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 2z9n_1_A 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 0.000 176.590 176.600 -0.016 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 D N 1.805 122.191 120.400 -0.024 0.000 2.551 2 D HA 0.238 4.877 4.640 -0.001 0.000 0.294 2 D C -2.500 173.774 176.300 -0.043 0.000 1.201 2 D CA -1.431 52.550 54.000 -0.031 0.000 0.941 2 D CB 1.151 41.930 40.800 -0.034 0.000 0.995 2 D HN -0.030 nan 8.370 nan 0.000 0.502 3 P HA 0.298 nan 4.420 nan 0.000 0.221 3 P C -2.405 174.872 177.300 -0.039 0.000 1.854 3 P CA -1.119 61.956 63.100 -0.041 0.000 0.985 3 P CB 0.314 31.999 31.700 -0.026 0.000 1.711 4 P HA 0.103 nan 4.420 nan 0.000 0.254 4 P C 0.586 177.864 177.300 -0.037 0.000 1.467 4 P CA 0.654 63.732 63.100 -0.037 0.000 1.281 4 P CB -0.519 31.159 31.700 -0.037 0.000 1.754 5 A N 1.744 124.547 122.820 -0.029 0.000 2.816 5 A HA -0.338 3.982 4.320 -0.001 0.000 0.270 5 A C 1.845 179.411 177.584 -0.029 0.000 1.413 5 A CA 0.827 52.849 52.037 -0.025 0.000 0.866 5 A CB -2.412 16.573 19.000 -0.025 0.000 1.032 5 A HN 0.633 nan 8.150 nan 0.000 0.642 6 c N -1.502 117.078 118.600 -0.034 0.000 2.360 6 c HA 0.165 4.735 4.570 -0.001 0.000 0.231 6 c C 1.957 176.033 174.090 -0.022 0.000 1.090 6 c CA 2.362 58.671 56.329 -0.033 0.000 1.752 6 c CB -0.981 41.524 42.510 -0.008 0.000 1.273 6 c HN 2.827 nan 8.230 nan 0.000 0.333 7 G N -1.317 107.483 108.800 -0.001 0.000 2.328 7 G HA2 0.488 4.447 3.960 -0.001 0.000 0.295 7 G HA3 0.488 4.447 3.960 -0.001 0.000 0.295 7 G C -1.011 173.894 174.900 0.008 0.000 1.413 7 G CA 0.337 45.432 45.100 -0.008 0.000 0.817 7 G HN 1.714 nan 8.290 nan 0.000 0.546 8 S N -0.537 115.157 115.700 -0.010 0.000 2.442 8 S HA 0.800 5.269 4.470 -0.001 0.000 0.297 8 S C -0.339 174.249 174.600 -0.021 0.000 1.131 8 S CA -0.617 57.579 58.200 -0.006 0.000 1.092 8 S CB 1.290 64.480 63.200 -0.017 0.000 0.998 8 S HN 0.644 nan 8.310 nan 0.000 0.478 9 I N 2.535 123.111 120.570 0.011 0.000 2.509 9 I HA 0.321 4.491 4.170 -0.001 0.000 0.293 9 I C -0.693 175.422 176.117 -0.004 0.000 1.020 9 I CA -1.297 60.011 61.300 0.013 0.000 1.088 9 I CB 2.273 40.351 38.000 0.131 0.000 1.267 9 I HN 0.410 nan 8.210 nan 0.000 0.430 10 V N 7.955 127.812 119.914 -0.094 0.000 2.405 10 V HA 0.161 4.280 4.120 -0.001 0.000 0.264 10 V C -1.843 174.337 176.094 0.143 0.000 1.048 10 V CA -1.362 60.899 62.300 -0.065 0.000 0.966 10 V CB 0.200 31.806 31.823 -0.363 0.000 1.015 10 V HN 0.558 nan 8.190 nan 0.000 0.477 11 P HA 0.141 nan 4.420 nan 0.000 0.269 11 P C 0.466 177.836 177.300 0.117 0.000 1.209 11 P CA -0.254 62.925 63.100 0.131 0.000 0.776 11 P CB 0.945 32.682 31.700 0.061 0.000 0.876 12 R N 2.502 122.980 120.500 -0.037 0.000 2.117 12 R HA -0.142 4.197 4.340 -0.001 0.000 0.243 12 R C 2.108 178.072 176.300 -0.560 0.000 1.143 12 R CA 1.530 57.262 56.100 -0.612 0.000 0.968 12 R CB -0.622 29.401 30.300 -0.462 0.000 0.863 12 R HN 0.503 nan 8.270 nan 0.000 0.444 13 R N 0.555 120.910 120.500 -0.242 0.000 2.377 13 R HA -0.100 4.240 4.340 -0.001 0.000 0.207 13 R C 1.584 177.828 176.300 -0.092 0.000 1.075 13 R CA 0.823 56.827 56.100 -0.160 0.000 1.035 13 R CB -0.048 30.202 30.300 -0.084 0.000 0.857 13 R HN 0.441 nan 8.270 nan 0.000 0.475 14 E N -0.133 120.036 120.200 -0.052 0.000 2.391 14 E HA -0.017 4.333 4.350 -0.001 0.000 0.206 14 E C 0.904 177.613 176.600 0.180 0.000 0.851 14 E CA -0.111 56.332 56.400 0.071 0.000 1.059 14 E CB 0.298 30.070 29.700 0.120 0.000 1.065 14 E HN 0.493 nan 8.360 nan 0.000 0.512 15 W N 1.503 122.873 121.300 0.116 0.000 3.330 15 W HA 0.346 5.005 4.660 -0.001 0.000 0.348 15 W C -0.670 175.889 176.519 0.067 0.000 1.205 15 W CA -0.357 57.066 57.345 0.130 0.000 1.841 15 W CB -0.352 29.243 29.460 0.225 0.000 1.084 15 W HN -0.112 nan 8.180 nan 0.000 0.665 16 R N 0.942 121.356 120.500 -0.143 0.000 3.127 16 R HA -0.155 4.185 4.340 -0.001 0.000 0.247 16 R C 0.392 176.447 176.300 -0.409 0.000 0.896 16 R CA 0.800 56.765 56.100 -0.225 0.000 0.624 16 R CB -2.162 28.108 30.300 -0.050 0.000 1.154 16 R HN 0.276 nan 8.270 nan 0.000 0.474 17 A N 1.307 123.561 122.820 -0.943 0.000 2.296 17 A HA 0.569 4.888 4.320 -0.001 0.000 0.264 17 A C 0.910 178.257 177.584 -0.395 0.000 1.097 17 A CA -0.500 50.964 52.037 -0.955 0.000 0.811 17 A CB 0.449 18.525 19.000 -1.539 0.000 1.072 17 A HN 0.365 nan 8.150 nan 0.000 0.495 18 L N 0.062 121.163 121.223 -0.204 0.000 2.479 18 L HA 0.451 4.791 4.340 -0.001 0.000 0.248 18 L C 1.084 177.893 176.870 -0.103 0.000 1.205 18 L CA -0.322 54.457 54.840 -0.102 0.000 0.817 18 L CB 0.386 42.429 42.059 -0.027 0.000 1.162 18 L HN 0.771 nan 8.230 nan 0.000 0.486 19 A N 0.829 123.611 122.820 -0.062 0.000 2.450 19 A HA 0.284 4.603 4.320 -0.001 0.000 0.255 19 A C 0.164 177.735 177.584 -0.021 0.000 1.096 19 A CA -0.087 51.921 52.037 -0.049 0.000 0.778 19 A CB 0.440 19.419 19.000 -0.034 0.000 1.031 19 A HN 0.574 nan 8.150 nan 0.000 0.494 20 S N 0.980 116.669 115.700 -0.018 0.000 2.549 20 S HA 0.139 4.608 4.470 -0.001 0.000 0.279 20 S C 0.755 175.362 174.600 0.011 0.000 1.321 20 S CA -0.214 57.991 58.200 0.007 0.000 1.054 20 S CB 0.216 63.420 63.200 0.006 0.000 0.899 20 S HN 0.681 nan 8.310 nan 0.000 0.497 21 E N 1.963 122.177 120.200 0.023 0.000 2.498 21 E HA 0.107 4.457 4.350 -0.001 0.000 0.203 21 E C -0.164 176.447 176.600 0.018 0.000 1.013 21 E CA -0.113 56.298 56.400 0.020 0.000 0.927 21 E CB 0.319 30.036 29.700 0.027 0.000 1.012 21 E HN 0.594 nan 8.360 nan 0.000 0.482 22 c N 1.208 119.819 118.600 0.018 0.000 2.593 22 c HA 0.299 4.869 4.570 -0.001 0.000 0.409 22 c C 1.322 175.416 174.090 0.007 0.000 1.304 22 c CA -0.290 56.044 56.329 0.009 0.000 2.007 22 c CB -0.178 42.335 42.510 0.005 0.000 2.614 22 c HN 0.350 nan 8.230 nan 0.000 0.585 23 R N 0.224 120.727 120.500 0.004 0.000 2.590 23 R HA 0.168 4.508 4.340 -0.001 0.000 0.410 23 R C -0.041 176.262 176.300 0.006 0.000 1.010 23 R CA -0.024 56.080 56.100 0.007 0.000 1.155 23 R CB 0.290 30.593 30.300 0.006 0.000 1.455 23 R HN 0.776 nan 8.270 nan 0.000 0.567 24 E N 1.095 121.296 120.200 0.001 0.000 2.175 24 E HA 0.278 4.627 4.350 -0.001 0.000 0.278 24 E C -0.545 176.061 176.600 0.011 0.000 0.969 24 E CA -0.492 55.908 56.400 0.000 0.000 0.796 24 E CB 1.087 30.779 29.700 -0.014 0.000 1.104 24 E HN 0.025 nan 8.360 nan 0.000 0.395 25 R N 2.920 123.432 120.500 0.020 0.000 2.720 25 R HA 0.470 4.809 4.340 -0.001 0.000 0.272 25 R C -0.351 175.977 176.300 0.046 0.000 0.991 25 R CA -0.905 55.217 56.100 0.037 0.000 1.010 25 R CB 1.157 31.481 30.300 0.041 0.000 1.141 25 R HN 0.411 nan 8.270 nan 0.000 0.494 26 L N 0.614 121.880 121.223 0.071 0.000 2.334 26 L HA 0.211 4.551 4.340 -0.001 0.000 0.277 26 L C 0.823 177.743 176.870 0.084 0.000 1.075 26 L CA -0.244 54.649 54.840 0.088 0.000 0.804 26 L CB 1.664 43.802 42.059 0.132 0.000 1.174 26 L HN 0.561 nan 8.230 nan 0.000 0.438 27 T N 2.768 117.368 114.554 0.075 0.000 2.832 27 T HA 0.189 4.539 4.350 -0.001 0.000 0.296 27 T C 1.260 176.006 174.700 0.076 0.000 0.968 27 T CA -0.256 61.882 62.100 0.064 0.000 1.107 27 T CB 0.563 69.461 68.868 0.049 0.000 0.916 27 T HN 0.585 nan 8.240 nan 0.000 0.517 28 R N 3.404 123.943 120.500 0.065 0.000 2.325 28 R HA -0.038 4.302 4.340 -0.001 0.000 0.208 28 R C -1.446 174.892 176.300 0.063 0.000 1.043 28 R CA 0.970 57.109 56.100 0.066 0.000 0.829 28 R CB -1.581 28.747 30.300 0.047 0.000 0.763 28 R HN 0.549 nan 8.270 nan 0.000 0.446 29 P HA 0.011 nan 4.420 nan 0.000 0.261 29 P C -0.772 176.574 177.300 0.076 0.000 1.203 29 P CA 0.429 63.556 63.100 0.046 0.000 0.767 29 P CB 0.462 32.177 31.700 0.026 0.000 0.785 30 V N 5.316 125.297 119.914 0.111 0.000 2.583 30 V HA 0.185 4.305 4.120 -0.001 0.000 0.287 30 V C 1.882 178.058 176.094 0.137 0.000 1.051 30 V CA 0.075 62.472 62.300 0.161 0.000 1.010 30 V CB 1.112 33.072 31.823 0.227 0.000 0.988 30 V HN 0.576 nan 8.190 nan 0.000 0.478 31 R N 2.682 123.247 120.500 0.107 0.000 2.225 31 R HA 0.158 4.498 4.340 -0.001 0.000 0.194 31 R C -0.503 175.707 176.300 -0.150 0.000 0.957 31 R CA 0.313 56.357 56.100 -0.094 0.000 1.042 31 R CB 0.375 30.464 30.300 -0.351 0.000 1.004 31 R HN 0.666 nan 8.270 nan 0.000 0.509 32 Y N -0.628 119.856 120.300 0.306 0.000 2.485 32 Y HA 0.486 5.035 4.550 -0.001 0.000 0.345 32 Y C -0.571 175.521 175.900 0.321 0.000 0.998 32 Y CA -1.097 57.217 58.100 0.356 0.000 1.059 32 Y CB 2.301 41.050 38.460 0.481 0.000 1.234 32 Y HN -0.369 nan 8.280 nan 0.000 0.461 33 V N 3.466 123.651 119.914 0.451 0.000 2.483 33 V HA 0.423 4.542 4.120 -0.001 0.000 0.297 33 V C -0.803 175.458 176.094 0.278 0.000 1.027 33 V CA -0.912 61.576 62.300 0.313 0.000 0.855 33 V CB 1.643 33.603 31.823 0.228 0.000 0.995 33 V HN 0.558 nan 8.190 nan 0.000 0.424 34 V N 5.840 125.873 119.914 0.198 0.000 2.394 34 V HA 0.454 4.573 4.120 -0.001 0.000 0.282 34 V C 0.048 176.188 176.094 0.077 0.000 1.031 34 V CA -0.554 61.823 62.300 0.129 0.000 0.881 34 V CB 1.701 33.611 31.823 0.144 0.000 0.982 34 V HN 0.593 nan 8.190 nan 0.000 0.451 35 V N 4.912 124.894 119.914 0.113 0.000 2.472 35 V HA 0.787 4.906 4.120 -0.001 0.000 0.290 35 V C 0.238 176.369 176.094 0.062 0.000 1.037 35 V CA -0.005 62.359 62.300 0.108 0.000 0.908 35 V CB 1.785 33.671 31.823 0.104 0.000 0.985 35 V HN 1.111 nan 8.190 nan 0.000 0.454 36 S N 2.650 118.385 115.700 0.058 0.000 2.625 36 S HA 0.658 5.127 4.470 -0.001 0.000 0.271 36 S C -0.914 173.766 174.600 0.133 0.000 1.161 36 S CA -0.960 57.254 58.200 0.023 0.000 0.820 36 S CB 1.878 65.010 63.200 -0.114 0.000 1.137 36 S HN 0.982 nan 8.310 nan 0.000 0.470 37 H N -1.768 117.388 119.070 0.145 0.000 2.771 37 H HA 0.718 5.273 4.556 -0.001 0.000 0.344 37 H C 0.461 175.860 175.328 0.118 0.000 1.260 37 H CA -0.507 55.652 56.048 0.185 0.000 1.276 37 H CB 1.514 31.465 29.762 0.315 0.000 1.881 37 H HN 0.745 nan 8.280 nan 0.000 0.615 38 T N -3.379 111.295 114.554 0.200 0.000 3.023 38 T HA 0.349 4.698 4.350 -0.001 0.000 0.253 38 T C 1.129 175.803 174.700 -0.044 0.000 1.038 38 T CA 0.023 62.192 62.100 0.115 0.000 0.962 38 T CB -0.146 68.734 68.868 0.021 0.000 1.018 38 T HN 1.035 nan 8.240 nan 0.000 0.521 39 A N 0.166 122.762 122.820 -0.374 0.000 2.640 39 A HA 0.202 4.522 4.320 -0.001 0.000 0.300 39 A C 0.803 178.244 177.584 -0.239 0.000 1.499 39 A CA 0.823 52.582 52.037 -0.463 0.000 0.759 39 A CB -1.829 16.985 19.000 -0.309 0.000 1.048 39 A HN 1.302 nan 8.150 nan 0.000 0.450 40 G N -1.196 107.475 108.800 -0.215 0.000 3.176 40 G HA2 0.673 4.632 3.960 -0.001 0.000 0.272 40 G HA3 0.673 4.632 3.960 -0.001 0.000 0.272 40 G C -0.177 174.616 174.900 -0.177 0.000 1.349 40 G CA 0.193 45.188 45.100 -0.175 0.000 0.953 40 G HN 0.887 nan 8.290 nan 0.000 0.559 41 S N 0.735 116.330 115.700 -0.176 0.000 2.549 41 S HA 0.281 4.750 4.470 -0.001 0.000 0.279 41 S C 0.456 174.948 174.600 -0.180 0.000 1.321 41 S CA -0.600 57.470 58.200 -0.217 0.000 1.054 41 S CB 0.127 63.190 63.200 -0.228 0.000 0.899 41 S HN 0.647 nan 8.310 nan 0.000 0.497 42 H N -0.063 118.926 119.070 -0.135 0.000 2.344 42 H HA 0.675 5.230 4.556 -0.001 0.000 0.333 42 H C 0.030 175.319 175.328 -0.066 0.000 1.607 42 H CA -0.807 55.184 56.048 -0.095 0.000 1.455 42 H CB 0.066 29.778 29.762 -0.085 0.000 1.716 42 H HN 0.759 nan 8.280 nan 0.000 0.646 43 c N -0.903 117.791 118.600 0.156 0.000 3.247 43 c HA 0.258 4.828 4.570 -0.001 0.000 0.375 43 c C -0.814 173.353 174.090 0.129 0.000 1.102 43 c CA -0.632 55.736 56.329 0.065 0.000 1.227 43 c CB 0.917 43.412 42.510 -0.026 0.000 1.586 43 c HN 0.985 nan 8.230 nan 0.000 0.544 44 D N 0.136 120.602 120.400 0.110 0.000 2.720 44 D HA 0.378 5.018 4.640 -0.001 0.000 0.285 44 D C 0.184 176.529 176.300 0.076 0.000 1.359 44 D CA 0.187 54.248 54.000 0.102 0.000 0.818 44 D CB 0.459 41.322 40.800 0.104 0.000 1.108 44 D HN 1.054 nan 8.370 nan 0.000 0.474 45 T N -4.163 110.433 114.554 0.069 0.000 2.933 45 T HA 0.463 4.812 4.350 -0.001 0.000 0.305 45 T C -2.416 172.337 174.700 0.089 0.000 1.092 45 T CA -2.023 60.116 62.100 0.066 0.000 1.008 45 T CB 2.467 71.364 68.868 0.047 0.000 1.102 45 T HN -0.397 nan 8.240 nan 0.000 0.469 46 P HA -0.023 nan 4.420 nan 0.000 0.219 46 P C 1.500 178.890 177.300 0.150 0.000 1.146 46 P CA 1.365 64.558 63.100 0.155 0.000 0.808 46 P CB -0.061 31.704 31.700 0.110 0.000 0.779 47 A N 0.086 122.960 122.820 0.091 0.000 1.832 47 A HA -0.160 4.160 4.320 -0.001 0.000 0.214 47 A C 2.444 180.051 177.584 0.038 0.000 1.204 47 A CA 2.279 54.356 52.037 0.068 0.000 0.606 47 A CB -1.634 17.394 19.000 0.047 0.000 0.849 47 A HN 0.302 nan 8.150 nan 0.000 0.445 48 S N -0.350 115.360 115.700 0.016 0.000 2.365 48 S HA -0.252 4.217 4.470 -0.001 0.000 0.225 48 S C 1.799 176.353 174.600 -0.077 0.000 1.039 48 S CA 1.719 59.905 58.200 -0.023 0.000 1.033 48 S CB -1.527 61.660 63.200 -0.022 0.000 0.887 48 S HN 0.555 nan 8.310 nan 0.000 0.447 49 c N 2.080 120.628 118.600 -0.086 0.000 2.485 49 c HA 0.453 5.023 4.570 -0.001 0.000 0.283 49 c C 2.833 176.584 174.090 -0.565 0.000 1.478 49 c CA 0.126 56.285 56.329 -0.283 0.000 1.741 49 c CB -2.142 40.266 42.510 -0.169 0.000 1.675 49 c HN 0.765 nan 8.230 nan 0.000 0.573 50 A N -0.533 122.166 122.820 -0.202 0.000 2.132 50 A HA -0.058 4.261 4.320 -0.001 0.000 0.213 50 A C 2.096 179.657 177.584 -0.040 0.000 1.154 50 A CA 0.736 52.737 52.037 -0.059 0.000 0.753 50 A CB -0.261 18.844 19.000 0.175 0.000 0.826 50 A HN 0.642 nan 8.150 nan 0.000 0.469 51 Q N -1.378 118.368 119.800 -0.090 0.000 2.178 51 Q HA -0.057 4.282 4.340 -0.001 0.000 0.195 51 Q C 2.022 177.948 176.000 -0.125 0.000 0.960 51 Q CA 0.511 56.283 55.803 -0.052 0.000 0.843 51 Q CB -0.042 28.671 28.738 -0.042 0.000 0.927 51 Q HN 0.421 nan 8.270 nan 0.000 0.487 52 Q N 0.200 119.879 119.800 -0.201 0.000 2.197 52 Q HA -0.187 4.153 4.340 -0.001 0.000 0.207 52 Q C 1.772 177.588 176.000 -0.307 0.000 0.984 52 Q CA 1.521 57.186 55.803 -0.230 0.000 0.869 52 Q CB -0.362 28.234 28.738 -0.238 0.000 0.906 52 Q HN 0.467 nan 8.270 nan 0.000 0.426 53 A N 0.716 123.243 122.820 -0.488 0.000 1.841 53 A HA -0.231 4.088 4.320 -0.001 0.000 0.214 53 A C 2.076 179.456 177.584 -0.341 0.000 1.195 53 A CA 1.549 53.150 52.037 -0.728 0.000 0.611 53 A CB -0.584 17.557 19.000 -1.433 0.000 0.835 53 A HN 0.443 nan 8.150 nan 0.000 0.443 54 Q N -0.076 119.722 119.800 -0.003 0.000 2.077 54 Q HA -0.249 4.091 4.340 -0.001 0.000 0.206 54 Q C 1.972 178.030 176.000 0.096 0.000 0.989 54 Q CA 1.815 57.770 55.803 0.252 0.000 0.853 54 Q CB -0.478 28.396 28.738 0.227 0.000 0.907 54 Q HN 0.791 nan 8.270 nan 0.000 0.418 55 N N -0.065 118.634 118.700 -0.002 0.000 2.061 55 N HA -0.181 4.558 4.740 -0.001 0.000 0.193 55 N C 1.850 177.343 175.510 -0.028 0.000 1.030 55 N CA 1.440 54.475 53.050 -0.026 0.000 0.856 55 N CB -0.070 38.369 38.487 -0.081 0.000 1.023 55 N HN 0.001 nan 8.380 nan 0.000 0.424 56 V N 1.127 120.991 119.914 -0.084 0.000 2.307 56 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 56 V C 2.438 178.435 176.094 -0.160 0.000 1.045 56 V CA 1.534 63.747 62.300 -0.145 0.000 1.024 56 V CB -0.590 31.148 31.823 -0.140 0.000 0.651 56 V HN 0.395 nan 8.190 nan 0.000 0.449 57 Q N 0.570 120.385 119.800 0.025 0.000 2.124 57 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 57 Q C 2.390 178.486 176.000 0.159 0.000 0.977 57 Q CA 2.241 58.151 55.803 0.178 0.000 0.850 57 Q CB -0.099 28.891 28.738 0.419 0.000 0.901 57 Q HN 0.780 nan 8.270 nan 0.000 0.429 58 S N -0.544 115.235 115.700 0.131 0.000 2.387 58 S HA -0.166 4.303 4.470 -0.001 0.000 0.226 58 S C 1.874 176.529 174.600 0.093 0.000 1.026 58 S CA 0.814 59.075 58.200 0.103 0.000 0.972 58 S CB -0.825 62.429 63.200 0.089 0.000 0.814 58 S HN 0.561 nan 8.310 nan 0.000 0.477 59 Y N 2.596 122.872 120.300 -0.040 0.000 2.128 59 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 59 Y C 2.283 178.167 175.900 -0.026 0.000 1.154 59 Y CA 1.798 59.864 58.100 -0.056 0.000 1.149 59 Y CB -0.965 37.440 38.460 -0.091 0.000 0.976 59 Y HN 0.452 nan 8.280 nan 0.000 0.505 60 H N -1.950 117.048 119.070 -0.121 0.000 2.357 60 H HA -0.130 4.425 4.556 -0.001 0.000 0.301 60 H C 2.207 177.388 175.328 -0.246 0.000 1.082 60 H CA 1.313 57.192 56.048 -0.281 0.000 1.342 60 H CB 0.079 29.887 29.762 0.076 0.000 1.389 60 H HN 0.241 nan 8.280 nan 0.000 0.511 61 V N 0.780 120.731 119.914 0.063 0.000 2.256 61 V HA -0.155 3.965 4.120 -0.001 0.000 0.240 61 V C 2.387 178.453 176.094 -0.047 0.000 1.036 61 V CA 1.306 63.628 62.300 0.037 0.000 1.008 61 V CB -0.206 31.666 31.823 0.081 0.000 0.648 61 V HN 0.337 nan 8.190 nan 0.000 0.453 62 R N 0.869 121.343 120.500 -0.044 0.000 2.096 62 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 62 R C 1.855 178.083 176.300 -0.119 0.000 1.127 62 R CA 1.316 57.382 56.100 -0.056 0.000 0.968 62 R CB -0.709 29.580 30.300 -0.018 0.000 0.861 62 R HN 0.555 nan 8.270 nan 0.000 0.440 63 N N 0.079 118.645 118.700 -0.222 0.000 2.415 63 N HA 0.056 4.795 4.740 -0.001 0.000 0.174 63 N C 1.600 176.867 175.510 -0.405 0.000 1.048 63 N CA 0.532 53.401 53.050 -0.301 0.000 0.895 63 N CB 0.402 38.669 38.487 -0.368 0.000 1.036 63 N HN 0.174 nan 8.380 nan 0.000 0.449 64 L N -0.287 120.594 121.223 -0.571 0.000 2.693 64 L HA 0.344 4.684 4.340 -0.001 0.000 0.235 64 L C 0.814 177.372 176.870 -0.520 0.000 1.127 64 L CA -0.134 54.280 54.840 -0.710 0.000 0.914 64 L CB 0.083 41.322 42.059 -1.365 0.000 1.193 64 L HN 0.030 nan 8.230 nan 0.000 0.502 65 G N -0.109 108.516 108.800 -0.292 0.000 2.341 65 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.292 65 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.292 65 G C -0.250 174.695 174.900 0.076 0.000 1.021 65 G CA -0.105 44.942 45.100 -0.089 0.000 0.905 65 G HN 0.195 nan 8.290 nan 0.000 0.508 66 W N -1.295 119.973 121.300 -0.053 0.000 2.283 66 W HA 0.508 5.167 4.660 -0.001 0.000 0.341 66 W C 1.894 178.401 176.519 -0.021 0.000 1.206 66 W CA -1.312 56.002 57.345 -0.052 0.000 1.294 66 W CB 0.047 29.452 29.460 -0.093 0.000 1.154 66 W HN 0.530 nan 8.180 nan 0.000 0.613 67 c N -1.121 117.602 118.600 0.206 0.000 2.422 67 c HA -0.006 4.564 4.570 -0.001 0.000 0.286 67 c C 0.407 174.568 174.090 0.118 0.000 1.412 67 c CA 0.881 57.278 56.329 0.114 0.000 1.786 67 c CB -1.318 41.225 42.510 0.056 0.000 1.835 67 c HN 0.610 nan 8.230 nan 0.000 0.533 68 D N -2.141 118.363 120.400 0.174 0.000 2.809 68 D HA 0.216 4.855 4.640 -0.001 0.000 0.336 68 D C -0.983 175.485 176.300 0.280 0.000 1.367 68 D CA -0.294 53.814 54.000 0.180 0.000 0.815 68 D CB 1.115 41.985 40.800 0.116 0.000 1.381 68 D HN 0.080 nan 8.370 nan 0.000 0.471 69 V N 1.314 121.416 119.914 0.314 0.000 2.814 69 V HA 0.381 4.500 4.120 -0.001 0.000 0.307 69 V C 1.644 177.960 176.094 0.370 0.000 1.089 69 V CA 1.531 64.103 62.300 0.455 0.000 1.212 69 V CB 0.905 32.965 31.823 0.396 0.000 0.912 69 V HN 0.694 nan 8.190 nan 0.000 0.497 70 G N 5.501 114.567 108.800 0.443 0.000 2.446 70 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 70 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 70 G C 0.289 175.087 174.900 -0.170 0.000 1.168 70 G CA 0.965 45.972 45.100 -0.155 0.000 0.771 70 G HN 0.771 nan 8.290 nan 0.000 0.551 71 Y N 0.096 120.515 120.300 0.197 0.000 2.301 71 Y HA 0.354 4.903 4.550 -0.001 0.000 0.328 71 Y C 1.336 177.225 175.900 -0.018 0.000 1.242 71 Y CA -0.681 57.455 58.100 0.060 0.000 1.323 71 Y CB 0.569 39.046 38.460 0.028 0.000 1.266 71 Y HN -0.058 nan 8.280 nan 0.000 0.527 72 N N 0.288 119.026 118.700 0.063 0.000 2.354 72 N HA 0.054 4.793 4.740 -0.001 0.000 0.179 72 N C -1.156 173.993 175.510 -0.602 0.000 1.021 72 N CA 0.888 53.814 53.050 -0.206 0.000 0.887 72 N CB 0.082 38.487 38.487 -0.137 0.000 0.974 72 N HN 0.425 nan 8.380 nan 0.000 0.437 73 F N -0.360 119.536 119.950 -0.089 0.000 2.628 73 F HA 0.395 4.922 4.527 -0.001 0.000 0.309 73 F C -0.845 174.872 175.800 -0.139 0.000 1.108 73 F CA -1.038 56.876 58.000 -0.144 0.000 0.971 73 F CB 1.490 40.324 39.000 -0.276 0.000 1.279 73 F HN -0.313 nan 8.300 nan 0.000 0.441 74 L N 4.020 125.261 121.223 0.029 0.000 2.334 74 L HA 0.606 4.945 4.340 -0.001 0.000 0.272 74 L C -0.327 176.493 176.870 -0.085 0.000 1.020 74 L CA -0.702 54.073 54.840 -0.108 0.000 0.812 74 L CB 1.918 43.874 42.059 -0.171 0.000 1.264 74 L HN 0.536 nan 8.230 nan 0.000 0.439 75 I N 0.936 121.388 120.570 -0.196 0.000 2.466 75 I HA 0.416 4.585 4.170 -0.001 0.000 0.289 75 I C 0.356 176.430 176.117 -0.072 0.000 1.026 75 I CA -0.406 60.758 61.300 -0.226 0.000 1.078 75 I CB 2.218 39.814 38.000 -0.674 0.000 1.249 75 I HN 0.623 nan 8.210 nan 0.000 0.429 76 G N 3.625 112.467 108.800 0.070 0.000 2.437 76 G HA2 0.331 4.291 3.960 -0.001 0.000 0.319 76 G HA3 0.331 4.291 3.960 -0.001 0.000 0.319 76 G C 0.322 175.304 174.900 0.137 0.000 1.158 76 G CA -0.294 44.884 45.100 0.130 0.000 0.899 76 G HN 0.728 nan 8.290 nan 0.000 0.502 77 E N 0.029 120.327 120.200 0.164 0.000 2.482 77 E HA -0.087 4.263 4.350 -0.001 0.000 0.196 77 E C 1.035 177.704 176.600 0.115 0.000 1.047 77 E CA 0.544 57.038 56.400 0.157 0.000 0.869 77 E CB 0.319 30.116 29.700 0.162 0.000 0.836 77 E HN 0.667 nan 8.360 nan 0.000 0.520 78 D N -0.085 120.385 120.400 0.117 0.000 2.363 78 D HA -0.034 4.605 4.640 -0.001 0.000 0.226 78 D C 1.329 177.673 176.300 0.073 0.000 1.020 78 D CA 0.789 54.848 54.000 0.099 0.000 0.892 78 D CB -0.022 40.854 40.800 0.126 0.000 0.900 78 D HN 0.174 nan 8.370 nan 0.000 0.531 79 G N -0.090 108.751 108.800 0.068 0.000 2.141 79 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.242 79 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.242 79 G C -0.107 174.791 174.900 -0.003 0.000 0.982 79 G CA 0.324 45.444 45.100 0.034 0.000 0.662 79 G HN 0.417 nan 8.290 nan 0.000 0.527 80 L N -0.208 121.009 121.223 -0.010 0.000 2.354 80 L HA 0.754 5.094 4.340 -0.001 0.000 0.269 80 L C 0.271 177.042 176.870 -0.164 0.000 1.005 80 L CA -1.507 53.265 54.840 -0.113 0.000 0.819 80 L CB 2.251 44.194 42.059 -0.193 0.000 1.311 80 L HN -0.116 nan 8.230 nan 0.000 0.423 81 V N 1.815 121.599 119.914 -0.216 0.000 2.406 81 V HA 0.255 4.374 4.120 -0.001 0.000 0.272 81 V C -0.753 175.188 176.094 -0.254 0.000 1.043 81 V CA -0.292 61.908 62.300 -0.168 0.000 0.915 81 V CB 0.842 32.587 31.823 -0.131 0.000 0.988 81 V HN 0.376 nan 8.190 nan 0.000 0.466 82 Y N 2.765 123.026 120.300 -0.064 0.000 2.326 82 Y HA 0.299 4.848 4.550 -0.001 0.000 0.337 82 Y C 0.713 176.621 175.900 0.013 0.000 1.023 82 Y CA -0.452 57.583 58.100 -0.108 0.000 1.143 82 Y CB 0.966 39.163 38.460 -0.438 0.000 1.183 82 Y HN 0.642 nan 8.280 nan 0.000 0.485 83 E N 2.530 122.879 120.200 0.249 0.000 2.299 83 E HA 0.267 4.616 4.350 -0.001 0.000 0.272 83 E C 0.198 176.900 176.600 0.169 0.000 1.043 83 E CA 0.094 56.565 56.400 0.119 0.000 0.895 83 E CB 0.572 30.357 29.700 0.143 0.000 1.011 83 E HN 0.948 nan 8.360 nan 0.000 0.432 84 G N 4.222 112.918 108.800 -0.173 0.000 3.223 84 G HA2 0.017 3.977 3.960 -0.001 0.000 0.198 84 G HA3 0.017 3.977 3.960 -0.001 0.000 0.198 84 G C 0.770 175.608 174.900 -0.102 0.000 1.980 84 G CA -0.319 44.782 45.100 0.001 0.000 0.828 84 G HN 0.558 nan 8.290 nan 0.000 0.680 85 R N 0.375 120.765 120.500 -0.183 0.000 2.276 85 R HA 0.276 4.615 4.340 -0.001 0.000 0.196 85 R C 1.317 177.452 176.300 -0.276 0.000 0.961 85 R CA 0.550 56.563 56.100 -0.146 0.000 1.024 85 R CB -0.103 30.161 30.300 -0.061 0.000 0.940 85 R HN 0.728 nan 8.270 nan 0.000 0.480 86 G N 0.557 108.948 108.800 -0.682 0.000 2.750 86 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.228 86 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.228 86 G C 0.039 174.748 174.900 -0.317 0.000 1.367 86 G CA -0.040 44.577 45.100 -0.805 0.000 0.871 86 G HN 0.426 nan 8.290 nan 0.000 0.560 87 W N -0.032 121.371 121.300 0.171 0.000 2.519 87 W HA 0.101 4.761 4.660 -0.001 0.000 0.266 87 W C 2.451 179.038 176.519 0.113 0.000 1.253 87 W CA 0.636 58.104 57.345 0.205 0.000 1.274 87 W CB -0.092 29.486 29.460 0.197 0.000 1.114 87 W HN 0.446 nan 8.180 nan 0.000 0.596 88 N N 0.151 119.011 118.700 0.268 0.000 2.349 88 N HA 0.003 4.743 4.740 -0.001 0.000 0.180 88 N C 0.666 176.242 175.510 0.110 0.000 1.024 88 N CA 0.712 53.866 53.050 0.173 0.000 0.869 88 N CB -0.122 38.447 38.487 0.136 0.000 1.022 88 N HN -0.092 nan 8.380 nan 0.000 0.433 89 I N 2.146 122.758 120.570 0.069 0.000 2.519 89 I HA 0.085 4.254 4.170 -0.001 0.000 0.287 89 I C 0.902 177.046 176.117 0.045 0.000 1.047 89 I CA -0.583 60.742 61.300 0.042 0.000 1.381 89 I CB 0.562 38.571 38.000 0.015 0.000 1.417 89 I HN -0.001 nan 8.210 nan 0.000 0.540 90 K N 3.976 124.395 120.400 0.032 0.000 2.379 90 K HA 0.377 4.696 4.320 -0.001 0.000 0.284 90 K C 0.219 176.815 176.600 -0.006 0.000 1.044 90 K CA -0.204 56.099 56.287 0.026 0.000 0.974 90 K CB 0.603 33.100 32.500 -0.004 0.000 0.962 90 K HN 0.859 nan 8.250 nan 0.000 0.474 91 G N 1.937 110.758 108.800 0.034 0.000 2.502 91 G HA2 0.554 4.514 3.960 -0.001 0.000 0.305 91 G HA3 0.554 4.514 3.960 -0.001 0.000 0.305 91 G C -1.137 173.677 174.900 -0.142 0.000 1.190 91 G CA -0.861 44.243 45.100 0.006 0.000 0.933 91 G HN 0.746 nan 8.290 nan 0.000 0.503 92 A N 0.437 123.074 122.820 -0.306 0.000 2.316 92 A HA 0.610 4.929 4.320 -0.001 0.000 0.324 92 A C 0.332 177.630 177.584 -0.476 0.000 1.375 92 A CA -0.518 51.170 52.037 -0.583 0.000 0.882 92 A CB -0.088 18.226 19.000 -1.144 0.000 1.152 92 A HN 1.044 nan 8.150 nan 0.000 0.512 93 H N 0.091 118.995 119.070 -0.276 0.000 3.935 93 H HA 0.458 5.013 4.556 -0.001 0.000 0.264 93 H C 0.100 175.410 175.328 -0.029 0.000 1.148 93 H CA 0.646 56.582 56.048 -0.187 0.000 1.177 93 H CB 0.565 30.256 29.762 -0.118 0.000 1.511 93 H HN 0.837 nan 8.280 nan 0.000 0.745 94 A N 1.109 123.830 122.820 -0.166 0.000 2.958 94 A HA 0.563 4.882 4.320 -0.001 0.000 0.214 94 A C 0.716 178.349 177.584 0.082 0.000 0.902 94 A CA 0.276 52.378 52.037 0.109 0.000 1.136 94 A CB -0.198 18.936 19.000 0.224 0.000 1.250 94 A HN 0.984 nan 8.150 nan 0.000 0.497 95 G N 0.920 109.729 108.800 0.015 0.000 2.716 95 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.686 95 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.686 95 G C -1.302 173.599 174.900 0.001 0.000 1.337 95 G CA -0.200 44.921 45.100 0.035 0.000 0.829 95 G HN 0.300 nan 8.290 nan 0.000 0.599 96 P HA -0.110 nan 4.420 nan 0.000 0.222 96 P C 1.587 178.855 177.300 -0.054 0.000 1.147 96 P CA 2.086 65.155 63.100 -0.052 0.000 0.790 96 P CB 0.140 31.811 31.700 -0.048 0.000 0.780 97 T N -3.861 110.672 114.554 -0.034 0.000 3.067 97 T HA 0.010 4.359 4.350 -0.001 0.000 0.261 97 T C 1.042 175.562 174.700 -0.299 0.000 1.110 97 T CA 0.500 62.512 62.100 -0.147 0.000 1.113 97 T CB -0.519 68.269 68.868 -0.133 0.000 0.917 97 T HN 0.079 nan 8.240 nan 0.000 0.499 98 W N 0.296 121.541 121.300 -0.093 0.000 2.873 98 W HA 0.435 5.094 4.660 -0.001 0.000 0.282 98 W C 1.876 178.326 176.519 -0.116 0.000 1.118 98 W CA -0.619 56.669 57.345 -0.096 0.000 1.480 98 W CB 0.259 29.679 29.460 -0.067 0.000 0.954 98 W HN 0.088 nan 8.180 nan 0.000 0.591 99 N N 1.069 119.768 118.700 -0.002 0.000 2.223 99 N HA -0.114 4.626 4.740 -0.001 0.000 0.185 99 N C -0.991 174.499 175.510 -0.034 0.000 1.016 99 N CA 1.310 54.263 53.050 -0.162 0.000 0.863 99 N CB -1.541 36.797 38.487 -0.248 0.000 0.983 99 N HN 0.141 nan 8.380 nan 0.000 0.429 100 P HA 0.102 nan 4.420 nan 0.000 0.249 100 P C 0.267 177.607 177.300 0.068 0.000 1.229 100 P CA 0.710 63.818 63.100 0.013 0.000 0.788 100 P CB 0.022 31.708 31.700 -0.023 0.000 1.072 101 I N -3.202 117.437 120.570 0.116 0.000 3.813 101 I HA 0.351 4.521 4.170 -0.001 0.000 0.323 101 I C -0.129 176.220 176.117 0.386 0.000 1.536 101 I CA -0.639 60.784 61.300 0.204 0.000 1.083 101 I CB 0.289 38.368 38.000 0.131 0.000 1.265 101 I HN -0.191 nan 8.210 nan 0.000 0.507 102 S N 0.009 115.937 115.700 0.379 0.000 2.550 102 S HA 0.764 5.233 4.470 -0.001 0.000 0.270 102 S C -1.101 173.764 174.600 0.441 0.000 1.145 102 S CA -0.676 57.814 58.200 0.484 0.000 0.852 102 S CB 2.113 65.677 63.200 0.607 0.000 1.119 102 S HN 0.055 nan 8.310 nan 0.000 0.465 103 I N 1.725 122.519 120.570 0.373 0.000 2.385 103 I HA 0.620 4.790 4.170 -0.001 0.000 0.294 103 I C 0.699 176.882 176.117 0.111 0.000 0.988 103 I CA -0.001 61.468 61.300 0.281 0.000 1.265 103 I CB 1.341 39.514 38.000 0.288 0.000 1.388 103 I HN 0.980 nan 8.210 nan 0.000 0.480 104 G N 8.015 116.722 108.800 -0.155 0.000 2.671 104 G HA2 0.575 4.535 3.960 -0.001 0.000 0.318 104 G HA3 0.575 4.535 3.960 -0.001 0.000 0.318 104 G C -0.483 174.318 174.900 -0.166 0.000 1.250 104 G CA -0.414 44.305 45.100 -0.636 0.000 1.028 104 G HN 0.656 nan 8.290 nan 0.000 0.501 105 I N 0.311 120.846 120.570 -0.059 0.000 2.498 105 I HA 0.864 5.033 4.170 -0.001 0.000 0.301 105 I C -0.425 175.642 176.117 -0.082 0.000 0.984 105 I CA -0.799 60.485 61.300 -0.026 0.000 1.204 105 I CB 2.457 40.429 38.000 -0.047 0.000 1.362 105 I HN 0.304 nan 8.210 nan 0.000 0.471 106 S N 5.132 120.700 115.700 -0.220 0.000 2.677 106 S HA 0.569 5.038 4.470 -0.001 0.000 0.283 106 S C -0.944 173.540 174.600 -0.192 0.000 1.159 106 S CA -0.540 57.496 58.200 -0.273 0.000 1.001 106 S CB 0.652 63.289 63.200 -0.939 0.000 1.032 106 S HN 0.463 nan 8.310 nan 0.000 0.487 107 F N 4.250 124.146 119.950 -0.090 0.000 2.504 107 F HA 0.326 4.852 4.527 -0.001 0.000 0.369 107 F C 1.091 176.977 175.800 0.143 0.000 1.082 107 F CA -0.295 57.709 58.000 0.007 0.000 1.216 107 F CB 0.459 39.383 39.000 -0.127 0.000 1.108 107 F HN 0.440 nan 8.300 nan 0.000 0.554 108 M N 4.190 123.916 119.600 0.210 0.000 2.455 108 M HA 0.434 4.914 4.480 -0.001 0.000 0.331 108 M C 0.497 176.903 176.300 0.176 0.000 1.481 108 M CA 0.225 55.587 55.300 0.103 0.000 1.362 108 M CB -0.466 32.111 32.600 -0.038 0.000 1.564 108 M HN 0.797 nan 8.290 nan 0.000 0.458 109 G N 2.283 111.125 108.800 0.070 0.000 2.339 109 G HA2 0.034 3.994 3.960 -0.001 0.000 0.302 109 G HA3 0.034 3.994 3.960 -0.001 0.000 0.302 109 G C -1.867 172.726 174.900 -0.511 0.000 1.425 109 G CA -1.027 43.894 45.100 -0.299 0.000 0.899 109 G HN 0.608 nan 8.290 nan 0.000 0.619 110 N N -0.212 118.132 118.700 -0.592 0.000 2.949 110 N HA 0.388 5.128 4.740 -0.001 0.000 0.243 110 N C -0.327 174.945 175.510 -0.396 0.000 1.113 110 N CA -0.661 52.058 53.050 -0.552 0.000 0.980 110 N CB -0.078 38.189 38.487 -0.367 0.000 1.256 110 N HN 0.456 nan 8.380 nan 0.000 0.508 111 Y N 2.076 122.443 120.300 0.110 0.000 2.885 111 Y HA 0.068 4.618 4.550 -0.001 0.000 0.380 111 Y C 1.486 177.449 175.900 0.104 0.000 1.064 111 Y CA -0.355 57.806 58.100 0.101 0.000 1.676 111 Y CB -0.090 38.404 38.460 0.058 0.000 1.633 111 Y HN 0.550 nan 8.280 nan 0.000 0.473 112 M N 1.270 120.953 119.600 0.138 0.000 2.200 112 M HA -0.095 4.385 4.480 -0.001 0.000 0.265 112 M C -0.232 176.106 176.300 0.063 0.000 1.066 112 M CA 1.539 56.906 55.300 0.111 0.000 1.127 112 M CB -0.175 32.467 32.600 0.070 0.000 1.379 112 M HN 0.400 nan 8.290 nan 0.000 0.420 113 N N -0.391 118.332 118.700 0.038 0.000 2.666 113 N HA 0.371 5.111 4.740 -0.001 0.000 0.253 113 N C -1.127 174.391 175.510 0.015 0.000 1.621 113 N CA -0.346 52.719 53.050 0.024 0.000 0.785 113 N CB 0.513 39.006 38.487 0.010 0.000 1.332 113 N HN 0.058 nan 8.380 nan 0.000 0.514 114 R N 0.704 121.231 120.500 0.045 0.000 2.725 114 R HA 0.248 4.588 4.340 -0.001 0.000 0.276 114 R C -1.255 175.144 176.300 0.164 0.000 1.189 114 R CA -0.684 55.444 56.100 0.047 0.000 1.083 114 R CB 1.812 32.087 30.300 -0.041 0.000 1.262 114 R HN 0.205 nan 8.270 nan 0.000 0.415 115 V N 1.650 121.618 119.914 0.089 0.000 2.546 115 V HA 0.566 4.685 4.120 -0.001 0.000 0.284 115 V C -1.858 174.284 176.094 0.079 0.000 1.050 115 V CA -1.610 60.722 62.300 0.053 0.000 0.981 115 V CB 0.709 32.527 31.823 -0.009 0.000 0.990 115 V HN 0.572 nan 8.190 nan 0.000 0.474 116 P HA 0.297 nan 4.420 nan 0.000 0.272 116 P C -2.578 174.732 177.300 0.017 0.000 1.223 116 P CA -1.329 61.756 63.100 -0.025 0.000 0.784 116 P CB 0.164 31.605 31.700 -0.431 0.000 0.923 117 P HA 0.113 nan 4.420 nan 0.000 0.269 117 P C -2.083 175.252 177.300 0.060 0.000 1.215 117 P CA -1.315 61.816 63.100 0.053 0.000 0.780 117 P CB -0.388 31.348 31.700 0.060 0.000 0.898 118 P HA -0.206 nan 4.420 nan 0.000 0.215 118 P C 1.671 179.008 177.300 0.061 0.000 1.163 118 P CA 2.068 65.199 63.100 0.051 0.000 0.894 118 P CB -0.301 31.419 31.700 0.034 0.000 0.791 119 R N -0.400 120.131 120.500 0.051 0.000 2.170 119 R HA -0.101 4.238 4.340 -0.001 0.000 0.242 119 R C 2.017 178.354 176.300 0.062 0.000 1.145 119 R CA 1.776 57.904 56.100 0.046 0.000 0.984 119 R CB -1.428 28.895 30.300 0.038 0.000 0.869 119 R HN 0.102 nan 8.270 nan 0.000 0.455 120 A N 1.733 124.615 122.820 0.103 0.000 1.898 120 A HA 0.076 4.396 4.320 -0.001 0.000 0.214 120 A C 2.259 179.988 177.584 0.242 0.000 1.183 120 A CA 0.730 52.858 52.037 0.152 0.000 0.622 120 A CB -0.313 18.819 19.000 0.220 0.000 0.824 120 A HN 0.257 nan 8.150 nan 0.000 0.444 121 L N -0.839 120.544 121.223 0.267 0.000 2.141 121 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 121 L C 2.735 179.721 176.870 0.192 0.000 1.094 121 L CA 1.528 56.577 54.840 0.350 0.000 0.763 121 L CB -0.411 41.800 42.059 0.253 0.000 0.908 121 L HN 0.444 nan 8.230 nan 0.000 0.437 122 R N 0.419 120.973 120.500 0.090 0.000 2.075 122 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 122 R C 2.380 178.666 176.300 -0.023 0.000 1.126 122 R CA 1.287 57.392 56.100 0.008 0.000 0.963 122 R CB -0.203 30.102 30.300 0.008 0.000 0.858 122 R HN 0.313 nan 8.270 nan 0.000 0.435 123 A N 0.937 123.753 122.820 -0.007 0.000 1.883 123 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 123 A C 2.368 179.890 177.584 -0.103 0.000 1.186 123 A CA 1.906 53.908 52.037 -0.058 0.000 0.624 123 A CB -0.885 18.077 19.000 -0.063 0.000 0.822 123 A HN 0.549 nan 8.150 nan 0.000 0.444 124 A N -0.956 121.818 122.820 -0.078 0.000 1.858 124 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 124 A C 2.144 179.650 177.584 -0.131 0.000 1.190 124 A CA 1.709 53.692 52.037 -0.089 0.000 0.617 124 A CB -0.716 18.362 19.000 0.130 0.000 0.827 124 A HN 0.636 nan 8.150 nan 0.000 0.443 125 Q N -0.553 119.123 119.800 -0.207 0.000 2.077 125 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 125 Q C 2.179 178.033 176.000 -0.244 0.000 0.989 125 Q CA 1.789 57.356 55.803 -0.394 0.000 0.853 125 Q CB -0.362 28.095 28.738 -0.469 0.000 0.907 125 Q HN 0.874 nan 8.270 nan 0.000 0.418 126 N N 0.320 118.918 118.700 -0.170 0.000 2.166 126 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 126 N C 1.979 177.417 175.510 -0.120 0.000 1.019 126 N CA 0.660 53.635 53.050 -0.126 0.000 0.856 126 N CB 0.014 38.445 38.487 -0.094 0.000 0.993 126 N HN 0.149 nan 8.380 nan 0.000 0.426 127 L N 1.590 122.726 121.223 -0.144 0.000 1.989 127 L HA -0.123 4.217 4.340 -0.001 0.000 0.211 127 L C 2.149 178.976 176.870 -0.073 0.000 1.071 127 L CA 1.488 56.236 54.840 -0.154 0.000 0.749 127 L CB -0.652 41.230 42.059 -0.296 0.000 0.890 127 L HN 0.235 nan 8.230 nan 0.000 0.431 128 L N -0.578 120.556 121.223 -0.148 0.000 2.131 128 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 128 L C 2.709 179.448 176.870 -0.219 0.000 1.092 128 L CA 1.012 55.717 54.840 -0.225 0.000 0.759 128 L CB -1.155 40.628 42.059 -0.461 0.000 0.903 128 L HN 0.440 nan 8.230 nan 0.000 0.435 129 A N -0.239 122.489 122.820 -0.154 0.000 1.865 129 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 129 A C 2.554 180.067 177.584 -0.118 0.000 1.191 129 A CA 1.956 53.928 52.037 -0.107 0.000 0.623 129 A CB -1.331 17.612 19.000 -0.096 0.000 0.826 129 A HN 0.596 nan 8.150 nan 0.000 0.444 130 c N -0.238 118.299 118.600 -0.104 0.000 2.413 130 c HA 0.000 4.570 4.570 -0.001 0.000 0.276 130 c C 2.906 176.816 174.090 -0.301 0.000 1.248 130 c CA 1.224 57.482 56.329 -0.118 0.000 1.742 130 c CB -1.758 40.747 42.510 -0.008 0.000 2.017 130 c HN 0.636 nan 8.230 nan 0.000 0.481 131 G N 0.554 109.115 108.800 -0.397 0.000 2.574 131 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 131 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 131 G C 1.691 176.244 174.900 -0.579 0.000 1.173 131 G CA 1.835 46.371 45.100 -0.941 0.000 0.772 131 G HN 0.502 nan 8.290 nan 0.000 0.585 132 V N 1.636 121.379 119.914 -0.285 0.000 2.237 132 V HA -0.108 4.011 4.120 -0.001 0.000 0.245 132 V C 3.364 179.360 176.094 -0.163 0.000 1.046 132 V CA 2.181 64.394 62.300 -0.145 0.000 1.007 132 V CB -1.260 30.558 31.823 -0.009 0.000 0.638 132 V HN 0.528 nan 8.190 nan 0.000 0.445 133 A N -0.375 122.357 122.820 -0.147 0.000 1.915 133 A HA -0.279 4.041 4.320 -0.001 0.000 0.220 133 A C 2.304 179.795 177.584 -0.155 0.000 1.198 133 A CA 2.410 54.373 52.037 -0.122 0.000 0.647 133 A CB -0.796 18.142 19.000 -0.102 0.000 0.825 133 A HN 0.481 nan 8.150 nan 0.000 0.456 134 L N -1.973 119.102 121.223 -0.246 0.000 2.191 134 L HA -0.031 4.309 4.340 -0.001 0.000 0.212 134 L C 1.823 178.544 176.870 -0.248 0.000 1.103 134 L CA 1.403 56.079 54.840 -0.273 0.000 0.769 134 L CB -0.360 41.422 42.059 -0.462 0.000 0.908 134 L HN 0.733 nan 8.230 nan 0.000 0.438 135 G N -2.211 106.434 108.800 -0.258 0.000 2.176 135 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.232 135 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.232 135 G C 0.937 175.733 174.900 -0.175 0.000 0.986 135 G CA 0.530 45.528 45.100 -0.171 0.000 0.643 135 G HN 0.494 nan 8.290 nan 0.000 0.522 136 A N -0.495 122.138 122.820 -0.312 0.000 1.930 136 A HA 0.620 4.939 4.320 -0.001 0.000 0.215 136 A C 1.298 178.838 177.584 -0.073 0.000 1.176 136 A CA 1.172 53.093 52.037 -0.195 0.000 0.632 136 A CB -0.010 18.804 19.000 -0.311 0.000 0.819 136 A HN 0.691 nan 8.150 nan 0.000 0.445 137 L N -0.091 121.051 121.223 -0.133 0.000 2.344 137 L HA 0.386 4.726 4.340 -0.001 0.000 0.272 137 L C 0.385 177.286 176.870 0.052 0.000 1.035 137 L CA -0.968 53.877 54.840 0.008 0.000 0.807 137 L CB 1.115 43.152 42.059 -0.036 0.000 1.237 137 L HN 0.251 nan 8.230 nan 0.000 0.442 138 R N 0.069 120.642 120.500 0.121 0.000 2.707 138 R HA 0.058 4.398 4.340 -0.001 0.000 0.270 138 R C 1.294 177.691 176.300 0.161 0.000 1.083 138 R CA 0.249 56.408 56.100 0.099 0.000 1.182 138 R CB 0.597 30.939 30.300 0.069 0.000 1.084 138 R HN 0.816 nan 8.270 nan 0.000 0.528 139 S N 0.577 116.333 115.700 0.094 0.000 2.423 139 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 139 S C 0.949 175.615 174.600 0.111 0.000 1.014 139 S CA 1.066 59.327 58.200 0.102 0.000 0.965 139 S CB -0.167 63.058 63.200 0.041 0.000 0.785 139 S HN 0.770 nan 8.310 nan 0.000 0.495 140 N N 1.160 119.890 118.700 0.050 0.000 2.546 140 N HA 0.099 4.839 4.740 -0.001 0.000 0.286 140 N C -0.174 175.330 175.510 -0.010 0.000 1.259 140 N CA -0.930 52.087 53.050 -0.055 0.000 0.939 140 N CB -1.105 37.325 38.487 -0.095 0.000 1.243 140 N HN 0.641 nan 8.380 nan 0.000 0.511 141 Y N -0.129 120.286 120.300 0.190 0.000 2.607 141 Y HA 0.267 4.817 4.550 -0.000 0.000 0.348 141 Y C -0.179 175.856 175.900 0.225 0.000 1.261 141 Y CA -0.666 57.520 58.100 0.143 0.000 1.480 141 Y CB 0.361 38.900 38.460 0.131 0.000 1.358 141 Y HN 0.071 nan 8.280 nan 0.000 0.630 142 E N 1.833 122.241 120.200 0.347 0.000 2.186 142 E HA 0.405 4.755 4.350 -0.001 0.000 0.255 142 E C -1.406 175.471 176.600 0.463 0.000 0.881 142 E CA -0.839 55.745 56.400 0.307 0.000 0.752 142 E CB 1.794 31.599 29.700 0.174 0.000 1.176 142 E HN 0.547 nan 8.360 nan 0.000 0.421 143 V N 3.924 124.160 119.914 0.538 0.000 2.508 143 V HA 0.137 4.257 4.120 -0.001 0.000 0.281 143 V C 0.215 176.545 176.094 0.392 0.000 1.041 143 V CA 0.150 62.768 62.300 0.530 0.000 1.016 143 V CB 0.701 32.942 31.823 0.697 0.000 0.984 143 V HN 0.533 nan 8.190 nan 0.000 0.478 144 K N 3.288 123.875 120.400 0.313 0.000 2.371 144 K HA 0.674 4.993 4.320 -0.001 0.000 0.251 144 K C 0.251 177.012 176.600 0.269 0.000 0.934 144 K CA -0.532 55.870 56.287 0.193 0.000 0.798 144 K CB 1.924 34.435 32.500 0.018 0.000 1.204 144 K HN 0.797 nan 8.250 nan 0.000 0.427 145 G N 1.113 110.165 108.800 0.420 0.000 2.569 145 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.249 145 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.249 145 G C 0.403 175.371 174.900 0.114 0.000 1.216 145 G CA -0.139 45.166 45.100 0.341 0.000 0.845 145 G HN 0.945 nan 8.290 nan 0.000 0.568 146 H N 0.998 120.031 119.070 -0.062 0.000 2.326 146 H HA -0.125 4.431 4.556 -0.001 0.000 0.301 146 H C 2.598 177.828 175.328 -0.163 0.000 1.081 146 H CA 1.366 57.357 56.048 -0.095 0.000 1.334 146 H CB 0.277 30.008 29.762 -0.053 0.000 1.385 146 H HN 0.616 nan 8.280 nan 0.000 0.504 147 R N 0.373 120.716 120.500 -0.263 0.000 2.293 147 R HA -0.078 4.261 4.340 -0.001 0.000 0.219 147 R C 0.818 176.965 176.300 -0.256 0.000 1.091 147 R CA 1.549 57.434 56.100 -0.358 0.000 1.004 147 R CB -0.015 29.994 30.300 -0.485 0.000 0.865 147 R HN 0.339 nan 8.270 nan 0.000 0.469 148 D N 0.985 121.279 120.400 -0.177 0.000 2.289 148 D HA -0.054 4.585 4.640 -0.001 0.000 0.207 148 D C 1.781 177.964 176.300 -0.195 0.000 0.966 148 D CA 1.266 55.204 54.000 -0.104 0.000 0.868 148 D CB 0.519 41.321 40.800 0.004 0.000 0.943 148 D HN 0.336 nan 8.370 nan 0.000 0.514 149 V N -1.510 118.210 119.914 -0.324 0.000 3.643 149 V HA 0.235 4.354 4.120 -0.001 0.000 0.280 149 V C 0.178 176.141 176.094 -0.217 0.000 1.351 149 V CA -0.119 61.887 62.300 -0.491 0.000 1.073 149 V CB -0.429 30.707 31.823 -1.145 0.000 0.863 149 V HN 0.158 nan 8.190 nan 0.000 0.436 150 Q N -1.541 118.140 119.800 -0.199 0.000 2.805 150 Q HA 0.355 4.695 4.340 -0.001 0.000 0.257 150 Q C -3.306 172.564 176.000 -0.218 0.000 0.977 150 Q CA -1.552 54.162 55.803 -0.149 0.000 0.901 150 Q CB 0.783 29.467 28.738 -0.090 0.000 1.778 150 Q HN 0.063 nan 8.270 nan 0.000 0.441 151 P HA -0.031 nan 4.420 nan 0.000 0.231 151 P C -0.948 176.270 177.300 -0.137 0.000 1.210 151 P CA 1.385 64.415 63.100 -0.116 0.000 1.332 151 P CB -0.184 31.481 31.700 -0.059 0.000 1.594 152 T N 1.102 115.542 114.554 -0.189 0.000 2.830 152 T HA 0.188 4.537 4.350 -0.001 0.000 0.322 152 T C 0.462 175.066 174.700 -0.160 0.000 1.501 152 T CA -0.737 61.270 62.100 -0.156 0.000 1.036 152 T CB 0.620 69.363 68.868 -0.208 0.000 1.379 152 T HN -0.215 nan 8.240 nan 0.000 0.493 153 L N 1.924 123.099 121.223 -0.079 0.000 2.291 153 L HA 0.216 4.556 4.340 -0.001 0.000 0.214 153 L C 1.865 178.635 176.870 -0.168 0.000 1.120 153 L CA 1.023 55.809 54.840 -0.090 0.000 0.799 153 L CB -1.611 40.451 42.059 0.005 0.000 0.925 153 L HN 0.820 nan 8.230 nan 0.000 0.446 154 S N 1.978 117.588 115.700 -0.150 0.000 2.553 154 S HA -0.017 4.452 4.470 -0.001 0.000 0.293 154 S C -1.598 172.823 174.600 -0.299 0.000 1.296 154 S CA -0.588 57.410 58.200 -0.338 0.000 1.046 154 S CB 0.442 63.732 63.200 0.150 0.000 0.810 154 S HN 0.128 nan 8.310 nan 0.000 0.505 155 P HA 0.268 nan 4.420 nan 0.000 0.244 155 P C 0.176 177.152 177.300 -0.540 0.000 1.632 155 P CA 0.208 62.991 63.100 -0.528 0.000 0.944 155 P CB -0.805 30.778 31.700 -0.194 0.000 1.569 156 G N 0.989 109.533 108.800 -0.426 0.000 3.055 156 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.686 156 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.686 156 G C 0.171 175.078 174.900 0.013 0.000 1.087 156 G CA -0.596 44.509 45.100 0.008 0.000 0.779 156 G HN 0.027 nan 8.290 nan 0.000 0.599 157 D N 1.071 121.496 120.400 0.041 0.000 2.126 157 D HA -0.140 4.499 4.640 -0.001 0.000 0.190 157 D C 2.528 178.851 176.300 0.038 0.000 1.001 157 D CA 1.593 55.622 54.000 0.049 0.000 0.841 157 D CB 0.079 40.901 40.800 0.038 0.000 0.949 157 D HN 0.616 nan 8.370 nan 0.000 0.446 158 R N -0.185 120.328 120.500 0.022 0.000 2.148 158 R HA -0.052 4.288 4.340 -0.001 0.000 0.223 158 R C 2.225 178.467 176.300 -0.096 0.000 1.088 158 R CA 0.228 56.315 56.100 -0.022 0.000 0.985 158 R CB -0.178 30.123 30.300 0.001 0.000 0.880 158 R HN 0.157 nan 8.270 nan 0.000 0.451 159 L N -0.409 120.748 121.223 -0.110 0.000 2.131 159 L HA -0.093 4.246 4.340 -0.001 0.000 0.206 159 L C 1.986 178.671 176.870 -0.307 0.000 1.087 159 L CA 1.556 56.217 54.840 -0.299 0.000 0.767 159 L CB -0.601 41.228 42.059 -0.384 0.000 0.917 159 L HN 0.031 nan 8.230 nan 0.000 0.441 160 Y N 0.689 120.799 120.300 -0.317 0.000 2.163 160 Y HA -0.179 4.370 4.550 -0.001 0.000 0.288 160 Y C 2.593 178.282 175.900 -0.352 0.000 1.136 160 Y CA 2.050 59.952 58.100 -0.331 0.000 1.147 160 Y CB -0.332 37.997 38.460 -0.217 0.000 0.987 160 Y HN 0.411 nan 8.280 nan 0.000 0.509 161 E N 0.202 120.266 120.200 -0.227 0.000 2.219 161 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 161 E C 1.991 178.389 176.600 -0.336 0.000 0.998 161 E CA 1.742 57.979 56.400 -0.271 0.000 0.818 161 E CB -0.283 29.342 29.700 -0.125 0.000 0.741 161 E HN 0.647 nan 8.360 nan 0.000 0.477 162 I N 0.898 121.254 120.570 -0.357 0.000 2.585 162 I HA -0.147 4.022 4.170 -0.001 0.000 0.254 162 I C 2.496 178.284 176.117 -0.548 0.000 1.129 162 I CA 0.341 61.428 61.300 -0.354 0.000 1.455 162 I CB -0.161 37.660 38.000 -0.299 0.000 1.111 162 I HN 0.155 nan 8.210 nan 0.000 0.433 163 I N -1.345 118.727 120.570 -0.831 0.000 2.830 163 I HA -0.156 4.014 4.170 -0.001 0.000 0.263 163 I C 1.931 177.461 176.117 -0.977 0.000 1.230 163 I CA 1.109 61.659 61.300 -1.250 0.000 1.480 163 I CB -0.498 36.785 38.000 -1.194 0.000 1.095 163 I HN 0.212 nan 8.210 nan 0.000 0.455 164 Q N 1.461 120.659 119.800 -1.003 0.000 2.437 164 Q HA -0.095 4.245 4.340 -0.001 0.000 0.210 164 Q C 1.992 177.805 176.000 -0.311 0.000 0.972 164 Q CA 1.781 56.996 55.803 -0.981 0.000 0.903 164 Q CB -0.097 28.157 28.738 -0.806 0.000 0.967 164 Q HN 0.782 nan 8.270 nan 0.000 0.486 165 T N -3.584 110.851 114.554 -0.198 0.000 3.065 165 T HA -0.017 4.333 4.350 -0.001 0.000 0.252 165 T C 0.199 175.030 174.700 0.218 0.000 1.099 165 T CA -0.500 61.610 62.100 0.018 0.000 1.063 165 T CB 0.033 68.914 68.868 0.022 0.000 0.948 165 T HN 0.076 nan 8.240 nan 0.000 0.506 166 W N 2.605 123.896 121.300 -0.014 0.000 2.231 166 W HA 0.422 5.081 4.660 -0.001 0.000 0.341 166 W C 1.928 178.525 176.519 0.130 0.000 1.298 166 W CA -1.093 56.296 57.345 0.073 0.000 1.266 166 W CB 0.276 29.806 29.460 0.116 0.000 1.172 166 W HN 0.163 nan 8.180 nan 0.000 0.568 167 S N 1.493 117.372 115.700 0.298 0.000 2.420 167 S HA -0.211 4.258 4.470 -0.001 0.000 0.237 167 S C 1.300 176.027 174.600 0.212 0.000 1.023 167 S CA 1.516 59.845 58.200 0.215 0.000 0.991 167 S CB -0.338 62.971 63.200 0.182 0.000 0.792 167 S HN 0.515 nan 8.310 nan 0.000 0.488 168 H N -1.748 117.402 119.070 0.135 0.000 2.652 168 H HA 0.142 4.698 4.556 -0.001 0.000 0.274 168 H C -0.347 175.107 175.328 0.210 0.000 1.021 168 H CA -0.349 55.730 56.048 0.052 0.000 1.187 168 H CB 0.180 29.821 29.762 -0.201 0.000 1.505 168 H HN 0.423 nan 8.280 nan 0.000 0.530 169 Y N 2.612 123.073 120.300 0.269 0.000 2.597 169 Y HA 0.059 4.609 4.550 -0.001 0.000 0.336 169 Y C -0.002 175.970 175.900 0.119 0.000 1.216 169 Y CA 0.034 58.249 58.100 0.191 0.000 1.463 169 Y CB 0.341 38.864 38.460 0.106 0.000 1.303 169 Y HN -0.022 nan 8.280 nan 0.000 0.576 170 R N 4.307 124.520 120.500 -0.478 0.000 2.574 170 R HA 0.574 4.913 4.340 -0.001 0.000 0.288 170 R C -0.123 175.930 176.300 -0.411 0.000 1.004 170 R CA -0.314 55.607 56.100 -0.298 0.000 0.895 170 R CB 1.468 31.724 30.300 -0.073 0.000 1.191 170 R HN 1.015 nan 8.270 nan 0.000 0.444 171 A N 0.000 122.693 122.820 -0.212 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 171 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 171 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486