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 2fy8_1_G DATA FIRST_RESID 115 DATA SEQUENCE SRHVVICGWS ESTLECLREL RGSEVFVLAE DENVRKKVLR SGANFVHGDP DATA SEQUENCE TRVSDLEKAN VRGARAVIVN LESDSETIHC ILGIRKIDES VRIIAEAERY DATA SEQUENCE ENIEQLRMAG ADQVISPFVI SGRLMSRSID DGYEAMFVQD VLAEESTRRM DATA SEQUENCE VEVPIPEGSK LEGVSVLDAD IHDVTGVIII GVGRGDELII DPPRDYSFRA DATA SEQUENCE GDIILGIGKP EEIERLKNYI SA 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 115 S HA 0.000 nan 4.470 nan 0.000 0.327 115 S C 0.000 174.706 174.600 0.177 0.000 1.055 115 S CA 0.000 58.294 58.200 0.156 0.000 1.107 115 S CB 0.000 63.317 63.200 0.195 0.000 0.593 116 R N 2.724 123.344 120.500 0.200 0.000 2.795 116 R HA 0.338 4.679 4.340 0.001 0.000 0.320 116 R C -0.226 176.156 176.300 0.137 0.000 1.223 116 R CA -0.677 55.487 56.100 0.106 0.000 1.305 116 R CB -0.647 29.691 30.300 0.064 0.000 1.318 116 R HN 0.726 nan 8.270 nan 0.000 0.636 117 H N -1.488 117.640 119.070 0.098 0.000 2.508 117 H HA 0.614 5.170 4.556 0.000 0.000 0.358 117 H C -0.441 174.968 175.328 0.135 0.000 1.212 117 H CA -1.111 55.025 56.048 0.148 0.000 1.356 117 H CB 1.335 31.269 29.762 0.288 0.000 1.525 117 H HN -0.076 nan 8.280 nan 0.000 0.578 118 V N 2.368 122.383 119.914 0.167 0.000 2.495 118 V HA 0.263 4.383 4.120 0.001 0.000 0.298 118 V C -0.392 175.821 176.094 0.199 0.000 1.031 118 V CA -0.944 61.410 62.300 0.090 0.000 0.871 118 V CB 1.766 33.632 31.823 0.073 0.000 0.988 118 V HN 0.660 nan 8.190 nan 0.000 0.432 119 V N 5.919 125.913 119.914 0.134 0.000 2.427 119 V HA 0.534 4.654 4.120 0.001 0.000 0.286 119 V C -0.217 175.948 176.094 0.120 0.000 1.034 119 V CA -0.425 61.975 62.300 0.166 0.000 0.893 119 V CB 1.704 33.589 31.823 0.102 0.000 0.982 119 V HN 0.665 nan 8.190 nan 0.000 0.452 120 I N 3.634 124.292 120.570 0.148 0.000 2.389 120 I HA 0.391 4.561 4.170 0.001 0.000 0.288 120 I C -0.502 175.695 176.117 0.133 0.000 0.999 120 I CA -0.198 61.183 61.300 0.134 0.000 1.129 120 I CB 1.613 39.718 38.000 0.175 0.000 1.288 120 I HN 0.539 nan 8.210 nan 0.000 0.444 121 C N 5.378 124.736 119.300 0.097 0.000 2.307 121 C HA 0.829 5.289 4.460 0.001 0.000 0.340 121 C C 0.852 175.910 174.990 0.114 0.000 1.275 121 C CA -0.285 58.783 59.018 0.084 0.000 1.811 121 C CB -0.253 27.513 27.740 0.043 0.000 2.372 121 C HN 1.089 nan 8.230 nan 0.000 0.531 122 G N 2.750 111.641 108.800 0.153 0.000 2.746 122 G HA2 -0.015 3.945 3.960 0.001 0.000 0.685 122 G HA3 -0.015 3.945 3.960 0.001 0.000 0.685 122 G C -1.102 173.995 174.900 0.328 0.000 1.350 122 G CA -0.311 44.908 45.100 0.199 0.000 0.837 122 G HN 1.058 nan 8.290 nan 0.000 0.564 123 W N 1.742 123.098 121.300 0.093 0.000 3.097 123 W HA 0.649 5.309 4.660 0.001 0.000 0.335 123 W C 0.030 176.595 176.519 0.076 0.000 1.114 123 W CA 0.066 57.468 57.345 0.094 0.000 1.231 123 W CB 1.942 31.476 29.460 0.123 0.000 1.388 123 W HN 1.726 nan 8.180 nan 0.000 0.485 124 S N 2.780 118.128 115.700 -0.586 0.000 2.672 124 S HA 0.262 4.733 4.470 0.001 0.000 0.271 124 S C 0.320 174.570 174.600 -0.583 0.000 1.171 124 S CA -0.576 57.385 58.200 -0.399 0.000 0.817 124 S CB 2.155 65.275 63.200 -0.133 0.000 1.150 124 S HN 0.470 nan 8.310 nan 0.000 0.478 125 E N 1.278 121.302 120.200 -0.293 0.000 2.118 125 E HA -0.092 4.258 4.350 0.001 0.000 0.195 125 E C 1.997 178.445 176.600 -0.254 0.000 0.992 125 E CA 1.541 57.794 56.400 -0.244 0.000 0.804 125 E CB -0.661 28.979 29.700 -0.099 0.000 0.741 125 E HN 0.557 nan 8.360 nan 0.000 0.458 126 S N 0.160 115.745 115.700 -0.191 0.000 2.380 126 S HA -0.236 4.234 4.470 0.001 0.000 0.229 126 S C 2.189 176.659 174.600 -0.216 0.000 1.050 126 S CA 2.545 60.648 58.200 -0.162 0.000 1.100 126 S CB -0.536 62.600 63.200 -0.106 0.000 0.984 126 S HN 0.632 nan 8.310 nan 0.000 0.434 127 T N 0.176 114.530 114.554 -0.333 0.000 2.904 127 T HA 0.027 4.377 4.350 0.001 0.000 0.267 127 T C 1.778 176.227 174.700 -0.418 0.000 1.059 127 T CA 1.155 63.054 62.100 -0.335 0.000 1.137 127 T CB -0.482 68.199 68.868 -0.312 0.000 0.879 127 T HN 0.241 nan 8.240 nan 0.000 0.467 128 L N 1.028 121.847 121.223 -0.673 0.000 2.046 128 L HA -0.015 4.325 4.340 0.001 0.000 0.208 128 L C 2.666 179.455 176.870 -0.135 0.000 1.077 128 L CA 1.813 56.416 54.840 -0.394 0.000 0.747 128 L CB -0.530 41.329 42.059 -0.332 0.000 0.896 128 L HN 0.095 nan 8.230 nan 0.000 0.432 129 E N -0.712 119.400 120.200 -0.146 0.000 2.051 129 E HA -0.267 4.083 4.350 0.001 0.000 0.192 129 E C 2.363 178.929 176.600 -0.058 0.000 0.991 129 E CA 1.461 57.812 56.400 -0.081 0.000 0.799 129 E CB -1.095 28.554 29.700 -0.085 0.000 0.748 129 E HN 0.696 nan 8.360 nan 0.000 0.449 130 C N 0.882 120.139 119.300 -0.072 0.000 2.403 130 C HA -0.142 4.318 4.460 0.001 0.000 0.277 130 C C 2.772 177.760 174.990 -0.003 0.000 1.248 130 C CA 0.724 59.720 59.018 -0.038 0.000 1.762 130 C CB -1.215 26.501 27.740 -0.040 0.000 2.014 130 C HN 0.350 nan 8.230 nan 0.000 0.486 131 L N -0.051 121.180 121.223 0.015 0.000 2.156 131 L HA -0.036 4.305 4.340 0.001 0.000 0.208 131 L C 2.875 179.771 176.870 0.042 0.000 1.095 131 L CA 1.194 56.069 54.840 0.059 0.000 0.770 131 L CB -0.526 41.613 42.059 0.133 0.000 0.914 131 L HN 0.200 nan 8.230 nan 0.000 0.439 132 R N -0.028 120.488 120.500 0.027 0.000 2.139 132 R HA -0.159 4.182 4.340 0.001 0.000 0.243 132 R C 2.100 178.406 176.300 0.011 0.000 1.145 132 R CA 1.122 57.233 56.100 0.018 0.000 0.976 132 R CB -0.235 30.069 30.300 0.007 0.000 0.866 132 R HN 0.312 nan 8.270 nan 0.000 0.449 133 E N -0.501 119.702 120.200 0.006 0.000 2.250 133 E HA 0.057 4.407 4.350 0.001 0.000 0.192 133 E C 0.363 176.969 176.600 0.010 0.000 0.986 133 E CA 0.170 56.572 56.400 0.003 0.000 0.849 133 E CB 0.220 29.917 29.700 -0.005 0.000 0.797 133 E HN 0.271 nan 8.360 nan 0.000 0.482 134 L N 1.032 122.265 121.223 0.017 0.000 2.456 134 L HA 0.174 4.515 4.340 0.001 0.000 0.257 134 L C 1.741 178.624 176.870 0.022 0.000 1.162 134 L CA -0.355 54.498 54.840 0.022 0.000 0.808 134 L CB 0.737 42.815 42.059 0.033 0.000 1.136 134 L HN -0.075 nan 8.230 nan 0.000 0.466 135 R N 1.400 121.912 120.500 0.020 0.000 2.105 135 R HA -0.120 4.220 4.340 0.001 0.000 0.239 135 R C 1.230 177.536 176.300 0.011 0.000 1.135 135 R CA 1.734 57.843 56.100 0.015 0.000 0.967 135 R CB -0.621 29.689 30.300 0.017 0.000 0.861 135 R HN 0.957 nan 8.270 nan 0.000 0.442 136 G N -1.651 107.156 108.800 0.013 0.000 3.329 136 G HA2 -0.434 3.527 3.960 0.001 0.000 0.220 136 G HA3 -0.434 3.527 3.960 0.001 0.000 0.220 136 G C 1.280 176.161 174.900 -0.031 0.000 1.358 136 G CA 1.090 46.194 45.100 0.005 0.000 0.856 136 G HN 0.504 nan 8.290 nan 0.000 0.551 137 S N 1.651 117.331 115.700 -0.033 0.000 2.393 137 S HA -0.227 4.244 4.470 0.001 0.000 0.234 137 S C 1.502 176.037 174.600 -0.107 0.000 1.064 137 S CA 2.670 60.836 58.200 -0.057 0.000 1.088 137 S CB -0.350 62.832 63.200 -0.030 0.000 0.939 137 S HN 1.149 nan 8.310 nan 0.000 0.448 138 E N 0.810 120.971 120.200 -0.065 0.000 2.663 138 E HA 0.492 4.843 4.350 0.001 0.000 0.240 138 E C -0.903 175.680 176.600 -0.027 0.000 1.227 138 E CA -0.446 55.923 56.400 -0.052 0.000 1.528 138 E CB 0.248 29.985 29.700 0.061 0.000 1.472 138 E HN 0.194 nan 8.360 nan 0.000 0.433 139 V N 1.338 121.159 119.914 -0.156 0.000 2.531 139 V HA 0.462 4.582 4.120 0.001 0.000 0.301 139 V C -1.017 174.958 176.094 -0.199 0.000 1.034 139 V CA -0.817 61.455 62.300 -0.047 0.000 0.865 139 V CB 0.970 32.813 31.823 0.034 0.000 0.995 139 V HN 0.264 nan 8.190 nan 0.000 0.424 140 F N 3.532 123.544 119.950 0.102 0.000 2.411 140 F HA 0.602 5.129 4.527 0.001 0.000 0.352 140 F C 0.142 175.988 175.800 0.076 0.000 1.123 140 F CA -0.792 57.252 58.000 0.073 0.000 1.044 140 F CB 1.831 40.867 39.000 0.060 0.000 1.135 140 F HN 0.165 nan 8.300 nan 0.000 0.461 141 V N 5.234 125.280 119.914 0.220 0.000 2.394 141 V HA 0.360 4.480 4.120 0.001 0.000 0.282 141 V C -0.614 175.502 176.094 0.036 0.000 1.031 141 V CA -0.692 61.727 62.300 0.197 0.000 0.881 141 V CB 1.576 33.572 31.823 0.288 0.000 0.982 141 V HN 0.515 nan 8.190 nan 0.000 0.451 142 L N 5.643 126.881 121.223 0.025 0.000 2.298 142 L HA 0.927 5.268 4.340 0.001 0.000 0.284 142 L C -0.086 176.765 176.870 -0.033 0.000 1.013 142 L CA 0.028 54.805 54.840 -0.105 0.000 0.824 142 L CB 0.939 42.960 42.059 -0.064 0.000 1.221 142 L HN 0.784 nan 8.230 nan 0.000 0.418 143 A N 3.714 126.483 122.820 -0.084 0.000 2.594 143 A HA 0.520 4.840 4.320 0.001 0.000 0.295 143 A C 0.250 177.908 177.584 0.123 0.000 1.071 143 A CA -0.467 51.635 52.037 0.109 0.000 0.685 143 A CB 1.131 20.321 19.000 0.316 0.000 1.285 143 A HN 0.765 nan 8.150 nan 0.000 0.405 144 E N 0.144 120.415 120.200 0.117 0.000 2.216 144 E HA -0.082 4.268 4.350 0.001 0.000 0.192 144 E C -0.330 176.446 176.600 0.293 0.000 0.988 144 E CA 0.462 56.906 56.400 0.073 0.000 0.834 144 E CB 0.271 29.997 29.700 0.045 0.000 0.772 144 E HN 0.624 nan 8.360 nan 0.000 0.479 145 D N 0.861 121.449 120.400 0.313 0.000 2.339 145 D HA -0.036 4.604 4.640 0.001 0.000 0.241 145 D C 0.785 177.231 176.300 0.244 0.000 1.183 145 D CA 0.134 54.285 54.000 0.252 0.000 0.859 145 D CB 1.008 41.907 40.800 0.165 0.000 1.067 145 D HN -0.067 nan 8.370 nan 0.000 0.484 146 E N 3.340 123.612 120.200 0.120 0.000 2.118 146 E HA -0.163 4.187 4.350 0.001 0.000 0.195 146 E C 0.776 177.235 176.600 -0.235 0.000 0.992 146 E CA 0.714 57.009 56.400 -0.175 0.000 0.804 146 E CB 0.188 29.713 29.700 -0.290 0.000 0.741 146 E HN 0.586 nan 8.360 nan 0.000 0.458 147 N N 0.349 118.964 118.700 -0.142 0.000 2.609 147 N HA -0.092 4.648 4.740 0.001 0.000 0.190 147 N C 1.440 176.806 175.510 -0.240 0.000 1.157 147 N CA 0.298 53.250 53.050 -0.164 0.000 0.918 147 N CB 0.402 38.843 38.487 -0.078 0.000 0.978 147 N HN 0.040 nan 8.380 nan 0.000 0.448 148 V N 0.666 120.377 119.914 -0.339 0.000 3.506 148 V HA -0.016 4.104 4.120 0.001 0.000 0.263 148 V C 2.418 177.984 176.094 -0.880 0.000 1.203 148 V CA 0.330 62.333 62.300 -0.494 0.000 1.133 148 V CB -0.245 31.394 31.823 -0.307 0.000 0.802 148 V HN 0.205 nan 8.190 nan 0.000 0.459 149 R N 0.990 120.797 120.500 -1.156 0.000 2.097 149 R HA -0.245 4.096 4.340 0.001 0.000 0.236 149 R C 2.300 178.171 176.300 -0.715 0.000 1.135 149 R CA 2.192 57.426 56.100 -1.443 0.000 0.934 149 R CB -0.205 29.468 30.300 -1.045 0.000 0.846 149 R HN 0.390 nan 8.270 nan 0.000 0.431 150 K N 0.220 120.339 120.400 -0.468 0.000 2.063 150 K HA -0.173 4.148 4.320 0.001 0.000 0.208 150 K C 2.187 178.622 176.600 -0.275 0.000 1.048 150 K CA 2.146 58.259 56.287 -0.291 0.000 0.928 150 K CB -0.043 32.336 32.500 -0.202 0.000 0.713 150 K HN 0.249 nan 8.250 nan 0.000 0.442 151 K N 0.391 120.590 120.400 -0.335 0.000 2.097 151 K HA -0.108 4.212 4.320 0.001 0.000 0.206 151 K C 2.074 178.449 176.600 -0.375 0.000 1.049 151 K CA 1.200 57.328 56.287 -0.265 0.000 0.933 151 K CB -0.142 32.236 32.500 -0.204 0.000 0.717 151 K HN -0.058 nan 8.250 nan 0.000 0.442 152 V N 2.082 121.579 119.914 -0.696 0.000 2.261 152 V HA -0.249 3.872 4.120 0.001 0.000 0.246 152 V C 2.259 178.234 176.094 -0.197 0.000 1.047 152 V CA 1.659 63.621 62.300 -0.563 0.000 1.015 152 V CB -0.453 31.118 31.823 -0.420 0.000 0.642 152 V HN 0.272 nan 8.190 nan 0.000 0.446 153 L N -0.755 120.356 121.223 -0.187 0.000 2.079 153 L HA -0.232 4.108 4.340 0.001 0.000 0.210 153 L C 2.758 179.591 176.870 -0.062 0.000 1.081 153 L CA 1.697 56.478 54.840 -0.098 0.000 0.752 153 L CB -0.557 41.440 42.059 -0.103 0.000 0.896 153 L HN 0.248 nan 8.230 nan 0.000 0.433 154 R N -0.352 120.109 120.500 -0.065 0.000 2.070 154 R HA -0.112 4.228 4.340 0.001 0.000 0.233 154 R C 2.287 178.598 176.300 0.019 0.000 1.137 154 R CA 1.662 57.750 56.100 -0.019 0.000 0.945 154 R CB -0.342 29.951 30.300 -0.011 0.000 0.845 154 R HN 0.235 nan 8.270 nan 0.000 0.430 155 S N -0.188 115.548 115.700 0.059 0.000 2.571 155 S HA -0.007 4.464 4.470 0.001 0.000 0.245 155 S C 0.877 175.517 174.600 0.066 0.000 0.976 155 S CA 0.843 59.107 58.200 0.106 0.000 0.954 155 S CB -0.083 63.262 63.200 0.242 0.000 0.756 155 S HN 0.679 nan 8.310 nan 0.000 0.535 156 G N 0.908 109.723 108.800 0.026 0.000 2.417 156 G HA2 0.106 4.066 3.960 0.001 0.000 0.291 156 G HA3 0.106 4.066 3.960 0.001 0.000 0.291 156 G C -0.208 174.689 174.900 -0.004 0.000 1.094 156 G CA -0.041 45.061 45.100 0.003 0.000 1.146 156 G HN 0.950 nan 8.290 nan 0.000 0.519 157 A N 0.633 123.445 122.820 -0.014 0.000 2.593 157 A HA 0.826 5.146 4.320 0.001 0.000 0.290 157 A C -0.202 177.348 177.584 -0.057 0.000 1.126 157 A CA -0.830 51.184 52.037 -0.038 0.000 0.695 157 A CB 1.056 20.076 19.000 0.033 0.000 1.290 157 A HN 0.370 nan 8.150 nan 0.000 0.414 158 N N 0.388 119.006 118.700 -0.138 0.000 2.499 158 N HA 0.419 5.159 4.740 0.001 0.000 0.281 158 N C -1.664 173.903 175.510 0.095 0.000 1.098 158 N CA 0.253 53.254 53.050 -0.083 0.000 0.979 158 N CB 1.348 39.642 38.487 -0.321 0.000 1.121 158 N HN 0.528 nan 8.380 nan 0.000 0.466 159 F N 3.025 122.971 119.950 -0.006 0.000 2.426 159 F HA 0.352 4.880 4.527 0.001 0.000 0.348 159 F C -0.659 175.187 175.800 0.076 0.000 1.124 159 F CA -0.720 57.286 58.000 0.010 0.000 1.008 159 F CB 0.800 39.758 39.000 -0.069 0.000 1.139 159 F HN 0.058 nan 8.300 nan 0.000 0.452 160 V N 6.175 125.746 119.914 -0.571 0.000 2.427 160 V HA 0.171 4.291 4.120 0.001 0.000 0.286 160 V C -0.117 175.437 176.094 -0.900 0.000 1.034 160 V CA -0.734 61.276 62.300 -0.484 0.000 0.893 160 V CB 1.243 32.941 31.823 -0.208 0.000 0.982 160 V HN 0.725 nan 8.190 nan 0.000 0.452 161 H N 3.711 122.434 119.070 -0.580 0.000 2.820 161 H HA 0.614 5.170 4.556 0.000 0.000 0.278 161 H C 0.124 175.351 175.328 -0.168 0.000 1.142 161 H CA 0.374 56.224 56.048 -0.332 0.000 1.346 161 H CB 0.745 30.541 29.762 0.057 0.000 1.438 161 H HN 0.876 nan 8.280 nan 0.000 0.473 162 G N 3.371 111.936 108.800 -0.392 0.000 2.548 162 G HA2 0.004 3.964 3.960 0.001 0.000 0.301 162 G HA3 0.004 3.964 3.960 0.001 0.000 0.301 162 G C -1.671 173.098 174.900 -0.219 0.000 1.349 162 G CA -0.737 44.174 45.100 -0.316 0.000 0.792 162 G HN 0.502 nan 8.290 nan 0.000 0.481 163 D N 0.109 120.408 120.400 -0.167 0.000 2.373 163 D HA 0.480 5.120 4.640 0.001 0.000 0.227 163 D C -1.543 174.688 176.300 -0.115 0.000 1.091 163 D CA -2.210 51.716 54.000 -0.124 0.000 0.840 163 D CB 2.111 42.842 40.800 -0.116 0.000 1.060 163 D HN -0.057 nan 8.370 nan 0.000 0.502 164 P HA -0.043 nan 4.420 nan 0.000 0.230 164 P C 1.079 178.303 177.300 -0.126 0.000 1.158 164 P CA 0.912 63.962 63.100 -0.082 0.000 0.769 164 P CB 0.155 31.834 31.700 -0.035 0.000 0.807 165 T N -4.505 109.928 114.554 -0.202 0.000 3.081 165 T HA 0.062 4.413 4.350 0.001 0.000 0.255 165 T C 0.946 175.417 174.700 -0.381 0.000 1.113 165 T CA -0.063 61.787 62.100 -0.417 0.000 1.082 165 T CB -0.247 68.198 68.868 -0.705 0.000 0.939 165 T HN -0.050 nan 8.240 nan 0.000 0.506 166 R N 0.893 121.268 120.500 -0.208 0.000 2.221 166 R HA 0.455 4.795 4.340 0.001 0.000 0.327 166 R C 0.959 177.207 176.300 -0.087 0.000 1.033 166 R CA -0.323 55.701 56.100 -0.128 0.000 0.887 166 R CB 0.965 31.204 30.300 -0.102 0.000 1.057 166 R HN 0.019 nan 8.270 nan 0.000 0.455 167 V N 2.821 122.703 119.914 -0.054 0.000 2.332 167 V HA -0.297 3.824 4.120 0.001 0.000 0.248 167 V C 2.315 178.382 176.094 -0.044 0.000 1.055 167 V CA 2.399 64.677 62.300 -0.038 0.000 1.038 167 V CB -0.407 31.408 31.823 -0.015 0.000 0.651 167 V HN 0.957 nan 8.190 nan 0.000 0.450 168 S N 0.195 115.868 115.700 -0.044 0.000 2.383 168 S HA -0.258 4.212 4.470 0.001 0.000 0.229 168 S C 1.646 176.209 174.600 -0.061 0.000 1.030 168 S CA 1.923 60.095 58.200 -0.046 0.000 1.002 168 S CB -0.502 62.673 63.200 -0.040 0.000 0.829 168 S HN 0.626 nan 8.310 nan 0.000 0.467 169 D N 1.407 121.763 120.400 -0.073 0.000 2.183 169 D HA 0.095 4.735 4.640 0.001 0.000 0.203 169 D C 1.968 178.214 176.300 -0.089 0.000 0.969 169 D CA 0.699 54.645 54.000 -0.090 0.000 0.842 169 D CB -0.396 40.339 40.800 -0.109 0.000 0.957 169 D HN 0.404 nan 8.370 nan 0.000 0.484 170 L N 0.668 121.845 121.223 -0.076 0.000 2.083 170 L HA -0.143 4.197 4.340 0.001 0.000 0.209 170 L C 2.316 179.143 176.870 -0.072 0.000 1.083 170 L CA 1.161 55.961 54.840 -0.067 0.000 0.752 170 L CB -0.240 41.788 42.059 -0.051 0.000 0.899 170 L HN -0.017 nan 8.230 nan 0.000 0.433 171 E N 0.006 120.165 120.200 -0.067 0.000 2.072 171 E HA -0.258 4.092 4.350 0.001 0.000 0.191 171 E C 2.153 178.694 176.600 -0.099 0.000 0.985 171 E CA 1.011 57.369 56.400 -0.071 0.000 0.801 171 E CB 0.038 29.705 29.700 -0.054 0.000 0.750 171 E HN 0.259 nan 8.360 nan 0.000 0.452 172 K N 0.274 120.616 120.400 -0.097 0.000 2.160 172 K HA -0.157 4.164 4.320 0.001 0.000 0.206 172 K C 1.569 178.071 176.600 -0.165 0.000 1.047 172 K CA 1.306 57.526 56.287 -0.112 0.000 0.930 172 K CB -0.035 32.410 32.500 -0.093 0.000 0.720 172 K HN 0.066 nan 8.250 nan 0.000 0.450 173 A N 0.720 123.440 122.820 -0.168 0.000 2.302 173 A HA 0.057 4.377 4.320 0.001 0.000 0.219 173 A C -0.324 177.051 177.584 -0.349 0.000 1.243 173 A CA 0.071 51.971 52.037 -0.228 0.000 0.856 173 A CB -0.164 18.771 19.000 -0.109 0.000 0.893 173 A HN 0.524 nan 8.150 nan 0.000 0.491 174 N N -1.154 117.376 118.700 -0.284 0.000 2.758 174 N HA -0.151 4.590 4.740 0.001 0.000 0.248 174 N C 0.762 176.258 175.510 -0.022 0.000 1.076 174 N CA 0.814 53.727 53.050 -0.228 0.000 0.696 174 N CB -1.861 36.319 38.487 -0.513 0.000 0.979 174 N HN 0.266 nan 8.380 nan 0.000 0.550 175 V N 0.132 120.022 119.914 -0.040 0.000 2.490 175 V HA -0.257 3.864 4.120 0.001 0.000 0.250 175 V C 2.689 178.780 176.094 -0.004 0.000 1.061 175 V CA 2.399 64.690 62.300 -0.015 0.000 1.064 175 V CB -0.363 31.444 31.823 -0.027 0.000 0.670 175 V HN 0.472 nan 8.190 nan 0.000 0.461 176 R N 0.796 121.297 120.500 0.002 0.000 2.122 176 R HA -0.165 4.175 4.340 0.001 0.000 0.236 176 R C 1.637 177.947 176.300 0.017 0.000 1.129 176 R CA 1.969 58.072 56.100 0.005 0.000 0.925 176 R CB -0.627 29.673 30.300 -0.000 0.000 0.850 176 R HN 0.528 nan 8.270 nan 0.000 0.431 177 G N -0.742 108.098 108.800 0.067 0.000 4.178 177 G HA2 0.560 4.520 3.960 0.001 0.000 0.287 177 G HA3 0.560 4.520 3.960 0.001 0.000 0.287 177 G C -0.833 174.057 174.900 -0.016 0.000 1.293 177 G CA 0.013 45.153 45.100 0.067 0.000 1.393 177 G HN 0.497 nan 8.290 nan 0.000 0.623 178 A N 0.208 122.913 122.820 -0.192 0.000 2.279 178 A HA 0.674 4.994 4.320 0.001 0.000 0.303 178 A C 1.353 178.778 177.584 -0.265 0.000 1.108 178 A CA -0.696 51.027 52.037 -0.522 0.000 0.830 178 A CB 0.994 19.738 19.000 -0.427 0.000 1.106 178 A HN 0.406 nan 8.150 nan 0.000 0.493 179 R N 0.038 120.385 120.500 -0.256 0.000 2.090 179 R HA 0.273 4.613 4.340 0.001 0.000 0.228 179 R C 0.373 176.628 176.300 -0.075 0.000 1.110 179 R CA 1.589 57.624 56.100 -0.108 0.000 0.973 179 R CB -0.043 30.219 30.300 -0.063 0.000 0.869 179 R HN 1.013 nan 8.270 nan 0.000 0.440 180 A N -0.737 122.033 122.820 -0.083 0.000 2.599 180 A HA 0.508 4.829 4.320 0.001 0.000 0.294 180 A C -1.677 175.886 177.584 -0.035 0.000 1.055 180 A CA -0.782 51.228 52.037 -0.044 0.000 0.683 180 A CB 1.769 20.757 19.000 -0.020 0.000 1.278 180 A HN -0.023 nan 8.150 nan 0.000 0.412 181 V N 1.547 121.452 119.914 -0.016 0.000 2.495 181 V HA 0.522 4.643 4.120 0.001 0.000 0.298 181 V C -0.445 175.658 176.094 0.014 0.000 1.031 181 V CA -0.251 62.052 62.300 0.004 0.000 0.871 181 V CB 1.423 33.246 31.823 0.001 0.000 0.988 181 V HN 0.678 nan 8.190 nan 0.000 0.432 182 I N 4.580 125.168 120.570 0.030 0.000 2.321 182 I HA 0.432 4.602 4.170 0.001 0.000 0.291 182 I C -0.506 175.634 176.117 0.037 0.000 0.998 182 I CA -0.583 60.734 61.300 0.029 0.000 1.227 182 I CB 1.825 39.844 38.000 0.031 0.000 1.368 182 I HN 0.318 nan 8.210 nan 0.000 0.466 183 V N 5.626 125.558 119.914 0.029 0.000 2.370 183 V HA 0.372 4.492 4.120 0.001 0.000 0.283 183 V C -0.201 175.915 176.094 0.036 0.000 1.023 183 V CA -0.530 61.791 62.300 0.035 0.000 0.857 183 V CB 1.474 33.314 31.823 0.028 0.000 0.985 183 V HN 0.763 nan 8.190 nan 0.000 0.443 184 N N 5.040 123.769 118.700 0.047 0.000 2.726 184 N HA 0.405 5.145 4.740 0.001 0.000 0.253 184 N C -1.062 174.485 175.510 0.062 0.000 1.530 184 N CA -0.226 52.853 53.050 0.048 0.000 0.772 184 N CB 0.395 38.900 38.487 0.029 0.000 1.220 184 N HN 0.604 nan 8.380 nan 0.000 0.508 185 L N 0.186 121.445 121.223 0.060 0.000 2.416 185 L HA 0.477 4.817 4.340 0.001 0.000 0.263 185 L C 1.451 178.357 176.870 0.059 0.000 1.065 185 L CA -0.855 54.022 54.840 0.062 0.000 0.798 185 L CB 0.928 43.016 42.059 0.049 0.000 1.267 185 L HN 0.309 nan 8.230 nan 0.000 0.467 186 E N 0.205 120.438 120.200 0.055 0.000 2.478 186 E HA -0.044 4.306 4.350 0.001 0.000 0.198 186 E C 0.077 176.696 176.600 0.031 0.000 1.046 186 E CA 0.426 56.852 56.400 0.043 0.000 0.870 186 E CB 0.222 29.948 29.700 0.044 0.000 0.818 186 E HN 0.580 nan 8.360 nan 0.000 0.527 187 S N -0.666 115.057 115.700 0.038 0.000 2.570 187 S HA 0.193 4.663 4.470 0.001 0.000 0.270 187 S C 0.055 174.680 174.600 0.042 0.000 1.149 187 S CA -0.892 57.328 58.200 0.034 0.000 0.837 187 S CB 1.921 65.138 63.200 0.029 0.000 1.124 187 S HN -0.276 nan 8.310 nan 0.000 0.465 188 D N 1.923 122.347 120.400 0.040 0.000 2.123 188 D HA -0.064 4.576 4.640 0.001 0.000 0.196 188 D C 1.933 178.257 176.300 0.041 0.000 0.992 188 D CA 1.776 55.800 54.000 0.040 0.000 0.833 188 D CB -0.539 40.280 40.800 0.033 0.000 0.954 188 D HN 0.519 nan 8.370 nan 0.000 0.455 189 S N 0.794 116.518 115.700 0.039 0.000 2.369 189 S HA -0.226 4.245 4.470 0.001 0.000 0.225 189 S C 1.883 176.532 174.600 0.082 0.000 1.043 189 S CA 1.419 59.647 58.200 0.047 0.000 1.074 189 S CB -0.298 62.926 63.200 0.040 0.000 0.962 189 S HN 0.398 nan 8.310 nan 0.000 0.433 190 E N 0.157 120.405 120.200 0.081 0.000 2.106 190 E HA -0.092 4.258 4.350 0.001 0.000 0.192 190 E C 2.281 178.930 176.600 0.082 0.000 0.984 190 E CA 1.427 57.883 56.400 0.093 0.000 0.806 190 E CB -0.311 29.422 29.700 0.055 0.000 0.750 190 E HN 0.408 nan 8.360 nan 0.000 0.458 191 T N 1.365 115.957 114.554 0.063 0.000 2.652 191 T HA -0.174 4.176 4.350 0.001 0.000 0.267 191 T C 1.965 176.701 174.700 0.061 0.000 1.039 191 T CA 1.085 63.217 62.100 0.053 0.000 1.153 191 T CB -0.275 68.621 68.868 0.047 0.000 0.863 191 T HN 0.091 nan 8.240 nan 0.000 0.428 192 I N 0.184 120.793 120.570 0.064 0.000 2.118 192 I HA -0.283 3.887 4.170 0.001 0.000 0.241 192 I C 2.440 178.621 176.117 0.107 0.000 1.070 192 I CA 1.845 63.181 61.300 0.061 0.000 1.327 192 I CB -0.432 37.591 38.000 0.038 0.000 1.034 192 I HN 0.431 nan 8.210 nan 0.000 0.405 193 H N -0.436 118.636 119.070 0.003 0.000 2.319 193 H HA -0.311 4.245 4.556 0.000 0.000 0.297 193 H C 2.559 177.888 175.328 0.000 0.000 1.097 193 H CA 1.858 57.907 56.048 0.001 0.000 1.285 193 H CB 0.028 29.791 29.762 0.002 0.000 1.368 193 H HN 0.564 nan 8.280 nan 0.000 0.495 194 C N 0.450 119.808 119.300 0.097 0.000 2.413 194 C HA -0.164 4.296 4.460 0.001 0.000 0.277 194 C C 2.728 177.740 174.990 0.036 0.000 1.228 194 C CA 1.311 60.334 59.018 0.008 0.000 1.731 194 C CB -1.276 26.463 27.740 -0.003 0.000 2.042 194 C HN 0.638 nan 8.230 nan 0.000 0.468 195 I N 0.737 121.334 120.570 0.046 0.000 2.118 195 I HA -0.266 3.904 4.170 0.001 0.000 0.241 195 I C 2.515 178.654 176.117 0.038 0.000 1.070 195 I CA 1.878 63.198 61.300 0.034 0.000 1.327 195 I CB -0.533 37.484 38.000 0.028 0.000 1.034 195 I HN 0.386 nan 8.210 nan 0.000 0.405 196 L N 0.349 121.607 121.223 0.058 0.000 2.127 196 L HA -0.180 4.160 4.340 0.001 0.000 0.211 196 L C 2.642 179.546 176.870 0.057 0.000 1.089 196 L CA 1.493 56.365 54.840 0.053 0.000 0.757 196 L CB -1.149 40.944 42.059 0.056 0.000 0.899 196 L HN 0.380 nan 8.230 nan 0.000 0.434 197 G N 0.356 109.200 108.800 0.073 0.000 2.421 197 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 197 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 197 G C 1.566 176.474 174.900 0.014 0.000 1.171 197 G CA 0.681 45.806 45.100 0.041 0.000 0.775 197 G HN 0.272 nan 8.290 nan 0.000 0.543 198 I N 0.227 120.802 120.570 0.008 0.000 2.163 198 I HA -0.194 3.976 4.170 0.001 0.000 0.243 198 I C 3.015 179.132 176.117 0.002 0.000 1.085 198 I CA 0.997 62.297 61.300 -0.000 0.000 1.347 198 I CB -0.168 37.831 38.000 -0.001 0.000 1.044 198 I HN 0.018 nan 8.210 nan 0.000 0.408 199 R N 0.821 121.325 120.500 0.007 0.000 2.096 199 R HA -0.195 4.145 4.340 0.001 0.000 0.235 199 R C 2.195 178.498 176.300 0.004 0.000 1.127 199 R CA 1.205 57.308 56.100 0.005 0.000 0.968 199 R CB -0.604 29.701 30.300 0.007 0.000 0.861 199 R HN 0.420 nan 8.270 nan 0.000 0.440 200 K N 0.768 121.173 120.400 0.008 0.000 2.103 200 K HA -0.096 4.225 4.320 0.001 0.000 0.207 200 K C 2.033 178.633 176.600 0.001 0.000 1.048 200 K CA 1.229 57.520 56.287 0.006 0.000 0.930 200 K CB -0.052 32.455 32.500 0.012 0.000 0.716 200 K HN 0.104 nan 8.250 nan 0.000 0.444 201 I N -0.002 120.566 120.570 -0.002 0.000 2.617 201 I HA -0.094 4.076 4.170 0.001 0.000 0.256 201 I C 0.240 176.353 176.117 -0.007 0.000 1.167 201 I CA 0.509 61.804 61.300 -0.007 0.000 1.469 201 I CB 0.214 38.206 38.000 -0.013 0.000 1.098 201 I HN 0.202 nan 8.210 nan 0.000 0.436 202 D N 0.308 120.705 120.400 -0.006 0.000 2.369 202 D HA -0.014 4.626 4.640 0.001 0.000 0.212 202 D C 0.223 176.520 176.300 -0.005 0.000 1.326 202 D CA -0.175 53.821 54.000 -0.006 0.000 0.933 202 D CB 0.909 41.704 40.800 -0.009 0.000 1.516 202 D HN 0.328 nan 8.370 nan 0.000 0.557 203 E N 1.205 121.403 120.200 -0.003 0.000 2.502 203 E HA -0.021 4.329 4.350 0.001 0.000 0.194 203 E C 0.831 177.429 176.600 -0.003 0.000 1.062 203 E CA 0.419 56.818 56.400 -0.002 0.000 0.867 203 E CB 0.179 29.878 29.700 -0.001 0.000 0.888 203 E HN 0.251 nan 8.360 nan 0.000 0.510 204 S N 0.140 115.837 115.700 -0.005 0.000 2.520 204 S HA 0.084 4.554 4.470 0.001 0.000 0.219 204 S C 0.822 175.417 174.600 -0.009 0.000 1.028 204 S CA -0.279 57.918 58.200 -0.005 0.000 0.921 204 S CB 0.253 63.450 63.200 -0.004 0.000 0.844 204 S HN 0.136 nan 8.310 nan 0.000 0.495 205 V N 3.946 123.853 119.914 -0.013 0.000 2.599 205 V HA 0.265 4.386 4.120 0.001 0.000 0.300 205 V C 0.545 176.629 176.094 -0.017 0.000 1.034 205 V CA -0.461 61.827 62.300 -0.021 0.000 1.115 205 V CB 0.200 32.005 31.823 -0.030 0.000 0.934 205 V HN 0.631 nan 8.190 nan 0.000 0.485 206 R N 6.388 126.877 120.500 -0.018 0.000 2.458 206 R HA 0.232 4.572 4.340 0.001 0.000 0.303 206 R C -0.658 175.636 176.300 -0.011 0.000 1.013 206 R CA 0.211 56.303 56.100 -0.012 0.000 1.026 206 R CB 0.085 30.378 30.300 -0.012 0.000 0.948 206 R HN 0.773 nan 8.270 nan 0.000 0.417 207 I N 6.711 127.278 120.570 -0.006 0.000 2.389 207 I HA 0.279 4.449 4.170 0.001 0.000 0.288 207 I C -0.528 175.589 176.117 0.000 0.000 0.999 207 I CA -0.875 60.424 61.300 -0.002 0.000 1.129 207 I CB 1.672 39.672 38.000 0.001 0.000 1.288 207 I HN 0.570 nan 8.210 nan 0.000 0.444 208 I N 5.966 126.537 120.570 0.002 0.000 2.404 208 I HA 0.689 4.860 4.170 0.001 0.000 0.293 208 I C -0.003 176.117 176.117 0.005 0.000 0.992 208 I CA -0.139 61.162 61.300 0.001 0.000 1.149 208 I CB 1.869 39.868 38.000 -0.001 0.000 1.315 208 I HN 0.598 nan 8.210 nan 0.000 0.446 209 A N 4.861 127.683 122.820 0.004 0.000 2.449 209 A HA 0.636 4.957 4.320 0.001 0.000 0.302 209 A C -0.915 176.674 177.584 0.009 0.000 1.048 209 A CA -0.602 51.441 52.037 0.010 0.000 0.708 209 A CB 1.429 20.437 19.000 0.013 0.000 1.274 209 A HN 0.705 nan 8.150 nan 0.000 0.410 210 E N 1.665 121.876 120.200 0.017 0.000 2.197 210 E HA 0.629 4.980 4.350 0.001 0.000 0.281 210 E C -0.249 176.380 176.600 0.048 0.000 0.995 210 E CA -0.507 55.906 56.400 0.022 0.000 0.808 210 E CB 1.285 30.999 29.700 0.023 0.000 1.093 210 E HN 0.863 nan 8.360 nan 0.000 0.394 211 A N 3.923 126.774 122.820 0.053 0.000 2.337 211 A HA 0.222 4.542 4.320 0.001 0.000 0.329 211 A C 0.530 178.197 177.584 0.139 0.000 1.146 211 A CA -0.552 51.529 52.037 0.073 0.000 0.800 211 A CB 1.479 20.503 19.000 0.041 0.000 1.220 211 A HN 0.956 nan 8.150 nan 0.000 0.472 212 E N 1.180 121.470 120.200 0.151 0.000 2.060 212 E HA 0.009 4.359 4.350 0.001 0.000 0.189 212 E C 0.253 176.960 176.600 0.179 0.000 0.974 212 E CA 0.563 57.090 56.400 0.211 0.000 0.808 212 E CB 0.153 29.916 29.700 0.105 0.000 0.768 212 E HN 0.670 nan 8.360 nan 0.000 0.453 213 R N -0.092 120.478 120.500 0.118 0.000 2.514 213 R HA 0.135 4.475 4.340 0.001 0.000 0.301 213 R C 0.157 176.531 176.300 0.123 0.000 0.962 213 R CA -0.459 55.713 56.100 0.120 0.000 0.882 213 R CB 0.865 31.214 30.300 0.081 0.000 1.143 213 R HN 0.147 nan 8.270 nan 0.000 0.452 214 Y N 3.295 123.622 120.300 0.045 0.000 2.069 214 Y HA -0.319 4.232 4.550 0.001 0.000 0.278 214 Y C 1.862 177.777 175.900 0.026 0.000 1.175 214 Y CA 2.470 60.589 58.100 0.033 0.000 1.134 214 Y CB 0.186 38.663 38.460 0.029 0.000 0.965 214 Y HN 0.681 nan 8.280 nan 0.000 0.498 215 E N -1.159 119.054 120.200 0.020 0.000 2.516 215 E HA -0.123 4.228 4.350 0.001 0.000 0.199 215 E C 0.713 177.261 176.600 -0.086 0.000 1.069 215 E CA 0.842 57.204 56.400 -0.063 0.000 0.876 215 E CB -0.337 29.393 29.700 0.049 0.000 0.843 215 E HN 0.478 nan 8.360 nan 0.000 0.530 216 N N 0.395 119.048 118.700 -0.077 0.000 2.220 216 N HA 0.174 4.915 4.740 0.001 0.000 0.195 216 N C 1.526 176.990 175.510 -0.077 0.000 1.123 216 N CA -0.033 52.985 53.050 -0.054 0.000 0.874 216 N CB 0.236 38.717 38.487 -0.010 0.000 0.995 216 N HN 0.223 nan 8.380 nan 0.000 0.498 217 I N 1.140 121.627 120.570 -0.139 0.000 2.118 217 I HA -0.267 3.903 4.170 0.001 0.000 0.241 217 I C 2.385 178.441 176.117 -0.101 0.000 1.070 217 I CA 1.283 62.506 61.300 -0.128 0.000 1.327 217 I CB -0.009 37.871 38.000 -0.200 0.000 1.034 217 I HN -0.020 nan 8.210 nan 0.000 0.405 218 E N 0.660 120.786 120.200 -0.123 0.000 2.085 218 E HA -0.260 4.091 4.350 0.001 0.000 0.194 218 E C 2.153 178.722 176.600 -0.052 0.000 0.994 218 E CA 1.547 57.898 56.400 -0.081 0.000 0.801 218 E CB -0.185 29.467 29.700 -0.080 0.000 0.743 218 E HN 0.460 nan 8.360 nan 0.000 0.453 219 Q N -0.447 119.323 119.800 -0.050 0.000 2.084 219 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 219 Q C 2.229 178.217 176.000 -0.020 0.000 0.978 219 Q CA 1.046 56.831 55.803 -0.031 0.000 0.844 219 Q CB -0.221 28.501 28.738 -0.026 0.000 0.898 219 Q HN 0.189 nan 8.270 nan 0.000 0.426 220 L N -0.233 120.978 121.223 -0.020 0.000 2.083 220 L HA -0.174 4.167 4.340 0.001 0.000 0.209 220 L C 2.308 179.172 176.870 -0.011 0.000 1.083 220 L CA 1.603 56.437 54.840 -0.009 0.000 0.752 220 L CB -0.323 41.732 42.059 -0.007 0.000 0.899 220 L HN 0.045 nan 8.230 nan 0.000 0.433 221 R N -0.108 120.380 120.500 -0.020 0.000 2.066 221 R HA -0.132 4.208 4.340 0.001 0.000 0.232 221 R C 2.319 178.611 176.300 -0.013 0.000 1.131 221 R CA 1.611 57.700 56.100 -0.017 0.000 0.955 221 R CB -0.262 30.024 30.300 -0.024 0.000 0.851 221 R HN 0.428 nan 8.270 nan 0.000 0.432 222 M N -1.759 117.831 119.600 -0.016 0.000 2.476 222 M HA 0.160 4.640 4.480 0.001 0.000 0.262 222 M C 1.915 178.210 176.300 -0.008 0.000 1.079 222 M CA 1.662 56.955 55.300 -0.013 0.000 1.104 222 M CB -0.068 32.523 32.600 -0.015 0.000 1.409 222 M HN 0.078 nan 8.290 nan 0.000 0.467 223 A N 1.345 124.161 122.820 -0.006 0.000 1.969 223 A HA 0.269 4.590 4.320 0.001 0.000 0.218 223 A C 1.999 179.585 177.584 0.003 0.000 1.169 223 A CA 1.624 53.661 52.037 0.001 0.000 0.635 223 A CB -0.694 18.310 19.000 0.008 0.000 0.810 223 A HN 0.833 nan 8.150 nan 0.000 0.445 224 G N -3.157 105.644 108.800 0.001 0.000 2.789 224 G HA2 0.345 4.305 3.960 0.001 0.000 0.218 224 G HA3 0.345 4.305 3.960 0.001 0.000 0.218 224 G C 0.158 175.059 174.900 0.000 0.000 0.980 224 G CA 0.045 45.145 45.100 0.001 0.000 0.848 224 G HN 1.228 nan 8.290 nan 0.000 0.591 225 A N 0.525 123.345 122.820 -0.000 0.000 2.450 225 A HA 0.559 4.880 4.320 0.001 0.000 0.255 225 A C 1.097 178.679 177.584 -0.003 0.000 1.096 225 A CA 0.610 52.647 52.037 -0.001 0.000 0.778 225 A CB 0.362 19.361 19.000 -0.001 0.000 1.031 225 A HN 0.167 nan 8.150 nan 0.000 0.494 226 D N 0.332 120.731 120.400 -0.002 0.000 2.137 226 D HA -0.009 4.631 4.640 0.001 0.000 0.202 226 D C 0.427 176.725 176.300 -0.002 0.000 0.970 226 D CA 1.351 55.350 54.000 -0.002 0.000 0.837 226 D CB 0.346 41.145 40.800 -0.002 0.000 0.981 226 D HN 0.620 nan 8.370 nan 0.000 0.475 227 Q N 0.495 120.293 119.800 -0.003 0.000 2.285 227 Q HA 0.386 4.727 4.340 0.001 0.000 0.269 227 Q C -1.568 174.429 176.000 -0.005 0.000 1.030 227 Q CA -0.532 55.269 55.803 -0.003 0.000 0.788 227 Q CB 2.444 31.180 28.738 -0.003 0.000 1.266 227 Q HN -0.244 nan 8.270 nan 0.000 0.438 228 V N 5.115 125.025 119.914 -0.006 0.000 2.581 228 V HA 0.629 4.750 4.120 0.001 0.000 0.303 228 V C -0.295 175.794 176.094 -0.008 0.000 1.041 228 V CA -0.628 61.668 62.300 -0.007 0.000 0.907 228 V CB 1.826 33.642 31.823 -0.012 0.000 0.994 228 V HN 0.773 nan 8.190 nan 0.000 0.442 229 I N 2.336 122.900 120.570 -0.010 0.000 2.466 229 I HA 0.368 4.539 4.170 0.001 0.000 0.289 229 I C -0.045 176.059 176.117 -0.023 0.000 1.026 229 I CA -0.176 61.110 61.300 -0.023 0.000 1.078 229 I CB 2.277 40.252 38.000 -0.042 0.000 1.249 229 I HN 0.475 nan 8.210 nan 0.000 0.429 230 S N 7.531 123.220 115.700 -0.018 0.000 2.891 230 S HA 0.230 4.700 4.470 0.001 0.000 0.186 230 S C -1.597 172.952 174.600 -0.085 0.000 1.401 230 S CA -1.114 57.086 58.200 -0.001 0.000 1.035 230 S CB 0.237 63.480 63.200 0.072 0.000 1.293 230 S HN 0.513 nan 8.310 nan 0.000 0.493 231 P HA -0.073 nan 4.420 nan 0.000 0.217 231 P C 0.875 177.889 177.300 -0.475 0.000 1.150 231 P CA 1.209 64.029 63.100 -0.467 0.000 0.832 231 P CB -0.052 31.172 31.700 -0.793 0.000 0.787 232 F N -0.990 118.970 119.950 0.016 0.000 2.512 232 F HA -0.037 4.490 4.527 0.000 0.000 0.296 232 F C 2.433 178.247 175.800 0.023 0.000 1.110 232 F CA 0.276 58.286 58.000 0.016 0.000 1.446 232 F CB -1.177 37.831 39.000 0.014 0.000 1.092 232 F HN -0.290 nan 8.300 nan 0.000 0.554 233 V N 0.669 120.671 119.914 0.147 0.000 2.244 233 V HA -0.281 3.840 4.120 0.001 0.000 0.244 233 V C 2.322 178.445 176.094 0.048 0.000 1.042 233 V CA 1.770 64.133 62.300 0.105 0.000 1.006 233 V CB -0.534 31.374 31.823 0.141 0.000 0.641 233 V HN 0.249 nan 8.190 nan 0.000 0.446 234 I N 0.149 120.729 120.570 0.016 0.000 2.113 234 I HA -0.346 3.824 4.170 0.001 0.000 0.242 234 I C 2.774 178.892 176.117 0.001 0.000 1.064 234 I CA 2.147 63.444 61.300 -0.005 0.000 1.320 234 I CB -0.604 37.373 38.000 -0.038 0.000 1.028 234 I HN 0.341 nan 8.210 nan 0.000 0.406 235 S N 0.596 116.296 115.700 -0.001 0.000 2.365 235 S HA -0.196 4.274 4.470 0.001 0.000 0.225 235 S C 2.142 176.770 174.600 0.045 0.000 1.039 235 S CA 1.853 60.070 58.200 0.029 0.000 1.033 235 S CB -0.868 62.376 63.200 0.074 0.000 0.887 235 S HN 0.601 nan 8.310 nan 0.000 0.447 236 G N 2.233 111.070 108.800 0.062 0.000 2.440 236 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 236 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 236 G C 1.638 176.548 174.900 0.017 0.000 1.154 236 G CA 0.602 45.728 45.100 0.043 0.000 0.767 236 G HN 0.406 nan 8.290 nan 0.000 0.552 237 R N 0.232 120.737 120.500 0.008 0.000 2.070 237 R HA 0.065 4.405 4.340 0.001 0.000 0.233 237 R C 2.686 178.989 176.300 0.005 0.000 1.137 237 R CA 0.719 56.817 56.100 -0.004 0.000 0.945 237 R CB -1.262 29.032 30.300 -0.009 0.000 0.845 237 R HN 0.397 nan 8.270 nan 0.000 0.430 238 L N 0.401 121.631 121.223 0.011 0.000 2.187 238 L HA -0.145 4.196 4.340 0.001 0.000 0.213 238 L C 2.639 179.514 176.870 0.009 0.000 1.100 238 L CA 1.075 55.923 54.840 0.014 0.000 0.765 238 L CB -0.373 41.694 42.059 0.015 0.000 0.904 238 L HN 0.180 nan 8.230 nan 0.000 0.437 239 M N -0.596 119.010 119.600 0.010 0.000 2.067 239 M HA -0.197 4.283 4.480 0.001 0.000 0.260 239 M C 2.626 178.927 176.300 0.001 0.000 1.069 239 M CA 2.333 57.637 55.300 0.006 0.000 1.117 239 M CB -0.306 32.302 32.600 0.013 0.000 1.334 239 M HN 0.361 nan 8.290 nan 0.000 0.407 240 S N 0.024 115.724 115.700 0.001 0.000 2.368 240 S HA -0.097 4.374 4.470 0.001 0.000 0.224 240 S C 1.843 176.442 174.600 -0.003 0.000 1.029 240 S CA 0.888 59.087 58.200 -0.003 0.000 0.988 240 S CB -0.587 62.609 63.200 -0.006 0.000 0.838 240 S HN 0.421 nan 8.310 nan 0.000 0.462 241 R N 1.109 121.609 120.500 0.000 0.000 2.280 241 R HA 0.222 4.562 4.340 0.001 0.000 0.207 241 R C 1.283 177.583 176.300 0.000 0.000 1.043 241 R CA 0.894 56.997 56.100 0.005 0.000 1.006 241 R CB -0.157 30.151 30.300 0.013 0.000 0.885 241 R HN 0.348 nan 8.270 nan 0.000 0.467 242 S N -0.042 115.654 115.700 -0.008 0.000 2.557 242 S HA 0.175 4.646 4.470 0.001 0.000 0.223 242 S C 1.360 175.942 174.600 -0.031 0.000 0.969 242 S CA -0.181 58.004 58.200 -0.024 0.000 0.927 242 S CB 0.220 63.406 63.200 -0.024 0.000 0.806 242 S HN 0.170 nan 8.310 nan 0.000 0.489 243 I N 1.764 122.322 120.570 -0.020 0.000 2.142 243 I HA -0.185 3.986 4.170 0.001 0.000 0.240 243 I C 1.863 177.965 176.117 -0.025 0.000 1.078 243 I CA 1.396 62.684 61.300 -0.019 0.000 1.343 243 I CB -0.012 37.982 38.000 -0.011 0.000 1.046 243 I HN 0.219 nan 8.210 nan 0.000 0.405 244 D N -0.602 119.785 120.400 -0.021 0.000 2.324 244 D HA -0.012 4.628 4.640 0.001 0.000 0.212 244 D C 1.113 177.388 176.300 -0.042 0.000 0.984 244 D CA 0.440 54.426 54.000 -0.023 0.000 0.885 244 D CB 0.186 40.982 40.800 -0.007 0.000 0.996 244 D HN 0.250 nan 8.370 nan 0.000 0.505 245 D N -0.312 120.064 120.400 -0.039 0.000 2.018 245 D HA 0.191 4.831 4.640 0.001 0.000 0.296 245 D C 1.580 177.775 176.300 -0.175 0.000 1.100 245 D CA 1.350 55.315 54.000 -0.059 0.000 0.986 245 D CB 0.410 41.216 40.800 0.011 0.000 1.127 245 D HN 0.278 nan 8.370 nan 0.000 0.421 246 G N -1.580 107.128 108.800 -0.154 0.000 2.705 246 G HA2 -0.226 3.735 3.960 0.001 0.000 0.193 246 G HA3 -0.226 3.735 3.960 0.001 0.000 0.193 246 G C 1.070 175.878 174.900 -0.152 0.000 1.015 246 G CA 0.199 45.184 45.100 -0.192 0.000 0.743 246 G HN 0.353 nan 8.290 nan 0.000 0.476 247 Y N 1.103 121.422 120.300 0.032 0.000 2.207 247 Y HA -0.025 4.525 4.550 0.000 0.000 0.287 247 Y C 2.683 178.627 175.900 0.074 0.000 1.156 247 Y CA 2.053 60.179 58.100 0.043 0.000 1.182 247 Y CB -0.032 38.442 38.460 0.023 0.000 0.979 247 Y HN 0.463 nan 8.280 nan 0.000 0.521 248 E N 0.294 120.610 120.200 0.194 0.000 2.051 248 E HA -0.237 4.113 4.350 0.001 0.000 0.192 248 E C 2.393 179.099 176.600 0.176 0.000 0.991 248 E CA 1.015 57.518 56.400 0.172 0.000 0.799 248 E CB -0.209 29.558 29.700 0.112 0.000 0.748 248 E HN 0.425 nan 8.360 nan 0.000 0.449 249 A N 0.902 123.781 122.820 0.098 0.000 1.933 249 A HA -0.197 4.124 4.320 0.001 0.000 0.218 249 A C 2.201 179.823 177.584 0.063 0.000 1.175 249 A CA 1.607 53.680 52.037 0.059 0.000 0.628 249 A CB -0.511 18.499 19.000 0.017 0.000 0.814 249 A HN 0.291 nan 8.150 nan 0.000 0.444 250 M N -1.937 117.713 119.600 0.084 0.000 2.080 250 M HA -0.147 4.333 4.480 0.001 0.000 0.260 250 M C 2.183 178.562 176.300 0.132 0.000 1.068 250 M CA 1.996 57.353 55.300 0.094 0.000 1.109 250 M CB -0.559 32.117 32.600 0.126 0.000 1.342 250 M HN 0.569 nan 8.290 nan 0.000 0.405 251 F N 0.911 120.890 119.950 0.049 0.000 2.102 251 F HA -0.169 4.358 4.527 0.000 0.000 0.298 251 F C 2.054 177.865 175.800 0.019 0.000 1.105 251 F CA 1.486 59.508 58.000 0.038 0.000 1.239 251 F CB -0.562 38.463 39.000 0.041 0.000 0.991 251 F HN -0.197 nan 8.300 nan 0.000 0.474 252 V N 0.375 120.203 119.914 -0.143 0.000 2.307 252 V HA -0.269 3.851 4.120 0.001 0.000 0.245 252 V C 2.517 178.485 176.094 -0.210 0.000 1.045 252 V CA 1.912 64.062 62.300 -0.250 0.000 1.024 252 V CB -0.768 31.026 31.823 -0.048 0.000 0.651 252 V HN 0.312 nan 8.190 nan 0.000 0.449 253 Q N -0.071 119.664 119.800 -0.109 0.000 2.152 253 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 253 Q C 1.809 177.744 176.000 -0.109 0.000 0.985 253 Q CA 1.791 57.542 55.803 -0.086 0.000 0.863 253 Q CB -0.417 28.295 28.738 -0.042 0.000 0.904 253 Q HN 0.665 nan 8.270 nan 0.000 0.422 254 D N -1.604 118.713 120.400 -0.138 0.000 2.366 254 D HA -0.025 4.616 4.640 0.001 0.000 0.205 254 D C 1.645 177.846 176.300 -0.166 0.000 1.022 254 D CA 0.625 54.559 54.000 -0.110 0.000 0.868 254 D CB 0.650 41.425 40.800 -0.041 0.000 0.953 254 D HN 0.256 nan 8.370 nan 0.000 0.514 255 V N -2.153 117.572 119.914 -0.316 0.000 3.572 255 V HA 0.226 4.346 4.120 0.001 0.000 0.260 255 V C 1.523 177.467 176.094 -0.250 0.000 1.324 255 V CA 0.081 62.198 62.300 -0.305 0.000 1.068 255 V CB -0.087 31.480 31.823 -0.427 0.000 0.837 255 V HN 0.001 nan 8.190 nan 0.000 0.450 256 L N 0.414 121.478 121.223 -0.266 0.000 2.408 256 L HA 0.526 4.866 4.340 0.001 0.000 0.215 256 L C 2.525 179.321 176.870 -0.123 0.000 1.081 256 L CA 1.089 55.825 54.840 -0.173 0.000 0.840 256 L CB -0.335 41.623 42.059 -0.168 0.000 1.002 256 L HN 0.397 nan 8.230 nan 0.000 0.468 257 A N 0.143 122.890 122.820 -0.121 0.000 1.963 257 A HA 0.041 4.362 4.320 0.001 0.000 0.211 257 A C 2.001 179.542 177.584 -0.071 0.000 1.380 257 A CA 0.320 52.305 52.037 -0.088 0.000 0.690 257 A CB -0.086 18.866 19.000 -0.080 0.000 1.060 257 A HN 0.194 nan 8.150 nan 0.000 0.498 258 E N -0.444 119.713 120.200 -0.071 0.000 2.190 258 E HA 0.047 4.397 4.350 0.001 0.000 0.191 258 E C -0.576 175.995 176.600 -0.048 0.000 0.978 258 E CA 0.245 56.615 56.400 -0.051 0.000 0.839 258 E CB 0.098 29.773 29.700 -0.042 0.000 0.787 258 E HN 0.556 nan 8.360 nan 0.000 0.473 259 E N 0.254 120.417 120.200 -0.062 0.000 2.230 259 E HA -0.218 4.132 4.350 0.001 0.000 0.206 259 E C 0.475 177.056 176.600 -0.032 0.000 1.309 259 E CA 0.157 56.527 56.400 -0.051 0.000 0.697 259 E CB -1.029 28.645 29.700 -0.044 0.000 1.146 259 E HN 0.273 nan 8.360 nan 0.000 0.363 260 S N -1.507 114.177 115.700 -0.028 0.000 2.339 260 S HA -0.117 4.353 4.470 0.001 0.000 0.213 260 S C 1.973 176.569 174.600 -0.006 0.000 1.033 260 S CA 1.121 59.312 58.200 -0.014 0.000 0.950 260 S CB -0.154 63.040 63.200 -0.010 0.000 0.893 260 S HN 0.499 nan 8.310 nan 0.000 0.492 261 T N 0.772 115.326 114.554 0.000 0.000 3.021 261 T HA 0.266 4.617 4.350 0.001 0.000 0.245 261 T C 0.750 175.454 174.700 0.008 0.000 1.028 261 T CA -0.225 61.880 62.100 0.009 0.000 1.139 261 T CB -0.230 68.651 68.868 0.021 0.000 0.884 261 T HN 0.609 nan 8.240 nan 0.000 0.457 262 R N 0.401 120.905 120.500 0.006 0.000 2.817 262 R HA 0.770 5.110 4.340 0.001 0.000 0.268 262 R C -1.318 174.973 176.300 -0.015 0.000 1.027 262 R CA -1.248 54.856 56.100 0.006 0.000 0.928 262 R CB 1.751 32.071 30.300 0.032 0.000 1.228 262 R HN 0.338 nan 8.270 nan 0.000 0.469 263 R N 1.243 121.737 120.500 -0.011 0.000 2.707 263 R HA 0.461 4.801 4.340 0.001 0.000 0.272 263 R C -1.460 174.834 176.300 -0.010 0.000 1.011 263 R CA -0.869 55.214 56.100 -0.028 0.000 0.893 263 R CB 2.341 32.627 30.300 -0.024 0.000 1.233 263 R HN 0.732 nan 8.270 nan 0.000 0.464 264 M N 3.668 123.255 119.600 -0.022 0.000 2.277 264 M HA 0.469 4.949 4.480 0.001 0.000 0.350 264 M C -1.179 175.123 176.300 0.003 0.000 1.180 264 M CA -0.543 54.759 55.300 0.004 0.000 1.103 264 M CB 1.639 34.237 32.600 -0.004 0.000 1.577 264 M HN 0.542 nan 8.290 nan 0.000 0.459 265 V N 0.964 120.888 119.914 0.015 0.000 2.971 265 V HA 0.610 4.730 4.120 0.001 0.000 0.309 265 V C -1.120 174.987 176.094 0.021 0.000 1.130 265 V CA -0.970 61.338 62.300 0.013 0.000 0.964 265 V CB 1.868 33.697 31.823 0.010 0.000 1.029 265 V HN 0.873 nan 8.190 nan 0.000 0.427 266 E N 1.543 121.754 120.200 0.018 0.000 2.227 266 E HA 0.711 5.062 4.350 0.001 0.000 0.282 266 E C -1.244 175.368 176.600 0.020 0.000 1.015 266 E CA -0.546 55.869 56.400 0.024 0.000 0.823 266 E CB 2.094 31.807 29.700 0.021 0.000 1.081 266 E HN 0.639 nan 8.360 nan 0.000 0.396 267 V N 5.775 125.703 119.914 0.023 0.000 2.569 267 V HA 0.326 4.446 4.120 0.001 0.000 0.301 267 V C -2.300 173.801 176.094 0.011 0.000 1.044 267 V CA -1.740 60.567 62.300 0.012 0.000 0.874 267 V CB 1.766 33.593 31.823 0.007 0.000 1.002 267 V HN 0.629 nan 8.190 nan 0.000 0.424 268 P HA 0.433 nan 4.420 nan 0.000 0.279 268 P C -0.619 176.669 177.300 -0.019 0.000 1.252 268 P CA -0.447 62.657 63.100 0.006 0.000 0.811 268 P CB 1.457 33.161 31.700 0.007 0.000 1.035 269 I N 3.793 124.350 120.570 -0.022 0.000 2.322 269 I HA 0.196 4.366 4.170 0.001 0.000 0.292 269 I C -1.891 174.200 176.117 -0.042 0.000 1.060 269 I CA -2.094 59.168 61.300 -0.064 0.000 1.309 269 I CB 0.343 38.300 38.000 -0.071 0.000 1.415 269 I HN 0.202 nan 8.210 nan 0.000 0.492 270 P HA 0.008 nan 4.420 nan 0.000 0.269 270 P C 0.338 177.620 177.300 -0.031 0.000 1.217 270 P CA -0.054 63.025 63.100 -0.036 0.000 0.783 270 P CB 0.561 32.236 31.700 -0.042 0.000 0.898 271 E N 0.735 120.923 120.200 -0.020 0.000 2.268 271 E HA -0.099 4.251 4.350 0.001 0.000 0.195 271 E C 1.754 178.342 176.600 -0.021 0.000 0.995 271 E CA 0.828 57.219 56.400 -0.016 0.000 0.836 271 E CB -0.301 29.393 29.700 -0.009 0.000 0.763 271 E HN 0.624 nan 8.360 nan 0.000 0.491 272 G N 0.403 109.188 108.800 -0.026 0.000 2.345 272 G HA2 -0.157 3.803 3.960 0.001 0.000 0.161 272 G HA3 -0.157 3.803 3.960 0.001 0.000 0.161 272 G C 0.997 175.874 174.900 -0.039 0.000 1.656 272 G CA 0.812 45.894 45.100 -0.030 0.000 0.940 272 G HN 0.202 nan 8.290 nan 0.000 0.374 273 S N -0.694 114.974 115.700 -0.054 0.000 3.576 273 S HA 0.142 4.613 4.470 0.001 0.000 0.179 273 S C 1.971 176.512 174.600 -0.097 0.000 0.977 273 S CA 0.405 58.568 58.200 -0.061 0.000 1.189 273 S CB -0.108 63.063 63.200 -0.048 0.000 1.443 273 S HN 0.676 nan 8.310 nan 0.000 0.874 274 K N 1.944 122.275 120.400 -0.114 0.000 2.184 274 K HA -0.185 4.135 4.320 0.001 0.000 0.210 274 K C 1.476 177.984 176.600 -0.153 0.000 1.048 274 K CA 1.731 57.941 56.287 -0.128 0.000 0.931 274 K CB -0.825 31.595 32.500 -0.134 0.000 0.718 274 K HN 0.399 nan 8.250 nan 0.000 0.465 275 L N 1.154 122.246 121.223 -0.218 0.000 2.591 275 L HA 0.110 4.451 4.340 0.001 0.000 0.228 275 L C 0.682 177.518 176.870 -0.056 0.000 1.133 275 L CA -0.194 54.525 54.840 -0.201 0.000 0.880 275 L CB -0.169 41.637 42.059 -0.422 0.000 1.033 275 L HN 0.164 nan 8.230 nan 0.000 0.450 276 E N 1.207 121.378 120.200 -0.049 0.000 2.694 276 E HA -0.054 4.297 4.350 0.001 0.000 0.250 276 E C 1.187 177.796 176.600 0.015 0.000 0.963 276 E CA 1.119 57.517 56.400 -0.003 0.000 0.949 276 E CB 0.484 30.173 29.700 -0.019 0.000 0.911 276 E HN 0.430 nan 8.360 nan 0.000 0.500 277 G N 2.484 111.302 108.800 0.030 0.000 2.205 277 G HA2 -0.300 3.660 3.960 0.001 0.000 0.261 277 G HA3 -0.300 3.660 3.960 0.001 0.000 0.261 277 G C 0.400 175.313 174.900 0.021 0.000 0.980 277 G CA 0.275 45.378 45.100 0.005 0.000 0.632 277 G HN 0.449 nan 8.290 nan 0.000 0.533 278 V N 2.522 122.484 119.914 0.081 0.000 2.530 278 V HA 0.526 4.646 4.120 0.001 0.000 0.282 278 V C 1.331 177.506 176.094 0.134 0.000 1.048 278 V CA 0.088 62.454 62.300 0.111 0.000 0.997 278 V CB 1.353 33.255 31.823 0.132 0.000 0.987 278 V HN 0.962 nan 8.190 nan 0.000 0.477 279 S N 4.124 119.860 115.700 0.060 0.000 2.584 279 S HA 0.148 4.619 4.470 0.001 0.000 0.270 279 S C 1.345 175.982 174.600 0.062 0.000 1.346 279 S CA -0.044 58.156 58.200 -0.001 0.000 1.018 279 S CB 1.401 64.606 63.200 0.008 0.000 0.899 279 S HN 1.069 nan 8.310 nan 0.000 0.542 280 V N 0.817 120.708 119.914 -0.038 0.000 2.358 280 V HA -0.087 4.033 4.120 0.001 0.000 0.246 280 V C 2.143 178.324 176.094 0.146 0.000 1.047 280 V CA 1.682 64.030 62.300 0.080 0.000 1.035 280 V CB -1.405 30.410 31.823 -0.012 0.000 0.658 280 V HN 0.835 nan 8.190 nan 0.000 0.452 281 L N 1.776 123.050 121.223 0.084 0.000 1.978 281 L HA -0.231 4.110 4.340 0.001 0.000 0.218 281 L C 2.245 179.175 176.870 0.099 0.000 1.075 281 L CA 2.907 57.793 54.840 0.077 0.000 0.767 281 L CB -1.220 40.868 42.059 0.048 0.000 0.890 281 L HN 0.364 nan 8.230 nan 0.000 0.434 282 D N -0.012 120.448 120.400 0.101 0.000 2.104 282 D HA -0.171 4.470 4.640 0.001 0.000 0.194 282 D C 2.183 178.577 176.300 0.158 0.000 0.994 282 D CA 1.683 55.749 54.000 0.109 0.000 0.830 282 D CB -0.455 40.400 40.800 0.093 0.000 0.959 282 D HN 0.553 nan 8.370 nan 0.000 0.452 283 A N 0.751 123.705 122.820 0.224 0.000 2.070 283 A HA -0.180 4.140 4.320 0.001 0.000 0.220 283 A C 0.801 178.556 177.584 0.285 0.000 1.159 283 A CA 1.005 53.222 52.037 0.299 0.000 0.656 283 A CB -0.434 18.796 19.000 0.384 0.000 0.800 283 A HN 0.135 nan 8.150 nan 0.000 0.453 284 D N -0.479 120.047 120.400 0.209 0.000 2.903 284 D HA -0.195 4.445 4.640 0.001 0.000 0.210 284 D C 0.769 177.168 176.300 0.165 0.000 1.263 284 D CA 0.622 54.717 54.000 0.159 0.000 0.661 284 D CB -1.221 39.637 40.800 0.097 0.000 0.936 284 D HN 0.582 nan 8.370 nan 0.000 0.392 285 I N 0.486 121.192 120.570 0.226 0.000 2.194 285 I HA -0.340 3.830 4.170 0.001 0.000 0.246 285 I C 2.389 178.582 176.117 0.125 0.000 1.093 285 I CA 1.106 62.527 61.300 0.202 0.000 1.355 285 I CB -0.353 37.788 38.000 0.235 0.000 1.046 285 I HN 0.429 nan 8.210 nan 0.000 0.413 286 H N 0.997 120.101 119.070 0.056 0.000 2.319 286 H HA -0.267 4.289 4.556 0.000 0.000 0.297 286 H C 1.788 177.111 175.328 -0.009 0.000 1.097 286 H CA 2.552 58.614 56.048 0.025 0.000 1.285 286 H CB -0.301 29.477 29.762 0.027 0.000 1.368 286 H HN 0.414 nan 8.280 nan 0.000 0.495 287 D N -0.559 119.973 120.400 0.220 0.000 2.097 287 D HA -0.113 4.527 4.640 0.001 0.000 0.197 287 D C 2.476 178.778 176.300 0.003 0.000 0.984 287 D CA 1.620 55.687 54.000 0.111 0.000 0.826 287 D CB -0.057 40.769 40.800 0.043 0.000 0.973 287 D HN 0.194 nan 8.370 nan 0.000 0.460 288 V N -0.651 119.207 119.914 -0.092 0.000 2.490 288 V HA -0.154 3.966 4.120 0.001 0.000 0.250 288 V C 2.281 178.235 176.094 -0.233 0.000 1.061 288 V CA 2.054 64.195 62.300 -0.266 0.000 1.064 288 V CB -0.360 31.058 31.823 -0.676 0.000 0.670 288 V HN 0.355 nan 8.190 nan 0.000 0.461 289 T N -2.959 111.503 114.554 -0.154 0.000 2.964 289 T HA 0.383 4.733 4.350 0.001 0.000 0.250 289 T C 1.280 175.924 174.700 -0.094 0.000 0.982 289 T CA 1.229 63.254 62.100 -0.124 0.000 0.959 289 T CB 0.771 69.582 68.868 -0.095 0.000 1.141 289 T HN 0.681 nan 8.240 nan 0.000 0.494 290 G N 0.912 109.638 108.800 -0.123 0.000 2.213 290 G HA2 -0.207 3.754 3.960 0.001 0.000 0.226 290 G HA3 -0.207 3.754 3.960 0.001 0.000 0.226 290 G C 0.120 174.826 174.900 -0.323 0.000 0.992 290 G CA 0.108 45.096 45.100 -0.187 0.000 0.632 290 G HN 0.580 nan 8.290 nan 0.000 0.511 291 V N 2.574 122.340 119.914 -0.246 0.000 2.530 291 V HA 0.430 4.550 4.120 0.001 0.000 0.282 291 V C 1.079 177.020 176.094 -0.256 0.000 1.048 291 V CA -0.347 61.842 62.300 -0.186 0.000 0.997 291 V CB 1.394 33.176 31.823 -0.068 0.000 0.987 291 V HN 0.321 nan 8.190 nan 0.000 0.477 292 I N 6.125 126.586 120.570 -0.183 0.000 2.421 292 I HA 0.201 4.372 4.170 0.001 0.000 0.291 292 I C 0.323 176.462 176.117 0.037 0.000 1.089 292 I CA 0.161 61.434 61.300 -0.046 0.000 1.354 292 I CB 0.243 38.260 38.000 0.029 0.000 1.413 292 I HN 0.449 nan 8.210 nan 0.000 0.513 293 I N 7.009 127.629 120.570 0.083 0.000 2.648 293 I HA -0.020 4.151 4.170 0.001 0.000 0.284 293 I C 1.078 177.243 176.117 0.080 0.000 1.153 293 I CA 0.643 62.002 61.300 0.098 0.000 1.426 293 I CB 0.977 39.061 38.000 0.140 0.000 1.381 293 I HN 0.669 nan 8.210 nan 0.000 0.571 294 I N 3.838 124.449 120.570 0.068 0.000 4.139 294 I HA 0.310 4.481 4.170 0.001 0.000 0.320 294 I C 0.799 176.935 176.117 0.033 0.000 1.290 294 I CA 0.165 61.495 61.300 0.049 0.000 1.253 294 I CB 0.736 38.770 38.000 0.056 0.000 1.122 294 I HN 0.727 nan 8.210 nan 0.000 0.421 295 G N -0.136 108.690 108.800 0.043 0.000 2.387 295 G HA2 0.460 4.420 3.960 0.001 0.000 0.294 295 G HA3 0.460 4.420 3.960 0.001 0.000 0.294 295 G C -1.917 173.014 174.900 0.050 0.000 1.509 295 G CA -0.435 44.675 45.100 0.017 0.000 0.806 295 G HN -0.293 nan 8.290 nan 0.000 0.546 296 V N 0.426 120.349 119.914 0.014 0.000 2.409 296 V HA 0.747 4.867 4.120 0.001 0.000 0.291 296 V C 0.852 176.977 176.094 0.051 0.000 1.020 296 V CA -0.017 62.336 62.300 0.088 0.000 0.848 296 V CB 1.498 33.412 31.823 0.152 0.000 0.990 296 V HN 1.216 nan 8.190 nan 0.000 0.430 297 G N 4.387 113.235 108.800 0.081 0.000 2.338 297 G HA2 0.694 4.654 3.960 0.001 0.000 0.298 297 G HA3 0.694 4.654 3.960 0.001 0.000 0.298 297 G C -0.432 174.523 174.900 0.091 0.000 1.140 297 G CA -0.571 44.567 45.100 0.064 0.000 0.860 297 G HN 0.893 nan 8.290 nan 0.000 0.470 298 R N 1.291 121.840 120.500 0.081 0.000 2.561 298 R HA 0.542 4.883 4.340 0.001 0.000 0.266 298 R C 0.311 176.648 176.300 0.061 0.000 1.091 298 R CA -0.103 56.049 56.100 0.087 0.000 0.927 298 R CB 1.052 31.431 30.300 0.132 0.000 1.240 298 R HN 1.563 nan 8.270 nan 0.000 0.449 299 G N 2.655 111.484 108.800 0.048 0.000 2.371 299 G HA2 -0.247 3.713 3.960 0.001 0.000 0.299 299 G HA3 -0.247 3.713 3.960 0.001 0.000 0.299 299 G C -0.157 174.759 174.900 0.027 0.000 1.014 299 G CA 0.679 45.799 45.100 0.035 0.000 1.097 299 G HN 0.976 nan 8.290 nan 0.000 0.512 300 D N -0.848 119.567 120.400 0.025 0.000 2.697 300 D HA -0.159 4.482 4.640 0.001 0.000 0.235 300 D C 0.261 176.571 176.300 0.016 0.000 1.167 300 D CA 2.241 56.252 54.000 0.018 0.000 0.656 300 D CB -0.515 40.293 40.800 0.013 0.000 1.025 300 D HN 1.026 nan 8.370 nan 0.000 0.419 301 E N -0.056 120.155 120.200 0.018 0.000 2.343 301 E HA 0.347 4.698 4.350 0.001 0.000 0.288 301 E C -1.614 174.989 176.600 0.006 0.000 0.907 301 E CA -0.788 55.619 56.400 0.010 0.000 0.792 301 E CB 1.161 30.868 29.700 0.012 0.000 1.275 301 E HN 0.036 nan 8.360 nan 0.000 0.402 302 L N 6.145 127.365 121.223 -0.004 0.000 2.265 302 L HA 0.532 4.872 4.340 0.001 0.000 0.289 302 L C -1.298 175.547 176.870 -0.041 0.000 1.033 302 L CA -0.211 54.622 54.840 -0.012 0.000 0.814 302 L CB 0.986 43.045 42.059 -0.001 0.000 1.203 302 L HN 0.573 nan 8.230 nan 0.000 0.423 303 I N 6.945 127.466 120.570 -0.082 0.000 2.276 303 I HA 0.270 4.440 4.170 0.001 0.000 0.290 303 I C 0.018 176.059 176.117 -0.127 0.000 1.109 303 I CA -0.066 61.148 61.300 -0.143 0.000 1.229 303 I CB 0.202 38.029 38.000 -0.288 0.000 1.452 303 I HN 0.500 nan 8.210 nan 0.000 0.497 304 I N 5.293 125.817 120.570 -0.077 0.000 2.648 304 I HA -0.012 4.158 4.170 0.001 0.000 0.284 304 I C 0.650 176.728 176.117 -0.065 0.000 1.153 304 I CA 0.162 61.431 61.300 -0.050 0.000 1.426 304 I CB 0.107 38.091 38.000 -0.027 0.000 1.381 304 I HN 0.596 nan 8.210 nan 0.000 0.571 305 D N 5.101 125.473 120.400 -0.047 0.000 3.003 305 D HA -0.126 4.515 4.640 0.001 0.000 0.223 305 D C -2.297 173.952 176.300 -0.084 0.000 1.204 305 D CA -0.124 53.850 54.000 -0.044 0.000 0.828 305 D CB -0.191 40.591 40.800 -0.030 0.000 0.918 305 D HN 0.161 nan 8.370 nan 0.000 0.401 306 P HA 0.236 nan 4.420 nan 0.000 0.271 306 P C -2.325 174.897 177.300 -0.129 0.000 1.218 306 P CA -1.023 61.939 63.100 -0.229 0.000 0.780 306 P CB 0.149 31.639 31.700 -0.351 0.000 0.901 307 P HA 0.037 nan 4.420 nan 0.000 0.267 307 P C 0.589 177.889 177.300 0.001 0.000 1.200 307 P CA -0.055 63.022 63.100 -0.039 0.000 0.772 307 P CB 0.751 32.440 31.700 -0.019 0.000 0.855 308 R N 1.411 121.917 120.500 0.011 0.000 2.280 308 R HA -0.064 4.276 4.340 0.001 0.000 0.207 308 R C 0.343 176.662 176.300 0.031 0.000 1.043 308 R CA 1.095 57.210 56.100 0.024 0.000 1.006 308 R CB -0.685 29.628 30.300 0.021 0.000 0.885 308 R HN 0.349 nan 8.270 nan 0.000 0.467 309 D N -0.316 120.106 120.400 0.037 0.000 2.340 309 D HA -0.136 4.504 4.640 0.001 0.000 0.220 309 D C 0.083 176.403 176.300 0.032 0.000 1.039 309 D CA -0.165 53.852 54.000 0.028 0.000 0.866 309 D CB -0.439 40.375 40.800 0.022 0.000 0.913 309 D HN 0.278 nan 8.370 nan 0.000 0.523 310 Y N 1.855 122.092 120.300 -0.105 0.000 2.465 310 Y HA 0.268 4.818 4.550 0.000 0.000 0.331 310 Y C -0.102 175.660 175.900 -0.230 0.000 1.102 310 Y CA -0.481 57.528 58.100 -0.153 0.000 1.358 310 Y CB 0.599 38.954 38.460 -0.175 0.000 1.213 310 Y HN -0.238 nan 8.280 nan 0.000 0.525 311 S N 6.634 121.962 115.700 -0.619 0.000 2.525 311 S HA 0.380 4.850 4.470 0.001 0.000 0.278 311 S C -0.708 173.521 174.600 -0.619 0.000 1.234 311 S CA -0.614 57.297 58.200 -0.481 0.000 1.058 311 S CB 0.366 63.409 63.200 -0.262 0.000 0.983 311 S HN 0.566 nan 8.310 nan 0.000 0.495 312 F N 2.070 121.895 119.950 -0.209 0.000 2.459 312 F HA 0.392 4.920 4.527 0.000 0.000 0.346 312 F C 1.159 176.881 175.800 -0.129 0.000 1.128 312 F CA 0.087 58.005 58.000 -0.137 0.000 1.268 312 F CB 0.662 39.627 39.000 -0.059 0.000 1.161 312 F HN 0.301 nan 8.300 nan 0.000 0.583 313 R N 1.139 121.730 120.500 0.150 0.000 2.651 313 R HA 0.632 4.973 4.340 0.001 0.000 0.278 313 R C -1.104 175.236 176.300 0.067 0.000 1.010 313 R CA -1.090 55.044 56.100 0.056 0.000 0.896 313 R CB 1.794 32.094 30.300 0.001 0.000 1.211 313 R HN 0.752 nan 8.270 nan 0.000 0.456 314 A N 1.103 123.939 122.820 0.028 0.000 2.567 314 A HA 0.377 4.697 4.320 0.001 0.000 0.240 314 A C 1.200 178.800 177.584 0.027 0.000 1.053 314 A CA 1.333 53.379 52.037 0.015 0.000 0.755 314 A CB -0.294 18.706 19.000 0.001 0.000 0.978 314 A HN 1.071 nan 8.150 nan 0.000 0.507 315 G N 2.044 110.860 108.800 0.027 0.000 2.234 315 G HA2 -0.200 3.760 3.960 0.001 0.000 0.235 315 G HA3 -0.200 3.760 3.960 0.001 0.000 0.235 315 G C 0.012 174.946 174.900 0.057 0.000 0.997 315 G CA 0.295 45.415 45.100 0.034 0.000 0.623 315 G HN 0.848 nan 8.290 nan 0.000 0.514 316 D N 0.496 120.949 120.400 0.088 0.000 2.423 316 D HA 0.448 5.088 4.640 0.001 0.000 0.238 316 D C 0.457 176.828 176.300 0.119 0.000 1.142 316 D CA 0.382 54.464 54.000 0.138 0.000 0.884 316 D CB 0.836 41.782 40.800 0.243 0.000 1.199 316 D HN 0.236 nan 8.370 nan 0.000 0.438 317 I N 2.234 122.876 120.570 0.121 0.000 2.362 317 I HA 0.245 4.415 4.170 0.001 0.000 0.289 317 I C 0.082 176.273 176.117 0.123 0.000 0.994 317 I CA -0.388 60.968 61.300 0.093 0.000 1.158 317 I CB 1.275 39.313 38.000 0.063 0.000 1.315 317 I HN 0.178 nan 8.210 nan 0.000 0.451 318 I N 6.759 127.395 120.570 0.110 0.000 2.352 318 I HA 0.202 4.373 4.170 0.001 0.000 0.290 318 I C -0.509 175.658 176.117 0.083 0.000 1.036 318 I CA -0.504 60.871 61.300 0.126 0.000 1.336 318 I CB 0.946 39.004 38.000 0.098 0.000 1.407 318 I HN 0.340 nan 8.210 nan 0.000 0.497 319 L N 7.576 128.848 121.223 0.082 0.000 2.276 319 L HA 0.808 5.148 4.340 0.001 0.000 0.286 319 L C -0.018 176.891 176.870 0.064 0.000 1.024 319 L CA 0.355 55.232 54.840 0.061 0.000 0.826 319 L CB 0.849 42.939 42.059 0.053 0.000 1.211 319 L HN 0.620 nan 8.230 nan 0.000 0.422 320 G N 4.826 113.659 108.800 0.055 0.000 2.694 320 G HA2 0.645 4.605 3.960 0.001 0.000 0.290 320 G HA3 0.645 4.605 3.960 0.001 0.000 0.290 320 G C -1.581 173.349 174.900 0.050 0.000 1.386 320 G CA -0.686 44.445 45.100 0.053 0.000 0.872 320 G HN 0.511 nan 8.290 nan 0.000 0.475 321 I N 0.352 120.954 120.570 0.053 0.000 2.433 321 I HA 0.733 4.903 4.170 0.001 0.000 0.292 321 I C 0.514 176.643 176.117 0.021 0.000 1.001 321 I CA -0.419 60.920 61.300 0.065 0.000 1.119 321 I CB 2.199 40.285 38.000 0.143 0.000 1.289 321 I HN 0.796 nan 8.210 nan 0.000 0.438 322 G N 4.269 113.077 108.800 0.014 0.000 2.576 322 G HA2 0.411 4.371 3.960 0.001 0.000 0.290 322 G HA3 0.411 4.371 3.960 0.001 0.000 0.290 322 G C -1.579 173.320 174.900 -0.002 0.000 1.442 322 G CA -0.904 44.190 45.100 -0.010 0.000 0.792 322 G HN 0.428 nan 8.290 nan 0.000 0.491 323 K N 1.283 121.679 120.400 -0.007 0.000 2.276 323 K HA 0.247 4.567 4.320 0.001 0.000 0.259 323 K C -1.404 175.192 176.600 -0.007 0.000 1.001 323 K CA -1.265 55.019 56.287 -0.004 0.000 0.927 323 K CB 1.138 33.636 32.500 -0.004 0.000 0.969 323 K HN 0.099 nan 8.250 nan 0.000 0.490 324 P HA -0.282 nan 4.420 nan 0.000 0.221 324 P C 0.474 177.771 177.300 -0.006 0.000 1.160 324 P CA 1.744 64.841 63.100 -0.005 0.000 0.933 324 P CB 0.174 31.872 31.700 -0.004 0.000 0.793 325 E N -0.030 120.166 120.200 -0.007 0.000 2.051 325 E HA -0.178 4.172 4.350 0.001 0.000 0.192 325 E C 2.046 178.639 176.600 -0.012 0.000 0.991 325 E CA 1.271 57.666 56.400 -0.008 0.000 0.799 325 E CB -1.083 28.612 29.700 -0.008 0.000 0.748 325 E HN 0.463 nan 8.360 nan 0.000 0.449 326 E N 0.279 120.468 120.200 -0.018 0.000 2.118 326 E HA -0.180 4.170 4.350 0.001 0.000 0.195 326 E C 2.088 178.676 176.600 -0.019 0.000 0.992 326 E CA 1.050 57.433 56.400 -0.028 0.000 0.804 326 E CB -0.247 29.428 29.700 -0.042 0.000 0.741 326 E HN 0.282 nan 8.360 nan 0.000 0.458 327 I N 0.981 121.545 120.570 -0.011 0.000 2.286 327 I HA -0.204 3.966 4.170 0.001 0.000 0.245 327 I C 2.431 178.550 176.117 0.004 0.000 1.104 327 I CA 0.694 61.993 61.300 -0.002 0.000 1.397 327 I CB -0.111 37.888 38.000 -0.002 0.000 1.072 327 I HN -0.002 nan 8.210 nan 0.000 0.417 328 E N 1.161 121.362 120.200 0.001 0.000 2.070 328 E HA -0.249 4.101 4.350 0.001 0.000 0.197 328 E C 2.319 178.927 176.600 0.012 0.000 1.004 328 E CA 1.530 57.933 56.400 0.005 0.000 0.805 328 E CB -0.227 29.474 29.700 0.002 0.000 0.744 328 E HN 0.432 nan 8.360 nan 0.000 0.451 329 R N 0.209 120.713 120.500 0.006 0.000 2.120 329 R HA -0.022 4.318 4.340 0.001 0.000 0.234 329 R C 2.540 178.869 176.300 0.048 0.000 1.123 329 R CA 0.581 56.687 56.100 0.010 0.000 0.975 329 R CB -0.275 30.012 30.300 -0.023 0.000 0.866 329 R HN 0.179 nan 8.270 nan 0.000 0.446 330 L N 1.056 122.306 121.223 0.045 0.000 2.005 330 L HA -0.215 4.126 4.340 0.001 0.000 0.207 330 L C 1.794 178.708 176.870 0.074 0.000 1.072 330 L CA 1.783 56.674 54.840 0.085 0.000 0.744 330 L CB -0.183 41.903 42.059 0.045 0.000 0.895 330 L HN 0.166 nan 8.230 nan 0.000 0.433 331 K N -0.232 120.189 120.400 0.034 0.000 2.032 331 K HA -0.203 4.117 4.320 0.001 0.000 0.209 331 K C 1.887 178.498 176.600 0.019 0.000 1.048 331 K CA 1.706 58.001 56.287 0.013 0.000 0.927 331 K CB -0.294 32.210 32.500 0.006 0.000 0.712 331 K HN 0.420 nan 8.250 nan 0.000 0.441 332 N N 0.186 118.910 118.700 0.040 0.000 2.060 332 N HA -0.229 4.511 4.740 0.001 0.000 0.195 332 N C 1.722 177.287 175.510 0.091 0.000 1.028 332 N CA 1.451 54.532 53.050 0.053 0.000 0.861 332 N CB -0.198 38.322 38.487 0.055 0.000 1.029 332 N HN 0.199 nan 8.380 nan 0.000 0.428 333 Y N 1.520 121.797 120.300 -0.039 0.000 2.680 333 Y HA 0.034 4.585 4.550 0.001 0.000 0.303 333 Y C 1.489 177.350 175.900 -0.066 0.000 1.166 333 Y CA 0.656 58.728 58.100 -0.046 0.000 1.344 333 Y CB -0.126 38.307 38.460 -0.045 0.000 1.002 333 Y HN 0.086 nan 8.280 nan 0.000 0.537 334 I N -1.794 118.680 120.570 -0.160 0.000 4.139 334 I HA 0.043 4.213 4.170 0.001 0.000 0.335 334 I C 1.818 177.844 176.117 -0.151 0.000 1.327 334 I CA 0.378 61.528 61.300 -0.249 0.000 1.112 334 I CB -0.204 37.652 38.000 -0.240 0.000 1.058 334 I HN -0.037 nan 8.210 nan 0.000 0.396 335 S N 2.182 117.830 115.700 -0.087 0.000 2.213 335 S HA 0.274 4.744 4.470 0.001 0.000 0.164 335 S C 1.266 175.836 174.600 -0.049 0.000 1.370 335 S CA 0.211 58.377 58.200 -0.055 0.000 2.315 335 S CB -0.632 62.551 63.200 -0.028 0.000 0.448 335 S HN 0.284 nan 8.310 nan 0.000 0.350 336 A N 0.000 122.802 122.820 -0.030 0.000 2.254 336 A HA 0.000 4.320 4.320 0.001 0.000 0.244 336 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 336 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486