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 2wzy_1_A DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.335 176.300 0.059 0.000 2.045 -3 D CA 0.000 54.021 54.000 0.035 0.000 0.868 -3 D CB 0.000 40.812 40.800 0.019 0.000 0.688 -2 D N 0.147 120.581 120.400 0.056 0.000 4.566 -2 D HA -0.260 4.380 4.640 -0.001 0.000 0.168 -2 D C 1.122 177.457 176.300 0.060 0.000 0.658 -2 D CA 2.139 56.165 54.000 0.043 0.000 1.285 -2 D CB -0.685 40.128 40.800 0.021 0.000 0.770 -2 D HN 0.049 nan 8.370 nan 0.000 0.517 -1 K N -0.129 120.296 120.400 0.042 0.000 2.032 -1 K HA -0.003 4.317 4.320 -0.001 0.000 0.209 -1 K C 2.039 178.664 176.600 0.041 0.000 1.048 -1 K CA 1.196 57.505 56.287 0.036 0.000 0.927 -1 K CB -0.446 32.068 32.500 0.024 0.000 0.712 -1 K HN 0.287 nan 8.250 nan 0.000 0.441 0 L N 0.154 121.405 121.223 0.047 0.000 2.141 0 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 0 L C 2.266 179.168 176.870 0.053 0.000 1.094 0 L CA 1.661 56.525 54.840 0.040 0.000 0.763 0 L CB -0.366 41.716 42.059 0.039 0.000 0.908 0 L HN 0.401 nan 8.230 nan 0.000 0.437 1 H N -1.539 117.529 119.070 -0.003 0.000 2.372 1 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 1 H C 2.276 177.603 175.328 -0.002 0.000 1.065 1 H CA 1.476 57.522 56.048 -0.004 0.000 1.364 1 H CB 0.350 30.110 29.762 -0.003 0.000 1.406 1 H HN 0.503 nan 8.280 nan 0.000 0.521 2 S N 0.127 115.860 115.700 0.054 0.000 2.387 2 S HA -0.130 4.340 4.470 -0.001 0.000 0.226 2 S C 2.041 176.616 174.600 -0.042 0.000 1.026 2 S CA 0.848 59.056 58.200 0.014 0.000 0.972 2 S CB -0.303 62.935 63.200 0.064 0.000 0.814 2 S HN 0.451 nan 8.310 nan 0.000 0.477 3 Q N 1.176 120.956 119.800 -0.033 0.000 2.135 3 Q HA -0.022 4.317 4.340 -0.001 0.000 0.204 3 Q C 2.558 178.508 176.000 -0.084 0.000 0.981 3 Q CA 1.556 57.331 55.803 -0.047 0.000 0.856 3 Q CB -0.577 28.145 28.738 -0.027 0.000 0.902 3 Q HN 0.805 nan 8.270 nan 0.000 0.425 4 A N 1.057 123.808 122.820 -0.114 0.000 1.930 4 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 4 A C 1.711 179.198 177.584 -0.161 0.000 1.175 4 A CA 1.522 53.473 52.037 -0.145 0.000 0.627 4 A CB -0.344 18.546 19.000 -0.183 0.000 0.815 4 A HN 0.270 nan 8.150 nan 0.000 0.443 5 N N -0.529 118.062 118.700 -0.183 0.000 2.270 5 N HA -0.064 4.676 4.740 -0.001 0.000 0.181 5 N C 1.486 176.938 175.510 -0.098 0.000 1.016 5 N CA 1.009 53.992 53.050 -0.112 0.000 0.870 5 N CB -0.375 38.060 38.487 -0.087 0.000 0.979 5 N HN 0.411 nan 8.380 nan 0.000 0.431 6 L N 0.465 121.606 121.223 -0.138 0.000 2.044 6 L HA 0.092 4.431 4.340 -0.001 0.000 0.205 6 L C 1.981 178.674 176.870 -0.295 0.000 1.075 6 L CA 1.442 56.149 54.840 -0.221 0.000 0.747 6 L CB -0.429 41.544 42.059 -0.144 0.000 0.903 6 L HN 0.114 nan 8.230 nan 0.000 0.435 7 M N -1.217 118.261 119.600 -0.203 0.000 2.229 7 M HA -0.192 4.287 4.480 -0.001 0.000 0.264 7 M C 2.434 178.612 176.300 -0.205 0.000 1.063 7 M CA 1.408 56.592 55.300 -0.193 0.000 1.114 7 M CB -0.224 32.303 32.600 -0.123 0.000 1.387 7 M HN 0.227 nan 8.290 nan 0.000 0.420 8 R N 0.470 120.872 120.500 -0.164 0.000 2.075 8 R HA -0.175 4.165 4.340 -0.001 0.000 0.232 8 R C 2.110 178.294 176.300 -0.194 0.000 1.126 8 R CA 1.302 57.334 56.100 -0.113 0.000 0.963 8 R CB -0.300 29.984 30.300 -0.026 0.000 0.858 8 R HN 0.250 nan 8.270 nan 0.000 0.435 9 L N 1.588 122.590 121.223 -0.369 0.000 1.970 9 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 9 L C 1.780 178.131 176.870 -0.866 0.000 1.071 9 L CA 1.956 56.266 54.840 -0.884 0.000 0.751 9 L CB -0.413 40.908 42.059 -1.230 0.000 0.889 9 L HN 0.057 nan 8.230 nan 0.000 0.432 10 K N -1.012 118.886 120.400 -0.836 0.000 2.152 10 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 10 K C 2.332 178.555 176.600 -0.628 0.000 1.048 10 K CA 1.443 57.201 56.287 -0.881 0.000 0.933 10 K CB -0.290 31.857 32.500 -0.589 0.000 0.721 10 K HN 0.409 nan 8.250 nan 0.000 0.447 11 S N 1.107 116.575 115.700 -0.387 0.000 2.357 11 S HA -0.114 4.355 4.470 -0.001 0.000 0.221 11 S C 1.298 175.767 174.600 -0.218 0.000 1.031 11 S CA 1.183 59.252 58.200 -0.219 0.000 0.982 11 S CB -0.109 63.009 63.200 -0.136 0.000 0.853 11 S HN 0.204 nan 8.310 nan 0.000 0.458 12 D N 1.119 121.372 120.400 -0.245 0.000 2.265 12 D HA -0.040 4.599 4.640 -0.001 0.000 0.208 12 D C 1.676 177.859 176.300 -0.195 0.000 0.977 12 D CA 0.793 54.694 54.000 -0.165 0.000 0.871 12 D CB -0.117 40.624 40.800 -0.098 0.000 0.925 12 D HN 0.392 nan 8.370 nan 0.000 0.485 13 L N -1.514 119.474 121.223 -0.392 0.000 2.286 13 L HA 0.105 4.445 4.340 -0.001 0.000 0.203 13 L C 1.878 178.648 176.870 -0.166 0.000 1.068 13 L CA 0.404 55.020 54.840 -0.372 0.000 0.811 13 L CB -0.081 41.585 42.059 -0.655 0.000 0.989 13 L HN -0.034 nan 8.230 nan 0.000 0.467 14 F N -1.132 118.805 119.950 -0.022 0.000 2.505 14 F HA 0.121 4.648 4.527 0.000 0.000 0.289 14 F C 2.059 177.864 175.800 0.008 0.000 1.101 14 F CA -0.158 57.849 58.000 0.012 0.000 1.446 14 F CB 0.059 39.062 39.000 0.005 0.000 1.123 14 F HN 0.022 nan 8.300 nan 0.000 0.564 15 N N 0.661 119.432 118.700 0.118 0.000 2.499 15 N HA 0.005 4.744 4.740 -0.001 0.000 0.182 15 N C 1.548 177.081 175.510 0.039 0.000 1.034 15 N CA 0.650 53.744 53.050 0.074 0.000 0.882 15 N CB -0.204 38.309 38.487 0.043 0.000 1.125 15 N HN 0.227 nan 8.380 nan 0.000 0.436 16 R N -0.241 120.265 120.500 0.011 0.000 2.388 16 R HA 0.329 4.669 4.340 -0.001 0.000 0.247 16 R C -0.147 176.167 176.300 0.023 0.000 0.931 16 R CA -0.091 56.016 56.100 0.011 0.000 1.082 16 R CB 0.226 30.524 30.300 -0.003 0.000 1.135 16 R HN -0.116 nan 8.270 nan 0.000 0.525 17 S N 1.124 116.848 115.700 0.039 0.000 2.547 17 S HA 0.499 4.968 4.470 -0.001 0.000 0.281 17 S C -2.712 171.941 174.600 0.089 0.000 1.118 17 S CA -1.991 56.243 58.200 0.057 0.000 0.947 17 S CB 1.411 64.642 63.200 0.050 0.000 1.053 17 S HN 0.134 nan 8.310 nan 0.000 0.482 18 P HA 0.061 nan 4.420 nan 0.000 0.262 18 P C -0.539 176.842 177.300 0.135 0.000 1.182 18 P CA 0.221 63.377 63.100 0.093 0.000 0.761 18 P CB 0.121 31.865 31.700 0.073 0.000 0.795 19 M N 2.921 122.606 119.600 0.142 0.000 2.238 19 M HA 0.092 4.572 4.480 -0.001 0.000 0.347 19 M C 0.513 176.924 176.300 0.185 0.000 1.173 19 M CA -0.280 55.133 55.300 0.190 0.000 1.147 19 M CB 0.031 32.727 32.600 0.159 0.000 1.547 19 M HN 0.323 nan 8.290 nan 0.000 0.455 20 Y N 6.097 126.455 120.300 0.097 0.000 2.632 20 Y HA 0.092 4.642 4.550 -0.000 0.000 0.329 20 Y C -1.600 174.295 175.900 -0.009 0.000 1.174 20 Y CA -1.287 56.828 58.100 0.026 0.000 1.469 20 Y CB 0.481 38.955 38.460 0.023 0.000 1.242 20 Y HN 0.451 nan 8.280 nan 0.000 0.540 21 P HA 0.265 nan 4.420 nan 0.000 0.261 21 P C 0.034 176.958 177.300 -0.626 0.000 1.268 21 P CA 1.018 63.873 63.100 -0.409 0.000 0.833 21 P CB 0.318 31.863 31.700 -0.259 0.000 1.231 22 G N 1.131 109.010 108.800 -1.535 0.000 2.541 22 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.686 22 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.686 22 G C -3.274 171.013 174.900 -1.021 0.000 1.286 22 G CA -0.848 43.393 45.100 -1.431 0.000 0.894 22 G HN 0.020 nan 8.290 nan 0.000 0.575 23 P HA 0.501 nan 4.420 nan 0.000 0.278 23 P C 0.097 177.250 177.300 -0.246 0.000 1.238 23 P CA 0.289 63.114 63.100 -0.459 0.000 0.794 23 P CB 1.372 32.743 31.700 -0.549 0.000 0.955 24 T N -2.412 112.065 114.554 -0.127 0.000 2.887 24 T HA 0.361 4.711 4.350 -0.001 0.000 0.292 24 T C 1.124 175.818 174.700 -0.010 0.000 1.087 24 T CA -0.889 61.194 62.100 -0.029 0.000 1.009 24 T CB 1.690 70.536 68.868 -0.036 0.000 1.203 24 T HN 0.421 nan 8.240 nan 0.000 0.518 25 K N 0.148 120.565 120.400 0.028 0.000 2.211 25 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 25 K C 0.745 177.310 176.600 -0.059 0.000 1.050 25 K CA 1.245 57.538 56.287 0.012 0.000 0.945 25 K CB -0.201 32.342 32.500 0.073 0.000 0.732 25 K HN 0.475 nan 8.250 nan 0.000 0.451 26 D N 1.097 121.472 120.400 -0.042 0.000 2.355 26 D HA -0.048 4.592 4.640 -0.001 0.000 0.218 26 D C -0.316 175.955 176.300 -0.047 0.000 1.004 26 D CA 0.872 54.842 54.000 -0.050 0.000 0.880 26 D CB 0.227 41.007 40.800 -0.032 0.000 0.911 26 D HN 0.280 nan 8.370 nan 0.000 0.528 27 D N 0.213 120.586 120.400 -0.046 0.000 2.968 27 D HA 0.118 4.757 4.640 -0.001 0.000 0.301 27 D C -2.672 173.601 176.300 -0.046 0.000 1.226 27 D CA -1.468 52.510 54.000 -0.037 0.000 0.746 27 D CB 1.008 41.797 40.800 -0.018 0.000 1.278 27 D HN -0.132 nan 8.370 nan 0.000 0.544 28 P HA 0.180 nan 4.420 nan 0.000 0.271 28 P C -0.542 176.732 177.300 -0.043 0.000 1.216 28 P CA -0.617 62.453 63.100 -0.050 0.000 0.771 28 P CB 1.244 32.920 31.700 -0.039 0.000 0.864 29 L N 3.590 124.776 121.223 -0.062 0.000 2.309 29 L HA 0.442 4.781 4.340 -0.001 0.000 0.282 29 L C -0.128 176.748 176.870 0.010 0.000 1.036 29 L CA 0.156 54.972 54.840 -0.040 0.000 0.806 29 L CB 1.325 43.319 42.059 -0.109 0.000 1.220 29 L HN 0.259 nan 8.230 nan 0.000 0.429 30 T N 4.380 118.962 114.554 0.047 0.000 2.799 30 T HA 0.569 4.919 4.350 -0.001 0.000 0.286 30 T C -0.630 174.150 174.700 0.133 0.000 0.973 30 T CA -0.318 61.825 62.100 0.072 0.000 1.035 30 T CB 1.088 69.989 68.868 0.054 0.000 0.932 30 T HN 0.380 nan 8.240 nan 0.000 0.469 31 V N 4.046 124.039 119.914 0.132 0.000 2.444 31 V HA 0.401 4.521 4.120 -0.001 0.000 0.294 31 V C 0.197 176.368 176.094 0.128 0.000 1.022 31 V CA -0.850 61.558 62.300 0.181 0.000 0.850 31 V CB 1.945 33.864 31.823 0.162 0.000 0.992 31 V HN 0.961 nan 8.190 nan 0.000 0.426 32 T N 6.411 121.043 114.554 0.130 0.000 2.767 32 T HA 0.645 4.994 4.350 -0.001 0.000 0.288 32 T C -0.569 174.143 174.700 0.021 0.000 0.963 32 T CA -0.237 61.899 62.100 0.061 0.000 1.019 32 T CB 1.335 70.227 68.868 0.039 0.000 0.923 32 T HN 0.359 nan 8.240 nan 0.000 0.468 33 L N 2.739 123.938 121.223 -0.040 0.000 2.362 33 L HA 0.897 5.237 4.340 -0.001 0.000 0.271 33 L C -0.100 176.635 176.870 -0.225 0.000 1.002 33 L CA -0.008 54.732 54.840 -0.166 0.000 0.818 33 L CB 1.712 43.672 42.059 -0.164 0.000 1.298 33 L HN 0.819 nan 8.230 nan 0.000 0.420 34 G N 2.629 111.183 108.800 -0.409 0.000 2.742 34 G HA2 0.556 4.516 3.960 -0.001 0.000 0.296 34 G HA3 0.556 4.516 3.960 -0.001 0.000 0.296 34 G C -2.000 172.569 174.900 -0.552 0.000 1.436 34 G CA -0.439 44.463 45.100 -0.331 0.000 0.928 34 G HN 0.312 nan 8.290 nan 0.000 0.520 35 F N 0.312 120.176 119.950 -0.144 0.000 2.480 35 F HA 0.644 5.170 4.527 -0.001 0.000 0.329 35 F C 0.537 176.298 175.800 -0.065 0.000 1.091 35 F CA -0.620 57.286 58.000 -0.157 0.000 0.972 35 F CB 3.048 41.862 39.000 -0.310 0.000 1.150 35 F HN 0.241 nan 8.300 nan 0.000 0.467 36 T N 4.339 118.988 114.554 0.159 0.000 2.912 36 T HA 0.317 4.667 4.350 -0.001 0.000 0.326 36 T C -0.900 173.812 174.700 0.020 0.000 1.080 36 T CA -0.390 61.752 62.100 0.070 0.000 1.000 36 T CB 0.481 69.387 68.868 0.063 0.000 1.008 36 T HN 0.317 nan 8.240 nan 0.000 0.473 37 L N 3.790 125.056 121.223 0.071 0.000 2.313 37 L HA 0.371 4.711 4.340 -0.001 0.000 0.282 37 L C 1.197 178.135 176.870 0.112 0.000 1.092 37 L CA 0.472 55.384 54.840 0.121 0.000 0.831 37 L CB 0.984 43.131 42.059 0.147 0.000 1.159 37 L HN 0.666 nan 8.230 nan 0.000 0.442 38 Q N 2.039 121.822 119.800 -0.028 0.000 2.390 38 Q HA 0.151 4.491 4.340 -0.001 0.000 0.216 38 Q C -0.603 175.206 176.000 -0.318 0.000 0.916 38 Q CA 0.275 55.972 55.803 -0.177 0.000 0.911 38 Q CB 0.696 29.235 28.738 -0.332 0.000 1.035 38 Q HN 0.789 nan 8.270 nan 0.000 0.541 39 D N -0.908 119.394 120.400 -0.164 0.000 2.769 39 D HA 0.297 4.936 4.640 -0.001 0.000 0.219 39 D C -1.616 174.730 176.300 0.077 0.000 1.245 39 D CA -0.440 53.442 54.000 -0.197 0.000 0.801 39 D CB 1.543 42.257 40.800 -0.144 0.000 1.598 39 D HN 0.110 nan 8.370 nan 0.000 0.485 40 I N 3.611 124.290 120.570 0.183 0.000 2.307 40 I HA 0.195 4.365 4.170 -0.001 0.000 0.289 40 I C 1.251 177.474 176.117 0.177 0.000 1.021 40 I CA -0.565 60.797 61.300 0.104 0.000 1.224 40 I CB 1.714 39.679 38.000 -0.058 0.000 1.376 40 I HN 0.264 nan 8.210 nan 0.000 0.470 41 V N 5.227 125.203 119.914 0.103 0.000 2.331 41 V HA 0.012 4.132 4.120 -0.001 0.000 0.242 41 V C 0.765 176.968 176.094 0.181 0.000 1.034 41 V CA 1.170 63.543 62.300 0.121 0.000 1.027 41 V CB -0.191 31.664 31.823 0.054 0.000 0.667 41 V HN 0.658 nan 8.190 nan 0.000 0.457 42 K N -0.079 120.391 120.400 0.116 0.000 2.468 42 K HA 0.661 4.981 4.320 -0.001 0.000 0.252 42 K C -1.491 175.119 176.600 0.017 0.000 0.932 42 K CA -0.412 55.949 56.287 0.123 0.000 0.794 42 K CB 2.102 34.641 32.500 0.065 0.000 1.241 42 K HN 0.176 nan 8.250 nan 0.000 0.428 43 A N 3.577 126.431 122.820 0.057 0.000 2.360 43 A HA 0.251 4.571 4.320 -0.001 0.000 0.309 43 A C -1.323 176.283 177.584 0.036 0.000 1.311 43 A CA -0.604 51.410 52.037 -0.039 0.000 0.805 43 A CB 0.740 19.645 19.000 -0.157 0.000 1.144 43 A HN 0.703 nan 8.150 nan 0.000 0.486 44 D N 2.546 122.944 120.400 -0.003 0.000 2.380 44 D HA 0.255 4.895 4.640 -0.001 0.000 0.230 44 D C 1.197 177.494 176.300 -0.005 0.000 1.154 44 D CA 0.332 54.336 54.000 0.008 0.000 0.859 44 D CB 1.086 41.884 40.800 -0.004 0.000 1.045 44 D HN 0.371 nan 8.370 nan 0.000 0.495 45 S N 1.352 117.059 115.700 0.011 0.000 2.593 45 S HA -0.082 4.387 4.470 -0.001 0.000 0.217 45 S C 1.654 176.254 174.600 -0.001 0.000 0.966 45 S CA 0.402 58.603 58.200 0.002 0.000 0.914 45 S CB -0.149 63.057 63.200 0.011 0.000 0.776 45 S HN 0.362 nan 8.310 nan 0.000 0.523 46 S N 1.703 117.404 115.700 0.001 0.000 2.478 46 S HA -0.026 4.444 4.470 -0.001 0.000 0.222 46 S C 1.664 176.261 174.600 -0.005 0.000 1.008 46 S CA 0.826 59.026 58.200 0.000 0.000 0.928 46 S CB -0.701 62.501 63.200 0.004 0.000 0.781 46 S HN 0.702 nan 8.310 nan 0.000 0.518 47 T N -2.291 112.257 114.554 -0.010 0.000 3.004 47 T HA 0.295 4.645 4.350 -0.001 0.000 0.266 47 T C 0.030 174.715 174.700 -0.025 0.000 0.986 47 T CA -0.242 61.850 62.100 -0.014 0.000 0.902 47 T CB -0.412 68.448 68.868 -0.014 0.000 1.118 47 T HN 0.209 nan 8.240 nan 0.000 0.522 48 N N 2.269 120.949 118.700 -0.033 0.000 2.671 48 N HA -0.124 4.615 4.740 -0.001 0.000 0.261 48 N C -0.970 174.488 175.510 -0.087 0.000 1.053 48 N CA 0.842 53.861 53.050 -0.052 0.000 0.732 48 N CB -1.182 37.282 38.487 -0.038 0.000 0.887 48 N HN 0.766 nan 8.380 nan 0.000 0.546 49 E N -0.709 119.427 120.200 -0.107 0.000 2.293 49 E HA 0.659 5.009 4.350 -0.001 0.000 0.270 49 E C -0.677 175.790 176.600 -0.221 0.000 0.879 49 E CA -0.880 55.422 56.400 -0.165 0.000 0.756 49 E CB 2.421 32.066 29.700 -0.091 0.000 1.208 49 E HN -0.021 nan 8.360 nan 0.000 0.428 50 V N 2.345 122.015 119.914 -0.407 0.000 2.604 50 V HA 0.274 4.394 4.120 -0.001 0.000 0.305 50 V C -1.068 174.874 176.094 -0.255 0.000 1.043 50 V CA -0.914 61.157 62.300 -0.382 0.000 0.888 50 V CB 2.108 33.621 31.823 -0.516 0.000 0.995 50 V HN 0.632 nan 8.190 nan 0.000 0.429 51 D N 3.846 124.185 120.400 -0.102 0.000 2.233 51 D HA 0.625 5.264 4.640 -0.001 0.000 0.240 51 D C -0.706 175.629 176.300 0.060 0.000 1.074 51 D CA -0.157 53.852 54.000 0.016 0.000 0.838 51 D CB 1.840 42.649 40.800 0.015 0.000 1.124 51 D HN 0.141 nan 8.370 nan 0.000 0.475 52 L N 2.135 123.457 121.223 0.164 0.000 2.346 52 L HA 0.464 4.804 4.340 -0.001 0.000 0.274 52 L C -0.741 176.196 176.870 0.112 0.000 1.007 52 L CA -0.935 54.025 54.840 0.200 0.000 0.818 52 L CB 2.218 44.514 42.059 0.395 0.000 1.284 52 L HN 0.137 nan 8.230 nan 0.000 0.424 53 V N 4.564 124.514 119.914 0.060 0.000 2.357 53 V HA 0.536 4.656 4.120 -0.001 0.000 0.284 53 V C -0.853 175.235 176.094 -0.011 0.000 1.018 53 V CA -0.595 61.669 62.300 -0.059 0.000 0.841 53 V CB 0.874 32.650 31.823 -0.079 0.000 0.991 53 V HN 0.693 nan 8.190 nan 0.000 0.437 54 Y N 3.338 123.638 120.300 0.000 0.000 2.638 54 Y HA 0.835 5.384 4.550 -0.001 0.000 0.339 54 Y C -1.656 174.285 175.900 0.068 0.000 1.084 54 Y CA -1.962 56.115 58.100 -0.039 0.000 1.068 54 Y CB 1.265 39.773 38.460 0.080 0.000 1.294 54 Y HN 0.406 nan 8.280 nan 0.000 0.480 55 Y N 0.557 121.007 120.300 0.250 0.000 2.341 55 Y HA 0.432 4.981 4.550 -0.001 0.000 0.337 55 Y C -0.152 175.830 175.900 0.137 0.000 1.014 55 Y CA -2.028 56.136 58.100 0.106 0.000 1.111 55 Y CB 1.658 40.124 38.460 0.010 0.000 1.194 55 Y HN 0.722 nan 8.280 nan 0.000 0.462 56 E N 3.244 123.550 120.200 0.176 0.000 2.063 56 E HA 0.159 4.509 4.350 -0.001 0.000 0.265 56 E C -0.923 175.517 176.600 -0.266 0.000 0.919 56 E CA -0.544 55.753 56.400 -0.171 0.000 0.756 56 E CB 0.683 30.360 29.700 -0.038 0.000 1.120 56 E HN 0.702 nan 8.360 nan 0.000 0.414 57 Q N 3.656 123.270 119.800 -0.310 0.000 2.295 57 Q HA 0.123 4.463 4.340 -0.001 0.000 0.259 57 Q C -0.996 174.905 176.000 -0.165 0.000 0.976 57 Q CA 0.019 55.704 55.803 -0.197 0.000 0.923 57 Q CB 0.873 29.523 28.738 -0.146 0.000 1.185 57 Q HN 0.542 nan 8.270 nan 0.000 0.410 58 Q N 3.192 122.979 119.800 -0.022 0.000 2.321 58 Q HA 0.475 4.815 4.340 -0.001 0.000 0.270 58 Q C -1.239 174.899 176.000 0.229 0.000 1.032 58 Q CA -0.543 55.358 55.803 0.165 0.000 0.784 58 Q CB 2.592 31.550 28.738 0.367 0.000 1.264 58 Q HN 0.427 nan 8.270 nan 0.000 0.448 59 R N 2.672 123.312 120.500 0.234 0.000 2.561 59 R HA 0.619 4.959 4.340 -0.001 0.000 0.297 59 R C -1.848 174.654 176.300 0.337 0.000 0.969 59 R CA -0.447 55.723 56.100 0.116 0.000 0.879 59 R CB 1.225 31.524 30.300 -0.001 0.000 1.178 59 R HN 0.748 nan 8.270 nan 0.000 0.445 60 W N 2.411 123.733 121.300 0.037 0.000 3.047 60 W HA 0.587 5.247 4.660 -0.000 0.000 0.341 60 W C -1.769 174.738 176.519 -0.020 0.000 1.225 60 W CA -1.093 56.269 57.345 0.029 0.000 1.150 60 W CB 0.988 30.510 29.460 0.102 0.000 1.470 60 W HN 0.368 nan 8.180 nan 0.000 0.578 61 K N 1.570 122.032 120.400 0.103 0.000 2.422 61 K HA 0.720 5.040 4.320 -0.001 0.000 0.251 61 K C -1.896 174.686 176.600 -0.029 0.000 0.933 61 K CA -0.705 55.551 56.287 -0.051 0.000 0.798 61 K CB 1.732 34.194 32.500 -0.064 0.000 1.238 61 K HN 0.757 nan 8.250 nan 0.000 0.428 62 L N 4.106 125.276 121.223 -0.088 0.000 2.476 62 L HA 0.288 4.628 4.340 -0.001 0.000 0.269 62 L C 0.501 177.320 176.870 -0.084 0.000 0.965 62 L CA -0.980 53.776 54.840 -0.141 0.000 0.845 62 L CB 1.809 43.736 42.059 -0.220 0.000 1.259 62 L HN 0.726 nan 8.230 nan 0.000 0.403 63 N N 0.831 119.490 118.700 -0.068 0.000 2.091 63 N HA -0.190 4.549 4.740 -0.001 0.000 0.193 63 N C 1.774 177.296 175.510 0.020 0.000 1.021 63 N CA 1.919 54.958 53.050 -0.018 0.000 0.862 63 N CB -0.044 38.440 38.487 -0.004 0.000 1.018 63 N HN 0.734 nan 8.380 nan 0.000 0.429 64 S N -0.273 115.440 115.700 0.021 0.000 2.500 64 S HA -0.010 4.459 4.470 -0.001 0.000 0.239 64 S C 1.542 176.212 174.600 0.117 0.000 0.989 64 S CA 0.556 58.804 58.200 0.079 0.000 0.951 64 S CB -0.250 63.019 63.200 0.115 0.000 0.759 64 S HN 0.282 nan 8.310 nan 0.000 0.523 65 L N 0.138 121.427 121.223 0.110 0.000 2.769 65 L HA 0.427 4.766 4.340 -0.001 0.000 0.240 65 L C 0.460 177.489 176.870 0.266 0.000 1.163 65 L CA -0.177 54.784 54.840 0.200 0.000 0.962 65 L CB -0.039 42.124 42.059 0.174 0.000 1.258 65 L HN 0.267 nan 8.230 nan 0.000 0.513 66 M N 0.226 119.931 119.600 0.175 0.000 2.288 66 M HA 0.308 4.788 4.480 -0.001 0.000 0.334 66 M C -0.727 175.765 176.300 0.319 0.000 1.150 66 M CA -0.086 55.288 55.300 0.122 0.000 1.118 66 M CB 1.273 33.893 32.600 0.032 0.000 1.501 66 M HN 0.145 nan 8.290 nan 0.000 0.462 67 W N 0.812 122.163 121.300 0.085 0.000 2.937 67 W HA 0.511 5.171 4.660 -0.001 0.000 0.360 67 W C -2.208 174.406 176.519 0.159 0.000 1.215 67 W CA -0.976 56.440 57.345 0.118 0.000 1.183 67 W CB 0.438 29.922 29.460 0.040 0.000 1.458 67 W HN 0.432 nan 8.180 nan 0.000 0.574 68 D N 1.602 122.263 120.400 0.436 0.000 2.329 68 D HA 0.444 5.084 4.640 -0.001 0.000 0.232 68 D C -1.613 174.947 176.300 0.434 0.000 1.088 68 D CA -2.498 51.643 54.000 0.236 0.000 0.835 68 D CB 2.343 43.242 40.800 0.164 0.000 1.078 68 D HN 0.021 nan 8.370 nan 0.000 0.495 69 P HA -0.127 nan 4.420 nan 0.000 0.216 69 P C 0.527 177.950 177.300 0.206 0.000 1.150 69 P CA 1.263 64.522 63.100 0.265 0.000 0.843 69 P CB 0.119 31.789 31.700 -0.050 0.000 0.787 70 N N -0.689 118.067 118.700 0.093 0.000 2.258 70 N HA -0.166 4.574 4.740 -0.001 0.000 0.187 70 N C 1.442 176.955 175.510 0.006 0.000 1.012 70 N CA 0.694 53.769 53.050 0.042 0.000 0.870 70 N CB -0.334 38.160 38.487 0.011 0.000 0.977 70 N HN 0.198 nan 8.380 nan 0.000 0.434 71 E N -0.252 119.943 120.200 -0.009 0.000 2.371 71 E HA -0.031 4.318 4.350 -0.001 0.000 0.194 71 E C -0.087 176.169 176.600 -0.573 0.000 1.012 71 E CA 0.734 56.954 56.400 -0.299 0.000 0.860 71 E CB 0.235 29.697 29.700 -0.395 0.000 0.811 71 E HN 0.578 nan 8.360 nan 0.000 0.502 72 Y N -0.539 119.796 120.300 0.058 0.000 2.629 72 Y HA 0.352 4.902 4.550 -0.000 0.000 0.282 72 Y C 1.070 176.986 175.900 0.027 0.000 0.994 72 Y CA -0.144 57.953 58.100 -0.005 0.000 1.126 72 Y CB 1.060 39.460 38.460 -0.100 0.000 1.187 72 Y HN 0.024 nan 8.280 nan 0.000 0.600 73 G N 1.161 110.037 108.800 0.128 0.000 2.198 73 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.260 73 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.260 73 G C 0.496 175.472 174.900 0.126 0.000 1.025 73 G CA 0.493 45.671 45.100 0.129 0.000 0.769 73 G HN 0.547 nan 8.290 nan 0.000 0.507 74 N N -1.901 116.881 118.700 0.136 0.000 2.782 74 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 74 N C 0.552 176.153 175.510 0.151 0.000 1.101 74 N CA 1.410 54.528 53.050 0.113 0.000 0.764 74 N CB -1.243 37.281 38.487 0.063 0.000 1.122 74 N HN 0.749 nan 8.380 nan 0.000 0.561 75 I N 1.570 122.277 120.570 0.230 0.000 2.505 75 I HA -0.042 4.128 4.170 -0.001 0.000 0.287 75 I C 1.943 178.332 176.117 0.455 0.000 1.104 75 I CA 0.562 62.029 61.300 0.278 0.000 1.387 75 I CB 0.727 38.857 38.000 0.216 0.000 1.404 75 I HN 0.170 nan 8.210 nan 0.000 0.528 76 T N 0.831 115.587 114.554 0.336 0.000 3.051 76 T HA 0.121 4.470 4.350 -0.001 0.000 0.255 76 T C 0.062 175.035 174.700 0.456 0.000 1.085 76 T CA 0.102 62.401 62.100 0.332 0.000 1.109 76 T CB -0.243 68.749 68.868 0.206 0.000 0.921 76 T HN 0.728 nan 8.240 nan 0.000 0.488 77 D N 0.205 120.875 120.400 0.449 0.000 2.654 77 D HA 0.536 5.176 4.640 -0.001 0.000 0.231 77 D C -0.775 175.728 176.300 0.338 0.000 1.239 77 D CA -1.158 53.053 54.000 0.352 0.000 0.790 77 D CB 0.986 41.854 40.800 0.113 0.000 1.480 77 D HN 0.303 nan 8.370 nan 0.000 0.442 78 F N -1.745 118.318 119.950 0.187 0.000 2.691 78 F HA 0.804 5.330 4.527 -0.001 0.000 0.334 78 F C -0.896 174.945 175.800 0.068 0.000 1.107 78 F CA -1.254 56.788 58.000 0.072 0.000 0.991 78 F CB 1.268 40.253 39.000 -0.025 0.000 1.400 78 F HN 0.138 nan 8.300 nan 0.000 0.503 79 R N 0.479 121.165 120.500 0.310 0.000 2.711 79 R HA 0.689 5.028 4.340 -0.001 0.000 0.284 79 R C -1.216 175.288 176.300 0.340 0.000 0.968 79 R CA -0.768 55.439 56.100 0.178 0.000 0.924 79 R CB 1.522 31.891 30.300 0.116 0.000 1.162 79 R HN 0.926 nan 8.270 nan 0.000 0.465 80 T N -0.552 114.124 114.554 0.202 0.000 2.956 80 T HA 0.178 4.527 4.350 -0.001 0.000 0.312 80 T C -0.730 174.009 174.700 0.066 0.000 1.151 80 T CA -0.398 61.822 62.100 0.199 0.000 1.024 80 T CB 1.285 70.345 68.868 0.320 0.000 1.140 80 T HN 0.559 nan 8.240 nan 0.000 0.473 81 S N 2.892 118.611 115.700 0.031 0.000 2.546 81 S HA 0.305 4.775 4.470 -0.001 0.000 0.290 81 S C 1.742 176.299 174.600 -0.073 0.000 1.290 81 S CA 0.258 58.451 58.200 -0.011 0.000 1.069 81 S CB 0.157 63.347 63.200 -0.017 0.000 0.846 81 S HN 0.981 nan 8.310 nan 0.000 0.495 82 A N 4.830 127.578 122.820 -0.120 0.000 2.070 82 A HA 0.122 4.442 4.320 -0.001 0.000 0.220 82 A C 2.303 179.756 177.584 -0.219 0.000 1.159 82 A CA 1.629 53.491 52.037 -0.291 0.000 0.656 82 A CB -1.108 17.532 19.000 -0.601 0.000 0.800 82 A HN 1.306 nan 8.150 nan 0.000 0.453 83 A N -0.496 122.245 122.820 -0.132 0.000 2.066 83 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 83 A C 1.408 178.929 177.584 -0.103 0.000 1.157 83 A CA 1.456 53.431 52.037 -0.103 0.000 0.670 83 A CB -0.237 18.725 19.000 -0.064 0.000 0.804 83 A HN 0.382 nan 8.150 nan 0.000 0.453 84 D N -0.443 119.880 120.400 -0.129 0.000 2.340 84 D HA 0.195 4.835 4.640 -0.001 0.000 0.220 84 D C 0.505 176.659 176.300 -0.243 0.000 1.039 84 D CA 0.428 54.316 54.000 -0.188 0.000 0.866 84 D CB 0.109 40.764 40.800 -0.241 0.000 0.913 84 D HN 0.707 nan 8.370 nan 0.000 0.523 85 I N -4.779 115.712 120.570 -0.131 0.000 2.969 85 I HA 0.465 4.635 4.170 -0.001 0.000 0.307 85 I C -0.750 175.441 176.117 0.124 0.000 1.149 85 I CA -1.563 59.737 61.300 0.000 0.000 1.008 85 I CB 1.735 39.770 38.000 0.059 0.000 1.232 85 I HN -0.252 nan 8.210 nan 0.000 0.435 86 W N 4.439 125.805 121.300 0.109 0.000 2.264 86 W HA 0.462 5.122 4.660 -0.000 0.000 0.331 86 W C -0.265 176.285 176.519 0.052 0.000 1.364 86 W CA 0.873 58.282 57.345 0.107 0.000 1.253 86 W CB 0.774 30.380 29.460 0.244 0.000 1.215 86 W HN 0.771 nan 8.180 nan 0.000 0.561 87 T N 5.159 119.151 114.554 -0.936 0.000 2.906 87 T HA 0.575 4.925 4.350 -0.001 0.000 0.295 87 T C -2.611 170.967 174.700 -1.871 0.000 1.061 87 T CA -2.171 59.252 62.100 -1.129 0.000 1.000 87 T CB 1.761 70.290 68.868 -0.564 0.000 1.103 87 T HN 0.298 nan 8.240 nan 0.000 0.486 88 P HA 0.252 nan 4.420 nan 0.000 0.277 88 P C -0.496 176.577 177.300 -0.379 0.000 1.240 88 P CA -0.262 62.277 63.100 -0.936 0.000 0.798 88 P CB 0.579 32.012 31.700 -0.445 0.000 0.979 89 D N 1.940 122.290 120.400 -0.083 0.000 3.134 89 D HA 0.074 4.713 4.640 -0.001 0.000 0.248 89 D C 0.140 176.535 176.300 0.158 0.000 1.273 89 D CA -0.331 53.698 54.000 0.048 0.000 0.904 89 D CB -0.558 40.325 40.800 0.138 0.000 1.089 89 D HN 0.076 nan 8.370 nan 0.000 0.478 90 I N 1.479 122.124 120.570 0.125 0.000 2.517 90 I HA 0.102 4.271 4.170 -0.001 0.000 0.285 90 I C 0.390 176.650 176.117 0.238 0.000 1.106 90 I CA 0.251 61.669 61.300 0.197 0.000 1.402 90 I CB 0.097 38.192 38.000 0.159 0.000 1.399 90 I HN 0.025 nan 8.210 nan 0.000 0.535 91 T N 4.992 119.706 114.554 0.267 0.000 2.886 91 T HA 0.595 4.944 4.350 -0.001 0.000 0.292 91 T C 0.133 174.853 174.700 0.034 0.000 1.012 91 T CA -0.660 61.558 62.100 0.196 0.000 0.982 91 T CB 1.963 70.949 68.868 0.198 0.000 1.018 91 T HN 0.677 nan 8.240 nan 0.000 0.451 92 A N 1.794 124.513 122.820 -0.169 0.000 2.520 92 A HA 0.335 4.655 4.320 -0.001 0.000 0.245 92 A C 0.301 177.821 177.584 -0.106 0.000 1.072 92 A CA -0.009 51.659 52.037 -0.615 0.000 0.761 92 A CB -0.179 18.459 19.000 -0.604 0.000 1.004 92 A HN 0.886 nan 8.150 nan 0.000 0.499 93 Y N 1.438 121.616 120.300 -0.202 0.000 2.544 93 Y HA 0.052 4.602 4.550 -0.001 0.000 0.286 93 Y C 1.732 177.645 175.900 0.021 0.000 1.141 93 Y CA 0.747 58.865 58.100 0.031 0.000 1.299 93 Y CB -0.008 38.489 38.460 0.062 0.000 1.030 93 Y HN 0.756 nan 8.280 nan 0.000 0.543 94 S N -1.585 114.171 115.700 0.093 0.000 2.825 94 S HA 0.218 4.688 4.470 -0.001 0.000 0.242 94 S C 0.104 174.766 174.600 0.103 0.000 0.980 94 S CA -0.478 57.782 58.200 0.100 0.000 1.107 94 S CB -0.577 62.694 63.200 0.119 0.000 1.172 94 S HN 0.138 nan 8.310 nan 0.000 0.483 95 S N 1.373 117.106 115.700 0.055 0.000 2.584 95 S HA 0.402 4.871 4.470 -0.001 0.000 0.270 95 S C 1.038 175.680 174.600 0.070 0.000 1.346 95 S CA 0.430 58.681 58.200 0.085 0.000 1.018 95 S CB 0.887 64.109 63.200 0.036 0.000 0.899 95 S HN 0.751 nan 8.310 nan 0.000 0.542 96 T N -1.283 113.313 114.554 0.070 0.000 3.003 96 T HA 0.384 4.733 4.350 -0.001 0.000 0.261 96 T C 0.378 175.092 174.700 0.022 0.000 1.003 96 T CA -0.516 61.607 62.100 0.038 0.000 0.917 96 T CB -0.114 68.771 68.868 0.028 0.000 1.084 96 T HN 0.687 nan 8.240 nan 0.000 0.522 97 R N 1.223 121.739 120.500 0.028 0.000 2.771 97 R HA 0.579 4.919 4.340 -0.001 0.000 0.274 97 R C -3.147 173.160 176.300 0.012 0.000 0.987 97 R CA -2.203 53.906 56.100 0.015 0.000 0.908 97 R CB 1.145 31.456 30.300 0.018 0.000 1.213 97 R HN 0.049 nan 8.270 nan 0.000 0.468 98 P HA -0.020 nan 4.420 nan 0.000 0.266 98 P C -0.401 176.905 177.300 0.010 0.000 1.195 98 P CA -0.242 62.853 63.100 -0.008 0.000 0.768 98 P CB 0.389 32.080 31.700 -0.015 0.000 0.838 99 V N 3.197 123.124 119.914 0.020 0.000 2.872 99 V HA -0.007 4.113 4.120 -0.001 0.000 0.307 99 V C 0.696 176.797 176.094 0.010 0.000 1.072 99 V CA 0.180 62.501 62.300 0.034 0.000 1.148 99 V CB -0.239 31.624 31.823 0.065 0.000 0.954 99 V HN 0.483 nan 8.190 nan 0.000 0.490 100 Q N 2.166 121.962 119.800 -0.006 0.000 2.325 100 Q HA 0.498 4.838 4.340 -0.001 0.000 0.262 100 Q C -1.043 174.936 176.000 -0.033 0.000 0.968 100 Q CA -0.617 55.176 55.803 -0.016 0.000 0.877 100 Q CB 2.236 30.963 28.738 -0.018 0.000 1.253 100 Q HN 0.603 nan 8.270 nan 0.000 0.448 101 V N 5.010 124.912 119.914 -0.020 0.000 2.432 101 V HA 0.099 4.219 4.120 -0.001 0.000 0.271 101 V C 0.826 176.904 176.094 -0.028 0.000 1.046 101 V CA 0.183 62.469 62.300 -0.024 0.000 0.945 101 V CB 0.891 32.718 31.823 0.006 0.000 0.992 101 V HN 0.793 nan 8.190 nan 0.000 0.471 102 L N 3.729 124.927 121.223 -0.042 0.000 2.556 102 L HA 0.198 4.537 4.340 -0.001 0.000 0.226 102 L C 0.982 177.829 176.870 -0.039 0.000 1.089 102 L CA 0.234 55.052 54.840 -0.036 0.000 0.864 102 L CB 0.210 42.250 42.059 -0.031 0.000 1.067 102 L HN 0.739 nan 8.230 nan 0.000 0.477 103 S N -1.080 114.590 115.700 -0.050 0.000 2.648 103 S HA 0.661 5.131 4.470 -0.001 0.000 0.305 103 S C -2.664 171.924 174.600 -0.019 0.000 1.094 103 S CA -1.528 56.636 58.200 -0.060 0.000 0.983 103 S CB 1.238 64.365 63.200 -0.122 0.000 1.101 103 S HN -0.202 nan 8.310 nan 0.000 0.514 104 P HA 0.212 nan 4.420 nan 0.000 0.268 104 P C -0.710 176.639 177.300 0.081 0.000 1.204 104 P CA -0.210 62.906 63.100 0.027 0.000 0.768 104 P CB 0.239 31.949 31.700 0.017 0.000 0.842 105 Q N 2.895 122.765 119.800 0.116 0.000 3.026 105 Q HA 0.262 4.602 4.340 -0.001 0.000 0.258 105 Q C -0.208 175.899 176.000 0.179 0.000 1.388 105 Q CA 0.397 56.337 55.803 0.230 0.000 1.000 105 Q CB -0.441 28.397 28.738 0.167 0.000 1.634 105 Q HN 0.494 nan 8.270 nan 0.000 0.571 106 I N 0.529 121.236 120.570 0.228 0.000 2.499 106 I HA 0.534 4.704 4.170 -0.001 0.000 0.288 106 I C -0.312 175.916 176.117 0.186 0.000 1.048 106 I CA -1.010 60.369 61.300 0.131 0.000 1.062 106 I CB 1.979 40.028 38.000 0.082 0.000 1.238 106 I HN 0.185 nan 8.210 nan 0.000 0.426 107 A N 5.952 128.822 122.820 0.084 0.000 2.306 107 A HA 0.825 5.145 4.320 -0.001 0.000 0.330 107 A C -0.575 176.986 177.584 -0.039 0.000 1.146 107 A CA -0.533 51.541 52.037 0.061 0.000 0.827 107 A CB 1.392 20.355 19.000 -0.062 0.000 1.178 107 A HN 0.441 nan 8.150 nan 0.000 0.490 108 V N 1.727 121.583 119.914 -0.097 0.000 2.394 108 V HA 0.447 4.567 4.120 -0.001 0.000 0.282 108 V C -0.381 175.539 176.094 -0.291 0.000 1.031 108 V CA -0.370 61.829 62.300 -0.168 0.000 0.881 108 V CB 1.229 32.979 31.823 -0.122 0.000 0.982 108 V HN 0.589 nan 8.190 nan 0.000 0.451 109 V N 4.167 123.816 119.914 -0.441 0.000 2.444 109 V HA 0.534 4.654 4.120 -0.001 0.000 0.294 109 V C 0.204 176.112 176.094 -0.310 0.000 1.022 109 V CA -0.329 61.671 62.300 -0.500 0.000 0.850 109 V CB 1.922 33.248 31.823 -0.827 0.000 0.992 109 V HN 0.963 nan 8.190 nan 0.000 0.426 110 T N 1.765 116.178 114.554 -0.236 0.000 2.948 110 T HA 0.331 4.681 4.350 -0.001 0.000 0.285 110 T C 1.153 175.493 174.700 -0.600 0.000 1.019 110 T CA -0.119 61.823 62.100 -0.263 0.000 1.013 110 T CB 1.232 69.910 68.868 -0.317 0.000 1.117 110 T HN 0.952 nan 8.240 nan 0.000 0.533 111 H N 0.306 118.781 119.070 -0.990 0.000 2.489 111 H HA -0.047 4.508 4.556 -0.001 0.000 0.293 111 H C 1.398 176.237 175.328 -0.815 0.000 1.066 111 H CA 1.608 56.636 56.048 -1.701 0.000 1.305 111 H CB -0.236 28.594 29.762 -1.554 0.000 1.386 111 H HN 0.561 nan 8.280 nan 0.000 0.551 112 D N -0.052 119.846 120.400 -0.838 0.000 2.363 112 D HA 0.041 4.681 4.640 -0.001 0.000 0.226 112 D C 1.659 177.777 176.300 -0.303 0.000 1.020 112 D CA 0.666 54.384 54.000 -0.470 0.000 0.892 112 D CB -0.426 40.106 40.800 -0.446 0.000 0.900 112 D HN 0.679 nan 8.370 nan 0.000 0.531 113 G N 0.173 108.790 108.800 -0.305 0.000 2.175 113 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 113 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 113 G C 0.274 175.056 174.900 -0.197 0.000 0.982 113 G CA 0.255 45.258 45.100 -0.162 0.000 0.641 113 G HN 0.667 nan 8.290 nan 0.000 0.527 114 S N -0.595 114.947 115.700 -0.264 0.000 2.584 114 S HA 0.724 5.194 4.470 -0.001 0.000 0.273 114 S C 0.059 174.417 174.600 -0.405 0.000 1.311 114 S CA -0.333 57.682 58.200 -0.307 0.000 1.034 114 S CB 2.779 65.823 63.200 -0.261 0.000 0.939 114 S HN 1.027 nan 8.310 nan 0.000 0.513 115 V N 3.346 122.875 119.914 -0.642 0.000 2.555 115 V HA 0.496 4.616 4.120 -0.001 0.000 0.302 115 V C -0.294 175.346 176.094 -0.757 0.000 1.038 115 V CA -0.680 61.133 62.300 -0.812 0.000 0.887 115 V CB 1.685 32.718 31.823 -1.317 0.000 0.991 115 V HN 0.871 nan 8.190 nan 0.000 0.434 116 M N 4.973 124.305 119.600 -0.446 0.000 2.243 116 M HA 0.544 5.024 4.480 -0.001 0.000 0.324 116 M C -1.670 174.599 176.300 -0.052 0.000 1.031 116 M CA -0.313 54.847 55.300 -0.233 0.000 0.949 116 M CB 1.652 34.157 32.600 -0.157 0.000 1.615 116 M HN 0.691 nan 8.290 nan 0.000 0.430 117 F N 6.096 125.967 119.950 -0.132 0.000 2.579 117 F HA 0.563 5.089 4.527 -0.001 0.000 0.325 117 F C -1.284 174.519 175.800 0.005 0.000 1.162 117 F CA -1.030 56.963 58.000 -0.011 0.000 0.946 117 F CB 0.907 40.002 39.000 0.160 0.000 1.211 117 F HN 0.476 nan 8.300 nan 0.000 0.447 118 I N 8.431 128.775 120.570 -0.378 0.000 2.833 118 I HA 0.238 4.408 4.170 -0.001 0.000 0.286 118 I C -2.426 173.404 176.117 -0.479 0.000 1.287 118 I CA -1.606 59.465 61.300 -0.380 0.000 1.046 118 I CB 0.878 38.753 38.000 -0.208 0.000 1.612 118 I HN 0.303 nan 8.210 nan 0.000 0.585 119 P HA 0.201 nan 4.420 nan 0.000 0.276 119 P C -0.275 176.903 177.300 -0.203 0.000 1.230 119 P CA -0.081 62.750 63.100 -0.448 0.000 0.776 119 P CB 1.478 32.883 31.700 -0.493 0.000 0.888 120 A N 3.911 126.646 122.820 -0.142 0.000 2.328 120 A HA 0.425 4.745 4.320 -0.001 0.000 0.284 120 A C 0.027 177.552 177.584 -0.099 0.000 1.160 120 A CA -0.208 51.827 52.037 -0.003 0.000 0.818 120 A CB 0.229 19.253 19.000 0.040 0.000 1.087 120 A HN 0.602 nan 8.150 nan 0.000 0.504 121 Q N 0.315 119.970 119.800 -0.242 0.000 2.421 121 Q HA 0.515 4.855 4.340 -0.001 0.000 0.280 121 Q C -0.742 175.020 176.000 -0.398 0.000 1.085 121 Q CA -0.735 54.866 55.803 -0.335 0.000 0.807 121 Q CB 2.851 31.339 28.738 -0.417 0.000 1.405 121 Q HN 0.774 nan 8.270 nan 0.000 0.419 122 R N 1.906 122.281 120.500 -0.208 0.000 2.437 122 R HA 0.597 4.937 4.340 -0.001 0.000 0.310 122 R C -1.844 174.437 176.300 -0.030 0.000 0.955 122 R CA -0.623 55.406 56.100 -0.119 0.000 0.851 122 R CB 0.897 31.165 30.300 -0.054 0.000 1.161 122 R HN 0.564 nan 8.270 nan 0.000 0.446 123 L N 2.580 123.845 121.223 0.070 0.000 2.385 123 L HA 0.467 4.806 4.340 -0.001 0.000 0.273 123 L C -1.300 175.713 176.870 0.238 0.000 0.990 123 L CA -0.041 54.916 54.840 0.195 0.000 0.821 123 L CB 2.455 44.740 42.059 0.377 0.000 1.279 123 L HN 0.505 nan 8.230 nan 0.000 0.412 124 S N 5.122 120.929 115.700 0.179 0.000 2.442 124 S HA 0.781 5.250 4.470 -0.001 0.000 0.297 124 S C -0.824 173.902 174.600 0.211 0.000 1.131 124 S CA -0.342 57.939 58.200 0.134 0.000 1.092 124 S CB 0.478 63.709 63.200 0.051 0.000 0.998 124 S HN 0.524 nan 8.310 nan 0.000 0.478 125 F N -0.008 119.943 119.950 0.001 0.000 2.664 125 F HA 0.663 5.189 4.527 -0.001 0.000 0.317 125 F C -0.914 174.882 175.800 -0.007 0.000 1.108 125 F CA -1.639 56.354 58.000 -0.011 0.000 0.957 125 F CB 0.966 39.947 39.000 -0.031 0.000 1.365 125 F HN 0.267 nan 8.300 nan 0.000 0.475 126 M N 3.080 122.733 119.600 0.087 0.000 2.292 126 M HA 0.342 4.822 4.480 -0.001 0.000 0.342 126 M C -0.851 175.397 176.300 -0.087 0.000 1.538 126 M CA 0.075 55.368 55.300 -0.011 0.000 1.163 126 M CB 0.279 32.923 32.600 0.074 0.000 1.823 126 M HN 0.699 nan 8.290 nan 0.000 0.462 127 c N 3.965 122.447 118.600 -0.198 0.000 2.832 127 c HA 0.313 4.883 4.570 -0.001 0.000 0.383 127 c C -1.178 172.853 174.090 -0.099 0.000 1.046 127 c CA -0.953 55.269 56.329 -0.178 0.000 1.242 127 c CB 1.253 43.497 42.510 -0.443 0.000 1.693 127 c HN 0.856 nan 8.230 nan 0.000 0.497 128 D N 6.844 127.219 120.400 -0.040 0.000 2.339 128 D HA 0.381 5.021 4.640 -0.001 0.000 0.241 128 D C -1.264 175.010 176.300 -0.042 0.000 1.183 128 D CA -1.758 52.221 54.000 -0.035 0.000 0.859 128 D CB 1.536 42.322 40.800 -0.024 0.000 1.067 128 D HN 0.535 nan 8.370 nan 0.000 0.484 129 P HA 0.048 nan 4.420 nan 0.000 0.253 129 P C -0.071 177.164 177.300 -0.109 0.000 1.260 129 P CA -0.213 62.837 63.100 -0.083 0.000 0.800 129 P CB -0.078 31.607 31.700 -0.026 0.000 1.162 130 T N 1.059 115.568 114.554 -0.074 0.000 2.822 130 T HA 0.273 4.622 4.350 -0.001 0.000 0.288 130 T C 1.477 176.119 174.700 -0.097 0.000 0.991 130 T CA 1.728 63.789 62.100 -0.065 0.000 1.176 130 T CB -0.340 68.501 68.868 -0.044 0.000 0.951 130 T HN 0.405 nan 8.240 nan 0.000 0.526 131 G N 1.791 110.538 108.800 -0.087 0.000 2.179 131 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.220 131 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.220 131 G C 1.017 175.838 174.900 -0.132 0.000 0.990 131 G CA 0.237 45.277 45.100 -0.100 0.000 0.646 131 G HN 1.075 nan 8.290 nan 0.000 0.517 132 V N -1.443 118.383 119.914 -0.147 0.000 2.867 132 V HA 0.022 4.141 4.120 -0.001 0.000 0.260 132 V C 2.070 178.154 176.094 -0.018 0.000 1.099 132 V CA 2.473 64.698 62.300 -0.126 0.000 1.122 132 V CB -0.415 31.387 31.823 -0.035 0.000 0.708 132 V HN 0.207 nan 8.190 nan 0.000 0.490 133 D N 1.795 122.186 120.400 -0.016 0.000 2.144 133 D HA -0.044 4.596 4.640 -0.001 0.000 0.199 133 D C 1.711 178.001 176.300 -0.017 0.000 0.984 133 D CA 1.450 55.447 54.000 -0.006 0.000 0.834 133 D CB -0.326 40.469 40.800 -0.008 0.000 0.955 133 D HN 0.780 nan 8.370 nan 0.000 0.465 134 S N -0.274 115.405 115.700 -0.035 0.000 2.608 134 S HA 0.060 4.529 4.470 -0.001 0.000 0.261 134 S C 1.266 175.848 174.600 -0.030 0.000 1.314 134 S CA -0.632 57.548 58.200 -0.033 0.000 0.992 134 S CB 1.664 64.838 63.200 -0.042 0.000 0.935 134 S HN 0.156 nan 8.310 nan 0.000 0.564 135 E N 0.436 120.621 120.200 -0.024 0.000 2.047 135 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 135 E C 1.667 178.251 176.600 -0.026 0.000 0.987 135 E CA 1.253 57.641 56.400 -0.020 0.000 0.799 135 E CB -0.179 29.512 29.700 -0.015 0.000 0.752 135 E HN 0.851 nan 8.360 nan 0.000 0.449 136 E N -0.355 119.825 120.200 -0.033 0.000 2.482 136 E HA 0.063 4.412 4.350 -0.001 0.000 0.196 136 E C 0.676 177.237 176.600 -0.065 0.000 1.047 136 E CA 0.170 56.546 56.400 -0.039 0.000 0.869 136 E CB 0.229 29.909 29.700 -0.034 0.000 0.836 136 E HN 0.417 nan 8.360 nan 0.000 0.520 137 G N 0.788 109.535 108.800 -0.087 0.000 2.645 137 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.246 137 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.246 137 G C -0.231 174.527 174.900 -0.237 0.000 1.322 137 G CA -0.446 44.556 45.100 -0.164 0.000 0.898 137 G HN 0.442 nan 8.290 nan 0.000 0.573 138 A N -1.284 121.262 122.820 -0.456 0.000 2.337 138 A HA 0.887 5.207 4.320 -0.001 0.000 0.331 138 A C 0.165 177.549 177.584 -0.334 0.000 1.137 138 A CA 0.610 52.380 52.037 -0.445 0.000 0.807 138 A CB 1.616 20.248 19.000 -0.614 0.000 1.250 138 A HN 1.520 nan 8.150 nan 0.000 0.468 139 T N 1.016 115.499 114.554 -0.119 0.000 2.786 139 T HA 0.532 4.881 4.350 -0.001 0.000 0.283 139 T C -0.702 174.062 174.700 0.105 0.000 0.992 139 T CA -0.161 61.955 62.100 0.026 0.000 0.954 139 T CB 0.420 69.296 68.868 0.014 0.000 0.934 139 T HN 0.709 nan 8.240 nan 0.000 0.440 140 c N 2.347 121.082 118.600 0.225 0.000 2.971 140 c HA 1.013 5.583 4.570 -0.001 0.000 0.310 140 c C -0.189 174.046 174.090 0.240 0.000 1.285 140 c CA -0.635 55.848 56.329 0.256 0.000 1.593 140 c CB 1.393 44.105 42.510 0.335 0.000 2.076 140 c HN 1.051 nan 8.230 nan 0.000 0.472 141 A N 0.642 123.622 122.820 0.267 0.000 2.517 141 A HA 0.790 5.110 4.320 -0.001 0.000 0.297 141 A C -1.593 176.017 177.584 0.043 0.000 1.050 141 A CA -0.390 51.713 52.037 0.110 0.000 0.694 141 A CB 1.516 20.559 19.000 0.071 0.000 1.277 141 A HN 1.417 nan 8.150 nan 0.000 0.400 142 V N 2.913 122.706 119.914 -0.202 0.000 2.612 142 V HA 0.505 4.625 4.120 -0.001 0.000 0.301 142 V C -0.844 175.039 176.094 -0.352 0.000 1.059 142 V CA -0.637 61.425 62.300 -0.397 0.000 0.886 142 V CB 1.672 32.898 31.823 -0.994 0.000 1.007 142 V HN 0.907 nan 8.190 nan 0.000 0.426 143 K N 5.706 125.934 120.400 -0.286 0.000 2.174 143 K HA 0.589 4.909 4.320 -0.001 0.000 0.275 143 K C -1.359 174.882 176.600 -0.598 0.000 1.015 143 K CA -0.053 56.081 56.287 -0.254 0.000 0.933 143 K CB 1.293 33.741 32.500 -0.085 0.000 1.025 143 K HN 0.568 nan 8.250 nan 0.000 0.463 144 F N 0.251 119.966 119.950 -0.391 0.000 2.507 144 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 144 F C 0.613 176.163 175.800 -0.416 0.000 1.116 144 F CA -0.374 57.406 58.000 -0.367 0.000 0.930 144 F CB 2.530 41.508 39.000 -0.037 0.000 1.146 144 F HN 0.636 nan 8.300 nan 0.000 0.447 145 G N 0.417 109.043 108.800 -0.290 0.000 2.559 145 G HA2 0.382 4.342 3.960 -0.001 0.000 0.291 145 G HA3 0.382 4.342 3.960 -0.001 0.000 0.291 145 G C -1.569 173.516 174.900 0.309 0.000 1.424 145 G CA -0.917 44.202 45.100 0.032 0.000 0.786 145 G HN 0.579 nan 8.290 nan 0.000 0.485 146 S N -0.365 115.550 115.700 0.358 0.000 2.549 146 S HA 0.050 4.520 4.470 -0.001 0.000 0.286 146 S C 1.050 175.950 174.600 0.500 0.000 1.314 146 S CA -0.035 58.410 58.200 0.409 0.000 1.062 146 S CB 0.180 63.620 63.200 0.401 0.000 0.865 146 S HN 0.569 nan 8.310 nan 0.000 0.498 147 W N 4.368 125.804 121.300 0.226 0.000 2.453 147 W HA -0.010 4.649 4.660 -0.001 0.000 0.289 147 W C 1.321 177.863 176.519 0.039 0.000 1.215 147 W CA 1.417 58.842 57.345 0.134 0.000 1.297 147 W CB 0.125 29.631 29.460 0.078 0.000 1.113 147 W HN 0.739 nan 8.180 nan 0.000 0.551 148 V N -3.481 116.482 119.914 0.081 0.000 3.432 148 V HA 0.272 4.391 4.120 -0.001 0.000 0.298 148 V C -0.888 175.096 176.094 -0.184 0.000 1.464 148 V CA -0.181 62.032 62.300 -0.144 0.000 1.046 148 V CB -0.752 30.938 31.823 -0.221 0.000 0.887 148 V HN -0.039 nan 8.190 nan 0.000 0.441 149 Y N 2.421 122.810 120.300 0.149 0.000 2.328 149 Y HA 0.735 5.285 4.550 0.000 0.000 0.336 149 Y C 0.995 176.968 175.900 0.121 0.000 0.960 149 Y CA -0.416 57.764 58.100 0.134 0.000 1.134 149 Y CB 1.732 40.287 38.460 0.158 0.000 1.166 149 Y HN 0.312 nan 8.280 nan 0.000 0.464 150 S N 0.933 116.748 115.700 0.193 0.000 2.626 150 S HA 0.233 4.702 4.470 -0.001 0.000 0.257 150 S C 1.612 176.189 174.600 -0.038 0.000 1.288 150 S CA -0.127 58.007 58.200 -0.109 0.000 0.980 150 S CB 0.724 63.605 63.200 -0.532 0.000 0.975 150 S HN 0.913 nan 8.310 nan 0.000 0.577 151 G N -0.440 108.254 108.800 -0.177 0.000 2.498 151 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.219 151 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.219 151 G C 0.776 175.790 174.900 0.190 0.000 1.119 151 G CA 0.246 45.346 45.100 0.001 0.000 0.766 151 G HN 0.594 nan 8.290 nan 0.000 0.552 152 F N 0.534 120.428 119.950 -0.092 0.000 2.456 152 F HA 0.211 4.737 4.527 -0.001 0.000 0.298 152 F C 2.345 178.128 175.800 -0.028 0.000 1.104 152 F CA 0.417 58.386 58.000 -0.053 0.000 1.435 152 F CB 0.159 39.126 39.000 -0.055 0.000 1.078 152 F HN 0.239 nan 8.300 nan 0.000 0.546 153 E N -0.754 119.550 120.200 0.174 0.000 2.207 153 E HA 0.252 4.602 4.350 -0.001 0.000 0.197 153 E C 0.160 176.745 176.600 -0.025 0.000 0.914 153 E CA 0.403 56.842 56.400 0.064 0.000 0.914 153 E CB 0.755 30.543 29.700 0.147 0.000 0.893 153 E HN 0.042 nan 8.360 nan 0.000 0.479 154 I N 1.562 122.155 120.570 0.037 0.000 2.418 154 I HA 0.209 4.378 4.170 -0.001 0.000 0.287 154 I C -1.081 175.084 176.117 0.079 0.000 1.008 154 I CA -0.766 60.556 61.300 0.037 0.000 1.104 154 I CB 1.710 39.754 38.000 0.073 0.000 1.264 154 I HN -0.057 nan 8.210 nan 0.000 0.438 155 D N 7.062 127.501 120.400 0.066 0.000 2.412 155 D HA 0.264 4.904 4.640 -0.001 0.000 0.224 155 D C -0.884 175.462 176.300 0.077 0.000 1.093 155 D CA -0.430 53.613 54.000 0.071 0.000 0.850 155 D CB 1.144 41.977 40.800 0.056 0.000 1.046 155 D HN 0.177 nan 8.370 nan 0.000 0.507 156 L N 3.836 125.111 121.223 0.087 0.000 2.305 156 L HA 0.426 4.766 4.340 -0.001 0.000 0.281 156 L C -0.282 176.630 176.870 0.070 0.000 1.085 156 L CA 0.206 55.099 54.840 0.088 0.000 0.813 156 L CB 0.623 42.746 42.059 0.107 0.000 1.157 156 L HN 0.313 nan 8.230 nan 0.000 0.436 157 K N 2.102 122.538 120.400 0.060 0.000 2.508 157 K HA 0.660 4.980 4.320 -0.001 0.000 0.260 157 K C -1.145 175.474 176.600 0.031 0.000 0.949 157 K CA -0.518 55.796 56.287 0.046 0.000 0.834 157 K CB 1.795 34.321 32.500 0.044 0.000 1.365 157 K HN 0.747 nan 8.250 nan 0.000 0.437 158 T N -1.407 113.162 114.554 0.025 0.000 2.942 158 T HA 0.360 4.709 4.350 -0.001 0.000 0.289 158 T C 0.051 174.757 174.700 0.010 0.000 1.044 158 T CA -0.658 61.450 62.100 0.012 0.000 1.023 158 T CB 1.429 70.309 68.868 0.021 0.000 1.123 158 T HN 0.458 nan 8.240 nan 0.000 0.512 159 D N 0.071 120.472 120.400 0.001 0.000 2.324 159 D HA 0.175 4.815 4.640 -0.001 0.000 0.212 159 D C 0.710 177.013 176.300 0.005 0.000 0.984 159 D CA 0.834 54.834 54.000 0.001 0.000 0.885 159 D CB 0.713 41.510 40.800 -0.006 0.000 0.996 159 D HN 0.666 nan 8.370 nan 0.000 0.505 160 T N -0.480 114.079 114.554 0.008 0.000 2.883 160 T HA 0.228 4.578 4.350 -0.001 0.000 0.301 160 T C -0.542 174.169 174.700 0.018 0.000 1.158 160 T CA -0.627 61.480 62.100 0.012 0.000 1.007 160 T CB 1.904 70.779 68.868 0.011 0.000 1.186 160 T HN -0.099 nan 8.240 nan 0.000 0.499 161 D N 1.028 121.440 120.400 0.019 0.000 2.333 161 D HA 0.063 4.702 4.640 -0.001 0.000 0.208 161 D C 0.306 176.619 176.300 0.021 0.000 0.984 161 D CA 0.401 54.414 54.000 0.022 0.000 0.873 161 D CB 0.198 41.009 40.800 0.019 0.000 0.935 161 D HN 0.218 nan 8.370 nan 0.000 0.521 162 Q N 1.273 121.084 119.800 0.019 0.000 2.322 162 Q HA 0.251 4.590 4.340 -0.001 0.000 0.256 162 Q C -0.295 175.719 176.000 0.025 0.000 0.960 162 Q CA -0.543 55.270 55.803 0.017 0.000 0.934 162 Q CB 2.084 30.830 28.738 0.013 0.000 1.200 162 Q HN 0.117 nan 8.270 nan 0.000 0.435 163 V N 2.763 122.692 119.914 0.024 0.000 2.694 163 V HA -0.116 4.003 4.120 -0.001 0.000 0.306 163 V C 0.717 176.833 176.094 0.036 0.000 1.054 163 V CA 0.195 62.518 62.300 0.038 0.000 1.161 163 V CB 0.371 32.202 31.823 0.013 0.000 0.916 163 V HN 0.630 nan 8.190 nan 0.000 0.490 164 D N 4.406 124.836 120.400 0.050 0.000 2.363 164 D HA 0.113 4.752 4.640 -0.001 0.000 0.263 164 D C 0.475 176.809 176.300 0.057 0.000 1.258 164 D CA 0.303 54.332 54.000 0.048 0.000 0.907 164 D CB 0.674 41.505 40.800 0.052 0.000 1.107 164 D HN 0.483 nan 8.370 nan 0.000 0.495 165 L N 2.738 123.993 121.223 0.053 0.000 2.769 165 L HA 0.040 4.380 4.340 -0.001 0.000 0.240 165 L C 1.854 178.783 176.870 0.099 0.000 1.163 165 L CA -0.080 54.805 54.840 0.076 0.000 0.962 165 L CB 0.147 42.217 42.059 0.019 0.000 1.258 165 L HN 0.296 nan 8.230 nan 0.000 0.513 166 S N -2.689 113.058 115.700 0.077 0.000 2.603 166 S HA 0.029 4.499 4.470 -0.001 0.000 0.220 166 S C 1.371 176.021 174.600 0.084 0.000 0.967 166 S CA 0.199 58.444 58.200 0.074 0.000 0.920 166 S CB 0.180 63.413 63.200 0.056 0.000 0.773 166 S HN 0.209 nan 8.310 nan 0.000 0.529 167 S N 0.157 115.911 115.700 0.089 0.000 2.650 167 S HA 0.334 4.804 4.470 -0.001 0.000 0.240 167 S C -0.345 174.299 174.600 0.074 0.000 1.007 167 S CA -0.732 57.509 58.200 0.069 0.000 0.984 167 S CB -0.145 63.074 63.200 0.031 0.000 0.910 167 S HN 0.660 nan 8.310 nan 0.000 0.509 168 Y N 2.700 123.015 120.300 0.024 0.000 2.620 168 Y HA 0.107 4.657 4.550 -0.001 0.000 0.330 168 Y C 0.019 175.980 175.900 0.102 0.000 1.186 168 Y CA -0.483 57.645 58.100 0.047 0.000 1.467 168 Y CB 0.133 38.614 38.460 0.034 0.000 1.262 168 Y HN 0.295 nan 8.280 nan 0.000 0.550 169 Y N 6.576 126.492 120.300 -0.639 0.000 2.713 169 Y HA 0.217 4.767 4.550 -0.000 0.000 0.341 169 Y C 0.952 176.760 175.900 -0.152 0.000 1.167 169 Y CA -0.491 57.398 58.100 -0.352 0.000 1.503 169 Y CB 0.432 38.664 38.460 -0.379 0.000 1.199 169 Y HN 0.784 nan 8.280 nan 0.000 0.525 170 A N 3.594 126.264 122.820 -0.250 0.000 2.070 170 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 170 A C 1.856 179.188 177.584 -0.420 0.000 1.159 170 A CA 1.768 53.683 52.037 -0.204 0.000 0.656 170 A CB -0.351 18.596 19.000 -0.088 0.000 0.800 170 A HN 0.661 nan 8.150 nan 0.000 0.453 171 S N -0.420 114.653 115.700 -1.045 0.000 2.568 171 S HA 0.201 4.670 4.470 -0.001 0.000 0.232 171 S C 0.672 174.869 174.600 -0.671 0.000 0.975 171 S CA 0.015 57.746 58.200 -0.782 0.000 0.949 171 S CB -0.096 62.779 63.200 -0.540 0.000 0.829 171 S HN 0.501 nan 8.310 nan 0.000 0.479 172 S N 1.956 117.271 115.700 -0.641 0.000 2.558 172 S HA 0.034 4.504 4.470 -0.001 0.000 0.287 172 S C 1.408 175.997 174.600 -0.017 0.000 1.321 172 S CA -0.160 58.008 58.200 -0.053 0.000 1.048 172 S CB 0.382 63.647 63.200 0.109 0.000 0.844 172 S HN 0.182 nan 8.310 nan 0.000 0.512 173 K N 2.316 122.702 120.400 -0.024 0.000 2.281 173 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 173 K C -0.291 176.055 176.600 -0.424 0.000 1.046 173 K CA 1.318 57.438 56.287 -0.278 0.000 0.938 173 K CB -0.300 31.923 32.500 -0.462 0.000 0.737 173 K HN 0.641 nan 8.250 nan 0.000 0.458 174 Y N 1.201 121.610 120.300 0.181 0.000 2.350 174 Y HA 0.178 4.727 4.550 -0.001 0.000 0.338 174 Y C 0.231 176.273 175.900 0.236 0.000 0.961 174 Y CA -1.491 56.748 58.100 0.232 0.000 1.100 174 Y CB 1.327 39.970 38.460 0.303 0.000 1.179 174 Y HN -0.003 nan 8.280 nan 0.000 0.454 175 E N 2.897 123.263 120.200 0.276 0.000 2.242 175 E HA 0.514 4.863 4.350 -0.001 0.000 0.275 175 E C -1.013 175.608 176.600 0.034 0.000 1.002 175 E CA -0.773 55.695 56.400 0.114 0.000 0.841 175 E CB 1.509 31.248 29.700 0.065 0.000 1.109 175 E HN 0.348 nan 8.360 nan 0.000 0.394 176 I N 3.836 124.286 120.570 -0.200 0.000 2.315 176 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 176 I C 1.033 177.103 176.117 -0.078 0.000 1.006 176 I CA -0.467 60.722 61.300 -0.184 0.000 1.265 176 I CB 0.889 38.623 38.000 -0.444 0.000 1.387 176 I HN 0.776 nan 8.210 nan 0.000 0.475 177 L N 4.240 125.461 121.223 -0.004 0.000 2.307 177 L HA 0.063 4.403 4.340 -0.001 0.000 0.211 177 L C 0.697 177.560 176.870 -0.012 0.000 1.099 177 L CA 0.534 55.371 54.840 -0.005 0.000 0.816 177 L CB -0.171 41.893 42.059 0.008 0.000 0.952 177 L HN 0.837 nan 8.230 nan 0.000 0.455 178 S N -1.186 114.509 115.700 -0.009 0.000 2.622 178 S HA 0.707 5.177 4.470 -0.001 0.000 0.275 178 S C -1.325 173.270 174.600 -0.008 0.000 1.112 178 S CA -0.350 57.843 58.200 -0.011 0.000 0.837 178 S CB 1.800 65.000 63.200 0.000 0.000 1.082 178 S HN 0.104 nan 8.310 nan 0.000 0.456 179 A N 1.569 124.379 122.820 -0.016 0.000 2.466 179 A HA 0.843 5.162 4.320 -0.001 0.000 0.284 179 A C -0.272 177.301 177.584 -0.018 0.000 1.049 179 A CA -0.192 51.832 52.037 -0.022 0.000 0.760 179 A CB 1.074 20.049 19.000 -0.041 0.000 1.274 179 A HN 1.888 nan 8.150 nan 0.000 0.412 180 T N -0.128 114.414 114.554 -0.020 0.000 2.916 180 T HA 0.774 5.123 4.350 -0.001 0.000 0.292 180 T C -0.753 173.935 174.700 -0.020 0.000 1.055 180 T CA -0.722 61.372 62.100 -0.009 0.000 1.009 180 T CB 1.681 70.550 68.868 0.001 0.000 1.118 180 T HN 0.929 nan 8.240 nan 0.000 0.497 181 Q N 0.453 120.258 119.800 0.008 0.000 2.337 181 Q HA 0.582 4.922 4.340 -0.001 0.000 0.260 181 Q C -1.502 174.522 176.000 0.041 0.000 0.982 181 Q CA -0.854 54.966 55.803 0.028 0.000 0.734 181 Q CB 1.517 30.313 28.738 0.097 0.000 1.272 181 Q HN 0.612 nan 8.270 nan 0.000 0.461 182 T N 1.695 116.272 114.554 0.037 0.000 2.841 182 T HA 0.425 4.775 4.350 -0.001 0.000 0.283 182 T C -0.619 174.109 174.700 0.046 0.000 1.000 182 T CA -0.765 61.357 62.100 0.037 0.000 0.977 182 T CB 1.743 70.628 68.868 0.028 0.000 0.979 182 T HN 0.514 nan 8.240 nan 0.000 0.446 183 R N 2.108 122.635 120.500 0.045 0.000 2.442 183 R HA 0.261 4.600 4.340 -0.001 0.000 0.291 183 R C -0.523 175.803 176.300 0.043 0.000 1.069 183 R CA -0.000 56.129 56.100 0.048 0.000 1.022 183 R CB 0.387 30.714 30.300 0.045 0.000 0.976 183 R HN 0.615 nan 8.270 nan 0.000 0.443 184 Q N 2.652 122.480 119.800 0.047 0.000 2.337 184 Q HA 0.366 4.705 4.340 -0.001 0.000 0.270 184 Q C -1.380 174.636 176.000 0.026 0.000 1.043 184 Q CA -0.892 54.934 55.803 0.038 0.000 0.794 184 Q CB 3.036 31.801 28.738 0.045 0.000 1.281 184 Q HN 0.336 nan 8.270 nan 0.000 0.446 185 V N 2.708 122.611 119.914 -0.019 0.000 2.357 185 V HA 0.286 4.406 4.120 -0.001 0.000 0.284 185 V C -0.357 175.575 176.094 -0.269 0.000 1.018 185 V CA -0.622 61.622 62.300 -0.094 0.000 0.841 185 V CB 1.360 33.126 31.823 -0.095 0.000 0.991 185 V HN 0.719 nan 8.190 nan 0.000 0.437 186 Q N 2.670 122.353 119.800 -0.194 0.000 2.214 186 Q HA 0.577 4.917 4.340 -0.001 0.000 0.251 186 Q C -1.302 174.526 176.000 -0.287 0.000 0.936 186 Q CA -0.680 54.991 55.803 -0.220 0.000 0.894 186 Q CB 1.334 30.086 28.738 0.024 0.000 1.252 186 Q HN 0.920 nan 8.270 nan 0.000 0.448 187 H N 0.725 119.851 119.070 0.094 0.000 3.013 187 H HA 0.282 4.837 4.556 -0.001 0.000 0.326 187 H C -1.682 173.693 175.328 0.079 0.000 0.973 187 H CA -0.594 55.527 56.048 0.123 0.000 1.369 187 H CB -0.100 29.699 29.762 0.061 0.000 1.598 187 H HN 0.482 nan 8.280 nan 0.000 0.518 188 Y N 1.223 121.627 120.300 0.173 0.000 2.359 188 Y HA 0.060 4.610 4.550 -0.000 0.000 0.330 188 Y C 1.792 177.728 175.900 0.061 0.000 1.143 188 Y CA 0.411 58.553 58.100 0.071 0.000 1.318 188 Y CB 1.199 39.659 38.460 0.000 0.000 1.234 188 Y HN 0.849 nan 8.280 nan 0.000 0.522 189 S N 0.484 116.274 115.700 0.150 0.000 2.442 189 S HA -0.243 4.226 4.470 -0.001 0.000 0.236 189 S C 2.167 176.827 174.600 0.100 0.000 1.007 189 S CA 0.758 59.014 58.200 0.094 0.000 0.965 189 S CB -1.047 62.181 63.200 0.046 0.000 0.773 189 S HN 0.976 nan 8.310 nan 0.000 0.504 190 C N 2.106 121.491 119.300 0.142 0.000 2.336 190 C HA -0.129 4.331 4.460 -0.001 0.000 0.272 190 C C 1.321 176.348 174.990 0.060 0.000 1.160 190 C CA 0.413 59.481 59.018 0.083 0.000 1.783 190 C CB -1.882 25.883 27.740 0.042 0.000 2.050 190 C HN 0.874 nan 8.230 nan 0.000 0.443 191 C N -3.856 115.496 119.300 0.087 0.000 3.239 191 C HA 0.536 4.996 4.460 -0.001 0.000 0.329 191 C C -1.608 173.404 174.990 0.037 0.000 1.252 191 C CA -0.940 58.109 59.018 0.051 0.000 1.323 191 C CB 0.172 27.935 27.740 0.038 0.000 1.663 191 C HN 0.265 nan 8.230 nan 0.000 0.487 192 P HA 0.001 nan 4.420 nan 0.000 0.222 192 P C 0.046 177.190 177.300 -0.260 0.000 1.147 192 P CA 1.193 64.261 63.100 -0.053 0.000 0.790 192 P CB 0.108 31.814 31.700 0.009 0.000 0.780 193 E N 1.454 121.381 120.200 -0.455 0.000 2.415 193 E HA 0.062 4.412 4.350 -0.001 0.000 0.263 193 E C -2.025 174.227 176.600 -0.580 0.000 0.995 193 E CA -1.531 54.329 56.400 -0.901 0.000 0.915 193 E CB -0.499 28.677 29.700 -0.874 0.000 0.951 193 E HN 0.295 nan 8.360 nan 0.000 0.449 194 P HA 0.068 nan 4.420 nan 0.000 0.277 194 P C -1.166 175.838 177.300 -0.494 0.000 1.240 194 P CA -0.166 62.757 63.100 -0.296 0.000 0.798 194 P CB 0.473 32.086 31.700 -0.146 0.000 0.979 195 Y N 1.169 121.449 120.300 -0.032 0.000 2.331 195 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 195 Y C 0.486 176.414 175.900 0.047 0.000 0.960 195 Y CA -0.887 57.230 58.100 0.028 0.000 1.130 195 Y CB 1.354 39.856 38.460 0.070 0.000 1.164 195 Y HN 0.108 nan 8.280 nan 0.000 0.458 196 I N 3.464 124.145 120.570 0.185 0.000 2.428 196 I HA 0.369 4.538 4.170 -0.001 0.000 0.296 196 I C -0.448 175.787 176.117 0.196 0.000 0.985 196 I CA -0.769 60.619 61.300 0.147 0.000 1.260 196 I CB 1.282 39.346 38.000 0.108 0.000 1.389 196 I HN 0.706 nan 8.210 nan 0.000 0.484 197 D N 3.730 124.217 120.400 0.146 0.000 2.661 197 D HA 0.521 5.161 4.640 -0.001 0.000 0.228 197 D C -1.416 174.933 176.300 0.080 0.000 1.210 197 D CA -0.572 53.491 54.000 0.105 0.000 0.826 197 D CB 1.977 42.853 40.800 0.128 0.000 1.542 197 D HN 0.138 nan 8.370 nan 0.000 0.447 198 V N 1.754 121.718 119.914 0.084 0.000 2.370 198 V HA 0.396 4.516 4.120 -0.001 0.000 0.283 198 V C -0.144 176.012 176.094 0.104 0.000 1.023 198 V CA -0.863 61.501 62.300 0.106 0.000 0.857 198 V CB 1.207 33.118 31.823 0.147 0.000 0.985 198 V HN 0.695 nan 8.190 nan 0.000 0.443 199 N N 4.069 122.803 118.700 0.057 0.000 2.426 199 N HA 0.344 5.084 4.740 -0.001 0.000 0.257 199 N C -0.937 174.557 175.510 -0.026 0.000 1.002 199 N CA -0.735 52.325 53.050 0.017 0.000 0.942 199 N CB 1.236 39.732 38.487 0.016 0.000 1.112 199 N HN 0.543 nan 8.380 nan 0.000 0.499 200 L N 5.705 126.872 121.223 -0.094 0.000 2.283 200 L HA 0.290 4.630 4.340 -0.001 0.000 0.287 200 L C -1.040 175.752 176.870 -0.130 0.000 1.073 200 L CA -0.254 54.460 54.840 -0.211 0.000 0.822 200 L CB 0.840 42.625 42.059 -0.457 0.000 1.186 200 L HN 0.223 nan 8.230 nan 0.000 0.436 201 V N 6.357 126.230 119.914 -0.068 0.000 2.328 201 V HA 0.418 4.538 4.120 -0.001 0.000 0.278 201 V C -0.208 175.895 176.094 0.014 0.000 1.021 201 V CA -0.653 61.643 62.300 -0.006 0.000 0.838 201 V CB 1.464 33.294 31.823 0.011 0.000 0.999 201 V HN 0.463 nan 8.190 nan 0.000 0.447 202 V N 5.078 125.035 119.914 0.072 0.000 2.417 202 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 202 V C -0.047 176.201 176.094 0.256 0.000 1.024 202 V CA -0.825 61.543 62.300 0.113 0.000 0.861 202 V CB 1.720 33.582 31.823 0.066 0.000 0.985 202 V HN 0.808 nan 8.190 nan 0.000 0.436 203 K N 5.245 125.771 120.400 0.209 0.000 2.358 203 K HA 0.749 5.069 4.320 -0.001 0.000 0.260 203 K C -1.208 175.544 176.600 0.254 0.000 0.956 203 K CA -0.440 55.960 56.287 0.189 0.000 0.834 203 K CB 1.267 33.805 32.500 0.065 0.000 1.102 203 K HN 0.655 nan 8.250 nan 0.000 0.431 204 F N 1.075 121.012 119.950 -0.022 0.000 2.686 204 F HA 0.632 5.159 4.527 -0.001 0.000 0.311 204 F C -1.221 174.605 175.800 0.042 0.000 1.128 204 F CA -1.230 56.768 58.000 -0.004 0.000 0.946 204 F CB 1.196 40.188 39.000 -0.013 0.000 1.336 204 F HN 0.446 nan 8.300 nan 0.000 0.457 205 R N 0.324 120.935 120.500 0.185 0.000 2.764 205 R HA 0.449 4.789 4.340 -0.001 0.000 0.270 205 R C -1.665 174.823 176.300 0.313 0.000 1.014 205 R CA -0.978 55.200 56.100 0.130 0.000 0.904 205 R CB 1.683 31.998 30.300 0.025 0.000 1.236 205 R HN 0.813 nan 8.270 nan 0.000 0.466 206 E N 1.875 122.211 120.200 0.227 0.000 2.480 206 E HA -0.062 4.288 4.350 -0.001 0.000 0.258 206 E C -0.342 176.267 176.600 0.015 0.000 0.984 206 E CA 0.257 56.693 56.400 0.060 0.000 0.930 206 E CB 0.699 30.406 29.700 0.013 0.000 0.936 206 E HN 0.252 nan 8.360 nan 0.000 0.466 207 R N 4.130 124.606 120.500 -0.040 0.000 2.389 207 R HA 0.288 4.628 4.340 -0.001 0.000 0.295 207 R C -0.084 176.195 176.300 -0.035 0.000 1.075 207 R CA 0.257 56.345 56.100 -0.020 0.000 1.005 207 R CB 0.525 30.809 30.300 -0.026 0.000 0.987 207 R HN 0.630 nan 8.270 nan 0.000 0.452 208 R N 0.000 120.489 120.500 -0.019 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 208 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 208 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535