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 3e8k_1_D DATA FIRST_RESID 121 DATA SEQUENCE IPGIIMPGLR RLTIRDLLAQ GRTSSNALEY VREEVFTNAP GDXXXXXXXX DATA SEQUENCE XSDITFSKQT ANVKTIAHWV QASRQVMDDA PMLQSYINNR LMYGLALKEE DATA SEQUENCE GQLLNGDGTG DNLEGLNKVA TAYDTSLNAT GDTRADIIAH AIYQVTESEF DATA SEQUENCE SASGIVLNPR DWHNIALLKD NEGRYIFGGP QAFTSNIMWG LPVVPTKAQA DATA SEQUENCE AGTFTVGGFD MASQVFDRMD ATVEVSREDR DNFVKNMLTI LCEERLALAH DATA SEQUENCE YRPTAIIKGT FSS 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 121 I HA 0.000 nan 4.170 nan 0.000 0.288 121 I C 0.000 176.126 176.117 0.015 0.000 1.063 121 I CA 0.000 61.308 61.300 0.013 0.000 1.566 121 I CB 0.000 38.007 38.000 0.011 0.000 1.214 122 P HA 0.449 nan 4.420 nan 0.000 0.274 122 P C 0.121 177.432 177.300 0.020 0.000 1.231 122 P CA -0.037 63.075 63.100 0.020 0.000 0.790 122 P CB 1.024 32.739 31.700 0.025 0.000 0.951 123 G N 0.881 109.692 108.800 0.020 0.000 2.651 123 G HA2 0.498 4.458 3.960 0.000 0.000 0.260 123 G HA3 0.498 4.458 3.960 0.000 0.000 0.260 123 G C -0.390 174.523 174.900 0.022 0.000 1.216 123 G CA -0.700 44.411 45.100 0.019 0.000 0.913 123 G HN 0.560 nan 8.290 nan 0.000 0.535 124 I N -0.030 120.553 120.570 0.021 0.000 2.785 124 I HA 0.587 4.757 4.170 0.000 0.000 0.302 124 I C -0.352 175.778 176.117 0.022 0.000 1.069 124 I CA -0.823 60.491 61.300 0.023 0.000 1.045 124 I CB 2.297 40.311 38.000 0.022 0.000 1.236 124 I HN 0.602 nan 8.210 nan 0.000 0.429 125 I N 1.737 122.322 120.570 0.023 0.000 2.908 125 I HA 0.508 4.678 4.170 0.000 0.000 0.300 125 I C -1.701 174.429 176.117 0.022 0.000 1.385 125 I CA -0.833 60.480 61.300 0.021 0.000 1.004 125 I CB 2.349 40.362 38.000 0.021 0.000 1.309 125 I HN 0.554 nan 8.210 nan 0.000 0.449 126 M N 5.998 125.609 119.600 0.019 0.000 2.528 126 M HA 0.791 5.271 4.480 0.000 0.000 0.318 126 M C -2.693 173.618 176.300 0.019 0.000 1.195 126 M CA -1.442 53.869 55.300 0.019 0.000 1.000 126 M CB 1.288 33.897 32.600 0.015 0.000 1.615 126 M HN 0.657 nan 8.290 nan 0.000 0.469 127 P HA 0.887 nan 4.420 nan 0.000 0.296 127 P C -1.659 175.655 177.300 0.022 0.000 1.297 127 P CA -0.776 62.339 63.100 0.025 0.000 0.947 127 P CB 2.210 33.928 31.700 0.031 0.000 1.366 128 G N 0.412 109.230 108.800 0.031 0.000 2.139 128 G HA2 0.333 4.293 3.960 0.000 0.000 0.315 128 G HA3 0.333 4.293 3.960 0.000 0.000 0.315 128 G C -1.117 173.808 174.900 0.042 0.000 1.599 128 G CA -0.548 44.567 45.100 0.026 0.000 0.960 128 G HN 0.572 nan 8.290 nan 0.000 0.615 129 L N 3.161 124.413 121.223 0.050 0.000 2.479 129 L HA 0.295 4.635 4.340 0.000 0.000 0.270 129 L C 1.963 178.860 176.870 0.045 0.000 1.236 129 L CA -0.188 54.700 54.840 0.079 0.000 0.823 129 L CB 0.769 42.863 42.059 0.058 0.000 1.098 129 L HN 0.801 nan 8.230 nan 0.000 0.500 130 R N 2.474 123.005 120.500 0.051 0.000 2.132 130 R HA -0.156 4.184 4.340 0.000 0.000 0.233 130 R C 1.002 177.308 176.300 0.009 0.000 1.125 130 R CA 1.636 57.749 56.100 0.023 0.000 0.914 130 R CB -0.250 30.063 30.300 0.022 0.000 0.845 130 R HN 0.838 nan 8.270 nan 0.000 0.431 131 R N 1.500 122.002 120.500 0.003 0.000 2.527 131 R HA 0.220 4.560 4.340 0.000 0.000 0.243 131 R C 0.459 176.747 176.300 -0.020 0.000 1.206 131 R CA -0.413 55.678 56.100 -0.014 0.000 1.134 131 R CB -0.254 30.029 30.300 -0.029 0.000 1.347 131 R HN 0.307 nan 8.270 nan 0.000 0.580 132 L N -0.747 120.456 121.223 -0.034 0.000 2.466 132 L HA 0.537 4.877 4.340 0.000 0.000 0.257 132 L C 0.186 177.020 176.870 -0.059 0.000 1.189 132 L CA -0.813 54.001 54.840 -0.044 0.000 0.813 132 L CB 0.873 42.901 42.059 -0.051 0.000 1.118 132 L HN 0.915 nan 8.230 nan 0.000 0.471 133 T N -2.802 111.713 114.554 -0.064 0.000 2.742 133 T HA 0.449 4.799 4.350 0.000 0.000 0.282 133 T C 1.143 175.785 174.700 -0.097 0.000 1.025 133 T CA -0.869 61.185 62.100 -0.076 0.000 1.020 133 T CB 1.135 69.969 68.868 -0.058 0.000 1.317 133 T HN 0.461 nan 8.240 nan 0.000 0.538 134 I N -0.043 120.468 120.570 -0.099 0.000 2.361 134 I HA -0.058 4.112 4.170 0.000 0.000 0.251 134 I C 2.583 178.659 176.117 -0.068 0.000 1.133 134 I CA 1.208 62.441 61.300 -0.113 0.000 1.413 134 I CB -1.372 36.584 38.000 -0.073 0.000 1.073 134 I HN 0.661 nan 8.210 nan 0.000 0.424 135 R N 1.811 122.284 120.500 -0.046 0.000 2.261 135 R HA -0.174 4.166 4.340 0.000 0.000 0.236 135 R C 1.390 177.668 176.300 -0.037 0.000 1.141 135 R CA 1.387 57.470 56.100 -0.029 0.000 1.001 135 R CB -0.380 29.906 30.300 -0.022 0.000 0.866 135 R HN 0.408 nan 8.270 nan 0.000 0.468 136 D N -0.874 119.494 120.400 -0.053 0.000 2.366 136 D HA 0.004 4.644 4.640 0.000 0.000 0.205 136 D C 1.582 177.847 176.300 -0.058 0.000 1.022 136 D CA 0.426 54.395 54.000 -0.052 0.000 0.868 136 D CB 0.230 40.996 40.800 -0.055 0.000 0.953 136 D HN 0.284 nan 8.370 nan 0.000 0.514 137 L N 0.175 121.349 121.223 -0.081 0.000 2.131 137 L HA -0.011 4.329 4.340 0.000 0.000 0.206 137 L C 0.485 177.367 176.870 0.020 0.000 1.087 137 L CA 0.491 55.283 54.840 -0.080 0.000 0.767 137 L CB -0.185 41.727 42.059 -0.245 0.000 0.917 137 L HN -0.063 nan 8.230 nan 0.000 0.441 138 L N 0.449 121.683 121.223 0.017 0.000 2.371 138 L HA 0.294 4.635 4.340 0.000 0.000 0.272 138 L C 0.611 177.461 176.870 -0.035 0.000 1.124 138 L CA 0.013 54.857 54.840 0.006 0.000 0.816 138 L CB 0.545 42.601 42.059 -0.005 0.000 1.129 138 L HN -0.055 nan 8.230 nan 0.000 0.448 139 A N 3.415 126.201 122.820 -0.056 0.000 2.522 139 A HA 0.210 4.530 4.320 0.000 0.000 0.256 139 A C 0.373 177.884 177.584 -0.122 0.000 1.086 139 A CA -0.461 51.532 52.037 -0.072 0.000 0.763 139 A CB -0.259 18.702 19.000 -0.066 0.000 1.024 139 A HN 0.653 nan 8.150 nan 0.000 0.502 140 Q N 0.519 120.251 119.800 -0.113 0.000 2.524 140 Q HA 0.469 4.809 4.340 0.000 0.000 0.246 140 Q C 0.526 176.366 176.000 -0.267 0.000 1.063 140 Q CA 1.093 56.807 55.803 -0.147 0.000 0.945 140 Q CB 0.771 29.451 28.738 -0.097 0.000 1.292 140 Q HN 1.123 nan 8.270 nan 0.000 0.518 141 G N -0.191 108.414 108.800 -0.327 0.000 2.441 141 G HA2 0.596 4.556 3.960 0.000 0.000 0.294 141 G HA3 0.596 4.556 3.960 0.000 0.000 0.294 141 G C -1.389 173.317 174.900 -0.324 0.000 1.393 141 G CA -0.817 43.956 45.100 -0.544 0.000 0.796 141 G HN 0.385 nan 8.290 nan 0.000 0.494 142 R N -1.338 119.046 120.500 -0.192 0.000 2.712 142 R HA 0.797 5.137 4.340 0.000 0.000 0.272 142 R C -1.458 175.012 176.300 0.283 0.000 1.032 142 R CA -0.768 55.383 56.100 0.085 0.000 0.874 142 R CB 1.847 32.170 30.300 0.039 0.000 1.256 142 R HN 0.832 nan 8.270 nan 0.000 0.468 143 T N -1.307 113.391 114.554 0.241 0.000 2.769 143 T HA 0.326 4.676 4.350 0.000 0.000 0.306 143 T C -0.632 174.137 174.700 0.114 0.000 1.400 143 T CA -0.342 61.881 62.100 0.205 0.000 1.007 143 T CB 1.760 70.753 68.868 0.208 0.000 1.392 143 T HN 0.432 nan 8.240 nan 0.000 0.500 144 S N 1.049 116.799 115.700 0.083 0.000 2.650 144 S HA 0.383 4.853 4.470 0.000 0.000 0.240 144 S C 0.112 174.736 174.600 0.041 0.000 1.007 144 S CA -0.358 57.876 58.200 0.056 0.000 0.984 144 S CB 0.428 63.656 63.200 0.048 0.000 0.910 144 S HN 0.640 nan 8.310 nan 0.000 0.509 145 S N 1.356 117.079 115.700 0.038 0.000 2.578 145 S HA 0.381 4.851 4.470 0.000 0.000 0.301 145 S C 0.535 175.143 174.600 0.013 0.000 1.091 145 S CA -0.704 57.507 58.200 0.018 0.000 1.032 145 S CB 0.674 63.877 63.200 0.005 0.000 1.064 145 S HN 0.210 nan 8.310 nan 0.000 0.508 146 N N 1.770 120.474 118.700 0.006 0.000 2.575 146 N HA 0.245 4.985 4.740 0.000 0.000 0.192 146 N C 0.201 175.707 175.510 -0.006 0.000 1.200 146 N CA 0.673 53.726 53.050 0.004 0.000 0.897 146 N CB 0.097 38.585 38.487 0.001 0.000 0.990 146 N HN 0.690 nan 8.380 nan 0.000 0.449 147 A N -0.248 122.561 122.820 -0.018 0.000 2.402 147 A HA 0.535 4.855 4.320 0.000 0.000 0.295 147 A C -2.101 175.448 177.584 -0.060 0.000 1.001 147 A CA -0.874 51.141 52.037 -0.037 0.000 0.592 147 A CB 0.275 19.255 19.000 -0.032 0.000 1.404 147 A HN 0.081 nan 8.150 nan 0.000 0.493 148 L N -3.422 117.756 121.223 -0.075 0.000 2.789 148 L HA 0.800 5.140 4.340 0.000 0.000 0.258 148 L C -0.814 176.014 176.870 -0.069 0.000 0.966 148 L CA -0.609 54.180 54.840 -0.085 0.000 0.916 148 L CB 0.806 42.775 42.059 -0.150 0.000 1.475 148 L HN 0.810 nan 8.230 nan 0.000 0.418 149 E N 0.397 120.556 120.200 -0.068 0.000 2.284 149 E HA 0.808 5.158 4.350 0.000 0.000 0.255 149 E C -1.442 175.153 176.600 -0.009 0.000 1.052 149 E CA -0.454 55.873 56.400 -0.121 0.000 0.904 149 E CB 1.854 31.477 29.700 -0.129 0.000 1.217 149 E HN 0.708 nan 8.360 nan 0.000 0.438 150 Y N -2.869 117.390 120.300 -0.069 0.000 2.955 150 Y HA 0.535 5.085 4.550 0.000 0.000 0.330 150 Y C -1.563 174.289 175.900 -0.080 0.000 1.480 150 Y CA -1.265 56.779 58.100 -0.093 0.000 1.096 150 Y CB 0.275 38.668 38.460 -0.111 0.000 1.828 150 Y HN 0.280 nan 8.280 nan 0.000 0.428 151 V N -0.509 119.570 119.914 0.275 0.000 2.962 151 V HA 0.824 4.944 4.120 0.000 0.000 0.313 151 V C -0.950 175.237 176.094 0.155 0.000 1.099 151 V CA -1.191 61.184 62.300 0.125 0.000 0.971 151 V CB 1.895 33.758 31.823 0.066 0.000 1.028 151 V HN 1.047 nan 8.190 nan 0.000 0.430 152 R N 1.196 121.720 120.500 0.040 0.000 2.393 152 R HA 0.499 4.839 4.340 0.000 0.000 0.315 152 R C -0.475 175.697 176.300 -0.214 0.000 0.952 152 R CA -0.350 55.749 56.100 -0.001 0.000 0.842 152 R CB 1.550 31.891 30.300 0.067 0.000 1.163 152 R HN 0.912 nan 8.270 nan 0.000 0.450 153 E N 2.971 122.997 120.200 -0.290 0.000 1.802 153 E HA -0.005 4.345 4.350 0.000 0.000 0.265 153 E C -0.897 175.587 176.600 -0.194 0.000 1.168 153 E CA -0.065 56.078 56.400 -0.429 0.000 1.033 153 E CB 0.634 30.121 29.700 -0.355 0.000 1.095 153 E HN 0.397 nan 8.360 nan 0.000 0.436 154 E N 1.929 122.062 120.200 -0.110 0.000 1.909 154 E HA -0.027 4.324 4.350 0.000 0.000 0.253 154 E C -0.847 175.771 176.600 0.030 0.000 1.268 154 E CA 0.013 56.407 56.400 -0.010 0.000 0.999 154 E CB 0.144 29.876 29.700 0.053 0.000 1.072 154 E HN 0.170 nan 8.360 nan 0.000 0.428 155 V N 6.322 126.231 119.914 -0.008 0.000 2.427 155 V HA 0.194 4.314 4.120 0.000 0.000 0.268 155 V C -0.367 175.760 176.094 0.055 0.000 1.046 155 V CA -0.363 61.957 62.300 0.034 0.000 0.970 155 V CB -0.033 31.783 31.823 -0.012 0.000 1.001 155 V HN 0.524 nan 8.190 nan 0.000 0.476 156 F N 5.241 125.191 119.950 0.001 0.000 2.382 156 F HA 0.399 4.926 4.527 0.000 0.000 0.331 156 F C 1.393 177.188 175.800 -0.008 0.000 1.121 156 F CA -0.009 57.990 58.000 -0.003 0.000 1.183 156 F CB 1.484 40.489 39.000 0.009 0.000 1.207 156 F HN 0.622 nan 8.300 nan 0.000 0.555 157 T N 1.648 115.975 114.554 -0.378 0.000 3.843 157 T HA 0.167 4.517 4.350 0.000 0.000 0.227 157 T C -0.207 174.671 174.700 0.298 0.000 1.043 157 T CA -0.786 61.243 62.100 -0.118 0.000 1.012 157 T CB -1.626 67.069 68.868 -0.289 0.000 1.279 157 T HN 0.605 nan 8.240 nan 0.000 0.730 158 N N 0.973 120.059 118.700 0.644 0.000 2.530 158 N HA 0.454 5.194 4.740 0.000 0.000 0.273 158 N C 0.455 176.087 175.510 0.203 0.000 1.173 158 N CA -1.026 52.313 53.050 0.481 0.000 0.967 158 N CB 0.880 39.488 38.487 0.202 0.000 1.109 158 N HN 0.411 nan 8.380 nan 0.000 0.453 159 A N 2.923 125.825 122.820 0.136 0.000 2.521 159 A HA 0.051 4.371 4.320 0.000 0.000 0.237 159 A C -0.555 177.065 177.584 0.060 0.000 1.087 159 A CA -0.918 51.169 52.037 0.082 0.000 0.777 159 A CB -0.385 18.646 19.000 0.051 0.000 1.035 159 A HN 0.723 nan 8.150 nan 0.000 0.510 160 P HA -0.198 nan 4.420 nan 0.000 0.221 160 P C 0.856 178.176 177.300 0.033 0.000 1.153 160 P CA 2.058 65.183 63.100 0.042 0.000 0.858 160 P CB -0.320 31.401 31.700 0.034 0.000 0.783 161 G N -0.943 107.870 108.800 0.022 0.000 2.412 161 G HA2 0.363 4.323 3.960 0.000 0.000 0.318 161 G HA3 0.363 4.323 3.960 0.000 0.000 0.318 161 G C -0.571 174.332 174.900 0.005 0.000 1.146 161 G CA 0.005 45.111 45.100 0.011 0.000 0.882 161 G HN 0.134 nan 8.290 nan 0.000 0.501 173 D N 2.741 123.187 120.400 0.077 0.000 2.307 173 D HA 0.038 4.678 4.640 0.000 0.000 0.234 173 D C 0.367 176.750 176.300 0.139 0.000 1.308 173 D CA 0.257 54.317 54.000 0.099 0.000 0.886 173 D CB 0.345 41.190 40.800 0.076 0.000 1.202 173 D HN 0.336 nan 8.370 nan 0.000 0.479 174 I N -0.581 120.098 120.570 0.182 0.000 2.382 174 I HA 0.339 4.509 4.170 0.000 0.000 0.285 174 I C -0.227 176.089 176.117 0.332 0.000 1.007 174 I CA -0.510 60.915 61.300 0.208 0.000 1.142 174 I CB 0.150 38.255 38.000 0.175 0.000 1.289 174 I HN 0.032 nan 8.210 nan 0.000 0.453 175 T N 6.593 121.301 114.554 0.255 0.000 2.813 175 T HA 0.503 4.853 4.350 0.000 0.000 0.297 175 T C -0.207 174.755 174.700 0.437 0.000 1.036 175 T CA 0.351 62.640 62.100 0.316 0.000 1.044 175 T CB 0.655 69.635 68.868 0.187 0.000 0.993 175 T HN 0.461 nan 8.240 nan 0.000 0.535 176 F N -0.059 119.908 119.950 0.028 0.000 2.579 176 F HA 0.573 5.100 4.527 0.000 0.000 0.324 176 F C 0.470 176.279 175.800 0.015 0.000 1.058 176 F CA -0.999 57.015 58.000 0.023 0.000 0.944 176 F CB 2.212 41.221 39.000 0.015 0.000 1.245 176 F HN 0.396 nan 8.300 nan 0.000 0.477 177 S N 1.187 116.978 115.700 0.151 0.000 2.575 177 S HA 0.317 4.787 4.470 0.000 0.000 0.278 177 S C -1.038 173.582 174.600 0.033 0.000 1.139 177 S CA -1.067 57.178 58.200 0.074 0.000 0.954 177 S CB 1.933 65.152 63.200 0.032 0.000 1.054 177 S HN 0.388 nan 8.310 nan 0.000 0.483 178 K N 1.777 122.180 120.400 0.004 0.000 2.270 178 K HA 0.472 4.792 4.320 0.000 0.000 0.276 178 K C -0.363 176.155 176.600 -0.136 0.000 1.023 178 K CA -0.313 55.942 56.287 -0.053 0.000 0.955 178 K CB 0.676 33.149 32.500 -0.046 0.000 0.975 178 K HN 0.443 nan 8.250 nan 0.000 0.471 179 Q N 0.339 119.968 119.800 -0.284 0.000 2.435 179 Q HA 0.347 4.687 4.340 0.000 0.000 0.282 179 Q C -1.691 173.915 176.000 -0.656 0.000 1.020 179 Q CA -0.442 55.091 55.803 -0.450 0.000 0.820 179 Q CB 2.485 30.909 28.738 -0.523 0.000 1.436 179 Q HN 0.547 nan 8.270 nan 0.000 0.395 180 T N 0.834 115.087 114.554 -0.502 0.000 2.887 180 T HA 0.921 5.271 4.350 0.000 0.000 0.288 180 T C -1.255 173.298 174.700 -0.244 0.000 1.021 180 T CA -0.462 61.419 62.100 -0.365 0.000 1.000 180 T CB 1.545 70.299 68.868 -0.190 0.000 1.034 180 T HN 0.617 nan 8.240 nan 0.000 0.467 181 A N 3.187 125.948 122.820 -0.098 0.000 2.331 181 A HA 0.781 5.101 4.320 0.000 0.000 0.320 181 A C -0.514 177.061 177.584 -0.015 0.000 1.138 181 A CA -0.862 51.200 52.037 0.041 0.000 0.790 181 A CB 0.657 19.770 19.000 0.187 0.000 1.206 181 A HN 0.741 nan 8.150 nan 0.000 0.470 182 N N 1.102 119.797 118.700 -0.008 0.000 2.284 182 N HA 0.366 5.106 4.740 0.000 0.000 0.300 182 N C -0.857 174.655 175.510 0.003 0.000 1.047 182 N CA -0.456 52.586 53.050 -0.013 0.000 0.821 182 N CB 2.114 40.590 38.487 -0.018 0.000 1.337 182 N HN 0.318 nan 8.380 nan 0.000 0.482 183 V N 2.751 122.668 119.914 0.005 0.000 2.485 183 V HA 0.053 4.173 4.120 0.000 0.000 0.287 183 V C 0.750 176.857 176.094 0.022 0.000 1.022 183 V CA 0.183 62.497 62.300 0.022 0.000 1.067 183 V CB -0.084 31.754 31.823 0.025 0.000 0.967 183 V HN 0.407 nan 8.190 nan 0.000 0.479 184 K N 2.869 123.287 120.400 0.030 0.000 2.211 184 K HA 0.630 4.950 4.320 0.000 0.000 0.237 184 K C -0.340 176.280 176.600 0.033 0.000 1.002 184 K CA -0.615 55.689 56.287 0.027 0.000 0.885 184 K CB 2.020 34.537 32.500 0.027 0.000 1.136 184 K HN 0.589 nan 8.250 nan 0.000 0.448 185 T N 1.568 116.141 114.554 0.031 0.000 2.792 185 T HA 0.507 4.857 4.350 0.000 0.000 0.280 185 T C -0.379 174.348 174.700 0.044 0.000 0.990 185 T CA -0.577 61.545 62.100 0.036 0.000 0.960 185 T CB 0.567 69.452 68.868 0.029 0.000 0.939 185 T HN 0.217 nan 8.240 nan 0.000 0.439 186 I N 2.979 123.582 120.570 0.054 0.000 2.406 186 I HA 0.771 4.941 4.170 0.000 0.000 0.290 186 I C 0.031 176.200 176.117 0.087 0.000 0.999 186 I CA -0.508 60.832 61.300 0.067 0.000 1.124 186 I CB 1.584 39.620 38.000 0.061 0.000 1.289 186 I HN 0.806 nan 8.210 nan 0.000 0.441 187 A N 4.557 127.446 122.820 0.115 0.000 2.572 187 A HA 0.770 5.091 4.320 0.000 0.000 0.295 187 A C -1.637 176.094 177.584 0.245 0.000 1.072 187 A CA -0.494 51.639 52.037 0.161 0.000 0.691 187 A CB 1.685 20.767 19.000 0.136 0.000 1.291 187 A HN 0.692 nan 8.150 nan 0.000 0.404 188 H N 1.618 120.794 119.070 0.177 0.000 2.637 188 H HA 0.665 5.221 4.556 0.000 0.000 0.363 188 H C -1.580 173.906 175.328 0.263 0.000 1.131 188 H CA -0.528 55.625 56.048 0.175 0.000 1.183 188 H CB 1.335 31.131 29.762 0.057 0.000 1.637 188 H HN 0.811 nan 8.280 nan 0.000 0.531 189 W N 4.110 125.436 121.300 0.044 0.000 2.962 189 W HA 0.637 5.297 4.660 0.000 0.000 0.341 189 W C -1.739 174.879 176.519 0.164 0.000 1.155 189 W CA -1.184 56.240 57.345 0.132 0.000 1.165 189 W CB 0.510 29.983 29.460 0.023 0.000 1.435 189 W HN 0.451 nan 8.180 nan 0.000 0.546 190 V N 1.745 121.841 119.914 0.302 0.000 3.036 190 V HA 0.318 4.438 4.120 0.000 0.000 0.288 190 V C -1.446 174.758 176.094 0.183 0.000 1.407 190 V CA -0.453 61.950 62.300 0.173 0.000 0.983 190 V CB 2.139 34.107 31.823 0.243 0.000 1.128 190 V HN 0.748 nan 8.190 nan 0.000 0.439 191 Q N 3.375 123.260 119.800 0.142 0.000 2.195 191 Q HA 0.995 5.335 4.340 0.000 0.000 0.250 191 Q C -0.075 175.907 176.000 -0.031 0.000 0.988 191 Q CA 0.285 56.133 55.803 0.076 0.000 0.911 191 Q CB 1.892 30.701 28.738 0.117 0.000 1.258 191 Q HN 1.459 nan 8.270 nan 0.000 0.475 192 A N -0.326 122.445 122.820 -0.082 0.000 2.524 192 A HA 0.629 4.949 4.320 0.000 0.000 0.303 192 A C -0.314 177.231 177.584 -0.065 0.000 1.195 192 A CA -0.183 51.764 52.037 -0.151 0.000 0.651 192 A CB 0.853 19.636 19.000 -0.361 0.000 1.323 192 A HN 0.517 nan 8.150 nan 0.000 0.479 193 S N -0.919 114.748 115.700 -0.055 0.000 2.539 193 S HA 0.355 4.825 4.470 0.000 0.000 0.221 193 S C 0.753 175.338 174.600 -0.024 0.000 0.987 193 S CA 1.042 59.227 58.200 -0.025 0.000 0.929 193 S CB -0.631 62.565 63.200 -0.008 0.000 0.832 193 S HN 1.080 nan 8.310 nan 0.000 0.492 194 R N -0.288 120.189 120.500 -0.038 0.000 4.153 194 R HA -0.255 4.085 4.340 0.000 0.000 0.164 194 R C 0.869 177.158 176.300 -0.018 0.000 0.242 194 R CA 1.230 57.316 56.100 -0.024 0.000 0.689 194 R CB -1.656 28.639 30.300 -0.009 0.000 1.053 194 R HN 0.260 nan 8.270 nan 0.000 0.532 195 Q N 0.449 120.244 119.800 -0.008 0.000 2.463 195 Q HA -0.303 4.037 4.340 0.000 0.000 0.231 195 Q C 1.628 177.627 176.000 -0.002 0.000 1.097 195 Q CA 4.204 60.005 55.803 -0.003 0.000 0.992 195 Q CB -1.359 27.378 28.738 -0.002 0.000 0.999 195 Q HN 0.476 nan 8.270 nan 0.000 0.536 196 V N 0.049 119.963 119.914 0.000 0.000 2.363 196 V HA -0.372 3.748 4.120 0.000 0.000 0.254 196 V C 2.392 178.490 176.094 0.007 0.000 1.074 196 V CA 2.414 64.719 62.300 0.008 0.000 1.069 196 V CB -0.702 31.130 31.823 0.015 0.000 0.659 196 V HN 0.465 nan 8.190 nan 0.000 0.455 197 M N -0.426 119.168 119.600 -0.010 0.000 2.156 197 M HA -0.069 4.411 4.480 0.000 0.000 0.264 197 M C 1.394 177.690 176.300 -0.007 0.000 1.067 197 M CA 1.417 56.704 55.300 -0.021 0.000 1.131 197 M CB -1.180 31.379 32.600 -0.069 0.000 1.368 197 M HN 0.331 nan 8.290 nan 0.000 0.416 198 D N 1.022 121.418 120.400 -0.006 0.000 2.400 198 D HA -0.035 4.605 4.640 0.000 0.000 0.243 198 D C 0.981 177.284 176.300 0.006 0.000 1.184 198 D CA 0.400 54.401 54.000 0.001 0.000 0.853 198 D CB -0.067 40.734 40.800 0.002 0.000 0.944 198 D HN 0.483 nan 8.370 nan 0.000 0.501 199 D N -1.451 118.953 120.400 0.008 0.000 1.979 199 D HA 0.052 4.693 4.640 0.000 0.000 0.399 199 D C 0.389 176.697 176.300 0.013 0.000 1.016 199 D CA -0.170 53.836 54.000 0.010 0.000 0.928 199 D CB -0.230 40.575 40.800 0.008 0.000 1.739 199 D HN -0.011 nan 8.370 nan 0.000 0.537 200 A N 1.170 124.000 122.820 0.017 0.000 2.312 200 A HA 0.635 4.955 4.320 0.000 0.000 0.328 200 A C -1.949 175.653 177.584 0.030 0.000 1.158 200 A CA -1.333 50.718 52.037 0.023 0.000 0.821 200 A CB 1.511 20.527 19.000 0.028 0.000 1.170 200 A HN -0.110 nan 8.150 nan 0.000 0.490 201 P HA -0.202 nan 4.420 nan 0.000 0.220 201 P C 1.619 178.948 177.300 0.050 0.000 1.144 201 P CA 1.311 64.430 63.100 0.032 0.000 0.800 201 P CB -0.045 31.669 31.700 0.023 0.000 0.772 202 M N -1.093 118.544 119.600 0.062 0.000 2.124 202 M HA -0.268 4.212 4.480 0.000 0.000 0.253 202 M C 1.844 178.224 176.300 0.134 0.000 1.077 202 M CA 1.872 57.237 55.300 0.107 0.000 1.085 202 M CB -0.856 31.816 32.600 0.120 0.000 1.320 202 M HN -0.060 nan 8.290 nan 0.000 0.404 203 L N 0.510 121.784 121.223 0.084 0.000 2.064 203 L HA -0.313 4.027 4.340 0.000 0.000 0.216 203 L C 2.088 179.011 176.870 0.088 0.000 1.077 203 L CA 2.105 56.983 54.840 0.065 0.000 0.766 203 L CB -0.688 41.389 42.059 0.031 0.000 0.890 203 L HN 0.461 nan 8.230 nan 0.000 0.435 204 Q N -1.182 118.660 119.800 0.071 0.000 2.033 204 Q HA -0.113 4.227 4.340 0.000 0.000 0.196 204 Q C 2.266 178.308 176.000 0.069 0.000 0.970 204 Q CA 1.657 57.497 55.803 0.061 0.000 0.828 204 Q CB -0.307 28.454 28.738 0.039 0.000 0.895 204 Q HN 0.744 nan 8.270 nan 0.000 0.440 205 S N -0.035 115.703 115.700 0.063 0.000 2.419 205 S HA -0.218 4.252 4.470 0.000 0.000 0.235 205 S C 1.775 176.400 174.600 0.041 0.000 1.019 205 S CA 1.013 59.233 58.200 0.033 0.000 0.982 205 S CB -0.509 62.701 63.200 0.017 0.000 0.789 205 S HN 0.379 nan 8.310 nan 0.000 0.490 206 Y N 1.158 121.455 120.300 -0.006 0.000 2.395 206 Y HA 0.192 4.742 4.550 0.000 0.000 0.293 206 Y C 1.671 177.569 175.900 -0.004 0.000 1.123 206 Y CA 0.456 58.554 58.100 -0.003 0.000 1.227 206 Y CB -0.084 38.381 38.460 0.008 0.000 1.012 206 Y HN 0.227 nan 8.280 nan 0.000 0.552 207 I N -0.511 120.173 120.570 0.189 0.000 2.512 207 I HA -0.146 4.024 4.170 0.000 0.000 0.247 207 I C 1.864 178.016 176.117 0.058 0.000 1.094 207 I CA 1.097 62.469 61.300 0.120 0.000 1.427 207 I CB -0.890 37.167 38.000 0.095 0.000 1.149 207 I HN 0.059 nan 8.210 nan 0.000 0.438 208 N N 0.955 119.682 118.700 0.045 0.000 2.192 208 N HA -0.210 4.530 4.740 0.000 0.000 0.188 208 N C 1.146 176.661 175.510 0.008 0.000 1.013 208 N CA 1.540 54.605 53.050 0.024 0.000 0.863 208 N CB -0.226 38.270 38.487 0.015 0.000 0.990 208 N HN 0.398 nan 8.380 nan 0.000 0.430 209 N N -0.117 118.570 118.700 -0.022 0.000 2.436 209 N HA 0.053 4.793 4.740 0.000 0.000 0.178 209 N C 1.514 176.992 175.510 -0.052 0.000 1.026 209 N CA 0.373 53.375 53.050 -0.080 0.000 0.880 209 N CB 0.124 38.528 38.487 -0.138 0.000 1.061 209 N HN 0.108 nan 8.380 nan 0.000 0.434 210 R N 0.303 120.774 120.500 -0.049 0.000 2.062 210 R HA 0.261 4.601 4.340 0.000 0.000 0.218 210 R C 1.826 178.077 176.300 -0.081 0.000 1.161 210 R CA 0.352 56.428 56.100 -0.039 0.000 0.994 210 R CB -0.209 30.018 30.300 -0.121 0.000 0.888 210 R HN 0.046 nan 8.270 nan 0.000 0.442 211 L N 0.567 121.742 121.223 -0.080 0.000 1.961 211 L HA -0.211 4.129 4.340 0.000 0.000 0.210 211 L C 2.647 179.412 176.870 -0.176 0.000 1.072 211 L CA 1.157 55.873 54.840 -0.208 0.000 0.749 211 L CB -0.438 41.616 42.059 -0.008 0.000 0.889 211 L HN 0.284 nan 8.230 nan 0.000 0.432 212 M N -0.886 118.693 119.600 -0.036 0.000 2.065 212 M HA -0.280 4.200 4.480 0.000 0.000 0.259 212 M C 2.391 178.691 176.300 0.001 0.000 1.069 212 M CA 1.842 57.141 55.300 -0.003 0.000 1.110 212 M CB -1.479 31.140 32.600 0.031 0.000 1.328 212 M HN 0.200 nan 8.290 nan 0.000 0.405 213 Y N 1.126 121.368 120.300 -0.097 0.000 2.069 213 Y HA -0.237 4.313 4.550 0.000 0.000 0.278 213 Y C 2.340 178.184 175.900 -0.094 0.000 1.175 213 Y CA 2.155 60.203 58.100 -0.087 0.000 1.134 213 Y CB -1.026 37.378 38.460 -0.093 0.000 0.965 213 Y HN 0.254 nan 8.280 nan 0.000 0.498 214 G N -0.249 108.391 108.800 -0.266 0.000 2.421 214 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 214 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 214 G C 1.578 176.382 174.900 -0.161 0.000 1.143 214 G CA 0.757 45.670 45.100 -0.310 0.000 0.784 214 G HN 0.455 nan 8.290 nan 0.000 0.541 215 L N 1.703 122.847 121.223 -0.130 0.000 1.944 215 L HA -0.002 4.338 4.340 0.000 0.000 0.218 215 L C 3.092 179.945 176.870 -0.028 0.000 1.075 215 L CA 2.632 57.465 54.840 -0.011 0.000 0.767 215 L CB -0.992 41.070 42.059 0.006 0.000 0.890 215 L HN 0.226 nan 8.230 nan 0.000 0.434 216 A N -0.791 121.997 122.820 -0.053 0.000 1.948 216 A HA -0.247 4.073 4.320 0.000 0.000 0.220 216 A C 2.403 179.935 177.584 -0.087 0.000 1.177 216 A CA 2.172 54.177 52.037 -0.052 0.000 0.636 216 A CB -1.137 17.836 19.000 -0.045 0.000 0.815 216 A HN 0.621 nan 8.150 nan 0.000 0.449 217 L N -0.792 120.333 121.223 -0.165 0.000 2.083 217 L HA -0.169 4.171 4.340 0.000 0.000 0.209 217 L C 2.516 179.323 176.870 -0.105 0.000 1.083 217 L CA 2.245 56.969 54.840 -0.194 0.000 0.752 217 L CB -0.251 41.581 42.059 -0.378 0.000 0.899 217 L HN 0.497 nan 8.230 nan 0.000 0.433 218 K N -0.145 120.218 120.400 -0.063 0.000 2.155 218 K HA -0.243 4.077 4.320 0.000 0.000 0.203 218 K C 1.978 178.578 176.600 -0.001 0.000 1.052 218 K CA 1.376 57.657 56.287 -0.010 0.000 0.948 218 K CB -0.054 32.473 32.500 0.044 0.000 0.728 218 K HN 0.408 nan 8.250 nan 0.000 0.448 219 E N 1.088 121.287 120.200 -0.002 0.000 2.049 219 E HA -0.261 4.089 4.350 0.000 0.000 0.198 219 E C 1.584 178.186 176.600 0.004 0.000 1.007 219 E CA 1.759 58.164 56.400 0.008 0.000 0.809 219 E CB 0.025 29.728 29.700 0.005 0.000 0.749 219 E HN 0.369 nan 8.360 nan 0.000 0.450 220 E N -0.356 119.835 120.200 -0.015 0.000 2.065 220 E HA -0.238 4.112 4.350 0.000 0.000 0.201 220 E C 2.104 178.704 176.600 -0.001 0.000 1.016 220 E CA 1.027 57.418 56.400 -0.015 0.000 0.818 220 E CB -0.479 29.200 29.700 -0.036 0.000 0.749 220 E HN 0.492 nan 8.360 nan 0.000 0.453 221 G N 1.395 110.193 108.800 -0.004 0.000 2.574 221 G HA2 -0.344 3.616 3.960 0.000 0.000 0.220 221 G HA3 -0.344 3.616 3.960 0.000 0.000 0.220 221 G C 1.500 176.412 174.900 0.019 0.000 1.173 221 G CA 1.052 46.155 45.100 0.006 0.000 0.772 221 G HN 0.132 nan 8.290 nan 0.000 0.585 222 Q N 0.006 119.821 119.800 0.025 0.000 2.002 222 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 222 Q C 2.844 178.873 176.000 0.050 0.000 0.988 222 Q CA 0.996 56.820 55.803 0.036 0.000 0.843 222 Q CB -0.872 27.889 28.738 0.037 0.000 0.908 222 Q HN 0.426 nan 8.270 nan 0.000 0.420 223 L N 0.442 121.695 121.223 0.051 0.000 2.013 223 L HA -0.191 4.149 4.340 0.000 0.000 0.212 223 L C 2.319 179.231 176.870 0.070 0.000 1.073 223 L CA 1.427 56.310 54.840 0.071 0.000 0.753 223 L CB -1.175 40.916 42.059 0.054 0.000 0.890 223 L HN 0.227 nan 8.230 nan 0.000 0.432 224 L N -0.525 120.725 121.223 0.045 0.000 2.034 224 L HA -0.054 4.287 4.340 0.000 0.000 0.203 224 L C 1.287 178.179 176.870 0.036 0.000 1.074 224 L CA 1.825 56.688 54.840 0.040 0.000 0.748 224 L CB -0.654 41.417 42.059 0.020 0.000 0.905 224 L HN 0.433 nan 8.230 nan 0.000 0.439 225 N N 0.389 119.106 118.700 0.030 0.000 2.321 225 N HA 0.089 4.829 4.740 0.000 0.000 0.242 225 N C 0.450 175.978 175.510 0.029 0.000 1.141 225 N CA 0.174 53.239 53.050 0.026 0.000 0.864 225 N CB 0.337 38.835 38.487 0.017 0.000 1.100 225 N HN 0.230 nan 8.380 nan 0.000 0.510 226 G N 0.866 109.690 108.800 0.041 0.000 2.254 226 G HA2 -0.123 3.838 3.960 0.000 0.000 0.253 226 G HA3 -0.123 3.838 3.960 0.000 0.000 0.253 226 G C 0.806 175.722 174.900 0.028 0.000 1.246 226 G CA -0.002 45.121 45.100 0.037 0.000 0.946 226 G HN 0.153 nan 8.290 nan 0.000 0.474 227 D N 1.548 121.960 120.400 0.019 0.000 2.224 227 D HA 0.079 4.719 4.640 0.000 0.000 0.205 227 D C 2.165 178.468 176.300 0.005 0.000 0.965 227 D CA 2.075 56.083 54.000 0.012 0.000 0.852 227 D CB -0.077 40.730 40.800 0.011 0.000 0.947 227 D HN 0.772 nan 8.370 nan 0.000 0.494 228 G N -0.809 107.993 108.800 0.003 0.000 2.990 228 G HA2 -0.329 3.631 3.960 0.000 0.000 0.225 228 G HA3 -0.329 3.631 3.960 0.000 0.000 0.225 228 G C 0.702 175.597 174.900 -0.007 0.000 1.304 228 G CA 0.595 45.690 45.100 -0.008 0.000 0.816 228 G HN 0.452 nan 8.290 nan 0.000 0.528 229 T N 2.345 116.897 114.554 -0.005 0.000 2.946 229 T HA 0.486 4.836 4.350 0.000 0.000 0.311 229 T C 1.516 176.215 174.700 -0.001 0.000 1.063 229 T CA 1.654 63.751 62.100 -0.005 0.000 1.139 229 T CB 0.572 69.438 68.868 -0.003 0.000 0.994 229 T HN 2.226 nan 8.240 nan 0.000 0.547 230 G N 3.511 112.310 108.800 -0.003 0.000 2.566 230 G HA2 -0.279 3.681 3.960 0.000 0.000 0.280 230 G HA3 -0.279 3.681 3.960 0.000 0.000 0.280 230 G C 0.373 175.275 174.900 0.002 0.000 1.225 230 G CA 0.303 45.402 45.100 -0.001 0.000 0.966 230 G HN 0.695 nan 8.290 nan 0.000 0.560 231 D N 2.017 122.421 120.400 0.007 0.000 2.378 231 D HA 0.071 4.711 4.640 0.000 0.000 0.227 231 D C 1.009 177.319 176.300 0.017 0.000 1.012 231 D CA 0.285 54.293 54.000 0.013 0.000 0.905 231 D CB -0.261 40.550 40.800 0.017 0.000 0.895 231 D HN 0.339 nan 8.370 nan 0.000 0.532 232 N N 0.865 119.573 118.700 0.014 0.000 2.513 232 N HA 0.110 4.850 4.740 0.000 0.000 0.268 232 N C 0.183 175.701 175.510 0.012 0.000 1.180 232 N CA -0.008 53.052 53.050 0.016 0.000 0.948 232 N CB 1.407 39.901 38.487 0.013 0.000 1.083 232 N HN 0.108 nan 8.380 nan 0.000 0.455 233 L N 0.870 122.105 121.223 0.020 0.000 2.375 233 L HA 0.193 4.533 4.340 0.000 0.000 0.271 233 L C 1.206 178.080 176.870 0.007 0.000 1.107 233 L CA -0.503 54.348 54.840 0.017 0.000 0.806 233 L CB 0.740 42.822 42.059 0.038 0.000 1.146 233 L HN 0.435 nan 8.230 nan 0.000 0.447 234 E N 2.022 122.201 120.200 -0.035 0.000 2.168 234 E HA 0.062 4.412 4.350 0.000 0.000 0.254 234 E C 0.254 176.861 176.600 0.011 0.000 1.228 234 E CA -0.424 55.932 56.400 -0.073 0.000 0.956 234 E CB 0.411 29.984 29.700 -0.212 0.000 1.031 234 E HN 0.716 nan 8.360 nan 0.000 0.441 235 G N 3.811 112.659 108.800 0.079 0.000 2.484 235 G HA2 -0.036 3.925 3.960 0.000 0.000 0.235 235 G HA3 -0.036 3.925 3.960 0.000 0.000 0.235 235 G C 0.951 176.012 174.900 0.267 0.000 1.282 235 G CA -0.474 44.712 45.100 0.143 0.000 0.857 235 G HN 0.645 nan 8.290 nan 0.000 0.571 236 L N 1.819 123.149 121.223 0.177 0.000 1.976 236 L HA -0.167 4.173 4.340 0.000 0.000 0.209 236 L C 2.781 179.636 176.870 -0.024 0.000 1.071 236 L CA 1.582 56.401 54.840 -0.036 0.000 0.746 236 L CB -0.519 41.450 42.059 -0.149 0.000 0.890 236 L HN 0.508 nan 8.230 nan 0.000 0.432 237 N N 0.162 118.856 118.700 -0.011 0.000 2.133 237 N HA -0.267 4.473 4.740 0.000 0.000 0.193 237 N C 1.670 177.168 175.510 -0.019 0.000 1.012 237 N CA 1.540 54.572 53.050 -0.029 0.000 0.871 237 N CB -0.275 38.202 38.487 -0.016 0.000 1.011 237 N HN 0.303 nan 8.380 nan 0.000 0.435 238 K N 0.446 120.857 120.400 0.018 0.000 2.025 238 K HA -0.023 4.297 4.320 0.000 0.000 0.207 238 K C 1.497 178.110 176.600 0.021 0.000 1.049 238 K CA 1.036 57.334 56.287 0.018 0.000 0.933 238 K CB 0.043 32.562 32.500 0.031 0.000 0.714 238 K HN -0.006 nan 8.250 nan 0.000 0.438 239 V N 1.562 121.518 119.914 0.069 0.000 2.719 239 V HA 0.029 4.149 4.120 0.000 0.000 0.252 239 V C 1.158 177.248 176.094 -0.008 0.000 1.065 239 V CA 0.722 63.071 62.300 0.082 0.000 1.086 239 V CB -0.498 31.510 31.823 0.308 0.000 0.700 239 V HN 0.397 nan 8.190 nan 0.000 0.467 240 A N 0.530 123.312 122.820 -0.064 0.000 2.547 240 A HA 0.242 4.562 4.320 0.000 0.000 0.233 240 A C 0.672 178.189 177.584 -0.111 0.000 1.067 240 A CA 0.429 52.387 52.037 -0.132 0.000 0.763 240 A CB -0.229 18.677 19.000 -0.157 0.000 1.007 240 A HN 0.366 nan 8.150 nan 0.000 0.506 241 T N 2.060 116.535 114.554 -0.131 0.000 2.869 241 T HA 0.484 4.834 4.350 0.000 0.000 0.295 241 T C 0.867 175.504 174.700 -0.104 0.000 0.987 241 T CA 0.405 62.434 62.100 -0.118 0.000 1.109 241 T CB 0.920 69.708 68.868 -0.134 0.000 0.932 241 T HN 1.099 nan 8.240 nan 0.000 0.518 242 A N 2.894 125.660 122.820 -0.089 0.000 2.409 242 A HA 0.336 4.656 4.320 0.000 0.000 0.246 242 A C -0.189 177.378 177.584 -0.028 0.000 1.099 242 A CA -0.235 51.762 52.037 -0.067 0.000 0.789 242 A CB -0.117 18.846 19.000 -0.060 0.000 1.053 242 A HN 0.800 nan 8.150 nan 0.000 0.503 243 Y N 0.036 120.250 120.300 -0.143 0.000 2.307 243 Y HA 0.324 4.874 4.550 0.000 0.000 0.324 243 Y C 0.261 176.121 175.900 -0.066 0.000 1.238 243 Y CA -0.752 57.284 58.100 -0.108 0.000 1.280 243 Y CB 0.957 39.345 38.460 -0.119 0.000 1.248 243 Y HN 0.656 nan 8.280 nan 0.000 0.508 244 D N 3.418 123.265 120.400 -0.922 0.000 2.500 244 D HA 0.095 4.735 4.640 0.000 0.000 0.219 244 D C 0.298 176.072 176.300 -0.876 0.000 1.137 244 D CA 0.079 53.668 54.000 -0.685 0.000 0.946 244 D CB 0.824 41.367 40.800 -0.428 0.000 1.022 244 D HN 0.816 nan 8.370 nan 0.000 0.518 245 T N 0.912 115.179 114.554 -0.480 0.000 2.849 245 T HA -0.176 4.174 4.350 0.000 0.000 0.270 245 T C 1.702 176.301 174.700 -0.169 0.000 1.066 245 T CA 1.063 63.042 62.100 -0.202 0.000 1.130 245 T CB 0.014 68.867 68.868 -0.027 0.000 0.864 245 T HN 0.324 nan 8.240 nan 0.000 0.481 246 S N 0.486 116.079 115.700 -0.178 0.000 2.723 246 S HA 0.137 4.607 4.470 0.000 0.000 0.231 246 S C 1.323 175.846 174.600 -0.128 0.000 0.967 246 S CA 0.050 58.179 58.200 -0.118 0.000 0.958 246 S CB -0.502 62.645 63.200 -0.088 0.000 0.778 246 S HN 0.603 nan 8.310 nan 0.000 0.537 247 L N 0.032 121.138 121.223 -0.194 0.000 2.858 247 L HA 0.447 4.787 4.340 0.000 0.000 0.251 247 L C -0.605 176.076 176.870 -0.315 0.000 1.149 247 L CA -0.283 54.442 54.840 -0.192 0.000 0.955 247 L CB 0.041 41.997 42.059 -0.172 0.000 1.289 247 L HN 0.124 nan 8.230 nan 0.000 0.542 248 N N 1.237 119.781 118.700 -0.260 0.000 2.509 248 N HA 0.481 5.221 4.740 0.000 0.000 0.287 248 N C -0.132 175.310 175.510 -0.113 0.000 1.121 248 N CA 0.259 53.147 53.050 -0.269 0.000 0.977 248 N CB 1.836 40.290 38.487 -0.056 0.000 1.167 248 N HN 0.230 nan 8.380 nan 0.000 0.476 249 A N 0.507 123.299 122.820 -0.047 0.000 2.624 249 A HA 0.518 4.838 4.320 0.000 0.000 0.267 249 A C 1.169 178.775 177.584 0.037 0.000 1.282 249 A CA -0.301 51.739 52.037 0.006 0.000 0.934 249 A CB -0.054 18.970 19.000 0.041 0.000 1.510 249 A HN 0.577 nan 8.150 nan 0.000 0.477 250 T N 0.334 114.912 114.554 0.040 0.000 2.698 250 T HA 0.048 4.398 4.350 0.000 0.000 0.260 250 T C 1.336 176.072 174.700 0.060 0.000 1.044 250 T CA 1.478 63.606 62.100 0.046 0.000 1.149 250 T CB -0.600 68.289 68.868 0.036 0.000 0.864 250 T HN 0.909 nan 8.240 nan 0.000 0.419 251 G N 3.579 112.416 108.800 0.062 0.000 3.343 251 G HA2 0.316 4.276 3.960 0.000 0.000 0.264 251 G HA3 0.316 4.276 3.960 0.000 0.000 0.264 251 G C -0.904 174.049 174.900 0.089 0.000 0.884 251 G CA -0.417 44.723 45.100 0.066 0.000 1.916 251 G HN 0.300 nan 8.290 nan 0.000 0.618 252 D N 0.899 121.363 120.400 0.107 0.000 2.185 252 D HA 0.457 5.097 4.640 0.000 0.000 0.247 252 D C 0.585 176.966 176.300 0.134 0.000 1.027 252 D CA -0.095 53.992 54.000 0.146 0.000 0.861 252 D CB 2.163 43.082 40.800 0.199 0.000 1.202 252 D HN 0.342 nan 8.370 nan 0.000 0.453 253 T N -2.077 112.561 114.554 0.139 0.000 2.919 253 T HA 0.380 4.730 4.350 0.000 0.000 0.282 253 T C 1.241 176.041 174.700 0.167 0.000 1.020 253 T CA -0.779 61.403 62.100 0.136 0.000 0.994 253 T CB 1.937 70.876 68.868 0.117 0.000 1.180 253 T HN 0.198 nan 8.240 nan 0.000 0.566 254 R N 0.044 120.659 120.500 0.191 0.000 2.103 254 R HA -0.104 4.236 4.340 0.000 0.000 0.242 254 R C 2.711 179.127 176.300 0.194 0.000 1.142 254 R CA 1.522 57.801 56.100 0.299 0.000 0.960 254 R CB -1.102 29.332 30.300 0.223 0.000 0.858 254 R HN 0.799 nan 8.270 nan 0.000 0.439 255 A N 1.756 124.688 122.820 0.187 0.000 1.892 255 A HA -0.248 4.072 4.320 0.000 0.000 0.218 255 A C 1.579 179.270 177.584 0.179 0.000 1.188 255 A CA 2.179 54.367 52.037 0.252 0.000 0.631 255 A CB -0.619 18.601 19.000 0.367 0.000 0.822 255 A HN 0.256 nan 8.150 nan 0.000 0.447 256 D N 0.041 120.514 120.400 0.121 0.000 2.104 256 D HA -0.161 4.479 4.640 0.000 0.000 0.194 256 D C 1.758 177.984 176.300 -0.123 0.000 0.994 256 D CA 1.533 55.526 54.000 -0.012 0.000 0.830 256 D CB -0.363 40.489 40.800 0.086 0.000 0.959 256 D HN 0.545 nan 8.370 nan 0.000 0.452 257 I N 0.254 120.882 120.570 0.096 0.000 2.113 257 I HA -0.303 3.868 4.170 0.000 0.000 0.242 257 I C 1.997 178.102 176.117 -0.020 0.000 1.064 257 I CA 0.858 62.234 61.300 0.127 0.000 1.320 257 I CB -0.367 37.506 38.000 -0.212 0.000 1.028 257 I HN 0.004 nan 8.210 nan 0.000 0.406 258 I N 1.237 121.735 120.570 -0.120 0.000 2.194 258 I HA -0.313 3.857 4.170 0.000 0.000 0.246 258 I C 2.713 178.893 176.117 0.104 0.000 1.093 258 I CA 1.831 63.091 61.300 -0.066 0.000 1.355 258 I CB -0.941 37.003 38.000 -0.094 0.000 1.046 258 I HN 0.205 nan 8.210 nan 0.000 0.413 259 A N -0.152 122.732 122.820 0.107 0.000 1.865 259 A HA -0.262 4.058 4.320 0.000 0.000 0.217 259 A C 2.264 179.931 177.584 0.138 0.000 1.191 259 A CA 1.944 54.057 52.037 0.126 0.000 0.623 259 A CB -1.058 17.935 19.000 -0.011 0.000 0.826 259 A HN 0.506 nan 8.150 nan 0.000 0.444 260 H N -0.170 119.052 119.070 0.254 0.000 2.390 260 H HA -0.126 4.430 4.556 0.000 0.000 0.298 260 H C 2.517 178.107 175.328 0.438 0.000 1.106 260 H CA 1.530 57.791 56.048 0.355 0.000 1.297 260 H CB -0.775 29.227 29.762 0.400 0.000 1.375 260 H HN 0.547 nan 8.280 nan 0.000 0.509 261 A N 1.382 124.469 122.820 0.444 0.000 1.858 261 A HA -0.115 4.205 4.320 0.000 0.000 0.216 261 A C 2.681 180.421 177.584 0.260 0.000 1.190 261 A CA 1.332 53.579 52.037 0.351 0.000 0.617 261 A CB -0.881 18.268 19.000 0.247 0.000 0.827 261 A HN 0.308 nan 8.150 nan 0.000 0.443 262 I N -1.298 119.419 120.570 0.246 0.000 2.399 262 I HA -0.304 3.866 4.170 0.000 0.000 0.254 262 I C 2.459 178.707 176.117 0.218 0.000 1.146 262 I CA 1.887 63.317 61.300 0.217 0.000 1.412 262 I CB -0.450 37.694 38.000 0.240 0.000 1.076 262 I HN 0.634 nan 8.210 nan 0.000 0.432 263 Y N 1.746 122.138 120.300 0.152 0.000 2.130 263 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 263 Y C 2.614 178.583 175.900 0.114 0.000 1.124 263 Y CA 1.633 59.809 58.100 0.127 0.000 1.118 263 Y CB -0.829 37.718 38.460 0.145 0.000 0.994 263 Y HN 0.094 nan 8.280 nan 0.000 0.497 264 Q N -0.014 119.546 119.800 -0.400 0.000 2.376 264 Q HA -0.133 4.207 4.340 0.000 0.000 0.211 264 Q C 1.735 177.582 176.000 -0.255 0.000 0.986 264 Q CA 1.560 57.072 55.803 -0.486 0.000 0.886 264 Q CB -0.110 28.543 28.738 -0.142 0.000 0.927 264 Q HN 0.502 nan 8.270 nan 0.000 0.457 265 V N -0.243 119.603 119.914 -0.114 0.000 2.871 265 V HA -0.141 3.979 4.120 0.000 0.000 0.256 265 V C 1.910 177.989 176.094 -0.026 0.000 1.082 265 V CA 1.815 64.086 62.300 -0.049 0.000 1.105 265 V CB -0.278 31.560 31.823 0.024 0.000 0.713 265 V HN 0.386 nan 8.190 nan 0.000 0.473 266 T N -0.403 114.120 114.554 -0.053 0.000 2.985 266 T HA -0.087 4.263 4.350 0.000 0.000 0.266 266 T C 1.647 176.339 174.700 -0.014 0.000 1.076 266 T CA 0.773 62.878 62.100 0.008 0.000 1.135 266 T CB -0.159 68.737 68.868 0.048 0.000 0.890 266 T HN 0.558 nan 8.240 nan 0.000 0.480 267 E N 1.749 121.875 120.200 -0.123 0.000 2.396 267 E HA -0.090 4.260 4.350 0.000 0.000 0.200 267 E C 1.767 178.355 176.600 -0.020 0.000 1.023 267 E CA 1.097 57.444 56.400 -0.088 0.000 0.857 267 E CB -0.105 29.492 29.700 -0.172 0.000 0.775 267 E HN 0.553 nan 8.360 nan 0.000 0.525 268 S N -0.245 115.457 115.700 0.003 0.000 2.597 268 S HA 0.097 4.567 4.470 0.000 0.000 0.224 268 S C 0.243 174.990 174.600 0.245 0.000 0.955 268 S CA -0.231 57.991 58.200 0.038 0.000 0.933 268 S CB 0.004 63.157 63.200 -0.079 0.000 0.788 268 S HN 0.224 nan 8.310 nan 0.000 0.488 269 E N -0.556 119.772 120.200 0.212 0.000 3.286 269 E HA -0.186 4.164 4.350 0.000 0.000 0.292 269 E C -1.112 175.632 176.600 0.239 0.000 0.928 269 E CA 0.685 57.214 56.400 0.215 0.000 0.982 269 E CB -1.669 28.160 29.700 0.215 0.000 1.500 269 E HN 0.616 nan 8.360 nan 0.000 0.441 270 F N -0.151 119.789 119.950 -0.015 0.000 2.563 270 F HA 0.416 4.943 4.527 0.000 0.000 0.316 270 F C 0.629 176.427 175.800 -0.004 0.000 1.076 270 F CA -0.783 57.211 58.000 -0.012 0.000 0.921 270 F CB 1.986 40.968 39.000 -0.030 0.000 1.209 270 F HN -0.305 nan 8.300 nan 0.000 0.462 271 S N 1.056 116.837 115.700 0.136 0.000 2.616 271 S HA 0.705 5.175 4.470 0.000 0.000 0.277 271 S C -0.019 174.661 174.600 0.132 0.000 1.234 271 S CA -0.735 57.529 58.200 0.106 0.000 1.028 271 S CB 1.382 64.619 63.200 0.062 0.000 0.988 271 S HN 0.797 nan 8.310 nan 0.000 0.522 272 A N 1.666 124.562 122.820 0.126 0.000 2.507 272 A HA 0.442 4.762 4.320 0.000 0.000 0.235 272 A C 0.505 178.184 177.584 0.157 0.000 1.070 272 A CA -0.038 52.086 52.037 0.144 0.000 0.768 272 A CB 0.076 19.169 19.000 0.154 0.000 1.011 272 A HN 0.757 nan 8.150 nan 0.000 0.502 273 S N 0.824 116.649 115.700 0.209 0.000 2.479 273 S HA 0.533 5.003 4.470 0.000 0.000 0.169 273 S C -0.311 174.418 174.600 0.216 0.000 1.181 273 S CA 0.826 59.145 58.200 0.200 0.000 1.169 273 S CB -0.633 62.689 63.200 0.203 0.000 1.384 273 S HN 2.801 nan 8.310 nan 0.000 0.412 274 G N 3.131 111.972 108.800 0.068 0.000 2.697 274 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 274 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 274 G C -1.185 173.633 174.900 -0.136 0.000 1.179 274 G CA -0.545 44.473 45.100 -0.137 0.000 0.765 274 G HN 0.831 nan 8.290 nan 0.000 0.649 275 I N 0.177 120.604 120.570 -0.238 0.000 2.646 275 I HA 0.637 4.807 4.170 0.000 0.000 0.299 275 I C -0.038 175.907 176.117 -0.287 0.000 1.036 275 I CA -1.375 59.800 61.300 -0.208 0.000 1.074 275 I CB 2.451 40.278 38.000 -0.288 0.000 1.258 275 I HN 0.374 nan 8.210 nan 0.000 0.430 276 V N 6.248 126.061 119.914 -0.168 0.000 2.385 276 V HA 0.423 4.543 4.120 0.000 0.000 0.277 276 V C -0.298 175.757 176.094 -0.065 0.000 1.012 276 V CA -0.372 61.839 62.300 -0.150 0.000 0.832 276 V CB 1.451 33.219 31.823 -0.092 0.000 1.028 276 V HN 0.423 nan 8.190 nan 0.000 0.436 277 L N 2.626 123.760 121.223 -0.148 0.000 2.256 277 L HA 0.651 4.991 4.340 0.000 0.000 0.261 277 L C -0.005 176.848 176.870 -0.029 0.000 1.022 277 L CA -0.539 54.261 54.840 -0.066 0.000 0.828 277 L CB 2.272 44.222 42.059 -0.182 0.000 1.374 277 L HN 0.550 nan 8.230 nan 0.000 0.436 278 N N 0.705 119.422 118.700 0.028 0.000 2.473 278 N HA 0.226 4.966 4.740 0.000 0.000 0.291 278 N C -2.052 173.516 175.510 0.096 0.000 1.083 278 N CA -1.603 51.474 53.050 0.045 0.000 0.951 278 N CB 2.426 40.940 38.487 0.044 0.000 1.164 278 N HN 0.188 nan 8.380 nan 0.000 0.480 279 P HA -0.158 nan 4.420 nan 0.000 0.216 279 P C 1.088 178.500 177.300 0.186 0.000 1.157 279 P CA 1.541 64.735 63.100 0.158 0.000 0.880 279 P CB 0.181 31.934 31.700 0.088 0.000 0.791 280 R N -0.750 119.811 120.500 0.102 0.000 2.241 280 R HA -0.119 4.221 4.340 0.000 0.000 0.224 280 R C 1.224 177.567 176.300 0.072 0.000 1.101 280 R CA 1.325 57.470 56.100 0.075 0.000 0.995 280 R CB -0.260 30.058 30.300 0.030 0.000 0.870 280 R HN 0.237 nan 8.270 nan 0.000 0.463 281 D N -1.332 119.111 120.400 0.071 0.000 2.431 281 D HA -0.137 4.503 4.640 0.000 0.000 0.235 281 D C 1.400 177.763 176.300 0.106 0.000 0.980 281 D CA 0.334 54.327 54.000 -0.012 0.000 0.912 281 D CB -0.479 40.257 40.800 -0.107 0.000 1.056 281 D HN 0.326 nan 8.370 nan 0.000 0.494 282 W N 1.705 122.966 121.300 -0.065 0.000 2.335 282 W HA -0.295 4.365 4.660 0.000 0.000 0.311 282 W C 2.415 178.982 176.519 0.080 0.000 1.213 282 W CA 1.298 58.607 57.345 -0.059 0.000 1.274 282 W CB -0.067 29.344 29.460 -0.081 0.000 1.148 282 W HN 0.107 nan 8.180 nan 0.000 0.498 283 H N 0.512 119.712 119.070 0.217 0.000 2.394 283 H HA -0.265 4.291 4.556 0.000 0.000 0.297 283 H C 1.944 177.152 175.328 -0.200 0.000 1.113 283 H CA 2.544 58.552 56.048 -0.066 0.000 1.277 283 H CB -0.876 28.844 29.762 -0.070 0.000 1.370 283 H HN 0.306 nan 8.280 nan 0.000 0.506 284 N N -0.451 118.161 118.700 -0.147 0.000 2.028 284 N HA -0.144 4.596 4.740 0.000 0.000 0.194 284 N C 1.953 177.315 175.510 -0.246 0.000 1.050 284 N CA 1.595 54.508 53.050 -0.229 0.000 0.848 284 N CB -0.093 38.305 38.487 -0.149 0.000 1.038 284 N HN 0.351 nan 8.380 nan 0.000 0.423 285 I N 1.276 121.769 120.570 -0.129 0.000 2.315 285 I HA -0.271 3.899 4.170 0.000 0.000 0.251 285 I C 2.509 178.454 176.117 -0.286 0.000 1.125 285 I CA 0.956 62.179 61.300 -0.129 0.000 1.392 285 I CB -0.501 37.475 38.000 -0.041 0.000 1.065 285 I HN 0.294 nan 8.210 nan 0.000 0.424 286 A N 1.227 123.759 122.820 -0.480 0.000 1.986 286 A HA -0.120 4.200 4.320 0.000 0.000 0.220 286 A C 0.970 178.236 177.584 -0.531 0.000 1.171 286 A CA 1.338 52.974 52.037 -0.668 0.000 0.640 286 A CB -0.740 17.784 19.000 -0.792 0.000 0.811 286 A HN 0.458 nan 8.150 nan 0.000 0.451 287 L N -1.992 118.893 121.223 -0.564 0.000 2.401 287 L HA 0.782 5.122 4.340 0.000 0.000 0.263 287 L C -0.898 175.680 176.870 -0.488 0.000 1.004 287 L CA -0.267 54.138 54.840 -0.726 0.000 0.881 287 L CB 0.698 42.326 42.059 -0.718 0.000 1.219 287 L HN 0.046 nan 8.230 nan 0.000 0.441 288 L N 1.899 122.890 121.223 -0.387 0.000 2.393 288 L HA 0.725 5.065 4.340 0.000 0.000 0.260 288 L C -0.497 176.358 176.870 -0.026 0.000 1.002 288 L CA -0.930 53.830 54.840 -0.133 0.000 0.818 288 L CB 2.651 44.711 42.059 0.002 0.000 1.369 288 L HN 0.365 nan 8.230 nan 0.000 0.412 289 K N 0.416 120.837 120.400 0.034 0.000 2.156 289 K HA 0.343 4.663 4.320 0.000 0.000 0.254 289 K C -0.611 176.033 176.600 0.074 0.000 0.950 289 K CA -0.656 55.689 56.287 0.097 0.000 0.849 289 K CB 0.853 33.411 32.500 0.098 0.000 1.100 289 K HN 0.495 nan 8.250 nan 0.000 0.434 290 D N 2.193 122.639 120.400 0.076 0.000 3.110 290 D HA 0.102 4.742 4.640 0.000 0.000 0.254 290 D C -0.581 175.746 176.300 0.045 0.000 1.283 290 D CA -0.407 53.626 54.000 0.056 0.000 0.944 290 D CB -0.511 40.319 40.800 0.048 0.000 1.066 290 D HN 0.500 nan 8.370 nan 0.000 0.496 291 N N -0.098 118.628 118.700 0.044 0.000 2.900 291 N HA -0.234 4.506 4.740 0.000 0.000 0.240 291 N C -0.431 175.099 175.510 0.032 0.000 0.953 291 N CA 1.304 54.375 53.050 0.035 0.000 0.950 291 N CB -0.800 37.706 38.487 0.030 0.000 1.102 291 N HN 0.699 nan 8.380 nan 0.000 0.593 292 E N -1.798 118.426 120.200 0.040 0.000 2.372 292 E HA 0.439 4.789 4.350 0.000 0.000 0.279 292 E C 1.046 177.678 176.600 0.052 0.000 0.946 292 E CA 0.057 56.478 56.400 0.036 0.000 0.769 292 E CB 0.850 30.567 29.700 0.027 0.000 1.230 292 E HN 0.005 nan 8.360 nan 0.000 0.442 293 G N 2.228 111.053 108.800 0.042 0.000 2.657 293 G HA2 -0.304 3.656 3.960 0.000 0.000 0.224 293 G HA3 -0.304 3.656 3.960 0.000 0.000 0.224 293 G C 0.929 175.880 174.900 0.085 0.000 1.086 293 G CA 0.894 46.024 45.100 0.051 0.000 0.730 293 G HN 0.369 nan 8.290 nan 0.000 0.602 294 R N 0.170 120.715 120.500 0.074 0.000 2.494 294 R HA 0.032 4.372 4.340 0.000 0.000 0.291 294 R C -0.584 175.857 176.300 0.235 0.000 0.953 294 R CA 0.032 56.192 56.100 0.100 0.000 1.098 294 R CB -0.623 29.717 30.300 0.067 0.000 0.911 294 R HN 0.397 nan 8.270 nan 0.000 0.407 295 Y N 4.760 125.072 120.300 0.020 0.000 2.299 295 Y HA 0.270 4.820 4.550 0.000 0.000 0.326 295 Y C 0.708 176.644 175.900 0.061 0.000 1.164 295 Y CA -1.053 57.070 58.100 0.038 0.000 1.234 295 Y CB 0.996 39.473 38.460 0.028 0.000 1.219 295 Y HN 0.400 nan 8.280 nan 0.000 0.497 296 I N 3.632 124.313 120.570 0.184 0.000 2.577 296 I HA 0.087 4.257 4.170 0.000 0.000 0.305 296 I C -0.277 175.991 176.117 0.252 0.000 0.986 296 I CA -0.434 60.914 61.300 0.080 0.000 1.189 296 I CB 0.853 38.817 38.000 -0.060 0.000 1.355 296 I HN 0.827 nan 8.210 nan 0.000 0.476 297 F N 2.099 122.158 119.950 0.182 0.000 2.691 297 F HA -0.257 4.270 4.527 0.000 0.000 0.487 297 F C 0.972 176.849 175.800 0.129 0.000 0.547 297 F CA 1.116 59.195 58.000 0.132 0.000 0.988 297 F CB -2.054 36.925 39.000 -0.035 0.000 1.675 297 F HN 0.928 nan 8.300 nan 0.000 0.269 298 G N -0.781 108.193 108.800 0.291 0.000 2.479 298 G HA2 0.475 4.435 3.960 0.000 0.000 0.686 298 G HA3 0.475 4.435 3.960 0.000 0.000 0.686 298 G C 0.050 175.104 174.900 0.255 0.000 1.295 298 G CA -0.374 44.870 45.100 0.240 0.000 0.922 298 G HN 1.039 nan 8.290 nan 0.000 0.582 299 G N -0.428 108.551 108.800 0.298 0.000 2.683 299 G HA2 0.564 4.524 3.960 0.000 0.000 0.260 299 G HA3 0.564 4.524 3.960 0.000 0.000 0.260 299 G C -2.314 172.656 174.900 0.117 0.000 1.238 299 G CA -0.563 44.773 45.100 0.394 0.000 0.934 299 G HN 0.584 nan 8.290 nan 0.000 0.534 300 P HA 0.152 nan 4.420 nan 0.000 0.268 300 P C -0.743 176.543 177.300 -0.024 0.000 1.282 300 P CA 0.359 63.391 63.100 -0.113 0.000 0.880 300 P CB 0.477 32.058 31.700 -0.198 0.000 0.971 301 Q N 3.207 123.025 119.800 0.030 0.000 2.798 301 Q HA 0.413 4.753 4.340 0.000 0.000 0.250 301 Q C 0.366 176.437 176.000 0.119 0.000 1.006 301 Q CA -0.691 55.152 55.803 0.067 0.000 0.759 301 Q CB 1.266 30.045 28.738 0.069 0.000 1.201 301 Q HN 0.513 nan 8.270 nan 0.000 0.486 302 A N 2.301 125.228 122.820 0.180 0.000 2.748 302 A HA -0.302 4.018 4.320 0.000 0.000 0.297 302 A C 0.927 178.638 177.584 0.211 0.000 1.508 302 A CA 0.994 53.167 52.037 0.227 0.000 0.799 302 A CB -2.320 16.735 19.000 0.093 0.000 1.011 302 A HN 0.772 nan 8.150 nan 0.000 0.500 303 F N -2.029 117.799 119.950 -0.203 0.000 2.059 303 F HA -0.340 4.187 4.527 0.000 0.000 0.284 303 F C 1.756 177.399 175.800 -0.262 0.000 1.047 303 F CA 2.449 60.201 58.000 -0.413 0.000 1.313 303 F CB -2.083 36.445 39.000 -0.787 0.000 0.995 303 F HN 0.264 nan 8.300 nan 0.000 0.490 304 T N 0.725 114.937 114.554 -0.570 0.000 2.643 304 T HA -0.186 4.164 4.350 0.000 0.000 0.264 304 T C 2.276 177.033 174.700 0.094 0.000 1.045 304 T CA 2.703 64.808 62.100 0.009 0.000 1.155 304 T CB -0.768 67.959 68.868 -0.235 0.000 0.863 304 T HN 0.679 nan 8.240 nan 0.000 0.420 305 S N 2.044 117.747 115.700 0.004 0.000 2.383 305 S HA -0.124 4.346 4.470 0.000 0.000 0.229 305 S C 1.498 176.148 174.600 0.083 0.000 1.030 305 S CA 0.939 59.161 58.200 0.036 0.000 1.002 305 S CB -0.677 62.539 63.200 0.027 0.000 0.829 305 S HN 0.386 nan 8.310 nan 0.000 0.467 306 N N 2.745 121.506 118.700 0.102 0.000 3.117 306 N HA 0.049 4.789 4.740 0.000 0.000 0.323 306 N C -0.237 175.412 175.510 0.231 0.000 1.245 306 N CA -0.297 52.836 53.050 0.138 0.000 1.191 306 N CB -1.236 37.313 38.487 0.104 0.000 1.451 306 N HN 0.628 nan 8.380 nan 0.000 0.555 307 I N -0.658 120.027 120.570 0.191 0.000 2.880 307 I HA 0.007 4.177 4.170 0.000 0.000 0.296 307 I C 0.897 177.130 176.117 0.193 0.000 1.220 307 I CA -0.216 61.187 61.300 0.170 0.000 1.435 307 I CB -0.004 38.047 38.000 0.084 0.000 1.339 307 I HN 0.204 nan 8.210 nan 0.000 0.583 308 M N 5.160 124.812 119.600 0.087 0.000 2.314 308 M HA 0.393 4.873 4.480 0.000 0.000 0.342 308 M C -0.570 175.871 176.300 0.235 0.000 1.171 308 M CA -0.362 54.975 55.300 0.062 0.000 1.098 308 M CB 0.580 32.933 32.600 -0.412 0.000 1.559 308 M HN 0.831 nan 8.290 nan 0.000 0.459 309 W N 2.450 123.886 121.300 0.227 0.000 5.950 309 W HA -0.253 4.407 4.660 0.000 0.000 0.383 309 W C 1.110 177.681 176.519 0.087 0.000 1.418 309 W CA -0.037 57.385 57.345 0.128 0.000 0.994 309 W CB -2.191 27.340 29.460 0.117 0.000 2.552 309 W HN 1.307 nan 8.180 nan 0.000 1.551 310 G N -0.477 108.524 108.800 0.335 0.000 2.674 310 G HA2 -0.410 3.550 3.960 0.000 0.000 0.236 310 G HA3 -0.410 3.550 3.960 0.000 0.000 0.236 310 G C 0.408 175.394 174.900 0.144 0.000 1.178 310 G CA 0.677 45.895 45.100 0.196 0.000 0.721 310 G HN 0.304 nan 8.290 nan 0.000 0.515 311 L N 3.702 125.018 121.223 0.156 0.000 2.525 311 L HA 0.251 4.591 4.340 0.000 0.000 0.278 311 L C -1.085 175.793 176.870 0.015 0.000 1.218 311 L CA -1.253 53.636 54.840 0.082 0.000 0.878 311 L CB 0.098 42.214 42.059 0.095 0.000 1.127 311 L HN 0.214 nan 8.230 nan 0.000 0.492 312 P HA 0.149 nan 4.420 nan 0.000 0.274 312 P C -0.945 176.256 177.300 -0.165 0.000 1.237 312 P CA -0.253 62.803 63.100 -0.073 0.000 0.793 312 P CB 1.430 33.083 31.700 -0.079 0.000 0.977 313 V N 1.673 121.478 119.914 -0.181 0.000 2.656 313 V HA 0.285 4.405 4.120 0.000 0.000 0.307 313 V C 0.031 175.981 176.094 -0.240 0.000 1.051 313 V CA -0.658 61.453 62.300 -0.315 0.000 0.893 313 V CB 2.362 33.882 31.823 -0.505 0.000 0.999 313 V HN 0.242 nan 8.190 nan 0.000 0.426 314 V N 6.166 125.917 119.914 -0.272 0.000 2.320 314 V HA 0.341 4.461 4.120 0.000 0.000 0.268 314 V C -2.414 173.585 176.094 -0.157 0.000 1.021 314 V CA -1.318 60.868 62.300 -0.190 0.000 0.813 314 V CB 1.775 33.479 31.823 -0.199 0.000 1.054 314 V HN 0.756 nan 8.190 nan 0.000 0.444 315 P HA 0.280 nan 4.420 nan 0.000 0.284 315 P C -0.299 176.979 177.300 -0.036 0.000 1.343 315 P CA 0.298 63.371 63.100 -0.045 0.000 0.826 315 P CB 1.625 33.357 31.700 0.052 0.000 0.956 316 T N 2.267 116.800 114.554 -0.035 0.000 2.910 316 T HA 0.302 4.652 4.350 0.000 0.000 0.287 316 T C 1.140 175.831 174.700 -0.015 0.000 1.050 316 T CA -0.679 61.402 62.100 -0.031 0.000 1.011 316 T CB 1.079 69.920 68.868 -0.045 0.000 1.195 316 T HN 0.044 nan 8.240 nan 0.000 0.540 317 K N 0.930 121.319 120.400 -0.019 0.000 2.365 317 K HA 0.220 4.540 4.320 0.000 0.000 0.197 317 K C 2.058 178.653 176.600 -0.008 0.000 1.042 317 K CA 0.887 57.168 56.287 -0.010 0.000 0.987 317 K CB -0.644 31.847 32.500 -0.016 0.000 0.779 317 K HN 0.584 nan 8.250 nan 0.000 0.484 318 A N 1.425 124.236 122.820 -0.015 0.000 1.851 318 A HA -0.178 4.142 4.320 0.000 0.000 0.216 318 A C 1.423 179.010 177.584 0.003 0.000 1.195 318 A CA 0.975 53.007 52.037 -0.008 0.000 0.622 318 A CB -0.495 18.498 19.000 -0.013 0.000 0.831 318 A HN 0.316 nan 8.150 nan 0.000 0.444 319 Q N 0.097 119.900 119.800 0.005 0.000 2.330 319 Q HA 0.454 4.794 4.340 0.000 0.000 0.279 319 Q C -0.025 175.992 176.000 0.030 0.000 1.024 319 Q CA 0.549 56.364 55.803 0.020 0.000 0.900 319 Q CB 0.435 29.186 28.738 0.022 0.000 1.221 319 Q HN 0.582 nan 8.270 nan 0.000 0.396 320 A N 3.253 126.097 122.820 0.039 0.000 2.346 320 A HA 0.618 4.938 4.320 0.000 0.000 0.252 320 A C -0.332 177.290 177.584 0.063 0.000 1.089 320 A CA 0.003 52.067 52.037 0.045 0.000 0.797 320 A CB 0.044 19.071 19.000 0.045 0.000 1.047 320 A HN 0.972 nan 8.150 nan 0.000 0.494 321 A N -0.097 122.755 122.820 0.053 0.000 2.409 321 A HA 0.517 4.837 4.320 0.000 0.000 0.262 321 A C 1.479 179.111 177.584 0.080 0.000 1.113 321 A CA 0.587 52.654 52.037 0.050 0.000 0.790 321 A CB -0.714 18.303 19.000 0.029 0.000 1.046 321 A HN 2.711 nan 8.150 nan 0.000 0.496 322 G N 2.167 111.021 108.800 0.090 0.000 2.225 322 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 322 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 322 G C 0.434 175.591 174.900 0.428 0.000 0.988 322 G CA 0.598 45.812 45.100 0.190 0.000 0.625 322 G HN 1.184 nan 8.290 nan 0.000 0.527 323 T N 1.390 116.128 114.554 0.307 0.000 2.867 323 T HA 0.690 5.040 4.350 0.000 0.000 0.282 323 T C -0.384 174.540 174.700 0.374 0.000 1.000 323 T CA 0.342 62.614 62.100 0.286 0.000 1.042 323 T CB 1.432 70.367 68.868 0.112 0.000 0.973 323 T HN 0.995 nan 8.240 nan 0.000 0.465 324 F N -0.734 119.253 119.950 0.063 0.000 2.643 324 F HA 0.857 5.384 4.527 0.000 0.000 0.314 324 F C -0.570 175.226 175.800 -0.007 0.000 1.096 324 F CA -1.332 56.683 58.000 0.025 0.000 0.953 324 F CB 1.211 40.235 39.000 0.039 0.000 1.345 324 F HN 0.572 nan 8.300 nan 0.000 0.468 325 T N 0.202 114.801 114.554 0.074 0.000 3.032 325 T HA 0.713 5.063 4.350 0.000 0.000 0.312 325 T C -1.022 173.806 174.700 0.213 0.000 1.078 325 T CA -0.349 61.765 62.100 0.023 0.000 1.028 325 T CB 0.840 69.737 68.868 0.048 0.000 1.091 325 T HN 1.748 nan 8.240 nan 0.000 0.457 326 V N -0.756 119.271 119.914 0.188 0.000 3.105 326 V HA 1.100 5.220 4.120 0.000 0.000 0.311 326 V C 0.341 176.504 176.094 0.115 0.000 1.287 326 V CA -0.257 62.233 62.300 0.318 0.000 1.066 326 V CB 1.152 33.106 31.823 0.218 0.000 1.105 326 V HN 1.995 nan 8.190 nan 0.000 0.462 327 G N -0.909 107.991 108.800 0.168 0.000 2.369 327 G HA2 0.474 4.434 3.960 0.000 0.000 0.295 327 G HA3 0.474 4.434 3.960 0.000 0.000 0.295 327 G C -0.033 174.848 174.900 -0.031 0.000 1.298 327 G CA -0.203 44.809 45.100 -0.146 0.000 0.940 327 G HN 1.884 nan 8.290 nan 0.000 0.536 328 G N -0.369 108.367 108.800 -0.107 0.000 3.636 328 G HA2 0.490 4.450 3.960 0.000 0.000 0.260 328 G HA3 0.490 4.450 3.960 0.000 0.000 0.260 328 G C 0.838 175.745 174.900 0.013 0.000 1.014 328 G CA -0.073 45.069 45.100 0.071 0.000 1.797 328 G HN 0.493 nan 8.290 nan 0.000 0.637 329 F N 0.082 120.006 119.950 -0.042 0.000 2.346 329 F HA -0.154 4.373 4.527 0.000 0.000 0.301 329 F C 2.206 177.970 175.800 -0.060 0.000 1.070 329 F CA 1.046 58.997 58.000 -0.082 0.000 1.407 329 F CB -0.002 38.948 39.000 -0.082 0.000 1.072 329 F HN 0.368 nan 8.300 nan 0.000 0.543 330 D N -0.261 120.248 120.400 0.181 0.000 2.144 330 D HA -0.182 4.458 4.640 0.000 0.000 0.199 330 D C 1.866 178.219 176.300 0.088 0.000 0.984 330 D CA 1.377 55.444 54.000 0.111 0.000 0.834 330 D CB 0.109 40.974 40.800 0.110 0.000 0.955 330 D HN 0.284 nan 8.370 nan 0.000 0.465 331 M N -0.996 118.682 119.600 0.130 0.000 2.251 331 M HA 0.326 4.806 4.480 0.000 0.000 0.308 331 M C 1.485 177.810 176.300 0.041 0.000 0.967 331 M CA 0.108 55.525 55.300 0.195 0.000 1.103 331 M CB 0.612 33.497 32.600 0.476 0.000 1.815 331 M HN -0.025 nan 8.290 nan 0.000 0.623 332 A N -0.259 122.484 122.820 -0.128 0.000 1.873 332 A HA -0.005 4.315 4.320 0.000 0.000 0.218 332 A C 1.149 178.483 177.584 -0.418 0.000 1.193 332 A CA 1.875 53.699 52.037 -0.355 0.000 0.629 332 A CB -0.446 18.284 19.000 -0.451 0.000 0.826 332 A HN 0.433 nan 8.150 nan 0.000 0.447 333 S N -2.833 112.599 115.700 -0.447 0.000 2.697 333 S HA 0.607 5.077 4.470 0.000 0.000 0.289 333 S C -0.705 173.569 174.600 -0.543 0.000 1.149 333 S CA -0.637 57.182 58.200 -0.635 0.000 0.850 333 S CB 1.750 64.706 63.200 -0.407 0.000 1.151 333 S HN 0.578 nan 8.310 nan 0.000 0.491 334 Q N 0.394 119.864 119.800 -0.550 0.000 2.456 334 Q HA 0.788 5.128 4.340 0.000 0.000 0.283 334 Q C -1.982 173.998 176.000 -0.033 0.000 1.084 334 Q CA -0.664 54.990 55.803 -0.248 0.000 0.801 334 Q CB 2.208 30.850 28.738 -0.160 0.000 1.434 334 Q HN 0.505 nan 8.270 nan 0.000 0.419 335 V N 2.585 122.463 119.914 -0.060 0.000 2.680 335 V HA 0.696 4.816 4.120 0.000 0.000 0.309 335 V C -1.791 174.259 176.094 -0.073 0.000 1.052 335 V CA -0.405 61.924 62.300 0.049 0.000 0.908 335 V CB 1.501 33.327 31.823 0.006 0.000 1.001 335 V HN 0.722 nan 8.190 nan 0.000 0.431 336 F N 3.501 123.464 119.950 0.022 0.000 2.518 336 F HA 0.562 5.089 4.527 0.000 0.000 0.323 336 F C -0.057 175.761 175.800 0.029 0.000 1.129 336 F CA -0.890 57.129 58.000 0.032 0.000 0.920 336 F CB 1.900 40.928 39.000 0.047 0.000 1.160 336 F HN 0.426 nan 8.300 nan 0.000 0.440 337 D N 2.705 123.191 120.400 0.143 0.000 2.329 337 D HA 0.217 4.857 4.640 0.000 0.000 0.232 337 D C 0.955 177.321 176.300 0.110 0.000 1.088 337 D CA -0.272 53.787 54.000 0.100 0.000 0.835 337 D CB 2.083 42.911 40.800 0.047 0.000 1.078 337 D HN 0.440 nan 8.370 nan 0.000 0.495 338 R N 2.547 123.108 120.500 0.101 0.000 2.156 338 R HA 0.211 4.551 4.340 0.000 0.000 0.207 338 R C 0.169 176.505 176.300 0.060 0.000 1.040 338 R CA 0.691 56.841 56.100 0.084 0.000 1.013 338 R CB 0.376 30.720 30.300 0.074 0.000 0.931 338 R HN 0.509 nan 8.270 nan 0.000 0.465 339 M N 0.608 120.241 119.600 0.055 0.000 2.322 339 M HA 0.288 4.768 4.480 0.000 0.000 0.285 339 M C -1.588 174.737 176.300 0.041 0.000 1.119 339 M CA -0.790 54.536 55.300 0.044 0.000 0.953 339 M CB 1.800 34.424 32.600 0.040 0.000 1.701 339 M HN -0.043 nan 8.290 nan 0.000 0.479 340 D N 2.197 122.618 120.400 0.036 0.000 2.346 340 D HA 0.313 4.953 4.640 0.000 0.000 0.249 340 D C -0.133 176.189 176.300 0.036 0.000 1.308 340 D CA 0.121 54.141 54.000 0.033 0.000 0.987 340 D CB 0.713 41.530 40.800 0.028 0.000 1.114 340 D HN 0.724 nan 8.370 nan 0.000 0.529 341 A N 0.511 123.352 122.820 0.035 0.000 2.350 341 A HA 0.434 4.754 4.320 0.000 0.000 0.293 341 A C 0.309 177.918 177.584 0.041 0.000 1.231 341 A CA -0.336 51.726 52.037 0.041 0.000 0.883 341 A CB -0.292 18.732 19.000 0.039 0.000 1.133 341 A HN 0.447 nan 8.150 nan 0.000 0.533 342 T N -0.200 114.381 114.554 0.045 0.000 2.885 342 T HA 0.676 5.026 4.350 0.000 0.000 0.285 342 T C -0.208 174.522 174.700 0.051 0.000 1.019 342 T CA -0.324 61.801 62.100 0.042 0.000 1.010 342 T CB 1.241 70.130 68.868 0.036 0.000 1.022 342 T HN 1.444 nan 8.240 nan 0.000 0.466 343 V N -0.407 119.536 119.914 0.048 0.000 2.555 343 V HA 0.828 4.948 4.120 0.000 0.000 0.302 343 V C -0.740 175.382 176.094 0.046 0.000 1.038 343 V CA -0.842 61.492 62.300 0.056 0.000 0.887 343 V CB 1.373 33.230 31.823 0.057 0.000 0.991 343 V HN 1.075 nan 8.190 nan 0.000 0.434 344 E N 2.274 122.505 120.200 0.051 0.000 2.367 344 E HA 0.689 5.039 4.350 0.000 0.000 0.273 344 E C -0.970 175.655 176.600 0.041 0.000 0.903 344 E CA -0.891 55.531 56.400 0.038 0.000 0.764 344 E CB 2.829 32.546 29.700 0.029 0.000 1.252 344 E HN 0.922 nan 8.360 nan 0.000 0.446 345 V N -1.206 118.725 119.914 0.028 0.000 3.193 345 V HA 0.658 4.778 4.120 0.000 0.000 0.320 345 V C 0.286 176.392 176.094 0.021 0.000 1.112 345 V CA -0.229 62.086 62.300 0.026 0.000 1.026 345 V CB 1.561 33.395 31.823 0.017 0.000 1.128 345 V HN 0.726 nan 8.190 nan 0.000 0.452 346 S N -0.281 115.433 115.700 0.024 0.000 3.316 346 S HA 0.264 4.734 4.470 0.000 0.000 0.174 346 S C 1.346 175.963 174.600 0.029 0.000 0.734 346 S CA 0.651 58.861 58.200 0.018 0.000 0.861 346 S CB -0.166 63.044 63.200 0.017 0.000 1.009 346 S HN 1.307 nan 8.310 nan 0.000 0.728 347 R N 0.270 120.800 120.500 0.049 0.000 3.785 347 R HA -0.178 4.162 4.340 0.000 0.000 0.476 347 R C -0.304 176.070 176.300 0.122 0.000 0.905 347 R CA 1.974 58.129 56.100 0.090 0.000 1.412 347 R CB -2.021 28.334 30.300 0.090 0.000 2.077 347 R HN 0.624 nan 8.270 nan 0.000 0.504 348 E N -0.094 120.134 120.200 0.046 0.000 2.641 348 E HA 0.141 4.491 4.350 0.000 0.000 0.224 348 E C -0.337 176.254 176.600 -0.016 0.000 0.951 348 E CA -0.129 56.264 56.400 -0.012 0.000 1.102 348 E CB 0.429 30.077 29.700 -0.086 0.000 1.091 348 E HN 0.265 nan 8.360 nan 0.000 0.507 349 D N 1.640 122.042 120.400 0.002 0.000 2.372 349 D HA 0.067 4.707 4.640 0.000 0.000 0.243 349 D C 0.795 177.093 176.300 -0.004 0.000 1.121 349 D CA 0.202 54.190 54.000 -0.020 0.000 0.898 349 D CB 0.689 41.467 40.800 -0.036 0.000 1.202 349 D HN 0.010 nan 8.370 nan 0.000 0.428 350 R N 1.012 121.497 120.500 -0.025 0.000 3.614 350 R HA -0.260 4.080 4.340 0.000 0.000 0.542 350 R C 0.506 176.818 176.300 0.021 0.000 0.241 350 R CA 2.438 58.531 56.100 -0.012 0.000 1.684 350 R CB -1.079 29.212 30.300 -0.015 0.000 0.889 350 R HN 0.726 nan 8.270 nan 0.000 0.611 351 D N 0.450 120.872 120.400 0.037 0.000 2.755 351 D HA 0.118 4.758 4.640 0.000 0.000 0.257 351 D C -0.185 176.163 176.300 0.081 0.000 1.291 351 D CA -0.072 53.965 54.000 0.062 0.000 0.836 351 D CB -0.149 40.679 40.800 0.047 0.000 1.059 351 D HN 0.282 nan 8.370 nan 0.000 0.486 352 N N -0.099 118.657 118.700 0.093 0.000 2.463 352 N HA 0.027 4.767 4.740 0.000 0.000 0.181 352 N C 0.902 176.499 175.510 0.146 0.000 1.078 352 N CA 0.012 53.121 53.050 0.099 0.000 0.902 352 N CB -0.251 38.286 38.487 0.084 0.000 0.970 352 N HN 0.113 nan 8.380 nan 0.000 0.451 353 F N 1.067 121.017 119.950 0.001 0.000 2.186 353 F HA -0.077 4.450 4.527 0.000 0.000 0.299 353 F C 1.732 177.533 175.800 0.002 0.000 1.090 353 F CA 0.799 58.799 58.000 -0.000 0.000 1.307 353 F CB -0.287 38.711 39.000 -0.003 0.000 1.019 353 F HN -0.189 nan 8.300 nan 0.000 0.489 354 V N 0.554 120.469 119.914 0.001 0.000 2.221 354 V HA -0.282 3.838 4.120 0.000 0.000 0.240 354 V C 2.094 178.132 176.094 -0.093 0.000 1.041 354 V CA 2.194 64.434 62.300 -0.099 0.000 0.991 354 V CB -0.799 31.018 31.823 -0.010 0.000 0.634 354 V HN 0.121 nan 8.190 nan 0.000 0.450 355 K N 1.382 121.766 120.400 -0.027 0.000 2.574 355 K HA -0.077 4.243 4.320 0.000 0.000 0.193 355 K C 0.553 177.140 176.600 -0.023 0.000 1.035 355 K CA 0.747 57.022 56.287 -0.019 0.000 0.982 355 K CB -0.705 31.800 32.500 0.009 0.000 0.795 355 K HN 0.840 nan 8.250 nan 0.000 0.491 356 N N 0.097 118.774 118.700 -0.039 0.000 2.716 356 N HA -0.242 4.498 4.740 0.000 0.000 0.250 356 N C -0.803 174.711 175.510 0.006 0.000 1.033 356 N CA 1.008 54.041 53.050 -0.029 0.000 0.727 356 N CB -2.025 36.424 38.487 -0.063 0.000 0.950 356 N HN 0.225 nan 8.380 nan 0.000 0.541 357 M N 0.190 119.808 119.600 0.029 0.000 2.495 357 M HA 0.243 4.723 4.480 0.000 0.000 0.346 357 M C -0.536 175.791 176.300 0.045 0.000 1.251 357 M CA -0.975 54.346 55.300 0.034 0.000 1.249 357 M CB 0.408 33.037 32.600 0.049 0.000 1.229 357 M HN 0.030 nan 8.290 nan 0.000 0.450 358 L N 2.258 123.497 121.223 0.028 0.000 2.525 358 L HA 0.060 4.400 4.340 0.000 0.000 0.278 358 L C 0.650 177.541 176.870 0.035 0.000 1.218 358 L CA 1.049 55.907 54.840 0.030 0.000 0.878 358 L CB -0.127 41.937 42.059 0.007 0.000 1.127 358 L HN 0.495 nan 8.230 nan 0.000 0.492 359 T N 4.802 119.391 114.554 0.058 0.000 2.758 359 T HA 0.611 4.961 4.350 0.000 0.000 0.285 359 T C 0.200 174.954 174.700 0.090 0.000 0.981 359 T CA -0.312 61.848 62.100 0.100 0.000 0.965 359 T CB 0.419 69.354 68.868 0.112 0.000 0.927 359 T HN 0.260 nan 8.240 nan 0.000 0.448 360 I N 3.801 124.438 120.570 0.111 0.000 2.385 360 I HA 0.545 4.715 4.170 0.000 0.000 0.294 360 I C -0.565 175.662 176.117 0.183 0.000 0.988 360 I CA -0.922 60.440 61.300 0.104 0.000 1.265 360 I CB 1.402 39.441 38.000 0.065 0.000 1.388 360 I HN 0.320 nan 8.210 nan 0.000 0.480 361 L N 6.766 128.078 121.223 0.149 0.000 2.388 361 L HA 0.669 5.009 4.340 0.000 0.000 0.264 361 L C -1.445 175.511 176.870 0.143 0.000 0.998 361 L CA -0.237 54.712 54.840 0.183 0.000 0.817 361 L CB 1.950 44.083 42.059 0.124 0.000 1.338 361 L HN 0.774 nan 8.230 nan 0.000 0.414 362 C N 4.474 123.874 119.300 0.167 0.000 2.516 362 C HA 0.803 5.263 4.460 0.000 0.000 0.338 362 C C -0.538 174.526 174.990 0.124 0.000 1.132 362 C CA -0.186 58.907 59.018 0.124 0.000 1.310 362 C CB 0.694 28.501 27.740 0.113 0.000 1.898 362 C HN 1.008 nan 8.230 nan 0.000 0.452 363 E N 4.103 124.357 120.200 0.090 0.000 2.449 363 E HA 0.894 5.244 4.350 0.000 0.000 0.254 363 E C -1.318 175.320 176.600 0.063 0.000 0.907 363 E CA -0.682 55.766 56.400 0.080 0.000 0.840 363 E CB 1.854 31.593 29.700 0.066 0.000 1.459 363 E HN 0.779 nan 8.360 nan 0.000 0.407 364 E N -0.387 119.847 120.200 0.057 0.000 2.403 364 E HA 0.506 4.856 4.350 0.000 0.000 0.280 364 E C -1.375 175.255 176.600 0.049 0.000 1.101 364 E CA -1.070 55.360 56.400 0.050 0.000 0.856 364 E CB 1.410 31.139 29.700 0.049 0.000 1.303 364 E HN 0.449 nan 8.360 nan 0.000 0.441 365 R N 0.638 121.167 120.500 0.049 0.000 2.621 365 R HA 0.723 5.063 4.340 0.000 0.000 0.292 365 R C -0.962 175.375 176.300 0.063 0.000 0.969 365 R CA -0.683 55.447 56.100 0.051 0.000 0.887 365 R CB 1.427 31.753 30.300 0.045 0.000 1.180 365 R HN 0.553 nan 8.270 nan 0.000 0.450 366 L N -1.036 120.228 121.223 0.068 0.000 2.933 366 L HA 0.979 5.319 4.340 0.000 0.000 0.271 366 L C -1.636 175.290 176.870 0.094 0.000 1.071 366 L CA -1.205 53.690 54.840 0.093 0.000 0.938 366 L CB 1.339 43.450 42.059 0.086 0.000 1.534 366 L HN 0.617 nan 8.230 nan 0.000 0.396 367 A N 0.795 123.694 122.820 0.131 0.000 2.465 367 A HA 0.753 5.073 4.320 0.000 0.000 0.292 367 A C -1.913 175.761 177.584 0.151 0.000 1.041 367 A CA -0.318 51.785 52.037 0.110 0.000 0.718 367 A CB 1.383 20.423 19.000 0.066 0.000 1.266 367 A HN 1.038 nan 8.150 nan 0.000 0.403 368 L N 2.562 123.850 121.223 0.108 0.000 2.275 368 L HA 0.842 5.182 4.340 0.000 0.000 0.288 368 L C 0.153 177.080 176.870 0.094 0.000 1.046 368 L CA -0.027 54.886 54.840 0.123 0.000 0.805 368 L CB 1.189 43.324 42.059 0.128 0.000 1.193 368 L HN 1.041 nan 8.230 nan 0.000 0.426 369 A N 4.238 127.118 122.820 0.101 0.000 2.355 369 A HA 0.598 4.918 4.320 0.000 0.000 0.317 369 A C -1.116 176.473 177.584 0.007 0.000 1.094 369 A CA -0.484 51.530 52.037 -0.038 0.000 0.764 369 A CB 0.470 19.346 19.000 -0.206 0.000 1.230 369 A HN 0.884 nan 8.150 nan 0.000 0.448 370 H N 2.508 121.476 119.070 -0.171 0.000 2.638 370 H HA 0.266 4.822 4.556 0.000 0.000 0.303 370 H C -0.266 175.059 175.328 -0.004 0.000 1.034 370 H CA -0.416 55.550 56.048 -0.138 0.000 1.225 370 H CB 0.829 30.567 29.762 -0.040 0.000 1.394 370 H HN 0.845 nan 8.280 nan 0.000 0.477 371 Y N 1.988 122.185 120.300 -0.172 0.000 2.153 371 Y HA -0.024 4.526 4.550 0.000 0.000 0.289 371 Y C 1.527 177.328 175.900 -0.165 0.000 1.119 371 Y CA 0.172 58.166 58.100 -0.177 0.000 1.116 371 Y CB 0.550 38.896 38.460 -0.190 0.000 1.004 371 Y HN 0.218 nan 8.280 nan 0.000 0.501 372 R N 1.037 121.487 120.500 -0.084 0.000 2.443 372 R HA 0.224 4.564 4.340 0.000 0.000 0.287 372 R C -2.628 173.518 176.300 -0.257 0.000 1.425 372 R CA -1.728 54.236 56.100 -0.227 0.000 1.300 372 R CB 0.860 30.895 30.300 -0.440 0.000 1.129 372 R HN -0.052 nan 8.270 nan 0.000 0.577 373 P HA -0.132 nan 4.420 nan 0.000 0.218 373 P C 0.627 177.803 177.300 -0.207 0.000 1.146 373 P CA 1.377 64.378 63.100 -0.166 0.000 0.813 373 P CB 0.350 32.007 31.700 -0.071 0.000 0.778 374 T N -1.225 113.209 114.554 -0.200 0.000 3.051 374 T HA -0.032 4.318 4.350 0.000 0.000 0.269 374 T C 1.593 176.157 174.700 -0.226 0.000 1.127 374 T CA 1.171 63.156 62.100 -0.192 0.000 1.107 374 T CB -0.527 68.243 68.868 -0.162 0.000 0.898 374 T HN 0.105 nan 8.240 nan 0.000 0.517 375 A N 0.679 123.311 122.820 -0.313 0.000 2.278 375 A HA 0.445 4.765 4.320 0.000 0.000 0.212 375 A C 0.600 177.985 177.584 -0.331 0.000 1.213 375 A CA 0.042 51.875 52.037 -0.341 0.000 0.840 375 A CB -0.207 18.462 19.000 -0.551 0.000 0.866 375 A HN 0.514 nan 8.150 nan 0.000 0.489 376 I N 0.153 120.532 120.570 -0.317 0.000 2.571 376 I HA 0.396 4.566 4.170 0.000 0.000 0.289 376 I C -1.501 174.484 176.117 -0.220 0.000 1.115 376 I CA -0.733 60.360 61.300 -0.345 0.000 1.045 376 I CB 2.174 39.890 38.000 -0.474 0.000 1.238 376 I HN -0.083 nan 8.210 nan 0.000 0.424 377 I N 5.746 126.221 120.570 -0.160 0.000 2.530 377 I HA 0.445 4.615 4.170 0.000 0.000 0.297 377 I C -0.259 175.751 176.117 -0.178 0.000 1.011 377 I CA -0.500 60.731 61.300 -0.115 0.000 1.107 377 I CB 1.828 39.818 38.000 -0.017 0.000 1.285 377 I HN 0.419 nan 8.210 nan 0.000 0.436 378 K N 3.445 123.717 120.400 -0.214 0.000 2.426 378 K HA 0.820 5.140 4.320 0.000 0.000 0.254 378 K C -0.679 175.659 176.600 -0.437 0.000 0.936 378 K CA -0.443 55.635 56.287 -0.349 0.000 0.801 378 K CB 1.705 34.076 32.500 -0.214 0.000 1.139 378 K HN 0.861 nan 8.250 nan 0.000 0.424 379 G N 0.956 109.187 108.800 -0.949 0.000 2.975 379 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 379 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 379 G C -1.330 173.231 174.900 -0.565 0.000 1.334 379 G CA -0.494 44.158 45.100 -0.746 0.000 0.843 379 G HN 0.460 nan 8.290 nan 0.000 0.548 380 T N -0.124 114.408 114.554 -0.037 0.000 3.012 380 T HA 0.315 4.665 4.350 0.000 0.000 0.330 380 T C -1.401 173.428 174.700 0.214 0.000 1.321 380 T CA -0.415 61.836 62.100 0.251 0.000 1.067 380 T CB 1.278 70.240 68.868 0.156 0.000 1.235 380 T HN 0.318 nan 8.240 nan 0.000 0.479 381 F N 2.959 123.037 119.950 0.214 0.000 2.679 381 F HA 0.219 4.746 4.527 0.000 0.000 0.351 381 F C 1.545 177.399 175.800 0.089 0.000 1.279 381 F CA -0.911 57.152 58.000 0.105 0.000 1.227 381 F CB -0.718 38.298 39.000 0.026 0.000 1.623 381 F HN 0.518 nan 8.300 nan 0.000 0.666 382 S N 0.397 116.221 115.700 0.205 0.000 2.946 382 S HA 0.058 4.528 4.470 0.000 0.000 0.349 382 S C 0.601 175.283 174.600 0.137 0.000 1.189 382 S CA -0.640 57.649 58.200 0.149 0.000 1.285 382 S CB -0.224 63.044 63.200 0.113 0.000 1.010 382 S HN 0.380 nan 8.310 nan 0.000 0.538 383 S N 0.000 115.774 115.700 0.124 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.257 58.200 0.095 0.000 1.107 383 S CB 0.000 63.246 63.200 0.078 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517