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 3gor_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXSRAKKW VQYFLSHRHV TXELIHKIDE AHYDYKPTPT SXTAKQLATH DATA SEQUENCE XLFSFYNFAN TAKHGDPSLF RQKIEEPETN LAKLAETYTE KTRQLIESXS DATA SEQUENCE DDDFDRTLDL TAIFGTQXST AQFLQLAXDH EIHHKGQLFV YVRGXGHTDL DATA SEQUENCE PLFVK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 -2 S CB 0.000 63.202 63.200 0.002 0.000 0.593 -1 N N 2.052 120.750 118.700 -0.002 0.000 2.167 -1 N HA 0.142 4.883 4.740 0.001 0.000 0.258 -1 N C 0.532 176.038 175.510 -0.005 0.000 1.241 -1 N CA 0.842 53.889 53.050 -0.006 0.000 0.829 -1 N CB 0.256 38.741 38.487 -0.003 0.000 1.072 -1 N HN 0.862 nan 8.380 nan 0.000 0.466 3 R N 1.145 121.647 120.500 0.004 0.000 2.112 3 R HA -0.178 4.163 4.340 0.001 0.000 0.242 3 R C 2.596 178.871 176.300 -0.042 0.000 1.137 3 R CA 2.027 58.050 56.100 -0.129 0.000 0.944 3 R CB -1.211 28.889 30.300 -0.333 0.000 0.857 3 R HN 0.887 nan 8.270 nan 0.000 0.435 4 A N 1.477 124.398 122.820 0.168 0.000 1.884 4 A HA -0.277 4.044 4.320 0.001 0.000 0.219 4 A C 2.131 179.874 177.584 0.266 0.000 1.197 4 A CA 1.993 54.262 52.037 0.385 0.000 0.637 4 A CB -0.536 18.688 19.000 0.374 0.000 0.827 4 A HN 0.283 nan 8.150 nan 0.000 0.450 5 K N -0.629 119.869 120.400 0.163 0.000 2.147 5 K HA -0.136 4.185 4.320 0.001 0.000 0.205 5 K C 2.122 178.784 176.600 0.103 0.000 1.049 5 K CA 1.615 57.977 56.287 0.124 0.000 0.936 5 K CB -0.117 32.431 32.500 0.081 0.000 0.722 5 K HN 0.512 nan 8.250 nan 0.000 0.446 6 K N -0.771 119.657 120.400 0.046 0.000 2.025 6 K HA -0.154 4.167 4.320 0.001 0.000 0.207 6 K C 1.839 178.450 176.600 0.019 0.000 1.049 6 K CA 1.617 57.879 56.287 -0.041 0.000 0.933 6 K CB -0.163 32.225 32.500 -0.188 0.000 0.714 6 K HN 0.220 nan 8.250 nan 0.000 0.438 7 W N 0.635 121.957 121.300 0.036 0.000 2.363 7 W HA -0.185 4.475 4.660 0.000 0.000 0.296 7 W C 2.022 178.684 176.519 0.239 0.000 1.212 7 W CA 0.575 58.017 57.345 0.162 0.000 1.260 7 W CB -0.328 29.210 29.460 0.131 0.000 1.131 7 W HN -0.162 nan 8.180 nan 0.000 0.530 8 V N 0.073 120.231 119.914 0.406 0.000 2.358 8 V HA -0.345 3.776 4.120 0.001 0.000 0.246 8 V C 2.247 178.506 176.094 0.275 0.000 1.047 8 V CA 2.317 64.816 62.300 0.332 0.000 1.035 8 V CB -0.951 31.012 31.823 0.233 0.000 0.658 8 V HN 0.296 nan 8.190 nan 0.000 0.452 9 Q N -0.895 119.022 119.800 0.195 0.000 2.124 9 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 9 Q C 2.283 178.376 176.000 0.155 0.000 0.977 9 Q CA 2.067 57.944 55.803 0.122 0.000 0.850 9 Q CB -0.360 28.423 28.738 0.076 0.000 0.901 9 Q HN 0.689 nan 8.270 nan 0.000 0.429 10 Y N 0.626 120.964 120.300 0.063 0.000 2.145 10 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 10 Y C 1.817 177.835 175.900 0.196 0.000 1.145 10 Y CA 1.480 59.629 58.100 0.081 0.000 1.148 10 Y CB -0.831 37.636 38.460 0.012 0.000 0.981 10 Y HN 0.316 nan 8.280 nan 0.000 0.507 11 F N 0.265 120.238 119.950 0.039 0.000 2.069 11 F HA -0.236 4.292 4.527 0.002 0.000 0.298 11 F C 1.990 177.678 175.800 -0.186 0.000 1.113 11 F CA 1.917 59.849 58.000 -0.114 0.000 1.214 11 F CB -0.807 38.151 39.000 -0.070 0.000 0.978 11 F HN 0.040 nan 8.300 nan 0.000 0.474 12 L N 0.222 121.217 121.223 -0.379 0.000 2.141 12 L HA -0.182 4.158 4.340 0.001 0.000 0.209 12 L C 2.714 179.244 176.870 -0.567 0.000 1.094 12 L CA 1.299 55.712 54.840 -0.713 0.000 0.763 12 L CB -0.983 40.748 42.059 -0.547 0.000 0.908 12 L HN 0.374 nan 8.230 nan 0.000 0.437 13 S N -1.662 113.866 115.700 -0.287 0.000 2.440 13 S HA -0.204 4.267 4.470 0.001 0.000 0.238 13 S C 1.785 176.145 174.600 -0.401 0.000 1.010 13 S CA 0.934 58.980 58.200 -0.257 0.000 0.972 13 S CB -0.417 62.670 63.200 -0.188 0.000 0.774 13 S HN 0.498 nan 8.310 nan 0.000 0.501 14 H N 0.489 119.379 119.070 -0.299 0.000 2.422 14 H HA 0.292 4.849 4.556 0.001 0.000 0.303 14 H C 2.407 177.554 175.328 -0.302 0.000 1.033 14 H CA 1.092 56.987 56.048 -0.255 0.000 1.335 14 H CB -0.162 29.457 29.762 -0.238 0.000 1.458 14 H HN 0.371 nan 8.280 nan 0.000 0.556 15 R N 1.136 121.363 120.500 -0.455 0.000 2.120 15 R HA -0.120 4.221 4.340 0.001 0.000 0.234 15 R C 1.857 177.998 176.300 -0.266 0.000 1.123 15 R CA 1.305 57.089 56.100 -0.528 0.000 0.975 15 R CB -0.643 28.966 30.300 -1.152 0.000 0.866 15 R HN 0.307 nan 8.270 nan 0.000 0.446 16 H N -0.561 118.359 119.070 -0.249 0.000 2.353 16 H HA -0.046 4.511 4.556 0.002 0.000 0.300 16 H C 1.957 177.223 175.328 -0.104 0.000 1.090 16 H CA 1.815 57.774 56.048 -0.147 0.000 1.327 16 H CB -0.340 29.346 29.762 -0.127 0.000 1.383 16 H HN 0.065 nan 8.280 nan 0.000 0.508 17 V N 0.639 120.571 119.914 0.029 0.000 2.358 17 V HA -0.180 3.941 4.120 0.001 0.000 0.246 17 V C 1.387 177.459 176.094 -0.038 0.000 1.047 17 V CA 1.388 63.697 62.300 0.014 0.000 1.035 17 V CB -0.631 31.233 31.823 0.069 0.000 0.658 17 V HN 0.350 nan 8.190 nan 0.000 0.452 21 L N 1.530 122.655 121.223 -0.163 0.000 2.046 21 L HA -0.063 4.278 4.340 0.001 0.000 0.208 21 L C 2.443 179.183 176.870 -0.217 0.000 1.077 21 L CA 1.309 55.995 54.840 -0.257 0.000 0.747 21 L CB -0.309 41.526 42.059 -0.374 0.000 0.896 21 L HN 0.275 nan 8.230 nan 0.000 0.432 22 I N -0.830 119.612 120.570 -0.214 0.000 2.286 22 I HA -0.314 3.857 4.170 0.001 0.000 0.248 22 I C 2.270 178.257 176.117 -0.218 0.000 1.115 22 I CA 1.325 62.480 61.300 -0.242 0.000 1.392 22 I CB -0.320 37.495 38.000 -0.307 0.000 1.065 22 I HN 0.291 nan 8.210 nan 0.000 0.418 23 H N 0.481 119.496 119.070 -0.091 0.000 2.491 23 H HA -0.080 4.476 4.556 0.001 0.000 0.290 23 H C 1.723 176.995 175.328 -0.093 0.000 1.050 23 H CA 0.900 56.909 56.048 -0.066 0.000 1.309 23 H CB 0.081 29.805 29.762 -0.063 0.000 1.392 23 H HN 0.215 nan 8.280 nan 0.000 0.554 24 K N 0.526 120.869 120.400 -0.094 0.000 2.459 24 K HA 0.095 4.415 4.320 0.001 0.000 0.193 24 K C -0.191 176.276 176.600 -0.222 0.000 1.030 24 K CA 0.308 56.415 56.287 -0.300 0.000 1.026 24 K CB 0.575 32.692 32.500 -0.639 0.000 0.809 24 K HN 0.286 nan 8.250 nan 0.000 0.504 25 I N 3.608 124.149 120.570 -0.049 0.000 2.291 25 I HA 0.027 4.198 4.170 0.001 0.000 0.290 25 I C 0.009 176.264 176.117 0.230 0.000 1.050 25 I CA -0.789 60.576 61.300 0.108 0.000 1.245 25 I CB 0.481 38.541 38.000 0.099 0.000 1.405 25 I HN 0.093 nan 8.210 nan 0.000 0.478 26 D N 6.114 126.655 120.400 0.235 0.000 2.354 26 D HA 0.066 4.706 4.640 0.001 0.000 0.247 26 D C 0.707 176.973 176.300 -0.057 0.000 1.138 26 D CA -0.513 53.551 54.000 0.107 0.000 0.958 26 D CB 1.357 42.202 40.800 0.075 0.000 1.144 26 D HN 0.383 nan 8.370 nan 0.000 0.458 27 E N 0.497 120.454 120.200 -0.404 0.000 2.171 27 E HA -0.223 4.128 4.350 0.001 0.000 0.197 27 E C 1.891 178.231 176.600 -0.434 0.000 0.997 27 E CA 1.452 57.304 56.400 -0.913 0.000 0.810 27 E CB -0.293 29.029 29.700 -0.631 0.000 0.738 27 E HN 0.667 nan 8.360 nan 0.000 0.467 28 A N 0.494 123.161 122.820 -0.254 0.000 2.019 28 A HA -0.174 4.146 4.320 0.001 0.000 0.219 28 A C 1.400 178.849 177.584 -0.224 0.000 1.164 28 A CA 1.420 53.305 52.037 -0.254 0.000 0.644 28 A CB -0.551 18.245 19.000 -0.341 0.000 0.805 28 A HN 0.300 nan 8.150 nan 0.000 0.449 29 H N -3.387 115.736 119.070 0.089 0.000 2.594 29 H HA 0.188 4.744 4.556 0.001 0.000 0.279 29 H C 1.064 176.579 175.328 0.311 0.000 1.042 29 H CA -0.284 55.874 56.048 0.184 0.000 1.177 29 H CB 0.190 30.026 29.762 0.123 0.000 1.524 29 H HN 0.434 nan 8.280 nan 0.000 0.537 30 Y N 1.597 121.991 120.300 0.157 0.000 2.181 30 Y HA -0.227 4.323 4.550 0.002 0.000 0.284 30 Y C 1.618 177.601 175.900 0.138 0.000 1.179 30 Y CA 1.634 59.804 58.100 0.116 0.000 1.179 30 Y CB -0.298 38.197 38.460 0.058 0.000 0.973 30 Y HN 0.503 nan 8.280 nan 0.000 0.519 31 D N -2.514 118.069 120.400 0.304 0.000 2.368 31 D HA -0.045 4.595 4.640 0.001 0.000 0.218 31 D C 0.075 176.495 176.300 0.201 0.000 1.112 31 D CA -0.485 53.636 54.000 0.202 0.000 0.834 31 D CB -1.423 39.458 40.800 0.135 0.000 0.953 31 D HN 0.246 nan 8.370 nan 0.000 0.505 32 Y N 2.374 122.771 120.300 0.162 0.000 2.597 32 Y HA 0.168 4.718 4.550 0.001 0.000 0.336 32 Y C -0.105 175.809 175.900 0.023 0.000 1.216 32 Y CA 0.197 58.364 58.100 0.112 0.000 1.463 32 Y CB 0.518 39.070 38.460 0.153 0.000 1.303 32 Y HN -0.217 nan 8.280 nan 0.000 0.576 33 K N 7.183 127.052 120.400 -0.884 0.000 2.535 33 K HA 0.238 4.558 4.320 0.001 0.000 0.250 33 K C -2.448 173.520 176.600 -1.054 0.000 0.948 33 K CA -1.777 54.053 56.287 -0.763 0.000 0.796 33 K CB 2.079 34.381 32.500 -0.330 0.000 1.216 33 K HN 0.329 nan 8.250 nan 0.000 0.432 34 P HA -0.154 nan 4.420 nan 0.000 0.218 34 P C 0.439 177.554 177.300 -0.309 0.000 1.149 34 P CA 1.199 63.980 63.100 -0.531 0.000 0.817 34 P CB 0.250 31.718 31.700 -0.387 0.000 0.785 35 T N -6.188 108.211 114.554 -0.257 0.000 2.901 35 T HA 0.467 4.818 4.350 0.001 0.000 0.293 35 T C -2.465 172.157 174.700 -0.130 0.000 1.084 35 T CA -2.236 59.778 62.100 -0.144 0.000 1.008 35 T CB 1.754 70.576 68.868 -0.075 0.000 1.170 35 T HN -0.321 nan 8.240 nan 0.000 0.509 36 P HA 0.034 nan 4.420 nan 0.000 0.222 36 P C 1.233 178.506 177.300 -0.045 0.000 1.147 36 P CA 1.074 64.134 63.100 -0.067 0.000 0.790 36 P CB -0.079 31.594 31.700 -0.045 0.000 0.780 37 T N -5.713 108.822 114.554 -0.032 0.000 3.145 37 T HA 0.278 4.629 4.350 0.001 0.000 0.255 37 T C 0.791 175.495 174.700 0.006 0.000 1.039 37 T CA -0.258 61.836 62.100 -0.009 0.000 0.928 37 T CB -0.397 68.472 68.868 0.002 0.000 1.029 37 T HN -0.169 nan 8.240 nan 0.000 0.554 41 A N 1.168 124.222 122.820 0.389 0.000 1.917 41 A HA -0.086 4.234 4.320 0.001 0.000 0.219 41 A C 2.177 179.743 177.584 -0.029 0.000 1.182 41 A CA 2.410 54.597 52.037 0.251 0.000 0.633 41 A CB -0.923 18.285 19.000 0.348 0.000 0.819 41 A HN 0.965 nan 8.150 nan 0.000 0.448 42 K N -0.684 119.683 120.400 -0.055 0.000 2.097 42 K HA -0.175 4.146 4.320 0.001 0.000 0.205 42 K C 2.243 178.728 176.600 -0.192 0.000 1.050 42 K CA 1.531 57.676 56.287 -0.236 0.000 0.938 42 K CB -0.192 32.142 32.500 -0.277 0.000 0.718 42 K HN 0.644 nan 8.250 nan 0.000 0.442 43 Q N 0.306 120.047 119.800 -0.098 0.000 2.084 43 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 43 Q C 2.082 178.003 176.000 -0.130 0.000 0.978 43 Q CA 1.280 57.028 55.803 -0.093 0.000 0.844 43 Q CB -0.105 28.609 28.738 -0.040 0.000 0.898 43 Q HN 0.229 nan 8.270 nan 0.000 0.426 44 L N 0.578 121.704 121.223 -0.162 0.000 2.027 44 L HA -0.095 4.246 4.340 0.001 0.000 0.206 44 L C 2.129 178.845 176.870 -0.256 0.000 1.074 44 L CA 2.205 56.894 54.840 -0.252 0.000 0.745 44 L CB -0.973 40.838 42.059 -0.414 0.000 0.898 44 L HN 0.122 nan 8.230 nan 0.000 0.433 45 A N -1.820 120.838 122.820 -0.270 0.000 1.933 45 A HA -0.173 4.148 4.320 0.001 0.000 0.218 45 A C 2.253 179.638 177.584 -0.333 0.000 1.175 45 A CA 2.172 54.039 52.037 -0.283 0.000 0.628 45 A CB -1.124 17.701 19.000 -0.291 0.000 0.814 45 A HN 0.513 nan 8.150 nan 0.000 0.444 46 T N -1.002 113.325 114.554 -0.377 0.000 2.737 46 T HA -0.046 4.305 4.350 0.001 0.000 0.265 46 T C 1.208 175.576 174.700 -0.553 0.000 1.038 46 T CA 1.340 63.075 62.100 -0.609 0.000 1.144 46 T CB -0.443 68.117 68.868 -0.513 0.000 0.866 46 T HN 0.771 nan 8.240 nan 0.000 0.434 50 F N 1.842 121.786 119.950 -0.010 0.000 2.187 50 F HA -0.065 4.462 4.527 0.001 0.000 0.295 50 F C 2.926 178.828 175.800 0.169 0.000 1.091 50 F CA 1.555 59.575 58.000 0.032 0.000 1.308 50 F CB -1.075 37.878 39.000 -0.078 0.000 1.030 50 F HN 0.197 nan 8.300 nan 0.000 0.487 51 S N 0.137 116.007 115.700 0.283 0.000 2.359 51 S HA -0.271 4.200 4.470 0.001 0.000 0.224 51 S C 2.103 176.981 174.600 0.464 0.000 1.035 51 S CA 1.134 59.481 58.200 0.246 0.000 1.018 51 S CB -1.466 61.844 63.200 0.183 0.000 0.876 51 S HN 0.207 nan 8.310 nan 0.000 0.448 52 F N 1.556 121.741 119.950 0.391 0.000 2.134 52 F HA 0.020 4.548 4.527 0.001 0.000 0.299 52 F C 2.304 178.315 175.800 0.350 0.000 1.097 52 F CA 0.831 59.065 58.000 0.391 0.000 1.264 52 F CB -0.968 38.213 39.000 0.301 0.000 1.001 52 F HN 0.294 nan 8.300 nan 0.000 0.479 53 Y N 1.244 121.867 120.300 0.537 0.000 2.151 53 Y HA -0.333 4.218 4.550 0.002 0.000 0.284 53 Y C 2.255 178.329 175.900 0.291 0.000 1.166 53 Y CA 2.250 60.590 58.100 0.400 0.000 1.163 53 Y CB -0.798 37.947 38.460 0.475 0.000 0.974 53 Y HN 0.017 nan 8.280 nan 0.000 0.511 54 N N -0.194 118.645 118.700 0.232 0.000 2.120 54 N HA -0.181 4.560 4.740 0.001 0.000 0.188 54 N C 1.715 177.303 175.510 0.131 0.000 1.024 54 N CA 1.664 54.722 53.050 0.014 0.000 0.852 54 N CB -0.890 37.467 38.487 -0.216 0.000 1.003 54 N HN 0.369 nan 8.380 nan 0.000 0.424 55 F N 1.409 121.461 119.950 0.170 0.000 2.069 55 F HA -0.162 4.365 4.527 0.001 0.000 0.298 55 F C 2.414 178.262 175.800 0.079 0.000 1.113 55 F CA 1.437 59.495 58.000 0.096 0.000 1.214 55 F CB -0.695 38.033 39.000 -0.453 0.000 0.978 55 F HN 0.031 nan 8.300 nan 0.000 0.474 56 A N -0.241 122.694 122.820 0.192 0.000 1.877 56 A HA -0.245 4.076 4.320 0.001 0.000 0.216 56 A C 2.030 179.586 177.584 -0.046 0.000 1.186 56 A CA 2.002 54.075 52.037 0.059 0.000 0.620 56 A CB -1.065 17.968 19.000 0.055 0.000 0.822 56 A HN 0.419 nan 8.150 nan 0.000 0.443 57 N N -0.334 118.272 118.700 -0.156 0.000 2.061 57 N HA -0.134 4.607 4.740 0.001 0.000 0.193 57 N C 1.726 177.253 175.510 0.029 0.000 1.030 57 N CA 2.372 55.325 53.050 -0.162 0.000 0.856 57 N CB -0.588 37.693 38.487 -0.344 0.000 1.023 57 N HN 0.417 nan 8.380 nan 0.000 0.424 58 T N -0.067 114.548 114.554 0.102 0.000 2.746 58 T HA -0.034 4.317 4.350 0.001 0.000 0.267 58 T C 1.814 176.531 174.700 0.027 0.000 1.039 58 T CA 1.354 63.522 62.100 0.113 0.000 1.142 58 T CB -0.552 68.449 68.868 0.222 0.000 0.866 58 T HN 0.417 nan 8.240 nan 0.000 0.444 59 A N 1.788 124.666 122.820 0.096 0.000 1.877 59 A HA -0.096 4.224 4.320 0.001 0.000 0.216 59 A C 2.287 179.767 177.584 -0.174 0.000 1.186 59 A CA 1.443 53.471 52.037 -0.015 0.000 0.620 59 A CB -0.470 18.558 19.000 0.047 0.000 0.822 59 A HN 0.244 nan 8.150 nan 0.000 0.443 60 K N -0.383 119.887 120.400 -0.216 0.000 2.057 60 K HA -0.181 4.140 4.320 0.001 0.000 0.207 60 K C 1.169 177.526 176.600 -0.404 0.000 1.049 60 K CA 1.955 58.019 56.287 -0.372 0.000 0.931 60 K CB -0.327 31.888 32.500 -0.475 0.000 0.714 60 K HN 0.735 nan 8.250 nan 0.000 0.440 61 H N -1.480 117.528 119.070 -0.103 0.000 2.529 61 H HA 0.199 4.755 4.556 0.001 0.000 0.277 61 H C 0.797 176.066 175.328 -0.098 0.000 1.004 61 H CA 0.360 56.355 56.048 -0.089 0.000 1.167 61 H CB 0.465 30.186 29.762 -0.069 0.000 1.445 61 H HN 0.480 nan 8.280 nan 0.000 0.554 62 G N 1.501 110.268 108.800 -0.055 0.000 2.337 62 G HA2 -0.319 3.641 3.960 0.001 0.000 0.290 62 G HA3 -0.319 3.641 3.960 0.001 0.000 0.290 62 G C -0.275 174.575 174.900 -0.083 0.000 1.003 62 G CA 0.855 45.896 45.100 -0.098 0.000 0.825 62 G HN 0.478 nan 8.290 nan 0.000 0.509 63 D N -0.680 119.692 120.400 -0.047 0.000 2.461 63 D HA 0.483 5.123 4.640 0.001 0.000 0.240 63 D C -0.947 175.320 176.300 -0.056 0.000 1.094 63 D CA -2.391 51.582 54.000 -0.044 0.000 0.868 63 D CB 1.421 42.213 40.800 -0.012 0.000 1.062 63 D HN 0.044 nan 8.370 nan 0.000 0.530 64 P HA -0.138 nan 4.420 nan 0.000 0.219 64 P C 1.366 178.669 177.300 0.005 0.000 1.146 64 P CA 0.968 64.013 63.100 -0.093 0.000 0.808 64 P CB 0.230 31.858 31.700 -0.118 0.000 0.779 65 S N -0.503 115.196 115.700 -0.003 0.000 2.399 65 S HA -0.124 4.347 4.470 0.001 0.000 0.231 65 S C 1.906 176.526 174.600 0.034 0.000 1.022 65 S CA 0.985 59.192 58.200 0.012 0.000 0.983 65 S CB -1.693 61.501 63.200 -0.011 0.000 0.803 65 S HN 0.097 nan 8.310 nan 0.000 0.480 66 L N -0.212 121.032 121.223 0.035 0.000 2.187 66 L HA -0.048 4.292 4.340 0.001 0.000 0.213 66 L C 2.429 179.343 176.870 0.072 0.000 1.100 66 L CA 1.391 56.255 54.840 0.040 0.000 0.765 66 L CB -0.750 41.333 42.059 0.039 0.000 0.904 66 L HN 0.275 nan 8.230 nan 0.000 0.437 67 F N 1.081 121.003 119.950 -0.045 0.000 2.095 67 F HA -0.200 4.328 4.527 0.002 0.000 0.298 67 F C 2.296 178.060 175.800 -0.060 0.000 1.104 67 F CA 1.647 59.612 58.000 -0.058 0.000 1.232 67 F CB -0.055 38.912 39.000 -0.055 0.000 0.987 67 F HN -0.100 nan 8.300 nan 0.000 0.475 68 R N 0.530 120.973 120.500 -0.095 0.000 2.552 68 R HA 0.068 4.409 4.340 0.001 0.000 0.314 68 R C 0.152 176.391 176.300 -0.103 0.000 1.041 68 R CA -0.228 55.762 56.100 -0.184 0.000 1.076 68 R CB -0.175 30.075 30.300 -0.082 0.000 1.290 68 R HN 0.399 nan 8.270 nan 0.000 0.563 69 Q N 2.509 122.265 119.800 -0.074 0.000 2.255 69 Q HA -0.022 4.319 4.340 0.001 0.000 0.280 69 Q C -0.383 175.583 176.000 -0.056 0.000 1.068 69 Q CA 0.411 56.188 55.803 -0.043 0.000 0.911 69 Q CB 0.705 29.435 28.738 -0.013 0.000 1.157 69 Q HN -0.052 nan 8.270 nan 0.000 0.380 70 K N 5.412 125.779 120.400 -0.055 0.000 2.412 70 K HA 0.113 4.434 4.320 0.001 0.000 0.281 70 K C -0.760 175.778 176.600 -0.103 0.000 1.027 70 K CA -0.192 56.052 56.287 -0.071 0.000 0.989 70 K CB 0.411 32.879 32.500 -0.052 0.000 0.935 70 K HN 0.664 nan 8.250 nan 0.000 0.475 71 I N 4.055 124.508 120.570 -0.194 0.000 2.325 71 I HA 0.100 4.270 4.170 0.001 0.000 0.291 71 I C 0.053 175.967 176.117 -0.339 0.000 1.019 71 I CA -0.280 60.811 61.300 -0.348 0.000 1.302 71 I CB 1.255 38.798 38.000 -0.762 0.000 1.401 71 I HN 0.648 nan 8.210 nan 0.000 0.485 72 E N 5.685 125.760 120.200 -0.208 0.000 2.113 72 E HA 0.332 4.683 4.350 0.001 0.000 0.273 72 E C -1.019 175.521 176.600 -0.100 0.000 0.924 72 E CA -0.518 55.808 56.400 -0.124 0.000 0.764 72 E CB 1.073 30.736 29.700 -0.061 0.000 1.104 72 E HN 0.412 nan 8.360 nan 0.000 0.406 73 E N 4.211 124.375 120.200 -0.060 0.000 2.263 73 E HA 0.322 4.673 4.350 0.001 0.000 0.268 73 E C -2.170 174.470 176.600 0.065 0.000 0.884 73 E CA -1.907 54.507 56.400 0.022 0.000 0.766 73 E CB 1.437 31.175 29.700 0.063 0.000 1.196 73 E HN 0.330 nan 8.360 nan 0.000 0.416 74 P HA 0.061 nan 4.420 nan 0.000 0.240 74 P C 0.744 178.084 177.300 0.066 0.000 1.190 74 P CA 0.077 63.210 63.100 0.054 0.000 0.781 74 P CB 0.557 32.282 31.700 0.042 0.000 0.931 75 E N 0.406 120.656 120.200 0.083 0.000 2.086 75 E HA -0.233 4.118 4.350 0.001 0.000 0.200 75 E C 1.082 177.727 176.600 0.074 0.000 1.012 75 E CA 2.347 58.796 56.400 0.082 0.000 0.812 75 E CB -0.859 28.901 29.700 0.101 0.000 0.743 75 E HN 0.151 nan 8.360 nan 0.000 0.453 76 T N -1.188 113.408 114.554 0.070 0.000 12.788 76 T HA -0.315 4.036 4.350 0.001 0.000 0.415 76 T C 0.112 174.893 174.700 0.135 0.000 1.469 76 T CA 1.360 63.515 62.100 0.092 0.000 2.411 76 T CB -1.562 67.363 68.868 0.095 0.000 2.796 76 T HN 0.461 nan 8.240 nan 0.000 0.707 77 N N 2.467 121.242 118.700 0.126 0.000 2.416 77 N HA 0.160 4.901 4.740 0.001 0.000 0.265 77 N C 1.297 176.854 175.510 0.080 0.000 1.195 77 N CA 0.137 53.284 53.050 0.162 0.000 0.943 77 N CB 0.408 38.967 38.487 0.119 0.000 1.115 77 N HN 0.555 nan 8.380 nan 0.000 0.481 78 L N 3.656 124.899 121.223 0.033 0.000 1.978 78 L HA -0.297 4.044 4.340 0.001 0.000 0.218 78 L C 2.256 179.064 176.870 -0.103 0.000 1.075 78 L CA 2.023 56.772 54.840 -0.151 0.000 0.767 78 L CB -0.564 41.299 42.059 -0.326 0.000 0.890 78 L HN 0.685 nan 8.230 nan 0.000 0.434 79 A N -0.332 122.452 122.820 -0.060 0.000 1.917 79 A HA -0.318 4.003 4.320 0.001 0.000 0.219 79 A C 2.333 179.911 177.584 -0.011 0.000 1.182 79 A CA 2.376 54.345 52.037 -0.113 0.000 0.633 79 A CB -0.536 18.456 19.000 -0.014 0.000 0.819 79 A HN 0.425 nan 8.150 nan 0.000 0.448 80 K N -1.015 119.411 120.400 0.043 0.000 2.025 80 K HA -0.083 4.238 4.320 0.001 0.000 0.207 80 K C 1.905 178.552 176.600 0.079 0.000 1.049 80 K CA 1.264 57.593 56.287 0.070 0.000 0.933 80 K CB -0.319 32.226 32.500 0.075 0.000 0.714 80 K HN 0.273 nan 8.250 nan 0.000 0.438 81 L N 1.240 122.500 121.223 0.062 0.000 2.051 81 L HA -0.222 4.119 4.340 0.001 0.000 0.214 81 L C 2.226 179.154 176.870 0.097 0.000 1.076 81 L CA 2.234 57.125 54.840 0.086 0.000 0.758 81 L CB -0.806 41.237 42.059 -0.027 0.000 0.890 81 L HN 0.312 nan 8.230 nan 0.000 0.433 82 A N -0.798 122.020 122.820 -0.002 0.000 1.858 82 A HA -0.222 4.098 4.320 0.001 0.000 0.216 82 A C 2.091 179.723 177.584 0.080 0.000 1.190 82 A CA 1.855 53.888 52.037 -0.007 0.000 0.617 82 A CB -0.643 18.288 19.000 -0.115 0.000 0.827 82 A HN 0.627 nan 8.150 nan 0.000 0.443 83 E N -0.662 119.586 120.200 0.079 0.000 2.106 83 E HA -0.130 4.221 4.350 0.001 0.000 0.192 83 E C 2.047 178.717 176.600 0.118 0.000 0.984 83 E CA 1.527 57.989 56.400 0.104 0.000 0.806 83 E CB -0.626 29.136 29.700 0.102 0.000 0.750 83 E HN 0.583 nan 8.360 nan 0.000 0.458 84 T N 0.791 115.426 114.554 0.135 0.000 2.643 84 T HA -0.169 4.182 4.350 0.001 0.000 0.264 84 T C 1.711 176.451 174.700 0.066 0.000 1.045 84 T CA 1.318 63.481 62.100 0.105 0.000 1.155 84 T CB -0.475 68.485 68.868 0.153 0.000 0.863 84 T HN 0.234 nan 8.240 nan 0.000 0.420 85 Y N 1.092 121.434 120.300 0.070 0.000 2.439 85 Y HA -0.060 4.491 4.550 0.001 0.000 0.292 85 Y C 2.925 178.923 175.900 0.162 0.000 1.130 85 Y CA 0.722 58.882 58.100 0.100 0.000 1.254 85 Y CB -0.366 38.175 38.460 0.135 0.000 1.000 85 Y HN 0.178 nan 8.280 nan 0.000 0.554 86 T N -0.628 114.081 114.554 0.258 0.000 2.777 86 T HA -0.178 4.173 4.350 0.001 0.000 0.266 86 T C 1.702 176.534 174.700 0.220 0.000 1.040 86 T CA 1.539 63.791 62.100 0.254 0.000 1.141 86 T CB -0.114 68.855 68.868 0.168 0.000 0.868 86 T HN 0.213 nan 8.240 nan 0.000 0.444 87 E N 1.465 121.752 120.200 0.145 0.000 2.072 87 E HA -0.068 4.282 4.350 0.001 0.000 0.191 87 E C 2.098 178.748 176.600 0.083 0.000 0.985 87 E CA 1.431 57.895 56.400 0.106 0.000 0.801 87 E CB -0.085 29.658 29.700 0.071 0.000 0.750 87 E HN 0.364 nan 8.360 nan 0.000 0.452 88 K N -0.702 119.727 120.400 0.049 0.000 2.026 88 K HA -0.086 4.235 4.320 0.001 0.000 0.208 88 K C 2.228 178.917 176.600 0.148 0.000 1.048 88 K CA 1.795 58.121 56.287 0.065 0.000 0.929 88 K CB -0.279 32.186 32.500 -0.059 0.000 0.713 88 K HN 0.130 nan 8.250 nan 0.000 0.439 89 T N 0.727 115.392 114.554 0.184 0.000 2.746 89 T HA -0.158 4.193 4.350 0.001 0.000 0.267 89 T C 1.810 176.449 174.700 -0.102 0.000 1.039 89 T CA 1.114 63.254 62.100 0.068 0.000 1.142 89 T CB -0.141 68.729 68.868 0.003 0.000 0.866 89 T HN 0.250 nan 8.240 nan 0.000 0.444 90 R N 0.797 121.297 120.500 0.001 0.000 2.091 90 R HA -0.126 4.215 4.340 0.001 0.000 0.238 90 R C 2.496 178.817 176.300 0.035 0.000 1.136 90 R CA 1.594 57.720 56.100 0.044 0.000 0.959 90 R CB -0.165 30.235 30.300 0.167 0.000 0.856 90 R HN 0.487 nan 8.270 nan 0.000 0.437 91 Q N 0.069 119.896 119.800 0.045 0.000 2.123 91 Q HA -0.100 4.241 4.340 0.001 0.000 0.199 91 Q C 2.299 178.305 176.000 0.010 0.000 0.966 91 Q CA 1.213 57.039 55.803 0.038 0.000 0.845 91 Q CB 0.017 28.780 28.738 0.043 0.000 0.907 91 Q HN 0.358 nan 8.270 nan 0.000 0.439 92 L N 0.232 121.450 121.223 -0.008 0.000 1.989 92 L HA -0.259 4.082 4.340 0.001 0.000 0.211 92 L C 2.264 179.089 176.870 -0.075 0.000 1.071 92 L CA 1.302 56.104 54.840 -0.063 0.000 0.749 92 L CB -0.376 41.630 42.059 -0.087 0.000 0.890 92 L HN 0.272 nan 8.230 nan 0.000 0.431 93 I N -0.798 119.743 120.570 -0.049 0.000 2.252 93 I HA -0.274 3.897 4.170 0.001 0.000 0.245 93 I C 2.543 178.708 176.117 0.080 0.000 1.102 93 I CA 1.198 62.499 61.300 0.001 0.000 1.385 93 I CB -0.307 37.709 38.000 0.026 0.000 1.064 93 I HN 0.309 nan 8.210 nan 0.000 0.414 94 E N 0.840 121.085 120.200 0.075 0.000 2.265 94 E HA -0.131 4.220 4.350 0.001 0.000 0.196 94 E C 1.163 177.807 176.600 0.073 0.000 0.996 94 E CA 0.705 57.166 56.400 0.101 0.000 0.832 94 E CB 0.185 29.936 29.700 0.086 0.000 0.756 94 E HN 0.548 nan 8.360 nan 0.000 0.491 98 D N 0.564 121.103 120.400 0.231 0.000 2.234 98 D HA 0.100 4.741 4.640 0.001 0.000 0.205 98 D C 0.891 177.359 176.300 0.280 0.000 0.962 98 D CA 1.007 55.211 54.000 0.339 0.000 0.855 98 D CB -0.237 40.678 40.800 0.191 0.000 0.951 98 D HN 0.554 nan 8.370 nan 0.000 0.500 99 D N 0.359 120.844 120.400 0.141 0.000 2.224 99 D HA -0.087 4.554 4.640 0.001 0.000 0.205 99 D C 1.338 177.661 176.300 0.039 0.000 0.965 99 D CA 0.605 54.656 54.000 0.085 0.000 0.852 99 D CB -0.033 40.791 40.800 0.041 0.000 0.947 99 D HN 0.072 nan 8.370 nan 0.000 0.494 100 D N -0.221 120.156 120.400 -0.039 0.000 2.149 100 D HA -0.156 4.485 4.640 0.001 0.000 0.198 100 D C 1.576 177.735 176.300 -0.235 0.000 0.990 100 D CA 0.661 54.541 54.000 -0.199 0.000 0.839 100 D CB -0.426 40.154 40.800 -0.366 0.000 0.948 100 D HN 0.308 nan 8.370 nan 0.000 0.460 101 F N 0.807 120.746 119.950 -0.018 0.000 2.641 101 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 101 F C 1.750 177.557 175.800 0.012 0.000 1.146 101 F CA 0.603 58.595 58.000 -0.013 0.000 1.464 101 F CB 0.140 39.174 39.000 0.057 0.000 1.101 101 F HN -0.118 nan 8.300 nan 0.000 0.585 102 D N -0.806 119.676 120.400 0.137 0.000 2.417 102 D HA 0.026 4.666 4.640 0.001 0.000 0.207 102 D C 0.962 177.277 176.300 0.024 0.000 1.075 102 D CA 0.045 54.098 54.000 0.088 0.000 0.851 102 D CB 0.027 40.876 40.800 0.082 0.000 0.976 102 D HN 0.105 nan 8.370 nan 0.000 0.505 103 R N 1.176 121.667 120.500 -0.015 0.000 2.640 103 R HA 0.070 4.411 4.340 0.001 0.000 0.270 103 R C -0.240 176.024 176.300 -0.060 0.000 1.024 103 R CA 0.600 56.671 56.100 -0.049 0.000 1.085 103 R CB 0.462 30.711 30.300 -0.086 0.000 0.963 103 R HN -0.163 nan 8.270 nan 0.000 0.426 104 T N 5.192 119.709 114.554 -0.062 0.000 2.806 104 T HA 0.317 4.668 4.350 0.001 0.000 0.290 104 T C -0.154 174.477 174.700 -0.116 0.000 0.966 104 T CA -0.371 61.684 62.100 -0.074 0.000 1.060 104 T CB 0.533 69.370 68.868 -0.052 0.000 0.927 104 T HN 0.349 nan 8.240 nan 0.000 0.485 105 L N 3.316 124.442 121.223 -0.162 0.000 2.296 105 L HA 0.380 4.721 4.340 0.001 0.000 0.286 105 L C 0.197 176.959 176.870 -0.180 0.000 1.023 105 L CA -0.888 53.814 54.840 -0.230 0.000 0.812 105 L CB 1.360 43.163 42.059 -0.427 0.000 1.223 105 L HN 0.513 nan 8.230 nan 0.000 0.421 106 D N 4.492 124.806 120.400 -0.143 0.000 2.422 106 D HA 0.221 4.861 4.640 0.001 0.000 0.227 106 D C 0.165 176.411 176.300 -0.090 0.000 1.190 106 D CA 0.141 54.084 54.000 -0.094 0.000 0.905 106 D CB 0.710 41.468 40.800 -0.069 0.000 1.034 106 D HN 0.390 nan 8.370 nan 0.000 0.507 107 L N 2.878 124.064 121.223 -0.062 0.000 3.066 107 L HA 0.106 4.446 4.340 0.001 0.000 0.265 107 L C 1.859 178.765 176.870 0.061 0.000 1.232 107 L CA -0.129 54.712 54.840 0.003 0.000 1.031 107 L CB 0.388 42.484 42.059 0.062 0.000 1.379 107 L HN 0.219 nan 8.230 nan 0.000 0.563 108 T N 0.066 114.631 114.554 0.020 0.000 2.720 108 T HA -0.237 4.113 4.350 0.001 0.000 0.268 108 T C 2.119 176.825 174.700 0.010 0.000 1.037 108 T CA 1.490 63.605 62.100 0.024 0.000 1.144 108 T CB -0.094 68.777 68.868 0.006 0.000 0.864 108 T HN 0.448 nan 8.240 nan 0.000 0.444 109 A N 0.448 123.263 122.820 -0.008 0.000 2.131 109 A HA 0.022 4.343 4.320 0.001 0.000 0.220 109 A C 2.134 179.690 177.584 -0.047 0.000 1.158 109 A CA 1.178 53.202 52.037 -0.022 0.000 0.665 109 A CB -0.642 18.344 19.000 -0.023 0.000 0.795 109 A HN 0.623 nan 8.150 nan 0.000 0.460 110 I N -4.248 116.282 120.570 -0.066 0.000 3.518 110 I HA 0.145 4.316 4.170 0.001 0.000 0.260 110 I C 1.090 176.993 176.117 -0.356 0.000 1.148 110 I CA 0.406 61.576 61.300 -0.218 0.000 1.440 110 I CB 0.118 37.950 38.000 -0.280 0.000 1.485 110 I HN 0.193 nan 8.210 nan 0.000 0.456 111 F N 1.403 121.331 119.950 -0.037 0.000 2.695 111 F HA 0.395 4.923 4.527 0.002 0.000 0.303 111 F C 1.473 177.266 175.800 -0.012 0.000 1.091 111 F CA 0.092 58.083 58.000 -0.016 0.000 1.300 111 F CB 0.298 39.288 39.000 -0.017 0.000 1.071 111 F HN 0.161 nan 8.300 nan 0.000 0.578 112 G N 1.834 110.701 108.800 0.112 0.000 2.323 112 G HA2 -0.160 3.800 3.960 0.001 0.000 0.292 112 G HA3 -0.160 3.800 3.960 0.001 0.000 0.292 112 G C 0.084 175.027 174.900 0.072 0.000 1.040 112 G CA 0.786 45.927 45.100 0.067 0.000 0.942 112 G HN 0.563 nan 8.290 nan 0.000 0.506 113 T N -1.775 112.827 114.554 0.079 0.000 2.927 113 T HA 0.464 4.815 4.350 0.001 0.000 0.350 113 T C -0.340 174.369 174.700 0.015 0.000 1.746 113 T CA -0.109 62.017 62.100 0.044 0.000 1.081 113 T CB 1.099 69.996 68.868 0.047 0.000 1.551 113 T HN 0.402 nan 8.240 nan 0.000 0.489 117 T N 1.790 116.343 114.554 -0.000 0.000 2.803 117 T HA -0.034 4.317 4.350 0.001 0.000 0.269 117 T C 2.122 176.870 174.700 0.081 0.000 1.052 117 T CA 2.026 64.131 62.100 0.009 0.000 1.136 117 T CB -0.745 68.069 68.868 -0.089 0.000 0.864 117 T HN 0.977 nan 8.240 nan 0.000 0.467 118 A N 1.187 124.088 122.820 0.135 0.000 1.897 118 A HA -0.103 4.218 4.320 0.001 0.000 0.215 118 A C 2.270 179.965 177.584 0.185 0.000 1.181 118 A CA 1.268 53.426 52.037 0.201 0.000 0.620 118 A CB -0.566 18.644 19.000 0.350 0.000 0.821 118 A HN 0.495 nan 8.150 nan 0.000 0.443 119 Q N -1.831 118.057 119.800 0.146 0.000 2.124 119 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 119 Q C 1.860 177.895 176.000 0.057 0.000 0.977 119 Q CA 1.612 57.477 55.803 0.102 0.000 0.850 119 Q CB -0.286 28.485 28.738 0.056 0.000 0.901 119 Q HN 0.730 nan 8.270 nan 0.000 0.429 120 F N 0.869 120.749 119.950 -0.117 0.000 2.102 120 F HA -0.159 4.369 4.527 0.002 0.000 0.298 120 F C 1.692 177.385 175.800 -0.178 0.000 1.105 120 F CA 1.208 59.111 58.000 -0.161 0.000 1.239 120 F CB -0.120 38.791 39.000 -0.148 0.000 0.991 120 F HN -0.028 nan 8.300 nan 0.000 0.474 121 L N -0.224 120.863 121.223 -0.227 0.000 2.141 121 L HA -0.191 4.149 4.340 0.001 0.000 0.209 121 L C 2.431 179.151 176.870 -0.250 0.000 1.094 121 L CA 1.290 55.850 54.840 -0.467 0.000 0.763 121 L CB -0.656 40.923 42.059 -0.800 0.000 0.908 121 L HN 0.215 nan 8.230 nan 0.000 0.437 122 Q N 0.371 120.199 119.800 0.046 0.000 2.119 122 Q HA -0.214 4.126 4.340 0.001 0.000 0.201 122 Q C 2.009 177.990 176.000 -0.033 0.000 0.972 122 Q CA 1.481 57.433 55.803 0.248 0.000 0.847 122 Q CB -0.306 28.603 28.738 0.285 0.000 0.903 122 Q HN 0.345 nan 8.270 nan 0.000 0.433 123 L N 0.146 121.240 121.223 -0.215 0.000 2.042 123 L HA 0.084 4.425 4.340 0.001 0.000 0.210 123 L C 0.856 177.340 176.870 -0.644 0.000 1.076 123 L CA 1.540 56.176 54.840 -0.340 0.000 0.749 123 L CB -1.301 40.550 42.059 -0.347 0.000 0.893 123 L HN 0.193 nan 8.230 nan 0.000 0.432 127 H N 1.305 120.309 119.070 -0.111 0.000 2.333 127 H HA -0.035 4.521 4.556 0.001 0.000 0.302 127 H C 1.782 177.160 175.328 0.083 0.000 1.075 127 H CA 1.975 58.001 56.048 -0.037 0.000 1.348 127 H CB 0.714 30.439 29.762 -0.061 0.000 1.393 127 H HN 0.078 nan 8.280 nan 0.000 0.509 128 E N 0.932 121.158 120.200 0.044 0.000 2.038 128 E HA -0.148 4.203 4.350 0.001 0.000 0.195 128 E C 2.396 179.012 176.600 0.026 0.000 1.000 128 E CA 1.721 58.172 56.400 0.085 0.000 0.803 128 E CB -0.342 29.516 29.700 0.263 0.000 0.750 128 E HN 0.564 nan 8.360 nan 0.000 0.448 129 I N 0.025 120.580 120.570 -0.025 0.000 2.226 129 I HA -0.263 3.908 4.170 0.001 0.000 0.245 129 I C 2.455 178.610 176.117 0.063 0.000 1.100 129 I CA 1.573 62.867 61.300 -0.012 0.000 1.374 129 I CB -0.446 37.494 38.000 -0.099 0.000 1.057 129 I HN 0.317 nan 8.210 nan 0.000 0.413 130 H N 0.410 119.437 119.070 -0.072 0.000 2.319 130 H HA -0.226 4.331 4.556 0.001 0.000 0.299 130 H C 2.298 177.570 175.328 -0.094 0.000 1.092 130 H CA 2.075 58.058 56.048 -0.109 0.000 1.302 130 H CB -0.089 29.555 29.762 -0.197 0.000 1.373 130 H HN 0.300 nan 8.280 nan 0.000 0.497 131 H N 0.016 118.991 119.070 -0.158 0.000 2.428 131 H HA -0.025 4.532 4.556 0.001 0.000 0.296 131 H C 2.226 177.470 175.328 -0.139 0.000 1.062 131 H CA 1.358 57.272 56.048 -0.224 0.000 1.350 131 H CB -0.093 29.569 29.762 -0.166 0.000 1.403 131 H HN 0.432 nan 8.280 nan 0.000 0.533 132 K N 0.686 121.132 120.400 0.077 0.000 2.147 132 K HA -0.086 4.235 4.320 0.001 0.000 0.205 132 K C 2.332 179.091 176.600 0.265 0.000 1.049 132 K CA 1.188 57.556 56.287 0.135 0.000 0.936 132 K CB -0.201 32.423 32.500 0.206 0.000 0.722 132 K HN 0.227 nan 8.250 nan 0.000 0.446 133 G N 0.711 109.610 108.800 0.164 0.000 2.418 133 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 133 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 133 G C 1.282 176.266 174.900 0.140 0.000 1.158 133 G CA 0.725 45.906 45.100 0.134 0.000 0.771 133 G HN 0.422 nan 8.290 nan 0.000 0.545 134 Q N -0.582 119.236 119.800 0.030 0.000 2.084 134 Q HA -0.033 4.308 4.340 0.001 0.000 0.202 134 Q C 2.505 178.561 176.000 0.094 0.000 0.978 134 Q CA 0.939 56.783 55.803 0.069 0.000 0.844 134 Q CB -0.316 28.420 28.738 -0.003 0.000 0.898 134 Q HN 0.388 nan 8.270 nan 0.000 0.426 135 L N 0.165 121.360 121.223 -0.047 0.000 2.079 135 L HA -0.160 4.180 4.340 0.001 0.000 0.210 135 L C 1.880 178.754 176.870 0.007 0.000 1.081 135 L CA 1.623 56.373 54.840 -0.150 0.000 0.752 135 L CB -0.549 41.390 42.059 -0.201 0.000 0.896 135 L HN 0.097 nan 8.230 nan 0.000 0.433 136 F N -1.492 118.479 119.950 0.034 0.000 2.126 136 F HA -0.253 4.274 4.527 0.001 0.000 0.299 136 F C 2.332 178.189 175.800 0.095 0.000 1.096 136 F CA 1.778 59.812 58.000 0.056 0.000 1.255 136 F CB -0.543 38.485 39.000 0.046 0.000 0.997 136 F HN -0.098 nan 8.300 nan 0.000 0.479 137 V N -1.451 118.656 119.914 0.322 0.000 2.358 137 V HA -0.301 3.820 4.120 0.001 0.000 0.246 137 V C 1.967 178.232 176.094 0.284 0.000 1.047 137 V CA 1.543 64.002 62.300 0.264 0.000 1.035 137 V CB -0.921 31.044 31.823 0.236 0.000 0.658 137 V HN 0.222 nan 8.190 nan 0.000 0.452 138 Y N 0.428 120.795 120.300 0.112 0.000 2.053 138 Y HA -0.246 4.305 4.550 0.002 0.000 0.277 138 Y C 2.604 178.454 175.900 -0.082 0.000 1.159 138 Y CA 1.710 59.888 58.100 0.129 0.000 1.125 138 Y CB -1.244 37.288 38.460 0.120 0.000 0.969 138 Y HN 0.002 nan 8.280 nan 0.000 0.492 139 V N 0.269 120.241 119.914 0.097 0.000 2.332 139 V HA -0.329 3.792 4.120 0.001 0.000 0.248 139 V C 2.333 178.437 176.094 0.017 0.000 1.055 139 V CA 2.079 64.369 62.300 -0.017 0.000 1.038 139 V CB -0.547 31.214 31.823 -0.104 0.000 0.651 139 V HN 0.386 nan 8.190 nan 0.000 0.450 140 R N 0.130 120.663 120.500 0.055 0.000 2.096 140 R HA -0.033 4.308 4.340 0.001 0.000 0.235 140 R C 1.532 177.816 176.300 -0.026 0.000 1.127 140 R CA 0.931 57.060 56.100 0.048 0.000 0.968 140 R CB -0.662 29.692 30.300 0.090 0.000 0.861 140 R HN 0.585 nan 8.270 nan 0.000 0.440 144 H N 0.727 119.741 119.070 -0.092 0.000 2.722 144 H HA 0.523 5.080 4.556 0.001 0.000 0.328 144 H C 0.979 176.295 175.328 -0.020 0.000 1.067 144 H CA 1.063 57.079 56.048 -0.052 0.000 1.447 144 H CB 1.784 31.507 29.762 -0.065 0.000 1.469 144 H HN 0.023 nan 8.280 nan 0.000 0.544 145 T N 0.525 115.139 114.554 0.100 0.000 2.955 145 T HA -0.046 4.304 4.350 0.001 0.000 0.251 145 T C 0.107 174.856 174.700 0.082 0.000 1.002 145 T CA -0.117 62.027 62.100 0.073 0.000 0.970 145 T CB 0.244 69.136 68.868 0.039 0.000 1.091 145 T HN 0.743 nan 8.240 nan 0.000 0.495 146 D N 2.927 123.378 120.400 0.085 0.000 2.494 146 D HA 0.213 4.854 4.640 0.001 0.000 0.217 146 D C -0.305 176.042 176.300 0.079 0.000 1.153 146 D CA -0.149 53.895 54.000 0.072 0.000 0.954 146 D CB 0.328 41.161 40.800 0.055 0.000 1.034 146 D HN 0.322 nan 8.370 nan 0.000 0.518 147 L N 1.792 123.083 121.223 0.114 0.000 2.331 147 L HA 0.438 4.779 4.340 0.001 0.000 0.275 147 L C -1.975 175.007 176.870 0.186 0.000 1.022 147 L CA -2.046 52.887 54.840 0.155 0.000 0.812 147 L CB 1.315 43.547 42.059 0.288 0.000 1.257 147 L HN 0.091 nan 8.230 nan 0.000 0.435 148 P HA 0.156 nan 4.420 nan 0.000 0.270 148 P C -0.510 176.949 177.300 0.266 0.000 1.223 148 P CA -0.626 62.574 63.100 0.167 0.000 0.785 148 P CB 0.457 32.229 31.700 0.120 0.000 0.923 149 L N 1.756 123.071 121.223 0.154 0.000 2.506 149 L HA -0.024 4.316 4.340 0.001 0.000 0.281 149 L C 1.616 178.598 176.870 0.187 0.000 1.228 149 L CA 0.397 55.319 54.840 0.138 0.000 0.850 149 L CB -0.439 41.639 42.059 0.032 0.000 1.110 149 L HN 0.443 nan 8.230 nan 0.000 0.496 150 F N 2.601 122.549 119.950 -0.003 0.000 2.307 150 F HA 0.095 4.623 4.527 0.001 0.000 0.301 150 F C 0.477 176.324 175.800 0.079 0.000 1.076 150 F CA 0.498 58.523 58.000 0.041 0.000 1.383 150 F CB -0.405 38.471 39.000 -0.206 0.000 1.055 150 F HN 0.093 nan 8.300 nan 0.000 0.526 151 V N 1.057 120.537 119.914 -0.724 0.000 2.841 151 V HA 0.372 4.492 4.120 0.001 0.000 0.310 151 V C -0.331 175.514 176.094 -0.415 0.000 1.090 151 V CA -1.292 60.567 62.300 -0.736 0.000 0.930 151 V CB 1.966 33.102 31.823 -1.146 0.000 1.014 151 V HN 0.180 nan 8.190 nan 0.000 0.425 152 K N 0.000 120.220 120.400 -0.300 0.000 2.780 152 K HA 0.000 4.321 4.320 0.001 0.000 0.191 152 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 152 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543