REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wcs_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASLAPGSSR VELFKRKNST VPFEESNGTI RERVVHSFRI PTIVNVDGVM DATA SEQUENCE VAIADARYET SFDNSFIETA VKYSVDDGAT WNTQIAIKNS RASSVSRVVD DATA SEQUENCE PTVIVKGNKL YILVGSFNKT RNYWTQHRDG SDWEPLLVVG EVTKSAANGK DATA SEQUENCE TTATISWGKP VSLKPLFPAE FDGILTKEFV GGVGAAIVAS NGNLVYPVQI DATA SEQUENCE ADMGGRVFTK IMYSEDDGNT WKFAEGRSKF GCSEPAVLEW EGKLIINNRV DATA SEQUENCE DYNRRLVYES SDMGKTWVEA LGTLSHVWTN SPTSNQPDCQ SSFVAVTIEG DATA SEQUENCE KRVMLFTHPL NLKGRWMRDR LHLWMTDNQR IFDVGQISIG DENSGYSSVL DATA SEQUENCE YKDDKLYSLH EINTNDVYSL VFVRLIGELQ LMKSVVRTWK EEDNHLASIc DATA SEQUENCE TPVVPAXXXX XXAcGAAVPT AGLVGFLSHS ANGSVWEDVY RCVDANVANA DATA SEQUENCE ERVPNGLKFN GVGGGAVWPV ARQGQTRRYQ FANYRFTLVA TVTIDELPKG DATA SEQUENCE TSPLLGAGLE GPGDAKLLGL SYDKNRQWRP LYGAAPASPT GSWELHKKYH DATA SEQUENCE VVLTMADRQG SVYVDGQPLA GSGNTVVRGA TLPDISHFYI GGPRSKGAPT DATA SEQUENCE DSRVTVTNVV LYNRRLNSSE IRTLFLSQDM IGTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.523 177.584 -0.102 0.000 1.274 1 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 1 A CB 0.000 18.912 19.000 -0.147 0.000 0.831 2 A N 0.801 123.579 122.820 -0.070 0.000 1.942 2 A HA 0.655 4.973 4.320 -0.003 0.000 0.209 2 A C 1.294 178.834 177.584 -0.073 0.000 1.214 2 A CA 1.855 53.865 52.037 -0.045 0.000 0.686 2 A CB -0.151 18.840 19.000 -0.015 0.000 0.871 2 A HN 1.727 nan 8.150 nan 0.000 0.460 3 S N -2.191 113.459 115.700 -0.083 0.000 3.132 3 S HA 0.546 5.014 4.470 -0.003 0.000 0.322 3 S C -1.260 173.278 174.600 -0.103 0.000 1.124 3 S CA -0.537 57.609 58.200 -0.090 0.000 0.906 3 S CB 0.284 63.457 63.200 -0.046 0.000 1.349 3 S HN 0.560 nan 8.310 nan 0.000 0.686 4 L N 3.169 124.347 121.223 -0.075 0.000 2.562 4 L HA 0.469 4.807 4.340 -0.003 0.000 0.271 4 L C 0.383 177.218 176.870 -0.059 0.000 1.167 4 L CA 0.247 55.046 54.840 -0.068 0.000 0.917 4 L CB -0.406 41.631 42.059 -0.037 0.000 1.187 4 L HN 0.618 nan 8.230 nan 0.000 0.482 5 A N 7.603 130.381 122.820 -0.069 0.000 2.580 5 A HA 0.256 4.574 4.320 -0.003 0.000 0.244 5 A C -2.073 175.487 177.584 -0.040 0.000 1.045 5 A CA -0.765 51.240 52.037 -0.055 0.000 0.761 5 A CB -1.038 17.929 19.000 -0.056 0.000 0.962 5 A HN 0.724 nan 8.150 nan 0.000 0.512 6 P HA 0.185 nan 4.420 nan 0.000 0.264 6 P C 1.149 178.434 177.300 -0.025 0.000 1.179 6 P CA 1.892 64.978 63.100 -0.024 0.000 0.763 6 P CB 0.490 32.180 31.700 -0.017 0.000 0.806 7 G N 1.030 109.815 108.800 -0.023 0.000 2.176 7 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.253 7 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.253 7 G C 0.147 175.025 174.900 -0.036 0.000 0.979 7 G CA 0.096 45.180 45.100 -0.025 0.000 0.641 7 G HN 0.607 nan 8.290 nan 0.000 0.530 8 S N -0.315 115.361 115.700 -0.040 0.000 2.568 8 S HA 0.931 5.399 4.470 -0.003 0.000 0.302 8 S C 0.054 174.628 174.600 -0.044 0.000 1.082 8 S CA 0.262 58.431 58.200 -0.053 0.000 1.009 8 S CB 2.402 65.566 63.200 -0.060 0.000 1.069 8 S HN 1.767 nan 8.310 nan 0.000 0.500 9 S N 0.985 116.653 115.700 -0.053 0.000 2.683 9 S HA 0.795 5.263 4.470 -0.003 0.000 0.269 9 S C -1.549 173.015 174.600 -0.061 0.000 1.165 9 S CA -1.254 56.922 58.200 -0.041 0.000 0.840 9 S CB 1.509 64.695 63.200 -0.022 0.000 1.169 9 S HN 1.049 nan 8.310 nan 0.000 0.490 10 R N -0.727 119.752 120.500 -0.036 0.000 2.710 10 R HA 0.822 5.160 4.340 -0.003 0.000 0.270 10 R C -1.591 174.718 176.300 0.014 0.000 1.021 10 R CA -0.859 55.218 56.100 -0.038 0.000 0.889 10 R CB 1.379 31.653 30.300 -0.044 0.000 1.243 10 R HN 1.439 nan 8.270 nan 0.000 0.464 11 V N -1.889 118.061 119.914 0.060 0.000 2.962 11 V HA 0.516 4.634 4.120 -0.003 0.000 0.313 11 V C -0.485 175.636 176.094 0.044 0.000 1.099 11 V CA -0.989 61.352 62.300 0.067 0.000 0.971 11 V CB 1.952 33.838 31.823 0.104 0.000 1.028 11 V HN 0.979 nan 8.190 nan 0.000 0.430 12 E N 1.684 121.882 120.200 -0.003 0.000 1.865 12 E HA 0.209 4.557 4.350 -0.003 0.000 0.269 12 E C 0.470 177.004 176.600 -0.110 0.000 1.177 12 E CA -0.368 56.010 56.400 -0.036 0.000 0.932 12 E CB 1.038 30.721 29.700 -0.029 0.000 1.066 12 E HN 0.741 nan 8.360 nan 0.000 0.405 13 L N 4.940 126.071 121.223 -0.153 0.000 2.131 13 L HA 0.106 4.444 4.340 -0.003 0.000 0.206 13 L C -0.233 176.254 176.870 -0.638 0.000 1.087 13 L CA 1.522 56.107 54.840 -0.426 0.000 0.767 13 L CB 0.193 41.938 42.059 -0.524 0.000 0.917 13 L HN 0.398 nan 8.230 nan 0.000 0.441 14 F N 0.546 120.190 119.950 -0.511 0.000 2.434 14 F HA 0.384 4.909 4.527 -0.004 0.000 0.367 14 F C 0.190 175.676 175.800 -0.522 0.000 1.093 14 F CA -0.903 56.584 58.000 -0.856 0.000 1.085 14 F CB 0.662 38.971 39.000 -1.152 0.000 1.322 14 F HN -0.298 nan 8.300 nan 0.000 0.452 15 K N 3.783 124.074 120.400 -0.183 0.000 2.234 15 K HA 0.318 4.636 4.320 -0.003 0.000 0.282 15 K C 0.243 176.987 176.600 0.240 0.000 1.039 15 K CA -0.818 55.487 56.287 0.029 0.000 0.928 15 K CB 0.876 33.376 32.500 -0.000 0.000 1.039 15 K HN 0.541 nan 8.250 nan 0.000 0.470 16 R N 2.542 123.178 120.500 0.227 0.000 2.698 16 R HA -0.016 4.322 4.340 -0.003 0.000 0.266 16 R C -0.546 175.807 176.300 0.088 0.000 1.026 16 R CA -0.026 56.185 56.100 0.185 0.000 1.102 16 R CB -0.043 30.286 30.300 0.048 0.000 0.978 16 R HN 0.646 nan 8.270 nan 0.000 0.436 17 K N 0.068 120.488 120.400 0.033 0.000 2.975 17 K HA -0.293 4.025 4.320 -0.003 0.000 0.257 17 K C 0.285 176.917 176.600 0.053 0.000 1.005 17 K CA 1.368 57.660 56.287 0.008 0.000 0.738 17 K CB -0.824 31.642 32.500 -0.057 0.000 1.236 17 K HN 0.821 nan 8.250 nan 0.000 0.483 18 N N -0.693 118.073 118.700 0.110 0.000 2.575 18 N HA 0.006 4.744 4.740 -0.003 0.000 0.258 18 N C -0.794 174.774 175.510 0.097 0.000 1.019 18 N CA 0.171 53.270 53.050 0.081 0.000 0.909 18 N CB 0.841 39.358 38.487 0.050 0.000 1.728 18 N HN 0.064 nan 8.380 nan 0.000 0.604 19 S N 2.050 117.840 115.700 0.151 0.000 2.422 19 S HA 0.188 4.656 4.470 -0.003 0.000 0.283 19 S C 0.436 175.159 174.600 0.204 0.000 1.163 19 S CA -0.414 57.850 58.200 0.107 0.000 1.054 19 S CB 0.633 63.812 63.200 -0.035 0.000 0.967 19 S HN 0.382 nan 8.310 nan 0.000 0.499 20 T N 0.339 114.970 114.554 0.129 0.000 2.900 20 T HA 0.430 4.778 4.350 -0.003 0.000 0.307 20 T C 0.298 175.102 174.700 0.174 0.000 1.065 20 T CA -0.722 61.471 62.100 0.154 0.000 1.105 20 T CB 0.427 69.360 68.868 0.109 0.000 0.979 20 T HN 0.632 nan 8.240 nan 0.000 0.544 21 V N -1.635 118.416 119.914 0.228 0.000 2.914 21 V HA 0.755 4.873 4.120 -0.003 0.000 0.314 21 V C -2.973 173.271 176.094 0.249 0.000 1.084 21 V CA -3.197 59.241 62.300 0.230 0.000 0.963 21 V CB 1.883 33.878 31.823 0.286 0.000 1.025 21 V HN 0.793 nan 8.190 nan 0.000 0.432 22 P HA 0.234 nan 4.420 nan 0.000 0.273 22 P C -0.877 176.559 177.300 0.228 0.000 1.428 22 P CA 0.227 63.435 63.100 0.180 0.000 0.995 22 P CB -0.216 31.556 31.700 0.121 0.000 1.286 23 F N 2.796 122.817 119.950 0.120 0.000 2.410 23 F HA 0.283 4.808 4.527 -0.003 0.000 0.348 23 F C 0.512 176.343 175.800 0.053 0.000 1.106 23 F CA -0.481 57.580 58.000 0.100 0.000 1.163 23 F CB 1.048 40.084 39.000 0.060 0.000 1.129 23 F HN 0.189 nan 8.300 nan 0.000 0.516 24 E N 6.017 125.802 120.200 -0.692 0.000 2.092 24 E HA 0.115 4.463 4.350 -0.003 0.000 0.271 24 E C -0.747 175.502 176.600 -0.586 0.000 0.919 24 E CA -0.726 55.407 56.400 -0.445 0.000 0.760 24 E CB 0.732 30.269 29.700 -0.271 0.000 1.106 24 E HN 0.598 nan 8.360 nan 0.000 0.408 25 E N 2.607 122.674 120.200 -0.222 0.000 2.392 25 E HA 0.015 4.364 4.350 -0.003 0.000 0.264 25 E C 1.422 177.971 176.600 -0.085 0.000 1.024 25 E CA 0.678 57.035 56.400 -0.072 0.000 0.903 25 E CB 0.992 30.725 29.700 0.056 0.000 0.963 25 E HN 0.821 nan 8.360 nan 0.000 0.432 26 S N 4.293 119.969 115.700 -0.039 0.000 2.513 26 S HA -0.368 4.101 4.470 -0.003 0.000 0.311 26 S C 1.146 175.732 174.600 -0.023 0.000 1.227 26 S CA 2.799 60.987 58.200 -0.019 0.000 1.234 26 S CB -1.223 61.985 63.200 0.012 0.000 1.244 26 S HN 0.719 nan 8.310 nan 0.000 0.445 27 N N 0.085 118.778 118.700 -0.011 0.000 2.843 27 N HA 0.439 5.177 4.740 -0.003 0.000 0.284 27 N C 1.020 176.522 175.510 -0.013 0.000 1.274 27 N CA 0.650 53.695 53.050 -0.009 0.000 1.045 27 N CB 0.108 38.596 38.487 0.000 0.000 1.370 27 N HN 0.936 nan 8.380 nan 0.000 0.525 28 G N -0.076 108.707 108.800 -0.029 0.000 2.412 28 G HA2 -0.436 3.522 3.960 -0.003 0.000 0.252 28 G HA3 -0.436 3.522 3.960 -0.003 0.000 0.252 28 G C 0.492 175.380 174.900 -0.021 0.000 1.038 28 G CA 0.900 45.983 45.100 -0.028 0.000 0.628 28 G HN 0.763 nan 8.290 nan 0.000 0.531 29 T N 0.630 115.180 114.554 -0.007 0.000 2.946 29 T HA 0.392 4.740 4.350 -0.003 0.000 0.311 29 T C 0.247 174.956 174.700 0.014 0.000 1.063 29 T CA 0.279 62.385 62.100 0.010 0.000 1.139 29 T CB 0.279 69.160 68.868 0.023 0.000 0.994 29 T HN 0.554 nan 8.240 nan 0.000 0.547 30 I N 4.667 125.257 120.570 0.033 0.000 2.354 30 I HA 0.488 4.657 4.170 -0.003 0.000 0.292 30 I C 0.385 176.556 176.117 0.091 0.000 0.989 30 I CA -0.326 61.007 61.300 0.054 0.000 1.188 30 I CB 1.590 39.618 38.000 0.047 0.000 1.342 30 I HN 0.659 nan 8.210 nan 0.000 0.457 31 R N 5.392 125.982 120.500 0.150 0.000 2.513 31 R HA 0.405 4.743 4.340 -0.003 0.000 0.301 31 R C -1.091 175.311 176.300 0.171 0.000 0.968 31 R CA -0.670 55.519 56.100 0.149 0.000 0.872 31 R CB 1.441 31.838 30.300 0.162 0.000 1.177 31 R HN 0.386 nan 8.270 nan 0.000 0.444 32 E N 4.050 124.322 120.200 0.120 0.000 2.081 32 E HA 0.013 4.361 4.350 -0.003 0.000 0.270 32 E C -0.509 176.161 176.600 0.117 0.000 1.180 32 E CA 0.164 56.637 56.400 0.122 0.000 0.926 32 E CB 0.541 30.292 29.700 0.084 0.000 1.035 32 E HN 0.375 nan 8.360 nan 0.000 0.418 33 R N 2.187 122.785 120.500 0.164 0.000 2.346 33 R HA 0.287 4.626 4.340 -0.003 0.000 0.311 33 R C -0.254 176.152 176.300 0.176 0.000 0.983 33 R CA -0.622 55.553 56.100 0.125 0.000 0.880 33 R CB 0.982 31.320 30.300 0.062 0.000 1.100 33 R HN 0.180 nan 8.270 nan 0.000 0.453 34 V N 4.565 124.550 119.914 0.119 0.000 2.872 34 V HA 0.064 4.182 4.120 -0.003 0.000 0.307 34 V C -0.139 176.036 176.094 0.135 0.000 1.072 34 V CA 0.132 62.504 62.300 0.119 0.000 1.148 34 V CB 1.520 33.388 31.823 0.075 0.000 0.954 34 V HN 0.491 nan 8.190 nan 0.000 0.490 35 V N 4.126 124.074 119.914 0.057 0.000 2.487 35 V HA 0.285 4.403 4.120 -0.003 0.000 0.298 35 V C 0.813 176.824 176.094 -0.139 0.000 1.028 35 V CA -0.489 61.702 62.300 -0.182 0.000 0.860 35 V CB 1.212 32.584 31.823 -0.751 0.000 0.991 35 V HN 0.980 nan 8.190 nan 0.000 0.427 36 H N 2.957 121.932 119.070 -0.158 0.000 2.325 36 H HA -0.001 4.554 4.556 -0.003 0.000 0.296 36 H C 0.610 175.890 175.328 -0.080 0.000 1.053 36 H CA 1.919 57.929 56.048 -0.063 0.000 1.204 36 H CB 0.483 30.236 29.762 -0.015 0.000 1.383 36 H HN 0.594 nan 8.280 nan 0.000 0.532 37 S N -0.495 115.268 115.700 0.105 0.000 2.578 37 S HA 0.462 4.930 4.470 -0.003 0.000 0.301 37 S C -1.155 173.271 174.600 -0.289 0.000 1.091 37 S CA -0.654 57.588 58.200 0.071 0.000 1.032 37 S CB 1.620 64.983 63.200 0.273 0.000 1.064 37 S HN 0.229 nan 8.310 nan 0.000 0.508 38 F N 1.326 121.283 119.950 0.012 0.000 2.508 38 F HA 0.664 5.189 4.527 -0.003 0.000 0.325 38 F C 0.776 176.474 175.800 -0.169 0.000 1.090 38 F CA -0.754 57.176 58.000 -0.117 0.000 0.945 38 F CB 1.440 40.363 39.000 -0.129 0.000 1.156 38 F HN 0.262 nan 8.300 nan 0.000 0.463 39 R N 1.644 122.070 120.500 -0.123 0.000 2.831 39 R HA 0.587 4.925 4.340 -0.003 0.000 0.266 39 R C -1.246 174.883 176.300 -0.285 0.000 1.051 39 R CA -1.157 54.778 56.100 -0.274 0.000 0.943 39 R CB 1.954 31.957 30.300 -0.496 0.000 1.228 39 R HN 0.566 nan 8.270 nan 0.000 0.467 40 I N -0.256 120.114 120.570 -0.333 0.000 7.179 40 I HA -0.140 4.028 4.170 -0.003 0.000 0.126 40 I C -2.358 173.706 176.117 -0.088 0.000 1.827 40 I CA -0.244 60.949 61.300 -0.179 0.000 2.067 40 I CB -2.394 35.489 38.000 -0.195 0.000 3.592 40 I HN 0.475 nan 8.210 nan 0.000 0.178 41 P HA 0.389 nan 4.420 nan 0.000 0.275 41 P C -0.139 177.175 177.300 0.024 0.000 1.227 41 P CA 0.275 63.335 63.100 -0.067 0.000 0.781 41 P CB 1.445 33.127 31.700 -0.029 0.000 0.906 42 T N 3.574 118.141 114.554 0.022 0.000 3.109 42 T HA 0.454 4.802 4.350 -0.003 0.000 0.311 42 T C -0.504 174.261 174.700 0.109 0.000 1.011 42 T CA -0.278 61.873 62.100 0.086 0.000 1.026 42 T CB 0.732 69.657 68.868 0.095 0.000 1.047 42 T HN 0.347 nan 8.240 nan 0.000 0.448 43 I N 4.958 125.616 120.570 0.147 0.000 2.389 43 I HA 0.726 4.894 4.170 -0.003 0.000 0.288 43 I C -0.451 175.778 176.117 0.187 0.000 0.999 43 I CA -0.723 60.686 61.300 0.182 0.000 1.129 43 I CB 0.615 38.748 38.000 0.221 0.000 1.288 43 I HN 0.517 nan 8.210 nan 0.000 0.444 44 V N 3.442 123.465 119.914 0.182 0.000 3.126 44 V HA 0.677 4.795 4.120 -0.003 0.000 0.314 44 V C -1.005 175.177 176.094 0.146 0.000 1.138 44 V CA -0.833 61.567 62.300 0.167 0.000 1.034 44 V CB 1.928 33.848 31.823 0.162 0.000 1.075 44 V HN 0.801 nan 8.190 nan 0.000 0.442 45 N N 0.656 119.430 118.700 0.124 0.000 2.392 45 N HA 0.605 5.344 4.740 -0.003 0.000 0.283 45 N C -1.260 174.293 175.510 0.071 0.000 1.003 45 N CA -0.448 52.654 53.050 0.088 0.000 0.892 45 N CB 1.834 40.368 38.487 0.079 0.000 1.193 45 N HN 0.717 nan 8.380 nan 0.000 0.487 46 V N 3.555 123.495 119.914 0.044 0.000 2.304 46 V HA 0.282 4.400 4.120 -0.003 0.000 0.278 46 V C 0.065 176.153 176.094 -0.009 0.000 1.018 46 V CA -0.592 61.719 62.300 0.018 0.000 0.814 46 V CB 0.524 32.342 31.823 -0.007 0.000 1.021 46 V HN 0.952 nan 8.190 nan 0.000 0.440 47 D N 4.118 124.518 120.400 -0.001 0.000 2.837 47 D HA -0.173 4.465 4.640 -0.003 0.000 0.230 47 D C 1.287 177.576 176.300 -0.019 0.000 1.152 47 D CA 2.230 56.223 54.000 -0.013 0.000 0.736 47 D CB -1.055 39.727 40.800 -0.030 0.000 1.084 47 D HN 1.335 nan 8.370 nan 0.000 0.429 48 G N -2.632 106.161 108.800 -0.012 0.000 2.234 48 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.235 48 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.235 48 G C 0.358 175.235 174.900 -0.038 0.000 0.997 48 G CA 0.061 45.148 45.100 -0.022 0.000 0.623 48 G HN 0.918 nan 8.290 nan 0.000 0.514 49 V N 2.649 122.541 119.914 -0.037 0.000 2.498 49 V HA 0.540 4.658 4.120 -0.003 0.000 0.279 49 V C 1.003 177.087 176.094 -0.016 0.000 1.048 49 V CA -0.130 62.147 62.300 -0.040 0.000 0.967 49 V CB 1.568 33.364 31.823 -0.045 0.000 0.988 49 V HN 0.362 nan 8.190 nan 0.000 0.473 50 M N 4.740 124.308 119.600 -0.053 0.000 2.146 50 M HA 0.309 4.787 4.480 -0.003 0.000 0.352 50 M C -0.808 175.595 176.300 0.172 0.000 1.343 50 M CA -0.079 55.229 55.300 0.013 0.000 1.115 50 M CB 1.145 33.678 32.600 -0.111 0.000 1.657 50 M HN 0.443 nan 8.290 nan 0.000 0.471 51 V N 3.734 123.780 119.914 0.220 0.000 2.370 51 V HA 0.608 4.726 4.120 -0.003 0.000 0.283 51 V C 0.029 176.312 176.094 0.315 0.000 1.023 51 V CA -0.767 61.718 62.300 0.308 0.000 0.857 51 V CB 1.361 33.333 31.823 0.248 0.000 0.985 51 V HN 0.898 nan 8.190 nan 0.000 0.443 52 A N 6.403 129.441 122.820 0.363 0.000 2.287 52 A HA 0.892 5.211 4.320 -0.003 0.000 0.317 52 A C -0.878 176.843 177.584 0.228 0.000 1.220 52 A CA -0.387 51.795 52.037 0.241 0.000 0.835 52 A CB 0.508 19.581 19.000 0.123 0.000 1.180 52 A HN 0.718 nan 8.150 nan 0.000 0.500 53 I N 1.846 122.474 120.570 0.098 0.000 2.465 53 I HA 0.696 4.864 4.170 -0.003 0.000 0.291 53 I C 0.327 176.368 176.117 -0.127 0.000 1.014 53 I CA 0.212 61.528 61.300 0.026 0.000 1.093 53 I CB 2.105 40.134 38.000 0.048 0.000 1.267 53 I HN 0.800 nan 8.210 nan 0.000 0.431 54 A N 3.644 126.357 122.820 -0.179 0.000 2.606 54 A HA 0.644 4.963 4.320 -0.003 0.000 0.293 54 A C -1.561 175.925 177.584 -0.163 0.000 1.082 54 A CA -0.774 51.104 52.037 -0.264 0.000 0.685 54 A CB 1.027 19.675 19.000 -0.586 0.000 1.284 54 A HN 0.522 nan 8.150 nan 0.000 0.408 55 D N 1.486 121.779 120.400 -0.177 0.000 2.450 55 D HA 0.422 5.060 4.640 -0.003 0.000 0.247 55 D C 0.329 176.522 176.300 -0.179 0.000 1.162 55 D CA 1.126 55.017 54.000 -0.181 0.000 0.879 55 D CB 1.115 41.785 40.800 -0.216 0.000 1.163 55 D HN 0.750 nan 8.370 nan 0.000 0.472 56 A N 4.523 127.199 122.820 -0.240 0.000 2.294 56 A HA 0.316 4.634 4.320 -0.003 0.000 0.316 56 A C 0.253 177.456 177.584 -0.633 0.000 1.359 56 A CA -0.636 51.103 52.037 -0.496 0.000 0.956 56 A CB 0.311 19.012 19.000 -0.498 0.000 1.155 56 A HN 0.398 nan 8.150 nan 0.000 0.544 57 R N 3.204 123.365 120.500 -0.565 0.000 2.369 57 R HA 0.229 4.567 4.340 -0.003 0.000 0.310 57 R C -0.335 175.820 176.300 -0.242 0.000 1.141 57 R CA -0.150 55.762 56.100 -0.313 0.000 1.116 57 R CB 0.288 30.465 30.300 -0.205 0.000 1.135 57 R HN 0.877 nan 8.270 nan 0.000 0.529 58 Y N 1.242 121.520 120.300 -0.038 0.000 2.049 58 Y HA -0.289 4.259 4.550 -0.003 0.000 0.277 58 Y C 2.172 178.077 175.900 0.008 0.000 1.143 58 Y CA 1.509 59.604 58.100 -0.010 0.000 1.115 58 Y CB 0.295 38.816 38.460 0.100 0.000 0.975 58 Y HN 0.427 nan 8.280 nan 0.000 0.487 59 E N -0.745 119.564 120.200 0.182 0.000 2.075 59 E HA 0.011 4.359 4.350 -0.003 0.000 0.190 59 E C 0.925 177.473 176.600 -0.088 0.000 0.969 59 E CA 1.326 57.765 56.400 0.064 0.000 0.815 59 E CB -0.260 29.449 29.700 0.015 0.000 0.776 59 E HN 0.395 nan 8.360 nan 0.000 0.457 60 T N -2.024 112.418 114.554 -0.187 0.000 2.843 60 T HA 0.231 4.579 4.350 -0.003 0.000 0.302 60 T C 0.623 175.182 174.700 -0.235 0.000 1.232 60 T CA -0.127 61.695 62.100 -0.462 0.000 1.009 60 T CB 1.614 70.461 68.868 -0.035 0.000 1.254 60 T HN -0.066 nan 8.240 nan 0.000 0.504 61 S N 0.453 116.026 115.700 -0.212 0.000 2.607 61 S HA 0.225 4.693 4.470 -0.003 0.000 0.224 61 S C 0.182 174.690 174.600 -0.153 0.000 0.969 61 S CA -0.577 57.575 58.200 -0.080 0.000 0.927 61 S CB -1.064 62.195 63.200 0.100 0.000 0.772 61 S HN 0.574 nan 8.310 nan 0.000 0.533 62 F N 2.999 122.869 119.950 -0.133 0.000 2.543 62 F HA 0.195 4.720 4.527 -0.003 0.000 0.375 62 F C 1.468 177.199 175.800 -0.115 0.000 1.075 62 F CA -0.549 57.389 58.000 -0.103 0.000 1.225 62 F CB 0.324 39.259 39.000 -0.108 0.000 1.099 62 F HN 0.031 nan 8.300 nan 0.000 0.561 63 D N 1.710 122.132 120.400 0.038 0.000 2.276 63 D HA -0.250 4.388 4.640 -0.003 0.000 0.200 63 D C 0.342 176.612 176.300 -0.051 0.000 1.004 63 D CA 1.517 55.525 54.000 0.013 0.000 0.898 63 D CB -0.043 40.886 40.800 0.214 0.000 0.906 63 D HN 0.537 nan 8.370 nan 0.000 0.457 64 N N 0.507 119.160 118.700 -0.079 0.000 3.012 64 N HA 0.131 4.869 4.740 -0.003 0.000 0.270 64 N C -0.528 174.953 175.510 -0.048 0.000 1.469 64 N CA -0.083 52.890 53.050 -0.129 0.000 0.928 64 N CB 1.184 39.513 38.487 -0.264 0.000 1.219 64 N HN 0.033 nan 8.380 nan 0.000 0.492 65 S N -0.271 115.431 115.700 0.003 0.000 2.911 65 S HA 0.468 4.936 4.470 -0.003 0.000 0.319 65 S C -0.745 173.934 174.600 0.131 0.000 1.154 65 S CA -0.769 57.465 58.200 0.056 0.000 0.857 65 S CB 1.152 64.387 63.200 0.059 0.000 1.279 65 S HN 0.181 nan 8.310 nan 0.000 0.593 66 F N 1.557 121.521 119.950 0.024 0.000 2.404 66 F HA 0.648 5.173 4.527 -0.003 0.000 0.359 66 F C -0.672 175.236 175.800 0.180 0.000 1.134 66 F CA -0.878 57.175 58.000 0.088 0.000 1.160 66 F CB -0.466 38.573 39.000 0.065 0.000 1.186 66 F HN 0.362 nan 8.300 nan 0.000 0.526 67 I N 4.697 125.164 120.570 -0.172 0.000 2.828 67 I HA 0.477 4.645 4.170 -0.003 0.000 0.302 67 I C -0.952 175.066 176.117 -0.165 0.000 1.101 67 I CA -0.767 60.461 61.300 -0.121 0.000 1.031 67 I CB 2.464 40.395 38.000 -0.115 0.000 1.231 67 I HN 0.422 nan 8.210 nan 0.000 0.427 68 E N 1.491 121.633 120.200 -0.096 0.000 2.413 68 E HA 0.370 4.718 4.350 -0.003 0.000 0.277 68 E C -1.473 175.062 176.600 -0.108 0.000 0.958 68 E CA -0.905 55.454 56.400 -0.068 0.000 0.779 68 E CB 2.416 32.168 29.700 0.086 0.000 1.278 68 E HN 0.446 nan 8.360 nan 0.000 0.456 69 T N 1.376 115.852 114.554 -0.130 0.000 2.814 69 T HA 0.430 4.778 4.350 -0.003 0.000 0.297 69 T C -0.264 174.358 174.700 -0.130 0.000 0.956 69 T CA -0.319 61.688 62.100 -0.155 0.000 1.123 69 T CB 0.677 69.418 68.868 -0.213 0.000 0.902 69 T HN 0.461 nan 8.240 nan 0.000 0.528 70 A N 3.302 126.091 122.820 -0.052 0.000 2.325 70 A HA 0.802 5.120 4.320 -0.003 0.000 0.333 70 A C -0.616 177.023 177.584 0.091 0.000 1.155 70 A CA -0.651 51.425 52.037 0.066 0.000 0.814 70 A CB 1.110 20.253 19.000 0.238 0.000 1.206 70 A HN 0.667 nan 8.150 nan 0.000 0.482 71 V N 2.152 122.152 119.914 0.143 0.000 2.686 71 V HA 0.422 4.540 4.120 -0.003 0.000 0.306 71 V C -0.528 175.739 176.094 0.288 0.000 1.065 71 V CA -0.654 61.788 62.300 0.238 0.000 0.894 71 V CB 2.054 34.026 31.823 0.248 0.000 1.004 71 V HN 0.914 nan 8.190 nan 0.000 0.424 72 K N 4.578 125.162 120.400 0.308 0.000 2.376 72 K HA 0.655 4.973 4.320 -0.003 0.000 0.257 72 K C -1.597 175.330 176.600 0.543 0.000 0.939 72 K CA -0.640 55.765 56.287 0.198 0.000 0.809 72 K CB 2.304 34.648 32.500 -0.259 0.000 1.121 72 K HN 0.735 nan 8.250 nan 0.000 0.425 73 Y N -1.343 119.202 120.300 0.409 0.000 2.570 73 Y HA 0.725 5.274 4.550 -0.002 0.000 0.345 73 Y C -0.501 175.307 175.900 -0.153 0.000 1.014 73 Y CA -1.217 57.022 58.100 0.232 0.000 1.063 73 Y CB 2.023 40.557 38.460 0.123 0.000 1.272 73 Y HN 0.381 nan 8.280 nan 0.000 0.477 74 S N 0.932 116.414 115.700 -0.363 0.000 2.575 74 S HA 0.468 4.936 4.470 -0.003 0.000 0.278 74 S C -0.344 174.035 174.600 -0.367 0.000 1.139 74 S CA -0.216 57.545 58.200 -0.732 0.000 0.954 74 S CB 1.380 63.566 63.200 -1.689 0.000 1.054 74 S HN 1.405 nan 8.310 nan 0.000 0.483 75 V N 0.896 120.660 119.914 -0.251 0.000 3.621 75 V HA 0.443 4.561 4.120 -0.003 0.000 0.285 75 V C 0.023 176.023 176.094 -0.158 0.000 1.346 75 V CA 0.629 62.839 62.300 -0.151 0.000 1.104 75 V CB -0.443 31.338 31.823 -0.070 0.000 0.913 75 V HN 0.798 nan 8.190 nan 0.000 0.432 76 D N -1.021 119.245 120.400 -0.223 0.000 2.891 76 D HA 0.250 4.888 4.640 -0.003 0.000 0.312 76 D C -0.045 176.164 176.300 -0.152 0.000 1.354 76 D CA -0.405 53.501 54.000 -0.158 0.000 0.838 76 D CB -0.119 40.599 40.800 -0.136 0.000 1.117 76 D HN 0.126 nan 8.370 nan 0.000 0.473 77 D N 0.488 120.785 120.400 -0.172 0.000 2.699 77 D HA -0.136 4.502 4.640 -0.003 0.000 0.239 77 D C 1.465 177.738 176.300 -0.045 0.000 1.136 77 D CA 1.546 55.487 54.000 -0.097 0.000 0.668 77 D CB -1.246 39.583 40.800 0.050 0.000 1.060 77 D HN 0.712 nan 8.370 nan 0.000 0.429 78 G N -1.190 107.406 108.800 -0.340 0.000 2.184 78 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.264 78 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.264 78 G C 1.312 176.201 174.900 -0.017 0.000 0.975 78 G CA 1.024 45.972 45.100 -0.253 0.000 0.642 78 G HN 1.055 nan 8.290 nan 0.000 0.536 79 A N -0.751 122.002 122.820 -0.111 0.000 1.972 79 A HA 0.440 4.758 4.320 -0.003 0.000 0.219 79 A C 1.627 179.171 177.584 -0.068 0.000 1.169 79 A CA 2.672 54.696 52.037 -0.022 0.000 0.635 79 A CB -0.191 18.784 19.000 -0.041 0.000 0.810 79 A HN 2.146 nan 8.150 nan 0.000 0.446 80 T N -5.713 108.666 114.554 -0.292 0.000 2.894 80 T HA 0.536 4.884 4.350 -0.003 0.000 0.309 80 T C -1.571 172.793 174.700 -0.560 0.000 1.208 80 T CA -0.747 61.212 62.100 -0.235 0.000 1.016 80 T CB 0.998 69.776 68.868 -0.150 0.000 1.192 80 T HN 0.325 nan 8.240 nan 0.000 0.491 81 W N 0.878 122.047 121.300 -0.219 0.000 2.915 81 W HA 0.634 5.293 4.660 -0.002 0.000 0.337 81 W C -0.637 175.674 176.519 -0.347 0.000 1.102 81 W CA -0.539 56.625 57.345 -0.300 0.000 1.224 81 W CB 1.814 31.066 29.460 -0.347 0.000 1.416 81 W HN 0.707 nan 8.180 nan 0.000 0.503 82 N N 0.817 119.323 118.700 -0.324 0.000 2.473 82 N HA 0.632 5.370 4.740 -0.003 0.000 0.291 82 N C -0.864 174.451 175.510 -0.326 0.000 1.083 82 N CA -0.334 52.421 53.050 -0.491 0.000 0.951 82 N CB 1.464 39.263 38.487 -1.146 0.000 1.164 82 N HN 0.136 nan 8.380 nan 0.000 0.480 83 T N 1.754 116.216 114.554 -0.153 0.000 2.812 83 T HA 0.439 4.787 4.350 -0.003 0.000 0.282 83 T C -0.660 174.079 174.700 0.065 0.000 0.990 83 T CA -0.528 61.548 62.100 -0.039 0.000 0.960 83 T CB 1.075 69.898 68.868 -0.076 0.000 0.948 83 T HN 0.350 nan 8.240 nan 0.000 0.438 84 Q N 1.544 121.432 119.800 0.146 0.000 2.528 84 Q HA 0.606 4.945 4.340 -0.003 0.000 0.289 84 Q C -1.192 174.879 176.000 0.119 0.000 1.091 84 Q CA -1.101 54.809 55.803 0.180 0.000 0.797 84 Q CB 2.189 31.119 28.738 0.319 0.000 1.466 84 Q HN 0.384 nan 8.270 nan 0.000 0.436 85 I N 1.682 122.296 120.570 0.074 0.000 2.390 85 I HA 0.253 4.421 4.170 -0.003 0.000 0.283 85 I C 0.365 176.399 176.117 -0.138 0.000 1.016 85 I CA 0.079 61.384 61.300 0.008 0.000 1.151 85 I CB 0.797 38.847 38.000 0.085 0.000 1.293 85 I HN 0.851 nan 8.210 nan 0.000 0.458 86 A N 7.428 130.028 122.820 -0.365 0.000 1.930 86 A HA 0.232 4.550 4.320 -0.003 0.000 0.215 86 A C 0.917 178.186 177.584 -0.525 0.000 1.176 86 A CA 1.050 52.575 52.037 -0.854 0.000 0.632 86 A CB 0.166 18.165 19.000 -1.668 0.000 0.819 86 A HN 0.587 nan 8.150 nan 0.000 0.445 87 I N 0.164 120.534 120.570 -0.334 0.000 2.468 87 I HA 0.279 4.447 4.170 -0.003 0.000 0.285 87 I C -1.153 174.875 176.117 -0.149 0.000 1.039 87 I CA -0.842 60.328 61.300 -0.218 0.000 1.074 87 I CB 2.163 40.033 38.000 -0.217 0.000 1.228 87 I HN -0.096 nan 8.210 nan 0.000 0.436 88 K N 5.448 125.775 120.400 -0.123 0.000 2.218 88 K HA 0.266 4.584 4.320 -0.003 0.000 0.276 88 K C 0.170 176.698 176.600 -0.120 0.000 1.022 88 K CA -0.409 55.810 56.287 -0.114 0.000 0.946 88 K CB 0.533 32.961 32.500 -0.120 0.000 1.000 88 K HN 0.615 nan 8.250 nan 0.000 0.468 89 N N -0.407 118.210 118.700 -0.138 0.000 2.327 89 N HA -0.025 4.714 4.740 -0.003 0.000 0.257 89 N C 0.350 175.809 175.510 -0.085 0.000 1.281 89 N CA -0.196 52.768 53.050 -0.144 0.000 0.942 89 N CB 0.701 39.045 38.487 -0.238 0.000 1.199 89 N HN 0.528 nan 8.380 nan 0.000 0.532 90 S N -0.735 114.929 115.700 -0.060 0.000 2.555 90 S HA -0.074 4.394 4.470 -0.003 0.000 0.230 90 S C 0.221 174.833 174.600 0.021 0.000 0.978 90 S CA -0.275 57.907 58.200 -0.029 0.000 0.934 90 S CB -0.374 62.805 63.200 -0.034 0.000 0.766 90 S HN 0.598 nan 8.310 nan 0.000 0.533 91 R N 0.227 120.772 120.500 0.075 0.000 3.059 91 R HA -0.178 4.160 4.340 -0.003 0.000 0.251 91 R C 0.600 176.970 176.300 0.116 0.000 0.886 91 R CA 0.772 56.978 56.100 0.176 0.000 0.634 91 R CB -2.575 27.819 30.300 0.156 0.000 1.282 91 R HN 0.679 nan 8.270 nan 0.000 0.487 92 A N -0.647 122.241 122.820 0.112 0.000 2.211 92 A HA 0.239 4.557 4.320 -0.003 0.000 0.208 92 A C 0.775 178.402 177.584 0.070 0.000 1.250 92 A CA 1.030 53.109 52.037 0.069 0.000 0.935 92 A CB 0.555 19.583 19.000 0.046 0.000 0.982 92 A HN 0.685 nan 8.150 nan 0.000 0.490 93 S N -1.664 114.102 115.700 0.109 0.000 2.776 93 S HA 0.408 4.876 4.470 -0.003 0.000 0.292 93 S C 0.835 175.494 174.600 0.098 0.000 1.187 93 S CA 0.462 58.709 58.200 0.078 0.000 0.834 93 S CB 0.736 63.976 63.200 0.067 0.000 1.199 93 S HN 0.797 nan 8.310 nan 0.000 0.514 94 S N -0.282 115.432 115.700 0.024 0.000 2.507 94 S HA -0.053 4.415 4.470 -0.003 0.000 0.235 94 S C 1.363 176.036 174.600 0.121 0.000 0.988 94 S CA 0.981 59.157 58.200 -0.040 0.000 0.944 94 S CB -0.929 62.217 63.200 -0.090 0.000 0.762 94 S HN 1.666 nan 8.310 nan 0.000 0.526 95 V N -2.656 117.370 119.914 0.186 0.000 3.432 95 V HA 0.429 4.547 4.120 -0.003 0.000 0.298 95 V C 0.433 176.647 176.094 0.200 0.000 1.464 95 V CA -0.480 61.934 62.300 0.190 0.000 1.046 95 V CB -0.443 31.417 31.823 0.062 0.000 0.887 95 V HN 0.265 nan 8.190 nan 0.000 0.441 96 S N 3.040 118.882 115.700 0.238 0.000 2.561 96 S HA 0.391 4.859 4.470 -0.003 0.000 0.294 96 S C 0.238 174.812 174.600 -0.042 0.000 1.294 96 S CA 0.403 58.679 58.200 0.126 0.000 1.055 96 S CB 0.034 63.318 63.200 0.140 0.000 0.819 96 S HN 0.958 nan 8.310 nan 0.000 0.503 97 R N -0.689 119.793 120.500 -0.031 0.000 2.687 97 R HA 0.596 4.934 4.340 -0.003 0.000 0.265 97 R C -1.909 174.377 176.300 -0.023 0.000 1.048 97 R CA -1.083 54.976 56.100 -0.068 0.000 0.884 97 R CB 0.716 31.026 30.300 0.016 0.000 1.258 97 R HN 0.397 nan 8.270 nan 0.000 0.469 98 V N -0.524 119.342 119.914 -0.080 0.000 2.483 98 V HA 0.831 4.949 4.120 -0.003 0.000 0.297 98 V C 0.091 176.139 176.094 -0.078 0.000 1.027 98 V CA -0.655 61.592 62.300 -0.088 0.000 0.855 98 V CB 1.131 32.870 31.823 -0.139 0.000 0.995 98 V HN 0.772 nan 8.190 nan 0.000 0.424 99 V N 0.094 119.977 119.914 -0.051 0.000 3.102 99 V HA 0.827 4.945 4.120 -0.003 0.000 0.312 99 V C -0.303 175.733 176.094 -0.098 0.000 1.135 99 V CA -0.670 61.593 62.300 -0.062 0.000 1.022 99 V CB 1.739 33.554 31.823 -0.012 0.000 1.056 99 V HN 0.913 nan 8.190 nan 0.000 0.436 100 D N -0.053 120.287 120.400 -0.100 0.000 2.737 100 D HA -0.084 4.554 4.640 -0.003 0.000 0.243 100 D C -2.692 173.558 176.300 -0.082 0.000 1.109 100 D CA 0.689 54.639 54.000 -0.083 0.000 0.702 100 D CB -1.278 39.459 40.800 -0.105 0.000 1.068 100 D HN 0.704 nan 8.370 nan 0.000 0.432 101 P HA 0.117 nan 4.420 nan 0.000 0.264 101 P C -0.258 177.037 177.300 -0.008 0.000 1.193 101 P CA 0.404 63.470 63.100 -0.057 0.000 0.763 101 P CB 0.883 32.552 31.700 -0.052 0.000 0.810 102 T N 2.383 116.931 114.554 -0.009 0.000 2.876 102 T HA 0.520 4.868 4.350 -0.003 0.000 0.289 102 T C -0.605 174.233 174.700 0.230 0.000 1.014 102 T CA -0.451 61.695 62.100 0.076 0.000 0.986 102 T CB 1.164 70.004 68.868 -0.046 0.000 1.021 102 T HN -0.027 nan 8.240 nan 0.000 0.458 103 V N 3.802 123.912 119.914 0.328 0.000 2.588 103 V HA 0.609 4.727 4.120 -0.003 0.000 0.304 103 V C -0.714 175.577 176.094 0.328 0.000 1.042 103 V CA -0.818 61.684 62.300 0.336 0.000 0.877 103 V CB 1.777 33.740 31.823 0.234 0.000 0.996 103 V HN 0.797 nan 8.190 nan 0.000 0.425 104 I N 4.192 124.953 120.570 0.319 0.000 2.478 104 I HA 0.431 4.599 4.170 -0.003 0.000 0.287 104 I C -0.621 175.659 176.117 0.272 0.000 1.042 104 I CA -0.845 60.573 61.300 0.197 0.000 1.067 104 I CB 2.190 40.188 38.000 -0.004 0.000 1.233 104 I HN 0.274 nan 8.210 nan 0.000 0.431 105 V N 6.285 126.317 119.914 0.196 0.000 2.498 105 V HA 0.330 4.448 4.120 -0.003 0.000 0.279 105 V C 0.133 176.325 176.094 0.163 0.000 1.048 105 V CA -0.340 62.067 62.300 0.179 0.000 0.967 105 V CB 1.418 33.320 31.823 0.132 0.000 0.988 105 V HN 0.650 nan 8.190 nan 0.000 0.473 106 K N 3.452 123.964 120.400 0.187 0.000 2.740 106 K HA 0.526 4.844 4.320 -0.003 0.000 0.246 106 K C 0.398 177.061 176.600 0.105 0.000 1.021 106 K CA 0.438 56.809 56.287 0.140 0.000 1.021 106 K CB 0.906 33.495 32.500 0.148 0.000 1.233 106 K HN 1.006 nan 8.250 nan 0.000 0.497 107 G N 3.518 112.355 108.800 0.061 0.000 2.523 107 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.271 107 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.271 107 G C 0.175 175.082 174.900 0.010 0.000 1.146 107 G CA 0.442 45.561 45.100 0.032 0.000 0.961 107 G HN 0.760 nan 8.290 nan 0.000 0.549 108 N N 1.555 120.246 118.700 -0.015 0.000 2.434 108 N HA 0.180 4.918 4.740 -0.003 0.000 0.196 108 N C 0.433 175.887 175.510 -0.093 0.000 1.183 108 N CA 0.983 53.998 53.050 -0.057 0.000 0.849 108 N CB 0.151 38.595 38.487 -0.071 0.000 0.992 108 N HN 0.791 nan 8.380 nan 0.000 0.460 109 K N 0.040 120.409 120.400 -0.052 0.000 2.208 109 K HA 0.524 4.842 4.320 -0.003 0.000 0.247 109 K C -0.959 175.593 176.600 -0.081 0.000 0.953 109 K CA -0.824 55.391 56.287 -0.120 0.000 0.837 109 K CB 1.930 34.367 32.500 -0.106 0.000 1.131 109 K HN -0.034 nan 8.250 nan 0.000 0.431 110 L N 2.267 123.371 121.223 -0.199 0.000 2.385 110 L HA 0.435 4.773 4.340 -0.003 0.000 0.273 110 L C -1.308 175.499 176.870 -0.106 0.000 0.990 110 L CA -0.738 54.094 54.840 -0.013 0.000 0.821 110 L CB 0.994 43.114 42.059 0.101 0.000 1.279 110 L HN 0.500 nan 8.230 nan 0.000 0.412 111 Y N 3.922 124.351 120.300 0.215 0.000 2.328 111 Y HA 0.661 5.208 4.550 -0.005 0.000 0.337 111 Y C -0.169 175.936 175.900 0.343 0.000 0.966 111 Y CA -0.467 57.802 58.100 0.282 0.000 1.136 111 Y CB 1.529 40.160 38.460 0.285 0.000 1.170 111 Y HN 0.350 nan 8.280 nan 0.000 0.470 112 I N 4.635 125.438 120.570 0.389 0.000 2.545 112 I HA 0.380 4.548 4.170 -0.003 0.000 0.292 112 I C -1.434 174.745 176.117 0.104 0.000 1.040 112 I CA -1.006 60.438 61.300 0.241 0.000 1.068 112 I CB 2.186 40.274 38.000 0.147 0.000 1.251 112 I HN 0.370 nan 8.210 nan 0.000 0.424 113 L N 8.492 129.673 121.223 -0.070 0.000 2.381 113 L HA 0.790 5.128 4.340 -0.003 0.000 0.274 113 L C -0.965 175.754 176.870 -0.252 0.000 0.988 113 L CA -0.519 54.157 54.840 -0.274 0.000 0.824 113 L CB 1.789 43.424 42.059 -0.708 0.000 1.263 113 L HN 0.400 nan 8.230 nan 0.000 0.410 114 V N 1.643 121.406 119.914 -0.251 0.000 2.925 114 V HA 0.956 5.074 4.120 -0.003 0.000 0.311 114 V C 0.300 176.213 176.094 -0.302 0.000 1.104 114 V CA -0.300 61.859 62.300 -0.235 0.000 0.954 114 V CB 1.250 32.963 31.823 -0.183 0.000 1.022 114 V HN 0.923 nan 8.190 nan 0.000 0.427 115 G N 1.180 109.812 108.800 -0.280 0.000 2.483 115 G HA2 0.476 4.434 3.960 -0.003 0.000 0.248 115 G HA3 0.476 4.434 3.960 -0.003 0.000 0.248 115 G C -0.159 174.483 174.900 -0.430 0.000 1.248 115 G CA 0.207 45.102 45.100 -0.342 0.000 0.838 115 G HN 1.353 nan 8.290 nan 0.000 0.566 116 S N 0.652 115.896 115.700 -0.760 0.000 2.647 116 S HA 0.715 5.183 4.470 -0.003 0.000 0.300 116 S C -1.093 173.066 174.600 -0.734 0.000 1.129 116 S CA -0.758 57.092 58.200 -0.584 0.000 1.029 116 S CB 0.284 63.220 63.200 -0.440 0.000 1.007 116 S HN 0.352 nan 8.310 nan 0.000 0.484 117 F N 3.586 123.518 119.950 -0.029 0.000 2.522 117 F HA 0.559 5.084 4.527 -0.003 0.000 0.324 117 F C 1.217 177.018 175.800 0.002 0.000 1.077 117 F CA -0.911 57.111 58.000 0.036 0.000 0.944 117 F CB 1.786 40.845 39.000 0.099 0.000 1.175 117 F HN 0.456 nan 8.300 nan 0.000 0.468 118 N N 0.921 119.731 118.700 0.183 0.000 2.511 118 N HA 0.098 4.837 4.740 -0.003 0.000 0.190 118 N C 0.826 176.395 175.510 0.098 0.000 1.037 118 N CA 0.990 54.098 53.050 0.096 0.000 0.895 118 N CB 0.203 38.719 38.487 0.048 0.000 1.149 118 N HN 0.578 nan 8.380 nan 0.000 0.437 119 K N -0.493 119.960 120.400 0.089 0.000 2.603 119 K HA 0.140 4.458 4.320 -0.003 0.000 0.205 119 K C -0.024 176.586 176.600 0.018 0.000 1.500 119 K CA 0.081 56.397 56.287 0.047 0.000 1.059 119 K CB 0.432 32.946 32.500 0.024 0.000 1.416 119 K HN 0.062 nan 8.250 nan 0.000 0.562 120 T N 0.662 115.218 114.554 0.003 0.000 2.946 120 T HA 0.078 4.426 4.350 -0.003 0.000 0.312 120 T C 0.847 175.520 174.700 -0.045 0.000 1.066 120 T CA -0.063 62.001 62.100 -0.061 0.000 1.138 120 T CB 1.005 69.755 68.868 -0.198 0.000 1.014 120 T HN 0.098 nan 8.240 nan 0.000 0.544 121 R N 1.510 121.973 120.500 -0.060 0.000 2.265 121 R HA 0.090 4.428 4.340 -0.003 0.000 0.194 121 R C 0.557 176.762 176.300 -0.157 0.000 0.931 121 R CA 0.049 56.091 56.100 -0.096 0.000 1.032 121 R CB -0.017 30.229 30.300 -0.090 0.000 0.980 121 R HN 0.828 nan 8.270 nan 0.000 0.497 122 N N -0.424 118.216 118.700 -0.099 0.000 2.518 122 N HA 0.031 4.769 4.740 -0.003 0.000 0.284 122 N C -0.620 174.773 175.510 -0.196 0.000 1.230 122 N CA -0.680 52.260 53.050 -0.183 0.000 0.941 122 N CB -0.052 38.418 38.487 -0.028 0.000 1.219 122 N HN -0.194 nan 8.380 nan 0.000 0.560 123 Y N 0.530 120.816 120.300 -0.022 0.000 2.702 123 Y HA -0.054 4.494 4.550 -0.003 0.000 0.336 123 Y C 1.727 177.409 175.900 -0.362 0.000 1.235 123 Y CA -0.303 57.733 58.100 -0.107 0.000 1.492 123 Y CB 0.352 38.754 38.460 -0.096 0.000 1.308 123 Y HN 0.640 nan 8.280 nan 0.000 0.589 124 W N 1.337 122.334 121.300 -0.505 0.000 2.350 124 W HA -0.226 4.433 4.660 -0.002 0.000 0.289 124 W C 1.417 177.481 176.519 -0.759 0.000 1.215 124 W CA 1.960 58.669 57.345 -1.059 0.000 1.236 124 W CB -1.728 27.468 29.460 -0.440 0.000 1.130 124 W HN 0.625 nan 8.180 nan 0.000 0.541 125 T N -1.347 112.540 114.554 -1.111 0.000 3.023 125 T HA 0.039 4.387 4.350 -0.003 0.000 0.266 125 T C 2.122 176.585 174.700 -0.394 0.000 1.093 125 T CA 2.103 63.666 62.100 -0.894 0.000 1.129 125 T CB -0.553 67.748 68.868 -0.944 0.000 0.899 125 T HN 0.326 nan 8.240 nan 0.000 0.491 126 Q N 0.528 120.166 119.800 -0.269 0.000 2.451 126 Q HA 0.150 4.488 4.340 -0.003 0.000 0.206 126 Q C 0.645 176.686 176.000 0.069 0.000 0.947 126 Q CA 0.248 56.013 55.803 -0.064 0.000 0.937 126 Q CB -0.989 27.754 28.738 0.008 0.000 1.025 126 Q HN 0.815 nan 8.270 nan 0.000 0.511 127 H N 0.505 119.570 119.070 -0.008 0.000 3.125 127 H HA 0.272 4.826 4.556 -0.003 0.000 0.310 127 H C 1.935 177.285 175.328 0.038 0.000 0.980 127 H CA 0.560 56.632 56.048 0.040 0.000 1.422 127 H CB 0.540 30.362 29.762 0.100 0.000 1.432 127 H HN 0.557 nan 8.280 nan 0.000 0.577 128 R N 3.438 124.025 120.500 0.145 0.000 2.113 128 R HA -0.158 4.181 4.340 -0.003 0.000 0.244 128 R C 0.632 176.993 176.300 0.103 0.000 1.142 128 R CA 2.336 58.490 56.100 0.090 0.000 0.953 128 R CB -0.994 29.339 30.300 0.055 0.000 0.860 128 R HN 0.885 nan 8.270 nan 0.000 0.438 129 D N -5.479 114.998 120.400 0.128 0.000 2.798 129 D HA 0.446 5.084 4.640 -0.003 0.000 0.308 129 D C 0.584 177.013 176.300 0.215 0.000 1.187 129 D CA -0.020 54.068 54.000 0.147 0.000 1.033 129 D CB 0.467 41.338 40.800 0.118 0.000 1.445 129 D HN 0.092 nan 8.370 nan 0.000 0.550 130 G N -1.159 107.785 108.800 0.239 0.000 3.591 130 G HA2 0.241 4.200 3.960 -0.003 0.000 0.282 130 G HA3 0.241 4.200 3.960 -0.003 0.000 0.282 130 G C 0.725 175.879 174.900 0.423 0.000 1.238 130 G CA 0.319 45.629 45.100 0.350 0.000 0.993 130 G HN 0.421 nan 8.290 nan 0.000 0.542 131 S N -0.670 115.187 115.700 0.262 0.000 2.425 131 S HA -0.074 4.394 4.470 -0.003 0.000 0.225 131 S C 1.579 176.275 174.600 0.160 0.000 1.024 131 S CA 1.017 59.328 58.200 0.186 0.000 0.951 131 S CB 0.075 63.342 63.200 0.112 0.000 0.796 131 S HN 0.208 nan 8.310 nan 0.000 0.498 132 D N 0.458 120.967 120.400 0.181 0.000 2.312 132 D HA 0.071 4.709 4.640 -0.003 0.000 0.211 132 D C 0.165 176.588 176.300 0.206 0.000 0.964 132 D CA 0.271 54.373 54.000 0.170 0.000 0.877 132 D CB 0.080 40.966 40.800 0.143 0.000 0.924 132 D HN 0.690 nan 8.370 nan 0.000 0.515 133 W N 0.826 122.123 121.300 -0.004 0.000 2.516 133 W HA 0.542 5.200 4.660 -0.003 0.000 0.343 133 W C -1.012 175.335 176.519 -0.287 0.000 1.094 133 W CA -0.635 56.543 57.345 -0.278 0.000 1.250 133 W CB 0.971 30.337 29.460 -0.157 0.000 1.308 133 W HN -0.321 nan 8.180 nan 0.000 0.588 134 E N 4.494 123.787 120.200 -1.512 0.000 2.304 134 E HA 0.252 4.601 4.350 -0.003 0.000 0.277 134 E C -2.582 173.087 176.600 -1.552 0.000 0.898 134 E CA -2.267 53.149 56.400 -1.640 0.000 0.764 134 E CB 2.810 32.036 29.700 -0.791 0.000 1.216 134 E HN 0.095 nan 8.360 nan 0.000 0.419 135 P HA 0.247 nan 4.420 nan 0.000 0.291 135 P C -0.861 176.121 177.300 -0.529 0.000 1.340 135 P CA -0.258 62.333 63.100 -0.848 0.000 0.799 135 P CB 0.400 31.536 31.700 -0.940 0.000 0.917 136 L N 4.122 125.094 121.223 -0.417 0.000 2.289 136 L HA 0.473 4.811 4.340 -0.003 0.000 0.285 136 L C 0.239 177.003 176.870 -0.177 0.000 1.049 136 L CA -1.047 53.634 54.840 -0.264 0.000 0.804 136 L CB 1.223 43.141 42.059 -0.236 0.000 1.195 136 L HN 0.212 nan 8.230 nan 0.000 0.428 137 L N 4.364 125.540 121.223 -0.080 0.000 2.317 137 L HA 0.704 5.042 4.340 -0.003 0.000 0.281 137 L C -0.643 176.275 176.870 0.079 0.000 1.024 137 L CA -0.273 54.586 54.840 0.032 0.000 0.810 137 L CB 1.888 44.022 42.059 0.125 0.000 1.240 137 L HN 0.278 nan 8.230 nan 0.000 0.427 138 V N 4.730 124.718 119.914 0.124 0.000 2.686 138 V HA 0.520 4.638 4.120 -0.003 0.000 0.306 138 V C -0.747 175.448 176.094 0.167 0.000 1.065 138 V CA -0.858 61.525 62.300 0.138 0.000 0.894 138 V CB 1.925 33.823 31.823 0.124 0.000 1.004 138 V HN 0.419 nan 8.190 nan 0.000 0.424 139 V N 2.823 122.788 119.914 0.085 0.000 2.370 139 V HA 0.727 4.845 4.120 -0.003 0.000 0.283 139 V C 0.809 176.826 176.094 -0.128 0.000 1.023 139 V CA -0.220 61.998 62.300 -0.138 0.000 0.857 139 V CB 1.635 33.309 31.823 -0.249 0.000 0.985 139 V HN 1.031 nan 8.190 nan 0.000 0.443 140 G N 3.225 111.861 108.800 -0.273 0.000 2.347 140 G HA2 0.540 4.498 3.960 -0.003 0.000 0.314 140 G HA3 0.540 4.498 3.960 -0.003 0.000 0.314 140 G C -0.537 173.987 174.900 -0.627 0.000 1.126 140 G CA -0.306 44.304 45.100 -0.817 0.000 0.929 140 G HN 0.746 nan 8.290 nan 0.000 0.441 141 E N 2.372 122.227 120.200 -0.575 0.000 2.134 141 E HA 0.441 4.789 4.350 -0.003 0.000 0.278 141 E C -0.720 175.633 176.600 -0.412 0.000 0.959 141 E CA -0.581 55.587 56.400 -0.387 0.000 0.783 141 E CB 1.489 31.030 29.700 -0.264 0.000 1.095 141 E HN 0.202 nan 8.360 nan 0.000 0.399 142 V N 4.254 123.972 119.914 -0.325 0.000 2.394 142 V HA 0.341 4.460 4.120 -0.003 0.000 0.282 142 V C -0.128 175.845 176.094 -0.202 0.000 1.031 142 V CA -0.529 61.590 62.300 -0.300 0.000 0.881 142 V CB 1.679 33.345 31.823 -0.262 0.000 0.982 142 V HN 0.741 nan 8.190 nan 0.000 0.451 143 T N 5.296 119.738 114.554 -0.187 0.000 2.812 143 T HA 0.441 4.789 4.350 -0.003 0.000 0.282 143 T C -0.356 174.284 174.700 -0.100 0.000 0.990 143 T CA -0.719 61.307 62.100 -0.124 0.000 0.960 143 T CB 1.335 70.138 68.868 -0.109 0.000 0.948 143 T HN 0.523 nan 8.240 nan 0.000 0.438 144 K N 2.070 122.425 120.400 -0.074 0.000 2.138 144 K HA 0.756 5.074 4.320 -0.003 0.000 0.263 144 K C -0.178 176.398 176.600 -0.040 0.000 0.965 144 K CA -0.547 55.707 56.287 -0.054 0.000 0.868 144 K CB 1.350 33.822 32.500 -0.047 0.000 1.083 144 K HN 0.841 nan 8.250 nan 0.000 0.443 145 S N -0.066 115.616 115.700 -0.030 0.000 2.727 145 S HA 0.785 5.253 4.470 -0.003 0.000 0.278 145 S C -1.686 172.903 174.600 -0.018 0.000 1.186 145 S CA -1.126 57.060 58.200 -0.023 0.000 0.836 145 S CB 1.563 64.750 63.200 -0.022 0.000 1.186 145 S HN 0.601 nan 8.310 nan 0.000 0.499 146 A N -0.186 122.624 122.820 -0.016 0.000 2.427 146 A HA 0.934 5.252 4.320 -0.003 0.000 0.298 146 A C 0.189 177.766 177.584 -0.012 0.000 1.036 146 A CA -0.353 51.675 52.037 -0.014 0.000 0.701 146 A CB 1.025 20.016 19.000 -0.015 0.000 1.250 146 A HN 1.687 nan 8.150 nan 0.000 0.412 147 A N 1.736 124.549 122.820 -0.011 0.000 3.364 147 A HA 0.424 4.742 4.320 -0.003 0.000 0.157 147 A C 0.642 178.221 177.584 -0.009 0.000 1.964 147 A CA 0.284 52.315 52.037 -0.009 0.000 1.162 147 A CB -0.325 18.670 19.000 -0.009 0.000 1.836 147 A HN 1.160 nan 8.150 nan 0.000 0.802 148 N N -1.072 117.623 118.700 -0.009 0.000 3.124 148 N HA 0.408 5.146 4.740 -0.003 0.000 0.284 148 N C 0.507 176.011 175.510 -0.010 0.000 1.209 148 N CA 0.258 53.303 53.050 -0.008 0.000 1.149 148 N CB 0.266 38.748 38.487 -0.007 0.000 1.434 148 N HN 1.237 nan 8.380 nan 0.000 0.529 149 G N 0.555 109.349 108.800 -0.010 0.000 2.141 149 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.242 149 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.242 149 G C -0.183 174.708 174.900 -0.014 0.000 0.982 149 G CA -0.071 45.023 45.100 -0.011 0.000 0.662 149 G HN 0.506 nan 8.290 nan 0.000 0.527 150 K N 0.597 120.988 120.400 -0.015 0.000 2.259 150 K HA 0.695 5.013 4.320 -0.003 0.000 0.252 150 K C 0.064 176.653 176.600 -0.019 0.000 0.936 150 K CA -0.299 55.976 56.287 -0.019 0.000 0.810 150 K CB 1.403 33.891 32.500 -0.020 0.000 1.143 150 K HN 0.029 nan 8.250 nan 0.000 0.427 151 T N 2.091 116.630 114.554 -0.024 0.000 2.749 151 T HA 0.274 4.623 4.350 -0.003 0.000 0.295 151 T C -0.236 174.451 174.700 -0.020 0.000 0.936 151 T CA -0.395 61.691 62.100 -0.024 0.000 1.060 151 T CB 0.295 69.146 68.868 -0.029 0.000 0.904 151 T HN 0.673 nan 8.240 nan 0.000 0.500 152 T N 0.372 114.919 114.554 -0.012 0.000 2.888 152 T HA 0.811 5.159 4.350 -0.003 0.000 0.284 152 T C -0.612 174.094 174.700 0.009 0.000 1.017 152 T CA -0.959 61.143 62.100 0.004 0.000 1.022 152 T CB 1.692 70.563 68.868 0.005 0.000 1.013 152 T HN 0.651 nan 8.240 nan 0.000 0.465 153 A N 2.190 125.040 122.820 0.050 0.000 2.449 153 A HA 0.859 5.178 4.320 -0.003 0.000 0.302 153 A C 0.174 177.783 177.584 0.043 0.000 1.048 153 A CA -0.644 51.402 52.037 0.015 0.000 0.708 153 A CB 1.704 20.696 19.000 -0.013 0.000 1.274 153 A HN 1.388 nan 8.150 nan 0.000 0.410 154 T N -0.734 113.772 114.554 -0.080 0.000 2.910 154 T HA 0.820 5.168 4.350 -0.003 0.000 0.287 154 T C -0.737 173.768 174.700 -0.325 0.000 1.050 154 T CA -0.653 61.381 62.100 -0.109 0.000 1.011 154 T CB 1.051 69.900 68.868 -0.030 0.000 1.195 154 T HN 0.605 nan 8.240 nan 0.000 0.540 155 I N 2.029 122.388 120.570 -0.353 0.000 2.529 155 I HA 0.268 4.436 4.170 -0.003 0.000 0.284 155 I C -0.285 175.544 176.117 -0.480 0.000 1.088 155 I CA -0.832 60.148 61.300 -0.533 0.000 1.062 155 I CB 2.284 39.843 38.000 -0.735 0.000 1.218 155 I HN 0.636 nan 8.210 nan 0.000 0.442 156 S N 4.665 120.088 115.700 -0.461 0.000 2.528 156 S HA 0.307 4.775 4.470 -0.003 0.000 0.277 156 S C -1.032 173.227 174.600 -0.569 0.000 1.297 156 S CA -0.319 57.680 58.200 -0.335 0.000 1.052 156 S CB 0.371 63.442 63.200 -0.215 0.000 0.917 156 S HN 0.364 nan 8.310 nan 0.000 0.492 157 W N 1.814 123.090 121.300 -0.041 0.000 2.314 157 W HA 0.538 5.198 4.660 0.000 0.000 0.310 157 W C 0.865 177.361 176.519 -0.038 0.000 1.075 157 W CA -0.725 56.596 57.345 -0.040 0.000 1.253 157 W CB 0.751 30.198 29.460 -0.021 0.000 1.238 157 W HN 0.843 nan 8.180 nan 0.000 0.440 158 G N 1.631 110.516 108.800 0.141 0.000 2.634 158 G HA2 0.438 4.396 3.960 -0.003 0.000 0.255 158 G HA3 0.438 4.396 3.960 -0.003 0.000 0.255 158 G C -0.162 174.795 174.900 0.094 0.000 1.205 158 G CA -0.769 44.377 45.100 0.076 0.000 0.884 158 G HN 0.544 nan 8.290 nan 0.000 0.549 159 K N 0.710 121.143 120.400 0.055 0.000 2.401 159 K HA 0.453 4.772 4.320 -0.003 0.000 0.278 159 K C -2.100 174.522 176.600 0.037 0.000 1.018 159 K CA -0.932 55.378 56.287 0.038 0.000 0.981 159 K CB -0.412 32.101 32.500 0.022 0.000 0.933 159 K HN 0.536 nan 8.250 nan 0.000 0.477 160 P HA 0.439 nan 4.420 nan 0.000 0.274 160 P C -0.995 176.300 177.300 -0.007 0.000 1.246 160 P CA -0.628 62.470 63.100 -0.004 0.000 0.795 160 P CB 1.044 32.715 31.700 -0.048 0.000 1.006 161 V N 0.629 120.537 119.914 -0.010 0.000 2.610 161 V HA 0.204 4.322 4.120 -0.003 0.000 0.298 161 V C -0.078 175.993 176.094 -0.038 0.000 1.067 161 V CA -0.629 61.672 62.300 0.002 0.000 0.894 161 V CB 1.735 33.595 31.823 0.062 0.000 1.015 161 V HN 0.596 nan 8.190 nan 0.000 0.432 162 S N 4.573 120.228 115.700 -0.076 0.000 2.533 162 S HA 0.319 4.787 4.470 -0.003 0.000 0.282 162 S C 0.819 175.386 174.600 -0.056 0.000 1.304 162 S CA -0.267 57.850 58.200 -0.139 0.000 1.063 162 S CB 0.360 63.453 63.200 -0.177 0.000 0.881 162 S HN 0.632 nan 8.310 nan 0.000 0.493 163 L N 4.965 126.146 121.223 -0.069 0.000 2.628 163 L HA 0.176 4.514 4.340 -0.003 0.000 0.229 163 L C 2.297 179.271 176.870 0.173 0.000 1.137 163 L CA 0.020 54.913 54.840 0.088 0.000 0.909 163 L CB -0.341 41.779 42.059 0.103 0.000 1.137 163 L HN 0.749 nan 8.230 nan 0.000 0.470 164 K N 1.727 122.137 120.400 0.016 0.000 2.063 164 K HA -0.159 4.159 4.320 -0.003 0.000 0.208 164 K C -0.679 176.059 176.600 0.230 0.000 1.048 164 K CA 1.456 57.777 56.287 0.056 0.000 0.928 164 K CB -0.553 31.837 32.500 -0.183 0.000 0.713 164 K HN 0.224 nan 8.250 nan 0.000 0.442 165 P HA -0.043 nan 4.420 nan 0.000 0.239 165 P C 0.225 177.648 177.300 0.205 0.000 1.184 165 P CA 0.864 64.061 63.100 0.161 0.000 0.760 165 P CB 0.061 31.826 31.700 0.109 0.000 0.884 166 L N -2.799 118.601 121.223 0.296 0.000 2.769 166 L HA 0.278 4.616 4.340 -0.003 0.000 0.240 166 L C 0.381 177.533 176.870 0.471 0.000 1.163 166 L CA -0.415 54.638 54.840 0.354 0.000 0.962 166 L CB -0.203 42.100 42.059 0.408 0.000 1.258 166 L HN -0.110 nan 8.230 nan 0.000 0.513 167 F N 3.805 123.901 119.950 0.244 0.000 2.375 167 F HA 0.457 4.982 4.527 -0.003 0.000 0.362 167 F C -1.932 173.801 175.800 -0.112 0.000 1.129 167 F CA -3.626 54.436 58.000 0.103 0.000 1.154 167 F CB 0.288 39.532 39.000 0.407 0.000 1.205 167 F HN -0.120 nan 8.300 nan 0.000 0.513 168 P HA 0.104 nan 4.420 nan 0.000 0.265 168 P C 0.115 176.888 177.300 -0.878 0.000 1.193 168 P CA 0.123 62.786 63.100 -0.729 0.000 0.765 168 P CB 0.848 31.972 31.700 -0.960 0.000 0.823 169 A N 2.340 124.869 122.820 -0.485 0.000 2.121 169 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 169 A C 0.874 178.229 177.584 -0.382 0.000 1.154 169 A CA 1.229 53.056 52.037 -0.349 0.000 0.679 169 A CB -0.452 18.451 19.000 -0.162 0.000 0.795 169 A HN 0.631 nan 8.150 nan 0.000 0.458 170 E N -1.149 118.748 120.200 -0.504 0.000 2.343 170 E HA 0.410 4.758 4.350 -0.003 0.000 0.278 170 E C -2.037 174.264 176.600 -0.498 0.000 0.910 170 E CA -0.773 55.408 56.400 -0.365 0.000 0.757 170 E CB 0.431 30.022 29.700 -0.181 0.000 1.218 170 E HN 0.099 nan 8.360 nan 0.000 0.435 171 F N 2.559 122.456 119.950 -0.089 0.000 2.347 171 F HA 0.204 4.729 4.527 -0.003 0.000 0.366 171 F C 0.718 176.479 175.800 -0.065 0.000 1.107 171 F CA -0.511 57.451 58.000 -0.064 0.000 1.058 171 F CB 0.943 39.956 39.000 0.022 0.000 1.236 171 F HN 0.738 nan 8.300 nan 0.000 0.456 172 D N 3.043 123.529 120.400 0.143 0.000 3.039 172 D HA -0.211 4.427 4.640 -0.003 0.000 0.222 172 D C 0.704 177.016 176.300 0.020 0.000 1.179 172 D CA 1.716 55.751 54.000 0.057 0.000 0.880 172 D CB -0.891 39.928 40.800 0.030 0.000 1.115 172 D HN 1.093 nan 8.370 nan 0.000 0.416 173 G N -0.528 108.277 108.800 0.009 0.000 2.467 173 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.242 173 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.242 173 G C -0.008 174.897 174.900 0.009 0.000 1.127 173 G CA -0.069 45.029 45.100 -0.003 0.000 0.924 173 G HN 0.590 nan 8.290 nan 0.000 0.499 174 I N 0.623 121.209 120.570 0.026 0.000 2.563 174 I HA 0.242 4.411 4.170 -0.003 0.000 0.285 174 I C 0.479 176.630 176.117 0.056 0.000 1.123 174 I CA -0.847 60.486 61.300 0.055 0.000 1.059 174 I CB 1.566 39.613 38.000 0.078 0.000 1.229 174 I HN 0.045 nan 8.210 nan 0.000 0.442 175 L N 6.399 127.641 121.223 0.031 0.000 2.530 175 L HA 0.096 4.434 4.340 -0.003 0.000 0.273 175 L C 0.885 177.789 176.870 0.058 0.000 1.141 175 L CA 0.105 54.949 54.840 0.006 0.000 0.905 175 L CB 0.129 42.193 42.059 0.009 0.000 1.202 175 L HN 0.630 nan 8.230 nan 0.000 0.473 176 T N -0.111 114.441 114.554 -0.003 0.000 2.860 176 T HA 0.123 4.471 4.350 -0.003 0.000 0.299 176 T C 0.640 175.451 174.700 0.185 0.000 1.045 176 T CA -0.571 61.591 62.100 0.103 0.000 1.071 176 T CB 2.209 70.933 68.868 -0.241 0.000 0.985 176 T HN 0.681 nan 8.240 nan 0.000 0.537 177 K N -0.146 120.447 120.400 0.321 0.000 2.424 177 K HA 0.290 4.608 4.320 -0.003 0.000 0.200 177 K C 0.089 176.759 176.600 0.117 0.000 1.279 177 K CA -0.089 56.331 56.287 0.221 0.000 0.918 177 K CB 0.878 33.451 32.500 0.121 0.000 1.287 177 K HN 0.813 nan 8.250 nan 0.000 0.502 178 E N -0.803 119.377 120.200 -0.033 0.000 2.389 178 E HA 0.229 4.577 4.350 -0.003 0.000 0.281 178 E C -1.875 174.458 176.600 -0.446 0.000 1.072 178 E CA -0.679 55.125 56.400 -0.993 0.000 0.845 178 E CB 1.540 30.804 29.700 -0.726 0.000 1.239 178 E HN 0.126 nan 8.360 nan 0.000 0.434 179 F N -0.596 118.837 119.950 -0.862 0.000 2.645 179 F HA 0.848 5.373 4.527 -0.003 0.000 0.310 179 F C -1.949 173.706 175.800 -0.240 0.000 1.102 179 F CA -0.676 57.151 58.000 -0.287 0.000 0.952 179 F CB 1.113 39.959 39.000 -0.257 0.000 1.326 179 F HN 0.207 nan 8.300 nan 0.000 0.456 180 V N 1.452 121.268 119.914 -0.164 0.000 3.049 180 V HA 0.766 4.884 4.120 -0.003 0.000 0.309 180 V C 0.523 176.600 176.094 -0.029 0.000 1.148 180 V CA -0.526 61.582 62.300 -0.320 0.000 0.990 180 V CB 1.553 33.032 31.823 -0.574 0.000 1.039 180 V HN 1.277 nan 8.190 nan 0.000 0.430 181 G N 1.095 109.820 108.800 -0.126 0.000 2.744 181 G HA2 0.375 4.333 3.960 -0.003 0.000 0.257 181 G HA3 0.375 4.333 3.960 -0.003 0.000 0.257 181 G C 0.980 175.879 174.900 -0.002 0.000 1.244 181 G CA 0.292 45.331 45.100 -0.101 0.000 0.916 181 G HN 1.283 nan 8.290 nan 0.000 0.564 182 G N -2.292 106.546 108.800 0.062 0.000 3.088 182 G HA2 0.409 4.367 3.960 -0.003 0.000 0.217 182 G HA3 0.409 4.367 3.960 -0.003 0.000 0.217 182 G C 0.115 175.069 174.900 0.089 0.000 1.159 182 G CA 0.608 45.767 45.100 0.099 0.000 0.760 182 G HN 1.434 nan 8.290 nan 0.000 0.550 183 V N -1.264 118.693 119.914 0.072 0.000 3.393 183 V HA 0.219 4.337 4.120 -0.003 0.000 0.487 183 V C 0.988 177.146 176.094 0.106 0.000 0.682 183 V CA 0.519 62.872 62.300 0.088 0.000 2.033 183 V CB -1.057 30.846 31.823 0.134 0.000 2.477 183 V HN 2.088 nan 8.190 nan 0.000 0.503 184 G N 2.403 111.270 108.800 0.111 0.000 2.542 184 G HA2 0.340 4.299 3.960 -0.003 0.000 0.235 184 G HA3 0.340 4.299 3.960 -0.003 0.000 0.235 184 G C 0.097 175.087 174.900 0.150 0.000 1.286 184 G CA 0.183 45.356 45.100 0.120 0.000 0.904 184 G HN 2.622 nan 8.290 nan 0.000 0.577 185 A N -0.332 122.583 122.820 0.158 0.000 2.301 185 A HA 1.013 5.331 4.320 -0.003 0.000 0.312 185 A C 0.689 178.388 177.584 0.192 0.000 1.182 185 A CA 1.026 53.171 52.037 0.179 0.000 0.826 185 A CB 0.953 20.052 19.000 0.165 0.000 1.134 185 A HN 2.514 nan 8.150 nan 0.000 0.501 186 A N 1.801 124.745 122.820 0.208 0.000 3.521 186 A HA 0.937 5.255 4.320 -0.003 0.000 0.181 186 A C -0.042 177.617 177.584 0.125 0.000 1.386 186 A CA 0.045 52.193 52.037 0.185 0.000 0.873 186 A CB 0.218 19.352 19.000 0.223 0.000 1.634 186 A HN 1.835 nan 8.150 nan 0.000 0.551 187 I N -3.645 116.969 120.570 0.074 0.000 3.102 187 I HA 0.716 4.884 4.170 -0.003 0.000 0.310 187 I C -1.431 174.696 176.117 0.016 0.000 1.246 187 I CA -1.025 60.309 61.300 0.058 0.000 0.979 187 I CB 1.990 40.031 38.000 0.069 0.000 1.267 187 I HN 0.291 nan 8.210 nan 0.000 0.451 188 V N 3.576 123.504 119.914 0.023 0.000 2.394 188 V HA 0.729 4.847 4.120 -0.003 0.000 0.282 188 V C 0.838 176.941 176.094 0.015 0.000 1.031 188 V CA -0.058 62.243 62.300 0.002 0.000 0.881 188 V CB 1.131 32.959 31.823 0.008 0.000 0.982 188 V HN 0.975 nan 8.190 nan 0.000 0.451 189 A N 4.084 126.910 122.820 0.010 0.000 2.280 189 A HA 0.442 4.760 4.320 -0.003 0.000 0.268 189 A C 1.655 179.244 177.584 0.008 0.000 1.111 189 A CA 0.372 52.418 52.037 0.015 0.000 0.814 189 A CB 0.263 19.274 19.000 0.017 0.000 1.093 189 A HN 1.169 nan 8.150 nan 0.000 0.498 190 S N 0.829 116.531 115.700 0.004 0.000 2.374 190 S HA -0.239 4.229 4.470 -0.003 0.000 0.227 190 S C 1.085 175.682 174.600 -0.004 0.000 1.037 190 S CA 1.607 59.805 58.200 -0.003 0.000 1.024 190 S CB -0.779 62.413 63.200 -0.012 0.000 0.861 190 S HN 0.923 nan 8.310 nan 0.000 0.456 191 N N 1.841 120.540 118.700 -0.001 0.000 2.413 191 N HA 0.189 4.928 4.740 -0.003 0.000 0.207 191 N C 1.092 176.596 175.510 -0.009 0.000 1.206 191 N CA 0.609 53.658 53.050 -0.002 0.000 0.832 191 N CB -0.863 37.628 38.487 0.007 0.000 1.037 191 N HN 0.745 nan 8.380 nan 0.000 0.467 192 G N 0.013 108.805 108.800 -0.013 0.000 2.179 192 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.257 192 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.257 192 G C -0.394 174.474 174.900 -0.053 0.000 1.010 192 G CA -0.031 45.053 45.100 -0.027 0.000 0.736 192 G HN 0.502 nan 8.290 nan 0.000 0.513 193 N N 0.011 118.691 118.700 -0.032 0.000 2.488 193 N HA 0.447 5.185 4.740 -0.003 0.000 0.274 193 N C 0.696 176.171 175.510 -0.058 0.000 1.111 193 N CA -0.326 52.702 53.050 -0.036 0.000 0.974 193 N CB 0.747 39.279 38.487 0.075 0.000 1.089 193 N HN 0.247 nan 8.380 nan 0.000 0.465 194 L N 2.537 123.663 121.223 -0.161 0.000 2.369 194 L HA 0.200 4.538 4.340 -0.003 0.000 0.279 194 L C -0.451 176.426 176.870 0.012 0.000 1.108 194 L CA -0.289 54.447 54.840 -0.173 0.000 0.852 194 L CB 0.311 42.154 42.059 -0.361 0.000 1.169 194 L HN 0.162 nan 8.230 nan 0.000 0.452 195 V N 5.077 124.982 119.914 -0.015 0.000 2.305 195 V HA 0.279 4.397 4.120 -0.003 0.000 0.275 195 V C -0.430 175.699 176.094 0.058 0.000 1.020 195 V CA -0.582 61.777 62.300 0.099 0.000 0.811 195 V CB 0.825 32.706 31.823 0.096 0.000 1.031 195 V HN 0.429 nan 8.190 nan 0.000 0.439 196 Y N 6.150 126.581 120.300 0.218 0.000 2.308 196 Y HA 0.422 4.971 4.550 -0.002 0.000 0.329 196 Y C -1.880 174.090 175.900 0.116 0.000 1.111 196 Y CA -2.602 55.568 58.100 0.117 0.000 1.179 196 Y CB 1.838 40.300 38.460 0.003 0.000 1.201 196 Y HN 0.394 nan 8.280 nan 0.000 0.483 197 P HA 0.099 nan 4.420 nan 0.000 0.287 197 P C -0.890 176.536 177.300 0.210 0.000 1.294 197 P CA -0.142 63.105 63.100 0.244 0.000 0.776 197 P CB 1.107 32.937 31.700 0.216 0.000 0.889 198 V N 1.980 122.000 119.914 0.178 0.000 2.834 198 V HA 0.594 4.712 4.120 -0.003 0.000 0.313 198 V C -0.125 176.060 176.094 0.151 0.000 1.060 198 V CA -0.954 61.447 62.300 0.168 0.000 0.989 198 V CB 1.323 33.237 31.823 0.152 0.000 1.041 198 V HN 0.537 nan 8.190 nan 0.000 0.459 199 Q N 2.664 122.574 119.800 0.183 0.000 2.316 199 Q HA 0.787 5.126 4.340 -0.003 0.000 0.264 199 Q C -1.193 174.960 176.000 0.256 0.000 0.987 199 Q CA -0.639 55.270 55.803 0.176 0.000 0.852 199 Q CB 2.362 31.249 28.738 0.250 0.000 1.287 199 Q HN 0.751 nan 8.270 nan 0.000 0.448 200 I N 1.809 122.381 120.570 0.002 0.000 2.406 200 I HA 0.605 4.773 4.170 -0.003 0.000 0.290 200 I C -0.796 175.342 176.117 0.036 0.000 0.999 200 I CA -1.013 60.289 61.300 0.003 0.000 1.124 200 I CB 2.011 39.765 38.000 -0.409 0.000 1.289 200 I HN 0.813 nan 8.210 nan 0.000 0.441 201 A N 5.077 128.000 122.820 0.171 0.000 2.273 201 A HA 0.585 4.903 4.320 -0.003 0.000 0.315 201 A C -0.621 177.064 177.584 0.168 0.000 1.256 201 A CA -0.733 51.317 52.037 0.021 0.000 0.851 201 A CB 0.442 19.195 19.000 -0.412 0.000 1.172 201 A HN 0.759 nan 8.150 nan 0.000 0.508 202 D N 2.391 122.951 120.400 0.266 0.000 2.414 202 D HA 0.193 4.831 4.640 -0.003 0.000 0.259 202 D C 1.224 177.596 176.300 0.120 0.000 1.269 202 D CA -0.572 53.580 54.000 0.254 0.000 1.028 202 D CB 0.270 41.263 40.800 0.323 0.000 1.093 202 D HN 0.242 nan 8.370 nan 0.000 0.545 203 M N -0.256 119.403 119.600 0.100 0.000 2.117 203 M HA 0.013 4.491 4.480 -0.003 0.000 0.262 203 M C 2.148 178.466 176.300 0.030 0.000 1.065 203 M CA 1.684 57.021 55.300 0.062 0.000 1.114 203 M CB -1.518 31.114 32.600 0.054 0.000 1.361 203 M HN 0.725 nan 8.290 nan 0.000 0.408 204 G N -1.072 107.737 108.800 0.016 0.000 2.625 204 G HA2 0.135 4.093 3.960 -0.003 0.000 0.214 204 G HA3 0.135 4.093 3.960 -0.003 0.000 0.214 204 G C 1.234 176.112 174.900 -0.037 0.000 1.132 204 G CA 0.992 46.080 45.100 -0.021 0.000 0.782 204 G HN 0.687 nan 8.290 nan 0.000 0.538 205 G N -0.754 108.028 108.800 -0.030 0.000 2.195 205 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.246 205 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.246 205 G C 0.709 175.578 174.900 -0.050 0.000 0.984 205 G CA 0.197 45.255 45.100 -0.070 0.000 0.633 205 G HN 0.619 nan 8.290 nan 0.000 0.525 206 R N -0.369 120.121 120.500 -0.016 0.000 2.774 206 R HA 0.502 4.840 4.340 -0.003 0.000 0.269 206 R C -0.134 176.328 176.300 0.271 0.000 1.068 206 R CA 0.394 56.521 56.100 0.046 0.000 1.180 206 R CB 0.888 31.036 30.300 -0.252 0.000 1.077 206 R HN 0.176 nan 8.270 nan 0.000 0.513 207 V N 2.790 122.965 119.914 0.435 0.000 2.760 207 V HA 0.549 4.668 4.120 -0.003 0.000 0.309 207 V C -0.748 175.644 176.094 0.497 0.000 1.077 207 V CA -0.753 61.776 62.300 0.382 0.000 0.910 207 V CB 1.580 33.502 31.823 0.165 0.000 1.008 207 V HN 0.777 nan 8.190 nan 0.000 0.424 208 F N 0.912 120.909 119.950 0.079 0.000 2.686 208 F HA 0.886 5.411 4.527 -0.003 0.000 0.311 208 F C -0.228 175.552 175.800 -0.034 0.000 1.128 208 F CA -0.694 57.253 58.000 -0.089 0.000 0.946 208 F CB 1.730 40.465 39.000 -0.443 0.000 1.336 208 F HN 0.517 nan 8.300 nan 0.000 0.457 209 T N -0.612 113.896 114.554 -0.078 0.000 2.948 209 T HA 0.778 5.126 4.350 -0.003 0.000 0.285 209 T C -0.909 173.673 174.700 -0.196 0.000 1.019 209 T CA -0.798 61.263 62.100 -0.066 0.000 1.013 209 T CB 2.215 71.206 68.868 0.205 0.000 1.117 209 T HN 0.856 nan 8.240 nan 0.000 0.533 210 K N -0.221 120.194 120.400 0.025 0.000 2.571 210 K HA 0.488 4.806 4.320 -0.003 0.000 0.289 210 K C -1.508 175.311 176.600 0.367 0.000 1.028 210 K CA -0.967 55.363 56.287 0.070 0.000 0.895 210 K CB 1.887 34.337 32.500 -0.084 0.000 1.534 210 K HN 0.430 nan 8.250 nan 0.000 0.421 211 I N 2.192 122.990 120.570 0.381 0.000 2.355 211 I HA 0.353 4.521 4.170 -0.003 0.000 0.288 211 I C -0.207 176.032 176.117 0.204 0.000 0.999 211 I CA -0.370 61.102 61.300 0.286 0.000 1.163 211 I CB 1.137 39.287 38.000 0.249 0.000 1.316 211 I HN 0.585 nan 8.210 nan 0.000 0.454 212 M N 8.373 128.047 119.600 0.124 0.000 2.238 212 M HA 0.424 4.902 4.480 -0.003 0.000 0.350 212 M C -1.589 174.970 176.300 0.431 0.000 1.138 212 M CA -0.556 54.767 55.300 0.038 0.000 1.040 212 M CB 1.340 33.709 32.600 -0.385 0.000 1.639 212 M HN 0.487 nan 8.290 nan 0.000 0.451 213 Y N 1.632 122.100 120.300 0.280 0.000 2.504 213 Y HA 0.746 5.294 4.550 -0.004 0.000 0.344 213 Y C -1.469 174.444 175.900 0.022 0.000 1.023 213 Y CA -1.468 56.776 58.100 0.238 0.000 1.020 213 Y CB 1.219 39.731 38.460 0.086 0.000 1.282 213 Y HN 0.549 nan 8.280 nan 0.000 0.454 214 S N 1.496 116.826 115.700 -0.617 0.000 2.503 214 S HA 0.422 4.890 4.470 -0.003 0.000 0.301 214 S C -0.001 174.239 174.600 -0.600 0.000 1.087 214 S CA -0.551 57.033 58.200 -1.027 0.000 1.042 214 S CB 1.284 63.360 63.200 -1.873 0.000 1.043 214 S HN 0.851 nan 8.310 nan 0.000 0.489 215 E N 1.333 121.235 120.200 -0.497 0.000 2.340 215 E HA 0.013 4.361 4.350 -0.003 0.000 0.194 215 E C -0.022 176.429 176.600 -0.250 0.000 0.996 215 E CA 0.511 56.748 56.400 -0.270 0.000 0.869 215 E CB 0.156 29.740 29.700 -0.192 0.000 0.835 215 E HN 0.742 nan 8.360 nan 0.000 0.493 216 D N -0.099 120.108 120.400 -0.322 0.000 2.501 216 D HA 0.032 4.670 4.640 -0.003 0.000 0.226 216 D C -0.823 175.330 176.300 -0.245 0.000 1.198 216 D CA -0.414 53.446 54.000 -0.234 0.000 0.830 216 D CB -0.088 40.596 40.800 -0.194 0.000 1.014 216 D HN -0.213 nan 8.370 nan 0.000 0.496 217 D N 0.452 120.651 120.400 -0.335 0.000 3.729 217 D HA -0.083 4.555 4.640 -0.003 0.000 0.242 217 D C 1.406 177.542 176.300 -0.274 0.000 1.091 217 D CA 1.090 54.900 54.000 -0.317 0.000 1.096 217 D CB -1.252 39.480 40.800 -0.113 0.000 0.901 217 D HN 0.515 nan 8.370 nan 0.000 0.416 218 G N 2.032 110.545 108.800 -0.479 0.000 2.494 218 G HA2 -0.529 3.429 3.960 -0.003 0.000 0.252 218 G HA3 -0.529 3.429 3.960 -0.003 0.000 0.252 218 G C 1.227 176.138 174.900 0.020 0.000 1.025 218 G CA 1.186 46.286 45.100 0.001 0.000 0.638 218 G HN 0.606 nan 8.290 nan 0.000 0.544 219 N N 0.943 119.584 118.700 -0.099 0.000 2.051 219 N HA -0.181 4.557 4.740 -0.003 0.000 0.199 219 N C 1.505 176.987 175.510 -0.047 0.000 1.045 219 N CA 2.701 55.723 53.050 -0.047 0.000 0.884 219 N CB -0.287 38.147 38.487 -0.088 0.000 1.082 219 N HN 0.792 nan 8.380 nan 0.000 0.495 220 T N -3.245 111.180 114.554 -0.215 0.000 2.927 220 T HA 0.565 4.913 4.350 -0.003 0.000 0.286 220 T C -1.198 173.232 174.700 -0.449 0.000 1.040 220 T CA -0.789 61.232 62.100 -0.132 0.000 1.010 220 T CB 1.542 70.366 68.868 -0.074 0.000 1.177 220 T HN 0.301 nan 8.240 nan 0.000 0.546 221 W N -0.139 121.144 121.300 -0.027 0.000 3.127 221 W HA 0.640 5.299 4.660 -0.002 0.000 0.330 221 W C -0.607 175.870 176.519 -0.070 0.000 1.187 221 W CA -0.856 56.436 57.345 -0.089 0.000 1.198 221 W CB 2.157 31.596 29.460 -0.034 0.000 1.408 221 W HN 0.558 nan 8.180 nan 0.000 0.529 222 K N 2.089 122.512 120.400 0.039 0.000 2.371 222 K HA 0.508 4.827 4.320 -0.003 0.000 0.251 222 K C -1.505 175.247 176.600 0.254 0.000 0.934 222 K CA -1.119 55.251 56.287 0.139 0.000 0.798 222 K CB 2.296 34.799 32.500 0.005 0.000 1.204 222 K HN 0.221 nan 8.250 nan 0.000 0.427 223 F N 1.611 121.756 119.950 0.326 0.000 2.404 223 F HA 0.267 4.793 4.527 -0.002 0.000 0.358 223 F C 0.945 176.925 175.800 0.301 0.000 1.120 223 F CA -0.405 57.786 58.000 0.318 0.000 1.144 223 F CB 1.073 40.282 39.000 0.348 0.000 1.133 223 F HN 0.550 nan 8.300 nan 0.000 0.495 224 A N 3.543 126.594 122.820 0.387 0.000 2.425 224 A HA 0.161 4.479 4.320 -0.003 0.000 0.242 224 A C 1.242 178.912 177.584 0.144 0.000 1.077 224 A CA -0.310 51.871 52.037 0.240 0.000 0.781 224 A CB 0.269 19.350 19.000 0.135 0.000 1.020 224 A HN 0.909 nan 8.150 nan 0.000 0.494 225 E N 1.518 121.777 120.200 0.099 0.000 2.152 225 E HA -0.004 4.344 4.350 -0.003 0.000 0.192 225 E C 1.185 177.700 176.600 -0.140 0.000 0.983 225 E CA 0.625 57.038 56.400 0.022 0.000 0.818 225 E CB -0.115 29.614 29.700 0.049 0.000 0.758 225 E HN 0.763 nan 8.360 nan 0.000 0.467 226 G N 1.456 110.153 108.800 -0.172 0.000 2.503 226 G HA2 0.329 4.287 3.960 -0.003 0.000 0.257 226 G HA3 0.329 4.287 3.960 -0.003 0.000 0.257 226 G C -0.044 174.076 174.900 -1.300 0.000 1.214 226 G CA -0.458 44.312 45.100 -0.550 0.000 0.839 226 G HN 0.123 nan 8.290 nan 0.000 0.559 227 R N -1.297 118.294 120.500 -1.515 0.000 2.929 227 R HA 0.730 5.069 4.340 -0.003 0.000 0.259 227 R C -0.263 175.153 176.300 -1.473 0.000 1.141 227 R CA -0.557 54.593 56.100 -1.584 0.000 0.991 227 R CB 0.644 30.561 30.300 -0.639 0.000 1.287 227 R HN 0.656 nan 8.270 nan 0.000 0.450 228 S N -0.339 114.829 115.700 -0.886 0.000 2.758 228 S HA 0.434 4.902 4.470 -0.003 0.000 0.292 228 S C -0.252 174.188 174.600 -0.267 0.000 1.131 228 S CA -1.021 56.884 58.200 -0.492 0.000 0.997 228 S CB 1.192 64.382 63.200 -0.017 0.000 1.111 228 S HN 0.502 nan 8.310 nan 0.000 0.552 229 K N 0.049 120.455 120.400 0.009 0.000 2.355 229 K HA 0.235 4.553 4.320 -0.003 0.000 0.270 229 K C -0.577 176.005 176.600 -0.031 0.000 1.003 229 K CA -0.052 56.233 56.287 -0.002 0.000 0.957 229 K CB 0.109 32.704 32.500 0.159 0.000 0.939 229 K HN 0.505 nan 8.250 nan 0.000 0.482 230 F N 0.081 120.068 119.950 0.062 0.000 2.626 230 F HA -0.033 4.492 4.527 -0.003 0.000 0.354 230 F C 1.775 177.645 175.800 0.117 0.000 1.168 230 F CA 1.844 59.903 58.000 0.098 0.000 1.368 230 F CB 0.246 39.270 39.000 0.040 0.000 1.092 230 F HN 0.867 nan 8.300 nan 0.000 0.612 231 G N 0.106 109.101 108.800 0.326 0.000 2.176 231 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.232 231 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.232 231 G C -0.280 174.730 174.900 0.183 0.000 0.986 231 G CA -0.322 44.913 45.100 0.226 0.000 0.643 231 G HN 0.787 nan 8.290 nan 0.000 0.522 232 C N 1.896 121.312 119.300 0.193 0.000 2.452 232 C HA 0.841 5.300 4.460 -0.003 0.000 0.379 232 C C 1.001 176.092 174.990 0.168 0.000 1.275 232 C CA 0.480 59.603 59.018 0.175 0.000 2.056 232 C CB 0.673 28.539 27.740 0.211 0.000 2.506 232 C HN 1.184 nan 8.230 nan 0.000 0.560 233 S N 0.803 116.592 115.700 0.148 0.000 2.705 233 S HA 0.537 5.005 4.470 -0.003 0.000 0.280 233 S C -0.791 173.887 174.600 0.131 0.000 1.174 233 S CA -0.616 57.677 58.200 0.156 0.000 0.823 233 S CB 0.498 63.794 63.200 0.160 0.000 1.162 233 S HN 0.752 nan 8.310 nan 0.000 0.487 234 E N 1.497 121.780 120.200 0.137 0.000 2.106 234 E HA -0.130 4.218 4.350 -0.003 0.000 0.175 234 E C -2.276 174.372 176.600 0.080 0.000 1.448 234 E CA 0.580 57.037 56.400 0.094 0.000 0.672 234 E CB -0.974 28.748 29.700 0.038 0.000 1.057 234 E HN 0.495 nan 8.360 nan 0.000 0.321 235 P HA 0.209 nan 4.420 nan 0.000 0.279 235 P C -0.841 176.529 177.300 0.117 0.000 1.239 235 P CA -0.151 63.023 63.100 0.124 0.000 0.789 235 P CB 1.558 33.369 31.700 0.185 0.000 0.933 236 A N 2.759 125.637 122.820 0.097 0.000 2.340 236 A HA 0.678 4.996 4.320 -0.003 0.000 0.331 236 A C -0.985 176.753 177.584 0.258 0.000 1.140 236 A CA -0.824 51.313 52.037 0.167 0.000 0.801 236 A CB 1.598 20.700 19.000 0.171 0.000 1.234 236 A HN 0.424 nan 8.150 nan 0.000 0.469 237 V N 2.327 122.416 119.914 0.293 0.000 2.789 237 V HA 0.758 4.876 4.120 -0.003 0.000 0.311 237 V C -1.640 174.588 176.094 0.222 0.000 1.073 237 V CA -0.497 61.966 62.300 0.272 0.000 0.921 237 V CB 1.773 33.693 31.823 0.162 0.000 1.009 237 V HN 1.273 nan 8.190 nan 0.000 0.426 238 L N 2.677 123.995 121.223 0.158 0.000 2.472 238 L HA 0.718 5.056 4.340 -0.003 0.000 0.260 238 L C -0.733 176.179 176.870 0.069 0.000 0.963 238 L CA -0.477 54.388 54.840 0.041 0.000 0.829 238 L CB 1.913 43.869 42.059 -0.172 0.000 1.348 238 L HN 0.629 nan 8.230 nan 0.000 0.408 239 E N 2.553 122.804 120.200 0.085 0.000 2.227 239 E HA 0.308 4.656 4.350 -0.003 0.000 0.282 239 E C -1.917 174.805 176.600 0.203 0.000 1.015 239 E CA -0.589 55.876 56.400 0.108 0.000 0.823 239 E CB 1.233 30.970 29.700 0.062 0.000 1.081 239 E HN 0.747 nan 8.360 nan 0.000 0.396 240 W N 5.041 126.321 121.300 -0.034 0.000 3.326 240 W HA 0.150 4.808 4.660 -0.003 0.000 0.333 240 W C -1.174 175.332 176.519 -0.022 0.000 1.108 240 W CA -0.509 56.817 57.345 -0.031 0.000 1.245 240 W CB 0.832 30.269 29.460 -0.039 0.000 1.331 240 W HN 0.706 nan 8.180 nan 0.000 0.464 241 E N 3.864 123.716 120.200 -0.579 0.000 2.272 241 E HA -0.195 4.154 4.350 -0.003 0.000 0.160 241 E C 1.142 177.625 176.600 -0.195 0.000 1.627 241 E CA 1.654 57.757 56.400 -0.494 0.000 0.641 241 E CB -0.968 28.292 29.700 -0.734 0.000 1.060 241 E HN 1.000 nan 8.360 nan 0.000 0.324 242 G N 1.083 109.810 108.800 -0.121 0.000 2.990 242 G HA2 -0.424 3.534 3.960 -0.003 0.000 0.225 242 G HA3 -0.424 3.534 3.960 -0.003 0.000 0.225 242 G C 0.288 175.175 174.900 -0.022 0.000 1.304 242 G CA 0.771 45.836 45.100 -0.059 0.000 0.816 242 G HN 0.433 nan 8.290 nan 0.000 0.528 243 K N 0.870 121.276 120.400 0.010 0.000 2.090 243 K HA 0.756 5.075 4.320 -0.003 0.000 0.249 243 K C -0.009 176.615 176.600 0.039 0.000 0.995 243 K CA -0.853 55.449 56.287 0.024 0.000 0.914 243 K CB 1.510 34.040 32.500 0.050 0.000 1.057 243 K HN 0.311 nan 8.250 nan 0.000 0.462 244 L N 1.600 122.813 121.223 -0.016 0.000 2.357 244 L HA 0.435 4.774 4.340 -0.003 0.000 0.273 244 L C -0.127 176.729 176.870 -0.023 0.000 1.080 244 L CA -0.731 54.096 54.840 -0.022 0.000 0.803 244 L CB 0.506 42.505 42.059 -0.100 0.000 1.174 244 L HN 0.426 nan 8.230 nan 0.000 0.443 245 I N 3.460 124.062 120.570 0.054 0.000 2.389 245 I HA 0.341 4.510 4.170 -0.003 0.000 0.288 245 I C -0.659 175.536 176.117 0.129 0.000 0.999 245 I CA -0.280 61.081 61.300 0.101 0.000 1.129 245 I CB 1.737 39.859 38.000 0.203 0.000 1.288 245 I HN 0.419 nan 8.210 nan 0.000 0.444 246 I N 6.109 126.672 120.570 -0.011 0.000 2.371 246 I HA 0.258 4.426 4.170 -0.003 0.000 0.282 246 I C 0.044 176.164 176.117 0.005 0.000 1.031 246 I CA -0.292 60.997 61.300 -0.017 0.000 1.180 246 I CB 0.681 38.543 38.000 -0.230 0.000 1.336 246 I HN 0.465 nan 8.210 nan 0.000 0.467 247 N N 6.782 125.416 118.700 -0.110 0.000 2.437 247 N HA 0.204 4.943 4.740 -0.003 0.000 0.243 247 N C -0.910 174.546 175.510 -0.091 0.000 1.041 247 N CA -0.142 52.740 53.050 -0.280 0.000 0.940 247 N CB 0.627 38.578 38.487 -0.894 0.000 1.133 247 N HN 0.514 nan 8.380 nan 0.000 0.506 248 N N 2.130 120.824 118.700 -0.010 0.000 2.498 248 N HA 0.114 4.852 4.740 -0.003 0.000 0.287 248 N C 0.136 175.669 175.510 0.039 0.000 1.097 248 N CA -0.369 52.719 53.050 0.063 0.000 0.973 248 N CB 1.901 40.477 38.487 0.147 0.000 1.153 248 N HN 0.471 nan 8.380 nan 0.000 0.472 249 R N 1.157 121.690 120.500 0.055 0.000 2.491 249 R HA 0.226 4.564 4.340 -0.003 0.000 0.283 249 R C -1.171 175.160 176.300 0.052 0.000 1.072 249 R CA -0.039 56.091 56.100 0.049 0.000 1.048 249 R CB 0.374 30.688 30.300 0.024 0.000 0.983 249 R HN 0.267 nan 8.270 nan 0.000 0.450 250 V N 4.766 124.697 119.914 0.029 0.000 2.445 250 V HA 0.104 4.222 4.120 -0.003 0.000 0.283 250 V C -0.986 175.104 176.094 -0.007 0.000 1.014 250 V CA -1.039 61.280 62.300 0.033 0.000 0.852 250 V CB 1.399 33.233 31.823 0.018 0.000 1.021 250 V HN 0.838 nan 8.190 nan 0.000 0.435 251 D N 4.019 124.408 120.400 -0.018 0.000 2.533 251 D HA 0.106 4.745 4.640 -0.003 0.000 0.236 251 D C 0.536 176.824 176.300 -0.020 0.000 1.137 251 D CA 0.822 54.720 54.000 -0.169 0.000 0.867 251 D CB 0.127 40.888 40.800 -0.065 0.000 1.170 251 D HN 0.664 nan 8.370 nan 0.000 0.474 252 Y N -0.676 119.606 120.300 -0.029 0.000 4.079 252 Y HA -0.340 4.208 4.550 -0.003 0.000 0.223 252 Y C 0.814 176.710 175.900 -0.007 0.000 1.155 252 Y CA 0.878 58.961 58.100 -0.029 0.000 1.805 252 Y CB -2.031 36.413 38.460 -0.026 0.000 1.571 252 Y HN 0.526 nan 8.280 nan 0.000 0.654 253 N N -0.956 117.787 118.700 0.072 0.000 3.378 253 N HA 0.444 5.182 4.740 -0.003 0.000 0.294 253 N C -0.846 174.671 175.510 0.012 0.000 1.544 253 N CA -1.106 51.980 53.050 0.059 0.000 0.872 253 N CB 1.220 39.760 38.487 0.088 0.000 1.670 253 N HN 0.094 nan 8.380 nan 0.000 0.551 254 R N 0.848 121.361 120.500 0.022 0.000 2.577 254 R HA 0.323 4.661 4.340 -0.003 0.000 0.269 254 R C -0.196 175.997 176.300 -0.179 0.000 1.084 254 R CA -0.256 55.818 56.100 -0.043 0.000 1.163 254 R CB 0.534 30.894 30.300 0.099 0.000 1.100 254 R HN 0.379 nan 8.270 nan 0.000 0.547 255 R N 1.984 122.362 120.500 -0.204 0.000 2.272 255 R HA 0.149 4.488 4.340 -0.003 0.000 0.334 255 R C -0.196 175.893 176.300 -0.352 0.000 1.117 255 R CA -0.211 55.768 56.100 -0.203 0.000 0.966 255 R CB 0.026 30.256 30.300 -0.116 0.000 1.049 255 R HN 0.321 nan 8.270 nan 0.000 0.477 256 L N 3.302 124.299 121.223 -0.378 0.000 2.490 256 L HA 0.100 4.438 4.340 -0.003 0.000 0.274 256 L C 0.079 176.724 176.870 -0.376 0.000 1.201 256 L CA 0.074 54.634 54.840 -0.468 0.000 0.869 256 L CB 0.302 42.158 42.059 -0.339 0.000 1.123 256 L HN 0.241 nan 8.230 nan 0.000 0.484 257 V N 3.722 123.357 119.914 -0.465 0.000 2.531 257 V HA 0.430 4.548 4.120 -0.003 0.000 0.301 257 V C -0.776 175.079 176.094 -0.397 0.000 1.034 257 V CA -0.606 61.503 62.300 -0.319 0.000 0.865 257 V CB 1.691 33.390 31.823 -0.207 0.000 0.995 257 V HN 0.416 nan 8.190 nan 0.000 0.424 258 Y N 1.859 122.122 120.300 -0.062 0.000 2.468 258 Y HA 0.630 5.178 4.550 -0.003 0.000 0.342 258 Y C 0.280 176.080 175.900 -0.167 0.000 1.021 258 Y CA -0.841 57.215 58.100 -0.073 0.000 1.079 258 Y CB 1.939 40.395 38.460 -0.008 0.000 1.226 258 Y HN 0.568 nan 8.280 nan 0.000 0.460 259 E N 0.689 120.921 120.200 0.053 0.000 2.195 259 E HA 0.532 4.880 4.350 -0.003 0.000 0.271 259 E C -1.117 175.442 176.600 -0.069 0.000 0.923 259 E CA -0.841 55.550 56.400 -0.016 0.000 0.790 259 E CB 1.963 31.686 29.700 0.039 0.000 1.155 259 E HN 0.373 nan 8.360 nan 0.000 0.402 260 S N 1.371 116.992 115.700 -0.131 0.000 2.745 260 S HA 0.180 4.648 4.470 -0.003 0.000 0.283 260 S C 0.230 174.799 174.600 -0.051 0.000 1.170 260 S CA -0.571 57.559 58.200 -0.115 0.000 1.119 260 S CB 0.789 63.825 63.200 -0.273 0.000 1.035 260 S HN 0.451 nan 8.310 nan 0.000 0.483 261 S N 2.611 118.307 115.700 -0.006 0.000 2.453 261 S HA -0.063 4.405 4.470 -0.003 0.000 0.231 261 S C 0.915 175.508 174.600 -0.011 0.000 1.005 261 S CA 1.016 59.215 58.200 -0.002 0.000 0.949 261 S CB -0.220 62.988 63.200 0.013 0.000 0.774 261 S HN 0.926 nan 8.310 nan 0.000 0.510 262 D N 0.039 120.434 120.400 -0.007 0.000 2.738 262 D HA 0.298 4.936 4.640 -0.003 0.000 0.246 262 D C 0.237 176.507 176.300 -0.049 0.000 1.270 262 D CA -0.619 53.374 54.000 -0.011 0.000 0.833 262 D CB -0.499 40.310 40.800 0.016 0.000 1.040 262 D HN 0.033 nan 8.370 nan 0.000 0.487 263 M N 0.913 120.462 119.600 -0.086 0.000 2.852 263 M HA -0.145 4.333 4.480 -0.003 0.000 0.176 263 M C 1.071 177.244 176.300 -0.211 0.000 1.160 263 M CA 1.017 56.207 55.300 -0.183 0.000 0.702 263 M CB -1.515 30.943 32.600 -0.237 0.000 1.193 263 M HN 0.763 nan 8.290 nan 0.000 0.775 264 G N 0.805 109.562 108.800 -0.073 0.000 2.302 264 G HA2 -0.456 3.502 3.960 -0.003 0.000 0.263 264 G HA3 -0.456 3.502 3.960 -0.003 0.000 0.263 264 G C 0.754 175.808 174.900 0.257 0.000 0.995 264 G CA 0.980 46.164 45.100 0.140 0.000 0.622 264 G HN 0.859 nan 8.290 nan 0.000 0.538 265 K N 1.112 121.575 120.400 0.105 0.000 2.152 265 K HA -0.020 4.299 4.320 -0.003 0.000 0.206 265 K C 0.804 177.478 176.600 0.124 0.000 1.048 265 K CA 1.948 58.294 56.287 0.099 0.000 0.933 265 K CB -0.221 32.314 32.500 0.059 0.000 0.721 265 K HN 0.797 nan 8.250 nan 0.000 0.447 266 T N -1.684 112.984 114.554 0.190 0.000 2.991 266 T HA 0.390 4.738 4.350 -0.003 0.000 0.303 266 T C -1.334 173.577 174.700 0.351 0.000 1.015 266 T CA -0.966 61.247 62.100 0.188 0.000 1.007 266 T CB 0.619 69.554 68.868 0.110 0.000 1.034 266 T HN 0.097 nan 8.240 nan 0.000 0.446 267 W N 2.771 124.043 121.300 -0.047 0.000 2.551 267 W HA 0.675 5.333 4.660 -0.003 0.000 0.330 267 W C -0.228 176.320 176.519 0.047 0.000 1.063 267 W CA -1.300 56.026 57.345 -0.032 0.000 1.222 267 W CB 1.430 30.773 29.460 -0.196 0.000 1.349 267 W HN 0.782 nan 8.180 nan 0.000 0.536 268 V N -0.674 119.436 119.914 0.326 0.000 2.823 268 V HA 0.515 4.634 4.120 -0.003 0.000 0.312 268 V C -0.355 175.930 176.094 0.319 0.000 1.072 268 V CA -1.494 60.971 62.300 0.275 0.000 0.937 268 V CB 1.781 33.691 31.823 0.144 0.000 1.013 268 V HN 0.590 nan 8.190 nan 0.000 0.430 269 E N 2.508 122.841 120.200 0.222 0.000 2.313 269 E HA 0.532 4.880 4.350 -0.003 0.000 0.276 269 E C 0.400 176.925 176.600 -0.125 0.000 1.031 269 E CA -0.340 56.029 56.400 -0.052 0.000 0.857 269 E CB 1.553 31.137 29.700 -0.194 0.000 1.040 269 E HN 1.115 nan 8.360 nan 0.000 0.408 270 A N 6.066 128.794 122.820 -0.154 0.000 3.048 270 A HA 0.084 4.402 4.320 -0.003 0.000 0.264 270 A C 0.983 178.481 177.584 -0.144 0.000 1.796 270 A CA -0.015 51.953 52.037 -0.116 0.000 1.445 270 A CB -0.613 18.340 19.000 -0.079 0.000 1.074 270 A HN 0.787 nan 8.150 nan 0.000 0.621 271 L N 0.795 121.870 121.223 -0.246 0.000 2.017 271 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 271 L C 2.407 179.256 176.870 -0.035 0.000 1.073 271 L CA 1.711 56.381 54.840 -0.283 0.000 0.745 271 L CB -0.137 41.426 42.059 -0.826 0.000 0.894 271 L HN 0.610 nan 8.230 nan 0.000 0.432 272 G N -2.246 106.591 108.800 0.062 0.000 3.383 272 G HA2 0.212 4.171 3.960 -0.003 0.000 0.251 272 G HA3 0.212 4.171 3.960 -0.003 0.000 0.251 272 G C 0.678 175.652 174.900 0.123 0.000 1.203 272 G CA 0.711 46.010 45.100 0.331 0.000 0.852 272 G HN 0.413 nan 8.290 nan 0.000 0.531 273 T N -2.086 112.501 114.554 0.054 0.000 3.384 273 T HA 0.190 4.538 4.350 -0.003 0.000 0.151 273 T C 1.656 176.328 174.700 -0.046 0.000 0.896 273 T CA -0.188 61.880 62.100 -0.053 0.000 0.896 273 T CB 0.259 69.094 68.868 -0.054 0.000 1.319 273 T HN -0.039 nan 8.240 nan 0.000 0.293 274 L N 0.905 122.077 121.223 -0.084 0.000 2.609 274 L HA 0.427 4.766 4.340 -0.003 0.000 0.230 274 L C 1.219 177.964 176.870 -0.208 0.000 1.064 274 L CA -0.084 54.660 54.840 -0.160 0.000 0.873 274 L CB 0.432 42.438 42.059 -0.088 0.000 1.139 274 L HN 0.303 nan 8.230 nan 0.000 0.490 275 S N -0.548 115.053 115.700 -0.165 0.000 2.558 275 S HA -0.047 4.421 4.470 -0.003 0.000 0.291 275 S C 0.887 175.408 174.600 -0.131 0.000 1.306 275 S CA 0.151 58.228 58.200 -0.205 0.000 1.056 275 S CB -0.126 62.947 63.200 -0.212 0.000 0.836 275 S HN 0.484 nan 8.310 nan 0.000 0.504 276 H N 0.423 119.355 119.070 -0.231 0.000 3.631 276 H HA -0.165 4.389 4.556 -0.003 0.000 0.202 276 H C 1.266 176.406 175.328 -0.314 0.000 1.029 276 H CA 1.148 57.061 56.048 -0.225 0.000 1.208 276 H CB -1.931 27.720 29.762 -0.184 0.000 1.124 276 H HN 0.440 nan 8.280 nan 0.000 0.329 277 V N -0.464 119.224 119.914 -0.375 0.000 2.343 277 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 277 V C 1.417 177.010 176.094 -0.836 0.000 1.051 277 V CA 1.792 63.673 62.300 -0.698 0.000 1.036 277 V CB -0.073 31.119 31.823 -1.052 0.000 0.654 277 V HN 0.244 nan 8.190 nan 0.000 0.451 278 W N -0.757 120.256 121.300 -0.478 0.000 2.570 278 W HA 0.620 5.278 4.660 -0.003 0.000 0.337 278 W C 0.261 176.539 176.519 -0.402 0.000 1.067 278 W CA -0.238 56.785 57.345 -0.536 0.000 1.229 278 W CB 1.297 30.306 29.460 -0.750 0.000 1.355 278 W HN -0.053 nan 8.180 nan 0.000 0.555 279 T N 0.034 114.514 114.554 -0.124 0.000 2.669 279 T HA 0.182 4.530 4.350 -0.003 0.000 0.283 279 T C 0.994 175.632 174.700 -0.104 0.000 1.019 279 T CA -0.561 61.473 62.100 -0.111 0.000 1.039 279 T CB 0.980 69.805 68.868 -0.072 0.000 1.374 279 T HN 0.511 nan 8.240 nan 0.000 0.523 280 N N 0.385 119.071 118.700 -0.024 0.000 2.424 280 N HA 0.121 4.860 4.740 -0.003 0.000 0.178 280 N C 0.307 175.833 175.510 0.027 0.000 1.060 280 N CA 0.188 53.268 53.050 0.049 0.000 0.901 280 N CB 0.320 38.768 38.487 -0.064 0.000 0.979 280 N HN 0.613 nan 8.380 nan 0.000 0.451 281 S N -0.932 114.765 115.700 -0.005 0.000 2.597 281 S HA 0.229 4.697 4.470 -0.003 0.000 0.274 281 S C -2.606 171.986 174.600 -0.013 0.000 1.132 281 S CA -0.894 57.302 58.200 -0.008 0.000 0.835 281 S CB 1.811 64.987 63.200 -0.038 0.000 1.092 281 S HN -0.267 nan 8.310 nan 0.000 0.457 282 P HA -0.216 nan 4.420 nan 0.000 0.219 282 P C 1.401 178.689 177.300 -0.020 0.000 1.158 282 P CA 2.976 66.069 63.100 -0.013 0.000 0.895 282 P CB -0.782 30.913 31.700 -0.007 0.000 0.792 283 T N -6.042 108.502 114.554 -0.016 0.000 3.107 283 T HA 0.224 4.573 4.350 -0.003 0.000 0.249 283 T C 1.080 175.774 174.700 -0.010 0.000 1.096 283 T CA 0.385 62.477 62.100 -0.014 0.000 1.012 283 T CB -0.674 68.191 68.868 -0.007 0.000 0.977 283 T HN -0.010 nan 8.240 nan 0.000 0.527 284 S N 2.153 117.844 115.700 -0.015 0.000 3.257 284 S HA -0.187 4.281 4.470 -0.003 0.000 0.300 284 S C 0.809 175.418 174.600 0.016 0.000 1.275 284 S CA 1.148 59.342 58.200 -0.010 0.000 1.023 284 S CB -1.529 61.667 63.200 -0.007 0.000 1.180 284 S HN 0.976 nan 8.310 nan 0.000 0.660 285 N N 0.212 118.928 118.700 0.026 0.000 2.338 285 N HA 0.182 4.920 4.740 -0.003 0.000 0.251 285 N C -0.259 175.341 175.510 0.150 0.000 1.199 285 N CA -0.402 52.710 53.050 0.103 0.000 0.879 285 N CB 0.340 38.877 38.487 0.083 0.000 1.159 285 N HN 0.251 nan 8.380 nan 0.000 0.514 286 Q N 0.305 120.073 119.800 -0.052 0.000 2.359 286 Q HA 0.582 4.920 4.340 -0.003 0.000 0.275 286 Q C -2.653 172.938 176.000 -0.681 0.000 1.082 286 Q CA -1.917 53.735 55.803 -0.251 0.000 0.849 286 Q CB 1.427 30.035 28.738 -0.217 0.000 1.377 286 Q HN 0.097 nan 8.270 nan 0.000 0.452 287 P HA -0.039 nan 4.420 nan 0.000 0.268 287 P C -0.176 176.784 177.300 -0.567 0.000 1.208 287 P CA 0.186 62.644 63.100 -1.069 0.000 0.777 287 P CB 0.686 31.642 31.700 -1.241 0.000 0.875 288 D N 0.152 120.337 120.400 -0.359 0.000 2.430 288 D HA 0.342 4.980 4.640 -0.003 0.000 0.285 288 D C -0.718 175.491 176.300 -0.152 0.000 1.210 288 D CA -0.097 53.806 54.000 -0.161 0.000 1.080 288 D CB 0.957 41.723 40.800 -0.057 0.000 1.134 288 D HN 0.284 nan 8.370 nan 0.000 0.562 289 C N 0.386 119.597 119.300 -0.149 0.000 3.239 289 C HA 0.240 4.698 4.460 -0.003 0.000 0.329 289 C C -0.491 174.254 174.990 -0.409 0.000 1.252 289 C CA -0.678 58.150 59.018 -0.317 0.000 1.323 289 C CB 1.343 28.822 27.740 -0.434 0.000 1.663 289 C HN 0.593 nan 8.230 nan 0.000 0.487 290 Q N 2.378 121.798 119.800 -0.633 0.000 2.428 290 Q HA 0.389 4.727 4.340 -0.003 0.000 0.276 290 Q C -0.765 174.950 176.000 -0.475 0.000 1.059 290 Q CA 1.072 56.519 55.803 -0.594 0.000 0.923 290 Q CB 0.953 29.073 28.738 -1.029 0.000 1.283 290 Q HN 0.852 nan 8.270 nan 0.000 0.447 291 S N 1.334 116.834 115.700 -0.333 0.000 2.546 291 S HA 0.312 4.780 4.470 -0.003 0.000 0.272 291 S C -1.162 173.278 174.600 -0.267 0.000 1.140 291 S CA -0.693 57.245 58.200 -0.438 0.000 0.920 291 S CB 1.640 64.484 63.200 -0.594 0.000 1.083 291 S HN 0.710 nan 8.310 nan 0.000 0.476 292 S N 1.701 117.264 115.700 -0.229 0.000 2.610 292 S HA 0.804 5.272 4.470 -0.003 0.000 0.273 292 S C -0.944 173.756 174.600 0.166 0.000 1.274 292 S CA -0.484 57.715 58.200 -0.003 0.000 1.023 292 S CB 0.578 63.801 63.200 0.038 0.000 0.962 292 S HN 0.528 nan 8.310 nan 0.000 0.523 293 F N 1.602 121.574 119.950 0.036 0.000 2.941 293 F HA 0.522 5.048 4.527 -0.002 0.000 0.359 293 F C -0.805 175.053 175.800 0.098 0.000 1.231 293 F CA -0.963 57.095 58.000 0.097 0.000 1.089 293 F CB 1.482 40.557 39.000 0.125 0.000 1.407 293 F HN 0.762 nan 8.300 nan 0.000 0.538 294 V N 1.925 121.812 119.914 -0.045 0.000 3.049 294 V HA 0.986 5.104 4.120 -0.003 0.000 0.309 294 V C -1.122 174.924 176.094 -0.080 0.000 1.148 294 V CA -0.874 61.402 62.300 -0.041 0.000 0.990 294 V CB 1.448 33.318 31.823 0.078 0.000 1.039 294 V HN 0.996 nan 8.190 nan 0.000 0.430 295 A N 3.205 126.012 122.820 -0.022 0.000 2.276 295 A HA 0.859 5.177 4.320 -0.003 0.000 0.300 295 A C -0.067 177.555 177.584 0.063 0.000 1.235 295 A CA 0.031 52.085 52.037 0.028 0.000 0.867 295 A CB 0.609 19.669 19.000 0.099 0.000 1.137 295 A HN 2.266 nan 8.150 nan 0.000 0.527 296 V N 0.178 120.111 119.914 0.031 0.000 2.914 296 V HA 0.821 4.939 4.120 -0.003 0.000 0.314 296 V C -0.205 175.856 176.094 -0.055 0.000 1.084 296 V CA -0.540 61.746 62.300 -0.022 0.000 0.963 296 V CB 1.787 33.505 31.823 -0.175 0.000 1.025 296 V HN 0.619 nan 8.190 nan 0.000 0.432 297 T N 4.991 119.504 114.554 -0.069 0.000 2.929 297 T HA 0.577 4.926 4.350 -0.003 0.000 0.331 297 T C -0.156 174.465 174.700 -0.132 0.000 1.120 297 T CA 0.105 62.187 62.100 -0.029 0.000 0.973 297 T CB -0.168 68.734 68.868 0.056 0.000 1.036 297 T HN 0.579 nan 8.240 nan 0.000 0.502 298 I N 3.125 123.599 120.570 -0.159 0.000 2.336 298 I HA 0.224 4.392 4.170 -0.003 0.000 0.292 298 I C 0.625 176.713 176.117 -0.048 0.000 0.991 298 I CA -0.421 60.774 61.300 -0.175 0.000 1.227 298 I CB 1.081 38.944 38.000 -0.229 0.000 1.366 298 I HN 0.544 nan 8.210 nan 0.000 0.466 299 E N 4.470 124.668 120.200 -0.003 0.000 3.547 299 E HA -0.280 4.069 4.350 -0.003 0.000 0.300 299 E C 0.999 177.616 176.600 0.028 0.000 0.857 299 E CA 1.240 57.648 56.400 0.013 0.000 1.039 299 E CB -1.420 28.272 29.700 -0.013 0.000 1.524 299 E HN 1.202 nan 8.360 nan 0.000 0.457 300 G N -0.015 108.807 108.800 0.036 0.000 2.238 300 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.217 300 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.217 300 G C 0.290 175.220 174.900 0.050 0.000 0.996 300 G CA 0.381 45.508 45.100 0.044 0.000 0.632 300 G HN 0.282 nan 8.290 nan 0.000 0.503 301 K N 0.695 121.129 120.400 0.056 0.000 2.249 301 K HA 0.571 4.889 4.320 -0.003 0.000 0.280 301 K C 0.246 176.912 176.600 0.110 0.000 1.033 301 K CA -0.758 55.587 56.287 0.097 0.000 0.946 301 K CB 0.403 32.980 32.500 0.129 0.000 1.005 301 K HN 0.080 nan 8.250 nan 0.000 0.469 302 R N 3.593 124.190 120.500 0.163 0.000 2.242 302 R HA 0.155 4.493 4.340 -0.003 0.000 0.334 302 R C -0.850 175.698 176.300 0.414 0.000 1.071 302 R CA -0.241 56.003 56.100 0.241 0.000 0.922 302 R CB -0.032 30.373 30.300 0.176 0.000 1.023 302 R HN 0.460 nan 8.270 nan 0.000 0.458 303 V N 0.851 120.918 119.914 0.255 0.000 3.145 303 V HA 0.674 4.793 4.120 -0.003 0.000 0.311 303 V C -0.084 176.012 176.094 0.003 0.000 1.238 303 V CA -1.218 61.172 62.300 0.151 0.000 1.066 303 V CB 2.210 34.117 31.823 0.139 0.000 1.144 303 V HN 0.522 nan 8.190 nan 0.000 0.465 304 M N 1.551 121.111 119.600 -0.067 0.000 2.263 304 M HA 0.579 5.057 4.480 -0.003 0.000 0.295 304 M C -1.658 174.663 176.300 0.035 0.000 1.028 304 M CA -0.213 54.997 55.300 -0.149 0.000 0.921 304 M CB 2.206 34.580 32.600 -0.375 0.000 1.601 304 M HN 0.507 nan 8.290 nan 0.000 0.440 305 L N 3.258 124.510 121.223 0.049 0.000 2.307 305 L HA 0.655 4.993 4.340 -0.003 0.000 0.284 305 L C -1.217 175.843 176.870 0.316 0.000 1.023 305 L CA -0.548 54.405 54.840 0.188 0.000 0.810 305 L CB 1.497 43.637 42.059 0.135 0.000 1.231 305 L HN 0.561 nan 8.230 nan 0.000 0.423 306 F N 2.123 122.184 119.950 0.185 0.000 2.556 306 F HA 0.615 5.140 4.527 -0.003 0.000 0.314 306 F C -0.134 175.730 175.800 0.107 0.000 1.106 306 F CA -0.359 57.692 58.000 0.086 0.000 0.911 306 F CB 2.079 40.900 39.000 -0.298 0.000 1.190 306 F HN 0.468 nan 8.300 nan 0.000 0.448 307 T N 1.718 115.917 114.554 -0.592 0.000 2.863 307 T HA 0.630 4.978 4.350 -0.003 0.000 0.285 307 T C -1.461 172.906 174.700 -0.555 0.000 1.009 307 T CA -0.611 61.279 62.100 -0.350 0.000 0.989 307 T CB 1.596 70.350 68.868 -0.191 0.000 1.004 307 T HN 0.874 nan 8.240 nan 0.000 0.455 308 H N 1.265 120.200 119.070 -0.226 0.000 3.153 308 H HA 0.400 4.954 4.556 -0.003 0.000 0.323 308 H C -3.159 172.204 175.328 0.058 0.000 1.096 308 H CA -1.024 54.928 56.048 -0.159 0.000 1.385 308 H CB 2.041 31.712 29.762 -0.150 0.000 2.027 308 H HN 0.478 nan 8.280 nan 0.000 0.499 309 P HA 0.044 nan 4.420 nan 0.000 0.271 309 P C 0.799 178.227 177.300 0.213 0.000 1.220 309 P CA 0.020 63.144 63.100 0.041 0.000 0.768 309 P CB 0.818 32.469 31.700 -0.081 0.000 0.848 310 L N 2.310 123.646 121.223 0.190 0.000 2.191 310 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 310 L C 0.728 177.654 176.870 0.094 0.000 1.103 310 L CA 0.864 55.791 54.840 0.145 0.000 0.769 310 L CB -0.812 41.284 42.059 0.063 0.000 0.908 310 L HN 0.561 nan 8.230 nan 0.000 0.438 311 N N -0.223 118.515 118.700 0.064 0.000 2.629 311 N HA -0.229 4.509 4.740 -0.003 0.000 0.278 311 N C 0.465 175.982 175.510 0.011 0.000 1.102 311 N CA 0.223 53.285 53.050 0.021 0.000 0.759 311 N CB -0.736 37.745 38.487 -0.010 0.000 0.911 311 N HN 0.259 nan 8.380 nan 0.000 0.553 312 L N 1.699 122.933 121.223 0.019 0.000 2.022 312 L HA -0.085 4.253 4.340 -0.003 0.000 0.204 312 L C 2.111 178.984 176.870 0.005 0.000 1.076 312 L CA 1.087 55.934 54.840 0.013 0.000 0.749 312 L CB -0.431 41.640 42.059 0.020 0.000 0.903 312 L HN 0.383 nan 8.230 nan 0.000 0.439 313 K N 0.614 121.021 120.400 0.011 0.000 2.334 313 K HA -0.143 4.175 4.320 -0.003 0.000 0.204 313 K C 0.933 177.536 176.600 0.004 0.000 1.043 313 K CA 0.680 56.975 56.287 0.013 0.000 0.933 313 K CB -0.660 31.853 32.500 0.021 0.000 0.734 313 K HN 0.516 nan 8.250 nan 0.000 0.479 314 G N 0.709 109.497 108.800 -0.019 0.000 2.814 314 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.677 314 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.677 314 G C -0.238 174.613 174.900 -0.081 0.000 1.429 314 G CA -0.194 44.873 45.100 -0.054 0.000 0.868 314 G HN 0.309 nan 8.290 nan 0.000 0.553 315 R N -1.545 118.836 120.500 -0.199 0.000 3.923 315 R HA -0.225 4.113 4.340 -0.003 0.000 0.400 315 R C 0.630 176.661 176.300 -0.449 0.000 0.241 315 R CA 2.035 57.904 56.100 -0.386 0.000 1.284 315 R CB -1.348 28.941 30.300 -0.018 0.000 1.006 315 R HN 0.887 nan 8.270 nan 0.000 0.559 316 W N 1.065 122.377 121.300 0.019 0.000 2.987 316 W HA 0.208 4.866 4.660 -0.003 0.000 0.441 316 W C 1.257 177.802 176.519 0.044 0.000 0.853 316 W CA -0.256 57.106 57.345 0.028 0.000 2.222 316 W CB 0.097 29.578 29.460 0.036 0.000 1.139 316 W HN 0.369 nan 8.180 nan 0.000 0.819 317 M N -0.166 119.517 119.600 0.139 0.000 2.429 317 M HA 0.061 4.540 4.480 -0.003 0.000 0.265 317 M C 1.085 177.430 176.300 0.076 0.000 1.120 317 M CA 0.828 56.189 55.300 0.101 0.000 1.173 317 M CB -0.568 32.069 32.600 0.060 0.000 1.343 317 M HN 0.041 nan 8.290 nan 0.000 0.464 318 R N 2.545 123.068 120.500 0.040 0.000 3.422 318 R HA -0.125 4.213 4.340 -0.003 0.000 0.267 318 R C -0.500 175.814 176.300 0.023 0.000 1.074 318 R CA 0.672 56.784 56.100 0.021 0.000 0.718 318 R CB -2.040 28.287 30.300 0.045 0.000 1.157 318 R HN 0.618 nan 8.270 nan 0.000 0.440 319 D N 1.017 121.432 120.400 0.025 0.000 2.361 319 D HA 0.048 4.686 4.640 -0.003 0.000 0.239 319 D C 0.015 176.338 176.300 0.037 0.000 1.200 319 D CA -0.351 53.665 54.000 0.027 0.000 0.915 319 D CB 0.446 41.263 40.800 0.029 0.000 1.170 319 D HN 0.184 nan 8.370 nan 0.000 0.444 320 R N -0.946 119.579 120.500 0.042 0.000 2.730 320 R HA -0.210 4.128 4.340 -0.003 0.000 0.290 320 R C -0.776 175.605 176.300 0.136 0.000 0.964 320 R CA -0.145 56.009 56.100 0.091 0.000 0.782 320 R CB -1.736 28.639 30.300 0.126 0.000 2.060 320 R HN 0.456 nan 8.270 nan 0.000 0.503 321 L N 3.693 124.933 121.223 0.028 0.000 2.281 321 L HA 0.277 4.616 4.340 -0.003 0.000 0.285 321 L C 0.346 177.225 176.870 0.015 0.000 1.074 321 L CA 0.144 54.974 54.840 -0.018 0.000 0.817 321 L CB 0.581 42.496 42.059 -0.240 0.000 1.168 321 L HN 0.276 nan 8.230 nan 0.000 0.434 322 H N 4.013 123.041 119.070 -0.071 0.000 2.595 322 H HA 0.494 5.048 4.556 -0.003 0.000 0.346 322 H C -1.149 174.041 175.328 -0.230 0.000 1.181 322 H CA -0.958 54.922 56.048 -0.281 0.000 1.242 322 H CB 2.382 31.741 29.762 -0.671 0.000 1.652 322 H HN 0.520 nan 8.280 nan 0.000 0.548 323 L N 1.318 122.365 121.223 -0.293 0.000 2.342 323 L HA 0.392 4.730 4.340 -0.003 0.000 0.271 323 L C -1.623 175.138 176.870 -0.182 0.000 1.008 323 L CA -0.483 54.297 54.840 -0.100 0.000 0.818 323 L CB 1.520 43.529 42.059 -0.084 0.000 1.296 323 L HN 0.525 nan 8.230 nan 0.000 0.427 324 W N 5.552 126.965 121.300 0.188 0.000 3.032 324 W HA 0.486 5.144 4.660 -0.004 0.000 0.335 324 W C -0.934 175.755 176.519 0.283 0.000 1.154 324 W CA -0.738 56.771 57.345 0.273 0.000 1.204 324 W CB 2.284 32.012 29.460 0.448 0.000 1.416 324 W HN 0.458 nan 8.180 nan 0.000 0.521 325 M N 2.633 122.570 119.600 0.563 0.000 2.465 325 M HA 0.538 5.016 4.480 -0.003 0.000 0.316 325 M C -0.869 175.763 176.300 0.554 0.000 1.121 325 M CA 0.049 55.630 55.300 0.467 0.000 0.934 325 M CB 2.400 35.209 32.600 0.348 0.000 1.692 325 M HN 0.339 nan 8.290 nan 0.000 0.444 326 T N 1.328 116.123 114.554 0.401 0.000 2.933 326 T HA 0.341 4.690 4.350 -0.003 0.000 0.305 326 T C -0.766 174.027 174.700 0.156 0.000 1.092 326 T CA -0.665 61.624 62.100 0.314 0.000 1.008 326 T CB 1.154 70.144 68.868 0.203 0.000 1.102 326 T HN 0.818 nan 8.240 nan 0.000 0.469 327 D N 3.211 123.691 120.400 0.133 0.000 2.525 327 D HA 0.140 4.779 4.640 -0.003 0.000 0.229 327 D C 0.643 176.898 176.300 -0.074 0.000 1.202 327 D CA -0.369 53.677 54.000 0.076 0.000 0.828 327 D CB -0.673 40.291 40.800 0.274 0.000 1.008 327 D HN 0.865 nan 8.370 nan 0.000 0.493 328 N N -0.222 118.338 118.700 -0.232 0.000 2.878 328 N HA -0.244 4.494 4.740 -0.003 0.000 0.247 328 N C 0.268 175.683 175.510 -0.158 0.000 1.021 328 N CA 1.089 54.009 53.050 -0.215 0.000 0.873 328 N CB -0.291 38.095 38.487 -0.168 0.000 1.128 328 N HN 0.406 nan 8.380 nan 0.000 0.571 329 Q N -0.749 118.927 119.800 -0.207 0.000 2.170 329 Q HA 0.238 4.576 4.340 -0.003 0.000 0.165 329 Q C -0.496 175.335 176.000 -0.281 0.000 0.599 329 Q CA -0.327 55.292 55.803 -0.306 0.000 0.844 329 Q CB 0.251 28.776 28.738 -0.355 0.000 1.139 329 Q HN 0.094 nan 8.270 nan 0.000 0.388 330 R N 1.475 121.730 120.500 -0.407 0.000 2.347 330 R HA 0.365 4.704 4.340 -0.003 0.000 0.304 330 R C -0.730 175.553 176.300 -0.028 0.000 1.072 330 R CA 0.376 56.283 56.100 -0.322 0.000 0.980 330 R CB 0.277 30.039 30.300 -0.896 0.000 0.986 330 R HN 0.194 nan 8.270 nan 0.000 0.448 331 I N 3.559 124.220 120.570 0.152 0.000 2.355 331 I HA 0.273 4.441 4.170 -0.003 0.000 0.288 331 I C -0.726 175.702 176.117 0.519 0.000 0.999 331 I CA -0.658 60.818 61.300 0.294 0.000 1.163 331 I CB 0.857 38.895 38.000 0.064 0.000 1.316 331 I HN 0.402 nan 8.210 nan 0.000 0.454 332 F N 5.977 126.247 119.950 0.532 0.000 2.427 332 F HA 0.390 4.915 4.527 -0.003 0.000 0.346 332 F C 0.110 176.220 175.800 0.516 0.000 1.120 332 F CA -0.764 57.536 58.000 0.499 0.000 1.033 332 F CB 0.975 40.255 39.000 0.467 0.000 1.126 332 F HN 0.375 nan 8.300 nan 0.000 0.462 333 D N 4.525 124.754 120.400 -0.285 0.000 2.312 333 D HA 0.202 4.840 4.640 -0.003 0.000 0.252 333 D C 0.138 175.837 176.300 -1.002 0.000 1.150 333 D CA 0.035 53.671 54.000 -0.606 0.000 0.870 333 D CB 1.445 42.086 40.800 -0.265 0.000 1.153 333 D HN 0.363 nan 8.370 nan 0.000 0.457 334 V N 3.619 123.127 119.914 -0.678 0.000 3.170 334 V HA 0.389 4.507 4.120 -0.003 0.000 0.354 334 V C 1.334 177.196 176.094 -0.387 0.000 1.350 334 V CA 0.181 62.231 62.300 -0.417 0.000 1.244 334 V CB -0.708 31.035 31.823 -0.133 0.000 1.222 334 V HN 0.873 nan 8.190 nan 0.000 0.478 335 G N 1.110 109.626 108.800 -0.473 0.000 2.598 335 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.244 335 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.244 335 G C -0.314 174.042 174.900 -0.906 0.000 1.302 335 G CA 0.124 44.931 45.100 -0.488 0.000 0.903 335 G HN 0.571 nan 8.290 nan 0.000 0.575 336 Q N -0.168 119.128 119.800 -0.839 0.000 2.271 336 Q HA 0.651 4.989 4.340 -0.003 0.000 0.258 336 Q C 1.048 176.816 176.000 -0.387 0.000 0.936 336 Q CA -0.191 55.114 55.803 -0.829 0.000 0.909 336 Q CB 0.856 29.261 28.738 -0.556 0.000 1.253 336 Q HN 1.034 nan 8.270 nan 0.000 0.440 337 I N 0.115 120.506 120.570 -0.298 0.000 3.877 337 I HA 0.366 4.534 4.170 -0.003 0.000 0.332 337 I C -0.444 175.629 176.117 -0.073 0.000 1.525 337 I CA -0.471 60.739 61.300 -0.150 0.000 1.146 337 I CB 0.410 38.345 38.000 -0.108 0.000 1.137 337 I HN 0.333 nan 8.210 nan 0.000 0.424 338 S N 0.269 115.912 115.700 -0.096 0.000 2.709 338 S HA 0.717 5.185 4.470 -0.003 0.000 0.302 338 S C -0.598 173.996 174.600 -0.010 0.000 1.127 338 S CA -0.789 57.404 58.200 -0.012 0.000 0.905 338 S CB 2.011 65.166 63.200 -0.075 0.000 1.151 338 S HN 0.196 nan 8.310 nan 0.000 0.510 339 I N 1.931 122.516 120.570 0.025 0.000 2.328 339 I HA 0.575 4.743 4.170 -0.003 0.000 0.287 339 I C 1.047 177.170 176.117 0.010 0.000 1.012 339 I CA 0.312 61.620 61.300 0.013 0.000 1.195 339 I CB 0.573 38.586 38.000 0.022 0.000 1.350 339 I HN 1.216 nan 8.210 nan 0.000 0.464 340 G N 5.819 114.620 108.800 0.002 0.000 2.547 340 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.271 340 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.271 340 G C 0.325 175.232 174.900 0.012 0.000 1.209 340 G CA 0.449 45.553 45.100 0.006 0.000 0.959 340 G HN 0.827 nan 8.290 nan 0.000 0.563 341 D N 1.480 121.889 120.400 0.015 0.000 2.319 341 D HA 0.154 4.792 4.640 -0.003 0.000 0.230 341 D C 1.076 177.387 176.300 0.019 0.000 1.094 341 D CA 0.909 54.921 54.000 0.020 0.000 0.856 341 D CB -0.444 40.367 40.800 0.018 0.000 0.915 341 D HN 1.043 nan 8.370 nan 0.000 0.517 342 E N 0.226 120.437 120.200 0.018 0.000 2.422 342 E HA -0.017 4.332 4.350 -0.003 0.000 0.260 342 E C -0.383 176.229 176.600 0.019 0.000 1.108 342 E CA -0.455 55.956 56.400 0.018 0.000 0.943 342 E CB 0.314 30.029 29.700 0.025 0.000 0.961 342 E HN -0.135 nan 8.360 nan 0.000 0.443 343 N N 1.768 120.475 118.700 0.011 0.000 2.401 343 N HA 0.012 4.750 4.740 -0.003 0.000 0.255 343 N C 0.032 175.562 175.510 0.035 0.000 1.110 343 N CA 0.104 53.162 53.050 0.015 0.000 0.949 343 N CB 1.448 39.932 38.487 -0.006 0.000 1.110 343 N HN 0.614 nan 8.380 nan 0.000 0.490 344 S N 1.823 117.552 115.700 0.047 0.000 2.582 344 S HA 0.711 5.179 4.470 -0.003 0.000 0.159 344 S C 0.940 175.629 174.600 0.148 0.000 0.918 344 S CA 0.575 58.822 58.200 0.077 0.000 1.287 344 S CB -0.132 63.025 63.200 -0.070 0.000 0.667 344 S HN 0.651 nan 8.310 nan 0.000 0.462 345 G N -0.211 108.649 108.800 0.100 0.000 2.250 345 G HA2 0.083 4.042 3.960 -0.003 0.000 0.196 345 G HA3 0.083 4.042 3.960 -0.003 0.000 0.196 345 G C -1.227 173.766 174.900 0.155 0.000 1.308 345 G CA -0.476 44.739 45.100 0.192 0.000 1.207 345 G HN 0.597 nan 8.290 nan 0.000 0.505 346 Y N 1.820 122.128 120.300 0.013 0.000 2.788 346 Y HA 0.394 4.941 4.550 -0.003 0.000 0.341 346 Y C 1.432 177.344 175.900 0.020 0.000 1.258 346 Y CA 0.870 58.959 58.100 -0.019 0.000 1.503 346 Y CB 0.747 39.194 38.460 -0.021 0.000 1.325 346 Y HN 1.094 nan 8.280 nan 0.000 0.614 347 S N 0.016 115.777 115.700 0.102 0.000 2.625 347 S HA 0.807 5.276 4.470 -0.003 0.000 0.271 347 S C -0.880 173.770 174.600 0.083 0.000 1.161 347 S CA -0.818 57.450 58.200 0.113 0.000 0.820 347 S CB 2.149 65.362 63.200 0.022 0.000 1.137 347 S HN 0.632 nan 8.310 nan 0.000 0.470 348 S N -0.391 115.383 115.700 0.123 0.000 2.550 348 S HA 0.779 5.248 4.470 -0.003 0.000 0.270 348 S C -1.818 172.875 174.600 0.154 0.000 1.145 348 S CA -0.479 57.795 58.200 0.124 0.000 0.852 348 S CB 1.658 64.941 63.200 0.138 0.000 1.119 348 S HN 1.634 nan 8.310 nan 0.000 0.465 349 V N 3.800 123.809 119.914 0.158 0.000 2.876 349 V HA 0.909 5.027 4.120 -0.003 0.000 0.312 349 V C -1.871 174.357 176.094 0.223 0.000 1.085 349 V CA -0.677 61.734 62.300 0.186 0.000 0.945 349 V CB 1.862 33.773 31.823 0.147 0.000 1.017 349 V HN 0.924 nan 8.190 nan 0.000 0.428 350 L N 6.331 127.726 121.223 0.287 0.000 2.476 350 L HA 0.550 4.888 4.340 -0.003 0.000 0.269 350 L C -1.652 175.460 176.870 0.404 0.000 0.965 350 L CA -0.338 54.700 54.840 0.329 0.000 0.845 350 L CB 1.789 44.044 42.059 0.327 0.000 1.259 350 L HN 0.745 nan 8.230 nan 0.000 0.403 351 Y N 5.800 126.224 120.300 0.206 0.000 2.402 351 Y HA 0.631 5.179 4.550 -0.004 0.000 0.332 351 Y C -0.792 175.216 175.900 0.179 0.000 0.960 351 Y CA -0.283 57.918 58.100 0.168 0.000 1.228 351 Y CB 0.617 39.140 38.460 0.104 0.000 1.120 351 Y HN 0.667 nan 8.280 nan 0.000 0.491 352 K N 5.133 125.467 120.400 -0.110 0.000 2.464 352 K HA 0.277 4.595 4.320 -0.003 0.000 0.253 352 K C -0.831 175.666 176.600 -0.172 0.000 0.933 352 K CA -0.490 55.740 56.287 -0.095 0.000 0.801 352 K CB 1.342 33.893 32.500 0.085 0.000 1.271 352 K HN 0.741 nan 8.250 nan 0.000 0.430 353 D N 2.836 123.136 120.400 -0.167 0.000 2.737 353 D HA -0.204 4.434 4.640 -0.003 0.000 0.233 353 D C -0.457 175.740 176.300 -0.171 0.000 1.155 353 D CA 1.823 55.756 54.000 -0.111 0.000 0.667 353 D CB -0.790 39.997 40.800 -0.021 0.000 1.060 353 D HN 0.932 nan 8.370 nan 0.000 0.427 354 D N -1.192 118.960 120.400 -0.414 0.000 2.837 354 D HA -0.191 4.447 4.640 -0.003 0.000 0.230 354 D C -0.396 175.773 176.300 -0.217 0.000 1.152 354 D CA 1.120 54.891 54.000 -0.381 0.000 0.736 354 D CB -0.061 40.683 40.800 -0.092 0.000 1.084 354 D HN 0.356 nan 8.370 nan 0.000 0.429 355 K N -0.211 120.035 120.400 -0.257 0.000 2.328 355 K HA 0.665 4.983 4.320 -0.003 0.000 0.246 355 K C -0.367 176.017 176.600 -0.360 0.000 0.955 355 K CA -1.044 55.082 56.287 -0.269 0.000 0.817 355 K CB 2.115 34.477 32.500 -0.229 0.000 1.208 355 K HN 0.090 nan 8.250 nan 0.000 0.432 356 L N 2.169 123.098 121.223 -0.490 0.000 2.341 356 L HA 0.491 4.829 4.340 -0.003 0.000 0.278 356 L C -1.735 174.836 176.870 -0.498 0.000 1.005 356 L CA -0.324 54.359 54.840 -0.262 0.000 0.818 356 L CB 0.857 42.901 42.059 -0.025 0.000 1.259 356 L HN 0.475 nan 8.230 nan 0.000 0.418 357 Y N 1.986 122.343 120.300 0.095 0.000 2.553 357 Y HA 0.709 5.257 4.550 -0.003 0.000 0.347 357 Y C -0.125 175.839 175.900 0.107 0.000 1.019 357 Y CA -0.905 57.232 58.100 0.062 0.000 1.032 357 Y CB 2.234 40.768 38.460 0.124 0.000 1.284 357 Y HN 0.553 nan 8.280 nan 0.000 0.466 358 S N 2.472 118.320 115.700 0.245 0.000 2.513 358 S HA 0.684 5.152 4.470 -0.003 0.000 0.299 358 S C -1.713 173.035 174.600 0.246 0.000 1.087 358 S CA -0.633 57.709 58.200 0.237 0.000 1.012 358 S CB 0.816 64.145 63.200 0.216 0.000 1.044 358 S HN 0.712 nan 8.310 nan 0.000 0.485 359 L N 4.894 126.263 121.223 0.244 0.000 2.322 359 L HA 0.719 5.057 4.340 -0.003 0.000 0.281 359 L C -0.856 176.116 176.870 0.170 0.000 1.014 359 L CA -0.397 54.550 54.840 0.178 0.000 0.815 359 L CB 1.303 43.458 42.059 0.161 0.000 1.247 359 L HN 1.110 nan 8.230 nan 0.000 0.421 360 H N 1.205 120.326 119.070 0.085 0.000 2.967 360 H HA 0.432 4.986 4.556 -0.003 0.000 0.318 360 H C -1.602 173.771 175.328 0.075 0.000 1.375 360 H CA -0.945 55.145 56.048 0.070 0.000 1.132 360 H CB 0.923 30.720 29.762 0.058 0.000 1.848 360 H HN 0.433 nan 8.280 nan 0.000 0.524 361 E N 0.586 121.032 120.200 0.410 0.000 2.319 361 E HA 0.470 4.818 4.350 -0.003 0.000 0.268 361 E C -0.332 176.476 176.600 0.347 0.000 1.050 361 E CA -0.712 55.877 56.400 0.314 0.000 0.878 361 E CB 1.628 31.532 29.700 0.341 0.000 1.066 361 E HN 0.552 nan 8.360 nan 0.000 0.406 362 I N -0.253 120.439 120.570 0.202 0.000 2.534 362 I HA 0.444 4.612 4.170 -0.003 0.000 0.288 362 I C -1.138 174.949 176.117 -0.050 0.000 1.077 362 I CA -0.773 60.588 61.300 0.102 0.000 1.051 362 I CB 1.834 39.878 38.000 0.074 0.000 1.234 362 I HN 0.353 nan 8.210 nan 0.000 0.425 363 N N 4.068 122.654 118.700 -0.191 0.000 2.314 363 N HA 0.534 5.272 4.740 -0.003 0.000 0.294 363 N C -1.494 173.836 175.510 -0.300 0.000 1.029 363 N CA -0.217 52.499 53.050 -0.557 0.000 0.845 363 N CB 2.356 40.253 38.487 -0.983 0.000 1.321 363 N HN 0.741 nan 8.380 nan 0.000 0.481 364 T N 2.634 117.025 114.554 -0.272 0.000 3.031 364 T HA 0.284 4.632 4.350 -0.003 0.000 0.305 364 T C -0.666 173.961 174.700 -0.121 0.000 0.985 364 T CA -0.475 61.539 62.100 -0.143 0.000 1.008 364 T CB 0.424 69.243 68.868 -0.082 0.000 1.005 364 T HN 0.684 nan 8.240 nan 0.000 0.444 365 N N 3.883 122.534 118.700 -0.081 0.000 2.688 365 N HA -0.156 4.582 4.740 -0.003 0.000 0.258 365 N C -0.400 175.086 175.510 -0.040 0.000 1.016 365 N CA 0.981 54.007 53.050 -0.039 0.000 0.747 365 N CB -0.677 37.806 38.487 -0.007 0.000 0.895 365 N HN 0.841 nan 8.380 nan 0.000 0.543 366 D N -2.356 117.982 120.400 -0.103 0.000 2.737 366 D HA -0.180 4.458 4.640 -0.003 0.000 0.233 366 D C -0.155 176.167 176.300 0.036 0.000 1.155 366 D CA 0.962 54.920 54.000 -0.070 0.000 0.667 366 D CB -1.238 39.560 40.800 -0.004 0.000 1.060 366 D HN 0.332 nan 8.370 nan 0.000 0.427 367 V N 0.013 119.850 119.914 -0.128 0.000 2.495 367 V HA 0.524 4.642 4.120 -0.003 0.000 0.298 367 V C -0.183 175.828 176.094 -0.139 0.000 1.031 367 V CA -0.825 61.469 62.300 -0.011 0.000 0.871 367 V CB 1.693 33.461 31.823 -0.092 0.000 0.988 367 V HN -0.012 nan 8.190 nan 0.000 0.432 368 Y N 1.488 121.812 120.300 0.041 0.000 2.338 368 Y HA 0.622 5.170 4.550 -0.003 0.000 0.333 368 Y C 0.464 176.428 175.900 0.108 0.000 0.968 368 Y CA -0.213 57.921 58.100 0.055 0.000 1.123 368 Y CB 2.436 40.915 38.460 0.031 0.000 1.165 368 Y HN 0.637 nan 8.280 nan 0.000 0.452 369 S N 3.623 119.452 115.700 0.215 0.000 2.568 369 S HA 0.676 5.144 4.470 -0.003 0.000 0.302 369 S C -0.907 173.761 174.600 0.112 0.000 1.082 369 S CA -0.807 57.498 58.200 0.174 0.000 1.009 369 S CB 1.021 64.274 63.200 0.088 0.000 1.069 369 S HN 0.462 nan 8.310 nan 0.000 0.500 370 L N 2.695 123.949 121.223 0.051 0.000 2.282 370 L HA 0.562 4.900 4.340 -0.003 0.000 0.288 370 L C -0.180 176.678 176.870 -0.020 0.000 1.033 370 L CA -0.925 53.903 54.840 -0.020 0.000 0.807 370 L CB 1.255 43.219 42.059 -0.159 0.000 1.209 370 L HN 0.433 nan 8.230 nan 0.000 0.423 371 V N 0.023 119.857 119.914 -0.133 0.000 2.617 371 V HA 0.495 4.613 4.120 -0.003 0.000 0.298 371 V C -0.715 175.346 176.094 -0.054 0.000 1.048 371 V CA -0.592 61.625 62.300 -0.139 0.000 0.964 371 V CB 1.662 33.323 31.823 -0.270 0.000 1.004 371 V HN 0.532 nan 8.190 nan 0.000 0.466 372 F N 4.408 124.282 119.950 -0.127 0.000 2.427 372 F HA 0.785 5.310 4.527 -0.003 0.000 0.348 372 F C -0.611 175.204 175.800 0.025 0.000 1.125 372 F CA -1.124 56.847 58.000 -0.048 0.000 0.989 372 F CB 1.416 40.379 39.000 -0.062 0.000 1.165 372 F HN 0.465 nan 8.300 nan 0.000 0.442 373 V N 6.583 126.277 119.914 -0.368 0.000 2.540 373 V HA 0.543 4.661 4.120 -0.003 0.000 0.302 373 V C -0.412 175.493 176.094 -0.315 0.000 1.035 373 V CA -1.016 61.117 62.300 -0.279 0.000 0.873 373 V CB 1.900 33.679 31.823 -0.073 0.000 0.992 373 V HN 0.586 nan 8.190 nan 0.000 0.428 374 R N 4.782 125.129 120.500 -0.254 0.000 2.204 374 R HA 0.492 4.830 4.340 -0.003 0.000 0.341 374 R C -0.884 175.314 176.300 -0.169 0.000 1.035 374 R CA -0.435 55.540 56.100 -0.208 0.000 0.887 374 R CB 0.830 31.044 30.300 -0.143 0.000 1.114 374 R HN 0.622 nan 8.270 nan 0.000 0.473 375 L N 4.332 125.440 121.223 -0.191 0.000 2.719 375 L HA 0.160 4.498 4.340 -0.003 0.000 0.236 375 L C 1.372 178.161 176.870 -0.135 0.000 1.285 375 L CA -0.236 54.528 54.840 -0.127 0.000 1.222 375 L CB 0.060 42.071 42.059 -0.080 0.000 1.493 375 L HN 0.644 nan 8.230 nan 0.000 0.415 376 I N 1.096 121.588 120.570 -0.130 0.000 2.394 376 I HA -0.107 4.061 4.170 -0.003 0.000 0.251 376 I C 2.262 178.344 176.117 -0.059 0.000 1.136 376 I CA 1.359 62.599 61.300 -0.100 0.000 1.425 376 I CB -0.748 37.200 38.000 -0.086 0.000 1.079 376 I HN 0.530 nan 8.210 nan 0.000 0.425 377 G N 0.470 109.239 108.800 -0.052 0.000 2.464 377 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.214 377 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.214 377 G C 1.390 176.272 174.900 -0.029 0.000 1.218 377 G CA 0.428 45.507 45.100 -0.036 0.000 0.794 377 G HN 0.297 nan 8.290 nan 0.000 0.542 378 E N -0.183 119.994 120.200 -0.038 0.000 2.301 378 E HA -0.161 4.187 4.350 -0.003 0.000 0.202 378 E C 2.163 178.760 176.600 -0.004 0.000 1.017 378 E CA 0.732 57.115 56.400 -0.028 0.000 0.831 378 E CB -0.214 29.460 29.700 -0.043 0.000 0.742 378 E HN 0.425 nan 8.360 nan 0.000 0.491 379 L N -0.131 121.086 121.223 -0.011 0.000 2.168 379 L HA -0.015 4.323 4.340 -0.003 0.000 0.203 379 L C 2.145 179.017 176.870 0.004 0.000 1.078 379 L CA 1.518 56.363 54.840 0.009 0.000 0.780 379 L CB -0.219 41.849 42.059 0.014 0.000 0.939 379 L HN 0.037 nan 8.230 nan 0.000 0.451 380 Q N -0.717 119.080 119.800 -0.006 0.000 2.119 380 Q HA -0.180 4.158 4.340 -0.003 0.000 0.201 380 Q C 2.172 178.161 176.000 -0.018 0.000 0.972 380 Q CA 1.571 57.367 55.803 -0.012 0.000 0.847 380 Q CB -0.153 28.577 28.738 -0.013 0.000 0.903 380 Q HN 0.451 nan 8.270 nan 0.000 0.433 381 L N 0.669 121.892 121.223 0.000 0.000 2.012 381 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 381 L C 2.181 179.058 176.870 0.013 0.000 1.073 381 L CA 1.764 56.620 54.840 0.026 0.000 0.748 381 L CB -0.709 41.387 42.059 0.063 0.000 0.891 381 L HN 0.268 nan 8.230 nan 0.000 0.431 382 M N -0.793 118.815 119.600 0.015 0.000 2.084 382 M HA -0.274 4.204 4.480 -0.003 0.000 0.259 382 M C 2.257 178.474 176.300 -0.138 0.000 1.072 382 M CA 2.045 57.323 55.300 -0.036 0.000 1.107 382 M CB -0.354 32.242 32.600 -0.006 0.000 1.299 382 M HN 0.088 nan 8.290 nan 0.000 0.413 383 K N -0.589 119.758 120.400 -0.089 0.000 2.127 383 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 383 K C 2.194 178.713 176.600 -0.135 0.000 1.047 383 K CA 1.723 57.953 56.287 -0.095 0.000 0.927 383 K CB -0.376 32.102 32.500 -0.037 0.000 0.716 383 K HN 0.283 nan 8.250 nan 0.000 0.450 384 S N 0.477 116.097 115.700 -0.132 0.000 2.365 384 S HA -0.155 4.313 4.470 -0.003 0.000 0.221 384 S C 1.955 176.398 174.600 -0.262 0.000 1.037 384 S CA 1.815 59.924 58.200 -0.152 0.000 1.060 384 S CB -0.239 62.894 63.200 -0.112 0.000 0.974 384 S HN 0.140 nan 8.310 nan 0.000 0.427 385 V N 1.815 121.477 119.914 -0.420 0.000 2.515 385 V HA -0.086 4.032 4.120 -0.003 0.000 0.250 385 V C 2.461 178.015 176.094 -0.900 0.000 1.058 385 V CA 1.481 63.348 62.300 -0.722 0.000 1.064 385 V CB -1.047 30.086 31.823 -1.151 0.000 0.675 385 V HN 0.422 nan 8.190 nan 0.000 0.461 386 V N 0.479 119.989 119.914 -0.673 0.000 2.231 386 V HA -0.362 3.757 4.120 -0.003 0.000 0.250 386 V C 2.699 178.666 176.094 -0.212 0.000 1.058 386 V CA 2.590 64.626 62.300 -0.441 0.000 1.022 386 V CB -0.871 30.814 31.823 -0.231 0.000 0.640 386 V HN 0.463 nan 8.190 nan 0.000 0.445 387 R N -0.225 120.176 120.500 -0.165 0.000 2.094 387 R HA -0.193 4.145 4.340 -0.003 0.000 0.239 387 R C 2.430 178.697 176.300 -0.055 0.000 1.137 387 R CA 2.242 58.295 56.100 -0.079 0.000 0.943 387 R CB -1.056 29.200 30.300 -0.073 0.000 0.850 387 R HN 0.597 nan 8.270 nan 0.000 0.433 388 T N 0.278 114.762 114.554 -0.117 0.000 2.592 388 T HA -0.230 4.118 4.350 -0.003 0.000 0.267 388 T C 1.455 176.204 174.700 0.083 0.000 1.060 388 T CA 1.831 63.896 62.100 -0.059 0.000 1.167 388 T CB -0.378 68.432 68.868 -0.098 0.000 0.863 388 T HN 0.349 nan 8.240 nan 0.000 0.431 389 W N 1.719 123.002 121.300 -0.028 0.000 2.332 389 W HA 0.052 4.710 4.660 -0.004 0.000 0.321 389 W C 2.403 178.972 176.519 0.084 0.000 1.219 389 W CA 0.035 57.443 57.345 0.105 0.000 1.277 389 W CB -1.438 28.143 29.460 0.203 0.000 1.161 389 W HN 0.263 nan 8.180 nan 0.000 0.476 390 K N 0.144 120.710 120.400 0.277 0.000 2.066 390 K HA -0.286 4.033 4.320 -0.003 0.000 0.221 390 K C 1.792 178.468 176.600 0.126 0.000 1.056 390 K CA 2.743 59.127 56.287 0.162 0.000 0.950 390 K CB -0.417 32.134 32.500 0.084 0.000 0.726 390 K HN 0.257 nan 8.250 nan 0.000 0.456 391 E N -0.550 119.704 120.200 0.091 0.000 2.140 391 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 391 E C 1.872 178.523 176.600 0.086 0.000 0.973 391 E CA 0.355 56.796 56.400 0.068 0.000 0.829 391 E CB 0.097 29.813 29.700 0.027 0.000 0.781 391 E HN 0.218 nan 8.360 nan 0.000 0.466 392 E N 1.594 121.828 120.200 0.057 0.000 2.118 392 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 392 E C 1.164 177.831 176.600 0.112 0.000 0.992 392 E CA 1.636 58.056 56.400 0.034 0.000 0.804 392 E CB -0.070 29.513 29.700 -0.195 0.000 0.741 392 E HN 0.116 nan 8.360 nan 0.000 0.458 393 D N -0.360 120.130 120.400 0.149 0.000 2.077 393 D HA -0.085 4.553 4.640 -0.003 0.000 0.196 393 D C 1.566 177.914 176.300 0.080 0.000 0.986 393 D CA 1.164 55.240 54.000 0.126 0.000 0.829 393 D CB -0.453 40.435 40.800 0.147 0.000 0.983 393 D HN 0.155 nan 8.370 nan 0.000 0.453 394 N N -0.154 118.601 118.700 0.091 0.000 2.192 394 N HA -0.198 4.540 4.740 -0.003 0.000 0.188 394 N C 1.600 177.155 175.510 0.075 0.000 1.013 394 N CA 0.903 53.994 53.050 0.069 0.000 0.863 394 N CB -0.495 38.034 38.487 0.069 0.000 0.990 394 N HN 0.405 nan 8.380 nan 0.000 0.430 395 H N 0.460 119.536 119.070 0.010 0.000 2.353 395 H HA 0.069 4.623 4.556 -0.003 0.000 0.300 395 H C 1.711 177.039 175.328 0.001 0.000 1.090 395 H CA 1.408 57.459 56.048 0.005 0.000 1.327 395 H CB -0.267 29.497 29.762 0.003 0.000 1.383 395 H HN 0.154 nan 8.280 nan 0.000 0.508 396 L N -0.523 120.550 121.223 -0.249 0.000 2.509 396 L HA 0.241 4.579 4.340 -0.003 0.000 0.222 396 L C 2.398 179.181 176.870 -0.145 0.000 1.123 396 L CA 0.558 55.229 54.840 -0.282 0.000 0.856 396 L CB -0.100 41.846 42.059 -0.188 0.000 0.985 396 L HN 0.368 nan 8.230 nan 0.000 0.456 397 A N -1.114 121.657 122.820 -0.082 0.000 2.178 397 A HA 0.074 4.392 4.320 -0.003 0.000 0.211 397 A C 1.551 179.109 177.584 -0.044 0.000 1.157 397 A CA 0.519 52.529 52.037 -0.045 0.000 0.780 397 A CB 0.003 18.994 19.000 -0.015 0.000 0.828 397 A HN 0.257 nan 8.150 nan 0.000 0.476 398 S N -0.073 115.592 115.700 -0.057 0.000 2.592 398 S HA 0.475 4.943 4.470 -0.003 0.000 0.243 398 S C -0.271 174.296 174.600 -0.055 0.000 1.160 398 S CA -0.270 57.906 58.200 -0.040 0.000 1.145 398 S CB -0.270 62.922 63.200 -0.014 0.000 0.909 398 S HN 0.387 nan 8.310 nan 0.000 0.487 399 I N 0.657 121.181 120.570 -0.076 0.000 2.603 399 I HA 0.377 4.545 4.170 -0.003 0.000 0.300 399 I C -0.357 175.727 176.117 -0.056 0.000 1.017 399 I CA -0.742 60.511 61.300 -0.079 0.000 1.098 399 I CB 1.656 39.578 38.000 -0.129 0.000 1.279 399 I HN 0.219 nan 8.210 nan 0.000 0.437 400 c N 5.089 123.662 118.600 -0.044 0.000 2.285 400 c HA 0.638 5.206 4.570 -0.003 0.000 0.335 400 c C 0.597 174.660 174.090 -0.046 0.000 1.267 400 c CA -0.217 56.088 56.329 -0.039 0.000 1.762 400 c CB -0.362 42.130 42.510 -0.029 0.000 2.365 400 c HN 0.836 nan 8.230 nan 0.000 0.527 401 T N 4.055 118.579 114.554 -0.051 0.000 2.945 401 T HA 0.680 5.029 4.350 -0.003 0.000 0.286 401 T C -2.981 171.682 174.700 -0.061 0.000 1.025 401 T CA -1.772 60.289 62.100 -0.065 0.000 1.039 401 T CB 1.431 70.256 68.868 -0.071 0.000 1.068 401 T HN 0.473 nan 8.240 nan 0.000 0.497 402 P HA 0.265 nan 4.420 nan 0.000 0.276 402 P C -0.232 177.037 177.300 -0.052 0.000 1.243 402 P CA -0.578 62.483 63.100 -0.064 0.000 0.768 402 P CB 0.270 31.920 31.700 -0.084 0.000 0.856 403 V N 4.913 124.804 119.914 -0.037 0.000 2.546 403 V HA -0.116 4.002 4.120 -0.003 0.000 0.279 403 V C 0.920 177.000 176.094 -0.024 0.000 0.968 403 V CA 0.361 62.644 62.300 -0.027 0.000 1.157 403 V CB -0.754 31.057 31.823 -0.020 0.000 0.938 403 V HN 0.304 nan 8.190 nan 0.000 0.464 404 V N 9.055 128.956 119.914 -0.022 0.000 2.475 404 V HA 0.036 4.154 4.120 -0.003 0.000 0.292 404 V C -1.375 174.718 176.094 -0.002 0.000 1.003 404 V CA -0.728 61.567 62.300 -0.009 0.000 1.120 404 V CB 0.482 32.303 31.823 -0.003 0.000 0.937 404 V HN 0.853 nan 8.190 nan 0.000 0.476 405 P HA 0.364 nan 4.420 nan 0.000 0.252 405 P C -0.180 177.125 177.300 0.008 0.000 1.694 405 P CA 0.381 63.484 63.100 0.005 0.000 1.163 405 P CB 0.261 31.966 31.700 0.009 0.000 1.934 414 c N -0.194 118.393 118.600 -0.021 0.000 2.456 414 c HA 0.720 5.288 4.570 -0.003 0.000 0.325 414 c C 1.819 175.893 174.090 -0.027 0.000 1.217 414 c CA -0.093 56.220 56.329 -0.027 0.000 1.687 414 c CB 0.918 43.412 42.510 -0.028 0.000 2.270 414 c HN 0.643 nan 8.230 nan 0.000 0.499 415 G N 1.336 110.117 108.800 -0.032 0.000 2.535 415 G HA2 0.476 4.434 3.960 -0.003 0.000 0.210 415 G HA3 0.476 4.434 3.960 -0.003 0.000 0.210 415 G C 0.247 175.129 174.900 -0.030 0.000 1.593 415 G CA 0.758 45.840 45.100 -0.030 0.000 0.948 415 G HN 1.099 nan 8.290 nan 0.000 0.476 416 A N -0.670 122.129 122.820 -0.036 0.000 2.320 416 A HA 0.783 5.102 4.320 -0.003 0.000 0.334 416 A C 0.248 177.808 177.584 -0.040 0.000 1.147 416 A CA 0.204 52.219 52.037 -0.036 0.000 0.820 416 A CB 1.130 20.108 19.000 -0.037 0.000 1.218 416 A HN 1.332 nan 8.150 nan 0.000 0.482 417 A N 0.708 123.506 122.820 -0.037 0.000 2.388 417 A HA 0.507 4.825 4.320 -0.003 0.000 0.257 417 A C 0.031 177.593 177.584 -0.037 0.000 1.095 417 A CA -0.273 51.742 52.037 -0.036 0.000 0.791 417 A CB 0.057 19.038 19.000 -0.031 0.000 1.029 417 A HN 1.095 nan 8.150 nan 0.000 0.489 418 V N 5.652 125.545 119.914 -0.036 0.000 2.381 418 V HA 0.184 4.302 4.120 -0.003 0.000 0.257 418 V C -1.709 174.385 176.094 -0.001 0.000 1.057 418 V CA -0.802 61.485 62.300 -0.021 0.000 1.013 418 V CB 0.250 32.058 31.823 -0.026 0.000 1.069 418 V HN 0.814 nan 8.190 nan 0.000 0.484 419 P HA 0.192 nan 4.420 nan 0.000 0.276 419 P C 0.550 177.930 177.300 0.132 0.000 1.235 419 P CA -0.118 63.000 63.100 0.031 0.000 0.772 419 P CB 1.209 32.895 31.700 -0.023 0.000 0.871 420 T N -1.696 112.905 114.554 0.078 0.000 3.054 420 T HA 0.294 4.643 4.350 -0.003 0.000 0.255 420 T C 0.932 175.656 174.700 0.040 0.000 1.035 420 T CA -0.177 61.952 62.100 0.049 0.000 0.941 420 T CB -0.117 68.742 68.868 -0.016 0.000 1.026 420 T HN 0.434 nan 8.240 nan 0.000 0.533 421 A N 1.127 123.987 122.820 0.066 0.000 2.541 421 A HA 0.568 4.886 4.320 -0.003 0.000 0.293 421 A C 1.663 179.297 177.584 0.083 0.000 1.307 421 A CA 0.215 52.275 52.037 0.039 0.000 0.978 421 A CB -1.423 17.585 19.000 0.014 0.000 1.111 421 A HN 1.370 nan 8.150 nan 0.000 0.535 422 G N 1.576 110.386 108.800 0.017 0.000 2.195 422 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.224 422 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.224 422 G C 0.236 175.055 174.900 -0.135 0.000 0.990 422 G CA 0.009 45.108 45.100 -0.001 0.000 0.639 422 G HN 0.960 nan 8.290 nan 0.000 0.514 423 L N 1.340 122.387 121.223 -0.293 0.000 2.513 423 L HA 0.432 4.770 4.340 -0.003 0.000 0.272 423 L C 1.568 178.023 176.870 -0.690 0.000 1.187 423 L CA 0.215 54.577 54.840 -0.798 0.000 0.895 423 L CB 1.151 42.787 42.059 -0.706 0.000 1.147 423 L HN 0.034 nan 8.230 nan 0.000 0.483 424 V N 3.829 123.341 119.914 -0.671 0.000 2.840 424 V HA 0.364 4.482 4.120 -0.003 0.000 0.234 424 V C 0.838 176.665 176.094 -0.445 0.000 1.159 424 V CA 0.716 62.693 62.300 -0.539 0.000 1.194 424 V CB 0.746 32.319 31.823 -0.417 0.000 0.971 424 V HN 0.827 nan 8.190 nan 0.000 0.494 425 G N -1.406 107.251 108.800 -0.239 0.000 2.537 425 G HA2 0.643 4.601 3.960 -0.003 0.000 0.308 425 G HA3 0.643 4.601 3.960 -0.003 0.000 0.308 425 G C -1.916 173.247 174.900 0.438 0.000 1.237 425 G CA -0.469 44.751 45.100 0.200 0.000 0.968 425 G HN 0.061 nan 8.290 nan 0.000 0.481 426 F N 0.901 121.066 119.950 0.359 0.000 2.881 426 F HA 0.378 4.903 4.527 -0.003 0.000 0.348 426 F C -1.103 174.637 175.800 -0.101 0.000 1.240 426 F CA -0.885 57.207 58.000 0.154 0.000 1.130 426 F CB 1.352 40.549 39.000 0.327 0.000 1.417 426 F HN 0.247 nan 8.300 nan 0.000 0.585 427 L N 5.860 126.618 121.223 -0.775 0.000 2.283 427 L HA 0.398 4.737 4.340 -0.003 0.000 0.281 427 L C 0.230 176.502 176.870 -0.997 0.000 1.033 427 L CA -0.032 54.056 54.840 -1.254 0.000 0.848 427 L CB 1.282 41.842 42.059 -2.499 0.000 1.226 427 L HN 0.623 nan 8.230 nan 0.000 0.429 428 S N 0.911 116.230 115.700 -0.635 0.000 4.089 428 S HA 0.145 4.614 4.470 -0.003 0.000 0.191 428 S C 1.144 175.831 174.600 0.144 0.000 0.964 428 S CA 0.150 58.136 58.200 -0.357 0.000 1.612 428 S CB 0.246 63.140 63.200 -0.511 0.000 0.736 428 S HN 0.750 nan 8.310 nan 0.000 0.773 429 H N 1.717 120.805 119.070 0.030 0.000 2.435 429 H HA 0.319 4.873 4.556 -0.003 0.000 0.309 429 H C 0.735 176.114 175.328 0.084 0.000 1.041 429 H CA 1.938 58.020 56.048 0.057 0.000 1.277 429 H CB -0.877 28.903 29.762 0.029 0.000 1.455 429 H HN 0.447 nan 8.280 nan 0.000 0.581 430 S N 0.410 116.233 115.700 0.206 0.000 4.232 430 S HA 0.006 4.474 4.470 -0.003 0.000 0.501 430 S C -0.631 174.035 174.600 0.110 0.000 0.873 430 S CA 0.196 58.472 58.200 0.127 0.000 1.564 430 S CB -1.347 61.934 63.200 0.134 0.000 1.069 430 S HN 0.683 nan 8.310 nan 0.000 0.541 431 A N 4.767 127.586 122.820 -0.003 0.000 2.422 431 A HA 0.719 5.037 4.320 -0.003 0.000 0.302 431 A C -0.510 177.038 177.584 -0.061 0.000 1.041 431 A CA -0.839 51.173 52.037 -0.041 0.000 0.708 431 A CB 1.479 20.314 19.000 -0.275 0.000 1.257 431 A HN 0.701 nan 8.150 nan 0.000 0.414 432 N N 0.858 119.545 118.700 -0.021 0.000 2.558 432 N HA 0.503 5.242 4.740 -0.003 0.000 0.285 432 N C 0.847 176.353 175.510 -0.007 0.000 1.112 432 N CA 1.024 54.068 53.050 -0.010 0.000 0.857 432 N CB 1.508 40.010 38.487 0.025 0.000 1.376 432 N HN 1.571 nan 8.380 nan 0.000 0.526 433 G N 2.854 111.638 108.800 -0.027 0.000 4.608 433 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.352 433 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.352 433 G C 0.632 175.525 174.900 -0.012 0.000 1.395 433 G CA 1.365 46.454 45.100 -0.018 0.000 1.148 433 G HN 1.342 nan 8.290 nan 0.000 0.804 434 S N -0.738 114.969 115.700 0.012 0.000 2.749 434 S HA 0.646 5.114 4.470 -0.003 0.000 0.246 434 S C -0.197 174.436 174.600 0.054 0.000 1.023 434 S CA 0.568 58.784 58.200 0.027 0.000 1.012 434 S CB 1.025 64.244 63.200 0.032 0.000 0.942 434 S HN 1.246 nan 8.310 nan 0.000 0.531 435 V N 2.104 122.053 119.914 0.059 0.000 2.524 435 V HA 0.382 4.500 4.120 -0.003 0.000 0.297 435 V C -1.201 174.981 176.094 0.147 0.000 1.035 435 V CA -0.748 61.617 62.300 0.109 0.000 0.867 435 V CB 1.248 33.134 31.823 0.106 0.000 1.004 435 V HN 0.581 nan 8.190 nan 0.000 0.426 436 W N 5.393 126.675 121.300 -0.030 0.000 2.585 436 W HA 0.333 4.991 4.660 -0.003 0.000 0.337 436 W C 0.603 177.088 176.519 -0.056 0.000 1.226 436 W CA -0.696 56.600 57.345 -0.082 0.000 1.463 436 W CB 0.108 29.474 29.460 -0.156 0.000 1.458 436 W HN 0.610 nan 8.180 nan 0.000 0.458 437 E N 2.940 123.297 120.200 0.262 0.000 2.384 437 E HA -0.098 4.251 4.350 -0.003 0.000 0.266 437 E C -0.086 176.593 176.600 0.131 0.000 1.012 437 E CA 0.082 56.587 56.400 0.175 0.000 0.901 437 E CB 0.986 30.778 29.700 0.153 0.000 0.967 437 E HN 0.257 nan 8.360 nan 0.000 0.435 438 D N 2.183 122.697 120.400 0.189 0.000 2.425 438 D HA -0.023 4.616 4.640 -0.003 0.000 0.247 438 D C 0.647 177.095 176.300 0.247 0.000 1.147 438 D CA -0.175 53.980 54.000 0.259 0.000 0.879 438 D CB 1.249 42.288 40.800 0.399 0.000 1.179 438 D HN 0.063 nan 8.370 nan 0.000 0.456 439 V N 4.194 124.266 119.914 0.264 0.000 3.380 439 V HA -0.137 3.981 4.120 -0.003 0.000 0.268 439 V C 0.663 176.749 176.094 -0.013 0.000 1.168 439 V CA 0.952 63.345 62.300 0.155 0.000 1.156 439 V CB -1.017 30.970 31.823 0.273 0.000 0.785 439 V HN 0.574 nan 8.190 nan 0.000 0.487 440 Y N -0.855 119.634 120.300 0.314 0.000 2.500 440 Y HA 0.410 4.958 4.550 -0.003 0.000 0.246 440 Y C 1.514 177.725 175.900 0.519 0.000 1.146 440 Y CA -0.677 57.676 58.100 0.422 0.000 1.230 440 Y CB 0.315 38.844 38.460 0.115 0.000 1.214 440 Y HN 0.048 nan 8.280 nan 0.000 0.526 441 R N -2.292 118.483 120.500 0.460 0.000 3.954 441 R HA -0.240 4.098 4.340 -0.003 0.000 0.422 441 R C 0.680 177.309 176.300 0.549 0.000 1.091 441 R CA 0.868 57.198 56.100 0.384 0.000 1.168 441 R CB -2.292 28.117 30.300 0.182 0.000 1.752 441 R HN 0.459 nan 8.270 nan 0.000 0.547 442 C N -1.294 118.352 119.300 0.576 0.000 3.593 442 C HA 0.255 4.713 4.460 -0.003 0.000 0.284 442 C C 1.175 176.368 174.990 0.338 0.000 1.414 442 C CA 0.083 59.438 59.018 0.562 0.000 1.674 442 C CB -0.045 27.990 27.740 0.491 0.000 2.104 442 C HN 0.178 nan 8.230 nan 0.000 0.604 443 V N 2.749 122.825 119.914 0.269 0.000 2.383 443 V HA 0.333 4.451 4.120 -0.003 0.000 0.275 443 V C -0.675 175.676 176.094 0.428 0.000 1.036 443 V CA 0.113 62.516 62.300 0.172 0.000 0.889 443 V CB 0.952 32.624 31.823 -0.252 0.000 0.985 443 V HN 0.408 nan 8.190 nan 0.000 0.459 444 D N 2.480 123.083 120.400 0.339 0.000 2.432 444 D HA 0.759 5.397 4.640 -0.003 0.000 0.258 444 D C 0.055 176.604 176.300 0.415 0.000 1.146 444 D CA 0.030 54.234 54.000 0.340 0.000 1.015 444 D CB 1.860 42.798 40.800 0.230 0.000 1.107 444 D HN 0.743 nan 8.370 nan 0.000 0.529 445 A N 0.772 123.747 122.820 0.259 0.000 2.356 445 A HA 0.545 4.864 4.320 -0.003 0.000 0.323 445 A C -0.657 177.038 177.584 0.184 0.000 1.119 445 A CA -0.689 51.481 52.037 0.222 0.000 0.790 445 A CB 0.928 19.936 19.000 0.013 0.000 1.273 445 A HN 0.478 nan 8.150 nan 0.000 0.452 446 N N 1.343 120.136 118.700 0.156 0.000 2.626 446 N HA 0.401 5.139 4.740 -0.003 0.000 0.242 446 N C -0.861 174.704 175.510 0.092 0.000 1.005 446 N CA -0.018 53.099 53.050 0.111 0.000 0.905 446 N CB 1.653 40.192 38.487 0.087 0.000 1.128 446 N HN 0.394 nan 8.380 nan 0.000 0.512 447 V N 0.727 120.700 119.914 0.099 0.000 2.743 447 V HA 0.803 4.921 4.120 -0.003 0.000 0.301 447 V C 0.467 176.602 176.094 0.068 0.000 1.057 447 V CA -0.832 61.526 62.300 0.097 0.000 1.006 447 V CB 1.501 33.392 31.823 0.114 0.000 1.024 447 V HN 0.613 nan 8.190 nan 0.000 0.473 448 A N 2.090 124.955 122.820 0.075 0.000 2.435 448 A HA 0.691 5.009 4.320 -0.003 0.000 0.304 448 A C 0.294 177.939 177.584 0.102 0.000 1.064 448 A CA -0.621 51.454 52.037 0.062 0.000 0.727 448 A CB 0.945 19.967 19.000 0.036 0.000 1.284 448 A HN 0.904 nan 8.150 nan 0.000 0.415 449 N N -1.076 117.664 118.700 0.067 0.000 2.735 449 N HA -0.185 4.553 4.740 -0.003 0.000 0.248 449 N C 0.155 175.703 175.510 0.062 0.000 1.083 449 N CA 1.099 54.188 53.050 0.065 0.000 0.703 449 N CB -0.943 37.591 38.487 0.079 0.000 1.005 449 N HN 1.247 nan 8.380 nan 0.000 0.550 450 A N 0.237 123.061 122.820 0.007 0.000 2.269 450 A HA 0.717 5.035 4.320 -0.003 0.000 0.319 450 A C 0.218 177.692 177.584 -0.184 0.000 1.110 450 A CA -0.300 51.659 52.037 -0.130 0.000 0.847 450 A CB 1.624 20.523 19.000 -0.167 0.000 1.161 450 A HN 0.280 nan 8.150 nan 0.000 0.497 451 E N 0.280 120.307 120.200 -0.288 0.000 2.343 451 E HA 0.284 4.632 4.350 -0.003 0.000 0.286 451 E C -1.054 175.365 176.600 -0.302 0.000 0.915 451 E CA -0.573 55.685 56.400 -0.237 0.000 0.784 451 E CB 1.209 30.806 29.700 -0.172 0.000 1.251 451 E HN 0.724 nan 8.360 nan 0.000 0.407 452 R N 1.245 121.585 120.500 -0.267 0.000 2.594 452 R HA 0.393 4.731 4.340 -0.003 0.000 0.272 452 R C 0.102 176.257 176.300 -0.241 0.000 1.074 452 R CA -0.316 55.604 56.100 -0.300 0.000 1.105 452 R CB 0.728 30.862 30.300 -0.277 0.000 1.008 452 R HN 0.308 nan 8.270 nan 0.000 0.472 453 V N -1.066 118.698 119.914 -0.249 0.000 3.078 453 V HA 0.415 4.533 4.120 -0.003 0.000 0.311 453 V C -2.628 173.398 176.094 -0.113 0.000 1.138 453 V CA -3.272 58.935 62.300 -0.155 0.000 1.007 453 V CB 1.822 33.562 31.823 -0.139 0.000 1.045 453 V HN 0.537 nan 8.190 nan 0.000 0.432 454 P HA 0.071 nan 4.420 nan 0.000 0.245 454 P C 0.240 177.605 177.300 0.107 0.000 1.123 454 P CA 1.216 64.381 63.100 0.109 0.000 0.853 454 P CB -0.393 31.357 31.700 0.083 0.000 0.786 455 N N 0.759 119.568 118.700 0.181 0.000 2.979 455 N HA -0.123 4.615 4.740 -0.003 0.000 0.234 455 N C 0.565 176.134 175.510 0.098 0.000 0.938 455 N CA 1.633 54.779 53.050 0.161 0.000 0.961 455 N CB -1.297 37.282 38.487 0.152 0.000 1.089 455 N HN 0.597 nan 8.380 nan 0.000 0.576 456 G N -0.564 108.198 108.800 -0.064 0.000 2.753 456 G HA2 0.741 4.700 3.960 -0.003 0.000 0.303 456 G HA3 0.741 4.700 3.960 -0.003 0.000 0.303 456 G C -1.675 172.868 174.900 -0.595 0.000 1.242 456 G CA -0.599 44.382 45.100 -0.198 0.000 0.810 456 G HN 0.045 nan 8.290 nan 0.000 0.515 457 L N 0.463 121.184 121.223 -0.836 0.000 2.464 457 L HA 0.518 4.856 4.340 -0.003 0.000 0.266 457 L C -0.491 175.645 176.870 -1.222 0.000 0.965 457 L CA -0.754 53.492 54.840 -0.990 0.000 0.833 457 L CB 2.666 44.019 42.059 -1.176 0.000 1.296 457 L HN 0.490 nan 8.230 nan 0.000 0.405 458 K N 2.997 122.859 120.400 -0.897 0.000 2.213 458 K HA 0.522 4.841 4.320 -0.003 0.000 0.270 458 K C -1.493 174.709 176.600 -0.663 0.000 1.002 458 K CA -0.432 55.417 56.287 -0.730 0.000 0.868 458 K CB 0.760 33.053 32.500 -0.346 0.000 1.093 458 K HN 0.338 nan 8.250 nan 0.000 0.454 459 F N 3.385 123.298 119.950 -0.062 0.000 2.385 459 F HA 0.325 4.850 4.527 -0.003 0.000 0.360 459 F C 0.556 176.349 175.800 -0.012 0.000 1.122 459 F CA -0.836 57.141 58.000 -0.038 0.000 1.090 459 F CB 1.004 39.998 39.000 -0.010 0.000 1.150 459 F HN 0.386 nan 8.300 nan 0.000 0.472 460 N N 2.821 121.594 118.700 0.122 0.000 2.581 460 N HA 0.555 5.293 4.740 -0.003 0.000 0.279 460 N C -0.442 175.103 175.510 0.057 0.000 1.124 460 N CA -0.036 53.056 53.050 0.069 0.000 0.833 460 N CB 1.776 40.274 38.487 0.018 0.000 1.338 460 N HN 0.931 nan 8.380 nan 0.000 0.533 461 G N 0.262 109.099 108.800 0.063 0.000 2.369 461 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.295 461 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.295 461 G C -1.510 173.415 174.900 0.041 0.000 1.298 461 G CA -0.819 44.307 45.100 0.044 0.000 0.940 461 G HN 0.171 nan 8.290 nan 0.000 0.536 462 V N 1.233 121.163 119.914 0.028 0.000 2.488 462 V HA 0.525 4.643 4.120 -0.003 0.000 0.277 462 V C 1.511 177.615 176.094 0.017 0.000 1.046 462 V CA 1.430 63.742 62.300 0.020 0.000 0.986 462 V CB 0.563 32.394 31.823 0.014 0.000 0.989 462 V HN 2.658 nan 8.190 nan 0.000 0.475 463 G N 3.700 112.507 108.800 0.010 0.000 2.324 463 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.292 463 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.292 463 G C 0.218 175.124 174.900 0.010 0.000 1.079 463 G CA -0.102 45.000 45.100 0.005 0.000 1.026 463 G HN 1.476 nan 8.290 nan 0.000 0.506 464 G N -0.776 108.031 108.800 0.013 0.000 2.702 464 G HA2 1.000 4.958 3.960 -0.003 0.000 0.295 464 G HA3 1.000 4.958 3.960 -0.003 0.000 0.295 464 G C 0.073 174.955 174.900 -0.030 0.000 1.446 464 G CA 0.275 45.393 45.100 0.030 0.000 0.983 464 G HN 1.754 nan 8.290 nan 0.000 0.520 465 G N -0.361 108.388 108.800 -0.085 0.000 2.338 465 G HA2 0.659 4.617 3.960 -0.003 0.000 0.295 465 G HA3 0.659 4.617 3.960 -0.003 0.000 0.295 465 G C -0.930 173.861 174.900 -0.181 0.000 1.461 465 G CA 0.094 45.006 45.100 -0.313 0.000 0.817 465 G HN 1.448 nan 8.290 nan 0.000 0.556 466 A N -0.134 122.552 122.820 -0.224 0.000 2.309 466 A HA 0.616 4.934 4.320 -0.003 0.000 0.290 466 A C 0.130 177.712 177.584 -0.002 0.000 1.206 466 A CA -0.392 51.653 52.037 0.014 0.000 0.850 466 A CB 0.766 19.898 19.000 0.220 0.000 1.118 466 A HN 1.461 nan 8.150 nan 0.000 0.523 467 V N 3.624 123.534 119.914 -0.007 0.000 2.217 467 V HA 0.095 4.213 4.120 -0.003 0.000 0.264 467 V C -0.667 175.481 176.094 0.090 0.000 1.107 467 V CA -0.464 61.754 62.300 -0.137 0.000 0.913 467 V CB -0.229 31.518 31.823 -0.126 0.000 1.153 467 V HN 0.879 nan 8.190 nan 0.000 0.469 468 W N 7.899 129.177 121.300 -0.037 0.000 2.247 468 W HA 0.442 5.100 4.660 -0.003 0.000 0.394 468 W C -2.492 174.097 176.519 0.117 0.000 0.939 468 W CA -3.237 54.169 57.345 0.102 0.000 1.548 468 W CB 0.228 29.799 29.460 0.185 0.000 1.610 468 W HN 0.360 nan 8.180 nan 0.000 0.336 469 P HA 0.010 nan 4.420 nan 0.000 0.268 469 P C 0.383 177.619 177.300 -0.106 0.000 1.205 469 P CA 0.289 63.427 63.100 0.064 0.000 0.771 469 P CB 1.700 33.429 31.700 0.048 0.000 0.858 470 V N 2.249 122.047 119.914 -0.193 0.000 3.134 470 V HA 0.131 4.250 4.120 -0.003 0.000 0.222 470 V C 1.815 177.738 176.094 -0.285 0.000 1.247 470 V CA 1.479 63.596 62.300 -0.304 0.000 1.281 470 V CB -0.932 30.566 31.823 -0.542 0.000 1.169 470 V HN 0.513 nan 8.190 nan 0.000 0.512 471 A N -0.195 122.467 122.820 -0.263 0.000 2.014 471 A HA 0.100 4.418 4.320 -0.003 0.000 0.210 471 A C 1.821 179.309 177.584 -0.160 0.000 1.188 471 A CA 0.295 52.202 52.037 -0.217 0.000 0.731 471 A CB -0.199 18.671 19.000 -0.217 0.000 0.858 471 A HN 0.406 nan 8.150 nan 0.000 0.464 472 R N 0.452 120.874 120.500 -0.131 0.000 2.526 472 R HA 0.038 4.377 4.340 -0.003 0.000 0.223 472 R C 0.937 177.204 176.300 -0.056 0.000 1.250 472 R CA 0.227 56.287 56.100 -0.066 0.000 1.227 472 R CB -0.217 30.085 30.300 0.002 0.000 1.109 472 R HN 0.637 nan 8.270 nan 0.000 0.499 473 Q N -0.417 119.322 119.800 -0.102 0.000 2.396 473 Q HA 0.138 4.476 4.340 -0.003 0.000 0.209 473 Q C 0.774 176.728 176.000 -0.076 0.000 0.906 473 Q CA 0.369 56.112 55.803 -0.099 0.000 0.927 473 Q CB 0.895 29.529 28.738 -0.174 0.000 1.069 473 Q HN 0.482 nan 8.270 nan 0.000 0.523 474 G N 1.038 109.788 108.800 -0.083 0.000 2.660 474 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.247 474 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.247 474 G C 0.156 175.005 174.900 -0.085 0.000 1.328 474 G CA 0.018 45.078 45.100 -0.066 0.000 0.884 474 G HN 0.245 nan 8.290 nan 0.000 0.531 475 Q N -1.087 118.676 119.800 -0.061 0.000 2.265 475 Q HA -0.235 4.103 4.340 -0.003 0.000 0.219 475 Q C 1.170 177.102 176.000 -0.113 0.000 1.031 475 Q CA 2.599 58.364 55.803 -0.064 0.000 0.949 475 Q CB -0.462 28.262 28.738 -0.024 0.000 1.022 475 Q HN 0.763 nan 8.270 nan 0.000 0.419 476 T N 1.665 116.140 114.554 -0.131 0.000 2.801 476 T HA 0.364 4.712 4.350 -0.003 0.000 0.306 476 T C -0.715 173.794 174.700 -0.318 0.000 1.020 476 T CA -0.458 61.480 62.100 -0.270 0.000 0.948 476 T CB 0.797 69.539 68.868 -0.211 0.000 0.962 476 T HN 0.153 nan 8.240 nan 0.000 0.465 477 R N 3.060 123.335 120.500 -0.375 0.000 2.870 477 R HA 0.250 4.588 4.340 -0.003 0.000 0.254 477 R C 1.235 177.297 176.300 -0.395 0.000 1.392 477 R CA -0.353 55.546 56.100 -0.336 0.000 1.322 477 R CB 0.490 30.627 30.300 -0.272 0.000 1.205 477 R HN 0.528 nan 8.270 nan 0.000 0.597 478 R N 0.375 120.623 120.500 -0.419 0.000 2.193 478 R HA -0.108 4.231 4.340 -0.003 0.000 0.229 478 R C 0.666 176.857 176.300 -0.183 0.000 1.110 478 R CA 1.398 57.253 56.100 -0.408 0.000 0.988 478 R CB 0.213 30.256 30.300 -0.428 0.000 0.871 478 R HN 0.577 nan 8.270 nan 0.000 0.458 479 Y N -0.613 119.505 120.300 -0.303 0.000 2.555 479 Y HA -0.003 4.545 4.550 -0.003 0.000 0.259 479 Y C 1.950 177.395 175.900 -0.757 0.000 1.179 479 Y CA -0.772 57.003 58.100 -0.541 0.000 1.230 479 Y CB 0.516 38.604 38.460 -0.620 0.000 1.146 479 Y HN 0.039 nan 8.280 nan 0.000 0.526 480 Q N 1.862 121.483 119.800 -0.298 0.000 2.142 480 Q HA -0.301 4.037 4.340 -0.003 0.000 0.213 480 Q C 1.752 177.609 176.000 -0.239 0.000 1.004 480 Q CA 2.921 58.566 55.803 -0.264 0.000 0.883 480 Q CB -1.030 27.595 28.738 -0.189 0.000 0.939 480 Q HN 0.653 nan 8.270 nan 0.000 0.413 481 F N -0.569 119.350 119.950 -0.052 0.000 2.176 481 F HA -0.232 4.294 4.527 -0.003 0.000 0.301 481 F C 1.955 177.809 175.800 0.091 0.000 1.071 481 F CA 1.279 59.290 58.000 0.018 0.000 1.289 481 F CB -1.213 37.796 39.000 0.016 0.000 1.028 481 F HN 0.155 nan 8.300 nan 0.000 0.494 482 A N 1.344 123.776 122.820 -0.647 0.000 1.978 482 A HA -0.239 4.079 4.320 -0.003 0.000 0.220 482 A C 1.961 179.560 177.584 0.026 0.000 1.170 482 A CA 1.825 53.636 52.037 -0.378 0.000 0.636 482 A CB -1.010 17.528 19.000 -0.769 0.000 0.810 482 A HN 0.602 nan 8.150 nan 0.000 0.448 483 N N -2.167 116.505 118.700 -0.047 0.000 2.585 483 N HA -0.122 4.616 4.740 -0.003 0.000 0.188 483 N C 1.050 176.665 175.510 0.175 0.000 1.102 483 N CA 1.463 54.535 53.050 0.036 0.000 0.920 483 N CB -0.192 38.265 38.487 -0.049 0.000 0.963 483 N HN 0.810 nan 8.380 nan 0.000 0.447 484 Y N 0.941 121.301 120.300 0.100 0.000 2.652 484 Y HA 0.203 4.751 4.550 -0.003 0.000 0.275 484 Y C 0.077 176.061 175.900 0.141 0.000 1.133 484 Y CA -0.060 58.102 58.100 0.104 0.000 1.246 484 Y CB 0.652 39.166 38.460 0.089 0.000 1.334 484 Y HN -0.110 nan 8.280 nan 0.000 0.493 485 R N 0.045 120.633 120.500 0.147 0.000 2.634 485 R HA 0.501 4.840 4.340 -0.003 0.000 0.263 485 R C -1.860 174.676 176.300 0.394 0.000 1.060 485 R CA -0.532 55.607 56.100 0.065 0.000 0.898 485 R CB 1.368 31.576 30.300 -0.154 0.000 1.253 485 R HN 0.211 nan 8.270 nan 0.000 0.461 486 F N -1.643 118.365 119.950 0.097 0.000 2.807 486 F HA 0.677 5.202 4.527 -0.003 0.000 0.316 486 F C -1.948 173.875 175.800 0.039 0.000 1.162 486 F CA -0.807 57.282 58.000 0.149 0.000 0.910 486 F CB 2.023 41.130 39.000 0.179 0.000 1.314 486 F HN 0.444 nan 8.300 nan 0.000 0.454 487 T N 3.186 117.798 114.554 0.096 0.000 3.066 487 T HA 0.472 4.820 4.350 -0.003 0.000 0.318 487 T C -1.675 173.095 174.700 0.117 0.000 0.979 487 T CA -0.284 61.775 62.100 -0.068 0.000 1.025 487 T CB 1.064 69.874 68.868 -0.097 0.000 1.002 487 T HN 0.787 nan 8.240 nan 0.000 0.453 488 L N 5.194 126.454 121.223 0.062 0.000 2.276 488 L HA 0.776 5.114 4.340 -0.003 0.000 0.286 488 L C -0.781 176.069 176.870 -0.033 0.000 1.061 488 L CA -0.201 54.628 54.840 -0.018 0.000 0.807 488 L CB 0.889 42.849 42.059 -0.164 0.000 1.177 488 L HN 0.415 nan 8.230 nan 0.000 0.429 489 V N 4.401 124.314 119.914 -0.001 0.000 2.769 489 V HA 0.980 5.098 4.120 -0.003 0.000 0.312 489 V C -0.278 175.784 176.094 -0.052 0.000 1.061 489 V CA -0.203 62.072 62.300 -0.042 0.000 0.931 489 V CB 1.528 33.382 31.823 0.051 0.000 1.010 489 V HN 1.041 nan 8.190 nan 0.000 0.433 490 A N 2.177 124.925 122.820 -0.121 0.000 2.577 490 A HA 0.752 5.070 4.320 -0.003 0.000 0.297 490 A C -0.601 176.959 177.584 -0.041 0.000 1.060 490 A CA -0.520 51.491 52.037 -0.044 0.000 0.697 490 A CB 1.827 20.826 19.000 -0.002 0.000 1.281 490 A HN 0.631 nan 8.150 nan 0.000 0.402 491 T N 1.535 116.130 114.554 0.068 0.000 2.875 491 T HA 0.631 4.979 4.350 -0.003 0.000 0.284 491 T C -0.179 174.608 174.700 0.146 0.000 0.995 491 T CA -0.059 62.118 62.100 0.129 0.000 1.060 491 T CB 1.044 70.008 68.868 0.160 0.000 0.967 491 T HN 1.715 nan 8.240 nan 0.000 0.476 492 V N 0.580 120.600 119.914 0.177 0.000 2.733 492 V HA 0.810 4.928 4.120 -0.003 0.000 0.306 492 V C -0.283 175.932 176.094 0.202 0.000 1.084 492 V CA -1.087 61.317 62.300 0.175 0.000 0.905 492 V CB 1.532 33.449 31.823 0.156 0.000 1.010 492 V HN 0.921 nan 8.190 nan 0.000 0.424 493 T N 2.607 117.245 114.554 0.140 0.000 2.794 493 T HA 0.785 5.134 4.350 -0.003 0.000 0.280 493 T C -0.264 174.475 174.700 0.065 0.000 0.987 493 T CA -0.404 61.781 62.100 0.142 0.000 0.993 493 T CB 1.388 70.332 68.868 0.127 0.000 0.939 493 T HN 0.660 nan 8.240 nan 0.000 0.449 494 I N 3.214 123.782 120.570 -0.004 0.000 2.325 494 I HA 0.222 4.390 4.170 -0.003 0.000 0.291 494 I C 0.465 176.565 176.117 -0.028 0.000 1.019 494 I CA -0.575 60.595 61.300 -0.218 0.000 1.302 494 I CB 1.055 38.636 38.000 -0.698 0.000 1.401 494 I HN 0.692 nan 8.210 nan 0.000 0.485 495 D N 4.473 124.893 120.400 0.035 0.000 2.290 495 D HA 0.062 4.700 4.640 -0.003 0.000 0.224 495 D C 0.122 176.542 176.300 0.199 0.000 0.967 495 D CA 1.005 55.136 54.000 0.218 0.000 0.893 495 D CB 0.309 41.190 40.800 0.135 0.000 1.037 495 D HN 0.543 nan 8.370 nan 0.000 0.477 496 E N -0.018 120.242 120.200 0.100 0.000 2.314 496 E HA 0.397 4.745 4.350 -0.003 0.000 0.272 496 E C -0.760 175.911 176.600 0.119 0.000 0.884 496 E CA -0.585 55.883 56.400 0.114 0.000 0.753 496 E CB 2.801 32.569 29.700 0.113 0.000 1.213 496 E HN -0.084 nan 8.360 nan 0.000 0.432 497 L N 4.646 125.959 121.223 0.150 0.000 2.559 497 L HA 0.120 4.458 4.340 -0.003 0.000 0.274 497 L C -1.662 175.322 176.870 0.189 0.000 1.205 497 L CA -1.196 53.769 54.840 0.208 0.000 0.907 497 L CB -0.262 41.891 42.059 0.157 0.000 1.153 497 L HN 0.323 nan 8.230 nan 0.000 0.490 498 P HA -0.048 nan 4.420 nan 0.000 0.270 498 P C 0.177 177.548 177.300 0.117 0.000 1.227 498 P CA -0.328 62.891 63.100 0.197 0.000 0.788 498 P CB 0.842 32.676 31.700 0.223 0.000 0.926 499 K N 0.386 120.832 120.400 0.075 0.000 2.057 499 K HA -0.085 4.233 4.320 -0.003 0.000 0.206 499 K C 1.462 178.086 176.600 0.041 0.000 1.050 499 K CA 2.083 58.399 56.287 0.049 0.000 0.935 499 K CB -0.447 32.072 32.500 0.032 0.000 0.715 499 K HN 0.714 nan 8.250 nan 0.000 0.439 500 G N -1.135 107.685 108.800 0.033 0.000 2.610 500 G HA2 0.123 4.081 3.960 -0.003 0.000 0.171 500 G HA3 0.123 4.081 3.960 -0.003 0.000 0.171 500 G C -0.292 174.621 174.900 0.022 0.000 1.281 500 G CA -0.134 44.981 45.100 0.025 0.000 0.691 500 G HN 0.244 nan 8.290 nan 0.000 0.691 501 T N 0.219 114.761 114.554 -0.020 0.000 2.903 501 T HA 0.711 5.059 4.350 -0.003 0.000 0.299 501 T C -1.424 173.179 174.700 -0.162 0.000 1.093 501 T CA -0.269 61.785 62.100 -0.077 0.000 1.002 501 T CB 2.043 70.875 68.868 -0.059 0.000 1.127 501 T HN 0.281 nan 8.240 nan 0.000 0.488 502 S N 2.728 118.208 115.700 -0.367 0.000 2.626 502 S HA 0.540 5.008 4.470 -0.003 0.000 0.275 502 S C -2.781 171.440 174.600 -0.633 0.000 1.175 502 S CA -1.046 56.905 58.200 -0.416 0.000 0.982 502 S CB 1.437 64.448 63.200 -0.315 0.000 1.093 502 S HN 0.448 nan 8.310 nan 0.000 0.472 503 P HA 0.233 nan 4.420 nan 0.000 0.271 503 P C -0.031 177.308 177.300 0.065 0.000 1.244 503 P CA -0.338 62.694 63.100 -0.114 0.000 0.793 503 P CB 0.844 32.455 31.700 -0.148 0.000 0.984 504 L N 0.514 121.940 121.223 0.338 0.000 3.358 504 L HA 0.492 4.830 4.340 -0.003 0.000 0.169 504 L C -0.749 176.223 176.870 0.170 0.000 1.158 504 L CA 0.485 55.526 54.840 0.335 0.000 0.861 504 L CB -0.344 41.962 42.059 0.411 0.000 1.597 504 L HN 0.212 nan 8.230 nan 0.000 0.580 505 L N 0.944 122.149 121.223 -0.030 0.000 2.376 505 L HA 0.856 5.194 4.340 -0.003 0.000 0.275 505 L C -0.453 176.079 176.870 -0.562 0.000 0.987 505 L CA 0.559 55.189 54.840 -0.350 0.000 0.828 505 L CB 1.148 43.120 42.059 -0.144 0.000 1.249 505 L HN 0.538 nan 8.230 nan 0.000 0.409 506 G N 2.926 111.133 108.800 -0.989 0.000 2.341 506 G HA2 0.627 4.585 3.960 -0.003 0.000 0.299 506 G HA3 0.627 4.585 3.960 -0.003 0.000 0.299 506 G C -2.098 172.767 174.900 -0.059 0.000 1.274 506 G CA -0.134 44.709 45.100 -0.429 0.000 0.853 506 G HN 0.869 nan 8.290 nan 0.000 0.493 507 A N -0.570 122.436 122.820 0.310 0.000 2.332 507 A HA 0.842 5.160 4.320 -0.003 0.000 0.300 507 A C 0.321 178.035 177.584 0.218 0.000 1.153 507 A CA 0.289 52.513 52.037 0.311 0.000 0.764 507 A CB 1.056 20.200 19.000 0.241 0.000 1.174 507 A HN 1.952 nan 8.150 nan 0.000 0.467 508 G N 1.303 110.182 108.800 0.131 0.000 2.400 508 G HA2 0.554 4.513 3.960 -0.003 0.000 0.301 508 G HA3 0.554 4.513 3.960 -0.003 0.000 0.301 508 G C -0.239 174.536 174.900 -0.208 0.000 1.154 508 G CA -0.465 44.606 45.100 -0.048 0.000 0.852 508 G HN 0.688 nan 8.290 nan 0.000 0.511 509 L N 0.113 121.240 121.223 -0.160 0.000 2.397 509 L HA 0.565 4.903 4.340 -0.003 0.000 0.266 509 L C 0.411 177.175 176.870 -0.177 0.000 1.040 509 L CA -0.957 53.787 54.840 -0.160 0.000 0.800 509 L CB 1.200 43.203 42.059 -0.094 0.000 1.324 509 L HN 0.336 nan 8.230 nan 0.000 0.469 510 E N -0.392 119.720 120.200 -0.146 0.000 2.235 510 E HA 0.566 4.915 4.350 -0.003 0.000 0.265 510 E C 0.017 176.561 176.600 -0.094 0.000 0.940 510 E CA 0.330 56.652 56.400 -0.130 0.000 0.819 510 E CB 1.921 31.542 29.700 -0.132 0.000 1.206 510 E HN 0.724 nan 8.360 nan 0.000 0.409 511 G N 2.536 111.289 108.800 -0.079 0.000 2.936 511 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.237 511 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.237 511 G C -2.265 172.604 174.900 -0.052 0.000 1.403 511 G CA -0.548 44.516 45.100 -0.060 0.000 1.011 511 G HN 0.490 nan 8.290 nan 0.000 0.568 512 P HA 0.569 nan 4.420 nan 0.000 0.288 512 P C 0.908 178.183 177.300 -0.041 0.000 1.267 512 P CA 1.373 64.450 63.100 -0.038 0.000 0.815 512 P CB 0.909 32.590 31.700 -0.032 0.000 0.989 513 G N 2.067 110.845 108.800 -0.037 0.000 2.583 513 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.292 513 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.292 513 G C -0.415 174.455 174.900 -0.049 0.000 1.203 513 G CA 0.485 45.562 45.100 -0.039 0.000 0.987 513 G HN 0.635 nan 8.290 nan 0.000 0.554 514 D N 0.518 120.885 120.400 -0.055 0.000 3.060 514 D HA 0.585 5.223 4.640 -0.003 0.000 0.326 514 D C 0.591 176.848 176.300 -0.072 0.000 1.253 514 D CA 0.668 54.625 54.000 -0.071 0.000 0.737 514 D CB 0.077 40.831 40.800 -0.076 0.000 1.260 514 D HN 0.876 nan 8.370 nan 0.000 0.542 515 A N 0.998 123.781 122.820 -0.062 0.000 2.351 515 A HA 0.591 4.910 4.320 -0.003 0.000 0.257 515 A C 0.245 177.805 177.584 -0.040 0.000 1.087 515 A CA -0.003 52.007 52.037 -0.045 0.000 0.798 515 A CB 0.794 19.772 19.000 -0.036 0.000 1.033 515 A HN 0.179 nan 8.150 nan 0.000 0.488 516 K N 0.804 121.200 120.400 -0.007 0.000 2.375 516 K HA 0.436 4.755 4.320 -0.003 0.000 0.249 516 K C 0.526 177.160 176.600 0.057 0.000 0.942 516 K CA -0.692 55.618 56.287 0.039 0.000 0.806 516 K CB 1.916 34.467 32.500 0.085 0.000 1.227 516 K HN 0.547 nan 8.250 nan 0.000 0.430 517 L N 2.559 123.833 121.223 0.084 0.000 2.022 517 L HA 0.217 4.555 4.340 -0.003 0.000 0.204 517 L C -0.225 176.722 176.870 0.129 0.000 1.076 517 L CA 1.497 56.399 54.840 0.104 0.000 0.749 517 L CB 0.178 42.315 42.059 0.130 0.000 0.903 517 L HN 0.552 nan 8.230 nan 0.000 0.439 518 L N -1.045 120.278 121.223 0.166 0.000 2.376 518 L HA 0.826 5.164 4.340 -0.003 0.000 0.258 518 L C -0.651 176.284 176.870 0.109 0.000 1.013 518 L CA 0.264 55.174 54.840 0.117 0.000 0.822 518 L CB 1.896 44.050 42.059 0.157 0.000 1.388 518 L HN 0.214 nan 8.230 nan 0.000 0.413 519 G N 2.095 110.885 108.800 -0.017 0.000 2.387 519 G HA2 0.502 4.460 3.960 -0.003 0.000 0.294 519 G HA3 0.502 4.460 3.960 -0.003 0.000 0.294 519 G C -2.704 172.154 174.900 -0.070 0.000 1.509 519 G CA -0.561 44.558 45.100 0.032 0.000 0.806 519 G HN 0.832 nan 8.290 nan 0.000 0.546 520 L N 1.268 122.501 121.223 0.017 0.000 2.485 520 L HA 0.716 5.054 4.340 -0.003 0.000 0.260 520 L C 0.124 177.091 176.870 0.162 0.000 0.998 520 L CA -0.281 54.577 54.840 0.029 0.000 0.883 520 L CB 1.253 43.272 42.059 -0.066 0.000 1.196 520 L HN 0.556 nan 8.230 nan 0.000 0.443 521 S N 2.499 118.289 115.700 0.150 0.000 2.671 521 S HA 0.713 5.181 4.470 -0.003 0.000 0.272 521 S C -1.100 173.641 174.600 0.235 0.000 1.174 521 S CA -0.045 58.211 58.200 0.094 0.000 1.004 521 S CB 0.788 63.979 63.200 -0.016 0.000 1.077 521 S HN 0.570 nan 8.310 nan 0.000 0.553 522 Y N -0.622 119.762 120.300 0.140 0.000 2.534 522 Y HA 0.705 5.253 4.550 -0.003 0.000 0.345 522 Y C -1.065 174.909 175.900 0.124 0.000 1.031 522 Y CA -1.650 56.523 58.100 0.120 0.000 1.022 522 Y CB 0.455 38.839 38.460 -0.126 0.000 1.292 522 Y HN 0.634 nan 8.280 nan 0.000 0.459 523 D N 0.454 121.067 120.400 0.354 0.000 2.384 523 D HA 0.270 4.908 4.640 -0.003 0.000 0.250 523 D C 0.221 176.698 176.300 0.294 0.000 1.029 523 D CA -1.103 53.037 54.000 0.233 0.000 0.990 523 D CB 1.532 42.410 40.800 0.130 0.000 1.175 523 D HN 0.720 nan 8.370 nan 0.000 0.532 524 K N -0.455 120.045 120.400 0.167 0.000 2.555 524 K HA 0.037 4.355 4.320 -0.003 0.000 0.193 524 K C 0.224 176.839 176.600 0.024 0.000 1.032 524 K CA 0.220 56.586 56.287 0.130 0.000 1.004 524 K CB -0.314 32.236 32.500 0.083 0.000 0.804 524 K HN 0.219 nan 8.250 nan 0.000 0.496 525 N N 1.622 120.302 118.700 -0.033 0.000 2.270 525 N HA 0.081 4.819 4.740 -0.003 0.000 0.198 525 N C -0.657 174.633 175.510 -0.367 0.000 1.117 525 N CA -0.012 52.949 53.050 -0.148 0.000 0.845 525 N CB 0.322 38.746 38.487 -0.104 0.000 0.980 525 N HN 0.194 nan 8.380 nan 0.000 0.486 526 R N 0.720 120.853 120.500 -0.610 0.000 3.332 526 R HA -0.152 4.186 4.340 -0.003 0.000 0.263 526 R C -0.643 174.836 176.300 -1.369 0.000 1.053 526 R CA 0.641 55.748 56.100 -1.656 0.000 0.705 526 R CB -1.682 27.778 30.300 -1.401 0.000 1.166 526 R HN 0.399 nan 8.270 nan 0.000 0.427 527 Q N -0.824 118.631 119.800 -0.575 0.000 2.458 527 Q HA 0.393 4.731 4.340 -0.003 0.000 0.282 527 Q C -0.591 175.446 176.000 0.062 0.000 1.106 527 Q CA -0.853 54.784 55.803 -0.276 0.000 0.814 527 Q CB 1.458 30.136 28.738 -0.099 0.000 1.425 527 Q HN 0.186 nan 8.270 nan 0.000 0.437 528 W N 0.982 122.441 121.300 0.264 0.000 2.365 528 W HA 0.368 5.027 4.660 -0.003 0.000 0.316 528 W C 0.351 176.954 176.519 0.141 0.000 1.164 528 W CA -0.640 56.841 57.345 0.228 0.000 1.204 528 W CB 0.978 30.522 29.460 0.140 0.000 1.213 528 W HN 0.113 nan 8.180 nan 0.000 0.539 529 R N 3.961 124.722 120.500 0.435 0.000 2.423 529 R HA 0.229 4.567 4.340 -0.003 0.000 0.293 529 R C -2.649 173.728 176.300 0.128 0.000 1.196 529 R CA -1.730 54.505 56.100 0.226 0.000 1.262 529 R CB 0.603 31.002 30.300 0.164 0.000 1.116 529 R HN 0.154 nan 8.270 nan 0.000 0.566 530 P HA 0.185 nan 4.420 nan 0.000 0.287 530 P C -0.315 176.798 177.300 -0.313 0.000 1.307 530 P CA -0.240 62.749 63.100 -0.184 0.000 0.777 530 P CB 0.735 32.374 31.700 -0.101 0.000 0.883 531 L N 4.504 125.525 121.223 -0.337 0.000 2.276 531 L HA 0.387 4.725 4.340 -0.003 0.000 0.286 531 L C -0.027 176.593 176.870 -0.417 0.000 1.061 531 L CA -0.725 53.982 54.840 -0.222 0.000 0.807 531 L CB 0.021 42.041 42.059 -0.065 0.000 1.177 531 L HN 0.343 nan 8.230 nan 0.000 0.429 532 Y N 2.485 122.810 120.300 0.042 0.000 2.836 532 Y HA 0.518 5.066 4.550 -0.003 0.000 0.359 532 Y C 1.079 176.997 175.900 0.031 0.000 1.060 532 Y CA 0.049 58.168 58.100 0.032 0.000 1.161 532 Y CB 1.010 39.478 38.460 0.014 0.000 1.225 532 Y HN 0.983 nan 8.280 nan 0.000 0.621 533 G N 1.487 110.359 108.800 0.121 0.000 2.509 533 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.256 533 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.256 533 G C 0.914 175.850 174.900 0.059 0.000 1.152 533 G CA 0.004 45.155 45.100 0.085 0.000 0.951 533 G HN 0.769 nan 8.290 nan 0.000 0.559 534 A N 0.535 123.384 122.820 0.049 0.000 2.251 534 A HA 0.749 5.067 4.320 -0.003 0.000 0.209 534 A C 1.558 179.166 177.584 0.041 0.000 1.187 534 A CA 1.676 53.733 52.037 0.033 0.000 0.823 534 A CB -0.672 18.340 19.000 0.020 0.000 0.846 534 A HN 2.410 nan 8.150 nan 0.000 0.486 535 A N 1.634 124.493 122.820 0.065 0.000 2.445 535 A HA 0.506 4.824 4.320 -0.003 0.000 0.242 535 A C -2.049 175.580 177.584 0.075 0.000 1.075 535 A CA -1.063 51.018 52.037 0.073 0.000 0.777 535 A CB -0.343 18.718 19.000 0.102 0.000 1.013 535 A HN 0.302 nan 8.150 nan 0.000 0.493 536 P HA 0.219 nan 4.420 nan 0.000 0.267 536 P C -0.451 176.899 177.300 0.082 0.000 1.209 536 P CA 0.274 63.408 63.100 0.057 0.000 0.763 536 P CB 0.696 32.423 31.700 0.045 0.000 0.816 537 A N 3.530 126.391 122.820 0.068 0.000 2.807 537 A HA 0.360 4.678 4.320 -0.003 0.000 0.307 537 A C 0.688 178.323 177.584 0.085 0.000 1.532 537 A CA -0.370 51.715 52.037 0.079 0.000 1.215 537 A CB -0.779 18.245 19.000 0.040 0.000 1.127 537 A HN 0.529 nan 8.150 nan 0.000 0.543 538 S N 2.848 118.608 115.700 0.099 0.000 2.548 538 S HA 0.483 4.951 4.470 -0.003 0.000 0.277 538 S C -2.538 172.121 174.600 0.098 0.000 1.315 538 S CA -1.207 57.043 58.200 0.083 0.000 1.050 538 S CB 0.283 63.524 63.200 0.069 0.000 0.918 538 S HN 0.488 nan 8.310 nan 0.000 0.497 539 P HA 0.344 nan 4.420 nan 0.000 0.268 539 P C -0.129 177.230 177.300 0.098 0.000 1.208 539 P CA 0.074 63.229 63.100 0.092 0.000 0.777 539 P CB 0.505 32.237 31.700 0.054 0.000 0.875 540 T N -0.119 114.512 114.554 0.128 0.000 2.907 540 T HA 0.534 4.882 4.350 -0.003 0.000 0.344 540 T C -0.429 174.381 174.700 0.185 0.000 1.675 540 T CA 0.467 62.648 62.100 0.135 0.000 1.076 540 T CB 0.309 69.266 68.868 0.148 0.000 1.483 540 T HN 0.815 nan 8.240 nan 0.000 0.487 541 G N 1.823 110.711 108.800 0.146 0.000 2.894 541 G HA2 0.138 4.096 3.960 -0.003 0.000 0.247 541 G HA3 0.138 4.096 3.960 -0.003 0.000 0.247 541 G C -0.161 174.752 174.900 0.022 0.000 1.442 541 G CA 0.230 45.444 45.100 0.189 0.000 0.897 541 G HN 1.809 nan 8.290 nan 0.000 0.550 542 S N 0.372 116.065 115.700 -0.012 0.000 2.673 542 S HA 0.547 5.015 4.470 -0.003 0.000 0.256 542 S C 0.091 174.572 174.600 -0.198 0.000 1.141 542 S CA 0.230 58.274 58.200 -0.260 0.000 1.109 542 S CB -0.180 62.908 63.200 -0.186 0.000 1.101 542 S HN 1.407 nan 8.310 nan 0.000 0.471 543 W N 2.797 123.810 121.300 -0.479 0.000 1.966 543 W HA 0.719 5.378 4.660 -0.003 0.000 0.367 543 W C -0.407 176.031 176.519 -0.135 0.000 1.451 543 W CA -0.536 56.553 57.345 -0.426 0.000 1.538 543 W CB -0.111 28.757 29.460 -0.985 0.000 1.251 543 W HN 0.520 nan 8.180 nan 0.000 0.671 544 E N 0.262 120.786 120.200 0.540 0.000 2.331 544 E HA 0.296 4.644 4.350 -0.003 0.000 0.275 544 E C -1.112 175.753 176.600 0.442 0.000 0.895 544 E CA -0.999 55.603 56.400 0.338 0.000 0.753 544 E CB 2.614 32.433 29.700 0.197 0.000 1.216 544 E HN 0.280 nan 8.360 nan 0.000 0.434 545 L N 4.129 125.474 121.223 0.204 0.000 2.615 545 L HA 0.036 4.375 4.340 -0.003 0.000 0.271 545 L C 0.074 176.717 176.870 -0.379 0.000 1.183 545 L CA 1.030 55.781 54.840 -0.148 0.000 0.933 545 L CB -0.694 41.131 42.059 -0.390 0.000 1.199 545 L HN 0.830 nan 8.230 nan 0.000 0.487 546 H N -0.167 118.995 119.070 0.154 0.000 3.628 546 H HA -0.167 4.387 4.556 -0.003 0.000 0.173 546 H C 0.437 175.807 175.328 0.070 0.000 0.941 546 H CA 0.701 56.803 56.048 0.090 0.000 1.224 546 H CB -0.925 28.872 29.762 0.059 0.000 0.992 546 H HN 0.549 nan 8.280 nan 0.000 0.383 547 K N 2.212 122.704 120.400 0.152 0.000 2.218 547 K HA 0.520 4.838 4.320 -0.003 0.000 0.276 547 K C 0.406 176.921 176.600 -0.142 0.000 1.022 547 K CA 0.351 56.610 56.287 -0.047 0.000 0.946 547 K CB 0.561 32.954 32.500 -0.179 0.000 1.000 547 K HN 0.296 nan 8.250 nan 0.000 0.468 548 K N 3.351 123.656 120.400 -0.158 0.000 2.412 548 K HA 0.097 4.415 4.320 -0.003 0.000 0.281 548 K C -1.243 175.244 176.600 -0.188 0.000 1.027 548 K CA 0.622 56.867 56.287 -0.071 0.000 0.989 548 K CB -0.156 32.341 32.500 -0.006 0.000 0.935 548 K HN 0.604 nan 8.250 nan 0.000 0.475 549 Y N 0.819 121.236 120.300 0.195 0.000 2.332 549 Y HA 0.233 4.781 4.550 -0.003 0.000 0.325 549 Y C 0.038 176.063 175.900 0.208 0.000 1.054 549 Y CA -0.917 57.319 58.100 0.226 0.000 1.119 549 Y CB 1.991 40.603 38.460 0.253 0.000 1.168 549 Y HN 0.903 nan 8.280 nan 0.000 0.439 550 H N 2.361 121.624 119.070 0.321 0.000 2.652 550 H HA 0.664 5.219 4.556 -0.003 0.000 0.349 550 H C -1.271 174.136 175.328 0.132 0.000 1.099 550 H CA -0.058 56.131 56.048 0.235 0.000 1.417 550 H CB 0.846 30.809 29.762 0.334 0.000 1.457 550 H HN 0.387 nan 8.280 nan 0.000 0.568 551 V N 5.946 125.679 119.914 -0.302 0.000 2.668 551 V HA 0.296 4.414 4.120 -0.003 0.000 0.304 551 V C -0.964 174.975 176.094 -0.259 0.000 1.071 551 V CA -0.826 61.339 62.300 -0.224 0.000 0.894 551 V CB 1.861 33.557 31.823 -0.212 0.000 1.008 551 V HN 0.595 nan 8.190 nan 0.000 0.425 552 V N 6.036 125.896 119.914 -0.090 0.000 2.531 552 V HA 0.554 4.672 4.120 -0.003 0.000 0.301 552 V C -0.592 175.515 176.094 0.022 0.000 1.034 552 V CA -0.480 61.776 62.300 -0.074 0.000 0.865 552 V CB 1.992 33.723 31.823 -0.152 0.000 0.995 552 V HN 0.675 nan 8.190 nan 0.000 0.424 553 L N 4.912 126.103 121.223 -0.054 0.000 2.319 553 L HA 0.667 5.005 4.340 -0.003 0.000 0.281 553 L C 0.058 176.793 176.870 -0.226 0.000 1.005 553 L CA -0.277 54.518 54.840 -0.075 0.000 0.828 553 L CB 2.140 44.164 42.059 -0.058 0.000 1.227 553 L HN 0.794 nan 8.230 nan 0.000 0.415 554 T N 1.366 115.798 114.554 -0.204 0.000 2.812 554 T HA 0.613 4.962 4.350 -0.003 0.000 0.282 554 T C -0.501 173.980 174.700 -0.366 0.000 0.990 554 T CA -0.671 61.238 62.100 -0.318 0.000 0.960 554 T CB 1.811 70.579 68.868 -0.168 0.000 0.948 554 T HN 0.356 nan 8.240 nan 0.000 0.438 555 M N 3.279 122.523 119.600 -0.593 0.000 2.253 555 M HA 0.751 5.229 4.480 -0.003 0.000 0.314 555 M C -1.335 174.803 176.300 -0.270 0.000 1.019 555 M CA -0.548 54.518 55.300 -0.391 0.000 0.932 555 M CB 1.202 33.553 32.600 -0.416 0.000 1.606 555 M HN 1.105 nan 8.290 nan 0.000 0.430 556 A N 3.487 126.191 122.820 -0.195 0.000 2.594 556 A HA 0.602 4.920 4.320 -0.003 0.000 0.295 556 A C -0.439 177.036 177.584 -0.182 0.000 1.071 556 A CA -0.493 51.408 52.037 -0.227 0.000 0.685 556 A CB 0.937 19.819 19.000 -0.197 0.000 1.285 556 A HN 0.889 nan 8.150 nan 0.000 0.405 557 D N 0.907 121.170 120.400 -0.229 0.000 2.733 557 D HA -0.241 4.397 4.640 -0.003 0.000 0.232 557 D C 0.806 177.071 176.300 -0.059 0.000 1.161 557 D CA 1.461 55.391 54.000 -0.116 0.000 0.653 557 D CB -0.643 40.112 40.800 -0.076 0.000 1.052 557 D HN 0.831 nan 8.370 nan 0.000 0.424 558 R N -2.441 118.027 120.500 -0.053 0.000 3.943 558 R HA -0.245 4.093 4.340 -0.003 0.000 0.459 558 R C 0.379 176.671 176.300 -0.013 0.000 0.939 558 R CA 1.630 57.723 56.100 -0.011 0.000 1.515 558 R CB -1.329 28.976 30.300 0.008 0.000 2.164 558 R HN 0.445 nan 8.270 nan 0.000 0.516 559 Q N 0.493 120.270 119.800 -0.038 0.000 2.293 559 Q HA 0.514 4.852 4.340 -0.003 0.000 0.251 559 Q C 0.466 176.445 176.000 -0.035 0.000 0.930 559 Q CA 0.467 56.248 55.803 -0.038 0.000 0.893 559 Q CB 1.809 30.517 28.738 -0.050 0.000 1.215 559 Q HN 0.306 nan 8.270 nan 0.000 0.425 560 G N 0.487 109.284 108.800 -0.005 0.000 2.612 560 G HA2 0.603 4.561 3.960 -0.003 0.000 0.298 560 G HA3 0.603 4.561 3.960 -0.003 0.000 0.298 560 G C -1.205 173.743 174.900 0.079 0.000 1.336 560 G CA -0.356 44.769 45.100 0.041 0.000 0.953 560 G HN 0.450 nan 8.290 nan 0.000 0.482 561 S N -1.124 114.641 115.700 0.108 0.000 2.564 561 S HA 0.704 5.173 4.470 -0.003 0.000 0.274 561 S C -0.614 174.054 174.600 0.113 0.000 1.124 561 S CA -0.530 57.730 58.200 0.101 0.000 0.869 561 S CB 2.084 65.285 63.200 0.002 0.000 1.105 561 S HN 0.618 nan 8.310 nan 0.000 0.472 562 V N 2.186 122.114 119.914 0.024 0.000 2.630 562 V HA 0.571 4.689 4.120 -0.003 0.000 0.305 562 V C -1.548 174.406 176.094 -0.233 0.000 1.046 562 V CA -0.542 61.728 62.300 -0.050 0.000 0.934 562 V CB 1.224 32.980 31.823 -0.112 0.000 1.003 562 V HN 0.865 nan 8.190 nan 0.000 0.451 563 Y N 1.583 121.788 120.300 -0.159 0.000 2.361 563 Y HA 0.615 5.163 4.550 -0.003 0.000 0.337 563 Y C -0.236 175.520 175.900 -0.241 0.000 0.965 563 Y CA -0.769 57.234 58.100 -0.162 0.000 1.091 563 Y CB 2.308 40.709 38.460 -0.099 0.000 1.182 563 Y HN 0.302 nan 8.280 nan 0.000 0.450 564 V N 4.301 124.125 119.914 -0.149 0.000 2.305 564 V HA 0.240 4.358 4.120 -0.003 0.000 0.275 564 V C -0.798 175.271 176.094 -0.042 0.000 1.020 564 V CA -1.077 61.114 62.300 -0.183 0.000 0.811 564 V CB 0.705 32.251 31.823 -0.461 0.000 1.031 564 V HN 0.949 nan 8.190 nan 0.000 0.439 565 D N 4.534 124.942 120.400 0.014 0.000 3.026 565 D HA -0.176 4.462 4.640 -0.003 0.000 0.248 565 D C 1.240 176.923 176.300 -1.028 0.000 1.100 565 D CA 1.091 54.883 54.000 -0.346 0.000 0.855 565 D CB -0.825 39.961 40.800 -0.024 0.000 1.011 565 D HN 1.150 nan 8.370 nan 0.000 0.423 566 G N 0.219 108.583 108.800 -0.727 0.000 2.609 566 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.235 566 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.235 566 G C 0.338 175.230 174.900 -0.013 0.000 1.177 566 G CA 0.533 45.350 45.100 -0.471 0.000 0.707 566 G HN 0.434 nan 8.290 nan 0.000 0.513 567 Q N 2.092 121.830 119.800 -0.104 0.000 2.267 567 Q HA 0.458 4.796 4.340 -0.003 0.000 0.255 567 Q C -2.019 173.887 176.000 -0.156 0.000 0.923 567 Q CA -1.899 53.872 55.803 -0.054 0.000 0.925 567 Q CB 1.664 30.355 28.738 -0.079 0.000 1.195 567 Q HN 0.421 nan 8.270 nan 0.000 0.417 568 P HA 0.180 nan 4.420 nan 0.000 0.274 568 P C -0.306 176.770 177.300 -0.373 0.000 1.246 568 P CA -0.203 62.431 63.100 -0.776 0.000 0.795 568 P CB 1.005 32.257 31.700 -0.746 0.000 1.006 569 L N -0.088 120.943 121.223 -0.319 0.000 2.376 569 L HA 0.563 4.901 4.340 -0.003 0.000 0.267 569 L C 0.833 177.678 176.870 -0.041 0.000 1.035 569 L CA -1.474 53.294 54.840 -0.120 0.000 0.800 569 L CB 0.887 42.899 42.059 -0.078 0.000 1.290 569 L HN 0.350 nan 8.230 nan 0.000 0.462 570 A N 0.342 123.181 122.820 0.031 0.000 2.545 570 A HA 0.412 4.730 4.320 -0.003 0.000 0.253 570 A C 0.954 178.548 177.584 0.017 0.000 1.074 570 A CA 0.727 52.780 52.037 0.027 0.000 0.760 570 A CB -0.661 18.376 19.000 0.062 0.000 1.005 570 A HN 1.114 nan 8.150 nan 0.000 0.506 571 G N 2.339 111.067 108.800 -0.119 0.000 2.165 571 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.226 571 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.226 571 G C 0.246 174.812 174.900 -0.557 0.000 1.035 571 G CA 0.139 45.046 45.100 -0.322 0.000 0.744 571 G HN 1.079 nan 8.290 nan 0.000 0.501 572 S N -0.222 115.295 115.700 -0.305 0.000 2.528 572 S HA 0.546 5.015 4.470 -0.003 0.000 0.277 572 S C 1.316 175.782 174.600 -0.224 0.000 1.297 572 S CA 1.165 59.209 58.200 -0.259 0.000 1.052 572 S CB 1.295 64.369 63.200 -0.209 0.000 0.917 572 S HN 2.076 nan 8.310 nan 0.000 0.492 573 G N 3.208 111.889 108.800 -0.200 0.000 2.143 573 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.175 573 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.175 573 G C -0.254 174.549 174.900 -0.163 0.000 1.004 573 G CA -0.651 44.362 45.100 -0.143 0.000 0.671 573 G HN 0.653 nan 8.290 nan 0.000 0.512 574 N N 0.022 118.578 118.700 -0.240 0.000 2.408 574 N HA 0.551 5.289 4.740 -0.003 0.000 0.260 574 N C -0.017 175.450 175.510 -0.070 0.000 1.242 574 N CA 0.084 53.008 53.050 -0.209 0.000 0.959 574 N CB 0.617 38.854 38.487 -0.416 0.000 1.201 574 N HN 0.107 nan 8.380 nan 0.000 0.511 575 T N 0.105 114.641 114.554 -0.030 0.000 2.875 575 T HA 0.250 4.598 4.350 -0.003 0.000 0.284 575 T C 1.219 175.952 174.700 0.056 0.000 0.995 575 T CA -0.691 61.415 62.100 0.010 0.000 1.060 575 T CB 1.470 70.340 68.868 0.003 0.000 0.967 575 T HN 0.419 nan 8.240 nan 0.000 0.476 576 V N 0.272 120.225 119.914 0.065 0.000 3.604 576 V HA 0.552 4.670 4.120 -0.003 0.000 0.277 576 V C 0.285 176.418 176.094 0.065 0.000 1.399 576 V CA -0.250 62.104 62.300 0.090 0.000 1.034 576 V CB 0.222 32.113 31.823 0.113 0.000 0.824 576 V HN 0.557 nan 8.190 nan 0.000 0.439 577 V N 0.898 120.840 119.914 0.047 0.000 2.851 577 V HA 0.791 4.909 4.120 -0.003 0.000 0.307 577 V C -1.279 174.830 176.094 0.026 0.000 1.129 577 V CA -0.517 61.804 62.300 0.034 0.000 0.932 577 V CB 2.479 34.324 31.823 0.035 0.000 1.024 577 V HN 0.493 nan 8.190 nan 0.000 0.426 578 R N 3.127 123.638 120.500 0.019 0.000 2.664 578 R HA 0.910 5.249 4.340 -0.003 0.000 0.286 578 R C 0.193 176.500 176.300 0.012 0.000 0.967 578 R CA 0.731 56.840 56.100 0.015 0.000 0.933 578 R CB 1.609 31.916 30.300 0.012 0.000 1.146 578 R HN 1.812 nan 8.270 nan 0.000 0.468 579 G N 0.773 109.581 108.800 0.013 0.000 2.781 579 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.683 579 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.683 579 G C 0.077 174.988 174.900 0.019 0.000 1.390 579 G CA -0.367 44.741 45.100 0.013 0.000 0.850 579 G HN 0.735 nan 8.290 nan 0.000 0.557 580 A N -0.077 122.755 122.820 0.020 0.000 2.261 580 A HA 0.504 4.823 4.320 -0.003 0.000 0.208 580 A C 1.366 178.964 177.584 0.023 0.000 1.223 580 A CA 1.763 53.817 52.037 0.027 0.000 0.833 580 A CB -0.513 18.504 19.000 0.028 0.000 0.830 580 A HN 1.563 nan 8.150 nan 0.000 0.483 581 T N 0.707 115.269 114.554 0.013 0.000 2.889 581 T HA 0.442 4.790 4.350 -0.003 0.000 0.291 581 T C 0.047 174.747 174.700 0.000 0.000 0.995 581 T CA -0.331 61.768 62.100 -0.002 0.000 1.092 581 T CB 1.253 70.114 68.868 -0.011 0.000 0.954 581 T HN 0.191 nan 8.240 nan 0.000 0.506 582 L N 5.102 126.313 121.223 -0.020 0.000 2.319 582 L HA 0.278 4.616 4.340 -0.003 0.000 0.280 582 L C -1.398 175.444 176.870 -0.047 0.000 1.099 582 L CA -1.816 53.010 54.840 -0.023 0.000 0.828 582 L CB 0.713 42.740 42.059 -0.053 0.000 1.150 582 L HN 0.466 nan 8.230 nan 0.000 0.442 583 P HA 0.008 nan 4.420 nan 0.000 0.271 583 P C -0.853 176.391 177.300 -0.092 0.000 1.233 583 P CA -0.260 62.812 63.100 -0.047 0.000 0.789 583 P CB 0.877 32.565 31.700 -0.019 0.000 0.951 584 D N 0.440 120.775 120.400 -0.110 0.000 2.863 584 D HA 0.254 4.893 4.640 -0.003 0.000 0.323 584 D C 0.123 176.311 176.300 -0.187 0.000 1.286 584 D CA -0.448 53.463 54.000 -0.149 0.000 0.921 584 D CB -1.038 39.682 40.800 -0.133 0.000 1.024 584 D HN 0.214 nan 8.370 nan 0.000 0.505 585 I N 1.664 122.102 120.570 -0.220 0.000 2.943 585 I HA -0.178 3.990 4.170 -0.003 0.000 0.296 585 I C 1.864 177.763 176.117 -0.363 0.000 1.220 585 I CA 0.271 61.387 61.300 -0.307 0.000 1.409 585 I CB 0.567 38.310 38.000 -0.428 0.000 1.374 585 I HN 0.289 nan 8.210 nan 0.000 0.545 586 S N 6.401 121.873 115.700 -0.381 0.000 2.345 586 S HA -0.104 4.364 4.470 -0.003 0.000 0.220 586 S C 0.635 175.001 174.600 -0.390 0.000 1.031 586 S CA 0.978 58.935 58.200 -0.405 0.000 0.996 586 S CB -0.165 62.736 63.200 -0.498 0.000 0.882 586 S HN 0.851 nan 8.310 nan 0.000 0.445 587 H N -2.015 116.859 119.070 -0.325 0.000 3.365 587 H HA 0.582 5.136 4.556 -0.003 0.000 0.287 587 H C -1.580 173.391 175.328 -0.595 0.000 1.597 587 H CA -1.281 54.533 56.048 -0.390 0.000 1.192 587 H CB 0.067 29.771 29.762 -0.096 0.000 1.829 587 H HN 0.264 nan 8.280 nan 0.000 0.739 588 F N 0.437 120.578 119.950 0.319 0.000 2.561 588 F HA 0.402 4.927 4.527 -0.003 0.000 0.321 588 F C -0.910 175.053 175.800 0.272 0.000 1.065 588 F CA -1.229 56.907 58.000 0.226 0.000 0.934 588 F CB 2.085 41.136 39.000 0.084 0.000 1.215 588 F HN 0.483 nan 8.300 nan 0.000 0.471 589 Y N 0.442 120.951 120.300 0.349 0.000 2.350 589 Y HA 0.799 5.347 4.550 -0.003 0.000 0.338 589 Y C -1.334 174.622 175.900 0.093 0.000 0.961 589 Y CA -1.593 56.585 58.100 0.131 0.000 1.100 589 Y CB 0.818 39.343 38.460 0.108 0.000 1.179 589 Y HN 0.423 nan 8.280 nan 0.000 0.454 590 I N 5.958 126.585 120.570 0.095 0.000 2.359 590 I HA 0.660 4.828 4.170 -0.003 0.000 0.284 590 I C 0.697 176.639 176.117 -0.293 0.000 1.018 590 I CA 0.031 61.331 61.300 -0.001 0.000 1.173 590 I CB 0.972 39.062 38.000 0.150 0.000 1.326 590 I HN 1.151 nan 8.210 nan 0.000 0.462 591 G N 4.858 113.575 108.800 -0.138 0.000 2.545 591 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.240 591 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.240 591 G C 0.192 175.077 174.900 -0.025 0.000 1.172 591 G CA -0.208 44.770 45.100 -0.203 0.000 0.949 591 G HN 0.983 nan 8.290 nan 0.000 0.574 592 G N 1.306 110.045 108.800 -0.102 0.000 4.566 592 G HA2 0.726 4.684 3.960 -0.003 0.000 0.307 592 G HA3 0.726 4.684 3.960 -0.003 0.000 0.307 592 G C -2.426 172.428 174.900 -0.078 0.000 1.383 592 G CA 0.101 45.158 45.100 -0.071 0.000 0.910 592 G HN 0.629 nan 8.290 nan 0.000 0.538 593 P HA 0.590 nan 4.420 nan 0.000 0.278 593 P C -0.612 176.663 177.300 -0.042 0.000 1.238 593 P CA -0.274 62.790 63.100 -0.059 0.000 0.794 593 P CB 1.838 33.496 31.700 -0.071 0.000 0.955 594 R N 0.057 120.542 120.500 -0.024 0.000 2.741 594 R HA 0.619 4.957 4.340 -0.003 0.000 0.276 594 R C 0.043 176.340 176.300 -0.005 0.000 1.028 594 R CA -0.689 55.402 56.100 -0.015 0.000 0.865 594 R CB -0.446 29.834 30.300 -0.033 0.000 1.268 594 R HN 0.366 nan 8.270 nan 0.000 0.475 595 S N -1.637 114.062 115.700 -0.002 0.000 2.874 595 S HA 0.146 4.614 4.470 -0.003 0.000 0.271 595 S C -0.443 174.153 174.600 -0.007 0.000 1.061 595 S CA -0.327 57.872 58.200 -0.002 0.000 1.029 595 S CB -0.141 63.062 63.200 0.005 0.000 0.925 595 S HN 0.643 nan 8.310 nan 0.000 0.459 596 K N 2.421 122.815 120.400 -0.010 0.000 2.292 596 K HA 0.636 4.954 4.320 -0.003 0.000 0.290 596 K C 1.088 177.675 176.600 -0.021 0.000 1.083 596 K CA 0.052 56.330 56.287 -0.016 0.000 0.918 596 K CB 0.511 33.000 32.500 -0.018 0.000 1.089 596 K HN 0.476 nan 8.250 nan 0.000 0.473 597 G N 2.949 111.738 108.800 -0.018 0.000 4.315 597 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.280 597 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.280 597 G C -0.061 174.826 174.900 -0.021 0.000 1.649 597 G CA -0.203 44.884 45.100 -0.020 0.000 1.108 597 G HN 1.000 nan 8.290 nan 0.000 0.667 598 A N 2.710 125.513 122.820 -0.028 0.000 2.327 598 A HA 0.731 5.049 4.320 -0.003 0.000 0.283 598 A C -2.265 175.302 177.584 -0.029 0.000 1.127 598 A CA -0.497 51.522 52.037 -0.030 0.000 0.810 598 A CB 0.804 19.781 19.000 -0.039 0.000 1.066 598 A HN 0.557 nan 8.150 nan 0.000 0.492 599 P HA 0.293 nan 4.420 nan 0.000 0.291 599 P C -0.590 176.697 177.300 -0.022 0.000 1.378 599 P CA -0.011 63.079 63.100 -0.018 0.000 0.853 599 P CB 0.731 32.425 31.700 -0.009 0.000 1.002 600 T N 2.731 117.267 114.554 -0.029 0.000 2.856 600 T HA 0.265 4.614 4.350 -0.003 0.000 0.292 600 T C -0.230 174.465 174.700 -0.009 0.000 0.980 600 T CA 0.131 62.210 62.100 -0.035 0.000 1.091 600 T CB 0.454 69.286 68.868 -0.060 0.000 0.936 600 T HN 0.278 nan 8.240 nan 0.000 0.503 601 D N 1.935 122.338 120.400 0.005 0.000 2.358 601 D HA 0.293 4.931 4.640 -0.003 0.000 0.253 601 D C -0.977 175.364 176.300 0.068 0.000 1.288 601 D CA -0.354 53.668 54.000 0.036 0.000 0.950 601 D CB 1.189 42.011 40.800 0.036 0.000 1.197 601 D HN 0.372 nan 8.370 nan 0.000 0.550 602 S N 2.686 118.445 115.700 0.098 0.000 2.449 602 S HA 0.453 4.922 4.470 -0.003 0.000 0.310 602 S C 0.126 174.855 174.600 0.215 0.000 1.096 602 S CA -0.856 57.451 58.200 0.178 0.000 1.095 602 S CB 1.783 65.084 63.200 0.169 0.000 1.007 602 S HN 0.181 nan 8.310 nan 0.000 0.474 603 R N 2.851 123.481 120.500 0.218 0.000 2.937 603 R HA 0.361 4.699 4.340 -0.003 0.000 0.264 603 R C -0.448 175.914 176.300 0.104 0.000 1.334 603 R CA -0.218 55.973 56.100 0.150 0.000 1.516 603 R CB -0.190 30.178 30.300 0.113 0.000 1.187 603 R HN 0.581 nan 8.270 nan 0.000 0.609 604 V N -1.928 118.087 119.914 0.169 0.000 2.962 604 V HA 0.661 4.779 4.120 -0.003 0.000 0.313 604 V C -0.029 176.139 176.094 0.124 0.000 1.099 604 V CA -0.797 61.578 62.300 0.125 0.000 0.971 604 V CB 2.495 34.417 31.823 0.165 0.000 1.028 604 V HN 0.249 nan 8.190 nan 0.000 0.430 605 T N 2.679 117.264 114.554 0.052 0.000 2.788 605 T HA 0.633 4.981 4.350 -0.003 0.000 0.296 605 T C -0.472 174.252 174.700 0.039 0.000 1.009 605 T CA -0.250 61.821 62.100 -0.048 0.000 0.949 605 T CB 1.033 69.870 68.868 -0.052 0.000 0.946 605 T HN 0.737 nan 8.240 nan 0.000 0.453 606 V N 4.622 124.569 119.914 0.054 0.000 2.384 606 V HA 0.671 4.790 4.120 -0.003 0.000 0.287 606 V C 0.548 176.766 176.094 0.206 0.000 1.020 606 V CA -0.874 61.560 62.300 0.224 0.000 0.850 606 V CB 1.404 33.510 31.823 0.471 0.000 0.987 606 V HN 1.018 nan 8.190 nan 0.000 0.436 607 T N 0.494 115.173 114.554 0.209 0.000 2.930 607 T HA 0.492 4.840 4.350 -0.003 0.000 0.290 607 T C 0.021 174.835 174.700 0.190 0.000 1.052 607 T CA -0.823 61.409 62.100 0.220 0.000 1.017 607 T CB 0.973 69.911 68.868 0.118 0.000 1.137 607 T HN 0.679 nan 8.240 nan 0.000 0.511 608 N N -0.167 118.599 118.700 0.110 0.000 2.652 608 N HA -0.099 4.639 4.740 -0.003 0.000 0.281 608 N C -0.767 174.724 175.510 -0.032 0.000 1.084 608 N CA -0.029 52.999 53.050 -0.038 0.000 0.775 608 N CB -0.839 37.719 38.487 0.119 0.000 0.923 608 N HN 0.528 nan 8.380 nan 0.000 0.558 609 V N 1.872 121.644 119.914 -0.237 0.000 2.385 609 V HA 0.292 4.410 4.120 -0.003 0.000 0.269 609 V C 0.864 176.945 176.094 -0.022 0.000 1.043 609 V CA -0.529 61.654 62.300 -0.195 0.000 0.906 609 V CB 1.231 32.763 31.823 -0.485 0.000 0.995 609 V HN 0.137 nan 8.190 nan 0.000 0.467 610 V N 5.341 125.364 119.914 0.181 0.000 3.211 610 V HA 0.704 4.822 4.120 -0.003 0.000 0.319 610 V C -0.395 175.803 176.094 0.174 0.000 1.096 610 V CA -0.951 61.517 62.300 0.279 0.000 1.029 610 V CB 1.923 33.909 31.823 0.272 0.000 1.137 610 V HN 0.634 nan 8.190 nan 0.000 0.453 611 L N 1.226 122.461 121.223 0.020 0.000 2.676 611 L HA 0.580 4.919 4.340 -0.003 0.000 0.262 611 L C -1.787 174.966 176.870 -0.194 0.000 0.932 611 L CA -0.122 54.688 54.840 -0.050 0.000 0.932 611 L CB 1.452 43.373 42.059 -0.231 0.000 1.355 611 L HN 0.554 nan 8.230 nan 0.000 0.421 612 Y N 2.386 122.662 120.300 -0.041 0.000 2.528 612 Y HA 0.458 5.006 4.550 -0.003 0.000 0.335 612 Y C 1.040 176.911 175.900 -0.048 0.000 1.093 612 Y CA -0.681 57.362 58.100 -0.096 0.000 1.134 612 Y CB 1.278 39.682 38.460 -0.092 0.000 1.253 612 Y HN 0.693 nan 8.280 nan 0.000 0.478 613 N N 1.730 120.356 118.700 -0.124 0.000 2.466 613 N HA 0.124 4.862 4.740 -0.003 0.000 0.251 613 N C -0.675 174.837 175.510 0.005 0.000 1.164 613 N CA -0.328 52.542 53.050 -0.300 0.000 0.888 613 N CB -0.209 37.691 38.487 -0.978 0.000 1.177 613 N HN 0.839 nan 8.380 nan 0.000 0.498 614 R N -2.612 117.936 120.500 0.080 0.000 2.774 614 R HA 0.351 4.689 4.340 -0.003 0.000 0.279 614 R C -1.277 174.988 176.300 -0.059 0.000 1.022 614 R CA -1.001 55.107 56.100 0.013 0.000 0.855 614 R CB 0.616 30.909 30.300 -0.012 0.000 1.279 614 R HN -0.185 nan 8.270 nan 0.000 0.485 615 R N 2.076 122.510 120.500 -0.110 0.000 2.291 615 R HA 0.226 4.564 4.340 -0.003 0.000 0.333 615 R C -0.336 175.856 176.300 -0.181 0.000 1.082 615 R CA -0.165 55.840 56.100 -0.158 0.000 0.948 615 R CB -0.242 29.974 30.300 -0.141 0.000 1.009 615 R HN 0.537 nan 8.270 nan 0.000 0.460 616 L N 3.964 125.032 121.223 -0.258 0.000 2.483 616 L HA -0.067 4.271 4.340 -0.003 0.000 0.276 616 L C 0.954 177.684 176.870 -0.233 0.000 1.213 616 L CA 0.074 54.727 54.840 -0.311 0.000 0.843 616 L CB 0.157 41.951 42.059 -0.441 0.000 1.107 616 L HN 0.654 nan 8.230 nan 0.000 0.487 617 N N -0.469 118.114 118.700 -0.194 0.000 2.458 617 N HA 0.174 4.912 4.740 -0.003 0.000 0.271 617 N C 0.784 176.214 175.510 -0.133 0.000 1.210 617 N CA -0.220 52.748 53.050 -0.137 0.000 0.978 617 N CB 0.778 39.206 38.487 -0.099 0.000 1.206 617 N HN 0.571 nan 8.380 nan 0.000 0.536 618 S N -0.360 115.289 115.700 -0.084 0.000 2.378 618 S HA -0.314 4.154 4.470 -0.003 0.000 0.229 618 S C 1.811 176.379 174.600 -0.053 0.000 1.052 618 S CA 1.694 59.862 58.200 -0.053 0.000 1.084 618 S CB -1.176 62.013 63.200 -0.018 0.000 0.950 618 S HN 0.631 nan 8.310 nan 0.000 0.440 619 S N 1.019 116.688 115.700 -0.052 0.000 2.453 619 S HA -0.001 4.467 4.470 -0.003 0.000 0.231 619 S C 1.857 176.421 174.600 -0.059 0.000 1.005 619 S CA 0.852 59.027 58.200 -0.043 0.000 0.949 619 S CB -0.339 62.838 63.200 -0.039 0.000 0.774 619 S HN 0.679 nan 8.310 nan 0.000 0.510 620 E N 0.323 120.466 120.200 -0.095 0.000 2.102 620 E HA 0.091 4.439 4.350 -0.003 0.000 0.190 620 E C 1.912 178.440 176.600 -0.120 0.000 0.971 620 E CA 0.723 57.052 56.400 -0.118 0.000 0.821 620 E CB -0.084 29.511 29.700 -0.176 0.000 0.777 620 E HN 0.482 nan 8.360 nan 0.000 0.460 621 I N 1.018 121.494 120.570 -0.156 0.000 2.208 621 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 621 I C 2.635 178.728 176.117 -0.039 0.000 1.097 621 I CA 1.069 62.269 61.300 -0.167 0.000 1.363 621 I CB -0.196 37.574 38.000 -0.385 0.000 1.051 621 I HN 0.000 nan 8.210 nan 0.000 0.413 622 R N 0.353 120.855 120.500 0.003 0.000 2.105 622 R HA -0.151 4.187 4.340 -0.003 0.000 0.239 622 R C 2.272 178.645 176.300 0.123 0.000 1.135 622 R CA 2.043 58.229 56.100 0.142 0.000 0.967 622 R CB -0.201 30.152 30.300 0.089 0.000 0.861 622 R HN 0.356 nan 8.270 nan 0.000 0.442 623 T N 0.895 115.450 114.554 0.001 0.000 2.698 623 T HA -0.086 4.262 4.350 -0.003 0.000 0.260 623 T C 1.775 176.416 174.700 -0.099 0.000 1.044 623 T CA 1.239 63.304 62.100 -0.058 0.000 1.149 623 T CB -0.219 68.616 68.868 -0.054 0.000 0.864 623 T HN 0.147 nan 8.240 nan 0.000 0.419 624 L N 0.701 121.885 121.223 -0.065 0.000 2.131 624 L HA -0.030 4.308 4.340 -0.003 0.000 0.210 624 L C 2.375 179.098 176.870 -0.245 0.000 1.092 624 L CA 1.147 55.965 54.840 -0.036 0.000 0.759 624 L CB -0.790 41.331 42.059 0.105 0.000 0.903 624 L HN 0.219 nan 8.230 nan 0.000 0.435 625 F N 1.122 120.673 119.950 -0.665 0.000 2.161 625 F HA -0.199 4.326 4.527 -0.003 0.000 0.300 625 F C 1.748 177.303 175.800 -0.409 0.000 1.089 625 F CA 1.543 58.913 58.000 -1.050 0.000 1.282 625 F CB -0.373 38.276 39.000 -0.585 0.000 1.010 625 F HN -0.072 nan 8.300 nan 0.000 0.485 626 L N 0.327 121.089 121.223 -0.768 0.000 2.592 626 L HA 0.130 4.468 4.340 -0.003 0.000 0.227 626 L C 1.426 178.102 176.870 -0.323 0.000 1.127 626 L CA 0.680 55.093 54.840 -0.712 0.000 0.884 626 L CB -0.341 41.348 42.059 -0.616 0.000 1.065 626 L HN 0.345 nan 8.230 nan 0.000 0.457 627 S N -2.349 113.229 115.700 -0.203 0.000 2.749 627 S HA 0.006 4.475 4.470 -0.003 0.000 0.246 627 S C 1.317 175.915 174.600 -0.002 0.000 1.023 627 S CA -0.634 57.513 58.200 -0.088 0.000 1.012 627 S CB 0.040 63.199 63.200 -0.068 0.000 0.942 627 S HN 0.496 nan 8.310 nan 0.000 0.531 628 Q N 1.164 120.981 119.800 0.029 0.000 2.515 628 Q HA -0.030 4.308 4.340 -0.003 0.000 0.212 628 Q C -0.194 175.873 176.000 0.111 0.000 0.970 628 Q CA 1.365 57.241 55.803 0.122 0.000 0.941 628 Q CB -0.626 28.232 28.738 0.199 0.000 0.998 628 Q HN 0.632 nan 8.270 nan 0.000 0.518 629 D N 0.405 120.845 120.400 0.068 0.000 2.454 629 D HA 0.070 4.708 4.640 -0.003 0.000 0.219 629 D C 1.145 177.485 176.300 0.067 0.000 1.081 629 D CA 0.180 54.220 54.000 0.067 0.000 0.867 629 D CB 0.087 40.911 40.800 0.039 0.000 1.054 629 D HN 0.216 nan 8.370 nan 0.000 0.500 630 M N 0.496 120.124 119.600 0.048 0.000 2.561 630 M HA 0.260 4.738 4.480 -0.003 0.000 0.238 630 M C 1.366 177.694 176.300 0.046 0.000 1.131 630 M CA 0.573 55.894 55.300 0.034 0.000 1.046 630 M CB 0.028 32.625 32.600 -0.006 0.000 1.532 630 M HN 0.137 nan 8.290 nan 0.000 0.497 631 I N -3.252 117.380 120.570 0.102 0.000 4.139 631 I HA 0.438 4.607 4.170 -0.003 0.000 0.335 631 I C 1.074 177.382 176.117 0.318 0.000 1.327 631 I CA -0.531 60.861 61.300 0.152 0.000 1.112 631 I CB -0.410 37.680 38.000 0.150 0.000 1.058 631 I HN 0.028 nan 8.210 nan 0.000 0.396 632 G N 1.898 110.856 108.800 0.264 0.000 2.611 632 G HA2 0.426 4.385 3.960 -0.003 0.000 0.273 632 G HA3 0.426 4.385 3.960 -0.003 0.000 0.273 632 G C -0.305 174.744 174.900 0.249 0.000 1.305 632 G CA 0.346 45.602 45.100 0.260 0.000 1.010 632 G HN 0.397 nan 8.290 nan 0.000 0.509 633 T N -2.663 111.982 114.554 0.151 0.000 2.930 633 T HA 0.605 4.953 4.350 -0.003 0.000 0.313 633 T C -0.022 174.561 174.700 -0.196 0.000 1.019 633 T CA 0.761 62.873 62.100 0.019 0.000 1.004 633 T CB 0.366 69.252 68.868 0.030 0.000 0.987 633 T HN 1.848 nan 8.240 nan 0.000 0.456 634 D N 0.000 120.288 120.400 -0.186 0.000 6.856 634 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 634 D CA 0.000 53.826 54.000 -0.290 0.000 0.868 634 D CB 0.000 40.607 40.800 -0.322 0.000 0.688 634 D HN 0.000 nan 8.370 nan 0.000 0.683