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 3qj1_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 0.000 176.589 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 D N 2.591 122.981 120.400 -0.018 0.000 2.344 2 D HA 0.204 4.862 4.640 0.030 0.000 0.239 2 D C -1.904 174.385 176.300 -0.018 0.000 1.064 2 D CA -1.638 52.353 54.000 -0.016 0.000 0.829 2 D CB 2.047 42.840 40.800 -0.012 0.000 1.129 2 D HN -0.116 nan 8.370 nan 0.000 0.506 3 P HA -0.272 nan 4.420 nan 0.000 0.227 3 P C -1.341 175.945 177.300 -0.024 0.000 0.791 3 P CA 2.034 65.119 63.100 -0.025 0.000 1.075 3 P CB -1.668 30.022 31.700 -0.017 0.000 0.728 4 P HA -0.258 nan 4.420 nan 0.000 0.220 4 P C 1.348 178.641 177.300 -0.012 0.000 1.155 4 P CA 3.150 66.249 63.100 -0.001 0.000 0.880 4 P CB -0.904 30.802 31.700 0.010 0.000 0.790 5 A N -2.587 120.224 122.820 -0.016 0.000 2.883 5 A HA -0.328 4.010 4.320 0.030 0.000 0.293 5 A C 0.956 178.529 177.584 -0.019 0.000 1.247 5 A CA 1.721 53.745 52.037 -0.020 0.000 1.103 5 A CB -2.501 16.481 19.000 -0.030 0.000 0.806 5 A HN 0.611 nan 8.150 nan 0.000 0.529 6 c N -6.152 112.442 118.600 -0.010 0.000 3.233 6 c HA 0.731 5.318 4.570 0.030 0.000 0.358 6 c C 0.762 174.860 174.090 0.014 0.000 1.461 6 c CA -0.159 56.167 56.329 -0.006 0.000 1.180 6 c CB 0.607 43.108 42.510 -0.015 0.000 1.604 6 c HN 2.885 nan 8.230 nan 0.000 0.437 7 G N 1.163 109.969 108.800 0.010 0.000 3.413 7 G HA2 0.221 4.199 3.960 0.030 0.000 0.556 7 G HA3 0.221 4.199 3.960 0.030 0.000 0.556 7 G C -0.368 174.532 174.900 -0.001 0.000 0.870 7 G CA 0.297 45.407 45.100 0.016 0.000 0.729 7 G HN 1.958 nan 8.290 nan 0.000 0.428 8 S N 2.301 117.982 115.700 -0.031 0.000 2.426 8 S HA 0.621 5.109 4.470 0.030 0.000 0.236 8 S C 0.458 175.017 174.600 -0.069 0.000 1.368 8 S CA -0.549 57.627 58.200 -0.040 0.000 1.154 8 S CB -0.026 63.146 63.200 -0.047 0.000 1.037 8 S HN 0.573 nan 8.310 nan 0.000 0.481 9 I N 2.821 123.365 120.570 -0.043 0.000 2.474 9 I HA 0.405 4.593 4.170 0.030 0.000 0.294 9 I C -0.265 175.823 176.117 -0.049 0.000 1.005 9 I CA -0.971 60.294 61.300 -0.058 0.000 1.113 9 I CB 2.129 40.144 38.000 0.024 0.000 1.289 9 I HN 0.118 nan 8.210 nan 0.000 0.436 10 V N 8.522 128.357 119.914 -0.133 0.000 2.439 10 V HA 0.160 4.298 4.120 0.030 0.000 0.271 10 V C -1.755 174.443 176.094 0.174 0.000 1.040 10 V CA -1.156 61.121 62.300 -0.039 0.000 1.002 10 V CB 0.247 31.929 31.823 -0.234 0.000 1.000 10 V HN 0.577 nan 8.190 nan 0.000 0.477 11 P HA 0.242 nan 4.420 nan 0.000 0.275 11 P C 0.522 177.908 177.300 0.144 0.000 1.266 11 P CA -0.432 62.758 63.100 0.150 0.000 0.793 11 P CB 1.300 33.036 31.700 0.059 0.000 1.074 12 R N 0.002 120.461 120.500 -0.068 0.000 2.088 12 R HA -0.111 4.247 4.340 0.030 0.000 0.232 12 R C 2.538 178.441 176.300 -0.662 0.000 1.136 12 R CA 1.379 57.100 56.100 -0.632 0.000 0.926 12 R CB -0.572 29.464 30.300 -0.439 0.000 0.837 12 R HN 0.412 nan 8.270 nan 0.000 0.429 13 R N 0.931 121.239 120.500 -0.319 0.000 2.153 13 R HA -0.252 4.106 4.340 0.030 0.000 0.252 13 R C 2.179 178.391 176.300 -0.145 0.000 1.158 13 R CA 1.878 57.852 56.100 -0.210 0.000 0.975 13 R CB -0.395 29.840 30.300 -0.109 0.000 0.871 13 R HN 0.458 nan 8.270 nan 0.000 0.450 14 E N 0.122 120.282 120.200 -0.066 0.000 2.031 14 E HA -0.170 4.198 4.350 0.030 0.000 0.193 14 E C 1.443 178.130 176.600 0.146 0.000 0.994 14 E CA 1.430 57.869 56.400 0.064 0.000 0.800 14 E CB -0.215 29.574 29.700 0.148 0.000 0.752 14 E HN 0.536 nan 8.360 nan 0.000 0.447 15 W N 0.443 121.800 121.300 0.096 0.000 3.447 15 W HA 0.310 4.987 4.660 0.029 0.000 0.348 15 W C -0.513 176.032 176.519 0.042 0.000 1.220 15 W CA -0.041 57.360 57.345 0.093 0.000 1.809 15 W CB -0.569 28.978 29.460 0.145 0.000 1.040 15 W HN 0.087 nan 8.180 nan 0.000 0.735 16 R N -0.194 120.234 120.500 -0.120 0.000 3.758 16 R HA -0.210 4.148 4.340 0.030 0.000 0.299 16 R C 0.855 176.965 176.300 -0.317 0.000 1.182 16 R CA 0.728 56.727 56.100 -0.168 0.000 0.809 16 R CB -2.235 28.052 30.300 -0.022 0.000 1.249 16 R HN 0.285 nan 8.270 nan 0.000 0.497 17 A N 0.694 123.027 122.820 -0.811 0.000 2.504 17 A HA 0.269 4.606 4.320 0.030 0.000 0.242 17 A C 0.769 178.135 177.584 -0.362 0.000 1.100 17 A CA 0.166 51.712 52.037 -0.819 0.000 0.786 17 A CB 0.287 18.349 19.000 -1.563 0.000 1.050 17 A HN 0.277 nan 8.150 nan 0.000 0.512 18 L N -0.054 121.046 121.223 -0.204 0.000 2.439 18 L HA 0.506 4.864 4.340 0.030 0.000 0.259 18 L C 1.004 177.805 176.870 -0.114 0.000 1.129 18 L CA -0.313 54.462 54.840 -0.108 0.000 0.803 18 L CB 1.061 43.099 42.059 -0.034 0.000 1.161 18 L HN 0.834 nan 8.230 nan 0.000 0.462 19 A N 1.509 124.282 122.820 -0.078 0.000 2.488 19 A HA 0.199 4.536 4.320 0.030 0.000 0.249 19 A C 0.191 177.751 177.584 -0.039 0.000 1.083 19 A CA -0.005 51.992 52.037 -0.067 0.000 0.768 19 A CB 0.287 19.259 19.000 -0.048 0.000 1.017 19 A HN 0.585 nan 8.150 nan 0.000 0.496 20 S N 1.208 116.885 115.700 -0.038 0.000 2.488 20 S HA 0.143 4.631 4.470 0.030 0.000 0.278 20 S C 0.762 175.358 174.600 -0.007 0.000 1.259 20 S CA -0.151 58.041 58.200 -0.013 0.000 1.061 20 S CB 0.317 63.508 63.200 -0.016 0.000 0.910 20 S HN 0.691 nan 8.310 nan 0.000 0.491 21 E N 2.748 122.951 120.200 0.005 0.000 2.479 21 E HA 0.171 4.539 4.350 0.030 0.000 0.193 21 E C 0.061 176.660 176.600 -0.002 0.000 1.049 21 E CA 0.000 56.402 56.400 0.003 0.000 0.870 21 E CB 0.110 29.818 29.700 0.014 0.000 0.944 21 E HN 0.729 nan 8.360 nan 0.000 0.492 22 c N 0.562 119.158 118.600 -0.007 0.000 2.676 22 c HA 0.205 4.793 4.570 0.030 0.000 0.416 22 c C 1.548 175.627 174.090 -0.018 0.000 1.299 22 c CA -0.189 56.128 56.329 -0.021 0.000 2.048 22 c CB 0.280 42.772 42.510 -0.030 0.000 2.713 22 c HN 0.455 nan 8.230 nan 0.000 0.624 23 R N -0.158 120.329 120.500 -0.022 0.000 2.561 23 R HA 0.076 4.434 4.340 0.030 0.000 0.213 23 R C -0.090 176.202 176.300 -0.013 0.000 0.885 23 R CA -0.303 55.788 56.100 -0.014 0.000 1.002 23 R CB -0.060 30.233 30.300 -0.013 0.000 1.432 23 R HN 0.722 nan 8.270 nan 0.000 0.651 24 E N 3.261 123.447 120.200 -0.024 0.000 2.752 24 E HA -0.072 4.296 4.350 0.030 0.000 0.241 24 E C -0.307 176.289 176.600 -0.007 0.000 1.016 24 E CA 0.656 57.043 56.400 -0.021 0.000 0.952 24 E CB 0.356 30.032 29.700 -0.041 0.000 0.921 24 E HN 0.071 nan 8.360 nan 0.000 0.515 25 R N 2.330 122.834 120.500 0.007 0.000 2.549 25 R HA 0.466 4.824 4.340 0.030 0.000 0.267 25 R C 0.194 176.517 176.300 0.038 0.000 1.045 25 R CA -0.695 55.420 56.100 0.026 0.000 1.115 25 R CB 0.880 31.197 30.300 0.029 0.000 1.121 25 R HN 0.373 nan 8.270 nan 0.000 0.543 26 L N 0.094 121.354 121.223 0.063 0.000 2.352 26 L HA 0.382 4.740 4.340 0.030 0.000 0.269 26 L C -0.178 176.737 176.870 0.075 0.000 1.034 26 L CA -0.512 54.378 54.840 0.082 0.000 0.806 26 L CB 2.155 44.290 42.059 0.126 0.000 1.244 26 L HN 0.575 nan 8.230 nan 0.000 0.447 27 T N 1.858 116.458 114.554 0.076 0.000 2.756 27 T HA 0.375 4.743 4.350 0.030 0.000 0.290 27 T C -0.300 174.439 174.700 0.066 0.000 0.985 27 T CA -0.620 61.517 62.100 0.061 0.000 0.955 27 T CB 0.551 69.449 68.868 0.051 0.000 0.930 27 T HN 0.489 nan 8.240 nan 0.000 0.451 28 R N 3.298 123.826 120.500 0.047 0.000 2.457 28 R HA 0.663 5.021 4.340 0.030 0.000 0.284 28 R C -2.515 173.792 176.300 0.011 0.000 1.024 28 R CA -1.786 54.330 56.100 0.026 0.000 1.025 28 R CB -0.023 30.279 30.300 0.002 0.000 1.063 28 R HN 0.288 nan 8.270 nan 0.000 0.493 29 P HA 0.087 nan 4.420 nan 0.000 0.280 29 P C -0.489 176.828 177.300 0.027 0.000 1.244 29 P CA -0.508 62.584 63.100 -0.013 0.000 0.784 29 P CB 1.260 32.941 31.700 -0.031 0.000 0.913 30 V N 4.562 124.502 119.914 0.043 0.000 2.614 30 V HA 0.117 4.255 4.120 0.030 0.000 0.291 30 V C 2.167 178.318 176.094 0.095 0.000 1.049 30 V CA -0.001 62.366 62.300 0.111 0.000 1.038 30 V CB 0.730 32.654 31.823 0.167 0.000 0.980 30 V HN 0.683 nan 8.190 nan 0.000 0.481 31 R N 2.812 123.378 120.500 0.110 0.000 2.112 31 R HA 0.086 4.444 4.340 0.030 0.000 0.216 31 R C -0.142 176.048 176.300 -0.184 0.000 1.080 31 R CA 0.589 56.643 56.100 -0.077 0.000 0.996 31 R CB 0.195 30.355 30.300 -0.232 0.000 0.902 31 R HN 0.677 nan 8.270 nan 0.000 0.449 32 Y N -0.889 119.579 120.300 0.281 0.000 2.534 32 Y HA 0.527 5.094 4.550 0.029 0.000 0.329 32 Y C -0.487 175.592 175.900 0.298 0.000 1.154 32 Y CA -1.063 57.227 58.100 0.317 0.000 1.192 32 Y CB 2.043 40.745 38.460 0.403 0.000 1.275 32 Y HN -0.354 nan 8.280 nan 0.000 0.491 33 V N 2.224 122.402 119.914 0.440 0.000 2.612 33 V HA 0.300 4.438 4.120 0.030 0.000 0.301 33 V C -1.113 175.148 176.094 0.279 0.000 1.059 33 V CA -0.861 61.643 62.300 0.340 0.000 0.886 33 V CB 1.791 33.806 31.823 0.321 0.000 1.007 33 V HN 0.517 nan 8.190 nan 0.000 0.426 34 V N 5.763 125.816 119.914 0.231 0.000 2.394 34 V HA 0.423 4.561 4.120 0.030 0.000 0.282 34 V C 0.016 176.179 176.094 0.115 0.000 1.031 34 V CA -0.514 61.874 62.300 0.147 0.000 0.881 34 V CB 1.927 33.854 31.823 0.174 0.000 0.982 34 V HN 0.603 nan 8.190 nan 0.000 0.451 35 V N 5.571 125.562 119.914 0.128 0.000 2.432 35 V HA 0.535 4.673 4.120 0.030 0.000 0.275 35 V C 0.478 176.645 176.094 0.120 0.000 1.043 35 V CA 0.160 62.537 62.300 0.127 0.000 0.925 35 V CB 1.543 33.420 31.823 0.091 0.000 0.985 35 V HN 1.044 nan 8.190 nan 0.000 0.466 36 S N 4.396 120.162 115.700 0.109 0.000 2.823 36 S HA 0.748 5.236 4.470 0.030 0.000 0.316 36 S C -0.842 173.912 174.600 0.257 0.000 1.116 36 S CA -0.589 57.721 58.200 0.184 0.000 0.911 36 S CB 2.213 65.470 63.200 0.096 0.000 1.276 36 S HN 1.032 nan 8.310 nan 0.000 0.565 37 H N -0.421 118.740 119.070 0.153 0.000 3.179 37 H HA 0.274 4.847 4.556 0.029 0.000 0.331 37 H C 0.599 176.061 175.328 0.222 0.000 1.013 37 H CA 0.118 56.277 56.048 0.186 0.000 1.430 37 H CB 0.435 30.333 29.762 0.226 0.000 1.895 37 H HN 0.792 nan 8.280 nan 0.000 0.468 38 T N 1.347 115.910 114.554 0.014 0.000 2.714 38 T HA -0.210 4.157 4.350 0.030 0.000 0.268 38 T C 1.776 176.385 174.700 -0.153 0.000 1.036 38 T CA 2.544 64.669 62.100 0.042 0.000 1.148 38 T CB -0.551 68.374 68.868 0.096 0.000 0.856 38 T HN 1.640 nan 8.240 nan 0.000 0.462 39 A N 0.537 123.089 122.820 -0.447 0.000 3.396 39 A HA -0.036 4.301 4.320 0.030 0.000 0.267 39 A C 1.218 178.720 177.584 -0.136 0.000 1.139 39 A CA 1.655 53.434 52.037 -0.430 0.000 1.115 39 A CB -2.376 16.388 19.000 -0.395 0.000 1.133 39 A HN 1.354 nan 8.150 nan 0.000 0.920 40 G N -0.344 108.409 108.800 -0.079 0.000 2.582 40 G HA2 0.566 4.544 3.960 0.030 0.000 0.232 40 G HA3 0.566 4.544 3.960 0.030 0.000 0.232 40 G C 0.478 175.334 174.900 -0.073 0.000 1.458 40 G CA 0.593 45.654 45.100 -0.064 0.000 1.062 40 G HN 1.650 nan 8.290 nan 0.000 0.566 41 S N -0.888 114.752 115.700 -0.100 0.000 2.585 41 S HA 0.388 4.875 4.470 0.030 0.000 0.273 41 S C -0.074 174.440 174.600 -0.144 0.000 1.339 41 S CA -0.426 57.673 58.200 -0.169 0.000 1.028 41 S CB 0.856 63.929 63.200 -0.211 0.000 0.906 41 S HN 0.961 nan 8.310 nan 0.000 0.528 42 H N -1.513 117.524 119.070 -0.054 0.000 2.496 42 H HA 0.733 5.299 4.556 0.017 0.000 0.342 42 H C 0.326 175.648 175.328 -0.009 0.000 1.170 42 H CA -1.113 54.924 56.048 -0.019 0.000 1.274 42 H CB 0.313 30.045 29.762 -0.049 0.000 1.538 42 H HN 0.950 nan 8.280 nan 0.000 0.542 43 c N 1.127 119.842 118.600 0.191 0.000 2.967 43 c HA 0.767 5.355 4.570 0.030 0.000 0.372 43 c C -0.663 173.536 174.090 0.181 0.000 1.455 43 c CA -0.038 56.363 56.329 0.119 0.000 1.638 43 c CB 1.582 44.093 42.510 0.003 0.000 2.096 43 c HN 1.122 nan 8.230 nan 0.000 0.466 44 D N -0.699 119.770 120.400 0.114 0.000 3.617 44 D HA 0.170 4.828 4.640 0.030 0.000 0.264 44 D C -0.357 175.991 176.300 0.080 0.000 1.579 44 D CA 0.598 54.661 54.000 0.105 0.000 0.817 44 D CB -1.053 39.812 40.800 0.108 0.000 1.516 44 D HN 1.199 nan 8.370 nan 0.000 0.619 45 T N -2.450 112.147 114.554 0.072 0.000 3.071 45 T HA 0.497 4.865 4.350 0.030 0.000 0.311 45 T C -2.343 172.409 174.700 0.086 0.000 1.042 45 T CA -1.361 60.780 62.100 0.068 0.000 1.028 45 T CB 2.880 71.778 68.868 0.050 0.000 1.068 45 T HN -0.305 nan 8.240 nan 0.000 0.451 46 P HA -0.196 nan 4.420 nan 0.000 0.219 46 P C 1.356 178.742 177.300 0.144 0.000 1.145 46 P CA 1.570 64.780 63.100 0.184 0.000 0.813 46 P CB -0.095 31.688 31.700 0.139 0.000 0.771 47 A N 0.357 123.226 122.820 0.082 0.000 1.943 47 A HA -0.048 4.289 4.320 0.030 0.000 0.213 47 A C 2.435 180.028 177.584 0.015 0.000 1.181 47 A CA 1.565 53.635 52.037 0.054 0.000 0.653 47 A CB -1.108 17.919 19.000 0.045 0.000 0.833 47 A HN 0.358 nan 8.150 nan 0.000 0.451 48 S N -1.015 114.687 115.700 0.003 0.000 2.436 48 S HA -0.121 4.367 4.470 0.030 0.000 0.228 48 S C 1.827 176.372 174.600 -0.091 0.000 1.014 48 S CA 1.216 59.399 58.200 -0.028 0.000 0.950 48 S CB -0.982 62.212 63.200 -0.009 0.000 0.784 48 S HN 0.544 nan 8.310 nan 0.000 0.504 49 c N 1.925 120.445 118.600 -0.134 0.000 2.522 49 c HA 0.433 5.021 4.570 0.030 0.000 0.280 49 c C 3.313 177.034 174.090 -0.616 0.000 1.303 49 c CA 0.253 56.360 56.329 -0.369 0.000 1.709 49 c CB -1.512 40.778 42.510 -0.368 0.000 2.071 49 c HN 0.729 nan 8.230 nan 0.000 0.492 50 A N 0.437 123.019 122.820 -0.397 0.000 1.978 50 A HA -0.259 4.078 4.320 0.030 0.000 0.220 50 A C 2.094 179.635 177.584 -0.073 0.000 1.170 50 A CA 2.322 54.254 52.037 -0.174 0.000 0.636 50 A CB -0.556 18.534 19.000 0.150 0.000 0.810 50 A HN 0.608 nan 8.150 nan 0.000 0.448 51 Q N -0.477 119.272 119.800 -0.085 0.000 2.020 51 Q HA -0.155 4.202 4.340 0.030 0.000 0.198 51 Q C 2.170 178.116 176.000 -0.090 0.000 0.974 51 Q CA 2.205 57.985 55.803 -0.038 0.000 0.829 51 Q CB -0.608 28.110 28.738 -0.032 0.000 0.894 51 Q HN 0.554 nan 8.270 nan 0.000 0.433 52 Q N 0.315 120.016 119.800 -0.165 0.000 2.012 52 Q HA -0.190 4.168 4.340 0.030 0.000 0.211 52 Q C 1.952 177.816 176.000 -0.226 0.000 1.009 52 Q CA 2.934 58.627 55.803 -0.184 0.000 0.866 52 Q CB -1.150 27.458 28.738 -0.216 0.000 0.945 52 Q HN 0.462 nan 8.270 nan 0.000 0.414 53 A N 0.065 122.629 122.820 -0.427 0.000 1.958 53 A HA -0.315 4.023 4.320 0.030 0.000 0.221 53 A C 2.094 179.487 177.584 -0.319 0.000 1.178 53 A CA 2.070 53.758 52.037 -0.583 0.000 0.642 53 A CB -0.812 17.460 19.000 -1.212 0.000 0.816 53 A HN 0.661 nan 8.150 nan 0.000 0.453 54 Q N -0.563 119.226 119.800 -0.018 0.000 2.079 54 Q HA -0.189 4.169 4.340 0.030 0.000 0.200 54 Q C 1.809 177.884 176.000 0.125 0.000 0.974 54 Q CA 1.464 57.426 55.803 0.266 0.000 0.840 54 Q CB -0.142 28.752 28.738 0.260 0.000 0.898 54 Q HN 0.704 nan 8.270 nan 0.000 0.430 55 N N 0.017 118.740 118.700 0.038 0.000 2.043 55 N HA -0.172 4.586 4.740 0.030 0.000 0.193 55 N C 1.909 177.455 175.510 0.059 0.000 1.037 55 N CA 1.569 54.639 53.050 0.033 0.000 0.851 55 N CB -0.706 37.774 38.487 -0.012 0.000 1.027 55 N HN 0.084 nan 8.380 nan 0.000 0.422 56 V N 1.882 121.806 119.914 0.016 0.000 2.231 56 V HA -0.285 3.853 4.120 0.030 0.000 0.248 56 V C 2.663 178.693 176.094 -0.107 0.000 1.054 56 V CA 1.940 64.237 62.300 -0.006 0.000 1.015 56 V CB -0.752 31.039 31.823 -0.053 0.000 0.638 56 V HN 0.424 nan 8.190 nan 0.000 0.444 57 Q N -0.290 119.491 119.800 -0.031 0.000 2.045 57 Q HA -0.283 4.075 4.340 0.030 0.000 0.206 57 Q C 2.506 178.553 176.000 0.079 0.000 0.991 57 Q CA 2.533 58.361 55.803 0.042 0.000 0.851 57 Q CB -0.366 28.549 28.738 0.295 0.000 0.911 57 Q HN 0.621 nan 8.270 nan 0.000 0.418 58 S N -0.451 115.318 115.700 0.116 0.000 2.389 58 S HA -0.278 4.210 4.470 0.030 0.000 0.229 58 S C 1.819 176.504 174.600 0.143 0.000 1.048 58 S CA 1.792 60.060 58.200 0.114 0.000 1.117 58 S CB -0.908 62.355 63.200 0.105 0.000 1.020 58 S HN 0.655 nan 8.310 nan 0.000 0.430 59 Y N 2.092 122.410 120.300 0.029 0.000 2.062 59 Y HA -0.263 4.305 4.550 0.030 0.000 0.276 59 Y C 2.206 178.140 175.900 0.056 0.000 1.189 59 Y CA 2.443 60.571 58.100 0.046 0.000 1.130 59 Y CB -1.355 37.158 38.460 0.088 0.000 0.959 59 Y HN 0.615 nan 8.280 nan 0.000 0.499 60 H N -1.746 117.102 119.070 -0.370 0.000 2.423 60 H HA -0.079 4.496 4.556 0.031 0.000 0.297 60 H C 2.150 177.288 175.328 -0.317 0.000 1.075 60 H CA 1.168 56.866 56.048 -0.585 0.000 1.342 60 H CB 0.144 29.775 29.762 -0.218 0.000 1.395 60 H HN 0.316 nan 8.280 nan 0.000 0.530 61 V N 0.850 120.789 119.914 0.043 0.000 2.379 61 V HA -0.118 4.020 4.120 0.030 0.000 0.243 61 V C 2.317 178.418 176.094 0.011 0.000 1.035 61 V CA 1.101 63.444 62.300 0.072 0.000 1.035 61 V CB -0.195 31.680 31.823 0.088 0.000 0.673 61 V HN 0.306 nan 8.190 nan 0.000 0.457 62 R N 1.166 121.668 120.500 0.004 0.000 2.056 62 R HA -0.015 4.343 4.340 0.030 0.000 0.220 62 R C 2.161 178.441 176.300 -0.034 0.000 1.187 62 R CA 1.726 57.829 56.100 0.005 0.000 0.932 62 R CB -1.058 29.266 30.300 0.041 0.000 0.821 62 R HN 0.544 nan 8.270 nan 0.000 0.449 63 N N 0.983 119.670 118.700 -0.022 0.000 2.094 63 N HA -0.137 4.621 4.740 0.030 0.000 0.191 63 N C 1.643 177.047 175.510 -0.177 0.000 1.023 63 N CA 1.163 54.191 53.050 -0.037 0.000 0.857 63 N CB -0.111 38.460 38.487 0.140 0.000 1.013 63 N HN 0.171 nan 8.380 nan 0.000 0.426 64 L N -0.899 120.085 121.223 -0.398 0.000 2.640 64 L HA 0.347 4.705 4.340 0.030 0.000 0.230 64 L C 0.727 177.372 176.870 -0.375 0.000 1.123 64 L CA -0.273 54.239 54.840 -0.548 0.000 0.900 64 L CB -0.329 41.030 42.059 -1.165 0.000 1.146 64 L HN 0.066 nan 8.230 nan 0.000 0.484 65 G N 0.352 109.040 108.800 -0.186 0.000 2.370 65 G HA2 -0.238 3.739 3.960 0.030 0.000 0.293 65 G HA3 -0.238 3.739 3.960 0.030 0.000 0.293 65 G C -0.444 174.573 174.900 0.196 0.000 0.992 65 G CA -0.114 44.986 45.100 -0.001 0.000 1.247 65 G HN 0.221 nan 8.290 nan 0.000 0.505 66 W N -0.749 120.527 121.300 -0.041 0.000 2.630 66 W HA 0.600 5.277 4.660 0.029 0.000 0.365 66 W C 1.871 178.380 176.519 -0.016 0.000 1.270 66 W CA -0.972 56.352 57.345 -0.035 0.000 1.291 66 W CB 0.077 29.510 29.460 -0.044 0.000 1.440 66 W HN 0.617 nan 8.180 nan 0.000 0.652 67 c N -1.340 117.371 118.600 0.185 0.000 2.485 67 c HA 0.175 4.763 4.570 0.030 0.000 0.278 67 c C 0.202 174.348 174.090 0.094 0.000 1.356 67 c CA 1.013 57.392 56.329 0.084 0.000 1.747 67 c CB -0.712 41.803 42.510 0.008 0.000 2.001 67 c HN 0.573 nan 8.230 nan 0.000 0.501 68 D N -1.806 118.677 120.400 0.138 0.000 2.742 68 D HA 0.220 4.878 4.640 0.030 0.000 0.262 68 D C -0.879 175.540 176.300 0.198 0.000 1.240 68 D CA -0.368 53.708 54.000 0.128 0.000 0.752 68 D CB 1.278 42.117 40.800 0.065 0.000 1.290 68 D HN 0.154 nan 8.370 nan 0.000 0.420 69 V N 2.106 122.129 119.914 0.182 0.000 2.872 69 V HA 0.266 4.404 4.120 0.030 0.000 0.302 69 V C 1.703 177.929 176.094 0.219 0.000 1.166 69 V CA 1.765 64.167 62.300 0.169 0.000 1.298 69 V CB 0.815 32.695 31.823 0.096 0.000 0.894 69 V HN 0.741 nan 8.190 nan 0.000 0.509 70 G N 5.223 114.273 108.800 0.418 0.000 2.421 70 G HA2 -0.177 3.801 3.960 0.030 0.000 0.216 70 G HA3 -0.177 3.801 3.960 0.030 0.000 0.216 70 G C 0.340 175.244 174.900 0.007 0.000 1.171 70 G CA 0.813 46.026 45.100 0.189 0.000 0.775 70 G HN 0.730 nan 8.290 nan 0.000 0.543 71 Y N 0.369 120.814 120.300 0.242 0.000 2.335 71 Y HA 0.176 4.744 4.550 0.030 0.000 0.348 71 Y C 1.748 177.625 175.900 -0.039 0.000 1.280 71 Y CA -0.353 57.789 58.100 0.070 0.000 1.504 71 Y CB 0.354 38.829 38.460 0.026 0.000 1.366 71 Y HN -0.032 nan 8.280 nan 0.000 0.621 72 N N -0.218 118.505 118.700 0.038 0.000 2.439 72 N HA 0.084 4.842 4.740 0.030 0.000 0.176 72 N C -0.928 174.153 175.510 -0.714 0.000 1.029 72 N CA 0.851 53.732 53.050 -0.281 0.000 0.886 72 N CB 0.396 38.800 38.487 -0.138 0.000 1.057 72 N HN 0.373 nan 8.380 nan 0.000 0.437 73 F N 0.230 120.126 119.950 -0.091 0.000 2.628 73 F HA 0.461 5.004 4.527 0.027 0.000 0.309 73 F C -0.848 174.860 175.800 -0.153 0.000 1.108 73 F CA -0.845 57.061 58.000 -0.157 0.000 0.971 73 F CB 1.445 40.270 39.000 -0.291 0.000 1.279 73 F HN -0.321 nan 8.300 nan 0.000 0.441 74 L N 3.926 125.159 121.223 0.016 0.000 2.333 74 L HA 0.666 5.024 4.340 0.030 0.000 0.269 74 L C -1.021 175.775 176.870 -0.122 0.000 1.010 74 L CA -0.777 53.996 54.840 -0.112 0.000 0.818 74 L CB 1.800 43.775 42.059 -0.140 0.000 1.306 74 L HN 0.317 nan 8.230 nan 0.000 0.430 75 I N 1.417 121.829 120.570 -0.264 0.000 2.382 75 I HA 0.462 4.649 4.170 0.030 0.000 0.286 75 I C 0.607 176.617 176.117 -0.179 0.000 1.002 75 I CA -0.296 60.790 61.300 -0.356 0.000 1.135 75 I CB 1.005 38.425 38.000 -0.966 0.000 1.288 75 I HN 0.649 nan 8.210 nan 0.000 0.448 76 G N 4.164 112.982 108.800 0.029 0.000 2.528 76 G HA2 0.370 4.348 3.960 0.030 0.000 0.289 76 G HA3 0.370 4.348 3.960 0.030 0.000 0.289 76 G C 0.323 175.273 174.900 0.083 0.000 1.192 76 G CA -0.256 44.910 45.100 0.110 0.000 0.921 76 G HN 0.696 nan 8.290 nan 0.000 0.512 77 E N -0.560 119.718 120.200 0.131 0.000 2.479 77 E HA -0.028 4.340 4.350 0.030 0.000 0.193 77 E C 1.113 177.774 176.600 0.102 0.000 1.049 77 E CA 0.271 56.752 56.400 0.136 0.000 0.870 77 E CB 0.380 30.184 29.700 0.174 0.000 0.944 77 E HN 0.626 nan 8.360 nan 0.000 0.492 78 D N -0.294 120.171 120.400 0.108 0.000 2.348 78 D HA -0.061 4.597 4.640 0.030 0.000 0.216 78 D C 1.375 177.713 176.300 0.063 0.000 0.970 78 D CA 0.953 55.010 54.000 0.094 0.000 0.889 78 D CB -0.113 40.765 40.800 0.130 0.000 0.912 78 D HN 0.195 nan 8.370 nan 0.000 0.524 79 G N -0.447 108.383 108.800 0.050 0.000 2.159 79 G HA2 -0.200 3.778 3.960 0.030 0.000 0.227 79 G HA3 -0.200 3.778 3.960 0.030 0.000 0.227 79 G C -0.067 174.811 174.900 -0.038 0.000 0.986 79 G CA 0.124 45.230 45.100 0.008 0.000 0.651 79 G HN 0.370 nan 8.290 nan 0.000 0.523 80 L N 0.297 121.493 121.223 -0.045 0.000 2.334 80 L HA 0.742 5.100 4.340 0.030 0.000 0.270 80 L C 0.335 177.045 176.870 -0.266 0.000 1.018 80 L CA -1.370 53.359 54.840 -0.186 0.000 0.811 80 L CB 2.021 43.897 42.059 -0.306 0.000 1.271 80 L HN -0.106 nan 8.230 nan 0.000 0.443 81 V N 1.636 121.345 119.914 -0.343 0.000 2.333 81 V HA 0.252 4.390 4.120 0.030 0.000 0.274 81 V C -0.792 175.075 176.094 -0.379 0.000 1.028 81 V CA -0.476 61.660 62.300 -0.274 0.000 0.851 81 V CB 0.740 32.442 31.823 -0.201 0.000 1.000 81 V HN 0.369 nan 8.190 nan 0.000 0.456 82 Y N 2.671 122.898 120.300 -0.121 0.000 2.350 82 Y HA 0.267 4.831 4.550 0.022 0.000 0.340 82 Y C 0.855 176.715 175.900 -0.066 0.000 1.006 82 Y CA -0.394 57.590 58.100 -0.192 0.000 1.166 82 Y CB 0.836 38.989 38.460 -0.512 0.000 1.168 82 Y HN 0.663 nan 8.280 nan 0.000 0.502 83 E N 2.944 123.270 120.200 0.209 0.000 2.328 83 E HA 0.222 4.590 4.350 0.030 0.000 0.265 83 E C 0.302 177.013 176.600 0.184 0.000 1.057 83 E CA 0.064 56.569 56.400 0.174 0.000 0.916 83 E CB 0.429 30.251 29.700 0.204 0.000 0.993 83 E HN 0.926 nan 8.360 nan 0.000 0.446 84 G N 4.141 112.843 108.800 -0.162 0.000 3.434 84 G HA2 0.020 3.998 3.960 0.030 0.000 0.192 84 G HA3 0.020 3.998 3.960 0.030 0.000 0.192 84 G C 0.739 175.551 174.900 -0.147 0.000 1.704 84 G CA -0.392 44.681 45.100 -0.044 0.000 0.936 84 G HN 0.584 nan 8.290 nan 0.000 0.623 85 R N 0.097 120.478 120.500 -0.199 0.000 2.307 85 R HA 0.255 4.613 4.340 0.030 0.000 0.199 85 R C 1.296 177.431 176.300 -0.274 0.000 1.000 85 R CA 0.676 56.679 56.100 -0.161 0.000 1.023 85 R CB -0.301 29.956 30.300 -0.072 0.000 0.908 85 R HN 0.803 nan 8.270 nan 0.000 0.473 86 G N -0.364 108.041 108.800 -0.659 0.000 2.660 86 G HA2 -0.289 3.689 3.960 0.030 0.000 0.215 86 G HA3 -0.289 3.689 3.960 0.030 0.000 0.215 86 G C -0.056 174.655 174.900 -0.315 0.000 1.345 86 G CA -0.181 44.514 45.100 -0.674 0.000 0.877 86 G HN 0.424 nan 8.290 nan 0.000 0.549 87 W N 0.200 121.575 121.300 0.126 0.000 2.863 87 W HA 0.198 4.878 4.660 0.032 0.000 0.258 87 W C 2.255 178.838 176.519 0.106 0.000 1.298 87 W CA 0.563 58.035 57.345 0.211 0.000 1.451 87 W CB 0.138 29.719 29.460 0.201 0.000 1.107 87 W HN 0.582 nan 8.180 nan 0.000 0.641 88 N N -0.295 118.566 118.700 0.269 0.000 2.273 88 N HA 0.078 4.835 4.740 0.030 0.000 0.192 88 N C 0.097 175.670 175.510 0.106 0.000 1.132 88 N CA -0.089 53.064 53.050 0.171 0.000 0.887 88 N CB 0.419 38.987 38.487 0.134 0.000 1.048 88 N HN -0.190 nan 8.380 nan 0.000 0.490 89 I N 1.788 122.401 120.570 0.073 0.000 2.331 89 I HA 0.163 4.350 4.170 0.030 0.000 0.292 89 I C 0.472 176.615 176.117 0.044 0.000 0.998 89 I CA -0.762 60.560 61.300 0.037 0.000 1.267 89 I CB 1.002 39.005 38.000 0.004 0.000 1.386 89 I HN 0.073 nan 8.210 nan 0.000 0.476 90 K N 4.033 124.454 120.400 0.035 0.000 2.511 90 K HA 0.181 4.519 4.320 0.030 0.000 0.280 90 K C 0.495 177.103 176.600 0.014 0.000 1.008 90 K CA 0.108 56.416 56.287 0.036 0.000 1.050 90 K CB 0.607 33.105 32.500 -0.003 0.000 0.889 90 K HN 0.916 nan 8.250 nan 0.000 0.484 91 G N 1.621 110.469 108.800 0.080 0.000 2.557 91 G HA2 0.518 4.495 3.960 0.030 0.000 0.292 91 G HA3 0.518 4.495 3.960 0.030 0.000 0.292 91 G C -0.974 173.861 174.900 -0.108 0.000 1.237 91 G CA -0.437 44.726 45.100 0.106 0.000 0.978 91 G HN 0.689 nan 8.290 nan 0.000 0.498 92 A N -0.314 122.409 122.820 -0.162 0.000 3.159 92 A HA 0.596 4.934 4.320 0.030 0.000 0.330 92 A C 0.001 177.468 177.584 -0.195 0.000 1.032 92 A CA -0.245 51.528 52.037 -0.441 0.000 0.841 92 A CB -0.203 18.151 19.000 -1.076 0.000 1.093 92 A HN 1.070 nan 8.150 nan 0.000 0.478 93 H N -2.932 116.118 119.070 -0.032 0.000 3.726 93 H HA 0.570 5.145 4.556 0.031 0.000 0.262 93 H C 0.266 175.631 175.328 0.062 0.000 1.181 93 H CA 0.593 56.675 56.048 0.058 0.000 1.143 93 H CB 0.352 30.196 29.762 0.136 0.000 1.627 93 H HN 0.514 nan 8.280 nan 0.000 0.750 94 A N 0.849 123.514 122.820 -0.258 0.000 2.579 94 A HA 0.669 5.007 4.320 0.030 0.000 0.254 94 A C 0.907 178.566 177.584 0.125 0.000 0.873 94 A CA 0.083 52.138 52.037 0.031 0.000 1.106 94 A CB -0.458 18.570 19.000 0.048 0.000 1.222 94 A HN 1.134 nan 8.150 nan 0.000 0.470 95 G N 0.195 109.036 108.800 0.068 0.000 2.755 95 G HA2 -0.086 3.892 3.960 0.030 0.000 0.686 95 G HA3 -0.086 3.892 3.960 0.030 0.000 0.686 95 G C -1.391 173.527 174.900 0.030 0.000 1.427 95 G CA -0.296 44.852 45.100 0.080 0.000 0.873 95 G HN 0.107 nan 8.290 nan 0.000 0.580 96 P HA -0.138 nan 4.420 nan 0.000 0.218 96 P C 1.970 179.221 177.300 -0.082 0.000 1.147 96 P CA 2.352 65.424 63.100 -0.047 0.000 0.827 96 P CB 0.066 31.743 31.700 -0.039 0.000 0.778 97 T N -2.716 111.779 114.554 -0.098 0.000 2.809 97 T HA -0.092 4.276 4.350 0.030 0.000 0.260 97 T C 1.184 175.630 174.700 -0.423 0.000 1.039 97 T CA 1.195 63.115 62.100 -0.301 0.000 1.141 97 T CB -0.696 67.909 68.868 -0.439 0.000 0.869 97 T HN 0.220 nan 8.240 nan 0.000 0.437 98 W N 1.717 122.966 121.300 -0.085 0.000 2.812 98 W HA 0.283 4.961 4.660 0.031 0.000 0.263 98 W C 2.124 178.603 176.519 -0.067 0.000 1.284 98 W CA -0.627 56.668 57.345 -0.083 0.000 1.430 98 W CB -0.412 29.015 29.460 -0.056 0.000 1.088 98 W HN 0.127 nan 8.180 nan 0.000 0.623 99 N N 1.261 119.988 118.700 0.044 0.000 2.104 99 N HA -0.138 4.620 4.740 0.030 0.000 0.190 99 N C -0.902 174.628 175.510 0.034 0.000 1.024 99 N CA 1.601 54.609 53.050 -0.070 0.000 0.853 99 N CB -1.802 36.580 38.487 -0.176 0.000 1.008 99 N HN 0.168 nan 8.380 nan 0.000 0.424 100 P HA 0.090 nan 4.420 nan 0.000 0.249 100 P C 0.914 178.264 177.300 0.083 0.000 1.229 100 P CA 0.682 63.803 63.100 0.035 0.000 0.788 100 P CB -0.041 31.651 31.700 -0.012 0.000 1.072 101 I N -3.986 116.662 120.570 0.129 0.000 4.225 101 I HA 0.314 4.502 4.170 0.030 0.000 0.327 101 I C 0.235 176.591 176.117 0.399 0.000 1.422 101 I CA -0.473 60.956 61.300 0.215 0.000 1.150 101 I CB 0.403 38.477 38.000 0.123 0.000 1.192 101 I HN -0.191 nan 8.210 nan 0.000 0.440 102 S N 0.369 116.302 115.700 0.388 0.000 2.704 102 S HA 0.787 5.275 4.470 0.030 0.000 0.296 102 S C -1.037 173.813 174.600 0.417 0.000 1.138 102 S CA -0.663 57.818 58.200 0.470 0.000 0.875 102 S CB 2.481 66.004 63.200 0.538 0.000 1.151 102 S HN 0.132 nan 8.310 nan 0.000 0.500 103 I N 0.712 121.515 120.570 0.389 0.000 2.465 103 I HA 0.651 4.839 4.170 0.030 0.000 0.291 103 I C 0.170 176.383 176.117 0.161 0.000 1.014 103 I CA -0.112 61.385 61.300 0.328 0.000 1.093 103 I CB 1.688 39.915 38.000 0.378 0.000 1.267 103 I HN 0.984 nan 8.210 nan 0.000 0.431 104 G N 7.877 116.584 108.800 -0.155 0.000 2.384 104 G HA2 0.596 4.574 3.960 0.030 0.000 0.316 104 G HA3 0.596 4.574 3.960 0.030 0.000 0.316 104 G C -0.740 174.047 174.900 -0.188 0.000 1.160 104 G CA -0.425 44.269 45.100 -0.678 0.000 0.936 104 G HN 0.693 nan 8.290 nan 0.000 0.455 105 I N 0.414 120.944 120.570 -0.067 0.000 2.404 105 I HA 0.792 4.980 4.170 0.030 0.000 0.293 105 I C -0.306 175.757 176.117 -0.090 0.000 0.992 105 I CA -0.764 60.526 61.300 -0.017 0.000 1.149 105 I CB 2.480 40.505 38.000 0.042 0.000 1.315 105 I HN 0.294 nan 8.210 nan 0.000 0.446 106 S N 5.794 121.334 115.700 -0.267 0.000 2.502 106 S HA 0.608 5.096 4.470 0.030 0.000 0.304 106 S C -0.940 173.566 174.600 -0.157 0.000 1.097 106 S CA -0.526 57.451 58.200 -0.372 0.000 1.045 106 S CB 0.673 63.055 63.200 -1.363 0.000 1.019 106 S HN 0.519 nan 8.310 nan 0.000 0.481 107 F N 4.605 124.473 119.950 -0.138 0.000 2.424 107 F HA 0.351 4.895 4.527 0.028 0.000 0.356 107 F C 1.012 176.857 175.800 0.075 0.000 1.110 107 F CA -0.591 57.357 58.000 -0.087 0.000 1.161 107 F CB 1.024 39.843 39.000 -0.301 0.000 1.115 107 F HN 0.366 nan 8.300 nan 0.000 0.507 108 M N 4.789 124.499 119.600 0.182 0.000 2.350 108 M HA 0.382 4.880 4.480 0.030 0.000 0.338 108 M C 0.521 177.032 176.300 0.351 0.000 1.559 108 M CA 0.196 55.600 55.300 0.174 0.000 1.217 108 M CB -0.692 31.927 32.600 0.032 0.000 1.808 108 M HN 0.846 nan 8.290 nan 0.000 0.458 109 G N 2.595 111.575 108.800 0.300 0.000 2.347 109 G HA2 -0.115 3.863 3.960 0.030 0.000 0.341 109 G HA3 -0.115 3.863 3.960 0.030 0.000 0.341 109 G C -1.828 173.122 174.900 0.083 0.000 1.287 109 G CA -0.980 44.213 45.100 0.154 0.000 0.984 109 G HN 0.642 nan 8.290 nan 0.000 0.526 110 N N -0.222 118.371 118.700 -0.178 0.000 2.417 110 N HA 0.524 5.282 4.740 0.030 0.000 0.274 110 N C -0.933 174.443 175.510 -0.224 0.000 0.987 110 N CA -0.484 52.571 53.050 0.008 0.000 0.912 110 N CB 1.040 39.536 38.487 0.014 0.000 1.177 110 N HN 0.491 nan 8.380 nan 0.000 0.490 111 Y N 3.249 123.742 120.300 0.321 0.000 2.722 111 Y HA 0.272 4.838 4.550 0.026 0.000 0.314 111 Y C 1.548 177.418 175.900 -0.051 0.000 1.008 111 Y CA -0.526 57.608 58.100 0.057 0.000 1.294 111 Y CB 0.521 38.961 38.460 -0.033 0.000 1.231 111 Y HN 0.399 nan 8.280 nan 0.000 0.558 112 M N 0.818 120.456 119.600 0.064 0.000 2.193 112 M HA -0.097 4.401 4.480 0.030 0.000 0.265 112 M C 0.971 177.274 176.300 0.006 0.000 1.071 112 M CA 1.540 56.850 55.300 0.016 0.000 1.140 112 M CB -0.387 32.236 32.600 0.038 0.000 1.369 112 M HN 0.577 nan 8.290 nan 0.000 0.423 113 N N -0.014 118.689 118.700 0.006 0.000 2.184 113 N HA 0.066 4.824 4.740 0.030 0.000 0.206 113 N C 0.360 175.870 175.510 -0.000 0.000 1.151 113 N CA -0.250 52.800 53.050 -0.001 0.000 0.878 113 N CB 0.239 38.723 38.487 -0.004 0.000 1.014 113 N HN 0.306 nan 8.380 nan 0.000 0.512 114 R N -0.020 120.482 120.500 0.004 0.000 2.854 114 R HA 0.730 5.088 4.340 0.030 0.000 0.271 114 R C -1.149 175.218 176.300 0.112 0.000 0.994 114 R CA -0.979 55.130 56.100 0.014 0.000 0.945 114 R CB 1.712 31.982 30.300 -0.050 0.000 1.194 114 R HN -0.091 nan 8.270 nan 0.000 0.476 115 V N -1.096 118.898 119.914 0.132 0.000 2.769 115 V HA 0.673 4.811 4.120 0.030 0.000 0.312 115 V C -2.517 173.739 176.094 0.270 0.000 1.061 115 V CA -2.530 59.883 62.300 0.188 0.000 0.931 115 V CB 1.625 33.480 31.823 0.055 0.000 1.010 115 V HN 0.860 nan 8.190 nan 0.000 0.433 116 P HA 0.295 nan 4.420 nan 0.000 0.272 116 P C -2.672 174.727 177.300 0.165 0.000 1.223 116 P CA -1.094 62.159 63.100 0.256 0.000 0.784 116 P CB 0.033 31.775 31.700 0.071 0.000 0.923 117 P HA 0.095 nan 4.420 nan 0.000 0.269 117 P C -1.979 175.382 177.300 0.101 0.000 1.215 117 P CA -1.261 61.901 63.100 0.104 0.000 0.780 117 P CB -0.538 31.213 31.700 0.086 0.000 0.898 118 P HA -0.256 nan 4.420 nan 0.000 0.221 118 P C 1.709 179.050 177.300 0.068 0.000 1.160 118 P CA 2.345 65.484 63.100 0.066 0.000 0.933 118 P CB -0.357 31.369 31.700 0.043 0.000 0.793 119 R N -0.518 120.015 120.500 0.056 0.000 2.091 119 R HA -0.106 4.252 4.340 0.030 0.000 0.238 119 R C 2.218 178.548 176.300 0.049 0.000 1.136 119 R CA 1.786 57.910 56.100 0.041 0.000 0.959 119 R CB -1.675 28.644 30.300 0.032 0.000 0.856 119 R HN 0.082 nan 8.270 nan 0.000 0.437 120 A N 2.191 125.065 122.820 0.089 0.000 1.865 120 A HA -0.118 4.219 4.320 0.030 0.000 0.217 120 A C 2.363 180.031 177.584 0.140 0.000 1.191 120 A CA 1.606 53.702 52.037 0.098 0.000 0.623 120 A CB -0.673 18.456 19.000 0.216 0.000 0.826 120 A HN 0.309 nan 8.150 nan 0.000 0.444 121 L N -1.395 119.978 121.223 0.249 0.000 2.191 121 L HA -0.162 4.196 4.340 0.030 0.000 0.212 121 L C 2.838 179.781 176.870 0.121 0.000 1.103 121 L CA 1.272 56.292 54.840 0.301 0.000 0.769 121 L CB -0.446 41.772 42.059 0.264 0.000 0.908 121 L HN 0.348 nan 8.230 nan 0.000 0.438 122 R N -0.152 120.376 120.500 0.048 0.000 2.073 122 R HA -0.055 4.303 4.340 0.030 0.000 0.229 122 R C 2.511 178.781 176.300 -0.050 0.000 1.120 122 R CA 1.154 57.242 56.100 -0.019 0.000 0.967 122 R CB -0.387 29.903 30.300 -0.016 0.000 0.862 122 R HN 0.334 nan 8.270 nan 0.000 0.436 123 A N 1.224 124.014 122.820 -0.051 0.000 1.917 123 A HA -0.204 4.134 4.320 0.030 0.000 0.219 123 A C 2.317 179.826 177.584 -0.125 0.000 1.182 123 A CA 2.004 53.983 52.037 -0.096 0.000 0.633 123 A CB -0.647 18.281 19.000 -0.120 0.000 0.819 123 A HN 0.436 nan 8.150 nan 0.000 0.448 124 A N -1.186 121.571 122.820 -0.105 0.000 1.855 124 A HA -0.161 4.177 4.320 0.030 0.000 0.215 124 A C 2.149 179.677 177.584 -0.094 0.000 1.191 124 A CA 1.478 53.466 52.037 -0.082 0.000 0.613 124 A CB -0.582 18.471 19.000 0.088 0.000 0.829 124 A HN 0.576 nan 8.150 nan 0.000 0.442 125 Q N -0.595 119.109 119.800 -0.161 0.000 2.096 125 Q HA -0.242 4.115 4.340 0.030 0.000 0.204 125 Q C 2.014 177.908 176.000 -0.176 0.000 0.982 125 Q CA 1.796 57.419 55.803 -0.300 0.000 0.850 125 Q CB -0.404 28.085 28.738 -0.415 0.000 0.901 125 Q HN 0.801 nan 8.270 nan 0.000 0.422 126 N N 0.622 119.242 118.700 -0.132 0.000 2.084 126 N HA -0.188 4.570 4.740 0.030 0.000 0.190 126 N C 1.779 177.233 175.510 -0.094 0.000 1.030 126 N CA 0.773 53.763 53.050 -0.100 0.000 0.849 126 N CB -0.162 38.274 38.487 -0.084 0.000 1.012 126 N HN 0.107 nan 8.380 nan 0.000 0.423 127 L N 0.601 121.755 121.223 -0.117 0.000 2.081 127 L HA -0.122 4.236 4.340 0.030 0.000 0.212 127 L C 1.761 178.616 176.870 -0.025 0.000 1.080 127 L CA 1.505 56.268 54.840 -0.128 0.000 0.754 127 L CB -0.373 41.513 42.059 -0.288 0.000 0.893 127 L HN 0.327 nan 8.230 nan 0.000 0.433 128 L N -1.206 119.970 121.223 -0.078 0.000 2.072 128 L HA -0.110 4.248 4.340 0.030 0.000 0.205 128 L C 2.714 179.465 176.870 -0.199 0.000 1.079 128 L CA 0.956 55.715 54.840 -0.135 0.000 0.752 128 L CB -1.081 40.894 42.059 -0.141 0.000 0.906 128 L HN 0.368 nan 8.230 nan 0.000 0.436 129 A N -0.318 122.428 122.820 -0.124 0.000 1.859 129 A HA -0.328 4.010 4.320 0.030 0.000 0.217 129 A C 2.517 180.019 177.584 -0.137 0.000 1.198 129 A CA 2.075 54.050 52.037 -0.103 0.000 0.629 129 A CB -1.469 17.490 19.000 -0.069 0.000 0.830 129 A HN 0.554 nan 8.150 nan 0.000 0.446 130 c N -0.791 117.750 118.600 -0.097 0.000 2.375 130 c HA -0.179 4.409 4.570 0.030 0.000 0.274 130 c C 2.946 176.882 174.090 -0.256 0.000 1.190 130 c CA 1.548 57.827 56.329 -0.083 0.000 1.775 130 c CB -1.680 40.861 42.510 0.052 0.000 2.067 130 c HN 0.680 nan 8.230 nan 0.000 0.463 131 G N -0.936 107.621 108.800 -0.404 0.000 2.418 131 G HA2 -0.138 3.840 3.960 0.030 0.000 0.217 131 G HA3 -0.138 3.840 3.960 0.030 0.000 0.217 131 G C 1.726 176.186 174.900 -0.735 0.000 1.158 131 G CA 1.178 45.605 45.100 -1.121 0.000 0.771 131 G HN 0.467 nan 8.290 nan 0.000 0.545 132 V N 1.442 121.074 119.914 -0.468 0.000 2.307 132 V HA -0.084 4.054 4.120 0.030 0.000 0.245 132 V C 3.327 179.285 176.094 -0.227 0.000 1.045 132 V CA 1.967 64.088 62.300 -0.299 0.000 1.024 132 V CB -0.693 31.031 31.823 -0.164 0.000 0.651 132 V HN 0.460 nan 8.190 nan 0.000 0.449 133 A N -0.476 122.223 122.820 -0.202 0.000 1.978 133 A HA -0.137 4.200 4.320 0.030 0.000 0.220 133 A C 2.066 179.550 177.584 -0.167 0.000 1.170 133 A CA 1.658 53.607 52.037 -0.146 0.000 0.636 133 A CB -0.454 18.478 19.000 -0.112 0.000 0.810 133 A HN 0.550 nan 8.150 nan 0.000 0.448 134 L N -1.740 119.328 121.223 -0.258 0.000 2.558 134 L HA 0.223 4.581 4.340 0.030 0.000 0.225 134 L C 1.669 178.391 176.870 -0.246 0.000 1.128 134 L CA 0.503 55.194 54.840 -0.249 0.000 0.868 134 L CB -0.140 41.718 42.059 -0.335 0.000 1.006 134 L HN 0.563 nan 8.230 nan 0.000 0.454 135 G N -0.135 108.509 108.800 -0.261 0.000 2.143 135 G HA2 -0.325 3.653 3.960 0.030 0.000 0.249 135 G HA3 -0.325 3.653 3.960 0.030 0.000 0.249 135 G C 0.950 175.712 174.900 -0.230 0.000 0.981 135 G CA 0.426 45.407 45.100 -0.198 0.000 0.665 135 G HN 0.413 nan 8.290 nan 0.000 0.528 136 A N -0.849 121.728 122.820 -0.405 0.000 2.016 136 A HA 0.623 4.961 4.320 0.030 0.000 0.217 136 A C 1.139 178.552 177.584 -0.286 0.000 1.162 136 A CA 1.009 52.812 52.037 -0.391 0.000 0.662 136 A CB 0.138 18.644 19.000 -0.824 0.000 0.812 136 A HN 0.692 nan 8.150 nan 0.000 0.450 137 L N -0.184 120.822 121.223 -0.361 0.000 2.346 137 L HA 0.413 4.771 4.340 0.030 0.000 0.276 137 L C 0.228 177.022 176.870 -0.126 0.000 1.006 137 L CA -0.872 53.812 54.840 -0.259 0.000 0.817 137 L CB 1.827 43.579 42.059 -0.512 0.000 1.272 137 L HN 0.253 nan 8.230 nan 0.000 0.421 138 R N 0.767 121.261 120.500 -0.010 0.000 2.570 138 R HA -0.017 4.341 4.340 0.030 0.000 0.277 138 R C 1.414 177.789 176.300 0.126 0.000 1.039 138 R CA 0.515 56.638 56.100 0.038 0.000 1.065 138 R CB 0.910 31.236 30.300 0.043 0.000 0.964 138 R HN 0.835 nan 8.270 nan 0.000 0.428 139 S N 2.554 118.308 115.700 0.090 0.000 2.392 139 S HA -0.248 4.240 4.470 0.030 0.000 0.232 139 S C 0.923 175.661 174.600 0.230 0.000 1.041 139 S CA 1.601 59.884 58.200 0.138 0.000 1.026 139 S CB -0.362 62.880 63.200 0.071 0.000 0.845 139 S HN 0.873 nan 8.310 nan 0.000 0.465 140 N N 0.899 119.692 118.700 0.156 0.000 2.389 140 N HA 0.125 4.883 4.740 0.030 0.000 0.260 140 N C -0.095 175.447 175.510 0.054 0.000 1.191 140 N CA -0.958 52.159 53.050 0.113 0.000 0.885 140 N CB -1.251 37.253 38.487 0.029 0.000 1.162 140 N HN 0.696 nan 8.380 nan 0.000 0.512 141 Y N 0.064 120.389 120.300 0.043 0.000 2.960 141 Y HA 0.061 4.629 4.550 0.030 0.000 0.345 141 Y C -0.085 175.869 175.900 0.090 0.000 1.277 141 Y CA -0.559 57.522 58.100 -0.032 0.000 1.508 141 Y CB 0.319 38.720 38.460 -0.098 0.000 1.317 141 Y HN 0.105 nan 8.280 nan 0.000 0.639 142 E N 1.998 122.197 120.200 -0.002 0.000 2.212 142 E HA 0.639 5.007 4.350 0.030 0.000 0.270 142 E C -1.322 175.407 176.600 0.215 0.000 0.956 142 E CA -1.253 55.166 56.400 0.031 0.000 0.825 142 E CB 2.418 32.117 29.700 -0.001 0.000 1.167 142 E HN 0.505 nan 8.360 nan 0.000 0.400 143 V N 2.896 122.925 119.914 0.191 0.000 2.495 143 V HA 0.323 4.460 4.120 0.030 0.000 0.298 143 V C -0.340 175.783 176.094 0.049 0.000 1.031 143 V CA -0.814 61.644 62.300 0.262 0.000 0.871 143 V CB 1.461 33.556 31.823 0.454 0.000 0.988 143 V HN 0.519 nan 8.190 nan 0.000 0.432 144 K N 2.688 123.121 120.400 0.056 0.000 2.259 144 K HA 0.612 4.949 4.320 0.030 0.000 0.249 144 K C 0.221 176.886 176.600 0.108 0.000 0.942 144 K CA -0.450 55.798 56.287 -0.066 0.000 0.816 144 K CB 2.486 34.850 32.500 -0.226 0.000 1.155 144 K HN 0.815 nan 8.250 nan 0.000 0.428 145 G N -0.235 108.712 108.800 0.245 0.000 2.537 145 G HA2 0.033 4.011 3.960 0.030 0.000 0.273 145 G HA3 0.033 4.011 3.960 0.030 0.000 0.273 145 G C 0.663 175.691 174.900 0.213 0.000 1.189 145 G CA -0.140 45.163 45.100 0.338 0.000 0.881 145 G HN 0.846 nan 8.290 nan 0.000 0.535 146 H N 0.503 119.623 119.070 0.082 0.000 2.357 146 H HA -0.113 4.461 4.556 0.029 0.000 0.301 146 H C 2.577 177.904 175.328 -0.001 0.000 1.082 146 H CA 1.241 57.326 56.048 0.061 0.000 1.342 146 H CB 0.258 30.096 29.762 0.128 0.000 1.389 146 H HN 0.564 nan 8.280 nan 0.000 0.511 147 R N 0.204 120.703 120.500 -0.002 0.000 2.377 147 R HA -0.072 4.286 4.340 0.030 0.000 0.207 147 R C 0.552 176.797 176.300 -0.090 0.000 1.075 147 R CA 1.356 57.367 56.100 -0.148 0.000 1.035 147 R CB 0.043 30.162 30.300 -0.303 0.000 0.857 147 R HN 0.329 nan 8.270 nan 0.000 0.475 148 D N 0.745 121.138 120.400 -0.011 0.000 2.350 148 D HA -0.001 4.657 4.640 0.030 0.000 0.213 148 D C 1.401 177.652 176.300 -0.083 0.000 1.031 148 D CA 0.826 54.821 54.000 -0.007 0.000 0.861 148 D CB 1.100 41.929 40.800 0.048 0.000 0.926 148 D HN 0.322 nan 8.370 nan 0.000 0.520 149 V N -3.677 116.181 119.914 -0.093 0.000 3.392 149 V HA 0.313 4.450 4.120 0.030 0.000 0.285 149 V C 0.041 176.173 176.094 0.064 0.000 1.582 149 V CA -0.253 61.979 62.300 -0.113 0.000 1.034 149 V CB 0.954 32.400 31.823 -0.629 0.000 0.846 149 V HN -0.222 nan 8.190 nan 0.000 0.431 150 Q N 1.333 121.165 119.800 0.054 0.000 2.421 150 Q HA 0.526 4.884 4.340 0.030 0.000 0.280 150 Q C -3.159 172.810 176.000 -0.053 0.000 1.085 150 Q CA -1.693 54.136 55.803 0.043 0.000 0.807 150 Q CB 2.602 31.381 28.738 0.069 0.000 1.405 150 Q HN 0.177 nan 8.270 nan 0.000 0.419 151 P HA 0.223 nan 4.420 nan 0.000 0.279 151 P C -0.596 176.639 177.300 -0.109 0.000 1.318 151 P CA 0.193 63.259 63.100 -0.056 0.000 0.819 151 P CB 0.654 32.342 31.700 -0.021 0.000 0.927 152 T N 1.909 116.372 114.554 -0.152 0.000 2.770 152 T HA 0.251 4.619 4.350 0.030 0.000 0.323 152 T C 0.590 175.201 174.700 -0.148 0.000 1.683 152 T CA -0.555 61.441 62.100 -0.172 0.000 1.024 152 T CB 0.395 69.050 68.868 -0.354 0.000 1.557 152 T HN 0.052 nan 8.240 nan 0.000 0.494 153 L N 1.350 122.525 121.223 -0.079 0.000 2.249 153 L HA 0.257 4.615 4.340 0.030 0.000 0.207 153 L C 1.679 178.512 176.870 -0.061 0.000 1.090 153 L CA 0.277 55.077 54.840 -0.068 0.000 0.802 153 L CB -0.189 41.871 42.059 0.003 0.000 0.947 153 L HN 0.664 nan 8.230 nan 0.000 0.453 154 S N 1.959 117.701 115.700 0.071 0.000 2.642 154 S HA -0.013 4.475 4.470 0.030 0.000 0.308 154 S C -1.842 172.787 174.600 0.048 0.000 1.255 154 S CA -0.745 57.593 58.200 0.230 0.000 1.057 154 S CB 0.381 63.849 63.200 0.445 0.000 0.785 154 S HN 0.057 nan 8.310 nan 0.000 0.500 155 P HA 0.329 nan 4.420 nan 0.000 0.240 155 P C 0.237 177.032 177.300 -0.842 0.000 1.854 155 P CA 0.088 63.025 63.100 -0.272 0.000 1.081 155 P CB -0.485 31.181 31.700 -0.058 0.000 1.646 156 G N 1.311 109.688 108.800 -0.706 0.000 2.721 156 G HA2 -0.184 3.793 3.960 0.030 0.000 0.686 156 G HA3 -0.184 3.793 3.960 0.030 0.000 0.686 156 G C 0.181 174.973 174.900 -0.180 0.000 1.236 156 G CA -0.544 44.304 45.100 -0.420 0.000 0.786 156 G HN 0.106 nan 8.290 nan 0.000 0.616 157 D N 0.670 121.015 120.400 -0.093 0.000 2.117 157 D HA -0.094 4.563 4.640 0.030 0.000 0.197 157 D C 2.584 178.875 176.300 -0.016 0.000 0.987 157 D CA 1.276 55.254 54.000 -0.037 0.000 0.829 157 D CB 0.059 40.843 40.800 -0.027 0.000 0.961 157 D HN 0.403 nan 8.370 nan 0.000 0.460 158 R N 0.474 120.954 120.500 -0.032 0.000 2.057 158 R HA -0.037 4.320 4.340 0.030 0.000 0.229 158 R C 2.352 178.590 176.300 -0.103 0.000 1.136 158 R CA 0.245 56.321 56.100 -0.041 0.000 0.952 158 R CB -1.380 28.918 30.300 -0.003 0.000 0.848 158 R HN 0.219 nan 8.270 nan 0.000 0.430 159 L N 0.429 121.566 121.223 -0.144 0.000 2.083 159 L HA -0.167 4.191 4.340 0.030 0.000 0.209 159 L C 2.231 178.915 176.870 -0.309 0.000 1.083 159 L CA 1.569 56.222 54.840 -0.311 0.000 0.752 159 L CB -0.741 41.036 42.059 -0.471 0.000 0.899 159 L HN 0.125 nan 8.230 nan 0.000 0.433 160 Y N 0.736 120.841 120.300 -0.324 0.000 2.114 160 Y HA -0.247 4.320 4.550 0.029 0.000 0.284 160 Y C 2.463 178.154 175.900 -0.348 0.000 1.143 160 Y CA 2.181 60.094 58.100 -0.311 0.000 1.135 160 Y CB -0.341 37.993 38.460 -0.209 0.000 0.980 160 Y HN 0.340 nan 8.280 nan 0.000 0.499 161 E N -0.043 120.025 120.200 -0.221 0.000 2.187 161 E HA -0.262 4.106 4.350 0.030 0.000 0.199 161 E C 2.194 178.563 176.600 -0.385 0.000 1.004 161 E CA 1.781 58.005 56.400 -0.293 0.000 0.813 161 E CB -0.315 29.302 29.700 -0.138 0.000 0.736 161 E HN 0.573 nan 8.360 nan 0.000 0.468 162 I N 0.930 121.274 120.570 -0.376 0.000 2.333 162 I HA -0.191 3.997 4.170 0.030 0.000 0.246 162 I C 2.516 178.207 176.117 -0.709 0.000 1.106 162 I CA 0.720 61.794 61.300 -0.377 0.000 1.411 162 I CB -0.269 37.572 38.000 -0.265 0.000 1.082 162 I HN 0.157 nan 8.210 nan 0.000 0.420 163 I N -1.496 118.463 120.570 -1.019 0.000 3.001 163 I HA -0.158 4.030 4.170 0.030 0.000 0.268 163 I C 1.823 177.242 176.117 -1.165 0.000 1.267 163 I CA 1.113 61.468 61.300 -1.575 0.000 1.472 163 I CB -0.489 36.788 38.000 -1.206 0.000 1.089 163 I HN 0.250 nan 8.210 nan 0.000 0.468 164 Q N 1.370 120.484 119.800 -1.144 0.000 2.444 164 Q HA -0.022 4.336 4.340 0.030 0.000 0.206 164 Q C 1.788 177.403 176.000 -0.643 0.000 0.948 164 Q CA 1.351 56.346 55.803 -1.345 0.000 0.946 164 Q CB 0.164 28.181 28.738 -1.201 0.000 1.027 164 Q HN 0.787 nan 8.270 nan 0.000 0.513 165 T N -3.777 110.537 114.554 -0.400 0.000 3.015 165 T HA 0.023 4.391 4.350 0.030 0.000 0.250 165 T C 0.350 175.137 174.700 0.144 0.000 1.057 165 T CA -0.523 61.521 62.100 -0.094 0.000 1.066 165 T CB 0.037 68.894 68.868 -0.018 0.000 0.959 165 T HN 0.050 nan 8.240 nan 0.000 0.488 166 W N 3.232 124.481 121.300 -0.085 0.000 2.209 166 W HA 0.382 5.058 4.660 0.027 0.000 0.344 166 W C 1.994 178.520 176.519 0.011 0.000 1.285 166 W CA -0.793 56.555 57.345 0.004 0.000 1.267 166 W CB 0.056 29.560 29.460 0.073 0.000 1.167 166 W HN 0.328 nan 8.180 nan 0.000 0.574 167 S N 0.964 116.767 115.700 0.173 0.000 2.442 167 S HA -0.236 4.252 4.470 0.030 0.000 0.236 167 S C 1.039 175.521 174.600 -0.197 0.000 1.007 167 S CA 1.557 59.731 58.200 -0.044 0.000 0.965 167 S CB -0.425 62.685 63.200 -0.149 0.000 0.773 167 S HN 0.557 nan 8.310 nan 0.000 0.504 168 H N -1.133 117.967 119.070 0.051 0.000 2.594 168 H HA 0.359 4.932 4.556 0.030 0.000 0.279 168 H C -0.360 175.000 175.328 0.054 0.000 1.042 168 H CA -0.379 55.609 56.048 -0.099 0.000 1.177 168 H CB 0.023 29.498 29.762 -0.477 0.000 1.524 168 H HN 0.543 nan 8.280 nan 0.000 0.537 169 Y N 1.569 121.936 120.300 0.111 0.000 2.309 169 Y HA 0.324 4.892 4.550 0.030 0.000 0.327 169 Y C -0.158 175.756 175.900 0.023 0.000 1.172 169 Y CA -0.418 57.721 58.100 0.065 0.000 1.280 169 Y CB 0.453 38.911 38.460 -0.003 0.000 1.234 169 Y HN -0.024 nan 8.280 nan 0.000 0.512 170 R N 4.453 124.655 120.500 -0.497 0.000 2.538 170 R HA 0.580 4.938 4.340 0.030 0.000 0.292 170 R C -0.279 175.710 176.300 -0.519 0.000 1.008 170 R CA -0.696 55.225 56.100 -0.298 0.000 0.896 170 R CB 1.570 31.808 30.300 -0.103 0.000 1.187 170 R HN 0.960 nan 8.270 nan 0.000 0.440 171 A N 0.000 122.699 122.820 -0.201 0.000 2.254 171 A HA 0.000 4.338 4.320 0.030 0.000 0.244 171 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 171 A CB 0.000 19.030 19.000 0.050 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486