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 2xne_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFX XXXXXXGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIANFG DATA SEQUENCE WSVHAPXXXX XXXXXTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SS 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.678 176.000 -0.536 0.000 1.003 127 Q CA 0.000 55.465 55.803 -0.563 0.000 1.022 127 Q CB 0.000 28.237 28.738 -0.835 0.000 1.108 128 W N 1.662 122.851 121.300 -0.185 0.000 2.030 128 W HA 0.639 5.298 4.660 -0.001 0.000 0.360 128 W C 0.337 176.502 176.519 -0.591 0.000 1.370 128 W CA 0.097 57.236 57.345 -0.343 0.000 1.433 128 W CB 0.578 29.900 29.460 -0.230 0.000 1.204 128 W HN 0.463 nan 8.180 nan 0.000 0.649 129 A N -0.032 122.453 122.820 -0.559 0.000 2.586 129 A HA 0.371 4.691 4.320 0.001 0.000 0.291 129 A C -0.359 176.945 177.584 -0.467 0.000 1.062 129 A CA -0.757 50.891 52.037 -0.648 0.000 0.666 129 A CB 0.721 19.617 19.000 -0.172 0.000 1.281 129 A HN 0.649 nan 8.150 nan 0.000 0.421 130 L N 0.102 121.322 121.223 -0.005 0.000 2.265 130 L HA -0.002 4.338 4.340 0.001 0.000 0.215 130 L C 1.682 178.577 176.870 0.040 0.000 1.117 130 L CA 2.428 57.358 54.840 0.151 0.000 0.782 130 L CB -0.700 41.430 42.059 0.118 0.000 0.914 130 L HN 0.823 nan 8.230 nan 0.000 0.441 131 E N -0.194 119.982 120.200 -0.039 0.000 2.401 131 E HA -0.143 4.207 4.350 0.001 0.000 0.199 131 E C 1.304 177.809 176.600 -0.159 0.000 1.023 131 E CA 0.911 57.268 56.400 -0.071 0.000 0.859 131 E CB -0.219 29.444 29.700 -0.062 0.000 0.780 131 E HN 0.550 nan 8.360 nan 0.000 0.523 132 D N -1.067 119.140 120.400 -0.321 0.000 2.350 132 D HA 0.044 4.684 4.640 0.001 0.000 0.213 132 D C -0.404 175.405 176.300 -0.819 0.000 1.031 132 D CA 0.300 53.936 54.000 -0.606 0.000 0.861 132 D CB 0.217 40.522 40.800 -0.826 0.000 0.926 132 D HN 0.092 nan 8.370 nan 0.000 0.520 133 F N 0.776 120.657 119.950 -0.115 0.000 2.551 133 F HA 0.340 4.867 4.527 -0.000 0.000 0.316 133 F C 0.469 176.218 175.800 -0.085 0.000 1.089 133 F CA -1.086 56.849 58.000 -0.108 0.000 0.915 133 F CB 1.661 40.594 39.000 -0.113 0.000 1.186 133 F HN -0.402 nan 8.300 nan 0.000 0.456 134 E N 3.666 123.933 120.200 0.111 0.000 2.081 134 E HA 0.353 4.704 4.350 0.001 0.000 0.276 134 E C -0.625 175.996 176.600 0.035 0.000 0.950 134 E CA -0.589 55.836 56.400 0.043 0.000 0.776 134 E CB 1.139 30.845 29.700 0.011 0.000 1.094 134 E HN 0.278 nan 8.360 nan 0.000 0.402 135 I N 2.428 122.999 120.570 0.001 0.000 2.519 135 I HA 0.246 4.416 4.170 0.001 0.000 0.287 135 I C 1.057 177.170 176.117 -0.006 0.000 1.047 135 I CA 0.101 61.383 61.300 -0.029 0.000 1.381 135 I CB 0.721 38.643 38.000 -0.130 0.000 1.417 135 I HN 0.564 nan 8.210 nan 0.000 0.540 136 G N 5.557 114.378 108.800 0.033 0.000 3.122 136 G HA2 0.495 4.456 3.960 0.001 0.000 0.180 136 G HA3 0.495 4.456 3.960 0.001 0.000 0.180 136 G C -0.137 174.846 174.900 0.137 0.000 1.279 136 G CA -0.845 44.285 45.100 0.050 0.000 0.987 136 G HN 0.695 nan 8.290 nan 0.000 0.589 137 R N -0.224 120.339 120.500 0.106 0.000 2.738 137 R HA 0.315 4.655 4.340 0.001 0.000 0.268 137 R C -2.605 173.784 176.300 0.149 0.000 1.062 137 R CA -0.698 55.478 56.100 0.128 0.000 1.158 137 R CB -0.003 30.335 30.300 0.064 0.000 1.046 137 R HN 0.095 nan 8.270 nan 0.000 0.493 138 P HA 0.061 nan 4.420 nan 0.000 0.276 138 P C -0.005 177.225 177.300 -0.116 0.000 1.243 138 P CA -0.139 62.829 63.100 -0.219 0.000 0.768 138 P CB 0.761 32.307 31.700 -0.256 0.000 0.856 139 L N 1.610 122.759 121.223 -0.124 0.000 2.162 139 L HA 0.293 4.634 4.340 0.001 0.000 0.205 139 L C 1.248 178.086 176.870 -0.055 0.000 1.086 139 L CA 0.868 55.688 54.840 -0.032 0.000 0.778 139 L CB -0.408 41.667 42.059 0.025 0.000 0.928 139 L HN 0.552 nan 8.230 nan 0.000 0.446 140 G N -1.163 107.568 108.800 -0.114 0.000 2.489 140 G HA2 0.469 4.429 3.960 0.001 0.000 0.291 140 G HA3 0.469 4.429 3.960 0.001 0.000 0.291 140 G C -1.571 173.255 174.900 -0.124 0.000 1.487 140 G CA -0.206 44.838 45.100 -0.093 0.000 0.795 140 G HN -0.078 nan 8.290 nan 0.000 0.513 141 K N -0.820 119.528 120.400 -0.086 0.000 2.118 141 K HA 0.929 5.249 4.320 0.001 0.000 0.267 141 K C 0.694 177.261 176.600 -0.055 0.000 0.991 141 K CA 0.194 56.441 56.287 -0.067 0.000 0.916 141 K CB 1.592 34.071 32.500 -0.034 0.000 1.041 141 K HN 1.964 nan 8.250 nan 0.000 0.455 142 G N -0.844 107.936 108.800 -0.033 0.000 3.247 142 G HA2 0.565 4.526 3.960 0.001 0.000 0.226 142 G HA3 0.565 4.526 3.960 0.001 0.000 0.226 142 G C 1.029 175.932 174.900 0.005 0.000 1.220 142 G CA 0.630 45.716 45.100 -0.023 0.000 0.875 142 G HN 0.893 nan 8.290 nan 0.000 0.606 143 K N -1.774 118.636 120.400 0.016 0.000 2.005 143 K HA 0.407 4.728 4.320 0.001 0.000 0.214 143 K C 2.738 179.377 176.600 0.065 0.000 1.030 143 K CA 2.203 58.514 56.287 0.038 0.000 0.955 143 K CB -1.583 30.945 32.500 0.047 0.000 0.767 143 K HN 1.267 nan 8.250 nan 0.000 0.446 144 F N 1.016 121.004 119.950 0.063 0.000 2.269 144 F HA 0.366 4.894 4.527 0.001 0.000 0.301 144 F C 1.451 177.342 175.800 0.151 0.000 1.082 144 F CA 1.488 59.548 58.000 0.099 0.000 1.360 144 F CB -0.571 38.454 39.000 0.041 0.000 1.041 144 F HN 0.843 nan 8.300 nan 0.000 0.512 145 G N -1.589 107.252 108.800 0.069 0.000 2.427 145 G HA2 0.399 4.360 3.960 0.001 0.000 0.306 145 G HA3 0.399 4.360 3.960 0.001 0.000 0.306 145 G C -1.502 173.410 174.900 0.021 0.000 1.280 145 G CA -0.242 44.901 45.100 0.072 0.000 0.837 145 G HN 0.202 nan 8.290 nan 0.000 0.482 146 N N -1.209 117.505 118.700 0.022 0.000 2.458 146 N HA 0.626 5.367 4.740 0.001 0.000 0.271 146 N C -0.559 174.879 175.510 -0.121 0.000 1.210 146 N CA -0.316 52.669 53.050 -0.107 0.000 0.978 146 N CB 1.797 40.111 38.487 -0.288 0.000 1.206 146 N HN 0.307 nan 8.380 nan 0.000 0.536 147 V N 1.911 121.687 119.914 -0.230 0.000 2.378 147 V HA 0.341 4.462 4.120 0.001 0.000 0.288 147 V C -1.046 174.922 176.094 -0.211 0.000 1.016 147 V CA -0.613 61.618 62.300 -0.114 0.000 0.840 147 V CB 0.026 31.820 31.823 -0.049 0.000 0.994 147 V HN 0.460 nan 8.190 nan 0.000 0.431 148 Y N 3.582 123.890 120.300 0.014 0.000 2.420 148 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 148 Y C 0.128 176.021 175.900 -0.012 0.000 1.094 148 Y CA -0.934 57.169 58.100 0.005 0.000 1.126 148 Y CB 1.699 40.158 38.460 -0.002 0.000 1.217 148 Y HN 0.545 nan 8.280 nan 0.000 0.462 149 L N 2.839 124.135 121.223 0.122 0.000 2.456 149 L HA 0.567 4.908 4.340 0.001 0.000 0.272 149 L C -0.266 176.600 176.870 -0.008 0.000 1.189 149 L CA 0.307 55.144 54.840 -0.006 0.000 0.846 149 L CB -0.093 41.915 42.059 -0.085 0.000 1.111 149 L HN 0.746 nan 8.230 nan 0.000 0.475 150 A N 5.552 128.329 122.820 -0.071 0.000 2.594 150 A HA 0.753 5.074 4.320 0.001 0.000 0.295 150 A C -1.123 176.449 177.584 -0.021 0.000 1.071 150 A CA -0.804 51.212 52.037 -0.036 0.000 0.685 150 A CB 1.218 20.176 19.000 -0.070 0.000 1.285 150 A HN 0.729 nan 8.150 nan 0.000 0.405 151 R N 1.048 121.578 120.500 0.050 0.000 2.561 151 R HA 0.437 4.778 4.340 0.001 0.000 0.297 151 R C -0.868 175.521 176.300 0.148 0.000 0.969 151 R CA -0.373 55.763 56.100 0.059 0.000 0.879 151 R CB 1.525 31.817 30.300 -0.013 0.000 1.178 151 R HN 0.858 nan 8.270 nan 0.000 0.445 152 E N 4.187 124.467 120.200 0.134 0.000 2.003 152 E HA 0.020 4.370 4.350 0.001 0.000 0.279 152 E C 0.147 176.689 176.600 -0.097 0.000 1.132 152 E CA -0.016 56.349 56.400 -0.059 0.000 0.888 152 E CB 0.693 30.310 29.700 -0.139 0.000 1.056 152 E HN 0.561 nan 8.360 nan 0.000 0.399 153 K N 2.693 123.014 120.400 -0.132 0.000 2.044 153 K HA -0.381 3.939 4.320 0.001 0.000 0.224 153 K C 2.396 178.953 176.600 -0.070 0.000 1.056 153 K CA 2.813 59.046 56.287 -0.090 0.000 0.962 153 K CB -0.494 31.942 32.500 -0.107 0.000 0.730 153 K HN 0.645 nan 8.250 nan 0.000 0.453 154 Q N 0.617 120.365 119.800 -0.088 0.000 2.096 154 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 154 Q C 2.099 178.083 176.000 -0.028 0.000 0.982 154 Q CA 2.399 58.171 55.803 -0.051 0.000 0.850 154 Q CB -0.794 27.919 28.738 -0.043 0.000 0.901 154 Q HN 0.407 nan 8.270 nan 0.000 0.422 155 S N -1.703 113.983 115.700 -0.023 0.000 2.503 155 S HA 0.304 4.775 4.470 0.001 0.000 0.215 155 S C 1.471 176.101 174.600 0.049 0.000 1.003 155 S CA 1.918 60.127 58.200 0.015 0.000 0.910 155 S CB -0.137 63.069 63.200 0.009 0.000 0.790 155 S HN 1.448 nan 8.310 nan 0.000 0.514 156 K N 0.006 120.424 120.400 0.030 0.000 3.274 156 K HA -0.231 4.090 4.320 0.001 0.000 0.300 156 K C -0.061 176.570 176.600 0.052 0.000 1.230 156 K CA 1.353 57.654 56.287 0.024 0.000 0.884 156 K CB -3.149 29.355 32.500 0.007 0.000 1.242 156 K HN 0.608 nan 8.250 nan 0.000 0.467 157 F N 0.798 120.709 119.950 -0.066 0.000 2.495 157 F HA 0.529 5.056 4.527 0.000 0.000 0.365 157 F C 0.707 176.476 175.800 -0.052 0.000 1.090 157 F CA -1.333 56.627 58.000 -0.066 0.000 1.235 157 F CB 0.587 39.522 39.000 -0.109 0.000 1.119 157 F HN 0.293 nan 8.300 nan 0.000 0.562 158 I N 7.588 127.758 120.570 -0.667 0.000 2.365 158 I HA 0.298 4.468 4.170 0.001 0.000 0.291 158 I C -0.407 175.445 176.117 -0.443 0.000 1.004 158 I CA -0.325 60.693 61.300 -0.471 0.000 1.311 158 I CB 0.789 38.535 38.000 -0.423 0.000 1.401 158 I HN 0.617 nan 8.210 nan 0.000 0.491 159 L N 4.620 125.750 121.223 -0.154 0.000 2.963 159 L HA 0.919 5.260 4.340 0.001 0.000 0.273 159 L C -0.742 176.167 176.870 0.066 0.000 1.078 159 L CA -1.012 53.884 54.840 0.093 0.000 0.970 159 L CB 1.026 43.264 42.059 0.299 0.000 1.564 159 L HN 0.439 nan 8.230 nan 0.000 0.381 160 A N 0.462 123.380 122.820 0.162 0.000 2.340 160 A HA 0.893 5.213 4.320 0.001 0.000 0.331 160 A C -1.365 176.251 177.584 0.053 0.000 1.140 160 A CA -0.447 51.662 52.037 0.120 0.000 0.801 160 A CB 1.341 20.447 19.000 0.178 0.000 1.234 160 A HN 0.776 nan 8.150 nan 0.000 0.469 161 L N 1.482 122.727 121.223 0.037 0.000 2.377 161 L HA 0.417 4.757 4.340 0.001 0.000 0.270 161 L C -0.124 176.801 176.870 0.093 0.000 0.991 161 L CA -0.199 54.645 54.840 0.007 0.000 0.851 161 L CB 1.248 43.242 42.059 -0.109 0.000 1.218 161 L HN 0.739 nan 8.230 nan 0.000 0.420 162 K N 3.458 123.901 120.400 0.072 0.000 2.312 162 K HA 0.478 4.799 4.320 0.001 0.000 0.287 162 K C -1.052 175.575 176.600 0.045 0.000 1.062 162 K CA -0.365 55.956 56.287 0.055 0.000 0.934 162 K CB 0.752 33.266 32.500 0.025 0.000 1.027 162 K HN 0.431 nan 8.250 nan 0.000 0.478 163 V N 6.688 126.629 119.914 0.044 0.000 2.350 163 V HA 0.319 4.440 4.120 0.001 0.000 0.276 163 V C -0.736 175.173 176.094 -0.309 0.000 1.028 163 V CA -0.799 61.440 62.300 -0.101 0.000 0.860 163 V CB 0.908 32.751 31.823 0.033 0.000 0.990 163 V HN 0.572 nan 8.190 nan 0.000 0.453 164 L N 6.004 126.956 121.223 -0.452 0.000 2.409 164 L HA 0.603 4.944 4.340 0.001 0.000 0.272 164 L C -0.303 176.303 176.870 -0.440 0.000 0.980 164 L CA 0.019 54.639 54.840 -0.366 0.000 0.826 164 L CB 1.400 43.347 42.059 -0.186 0.000 1.268 164 L HN 0.353 nan 8.230 nan 0.000 0.407 174 V N -0.746 119.135 119.914 -0.055 0.000 3.444 174 V HA 0.176 4.297 4.120 0.001 0.000 0.271 174 V C 2.447 178.491 176.094 -0.084 0.000 1.188 174 V CA 2.010 64.260 62.300 -0.084 0.000 1.168 174 V CB -1.021 30.765 31.823 -0.062 0.000 0.810 174 V HN 0.549 nan 8.190 nan 0.000 0.500 175 E N -0.048 120.109 120.200 -0.072 0.000 2.219 175 E HA -0.337 4.014 4.350 0.001 0.000 0.198 175 E C 1.982 178.531 176.600 -0.084 0.000 0.998 175 E CA 2.379 58.731 56.400 -0.079 0.000 0.818 175 E CB -1.290 28.366 29.700 -0.074 0.000 0.741 175 E HN 0.983 nan 8.360 nan 0.000 0.477 176 H N -2.057 116.963 119.070 -0.083 0.000 2.343 176 H HA 0.269 4.826 4.556 0.001 0.000 0.303 176 H C 2.537 177.813 175.328 -0.087 0.000 1.068 176 H CA 2.693 58.694 56.048 -0.078 0.000 1.359 176 H CB -0.949 28.768 29.762 -0.075 0.000 1.402 176 H HN 0.762 nan 8.280 nan 0.000 0.515 177 Q N 0.477 120.208 119.800 -0.115 0.000 2.439 177 Q HA 0.203 4.543 4.340 0.001 0.000 0.211 177 Q C 2.430 178.378 176.000 -0.087 0.000 0.978 177 Q CA 1.576 57.302 55.803 -0.128 0.000 0.897 177 Q CB -0.520 28.082 28.738 -0.225 0.000 0.956 177 Q HN 0.698 nan 8.270 nan 0.000 0.483 178 L N -0.022 121.150 121.223 -0.085 0.000 2.127 178 L HA 0.152 4.493 4.340 0.001 0.000 0.203 178 L C 2.784 179.597 176.870 -0.095 0.000 1.080 178 L CA 2.233 57.025 54.840 -0.081 0.000 0.768 178 L CB -0.888 41.114 42.059 -0.096 0.000 0.924 178 L HN 0.397 nan 8.230 nan 0.000 0.444 179 R N 0.259 120.701 120.500 -0.097 0.000 2.159 179 R HA -0.101 4.240 4.340 0.001 0.000 0.237 179 R C 2.297 178.570 176.300 -0.045 0.000 1.131 179 R CA 2.025 58.072 56.100 -0.088 0.000 0.982 179 R CB -1.966 28.296 30.300 -0.064 0.000 0.868 179 R HN 0.600 nan 8.270 nan 0.000 0.453 180 R N 0.790 121.271 120.500 -0.033 0.000 2.127 180 R HA 0.093 4.434 4.340 0.001 0.000 0.217 180 R C 2.044 178.343 176.300 -0.001 0.000 1.074 180 R CA 1.485 57.584 56.100 -0.001 0.000 0.991 180 R CB -0.775 29.525 30.300 -0.001 0.000 0.895 180 R HN 0.824 nan 8.270 nan 0.000 0.450 181 E N 0.387 120.579 120.200 -0.013 0.000 2.031 181 E HA -0.134 4.216 4.350 0.001 0.000 0.193 181 E C 1.956 178.537 176.600 -0.033 0.000 0.994 181 E CA 1.658 58.061 56.400 0.005 0.000 0.800 181 E CB -0.103 29.611 29.700 0.022 0.000 0.752 181 E HN 0.290 nan 8.360 nan 0.000 0.447 182 V N 1.217 121.100 119.914 -0.051 0.000 2.295 182 V HA -0.267 3.854 4.120 0.001 0.000 0.246 182 V C 2.775 178.868 176.094 -0.002 0.000 1.049 182 V CA 2.617 64.886 62.300 -0.052 0.000 1.024 182 V CB -1.285 30.447 31.823 -0.153 0.000 0.648 182 V HN 0.567 nan 8.190 nan 0.000 0.447 183 E N 0.061 120.277 120.200 0.027 0.000 2.031 183 E HA -0.223 4.128 4.350 0.001 0.000 0.193 183 E C 2.171 178.863 176.600 0.153 0.000 0.994 183 E CA 2.522 58.995 56.400 0.122 0.000 0.800 183 E CB -1.180 28.586 29.700 0.109 0.000 0.752 183 E HN 0.670 nan 8.360 nan 0.000 0.447 184 I N 0.650 121.242 120.570 0.037 0.000 2.113 184 I HA -0.213 3.957 4.170 0.001 0.000 0.238 184 I C 2.677 178.716 176.117 -0.131 0.000 1.070 184 I CA 2.727 63.999 61.300 -0.047 0.000 1.332 184 I CB -1.318 36.615 38.000 -0.112 0.000 1.044 184 I HN 0.545 nan 8.210 nan 0.000 0.402 185 Q N 0.651 120.291 119.800 -0.266 0.000 2.079 185 Q HA -0.214 4.126 4.340 0.001 0.000 0.200 185 Q C 2.647 178.527 176.000 -0.201 0.000 0.974 185 Q CA 2.281 57.833 55.803 -0.418 0.000 0.840 185 Q CB -0.098 28.365 28.738 -0.459 0.000 0.898 185 Q HN 0.942 nan 8.270 nan 0.000 0.430 186 S N -0.733 114.893 115.700 -0.123 0.000 2.387 186 S HA -0.230 4.241 4.470 0.001 0.000 0.230 186 S C 1.354 175.850 174.600 -0.173 0.000 1.035 186 S CA 1.703 59.820 58.200 -0.138 0.000 1.014 186 S CB -0.579 62.530 63.200 -0.151 0.000 0.836 186 S HN 0.547 nan 8.310 nan 0.000 0.466 187 H N 0.143 119.217 119.070 0.006 0.000 2.544 187 H HA 0.425 4.982 4.556 0.001 0.000 0.269 187 H C -0.102 175.265 175.328 0.066 0.000 0.970 187 H CA -0.058 56.017 56.048 0.045 0.000 1.219 187 H CB -0.051 29.744 29.762 0.056 0.000 1.421 187 H HN 0.240 nan 8.280 nan 0.000 0.555 188 L N 1.678 122.966 121.223 0.109 0.000 2.361 188 L HA 0.356 4.697 4.340 0.001 0.000 0.278 188 L C 0.735 177.633 176.870 0.046 0.000 1.113 188 L CA 0.432 55.349 54.840 0.129 0.000 0.849 188 L CB 0.533 42.591 42.059 -0.001 0.000 1.155 188 L HN 0.226 nan 8.230 nan 0.000 0.452 189 R N 3.550 124.087 120.500 0.062 0.000 2.412 189 R HA 0.558 4.899 4.340 0.001 0.000 0.304 189 R C -1.265 174.894 176.300 -0.235 0.000 1.066 189 R CA -0.665 55.412 56.100 -0.037 0.000 0.923 189 R CB 0.754 31.084 30.300 0.051 0.000 1.156 189 R HN 0.746 nan 8.270 nan 0.000 0.513 190 H N 3.462 122.327 119.070 -0.341 0.000 2.954 190 H HA 0.364 4.920 4.556 0.001 0.000 0.361 190 H C -2.379 172.848 175.328 -0.169 0.000 1.122 190 H CA -1.826 53.992 56.048 -0.384 0.000 1.217 190 H CB 3.044 32.414 29.762 -0.653 0.000 1.776 190 H HN 0.269 nan 8.280 nan 0.000 0.533 191 P HA -0.081 nan 4.420 nan 0.000 0.217 191 P C 0.082 177.413 177.300 0.050 0.000 1.148 191 P CA 1.452 64.471 63.100 -0.137 0.000 0.828 191 P CB 0.261 31.827 31.700 -0.224 0.000 0.783 192 N N -1.235 117.640 118.700 0.292 0.000 2.279 192 N HA 0.224 4.964 4.740 0.001 0.000 0.226 192 N C -0.188 175.404 175.510 0.137 0.000 1.126 192 N CA -0.160 53.014 53.050 0.208 0.000 0.846 192 N CB 0.219 38.832 38.487 0.211 0.000 1.050 192 N HN 0.137 nan 8.380 nan 0.000 0.502 193 I N 1.062 121.710 120.570 0.131 0.000 2.498 193 I HA 0.220 4.391 4.170 0.001 0.000 0.290 193 I C -0.734 175.427 176.117 0.074 0.000 1.032 193 I CA -1.113 60.254 61.300 0.110 0.000 1.073 193 I CB 2.137 40.196 38.000 0.098 0.000 1.251 193 I HN -0.089 nan 8.210 nan 0.000 0.426 194 L N 5.880 127.163 121.223 0.100 0.000 2.455 194 L HA 0.339 4.679 4.340 0.001 0.000 0.272 194 L C 0.732 177.583 176.870 -0.031 0.000 1.174 194 L CA 0.664 55.529 54.840 0.041 0.000 0.869 194 L CB 0.435 42.536 42.059 0.069 0.000 1.130 194 L HN 0.800 nan 8.230 nan 0.000 0.474 195 R N 4.615 125.038 120.500 -0.129 0.000 2.410 195 R HA 0.605 4.946 4.340 0.001 0.000 0.288 195 R C -1.033 175.022 176.300 -0.408 0.000 1.051 195 R CA -0.542 55.396 56.100 -0.270 0.000 1.021 195 R CB 0.664 30.760 30.300 -0.339 0.000 1.032 195 R HN 0.650 nan 8.270 nan 0.000 0.481 196 L N 2.845 123.881 121.223 -0.311 0.000 2.276 196 L HA 0.461 4.802 4.340 0.001 0.000 0.286 196 L C -0.244 176.532 176.870 -0.157 0.000 1.024 196 L CA -0.557 54.153 54.840 -0.216 0.000 0.826 196 L CB 1.344 43.356 42.059 -0.079 0.000 1.211 196 L HN 0.732 nan 8.230 nan 0.000 0.422 197 Y N 3.970 124.338 120.300 0.113 0.000 2.420 197 Y HA 0.532 5.082 4.550 0.000 0.000 0.292 197 Y C 1.516 177.549 175.900 0.222 0.000 1.119 197 Y CA 0.159 58.339 58.100 0.133 0.000 1.229 197 Y CB -0.118 38.401 38.460 0.098 0.000 1.026 197 Y HN 0.678 nan 8.280 nan 0.000 0.554 198 G N -1.667 107.366 108.800 0.388 0.000 2.317 198 G HA2 0.386 4.347 3.960 0.001 0.000 0.293 198 G HA3 0.386 4.347 3.960 0.001 0.000 0.293 198 G C -1.984 173.225 174.900 0.515 0.000 1.287 198 G CA -0.398 44.969 45.100 0.446 0.000 0.850 198 G HN 0.110 nan 8.290 nan 0.000 0.515 199 Y N -1.654 118.909 120.300 0.437 0.000 2.744 199 Y HA 0.891 5.440 4.550 -0.001 0.000 0.330 199 Y C -1.148 175.136 175.900 0.640 0.000 1.263 199 Y CA -1.777 56.578 58.100 0.426 0.000 1.065 199 Y CB 1.520 40.111 38.460 0.220 0.000 1.306 199 Y HN 1.845 nan 8.280 nan 0.000 0.459 200 F N -0.964 119.242 119.950 0.426 0.000 2.804 200 F HA 0.637 5.165 4.527 0.001 0.000 0.320 200 F C -1.632 174.429 175.800 0.436 0.000 1.135 200 F CA -0.915 57.261 58.000 0.292 0.000 0.947 200 F CB 0.462 39.593 39.000 0.218 0.000 1.260 200 F HN 1.069 nan 8.300 nan 0.000 0.447 201 H N -0.746 118.497 119.070 0.289 0.000 2.960 201 H HA 0.913 5.469 4.556 -0.001 0.000 0.338 201 H C -1.823 173.625 175.328 0.199 0.000 1.261 201 H CA -0.380 55.727 56.048 0.098 0.000 1.136 201 H CB 2.209 32.000 29.762 0.048 0.000 1.875 201 H HN 0.778 nan 8.280 nan 0.000 0.550 202 D N -0.665 119.916 120.400 0.300 0.000 2.798 202 D HA 0.326 4.967 4.640 0.001 0.000 0.308 202 D C 0.868 177.326 176.300 0.264 0.000 1.187 202 D CA -0.483 53.669 54.000 0.254 0.000 1.033 202 D CB 0.583 41.536 40.800 0.255 0.000 1.445 202 D HN 0.749 nan 8.370 nan 0.000 0.550 203 A N -0.826 122.106 122.820 0.187 0.000 2.131 203 A HA -0.039 4.281 4.320 0.001 0.000 0.220 203 A C 1.436 179.095 177.584 0.124 0.000 1.158 203 A CA 2.395 54.519 52.037 0.146 0.000 0.665 203 A CB -0.874 18.194 19.000 0.114 0.000 0.795 203 A HN 0.605 nan 8.150 nan 0.000 0.460 204 T N -0.880 113.754 114.554 0.132 0.000 3.499 204 T HA 0.178 4.528 4.350 0.001 0.000 0.227 204 T C 1.054 175.814 174.700 0.101 0.000 0.946 204 T CA 0.371 62.554 62.100 0.138 0.000 1.368 204 T CB -0.057 68.925 68.868 0.190 0.000 1.227 204 T HN 0.591 nan 8.240 nan 0.000 0.398 205 R N 0.904 121.395 120.500 -0.016 0.000 2.867 205 R HA 0.801 5.141 4.340 0.001 0.000 0.227 205 R C -1.241 174.792 176.300 -0.444 0.000 1.372 205 R CA -0.602 55.330 56.100 -0.280 0.000 1.083 205 R CB 0.130 30.050 30.300 -0.633 0.000 1.596 205 R HN 0.218 nan 8.270 nan 0.000 0.522 206 V N 0.570 120.111 119.914 -0.621 0.000 2.709 206 V HA 0.396 4.516 4.120 0.001 0.000 0.308 206 V C -1.468 174.191 176.094 -0.725 0.000 1.062 206 V CA -0.834 61.155 62.300 -0.519 0.000 0.901 206 V CB 1.628 33.313 31.823 -0.230 0.000 1.003 206 V HN 0.582 nan 8.190 nan 0.000 0.425 207 Y N 4.047 124.103 120.300 -0.407 0.000 2.352 207 Y HA 0.690 5.241 4.550 0.001 0.000 0.339 207 Y C -0.067 175.691 175.900 -0.237 0.000 0.992 207 Y CA -0.937 56.873 58.100 -0.484 0.000 1.100 207 Y CB 1.551 39.411 38.460 -0.999 0.000 1.192 207 Y HN 0.381 nan 8.280 nan 0.000 0.458 208 L N 5.245 126.497 121.223 0.048 0.000 2.298 208 L HA 0.491 4.832 4.340 0.001 0.000 0.284 208 L C -0.658 176.284 176.870 0.119 0.000 1.013 208 L CA -0.616 54.293 54.840 0.115 0.000 0.824 208 L CB 1.102 43.200 42.059 0.065 0.000 1.221 208 L HN 0.588 nan 8.230 nan 0.000 0.418 209 I N 5.060 125.742 120.570 0.187 0.000 2.347 209 I HA 0.198 4.368 4.170 0.001 0.000 0.294 209 I C -0.163 176.048 176.117 0.157 0.000 1.090 209 I CA 0.273 61.656 61.300 0.137 0.000 1.314 209 I CB 0.306 38.404 38.000 0.162 0.000 1.423 209 I HN 0.405 nan 8.210 nan 0.000 0.503 210 L N 5.671 126.967 121.223 0.122 0.000 2.319 210 L HA 0.424 4.764 4.340 0.001 0.000 0.267 210 L C 0.390 177.340 176.870 0.134 0.000 1.011 210 L CA -0.783 54.087 54.840 0.050 0.000 0.818 210 L CB 1.695 43.781 42.059 0.045 0.000 1.316 210 L HN 0.515 nan 8.230 nan 0.000 0.432 211 E N 1.131 121.318 120.200 -0.021 0.000 2.414 211 E HA -0.075 4.275 4.350 0.001 0.000 0.263 211 E C -1.490 175.223 176.600 0.188 0.000 1.000 211 E CA -0.210 56.292 56.400 0.171 0.000 0.914 211 E CB 0.614 30.326 29.700 0.020 0.000 0.948 211 E HN 0.418 nan 8.360 nan 0.000 0.444 212 Y N 3.485 123.846 120.300 0.101 0.000 2.336 212 Y HA 0.427 4.978 4.550 0.001 0.000 0.335 212 Y C -0.802 175.108 175.900 0.017 0.000 1.046 212 Y CA -0.762 57.358 58.100 0.033 0.000 1.198 212 Y CB 1.030 39.485 38.460 -0.008 0.000 1.182 212 Y HN 0.482 nan 8.280 nan 0.000 0.502 213 A N 8.946 131.408 122.820 -0.595 0.000 2.322 213 A HA 0.445 4.765 4.320 0.001 0.000 0.327 213 A C -2.104 174.969 177.584 -0.852 0.000 1.394 213 A CA -1.709 49.992 52.037 -0.559 0.000 0.921 213 A CB 0.310 19.163 19.000 -0.245 0.000 1.153 213 A HN 0.746 nan 8.150 nan 0.000 0.523 214 P HA -0.137 nan 4.420 nan 0.000 0.217 214 P C 0.744 177.918 177.300 -0.211 0.000 1.148 214 P CA 1.137 63.920 63.100 -0.528 0.000 0.828 214 P CB 0.179 31.755 31.700 -0.207 0.000 0.783 215 L N -2.709 118.406 121.223 -0.180 0.000 2.700 215 L HA 0.339 4.679 4.340 0.001 0.000 0.234 215 L C 1.270 178.099 176.870 -0.068 0.000 1.156 215 L CA -0.048 54.740 54.840 -0.088 0.000 0.946 215 L CB -0.849 41.170 42.059 -0.067 0.000 1.216 215 L HN 0.093 nan 8.230 nan 0.000 0.493 216 G N 1.227 109.972 108.800 -0.090 0.000 2.598 216 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 216 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 216 G C 0.113 174.990 174.900 -0.038 0.000 1.302 216 G CA -0.075 44.998 45.100 -0.046 0.000 0.903 216 G HN 0.332 nan 8.290 nan 0.000 0.575 217 T N -2.338 112.219 114.554 0.004 0.000 2.913 217 T HA 0.572 4.923 4.350 0.001 0.000 0.287 217 T C 1.534 176.257 174.700 0.038 0.000 1.008 217 T CA 0.278 62.391 62.100 0.021 0.000 1.067 217 T CB 1.704 70.613 68.868 0.068 0.000 0.996 217 T HN 1.293 nan 8.240 nan 0.000 0.513 218 V N 1.675 121.592 119.914 0.006 0.000 2.626 218 V HA -0.085 4.036 4.120 0.001 0.000 0.252 218 V C 2.028 178.212 176.094 0.151 0.000 1.067 218 V CA 1.588 63.894 62.300 0.009 0.000 1.081 218 V CB -1.483 30.275 31.823 -0.109 0.000 0.686 218 V HN 0.941 nan 8.190 nan 0.000 0.468 219 Y N 2.099 122.421 120.300 0.036 0.000 2.128 219 Y HA -0.343 4.209 4.550 0.002 0.000 0.284 219 Y C 2.665 178.591 175.900 0.044 0.000 1.154 219 Y CA 3.014 61.141 58.100 0.044 0.000 1.149 219 Y CB -0.407 38.062 38.460 0.014 0.000 0.976 219 Y HN 0.176 nan 8.280 nan 0.000 0.505 220 R N 0.481 121.102 120.500 0.201 0.000 2.075 220 R HA -0.114 4.226 4.340 0.001 0.000 0.232 220 R C 2.083 178.409 176.300 0.044 0.000 1.126 220 R CA 1.745 57.909 56.100 0.106 0.000 0.963 220 R CB -1.499 28.881 30.300 0.134 0.000 0.858 220 R HN 0.519 nan 8.270 nan 0.000 0.435 221 E N -0.080 120.177 120.200 0.095 0.000 2.204 221 E HA -0.080 4.270 4.350 0.001 0.000 0.195 221 E C 1.793 178.530 176.600 0.229 0.000 0.990 221 E CA 1.031 57.523 56.400 0.154 0.000 0.821 221 E CB -0.111 29.686 29.700 0.163 0.000 0.750 221 E HN 0.423 nan 8.360 nan 0.000 0.477 222 L N 0.255 121.532 121.223 0.090 0.000 2.127 222 L HA -0.011 4.330 4.340 0.001 0.000 0.203 222 L C 1.894 178.644 176.870 -0.200 0.000 1.080 222 L CA 1.599 56.327 54.840 -0.186 0.000 0.768 222 L CB -0.360 41.522 42.059 -0.295 0.000 0.924 222 L HN 0.108 nan 8.230 nan 0.000 0.444 223 Q N -0.500 119.168 119.800 -0.221 0.000 2.167 223 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 223 Q C 2.031 177.980 176.000 -0.085 0.000 0.970 223 Q CA 1.706 57.395 55.803 -0.189 0.000 0.855 223 Q CB -0.136 28.470 28.738 -0.219 0.000 0.911 223 Q HN 0.493 nan 8.270 nan 0.000 0.438 224 K N 0.628 121.006 120.400 -0.037 0.000 2.228 224 K HA -0.074 4.247 4.320 0.001 0.000 0.202 224 K C 1.461 178.067 176.600 0.010 0.000 1.051 224 K CA 0.797 57.084 56.287 -0.001 0.000 0.960 224 K CB 0.257 32.771 32.500 0.023 0.000 0.743 224 K HN 0.182 nan 8.250 nan 0.000 0.458 225 L N 0.042 121.282 121.223 0.028 0.000 2.731 225 L HA 0.144 4.485 4.340 0.001 0.000 0.240 225 L C 0.807 177.663 176.870 -0.025 0.000 1.120 225 L CA -0.023 54.846 54.840 0.047 0.000 0.913 225 L CB 0.439 42.615 42.059 0.195 0.000 1.213 225 L HN 0.180 nan 8.230 nan 0.000 0.515 226 S N 0.068 115.717 115.700 -0.085 0.000 2.557 226 S HA -0.281 4.190 4.470 0.001 0.000 0.240 226 S C 0.379 174.867 174.600 -0.187 0.000 1.210 226 S CA 2.227 60.355 58.200 -0.120 0.000 2.526 226 S CB -0.589 62.560 63.200 -0.085 0.000 1.373 226 S HN 0.583 nan 8.310 nan 0.000 0.497 227 K N 0.539 120.844 120.400 -0.159 0.000 2.444 227 K HA 0.767 5.088 4.320 0.001 0.000 0.252 227 K C -1.229 175.346 176.600 -0.042 0.000 0.993 227 K CA -0.904 55.270 56.287 -0.189 0.000 0.847 227 K CB 1.038 33.478 32.500 -0.100 0.000 1.340 227 K HN 0.135 nan 8.250 nan 0.000 0.446 228 F N 1.253 121.222 119.950 0.030 0.000 2.470 228 F HA 0.243 4.770 4.527 0.001 0.000 0.329 228 F C 0.332 176.148 175.800 0.027 0.000 1.072 228 F CA -1.516 56.486 58.000 0.003 0.000 0.989 228 F CB 0.935 39.925 39.000 -0.016 0.000 1.193 228 F HN 0.660 nan 8.300 nan 0.000 0.481 229 D N -0.286 120.231 120.400 0.195 0.000 2.383 229 D HA 0.114 4.755 4.640 0.001 0.000 0.248 229 D C 0.612 176.993 176.300 0.135 0.000 1.170 229 D CA -0.348 53.721 54.000 0.114 0.000 0.977 229 D CB 0.481 41.298 40.800 0.028 0.000 1.120 229 D HN 0.608 nan 8.370 nan 0.000 0.481 230 E N -0.335 119.947 120.200 0.138 0.000 2.160 230 E HA -0.246 4.104 4.350 0.001 0.000 0.195 230 E C 1.705 178.241 176.600 -0.106 0.000 0.991 230 E CA 1.190 57.677 56.400 0.146 0.000 0.810 230 E CB -0.088 29.705 29.700 0.154 0.000 0.742 230 E HN 0.453 nan 8.360 nan 0.000 0.466 231 Q N 0.635 120.358 119.800 -0.128 0.000 2.020 231 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 231 Q C 2.126 177.990 176.000 -0.225 0.000 0.982 231 Q CA 1.368 57.054 55.803 -0.195 0.000 0.838 231 Q CB -0.256 28.386 28.738 -0.160 0.000 0.899 231 Q HN 0.131 nan 8.270 nan 0.000 0.423 232 R N -0.301 120.059 120.500 -0.233 0.000 2.073 232 R HA -0.120 4.221 4.340 0.001 0.000 0.234 232 R C 1.993 178.048 176.300 -0.407 0.000 1.134 232 R CA 1.810 57.646 56.100 -0.439 0.000 0.952 232 R CB -0.279 29.721 30.300 -0.500 0.000 0.850 232 R HN 0.295 nan 8.270 nan 0.000 0.433 233 T N 0.701 115.235 114.554 -0.034 0.000 2.674 233 T HA -0.143 4.208 4.350 0.001 0.000 0.265 233 T C 1.832 176.689 174.700 0.261 0.000 1.039 233 T CA 1.496 63.775 62.100 0.298 0.000 1.150 233 T CB -0.370 68.825 68.868 0.546 0.000 0.864 233 T HN 0.451 nan 8.240 nan 0.000 0.427 234 A N 1.223 124.082 122.820 0.065 0.000 1.978 234 A HA -0.144 4.176 4.320 0.001 0.000 0.220 234 A C 2.522 180.099 177.584 -0.011 0.000 1.170 234 A CA 2.105 54.119 52.037 -0.039 0.000 0.636 234 A CB -1.198 17.534 19.000 -0.447 0.000 0.810 234 A HN 0.507 nan 8.150 nan 0.000 0.448 235 T N -1.132 113.356 114.554 -0.109 0.000 2.701 235 T HA -0.122 4.229 4.350 0.001 0.000 0.263 235 T C 1.768 176.478 174.700 0.016 0.000 1.040 235 T CA 1.606 63.633 62.100 -0.121 0.000 1.147 235 T CB -0.473 68.225 68.868 -0.283 0.000 0.865 235 T HN 0.483 nan 8.240 nan 0.000 0.426 236 Y N 1.479 121.798 120.300 0.032 0.000 2.114 236 Y HA -0.105 4.446 4.550 0.001 0.000 0.282 236 Y C 2.475 178.478 175.900 0.171 0.000 1.165 236 Y CA -0.147 58.010 58.100 0.094 0.000 1.148 236 Y CB -0.985 37.547 38.460 0.120 0.000 0.972 236 Y HN 0.139 nan 8.280 nan 0.000 0.504 237 I N -0.440 120.361 120.570 0.384 0.000 2.151 237 I HA -0.328 3.843 4.170 0.001 0.000 0.243 237 I C 2.181 178.406 176.117 0.179 0.000 1.080 237 I CA 1.905 63.368 61.300 0.271 0.000 1.339 237 I CB -1.699 36.466 38.000 0.275 0.000 1.039 237 I HN 0.231 nan 8.210 nan 0.000 0.409 238 T N 0.743 115.386 114.554 0.149 0.000 2.614 238 T HA -0.191 4.159 4.350 0.001 0.000 0.263 238 T C 1.788 176.554 174.700 0.110 0.000 1.055 238 T CA 1.590 63.755 62.100 0.109 0.000 1.162 238 T CB -0.340 68.570 68.868 0.070 0.000 0.863 238 T HN 0.407 nan 8.240 nan 0.000 0.414 239 E N 0.639 120.913 120.200 0.122 0.000 2.097 239 E HA -0.161 4.189 4.350 0.001 0.000 0.196 239 E C 2.132 178.794 176.600 0.104 0.000 1.000 239 E CA 0.944 57.419 56.400 0.126 0.000 0.804 239 E CB -0.283 29.506 29.700 0.148 0.000 0.740 239 E HN 0.172 nan 8.360 nan 0.000 0.454 240 L N 0.880 122.169 121.223 0.110 0.000 2.027 240 L HA -0.067 4.274 4.340 0.001 0.000 0.206 240 L C 2.229 179.112 176.870 0.022 0.000 1.074 240 L CA 1.996 56.870 54.840 0.057 0.000 0.745 240 L CB -0.907 41.203 42.059 0.085 0.000 0.898 240 L HN 0.057 nan 8.230 nan 0.000 0.433 241 A N -0.285 122.570 122.820 0.058 0.000 1.865 241 A HA -0.301 4.019 4.320 0.001 0.000 0.217 241 A C 2.105 179.706 177.584 0.028 0.000 1.191 241 A CA 2.313 54.381 52.037 0.051 0.000 0.623 241 A CB -1.125 17.925 19.000 0.084 0.000 0.826 241 A HN 0.692 nan 8.150 nan 0.000 0.444 242 N N 0.048 118.777 118.700 0.048 0.000 2.061 242 N HA -0.145 4.596 4.740 0.001 0.000 0.193 242 N C 1.944 177.387 175.510 -0.112 0.000 1.030 242 N CA 1.213 54.295 53.050 0.053 0.000 0.856 242 N CB -0.292 38.282 38.487 0.144 0.000 1.023 242 N HN 0.519 nan 8.380 nan 0.000 0.424 243 A N 0.977 123.655 122.820 -0.237 0.000 1.972 243 A HA -0.068 4.252 4.320 0.001 0.000 0.219 243 A C 2.124 179.560 177.584 -0.247 0.000 1.169 243 A CA 1.007 52.736 52.037 -0.512 0.000 0.635 243 A CB -0.511 18.326 19.000 -0.272 0.000 0.810 243 A HN 0.193 nan 8.150 nan 0.000 0.446 244 L N -1.207 119.916 121.223 -0.166 0.000 2.131 244 L HA -0.091 4.250 4.340 0.001 0.000 0.206 244 L C 2.891 179.579 176.870 -0.303 0.000 1.087 244 L CA 1.196 55.882 54.840 -0.256 0.000 0.767 244 L CB -0.394 41.538 42.059 -0.212 0.000 0.917 244 L HN 0.498 nan 8.230 nan 0.000 0.441 245 S N -0.488 115.162 115.700 -0.083 0.000 2.353 245 S HA -0.301 4.170 4.470 0.001 0.000 0.222 245 S C 2.078 176.714 174.600 0.060 0.000 1.035 245 S CA 1.641 59.864 58.200 0.039 0.000 1.025 245 S CB -0.411 62.841 63.200 0.087 0.000 0.902 245 S HN 0.458 nan 8.310 nan 0.000 0.440 246 Y N 1.595 121.853 120.300 -0.071 0.000 2.053 246 Y HA -0.247 4.304 4.550 0.001 0.000 0.277 246 Y C 2.743 178.630 175.900 -0.021 0.000 1.159 246 Y CA 1.798 59.883 58.100 -0.024 0.000 1.125 246 Y CB -1.156 37.264 38.460 -0.066 0.000 0.969 246 Y HN 0.414 nan 8.280 nan 0.000 0.492 247 C N 0.211 119.618 119.300 0.178 0.000 2.391 247 C HA -0.279 4.182 4.460 0.001 0.000 0.276 247 C C 2.519 177.535 174.990 0.043 0.000 1.217 247 C CA 1.950 61.030 59.018 0.104 0.000 1.766 247 C CB -1.749 26.015 27.740 0.040 0.000 2.046 247 C HN 0.688 nan 8.230 nan 0.000 0.475 248 H N 0.282 119.389 119.070 0.060 0.000 2.462 248 H HA -0.088 4.469 4.556 0.001 0.000 0.292 248 H C 2.458 177.793 175.328 0.012 0.000 1.049 248 H CA 1.242 57.319 56.048 0.048 0.000 1.334 248 H CB 0.025 29.823 29.762 0.060 0.000 1.404 248 H HN 0.628 nan 8.280 nan 0.000 0.544 249 S N 1.087 116.826 115.700 0.064 0.000 2.356 249 S HA -0.204 4.267 4.470 0.001 0.000 0.223 249 S C 2.221 176.805 174.600 -0.027 0.000 1.032 249 S CA 1.428 59.620 58.200 -0.013 0.000 1.005 249 S CB -0.481 62.656 63.200 -0.105 0.000 0.867 249 S HN 0.490 nan 8.310 nan 0.000 0.449 250 K N 0.563 120.911 120.400 -0.087 0.000 2.589 250 K HA 0.419 4.739 4.320 0.001 0.000 0.192 250 K C 1.428 178.120 176.600 0.153 0.000 1.029 250 K CA 1.421 57.706 56.287 -0.005 0.000 1.031 250 K CB -2.014 30.446 32.500 -0.067 0.000 0.821 250 K HN 1.445 nan 8.250 nan 0.000 0.502 251 R N -1.588 118.997 120.500 0.140 0.000 3.531 251 R HA -0.088 4.252 4.340 0.001 0.000 0.280 251 R C 0.165 176.615 176.300 0.249 0.000 1.130 251 R CA 1.118 57.342 56.100 0.207 0.000 0.757 251 R CB -3.166 27.254 30.300 0.200 0.000 1.218 251 R HN 0.906 nan 8.270 nan 0.000 0.454 252 V N -0.112 119.886 119.914 0.140 0.000 2.513 252 V HA 0.877 4.997 4.120 0.001 0.000 0.299 252 V C 0.764 176.999 176.094 0.235 0.000 1.035 252 V CA -0.678 61.659 62.300 0.062 0.000 0.889 252 V CB 1.992 33.765 31.823 -0.083 0.000 0.988 252 V HN 0.874 nan 8.190 nan 0.000 0.440 253 I N -0.207 120.497 120.570 0.224 0.000 2.498 253 I HA 0.531 4.702 4.170 0.001 0.000 0.290 253 I C 0.824 177.072 176.117 0.218 0.000 1.032 253 I CA -0.626 60.842 61.300 0.279 0.000 1.073 253 I CB 1.991 40.146 38.000 0.258 0.000 1.251 253 I HN 0.622 nan 8.210 nan 0.000 0.426 254 H N 6.262 125.397 119.070 0.109 0.000 2.294 254 H HA 0.081 4.637 4.556 0.001 0.000 0.306 254 H C 0.713 176.053 175.328 0.020 0.000 1.065 254 H CA 2.143 58.187 56.048 -0.007 0.000 1.343 254 H CB 0.419 30.083 29.762 -0.164 0.000 1.396 254 H HN 0.803 nan 8.280 nan 0.000 0.506 255 R N -0.408 120.215 120.500 0.204 0.000 3.994 255 R HA -0.181 4.160 4.340 0.001 0.000 0.403 255 R C -0.367 176.002 176.300 0.116 0.000 1.126 255 R CA 1.101 57.270 56.100 0.115 0.000 1.143 255 R CB -1.557 28.789 30.300 0.077 0.000 1.695 255 R HN 0.311 nan 8.270 nan 0.000 0.555 256 D N 0.270 120.821 120.400 0.252 0.000 2.712 256 D HA 0.239 4.879 4.640 0.001 0.000 0.300 256 D C -0.331 175.963 176.300 -0.009 0.000 1.521 256 D CA -0.297 53.769 54.000 0.110 0.000 0.790 256 D CB 0.381 41.219 40.800 0.063 0.000 1.155 256 D HN 0.211 nan 8.370 nan 0.000 0.456 257 I N 2.501 122.997 120.570 -0.125 0.000 2.483 257 I HA 0.090 4.260 4.170 0.001 0.000 0.291 257 I C 0.379 176.218 176.117 -0.464 0.000 1.112 257 I CA 0.444 61.524 61.300 -0.367 0.000 1.350 257 I CB -0.002 37.822 38.000 -0.294 0.000 1.419 257 I HN -0.017 nan 8.210 nan 0.000 0.523 258 K N 5.757 125.820 120.400 -0.562 0.000 2.533 258 K HA 0.546 4.867 4.320 0.001 0.000 0.272 258 K C -2.748 173.633 176.600 -0.365 0.000 0.985 258 K CA -1.644 54.139 56.287 -0.841 0.000 0.876 258 K CB 1.313 32.964 32.500 -1.414 0.000 1.452 258 K HN -0.152 nan 8.250 nan 0.000 0.439 259 P HA -0.220 nan 4.420 nan 0.000 0.216 259 P C 0.351 177.684 177.300 0.056 0.000 1.154 259 P CA 1.534 64.688 63.100 0.090 0.000 0.865 259 P CB 0.108 31.975 31.700 0.277 0.000 0.789 260 E N -1.093 119.096 120.200 -0.019 0.000 2.267 260 E HA -0.143 4.208 4.350 0.001 0.000 0.197 260 E C 1.019 177.544 176.600 -0.124 0.000 0.998 260 E CA 0.924 57.238 56.400 -0.144 0.000 0.830 260 E CB -0.642 28.891 29.700 -0.278 0.000 0.751 260 E HN 0.291 nan 8.360 nan 0.000 0.491 261 N N -0.229 118.385 118.700 -0.143 0.000 2.235 261 N HA 0.128 4.869 4.740 0.001 0.000 0.209 261 N C -0.668 174.761 175.510 -0.135 0.000 1.122 261 N CA 0.179 53.149 53.050 -0.133 0.000 0.845 261 N CB 0.544 38.937 38.487 -0.157 0.000 1.004 261 N HN 0.092 nan 8.380 nan 0.000 0.499 262 L N 0.970 122.130 121.223 -0.105 0.000 2.322 262 L HA 0.517 4.858 4.340 0.001 0.000 0.281 262 L C -0.207 176.614 176.870 -0.082 0.000 1.014 262 L CA -0.544 54.235 54.840 -0.102 0.000 0.815 262 L CB 1.729 43.729 42.059 -0.098 0.000 1.247 262 L HN -0.202 nan 8.230 nan 0.000 0.421 263 L N 3.479 124.652 121.223 -0.082 0.000 2.271 263 L HA 0.655 4.996 4.340 0.001 0.000 0.265 263 L C -0.823 175.991 176.870 -0.094 0.000 1.013 263 L CA -0.835 53.957 54.840 -0.079 0.000 0.820 263 L CB 2.285 44.305 42.059 -0.064 0.000 1.352 263 L HN 0.415 nan 8.230 nan 0.000 0.443 264 L N 0.253 121.419 121.223 -0.095 0.000 2.381 264 L HA 0.563 4.904 4.340 0.001 0.000 0.274 264 L C 0.343 177.155 176.870 -0.097 0.000 0.988 264 L CA -0.558 54.234 54.840 -0.080 0.000 0.824 264 L CB 1.713 43.733 42.059 -0.066 0.000 1.263 264 L HN 0.645 nan 8.230 nan 0.000 0.410 265 G N 0.483 109.243 108.800 -0.067 0.000 2.588 265 G HA2 0.205 4.166 3.960 0.001 0.000 0.278 265 G HA3 0.205 4.166 3.960 0.001 0.000 0.278 265 G C 1.060 175.917 174.900 -0.073 0.000 1.307 265 G CA 0.261 45.315 45.100 -0.077 0.000 1.016 265 G HN 0.735 nan 8.290 nan 0.000 0.503 266 S N -0.832 114.833 115.700 -0.059 0.000 2.383 266 S HA -0.090 4.381 4.470 0.001 0.000 0.229 266 S C 2.195 176.776 174.600 -0.031 0.000 1.030 266 S CA 1.617 59.792 58.200 -0.041 0.000 1.002 266 S CB -0.396 62.794 63.200 -0.018 0.000 0.829 266 S HN 1.090 nan 8.310 nan 0.000 0.467 267 A N 0.584 123.389 122.820 -0.025 0.000 2.278 267 A HA 0.574 4.895 4.320 0.001 0.000 0.212 267 A C 1.652 179.220 177.584 -0.027 0.000 1.213 267 A CA 0.469 52.492 52.037 -0.025 0.000 0.840 267 A CB -1.195 17.794 19.000 -0.019 0.000 0.866 267 A HN 1.598 nan 8.150 nan 0.000 0.489 268 G N 0.310 109.095 108.800 -0.025 0.000 2.143 268 G HA2 -0.258 3.702 3.960 0.001 0.000 0.248 268 G HA3 -0.258 3.702 3.960 0.001 0.000 0.248 268 G C -0.041 174.881 174.900 0.037 0.000 0.991 268 G CA 0.279 45.373 45.100 -0.011 0.000 0.689 268 G HN 0.942 nan 8.290 nan 0.000 0.522 269 E N 0.386 120.602 120.200 0.026 0.000 2.343 269 E HA 0.453 4.803 4.350 0.001 0.000 0.269 269 E C 0.292 176.929 176.600 0.062 0.000 1.047 269 E CA -0.912 55.525 56.400 0.061 0.000 0.874 269 E CB 1.683 31.403 29.700 0.034 0.000 1.033 269 E HN 0.490 nan 8.360 nan 0.000 0.409 270 L N 2.090 123.374 121.223 0.101 0.000 2.380 270 L HA 0.219 4.560 4.340 0.001 0.000 0.273 270 L C -0.307 176.571 176.870 0.014 0.000 1.138 270 L CA -0.003 54.847 54.840 0.016 0.000 0.832 270 L CB 0.298 42.378 42.059 0.035 0.000 1.124 270 L HN 0.512 nan 8.230 nan 0.000 0.454 271 K N 6.613 127.001 120.400 -0.020 0.000 2.507 271 K HA 0.450 4.770 4.320 0.001 0.000 0.252 271 K C -1.146 175.450 176.600 -0.006 0.000 0.943 271 K CA -0.538 55.752 56.287 0.006 0.000 0.808 271 K CB 1.984 34.486 32.500 0.004 0.000 1.142 271 K HN 0.511 nan 8.250 nan 0.000 0.426 272 I N 2.714 123.294 120.570 0.016 0.000 2.496 272 I HA 0.295 4.465 4.170 0.001 0.000 0.285 272 I C 0.382 176.573 176.117 0.124 0.000 1.080 272 I CA -0.011 61.274 61.300 -0.025 0.000 1.404 272 I CB 1.117 39.066 38.000 -0.085 0.000 1.403 272 I HN 0.674 nan 8.210 nan 0.000 0.539 273 A N 4.583 127.436 122.820 0.056 0.000 2.486 273 A HA 0.689 5.009 4.320 0.001 0.000 0.277 273 A C -0.526 177.135 177.584 0.129 0.000 1.282 273 A CA -0.747 51.415 52.037 0.208 0.000 0.784 273 A CB 0.824 19.895 19.000 0.118 0.000 1.350 273 A HN 0.712 nan 8.150 nan 0.000 0.454 274 N N -1.122 117.709 118.700 0.220 0.000 2.482 274 N HA -0.136 4.605 4.740 0.001 0.000 0.288 274 N C -0.930 174.579 175.510 -0.003 0.000 1.319 274 N CA 0.850 53.983 53.050 0.138 0.000 0.671 274 N CB -1.172 37.349 38.487 0.056 0.000 0.911 274 N HN 0.528 nan 8.380 nan 0.000 0.531 275 F N -0.647 119.279 119.950 -0.040 0.000 2.750 275 F HA 0.368 4.895 4.527 0.000 0.000 0.297 275 F C 2.004 177.745 175.800 -0.098 0.000 1.138 275 F CA -0.217 57.666 58.000 -0.194 0.000 1.346 275 F CB 0.292 39.214 39.000 -0.129 0.000 0.965 275 F HN 0.462 nan 8.300 nan 0.000 0.514 276 G N -0.752 108.117 108.800 0.115 0.000 2.448 276 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 276 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 276 G C 0.675 175.628 174.900 0.088 0.000 1.127 276 G CA 0.330 45.499 45.100 0.115 0.000 0.766 276 G HN 0.447 nan 8.290 nan 0.000 0.552 277 W N 1.022 122.266 121.300 -0.092 0.000 2.817 277 W HA 0.624 5.284 4.660 -0.000 0.000 0.433 277 W C 0.623 177.080 176.519 -0.104 0.000 0.838 277 W CA -0.972 56.327 57.345 -0.077 0.000 2.356 277 W CB 0.284 29.705 29.460 -0.066 0.000 1.216 277 W HN 0.027 nan 8.180 nan 0.000 0.793 278 S N 0.852 116.574 115.700 0.036 0.000 2.462 278 S HA 0.660 5.130 4.470 0.001 0.000 0.294 278 S C -0.747 173.889 174.600 0.060 0.000 1.144 278 S CA -0.499 57.720 58.200 0.032 0.000 1.088 278 S CB 0.988 64.243 63.200 0.091 0.000 1.009 278 S HN -0.068 nan 8.310 nan 0.000 0.484 279 V N 4.563 124.532 119.914 0.093 0.000 2.919 279 V HA 0.488 4.608 4.120 0.001 0.000 0.316 279 V C 0.299 176.478 176.094 0.142 0.000 1.077 279 V CA -0.422 61.941 62.300 0.105 0.000 0.977 279 V CB 2.085 33.977 31.823 0.116 0.000 1.039 279 V HN 1.142 nan 8.190 nan 0.000 0.441 280 H N 2.246 121.354 119.070 0.063 0.000 2.592 280 H HA 0.597 5.153 4.556 0.001 0.000 0.265 280 H C 0.710 176.067 175.328 0.049 0.000 0.955 280 H CA 0.504 56.588 56.048 0.060 0.000 1.175 280 H CB 0.653 30.436 29.762 0.035 0.000 1.433 280 H HN 0.765 nan 8.280 nan 0.000 0.537 281 A N 0.799 123.724 122.820 0.176 0.000 2.261 281 A HA 0.517 4.838 4.320 0.001 0.000 0.323 281 A C -2.162 175.461 177.584 0.065 0.000 1.107 281 A CA -1.426 50.662 52.037 0.084 0.000 0.883 281 A CB 0.477 19.493 19.000 0.027 0.000 1.251 281 A HN 0.144 nan 8.150 nan 0.000 0.502 293 L N 2.036 123.213 121.223 -0.077 0.000 2.446 293 L HA 0.178 4.519 4.340 0.001 0.000 0.219 293 L C 2.078 178.881 176.870 -0.111 0.000 1.116 293 L CA 0.206 54.958 54.840 -0.146 0.000 0.844 293 L CB -0.173 41.694 42.059 -0.321 0.000 0.970 293 L HN 0.664 nan 8.230 nan 0.000 0.457 294 D N 0.631 120.955 120.400 -0.126 0.000 2.244 294 D HA -0.243 4.397 4.640 0.001 0.000 0.197 294 D C 1.211 177.307 176.300 -0.340 0.000 1.006 294 D CA 1.947 55.779 54.000 -0.280 0.000 0.888 294 D CB -0.030 40.473 40.800 -0.496 0.000 0.912 294 D HN 0.444 nan 8.370 nan 0.000 0.452 295 Y N -0.738 119.582 120.300 0.032 0.000 2.531 295 Y HA 0.306 4.856 4.550 0.001 0.000 0.249 295 Y C 0.601 176.574 175.900 0.122 0.000 1.168 295 Y CA -0.354 57.792 58.100 0.076 0.000 1.226 295 Y CB 0.466 38.925 38.460 -0.002 0.000 1.177 295 Y HN -0.212 nan 8.280 nan 0.000 0.527 296 L N 2.906 124.201 121.223 0.120 0.000 2.292 296 L HA 0.403 4.744 4.340 0.001 0.000 0.284 296 L C -2.406 174.263 176.870 -0.335 0.000 1.065 296 L CA -2.111 52.688 54.840 -0.068 0.000 0.806 296 L CB 1.124 43.096 42.059 -0.146 0.000 1.175 296 L HN -0.160 nan 8.230 nan 0.000 0.431 297 P HA 0.148 nan 4.420 nan 0.000 0.272 297 P C -2.128 174.522 177.300 -1.083 0.000 1.240 297 P CA -1.270 60.859 63.100 -1.619 0.000 0.791 297 P CB 0.138 31.187 31.700 -1.084 0.000 0.978 298 P HA -0.218 nan 4.420 nan 0.000 0.216 298 P C 1.377 178.327 177.300 -0.585 0.000 1.153 298 P CA 1.597 64.176 63.100 -0.868 0.000 0.858 298 P CB -0.340 30.677 31.700 -1.139 0.000 0.789 299 E N -0.600 119.276 120.200 -0.540 0.000 2.265 299 E HA -0.154 4.196 4.350 0.001 0.000 0.196 299 E C 1.708 178.220 176.600 -0.147 0.000 0.996 299 E CA 1.211 57.445 56.400 -0.277 0.000 0.832 299 E CB -0.893 28.687 29.700 -0.200 0.000 0.756 299 E HN 0.318 nan 8.360 nan 0.000 0.491 300 M N 0.917 120.385 119.600 -0.220 0.000 2.276 300 M HA 0.093 4.574 4.480 0.001 0.000 0.262 300 M C 2.697 178.957 176.300 -0.067 0.000 1.098 300 M CA 0.927 56.157 55.300 -0.116 0.000 1.167 300 M CB -0.344 32.117 32.600 -0.232 0.000 1.337 300 M HN 0.102 nan 8.290 nan 0.000 0.446 301 I N -1.222 119.252 120.570 -0.160 0.000 2.700 301 I HA -0.160 4.010 4.170 0.001 0.000 0.261 301 I C 0.581 176.739 176.117 0.069 0.000 1.219 301 I CA 1.516 62.777 61.300 -0.066 0.000 1.463 301 I CB -0.473 37.337 38.000 -0.317 0.000 1.092 301 I HN 0.297 nan 8.210 nan 0.000 0.452 302 E N 1.054 121.243 120.200 -0.019 0.000 2.496 302 E HA 0.265 4.615 4.350 0.001 0.000 0.200 302 E C 1.433 178.064 176.600 0.052 0.000 1.016 302 E CA 0.330 56.764 56.400 0.056 0.000 0.962 302 E CB 0.674 30.376 29.700 0.004 0.000 1.071 302 E HN 0.669 nan 8.360 nan 0.000 0.457 303 G N 2.175 111.013 108.800 0.064 0.000 2.412 303 G HA2 -0.402 3.558 3.960 0.001 0.000 0.252 303 G HA3 -0.402 3.558 3.960 0.001 0.000 0.252 303 G C 0.607 175.542 174.900 0.058 0.000 1.038 303 G CA 0.313 45.456 45.100 0.071 0.000 0.628 303 G HN 0.291 nan 8.290 nan 0.000 0.531 304 R N 0.436 120.955 120.500 0.033 0.000 2.740 304 R HA 0.407 4.748 4.340 0.001 0.000 0.263 304 R C 1.316 177.624 176.300 0.013 0.000 0.997 304 R CA 0.779 56.886 56.100 0.012 0.000 1.108 304 R CB -0.042 30.253 30.300 -0.009 0.000 0.969 304 R HN 0.785 nan 8.270 nan 0.000 0.431 305 M N 3.588 123.156 119.600 -0.052 0.000 2.249 305 M HA 0.115 4.595 4.480 0.001 0.000 0.340 305 M C 0.277 176.510 176.300 -0.112 0.000 1.166 305 M CA 0.496 55.700 55.300 -0.160 0.000 1.115 305 M CB -0.401 32.121 32.600 -0.129 0.000 1.606 305 M HN 0.839 nan 8.290 nan 0.000 0.448 306 H N 1.013 120.067 119.070 -0.026 0.000 2.834 306 H HA 0.909 5.466 4.556 0.001 0.000 0.369 306 H C -1.363 173.953 175.328 -0.020 0.000 1.174 306 H CA -0.449 55.578 56.048 -0.035 0.000 1.165 306 H CB 1.394 31.131 29.762 -0.041 0.000 1.820 306 H HN 0.822 nan 8.280 nan 0.000 0.558 307 D N -0.532 119.943 120.400 0.125 0.000 2.723 307 D HA 0.149 4.790 4.640 0.001 0.000 0.247 307 D C 1.156 177.476 176.300 0.034 0.000 1.134 307 D CA -0.217 53.815 54.000 0.053 0.000 1.099 307 D CB -0.460 40.338 40.800 -0.003 0.000 1.287 307 D HN 0.684 nan 8.370 nan 0.000 0.634 308 E N -0.484 119.660 120.200 -0.093 0.000 2.515 308 E HA -0.098 4.253 4.350 0.001 0.000 0.201 308 E C 1.416 177.902 176.600 -0.189 0.000 1.071 308 E CA 0.754 56.965 56.400 -0.314 0.000 0.880 308 E CB -0.728 28.459 29.700 -0.855 0.000 0.828 308 E HN 0.244 nan 8.360 nan 0.000 0.540 309 K N 0.036 120.404 120.400 -0.052 0.000 2.217 309 K HA -0.068 4.253 4.320 0.001 0.000 0.202 309 K C 2.404 179.052 176.600 0.080 0.000 1.051 309 K CA 1.337 57.636 56.287 0.022 0.000 0.952 309 K CB -0.520 31.995 32.500 0.025 0.000 0.736 309 K HN 0.549 nan 8.250 nan 0.000 0.453 310 V N 0.027 119.978 119.914 0.062 0.000 2.380 310 V HA -0.241 3.880 4.120 0.001 0.000 0.251 310 V C 1.443 177.630 176.094 0.156 0.000 1.063 310 V CA 2.067 64.404 62.300 0.063 0.000 1.055 310 V CB -0.564 31.245 31.823 -0.024 0.000 0.657 310 V HN 0.047 nan 8.190 nan 0.000 0.455 311 D N 0.292 120.799 120.400 0.177 0.000 2.312 311 D HA 0.014 4.655 4.640 0.001 0.000 0.211 311 D C 1.899 178.299 176.300 0.167 0.000 0.964 311 D CA 1.086 55.200 54.000 0.190 0.000 0.877 311 D CB -0.072 40.889 40.800 0.268 0.000 0.924 311 D HN 0.482 nan 8.370 nan 0.000 0.515 312 L N -0.284 121.047 121.223 0.180 0.000 2.270 312 L HA 0.024 4.364 4.340 0.001 0.000 0.210 312 L C 2.177 179.131 176.870 0.139 0.000 1.104 312 L CA 0.395 55.319 54.840 0.141 0.000 0.804 312 L CB -0.090 42.049 42.059 0.134 0.000 0.937 312 L HN 0.179 nan 8.230 nan 0.000 0.450 313 W N 0.313 121.615 121.300 0.004 0.000 2.407 313 W HA -0.145 4.515 4.660 0.000 0.000 0.305 313 W C 2.169 178.681 176.519 -0.012 0.000 1.196 313 W CA 1.520 58.857 57.345 -0.014 0.000 1.311 313 W CB -0.221 29.215 29.460 -0.041 0.000 1.135 313 W HN 0.099 nan 8.180 nan 0.000 0.514 314 S N 1.534 117.381 115.700 0.244 0.000 2.399 314 S HA -0.217 4.253 4.470 0.001 0.000 0.231 314 S C 1.687 176.275 174.600 -0.019 0.000 1.022 314 S CA 1.428 59.709 58.200 0.135 0.000 0.983 314 S CB -0.718 62.568 63.200 0.143 0.000 0.803 314 S HN 0.220 nan 8.310 nan 0.000 0.480 315 L N 1.950 123.160 121.223 -0.021 0.000 2.141 315 L HA 0.109 4.449 4.340 0.001 0.000 0.209 315 L C 2.126 178.917 176.870 -0.132 0.000 1.094 315 L CA 1.556 56.361 54.840 -0.058 0.000 0.763 315 L CB -1.222 40.838 42.059 0.002 0.000 0.908 315 L HN 0.291 nan 8.230 nan 0.000 0.437 316 G N -1.455 107.227 108.800 -0.197 0.000 2.395 316 G HA2 -0.129 3.831 3.960 0.001 0.000 0.214 316 G HA3 -0.129 3.831 3.960 0.001 0.000 0.214 316 G C 1.519 176.193 174.900 -0.377 0.000 1.177 316 G CA 0.795 45.716 45.100 -0.299 0.000 0.794 316 G HN 0.258 nan 8.290 nan 0.000 0.532 317 V N 0.693 120.338 119.914 -0.447 0.000 2.324 317 V HA -0.166 3.954 4.120 0.001 0.000 0.250 317 V C 2.762 178.709 176.094 -0.245 0.000 1.060 317 V CA 1.605 63.663 62.300 -0.404 0.000 1.042 317 V CB -0.466 31.193 31.823 -0.273 0.000 0.650 317 V HN 0.280 nan 8.190 nan 0.000 0.450 318 L N -0.299 120.786 121.223 -0.230 0.000 2.027 318 L HA -0.151 4.190 4.340 0.001 0.000 0.206 318 L C 2.551 179.037 176.870 -0.640 0.000 1.074 318 L CA 2.224 56.804 54.840 -0.433 0.000 0.745 318 L CB -0.916 40.870 42.059 -0.455 0.000 0.898 318 L HN 0.510 nan 8.230 nan 0.000 0.433 319 C N -1.352 117.731 119.300 -0.361 0.000 2.403 319 C HA -0.269 4.192 4.460 0.001 0.000 0.277 319 C C 2.821 177.761 174.990 -0.084 0.000 1.248 319 C CA 1.114 60.040 59.018 -0.153 0.000 1.762 319 C CB -1.036 26.655 27.740 -0.082 0.000 2.014 319 C HN 0.669 nan 8.230 nan 0.000 0.486 320 Y N 1.359 121.499 120.300 -0.267 0.000 2.200 320 Y HA -0.089 4.462 4.550 0.001 0.000 0.290 320 Y C 2.458 178.263 175.900 -0.159 0.000 1.137 320 Y CA 2.349 60.309 58.100 -0.234 0.000 1.163 320 Y CB -0.565 37.644 38.460 -0.418 0.000 0.988 320 Y HN 0.499 nan 8.280 nan 0.000 0.518 321 E N -0.846 119.352 120.200 -0.002 0.000 2.152 321 E HA -0.151 4.199 4.350 0.001 0.000 0.192 321 E C 1.760 178.394 176.600 0.056 0.000 0.983 321 E CA 0.837 57.240 56.400 0.005 0.000 0.818 321 E CB -0.230 29.471 29.700 0.002 0.000 0.758 321 E HN 0.423 nan 8.360 nan 0.000 0.467 322 F N 0.702 120.633 119.950 -0.031 0.000 2.186 322 F HA -0.083 4.445 4.527 0.000 0.000 0.299 322 F C 2.024 177.798 175.800 -0.044 0.000 1.090 322 F CA 0.829 58.808 58.000 -0.036 0.000 1.307 322 F CB -0.460 38.708 39.000 0.279 0.000 1.019 322 F HN 0.094 nan 8.300 nan 0.000 0.489 323 L N -1.602 119.722 121.223 0.168 0.000 2.354 323 L HA -0.010 4.331 4.340 0.001 0.000 0.212 323 L C 1.918 178.867 176.870 0.131 0.000 1.091 323 L CA 0.336 55.264 54.840 0.147 0.000 0.828 323 L CB -0.194 41.921 42.059 0.094 0.000 0.973 323 L HN -0.119 nan 8.230 nan 0.000 0.461 324 V N -1.224 118.649 119.914 -0.069 0.000 3.212 324 V HA 0.315 4.436 4.120 0.001 0.000 0.244 324 V C 1.589 177.687 176.094 0.006 0.000 1.151 324 V CA 1.025 63.302 62.300 -0.038 0.000 1.119 324 V CB 0.525 32.066 31.823 -0.470 0.000 0.838 324 V HN 0.556 nan 8.190 nan 0.000 0.470 325 G N 1.301 110.068 108.800 -0.055 0.000 2.218 325 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 325 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 325 G C 0.192 175.066 174.900 -0.044 0.000 0.994 325 G CA 0.202 45.258 45.100 -0.074 0.000 0.637 325 G HN 0.708 nan 8.290 nan 0.000 0.505 326 K N -0.360 120.038 120.400 -0.003 0.000 2.527 326 K HA 0.667 4.988 4.320 0.001 0.000 0.260 326 K C -3.463 173.171 176.600 0.056 0.000 0.937 326 K CA -2.208 54.088 56.287 0.016 0.000 0.826 326 K CB 2.812 35.319 32.500 0.013 0.000 1.359 326 K HN -0.036 nan 8.250 nan 0.000 0.434 327 P HA 0.039 nan 4.420 nan 0.000 0.268 327 P C -2.159 174.939 177.300 -0.338 0.000 1.208 327 P CA -0.990 61.991 63.100 -0.199 0.000 0.777 327 P CB 0.108 31.601 31.700 -0.345 0.000 0.875 328 P HA -0.091 nan 4.420 nan 0.000 0.218 328 P C 0.248 176.918 177.300 -1.050 0.000 1.149 328 P CA 1.591 63.746 63.100 -1.575 0.000 0.817 328 P CB -0.155 30.134 31.700 -2.352 0.000 0.785 329 F N -1.120 118.614 119.950 -0.360 0.000 2.684 329 F HA 0.233 4.760 4.527 0.001 0.000 0.298 329 F C 0.854 176.553 175.800 -0.169 0.000 1.120 329 F CA -0.892 56.981 58.000 -0.211 0.000 1.332 329 F CB -0.721 38.184 39.000 -0.158 0.000 0.986 329 F HN -0.150 nan 8.300 nan 0.000 0.524 330 E N 2.182 122.337 120.200 -0.075 0.000 2.415 330 E HA 0.385 4.736 4.350 0.001 0.000 0.260 330 E C -0.223 176.367 176.600 -0.016 0.000 1.016 330 E CA -0.106 56.263 56.400 -0.051 0.000 0.924 330 E CB 0.556 30.219 29.700 -0.061 0.000 0.961 330 E HN 0.348 nan 8.360 nan 0.000 0.459 331 A N 4.495 127.313 122.820 -0.003 0.000 2.437 331 A HA 0.333 4.654 4.320 0.001 0.000 0.292 331 A C 0.351 177.945 177.584 0.017 0.000 1.173 331 A CA -0.730 51.313 52.037 0.010 0.000 0.785 331 A CB 1.288 20.299 19.000 0.019 0.000 1.351 331 A HN 0.816 nan 8.150 nan 0.000 0.431 332 N N -0.290 118.424 118.700 0.024 0.000 2.463 332 N HA 0.004 4.745 4.740 0.001 0.000 0.181 332 N C 0.077 175.613 175.510 0.044 0.000 1.078 332 N CA 1.396 54.464 53.050 0.030 0.000 0.902 332 N CB 0.284 38.786 38.487 0.025 0.000 0.970 332 N HN 0.845 nan 8.380 nan 0.000 0.451 333 T N -3.896 110.689 114.554 0.052 0.000 2.896 333 T HA 0.171 4.522 4.350 0.001 0.000 0.297 333 T C 0.632 175.400 174.700 0.114 0.000 1.108 333 T CA -0.816 61.334 62.100 0.084 0.000 1.004 333 T CB 1.600 70.514 68.868 0.077 0.000 1.159 333 T HN -0.003 nan 8.240 nan 0.000 0.499 334 Y N 1.676 121.991 120.300 0.025 0.000 2.165 334 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 334 Y C 2.493 178.429 175.900 0.059 0.000 1.155 334 Y CA 1.935 60.057 58.100 0.037 0.000 1.164 334 Y CB -0.366 38.107 38.460 0.023 0.000 0.978 334 Y HN 0.729 nan 8.280 nan 0.000 0.513 335 Q N 0.132 120.094 119.800 0.270 0.000 2.119 335 Q HA -0.068 4.272 4.340 0.001 0.000 0.201 335 Q C 2.497 178.560 176.000 0.106 0.000 0.972 335 Q CA 2.246 58.152 55.803 0.172 0.000 0.847 335 Q CB -0.574 28.230 28.738 0.110 0.000 0.903 335 Q HN 0.695 nan 8.270 nan 0.000 0.433 336 E N 0.370 120.616 120.200 0.077 0.000 2.047 336 E HA -0.155 4.195 4.350 0.001 0.000 0.191 336 E C 2.092 178.717 176.600 0.041 0.000 0.987 336 E CA 1.680 58.114 56.400 0.056 0.000 0.799 336 E CB -1.386 28.339 29.700 0.043 0.000 0.752 336 E HN 0.403 nan 8.360 nan 0.000 0.449 337 T N -0.398 114.161 114.554 0.007 0.000 2.720 337 T HA -0.160 4.191 4.350 0.001 0.000 0.268 337 T C 1.807 176.457 174.700 -0.083 0.000 1.037 337 T CA 1.412 63.489 62.100 -0.038 0.000 1.144 337 T CB -0.530 68.282 68.868 -0.095 0.000 0.864 337 T HN 0.558 nan 8.240 nan 0.000 0.444 338 Y N 2.364 122.527 120.300 -0.228 0.000 2.081 338 Y HA -0.219 4.332 4.550 0.001 0.000 0.280 338 Y C 2.689 178.505 175.900 -0.139 0.000 1.163 338 Y CA 2.362 60.325 58.100 -0.229 0.000 1.135 338 Y CB -0.713 37.628 38.460 -0.199 0.000 0.970 338 Y HN 0.189 nan 8.280 nan 0.000 0.498 339 K N 0.892 121.391 120.400 0.166 0.000 2.057 339 K HA -0.147 4.173 4.320 0.001 0.000 0.207 339 K C 2.091 178.686 176.600 -0.009 0.000 1.049 339 K CA 1.889 58.234 56.287 0.098 0.000 0.931 339 K CB -0.852 31.710 32.500 0.103 0.000 0.714 339 K HN 0.564 nan 8.250 nan 0.000 0.440 340 R N -0.393 120.104 120.500 -0.004 0.000 2.115 340 R HA 0.127 4.467 4.340 0.001 0.000 0.230 340 R C 2.389 178.646 176.300 -0.072 0.000 1.111 340 R CA 1.449 57.575 56.100 0.044 0.000 0.976 340 R CB -0.425 29.956 30.300 0.135 0.000 0.870 340 R HN 0.469 nan 8.270 nan 0.000 0.445 341 I N 0.200 120.566 120.570 -0.340 0.000 2.353 341 I HA -0.188 3.983 4.170 0.001 0.000 0.248 341 I C 2.012 177.865 176.117 -0.439 0.000 1.119 341 I CA 0.957 61.830 61.300 -0.712 0.000 1.417 341 I CB -0.143 37.442 38.000 -0.691 0.000 1.078 341 I HN 0.064 nan 8.210 nan 0.000 0.421 342 S N 0.835 116.327 115.700 -0.346 0.000 2.356 342 S HA -0.136 4.335 4.470 0.001 0.000 0.223 342 S C 1.970 176.559 174.600 -0.019 0.000 1.032 342 S CA 1.300 59.383 58.200 -0.196 0.000 1.005 342 S CB -0.245 62.845 63.200 -0.183 0.000 0.867 342 S HN 0.410 nan 8.310 nan 0.000 0.449 343 R N 0.642 121.127 120.500 -0.024 0.000 2.299 343 R HA 0.191 4.531 4.340 0.001 0.000 0.197 343 R C 0.013 176.359 176.300 0.077 0.000 0.971 343 R CA 0.139 56.245 56.100 0.010 0.000 1.030 343 R CB 0.006 30.309 30.300 0.004 0.000 0.932 343 R HN 0.131 nan 8.270 nan 0.000 0.477 344 V N 2.321 122.315 119.914 0.134 0.000 6.078 344 V HA -0.232 3.889 4.120 0.001 0.000 0.301 344 V C -0.522 175.775 176.094 0.338 0.000 0.571 344 V CA 1.146 63.666 62.300 0.367 0.000 0.625 344 V CB -1.797 30.274 31.823 0.413 0.000 0.271 344 V HN 0.424 nan 8.190 nan 0.000 0.788 345 E N 1.740 122.132 120.200 0.321 0.000 2.001 345 E HA 0.591 4.941 4.350 0.001 0.000 0.279 345 E C -0.240 176.419 176.600 0.099 0.000 1.045 345 E CA -0.294 56.171 56.400 0.109 0.000 0.833 345 E CB 0.839 30.578 29.700 0.064 0.000 1.077 345 E HN 0.679 nan 8.360 nan 0.000 0.397 346 F N -0.241 119.584 119.950 -0.209 0.000 2.613 346 F HA 0.651 5.179 4.527 0.001 0.000 0.310 346 F C -0.555 174.955 175.800 -0.484 0.000 1.085 346 F CA -0.970 56.727 58.000 -0.506 0.000 0.945 346 F CB 1.422 39.839 39.000 -0.972 0.000 1.298 346 F HN 0.113 nan 8.300 nan 0.000 0.455 347 T N -0.925 113.458 114.554 -0.285 0.000 2.887 347 T HA 0.766 5.117 4.350 0.001 0.000 0.292 347 T C -1.427 173.105 174.700 -0.279 0.000 1.087 347 T CA -0.729 61.195 62.100 -0.294 0.000 1.009 347 T CB 1.780 70.560 68.868 -0.146 0.000 1.203 347 T HN 0.500 nan 8.240 nan 0.000 0.518 348 F N 1.121 121.106 119.950 0.058 0.000 2.469 348 F HA 0.599 5.126 4.527 0.001 0.000 0.332 348 F C -2.134 173.566 175.800 -0.167 0.000 1.103 348 F CA -2.299 55.683 58.000 -0.030 0.000 0.979 348 F CB 0.985 39.944 39.000 -0.069 0.000 1.137 348 F HN 0.396 nan 8.300 nan 0.000 0.463 349 P HA 0.089 nan 4.420 nan 0.000 0.269 349 P C 0.243 177.333 177.300 -0.349 0.000 1.209 349 P CA -0.077 62.818 63.100 -0.343 0.000 0.776 349 P CB 0.760 31.968 31.700 -0.821 0.000 0.876 350 D N 0.899 121.201 120.400 -0.163 0.000 2.190 350 D HA -0.159 4.482 4.640 0.001 0.000 0.200 350 D C 1.363 177.624 176.300 -0.065 0.000 0.992 350 D CA 1.323 55.282 54.000 -0.069 0.000 0.854 350 D CB -0.447 40.365 40.800 0.019 0.000 0.936 350 D HN 0.524 nan 8.370 nan 0.000 0.462 351 F N -0.294 119.658 119.950 0.003 0.000 2.802 351 F HA 0.154 4.681 4.527 0.001 0.000 0.300 351 F C 0.434 176.223 175.800 -0.018 0.000 1.168 351 F CA -0.394 57.602 58.000 -0.005 0.000 1.433 351 F CB -0.714 38.284 39.000 -0.004 0.000 1.115 351 F HN -0.340 nan 8.300 nan 0.000 0.582 352 V N 3.113 122.836 119.914 -0.319 0.000 2.372 352 V HA 0.147 4.268 4.120 0.001 0.000 0.261 352 V C 0.856 176.825 176.094 -0.209 0.000 1.055 352 V CA -0.462 61.685 62.300 -0.254 0.000 0.930 352 V CB -0.234 31.368 31.823 -0.368 0.000 1.031 352 V HN 0.498 nan 8.190 nan 0.000 0.479 353 T N 1.631 116.133 114.554 -0.087 0.000 2.855 353 T HA 0.191 4.542 4.350 0.001 0.000 0.322 353 T C 1.507 176.093 174.700 -0.190 0.000 1.088 353 T CA 0.416 62.480 62.100 -0.060 0.000 1.104 353 T CB 0.847 69.773 68.868 0.097 0.000 0.996 353 T HN 0.843 nan 8.240 nan 0.000 0.549 354 E N 1.703 121.831 120.200 -0.120 0.000 2.118 354 E HA -0.015 4.335 4.350 0.001 0.000 0.195 354 E C 2.413 178.922 176.600 -0.153 0.000 0.992 354 E CA 1.830 58.143 56.400 -0.145 0.000 0.804 354 E CB -1.598 28.066 29.700 -0.060 0.000 0.741 354 E HN 0.976 nan 8.360 nan 0.000 0.458 355 G N 0.375 109.142 108.800 -0.055 0.000 2.421 355 G HA2 0.004 3.965 3.960 0.001 0.000 0.216 355 G HA3 0.004 3.965 3.960 0.001 0.000 0.216 355 G C 2.048 176.669 174.900 -0.465 0.000 1.171 355 G CA 2.012 47.118 45.100 0.011 0.000 0.775 355 G HN 0.937 nan 8.290 nan 0.000 0.543 356 A N 0.768 123.011 122.820 -0.961 0.000 1.898 356 A HA 0.045 4.366 4.320 0.001 0.000 0.216 356 A C 2.433 179.536 177.584 -0.802 0.000 1.181 356 A CA 1.443 52.650 52.037 -1.383 0.000 0.620 356 A CB -0.348 17.977 19.000 -1.124 0.000 0.819 356 A HN 0.352 nan 8.150 nan 0.000 0.442 357 R N -0.257 119.805 120.500 -0.730 0.000 2.105 357 R HA -0.156 4.184 4.340 0.001 0.000 0.239 357 R C 1.954 178.032 176.300 -0.371 0.000 1.135 357 R CA 1.438 57.006 56.100 -0.887 0.000 0.967 357 R CB -0.488 29.210 30.300 -1.004 0.000 0.861 357 R HN 0.667 nan 8.270 nan 0.000 0.442 358 D N 1.009 121.257 120.400 -0.254 0.000 2.077 358 D HA -0.168 4.473 4.640 0.001 0.000 0.193 358 D C 1.949 178.211 176.300 -0.064 0.000 0.989 358 D CA 1.084 55.049 54.000 -0.059 0.000 0.831 358 D CB 0.023 40.865 40.800 0.070 0.000 0.979 358 D HN 0.027 nan 8.370 nan 0.000 0.449 359 L N 1.344 122.411 121.223 -0.260 0.000 2.013 359 L HA -0.189 4.152 4.340 0.001 0.000 0.212 359 L C 2.446 179.173 176.870 -0.238 0.000 1.073 359 L CA 1.592 56.162 54.840 -0.450 0.000 0.753 359 L CB -0.860 40.724 42.059 -0.793 0.000 0.890 359 L HN 0.159 nan 8.230 nan 0.000 0.432 360 I N -1.209 119.221 120.570 -0.233 0.000 2.226 360 I HA -0.286 3.885 4.170 0.001 0.000 0.245 360 I C 2.369 178.466 176.117 -0.034 0.000 1.100 360 I CA 1.432 62.645 61.300 -0.145 0.000 1.374 360 I CB -0.494 37.480 38.000 -0.042 0.000 1.057 360 I HN 0.214 nan 8.210 nan 0.000 0.413 361 S N 0.222 116.006 115.700 0.139 0.000 2.419 361 S HA -0.094 4.376 4.470 0.001 0.000 0.233 361 S C 2.037 176.728 174.600 0.151 0.000 1.016 361 S CA 0.996 59.358 58.200 0.271 0.000 0.974 361 S CB -0.200 63.170 63.200 0.285 0.000 0.786 361 S HN 0.353 nan 8.310 nan 0.000 0.492 362 R N 0.428 120.975 120.500 0.078 0.000 2.115 362 R HA 0.128 4.469 4.340 0.001 0.000 0.226 362 R C 1.976 178.315 176.300 0.066 0.000 1.100 362 R CA 0.743 56.891 56.100 0.080 0.000 0.980 362 R CB -0.339 30.011 30.300 0.084 0.000 0.875 362 R HN 0.384 nan 8.270 nan 0.000 0.445 363 L N 0.533 121.759 121.223 0.004 0.000 2.270 363 L HA 0.007 4.348 4.340 0.001 0.000 0.210 363 L C 1.077 177.937 176.870 -0.017 0.000 1.104 363 L CA 0.559 55.391 54.840 -0.014 0.000 0.804 363 L CB 0.064 42.068 42.059 -0.093 0.000 0.937 363 L HN 0.067 nan 8.230 nan 0.000 0.450 364 L N 1.419 122.593 121.223 -0.081 0.000 2.719 364 L HA 0.191 4.532 4.340 0.001 0.000 0.236 364 L C -0.297 176.746 176.870 0.288 0.000 1.285 364 L CA -0.146 54.609 54.840 -0.141 0.000 1.222 364 L CB -0.262 41.538 42.059 -0.432 0.000 1.493 364 L HN 0.004 nan 8.230 nan 0.000 0.415 365 K N 0.009 120.634 120.400 0.374 0.000 2.206 365 K HA 0.175 4.496 4.320 0.001 0.000 0.264 365 K C 0.872 177.708 176.600 0.394 0.000 0.967 365 K CA -0.602 55.894 56.287 0.348 0.000 0.844 365 K CB 1.788 34.420 32.500 0.220 0.000 1.099 365 K HN 0.185 nan 8.250 nan 0.000 0.441 366 H N 2.400 121.601 119.070 0.220 0.000 2.352 366 H HA -0.114 4.442 4.556 0.001 0.000 0.299 366 H C -0.171 175.151 175.328 -0.010 0.000 1.097 366 H CA 1.316 57.392 56.048 0.046 0.000 1.311 366 H CB 0.578 30.344 29.762 0.006 0.000 1.377 366 H HN 0.561 nan 8.280 nan 0.000 0.504 367 N N 0.999 119.817 118.700 0.196 0.000 2.411 367 N HA 0.002 4.742 4.740 0.001 0.000 0.259 367 N C -1.962 173.590 175.510 0.070 0.000 1.103 367 N CA -1.580 51.540 53.050 0.117 0.000 0.954 367 N CB 1.549 40.107 38.487 0.118 0.000 1.085 367 N HN 0.075 nan 8.380 nan 0.000 0.485 368 P HA -0.122 nan 4.420 nan 0.000 0.216 368 P C 1.094 178.423 177.300 0.049 0.000 1.150 368 P CA 1.183 64.299 63.100 0.027 0.000 0.843 368 P CB 0.268 31.965 31.700 -0.005 0.000 0.787 369 S N -0.565 115.161 115.700 0.043 0.000 2.400 369 S HA -0.237 4.234 4.470 0.001 0.000 0.232 369 S C 1.910 176.544 174.600 0.056 0.000 1.025 369 S CA 1.369 59.595 58.200 0.044 0.000 0.993 369 S CB -0.833 62.389 63.200 0.037 0.000 0.808 369 S HN 0.348 nan 8.310 nan 0.000 0.478 370 Q N 0.590 120.433 119.800 0.071 0.000 2.172 370 Q HA 0.076 4.416 4.340 0.001 0.000 0.200 370 Q C 0.561 176.615 176.000 0.089 0.000 0.964 370 Q CA 0.578 56.429 55.803 0.080 0.000 0.855 370 Q CB 0.021 28.814 28.738 0.093 0.000 0.918 370 Q HN 0.430 nan 8.270 nan 0.000 0.444 371 R N 1.520 122.080 120.500 0.100 0.000 2.698 371 R HA 0.049 4.390 4.340 0.001 0.000 0.266 371 R C -2.263 174.090 176.300 0.089 0.000 1.026 371 R CA -1.183 54.980 56.100 0.106 0.000 1.102 371 R CB -0.392 29.983 30.300 0.125 0.000 0.978 371 R HN 0.030 nan 8.270 nan 0.000 0.436 372 P HA 0.000 nan 4.420 nan 0.000 0.274 372 P C -0.678 176.675 177.300 0.089 0.000 1.260 372 P CA -0.311 62.843 63.100 0.090 0.000 0.793 372 P CB 0.548 32.309 31.700 0.102 0.000 1.048 373 M N 0.514 120.167 119.600 0.088 0.000 2.598 373 M HA 0.274 4.754 4.480 0.001 0.000 0.317 373 M C 0.520 176.884 176.300 0.107 0.000 1.201 373 M CA -0.414 54.941 55.300 0.092 0.000 0.971 373 M CB 0.431 33.078 32.600 0.079 0.000 1.657 373 M HN 0.179 nan 8.290 nan 0.000 0.470 374 L N 1.901 123.200 121.223 0.126 0.000 2.051 374 L HA -0.306 4.035 4.340 0.001 0.000 0.214 374 L C 2.769 179.705 176.870 0.111 0.000 1.076 374 L CA 2.153 57.069 54.840 0.126 0.000 0.758 374 L CB -1.360 40.785 42.059 0.143 0.000 0.890 374 L HN 0.967 nan 8.230 nan 0.000 0.433 375 R N 0.716 121.278 120.500 0.104 0.000 2.096 375 R HA -0.232 4.108 4.340 0.001 0.000 0.240 375 R C 1.983 178.342 176.300 0.097 0.000 1.139 375 R CA 2.145 58.301 56.100 0.093 0.000 0.952 375 R CB -1.567 28.782 30.300 0.081 0.000 0.854 375 R HN 0.565 nan 8.270 nan 0.000 0.436 376 E N 0.265 120.526 120.200 0.101 0.000 2.204 376 E HA -0.081 4.270 4.350 0.001 0.000 0.194 376 E C 2.139 178.829 176.600 0.149 0.000 0.989 376 E CA 1.158 57.626 56.400 0.113 0.000 0.824 376 E CB -0.092 29.674 29.700 0.109 0.000 0.756 376 E HN 0.412 nan 8.360 nan 0.000 0.477 377 V N 1.315 121.312 119.914 0.140 0.000 2.270 377 V HA -0.240 3.880 4.120 0.001 0.000 0.245 377 V C 2.188 178.383 176.094 0.169 0.000 1.043 377 V CA 1.176 63.566 62.300 0.150 0.000 1.014 377 V CB -0.434 31.458 31.823 0.115 0.000 0.645 377 V HN 0.278 nan 8.190 nan 0.000 0.447 378 L N 0.270 121.575 121.223 0.135 0.000 2.079 378 L HA -0.148 4.192 4.340 0.001 0.000 0.210 378 L C 1.960 178.907 176.870 0.128 0.000 1.081 378 L CA 1.754 56.667 54.840 0.122 0.000 0.752 378 L CB -1.393 40.724 42.059 0.097 0.000 0.896 378 L HN 0.504 nan 8.230 nan 0.000 0.433 379 E N -0.936 119.341 120.200 0.127 0.000 2.303 379 E HA -0.005 4.345 4.350 0.001 0.000 0.211 379 E C 0.162 176.839 176.600 0.128 0.000 1.223 379 E CA -0.131 56.331 56.400 0.104 0.000 1.344 379 E CB -0.189 29.556 29.700 0.076 0.000 1.299 379 E HN 0.300 nan 8.360 nan 0.000 0.441 380 H N 0.471 119.597 119.070 0.093 0.000 2.489 380 H HA 0.111 4.667 4.556 0.001 0.000 0.322 380 H C -1.844 173.558 175.328 0.124 0.000 1.091 380 H CA -2.352 53.768 56.048 0.119 0.000 1.291 380 H CB 1.714 31.575 29.762 0.164 0.000 1.436 380 H HN -0.072 nan 8.280 nan 0.000 0.480 381 P HA -0.204 nan 4.420 nan 0.000 0.215 381 P C 1.467 178.884 177.300 0.194 0.000 1.163 381 P CA 1.454 64.570 63.100 0.027 0.000 0.894 381 P CB -0.172 31.492 31.700 -0.059 0.000 0.791 382 W N -0.025 121.410 121.300 0.224 0.000 2.350 382 W HA -0.168 4.493 4.660 0.001 0.000 0.289 382 W C 1.811 178.412 176.519 0.136 0.000 1.215 382 W CA 1.225 58.682 57.345 0.187 0.000 1.236 382 W CB -0.517 29.070 29.460 0.213 0.000 1.130 382 W HN -0.211 nan 8.180 nan 0.000 0.541 383 I N 0.722 121.476 120.570 0.307 0.000 2.110 383 I HA -0.268 3.902 4.170 0.001 0.000 0.236 383 I C 2.654 178.720 176.117 -0.085 0.000 1.068 383 I CA 2.328 63.656 61.300 0.046 0.000 1.333 383 I CB -1.875 36.257 38.000 0.221 0.000 1.054 383 I HN 0.120 nan 8.210 nan 0.000 0.402 384 T N -0.180 114.378 114.554 0.007 0.000 2.897 384 T HA -0.062 4.288 4.350 0.001 0.000 0.271 384 T C 1.729 176.383 174.700 -0.076 0.000 1.084 384 T CA 1.103 63.188 62.100 -0.024 0.000 1.123 384 T CB -0.449 68.425 68.868 0.010 0.000 0.865 384 T HN 0.312 nan 8.240 nan 0.000 0.496 385 A N 1.029 123.783 122.820 -0.111 0.000 2.208 385 A HA 0.229 4.550 4.320 0.001 0.000 0.209 385 A C 2.080 179.531 177.584 -0.221 0.000 1.161 385 A CA 0.396 52.351 52.037 -0.136 0.000 0.782 385 A CB -0.130 18.807 19.000 -0.105 0.000 0.816 385 A HN 0.497 nan 8.150 nan 0.000 0.477 386 N N -1.687 116.824 118.700 -0.314 0.000 2.166 386 N HA 0.078 4.819 4.740 0.001 0.000 0.222 386 N C 0.834 176.178 175.510 -0.277 0.000 1.282 386 N CA 0.405 53.236 53.050 -0.364 0.000 0.890 386 N CB 0.326 38.423 38.487 -0.650 0.000 1.114 386 N HN 0.292 nan 8.380 nan 0.000 0.494 387 S N 0.376 115.943 115.700 -0.222 0.000 2.562 387 S HA 0.506 4.976 4.470 0.001 0.000 0.256 387 S C 0.418 174.947 174.600 -0.119 0.000 1.248 387 S CA 0.283 58.393 58.200 -0.151 0.000 0.988 387 S CB 0.348 63.496 63.200 -0.087 0.000 1.035 387 S HN 0.430 nan 8.310 nan 0.000 0.548 388 S N 0.000 115.649 115.700 -0.085 0.000 2.498 388 S HA 0.000 4.471 4.470 0.001 0.000 0.327 388 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 388 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517