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 3ng4_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 D N 0.234 120.627 120.400 -0.012 0.000 2.819 2 D HA 0.269 4.910 4.640 0.001 0.000 0.232 2 D C -1.849 174.442 176.300 -0.015 0.000 1.160 2 D CA -1.629 52.364 54.000 -0.012 0.000 0.858 2 D CB 1.352 42.147 40.800 -0.009 0.000 1.610 2 D HN -0.282 nan 8.370 nan 0.000 0.481 3 P HA -0.046 nan 4.420 nan 0.000 0.212 3 P C -1.235 176.050 177.300 -0.025 0.000 1.178 3 P CA 1.162 64.248 63.100 -0.022 0.000 0.915 3 P CB -1.688 30.000 31.700 -0.022 0.000 0.788 4 P HA 0.142 nan 4.420 nan 0.000 0.246 4 P C -0.062 177.227 177.300 -0.017 0.000 1.675 4 P CA 0.305 63.395 63.100 -0.018 0.000 0.908 4 P CB -0.727 30.968 31.700 -0.008 0.000 1.890 5 A N 0.225 123.031 122.820 -0.025 0.000 2.503 5 A HA 0.292 4.613 4.320 0.001 0.000 0.263 5 A C 0.808 178.376 177.584 -0.025 0.000 1.360 5 A CA -0.266 51.757 52.037 -0.023 0.000 0.969 5 A CB -1.078 17.908 19.000 -0.024 0.000 1.000 5 A HN 0.583 nan 8.150 nan 0.000 0.530 6 c N -2.632 115.954 118.600 -0.023 0.000 2.898 6 c HA 0.818 5.389 4.570 0.001 0.000 0.304 6 c C 0.799 174.884 174.090 -0.008 0.000 1.237 6 c CA -0.503 55.812 56.329 -0.024 0.000 1.529 6 c CB 0.593 43.078 42.510 -0.041 0.000 2.021 6 c HN 1.231 nan 8.230 nan 0.000 0.474 7 G N 3.372 112.162 108.800 -0.017 0.000 2.732 7 G HA2 0.233 4.194 3.960 0.001 0.000 0.251 7 G HA3 0.233 4.194 3.960 0.001 0.000 0.251 7 G C 0.193 175.087 174.900 -0.011 0.000 0.628 7 G CA 0.303 45.390 45.100 -0.022 0.000 1.066 7 G HN 1.284 nan 8.290 nan 0.000 0.296 8 S N 0.919 116.605 115.700 -0.023 0.000 2.565 8 S HA 0.503 4.974 4.470 0.001 0.000 0.276 8 S C 0.499 175.071 174.600 -0.046 0.000 1.326 8 S CA -0.084 58.102 58.200 -0.023 0.000 1.045 8 S CB 0.758 63.942 63.200 -0.027 0.000 0.918 8 S HN 0.479 nan 8.310 nan 0.000 0.505 9 I N 1.829 122.379 120.570 -0.033 0.000 2.730 9 I HA 0.305 4.476 4.170 0.001 0.000 0.298 9 I C -0.754 175.322 176.117 -0.068 0.000 1.089 9 I CA -1.069 60.198 61.300 -0.055 0.000 1.041 9 I CB 2.076 40.091 38.000 0.025 0.000 1.235 9 I HN 0.240 nan 8.210 nan 0.000 0.423 10 V N 6.980 126.783 119.914 -0.184 0.000 2.470 10 V HA 0.168 4.289 4.120 0.001 0.000 0.276 10 V C -1.902 174.236 176.094 0.073 0.000 1.040 10 V CA -1.224 60.980 62.300 -0.161 0.000 1.008 10 V CB 0.315 31.799 31.823 -0.566 0.000 0.990 10 V HN 0.530 nan 8.190 nan 0.000 0.477 11 P HA 0.226 nan 4.420 nan 0.000 0.274 11 P C 0.478 177.811 177.300 0.054 0.000 1.231 11 P CA -0.367 62.785 63.100 0.087 0.000 0.790 11 P CB 1.118 32.834 31.700 0.027 0.000 0.951 12 R N 1.158 121.608 120.500 -0.083 0.000 2.080 12 R HA -0.140 4.201 4.340 0.001 0.000 0.236 12 R C 2.441 178.365 176.300 -0.627 0.000 1.137 12 R CA 1.332 57.086 56.100 -0.577 0.000 0.943 12 R CB -0.458 29.584 30.300 -0.430 0.000 0.846 12 R HN 0.435 nan 8.270 nan 0.000 0.431 13 R N 0.951 121.269 120.500 -0.305 0.000 2.134 13 R HA -0.250 4.091 4.340 0.001 0.000 0.248 13 R C 2.161 178.380 176.300 -0.135 0.000 1.143 13 R CA 1.925 57.906 56.100 -0.198 0.000 0.957 13 R CB -0.468 29.770 30.300 -0.103 0.000 0.867 13 R HN 0.444 nan 8.270 nan 0.000 0.441 14 E N 0.066 120.230 120.200 -0.060 0.000 2.153 14 E HA -0.160 4.191 4.350 0.001 0.000 0.194 14 E C 1.622 178.324 176.600 0.170 0.000 0.988 14 E CA 1.346 57.779 56.400 0.054 0.000 0.811 14 E CB -0.087 29.668 29.700 0.092 0.000 0.746 14 E HN 0.573 nan 8.360 nan 0.000 0.466 15 W N 0.060 121.422 121.300 0.103 0.000 3.278 15 W HA 0.325 4.986 4.660 0.002 0.000 0.308 15 W C -0.591 175.974 176.519 0.076 0.000 1.253 15 W CA -0.202 57.226 57.345 0.140 0.000 1.759 15 W CB -0.206 29.404 29.460 0.250 0.000 1.093 15 W HN -0.131 nan 8.180 nan 0.000 0.648 16 R N 0.894 121.340 120.500 -0.090 0.000 3.144 16 R HA -0.105 4.235 4.340 0.001 0.000 0.255 16 R C 0.092 176.239 176.300 -0.254 0.000 0.949 16 R CA 0.639 56.658 56.100 -0.134 0.000 0.649 16 R CB -2.084 28.218 30.300 0.003 0.000 1.229 16 R HN 0.240 nan 8.270 nan 0.000 0.440 17 A N 1.528 123.952 122.820 -0.660 0.000 2.316 17 A HA 0.609 4.929 4.320 0.001 0.000 0.284 17 A C 0.728 178.108 177.584 -0.339 0.000 1.115 17 A CA -0.633 50.936 52.037 -0.780 0.000 0.812 17 A CB 0.557 18.604 19.000 -1.590 0.000 1.064 17 A HN 0.353 nan 8.150 nan 0.000 0.489 18 L N 1.540 122.665 121.223 -0.164 0.000 2.456 18 L HA 0.312 4.653 4.340 0.001 0.000 0.272 18 L C 1.219 178.032 176.870 -0.096 0.000 1.189 18 L CA -0.255 54.536 54.840 -0.082 0.000 0.846 18 L CB 0.326 42.380 42.059 -0.008 0.000 1.111 18 L HN 0.837 nan 8.230 nan 0.000 0.475 19 A N 2.741 125.517 122.820 -0.073 0.000 2.587 19 A HA 0.095 4.416 4.320 0.001 0.000 0.235 19 A C 0.547 178.114 177.584 -0.028 0.000 1.044 19 A CA 0.142 52.144 52.037 -0.059 0.000 0.754 19 A CB 0.138 19.114 19.000 -0.039 0.000 0.968 19 A HN 0.713 nan 8.150 nan 0.000 0.509 20 S N 0.919 116.604 115.700 -0.025 0.000 2.576 20 S HA 0.168 4.639 4.470 0.001 0.000 0.276 20 S C 0.717 175.319 174.600 0.004 0.000 1.339 20 S CA -0.131 58.070 58.200 0.002 0.000 1.039 20 S CB 0.306 63.507 63.200 0.001 0.000 0.902 20 S HN 0.674 nan 8.310 nan 0.000 0.516 21 E N 1.715 121.924 120.200 0.016 0.000 2.498 21 E HA 0.136 4.486 4.350 0.001 0.000 0.203 21 E C -0.258 176.344 176.600 0.004 0.000 1.013 21 E CA -0.204 56.202 56.400 0.011 0.000 0.927 21 E CB 0.336 30.047 29.700 0.019 0.000 1.012 21 E HN 0.580 nan 8.360 nan 0.000 0.482 22 c N 1.002 119.603 118.600 0.001 0.000 2.601 22 c HA 0.290 4.861 4.570 0.001 0.000 0.409 22 c C 1.524 175.607 174.090 -0.011 0.000 1.293 22 c CA -0.320 56.001 56.329 -0.013 0.000 2.101 22 c CB 0.086 42.584 42.510 -0.018 0.000 2.639 22 c HN 0.423 nan 8.230 nan 0.000 0.592 23 R N -0.083 120.408 120.500 -0.015 0.000 2.582 23 R HA 0.109 4.450 4.340 0.001 0.000 0.285 23 R C -0.146 176.149 176.300 -0.008 0.000 0.940 23 R CA -0.261 55.834 56.100 -0.008 0.000 1.072 23 R CB 0.357 30.653 30.300 -0.007 0.000 1.527 23 R HN 0.729 nan 8.270 nan 0.000 0.538 24 E N 2.473 122.663 120.200 -0.018 0.000 2.344 24 E HA 0.103 4.454 4.350 0.001 0.000 0.270 24 E C -0.266 176.333 176.600 -0.002 0.000 1.021 24 E CA 0.327 56.718 56.400 -0.015 0.000 0.887 24 E CB 0.885 30.567 29.700 -0.031 0.000 0.997 24 E HN 0.019 nan 8.360 nan 0.000 0.429 25 R N 2.366 122.872 120.500 0.009 0.000 2.674 25 R HA 0.489 4.830 4.340 0.001 0.000 0.266 25 R C -0.019 176.303 176.300 0.037 0.000 1.016 25 R CA -0.821 55.295 56.100 0.026 0.000 1.062 25 R CB 1.022 31.339 30.300 0.029 0.000 1.142 25 R HN 0.339 nan 8.270 nan 0.000 0.517 26 L N 0.294 121.553 121.223 0.061 0.000 2.416 26 L HA 0.362 4.703 4.340 0.001 0.000 0.262 26 L C 0.111 177.022 176.870 0.068 0.000 1.093 26 L CA -0.489 54.398 54.840 0.078 0.000 0.801 26 L CB 1.636 43.768 42.059 0.121 0.000 1.191 26 L HN 0.553 nan 8.230 nan 0.000 0.459 27 T N 1.248 115.841 114.554 0.065 0.000 2.753 27 T HA 0.338 4.688 4.350 0.001 0.000 0.297 27 T C -0.188 174.542 174.700 0.050 0.000 0.981 27 T CA -0.644 61.485 62.100 0.048 0.000 0.956 27 T CB 0.552 69.442 68.868 0.035 0.000 0.936 27 T HN 0.501 nan 8.240 nan 0.000 0.463 28 R N 3.525 124.049 120.500 0.039 0.000 2.459 28 R HA 0.572 4.913 4.340 0.001 0.000 0.281 28 R C -2.493 173.809 176.300 0.003 0.000 1.050 28 R CA -1.572 54.541 56.100 0.021 0.000 1.055 28 R CB -0.104 30.198 30.300 0.003 0.000 1.045 28 R HN 0.258 nan 8.270 nan 0.000 0.495 29 P HA 0.093 nan 4.420 nan 0.000 0.280 29 P C -0.611 176.696 177.300 0.012 0.000 1.244 29 P CA -0.509 62.580 63.100 -0.018 0.000 0.784 29 P CB 1.310 32.990 31.700 -0.033 0.000 0.913 30 V N 4.462 124.397 119.914 0.034 0.000 2.649 30 V HA 0.191 4.312 4.120 0.001 0.000 0.292 30 V C 2.081 178.205 176.094 0.050 0.000 1.055 30 V CA -0.121 62.228 62.300 0.082 0.000 1.023 30 V CB 1.057 32.976 31.823 0.161 0.000 0.992 30 V HN 0.646 nan 8.190 nan 0.000 0.480 31 R N 2.227 122.726 120.500 -0.001 0.000 2.189 31 R HA 0.117 4.458 4.340 0.001 0.000 0.203 31 R C -0.433 175.708 176.300 -0.266 0.000 1.012 31 R CA 0.575 56.547 56.100 -0.213 0.000 1.015 31 R CB 0.276 30.271 30.300 -0.508 0.000 0.938 31 R HN 0.668 nan 8.270 nan 0.000 0.472 32 Y N -1.048 119.428 120.300 0.294 0.000 2.524 32 Y HA 0.471 5.022 4.550 0.001 0.000 0.344 32 Y C -0.544 175.547 175.900 0.318 0.000 1.012 32 Y CA -1.055 57.256 58.100 0.352 0.000 1.068 32 Y CB 2.209 40.944 38.460 0.459 0.000 1.249 32 Y HN -0.375 nan 8.280 nan 0.000 0.468 33 V N 3.052 123.264 119.914 0.497 0.000 2.588 33 V HA 0.525 4.646 4.120 0.001 0.000 0.304 33 V C -0.946 175.335 176.094 0.311 0.000 1.042 33 V CA -0.912 61.602 62.300 0.355 0.000 0.877 33 V CB 1.870 33.886 31.823 0.322 0.000 0.996 33 V HN 0.525 nan 8.190 nan 0.000 0.425 34 V N 5.353 125.412 119.914 0.242 0.000 2.417 34 V HA 0.462 4.583 4.120 0.001 0.000 0.291 34 V C -0.165 176.018 176.094 0.148 0.000 1.024 34 V CA -0.658 61.741 62.300 0.165 0.000 0.861 34 V CB 1.937 33.857 31.823 0.162 0.000 0.985 34 V HN 0.591 nan 8.190 nan 0.000 0.436 35 V N 5.168 125.182 119.914 0.168 0.000 2.370 35 V HA 0.598 4.719 4.120 0.001 0.000 0.279 35 V C 0.399 176.589 176.094 0.159 0.000 1.029 35 V CA 0.024 62.434 62.300 0.184 0.000 0.870 35 V CB 1.577 33.506 31.823 0.178 0.000 0.984 35 V HN 1.073 nan 8.190 nan 0.000 0.451 36 S N 3.878 119.673 115.700 0.158 0.000 2.745 36 S HA 0.813 5.284 4.470 0.001 0.000 0.306 36 S C -0.865 173.900 174.600 0.275 0.000 1.137 36 S CA -0.781 57.542 58.200 0.205 0.000 0.900 36 S CB 2.223 65.512 63.200 0.148 0.000 1.176 36 S HN 0.917 nan 8.310 nan 0.000 0.520 37 H N -1.599 117.602 119.070 0.219 0.000 2.679 37 H HA 0.582 5.138 4.556 0.001 0.000 0.367 37 H C 0.730 176.164 175.328 0.177 0.000 1.162 37 H CA -0.351 55.842 56.048 0.242 0.000 1.181 37 H CB 0.468 30.453 29.762 0.371 0.000 1.693 37 H HN 0.709 nan 8.280 nan 0.000 0.538 38 T N -1.950 112.695 114.554 0.152 0.000 3.055 38 T HA 0.200 4.551 4.350 0.001 0.000 0.265 38 T C 1.474 176.161 174.700 -0.021 0.000 1.111 38 T CA 1.019 63.183 62.100 0.107 0.000 1.118 38 T CB -0.556 68.355 68.868 0.071 0.000 0.909 38 T HN 1.363 nan 8.240 nan 0.000 0.501 39 A N 0.133 122.727 122.820 -0.376 0.000 3.396 39 A HA -0.032 4.289 4.320 0.001 0.000 0.267 39 A C 1.169 178.602 177.584 -0.251 0.000 1.139 39 A CA 1.392 53.102 52.037 -0.545 0.000 1.115 39 A CB -2.261 16.561 19.000 -0.296 0.000 1.133 39 A HN 1.139 nan 8.150 nan 0.000 0.920 40 G N -0.559 108.147 108.800 -0.157 0.000 2.773 40 G HA2 0.609 4.570 3.960 0.001 0.000 0.186 40 G HA3 0.609 4.570 3.960 0.001 0.000 0.186 40 G C 0.415 175.230 174.900 -0.141 0.000 1.411 40 G CA 0.567 45.594 45.100 -0.122 0.000 1.054 40 G HN 1.582 nan 8.290 nan 0.000 0.579 41 S N -0.639 114.975 115.700 -0.144 0.000 2.592 41 S HA 0.429 4.900 4.470 0.001 0.000 0.271 41 S C -0.073 174.423 174.600 -0.174 0.000 1.326 41 S CA -0.450 57.619 58.200 -0.218 0.000 1.024 41 S CB 0.845 63.904 63.200 -0.235 0.000 0.921 41 S HN 0.918 nan 8.310 nan 0.000 0.527 42 H N -1.708 117.311 119.070 -0.086 0.000 2.523 42 H HA 0.779 5.336 4.556 0.002 0.000 0.345 42 H C -0.039 175.274 175.328 -0.025 0.000 1.261 42 H CA -1.196 54.831 56.048 -0.035 0.000 1.343 42 H CB 0.421 30.174 29.762 -0.015 0.000 1.650 42 H HN 0.944 nan 8.280 nan 0.000 0.591 43 c N 0.712 119.401 118.600 0.148 0.000 2.888 43 c HA 0.500 5.071 4.570 0.001 0.000 0.308 43 c C -0.401 173.774 174.090 0.141 0.000 1.213 43 c CA -0.527 55.848 56.329 0.076 0.000 1.461 43 c CB 1.749 44.246 42.510 -0.021 0.000 1.934 43 c HN 1.071 nan 8.230 nan 0.000 0.474 44 D N 0.220 120.690 120.400 0.117 0.000 2.556 44 D HA 0.210 4.851 4.640 0.001 0.000 0.237 44 D C 0.166 176.515 176.300 0.082 0.000 1.296 44 D CA 0.296 54.363 54.000 0.112 0.000 0.807 44 D CB 0.205 41.082 40.800 0.127 0.000 1.084 44 D HN 0.945 nan 8.370 nan 0.000 0.510 45 T N -3.877 110.720 114.554 0.072 0.000 2.900 45 T HA 0.489 4.839 4.350 0.001 0.000 0.303 45 T C -2.495 172.253 174.700 0.080 0.000 1.142 45 T CA -1.699 60.441 62.100 0.067 0.000 1.007 45 T CB 2.497 71.396 68.868 0.052 0.000 1.156 45 T HN -0.430 nan 8.240 nan 0.000 0.490 46 P HA -0.017 nan 4.420 nan 0.000 0.219 46 P C 1.517 178.894 177.300 0.127 0.000 1.146 46 P CA 1.358 64.543 63.100 0.142 0.000 0.808 46 P CB -0.151 31.617 31.700 0.114 0.000 0.779 47 A N 0.063 122.932 122.820 0.082 0.000 1.854 47 A HA -0.158 4.163 4.320 0.001 0.000 0.214 47 A C 2.376 179.982 177.584 0.036 0.000 1.192 47 A CA 2.211 54.286 52.037 0.063 0.000 0.611 47 A CB -1.528 17.500 19.000 0.046 0.000 0.832 47 A HN 0.317 nan 8.150 nan 0.000 0.442 48 S N -0.786 114.926 115.700 0.020 0.000 2.382 48 S HA -0.203 4.267 4.470 0.001 0.000 0.228 48 S C 1.920 176.484 174.600 -0.060 0.000 1.027 48 S CA 1.422 59.615 58.200 -0.012 0.000 0.991 48 S CB -1.245 61.951 63.200 -0.006 0.000 0.823 48 S HN 0.552 nan 8.310 nan 0.000 0.469 49 c N 1.909 120.467 118.600 -0.069 0.000 2.450 49 c HA 0.320 4.891 4.570 0.001 0.000 0.279 49 c C 3.283 177.081 174.090 -0.487 0.000 1.335 49 c CA 0.357 56.538 56.329 -0.247 0.000 1.749 49 c CB -1.616 40.785 42.510 -0.181 0.000 1.963 49 c HN 0.751 nan 8.230 nan 0.000 0.501 50 A N -0.078 122.629 122.820 -0.188 0.000 1.930 50 A HA -0.228 4.093 4.320 0.001 0.000 0.217 50 A C 2.061 179.633 177.584 -0.021 0.000 1.175 50 A CA 2.003 54.015 52.037 -0.042 0.000 0.627 50 A CB -0.629 18.519 19.000 0.245 0.000 0.815 50 A HN 0.571 nan 8.150 nan 0.000 0.443 51 Q N -0.565 119.222 119.800 -0.022 0.000 2.084 51 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 51 Q C 2.159 178.122 176.000 -0.061 0.000 0.978 51 Q CA 2.285 58.084 55.803 -0.007 0.000 0.844 51 Q CB -0.403 28.327 28.738 -0.014 0.000 0.898 51 Q HN 0.604 nan 8.270 nan 0.000 0.426 52 Q N -0.399 119.318 119.800 -0.139 0.000 2.096 52 Q HA -0.075 4.265 4.340 0.001 0.000 0.204 52 Q C 1.860 177.724 176.000 -0.226 0.000 0.982 52 Q CA 2.131 57.831 55.803 -0.170 0.000 0.850 52 Q CB -0.726 27.895 28.738 -0.196 0.000 0.901 52 Q HN 0.480 nan 8.270 nan 0.000 0.422 53 A N -0.232 122.353 122.820 -0.391 0.000 1.930 53 A HA -0.216 4.105 4.320 0.001 0.000 0.217 53 A C 2.027 179.431 177.584 -0.300 0.000 1.175 53 A CA 1.564 53.239 52.037 -0.603 0.000 0.627 53 A CB -0.573 17.669 19.000 -1.264 0.000 0.815 53 A HN 0.529 nan 8.150 nan 0.000 0.443 54 Q N -0.460 119.374 119.800 0.056 0.000 2.119 54 Q HA -0.182 4.159 4.340 0.001 0.000 0.201 54 Q C 1.678 177.749 176.000 0.117 0.000 0.972 54 Q CA 1.537 57.511 55.803 0.285 0.000 0.847 54 Q CB -0.077 28.800 28.738 0.232 0.000 0.903 54 Q HN 0.661 nan 8.270 nan 0.000 0.433 55 N N -0.516 118.197 118.700 0.022 0.000 2.106 55 N HA -0.123 4.618 4.740 0.001 0.000 0.188 55 N C 1.746 177.257 175.510 0.001 0.000 1.029 55 N CA 1.157 54.209 53.050 0.004 0.000 0.848 55 N CB -0.400 38.068 38.487 -0.033 0.000 1.007 55 N HN 0.044 nan 8.380 nan 0.000 0.423 56 V N 1.522 121.402 119.914 -0.057 0.000 2.287 56 V HA -0.233 3.887 4.120 0.001 0.000 0.248 56 V C 2.521 178.464 176.094 -0.252 0.000 1.053 56 V CA 1.670 63.900 62.300 -0.118 0.000 1.027 56 V CB -0.601 31.148 31.823 -0.123 0.000 0.646 56 V HN 0.409 nan 8.190 nan 0.000 0.447 57 Q N -0.358 119.384 119.800 -0.096 0.000 2.124 57 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 57 Q C 2.480 178.509 176.000 0.048 0.000 0.977 57 Q CA 2.065 57.876 55.803 0.013 0.000 0.850 57 Q CB -0.219 28.696 28.738 0.294 0.000 0.901 57 Q HN 0.621 nan 8.270 nan 0.000 0.429 58 S N -0.501 115.244 115.700 0.075 0.000 2.359 58 S HA -0.210 4.261 4.470 0.001 0.000 0.224 58 S C 1.834 176.506 174.600 0.120 0.000 1.035 58 S CA 1.294 59.548 58.200 0.089 0.000 1.018 58 S CB -0.605 62.641 63.200 0.077 0.000 0.876 58 S HN 0.667 nan 8.310 nan 0.000 0.448 59 Y N 2.011 122.290 120.300 -0.035 0.000 2.128 59 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 59 Y C 2.091 177.991 175.900 0.000 0.000 1.154 59 Y CA 2.135 60.224 58.100 -0.019 0.000 1.149 59 Y CB -1.332 37.126 38.460 -0.004 0.000 0.976 59 Y HN 0.580 nan 8.280 nan 0.000 0.505 60 H N -1.793 117.101 119.070 -0.293 0.000 2.363 60 H HA -0.074 4.482 4.556 0.001 0.000 0.301 60 H C 2.261 177.446 175.328 -0.239 0.000 1.074 60 H CA 1.250 56.990 56.048 -0.512 0.000 1.354 60 H CB 0.094 29.718 29.762 -0.230 0.000 1.397 60 H HN 0.232 nan 8.280 nan 0.000 0.516 61 V N 0.995 120.964 119.914 0.092 0.000 2.331 61 V HA -0.146 3.975 4.120 0.001 0.000 0.242 61 V C 2.397 178.523 176.094 0.054 0.000 1.034 61 V CA 1.216 63.578 62.300 0.104 0.000 1.027 61 V CB -0.171 31.721 31.823 0.114 0.000 0.667 61 V HN 0.301 nan 8.190 nan 0.000 0.457 62 R N 0.969 121.500 120.500 0.051 0.000 2.061 62 R HA -0.060 4.281 4.340 0.001 0.000 0.230 62 R C 1.985 178.304 176.300 0.031 0.000 1.140 62 R CA 1.935 58.063 56.100 0.046 0.000 0.940 62 R CB -1.214 29.120 30.300 0.056 0.000 0.839 62 R HN 0.645 nan 8.270 nan 0.000 0.429 63 N N 0.326 119.050 118.700 0.041 0.000 2.148 63 N HA 0.016 4.757 4.740 0.001 0.000 0.186 63 N C 1.726 177.198 175.510 -0.062 0.000 1.031 63 N CA 0.639 53.713 53.050 0.041 0.000 0.848 63 N CB -0.010 38.593 38.487 0.194 0.000 1.005 63 N HN 0.042 nan 8.380 nan 0.000 0.427 64 L N -0.089 120.989 121.223 -0.241 0.000 2.558 64 L HA 0.236 4.577 4.340 0.001 0.000 0.225 64 L C 1.049 177.791 176.870 -0.213 0.000 1.128 64 L CA 0.087 54.660 54.840 -0.445 0.000 0.868 64 L CB -0.415 40.919 42.059 -1.208 0.000 1.006 64 L HN 0.286 nan 8.230 nan 0.000 0.454 65 G N -0.618 108.149 108.800 -0.055 0.000 2.225 65 G HA2 -0.257 3.704 3.960 0.001 0.000 0.267 65 G HA3 -0.257 3.704 3.960 0.001 0.000 0.267 65 G C -0.180 174.870 174.900 0.250 0.000 1.024 65 G CA -0.237 44.916 45.100 0.089 0.000 0.784 65 G HN 0.194 nan 8.290 nan 0.000 0.507 66 W N -0.741 120.546 121.300 -0.022 0.000 2.184 66 W HA 0.479 5.139 4.660 0.000 0.000 0.338 66 W C 2.004 178.520 176.519 -0.005 0.000 1.257 66 W CA -1.025 56.303 57.345 -0.029 0.000 1.243 66 W CB -0.049 29.377 29.460 -0.056 0.000 1.122 66 W HN 0.537 nan 8.180 nan 0.000 0.585 67 c N -1.016 117.678 118.600 0.157 0.000 2.437 67 c HA 0.009 4.580 4.570 0.001 0.000 0.283 67 c C 0.378 174.528 174.090 0.100 0.000 1.424 67 c CA 0.827 57.207 56.329 0.085 0.000 1.782 67 c CB -1.229 41.291 42.510 0.016 0.000 1.833 67 c HN 0.609 nan 8.230 nan 0.000 0.532 68 D N -2.093 118.400 120.400 0.156 0.000 2.764 68 D HA 0.224 4.865 4.640 0.001 0.000 0.293 68 D C -0.963 175.490 176.300 0.255 0.000 1.287 68 D CA -0.375 53.723 54.000 0.163 0.000 0.768 68 D CB 1.291 42.151 40.800 0.100 0.000 1.288 68 D HN 0.065 nan 8.370 nan 0.000 0.426 69 V N 1.329 121.389 119.914 0.243 0.000 2.814 69 V HA 0.358 4.478 4.120 0.001 0.000 0.307 69 V C 1.564 177.826 176.094 0.280 0.000 1.089 69 V CA 1.623 64.079 62.300 0.259 0.000 1.212 69 V CB 0.987 32.902 31.823 0.153 0.000 0.912 69 V HN 0.712 nan 8.190 nan 0.000 0.497 70 G N 5.281 114.336 108.800 0.426 0.000 2.484 70 G HA2 -0.077 3.884 3.960 0.001 0.000 0.218 70 G HA3 -0.077 3.884 3.960 0.001 0.000 0.218 70 G C 0.228 175.088 174.900 -0.067 0.000 1.130 70 G CA 0.234 45.370 45.100 0.060 0.000 0.784 70 G HN 0.701 nan 8.290 nan 0.000 0.543 71 Y N 0.364 120.794 120.300 0.217 0.000 2.307 71 Y HA 0.288 4.839 4.550 0.002 0.000 0.324 71 Y C 1.483 177.325 175.900 -0.097 0.000 1.238 71 Y CA -1.190 56.926 58.100 0.027 0.000 1.280 71 Y CB 0.604 39.069 38.460 0.009 0.000 1.248 71 Y HN -0.126 nan 8.280 nan 0.000 0.508 72 N N 0.988 119.643 118.700 -0.075 0.000 2.171 72 N HA -0.053 4.688 4.740 0.001 0.000 0.184 72 N C -0.693 174.332 175.510 -0.809 0.000 1.021 72 N CA 1.311 54.130 53.050 -0.386 0.000 0.854 72 N CB 0.080 38.374 38.487 -0.321 0.000 0.994 72 N HN 0.401 nan 8.380 nan 0.000 0.426 73 F N -0.445 119.430 119.950 -0.126 0.000 2.631 73 F HA 0.481 5.009 4.527 0.002 0.000 0.308 73 F C -0.798 174.917 175.800 -0.142 0.000 1.097 73 F CA -0.950 56.952 58.000 -0.164 0.000 0.952 73 F CB 1.368 40.189 39.000 -0.298 0.000 1.307 73 F HN -0.324 nan 8.300 nan 0.000 0.450 74 L N 3.383 124.633 121.223 0.044 0.000 2.354 74 L HA 0.621 4.962 4.340 0.001 0.000 0.269 74 L C -0.978 175.826 176.870 -0.109 0.000 1.005 74 L CA -0.556 54.224 54.840 -0.100 0.000 0.819 74 L CB 1.829 43.797 42.059 -0.152 0.000 1.311 74 L HN 0.309 nan 8.230 nan 0.000 0.423 75 I N 1.341 121.759 120.570 -0.254 0.000 2.404 75 I HA 0.546 4.717 4.170 0.001 0.000 0.293 75 I C 0.564 176.611 176.117 -0.118 0.000 0.992 75 I CA -0.318 60.801 61.300 -0.302 0.000 1.149 75 I CB 1.385 38.876 38.000 -0.849 0.000 1.315 75 I HN 0.651 nan 8.210 nan 0.000 0.446 76 G N 3.720 112.533 108.800 0.021 0.000 2.412 76 G HA2 0.382 4.343 3.960 0.001 0.000 0.318 76 G HA3 0.382 4.343 3.960 0.001 0.000 0.318 76 G C 0.308 175.270 174.900 0.102 0.000 1.146 76 G CA -0.335 44.805 45.100 0.068 0.000 0.882 76 G HN 0.713 nan 8.290 nan 0.000 0.501 77 E N 0.248 120.533 120.200 0.141 0.000 2.511 77 E HA -0.087 4.264 4.350 0.001 0.000 0.196 77 E C 1.187 177.854 176.600 0.113 0.000 1.066 77 E CA 0.454 56.944 56.400 0.149 0.000 0.871 77 E CB 0.334 30.140 29.700 0.177 0.000 0.863 77 E HN 0.676 nan 8.360 nan 0.000 0.520 78 D N -0.227 120.241 120.400 0.112 0.000 2.371 78 D HA -0.072 4.569 4.640 0.001 0.000 0.221 78 D C 1.361 177.712 176.300 0.086 0.000 0.986 78 D CA 0.891 54.954 54.000 0.106 0.000 0.899 78 D CB -0.124 40.757 40.800 0.135 0.000 0.902 78 D HN 0.182 nan 8.370 nan 0.000 0.530 79 G N -0.086 108.761 108.800 0.078 0.000 2.159 79 G HA2 -0.242 3.719 3.960 0.001 0.000 0.256 79 G HA3 -0.242 3.719 3.960 0.001 0.000 0.256 79 G C 0.039 174.951 174.900 0.020 0.000 0.977 79 G CA 0.452 45.580 45.100 0.045 0.000 0.652 79 G HN 0.426 nan 8.290 nan 0.000 0.531 80 L N -0.140 121.109 121.223 0.043 0.000 2.322 80 L HA 0.770 5.110 4.340 0.001 0.000 0.269 80 L C 0.378 177.230 176.870 -0.030 0.000 1.012 80 L CA -1.438 53.389 54.840 -0.021 0.000 0.815 80 L CB 2.029 44.054 42.059 -0.057 0.000 1.295 80 L HN -0.094 nan 8.230 nan 0.000 0.438 81 V N 1.083 120.910 119.914 -0.145 0.000 2.435 81 V HA 0.333 4.454 4.120 0.001 0.000 0.290 81 V C -0.944 175.021 176.094 -0.214 0.000 1.030 81 V CA -0.508 61.722 62.300 -0.116 0.000 0.881 81 V CB 1.394 33.123 31.823 -0.156 0.000 0.983 81 V HN 0.394 nan 8.190 nan 0.000 0.445 82 Y N 2.084 122.351 120.300 -0.054 0.000 2.331 82 Y HA 0.345 4.896 4.550 0.001 0.000 0.338 82 Y C 0.615 176.561 175.900 0.077 0.000 0.992 82 Y CA -0.398 57.663 58.100 -0.065 0.000 1.121 82 Y CB 1.322 39.556 38.460 -0.376 0.000 1.184 82 Y HN 0.636 nan 8.280 nan 0.000 0.469 83 E N 2.445 122.827 120.200 0.303 0.000 2.324 83 E HA 0.275 4.626 4.350 0.001 0.000 0.271 83 E C 0.056 176.818 176.600 0.270 0.000 1.028 83 E CA 0.054 56.610 56.400 0.260 0.000 0.890 83 E CB 0.667 30.510 29.700 0.240 0.000 1.004 83 E HN 0.949 nan 8.360 nan 0.000 0.431 84 G N 3.821 112.568 108.800 -0.088 0.000 3.441 84 G HA2 0.054 4.015 3.960 0.001 0.000 0.195 84 G HA3 0.054 4.015 3.960 0.001 0.000 0.195 84 G C 0.599 175.442 174.900 -0.094 0.000 1.633 84 G CA -0.389 44.720 45.100 0.015 0.000 0.895 84 G HN 0.567 nan 8.290 nan 0.000 0.654 85 R N 0.401 120.810 120.500 -0.152 0.000 2.316 85 R HA 0.226 4.567 4.340 0.001 0.000 0.202 85 R C 1.375 177.527 176.300 -0.246 0.000 1.029 85 R CA 0.620 56.644 56.100 -0.125 0.000 1.018 85 R CB -0.402 29.858 30.300 -0.066 0.000 0.888 85 R HN 0.810 nan 8.270 nan 0.000 0.471 86 G N 0.314 108.758 108.800 -0.594 0.000 2.693 86 G HA2 -0.299 3.662 3.960 0.001 0.000 0.226 86 G HA3 -0.299 3.662 3.960 0.001 0.000 0.226 86 G C 0.080 174.719 174.900 -0.436 0.000 1.354 86 G CA -0.070 44.569 45.100 -0.769 0.000 0.873 86 G HN 0.429 nan 8.290 nan 0.000 0.562 87 W N 0.104 121.436 121.300 0.052 0.000 2.519 87 W HA 0.119 4.780 4.660 0.002 0.000 0.266 87 W C 2.393 178.953 176.519 0.070 0.000 1.253 87 W CA 0.882 58.316 57.345 0.147 0.000 1.274 87 W CB -0.024 29.539 29.460 0.172 0.000 1.114 87 W HN 0.557 nan 8.180 nan 0.000 0.596 88 N N -0.867 117.978 118.700 0.242 0.000 2.250 88 N HA 0.073 4.814 4.740 0.001 0.000 0.190 88 N C -0.028 175.538 175.510 0.093 0.000 1.116 88 N CA 0.001 53.146 53.050 0.158 0.000 0.881 88 N CB 0.498 39.062 38.487 0.129 0.000 1.006 88 N HN -0.187 nan 8.380 nan 0.000 0.491 89 I N 1.475 122.080 120.570 0.059 0.000 2.441 89 I HA 0.175 4.346 4.170 0.001 0.000 0.295 89 I C 0.271 176.408 176.117 0.033 0.000 0.994 89 I CA -1.088 60.229 61.300 0.029 0.000 1.144 89 I CB 1.521 39.522 38.000 0.002 0.000 1.314 89 I HN 0.012 nan 8.210 nan 0.000 0.445 90 K N 3.736 124.151 120.400 0.026 0.000 2.451 90 K HA 0.270 4.591 4.320 0.001 0.000 0.280 90 K C 0.394 176.999 176.600 0.008 0.000 1.020 90 K CA 0.030 56.334 56.287 0.028 0.000 1.008 90 K CB 0.596 33.093 32.500 -0.005 0.000 0.917 90 K HN 0.890 nan 8.250 nan 0.000 0.478 91 G N 1.698 110.544 108.800 0.077 0.000 2.557 91 G HA2 0.529 4.489 3.960 0.001 0.000 0.292 91 G HA3 0.529 4.489 3.960 0.001 0.000 0.292 91 G C -1.005 173.849 174.900 -0.076 0.000 1.237 91 G CA -0.537 44.632 45.100 0.115 0.000 0.978 91 G HN 0.688 nan 8.290 nan 0.000 0.498 92 A N -0.232 122.506 122.820 -0.137 0.000 3.030 92 A HA 0.590 4.911 4.320 0.001 0.000 0.335 92 A C 0.004 177.450 177.584 -0.230 0.000 1.089 92 A CA -0.326 51.451 52.037 -0.432 0.000 0.807 92 A CB -0.150 18.242 19.000 -1.012 0.000 1.099 92 A HN 0.980 nan 8.150 nan 0.000 0.474 93 H N -2.437 116.581 119.070 -0.086 0.000 3.535 93 H HA 0.610 5.167 4.556 0.001 0.000 0.260 93 H C 0.528 175.855 175.328 -0.002 0.000 1.173 93 H CA 0.611 56.654 56.048 -0.009 0.000 1.168 93 H CB 0.703 30.519 29.762 0.090 0.000 1.568 93 H HN 0.502 nan 8.280 nan 0.000 0.602 94 A N 0.847 123.488 122.820 -0.298 0.000 2.543 94 A HA 0.666 4.987 4.320 0.001 0.000 0.279 94 A C 0.913 178.545 177.584 0.079 0.000 0.917 94 A CA 0.082 52.117 52.037 -0.003 0.000 1.036 94 A CB -0.380 18.651 19.000 0.052 0.000 1.227 94 A HN 0.989 nan 8.150 nan 0.000 0.503 95 G N 0.566 109.372 108.800 0.011 0.000 2.781 95 G HA2 -0.101 3.859 3.960 0.001 0.000 0.683 95 G HA3 -0.101 3.859 3.960 0.001 0.000 0.683 95 G C -1.415 173.485 174.900 -0.001 0.000 1.390 95 G CA -0.189 44.935 45.100 0.040 0.000 0.850 95 G HN 0.205 nan 8.290 nan 0.000 0.557 96 P HA -0.028 nan 4.420 nan 0.000 0.223 96 P C 1.582 178.841 177.300 -0.069 0.000 1.151 96 P CA 1.994 65.063 63.100 -0.052 0.000 0.787 96 P CB 0.050 31.724 31.700 -0.043 0.000 0.788 97 T N -1.601 112.915 114.554 -0.063 0.000 2.809 97 T HA -0.055 4.296 4.350 0.001 0.000 0.260 97 T C 1.372 175.851 174.700 -0.367 0.000 1.039 97 T CA 1.197 63.163 62.100 -0.224 0.000 1.141 97 T CB -0.635 68.075 68.868 -0.263 0.000 0.869 97 T HN 0.174 nan 8.240 nan 0.000 0.437 98 W N 1.736 122.996 121.300 -0.068 0.000 2.576 98 W HA 0.190 4.850 4.660 0.001 0.000 0.275 98 W C 2.234 178.716 176.519 -0.062 0.000 1.241 98 W CA -0.421 56.886 57.345 -0.062 0.000 1.328 98 W CB -0.398 29.031 29.460 -0.051 0.000 1.092 98 W HN 0.122 nan 8.180 nan 0.000 0.586 99 N N 0.962 119.676 118.700 0.024 0.000 2.036 99 N HA -0.172 4.569 4.740 0.001 0.000 0.195 99 N C -0.855 174.671 175.510 0.026 0.000 1.037 99 N CA 1.860 54.853 53.050 -0.096 0.000 0.855 99 N CB -2.122 36.247 38.487 -0.197 0.000 1.033 99 N HN 0.113 nan 8.380 nan 0.000 0.423 100 P HA 0.007 nan 4.420 nan 0.000 0.237 100 P C 0.921 178.264 177.300 0.072 0.000 1.178 100 P CA 0.935 64.047 63.100 0.020 0.000 0.766 100 P CB -0.153 31.534 31.700 -0.022 0.000 0.876 101 I N -4.275 116.369 120.570 0.123 0.000 4.102 101 I HA 0.331 4.501 4.170 0.001 0.000 0.325 101 I C -0.038 176.307 176.117 0.380 0.000 1.471 101 I CA -0.534 60.890 61.300 0.206 0.000 1.133 101 I CB 0.374 38.467 38.000 0.154 0.000 1.184 101 I HN -0.194 nan 8.210 nan 0.000 0.451 102 S N 0.411 116.339 115.700 0.380 0.000 2.638 102 S HA 0.691 5.162 4.470 0.001 0.000 0.274 102 S C -0.994 173.844 174.600 0.397 0.000 1.157 102 S CA -0.777 57.701 58.200 0.464 0.000 0.826 102 S CB 2.390 65.940 63.200 0.583 0.000 1.139 102 S HN 0.056 nan 8.310 nan 0.000 0.474 103 I N 1.680 122.458 120.570 0.346 0.000 2.362 103 I HA 0.475 4.646 4.170 0.001 0.000 0.289 103 I C 0.677 176.836 176.117 0.070 0.000 0.994 103 I CA -0.248 61.194 61.300 0.235 0.000 1.158 103 I CB 0.809 38.989 38.000 0.300 0.000 1.315 103 I HN 1.012 nan 8.210 nan 0.000 0.451 104 G N 7.857 116.463 108.800 -0.324 0.000 2.356 104 G HA2 0.592 4.553 3.960 0.001 0.000 0.312 104 G HA3 0.592 4.553 3.960 0.001 0.000 0.312 104 G C -0.283 174.495 174.900 -0.205 0.000 1.096 104 G CA -0.385 44.294 45.100 -0.701 0.000 0.950 104 G HN 0.632 nan 8.290 nan 0.000 0.428 105 I N 0.417 120.959 120.570 -0.045 0.000 2.404 105 I HA 0.776 4.947 4.170 0.001 0.000 0.293 105 I C -0.453 175.631 176.117 -0.054 0.000 0.992 105 I CA -0.713 60.578 61.300 -0.014 0.000 1.149 105 I CB 2.436 40.445 38.000 0.016 0.000 1.315 105 I HN 0.282 nan 8.210 nan 0.000 0.446 106 S N 5.877 121.448 115.700 -0.215 0.000 2.519 106 S HA 0.600 5.071 4.470 0.001 0.000 0.309 106 S C -0.839 173.679 174.600 -0.136 0.000 1.100 106 S CA -0.511 57.521 58.200 -0.280 0.000 1.059 106 S CB 0.680 63.215 63.200 -1.108 0.000 1.008 106 S HN 0.509 nan 8.310 nan 0.000 0.478 107 F N 3.842 123.762 119.950 -0.049 0.000 2.438 107 F HA 0.344 4.872 4.527 0.001 0.000 0.356 107 F C 0.934 176.833 175.800 0.164 0.000 1.099 107 F CA -0.282 57.738 58.000 0.034 0.000 1.185 107 F CB 0.830 39.791 39.000 -0.065 0.000 1.115 107 F HN 0.361 nan 8.300 nan 0.000 0.526 108 M N 4.103 123.857 119.600 0.256 0.000 2.383 108 M HA 0.403 4.883 4.480 0.001 0.000 0.337 108 M C 0.389 176.852 176.300 0.272 0.000 1.422 108 M CA 0.265 55.663 55.300 0.165 0.000 1.333 108 M CB -0.191 32.411 32.600 0.003 0.000 1.488 108 M HN 0.849 nan 8.290 nan 0.000 0.454 109 G N 1.986 110.895 108.800 0.182 0.000 2.345 109 G HA2 0.013 3.974 3.960 0.001 0.000 0.285 109 G HA3 0.013 3.974 3.960 0.001 0.000 0.285 109 G C -2.059 172.634 174.900 -0.345 0.000 1.297 109 G CA -0.860 44.195 45.100 -0.076 0.000 0.875 109 G HN 0.506 nan 8.290 nan 0.000 0.506 110 N N -0.275 118.039 118.700 -0.643 0.000 2.504 110 N HA 0.439 5.180 4.740 0.001 0.000 0.280 110 N C -1.251 173.956 175.510 -0.506 0.000 1.052 110 N CA -0.465 52.284 53.050 -0.502 0.000 0.887 110 N CB 1.321 39.623 38.487 -0.308 0.000 1.323 110 N HN 0.456 nan 8.380 nan 0.000 0.509 111 Y N 2.814 123.322 120.300 0.345 0.000 2.756 111 Y HA 0.263 4.814 4.550 0.001 0.000 0.300 111 Y C 1.796 177.748 175.900 0.088 0.000 1.113 111 Y CA -0.415 57.774 58.100 0.148 0.000 1.291 111 Y CB 0.385 38.867 38.460 0.036 0.000 1.175 111 Y HN 0.422 nan 8.280 nan 0.000 0.534 112 M N 0.612 120.298 119.600 0.144 0.000 2.132 112 M HA -0.141 4.340 4.480 0.001 0.000 0.263 112 M C 0.715 177.043 176.300 0.047 0.000 1.065 112 M CA 1.666 57.018 55.300 0.088 0.000 1.122 112 M CB -0.549 32.095 32.600 0.074 0.000 1.365 112 M HN 0.557 nan 8.290 nan 0.000 0.411 113 N N -1.192 117.528 118.700 0.033 0.000 2.143 113 N HA 0.116 4.857 4.740 0.001 0.000 0.222 113 N C 0.258 175.781 175.510 0.022 0.000 1.264 113 N CA -0.249 52.813 53.050 0.020 0.000 0.897 113 N CB 0.549 39.040 38.487 0.007 0.000 1.092 113 N HN 0.130 nan 8.380 nan 0.000 0.516 114 R N 1.509 122.032 120.500 0.037 0.000 2.562 114 R HA 0.542 4.882 4.340 0.001 0.000 0.298 114 R C -0.887 175.520 176.300 0.178 0.000 0.961 114 R CA -0.766 55.364 56.100 0.051 0.000 0.881 114 R CB 1.538 31.821 30.300 -0.029 0.000 1.159 114 R HN -0.006 nan 8.270 nan 0.000 0.450 115 V N 1.639 121.630 119.914 0.128 0.000 2.644 115 V HA 0.610 4.731 4.120 0.001 0.000 0.295 115 V C -2.442 173.727 176.094 0.124 0.000 1.053 115 V CA -2.307 60.053 62.300 0.101 0.000 0.987 115 V CB 0.937 32.763 31.823 0.006 0.000 1.006 115 V HN 0.706 nan 8.190 nan 0.000 0.472 116 P HA 0.338 nan 4.420 nan 0.000 0.272 116 P C -2.617 174.700 177.300 0.029 0.000 1.223 116 P CA -1.239 61.818 63.100 -0.073 0.000 0.784 116 P CB -0.217 31.267 31.700 -0.361 0.000 0.923 117 P HA 0.134 nan 4.420 nan 0.000 0.272 117 P C -2.106 175.235 177.300 0.068 0.000 1.230 117 P CA -1.543 61.594 63.100 0.062 0.000 0.788 117 P CB -0.321 31.418 31.700 0.065 0.000 0.949 118 P HA -0.144 nan 4.420 nan 0.000 0.219 118 P C 1.499 178.836 177.300 0.063 0.000 1.146 118 P CA 1.634 64.769 63.100 0.058 0.000 0.808 118 P CB -0.198 31.526 31.700 0.040 0.000 0.779 119 R N -0.729 119.806 120.500 0.058 0.000 2.235 119 R HA 0.107 4.448 4.340 0.001 0.000 0.213 119 R C 1.864 178.202 176.300 0.063 0.000 1.059 119 R CA 1.344 57.473 56.100 0.049 0.000 0.997 119 R CB -1.052 29.273 30.300 0.042 0.000 0.884 119 R HN 0.064 nan 8.270 nan 0.000 0.462 120 A N 1.946 124.828 122.820 0.104 0.000 1.903 120 A HA 0.108 4.429 4.320 0.001 0.000 0.213 120 A C 2.258 179.975 177.584 0.222 0.000 1.185 120 A CA 0.415 52.539 52.037 0.146 0.000 0.628 120 A CB -0.273 18.868 19.000 0.236 0.000 0.830 120 A HN 0.224 nan 8.150 nan 0.000 0.446 121 L N -0.798 120.576 121.223 0.251 0.000 2.083 121 L HA -0.174 4.166 4.340 0.001 0.000 0.209 121 L C 2.844 179.793 176.870 0.130 0.000 1.083 121 L CA 1.316 56.335 54.840 0.298 0.000 0.752 121 L CB -0.496 41.705 42.059 0.236 0.000 0.899 121 L HN 0.352 nan 8.230 nan 0.000 0.433 122 R N -0.120 120.417 120.500 0.061 0.000 2.075 122 R HA -0.103 4.238 4.340 0.001 0.000 0.232 122 R C 2.466 178.747 176.300 -0.031 0.000 1.126 122 R CA 1.218 57.314 56.100 -0.007 0.000 0.963 122 R CB -0.431 29.867 30.300 -0.003 0.000 0.858 122 R HN 0.347 nan 8.270 nan 0.000 0.435 123 A N 1.426 124.234 122.820 -0.020 0.000 1.865 123 A HA -0.167 4.154 4.320 0.001 0.000 0.217 123 A C 2.391 179.912 177.584 -0.105 0.000 1.191 123 A CA 1.894 53.893 52.037 -0.064 0.000 0.623 123 A CB -0.742 18.216 19.000 -0.070 0.000 0.826 123 A HN 0.401 nan 8.150 nan 0.000 0.444 124 A N -1.071 121.698 122.820 -0.086 0.000 1.902 124 A HA -0.209 4.112 4.320 0.001 0.000 0.217 124 A C 2.139 179.659 177.584 -0.107 0.000 1.181 124 A CA 1.735 53.721 52.037 -0.085 0.000 0.623 124 A CB -0.573 18.513 19.000 0.143 0.000 0.818 124 A HN 0.657 nan 8.150 nan 0.000 0.443 125 Q N -1.023 118.678 119.800 -0.165 0.000 2.119 125 Q HA -0.183 4.157 4.340 0.001 0.000 0.201 125 Q C 2.061 177.961 176.000 -0.167 0.000 0.972 125 Q CA 1.480 57.116 55.803 -0.279 0.000 0.847 125 Q CB -0.206 28.297 28.738 -0.393 0.000 0.903 125 Q HN 0.770 nan 8.270 nan 0.000 0.433 126 N N 0.383 119.009 118.700 -0.122 0.000 2.188 126 N HA -0.171 4.570 4.740 0.001 0.000 0.184 126 N C 1.579 177.036 175.510 -0.088 0.000 1.018 126 N CA 0.628 53.622 53.050 -0.093 0.000 0.858 126 N CB -0.068 38.374 38.487 -0.075 0.000 0.989 126 N HN 0.153 nan 8.380 nan 0.000 0.426 127 L N 0.450 121.606 121.223 -0.112 0.000 2.046 127 L HA -0.023 4.317 4.340 0.001 0.000 0.208 127 L C 1.827 178.690 176.870 -0.011 0.000 1.077 127 L CA 1.501 56.273 54.840 -0.113 0.000 0.747 127 L CB -0.520 41.367 42.059 -0.286 0.000 0.896 127 L HN 0.262 nan 8.230 nan 0.000 0.432 128 L N -0.558 120.621 121.223 -0.073 0.000 2.046 128 L HA -0.152 4.188 4.340 0.001 0.000 0.208 128 L C 2.728 179.491 176.870 -0.177 0.000 1.077 128 L CA 1.122 55.882 54.840 -0.133 0.000 0.747 128 L CB -1.134 40.808 42.059 -0.195 0.000 0.896 128 L HN 0.387 nan 8.230 nan 0.000 0.432 129 A N -0.618 122.136 122.820 -0.111 0.000 1.933 129 A HA -0.280 4.041 4.320 0.001 0.000 0.218 129 A C 2.517 180.032 177.584 -0.115 0.000 1.175 129 A CA 1.807 53.792 52.037 -0.087 0.000 0.628 129 A CB -1.235 17.729 19.000 -0.061 0.000 0.814 129 A HN 0.610 nan 8.150 nan 0.000 0.444 130 c N -0.452 118.088 118.600 -0.101 0.000 2.425 130 c HA 0.038 4.609 4.570 0.001 0.000 0.277 130 c C 2.887 176.814 174.090 -0.271 0.000 1.280 130 c CA 1.214 57.477 56.329 -0.109 0.000 1.744 130 c CB -1.589 40.911 42.510 -0.016 0.000 1.989 130 c HN 0.589 nan 8.230 nan 0.000 0.491 131 G N 0.060 108.619 108.800 -0.400 0.000 2.422 131 G HA2 -0.107 3.854 3.960 0.001 0.000 0.218 131 G HA3 -0.107 3.854 3.960 0.001 0.000 0.218 131 G C 1.729 176.256 174.900 -0.623 0.000 1.146 131 G CA 1.274 45.752 45.100 -1.037 0.000 0.769 131 G HN 0.468 nan 8.290 nan 0.000 0.547 132 V N 1.545 121.236 119.914 -0.372 0.000 2.307 132 V HA -0.115 4.005 4.120 0.001 0.000 0.245 132 V C 3.337 179.321 176.094 -0.184 0.000 1.045 132 V CA 1.959 64.130 62.300 -0.215 0.000 1.024 132 V CB -0.851 30.918 31.823 -0.090 0.000 0.651 132 V HN 0.463 nan 8.190 nan 0.000 0.449 133 A N -0.383 122.334 122.820 -0.173 0.000 1.940 133 A HA -0.180 4.140 4.320 0.001 0.000 0.219 133 A C 2.144 179.634 177.584 -0.157 0.000 1.176 133 A CA 1.828 53.786 52.037 -0.131 0.000 0.631 133 A CB -0.545 18.391 19.000 -0.108 0.000 0.814 133 A HN 0.526 nan 8.150 nan 0.000 0.446 134 L N -1.509 119.568 121.223 -0.243 0.000 2.492 134 L HA 0.125 4.466 4.340 0.001 0.000 0.223 134 L C 1.810 178.537 176.870 -0.238 0.000 1.132 134 L CA 0.556 55.242 54.840 -0.256 0.000 0.850 134 L CB -0.280 41.540 42.059 -0.397 0.000 0.966 134 L HN 0.622 nan 8.230 nan 0.000 0.454 135 G N -0.418 108.244 108.800 -0.230 0.000 2.162 135 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 135 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 135 G C 1.037 175.807 174.900 -0.216 0.000 0.976 135 G CA 0.556 45.549 45.100 -0.178 0.000 0.655 135 G HN 0.447 nan 8.290 nan 0.000 0.533 136 A N -0.878 121.709 122.820 -0.388 0.000 1.968 136 A HA 0.598 4.919 4.320 0.001 0.000 0.217 136 A C 1.235 178.666 177.584 -0.255 0.000 1.169 136 A CA 1.220 53.021 52.037 -0.394 0.000 0.638 136 A CB 0.085 18.527 19.000 -0.929 0.000 0.812 136 A HN 0.716 nan 8.150 nan 0.000 0.446 137 L N -0.356 120.681 121.223 -0.311 0.000 2.333 137 L HA 0.417 4.758 4.340 0.001 0.000 0.269 137 L C -0.009 176.810 176.870 -0.085 0.000 1.010 137 L CA -1.015 53.717 54.840 -0.180 0.000 0.818 137 L CB 1.663 43.520 42.059 -0.336 0.000 1.306 137 L HN 0.199 nan 8.230 nan 0.000 0.430 138 R N 0.182 120.689 120.500 0.012 0.000 2.594 138 R HA 0.062 4.403 4.340 0.001 0.000 0.272 138 R C 1.269 177.644 176.300 0.126 0.000 1.074 138 R CA 0.168 56.295 56.100 0.045 0.000 1.105 138 R CB 0.823 31.146 30.300 0.039 0.000 1.008 138 R HN 0.816 nan 8.270 nan 0.000 0.472 139 S N 1.197 116.949 115.700 0.087 0.000 2.419 139 S HA -0.171 4.299 4.470 0.001 0.000 0.235 139 S C 0.998 175.706 174.600 0.179 0.000 1.019 139 S CA 1.327 59.600 58.200 0.123 0.000 0.982 139 S CB -0.241 63.000 63.200 0.068 0.000 0.789 139 S HN 0.790 nan 8.310 nan 0.000 0.490 140 N N 0.964 119.740 118.700 0.127 0.000 2.453 140 N HA 0.103 4.843 4.740 0.001 0.000 0.270 140 N C -0.164 175.395 175.510 0.082 0.000 1.195 140 N CA -0.971 52.137 53.050 0.097 0.000 0.902 140 N CB -1.128 37.377 38.487 0.030 0.000 1.186 140 N HN 0.676 nan 8.380 nan 0.000 0.510 141 Y N 0.161 120.515 120.300 0.090 0.000 2.607 141 Y HA 0.282 4.833 4.550 0.002 0.000 0.348 141 Y C -0.220 175.777 175.900 0.161 0.000 1.261 141 Y CA -0.692 57.425 58.100 0.028 0.000 1.480 141 Y CB 0.451 38.890 38.460 -0.035 0.000 1.358 141 Y HN 0.064 nan 8.280 nan 0.000 0.630 142 E N 2.057 122.397 120.200 0.234 0.000 2.199 142 E HA 0.544 4.894 4.350 0.001 0.000 0.269 142 E C -1.368 175.496 176.600 0.439 0.000 0.899 142 E CA -1.195 55.355 56.400 0.249 0.000 0.772 142 E CB 2.525 32.391 29.700 0.276 0.000 1.155 142 E HN 0.512 nan 8.360 nan 0.000 0.408 143 V N 3.565 123.692 119.914 0.356 0.000 2.439 143 V HA 0.313 4.434 4.120 0.001 0.000 0.282 143 V C -0.041 176.123 176.094 0.116 0.000 1.039 143 V CA -0.568 61.963 62.300 0.386 0.000 0.913 143 V CB 1.123 33.281 31.823 0.559 0.000 0.983 143 V HN 0.541 nan 8.190 nan 0.000 0.460 144 K N 2.658 123.120 120.400 0.105 0.000 2.375 144 K HA 0.566 4.887 4.320 0.001 0.000 0.249 144 K C 0.100 176.779 176.600 0.131 0.000 0.942 144 K CA -0.508 55.755 56.287 -0.041 0.000 0.806 144 K CB 2.469 34.821 32.500 -0.247 0.000 1.227 144 K HN 0.811 nan 8.250 nan 0.000 0.430 145 G N -0.087 108.874 108.800 0.268 0.000 2.503 145 G HA2 0.021 3.982 3.960 0.001 0.000 0.257 145 G HA3 0.021 3.982 3.960 0.001 0.000 0.257 145 G C 0.725 175.746 174.900 0.202 0.000 1.214 145 G CA -0.090 45.204 45.100 0.324 0.000 0.839 145 G HN 0.858 nan 8.290 nan 0.000 0.559 146 H N 1.216 120.321 119.070 0.059 0.000 2.352 146 H HA -0.170 4.387 4.556 0.001 0.000 0.299 146 H C 2.599 177.897 175.328 -0.049 0.000 1.097 146 H CA 1.559 57.617 56.048 0.017 0.000 1.311 146 H CB 0.286 30.089 29.762 0.067 0.000 1.377 146 H HN 0.616 nan 8.280 nan 0.000 0.504 147 R N 0.267 120.743 120.500 -0.040 0.000 2.285 147 R HA -0.076 4.265 4.340 0.001 0.000 0.213 147 R C 0.885 177.108 176.300 -0.129 0.000 1.068 147 R CA 1.491 57.476 56.100 -0.192 0.000 1.004 147 R CB 0.018 30.111 30.300 -0.344 0.000 0.873 147 R HN 0.347 nan 8.270 nan 0.000 0.467 148 D N 1.013 121.389 120.400 -0.041 0.000 2.277 148 D HA -0.064 4.577 4.640 0.001 0.000 0.208 148 D C 1.748 177.966 176.300 -0.136 0.000 0.962 148 D CA 1.393 55.370 54.000 -0.038 0.000 0.865 148 D CB 0.648 41.458 40.800 0.017 0.000 0.939 148 D HN 0.376 nan 8.370 nan 0.000 0.510 149 V N -3.588 116.207 119.914 -0.199 0.000 3.548 149 V HA 0.265 4.386 4.120 0.001 0.000 0.279 149 V C 0.260 176.314 176.094 -0.067 0.000 1.446 149 V CA -0.111 62.011 62.300 -0.296 0.000 1.023 149 V CB 0.862 32.083 31.823 -1.003 0.000 0.820 149 V HN -0.186 nan 8.190 nan 0.000 0.438 150 Q N 1.227 121.005 119.800 -0.037 0.000 2.456 150 Q HA 0.513 4.854 4.340 0.001 0.000 0.283 150 Q C -3.119 172.818 176.000 -0.105 0.000 1.084 150 Q CA -1.706 54.085 55.803 -0.020 0.000 0.801 150 Q CB 2.582 31.337 28.738 0.028 0.000 1.434 150 Q HN 0.179 nan 8.270 nan 0.000 0.419 151 P HA 0.197 nan 4.420 nan 0.000 0.284 151 P C -0.650 176.571 177.300 -0.132 0.000 1.343 151 P CA 0.101 63.147 63.100 -0.089 0.000 0.826 151 P CB 0.681 32.357 31.700 -0.041 0.000 0.956 152 T N 2.069 116.513 114.554 -0.184 0.000 2.827 152 T HA 0.242 4.592 4.350 0.001 0.000 0.328 152 T C 0.628 175.222 174.700 -0.176 0.000 1.598 152 T CA -0.570 61.415 62.100 -0.192 0.000 1.043 152 T CB 0.612 69.248 68.868 -0.387 0.000 1.447 152 T HN 0.066 nan 8.240 nan 0.000 0.491 153 L N 1.509 122.672 121.223 -0.099 0.000 2.418 153 L HA 0.242 4.582 4.340 0.001 0.000 0.218 153 L C 1.622 178.394 176.870 -0.163 0.000 1.125 153 L CA 0.165 54.943 54.840 -0.103 0.000 0.835 153 L CB -0.079 41.973 42.059 -0.011 0.000 0.953 153 L HN 0.622 nan 8.230 nan 0.000 0.454 154 S N 1.379 117.017 115.700 -0.103 0.000 2.573 154 S HA 0.015 4.485 4.470 0.001 0.000 0.297 154 S C -1.601 172.880 174.600 -0.198 0.000 1.280 154 S CA -0.839 57.240 58.200 -0.201 0.000 1.061 154 S CB 0.541 63.893 63.200 0.254 0.000 0.812 154 S HN 0.063 nan 8.310 nan 0.000 0.500 155 P HA 0.286 nan 4.420 nan 0.000 0.259 155 P C 0.204 177.046 177.300 -0.764 0.000 1.530 155 P CA 0.121 62.931 63.100 -0.484 0.000 1.022 155 P CB -0.513 31.109 31.700 -0.131 0.000 1.514 156 G N 1.066 109.490 108.800 -0.627 0.000 2.911 156 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 156 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 156 G C 0.027 174.880 174.900 -0.077 0.000 1.136 156 G CA -0.563 44.407 45.100 -0.216 0.000 0.764 156 G HN -0.052 nan 8.290 nan 0.000 0.626 157 D N 0.737 121.120 120.400 -0.028 0.000 2.104 157 D HA -0.108 4.533 4.640 0.001 0.000 0.194 157 D C 2.602 178.912 176.300 0.015 0.000 0.994 157 D CA 1.279 55.276 54.000 -0.006 0.000 0.830 157 D CB 0.080 40.876 40.800 -0.007 0.000 0.959 157 D HN 0.408 nan 8.370 nan 0.000 0.452 158 R N 0.148 120.656 120.500 0.013 0.000 2.073 158 R HA -0.072 4.268 4.340 0.001 0.000 0.234 158 R C 2.258 178.506 176.300 -0.087 0.000 1.134 158 R CA 0.375 56.468 56.100 -0.012 0.000 0.952 158 R CB -1.165 29.157 30.300 0.037 0.000 0.850 158 R HN 0.252 nan 8.270 nan 0.000 0.433 159 L N 0.076 121.230 121.223 -0.114 0.000 2.093 159 L HA -0.122 4.219 4.340 0.001 0.000 0.208 159 L C 2.149 178.827 176.870 -0.319 0.000 1.085 159 L CA 1.536 56.184 54.840 -0.321 0.000 0.755 159 L CB -0.899 40.883 42.059 -0.461 0.000 0.904 159 L HN 0.111 nan 8.230 nan 0.000 0.435 160 Y N 0.695 120.806 120.300 -0.314 0.000 2.181 160 Y HA -0.271 4.280 4.550 0.001 0.000 0.288 160 Y C 2.646 178.328 175.900 -0.363 0.000 1.146 160 Y CA 2.245 60.155 58.100 -0.317 0.000 1.164 160 Y CB -0.190 38.140 38.460 -0.217 0.000 0.982 160 Y HN 0.462 nan 8.280 nan 0.000 0.515 161 E N 0.011 120.075 120.200 -0.226 0.000 2.118 161 E HA -0.230 4.121 4.350 0.001 0.000 0.195 161 E C 2.101 178.465 176.600 -0.394 0.000 0.992 161 E CA 1.755 57.983 56.400 -0.286 0.000 0.804 161 E CB -0.321 29.299 29.700 -0.133 0.000 0.741 161 E HN 0.631 nan 8.360 nan 0.000 0.458 162 I N 1.492 121.825 120.570 -0.396 0.000 2.202 162 I HA -0.244 3.926 4.170 0.001 0.000 0.242 162 I C 2.613 178.255 176.117 -0.792 0.000 1.091 162 I CA 0.988 62.034 61.300 -0.424 0.000 1.368 162 I CB -0.380 37.428 38.000 -0.320 0.000 1.058 162 I HN 0.295 nan 8.210 nan 0.000 0.410 163 I N -1.057 118.838 120.570 -1.125 0.000 2.567 163 I HA -0.257 3.914 4.170 0.001 0.000 0.257 163 I C 2.107 177.541 176.117 -1.138 0.000 1.184 163 I CA 1.403 61.740 61.300 -1.605 0.000 1.451 163 I CB -0.585 36.651 38.000 -1.272 0.000 1.089 163 I HN 0.312 nan 8.210 nan 0.000 0.441 164 Q N 1.269 120.350 119.800 -1.198 0.000 2.364 164 Q HA -0.118 4.223 4.340 0.001 0.000 0.207 164 Q C 2.038 177.683 176.000 -0.592 0.000 0.970 164 Q CA 1.981 56.967 55.803 -1.363 0.000 0.888 164 Q CB -0.069 28.012 28.738 -1.094 0.000 0.951 164 Q HN 0.802 nan 8.270 nan 0.000 0.469 165 T N -3.412 110.929 114.554 -0.354 0.000 3.081 165 T HA -0.003 4.348 4.350 0.001 0.000 0.250 165 T C 0.183 174.989 174.700 0.176 0.000 1.100 165 T CA -0.499 61.562 62.100 -0.065 0.000 1.038 165 T CB 0.022 68.883 68.868 -0.012 0.000 0.962 165 T HN 0.062 nan 8.240 nan 0.000 0.516 166 W N 2.423 123.690 121.300 -0.056 0.000 2.170 166 W HA 0.470 5.131 4.660 0.001 0.000 0.342 166 W C 1.973 178.526 176.519 0.056 0.000 1.294 166 W CA -1.280 56.089 57.345 0.041 0.000 1.246 166 W CB 0.457 29.983 29.460 0.109 0.000 1.156 166 W HN 0.154 nan 8.180 nan 0.000 0.572 167 S N 1.312 117.147 115.700 0.225 0.000 2.374 167 S HA -0.266 4.205 4.470 0.001 0.000 0.227 167 S C 1.338 175.851 174.600 -0.145 0.000 1.037 167 S CA 1.871 60.075 58.200 0.006 0.000 1.024 167 S CB -0.289 62.875 63.200 -0.061 0.000 0.861 167 S HN 0.522 nan 8.310 nan 0.000 0.456 168 H N -1.345 117.745 119.070 0.033 0.000 2.539 168 H HA 0.289 4.846 4.556 0.001 0.000 0.269 168 H C -0.148 175.219 175.328 0.064 0.000 0.980 168 H CA -0.040 55.938 56.048 -0.116 0.000 1.152 168 H CB -0.173 29.236 29.762 -0.589 0.000 1.407 168 H HN 0.491 nan 8.280 nan 0.000 0.564 169 Y N 1.755 122.151 120.300 0.160 0.000 2.511 169 Y HA 0.205 4.755 4.550 0.001 0.000 0.332 169 Y C 0.166 176.101 175.900 0.059 0.000 1.177 169 Y CA -0.196 57.972 58.100 0.114 0.000 1.422 169 Y CB 0.290 38.772 38.460 0.037 0.000 1.271 169 Y HN 0.031 nan 8.280 nan 0.000 0.550 170 R N 4.631 124.733 120.500 -0.664 0.000 2.518 170 R HA 0.618 4.958 4.340 0.001 0.000 0.287 170 R C -1.187 174.757 176.300 -0.594 0.000 1.135 170 R CA -0.290 55.566 56.100 -0.407 0.000 0.967 170 R CB 0.735 30.975 30.300 -0.101 0.000 1.212 170 R HN 0.849 nan 8.270 nan 0.000 0.422 171 A N 0.000 122.554 122.820 -0.443 0.000 2.254 171 A HA 0.000 4.321 4.320 0.001 0.000 0.244 171 A CA 0.000 51.907 52.037 -0.217 0.000 0.836 171 A CB 0.000 19.044 19.000 0.074 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486