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 2c8g_1_D DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSAF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAI 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.421 175.510 -0.149 0.000 1.280 44 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 44 N CB 0.000 38.386 38.487 -0.169 0.000 1.341 45 T N -2.215 112.247 114.554 -0.154 0.000 2.934 45 T HA 0.665 5.015 4.350 0.000 0.000 0.283 45 T C -1.003 173.565 174.700 -0.220 0.000 1.005 45 T CA -0.189 61.860 62.100 -0.085 0.000 1.041 45 T CB 0.569 69.412 68.868 -0.041 0.000 1.042 45 T HN 0.577 nan 8.240 nan 0.000 0.505 46 Y N 1.318 121.586 120.300 -0.053 0.000 2.369 46 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 46 Y C 0.728 176.555 175.900 -0.122 0.000 0.961 46 Y CA -0.864 57.194 58.100 -0.069 0.000 1.186 46 Y CB 1.434 39.860 38.460 -0.057 0.000 1.139 46 Y HN 0.778 nan 8.280 nan 0.000 0.494 47 Q N 3.190 122.935 119.800 -0.092 0.000 2.263 47 Q HA -0.005 4.335 4.340 0.000 0.000 0.289 47 Q C -0.605 175.204 176.000 -0.318 0.000 1.061 47 Q CA 0.299 55.934 55.803 -0.279 0.000 0.927 47 Q CB 0.486 28.949 28.738 -0.459 0.000 1.154 47 Q HN 0.707 nan 8.270 nan 0.000 0.378 48 E N 4.541 124.565 120.200 -0.293 0.000 2.155 48 E HA 0.259 4.609 4.350 0.000 0.000 0.264 48 E C -1.360 175.101 176.600 -0.232 0.000 0.886 48 E CA -0.733 55.587 56.400 -0.133 0.000 0.752 48 E CB 0.598 30.324 29.700 0.042 0.000 1.133 48 E HN 0.576 nan 8.360 nan 0.000 0.414 49 F N 2.375 122.332 119.950 0.012 0.000 2.443 49 F HA 0.141 4.668 4.527 0.001 0.000 0.353 49 F C 1.673 177.474 175.800 0.001 0.000 1.101 49 F CA 0.133 58.121 58.000 -0.020 0.000 1.226 49 F CB 1.470 40.443 39.000 -0.045 0.000 1.140 49 F HN 0.528 nan 8.300 nan 0.000 0.557 50 T N -1.727 112.913 114.554 0.145 0.000 3.040 50 T HA 0.234 4.584 4.350 0.000 0.000 0.266 50 T C -0.286 174.448 174.700 0.058 0.000 1.005 50 T CA -0.343 61.797 62.100 0.068 0.000 0.906 50 T CB -0.764 68.123 68.868 0.032 0.000 1.082 50 T HN 0.624 nan 8.240 nan 0.000 0.531 51 N N -0.645 118.110 118.700 0.092 0.000 2.331 51 N HA 0.495 5.235 4.740 0.000 0.000 0.280 51 N C 0.229 175.773 175.510 0.058 0.000 1.155 51 N CA -1.031 52.053 53.050 0.057 0.000 0.822 51 N CB 0.956 39.470 38.487 0.045 0.000 1.619 51 N HN -0.101 nan 8.380 nan 0.000 0.476 52 I N 0.061 120.646 120.570 0.025 0.000 2.361 52 I HA -0.209 3.961 4.170 0.000 0.000 0.251 52 I C 0.873 177.000 176.117 0.016 0.000 1.133 52 I CA 1.129 62.437 61.300 0.013 0.000 1.413 52 I CB -0.153 37.846 38.000 -0.002 0.000 1.073 52 I HN 0.639 nan 8.210 nan 0.000 0.424 53 D N 0.114 120.529 120.400 0.024 0.000 2.162 53 D HA -0.184 4.456 4.640 0.000 0.000 0.203 53 D C 2.042 178.364 176.300 0.036 0.000 0.967 53 D CA 0.796 54.810 54.000 0.024 0.000 0.840 53 D CB -0.278 40.536 40.800 0.023 0.000 0.972 53 D HN 0.409 nan 8.370 nan 0.000 0.482 54 Q N 0.703 120.543 119.800 0.067 0.000 2.096 54 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 54 Q C 1.988 178.031 176.000 0.072 0.000 0.982 54 Q CA 1.607 57.484 55.803 0.123 0.000 0.850 54 Q CB 0.004 28.859 28.738 0.195 0.000 0.901 54 Q HN 0.171 nan 8.270 nan 0.000 0.422 55 A N 0.859 123.644 122.820 -0.059 0.000 1.898 55 A HA -0.162 4.158 4.320 0.000 0.000 0.216 55 A C 2.025 179.477 177.584 -0.220 0.000 1.181 55 A CA 1.462 53.249 52.037 -0.416 0.000 0.620 55 A CB -0.374 18.445 19.000 -0.302 0.000 0.819 55 A HN 0.311 nan 8.150 nan 0.000 0.442 56 K N -0.472 119.888 120.400 -0.068 0.000 2.057 56 K HA -0.084 4.236 4.320 0.000 0.000 0.207 56 K C 2.232 178.771 176.600 -0.101 0.000 1.049 56 K CA 1.106 57.379 56.287 -0.024 0.000 0.931 56 K CB -0.248 32.268 32.500 0.027 0.000 0.714 56 K HN 0.445 nan 8.250 nan 0.000 0.440 57 A N 0.138 122.931 122.820 -0.045 0.000 1.872 57 A HA -0.182 4.138 4.320 0.000 0.000 0.214 57 A C 1.882 179.438 177.584 -0.047 0.000 1.187 57 A CA 1.212 53.232 52.037 -0.028 0.000 0.614 57 A CB -0.957 18.062 19.000 0.031 0.000 0.826 57 A HN 0.632 nan 8.150 nan 0.000 0.442 58 W N 0.843 122.020 121.300 -0.204 0.000 2.338 58 W HA -0.093 4.567 4.660 0.000 0.000 0.304 58 W C 2.152 178.460 176.519 -0.351 0.000 1.212 58 W CA 2.098 59.329 57.345 -0.190 0.000 1.264 58 W CB -0.335 29.041 29.460 -0.140 0.000 1.142 58 W HN 0.260 nan 8.180 nan 0.000 0.512 59 G N -0.168 108.360 108.800 -0.454 0.000 2.394 59 G HA2 -0.299 3.661 3.960 0.000 0.000 0.215 59 G HA3 -0.299 3.661 3.960 0.000 0.000 0.215 59 G C 1.231 175.568 174.900 -0.939 0.000 1.165 59 G CA 1.181 45.529 45.100 -1.252 0.000 0.784 59 G HN 0.421 nan 8.290 nan 0.000 0.535 60 N N 0.893 119.270 118.700 -0.539 0.000 2.120 60 N HA -0.056 4.685 4.740 0.000 0.000 0.188 60 N C 2.527 177.905 175.510 -0.219 0.000 1.024 60 N CA 0.870 53.795 53.050 -0.207 0.000 0.852 60 N CB -0.151 38.275 38.487 -0.101 0.000 1.003 60 N HN 0.341 nan 8.380 nan 0.000 0.424 61 A N 1.017 123.662 122.820 -0.292 0.000 1.908 61 A HA -0.201 4.119 4.320 0.000 0.000 0.218 61 A C 2.116 179.468 177.584 -0.386 0.000 1.181 61 A CA 1.300 53.161 52.037 -0.292 0.000 0.627 61 A CB -0.296 18.535 19.000 -0.282 0.000 0.818 61 A HN 0.175 nan 8.150 nan 0.000 0.445 62 Q N -1.551 117.917 119.800 -0.554 0.000 2.079 62 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 62 Q C 1.939 177.480 176.000 -0.764 0.000 0.974 62 Q CA 1.804 57.278 55.803 -0.549 0.000 0.840 62 Q CB -0.879 27.520 28.738 -0.566 0.000 0.898 62 Q HN 0.856 nan 8.270 nan 0.000 0.430 63 Y N 1.866 121.645 120.300 -0.868 0.000 2.274 63 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 63 Y C 1.470 176.972 175.900 -0.663 0.000 1.145 63 Y CA 1.326 58.767 58.100 -1.097 0.000 1.203 63 Y CB 0.149 38.352 38.460 -0.429 0.000 0.984 63 Y HN -0.088 nan 8.280 nan 0.000 0.533 64 K N 0.831 120.929 120.400 -0.504 0.000 2.504 64 K HA -0.057 4.263 4.320 0.000 0.000 0.195 64 K C 1.353 177.746 176.600 -0.344 0.000 1.036 64 K CA 0.952 57.002 56.287 -0.396 0.000 0.984 64 K CB -0.132 32.257 32.500 -0.186 0.000 0.788 64 K HN 0.492 nan 8.250 nan 0.000 0.488 65 K N -0.767 119.422 120.400 -0.352 0.000 2.379 65 K HA 0.054 4.374 4.320 0.000 0.000 0.194 65 K C 1.401 177.982 176.600 -0.033 0.000 1.031 65 K CA 0.152 56.342 56.287 -0.161 0.000 1.037 65 K CB 0.117 32.563 32.500 -0.090 0.000 0.824 65 K HN -0.035 nan 8.250 nan 0.000 0.516 66 Y N 1.071 121.219 120.300 -0.254 0.000 2.109 66 Y HA -0.004 4.546 4.550 -0.000 0.000 0.285 66 Y C 1.774 177.566 175.900 -0.180 0.000 1.131 66 Y CA 0.874 58.851 58.100 -0.205 0.000 1.121 66 Y CB -1.022 37.299 38.460 -0.232 0.000 0.987 66 Y HN 0.240 nan 8.280 nan 0.000 0.495 67 G N 0.849 109.610 108.800 -0.065 0.000 2.333 67 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 67 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 67 G C -0.156 174.728 174.900 -0.027 0.000 1.059 67 G CA 0.141 45.201 45.100 -0.066 0.000 1.050 67 G HN 0.253 nan 8.290 nan 0.000 0.508 68 L N 0.567 121.784 121.223 -0.009 0.000 2.452 68 L HA 0.452 4.792 4.340 0.000 0.000 0.267 68 L C 1.524 178.397 176.870 0.006 0.000 1.188 68 L CA 0.007 54.849 54.840 0.004 0.000 0.821 68 L CB 0.858 42.941 42.059 0.040 0.000 1.102 68 L HN 0.550 nan 8.230 nan 0.000 0.470 69 S N 0.752 116.453 115.700 0.001 0.000 2.617 69 S HA 0.144 4.614 4.470 0.000 0.000 0.269 69 S C 0.842 175.451 174.600 0.015 0.000 1.292 69 S CA -0.736 57.468 58.200 0.006 0.000 1.010 69 S CB 1.432 64.633 63.200 0.002 0.000 0.944 69 S HN 0.684 nan 8.310 nan 0.000 0.536 70 K N 0.919 121.329 120.400 0.017 0.000 2.089 70 K HA -0.165 4.155 4.320 0.000 0.000 0.210 70 K C 2.120 178.732 176.600 0.019 0.000 1.048 70 K CA 1.911 58.210 56.287 0.021 0.000 0.926 70 K CB -0.563 31.948 32.500 0.017 0.000 0.714 70 K HN 0.692 nan 8.250 nan 0.000 0.448 71 S N 0.859 116.568 115.700 0.015 0.000 2.356 71 S HA -0.146 4.324 4.470 0.000 0.000 0.223 71 S C 1.663 176.269 174.600 0.010 0.000 1.032 71 S CA 1.450 59.658 58.200 0.014 0.000 1.005 71 S CB -0.237 62.971 63.200 0.013 0.000 0.867 71 S HN 0.410 nan 8.310 nan 0.000 0.449 72 E N 1.197 121.397 120.200 0.000 0.000 2.077 72 E HA -0.113 4.237 4.350 0.000 0.000 0.193 72 E C 2.122 178.713 176.600 -0.016 0.000 0.989 72 E CA 0.907 57.295 56.400 -0.020 0.000 0.800 72 E CB -0.095 29.582 29.700 -0.038 0.000 0.746 72 E HN 0.423 nan 8.360 nan 0.000 0.452 73 K N 0.807 121.214 120.400 0.011 0.000 2.097 73 K HA -0.164 4.156 4.320 0.000 0.000 0.206 73 K C 2.047 178.661 176.600 0.024 0.000 1.049 73 K CA 1.183 57.487 56.287 0.028 0.000 0.933 73 K CB -0.012 32.519 32.500 0.052 0.000 0.717 73 K HN 0.118 nan 8.250 nan 0.000 0.442 74 E N 0.213 120.428 120.200 0.025 0.000 2.150 74 E HA -0.156 4.194 4.350 0.000 0.000 0.193 74 E C 1.928 178.551 176.600 0.038 0.000 0.985 74 E CA 0.899 57.319 56.400 0.034 0.000 0.814 74 E CB -0.004 29.715 29.700 0.032 0.000 0.752 74 E HN 0.324 nan 8.360 nan 0.000 0.466 75 A N 0.878 123.712 122.820 0.023 0.000 1.929 75 A HA -0.120 4.200 4.320 0.000 0.000 0.216 75 A C 2.103 179.699 177.584 0.020 0.000 1.176 75 A CA 0.820 52.870 52.037 0.022 0.000 0.628 75 A CB -0.392 18.610 19.000 0.003 0.000 0.816 75 A HN 0.127 nan 8.150 nan 0.000 0.444 76 I N -0.548 120.018 120.570 -0.007 0.000 2.315 76 I HA -0.188 3.982 4.170 0.000 0.000 0.248 76 I C 2.306 178.475 176.117 0.086 0.000 1.117 76 I CA 0.843 62.141 61.300 -0.003 0.000 1.404 76 I CB -0.249 37.720 38.000 -0.051 0.000 1.071 76 I HN 0.135 nan 8.210 nan 0.000 0.419 77 V N -0.006 119.956 119.914 0.080 0.000 2.343 77 V HA -0.321 3.799 4.120 0.000 0.000 0.247 77 V C 2.622 178.808 176.094 0.152 0.000 1.051 77 V CA 2.317 64.696 62.300 0.130 0.000 1.036 77 V CB -0.538 31.354 31.823 0.115 0.000 0.654 77 V HN 0.485 nan 8.190 nan 0.000 0.451 78 S N -1.337 114.427 115.700 0.106 0.000 2.382 78 S HA -0.250 4.221 4.470 0.000 0.000 0.228 78 S C 1.988 176.628 174.600 0.066 0.000 1.027 78 S CA 1.763 60.007 58.200 0.072 0.000 0.991 78 S CB -0.454 62.782 63.200 0.060 0.000 0.823 78 S HN 0.692 nan 8.310 nan 0.000 0.469 79 Y N 2.582 122.872 120.300 -0.017 0.000 2.181 79 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 79 Y C 2.620 178.520 175.900 0.000 0.000 1.146 79 Y CA 2.240 60.320 58.100 -0.034 0.000 1.164 79 Y CB -0.928 37.465 38.460 -0.111 0.000 0.982 79 Y HN 0.481 nan 8.280 nan 0.000 0.515 80 T N -2.401 112.203 114.554 0.083 0.000 3.007 80 T HA -0.099 4.251 4.350 0.000 0.000 0.270 80 T C 1.551 176.218 174.700 -0.056 0.000 1.107 80 T CA 1.409 63.535 62.100 0.044 0.000 1.118 80 T CB -0.233 68.752 68.868 0.195 0.000 0.889 80 T HN 0.363 nan 8.240 nan 0.000 0.506 81 K N 0.773 121.112 120.400 -0.102 0.000 2.211 81 K HA 0.217 4.537 4.320 0.000 0.000 0.201 81 K C 1.160 177.644 176.600 -0.193 0.000 1.052 81 K CA 0.648 56.808 56.287 -0.211 0.000 0.973 81 K CB 0.422 32.790 32.500 -0.221 0.000 0.766 81 K HN 0.191 nan 8.250 nan 0.000 0.466 82 S N 0.041 115.624 115.700 -0.195 0.000 2.902 82 S HA 0.262 4.732 4.470 0.000 0.000 0.250 82 S C 0.783 175.239 174.600 -0.240 0.000 1.046 82 S CA -0.240 57.857 58.200 -0.172 0.000 1.069 82 S CB 1.136 64.275 63.200 -0.102 0.000 0.967 82 S HN 0.287 nan 8.310 nan 0.000 0.530 83 A N 1.597 124.146 122.820 -0.452 0.000 1.908 83 A HA -0.101 4.219 4.320 0.000 0.000 0.218 83 A C 2.250 179.726 177.584 -0.180 0.000 1.181 83 A CA 2.151 53.795 52.037 -0.655 0.000 0.627 83 A CB -0.862 17.586 19.000 -0.921 0.000 0.818 83 A HN 0.457 nan 8.150 nan 0.000 0.445 84 S N -1.103 114.528 115.700 -0.115 0.000 2.359 84 S HA -0.202 4.268 4.470 0.000 0.000 0.224 84 S C 2.040 176.642 174.600 0.002 0.000 1.035 84 S CA 1.595 59.782 58.200 -0.022 0.000 1.018 84 S CB -0.265 62.920 63.200 -0.025 0.000 0.876 84 S HN 0.727 nan 8.310 nan 0.000 0.448 85 E N 0.212 120.396 120.200 -0.028 0.000 2.106 85 E HA -0.084 4.266 4.350 0.000 0.000 0.192 85 E C 1.936 178.534 176.600 -0.002 0.000 0.984 85 E CA 0.883 57.268 56.400 -0.025 0.000 0.806 85 E CB -0.076 29.594 29.700 -0.051 0.000 0.750 85 E HN 0.512 nan 8.360 nan 0.000 0.458 86 I N 1.245 121.840 120.570 0.041 0.000 2.233 86 I HA -0.228 3.942 4.170 0.000 0.000 0.243 86 I C 2.056 178.309 176.117 0.226 0.000 1.093 86 I CA 0.642 62.025 61.300 0.137 0.000 1.380 86 I CB -0.343 37.807 38.000 0.250 0.000 1.067 86 I HN 0.065 nan 8.210 nan 0.000 0.413 87 N N 1.364 120.215 118.700 0.250 0.000 2.166 87 N HA -0.112 4.628 4.740 0.000 0.000 0.186 87 N C 1.928 177.551 175.510 0.188 0.000 1.019 87 N CA 1.564 54.775 53.050 0.267 0.000 0.856 87 N CB -0.759 37.893 38.487 0.275 0.000 0.993 87 N HN 0.413 nan 8.380 nan 0.000 0.426 88 G N 1.033 109.909 108.800 0.126 0.000 2.440 88 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 88 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 88 G C 1.683 176.635 174.900 0.087 0.000 1.154 88 G CA 0.729 45.885 45.100 0.093 0.000 0.767 88 G HN 0.303 nan 8.290 nan 0.000 0.552 89 K N -0.477 119.961 120.400 0.064 0.000 2.155 89 K HA 0.191 4.511 4.320 0.000 0.000 0.203 89 K C 2.500 179.247 176.600 0.244 0.000 1.052 89 K CA 0.327 56.641 56.287 0.045 0.000 0.948 89 K CB -0.155 32.205 32.500 -0.233 0.000 0.728 89 K HN 0.266 nan 8.250 nan 0.000 0.448 90 L N 0.135 121.530 121.223 0.286 0.000 2.056 90 L HA -0.155 4.185 4.340 0.000 0.000 0.207 90 L C 2.398 179.346 176.870 0.131 0.000 1.078 90 L CA 1.200 56.208 54.840 0.280 0.000 0.749 90 L CB -0.246 41.974 42.059 0.269 0.000 0.901 90 L HN 0.110 nan 8.230 nan 0.000 0.433 91 R N -0.434 120.162 120.500 0.160 0.000 2.070 91 R HA -0.218 4.122 4.340 0.000 0.000 0.233 91 R C 2.310 178.609 176.300 -0.000 0.000 1.137 91 R CA 1.590 57.776 56.100 0.143 0.000 0.945 91 R CB -0.444 29.970 30.300 0.189 0.000 0.845 91 R HN 0.355 nan 8.270 nan 0.000 0.430 92 Q N 0.509 120.335 119.800 0.043 0.000 2.133 92 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 92 Q C 0.848 176.839 176.000 -0.014 0.000 0.991 92 Q CA 1.577 57.395 55.803 0.025 0.000 0.867 92 Q CB 0.062 28.831 28.738 0.050 0.000 0.911 92 Q HN 0.356 nan 8.270 nan 0.000 0.417 93 N N -0.233 118.462 118.700 -0.009 0.000 2.235 93 N HA 0.030 4.770 4.740 0.000 0.000 0.209 93 N C -0.590 174.798 175.510 -0.203 0.000 1.122 93 N CA 0.091 53.119 53.050 -0.036 0.000 0.845 93 N CB 0.802 39.356 38.487 0.111 0.000 1.004 93 N HN 0.045 nan 8.380 nan 0.000 0.499 94 K N -0.023 120.098 120.400 -0.465 0.000 3.035 94 K HA -0.220 4.100 4.320 0.000 0.000 0.262 94 K C 0.880 177.143 176.600 -0.561 0.000 1.024 94 K CA 0.787 56.479 56.287 -0.991 0.000 0.748 94 K CB -1.790 30.395 32.500 -0.524 0.000 1.247 94 K HN 0.484 nan 8.250 nan 0.000 0.482 95 G N -2.321 106.314 108.800 -0.274 0.000 2.179 95 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 95 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 95 G C 0.127 174.946 174.900 -0.134 0.000 0.977 95 G CA -0.037 45.056 45.100 -0.012 0.000 0.641 95 G HN 0.382 nan 8.290 nan 0.000 0.533 96 V N 2.181 121.982 119.914 -0.189 0.000 2.427 96 V HA 0.452 4.572 4.120 0.000 0.000 0.268 96 V C 1.573 177.398 176.094 -0.449 0.000 1.046 96 V CA 0.388 62.548 62.300 -0.233 0.000 0.970 96 V CB 1.081 32.808 31.823 -0.160 0.000 1.001 96 V HN 0.576 nan 8.190 nan 0.000 0.476 97 I N 1.282 121.532 120.570 -0.533 0.000 3.976 97 I HA 0.283 4.453 4.170 0.000 0.000 0.337 97 I C 1.511 177.296 176.117 -0.554 0.000 1.359 97 I CA 0.270 60.984 61.300 -0.977 0.000 1.098 97 I CB -0.227 37.385 38.000 -0.647 0.000 1.027 97 I HN 0.543 nan 8.210 nan 0.000 0.394 98 N N 2.312 120.838 118.700 -0.291 0.000 2.223 98 N HA -0.082 4.658 4.740 0.000 0.000 0.185 98 N C 1.846 177.330 175.510 -0.042 0.000 1.016 98 N CA 1.649 54.624 53.050 -0.125 0.000 0.863 98 N CB -0.099 38.337 38.487 -0.086 0.000 0.983 98 N HN 0.512 nan 8.380 nan 0.000 0.429 99 G N -1.723 107.068 108.800 -0.016 0.000 3.233 99 G HA2 0.103 4.063 3.960 0.000 0.000 0.227 99 G HA3 0.103 4.063 3.960 0.000 0.000 0.227 99 G C -0.280 174.799 174.900 0.298 0.000 1.175 99 G CA -0.377 44.792 45.100 0.115 0.000 0.781 99 G HN 0.060 nan 8.290 nan 0.000 0.542 100 F N 0.913 120.873 119.950 0.017 0.000 2.382 100 F HA 0.423 4.950 4.527 0.000 0.000 0.331 100 F C -1.612 174.201 175.800 0.023 0.000 1.121 100 F CA -3.479 54.535 58.000 0.024 0.000 1.183 100 F CB 0.587 39.608 39.000 0.036 0.000 1.207 100 F HN -0.121 nan 8.300 nan 0.000 0.555 101 P HA 0.016 nan 4.420 nan 0.000 0.269 101 P C 0.666 178.035 177.300 0.115 0.000 1.211 101 P CA 0.272 63.430 63.100 0.096 0.000 0.781 101 P CB 0.484 32.205 31.700 0.035 0.000 0.877 102 S N 0.645 116.393 115.700 0.079 0.000 2.399 102 S HA -0.135 4.335 4.470 0.000 0.000 0.231 102 S C 1.524 176.168 174.600 0.074 0.000 1.022 102 S CA 1.171 59.415 58.200 0.073 0.000 0.983 102 S CB -0.626 62.605 63.200 0.050 0.000 0.803 102 S HN 0.516 nan 8.310 nan 0.000 0.480 103 N N 1.529 120.267 118.700 0.064 0.000 2.142 103 N HA -0.048 4.692 4.740 0.000 0.000 0.186 103 N C 1.769 177.331 175.510 0.086 0.000 1.023 103 N CA 0.824 53.910 53.050 0.060 0.000 0.852 103 N CB -0.586 37.926 38.487 0.041 0.000 0.998 103 N HN 0.342 nan 8.380 nan 0.000 0.424 104 L N 1.016 122.304 121.223 0.108 0.000 2.056 104 L HA -0.006 4.334 4.340 0.000 0.000 0.207 104 L C 2.306 179.322 176.870 0.243 0.000 1.078 104 L CA 0.685 55.624 54.840 0.165 0.000 0.749 104 L CB -0.198 41.941 42.059 0.134 0.000 0.901 104 L HN 0.047 nan 8.230 nan 0.000 0.433 105 I N -0.413 120.296 120.570 0.233 0.000 2.163 105 I HA -0.364 3.806 4.170 0.000 0.000 0.243 105 I C 2.613 178.806 176.117 0.126 0.000 1.085 105 I CA 1.416 62.821 61.300 0.175 0.000 1.347 105 I CB -0.356 37.714 38.000 0.117 0.000 1.044 105 I HN 0.225 nan 8.210 nan 0.000 0.408 106 K N 0.434 120.896 120.400 0.103 0.000 2.097 106 K HA -0.237 4.083 4.320 0.000 0.000 0.205 106 K C 2.182 178.834 176.600 0.087 0.000 1.050 106 K CA 1.382 57.716 56.287 0.079 0.000 0.938 106 K CB -0.055 32.481 32.500 0.061 0.000 0.718 106 K HN 0.367 nan 8.250 nan 0.000 0.442 107 Q N 0.387 120.250 119.800 0.105 0.000 2.046 107 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 107 Q C 1.973 178.051 176.000 0.130 0.000 0.975 107 Q CA 1.292 57.157 55.803 0.102 0.000 0.836 107 Q CB 0.166 28.968 28.738 0.107 0.000 0.896 107 Q HN 0.099 nan 8.270 nan 0.000 0.428 108 V N 1.402 121.433 119.914 0.195 0.000 2.295 108 V HA -0.265 3.855 4.120 0.000 0.000 0.246 108 V C 1.982 178.201 176.094 0.208 0.000 1.049 108 V CA 2.210 64.671 62.300 0.267 0.000 1.024 108 V CB -0.552 31.455 31.823 0.306 0.000 0.648 108 V HN 0.411 nan 8.190 nan 0.000 0.447 109 E N -0.164 120.118 120.200 0.138 0.000 2.153 109 E HA -0.191 4.159 4.350 0.000 0.000 0.194 109 E C 2.195 178.849 176.600 0.091 0.000 0.988 109 E CA 1.134 57.595 56.400 0.101 0.000 0.811 109 E CB -0.173 29.567 29.700 0.067 0.000 0.746 109 E HN 0.511 nan 8.360 nan 0.000 0.466 110 L N 0.421 121.689 121.223 0.075 0.000 2.109 110 L HA -0.152 4.188 4.340 0.000 0.000 0.207 110 L C 2.346 179.226 176.870 0.018 0.000 1.086 110 L CA 0.667 55.531 54.840 0.040 0.000 0.760 110 L CB -0.204 41.870 42.059 0.026 0.000 0.910 110 L HN 0.154 nan 8.230 nan 0.000 0.437 111 L N -0.498 120.744 121.223 0.032 0.000 2.017 111 L HA -0.235 4.105 4.340 0.000 0.000 0.208 111 L C 2.273 179.235 176.870 0.153 0.000 1.073 111 L CA 1.163 55.986 54.840 -0.029 0.000 0.745 111 L CB -0.625 41.364 42.059 -0.116 0.000 0.894 111 L HN 0.273 nan 8.230 nan 0.000 0.432 112 D N 0.069 120.651 120.400 0.305 0.000 2.104 112 D HA -0.228 4.412 4.640 0.000 0.000 0.194 112 D C 2.109 178.559 176.300 0.250 0.000 0.994 112 D CA 1.291 55.505 54.000 0.357 0.000 0.830 112 D CB -0.126 40.807 40.800 0.222 0.000 0.959 112 D HN 0.187 nan 8.370 nan 0.000 0.452 113 K N 0.526 121.002 120.400 0.127 0.000 2.148 113 K HA -0.099 4.221 4.320 0.000 0.000 0.204 113 K C 2.073 178.687 176.600 0.024 0.000 1.050 113 K CA 1.198 57.527 56.287 0.070 0.000 0.942 113 K CB 0.051 32.574 32.500 0.038 0.000 0.724 113 K HN 0.139 nan 8.250 nan 0.000 0.446 114 S N -0.282 115.386 115.700 -0.053 0.000 2.447 114 S HA -0.106 4.364 4.470 0.000 0.000 0.233 114 S C 1.664 176.113 174.600 -0.251 0.000 1.006 114 S CA 0.619 58.710 58.200 -0.183 0.000 0.957 114 S CB -0.449 62.580 63.200 -0.285 0.000 0.773 114 S HN 0.209 nan 8.310 nan 0.000 0.507 115 F N 2.769 122.683 119.950 -0.061 0.000 2.407 115 F HA 0.151 4.678 4.527 0.001 0.000 0.299 115 F C 2.080 177.840 175.800 -0.067 0.000 1.097 115 F CA 0.522 58.480 58.000 -0.071 0.000 1.422 115 F CB -0.907 38.083 39.000 -0.017 0.000 1.067 115 F HN 0.298 nan 8.300 nan 0.000 0.539 116 N N 0.100 118.865 118.700 0.107 0.000 2.348 116 N HA -0.174 4.567 4.740 0.000 0.000 0.185 116 N C 1.305 176.814 175.510 -0.001 0.000 1.019 116 N CA 0.915 53.995 53.050 0.051 0.000 0.880 116 N CB -0.126 38.383 38.487 0.036 0.000 0.965 116 N HN 0.317 nan 8.380 nan 0.000 0.437 117 K N -0.139 120.222 120.400 -0.066 0.000 2.367 117 K HA 0.212 4.532 4.320 0.000 0.000 0.194 117 K C -0.070 176.384 176.600 -0.244 0.000 1.027 117 K CA 0.303 56.524 56.287 -0.111 0.000 1.075 117 K CB 0.537 32.969 32.500 -0.112 0.000 0.845 117 K HN 0.142 nan 8.250 nan 0.000 0.529 118 M N 2.314 121.735 119.600 -0.299 0.000 2.006 118 M HA 0.277 4.757 4.480 0.000 0.000 0.314 118 M C -0.982 175.293 176.300 -0.041 0.000 0.926 118 M CA -0.447 54.575 55.300 -0.464 0.000 0.906 118 M CB 1.173 33.336 32.600 -0.729 0.000 1.422 118 M HN -0.241 nan 8.290 nan 0.000 0.397 119 K N 1.167 121.595 120.400 0.047 0.000 2.375 119 K HA 0.513 4.833 4.320 0.000 0.000 0.249 119 K C -0.393 176.312 176.600 0.175 0.000 0.942 119 K CA -0.696 55.663 56.287 0.121 0.000 0.806 119 K CB 2.483 35.039 32.500 0.094 0.000 1.227 119 K HN 0.415 nan 8.250 nan 0.000 0.430 120 T N 2.253 116.937 114.554 0.217 0.000 2.869 120 T HA 0.202 4.552 4.350 0.000 0.000 0.295 120 T C -1.579 173.261 174.700 0.233 0.000 0.987 120 T CA -1.595 60.684 62.100 0.299 0.000 1.109 120 T CB 0.494 69.591 68.868 0.383 0.000 0.932 120 T HN 0.275 nan 8.240 nan 0.000 0.518 121 P HA 0.129 nan 4.420 nan 0.000 0.249 121 P C -0.167 177.247 177.300 0.190 0.000 1.229 121 P CA 0.396 63.601 63.100 0.174 0.000 0.788 121 P CB 0.097 31.876 31.700 0.132 0.000 1.072 122 E N -1.711 118.636 120.200 0.245 0.000 2.437 122 E HA 0.337 4.687 4.350 0.000 0.000 0.280 122 E C -1.073 175.595 176.600 0.113 0.000 1.044 122 E CA -1.115 55.376 56.400 0.151 0.000 0.826 122 E CB -0.060 29.735 29.700 0.157 0.000 1.358 122 E HN -0.333 nan 8.360 nan 0.000 0.459 123 N N 1.019 119.700 118.700 -0.031 0.000 2.447 123 N HA 0.264 5.004 4.740 0.000 0.000 0.263 123 N C -0.396 175.121 175.510 0.012 0.000 1.226 123 N CA 0.294 53.264 53.050 -0.134 0.000 0.906 123 N CB -0.005 38.086 38.487 -0.660 0.000 1.060 123 N HN 0.493 nan 8.380 nan 0.000 0.468 124 I N -2.030 118.669 120.570 0.215 0.000 2.969 124 I HA 0.585 4.755 4.170 0.000 0.000 0.307 124 I C -0.683 175.556 176.117 0.203 0.000 1.149 124 I CA -1.301 60.085 61.300 0.144 0.000 1.008 124 I CB 2.056 40.114 38.000 0.097 0.000 1.232 124 I HN 0.178 nan 8.210 nan 0.000 0.435 125 M N 4.543 124.190 119.600 0.079 0.000 2.205 125 M HA 0.619 5.099 4.480 0.000 0.000 0.344 125 M C -1.625 174.660 176.300 -0.026 0.000 1.085 125 M CA -0.240 55.030 55.300 -0.050 0.000 1.001 125 M CB 1.242 33.757 32.600 -0.141 0.000 1.626 125 M HN 0.584 nan 8.290 nan 0.000 0.442 126 L N 4.210 125.391 121.223 -0.071 0.000 2.322 126 L HA 0.695 5.035 4.340 0.000 0.000 0.269 126 L C -1.260 175.518 176.870 -0.154 0.000 1.012 126 L CA -0.782 54.104 54.840 0.078 0.000 0.815 126 L CB 1.706 43.888 42.059 0.205 0.000 1.295 126 L HN 0.592 nan 8.230 nan 0.000 0.438 127 F N 0.186 120.252 119.950 0.194 0.000 2.563 127 F HA 0.664 5.191 4.527 0.000 0.000 0.316 127 F C -0.008 175.797 175.800 0.008 0.000 1.076 127 F CA -0.629 57.421 58.000 0.083 0.000 0.921 127 F CB 2.048 41.157 39.000 0.182 0.000 1.209 127 F HN 0.254 nan 8.300 nan 0.000 0.462 128 R N 0.322 120.701 120.500 -0.201 0.000 2.651 128 R HA 0.682 5.022 4.340 0.000 0.000 0.278 128 R C -0.828 174.875 176.300 -0.996 0.000 1.010 128 R CA -0.916 54.797 56.100 -0.645 0.000 0.896 128 R CB 2.267 32.416 30.300 -0.251 0.000 1.211 128 R HN 0.892 nan 8.270 nan 0.000 0.456 129 G N 1.648 109.545 108.800 -1.504 0.000 2.388 129 G HA2 0.456 4.417 3.960 0.000 0.000 0.330 129 G HA3 0.456 4.417 3.960 0.000 0.000 0.330 129 G C -1.101 173.541 174.900 -0.430 0.000 1.142 129 G CA -0.214 44.423 45.100 -0.771 0.000 0.908 129 G HN 0.508 nan 8.290 nan 0.000 0.473 130 D N 0.255 120.469 120.400 -0.309 0.000 2.596 130 D HA 0.281 4.921 4.640 0.000 0.000 0.234 130 D C -0.977 175.275 176.300 -0.080 0.000 1.181 130 D CA -0.414 53.453 54.000 -0.223 0.000 0.856 130 D CB 2.918 43.445 40.800 -0.455 0.000 1.498 130 D HN 0.249 nan 8.370 nan 0.000 0.446 131 D N 0.244 120.647 120.400 0.005 0.000 2.388 131 D HA 0.222 4.862 4.640 0.000 0.000 0.254 131 D C -1.483 174.878 176.300 0.103 0.000 1.111 131 D CA -1.501 52.530 54.000 0.051 0.000 0.993 131 D CB 1.164 42.001 40.800 0.062 0.000 1.118 131 D HN -0.068 nan 8.370 nan 0.000 0.502 132 P HA -0.135 nan 4.420 nan 0.000 0.217 132 P C 0.948 178.364 177.300 0.193 0.000 1.148 132 P CA 1.498 64.688 63.100 0.149 0.000 0.828 132 P CB 0.138 31.930 31.700 0.155 0.000 0.783 133 A N -1.213 121.711 122.820 0.173 0.000 2.024 133 A HA -0.245 4.075 4.320 0.000 0.000 0.220 133 A C 2.152 179.846 177.584 0.183 0.000 1.164 133 A CA 1.326 53.467 52.037 0.174 0.000 0.643 133 A CB -1.922 17.159 19.000 0.135 0.000 0.806 133 A HN 0.211 nan 8.150 nan 0.000 0.451 134 Y N 0.539 120.873 120.300 0.056 0.000 2.241 134 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 134 Y C 1.627 177.528 175.900 0.002 0.000 1.166 134 Y CA 1.958 60.067 58.100 0.015 0.000 1.203 134 Y CB -0.212 38.223 38.460 -0.042 0.000 0.977 134 Y HN 0.256 nan 8.280 nan 0.000 0.529 135 L N -0.366 120.819 121.223 -0.064 0.000 2.509 135 L HA 0.293 4.633 4.340 0.000 0.000 0.222 135 L C 0.957 178.045 176.870 0.364 0.000 1.123 135 L CA 0.400 55.197 54.840 -0.072 0.000 0.856 135 L CB -0.487 41.393 42.059 -0.298 0.000 0.985 135 L HN 0.394 nan 8.230 nan 0.000 0.456 136 G N -0.934 108.063 108.800 0.329 0.000 2.334 136 G HA2 -0.110 3.850 3.960 0.000 0.000 0.566 136 G HA3 -0.110 3.850 3.960 0.000 0.000 0.566 136 G C 0.416 175.466 174.900 0.250 0.000 1.413 136 G CA -0.170 45.115 45.100 0.308 0.000 0.993 136 G HN -0.007 nan 8.290 nan 0.000 0.642 137 T N -1.639 112.993 114.554 0.130 0.000 2.833 137 T HA -0.120 4.230 4.350 0.000 0.000 0.269 137 T C 1.895 176.610 174.700 0.025 0.000 1.054 137 T CA 2.136 64.282 62.100 0.076 0.000 1.135 137 T CB -0.199 68.694 68.868 0.041 0.000 0.869 137 T HN 0.951 nan 8.240 nan 0.000 0.466 138 E N 0.806 120.971 120.200 -0.058 0.000 2.418 138 E HA -0.077 4.273 4.350 0.000 0.000 0.197 138 E C 1.187 177.553 176.600 -0.390 0.000 1.026 138 E CA 0.684 56.934 56.400 -0.249 0.000 0.862 138 E CB -0.559 28.920 29.700 -0.369 0.000 0.799 138 E HN 0.671 nan 8.360 nan 0.000 0.518 139 F N 0.962 120.946 119.950 0.056 0.000 2.746 139 F HA 0.202 4.729 4.527 0.000 0.000 0.297 139 F C 2.600 178.438 175.800 0.065 0.000 1.113 139 F CA -0.053 57.989 58.000 0.070 0.000 1.367 139 F CB 0.094 39.153 39.000 0.099 0.000 1.111 139 F HN -0.022 nan 8.300 nan 0.000 0.590 140 Q N 0.864 120.777 119.800 0.189 0.000 2.077 140 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 140 Q C 1.062 177.125 176.000 0.105 0.000 0.989 140 Q CA 1.869 57.754 55.803 0.137 0.000 0.853 140 Q CB -0.009 28.785 28.738 0.094 0.000 0.907 140 Q HN 0.266 nan 8.270 nan 0.000 0.418 141 N N -1.295 117.451 118.700 0.076 0.000 2.234 141 N HA 0.049 4.789 4.740 0.000 0.000 0.227 141 N C 0.135 175.678 175.510 0.055 0.000 1.151 141 N CA 0.825 53.909 53.050 0.056 0.000 0.865 141 N CB 1.403 39.909 38.487 0.032 0.000 1.066 141 N HN 0.353 nan 8.380 nan 0.000 0.515 142 T N -3.257 111.346 114.554 0.082 0.000 2.969 142 T HA 0.120 4.470 4.350 0.000 0.000 0.258 142 T C 1.542 176.329 174.700 0.146 0.000 0.962 142 T CA -0.172 61.979 62.100 0.085 0.000 0.903 142 T CB 0.003 68.893 68.868 0.035 0.000 1.177 142 T HN -0.075 nan 8.240 nan 0.000 0.511 143 L N 0.578 121.921 121.223 0.200 0.000 2.141 143 L HA 0.440 4.780 4.340 0.000 0.000 0.209 143 L C -0.028 176.922 176.870 0.133 0.000 1.094 143 L CA 1.246 56.218 54.840 0.220 0.000 0.763 143 L CB -0.388 41.800 42.059 0.214 0.000 0.908 143 L HN 0.262 nan 8.230 nan 0.000 0.437 144 L N -0.256 121.026 121.223 0.097 0.000 2.317 144 L HA 0.319 4.659 4.340 0.000 0.000 0.281 144 L C 0.175 177.077 176.870 0.052 0.000 1.024 144 L CA -0.094 54.784 54.840 0.063 0.000 0.810 144 L CB 1.326 43.415 42.059 0.050 0.000 1.240 144 L HN 0.092 nan 8.230 nan 0.000 0.427 145 N N -0.108 118.616 118.700 0.040 0.000 2.326 145 N HA 0.059 4.799 4.740 0.000 0.000 0.239 145 N C 0.989 176.514 175.510 0.025 0.000 1.301 145 N CA 0.443 53.511 53.050 0.031 0.000 0.909 145 N CB 0.550 39.051 38.487 0.024 0.000 1.156 145 N HN 0.747 nan 8.380 nan 0.000 0.462 146 S N 0.127 115.839 115.700 0.021 0.000 2.399 146 S HA -0.241 4.229 4.470 0.000 0.000 0.231 146 S C 1.129 175.737 174.600 0.013 0.000 1.022 146 S CA 1.519 59.729 58.200 0.017 0.000 0.983 146 S CB -0.782 62.427 63.200 0.015 0.000 0.803 146 S HN 0.826 nan 8.310 nan 0.000 0.480 147 N N 0.419 119.126 118.700 0.011 0.000 2.449 147 N HA 0.308 5.048 4.740 0.000 0.000 0.191 147 N C 1.243 176.756 175.510 0.005 0.000 1.161 147 N CA 0.345 53.399 53.050 0.007 0.000 0.863 147 N CB -0.052 38.438 38.487 0.005 0.000 0.980 147 N HN 0.534 nan 8.380 nan 0.000 0.458 148 G N 0.418 109.223 108.800 0.008 0.000 2.217 148 G HA2 -0.352 3.608 3.960 0.000 0.000 0.246 148 G HA3 -0.352 3.608 3.960 0.000 0.000 0.246 148 G C 0.339 175.238 174.900 -0.001 0.000 0.990 148 G CA 0.536 45.639 45.100 0.006 0.000 0.627 148 G HN 0.674 nan 8.290 nan 0.000 0.522 149 T N 0.233 114.784 114.554 -0.004 0.000 2.898 149 T HA 0.587 4.938 4.350 0.000 0.000 0.301 149 T C 0.774 175.468 174.700 -0.011 0.000 1.049 149 T CA -0.573 61.517 62.100 -0.017 0.000 1.095 149 T CB 1.366 70.223 68.868 -0.019 0.000 0.976 149 T HN 0.424 nan 8.240 nan 0.000 0.539 150 I N 2.567 123.116 120.570 -0.035 0.000 2.533 150 I HA 0.099 4.270 4.170 0.000 0.000 0.284 150 I C 0.971 177.096 176.117 0.013 0.000 1.109 150 I CA -0.317 60.971 61.300 -0.020 0.000 1.412 150 I CB -0.589 37.350 38.000 -0.101 0.000 1.396 150 I HN 0.830 nan 8.210 nan 0.000 0.543 151 N N 4.911 123.649 118.700 0.065 0.000 2.483 151 N HA -0.032 4.708 4.740 0.000 0.000 0.264 151 N C 0.869 176.459 175.510 0.135 0.000 1.197 151 N CA 0.094 53.196 53.050 0.087 0.000 0.927 151 N CB 0.808 39.353 38.487 0.097 0.000 1.065 151 N HN 0.324 nan 8.380 nan 0.000 0.461 152 K N 1.217 121.688 120.400 0.119 0.000 2.103 152 K HA -0.017 4.303 4.320 0.000 0.000 0.204 152 K C 1.502 178.221 176.600 0.198 0.000 1.052 152 K CA 1.358 57.746 56.287 0.170 0.000 0.945 152 K CB -0.069 32.499 32.500 0.114 0.000 0.722 152 K HN 0.601 nan 8.250 nan 0.000 0.443 153 T N 0.272 114.910 114.554 0.139 0.000 2.777 153 T HA -0.107 4.243 4.350 0.000 0.000 0.266 153 T C 1.846 176.639 174.700 0.154 0.000 1.040 153 T CA 1.319 63.488 62.100 0.116 0.000 1.141 153 T CB -0.310 68.605 68.868 0.077 0.000 0.868 153 T HN 0.300 nan 8.240 nan 0.000 0.444 154 A N 1.066 124.006 122.820 0.200 0.000 1.933 154 A HA -0.027 4.293 4.320 0.000 0.000 0.218 154 A C 1.984 179.781 177.584 0.355 0.000 1.175 154 A CA 1.229 53.451 52.037 0.308 0.000 0.628 154 A CB -0.909 18.284 19.000 0.320 0.000 0.814 154 A HN 0.481 nan 8.150 nan 0.000 0.444 155 F N 0.993 121.016 119.950 0.121 0.000 2.171 155 F HA -0.107 4.420 4.527 0.000 0.000 0.300 155 F C 2.124 177.964 175.800 0.067 0.000 1.090 155 F CA 1.865 59.903 58.000 0.065 0.000 1.293 155 F CB -0.103 38.920 39.000 0.037 0.000 1.013 155 F HN 0.219 nan 8.300 nan 0.000 0.486 156 E N 0.545 120.708 120.200 -0.063 0.000 2.106 156 E HA -0.146 4.204 4.350 0.000 0.000 0.192 156 E C 2.171 178.721 176.600 -0.083 0.000 0.984 156 E CA 0.827 57.131 56.400 -0.159 0.000 0.806 156 E CB -0.253 29.428 29.700 -0.032 0.000 0.750 156 E HN 0.400 nan 8.360 nan 0.000 0.458 157 K N 0.633 121.069 120.400 0.060 0.000 2.057 157 K HA -0.024 4.296 4.320 0.000 0.000 0.206 157 K C 2.083 178.796 176.600 0.189 0.000 1.050 157 K CA 1.026 57.400 56.287 0.144 0.000 0.935 157 K CB -0.343 32.302 32.500 0.242 0.000 0.715 157 K HN 0.057 nan 8.250 nan 0.000 0.439 158 A N 1.965 124.865 122.820 0.133 0.000 1.930 158 A HA -0.151 4.169 4.320 0.000 0.000 0.217 158 A C 2.113 179.666 177.584 -0.052 0.000 1.175 158 A CA 1.371 53.357 52.037 -0.085 0.000 0.627 158 A CB -0.245 18.570 19.000 -0.308 0.000 0.815 158 A HN 0.225 nan 8.150 nan 0.000 0.443 159 K N -0.343 119.937 120.400 -0.200 0.000 2.057 159 K HA -0.061 4.259 4.320 0.000 0.000 0.206 159 K C 2.345 178.869 176.600 -0.128 0.000 1.050 159 K CA 1.072 57.231 56.287 -0.214 0.000 0.935 159 K CB -0.338 31.926 32.500 -0.394 0.000 0.715 159 K HN 0.431 nan 8.250 nan 0.000 0.439 160 A N 1.912 124.663 122.820 -0.115 0.000 1.908 160 A HA -0.235 4.085 4.320 0.000 0.000 0.218 160 A C 2.066 179.566 177.584 -0.139 0.000 1.181 160 A CA 1.819 53.796 52.037 -0.099 0.000 0.627 160 A CB -0.358 18.600 19.000 -0.070 0.000 0.818 160 A HN 0.244 nan 8.150 nan 0.000 0.445 161 K N -2.347 117.937 120.400 -0.194 0.000 2.103 161 K HA -0.023 4.297 4.320 0.000 0.000 0.204 161 K C 0.995 177.225 176.600 -0.616 0.000 1.052 161 K CA 1.467 57.489 56.287 -0.441 0.000 0.945 161 K CB -0.106 32.039 32.500 -0.592 0.000 0.722 161 K HN 0.433 nan 8.250 nan 0.000 0.443 162 F N -0.145 119.742 119.950 -0.105 0.000 2.711 162 F HA 0.206 4.733 4.527 0.000 0.000 0.296 162 F C 0.175 175.890 175.800 -0.142 0.000 1.096 162 F CA -0.768 57.156 58.000 -0.127 0.000 1.280 162 F CB 0.098 39.020 39.000 -0.129 0.000 1.060 162 F HN -0.105 nan 8.300 nan 0.000 0.608 163 L N 2.108 123.342 121.223 0.020 0.000 2.513 163 L HA 0.096 4.436 4.340 0.000 0.000 0.272 163 L C 0.896 177.723 176.870 -0.073 0.000 1.187 163 L CA -0.008 54.811 54.840 -0.034 0.000 0.895 163 L CB -0.579 41.449 42.059 -0.052 0.000 1.147 163 L HN 0.394 nan 8.230 nan 0.000 0.483 164 N N 2.060 120.683 118.700 -0.128 0.000 2.747 164 N HA -0.234 4.506 4.740 0.000 0.000 0.249 164 N C -0.970 174.392 175.510 -0.246 0.000 1.107 164 N CA 1.277 54.241 53.050 -0.143 0.000 0.707 164 N CB -0.613 37.902 38.487 0.048 0.000 1.054 164 N HN 0.751 nan 8.380 nan 0.000 0.555 165 K N -0.231 119.940 120.400 -0.382 0.000 2.340 165 K HA 0.361 4.681 4.320 0.000 0.000 0.244 165 K C -0.817 175.622 176.600 -0.270 0.000 0.973 165 K CA -0.926 55.233 56.287 -0.214 0.000 0.828 165 K CB 1.054 33.498 32.500 -0.094 0.000 1.226 165 K HN 0.013 nan 8.250 nan 0.000 0.437 166 D N 1.410 121.773 120.400 -0.061 0.000 2.313 166 D HA 0.216 4.856 4.640 0.000 0.000 0.247 166 D C -0.403 175.797 176.300 -0.166 0.000 1.094 166 D CA 0.027 53.992 54.000 -0.058 0.000 0.925 166 D CB 1.025 41.829 40.800 0.007 0.000 1.188 166 D HN 0.258 nan 8.370 nan 0.000 0.430 167 R N 1.439 121.729 120.500 -0.351 0.000 2.538 167 R HA 0.441 4.781 4.340 0.000 0.000 0.292 167 R C -1.607 174.345 176.300 -0.578 0.000 1.008 167 R CA -0.837 54.984 56.100 -0.464 0.000 0.896 167 R CB 1.011 30.947 30.300 -0.607 0.000 1.187 167 R HN 0.269 nan 8.270 nan 0.000 0.440 168 L N 3.092 124.054 121.223 -0.435 0.000 2.289 168 L HA 0.484 4.825 4.340 0.000 0.000 0.285 168 L C -0.899 175.659 176.870 -0.520 0.000 1.049 168 L CA -0.098 54.441 54.840 -0.501 0.000 0.804 168 L CB 1.496 43.217 42.059 -0.564 0.000 1.195 168 L HN 0.666 nan 8.230 nan 0.000 0.428 169 E N 3.088 123.038 120.200 -0.416 0.000 2.145 169 E HA 0.241 4.592 4.350 0.000 0.000 0.270 169 E C -0.513 175.912 176.600 -0.292 0.000 0.906 169 E CA -0.171 56.080 56.400 -0.248 0.000 0.761 169 E CB 0.800 30.513 29.700 0.021 0.000 1.116 169 E HN 0.548 nan 8.360 nan 0.000 0.408 170 Y N 2.395 122.658 120.300 -0.062 0.000 2.263 170 Y HA 0.180 4.730 4.550 0.000 0.000 0.292 170 Y C 1.541 177.427 175.900 -0.022 0.000 1.130 170 Y CA 1.177 59.258 58.100 -0.033 0.000 1.179 170 Y CB -0.308 38.168 38.460 0.027 0.000 0.998 170 Y HN 0.582 nan 8.280 nan 0.000 0.532 171 G N -1.511 107.386 108.800 0.162 0.000 2.621 171 G HA2 0.198 4.158 3.960 0.000 0.000 0.271 171 G HA3 0.198 4.158 3.960 0.000 0.000 0.271 171 G C -1.061 173.845 174.900 0.010 0.000 1.236 171 G CA -0.544 44.635 45.100 0.132 0.000 0.958 171 G HN 0.089 nan 8.290 nan 0.000 0.512 172 Y N -1.183 119.230 120.300 0.187 0.000 2.357 172 Y HA 0.371 4.921 4.550 0.001 0.000 0.340 172 Y C 0.901 176.876 175.900 0.124 0.000 1.260 172 Y CA 0.137 58.296 58.100 0.097 0.000 1.425 172 Y CB 0.809 39.259 38.460 -0.017 0.000 1.326 172 Y HN 0.126 nan 8.280 nan 0.000 0.580 173 I N 1.530 122.219 120.570 0.198 0.000 2.382 173 I HA 0.227 4.397 4.170 0.000 0.000 0.285 173 I C -0.638 175.570 176.117 0.152 0.000 1.007 173 I CA -0.517 60.856 61.300 0.120 0.000 1.142 173 I CB 1.226 39.178 38.000 -0.079 0.000 1.289 173 I HN 0.480 nan 8.210 nan 0.000 0.453 174 S N 4.377 120.214 115.700 0.227 0.000 2.523 174 S HA 0.514 4.984 4.470 0.000 0.000 0.275 174 S C 0.322 175.052 174.600 0.216 0.000 1.281 174 S CA -0.528 57.819 58.200 0.245 0.000 1.050 174 S CB 1.055 64.434 63.200 0.298 0.000 0.937 174 S HN 0.800 nan 8.310 nan 0.000 0.492 175 T N -0.454 114.243 114.554 0.238 0.000 2.804 175 T HA 0.769 5.119 4.350 0.000 0.000 0.290 175 T C -0.464 174.452 174.700 0.361 0.000 1.099 175 T CA -0.830 61.454 62.100 0.306 0.000 1.011 175 T CB 1.761 70.781 68.868 0.252 0.000 1.291 175 T HN 0.420 nan 8.240 nan 0.000 0.523 176 S N -1.020 114.953 115.700 0.455 0.000 2.570 176 S HA 0.542 5.012 4.470 0.000 0.000 0.286 176 S C 0.895 175.742 174.600 0.412 0.000 1.099 176 S CA -0.989 57.428 58.200 0.362 0.000 0.913 176 S CB 1.148 64.510 63.200 0.269 0.000 1.085 176 S HN 0.720 nan 8.310 nan 0.000 0.480 177 L N 1.863 123.276 121.223 0.315 0.000 2.191 177 L HA 0.054 4.394 4.340 0.000 0.000 0.212 177 L C 0.677 177.784 176.870 0.395 0.000 1.103 177 L CA 1.097 56.131 54.840 0.325 0.000 0.769 177 L CB -0.219 41.900 42.059 0.101 0.000 0.908 177 L HN 0.519 nan 8.230 nan 0.000 0.438 178 M N -1.840 117.886 119.600 0.210 0.000 2.691 178 M HA 0.222 4.702 4.480 0.000 0.000 0.293 178 M C -0.369 175.755 176.300 -0.293 0.000 1.259 178 M CA -0.707 54.522 55.300 -0.118 0.000 0.827 178 M CB 1.603 34.144 32.600 -0.099 0.000 1.753 178 M HN -0.268 nan 8.290 nan 0.000 0.465 179 N N 1.996 120.277 118.700 -0.699 0.000 2.819 179 N HA 0.243 4.983 4.740 0.000 0.000 0.284 179 N C -0.942 174.475 175.510 -0.155 0.000 1.196 179 N CA -0.250 52.623 53.050 -0.295 0.000 1.114 179 N CB -0.341 37.892 38.487 -0.424 0.000 1.437 179 N HN 0.518 nan 8.380 nan 0.000 0.518 180 V N 0.535 120.296 119.914 -0.255 0.000 3.336 180 V HA 0.288 4.408 4.120 0.000 0.000 0.304 180 V C 1.625 177.548 176.094 -0.286 0.000 1.073 180 V CA 0.067 62.181 62.300 -0.310 0.000 1.074 180 V CB 0.590 32.189 31.823 -0.372 0.000 1.161 180 V HN 0.482 nan 8.190 nan 0.000 0.460 181 S N 0.468 116.044 115.700 -0.207 0.000 2.423 181 S HA -0.083 4.387 4.470 0.000 0.000 0.231 181 S C 1.871 176.389 174.600 -0.136 0.000 1.014 181 S CA 1.147 59.269 58.200 -0.130 0.000 0.965 181 S CB -0.876 62.268 63.200 -0.093 0.000 0.785 181 S HN 1.591 nan 8.310 nan 0.000 0.495 182 A N 1.044 123.716 122.820 -0.246 0.000 2.019 182 A HA 0.136 4.456 4.320 0.000 0.000 0.219 182 A C 1.239 178.803 177.584 -0.033 0.000 1.164 182 A CA 0.898 52.821 52.037 -0.190 0.000 0.644 182 A CB -0.860 17.977 19.000 -0.271 0.000 0.805 182 A HN 0.589 nan 8.150 nan 0.000 0.449 183 F N 0.372 120.314 119.950 -0.014 0.000 2.696 183 F HA 0.467 4.994 4.527 0.000 0.000 0.296 183 F C 1.121 176.906 175.800 -0.025 0.000 1.181 183 F CA -0.854 57.135 58.000 -0.018 0.000 1.411 183 F CB -1.265 37.723 39.000 -0.020 0.000 1.014 183 F HN 0.187 nan 8.300 nan 0.000 0.512 184 A N -0.242 122.645 122.820 0.112 0.000 2.320 184 A HA 0.552 4.872 4.320 0.000 0.000 0.287 184 A C 1.447 179.062 177.584 0.051 0.000 1.181 184 A CA 0.346 52.416 52.037 0.055 0.000 0.831 184 A CB -0.129 18.880 19.000 0.015 0.000 1.102 184 A HN 0.849 nan 8.150 nan 0.000 0.513 185 G N 2.066 110.888 108.800 0.037 0.000 2.184 185 G HA2 -0.249 3.712 3.960 0.000 0.000 0.264 185 G HA3 -0.249 3.712 3.960 0.000 0.000 0.264 185 G C 0.460 175.377 174.900 0.028 0.000 0.975 185 G CA 0.457 45.573 45.100 0.026 0.000 0.642 185 G HN 0.864 nan 8.290 nan 0.000 0.536 186 R N 0.865 121.389 120.500 0.039 0.000 2.401 186 R HA 0.260 4.600 4.340 0.000 0.000 0.299 186 R C -1.169 175.125 176.300 -0.010 0.000 1.064 186 R CA -0.848 55.263 56.100 0.018 0.000 1.000 186 R CB 1.045 31.355 30.300 0.017 0.000 0.973 186 R HN 0.164 nan 8.270 nan 0.000 0.438 187 P HA -0.020 nan 4.420 nan 0.000 0.233 187 P C 0.005 177.278 177.300 -0.045 0.000 1.167 187 P CA 1.057 64.145 63.100 -0.019 0.000 0.770 187 P CB 0.435 32.138 31.700 0.004 0.000 0.837 188 I N 0.861 121.385 120.570 -0.077 0.000 2.447 188 I HA 0.313 4.484 4.170 0.000 0.000 0.287 188 I C -0.186 175.812 176.117 -0.198 0.000 1.023 188 I CA -0.982 60.245 61.300 -0.122 0.000 1.083 188 I CB 2.234 40.161 38.000 -0.122 0.000 1.245 188 I HN -0.294 nan 8.210 nan 0.000 0.434 189 I N 4.984 125.446 120.570 -0.180 0.000 2.389 189 I HA 0.334 4.504 4.170 0.000 0.000 0.288 189 I C -0.019 175.936 176.117 -0.271 0.000 0.999 189 I CA -0.272 60.904 61.300 -0.207 0.000 1.129 189 I CB 1.657 39.613 38.000 -0.074 0.000 1.288 189 I HN 0.488 nan 8.210 nan 0.000 0.444 190 T N 6.696 120.994 114.554 -0.426 0.000 2.794 190 T HA 0.389 4.739 4.350 0.000 0.000 0.280 190 T C 0.098 174.361 174.700 -0.728 0.000 0.987 190 T CA -0.720 60.998 62.100 -0.637 0.000 0.993 190 T CB 1.358 69.673 68.868 -0.922 0.000 0.939 190 T HN 0.346 nan 8.240 nan 0.000 0.449 191 K N 2.692 122.659 120.400 -0.721 0.000 2.293 191 K HA 0.437 4.757 4.320 0.000 0.000 0.267 191 K C -1.172 175.001 176.600 -0.712 0.000 1.010 191 K CA -0.493 55.348 56.287 -0.743 0.000 0.875 191 K CB 0.937 33.112 32.500 -0.542 0.000 1.106 191 K HN 0.406 nan 8.250 nan 0.000 0.450 192 F N 2.462 122.165 119.950 -0.412 0.000 2.404 192 F HA 0.282 4.809 4.527 0.000 0.000 0.354 192 F C 0.429 176.035 175.800 -0.324 0.000 1.122 192 F CA -0.851 56.953 58.000 -0.328 0.000 1.080 192 F CB 1.184 40.017 39.000 -0.278 0.000 1.131 192 F HN 0.144 nan 8.300 nan 0.000 0.471 193 K N 3.388 123.657 120.400 -0.219 0.000 2.284 193 K HA 0.462 4.782 4.320 0.000 0.000 0.287 193 K C -0.912 175.582 176.600 -0.176 0.000 1.081 193 K CA -0.345 55.608 56.287 -0.557 0.000 0.910 193 K CB 1.040 32.846 32.500 -1.157 0.000 1.088 193 K HN 0.325 nan 8.250 nan 0.000 0.478 194 V N 2.988 122.972 119.914 0.118 0.000 2.384 194 V HA 0.348 4.468 4.120 0.000 0.000 0.287 194 V C 0.172 176.499 176.094 0.388 0.000 1.020 194 V CA -0.987 61.445 62.300 0.221 0.000 0.850 194 V CB 1.332 33.251 31.823 0.161 0.000 0.987 194 V HN 0.869 nan 8.190 nan 0.000 0.436 195 A N 4.450 127.459 122.820 0.316 0.000 2.351 195 A HA 0.416 4.736 4.320 0.000 0.000 0.257 195 A C 0.419 178.083 177.584 0.133 0.000 1.087 195 A CA -0.343 51.825 52.037 0.218 0.000 0.798 195 A CB 0.182 19.281 19.000 0.165 0.000 1.033 195 A HN 0.867 nan 8.150 nan 0.000 0.488 196 K N 0.391 120.834 120.400 0.072 0.000 2.543 196 K HA 0.142 4.462 4.320 0.000 0.000 0.279 196 K C 1.249 177.898 176.600 0.082 0.000 1.001 196 K CA 1.535 57.870 56.287 0.079 0.000 1.088 196 K CB -0.247 32.275 32.500 0.037 0.000 0.863 196 K HN 1.679 nan 8.250 nan 0.000 0.488 197 G N 2.145 111.003 108.800 0.097 0.000 2.217 197 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 197 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 197 G C -0.094 174.856 174.900 0.083 0.000 0.990 197 G CA 0.226 45.374 45.100 0.081 0.000 0.627 197 G HN 0.642 nan 8.290 nan 0.000 0.522 198 S N 0.848 116.607 115.700 0.098 0.000 2.585 198 S HA 0.448 4.919 4.470 0.000 0.000 0.273 198 S C 0.490 175.147 174.600 0.095 0.000 1.339 198 S CA -0.248 58.002 58.200 0.083 0.000 1.028 198 S CB 1.125 64.377 63.200 0.088 0.000 0.906 198 S HN 0.445 nan 8.310 nan 0.000 0.528 199 K N 1.743 122.177 120.400 0.056 0.000 2.412 199 K HA 0.453 4.773 4.320 0.000 0.000 0.284 199 K C -0.322 176.351 176.600 0.121 0.000 1.046 199 K CA 0.056 56.398 56.287 0.091 0.000 0.999 199 K CB 0.339 32.816 32.500 -0.039 0.000 0.941 199 K HN 0.660 nan 8.250 nan 0.000 0.474 200 A N 2.094 125.080 122.820 0.275 0.000 2.560 200 A HA 0.564 4.884 4.320 0.000 0.000 0.300 200 A C -0.840 176.936 177.584 0.320 0.000 1.062 200 A CA -0.625 51.602 52.037 0.316 0.000 0.767 200 A CB 1.462 20.619 19.000 0.262 0.000 1.288 200 A HN 0.690 nan 8.150 nan 0.000 0.396 201 G N 0.362 109.356 108.800 0.323 0.000 2.609 201 G HA2 0.532 4.492 3.960 0.000 0.000 0.308 201 G HA3 0.532 4.492 3.960 0.000 0.000 0.308 201 G C -1.195 173.922 174.900 0.362 0.000 1.369 201 G CA -0.489 44.752 45.100 0.236 0.000 0.958 201 G HN 1.009 nan 8.290 nan 0.000 0.499 202 Y N 4.385 124.916 120.300 0.384 0.000 2.585 202 Y HA 0.344 4.894 4.550 0.000 0.000 0.354 202 Y C 1.396 177.426 175.900 0.218 0.000 1.024 202 Y CA -0.760 57.502 58.100 0.271 0.000 1.321 202 Y CB 0.657 39.245 38.460 0.214 0.000 1.151 202 Y HN 0.523 nan 8.280 nan 0.000 0.525 203 I N 0.450 120.934 120.570 -0.144 0.000 3.956 203 I HA 0.172 4.342 4.170 0.000 0.000 0.333 203 I C 0.798 176.748 176.117 -0.278 0.000 1.302 203 I CA 0.063 61.290 61.300 -0.121 0.000 1.122 203 I CB 0.218 38.194 38.000 -0.041 0.000 1.013 203 I HN 0.333 nan 8.210 nan 0.000 0.405 204 D N 3.283 123.370 120.400 -0.522 0.000 2.149 204 D HA -0.096 4.544 4.640 0.000 0.000 0.198 204 D C -0.420 175.688 176.300 -0.320 0.000 0.990 204 D CA 1.562 55.323 54.000 -0.399 0.000 0.839 204 D CB -1.344 39.188 40.800 -0.447 0.000 0.948 204 D HN 0.388 nan 8.370 nan 0.000 0.460 205 P HA 0.046 nan 4.420 nan 0.000 0.234 205 P C 1.279 178.277 177.300 -0.503 0.000 1.167 205 P CA 0.623 63.401 63.100 -0.537 0.000 0.763 205 P CB 0.094 31.171 31.700 -1.038 0.000 0.835 206 I N -2.799 117.562 120.570 -0.349 0.000 2.927 206 I HA 0.048 4.219 4.170 0.000 0.000 0.268 206 I C 0.864 176.899 176.117 -0.135 0.000 1.153 206 I CA 0.542 61.743 61.300 -0.165 0.000 1.459 206 I CB 0.225 38.199 38.000 -0.045 0.000 1.149 206 I HN -0.168 nan 8.210 nan 0.000 0.443 207 S N -0.043 115.562 115.700 -0.157 0.000 2.614 207 S HA 0.599 5.069 4.470 0.000 0.000 0.288 207 S C 0.528 174.981 174.600 -0.246 0.000 1.137 207 S CA -0.368 57.727 58.200 -0.175 0.000 0.992 207 S CB 1.725 64.900 63.200 -0.042 0.000 1.026 207 S HN 0.198 nan 8.310 nan 0.000 0.486 208 A N 3.948 126.519 122.820 -0.414 0.000 2.070 208 A HA 0.105 4.425 4.320 0.000 0.000 0.220 208 A C 0.990 178.387 177.584 -0.312 0.000 1.159 208 A CA 1.245 53.041 52.037 -0.401 0.000 0.656 208 A CB -0.632 18.073 19.000 -0.491 0.000 0.800 208 A HN 0.787 nan 8.150 nan 0.000 0.453 209 F N 0.162 120.085 119.950 -0.044 0.000 2.780 209 F HA 0.361 4.888 4.527 -0.001 0.000 0.299 209 F C 1.569 177.347 175.800 -0.037 0.000 1.146 209 F CA -0.482 57.495 58.000 -0.038 0.000 1.428 209 F CB -0.895 38.085 39.000 -0.033 0.000 1.115 209 F HN 0.177 nan 8.300 nan 0.000 0.583 210 A N 0.582 123.445 122.820 0.073 0.000 2.425 210 A HA 0.511 4.832 4.320 0.000 0.000 0.242 210 A C 1.111 178.696 177.584 0.002 0.000 1.077 210 A CA 0.150 52.207 52.037 0.033 0.000 0.781 210 A CB -0.372 18.605 19.000 -0.039 0.000 1.020 210 A HN 0.316 nan 8.150 nan 0.000 0.494 211 G N -0.372 108.433 108.800 0.008 0.000 2.634 211 G HA2 0.409 4.369 3.960 0.000 0.000 0.255 211 G HA3 0.409 4.369 3.960 0.000 0.000 0.255 211 G C 0.120 174.981 174.900 -0.065 0.000 1.205 211 G CA -0.418 44.668 45.100 -0.023 0.000 0.884 211 G HN 0.917 nan 8.290 nan 0.000 0.549 212 Q N -0.405 119.340 119.800 -0.091 0.000 2.255 212 Q HA 0.165 4.505 4.340 0.000 0.000 0.280 212 Q C 0.539 176.499 176.000 -0.068 0.000 1.068 212 Q CA -0.020 55.728 55.803 -0.092 0.000 0.911 212 Q CB -0.090 28.579 28.738 -0.115 0.000 1.157 212 Q HN 0.471 nan 8.270 nan 0.000 0.380 213 L N 2.897 124.093 121.223 -0.045 0.000 3.678 213 L HA -0.276 4.064 4.340 0.000 0.000 0.425 213 L C 0.106 176.997 176.870 0.034 0.000 1.240 213 L CA 0.456 55.322 54.840 0.042 0.000 0.876 213 L CB -1.543 40.586 42.059 0.117 0.000 1.766 213 L HN 0.697 nan 8.230 nan 0.000 0.917 214 E N 1.303 121.454 120.200 -0.081 0.000 2.344 214 E HA 0.282 4.633 4.350 0.000 0.000 0.270 214 E C 0.067 176.701 176.600 0.056 0.000 1.021 214 E CA -0.267 56.144 56.400 0.017 0.000 0.887 214 E CB 0.572 30.277 29.700 0.009 0.000 0.997 214 E HN 0.150 nan 8.360 nan 0.000 0.429 215 M N 5.289 124.999 119.600 0.184 0.000 2.181 215 M HA 0.284 4.765 4.480 0.000 0.000 0.323 215 M C -0.943 175.484 176.300 0.211 0.000 1.004 215 M CA -1.006 54.440 55.300 0.244 0.000 0.941 215 M CB 1.124 33.912 32.600 0.313 0.000 1.579 215 M HN 0.521 nan 8.290 nan 0.000 0.427 216 L N 4.792 126.144 121.223 0.215 0.000 2.307 216 L HA 0.655 4.995 4.340 0.000 0.000 0.282 216 L C -1.232 175.836 176.870 0.330 0.000 1.051 216 L CA -0.167 54.808 54.840 0.225 0.000 0.804 216 L CB 1.003 43.142 42.059 0.135 0.000 1.197 216 L HN 0.648 nan 8.230 nan 0.000 0.431 217 L N 5.894 127.220 121.223 0.172 0.000 2.330 217 L HA 0.642 4.982 4.340 0.000 0.000 0.271 217 L C -2.123 174.599 176.870 -0.247 0.000 1.013 217 L CA -2.087 52.711 54.840 -0.070 0.000 0.816 217 L CB 1.696 43.669 42.059 -0.143 0.000 1.287 217 L HN 0.489 nan 8.230 nan 0.000 0.435 218 P HA 0.069 nan 4.420 nan 0.000 0.269 218 P C -0.973 176.144 177.300 -0.305 0.000 1.215 218 P CA -0.434 62.234 63.100 -0.719 0.000 0.780 218 P CB 0.366 31.572 31.700 -0.823 0.000 0.898 219 R N 1.105 121.340 120.500 -0.442 0.000 2.774 219 R HA 0.064 4.404 4.340 0.000 0.000 0.269 219 R C -0.059 176.153 176.300 -0.145 0.000 1.068 219 R CA -0.212 55.600 56.100 -0.481 0.000 1.180 219 R CB -0.629 29.134 30.300 -0.895 0.000 1.077 219 R HN 0.560 nan 8.270 nan 0.000 0.513 220 H N -1.265 117.699 119.070 -0.178 0.000 2.791 220 H HA -0.148 4.408 4.556 0.000 0.000 0.302 220 H C -1.100 174.148 175.328 -0.133 0.000 1.198 220 H CA 0.944 56.919 56.048 -0.121 0.000 1.145 220 H CB -1.177 28.547 29.762 -0.064 0.000 1.385 220 H HN 0.660 nan 8.280 nan 0.000 0.409 221 S N -0.055 115.572 115.700 -0.122 0.000 2.610 221 S HA 0.494 4.964 4.470 0.000 0.000 0.273 221 S C 0.472 174.997 174.600 -0.126 0.000 1.274 221 S CA -0.201 57.941 58.200 -0.096 0.000 1.023 221 S CB 1.829 64.978 63.200 -0.084 0.000 0.962 221 S HN 0.370 nan 8.310 nan 0.000 0.523 222 T N 2.736 117.242 114.554 -0.080 0.000 2.829 222 T HA 0.597 4.947 4.350 0.000 0.000 0.280 222 T C -1.123 173.592 174.700 0.024 0.000 0.999 222 T CA -0.453 61.574 62.100 -0.122 0.000 0.983 222 T CB 0.466 69.272 68.868 -0.104 0.000 0.968 222 T HN 0.564 nan 8.240 nan 0.000 0.446 223 Y N 0.116 120.416 120.300 -0.000 0.000 2.545 223 Y HA 0.752 5.302 4.550 0.000 0.000 0.348 223 Y C -0.595 175.368 175.900 0.105 0.000 1.002 223 Y CA -1.533 56.609 58.100 0.070 0.000 1.039 223 Y CB 0.983 39.524 38.460 0.134 0.000 1.271 223 Y HN 0.678 nan 8.280 nan 0.000 0.467 224 H N 2.614 121.793 119.070 0.181 0.000 2.476 224 H HA 0.483 5.039 4.556 0.000 0.000 0.328 224 H C -0.888 174.531 175.328 0.152 0.000 1.073 224 H CA -0.868 55.239 56.048 0.098 0.000 1.229 224 H CB 0.882 30.676 29.762 0.053 0.000 1.432 224 H HN 0.674 nan 8.280 nan 0.000 0.477 225 I N 5.490 125.939 120.570 -0.201 0.000 2.363 225 I HA -0.019 4.152 4.170 0.000 0.000 0.292 225 I C 0.536 176.581 176.117 -0.118 0.000 1.075 225 I CA 0.121 61.368 61.300 -0.088 0.000 1.333 225 I CB 0.703 38.671 38.000 -0.054 0.000 1.415 225 I HN 0.807 nan 8.210 nan 0.000 0.502 226 D N 3.719 124.126 120.400 0.012 0.000 2.216 226 D HA -0.004 4.636 4.640 0.000 0.000 0.208 226 D C 0.390 176.701 176.300 0.018 0.000 0.960 226 D CA 1.108 55.144 54.000 0.061 0.000 0.861 226 D CB 0.596 41.431 40.800 0.058 0.000 0.985 226 D HN 0.581 nan 8.370 nan 0.000 0.493 227 D N -0.970 119.424 120.400 -0.009 0.000 2.837 227 D HA 0.357 4.997 4.640 0.000 0.000 0.220 227 D C -1.474 174.829 176.300 0.004 0.000 1.236 227 D CA -0.427 53.572 54.000 -0.000 0.000 0.838 227 D CB 1.843 42.641 40.800 -0.003 0.000 1.647 227 D HN -0.275 nan 8.370 nan 0.000 0.486 228 M N 3.139 122.766 119.600 0.045 0.000 2.213 228 M HA 0.484 4.964 4.480 0.000 0.000 0.286 228 M C -0.892 175.564 176.300 0.259 0.000 1.008 228 M CA -0.665 54.706 55.300 0.119 0.000 0.937 228 M CB 2.297 34.953 32.600 0.092 0.000 1.600 228 M HN 0.405 nan 8.290 nan 0.000 0.450 229 R N 2.559 123.198 120.500 0.230 0.000 2.774 229 R HA 0.823 5.163 4.340 0.000 0.000 0.272 229 R C -1.734 174.523 176.300 -0.071 0.000 1.000 229 R CA -1.047 55.165 56.100 0.187 0.000 0.906 229 R CB 1.582 31.930 30.300 0.081 0.000 1.227 229 R HN 0.606 nan 8.270 nan 0.000 0.468 230 L N 1.967 123.026 121.223 -0.274 0.000 2.395 230 L HA 0.275 4.615 4.340 0.000 0.000 0.269 230 L C 0.900 177.672 176.870 -0.162 0.000 1.133 230 L CA -0.606 54.026 54.840 -0.347 0.000 0.812 230 L CB 1.404 43.199 42.059 -0.441 0.000 1.125 230 L HN 0.939 nan 8.230 nan 0.000 0.452 231 S N 0.404 116.021 115.700 -0.137 0.000 2.617 231 S HA 0.003 4.473 4.470 0.000 0.000 0.259 231 S C 1.231 175.789 174.600 -0.070 0.000 1.301 231 S CA 0.041 58.192 58.200 -0.081 0.000 0.984 231 S CB 1.263 64.423 63.200 -0.067 0.000 0.954 231 S HN 0.674 nan 8.310 nan 0.000 0.572 232 S N 0.839 116.512 115.700 -0.046 0.000 2.368 232 S HA -0.167 4.303 4.470 0.000 0.000 0.225 232 S C 1.338 175.916 174.600 -0.038 0.000 1.030 232 S CA 1.683 59.862 58.200 -0.036 0.000 0.999 232 S CB -1.159 62.027 63.200 -0.024 0.000 0.844 232 S HN 0.908 nan 8.310 nan 0.000 0.459 233 D N -0.531 119.846 120.400 -0.038 0.000 2.349 233 D HA 0.212 4.852 4.640 0.000 0.000 0.224 233 D C 1.269 177.541 176.300 -0.046 0.000 1.029 233 D CA 0.837 54.816 54.000 -0.035 0.000 0.879 233 D CB -0.888 39.896 40.800 -0.027 0.000 0.906 233 D HN 0.536 nan 8.370 nan 0.000 0.528 234 G N 0.675 109.434 108.800 -0.068 0.000 2.153 234 G HA2 -0.354 3.607 3.960 0.000 0.000 0.252 234 G HA3 -0.354 3.607 3.960 0.000 0.000 0.252 234 G C 0.895 175.742 174.900 -0.089 0.000 0.994 234 G CA 0.489 45.533 45.100 -0.093 0.000 0.698 234 G HN 0.465 nan 8.290 nan 0.000 0.521 235 K N -0.746 119.611 120.400 -0.072 0.000 2.358 235 K HA 0.186 4.506 4.320 0.000 0.000 0.200 235 K C 0.811 177.376 176.600 -0.058 0.000 1.030 235 K CA 0.287 56.542 56.287 -0.053 0.000 1.097 235 K CB 0.672 33.153 32.500 -0.033 0.000 0.862 235 K HN 0.525 nan 8.250 nan 0.000 0.534 236 Q N 0.598 120.347 119.800 -0.084 0.000 2.345 236 Q HA 0.416 4.756 4.340 0.000 0.000 0.275 236 Q C -1.145 174.780 176.000 -0.126 0.000 1.063 236 Q CA -0.531 55.223 55.803 -0.082 0.000 0.819 236 Q CB 2.788 31.489 28.738 -0.060 0.000 1.356 236 Q HN 0.054 nan 8.270 nan 0.000 0.418 237 I N 3.089 123.594 120.570 -0.108 0.000 2.371 237 I HA 0.267 4.437 4.170 0.000 0.000 0.290 237 I C -0.341 175.735 176.117 -0.070 0.000 1.028 237 I CA -0.280 60.962 61.300 -0.097 0.000 1.345 237 I CB 0.648 38.651 38.000 0.004 0.000 1.407 237 I HN 0.396 nan 8.210 nan 0.000 0.501 238 I N 7.647 128.182 120.570 -0.058 0.000 2.312 238 I HA 0.361 4.531 4.170 0.000 0.000 0.290 238 I C -0.165 175.918 176.117 -0.057 0.000 1.008 238 I CA -0.258 61.004 61.300 -0.062 0.000 1.226 238 I CB 0.776 38.748 38.000 -0.046 0.000 1.371 238 I HN 0.367 nan 8.210 nan 0.000 0.468 239 I N 5.638 126.135 120.570 -0.122 0.000 2.354 239 I HA 0.312 4.482 4.170 0.000 0.000 0.292 239 I C -0.057 175.926 176.117 -0.224 0.000 0.989 239 I CA -0.308 60.908 61.300 -0.140 0.000 1.188 239 I CB 1.800 39.699 38.000 -0.168 0.000 1.342 239 I HN 0.474 nan 8.210 nan 0.000 0.457 240 T N 5.508 119.962 114.554 -0.168 0.000 2.794 240 T HA 0.710 5.060 4.350 0.000 0.000 0.280 240 T C -0.287 174.312 174.700 -0.168 0.000 0.987 240 T CA -0.506 61.471 62.100 -0.205 0.000 0.993 240 T CB 1.543 70.328 68.868 -0.138 0.000 0.939 240 T HN 0.714 nan 8.240 nan 0.000 0.449 241 A N 2.521 125.212 122.820 -0.215 0.000 2.449 241 A HA 0.739 5.060 4.320 0.000 0.000 0.302 241 A C -0.166 177.420 177.584 0.003 0.000 1.048 241 A CA -0.835 51.172 52.037 -0.051 0.000 0.708 241 A CB 1.391 20.381 19.000 -0.015 0.000 1.274 241 A HN 0.633 nan 8.150 nan 0.000 0.410 242 T N 2.700 117.312 114.554 0.096 0.000 2.744 242 T HA 0.415 4.765 4.350 0.000 0.000 0.291 242 T C 0.112 174.914 174.700 0.169 0.000 0.957 242 T CA -0.061 62.080 62.100 0.068 0.000 1.002 242 T CB 0.396 69.295 68.868 0.052 0.000 0.919 242 T HN 0.621 nan 8.240 nan 0.000 0.468 243 M N 4.234 123.911 119.600 0.128 0.000 2.228 243 M HA 0.289 4.769 4.480 0.000 0.000 0.351 243 M C 0.683 177.040 176.300 0.094 0.000 1.233 243 M CA 0.065 55.434 55.300 0.115 0.000 1.129 243 M CB 0.361 32.969 32.600 0.013 0.000 1.604 243 M HN 0.528 nan 8.290 nan 0.000 0.457 244 M N 2.462 122.113 119.600 0.084 0.000 2.379 244 M HA 0.392 4.872 4.480 0.000 0.000 0.265 244 M C 0.856 177.172 176.300 0.027 0.000 1.095 244 M CA 0.642 55.975 55.300 0.055 0.000 1.075 244 M CB -0.190 32.440 32.600 0.051 0.000 1.443 244 M HN 0.867 nan 8.290 nan 0.000 0.519 245 G N 1.421 110.225 108.800 0.007 0.000 2.422 245 G HA2 -0.081 3.880 3.960 0.000 0.000 0.607 245 G HA3 -0.081 3.880 3.960 0.000 0.000 0.607 245 G C -0.534 174.351 174.900 -0.025 0.000 1.270 245 G CA -0.371 44.719 45.100 -0.017 0.000 0.992 245 G HN 0.389 nan 8.290 nan 0.000 0.499 246 T N -2.183 112.354 114.554 -0.028 0.000 2.901 246 T HA 0.984 5.334 4.350 0.000 0.000 0.293 246 T C 0.512 175.224 174.700 0.021 0.000 1.084 246 T CA 0.725 62.822 62.100 -0.004 0.000 1.008 246 T CB 1.675 70.514 68.868 -0.050 0.000 1.170 246 T HN 2.438 nan 8.240 nan 0.000 0.509 247 A N 0.669 123.535 122.820 0.076 0.000 2.249 247 A HA 1.012 5.332 4.320 0.000 0.000 0.281 247 A C 0.526 178.074 177.584 -0.060 0.000 1.127 247 A CA -0.051 51.989 52.037 0.004 0.000 0.833 247 A CB -0.324 18.664 19.000 -0.020 0.000 1.140 247 A HN 2.293 nan 8.150 nan 0.000 0.502 248 I N 0.000 120.520 120.570 -0.083 0.000 2.984 248 I HA 0.000 4.170 4.170 0.000 0.000 0.288 248 I CA 0.000 nan 61.300 nan 0.000 1.566 248 I CB 0.000 nan 38.000 nan 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494