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 2ab4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKHGILVAYK PKGPTSHDVV DEVRKKLKTR KVGHGGTLDP FACGVLIIGV DATA SEQUENCE NQGTRILEFY KDLKKVFWVK MRLGLITETF DITGEVVEER EcNVTEEEIR DATA SEQUENCE EAIFSFVGEY DQVPPAYSAK KYKGERLYKL AREGKIINLP PKRVKIFKIW DATA SEQUENCE DVNIEGRDVS FRVEVSPGTY IRSLCMDIGY KLGcGATAVE LVRESVGPHT DATA SEQUENCE IEESLNVFEA APEEIENRII PLEKCLEWLP RVVVHQESTK MILNGSQIHL DATA SEQUENCE EMLKEWDGFK KGEVVRVFNE EGRLLALAEA ERNSSFXXXX XXXXRQERVL DATA SEQUENCE TLRKVFQT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 K N 3.104 123.332 120.400 -0.286 0.000 2.185 2 K HA 0.524 4.844 4.320 0.000 0.000 0.271 2 K C -1.137 175.188 176.600 -0.458 0.000 1.013 2 K CA -0.015 56.119 56.287 -0.254 0.000 0.943 2 K CB 0.615 33.035 32.500 -0.134 0.000 0.998 2 K HN 0.481 nan 8.250 nan 0.000 0.468 3 H N 0.781 119.834 119.070 -0.029 0.000 2.744 3 H HA 0.581 5.137 4.556 0.000 0.000 0.339 3 H C 0.103 175.396 175.328 -0.059 0.000 1.004 3 H CA -0.457 55.569 56.048 -0.038 0.000 1.257 3 H CB 1.638 31.375 29.762 -0.042 0.000 1.552 3 H HN 0.788 nan 8.280 nan 0.000 0.522 4 G N 1.813 110.642 108.800 0.049 0.000 2.344 4 G HA2 0.226 4.186 3.960 0.000 0.000 0.282 4 G HA3 0.226 4.186 3.960 0.000 0.000 0.282 4 G C -1.901 172.993 174.900 -0.011 0.000 1.281 4 G CA -0.744 44.359 45.100 0.005 0.000 0.877 4 G HN 0.303 nan 8.290 nan 0.000 0.494 5 I N 0.620 121.175 120.570 -0.025 0.000 2.562 5 I HA 0.675 4.845 4.170 0.000 0.000 0.301 5 I C -0.425 175.630 176.117 -0.103 0.000 1.003 5 I CA -1.047 60.202 61.300 -0.086 0.000 1.127 5 I CB 1.836 39.769 38.000 -0.112 0.000 1.304 5 I HN 0.456 nan 8.210 nan 0.000 0.446 6 L N 7.174 128.315 121.223 -0.137 0.000 2.372 6 L HA 0.480 4.820 4.340 0.000 0.000 0.274 6 L C -1.068 175.715 176.870 -0.145 0.000 0.988 6 L CA -0.770 54.000 54.840 -0.115 0.000 0.833 6 L CB 1.813 43.817 42.059 -0.091 0.000 1.236 6 L HN 0.221 nan 8.230 nan 0.000 0.410 7 V N 5.722 125.557 119.914 -0.131 0.000 2.341 7 V HA 0.291 4.411 4.120 0.000 0.000 0.248 7 V C 1.018 177.086 176.094 -0.044 0.000 1.107 7 V CA -0.222 62.011 62.300 -0.112 0.000 1.069 7 V CB 0.299 32.088 31.823 -0.056 0.000 1.177 7 V HN 0.844 nan 8.190 nan 0.000 0.492 8 A N 4.827 127.616 122.820 -0.053 0.000 2.264 8 A HA 0.724 5.044 4.320 0.000 0.000 0.304 8 A C -0.900 176.710 177.584 0.044 0.000 1.100 8 A CA -0.499 51.526 52.037 -0.020 0.000 0.839 8 A CB 0.749 19.704 19.000 -0.076 0.000 1.121 8 A HN 0.778 nan 8.150 nan 0.000 0.496 9 Y N 0.889 121.162 120.300 -0.044 0.000 2.328 9 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 9 Y C -0.033 175.875 175.900 0.013 0.000 0.960 9 Y CA -0.632 57.457 58.100 -0.019 0.000 1.134 9 Y CB 1.193 39.649 38.460 -0.007 0.000 1.166 9 Y HN 0.630 nan 8.280 nan 0.000 0.464 10 K N 8.977 129.005 120.400 -0.621 0.000 2.264 10 K HA 0.441 4.761 4.320 0.000 0.000 0.277 10 K C -2.790 173.389 176.600 -0.702 0.000 1.067 10 K CA -1.987 54.040 56.287 -0.433 0.000 0.900 10 K CB 0.859 33.219 32.500 -0.234 0.000 1.124 10 K HN 0.433 nan 8.250 nan 0.000 0.469 11 P HA -0.060 nan 4.420 nan 0.000 0.271 11 P C -1.179 176.010 177.300 -0.185 0.000 1.233 11 P CA -0.203 62.747 63.100 -0.250 0.000 0.789 11 P CB 0.483 32.174 31.700 -0.014 0.000 0.951 12 K N 1.101 121.434 120.400 -0.111 0.000 2.368 12 K HA 0.339 4.659 4.320 0.000 0.000 0.282 12 K C 0.883 177.440 176.600 -0.072 0.000 1.035 12 K CA 0.684 56.915 56.287 -0.092 0.000 0.973 12 K CB -0.465 32.002 32.500 -0.055 0.000 0.957 12 K HN 0.726 nan 8.250 nan 0.000 0.474 13 G N 4.193 112.962 108.800 -0.051 0.000 2.475 13 G HA2 -0.163 3.797 3.960 0.000 0.000 0.198 13 G HA3 -0.163 3.797 3.960 0.000 0.000 0.198 13 G C -2.398 172.479 174.900 -0.039 0.000 2.226 13 G CA -0.256 44.818 45.100 -0.043 0.000 1.626 13 G HN 0.670 nan 8.290 nan 0.000 0.534 14 P HA 0.362 nan 4.420 nan 0.000 0.272 14 P C 0.515 177.832 177.300 0.028 0.000 1.230 14 P CA 1.170 64.258 63.100 -0.019 0.000 0.788 14 P CB 0.657 32.335 31.700 -0.037 0.000 0.949 15 T N -1.865 112.723 114.554 0.057 0.000 2.788 15 T HA 0.125 4.475 4.350 0.000 0.000 0.287 15 T C 1.394 176.135 174.700 0.070 0.000 1.007 15 T CA -0.285 61.852 62.100 0.061 0.000 1.005 15 T CB -0.067 68.850 68.868 0.081 0.000 1.012 15 T HN 0.256 nan 8.240 nan 0.000 0.530 16 S N -0.525 115.196 115.700 0.034 0.000 2.402 16 S HA -0.120 4.350 4.470 0.000 0.000 0.229 16 S C 1.727 176.381 174.600 0.091 0.000 1.021 16 S CA 0.679 58.849 58.200 -0.050 0.000 0.974 16 S CB -0.711 62.299 63.200 -0.317 0.000 0.800 16 S HN 0.869 nan 8.310 nan 0.000 0.484 17 H N 1.216 120.358 119.070 0.120 0.000 2.428 17 H HA -0.055 4.501 4.556 0.000 0.000 0.296 17 H C 1.211 176.597 175.328 0.096 0.000 1.062 17 H CA 1.255 57.388 56.048 0.140 0.000 1.350 17 H CB -0.054 29.779 29.762 0.117 0.000 1.403 17 H HN 0.262 nan 8.280 nan 0.000 0.533 18 D N 0.254 120.732 120.400 0.131 0.000 2.149 18 D HA -0.130 4.510 4.640 0.000 0.000 0.198 18 D C 2.400 178.741 176.300 0.067 0.000 0.990 18 D CA 0.894 54.978 54.000 0.140 0.000 0.839 18 D CB -0.112 40.827 40.800 0.231 0.000 0.948 18 D HN 0.244 nan 8.370 nan 0.000 0.460 19 V N 0.508 120.425 119.914 0.005 0.000 2.427 19 V HA -0.173 3.947 4.120 0.000 0.000 0.248 19 V C 2.617 178.567 176.094 -0.241 0.000 1.051 19 V CA 0.837 63.004 62.300 -0.221 0.000 1.048 19 V CB -0.330 31.392 31.823 -0.167 0.000 0.666 19 V HN 0.060 nan 8.190 nan 0.000 0.456 20 V N 0.059 119.857 119.914 -0.193 0.000 2.358 20 V HA -0.235 3.885 4.120 0.000 0.000 0.246 20 V C 2.310 178.257 176.094 -0.245 0.000 1.047 20 V CA 2.079 64.248 62.300 -0.219 0.000 1.035 20 V CB -0.640 31.020 31.823 -0.271 0.000 0.658 20 V HN 0.537 nan 8.190 nan 0.000 0.452 21 D N -0.301 119.931 120.400 -0.280 0.000 2.117 21 D HA -0.183 4.457 4.640 0.000 0.000 0.197 21 D C 2.189 178.423 176.300 -0.110 0.000 0.987 21 D CA 1.539 55.444 54.000 -0.158 0.000 0.829 21 D CB -0.070 40.689 40.800 -0.068 0.000 0.961 21 D HN 0.502 nan 8.370 nan 0.000 0.460 22 E N 0.651 120.762 120.200 -0.149 0.000 2.058 22 E HA -0.130 4.220 4.350 0.000 0.000 0.194 22 E C 2.066 178.554 176.600 -0.186 0.000 0.997 22 E CA 0.879 57.166 56.400 -0.189 0.000 0.801 22 E CB -0.266 29.125 29.700 -0.515 0.000 0.746 22 E HN 0.023 nan 8.360 nan 0.000 0.450 23 V N 1.811 121.596 119.914 -0.216 0.000 2.427 23 V HA -0.238 3.882 4.120 0.000 0.000 0.248 23 V C 2.563 178.592 176.094 -0.110 0.000 1.051 23 V CA 2.209 64.413 62.300 -0.160 0.000 1.048 23 V CB -0.824 30.905 31.823 -0.157 0.000 0.666 23 V HN 0.421 nan 8.190 nan 0.000 0.456 24 R N 0.246 120.684 120.500 -0.103 0.000 2.189 24 R HA -0.126 4.214 4.340 0.000 0.000 0.218 24 R C 1.990 178.259 176.300 -0.051 0.000 1.074 24 R CA 1.326 57.384 56.100 -0.070 0.000 0.991 24 R CB -0.213 30.047 30.300 -0.065 0.000 0.883 24 R HN 0.296 nan 8.270 nan 0.000 0.457 25 K N 0.725 121.093 120.400 -0.052 0.000 2.128 25 K HA 0.114 4.434 4.320 0.000 0.000 0.202 25 K C 1.961 178.542 176.600 -0.032 0.000 1.050 25 K CA 0.883 57.152 56.287 -0.031 0.000 0.966 25 K CB 0.185 32.675 32.500 -0.017 0.000 0.759 25 K HN -0.002 nan 8.250 nan 0.000 0.454 26 K N 0.346 120.717 120.400 -0.048 0.000 2.097 26 K HA 0.011 4.331 4.320 0.000 0.000 0.205 26 K C 1.570 178.144 176.600 -0.043 0.000 1.050 26 K CA 1.047 57.307 56.287 -0.045 0.000 0.938 26 K CB 0.038 32.501 32.500 -0.062 0.000 0.718 26 K HN 0.182 nan 8.250 nan 0.000 0.442 27 L N 0.487 121.679 121.223 -0.052 0.000 2.607 27 L HA 0.100 4.440 4.340 0.000 0.000 0.228 27 L C -0.105 176.740 176.870 -0.042 0.000 1.123 27 L CA -0.063 54.747 54.840 -0.051 0.000 0.890 27 L CB -0.112 41.909 42.059 -0.063 0.000 1.103 27 L HN 0.089 nan 8.230 nan 0.000 0.468 28 K N 1.363 121.743 120.400 -0.034 0.000 3.451 28 K HA -0.149 4.171 4.320 0.000 0.000 0.273 28 K C -0.603 175.983 176.600 -0.024 0.000 0.944 28 K CA 0.440 56.713 56.287 -0.024 0.000 0.734 28 K CB -1.643 30.845 32.500 -0.019 0.000 1.437 28 K HN 0.261 nan 8.250 nan 0.000 0.454 29 T N -0.595 113.943 114.554 -0.027 0.000 2.982 29 T HA 0.294 4.644 4.350 0.000 0.000 0.321 29 T C 0.329 175.019 174.700 -0.017 0.000 1.229 29 T CA -1.076 61.011 62.100 -0.022 0.000 1.044 29 T CB 1.705 70.553 68.868 -0.033 0.000 1.184 29 T HN 0.081 nan 8.240 nan 0.000 0.477 30 R N 0.709 121.206 120.500 -0.004 0.000 2.254 30 R HA 0.161 4.501 4.340 0.000 0.000 0.195 30 R C 0.455 176.758 176.300 0.006 0.000 0.957 30 R CA 0.217 56.319 56.100 0.003 0.000 1.024 30 R CB 0.143 30.452 30.300 0.014 0.000 0.952 30 R HN 0.266 nan 8.270 nan 0.000 0.484 31 K N 2.039 122.444 120.400 0.007 0.000 2.111 31 K HA 0.198 4.518 4.320 0.000 0.000 0.249 31 K C -0.840 175.762 176.600 0.003 0.000 1.157 31 K CA -0.042 56.255 56.287 0.017 0.000 1.048 31 K CB 0.057 32.579 32.500 0.037 0.000 1.498 31 K HN -0.165 nan 8.250 nan 0.000 0.344 32 V N -0.023 119.886 119.914 -0.008 0.000 2.888 32 V HA 0.742 4.862 4.120 0.000 0.000 0.309 32 V C 0.246 176.322 176.094 -0.030 0.000 1.114 32 V CA -1.035 61.248 62.300 -0.028 0.000 0.940 32 V CB 2.323 34.112 31.823 -0.056 0.000 1.021 32 V HN 0.698 nan 8.190 nan 0.000 0.426 33 G N 1.432 110.212 108.800 -0.033 0.000 2.649 33 G HA2 0.694 4.654 3.960 0.000 0.000 0.290 33 G HA3 0.694 4.654 3.960 0.000 0.000 0.290 33 G C -1.509 173.376 174.900 -0.025 0.000 1.426 33 G CA -0.607 44.460 45.100 -0.055 0.000 0.794 33 G HN 1.031 nan 8.290 nan 0.000 0.483 34 H N -2.127 116.934 119.070 -0.015 0.000 2.797 34 H HA 0.694 5.250 4.556 0.000 0.000 0.362 34 H C 0.012 175.330 175.328 -0.016 0.000 1.183 34 H CA -0.615 55.409 56.048 -0.039 0.000 1.197 34 H CB 2.297 32.040 29.762 -0.032 0.000 1.835 34 H HN 0.843 nan 8.280 nan 0.000 0.567 35 G N -0.585 108.325 108.800 0.182 0.000 3.936 35 G HA2 0.466 4.426 3.960 0.000 0.000 0.296 35 G HA3 0.466 4.426 3.960 0.000 0.000 0.296 35 G C -0.009 175.027 174.900 0.226 0.000 1.121 35 G CA -0.159 45.031 45.100 0.149 0.000 0.899 35 G HN 0.982 nan 8.290 nan 0.000 0.542 36 G N 0.113 109.151 108.800 0.398 0.000 1.875 36 G HA2 0.336 4.296 3.960 0.000 0.000 0.218 36 G HA3 0.336 4.296 3.960 0.000 0.000 0.218 36 G C -0.363 174.584 174.900 0.080 0.000 1.648 36 G CA -0.760 44.478 45.100 0.230 0.000 0.941 36 G HN 0.236 nan 8.290 nan 0.000 0.689 37 T N 2.300 116.923 114.554 0.115 0.000 2.903 37 T HA 0.476 4.826 4.350 0.000 0.000 0.314 37 T C 0.400 175.074 174.700 -0.043 0.000 1.078 37 T CA 0.143 62.203 62.100 -0.068 0.000 1.114 37 T CB 1.169 70.127 68.868 0.149 0.000 0.987 37 T HN 0.490 nan 8.240 nan 0.000 0.548 38 L N 2.180 123.354 121.223 -0.082 0.000 2.410 38 L HA 0.344 4.684 4.340 0.000 0.000 0.270 38 L C -0.517 176.368 176.870 0.025 0.000 0.983 38 L CA -1.048 53.788 54.840 -0.007 0.000 0.822 38 L CB 1.906 43.928 42.059 -0.061 0.000 1.285 38 L HN 0.608 nan 8.230 nan 0.000 0.409 39 D N 5.120 125.582 120.400 0.104 0.000 2.419 39 D HA 0.019 4.659 4.640 0.000 0.000 0.236 39 D C -1.659 174.712 176.300 0.119 0.000 1.165 39 D CA -1.078 53.026 54.000 0.173 0.000 0.882 39 D CB 0.955 41.985 40.800 0.382 0.000 1.201 39 D HN 0.322 nan 8.370 nan 0.000 0.443 40 P HA -0.135 nan 4.420 nan 0.000 0.215 40 P C 1.455 178.818 177.300 0.105 0.000 1.157 40 P CA 1.063 64.216 63.100 0.087 0.000 0.868 40 P CB -0.086 31.661 31.700 0.078 0.000 0.788 41 F N -1.123 118.819 119.950 -0.013 0.000 2.451 41 F HA 0.217 4.744 4.527 0.000 0.000 0.299 41 F C 0.857 176.661 175.800 0.006 0.000 1.101 41 F CA -0.180 57.815 58.000 -0.009 0.000 1.436 41 F CB -0.663 38.331 39.000 -0.011 0.000 1.074 41 F HN -0.176 nan 8.300 nan 0.000 0.553 42 A N 0.207 122.622 122.820 -0.675 0.000 2.242 42 A HA 0.675 4.995 4.320 0.000 0.000 0.304 42 A C -0.210 177.192 177.584 -0.303 0.000 1.100 42 A CA -0.033 51.589 52.037 -0.691 0.000 0.860 42 A CB 0.412 19.096 19.000 -0.527 0.000 1.168 42 A HN 0.777 nan 8.150 nan 0.000 0.503 43 C N -2.323 116.842 119.300 -0.226 0.000 3.291 43 C HA 1.035 5.495 4.460 0.000 0.000 0.316 43 C C 0.332 175.240 174.990 -0.136 0.000 1.391 43 C CA 0.213 59.099 59.018 -0.220 0.000 1.394 43 C CB 0.940 28.583 27.740 -0.161 0.000 1.744 43 C HN 2.739 nan 8.230 nan 0.000 0.461 44 G N 0.139 108.811 108.800 -0.214 0.000 2.270 44 G HA2 0.371 4.331 3.960 0.000 0.000 0.268 44 G HA3 0.371 4.331 3.960 0.000 0.000 0.268 44 G C -1.209 173.674 174.900 -0.028 0.000 1.312 44 G CA -0.155 44.944 45.100 -0.001 0.000 1.050 44 G HN 1.784 nan 8.290 nan 0.000 0.474 45 V N 0.726 120.637 119.914 -0.005 0.000 2.521 45 V HA 0.483 4.603 4.120 0.000 0.000 0.286 45 V C 0.211 176.269 176.094 -0.060 0.000 1.034 45 V CA 0.251 62.546 62.300 -0.008 0.000 1.045 45 V CB 1.000 32.824 31.823 0.003 0.000 0.974 45 V HN 0.941 nan 8.190 nan 0.000 0.480 46 L N 7.087 128.268 121.223 -0.070 0.000 2.406 46 L HA 0.600 4.940 4.340 0.000 0.000 0.270 46 L C -0.523 176.288 176.870 -0.097 0.000 0.982 46 L CA -0.199 54.579 54.840 -0.103 0.000 0.843 46 L CB 1.335 43.307 42.059 -0.144 0.000 1.225 46 L HN 0.485 nan 8.230 nan 0.000 0.412 47 I N 6.248 126.758 120.570 -0.101 0.000 2.517 47 I HA 0.182 4.352 4.170 0.000 0.000 0.285 47 I C -0.037 176.001 176.117 -0.132 0.000 1.106 47 I CA 0.592 61.779 61.300 -0.187 0.000 1.402 47 I CB 0.232 38.045 38.000 -0.312 0.000 1.399 47 I HN 0.350 nan 8.210 nan 0.000 0.535 48 I N 5.815 126.295 120.570 -0.151 0.000 2.433 48 I HA 0.438 4.608 4.170 0.000 0.000 0.292 48 I C 0.567 176.616 176.117 -0.113 0.000 1.001 48 I CA -0.327 60.917 61.300 -0.093 0.000 1.119 48 I CB 1.501 39.446 38.000 -0.091 0.000 1.289 48 I HN 0.601 nan 8.210 nan 0.000 0.438 49 G N 5.793 114.551 108.800 -0.071 0.000 2.368 49 G HA2 0.557 4.517 3.960 0.000 0.000 0.320 49 G HA3 0.557 4.517 3.960 0.000 0.000 0.320 49 G C -0.890 173.996 174.900 -0.023 0.000 1.158 49 G CA -0.270 44.803 45.100 -0.045 0.000 0.912 49 G HN 0.314 nan 8.290 nan 0.000 0.456 50 V N 4.619 124.522 119.914 -0.017 0.000 2.398 50 V HA 0.334 4.454 4.120 0.000 0.000 0.286 50 V C 0.649 176.759 176.094 0.025 0.000 1.026 50 V CA -0.704 61.584 62.300 -0.020 0.000 0.868 50 V CB 0.755 32.544 31.823 -0.057 0.000 0.982 50 V HN 0.989 nan 8.190 nan 0.000 0.443 51 N N 3.262 121.985 118.700 0.038 0.000 1.241 51 N HA -0.285 4.455 4.740 0.000 0.000 0.135 51 N C 1.306 176.945 175.510 0.216 0.000 0.723 51 N CA 1.668 54.792 53.050 0.124 0.000 0.950 51 N CB -0.596 37.934 38.487 0.072 0.000 1.215 51 N HN 0.707 nan 8.380 nan 0.000 0.520 52 Q N 1.254 121.305 119.800 0.417 0.000 2.368 52 Q HA -0.027 4.313 4.340 0.000 0.000 0.210 52 Q C 1.969 178.088 176.000 0.198 0.000 0.982 52 Q CA 1.674 57.620 55.803 0.237 0.000 0.884 52 Q CB -0.780 27.967 28.738 0.016 0.000 0.933 52 Q HN 0.727 nan 8.270 nan 0.000 0.460 53 G N 0.704 109.601 108.800 0.161 0.000 2.470 53 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 53 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 53 G C 1.553 176.528 174.900 0.124 0.000 1.121 53 G CA 1.457 46.620 45.100 0.104 0.000 0.766 53 G HN 0.528 nan 8.290 nan 0.000 0.553 54 T N -0.487 114.134 114.554 0.112 0.000 2.833 54 T HA -0.086 4.264 4.350 0.000 0.000 0.269 54 T C 2.204 176.988 174.700 0.141 0.000 1.054 54 T CA 0.797 62.954 62.100 0.094 0.000 1.135 54 T CB -0.268 68.639 68.868 0.065 0.000 0.869 54 T HN 0.277 nan 8.240 nan 0.000 0.466 55 R N 1.322 121.934 120.500 0.186 0.000 2.293 55 R HA 0.119 4.459 4.340 0.000 0.000 0.219 55 R C 2.132 178.638 176.300 0.344 0.000 1.091 55 R CA 1.263 57.497 56.100 0.224 0.000 1.004 55 R CB -0.651 29.792 30.300 0.238 0.000 0.865 55 R HN 0.749 nan 8.270 nan 0.000 0.469 56 I N -3.753 117.052 120.570 0.391 0.000 4.081 56 I HA 0.112 4.282 4.170 0.000 0.000 0.333 56 I C 1.312 177.801 176.117 0.621 0.000 1.413 56 I CA -0.054 61.599 61.300 0.589 0.000 1.110 56 I CB 0.114 38.372 38.000 0.430 0.000 1.082 56 I HN -0.127 nan 8.210 nan 0.000 0.402 57 L N 2.191 123.641 121.223 0.379 0.000 2.191 57 L HA -0.167 4.173 4.340 0.000 0.000 0.212 57 L C 2.665 179.749 176.870 0.357 0.000 1.103 57 L CA 2.015 57.056 54.840 0.335 0.000 0.769 57 L CB -0.520 41.612 42.059 0.122 0.000 0.908 57 L HN 0.494 nan 8.230 nan 0.000 0.438 58 E N -0.128 120.159 120.200 0.144 0.000 2.333 58 E HA -0.221 4.129 4.350 0.000 0.000 0.198 58 E C 1.475 177.981 176.600 -0.156 0.000 1.007 58 E CA 1.206 57.554 56.400 -0.086 0.000 0.845 58 E CB -0.369 29.141 29.700 -0.316 0.000 0.766 58 E HN 0.454 nan 8.360 nan 0.000 0.507 59 F N -0.424 119.660 119.950 0.223 0.000 2.773 59 F HA 0.148 4.675 4.527 0.000 0.000 0.304 59 F C 0.515 176.388 175.800 0.122 0.000 1.129 59 F CA 0.120 58.201 58.000 0.136 0.000 1.378 59 F CB 0.108 39.127 39.000 0.032 0.000 1.095 59 F HN -0.012 nan 8.300 nan 0.000 0.565 60 Y N -0.606 119.891 120.300 0.330 0.000 2.467 60 Y HA 0.150 4.700 4.550 0.000 0.000 0.250 60 Y C 2.031 178.031 175.900 0.168 0.000 1.155 60 Y CA -0.490 57.787 58.100 0.296 0.000 1.249 60 Y CB -0.176 38.443 38.460 0.266 0.000 1.146 60 Y HN -0.017 nan 8.280 nan 0.000 0.524 61 K N 0.677 121.224 120.400 0.245 0.000 2.025 61 K HA -0.133 4.187 4.320 0.000 0.000 0.207 61 K C 0.458 177.130 176.600 0.120 0.000 1.049 61 K CA 1.886 58.264 56.287 0.153 0.000 0.933 61 K CB -0.048 32.507 32.500 0.092 0.000 0.714 61 K HN 0.160 nan 8.250 nan 0.000 0.438 62 D N 1.262 121.728 120.400 0.109 0.000 2.352 62 D HA 0.060 4.700 4.640 0.000 0.000 0.236 62 D C -0.050 176.273 176.300 0.039 0.000 1.148 62 D CA 0.227 54.277 54.000 0.082 0.000 0.844 62 D CB 0.120 40.971 40.800 0.085 0.000 0.933 62 D HN 0.227 nan 8.370 nan 0.000 0.507 63 L N 0.648 121.886 121.223 0.025 0.000 2.399 63 L HA 0.240 4.580 4.340 0.000 0.000 0.266 63 L C 0.998 177.858 176.870 -0.016 0.000 1.114 63 L CA -0.547 54.248 54.840 -0.074 0.000 0.804 63 L CB 1.135 43.133 42.059 -0.102 0.000 1.146 63 L HN -0.342 nan 8.230 nan 0.000 0.451 64 K N 1.519 121.876 120.400 -0.072 0.000 2.126 64 K HA 0.410 4.730 4.320 0.000 0.000 0.257 64 K C -0.889 175.719 176.600 0.014 0.000 1.007 64 K CA -0.616 55.668 56.287 -0.005 0.000 0.928 64 K CB 0.829 33.247 32.500 -0.137 0.000 1.013 64 K HN 0.301 nan 8.250 nan 0.000 0.473 65 K N 0.354 120.812 120.400 0.097 0.000 2.426 65 K HA 0.442 4.762 4.320 0.000 0.000 0.251 65 K C -1.474 175.169 176.600 0.072 0.000 0.941 65 K CA -0.654 55.643 56.287 0.017 0.000 0.808 65 K CB 2.279 34.800 32.500 0.035 0.000 1.265 65 K HN 0.177 nan 8.250 nan 0.000 0.432 66 V N 3.558 123.413 119.914 -0.098 0.000 2.444 66 V HA 0.555 4.675 4.120 0.000 0.000 0.294 66 V C -1.180 174.828 176.094 -0.144 0.000 1.022 66 V CA -0.716 61.622 62.300 0.064 0.000 0.850 66 V CB 0.654 32.575 31.823 0.163 0.000 0.992 66 V HN 0.551 nan 8.190 nan 0.000 0.426 67 F N 2.610 122.595 119.950 0.057 0.000 2.579 67 F HA 0.629 5.157 4.527 0.000 0.000 0.324 67 F C -0.551 175.216 175.800 -0.056 0.000 1.058 67 F CA -0.776 57.229 58.000 0.008 0.000 0.944 67 F CB 1.885 40.865 39.000 -0.033 0.000 1.245 67 F HN 0.556 nan 8.300 nan 0.000 0.477 68 W N 3.526 124.829 121.300 0.004 0.000 2.538 68 W HA 0.733 5.393 4.660 0.000 0.000 0.322 68 W C -2.071 174.328 176.519 -0.200 0.000 1.028 68 W CA -1.144 56.101 57.345 -0.168 0.000 1.228 68 W CB 1.350 30.730 29.460 -0.132 0.000 1.356 68 W HN 0.408 nan 8.180 nan 0.000 0.452 69 V N 6.848 126.036 119.914 -1.209 0.000 2.962 69 V HA 0.610 4.730 4.120 0.000 0.000 0.313 69 V C -1.466 173.786 176.094 -1.404 0.000 1.099 69 V CA -1.135 60.513 62.300 -1.086 0.000 0.971 69 V CB 2.103 33.443 31.823 -0.805 0.000 1.028 69 V HN 0.517 nan 8.190 nan 0.000 0.430 70 K N 6.623 126.495 120.400 -0.880 0.000 2.463 70 K HA 0.695 5.015 4.320 0.000 0.000 0.255 70 K C -0.861 175.563 176.600 -0.293 0.000 0.942 70 K CA -0.718 55.220 56.287 -0.583 0.000 0.814 70 K CB 1.620 33.903 32.500 -0.363 0.000 1.122 70 K HN 0.866 nan 8.250 nan 0.000 0.425 71 M N 1.795 121.265 119.600 -0.216 0.000 2.598 71 M HA 0.546 5.026 4.480 0.000 0.000 0.317 71 M C -0.658 175.596 176.300 -0.078 0.000 1.179 71 M CA -1.026 54.200 55.300 -0.123 0.000 0.936 71 M CB 2.035 34.575 32.600 -0.099 0.000 1.713 71 M HN 0.395 nan 8.290 nan 0.000 0.460 72 R N 2.235 122.693 120.500 -0.069 0.000 2.246 72 R HA 0.604 4.944 4.340 0.000 0.000 0.332 72 R C -1.532 174.733 176.300 -0.058 0.000 0.974 72 R CA -0.282 55.786 56.100 -0.052 0.000 0.837 72 R CB 0.610 30.883 30.300 -0.046 0.000 1.145 72 R HN 0.886 nan 8.270 nan 0.000 0.467 73 L N 4.294 125.489 121.223 -0.047 0.000 2.416 73 L HA 0.274 4.614 4.340 0.000 0.000 0.272 73 L C 1.344 178.186 176.870 -0.047 0.000 1.161 73 L CA 0.793 55.603 54.840 -0.049 0.000 0.845 73 L CB 1.098 43.134 42.059 -0.038 0.000 1.119 73 L HN 1.062 nan 8.230 nan 0.000 0.464 74 G N 2.749 111.517 108.800 -0.054 0.000 2.195 74 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 74 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 74 G C -0.566 174.304 174.900 -0.049 0.000 0.984 74 G CA 0.061 45.133 45.100 -0.047 0.000 0.633 74 G HN 0.458 nan 8.290 nan 0.000 0.525 75 L N 1.230 122.418 121.223 -0.059 0.000 2.341 75 L HA 0.883 5.223 4.340 0.000 0.000 0.278 75 L C -0.396 176.424 176.870 -0.083 0.000 1.005 75 L CA -1.273 53.531 54.840 -0.061 0.000 0.818 75 L CB 1.318 43.342 42.059 -0.058 0.000 1.259 75 L HN 0.153 nan 8.230 nan 0.000 0.418 76 I N 4.051 124.579 120.570 -0.071 0.000 2.533 76 I HA 0.578 4.748 4.170 0.000 0.000 0.290 76 I C -0.340 175.749 176.117 -0.046 0.000 1.056 76 I CA -0.430 60.821 61.300 -0.082 0.000 1.057 76 I CB 2.385 40.347 38.000 -0.064 0.000 1.240 76 I HN 0.750 nan 8.210 nan 0.000 0.423 77 T N -0.296 114.242 114.554 -0.027 0.000 2.887 77 T HA 0.409 4.759 4.350 0.000 0.000 0.292 77 T C 0.549 175.289 174.700 0.067 0.000 1.087 77 T CA -0.717 61.377 62.100 -0.011 0.000 1.009 77 T CB 2.103 70.929 68.868 -0.070 0.000 1.203 77 T HN 0.602 nan 8.240 nan 0.000 0.518 78 E N 0.304 120.499 120.200 -0.008 0.000 2.110 78 E HA -0.096 4.254 4.350 0.000 0.000 0.193 78 E C 1.862 178.379 176.600 -0.139 0.000 0.988 78 E CA 1.709 58.107 56.400 -0.003 0.000 0.804 78 E CB -0.133 29.552 29.700 -0.025 0.000 0.745 78 E HN 0.873 nan 8.360 nan 0.000 0.458 79 T N -2.652 111.678 114.554 -0.373 0.000 3.107 79 T HA 0.018 4.369 4.350 0.000 0.000 0.249 79 T C 0.526 175.142 174.700 -0.139 0.000 1.096 79 T CA -0.212 61.532 62.100 -0.594 0.000 1.012 79 T CB 0.035 68.424 68.868 -0.799 0.000 0.977 79 T HN 0.111 nan 8.240 nan 0.000 0.527 80 F N 1.405 121.211 119.950 -0.240 0.000 2.656 80 F HA -0.120 4.407 4.527 0.000 0.000 0.381 80 F C 0.110 175.741 175.800 -0.282 0.000 0.603 80 F CA 0.602 58.484 58.000 -0.197 0.000 1.335 80 F CB -2.195 36.724 39.000 -0.135 0.000 1.836 80 F HN 0.682 nan 8.300 nan 0.000 0.290 81 D N -0.477 119.784 120.400 -0.231 0.000 2.614 81 D HA 0.605 5.245 4.640 0.000 0.000 0.264 81 D C 0.807 176.893 176.300 -0.358 0.000 1.092 81 D CA -0.400 53.297 54.000 -0.505 0.000 1.071 81 D CB -0.050 40.033 40.800 -1.194 0.000 1.443 81 D HN -0.090 nan 8.370 nan 0.000 0.528 82 I N -1.977 118.400 120.570 -0.323 0.000 3.456 82 I HA 0.088 4.258 4.170 0.000 0.000 0.291 82 I C 1.475 177.514 176.117 -0.129 0.000 1.307 82 I CA 0.693 61.901 61.300 -0.153 0.000 1.333 82 I CB -1.416 36.553 38.000 -0.050 0.000 1.032 82 I HN 0.531 nan 8.210 nan 0.000 0.506 83 T N -2.286 112.155 114.554 -0.189 0.000 3.069 83 T HA 0.451 4.801 4.350 0.000 0.000 0.252 83 T C 0.842 175.447 174.700 -0.160 0.000 1.053 83 T CA 0.050 62.073 62.100 -0.128 0.000 0.964 83 T CB -0.443 68.366 68.868 -0.099 0.000 1.005 83 T HN 0.372 nan 8.240 nan 0.000 0.532 84 G N 0.630 109.308 108.800 -0.203 0.000 2.417 84 G HA2 0.542 4.502 3.960 0.000 0.000 0.334 84 G HA3 0.542 4.502 3.960 0.000 0.000 0.334 84 G C -0.576 174.242 174.900 -0.136 0.000 1.150 84 G CA -0.714 44.254 45.100 -0.221 0.000 0.923 84 G HN 0.216 nan 8.290 nan 0.000 0.485 85 E N 0.077 120.214 120.200 -0.106 0.000 2.502 85 E HA 0.001 4.351 4.350 0.000 0.000 0.261 85 E C 0.427 176.997 176.600 -0.050 0.000 0.974 85 E CA 0.100 56.465 56.400 -0.058 0.000 0.936 85 E CB 1.340 31.020 29.700 -0.033 0.000 0.926 85 E HN 0.103 nan 8.360 nan 0.000 0.459 86 V N 3.501 123.393 119.914 -0.037 0.000 2.614 86 V HA -0.018 4.102 4.120 0.000 0.000 0.291 86 V C 1.474 177.558 176.094 -0.016 0.000 1.049 86 V CA 0.103 62.385 62.300 -0.031 0.000 1.038 86 V CB 1.165 32.971 31.823 -0.028 0.000 0.980 86 V HN 0.644 nan 8.190 nan 0.000 0.481 87 V N 0.953 120.861 119.914 -0.011 0.000 3.455 87 V HA 0.460 4.580 4.120 0.000 0.000 0.250 87 V C 0.413 176.505 176.094 -0.003 0.000 1.230 87 V CA 0.556 62.857 62.300 0.001 0.000 1.105 87 V CB 0.210 32.044 31.823 0.018 0.000 0.850 87 V HN 0.875 nan 8.190 nan 0.000 0.461 88 E N 0.250 120.443 120.200 -0.012 0.000 2.388 88 E HA 0.401 4.751 4.350 0.000 0.000 0.289 88 E C -1.442 175.144 176.600 -0.024 0.000 0.944 88 E CA -0.316 56.075 56.400 -0.015 0.000 0.792 88 E CB 2.035 31.728 29.700 -0.012 0.000 1.239 88 E HN 0.431 nan 8.360 nan 0.000 0.412 89 E N 5.428 125.614 120.200 -0.022 0.000 2.731 89 E HA 0.247 4.597 4.350 0.000 0.000 0.248 89 E C -0.649 175.937 176.600 -0.022 0.000 1.084 89 E CA -0.425 55.960 56.400 -0.025 0.000 0.776 89 E CB 0.516 30.203 29.700 -0.023 0.000 1.404 89 E HN 0.527 nan 8.360 nan 0.000 0.395 90 R N 1.536 122.021 120.500 -0.025 0.000 2.730 90 R HA 0.535 4.875 4.340 0.000 0.000 0.228 90 R C -0.338 175.947 176.300 -0.025 0.000 1.312 90 R CA -0.931 55.155 56.100 -0.024 0.000 1.093 90 R CB 0.761 31.045 30.300 -0.026 0.000 1.583 90 R HN 0.149 nan 8.270 nan 0.000 0.535 91 E N -0.413 119.773 120.200 -0.023 0.000 2.242 91 E HA 0.258 4.609 4.350 0.000 0.000 0.275 91 E C -1.197 175.387 176.600 -0.027 0.000 1.002 91 E CA -0.789 55.597 56.400 -0.022 0.000 0.841 91 E CB 1.887 31.576 29.700 -0.018 0.000 1.109 91 E HN 0.370 nan 8.360 nan 0.000 0.394 92 c N 3.795 122.380 118.600 -0.026 0.000 2.301 92 c HA 0.308 4.878 4.570 0.000 0.000 0.313 92 c C -0.789 173.287 174.090 -0.023 0.000 1.121 92 c CA -0.948 55.364 56.329 -0.029 0.000 1.507 92 c CB -1.670 40.820 42.510 -0.033 0.000 1.975 92 c HN 0.694 nan 8.230 nan 0.000 0.425 93 N N 3.714 122.401 118.700 -0.022 0.000 2.767 93 N HA 0.457 5.197 4.740 0.000 0.000 0.238 93 N C -0.624 174.875 175.510 -0.018 0.000 1.083 93 N CA -0.439 52.601 53.050 -0.017 0.000 0.964 93 N CB 0.810 39.288 38.487 -0.015 0.000 1.252 93 N HN 0.419 nan 8.380 nan 0.000 0.512 94 V N -1.613 118.292 119.914 -0.015 0.000 2.962 94 V HA 0.741 4.861 4.120 0.000 0.000 0.313 94 V C 0.512 176.603 176.094 -0.006 0.000 1.099 94 V CA -1.063 61.229 62.300 -0.014 0.000 0.971 94 V CB 1.176 32.988 31.823 -0.019 0.000 1.028 94 V HN 0.563 nan 8.190 nan 0.000 0.430 95 T N -0.917 113.636 114.554 -0.003 0.000 2.813 95 T HA 0.322 4.672 4.350 0.000 0.000 0.297 95 T C 0.805 175.510 174.700 0.010 0.000 1.036 95 T CA 0.381 62.483 62.100 0.004 0.000 1.044 95 T CB 0.952 69.822 68.868 0.004 0.000 0.993 95 T HN 0.839 nan 8.240 nan 0.000 0.535 96 E N 0.401 120.611 120.200 0.016 0.000 2.153 96 E HA -0.145 4.205 4.350 0.000 0.000 0.194 96 E C 2.101 178.720 176.600 0.032 0.000 0.988 96 E CA 1.188 57.603 56.400 0.026 0.000 0.811 96 E CB 0.041 29.760 29.700 0.031 0.000 0.746 96 E HN 0.757 nan 8.360 nan 0.000 0.466 97 E N 0.746 120.961 120.200 0.025 0.000 2.106 97 E HA -0.176 4.174 4.350 0.000 0.000 0.192 97 E C 1.937 178.554 176.600 0.028 0.000 0.984 97 E CA 0.799 57.215 56.400 0.027 0.000 0.806 97 E CB -0.000 29.709 29.700 0.015 0.000 0.750 97 E HN 0.348 nan 8.360 nan 0.000 0.458 98 E N 0.884 121.095 120.200 0.017 0.000 2.047 98 E HA -0.154 4.196 4.350 0.000 0.000 0.191 98 E C 2.248 178.860 176.600 0.019 0.000 0.987 98 E CA 0.765 57.172 56.400 0.012 0.000 0.799 98 E CB -0.138 29.562 29.700 0.000 0.000 0.752 98 E HN 0.239 nan 8.360 nan 0.000 0.449 99 I N 1.083 121.662 120.570 0.015 0.000 2.151 99 I HA -0.339 3.831 4.170 0.000 0.000 0.243 99 I C 2.578 178.708 176.117 0.021 0.000 1.080 99 I CA 1.412 62.718 61.300 0.009 0.000 1.339 99 I CB -0.327 37.678 38.000 0.008 0.000 1.039 99 I HN 0.070 nan 8.210 nan 0.000 0.409 100 R N 0.512 121.052 120.500 0.066 0.000 2.073 100 R HA -0.165 4.175 4.340 0.000 0.000 0.234 100 R C 2.225 178.655 176.300 0.216 0.000 1.134 100 R CA 1.426 57.622 56.100 0.160 0.000 0.952 100 R CB -0.330 30.084 30.300 0.190 0.000 0.850 100 R HN 0.445 nan 8.270 nan 0.000 0.433 101 E N 0.421 120.697 120.200 0.126 0.000 2.110 101 E HA -0.191 4.160 4.350 0.000 0.000 0.193 101 E C 2.045 178.702 176.600 0.094 0.000 0.988 101 E CA 1.135 57.599 56.400 0.107 0.000 0.804 101 E CB -0.078 29.649 29.700 0.045 0.000 0.745 101 E HN 0.371 nan 8.360 nan 0.000 0.458 102 A N 1.458 124.316 122.820 0.063 0.000 1.877 102 A HA -0.180 4.140 4.320 0.000 0.000 0.216 102 A C 2.131 179.779 177.584 0.107 0.000 1.186 102 A CA 1.042 53.124 52.037 0.075 0.000 0.620 102 A CB -0.422 18.606 19.000 0.047 0.000 0.822 102 A HN 0.107 nan 8.150 nan 0.000 0.443 103 I N -1.217 119.332 120.570 -0.035 0.000 2.127 103 I HA -0.217 3.953 4.170 0.000 0.000 0.241 103 I C 2.244 178.226 176.117 -0.225 0.000 1.075 103 I CA 1.580 62.713 61.300 -0.278 0.000 1.334 103 I CB -1.656 35.977 38.000 -0.612 0.000 1.040 103 I HN 0.323 nan 8.210 nan 0.000 0.405 104 F N 1.550 121.465 119.950 -0.057 0.000 2.699 104 F HA -0.108 4.419 4.527 0.000 0.000 0.298 104 F C 2.712 178.495 175.800 -0.027 0.000 1.154 104 F CA 0.920 58.904 58.000 -0.028 0.000 1.457 104 F CB -0.498 38.488 39.000 -0.022 0.000 1.106 104 F HN 0.142 nan 8.300 nan 0.000 0.585 105 S N -0.772 114.982 115.700 0.090 0.000 2.481 105 S HA -0.154 4.316 4.470 0.000 0.000 0.231 105 S C 1.536 175.960 174.600 -0.294 0.000 0.996 105 S CA 0.699 58.837 58.200 -0.103 0.000 0.942 105 S CB -0.895 62.185 63.200 -0.200 0.000 0.768 105 S HN 0.315 nan 8.310 nan 0.000 0.520 106 F N 1.749 121.620 119.950 -0.133 0.000 2.789 106 F HA 0.357 4.884 4.527 0.000 0.000 0.300 106 F C 0.690 176.447 175.800 -0.072 0.000 1.132 106 F CA -0.368 57.516 58.000 -0.194 0.000 1.404 106 F CB 0.029 38.843 39.000 -0.310 0.000 1.114 106 F HN -0.019 nan 8.300 nan 0.000 0.584 107 V N 1.018 120.993 119.914 0.100 0.000 2.479 107 V HA 0.498 4.618 4.120 0.000 0.000 0.281 107 V C 0.724 176.865 176.094 0.078 0.000 1.031 107 V CA 0.795 63.170 62.300 0.125 0.000 1.038 107 V CB 0.012 31.959 31.823 0.206 0.000 0.981 107 V HN 0.547 nan 8.190 nan 0.000 0.478 108 G N 5.415 114.250 108.800 0.058 0.000 2.204 108 G HA2 -0.003 3.957 3.960 0.000 0.000 0.153 108 G HA3 -0.003 3.957 3.960 0.000 0.000 0.153 108 G C -0.772 174.141 174.900 0.022 0.000 1.295 108 G CA -0.536 44.578 45.100 0.023 0.000 1.257 108 G HN 0.549 nan 8.290 nan 0.000 0.495 109 E N -0.512 119.720 120.200 0.053 0.000 2.312 109 E HA 0.663 5.013 4.350 0.000 0.000 0.267 109 E C -1.335 175.387 176.600 0.204 0.000 0.894 109 E CA -0.769 55.681 56.400 0.084 0.000 0.773 109 E CB 2.661 32.373 29.700 0.019 0.000 1.241 109 E HN 0.954 nan 8.360 nan 0.000 0.432 110 Y N -1.423 118.883 120.300 0.011 0.000 2.641 110 Y HA 0.302 4.852 4.550 0.000 0.000 0.333 110 Y C -1.778 174.150 175.900 0.047 0.000 1.174 110 Y CA -1.257 56.859 58.100 0.027 0.000 1.057 110 Y CB 1.125 39.617 38.460 0.054 0.000 1.322 110 Y HN 0.230 nan 8.280 nan 0.000 0.457 111 D N 3.484 123.857 120.400 -0.045 0.000 2.365 111 D HA 0.084 4.724 4.640 0.000 0.000 0.237 111 D C -0.912 175.236 176.300 -0.254 0.000 1.190 111 D CA 0.222 54.132 54.000 -0.150 0.000 0.867 111 D CB 1.592 42.381 40.800 -0.019 0.000 1.050 111 D HN 0.630 nan 8.370 nan 0.000 0.491 112 Q N 1.810 121.333 119.800 -0.463 0.000 2.241 112 Q HA 0.365 4.705 4.340 0.000 0.000 0.254 112 Q C -1.023 174.918 176.000 -0.099 0.000 0.917 112 Q CA -0.756 54.852 55.803 -0.325 0.000 0.919 112 Q CB 1.478 29.951 28.738 -0.442 0.000 1.237 112 Q HN 0.161 nan 8.270 nan 0.000 0.434 113 V N 6.324 126.224 119.914 -0.023 0.000 2.439 113 V HA 0.320 4.441 4.120 0.000 0.000 0.282 113 V C -2.145 173.896 176.094 -0.089 0.000 1.039 113 V CA -1.792 60.483 62.300 -0.043 0.000 0.913 113 V CB 1.218 33.023 31.823 -0.029 0.000 0.983 113 V HN 0.827 nan 8.190 nan 0.000 0.460 114 P HA 0.160 nan 4.420 nan 0.000 0.268 114 P C -2.442 174.596 177.300 -0.436 0.000 1.204 114 P CA -0.814 62.038 63.100 -0.414 0.000 0.768 114 P CB -0.055 31.467 31.700 -0.298 0.000 0.842 115 P HA -0.005 nan 4.420 nan 0.000 0.272 115 P C 0.326 177.348 177.300 -0.463 0.000 1.223 115 P CA 0.000 62.750 63.100 -0.584 0.000 0.784 115 P CB 0.739 32.071 31.700 -0.613 0.000 0.923 116 A N 2.175 124.729 122.820 -0.443 0.000 1.908 116 A HA -0.180 4.140 4.320 0.000 0.000 0.218 116 A C 0.803 178.224 177.584 -0.271 0.000 1.181 116 A CA 1.365 53.218 52.037 -0.307 0.000 0.627 116 A CB -1.545 17.309 19.000 -0.242 0.000 0.818 116 A HN 0.577 nan 8.150 nan 0.000 0.445 117 Y N 1.361 121.494 120.300 -0.277 0.000 2.594 117 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 117 Y C 0.793 176.671 175.900 -0.037 0.000 1.185 117 Y CA 0.243 58.282 58.100 -0.101 0.000 1.565 117 Y CB 0.025 38.419 38.460 -0.111 0.000 1.415 117 Y HN 0.355 nan 8.280 nan 0.000 0.488 118 S N -0.200 115.561 115.700 0.102 0.000 2.596 118 S HA 0.732 5.202 4.470 0.000 0.000 0.270 118 S C 0.182 174.925 174.600 0.238 0.000 1.155 118 S CA -0.583 57.724 58.200 0.178 0.000 0.827 118 S CB 1.319 64.496 63.200 -0.037 0.000 1.130 118 S HN 0.416 nan 8.310 nan 0.000 0.467 119 A N 0.429 123.425 122.820 0.294 0.000 2.259 119 A HA 0.269 4.589 4.320 0.000 0.000 0.208 119 A C 0.744 178.360 177.584 0.054 0.000 1.201 119 A CA 0.077 52.235 52.037 0.201 0.000 0.824 119 A CB -0.432 18.741 19.000 0.288 0.000 0.838 119 A HN 0.564 nan 8.150 nan 0.000 0.485 120 K N 1.539 121.971 120.400 0.053 0.000 2.469 120 K HA 0.104 4.424 4.320 0.000 0.000 0.274 120 K C -0.161 176.420 176.600 -0.031 0.000 0.983 120 K CA 0.396 56.699 56.287 0.026 0.000 0.974 120 K CB 0.452 32.960 32.500 0.012 0.000 0.913 120 K HN 0.244 nan 8.250 nan 0.000 0.493 121 K N 2.217 122.617 120.400 -0.000 0.000 2.159 121 K HA 0.118 4.438 4.320 0.000 0.000 0.266 121 K C 0.357 177.005 176.600 0.080 0.000 0.975 121 K CA -0.395 55.891 56.287 -0.001 0.000 0.865 121 K CB 1.157 33.651 32.500 -0.011 0.000 1.087 121 K HN 0.477 nan 8.250 nan 0.000 0.446 122 Y N 2.194 122.440 120.300 -0.089 0.000 2.453 122 Y HA 0.199 4.749 4.550 0.000 0.000 0.273 122 Y C -0.047 175.816 175.900 -0.062 0.000 1.130 122 Y CA 0.921 58.976 58.100 -0.075 0.000 1.271 122 Y CB 0.751 39.159 38.460 -0.088 0.000 1.253 122 Y HN 0.383 nan 8.280 nan 0.000 0.512 123 K N 0.316 120.584 120.400 -0.219 0.000 2.954 123 K HA 0.394 4.714 4.320 0.000 0.000 0.171 123 K C 0.064 176.578 176.600 -0.143 0.000 1.079 123 K CA 0.292 56.401 56.287 -0.296 0.000 0.908 123 K CB 0.540 32.781 32.500 -0.431 0.000 1.142 123 K HN 0.564 nan 8.250 nan 0.000 0.613 124 G N 1.208 109.950 108.800 -0.096 0.000 2.162 124 G HA2 -0.281 3.680 3.960 0.000 0.000 0.260 124 G HA3 -0.281 3.680 3.960 0.000 0.000 0.260 124 G C -0.231 174.630 174.900 -0.065 0.000 0.976 124 G CA 0.185 45.242 45.100 -0.071 0.000 0.655 124 G HN 0.485 nan 8.290 nan 0.000 0.533 125 E N -0.243 119.919 120.200 -0.063 0.000 2.317 125 E HA 0.493 4.843 4.350 0.000 0.000 0.270 125 E C 0.027 176.549 176.600 -0.130 0.000 0.885 125 E CA -1.175 55.174 56.400 -0.085 0.000 0.760 125 E CB 1.358 31.020 29.700 -0.064 0.000 1.227 125 E HN 0.088 nan 8.360 nan 0.000 0.434 126 R N 1.974 122.319 120.500 -0.257 0.000 2.543 126 R HA 0.150 4.490 4.340 0.000 0.000 0.277 126 R C 1.220 177.251 176.300 -0.448 0.000 1.074 126 R CA -0.055 55.773 56.100 -0.454 0.000 1.076 126 R CB 0.549 30.295 30.300 -0.922 0.000 0.993 126 R HN 0.615 nan 8.270 nan 0.000 0.459 127 L N 2.571 123.578 121.223 -0.361 0.000 2.141 127 L HA -0.208 4.132 4.340 0.000 0.000 0.209 127 L C 2.080 178.757 176.870 -0.322 0.000 1.094 127 L CA 1.572 56.243 54.840 -0.282 0.000 0.763 127 L CB -0.476 41.452 42.059 -0.219 0.000 0.908 127 L HN 0.683 nan 8.230 nan 0.000 0.437 128 Y N -0.533 119.639 120.300 -0.213 0.000 2.352 128 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 128 Y C 2.461 178.186 175.900 -0.291 0.000 1.136 128 Y CA 0.514 58.412 58.100 -0.337 0.000 1.227 128 Y CB -0.810 37.566 38.460 -0.140 0.000 0.991 128 Y HN -0.057 nan 8.280 nan 0.000 0.545 129 K N 1.703 121.989 120.400 -0.190 0.000 2.007 129 K HA -0.069 4.251 4.320 0.000 0.000 0.206 129 K C 1.877 178.412 176.600 -0.109 0.000 1.047 129 K CA 1.488 57.738 56.287 -0.060 0.000 0.937 129 K CB -0.622 31.784 32.500 -0.157 0.000 0.718 129 K HN 0.541 nan 8.250 nan 0.000 0.438 130 L N 0.834 121.959 121.223 -0.163 0.000 2.191 130 L HA -0.136 4.204 4.340 0.000 0.000 0.212 130 L C 2.626 179.397 176.870 -0.165 0.000 1.103 130 L CA 1.136 55.898 54.840 -0.130 0.000 0.769 130 L CB -0.436 41.554 42.059 -0.116 0.000 0.908 130 L HN 0.196 nan 8.230 nan 0.000 0.438 131 A N 0.136 122.791 122.820 -0.276 0.000 1.929 131 A HA -0.140 4.180 4.320 0.000 0.000 0.216 131 A C 2.366 179.790 177.584 -0.266 0.000 1.176 131 A CA 1.045 52.847 52.037 -0.392 0.000 0.628 131 A CB -0.327 18.139 19.000 -0.890 0.000 0.816 131 A HN 0.301 nan 8.150 nan 0.000 0.444 132 R N -0.007 120.371 120.500 -0.203 0.000 2.148 132 R HA -0.058 4.282 4.340 0.000 0.000 0.227 132 R C 1.314 177.612 176.300 -0.004 0.000 1.103 132 R CA 1.273 57.359 56.100 -0.022 0.000 0.983 132 R CB -0.156 30.164 30.300 0.035 0.000 0.874 132 R HN 0.627 nan 8.270 nan 0.000 0.451 133 E N -0.481 119.700 120.200 -0.033 0.000 2.502 133 E HA 0.042 4.392 4.350 0.000 0.000 0.194 133 E C 0.806 177.396 176.600 -0.017 0.000 1.062 133 E CA 0.370 56.759 56.400 -0.018 0.000 0.867 133 E CB 0.517 30.202 29.700 -0.024 0.000 0.888 133 E HN 0.534 nan 8.360 nan 0.000 0.510 134 G N 2.304 111.090 108.800 -0.022 0.000 2.195 134 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 134 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 134 G C 0.337 175.218 174.900 -0.032 0.000 0.984 134 G CA 0.124 45.217 45.100 -0.012 0.000 0.633 134 G HN 0.212 nan 8.290 nan 0.000 0.525 135 K N 0.946 121.313 120.400 -0.055 0.000 2.267 135 K HA 0.601 4.921 4.320 0.000 0.000 0.282 135 K C 0.073 176.607 176.600 -0.109 0.000 1.078 135 K CA -0.662 55.586 56.287 -0.065 0.000 0.903 135 K CB 0.086 32.555 32.500 -0.053 0.000 1.111 135 K HN 0.258 nan 8.250 nan 0.000 0.475 136 I N 6.018 126.527 120.570 -0.101 0.000 2.304 136 I HA 0.170 4.340 4.170 0.000 0.000 0.291 136 I C -0.399 175.616 176.117 -0.171 0.000 1.018 136 I CA -0.870 60.350 61.300 -0.134 0.000 1.260 136 I CB 0.909 38.859 38.000 -0.084 0.000 1.390 136 I HN 0.444 nan 8.210 nan 0.000 0.475 137 I N 6.515 126.938 120.570 -0.246 0.000 2.392 137 I HA 0.200 4.370 4.170 0.000 0.000 0.295 137 I C -0.055 175.885 176.117 -0.294 0.000 0.985 137 I CA -0.231 60.862 61.300 -0.345 0.000 1.221 137 I CB 1.112 38.765 38.000 -0.578 0.000 1.366 137 I HN 0.407 nan 8.210 nan 0.000 0.467 138 N N 6.390 124.935 118.700 -0.257 0.000 2.699 138 N HA 0.435 5.175 4.740 0.000 0.000 0.232 138 N C -0.881 174.520 175.510 -0.182 0.000 1.027 138 N CA -0.365 52.576 53.050 -0.182 0.000 0.920 138 N CB 0.496 38.913 38.487 -0.117 0.000 1.148 138 N HN 0.420 nan 8.380 nan 0.000 0.509 139 L N 2.422 123.536 121.223 -0.182 0.000 2.452 139 L HA 0.378 4.718 4.340 0.000 0.000 0.267 139 L C -1.468 175.361 176.870 -0.069 0.000 1.188 139 L CA -1.689 53.076 54.840 -0.125 0.000 0.821 139 L CB 0.150 42.146 42.059 -0.106 0.000 1.102 139 L HN 0.263 nan 8.230 nan 0.000 0.470 140 P HA 0.047 nan 4.420 nan 0.000 0.266 140 P C -2.502 174.783 177.300 -0.024 0.000 1.193 140 P CA -0.813 62.276 63.100 -0.019 0.000 0.770 140 P CB -0.460 31.241 31.700 0.001 0.000 0.836 141 P HA 0.152 nan 4.420 nan 0.000 0.272 141 P C -0.525 176.757 177.300 -0.031 0.000 1.230 141 P CA -0.013 63.066 63.100 -0.035 0.000 0.788 141 P CB 0.909 32.589 31.700 -0.034 0.000 0.949 142 K N 1.701 122.072 120.400 -0.047 0.000 2.292 142 K HA 0.297 4.617 4.320 0.000 0.000 0.257 142 K C -0.259 176.290 176.600 -0.084 0.000 0.940 142 K CA -1.008 55.257 56.287 -0.036 0.000 0.811 142 K CB 1.142 33.642 32.500 0.001 0.000 1.120 142 K HN 0.146 nan 8.250 nan 0.000 0.428 143 R N 3.674 124.138 120.500 -0.061 0.000 2.357 143 R HA 0.079 4.419 4.340 0.000 0.000 0.330 143 R C -0.433 175.818 176.300 -0.081 0.000 1.102 143 R CA -0.180 55.874 56.100 -0.077 0.000 0.974 143 R CB -0.313 29.968 30.300 -0.032 0.000 1.002 143 R HN 0.436 nan 8.270 nan 0.000 0.463 144 V N 0.712 120.535 119.914 -0.151 0.000 2.966 144 V HA 0.619 4.739 4.120 0.000 0.000 0.317 144 V C -0.359 175.682 176.094 -0.088 0.000 1.070 144 V CA -0.923 61.315 62.300 -0.104 0.000 1.008 144 V CB 1.855 33.608 31.823 -0.117 0.000 1.070 144 V HN 0.671 nan 8.190 nan 0.000 0.457 145 K N 2.111 122.440 120.400 -0.118 0.000 2.376 145 K HA 0.652 4.972 4.320 0.000 0.000 0.257 145 K C -1.714 174.684 176.600 -0.337 0.000 0.939 145 K CA -0.828 55.291 56.287 -0.279 0.000 0.809 145 K CB 1.611 33.793 32.500 -0.531 0.000 1.121 145 K HN 0.717 nan 8.250 nan 0.000 0.425 146 I N 5.991 126.465 120.570 -0.160 0.000 2.310 146 I HA 0.162 4.332 4.170 0.000 0.000 0.287 146 I C 0.321 176.407 176.117 -0.052 0.000 1.073 146 I CA -0.248 61.051 61.300 -0.001 0.000 1.216 146 I CB 0.413 38.508 38.000 0.158 0.000 1.415 146 I HN 0.689 nan 8.210 nan 0.000 0.480 147 F N 3.769 123.832 119.950 0.188 0.000 2.102 147 F HA -0.026 4.502 4.527 0.000 0.000 0.298 147 F C 1.338 177.250 175.800 0.187 0.000 1.105 147 F CA 1.023 59.121 58.000 0.164 0.000 1.239 147 F CB -0.152 38.935 39.000 0.145 0.000 0.991 147 F HN 0.331 nan 8.300 nan 0.000 0.474 148 K N -0.545 120.122 120.400 0.444 0.000 2.598 148 K HA 0.483 4.803 4.320 0.000 0.000 0.271 148 K C -1.876 175.074 176.600 0.584 0.000 0.947 148 K CA -0.474 56.073 56.287 0.434 0.000 0.854 148 K CB 1.507 34.201 32.500 0.323 0.000 1.401 148 K HN -0.061 nan 8.250 nan 0.000 0.415 149 I N 3.417 124.308 120.570 0.535 0.000 2.608 149 I HA 0.639 4.809 4.170 0.000 0.000 0.295 149 I C -1.048 175.466 176.117 0.661 0.000 1.049 149 I CA -0.588 60.944 61.300 0.387 0.000 1.063 149 I CB 1.550 39.375 38.000 -0.293 0.000 1.248 149 I HN 0.876 nan 8.210 nan 0.000 0.424 150 W N 3.432 124.842 121.300 0.183 0.000 2.871 150 W HA 0.490 5.150 4.660 0.000 0.000 0.416 150 W C -1.194 175.472 176.519 0.246 0.000 1.108 150 W CA -0.709 56.787 57.345 0.252 0.000 1.179 150 W CB 0.301 29.897 29.460 0.227 0.000 1.479 150 W HN 0.367 nan 8.180 nan 0.000 0.598 151 D N 0.496 121.120 120.400 0.374 0.000 2.689 151 D HA -0.147 4.493 4.640 0.000 0.000 0.237 151 D C -0.336 176.075 176.300 0.185 0.000 1.148 151 D CA 0.876 55.010 54.000 0.225 0.000 0.656 151 D CB -1.466 39.398 40.800 0.106 0.000 1.050 151 D HN 0.320 nan 8.370 nan 0.000 0.426 152 V N 0.862 120.905 119.914 0.215 0.000 2.470 152 V HA 0.184 4.304 4.120 0.000 0.000 0.276 152 V C 0.771 176.961 176.094 0.160 0.000 1.040 152 V CA -0.141 62.267 62.300 0.179 0.000 1.008 152 V CB 1.280 33.199 31.823 0.160 0.000 0.990 152 V HN 0.194 nan 8.190 nan 0.000 0.477 153 N N 4.471 123.255 118.700 0.141 0.000 2.346 153 N HA 0.585 5.325 4.740 0.000 0.000 0.289 153 N C -1.149 174.417 175.510 0.092 0.000 1.027 153 N CA -0.479 52.644 53.050 0.122 0.000 0.864 153 N CB 1.436 40.011 38.487 0.146 0.000 1.370 153 N HN 0.592 nan 8.380 nan 0.000 0.481 154 I N 2.216 122.833 120.570 0.078 0.000 2.382 154 I HA 0.295 4.465 4.170 0.000 0.000 0.286 154 I C -0.396 175.750 176.117 0.050 0.000 1.002 154 I CA -0.402 60.933 61.300 0.057 0.000 1.135 154 I CB 1.536 39.566 38.000 0.050 0.000 1.288 154 I HN 0.411 nan 8.210 nan 0.000 0.448 155 E N 5.621 125.847 120.200 0.043 0.000 3.037 155 E HA 0.440 4.790 4.350 0.000 0.000 0.220 155 E C 0.527 177.142 176.600 0.026 0.000 1.142 155 E CA -0.303 56.119 56.400 0.038 0.000 0.888 155 E CB 1.404 31.132 29.700 0.046 0.000 1.329 155 E HN 0.918 nan 8.360 nan 0.000 0.409 156 G N 3.359 112.171 108.800 0.021 0.000 2.559 156 G HA2 -0.438 3.522 3.960 0.000 0.000 0.282 156 G HA3 -0.438 3.522 3.960 0.000 0.000 0.282 156 G C 0.857 175.762 174.900 0.007 0.000 1.177 156 G CA 0.447 45.555 45.100 0.013 0.000 0.960 156 G HN 0.548 nan 8.290 nan 0.000 0.540 157 R N 0.825 121.326 120.500 0.002 0.000 2.254 157 R HA 0.318 4.658 4.340 0.000 0.000 0.195 157 R C -0.368 175.927 176.300 -0.009 0.000 0.957 157 R CA 0.818 56.914 56.100 -0.007 0.000 1.024 157 R CB 0.059 30.352 30.300 -0.012 0.000 0.952 157 R HN 0.341 nan 8.270 nan 0.000 0.484 158 D N 1.749 122.149 120.400 -0.001 0.000 2.316 158 D HA 0.228 4.868 4.640 0.000 0.000 0.245 158 D C -0.977 175.323 176.300 -0.000 0.000 1.171 158 D CA -0.134 53.863 54.000 -0.006 0.000 0.856 158 D CB 1.923 42.727 40.800 0.007 0.000 1.090 158 D HN -0.096 nan 8.370 nan 0.000 0.476 159 V N 1.950 121.855 119.914 -0.016 0.000 2.540 159 V HA 0.615 4.735 4.120 0.000 0.000 0.302 159 V C 0.196 176.254 176.094 -0.059 0.000 1.035 159 V CA -0.799 61.506 62.300 0.009 0.000 0.873 159 V CB 1.713 33.563 31.823 0.046 0.000 0.992 159 V HN 0.610 nan 8.190 nan 0.000 0.428 160 S N 4.212 119.870 115.700 -0.069 0.000 2.600 160 S HA 1.013 5.483 4.470 0.000 0.000 0.300 160 S C -0.920 173.572 174.600 -0.180 0.000 1.087 160 S CA -0.612 57.367 58.200 -0.368 0.000 0.965 160 S CB 2.485 65.455 63.200 -0.382 0.000 1.089 160 S HN 1.278 nan 8.310 nan 0.000 0.496 161 F N -2.034 117.585 119.950 -0.551 0.000 2.900 161 F HA 0.660 5.187 4.527 0.000 0.000 0.321 161 F C -1.285 174.194 175.800 -0.535 0.000 1.160 161 F CA -1.304 56.449 58.000 -0.412 0.000 0.890 161 F CB 0.845 39.650 39.000 -0.325 0.000 1.334 161 F HN 0.698 nan 8.300 nan 0.000 0.459 162 R N 1.091 121.379 120.500 -0.353 0.000 2.664 162 R HA 0.877 5.217 4.340 0.000 0.000 0.286 162 R C -1.545 174.442 176.300 -0.522 0.000 0.967 162 R CA -1.225 54.479 56.100 -0.660 0.000 0.933 162 R CB 2.494 32.022 30.300 -1.287 0.000 1.146 162 R HN 0.808 nan 8.270 nan 0.000 0.468 163 V N -0.989 118.806 119.914 -0.198 0.000 2.733 163 V HA 0.437 4.558 4.120 0.000 0.000 0.306 163 V C -0.892 175.434 176.094 0.388 0.000 1.084 163 V CA -1.052 61.366 62.300 0.196 0.000 0.905 163 V CB 1.832 33.830 31.823 0.292 0.000 1.010 163 V HN 0.825 nan 8.190 nan 0.000 0.424 164 E N 2.767 123.315 120.200 0.580 0.000 2.146 164 E HA 0.705 5.055 4.350 0.000 0.000 0.282 164 E C -1.405 175.545 176.600 0.582 0.000 0.989 164 E CA -0.477 56.247 56.400 0.541 0.000 0.799 164 E CB 1.928 31.931 29.700 0.506 0.000 1.088 164 E HN 0.749 nan 8.360 nan 0.000 0.397 165 V N 3.709 123.942 119.914 0.531 0.000 3.001 165 V HA 0.442 4.562 4.120 0.000 0.000 0.314 165 V C -0.388 176.023 176.094 0.529 0.000 1.099 165 V CA -0.434 62.162 62.300 0.495 0.000 0.989 165 V CB 2.333 34.372 31.823 0.360 0.000 1.040 165 V HN 0.940 nan 8.190 nan 0.000 0.434 166 S N 5.231 121.203 115.700 0.452 0.000 2.617 166 S HA 0.525 4.995 4.470 0.000 0.000 0.269 166 S C -2.616 172.127 174.600 0.239 0.000 1.292 166 S CA -1.100 57.362 58.200 0.436 0.000 1.010 166 S CB 1.149 64.514 63.200 0.275 0.000 0.944 166 S HN 0.645 nan 8.310 nan 0.000 0.536 167 P HA 0.194 nan 4.420 nan 0.000 0.266 167 P C 0.964 178.315 177.300 0.085 0.000 1.195 167 P CA 1.171 64.346 63.100 0.125 0.000 0.768 167 P CB 0.106 31.870 31.700 0.107 0.000 0.838 168 G N 1.679 110.504 108.800 0.042 0.000 2.157 168 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 168 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 168 G C 0.133 175.013 174.900 -0.034 0.000 0.979 168 G CA 0.131 45.228 45.100 -0.004 0.000 0.650 168 G HN 0.658 nan 8.290 nan 0.000 0.529 169 T N 0.891 115.436 114.554 -0.016 0.000 2.817 169 T HA 0.528 4.878 4.350 0.000 0.000 0.293 169 T C -0.417 174.221 174.700 -0.103 0.000 0.964 169 T CA 0.045 62.154 62.100 0.014 0.000 1.085 169 T CB 1.005 69.918 68.868 0.076 0.000 0.921 169 T HN 0.205 nan 8.240 nan 0.000 0.502 170 Y N 2.837 123.134 120.300 -0.005 0.000 2.335 170 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 170 Y C 1.296 177.153 175.900 -0.071 0.000 0.987 170 Y CA -1.240 56.842 58.100 -0.031 0.000 1.140 170 Y CB 0.586 39.060 38.460 0.024 0.000 1.173 170 Y HN 0.499 nan 8.280 nan 0.000 0.486 171 I N 1.882 122.393 120.570 -0.098 0.000 2.546 171 I HA -0.156 4.014 4.170 0.000 0.000 0.255 171 I C 2.241 178.351 176.117 -0.011 0.000 1.163 171 I CA 1.010 62.217 61.300 -0.155 0.000 1.457 171 I CB -0.651 37.095 38.000 -0.423 0.000 1.092 171 I HN 0.684 nan 8.210 nan 0.000 0.434 172 R N 0.980 121.541 120.500 0.101 0.000 2.083 172 R HA -0.122 4.218 4.340 0.000 0.000 0.237 172 R C 2.566 178.980 176.300 0.190 0.000 1.137 172 R CA 1.959 58.157 56.100 0.165 0.000 0.951 172 R CB -0.176 30.283 30.300 0.264 0.000 0.851 172 R HN 0.205 nan 8.270 nan 0.000 0.434 173 S N 0.456 116.311 115.700 0.259 0.000 2.383 173 S HA -0.071 4.399 4.470 0.000 0.000 0.227 173 S C 1.749 176.391 174.600 0.070 0.000 1.026 173 S CA 0.754 59.093 58.200 0.230 0.000 0.981 173 S CB -0.205 63.129 63.200 0.224 0.000 0.818 173 S HN 0.277 nan 8.310 nan 0.000 0.472 174 L N 0.896 122.152 121.223 0.055 0.000 2.012 174 L HA -0.204 4.136 4.340 0.000 0.000 0.210 174 L C 2.333 179.063 176.870 -0.232 0.000 1.073 174 L CA 1.493 56.286 54.840 -0.077 0.000 0.748 174 L CB -0.538 41.509 42.059 -0.020 0.000 0.891 174 L HN 0.425 nan 8.230 nan 0.000 0.431 175 C N -0.661 118.557 119.300 -0.137 0.000 2.413 175 C HA -0.221 4.239 4.460 0.000 0.000 0.276 175 C C 2.818 177.672 174.990 -0.226 0.000 1.236 175 C CA 0.562 59.487 59.018 -0.155 0.000 1.735 175 C CB -0.725 26.941 27.740 -0.124 0.000 2.031 175 C HN 0.531 nan 8.230 nan 0.000 0.474 176 M N 0.772 120.198 119.600 -0.290 0.000 2.108 176 M HA -0.133 4.347 4.480 0.000 0.000 0.261 176 M C 1.742 177.917 176.300 -0.208 0.000 1.066 176 M CA 1.760 56.838 55.300 -0.371 0.000 1.107 176 M CB -1.395 30.759 32.600 -0.744 0.000 1.356 176 M HN 0.408 nan 8.290 nan 0.000 0.406 177 D N 0.170 120.443 120.400 -0.211 0.000 2.117 177 D HA -0.063 4.577 4.640 0.000 0.000 0.198 177 D C 2.064 178.215 176.300 -0.247 0.000 0.982 177 D CA 1.129 55.023 54.000 -0.177 0.000 0.828 177 D CB -0.179 40.472 40.800 -0.248 0.000 0.967 177 D HN 0.387 nan 8.370 nan 0.000 0.464 178 I N 0.729 120.990 120.570 -0.516 0.000 2.315 178 I HA -0.105 4.065 4.170 0.000 0.000 0.248 178 I C 2.515 178.577 176.117 -0.091 0.000 1.117 178 I CA 1.057 62.152 61.300 -0.341 0.000 1.404 178 I CB -0.350 37.414 38.000 -0.392 0.000 1.071 178 I HN -0.013 nan 8.210 nan 0.000 0.419 179 G N 0.040 108.777 108.800 -0.106 0.000 2.402 179 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 179 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 179 G C 1.649 176.533 174.900 -0.028 0.000 1.162 179 G CA 0.515 45.572 45.100 -0.071 0.000 0.777 179 G HN 0.355 nan 8.290 nan 0.000 0.539 180 Y N 1.440 121.692 120.300 -0.081 0.000 2.224 180 Y HA -0.086 4.464 4.550 0.000 0.000 0.289 180 Y C 2.753 178.655 175.900 0.004 0.000 1.146 180 Y CA 2.078 60.157 58.100 -0.036 0.000 1.182 180 Y CB -0.015 38.432 38.460 -0.021 0.000 0.983 180 Y HN 0.181 nan 8.280 nan 0.000 0.524 181 K N 0.536 121.030 120.400 0.156 0.000 2.097 181 K HA -0.117 4.203 4.320 0.000 0.000 0.206 181 K C 1.750 178.339 176.600 -0.019 0.000 1.049 181 K CA 1.699 58.057 56.287 0.118 0.000 0.933 181 K CB -0.554 32.103 32.500 0.261 0.000 0.717 181 K HN 0.478 nan 8.250 nan 0.000 0.442 182 L N -0.997 120.205 121.223 -0.035 0.000 2.478 182 L HA 0.108 4.448 4.340 0.000 0.000 0.223 182 L C 1.142 177.946 176.870 -0.110 0.000 1.140 182 L CA 0.622 55.427 54.840 -0.058 0.000 0.842 182 L CB -0.197 41.835 42.059 -0.045 0.000 0.953 182 L HN 0.607 nan 8.230 nan 0.000 0.452 183 G N -0.333 108.352 108.800 -0.191 0.000 2.143 183 G HA2 -0.339 3.622 3.960 0.000 0.000 0.248 183 G HA3 -0.339 3.622 3.960 0.000 0.000 0.248 183 G C 0.660 175.458 174.900 -0.170 0.000 0.991 183 G CA 0.324 45.274 45.100 -0.250 0.000 0.689 183 G HN 0.548 nan 8.290 nan 0.000 0.522 184 c N -1.234 117.290 118.600 -0.126 0.000 3.785 184 c HA 0.703 5.273 4.570 0.000 0.000 0.312 184 c C 1.456 175.500 174.090 -0.077 0.000 1.566 184 c CA 0.164 56.440 56.329 -0.089 0.000 1.837 184 c CB -0.374 42.096 42.510 -0.068 0.000 2.826 184 c HN 2.426 nan 8.230 nan 0.000 0.667 185 G N 0.993 109.744 108.800 -0.082 0.000 2.731 185 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 185 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 185 G C -0.537 174.306 174.900 -0.096 0.000 1.395 185 G CA -0.189 44.863 45.100 -0.081 0.000 0.870 185 G HN 2.388 nan 8.290 nan 0.000 0.591 186 A N 0.589 123.329 122.820 -0.134 0.000 2.589 186 A HA 0.968 5.288 4.320 0.000 0.000 0.296 186 A C -0.218 177.255 177.584 -0.185 0.000 1.062 186 A CA 0.441 52.397 52.037 -0.134 0.000 0.686 186 A CB 1.957 20.887 19.000 -0.116 0.000 1.282 186 A HN 1.745 nan 8.150 nan 0.000 0.404 187 T N 1.246 115.709 114.554 -0.151 0.000 2.886 187 T HA 0.658 5.008 4.350 0.000 0.000 0.292 187 T C -0.003 174.621 174.700 -0.126 0.000 1.012 187 T CA 0.238 62.240 62.100 -0.163 0.000 0.982 187 T CB 1.653 70.436 68.868 -0.142 0.000 1.018 187 T HN 1.580 nan 8.240 nan 0.000 0.451 188 A N 2.176 124.922 122.820 -0.123 0.000 2.396 188 A HA 0.443 4.763 4.320 0.000 0.000 0.279 188 A C 1.398 178.975 177.584 -0.011 0.000 1.165 188 A CA -0.393 51.611 52.037 -0.055 0.000 0.824 188 A CB -0.207 18.808 19.000 0.025 0.000 1.100 188 A HN 0.961 nan 8.150 nan 0.000 0.516 189 V N -0.135 119.818 119.914 0.065 0.000 3.431 189 V HA 0.325 4.445 4.120 0.000 0.000 0.253 189 V C 0.365 176.644 176.094 0.309 0.000 1.184 189 V CA 0.682 63.059 62.300 0.129 0.000 1.104 189 V CB -0.615 31.236 31.823 0.047 0.000 0.799 189 V HN 0.734 nan 8.190 nan 0.000 0.462 190 E N 0.232 120.583 120.200 0.252 0.000 2.308 190 E HA 0.695 5.045 4.350 0.000 0.000 0.275 190 E C -2.029 174.578 176.600 0.011 0.000 0.890 190 E CA -0.595 55.895 56.400 0.151 0.000 0.754 190 E CB 2.906 32.725 29.700 0.199 0.000 1.207 190 E HN 0.210 nan 8.360 nan 0.000 0.426 191 L N 2.788 123.893 121.223 -0.197 0.000 2.476 191 L HA 0.466 4.806 4.340 0.000 0.000 0.269 191 L C -1.905 174.944 176.870 -0.036 0.000 0.965 191 L CA -0.662 54.086 54.840 -0.153 0.000 0.845 191 L CB 2.040 43.922 42.059 -0.294 0.000 1.259 191 L HN 0.374 nan 8.230 nan 0.000 0.403 192 V N 5.042 125.069 119.914 0.187 0.000 2.409 192 V HA 0.491 4.611 4.120 0.000 0.000 0.290 192 V C -0.002 176.191 176.094 0.166 0.000 1.017 192 V CA -0.649 61.753 62.300 0.169 0.000 0.841 192 V CB 1.584 33.526 31.823 0.199 0.000 1.003 192 V HN 0.710 nan 8.190 nan 0.000 0.426 193 R N 3.184 123.706 120.500 0.037 0.000 2.272 193 R HA 0.231 4.571 4.340 0.000 0.000 0.334 193 R C 0.863 177.052 176.300 -0.184 0.000 1.117 193 R CA 0.006 55.920 56.100 -0.309 0.000 0.966 193 R CB 0.419 30.517 30.300 -0.337 0.000 1.049 193 R HN 0.776 nan 8.270 nan 0.000 0.477 194 E N 1.405 121.511 120.200 -0.158 0.000 2.371 194 E HA -0.023 4.327 4.350 0.000 0.000 0.194 194 E C -0.278 176.291 176.600 -0.050 0.000 1.012 194 E CA 0.462 56.833 56.400 -0.047 0.000 0.860 194 E CB 0.359 30.070 29.700 0.018 0.000 0.811 194 E HN 0.644 nan 8.360 nan 0.000 0.502 195 S N -0.820 114.805 115.700 -0.125 0.000 2.556 195 S HA 0.339 4.809 4.470 0.000 0.000 0.280 195 S C -0.973 173.571 174.600 -0.094 0.000 1.141 195 S CA -1.043 57.120 58.200 -0.061 0.000 0.883 195 S CB 1.752 64.943 63.200 -0.015 0.000 1.103 195 S HN -0.099 nan 8.310 nan 0.000 0.453 196 V N 3.194 123.105 119.914 -0.005 0.000 2.325 196 V HA 0.769 4.890 4.120 0.000 0.000 0.280 196 V C 1.283 177.408 176.094 0.052 0.000 1.016 196 V CA 0.653 62.969 62.300 0.026 0.000 0.818 196 V CB 0.107 31.982 31.823 0.086 0.000 1.019 196 V HN 1.902 nan 8.190 nan 0.000 0.434 197 G N 7.357 116.120 108.800 -0.062 0.000 2.561 197 G HA2 -0.208 3.752 3.960 0.000 0.000 0.289 197 G HA3 -0.208 3.752 3.960 0.000 0.000 0.289 197 G C -0.930 173.855 174.900 -0.193 0.000 1.169 197 G CA 0.387 45.364 45.100 -0.204 0.000 0.980 197 G HN 0.592 nan 8.290 nan 0.000 0.550 198 P HA 0.140 nan 4.420 nan 0.000 0.251 198 P C 0.010 177.152 177.300 -0.263 0.000 1.223 198 P CA 0.581 63.522 63.100 -0.264 0.000 0.796 198 P CB 0.063 31.599 31.700 -0.273 0.000 1.068 199 H N 1.244 120.351 119.070 0.061 0.000 2.668 199 H HA 0.239 4.795 4.556 0.000 0.000 0.303 199 H C 0.926 176.271 175.328 0.028 0.000 1.074 199 H CA 0.292 56.380 56.048 0.067 0.000 1.406 199 H CB 0.730 30.553 29.762 0.101 0.000 1.442 199 H HN 0.100 nan 8.280 nan 0.000 0.482 200 T N -0.711 113.916 114.554 0.121 0.000 2.948 200 T HA 0.279 4.629 4.350 0.000 0.000 0.285 200 T C 1.488 176.227 174.700 0.065 0.000 1.019 200 T CA -0.944 61.196 62.100 0.067 0.000 1.013 200 T CB 1.395 70.288 68.868 0.042 0.000 1.117 200 T HN 0.534 nan 8.240 nan 0.000 0.533 201 I N 0.211 120.808 120.570 0.044 0.000 2.493 201 I HA -0.078 4.092 4.170 0.000 0.000 0.254 201 I C 2.069 178.192 176.117 0.011 0.000 1.160 201 I CA 1.328 62.658 61.300 0.051 0.000 1.445 201 I CB -0.099 37.931 38.000 0.049 0.000 1.086 201 I HN 0.751 nan 8.210 nan 0.000 0.433 202 E N 0.966 121.167 120.200 0.003 0.000 2.153 202 E HA -0.239 4.111 4.350 0.000 0.000 0.194 202 E C 1.828 178.426 176.600 -0.004 0.000 0.988 202 E CA 1.386 57.777 56.400 -0.015 0.000 0.811 202 E CB -0.023 29.674 29.700 -0.005 0.000 0.746 202 E HN 0.614 nan 8.360 nan 0.000 0.466 203 E N 0.327 120.544 120.200 0.027 0.000 2.318 203 E HA 0.024 4.374 4.350 0.000 0.000 0.193 203 E C 0.574 177.195 176.600 0.035 0.000 0.998 203 E CA 0.299 56.723 56.400 0.040 0.000 0.859 203 E CB 0.133 29.883 29.700 0.083 0.000 0.812 203 E HN 0.120 nan 8.360 nan 0.000 0.492 204 S N 1.093 116.819 115.700 0.043 0.000 2.559 204 S HA 0.095 4.565 4.470 0.000 0.000 0.282 204 S C -0.161 174.465 174.600 0.043 0.000 1.336 204 S CA -0.524 57.714 58.200 0.064 0.000 1.037 204 S CB 0.822 64.109 63.200 0.144 0.000 0.853 204 S HN 0.154 nan 8.310 nan 0.000 0.523 205 L N 2.109 123.369 121.223 0.062 0.000 2.385 205 L HA 0.507 4.847 4.340 0.000 0.000 0.273 205 L C -0.568 176.362 176.870 0.100 0.000 0.990 205 L CA -0.495 54.371 54.840 0.043 0.000 0.821 205 L CB 1.773 43.836 42.059 0.006 0.000 1.279 205 L HN 0.870 nan 8.230 nan 0.000 0.412 206 N N 3.599 122.373 118.700 0.125 0.000 2.448 206 N HA 0.044 4.784 4.740 0.000 0.000 0.250 206 N C 1.197 176.756 175.510 0.082 0.000 1.136 206 N CA 0.325 53.503 53.050 0.214 0.000 0.953 206 N CB 1.016 39.662 38.487 0.266 0.000 1.251 206 N HN 0.670 nan 8.380 nan 0.000 0.502 207 V N 2.365 122.252 119.914 -0.045 0.000 2.469 207 V HA -0.182 3.938 4.120 0.000 0.000 0.251 207 V C 1.645 177.656 176.094 -0.139 0.000 1.064 207 V CA 1.286 63.493 62.300 -0.156 0.000 1.066 207 V CB -1.126 30.515 31.823 -0.303 0.000 0.667 207 V HN 0.347 nan 8.190 nan 0.000 0.461 208 F N 1.639 121.600 119.950 0.017 0.000 2.269 208 F HA -0.003 4.524 4.527 0.000 0.000 0.301 208 F C 2.526 178.335 175.800 0.014 0.000 1.082 208 F CA 1.973 59.980 58.000 0.012 0.000 1.360 208 F CB -0.384 38.625 39.000 0.016 0.000 1.041 208 F HN 0.303 nan 8.300 nan 0.000 0.512 209 E N -0.727 119.586 120.200 0.188 0.000 2.473 209 E HA 0.309 4.659 4.350 0.000 0.000 0.204 209 E C 0.674 177.307 176.600 0.056 0.000 0.994 209 E CA 0.033 56.498 56.400 0.109 0.000 0.945 209 E CB 0.296 30.054 29.700 0.095 0.000 0.990 209 E HN 0.178 nan 8.360 nan 0.000 0.493 210 A N 1.498 124.340 122.820 0.037 0.000 2.293 210 A HA 0.679 4.999 4.320 0.000 0.000 0.302 210 A C 0.001 177.585 177.584 -0.000 0.000 1.119 210 A CA -0.327 51.716 52.037 0.009 0.000 0.823 210 A CB 0.720 19.717 19.000 -0.006 0.000 1.097 210 A HN 0.172 nan 8.150 nan 0.000 0.491 211 A N 2.074 124.891 122.820 -0.004 0.000 2.279 211 A HA 0.664 4.984 4.320 0.000 0.000 0.303 211 A C -1.644 175.929 177.584 -0.018 0.000 1.108 211 A CA -1.632 50.400 52.037 -0.008 0.000 0.830 211 A CB 0.027 19.025 19.000 -0.005 0.000 1.106 211 A HN 0.535 nan 8.150 nan 0.000 0.493 212 P HA -0.218 nan 4.420 nan 0.000 0.217 212 P C 0.752 178.036 177.300 -0.027 0.000 1.151 212 P CA 1.852 64.935 63.100 -0.028 0.000 0.849 212 P CB 0.203 31.888 31.700 -0.025 0.000 0.787 213 E N -0.453 119.735 120.200 -0.021 0.000 2.031 213 E HA -0.214 4.136 4.350 0.000 0.000 0.193 213 E C 2.061 178.649 176.600 -0.020 0.000 0.994 213 E CA 1.363 57.751 56.400 -0.019 0.000 0.800 213 E CB -0.877 28.815 29.700 -0.014 0.000 0.752 213 E HN 0.436 nan 8.360 nan 0.000 0.447 214 E N 0.497 120.686 120.200 -0.018 0.000 2.077 214 E HA -0.169 4.181 4.350 0.000 0.000 0.193 214 E C 1.972 178.557 176.600 -0.024 0.000 0.989 214 E CA 1.089 57.478 56.400 -0.018 0.000 0.800 214 E CB -0.125 29.566 29.700 -0.014 0.000 0.746 214 E HN 0.251 nan 8.360 nan 0.000 0.452 215 I N 0.895 121.446 120.570 -0.032 0.000 2.286 215 I HA -0.218 3.952 4.170 0.000 0.000 0.248 215 I C 2.642 178.733 176.117 -0.043 0.000 1.115 215 I CA 1.168 62.443 61.300 -0.042 0.000 1.392 215 I CB -0.340 37.626 38.000 -0.057 0.000 1.065 215 I HN 0.252 nan 8.210 nan 0.000 0.418 216 E N 1.137 121.313 120.200 -0.041 0.000 2.072 216 E HA -0.198 4.152 4.350 0.000 0.000 0.191 216 E C 1.559 178.138 176.600 -0.034 0.000 0.985 216 E CA 1.024 57.399 56.400 -0.042 0.000 0.801 216 E CB 0.088 29.764 29.700 -0.040 0.000 0.750 216 E HN 0.454 nan 8.360 nan 0.000 0.452 217 N N 0.391 119.076 118.700 -0.026 0.000 2.515 217 N HA -0.074 4.666 4.740 0.000 0.000 0.185 217 N C 1.431 176.932 175.510 -0.015 0.000 1.109 217 N CA 0.446 53.485 53.050 -0.018 0.000 0.903 217 N CB 0.030 38.508 38.487 -0.014 0.000 0.969 217 N HN -0.007 nan 8.380 nan 0.000 0.450 218 R N 0.426 120.914 120.500 -0.020 0.000 2.254 218 R HA 0.308 4.648 4.340 0.000 0.000 0.195 218 R C 0.254 176.542 176.300 -0.019 0.000 0.957 218 R CA -0.062 56.029 56.100 -0.016 0.000 1.024 218 R CB 0.082 30.371 30.300 -0.020 0.000 0.952 218 R HN 0.098 nan 8.270 nan 0.000 0.484 219 I N 2.027 122.580 120.570 -0.028 0.000 2.668 219 I HA -0.047 4.123 4.170 0.000 0.000 0.285 219 I C 0.108 176.216 176.117 -0.015 0.000 1.168 219 I CA 0.355 61.636 61.300 -0.032 0.000 1.424 219 I CB 0.457 38.431 38.000 -0.042 0.000 1.377 219 I HN 0.015 nan 8.210 nan 0.000 0.560 220 I N 9.652 130.217 120.570 -0.009 0.000 2.379 220 I HA 0.159 4.330 4.170 0.000 0.000 0.290 220 I C -1.699 174.423 176.117 0.008 0.000 1.063 220 I CA -1.718 59.591 61.300 0.016 0.000 1.351 220 I CB 0.398 38.426 38.000 0.047 0.000 1.410 220 I HN 0.350 nan 8.210 nan 0.000 0.505 221 P HA 0.005 nan 4.420 nan 0.000 0.269 221 P C 0.882 178.168 177.300 -0.023 0.000 1.217 221 P CA -0.127 62.972 63.100 -0.001 0.000 0.783 221 P CB 1.115 32.819 31.700 0.006 0.000 0.898 222 L N 0.977 122.156 121.223 -0.073 0.000 2.081 222 L HA -0.236 4.104 4.340 0.000 0.000 0.212 222 L C 2.279 179.062 176.870 -0.145 0.000 1.080 222 L CA 1.853 56.580 54.840 -0.189 0.000 0.754 222 L CB -0.817 41.001 42.059 -0.402 0.000 0.893 222 L HN 0.356 nan 8.230 nan 0.000 0.433 223 E N -0.226 119.949 120.200 -0.040 0.000 2.265 223 E HA -0.151 4.199 4.350 0.000 0.000 0.196 223 E C 1.354 178.041 176.600 0.146 0.000 0.996 223 E CA 0.866 57.348 56.400 0.137 0.000 0.832 223 E CB 0.026 29.818 29.700 0.153 0.000 0.756 223 E HN 0.144 nan 8.360 nan 0.000 0.491 224 K N -0.358 120.073 120.400 0.051 0.000 2.514 224 K HA 0.215 4.535 4.320 0.000 0.000 0.207 224 K C -0.549 176.077 176.600 0.042 0.000 1.035 224 K CA -0.108 56.206 56.287 0.045 0.000 1.113 224 K CB 0.173 32.697 32.500 0.040 0.000 0.846 224 K HN 0.085 nan 8.250 nan 0.000 0.491 225 C N 0.176 119.474 119.300 -0.004 0.000 2.349 225 C HA 0.414 4.874 4.460 0.000 0.000 0.361 225 C C 1.375 176.222 174.990 -0.238 0.000 1.189 225 C CA -0.839 58.170 59.018 -0.015 0.000 2.155 225 C CB 0.182 27.932 27.740 0.017 0.000 2.336 225 C HN 0.611 nan 8.230 nan 0.000 0.540 226 L N 0.602 121.526 121.223 -0.498 0.000 3.737 226 L HA -0.219 4.121 4.340 0.000 0.000 0.418 226 L C 1.496 177.690 176.870 -1.127 0.000 1.216 226 L CA 0.302 54.316 54.840 -1.376 0.000 0.915 226 L CB -1.397 40.081 42.059 -0.969 0.000 1.834 226 L HN 0.838 nan 8.230 nan 0.000 0.943 227 E N 0.957 120.841 120.200 -0.526 0.000 2.253 227 E HA -0.229 4.121 4.350 0.000 0.000 0.202 227 E C 1.542 178.093 176.600 -0.082 0.000 1.014 227 E CA 2.573 58.882 56.400 -0.152 0.000 0.823 227 E CB -0.106 29.634 29.700 0.066 0.000 0.736 227 E HN 0.796 nan 8.360 nan 0.000 0.478 228 W N -0.383 120.909 121.300 -0.014 0.000 3.180 228 W HA 0.279 4.939 4.660 0.000 0.000 0.254 228 W C -0.424 176.094 176.519 -0.001 0.000 1.318 228 W CA -0.361 56.976 57.345 -0.013 0.000 1.608 228 W CB -0.393 29.050 29.460 -0.028 0.000 1.124 228 W HN -0.194 nan 8.180 nan 0.000 0.694 229 L N 2.493 123.538 121.223 -0.297 0.000 2.325 229 L HA 0.467 4.807 4.340 0.000 0.000 0.279 229 L C -1.883 174.961 176.870 -0.043 0.000 1.054 229 L CA -2.414 52.332 54.840 -0.156 0.000 0.804 229 L CB 0.726 42.591 42.059 -0.323 0.000 1.200 229 L HN -0.426 nan 8.230 nan 0.000 0.436 230 P HA 0.019 nan 4.420 nan 0.000 0.266 230 P C -1.132 176.211 177.300 0.072 0.000 1.193 230 P CA 0.041 63.200 63.100 0.098 0.000 0.770 230 P CB 0.403 32.218 31.700 0.192 0.000 0.836 231 R N 1.229 121.803 120.500 0.123 0.000 2.873 231 R HA 0.840 5.180 4.340 0.000 0.000 0.264 231 R C -1.218 175.180 176.300 0.163 0.000 1.026 231 R CA -1.122 55.080 56.100 0.170 0.000 1.002 231 R CB 1.376 31.842 30.300 0.278 0.000 1.174 231 R HN 0.255 nan 8.270 nan 0.000 0.488 232 V N -1.496 118.519 119.914 0.167 0.000 2.932 232 V HA 0.693 4.813 4.120 0.000 0.000 0.307 232 V C -1.149 175.029 176.094 0.139 0.000 1.147 232 V CA -0.961 61.407 62.300 0.113 0.000 0.951 232 V CB 1.648 33.478 31.823 0.011 0.000 1.031 232 V HN 0.647 nan 8.190 nan 0.000 0.426 233 V N 5.150 125.120 119.914 0.092 0.000 2.487 233 V HA 0.847 4.967 4.120 0.000 0.000 0.298 233 V C -0.164 175.912 176.094 -0.030 0.000 1.028 233 V CA 0.061 62.407 62.300 0.077 0.000 0.860 233 V CB 1.874 33.742 31.823 0.075 0.000 0.991 233 V HN 1.618 nan 8.190 nan 0.000 0.427 234 V N 4.331 124.212 119.914 -0.055 0.000 2.975 234 V HA 0.674 4.794 4.120 0.000 0.000 0.318 234 V C 0.111 176.127 176.094 -0.131 0.000 1.077 234 V CA -0.852 61.338 62.300 -0.183 0.000 1.000 234 V CB 1.516 33.266 31.823 -0.123 0.000 1.066 234 V HN 0.890 nan 8.190 nan 0.000 0.452 235 H N 2.017 121.110 119.070 0.038 0.000 2.972 235 H HA 0.081 4.637 4.556 0.000 0.000 0.343 235 H C 0.900 176.246 175.328 0.031 0.000 1.054 235 H CA 0.385 56.454 56.048 0.035 0.000 1.412 235 H CB 0.805 30.586 29.762 0.031 0.000 1.385 235 H HN 0.758 nan 8.280 nan 0.000 0.600 236 Q N 2.258 122.150 119.800 0.154 0.000 2.368 236 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 236 Q C 1.065 177.114 176.000 0.081 0.000 0.982 236 Q CA 1.205 57.062 55.803 0.091 0.000 0.884 236 Q CB 0.180 28.961 28.738 0.071 0.000 0.933 236 Q HN 0.711 nan 8.270 nan 0.000 0.460 237 E N -1.052 119.211 120.200 0.106 0.000 2.112 237 E HA -0.039 4.311 4.350 0.000 0.000 0.190 237 E C 1.775 178.420 176.600 0.074 0.000 0.979 237 E CA 0.943 57.389 56.400 0.077 0.000 0.814 237 E CB 0.144 29.884 29.700 0.068 0.000 0.762 237 E HN 0.128 nan 8.360 nan 0.000 0.460 238 S N 0.648 116.406 115.700 0.098 0.000 2.561 238 S HA -0.041 4.429 4.470 0.000 0.000 0.225 238 S C 1.659 176.278 174.600 0.032 0.000 0.977 238 S CA 0.566 58.805 58.200 0.064 0.000 0.926 238 S CB -0.131 63.106 63.200 0.061 0.000 0.769 238 S HN 0.252 nan 8.310 nan 0.000 0.533 239 T N 2.855 117.431 114.554 0.036 0.000 2.452 239 T HA -0.172 4.178 4.350 0.000 0.000 0.251 239 T C 1.834 176.540 174.700 0.010 0.000 1.232 239 T CA 1.075 63.188 62.100 0.022 0.000 1.226 239 T CB -0.343 68.543 68.868 0.030 0.000 0.864 239 T HN 0.154 nan 8.240 nan 0.000 0.399 240 K N 0.964 121.371 120.400 0.013 0.000 2.366 240 K HA -0.063 4.257 4.320 0.000 0.000 0.202 240 K C 2.139 178.739 176.600 0.000 0.000 1.045 240 K CA 1.020 57.310 56.287 0.006 0.000 0.934 240 K CB -0.520 31.986 32.500 0.009 0.000 0.746 240 K HN 0.474 nan 8.250 nan 0.000 0.470 241 M N -0.425 119.177 119.600 0.003 0.000 2.134 241 M HA -0.083 4.397 4.480 0.000 0.000 0.262 241 M C 1.852 178.142 176.300 -0.016 0.000 1.076 241 M CA 1.368 56.669 55.300 0.000 0.000 1.143 241 M CB 0.031 32.639 32.600 0.013 0.000 1.346 241 M HN -0.014 nan 8.290 nan 0.000 0.421 242 I N 0.333 120.888 120.570 -0.025 0.000 2.286 242 I HA -0.163 4.007 4.170 0.000 0.000 0.245 242 I C 1.226 177.311 176.117 -0.054 0.000 1.104 242 I CA 0.409 61.678 61.300 -0.051 0.000 1.397 242 I CB -0.306 37.656 38.000 -0.063 0.000 1.072 242 I HN 0.267 nan 8.210 nan 0.000 0.417 243 L N 2.147 123.348 121.223 -0.036 0.000 2.858 243 L HA 0.058 4.398 4.340 0.000 0.000 0.243 243 L C 0.644 177.494 176.870 -0.032 0.000 1.416 243 L CA 0.787 55.607 54.840 -0.033 0.000 1.182 243 L CB -1.204 40.848 42.059 -0.013 0.000 1.564 243 L HN 0.297 nan 8.230 nan 0.000 0.436 244 N N -1.735 116.939 118.700 -0.043 0.000 2.476 244 N HA 0.021 4.761 4.740 0.000 0.000 0.316 244 N C 0.350 175.835 175.510 -0.043 0.000 0.663 244 N CA 0.790 53.819 53.050 -0.036 0.000 0.597 244 N CB 0.260 38.734 38.487 -0.021 0.000 2.414 244 N HN 0.362 nan 8.380 nan 0.000 1.255 245 G N 0.680 109.454 108.800 -0.044 0.000 2.619 245 G HA2 0.439 4.399 3.960 0.000 0.000 0.146 245 G HA3 0.439 4.399 3.960 0.000 0.000 0.146 245 G C -0.560 174.313 174.900 -0.046 0.000 1.192 245 G CA 1.157 46.230 45.100 -0.045 0.000 1.063 245 G HN 1.108 nan 8.290 nan 0.000 0.538 246 S N -1.748 113.934 115.700 -0.031 0.000 3.238 246 S HA -0.121 4.349 4.470 0.000 0.000 0.635 246 S C 0.081 174.642 174.600 -0.065 0.000 2.771 246 S CA 1.586 59.772 58.200 -0.024 0.000 2.973 246 S CB -1.007 62.189 63.200 -0.007 0.000 0.332 246 S HN 1.328 nan 8.310 nan 0.000 1.788 247 Q N -0.057 119.681 119.800 -0.103 0.000 3.353 247 Q HA 0.750 5.090 4.340 0.000 0.000 0.302 247 Q C -0.399 175.411 176.000 -0.318 0.000 0.991 247 Q CA -0.605 55.062 55.803 -0.227 0.000 0.827 247 Q CB 0.732 29.288 28.738 -0.302 0.000 1.694 247 Q HN 0.804 nan 8.270 nan 0.000 0.458 248 I N 1.818 122.109 120.570 -0.466 0.000 2.439 248 I HA 0.299 4.469 4.170 0.000 0.000 0.285 248 I C -0.776 175.050 176.117 -0.485 0.000 1.021 248 I CA -0.477 60.605 61.300 -0.363 0.000 1.091 248 I CB 1.231 39.089 38.000 -0.236 0.000 1.242 248 I HN 0.272 nan 8.210 nan 0.000 0.439 249 H N 5.838 124.889 119.070 -0.032 0.000 2.569 249 H HA 0.328 4.884 4.556 0.000 0.000 0.357 249 H C 0.864 176.185 175.328 -0.013 0.000 1.153 249 H CA -0.747 55.290 56.048 -0.018 0.000 1.193 249 H CB 2.918 32.676 29.762 -0.007 0.000 1.602 249 H HN 0.576 nan 8.280 nan 0.000 0.523 250 L N 0.805 122.114 121.223 0.143 0.000 2.186 250 L HA -0.267 4.073 4.340 0.000 0.000 0.221 250 L C 1.107 178.015 176.870 0.064 0.000 1.087 250 L CA 1.805 56.690 54.840 0.075 0.000 0.794 250 L CB 0.044 42.144 42.059 0.068 0.000 0.893 250 L HN 0.612 nan 8.230 nan 0.000 0.442 251 E N -1.335 118.919 120.200 0.090 0.000 3.012 251 E HA 0.158 4.508 4.350 0.000 0.000 0.228 251 E C 0.632 177.313 176.600 0.134 0.000 1.184 251 E CA -0.135 56.329 56.400 0.107 0.000 1.407 251 E CB 0.268 30.026 29.700 0.097 0.000 1.438 251 E HN 0.399 nan 8.360 nan 0.000 0.435 252 M N 0.031 119.666 119.600 0.059 0.000 1.999 252 M HA 0.192 4.672 4.480 0.000 0.000 0.312 252 M C 0.270 176.401 176.300 -0.282 0.000 0.982 252 M CA -0.170 55.125 55.300 -0.008 0.000 1.125 252 M CB 0.667 33.270 32.600 0.005 0.000 2.053 252 M HN 0.142 nan 8.290 nan 0.000 0.703 253 L N 0.985 122.111 121.223 -0.163 0.000 2.444 253 L HA 0.065 4.405 4.340 0.000 0.000 0.251 253 L C 1.164 177.887 176.870 -0.245 0.000 1.247 253 L CA 0.764 55.502 54.840 -0.170 0.000 0.825 253 L CB 0.026 42.043 42.059 -0.069 0.000 1.129 253 L HN 0.250 nan 8.230 nan 0.000 0.527 254 K N -1.188 119.146 120.400 -0.109 0.000 2.706 254 K HA 0.224 4.544 4.320 0.000 0.000 0.179 254 K C -0.285 176.380 176.600 0.109 0.000 1.768 254 K CA -0.061 56.224 56.287 -0.003 0.000 1.281 254 K CB 0.808 33.284 32.500 -0.040 0.000 1.819 254 K HN 0.639 nan 8.250 nan 0.000 0.602 255 E N -0.290 119.974 120.200 0.107 0.000 2.293 255 E HA 0.159 4.509 4.350 0.000 0.000 0.270 255 E C -0.784 175.960 176.600 0.241 0.000 0.879 255 E CA -0.957 55.578 56.400 0.226 0.000 0.756 255 E CB 1.074 30.875 29.700 0.168 0.000 1.208 255 E HN 0.012 nan 8.360 nan 0.000 0.428 256 W N 1.678 122.989 121.300 0.019 0.000 1.000 256 W HA -0.142 4.518 4.660 0.000 0.000 0.252 256 W C 0.070 176.624 176.519 0.057 0.000 0.662 256 W CA 1.569 58.920 57.345 0.009 0.000 0.864 256 W CB -0.549 28.886 29.460 -0.042 0.000 0.924 256 W HN 0.592 nan 8.180 nan 0.000 0.572 257 D N -2.204 118.401 120.400 0.342 0.000 8.956 257 D HA 0.131 4.771 4.640 0.000 0.000 0.275 257 D C -0.232 176.156 176.300 0.148 0.000 2.495 257 D CA 1.209 55.339 54.000 0.217 0.000 2.321 257 D CB -0.866 40.062 40.800 0.214 0.000 0.956 257 D HN 0.518 nan 8.370 nan 0.000 0.669 258 G N 0.979 109.810 108.800 0.052 0.000 2.356 258 G HA2 0.602 4.562 3.960 0.000 0.000 0.298 258 G HA3 0.602 4.562 3.960 0.000 0.000 0.298 258 G C -0.254 174.620 174.900 -0.043 0.000 1.145 258 G CA -0.819 44.183 45.100 -0.164 0.000 0.850 258 G HN 0.358 nan 8.290 nan 0.000 0.487 259 F N 0.503 120.449 119.950 -0.007 0.000 2.732 259 F HA 0.781 5.308 4.527 0.000 0.000 0.394 259 F C 0.399 176.200 175.800 0.003 0.000 1.194 259 F CA -1.496 56.504 58.000 0.000 0.000 1.127 259 F CB 0.919 39.912 39.000 -0.012 0.000 1.470 259 F HN 0.247 nan 8.300 nan 0.000 0.505 260 K N -0.123 120.440 120.400 0.271 0.000 2.092 260 K HA 0.349 4.669 4.320 0.000 0.000 0.256 260 K C 0.793 177.500 176.600 0.178 0.000 1.041 260 K CA -0.565 55.812 56.287 0.150 0.000 1.070 260 K CB 1.042 33.610 32.500 0.114 0.000 1.707 260 K HN 0.506 nan 8.250 nan 0.000 0.750 261 K N 0.271 120.740 120.400 0.115 0.000 2.004 261 K HA 0.033 4.353 4.320 0.000 0.000 0.217 261 K C 1.233 177.887 176.600 0.090 0.000 1.026 261 K CA 1.920 58.265 56.287 0.097 0.000 0.979 261 K CB -1.249 31.292 32.500 0.067 0.000 0.818 261 K HN 0.612 nan 8.250 nan 0.000 0.447 262 G N 1.326 110.168 108.800 0.069 0.000 3.562 262 G HA2 0.056 4.016 3.960 0.000 0.000 0.279 262 G HA3 0.056 4.016 3.960 0.000 0.000 0.279 262 G C -0.471 174.464 174.900 0.058 0.000 1.314 262 G CA -0.281 44.850 45.100 0.052 0.000 1.189 262 G HN 0.429 nan 8.290 nan 0.000 0.562 263 E N 0.036 120.280 120.200 0.073 0.000 2.373 263 E HA 0.333 4.683 4.350 0.000 0.000 0.263 263 E C -0.339 176.272 176.600 0.019 0.000 1.073 263 E CA -0.447 56.000 56.400 0.078 0.000 0.894 263 E CB 1.182 30.959 29.700 0.129 0.000 1.008 263 E HN -0.026 nan 8.360 nan 0.000 0.420 264 V N 4.120 124.049 119.914 0.026 0.000 2.481 264 V HA 0.319 4.439 4.120 0.000 0.000 0.286 264 V C 0.031 176.054 176.094 -0.119 0.000 1.042 264 V CA -0.475 61.799 62.300 -0.043 0.000 0.928 264 V CB 1.122 32.952 31.823 0.012 0.000 0.986 264 V HN 0.524 nan 8.190 nan 0.000 0.462 265 V N 2.503 122.295 119.914 -0.202 0.000 2.962 265 V HA 0.693 4.813 4.120 0.000 0.000 0.313 265 V C -0.522 175.423 176.094 -0.248 0.000 1.099 265 V CA -1.269 60.900 62.300 -0.219 0.000 0.971 265 V CB 2.085 33.721 31.823 -0.310 0.000 1.028 265 V HN 0.794 nan 8.190 nan 0.000 0.430 266 R N 1.720 122.087 120.500 -0.222 0.000 2.297 266 R HA 0.689 5.029 4.340 0.000 0.000 0.308 266 R C -1.074 175.032 176.300 -0.324 0.000 1.029 266 R CA -0.568 55.334 56.100 -0.329 0.000 0.929 266 R CB 1.827 31.928 30.300 -0.331 0.000 1.046 266 R HN 0.689 nan 8.270 nan 0.000 0.461 267 V N 5.526 125.199 119.914 -0.401 0.000 2.318 267 V HA 0.296 4.416 4.120 0.000 0.000 0.271 267 V C -0.245 175.633 176.094 -0.359 0.000 1.030 267 V CA -0.292 61.843 62.300 -0.274 0.000 0.844 267 V CB -0.086 31.619 31.823 -0.197 0.000 1.015 267 V HN 0.570 nan 8.190 nan 0.000 0.460 268 F N 3.500 123.419 119.950 -0.052 0.000 2.456 268 F HA 0.663 5.190 4.527 0.000 0.000 0.364 268 F C 0.752 176.532 175.800 -0.033 0.000 1.092 268 F CA -0.533 57.444 58.000 -0.039 0.000 1.125 268 F CB 1.071 40.047 39.000 -0.040 0.000 1.543 268 F HN 0.598 nan 8.300 nan 0.000 0.504 269 N N -0.877 117.959 118.700 0.227 0.000 3.316 269 N HA 0.169 4.909 4.740 0.000 0.000 0.300 269 N C 0.118 175.684 175.510 0.094 0.000 1.567 269 N CA -0.524 52.593 53.050 0.112 0.000 0.821 269 N CB 0.858 39.393 38.487 0.079 0.000 1.748 269 N HN 0.411 nan 8.380 nan 0.000 0.603 270 E N 0.196 120.440 120.200 0.075 0.000 2.070 270 E HA -0.144 4.206 4.350 0.000 0.000 0.197 270 E C 0.491 177.117 176.600 0.044 0.000 1.004 270 E CA 1.787 58.224 56.400 0.062 0.000 0.805 270 E CB -0.104 29.638 29.700 0.069 0.000 0.744 270 E HN 0.661 nan 8.360 nan 0.000 0.451 271 E N -1.078 119.151 120.200 0.048 0.000 2.438 271 E HA 0.082 4.432 4.350 0.000 0.000 0.192 271 E C 0.935 177.558 176.600 0.038 0.000 1.110 271 E CA 0.299 56.721 56.400 0.036 0.000 0.893 271 E CB 0.068 29.791 29.700 0.037 0.000 0.990 271 E HN 0.444 nan 8.360 nan 0.000 0.490 272 G N 2.679 111.505 108.800 0.044 0.000 2.220 272 G HA2 -0.417 3.543 3.960 0.000 0.000 0.269 272 G HA3 -0.417 3.543 3.960 0.000 0.000 0.269 272 G C 0.556 175.568 174.900 0.186 0.000 0.977 272 G CA 0.551 45.670 45.100 0.033 0.000 0.634 272 G HN 0.401 nan 8.290 nan 0.000 0.539 273 R N 0.184 120.779 120.500 0.157 0.000 2.522 273 R HA 0.312 4.652 4.340 0.000 0.000 0.284 273 R C 0.246 176.660 176.300 0.192 0.000 1.032 273 R CA -0.536 55.652 56.100 0.147 0.000 1.049 273 R CB 0.092 30.436 30.300 0.074 0.000 0.956 273 R HN 0.344 nan 8.270 nan 0.000 0.422 274 L N 6.316 127.585 121.223 0.076 0.000 2.363 274 L HA 0.076 4.416 4.340 0.000 0.000 0.286 274 L C 0.352 177.142 176.870 -0.133 0.000 1.106 274 L CA 0.175 54.862 54.840 -0.254 0.000 0.859 274 L CB 0.629 42.441 42.059 -0.412 0.000 1.223 274 L HN 0.809 nan 8.230 nan 0.000 0.446 275 L N 4.848 126.010 121.223 -0.100 0.000 2.023 275 L HA 0.297 4.637 4.340 0.000 0.000 0.205 275 L C 1.068 177.992 176.870 0.089 0.000 1.073 275 L CA 1.712 56.552 54.840 -0.000 0.000 0.745 275 L CB -0.822 41.216 42.059 -0.035 0.000 0.900 275 L HN 0.826 nan 8.230 nan 0.000 0.435 276 A N -2.291 120.534 122.820 0.008 0.000 2.467 276 A HA 0.591 4.911 4.320 0.000 0.000 0.301 276 A C -1.809 175.727 177.584 -0.081 0.000 1.126 276 A CA -0.614 51.411 52.037 -0.020 0.000 0.632 276 A CB 0.452 19.332 19.000 -0.199 0.000 1.331 276 A HN -0.084 nan 8.150 nan 0.000 0.482 277 L N 0.573 121.696 121.223 -0.167 0.000 2.305 277 L HA 0.704 5.044 4.340 0.000 0.000 0.284 277 L C 0.267 177.020 176.870 -0.195 0.000 1.013 277 L CA -0.453 54.266 54.840 -0.202 0.000 0.819 277 L CB 1.597 43.515 42.059 -0.236 0.000 1.227 277 L HN 0.965 nan 8.230 nan 0.000 0.417 278 A N 3.070 125.769 122.820 -0.203 0.000 2.356 278 A HA 0.583 4.903 4.320 0.000 0.000 0.323 278 A C -0.765 176.714 177.584 -0.176 0.000 1.119 278 A CA -0.551 51.375 52.037 -0.184 0.000 0.790 278 A CB 1.562 20.435 19.000 -0.210 0.000 1.273 278 A HN 0.708 nan 8.150 nan 0.000 0.452 279 E N 1.666 121.787 120.200 -0.132 0.000 2.134 279 E HA 0.538 4.888 4.350 0.000 0.000 0.278 279 E C 0.181 176.700 176.600 -0.134 0.000 0.959 279 E CA -0.659 55.680 56.400 -0.100 0.000 0.783 279 E CB 1.138 30.817 29.700 -0.035 0.000 1.095 279 E HN 0.885 nan 8.360 nan 0.000 0.399 280 A N 4.093 126.808 122.820 -0.174 0.000 2.561 280 A HA -0.047 4.273 4.320 0.000 0.000 0.234 280 A C 0.705 178.269 177.584 -0.034 0.000 1.055 280 A CA 0.169 52.100 52.037 -0.176 0.000 0.756 280 A CB 0.446 19.380 19.000 -0.110 0.000 0.986 280 A HN 0.888 nan 8.150 nan 0.000 0.505 281 E N 0.523 120.722 120.200 -0.001 0.000 2.290 281 E HA 0.125 4.475 4.350 0.000 0.000 0.197 281 E C 0.384 177.024 176.600 0.067 0.000 0.948 281 E CA 0.867 57.284 56.400 0.028 0.000 0.895 281 E CB 0.275 29.986 29.700 0.018 0.000 0.865 281 E HN 0.715 nan 8.360 nan 0.000 0.486 282 R N -0.280 120.289 120.500 0.116 0.000 2.774 282 R HA 0.342 4.682 4.340 0.000 0.000 0.272 282 R C -1.005 175.396 176.300 0.169 0.000 1.000 282 R CA -1.062 55.107 56.100 0.115 0.000 0.906 282 R CB 0.818 31.168 30.300 0.084 0.000 1.227 282 R HN -0.089 nan 8.270 nan 0.000 0.468 283 N N 0.150 118.900 118.700 0.083 0.000 2.407 283 N HA -0.076 4.664 4.740 0.000 0.000 0.250 283 N C -0.527 174.889 175.510 -0.157 0.000 1.236 283 N CA 0.513 53.563 53.050 -0.000 0.000 0.879 283 N CB 0.861 39.335 38.487 -0.022 0.000 1.088 283 N HN 0.469 nan 8.380 nan 0.000 0.450 284 S N 1.802 117.178 115.700 -0.540 0.000 2.429 284 S HA 0.268 4.738 4.470 0.000 0.000 0.292 284 S C -0.868 173.427 174.600 -0.508 0.000 1.183 284 S CA -0.293 57.406 58.200 -0.835 0.000 1.088 284 S CB -0.967 61.262 63.200 -1.618 0.000 1.018 284 S HN 0.609 nan 8.310 nan 0.000 0.511 285 S N 4.710 120.181 115.700 -0.382 0.000 2.417 285 S HA 0.496 4.966 4.470 0.000 0.000 0.189 285 S C -0.251 174.278 174.600 -0.119 0.000 1.005 285 S CA -0.951 57.058 58.200 -0.319 0.000 1.116 285 S CB -0.963 62.214 63.200 -0.038 0.000 1.343 285 S HN 0.711 nan 8.310 nan 0.000 0.406 296 Q N 0.505 120.306 119.800 0.000 0.000 2.141 296 Q HA 0.245 4.585 4.340 0.000 0.000 0.295 296 Q C -0.668 175.295 176.000 -0.062 0.000 0.870 296 Q CA -0.222 55.563 55.803 -0.031 0.000 1.096 296 Q CB 1.270 29.968 28.738 -0.066 0.000 1.288 296 Q HN 0.522 nan 8.270 nan 0.000 0.418 297 E N 0.353 120.567 120.200 0.024 0.000 2.504 297 E HA 0.345 4.695 4.350 0.000 0.000 0.253 297 E C 0.000 176.736 176.600 0.225 0.000 1.151 297 E CA -0.995 55.443 56.400 0.062 0.000 0.972 297 E CB 0.984 30.716 29.700 0.052 0.000 1.247 297 E HN -0.069 nan 8.360 nan 0.000 0.519 298 R N 1.598 122.218 120.500 0.201 0.000 2.606 298 R HA 0.021 4.361 4.340 0.000 0.000 0.276 298 R C 0.660 177.000 176.300 0.067 0.000 1.416 298 R CA 0.123 56.324 56.100 0.168 0.000 1.064 298 R CB -0.472 29.884 30.300 0.094 0.000 1.117 298 R HN 0.379 nan 8.270 nan 0.000 0.543 299 V N 3.469 123.412 119.914 0.049 0.000 2.270 299 V HA -0.131 3.989 4.120 0.000 0.000 0.245 299 V C 1.221 177.272 176.094 -0.072 0.000 1.043 299 V CA 1.533 63.842 62.300 0.014 0.000 1.014 299 V CB -0.138 31.689 31.823 0.007 0.000 0.645 299 V HN 0.491 nan 8.190 nan 0.000 0.447 300 L N -0.991 120.142 121.223 -0.149 0.000 2.422 300 L HA 0.499 4.839 4.340 0.000 0.000 0.264 300 L C -0.781 175.980 176.870 -0.182 0.000 0.984 300 L CA -0.294 54.428 54.840 -0.197 0.000 0.819 300 L CB 2.290 44.185 42.059 -0.272 0.000 1.330 300 L HN -0.116 nan 8.230 nan 0.000 0.410 301 T N 3.065 117.533 114.554 -0.145 0.000 2.756 301 T HA 0.470 4.820 4.350 0.000 0.000 0.290 301 T C 0.087 174.712 174.700 -0.124 0.000 0.985 301 T CA -0.528 61.498 62.100 -0.122 0.000 0.955 301 T CB 0.800 69.623 68.868 -0.076 0.000 0.930 301 T HN 0.292 nan 8.240 nan 0.000 0.451 302 L N 3.525 124.667 121.223 -0.135 0.000 2.601 302 L HA 0.110 4.450 4.340 0.000 0.000 0.277 302 L C 1.699 178.502 176.870 -0.111 0.000 1.219 302 L CA 0.299 55.056 54.840 -0.138 0.000 0.915 302 L CB 0.340 42.315 42.059 -0.140 0.000 1.160 302 L HN 0.655 nan 8.230 nan 0.000 0.494 303 R N 2.189 122.624 120.500 -0.109 0.000 2.446 303 R HA 0.192 4.532 4.340 0.000 0.000 0.254 303 R C -0.344 175.907 176.300 -0.081 0.000 0.918 303 R CA -0.056 56.008 56.100 -0.061 0.000 1.069 303 R CB 0.585 30.884 30.300 -0.001 0.000 1.194 303 R HN 0.563 nan 8.270 nan 0.000 0.534 304 K N -0.246 120.044 120.400 -0.183 0.000 2.600 304 K HA 0.270 4.591 4.320 0.000 0.000 0.262 304 K C -2.113 174.147 176.600 -0.567 0.000 0.935 304 K CA -0.476 55.617 56.287 -0.324 0.000 0.866 304 K CB 2.168 34.505 32.500 -0.271 0.000 1.354 304 K HN -0.086 nan 8.250 nan 0.000 0.419 305 V N 4.498 124.032 119.914 -0.632 0.000 2.638 305 V HA 0.596 4.716 4.120 0.000 0.000 0.306 305 V C -1.184 174.514 176.094 -0.659 0.000 1.052 305 V CA -0.751 61.182 62.300 -0.613 0.000 0.885 305 V CB 1.400 33.052 31.823 -0.286 0.000 0.999 305 V HN 0.595 nan 8.190 nan 0.000 0.424 306 F N 3.044 122.929 119.950 -0.109 0.000 2.415 306 F HA 0.643 5.170 4.527 0.000 0.000 0.348 306 F C 0.418 176.143 175.800 -0.124 0.000 1.119 306 F CA -0.704 57.222 58.000 -0.124 0.000 1.069 306 F CB 1.227 40.139 39.000 -0.147 0.000 1.124 306 F HN 0.293 nan 8.300 nan 0.000 0.472 307 Q N 3.139 122.950 119.800 0.019 0.000 2.333 307 Q HA 0.582 4.922 4.340 0.000 0.000 0.265 307 Q C -0.441 175.526 176.000 -0.055 0.000 0.989 307 Q CA -0.294 55.499 55.803 -0.017 0.000 0.842 307 Q CB 2.228 30.951 28.738 -0.026 0.000 1.262 307 Q HN 0.744 nan 8.270 nan 0.000 0.451 308 T N 0.000 114.528 114.554 -0.044 0.000 3.816 308 T HA 0.000 4.350 4.350 0.000 0.000 0.228 308 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 308 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658