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 3glc_1_F DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.907 174.900 0.012 0.000 0.946 10 G CA 0.000 45.114 45.100 0.023 0.000 0.502 11 K N 0.580 121.002 120.400 0.038 0.000 2.259 11 K HA 0.520 4.840 4.320 0.000 0.000 0.252 11 K C -1.687 174.909 176.600 -0.008 0.000 0.936 11 K CA -0.908 55.365 56.287 -0.022 0.000 0.810 11 K CB 2.428 34.934 32.500 0.010 0.000 1.143 11 K HN 0.069 nan 8.250 nan 0.000 0.427 12 D N 2.275 122.583 120.400 -0.153 0.000 2.454 12 D HA 0.221 4.861 4.640 0.000 0.000 0.247 12 D C -0.436 175.762 176.300 -0.171 0.000 1.129 12 D CA -0.476 53.482 54.000 -0.070 0.000 0.877 12 D CB 0.359 41.136 40.800 -0.038 0.000 1.082 12 D HN 0.351 nan 8.370 nan 0.000 0.537 13 F N 2.233 122.185 119.950 0.002 0.000 2.789 13 F HA 0.207 4.734 4.527 0.000 0.000 0.300 13 F C 1.190 176.992 175.800 0.003 0.000 1.132 13 F CA -0.259 57.742 58.000 0.002 0.000 1.404 13 F CB 0.128 39.129 39.000 0.001 0.000 1.114 13 F HN 0.228 nan 8.300 nan 0.000 0.584 14 R N 0.123 120.711 120.500 0.146 0.000 3.333 14 R HA -0.196 4.144 4.340 0.000 0.000 0.256 14 R C 1.131 177.487 176.300 0.092 0.000 1.010 14 R CA 0.786 56.938 56.100 0.086 0.000 0.680 14 R CB -2.834 27.494 30.300 0.047 0.000 1.102 14 R HN 0.451 nan 8.270 nan 0.000 0.440 15 T N -2.264 112.354 114.554 0.106 0.000 3.077 15 T HA -0.132 4.218 4.350 0.000 0.000 0.269 15 T C 1.267 175.994 174.700 0.045 0.000 1.146 15 T CA 1.311 63.455 62.100 0.073 0.000 1.091 15 T CB -0.087 68.811 68.868 0.050 0.000 0.892 15 T HN 0.486 nan 8.240 nan 0.000 0.533 16 D N 0.141 120.567 120.400 0.042 0.000 2.349 16 D HA -0.005 4.635 4.640 0.000 0.000 0.215 16 D C 0.908 177.224 176.300 0.028 0.000 1.016 16 D CA 0.162 54.179 54.000 0.030 0.000 0.870 16 D CB -0.207 40.609 40.800 0.026 0.000 0.917 16 D HN 0.561 nan 8.370 nan 0.000 0.524 17 Q N 1.107 120.927 119.800 0.033 0.000 2.394 17 Q HA 0.367 4.707 4.340 0.000 0.000 0.261 17 Q C -2.683 173.337 176.000 0.033 0.000 1.023 17 Q CA -1.855 53.965 55.803 0.030 0.000 0.720 17 Q CB 1.816 30.571 28.738 0.028 0.000 1.241 17 Q HN -0.073 nan 8.270 nan 0.000 0.483 18 P HA 0.022 nan 4.420 nan 0.000 0.275 18 P C -0.968 176.350 177.300 0.030 0.000 1.227 18 P CA -0.365 62.753 63.100 0.029 0.000 0.781 18 P CB 0.697 32.411 31.700 0.023 0.000 0.906 19 Q N 1.977 121.797 119.800 0.033 0.000 2.349 19 Q HA 0.058 4.398 4.340 0.000 0.000 0.287 19 Q C -0.479 175.539 176.000 0.030 0.000 1.044 19 Q CA 0.445 56.268 55.803 0.033 0.000 0.918 19 Q CB 0.387 29.147 28.738 0.036 0.000 1.242 19 Q HN 0.298 nan 8.270 nan 0.000 0.405 20 K N 3.370 123.789 120.400 0.032 0.000 2.482 20 K HA 0.297 4.617 4.320 0.000 0.000 0.251 20 K C -1.240 175.383 176.600 0.037 0.000 0.936 20 K CA -0.840 55.466 56.287 0.031 0.000 0.791 20 K CB 1.082 33.599 32.500 0.028 0.000 1.213 20 K HN 0.657 nan 8.250 nan 0.000 0.428 21 N N 3.091 121.814 118.700 0.038 0.000 2.492 21 N HA 0.122 4.863 4.740 0.000 0.000 0.262 21 N C -0.334 175.207 175.510 0.051 0.000 1.202 21 N CA 0.192 53.270 53.050 0.047 0.000 0.926 21 N CB 0.484 38.999 38.487 0.046 0.000 1.078 21 N HN 0.463 nan 8.380 nan 0.000 0.454 22 I N 3.516 124.124 120.570 0.064 0.000 2.312 22 I HA 0.177 4.347 4.170 0.000 0.000 0.291 22 I C -1.595 174.571 176.117 0.083 0.000 1.031 22 I CA -1.669 59.671 61.300 0.067 0.000 1.293 22 I CB 0.518 38.562 38.000 0.073 0.000 1.403 22 I HN 0.287 nan 8.210 nan 0.000 0.484 23 P HA 0.063 nan 4.420 nan 0.000 0.268 23 P C -0.832 176.541 177.300 0.122 0.000 1.205 23 P CA -0.165 62.983 63.100 0.080 0.000 0.771 23 P CB 0.360 32.083 31.700 0.038 0.000 0.858 24 F N 2.161 122.094 119.950 -0.028 0.000 2.405 24 F HA 0.265 4.793 4.527 0.000 0.000 0.355 24 F C 1.395 177.165 175.800 -0.050 0.000 1.121 24 F CA -0.131 57.841 58.000 -0.047 0.000 1.112 24 F CB 1.071 40.033 39.000 -0.064 0.000 1.126 24 F HN 0.381 nan 8.300 nan 0.000 0.481 25 T N 3.068 117.347 114.554 -0.458 0.000 3.015 25 T HA 0.119 4.469 4.350 0.000 0.000 0.250 25 T C 0.670 175.153 174.700 -0.363 0.000 1.057 25 T CA -0.175 61.745 62.100 -0.301 0.000 1.066 25 T CB -0.249 68.493 68.868 -0.211 0.000 0.959 25 T HN 0.371 nan 8.240 nan 0.000 0.488 26 L N 3.186 124.034 121.223 -0.624 0.000 2.640 26 L HA 0.144 4.485 4.340 0.000 0.000 0.280 26 L C 0.567 177.266 176.870 -0.284 0.000 1.229 26 L CA -0.007 54.549 54.840 -0.472 0.000 0.919 26 L CB -0.219 41.517 42.059 -0.538 0.000 1.168 26 L HN 0.262 nan 8.230 nan 0.000 0.496 27 K N 5.033 125.276 120.400 -0.262 0.000 2.473 27 K HA 0.129 4.450 4.320 0.000 0.000 0.277 27 K C 1.125 177.642 176.600 -0.139 0.000 1.052 27 K CA 0.900 57.077 56.287 -0.183 0.000 1.114 27 K CB -0.247 32.141 32.500 -0.187 0.000 0.869 27 K HN 1.011 nan 8.250 nan 0.000 0.481 28 G N 3.154 111.904 108.800 -0.085 0.000 2.166 28 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 28 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 28 G C 0.367 175.257 174.900 -0.017 0.000 0.986 28 G CA 0.346 45.416 45.100 -0.051 0.000 0.683 28 G HN 0.689 nan 8.290 nan 0.000 0.527 29 C N 0.645 119.958 119.300 0.021 0.000 2.742 29 C HA 0.606 5.066 4.460 0.000 0.000 0.283 29 C C 2.201 177.311 174.990 0.201 0.000 1.451 29 C CA 0.020 59.101 59.018 0.106 0.000 1.785 29 C CB -0.323 27.527 27.740 0.183 0.000 2.664 29 C HN 0.730 nan 8.230 nan 0.000 0.544 30 G N 0.278 109.157 108.800 0.133 0.000 2.985 30 G HA2 0.346 4.307 3.960 0.000 0.000 0.209 30 G HA3 0.346 4.307 3.960 0.000 0.000 0.209 30 G C 0.839 175.776 174.900 0.063 0.000 1.165 30 G CA 0.862 46.051 45.100 0.147 0.000 0.776 30 G HN 0.616 nan 8.290 nan 0.000 0.541 31 A N 0.448 123.285 122.820 0.027 0.000 2.956 31 A HA 0.692 5.012 4.320 0.000 0.000 0.294 31 A C -0.138 177.435 177.584 -0.018 0.000 0.993 31 A CA -0.390 51.648 52.037 0.002 0.000 1.032 31 A CB 0.049 19.052 19.000 0.005 0.000 1.129 31 A HN 0.188 nan 8.150 nan 0.000 0.505 32 L N -0.342 120.851 121.223 -0.049 0.000 2.330 32 L HA 0.449 4.789 4.340 0.000 0.000 0.271 32 L C -0.049 176.769 176.870 -0.087 0.000 1.013 32 L CA -1.073 53.727 54.840 -0.067 0.000 0.816 32 L CB 1.650 43.659 42.059 -0.085 0.000 1.287 32 L HN 0.381 nan 8.230 nan 0.000 0.435 33 D N -0.019 120.354 120.400 -0.045 0.000 2.400 33 D HA -0.089 4.552 4.640 0.000 0.000 0.238 33 D C 0.706 176.998 176.300 -0.013 0.000 1.157 33 D CA 0.250 54.248 54.000 -0.003 0.000 0.889 33 D CB 0.827 41.645 40.800 0.029 0.000 1.199 33 D HN 0.401 nan 8.370 nan 0.000 0.436 34 W N 2.693 123.923 121.300 -0.117 0.000 2.280 34 W HA -0.278 4.383 4.660 0.000 0.000 0.332 34 W C 2.191 178.636 176.519 -0.123 0.000 1.300 34 W CA 2.432 59.697 57.345 -0.133 0.000 1.274 34 W CB -0.654 28.754 29.460 -0.086 0.000 1.141 34 W HN 0.597 nan 8.180 nan 0.000 0.474 35 G N -0.489 108.491 108.800 0.299 0.000 2.418 35 G HA2 -0.324 3.637 3.960 0.000 0.000 0.217 35 G HA3 -0.324 3.637 3.960 0.000 0.000 0.217 35 G C 1.446 176.336 174.900 -0.016 0.000 1.158 35 G CA 1.104 46.342 45.100 0.231 0.000 0.771 35 G HN 0.386 nan 8.290 nan 0.000 0.545 36 M N -0.073 119.497 119.600 -0.049 0.000 2.132 36 M HA -0.052 4.429 4.480 0.000 0.000 0.263 36 M C 2.772 178.976 176.300 -0.161 0.000 1.065 36 M CA 1.327 56.580 55.300 -0.078 0.000 1.122 36 M CB -0.099 32.469 32.600 -0.053 0.000 1.365 36 M HN 0.263 nan 8.290 nan 0.000 0.411 37 Q N -1.018 118.581 119.800 -0.335 0.000 2.124 37 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 37 Q C 2.142 177.856 176.000 -0.476 0.000 0.977 37 Q CA 1.913 57.364 55.803 -0.588 0.000 0.850 37 Q CB -0.280 27.762 28.738 -1.160 0.000 0.901 37 Q HN 0.573 nan 8.270 nan 0.000 0.429 38 S N 0.528 115.877 115.700 -0.584 0.000 2.368 38 S HA -0.132 4.338 4.470 0.000 0.000 0.224 38 S C 1.875 176.367 174.600 -0.181 0.000 1.029 38 S CA 0.845 58.729 58.200 -0.527 0.000 0.988 38 S CB 0.025 62.764 63.200 -0.770 0.000 0.838 38 S HN 0.266 nan 8.310 nan 0.000 0.462 39 R N 0.213 120.649 120.500 -0.108 0.000 2.096 39 R HA 0.057 4.397 4.340 0.000 0.000 0.235 39 R C 2.349 178.660 176.300 0.018 0.000 1.127 39 R CA 1.543 57.626 56.100 -0.028 0.000 0.968 39 R CB -0.526 29.767 30.300 -0.013 0.000 0.861 39 R HN 0.431 nan 8.270 nan 0.000 0.440 40 L N 0.058 121.315 121.223 0.057 0.000 2.141 40 L HA -0.119 4.221 4.340 0.000 0.000 0.209 40 L C 2.121 179.149 176.870 0.262 0.000 1.094 40 L CA 0.986 55.949 54.840 0.206 0.000 0.763 40 L CB -0.182 42.029 42.059 0.253 0.000 0.908 40 L HN 0.101 nan 8.230 nan 0.000 0.437 41 S N -0.705 115.102 115.700 0.179 0.000 2.481 41 S HA -0.028 4.442 4.470 0.000 0.000 0.231 41 S C 1.949 176.594 174.600 0.075 0.000 0.996 41 S CA 0.590 58.884 58.200 0.156 0.000 0.942 41 S CB -0.099 63.175 63.200 0.124 0.000 0.768 41 S HN 0.362 nan 8.310 nan 0.000 0.520 42 R N 0.375 120.895 120.500 0.033 0.000 2.153 42 R HA 0.170 4.510 4.340 0.000 0.000 0.218 42 R C 1.735 178.015 176.300 -0.033 0.000 1.072 42 R CA 0.802 56.903 56.100 0.001 0.000 0.990 42 R CB -0.201 30.093 30.300 -0.010 0.000 0.889 42 R HN 0.417 nan 8.270 nan 0.000 0.452 43 I N -0.586 119.949 120.570 -0.058 0.000 2.385 43 I HA -0.064 4.106 4.170 0.000 0.000 0.244 43 I C 0.129 176.016 176.117 -0.383 0.000 1.089 43 I CA 0.634 61.776 61.300 -0.262 0.000 1.410 43 I CB 0.165 37.929 38.000 -0.392 0.000 1.117 43 I HN -0.110 nan 8.210 nan 0.000 0.429 44 F N 2.160 122.121 119.950 0.020 0.000 2.361 44 F HA 0.247 4.775 4.527 0.000 0.000 0.364 44 F C 0.643 176.451 175.800 0.015 0.000 1.120 44 F CA -0.886 57.124 58.000 0.017 0.000 1.102 44 F CB 0.047 39.037 39.000 -0.016 0.000 1.183 44 F HN -0.002 nan 8.300 nan 0.000 0.476 45 N N 5.619 124.426 118.700 0.178 0.000 2.411 45 N HA -0.025 4.716 4.740 0.000 0.000 0.261 45 N C -1.837 173.720 175.510 0.079 0.000 1.248 45 N CA -0.866 52.240 53.050 0.094 0.000 0.885 45 N CB 1.276 39.790 38.487 0.044 0.000 1.062 45 N HN 0.226 nan 8.380 nan 0.000 0.471 46 P HA -0.098 nan 4.420 nan 0.000 0.218 46 P C 1.020 178.309 177.300 -0.019 0.000 1.149 46 P CA 1.184 64.278 63.100 -0.011 0.000 0.817 46 P CB 0.330 32.034 31.700 0.007 0.000 0.785 47 K N -0.391 120.012 120.400 0.006 0.000 2.002 47 K HA -0.081 4.239 4.320 0.000 0.000 0.209 47 K C 2.062 178.674 176.600 0.021 0.000 1.048 47 K CA 2.303 58.596 56.287 0.011 0.000 0.930 47 K CB -1.752 30.761 32.500 0.020 0.000 0.714 47 K HN 0.320 nan 8.250 nan 0.000 0.438 48 T N -3.048 111.539 114.554 0.056 0.000 3.051 48 T HA 0.181 4.531 4.350 0.000 0.000 0.255 48 T C 1.413 176.140 174.700 0.045 0.000 1.085 48 T CA 0.838 62.985 62.100 0.079 0.000 1.109 48 T CB 0.128 69.113 68.868 0.195 0.000 0.921 48 T HN 0.373 nan 8.240 nan 0.000 0.488 49 G N 1.349 110.175 108.800 0.044 0.000 2.153 49 G HA2 -0.242 3.719 3.960 0.000 0.000 0.252 49 G HA3 -0.242 3.719 3.960 0.000 0.000 0.252 49 G C -0.109 174.862 174.900 0.119 0.000 0.994 49 G CA 0.590 45.699 45.100 0.014 0.000 0.698 49 G HN 0.742 nan 8.290 nan 0.000 0.521 50 K N -1.181 119.340 120.400 0.202 0.000 2.395 50 K HA 0.816 5.136 4.320 0.000 0.000 0.245 50 K C -0.611 176.103 176.600 0.190 0.000 1.017 50 K CA -0.530 55.864 56.287 0.178 0.000 0.852 50 K CB 2.225 34.673 32.500 -0.087 0.000 1.311 50 K HN 0.096 nan 8.250 nan 0.000 0.452 51 T N 0.233 114.798 114.554 0.018 0.000 2.933 51 T HA 0.415 4.765 4.350 0.000 0.000 0.305 51 T C -1.726 172.912 174.700 -0.104 0.000 1.092 51 T CA -0.606 61.449 62.100 -0.075 0.000 1.008 51 T CB 1.233 69.875 68.868 -0.377 0.000 1.102 51 T HN 0.188 nan 8.240 nan 0.000 0.469 52 V N 5.861 125.765 119.914 -0.016 0.000 2.347 52 V HA 0.567 4.687 4.120 0.000 0.000 0.280 52 V C 0.024 176.132 176.094 0.022 0.000 1.021 52 V CA -0.668 61.631 62.300 -0.000 0.000 0.847 52 V CB 1.247 33.105 31.823 0.058 0.000 0.990 52 V HN 0.898 nan 8.190 nan 0.000 0.444 53 M N 5.891 125.499 119.600 0.014 0.000 2.311 53 M HA 0.608 5.089 4.480 0.000 0.000 0.325 53 M C -1.531 174.836 176.300 0.112 0.000 1.061 53 M CA -0.954 54.366 55.300 0.034 0.000 0.957 53 M CB 1.738 34.325 32.600 -0.023 0.000 1.646 53 M HN 0.588 nan 8.290 nan 0.000 0.434 54 L N 5.452 126.788 121.223 0.188 0.000 2.264 54 L HA 0.691 5.031 4.340 0.000 0.000 0.287 54 L C -0.791 176.332 176.870 0.421 0.000 1.039 54 L CA 0.067 55.096 54.840 0.314 0.000 0.829 54 L CB 0.777 43.057 42.059 0.369 0.000 1.211 54 L HN 0.755 nan 8.230 nan 0.000 0.427 55 A N 5.284 128.345 122.820 0.401 0.000 2.301 55 A HA 0.627 4.947 4.320 0.000 0.000 0.298 55 A C -0.416 177.573 177.584 0.674 0.000 1.185 55 A CA -0.392 51.858 52.037 0.356 0.000 0.830 55 A CB -0.120 19.017 19.000 0.230 0.000 1.112 55 A HN 0.840 nan 8.150 nan 0.000 0.508 56 F N 0.905 121.056 119.950 0.334 0.000 2.608 56 F HA 0.272 4.799 4.527 0.000 0.000 0.383 56 F C 0.277 176.261 175.800 0.307 0.000 1.371 56 F CA -0.790 57.414 58.000 0.339 0.000 1.123 56 F CB 0.349 39.396 39.000 0.079 0.000 1.207 56 F HN 0.417 nan 8.300 nan 0.000 0.512 57 D N -0.838 119.651 120.400 0.149 0.000 2.339 57 D HA -0.091 4.549 4.640 0.000 0.000 0.217 57 D C 1.283 177.768 176.300 0.308 0.000 1.050 57 D CA 0.242 54.320 54.000 0.130 0.000 0.856 57 D CB -0.806 40.027 40.800 0.054 0.000 0.922 57 D HN 0.553 nan 8.370 nan 0.000 0.518 58 H N 0.954 120.139 119.070 0.192 0.000 2.460 58 H HA -0.086 4.470 4.556 0.000 0.000 0.297 58 H C 2.132 177.370 175.328 -0.151 0.000 1.103 58 H CA 1.279 57.368 56.048 0.069 0.000 1.292 58 H CB -0.221 29.587 29.762 0.077 0.000 1.376 58 H HN 0.364 nan 8.280 nan 0.000 0.531 59 G N 1.305 110.168 108.800 0.104 0.000 2.470 59 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 59 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 59 G C 1.529 176.438 174.900 0.016 0.000 1.121 59 G CA 0.777 45.882 45.100 0.008 0.000 0.766 59 G HN 0.655 nan 8.290 nan 0.000 0.553 60 Y N 0.804 121.165 120.300 0.102 0.000 2.315 60 Y HA 0.025 4.575 4.550 0.000 0.000 0.288 60 Y C 1.785 177.832 175.900 0.245 0.000 1.154 60 Y CA 1.101 59.296 58.100 0.158 0.000 1.229 60 Y CB -0.560 38.002 38.460 0.169 0.000 0.980 60 Y HN 0.307 nan 8.280 nan 0.000 0.540 61 F N -1.614 118.064 119.950 -0.453 0.000 2.798 61 F HA 0.454 4.981 4.527 0.000 0.000 0.328 61 F C 1.112 176.822 175.800 -0.149 0.000 1.098 61 F CA -0.479 57.360 58.000 -0.269 0.000 1.172 61 F CB -0.054 38.718 39.000 -0.380 0.000 1.072 61 F HN -0.029 nan 8.300 nan 0.000 0.555 62 Q N 1.325 120.708 119.800 -0.695 0.000 2.245 62 Q HA 0.406 4.747 4.340 0.000 0.000 0.236 62 Q C 1.205 177.067 176.000 -0.231 0.000 0.842 62 Q CA 0.188 55.673 55.803 -0.531 0.000 0.945 62 Q CB 1.425 29.766 28.738 -0.661 0.000 1.122 62 Q HN 0.574 nan 8.270 nan 0.000 0.506 63 G N 2.436 111.147 108.800 -0.149 0.000 2.601 63 G HA2 -0.241 3.720 3.960 0.000 0.000 0.252 63 G HA3 -0.241 3.720 3.960 0.000 0.000 0.252 63 G C -2.564 172.298 174.900 -0.064 0.000 1.294 63 G CA -0.722 44.338 45.100 -0.068 0.000 0.912 63 G HN 0.128 nan 8.290 nan 0.000 0.574 64 P HA 0.386 nan 4.420 nan 0.000 0.268 64 P C 0.089 177.361 177.300 -0.047 0.000 1.485 64 P CA 0.375 63.452 63.100 -0.038 0.000 1.102 64 P CB 0.837 32.522 31.700 -0.026 0.000 1.501 65 T N 2.320 116.839 114.554 -0.058 0.000 2.899 65 T HA 0.206 4.556 4.350 0.000 0.000 0.284 65 T C 0.134 174.818 174.700 -0.028 0.000 1.004 65 T CA -0.195 61.877 62.100 -0.047 0.000 1.043 65 T CB 0.080 68.918 68.868 -0.050 0.000 1.013 65 T HN 0.164 nan 8.240 nan 0.000 0.518 66 T N 3.354 117.914 114.554 0.010 0.000 2.822 66 T HA 0.376 4.726 4.350 0.000 0.000 0.288 66 T C 1.437 176.193 174.700 0.093 0.000 0.991 66 T CA 1.004 63.125 62.100 0.036 0.000 1.176 66 T CB -0.178 68.716 68.868 0.044 0.000 0.951 66 T HN 1.084 nan 8.240 nan 0.000 0.526 67 G N 2.833 111.660 108.800 0.044 0.000 2.258 67 G HA2 -0.219 3.741 3.960 0.000 0.000 0.233 67 G HA3 -0.219 3.741 3.960 0.000 0.000 0.233 67 G C 0.591 175.370 174.900 -0.202 0.000 1.006 67 G CA -0.031 45.104 45.100 0.060 0.000 0.620 67 G HN 0.658 nan 8.290 nan 0.000 0.511 68 L N 0.661 121.733 121.223 -0.252 0.000 2.818 68 L HA 0.351 4.691 4.340 0.000 0.000 0.243 68 L C 1.923 178.715 176.870 -0.131 0.000 1.185 68 L CA 0.144 54.812 54.840 -0.287 0.000 0.988 68 L CB 0.411 42.272 42.059 -0.331 0.000 1.292 68 L HN 0.133 nan 8.230 nan 0.000 0.519 69 E N 0.686 120.831 120.200 -0.092 0.000 2.110 69 E HA -0.072 4.278 4.350 0.000 0.000 0.193 69 E C 0.482 177.052 176.600 -0.049 0.000 0.988 69 E CA 1.005 57.372 56.400 -0.055 0.000 0.804 69 E CB 0.136 29.812 29.700 -0.040 0.000 0.745 69 E HN 0.114 nan 8.360 nan 0.000 0.458 70 R N 0.690 121.150 120.500 -0.068 0.000 2.547 70 R HA 0.206 4.547 4.340 0.000 0.000 0.280 70 R C 0.354 176.600 176.300 -0.090 0.000 1.630 70 R CA -0.181 55.884 56.100 -0.059 0.000 1.470 70 R CB 0.436 30.705 30.300 -0.052 0.000 1.178 70 R HN 0.095 nan 8.270 nan 0.000 0.591 71 I N 1.231 121.756 120.570 -0.075 0.000 2.264 71 I HA -0.292 3.878 4.170 0.000 0.000 0.248 71 I C 1.874 177.921 176.117 -0.116 0.000 1.111 71 I CA 1.599 62.833 61.300 -0.109 0.000 1.382 71 I CB -0.509 37.503 38.000 0.019 0.000 1.060 71 I HN 0.432 nan 8.210 nan 0.000 0.418 72 D N 0.909 121.281 120.400 -0.048 0.000 2.218 72 D HA -0.185 4.455 4.640 0.000 0.000 0.204 72 D C 1.995 178.244 176.300 -0.086 0.000 0.976 72 D CA 1.344 55.322 54.000 -0.037 0.000 0.853 72 D CB -0.293 40.507 40.800 -0.001 0.000 0.939 72 D HN 0.408 nan 8.370 nan 0.000 0.481 73 I N -0.500 120.010 120.570 -0.099 0.000 3.136 73 I HA -0.006 4.164 4.170 0.000 0.000 0.262 73 I C 2.055 178.090 176.117 -0.136 0.000 1.132 73 I CA 0.129 61.369 61.300 -0.099 0.000 1.450 73 I CB -0.091 37.868 38.000 -0.069 0.000 1.315 73 I HN -0.127 nan 8.210 nan 0.000 0.460 74 N N 0.822 119.435 118.700 -0.146 0.000 2.207 74 N HA -0.020 4.720 4.740 0.000 0.000 0.182 74 N C 1.637 177.015 175.510 -0.219 0.000 1.020 74 N CA 1.269 54.231 53.050 -0.148 0.000 0.858 74 N CB 0.276 38.688 38.487 -0.126 0.000 0.991 74 N HN 0.111 nan 8.380 nan 0.000 0.427 75 I N -0.096 120.274 120.570 -0.334 0.000 3.081 75 I HA 0.183 4.353 4.170 0.000 0.000 0.274 75 I C 2.097 177.667 176.117 -0.912 0.000 1.178 75 I CA 0.413 61.404 61.300 -0.516 0.000 1.460 75 I CB -1.516 36.110 38.000 -0.623 0.000 1.137 75 I HN 0.030 nan 8.210 nan 0.000 0.443 76 A N 2.377 124.648 122.820 -0.915 0.000 1.927 76 A HA -0.146 4.174 4.320 0.000 0.000 0.220 76 A C -0.091 176.991 177.584 -0.836 0.000 1.185 76 A CA 1.953 53.258 52.037 -1.221 0.000 0.639 76 A CB -2.044 16.691 19.000 -0.441 0.000 0.820 76 A HN 0.294 nan 8.150 nan 0.000 0.451 77 P HA -0.016 nan 4.420 nan 0.000 0.230 77 P C 0.968 178.185 177.300 -0.137 0.000 1.158 77 P CA 0.621 63.592 63.100 -0.215 0.000 0.769 77 P CB -0.052 31.578 31.700 -0.116 0.000 0.807 78 L N -3.438 117.634 121.223 -0.251 0.000 2.446 78 L HA 0.041 4.381 4.340 0.000 0.000 0.219 78 L C 1.832 178.745 176.870 0.071 0.000 1.116 78 L CA 0.327 55.158 54.840 -0.013 0.000 0.844 78 L CB -0.792 41.253 42.059 -0.024 0.000 0.970 78 L HN -0.108 nan 8.230 nan 0.000 0.457 79 F N 1.743 121.686 119.950 -0.011 0.000 2.091 79 F HA -0.279 4.249 4.527 0.000 0.000 0.299 79 F C 2.644 178.425 175.800 -0.032 0.000 1.103 79 F CA 1.597 59.593 58.000 -0.008 0.000 1.228 79 F CB -1.064 37.926 39.000 -0.017 0.000 0.984 79 F HN 0.320 nan 8.300 nan 0.000 0.477 80 E N -0.705 119.529 120.200 0.056 0.000 2.265 80 E HA -0.224 4.126 4.350 0.000 0.000 0.196 80 E C 1.354 177.833 176.600 -0.201 0.000 0.996 80 E CA 1.638 57.964 56.400 -0.124 0.000 0.832 80 E CB -0.678 28.867 29.700 -0.259 0.000 0.756 80 E HN 0.510 nan 8.360 nan 0.000 0.491 81 H N 0.396 119.526 119.070 0.100 0.000 2.539 81 H HA 0.388 4.945 4.556 0.000 0.000 0.269 81 H C 0.570 175.958 175.328 0.101 0.000 0.980 81 H CA 0.538 56.639 56.048 0.087 0.000 1.152 81 H CB 0.340 30.146 29.762 0.074 0.000 1.407 81 H HN 0.243 nan 8.280 nan 0.000 0.564 82 A N 0.644 123.582 122.820 0.196 0.000 2.282 82 A HA 0.229 4.549 4.320 0.000 0.000 0.319 82 A C 0.573 178.225 177.584 0.112 0.000 1.121 82 A CA -0.569 51.569 52.037 0.168 0.000 0.836 82 A CB 1.084 20.205 19.000 0.201 0.000 1.146 82 A HN 0.002 nan 8.150 nan 0.000 0.494 83 D N -0.611 119.844 120.400 0.092 0.000 2.149 83 D HA 0.084 4.724 4.640 0.000 0.000 0.206 83 D C 0.521 176.831 176.300 0.016 0.000 0.967 83 D CA 1.904 55.933 54.000 0.048 0.000 0.848 83 D CB 0.259 41.091 40.800 0.054 0.000 0.998 83 D HN 0.396 nan 8.370 nan 0.000 0.474 84 V N 0.442 120.365 119.914 0.015 0.000 2.888 84 V HA 0.397 4.517 4.120 0.000 0.000 0.309 84 V C -1.567 174.553 176.094 0.043 0.000 1.114 84 V CA -0.893 61.402 62.300 -0.009 0.000 0.940 84 V CB 2.029 33.804 31.823 -0.080 0.000 1.021 84 V HN -0.083 nan 8.190 nan 0.000 0.426 85 L N 6.001 127.243 121.223 0.032 0.000 2.325 85 L HA 0.641 4.982 4.340 0.000 0.000 0.279 85 L C -0.173 176.670 176.870 -0.046 0.000 1.054 85 L CA -0.454 54.439 54.840 0.089 0.000 0.804 85 L CB 1.658 43.753 42.059 0.060 0.000 1.200 85 L HN 0.782 nan 8.230 nan 0.000 0.436 86 M N 4.796 124.330 119.600 -0.110 0.000 2.190 86 M HA 0.604 5.084 4.480 0.000 0.000 0.312 86 M C -0.838 175.140 176.300 -0.536 0.000 0.990 86 M CA -0.189 54.973 55.300 -0.231 0.000 0.927 86 M CB 1.285 33.815 32.600 -0.117 0.000 1.571 86 M HN 0.935 nan 8.290 nan 0.000 0.427 87 C N 0.313 119.336 119.300 -0.463 0.000 3.272 87 C HA 0.861 5.322 4.460 0.000 0.000 0.363 87 C C 0.154 175.001 174.990 -0.239 0.000 1.514 87 C CA -0.195 58.522 59.018 -0.502 0.000 1.185 87 C CB 1.250 28.461 27.740 -0.883 0.000 1.716 87 C HN 0.963 nan 8.230 nan 0.000 0.440 88 T N -1.237 113.230 114.554 -0.145 0.000 2.902 88 T HA 0.454 4.804 4.350 0.000 0.000 0.280 88 T C 1.117 175.781 174.700 -0.059 0.000 0.992 88 T CA 0.031 62.085 62.100 -0.078 0.000 1.015 88 T CB 0.900 69.766 68.868 -0.004 0.000 1.044 88 T HN 1.162 nan 8.240 nan 0.000 0.520 89 R N 0.372 120.844 120.500 -0.045 0.000 2.148 89 R HA 0.071 4.412 4.340 0.000 0.000 0.227 89 R C 2.155 178.452 176.300 -0.005 0.000 1.103 89 R CA 1.302 57.384 56.100 -0.030 0.000 0.983 89 R CB -1.071 29.211 30.300 -0.029 0.000 0.874 89 R HN 0.710 nan 8.270 nan 0.000 0.451 90 G N 1.665 110.471 108.800 0.010 0.000 2.394 90 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 90 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 90 G C 1.437 176.363 174.900 0.043 0.000 1.165 90 G CA 0.314 45.430 45.100 0.028 0.000 0.784 90 G HN 0.128 nan 8.290 nan 0.000 0.535 91 I N 0.473 121.077 120.570 0.055 0.000 2.252 91 I HA -0.031 4.140 4.170 0.000 0.000 0.245 91 I C 2.621 178.794 176.117 0.093 0.000 1.102 91 I CA 0.594 61.953 61.300 0.098 0.000 1.385 91 I CB -0.969 37.121 38.000 0.150 0.000 1.064 91 I HN 0.124 nan 8.210 nan 0.000 0.414 92 L N 1.104 122.352 121.223 0.041 0.000 1.970 92 L HA -0.189 4.151 4.340 0.000 0.000 0.212 92 L C 2.771 179.655 176.870 0.022 0.000 1.071 92 L CA 1.895 56.745 54.840 0.017 0.000 0.751 92 L CB -0.574 41.466 42.059 -0.031 0.000 0.889 92 L HN 0.087 nan 8.230 nan 0.000 0.432 93 R N -0.805 119.704 120.500 0.016 0.000 2.096 93 R HA -0.130 4.210 4.340 0.000 0.000 0.235 93 R C 2.385 178.703 176.300 0.030 0.000 1.127 93 R CA 1.554 57.664 56.100 0.017 0.000 0.968 93 R CB -0.432 29.875 30.300 0.011 0.000 0.861 93 R HN 0.678 nan 8.270 nan 0.000 0.440 94 S N -0.245 115.480 115.700 0.042 0.000 2.388 94 S HA -0.057 4.413 4.470 0.000 0.000 0.223 94 S C 1.857 176.493 174.600 0.060 0.000 1.034 94 S CA 0.992 59.220 58.200 0.046 0.000 0.963 94 S CB 0.123 63.352 63.200 0.047 0.000 0.827 94 S HN 0.239 nan 8.310 nan 0.000 0.481 95 V N -1.990 117.976 119.914 0.087 0.000 3.411 95 V HA 0.530 4.650 4.120 0.000 0.000 0.287 95 V C 0.018 176.214 176.094 0.169 0.000 1.543 95 V CA -0.507 61.860 62.300 0.112 0.000 1.028 95 V CB 0.251 32.142 31.823 0.113 0.000 0.840 95 V HN 0.232 nan 8.190 nan 0.000 0.435 96 V N 4.094 124.095 119.914 0.144 0.000 2.389 96 V HA 0.400 4.520 4.120 0.000 0.000 0.264 96 V C -2.214 173.907 176.094 0.045 0.000 1.049 96 V CA -1.333 61.020 62.300 0.089 0.000 0.932 96 V CB 0.667 32.446 31.823 -0.074 0.000 1.011 96 V HN 0.364 nan 8.190 nan 0.000 0.475 97 P HA 0.151 nan 4.420 nan 0.000 0.267 97 P C -1.836 175.472 177.300 0.013 0.000 1.209 97 P CA -1.283 61.853 63.100 0.059 0.000 0.763 97 P CB 0.268 32.022 31.700 0.090 0.000 0.816 98 P HA -0.195 nan 4.420 nan 0.000 0.221 98 P C 1.005 178.302 177.300 -0.006 0.000 1.145 98 P CA 1.287 64.381 63.100 -0.010 0.000 0.795 98 P CB -0.251 31.446 31.700 -0.004 0.000 0.775 99 A N -0.431 122.395 122.820 0.010 0.000 2.172 99 A HA -0.095 4.225 4.320 0.000 0.000 0.216 99 A C 2.101 179.695 177.584 0.017 0.000 1.154 99 A CA 1.586 53.632 52.037 0.014 0.000 0.701 99 A CB -1.664 17.350 19.000 0.022 0.000 0.789 99 A HN 0.179 nan 8.150 nan 0.000 0.465 100 T N 0.416 114.979 114.554 0.015 0.000 2.849 100 T HA -0.150 4.200 4.350 0.000 0.000 0.270 100 T C 1.068 175.768 174.700 0.000 0.000 1.066 100 T CA 1.198 63.312 62.100 0.022 0.000 1.130 100 T CB -0.447 68.400 68.868 -0.035 0.000 0.864 100 T HN 0.714 nan 8.240 nan 0.000 0.481 101 N N 1.012 119.704 118.700 -0.014 0.000 2.714 101 N HA -0.173 4.567 4.740 0.000 0.000 0.252 101 N C -0.658 174.843 175.510 -0.015 0.000 1.014 101 N CA 0.420 53.463 53.050 -0.011 0.000 0.735 101 N CB -0.699 37.787 38.487 -0.001 0.000 0.924 101 N HN 0.215 nan 8.380 nan 0.000 0.540 102 R N 0.263 120.743 120.500 -0.033 0.000 2.686 102 R HA 0.634 4.974 4.340 0.000 0.000 0.286 102 R C -2.372 173.903 176.300 -0.043 0.000 0.969 102 R CA -1.982 54.100 56.100 -0.030 0.000 0.898 102 R CB 0.997 31.279 30.300 -0.030 0.000 1.183 102 R HN 0.039 nan 8.270 nan 0.000 0.456 103 P HA 0.057 nan 4.420 nan 0.000 0.269 103 P C -0.968 176.298 177.300 -0.057 0.000 1.209 103 P CA -0.323 62.751 63.100 -0.044 0.000 0.776 103 P CB 0.632 32.305 31.700 -0.046 0.000 0.876 104 V N 0.910 120.785 119.914 -0.065 0.000 2.735 104 V HA 0.613 4.733 4.120 0.000 0.000 0.310 104 V C -0.766 175.278 176.094 -0.083 0.000 1.061 104 V CA -0.881 61.370 62.300 -0.082 0.000 0.913 104 V CB 2.282 34.047 31.823 -0.097 0.000 1.005 104 V HN 0.167 nan 8.190 nan 0.000 0.428 105 V N 6.117 125.973 119.914 -0.097 0.000 2.357 105 V HA 0.452 4.572 4.120 0.000 0.000 0.284 105 V C 0.035 176.060 176.094 -0.116 0.000 1.018 105 V CA -0.431 61.813 62.300 -0.095 0.000 0.841 105 V CB 1.318 33.085 31.823 -0.093 0.000 0.991 105 V HN 0.840 nan 8.190 nan 0.000 0.437 106 L N 4.813 125.973 121.223 -0.105 0.000 2.276 106 L HA 0.511 4.851 4.340 0.000 0.000 0.286 106 L C 0.619 177.409 176.870 -0.134 0.000 1.061 106 L CA -0.660 54.109 54.840 -0.119 0.000 0.807 106 L CB 1.068 43.069 42.059 -0.095 0.000 1.177 106 L HN 0.600 nan 8.230 nan 0.000 0.429 107 R N 3.609 124.010 120.500 -0.165 0.000 2.458 107 R HA 0.117 4.457 4.340 0.000 0.000 0.303 107 R C 0.162 176.333 176.300 -0.216 0.000 1.013 107 R CA 0.568 56.534 56.100 -0.223 0.000 1.026 107 R CB 0.571 30.702 30.300 -0.282 0.000 0.948 107 R HN 0.684 nan 8.270 nan 0.000 0.417 108 A N 3.311 126.007 122.820 -0.206 0.000 2.564 108 A HA 0.277 4.597 4.320 0.000 0.000 0.279 108 A C -0.420 177.068 177.584 -0.159 0.000 1.232 108 A CA 0.192 52.137 52.037 -0.153 0.000 0.950 108 A CB -0.102 18.835 19.000 -0.105 0.000 1.138 108 A HN 0.787 nan 8.150 nan 0.000 0.526 109 S N -1.993 113.557 115.700 -0.249 0.000 2.627 109 S HA 0.935 5.405 4.470 0.000 0.000 0.283 109 S C -0.008 174.433 174.600 -0.266 0.000 1.127 109 S CA -0.095 57.989 58.200 -0.193 0.000 0.863 109 S CB 1.883 65.001 63.200 -0.137 0.000 1.121 109 S HN 1.553 nan 8.310 nan 0.000 0.479 110 G N -0.230 108.540 108.800 -0.050 0.000 2.441 110 G HA2 0.616 4.576 3.960 0.000 0.000 0.225 110 G HA3 0.616 4.576 3.960 0.000 0.000 0.225 110 G C 0.131 175.104 174.900 0.122 0.000 1.200 110 G CA 0.427 45.613 45.100 0.143 0.000 0.947 110 G HN 2.153 nan 8.290 nan 0.000 0.484 111 A N -1.019 121.882 122.820 0.134 0.000 3.021 111 A HA -0.125 4.195 4.320 0.000 0.000 0.257 111 A C 0.569 178.184 177.584 0.052 0.000 1.277 111 A CA 2.145 54.224 52.037 0.070 0.000 1.012 111 A CB -2.544 16.466 19.000 0.017 0.000 1.147 111 A HN 2.421 nan 8.150 nan 0.000 0.861 112 N N 0.008 118.769 118.700 0.103 0.000 2.518 112 N HA 0.816 5.556 4.740 0.000 0.000 0.284 112 N C -0.295 175.300 175.510 0.143 0.000 1.230 112 N CA 0.142 53.230 53.050 0.063 0.000 0.941 112 N CB 1.519 40.007 38.487 0.001 0.000 1.219 112 N HN 1.331 nan 8.380 nan 0.000 0.560 113 S N -2.088 113.695 115.700 0.137 0.000 2.615 113 S HA 0.313 4.783 4.470 0.000 0.000 0.269 113 S C 0.843 175.560 174.600 0.194 0.000 1.161 113 S CA -0.767 57.547 58.200 0.190 0.000 0.817 113 S CB 0.012 63.275 63.200 0.105 0.000 1.131 113 S HN 0.641 nan 8.310 nan 0.000 0.467 114 I N -0.568 120.110 120.570 0.179 0.000 2.756 114 I HA 0.094 4.264 4.170 0.000 0.000 0.262 114 I C 1.285 177.450 176.117 0.080 0.000 1.225 114 I CA 0.951 62.334 61.300 0.138 0.000 1.472 114 I CB -0.617 37.418 38.000 0.057 0.000 1.094 114 I HN 0.548 nan 8.210 nan 0.000 0.454 115 L N 1.071 122.331 121.223 0.062 0.000 2.599 115 L HA 0.377 4.717 4.340 0.000 0.000 0.230 115 L C 1.101 177.996 176.870 0.042 0.000 1.141 115 L CA 0.074 54.940 54.840 0.043 0.000 0.877 115 L CB -0.463 41.616 42.059 0.032 0.000 1.009 115 L HN 0.443 nan 8.230 nan 0.000 0.447 116 A N -0.432 122.417 122.820 0.048 0.000 2.525 116 A HA 0.489 4.809 4.320 0.000 0.000 0.291 116 A C -0.947 176.657 177.584 0.034 0.000 1.268 116 A CA -0.517 51.543 52.037 0.037 0.000 0.712 116 A CB 0.775 19.792 19.000 0.028 0.000 1.320 116 A HN 0.014 nan 8.150 nan 0.000 0.456 117 E N -0.213 120.008 120.200 0.035 0.000 2.417 117 E HA 0.149 4.499 4.350 0.000 0.000 0.261 117 E C 0.495 177.073 176.600 -0.036 0.000 1.000 117 E CA -0.034 56.387 56.400 0.036 0.000 0.919 117 E CB 0.458 30.244 29.700 0.143 0.000 0.955 117 E HN 0.554 nan 8.360 nan 0.000 0.455 118 L N 4.027 125.201 121.223 -0.081 0.000 2.046 118 L HA -0.141 4.199 4.340 0.000 0.000 0.208 118 L C 1.975 178.570 176.870 -0.458 0.000 1.077 118 L CA 2.298 57.029 54.840 -0.183 0.000 0.747 118 L CB -0.546 41.436 42.059 -0.129 0.000 0.896 118 L HN 0.745 nan 8.230 nan 0.000 0.432 119 S N -1.425 113.910 115.700 -0.608 0.000 2.607 119 S HA -0.053 4.417 4.470 0.000 0.000 0.224 119 S C 1.194 175.568 174.600 -0.377 0.000 0.969 119 S CA 0.225 57.794 58.200 -1.052 0.000 0.927 119 S CB -0.894 61.896 63.200 -0.683 0.000 0.772 119 S HN 0.468 nan 8.310 nan 0.000 0.533 120 N N 2.901 121.415 118.700 -0.310 0.000 2.971 120 N HA 0.162 4.903 4.740 0.000 0.000 0.294 120 N C -0.765 174.578 175.510 -0.278 0.000 1.210 120 N CA 0.098 52.815 53.050 -0.556 0.000 1.157 120 N CB -0.331 37.756 38.487 -0.667 0.000 1.450 120 N HN 0.566 nan 8.380 nan 0.000 0.527 121 E N 0.040 120.164 120.200 -0.128 0.000 2.212 121 E HA 0.703 5.053 4.350 0.000 0.000 0.270 121 E C -0.870 175.717 176.600 -0.022 0.000 0.956 121 E CA -0.979 55.417 56.400 -0.007 0.000 0.825 121 E CB 1.607 31.388 29.700 0.134 0.000 1.167 121 E HN 0.443 nan 8.360 nan 0.000 0.400 122 A N 1.553 124.364 122.820 -0.016 0.000 2.387 122 A HA 0.523 4.843 4.320 0.000 0.000 0.303 122 A C -0.680 176.891 177.584 -0.021 0.000 1.145 122 A CA -0.698 51.328 52.037 -0.020 0.000 0.801 122 A CB 1.059 20.044 19.000 -0.025 0.000 1.342 122 A HN 0.387 nan 8.150 nan 0.000 0.440 123 V N 0.954 120.852 119.914 -0.026 0.000 2.540 123 V HA 0.276 4.396 4.120 0.000 0.000 0.297 123 V C 1.270 177.342 176.094 -0.037 0.000 1.024 123 V CA 1.122 63.399 62.300 -0.037 0.000 1.105 123 V CB 0.639 32.443 31.823 -0.033 0.000 0.938 123 V HN 1.142 nan 8.190 nan 0.000 0.482 124 A N 5.655 128.443 122.820 -0.054 0.000 2.390 124 A HA 0.598 4.919 4.320 0.000 0.000 0.232 124 A C 0.148 177.706 177.584 -0.044 0.000 1.233 124 A CA 0.172 52.181 52.037 -0.046 0.000 0.907 124 A CB 0.031 18.993 19.000 -0.065 0.000 0.967 124 A HN 0.931 nan 8.150 nan 0.000 0.512 125 L N -2.858 118.336 121.223 -0.048 0.000 2.505 125 L HA 0.700 5.040 4.340 0.000 0.000 0.259 125 L C -0.334 176.515 176.870 -0.034 0.000 0.952 125 L CA -0.914 53.903 54.840 -0.039 0.000 0.840 125 L CB 0.916 42.948 42.059 -0.045 0.000 1.358 125 L HN 0.080 nan 8.230 nan 0.000 0.409 126 S N 1.519 117.204 115.700 -0.025 0.000 2.592 126 S HA 0.375 4.845 4.470 0.000 0.000 0.271 126 S C 1.037 175.624 174.600 -0.023 0.000 1.326 126 S CA -0.227 57.960 58.200 -0.021 0.000 1.024 126 S CB 0.864 64.055 63.200 -0.015 0.000 0.921 126 S HN 0.884 nan 8.310 nan 0.000 0.527 127 M N 1.324 120.912 119.600 -0.021 0.000 2.213 127 M HA -0.044 4.436 4.480 0.000 0.000 0.263 127 M C 1.467 177.758 176.300 -0.016 0.000 1.062 127 M CA 1.666 56.954 55.300 -0.020 0.000 1.105 127 M CB -1.421 31.169 32.600 -0.017 0.000 1.385 127 M HN 0.982 nan 8.290 nan 0.000 0.417 128 D N -0.186 120.206 120.400 -0.013 0.000 2.154 128 D HA -0.266 4.374 4.640 0.000 0.000 0.190 128 D C 1.606 177.899 176.300 -0.012 0.000 1.003 128 D CA 2.167 56.160 54.000 -0.011 0.000 0.849 128 D CB -0.251 40.543 40.800 -0.010 0.000 0.942 128 D HN 0.510 nan 8.370 nan 0.000 0.446 129 D N -1.350 119.040 120.400 -0.015 0.000 2.213 129 D HA 0.115 4.755 4.640 0.000 0.000 0.205 129 D C 1.925 178.212 176.300 -0.021 0.000 0.961 129 D CA 1.156 55.146 54.000 -0.016 0.000 0.853 129 D CB -0.329 40.461 40.800 -0.017 0.000 0.967 129 D HN 0.264 nan 8.370 nan 0.000 0.496 130 A N 0.065 122.870 122.820 -0.025 0.000 1.883 130 A HA -0.170 4.150 4.320 0.000 0.000 0.217 130 A C 2.467 180.038 177.584 -0.022 0.000 1.186 130 A CA 1.766 53.786 52.037 -0.029 0.000 0.624 130 A CB -0.938 18.043 19.000 -0.032 0.000 0.822 130 A HN 0.186 nan 8.150 nan 0.000 0.444 131 V N -0.042 119.862 119.914 -0.016 0.000 2.295 131 V HA -0.273 3.847 4.120 0.000 0.000 0.246 131 V C 2.639 178.728 176.094 -0.009 0.000 1.049 131 V CA 2.317 64.611 62.300 -0.009 0.000 1.024 131 V CB -0.834 30.985 31.823 -0.006 0.000 0.648 131 V HN 0.677 nan 8.190 nan 0.000 0.447 132 R N -0.184 120.310 120.500 -0.010 0.000 2.117 132 R HA -0.166 4.175 4.340 0.000 0.000 0.243 132 R C 2.028 178.322 176.300 -0.011 0.000 1.143 132 R CA 1.669 57.764 56.100 -0.009 0.000 0.968 132 R CB -0.266 30.029 30.300 -0.009 0.000 0.863 132 R HN 0.468 nan 8.270 nan 0.000 0.444 133 L N 0.582 121.796 121.223 -0.016 0.000 2.599 133 L HA 0.020 4.360 4.340 0.000 0.000 0.230 133 L C 0.386 177.244 176.870 -0.021 0.000 1.141 133 L CA 0.142 54.970 54.840 -0.020 0.000 0.877 133 L CB -0.286 41.756 42.059 -0.028 0.000 1.009 133 L HN 0.365 nan 8.230 nan 0.000 0.447 134 N N 0.048 118.738 118.700 -0.015 0.000 2.758 134 N HA -0.179 4.561 4.740 0.000 0.000 0.248 134 N C -0.161 175.338 175.510 -0.019 0.000 1.076 134 N CA 0.624 53.667 53.050 -0.012 0.000 0.696 134 N CB -1.119 37.363 38.487 -0.008 0.000 0.979 134 N HN 0.210 nan 8.380 nan 0.000 0.550 135 S N -0.613 115.072 115.700 -0.025 0.000 2.576 135 S HA 0.083 4.554 4.470 0.000 0.000 0.272 135 S C 1.504 176.088 174.600 -0.025 0.000 1.352 135 S CA -0.045 58.135 58.200 -0.034 0.000 1.021 135 S CB 1.100 64.277 63.200 -0.039 0.000 0.887 135 S HN 0.480 nan 8.310 nan 0.000 0.542 136 C N 1.178 120.459 119.300 -0.032 0.000 2.590 136 C HA 0.610 5.070 4.460 0.000 0.000 0.272 136 C C 1.198 176.176 174.990 -0.020 0.000 1.338 136 C CA 0.290 59.294 59.018 -0.024 0.000 1.746 136 C CB -1.374 26.346 27.740 -0.033 0.000 2.020 136 C HN 0.922 nan 8.230 nan 0.000 0.531 137 A N -0.232 122.569 122.820 -0.032 0.000 2.601 137 A HA 0.646 4.966 4.320 0.000 0.000 0.291 137 A C -1.188 176.369 177.584 -0.045 0.000 1.075 137 A CA -0.154 51.866 52.037 -0.028 0.000 0.671 137 A CB 0.572 19.561 19.000 -0.019 0.000 1.277 137 A HN 0.615 nan 8.150 nan 0.000 0.417 138 V N -1.994 117.893 119.914 -0.045 0.000 2.769 138 V HA 0.995 5.115 4.120 0.000 0.000 0.312 138 V C 0.043 176.098 176.094 -0.066 0.000 1.061 138 V CA -0.277 61.986 62.300 -0.061 0.000 0.931 138 V CB 1.219 33.008 31.823 -0.057 0.000 1.010 138 V HN 2.285 nan 8.190 nan 0.000 0.433 139 A N 2.597 125.363 122.820 -0.090 0.000 2.355 139 A HA 1.054 5.374 4.320 0.000 0.000 0.317 139 A C -0.150 177.361 177.584 -0.121 0.000 1.094 139 A CA -0.172 51.807 52.037 -0.097 0.000 0.764 139 A CB 1.586 20.523 19.000 -0.105 0.000 1.230 139 A HN 2.400 nan 8.150 nan 0.000 0.448 140 A N 1.628 124.384 122.820 -0.106 0.000 2.515 140 A HA 0.694 5.014 4.320 0.000 0.000 0.298 140 A C -1.026 176.488 177.584 -0.116 0.000 1.059 140 A CA -0.659 51.309 52.037 -0.114 0.000 0.698 140 A CB 1.159 20.107 19.000 -0.085 0.000 1.289 140 A HN 0.738 nan 8.150 nan 0.000 0.404 141 Q N 0.730 120.449 119.800 -0.136 0.000 2.304 141 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 141 Q C -0.329 175.519 176.000 -0.255 0.000 0.965 141 Q CA -0.184 55.462 55.803 -0.262 0.000 0.898 141 Q CB 1.827 30.288 28.738 -0.462 0.000 1.196 141 Q HN 0.602 nan 8.270 nan 0.000 0.402 142 V N 3.866 123.627 119.914 -0.254 0.000 2.532 142 V HA 0.298 4.418 4.120 0.000 0.000 0.295 142 V C -1.334 174.626 176.094 -0.223 0.000 1.041 142 V CA -0.435 61.782 62.300 -0.138 0.000 0.926 142 V CB 0.764 32.554 31.823 -0.056 0.000 0.992 142 V HN 0.716 nan 8.190 nan 0.000 0.457 143 Y N 6.383 126.743 120.300 0.099 0.000 2.553 143 Y HA 0.466 5.016 4.550 0.000 0.000 0.369 143 Y C 0.372 176.358 175.900 0.144 0.000 0.964 143 Y CA -0.979 57.202 58.100 0.136 0.000 1.156 143 Y CB 0.434 38.967 38.460 0.121 0.000 1.218 143 Y HN 0.380 nan 8.280 nan 0.000 0.630 144 I N 1.210 121.929 120.570 0.247 0.000 2.752 144 I HA 0.033 4.203 4.170 0.000 0.000 0.289 144 I C 1.453 177.751 176.117 0.301 0.000 1.197 144 I CA 1.060 62.477 61.300 0.195 0.000 1.432 144 I CB 0.015 38.037 38.000 0.038 0.000 1.359 144 I HN 0.825 nan 8.210 nan 0.000 0.571 145 G N 4.530 113.455 108.800 0.207 0.000 2.179 145 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 145 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 145 G C 0.499 175.463 174.900 0.107 0.000 0.977 145 G CA 0.371 45.570 45.100 0.165 0.000 0.641 145 G HN 0.590 nan 8.290 nan 0.000 0.533 146 S N -0.793 114.988 115.700 0.135 0.000 2.730 146 S HA 0.508 4.978 4.470 0.000 0.000 0.284 146 S C 1.207 175.807 174.600 0.000 0.000 1.153 146 S CA 0.241 58.480 58.200 0.066 0.000 0.995 146 S CB 1.872 65.119 63.200 0.078 0.000 1.058 146 S HN 0.395 nan 8.310 nan 0.000 0.552 147 E N -0.037 120.113 120.200 -0.084 0.000 2.070 147 E HA -0.211 4.139 4.350 0.000 0.000 0.197 147 E C -0.018 176.364 176.600 -0.363 0.000 1.004 147 E CA 1.656 57.901 56.400 -0.259 0.000 0.805 147 E CB -0.111 29.368 29.700 -0.368 0.000 0.744 147 E HN 0.699 nan 8.360 nan 0.000 0.451 148 Y N 0.660 120.956 120.300 -0.007 0.000 2.718 148 Y HA 0.128 4.679 4.550 0.000 0.000 0.322 148 Y C 1.577 177.535 175.900 0.096 0.000 1.122 148 Y CA 0.023 58.142 58.100 0.031 0.000 1.348 148 Y CB -0.069 38.384 38.460 -0.012 0.000 1.174 148 Y HN 0.177 nan 8.280 nan 0.000 0.523 149 E N 0.315 120.628 120.200 0.189 0.000 2.065 149 E HA -0.376 3.974 4.350 0.000 0.000 0.201 149 E C 1.758 178.482 176.600 0.206 0.000 1.016 149 E CA 2.078 58.602 56.400 0.208 0.000 0.818 149 E CB -0.115 29.678 29.700 0.155 0.000 0.749 149 E HN 0.681 nan 8.360 nan 0.000 0.453 150 H N 0.080 119.207 119.070 0.096 0.000 2.290 150 H HA -0.179 4.377 4.556 0.000 0.000 0.298 150 H C 2.185 177.570 175.328 0.096 0.000 1.087 150 H CA 2.486 58.581 56.048 0.079 0.000 1.291 150 H CB -0.253 29.543 29.762 0.056 0.000 1.369 150 H HN 0.147 nan 8.280 nan 0.000 0.492 151 Q N 0.400 120.284 119.800 0.141 0.000 2.084 151 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 151 Q C 2.612 178.634 176.000 0.037 0.000 0.978 151 Q CA 2.171 58.010 55.803 0.060 0.000 0.844 151 Q CB -0.637 28.195 28.738 0.156 0.000 0.898 151 Q HN 0.589 nan 8.270 nan 0.000 0.426 152 S N -0.827 114.946 115.700 0.121 0.000 2.399 152 S HA -0.128 4.342 4.470 0.000 0.000 0.231 152 S C 1.932 176.555 174.600 0.040 0.000 1.022 152 S CA 1.287 59.564 58.200 0.129 0.000 0.983 152 S CB -0.531 62.837 63.200 0.280 0.000 0.803 152 S HN 0.473 nan 8.310 nan 0.000 0.480 153 I N 1.299 121.872 120.570 0.005 0.000 2.406 153 I HA -0.051 4.119 4.170 0.000 0.000 0.249 153 I C 2.648 178.722 176.117 -0.072 0.000 1.122 153 I CA 0.900 62.180 61.300 -0.032 0.000 1.431 153 I CB -0.254 37.728 38.000 -0.030 0.000 1.087 153 I HN 0.226 nan 8.210 nan 0.000 0.424 154 K N 0.923 121.244 120.400 -0.131 0.000 2.103 154 K HA -0.186 4.134 4.320 0.000 0.000 0.207 154 K C 1.844 178.405 176.600 -0.064 0.000 1.048 154 K CA 1.496 57.709 56.287 -0.124 0.000 0.930 154 K CB -0.304 32.092 32.500 -0.174 0.000 0.716 154 K HN 0.302 nan 8.250 nan 0.000 0.444 155 N N 1.058 119.733 118.700 -0.043 0.000 2.104 155 N HA -0.156 4.585 4.740 0.000 0.000 0.190 155 N C 1.688 177.177 175.510 -0.035 0.000 1.024 155 N CA 1.071 54.103 53.050 -0.031 0.000 0.853 155 N CB -0.202 38.276 38.487 -0.016 0.000 1.008 155 N HN 0.114 nan 8.380 nan 0.000 0.424 156 I N 1.107 121.655 120.570 -0.036 0.000 2.202 156 I HA -0.124 4.046 4.170 0.000 0.000 0.242 156 I C 2.213 178.309 176.117 -0.034 0.000 1.091 156 I CA 0.644 61.922 61.300 -0.037 0.000 1.368 156 I CB -0.894 37.085 38.000 -0.035 0.000 1.058 156 I HN 0.063 nan 8.210 nan 0.000 0.410 157 I N 0.427 120.974 120.570 -0.037 0.000 2.208 157 I HA -0.351 3.819 4.170 0.000 0.000 0.245 157 I C 2.722 178.822 176.117 -0.029 0.000 1.097 157 I CA 1.383 62.663 61.300 -0.033 0.000 1.363 157 I CB -0.258 37.718 38.000 -0.039 0.000 1.051 157 I HN 0.355 nan 8.210 nan 0.000 0.413 158 Q N 0.936 120.717 119.800 -0.031 0.000 2.046 158 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 158 Q C 2.392 178.377 176.000 -0.025 0.000 0.975 158 Q CA 1.460 57.247 55.803 -0.026 0.000 0.836 158 Q CB -0.011 28.711 28.738 -0.027 0.000 0.896 158 Q HN 0.488 nan 8.270 nan 0.000 0.428 159 L N -0.020 121.185 121.223 -0.029 0.000 2.046 159 L HA -0.190 4.150 4.340 0.000 0.000 0.208 159 L C 2.449 179.305 176.870 -0.024 0.000 1.077 159 L CA 0.814 55.636 54.840 -0.029 0.000 0.747 159 L CB -0.445 41.592 42.059 -0.036 0.000 0.896 159 L HN 0.140 nan 8.230 nan 0.000 0.432 160 V N -0.294 119.606 119.914 -0.023 0.000 2.255 160 V HA -0.323 3.797 4.120 0.000 0.000 0.247 160 V C 2.186 178.271 176.094 -0.016 0.000 1.051 160 V CA 2.009 64.297 62.300 -0.019 0.000 1.018 160 V CB -0.553 31.259 31.823 -0.019 0.000 0.641 160 V HN 0.419 nan 8.190 nan 0.000 0.445 161 D N 0.393 120.784 120.400 -0.016 0.000 2.126 161 D HA -0.208 4.432 4.640 0.000 0.000 0.190 161 D C 2.203 178.496 176.300 -0.012 0.000 1.001 161 D CA 2.039 56.031 54.000 -0.013 0.000 0.841 161 D CB -0.451 40.341 40.800 -0.013 0.000 0.949 161 D HN 0.442 nan 8.370 nan 0.000 0.446 162 A N 0.385 123.197 122.820 -0.013 0.000 1.898 162 A HA -0.004 4.316 4.320 0.000 0.000 0.216 162 A C 2.401 179.978 177.584 -0.011 0.000 1.181 162 A CA 2.171 54.201 52.037 -0.012 0.000 0.620 162 A CB -1.111 17.880 19.000 -0.015 0.000 0.819 162 A HN 0.316 nan 8.150 nan 0.000 0.442 163 G N -0.823 107.969 108.800 -0.013 0.000 2.442 163 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 163 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 163 G C 1.450 176.346 174.900 -0.007 0.000 1.141 163 G CA 1.340 46.434 45.100 -0.011 0.000 0.763 163 G HN 0.346 nan 8.290 nan 0.000 0.554 164 M N 0.474 120.069 119.600 -0.008 0.000 2.296 164 M HA 0.045 4.525 4.480 0.000 0.000 0.265 164 M C 2.248 178.546 176.300 -0.003 0.000 1.064 164 M CA 0.879 56.176 55.300 -0.005 0.000 1.109 164 M CB -0.656 31.941 32.600 -0.006 0.000 1.396 164 M HN 0.242 nan 8.290 nan 0.000 0.430 165 K N -0.769 119.630 120.400 -0.003 0.000 2.362 165 K HA -0.018 4.302 4.320 0.000 0.000 0.200 165 K C 1.498 178.099 176.600 0.001 0.000 1.046 165 K CA 0.727 57.013 56.287 -0.002 0.000 0.952 165 K CB 0.353 32.851 32.500 -0.003 0.000 0.753 165 K HN 0.158 nan 8.250 nan 0.000 0.466 166 V N -0.793 119.122 119.914 0.002 0.000 3.392 166 V HA 0.126 4.246 4.120 0.000 0.000 0.294 166 V C 0.593 176.694 176.094 0.011 0.000 1.561 166 V CA 0.550 62.853 62.300 0.005 0.000 1.056 166 V CB 1.131 32.954 31.823 0.000 0.000 0.882 166 V HN 0.463 nan 8.190 nan 0.000 0.440 167 G N 1.419 110.224 108.800 0.010 0.000 2.147 167 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 167 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 167 G C -0.032 174.871 174.900 0.005 0.000 1.005 167 G CA 0.657 45.764 45.100 0.012 0.000 0.713 167 G HN 0.445 nan 8.290 nan 0.000 0.515 168 M N 1.622 121.222 119.600 0.000 0.000 2.113 168 M HA 0.608 5.088 4.480 0.000 0.000 0.352 168 M C -2.257 174.040 176.300 -0.005 0.000 1.170 168 M CA -2.667 52.631 55.300 -0.004 0.000 1.053 168 M CB 1.231 33.826 32.600 -0.008 0.000 1.601 168 M HN -0.045 nan 8.290 nan 0.000 0.459 169 P HA 0.270 nan 4.420 nan 0.000 0.275 169 P C -1.138 176.161 177.300 -0.002 0.000 1.228 169 P CA -0.313 62.791 63.100 0.006 0.000 0.786 169 P CB 0.611 32.328 31.700 0.029 0.000 0.927 170 T N 2.810 117.361 114.554 -0.004 0.000 2.794 170 T HA 0.528 4.879 4.350 0.000 0.000 0.280 170 T C -0.076 174.619 174.700 -0.009 0.000 0.987 170 T CA -0.398 61.693 62.100 -0.015 0.000 0.993 170 T CB 0.548 69.403 68.868 -0.021 0.000 0.939 170 T HN 0.357 nan 8.240 nan 0.000 0.449 171 M N 3.569 123.157 119.600 -0.019 0.000 2.101 171 M HA 0.666 5.146 4.480 0.000 0.000 0.340 171 M C -0.487 175.789 176.300 -0.041 0.000 1.057 171 M CA -0.699 54.590 55.300 -0.019 0.000 0.984 171 M CB 0.507 33.094 32.600 -0.020 0.000 1.560 171 M HN 0.679 nan 8.290 nan 0.000 0.435 172 A N 5.093 127.889 122.820 -0.039 0.000 2.301 172 A HA 0.644 4.965 4.320 0.000 0.000 0.298 172 A C -0.863 176.683 177.584 -0.063 0.000 1.185 172 A CA -0.609 51.395 52.037 -0.054 0.000 0.830 172 A CB 0.595 19.567 19.000 -0.046 0.000 1.112 172 A HN 0.678 nan 8.150 nan 0.000 0.508 173 V N 2.804 122.666 119.914 -0.087 0.000 2.384 173 V HA 0.363 4.483 4.120 0.000 0.000 0.287 173 V C 0.680 176.717 176.094 -0.096 0.000 1.020 173 V CA -0.218 62.025 62.300 -0.096 0.000 0.850 173 V CB 1.525 33.286 31.823 -0.103 0.000 0.987 173 V HN 0.992 nan 8.190 nan 0.000 0.436 174 T N 1.797 116.333 114.554 -0.030 0.000 2.848 174 T HA 0.428 4.778 4.350 0.000 0.000 0.283 174 T C 0.570 175.374 174.700 0.174 0.000 0.919 174 T CA -0.149 61.999 62.100 0.080 0.000 1.071 174 T CB 0.261 69.274 68.868 0.242 0.000 0.912 174 T HN 0.860 nan 8.240 nan 0.000 0.570 175 G N 2.457 111.223 108.800 -0.058 0.000 2.476 175 G HA2 0.544 4.504 3.960 0.000 0.000 0.269 175 G HA3 0.544 4.504 3.960 0.000 0.000 0.269 175 G C -0.326 174.737 174.900 0.272 0.000 1.195 175 G CA -0.704 44.393 45.100 -0.004 0.000 0.843 175 G HN 0.765 nan 8.290 nan 0.000 0.545 182 R N 4.331 124.687 120.500 -0.240 0.000 4.231 182 R HA 0.353 4.693 4.340 0.000 0.000 0.250 182 R C -0.301 175.989 176.300 -0.016 0.000 1.600 182 R CA -0.324 55.660 56.100 -0.194 0.000 1.523 182 R CB -0.052 30.254 30.300 0.010 0.000 1.422 182 R HN 0.815 nan 8.270 nan 0.000 0.759 183 D N -1.337 119.011 120.400 -0.087 0.000 2.506 183 D HA -0.032 4.608 4.640 0.000 0.000 0.254 183 D C 0.658 177.048 176.300 0.150 0.000 1.089 183 D CA -0.740 53.297 54.000 0.061 0.000 1.050 183 D CB 0.780 41.592 40.800 0.020 0.000 1.221 183 D HN -0.067 nan 8.370 nan 0.000 0.589 184 Q N 0.268 120.162 119.800 0.158 0.000 2.050 184 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 184 Q C 1.981 178.053 176.000 0.120 0.000 0.980 184 Q CA 1.751 57.658 55.803 0.173 0.000 0.840 184 Q CB -0.086 28.714 28.738 0.103 0.000 0.898 184 Q HN 0.695 nan 8.270 nan 0.000 0.424 185 R N -1.062 119.481 120.500 0.071 0.000 2.148 185 R HA -0.158 4.182 4.340 0.000 0.000 0.227 185 R C 2.176 178.494 176.300 0.030 0.000 1.103 185 R CA 1.392 57.517 56.100 0.041 0.000 0.983 185 R CB -0.957 29.362 30.300 0.030 0.000 0.874 185 R HN 0.289 nan 8.270 nan 0.000 0.451 186 Y N 1.144 121.380 120.300 -0.106 0.000 2.153 186 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 186 Y C 1.626 177.442 175.900 -0.140 0.000 1.127 186 Y CA 1.263 59.246 58.100 -0.195 0.000 1.131 186 Y CB -0.259 37.971 38.460 -0.384 0.000 0.995 186 Y HN -0.103 nan 8.280 nan 0.000 0.505 187 F N -0.160 119.791 119.950 0.002 0.000 2.234 187 F HA -0.146 4.381 4.527 0.000 0.000 0.299 187 F C 2.727 178.446 175.800 -0.135 0.000 1.087 187 F CA 1.507 59.459 58.000 -0.080 0.000 1.340 187 F CB -1.105 37.961 39.000 0.110 0.000 1.031 187 F HN 0.002 nan 8.300 nan 0.000 0.500 188 S N 0.140 115.877 115.700 0.061 0.000 2.382 188 S HA -0.159 4.311 4.470 0.000 0.000 0.228 188 S C 2.056 176.617 174.600 -0.065 0.000 1.027 188 S CA 0.978 59.171 58.200 -0.011 0.000 0.991 188 S CB -0.515 62.679 63.200 -0.010 0.000 0.823 188 S HN 0.281 nan 8.310 nan 0.000 0.469 189 L N 1.789 122.939 121.223 -0.122 0.000 1.994 189 L HA 0.008 4.349 4.340 0.000 0.000 0.208 189 L C 2.353 179.119 176.870 -0.172 0.000 1.071 189 L CA 2.128 56.879 54.840 -0.148 0.000 0.745 189 L CB -1.119 40.833 42.059 -0.178 0.000 0.892 189 L HN 0.233 nan 8.230 nan 0.000 0.431 190 A N -1.088 121.560 122.820 -0.287 0.000 1.877 190 A HA -0.227 4.093 4.320 0.000 0.000 0.216 190 A C 2.342 179.874 177.584 -0.088 0.000 1.186 190 A CA 2.645 54.550 52.037 -0.220 0.000 0.620 190 A CB -1.443 17.377 19.000 -0.301 0.000 0.822 190 A HN 0.643 nan 8.150 nan 0.000 0.443 191 T N -2.017 112.506 114.554 -0.051 0.000 2.777 191 T HA -0.160 4.190 4.350 0.000 0.000 0.266 191 T C 1.983 176.654 174.700 -0.048 0.000 1.040 191 T CA 1.495 63.574 62.100 -0.035 0.000 1.141 191 T CB -0.289 68.562 68.868 -0.027 0.000 0.868 191 T HN 0.374 nan 8.240 nan 0.000 0.444 192 R N 1.503 121.970 120.500 -0.054 0.000 2.073 192 R HA 0.159 4.499 4.340 0.000 0.000 0.234 192 R C 2.352 178.626 176.300 -0.043 0.000 1.134 192 R CA 1.281 57.351 56.100 -0.049 0.000 0.952 192 R CB -1.156 29.115 30.300 -0.049 0.000 0.850 192 R HN 0.569 nan 8.270 nan 0.000 0.433 193 I N 0.468 121.010 120.570 -0.046 0.000 2.118 193 I HA -0.333 3.838 4.170 0.000 0.000 0.241 193 I C 2.322 178.420 176.117 -0.031 0.000 1.070 193 I CA 1.669 62.947 61.300 -0.035 0.000 1.327 193 I CB -0.609 37.370 38.000 -0.035 0.000 1.034 193 I HN 0.348 nan 8.210 nan 0.000 0.405 194 A N 0.653 123.452 122.820 -0.036 0.000 1.917 194 A HA -0.238 4.082 4.320 0.000 0.000 0.219 194 A C 2.506 180.071 177.584 -0.031 0.000 1.182 194 A CA 2.198 54.216 52.037 -0.033 0.000 0.633 194 A CB -0.880 18.099 19.000 -0.036 0.000 0.819 194 A HN 0.497 nan 8.150 nan 0.000 0.448 195 A N -0.711 122.089 122.820 -0.034 0.000 1.930 195 A HA -0.097 4.223 4.320 0.000 0.000 0.217 195 A C 1.968 179.534 177.584 -0.029 0.000 1.175 195 A CA 1.909 53.926 52.037 -0.034 0.000 0.627 195 A CB -0.426 18.550 19.000 -0.040 0.000 0.815 195 A HN 0.581 nan 8.150 nan 0.000 0.443 196 E N -0.912 119.271 120.200 -0.028 0.000 2.106 196 E HA -0.122 4.228 4.350 0.000 0.000 0.192 196 E C 1.886 178.474 176.600 -0.020 0.000 0.984 196 E CA 1.154 57.540 56.400 -0.023 0.000 0.806 196 E CB -0.150 29.537 29.700 -0.022 0.000 0.750 196 E HN 0.393 nan 8.360 nan 0.000 0.458 197 M N -1.219 118.369 119.600 -0.020 0.000 2.374 197 M HA 0.092 4.572 4.480 0.000 0.000 0.264 197 M C 1.553 177.841 176.300 -0.019 0.000 1.067 197 M CA 1.555 56.843 55.300 -0.019 0.000 1.103 197 M CB -0.192 32.395 32.600 -0.022 0.000 1.402 197 M HN 0.381 nan 8.290 nan 0.000 0.444 198 G N -1.060 107.728 108.800 -0.021 0.000 2.227 198 G HA2 -0.028 3.933 3.960 0.000 0.000 0.168 198 G HA3 -0.028 3.933 3.960 0.000 0.000 0.168 198 G C 0.300 175.189 174.900 -0.019 0.000 1.006 198 G CA -0.069 45.019 45.100 -0.019 0.000 0.684 198 G HN 0.750 nan 8.290 nan 0.000 0.489 199 A N 0.031 122.838 122.820 -0.021 0.000 2.540 199 A HA 0.522 4.842 4.320 0.000 0.000 0.239 199 A C 1.228 178.803 177.584 -0.015 0.000 1.061 199 A CA 1.382 53.407 52.037 -0.019 0.000 0.758 199 A CB 0.334 19.320 19.000 -0.024 0.000 0.991 199 A HN 0.405 nan 8.150 nan 0.000 0.502 200 Q N 0.737 120.535 119.800 -0.004 0.000 2.354 200 Q HA 0.313 4.653 4.340 0.000 0.000 0.203 200 Q C -0.266 175.739 176.000 0.009 0.000 0.933 200 Q CA 0.975 56.779 55.803 0.001 0.000 0.901 200 Q CB 0.200 28.947 28.738 0.016 0.000 1.007 200 Q HN 0.776 nan 8.270 nan 0.000 0.495 201 I N 0.403 120.989 120.570 0.027 0.000 2.647 201 I HA 0.341 4.511 4.170 0.000 0.000 0.295 201 I C -1.003 175.126 176.117 0.021 0.000 1.078 201 I CA -0.977 60.357 61.300 0.057 0.000 1.048 201 I CB 2.243 40.330 38.000 0.146 0.000 1.239 201 I HN -0.118 nan 8.210 nan 0.000 0.421 202 I N 4.870 125.447 120.570 0.012 0.000 2.406 202 I HA 0.380 4.550 4.170 0.000 0.000 0.290 202 I C -0.292 175.817 176.117 -0.014 0.000 0.999 202 I CA -0.650 60.642 61.300 -0.014 0.000 1.124 202 I CB 1.744 39.725 38.000 -0.031 0.000 1.289 202 I HN 0.566 nan 8.210 nan 0.000 0.441 203 K N 4.368 124.741 120.400 -0.045 0.000 2.274 203 K HA 0.606 4.926 4.320 0.000 0.000 0.262 203 K C -0.746 175.768 176.600 -0.145 0.000 0.961 203 K CA -0.051 56.186 56.287 -0.083 0.000 0.833 203 K CB 1.885 34.325 32.500 -0.099 0.000 1.102 203 K HN 0.784 nan 8.250 nan 0.000 0.436 204 T N 1.952 116.393 114.554 -0.189 0.000 2.654 204 T HA 0.451 4.801 4.350 0.000 0.000 0.289 204 T C -1.522 172.896 174.700 -0.470 0.000 1.062 204 T CA -0.486 61.434 62.100 -0.299 0.000 1.041 204 T CB 0.376 69.126 68.868 -0.197 0.000 1.417 204 T HN 0.393 nan 8.240 nan 0.000 0.510 205 Y N 0.345 120.389 120.300 -0.427 0.000 2.419 205 Y HA 0.556 5.106 4.550 0.000 0.000 0.328 205 Y C -0.211 175.573 175.900 -0.194 0.000 1.162 205 Y CA -0.694 57.237 58.100 -0.281 0.000 1.174 205 Y CB 0.760 39.057 38.460 -0.272 0.000 1.228 205 Y HN 0.599 nan 8.280 nan 0.000 0.473 206 Y N 1.377 121.624 120.300 -0.087 0.000 2.411 206 Y HA 0.449 5.000 4.550 0.000 0.000 0.333 206 Y C -0.750 175.122 175.900 -0.047 0.000 1.186 206 Y CA -0.477 57.434 58.100 -0.315 0.000 1.381 206 Y CB 0.500 38.711 38.460 -0.415 0.000 1.273 206 Y HN 0.339 nan 8.280 nan 0.000 0.546 207 V N 6.458 125.848 119.914 -0.874 0.000 2.656 207 V HA 0.177 4.297 4.120 0.000 0.000 0.307 207 V C 0.561 176.190 176.094 -0.776 0.000 1.051 207 V CA -0.817 61.197 62.300 -0.476 0.000 0.893 207 V CB 1.882 33.718 31.823 0.023 0.000 0.999 207 V HN 0.844 nan 8.190 nan 0.000 0.426 208 E N 2.644 122.654 120.200 -0.317 0.000 2.097 208 E HA -0.172 4.178 4.350 0.000 0.000 0.196 208 E C 0.469 177.030 176.600 -0.066 0.000 1.000 208 E CA 1.343 57.668 56.400 -0.124 0.000 0.804 208 E CB -0.035 29.663 29.700 -0.004 0.000 0.740 208 E HN 0.775 nan 8.360 nan 0.000 0.454 209 K N -2.468 117.905 120.400 -0.045 0.000 2.468 209 K HA 0.585 4.905 4.320 0.000 0.000 0.252 209 K C 0.484 177.109 176.600 0.041 0.000 0.932 209 K CA -0.271 56.028 56.287 0.020 0.000 0.794 209 K CB 2.238 34.758 32.500 0.033 0.000 1.241 209 K HN 0.007 nan 8.250 nan 0.000 0.428 210 G N 1.783 110.625 108.800 0.070 0.000 2.176 210 G HA2 -0.325 3.635 3.960 0.000 0.000 0.232 210 G HA3 -0.325 3.635 3.960 0.000 0.000 0.232 210 G C 0.374 175.322 174.900 0.080 0.000 0.986 210 G CA 0.163 45.303 45.100 0.066 0.000 0.643 210 G HN 0.649 nan 8.290 nan 0.000 0.522 211 F N 1.886 121.811 119.950 -0.041 0.000 2.154 211 F HA -0.072 4.455 4.527 0.000 0.000 0.301 211 F C 2.433 178.244 175.800 0.019 0.000 1.087 211 F CA 2.631 60.614 58.000 -0.029 0.000 1.274 211 F CB -0.039 38.928 39.000 -0.056 0.000 1.009 211 F HN 0.440 nan 8.300 nan 0.000 0.485 212 E N -0.130 120.104 120.200 0.056 0.000 2.114 212 E HA -0.292 4.058 4.350 0.000 0.000 0.199 212 E C 2.237 178.766 176.600 -0.118 0.000 1.008 212 E CA 1.751 58.134 56.400 -0.027 0.000 0.810 212 E CB -0.310 29.413 29.700 0.040 0.000 0.739 212 E HN 0.496 nan 8.360 nan 0.000 0.456 213 R N 0.300 120.746 120.500 -0.090 0.000 2.115 213 R HA -0.004 4.336 4.340 0.000 0.000 0.226 213 R C 2.427 178.646 176.300 -0.135 0.000 1.100 213 R CA 0.670 56.719 56.100 -0.084 0.000 0.980 213 R CB -0.182 30.096 30.300 -0.037 0.000 0.875 213 R HN 0.170 nan 8.270 nan 0.000 0.445 214 I N 0.007 120.450 120.570 -0.211 0.000 2.163 214 I HA -0.295 3.875 4.170 0.000 0.000 0.243 214 I C 2.065 178.004 176.117 -0.297 0.000 1.085 214 I CA 1.287 62.436 61.300 -0.252 0.000 1.347 214 I CB -0.285 37.508 38.000 -0.344 0.000 1.044 214 I HN -0.015 nan 8.210 nan 0.000 0.408 215 V N 0.904 120.568 119.914 -0.417 0.000 2.307 215 V HA -0.269 3.851 4.120 0.000 0.000 0.245 215 V C 2.694 178.678 176.094 -0.182 0.000 1.045 215 V CA 2.003 64.115 62.300 -0.315 0.000 1.024 215 V CB -0.952 30.683 31.823 -0.313 0.000 0.651 215 V HN 0.496 nan 8.190 nan 0.000 0.449 216 A N 0.394 123.124 122.820 -0.150 0.000 1.933 216 A HA -0.074 4.246 4.320 0.000 0.000 0.218 216 A C 2.232 179.764 177.584 -0.086 0.000 1.175 216 A CA 1.834 53.812 52.037 -0.099 0.000 0.628 216 A CB -0.965 17.989 19.000 -0.076 0.000 0.814 216 A HN 0.568 nan 8.150 nan 0.000 0.444 217 G N -2.054 106.692 108.800 -0.090 0.000 2.985 217 G HA2 0.198 4.158 3.960 0.000 0.000 0.209 217 G HA3 0.198 4.158 3.960 0.000 0.000 0.209 217 G C 0.358 175.214 174.900 -0.073 0.000 1.165 217 G CA 0.671 45.728 45.100 -0.071 0.000 0.776 217 G HN 0.520 nan 8.290 nan 0.000 0.541 218 C N 1.879 121.125 119.300 -0.091 0.000 2.264 218 C HA 0.602 5.062 4.460 0.000 0.000 0.324 218 C C -1.366 173.575 174.990 -0.082 0.000 1.267 218 C CA -2.217 56.749 59.018 -0.085 0.000 1.618 218 C CB 1.469 29.148 27.740 -0.102 0.000 2.278 218 C HN 0.187 nan 8.230 nan 0.000 0.499 219 P HA 0.052 nan 4.420 nan 0.000 0.245 219 P C 0.052 177.308 177.300 -0.075 0.000 1.212 219 P CA 0.801 63.861 63.100 -0.065 0.000 0.774 219 P CB -0.288 31.382 31.700 -0.050 0.000 0.999 220 V N -5.997 113.867 119.914 -0.084 0.000 3.160 220 V HA 0.723 4.843 4.120 0.000 0.000 0.310 220 V C -3.150 172.868 176.094 -0.126 0.000 1.181 220 V CA -3.381 58.860 62.300 -0.099 0.000 1.047 220 V CB 1.366 33.147 31.823 -0.071 0.000 1.068 220 V HN -0.381 nan 8.190 nan 0.000 0.441 221 P HA 0.316 nan 4.420 nan 0.000 0.265 221 P C -0.671 176.577 177.300 -0.088 0.000 1.193 221 P CA 0.436 63.399 63.100 -0.227 0.000 0.765 221 P CB 0.196 31.578 31.700 -0.530 0.000 0.823 222 I N 2.894 123.435 120.570 -0.048 0.000 2.404 222 I HA 0.316 4.486 4.170 0.000 0.000 0.293 222 I C -0.192 175.976 176.117 0.086 0.000 0.992 222 I CA -0.924 60.383 61.300 0.011 0.000 1.149 222 I CB 1.932 39.918 38.000 -0.023 0.000 1.315 222 I HN -0.008 nan 8.210 nan 0.000 0.446 223 V N 6.641 126.606 119.914 0.085 0.000 2.628 223 V HA 0.480 4.600 4.120 0.000 0.000 0.306 223 V C -0.111 175.996 176.094 0.022 0.000 1.045 223 V CA -0.673 61.673 62.300 0.076 0.000 0.905 223 V CB 2.356 34.222 31.823 0.072 0.000 0.997 223 V HN 0.578 nan 8.190 nan 0.000 0.436 224 I N 1.831 122.404 120.570 0.004 0.000 2.498 224 I HA 0.929 5.099 4.170 0.000 0.000 0.301 224 I C 0.227 176.279 176.117 -0.108 0.000 0.984 224 I CA -0.398 60.869 61.300 -0.056 0.000 1.204 224 I CB 1.662 39.631 38.000 -0.050 0.000 1.362 224 I HN 0.601 nan 8.210 nan 0.000 0.471 225 A N 3.867 126.557 122.820 -0.218 0.000 2.302 225 A HA 0.607 4.927 4.320 0.000 0.000 0.285 225 A C 1.229 178.799 177.584 -0.023 0.000 1.105 225 A CA -0.027 51.904 52.037 -0.177 0.000 0.816 225 A CB 0.676 19.426 19.000 -0.416 0.000 1.067 225 A HN 1.063 nan 8.150 nan 0.000 0.489 226 G N 0.652 109.475 108.800 0.040 0.000 2.408 226 G HA2 0.394 4.354 3.960 0.000 0.000 0.217 226 G HA3 0.394 4.354 3.960 0.000 0.000 0.217 226 G C 1.169 176.142 174.900 0.122 0.000 1.150 226 G CA 0.984 46.118 45.100 0.057 0.000 0.776 226 G HN 2.317 nan 8.290 nan 0.000 0.542 227 G N 0.058 108.991 108.800 0.223 0.000 2.750 227 G HA2 -0.173 3.787 3.960 0.000 0.000 0.228 227 G HA3 -0.173 3.787 3.960 0.000 0.000 0.228 227 G C 0.146 175.120 174.900 0.124 0.000 1.367 227 G CA 0.069 45.313 45.100 0.241 0.000 0.871 227 G HN 1.095 nan 8.290 nan 0.000 0.560 228 K N -0.150 120.304 120.400 0.090 0.000 2.397 228 K HA 0.446 4.766 4.320 0.000 0.000 0.265 228 K C 0.483 177.085 176.600 0.004 0.000 0.982 228 K CA 0.227 56.540 56.287 0.043 0.000 0.931 228 K CB 0.446 32.968 32.500 0.036 0.000 0.943 228 K HN 0.587 nan 8.250 nan 0.000 0.501 229 K N 2.143 122.529 120.400 -0.024 0.000 2.472 229 K HA 0.056 4.376 4.320 0.000 0.000 0.280 229 K C -0.973 175.609 176.600 -0.031 0.000 1.028 229 K CA 0.467 56.725 56.287 -0.049 0.000 1.045 229 K CB -0.079 32.388 32.500 -0.055 0.000 0.902 229 K HN 0.599 nan 8.250 nan 0.000 0.478 230 L N 6.169 127.368 121.223 -0.040 0.000 2.303 230 L HA 0.556 4.897 4.340 0.000 0.000 0.266 230 L C -2.035 174.809 176.870 -0.044 0.000 1.011 230 L CA -2.843 51.976 54.840 -0.035 0.000 0.818 230 L CB 1.796 43.833 42.059 -0.036 0.000 1.326 230 L HN 0.568 nan 8.230 nan 0.000 0.435 231 P HA 0.036 nan 4.420 nan 0.000 0.265 231 P C -0.117 177.139 177.300 -0.075 0.000 1.193 231 P CA 0.007 63.083 63.100 -0.040 0.000 0.765 231 P CB 0.660 32.332 31.700 -0.046 0.000 0.823 232 E N 1.941 122.099 120.200 -0.069 0.000 2.114 232 E HA -0.253 4.097 4.350 0.000 0.000 0.199 232 E C 1.887 178.402 176.600 -0.141 0.000 1.008 232 E CA 1.540 57.847 56.400 -0.155 0.000 0.810 232 E CB -0.322 29.157 29.700 -0.369 0.000 0.739 232 E HN 0.378 nan 8.360 nan 0.000 0.456 233 R N 0.416 120.780 120.500 -0.226 0.000 2.115 233 R HA -0.112 4.228 4.340 0.000 0.000 0.230 233 R C 1.825 177.986 176.300 -0.231 0.000 1.111 233 R CA 1.314 57.170 56.100 -0.407 0.000 0.976 233 R CB 0.050 29.776 30.300 -0.956 0.000 0.870 233 R HN 0.236 nan 8.270 nan 0.000 0.445 234 E N -0.357 119.738 120.200 -0.175 0.000 2.107 234 E HA -0.115 4.236 4.350 0.000 0.000 0.191 234 E C 1.880 178.424 176.600 -0.092 0.000 0.982 234 E CA 0.918 57.248 56.400 -0.117 0.000 0.809 234 E CB 0.006 29.655 29.700 -0.085 0.000 0.756 234 E HN 0.401 nan 8.360 nan 0.000 0.459 235 A N 1.176 123.940 122.820 -0.093 0.000 1.902 235 A HA -0.156 4.165 4.320 0.000 0.000 0.217 235 A C 2.157 179.693 177.584 -0.080 0.000 1.181 235 A CA 1.017 53.005 52.037 -0.082 0.000 0.623 235 A CB -0.597 18.351 19.000 -0.087 0.000 0.818 235 A HN 0.136 nan 8.150 nan 0.000 0.443 236 L N -0.824 120.356 121.223 -0.072 0.000 2.141 236 L HA -0.155 4.186 4.340 0.000 0.000 0.209 236 L C 2.685 179.552 176.870 -0.005 0.000 1.094 236 L CA 1.123 55.947 54.840 -0.027 0.000 0.763 236 L CB -0.519 41.544 42.059 0.007 0.000 0.908 236 L HN 0.363 nan 8.230 nan 0.000 0.437 237 E N 0.134 120.305 120.200 -0.048 0.000 2.058 237 E HA -0.285 4.065 4.350 0.000 0.000 0.194 237 E C 2.138 178.705 176.600 -0.055 0.000 0.997 237 E CA 1.531 57.910 56.400 -0.035 0.000 0.801 237 E CB -0.213 29.440 29.700 -0.078 0.000 0.746 237 E HN 0.432 nan 8.360 nan 0.000 0.450 238 M N 0.116 119.631 119.600 -0.142 0.000 2.082 238 M HA -0.242 4.238 4.480 0.000 0.000 0.258 238 M C 2.464 178.520 176.300 -0.406 0.000 1.069 238 M CA 1.740 56.840 55.300 -0.334 0.000 1.102 238 M CB -0.250 32.222 32.600 -0.213 0.000 1.336 238 M HN 0.191 nan 8.290 nan 0.000 0.404 239 C N -0.528 118.651 119.300 -0.203 0.000 2.413 239 C HA -0.230 4.230 4.460 0.000 0.000 0.277 239 C C 2.263 177.164 174.990 -0.148 0.000 1.228 239 C CA 1.154 60.071 59.018 -0.169 0.000 1.731 239 C CB -1.669 26.024 27.740 -0.079 0.000 2.042 239 C HN 0.900 nan 8.230 nan 0.000 0.468 240 W N 1.167 122.351 121.300 -0.193 0.000 2.318 240 W HA -0.217 4.444 4.660 0.000 0.000 0.313 240 W C 2.563 178.982 176.519 -0.167 0.000 1.221 240 W CA 1.778 59.038 57.345 -0.141 0.000 1.266 240 W CB -0.337 29.064 29.460 -0.098 0.000 1.150 240 W HN 0.315 nan 8.180 nan 0.000 0.496 241 Q N 0.105 119.931 119.800 0.043 0.000 2.050 241 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 241 Q C 2.385 178.203 176.000 -0.303 0.000 0.980 241 Q CA 2.005 57.756 55.803 -0.087 0.000 0.840 241 Q CB -1.443 27.174 28.738 -0.201 0.000 0.898 241 Q HN 0.447 nan 8.270 nan 0.000 0.424 242 A N 1.298 123.803 122.820 -0.525 0.000 1.865 242 A HA -0.177 4.143 4.320 0.000 0.000 0.217 242 A C 2.091 179.601 177.584 -0.124 0.000 1.191 242 A CA 1.419 53.222 52.037 -0.389 0.000 0.623 242 A CB -0.589 18.129 19.000 -0.470 0.000 0.826 242 A HN 0.274 nan 8.150 nan 0.000 0.444 243 I N 0.334 120.761 120.570 -0.238 0.000 2.179 243 I HA -0.219 3.951 4.170 0.000 0.000 0.242 243 I C 2.175 178.111 176.117 -0.302 0.000 1.088 243 I CA 2.193 63.351 61.300 -0.237 0.000 1.357 243 I CB -1.572 36.249 38.000 -0.299 0.000 1.051 243 I HN 0.429 nan 8.210 nan 0.000 0.409 244 D N 0.675 120.755 120.400 -0.533 0.000 2.178 244 D HA -0.220 4.420 4.640 0.000 0.000 0.201 244 D C 2.014 178.182 176.300 -0.220 0.000 0.980 244 D CA 1.218 54.876 54.000 -0.570 0.000 0.842 244 D CB 0.054 40.205 40.800 -1.083 0.000 0.948 244 D HN 0.370 nan 8.370 nan 0.000 0.472 245 Q N -1.472 118.289 119.800 -0.065 0.000 2.403 245 Q HA 0.259 4.599 4.340 0.000 0.000 0.203 245 Q C 0.952 177.017 176.000 0.109 0.000 0.932 245 Q CA 0.460 56.331 55.803 0.112 0.000 0.945 245 Q CB 0.861 29.809 28.738 0.350 0.000 1.045 245 Q HN 0.401 nan 8.270 nan 0.000 0.511 246 G N -0.032 108.793 108.800 0.042 0.000 2.192 246 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 246 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 246 G C 0.216 175.133 174.900 0.027 0.000 0.999 246 G CA -0.273 44.828 45.100 0.001 0.000 0.659 246 G HN 0.464 nan 8.290 nan 0.000 0.503 247 A N 0.404 123.307 122.820 0.138 0.000 2.483 247 A HA 0.634 4.954 4.320 0.000 0.000 0.238 247 A C 1.427 179.032 177.584 0.035 0.000 1.070 247 A CA 1.266 53.388 52.037 0.142 0.000 0.770 247 A CB 0.407 19.535 19.000 0.213 0.000 1.008 247 A HN 0.960 nan 8.150 nan 0.000 0.497 248 S N 0.269 115.995 115.700 0.044 0.000 2.575 248 S HA 0.457 4.927 4.470 0.000 0.000 0.215 248 S C 0.704 175.399 174.600 0.158 0.000 0.966 248 S CA 0.512 58.747 58.200 0.058 0.000 0.911 248 S CB -0.187 62.994 63.200 -0.031 0.000 0.780 248 S HN 1.625 nan 8.310 nan 0.000 0.514 249 G N 0.609 109.459 108.800 0.084 0.000 2.313 249 G HA2 0.398 4.358 3.960 0.000 0.000 0.296 249 G HA3 0.398 4.358 3.960 0.000 0.000 0.296 249 G C -1.566 173.327 174.900 -0.011 0.000 1.356 249 G CA -0.196 44.914 45.100 0.017 0.000 0.833 249 G HN 0.567 nan 8.290 nan 0.000 0.552 250 V N -2.124 117.761 119.914 -0.049 0.000 2.914 250 V HA 0.899 5.019 4.120 0.000 0.000 0.314 250 V C -1.439 174.638 176.094 -0.028 0.000 1.084 250 V CA -0.768 61.505 62.300 -0.045 0.000 0.963 250 V CB 2.276 34.060 31.823 -0.064 0.000 1.025 250 V HN 0.857 nan 8.190 nan 0.000 0.432 251 D N 4.013 124.402 120.400 -0.019 0.000 2.404 251 D HA 0.430 5.070 4.640 0.000 0.000 0.267 251 D C -0.577 175.748 176.300 0.041 0.000 1.194 251 D CA -0.246 53.760 54.000 0.011 0.000 0.910 251 D CB 1.107 41.902 40.800 -0.008 0.000 1.090 251 D HN 0.711 nan 8.370 nan 0.000 0.511 252 M N 1.611 121.247 119.600 0.059 0.000 2.274 252 M HA 0.514 4.994 4.480 0.000 0.000 0.344 252 M C 1.090 177.476 176.300 0.143 0.000 1.161 252 M CA -0.112 55.226 55.300 0.063 0.000 1.126 252 M CB 2.012 34.620 32.600 0.013 0.000 1.522 252 M HN 0.434 nan 8.290 nan 0.000 0.461 253 G N 1.056 109.919 108.800 0.104 0.000 2.449 253 G HA2 0.163 4.123 3.960 0.000 0.000 0.192 253 G HA3 0.163 4.123 3.960 0.000 0.000 0.192 253 G C 1.057 175.488 174.900 -0.781 0.000 1.776 253 G CA -0.211 44.969 45.100 0.133 0.000 0.699 253 G HN 0.662 nan 8.290 nan 0.000 0.745 254 R N 0.725 120.717 120.500 -0.846 0.000 2.113 254 R HA -0.098 4.242 4.340 0.000 0.000 0.244 254 R C 2.103 178.031 176.300 -0.619 0.000 1.142 254 R CA 1.543 57.031 56.100 -1.021 0.000 0.953 254 R CB -0.430 29.644 30.300 -0.377 0.000 0.860 254 R HN 0.239 nan 8.270 nan 0.000 0.438 255 N N 0.430 118.938 118.700 -0.319 0.000 2.513 255 N HA -0.114 4.626 4.740 0.000 0.000 0.187 255 N C 1.566 176.975 175.510 -0.169 0.000 1.056 255 N CA 1.089 54.024 53.050 -0.192 0.000 0.907 255 N CB 0.090 38.510 38.487 -0.112 0.000 0.954 255 N HN 0.342 nan 8.380 nan 0.000 0.445 256 I N -0.732 119.712 120.570 -0.210 0.000 3.132 256 I HA -0.067 4.103 4.170 0.000 0.000 0.255 256 I C 1.556 177.641 176.117 -0.055 0.000 1.118 256 I CA 0.161 61.413 61.300 -0.080 0.000 1.463 256 I CB -0.193 37.821 38.000 0.023 0.000 1.356 256 I HN -0.079 nan 8.210 nan 0.000 0.463 257 F N 0.648 120.601 119.950 0.006 0.000 2.661 257 F HA 0.096 4.623 4.527 0.000 0.000 0.298 257 F C 1.939 177.717 175.800 -0.036 0.000 1.137 257 F CA 0.545 58.530 58.000 -0.025 0.000 1.454 257 F CB -1.006 37.970 39.000 -0.039 0.000 1.103 257 F HN 0.025 nan 8.300 nan 0.000 0.577 258 Q N 0.555 120.284 119.800 -0.118 0.000 2.319 258 Q HA 0.124 4.465 4.340 0.000 0.000 0.202 258 Q C 0.876 176.855 176.000 -0.035 0.000 0.896 258 Q CA -0.054 55.728 55.803 -0.035 0.000 0.942 258 Q CB 0.292 28.964 28.738 -0.110 0.000 1.083 258 Q HN 0.425 nan 8.270 nan 0.000 0.510 259 S N 0.011 115.692 115.700 -0.033 0.000 2.603 259 S HA 0.009 4.479 4.470 0.000 0.000 0.268 259 S C 0.583 175.174 174.600 -0.016 0.000 1.317 259 S CA -0.512 57.690 58.200 0.003 0.000 1.012 259 S CB 0.829 64.052 63.200 0.038 0.000 0.926 259 S HN 0.104 nan 8.310 nan 0.000 0.539 260 D N 0.455 120.828 120.400 -0.044 0.000 2.317 260 D HA 0.042 4.682 4.640 0.000 0.000 0.211 260 D C 0.004 175.949 176.300 -0.591 0.000 0.966 260 D CA 0.948 54.772 54.000 -0.295 0.000 0.876 260 D CB -0.040 40.547 40.800 -0.353 0.000 0.927 260 D HN 0.605 nan 8.370 nan 0.000 0.519 261 H N -0.247 118.889 119.070 0.109 0.000 2.380 261 H HA 0.163 4.719 4.556 0.000 0.000 0.231 261 H C -1.711 173.689 175.328 0.120 0.000 1.415 261 H CA -1.255 54.841 56.048 0.080 0.000 1.433 261 H CB 1.650 31.413 29.762 0.002 0.000 1.544 261 H HN 0.033 nan 8.280 nan 0.000 0.503 262 P HA -0.132 nan 4.420 nan 0.000 0.216 262 P C 1.676 179.018 177.300 0.069 0.000 1.153 262 P CA 0.576 63.730 63.100 0.089 0.000 0.848 262 P CB 0.573 32.306 31.700 0.056 0.000 0.787 263 V N 1.026 120.951 119.914 0.018 0.000 2.295 263 V HA -0.243 3.877 4.120 0.000 0.000 0.246 263 V C 2.867 178.914 176.094 -0.078 0.000 1.049 263 V CA 2.315 64.548 62.300 -0.112 0.000 1.024 263 V CB -1.767 29.946 31.823 -0.182 0.000 0.648 263 V HN 0.107 nan 8.190 nan 0.000 0.447 264 A N -0.458 122.378 122.820 0.027 0.000 1.883 264 A HA -0.301 4.019 4.320 0.000 0.000 0.217 264 A C 2.182 179.917 177.584 0.252 0.000 1.186 264 A CA 2.509 54.594 52.037 0.079 0.000 0.624 264 A CB -0.609 18.371 19.000 -0.033 0.000 0.822 264 A HN 0.470 nan 8.150 nan 0.000 0.444 265 M N -0.368 119.426 119.600 0.323 0.000 2.106 265 M HA -0.140 4.340 4.480 0.000 0.000 0.259 265 M C 2.080 178.430 176.300 0.084 0.000 1.068 265 M CA 1.927 57.325 55.300 0.164 0.000 1.100 265 M CB -0.618 32.022 32.600 0.067 0.000 1.351 265 M HN 0.455 nan 8.290 nan 0.000 0.404 266 M N -0.859 118.783 119.600 0.069 0.000 2.132 266 M HA -0.209 4.271 4.480 0.000 0.000 0.263 266 M C 2.004 178.345 176.300 0.069 0.000 1.065 266 M CA 1.606 56.945 55.300 0.064 0.000 1.122 266 M CB -0.475 32.169 32.600 0.073 0.000 1.365 266 M HN 0.179 nan 8.290 nan 0.000 0.411 267 K N 0.600 121.027 120.400 0.045 0.000 2.063 267 K HA -0.113 4.207 4.320 0.000 0.000 0.208 267 K C 2.144 178.803 176.600 0.099 0.000 1.048 267 K CA 1.519 57.846 56.287 0.067 0.000 0.928 267 K CB -0.344 32.173 32.500 0.027 0.000 0.713 267 K HN 0.296 nan 8.250 nan 0.000 0.442 268 A N 1.111 123.994 122.820 0.106 0.000 1.877 268 A HA -0.137 4.184 4.320 0.000 0.000 0.216 268 A C 2.411 180.047 177.584 0.088 0.000 1.186 268 A CA 1.541 53.645 52.037 0.112 0.000 0.620 268 A CB -0.760 18.315 19.000 0.126 0.000 0.822 268 A HN 0.074 nan 8.150 nan 0.000 0.443 269 V N 0.165 120.115 119.914 0.061 0.000 2.332 269 V HA -0.332 3.788 4.120 0.000 0.000 0.248 269 V C 2.666 178.777 176.094 0.028 0.000 1.055 269 V CA 2.240 64.559 62.300 0.032 0.000 1.038 269 V CB -0.959 30.874 31.823 0.017 0.000 0.651 269 V HN 0.617 nan 8.190 nan 0.000 0.450 270 Q N -0.297 119.544 119.800 0.067 0.000 2.096 270 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 270 Q C 2.473 178.507 176.000 0.056 0.000 0.982 270 Q CA 1.863 57.719 55.803 0.088 0.000 0.850 270 Q CB -0.419 28.412 28.738 0.156 0.000 0.901 270 Q HN 0.687 nan 8.270 nan 0.000 0.422 271 A N 0.435 123.340 122.820 0.142 0.000 1.902 271 A HA -0.148 4.172 4.320 0.000 0.000 0.217 271 A C 2.354 180.022 177.584 0.140 0.000 1.181 271 A CA 1.467 53.635 52.037 0.218 0.000 0.623 271 A CB -0.725 18.399 19.000 0.208 0.000 0.818 271 A HN 0.215 nan 8.150 nan 0.000 0.443 272 V N -0.605 119.367 119.914 0.097 0.000 2.295 272 V HA -0.216 3.904 4.120 0.000 0.000 0.246 272 V C 2.540 178.613 176.094 -0.034 0.000 1.049 272 V CA 2.047 64.399 62.300 0.086 0.000 1.024 272 V CB -0.655 31.224 31.823 0.094 0.000 0.648 272 V HN 0.375 nan 8.190 nan 0.000 0.447 273 V N -0.921 118.921 119.914 -0.120 0.000 2.346 273 V HA -0.146 3.975 4.120 0.000 0.000 0.244 273 V C 2.274 178.157 176.094 -0.353 0.000 1.037 273 V CA 1.754 63.892 62.300 -0.270 0.000 1.029 273 V CB -0.657 30.947 31.823 -0.364 0.000 0.663 273 V HN 0.596 nan 8.190 nan 0.000 0.454 274 H N -1.385 117.550 119.070 -0.226 0.000 2.516 274 H HA 0.156 4.712 4.556 0.000 0.000 0.284 274 H C 1.375 176.556 175.328 -0.245 0.000 0.999 274 H CA 0.998 56.848 56.048 -0.330 0.000 1.303 274 H CB 0.304 29.717 29.762 -0.582 0.000 1.452 274 H HN 0.483 nan 8.280 nan 0.000 0.530 275 H N 0.371 119.522 119.070 0.134 0.000 2.592 275 H HA 0.146 4.702 4.556 0.000 0.000 0.279 275 H C 0.361 175.736 175.328 0.079 0.000 1.089 275 H CA -0.375 55.732 56.048 0.099 0.000 1.150 275 H CB 0.311 30.132 29.762 0.097 0.000 1.575 275 H HN 0.180 nan 8.280 nan 0.000 0.547 276 N N 1.337 120.120 118.700 0.138 0.000 2.708 276 N HA -0.174 4.566 4.740 0.000 0.000 0.251 276 N C -0.078 175.549 175.510 0.196 0.000 1.123 276 N CA 0.722 53.845 53.050 0.122 0.000 0.739 276 N CB -0.529 38.020 38.487 0.104 0.000 1.113 276 N HN 0.444 nan 8.380 nan 0.000 0.561 277 E N 0.713 121.039 120.200 0.210 0.000 2.415 277 E HA 0.046 4.396 4.350 0.000 0.000 0.262 277 E C 0.929 177.711 176.600 0.304 0.000 1.038 277 E CA 0.280 56.808 56.400 0.213 0.000 0.921 277 E CB 0.479 30.288 29.700 0.182 0.000 0.950 277 E HN 0.386 nan 8.360 nan 0.000 0.438 278 T N -1.233 113.437 114.554 0.193 0.000 2.868 278 T HA 0.373 4.724 4.350 0.000 0.000 0.292 278 T C 1.332 176.019 174.700 -0.022 0.000 1.028 278 T CA -0.203 61.917 62.100 0.034 0.000 1.059 278 T CB 1.321 70.135 68.868 -0.089 0.000 0.991 278 T HN 0.384 nan 8.240 nan 0.000 0.531 279 A N 1.785 124.445 122.820 -0.267 0.000 1.892 279 A HA -0.162 4.158 4.320 0.000 0.000 0.218 279 A C 2.055 179.618 177.584 -0.034 0.000 1.188 279 A CA 2.037 53.998 52.037 -0.126 0.000 0.631 279 A CB -1.055 17.791 19.000 -0.256 0.000 0.822 279 A HN 0.930 nan 8.150 nan 0.000 0.447 280 D N -0.725 119.630 120.400 -0.075 0.000 2.084 280 D HA -0.119 4.521 4.640 0.000 0.000 0.194 280 D C 2.231 178.577 176.300 0.077 0.000 0.990 280 D CA 1.006 55.011 54.000 0.009 0.000 0.826 280 D CB -0.379 40.400 40.800 -0.035 0.000 0.971 280 D HN 0.260 nan 8.370 nan 0.000 0.453 281 R N 0.854 121.381 120.500 0.045 0.000 2.096 281 R HA -0.086 4.254 4.340 0.000 0.000 0.240 281 R C 2.248 178.600 176.300 0.087 0.000 1.139 281 R CA 1.183 57.319 56.100 0.060 0.000 0.952 281 R CB -0.904 29.430 30.300 0.055 0.000 0.854 281 R HN 0.158 nan 8.270 nan 0.000 0.436 282 A N 0.382 123.267 122.820 0.108 0.000 1.908 282 A HA -0.238 4.082 4.320 0.000 0.000 0.218 282 A C 2.102 179.786 177.584 0.167 0.000 1.181 282 A CA 1.499 53.614 52.037 0.130 0.000 0.627 282 A CB -0.832 18.249 19.000 0.134 0.000 0.818 282 A HN 0.425 nan 8.150 nan 0.000 0.445 283 Y N 0.704 121.035 120.300 0.051 0.000 2.224 283 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 283 Y C 2.215 178.193 175.900 0.131 0.000 1.146 283 Y CA 2.049 60.202 58.100 0.088 0.000 1.182 283 Y CB -0.265 38.215 38.460 0.034 0.000 0.983 283 Y HN 0.505 nan 8.280 nan 0.000 0.524 284 E N -0.417 119.812 120.200 0.048 0.000 2.106 284 E HA -0.184 4.166 4.350 0.000 0.000 0.192 284 E C 2.201 178.757 176.600 -0.073 0.000 0.984 284 E CA 0.838 57.210 56.400 -0.047 0.000 0.806 284 E CB -0.285 29.421 29.700 0.010 0.000 0.750 284 E HN 0.338 nan 8.360 nan 0.000 0.458 285 L N 0.655 121.873 121.223 -0.007 0.000 2.042 285 L HA -0.220 4.120 4.340 0.000 0.000 0.210 285 L C 2.283 179.137 176.870 -0.028 0.000 1.076 285 L CA 1.841 56.678 54.840 -0.004 0.000 0.749 285 L CB -0.611 41.477 42.059 0.048 0.000 0.893 285 L HN 0.250 nan 8.230 nan 0.000 0.432 286 Y N 0.588 120.800 120.300 -0.145 0.000 2.145 286 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 286 Y C 2.503 178.240 175.900 -0.271 0.000 1.145 286 Y CA 1.797 59.784 58.100 -0.189 0.000 1.148 286 Y CB -0.504 37.837 38.460 -0.199 0.000 0.981 286 Y HN 0.121 nan 8.280 nan 0.000 0.507 287 L N 0.128 121.048 121.223 -0.506 0.000 2.131 287 L HA -0.201 4.139 4.340 0.000 0.000 0.210 287 L C 2.345 178.968 176.870 -0.412 0.000 1.092 287 L CA 1.541 56.043 54.840 -0.563 0.000 0.759 287 L CB -0.761 41.050 42.059 -0.414 0.000 0.903 287 L HN 0.366 nan 8.230 nan 0.000 0.435 288 S N -1.665 113.864 115.700 -0.285 0.000 2.603 288 S HA 0.055 4.525 4.470 0.000 0.000 0.229 288 S C 0.367 174.835 174.600 -0.221 0.000 0.972 288 S CA 0.149 58.225 58.200 -0.207 0.000 0.935 288 S CB -0.159 62.964 63.200 -0.128 0.000 0.769 288 S HN 0.399 nan 8.310 nan 0.000 0.536 289 E N 0.000 120.007 120.200 -0.321 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.215 56.400 -0.307 0.000 0.976 289 E CB 0.000 29.578 29.700 -0.204 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440