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 1fzi_1_E DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAQLN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VH 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.845 176.870 -0.042 0.000 1.165 4 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 4 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 5 G N -0.206 108.556 108.800 -0.062 0.000 2.343 5 G HA2 0.307 4.267 3.960 -0.000 0.000 0.298 5 G HA3 0.307 4.267 3.960 -0.000 0.000 0.298 5 G C -0.338 174.479 174.900 -0.139 0.000 1.644 5 G CA -0.587 44.464 45.100 -0.083 0.000 0.958 5 G HN 0.519 nan 8.290 nan 0.000 0.702 6 I N -0.148 120.305 120.570 -0.195 0.000 2.233 6 I HA -0.029 4.141 4.170 -0.000 0.000 0.243 6 I C 2.183 178.027 176.117 -0.456 0.000 1.093 6 I CA 1.179 62.270 61.300 -0.347 0.000 1.380 6 I CB -0.056 37.654 38.000 -0.484 0.000 1.067 6 I HN 0.670 nan 8.210 nan 0.000 0.413 7 H N -0.653 118.311 119.070 -0.177 0.000 2.595 7 H HA 0.191 4.747 4.556 -0.000 0.000 0.265 7 H C 0.303 175.417 175.328 -0.356 0.000 0.953 7 H CA 0.273 56.162 56.048 -0.265 0.000 1.197 7 H CB 0.402 30.061 29.762 -0.173 0.000 1.438 7 H HN 0.229 nan 8.280 nan 0.000 0.531 8 S N 1.000 116.603 115.700 -0.161 0.000 2.575 8 S HA 0.555 5.025 4.470 -0.000 0.000 0.278 8 S C -0.952 173.568 174.600 -0.133 0.000 1.139 8 S CA -1.034 57.059 58.200 -0.179 0.000 0.954 8 S CB 2.400 65.545 63.200 -0.092 0.000 1.054 8 S HN 0.515 nan 8.310 nan 0.000 0.483 9 N N -0.036 118.590 118.700 -0.124 0.000 3.185 9 N HA 0.350 5.089 4.740 -0.000 0.000 0.238 9 N C -0.602 174.895 175.510 -0.022 0.000 1.451 9 N CA -0.807 52.203 53.050 -0.066 0.000 0.888 9 N CB -0.114 38.329 38.487 -0.073 0.000 1.413 9 N HN 0.246 nan 8.380 nan 0.000 0.511 10 D N -0.274 120.128 120.400 0.004 0.000 2.149 10 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 10 D C 1.087 177.430 176.300 0.072 0.000 0.990 10 D CA 2.004 56.023 54.000 0.031 0.000 0.839 10 D CB -0.423 40.394 40.800 0.029 0.000 0.948 10 D HN 0.679 nan 8.370 nan 0.000 0.460 11 T N 0.821 115.427 114.554 0.087 0.000 2.674 11 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 11 T C 2.045 176.904 174.700 0.265 0.000 1.039 11 T CA 0.986 63.194 62.100 0.180 0.000 1.150 11 T CB -0.067 68.889 68.868 0.146 0.000 0.864 11 T HN 0.149 nan 8.240 nan 0.000 0.427 12 R N 0.828 121.414 120.500 0.143 0.000 2.091 12 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 12 R C 2.267 178.724 176.300 0.262 0.000 1.136 12 R CA 1.531 57.741 56.100 0.183 0.000 0.959 12 R CB -0.309 29.865 30.300 -0.210 0.000 0.856 12 R HN 0.361 nan 8.270 nan 0.000 0.437 13 D N 0.495 120.981 120.400 0.143 0.000 2.097 13 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 13 D C 1.842 178.222 176.300 0.132 0.000 0.989 13 D CA 1.615 55.691 54.000 0.126 0.000 0.827 13 D CB -0.362 40.477 40.800 0.065 0.000 0.966 13 D HN 0.228 nan 8.370 nan 0.000 0.456 14 A N 0.049 122.940 122.820 0.118 0.000 1.908 14 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 14 A C 2.163 179.732 177.584 -0.024 0.000 1.181 14 A CA 1.401 53.453 52.037 0.026 0.000 0.627 14 A CB -1.220 17.778 19.000 -0.004 0.000 0.818 14 A HN 0.315 nan 8.150 nan 0.000 0.445 15 W N -0.582 120.774 121.300 0.092 0.000 2.418 15 W HA -0.048 4.612 4.660 -0.000 0.000 0.292 15 W C 2.317 178.874 176.519 0.063 0.000 1.213 15 W CA 1.239 58.636 57.345 0.088 0.000 1.283 15 W CB -0.409 29.123 29.460 0.120 0.000 1.119 15 W HN 0.123 nan 8.180 nan 0.000 0.542 16 V N 0.623 120.713 119.914 0.294 0.000 2.295 16 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 16 V C 2.065 178.213 176.094 0.089 0.000 1.049 16 V CA 2.292 64.703 62.300 0.185 0.000 1.024 16 V CB -1.053 30.898 31.823 0.213 0.000 0.648 16 V HN 0.251 nan 8.190 nan 0.000 0.447 17 N N 0.496 119.231 118.700 0.059 0.000 2.120 17 N HA -0.222 4.517 4.740 -0.000 0.000 0.188 17 N C 1.843 177.334 175.510 -0.031 0.000 1.024 17 N CA 1.939 54.993 53.050 0.007 0.000 0.852 17 N CB -0.283 38.199 38.487 -0.008 0.000 1.003 17 N HN 0.484 nan 8.380 nan 0.000 0.424 18 K N 0.236 120.588 120.400 -0.080 0.000 2.009 18 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 18 K C 1.974 178.541 176.600 -0.055 0.000 1.049 18 K CA 1.510 57.713 56.287 -0.140 0.000 0.929 18 K CB -0.251 32.028 32.500 -0.367 0.000 0.714 18 K HN 0.247 nan 8.250 nan 0.000 0.440 19 I N 1.145 121.721 120.570 0.010 0.000 2.286 19 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 19 I C 2.347 178.461 176.117 -0.004 0.000 1.115 19 I CA 1.075 62.389 61.300 0.023 0.000 1.392 19 I CB -0.371 37.651 38.000 0.036 0.000 1.065 19 I HN 0.277 nan 8.210 nan 0.000 0.418 20 A N -0.061 122.757 122.820 -0.003 0.000 2.186 20 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 20 A C 2.090 179.665 177.584 -0.014 0.000 1.159 20 A CA 1.293 53.325 52.037 -0.008 0.000 0.680 20 A CB -0.282 18.717 19.000 -0.002 0.000 0.787 20 A HN 0.423 nan 8.150 nan 0.000 0.467 21 Q N -0.691 119.098 119.800 -0.018 0.000 2.392 21 Q HA 0.246 4.586 4.340 -0.000 0.000 0.203 21 Q C 0.033 176.025 176.000 -0.013 0.000 0.917 21 Q CA 0.183 55.975 55.803 -0.018 0.000 0.939 21 Q CB 0.008 28.731 28.738 -0.026 0.000 1.063 21 Q HN 0.620 nan 8.270 nan 0.000 0.516 22 L N 2.004 123.220 121.223 -0.012 0.000 2.319 22 L HA 0.162 4.502 4.340 -0.000 0.000 0.280 22 L C 0.943 177.805 176.870 -0.013 0.000 1.099 22 L CA -0.184 54.650 54.840 -0.009 0.000 0.828 22 L CB 0.409 42.464 42.059 -0.007 0.000 1.150 22 L HN -0.031 nan 8.230 nan 0.000 0.442 23 N N 0.462 119.157 118.700 -0.008 0.000 2.273 23 N HA 0.033 4.773 4.740 -0.000 0.000 0.192 23 N C 0.416 175.922 175.510 -0.007 0.000 1.132 23 N CA 0.266 53.311 53.050 -0.009 0.000 0.887 23 N CB 0.857 39.342 38.487 -0.004 0.000 1.048 23 N HN 0.692 nan 8.380 nan 0.000 0.490 24 T N -2.133 112.419 114.554 -0.004 0.000 2.912 24 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 24 T C 1.137 175.829 174.700 -0.014 0.000 1.030 24 T CA -0.734 61.366 62.100 -0.000 0.000 1.020 24 T CB 1.891 70.769 68.868 0.016 0.000 1.056 24 T HN -0.165 nan 8.240 nan 0.000 0.480 25 L N 0.718 121.927 121.223 -0.024 0.000 2.042 25 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 25 L C 2.414 179.251 176.870 -0.055 0.000 1.076 25 L CA 1.914 56.713 54.840 -0.068 0.000 0.749 25 L CB -0.489 41.523 42.059 -0.079 0.000 0.893 25 L HN 0.773 nan 8.230 nan 0.000 0.432 26 E N 0.148 120.353 120.200 0.009 0.000 2.051 26 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 26 E C 2.118 178.761 176.600 0.072 0.000 0.991 26 E CA 0.947 57.383 56.400 0.060 0.000 0.799 26 E CB -0.137 29.623 29.700 0.100 0.000 0.748 26 E HN 0.396 nan 8.360 nan 0.000 0.449 27 K N 0.600 121.029 120.400 0.048 0.000 2.057 27 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 27 K C 2.067 178.695 176.600 0.045 0.000 1.050 27 K CA 1.051 57.370 56.287 0.052 0.000 0.935 27 K CB -0.476 32.045 32.500 0.035 0.000 0.715 27 K HN 0.091 nan 8.250 nan 0.000 0.439 28 A N 1.506 124.331 122.820 0.008 0.000 1.877 28 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 28 A C 2.440 180.012 177.584 -0.021 0.000 1.186 28 A CA 2.122 54.151 52.037 -0.014 0.000 0.620 28 A CB -0.664 18.304 19.000 -0.054 0.000 0.822 28 A HN 0.290 nan 8.150 nan 0.000 0.443 29 A N -0.290 122.489 122.820 -0.069 0.000 1.902 29 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 29 A C 1.923 179.589 177.584 0.136 0.000 1.181 29 A CA 1.677 53.629 52.037 -0.141 0.000 0.623 29 A CB -0.568 18.106 19.000 -0.543 0.000 0.818 29 A HN 0.635 nan 8.150 nan 0.000 0.443 30 E N -1.021 119.323 120.200 0.241 0.000 2.058 30 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 30 E C 2.061 178.771 176.600 0.184 0.000 0.997 30 E CA 1.529 58.091 56.400 0.270 0.000 0.801 30 E CB -0.259 29.558 29.700 0.194 0.000 0.746 30 E HN 0.721 nan 8.360 nan 0.000 0.450 31 M N 0.644 120.334 119.600 0.150 0.000 2.117 31 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 31 M C 2.236 178.660 176.300 0.206 0.000 1.065 31 M CA 1.082 56.490 55.300 0.179 0.000 1.114 31 M CB 0.040 32.738 32.600 0.163 0.000 1.361 31 M HN 0.143 nan 8.290 nan 0.000 0.408 32 L N 0.723 122.023 121.223 0.128 0.000 2.046 32 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 32 L C 2.300 179.263 176.870 0.155 0.000 1.077 32 L CA 1.957 56.854 54.840 0.095 0.000 0.747 32 L CB -0.806 41.246 42.059 -0.012 0.000 0.896 32 L HN 0.301 nan 8.230 nan 0.000 0.432 33 K N -1.163 119.333 120.400 0.159 0.000 2.057 33 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 33 K C 2.220 178.879 176.600 0.098 0.000 1.050 33 K CA 1.552 57.913 56.287 0.123 0.000 0.935 33 K CB -0.055 32.536 32.500 0.152 0.000 0.715 33 K HN 0.311 nan 8.250 nan 0.000 0.439 34 Q N 0.104 119.981 119.800 0.127 0.000 2.119 34 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 34 Q C 1.701 177.773 176.000 0.120 0.000 0.972 34 Q CA 1.390 57.250 55.803 0.096 0.000 0.847 34 Q CB -0.380 28.423 28.738 0.108 0.000 0.903 34 Q HN 0.355 nan 8.270 nan 0.000 0.433 35 F N 0.430 120.431 119.950 0.084 0.000 2.126 35 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 35 F C 1.924 177.759 175.800 0.058 0.000 1.096 35 F CA 1.589 59.666 58.000 0.129 0.000 1.255 35 F CB 0.053 39.109 39.000 0.094 0.000 0.997 35 F HN 0.025 nan 8.300 nan 0.000 0.479 36 R N -0.623 119.991 120.500 0.191 0.000 2.115 36 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 36 R C 2.216 178.477 176.300 -0.066 0.000 1.111 36 R CA 1.626 57.770 56.100 0.073 0.000 0.976 36 R CB -0.273 30.084 30.300 0.095 0.000 0.870 36 R HN 0.370 nan 8.270 nan 0.000 0.445 37 M N 0.049 119.603 119.600 -0.077 0.000 2.156 37 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 37 M C 1.142 177.305 176.300 -0.229 0.000 1.067 37 M CA 1.347 56.582 55.300 -0.110 0.000 1.131 37 M CB 0.005 32.558 32.600 -0.078 0.000 1.368 37 M HN -0.007 nan 8.290 nan 0.000 0.416 38 D N -0.524 119.658 120.400 -0.364 0.000 2.149 38 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 38 D C 1.030 176.763 176.300 -0.945 0.000 0.972 38 D CA 1.403 54.994 54.000 -0.681 0.000 0.835 38 D CB -0.112 40.111 40.800 -0.963 0.000 0.966 38 D HN 0.529 nan 8.370 nan 0.000 0.476 39 H N -1.955 116.780 119.070 -0.558 0.000 3.233 39 H HA 0.228 4.784 4.556 -0.000 0.000 0.263 39 H C 0.060 174.836 175.328 -0.920 0.000 1.168 39 H CA -0.044 55.552 56.048 -0.753 0.000 1.159 39 H CB 0.786 29.957 29.762 -0.984 0.000 1.593 39 H HN -0.041 nan 8.280 nan 0.000 0.580 40 T N -0.665 113.578 114.554 -0.518 0.000 2.924 40 T HA 0.553 4.903 4.350 -0.000 0.000 0.291 40 T C 0.107 174.638 174.700 -0.282 0.000 1.045 40 T CA -0.071 61.757 62.100 -0.453 0.000 1.015 40 T CB 2.521 71.340 68.868 -0.082 0.000 1.103 40 T HN 0.513 nan 8.240 nan 0.000 0.496 41 T N -0.231 114.203 114.554 -0.199 0.000 0.541 41 T HA -0.077 4.273 4.350 -0.000 0.000 0.774 41 T C -2.351 172.217 174.700 -0.221 0.000 0.992 41 T CA 0.052 62.090 62.100 -0.104 0.000 4.077 41 T CB -2.128 66.768 68.868 0.047 0.000 2.303 41 T HN 0.544 nan 8.240 nan 0.000 0.398 42 P HA 0.206 nan 4.420 nan 0.000 0.230 42 P C 0.870 177.874 177.300 -0.493 0.000 1.158 42 P CA 0.748 63.632 63.100 -0.361 0.000 0.769 42 P CB -0.140 31.234 31.700 -0.544 0.000 0.807 43 F N -0.338 119.599 119.950 -0.021 0.000 2.660 43 F HA 0.137 4.664 4.527 -0.000 0.000 0.302 43 F C 1.465 177.207 175.800 -0.097 0.000 1.103 43 F CA -0.690 57.295 58.000 -0.025 0.000 1.340 43 F CB -0.572 38.425 39.000 -0.004 0.000 1.048 43 F HN -0.153 nan 8.300 nan 0.000 0.551 44 R N 0.454 120.878 120.500 -0.126 0.000 2.698 44 R HA -0.030 4.310 4.340 -0.000 0.000 0.266 44 R C 0.410 176.599 176.300 -0.185 0.000 1.026 44 R CA 0.319 56.265 56.100 -0.256 0.000 1.102 44 R CB -0.020 29.963 30.300 -0.527 0.000 0.978 44 R HN 0.324 nan 8.270 nan 0.000 0.436 45 N N -0.279 118.299 118.700 -0.203 0.000 2.453 45 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 45 N C 0.038 175.481 175.510 -0.112 0.000 1.041 45 N CA 1.066 54.035 53.050 -0.136 0.000 0.900 45 N CB 0.133 38.522 38.487 -0.164 0.000 0.961 45 N HN 0.672 nan 8.380 nan 0.000 0.443 46 S N -1.524 114.070 115.700 -0.176 0.000 2.552 46 S HA 0.267 4.737 4.470 -0.000 0.000 0.272 46 S C -1.342 173.193 174.600 -0.108 0.000 1.150 46 S CA -0.719 57.446 58.200 -0.060 0.000 0.849 46 S CB 0.482 63.655 63.200 -0.046 0.000 1.113 46 S HN 0.113 nan 8.310 nan 0.000 0.458 47 Y N 1.878 122.158 120.300 -0.034 0.000 2.555 47 Y HA 0.233 4.783 4.550 -0.000 0.000 0.259 47 Y C 2.018 177.928 175.900 0.016 0.000 1.179 47 Y CA 0.254 58.337 58.100 -0.028 0.000 1.230 47 Y CB 0.352 38.794 38.460 -0.030 0.000 1.146 47 Y HN 0.877 nan 8.280 nan 0.000 0.526 48 E N 0.215 120.501 120.200 0.144 0.000 2.118 48 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 48 E C 0.900 177.560 176.600 0.099 0.000 0.992 48 E CA 1.499 57.974 56.400 0.124 0.000 0.804 48 E CB -0.415 29.361 29.700 0.128 0.000 0.741 48 E HN 0.453 nan 8.360 nan 0.000 0.458 49 L N 1.219 122.479 121.223 0.063 0.000 2.791 49 L HA 0.134 4.474 4.340 -0.000 0.000 0.239 49 L C 1.260 178.203 176.870 0.122 0.000 1.203 49 L CA -0.263 54.581 54.840 0.007 0.000 1.002 49 L CB 0.013 41.916 42.059 -0.260 0.000 1.295 49 L HN 0.053 nan 8.230 nan 0.000 0.504 50 D N 1.454 121.945 120.400 0.152 0.000 2.157 50 D HA -0.246 4.394 4.640 -0.000 0.000 0.191 50 D C 1.702 178.148 176.300 0.244 0.000 1.004 50 D CA 1.661 55.813 54.000 0.253 0.000 0.854 50 D CB 0.262 41.218 40.800 0.260 0.000 0.936 50 D HN 0.196 nan 8.370 nan 0.000 0.446 51 N N -0.114 118.661 118.700 0.124 0.000 2.494 51 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 51 N C 0.382 175.891 175.510 -0.001 0.000 1.076 51 N CA 0.716 53.793 53.050 0.045 0.000 0.908 51 N CB 0.249 38.741 38.487 0.008 0.000 0.967 51 N HN 0.401 nan 8.380 nan 0.000 0.449 52 D N -1.242 119.176 120.400 0.031 0.000 2.498 52 D HA -0.005 4.635 4.640 -0.000 0.000 0.223 52 D C 1.519 177.840 176.300 0.036 0.000 1.125 52 D CA -0.130 53.876 54.000 0.009 0.000 0.835 52 D CB 0.158 40.965 40.800 0.013 0.000 1.086 52 D HN 0.344 nan 8.370 nan 0.000 0.510 53 Y N 1.365 121.666 120.300 0.003 0.000 2.224 53 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 53 Y C 2.012 177.997 175.900 0.141 0.000 1.146 53 Y CA 0.932 59.067 58.100 0.058 0.000 1.182 53 Y CB -0.817 37.595 38.460 -0.081 0.000 0.983 53 Y HN -0.162 nan 8.280 nan 0.000 0.524 54 L N -1.060 119.617 121.223 -0.910 0.000 2.012 54 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 54 L C 2.508 179.295 176.870 -0.138 0.000 1.073 54 L CA 2.100 56.602 54.840 -0.564 0.000 0.748 54 L CB -0.741 41.012 42.059 -0.510 0.000 0.891 54 L HN 0.513 nan 8.230 nan 0.000 0.431 55 W N 0.726 121.890 121.300 -0.226 0.000 2.407 55 W HA -0.132 4.528 4.660 -0.000 0.000 0.305 55 W C 2.318 178.748 176.519 -0.147 0.000 1.196 55 W CA 1.229 58.491 57.345 -0.138 0.000 1.311 55 W CB -0.028 29.379 29.460 -0.088 0.000 1.135 55 W HN -0.046 nan 8.180 nan 0.000 0.514 56 I N 0.538 121.179 120.570 0.119 0.000 2.226 56 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 56 I C 2.469 178.283 176.117 -0.506 0.000 1.100 56 I CA 1.952 63.152 61.300 -0.167 0.000 1.374 56 I CB -0.732 37.133 38.000 -0.226 0.000 1.057 56 I HN 0.120 nan 8.210 nan 0.000 0.413 57 E N 1.367 121.324 120.200 -0.405 0.000 2.058 57 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 57 E C 2.302 178.698 176.600 -0.340 0.000 0.997 57 E CA 1.508 57.665 56.400 -0.405 0.000 0.801 57 E CB -0.068 29.629 29.700 -0.006 0.000 0.746 57 E HN 0.487 nan 8.360 nan 0.000 0.450 58 A N 1.368 124.000 122.820 -0.313 0.000 1.908 58 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 58 A C 2.076 179.428 177.584 -0.387 0.000 1.181 58 A CA 1.625 53.468 52.037 -0.323 0.000 0.627 58 A CB -0.397 18.397 19.000 -0.343 0.000 0.818 58 A HN 0.097 nan 8.150 nan 0.000 0.445 59 K N -0.483 119.603 120.400 -0.523 0.000 2.097 59 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 59 K C 1.923 178.343 176.600 -0.301 0.000 1.050 59 K CA 0.884 56.893 56.287 -0.465 0.000 0.938 59 K CB -0.583 31.571 32.500 -0.577 0.000 0.718 59 K HN 0.553 nan 8.250 nan 0.000 0.442 60 L N 1.080 122.113 121.223 -0.317 0.000 2.109 60 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 60 L C 2.168 178.917 176.870 -0.201 0.000 1.086 60 L CA 1.159 55.853 54.840 -0.243 0.000 0.760 60 L CB -0.123 41.737 42.059 -0.333 0.000 0.910 60 L HN 0.245 nan 8.230 nan 0.000 0.437 61 E N -0.190 119.878 120.200 -0.219 0.000 2.085 61 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 61 E C 1.941 178.446 176.600 -0.159 0.000 0.994 61 E CA 1.405 57.698 56.400 -0.180 0.000 0.801 61 E CB -0.056 29.540 29.700 -0.175 0.000 0.743 61 E HN 0.533 nan 8.360 nan 0.000 0.453 62 E N 0.808 120.906 120.200 -0.170 0.000 2.070 62 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 62 E C 2.054 178.584 176.600 -0.117 0.000 1.004 62 E CA 1.409 57.725 56.400 -0.141 0.000 0.805 62 E CB -0.068 29.536 29.700 -0.160 0.000 0.744 62 E HN -0.029 nan 8.360 nan 0.000 0.451 63 K N 1.009 121.336 120.400 -0.121 0.000 2.026 63 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 63 K C 1.940 178.480 176.600 -0.101 0.000 1.048 63 K CA 1.243 57.472 56.287 -0.097 0.000 0.929 63 K CB -0.493 31.955 32.500 -0.086 0.000 0.713 63 K HN -0.030 nan 8.250 nan 0.000 0.439 64 V N 1.093 120.935 119.914 -0.121 0.000 2.295 64 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 64 V C 2.404 178.410 176.094 -0.147 0.000 1.049 64 V CA 1.968 64.180 62.300 -0.146 0.000 1.024 64 V CB -0.987 30.732 31.823 -0.173 0.000 0.648 64 V HN 0.532 nan 8.190 nan 0.000 0.447 65 A N -0.161 122.587 122.820 -0.119 0.000 1.865 65 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 65 A C 2.411 179.971 177.584 -0.040 0.000 1.191 65 A CA 2.354 54.350 52.037 -0.067 0.000 0.623 65 A CB -0.864 18.106 19.000 -0.050 0.000 0.826 65 A HN 0.322 nan 8.150 nan 0.000 0.444 66 V N 0.064 119.940 119.914 -0.063 0.000 2.287 66 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 66 V C 2.589 178.643 176.094 -0.066 0.000 1.053 66 V CA 2.102 64.365 62.300 -0.061 0.000 1.027 66 V CB -0.766 31.019 31.823 -0.063 0.000 0.646 66 V HN 0.569 nan 8.190 nan 0.000 0.447 67 L N -0.355 120.820 121.223 -0.080 0.000 2.141 67 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 67 L C 2.542 179.342 176.870 -0.118 0.000 1.094 67 L CA 1.768 56.558 54.840 -0.083 0.000 0.763 67 L CB -0.572 41.435 42.059 -0.086 0.000 0.908 67 L HN 0.319 nan 8.230 nan 0.000 0.437 68 K N 0.549 120.845 120.400 -0.174 0.000 2.025 68 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 68 K C 2.166 178.694 176.600 -0.119 0.000 1.049 68 K CA 1.257 57.342 56.287 -0.336 0.000 0.933 68 K CB -0.094 32.152 32.500 -0.424 0.000 0.714 68 K HN 0.232 nan 8.250 nan 0.000 0.438 69 A N 1.350 124.186 122.820 0.027 0.000 1.972 69 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 69 A C 1.988 179.529 177.584 -0.072 0.000 1.169 69 A CA 1.244 53.222 52.037 -0.098 0.000 0.635 69 A CB -0.370 18.469 19.000 -0.269 0.000 0.810 69 A HN 0.316 nan 8.150 nan 0.000 0.446 70 R N -0.992 119.484 120.500 -0.041 0.000 2.153 70 R HA 0.094 4.434 4.340 -0.000 0.000 0.218 70 R C 2.236 178.564 176.300 0.047 0.000 1.072 70 R CA 0.967 57.059 56.100 -0.013 0.000 0.990 70 R CB -0.199 30.089 30.300 -0.021 0.000 0.889 70 R HN 0.501 nan 8.270 nan 0.000 0.452 71 A N 0.564 123.436 122.820 0.087 0.000 1.997 71 A HA 0.123 4.442 4.320 -0.000 0.000 0.212 71 A C 0.336 178.165 177.584 0.410 0.000 1.178 71 A CA 0.287 52.446 52.037 0.203 0.000 0.698 71 A CB 0.151 19.271 19.000 0.199 0.000 0.842 71 A HN 0.003 nan 8.150 nan 0.000 0.458 72 F N 1.458 121.456 119.950 0.080 0.000 2.375 72 F HA 0.346 4.873 4.527 -0.000 0.000 0.333 72 F C 0.726 176.579 175.800 0.089 0.000 1.104 72 F CA -2.081 55.983 58.000 0.106 0.000 1.149 72 F CB 0.423 39.538 39.000 0.191 0.000 1.190 72 F HN 0.348 nan 8.300 nan 0.000 0.533 73 N N 0.599 119.414 118.700 0.192 0.000 2.347 73 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 73 N C 0.481 176.097 175.510 0.176 0.000 1.274 73 N CA -0.358 52.766 53.050 0.124 0.000 0.941 73 N CB 0.228 38.749 38.487 0.058 0.000 1.200 73 N HN 0.595 nan 8.380 nan 0.000 0.514 74 E N -0.690 119.585 120.200 0.125 0.000 2.085 74 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 74 E C 1.511 178.228 176.600 0.196 0.000 0.994 74 E CA 1.257 57.745 56.400 0.147 0.000 0.801 74 E CB -0.185 29.565 29.700 0.083 0.000 0.743 74 E HN 0.386 nan 8.360 nan 0.000 0.453 75 V N 1.997 122.010 119.914 0.166 0.000 2.358 75 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 75 V C 1.669 177.902 176.094 0.232 0.000 1.047 75 V CA 1.948 64.377 62.300 0.216 0.000 1.035 75 V CB -0.389 31.535 31.823 0.170 0.000 0.658 75 V HN 0.177 nan 8.190 nan 0.000 0.452 76 D N -0.632 119.859 120.400 0.151 0.000 2.144 76 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 76 D C 1.858 178.337 176.300 0.300 0.000 0.978 76 D CA 1.046 55.096 54.000 0.083 0.000 0.833 76 D CB -0.311 40.325 40.800 -0.273 0.000 0.961 76 D HN 0.452 nan 8.370 nan 0.000 0.470 77 F N 1.613 121.732 119.950 0.281 0.000 2.216 77 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 77 F C 2.149 178.020 175.800 0.118 0.000 1.085 77 F CA 1.335 59.493 58.000 0.264 0.000 1.326 77 F CB 0.245 39.332 39.000 0.146 0.000 1.027 77 F HN -0.167 nan 8.300 nan 0.000 0.497 78 R N -1.747 118.817 120.500 0.106 0.000 2.173 78 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 78 R C 0.962 177.094 176.300 -0.280 0.000 1.035 78 R CA 1.239 57.251 56.100 -0.147 0.000 1.004 78 R CB -0.250 29.888 30.300 -0.270 0.000 0.917 78 R HN 0.422 nan 8.270 nan 0.000 0.462 79 H N -1.001 118.159 119.070 0.151 0.000 2.986 79 H HA 0.292 4.847 4.556 -0.000 0.000 0.267 79 H C -0.231 175.055 175.328 -0.070 0.000 1.072 79 H CA -0.123 55.972 56.048 0.079 0.000 1.202 79 H CB 0.851 30.662 29.762 0.080 0.000 1.535 79 H HN -0.177 nan 8.280 nan 0.000 0.522 80 K N 1.212 121.663 120.400 0.085 0.000 2.221 80 K HA 0.304 4.624 4.320 -0.000 0.000 0.243 80 K C 0.019 176.705 176.600 0.142 0.000 0.968 80 K CA -0.606 55.724 56.287 0.073 0.000 0.846 80 K CB 1.961 34.473 32.500 0.020 0.000 1.141 80 K HN 0.107 nan 8.250 nan 0.000 0.434 81 T N -1.984 112.659 114.554 0.148 0.000 2.816 81 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 81 T C 1.302 176.116 174.700 0.189 0.000 0.993 81 T CA -0.337 61.853 62.100 0.150 0.000 0.994 81 T CB 1.329 70.352 68.868 0.259 0.000 1.025 81 T HN 0.572 nan 8.240 nan 0.000 0.529 82 A N 0.122 122.893 122.820 -0.083 0.000 2.076 82 A HA 0.081 4.401 4.320 -0.000 0.000 0.220 82 A C 1.579 179.043 177.584 -0.200 0.000 1.160 82 A CA 0.975 52.834 52.037 -0.296 0.000 0.653 82 A CB -1.117 17.532 19.000 -0.586 0.000 0.801 82 A HN 0.821 nan 8.150 nan 0.000 0.455 83 F N -1.175 118.869 119.950 0.158 0.000 2.765 83 F HA 0.351 4.878 4.527 -0.000 0.000 0.302 83 F C 1.818 177.705 175.800 0.145 0.000 1.111 83 F CA 0.621 58.700 58.000 0.132 0.000 1.359 83 F CB 0.312 39.362 39.000 0.083 0.000 1.097 83 F HN 0.356 nan 8.300 nan 0.000 0.577 84 G N 0.412 109.389 108.800 0.295 0.000 2.176 84 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.253 84 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.253 84 G C 0.054 175.019 174.900 0.108 0.000 0.979 84 G CA -0.235 44.953 45.100 0.147 0.000 0.641 84 G HN 0.402 nan 8.290 nan 0.000 0.530 85 E N 0.420 120.720 120.200 0.167 0.000 2.374 85 E HA 0.446 4.796 4.350 -0.000 0.000 0.260 85 E C -0.212 176.413 176.600 0.042 0.000 1.101 85 E CA -0.355 56.113 56.400 0.112 0.000 0.907 85 E CB 0.785 30.589 29.700 0.172 0.000 1.014 85 E HN 0.266 nan 8.360 nan 0.000 0.427 86 D N 0.407 120.803 120.400 -0.007 0.000 2.325 86 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 86 D C 0.483 176.698 176.300 -0.142 0.000 1.196 86 D CA 0.071 54.030 54.000 -0.067 0.000 0.866 86 D CB 1.036 41.798 40.800 -0.063 0.000 1.101 86 D HN 0.471 nan 8.370 nan 0.000 0.476 87 A N 4.902 127.565 122.820 -0.261 0.000 1.908 87 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 87 A C 2.002 179.268 177.584 -0.531 0.000 1.181 87 A CA 1.452 53.215 52.037 -0.455 0.000 0.627 87 A CB -0.465 18.102 19.000 -0.721 0.000 0.818 87 A HN 0.682 nan 8.150 nan 0.000 0.445 88 K N -0.214 119.835 120.400 -0.584 0.000 2.097 88 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 88 K C 2.190 178.738 176.600 -0.086 0.000 1.049 88 K CA 1.547 57.716 56.287 -0.196 0.000 0.933 88 K CB -0.159 32.346 32.500 0.009 0.000 0.717 88 K HN 0.454 nan 8.250 nan 0.000 0.442 89 S N 0.340 115.980 115.700 -0.101 0.000 2.368 89 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 89 S C 1.938 176.499 174.600 -0.066 0.000 1.030 89 S CA 1.281 59.445 58.200 -0.061 0.000 0.999 89 S CB -0.142 63.029 63.200 -0.048 0.000 0.844 89 S HN 0.113 nan 8.310 nan 0.000 0.459 90 V N 2.054 121.906 119.914 -0.103 0.000 2.295 90 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 90 V C 2.270 178.306 176.094 -0.096 0.000 1.049 90 V CA 1.569 63.788 62.300 -0.134 0.000 1.024 90 V CB -0.715 30.915 31.823 -0.320 0.000 0.648 90 V HN 0.379 nan 8.190 nan 0.000 0.447 91 L N 0.697 121.882 121.223 -0.064 0.000 1.989 91 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 91 L C 2.081 178.895 176.870 -0.094 0.000 1.071 91 L CA 2.236 57.051 54.840 -0.041 0.000 0.749 91 L CB -1.035 41.075 42.059 0.086 0.000 0.890 91 L HN 0.310 nan 8.230 nan 0.000 0.431 92 D N -0.271 120.099 120.400 -0.051 0.000 2.117 92 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 92 D C 2.151 178.412 176.300 -0.064 0.000 0.982 92 D CA 1.414 55.383 54.000 -0.052 0.000 0.828 92 D CB -0.646 40.139 40.800 -0.025 0.000 0.967 92 D HN 0.535 nan 8.370 nan 0.000 0.464 93 G N 0.125 108.893 108.800 -0.055 0.000 2.418 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 93 G C 1.688 176.556 174.900 -0.054 0.000 1.158 93 G CA 1.422 46.497 45.100 -0.041 0.000 0.771 93 G HN 0.239 nan 8.290 nan 0.000 0.545 94 T N 0.854 115.356 114.554 -0.088 0.000 2.777 94 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 94 T C 2.522 177.114 174.700 -0.179 0.000 1.040 94 T CA 1.109 63.132 62.100 -0.129 0.000 1.141 94 T CB -0.235 68.481 68.868 -0.253 0.000 0.868 94 T HN 0.056 nan 8.240 nan 0.000 0.444 95 V N 1.720 121.512 119.914 -0.203 0.000 2.407 95 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 95 V C 2.873 178.900 176.094 -0.113 0.000 1.055 95 V CA 1.607 63.798 62.300 -0.182 0.000 1.049 95 V CB -1.156 30.567 31.823 -0.166 0.000 0.662 95 V HN 0.532 nan 8.190 nan 0.000 0.455 96 A N -0.334 122.436 122.820 -0.083 0.000 1.898 96 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 96 A C 2.298 179.854 177.584 -0.046 0.000 1.181 96 A CA 1.915 53.920 52.037 -0.055 0.000 0.620 96 A CB -0.396 18.580 19.000 -0.040 0.000 0.819 96 A HN 0.526 nan 8.150 nan 0.000 0.442 97 K N -1.478 118.895 120.400 -0.045 0.000 2.002 97 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 97 K C 2.094 178.674 176.600 -0.034 0.000 1.048 97 K CA 1.773 58.043 56.287 -0.028 0.000 0.930 97 K CB -0.277 32.214 32.500 -0.014 0.000 0.714 97 K HN 0.440 nan 8.250 nan 0.000 0.438 98 M N 1.645 121.208 119.600 -0.062 0.000 2.108 98 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 98 M C 1.220 177.489 176.300 -0.053 0.000 1.066 98 M CA 1.694 56.955 55.300 -0.065 0.000 1.107 98 M CB -0.209 32.317 32.600 -0.123 0.000 1.356 98 M HN 0.039 nan 8.290 nan 0.000 0.406 99 N N 0.093 118.758 118.700 -0.058 0.000 2.396 99 N HA 0.036 4.776 4.740 -0.000 0.000 0.180 99 N C 1.357 176.850 175.510 -0.029 0.000 1.028 99 N CA 1.335 54.358 53.050 -0.045 0.000 0.893 99 N CB -0.388 38.069 38.487 -0.049 0.000 0.967 99 N HN 0.521 nan 8.380 nan 0.000 0.440 100 A N 0.155 122.961 122.820 -0.024 0.000 2.218 100 A HA 0.420 4.740 4.320 -0.000 0.000 0.209 100 A C 0.980 178.561 177.584 -0.004 0.000 1.168 100 A CA 0.014 52.043 52.037 -0.013 0.000 0.804 100 A CB -0.252 18.742 19.000 -0.010 0.000 0.834 100 A HN 0.204 nan 8.150 nan 0.000 0.482 101 A N 0.685 123.502 122.820 -0.006 0.000 2.566 101 A HA 0.256 4.576 4.320 -0.000 0.000 0.245 101 A C 1.080 178.671 177.584 0.012 0.000 1.056 101 A CA 0.008 52.049 52.037 0.007 0.000 0.757 101 A CB 0.263 19.265 19.000 0.003 0.000 0.979 101 A HN 0.242 nan 8.150 nan 0.000 0.508 102 K N 1.185 121.601 120.400 0.026 0.000 2.288 102 K HA -0.000 4.319 4.320 -0.000 0.000 0.201 102 K C -0.042 176.582 176.600 0.040 0.000 1.048 102 K CA 1.396 57.702 56.287 0.031 0.000 0.956 102 K CB -0.235 32.288 32.500 0.038 0.000 0.746 102 K HN 1.001 nan 8.250 nan 0.000 0.461 103 D N -2.218 118.210 120.400 0.048 0.000 2.713 103 D HA 0.028 4.668 4.640 -0.000 0.000 0.306 103 D C 0.414 176.700 176.300 -0.024 0.000 1.299 103 D CA -0.733 53.289 54.000 0.037 0.000 0.823 103 D CB 0.436 41.316 40.800 0.133 0.000 1.353 103 D HN -0.139 nan 8.370 nan 0.000 0.447 104 K N -0.494 119.811 120.400 -0.159 0.000 2.209 104 K HA -0.078 4.241 4.320 -0.000 0.000 0.204 104 K C 0.985 177.395 176.600 -0.318 0.000 1.048 104 K CA 0.859 56.965 56.287 -0.301 0.000 0.940 104 K CB -0.315 31.890 32.500 -0.493 0.000 0.729 104 K HN 0.506 nan 8.250 nan 0.000 0.451 105 W N 2.158 123.469 121.300 0.018 0.000 2.409 105 W HA 0.014 4.674 4.660 0.000 0.000 0.299 105 W C 2.358 178.877 176.519 0.000 0.000 1.203 105 W CA 0.785 58.139 57.345 0.016 0.000 1.298 105 W CB -0.110 29.355 29.460 0.008 0.000 1.127 105 W HN 0.217 nan 8.180 nan 0.000 0.528 106 E N 0.628 120.944 120.200 0.194 0.000 2.106 106 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 106 E C 2.299 178.936 176.600 0.061 0.000 0.984 106 E CA 1.279 57.741 56.400 0.103 0.000 0.806 106 E CB -0.204 29.544 29.700 0.079 0.000 0.750 106 E HN 0.159 nan 8.360 nan 0.000 0.458 107 A N 1.840 124.684 122.820 0.040 0.000 1.877 107 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 107 A C 2.006 179.627 177.584 0.061 0.000 1.186 107 A CA 1.900 53.954 52.037 0.028 0.000 0.620 107 A CB -0.769 18.227 19.000 -0.005 0.000 0.822 107 A HN 0.543 nan 8.150 nan 0.000 0.443 108 E N -0.627 119.604 120.200 0.051 0.000 2.110 108 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 108 E C 1.628 178.288 176.600 0.100 0.000 0.988 108 E CA 1.268 57.721 56.400 0.089 0.000 0.804 108 E CB -0.226 29.530 29.700 0.093 0.000 0.745 108 E HN 0.283 nan 8.360 nan 0.000 0.458 109 K N 0.949 121.373 120.400 0.040 0.000 2.097 109 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 109 K C 2.167 178.799 176.600 0.053 0.000 1.050 109 K CA 0.980 57.247 56.287 -0.033 0.000 0.938 109 K CB -0.378 32.064 32.500 -0.096 0.000 0.718 109 K HN 0.337 nan 8.250 nan 0.000 0.442 110 I N 0.346 120.965 120.570 0.082 0.000 2.142 110 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 110 I C 2.631 178.870 176.117 0.204 0.000 1.078 110 I CA 1.334 62.700 61.300 0.110 0.000 1.343 110 I CB -0.383 37.651 38.000 0.056 0.000 1.046 110 I HN 0.222 nan 8.210 nan 0.000 0.405 111 H N 1.579 120.698 119.070 0.081 0.000 2.293 111 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 111 H C 2.216 177.675 175.328 0.217 0.000 1.082 111 H CA 1.891 58.011 56.048 0.119 0.000 1.308 111 H CB -0.335 29.465 29.762 0.062 0.000 1.375 111 H HN 0.236 nan 8.280 nan 0.000 0.495 112 I N -0.127 120.615 120.570 0.287 0.000 2.208 112 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 112 I C 2.800 179.065 176.117 0.247 0.000 1.097 112 I CA 1.312 62.748 61.300 0.227 0.000 1.363 112 I CB -0.636 37.498 38.000 0.224 0.000 1.051 112 I HN 0.328 nan 8.210 nan 0.000 0.413 113 G N 0.501 109.431 108.800 0.217 0.000 2.422 113 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 113 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 113 G C 1.603 176.667 174.900 0.273 0.000 1.146 113 G CA 0.404 45.614 45.100 0.183 0.000 0.769 113 G HN 0.357 nan 8.290 nan 0.000 0.547 114 F N 1.706 121.801 119.950 0.242 0.000 2.134 114 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 114 F C 2.823 178.891 175.800 0.447 0.000 1.097 114 F CA 1.458 59.676 58.000 0.364 0.000 1.264 114 F CB -0.070 39.094 39.000 0.273 0.000 1.001 114 F HN -0.007 nan 8.300 nan 0.000 0.479 115 R N 0.035 120.804 120.500 0.449 0.000 2.070 115 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 115 R C 2.240 178.636 176.300 0.161 0.000 1.137 115 R CA 1.915 58.254 56.100 0.398 0.000 0.945 115 R CB -0.778 29.770 30.300 0.413 0.000 0.845 115 R HN 0.433 nan 8.270 nan 0.000 0.430 116 Q N -0.045 119.831 119.800 0.128 0.000 2.181 116 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 116 Q C 2.021 177.993 176.000 -0.048 0.000 0.980 116 Q CA 1.662 57.492 55.803 0.045 0.000 0.862 116 Q CB -0.049 28.717 28.738 0.047 0.000 0.905 116 Q HN 0.378 nan 8.270 nan 0.000 0.429 117 A N -0.697 122.048 122.820 -0.125 0.000 1.943 117 A HA -0.030 4.289 4.320 -0.000 0.000 0.213 117 A C 1.053 178.263 177.584 -0.622 0.000 1.181 117 A CA 0.640 52.443 52.037 -0.390 0.000 0.653 117 A CB -0.058 18.618 19.000 -0.539 0.000 0.833 117 A HN 0.388 nan 8.150 nan 0.000 0.451 118 Y N -0.574 119.617 120.300 -0.182 0.000 2.481 118 Y HA 0.274 4.824 4.550 0.000 0.000 0.247 118 Y C 0.749 176.396 175.900 -0.421 0.000 1.151 118 Y CA -0.519 57.424 58.100 -0.263 0.000 1.238 118 Y CB 0.358 38.541 38.460 -0.460 0.000 1.179 118 Y HN 0.050 nan 8.280 nan 0.000 0.524 119 K N 2.800 122.944 120.400 -0.426 0.000 2.511 119 K HA -0.007 4.313 4.320 -0.000 0.000 0.280 119 K C -2.593 173.641 176.600 -0.609 0.000 1.008 119 K CA -1.399 54.350 56.287 -0.897 0.000 1.050 119 K CB 0.330 32.563 32.500 -0.445 0.000 0.889 119 K HN -0.075 nan 8.250 nan 0.000 0.484 120 P HA -0.072 nan 4.420 nan 0.000 0.266 120 P C -2.258 174.884 177.300 -0.264 0.000 1.193 120 P CA -0.730 62.161 63.100 -0.348 0.000 0.770 120 P CB 0.260 31.802 31.700 -0.264 0.000 0.836 121 P HA 0.058 nan 4.420 nan 0.000 0.253 121 P C 0.611 177.762 177.300 -0.247 0.000 1.508 121 P CA 0.312 63.280 63.100 -0.219 0.000 0.883 121 P CB -0.055 31.533 31.700 -0.187 0.000 1.519 122 I N -0.500 119.935 120.570 -0.225 0.000 2.188 122 I HA 0.064 4.234 4.170 -0.000 0.000 0.237 122 I C 1.597 177.662 176.117 -0.086 0.000 1.073 122 I CA 0.804 61.992 61.300 -0.186 0.000 1.359 122 I CB -0.813 37.122 38.000 -0.109 0.000 1.083 122 I HN 0.128 nan 8.210 nan 0.000 0.412 123 M N 1.321 120.907 119.600 -0.023 0.000 2.314 123 M HA 0.327 4.807 4.480 -0.000 0.000 0.342 123 M C -2.363 173.938 176.300 0.002 0.000 1.171 123 M CA -1.480 53.855 55.300 0.059 0.000 1.098 123 M CB 1.716 34.430 32.600 0.189 0.000 1.559 123 M HN -0.234 nan 8.290 nan 0.000 0.459 124 P HA -0.071 nan 4.420 nan 0.000 0.267 124 P C 0.533 177.917 177.300 0.140 0.000 1.200 124 P CA -0.153 62.960 63.100 0.021 0.000 0.772 124 P CB 0.583 32.368 31.700 0.142 0.000 0.855 125 V N 2.655 122.615 119.914 0.076 0.000 2.490 125 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 125 V C 1.563 177.757 176.094 0.167 0.000 1.061 125 V CA 2.014 64.405 62.300 0.151 0.000 1.064 125 V CB -1.031 30.849 31.823 0.095 0.000 0.670 125 V HN 0.381 nan 8.190 nan 0.000 0.461 126 N N -0.032 118.708 118.700 0.068 0.000 2.069 126 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 126 N C 1.733 177.209 175.510 -0.056 0.000 1.031 126 N CA 2.521 55.543 53.050 -0.046 0.000 0.852 126 N CB -0.669 37.706 38.487 -0.188 0.000 1.018 126 N HN 0.724 nan 8.380 nan 0.000 0.423 127 Y N -0.354 120.011 120.300 0.107 0.000 2.263 127 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 127 Y C 2.223 178.237 175.900 0.191 0.000 1.130 127 Y CA 0.649 58.823 58.100 0.123 0.000 1.179 127 Y CB -0.470 38.064 38.460 0.122 0.000 0.998 127 Y HN -0.027 nan 8.280 nan 0.000 0.532 128 F N 0.422 120.534 119.950 0.270 0.000 2.102 128 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 128 F C 1.839 177.785 175.800 0.244 0.000 1.105 128 F CA 1.591 59.762 58.000 0.285 0.000 1.239 128 F CB -0.517 38.585 39.000 0.170 0.000 0.991 128 F HN -0.095 nan 8.300 nan 0.000 0.474 129 L N -0.324 120.988 121.223 0.148 0.000 2.217 129 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 129 L C 2.026 178.871 176.870 -0.043 0.000 1.107 129 L CA 1.225 56.078 54.840 0.022 0.000 0.783 129 L CB -0.776 41.342 42.059 0.100 0.000 0.919 129 L HN 0.144 nan 8.230 nan 0.000 0.442 130 D N 0.404 120.790 120.400 -0.023 0.000 2.144 130 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 130 D C 2.087 178.321 176.300 -0.110 0.000 0.978 130 D CA 1.315 55.283 54.000 -0.054 0.000 0.833 130 D CB 0.102 40.877 40.800 -0.040 0.000 0.961 130 D HN 0.204 nan 8.370 nan 0.000 0.470 131 G N 0.597 109.318 108.800 -0.132 0.000 2.421 131 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 131 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 131 G C 1.592 176.265 174.900 -0.377 0.000 1.171 131 G CA 0.501 45.408 45.100 -0.323 0.000 0.775 131 G HN 0.198 nan 8.290 nan 0.000 0.543 132 E N 0.241 120.254 120.200 -0.312 0.000 2.097 132 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 132 E C 2.427 178.945 176.600 -0.137 0.000 1.000 132 E CA 0.816 57.094 56.400 -0.203 0.000 0.804 132 E CB -0.271 29.360 29.700 -0.115 0.000 0.740 132 E HN 0.495 nan 8.360 nan 0.000 0.454 133 R N 0.713 121.141 120.500 -0.121 0.000 2.070 133 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 133 R C 2.254 178.488 176.300 -0.110 0.000 1.137 133 R CA 1.808 57.857 56.100 -0.085 0.000 0.945 133 R CB -0.033 30.225 30.300 -0.069 0.000 0.845 133 R HN 0.214 nan 8.270 nan 0.000 0.430 134 Q N -0.139 119.567 119.800 -0.157 0.000 2.062 134 Q HA -0.092 4.248 4.340 -0.000 0.000 0.196 134 Q C 2.157 178.033 176.000 -0.207 0.000 0.967 134 Q CA 0.834 56.539 55.803 -0.163 0.000 0.832 134 Q CB 0.018 28.655 28.738 -0.168 0.000 0.899 134 Q HN 0.209 nan 8.270 nan 0.000 0.442 135 L N 0.411 121.431 121.223 -0.338 0.000 2.017 135 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 135 L C 2.363 179.066 176.870 -0.278 0.000 1.073 135 L CA 2.132 56.704 54.840 -0.446 0.000 0.745 135 L CB -1.566 39.957 42.059 -0.893 0.000 0.894 135 L HN 0.296 nan 8.230 nan 0.000 0.432 136 G N -1.791 106.902 108.800 -0.179 0.000 2.440 136 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 136 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 136 G C 1.585 176.500 174.900 0.025 0.000 1.154 136 G CA 1.338 46.494 45.100 0.092 0.000 0.767 136 G HN 0.369 nan 8.290 nan 0.000 0.552 137 T N 0.510 115.046 114.554 -0.031 0.000 2.652 137 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 137 T C 2.462 177.142 174.700 -0.033 0.000 1.039 137 T CA 1.637 63.718 62.100 -0.033 0.000 1.153 137 T CB -0.138 68.701 68.868 -0.048 0.000 0.863 137 T HN 0.255 nan 8.240 nan 0.000 0.428 138 R N 0.989 121.460 120.500 -0.049 0.000 2.075 138 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 138 R C 2.186 178.471 176.300 -0.024 0.000 1.126 138 R CA 1.098 57.172 56.100 -0.044 0.000 0.963 138 R CB -1.203 29.059 30.300 -0.063 0.000 0.858 138 R HN 0.338 nan 8.270 nan 0.000 0.435 139 L N 0.115 121.340 121.223 0.003 0.000 2.012 139 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 139 L C 2.074 178.942 176.870 -0.003 0.000 1.073 139 L CA 1.974 56.830 54.840 0.026 0.000 0.748 139 L CB -0.427 41.706 42.059 0.123 0.000 0.891 139 L HN 0.289 nan 8.230 nan 0.000 0.431 140 M N -1.207 118.393 119.600 0.001 0.000 2.132 140 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 140 M C 2.102 178.384 176.300 -0.030 0.000 1.065 140 M CA 1.669 56.958 55.300 -0.017 0.000 1.122 140 M CB -0.479 32.111 32.600 -0.017 0.000 1.365 140 M HN 0.286 nan 8.290 nan 0.000 0.411 141 E N 0.638 120.821 120.200 -0.029 0.000 2.085 141 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 141 E C 2.021 178.602 176.600 -0.032 0.000 0.994 141 E CA 1.200 57.583 56.400 -0.030 0.000 0.801 141 E CB -0.214 29.469 29.700 -0.028 0.000 0.743 141 E HN 0.491 nan 8.360 nan 0.000 0.453 142 L N 0.235 121.434 121.223 -0.040 0.000 2.023 142 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 142 L C 2.602 179.427 176.870 -0.075 0.000 1.073 142 L CA 1.100 55.906 54.840 -0.056 0.000 0.745 142 L CB -0.287 41.731 42.059 -0.069 0.000 0.900 142 L HN 0.019 nan 8.230 nan 0.000 0.435 143 R N -0.019 120.434 120.500 -0.079 0.000 2.096 143 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 143 R C 1.543 177.868 176.300 0.042 0.000 1.127 143 R CA 1.122 57.178 56.100 -0.073 0.000 0.968 143 R CB -0.298 29.970 30.300 -0.052 0.000 0.861 143 R HN 0.383 nan 8.270 nan 0.000 0.440 144 N N 0.683 119.393 118.700 0.017 0.000 2.398 144 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 144 N C -0.187 175.329 175.510 0.009 0.000 1.122 144 N CA 0.166 53.218 53.050 0.003 0.000 0.866 144 N CB 0.200 38.626 38.487 -0.102 0.000 0.970 144 N HN 0.060 nan 8.380 nan 0.000 0.462 145 L N 1.885 123.115 121.223 0.012 0.000 2.290 145 L HA 0.216 4.556 4.340 -0.000 0.000 0.284 145 L C -0.023 176.865 176.870 0.030 0.000 1.078 145 L CA 0.038 54.886 54.840 0.013 0.000 0.815 145 L CB 0.265 42.325 42.059 0.000 0.000 1.162 145 L HN 0.117 nan 8.230 nan 0.000 0.435 146 N N 3.709 122.438 118.700 0.049 0.000 2.725 146 N HA -0.342 4.398 4.740 -0.000 0.000 0.251 146 N C 0.586 176.123 175.510 0.045 0.000 1.031 146 N CA 1.285 54.372 53.050 0.062 0.000 0.720 146 N CB -1.473 37.041 38.487 0.044 0.000 0.930 146 N HN 0.816 nan 8.380 nan 0.000 0.543 147 Y N -0.255 119.949 120.300 -0.159 0.000 2.333 147 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 147 Y C 1.412 177.074 175.900 -0.398 0.000 1.144 147 Y CA 1.719 59.615 58.100 -0.339 0.000 1.228 147 Y CB -0.041 38.099 38.460 -0.533 0.000 0.985 147 Y HN 0.386 nan 8.280 nan 0.000 0.542 148 Y N -1.271 119.103 120.300 0.123 0.000 2.458 148 Y HA 0.090 4.640 4.550 -0.000 0.000 0.256 148 Y C 1.481 177.390 175.900 0.015 0.000 1.159 148 Y CA -0.243 57.886 58.100 0.048 0.000 1.261 148 Y CB 0.080 38.602 38.460 0.103 0.000 1.119 148 Y HN 0.046 nan 8.280 nan 0.000 0.524 149 D N 0.041 120.510 120.400 0.115 0.000 2.144 149 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 149 D C 0.540 176.872 176.300 0.055 0.000 0.978 149 D CA 1.190 55.239 54.000 0.082 0.000 0.833 149 D CB -0.218 40.620 40.800 0.064 0.000 0.961 149 D HN 0.045 nan 8.370 nan 0.000 0.470 150 T N 2.897 117.469 114.554 0.030 0.000 2.737 150 T HA 0.295 4.645 4.350 -0.000 0.000 0.296 150 T C -2.299 172.419 174.700 0.030 0.000 0.922 150 T CA -1.288 60.831 62.100 0.032 0.000 1.079 150 T CB 1.391 70.281 68.868 0.037 0.000 0.892 150 T HN -0.090 nan 8.240 nan 0.000 0.514 151 P HA 0.140 nan 4.420 nan 0.000 0.268 151 P C 1.099 178.415 177.300 0.025 0.000 1.208 151 P CA -0.317 62.802 63.100 0.031 0.000 0.777 151 P CB 0.561 32.276 31.700 0.025 0.000 0.875 152 L N 1.295 122.533 121.223 0.025 0.000 2.081 152 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 152 L C 1.972 178.852 176.870 0.016 0.000 1.080 152 L CA 1.764 56.617 54.840 0.021 0.000 0.754 152 L CB -0.612 41.460 42.059 0.022 0.000 0.893 152 L HN 0.447 nan 8.230 nan 0.000 0.433 153 E N -0.124 120.083 120.200 0.011 0.000 2.070 153 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 153 E C 2.026 178.628 176.600 0.003 0.000 1.004 153 E CA 1.555 57.957 56.400 0.004 0.000 0.805 153 E CB -0.161 29.540 29.700 0.002 0.000 0.744 153 E HN 0.340 nan 8.360 nan 0.000 0.451 154 E N 0.217 120.422 120.200 0.009 0.000 2.112 154 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 154 E C 1.789 178.398 176.600 0.015 0.000 0.979 154 E CA 0.327 56.731 56.400 0.007 0.000 0.814 154 E CB -0.186 29.523 29.700 0.014 0.000 0.762 154 E HN 0.205 nan 8.360 nan 0.000 0.460 155 L N 0.852 122.097 121.223 0.036 0.000 2.083 155 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 155 L C 2.053 178.957 176.870 0.057 0.000 1.083 155 L CA 1.750 56.633 54.840 0.071 0.000 0.752 155 L CB -0.365 41.728 42.059 0.056 0.000 0.899 155 L HN 0.025 nan 8.230 nan 0.000 0.433 156 R N -0.422 120.095 120.500 0.028 0.000 2.091 156 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 156 R C 2.204 178.499 176.300 -0.008 0.000 1.136 156 R CA 1.919 58.029 56.100 0.016 0.000 0.959 156 R CB -0.290 30.014 30.300 0.007 0.000 0.856 156 R HN 0.403 nan 8.270 nan 0.000 0.437 157 K N 0.441 120.826 120.400 -0.025 0.000 2.062 157 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 157 K C 2.213 178.743 176.600 -0.116 0.000 1.051 157 K CA 1.290 57.543 56.287 -0.056 0.000 0.941 157 K CB -0.033 32.436 32.500 -0.050 0.000 0.719 157 K HN 0.206 nan 8.250 nan 0.000 0.440 158 Q N 0.436 120.148 119.800 -0.146 0.000 2.050 158 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 158 Q C 2.208 177.919 176.000 -0.482 0.000 0.980 158 Q CA 1.427 57.006 55.803 -0.372 0.000 0.840 158 Q CB -0.134 28.404 28.738 -0.332 0.000 0.898 158 Q HN 0.091 nan 8.270 nan 0.000 0.424 159 R N 0.361 120.761 120.500 -0.167 0.000 2.120 159 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 159 R C 0.832 177.116 176.300 -0.027 0.000 1.123 159 R CA 1.693 57.794 56.100 0.003 0.000 0.975 159 R CB -0.518 29.870 30.300 0.147 0.000 0.866 159 R HN 0.356 nan 8.270 nan 0.000 0.446 160 G N -0.838 107.929 108.800 -0.055 0.000 2.165 160 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 160 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 160 G C -0.293 174.603 174.900 -0.006 0.000 1.035 160 G CA 0.092 45.170 45.100 -0.038 0.000 0.744 160 G HN 0.298 nan 8.290 nan 0.000 0.501 161 V N 0.373 120.285 119.914 -0.002 0.000 2.881 161 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 161 V C 1.222 177.313 176.094 -0.006 0.000 1.070 161 V CA -0.382 61.919 62.300 0.001 0.000 1.074 161 V CB 1.511 33.338 31.823 0.007 0.000 1.012 161 V HN 0.454 nan 8.190 nan 0.000 0.482 162 R N 3.574 124.069 120.500 -0.007 0.000 2.229 162 R HA 0.438 4.778 4.340 -0.000 0.000 0.332 162 R C -1.186 175.111 176.300 -0.004 0.000 0.989 162 R CA -0.541 55.555 56.100 -0.008 0.000 0.842 162 R CB 1.217 31.512 30.300 -0.009 0.000 1.119 162 R HN 0.564 nan 8.270 nan 0.000 0.456 163 V N 6.219 126.131 119.914 -0.003 0.000 2.446 163 V HA -0.004 4.116 4.120 -0.000 0.000 0.276 163 V C 1.168 177.270 176.094 0.012 0.000 1.030 163 V CA 0.030 62.331 62.300 0.002 0.000 1.033 163 V CB 1.277 33.096 31.823 -0.007 0.000 0.993 163 V HN 0.700 nan 8.190 nan 0.000 0.477 164 V N 3.969 123.901 119.914 0.030 0.000 2.685 164 V HA 0.134 4.254 4.120 -0.000 0.000 0.244 164 V C 0.537 176.704 176.094 0.123 0.000 1.054 164 V CA 1.179 63.511 62.300 0.053 0.000 1.076 164 V CB -0.341 31.506 31.823 0.040 0.000 0.725 164 V HN 1.041 nan 8.190 nan 0.000 0.467 165 H N 0.000 119.063 119.070 -0.011 0.000 2.539 165 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 165 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 165 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496