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 1jop_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIISSLTNPN FKVGLPKVIA EVCDYLNTLD LNALENGRHD INDQIYMNVM DATA SEQUENCE EPXXXXXXXX KAELHHEYLD VQVLIRGTEN IEVGATYPNL SKYEDYNEAD DATA SEQUENCE DYQLCADIDD KFTVTMKPKM FAVFYPYEPH KPCCVXXXXX XXIKKLVVKV DATA SEQUENCE PVKLI 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 0.000 176.407 176.300 0.179 0.000 1.140 1 M CA 0.000 55.476 55.300 0.294 0.000 0.988 1 M CB 0.000 32.789 32.600 0.315 0.000 1.302 2 I N 5.502 126.086 120.570 0.024 0.000 2.339 2 I HA 0.484 4.654 4.170 -0.001 0.000 0.290 2 I C -0.789 175.207 176.117 -0.202 0.000 0.994 2 I CA -0.656 60.614 61.300 -0.049 0.000 1.191 2 I CB 1.194 39.191 38.000 -0.004 0.000 1.343 2 I HN 0.565 nan 8.210 nan 0.000 0.458 3 I N 5.366 125.833 120.570 -0.171 0.000 2.436 3 I HA 0.521 4.691 4.170 -0.001 0.000 0.289 3 I C 0.031 175.947 176.117 -0.335 0.000 1.010 3 I CA -0.090 61.059 61.300 -0.251 0.000 1.098 3 I CB 1.950 39.891 38.000 -0.097 0.000 1.266 3 I HN 0.614 nan 8.210 nan 0.000 0.434 4 S N 3.569 118.914 115.700 -0.590 0.000 2.683 4 S HA 0.599 5.069 4.470 -0.001 0.000 0.269 4 S C -1.726 172.462 174.600 -0.686 0.000 1.165 4 S CA -0.521 57.286 58.200 -0.654 0.000 0.840 4 S CB 1.909 64.634 63.200 -0.792 0.000 1.169 4 S HN 0.575 nan 8.310 nan 0.000 0.490 5 S N 1.312 116.833 115.700 -0.299 0.000 2.733 5 S HA 0.482 4.952 4.470 -0.001 0.000 0.294 5 S C -0.261 174.386 174.600 0.079 0.000 1.149 5 S CA -0.607 57.579 58.200 -0.023 0.000 1.034 5 S CB 0.783 63.970 63.200 -0.022 0.000 1.015 5 S HN 0.655 nan 8.310 nan 0.000 0.486 6 L N 4.503 125.774 121.223 0.079 0.000 2.798 6 L HA 0.175 4.515 4.340 -0.001 0.000 0.254 6 L C 0.773 177.463 176.870 -0.300 0.000 1.176 6 L CA 0.557 55.226 54.840 -0.286 0.000 0.991 6 L CB -0.375 41.498 42.059 -0.310 0.000 1.225 6 L HN 0.773 nan 8.230 nan 0.000 0.420 7 T N -2.307 112.181 114.554 -0.109 0.000 3.092 7 T HA 0.098 4.447 4.350 -0.001 0.000 0.273 7 T C -0.031 174.705 174.700 0.059 0.000 0.898 7 T CA -0.364 61.726 62.100 -0.017 0.000 0.868 7 T CB 0.296 69.158 68.868 -0.009 0.000 1.228 7 T HN 0.328 nan 8.240 nan 0.000 0.555 8 N N 2.164 120.937 118.700 0.122 0.000 2.400 8 N HA 0.342 5.081 4.740 -0.001 0.000 0.288 8 N C -2.104 173.562 175.510 0.259 0.000 1.024 8 N CA -2.327 50.817 53.050 0.157 0.000 0.894 8 N CB 1.396 39.953 38.487 0.116 0.000 1.173 8 N HN -0.094 nan 8.380 nan 0.000 0.487 9 P HA -0.122 nan 4.420 nan 0.000 0.226 9 P C -0.278 177.087 177.300 0.108 0.000 1.146 9 P CA 0.955 64.144 63.100 0.148 0.000 0.773 9 P CB 0.382 32.130 31.700 0.080 0.000 0.772 10 N N -0.794 117.975 118.700 0.116 0.000 2.205 10 N HA 0.036 4.775 4.740 -0.001 0.000 0.201 10 N C 1.480 176.998 175.510 0.013 0.000 1.128 10 N CA -0.173 52.895 53.050 0.029 0.000 0.867 10 N CB -0.438 38.058 38.487 0.015 0.000 0.996 10 N HN 0.159 nan 8.380 nan 0.000 0.503 11 F N 2.522 122.517 119.950 0.075 0.000 2.065 11 F HA -0.372 4.155 4.527 -0.001 0.000 0.290 11 F C 1.749 177.635 175.800 0.144 0.000 1.079 11 F CA 1.721 59.801 58.000 0.133 0.000 1.261 11 F CB -0.720 38.422 39.000 0.238 0.000 0.968 11 F HN -0.154 nan 8.300 nan 0.000 0.496 12 K N 0.581 120.416 120.400 -0.942 0.000 2.211 12 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 12 K C 0.734 177.225 176.600 -0.181 0.000 1.047 12 K CA 0.848 56.820 56.287 -0.524 0.000 0.935 12 K CB -0.504 31.641 32.500 -0.592 0.000 0.728 12 K HN 0.232 nan 8.250 nan 0.000 0.452 13 V N 1.293 121.121 119.914 -0.143 0.000 2.539 13 V HA -0.047 4.072 4.120 -0.001 0.000 0.300 13 V C 1.193 177.283 176.094 -0.007 0.000 1.019 13 V CA 1.677 63.943 62.300 -0.058 0.000 1.160 13 V CB 0.075 31.874 31.823 -0.038 0.000 0.901 13 V HN 0.781 nan 8.190 nan 0.000 0.481 14 G N 4.663 113.465 108.800 0.003 0.000 2.195 14 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.246 14 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.246 14 G C 0.116 175.052 174.900 0.059 0.000 0.984 14 G CA 0.161 45.280 45.100 0.030 0.000 0.633 14 G HN 0.635 nan 8.290 nan 0.000 0.525 15 L N 1.902 123.163 121.223 0.063 0.000 2.305 15 L HA 0.404 4.744 4.340 -0.001 0.000 0.281 15 L C -1.513 175.403 176.870 0.077 0.000 1.085 15 L CA -1.871 53.034 54.840 0.108 0.000 0.813 15 L CB 1.112 43.263 42.059 0.153 0.000 1.157 15 L HN -0.077 nan 8.230 nan 0.000 0.436 16 P HA 0.003 nan 4.420 nan 0.000 0.266 16 P C -0.017 177.320 177.300 0.061 0.000 1.193 16 P CA 0.069 63.218 63.100 0.081 0.000 0.770 16 P CB 0.603 32.377 31.700 0.123 0.000 0.836 17 K N 1.309 121.733 120.400 0.039 0.000 2.026 17 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 17 K C 1.713 178.330 176.600 0.027 0.000 1.048 17 K CA 1.425 57.727 56.287 0.026 0.000 0.929 17 K CB -0.684 31.825 32.500 0.016 0.000 0.713 17 K HN 0.207 nan 8.250 nan 0.000 0.439 18 V N 1.583 121.514 119.914 0.028 0.000 2.380 18 V HA -0.265 3.854 4.120 -0.001 0.000 0.251 18 V C 2.123 178.224 176.094 0.011 0.000 1.063 18 V CA 1.741 64.050 62.300 0.015 0.000 1.055 18 V CB -0.677 31.157 31.823 0.017 0.000 0.657 18 V HN 0.285 nan 8.190 nan 0.000 0.455 19 I N 0.230 120.819 120.570 0.032 0.000 2.617 19 I HA -0.071 4.098 4.170 -0.001 0.000 0.256 19 I C 2.583 178.711 176.117 0.019 0.000 1.167 19 I CA 1.012 62.325 61.300 0.021 0.000 1.469 19 I CB -0.378 37.656 38.000 0.057 0.000 1.098 19 I HN 0.287 nan 8.210 nan 0.000 0.436 20 A N 0.649 123.497 122.820 0.047 0.000 1.898 20 A HA -0.152 4.168 4.320 -0.001 0.000 0.214 20 A C 2.149 179.765 177.584 0.053 0.000 1.183 20 A CA 1.110 53.187 52.037 0.066 0.000 0.622 20 A CB -0.432 18.586 19.000 0.030 0.000 0.824 20 A HN 0.353 nan 8.150 nan 0.000 0.444 21 E N 0.053 120.272 120.200 0.032 0.000 2.097 21 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 21 E C 1.953 178.581 176.600 0.046 0.000 1.000 21 E CA 1.812 58.233 56.400 0.034 0.000 0.804 21 E CB -0.413 29.296 29.700 0.015 0.000 0.740 21 E HN 0.530 nan 8.360 nan 0.000 0.454 22 V N 0.331 120.251 119.914 0.009 0.000 2.453 22 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 22 V C 2.447 178.540 176.094 -0.002 0.000 1.048 22 V CA 1.315 63.615 62.300 -0.000 0.000 1.049 22 V CB -0.792 30.992 31.823 -0.065 0.000 0.672 22 V HN 0.391 nan 8.190 nan 0.000 0.457 23 C N 0.418 119.680 119.300 -0.063 0.000 2.429 23 C HA -0.136 4.324 4.460 -0.001 0.000 0.277 23 C C 2.514 177.487 174.990 -0.028 0.000 1.262 23 C CA 0.824 59.749 59.018 -0.155 0.000 1.733 23 C CB -1.025 26.613 27.740 -0.170 0.000 2.010 23 C HN 0.586 nan 8.230 nan 0.000 0.483 24 D N -0.045 120.401 120.400 0.077 0.000 2.327 24 D HA -0.237 4.402 4.640 -0.001 0.000 0.205 24 D C 1.638 177.978 176.300 0.066 0.000 1.036 24 D CA 1.883 55.932 54.000 0.081 0.000 0.897 24 D CB -1.073 39.781 40.800 0.090 0.000 1.117 24 D HN 0.605 nan 8.370 nan 0.000 0.471 25 Y N 0.936 121.219 120.300 -0.029 0.000 2.221 25 Y HA -0.270 4.279 4.550 -0.001 0.000 0.280 25 Y C 2.184 178.053 175.900 -0.051 0.000 1.225 25 Y CA 1.523 59.604 58.100 -0.032 0.000 1.191 25 Y CB -0.277 38.165 38.460 -0.029 0.000 0.964 25 Y HN 0.043 nan 8.280 nan 0.000 0.530 26 L N -0.515 120.716 121.223 0.013 0.000 2.145 26 L HA -0.130 4.209 4.340 -0.001 0.000 0.201 26 L C 1.622 178.411 176.870 -0.135 0.000 1.075 26 L CA 0.949 55.747 54.840 -0.070 0.000 0.773 26 L CB -0.571 41.450 42.059 -0.062 0.000 0.936 26 L HN 0.110 nan 8.230 nan 0.000 0.451 27 N N -0.189 118.446 118.700 -0.109 0.000 2.627 27 N HA -0.099 4.641 4.740 -0.001 0.000 0.196 27 N C 0.525 175.978 175.510 -0.095 0.000 1.268 27 N CA 0.636 53.625 53.050 -0.102 0.000 0.904 27 N CB -0.071 38.368 38.487 -0.079 0.000 1.016 27 N HN 0.062 nan 8.380 nan 0.000 0.448 28 T N 0.290 114.759 114.554 -0.142 0.000 3.483 28 T HA 0.492 4.841 4.350 -0.001 0.000 0.258 28 T C -0.585 173.997 174.700 -0.197 0.000 1.013 28 T CA -0.182 61.829 62.100 -0.148 0.000 1.078 28 T CB -0.363 68.416 68.868 -0.149 0.000 1.111 28 T HN -0.036 nan 8.240 nan 0.000 0.538 29 L N -0.334 120.793 121.223 -0.161 0.000 2.999 29 L HA 0.503 4.843 4.340 -0.001 0.000 0.274 29 L C -1.514 175.294 176.870 -0.104 0.000 1.044 29 L CA -1.118 53.628 54.840 -0.156 0.000 0.943 29 L CB 1.954 43.885 42.059 -0.214 0.000 1.522 29 L HN -0.020 nan 8.230 nan 0.000 0.400 30 D N 1.340 121.688 120.400 -0.086 0.000 2.462 30 D HA 0.378 5.017 4.640 -0.001 0.000 0.249 30 D C 0.505 176.770 176.300 -0.058 0.000 1.117 30 D CA -0.157 53.807 54.000 -0.060 0.000 0.900 30 D CB 1.255 42.029 40.800 -0.043 0.000 1.039 30 D HN 0.411 nan 8.370 nan 0.000 0.516 31 L N 1.979 123.165 121.223 -0.061 0.000 2.270 31 L HA -0.006 4.334 4.340 -0.001 0.000 0.210 31 L C 1.984 178.829 176.870 -0.042 0.000 1.104 31 L CA 0.281 55.084 54.840 -0.063 0.000 0.804 31 L CB -0.151 41.867 42.059 -0.068 0.000 0.937 31 L HN 0.257 nan 8.230 nan 0.000 0.450 32 N N 1.208 119.889 118.700 -0.031 0.000 2.223 32 N HA -0.147 4.593 4.740 -0.001 0.000 0.185 32 N C 1.696 177.199 175.510 -0.013 0.000 1.016 32 N CA 1.486 54.525 53.050 -0.019 0.000 0.863 32 N CB 0.013 38.491 38.487 -0.016 0.000 0.983 32 N HN 0.298 nan 8.380 nan 0.000 0.429 33 A N 0.809 123.618 122.820 -0.018 0.000 2.238 33 A HA 0.169 4.489 4.320 -0.001 0.000 0.208 33 A C 0.952 178.542 177.584 0.008 0.000 1.177 33 A CA -0.065 51.968 52.037 -0.006 0.000 0.804 33 A CB -0.108 18.885 19.000 -0.012 0.000 0.823 33 A HN 0.123 nan 8.150 nan 0.000 0.482 34 L N 0.845 122.067 121.223 -0.002 0.000 2.305 34 L HA 0.198 4.538 4.340 -0.001 0.000 0.281 34 L C 0.295 177.217 176.870 0.087 0.000 1.085 34 L CA -0.459 54.387 54.840 0.009 0.000 0.813 34 L CB 1.083 43.080 42.059 -0.103 0.000 1.157 34 L HN 0.291 nan 8.230 nan 0.000 0.436 35 E N 3.143 123.470 120.200 0.211 0.000 2.480 35 E HA -0.035 4.315 4.350 -0.001 0.000 0.258 35 E C -0.169 176.619 176.600 0.314 0.000 0.984 35 E CA -0.148 56.382 56.400 0.217 0.000 0.930 35 E CB 0.391 30.188 29.700 0.161 0.000 0.936 35 E HN 0.393 nan 8.360 nan 0.000 0.466 36 N N 1.965 120.761 118.700 0.161 0.000 2.344 36 N HA 0.207 4.947 4.740 -0.001 0.000 0.236 36 N C 0.263 175.865 175.510 0.154 0.000 1.279 36 N CA 1.243 54.383 53.050 0.151 0.000 0.882 36 N CB 0.869 39.400 38.487 0.074 0.000 1.110 36 N HN 0.722 nan 8.380 nan 0.000 0.436 37 G N -0.136 108.750 108.800 0.142 0.000 2.555 37 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.686 37 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.686 37 G C -0.610 174.400 174.900 0.183 0.000 1.275 37 G CA -0.856 44.295 45.100 0.085 0.000 0.871 37 G HN 0.676 nan 8.290 nan 0.000 0.603 38 R N 0.982 121.535 120.500 0.088 0.000 2.483 38 R HA 0.175 4.514 4.340 -0.001 0.000 0.329 38 R C 0.098 176.451 176.300 0.090 0.000 0.961 38 R CA 0.252 56.430 56.100 0.130 0.000 1.041 38 R CB -0.315 29.995 30.300 0.017 0.000 0.930 38 R HN 0.592 nan 8.270 nan 0.000 0.413 39 H N 2.742 121.866 119.070 0.091 0.000 2.457 39 H HA 0.176 4.731 4.556 -0.001 0.000 0.335 39 H C -0.635 174.762 175.328 0.114 0.000 1.115 39 H CA -0.932 55.170 56.048 0.089 0.000 1.219 39 H CB 1.729 31.549 29.762 0.097 0.000 1.471 39 H HN 0.483 nan 8.280 nan 0.000 0.491 40 D N 2.121 122.633 120.400 0.187 0.000 2.193 40 D HA 0.203 4.843 4.640 -0.001 0.000 0.249 40 D C 0.969 177.324 176.300 0.091 0.000 1.034 40 D CA -0.267 53.821 54.000 0.147 0.000 0.902 40 D CB 2.298 43.148 40.800 0.082 0.000 1.182 40 D HN 0.499 nan 8.370 nan 0.000 0.436 41 I N 0.856 121.436 120.570 0.016 0.000 3.443 41 I HA -0.019 4.151 4.170 -0.001 0.000 0.277 41 I C 0.409 176.451 176.117 -0.125 0.000 1.169 41 I CA 0.152 61.355 61.300 -0.161 0.000 1.419 41 I CB 0.298 38.098 38.000 -0.334 0.000 1.331 41 I HN 0.378 nan 8.210 nan 0.000 0.458 42 N N -1.020 117.644 118.700 -0.059 0.000 3.439 42 N HA 0.189 4.928 4.740 -0.001 0.000 0.343 42 N C -0.157 175.366 175.510 0.022 0.000 1.597 42 N CA -0.586 52.452 53.050 -0.020 0.000 0.733 42 N CB 0.150 38.617 38.487 -0.034 0.000 1.973 42 N HN -0.262 nan 8.380 nan 0.000 0.646 43 D N -0.694 119.720 120.400 0.023 0.000 2.183 43 D HA -0.085 4.554 4.640 -0.001 0.000 0.203 43 D C 1.116 177.454 176.300 0.063 0.000 0.969 43 D CA 1.405 55.428 54.000 0.038 0.000 0.842 43 D CB 0.010 40.825 40.800 0.025 0.000 0.957 43 D HN 0.490 nan 8.370 nan 0.000 0.484 44 Q N -0.442 119.386 119.800 0.047 0.000 2.339 44 Q HA 0.215 4.554 4.340 -0.001 0.000 0.205 44 Q C 0.435 176.498 176.000 0.105 0.000 0.925 44 Q CA 0.443 56.280 55.803 0.057 0.000 0.898 44 Q CB 0.919 29.653 28.738 -0.007 0.000 1.013 44 Q HN 0.198 nan 8.270 nan 0.000 0.504 45 I N 1.016 121.627 120.570 0.069 0.000 2.474 45 I HA 0.324 4.493 4.170 -0.001 0.000 0.294 45 I C -1.094 175.079 176.117 0.094 0.000 1.005 45 I CA -1.350 59.976 61.300 0.043 0.000 1.113 45 I CB 1.402 39.365 38.000 -0.061 0.000 1.289 45 I HN 0.030 nan 8.210 nan 0.000 0.436 46 Y N 4.879 125.201 120.300 0.037 0.000 2.553 46 Y HA 0.772 5.321 4.550 -0.001 0.000 0.347 46 Y C -0.846 175.066 175.900 0.018 0.000 1.019 46 Y CA -1.521 56.593 58.100 0.023 0.000 1.032 46 Y CB 1.699 40.180 38.460 0.035 0.000 1.284 46 Y HN 0.592 nan 8.280 nan 0.000 0.466 47 M N 3.155 122.854 119.600 0.165 0.000 2.528 47 M HA 0.616 5.096 4.480 -0.001 0.000 0.321 47 M C -1.973 174.439 176.300 0.187 0.000 1.153 47 M CA -0.681 54.660 55.300 0.069 0.000 0.951 47 M CB 2.249 34.858 32.600 0.014 0.000 1.705 47 M HN 0.737 nan 8.290 nan 0.000 0.451 48 N N 2.854 121.621 118.700 0.111 0.000 2.444 48 N HA 0.396 5.135 4.740 -0.001 0.000 0.262 48 N C -1.355 174.196 175.510 0.069 0.000 0.974 48 N CA -0.363 52.763 53.050 0.126 0.000 0.933 48 N CB 2.352 40.905 38.487 0.111 0.000 1.137 48 N HN 0.500 nan 8.380 nan 0.000 0.498 49 V N 3.534 123.500 119.914 0.087 0.000 2.439 49 V HA 0.446 4.566 4.120 -0.001 0.000 0.282 49 V C 0.074 176.203 176.094 0.058 0.000 1.039 49 V CA -0.181 62.138 62.300 0.032 0.000 0.913 49 V CB 1.082 32.913 31.823 0.013 0.000 0.983 49 V HN 0.609 nan 8.190 nan 0.000 0.460 50 M N 3.617 123.238 119.600 0.035 0.000 2.433 50 M HA 0.411 4.891 4.480 -0.001 0.000 0.290 50 M C -0.085 176.230 176.300 0.024 0.000 1.173 50 M CA -0.115 55.206 55.300 0.034 0.000 0.905 50 M CB 2.790 35.408 32.600 0.031 0.000 1.692 50 M HN 0.535 nan 8.290 nan 0.000 0.462 51 E N 1.710 121.923 120.200 0.022 0.000 2.651 51 E HA 0.272 4.622 4.350 -0.001 0.000 0.213 51 E C -1.938 174.669 176.600 0.012 0.000 1.028 51 E CA -1.334 55.076 56.400 0.016 0.000 1.183 51 E CB 0.268 29.978 29.700 0.017 0.000 1.188 51 E HN 0.513 nan 8.360 nan 0.000 0.444 62 A N 1.090 123.838 122.820 -0.120 0.000 2.425 62 A HA 0.307 4.627 4.320 -0.001 0.000 0.249 62 A C -0.424 177.089 177.584 -0.119 0.000 1.084 62 A CA 0.144 52.097 52.037 -0.140 0.000 0.781 62 A CB 0.289 19.218 19.000 -0.118 0.000 1.019 62 A HN 0.619 nan 8.150 nan 0.000 0.490 63 E N 0.662 120.686 120.200 -0.294 0.000 2.199 63 E HA 0.592 4.942 4.350 -0.001 0.000 0.269 63 E C -1.237 174.994 176.600 -0.615 0.000 0.899 63 E CA -0.504 55.690 56.400 -0.344 0.000 0.772 63 E CB 1.691 31.113 29.700 -0.464 0.000 1.155 63 E HN 0.661 nan 8.360 nan 0.000 0.408 64 L N 3.591 124.596 121.223 -0.363 0.000 2.350 64 L HA 0.626 4.966 4.340 -0.001 0.000 0.260 64 L C -1.463 175.206 176.870 -0.335 0.000 1.015 64 L CA -0.596 53.969 54.840 -0.459 0.000 0.821 64 L CB 1.901 43.692 42.059 -0.446 0.000 1.370 64 L HN 0.691 nan 8.230 nan 0.000 0.416 65 H N 1.078 120.129 119.070 -0.033 0.000 2.980 65 H HA 0.355 4.910 4.556 -0.001 0.000 0.367 65 H C -0.643 174.617 175.328 -0.113 0.000 1.206 65 H CA -0.692 55.389 56.048 0.056 0.000 1.126 65 H CB 1.983 31.854 29.762 0.181 0.000 1.838 65 H HN 0.754 nan 8.280 nan 0.000 0.552 66 H N -0.200 118.833 119.070 -0.062 0.000 2.545 66 H HA 0.090 4.646 4.556 -0.001 0.000 0.283 66 H C 0.490 175.863 175.328 0.075 0.000 0.997 66 H CA 0.435 56.345 56.048 -0.229 0.000 1.269 66 H CB 1.452 31.042 29.762 -0.287 0.000 1.451 66 H HN 0.627 nan 8.280 nan 0.000 0.508 67 E N -0.542 119.868 120.200 0.351 0.000 2.421 67 E HA 0.101 4.451 4.350 -0.001 0.000 0.209 67 E C -0.798 175.945 176.600 0.238 0.000 0.871 67 E CA 0.038 56.618 56.400 0.300 0.000 1.064 67 E CB 0.965 30.892 29.700 0.379 0.000 1.075 67 E HN 0.183 nan 8.360 nan 0.000 0.513 68 Y N 0.631 121.002 120.300 0.117 0.000 2.477 68 Y HA 0.311 4.860 4.550 -0.001 0.000 0.347 68 Y C -0.693 175.246 175.900 0.065 0.000 0.981 68 Y CA -1.661 56.465 58.100 0.042 0.000 1.033 68 Y CB 1.300 39.728 38.460 -0.054 0.000 1.245 68 Y HN -0.126 nan 8.280 nan 0.000 0.455 69 L N 0.124 121.457 121.223 0.184 0.000 2.357 69 L HA 0.653 4.992 4.340 -0.001 0.000 0.273 69 L C -0.724 176.169 176.870 0.038 0.000 1.080 69 L CA -0.822 54.088 54.840 0.117 0.000 0.803 69 L CB 0.616 42.671 42.059 -0.007 0.000 1.174 69 L HN 0.347 nan 8.230 nan 0.000 0.443 70 D N 2.007 122.436 120.400 0.050 0.000 2.295 70 D HA 0.386 5.025 4.640 -0.001 0.000 0.248 70 D C -0.496 175.749 176.300 -0.093 0.000 1.154 70 D CA 0.005 54.005 54.000 0.000 0.000 0.857 70 D CB 1.692 42.552 40.800 0.100 0.000 1.117 70 D HN 0.438 nan 8.370 nan 0.000 0.468 71 V N 3.850 123.705 119.914 -0.098 0.000 2.364 71 V HA 0.203 4.323 4.120 -0.001 0.000 0.272 71 V C 0.331 176.384 176.094 -0.069 0.000 1.036 71 V CA -0.596 61.643 62.300 -0.103 0.000 0.880 71 V CB 0.711 32.474 31.823 -0.100 0.000 0.991 71 V HN 0.326 nan 8.190 nan 0.000 0.460 72 Q N 3.466 123.225 119.800 -0.067 0.000 2.312 72 Q HA 0.755 5.094 4.340 -0.001 0.000 0.263 72 Q C -1.284 174.721 176.000 0.008 0.000 0.995 72 Q CA -0.654 55.140 55.803 -0.015 0.000 0.853 72 Q CB 2.933 31.687 28.738 0.027 0.000 1.300 72 Q HN 0.586 nan 8.270 nan 0.000 0.448 73 V N 2.645 122.565 119.914 0.010 0.000 2.841 73 V HA 0.407 4.527 4.120 -0.001 0.000 0.310 73 V C -0.965 175.137 176.094 0.012 0.000 1.090 73 V CA -0.856 61.455 62.300 0.018 0.000 0.930 73 V CB 2.099 33.912 31.823 -0.016 0.000 1.014 73 V HN 0.601 nan 8.190 nan 0.000 0.425 74 L N 3.643 124.877 121.223 0.018 0.000 2.295 74 L HA 0.568 4.908 4.340 -0.001 0.000 0.285 74 L C 0.406 177.277 176.870 0.000 0.000 1.035 74 L CA 0.482 55.330 54.840 0.012 0.000 0.806 74 L CB 1.395 43.465 42.059 0.018 0.000 1.214 74 L HN 0.632 nan 8.230 nan 0.000 0.426 75 I N 2.730 123.297 120.570 -0.005 0.000 3.616 75 I HA 0.255 4.424 4.170 -0.001 0.000 0.296 75 I C 0.394 176.505 176.117 -0.009 0.000 1.226 75 I CA 0.014 61.306 61.300 -0.014 0.000 1.394 75 I CB 0.141 38.128 38.000 -0.021 0.000 1.171 75 I HN 0.498 nan 8.210 nan 0.000 0.442 76 R N -0.174 120.325 120.500 -0.003 0.000 2.663 76 R HA 0.551 4.891 4.340 -0.001 0.000 0.267 76 R C -0.550 175.753 176.300 0.005 0.000 1.038 76 R CA -0.198 55.902 56.100 0.000 0.000 0.886 76 R CB 2.107 32.406 30.300 -0.002 0.000 1.249 76 R HN 0.180 nan 8.270 nan 0.000 0.463 77 G N 0.447 109.250 108.800 0.005 0.000 2.548 77 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.208 77 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.208 77 G C -1.081 173.825 174.900 0.010 0.000 1.308 77 G CA -0.489 44.616 45.100 0.008 0.000 0.924 77 G HN 0.572 nan 8.290 nan 0.000 0.540 78 T N 0.590 115.152 114.554 0.013 0.000 2.916 78 T HA 0.637 4.987 4.350 -0.001 0.000 0.298 78 T C -0.896 173.816 174.700 0.020 0.000 1.031 78 T CA -0.154 61.956 62.100 0.017 0.000 0.993 78 T CB 1.976 70.853 68.868 0.015 0.000 1.045 78 T HN 0.759 nan 8.240 nan 0.000 0.454 79 E N 2.360 122.576 120.200 0.026 0.000 2.314 79 E HA 0.464 4.814 4.350 -0.001 0.000 0.272 79 E C -1.469 175.155 176.600 0.040 0.000 0.884 79 E CA -0.770 55.650 56.400 0.032 0.000 0.753 79 E CB 1.283 31.004 29.700 0.036 0.000 1.213 79 E HN 0.411 nan 8.360 nan 0.000 0.432 80 N N 3.143 121.866 118.700 0.038 0.000 2.354 80 N HA 0.516 5.256 4.740 -0.001 0.000 0.287 80 N C -1.156 174.378 175.510 0.040 0.000 1.016 80 N CA -0.320 52.755 53.050 0.042 0.000 0.871 80 N CB 1.440 39.946 38.487 0.033 0.000 1.299 80 N HN 0.411 nan 8.380 nan 0.000 0.482 81 I N 1.217 121.815 120.570 0.047 0.000 2.512 81 I HA 0.232 4.402 4.170 -0.001 0.000 0.287 81 I C -0.116 175.989 176.117 -0.020 0.000 1.069 81 I CA -0.630 60.690 61.300 0.033 0.000 1.056 81 I CB 2.046 40.111 38.000 0.108 0.000 1.229 81 I HN 0.212 nan 8.210 nan 0.000 0.429 82 E N 4.923 125.085 120.200 -0.064 0.000 2.301 82 E HA 0.592 4.942 4.350 -0.001 0.000 0.275 82 E C -1.056 175.410 176.600 -0.223 0.000 1.030 82 E CA -0.471 55.858 56.400 -0.118 0.000 0.852 82 E CB 2.761 32.411 29.700 -0.083 0.000 1.060 82 E HN 0.210 nan 8.360 nan 0.000 0.401 83 V N 1.292 120.997 119.914 -0.349 0.000 2.891 83 V HA 0.535 4.654 4.120 -0.001 0.000 0.304 83 V C -0.514 175.272 176.094 -0.513 0.000 1.171 83 V CA -0.654 61.355 62.300 -0.485 0.000 0.943 83 V CB 2.421 33.927 31.823 -0.528 0.000 1.037 83 V HN 0.771 nan 8.190 nan 0.000 0.427 84 G N 2.224 110.852 108.800 -0.286 0.000 2.544 84 G HA2 0.641 4.601 3.960 -0.001 0.000 0.313 84 G HA3 0.641 4.601 3.960 -0.001 0.000 0.313 84 G C 0.161 175.078 174.900 0.028 0.000 1.316 84 G CA 0.245 45.286 45.100 -0.098 0.000 0.944 84 G HN 1.156 nan 8.290 nan 0.000 0.489 85 A N 2.185 125.106 122.820 0.169 0.000 2.390 85 A HA 0.473 4.792 4.320 -0.001 0.000 0.232 85 A C 1.174 178.885 177.584 0.211 0.000 1.233 85 A CA 0.345 52.531 52.037 0.247 0.000 0.907 85 A CB 0.270 19.506 19.000 0.392 0.000 0.967 85 A HN 0.545 nan 8.150 nan 0.000 0.512 86 T N -0.876 113.787 114.554 0.182 0.000 2.943 86 T HA 0.416 4.766 4.350 -0.001 0.000 0.284 86 T C -0.580 174.235 174.700 0.192 0.000 1.015 86 T CA -0.270 61.934 62.100 0.174 0.000 1.042 86 T CB 0.762 69.719 68.868 0.149 0.000 1.055 86 T HN 0.177 nan 8.240 nan 0.000 0.500 87 Y N 4.138 124.467 120.300 0.049 0.000 2.632 87 Y HA 0.200 4.749 4.550 -0.000 0.000 0.329 87 Y C -1.638 174.286 175.900 0.041 0.000 1.174 87 Y CA -1.856 56.260 58.100 0.026 0.000 1.469 87 Y CB 0.098 38.547 38.460 -0.018 0.000 1.242 87 Y HN 0.378 nan 8.280 nan 0.000 0.540 88 P HA -0.003 nan 4.420 nan 0.000 0.272 88 P C -0.816 176.490 177.300 0.009 0.000 1.223 88 P CA -0.324 62.747 63.100 -0.048 0.000 0.784 88 P CB 0.605 32.155 31.700 -0.249 0.000 0.923 89 N N 2.076 120.857 118.700 0.134 0.000 2.401 89 N HA 0.056 4.796 4.740 -0.001 0.000 0.255 89 N C 0.643 176.263 175.510 0.182 0.000 1.110 89 N CA 0.011 53.145 53.050 0.140 0.000 0.949 89 N CB -0.186 38.375 38.487 0.123 0.000 1.110 89 N HN 0.317 nan 8.380 nan 0.000 0.490 90 L N 2.387 123.685 121.223 0.125 0.000 2.478 90 L HA -0.066 4.273 4.340 -0.001 0.000 0.223 90 L C 2.266 179.239 176.870 0.172 0.000 1.140 90 L CA 0.466 55.394 54.840 0.146 0.000 0.842 90 L CB -0.332 41.756 42.059 0.049 0.000 0.953 90 L HN 0.634 nan 8.230 nan 0.000 0.452 91 S N 0.421 116.198 115.700 0.128 0.000 2.370 91 S HA -0.240 4.230 4.470 -0.001 0.000 0.226 91 S C 1.893 176.551 174.600 0.096 0.000 1.033 91 S CA 1.150 59.409 58.200 0.098 0.000 1.011 91 S CB -0.228 63.015 63.200 0.071 0.000 0.852 91 S HN 0.447 nan 8.310 nan 0.000 0.457 92 K N -0.152 120.308 120.400 0.100 0.000 2.155 92 K HA 0.060 4.379 4.320 -0.001 0.000 0.203 92 K C 0.240 176.843 176.600 0.006 0.000 1.052 92 K CA 0.401 56.702 56.287 0.024 0.000 0.948 92 K CB -0.345 32.132 32.500 -0.039 0.000 0.728 92 K HN 0.397 nan 8.250 nan 0.000 0.448 93 Y N 2.217 122.524 120.300 0.012 0.000 2.607 93 Y HA -0.146 4.404 4.550 -0.001 0.000 0.348 93 Y C 1.791 177.708 175.900 0.027 0.000 1.261 93 Y CA 0.568 58.677 58.100 0.015 0.000 1.480 93 Y CB 0.399 38.871 38.460 0.019 0.000 1.358 93 Y HN 0.039 nan 8.280 nan 0.000 0.630 94 E N 0.026 120.325 120.200 0.165 0.000 2.057 94 E HA -0.031 4.319 4.350 -0.001 0.000 0.190 94 E C -0.523 176.131 176.600 0.090 0.000 0.969 94 E CA 0.994 57.443 56.400 0.083 0.000 0.812 94 E CB 0.464 30.197 29.700 0.055 0.000 0.777 94 E HN 0.507 nan 8.360 nan 0.000 0.455 95 D N -1.824 118.640 120.400 0.106 0.000 2.242 95 D HA -0.057 4.583 4.640 -0.001 0.000 0.153 95 D C -1.665 174.653 176.300 0.030 0.000 0.952 95 D CA -0.280 53.770 54.000 0.082 0.000 1.009 95 D CB -0.092 40.738 40.800 0.049 0.000 4.090 95 D HN -0.042 nan 8.370 nan 0.000 0.505 96 Y N 2.847 123.091 120.300 -0.094 0.000 2.805 96 Y HA 0.177 4.726 4.550 -0.001 0.000 0.337 96 Y C 0.255 175.966 175.900 -0.316 0.000 1.252 96 Y CA 0.359 58.309 58.100 -0.249 0.000 1.515 96 Y CB 0.422 38.741 38.460 -0.234 0.000 1.305 96 Y HN 0.282 nan 8.280 nan 0.000 0.600 97 N N 4.984 123.035 118.700 -1.081 0.000 2.446 97 N HA 0.115 4.855 4.740 -0.001 0.000 0.265 97 N C -0.008 174.686 175.510 -1.360 0.000 0.975 97 N CA -0.271 52.175 53.050 -1.007 0.000 0.928 97 N CB 0.818 38.608 38.487 -1.160 0.000 1.160 97 N HN 0.801 nan 8.380 nan 0.000 0.495 98 E N 2.140 121.795 120.200 -0.908 0.000 2.216 98 E HA -0.029 4.320 4.350 -0.001 0.000 0.192 98 E C 1.197 177.592 176.600 -0.342 0.000 0.988 98 E CA 0.700 56.699 56.400 -0.669 0.000 0.834 98 E CB 0.198 29.777 29.700 -0.202 0.000 0.772 98 E HN 0.657 nan 8.360 nan 0.000 0.479 99 A N 1.833 124.488 122.820 -0.276 0.000 1.898 99 A HA -0.104 4.216 4.320 -0.001 0.000 0.214 99 A C 1.251 178.775 177.584 -0.100 0.000 1.183 99 A CA 1.103 53.062 52.037 -0.129 0.000 0.622 99 A CB 0.065 19.010 19.000 -0.091 0.000 0.824 99 A HN -0.031 nan 8.150 nan 0.000 0.444 100 D N 0.165 120.512 120.400 -0.088 0.000 2.738 100 D HA 0.213 4.853 4.640 -0.001 0.000 0.246 100 D C -0.577 175.803 176.300 0.134 0.000 1.270 100 D CA -0.027 54.017 54.000 0.072 0.000 0.833 100 D CB -0.144 40.842 40.800 0.311 0.000 1.040 100 D HN 0.260 nan 8.370 nan 0.000 0.487 101 D N 1.171 121.490 120.400 -0.136 0.000 2.829 101 D HA -0.268 4.372 4.640 -0.001 0.000 0.219 101 D C -1.017 175.411 176.300 0.213 0.000 1.239 101 D CA 1.065 55.072 54.000 0.012 0.000 0.685 101 D CB -1.016 39.854 40.800 0.118 0.000 0.950 101 D HN 0.458 nan 8.370 nan 0.000 0.398 102 Y N -2.006 118.294 120.300 -0.001 0.000 2.670 102 Y HA 0.708 5.258 4.550 -0.001 0.000 0.334 102 Y C -0.972 174.999 175.900 0.118 0.000 1.185 102 Y CA -1.116 57.074 58.100 0.150 0.000 1.053 102 Y CB 0.998 39.548 38.460 0.149 0.000 1.298 102 Y HN -0.006 nan 8.280 nan 0.000 0.459 103 Q N 1.788 121.717 119.800 0.215 0.000 2.377 103 Q HA 0.694 5.033 4.340 -0.001 0.000 0.279 103 Q C -1.646 174.574 176.000 0.368 0.000 1.049 103 Q CA -0.952 54.990 55.803 0.232 0.000 0.825 103 Q CB 3.646 32.525 28.738 0.236 0.000 1.401 103 Q HN 0.812 nan 8.270 nan 0.000 0.404 104 L N -0.154 121.269 121.223 0.332 0.000 2.256 104 L HA 0.899 5.238 4.340 -0.001 0.000 0.261 104 L C -0.400 176.389 176.870 -0.135 0.000 1.022 104 L CA -1.004 53.932 54.840 0.159 0.000 0.828 104 L CB 2.028 44.139 42.059 0.087 0.000 1.374 104 L HN 0.795 nan 8.230 nan 0.000 0.436 105 C N -1.118 117.962 119.300 -0.366 0.000 3.292 105 C HA 0.670 5.129 4.460 -0.001 0.000 0.338 105 C C 1.031 175.845 174.990 -0.295 0.000 1.323 105 C CA 0.100 58.833 59.018 -0.475 0.000 1.232 105 C CB 1.211 28.419 27.740 -0.886 0.000 1.517 105 C HN 0.999 nan 8.230 nan 0.000 0.470 106 A N 1.013 123.705 122.820 -0.213 0.000 2.066 106 A HA 0.215 4.534 4.320 -0.001 0.000 0.218 106 A C 0.544 178.042 177.584 -0.144 0.000 1.157 106 A CA 1.396 53.348 52.037 -0.142 0.000 0.670 106 A CB -0.296 18.644 19.000 -0.100 0.000 0.804 106 A HN 0.895 nan 8.150 nan 0.000 0.453 107 D N -1.233 119.053 120.400 -0.190 0.000 2.374 107 D HA 0.585 5.225 4.640 -0.001 0.000 0.239 107 D C -0.786 175.443 176.300 -0.118 0.000 0.991 107 D CA -0.169 53.752 54.000 -0.131 0.000 0.960 107 D CB 1.616 42.361 40.800 -0.091 0.000 1.284 107 D HN 0.129 nan 8.370 nan 0.000 0.512 108 I N 0.908 121.443 120.570 -0.059 0.000 2.465 108 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 108 I C -0.390 175.733 176.117 0.010 0.000 1.014 108 I CA -0.844 60.447 61.300 -0.015 0.000 1.093 108 I CB 1.987 39.968 38.000 -0.032 0.000 1.267 108 I HN -0.001 nan 8.210 nan 0.000 0.431 109 D N 5.841 126.266 120.400 0.041 0.000 2.256 109 D HA 0.142 4.782 4.640 -0.001 0.000 0.250 109 D C -0.294 176.049 176.300 0.072 0.000 1.093 109 D CA 0.276 54.308 54.000 0.053 0.000 0.882 109 D CB 1.322 42.160 40.800 0.064 0.000 1.185 109 D HN 0.519 nan 8.370 nan 0.000 0.437 110 D N 0.666 121.115 120.400 0.080 0.000 2.947 110 D HA -0.162 4.478 4.640 -0.001 0.000 0.224 110 D C 0.036 176.429 176.300 0.155 0.000 1.132 110 D CA 0.594 54.666 54.000 0.121 0.000 0.801 110 D CB -1.258 39.624 40.800 0.137 0.000 1.097 110 D HN 0.439 nan 8.370 nan 0.000 0.431 111 K N -0.016 120.442 120.400 0.097 0.000 2.524 111 K HA 0.223 4.542 4.320 -0.001 0.000 0.279 111 K C 0.515 177.229 176.600 0.190 0.000 0.993 111 K CA 0.573 56.898 56.287 0.063 0.000 1.030 111 K CB 0.246 32.762 32.500 0.026 0.000 0.891 111 K HN 0.234 nan 8.250 nan 0.000 0.488 112 F N -1.379 118.594 119.950 0.038 0.000 2.692 112 F HA 0.492 5.018 4.527 -0.001 0.000 0.320 112 F C -0.639 175.188 175.800 0.045 0.000 1.123 112 F CA -1.075 56.949 58.000 0.040 0.000 0.961 112 F CB 1.507 40.534 39.000 0.045 0.000 1.383 112 F HN 0.122 nan 8.300 nan 0.000 0.483 113 T N 1.766 116.479 114.554 0.265 0.000 2.809 113 T HA 0.613 4.962 4.350 -0.001 0.000 0.284 113 T C -1.174 173.643 174.700 0.196 0.000 0.992 113 T CA -0.472 61.705 62.100 0.128 0.000 0.957 113 T CB 1.422 70.353 68.868 0.104 0.000 0.942 113 T HN 0.578 nan 8.240 nan 0.000 0.439 114 V N 3.757 123.756 119.914 0.142 0.000 2.547 114 V HA 0.519 4.639 4.120 -0.001 0.000 0.299 114 V C 0.322 176.481 176.094 0.107 0.000 1.040 114 V CA -0.573 61.828 62.300 0.168 0.000 0.913 114 V CB 2.127 34.062 31.823 0.187 0.000 0.992 114 V HN 0.895 nan 8.190 nan 0.000 0.449 115 T N 6.308 120.914 114.554 0.087 0.000 2.756 115 T HA 0.459 4.809 4.350 -0.001 0.000 0.290 115 T C -0.198 174.529 174.700 0.045 0.000 0.985 115 T CA -0.457 61.679 62.100 0.060 0.000 0.955 115 T CB 0.634 69.531 68.868 0.049 0.000 0.930 115 T HN 0.328 nan 8.240 nan 0.000 0.451 116 M N 4.284 123.909 119.600 0.043 0.000 2.144 116 M HA 0.424 4.904 4.480 -0.001 0.000 0.356 116 M C 0.237 176.551 176.300 0.023 0.000 1.217 116 M CA -0.411 54.907 55.300 0.031 0.000 1.087 116 M CB 0.673 33.297 32.600 0.041 0.000 1.609 116 M HN 0.352 nan 8.290 nan 0.000 0.467 117 K N 3.221 123.629 120.400 0.014 0.000 2.306 117 K HA 0.706 5.026 4.320 -0.001 0.000 0.236 117 K C -2.600 174.005 176.600 0.008 0.000 1.013 117 K CA -1.764 54.530 56.287 0.011 0.000 0.857 117 K CB 1.170 33.675 32.500 0.008 0.000 1.214 117 K HN 0.248 nan 8.250 nan 0.000 0.449 118 P HA 0.150 nan 4.420 nan 0.000 0.272 118 P C -0.742 176.558 177.300 0.000 0.000 1.230 118 P CA -0.054 63.047 63.100 0.001 0.000 0.788 118 P CB 0.373 32.071 31.700 -0.003 0.000 0.949 119 K N -1.866 118.532 120.400 -0.002 0.000 3.467 119 K HA -0.157 4.163 4.320 -0.001 0.000 0.309 119 K C -0.193 176.429 176.600 0.036 0.000 1.350 119 K CA 0.731 57.018 56.287 -0.000 0.000 0.934 119 K CB -1.507 30.988 32.500 -0.008 0.000 1.312 119 K HN 0.490 nan 8.250 nan 0.000 0.461 120 M N 0.911 120.540 119.600 0.047 0.000 2.393 120 M HA 0.511 4.991 4.480 -0.001 0.000 0.316 120 M C -0.996 175.361 176.300 0.095 0.000 1.087 120 M CA -0.904 54.411 55.300 0.026 0.000 0.937 120 M CB 1.461 34.053 32.600 -0.015 0.000 1.668 120 M HN 0.090 nan 8.290 nan 0.000 0.438 121 F N 1.395 121.283 119.950 -0.105 0.000 2.561 121 F HA 0.893 5.420 4.527 -0.001 0.000 0.313 121 F C -1.152 174.540 175.800 -0.181 0.000 1.126 121 F CA -1.137 56.780 58.000 -0.138 0.000 0.918 121 F CB 0.942 39.857 39.000 -0.141 0.000 1.199 121 F HN 0.504 nan 8.300 nan 0.000 0.444 122 A N 3.528 126.244 122.820 -0.173 0.000 2.271 122 A HA 0.751 5.071 4.320 -0.001 0.000 0.317 122 A C -1.015 176.200 177.584 -0.616 0.000 1.245 122 A CA -0.815 50.911 52.037 -0.519 0.000 0.857 122 A CB 0.869 19.428 19.000 -0.735 0.000 1.175 122 A HN 0.779 nan 8.150 nan 0.000 0.512 123 V N 2.095 121.686 119.914 -0.539 0.000 2.439 123 V HA 0.505 4.625 4.120 -0.001 0.000 0.282 123 V C -0.931 174.765 176.094 -0.664 0.000 1.039 123 V CA -0.231 61.775 62.300 -0.490 0.000 0.913 123 V CB 0.409 31.996 31.823 -0.394 0.000 0.983 123 V HN 0.642 nan 8.190 nan 0.000 0.460 124 F N 3.950 123.723 119.950 -0.296 0.000 2.445 124 F HA 0.618 5.145 4.527 -0.001 0.000 0.348 124 F C -0.051 175.656 175.800 -0.155 0.000 1.125 124 F CA -0.974 56.907 58.000 -0.198 0.000 0.983 124 F CB 0.812 39.686 39.000 -0.210 0.000 1.198 124 F HN 0.384 nan 8.300 nan 0.000 0.436 125 Y N 2.315 122.770 120.300 0.258 0.000 2.281 125 Y HA 0.385 4.934 4.550 -0.001 0.000 0.337 125 Y C -1.938 174.110 175.900 0.247 0.000 1.304 125 Y CA -2.609 55.627 58.100 0.226 0.000 1.465 125 Y CB -0.202 38.368 38.460 0.184 0.000 1.350 125 Y HN 0.375 nan 8.280 nan 0.000 0.575 126 P HA -0.098 nan 4.420 nan 0.000 0.264 126 P C -1.010 176.478 177.300 0.314 0.000 1.179 126 P CA 1.016 64.270 63.100 0.257 0.000 0.763 126 P CB -0.046 31.836 31.700 0.304 0.000 0.806 127 Y N -1.299 119.012 120.300 0.018 0.000 4.929 127 Y HA -0.233 4.316 4.550 -0.000 0.000 0.252 127 Y C 0.362 176.184 175.900 -0.130 0.000 0.950 127 Y CA 0.567 58.553 58.100 -0.190 0.000 1.935 127 Y CB -2.537 35.734 38.460 -0.316 0.000 1.440 127 Y HN 0.439 nan 8.280 nan 0.000 0.567 128 E N 3.611 123.881 120.200 0.116 0.000 2.070 128 E HA 0.172 4.522 4.350 -0.001 0.000 0.282 128 E C -2.197 174.394 176.600 -0.015 0.000 1.104 128 E CA -1.847 54.611 56.400 0.096 0.000 0.876 128 E CB 0.538 30.377 29.700 0.231 0.000 1.055 128 E HN 0.088 nan 8.360 nan 0.000 0.401 129 P HA -0.004 nan 4.420 nan 0.000 0.271 129 P C -0.933 176.233 177.300 -0.223 0.000 1.216 129 P CA 0.206 63.211 63.100 -0.158 0.000 0.776 129 P CB 0.757 32.446 31.700 -0.018 0.000 0.881 130 H N -0.268 118.595 119.070 -0.345 0.000 3.046 130 H HA 0.502 5.057 4.556 -0.001 0.000 0.361 130 H C -1.271 173.896 175.328 -0.267 0.000 1.235 130 H CA -1.072 54.693 56.048 -0.471 0.000 1.146 130 H CB 1.641 30.861 29.762 -0.903 0.000 1.859 130 H HN 0.325 nan 8.280 nan 0.000 0.548 131 K N 2.223 122.554 120.400 -0.115 0.000 2.803 131 K HA 0.223 4.543 4.320 -0.001 0.000 0.229 131 K C -2.882 173.705 176.600 -0.023 0.000 1.084 131 K CA -1.688 54.553 56.287 -0.078 0.000 1.063 131 K CB 2.049 34.498 32.500 -0.084 0.000 1.254 131 K HN 0.289 nan 8.250 nan 0.000 0.551 132 P HA -0.044 nan 4.420 nan 0.000 0.219 132 P C 0.440 177.749 177.300 0.015 0.000 1.501 132 P CA 0.138 63.261 63.100 0.039 0.000 1.124 132 P CB -0.454 31.280 31.700 0.057 0.000 1.848 133 C N -0.266 119.036 119.300 0.003 0.000 2.403 133 C HA -0.166 4.293 4.460 -0.001 0.000 0.277 133 C C 1.453 176.446 174.990 0.004 0.000 1.248 133 C CA 0.671 59.687 59.018 -0.003 0.000 1.762 133 C CB -1.225 26.512 27.740 -0.005 0.000 2.014 133 C HN 0.692 nan 8.230 nan 0.000 0.486 134 C N 1.373 120.681 119.300 0.013 0.000 2.239 134 C HA -0.104 4.356 4.460 -0.001 0.000 0.235 134 C C 0.558 175.554 174.990 0.011 0.000 1.046 134 C CA -0.093 58.934 59.018 0.015 0.000 2.904 134 C CB -2.496 25.253 27.740 0.014 0.000 1.709 134 C HN 0.453 nan 8.230 nan 0.000 0.325 144 K N 6.208 126.612 120.400 0.008 0.000 2.426 144 K HA 0.639 4.958 4.320 -0.001 0.000 0.254 144 K C -1.248 175.355 176.600 0.005 0.000 0.936 144 K CA -0.681 55.609 56.287 0.006 0.000 0.801 144 K CB 2.854 35.355 32.500 0.001 0.000 1.139 144 K HN 0.655 nan 8.250 nan 0.000 0.424 145 K N 2.636 123.041 120.400 0.008 0.000 2.499 145 K HA 0.587 4.907 4.320 -0.001 0.000 0.277 145 K C -1.704 174.897 176.600 0.002 0.000 1.025 145 K CA -1.034 55.257 56.287 0.006 0.000 0.900 145 K CB 1.604 34.116 32.500 0.019 0.000 1.494 145 K HN 0.425 nan 8.250 nan 0.000 0.442 146 L N 0.806 122.027 121.223 -0.004 0.000 2.388 146 L HA 0.648 4.987 4.340 -0.001 0.000 0.264 146 L C -1.772 175.096 176.870 -0.002 0.000 0.998 146 L CA -0.977 53.855 54.840 -0.014 0.000 0.817 146 L CB 2.454 44.489 42.059 -0.040 0.000 1.338 146 L HN 0.551 nan 8.230 nan 0.000 0.414 147 V N 4.289 124.202 119.914 -0.002 0.000 2.482 147 V HA 0.370 4.489 4.120 -0.001 0.000 0.295 147 V C -0.440 175.620 176.094 -0.057 0.000 1.026 147 V CA -0.643 61.649 62.300 -0.013 0.000 0.856 147 V CB 1.928 33.759 31.823 0.014 0.000 1.001 147 V HN 0.463 nan 8.190 nan 0.000 0.424 148 V N 5.040 124.905 119.914 -0.082 0.000 2.461 148 V HA 0.362 4.482 4.120 -0.001 0.000 0.275 148 V C 0.186 176.174 176.094 -0.176 0.000 1.047 148 V CA -0.625 61.597 62.300 -0.130 0.000 0.955 148 V CB 1.380 33.135 31.823 -0.112 0.000 0.988 148 V HN 0.774 nan 8.190 nan 0.000 0.471 149 K N 3.605 123.812 120.400 -0.321 0.000 2.211 149 K HA 0.691 5.011 4.320 -0.001 0.000 0.275 149 K C -1.097 175.426 176.600 -0.128 0.000 1.024 149 K CA -0.185 55.916 56.287 -0.310 0.000 0.887 149 K CB 1.687 33.758 32.500 -0.716 0.000 1.084 149 K HN 0.482 nan 8.250 nan 0.000 0.463 150 V N 6.045 125.970 119.914 0.018 0.000 2.668 150 V HA 0.385 4.505 4.120 -0.001 0.000 0.304 150 V C -2.482 173.576 176.094 -0.061 0.000 1.071 150 V CA -1.965 60.315 62.300 -0.033 0.000 0.894 150 V CB 2.134 33.930 31.823 -0.045 0.000 1.008 150 V HN 0.703 nan 8.190 nan 0.000 0.425 151 P HA 0.203 nan 4.420 nan 0.000 0.282 151 P C 0.816 178.047 177.300 -0.115 0.000 1.262 151 P CA 0.012 62.899 63.100 -0.355 0.000 0.773 151 P CB 1.584 33.012 31.700 -0.454 0.000 0.879 152 V N 3.856 123.752 119.914 -0.031 0.000 2.594 152 V HA -0.228 3.892 4.120 -0.001 0.000 0.253 152 V C 2.235 178.349 176.094 0.033 0.000 1.069 152 V CA 1.420 63.761 62.300 0.068 0.000 1.082 152 V CB -1.327 30.570 31.823 0.124 0.000 0.680 152 V HN 0.555 nan 8.190 nan 0.000 0.469 153 K N 0.368 120.764 120.400 -0.007 0.000 2.304 153 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 153 K C 1.770 178.368 176.600 -0.004 0.000 1.044 153 K CA 1.450 57.732 56.287 -0.009 0.000 0.932 153 K CB -0.304 32.177 32.500 -0.030 0.000 0.735 153 K HN 0.492 nan 8.250 nan 0.000 0.468 154 L N -0.319 120.901 121.223 -0.005 0.000 2.556 154 L HA 0.171 4.510 4.340 -0.001 0.000 0.226 154 L C 1.344 178.229 176.870 0.024 0.000 1.089 154 L CA -0.291 54.548 54.840 -0.001 0.000 0.864 154 L CB 0.058 42.106 42.059 -0.019 0.000 1.067 154 L HN 0.004 nan 8.230 nan 0.000 0.477 155 I N 0.000 120.602 120.570 0.053 0.000 2.984 155 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 155 I CA 0.000 61.346 61.300 0.077 0.000 1.566 155 I CB 0.000 38.095 38.000 0.158 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494