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 3ngj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKATLAKYI DHTLLKADAT EEQIRKLCSE AAEYKFASVC VNPTWVPLCA DATA SEQUENCE ELLKGTGVKV CTVIGFPLGA TPSEVKAYET KVAVEQGAEE VDMVINIGMV DATA SEQUENCE KAKKYDDVEK DVKAVVDASG KALTKVIIEC CYLTNEEKVE VCKRCVAAGA DATA SEQUENCE EYVKTSTGFG THGATPEDVK LMKDTVGDKA LVKAAGGIRT FDDAMKMINN DATA SEQUENCE GASRIGASAG IAILNGIH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 D N 3.300 123.750 120.400 0.082 0.000 2.440 2 D HA 0.464 5.107 4.640 0.005 0.000 0.258 2 D C 0.183 176.535 176.300 0.087 0.000 1.092 2 D CA -0.443 53.594 54.000 0.062 0.000 1.016 2 D CB 1.115 41.943 40.800 0.047 0.000 1.141 2 D HN 0.711 nan 8.370 nan 0.000 0.552 3 K N -0.231 120.210 120.400 0.069 0.000 2.057 3 K HA -0.071 4.252 4.320 0.005 0.000 0.207 3 K C 1.927 178.594 176.600 0.111 0.000 1.049 3 K CA 1.423 57.765 56.287 0.092 0.000 0.931 3 K CB -0.279 32.265 32.500 0.073 0.000 0.714 3 K HN 0.526 nan 8.250 nan 0.000 0.440 4 A N 0.846 123.716 122.820 0.082 0.000 1.902 4 A HA -0.140 4.183 4.320 0.005 0.000 0.217 4 A C 2.195 179.847 177.584 0.112 0.000 1.181 4 A CA 1.941 54.024 52.037 0.076 0.000 0.623 4 A CB -0.811 18.215 19.000 0.044 0.000 0.818 4 A HN 0.239 nan 8.150 nan 0.000 0.443 5 T N 0.032 114.664 114.554 0.130 0.000 2.737 5 T HA -0.098 4.255 4.350 0.005 0.000 0.265 5 T C 1.836 176.717 174.700 0.302 0.000 1.038 5 T CA 1.400 63.606 62.100 0.178 0.000 1.144 5 T CB -0.364 68.609 68.868 0.174 0.000 0.866 5 T HN 0.276 nan 8.240 nan 0.000 0.434 6 L N 1.717 123.108 121.223 0.280 0.000 2.042 6 L HA 0.049 4.391 4.340 0.005 0.000 0.210 6 L C 2.594 179.680 176.870 0.360 0.000 1.076 6 L CA 1.809 56.838 54.840 0.314 0.000 0.749 6 L CB -1.145 41.048 42.059 0.222 0.000 0.893 6 L HN 0.240 nan 8.230 nan 0.000 0.432 7 A N -1.096 121.907 122.820 0.305 0.000 1.940 7 A HA -0.181 4.141 4.320 0.005 0.000 0.219 7 A C 2.082 179.878 177.584 0.355 0.000 1.176 7 A CA 1.487 53.754 52.037 0.384 0.000 0.631 7 A CB -0.482 18.660 19.000 0.236 0.000 0.814 7 A HN 0.346 nan 8.150 nan 0.000 0.446 8 K N -1.060 119.484 120.400 0.240 0.000 2.525 8 K HA 0.030 4.353 4.320 0.005 0.000 0.192 8 K C 0.852 177.489 176.600 0.060 0.000 1.029 8 K CA 0.526 56.891 56.287 0.130 0.000 1.029 8 K CB -0.414 32.112 32.500 0.042 0.000 0.814 8 K HN 0.751 nan 8.250 nan 0.000 0.503 9 Y N 0.012 120.373 120.300 0.101 0.000 2.519 9 Y HA 0.113 4.667 4.550 0.006 0.000 0.287 9 Y C 0.937 176.858 175.900 0.035 0.000 1.128 9 Y CA 0.092 58.234 58.100 0.069 0.000 1.282 9 Y CB 0.281 38.774 38.460 0.054 0.000 1.027 9 Y HN -0.130 nan 8.280 nan 0.000 0.551 10 I N 1.093 121.770 120.570 0.179 0.000 2.331 10 I HA 0.082 4.255 4.170 0.005 0.000 0.292 10 I C -0.812 175.278 176.117 -0.045 0.000 0.998 10 I CA -0.479 60.818 61.300 -0.005 0.000 1.267 10 I CB 0.824 38.690 38.000 -0.223 0.000 1.386 10 I HN -0.086 nan 8.210 nan 0.000 0.476 11 D N 4.925 125.287 120.400 -0.064 0.000 2.380 11 D HA 0.122 4.764 4.640 0.005 0.000 0.230 11 D C -0.192 176.065 176.300 -0.072 0.000 1.154 11 D CA -0.193 53.777 54.000 -0.049 0.000 0.859 11 D CB 0.451 41.217 40.800 -0.058 0.000 1.045 11 D HN 0.318 nan 8.370 nan 0.000 0.495 12 H N 1.455 120.408 119.070 -0.195 0.000 2.944 12 H HA 0.268 4.827 4.556 0.005 0.000 0.278 12 H C -0.581 174.683 175.328 -0.106 0.000 1.083 12 H CA 0.140 56.049 56.048 -0.231 0.000 1.479 12 H CB 0.174 29.859 29.762 -0.130 0.000 1.486 12 H HN 0.035 nan 8.280 nan 0.000 0.493 13 T N 6.396 120.814 114.554 -0.226 0.000 2.829 13 T HA 0.433 4.786 4.350 0.005 0.000 0.280 13 T C -0.975 173.613 174.700 -0.187 0.000 0.999 13 T CA -0.737 61.267 62.100 -0.160 0.000 0.983 13 T CB 1.057 69.872 68.868 -0.089 0.000 0.968 13 T HN 0.432 nan 8.240 nan 0.000 0.446 14 L N 4.251 125.394 121.223 -0.134 0.000 2.491 14 L HA 0.530 4.873 4.340 0.005 0.000 0.267 14 L C -0.852 176.018 176.870 -0.001 0.000 0.971 14 L CA -0.151 54.635 54.840 -0.090 0.000 0.857 14 L CB 1.036 43.008 42.059 -0.146 0.000 1.226 14 L HN 0.717 nan 8.230 nan 0.000 0.408 15 L N 3.910 125.189 121.223 0.093 0.000 3.086 15 L HA 0.334 4.677 4.340 0.005 0.000 0.274 15 L C 0.391 177.482 176.870 0.368 0.000 1.184 15 L CA -0.484 54.489 54.840 0.222 0.000 1.002 15 L CB 0.155 42.397 42.059 0.305 0.000 1.383 15 L HN 0.459 nan 8.230 nan 0.000 0.582 16 K N 1.214 121.767 120.400 0.255 0.000 2.485 16 K HA 0.079 4.402 4.320 0.005 0.000 0.277 16 K C 1.214 177.959 176.600 0.243 0.000 0.990 16 K CA 0.481 56.922 56.287 0.256 0.000 0.994 16 K CB 1.179 33.751 32.500 0.121 0.000 0.906 16 K HN 0.063 nan 8.250 nan 0.000 0.488 17 A N 2.728 125.693 122.820 0.242 0.000 1.978 17 A HA -0.176 4.147 4.320 0.005 0.000 0.220 17 A C 1.060 178.738 177.584 0.157 0.000 1.170 17 A CA 1.942 54.087 52.037 0.179 0.000 0.636 17 A CB -0.253 18.834 19.000 0.144 0.000 0.810 17 A HN 0.781 nan 8.150 nan 0.000 0.448 18 D N -0.369 120.115 120.400 0.140 0.000 2.427 18 D HA 0.409 5.052 4.640 0.005 0.000 0.224 18 D C 0.425 176.796 176.300 0.119 0.000 1.157 18 D CA 0.294 54.365 54.000 0.119 0.000 0.828 18 D CB -0.680 40.171 40.800 0.086 0.000 0.974 18 D HN 0.337 nan 8.370 nan 0.000 0.498 19 A N 0.933 123.839 122.820 0.143 0.000 2.511 19 A HA 0.441 4.764 4.320 0.005 0.000 0.242 19 A C 0.896 178.547 177.584 0.112 0.000 1.069 19 A CA 0.058 52.147 52.037 0.087 0.000 0.763 19 A CB -0.034 19.002 19.000 0.061 0.000 1.001 19 A HN 0.383 nan 8.150 nan 0.000 0.498 20 T N -0.623 113.924 114.554 -0.012 0.000 2.944 20 T HA 0.377 4.730 4.350 0.005 0.000 0.284 20 T C 0.912 175.449 174.700 -0.272 0.000 1.010 20 T CA 0.083 62.178 62.100 -0.008 0.000 1.025 20 T CB 1.325 70.191 68.868 -0.003 0.000 1.079 20 T HN 0.737 nan 8.240 nan 0.000 0.516 21 E N 0.402 120.487 120.200 -0.192 0.000 2.085 21 E HA -0.243 4.110 4.350 0.005 0.000 0.194 21 E C 1.612 178.045 176.600 -0.277 0.000 0.994 21 E CA 1.652 57.821 56.400 -0.385 0.000 0.801 21 E CB -0.076 29.645 29.700 0.035 0.000 0.743 21 E HN 0.797 nan 8.360 nan 0.000 0.453 22 E N 0.559 120.676 120.200 -0.138 0.000 2.077 22 E HA -0.213 4.139 4.350 0.005 0.000 0.193 22 E C 2.163 178.686 176.600 -0.129 0.000 0.989 22 E CA 1.528 57.869 56.400 -0.098 0.000 0.800 22 E CB -0.114 29.558 29.700 -0.047 0.000 0.746 22 E HN 0.348 nan 8.360 nan 0.000 0.452 23 Q N -0.136 119.570 119.800 -0.157 0.000 2.084 23 Q HA -0.140 4.203 4.340 0.005 0.000 0.202 23 Q C 2.071 177.933 176.000 -0.230 0.000 0.978 23 Q CA 0.977 56.682 55.803 -0.163 0.000 0.844 23 Q CB -0.065 28.584 28.738 -0.148 0.000 0.898 23 Q HN 0.284 nan 8.270 nan 0.000 0.426 24 I N 0.553 120.885 120.570 -0.397 0.000 2.252 24 I HA -0.232 3.941 4.170 0.005 0.000 0.245 24 I C 2.170 178.139 176.117 -0.246 0.000 1.102 24 I CA 1.416 62.447 61.300 -0.449 0.000 1.385 24 I CB -0.771 36.677 38.000 -0.920 0.000 1.064 24 I HN 0.233 nan 8.210 nan 0.000 0.414 25 R N 0.750 121.128 120.500 -0.203 0.000 2.096 25 R HA -0.214 4.129 4.340 0.005 0.000 0.235 25 R C 2.263 178.536 176.300 -0.045 0.000 1.127 25 R CA 1.404 57.447 56.100 -0.094 0.000 0.968 25 R CB -0.259 29.999 30.300 -0.070 0.000 0.861 25 R HN 0.134 nan 8.270 nan 0.000 0.440 26 K N 1.091 121.463 120.400 -0.048 0.000 2.097 26 K HA -0.110 4.213 4.320 0.005 0.000 0.205 26 K C 1.840 178.475 176.600 0.059 0.000 1.050 26 K CA 0.952 57.243 56.287 0.008 0.000 0.938 26 K CB -0.377 32.123 32.500 0.001 0.000 0.718 26 K HN 0.029 nan 8.250 nan 0.000 0.442 27 L N 0.338 121.565 121.223 0.006 0.000 2.012 27 L HA -0.231 4.112 4.340 0.005 0.000 0.210 27 L C 2.018 178.991 176.870 0.172 0.000 1.073 27 L CA 1.826 56.692 54.840 0.043 0.000 0.748 27 L CB -0.663 41.318 42.059 -0.129 0.000 0.891 27 L HN 0.321 nan 8.230 nan 0.000 0.431 28 C N -1.887 117.458 119.300 0.076 0.000 2.446 28 C HA -0.120 4.343 4.460 0.005 0.000 0.277 28 C C 3.166 178.215 174.990 0.098 0.000 1.275 28 C CA 1.070 60.141 59.018 0.089 0.000 1.727 28 C CB -0.879 26.883 27.740 0.037 0.000 2.010 28 C HN 0.712 nan 8.230 nan 0.000 0.486 29 S N 0.396 116.141 115.700 0.075 0.000 2.359 29 S HA -0.211 4.262 4.470 0.005 0.000 0.224 29 S C 1.778 176.430 174.600 0.088 0.000 1.035 29 S CA 1.836 60.072 58.200 0.059 0.000 1.018 29 S CB -0.294 62.933 63.200 0.044 0.000 0.876 29 S HN 0.691 nan 8.310 nan 0.000 0.448 30 E N 0.626 120.930 120.200 0.175 0.000 2.051 30 E HA -0.112 4.241 4.350 0.005 0.000 0.192 30 E C 2.428 179.134 176.600 0.177 0.000 0.991 30 E CA 1.079 57.630 56.400 0.252 0.000 0.799 30 E CB -0.347 29.577 29.700 0.373 0.000 0.748 30 E HN 0.615 nan 8.360 nan 0.000 0.449 31 A N 1.443 124.420 122.820 0.261 0.000 1.908 31 A HA -0.161 4.162 4.320 0.005 0.000 0.218 31 A C 2.377 179.976 177.584 0.026 0.000 1.181 31 A CA 1.831 54.012 52.037 0.239 0.000 0.627 31 A CB -0.648 18.572 19.000 0.366 0.000 0.818 31 A HN 0.305 nan 8.150 nan 0.000 0.445 32 A N -0.558 122.278 122.820 0.026 0.000 1.930 32 A HA -0.135 4.188 4.320 0.005 0.000 0.217 32 A C 2.037 179.557 177.584 -0.107 0.000 1.175 32 A CA 1.719 53.740 52.037 -0.028 0.000 0.627 32 A CB -0.472 18.523 19.000 -0.009 0.000 0.815 32 A HN 0.682 nan 8.150 nan 0.000 0.443 33 E N -1.449 118.663 120.200 -0.147 0.000 2.072 33 E HA -0.187 4.165 4.350 0.005 0.000 0.191 33 E C 1.339 177.653 176.600 -0.476 0.000 0.985 33 E CA 1.246 57.465 56.400 -0.301 0.000 0.801 33 E CB -0.198 29.293 29.700 -0.349 0.000 0.750 33 E HN 0.734 nan 8.360 nan 0.000 0.452 34 Y N 0.342 120.386 120.300 -0.426 0.000 2.466 34 Y HA 0.211 4.764 4.550 0.005 0.000 0.272 34 Y C 0.141 175.685 175.900 -0.593 0.000 1.169 34 Y CA 0.320 58.038 58.100 -0.636 0.000 1.285 34 Y CB 0.435 38.197 38.460 -1.162 0.000 1.078 34 Y HN -0.113 nan 8.280 nan 0.000 0.523 35 K N 0.113 120.337 120.400 -0.293 0.000 3.150 35 K HA -0.203 4.120 4.320 0.005 0.000 0.267 35 K C -0.862 175.716 176.600 -0.036 0.000 1.028 35 K CA 0.043 56.253 56.287 -0.128 0.000 0.753 35 K CB -2.036 30.416 32.500 -0.079 0.000 1.288 35 K HN 0.130 nan 8.250 nan 0.000 0.473 36 F N 0.286 120.267 119.950 0.051 0.000 2.440 36 F HA 0.150 4.679 4.527 0.004 0.000 0.323 36 F C 2.078 177.901 175.800 0.037 0.000 1.192 36 F CA 0.131 58.154 58.000 0.039 0.000 1.252 36 F CB 0.147 39.153 39.000 0.010 0.000 1.214 36 F HN 0.203 nan 8.300 nan 0.000 0.578 37 A N 0.828 123.799 122.820 0.252 0.000 1.877 37 A HA 0.043 4.366 4.320 0.005 0.000 0.216 37 A C 0.630 178.275 177.584 0.102 0.000 1.186 37 A CA 1.812 53.923 52.037 0.124 0.000 0.620 37 A CB -0.455 18.587 19.000 0.069 0.000 0.822 37 A HN 0.575 nan 8.150 nan 0.000 0.443 38 S N -3.001 112.771 115.700 0.120 0.000 2.615 38 S HA 0.521 4.994 4.470 0.005 0.000 0.269 38 S C -0.736 173.938 174.600 0.123 0.000 1.161 38 S CA -0.163 58.088 58.200 0.085 0.000 0.817 38 S CB 1.599 64.811 63.200 0.019 0.000 1.131 38 S HN 1.007 nan 8.310 nan 0.000 0.467 39 V N -1.852 118.117 119.914 0.091 0.000 2.630 39 V HA 0.829 4.952 4.120 0.005 0.000 0.305 39 V C -0.613 175.485 176.094 0.007 0.000 1.046 39 V CA -0.596 61.745 62.300 0.069 0.000 0.934 39 V CB 0.951 32.812 31.823 0.064 0.000 1.003 39 V HN 0.965 nan 8.190 nan 0.000 0.451 40 C N 4.549 123.830 119.300 -0.031 0.000 2.322 40 C HA 0.856 5.319 4.460 0.005 0.000 0.324 40 C C 0.028 174.977 174.990 -0.069 0.000 1.249 40 C CA -0.113 58.867 59.018 -0.063 0.000 1.453 40 C CB 0.265 27.953 27.740 -0.086 0.000 2.145 40 C HN 1.123 nan 8.230 nan 0.000 0.466 41 V N 2.660 122.546 119.914 -0.047 0.000 3.130 41 V HA 0.673 4.796 4.120 0.005 0.000 0.310 41 V C -0.564 175.537 176.094 0.011 0.000 1.158 41 V CA -0.765 61.543 62.300 0.013 0.000 1.029 41 V CB 1.617 33.493 31.823 0.088 0.000 1.057 41 V HN 0.712 nan 8.190 nan 0.000 0.436 42 N N 2.149 120.903 118.700 0.090 0.000 2.415 42 N HA 0.274 5.017 4.740 0.005 0.000 0.248 42 N C -1.911 173.617 175.510 0.030 0.000 1.271 42 N CA -1.118 51.952 53.050 0.035 0.000 0.913 42 N CB 1.160 39.697 38.487 0.084 0.000 1.129 42 N HN 0.525 nan 8.380 nan 0.000 0.444 43 P HA -0.104 nan 4.420 nan 0.000 0.219 43 P C 1.326 178.573 177.300 -0.089 0.000 1.146 43 P CA 1.245 64.319 63.100 -0.045 0.000 0.808 43 P CB 0.139 31.811 31.700 -0.046 0.000 0.779 44 T N -2.581 111.858 114.554 -0.191 0.000 2.849 44 T HA -0.151 4.202 4.350 0.005 0.000 0.270 44 T C 0.879 175.308 174.700 -0.452 0.000 1.066 44 T CA 1.136 63.004 62.100 -0.386 0.000 1.130 44 T CB -0.666 67.855 68.868 -0.578 0.000 0.864 44 T HN 0.211 nan 8.240 nan 0.000 0.481 45 W N 0.128 121.418 121.300 -0.016 0.000 3.316 45 W HA 0.325 4.988 4.660 0.005 0.000 0.327 45 W C 1.850 178.359 176.519 -0.017 0.000 1.232 45 W CA -0.707 56.630 57.345 -0.014 0.000 1.805 45 W CB 0.073 29.524 29.460 -0.015 0.000 1.090 45 W HN -0.006 nan 8.180 nan 0.000 0.654 46 V N 2.052 122.042 119.914 0.127 0.000 2.295 46 V HA -0.249 3.874 4.120 0.005 0.000 0.246 46 V C -0.310 175.829 176.094 0.075 0.000 1.049 46 V CA 1.917 64.264 62.300 0.079 0.000 1.024 46 V CB -1.747 30.089 31.823 0.022 0.000 0.648 46 V HN -0.039 nan 8.190 nan 0.000 0.447 47 P HA -0.149 nan 4.420 nan 0.000 0.215 47 P C 1.904 179.253 177.300 0.080 0.000 1.153 47 P CA 1.218 64.347 63.100 0.049 0.000 0.853 47 P CB -0.092 31.624 31.700 0.026 0.000 0.788 48 L N -0.532 120.774 121.223 0.139 0.000 2.017 48 L HA -0.140 4.203 4.340 0.005 0.000 0.208 48 L C 2.138 179.072 176.870 0.107 0.000 1.073 48 L CA 1.967 56.897 54.840 0.151 0.000 0.745 48 L CB -1.331 40.888 42.059 0.266 0.000 0.894 48 L HN -0.026 nan 8.230 nan 0.000 0.432 49 C N -0.453 118.916 119.300 0.115 0.000 2.440 49 C HA 0.006 4.469 4.460 0.005 0.000 0.278 49 C C 2.993 178.016 174.990 0.055 0.000 1.295 49 C CA 0.466 59.529 59.018 0.074 0.000 1.738 49 C CB -1.558 26.227 27.740 0.076 0.000 1.987 49 C HN 0.715 nan 8.230 nan 0.000 0.492 50 A N 0.448 123.300 122.820 0.053 0.000 1.902 50 A HA -0.251 4.072 4.320 0.005 0.000 0.217 50 A C 2.128 179.731 177.584 0.032 0.000 1.181 50 A CA 2.031 54.090 52.037 0.036 0.000 0.623 50 A CB -0.635 18.383 19.000 0.029 0.000 0.818 50 A HN 0.723 nan 8.150 nan 0.000 0.443 51 E N -0.189 120.034 120.200 0.037 0.000 2.047 51 E HA -0.129 4.224 4.350 0.005 0.000 0.191 51 E C 1.936 178.554 176.600 0.029 0.000 0.987 51 E CA 1.001 57.420 56.400 0.031 0.000 0.799 51 E CB -0.208 29.514 29.700 0.035 0.000 0.752 51 E HN 0.610 nan 8.360 nan 0.000 0.449 52 L N 0.459 121.702 121.223 0.033 0.000 2.131 52 L HA -0.139 4.203 4.340 0.005 0.000 0.210 52 L C 2.175 179.060 176.870 0.025 0.000 1.092 52 L CA 0.775 55.632 54.840 0.027 0.000 0.759 52 L CB -0.102 41.974 42.059 0.028 0.000 0.903 52 L HN 0.249 nan 8.230 nan 0.000 0.435 53 L N -0.226 121.014 121.223 0.029 0.000 2.607 53 L HA 0.089 4.432 4.340 0.005 0.000 0.228 53 L C 1.214 178.097 176.870 0.021 0.000 1.123 53 L CA -0.414 54.443 54.840 0.028 0.000 0.890 53 L CB -0.479 41.603 42.059 0.038 0.000 1.103 53 L HN 0.033 nan 8.230 nan 0.000 0.468 54 K N 0.938 121.349 120.400 0.018 0.000 2.472 54 K HA 0.344 4.667 4.320 0.005 0.000 0.280 54 K C 1.295 177.901 176.600 0.010 0.000 1.028 54 K CA 0.538 56.834 56.287 0.014 0.000 1.045 54 K CB -0.617 31.891 32.500 0.013 0.000 0.902 54 K HN 0.468 nan 8.250 nan 0.000 0.478 55 G N 1.162 109.967 108.800 0.008 0.000 2.179 55 G HA2 -0.305 3.657 3.960 0.005 0.000 0.260 55 G HA3 -0.305 3.657 3.960 0.005 0.000 0.260 55 G C 1.184 176.086 174.900 0.002 0.000 0.977 55 G CA 1.666 46.769 45.100 0.004 0.000 0.641 55 G HN 1.921 nan 8.290 nan 0.000 0.533 56 T N -2.398 112.159 114.554 0.006 0.000 3.065 56 T HA 0.431 4.783 4.350 0.005 0.000 0.252 56 T C 2.492 177.195 174.700 0.005 0.000 1.099 56 T CA 1.662 63.763 62.100 0.002 0.000 1.063 56 T CB 0.301 69.173 68.868 0.008 0.000 0.948 56 T HN 2.179 nan 8.240 nan 0.000 0.506 57 G N 0.806 109.612 108.800 0.010 0.000 2.179 57 G HA2 -0.241 3.722 3.960 0.005 0.000 0.260 57 G HA3 -0.241 3.722 3.960 0.005 0.000 0.260 57 G C 0.074 174.990 174.900 0.027 0.000 0.977 57 G CA 0.086 45.194 45.100 0.014 0.000 0.641 57 G HN 0.737 nan 8.290 nan 0.000 0.533 58 V N 2.165 122.100 119.914 0.035 0.000 2.432 58 V HA 0.394 4.517 4.120 0.005 0.000 0.275 58 V C 0.764 176.886 176.094 0.047 0.000 1.043 58 V CA -0.586 61.748 62.300 0.056 0.000 0.925 58 V CB 1.475 33.344 31.823 0.076 0.000 0.985 58 V HN 0.297 nan 8.190 nan 0.000 0.466 59 K N 3.077 123.503 120.400 0.044 0.000 2.154 59 K HA 0.525 4.848 4.320 0.005 0.000 0.264 59 K C -0.754 175.863 176.600 0.029 0.000 1.008 59 K CA -0.623 55.681 56.287 0.028 0.000 0.937 59 K CB 1.765 34.275 32.500 0.016 0.000 1.002 59 K HN 0.403 nan 8.250 nan 0.000 0.469 60 V N 2.365 122.291 119.914 0.020 0.000 2.364 60 V HA 0.078 4.201 4.120 0.005 0.000 0.272 60 V C 0.003 176.097 176.094 -0.001 0.000 1.036 60 V CA -0.758 61.553 62.300 0.018 0.000 0.880 60 V CB 0.793 32.630 31.823 0.022 0.000 0.991 60 V HN 0.849 nan 8.190 nan 0.000 0.460 61 C N 5.118 124.411 119.300 -0.013 0.000 2.382 61 C HA 0.861 5.323 4.460 0.005 0.000 0.327 61 C C 0.296 175.256 174.990 -0.050 0.000 1.250 61 C CA 0.059 59.053 59.018 -0.040 0.000 1.707 61 C CB 1.168 28.872 27.740 -0.060 0.000 2.272 61 C HN 0.975 nan 8.230 nan 0.000 0.506 62 T N 2.679 117.195 114.554 -0.064 0.000 2.831 62 T HA 0.753 5.106 4.350 0.005 0.000 0.287 62 T C -0.860 173.761 174.700 -0.131 0.000 1.070 62 T CA -0.236 61.812 62.100 -0.086 0.000 1.010 62 T CB 1.608 70.446 68.868 -0.051 0.000 1.264 62 T HN 1.512 nan 8.240 nan 0.000 0.532 63 V N 0.863 120.662 119.914 -0.192 0.000 2.628 63 V HA 0.780 4.903 4.120 0.005 0.000 0.306 63 V C -1.078 174.973 176.094 -0.072 0.000 1.045 63 V CA -0.890 61.267 62.300 -0.239 0.000 0.905 63 V CB 1.560 32.918 31.823 -0.774 0.000 0.997 63 V HN 0.689 nan 8.190 nan 0.000 0.436 64 I N 3.186 123.776 120.570 0.034 0.000 2.498 64 I HA 0.670 4.843 4.170 0.005 0.000 0.290 64 I C 1.038 177.227 176.117 0.120 0.000 1.032 64 I CA 0.354 61.693 61.300 0.063 0.000 1.073 64 I CB 0.929 38.954 38.000 0.041 0.000 1.251 64 I HN 1.141 nan 8.210 nan 0.000 0.426 65 G N 5.070 113.930 108.800 0.099 0.000 2.305 65 G HA2 -0.302 3.661 3.960 0.005 0.000 0.287 65 G HA3 -0.302 3.661 3.960 0.005 0.000 0.287 65 G C -0.361 174.601 174.900 0.104 0.000 1.036 65 G CA 0.289 45.439 45.100 0.082 0.000 0.887 65 G HN 0.544 nan 8.290 nan 0.000 0.505 66 F N 0.730 120.645 119.950 -0.058 0.000 2.508 66 F HA 0.702 5.231 4.527 0.004 0.000 0.325 66 F C -1.164 174.532 175.800 -0.174 0.000 1.090 66 F CA -2.171 55.770 58.000 -0.097 0.000 0.945 66 F CB 2.004 40.952 39.000 -0.087 0.000 1.156 66 F HN -0.059 nan 8.300 nan 0.000 0.463 67 P HA 0.157 nan 4.420 nan 0.000 0.267 67 P C 0.763 177.771 177.300 -0.486 0.000 1.289 67 P CA 0.450 62.808 63.100 -1.237 0.000 0.866 67 P CB 0.519 31.298 31.700 -1.536 0.000 1.309 68 L N -1.241 119.826 121.223 -0.259 0.000 2.354 68 L HA 0.265 4.608 4.340 0.005 0.000 0.212 68 L C 1.742 178.571 176.870 -0.069 0.000 1.091 68 L CA 0.845 55.606 54.840 -0.131 0.000 0.828 68 L CB -0.938 41.058 42.059 -0.104 0.000 0.973 68 L HN 0.087 nan 8.230 nan 0.000 0.461 69 G N 0.627 109.397 108.800 -0.049 0.000 2.168 69 G HA2 -0.322 3.640 3.960 0.005 0.000 0.263 69 G HA3 -0.322 3.640 3.960 0.005 0.000 0.263 69 G C 0.551 175.445 174.900 -0.010 0.000 0.977 69 G CA 0.308 45.403 45.100 -0.009 0.000 0.659 69 G HN 0.492 nan 8.290 nan 0.000 0.533 70 A N 0.037 122.843 122.820 -0.024 0.000 3.181 70 A HA 0.729 5.052 4.320 0.005 0.000 0.293 70 A C 0.497 178.068 177.584 -0.021 0.000 1.346 70 A CA 1.131 53.152 52.037 -0.027 0.000 1.018 70 A CB 0.245 19.221 19.000 -0.040 0.000 1.093 70 A HN 1.004 nan 8.150 nan 0.000 0.629 71 T N 0.084 114.632 114.554 -0.010 0.000 2.903 71 T HA 0.593 4.946 4.350 0.005 0.000 0.299 71 T C -3.111 171.589 174.700 -0.000 0.000 1.093 71 T CA -1.598 60.498 62.100 -0.006 0.000 1.002 71 T CB 1.296 70.164 68.868 -0.000 0.000 1.127 71 T HN 0.086 nan 8.240 nan 0.000 0.488 72 P HA 0.182 nan 4.420 nan 0.000 0.267 72 P C 0.602 177.910 177.300 0.013 0.000 1.200 72 P CA 0.026 63.126 63.100 0.001 0.000 0.772 72 P CB 0.409 32.106 31.700 -0.006 0.000 0.855 73 S N 1.593 117.302 115.700 0.014 0.000 2.374 73 S HA -0.250 4.223 4.470 0.005 0.000 0.227 73 S C 1.587 176.208 174.600 0.034 0.000 1.037 73 S CA 1.877 60.091 58.200 0.024 0.000 1.024 73 S CB -0.668 62.544 63.200 0.021 0.000 0.861 73 S HN 0.744 nan 8.310 nan 0.000 0.456 74 E N 1.015 121.232 120.200 0.029 0.000 2.150 74 E HA -0.085 4.268 4.350 0.005 0.000 0.193 74 E C 1.802 178.440 176.600 0.064 0.000 0.985 74 E CA 1.157 57.581 56.400 0.041 0.000 0.814 74 E CB -0.385 29.328 29.700 0.021 0.000 0.752 74 E HN 0.356 nan 8.360 nan 0.000 0.466 75 V N 1.631 121.572 119.914 0.045 0.000 2.379 75 V HA -0.211 3.912 4.120 0.005 0.000 0.245 75 V C 2.320 178.474 176.094 0.099 0.000 1.044 75 V CA 2.040 64.378 62.300 0.063 0.000 1.036 75 V CB -0.486 31.351 31.823 0.023 0.000 0.664 75 V HN 0.227 nan 8.190 nan 0.000 0.453 76 K N 0.528 120.968 120.400 0.067 0.000 2.063 76 K HA -0.191 4.132 4.320 0.005 0.000 0.208 76 K C 2.316 178.956 176.600 0.067 0.000 1.048 76 K CA 1.630 57.955 56.287 0.063 0.000 0.928 76 K CB -0.470 32.059 32.500 0.049 0.000 0.713 76 K HN 0.476 nan 8.250 nan 0.000 0.442 77 A N 0.763 123.627 122.820 0.074 0.000 1.877 77 A HA -0.213 4.110 4.320 0.005 0.000 0.216 77 A C 2.089 179.723 177.584 0.084 0.000 1.186 77 A CA 1.370 53.448 52.037 0.068 0.000 0.620 77 A CB -0.801 18.240 19.000 0.067 0.000 0.822 77 A HN 0.413 nan 8.150 nan 0.000 0.443 78 Y N 0.347 120.648 120.300 0.001 0.000 2.181 78 Y HA -0.197 4.356 4.550 0.005 0.000 0.288 78 Y C 2.384 178.281 175.900 -0.005 0.000 1.146 78 Y CA 2.237 60.335 58.100 -0.003 0.000 1.164 78 Y CB -0.256 38.201 38.460 -0.005 0.000 0.982 78 Y HN 0.512 nan 8.280 nan 0.000 0.515 79 E N -1.026 119.231 120.200 0.095 0.000 2.118 79 E HA -0.207 4.146 4.350 0.005 0.000 0.195 79 E C 1.912 178.476 176.600 -0.059 0.000 0.992 79 E CA 1.869 58.276 56.400 0.012 0.000 0.804 79 E CB -0.086 29.648 29.700 0.056 0.000 0.741 79 E HN 0.483 nan 8.360 nan 0.000 0.458 80 T N 0.260 114.793 114.554 -0.036 0.000 2.737 80 T HA -0.165 4.188 4.350 0.005 0.000 0.265 80 T C 2.172 176.824 174.700 -0.080 0.000 1.038 80 T CA 2.248 64.323 62.100 -0.041 0.000 1.144 80 T CB -0.398 68.464 68.868 -0.010 0.000 0.866 80 T HN 0.312 nan 8.240 nan 0.000 0.434 81 K N 1.205 121.535 120.400 -0.116 0.000 2.032 81 K HA -0.087 4.236 4.320 0.005 0.000 0.209 81 K C 2.491 178.976 176.600 -0.192 0.000 1.048 81 K CA 1.784 57.982 56.287 -0.149 0.000 0.927 81 K CB -1.504 30.889 32.500 -0.178 0.000 0.712 81 K HN 0.314 nan 8.250 nan 0.000 0.441 82 V N 0.858 120.598 119.914 -0.290 0.000 2.295 82 V HA -0.203 3.920 4.120 0.005 0.000 0.246 82 V C 2.933 178.948 176.094 -0.133 0.000 1.049 82 V CA 1.974 64.127 62.300 -0.245 0.000 1.024 82 V CB -0.852 30.793 31.823 -0.297 0.000 0.648 82 V HN 0.706 nan 8.190 nan 0.000 0.447 83 A N -0.208 122.549 122.820 -0.106 0.000 1.877 83 A HA -0.162 4.161 4.320 0.005 0.000 0.216 83 A C 2.378 179.931 177.584 -0.051 0.000 1.186 83 A CA 2.152 54.151 52.037 -0.065 0.000 0.620 83 A CB -0.703 18.267 19.000 -0.050 0.000 0.822 83 A HN 0.344 nan 8.150 nan 0.000 0.443 84 V N 0.017 119.899 119.914 -0.054 0.000 2.427 84 V HA -0.250 3.873 4.120 0.005 0.000 0.248 84 V C 2.348 178.419 176.094 -0.039 0.000 1.051 84 V CA 2.180 64.457 62.300 -0.038 0.000 1.048 84 V CB -0.889 30.913 31.823 -0.034 0.000 0.666 84 V HN 0.627 nan 8.190 nan 0.000 0.456 85 E N -0.124 120.043 120.200 -0.055 0.000 2.118 85 E HA -0.255 4.098 4.350 0.005 0.000 0.195 85 E C 2.153 178.731 176.600 -0.037 0.000 0.992 85 E CA 1.207 57.577 56.400 -0.049 0.000 0.804 85 E CB -0.112 29.546 29.700 -0.069 0.000 0.741 85 E HN 0.670 nan 8.360 nan 0.000 0.458 86 Q N -1.097 118.678 119.800 -0.040 0.000 2.403 86 Q HA 0.071 4.413 4.340 0.005 0.000 0.203 86 Q C 0.817 176.811 176.000 -0.011 0.000 0.932 86 Q CA 0.493 56.280 55.803 -0.026 0.000 0.945 86 Q CB 1.027 29.745 28.738 -0.032 0.000 1.045 86 Q HN 0.392 nan 8.270 nan 0.000 0.511 87 G N 0.209 109.002 108.800 -0.012 0.000 2.183 87 G HA2 -0.178 3.785 3.960 0.005 0.000 0.168 87 G HA3 -0.178 3.785 3.960 0.005 0.000 0.168 87 G C 0.130 175.030 174.900 -0.000 0.000 1.008 87 G CA -0.272 44.827 45.100 -0.002 0.000 0.677 87 G HN 0.430 nan 8.290 nan 0.000 0.498 88 A N 0.148 122.964 122.820 -0.007 0.000 2.488 88 A HA 0.645 4.968 4.320 0.005 0.000 0.249 88 A C 0.951 178.531 177.584 -0.007 0.000 1.083 88 A CA 1.092 53.124 52.037 -0.008 0.000 0.768 88 A CB 0.262 19.252 19.000 -0.017 0.000 1.017 88 A HN 0.460 nan 8.150 nan 0.000 0.496 89 E N 0.863 121.061 120.200 -0.005 0.000 2.431 89 E HA 0.066 4.419 4.350 0.005 0.000 0.200 89 E C -0.301 176.296 176.600 -0.006 0.000 0.995 89 E CA 0.490 56.889 56.400 -0.002 0.000 0.915 89 E CB 0.403 30.105 29.700 0.003 0.000 0.930 89 E HN 0.847 nan 8.360 nan 0.000 0.496 90 E N 0.439 120.629 120.200 -0.017 0.000 2.331 90 E HA 0.376 4.729 4.350 0.005 0.000 0.275 90 E C -1.275 175.305 176.600 -0.033 0.000 0.895 90 E CA -0.832 55.552 56.400 -0.027 0.000 0.753 90 E CB 3.019 32.686 29.700 -0.055 0.000 1.216 90 E HN -0.081 nan 8.360 nan 0.000 0.434 91 V N -1.122 118.777 119.914 -0.026 0.000 2.588 91 V HA 0.592 4.715 4.120 0.005 0.000 0.304 91 V C -1.326 174.756 176.094 -0.019 0.000 1.042 91 V CA -0.911 61.373 62.300 -0.026 0.000 0.877 91 V CB 1.925 33.741 31.823 -0.012 0.000 0.996 91 V HN 0.525 nan 8.190 nan 0.000 0.425 92 D N 6.275 126.658 120.400 -0.030 0.000 2.460 92 D HA 0.553 5.195 4.640 0.005 0.000 0.232 92 D C 0.104 176.433 176.300 0.048 0.000 1.079 92 D CA -0.038 53.961 54.000 -0.002 0.000 0.864 92 D CB 1.601 42.383 40.800 -0.030 0.000 1.048 92 D HN 0.903 nan 8.370 nan 0.000 0.523 93 M N -0.513 119.130 119.600 0.071 0.000 2.409 93 M HA 0.650 5.133 4.480 0.005 0.000 0.329 93 M C -0.709 175.664 176.300 0.121 0.000 1.180 93 M CA -0.865 54.492 55.300 0.094 0.000 1.053 93 M CB 1.339 33.980 32.600 0.069 0.000 1.586 93 M HN -0.150 nan 8.290 nan 0.000 0.461 94 V N 4.028 124.017 119.914 0.126 0.000 2.427 94 V HA 0.392 4.515 4.120 0.005 0.000 0.286 94 V C 0.460 176.592 176.094 0.063 0.000 1.034 94 V CA -0.998 61.358 62.300 0.095 0.000 0.893 94 V CB 1.108 32.966 31.823 0.059 0.000 0.982 94 V HN 0.929 nan 8.190 nan 0.000 0.452 95 I N 1.290 121.896 120.570 0.060 0.000 2.993 95 I HA 0.235 4.407 4.170 0.005 0.000 0.286 95 I C 0.619 176.755 176.117 0.031 0.000 1.215 95 I CA 0.023 61.353 61.300 0.050 0.000 1.393 95 I CB 0.287 38.323 38.000 0.060 0.000 1.371 95 I HN 0.560 nan 8.210 nan 0.000 0.602 96 N N 4.099 122.811 118.700 0.019 0.000 2.482 96 N HA 0.224 4.967 4.740 0.005 0.000 0.242 96 N C 0.630 176.134 175.510 -0.010 0.000 1.100 96 N CA -0.083 52.967 53.050 -0.001 0.000 0.946 96 N CB 0.602 39.084 38.487 -0.008 0.000 1.227 96 N HN 0.733 nan 8.380 nan 0.000 0.508 97 I N 1.866 122.432 120.570 -0.006 0.000 2.394 97 I HA -0.132 4.041 4.170 0.005 0.000 0.251 97 I C 2.289 178.381 176.117 -0.042 0.000 1.136 97 I CA 0.782 62.078 61.300 -0.006 0.000 1.425 97 I CB -0.159 37.852 38.000 0.017 0.000 1.079 97 I HN 0.524 nan 8.210 nan 0.000 0.425 98 G N 1.129 109.898 108.800 -0.051 0.000 2.469 98 G HA2 -0.276 3.687 3.960 0.005 0.000 0.219 98 G HA3 -0.276 3.687 3.960 0.005 0.000 0.219 98 G C 1.728 176.578 174.900 -0.083 0.000 1.150 98 G CA 0.752 45.814 45.100 -0.063 0.000 0.763 98 G HN 0.261 nan 8.290 nan 0.000 0.561 99 M N -0.097 119.450 119.600 -0.087 0.000 2.117 99 M HA -0.058 4.424 4.480 0.005 0.000 0.262 99 M C 2.686 178.845 176.300 -0.235 0.000 1.065 99 M CA 0.908 56.132 55.300 -0.128 0.000 1.114 99 M CB -0.360 32.182 32.600 -0.097 0.000 1.361 99 M HN 0.114 nan 8.290 nan 0.000 0.408 100 V N 0.555 120.340 119.914 -0.215 0.000 2.287 100 V HA -0.263 3.859 4.120 0.005 0.000 0.248 100 V C 2.380 178.323 176.094 -0.251 0.000 1.053 100 V CA 1.608 63.721 62.300 -0.311 0.000 1.027 100 V CB -0.743 31.034 31.823 -0.077 0.000 0.646 100 V HN 0.388 nan 8.190 nan 0.000 0.447 101 K N 0.562 120.885 120.400 -0.128 0.000 2.211 101 K HA 0.012 4.335 4.320 0.005 0.000 0.203 101 K C 2.005 178.549 176.600 -0.093 0.000 1.050 101 K CA 1.398 57.636 56.287 -0.081 0.000 0.945 101 K CB -0.639 31.828 32.500 -0.055 0.000 0.732 101 K HN 0.499 nan 8.250 nan 0.000 0.451 102 A N 1.180 123.924 122.820 -0.126 0.000 2.238 102 A HA -0.023 4.299 4.320 0.005 0.000 0.208 102 A C 0.325 177.823 177.584 -0.144 0.000 1.177 102 A CA 0.275 52.245 52.037 -0.111 0.000 0.804 102 A CB -0.318 18.624 19.000 -0.097 0.000 0.823 102 A HN 0.360 nan 8.150 nan 0.000 0.482 103 K N -1.006 119.240 120.400 -0.257 0.000 3.088 103 K HA -0.180 4.143 4.320 0.005 0.000 0.273 103 K C -0.516 175.913 176.600 -0.285 0.000 1.111 103 K CA 1.229 57.326 56.287 -0.318 0.000 0.803 103 K CB -1.535 30.957 32.500 -0.014 0.000 1.226 103 K HN 0.551 nan 8.250 nan 0.000 0.485 104 K N 0.923 121.129 120.400 -0.324 0.000 2.333 104 K HA 0.106 4.429 4.320 0.005 0.000 0.241 104 K C 0.242 176.745 176.600 -0.162 0.000 1.193 104 K CA -0.223 55.966 56.287 -0.163 0.000 1.142 104 K CB 0.045 32.478 32.500 -0.112 0.000 1.731 104 K HN 0.162 nan 8.250 nan 0.000 0.344 105 Y N 0.448 120.753 120.300 0.008 0.000 2.395 105 Y HA -0.148 4.405 4.550 0.005 0.000 0.293 105 Y C 1.627 177.533 175.900 0.010 0.000 1.123 105 Y CA 0.870 58.976 58.100 0.010 0.000 1.227 105 Y CB 0.165 38.631 38.460 0.011 0.000 1.012 105 Y HN 0.417 nan 8.280 nan 0.000 0.552 106 D N 0.199 120.684 120.400 0.141 0.000 2.144 106 D HA -0.169 4.474 4.640 0.005 0.000 0.199 106 D C 1.428 177.760 176.300 0.054 0.000 0.984 106 D CA 1.521 55.571 54.000 0.082 0.000 0.834 106 D CB -0.213 40.621 40.800 0.057 0.000 0.955 106 D HN 0.360 nan 8.370 nan 0.000 0.465 107 D N 0.131 120.549 120.400 0.030 0.000 2.144 107 D HA -0.086 4.556 4.640 0.005 0.000 0.200 107 D C 2.344 178.655 176.300 0.018 0.000 0.978 107 D CA 0.289 54.295 54.000 0.011 0.000 0.833 107 D CB -0.296 40.494 40.800 -0.016 0.000 0.961 107 D HN 0.062 nan 8.370 nan 0.000 0.470 108 V N 1.101 121.030 119.914 0.025 0.000 2.287 108 V HA -0.251 3.872 4.120 0.005 0.000 0.248 108 V C 2.465 178.600 176.094 0.068 0.000 1.053 108 V CA 1.926 64.256 62.300 0.049 0.000 1.027 108 V CB -0.473 31.407 31.823 0.096 0.000 0.646 108 V HN 0.245 nan 8.190 nan 0.000 0.447 109 E N 0.125 120.374 120.200 0.082 0.000 2.077 109 E HA -0.259 4.094 4.350 0.005 0.000 0.193 109 E C 2.268 178.897 176.600 0.047 0.000 0.989 109 E CA 1.393 57.833 56.400 0.066 0.000 0.800 109 E CB -0.046 29.694 29.700 0.066 0.000 0.746 109 E HN 0.580 nan 8.360 nan 0.000 0.452 110 K N 0.258 120.682 120.400 0.040 0.000 2.097 110 K HA -0.165 4.158 4.320 0.005 0.000 0.205 110 K C 1.920 178.538 176.600 0.030 0.000 1.050 110 K CA 1.428 57.733 56.287 0.031 0.000 0.938 110 K CB -0.131 32.383 32.500 0.024 0.000 0.718 110 K HN 0.145 nan 8.250 nan 0.000 0.442 111 D N 0.540 120.958 120.400 0.030 0.000 2.117 111 D HA -0.131 4.511 4.640 0.005 0.000 0.197 111 D C 1.748 178.070 176.300 0.036 0.000 0.987 111 D CA 0.845 54.863 54.000 0.030 0.000 0.829 111 D CB 0.179 40.994 40.800 0.025 0.000 0.961 111 D HN -0.130 nan 8.370 nan 0.000 0.460 112 V N 0.246 120.185 119.914 0.042 0.000 2.295 112 V HA -0.225 3.898 4.120 0.005 0.000 0.246 112 V C 2.400 178.518 176.094 0.040 0.000 1.049 112 V CA 1.816 64.143 62.300 0.046 0.000 1.024 112 V CB -0.650 31.205 31.823 0.052 0.000 0.648 112 V HN 0.169 nan 8.190 nan 0.000 0.447 113 K N 1.148 121.570 120.400 0.037 0.000 2.152 113 K HA -0.121 4.201 4.320 0.005 0.000 0.206 113 K C 2.000 178.618 176.600 0.029 0.000 1.048 113 K CA 1.743 58.049 56.287 0.031 0.000 0.933 113 K CB -0.750 31.768 32.500 0.029 0.000 0.721 113 K HN 0.412 nan 8.250 nan 0.000 0.447 114 A N -0.127 122.711 122.820 0.030 0.000 1.902 114 A HA -0.101 4.222 4.320 0.005 0.000 0.217 114 A C 2.300 179.902 177.584 0.031 0.000 1.181 114 A CA 1.861 53.916 52.037 0.030 0.000 0.623 114 A CB -0.647 18.372 19.000 0.031 0.000 0.818 114 A HN 0.123 nan 8.150 nan 0.000 0.443 115 V N -0.564 119.370 119.914 0.033 0.000 2.379 115 V HA -0.176 3.947 4.120 0.005 0.000 0.245 115 V C 2.559 178.670 176.094 0.027 0.000 1.044 115 V CA 1.675 63.994 62.300 0.031 0.000 1.036 115 V CB -0.615 31.230 31.823 0.037 0.000 0.664 115 V HN 0.357 nan 8.190 nan 0.000 0.453 116 V N 0.381 120.313 119.914 0.030 0.000 2.287 116 V HA -0.297 3.826 4.120 0.005 0.000 0.248 116 V C 2.336 178.443 176.094 0.022 0.000 1.053 116 V CA 2.320 64.637 62.300 0.028 0.000 1.027 116 V CB -0.732 31.110 31.823 0.031 0.000 0.646 116 V HN 0.549 nan 8.190 nan 0.000 0.447 117 D N 0.486 120.899 120.400 0.022 0.000 2.104 117 D HA -0.157 4.486 4.640 0.005 0.000 0.194 117 D C 2.181 178.489 176.300 0.014 0.000 0.994 117 D CA 1.838 55.849 54.000 0.018 0.000 0.830 117 D CB -0.392 40.420 40.800 0.019 0.000 0.959 117 D HN 0.465 nan 8.370 nan 0.000 0.452 118 A N 0.703 123.531 122.820 0.014 0.000 2.067 118 A HA -0.118 4.205 4.320 0.005 0.000 0.219 118 A C 2.251 179.833 177.584 -0.003 0.000 1.158 118 A CA 1.842 53.882 52.037 0.005 0.000 0.661 118 A CB -0.491 18.514 19.000 0.008 0.000 0.801 118 A HN 0.305 nan 8.150 nan 0.000 0.452 119 S N -1.066 114.636 115.700 0.004 0.000 2.423 119 S HA 0.261 4.734 4.470 0.005 0.000 0.231 119 S C 1.700 176.301 174.600 0.001 0.000 1.014 119 S CA 1.364 59.565 58.200 0.002 0.000 0.965 119 S CB -0.961 62.246 63.200 0.012 0.000 0.785 119 S HN 1.903 nan 8.310 nan 0.000 0.495 120 G N 2.466 111.268 108.800 0.004 0.000 2.622 120 G HA2 -0.411 3.552 3.960 0.005 0.000 0.307 120 G HA3 -0.411 3.552 3.960 0.005 0.000 0.307 120 G C 0.665 175.569 174.900 0.007 0.000 1.226 120 G CA 0.632 45.734 45.100 0.003 0.000 0.997 120 G HN 0.500 nan 8.290 nan 0.000 0.551 121 K N 1.532 121.935 120.400 0.004 0.000 2.365 121 K HA 0.432 4.754 4.320 0.005 0.000 0.199 121 K C 1.538 178.144 176.600 0.010 0.000 1.045 121 K CA 0.609 56.900 56.287 0.007 0.000 0.962 121 K CB -0.080 32.423 32.500 0.005 0.000 0.759 121 K HN 0.782 nan 8.250 nan 0.000 0.469 122 A N 1.548 124.373 122.820 0.007 0.000 2.407 122 A HA 0.201 4.524 4.320 0.005 0.000 0.248 122 A C -0.145 177.451 177.584 0.019 0.000 1.082 122 A CA -0.444 51.598 52.037 0.009 0.000 0.785 122 A CB 0.174 19.174 19.000 0.000 0.000 1.020 122 A HN 0.340 nan 8.150 nan 0.000 0.489 123 L N 1.755 122.993 121.223 0.026 0.000 2.439 123 L HA 0.418 4.761 4.340 0.005 0.000 0.269 123 L C -0.024 176.871 176.870 0.042 0.000 1.179 123 L CA 0.194 55.064 54.840 0.049 0.000 0.828 123 L CB 0.916 43.014 42.059 0.065 0.000 1.106 123 L HN 0.691 nan 8.230 nan 0.000 0.467 124 T N 4.514 119.108 114.554 0.067 0.000 2.807 124 T HA 0.434 4.787 4.350 0.005 0.000 0.279 124 T C -0.821 173.938 174.700 0.099 0.000 0.993 124 T CA -0.719 61.417 62.100 0.060 0.000 0.970 124 T CB 1.199 70.100 68.868 0.055 0.000 0.950 124 T HN 0.509 nan 8.240 nan 0.000 0.441 125 K N 1.931 122.371 120.400 0.068 0.000 2.207 125 K HA 0.712 5.035 4.320 0.005 0.000 0.255 125 K C -1.116 175.536 176.600 0.088 0.000 0.941 125 K CA -0.969 55.377 56.287 0.099 0.000 0.825 125 K CB 2.358 34.856 32.500 -0.003 0.000 1.119 125 K HN 0.259 nan 8.250 nan 0.000 0.430 126 V N 4.088 124.067 119.914 0.109 0.000 2.378 126 V HA 0.311 4.434 4.120 0.005 0.000 0.288 126 V C -0.066 176.087 176.094 0.097 0.000 1.016 126 V CA -0.839 61.517 62.300 0.093 0.000 0.840 126 V CB 1.120 32.994 31.823 0.086 0.000 0.994 126 V HN 0.656 nan 8.190 nan 0.000 0.431 127 I N 6.152 126.782 120.570 0.100 0.000 2.436 127 I HA 0.191 4.364 4.170 0.005 0.000 0.289 127 I C 1.373 177.538 176.117 0.081 0.000 1.083 127 I CA 0.146 61.507 61.300 0.101 0.000 1.372 127 I CB 0.900 38.984 38.000 0.140 0.000 1.408 127 I HN 0.731 nan 8.210 nan 0.000 0.516 128 I N 2.043 122.654 120.570 0.068 0.000 3.783 128 I HA 0.230 4.402 4.170 0.005 0.000 0.310 128 I C 0.543 176.685 176.117 0.042 0.000 1.274 128 I CA 0.031 61.368 61.300 0.062 0.000 1.294 128 I CB -0.030 38.009 38.000 0.065 0.000 1.051 128 I HN 0.615 nan 8.210 nan 0.000 0.435 129 E N 0.606 120.812 120.200 0.010 0.000 2.302 129 E HA -0.224 4.129 4.350 0.005 0.000 0.186 129 E C 0.817 177.350 176.600 -0.112 0.000 1.444 129 E CA 0.493 56.850 56.400 -0.071 0.000 0.671 129 E CB -1.621 28.053 29.700 -0.043 0.000 1.122 129 E HN 0.643 nan 8.360 nan 0.000 0.366 130 C N 0.202 119.451 119.300 -0.086 0.000 2.403 130 C HA -0.303 4.160 4.460 0.005 0.000 0.277 130 C C 2.914 177.827 174.990 -0.128 0.000 1.248 130 C CA 1.057 60.044 59.018 -0.053 0.000 1.762 130 C CB -1.767 25.975 27.740 0.002 0.000 2.014 130 C HN 0.971 nan 8.230 nan 0.000 0.486 131 C N -1.331 117.733 119.300 -0.393 0.000 2.410 131 C HA -0.121 4.342 4.460 0.005 0.000 0.281 131 C C 2.034 176.846 174.990 -0.297 0.000 1.318 131 C CA 0.679 59.309 59.018 -0.648 0.000 1.776 131 C CB -1.956 25.044 27.740 -1.233 0.000 1.942 131 C HN 0.635 nan 8.230 nan 0.000 0.508 132 Y N 0.931 121.173 120.300 -0.096 0.000 2.458 132 Y HA 0.560 5.114 4.550 0.005 0.000 0.256 132 Y C 1.005 176.898 175.900 -0.012 0.000 1.159 132 Y CA -0.828 57.244 58.100 -0.047 0.000 1.261 132 Y CB -0.478 37.954 38.460 -0.047 0.000 1.119 132 Y HN 0.294 nan 8.280 nan 0.000 0.524 133 L N 0.214 121.506 121.223 0.114 0.000 2.334 133 L HA 0.454 4.797 4.340 0.005 0.000 0.273 133 L C 0.637 177.556 176.870 0.083 0.000 1.013 133 L CA -1.032 53.867 54.840 0.098 0.000 0.816 133 L CB 1.823 43.933 42.059 0.085 0.000 1.278 133 L HN 0.020 nan 8.230 nan 0.000 0.431 134 T N -2.545 112.057 114.554 0.080 0.000 2.828 134 T HA 0.116 4.468 4.350 0.005 0.000 0.290 134 T C 0.975 175.712 174.700 0.060 0.000 1.019 134 T CA -0.617 61.524 62.100 0.068 0.000 1.031 134 T CB 0.785 69.691 68.868 0.063 0.000 1.001 134 T HN 0.481 nan 8.240 nan 0.000 0.531 135 N N 0.780 119.508 118.700 0.047 0.000 2.104 135 N HA -0.109 4.634 4.740 0.005 0.000 0.190 135 N C 1.814 177.341 175.510 0.029 0.000 1.024 135 N CA 1.408 54.479 53.050 0.036 0.000 0.853 135 N CB -0.358 38.145 38.487 0.026 0.000 1.008 135 N HN 0.746 nan 8.380 nan 0.000 0.424 136 E N 0.803 121.021 120.200 0.031 0.000 2.077 136 E HA -0.165 4.188 4.350 0.005 0.000 0.193 136 E C 1.693 178.307 176.600 0.023 0.000 0.989 136 E CA 0.915 57.326 56.400 0.018 0.000 0.800 136 E CB -0.070 29.647 29.700 0.028 0.000 0.746 136 E HN 0.511 nan 8.360 nan 0.000 0.452 137 E N 0.888 121.136 120.200 0.080 0.000 2.077 137 E HA -0.183 4.170 4.350 0.005 0.000 0.193 137 E C 2.011 178.669 176.600 0.096 0.000 0.989 137 E CA 1.022 57.510 56.400 0.145 0.000 0.800 137 E CB 0.015 29.817 29.700 0.169 0.000 0.746 137 E HN 0.137 nan 8.360 nan 0.000 0.452 138 K N 0.433 120.872 120.400 0.066 0.000 2.032 138 K HA -0.155 4.168 4.320 0.005 0.000 0.209 138 K C 2.195 178.808 176.600 0.022 0.000 1.048 138 K CA 1.386 57.702 56.287 0.049 0.000 0.927 138 K CB -0.217 32.307 32.500 0.041 0.000 0.712 138 K HN -0.027 nan 8.250 nan 0.000 0.441 139 V N 1.397 121.310 119.914 -0.002 0.000 2.261 139 V HA -0.250 3.873 4.120 0.005 0.000 0.246 139 V C 2.357 178.410 176.094 -0.068 0.000 1.047 139 V CA 2.131 64.413 62.300 -0.029 0.000 1.015 139 V CB -0.426 31.376 31.823 -0.035 0.000 0.642 139 V HN 0.348 nan 8.190 nan 0.000 0.446 140 E N 0.263 120.383 120.200 -0.134 0.000 2.072 140 E HA -0.160 4.192 4.350 0.005 0.000 0.191 140 E C 2.027 178.529 176.600 -0.164 0.000 0.985 140 E CA 1.474 57.705 56.400 -0.282 0.000 0.801 140 E CB -0.374 28.899 29.700 -0.712 0.000 0.750 140 E HN 0.326 nan 8.360 nan 0.000 0.452 141 V N -0.029 119.877 119.914 -0.014 0.000 2.287 141 V HA -0.372 3.750 4.120 0.005 0.000 0.248 141 V C 2.537 178.658 176.094 0.046 0.000 1.053 141 V CA 1.862 64.217 62.300 0.092 0.000 1.027 141 V CB -0.632 31.273 31.823 0.137 0.000 0.646 141 V HN 0.500 nan 8.190 nan 0.000 0.447 142 C N -0.291 119.023 119.300 0.023 0.000 2.413 142 C HA -0.171 4.292 4.460 0.005 0.000 0.276 142 C C 2.759 177.751 174.990 0.003 0.000 1.248 142 C CA 1.131 60.160 59.018 0.018 0.000 1.742 142 C CB -1.017 26.729 27.740 0.011 0.000 2.017 142 C HN 0.557 nan 8.230 nan 0.000 0.481 143 K N 0.175 120.563 120.400 -0.020 0.000 2.057 143 K HA -0.120 4.202 4.320 0.005 0.000 0.207 143 K C 2.257 178.852 176.600 -0.009 0.000 1.049 143 K CA 1.137 57.408 56.287 -0.026 0.000 0.931 143 K CB -0.171 32.296 32.500 -0.056 0.000 0.714 143 K HN 0.347 nan 8.250 nan 0.000 0.440 144 R N 0.542 121.043 120.500 0.003 0.000 2.115 144 R HA -0.049 4.294 4.340 0.005 0.000 0.230 144 R C 2.310 178.634 176.300 0.040 0.000 1.111 144 R CA 0.883 57.004 56.100 0.034 0.000 0.976 144 R CB -1.230 29.117 30.300 0.078 0.000 0.870 144 R HN 0.294 nan 8.270 nan 0.000 0.445 145 C N -0.029 119.296 119.300 0.041 0.000 2.446 145 C HA -0.022 4.441 4.460 0.005 0.000 0.277 145 C C 2.842 177.851 174.990 0.031 0.000 1.275 145 C CA 0.433 59.477 59.018 0.044 0.000 1.727 145 C CB -0.758 27.013 27.740 0.051 0.000 2.010 145 C HN 0.187 nan 8.230 nan 0.000 0.486 146 V N 1.581 121.505 119.914 0.018 0.000 2.295 146 V HA -0.213 3.910 4.120 0.005 0.000 0.246 146 V C 2.744 178.844 176.094 0.010 0.000 1.049 146 V CA 2.240 64.545 62.300 0.008 0.000 1.024 146 V CB -1.337 30.484 31.823 -0.004 0.000 0.648 146 V HN 0.590 nan 8.190 nan 0.000 0.447 147 A N -0.011 122.816 122.820 0.012 0.000 1.978 147 A HA -0.096 4.227 4.320 0.005 0.000 0.220 147 A C 2.285 179.880 177.584 0.019 0.000 1.170 147 A CA 2.022 54.067 52.037 0.013 0.000 0.636 147 A CB -0.615 18.394 19.000 0.014 0.000 0.810 147 A HN 0.605 nan 8.150 nan 0.000 0.448 148 A N -2.098 120.737 122.820 0.025 0.000 2.169 148 A HA 0.406 4.729 4.320 0.005 0.000 0.212 148 A C 1.750 179.350 177.584 0.026 0.000 1.153 148 A CA 1.272 53.326 52.037 0.028 0.000 0.756 148 A CB -0.722 18.300 19.000 0.036 0.000 0.813 148 A HN 1.917 nan 8.150 nan 0.000 0.471 149 G N -2.037 106.777 108.800 0.024 0.000 2.130 149 G HA2 0.166 4.129 3.960 0.005 0.000 0.216 149 G HA3 0.166 4.129 3.960 0.005 0.000 0.216 149 G C 0.255 175.174 174.900 0.030 0.000 0.999 149 G CA 0.163 45.276 45.100 0.022 0.000 0.686 149 G HN 1.487 nan 8.290 nan 0.000 0.515 150 A N -0.387 122.455 122.820 0.038 0.000 2.363 150 A HA 0.732 5.054 4.320 0.005 0.000 0.270 150 A C 1.086 178.704 177.584 0.057 0.000 1.121 150 A CA 0.733 52.803 52.037 0.056 0.000 0.800 150 A CB 0.447 19.488 19.000 0.068 0.000 1.052 150 A HN 0.340 nan 8.150 nan 0.000 0.493 151 E N 0.390 120.642 120.200 0.087 0.000 2.208 151 E HA 0.013 4.366 4.350 0.005 0.000 0.193 151 E C -0.783 175.836 176.600 0.031 0.000 0.988 151 E CA 1.397 57.840 56.400 0.072 0.000 0.828 151 E CB -0.040 29.746 29.700 0.143 0.000 0.763 151 E HN 0.689 nan 8.360 nan 0.000 0.478 152 Y N -1.131 119.179 120.300 0.017 0.000 2.512 152 Y HA 0.377 4.930 4.550 0.004 0.000 0.348 152 Y C -0.569 175.346 175.900 0.026 0.000 0.990 152 Y CA -1.458 56.654 58.100 0.020 0.000 1.033 152 Y CB 1.774 40.247 38.460 0.022 0.000 1.259 152 Y HN -0.266 nan 8.280 nan 0.000 0.461 153 V N 0.504 120.533 119.914 0.192 0.000 2.667 153 V HA 0.721 4.844 4.120 0.005 0.000 0.308 153 V C -0.964 175.237 176.094 0.178 0.000 1.048 153 V CA -1.103 61.285 62.300 0.146 0.000 0.928 153 V CB 1.730 33.603 31.823 0.083 0.000 1.004 153 V HN 0.767 nan 8.190 nan 0.000 0.444 154 K N 1.765 122.245 120.400 0.133 0.000 2.427 154 K HA 0.465 4.788 4.320 0.005 0.000 0.252 154 K C 1.038 177.690 176.600 0.085 0.000 0.931 154 K CA 0.098 56.455 56.287 0.116 0.000 0.793 154 K CB 2.373 34.931 32.500 0.097 0.000 1.211 154 K HN 0.994 nan 8.250 nan 0.000 0.426 155 T N -0.643 113.955 114.554 0.073 0.000 2.746 155 T HA 0.000 4.353 4.350 0.005 0.000 0.267 155 T C 0.395 175.113 174.700 0.031 0.000 1.039 155 T CA 0.801 62.931 62.100 0.051 0.000 1.142 155 T CB -0.126 68.770 68.868 0.047 0.000 0.866 155 T HN 0.398 nan 8.240 nan 0.000 0.444 156 S N -0.459 115.269 115.700 0.046 0.000 2.567 156 S HA 0.460 4.933 4.470 0.005 0.000 0.270 156 S C 0.733 175.394 174.600 0.102 0.000 1.152 156 S CA -0.304 57.910 58.200 0.024 0.000 0.835 156 S CB 1.717 64.917 63.200 -0.000 0.000 1.115 156 S HN 0.494 nan 8.310 nan 0.000 0.459 157 T N -1.632 112.983 114.554 0.102 0.000 3.054 157 T HA 0.379 4.732 4.350 0.005 0.000 0.259 157 T C 1.557 176.483 174.700 0.375 0.000 1.092 157 T CA 1.043 63.303 62.100 0.267 0.000 1.121 157 T CB -0.318 68.522 68.868 -0.047 0.000 0.912 157 T HN 1.924 nan 8.240 nan 0.000 0.489 158 G N 0.651 109.549 108.800 0.164 0.000 2.179 158 G HA2 -0.249 3.714 3.960 0.005 0.000 0.260 158 G HA3 -0.249 3.714 3.960 0.005 0.000 0.260 158 G C 0.429 175.282 174.900 -0.077 0.000 0.977 158 G CA 0.305 45.437 45.100 0.053 0.000 0.641 158 G HN 0.544 nan 8.290 nan 0.000 0.533 159 F N 1.427 121.351 119.950 -0.045 0.000 2.704 159 F HA 0.450 4.980 4.527 0.005 0.000 0.304 159 F C 2.072 177.834 175.800 -0.064 0.000 1.094 159 F CA 0.132 58.098 58.000 -0.057 0.000 1.275 159 F CB 0.335 39.264 39.000 -0.118 0.000 1.073 159 F HN 0.349 nan 8.300 nan 0.000 0.586 160 G N -0.157 108.651 108.800 0.014 0.000 2.508 160 G HA2 0.234 4.197 3.960 0.005 0.000 0.278 160 G HA3 0.234 4.197 3.960 0.005 0.000 0.278 160 G C 1.143 175.981 174.900 -0.103 0.000 1.389 160 G CA 0.381 45.414 45.100 -0.112 0.000 1.050 160 G HN 0.186 nan 8.290 nan 0.000 0.522 161 T N -2.558 111.897 114.554 -0.164 0.000 2.915 161 T HA -0.002 4.351 4.350 0.005 0.000 0.269 161 T C 0.821 175.519 174.700 -0.004 0.000 1.071 161 T CA 1.748 63.825 62.100 -0.039 0.000 1.132 161 T CB -0.578 68.312 68.868 0.037 0.000 0.878 161 T HN 0.906 nan 8.240 nan 0.000 0.479 162 H N -2.108 116.897 119.070 -0.108 0.000 2.967 162 H HA 0.626 5.185 4.556 0.006 0.000 0.318 162 H C 0.048 175.319 175.328 -0.095 0.000 1.375 162 H CA -0.807 55.192 56.048 -0.082 0.000 1.132 162 H CB 1.173 30.900 29.762 -0.058 0.000 1.848 162 H HN 0.168 nan 8.280 nan 0.000 0.524 163 G N 0.006 108.890 108.800 0.140 0.000 3.134 163 G HA2 0.535 4.498 3.960 0.005 0.000 0.158 163 G HA3 0.535 4.498 3.960 0.005 0.000 0.158 163 G C -0.402 174.572 174.900 0.123 0.000 1.334 163 G CA -0.298 44.842 45.100 0.066 0.000 1.001 163 G HN 0.806 nan 8.290 nan 0.000 0.600 164 A N 0.195 123.053 122.820 0.064 0.000 2.488 164 A HA 0.540 4.863 4.320 0.005 0.000 0.249 164 A C 0.685 178.293 177.584 0.039 0.000 1.083 164 A CA 0.757 52.824 52.037 0.050 0.000 0.768 164 A CB -0.419 18.596 19.000 0.025 0.000 1.017 164 A HN 1.300 nan 8.150 nan 0.000 0.496 165 T N 0.491 115.066 114.554 0.035 0.000 2.885 165 T HA 0.615 4.968 4.350 0.005 0.000 0.285 165 T C -2.228 172.469 174.700 -0.005 0.000 1.019 165 T CA -1.926 60.171 62.100 -0.005 0.000 1.010 165 T CB 1.831 70.685 68.868 -0.024 0.000 1.022 165 T HN 0.248 nan 8.240 nan 0.000 0.466 166 P HA -0.037 nan 4.420 nan 0.000 0.216 166 P C 1.065 178.358 177.300 -0.012 0.000 1.150 166 P CA 0.996 64.084 63.100 -0.022 0.000 0.837 166 P CB 0.146 31.826 31.700 -0.034 0.000 0.786 167 E N -0.473 119.720 120.200 -0.011 0.000 2.072 167 E HA -0.159 4.194 4.350 0.005 0.000 0.191 167 E C 1.758 178.362 176.600 0.006 0.000 0.985 167 E CA 1.159 57.556 56.400 -0.005 0.000 0.801 167 E CB -0.844 28.852 29.700 -0.008 0.000 0.750 167 E HN 0.250 nan 8.360 nan 0.000 0.452 168 D N -0.239 120.171 120.400 0.015 0.000 2.117 168 D HA -0.106 4.537 4.640 0.005 0.000 0.198 168 D C 1.997 178.312 176.300 0.024 0.000 0.982 168 D CA 0.777 54.793 54.000 0.027 0.000 0.828 168 D CB -0.232 40.595 40.800 0.044 0.000 0.967 168 D HN 0.019 nan 8.370 nan 0.000 0.464 169 V N 1.191 121.118 119.914 0.020 0.000 2.287 169 V HA -0.264 3.859 4.120 0.005 0.000 0.248 169 V C 2.488 178.590 176.094 0.014 0.000 1.053 169 V CA 1.812 64.124 62.300 0.022 0.000 1.027 169 V CB -0.459 31.374 31.823 0.017 0.000 0.646 169 V HN 0.193 nan 8.190 nan 0.000 0.447 170 K N -0.275 120.129 120.400 0.006 0.000 2.057 170 K HA -0.223 4.100 4.320 0.005 0.000 0.207 170 K C 2.167 178.769 176.600 0.003 0.000 1.049 170 K CA 1.757 58.045 56.287 0.002 0.000 0.931 170 K CB -0.266 32.232 32.500 -0.003 0.000 0.714 170 K HN 0.329 nan 8.250 nan 0.000 0.440 171 L N 1.302 122.529 121.223 0.006 0.000 2.046 171 L HA -0.134 4.209 4.340 0.005 0.000 0.208 171 L C 2.148 179.022 176.870 0.007 0.000 1.077 171 L CA 1.717 56.561 54.840 0.006 0.000 0.747 171 L CB -0.341 41.725 42.059 0.011 0.000 0.896 171 L HN 0.286 nan 8.230 nan 0.000 0.432 172 M N -0.971 118.637 119.600 0.013 0.000 2.086 172 M HA -0.203 4.280 4.480 0.005 0.000 0.261 172 M C 2.252 178.556 176.300 0.006 0.000 1.067 172 M CA 1.798 57.106 55.300 0.015 0.000 1.116 172 M CB -0.340 32.277 32.600 0.028 0.000 1.348 172 M HN 0.064 nan 8.290 nan 0.000 0.407 173 K N 0.663 121.065 120.400 0.005 0.000 2.097 173 K HA -0.127 4.196 4.320 0.005 0.000 0.205 173 K C 1.308 177.903 176.600 -0.009 0.000 1.050 173 K CA 1.510 57.794 56.287 -0.004 0.000 0.938 173 K CB -0.311 32.189 32.500 -0.001 0.000 0.718 173 K HN 0.189 nan 8.250 nan 0.000 0.442 174 D N -0.560 119.837 120.400 -0.006 0.000 2.144 174 D HA -0.117 4.526 4.640 0.005 0.000 0.199 174 D C 1.519 177.812 176.300 -0.011 0.000 0.984 174 D CA 1.455 55.450 54.000 -0.008 0.000 0.834 174 D CB -0.236 40.561 40.800 -0.007 0.000 0.955 174 D HN 0.263 nan 8.370 nan 0.000 0.465 175 T N 0.281 114.829 114.554 -0.010 0.000 2.770 175 T HA -0.090 4.263 4.350 0.005 0.000 0.263 175 T C 2.179 176.868 174.700 -0.017 0.000 1.039 175 T CA 1.597 63.688 62.100 -0.014 0.000 1.142 175 T CB -0.186 68.674 68.868 -0.013 0.000 0.868 175 T HN 0.171 nan 8.240 nan 0.000 0.435 176 V N -0.577 119.327 119.914 -0.017 0.000 2.951 176 V HA 0.416 4.539 4.120 0.005 0.000 0.255 176 V C 1.661 177.738 176.094 -0.028 0.000 1.088 176 V CA 0.589 62.875 62.300 -0.023 0.000 1.109 176 V CB -1.543 30.263 31.823 -0.028 0.000 0.724 176 V HN 0.598 nan 8.190 nan 0.000 0.471 177 G N 2.436 111.221 108.800 -0.026 0.000 2.611 177 G HA2 -0.447 3.516 3.960 0.005 0.000 0.301 177 G HA3 -0.447 3.516 3.960 0.005 0.000 0.301 177 G C 0.485 175.363 174.900 -0.036 0.000 1.233 177 G CA 0.895 45.980 45.100 -0.026 0.000 0.993 177 G HN 0.924 nan 8.290 nan 0.000 0.553 178 D N 0.863 121.243 120.400 -0.034 0.000 2.339 178 D HA 0.336 4.978 4.640 0.005 0.000 0.217 178 D C 1.948 178.219 176.300 -0.049 0.000 1.050 178 D CA 1.820 55.794 54.000 -0.042 0.000 0.856 178 D CB -0.451 40.331 40.800 -0.031 0.000 0.922 178 D HN 0.975 nan 8.370 nan 0.000 0.518 179 K N 0.307 120.680 120.400 -0.044 0.000 2.296 179 K HA 0.518 4.840 4.320 0.005 0.000 0.200 179 K C 1.154 177.720 176.600 -0.057 0.000 1.048 179 K CA 0.980 57.243 56.287 -0.041 0.000 0.966 179 K CB -0.021 32.462 32.500 -0.029 0.000 0.754 179 K HN 0.531 nan 8.250 nan 0.000 0.466 180 A N -1.057 121.713 122.820 -0.082 0.000 2.588 180 A HA 0.774 5.097 4.320 0.005 0.000 0.290 180 A C -1.359 176.098 177.584 -0.211 0.000 1.136 180 A CA -0.650 51.308 52.037 -0.133 0.000 0.681 180 A CB 0.904 19.853 19.000 -0.086 0.000 1.282 180 A HN 0.197 nan 8.150 nan 0.000 0.421 181 L N 0.086 121.059 121.223 -0.417 0.000 2.322 181 L HA 0.717 5.060 4.340 0.005 0.000 0.269 181 L C -0.830 175.799 176.870 -0.402 0.000 1.012 181 L CA -1.168 53.329 54.840 -0.572 0.000 0.815 181 L CB 1.890 43.263 42.059 -1.144 0.000 1.295 181 L HN 0.435 nan 8.230 nan 0.000 0.438 182 V N 1.461 121.303 119.914 -0.119 0.000 2.459 182 V HA 0.349 4.472 4.120 0.005 0.000 0.295 182 V C -0.231 176.042 176.094 0.299 0.000 1.029 182 V CA -0.738 61.630 62.300 0.113 0.000 0.874 182 V CB 1.694 33.557 31.823 0.066 0.000 0.985 182 V HN 0.622 nan 8.190 nan 0.000 0.438 183 K N 3.676 124.284 120.400 0.347 0.000 2.265 183 K HA 0.776 5.099 4.320 0.005 0.000 0.267 183 K C -0.364 176.310 176.600 0.123 0.000 0.994 183 K CA -0.413 56.009 56.287 0.224 0.000 0.860 183 K CB 1.485 34.037 32.500 0.086 0.000 1.099 183 K HN 0.829 nan 8.250 nan 0.000 0.448 184 A N 3.004 125.880 122.820 0.093 0.000 2.290 184 A HA 0.775 5.097 4.320 0.005 0.000 0.310 184 A C -0.943 176.664 177.584 0.039 0.000 1.202 184 A CA -0.448 51.624 52.037 0.057 0.000 0.837 184 A CB 1.054 20.075 19.000 0.036 0.000 1.139 184 A HN 0.826 nan 8.150 nan 0.000 0.509 185 A N 1.250 124.093 122.820 0.038 0.000 2.572 185 A HA 0.908 5.231 4.320 0.005 0.000 0.295 185 A C 0.094 177.697 177.584 0.032 0.000 1.072 185 A CA -0.038 52.018 52.037 0.032 0.000 0.691 185 A CB 1.051 20.081 19.000 0.049 0.000 1.291 185 A HN 2.815 nan 8.150 nan 0.000 0.404 186 G N -0.396 108.415 108.800 0.019 0.000 3.409 186 G HA2 0.501 4.464 3.960 0.005 0.000 0.686 186 G HA3 0.501 4.464 3.960 0.005 0.000 0.686 186 G C 1.310 176.210 174.900 -0.001 0.000 1.017 186 G CA 0.895 46.000 45.100 0.008 0.000 0.854 186 G HN 2.912 nan 8.290 nan 0.000 0.508 187 G N 0.432 109.222 108.800 -0.017 0.000 2.162 187 G HA2 -0.197 3.766 3.960 0.005 0.000 0.260 187 G HA3 -0.197 3.766 3.960 0.005 0.000 0.260 187 G C 0.546 175.434 174.900 -0.019 0.000 0.976 187 G CA 0.598 45.688 45.100 -0.017 0.000 0.655 187 G HN 1.705 nan 8.290 nan 0.000 0.533 188 I N 0.936 121.493 120.570 -0.022 0.000 2.294 188 I HA 0.291 4.464 4.170 0.005 0.000 0.295 188 I C 1.571 177.673 176.117 -0.025 0.000 1.098 188 I CA -0.382 60.902 61.300 -0.027 0.000 1.277 188 I CB 0.617 38.598 38.000 -0.032 0.000 1.434 188 I HN 0.083 nan 8.210 nan 0.000 0.498 189 R N 2.830 123.321 120.500 -0.016 0.000 2.316 189 R HA 0.150 4.493 4.340 0.005 0.000 0.201 189 R C 0.531 176.839 176.300 0.014 0.000 0.888 189 R CA 0.351 56.447 56.100 -0.006 0.000 1.041 189 R CB 0.690 30.986 30.300 -0.006 0.000 1.115 189 R HN 0.660 nan 8.270 nan 0.000 0.559 190 T N -3.371 111.198 114.554 0.025 0.000 2.907 190 T HA 0.245 4.598 4.350 0.005 0.000 0.290 190 T C 0.560 175.321 174.700 0.101 0.000 1.066 190 T CA -0.839 61.307 62.100 0.076 0.000 1.012 190 T CB 1.497 70.418 68.868 0.088 0.000 1.184 190 T HN -0.024 nan 8.240 nan 0.000 0.522 191 F N 1.263 121.232 119.950 0.031 0.000 2.095 191 F HA -0.073 4.455 4.527 0.002 0.000 0.298 191 F C 1.808 177.605 175.800 -0.005 0.000 1.104 191 F CA 1.932 59.944 58.000 0.021 0.000 1.232 191 F CB -0.446 38.596 39.000 0.070 0.000 0.987 191 F HN 0.604 nan 8.300 nan 0.000 0.475 192 D N 0.442 120.855 120.400 0.022 0.000 2.144 192 D HA -0.171 4.471 4.640 0.005 0.000 0.199 192 D C 1.880 178.077 176.300 -0.172 0.000 0.984 192 D CA 1.494 55.420 54.000 -0.123 0.000 0.834 192 D CB -0.489 40.360 40.800 0.082 0.000 0.955 192 D HN 0.361 nan 8.370 nan 0.000 0.465 193 D N 0.582 120.924 120.400 -0.096 0.000 2.104 193 D HA -0.124 4.519 4.640 0.005 0.000 0.194 193 D C 2.046 178.257 176.300 -0.148 0.000 0.994 193 D CA 1.379 55.322 54.000 -0.095 0.000 0.830 193 D CB -0.375 40.394 40.800 -0.052 0.000 0.959 193 D HN 0.133 nan 8.370 nan 0.000 0.452 194 A N 1.071 123.779 122.820 -0.187 0.000 1.883 194 A HA -0.194 4.128 4.320 0.005 0.000 0.217 194 A C 2.166 179.561 177.584 -0.315 0.000 1.186 194 A CA 1.678 53.582 52.037 -0.221 0.000 0.624 194 A CB -0.448 18.427 19.000 -0.210 0.000 0.822 194 A HN 0.101 nan 8.150 nan 0.000 0.444 195 M N -0.373 118.939 119.600 -0.481 0.000 2.175 195 M HA -0.099 4.384 4.480 0.005 0.000 0.264 195 M C 1.887 178.019 176.300 -0.280 0.000 1.063 195 M CA 1.505 56.522 55.300 -0.472 0.000 1.119 195 M CB -1.194 30.994 32.600 -0.687 0.000 1.377 195 M HN 0.417 nan 8.290 nan 0.000 0.415 196 K N -0.440 119.828 120.400 -0.221 0.000 2.103 196 K HA -0.127 4.196 4.320 0.005 0.000 0.207 196 K C 2.004 178.539 176.600 -0.108 0.000 1.048 196 K CA 1.157 57.362 56.287 -0.136 0.000 0.930 196 K CB -0.081 32.358 32.500 -0.102 0.000 0.716 196 K HN 0.228 nan 8.250 nan 0.000 0.444 197 M N 0.287 119.819 119.600 -0.114 0.000 2.123 197 M HA -0.061 4.421 4.480 0.005 0.000 0.263 197 M C 2.259 178.517 176.300 -0.070 0.000 1.069 197 M CA 1.507 56.764 55.300 -0.071 0.000 1.133 197 M CB -0.763 31.804 32.600 -0.055 0.000 1.356 197 M HN 0.111 nan 8.290 nan 0.000 0.415 198 I N 0.875 121.365 120.570 -0.134 0.000 2.179 198 I HA -0.314 3.858 4.170 0.005 0.000 0.242 198 I C 1.921 177.991 176.117 -0.077 0.000 1.088 198 I CA 1.063 62.284 61.300 -0.133 0.000 1.357 198 I CB -0.618 37.170 38.000 -0.354 0.000 1.051 198 I HN 0.326 nan 8.210 nan 0.000 0.409 199 N N 0.863 119.501 118.700 -0.103 0.000 2.381 199 N HA -0.121 4.622 4.740 0.005 0.000 0.182 199 N C 1.182 176.669 175.510 -0.039 0.000 1.025 199 N CA 0.903 53.913 53.050 -0.067 0.000 0.888 199 N CB -0.400 38.037 38.487 -0.083 0.000 0.965 199 N HN 0.422 nan 8.380 nan 0.000 0.438 200 N N -0.373 118.306 118.700 -0.036 0.000 2.336 200 N HA 0.080 4.823 4.740 0.005 0.000 0.189 200 N C 0.773 176.281 175.510 -0.003 0.000 1.113 200 N CA 0.528 53.567 53.050 -0.019 0.000 0.858 200 N CB 1.048 39.522 38.487 -0.021 0.000 0.970 200 N HN 0.309 nan 8.380 nan 0.000 0.471 201 G N -0.074 108.730 108.800 0.008 0.000 2.227 201 G HA2 -0.147 3.816 3.960 0.005 0.000 0.168 201 G HA3 -0.147 3.816 3.960 0.005 0.000 0.168 201 G C 0.095 175.026 174.900 0.051 0.000 1.006 201 G CA -0.074 45.041 45.100 0.024 0.000 0.684 201 G HN 0.437 nan 8.290 nan 0.000 0.489 202 A N 0.589 123.449 122.820 0.066 0.000 2.450 202 A HA 0.703 5.026 4.320 0.005 0.000 0.255 202 A C 1.302 179.023 177.584 0.227 0.000 1.096 202 A CA 1.107 53.218 52.037 0.123 0.000 0.778 202 A CB 0.599 19.657 19.000 0.097 0.000 1.031 202 A HN 0.795 nan 8.150 nan 0.000 0.494 203 S N 0.706 116.553 115.700 0.245 0.000 2.535 203 S HA 0.192 4.665 4.470 0.005 0.000 0.214 203 S C 0.696 175.476 174.600 0.300 0.000 0.980 203 S CA 0.302 58.656 58.200 0.256 0.000 0.907 203 S CB -0.059 63.208 63.200 0.112 0.000 0.790 203 S HN 0.727 nan 8.310 nan 0.000 0.510 204 R N 0.678 121.387 120.500 0.349 0.000 2.643 204 R HA 0.486 4.829 4.340 0.005 0.000 0.269 204 R C -2.240 174.168 176.300 0.180 0.000 1.037 204 R CA -0.393 55.849 56.100 0.236 0.000 0.894 204 R CB 0.759 31.106 30.300 0.078 0.000 1.238 204 R HN -0.051 nan 8.270 nan 0.000 0.459 205 I N 2.538 123.185 120.570 0.127 0.000 2.418 205 I HA 0.439 4.612 4.170 0.005 0.000 0.287 205 I C 0.250 176.367 176.117 0.000 0.000 1.008 205 I CA -0.646 60.685 61.300 0.053 0.000 1.104 205 I CB 1.512 39.532 38.000 0.033 0.000 1.264 205 I HN 0.760 nan 8.210 nan 0.000 0.438 206 G N 4.692 113.486 108.800 -0.009 0.000 2.325 206 G HA2 0.713 4.675 3.960 0.005 0.000 0.298 206 G HA3 0.713 4.675 3.960 0.005 0.000 0.298 206 G C -0.553 174.325 174.900 -0.037 0.000 1.134 206 G CA -0.176 44.907 45.100 -0.029 0.000 0.876 206 G HN 0.826 nan 8.290 nan 0.000 0.452 207 A N 1.502 124.284 122.820 -0.063 0.000 2.610 207 A HA 0.735 5.058 4.320 0.005 0.000 0.291 207 A C 0.701 178.240 177.584 -0.074 0.000 1.086 207 A CA 0.226 52.224 52.037 -0.065 0.000 0.677 207 A CB 0.922 19.878 19.000 -0.073 0.000 1.278 207 A HN 1.386 nan 8.150 nan 0.000 0.414 208 S N -0.444 115.217 115.700 -0.065 0.000 2.497 208 S HA 0.313 4.786 4.470 0.005 0.000 0.218 208 S C 1.209 175.809 174.600 0.001 0.000 1.023 208 S CA 0.961 59.120 58.200 -0.069 0.000 0.913 208 S CB 0.172 63.324 63.200 -0.081 0.000 0.800 208 S HN 1.894 nan 8.310 nan 0.000 0.505 209 A N 1.456 124.266 122.820 -0.018 0.000 2.476 209 A HA 0.649 4.972 4.320 0.005 0.000 0.263 209 A C 1.795 179.358 177.584 -0.034 0.000 1.342 209 A CA 0.205 52.236 52.037 -0.009 0.000 0.926 209 A CB -1.202 17.791 19.000 -0.011 0.000 1.019 209 A HN 0.529 nan 8.150 nan 0.000 0.515 210 G N 0.940 109.681 108.800 -0.099 0.000 2.469 210 G HA2 -0.286 3.676 3.960 0.005 0.000 0.219 210 G HA3 -0.286 3.676 3.960 0.005 0.000 0.219 210 G C 1.392 176.275 174.900 -0.029 0.000 1.150 210 G CA 1.442 46.396 45.100 -0.244 0.000 0.763 210 G HN 0.549 nan 8.290 nan 0.000 0.561 211 I N 1.283 121.820 120.570 -0.054 0.000 2.179 211 I HA -0.161 4.012 4.170 0.005 0.000 0.242 211 I C 3.304 179.373 176.117 -0.079 0.000 1.088 211 I CA 1.023 62.205 61.300 -0.198 0.000 1.357 211 I CB -0.273 37.532 38.000 -0.325 0.000 1.051 211 I HN 0.246 nan 8.210 nan 0.000 0.409 212 A N 0.989 123.792 122.820 -0.030 0.000 1.933 212 A HA -0.169 4.153 4.320 0.005 0.000 0.218 212 A C 2.299 179.908 177.584 0.042 0.000 1.175 212 A CA 1.471 53.511 52.037 0.005 0.000 0.628 212 A CB -0.833 18.173 19.000 0.010 0.000 0.814 212 A HN 0.387 nan 8.150 nan 0.000 0.444 213 I N -0.274 120.330 120.570 0.056 0.000 2.163 213 I HA -0.285 3.888 4.170 0.005 0.000 0.243 213 I C 2.376 178.590 176.117 0.161 0.000 1.085 213 I CA 1.273 62.649 61.300 0.126 0.000 1.347 213 I CB -0.387 37.666 38.000 0.087 0.000 1.044 213 I HN 0.297 nan 8.210 nan 0.000 0.408 214 L N 0.442 121.735 121.223 0.118 0.000 2.079 214 L HA -0.216 4.127 4.340 0.005 0.000 0.210 214 L C 1.866 178.759 176.870 0.038 0.000 1.081 214 L CA 1.271 56.175 54.840 0.108 0.000 0.752 214 L CB -0.697 41.432 42.059 0.116 0.000 0.896 214 L HN 0.348 nan 8.230 nan 0.000 0.433 215 N N 0.047 118.761 118.700 0.022 0.000 2.467 215 N HA -0.027 4.716 4.740 0.005 0.000 0.184 215 N C 1.531 177.022 175.510 -0.031 0.000 1.106 215 N CA 0.893 53.942 53.050 -0.002 0.000 0.892 215 N CB 0.154 38.646 38.487 0.007 0.000 0.969 215 N HN 0.267 nan 8.380 nan 0.000 0.454 216 G N -0.214 108.574 108.800 -0.021 0.000 3.189 216 G HA2 0.181 4.144 3.960 0.005 0.000 0.225 216 G HA3 0.181 4.144 3.960 0.005 0.000 0.225 216 G C 0.423 175.198 174.900 -0.210 0.000 1.159 216 G CA -0.351 44.736 45.100 -0.020 0.000 0.763 216 G HN 0.159 nan 8.290 nan 0.000 0.549 217 I N 2.857 123.113 120.570 -0.523 0.000 2.752 217 I HA 0.143 4.316 4.170 0.005 0.000 0.289 217 I C 0.794 176.585 176.117 -0.544 0.000 1.197 217 I CA 0.400 60.998 61.300 -1.169 0.000 1.432 217 I CB 0.239 37.853 38.000 -0.643 0.000 1.359 217 I HN 0.387 nan 8.210 nan 0.000 0.571 218 H N 0.000 118.635 119.070 -0.725 0.000 2.539 218 H HA 0.000 4.557 4.556 0.001 0.000 0.296 218 H CA 0.000 55.910 56.048 -0.230 0.000 1.023 218 H CB 0.000 29.688 29.762 -0.123 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496