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 3guq_1_A DATA FIRST_RESID 19 DATA SEQUENCE DVPYWMLQNR SEYITQGVDS SHIVDGKKTE EIEKIATKRA TIRVAQNIVH DATA SEQUENCE KLKEAYLSKT NRIKQKITNE MFIQMTQPIY DSLMNVDRLG IYINPNNEEV DATA SEQUENCE FALVRARGFD KDALSEGLHK MSLDNQAVSI LVAKVEEIFK DS 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.295 176.300 -0.008 0.000 2.045 19 D CA 0.000 54.017 54.000 0.029 0.000 0.868 19 D CB 0.000 40.829 40.800 0.048 0.000 0.688 20 V N -0.636 119.227 119.914 -0.086 0.000 0.747 20 V HA -0.148 3.965 4.120 -0.011 0.000 0.099 20 V C -2.288 173.538 176.094 -0.447 0.000 0.790 20 V CA -0.037 62.162 62.300 -0.168 0.000 3.086 20 V CB -1.935 29.850 31.823 -0.063 0.000 0.264 20 V HN 0.702 nan 8.190 nan 0.000 0.072 21 P HA 0.344 nan 4.420 nan 0.000 0.283 21 P C 0.317 177.308 177.300 -0.515 0.000 1.271 21 P CA -0.180 62.623 63.100 -0.495 0.000 0.841 21 P CB 1.033 32.344 31.700 -0.649 0.000 1.122 22 Y N 1.823 121.945 120.300 -0.297 0.000 2.207 22 Y HA -0.197 4.339 4.550 -0.023 0.000 0.287 22 Y C 1.997 177.783 175.900 -0.190 0.000 1.156 22 Y CA 1.547 59.531 58.100 -0.193 0.000 1.182 22 Y CB -0.401 38.031 38.460 -0.048 0.000 0.979 22 Y HN 0.433 nan 8.280 nan 0.000 0.521 23 W N -1.247 119.900 121.300 -0.255 0.000 2.538 23 W HA -0.098 4.577 4.660 0.024 0.000 0.254 23 W C 0.980 177.279 176.519 -0.367 0.000 1.249 23 W CA 0.419 57.564 57.345 -0.334 0.000 1.253 23 W CB -0.726 28.669 29.460 -0.109 0.000 1.130 23 W HN 0.197 nan 8.180 nan 0.000 0.618 24 M N 1.019 120.142 119.600 -0.795 0.000 2.441 24 M HA 0.230 4.703 4.480 -0.011 0.000 0.244 24 M C 0.636 176.578 176.300 -0.597 0.000 1.122 24 M CA 0.008 54.797 55.300 -0.852 0.000 1.041 24 M CB -0.481 31.280 32.600 -1.398 0.000 1.438 24 M HN -0.103 nan 8.290 nan 0.000 0.484 25 L N 1.673 122.576 121.223 -0.532 0.000 2.416 25 L HA 0.059 4.392 4.340 -0.011 0.000 0.272 25 L C 0.807 177.505 176.870 -0.287 0.000 1.161 25 L CA -0.287 54.323 54.840 -0.383 0.000 0.845 25 L CB 0.271 42.115 42.059 -0.360 0.000 1.119 25 L HN 0.178 nan 8.230 nan 0.000 0.464 26 Q N 3.261 122.945 119.800 -0.194 0.000 2.320 26 Q HA -0.077 4.256 4.340 -0.011 0.000 0.311 26 Q C -0.114 175.813 176.000 -0.121 0.000 1.083 26 Q CA 0.503 56.232 55.803 -0.124 0.000 1.001 26 Q CB 0.582 29.270 28.738 -0.082 0.000 1.074 26 Q HN 0.566 nan 8.270 nan 0.000 0.379 27 N N 1.469 120.108 118.700 -0.100 0.000 2.380 27 N HA 0.005 4.739 4.740 -0.011 0.000 0.227 27 N C 0.863 176.355 175.510 -0.030 0.000 1.139 27 N CA -0.106 52.898 53.050 -0.077 0.000 0.843 27 N CB 0.457 38.866 38.487 -0.131 0.000 1.327 27 N HN 0.550 nan 8.380 nan 0.000 0.470 28 R N 0.920 121.404 120.500 -0.027 0.000 3.902 28 R HA -0.163 4.170 4.340 -0.011 0.000 0.445 28 R C -0.398 175.893 176.300 -0.015 0.000 0.709 28 R CA 1.365 57.455 56.100 -0.018 0.000 1.607 28 R CB -2.278 28.011 30.300 -0.019 0.000 2.233 28 R HN 0.382 nan 8.270 nan 0.000 0.430 29 S N 0.479 116.167 115.700 -0.020 0.000 2.565 29 S HA 0.295 4.758 4.470 -0.011 0.000 0.276 29 S C 1.008 175.586 174.600 -0.037 0.000 1.326 29 S CA -0.069 58.108 58.200 -0.039 0.000 1.045 29 S CB 1.893 65.058 63.200 -0.059 0.000 0.918 29 S HN 0.328 nan 8.310 nan 0.000 0.505 30 E N 1.026 121.197 120.200 -0.047 0.000 1.964 30 E HA -0.087 4.256 4.350 -0.011 0.000 0.209 30 E C -0.653 175.979 176.600 0.053 0.000 0.988 30 E CA 1.192 57.588 56.400 -0.007 0.000 0.875 30 E CB -0.353 29.341 29.700 -0.011 0.000 0.813 30 E HN 0.666 nan 8.360 nan 0.000 0.533 31 Y N -0.440 119.846 120.300 -0.024 0.000 2.720 31 Y HA -0.212 4.330 4.550 -0.013 0.000 0.112 31 Y C 0.781 176.643 175.900 -0.064 0.000 1.788 31 Y CA -0.022 58.051 58.100 -0.045 0.000 1.228 31 Y CB -1.116 37.327 38.460 -0.028 0.000 1.862 31 Y HN 0.219 nan 8.280 nan 0.000 0.292 32 I N 1.244 121.874 120.570 0.100 0.000 2.617 32 I HA -0.179 3.984 4.170 -0.011 0.000 0.256 32 I C 1.997 178.057 176.117 -0.095 0.000 1.167 32 I CA 1.636 62.927 61.300 -0.015 0.000 1.469 32 I CB -0.134 37.829 38.000 -0.062 0.000 1.098 32 I HN 0.736 nan 8.210 nan 0.000 0.436 33 T N -2.435 112.017 114.554 -0.170 0.000 3.129 33 T HA 0.094 4.437 4.350 -0.011 0.000 0.251 33 T C 0.742 175.380 174.700 -0.104 0.000 1.117 33 T CA 0.017 61.977 62.100 -0.233 0.000 1.034 33 T CB -0.126 68.498 68.868 -0.406 0.000 0.968 33 T HN 0.242 nan 8.240 nan 0.000 0.526 34 Q N 0.364 120.133 119.800 -0.051 0.000 2.282 34 Q HA 0.638 4.971 4.340 -0.011 0.000 0.260 34 Q C -0.487 175.517 176.000 0.007 0.000 0.964 34 Q CA -0.833 54.956 55.803 -0.024 0.000 0.880 34 Q CB 1.952 30.689 28.738 -0.002 0.000 1.286 34 Q HN 0.535 nan 8.270 nan 0.000 0.445 35 G N 0.395 109.199 108.800 0.007 0.000 2.591 35 G HA2 0.556 4.509 3.960 -0.011 0.000 0.306 35 G HA3 0.556 4.509 3.960 -0.011 0.000 0.306 35 G C -1.439 173.489 174.900 0.047 0.000 1.334 35 G CA -0.477 44.644 45.100 0.034 0.000 0.981 35 G HN 0.471 nan 8.290 nan 0.000 0.491 36 V N -0.242 119.730 119.914 0.097 0.000 2.540 36 V HA 0.899 5.012 4.120 -0.011 0.000 0.302 36 V C -1.489 174.723 176.094 0.196 0.000 1.035 36 V CA -0.754 61.652 62.300 0.178 0.000 0.873 36 V CB 1.850 33.844 31.823 0.286 0.000 0.992 36 V HN 0.704 nan 8.190 nan 0.000 0.428 37 D N 2.564 123.091 120.400 0.211 0.000 2.639 37 D HA 0.711 5.344 4.640 -0.011 0.000 0.271 37 D C -1.057 175.267 176.300 0.040 0.000 1.254 37 D CA 0.279 54.361 54.000 0.137 0.000 0.810 37 D CB 2.632 43.471 40.800 0.066 0.000 1.351 37 D HN 1.097 nan 8.370 nan 0.000 0.427 38 S N -0.310 115.302 115.700 -0.147 0.000 2.595 38 S HA 0.836 5.299 4.470 -0.011 0.000 0.281 38 S C -0.805 173.615 174.600 -0.299 0.000 1.117 38 S CA -0.619 57.345 58.200 -0.394 0.000 0.873 38 S CB 1.979 64.550 63.200 -1.048 0.000 1.108 38 S HN 0.280 nan 8.310 nan 0.000 0.477 39 S N -0.516 114.988 115.700 -0.327 0.000 2.709 39 S HA 0.730 5.193 4.470 -0.011 0.000 0.302 39 S C -1.641 172.727 174.600 -0.386 0.000 1.127 39 S CA -0.583 57.483 58.200 -0.224 0.000 0.905 39 S CB 0.971 64.115 63.200 -0.093 0.000 1.151 39 S HN 0.829 nan 8.310 nan 0.000 0.510 40 H N 0.053 119.065 119.070 -0.096 0.000 2.679 40 H HA 0.529 5.078 4.556 -0.012 0.000 0.367 40 H C -0.505 174.788 175.328 -0.057 0.000 1.162 40 H CA -0.548 55.449 56.048 -0.086 0.000 1.181 40 H CB 1.084 30.803 29.762 -0.073 0.000 1.693 40 H HN 0.445 nan 8.280 nan 0.000 0.538 41 I N 1.862 122.470 120.570 0.064 0.000 2.752 41 I HA 0.067 4.231 4.170 -0.011 0.000 0.287 41 I C -0.343 175.798 176.117 0.039 0.000 1.188 41 I CA 0.668 61.988 61.300 0.033 0.000 1.427 41 I CB 0.241 38.249 38.000 0.014 0.000 1.365 41 I HN 0.177 nan 8.210 nan 0.000 0.585 42 V N 5.826 125.753 119.914 0.020 0.000 2.971 42 V HA 0.142 4.255 4.120 -0.011 0.000 0.309 42 V C 0.178 176.275 176.094 0.006 0.000 1.130 42 V CA -0.601 61.707 62.300 0.013 0.000 0.964 42 V CB 1.991 33.823 31.823 0.015 0.000 1.029 42 V HN 0.727 nan 8.190 nan 0.000 0.427 43 D N 3.251 123.652 120.400 0.002 0.000 2.126 43 D HA -0.151 4.482 4.640 -0.011 0.000 0.190 43 D C 1.997 178.298 176.300 0.001 0.000 1.001 43 D CA 2.129 56.129 54.000 0.000 0.000 0.841 43 D CB -0.197 40.602 40.800 -0.002 0.000 0.949 43 D HN 0.822 nan 8.370 nan 0.000 0.446 44 G N 0.009 108.810 108.800 0.001 0.000 2.564 44 G HA2 -0.184 3.769 3.960 -0.011 0.000 0.216 44 G HA3 -0.184 3.769 3.960 -0.011 0.000 0.216 44 G C 0.487 175.388 174.900 0.002 0.000 1.124 44 G CA 0.606 45.706 45.100 0.001 0.000 0.764 44 G HN 0.220 nan 8.290 nan 0.000 0.550 45 K N 0.508 120.910 120.400 0.002 0.000 2.501 45 K HA 0.236 4.549 4.320 -0.011 0.000 0.252 45 K C -0.482 176.119 176.600 0.002 0.000 0.934 45 K CA -0.962 55.327 56.287 0.003 0.000 0.797 45 K CB 2.060 34.561 32.500 0.003 0.000 1.270 45 K HN 0.042 nan 8.250 nan 0.000 0.431 46 K N 1.555 121.956 120.400 0.003 0.000 2.436 46 K HA 0.043 4.356 4.320 -0.011 0.000 0.275 46 K C 0.305 176.906 176.600 0.002 0.000 0.999 46 K CA 0.172 56.461 56.287 0.003 0.000 0.980 46 K CB 0.359 32.862 32.500 0.004 0.000 0.919 46 K HN 0.472 nan 8.250 nan 0.000 0.484 47 T N 1.416 115.971 114.554 0.002 0.000 2.897 47 T HA -0.176 4.168 4.350 -0.011 0.000 0.271 47 T C 1.623 176.325 174.700 0.005 0.000 1.084 47 T CA 1.887 63.987 62.100 0.001 0.000 1.123 47 T CB -0.130 68.739 68.868 0.000 0.000 0.865 47 T HN 0.800 nan 8.240 nan 0.000 0.496 48 E N 1.323 121.527 120.200 0.007 0.000 2.106 48 E HA -0.200 4.143 4.350 -0.011 0.000 0.192 48 E C 1.989 178.594 176.600 0.009 0.000 0.984 48 E CA 1.264 57.670 56.400 0.010 0.000 0.806 48 E CB -0.205 29.501 29.700 0.010 0.000 0.750 48 E HN 0.530 nan 8.360 nan 0.000 0.458 49 E N 0.407 120.611 120.200 0.006 0.000 2.106 49 E HA -0.113 4.231 4.350 -0.011 0.000 0.192 49 E C 2.003 178.605 176.600 0.003 0.000 0.984 49 E CA 1.245 57.649 56.400 0.006 0.000 0.806 49 E CB 0.010 29.713 29.700 0.005 0.000 0.750 49 E HN 0.410 nan 8.360 nan 0.000 0.458 50 I N 0.488 121.058 120.570 -0.000 0.000 2.876 50 I HA -0.132 4.031 4.170 -0.011 0.000 0.264 50 I C 1.752 177.862 176.117 -0.012 0.000 1.204 50 I CA 0.694 61.988 61.300 -0.009 0.000 1.485 50 I CB -0.001 37.990 38.000 -0.015 0.000 1.103 50 I HN 0.070 nan 8.210 nan 0.000 0.446 51 E N 0.822 121.023 120.200 0.002 0.000 2.216 51 E HA -0.204 4.139 4.350 -0.011 0.000 0.192 51 E C 2.008 178.616 176.600 0.014 0.000 0.988 51 E CA 0.632 57.039 56.400 0.013 0.000 0.834 51 E CB 0.087 29.802 29.700 0.024 0.000 0.772 51 E HN 0.339 nan 8.360 nan 0.000 0.479 52 K N 0.958 121.365 120.400 0.013 0.000 2.025 52 K HA -0.134 4.179 4.320 -0.011 0.000 0.207 52 K C 1.990 178.601 176.600 0.019 0.000 1.049 52 K CA 0.965 57.263 56.287 0.018 0.000 0.933 52 K CB 0.084 32.594 32.500 0.017 0.000 0.714 52 K HN -0.031 nan 8.250 nan 0.000 0.438 53 I N 1.735 122.310 120.570 0.008 0.000 2.208 53 I HA -0.238 3.925 4.170 -0.011 0.000 0.245 53 I C 2.507 178.623 176.117 -0.001 0.000 1.097 53 I CA 1.657 62.958 61.300 0.002 0.000 1.363 53 I CB -1.728 36.268 38.000 -0.008 0.000 1.051 53 I HN 0.266 nan 8.210 nan 0.000 0.413 54 A N 0.256 123.071 122.820 -0.009 0.000 1.897 54 A HA -0.140 4.174 4.320 -0.011 0.000 0.215 54 A C 2.409 180.005 177.584 0.020 0.000 1.181 54 A CA 2.052 54.082 52.037 -0.012 0.000 0.620 54 A CB -1.085 17.901 19.000 -0.023 0.000 0.821 54 A HN 0.415 nan 8.150 nan 0.000 0.443 55 T N -0.161 114.409 114.554 0.027 0.000 2.759 55 T HA -0.143 4.200 4.350 -0.011 0.000 0.269 55 T C 1.976 176.711 174.700 0.058 0.000 1.042 55 T CA 1.595 63.715 62.100 0.033 0.000 1.140 55 T CB -0.120 68.763 68.868 0.026 0.000 0.864 55 T HN 0.497 nan 8.240 nan 0.000 0.455 56 K N 0.763 121.202 120.400 0.066 0.000 2.116 56 K HA 0.002 4.315 4.320 -0.011 0.000 0.203 56 K C 2.364 179.021 176.600 0.095 0.000 1.052 56 K CA 0.610 56.964 56.287 0.111 0.000 0.952 56 K CB 0.005 32.556 32.500 0.085 0.000 0.729 56 K HN 0.091 nan 8.250 nan 0.000 0.446 57 R N 0.348 120.872 120.500 0.041 0.000 2.115 57 R HA -0.033 4.300 4.340 -0.011 0.000 0.230 57 R C 2.193 178.523 176.300 0.050 0.000 1.111 57 R CA 1.077 57.190 56.100 0.021 0.000 0.976 57 R CB -0.449 29.851 30.300 -0.000 0.000 0.870 57 R HN 0.260 nan 8.270 nan 0.000 0.445 58 A N 0.378 123.236 122.820 0.063 0.000 1.873 58 A HA -0.110 4.203 4.320 -0.011 0.000 0.215 58 A C 2.197 179.833 177.584 0.086 0.000 1.186 58 A CA 1.860 53.938 52.037 0.068 0.000 0.616 58 A CB -0.793 18.238 19.000 0.052 0.000 0.823 58 A HN 0.271 nan 8.150 nan 0.000 0.442 59 T N 0.494 115.120 114.554 0.121 0.000 2.759 59 T HA -0.144 4.199 4.350 -0.011 0.000 0.269 59 T C 1.719 176.578 174.700 0.264 0.000 1.042 59 T CA 1.664 63.871 62.100 0.178 0.000 1.140 59 T CB -0.446 68.547 68.868 0.208 0.000 0.864 59 T HN 0.416 nan 8.240 nan 0.000 0.455 60 I N 0.558 121.266 120.570 0.231 0.000 2.439 60 I HA -0.089 4.074 4.170 -0.011 0.000 0.251 60 I C 2.707 178.883 176.117 0.099 0.000 1.139 60 I CA 0.780 62.164 61.300 0.140 0.000 1.438 60 I CB -0.177 37.794 38.000 -0.049 0.000 1.085 60 I HN 0.033 nan 8.210 nan 0.000 0.427 61 R N 1.002 121.551 120.500 0.081 0.000 2.092 61 R HA -0.102 4.231 4.340 -0.011 0.000 0.231 61 R C 2.038 178.376 176.300 0.063 0.000 1.119 61 R CA 1.514 57.650 56.100 0.059 0.000 0.970 61 R CB -0.862 29.471 30.300 0.055 0.000 0.864 61 R HN 0.139 nan 8.270 nan 0.000 0.440 62 V N 0.857 120.817 119.914 0.076 0.000 2.287 62 V HA -0.256 3.857 4.120 -0.011 0.000 0.248 62 V C 2.363 178.500 176.094 0.072 0.000 1.053 62 V CA 2.099 64.433 62.300 0.058 0.000 1.027 62 V CB -1.040 30.820 31.823 0.062 0.000 0.646 62 V HN 0.542 nan 8.190 nan 0.000 0.447 63 A N -1.076 121.815 122.820 0.120 0.000 1.930 63 A HA -0.246 4.067 4.320 -0.011 0.000 0.217 63 A C 2.174 179.817 177.584 0.097 0.000 1.175 63 A CA 1.670 53.785 52.037 0.131 0.000 0.627 63 A CB -0.452 18.666 19.000 0.197 0.000 0.815 63 A HN 0.617 nan 8.150 nan 0.000 0.443 64 Q N -0.262 119.586 119.800 0.080 0.000 2.124 64 Q HA -0.181 4.152 4.340 -0.011 0.000 0.202 64 Q C 1.756 177.795 176.000 0.065 0.000 0.977 64 Q CA 1.482 57.321 55.803 0.061 0.000 0.850 64 Q CB -0.208 28.551 28.738 0.034 0.000 0.901 64 Q HN 0.614 nan 8.270 nan 0.000 0.429 65 N N 0.513 119.247 118.700 0.056 0.000 2.120 65 N HA -0.104 4.629 4.740 -0.011 0.000 0.188 65 N C 1.696 177.253 175.510 0.077 0.000 1.024 65 N CA 1.045 54.135 53.050 0.067 0.000 0.852 65 N CB -0.121 38.387 38.487 0.035 0.000 1.003 65 N HN 0.251 nan 8.380 nan 0.000 0.424 66 I N 0.352 120.949 120.570 0.045 0.000 2.202 66 I HA -0.202 3.961 4.170 -0.011 0.000 0.242 66 I C 2.380 178.530 176.117 0.054 0.000 1.091 66 I CA 0.728 62.043 61.300 0.025 0.000 1.368 66 I CB -0.431 37.581 38.000 0.020 0.000 1.058 66 I HN -0.004 nan 8.210 nan 0.000 0.410 67 V N 0.316 120.283 119.914 0.088 0.000 2.287 67 V HA -0.374 3.739 4.120 -0.011 0.000 0.248 67 V C 2.542 178.663 176.094 0.045 0.000 1.053 67 V CA 2.607 64.973 62.300 0.109 0.000 1.027 67 V CB -0.950 30.966 31.823 0.155 0.000 0.646 67 V HN 0.560 nan 8.190 nan 0.000 0.447 68 H N 0.656 119.692 119.070 -0.056 0.000 2.319 68 H HA -0.147 4.403 4.556 -0.011 0.000 0.297 68 H C 2.206 177.472 175.328 -0.104 0.000 1.097 68 H CA 2.512 58.500 56.048 -0.100 0.000 1.285 68 H CB -0.276 29.450 29.762 -0.061 0.000 1.368 68 H HN 0.331 nan 8.280 nan 0.000 0.495 69 K N 0.224 120.535 120.400 -0.149 0.000 2.147 69 K HA -0.086 4.227 4.320 -0.011 0.000 0.205 69 K C 2.391 178.905 176.600 -0.142 0.000 1.049 69 K CA 1.169 57.335 56.287 -0.202 0.000 0.936 69 K CB -0.271 32.170 32.500 -0.099 0.000 0.722 69 K HN 0.414 nan 8.250 nan 0.000 0.446 70 L N 0.417 121.596 121.223 -0.073 0.000 2.109 70 L HA -0.135 4.198 4.340 -0.011 0.000 0.207 70 L C 2.353 179.175 176.870 -0.079 0.000 1.086 70 L CA 1.002 55.855 54.840 0.021 0.000 0.760 70 L CB -0.303 41.858 42.059 0.170 0.000 0.910 70 L HN 0.093 nan 8.230 nan 0.000 0.437 71 K N 0.423 120.573 120.400 -0.417 0.000 2.032 71 K HA -0.221 4.092 4.320 -0.011 0.000 0.209 71 K C 1.986 178.436 176.600 -0.251 0.000 1.048 71 K CA 1.705 57.589 56.287 -0.670 0.000 0.927 71 K CB -0.138 31.957 32.500 -0.675 0.000 0.712 71 K HN 0.365 nan 8.250 nan 0.000 0.441 72 E N 0.362 120.417 120.200 -0.241 0.000 2.085 72 E HA -0.210 4.133 4.350 -0.011 0.000 0.194 72 E C 2.034 178.596 176.600 -0.064 0.000 0.994 72 E CA 1.144 57.448 56.400 -0.160 0.000 0.801 72 E CB -0.134 29.432 29.700 -0.224 0.000 0.743 72 E HN 0.344 nan 8.360 nan 0.000 0.453 73 A N 0.768 123.571 122.820 -0.027 0.000 1.877 73 A HA -0.223 4.090 4.320 -0.011 0.000 0.216 73 A C 2.057 179.696 177.584 0.092 0.000 1.186 73 A CA 1.496 53.552 52.037 0.031 0.000 0.620 73 A CB -0.823 18.211 19.000 0.056 0.000 0.822 73 A HN 0.454 nan 8.150 nan 0.000 0.443 74 Y N -0.403 119.915 120.300 0.030 0.000 2.242 74 Y HA -0.103 4.440 4.550 -0.012 0.000 0.291 74 Y C 1.839 177.769 175.900 0.049 0.000 1.137 74 Y CA 1.299 59.455 58.100 0.094 0.000 1.181 74 Y CB -0.037 38.583 38.460 0.266 0.000 0.989 74 Y HN 0.187 nan 8.280 nan 0.000 0.527 75 L N 0.127 121.388 121.223 0.064 0.000 2.291 75 L HA -0.045 4.288 4.340 -0.011 0.000 0.214 75 L C 1.358 178.178 176.870 -0.083 0.000 1.120 75 L CA 1.105 55.920 54.840 -0.041 0.000 0.799 75 L CB -1.488 40.573 42.059 0.002 0.000 0.925 75 L HN 0.169 nan 8.230 nan 0.000 0.446 76 S N -0.482 115.181 115.700 -0.061 0.000 2.568 76 S HA -0.056 4.407 4.470 -0.011 0.000 0.282 76 S C 1.458 176.017 174.600 -0.068 0.000 1.338 76 S CA -0.262 57.907 58.200 -0.053 0.000 1.045 76 S CB 0.908 64.088 63.200 -0.034 0.000 0.873 76 S HN 0.248 nan 8.310 nan 0.000 0.516 77 K N 2.731 123.100 120.400 -0.052 0.000 2.218 77 K HA -0.087 4.226 4.320 -0.011 0.000 0.205 77 K C 1.896 178.469 176.600 -0.045 0.000 1.046 77 K CA 2.158 58.416 56.287 -0.049 0.000 0.933 77 K CB -0.649 31.831 32.500 -0.034 0.000 0.728 77 K HN 0.636 nan 8.250 nan 0.000 0.454 78 T N 0.367 114.898 114.554 -0.038 0.000 3.014 78 T HA -0.033 4.310 4.350 -0.011 0.000 0.263 78 T C 0.248 174.932 174.700 -0.027 0.000 1.078 78 T CA 0.045 62.130 62.100 -0.026 0.000 1.135 78 T CB -0.423 68.435 68.868 -0.016 0.000 0.895 78 T HN 0.457 nan 8.240 nan 0.000 0.480 79 N N 1.479 120.153 118.700 -0.043 0.000 2.138 79 N HA -0.127 4.606 4.740 -0.011 0.000 0.271 79 N C 0.793 176.287 175.510 -0.027 0.000 1.272 79 N CA 0.446 53.473 53.050 -0.038 0.000 0.819 79 N CB 0.411 38.828 38.487 -0.116 0.000 1.052 79 N HN 0.380 nan 8.380 nan 0.000 0.479 80 R N 2.947 123.453 120.500 0.011 0.000 2.265 80 R HA 0.231 4.564 4.340 -0.011 0.000 0.194 80 R C 0.303 176.624 176.300 0.035 0.000 0.931 80 R CA -0.055 56.055 56.100 0.017 0.000 1.032 80 R CB 0.217 30.533 30.300 0.027 0.000 0.980 80 R HN 0.593 nan 8.270 nan 0.000 0.497 81 I N 2.134 122.747 120.570 0.072 0.000 2.668 81 I HA -0.113 4.051 4.170 -0.011 0.000 0.285 81 I C 1.158 177.340 176.117 0.109 0.000 1.168 81 I CA 0.363 61.736 61.300 0.122 0.000 1.424 81 I CB 0.673 38.827 38.000 0.256 0.000 1.377 81 I HN -0.108 nan 8.210 nan 0.000 0.560 82 K N 3.664 124.118 120.400 0.090 0.000 2.202 82 K HA 0.034 4.347 4.320 -0.011 0.000 0.201 82 K C 0.735 177.392 176.600 0.096 0.000 1.051 82 K CA 0.421 56.748 56.287 0.067 0.000 0.977 82 K CB 0.027 32.553 32.500 0.044 0.000 0.792 82 K HN 0.559 nan 8.250 nan 0.000 0.469 83 Q N 1.094 120.956 119.800 0.103 0.000 2.428 83 Q HA -0.048 4.285 4.340 -0.011 0.000 0.276 83 Q C -0.780 175.314 176.000 0.156 0.000 1.059 83 Q CA 0.313 56.168 55.803 0.087 0.000 0.923 83 Q CB 0.559 29.315 28.738 0.030 0.000 1.283 83 Q HN -0.258 nan 8.270 nan 0.000 0.447 84 K N 3.359 123.819 120.400 0.099 0.000 2.312 84 K HA 0.322 4.635 4.320 -0.011 0.000 0.287 84 K C -1.053 175.528 176.600 -0.031 0.000 1.062 84 K CA 0.174 56.532 56.287 0.119 0.000 0.934 84 K CB 0.395 32.942 32.500 0.078 0.000 1.027 84 K HN 0.442 nan 8.250 nan 0.000 0.478 85 I N 3.884 124.352 120.570 -0.169 0.000 2.418 85 I HA 0.233 4.396 4.170 -0.011 0.000 0.287 85 I C 0.285 176.255 176.117 -0.245 0.000 1.008 85 I CA -0.876 60.143 61.300 -0.469 0.000 1.104 85 I CB 1.924 39.292 38.000 -1.053 0.000 1.264 85 I HN 0.642 nan 8.210 nan 0.000 0.438 86 T N 0.496 114.969 114.554 -0.135 0.000 2.902 86 T HA 0.198 4.541 4.350 -0.011 0.000 0.280 86 T C 0.779 175.570 174.700 0.152 0.000 0.992 86 T CA -0.594 61.527 62.100 0.035 0.000 1.015 86 T CB 1.597 70.474 68.868 0.014 0.000 1.044 86 T HN 0.572 nan 8.240 nan 0.000 0.520 87 N N 0.441 119.259 118.700 0.197 0.000 2.166 87 N HA -0.137 4.596 4.740 -0.011 0.000 0.186 87 N C 1.598 177.212 175.510 0.172 0.000 1.019 87 N CA 1.561 54.753 53.050 0.237 0.000 0.856 87 N CB -0.312 38.250 38.487 0.125 0.000 0.993 87 N HN 0.733 nan 8.380 nan 0.000 0.426 88 E N -0.204 120.048 120.200 0.087 0.000 2.077 88 E HA -0.120 4.223 4.350 -0.011 0.000 0.193 88 E C 2.008 178.619 176.600 0.017 0.000 0.989 88 E CA 1.192 57.619 56.400 0.046 0.000 0.800 88 E CB -0.182 29.532 29.700 0.023 0.000 0.746 88 E HN 0.481 nan 8.360 nan 0.000 0.452 89 M N -0.751 118.827 119.600 -0.035 0.000 2.117 89 M HA -0.121 4.352 4.480 -0.011 0.000 0.262 89 M C 1.716 177.927 176.300 -0.149 0.000 1.065 89 M CA 1.379 56.599 55.300 -0.133 0.000 1.114 89 M CB -0.289 32.158 32.600 -0.254 0.000 1.361 89 M HN 0.086 nan 8.290 nan 0.000 0.408 90 F N 0.467 120.377 119.950 -0.066 0.000 2.102 90 F HA -0.216 4.305 4.527 -0.011 0.000 0.298 90 F C 2.200 177.987 175.800 -0.021 0.000 1.105 90 F CA 1.367 59.335 58.000 -0.053 0.000 1.239 90 F CB -0.411 38.559 39.000 -0.051 0.000 0.991 90 F HN 0.013 nan 8.300 nan 0.000 0.474 91 I N -0.276 120.406 120.570 0.188 0.000 2.248 91 I HA -0.378 3.785 4.170 -0.011 0.000 0.248 91 I C 2.469 178.621 176.117 0.059 0.000 1.107 91 I CA 1.399 62.759 61.300 0.100 0.000 1.373 91 I CB -0.518 37.524 38.000 0.069 0.000 1.055 91 I HN 0.275 nan 8.210 nan 0.000 0.418 92 Q N 0.106 119.926 119.800 0.032 0.000 2.124 92 Q HA -0.212 4.122 4.340 -0.011 0.000 0.202 92 Q C 2.296 178.304 176.000 0.013 0.000 0.977 92 Q CA 1.457 57.264 55.803 0.007 0.000 0.850 92 Q CB -0.058 28.666 28.738 -0.023 0.000 0.901 92 Q HN 0.548 nan 8.270 nan 0.000 0.429 93 M N -0.411 119.198 119.600 0.016 0.000 2.539 93 M HA -0.123 4.350 4.480 -0.011 0.000 0.261 93 M C 1.785 178.127 176.300 0.071 0.000 1.069 93 M CA 0.989 56.308 55.300 0.032 0.000 1.081 93 M CB -0.080 32.545 32.600 0.042 0.000 1.412 93 M HN 0.154 nan 8.290 nan 0.000 0.482 94 T N -0.340 114.260 114.554 0.075 0.000 2.720 94 T HA -0.176 4.167 4.350 -0.011 0.000 0.268 94 T C 1.861 176.621 174.700 0.100 0.000 1.037 94 T CA 1.022 63.173 62.100 0.085 0.000 1.144 94 T CB -0.189 68.712 68.868 0.056 0.000 0.864 94 T HN 0.403 nan 8.240 nan 0.000 0.444 95 Q N 0.442 120.285 119.800 0.071 0.000 1.993 95 Q HA -0.058 4.275 4.340 -0.011 0.000 0.202 95 Q C -0.364 175.730 176.000 0.157 0.000 0.984 95 Q CA 1.698 57.556 55.803 0.090 0.000 0.837 95 Q CB -1.340 27.425 28.738 0.045 0.000 0.902 95 Q HN 0.401 nan 8.270 nan 0.000 0.423 96 P HA -0.127 nan 4.420 nan 0.000 0.216 96 P C 1.480 178.863 177.300 0.138 0.000 1.150 96 P CA 1.178 64.345 63.100 0.112 0.000 0.837 96 P CB -0.254 31.490 31.700 0.074 0.000 0.786 97 I N -1.883 118.774 120.570 0.146 0.000 2.142 97 I HA -0.291 3.872 4.170 -0.011 0.000 0.240 97 I C 2.599 178.830 176.117 0.190 0.000 1.078 97 I CA 1.588 62.985 61.300 0.161 0.000 1.343 97 I CB -0.814 37.270 38.000 0.140 0.000 1.046 97 I HN -0.101 nan 8.210 nan 0.000 0.405 98 Y N 2.208 122.556 120.300 0.080 0.000 2.069 98 Y HA -0.389 4.154 4.550 -0.012 0.000 0.278 98 Y C 2.249 178.190 175.900 0.069 0.000 1.175 98 Y CA 2.136 60.279 58.100 0.072 0.000 1.134 98 Y CB -0.360 38.131 38.460 0.052 0.000 0.965 98 Y HN 0.209 nan 8.280 nan 0.000 0.498 99 D N -0.546 119.957 120.400 0.172 0.000 2.228 99 D HA -0.182 4.451 4.640 -0.011 0.000 0.203 99 D C 2.355 178.648 176.300 -0.013 0.000 0.988 99 D CA 1.652 55.686 54.000 0.056 0.000 0.864 99 D CB -0.430 40.443 40.800 0.122 0.000 0.928 99 D HN 0.513 nan 8.370 nan 0.000 0.469 100 S N -0.522 115.202 115.700 0.040 0.000 2.501 100 S HA 0.029 4.492 4.470 -0.011 0.000 0.220 100 S C 1.037 175.663 174.600 0.043 0.000 0.997 100 S CA -0.311 57.924 58.200 0.058 0.000 0.919 100 S CB -0.222 63.085 63.200 0.179 0.000 0.778 100 S HN 0.117 nan 8.310 nan 0.000 0.523 101 L N 2.765 123.995 121.223 0.011 0.000 2.559 101 L HA 0.193 4.526 4.340 -0.011 0.000 0.274 101 L C 0.299 177.140 176.870 -0.048 0.000 1.205 101 L CA 0.255 55.103 54.840 0.013 0.000 0.907 101 L CB 0.151 42.192 42.059 -0.031 0.000 1.153 101 L HN 0.330 nan 8.230 nan 0.000 0.490 102 M N 2.903 122.484 119.600 -0.031 0.000 2.528 102 M HA 0.245 4.718 4.480 -0.011 0.000 0.321 102 M C 0.165 176.453 176.300 -0.018 0.000 1.153 102 M CA -0.504 54.764 55.300 -0.053 0.000 0.951 102 M CB 1.470 34.017 32.600 -0.088 0.000 1.705 102 M HN 0.547 nan 8.290 nan 0.000 0.451 103 N N 0.053 118.736 118.700 -0.028 0.000 2.726 103 N HA -0.123 4.610 4.740 -0.011 0.000 0.253 103 N C -0.599 174.912 175.510 0.001 0.000 1.059 103 N CA 0.112 53.154 53.050 -0.014 0.000 0.701 103 N CB -0.847 37.636 38.487 -0.007 0.000 0.899 103 N HN 0.537 nan 8.380 nan 0.000 0.548 104 V N -0.762 119.146 119.914 -0.011 0.000 2.364 104 V HA 0.436 4.550 4.120 -0.011 0.000 0.272 104 V C -0.078 176.003 176.094 -0.020 0.000 1.036 104 V CA -0.572 61.723 62.300 -0.007 0.000 0.880 104 V CB 1.284 33.103 31.823 -0.007 0.000 0.991 104 V HN 0.102 nan 8.190 nan 0.000 0.460 105 D N 5.211 125.594 120.400 -0.028 0.000 2.175 105 D HA 0.313 4.946 4.640 -0.011 0.000 0.248 105 D C -0.153 176.112 176.300 -0.059 0.000 1.047 105 D CA -0.340 53.637 54.000 -0.039 0.000 0.883 105 D CB 1.739 42.513 40.800 -0.043 0.000 1.180 105 D HN 0.593 nan 8.370 nan 0.000 0.438 106 R N 2.516 122.981 120.500 -0.058 0.000 2.242 106 R HA 0.157 4.490 4.340 -0.011 0.000 0.334 106 R C 0.731 176.961 176.300 -0.116 0.000 1.071 106 R CA -0.242 55.808 56.100 -0.083 0.000 0.922 106 R CB 0.277 30.546 30.300 -0.051 0.000 1.023 106 R HN 0.466 nan 8.270 nan 0.000 0.458 107 L N 2.862 123.967 121.223 -0.196 0.000 2.567 107 L HA 0.278 4.611 4.340 -0.011 0.000 0.225 107 L C 0.931 177.605 176.870 -0.327 0.000 1.119 107 L CA 0.179 54.879 54.840 -0.234 0.000 0.871 107 L CB 0.301 42.195 42.059 -0.274 0.000 1.036 107 L HN 0.788 nan 8.230 nan 0.000 0.459 108 G N 0.331 108.908 108.800 -0.372 0.000 2.402 108 G HA2 0.337 4.290 3.960 -0.011 0.000 0.301 108 G HA3 0.337 4.290 3.960 -0.011 0.000 0.301 108 G C -1.681 173.145 174.900 -0.123 0.000 1.615 108 G CA -0.591 44.348 45.100 -0.269 0.000 0.889 108 G HN -0.207 nan 8.290 nan 0.000 0.647 109 I N 1.081 121.811 120.570 0.266 0.000 2.509 109 I HA 0.538 4.701 4.170 -0.011 0.000 0.293 109 I C -1.211 175.281 176.117 0.626 0.000 1.020 109 I CA -1.127 60.402 61.300 0.381 0.000 1.088 109 I CB 1.800 39.918 38.000 0.197 0.000 1.267 109 I HN 0.610 nan 8.210 nan 0.000 0.430 110 Y N 6.819 127.426 120.300 0.512 0.000 2.346 110 Y HA 0.588 5.119 4.550 -0.032 0.000 0.332 110 Y C -1.048 175.014 175.900 0.271 0.000 0.985 110 Y CA -0.942 57.330 58.100 0.287 0.000 1.112 110 Y CB 1.457 39.929 38.460 0.019 0.000 1.170 110 Y HN 0.395 nan 8.280 nan 0.000 0.447 111 I N 5.670 125.937 120.570 -0.505 0.000 2.312 111 I HA 0.220 4.383 4.170 -0.011 0.000 0.290 111 I C 0.005 175.681 176.117 -0.734 0.000 1.008 111 I CA -0.302 60.748 61.300 -0.417 0.000 1.226 111 I CB 1.136 39.011 38.000 -0.208 0.000 1.371 111 I HN 0.634 nan 8.210 nan 0.000 0.468 112 N N 7.920 126.390 118.700 -0.383 0.000 2.427 112 N HA 0.094 4.827 4.740 -0.011 0.000 0.269 112 N C -1.702 173.753 175.510 -0.093 0.000 1.235 112 N CA -1.065 51.896 53.050 -0.149 0.000 0.934 112 N CB 0.964 39.549 38.487 0.162 0.000 1.121 112 N HN 0.308 nan 8.380 nan 0.000 0.480 113 P HA -0.102 nan 4.420 nan 0.000 0.219 113 P C 0.237 177.535 177.300 -0.004 0.000 1.150 113 P CA 1.137 64.211 63.100 -0.042 0.000 0.814 113 P CB 0.198 31.881 31.700 -0.029 0.000 0.787 114 N N -0.798 117.913 118.700 0.018 0.000 2.188 114 N HA -0.127 4.606 4.740 -0.011 0.000 0.184 114 N C 1.598 177.132 175.510 0.041 0.000 1.018 114 N CA 0.989 54.058 53.050 0.031 0.000 0.858 114 N CB -0.388 38.126 38.487 0.044 0.000 0.989 114 N HN 0.275 nan 8.380 nan 0.000 0.426 115 N N 0.660 119.395 118.700 0.058 0.000 2.356 115 N HA -0.015 4.718 4.740 -0.011 0.000 0.178 115 N C -0.531 175.034 175.510 0.091 0.000 1.075 115 N CA -0.021 53.083 53.050 0.091 0.000 0.889 115 N CB 0.463 39.035 38.487 0.141 0.000 0.999 115 N HN -0.004 nan 8.380 nan 0.000 0.464 116 E N 1.077 121.300 120.200 0.039 0.000 2.403 116 E HA -0.245 4.098 4.350 -0.011 0.000 0.241 116 E C -0.852 175.742 176.600 -0.009 0.000 1.201 116 E CA 0.421 56.829 56.400 0.012 0.000 0.721 116 E CB -1.058 28.655 29.700 0.023 0.000 1.245 116 E HN 0.498 nan 8.360 nan 0.000 0.392 117 E N 0.546 120.712 120.200 -0.057 0.000 2.174 117 E HA 0.319 4.662 4.350 -0.011 0.000 0.282 117 E C -0.821 175.606 176.600 -0.289 0.000 0.992 117 E CA -0.538 55.676 56.400 -0.309 0.000 0.803 117 E CB 1.159 30.643 29.700 -0.359 0.000 1.090 117 E HN -0.028 nan 8.360 nan 0.000 0.396 118 V N 6.230 125.933 119.914 -0.352 0.000 2.347 118 V HA 0.318 4.431 4.120 -0.011 0.000 0.280 118 V C -0.456 175.517 176.094 -0.202 0.000 1.021 118 V CA -0.459 61.748 62.300 -0.154 0.000 0.847 118 V CB 0.286 32.056 31.823 -0.090 0.000 0.990 118 V HN 0.560 nan 8.190 nan 0.000 0.444 119 F N 2.677 122.697 119.950 0.118 0.000 2.403 119 F HA 0.809 5.334 4.527 -0.002 0.000 0.326 119 F C 0.565 176.529 175.800 0.273 0.000 1.081 119 F CA -0.512 57.620 58.000 0.220 0.000 1.041 119 F CB 1.599 40.820 39.000 0.368 0.000 1.234 119 F HN 0.529 nan 8.300 nan 0.000 0.503 120 A N 2.642 125.686 122.820 0.374 0.000 2.393 120 A HA 0.670 4.983 4.320 -0.011 0.000 0.306 120 A C -1.697 175.871 177.584 -0.026 0.000 1.050 120 A CA -0.650 51.463 52.037 0.126 0.000 0.724 120 A CB 1.419 20.453 19.000 0.057 0.000 1.248 120 A HN 0.809 nan 8.150 nan 0.000 0.424 121 L N 3.367 124.344 121.223 -0.411 0.000 2.272 121 L HA 0.700 5.033 4.340 -0.011 0.000 0.289 121 L C -1.192 175.506 176.870 -0.288 0.000 1.032 121 L CA -0.525 54.030 54.840 -0.475 0.000 0.810 121 L CB 1.309 42.737 42.059 -1.052 0.000 1.205 121 L HN 0.556 nan 8.230 nan 0.000 0.422 122 V N 4.999 124.821 119.914 -0.153 0.000 3.001 122 V HA 0.734 4.847 4.120 -0.011 0.000 0.314 122 V C -0.850 175.199 176.094 -0.076 0.000 1.099 122 V CA -0.754 61.491 62.300 -0.092 0.000 0.989 122 V CB 2.503 34.307 31.823 -0.031 0.000 1.040 122 V HN 0.672 nan 8.190 nan 0.000 0.434 123 R N 2.488 122.953 120.500 -0.058 0.000 2.518 123 R HA 0.642 4.976 4.340 -0.011 0.000 0.287 123 R C -1.026 175.265 176.300 -0.014 0.000 1.135 123 R CA -0.311 55.756 56.100 -0.055 0.000 0.967 123 R CB 1.249 31.498 30.300 -0.084 0.000 1.212 123 R HN 0.863 nan 8.270 nan 0.000 0.422 124 A N 4.766 127.601 122.820 0.025 0.000 2.276 124 A HA 0.427 4.740 4.320 -0.011 0.000 0.300 124 A C 0.793 178.491 177.584 0.190 0.000 1.235 124 A CA -0.419 51.691 52.037 0.122 0.000 0.867 124 A CB 0.482 19.613 19.000 0.219 0.000 1.137 124 A HN 0.824 nan 8.150 nan 0.000 0.527 125 R N 1.919 122.506 120.500 0.145 0.000 2.119 125 R HA 0.104 4.437 4.340 -0.011 0.000 0.222 125 R C 1.050 177.492 176.300 0.238 0.000 1.088 125 R CA 1.183 57.363 56.100 0.134 0.000 0.984 125 R CB 0.264 30.595 30.300 0.052 0.000 0.884 125 R HN 0.838 nan 8.270 nan 0.000 0.447 126 G N -0.550 108.357 108.800 0.178 0.000 2.650 126 G HA2 0.428 4.382 3.960 -0.011 0.000 0.310 126 G HA3 0.428 4.382 3.960 -0.011 0.000 0.310 126 G C -1.701 172.959 174.900 -0.400 0.000 1.270 126 G CA -0.596 44.430 45.100 -0.123 0.000 0.810 126 G HN 0.125 nan 8.290 nan 0.000 0.493 127 F N -0.806 118.687 119.950 -0.762 0.000 2.693 127 F HA 0.728 5.248 4.527 -0.011 0.000 0.309 127 F C -2.094 173.517 175.800 -0.316 0.000 1.129 127 F CA -1.820 55.865 58.000 -0.525 0.000 0.948 127 F CB 1.807 40.414 39.000 -0.656 0.000 1.315 127 F HN 0.428 nan 8.300 nan 0.000 0.447 128 D N 2.439 122.508 120.400 -0.553 0.000 2.347 128 D HA 0.270 4.903 4.640 -0.011 0.000 0.235 128 D C 0.564 176.463 176.300 -0.668 0.000 1.149 128 D CA -0.322 53.361 54.000 -0.527 0.000 0.850 128 D CB 1.542 42.199 40.800 -0.239 0.000 1.061 128 D HN 0.738 nan 8.370 nan 0.000 0.487 129 K N 2.498 122.411 120.400 -0.811 0.000 2.148 129 K HA -0.088 4.225 4.320 -0.011 0.000 0.204 129 K C 0.648 177.141 176.600 -0.179 0.000 1.050 129 K CA 0.684 56.646 56.287 -0.541 0.000 0.942 129 K CB 0.323 32.602 32.500 -0.369 0.000 0.724 129 K HN 0.263 nan 8.250 nan 0.000 0.446 130 D N 1.531 121.834 120.400 -0.161 0.000 2.162 130 D HA -0.025 4.608 4.640 -0.011 0.000 0.203 130 D C 2.082 178.363 176.300 -0.031 0.000 0.967 130 D CA 1.254 55.215 54.000 -0.066 0.000 0.840 130 D CB -0.205 40.554 40.800 -0.068 0.000 0.972 130 D HN 0.268 nan 8.370 nan 0.000 0.482 131 A N 0.936 123.722 122.820 -0.056 0.000 1.940 131 A HA -0.152 4.161 4.320 -0.011 0.000 0.219 131 A C 2.140 179.738 177.584 0.023 0.000 1.176 131 A CA 1.029 53.056 52.037 -0.017 0.000 0.631 131 A CB -0.615 18.365 19.000 -0.033 0.000 0.814 131 A HN 0.223 nan 8.150 nan 0.000 0.446 132 L N -0.111 121.133 121.223 0.035 0.000 2.044 132 L HA -0.052 4.282 4.340 -0.011 0.000 0.205 132 L C 2.537 179.451 176.870 0.073 0.000 1.075 132 L CA 2.495 57.398 54.840 0.105 0.000 0.747 132 L CB -0.752 41.454 42.059 0.245 0.000 0.903 132 L HN 0.294 nan 8.230 nan 0.000 0.435 133 S N -0.393 115.345 115.700 0.062 0.000 2.387 133 S HA -0.266 4.197 4.470 -0.011 0.000 0.230 133 S C 1.874 176.551 174.600 0.129 0.000 1.035 133 S CA 1.624 59.860 58.200 0.060 0.000 1.014 133 S CB -0.379 62.880 63.200 0.097 0.000 0.836 133 S HN 0.525 nan 8.310 nan 0.000 0.466 134 E N 1.037 121.308 120.200 0.118 0.000 2.072 134 E HA 0.004 4.348 4.350 -0.011 0.000 0.190 134 E C 2.173 178.836 176.600 0.104 0.000 0.982 134 E CA 1.188 57.667 56.400 0.130 0.000 0.803 134 E CB -0.839 28.901 29.700 0.067 0.000 0.755 134 E HN 0.417 nan 8.360 nan 0.000 0.453 135 G N 0.493 109.334 108.800 0.069 0.000 2.422 135 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.218 135 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.218 135 G C 1.531 176.453 174.900 0.038 0.000 1.146 135 G CA 0.800 45.933 45.100 0.055 0.000 0.769 135 G HN 0.255 nan 8.290 nan 0.000 0.547 136 L N -0.846 120.383 121.223 0.010 0.000 2.072 136 L HA 0.006 4.339 4.340 -0.011 0.000 0.205 136 L C 2.626 179.460 176.870 -0.059 0.000 1.079 136 L CA 1.053 55.860 54.840 -0.054 0.000 0.752 136 L CB -0.566 41.428 42.059 -0.109 0.000 0.906 136 L HN 0.253 nan 8.230 nan 0.000 0.436 137 H N 0.114 119.185 119.070 0.001 0.000 2.352 137 H HA -0.152 4.397 4.556 -0.011 0.000 0.299 137 H C 2.159 177.483 175.328 -0.007 0.000 1.097 137 H CA 1.366 57.411 56.048 -0.004 0.000 1.311 137 H CB 0.159 29.921 29.762 -0.000 0.000 1.377 137 H HN 0.161 nan 8.280 nan 0.000 0.504 138 K N 0.477 120.948 120.400 0.118 0.000 2.280 138 K HA -0.114 4.199 4.320 -0.011 0.000 0.202 138 K C 1.453 178.072 176.600 0.032 0.000 1.047 138 K CA 1.356 57.680 56.287 0.062 0.000 0.942 138 K CB 0.046 32.574 32.500 0.047 0.000 0.739 138 K HN 0.510 nan 8.250 nan 0.000 0.457 139 M N -1.812 117.798 119.600 0.017 0.000 2.475 139 M HA 0.276 4.749 4.480 -0.011 0.000 0.261 139 M C -0.396 175.890 176.300 -0.024 0.000 1.177 139 M CA 0.049 55.343 55.300 -0.009 0.000 0.979 139 M CB 0.723 33.308 32.600 -0.024 0.000 1.482 139 M HN -0.142 nan 8.290 nan 0.000 0.484 140 S N 0.043 115.741 115.700 -0.003 0.000 3.533 140 S HA -0.032 4.431 4.470 -0.011 0.000 0.287 140 S C -0.320 174.265 174.600 -0.025 0.000 1.241 140 S CA -0.114 58.084 58.200 -0.003 0.000 0.858 140 S CB -1.780 61.412 63.200 -0.013 0.000 1.033 140 S HN 0.518 nan 8.310 nan 0.000 0.619 141 L N 2.808 124.005 121.223 -0.042 0.000 2.290 141 L HA 0.445 4.778 4.340 -0.011 0.000 0.284 141 L C 0.830 177.689 176.870 -0.018 0.000 1.078 141 L CA -0.135 54.662 54.840 -0.073 0.000 0.815 141 L CB 0.068 42.042 42.059 -0.142 0.000 1.162 141 L HN 0.160 nan 8.230 nan 0.000 0.435 142 D N 2.145 122.546 120.400 0.002 0.000 2.770 142 D HA -0.181 4.452 4.640 -0.011 0.000 0.211 142 D C 1.273 177.594 176.300 0.035 0.000 1.177 142 D CA 0.469 54.490 54.000 0.035 0.000 0.839 142 D CB 0.658 41.467 40.800 0.015 0.000 1.210 142 D HN 0.454 nan 8.370 nan 0.000 0.530 143 N N 1.396 120.172 118.700 0.127 0.000 2.084 143 N HA -0.184 4.549 4.740 -0.011 0.000 0.190 143 N C 1.596 177.140 175.510 0.057 0.000 1.030 143 N CA 0.778 53.928 53.050 0.166 0.000 0.849 143 N CB -0.146 38.446 38.487 0.175 0.000 1.012 143 N HN 0.516 nan 8.380 nan 0.000 0.423 144 Q N 0.989 120.816 119.800 0.045 0.000 1.985 144 Q HA -0.152 4.181 4.340 -0.011 0.000 0.207 144 Q C 2.049 178.060 176.000 0.019 0.000 0.996 144 Q CA 1.973 57.797 55.803 0.034 0.000 0.851 144 Q CB -0.283 28.477 28.738 0.037 0.000 0.921 144 Q HN 0.346 nan 8.270 nan 0.000 0.418 145 A N 0.435 123.259 122.820 0.007 0.000 1.915 145 A HA -0.233 4.080 4.320 -0.011 0.000 0.220 145 A C 2.185 179.741 177.584 -0.046 0.000 1.198 145 A CA 2.498 54.528 52.037 -0.013 0.000 0.647 145 A CB -1.308 17.664 19.000 -0.047 0.000 0.825 145 A HN 0.474 nan 8.150 nan 0.000 0.456 146 V N -1.893 117.954 119.914 -0.110 0.000 2.453 146 V HA -0.116 3.997 4.120 -0.011 0.000 0.247 146 V C 2.167 178.232 176.094 -0.050 0.000 1.048 146 V CA 2.764 64.976 62.300 -0.148 0.000 1.049 146 V CB -0.703 30.888 31.823 -0.387 0.000 0.672 146 V HN 0.421 nan 8.190 nan 0.000 0.457 147 S N 0.606 116.297 115.700 -0.016 0.000 2.359 147 S HA -0.098 4.365 4.470 -0.011 0.000 0.224 147 S C 1.764 176.387 174.600 0.039 0.000 1.035 147 S CA 2.298 60.514 58.200 0.027 0.000 1.018 147 S CB -0.485 62.738 63.200 0.039 0.000 0.876 147 S HN 0.690 nan 8.310 nan 0.000 0.448 148 I N 1.033 121.625 120.570 0.037 0.000 2.252 148 I HA -0.152 4.011 4.170 -0.011 0.000 0.245 148 I C 1.990 178.143 176.117 0.059 0.000 1.102 148 I CA 0.946 62.277 61.300 0.052 0.000 1.385 148 I CB -0.341 37.696 38.000 0.062 0.000 1.064 148 I HN 0.211 nan 8.210 nan 0.000 0.414 149 L N -0.256 120.996 121.223 0.048 0.000 2.017 149 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 149 L C 2.550 179.458 176.870 0.063 0.000 1.073 149 L CA 0.988 55.861 54.840 0.055 0.000 0.745 149 L CB -0.676 41.400 42.059 0.029 0.000 0.894 149 L HN 0.054 nan 8.230 nan 0.000 0.432 150 V N 0.062 120.020 119.914 0.075 0.000 2.427 150 V HA -0.248 3.865 4.120 -0.011 0.000 0.248 150 V C 2.720 178.906 176.094 0.153 0.000 1.051 150 V CA 1.691 64.076 62.300 0.142 0.000 1.048 150 V CB -0.801 31.111 31.823 0.149 0.000 0.666 150 V HN 0.472 nan 8.190 nan 0.000 0.456 151 A N -0.477 122.407 122.820 0.107 0.000 1.969 151 A HA -0.159 4.154 4.320 -0.011 0.000 0.218 151 A C 2.250 179.884 177.584 0.084 0.000 1.169 151 A CA 1.342 53.440 52.037 0.101 0.000 0.635 151 A CB -0.307 18.738 19.000 0.076 0.000 0.810 151 A HN 0.396 nan 8.150 nan 0.000 0.445 152 K N -0.168 120.271 120.400 0.064 0.000 2.103 152 K HA -0.010 4.303 4.320 -0.011 0.000 0.204 152 K C 1.936 178.548 176.600 0.021 0.000 1.052 152 K CA 1.230 57.544 56.287 0.044 0.000 0.945 152 K CB -0.850 31.676 32.500 0.044 0.000 0.722 152 K HN 0.377 nan 8.250 nan 0.000 0.443 153 V N 1.752 121.658 119.914 -0.013 0.000 2.427 153 V HA -0.192 3.921 4.120 -0.011 0.000 0.248 153 V C 2.477 178.533 176.094 -0.063 0.000 1.051 153 V CA 1.647 63.873 62.300 -0.125 0.000 1.048 153 V CB -0.413 31.181 31.823 -0.383 0.000 0.666 153 V HN 0.399 nan 8.190 nan 0.000 0.456 154 E N 0.460 120.695 120.200 0.059 0.000 2.058 154 E HA -0.277 4.067 4.350 -0.011 0.000 0.194 154 E C 2.208 178.914 176.600 0.176 0.000 0.997 154 E CA 1.768 58.305 56.400 0.228 0.000 0.801 154 E CB -0.072 29.782 29.700 0.256 0.000 0.746 154 E HN 0.719 nan 8.360 nan 0.000 0.450 155 E N 0.251 120.516 120.200 0.107 0.000 2.085 155 E HA -0.206 4.138 4.350 -0.011 0.000 0.194 155 E C 2.268 178.907 176.600 0.064 0.000 0.994 155 E CA 1.258 57.705 56.400 0.078 0.000 0.801 155 E CB -0.170 29.558 29.700 0.048 0.000 0.743 155 E HN 0.378 nan 8.360 nan 0.000 0.453 156 I N 0.055 120.646 120.570 0.034 0.000 2.226 156 I HA -0.263 3.901 4.170 -0.011 0.000 0.245 156 I C 1.955 178.019 176.117 -0.088 0.000 1.100 156 I CA 1.156 62.424 61.300 -0.054 0.000 1.374 156 I CB -0.139 37.777 38.000 -0.141 0.000 1.057 156 I HN 0.039 nan 8.210 nan 0.000 0.413 157 F N 0.871 120.800 119.950 -0.035 0.000 2.234 157 F HA -0.072 4.449 4.527 -0.011 0.000 0.296 157 F C 2.417 178.237 175.800 0.034 0.000 1.089 157 F CA 1.100 59.101 58.000 0.001 0.000 1.343 157 F CB -0.250 38.773 39.000 0.039 0.000 1.040 157 F HN -0.151 nan 8.300 nan 0.000 0.498 158 K N -0.076 120.448 120.400 0.206 0.000 2.148 158 K HA -0.150 4.164 4.320 -0.011 0.000 0.204 158 K C 1.291 177.948 176.600 0.096 0.000 1.050 158 K CA 1.205 57.573 56.287 0.135 0.000 0.942 158 K CB -0.430 32.139 32.500 0.115 0.000 0.724 158 K HN 0.265 nan 8.250 nan 0.000 0.446 159 D N 1.205 121.653 120.400 0.080 0.000 2.351 159 D HA -0.033 4.600 4.640 -0.011 0.000 0.216 159 D C 0.456 176.839 176.300 0.138 0.000 0.968 159 D CA 0.601 54.649 54.000 0.080 0.000 0.899 159 D CB 0.285 41.115 40.800 0.051 0.000 0.907 159 D HN 0.066 nan 8.370 nan 0.000 0.514 160 S N 0.000 115.762 115.700 0.103 0.000 2.498 160 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 160 S CA 0.000 58.242 58.200 0.071 0.000 1.107 160 S CB 0.000 63.105 63.200 -0.159 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517