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 2c1u_1_D DATA FIRST_RESID 4 DATA SEQUENCE AIDNGALREE AKGVFEAIPE KMTAIKQTXX XPEGVPLTAE KIELGKVLFF DATA SEQUENCE DPRMSSSGLI SCQTCHNVGL GGVDGLPTSI GHGWQKGPRN APTMLNAIFN DATA SEQUENCE AAQFWDGRAA DLAEQAKGPV QAGVXXSNTP DQVVKTINSM PEYVEAFKAA DATA SEQUENCE FPEEADPVTF DNFAAAIEQF EATLITPNSA FDRFLAGDDA AMTDQEKRGL DATA SEQUENCE QAFMETGCTA CHYGVNFGGQ DYHPFGLIAK PGAXXXXXXX XGRFEVTRTT DATA SEQUENCE DDEYVFRAAP LRNVALTAPY FHSGVVWELA EAVKIMSSAQ IGTELTDQQA DATA SEQUENCE EDITAFLGTL TGEQPVIDHP ILPVRTGTTP LPTPM 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.594 177.584 0.016 0.000 1.274 4 A CA 0.000 52.044 52.037 0.012 0.000 0.836 4 A CB 0.000 19.004 19.000 0.006 0.000 0.831 5 I N 0.414 120.995 120.570 0.018 0.000 7.706 5 I HA -0.176 3.993 4.170 -0.002 0.000 0.126 5 I C -0.647 175.497 176.117 0.044 0.000 1.832 5 I CA 0.918 62.235 61.300 0.029 0.000 2.069 5 I CB -0.767 37.245 38.000 0.020 0.000 3.675 5 I HN 0.753 nan 8.210 nan 0.000 0.179 6 D N 5.506 125.938 120.400 0.054 0.000 2.412 6 D HA 0.212 4.851 4.640 -0.002 0.000 0.224 6 D C 1.140 177.502 176.300 0.103 0.000 1.093 6 D CA -0.347 53.691 54.000 0.063 0.000 0.850 6 D CB 0.705 41.534 40.800 0.048 0.000 1.046 6 D HN 0.268 nan 8.370 nan 0.000 0.507 7 N N 2.786 121.563 118.700 0.128 0.000 2.061 7 N HA -0.151 4.588 4.740 -0.002 0.000 0.193 7 N C 1.774 177.391 175.510 0.177 0.000 1.030 7 N CA 1.474 54.657 53.050 0.222 0.000 0.856 7 N CB -0.275 38.331 38.487 0.198 0.000 1.023 7 N HN 0.629 nan 8.380 nan 0.000 0.424 8 G N 0.562 109.411 108.800 0.081 0.000 2.440 8 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 8 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 8 G C 1.672 176.606 174.900 0.056 0.000 1.154 8 G CA 1.301 46.422 45.100 0.035 0.000 0.767 8 G HN 0.474 nan 8.290 nan 0.000 0.552 9 A N 0.154 123.017 122.820 0.072 0.000 1.898 9 A HA 0.138 4.457 4.320 -0.002 0.000 0.216 9 A C 2.349 179.996 177.584 0.106 0.000 1.181 9 A CA 1.571 53.649 52.037 0.069 0.000 0.620 9 A CB -0.404 18.630 19.000 0.055 0.000 0.819 9 A HN 0.394 nan 8.150 nan 0.000 0.442 10 L N -0.122 121.197 121.223 0.159 0.000 2.056 10 L HA -0.081 4.258 4.340 -0.002 0.000 0.207 10 L C 2.479 179.542 176.870 0.320 0.000 1.078 10 L CA 2.311 57.285 54.840 0.222 0.000 0.749 10 L CB -0.546 41.652 42.059 0.231 0.000 0.901 10 L HN 0.489 nan 8.230 nan 0.000 0.433 11 R N -0.453 120.233 120.500 0.310 0.000 2.073 11 R HA -0.221 4.118 4.340 -0.002 0.000 0.234 11 R C 2.308 178.673 176.300 0.108 0.000 1.134 11 R CA 1.774 57.976 56.100 0.170 0.000 0.952 11 R CB -0.365 29.824 30.300 -0.185 0.000 0.850 11 R HN 0.618 nan 8.270 nan 0.000 0.433 12 E N 0.516 120.757 120.200 0.069 0.000 2.038 12 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 12 E C 1.690 178.326 176.600 0.060 0.000 1.000 12 E CA 1.473 57.898 56.400 0.042 0.000 0.803 12 E CB -0.070 29.645 29.700 0.025 0.000 0.750 12 E HN 0.419 nan 8.360 nan 0.000 0.448 13 E N 0.110 120.359 120.200 0.082 0.000 2.048 13 E HA -0.274 4.075 4.350 -0.002 0.000 0.202 13 E C 2.094 178.752 176.600 0.096 0.000 1.021 13 E CA 1.318 57.763 56.400 0.074 0.000 0.825 13 E CB -0.274 29.483 29.700 0.095 0.000 0.756 13 E HN 0.431 nan 8.360 nan 0.000 0.454 14 A N 1.283 124.242 122.820 0.233 0.000 1.940 14 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 14 A C 1.962 179.731 177.584 0.307 0.000 1.176 14 A CA 1.508 53.801 52.037 0.427 0.000 0.631 14 A CB -0.332 19.094 19.000 0.710 0.000 0.814 14 A HN 0.093 nan 8.150 nan 0.000 0.446 15 K N -0.944 119.564 120.400 0.180 0.000 2.283 15 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 15 K C 1.877 178.498 176.600 0.035 0.000 1.048 15 K CA 0.771 57.121 56.287 0.105 0.000 0.948 15 K CB -0.239 32.288 32.500 0.045 0.000 0.742 15 K HN 0.494 nan 8.250 nan 0.000 0.458 16 G N 0.153 108.948 108.800 -0.008 0.000 2.551 16 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 16 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 16 G C 1.222 176.041 174.900 -0.136 0.000 1.137 16 G CA 0.257 45.320 45.100 -0.062 0.000 0.798 16 G HN 0.212 nan 8.290 nan 0.000 0.536 17 V N -1.152 118.618 119.914 -0.241 0.000 3.484 17 V HA 0.507 4.626 4.120 -0.002 0.000 0.252 17 V C 0.070 175.860 176.094 -0.507 0.000 1.282 17 V CA 0.032 62.046 62.300 -0.475 0.000 1.104 17 V CB 0.044 31.407 31.823 -0.766 0.000 0.868 17 V HN 0.050 nan 8.190 nan 0.000 0.457 18 F N 0.289 120.257 119.950 0.031 0.000 2.712 18 F HA 0.758 5.284 4.527 -0.002 0.000 0.367 18 F C 0.085 175.937 175.800 0.085 0.000 1.132 18 F CA -1.282 56.720 58.000 0.003 0.000 1.066 18 F CB 1.056 40.076 39.000 0.033 0.000 1.416 18 F HN -0.178 nan 8.300 nan 0.000 0.515 19 E N -0.265 120.145 120.200 0.350 0.000 2.352 19 E HA 0.638 4.987 4.350 -0.002 0.000 0.280 19 E C -1.515 175.200 176.600 0.192 0.000 0.930 19 E CA -0.951 55.557 56.400 0.180 0.000 0.765 19 E CB 2.500 32.234 29.700 0.056 0.000 1.219 19 E HN 0.733 nan 8.360 nan 0.000 0.434 20 A N 3.612 126.489 122.820 0.095 0.000 2.371 20 A HA 0.327 4.646 4.320 -0.002 0.000 0.257 20 A C 0.175 177.758 177.584 -0.002 0.000 1.089 20 A CA -0.400 51.677 52.037 0.067 0.000 0.794 20 A CB 0.245 19.245 19.000 0.000 0.000 1.029 20 A HN 0.491 nan 8.150 nan 0.000 0.488 21 I N 3.495 124.074 120.570 0.015 0.000 2.668 21 I HA 0.075 4.244 4.170 -0.002 0.000 0.285 21 I C -1.651 174.461 176.117 -0.009 0.000 1.168 21 I CA -1.229 60.057 61.300 -0.024 0.000 1.424 21 I CB -0.090 37.953 38.000 0.071 0.000 1.377 21 I HN 0.464 nan 8.210 nan 0.000 0.560 22 P HA 0.033 nan 4.420 nan 0.000 0.267 22 P C 0.624 177.948 177.300 0.041 0.000 1.200 22 P CA -0.179 62.932 63.100 0.018 0.000 0.772 22 P CB 1.091 32.820 31.700 0.048 0.000 0.855 23 E N 0.989 121.201 120.200 0.019 0.000 2.106 23 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 23 E C 0.310 176.917 176.600 0.013 0.000 0.984 23 E CA 1.428 57.835 56.400 0.012 0.000 0.806 23 E CB 0.261 29.960 29.700 -0.000 0.000 0.750 23 E HN 0.464 nan 8.360 nan 0.000 0.458 24 K N -0.658 119.753 120.400 0.018 0.000 2.551 24 K HA 0.311 4.630 4.320 -0.002 0.000 0.269 24 K C -0.902 175.712 176.600 0.025 0.000 0.949 24 K CA -0.605 55.688 56.287 0.010 0.000 0.849 24 K CB 1.869 34.366 32.500 -0.004 0.000 1.411 24 K HN -0.146 nan 8.250 nan 0.000 0.432 25 M N 1.247 120.853 119.600 0.011 0.000 2.423 25 M HA 0.293 4.772 4.480 -0.002 0.000 0.335 25 M C 0.435 176.732 176.300 -0.006 0.000 1.177 25 M CA -0.190 55.119 55.300 0.015 0.000 1.038 25 M CB 1.435 34.032 32.600 -0.006 0.000 1.641 25 M HN 0.715 nan 8.290 nan 0.000 0.455 26 T N 0.580 115.134 114.554 0.001 0.000 3.019 26 T HA 0.491 4.840 4.350 -0.002 0.000 0.247 26 T C 0.132 174.825 174.700 -0.012 0.000 0.992 26 T CA 0.280 62.375 62.100 -0.008 0.000 1.036 26 T CB 0.746 69.614 68.868 -0.002 0.000 1.063 26 T HN 0.772 nan 8.240 nan 0.000 0.476 27 A N 1.050 123.867 122.820 -0.005 0.000 2.594 27 A HA 0.847 5.166 4.320 -0.002 0.000 0.291 27 A C -1.646 175.935 177.584 -0.006 0.000 1.105 27 A CA -0.939 51.094 52.037 -0.007 0.000 0.694 27 A CB 1.084 20.084 19.000 0.000 0.000 1.291 27 A HN 0.424 nan 8.150 nan 0.000 0.410 28 I N -3.251 117.313 120.570 -0.012 0.000 3.074 28 I HA 0.745 4.914 4.170 -0.002 0.000 0.310 28 I C -0.164 175.950 176.117 -0.005 0.000 1.153 28 I CA -1.237 60.053 61.300 -0.016 0.000 0.993 28 I CB 2.020 39.993 38.000 -0.046 0.000 1.237 28 I HN 0.715 nan 8.210 nan 0.000 0.443 29 K N 0.683 121.081 120.400 -0.004 0.000 3.129 29 K HA -0.194 4.125 4.320 -0.002 0.000 0.273 29 K C -0.567 176.041 176.600 0.012 0.000 1.123 29 K CA 0.716 57.005 56.287 0.003 0.000 0.800 29 K CB -1.483 31.017 32.500 0.002 0.000 1.238 29 K HN 0.685 nan 8.250 nan 0.000 0.492 30 Q N 1.381 121.191 119.800 0.018 0.000 2.324 30 Q HA 0.086 4.425 4.340 -0.002 0.000 0.257 30 Q C 0.789 176.801 176.000 0.020 0.000 1.080 30 Q CA 0.276 56.091 55.803 0.019 0.000 0.907 30 Q CB 0.770 29.522 28.738 0.023 0.000 1.274 30 Q HN 0.365 nan 8.270 nan 0.000 0.434 36 E N 1.003 121.209 120.200 0.010 0.000 2.498 36 E HA 0.476 4.825 4.350 -0.002 0.000 0.203 36 E C 1.048 177.654 176.600 0.009 0.000 1.013 36 E CA 0.563 56.968 56.400 0.009 0.000 0.927 36 E CB 0.585 30.289 29.700 0.007 0.000 1.012 36 E HN 0.581 nan 8.360 nan 0.000 0.482 37 G N 0.747 109.554 108.800 0.011 0.000 2.569 37 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.259 37 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.259 37 G C -0.295 174.611 174.900 0.010 0.000 1.263 37 G CA -0.255 44.852 45.100 0.011 0.000 0.928 37 G HN 0.145 nan 8.290 nan 0.000 0.572 38 V N 3.375 123.294 119.914 0.007 0.000 2.384 38 V HA 0.526 4.645 4.120 -0.002 0.000 0.287 38 V C -1.524 174.566 176.094 -0.006 0.000 1.020 38 V CA -0.882 61.422 62.300 0.006 0.000 0.850 38 V CB 1.699 33.531 31.823 0.014 0.000 0.987 38 V HN 0.750 nan 8.190 nan 0.000 0.436 39 P HA 0.120 nan 4.420 nan 0.000 0.267 39 P C -0.598 176.681 177.300 -0.035 0.000 1.200 39 P CA -0.050 63.038 63.100 -0.020 0.000 0.772 39 P CB 0.917 32.605 31.700 -0.020 0.000 0.855 40 L N 2.418 123.617 121.223 -0.040 0.000 2.331 40 L HA 0.336 4.675 4.340 -0.002 0.000 0.278 40 L C 1.262 178.094 176.870 -0.063 0.000 1.106 40 L CA -0.034 54.773 54.840 -0.055 0.000 0.824 40 L CB 0.756 42.783 42.059 -0.052 0.000 1.142 40 L HN 0.471 nan 8.230 nan 0.000 0.443 41 T N -0.490 114.011 114.554 -0.088 0.000 2.887 41 T HA 0.528 4.877 4.350 -0.002 0.000 0.288 41 T C 0.921 175.563 174.700 -0.097 0.000 1.021 41 T CA -0.225 61.819 62.100 -0.094 0.000 1.000 41 T CB 1.968 70.763 68.868 -0.121 0.000 1.034 41 T HN 0.587 nan 8.240 nan 0.000 0.467 42 A N 1.908 124.681 122.820 -0.078 0.000 1.927 42 A HA -0.145 4.174 4.320 -0.002 0.000 0.220 42 A C 2.030 179.556 177.584 -0.096 0.000 1.185 42 A CA 2.201 54.195 52.037 -0.072 0.000 0.639 42 A CB -1.045 17.920 19.000 -0.058 0.000 0.820 42 A HN 0.934 nan 8.150 nan 0.000 0.451 43 E N -0.116 120.009 120.200 -0.125 0.000 2.072 43 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 43 E C 2.087 178.554 176.600 -0.220 0.000 0.985 43 E CA 1.462 57.768 56.400 -0.157 0.000 0.801 43 E CB -0.124 29.478 29.700 -0.163 0.000 0.750 43 E HN 0.665 nan 8.360 nan 0.000 0.452 44 K N 0.312 120.549 120.400 -0.271 0.000 2.025 44 K HA -0.060 4.259 4.320 -0.002 0.000 0.207 44 K C 2.215 178.711 176.600 -0.174 0.000 1.049 44 K CA 1.128 57.228 56.287 -0.311 0.000 0.933 44 K CB -0.256 32.038 32.500 -0.345 0.000 0.714 44 K HN 0.097 nan 8.250 nan 0.000 0.438 45 I N 1.482 121.988 120.570 -0.106 0.000 2.151 45 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 45 I C 2.675 178.765 176.117 -0.045 0.000 1.080 45 I CA 1.278 62.570 61.300 -0.014 0.000 1.339 45 I CB -0.245 37.757 38.000 0.003 0.000 1.039 45 I HN 0.229 nan 8.210 nan 0.000 0.409 46 E N 0.631 120.776 120.200 -0.093 0.000 2.051 46 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 46 E C 2.101 178.608 176.600 -0.154 0.000 0.991 46 E CA 1.280 57.607 56.400 -0.122 0.000 0.799 46 E CB -0.312 29.325 29.700 -0.104 0.000 0.748 46 E HN 0.306 nan 8.360 nan 0.000 0.449 47 L N 0.456 121.585 121.223 -0.156 0.000 2.046 47 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 47 L C 2.212 178.995 176.870 -0.145 0.000 1.077 47 L CA 2.429 57.179 54.840 -0.149 0.000 0.747 47 L CB -1.103 40.804 42.059 -0.253 0.000 0.896 47 L HN 0.136 nan 8.230 nan 0.000 0.432 48 G N -0.646 108.053 108.800 -0.168 0.000 2.469 48 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.220 48 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.220 48 G C 1.732 176.434 174.900 -0.330 0.000 1.136 48 G CA 1.028 46.038 45.100 -0.151 0.000 0.759 48 G HN 0.497 nan 8.290 nan 0.000 0.562 49 K N 0.017 120.023 120.400 -0.657 0.000 2.057 49 K HA 0.005 4.324 4.320 -0.002 0.000 0.206 49 K C 2.559 178.999 176.600 -0.267 0.000 1.050 49 K CA 1.081 56.697 56.287 -1.118 0.000 0.935 49 K CB -0.211 31.669 32.500 -1.032 0.000 0.715 49 K HN 0.173 nan 8.250 nan 0.000 0.439 50 V N 2.009 121.833 119.914 -0.151 0.000 2.287 50 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 50 V C 2.345 178.558 176.094 0.199 0.000 1.053 50 V CA 1.686 64.001 62.300 0.024 0.000 1.027 50 V CB -0.397 31.430 31.823 0.006 0.000 0.646 50 V HN 0.324 nan 8.190 nan 0.000 0.447 51 L N -1.353 119.976 121.223 0.176 0.000 2.046 51 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 51 L C 2.367 179.327 176.870 0.150 0.000 1.077 51 L CA 1.775 56.732 54.840 0.194 0.000 0.747 51 L CB -0.614 41.427 42.059 -0.030 0.000 0.896 51 L HN 0.338 nan 8.230 nan 0.000 0.432 52 F N -0.063 119.845 119.950 -0.069 0.000 2.171 52 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 52 F C 1.876 177.583 175.800 -0.155 0.000 1.090 52 F CA 1.486 59.422 58.000 -0.106 0.000 1.293 52 F CB -0.063 38.852 39.000 -0.140 0.000 1.013 52 F HN -0.095 nan 8.300 nan 0.000 0.486 53 F N -0.513 119.496 119.950 0.097 0.000 2.776 53 F HA 0.091 4.617 4.527 -0.002 0.000 0.300 53 F C 0.638 176.476 175.800 0.063 0.000 1.116 53 F CA 0.030 58.054 58.000 0.040 0.000 1.375 53 F CB -0.247 38.703 39.000 -0.084 0.000 1.109 53 F HN -0.230 nan 8.300 nan 0.000 0.585 54 D N 1.890 122.434 120.400 0.240 0.000 2.339 54 D HA 0.121 4.760 4.640 -0.002 0.000 0.241 54 D C -1.776 174.624 176.300 0.168 0.000 1.183 54 D CA -2.356 51.787 54.000 0.238 0.000 0.859 54 D CB 1.391 42.390 40.800 0.331 0.000 1.067 54 D HN -0.000 nan 8.370 nan 0.000 0.484 55 P HA 0.029 nan 4.420 nan 0.000 0.241 55 P C 0.802 178.158 177.300 0.093 0.000 1.191 55 P CA 0.267 63.424 63.100 0.094 0.000 0.771 55 P CB 0.393 32.144 31.700 0.086 0.000 0.929 56 R N -0.723 119.850 120.500 0.122 0.000 2.307 56 R HA 0.195 4.534 4.340 -0.002 0.000 0.199 56 R C 1.797 178.150 176.300 0.089 0.000 1.000 56 R CA 0.463 56.625 56.100 0.104 0.000 1.023 56 R CB -0.428 29.948 30.300 0.126 0.000 0.908 56 R HN 0.113 nan 8.270 nan 0.000 0.473 57 M N 0.459 120.125 119.600 0.110 0.000 2.659 57 M HA 0.029 4.508 4.480 -0.002 0.000 0.243 57 M C 0.603 176.934 176.300 0.051 0.000 1.111 57 M CA 0.597 55.949 55.300 0.086 0.000 1.070 57 M CB -0.601 32.110 32.600 0.185 0.000 1.525 57 M HN -0.033 nan 8.290 nan 0.000 0.517 58 S N -1.602 114.126 115.700 0.045 0.000 2.664 58 S HA 0.460 4.928 4.470 -0.002 0.000 0.304 58 S C 1.068 175.676 174.600 0.014 0.000 1.099 58 S CA -0.719 57.495 58.200 0.024 0.000 1.003 58 S CB 2.049 65.261 63.200 0.021 0.000 1.092 58 S HN 0.111 nan 8.310 nan 0.000 0.525 59 S N 1.453 117.155 115.700 0.003 0.000 2.368 59 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 59 S C 2.130 176.734 174.600 0.007 0.000 1.030 59 S CA 1.709 59.909 58.200 0.000 0.000 0.999 59 S CB -0.694 62.502 63.200 -0.006 0.000 0.844 59 S HN 0.958 nan 8.310 nan 0.000 0.459 60 S N 0.402 116.108 115.700 0.010 0.000 2.489 60 S HA 0.242 4.711 4.470 -0.002 0.000 0.228 60 S C 1.643 176.256 174.600 0.021 0.000 0.995 60 S CA 0.846 59.054 58.200 0.013 0.000 0.934 60 S CB -0.428 62.779 63.200 0.012 0.000 0.771 60 S HN 0.829 nan 8.310 nan 0.000 0.522 61 G N 0.739 109.555 108.800 0.027 0.000 2.148 61 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.254 61 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.254 61 G C 0.409 175.335 174.900 0.043 0.000 0.981 61 G CA 0.571 45.695 45.100 0.040 0.000 0.670 61 G HN 0.546 nan 8.290 nan 0.000 0.528 62 L N -0.503 120.740 121.223 0.033 0.000 2.642 62 L HA 0.429 4.768 4.340 -0.002 0.000 0.233 62 L C 0.521 177.407 176.870 0.028 0.000 1.077 62 L CA 0.015 54.874 54.840 0.033 0.000 0.879 62 L CB 0.267 42.341 42.059 0.024 0.000 1.151 62 L HN 0.123 nan 8.230 nan 0.000 0.495 63 I N -0.046 120.534 120.570 0.018 0.000 2.378 63 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 63 I C 0.281 176.394 176.117 -0.008 0.000 0.992 63 I CA -0.095 61.203 61.300 -0.003 0.000 1.154 63 I CB 1.350 39.341 38.000 -0.015 0.000 1.315 63 I HN 0.014 nan 8.210 nan 0.000 0.448 64 S N 3.782 119.454 115.700 -0.045 0.000 2.726 64 S HA 0.363 4.832 4.470 -0.002 0.000 0.308 64 S C 1.101 175.566 174.600 -0.226 0.000 1.115 64 S CA -0.655 57.484 58.200 -0.101 0.000 0.965 64 S CB 1.480 64.621 63.200 -0.099 0.000 1.145 64 S HN 0.664 nan 8.310 nan 0.000 0.532 65 C N 0.633 119.697 119.300 -0.395 0.000 2.413 65 C HA -0.069 4.390 4.460 -0.002 0.000 0.276 65 C C 2.857 177.404 174.990 -0.738 0.000 1.248 65 C CA 1.388 60.056 59.018 -0.583 0.000 1.742 65 C CB -1.666 25.436 27.740 -1.063 0.000 2.017 65 C HN 1.047 nan 8.230 nan 0.000 0.481 66 Q N 1.420 120.631 119.800 -0.982 0.000 2.234 66 Q HA -0.163 4.176 4.340 -0.002 0.000 0.206 66 Q C 1.907 177.793 176.000 -0.190 0.000 0.980 66 Q CA 2.418 57.898 55.803 -0.539 0.000 0.869 66 Q CB -0.744 27.626 28.738 -0.613 0.000 0.912 66 Q HN 0.638 nan 8.270 nan 0.000 0.436 67 T N -1.047 113.408 114.554 -0.165 0.000 2.708 67 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 67 T C 1.660 176.311 174.700 -0.081 0.000 1.037 67 T CA 1.497 63.553 62.100 -0.074 0.000 1.146 67 T CB -0.438 68.393 68.868 -0.063 0.000 0.865 67 T HN 0.419 nan 8.240 nan 0.000 0.435 68 C N 0.032 119.242 119.300 -0.149 0.000 2.590 68 C HA 0.152 4.611 4.460 -0.002 0.000 0.272 68 C C 0.956 175.756 174.990 -0.317 0.000 1.338 68 C CA -0.351 58.522 59.018 -0.243 0.000 1.746 68 C CB -0.579 26.948 27.740 -0.356 0.000 2.020 68 C HN 0.541 nan 8.230 nan 0.000 0.531 69 H N 1.169 120.237 119.070 -0.003 0.000 2.317 69 H HA 0.209 4.764 4.556 -0.002 0.000 0.231 69 H C -0.460 174.950 175.328 0.138 0.000 1.442 69 H CA -0.129 55.972 56.048 0.088 0.000 1.336 69 H CB -0.227 29.629 29.762 0.157 0.000 1.533 69 H HN 0.288 nan 8.280 nan 0.000 0.522 70 N N 2.281 121.078 118.700 0.161 0.000 2.405 70 N HA -0.041 4.698 4.740 -0.002 0.000 0.260 70 N C 1.563 177.172 175.510 0.166 0.000 1.152 70 N CA -0.016 53.121 53.050 0.146 0.000 0.948 70 N CB 1.182 39.726 38.487 0.095 0.000 1.111 70 N HN 0.278 nan 8.380 nan 0.000 0.485 71 V N 2.677 122.714 119.914 0.205 0.000 2.828 71 V HA -0.036 4.083 4.120 -0.002 0.000 0.260 71 V C 1.596 177.768 176.094 0.129 0.000 1.101 71 V CA 2.030 64.424 62.300 0.157 0.000 1.123 71 V CB -0.885 31.058 31.823 0.198 0.000 0.704 71 V HN 0.571 nan 8.190 nan 0.000 0.493 72 G N -0.620 108.266 108.800 0.143 0.000 2.838 72 G HA2 0.235 4.194 3.960 -0.002 0.000 0.210 72 G HA3 0.235 4.194 3.960 -0.002 0.000 0.210 72 G C 0.973 175.922 174.900 0.081 0.000 1.153 72 G CA 0.077 45.244 45.100 0.112 0.000 0.778 72 G HN 0.520 nan 8.290 nan 0.000 0.539 73 L N 0.885 122.156 121.223 0.080 0.000 3.168 73 L HA 0.334 4.673 4.340 -0.002 0.000 0.277 73 L C 1.385 178.285 176.870 0.050 0.000 1.308 73 L CA 0.084 54.960 54.840 0.061 0.000 0.976 73 L CB 0.448 42.544 42.059 0.063 0.000 1.383 73 L HN 0.272 nan 8.230 nan 0.000 0.572 74 G N -0.311 108.514 108.800 0.043 0.000 2.160 74 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.251 74 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.251 74 G C 0.941 175.865 174.900 0.039 0.000 1.008 74 G CA 0.296 45.412 45.100 0.027 0.000 0.724 74 G HN 0.808 nan 8.290 nan 0.000 0.514 75 G N -2.800 106.041 108.800 0.069 0.000 2.153 75 G HA2 0.122 4.081 3.960 -0.002 0.000 0.252 75 G HA3 0.122 4.081 3.960 -0.002 0.000 0.252 75 G C 0.947 175.950 174.900 0.171 0.000 0.994 75 G CA 1.560 46.728 45.100 0.113 0.000 0.698 75 G HN 2.395 nan 8.290 nan 0.000 0.521 76 V N -4.214 115.768 119.914 0.113 0.000 3.105 76 V HA 0.910 5.029 4.120 -0.002 0.000 0.311 76 V C 0.725 176.838 176.094 0.031 0.000 1.287 76 V CA 0.281 62.626 62.300 0.076 0.000 1.066 76 V CB 1.811 33.663 31.823 0.047 0.000 1.105 76 V HN 0.200 nan 8.190 nan 0.000 0.462 77 D N -0.820 119.575 120.400 -0.008 0.000 2.379 77 D HA 0.277 4.916 4.640 -0.002 0.000 0.208 77 D C 1.382 177.697 176.300 0.025 0.000 1.065 77 D CA 0.752 54.751 54.000 -0.000 0.000 0.848 77 D CB 0.338 41.120 40.800 -0.029 0.000 0.949 77 D HN 1.895 nan 8.370 nan 0.000 0.509 78 G N 0.380 109.188 108.800 0.013 0.000 2.153 78 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.252 78 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.252 78 G C -0.103 174.863 174.900 0.109 0.000 0.994 78 G CA 0.609 45.737 45.100 0.045 0.000 0.698 78 G HN 0.411 nan 8.290 nan 0.000 0.521 79 L N -1.263 119.986 121.223 0.044 0.000 2.322 79 L HA 0.429 4.768 4.340 -0.002 0.000 0.269 79 L C -0.972 175.873 176.870 -0.042 0.000 1.012 79 L CA -2.534 52.357 54.840 0.084 0.000 0.815 79 L CB 1.608 43.707 42.059 0.066 0.000 1.295 79 L HN -0.165 nan 8.230 nan 0.000 0.438 80 P HA -0.110 nan 4.420 nan 0.000 0.213 80 P C 0.070 177.313 177.300 -0.095 0.000 1.170 80 P CA 1.324 64.341 63.100 -0.139 0.000 0.902 80 P CB 0.154 31.829 31.700 -0.042 0.000 0.789 81 T N -5.342 109.195 114.554 -0.028 0.000 2.843 81 T HA 0.676 5.025 4.350 -0.002 0.000 0.302 81 T C -0.724 173.990 174.700 0.023 0.000 1.232 81 T CA -0.694 61.404 62.100 -0.003 0.000 1.009 81 T CB 2.019 70.887 68.868 -0.001 0.000 1.254 81 T HN 0.103 nan 8.240 nan 0.000 0.504 82 S N 0.346 116.074 115.700 0.047 0.000 2.705 82 S HA 0.789 5.258 4.470 -0.002 0.000 0.280 82 S C -1.543 173.105 174.600 0.079 0.000 1.174 82 S CA -1.075 57.152 58.200 0.046 0.000 0.823 82 S CB 1.327 64.537 63.200 0.017 0.000 1.162 82 S HN 0.772 nan 8.310 nan 0.000 0.487 83 I N 1.564 122.173 120.570 0.066 0.000 2.411 83 I HA 0.517 4.686 4.170 -0.002 0.000 0.284 83 I C 0.908 177.058 176.117 0.055 0.000 1.012 83 I CA -0.363 60.992 61.300 0.091 0.000 1.119 83 I CB 0.502 38.546 38.000 0.073 0.000 1.261 83 I HN 1.105 nan 8.210 nan 0.000 0.448 84 G N 5.522 114.366 108.800 0.073 0.000 2.944 84 G HA2 0.145 4.104 3.960 -0.002 0.000 0.223 84 G HA3 0.145 4.104 3.960 -0.002 0.000 0.223 84 G C 0.405 175.122 174.900 -0.305 0.000 1.071 84 G CA 0.127 45.145 45.100 -0.136 0.000 0.806 84 G HN 0.537 nan 8.290 nan 0.000 0.538 85 H N -1.177 118.010 119.070 0.194 0.000 2.851 85 H HA 0.349 4.904 4.556 -0.002 0.000 0.372 85 H C 0.608 176.076 175.328 0.234 0.000 1.158 85 H CA -0.148 56.042 56.048 0.236 0.000 1.159 85 H CB 1.958 31.900 29.762 0.300 0.000 1.757 85 H HN 0.032 nan 8.280 nan 0.000 0.546 86 G N 0.088 109.094 108.800 0.344 0.000 2.848 86 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.208 86 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.208 86 G C 0.984 176.028 174.900 0.240 0.000 1.152 86 G CA -0.185 45.051 45.100 0.225 0.000 0.789 86 G HN 0.634 nan 8.290 nan 0.000 0.531 87 W N 0.934 122.341 121.300 0.179 0.000 2.737 87 W HA 0.266 4.925 4.660 -0.001 0.000 0.262 87 W C 1.191 177.764 176.519 0.091 0.000 1.282 87 W CA -0.182 57.222 57.345 0.099 0.000 1.386 87 W CB 0.389 29.931 29.460 0.137 0.000 1.099 87 W HN 0.077 nan 8.180 nan 0.000 0.621 88 Q N 1.701 121.711 119.800 0.350 0.000 2.247 88 Q HA -0.077 4.262 4.340 -0.002 0.000 0.288 88 Q C 1.435 177.480 176.000 0.075 0.000 1.079 88 Q CA 0.279 56.247 55.803 0.275 0.000 0.932 88 Q CB 0.792 29.706 28.738 0.293 0.000 1.133 88 Q HN 0.052 nan 8.270 nan 0.000 0.377 89 K N 1.360 121.782 120.400 0.036 0.000 2.103 89 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 89 K C 0.897 177.511 176.600 0.024 0.000 1.048 89 K CA 1.348 57.624 56.287 -0.018 0.000 0.930 89 K CB 0.010 32.522 32.500 0.021 0.000 0.716 89 K HN 0.788 nan 8.250 nan 0.000 0.444 90 G N -0.087 108.760 108.800 0.079 0.000 2.561 90 G HA2 0.321 4.280 3.960 -0.002 0.000 0.310 90 G HA3 0.321 4.280 3.960 -0.002 0.000 0.310 90 G C -3.117 171.847 174.900 0.108 0.000 1.292 90 G CA -0.950 44.195 45.100 0.074 0.000 0.811 90 G HN -0.234 nan 8.290 nan 0.000 0.482 91 P HA 0.326 nan 4.420 nan 0.000 0.265 91 P C -0.550 176.809 177.300 0.098 0.000 1.193 91 P CA 0.142 63.295 63.100 0.089 0.000 0.765 91 P CB 0.540 32.273 31.700 0.056 0.000 0.823 92 R N 2.008 122.581 120.500 0.122 0.000 2.837 92 R HA 0.321 4.660 4.340 -0.002 0.000 0.271 92 R C -0.065 176.293 176.300 0.096 0.000 0.993 92 R CA -0.942 55.213 56.100 0.091 0.000 0.931 92 R CB 1.410 31.843 30.300 0.222 0.000 1.206 92 R HN 0.467 nan 8.270 nan 0.000 0.474 93 N N 1.179 119.887 118.700 0.013 0.000 2.452 93 N HA 0.018 4.757 4.740 -0.002 0.000 0.266 93 N C -0.696 175.037 175.510 0.372 0.000 1.209 93 N CA 0.123 53.239 53.050 0.110 0.000 0.929 93 N CB 0.871 39.365 38.487 0.012 0.000 1.063 93 N HN 0.562 nan 8.380 nan 0.000 0.472 94 A N 5.779 128.726 122.820 0.211 0.000 2.522 94 A HA 0.214 4.533 4.320 -0.002 0.000 0.256 94 A C -1.953 175.784 177.584 0.256 0.000 1.086 94 A CA -0.939 51.219 52.037 0.201 0.000 0.763 94 A CB -0.051 18.906 19.000 -0.072 0.000 1.024 94 A HN 0.577 nan 8.150 nan 0.000 0.502 95 P HA 0.140 nan 4.420 nan 0.000 0.274 95 P C 0.258 177.663 177.300 0.175 0.000 1.246 95 P CA -0.194 62.985 63.100 0.133 0.000 0.795 95 P CB 0.461 32.103 31.700 -0.097 0.000 1.006 96 T N 1.043 115.643 114.554 0.076 0.000 2.916 96 T HA 0.055 4.404 4.350 -0.002 0.000 0.303 96 T C 1.349 176.049 174.700 0.000 0.000 1.025 96 T CA -0.129 62.013 62.100 0.070 0.000 1.142 96 T CB -0.205 68.672 68.868 0.015 0.000 0.947 96 T HN 0.244 nan 8.240 nan 0.000 0.544 97 M N 5.246 124.848 119.600 0.003 0.000 2.319 97 M HA 0.241 4.720 4.480 -0.002 0.000 0.265 97 M C 0.380 176.580 176.300 -0.167 0.000 1.068 97 M CA 1.053 56.272 55.300 -0.134 0.000 1.118 97 M CB -0.476 32.070 32.600 -0.089 0.000 1.395 97 M HN 0.589 nan 8.290 nan 0.000 0.435 98 L N 2.386 123.541 121.223 -0.112 0.000 2.534 98 L HA -0.022 4.317 4.340 -0.002 0.000 0.271 98 L C 0.601 177.401 176.870 -0.117 0.000 1.178 98 L CA -0.094 54.671 54.840 -0.124 0.000 0.907 98 L CB -0.383 41.631 42.059 -0.076 0.000 1.164 98 L HN 0.507 nan 8.230 nan 0.000 0.482 99 N N 1.385 119.994 118.700 -0.152 0.000 2.815 99 N HA -0.277 4.462 4.740 -0.002 0.000 0.247 99 N C 1.178 176.561 175.510 -0.213 0.000 1.030 99 N CA 1.152 54.127 53.050 -0.126 0.000 0.881 99 N CB -0.773 37.791 38.487 0.128 0.000 1.134 99 N HN 0.838 nan 8.380 nan 0.000 0.582 100 A N 0.702 123.374 122.820 -0.248 0.000 1.978 100 A HA -0.069 4.250 4.320 -0.002 0.000 0.220 100 A C 2.272 179.681 177.584 -0.291 0.000 1.170 100 A CA 1.469 53.363 52.037 -0.238 0.000 0.636 100 A CB -0.325 18.532 19.000 -0.240 0.000 0.810 100 A HN 0.295 nan 8.150 nan 0.000 0.448 101 I N -1.134 119.173 120.570 -0.437 0.000 2.300 101 I HA -0.255 3.914 4.170 -0.002 0.000 0.252 101 I C 1.529 177.410 176.117 -0.394 0.000 1.119 101 I CA 1.482 62.492 61.300 -0.484 0.000 1.384 101 I CB -0.309 37.301 38.000 -0.650 0.000 1.062 101 I HN 0.335 nan 8.210 nan 0.000 0.426 102 F N 0.010 119.908 119.950 -0.087 0.000 2.780 102 F HA 0.127 4.653 4.527 -0.002 0.000 0.299 102 F C 0.899 176.654 175.800 -0.075 0.000 1.146 102 F CA -0.239 57.723 58.000 -0.063 0.000 1.428 102 F CB -1.154 37.824 39.000 -0.036 0.000 1.115 102 F HN 0.001 nan 8.300 nan 0.000 0.583 103 N N 0.938 119.642 118.700 0.007 0.000 2.411 103 N HA 0.255 4.994 4.740 -0.002 0.000 0.259 103 N C 1.148 176.606 175.510 -0.086 0.000 1.103 103 N CA 0.319 53.334 53.050 -0.060 0.000 0.954 103 N CB 1.523 39.926 38.487 -0.139 0.000 1.085 103 N HN 0.103 nan 8.380 nan 0.000 0.485 104 A N 2.210 124.995 122.820 -0.059 0.000 1.929 104 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 104 A C 1.029 178.569 177.584 -0.074 0.000 1.176 104 A CA 0.808 52.815 52.037 -0.049 0.000 0.628 104 A CB -0.116 18.880 19.000 -0.006 0.000 0.816 104 A HN 0.641 nan 8.150 nan 0.000 0.444 105 A N -0.337 122.395 122.820 -0.146 0.000 2.354 105 A HA 0.503 4.822 4.320 -0.002 0.000 0.281 105 A C 0.537 177.983 177.584 -0.229 0.000 1.174 105 A CA -0.277 51.638 52.037 -0.205 0.000 0.828 105 A CB 0.324 18.939 19.000 -0.643 0.000 1.099 105 A HN 0.508 nan 8.150 nan 0.000 0.516 106 Q N 1.050 120.725 119.800 -0.208 0.000 2.378 106 Q HA 0.227 4.566 4.340 -0.002 0.000 0.216 106 Q C -0.944 174.566 176.000 -0.815 0.000 0.892 106 Q CA 0.526 55.969 55.803 -0.600 0.000 0.931 106 Q CB 0.455 28.656 28.738 -0.894 0.000 1.086 106 Q HN 0.802 nan 8.270 nan 0.000 0.528 107 F N -2.582 117.338 119.950 -0.050 0.000 2.575 107 F HA 0.235 4.761 4.527 -0.002 0.000 0.330 107 F C 0.361 176.283 175.800 0.203 0.000 1.056 107 F CA -1.160 56.838 58.000 -0.003 0.000 0.964 107 F CB 0.593 39.449 39.000 -0.241 0.000 1.258 107 F HN -0.075 nan 8.300 nan 0.000 0.484 108 W N 0.395 121.931 121.300 0.393 0.000 2.409 108 W HA -0.045 4.614 4.660 -0.002 0.000 0.299 108 W C 0.113 176.839 176.519 0.346 0.000 1.203 108 W CA 1.251 58.815 57.345 0.364 0.000 1.298 108 W CB 0.311 29.989 29.460 0.363 0.000 1.127 108 W HN 0.469 nan 8.180 nan 0.000 0.528 109 D N -2.411 118.297 120.400 0.514 0.000 2.694 109 D HA 0.507 5.146 4.640 -0.002 0.000 0.260 109 D C -0.307 175.962 176.300 -0.053 0.000 1.250 109 D CA -0.224 53.792 54.000 0.027 0.000 0.763 109 D CB 1.199 41.733 40.800 -0.444 0.000 1.311 109 D HN 0.047 nan 8.370 nan 0.000 0.420 110 G N -0.400 108.028 108.800 -0.621 0.000 2.340 110 G HA2 0.344 4.303 3.960 -0.002 0.000 0.299 110 G HA3 0.344 4.303 3.960 -0.002 0.000 0.299 110 G C -1.346 172.883 174.900 -1.117 0.000 1.291 110 G CA -1.059 43.650 45.100 -0.652 0.000 0.841 110 G HN 0.438 nan 8.290 nan 0.000 0.500 111 R N 0.388 120.503 120.500 -0.642 0.000 2.389 111 R HA 0.470 4.809 4.340 -0.002 0.000 0.295 111 R C 1.539 177.633 176.300 -0.343 0.000 1.075 111 R CA 0.293 56.129 56.100 -0.439 0.000 1.005 111 R CB 1.134 31.314 30.300 -0.200 0.000 0.987 111 R HN 0.779 nan 8.270 nan 0.000 0.452 112 A N 3.309 125.960 122.820 -0.282 0.000 1.927 112 A HA -0.288 4.031 4.320 -0.002 0.000 0.220 112 A C 2.129 179.615 177.584 -0.164 0.000 1.185 112 A CA 2.400 54.306 52.037 -0.218 0.000 0.639 112 A CB -0.523 18.402 19.000 -0.124 0.000 0.820 112 A HN 0.834 nan 8.150 nan 0.000 0.451 113 A N -0.296 122.452 122.820 -0.121 0.000 1.930 113 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 113 A C 1.717 179.256 177.584 -0.076 0.000 1.175 113 A CA 1.952 53.941 52.037 -0.081 0.000 0.627 113 A CB -0.658 18.307 19.000 -0.059 0.000 0.815 113 A HN 0.500 nan 8.150 nan 0.000 0.443 114 D N 0.089 120.433 120.400 -0.093 0.000 2.117 114 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 114 D C 1.875 178.154 176.300 -0.034 0.000 0.987 114 D CA 1.045 55.015 54.000 -0.050 0.000 0.829 114 D CB -0.248 40.518 40.800 -0.057 0.000 0.961 114 D HN 0.445 nan 8.370 nan 0.000 0.460 115 L N 0.462 121.609 121.223 -0.127 0.000 2.027 115 L HA -0.102 4.237 4.340 -0.002 0.000 0.206 115 L C 2.532 179.343 176.870 -0.099 0.000 1.074 115 L CA 0.925 55.646 54.840 -0.199 0.000 0.745 115 L CB -0.615 41.131 42.059 -0.522 0.000 0.898 115 L HN 0.003 nan 8.230 nan 0.000 0.433 116 A N 0.021 122.790 122.820 -0.085 0.000 1.923 116 A HA -0.303 4.016 4.320 -0.002 0.000 0.222 116 A C 1.691 179.274 177.584 -0.002 0.000 1.258 116 A CA 2.190 54.210 52.037 -0.028 0.000 0.670 116 A CB -0.615 18.368 19.000 -0.029 0.000 0.834 116 A HN 0.514 nan 8.150 nan 0.000 0.470 117 E N -0.201 119.997 120.200 -0.004 0.000 2.490 117 E HA 0.349 4.698 4.350 -0.002 0.000 0.232 117 E C -0.791 175.824 176.600 0.025 0.000 1.091 117 E CA -0.315 56.093 56.400 0.013 0.000 1.050 117 E CB 0.013 29.720 29.700 0.011 0.000 1.342 117 E HN 0.361 nan 8.360 nan 0.000 0.454 118 Q N 2.494 122.313 119.800 0.032 0.000 2.616 118 Q HA 0.403 4.742 4.340 -0.002 0.000 0.250 118 Q C -0.211 175.831 176.000 0.070 0.000 0.991 118 Q CA -0.095 55.734 55.803 0.044 0.000 0.707 118 Q CB 1.149 29.875 28.738 -0.021 0.000 1.247 118 Q HN 0.443 nan 8.270 nan 0.000 0.491 119 A N 3.898 126.758 122.820 0.066 0.000 1.824 119 A HA -0.042 4.277 4.320 -0.002 0.000 0.215 119 A C 0.289 177.911 177.584 0.063 0.000 1.209 119 A CA 1.071 53.144 52.037 0.060 0.000 0.614 119 A CB -0.279 18.755 19.000 0.057 0.000 0.852 119 A HN 0.595 nan 8.150 nan 0.000 0.447 120 K N 0.240 120.692 120.400 0.086 0.000 2.382 120 K HA 0.400 4.719 4.320 -0.002 0.000 0.275 120 K C 0.667 177.312 176.600 0.075 0.000 1.009 120 K CA 0.103 56.441 56.287 0.085 0.000 0.970 120 K CB 0.610 33.187 32.500 0.129 0.000 0.934 120 K HN 0.446 nan 8.250 nan 0.000 0.479 121 G N 2.240 111.005 108.800 -0.058 0.000 2.553 121 G HA2 0.084 4.043 3.960 -0.002 0.000 0.278 121 G HA3 0.084 4.043 3.960 -0.002 0.000 0.278 121 G C -1.488 173.294 174.900 -0.197 0.000 1.349 121 G CA -1.057 43.853 45.100 -0.317 0.000 1.037 121 G HN 0.413 nan 8.290 nan 0.000 0.508 122 P HA -0.060 nan 4.420 nan 0.000 0.222 122 P C 1.866 179.159 177.300 -0.011 0.000 1.147 122 P CA 0.468 63.452 63.100 -0.193 0.000 0.790 122 P CB 0.061 31.426 31.700 -0.558 0.000 0.780 123 V N 0.474 120.410 119.914 0.037 0.000 2.358 123 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 123 V C 2.444 178.776 176.094 0.398 0.000 1.047 123 V CA 1.914 64.389 62.300 0.292 0.000 1.035 123 V CB -1.145 30.797 31.823 0.198 0.000 0.658 123 V HN 0.207 nan 8.190 nan 0.000 0.452 124 Q N -0.237 119.746 119.800 0.305 0.000 2.350 124 Q HA 0.380 4.719 4.340 -0.002 0.000 0.225 124 Q C 1.065 177.233 176.000 0.280 0.000 0.878 124 Q CA 0.383 56.399 55.803 0.354 0.000 0.935 124 Q CB 0.304 29.212 28.738 0.282 0.000 1.099 124 Q HN 0.535 nan 8.270 nan 0.000 0.527 125 A N 1.230 124.216 122.820 0.277 0.000 2.537 125 A HA 0.375 4.694 4.320 -0.002 0.000 0.260 125 A C 1.275 179.054 177.584 0.325 0.000 1.082 125 A CA 0.969 53.194 52.037 0.312 0.000 0.765 125 A CB -0.673 18.544 19.000 0.362 0.000 1.019 125 A HN 0.539 nan 8.150 nan 0.000 0.507 126 G N 1.189 110.131 108.800 0.236 0.000 2.253 126 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.251 126 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.251 126 G C 0.778 175.725 174.900 0.079 0.000 0.998 126 G CA 0.603 45.797 45.100 0.156 0.000 0.621 126 G HN 2.252 nan 8.290 nan 0.000 0.524 131 N N 0.329 118.964 118.700 -0.108 0.000 2.325 131 N HA 0.127 4.866 4.740 -0.002 0.000 0.182 131 N C 1.232 176.649 175.510 -0.156 0.000 1.088 131 N CA 0.857 53.839 53.050 -0.114 0.000 0.879 131 N CB -0.194 38.244 38.487 -0.080 0.000 0.983 131 N HN 0.692 nan 8.380 nan 0.000 0.471 132 T N 2.340 116.777 114.554 -0.195 0.000 2.544 132 T HA -0.127 4.222 4.350 -0.002 0.000 0.264 132 T C -0.790 173.686 174.700 -0.373 0.000 1.096 132 T CA 1.541 63.485 62.100 -0.260 0.000 1.181 132 T CB -1.129 67.568 68.868 -0.284 0.000 0.864 132 T HN 0.219 nan 8.240 nan 0.000 0.415 133 P HA -0.112 nan 4.420 nan 0.000 0.215 133 P C 1.134 178.296 177.300 -0.231 0.000 1.163 133 P CA 1.356 64.101 63.100 -0.592 0.000 0.894 133 P CB -0.161 31.234 31.700 -0.507 0.000 0.791 134 D N -1.402 118.887 120.400 -0.184 0.000 2.144 134 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 134 D C 2.123 178.358 176.300 -0.109 0.000 0.984 134 D CA 1.024 54.953 54.000 -0.118 0.000 0.834 134 D CB -0.464 40.279 40.800 -0.094 0.000 0.955 134 D HN 0.138 nan 8.370 nan 0.000 0.465 135 Q N 0.201 119.930 119.800 -0.118 0.000 2.123 135 Q HA -0.042 4.297 4.340 -0.002 0.000 0.199 135 Q C 2.462 178.398 176.000 -0.105 0.000 0.966 135 Q CA 0.345 56.090 55.803 -0.095 0.000 0.845 135 Q CB -0.378 28.310 28.738 -0.084 0.000 0.907 135 Q HN 0.212 nan 8.270 nan 0.000 0.439 136 V N 0.230 120.061 119.914 -0.138 0.000 2.295 136 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 136 V C 2.482 178.471 176.094 -0.176 0.000 1.049 136 V CA 1.391 63.587 62.300 -0.173 0.000 1.024 136 V CB -0.646 31.024 31.823 -0.254 0.000 0.648 136 V HN 0.087 nan 8.190 nan 0.000 0.447 137 V N -0.168 119.659 119.914 -0.146 0.000 2.287 137 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 137 V C 2.429 178.437 176.094 -0.143 0.000 1.053 137 V CA 2.262 64.464 62.300 -0.163 0.000 1.027 137 V CB -0.790 30.959 31.823 -0.124 0.000 0.646 137 V HN 0.537 nan 8.190 nan 0.000 0.447 138 K N -0.335 120.003 120.400 -0.103 0.000 2.063 138 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 138 K C 2.233 178.797 176.600 -0.061 0.000 1.048 138 K CA 1.976 58.219 56.287 -0.073 0.000 0.928 138 K CB -0.490 31.976 32.500 -0.056 0.000 0.713 138 K HN 0.490 nan 8.250 nan 0.000 0.442 139 T N 1.583 116.096 114.554 -0.068 0.000 2.708 139 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 139 T C 1.917 176.589 174.700 -0.046 0.000 1.037 139 T CA 1.170 63.246 62.100 -0.040 0.000 1.146 139 T CB -0.182 68.660 68.868 -0.042 0.000 0.865 139 T HN 0.130 nan 8.240 nan 0.000 0.435 140 I N 1.507 121.987 120.570 -0.150 0.000 2.179 140 I HA -0.183 3.986 4.170 -0.002 0.000 0.242 140 I C 2.390 178.466 176.117 -0.069 0.000 1.088 140 I CA 0.974 62.128 61.300 -0.243 0.000 1.357 140 I CB -0.340 37.396 38.000 -0.440 0.000 1.051 140 I HN 0.156 nan 8.210 nan 0.000 0.409 141 N N 0.489 119.136 118.700 -0.088 0.000 2.381 141 N HA -0.126 4.613 4.740 -0.002 0.000 0.182 141 N C 1.942 177.463 175.510 0.018 0.000 1.025 141 N CA 1.536 54.562 53.050 -0.041 0.000 0.888 141 N CB -0.235 38.213 38.487 -0.064 0.000 0.965 141 N HN 0.394 nan 8.380 nan 0.000 0.438 142 S N -0.702 115.016 115.700 0.030 0.000 2.515 142 S HA 0.065 4.534 4.470 -0.002 0.000 0.231 142 S C 0.797 175.446 174.600 0.082 0.000 0.987 142 S CA 0.239 58.468 58.200 0.047 0.000 0.936 142 S CB -0.059 63.164 63.200 0.039 0.000 0.766 142 S HN 0.133 nan 8.310 nan 0.000 0.528 143 M N 2.222 121.903 119.600 0.136 0.000 2.043 143 M HA 0.361 4.840 4.480 -0.002 0.000 0.322 143 M C -2.113 174.283 176.300 0.159 0.000 0.962 143 M CA -2.292 53.106 55.300 0.164 0.000 0.927 143 M CB 2.077 34.838 32.600 0.268 0.000 1.466 143 M HN -0.093 nan 8.290 nan 0.000 0.412 144 P HA -0.175 nan 4.420 nan 0.000 0.218 144 P C 0.492 177.850 177.300 0.097 0.000 1.148 144 P CA 1.550 64.704 63.100 0.090 0.000 0.822 144 P CB 0.173 31.908 31.700 0.057 0.000 0.784 145 E N -1.326 118.911 120.200 0.061 0.000 2.110 145 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 145 E C 2.054 178.701 176.600 0.078 0.000 0.988 145 E CA 0.957 57.369 56.400 0.020 0.000 0.804 145 E CB -0.603 29.054 29.700 -0.071 0.000 0.745 145 E HN 0.268 nan 8.360 nan 0.000 0.458 146 Y N 0.504 120.883 120.300 0.133 0.000 2.200 146 Y HA -0.186 4.363 4.550 -0.002 0.000 0.290 146 Y C 2.314 178.387 175.900 0.289 0.000 1.137 146 Y CA 0.619 58.856 58.100 0.229 0.000 1.163 146 Y CB -0.487 38.105 38.460 0.220 0.000 0.988 146 Y HN -0.118 nan 8.280 nan 0.000 0.518 147 V N 0.028 120.153 119.914 0.351 0.000 2.343 147 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 147 V C 2.309 178.555 176.094 0.253 0.000 1.051 147 V CA 2.205 64.652 62.300 0.245 0.000 1.036 147 V CB -0.543 31.358 31.823 0.131 0.000 0.654 147 V HN 0.417 nan 8.190 nan 0.000 0.451 148 E N 0.314 120.631 120.200 0.194 0.000 2.077 148 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 148 E C 2.257 178.955 176.600 0.163 0.000 0.989 148 E CA 1.373 57.860 56.400 0.145 0.000 0.800 148 E CB -0.198 29.556 29.700 0.091 0.000 0.746 148 E HN 0.557 nan 8.360 nan 0.000 0.452 149 A N 0.305 123.241 122.820 0.194 0.000 1.902 149 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 149 A C 1.908 179.592 177.584 0.166 0.000 1.181 149 A CA 1.208 53.331 52.037 0.144 0.000 0.623 149 A CB -0.845 18.236 19.000 0.135 0.000 0.818 149 A HN 0.354 nan 8.150 nan 0.000 0.443 150 F N 0.117 120.192 119.950 0.209 0.000 2.186 150 F HA -0.080 4.446 4.527 -0.001 0.000 0.299 150 F C 2.349 178.311 175.800 0.270 0.000 1.090 150 F CA 1.769 59.945 58.000 0.294 0.000 1.307 150 F CB -0.084 39.072 39.000 0.260 0.000 1.019 150 F HN 0.116 nan 8.300 nan 0.000 0.489 151 K N -0.193 120.418 120.400 0.352 0.000 2.057 151 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 151 K C 2.254 178.943 176.600 0.147 0.000 1.049 151 K CA 1.269 57.693 56.287 0.228 0.000 0.931 151 K CB -0.438 32.158 32.500 0.160 0.000 0.714 151 K HN 0.235 nan 8.250 nan 0.000 0.440 152 A N 1.053 123.929 122.820 0.095 0.000 1.968 152 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 152 A C 2.239 179.783 177.584 -0.067 0.000 1.169 152 A CA 1.537 53.583 52.037 0.016 0.000 0.638 152 A CB -0.354 18.646 19.000 0.000 0.000 0.812 152 A HN 0.321 nan 8.150 nan 0.000 0.446 153 A N -1.396 121.348 122.820 -0.127 0.000 1.970 153 A HA 0.312 4.630 4.320 -0.002 0.000 0.216 153 A C 0.578 177.776 177.584 -0.643 0.000 1.170 153 A CA 0.582 52.352 52.037 -0.445 0.000 0.645 153 A CB -0.240 18.374 19.000 -0.643 0.000 0.816 153 A HN 0.418 nan 8.150 nan 0.000 0.447 154 F N -0.150 119.816 119.950 0.026 0.000 2.471 154 F HA 0.311 4.837 4.527 -0.001 0.000 0.318 154 F C -1.678 174.155 175.800 0.055 0.000 1.308 154 F CA -1.985 56.044 58.000 0.049 0.000 1.162 154 F CB 1.239 40.296 39.000 0.095 0.000 1.383 154 F HN 0.108 nan 8.300 nan 0.000 0.552 155 P HA -0.128 nan 4.420 nan 0.000 0.221 155 P C 0.829 178.186 177.300 0.095 0.000 1.150 155 P CA 1.290 64.445 63.100 0.092 0.000 0.800 155 P CB 0.467 32.191 31.700 0.040 0.000 0.787 156 E N 0.257 120.519 120.200 0.103 0.000 2.502 156 E HA 0.063 4.412 4.350 -0.002 0.000 0.194 156 E C 0.273 176.930 176.600 0.094 0.000 1.062 156 E CA 0.387 56.838 56.400 0.085 0.000 0.867 156 E CB 0.098 29.842 29.700 0.073 0.000 0.888 156 E HN 0.540 nan 8.360 nan 0.000 0.510 157 E N -0.442 119.832 120.200 0.123 0.000 2.199 157 E HA 0.472 4.821 4.350 -0.002 0.000 0.269 157 E C 0.233 176.886 176.600 0.088 0.000 0.899 157 E CA -0.344 56.118 56.400 0.103 0.000 0.772 157 E CB 1.877 31.647 29.700 0.116 0.000 1.155 157 E HN -0.041 nan 8.360 nan 0.000 0.408 158 A N 2.488 125.344 122.820 0.060 0.000 1.935 158 A HA -0.071 4.248 4.320 -0.002 0.000 0.214 158 A C 0.969 178.578 177.584 0.042 0.000 1.178 158 A CA 0.896 52.962 52.037 0.049 0.000 0.640 158 A CB 0.141 19.162 19.000 0.035 0.000 0.825 158 A HN 0.508 nan 8.150 nan 0.000 0.447 159 D N -0.494 119.924 120.400 0.029 0.000 2.622 159 D HA 0.251 4.890 4.640 -0.002 0.000 0.262 159 D C -1.750 174.549 176.300 -0.003 0.000 1.189 159 D CA -1.914 52.091 54.000 0.007 0.000 0.985 159 D CB 0.798 41.594 40.800 -0.007 0.000 0.994 159 D HN 0.183 nan 8.370 nan 0.000 0.513 160 P HA -0.030 nan 4.420 nan 0.000 0.229 160 P C 0.357 177.655 177.300 -0.004 0.000 1.160 160 P CA 0.168 63.308 63.100 0.067 0.000 0.777 160 P CB 0.471 32.327 31.700 0.261 0.000 0.814 161 V N 2.021 121.852 119.914 -0.139 0.000 2.221 161 V HA 0.192 4.311 4.120 -0.002 0.000 0.258 161 V C 0.713 176.634 176.094 -0.288 0.000 1.179 161 V CA 0.022 62.044 62.300 -0.464 0.000 1.022 161 V CB -0.468 31.039 31.823 -0.526 0.000 1.228 161 V HN 0.247 nan 8.190 nan 0.000 0.487 162 T N -1.076 113.368 114.554 -0.184 0.000 2.916 162 T HA 0.512 4.861 4.350 -0.002 0.000 0.292 162 T C 0.486 175.215 174.700 0.049 0.000 1.064 162 T CA -0.550 61.517 62.100 -0.055 0.000 1.011 162 T CB 1.815 70.663 68.868 -0.033 0.000 1.152 162 T HN 0.071 nan 8.240 nan 0.000 0.510 163 F N 0.996 120.928 119.950 -0.031 0.000 2.234 163 F HA 0.041 4.567 4.527 -0.001 0.000 0.299 163 F C 1.725 177.618 175.800 0.155 0.000 1.087 163 F CA 1.407 59.431 58.000 0.040 0.000 1.340 163 F CB -0.400 38.581 39.000 -0.033 0.000 1.031 163 F HN 0.628 nan 8.300 nan 0.000 0.500 164 D N 0.158 120.651 120.400 0.156 0.000 2.116 164 D HA -0.215 4.424 4.640 -0.002 0.000 0.193 164 D C 1.873 178.165 176.300 -0.013 0.000 0.998 164 D CA 1.485 55.525 54.000 0.067 0.000 0.836 164 D CB -0.457 40.369 40.800 0.044 0.000 0.951 164 D HN 0.238 nan 8.370 nan 0.000 0.449 165 N N -0.467 118.192 118.700 -0.069 0.000 2.300 165 N HA -0.077 4.662 4.740 -0.002 0.000 0.179 165 N C 1.537 177.115 175.510 0.114 0.000 1.016 165 N CA 0.107 53.025 53.050 -0.220 0.000 0.876 165 N CB -0.420 37.639 38.487 -0.712 0.000 0.979 165 N HN 0.192 nan 8.380 nan 0.000 0.432 166 F N 1.778 121.757 119.950 0.047 0.000 2.091 166 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 166 F C 2.088 177.809 175.800 -0.133 0.000 1.103 166 F CA 1.764 59.768 58.000 0.006 0.000 1.228 166 F CB -0.316 38.522 39.000 -0.271 0.000 0.984 166 F HN 0.045 nan 8.300 nan 0.000 0.477 167 A N 0.041 122.777 122.820 -0.139 0.000 1.968 167 A HA 0.121 4.440 4.320 -0.002 0.000 0.217 167 A C 2.317 179.844 177.584 -0.094 0.000 1.169 167 A CA 1.263 53.192 52.037 -0.180 0.000 0.638 167 A CB -1.397 17.552 19.000 -0.085 0.000 0.812 167 A HN 0.523 nan 8.150 nan 0.000 0.446 168 A N 0.011 122.827 122.820 -0.006 0.000 1.897 168 A HA 0.246 4.565 4.320 -0.002 0.000 0.215 168 A C 2.482 180.111 177.584 0.074 0.000 1.181 168 A CA 1.775 53.852 52.037 0.068 0.000 0.620 168 A CB -0.962 18.135 19.000 0.162 0.000 0.821 168 A HN 0.939 nan 8.150 nan 0.000 0.443 169 A N 0.161 123.042 122.820 0.102 0.000 1.877 169 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 169 A C 2.117 179.657 177.584 -0.072 0.000 1.186 169 A CA 1.597 53.626 52.037 -0.014 0.000 0.620 169 A CB -0.668 18.275 19.000 -0.094 0.000 0.822 169 A HN 0.488 nan 8.150 nan 0.000 0.443 170 I N -0.645 119.836 120.570 -0.148 0.000 2.208 170 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 170 I C 2.572 178.684 176.117 -0.008 0.000 1.097 170 I CA 1.866 63.122 61.300 -0.074 0.000 1.363 170 I CB -0.324 37.562 38.000 -0.189 0.000 1.051 170 I HN 0.557 nan 8.210 nan 0.000 0.413 171 E N 0.659 120.827 120.200 -0.055 0.000 2.110 171 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 171 E C 2.208 178.761 176.600 -0.078 0.000 0.988 171 E CA 1.086 57.444 56.400 -0.070 0.000 0.804 171 E CB 0.074 29.736 29.700 -0.064 0.000 0.745 171 E HN 0.478 nan 8.360 nan 0.000 0.458 172 Q N -0.316 119.456 119.800 -0.046 0.000 2.061 172 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 172 Q C 2.148 178.127 176.000 -0.036 0.000 0.984 172 Q CA 1.526 57.298 55.803 -0.052 0.000 0.846 172 Q CB -0.406 28.300 28.738 -0.054 0.000 0.902 172 Q HN 0.366 nan 8.270 nan 0.000 0.421 173 F N 2.141 121.994 119.950 -0.162 0.000 2.126 173 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 173 F C 2.295 177.952 175.800 -0.239 0.000 1.096 173 F CA 1.830 59.716 58.000 -0.191 0.000 1.255 173 F CB -0.310 38.572 39.000 -0.196 0.000 0.997 173 F HN 0.127 nan 8.300 nan 0.000 0.479 174 E N 0.294 120.277 120.200 -0.362 0.000 2.118 174 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 174 E C 2.207 178.539 176.600 -0.446 0.000 0.992 174 E CA 1.124 57.242 56.400 -0.471 0.000 0.804 174 E CB -0.383 29.150 29.700 -0.279 0.000 0.741 174 E HN 0.455 nan 8.360 nan 0.000 0.458 175 A N 0.578 123.199 122.820 -0.332 0.000 2.024 175 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 175 A C 2.303 179.713 177.584 -0.289 0.000 1.164 175 A CA 2.043 53.899 52.037 -0.301 0.000 0.643 175 A CB -0.880 18.003 19.000 -0.196 0.000 0.806 175 A HN 0.512 nan 8.150 nan 0.000 0.451 176 T N -2.665 111.693 114.554 -0.327 0.000 3.100 176 T HA 0.283 4.632 4.350 -0.002 0.000 0.253 176 T C 0.688 175.184 174.700 -0.339 0.000 1.118 176 T CA 0.156 62.088 62.100 -0.280 0.000 1.058 176 T CB -0.338 68.397 68.868 -0.222 0.000 0.953 176 T HN 0.244 nan 8.240 nan 0.000 0.515 177 L N 2.930 123.879 121.223 -0.456 0.000 2.865 177 L HA 0.496 4.835 4.340 -0.002 0.000 0.233 177 L C -0.039 176.668 176.870 -0.272 0.000 1.320 177 L CA -0.704 53.886 54.840 -0.416 0.000 1.225 177 L CB -0.466 41.250 42.059 -0.572 0.000 1.542 177 L HN 0.435 nan 8.230 nan 0.000 0.432 178 I N -2.192 118.268 120.570 -0.182 0.000 2.750 178 I HA 0.621 4.790 4.170 -0.002 0.000 0.308 178 I C 0.229 176.326 176.117 -0.033 0.000 1.016 178 I CA -0.516 60.738 61.300 -0.077 0.000 1.098 178 I CB 2.227 40.232 38.000 0.007 0.000 1.279 178 I HN 0.086 nan 8.210 nan 0.000 0.454 179 T N 1.381 115.942 114.554 0.011 0.000 3.150 179 T HA 0.509 4.858 4.350 -0.002 0.000 0.383 179 T C -2.474 172.235 174.700 0.016 0.000 1.313 179 T CA -1.674 60.424 62.100 -0.003 0.000 1.235 179 T CB 0.443 69.298 68.868 -0.022 0.000 1.088 179 T HN 0.491 nan 8.240 nan 0.000 0.556 180 P HA 0.333 nan 4.420 nan 0.000 0.274 180 P C -0.087 177.216 177.300 0.006 0.000 1.256 180 P CA -0.195 62.916 63.100 0.019 0.000 0.795 180 P CB 0.386 32.095 31.700 0.015 0.000 1.038 181 N N -2.847 115.856 118.700 0.005 0.000 2.818 181 N HA -0.123 4.616 4.740 -0.002 0.000 0.250 181 N C 0.069 175.578 175.510 -0.001 0.000 1.108 181 N CA 1.000 54.049 53.050 -0.001 0.000 0.745 181 N CB -2.452 36.031 38.487 -0.006 0.000 1.104 181 N HN 0.669 nan 8.380 nan 0.000 0.557 182 S N -1.106 114.596 115.700 0.004 0.000 2.580 182 S HA 0.491 4.960 4.470 -0.002 0.000 0.266 182 S C 1.745 176.359 174.600 0.024 0.000 1.354 182 S CA 0.074 58.273 58.200 -0.002 0.000 1.008 182 S CB 1.418 64.608 63.200 -0.017 0.000 0.898 182 S HN 0.411 nan 8.310 nan 0.000 0.555 183 A N 1.786 124.617 122.820 0.019 0.000 1.908 183 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 183 A C 1.831 179.489 177.584 0.124 0.000 1.181 183 A CA 1.755 53.823 52.037 0.051 0.000 0.627 183 A CB -1.179 17.836 19.000 0.025 0.000 0.818 183 A HN 1.049 nan 8.150 nan 0.000 0.445 184 F N 1.358 121.301 119.950 -0.011 0.000 2.134 184 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 184 F C 1.631 177.533 175.800 0.171 0.000 1.097 184 F CA 2.139 60.190 58.000 0.084 0.000 1.264 184 F CB -0.346 38.630 39.000 -0.042 0.000 1.001 184 F HN 0.237 nan 8.300 nan 0.000 0.479 185 D N 0.058 120.415 120.400 -0.071 0.000 2.144 185 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 185 D C 2.422 178.643 176.300 -0.131 0.000 0.978 185 D CA 1.144 55.048 54.000 -0.160 0.000 0.833 185 D CB -0.284 40.516 40.800 -0.001 0.000 0.961 185 D HN 0.324 nan 8.370 nan 0.000 0.470 186 R N -0.426 120.048 120.500 -0.043 0.000 2.081 186 R HA -0.108 4.230 4.340 -0.002 0.000 0.235 186 R C 2.253 178.535 176.300 -0.031 0.000 1.131 186 R CA 0.698 56.782 56.100 -0.026 0.000 0.960 186 R CB -0.517 29.790 30.300 0.011 0.000 0.856 186 R HN 0.226 nan 8.270 nan 0.000 0.436 187 F N 1.805 121.677 119.950 -0.129 0.000 2.069 187 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 187 F C 2.093 177.790 175.800 -0.172 0.000 1.113 187 F CA 1.376 59.304 58.000 -0.120 0.000 1.214 187 F CB -0.449 38.504 39.000 -0.078 0.000 0.978 187 F HN -0.099 nan 8.300 nan 0.000 0.474 188 L N 0.210 121.220 121.223 -0.354 0.000 2.021 188 L HA -0.292 4.047 4.340 -0.002 0.000 0.215 188 L C 2.567 179.244 176.870 -0.323 0.000 1.074 188 L CA 1.680 56.278 54.840 -0.403 0.000 0.760 188 L CB -1.089 40.733 42.059 -0.394 0.000 0.889 188 L HN 0.345 nan 8.230 nan 0.000 0.433 189 A N -1.383 121.296 122.820 -0.236 0.000 2.209 189 A HA 0.134 4.453 4.320 -0.002 0.000 0.212 189 A C 1.627 179.099 177.584 -0.186 0.000 1.158 189 A CA 1.204 53.139 52.037 -0.170 0.000 0.742 189 A CB -0.332 18.601 19.000 -0.111 0.000 0.790 189 A HN 0.661 nan 8.150 nan 0.000 0.472 190 G N -1.182 107.454 108.800 -0.273 0.000 2.318 190 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.172 190 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.172 190 G C -0.165 174.619 174.900 -0.194 0.000 1.002 190 G CA 0.139 45.090 45.100 -0.248 0.000 0.697 190 G HN 0.424 nan 8.290 nan 0.000 0.483 191 D N 1.500 121.816 120.400 -0.140 0.000 2.453 191 D HA 0.410 5.049 4.640 -0.002 0.000 0.223 191 D C 1.162 177.509 176.300 0.077 0.000 1.183 191 D CA -0.444 53.538 54.000 -0.029 0.000 0.933 191 D CB 0.467 41.270 40.800 0.004 0.000 1.038 191 D HN 0.095 nan 8.370 nan 0.000 0.513 192 D N 2.651 123.097 120.400 0.078 0.000 2.149 192 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 192 D C 1.623 178.052 176.300 0.215 0.000 0.990 192 D CA 1.086 55.221 54.000 0.226 0.000 0.839 192 D CB 0.037 40.918 40.800 0.136 0.000 0.948 192 D HN 0.537 nan 8.370 nan 0.000 0.460 193 A N 0.376 123.269 122.820 0.121 0.000 2.206 193 A HA 0.230 4.549 4.320 -0.002 0.000 0.211 193 A C 2.154 179.790 177.584 0.086 0.000 1.158 193 A CA 1.092 53.180 52.037 0.086 0.000 0.761 193 A CB -0.261 18.770 19.000 0.052 0.000 0.801 193 A HN 0.183 nan 8.150 nan 0.000 0.473 194 A N -0.747 122.147 122.820 0.123 0.000 2.070 194 A HA 0.199 4.518 4.320 -0.002 0.000 0.220 194 A C 1.083 178.715 177.584 0.079 0.000 1.159 194 A CA 0.874 52.971 52.037 0.101 0.000 0.656 194 A CB -0.280 18.796 19.000 0.126 0.000 0.800 194 A HN 0.529 nan 8.150 nan 0.000 0.453 195 M N -0.060 119.581 119.600 0.069 0.000 2.535 195 M HA 0.305 4.784 4.480 -0.002 0.000 0.314 195 M C 0.253 176.547 176.300 -0.009 0.000 1.153 195 M CA -0.574 54.727 55.300 0.001 0.000 0.924 195 M CB 2.243 34.780 32.600 -0.104 0.000 1.710 195 M HN 0.280 nan 8.290 nan 0.000 0.451 196 T N -2.493 112.055 114.554 -0.009 0.000 2.766 196 T HA 0.124 4.473 4.350 -0.002 0.000 0.295 196 T C 0.556 175.243 174.700 -0.022 0.000 1.024 196 T CA -0.503 61.592 62.100 -0.007 0.000 1.018 196 T CB 0.635 69.502 68.868 -0.002 0.000 1.002 196 T HN 0.592 nan 8.240 nan 0.000 0.532 197 D N 0.019 120.412 120.400 -0.012 0.000 2.126 197 D HA -0.178 4.461 4.640 -0.002 0.000 0.190 197 D C 2.093 178.382 176.300 -0.019 0.000 1.001 197 D CA 1.935 55.926 54.000 -0.015 0.000 0.841 197 D CB -0.437 40.361 40.800 -0.003 0.000 0.949 197 D HN 0.856 nan 8.370 nan 0.000 0.446 198 Q N 0.460 120.255 119.800 -0.008 0.000 2.096 198 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 198 Q C 1.844 177.845 176.000 0.002 0.000 0.982 198 Q CA 1.537 57.339 55.803 -0.002 0.000 0.850 198 Q CB 0.013 28.754 28.738 0.005 0.000 0.901 198 Q HN 0.329 nan 8.270 nan 0.000 0.422 199 E N 0.163 120.365 120.200 0.005 0.000 2.077 199 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 199 E C 2.004 178.603 176.600 -0.002 0.000 0.989 199 E CA 1.328 57.754 56.400 0.043 0.000 0.800 199 E CB 0.105 29.828 29.700 0.039 0.000 0.746 199 E HN 0.329 nan 8.360 nan 0.000 0.452 200 K N 0.499 120.848 120.400 -0.085 0.000 2.057 200 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 200 K C 2.174 178.696 176.600 -0.131 0.000 1.050 200 K CA 0.818 57.002 56.287 -0.171 0.000 0.935 200 K CB -0.075 32.309 32.500 -0.193 0.000 0.715 200 K HN 0.008 nan 8.250 nan 0.000 0.439 201 R N 0.331 120.787 120.500 -0.073 0.000 2.117 201 R HA -0.129 4.210 4.340 -0.002 0.000 0.243 201 R C 2.498 178.758 176.300 -0.067 0.000 1.143 201 R CA 1.448 57.517 56.100 -0.051 0.000 0.968 201 R CB -0.618 29.669 30.300 -0.021 0.000 0.863 201 R HN 0.343 nan 8.270 nan 0.000 0.444 202 G N 1.626 110.386 108.800 -0.066 0.000 2.421 202 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.216 202 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.216 202 G C 1.354 176.047 174.900 -0.346 0.000 1.171 202 G CA 0.432 45.494 45.100 -0.062 0.000 0.775 202 G HN 0.185 nan 8.290 nan 0.000 0.543 203 L N 0.640 121.405 121.223 -0.764 0.000 2.021 203 L HA -0.182 4.157 4.340 -0.002 0.000 0.215 203 L C 2.761 179.431 176.870 -0.335 0.000 1.074 203 L CA 2.800 56.988 54.840 -1.087 0.000 0.760 203 L CB -0.910 40.732 42.059 -0.696 0.000 0.889 203 L HN 0.444 nan 8.230 nan 0.000 0.433 204 Q N -1.038 118.658 119.800 -0.173 0.000 2.061 204 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 204 Q C 2.127 178.122 176.000 -0.008 0.000 0.984 204 Q CA 2.031 57.806 55.803 -0.046 0.000 0.846 204 Q CB -0.244 28.476 28.738 -0.031 0.000 0.902 204 Q HN 0.668 nan 8.270 nan 0.000 0.421 205 A N 0.087 122.901 122.820 -0.011 0.000 1.933 205 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 205 A C 1.841 179.464 177.584 0.066 0.000 1.175 205 A CA 1.178 53.230 52.037 0.024 0.000 0.628 205 A CB -0.953 18.065 19.000 0.031 0.000 0.814 205 A HN 0.591 nan 8.150 nan 0.000 0.444 206 F N 0.217 120.126 119.950 -0.067 0.000 2.126 206 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 206 F C 2.352 178.195 175.800 0.072 0.000 1.096 206 F CA 2.166 60.178 58.000 0.020 0.000 1.255 206 F CB -0.151 38.846 39.000 -0.006 0.000 0.997 206 F HN 0.147 nan 8.300 nan 0.000 0.479 207 M N -0.333 119.386 119.600 0.197 0.000 2.288 207 M HA -0.098 4.381 4.480 -0.002 0.000 0.266 207 M C 2.008 178.312 176.300 0.007 0.000 1.072 207 M CA 1.627 56.994 55.300 0.111 0.000 1.132 207 M CB -0.426 32.257 32.600 0.139 0.000 1.386 207 M HN 0.306 nan 8.290 nan 0.000 0.432 208 E N -0.190 120.013 120.200 0.004 0.000 2.276 208 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 208 E C 1.457 178.036 176.600 -0.035 0.000 0.983 208 E CA 1.382 57.773 56.400 -0.015 0.000 0.861 208 E CB -0.234 29.463 29.700 -0.005 0.000 0.817 208 E HN 0.404 nan 8.360 nan 0.000 0.485 209 T N -2.994 111.531 114.554 -0.049 0.000 3.129 209 T HA 0.379 4.728 4.350 -0.002 0.000 0.251 209 T C 1.408 176.053 174.700 -0.091 0.000 1.117 209 T CA 0.348 62.412 62.100 -0.059 0.000 1.034 209 T CB 0.560 69.401 68.868 -0.046 0.000 0.968 209 T HN 0.419 nan 8.240 nan 0.000 0.526 210 G N -0.194 108.536 108.800 -0.118 0.000 2.184 210 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.206 210 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.206 210 G C 1.073 175.865 174.900 -0.179 0.000 0.995 210 G CA -0.128 44.896 45.100 -0.126 0.000 0.651 210 G HN 0.550 nan 8.290 nan 0.000 0.511 211 C N 1.246 120.358 119.300 -0.314 0.000 2.435 211 C HA 0.065 4.524 4.460 -0.002 0.000 0.279 211 C C 3.167 178.006 174.990 -0.252 0.000 1.321 211 C CA 2.100 60.856 59.018 -0.437 0.000 1.752 211 C CB -1.362 25.650 27.740 -1.214 0.000 1.959 211 C HN 0.876 nan 8.230 nan 0.000 0.500 212 T N -0.219 114.226 114.554 -0.181 0.000 3.098 212 T HA 0.052 4.401 4.350 -0.002 0.000 0.266 212 T C 1.732 176.484 174.700 0.087 0.000 1.145 212 T CA 1.146 63.277 62.100 0.053 0.000 1.092 212 T CB -0.319 68.532 68.868 -0.028 0.000 0.908 212 T HN 0.529 nan 8.240 nan 0.000 0.526 213 A N 0.244 123.062 122.820 -0.004 0.000 2.024 213 A HA 0.006 4.324 4.320 -0.002 0.000 0.220 213 A C 2.388 180.048 177.584 0.126 0.000 1.164 213 A CA 1.446 53.493 52.037 0.016 0.000 0.643 213 A CB -0.906 18.066 19.000 -0.047 0.000 0.806 213 A HN 0.747 nan 8.150 nan 0.000 0.451 214 C N -3.111 116.206 119.300 0.028 0.000 3.836 214 C HA 0.289 4.748 4.460 -0.002 0.000 0.470 214 C C 0.407 175.227 174.990 -0.282 0.000 1.496 214 C CA -0.623 58.313 59.018 -0.136 0.000 2.135 214 C CB -0.419 26.951 27.740 -0.615 0.000 3.162 214 C HN 0.575 nan 8.230 nan 0.000 0.666 215 H N 1.482 120.607 119.070 0.091 0.000 2.572 215 H HA 0.436 4.990 4.556 -0.002 0.000 0.248 215 H C -0.731 174.763 175.328 0.276 0.000 1.397 215 H CA 0.161 56.308 56.048 0.165 0.000 1.319 215 H CB -0.089 29.928 29.762 0.426 0.000 1.452 215 H HN 0.607 nan 8.280 nan 0.000 0.535 216 Y N -0.598 119.836 120.300 0.223 0.000 2.790 216 Y HA 0.662 5.211 4.550 -0.002 0.000 0.323 216 Y C 0.833 176.768 175.900 0.059 0.000 1.230 216 Y CA -0.913 57.231 58.100 0.073 0.000 1.121 216 Y CB 0.356 38.783 38.460 -0.055 0.000 1.328 216 Y HN 0.598 nan 8.280 nan 0.000 0.514 217 G N 0.133 109.108 108.800 0.291 0.000 2.645 217 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.239 217 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.239 217 G C 0.498 175.483 174.900 0.141 0.000 1.331 217 G CA 0.305 45.529 45.100 0.206 0.000 0.890 217 G HN 1.596 nan 8.290 nan 0.000 0.572 218 V N 0.249 120.209 119.914 0.077 0.000 2.407 218 V HA -0.070 4.049 4.120 -0.002 0.000 0.248 218 V C 2.128 178.316 176.094 0.157 0.000 1.055 218 V CA 2.964 65.289 62.300 0.041 0.000 1.049 218 V CB -0.444 31.239 31.823 -0.234 0.000 0.662 218 V HN 0.651 nan 8.190 nan 0.000 0.455 219 N N -0.604 118.188 118.700 0.154 0.000 2.236 219 N HA 0.167 4.906 4.740 -0.002 0.000 0.196 219 N C -0.061 175.639 175.510 0.316 0.000 1.114 219 N CA -0.032 53.144 53.050 0.210 0.000 0.859 219 N CB 0.079 38.649 38.487 0.138 0.000 0.982 219 N HN 0.433 nan 8.380 nan 0.000 0.493 220 F N -0.086 119.899 119.950 0.059 0.000 2.983 220 F HA -0.131 4.395 4.527 -0.002 0.000 0.288 220 F C 1.177 177.075 175.800 0.163 0.000 0.980 220 F CA 0.873 58.950 58.000 0.128 0.000 0.965 220 F CB -1.488 37.455 39.000 -0.095 0.000 0.967 220 F HN 0.215 nan 8.300 nan 0.000 0.800 221 G N -1.469 107.389 108.800 0.096 0.000 2.373 221 G HA2 0.527 4.486 3.960 -0.002 0.000 0.634 221 G HA3 0.527 4.486 3.960 -0.002 0.000 0.634 221 G C 0.644 175.480 174.900 -0.106 0.000 1.267 221 G CA 0.436 45.529 45.100 -0.011 0.000 1.008 221 G HN 1.824 nan 8.290 nan 0.000 0.497 222 G N -1.773 106.950 108.800 -0.129 0.000 2.157 222 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.248 222 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.248 222 G C 0.975 175.755 174.900 -0.201 0.000 0.979 222 G CA 1.546 46.547 45.100 -0.165 0.000 0.650 222 G HN 1.204 nan 8.290 nan 0.000 0.529 223 Q N 0.177 119.841 119.800 -0.227 0.000 2.316 223 Q HA 0.259 4.598 4.340 -0.002 0.000 0.235 223 Q C 0.597 176.506 176.000 -0.151 0.000 0.863 223 Q CA 1.476 57.185 55.803 -0.156 0.000 0.939 223 Q CB 1.003 29.678 28.738 -0.106 0.000 1.108 223 Q HN 0.863 nan 8.270 nan 0.000 0.522 224 D N -1.606 118.646 120.400 -0.247 0.000 2.692 224 D HA 0.269 4.908 4.640 -0.002 0.000 0.290 224 D C -1.228 174.784 176.300 -0.479 0.000 1.281 224 D CA -0.718 53.116 54.000 -0.276 0.000 0.804 224 D CB 0.172 40.932 40.800 -0.067 0.000 1.331 224 D HN -0.205 nan 8.370 nan 0.000 0.432 225 Y N -0.797 119.344 120.300 -0.266 0.000 2.446 225 Y HA 0.607 5.156 4.550 -0.002 0.000 0.338 225 Y C 0.184 175.797 175.900 -0.477 0.000 1.055 225 Y CA -0.354 57.633 58.100 -0.187 0.000 1.101 225 Y CB 1.923 40.336 38.460 -0.077 0.000 1.221 225 Y HN 0.256 nan 8.280 nan 0.000 0.460 226 H N 1.687 120.976 119.070 0.364 0.000 2.930 226 H HA 0.213 4.768 4.556 -0.002 0.000 0.371 226 H C -2.569 172.954 175.328 0.326 0.000 1.169 226 H CA -2.151 54.099 56.048 0.337 0.000 1.157 226 H CB 2.461 32.465 29.762 0.403 0.000 1.789 226 H HN 0.356 nan 8.280 nan 0.000 0.547 227 P HA 0.145 nan 4.420 nan 0.000 0.237 227 P C -0.888 176.216 177.300 -0.327 0.000 1.723 227 P CA 0.259 63.339 63.100 -0.034 0.000 0.882 227 P CB -0.905 30.670 31.700 -0.208 0.000 1.810 228 F N -0.110 120.046 119.950 0.342 0.000 2.574 228 F HA 0.665 5.191 4.527 -0.002 0.000 0.313 228 F C 0.678 176.470 175.800 -0.014 0.000 1.130 228 F CA -0.543 57.556 58.000 0.165 0.000 0.936 228 F CB 2.411 41.481 39.000 0.116 0.000 1.219 228 F HN -0.056 nan 8.300 nan 0.000 0.445 229 G N 1.654 110.369 108.800 -0.142 0.000 2.694 229 G HA2 0.585 4.544 3.960 -0.002 0.000 0.290 229 G HA3 0.585 4.544 3.960 -0.002 0.000 0.290 229 G C -2.170 172.525 174.900 -0.342 0.000 1.386 229 G CA -1.043 43.589 45.100 -0.779 0.000 0.872 229 G HN 0.583 nan 8.290 nan 0.000 0.475 230 L N 0.885 121.923 121.223 -0.308 0.000 2.410 230 L HA 0.637 4.976 4.340 -0.002 0.000 0.273 230 L C 0.230 177.043 176.870 -0.096 0.000 1.152 230 L CA -0.153 54.514 54.840 -0.288 0.000 0.855 230 L CB 0.447 42.196 42.059 -0.516 0.000 1.129 230 L HN 0.494 nan 8.230 nan 0.000 0.463 231 I N 2.263 122.812 120.570 -0.034 0.000 2.730 231 I HA 0.834 5.003 4.170 -0.002 0.000 0.298 231 I C -0.325 175.876 176.117 0.140 0.000 1.089 231 I CA -1.015 60.318 61.300 0.055 0.000 1.041 231 I CB 1.938 39.959 38.000 0.034 0.000 1.235 231 I HN 0.661 nan 8.210 nan 0.000 0.423 232 A N 4.344 127.263 122.820 0.166 0.000 2.351 232 A HA 0.389 4.708 4.320 -0.002 0.000 0.257 232 A C -0.169 177.360 177.584 -0.092 0.000 1.087 232 A CA -0.484 51.586 52.037 0.056 0.000 0.798 232 A CB 0.620 19.672 19.000 0.087 0.000 1.033 232 A HN 0.825 nan 8.150 nan 0.000 0.488 233 K N 2.389 122.648 120.400 -0.235 0.000 2.211 233 K HA 0.417 4.736 4.320 -0.002 0.000 0.275 233 K C -2.506 174.005 176.600 -0.149 0.000 1.024 233 K CA -1.626 54.563 56.287 -0.162 0.000 0.887 233 K CB 0.516 32.915 32.500 -0.168 0.000 1.084 233 K HN 0.421 nan 8.250 nan 0.000 0.463 234 P HA 0.088 nan 4.420 nan 0.000 0.260 234 P C -0.456 176.802 177.300 -0.070 0.000 1.172 234 P CA 0.113 63.173 63.100 -0.067 0.000 0.760 234 P CB 0.749 32.424 31.700 -0.042 0.000 0.773 235 G N 0.580 109.342 108.800 -0.064 0.000 2.320 235 G HA2 0.541 4.500 3.960 -0.002 0.000 0.296 235 G HA3 0.541 4.500 3.960 -0.002 0.000 0.296 235 G C -1.581 173.295 174.900 -0.040 0.000 1.306 235 G CA -0.149 44.919 45.100 -0.053 0.000 0.836 235 G HN 0.563 nan 8.290 nan 0.000 0.517 246 R N -0.864 119.562 120.500 -0.123 0.000 2.373 246 R HA 0.550 4.889 4.340 -0.002 0.000 0.221 246 R C -0.602 175.178 176.300 -0.867 0.000 0.893 246 R CA 0.156 55.969 56.100 -0.478 0.000 1.049 246 R CB 0.291 30.266 30.300 -0.542 0.000 1.119 246 R HN 0.195 nan 8.270 nan 0.000 0.535 247 F N -0.508 119.426 119.950 -0.026 0.000 2.599 247 F HA 0.481 5.007 4.527 -0.002 0.000 0.311 247 F C -0.576 175.165 175.800 -0.098 0.000 1.076 247 F CA -0.908 57.047 58.000 -0.076 0.000 0.937 247 F CB 2.262 41.196 39.000 -0.110 0.000 1.282 247 F HN -0.227 nan 8.300 nan 0.000 0.460 248 E N 0.090 120.324 120.200 0.057 0.000 2.408 248 E HA 0.544 4.893 4.350 -0.002 0.000 0.275 248 E C -1.736 174.819 176.600 -0.075 0.000 0.935 248 E CA -1.095 55.295 56.400 -0.018 0.000 0.775 248 E CB 3.311 33.008 29.700 -0.007 0.000 1.277 248 E HN 0.366 nan 8.360 nan 0.000 0.455 249 V N 1.458 121.321 119.914 -0.085 0.000 2.465 249 V HA 0.498 4.617 4.120 -0.002 0.000 0.279 249 V C -0.864 175.259 176.094 0.048 0.000 1.045 249 V CA 0.494 62.754 62.300 -0.067 0.000 0.938 249 V CB 1.416 33.190 31.823 -0.081 0.000 0.986 249 V HN 0.687 nan 8.190 nan 0.000 0.467 250 T N 6.940 121.558 114.554 0.108 0.000 2.916 250 T HA 0.406 4.755 4.350 -0.002 0.000 0.298 250 T C -0.372 174.456 174.700 0.213 0.000 1.031 250 T CA -0.526 61.663 62.100 0.147 0.000 0.993 250 T CB 1.279 70.183 68.868 0.061 0.000 1.045 250 T HN 0.813 nan 8.240 nan 0.000 0.454 251 R N 1.874 122.494 120.500 0.199 0.000 2.590 251 R HA 0.317 4.656 4.340 -0.002 0.000 0.274 251 R C 0.607 176.887 176.300 -0.033 0.000 1.061 251 R CA -0.072 55.986 56.100 -0.070 0.000 1.081 251 R CB 0.429 30.673 30.300 -0.093 0.000 0.984 251 R HN 0.750 nan 8.270 nan 0.000 0.448 252 T N 0.002 114.523 114.554 -0.056 0.000 2.868 252 T HA 0.095 4.444 4.350 -0.002 0.000 0.292 252 T C 0.415 175.120 174.700 0.008 0.000 1.028 252 T CA -0.737 61.395 62.100 0.053 0.000 1.059 252 T CB 1.216 70.188 68.868 0.173 0.000 0.991 252 T HN 0.657 nan 8.240 nan 0.000 0.531 253 T N -0.085 114.485 114.554 0.027 0.000 2.834 253 T HA 0.181 4.530 4.350 -0.002 0.000 0.298 253 T C 0.557 175.265 174.700 0.015 0.000 0.966 253 T CA -0.071 62.037 62.100 0.013 0.000 1.141 253 T CB -0.074 68.802 68.868 0.012 0.000 0.905 253 T HN 0.822 nan 8.240 nan 0.000 0.535 254 D N 2.203 122.604 120.400 0.001 0.000 3.059 254 D HA -0.194 4.445 4.640 -0.002 0.000 0.213 254 D C 0.283 176.579 176.300 -0.007 0.000 1.144 254 D CA 1.785 55.785 54.000 -0.000 0.000 0.975 254 D CB -1.135 39.669 40.800 0.007 0.000 1.125 254 D HN 0.955 nan 8.370 nan 0.000 0.412 255 D N -1.484 118.903 120.400 -0.021 0.000 3.046 255 D HA -0.222 4.417 4.640 -0.002 0.000 0.210 255 D C 1.113 177.415 176.300 0.002 0.000 1.124 255 D CA 1.430 55.412 54.000 -0.030 0.000 0.986 255 D CB -1.438 39.340 40.800 -0.036 0.000 1.118 255 D HN 0.646 nan 8.370 nan 0.000 0.416 256 E N -1.054 119.160 120.200 0.023 0.000 2.204 256 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 256 E C 0.646 177.258 176.600 0.019 0.000 0.989 256 E CA 0.597 57.008 56.400 0.018 0.000 0.824 256 E CB 0.181 29.899 29.700 0.030 0.000 0.756 256 E HN 0.444 nan 8.360 nan 0.000 0.477 257 Y N 0.815 121.093 120.300 -0.035 0.000 2.360 257 Y HA 0.312 4.861 4.550 -0.002 0.000 0.337 257 Y C -0.411 175.475 175.900 -0.023 0.000 1.039 257 Y CA -1.145 56.921 58.100 -0.058 0.000 1.109 257 Y CB 1.060 39.493 38.460 -0.045 0.000 1.201 257 Y HN -0.264 nan 8.280 nan 0.000 0.458 258 V N 2.151 121.854 119.914 -0.352 0.000 2.962 258 V HA 0.666 4.785 4.120 -0.002 0.000 0.313 258 V C -1.484 174.544 176.094 -0.110 0.000 1.099 258 V CA -1.250 61.031 62.300 -0.032 0.000 0.971 258 V CB 2.083 33.901 31.823 -0.009 0.000 1.028 258 V HN 0.584 nan 8.190 nan 0.000 0.430 259 F N 1.243 121.408 119.950 0.359 0.000 2.532 259 F HA 0.656 5.182 4.527 -0.002 0.000 0.321 259 F C 0.374 176.484 175.800 0.517 0.000 1.089 259 F CA -0.719 57.568 58.000 0.477 0.000 0.926 259 F CB 1.915 41.178 39.000 0.439 0.000 1.168 259 F HN 0.635 nan 8.300 nan 0.000 0.459 260 R N 2.367 123.240 120.500 0.622 0.000 2.442 260 R HA 0.505 4.844 4.340 -0.002 0.000 0.291 260 R C -0.423 176.042 176.300 0.276 0.000 1.069 260 R CA -0.331 55.854 56.100 0.141 0.000 1.022 260 R CB 0.779 30.985 30.300 -0.155 0.000 0.976 260 R HN 0.829 nan 8.270 nan 0.000 0.443 261 A N 4.144 127.092 122.820 0.213 0.000 2.526 261 A HA 0.234 4.553 4.320 -0.002 0.000 0.267 261 A C 0.388 178.054 177.584 0.136 0.000 1.095 261 A CA 0.438 52.564 52.037 0.149 0.000 0.775 261 A CB -0.180 18.773 19.000 -0.078 0.000 1.036 261 A HN 0.877 nan 8.150 nan 0.000 0.510 262 A N 5.895 128.888 122.820 0.290 0.000 2.546 262 A HA 0.482 4.801 4.320 -0.002 0.000 0.243 262 A C -1.994 175.679 177.584 0.149 0.000 1.063 262 A CA -0.989 51.124 52.037 0.127 0.000 0.757 262 A CB -0.322 18.790 19.000 0.187 0.000 0.991 262 A HN 0.685 nan 8.150 nan 0.000 0.503 263 P HA 0.107 nan 4.420 nan 0.000 0.271 263 P C 0.240 177.540 177.300 0.000 0.000 1.233 263 P CA 0.154 63.277 63.100 0.037 0.000 0.764 263 P CB 0.570 32.255 31.700 -0.026 0.000 0.825 264 L N 1.799 123.023 121.223 0.002 0.000 2.591 264 L HA 0.099 4.438 4.340 -0.002 0.000 0.228 264 L C 1.446 178.143 176.870 -0.289 0.000 1.133 264 L CA -0.042 54.691 54.840 -0.179 0.000 0.880 264 L CB -0.398 41.488 42.059 -0.288 0.000 1.033 264 L HN 0.264 nan 8.230 nan 0.000 0.450 265 R N 1.968 122.348 120.500 -0.200 0.000 2.570 265 R HA -0.025 4.314 4.340 -0.002 0.000 0.277 265 R C 0.495 176.690 176.300 -0.174 0.000 1.039 265 R CA 0.173 56.139 56.100 -0.224 0.000 1.065 265 R CB 0.035 30.283 30.300 -0.088 0.000 0.964 265 R HN 0.312 nan 8.270 nan 0.000 0.428 266 N N 0.157 118.738 118.700 -0.197 0.000 2.713 266 N HA -0.215 4.524 4.740 -0.002 0.000 0.251 266 N C 1.113 176.563 175.510 -0.100 0.000 1.117 266 N CA 0.930 53.900 53.050 -0.133 0.000 0.770 266 N CB -1.126 37.314 38.487 -0.078 0.000 1.137 266 N HN 0.433 nan 8.380 nan 0.000 0.566 267 V N 0.819 120.645 119.914 -0.147 0.000 2.370 267 V HA -0.301 3.818 4.120 -0.002 0.000 0.252 267 V C 2.434 178.551 176.094 0.037 0.000 1.068 267 V CA 2.811 65.073 62.300 -0.064 0.000 1.061 267 V CB -0.559 31.135 31.823 -0.215 0.000 0.656 267 V HN 0.570 nan 8.190 nan 0.000 0.455 268 A N -0.760 122.024 122.820 -0.060 0.000 2.024 268 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 268 A C 2.066 179.682 177.584 0.054 0.000 1.164 268 A CA 2.048 54.084 52.037 -0.001 0.000 0.643 268 A CB -0.468 18.491 19.000 -0.069 0.000 0.806 268 A HN 0.616 nan 8.150 nan 0.000 0.451 269 L N -0.642 120.594 121.223 0.023 0.000 2.529 269 L HA 0.024 4.363 4.340 -0.002 0.000 0.223 269 L C 1.521 178.399 176.870 0.014 0.000 1.113 269 L CA 1.241 56.091 54.840 0.017 0.000 0.861 269 L CB -0.098 41.959 42.059 -0.004 0.000 1.012 269 L HN 0.555 nan 8.230 nan 0.000 0.461 270 T N -2.940 111.627 114.554 0.020 0.000 3.293 270 T HA 0.513 4.862 4.350 -0.002 0.000 0.276 270 T C 0.506 175.036 174.700 -0.283 0.000 1.003 270 T CA -0.323 61.749 62.100 -0.047 0.000 0.916 270 T CB 0.263 69.135 68.868 0.008 0.000 1.134 270 T HN 0.092 nan 8.240 nan 0.000 0.530 271 A N 3.176 125.728 122.820 -0.447 0.000 2.448 271 A HA 0.584 4.903 4.320 -0.002 0.000 0.239 271 A C -1.743 175.470 177.584 -0.619 0.000 1.080 271 A CA -1.111 50.339 52.037 -0.979 0.000 0.779 271 A CB -0.009 18.697 19.000 -0.490 0.000 1.026 271 A HN 0.456 nan 8.150 nan 0.000 0.499 272 P HA 0.371 nan 4.420 nan 0.000 0.279 272 P C -1.189 175.491 177.300 -1.033 0.000 1.282 272 P CA 0.013 62.322 63.100 -1.317 0.000 0.788 272 P CB 0.403 30.955 31.700 -1.913 0.000 1.139 273 Y N -1.920 118.111 120.300 -0.450 0.000 2.528 273 Y HA 0.533 5.082 4.550 -0.002 0.000 0.335 273 Y C 0.432 176.129 175.900 -0.338 0.000 1.093 273 Y CA -0.128 57.714 58.100 -0.431 0.000 1.134 273 Y CB 0.458 38.559 38.460 -0.599 0.000 1.253 273 Y HN 0.310 nan 8.280 nan 0.000 0.478 274 F N -0.754 119.265 119.950 0.115 0.000 2.183 274 F HA -0.261 4.265 4.527 -0.002 0.000 0.318 274 F C 1.660 177.177 175.800 -0.471 0.000 0.966 274 F CA 0.236 58.198 58.000 -0.064 0.000 0.912 274 F CB -0.455 38.428 39.000 -0.195 0.000 4.135 274 F HN 0.846 nan 8.300 nan 0.000 0.137 275 H N -0.420 118.243 119.070 -0.677 0.000 2.457 275 H HA -0.018 4.537 4.556 -0.002 0.000 0.294 275 H C 1.588 176.515 175.328 -0.669 0.000 1.064 275 H CA 1.672 56.825 56.048 -1.490 0.000 1.330 275 H CB -0.239 28.939 29.762 -0.972 0.000 1.395 275 H HN 0.523 nan 8.280 nan 0.000 0.541 276 S N -0.406 114.747 115.700 -0.911 0.000 2.548 276 S HA 0.215 4.684 4.470 -0.002 0.000 0.215 276 S C 1.642 176.020 174.600 -0.370 0.000 0.976 276 S CA 0.213 58.080 58.200 -0.555 0.000 0.908 276 S CB -0.234 62.606 63.200 -0.599 0.000 0.781 276 S HN 0.758 nan 8.310 nan 0.000 0.519 277 G N 1.445 110.020 108.800 -0.374 0.000 2.356 277 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.296 277 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.296 277 G C 0.563 175.154 174.900 -0.515 0.000 1.022 277 G CA 0.513 45.363 45.100 -0.416 0.000 0.961 277 G HN 1.423 nan 8.290 nan 0.000 0.510 278 V N -3.855 115.763 119.914 -0.493 0.000 3.661 278 V HA 0.525 4.644 4.120 -0.002 0.000 0.271 278 V C 0.955 176.750 176.094 -0.498 0.000 1.315 278 V CA 0.462 62.466 62.300 -0.493 0.000 1.072 278 V CB 0.756 32.212 31.823 -0.613 0.000 0.830 278 V HN 0.382 nan 8.190 nan 0.000 0.443 279 V N 0.773 120.427 119.914 -0.433 0.000 2.370 279 V HA 0.348 4.467 4.120 -0.002 0.000 0.279 279 V C 0.237 176.236 176.094 -0.159 0.000 1.029 279 V CA -0.158 62.071 62.300 -0.119 0.000 0.870 279 V CB 1.122 33.042 31.823 0.161 0.000 0.984 279 V HN 0.583 nan 8.190 nan 0.000 0.451 280 W N 0.999 122.356 121.300 0.095 0.000 2.996 280 W HA 0.292 4.951 4.660 -0.002 0.000 0.270 280 W C 0.846 177.464 176.519 0.165 0.000 1.280 280 W CA -0.217 57.157 57.345 0.047 0.000 1.549 280 W CB 0.728 30.200 29.460 0.020 0.000 1.079 280 W HN 0.373 nan 8.180 nan 0.000 0.629 281 E N 1.095 121.540 120.200 0.408 0.000 2.133 281 E HA 0.092 4.441 4.350 -0.002 0.000 0.274 281 E C 0.806 177.549 176.600 0.238 0.000 0.930 281 E CA -0.441 56.144 56.400 0.308 0.000 0.770 281 E CB 1.905 31.732 29.700 0.211 0.000 1.104 281 E HN -0.075 nan 8.360 nan 0.000 0.403 282 L N 4.132 125.453 121.223 0.163 0.000 2.042 282 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 282 L C 1.868 178.672 176.870 -0.110 0.000 1.076 282 L CA 2.494 57.222 54.840 -0.187 0.000 0.749 282 L CB -0.717 41.224 42.059 -0.196 0.000 0.893 282 L HN 0.661 nan 8.230 nan 0.000 0.432 283 A N -1.005 121.812 122.820 -0.005 0.000 1.940 283 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 283 A C 2.125 179.736 177.584 0.044 0.000 1.176 283 A CA 1.807 53.853 52.037 0.016 0.000 0.631 283 A CB -0.512 18.511 19.000 0.038 0.000 0.814 283 A HN 0.555 nan 8.150 nan 0.000 0.446 284 E N -0.236 120.014 120.200 0.084 0.000 2.152 284 E HA -0.041 4.308 4.350 -0.002 0.000 0.192 284 E C 2.331 179.027 176.600 0.159 0.000 0.983 284 E CA 1.052 57.530 56.400 0.130 0.000 0.818 284 E CB -0.551 29.258 29.700 0.181 0.000 0.758 284 E HN 0.592 nan 8.360 nan 0.000 0.467 285 A N 1.198 124.087 122.820 0.116 0.000 1.877 285 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 285 A C 2.620 180.297 177.584 0.155 0.000 1.186 285 A CA 1.361 53.502 52.037 0.174 0.000 0.620 285 A CB -0.734 18.073 19.000 -0.323 0.000 0.822 285 A HN 0.119 nan 8.150 nan 0.000 0.443 286 V N 0.533 120.460 119.914 0.023 0.000 2.255 286 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 286 V C 2.475 178.619 176.094 0.082 0.000 1.051 286 V CA 2.455 64.785 62.300 0.050 0.000 1.018 286 V CB -0.737 31.100 31.823 0.023 0.000 0.641 286 V HN 0.558 nan 8.190 nan 0.000 0.445 287 K N -0.392 120.054 120.400 0.078 0.000 2.103 287 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 287 K C 2.038 178.684 176.600 0.077 0.000 1.048 287 K CA 1.618 57.947 56.287 0.071 0.000 0.930 287 K CB -0.382 32.158 32.500 0.066 0.000 0.716 287 K HN 0.397 nan 8.250 nan 0.000 0.444 288 I N 0.942 121.580 120.570 0.113 0.000 2.361 288 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 288 I C 2.145 178.297 176.117 0.059 0.000 1.133 288 I CA 1.010 62.358 61.300 0.079 0.000 1.413 288 I CB -0.038 38.003 38.000 0.068 0.000 1.073 288 I HN 0.175 nan 8.210 nan 0.000 0.424 289 M N -0.426 119.244 119.600 0.116 0.000 2.618 289 M HA 0.051 4.530 4.480 -0.002 0.000 0.240 289 M C 1.001 177.317 176.300 0.027 0.000 1.123 289 M CA 0.327 55.680 55.300 0.089 0.000 1.060 289 M CB -0.419 32.279 32.600 0.164 0.000 1.535 289 M HN 0.069 nan 8.290 nan 0.000 0.507 290 S N 0.983 116.697 115.700 0.024 0.000 2.400 290 S HA 0.316 4.785 4.470 -0.002 0.000 0.295 290 S C -0.303 174.289 174.600 -0.014 0.000 1.113 290 S CA -0.101 58.099 58.200 0.001 0.000 1.064 290 S CB 0.314 63.523 63.200 0.014 0.000 0.990 290 S HN 0.245 nan 8.310 nan 0.000 0.502 291 S N 3.074 118.750 115.700 -0.041 0.000 2.592 291 S HA 0.580 5.049 4.470 -0.002 0.000 0.275 291 S C 0.698 175.261 174.600 -0.062 0.000 1.169 291 S CA -0.121 58.049 58.200 -0.050 0.000 0.958 291 S CB 1.256 64.412 63.200 -0.074 0.000 1.095 291 S HN 0.921 nan 8.310 nan 0.000 0.471 292 A N 3.098 125.898 122.820 -0.033 0.000 1.940 292 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 292 A C 1.869 179.435 177.584 -0.031 0.000 1.176 292 A CA 1.510 53.533 52.037 -0.024 0.000 0.631 292 A CB -0.482 18.517 19.000 -0.002 0.000 0.814 292 A HN 0.855 nan 8.150 nan 0.000 0.446 293 Q N -0.541 119.241 119.800 -0.030 0.000 2.135 293 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 293 Q C 1.728 177.616 176.000 -0.187 0.000 0.981 293 Q CA 1.710 57.515 55.803 0.003 0.000 0.856 293 Q CB -0.374 28.419 28.738 0.093 0.000 0.902 293 Q HN 0.983 nan 8.270 nan 0.000 0.425 294 I N -4.569 115.790 120.570 -0.351 0.000 3.914 294 I HA 0.427 4.596 4.170 -0.002 0.000 0.333 294 I C 0.791 176.762 176.117 -0.242 0.000 1.449 294 I CA 0.301 61.297 61.300 -0.506 0.000 1.135 294 I CB 0.246 37.845 38.000 -0.669 0.000 1.073 294 I HN 0.137 nan 8.210 nan 0.000 0.401 295 G N 2.253 110.970 108.800 -0.138 0.000 2.153 295 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.252 295 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.252 295 G C 0.268 175.118 174.900 -0.083 0.000 0.994 295 G CA 0.590 45.640 45.100 -0.084 0.000 0.698 295 G HN 0.755 nan 8.290 nan 0.000 0.521 296 T N -2.619 111.878 114.554 -0.095 0.000 2.895 296 T HA 0.736 5.085 4.350 -0.002 0.000 0.283 296 T C -0.540 174.130 174.700 -0.050 0.000 1.014 296 T CA -0.062 61.992 62.100 -0.077 0.000 1.037 296 T CB 2.912 71.728 68.868 -0.087 0.000 1.006 296 T HN 0.644 nan 8.240 nan 0.000 0.468 297 E N 2.127 122.306 120.200 -0.036 0.000 2.343 297 E HA 0.443 4.792 4.350 -0.002 0.000 0.288 297 E C -1.737 174.856 176.600 -0.011 0.000 0.907 297 E CA -0.687 55.702 56.400 -0.020 0.000 0.792 297 E CB 1.243 30.933 29.700 -0.016 0.000 1.275 297 E HN 0.714 nan 8.360 nan 0.000 0.402 298 L N 3.448 124.671 121.223 -0.001 0.000 2.329 298 L HA 0.504 4.843 4.340 -0.002 0.000 0.279 298 L C 0.658 177.534 176.870 0.011 0.000 1.014 298 L CA -0.989 53.856 54.840 0.009 0.000 0.814 298 L CB 1.794 43.866 42.059 0.020 0.000 1.257 298 L HN 0.660 nan 8.230 nan 0.000 0.424 299 T N -2.586 111.975 114.554 0.011 0.000 2.813 299 T HA 0.080 4.429 4.350 -0.002 0.000 0.297 299 T C 0.618 175.328 174.700 0.017 0.000 1.036 299 T CA -0.412 61.695 62.100 0.012 0.000 1.044 299 T CB 1.138 70.013 68.868 0.010 0.000 0.993 299 T HN 0.584 nan 8.240 nan 0.000 0.535 300 D N 0.061 120.471 120.400 0.017 0.000 2.123 300 D HA -0.111 4.528 4.640 -0.002 0.000 0.196 300 D C 2.152 178.465 176.300 0.021 0.000 0.992 300 D CA 1.250 55.262 54.000 0.020 0.000 0.833 300 D CB -0.147 40.664 40.800 0.019 0.000 0.954 300 D HN 0.657 nan 8.370 nan 0.000 0.455 301 Q N 0.587 120.398 119.800 0.018 0.000 2.096 301 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 301 Q C 1.913 177.926 176.000 0.022 0.000 0.982 301 Q CA 1.578 57.392 55.803 0.018 0.000 0.850 301 Q CB -0.092 28.654 28.738 0.014 0.000 0.901 301 Q HN 0.385 nan 8.270 nan 0.000 0.422 302 Q N -0.984 118.830 119.800 0.023 0.000 2.084 302 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 302 Q C 2.049 178.076 176.000 0.045 0.000 0.978 302 Q CA 1.310 57.131 55.803 0.031 0.000 0.844 302 Q CB -0.283 28.471 28.738 0.026 0.000 0.898 302 Q HN 0.508 nan 8.270 nan 0.000 0.426 303 A N 1.269 124.113 122.820 0.041 0.000 1.883 303 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 303 A C 1.950 179.560 177.584 0.044 0.000 1.186 303 A CA 1.755 53.820 52.037 0.047 0.000 0.624 303 A CB -0.614 18.410 19.000 0.040 0.000 0.822 303 A HN 0.431 nan 8.150 nan 0.000 0.444 304 E N -0.471 119.750 120.200 0.035 0.000 2.077 304 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 304 E C 1.283 177.902 176.600 0.032 0.000 0.989 304 E CA 1.411 57.828 56.400 0.029 0.000 0.800 304 E CB -0.131 29.583 29.700 0.023 0.000 0.746 304 E HN 0.555 nan 8.360 nan 0.000 0.452 305 D N 0.475 120.898 120.400 0.038 0.000 2.117 305 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 305 D C 2.063 178.411 176.300 0.081 0.000 0.982 305 D CA 0.796 54.822 54.000 0.044 0.000 0.828 305 D CB -0.222 40.596 40.800 0.030 0.000 0.967 305 D HN 0.295 nan 8.370 nan 0.000 0.464 306 I N 0.933 121.566 120.570 0.105 0.000 2.208 306 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 306 I C 2.215 178.405 176.117 0.122 0.000 1.097 306 I CA 1.078 62.491 61.300 0.188 0.000 1.363 306 I CB -0.412 37.729 38.000 0.236 0.000 1.051 306 I HN -0.004 nan 8.210 nan 0.000 0.413 307 T N 0.876 115.459 114.554 0.048 0.000 2.684 307 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 307 T C 2.069 176.742 174.700 -0.045 0.000 1.036 307 T CA 1.558 63.645 62.100 -0.021 0.000 1.148 307 T CB -0.332 68.528 68.868 -0.013 0.000 0.863 307 T HN 0.502 nan 8.240 nan 0.000 0.436 308 A N 1.378 124.196 122.820 -0.004 0.000 1.877 308 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 308 A C 2.018 179.583 177.584 -0.031 0.000 1.186 308 A CA 1.638 53.666 52.037 -0.015 0.000 0.620 308 A CB -1.066 17.942 19.000 0.012 0.000 0.822 308 A HN 0.492 nan 8.150 nan 0.000 0.443 309 F N 0.841 120.707 119.950 -0.140 0.000 2.120 309 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 309 F C 1.785 177.398 175.800 -0.312 0.000 1.095 309 F CA 1.738 59.612 58.000 -0.210 0.000 1.249 309 F CB -0.444 38.426 39.000 -0.216 0.000 0.995 309 F HN 0.145 nan 8.300 nan 0.000 0.480 310 L N -0.026 120.830 121.223 -0.611 0.000 2.201 310 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 310 L C 2.766 179.262 176.870 -0.623 0.000 1.105 310 L CA 1.003 55.350 54.840 -0.822 0.000 0.775 310 L CB -1.542 40.207 42.059 -0.518 0.000 0.913 310 L HN 0.363 nan 8.230 nan 0.000 0.440 311 G N -0.097 108.466 108.800 -0.396 0.000 2.462 311 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 311 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 311 G C 1.610 176.336 174.900 -0.290 0.000 1.121 311 G CA 1.334 46.271 45.100 -0.272 0.000 0.758 311 G HN 0.474 nan 8.290 nan 0.000 0.559 312 T N -0.952 113.373 114.554 -0.382 0.000 3.160 312 T HA 0.210 4.559 4.350 -0.002 0.000 0.257 312 T C 1.989 176.481 174.700 -0.347 0.000 1.147 312 T CA 0.101 62.031 62.100 -0.284 0.000 1.064 312 T CB -0.147 68.625 68.868 -0.159 0.000 0.949 312 T HN 0.216 nan 8.240 nan 0.000 0.526 313 L N 1.230 122.111 121.223 -0.570 0.000 2.599 313 L HA 0.178 4.517 4.340 -0.002 0.000 0.230 313 L C 0.550 177.229 176.870 -0.318 0.000 1.141 313 L CA 0.026 54.526 54.840 -0.566 0.000 0.877 313 L CB -0.653 40.864 42.059 -0.903 0.000 1.009 313 L HN 0.196 nan 8.230 nan 0.000 0.447 314 T N 0.930 115.345 114.554 -0.232 0.000 2.749 314 T HA 0.435 4.784 4.350 -0.002 0.000 0.295 314 T C 0.615 175.259 174.700 -0.094 0.000 0.936 314 T CA -0.255 61.759 62.100 -0.143 0.000 1.060 314 T CB 1.514 70.312 68.868 -0.117 0.000 0.904 314 T HN 0.339 nan 8.240 nan 0.000 0.500 315 G N 1.825 110.584 108.800 -0.069 0.000 2.552 315 G HA2 0.468 4.427 3.960 -0.002 0.000 0.318 315 G HA3 0.468 4.427 3.960 -0.002 0.000 0.318 315 G C -0.655 174.227 174.900 -0.030 0.000 1.240 315 G CA -0.935 44.141 45.100 -0.040 0.000 1.002 315 G HN 0.706 nan 8.290 nan 0.000 0.493 316 E N 1.317 121.505 120.200 -0.020 0.000 2.491 316 E HA 0.012 4.361 4.350 -0.002 0.000 0.250 316 E C -0.099 176.490 176.600 -0.020 0.000 1.061 316 E CA 0.102 56.492 56.400 -0.017 0.000 0.942 316 E CB 0.401 30.093 29.700 -0.013 0.000 0.957 316 E HN 0.212 nan 8.360 nan 0.000 0.480 317 Q N 3.279 123.069 119.800 -0.016 0.000 2.352 317 Q HA 0.166 4.505 4.340 -0.002 0.000 0.260 317 Q C -2.056 173.935 176.000 -0.014 0.000 0.976 317 Q CA -1.872 53.922 55.803 -0.015 0.000 0.881 317 Q CB -0.140 28.597 28.738 -0.002 0.000 1.235 317 Q HN 0.336 nan 8.270 nan 0.000 0.419 318 P HA 0.009 nan 4.420 nan 0.000 0.268 318 P C -0.651 176.653 177.300 0.006 0.000 1.204 318 P CA -0.197 62.886 63.100 -0.029 0.000 0.768 318 P CB 0.512 32.171 31.700 -0.069 0.000 0.842 319 V N 5.250 125.170 119.914 0.009 0.000 2.318 319 V HA 0.420 4.539 4.120 -0.002 0.000 0.271 319 V C -0.567 175.547 176.094 0.032 0.000 1.030 319 V CA -0.515 61.800 62.300 0.025 0.000 0.844 319 V CB -0.498 31.334 31.823 0.015 0.000 1.015 319 V HN 0.337 nan 8.190 nan 0.000 0.460 320 I N 5.476 126.081 120.570 0.058 0.000 2.377 320 I HA 0.415 4.584 4.170 -0.002 0.000 0.293 320 I C -0.323 175.797 176.117 0.005 0.000 0.987 320 I CA -0.626 60.711 61.300 0.062 0.000 1.185 320 I CB 1.611 39.704 38.000 0.156 0.000 1.341 320 I HN 0.532 nan 8.210 nan 0.000 0.455 321 D N 5.086 125.465 120.400 -0.034 0.000 2.371 321 D HA -0.003 4.636 4.640 -0.002 0.000 0.256 321 D C 0.291 176.490 176.300 -0.169 0.000 1.193 321 D CA 0.219 54.181 54.000 -0.064 0.000 0.881 321 D CB 0.309 41.072 40.800 -0.061 0.000 1.143 321 D HN 0.295 nan 8.370 nan 0.000 0.473 322 H N 4.538 123.466 119.070 -0.236 0.000 3.004 322 H HA 0.062 4.617 4.556 -0.002 0.000 0.316 322 H C -2.070 173.042 175.328 -0.359 0.000 1.014 322 H CA -1.059 54.737 56.048 -0.419 0.000 1.454 322 H CB 0.504 30.111 29.762 -0.259 0.000 1.472 322 H HN 0.230 nan 8.280 nan 0.000 0.571 323 P HA 0.072 nan 4.420 nan 0.000 0.274 323 P C -0.286 177.002 177.300 -0.019 0.000 1.231 323 P CA -0.450 62.504 63.100 -0.244 0.000 0.790 323 P CB 1.175 32.672 31.700 -0.338 0.000 0.951 324 I N 2.984 123.531 120.570 -0.037 0.000 2.304 324 I HA 0.225 4.394 4.170 -0.002 0.000 0.291 324 I C 0.844 176.936 176.117 -0.041 0.000 1.018 324 I CA -0.744 60.548 61.300 -0.012 0.000 1.260 324 I CB 0.073 38.055 38.000 -0.031 0.000 1.390 324 I HN 0.247 nan 8.210 nan 0.000 0.475 325 L N 7.866 129.083 121.223 -0.009 0.000 2.436 325 L HA 0.308 4.647 4.340 -0.002 0.000 0.265 325 L C -1.874 174.936 176.870 -0.100 0.000 1.168 325 L CA -1.661 53.152 54.840 -0.046 0.000 0.815 325 L CB -0.223 41.865 42.059 0.048 0.000 1.109 325 L HN 0.341 nan 8.230 nan 0.000 0.462 326 P HA -0.029 nan 4.420 nan 0.000 0.264 326 P C -0.530 176.740 177.300 -0.049 0.000 1.183 326 P CA -0.073 62.903 63.100 -0.208 0.000 0.763 326 P CB 0.652 32.060 31.700 -0.486 0.000 0.807 327 V N 4.604 124.507 119.914 -0.019 0.000 2.649 327 V HA 0.211 4.330 4.120 -0.002 0.000 0.292 327 V C 0.767 176.886 176.094 0.042 0.000 1.055 327 V CA -0.444 61.865 62.300 0.015 0.000 1.023 327 V CB 0.481 32.309 31.823 0.009 0.000 0.992 327 V HN 0.559 nan 8.190 nan 0.000 0.480 328 R N 4.079 124.611 120.500 0.053 0.000 2.637 328 R HA 0.584 4.923 4.340 -0.002 0.000 0.269 328 R C -0.146 176.184 176.300 0.049 0.000 1.089 328 R CA 0.013 56.152 56.100 0.065 0.000 1.177 328 R CB 0.722 31.060 30.300 0.063 0.000 1.091 328 R HN 0.774 nan 8.270 nan 0.000 0.540 329 T N -2.797 111.787 114.554 0.049 0.000 2.883 329 T HA 0.385 4.734 4.350 -0.002 0.000 0.284 329 T C 1.265 175.984 174.700 0.031 0.000 1.041 329 T CA -0.530 61.592 62.100 0.037 0.000 1.007 329 T CB 1.442 70.333 68.868 0.038 0.000 1.220 329 T HN 0.566 nan 8.240 nan 0.000 0.552 330 G N 0.234 109.049 108.800 0.024 0.000 2.485 330 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.221 330 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.221 330 G C 1.287 176.198 174.900 0.017 0.000 1.115 330 G CA 1.394 46.506 45.100 0.019 0.000 0.751 330 G HN 1.104 nan 8.290 nan 0.000 0.567 331 T N -2.446 112.120 114.554 0.019 0.000 3.092 331 T HA 0.228 4.577 4.350 -0.002 0.000 0.258 331 T C 0.807 175.517 174.700 0.017 0.000 1.031 331 T CA 0.051 62.160 62.100 0.015 0.000 0.925 331 T CB 0.086 68.960 68.868 0.011 0.000 1.036 331 T HN -0.025 nan 8.240 nan 0.000 0.544 332 T N 5.194 119.764 114.554 0.027 0.000 2.867 332 T HA 0.241 4.590 4.350 -0.002 0.000 0.297 332 T C -2.387 172.326 174.700 0.022 0.000 0.989 332 T CA -0.527 61.593 62.100 0.032 0.000 1.159 332 T CB 0.460 69.358 68.868 0.049 0.000 0.928 332 T HN 0.246 nan 8.240 nan 0.000 0.538 333 P HA 0.116 nan 4.420 nan 0.000 0.266 333 P C -0.167 177.142 177.300 0.014 0.000 1.195 333 P CA -0.206 62.899 63.100 0.008 0.000 0.768 333 P CB 0.402 32.101 31.700 -0.002 0.000 0.838 334 L N 4.873 126.103 121.223 0.011 0.000 2.417 334 L HA 0.304 4.643 4.340 -0.002 0.000 0.268 334 L C -1.561 175.316 176.870 0.013 0.000 1.158 334 L CA -1.932 52.916 54.840 0.014 0.000 0.819 334 L CB -0.035 42.030 42.059 0.011 0.000 1.112 334 L HN 0.290 nan 8.230 nan 0.000 0.458 335 P HA 0.084 nan 4.420 nan 0.000 0.269 335 P C -0.653 176.654 177.300 0.011 0.000 1.209 335 P CA -0.272 62.838 63.100 0.017 0.000 0.776 335 P CB 0.437 32.150 31.700 0.022 0.000 0.876 336 T N 3.851 118.410 114.554 0.008 0.000 2.806 336 T HA 0.241 4.590 4.350 -0.002 0.000 0.290 336 T C -1.565 173.138 174.700 0.006 0.000 0.966 336 T CA -0.977 61.126 62.100 0.005 0.000 1.060 336 T CB 0.602 69.471 68.868 0.001 0.000 0.927 336 T HN 0.282 nan 8.240 nan 0.000 0.485 337 P HA 0.020 nan 4.420 nan 0.000 0.231 337 P C 0.490 177.793 177.300 0.006 0.000 1.158 337 P CA 0.287 63.390 63.100 0.006 0.000 0.763 337 P CB -0.070 31.633 31.700 0.005 0.000 0.805 338 M N 0.000 119.602 119.600 0.004 0.000 2.572 338 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 338 M CA 0.000 55.302 55.300 0.003 0.000 0.988 338 M CB 0.000 32.603 32.600 0.005 0.000 1.302 338 M HN 0.000 nan 8.290 nan 0.000 0.411