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 3mu9_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 0.000 176.595 176.600 -0.008 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 D N 3.185 123.579 120.400 -0.010 0.000 2.454 2 D HA 0.280 4.921 4.640 0.001 0.000 0.247 2 D C -2.128 174.166 176.300 -0.010 0.000 1.129 2 D CA -1.441 52.553 54.000 -0.009 0.000 0.877 2 D CB 2.082 42.875 40.800 -0.011 0.000 1.082 2 D HN -0.081 nan 8.370 nan 0.000 0.537 3 P HA -0.012 nan 4.420 nan 0.000 0.216 3 P C -1.783 175.514 177.300 -0.004 0.000 1.150 3 P CA 0.624 63.721 63.100 -0.005 0.000 0.837 3 P CB -0.821 30.878 31.700 -0.002 0.000 0.786 4 P HA 0.182 nan 4.420 nan 0.000 0.262 4 P C -0.540 176.755 177.300 -0.009 0.000 1.199 4 P CA 0.711 63.809 63.100 -0.004 0.000 0.763 4 P CB 0.318 32.015 31.700 -0.004 0.000 0.790 5 A N 2.448 125.264 122.820 -0.007 0.000 2.437 5 A HA 0.495 4.816 4.320 0.001 0.000 0.292 5 A C 1.437 179.016 177.584 -0.007 0.000 1.173 5 A CA -0.329 51.699 52.037 -0.015 0.000 0.785 5 A CB 0.202 19.188 19.000 -0.022 0.000 1.351 5 A HN 0.704 nan 8.150 nan 0.000 0.431 6 c N -0.195 118.395 118.600 -0.016 0.000 2.222 6 c HA 0.156 4.727 4.570 0.001 0.000 0.257 6 c C 2.148 176.240 174.090 0.003 0.000 1.093 6 c CA 0.955 57.277 56.329 -0.011 0.000 1.796 6 c CB -2.104 40.398 42.510 -0.015 0.000 1.733 6 c HN 2.801 nan 8.230 nan 0.000 0.389 7 G N -0.390 108.426 108.800 0.027 0.000 2.539 7 G HA2 0.024 3.985 3.960 0.001 0.000 0.256 7 G HA3 0.024 3.985 3.960 0.001 0.000 0.256 7 G C 0.429 175.331 174.900 0.005 0.000 1.233 7 G CA 1.948 47.068 45.100 0.033 0.000 0.936 7 G HN 2.734 nan 8.290 nan 0.000 0.571 8 S N -1.564 114.135 115.700 -0.002 0.000 3.797 8 S HA -0.155 4.315 4.470 0.001 0.000 0.374 8 S C 0.161 174.732 174.600 -0.048 0.000 0.970 8 S CA 1.324 59.509 58.200 -0.025 0.000 1.177 8 S CB -1.947 61.233 63.200 -0.034 0.000 0.891 8 S HN 1.633 nan 8.310 nan 0.000 0.491 9 I N 1.678 122.234 120.570 -0.024 0.000 2.530 9 I HA 0.403 4.573 4.170 0.001 0.000 0.297 9 I C 0.591 176.678 176.117 -0.051 0.000 1.011 9 I CA -1.234 60.041 61.300 -0.043 0.000 1.107 9 I CB 2.065 40.093 38.000 0.047 0.000 1.285 9 I HN 0.139 nan 8.210 nan 0.000 0.436 10 V N 7.934 127.750 119.914 -0.163 0.000 2.446 10 V HA 0.105 4.225 4.120 0.001 0.000 0.276 10 V C -1.841 174.330 176.094 0.128 0.000 1.030 10 V CA -1.128 61.106 62.300 -0.110 0.000 1.033 10 V CB 0.245 31.805 31.823 -0.439 0.000 0.993 10 V HN 0.560 nan 8.190 nan 0.000 0.477 11 P HA 0.190 nan 4.420 nan 0.000 0.272 11 P C 0.422 177.781 177.300 0.099 0.000 1.223 11 P CA -0.390 62.783 63.100 0.121 0.000 0.784 11 P CB 0.959 32.688 31.700 0.048 0.000 0.923 12 R N 1.259 121.723 120.500 -0.060 0.000 2.117 12 R HA -0.151 4.190 4.340 0.001 0.000 0.243 12 R C 2.446 178.333 176.300 -0.687 0.000 1.143 12 R CA 1.172 56.861 56.100 -0.685 0.000 0.968 12 R CB -0.474 29.489 30.300 -0.561 0.000 0.863 12 R HN 0.428 nan 8.270 nan 0.000 0.444 13 R N 1.157 121.477 120.500 -0.300 0.000 2.096 13 R HA -0.210 4.130 4.340 0.001 0.000 0.240 13 R C 2.090 178.321 176.300 -0.115 0.000 1.139 13 R CA 1.865 57.856 56.100 -0.181 0.000 0.952 13 R CB -0.270 29.979 30.300 -0.085 0.000 0.854 13 R HN 0.417 nan 8.270 nan 0.000 0.436 14 E N -0.218 119.959 120.200 -0.038 0.000 2.072 14 E HA -0.151 4.199 4.350 0.001 0.000 0.191 14 E C 1.531 178.238 176.600 0.180 0.000 0.985 14 E CA 1.259 57.703 56.400 0.074 0.000 0.801 14 E CB -0.168 29.604 29.700 0.119 0.000 0.750 14 E HN 0.525 nan 8.360 nan 0.000 0.452 15 W N 0.206 121.569 121.300 0.105 0.000 3.405 15 W HA 0.333 4.994 4.660 0.002 0.000 0.300 15 W C -0.568 175.991 176.519 0.066 0.000 1.286 15 W CA -0.340 57.080 57.345 0.126 0.000 1.762 15 W CB -0.383 29.208 29.460 0.219 0.000 1.087 15 W HN -0.081 nan 8.180 nan 0.000 0.703 16 R N 0.948 121.402 120.500 -0.076 0.000 3.152 16 R HA -0.129 4.211 4.340 0.001 0.000 0.252 16 R C 0.176 176.303 176.300 -0.288 0.000 0.930 16 R CA 0.625 56.639 56.100 -0.143 0.000 0.642 16 R CB -1.724 28.577 30.300 0.001 0.000 1.205 16 R HN 0.291 nan 8.270 nan 0.000 0.452 17 A N 1.434 123.818 122.820 -0.727 0.000 2.316 17 A HA 0.569 4.890 4.320 0.001 0.000 0.284 17 A C 0.577 177.941 177.584 -0.367 0.000 1.115 17 A CA -0.580 50.953 52.037 -0.841 0.000 0.812 17 A CB 0.576 18.609 19.000 -1.611 0.000 1.064 17 A HN 0.355 nan 8.150 nan 0.000 0.489 18 L N 1.554 122.663 121.223 -0.191 0.000 2.426 18 L HA 0.343 4.683 4.340 0.001 0.000 0.271 18 L C 1.160 177.968 176.870 -0.104 0.000 1.169 18 L CA -0.310 54.474 54.840 -0.094 0.000 0.836 18 L CB 0.626 42.675 42.059 -0.018 0.000 1.112 18 L HN 0.831 nan 8.230 nan 0.000 0.465 19 A N 2.864 125.637 122.820 -0.079 0.000 2.567 19 A HA 0.143 4.463 4.320 0.001 0.000 0.240 19 A C 0.526 178.089 177.584 -0.035 0.000 1.053 19 A CA 0.122 52.120 52.037 -0.066 0.000 0.755 19 A CB 0.200 19.172 19.000 -0.046 0.000 0.978 19 A HN 0.722 nan 8.150 nan 0.000 0.507 20 S N 1.176 116.857 115.700 -0.032 0.000 2.593 20 S HA 0.200 4.670 4.470 0.001 0.000 0.269 20 S C 0.590 175.191 174.600 0.001 0.000 1.334 20 S CA 0.136 58.335 58.200 -0.001 0.000 1.015 20 S CB 0.421 63.620 63.200 -0.001 0.000 0.912 20 S HN 0.695 nan 8.310 nan 0.000 0.541 21 E N 0.675 120.882 120.200 0.012 0.000 2.759 21 E HA 0.198 4.548 4.350 0.001 0.000 0.220 21 E C -0.757 175.845 176.600 0.003 0.000 0.974 21 E CA -0.299 56.106 56.400 0.008 0.000 1.148 21 E CB 0.570 30.279 29.700 0.015 0.000 1.059 21 E HN 0.575 nan 8.360 nan 0.000 0.493 22 c N 0.829 119.429 118.600 0.000 0.000 2.536 22 c HA 0.335 4.906 4.570 0.001 0.000 0.396 22 c C 1.477 175.561 174.090 -0.011 0.000 1.279 22 c CA -0.301 56.020 56.329 -0.013 0.000 2.148 22 c CB 0.147 42.646 42.510 -0.019 0.000 2.584 22 c HN 0.445 nan 8.230 nan 0.000 0.579 23 R N 0.032 120.523 120.500 -0.015 0.000 2.544 23 R HA 0.115 4.456 4.340 0.001 0.000 0.303 23 R C -0.152 176.143 176.300 -0.008 0.000 0.939 23 R CA -0.258 55.837 56.100 -0.008 0.000 1.102 23 R CB 0.388 30.684 30.300 -0.007 0.000 1.440 23 R HN 0.729 nan 8.270 nan 0.000 0.532 24 E N 2.448 122.637 120.200 -0.018 0.000 2.324 24 E HA 0.102 4.453 4.350 0.001 0.000 0.271 24 E C -0.270 176.330 176.600 -0.001 0.000 1.028 24 E CA 0.361 56.751 56.400 -0.016 0.000 0.890 24 E CB 0.885 30.565 29.700 -0.034 0.000 1.004 24 E HN 0.015 nan 8.360 nan 0.000 0.431 25 R N 2.353 122.859 120.500 0.010 0.000 2.643 25 R HA 0.503 4.843 4.340 0.001 0.000 0.272 25 R C -0.080 176.244 176.300 0.039 0.000 0.995 25 R CA -0.797 55.320 56.100 0.028 0.000 1.032 25 R CB 1.097 31.416 30.300 0.030 0.000 1.126 25 R HN 0.339 nan 8.270 nan 0.000 0.505 26 L N 0.169 121.431 121.223 0.064 0.000 2.387 26 L HA 0.412 4.752 4.340 0.001 0.000 0.266 26 L C 0.042 176.955 176.870 0.071 0.000 1.059 26 L CA -0.538 54.351 54.840 0.082 0.000 0.801 26 L CB 1.820 43.955 42.059 0.128 0.000 1.223 26 L HN 0.543 nan 8.230 nan 0.000 0.456 27 T N 1.585 116.179 114.554 0.068 0.000 2.788 27 T HA 0.330 4.681 4.350 0.001 0.000 0.296 27 T C -0.282 174.449 174.700 0.051 0.000 1.009 27 T CA -0.693 61.437 62.100 0.050 0.000 0.949 27 T CB 0.507 69.397 68.868 0.036 0.000 0.946 27 T HN 0.476 nan 8.240 nan 0.000 0.453 28 R N 3.419 123.944 120.500 0.041 0.000 2.490 28 R HA 0.530 4.870 4.340 0.001 0.000 0.278 28 R C -2.508 173.794 176.300 0.003 0.000 1.069 28 R CA -1.668 54.445 56.100 0.022 0.000 1.080 28 R CB -0.221 30.081 30.300 0.004 0.000 1.030 28 R HN 0.291 nan 8.270 nan 0.000 0.491 29 P HA 0.099 nan 4.420 nan 0.000 0.280 29 P C -0.401 176.905 177.300 0.010 0.000 1.244 29 P CA -0.493 62.595 63.100 -0.019 0.000 0.784 29 P CB 1.258 32.936 31.700 -0.035 0.000 0.913 30 V N 4.827 124.760 119.914 0.031 0.000 2.614 30 V HA 0.120 4.240 4.120 0.001 0.000 0.291 30 V C 2.136 178.260 176.094 0.051 0.000 1.049 30 V CA 0.035 62.384 62.300 0.081 0.000 1.038 30 V CB 0.774 32.692 31.823 0.159 0.000 0.980 30 V HN 0.661 nan 8.190 nan 0.000 0.481 31 R N 2.903 123.407 120.500 0.007 0.000 2.173 31 R HA 0.099 4.439 4.340 0.001 0.000 0.208 31 R C -0.333 175.815 176.300 -0.254 0.000 1.035 31 R CA 0.602 56.585 56.100 -0.195 0.000 1.004 31 R CB 0.257 30.287 30.300 -0.449 0.000 0.917 31 R HN 0.688 nan 8.270 nan 0.000 0.462 32 Y N -1.093 119.377 120.300 0.283 0.000 2.509 32 Y HA 0.505 5.055 4.550 0.001 0.000 0.341 32 Y C -0.610 175.480 175.900 0.316 0.000 1.038 32 Y CA -1.162 57.146 58.100 0.347 0.000 1.089 32 Y CB 2.290 41.029 38.460 0.465 0.000 1.241 32 Y HN -0.381 nan 8.280 nan 0.000 0.468 33 V N 2.929 123.139 119.914 0.494 0.000 2.525 33 V HA 0.427 4.548 4.120 0.001 0.000 0.299 33 V C -1.038 175.242 176.094 0.311 0.000 1.034 33 V CA -0.859 61.652 62.300 0.351 0.000 0.863 33 V CB 1.775 33.784 31.823 0.311 0.000 0.999 33 V HN 0.530 nan 8.190 nan 0.000 0.423 34 V N 5.661 125.715 119.914 0.233 0.000 2.384 34 V HA 0.448 4.569 4.120 0.001 0.000 0.287 34 V C -0.094 176.075 176.094 0.125 0.000 1.020 34 V CA -0.661 61.735 62.300 0.159 0.000 0.850 34 V CB 1.887 33.807 31.823 0.161 0.000 0.987 34 V HN 0.586 nan 8.190 nan 0.000 0.436 35 V N 5.311 125.316 119.914 0.152 0.000 2.383 35 V HA 0.541 4.662 4.120 0.001 0.000 0.275 35 V C 0.479 176.655 176.094 0.137 0.000 1.036 35 V CA 0.019 62.418 62.300 0.164 0.000 0.889 35 V CB 1.513 33.429 31.823 0.155 0.000 0.985 35 V HN 1.061 nan 8.190 nan 0.000 0.459 36 S N 3.964 119.745 115.700 0.135 0.000 2.759 36 S HA 0.733 5.204 4.470 0.001 0.000 0.310 36 S C -0.617 174.130 174.600 0.244 0.000 1.123 36 S CA -0.857 57.450 58.200 0.179 0.000 0.959 36 S CB 1.805 65.098 63.200 0.155 0.000 1.172 36 S HN 0.925 nan 8.310 nan 0.000 0.539 37 H N -2.368 116.832 119.070 0.216 0.000 2.731 37 H HA 0.575 5.131 4.556 0.001 0.000 0.368 37 H C 0.663 176.104 175.328 0.188 0.000 1.168 37 H CA -0.539 55.653 56.048 0.241 0.000 1.181 37 H CB 1.530 31.513 29.762 0.369 0.000 1.743 37 H HN 0.688 nan 8.280 nan 0.000 0.547 38 T N -1.202 113.474 114.554 0.204 0.000 3.085 38 T HA 0.156 4.507 4.350 0.001 0.000 0.263 38 T C 1.569 176.289 174.700 0.034 0.000 1.127 38 T CA 0.437 62.629 62.100 0.153 0.000 1.103 38 T CB -0.251 68.678 68.868 0.102 0.000 0.921 38 T HN 1.089 nan 8.240 nan 0.000 0.510 39 A N -0.065 122.569 122.820 -0.310 0.000 3.396 39 A HA -0.037 4.283 4.320 0.001 0.000 0.267 39 A C 1.209 178.644 177.584 -0.249 0.000 1.139 39 A CA 1.426 53.150 52.037 -0.522 0.000 1.115 39 A CB -2.218 16.640 19.000 -0.237 0.000 1.133 39 A HN 1.124 nan 8.150 nan 0.000 0.920 40 G N -0.639 108.075 108.800 -0.144 0.000 3.075 40 G HA2 0.627 4.587 3.960 0.001 0.000 0.156 40 G HA3 0.627 4.587 3.960 0.001 0.000 0.156 40 G C 0.444 175.276 174.900 -0.114 0.000 1.403 40 G CA 0.700 45.735 45.100 -0.109 0.000 1.033 40 G HN 1.655 nan 8.290 nan 0.000 0.589 41 S N -0.154 115.478 115.700 -0.113 0.000 2.632 41 S HA 0.435 4.905 4.470 0.001 0.000 0.267 41 S C 0.188 174.714 174.600 -0.122 0.000 1.276 41 S CA -0.556 57.547 58.200 -0.162 0.000 0.998 41 S CB 0.819 63.887 63.200 -0.221 0.000 0.953 41 S HN 0.880 nan 8.310 nan 0.000 0.547 42 H N -1.593 117.428 119.070 -0.082 0.000 2.760 42 H HA 0.744 5.301 4.556 0.001 0.000 0.301 42 H C -0.244 175.069 175.328 -0.026 0.000 1.498 42 H CA -1.028 55.000 56.048 -0.032 0.000 1.525 42 H CB 0.463 30.221 29.762 -0.006 0.000 1.771 42 H HN 1.044 nan 8.280 nan 0.000 0.827 43 c N 0.028 118.702 118.600 0.124 0.000 2.947 43 c HA 0.219 4.790 4.570 0.001 0.000 0.401 43 c C -0.370 173.787 174.090 0.113 0.000 1.019 43 c CA -0.788 55.567 56.329 0.043 0.000 1.230 43 c CB 0.876 43.361 42.510 -0.041 0.000 1.644 43 c HN 0.970 nan 8.230 nan 0.000 0.523 44 D N 1.131 121.597 120.400 0.110 0.000 2.593 44 D HA 0.303 4.944 4.640 0.001 0.000 0.241 44 D C 0.224 176.574 176.300 0.083 0.000 1.257 44 D CA 0.203 54.271 54.000 0.113 0.000 0.828 44 D CB 0.433 41.311 40.800 0.130 0.000 1.049 44 D HN 1.028 nan 8.370 nan 0.000 0.490 45 T N -4.107 110.490 114.554 0.072 0.000 2.982 45 T HA 0.391 4.741 4.350 0.001 0.000 0.321 45 T C -2.567 172.181 174.700 0.081 0.000 1.229 45 T CA -1.512 60.629 62.100 0.068 0.000 1.044 45 T CB 2.430 71.329 68.868 0.051 0.000 1.184 45 T HN -0.424 nan 8.240 nan 0.000 0.477 46 P HA -0.126 nan 4.420 nan 0.000 0.217 46 P C 1.619 179.001 177.300 0.135 0.000 1.148 46 P CA 1.857 65.049 63.100 0.152 0.000 0.834 46 P CB -0.140 31.629 31.700 0.115 0.000 0.783 47 A N -0.080 122.791 122.820 0.084 0.000 1.855 47 A HA -0.174 4.147 4.320 0.001 0.000 0.215 47 A C 2.416 180.019 177.584 0.033 0.000 1.191 47 A CA 2.400 54.474 52.037 0.062 0.000 0.613 47 A CB -1.537 17.490 19.000 0.045 0.000 0.829 47 A HN 0.339 nan 8.150 nan 0.000 0.442 48 S N -0.702 115.008 115.700 0.017 0.000 2.356 48 S HA -0.204 4.267 4.470 0.001 0.000 0.223 48 S C 1.916 176.475 174.600 -0.068 0.000 1.032 48 S CA 1.473 59.661 58.200 -0.020 0.000 1.005 48 S CB -1.287 61.901 63.200 -0.019 0.000 0.867 48 S HN 0.553 nan 8.310 nan 0.000 0.449 49 c N 1.989 120.543 118.600 -0.076 0.000 2.446 49 c HA 0.371 4.941 4.570 0.001 0.000 0.279 49 c C 3.205 177.002 174.090 -0.487 0.000 1.366 49 c CA 0.281 56.460 56.329 -0.250 0.000 1.763 49 c CB -1.691 40.709 42.510 -0.182 0.000 1.929 49 c HN 0.756 nan 8.230 nan 0.000 0.509 50 A N 0.036 122.728 122.820 -0.214 0.000 2.014 50 A HA -0.168 4.153 4.320 0.001 0.000 0.218 50 A C 2.095 179.645 177.584 -0.055 0.000 1.163 50 A CA 1.715 53.685 52.037 -0.112 0.000 0.652 50 A CB -0.467 18.658 19.000 0.209 0.000 0.808 50 A HN 0.557 nan 8.150 nan 0.000 0.449 51 Q N -0.213 119.557 119.800 -0.050 0.000 2.123 51 Q HA -0.152 4.188 4.340 0.001 0.000 0.199 51 Q C 2.054 178.018 176.000 -0.059 0.000 0.966 51 Q CA 2.069 57.865 55.803 -0.012 0.000 0.845 51 Q CB -0.433 28.296 28.738 -0.014 0.000 0.907 51 Q HN 0.600 nan 8.270 nan 0.000 0.439 52 Q N 0.279 119.996 119.800 -0.138 0.000 1.967 52 Q HA -0.229 4.112 4.340 0.001 0.000 0.210 52 Q C 1.949 177.827 176.000 -0.204 0.000 1.005 52 Q CA 2.900 58.601 55.803 -0.170 0.000 0.862 52 Q CB -1.055 27.545 28.738 -0.230 0.000 0.939 52 Q HN 0.468 nan 8.270 nan 0.000 0.417 53 A N 0.034 122.622 122.820 -0.387 0.000 1.940 53 A HA -0.370 3.950 4.320 0.001 0.000 0.221 53 A C 2.106 179.507 177.584 -0.305 0.000 1.190 53 A CA 2.265 53.928 52.037 -0.624 0.000 0.647 53 A CB -0.975 17.280 19.000 -1.242 0.000 0.821 53 A HN 0.671 nan 8.150 nan 0.000 0.457 54 Q N -0.962 118.863 119.800 0.041 0.000 2.084 54 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 54 Q C 1.800 177.874 176.000 0.122 0.000 0.978 54 Q CA 1.576 57.555 55.803 0.292 0.000 0.844 54 Q CB -0.104 28.779 28.738 0.242 0.000 0.898 54 Q HN 0.728 nan 8.270 nan 0.000 0.426 55 N N -0.494 118.219 118.700 0.021 0.000 2.142 55 N HA -0.118 4.622 4.740 0.001 0.000 0.186 55 N C 1.755 177.262 175.510 -0.005 0.000 1.023 55 N CA 1.012 54.063 53.050 0.003 0.000 0.852 55 N CB -0.284 38.184 38.487 -0.032 0.000 0.998 55 N HN 0.065 nan 8.380 nan 0.000 0.424 56 V N 1.563 121.440 119.914 -0.060 0.000 2.307 56 V HA -0.209 3.912 4.120 0.001 0.000 0.245 56 V C 2.573 178.511 176.094 -0.260 0.000 1.045 56 V CA 1.539 63.763 62.300 -0.126 0.000 1.024 56 V CB -0.583 31.164 31.823 -0.125 0.000 0.651 56 V HN 0.370 nan 8.190 nan 0.000 0.449 57 Q N -0.301 119.443 119.800 -0.093 0.000 2.096 57 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 57 Q C 2.478 178.512 176.000 0.056 0.000 0.982 57 Q CA 2.147 57.966 55.803 0.027 0.000 0.850 57 Q CB -0.233 28.690 28.738 0.308 0.000 0.901 57 Q HN 0.608 nan 8.270 nan 0.000 0.422 58 S N -0.547 115.199 115.700 0.077 0.000 2.359 58 S HA -0.210 4.261 4.470 0.001 0.000 0.224 58 S C 1.809 176.481 174.600 0.121 0.000 1.035 58 S CA 1.309 59.562 58.200 0.087 0.000 1.018 58 S CB -0.613 62.631 63.200 0.073 0.000 0.876 58 S HN 0.653 nan 8.310 nan 0.000 0.448 59 Y N 2.158 122.439 120.300 -0.032 0.000 2.097 59 Y HA -0.179 4.371 4.550 -0.000 0.000 0.282 59 Y C 2.132 178.036 175.900 0.006 0.000 1.152 59 Y CA 2.193 60.285 58.100 -0.014 0.000 1.136 59 Y CB -1.417 37.048 38.460 0.008 0.000 0.975 59 Y HN 0.579 nan 8.280 nan 0.000 0.498 60 H N -1.804 117.109 119.070 -0.260 0.000 2.357 60 H HA -0.101 4.456 4.556 0.000 0.000 0.301 60 H C 2.256 177.438 175.328 -0.244 0.000 1.082 60 H CA 1.302 57.054 56.048 -0.494 0.000 1.342 60 H CB 0.064 29.700 29.762 -0.211 0.000 1.389 60 H HN 0.247 nan 8.280 nan 0.000 0.511 61 V N 0.558 120.527 119.914 0.092 0.000 2.331 61 V HA -0.112 4.009 4.120 0.001 0.000 0.242 61 V C 2.466 178.590 176.094 0.051 0.000 1.034 61 V CA 1.182 63.543 62.300 0.102 0.000 1.027 61 V CB -0.224 31.666 31.823 0.113 0.000 0.667 61 V HN 0.283 nan 8.190 nan 0.000 0.457 62 R N 0.104 120.634 120.500 0.050 0.000 2.093 62 R HA -0.018 4.322 4.340 0.001 0.000 0.224 62 R C 1.914 178.231 176.300 0.029 0.000 1.101 62 R CA 1.592 57.717 56.100 0.042 0.000 0.979 62 R CB -0.179 30.149 30.300 0.047 0.000 0.877 62 R HN 0.611 nan 8.270 nan 0.000 0.441 63 N N -0.342 118.379 118.700 0.035 0.000 2.333 63 N HA 0.046 4.786 4.740 0.001 0.000 0.183 63 N C 1.526 176.992 175.510 -0.073 0.000 1.030 63 N CA 0.412 53.481 53.050 0.032 0.000 0.867 63 N CB 0.123 38.705 38.487 0.159 0.000 1.027 63 N HN 0.018 nan 8.380 nan 0.000 0.435 64 L N 0.109 121.175 121.223 -0.261 0.000 2.552 64 L HA 0.204 4.544 4.340 0.001 0.000 0.227 64 L C 0.953 177.680 176.870 -0.237 0.000 1.146 64 L CA 0.285 54.849 54.840 -0.460 0.000 0.858 64 L CB -0.577 40.748 42.059 -1.224 0.000 0.969 64 L HN 0.328 nan 8.230 nan 0.000 0.451 65 G N -1.087 107.670 108.800 -0.071 0.000 2.179 65 G HA2 -0.255 3.706 3.960 0.001 0.000 0.257 65 G HA3 -0.255 3.706 3.960 0.001 0.000 0.257 65 G C -0.152 174.895 174.900 0.246 0.000 1.010 65 G CA -0.264 44.884 45.100 0.080 0.000 0.736 65 G HN 0.193 nan 8.290 nan 0.000 0.513 66 W N -0.696 120.590 121.300 -0.024 0.000 2.215 66 W HA 0.517 5.177 4.660 -0.000 0.000 0.342 66 W C 1.983 178.499 176.519 -0.006 0.000 1.237 66 W CA -0.998 56.329 57.345 -0.031 0.000 1.283 66 W CB -0.026 29.399 29.460 -0.059 0.000 1.131 66 W HN 0.513 nan 8.180 nan 0.000 0.606 67 c N -1.150 117.549 118.600 0.165 0.000 2.437 67 c HA 0.041 4.612 4.570 0.001 0.000 0.283 67 c C 0.343 174.493 174.090 0.101 0.000 1.424 67 c CA 0.797 57.179 56.329 0.088 0.000 1.782 67 c CB -1.249 41.272 42.510 0.019 0.000 1.833 67 c HN 0.610 nan 8.230 nan 0.000 0.532 68 D N -2.112 118.383 120.400 0.159 0.000 2.808 68 D HA 0.210 4.850 4.640 0.001 0.000 0.294 68 D C -0.966 175.488 176.300 0.257 0.000 1.278 68 D CA -0.346 53.752 54.000 0.163 0.000 0.756 68 D CB 1.189 42.048 40.800 0.098 0.000 1.271 68 D HN 0.078 nan 8.370 nan 0.000 0.425 69 V N 1.330 121.395 119.914 0.251 0.000 2.814 69 V HA 0.379 4.499 4.120 0.001 0.000 0.307 69 V C 1.606 177.881 176.094 0.303 0.000 1.089 69 V CA 1.562 64.034 62.300 0.286 0.000 1.212 69 V CB 0.997 32.939 31.823 0.199 0.000 0.912 69 V HN 0.715 nan 8.190 nan 0.000 0.497 70 G N 5.176 114.249 108.800 0.455 0.000 2.422 70 G HA2 -0.123 3.838 3.960 0.001 0.000 0.218 70 G HA3 -0.123 3.838 3.960 0.001 0.000 0.218 70 G C 0.360 175.242 174.900 -0.031 0.000 1.140 70 G CA 0.368 45.514 45.100 0.076 0.000 0.775 70 G HN 0.741 nan 8.290 nan 0.000 0.545 71 Y N 0.055 120.504 120.300 0.248 0.000 2.301 71 Y HA 0.261 4.811 4.550 0.001 0.000 0.328 71 Y C 1.418 177.284 175.900 -0.058 0.000 1.242 71 Y CA -0.597 57.546 58.100 0.072 0.000 1.323 71 Y CB 0.834 39.316 38.460 0.035 0.000 1.266 71 Y HN -0.064 nan 8.280 nan 0.000 0.527 72 N N 0.643 119.334 118.700 -0.015 0.000 2.250 72 N HA 0.049 4.789 4.740 0.001 0.000 0.181 72 N C -1.117 173.919 175.510 -0.789 0.000 1.017 72 N CA 0.950 53.792 53.050 -0.346 0.000 0.866 72 N CB 0.144 38.483 38.487 -0.246 0.000 0.985 72 N HN 0.380 nan 8.380 nan 0.000 0.429 73 F N -0.821 119.064 119.950 -0.109 0.000 2.631 73 F HA 0.507 5.035 4.527 0.002 0.000 0.308 73 F C -1.121 174.591 175.800 -0.145 0.000 1.097 73 F CA -1.068 56.838 58.000 -0.157 0.000 0.952 73 F CB 1.413 40.236 39.000 -0.295 0.000 1.307 73 F HN -0.329 nan 8.300 nan 0.000 0.450 74 L N 3.486 124.736 121.223 0.044 0.000 2.362 74 L HA 0.604 4.944 4.340 0.001 0.000 0.271 74 L C -1.012 175.801 176.870 -0.094 0.000 1.002 74 L CA -0.547 54.231 54.840 -0.104 0.000 0.818 74 L CB 1.835 43.797 42.059 -0.163 0.000 1.298 74 L HN 0.313 nan 8.230 nan 0.000 0.420 75 I N 1.767 122.183 120.570 -0.257 0.000 2.355 75 I HA 0.491 4.662 4.170 0.001 0.000 0.288 75 I C 0.603 176.652 176.117 -0.114 0.000 0.999 75 I CA -0.294 60.822 61.300 -0.307 0.000 1.163 75 I CB 1.081 38.523 38.000 -0.929 0.000 1.316 75 I HN 0.637 nan 8.210 nan 0.000 0.454 76 G N 4.133 112.970 108.800 0.062 0.000 2.412 76 G HA2 0.355 4.315 3.960 0.001 0.000 0.318 76 G HA3 0.355 4.315 3.960 0.001 0.000 0.318 76 G C 0.432 175.405 174.900 0.121 0.000 1.146 76 G CA -0.349 44.805 45.100 0.090 0.000 0.882 76 G HN 0.693 nan 8.290 nan 0.000 0.501 77 E N 0.284 120.578 120.200 0.157 0.000 2.515 77 E HA -0.112 4.238 4.350 0.001 0.000 0.201 77 E C 0.961 177.637 176.600 0.128 0.000 1.071 77 E CA 0.690 57.190 56.400 0.168 0.000 0.880 77 E CB 0.281 30.103 29.700 0.203 0.000 0.828 77 E HN 0.671 nan 8.360 nan 0.000 0.540 78 D N -0.482 119.994 120.400 0.126 0.000 2.324 78 D HA -0.004 4.636 4.640 0.001 0.000 0.235 78 D C 1.234 177.587 176.300 0.089 0.000 1.095 78 D CA 0.617 54.683 54.000 0.111 0.000 0.871 78 D CB -0.140 40.741 40.800 0.134 0.000 0.906 78 D HN 0.136 nan 8.370 nan 0.000 0.522 79 G N -0.179 108.670 108.800 0.082 0.000 2.155 79 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 79 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 79 G C -0.003 174.905 174.900 0.014 0.000 0.983 79 G CA 0.517 45.645 45.100 0.046 0.000 0.676 79 G HN 0.440 nan 8.290 nan 0.000 0.528 80 L N -0.101 121.142 121.223 0.034 0.000 2.330 80 L HA 0.717 5.057 4.340 0.001 0.000 0.271 80 L C 0.438 177.250 176.870 -0.097 0.000 1.013 80 L CA -1.385 53.415 54.840 -0.067 0.000 0.816 80 L CB 2.027 44.000 42.059 -0.144 0.000 1.287 80 L HN -0.091 nan 8.230 nan 0.000 0.435 81 V N 1.476 121.260 119.914 -0.216 0.000 2.427 81 V HA 0.314 4.435 4.120 0.001 0.000 0.286 81 V C -0.868 175.050 176.094 -0.294 0.000 1.034 81 V CA -0.489 61.713 62.300 -0.163 0.000 0.893 81 V CB 1.259 32.984 31.823 -0.163 0.000 0.982 81 V HN 0.393 nan 8.190 nan 0.000 0.452 82 Y N 1.919 122.183 120.300 -0.061 0.000 2.341 82 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 82 Y C 0.610 176.544 175.900 0.056 0.000 1.014 82 Y CA -0.477 57.571 58.100 -0.087 0.000 1.111 82 Y CB 1.306 39.516 38.460 -0.417 0.000 1.194 82 Y HN 0.619 nan 8.280 nan 0.000 0.462 83 E N 2.274 122.656 120.200 0.303 0.000 2.366 83 E HA 0.242 4.593 4.350 0.001 0.000 0.266 83 E C 0.068 176.817 176.600 0.248 0.000 1.015 83 E CA 0.075 56.612 56.400 0.230 0.000 0.906 83 E CB 0.634 30.476 29.700 0.236 0.000 0.979 83 E HN 0.962 nan 8.360 nan 0.000 0.443 84 G N 3.780 112.502 108.800 -0.131 0.000 3.441 84 G HA2 0.051 4.011 3.960 0.001 0.000 0.195 84 G HA3 0.051 4.011 3.960 0.001 0.000 0.195 84 G C 0.647 175.478 174.900 -0.115 0.000 1.633 84 G CA -0.355 44.742 45.100 -0.005 0.000 0.895 84 G HN 0.550 nan 8.290 nan 0.000 0.654 85 R N 0.287 120.687 120.500 -0.168 0.000 2.280 85 R HA 0.225 4.565 4.340 0.001 0.000 0.207 85 R C 1.363 177.508 176.300 -0.258 0.000 1.043 85 R CA 0.659 56.678 56.100 -0.136 0.000 1.006 85 R CB -0.389 29.874 30.300 -0.063 0.000 0.885 85 R HN 0.817 nan 8.270 nan 0.000 0.467 86 G N 0.011 108.431 108.800 -0.633 0.000 2.725 86 G HA2 -0.292 3.668 3.960 0.001 0.000 0.220 86 G HA3 -0.292 3.668 3.960 0.001 0.000 0.220 86 G C 0.070 174.742 174.900 -0.379 0.000 1.357 86 G CA -0.109 44.530 45.100 -0.767 0.000 0.866 86 G HN 0.405 nan 8.290 nan 0.000 0.548 87 W N 0.159 121.525 121.300 0.109 0.000 2.467 87 W HA 0.092 4.753 4.660 0.001 0.000 0.275 87 W C 2.367 178.944 176.519 0.095 0.000 1.239 87 W CA 0.702 58.165 57.345 0.197 0.000 1.266 87 W CB 0.013 29.593 29.460 0.200 0.000 1.112 87 W HN 0.470 nan 8.180 nan 0.000 0.576 88 N N -0.310 118.551 118.700 0.268 0.000 2.236 88 N HA 0.083 4.824 4.740 0.001 0.000 0.196 88 N C 0.077 175.648 175.510 0.101 0.000 1.114 88 N CA 0.612 53.764 53.050 0.169 0.000 0.859 88 N CB 0.848 39.417 38.487 0.137 0.000 0.982 88 N HN -0.024 nan 8.380 nan 0.000 0.493 89 I N 1.308 121.920 120.570 0.070 0.000 2.433 89 I HA 0.197 4.368 4.170 0.001 0.000 0.292 89 I C 0.565 176.707 176.117 0.042 0.000 1.001 89 I CA -0.905 60.417 61.300 0.037 0.000 1.119 89 I CB 2.160 40.163 38.000 0.006 0.000 1.289 89 I HN -0.183 nan 8.210 nan 0.000 0.438 90 K N 3.871 124.290 120.400 0.031 0.000 2.447 90 K HA 0.276 4.596 4.320 0.001 0.000 0.281 90 K C 0.416 177.020 176.600 0.006 0.000 1.031 90 K CA 0.046 56.351 56.287 0.030 0.000 1.019 90 K CB 0.626 33.121 32.500 -0.007 0.000 0.918 90 K HN 0.894 nan 8.250 nan 0.000 0.476 91 G N 1.934 110.778 108.800 0.073 0.000 2.543 91 G HA2 0.547 4.508 3.960 0.001 0.000 0.290 91 G HA3 0.547 4.508 3.960 0.001 0.000 0.290 91 G C -1.074 173.743 174.900 -0.138 0.000 1.310 91 G CA -0.546 44.606 45.100 0.086 0.000 1.025 91 G HN 0.699 nan 8.290 nan 0.000 0.502 92 A N -0.465 122.230 122.820 -0.209 0.000 2.943 92 A HA 0.617 4.938 4.320 0.001 0.000 0.327 92 A C -0.127 177.284 177.584 -0.288 0.000 1.141 92 A CA -0.259 51.481 52.037 -0.495 0.000 0.773 92 A CB 0.001 18.363 19.000 -1.063 0.000 1.143 92 A HN 1.063 nan 8.150 nan 0.000 0.463 93 H N -2.052 116.960 119.070 -0.097 0.000 3.876 93 H HA 0.556 5.113 4.556 0.000 0.000 0.262 93 H C 0.467 175.781 175.328 -0.023 0.000 1.158 93 H CA 0.658 56.692 56.048 -0.022 0.000 1.170 93 H CB 0.517 30.331 29.762 0.088 0.000 1.528 93 H HN 0.573 nan 8.280 nan 0.000 0.689 94 A N 0.878 123.530 122.820 -0.280 0.000 2.592 94 A HA 0.698 5.018 4.320 0.001 0.000 0.290 94 A C 1.087 178.734 177.584 0.106 0.000 0.998 94 A CA 0.155 52.207 52.037 0.025 0.000 0.983 94 A CB -0.400 18.665 19.000 0.108 0.000 1.240 94 A HN 1.054 nan 8.150 nan 0.000 0.535 95 G N 0.087 108.901 108.800 0.023 0.000 2.828 95 G HA2 -0.130 3.830 3.960 0.001 0.000 0.463 95 G HA3 -0.130 3.830 3.960 0.001 0.000 0.463 95 G C -1.467 173.437 174.900 0.007 0.000 1.394 95 G CA -0.229 44.896 45.100 0.042 0.000 0.862 95 G HN 0.077 nan 8.290 nan 0.000 0.540 96 P HA -0.127 nan 4.420 nan 0.000 0.214 96 P C 2.213 179.471 177.300 -0.070 0.000 1.169 96 P CA 3.009 66.083 63.100 -0.044 0.000 0.908 96 P CB -0.227 31.452 31.700 -0.034 0.000 0.791 97 T N -2.173 112.331 114.554 -0.083 0.000 2.708 97 T HA -0.178 4.172 4.350 0.001 0.000 0.266 97 T C 1.526 175.997 174.700 -0.383 0.000 1.037 97 T CA 1.565 63.511 62.100 -0.256 0.000 1.146 97 T CB -0.954 67.723 68.868 -0.318 0.000 0.865 97 T HN 0.198 nan 8.240 nan 0.000 0.435 98 W N 1.530 122.794 121.300 -0.061 0.000 2.523 98 W HA 0.148 4.808 4.660 0.000 0.000 0.278 98 W C 2.360 178.852 176.519 -0.045 0.000 1.236 98 W CA -0.320 56.995 57.345 -0.050 0.000 1.306 98 W CB -0.462 28.979 29.460 -0.031 0.000 1.101 98 W HN 0.130 nan 8.180 nan 0.000 0.577 99 N N 0.845 119.566 118.700 0.034 0.000 2.036 99 N HA -0.173 4.567 4.740 0.001 0.000 0.195 99 N C -0.812 174.709 175.510 0.018 0.000 1.037 99 N CA 1.901 54.890 53.050 -0.101 0.000 0.855 99 N CB -2.140 36.224 38.487 -0.206 0.000 1.033 99 N HN 0.126 nan 8.380 nan 0.000 0.423 100 P HA 0.001 nan 4.420 nan 0.000 0.242 100 P C 0.891 178.231 177.300 0.065 0.000 1.197 100 P CA 0.939 64.048 63.100 0.016 0.000 0.765 100 P CB -0.146 31.538 31.700 -0.027 0.000 0.936 101 I N -4.041 116.597 120.570 0.115 0.000 3.994 101 I HA 0.335 4.506 4.170 0.001 0.000 0.323 101 I C -0.218 176.116 176.117 0.363 0.000 1.501 101 I CA -0.550 60.865 61.300 0.191 0.000 1.112 101 I CB 0.465 38.544 38.000 0.131 0.000 1.254 101 I HN -0.178 nan 8.210 nan 0.000 0.495 102 S N 0.562 116.485 115.700 0.372 0.000 2.685 102 S HA 0.700 5.171 4.470 0.001 0.000 0.282 102 S C -0.996 173.848 174.600 0.406 0.000 1.159 102 S CA -0.760 57.719 58.200 0.464 0.000 0.833 102 S CB 2.522 66.077 63.200 0.593 0.000 1.151 102 S HN 0.091 nan 8.310 nan 0.000 0.485 103 I N 1.561 122.342 120.570 0.352 0.000 2.362 103 I HA 0.479 4.649 4.170 0.001 0.000 0.289 103 I C 0.582 176.735 176.117 0.060 0.000 0.994 103 I CA -0.228 61.222 61.300 0.251 0.000 1.158 103 I CB 0.950 39.141 38.000 0.317 0.000 1.315 103 I HN 1.019 nan 8.210 nan 0.000 0.451 104 G N 7.795 116.393 108.800 -0.338 0.000 2.377 104 G HA2 0.608 4.569 3.960 0.001 0.000 0.316 104 G HA3 0.608 4.569 3.960 0.001 0.000 0.316 104 G C -0.345 174.431 174.900 -0.206 0.000 1.115 104 G CA -0.386 44.270 45.100 -0.740 0.000 0.952 104 G HN 0.624 nan 8.290 nan 0.000 0.441 105 I N 0.313 120.847 120.570 -0.060 0.000 2.441 105 I HA 0.798 4.969 4.170 0.001 0.000 0.295 105 I C -0.457 175.614 176.117 -0.077 0.000 0.994 105 I CA -0.756 60.527 61.300 -0.028 0.000 1.144 105 I CB 2.501 40.502 38.000 0.001 0.000 1.314 105 I HN 0.291 nan 8.210 nan 0.000 0.445 106 S N 5.543 121.098 115.700 -0.243 0.000 2.561 106 S HA 0.624 5.094 4.470 0.001 0.000 0.303 106 S C -0.930 173.568 174.600 -0.170 0.000 1.110 106 S CA -0.464 57.545 58.200 -0.318 0.000 1.034 106 S CB 0.698 63.194 63.200 -1.173 0.000 1.010 106 S HN 0.465 nan 8.310 nan 0.000 0.482 107 F N 3.931 123.834 119.950 -0.079 0.000 2.438 107 F HA 0.387 4.914 4.527 0.001 0.000 0.356 107 F C 0.915 176.799 175.800 0.140 0.000 1.099 107 F CA -0.435 57.563 58.000 -0.003 0.000 1.185 107 F CB 0.819 39.721 39.000 -0.163 0.000 1.115 107 F HN 0.426 nan 8.300 nan 0.000 0.526 108 M N 4.197 123.923 119.600 0.209 0.000 2.618 108 M HA 0.407 4.887 4.480 0.001 0.000 0.322 108 M C 0.523 176.987 176.300 0.273 0.000 1.471 108 M CA 0.298 55.687 55.300 0.148 0.000 1.450 108 M CB -0.534 32.056 32.600 -0.016 0.000 1.444 108 M HN 0.823 nan 8.290 nan 0.000 0.471 109 G N 1.758 110.694 108.800 0.226 0.000 2.327 109 G HA2 0.030 3.991 3.960 0.001 0.000 0.291 109 G HA3 0.030 3.991 3.960 0.001 0.000 0.291 109 G C -2.050 172.674 174.900 -0.293 0.000 1.290 109 G CA -0.866 44.213 45.100 -0.035 0.000 0.857 109 G HN 0.497 nan 8.290 nan 0.000 0.520 110 N N -0.153 118.199 118.700 -0.581 0.000 2.531 110 N HA 0.414 5.154 4.740 0.001 0.000 0.268 110 N C -1.227 173.970 175.510 -0.522 0.000 1.023 110 N CA -0.446 52.314 53.050 -0.483 0.000 0.896 110 N CB 1.182 39.486 38.487 -0.304 0.000 1.233 110 N HN 0.443 nan 8.380 nan 0.000 0.512 111 Y N 2.790 123.262 120.300 0.285 0.000 2.867 111 Y HA 0.213 4.763 4.550 0.000 0.000 0.351 111 Y C 1.452 177.404 175.900 0.086 0.000 1.046 111 Y CA -0.421 57.756 58.100 0.128 0.000 1.520 111 Y CB 0.449 38.933 38.460 0.040 0.000 1.337 111 Y HN 0.508 nan 8.280 nan 0.000 0.525 112 M N 0.824 120.500 119.600 0.127 0.000 2.193 112 M HA -0.035 4.446 4.480 0.001 0.000 0.265 112 M C 0.658 176.982 176.300 0.039 0.000 1.071 112 M CA 1.854 57.205 55.300 0.085 0.000 1.140 112 M CB 0.226 32.867 32.600 0.067 0.000 1.369 112 M HN 0.208 nan 8.290 nan 0.000 0.423 113 N N -0.398 118.312 118.700 0.017 0.000 2.305 113 N HA 0.169 4.909 4.740 0.001 0.000 0.248 113 N C -0.607 174.902 175.510 -0.003 0.000 1.290 113 N CA -0.036 53.017 53.050 0.005 0.000 0.873 113 N CB 1.032 39.516 38.487 -0.005 0.000 1.261 113 N HN 0.231 nan 8.380 nan 0.000 0.504 114 R N 1.468 121.973 120.500 0.008 0.000 2.522 114 R HA 0.332 4.673 4.340 0.001 0.000 0.283 114 R C -1.111 175.279 176.300 0.150 0.000 1.074 114 R CA -0.476 55.628 56.100 0.006 0.000 0.925 114 R CB 1.877 32.108 30.300 -0.114 0.000 1.205 114 R HN -0.087 nan 8.270 nan 0.000 0.436 115 V N 1.595 121.588 119.914 0.131 0.000 2.716 115 V HA 0.669 4.789 4.120 0.001 0.000 0.304 115 V C -2.462 173.743 176.094 0.185 0.000 1.053 115 V CA -2.378 60.009 62.300 0.144 0.000 0.984 115 V CB 1.062 32.902 31.823 0.027 0.000 1.021 115 V HN 0.656 nan 8.190 nan 0.000 0.467 116 P HA 0.303 nan 4.420 nan 0.000 0.271 116 P C -2.566 174.778 177.300 0.074 0.000 1.218 116 P CA -1.002 62.111 63.100 0.023 0.000 0.780 116 P CB -0.141 31.401 31.700 -0.264 0.000 0.901 117 P HA 0.128 nan 4.420 nan 0.000 0.272 117 P C -2.100 175.250 177.300 0.084 0.000 1.230 117 P CA -1.581 61.567 63.100 0.081 0.000 0.788 117 P CB -0.141 31.607 31.700 0.080 0.000 0.949 118 P HA -0.175 nan 4.420 nan 0.000 0.217 118 P C 1.525 178.866 177.300 0.068 0.000 1.148 118 P CA 1.818 64.956 63.100 0.064 0.000 0.834 118 P CB -0.206 31.521 31.700 0.044 0.000 0.783 119 R N -0.913 119.626 120.500 0.065 0.000 2.235 119 R HA 0.149 4.489 4.340 0.001 0.000 0.213 119 R C 1.850 178.191 176.300 0.068 0.000 1.059 119 R CA 1.261 57.394 56.100 0.055 0.000 0.997 119 R CB -0.894 29.434 30.300 0.047 0.000 0.884 119 R HN 0.059 nan 8.270 nan 0.000 0.462 120 A N 1.834 124.722 122.820 0.112 0.000 1.903 120 A HA 0.124 4.445 4.320 0.001 0.000 0.213 120 A C 2.223 179.942 177.584 0.225 0.000 1.185 120 A CA 0.379 52.506 52.037 0.150 0.000 0.628 120 A CB -0.236 18.907 19.000 0.238 0.000 0.830 120 A HN 0.235 nan 8.150 nan 0.000 0.446 121 L N -0.853 120.525 121.223 0.259 0.000 2.093 121 L HA -0.140 4.200 4.340 0.001 0.000 0.208 121 L C 2.812 179.756 176.870 0.122 0.000 1.085 121 L CA 1.139 56.159 54.840 0.299 0.000 0.755 121 L CB -0.490 41.712 42.059 0.238 0.000 0.904 121 L HN 0.347 nan 8.230 nan 0.000 0.435 122 R N -0.000 120.534 120.500 0.057 0.000 2.092 122 R HA -0.098 4.243 4.340 0.001 0.000 0.231 122 R C 2.471 178.751 176.300 -0.034 0.000 1.119 122 R CA 1.219 57.313 56.100 -0.009 0.000 0.970 122 R CB -0.416 29.881 30.300 -0.004 0.000 0.864 122 R HN 0.337 nan 8.270 nan 0.000 0.440 123 A N 1.439 124.246 122.820 -0.022 0.000 1.883 123 A HA -0.169 4.151 4.320 0.001 0.000 0.217 123 A C 2.392 179.911 177.584 -0.108 0.000 1.186 123 A CA 1.883 53.879 52.037 -0.069 0.000 0.624 123 A CB -0.715 18.240 19.000 -0.075 0.000 0.822 123 A HN 0.401 nan 8.150 nan 0.000 0.444 124 A N -1.047 121.721 122.820 -0.086 0.000 1.877 124 A HA -0.202 4.118 4.320 0.001 0.000 0.216 124 A C 2.149 179.672 177.584 -0.102 0.000 1.186 124 A CA 1.637 53.629 52.037 -0.075 0.000 0.620 124 A CB -0.571 18.537 19.000 0.181 0.000 0.822 124 A HN 0.587 nan 8.150 nan 0.000 0.443 125 Q N -0.476 119.221 119.800 -0.172 0.000 2.124 125 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 125 Q C 1.998 177.903 176.000 -0.159 0.000 0.977 125 Q CA 1.403 57.039 55.803 -0.278 0.000 0.850 125 Q CB -0.458 28.064 28.738 -0.360 0.000 0.901 125 Q HN 0.825 nan 8.270 nan 0.000 0.429 126 N N 0.714 119.342 118.700 -0.120 0.000 2.188 126 N HA -0.145 4.595 4.740 0.001 0.000 0.184 126 N C 1.976 177.434 175.510 -0.087 0.000 1.018 126 N CA 0.468 53.464 53.050 -0.091 0.000 0.858 126 N CB 0.123 38.565 38.487 -0.075 0.000 0.989 126 N HN 0.122 nan 8.380 nan 0.000 0.426 127 L N 1.618 122.773 121.223 -0.114 0.000 2.046 127 L HA -0.080 4.261 4.340 0.001 0.000 0.208 127 L C 2.141 179.005 176.870 -0.009 0.000 1.077 127 L CA 1.326 56.093 54.840 -0.122 0.000 0.747 127 L CB -0.481 41.395 42.059 -0.304 0.000 0.896 127 L HN 0.175 nan 8.230 nan 0.000 0.432 128 L N -0.702 120.479 121.223 -0.070 0.000 2.093 128 L HA -0.112 4.228 4.340 0.001 0.000 0.208 128 L C 2.703 179.466 176.870 -0.179 0.000 1.085 128 L CA 1.023 55.781 54.840 -0.136 0.000 0.755 128 L CB -1.093 40.860 42.059 -0.176 0.000 0.904 128 L HN 0.363 nan 8.230 nan 0.000 0.435 129 A N -0.591 122.167 122.820 -0.103 0.000 1.933 129 A HA -0.267 4.053 4.320 0.001 0.000 0.218 129 A C 2.514 180.030 177.584 -0.113 0.000 1.175 129 A CA 1.763 53.754 52.037 -0.078 0.000 0.628 129 A CB -1.174 17.794 19.000 -0.053 0.000 0.814 129 A HN 0.604 nan 8.150 nan 0.000 0.444 130 c N -0.436 118.103 118.600 -0.102 0.000 2.446 130 c HA 0.069 4.640 4.570 0.001 0.000 0.277 130 c C 2.913 176.832 174.090 -0.286 0.000 1.275 130 c CA 1.161 57.423 56.329 -0.112 0.000 1.727 130 c CB -1.593 40.908 42.510 -0.015 0.000 2.010 130 c HN 0.591 nan 8.230 nan 0.000 0.486 131 G N 0.373 108.910 108.800 -0.438 0.000 2.469 131 G HA2 -0.183 3.777 3.960 0.001 0.000 0.219 131 G HA3 -0.183 3.777 3.960 0.001 0.000 0.219 131 G C 1.727 176.236 174.900 -0.651 0.000 1.150 131 G CA 1.520 45.965 45.100 -1.091 0.000 0.763 131 G HN 0.484 nan 8.290 nan 0.000 0.561 132 V N 1.462 121.146 119.914 -0.384 0.000 2.358 132 V HA -0.083 4.037 4.120 0.001 0.000 0.246 132 V C 3.330 179.311 176.094 -0.188 0.000 1.047 132 V CA 1.904 64.069 62.300 -0.224 0.000 1.035 132 V CB -0.862 30.907 31.823 -0.089 0.000 0.658 132 V HN 0.483 nan 8.190 nan 0.000 0.452 133 A N -0.306 122.409 122.820 -0.175 0.000 1.940 133 A HA -0.169 4.151 4.320 0.001 0.000 0.219 133 A C 2.126 179.616 177.584 -0.156 0.000 1.176 133 A CA 1.803 53.760 52.037 -0.132 0.000 0.631 133 A CB -0.513 18.423 19.000 -0.107 0.000 0.814 133 A HN 0.537 nan 8.150 nan 0.000 0.446 134 L N -1.726 119.352 121.223 -0.242 0.000 2.558 134 L HA 0.184 4.524 4.340 0.001 0.000 0.225 134 L C 1.781 178.510 176.870 -0.235 0.000 1.128 134 L CA 0.536 55.227 54.840 -0.248 0.000 0.868 134 L CB -0.147 41.690 42.059 -0.370 0.000 1.006 134 L HN 0.596 nan 8.230 nan 0.000 0.454 135 G N -0.365 108.295 108.800 -0.233 0.000 2.179 135 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 135 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 135 G C 1.053 175.825 174.900 -0.213 0.000 0.977 135 G CA 0.521 45.516 45.100 -0.175 0.000 0.641 135 G HN 0.418 nan 8.290 nan 0.000 0.533 136 A N -0.799 121.794 122.820 -0.378 0.000 1.968 136 A HA 0.587 4.908 4.320 0.001 0.000 0.217 136 A C 1.228 178.647 177.584 -0.275 0.000 1.169 136 A CA 1.340 53.134 52.037 -0.405 0.000 0.638 136 A CB 0.055 18.477 19.000 -0.962 0.000 0.812 136 A HN 0.758 nan 8.150 nan 0.000 0.446 137 L N -0.739 120.286 121.223 -0.329 0.000 2.341 137 L HA 0.423 4.764 4.340 0.001 0.000 0.267 137 L C 0.007 176.819 176.870 -0.097 0.000 1.009 137 L CA -1.033 53.689 54.840 -0.197 0.000 0.819 137 L CB 1.754 43.599 42.059 -0.356 0.000 1.323 137 L HN 0.175 nan 8.230 nan 0.000 0.425 138 R N 0.071 120.571 120.500 0.001 0.000 2.594 138 R HA 0.074 4.415 4.340 0.001 0.000 0.272 138 R C 1.254 177.619 176.300 0.109 0.000 1.074 138 R CA 0.177 56.298 56.100 0.034 0.000 1.105 138 R CB 0.934 31.251 30.300 0.028 0.000 1.008 138 R HN 0.819 nan 8.270 nan 0.000 0.472 139 S N 1.237 116.980 115.700 0.071 0.000 2.419 139 S HA -0.169 4.301 4.470 0.001 0.000 0.235 139 S C 0.952 175.645 174.600 0.155 0.000 1.019 139 S CA 1.300 59.562 58.200 0.103 0.000 0.982 139 S CB -0.229 63.005 63.200 0.056 0.000 0.789 139 S HN 0.785 nan 8.310 nan 0.000 0.490 140 N N 0.933 119.697 118.700 0.107 0.000 2.538 140 N HA 0.121 4.862 4.740 0.001 0.000 0.291 140 N C -0.245 175.296 175.510 0.052 0.000 1.323 140 N CA -0.980 52.119 53.050 0.082 0.000 0.934 140 N CB -1.056 37.447 38.487 0.027 0.000 1.255 140 N HN 0.666 nan 8.380 nan 0.000 0.509 141 Y N 0.044 120.371 120.300 0.044 0.000 2.511 141 Y HA 0.350 4.901 4.550 0.001 0.000 0.347 141 Y C -0.165 175.802 175.900 0.112 0.000 1.257 141 Y CA -0.748 57.341 58.100 -0.019 0.000 1.469 141 Y CB 0.524 38.941 38.460 -0.072 0.000 1.353 141 Y HN 0.050 nan 8.280 nan 0.000 0.617 142 E N 1.876 122.190 120.200 0.190 0.000 2.187 142 E HA 0.518 4.869 4.350 0.001 0.000 0.268 142 E C -1.376 175.472 176.600 0.413 0.000 0.896 142 E CA -1.168 55.363 56.400 0.219 0.000 0.766 142 E CB 2.590 32.436 29.700 0.243 0.000 1.142 142 E HN 0.498 nan 8.360 nan 0.000 0.408 143 V N 3.641 123.762 119.914 0.345 0.000 2.439 143 V HA 0.277 4.398 4.120 0.001 0.000 0.282 143 V C 0.033 176.224 176.094 0.163 0.000 1.039 143 V CA -0.515 62.022 62.300 0.394 0.000 0.913 143 V CB 1.089 33.249 31.823 0.561 0.000 0.983 143 V HN 0.531 nan 8.190 nan 0.000 0.460 144 K N 2.730 123.220 120.400 0.151 0.000 2.328 144 K HA 0.591 4.912 4.320 0.001 0.000 0.246 144 K C 0.103 176.806 176.600 0.172 0.000 0.955 144 K CA -0.496 55.804 56.287 0.022 0.000 0.817 144 K CB 2.498 34.873 32.500 -0.208 0.000 1.208 144 K HN 0.804 nan 8.250 nan 0.000 0.432 145 G N -0.236 108.744 108.800 0.300 0.000 2.476 145 G HA2 0.057 4.018 3.960 0.001 0.000 0.269 145 G HA3 0.057 4.018 3.960 0.001 0.000 0.269 145 G C 0.706 175.713 174.900 0.178 0.000 1.195 145 G CA -0.155 45.131 45.100 0.309 0.000 0.843 145 G HN 0.855 nan 8.290 nan 0.000 0.545 146 H N 1.079 120.169 119.070 0.033 0.000 2.352 146 H HA -0.184 4.373 4.556 0.001 0.000 0.299 146 H C 2.596 177.884 175.328 -0.067 0.000 1.097 146 H CA 1.651 57.698 56.048 -0.002 0.000 1.311 146 H CB 0.289 30.081 29.762 0.050 0.000 1.377 146 H HN 0.607 nan 8.280 nan 0.000 0.504 147 R N 0.230 120.689 120.500 -0.068 0.000 2.285 147 R HA -0.077 4.263 4.340 0.001 0.000 0.213 147 R C 0.884 177.099 176.300 -0.142 0.000 1.068 147 R CA 1.526 57.501 56.100 -0.209 0.000 1.004 147 R CB 0.025 30.106 30.300 -0.365 0.000 0.873 147 R HN 0.339 nan 8.270 nan 0.000 0.467 148 D N 0.902 121.267 120.400 -0.059 0.000 2.317 148 D HA -0.051 4.590 4.640 0.001 0.000 0.211 148 D C 1.700 177.912 176.300 -0.147 0.000 0.966 148 D CA 1.263 55.236 54.000 -0.045 0.000 0.876 148 D CB 0.783 41.595 40.800 0.020 0.000 0.927 148 D HN 0.363 nan 8.370 nan 0.000 0.519 149 V N -3.679 116.113 119.914 -0.203 0.000 3.497 149 V HA 0.273 4.393 4.120 0.001 0.000 0.272 149 V C 0.359 176.406 176.094 -0.079 0.000 1.474 149 V CA -0.131 61.992 62.300 -0.294 0.000 1.025 149 V CB 0.877 32.131 31.823 -0.949 0.000 0.820 149 V HN -0.187 nan 8.190 nan 0.000 0.437 150 Q N 1.307 121.079 119.800 -0.047 0.000 2.484 150 Q HA 0.515 4.856 4.340 0.001 0.000 0.285 150 Q C -3.038 172.901 176.000 -0.103 0.000 1.097 150 Q CA -1.808 53.980 55.803 -0.025 0.000 0.802 150 Q CB 2.702 31.461 28.738 0.035 0.000 1.444 150 Q HN 0.201 nan 8.270 nan 0.000 0.429 151 P HA 0.169 nan 4.420 nan 0.000 0.284 151 P C -0.696 176.523 177.300 -0.135 0.000 1.343 151 P CA 0.111 63.157 63.100 -0.090 0.000 0.826 151 P CB 0.762 32.436 31.700 -0.043 0.000 0.956 152 T N 2.146 116.589 114.554 -0.185 0.000 2.831 152 T HA 0.200 4.550 4.350 0.001 0.000 0.333 152 T C 0.741 175.331 174.700 -0.184 0.000 1.684 152 T CA -0.579 61.403 62.100 -0.197 0.000 1.049 152 T CB 0.560 69.193 68.868 -0.392 0.000 1.518 152 T HN 0.076 nan 8.240 nan 0.000 0.491 153 L N 1.595 122.754 121.223 -0.107 0.000 2.313 153 L HA 0.201 4.542 4.340 0.001 0.000 0.214 153 L C 1.676 178.440 176.870 -0.176 0.000 1.119 153 L CA 0.304 55.079 54.840 -0.107 0.000 0.809 153 L CB -0.174 41.879 42.059 -0.009 0.000 0.933 153 L HN 0.643 nan 8.230 nan 0.000 0.449 154 S N 1.495 117.113 115.700 -0.138 0.000 2.593 154 S HA 0.014 4.485 4.470 0.001 0.000 0.300 154 S C -1.603 172.859 174.600 -0.230 0.000 1.267 154 S CA -0.850 57.196 58.200 -0.257 0.000 1.065 154 S CB 0.520 63.837 63.200 0.196 0.000 0.807 154 S HN 0.067 nan 8.310 nan 0.000 0.499 155 P HA 0.300 nan 4.420 nan 0.000 0.266 155 P C 0.204 177.087 177.300 -0.695 0.000 1.561 155 P CA 0.083 62.870 63.100 -0.522 0.000 1.089 155 P CB -0.419 31.179 31.700 -0.169 0.000 1.534 156 G N 1.231 109.700 108.800 -0.550 0.000 2.907 156 G HA2 -0.165 3.795 3.960 0.001 0.000 0.686 156 G HA3 -0.165 3.795 3.960 0.001 0.000 0.686 156 G C 0.090 174.959 174.900 -0.052 0.000 1.115 156 G CA -0.523 44.494 45.100 -0.138 0.000 0.760 156 G HN -0.032 nan 8.290 nan 0.000 0.620 157 D N 0.807 121.196 120.400 -0.018 0.000 2.133 157 D HA -0.124 4.517 4.640 0.001 0.000 0.195 157 D C 2.540 178.854 176.300 0.023 0.000 0.997 157 D CA 1.375 55.380 54.000 0.009 0.000 0.840 157 D CB 0.090 40.891 40.800 0.002 0.000 0.947 157 D HN 0.356 nan 8.370 nan 0.000 0.452 158 R N 0.059 120.569 120.500 0.017 0.000 2.066 158 R HA -0.003 4.337 4.340 0.001 0.000 0.232 158 R C 2.176 178.428 176.300 -0.080 0.000 1.131 158 R CA 0.300 56.396 56.100 -0.006 0.000 0.955 158 R CB -1.184 29.140 30.300 0.041 0.000 0.851 158 R HN 0.243 nan 8.270 nan 0.000 0.432 159 L N -0.187 120.974 121.223 -0.103 0.000 2.109 159 L HA -0.079 4.261 4.340 0.001 0.000 0.207 159 L C 1.992 178.665 176.870 -0.328 0.000 1.086 159 L CA 1.560 56.210 54.840 -0.316 0.000 0.760 159 L CB -0.851 40.933 42.059 -0.458 0.000 0.910 159 L HN 0.150 nan 8.230 nan 0.000 0.437 160 Y N 0.687 120.792 120.300 -0.325 0.000 2.181 160 Y HA -0.249 4.301 4.550 0.001 0.000 0.288 160 Y C 2.625 178.299 175.900 -0.378 0.000 1.146 160 Y CA 2.214 60.111 58.100 -0.337 0.000 1.164 160 Y CB -0.172 38.148 38.460 -0.233 0.000 0.982 160 Y HN 0.444 nan 8.280 nan 0.000 0.515 161 E N -0.007 120.043 120.200 -0.249 0.000 2.118 161 E HA -0.221 4.130 4.350 0.001 0.000 0.195 161 E C 2.140 178.495 176.600 -0.408 0.000 0.992 161 E CA 1.717 57.933 56.400 -0.307 0.000 0.804 161 E CB -0.300 29.313 29.700 -0.145 0.000 0.741 161 E HN 0.610 nan 8.360 nan 0.000 0.458 162 I N 1.406 121.737 120.570 -0.398 0.000 2.202 162 I HA -0.257 3.913 4.170 0.001 0.000 0.242 162 I C 2.642 178.292 176.117 -0.779 0.000 1.091 162 I CA 1.040 62.092 61.300 -0.413 0.000 1.368 162 I CB -0.434 37.383 38.000 -0.304 0.000 1.058 162 I HN 0.283 nan 8.210 nan 0.000 0.410 163 I N -0.882 119.005 120.570 -1.139 0.000 2.454 163 I HA -0.268 3.902 4.170 0.001 0.000 0.254 163 I C 2.119 177.542 176.117 -1.156 0.000 1.156 163 I CA 1.422 61.736 61.300 -1.643 0.000 1.433 163 I CB -0.626 36.613 38.000 -1.269 0.000 1.082 163 I HN 0.296 nan 8.210 nan 0.000 0.432 164 Q N 1.276 120.344 119.800 -1.221 0.000 2.364 164 Q HA -0.123 4.218 4.340 0.001 0.000 0.209 164 Q C 2.023 177.720 176.000 -0.505 0.000 0.977 164 Q CA 1.938 56.962 55.803 -1.298 0.000 0.885 164 Q CB -0.178 27.906 28.738 -1.091 0.000 0.941 164 Q HN 0.813 nan 8.270 nan 0.000 0.464 165 T N -3.514 110.852 114.554 -0.313 0.000 3.081 165 T HA 0.002 4.352 4.350 0.001 0.000 0.250 165 T C 0.178 174.991 174.700 0.189 0.000 1.100 165 T CA -0.518 61.558 62.100 -0.039 0.000 1.038 165 T CB 0.031 68.897 68.868 -0.003 0.000 0.962 165 T HN 0.068 nan 8.240 nan 0.000 0.516 166 W N 2.446 123.719 121.300 -0.045 0.000 2.193 166 W HA 0.484 5.145 4.660 0.000 0.000 0.338 166 W C 1.936 178.479 176.519 0.040 0.000 1.310 166 W CA -1.383 55.983 57.345 0.035 0.000 1.243 166 W CB 0.390 29.911 29.460 0.101 0.000 1.165 166 W HN 0.145 nan 8.180 nan 0.000 0.566 167 S N 1.381 117.193 115.700 0.188 0.000 2.380 167 S HA -0.247 4.223 4.470 0.001 0.000 0.229 167 S C 1.435 175.924 174.600 -0.185 0.000 1.043 167 S CA 1.633 59.805 58.200 -0.047 0.000 1.038 167 S CB -0.355 62.748 63.200 -0.162 0.000 0.872 167 S HN 0.487 nan 8.310 nan 0.000 0.456 168 H N -1.537 117.551 119.070 0.031 0.000 2.539 168 H HA 0.142 4.698 4.556 0.001 0.000 0.269 168 H C -0.126 175.239 175.328 0.062 0.000 0.980 168 H CA -0.088 55.891 56.048 -0.114 0.000 1.152 168 H CB -0.201 29.216 29.762 -0.574 0.000 1.407 168 H HN 0.512 nan 8.280 nan 0.000 0.564 169 Y N 2.062 122.459 120.300 0.162 0.000 2.511 169 Y HA 0.164 4.714 4.550 0.001 0.000 0.332 169 Y C 0.204 176.141 175.900 0.061 0.000 1.177 169 Y CA 0.017 58.185 58.100 0.113 0.000 1.422 169 Y CB 0.405 38.883 38.460 0.030 0.000 1.271 169 Y HN -0.027 nan 8.280 nan 0.000 0.550 170 R N 4.891 124.967 120.500 -0.707 0.000 2.549 170 R HA 0.592 4.932 4.340 0.001 0.000 0.291 170 R C -1.079 174.851 176.300 -0.616 0.000 1.164 170 R CA -0.338 55.499 56.100 -0.439 0.000 0.973 170 R CB 0.600 30.831 30.300 -0.114 0.000 1.210 170 R HN 0.873 nan 8.270 nan 0.000 0.422 171 A N 0.000 122.521 122.820 -0.499 0.000 2.254 171 A HA 0.000 4.320 4.320 0.001 0.000 0.244 171 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 171 A CB 0.000 19.035 19.000 0.059 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486