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 2gp1_1_F DATA FIRST_RESID 119 DATA SEQUENCE MQIPGIIMPG LRRLTIRDLL AQGRTSSNAL EYVREEVFTN NXXXXXXXXX DATA SEQUENCE XXESDITFSK QTANVKTIAH WVQASRQVMD DAPMLQSYIN NRLMYGLALK DATA SEQUENCE EEGQLLNGDG TGDNLEGLNK VATAYDTSLN ATGDTRADII AHAIYQVTES DATA SEQUENCE EFSASGIVLN PRDWHNIALL KDNEGRYIFG GPQAFTSNIM WGLPVVPTKA DATA SEQUENCE QAAGTFTVGG FDMASQVFDR MDATVEVSRE DRDNFVKNML TILCEERLAL DATA SEQUENCE AHYRPTAIIK GTFSS 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 119 M HA 0.000 nan 4.480 nan 0.000 0.227 119 M C 0.000 176.302 176.300 0.004 0.000 1.140 119 M CA 0.000 55.300 55.300 0.001 0.000 0.988 119 M CB 0.000 32.601 32.600 0.001 0.000 1.302 120 Q N 2.850 122.654 119.800 0.006 0.000 2.579 120 Q HA 0.333 4.673 4.340 0.000 0.000 0.344 120 Q C -1.302 174.704 176.000 0.010 0.000 0.997 120 Q CA -0.081 55.727 55.803 0.008 0.000 0.991 120 Q CB -0.422 28.321 28.738 0.009 0.000 1.279 120 Q HN 0.481 nan 8.270 nan 0.000 0.420 121 I N 2.187 122.763 120.570 0.010 0.000 2.315 121 I HA 0.307 4.477 4.170 0.000 0.000 0.291 121 I C -1.854 174.271 176.117 0.012 0.000 1.006 121 I CA -2.636 58.671 61.300 0.012 0.000 1.265 121 I CB 1.013 39.020 38.000 0.012 0.000 1.387 121 I HN 0.118 nan 8.210 nan 0.000 0.475 122 P HA 0.314 nan 4.420 nan 0.000 0.274 122 P C 0.606 177.915 177.300 0.014 0.000 1.231 122 P CA -0.407 62.702 63.100 0.014 0.000 0.790 122 P CB 0.698 32.407 31.700 0.015 0.000 0.951 123 G N 1.149 109.957 108.800 0.013 0.000 3.496 123 G HA2 0.230 4.190 3.960 0.000 0.000 0.273 123 G HA3 0.230 4.190 3.960 0.000 0.000 0.273 123 G C 0.013 174.921 174.900 0.014 0.000 1.279 123 G CA -0.028 45.080 45.100 0.014 0.000 1.041 123 G HN 0.306 nan 8.290 nan 0.000 0.539 124 I N 2.197 122.777 120.570 0.015 0.000 2.395 124 I HA 0.325 4.495 4.170 0.000 0.000 0.289 124 I C 0.015 176.143 176.117 0.018 0.000 1.023 124 I CA -0.789 60.520 61.300 0.016 0.000 1.350 124 I CB 1.315 39.325 38.000 0.016 0.000 1.409 124 I HN 0.093 nan 8.210 nan 0.000 0.507 125 I N 4.748 125.329 120.570 0.017 0.000 2.571 125 I HA 0.353 4.524 4.170 0.000 0.000 0.289 125 I C -0.761 175.366 176.117 0.017 0.000 1.115 125 I CA -1.049 60.264 61.300 0.021 0.000 1.045 125 I CB 1.588 39.602 38.000 0.023 0.000 1.238 125 I HN 0.442 nan 8.210 nan 0.000 0.424 126 M N 7.855 127.465 119.600 0.017 0.000 2.261 126 M HA 0.504 4.984 4.480 0.000 0.000 0.349 126 M C -2.359 173.949 176.300 0.013 0.000 1.305 126 M CA -1.464 53.841 55.300 0.008 0.000 1.240 126 M CB -0.108 32.493 32.600 0.001 0.000 1.394 126 M HN 0.350 nan 8.290 nan 0.000 0.438 127 P HA 0.134 nan 4.420 nan 0.000 0.270 127 P C -0.082 177.228 177.300 0.016 0.000 1.221 127 P CA -0.028 63.082 63.100 0.017 0.000 0.788 127 P CB 0.356 32.059 31.700 0.006 0.000 0.904 128 G N 2.055 110.874 108.800 0.031 0.000 2.239 128 G HA2 -0.033 3.927 3.960 0.000 0.000 0.278 128 G HA3 -0.033 3.927 3.960 0.000 0.000 0.278 128 G C 1.043 175.941 174.900 -0.003 0.000 1.071 128 G CA -0.375 44.744 45.100 0.031 0.000 1.198 128 G HN 0.378 nan 8.290 nan 0.000 0.410 129 L N 2.625 123.835 121.223 -0.020 0.000 1.963 129 L HA -0.155 4.185 4.340 0.000 0.000 0.220 129 L C 2.882 179.736 176.870 -0.028 0.000 1.076 129 L CA 1.875 56.699 54.840 -0.027 0.000 0.772 129 L CB -0.975 41.061 42.059 -0.038 0.000 0.892 129 L HN 0.566 nan 8.230 nan 0.000 0.435 130 R N -0.000 120.478 120.500 -0.035 0.000 2.241 130 R HA -0.105 4.235 4.340 0.000 0.000 0.224 130 R C 0.143 176.420 176.300 -0.038 0.000 1.101 130 R CA 0.265 56.341 56.100 -0.040 0.000 0.995 130 R CB -0.036 30.231 30.300 -0.055 0.000 0.870 130 R HN 0.245 nan 8.270 nan 0.000 0.463 131 R N -0.030 120.452 120.500 -0.031 0.000 1.385 131 R HA -0.139 4.201 4.340 0.000 0.000 0.414 131 R C -1.553 174.719 176.300 -0.046 0.000 1.295 131 R CA 0.283 56.364 56.100 -0.033 0.000 0.975 131 R CB -1.315 28.965 30.300 -0.033 0.000 3.046 131 R HN 0.188 nan 8.270 nan 0.000 0.499 132 L N 3.252 124.449 121.223 -0.044 0.000 2.391 132 L HA 0.680 5.020 4.340 0.000 0.000 0.266 132 L C 1.171 177.993 176.870 -0.080 0.000 1.035 132 L CA 0.499 55.301 54.840 -0.063 0.000 0.877 132 L CB 1.866 43.896 42.059 -0.048 0.000 1.504 132 L HN 0.878 nan 8.230 nan 0.000 0.503 133 T N -2.518 111.973 114.554 -0.105 0.000 4.242 133 T HA 0.232 4.582 4.350 0.000 0.000 0.288 133 T C 0.972 175.571 174.700 -0.167 0.000 0.931 133 T CA -0.305 61.719 62.100 -0.127 0.000 1.071 133 T CB 0.016 68.802 68.868 -0.135 0.000 1.054 133 T HN 0.181 nan 8.240 nan 0.000 0.481 134 I N 1.365 121.843 120.570 -0.154 0.000 2.333 134 I HA 0.119 4.289 4.170 0.000 0.000 0.246 134 I C 2.545 178.568 176.117 -0.158 0.000 1.106 134 I CA 1.050 62.243 61.300 -0.178 0.000 1.411 134 I CB -0.406 37.510 38.000 -0.140 0.000 1.082 134 I HN 0.363 nan 8.210 nan 0.000 0.420 135 R N 0.841 121.267 120.500 -0.123 0.000 2.062 135 R HA -0.113 4.227 4.340 0.000 0.000 0.226 135 R C 1.731 177.969 176.300 -0.103 0.000 1.125 135 R CA 1.261 57.297 56.100 -0.106 0.000 0.966 135 R CB -0.082 30.164 30.300 -0.090 0.000 0.861 135 R HN 0.246 nan 8.270 nan 0.000 0.433 136 D N 0.783 121.124 120.400 -0.098 0.000 2.311 136 D HA -0.148 4.492 4.640 0.000 0.000 0.212 136 D C 1.815 178.065 176.300 -0.084 0.000 0.972 136 D CA 0.887 54.837 54.000 -0.083 0.000 0.887 136 D CB 0.154 40.910 40.800 -0.074 0.000 0.915 136 D HN 0.354 nan 8.370 nan 0.000 0.497 137 L N 0.310 121.463 121.223 -0.117 0.000 2.109 137 L HA -0.006 4.334 4.340 0.000 0.000 0.207 137 L C 1.324 178.180 176.870 -0.025 0.000 1.086 137 L CA 0.426 55.203 54.840 -0.104 0.000 0.760 137 L CB -0.172 41.721 42.059 -0.278 0.000 0.910 137 L HN -0.063 nan 8.230 nan 0.000 0.437 138 L N -0.096 121.095 121.223 -0.053 0.000 2.466 138 L HA 0.285 4.625 4.340 0.000 0.000 0.257 138 L C 0.598 177.417 176.870 -0.085 0.000 1.189 138 L CA -0.617 54.191 54.840 -0.053 0.000 0.813 138 L CB 0.337 42.334 42.059 -0.103 0.000 1.118 138 L HN -0.004 nan 8.230 nan 0.000 0.471 139 A N 1.845 124.601 122.820 -0.107 0.000 2.450 139 A HA 0.387 4.707 4.320 0.000 0.000 0.255 139 A C -0.323 177.132 177.584 -0.215 0.000 1.096 139 A CA -0.204 51.760 52.037 -0.122 0.000 0.778 139 A CB 0.225 19.169 19.000 -0.092 0.000 1.031 139 A HN 0.759 nan 8.150 nan 0.000 0.494 140 Q N 0.300 119.993 119.800 -0.178 0.000 2.348 140 Q HA 0.708 5.048 4.340 0.000 0.000 0.271 140 Q C -0.064 175.823 176.000 -0.189 0.000 1.067 140 Q CA -0.538 55.138 55.803 -0.213 0.000 0.839 140 Q CB 2.585 31.244 28.738 -0.131 0.000 1.354 140 Q HN 1.017 nan 8.270 nan 0.000 0.447 141 G N 0.784 109.462 108.800 -0.204 0.000 2.632 141 G HA2 0.476 4.436 3.960 0.000 0.000 0.292 141 G HA3 0.476 4.436 3.960 0.000 0.000 0.292 141 G C -1.504 173.409 174.900 0.022 0.000 1.465 141 G CA -0.850 44.205 45.100 -0.074 0.000 0.824 141 G HN 0.427 nan 8.290 nan 0.000 0.509 142 R N -0.567 119.983 120.500 0.083 0.000 2.828 142 R HA 0.880 5.220 4.340 0.000 0.000 0.264 142 R C -0.473 175.919 176.300 0.153 0.000 1.022 142 R CA -0.792 55.374 56.100 0.109 0.000 1.021 142 R CB 2.143 32.480 30.300 0.061 0.000 1.163 142 R HN 0.585 nan 8.270 nan 0.000 0.494 143 T N -1.194 113.438 114.554 0.130 0.000 2.754 143 T HA 0.333 4.683 4.350 0.000 0.000 0.296 143 T C -1.056 173.680 174.700 0.061 0.000 1.205 143 T CA -0.607 61.551 62.100 0.097 0.000 1.009 143 T CB 1.448 70.370 68.868 0.090 0.000 1.368 143 T HN 0.623 nan 8.240 nan 0.000 0.509 144 S N 0.779 116.503 115.700 0.040 0.000 2.694 144 S HA 0.561 5.031 4.470 0.000 0.000 0.232 144 S C -0.411 174.200 174.600 0.017 0.000 1.017 144 S CA -0.558 57.658 58.200 0.028 0.000 1.139 144 S CB 0.188 63.402 63.200 0.024 0.000 1.247 144 S HN 0.574 nan 8.310 nan 0.000 0.452 145 S N 0.893 116.601 115.700 0.014 0.000 2.595 145 S HA 0.501 4.971 4.470 0.000 0.000 0.281 145 S C 0.701 175.301 174.600 0.001 0.000 1.117 145 S CA -0.652 57.549 58.200 0.002 0.000 0.873 145 S CB 1.767 64.962 63.200 -0.009 0.000 1.108 145 S HN 0.496 nan 8.310 nan 0.000 0.477 146 N N 1.502 120.201 118.700 -0.002 0.000 2.309 146 N HA 0.152 4.892 4.740 0.000 0.000 0.182 146 N C -0.058 175.449 175.510 -0.005 0.000 1.018 146 N CA 1.252 54.302 53.050 -0.000 0.000 0.876 146 N CB 0.050 38.537 38.487 -0.001 0.000 0.972 146 N HN 0.655 nan 8.380 nan 0.000 0.434 147 A N -0.563 122.246 122.820 -0.018 0.000 2.612 147 A HA 0.564 4.884 4.320 0.000 0.000 0.293 147 A C -1.759 175.790 177.584 -0.058 0.000 1.075 147 A CA -0.772 51.247 52.037 -0.030 0.000 0.680 147 A CB 0.909 19.896 19.000 -0.021 0.000 1.279 147 A HN 0.101 nan 8.150 nan 0.000 0.411 148 L N 0.884 122.056 121.223 -0.086 0.000 2.346 148 L HA 0.627 4.967 4.340 0.000 0.000 0.274 148 L C -0.231 176.621 176.870 -0.030 0.000 1.007 148 L CA -0.501 54.269 54.840 -0.118 0.000 0.818 148 L CB 2.050 43.902 42.059 -0.346 0.000 1.284 148 L HN 0.829 nan 8.230 nan 0.000 0.424 149 E N 1.718 121.917 120.200 -0.002 0.000 2.256 149 E HA 0.630 4.980 4.350 0.000 0.000 0.267 149 E C -1.658 175.012 176.600 0.115 0.000 0.892 149 E CA -0.553 55.841 56.400 -0.011 0.000 0.775 149 E CB 2.832 32.505 29.700 -0.044 0.000 1.207 149 E HN 0.486 nan 8.360 nan 0.000 0.420 150 Y N -2.191 118.120 120.300 0.019 0.000 2.953 150 Y HA 0.657 5.207 4.550 0.000 0.000 0.321 150 Y C -1.649 174.279 175.900 0.047 0.000 1.514 150 Y CA -1.073 57.044 58.100 0.028 0.000 1.091 150 Y CB 0.781 39.281 38.460 0.067 0.000 1.700 150 Y HN 0.171 nan 8.280 nan 0.000 0.436 151 V N 2.514 122.628 119.914 0.334 0.000 2.532 151 V HA 0.515 4.636 4.120 0.000 0.000 0.294 151 V C -0.529 175.806 176.094 0.402 0.000 1.036 151 V CA -0.796 61.641 62.300 0.227 0.000 0.876 151 V CB 1.296 33.185 31.823 0.110 0.000 1.012 151 V HN 0.890 nan 8.190 nan 0.000 0.432 152 R N 2.598 123.365 120.500 0.446 0.000 2.705 152 R HA 0.745 5.085 4.340 0.000 0.000 0.246 152 R C -0.364 176.124 176.300 0.313 0.000 1.142 152 R CA -0.861 55.496 56.100 0.430 0.000 1.114 152 R CB 1.814 32.442 30.300 0.547 0.000 1.256 152 R HN 0.577 nan 8.270 nan 0.000 0.536 153 E N 0.397 120.703 120.200 0.177 0.000 2.146 153 E HA 0.040 4.390 4.350 0.000 0.000 0.282 153 E C -0.135 176.432 176.600 -0.055 0.000 0.989 153 E CA -0.420 55.928 56.400 -0.087 0.000 0.799 153 E CB 1.201 30.829 29.700 -0.120 0.000 1.088 153 E HN 0.556 nan 8.360 nan 0.000 0.397 154 E N 2.731 122.862 120.200 -0.114 0.000 2.022 154 E HA 0.033 4.383 4.350 0.000 0.000 0.193 154 E C -0.020 176.559 176.600 -0.035 0.000 0.969 154 E CA 0.793 57.168 56.400 -0.041 0.000 0.834 154 E CB 0.328 30.012 29.700 -0.028 0.000 0.798 154 E HN 0.340 nan 8.360 nan 0.000 0.467 155 V N 2.526 122.407 119.914 -0.055 0.000 2.376 155 V HA 0.161 4.281 4.120 0.000 0.000 0.287 155 V C -0.622 175.507 176.094 0.058 0.000 1.015 155 V CA -0.650 61.654 62.300 0.006 0.000 0.834 155 V CB 1.432 33.260 31.823 0.007 0.000 1.001 155 V HN 0.141 nan 8.190 nan 0.000 0.428 156 F N 4.278 124.177 119.950 -0.084 0.000 2.334 156 F HA 0.454 4.981 4.527 0.000 0.000 0.365 156 F C 0.674 176.450 175.800 -0.041 0.000 1.124 156 F CA -0.907 57.050 58.000 -0.071 0.000 1.166 156 F CB 0.736 39.711 39.000 -0.042 0.000 1.355 156 F HN 0.458 nan 8.300 nan 0.000 0.532 157 T N 5.424 120.158 114.554 0.300 0.000 3.176 157 T HA 0.028 4.378 4.350 0.000 0.000 0.301 157 T C 0.137 174.864 174.700 0.045 0.000 1.115 157 T CA -0.135 62.020 62.100 0.092 0.000 1.027 157 T CB -0.764 68.148 68.868 0.073 0.000 1.063 157 T HN 0.511 nan 8.240 nan 0.000 0.669 158 N N 4.176 122.744 118.700 -0.220 0.000 2.408 158 N HA 0.190 4.930 4.740 0.000 0.000 0.257 158 N C -0.270 175.166 175.510 -0.123 0.000 1.064 158 N CA -0.203 52.682 53.050 -0.276 0.000 0.952 158 N CB 0.356 38.474 38.487 -0.615 0.000 1.093 158 N HN 0.307 nan 8.380 nan 0.000 0.490 172 S N 2.923 118.665 115.700 0.070 0.000 2.638 172 S HA 0.655 5.125 4.470 0.000 0.000 0.298 172 S C -0.829 173.834 174.600 0.106 0.000 1.111 172 S CA -0.898 57.367 58.200 0.108 0.000 1.027 172 S CB 1.735 65.036 63.200 0.169 0.000 1.064 172 S HN 0.538 nan 8.310 nan 0.000 0.525 173 D N 0.124 120.601 120.400 0.128 0.000 2.596 173 D HA 0.578 5.218 4.640 0.000 0.000 0.234 173 D C -1.448 174.893 176.300 0.068 0.000 1.181 173 D CA -0.494 53.556 54.000 0.083 0.000 0.856 173 D CB 1.704 42.540 40.800 0.061 0.000 1.498 173 D HN 0.473 nan 8.370 nan 0.000 0.446 174 I N 1.345 121.904 120.570 -0.018 0.000 2.500 174 I HA 0.218 4.388 4.170 0.000 0.000 0.286 174 I C -0.175 175.815 176.117 -0.211 0.000 1.063 174 I CA -0.538 60.648 61.300 -0.190 0.000 1.062 174 I CB 2.209 40.016 38.000 -0.321 0.000 1.223 174 I HN 0.018 nan 8.210 nan 0.000 0.435 175 T N 5.545 119.935 114.554 -0.273 0.000 2.875 175 T HA 0.647 4.997 4.350 0.000 0.000 0.284 175 T C -0.625 173.826 174.700 -0.415 0.000 0.995 175 T CA -0.070 61.921 62.100 -0.181 0.000 1.060 175 T CB 0.789 69.616 68.868 -0.068 0.000 0.967 175 T HN 0.157 nan 8.240 nan 0.000 0.476 176 F N 0.955 120.913 119.950 0.014 0.000 2.593 176 F HA 0.673 5.200 4.527 0.000 0.000 0.320 176 F C 0.356 176.166 175.800 0.016 0.000 1.060 176 F CA -0.814 57.198 58.000 0.020 0.000 0.940 176 F CB 2.226 41.233 39.000 0.010 0.000 1.268 176 F HN 0.587 nan 8.300 nan 0.000 0.475 177 S N 0.418 116.249 115.700 0.220 0.000 2.533 177 S HA 0.416 4.886 4.470 0.000 0.000 0.271 177 S C -1.406 173.226 174.600 0.052 0.000 1.143 177 S CA -1.195 57.067 58.200 0.103 0.000 0.891 177 S CB 1.873 65.106 63.200 0.056 0.000 1.105 177 S HN 0.661 nan 8.310 nan 0.000 0.468 178 K N 1.906 122.304 120.400 -0.003 0.000 2.273 178 K HA 0.232 4.552 4.320 0.000 0.000 0.287 178 K C -0.707 175.804 176.600 -0.148 0.000 1.089 178 K CA -0.218 56.028 56.287 -0.068 0.000 0.909 178 K CB 0.281 32.752 32.500 -0.048 0.000 1.123 178 K HN 0.555 nan 8.250 nan 0.000 0.473 179 Q N 2.002 121.605 119.800 -0.328 0.000 2.301 179 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 179 Q C -0.752 174.938 176.000 -0.517 0.000 1.035 179 Q CA -0.571 54.977 55.803 -0.425 0.000 0.856 179 Q CB 2.261 30.718 28.738 -0.468 0.000 1.337 179 Q HN 0.539 nan 8.270 nan 0.000 0.450 180 T N 0.738 115.132 114.554 -0.265 0.000 2.792 180 T HA 0.645 4.995 4.350 0.000 0.000 0.280 180 T C -0.600 174.075 174.700 -0.041 0.000 0.990 180 T CA -0.639 61.373 62.100 -0.148 0.000 0.960 180 T CB 1.270 70.089 68.868 -0.081 0.000 0.939 180 T HN 0.543 nan 8.240 nan 0.000 0.439 181 A N 4.228 127.069 122.820 0.035 0.000 2.511 181 A HA 0.475 4.795 4.320 0.000 0.000 0.340 181 A C 0.312 177.916 177.584 0.033 0.000 1.396 181 A CA -0.925 51.171 52.037 0.098 0.000 0.887 181 A CB -0.093 19.025 19.000 0.197 0.000 1.145 181 A HN 0.754 nan 8.150 nan 0.000 0.497 182 N N 0.866 119.585 118.700 0.031 0.000 2.492 182 N HA 0.145 4.885 4.740 0.000 0.000 0.260 182 N C -0.130 175.399 175.510 0.032 0.000 1.215 182 N CA 0.097 53.159 53.050 0.020 0.000 0.923 182 N CB 1.273 39.772 38.487 0.019 0.000 1.092 182 N HN 0.284 nan 8.380 nan 0.000 0.448 183 V N 2.919 122.847 119.914 0.024 0.000 2.461 183 V HA 0.140 4.260 4.120 0.000 0.000 0.275 183 V C 0.462 176.578 176.094 0.035 0.000 1.047 183 V CA -0.201 62.120 62.300 0.036 0.000 0.955 183 V CB 0.624 32.465 31.823 0.030 0.000 0.988 183 V HN 0.440 nan 8.190 nan 0.000 0.471 184 K N 2.664 123.090 120.400 0.043 0.000 2.259 184 K HA 0.499 4.819 4.320 0.000 0.000 0.252 184 K C -0.312 176.311 176.600 0.039 0.000 0.936 184 K CA -0.557 55.753 56.287 0.038 0.000 0.810 184 K CB 2.027 34.552 32.500 0.040 0.000 1.143 184 K HN 0.554 nan 8.250 nan 0.000 0.427 185 T N 3.170 117.747 114.554 0.037 0.000 2.727 185 T HA 0.396 4.746 4.350 0.000 0.000 0.298 185 T C 0.562 175.291 174.700 0.048 0.000 0.942 185 T CA -0.393 61.730 62.100 0.039 0.000 0.997 185 T CB -0.084 68.805 68.868 0.034 0.000 0.917 185 T HN 0.282 nan 8.240 nan 0.000 0.487 186 I N 3.296 123.896 120.570 0.049 0.000 2.312 186 I HA 0.542 4.712 4.170 0.000 0.000 0.291 186 I C 0.324 176.492 176.117 0.085 0.000 1.031 186 I CA -0.549 60.787 61.300 0.059 0.000 1.293 186 I CB 0.875 38.897 38.000 0.037 0.000 1.403 186 I HN 0.593 nan 8.210 nan 0.000 0.484 187 A N 5.741 128.636 122.820 0.124 0.000 2.569 187 A HA 0.479 4.799 4.320 0.000 0.000 0.282 187 A C -0.654 177.098 177.584 0.281 0.000 1.165 187 A CA -0.580 51.559 52.037 0.170 0.000 0.747 187 A CB 0.336 19.412 19.000 0.127 0.000 1.215 187 A HN 0.901 nan 8.150 nan 0.000 0.431 188 H N 1.344 120.493 119.070 0.132 0.000 2.517 188 H HA 0.857 5.413 4.556 0.000 0.000 0.346 188 H C -0.407 175.050 175.328 0.215 0.000 1.222 188 H CA -0.596 55.502 56.048 0.084 0.000 1.314 188 H CB 1.124 30.850 29.762 -0.060 0.000 1.609 188 H HN 0.789 nan 8.280 nan 0.000 0.571 189 W N 0.204 121.181 121.300 -0.538 0.000 3.005 189 W HA 0.575 5.235 4.660 0.000 0.000 0.343 189 W C -2.517 173.814 176.519 -0.314 0.000 1.243 189 W CA -1.126 55.930 57.345 -0.481 0.000 1.186 189 W CB 0.467 29.803 29.460 -0.207 0.000 1.453 189 W HN 0.596 nan 8.180 nan 0.000 0.575 190 V N 1.467 121.413 119.914 0.054 0.000 2.777 190 V HA 0.201 4.321 4.120 0.000 0.000 0.306 190 V C -0.070 176.121 176.094 0.161 0.000 1.112 190 V CA -0.772 61.551 62.300 0.039 0.000 0.917 190 V CB 1.762 33.565 31.823 -0.032 0.000 1.018 190 V HN 0.612 nan 8.190 nan 0.000 0.426 191 Q N 1.725 121.635 119.800 0.184 0.000 2.407 191 Q HA 0.810 5.150 4.340 0.000 0.000 0.214 191 Q C -0.068 175.986 176.000 0.089 0.000 1.043 191 Q CA -0.061 55.834 55.803 0.153 0.000 0.983 191 Q CB 1.415 30.251 28.738 0.163 0.000 1.211 191 Q HN 1.018 nan 8.270 nan 0.000 0.564 192 A N 0.136 123.000 122.820 0.074 0.000 2.599 192 A HA 0.622 4.942 4.320 0.000 0.000 0.290 192 A C -1.101 176.512 177.584 0.048 0.000 1.101 192 A CA -0.748 51.324 52.037 0.059 0.000 0.674 192 A CB 1.216 20.250 19.000 0.057 0.000 1.277 192 A HN 0.673 nan 8.150 nan 0.000 0.419 193 S N -0.400 115.325 115.700 0.042 0.000 2.730 193 S HA 0.523 4.993 4.470 0.000 0.000 0.284 193 S C 0.973 175.590 174.600 0.028 0.000 1.153 193 S CA -0.256 57.962 58.200 0.030 0.000 0.995 193 S CB 1.236 64.451 63.200 0.025 0.000 1.058 193 S HN 0.873 nan 8.310 nan 0.000 0.552 194 R N 0.059 120.569 120.500 0.018 0.000 2.148 194 R HA -0.066 4.274 4.340 0.000 0.000 0.227 194 R C 1.255 177.567 176.300 0.019 0.000 1.103 194 R CA 0.981 57.090 56.100 0.016 0.000 0.983 194 R CB -0.207 30.095 30.300 0.003 0.000 0.874 194 R HN 0.615 nan 8.270 nan 0.000 0.451 195 Q N -0.205 119.606 119.800 0.019 0.000 2.515 195 Q HA -0.017 4.323 4.340 0.000 0.000 0.212 195 Q C 1.309 177.326 176.000 0.028 0.000 0.970 195 Q CA 0.607 56.422 55.803 0.019 0.000 0.941 195 Q CB 0.469 29.216 28.738 0.015 0.000 0.998 195 Q HN 0.255 nan 8.270 nan 0.000 0.518 196 V N -0.527 119.409 119.914 0.036 0.000 3.483 196 V HA 0.097 4.217 4.120 0.000 0.000 0.301 196 V C 1.400 177.522 176.094 0.047 0.000 1.389 196 V CA 0.407 62.737 62.300 0.050 0.000 1.101 196 V CB -0.055 31.805 31.823 0.063 0.000 0.971 196 V HN 0.204 nan 8.190 nan 0.000 0.434 197 M N -1.093 118.529 119.600 0.037 0.000 2.777 197 M HA 0.199 4.679 4.480 0.000 0.000 0.244 197 M C 1.564 177.882 176.300 0.029 0.000 1.457 197 M CA 0.836 56.157 55.300 0.034 0.000 1.174 197 M CB -0.421 32.200 32.600 0.034 0.000 1.321 197 M HN 0.227 nan 8.290 nan 0.000 0.546 198 D N 1.821 122.236 120.400 0.025 0.000 2.081 198 D HA -0.173 4.467 4.640 0.000 0.000 0.194 198 D C 1.350 177.662 176.300 0.020 0.000 0.986 198 D CA 1.990 56.002 54.000 0.021 0.000 0.837 198 D CB -0.211 40.599 40.800 0.017 0.000 0.985 198 D HN 0.409 nan 8.370 nan 0.000 0.448 199 D N 1.333 121.744 120.400 0.019 0.000 2.106 199 D HA -0.187 4.453 4.640 0.000 0.000 0.191 199 D C 1.100 177.412 176.300 0.020 0.000 0.997 199 D CA 1.573 55.583 54.000 0.017 0.000 0.834 199 D CB -0.476 40.333 40.800 0.014 0.000 0.956 199 D HN 0.190 nan 8.370 nan 0.000 0.448 200 A N 1.454 124.290 122.820 0.026 0.000 2.665 200 A HA -0.165 4.155 4.320 0.000 0.000 0.301 200 A C -0.727 176.873 177.584 0.027 0.000 1.509 200 A CA 1.045 53.100 52.037 0.031 0.000 0.789 200 A CB -1.765 17.252 19.000 0.029 0.000 1.024 200 A HN 0.510 nan 8.150 nan 0.000 0.460 201 P HA -0.014 nan 4.420 nan 0.000 0.219 201 P C 1.011 178.325 177.300 0.024 0.000 1.154 201 P CA 1.643 64.754 63.100 0.019 0.000 0.826 201 P CB -0.013 31.695 31.700 0.013 0.000 0.795 202 M N -3.796 115.823 119.600 0.032 0.000 2.227 202 M HA 0.207 4.687 4.480 0.000 0.000 0.422 202 M C 0.825 177.171 176.300 0.076 0.000 0.947 202 M CA 0.144 55.470 55.300 0.043 0.000 1.034 202 M CB -0.714 31.903 32.600 0.028 0.000 2.060 202 M HN -0.201 nan 8.290 nan 0.000 0.689 203 L N 2.214 123.482 121.223 0.076 0.000 2.395 203 L HA 0.143 4.483 4.340 0.000 0.000 0.218 203 L C 2.391 179.339 176.870 0.129 0.000 1.130 203 L CA 1.952 56.868 54.840 0.127 0.000 0.826 203 L CB -0.625 41.490 42.059 0.094 0.000 0.941 203 L HN 0.528 nan 8.230 nan 0.000 0.451 204 Q N -0.734 119.115 119.800 0.081 0.000 2.167 204 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 204 Q C 2.140 178.173 176.000 0.056 0.000 0.970 204 Q CA 1.788 57.626 55.803 0.059 0.000 0.855 204 Q CB -0.067 28.696 28.738 0.041 0.000 0.911 204 Q HN 0.643 nan 8.270 nan 0.000 0.438 205 S N -1.273 114.471 115.700 0.073 0.000 2.503 205 S HA -0.028 4.442 4.470 0.000 0.000 0.217 205 S C 1.645 176.300 174.600 0.092 0.000 0.999 205 S CA 0.189 58.429 58.200 0.066 0.000 0.914 205 S CB -0.483 62.753 63.200 0.059 0.000 0.782 205 S HN 0.529 nan 8.310 nan 0.000 0.520 206 Y N 2.997 123.306 120.300 0.015 0.000 2.184 206 Y HA 0.181 4.731 4.550 0.000 0.000 0.290 206 Y C 1.729 177.645 175.900 0.026 0.000 1.129 206 Y CA 0.788 58.897 58.100 0.015 0.000 1.144 206 Y CB -0.564 37.902 38.460 0.010 0.000 0.995 206 Y HN 0.197 nan 8.280 nan 0.000 0.513 207 I N 0.725 121.136 120.570 -0.264 0.000 2.423 207 I HA -0.329 3.841 4.170 0.000 0.000 0.254 207 I C 1.809 177.813 176.117 -0.188 0.000 1.151 207 I CA 1.074 62.189 61.300 -0.309 0.000 1.421 207 I CB -0.556 37.388 38.000 -0.093 0.000 1.079 207 I HN 0.309 nan 8.210 nan 0.000 0.431 208 N N 1.464 120.104 118.700 -0.099 0.000 2.039 208 N HA -0.153 4.587 4.740 0.000 0.000 0.193 208 N C 1.510 176.999 175.510 -0.035 0.000 1.044 208 N CA 1.347 54.374 53.050 -0.038 0.000 0.847 208 N CB -0.707 37.778 38.487 -0.004 0.000 1.030 208 N HN 0.361 nan 8.380 nan 0.000 0.422 209 N N 1.106 119.775 118.700 -0.051 0.000 2.430 209 N HA -0.107 4.633 4.740 0.000 0.000 0.186 209 N C 1.522 177.021 175.510 -0.018 0.000 1.032 209 N CA 0.590 53.628 53.050 -0.021 0.000 0.893 209 N CB 0.000 38.484 38.487 -0.006 0.000 0.957 209 N HN 0.243 nan 8.380 nan 0.000 0.442 210 R N 0.575 121.007 120.500 -0.113 0.000 2.080 210 R HA 0.166 4.506 4.340 0.000 0.000 0.222 210 R C 2.291 178.659 176.300 0.112 0.000 1.107 210 R CA 0.356 56.425 56.100 -0.051 0.000 0.980 210 R CB -0.666 29.491 30.300 -0.239 0.000 0.879 210 R HN 0.280 nan 8.270 nan 0.000 0.439 211 L N 0.193 121.480 121.223 0.106 0.000 2.179 211 L HA -0.004 4.336 4.340 0.000 0.000 0.208 211 L C 2.311 179.299 176.870 0.198 0.000 1.096 211 L CA 0.565 55.571 54.840 0.277 0.000 0.779 211 L CB -0.318 41.819 42.059 0.129 0.000 0.922 211 L HN 0.041 nan 8.230 nan 0.000 0.443 212 M N -1.225 118.441 119.600 0.109 0.000 2.358 212 M HA -0.209 4.271 4.480 0.000 0.000 0.264 212 M C 2.145 178.490 176.300 0.074 0.000 1.064 212 M CA 1.742 57.088 55.300 0.077 0.000 1.093 212 M CB -0.819 31.818 32.600 0.062 0.000 1.401 212 M HN 0.270 nan 8.290 nan 0.000 0.440 213 Y N 0.173 120.455 120.300 -0.031 0.000 2.396 213 Y HA 0.257 4.807 4.550 0.000 0.000 0.292 213 Y C 2.251 178.074 175.900 -0.128 0.000 1.128 213 Y CA 1.224 59.285 58.100 -0.065 0.000 1.194 213 Y CB -0.543 37.886 38.460 -0.052 0.000 1.124 213 Y HN 0.148 nan 8.280 nan 0.000 0.543 214 G N 0.968 109.641 108.800 -0.212 0.000 2.448 214 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 214 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 214 G C 1.646 175.983 174.900 -0.937 0.000 1.127 214 G CA 0.938 45.704 45.100 -0.556 0.000 0.766 214 G HN 0.483 nan 8.290 nan 0.000 0.552 215 L N 0.364 121.213 121.223 -0.623 0.000 2.141 215 L HA 0.112 4.452 4.340 0.000 0.000 0.209 215 L C 3.071 179.763 176.870 -0.296 0.000 1.094 215 L CA 1.202 55.824 54.840 -0.363 0.000 0.763 215 L CB -0.127 41.914 42.059 -0.030 0.000 0.908 215 L HN 0.281 nan 8.230 nan 0.000 0.437 216 A N -0.552 122.075 122.820 -0.322 0.000 2.066 216 A HA -0.139 4.181 4.320 0.000 0.000 0.218 216 A C 2.165 179.534 177.584 -0.357 0.000 1.157 216 A CA 1.057 52.919 52.037 -0.291 0.000 0.670 216 A CB -0.477 18.365 19.000 -0.264 0.000 0.804 216 A HN 0.512 nan 8.150 nan 0.000 0.453 217 L N -0.896 120.027 121.223 -0.498 0.000 2.044 217 L HA -0.093 4.247 4.340 0.000 0.000 0.205 217 L C 2.102 178.810 176.870 -0.270 0.000 1.075 217 L CA 1.347 55.936 54.840 -0.419 0.000 0.747 217 L CB -0.173 41.604 42.059 -0.470 0.000 0.903 217 L HN 0.124 nan 8.230 nan 0.000 0.435 218 K N 0.025 120.261 120.400 -0.275 0.000 2.362 218 K HA -0.196 4.124 4.320 0.000 0.000 0.200 218 K C 1.769 178.291 176.600 -0.131 0.000 1.046 218 K CA 0.967 57.147 56.287 -0.178 0.000 0.952 218 K CB -0.112 32.289 32.500 -0.166 0.000 0.753 218 K HN 0.516 nan 8.250 nan 0.000 0.466 219 E N 1.559 121.669 120.200 -0.150 0.000 2.072 219 E HA -0.176 4.174 4.350 0.000 0.000 0.191 219 E C 1.257 177.800 176.600 -0.094 0.000 0.985 219 E CA 1.056 57.393 56.400 -0.106 0.000 0.801 219 E CB 0.178 29.809 29.700 -0.116 0.000 0.750 219 E HN 0.341 nan 8.360 nan 0.000 0.452 220 E N -0.515 119.614 120.200 -0.119 0.000 2.268 220 E HA -0.100 4.250 4.350 0.000 0.000 0.195 220 E C 1.908 178.462 176.600 -0.077 0.000 0.995 220 E CA 0.649 56.989 56.400 -0.101 0.000 0.836 220 E CB -0.025 29.603 29.700 -0.119 0.000 0.763 220 E HN 0.392 nan 8.360 nan 0.000 0.491 221 G N 0.683 109.435 108.800 -0.080 0.000 2.464 221 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 221 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 221 G C 1.555 176.433 174.900 -0.036 0.000 1.138 221 G CA 0.159 45.224 45.100 -0.058 0.000 0.793 221 G HN 0.053 nan 8.290 nan 0.000 0.539 222 Q N -0.140 119.640 119.800 -0.032 0.000 2.250 222 Q HA 0.228 4.568 4.340 0.000 0.000 0.200 222 Q C 2.514 178.520 176.000 0.010 0.000 0.941 222 Q CA 0.329 56.127 55.803 -0.008 0.000 0.872 222 Q CB 0.013 28.748 28.738 -0.005 0.000 0.965 222 Q HN 0.472 nan 8.270 nan 0.000 0.480 223 L N 0.083 121.305 121.223 -0.002 0.000 2.554 223 L HA 0.033 4.373 4.340 0.000 0.000 0.226 223 L C 1.841 178.728 176.870 0.029 0.000 1.137 223 L CA 0.295 55.145 54.840 0.017 0.000 0.863 223 L CB 0.039 42.086 42.059 -0.020 0.000 0.985 223 L HN 0.157 nan 8.230 nan 0.000 0.451 224 L N -0.667 120.561 121.223 0.008 0.000 3.087 224 L HA 0.236 4.576 4.340 0.000 0.000 0.169 224 L C 0.796 177.673 176.870 0.011 0.000 1.276 224 L CA 0.569 55.415 54.840 0.011 0.000 0.865 224 L CB -0.069 41.979 42.059 -0.018 0.000 1.368 224 L HN 0.157 nan 8.230 nan 0.000 0.548 225 N N 1.602 120.300 118.700 -0.004 0.000 2.410 225 N HA 0.075 4.815 4.740 0.000 0.000 0.231 225 N C 0.288 175.794 175.510 -0.008 0.000 1.172 225 N CA 0.146 53.191 53.050 -0.007 0.000 0.849 225 N CB -0.140 38.339 38.487 -0.012 0.000 1.116 225 N HN 0.366 nan 8.380 nan 0.000 0.485 226 G N 0.161 108.960 108.800 -0.001 0.000 2.305 226 G HA2 -0.117 3.843 3.960 0.000 0.000 0.243 226 G HA3 -0.117 3.843 3.960 0.000 0.000 0.243 226 G C 0.874 175.770 174.900 -0.007 0.000 1.288 226 G CA -0.265 44.835 45.100 0.000 0.000 0.901 226 G HN 0.164 nan 8.290 nan 0.000 0.516 227 D N 1.762 122.158 120.400 -0.005 0.000 2.123 227 D HA -0.051 4.589 4.640 0.000 0.000 0.200 227 D C 2.210 178.505 176.300 -0.009 0.000 0.976 227 D CA 1.870 55.866 54.000 -0.007 0.000 0.831 227 D CB -0.062 40.736 40.800 -0.003 0.000 0.974 227 D HN 0.815 nan 8.370 nan 0.000 0.469 228 G N -0.062 108.736 108.800 -0.003 0.000 2.217 228 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 228 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 228 G C 0.611 175.512 174.900 0.000 0.000 0.990 228 G CA 0.809 45.907 45.100 -0.004 0.000 0.627 228 G HN 0.579 nan 8.290 nan 0.000 0.522 229 T N 0.411 114.966 114.554 0.002 0.000 2.889 229 T HA 0.620 4.970 4.350 0.000 0.000 0.291 229 T C 1.665 176.370 174.700 0.009 0.000 0.995 229 T CA 1.700 63.802 62.100 0.004 0.000 1.092 229 T CB 0.562 69.432 68.868 0.003 0.000 0.954 229 T HN 2.206 nan 8.240 nan 0.000 0.506 230 G N 4.856 113.661 108.800 0.009 0.000 2.622 230 G HA2 -0.265 3.695 3.960 0.000 0.000 0.307 230 G HA3 -0.265 3.695 3.960 0.000 0.000 0.307 230 G C 0.369 175.278 174.900 0.016 0.000 1.226 230 G CA 0.509 45.616 45.100 0.012 0.000 0.997 230 G HN 0.772 nan 8.290 nan 0.000 0.551 231 D N 2.436 122.848 120.400 0.020 0.000 2.336 231 D HA 0.120 4.760 4.640 0.000 0.000 0.228 231 D C 0.904 177.220 176.300 0.027 0.000 1.120 231 D CA 0.005 54.019 54.000 0.024 0.000 0.839 231 D CB -0.186 40.630 40.800 0.028 0.000 0.932 231 D HN 0.279 nan 8.370 nan 0.000 0.509 232 N N 0.596 119.311 118.700 0.025 0.000 2.413 232 N HA 0.318 5.058 4.740 0.000 0.000 0.266 232 N C 0.332 175.860 175.510 0.031 0.000 1.238 232 N CA -0.293 52.772 53.050 0.025 0.000 0.972 232 N CB 1.557 40.055 38.487 0.018 0.000 1.210 232 N HN -0.002 nan 8.380 nan 0.000 0.547 233 L N 0.551 121.795 121.223 0.035 0.000 2.358 233 L HA 0.326 4.666 4.340 0.000 0.000 0.268 233 L C 0.664 177.564 176.870 0.051 0.000 1.032 233 L CA -0.602 54.270 54.840 0.053 0.000 0.805 233 L CB 0.915 43.011 42.059 0.062 0.000 1.253 233 L HN 0.270 nan 8.230 nan 0.000 0.452 234 E N 0.842 121.085 120.200 0.073 0.000 2.130 234 E HA 0.290 4.640 4.350 0.000 0.000 0.284 234 E C -0.284 176.360 176.600 0.074 0.000 1.018 234 E CA -0.315 56.094 56.400 0.016 0.000 0.817 234 E CB 1.679 31.352 29.700 -0.044 0.000 1.078 234 E HN 0.730 nan 8.360 nan 0.000 0.396 235 G N 2.519 111.331 108.800 0.021 0.000 2.437 235 G HA2 0.246 4.206 3.960 0.000 0.000 0.319 235 G HA3 0.246 4.206 3.960 0.000 0.000 0.319 235 G C 1.123 176.056 174.900 0.055 0.000 1.158 235 G CA -0.552 44.600 45.100 0.086 0.000 0.899 235 G HN 0.552 nan 8.290 nan 0.000 0.502 236 L N 0.599 121.945 121.223 0.206 0.000 2.040 236 L HA -0.303 4.037 4.340 0.000 0.000 0.228 236 L C 2.635 179.548 176.870 0.072 0.000 1.092 236 L CA 1.664 56.632 54.840 0.214 0.000 0.805 236 L CB -0.370 41.846 42.059 0.261 0.000 0.905 236 L HN 0.483 nan 8.230 nan 0.000 0.443 237 N N -0.120 118.613 118.700 0.055 0.000 2.272 237 N HA -0.207 4.533 4.740 0.000 0.000 0.185 237 N C 1.784 177.279 175.510 -0.026 0.000 1.014 237 N CA 1.382 54.441 53.050 0.015 0.000 0.870 237 N CB -0.185 38.308 38.487 0.009 0.000 0.975 237 N HN 0.341 nan 8.380 nan 0.000 0.433 238 K N 0.861 121.229 120.400 -0.053 0.000 2.067 238 K HA 0.081 4.401 4.320 0.000 0.000 0.203 238 K C 1.750 178.287 176.600 -0.105 0.000 1.048 238 K CA 0.619 56.862 56.287 -0.073 0.000 0.954 238 K CB -0.198 32.256 32.500 -0.077 0.000 0.737 238 K HN -0.134 nan 8.250 nan 0.000 0.444 239 V N 1.774 121.577 119.914 -0.185 0.000 2.427 239 V HA 0.008 4.128 4.120 0.000 0.000 0.248 239 V C 1.303 177.335 176.094 -0.104 0.000 1.051 239 V CA 0.917 63.090 62.300 -0.212 0.000 1.048 239 V CB -1.144 30.402 31.823 -0.461 0.000 0.666 239 V HN 0.447 nan 8.190 nan 0.000 0.456 240 A N 0.615 123.395 122.820 -0.067 0.000 2.583 240 A HA 0.182 4.502 4.320 0.000 0.000 0.231 240 A C 0.690 178.260 177.584 -0.024 0.000 1.065 240 A CA 0.596 52.616 52.037 -0.028 0.000 0.760 240 A CB -0.303 18.697 19.000 -0.000 0.000 1.001 240 A HN 0.425 nan 8.150 nan 0.000 0.509 241 T N 1.689 116.235 114.554 -0.014 0.000 2.889 241 T HA 0.516 4.866 4.350 0.000 0.000 0.291 241 T C 0.685 175.389 174.700 0.007 0.000 0.995 241 T CA 0.370 62.463 62.100 -0.011 0.000 1.092 241 T CB 1.162 70.021 68.868 -0.015 0.000 0.954 241 T HN 1.129 nan 8.240 nan 0.000 0.506 242 A N 2.531 125.353 122.820 0.003 0.000 2.425 242 A HA 0.365 4.685 4.320 0.000 0.000 0.242 242 A C -0.151 177.474 177.584 0.069 0.000 1.077 242 A CA -0.408 51.643 52.037 0.024 0.000 0.781 242 A CB -0.196 18.808 19.000 0.006 0.000 1.020 242 A HN 0.810 nan 8.150 nan 0.000 0.494 243 Y N 0.904 121.191 120.300 -0.022 0.000 2.550 243 Y HA 0.176 4.726 4.550 0.000 0.000 0.343 243 Y C 0.372 176.286 175.900 0.024 0.000 1.245 243 Y CA 0.206 58.329 58.100 0.038 0.000 1.462 243 Y CB 0.586 39.093 38.460 0.079 0.000 1.340 243 Y HN 0.659 nan 8.280 nan 0.000 0.604 244 D N 3.601 123.522 120.400 -0.798 0.000 2.479 244 D HA 0.111 4.751 4.640 0.000 0.000 0.218 244 D C 0.690 176.587 176.300 -0.672 0.000 1.131 244 D CA 0.086 53.742 54.000 -0.574 0.000 0.916 244 D CB 0.741 41.304 40.800 -0.395 0.000 1.022 244 D HN 0.802 nan 8.370 nan 0.000 0.515 245 T N 0.925 115.301 114.554 -0.295 0.000 2.751 245 T HA -0.250 4.100 4.350 0.000 0.000 0.268 245 T C 1.915 176.552 174.700 -0.104 0.000 1.045 245 T CA 1.839 63.889 62.100 -0.083 0.000 1.142 245 T CB -0.161 68.711 68.868 0.007 0.000 0.851 245 T HN 0.512 nan 8.240 nan 0.000 0.474 246 S N 1.487 117.099 115.700 -0.146 0.000 2.469 246 S HA 0.035 4.505 4.470 0.000 0.000 0.238 246 S C 1.908 176.417 174.600 -0.152 0.000 0.998 246 S CA 0.568 58.699 58.200 -0.115 0.000 0.957 246 S CB -0.744 62.397 63.200 -0.098 0.000 0.764 246 S HN 0.512 nan 8.310 nan 0.000 0.514 247 L N 0.803 121.882 121.223 -0.240 0.000 2.313 247 L HA 0.092 4.432 4.340 0.000 0.000 0.214 247 L C 0.454 177.029 176.870 -0.491 0.000 1.119 247 L CA 0.087 54.712 54.840 -0.357 0.000 0.809 247 L CB -0.744 41.088 42.059 -0.378 0.000 0.933 247 L HN 0.258 nan 8.230 nan 0.000 0.449 248 N N 1.251 119.835 118.700 -0.193 0.000 2.454 248 N HA 0.291 5.031 4.740 0.000 0.000 0.254 248 N C -0.172 175.326 175.510 -0.019 0.000 1.228 248 N CA 0.342 53.380 53.050 -0.021 0.000 0.900 248 N CB 1.052 39.619 38.487 0.132 0.000 1.089 248 N HN 0.094 nan 8.380 nan 0.000 0.449 249 A N 0.713 123.570 122.820 0.062 0.000 2.423 249 A HA 0.559 4.879 4.320 0.000 0.000 0.304 249 A C -0.297 177.330 177.584 0.071 0.000 1.104 249 A CA -0.798 51.270 52.037 0.051 0.000 0.757 249 A CB 0.555 19.588 19.000 0.055 0.000 1.313 249 A HN 0.521 nan 8.150 nan 0.000 0.423 250 T N 1.261 115.844 114.554 0.048 0.000 2.750 250 T HA 0.374 4.724 4.350 0.000 0.000 0.277 250 T C 1.204 175.937 174.700 0.055 0.000 0.996 250 T CA 1.424 63.552 62.100 0.047 0.000 1.195 250 T CB -0.345 68.542 68.868 0.031 0.000 0.963 250 T HN 2.263 nan 8.240 nan 0.000 0.516 251 G N 3.083 111.921 108.800 0.064 0.000 2.272 251 G HA2 -0.183 3.777 3.960 0.000 0.000 0.280 251 G HA3 -0.183 3.777 3.960 0.000 0.000 0.280 251 G C -0.303 174.644 174.900 0.078 0.000 1.067 251 G CA -0.475 44.663 45.100 0.064 0.000 0.902 251 G HN 0.766 nan 8.290 nan 0.000 0.500 252 D N 0.179 120.645 120.400 0.110 0.000 2.294 252 D HA 0.590 5.230 4.640 0.000 0.000 0.250 252 D C 1.344 177.720 176.300 0.127 0.000 1.058 252 D CA 0.683 54.759 54.000 0.126 0.000 0.950 252 D CB 1.277 42.199 40.800 0.204 0.000 1.158 252 D HN 0.433 nan 8.370 nan 0.000 0.453 253 T N -1.811 112.815 114.554 0.120 0.000 2.824 253 T HA 0.291 4.641 4.350 0.000 0.000 0.277 253 T C 1.325 176.154 174.700 0.214 0.000 0.975 253 T CA -0.620 61.571 62.100 0.151 0.000 0.966 253 T CB 1.197 70.157 68.868 0.155 0.000 1.054 253 T HN 0.237 nan 8.240 nan 0.000 0.533 254 R N 0.344 121.002 120.500 0.265 0.000 2.105 254 R HA -0.066 4.274 4.340 0.000 0.000 0.239 254 R C 2.704 179.258 176.300 0.424 0.000 1.135 254 R CA 1.291 57.646 56.100 0.425 0.000 0.967 254 R CB -0.994 29.506 30.300 0.334 0.000 0.861 254 R HN 0.807 nan 8.270 nan 0.000 0.442 255 A N 1.629 124.700 122.820 0.419 0.000 1.877 255 A HA -0.201 4.119 4.320 0.000 0.000 0.216 255 A C 1.737 179.550 177.584 0.381 0.000 1.186 255 A CA 1.607 54.055 52.037 0.685 0.000 0.620 255 A CB -0.441 19.067 19.000 0.847 0.000 0.822 255 A HN 0.193 nan 8.150 nan 0.000 0.443 256 D N -0.066 120.395 120.400 0.101 0.000 2.158 256 D HA -0.170 4.471 4.640 0.000 0.000 0.197 256 D C 1.901 177.992 176.300 -0.349 0.000 0.995 256 D CA 1.419 55.298 54.000 -0.202 0.000 0.846 256 D CB -0.195 40.551 40.800 -0.089 0.000 0.941 256 D HN 0.527 nan 8.370 nan 0.000 0.456 257 I N 1.004 121.557 120.570 -0.028 0.000 2.090 257 I HA -0.254 3.916 4.170 0.000 0.000 0.236 257 I C 2.510 178.544 176.117 -0.138 0.000 1.064 257 I CA 0.823 62.118 61.300 -0.008 0.000 1.324 257 I CB -0.283 37.626 38.000 -0.152 0.000 1.044 257 I HN -0.048 nan 8.210 nan 0.000 0.399 258 I N 1.010 121.509 120.570 -0.118 0.000 2.381 258 I HA -0.328 3.842 4.170 0.000 0.000 0.255 258 I C 2.711 179.004 176.117 0.294 0.000 1.140 258 I CA 1.204 62.491 61.300 -0.023 0.000 1.404 258 I CB -0.590 37.540 38.000 0.216 0.000 1.075 258 I HN 0.249 nan 8.210 nan 0.000 0.433 259 A N 0.563 123.414 122.820 0.052 0.000 1.841 259 A HA -0.206 4.114 4.320 0.000 0.000 0.214 259 A C 2.210 179.790 177.584 -0.007 0.000 1.195 259 A CA 1.422 53.293 52.037 -0.277 0.000 0.611 259 A CB -0.860 17.694 19.000 -0.744 0.000 0.835 259 A HN 0.371 nan 8.150 nan 0.000 0.443 260 H N 0.100 119.231 119.070 0.102 0.000 2.319 260 H HA -0.153 4.403 4.556 0.000 0.000 0.297 260 H C 2.549 178.078 175.328 0.335 0.000 1.097 260 H CA 1.560 57.752 56.048 0.239 0.000 1.285 260 H CB -0.932 29.018 29.762 0.313 0.000 1.368 260 H HN 0.513 nan 8.280 nan 0.000 0.495 261 A N 1.310 124.392 122.820 0.436 0.000 1.892 261 A HA -0.165 4.155 4.320 0.000 0.000 0.218 261 A C 2.732 180.469 177.584 0.254 0.000 1.188 261 A CA 1.755 54.012 52.037 0.366 0.000 0.631 261 A CB -0.973 18.084 19.000 0.094 0.000 0.822 261 A HN 0.354 nan 8.150 nan 0.000 0.447 262 I N -1.720 118.990 120.570 0.234 0.000 2.335 262 I HA -0.275 3.895 4.170 0.000 0.000 0.251 262 I C 2.477 178.716 176.117 0.204 0.000 1.129 262 I CA 1.778 63.205 61.300 0.211 0.000 1.402 262 I CB -0.434 37.714 38.000 0.247 0.000 1.069 262 I HN 0.601 nan 8.210 nan 0.000 0.424 263 Y N 1.840 122.214 120.300 0.122 0.000 2.153 263 Y HA -0.282 4.268 4.550 0.000 0.000 0.289 263 Y C 2.637 178.587 175.900 0.084 0.000 1.127 263 Y CA 1.751 59.905 58.100 0.091 0.000 1.131 263 Y CB -0.795 37.717 38.460 0.087 0.000 0.995 263 Y HN 0.137 nan 8.280 nan 0.000 0.505 264 Q N -0.008 119.640 119.800 -0.254 0.000 2.268 264 Q HA -0.176 4.164 4.340 0.000 0.000 0.210 264 Q C 1.818 177.668 176.000 -0.250 0.000 0.988 264 Q CA 2.397 57.983 55.803 -0.363 0.000 0.883 264 Q CB -0.292 28.407 28.738 -0.065 0.000 0.911 264 Q HN 0.452 nan 8.270 nan 0.000 0.430 265 V N -0.185 119.667 119.914 -0.104 0.000 2.809 265 V HA -0.170 3.950 4.120 0.000 0.000 0.256 265 V C 1.992 178.067 176.094 -0.030 0.000 1.080 265 V CA 1.870 64.147 62.300 -0.038 0.000 1.102 265 V CB -0.542 31.291 31.823 0.017 0.000 0.705 265 V HN 0.420 nan 8.190 nan 0.000 0.475 266 T N -0.417 114.075 114.554 -0.103 0.000 2.942 266 T HA -0.112 4.238 4.350 0.000 0.000 0.265 266 T C 1.702 176.340 174.700 -0.103 0.000 1.062 266 T CA 0.931 63.004 62.100 -0.044 0.000 1.139 266 T CB -0.168 68.732 68.868 0.054 0.000 0.883 266 T HN 0.550 nan 8.240 nan 0.000 0.468 267 E N 1.247 121.291 120.200 -0.260 0.000 2.401 267 E HA -0.096 4.254 4.350 0.000 0.000 0.199 267 E C 2.213 178.726 176.600 -0.145 0.000 1.023 267 E CA 0.966 57.229 56.400 -0.229 0.000 0.859 267 E CB -0.009 29.509 29.700 -0.302 0.000 0.780 267 E HN 0.544 nan 8.360 nan 0.000 0.523 268 S N -0.168 115.517 115.700 -0.025 0.000 2.470 268 S HA -0.046 4.424 4.470 0.000 0.000 0.222 268 S C 0.792 175.554 174.600 0.270 0.000 1.024 268 S CA 0.565 58.848 58.200 0.139 0.000 0.931 268 S CB 0.416 63.739 63.200 0.204 0.000 0.791 268 S HN 0.154 nan 8.310 nan 0.000 0.513 269 E N -0.994 119.285 120.200 0.131 0.000 3.424 269 E HA -0.069 4.281 4.350 0.000 0.000 0.327 269 E C -1.272 175.174 176.600 -0.256 0.000 0.851 269 E CA 0.349 56.730 56.400 -0.032 0.000 1.165 269 E CB -1.963 27.712 29.700 -0.040 0.000 1.573 269 E HN 0.635 nan 8.360 nan 0.000 0.399 270 F N -0.855 119.115 119.950 0.034 0.000 2.613 270 F HA 0.616 5.143 4.527 0.000 0.000 0.314 270 F C 0.729 176.542 175.800 0.021 0.000 1.075 270 F CA -0.777 57.241 58.000 0.031 0.000 0.945 270 F CB 1.909 40.923 39.000 0.024 0.000 1.310 270 F HN -0.215 nan 8.300 nan 0.000 0.467 271 S N 0.944 116.777 115.700 0.221 0.000 2.584 271 S HA 0.668 5.138 4.470 0.000 0.000 0.273 271 S C 0.054 174.726 174.600 0.121 0.000 1.311 271 S CA -0.722 57.563 58.200 0.142 0.000 1.034 271 S CB 1.268 64.537 63.200 0.114 0.000 0.939 271 S HN 0.764 nan 8.310 nan 0.000 0.513 272 A N 1.555 124.434 122.820 0.098 0.000 2.406 272 A HA 0.450 4.770 4.320 0.000 0.000 0.243 272 A C 1.237 178.874 177.584 0.089 0.000 1.082 272 A CA -0.061 52.017 52.037 0.068 0.000 0.786 272 A CB 0.257 19.315 19.000 0.096 0.000 1.029 272 A HN 0.792 nan 8.150 nan 0.000 0.495 273 S N -0.201 115.560 115.700 0.101 0.000 2.613 273 S HA 0.483 4.953 4.470 0.000 0.000 0.235 273 S C 0.644 175.366 174.600 0.202 0.000 1.073 273 S CA 0.984 59.282 58.200 0.163 0.000 0.899 273 S CB 0.018 63.344 63.200 0.211 0.000 0.818 273 S HN 1.945 nan 8.310 nan 0.000 0.484 274 G N 0.391 109.366 108.800 0.292 0.000 2.506 274 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 274 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 274 G C -2.008 173.034 174.900 0.237 0.000 1.425 274 G CA -0.795 44.425 45.100 0.201 0.000 0.788 274 G HN 0.276 nan 8.290 nan 0.000 0.490 275 I N 0.615 121.213 120.570 0.047 0.000 2.418 275 I HA 0.387 4.557 4.170 0.000 0.000 0.287 275 I C -0.466 175.621 176.117 -0.050 0.000 1.008 275 I CA -1.064 60.252 61.300 0.025 0.000 1.104 275 I CB 2.199 40.132 38.000 -0.112 0.000 1.264 275 I HN 0.120 nan 8.210 nan 0.000 0.438 276 V N 7.588 127.523 119.914 0.036 0.000 2.288 276 V HA 0.407 4.527 4.120 0.000 0.000 0.266 276 V C 0.181 176.314 176.094 0.065 0.000 1.048 276 V CA -0.209 62.078 62.300 -0.022 0.000 0.842 276 V CB 0.672 32.470 31.823 -0.042 0.000 1.064 276 V HN 0.515 nan 8.190 nan 0.000 0.472 277 L N 3.047 124.284 121.223 0.024 0.000 2.304 277 L HA 0.623 4.963 4.340 0.000 0.000 0.268 277 L C 0.333 177.256 176.870 0.088 0.000 1.010 277 L CA -0.782 54.129 54.840 0.118 0.000 0.813 277 L CB 1.553 43.691 42.059 0.131 0.000 1.315 277 L HN 0.449 nan 8.230 nan 0.000 0.445 278 N N 0.800 119.573 118.700 0.122 0.000 2.444 278 N HA 0.174 4.914 4.740 0.000 0.000 0.271 278 N C -2.066 173.517 175.510 0.123 0.000 1.069 278 N CA -1.648 51.455 53.050 0.087 0.000 0.965 278 N CB 1.965 40.495 38.487 0.072 0.000 1.092 278 N HN 0.218 nan 8.380 nan 0.000 0.476 279 P HA -0.248 nan 4.420 nan 0.000 0.222 279 P C 1.295 178.732 177.300 0.228 0.000 1.157 279 P CA 1.546 64.754 63.100 0.180 0.000 0.905 279 P CB 0.281 32.021 31.700 0.065 0.000 0.792 280 R N -0.616 119.956 120.500 0.120 0.000 2.066 280 R HA -0.106 4.234 4.340 0.000 0.000 0.232 280 R C 1.873 178.219 176.300 0.078 0.000 1.131 280 R CA 1.645 57.796 56.100 0.085 0.000 0.955 280 R CB -1.119 29.197 30.300 0.027 0.000 0.851 280 R HN 0.250 nan 8.270 nan 0.000 0.432 281 D N -0.157 120.259 120.400 0.027 0.000 2.104 281 D HA -0.268 4.372 4.640 0.000 0.000 0.194 281 D C 1.640 177.934 176.300 -0.011 0.000 0.994 281 D CA 0.986 54.935 54.000 -0.085 0.000 0.830 281 D CB -0.566 40.118 40.800 -0.194 0.000 0.959 281 D HN 0.430 nan 8.370 nan 0.000 0.452 282 W N 1.435 122.692 121.300 -0.072 0.000 2.338 282 W HA -0.294 4.366 4.660 0.000 0.000 0.304 282 W C 2.282 178.734 176.519 -0.112 0.000 1.212 282 W CA 1.606 58.892 57.345 -0.097 0.000 1.264 282 W CB -0.397 29.056 29.460 -0.012 0.000 1.142 282 W HN 0.150 nan 8.180 nan 0.000 0.512 283 H N 0.856 119.748 119.070 -0.297 0.000 2.319 283 H HA -0.177 4.379 4.556 0.000 0.000 0.299 283 H C 2.055 177.121 175.328 -0.438 0.000 1.092 283 H CA 2.570 58.338 56.048 -0.466 0.000 1.302 283 H CB -0.648 29.023 29.762 -0.150 0.000 1.373 283 H HN -0.014 nan 8.280 nan 0.000 0.497 284 N N -0.033 118.524 118.700 -0.237 0.000 2.381 284 N HA -0.087 4.653 4.740 0.000 0.000 0.182 284 N C 1.853 177.202 175.510 -0.269 0.000 1.025 284 N CA 1.116 54.036 53.050 -0.216 0.000 0.888 284 N CB 0.087 38.514 38.487 -0.100 0.000 0.965 284 N HN 0.488 nan 8.380 nan 0.000 0.438 285 I N 0.521 120.871 120.570 -0.367 0.000 2.333 285 I HA -0.108 4.062 4.170 0.000 0.000 0.246 285 I C 2.267 178.104 176.117 -0.466 0.000 1.106 285 I CA 0.459 61.564 61.300 -0.325 0.000 1.411 285 I CB -0.201 37.623 38.000 -0.292 0.000 1.082 285 I HN -0.006 nan 8.210 nan 0.000 0.420 286 A N 0.969 123.228 122.820 -0.936 0.000 1.933 286 A HA -0.092 4.228 4.320 0.000 0.000 0.218 286 A C 2.027 179.390 177.584 -0.368 0.000 1.175 286 A CA 1.191 52.721 52.037 -0.844 0.000 0.628 286 A CB -0.738 17.509 19.000 -1.256 0.000 0.814 286 A HN 0.419 nan 8.150 nan 0.000 0.444 287 L N 0.171 121.155 121.223 -0.398 0.000 2.682 287 L HA 0.197 4.537 4.340 0.000 0.000 0.240 287 L C 0.030 176.995 176.870 0.158 0.000 1.178 287 L CA -0.437 54.334 54.840 -0.115 0.000 0.970 287 L CB -0.569 41.342 42.059 -0.247 0.000 1.179 287 L HN 0.292 nan 8.230 nan 0.000 0.435 288 L N 0.879 122.167 121.223 0.109 0.000 2.456 288 L HA 0.121 4.461 4.340 0.000 0.000 0.272 288 L C 0.261 177.174 176.870 0.072 0.000 1.189 288 L CA 0.557 55.457 54.840 0.099 0.000 0.846 288 L CB 0.636 42.783 42.059 0.147 0.000 1.111 288 L HN 0.200 nan 8.230 nan 0.000 0.475 289 K N 1.141 121.515 120.400 -0.044 0.000 2.395 289 K HA 0.355 4.675 4.320 0.000 0.000 0.247 289 K C -1.092 175.455 176.600 -0.088 0.000 0.973 289 K CA -0.939 55.253 56.287 -0.159 0.000 0.828 289 K CB 1.823 34.149 32.500 -0.289 0.000 1.272 289 K HN 0.542 nan 8.250 nan 0.000 0.439 290 D N -0.518 119.823 120.400 -0.097 0.000 2.496 290 D HA 0.080 4.720 4.640 0.000 0.000 0.283 290 D C 0.472 176.732 176.300 -0.066 0.000 1.214 290 D CA -0.357 53.605 54.000 -0.063 0.000 1.089 290 D CB 0.236 41.003 40.800 -0.055 0.000 1.141 290 D HN 0.253 nan 8.370 nan 0.000 0.580 291 N N -0.954 117.717 118.700 -0.049 0.000 2.457 291 N HA -0.080 4.660 4.740 0.000 0.000 0.180 291 N C 1.044 176.524 175.510 -0.050 0.000 1.050 291 N CA 0.448 53.472 53.050 -0.044 0.000 0.906 291 N CB 0.141 38.609 38.487 -0.030 0.000 0.968 291 N HN 0.453 nan 8.380 nan 0.000 0.445 292 E N -0.370 119.796 120.200 -0.057 0.000 2.190 292 E HA 0.084 4.434 4.350 0.000 0.000 0.191 292 E C 1.064 177.618 176.600 -0.077 0.000 0.978 292 E CA 0.880 57.246 56.400 -0.057 0.000 0.839 292 E CB 0.064 29.734 29.700 -0.049 0.000 0.787 292 E HN 0.335 nan 8.360 nan 0.000 0.473 293 G N -0.429 108.304 108.800 -0.111 0.000 2.227 293 G HA2 -0.153 3.807 3.960 0.000 0.000 0.168 293 G HA3 -0.153 3.807 3.960 0.000 0.000 0.168 293 G C -0.047 174.705 174.900 -0.247 0.000 1.006 293 G CA -0.252 44.749 45.100 -0.165 0.000 0.684 293 G HN -0.012 nan 8.290 nan 0.000 0.489 294 R N 0.011 120.402 120.500 -0.182 0.000 2.641 294 R HA 0.477 4.817 4.340 0.000 0.000 0.269 294 R C -0.231 175.934 176.300 -0.226 0.000 1.074 294 R CA -0.420 55.584 56.100 -0.160 0.000 1.133 294 R CB 0.095 30.356 30.300 -0.066 0.000 1.029 294 R HN 0.297 nan 8.270 nan 0.000 0.488 295 Y N 0.999 121.280 120.300 -0.032 0.000 2.301 295 Y HA 0.041 4.591 4.550 0.000 0.000 0.325 295 Y C 1.771 177.651 175.900 -0.033 0.000 1.203 295 Y CA -0.544 57.535 58.100 -0.034 0.000 1.255 295 Y CB 0.768 39.202 38.460 -0.043 0.000 1.232 295 Y HN 0.302 nan 8.280 nan 0.000 0.501 296 I N 0.841 121.515 120.570 0.175 0.000 2.244 296 I HA -0.178 3.992 4.170 0.000 0.000 0.231 296 I C 0.779 176.875 176.117 -0.035 0.000 1.065 296 I CA 0.784 62.101 61.300 0.029 0.000 1.358 296 I CB -0.916 37.095 38.000 0.018 0.000 1.130 296 I HN 0.441 nan 8.210 nan 0.000 0.411 297 F N 2.415 122.390 119.950 0.042 0.000 2.670 297 F HA 0.298 4.825 4.527 0.000 0.000 0.345 297 F C 1.564 177.364 175.800 -0.001 0.000 1.303 297 F CA 0.356 58.374 58.000 0.030 0.000 1.172 297 F CB -1.118 37.870 39.000 -0.020 0.000 1.602 297 F HN 0.408 nan 8.300 nan 0.000 0.679 298 G N 1.366 110.227 108.800 0.101 0.000 2.296 298 G HA2 -0.010 3.950 3.960 0.000 0.000 0.282 298 G HA3 -0.010 3.950 3.960 0.000 0.000 0.282 298 G C 0.861 175.780 174.900 0.032 0.000 1.014 298 G CA 0.412 45.552 45.100 0.068 0.000 0.812 298 G HN 1.441 nan 8.290 nan 0.000 0.508 299 G N -1.135 107.688 108.800 0.038 0.000 2.484 299 G HA2 0.034 3.994 3.960 0.000 0.000 0.225 299 G HA3 0.034 3.994 3.960 0.000 0.000 0.225 299 G C -0.686 174.034 174.900 -0.300 0.000 1.250 299 G CA 0.518 45.581 45.100 -0.063 0.000 0.926 299 G HN 0.832 nan 8.290 nan 0.000 0.581 300 P HA 0.050 nan 4.420 nan 0.000 0.214 300 P C 0.787 177.839 177.300 -0.413 0.000 1.163 300 P CA 1.345 64.092 63.100 -0.587 0.000 0.881 300 P CB -0.271 31.066 31.700 -0.605 0.000 0.775 301 Q N 1.608 121.247 119.800 -0.268 0.000 2.242 301 Q HA 0.195 4.535 4.340 0.000 0.000 0.284 301 Q C -0.725 175.203 176.000 -0.121 0.000 1.130 301 Q CA 0.441 56.136 55.803 -0.180 0.000 0.940 301 Q CB -0.297 28.393 28.738 -0.080 0.000 1.146 301 Q HN 0.183 nan 8.270 nan 0.000 0.388 302 A N 6.333 129.062 122.820 -0.152 0.000 3.455 302 A HA 0.381 4.701 4.320 0.000 0.000 0.225 302 A C -1.372 176.372 177.584 0.267 0.000 1.052 302 A CA -0.580 51.491 52.037 0.056 0.000 1.005 302 A CB -0.062 18.952 19.000 0.023 0.000 1.318 302 A HN 0.733 nan 8.150 nan 0.000 0.639 303 F N 0.637 120.685 119.950 0.164 0.000 2.375 303 F HA 0.551 5.078 4.527 0.000 0.000 0.361 303 F C 1.178 177.032 175.800 0.091 0.000 1.117 303 F CA 0.110 58.211 58.000 0.168 0.000 1.037 303 F CB 2.085 41.155 39.000 0.116 0.000 1.192 303 F HN 0.351 nan 8.300 nan 0.000 0.452 304 T N 0.469 115.204 114.554 0.302 0.000 5.330 304 T HA -0.132 4.218 4.350 0.000 0.000 0.267 304 T C -0.012 174.683 174.700 -0.008 0.000 2.200 304 T CA 0.235 62.380 62.100 0.074 0.000 2.586 304 T CB -1.208 67.696 68.868 0.060 0.000 0.361 304 T HN 0.517 nan 8.240 nan 0.000 0.234 305 S N 2.952 118.669 115.700 0.030 0.000 3.298 305 S HA -0.170 4.300 4.470 0.000 0.000 0.273 305 S C 0.348 174.693 174.600 -0.426 0.000 0.804 305 S CA 1.409 59.348 58.200 -0.435 0.000 1.369 305 S CB -1.146 61.650 63.200 -0.672 0.000 0.993 305 S HN 1.064 nan 8.310 nan 0.000 0.449 306 N N 0.584 119.117 118.700 -0.278 0.000 3.255 306 N HA 0.425 5.165 4.740 0.000 0.000 0.359 306 N C 0.105 175.502 175.510 -0.189 0.000 1.463 306 N CA -1.608 51.325 53.050 -0.195 0.000 0.695 306 N CB -0.364 38.082 38.487 -0.069 0.000 1.581 306 N HN 0.229 nan 8.380 nan 0.000 0.622 307 I N -0.168 120.356 120.570 -0.075 0.000 2.753 307 I HA -0.240 3.930 4.170 0.000 0.000 0.131 307 I C 0.428 176.555 176.117 0.017 0.000 0.886 307 I CA 0.545 61.841 61.300 -0.007 0.000 2.774 307 I CB -0.975 37.057 38.000 0.054 0.000 0.577 307 I HN 0.418 nan 8.210 nan 0.000 0.361 308 M N 6.541 126.054 119.600 -0.145 0.000 2.365 308 M HA 0.120 4.600 4.480 0.000 0.000 0.350 308 M C -0.862 175.303 176.300 -0.225 0.000 1.274 308 M CA -0.142 55.002 55.300 -0.259 0.000 1.252 308 M CB 0.106 32.268 32.600 -0.730 0.000 1.297 308 M HN 0.474 nan 8.290 nan 0.000 0.438 309 W N 2.872 124.342 121.300 0.283 0.000 3.977 309 W HA -0.147 4.513 4.660 0.000 0.000 0.380 309 W C 0.726 177.308 176.519 0.105 0.000 1.474 309 W CA 0.918 58.362 57.345 0.166 0.000 0.756 309 W CB -2.726 26.826 29.460 0.153 0.000 2.630 309 W HN 1.034 nan 8.180 nan 0.000 1.233 310 G N -0.415 108.533 108.800 0.247 0.000 2.168 310 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 310 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 310 G C -0.112 174.861 174.900 0.122 0.000 0.997 310 G CA 0.446 45.641 45.100 0.159 0.000 0.708 310 G HN 0.475 nan 8.290 nan 0.000 0.520 311 L N -0.222 121.058 121.223 0.095 0.000 2.439 311 L HA 0.381 4.721 4.340 0.000 0.000 0.270 311 L C -2.483 174.354 176.870 -0.054 0.000 0.972 311 L CA -2.329 52.538 54.840 0.045 0.000 0.836 311 L CB 2.667 44.780 42.059 0.090 0.000 1.255 311 L HN -0.198 nan 8.230 nan 0.000 0.404 312 P HA -0.045 nan 4.420 nan 0.000 0.262 312 P C -0.316 176.867 177.300 -0.195 0.000 1.182 312 P CA 0.016 63.043 63.100 -0.122 0.000 0.761 312 P CB 0.569 32.225 31.700 -0.074 0.000 0.795 313 V N 2.486 122.196 119.914 -0.340 0.000 2.326 313 V HA 0.240 4.360 4.120 0.000 0.000 0.254 313 V C 0.217 176.056 176.094 -0.426 0.000 1.022 313 V CA -1.164 60.876 62.300 -0.433 0.000 1.074 313 V CB 0.200 31.594 31.823 -0.715 0.000 1.305 313 V HN 0.407 nan 8.190 nan 0.000 0.506 314 V N 1.771 121.515 119.914 -0.284 0.000 2.717 314 V HA 0.213 4.333 4.120 0.000 0.000 0.302 314 V C -1.950 174.012 176.094 -0.219 0.000 1.097 314 V CA -0.004 62.154 62.300 -0.238 0.000 1.262 314 V CB -0.100 31.595 31.823 -0.213 0.000 0.846 314 V HN 0.772 nan 8.190 nan 0.000 0.485 315 P HA 0.480 nan 4.420 nan 0.000 0.295 315 P C -0.758 176.491 177.300 -0.085 0.000 1.397 315 P CA -0.144 62.887 63.100 -0.114 0.000 0.903 315 P CB 1.233 32.882 31.700 -0.085 0.000 1.028 316 T N 2.789 117.306 114.554 -0.061 0.000 3.109 316 T HA 0.234 4.584 4.350 0.000 0.000 0.311 316 T C 0.725 175.407 174.700 -0.030 0.000 1.011 316 T CA -0.762 61.305 62.100 -0.056 0.000 1.026 316 T CB 1.465 70.288 68.868 -0.075 0.000 1.047 316 T HN 0.177 nan 8.240 nan 0.000 0.448 317 K N 1.410 121.797 120.400 -0.021 0.000 2.616 317 K HA 0.106 4.426 4.320 0.000 0.000 0.192 317 K C 2.061 178.650 176.600 -0.019 0.000 1.031 317 K CA 0.258 56.540 56.287 -0.008 0.000 1.004 317 K CB -0.108 32.389 32.500 -0.006 0.000 0.810 317 K HN 0.651 nan 8.250 nan 0.000 0.497 318 A N 1.396 124.195 122.820 -0.035 0.000 1.940 318 A HA -0.193 4.127 4.320 0.000 0.000 0.219 318 A C 1.447 179.014 177.584 -0.028 0.000 1.176 318 A CA 1.003 53.012 52.037 -0.046 0.000 0.631 318 A CB -0.230 18.731 19.000 -0.066 0.000 0.814 318 A HN 0.304 nan 8.150 nan 0.000 0.446 319 Q N 0.508 120.298 119.800 -0.017 0.000 2.296 319 Q HA 0.509 4.849 4.340 0.000 0.000 0.263 319 Q C -0.007 176.005 176.000 0.021 0.000 1.026 319 Q CA 0.387 56.195 55.803 0.008 0.000 0.912 319 Q CB 0.337 29.091 28.738 0.026 0.000 1.198 319 Q HN 0.514 nan 8.270 nan 0.000 0.407 320 A N 3.901 126.732 122.820 0.019 0.000 2.587 320 A HA 0.389 4.709 4.320 0.000 0.000 0.233 320 A C 0.177 177.787 177.584 0.044 0.000 1.049 320 A CA 0.373 52.423 52.037 0.022 0.000 0.754 320 A CB -0.272 18.737 19.000 0.015 0.000 0.977 320 A HN 1.002 nan 8.150 nan 0.000 0.509 321 A N 1.678 124.520 122.820 0.037 0.000 2.531 321 A HA 0.489 4.809 4.320 0.000 0.000 0.236 321 A C 1.742 179.368 177.584 0.070 0.000 1.062 321 A CA 0.803 52.867 52.037 0.045 0.000 0.760 321 A CB -0.626 18.390 19.000 0.026 0.000 0.995 321 A HN 2.810 nan 8.150 nan 0.000 0.501 322 G N 1.523 110.381 108.800 0.096 0.000 2.184 322 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 322 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 322 G C 0.402 175.479 174.900 0.296 0.000 0.975 322 G CA 0.749 45.957 45.100 0.181 0.000 0.642 322 G HN 1.265 nan 8.290 nan 0.000 0.536 323 T N 0.832 115.515 114.554 0.215 0.000 2.855 323 T HA 0.682 5.032 4.350 0.000 0.000 0.281 323 T C -0.544 174.294 174.700 0.230 0.000 1.007 323 T CA 0.108 62.272 62.100 0.108 0.000 1.009 323 T CB 1.568 70.445 68.868 0.015 0.000 0.983 323 T HN 0.973 nan 8.240 nan 0.000 0.455 324 F N -0.566 119.461 119.950 0.129 0.000 2.576 324 F HA 0.833 5.360 4.527 0.000 0.000 0.313 324 F C -0.698 175.139 175.800 0.062 0.000 1.078 324 F CA -1.054 57.016 58.000 0.117 0.000 0.921 324 F CB 1.263 40.326 39.000 0.106 0.000 1.232 324 F HN 0.342 nan 8.300 nan 0.000 0.459 325 T N 2.923 117.721 114.554 0.406 0.000 2.890 325 T HA 0.614 4.964 4.350 0.000 0.000 0.295 325 T C -1.264 173.688 174.700 0.419 0.000 0.993 325 T CA -0.566 61.745 62.100 0.351 0.000 0.979 325 T CB 1.407 70.441 68.868 0.276 0.000 0.967 325 T HN 0.614 nan 8.240 nan 0.000 0.441 326 V N 2.574 122.701 119.914 0.356 0.000 2.540 326 V HA 0.986 5.106 4.120 0.000 0.000 0.302 326 V C 0.432 176.540 176.094 0.023 0.000 1.035 326 V CA -0.299 62.154 62.300 0.255 0.000 0.873 326 V CB 1.751 33.695 31.823 0.202 0.000 0.992 326 V HN 1.122 nan 8.190 nan 0.000 0.428 327 G N 2.359 111.000 108.800 -0.266 0.000 2.495 327 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 327 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 327 G C -0.263 174.218 174.900 -0.699 0.000 1.397 327 G CA -0.032 44.690 45.100 -0.630 0.000 0.790 327 G HN 0.959 nan 8.290 nan 0.000 0.486 328 G N -0.151 108.358 108.800 -0.484 0.000 3.939 328 G HA2 0.447 4.407 3.960 0.000 0.000 0.268 328 G HA3 0.447 4.407 3.960 0.000 0.000 0.268 328 G C 0.889 175.643 174.900 -0.242 0.000 1.172 328 G CA -0.313 44.645 45.100 -0.236 0.000 1.614 328 G HN 0.392 nan 8.290 nan 0.000 0.639 329 F N 1.605 121.549 119.950 -0.010 0.000 2.048 329 F HA -0.325 4.202 4.527 0.000 0.000 0.296 329 F C 2.718 178.490 175.800 -0.047 0.000 1.109 329 F CA 1.727 59.706 58.000 -0.034 0.000 1.214 329 F CB -0.159 38.822 39.000 -0.032 0.000 0.963 329 F HN 0.465 nan 8.300 nan 0.000 0.491 330 D N 1.201 121.696 120.400 0.158 0.000 2.369 330 D HA -0.266 4.374 4.640 0.000 0.000 0.213 330 D C 0.913 177.235 176.300 0.037 0.000 0.982 330 D CA 1.880 55.926 54.000 0.077 0.000 0.931 330 D CB -0.690 40.154 40.800 0.074 0.000 0.889 330 D HN 0.624 nan 8.370 nan 0.000 0.487 331 M N -4.632 114.975 119.600 0.011 0.000 5.272 331 M HA 0.648 5.128 4.480 0.000 0.000 0.628 331 M C -0.112 176.151 176.300 -0.062 0.000 2.313 331 M CA -0.410 54.892 55.300 0.004 0.000 0.393 331 M CB 1.143 33.762 32.600 0.031 0.000 1.463 331 M HN -0.112 nan 8.290 nan 0.000 0.672 332 A N -0.197 122.576 122.820 -0.079 0.000 2.048 332 A HA 0.717 5.037 4.320 0.000 0.000 0.197 332 A C 0.572 178.074 177.584 -0.137 0.000 1.486 332 A CA 0.302 52.262 52.037 -0.129 0.000 1.029 332 A CB 0.601 19.487 19.000 -0.189 0.000 1.101 332 A HN 0.452 nan 8.150 nan 0.000 0.470 333 S N -0.857 114.726 115.700 -0.194 0.000 2.595 333 S HA 0.650 5.120 4.470 0.000 0.000 0.281 333 S C -0.989 173.379 174.600 -0.387 0.000 1.117 333 S CA -0.549 57.386 58.200 -0.441 0.000 0.873 333 S CB 1.896 64.829 63.200 -0.444 0.000 1.108 333 S HN 0.467 nan 8.310 nan 0.000 0.477 334 Q N 1.264 120.738 119.800 -0.544 0.000 2.315 334 Q HA 0.600 4.940 4.340 0.000 0.000 0.273 334 Q C -1.925 173.711 176.000 -0.608 0.000 1.053 334 Q CA -0.590 54.908 55.803 -0.509 0.000 0.817 334 Q CB 1.694 30.144 28.738 -0.481 0.000 1.326 334 Q HN 0.519 nan 8.270 nan 0.000 0.423 335 V N 4.182 123.772 119.914 -0.540 0.000 2.465 335 V HA 0.438 4.558 4.120 0.000 0.000 0.279 335 V C -0.783 174.988 176.094 -0.537 0.000 1.045 335 V CA -0.123 61.957 62.300 -0.366 0.000 0.938 335 V CB 0.613 32.313 31.823 -0.206 0.000 0.986 335 V HN 0.586 nan 8.190 nan 0.000 0.467 336 F N 2.621 122.550 119.950 -0.035 0.000 2.427 336 F HA 0.448 4.975 4.527 0.000 0.000 0.348 336 F C 0.295 176.094 175.800 -0.003 0.000 1.125 336 F CA -0.856 57.140 58.000 -0.007 0.000 0.989 336 F CB 1.291 40.298 39.000 0.011 0.000 1.165 336 F HN 0.435 nan 8.300 nan 0.000 0.442 337 D N 2.389 122.867 120.400 0.129 0.000 2.210 337 D HA 0.236 4.876 4.640 0.000 0.000 0.249 337 D C 0.914 177.268 176.300 0.090 0.000 1.078 337 D CA -0.271 53.778 54.000 0.081 0.000 0.875 337 D CB 2.296 43.118 40.800 0.036 0.000 1.175 337 D HN 0.452 nan 8.370 nan 0.000 0.440 338 R N 1.773 122.315 120.500 0.069 0.000 2.257 338 R HA 0.276 4.616 4.340 0.000 0.000 0.195 338 R C -0.139 176.185 176.300 0.040 0.000 0.921 338 R CA 0.462 56.596 56.100 0.056 0.000 1.069 338 R CB 0.550 30.881 30.300 0.050 0.000 1.115 338 R HN 0.528 nan 8.270 nan 0.000 0.571 339 M N 0.903 120.524 119.600 0.035 0.000 2.322 339 M HA 0.309 4.789 4.480 0.000 0.000 0.285 339 M C -1.694 174.620 176.300 0.024 0.000 1.119 339 M CA -0.741 54.575 55.300 0.027 0.000 0.953 339 M CB 1.888 34.502 32.600 0.025 0.000 1.701 339 M HN -0.013 nan 8.290 nan 0.000 0.479 340 D N 2.686 123.098 120.400 0.020 0.000 2.378 340 D HA 0.241 4.881 4.640 0.000 0.000 0.238 340 D C -0.016 176.295 176.300 0.019 0.000 1.180 340 D CA 0.460 54.470 54.000 0.017 0.000 0.895 340 D CB 1.086 41.894 40.800 0.014 0.000 1.192 340 D HN 0.754 nan 8.370 nan 0.000 0.438 341 A N 1.609 124.440 122.820 0.019 0.000 2.488 341 A HA 0.352 4.672 4.320 0.000 0.000 0.249 341 A C 0.224 177.824 177.584 0.026 0.000 1.083 341 A CA 0.286 52.338 52.037 0.025 0.000 0.768 341 A CB 0.311 19.326 19.000 0.025 0.000 1.017 341 A HN 0.424 nan 8.150 nan 0.000 0.496 342 T N 1.572 116.143 114.554 0.030 0.000 2.900 342 T HA 0.545 4.895 4.350 0.000 0.000 0.295 342 T C -0.467 174.251 174.700 0.029 0.000 1.044 342 T CA -0.386 61.729 62.100 0.025 0.000 0.995 342 T CB 1.587 70.466 68.868 0.019 0.000 1.072 342 T HN 0.489 nan 8.240 nan 0.000 0.473 343 V N 2.119 122.047 119.914 0.023 0.000 2.732 343 V HA 0.673 4.793 4.120 0.000 0.000 0.310 343 V C -0.167 175.934 176.094 0.011 0.000 1.053 343 V CA -0.678 61.635 62.300 0.021 0.000 0.957 343 V CB 1.888 33.723 31.823 0.019 0.000 1.018 343 V HN 0.853 nan 8.190 nan 0.000 0.452 344 E N 0.971 121.174 120.200 0.005 0.000 2.392 344 E HA 0.620 4.970 4.350 0.000 0.000 0.279 344 E C -1.984 174.611 176.600 -0.009 0.000 0.964 344 E CA -0.572 55.825 56.400 -0.004 0.000 0.777 344 E CB 2.892 32.585 29.700 -0.011 0.000 1.249 344 E HN 0.376 nan 8.360 nan 0.000 0.449 345 V N 1.206 121.114 119.914 -0.011 0.000 2.656 345 V HA 0.470 4.590 4.120 0.000 0.000 0.307 345 V C -0.278 175.804 176.094 -0.020 0.000 1.051 345 V CA -0.597 61.697 62.300 -0.010 0.000 0.893 345 V CB 2.027 33.852 31.823 0.003 0.000 0.999 345 V HN 0.568 nan 8.190 nan 0.000 0.426 346 S N 2.541 118.225 115.700 -0.027 0.000 2.664 346 S HA 0.673 5.143 4.470 0.000 0.000 0.304 346 S C 0.387 174.983 174.600 -0.007 0.000 1.099 346 S CA -0.753 57.426 58.200 -0.035 0.000 1.003 346 S CB 1.866 65.024 63.200 -0.071 0.000 1.092 346 S HN 0.735 nan 8.310 nan 0.000 0.525 347 R N 0.704 121.203 120.500 -0.001 0.000 2.576 347 R HA 0.213 4.553 4.340 0.000 0.000 0.237 347 R C -0.108 176.232 176.300 0.068 0.000 0.917 347 R CA 0.273 56.404 56.100 0.051 0.000 1.002 347 R CB 0.170 30.504 30.300 0.057 0.000 1.428 347 R HN 0.591 nan 8.270 nan 0.000 0.603 348 E N 1.058 121.245 120.200 -0.022 0.000 2.685 348 E HA 0.069 4.419 4.350 0.000 0.000 0.208 348 E C -0.980 175.588 176.600 -0.054 0.000 0.996 348 E CA -0.123 56.234 56.400 -0.072 0.000 1.054 348 E CB 0.630 30.218 29.700 -0.186 0.000 1.075 348 E HN 0.054 nan 8.360 nan 0.000 0.460 349 D N 1.829 122.203 120.400 -0.044 0.000 2.339 349 D HA 0.068 4.708 4.640 0.000 0.000 0.241 349 D C 0.507 176.772 176.300 -0.059 0.000 1.183 349 D CA -0.134 53.817 54.000 -0.082 0.000 0.859 349 D CB 0.341 41.060 40.800 -0.135 0.000 1.067 349 D HN 0.186 nan 8.370 nan 0.000 0.484 350 R N 2.689 123.156 120.500 -0.054 0.000 3.650 350 R HA -0.299 4.041 4.340 0.000 0.000 0.550 350 R C 0.334 176.645 176.300 0.018 0.000 0.241 350 R CA 1.103 57.187 56.100 -0.027 0.000 1.706 350 R CB -1.303 28.968 30.300 -0.048 0.000 0.943 350 R HN 0.386 nan 8.270 nan 0.000 0.591 351 D N 0.754 121.167 120.400 0.022 0.000 2.254 351 D HA -0.191 4.449 4.640 0.000 0.000 0.201 351 D C 1.257 177.590 176.300 0.055 0.000 0.998 351 D CA 1.819 55.843 54.000 0.040 0.000 0.885 351 D CB -0.386 40.436 40.800 0.035 0.000 0.915 351 D HN 0.343 nan 8.370 nan 0.000 0.460 352 N N 0.648 119.382 118.700 0.056 0.000 2.090 352 N HA -0.251 4.489 4.740 0.000 0.000 0.196 352 N C 1.533 177.105 175.510 0.104 0.000 1.017 352 N CA 0.977 54.070 53.050 0.072 0.000 0.890 352 N CB -1.058 37.470 38.487 0.069 0.000 1.080 352 N HN 0.201 nan 8.380 nan 0.000 0.576 353 F N 1.065 121.007 119.950 -0.013 0.000 2.192 353 F HA -0.176 4.351 4.527 0.000 0.000 0.301 353 F C 1.993 177.790 175.800 -0.005 0.000 1.079 353 F CA 0.995 58.989 58.000 -0.010 0.000 1.303 353 F CB -0.085 38.907 39.000 -0.014 0.000 1.024 353 F HN -0.047 nan 8.300 nan 0.000 0.494 354 V N -1.353 118.601 119.914 0.065 0.000 2.535 354 V HA -0.139 3.981 4.120 0.000 0.000 0.246 354 V C 1.637 177.701 176.094 -0.050 0.000 1.045 354 V CA 1.550 63.843 62.300 -0.012 0.000 1.058 354 V CB -0.677 31.173 31.823 0.044 0.000 0.689 354 V HN 0.159 nan 8.190 nan 0.000 0.461 355 K N 0.484 120.872 120.400 -0.021 0.000 2.437 355 K HA 0.242 4.562 4.320 0.000 0.000 0.205 355 K C -0.270 176.312 176.600 -0.030 0.000 1.026 355 K CA -0.160 56.116 56.287 -0.019 0.000 1.153 355 K CB -0.021 32.483 32.500 0.008 0.000 0.863 355 K HN 0.434 nan 8.250 nan 0.000 0.502 356 N N 1.311 119.971 118.700 -0.066 0.000 2.681 356 N HA -0.202 4.538 4.740 0.000 0.000 0.259 356 N C -0.888 174.614 175.510 -0.013 0.000 1.066 356 N CA 0.946 53.958 53.050 -0.063 0.000 0.717 356 N CB -0.720 37.730 38.487 -0.061 0.000 0.885 356 N HN 0.248 nan 8.380 nan 0.000 0.547 357 M N 0.649 120.256 119.600 0.011 0.000 2.575 357 M HA 0.607 5.087 4.480 0.000 0.000 0.284 357 M C -1.794 174.536 176.300 0.050 0.000 1.253 357 M CA -0.583 54.738 55.300 0.035 0.000 0.861 357 M CB 1.706 34.333 32.600 0.045 0.000 1.733 357 M HN 0.044 nan 8.290 nan 0.000 0.462 358 L N 1.885 123.139 121.223 0.052 0.000 2.438 358 L HA 0.543 4.883 4.340 0.000 0.000 0.270 358 L C -0.824 176.075 176.870 0.047 0.000 0.972 358 L CA -0.446 54.422 54.840 0.047 0.000 0.831 358 L CB 1.385 43.471 42.059 0.045 0.000 1.273 358 L HN 0.682 nan 8.230 nan 0.000 0.405 359 T N 4.548 119.114 114.554 0.019 0.000 2.744 359 T HA 0.646 4.996 4.350 0.000 0.000 0.291 359 T C 0.427 175.132 174.700 0.007 0.000 0.957 359 T CA -0.106 62.005 62.100 0.019 0.000 1.002 359 T CB 0.798 69.600 68.868 -0.109 0.000 0.919 359 T HN 0.305 nan 8.240 nan 0.000 0.468 360 I N 4.460 125.066 120.570 0.058 0.000 2.328 360 I HA 0.365 4.535 4.170 0.000 0.000 0.287 360 I C -0.186 175.957 176.117 0.044 0.000 1.012 360 I CA -0.844 60.475 61.300 0.031 0.000 1.195 360 I CB 0.886 38.900 38.000 0.023 0.000 1.350 360 I HN 0.336 nan 8.210 nan 0.000 0.464 361 L N 6.797 128.027 121.223 0.012 0.000 2.472 361 L HA 0.652 4.992 4.340 0.000 0.000 0.256 361 L C -0.616 176.266 176.870 0.021 0.000 1.111 361 L CA -0.087 54.769 54.840 0.026 0.000 0.800 361 L CB 1.797 43.842 42.059 -0.024 0.000 1.286 361 L HN 0.809 nan 8.230 nan 0.000 0.479 362 C N 2.323 121.652 119.300 0.049 0.000 3.044 362 C HA 0.418 4.878 4.460 0.000 0.000 0.382 362 C C -0.623 174.423 174.990 0.093 0.000 1.071 362 C CA -0.597 58.464 59.018 0.071 0.000 1.296 362 C CB -0.260 27.546 27.740 0.110 0.000 1.730 362 C HN 0.944 nan 8.230 nan 0.000 0.513 363 E N 3.630 123.868 120.200 0.062 0.000 2.280 363 E HA 0.774 5.124 4.350 0.000 0.000 0.264 363 E C -0.563 176.068 176.600 0.051 0.000 1.064 363 E CA -0.455 55.980 56.400 0.058 0.000 0.900 363 E CB 1.918 31.640 29.700 0.037 0.000 1.123 363 E HN 0.728 nan 8.360 nan 0.000 0.418 364 E N 0.440 120.669 120.200 0.047 0.000 2.401 364 E HA 0.216 4.566 4.350 0.000 0.000 0.283 364 E C -1.589 175.033 176.600 0.036 0.000 1.053 364 E CA -0.716 55.706 56.400 0.037 0.000 0.842 364 E CB 1.561 31.282 29.700 0.034 0.000 1.222 364 E HN 0.557 nan 8.360 nan 0.000 0.429 365 R N 3.460 123.980 120.500 0.034 0.000 2.388 365 R HA 0.506 4.846 4.340 0.000 0.000 0.314 365 R C -0.477 175.850 176.300 0.045 0.000 0.959 365 R CA -0.473 55.649 56.100 0.038 0.000 0.851 365 R CB 1.123 31.445 30.300 0.035 0.000 1.168 365 R HN 0.354 nan 8.270 nan 0.000 0.472 366 L N 1.028 122.280 121.223 0.048 0.000 2.299 366 L HA 0.901 5.241 4.340 0.000 0.000 0.268 366 L C -0.250 176.670 176.870 0.084 0.000 1.012 366 L CA -1.211 53.666 54.840 0.061 0.000 0.816 366 L CB 1.938 44.021 42.059 0.040 0.000 1.355 366 L HN 0.674 nan 8.230 nan 0.000 0.457 367 A N 1.749 124.643 122.820 0.124 0.000 2.562 367 A HA 0.465 4.785 4.320 0.000 0.000 0.297 367 A C -1.607 176.115 177.584 0.230 0.000 1.100 367 A CA -0.348 51.782 52.037 0.155 0.000 0.914 367 A CB 0.772 19.859 19.000 0.145 0.000 1.490 367 A HN 0.373 nan 8.150 nan 0.000 0.391 368 L N 2.451 123.756 121.223 0.136 0.000 2.305 368 L HA 0.813 5.153 4.340 0.000 0.000 0.281 368 L C 0.357 177.263 176.870 0.060 0.000 1.085 368 L CA 0.293 55.171 54.840 0.062 0.000 0.813 368 L CB 1.169 43.241 42.059 0.022 0.000 1.157 368 L HN 0.967 nan 8.230 nan 0.000 0.436 369 A N 4.299 127.076 122.820 -0.072 0.000 2.337 369 A HA 0.649 4.969 4.320 0.000 0.000 0.331 369 A C -0.855 176.340 177.584 -0.649 0.000 1.137 369 A CA -0.488 51.442 52.037 -0.178 0.000 0.807 369 A CB 0.690 19.601 19.000 -0.150 0.000 1.250 369 A HN 0.811 nan 8.150 nan 0.000 0.468 370 H N 2.483 121.391 119.070 -0.269 0.000 2.569 370 H HA 0.188 4.744 4.556 0.000 0.000 0.247 370 H C -0.277 174.982 175.328 -0.116 0.000 1.346 370 H CA 0.012 55.928 56.048 -0.221 0.000 1.502 370 H CB 0.324 30.060 29.762 -0.044 0.000 1.512 370 H HN 0.865 nan 8.280 nan 0.000 0.502 371 Y N 1.291 121.569 120.300 -0.036 0.000 2.145 371 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 371 Y C 0.973 176.881 175.900 0.012 0.000 1.145 371 Y CA 0.662 58.733 58.100 -0.049 0.000 1.148 371 Y CB 0.333 38.695 38.460 -0.163 0.000 0.981 371 Y HN -0.008 nan 8.280 nan 0.000 0.507 372 R N -0.161 120.386 120.500 0.078 0.000 2.487 372 R HA 0.195 4.535 4.340 0.000 0.000 0.288 372 R C -2.454 173.828 176.300 -0.030 0.000 1.394 372 R CA -1.540 54.548 56.100 -0.021 0.000 1.155 372 R CB 1.155 31.323 30.300 -0.221 0.000 1.156 372 R HN -0.018 nan 8.270 nan 0.000 0.553 373 P HA -0.103 nan 4.420 nan 0.000 0.217 373 P C 0.836 178.121 177.300 -0.024 0.000 1.150 373 P CA 1.188 64.290 63.100 0.002 0.000 0.832 373 P CB 0.399 32.103 31.700 0.007 0.000 0.787 374 T N -0.726 113.818 114.554 -0.016 0.000 2.929 374 T HA -0.086 4.264 4.350 0.000 0.000 0.271 374 T C 1.759 176.437 174.700 -0.036 0.000 1.085 374 T CA 1.339 63.432 62.100 -0.012 0.000 1.125 374 T CB -0.704 68.182 68.868 0.030 0.000 0.874 374 T HN 0.077 nan 8.240 nan 0.000 0.494 375 A N 0.551 123.317 122.820 -0.089 0.000 2.206 375 A HA 0.319 4.639 4.320 0.000 0.000 0.211 375 A C 0.864 178.344 177.584 -0.174 0.000 1.158 375 A CA 0.285 52.239 52.037 -0.139 0.000 0.761 375 A CB -0.297 18.539 19.000 -0.274 0.000 0.801 375 A HN 0.525 nan 8.150 nan 0.000 0.473 376 I N 1.029 121.517 120.570 -0.136 0.000 2.474 376 I HA 0.400 4.570 4.170 0.000 0.000 0.294 376 I C -0.972 175.125 176.117 -0.032 0.000 1.005 376 I CA -0.729 60.485 61.300 -0.142 0.000 1.113 376 I CB 1.839 39.774 38.000 -0.108 0.000 1.289 376 I HN -0.056 nan 8.210 nan 0.000 0.436 377 I N 5.047 125.633 120.570 0.026 0.000 2.545 377 I HA 0.425 4.595 4.170 0.000 0.000 0.292 377 I C -0.416 175.773 176.117 0.120 0.000 1.040 377 I CA -0.758 60.603 61.300 0.102 0.000 1.068 377 I CB 1.845 39.961 38.000 0.193 0.000 1.251 377 I HN 0.588 nan 8.210 nan 0.000 0.424 378 K N 3.589 124.013 120.400 0.040 0.000 2.502 378 K HA 0.727 5.047 4.320 0.000 0.000 0.254 378 K C -0.619 175.802 176.600 -0.298 0.000 0.947 378 K CA -0.332 55.883 56.287 -0.118 0.000 0.834 378 K CB 2.058 34.511 32.500 -0.079 0.000 1.112 378 K HN 0.926 nan 8.250 nan 0.000 0.427 379 G N 1.116 109.339 108.800 -0.962 0.000 3.015 379 G HA2 0.598 4.558 3.960 0.000 0.000 0.281 379 G HA3 0.598 4.558 3.960 0.000 0.000 0.281 379 G C -1.284 172.912 174.900 -1.173 0.000 1.386 379 G CA -0.544 43.928 45.100 -1.046 0.000 0.959 379 G HN 0.425 nan 8.290 nan 0.000 0.522 380 T N 0.315 114.517 114.554 -0.587 0.000 2.921 380 T HA 0.413 4.763 4.350 0.000 0.000 0.297 380 T C -1.112 173.583 174.700 -0.009 0.000 1.013 380 T CA -0.259 61.709 62.100 -0.221 0.000 0.990 380 T CB 1.324 70.159 68.868 -0.056 0.000 1.023 380 T HN 0.263 nan 8.240 nan 0.000 0.447 381 F N 2.129 122.167 119.950 0.147 0.000 2.487 381 F HA 0.262 4.789 4.527 0.000 0.000 0.364 381 F C 1.196 177.063 175.800 0.112 0.000 1.126 381 F CA -0.265 57.840 58.000 0.175 0.000 1.135 381 F CB 0.298 39.400 39.000 0.169 0.000 1.127 381 F HN 0.378 nan 8.300 nan 0.000 0.559 382 S N 2.977 118.820 115.700 0.239 0.000 2.464 382 S HA 0.533 5.003 4.470 0.000 0.000 0.313 382 S C -0.175 174.518 174.600 0.156 0.000 1.078 382 S CA -0.489 57.811 58.200 0.168 0.000 1.096 382 S CB 0.097 63.373 63.200 0.127 0.000 1.032 382 S HN 0.717 nan 8.310 nan 0.000 0.498 383 S N 0.000 115.785 115.700 0.142 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.267 58.200 0.111 0.000 1.107 383 S CB 0.000 63.275 63.200 0.125 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517