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_C 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 0.000 176.301 176.300 0.002 0.000 1.140 119 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 119 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 120 Q N 3.437 123.238 119.800 0.002 0.000 2.315 120 Q HA 0.119 4.459 4.340 0.000 0.000 0.289 120 Q C -0.529 175.475 176.000 0.006 0.000 1.044 120 Q CA 0.768 56.573 55.803 0.004 0.000 0.920 120 Q CB 0.823 29.564 28.738 0.005 0.000 1.214 120 Q HN 0.801 nan 8.270 nan 0.000 0.392 121 I N 2.772 123.347 120.570 0.007 0.000 3.685 121 I HA 0.215 4.386 4.170 0.000 0.000 0.258 121 I C -1.724 174.399 176.117 0.010 0.000 1.135 121 I CA -0.002 61.304 61.300 0.009 0.000 1.436 121 I CB -1.327 36.679 38.000 0.010 0.000 1.670 121 I HN 0.591 nan 8.210 nan 0.000 0.424 122 P HA 0.369 nan 4.420 nan 0.000 0.298 122 P C 0.479 177.786 177.300 0.011 0.000 1.334 122 P CA -0.142 62.964 63.100 0.011 0.000 0.942 122 P CB 2.604 34.309 31.700 0.009 0.000 1.162 123 G N 1.839 110.646 108.800 0.012 0.000 2.496 123 G HA2 -0.041 3.919 3.960 0.000 0.000 0.214 123 G HA3 -0.041 3.919 3.960 0.000 0.000 0.214 123 G C 0.990 175.899 174.900 0.014 0.000 1.234 123 G CA 1.065 46.172 45.100 0.012 0.000 0.807 123 G HN 0.673 nan 8.290 nan 0.000 0.543 124 I N -4.049 116.530 120.570 0.015 0.000 4.845 124 I HA 0.266 4.436 4.170 0.000 0.000 0.376 124 I C 0.793 176.922 176.117 0.020 0.000 1.188 124 I CA -0.695 60.616 61.300 0.018 0.000 1.390 124 I CB 0.305 38.315 38.000 0.018 0.000 1.939 124 I HN 0.061 nan 8.210 nan 0.000 0.641 125 I N 0.826 121.406 120.570 0.017 0.000 4.909 125 I HA -0.379 3.791 4.170 0.000 0.000 0.038 125 I C 0.550 176.678 176.117 0.019 0.000 0.635 125 I CA 1.555 62.865 61.300 0.017 0.000 0.201 125 I CB -1.189 36.821 38.000 0.016 0.000 0.318 125 I HN 0.408 nan 8.210 nan 0.000 0.151 126 M N 2.790 122.403 119.600 0.021 0.000 2.047 126 M HA 0.233 4.713 4.480 0.000 0.000 0.342 126 M C -1.602 174.723 176.300 0.042 0.000 1.058 126 M CA -1.548 53.766 55.300 0.024 0.000 0.991 126 M CB 1.440 34.050 32.600 0.015 0.000 1.474 126 M HN 0.214 nan 8.290 nan 0.000 0.419 127 P HA -0.117 nan 4.420 nan 0.000 0.212 127 P C 0.138 177.497 177.300 0.097 0.000 0.907 127 P CA 0.872 64.004 63.100 0.052 0.000 0.993 127 P CB 0.025 31.743 31.700 0.030 0.000 0.646 128 G N -1.368 107.485 108.800 0.088 0.000 2.389 128 G HA2 0.438 4.398 3.960 0.000 0.000 0.328 128 G HA3 0.438 4.398 3.960 0.000 0.000 0.328 128 G C -0.061 174.932 174.900 0.155 0.000 1.133 128 G CA -0.452 44.740 45.100 0.152 0.000 0.891 128 G HN 0.067 nan 8.290 nan 0.000 0.485 129 L N 0.589 121.964 121.223 0.253 0.000 2.597 129 L HA 0.342 4.682 4.340 0.000 0.000 0.188 129 L C 2.600 179.518 176.870 0.080 0.000 1.333 129 L CA 0.154 55.043 54.840 0.082 0.000 1.543 129 L CB -0.642 41.340 42.059 -0.127 0.000 1.504 129 L HN 0.463 nan 8.230 nan 0.000 0.813 130 R N 0.327 120.878 120.500 0.085 0.000 2.127 130 R HA -0.061 4.279 4.340 0.000 0.000 0.219 130 R C 0.674 177.008 176.300 0.057 0.000 1.133 130 R CA 1.071 57.204 56.100 0.055 0.000 0.890 130 R CB -0.316 30.009 30.300 0.042 0.000 0.804 130 R HN 0.125 nan 8.270 nan 0.000 0.443 131 R N 0.939 121.482 120.500 0.073 0.000 2.368 131 R HA 0.308 4.648 4.340 0.000 0.000 0.302 131 R C -0.933 175.366 176.300 -0.002 0.000 1.002 131 R CA -0.845 55.266 56.100 0.019 0.000 0.929 131 R CB 0.637 30.934 30.300 -0.005 0.000 1.073 131 R HN 0.038 nan 8.270 nan 0.000 0.464 132 L N 2.954 124.162 121.223 -0.026 0.000 2.353 132 L HA 0.421 4.761 4.340 0.000 0.000 0.270 132 L C 0.730 177.556 176.870 -0.072 0.000 1.003 132 L CA 0.026 54.839 54.840 -0.044 0.000 0.862 132 L CB 1.739 43.780 42.059 -0.030 0.000 1.221 132 L HN 0.653 nan 8.230 nan 0.000 0.430 133 T N 1.542 116.039 114.554 -0.095 0.000 2.435 133 T HA 0.278 4.628 4.350 0.000 0.000 0.177 133 T C 1.783 176.392 174.700 -0.152 0.000 0.716 133 T CA -0.260 61.763 62.100 -0.128 0.000 1.523 133 T CB 0.180 68.968 68.868 -0.135 0.000 2.878 133 T HN 0.239 nan 8.240 nan 0.000 0.405 134 I N 2.089 122.561 120.570 -0.162 0.000 2.181 134 I HA -0.234 3.936 4.170 0.000 0.000 0.247 134 I C 2.555 178.599 176.117 -0.121 0.000 1.081 134 I CA 1.752 62.956 61.300 -0.159 0.000 1.340 134 I CB -1.354 36.576 38.000 -0.115 0.000 1.036 134 I HN 0.310 nan 8.210 nan 0.000 0.417 135 R N 1.971 122.408 120.500 -0.104 0.000 2.075 135 R HA -0.186 4.154 4.340 0.000 0.000 0.230 135 R C 1.763 178.012 176.300 -0.085 0.000 1.140 135 R CA 2.286 58.333 56.100 -0.089 0.000 0.928 135 R CB -0.947 29.306 30.300 -0.079 0.000 0.834 135 R HN 0.310 nan 8.270 nan 0.000 0.429 136 D N -0.213 120.140 120.400 -0.080 0.000 2.310 136 D HA -0.022 4.618 4.640 0.000 0.000 0.212 136 D C 1.617 177.877 176.300 -0.066 0.000 0.965 136 D CA 0.888 54.848 54.000 -0.066 0.000 0.879 136 D CB 0.104 40.871 40.800 -0.055 0.000 0.921 136 D HN 0.240 nan 8.370 nan 0.000 0.510 137 L N -0.062 121.105 121.223 -0.094 0.000 2.156 137 L HA 0.044 4.384 4.340 0.000 0.000 0.208 137 L C 0.772 177.634 176.870 -0.014 0.000 1.095 137 L CA 0.413 55.201 54.840 -0.087 0.000 0.770 137 L CB -0.239 41.675 42.059 -0.242 0.000 0.914 137 L HN 0.042 nan 8.230 nan 0.000 0.439 138 L N -0.431 120.766 121.223 -0.042 0.000 2.416 138 L HA 0.452 4.792 4.340 0.000 0.000 0.262 138 L C 0.490 177.316 176.870 -0.072 0.000 1.093 138 L CA -0.707 54.108 54.840 -0.043 0.000 0.801 138 L CB 0.793 42.799 42.059 -0.088 0.000 1.191 138 L HN -0.079 nan 8.230 nan 0.000 0.459 139 A N 1.480 124.246 122.820 -0.090 0.000 2.401 139 A HA 0.438 4.758 4.320 0.000 0.000 0.259 139 A C -0.399 177.068 177.584 -0.196 0.000 1.103 139 A CA -0.215 51.758 52.037 -0.107 0.000 0.789 139 A CB 0.353 19.308 19.000 -0.075 0.000 1.035 139 A HN 0.759 nan 8.150 nan 0.000 0.491 140 Q N -0.006 119.695 119.800 -0.165 0.000 2.348 140 Q HA 0.710 5.050 4.340 0.000 0.000 0.271 140 Q C -0.113 175.780 176.000 -0.179 0.000 1.067 140 Q CA -0.550 55.132 55.803 -0.201 0.000 0.839 140 Q CB 2.599 31.264 28.738 -0.123 0.000 1.354 140 Q HN 1.072 nan 8.270 nan 0.000 0.447 141 G N 0.714 109.400 108.800 -0.189 0.000 2.519 141 G HA2 0.450 4.410 3.960 0.000 0.000 0.292 141 G HA3 0.450 4.410 3.960 0.000 0.000 0.292 141 G C -1.735 173.182 174.900 0.027 0.000 1.507 141 G CA -0.946 44.115 45.100 -0.065 0.000 0.806 141 G HN 0.584 nan 8.290 nan 0.000 0.523 142 R N -1.082 119.475 120.500 0.094 0.000 2.873 142 R HA 0.899 5.239 4.340 0.000 0.000 0.264 142 R C -0.714 175.683 176.300 0.162 0.000 1.026 142 R CA -0.787 55.389 56.100 0.127 0.000 1.002 142 R CB 2.192 32.535 30.300 0.070 0.000 1.174 142 R HN 0.600 nan 8.270 nan 0.000 0.488 143 T N -1.034 113.605 114.554 0.143 0.000 2.838 143 T HA 0.350 4.700 4.350 0.000 0.000 0.292 143 T C -0.520 174.216 174.700 0.061 0.000 1.113 143 T CA -0.512 61.646 62.100 0.097 0.000 1.008 143 T CB 1.523 70.436 68.868 0.075 0.000 1.259 143 T HN 0.715 nan 8.240 nan 0.000 0.520 144 S N 0.574 116.298 115.700 0.039 0.000 2.902 144 S HA 0.496 4.966 4.470 0.000 0.000 0.250 144 S C 0.013 174.624 174.600 0.017 0.000 1.046 144 S CA -0.528 57.689 58.200 0.028 0.000 1.069 144 S CB 0.176 63.391 63.200 0.024 0.000 0.967 144 S HN 0.533 nan 8.310 nan 0.000 0.530 145 S N 1.527 117.234 115.700 0.012 0.000 2.671 145 S HA 0.500 4.970 4.470 0.000 0.000 0.299 145 S C 0.571 175.173 174.600 0.002 0.000 1.116 145 S CA -0.512 57.690 58.200 0.002 0.000 0.912 145 S CB 1.187 64.382 63.200 -0.009 0.000 1.130 145 S HN 0.550 nan 8.310 nan 0.000 0.501 146 N N 0.914 119.614 118.700 -0.000 0.000 2.398 146 N HA 0.432 5.172 4.740 0.000 0.000 0.188 146 N C -0.251 175.257 175.510 -0.002 0.000 1.122 146 N CA 0.419 53.471 53.050 0.003 0.000 0.866 146 N CB 0.420 38.910 38.487 0.005 0.000 0.970 146 N HN 0.610 nan 8.380 nan 0.000 0.462 147 A N -0.320 122.490 122.820 -0.017 0.000 2.586 147 A HA 0.630 4.950 4.320 0.000 0.000 0.291 147 A C -1.974 175.577 177.584 -0.054 0.000 1.062 147 A CA -0.872 51.149 52.037 -0.026 0.000 0.666 147 A CB 0.730 19.722 19.000 -0.012 0.000 1.281 147 A HN 0.121 nan 8.150 nan 0.000 0.421 148 L N 0.378 121.561 121.223 -0.065 0.000 2.388 148 L HA 0.647 4.987 4.340 0.000 0.000 0.264 148 L C -0.483 176.399 176.870 0.021 0.000 0.998 148 L CA -0.516 54.276 54.840 -0.079 0.000 0.817 148 L CB 2.429 44.323 42.059 -0.276 0.000 1.338 148 L HN 0.832 nan 8.230 nan 0.000 0.414 149 E N 1.452 121.673 120.200 0.036 0.000 2.210 149 E HA 0.529 4.879 4.350 0.000 0.000 0.266 149 E C -1.613 175.059 176.600 0.120 0.000 0.883 149 E CA -0.479 55.929 56.400 0.013 0.000 0.761 149 E CB 2.481 32.161 29.700 -0.032 0.000 1.156 149 E HN 0.472 nan 8.360 nan 0.000 0.412 150 Y N -0.780 119.549 120.300 0.047 0.000 3.200 150 Y HA 0.778 5.328 4.550 0.000 0.000 0.278 150 Y C -1.217 174.732 175.900 0.082 0.000 1.960 150 Y CA -1.008 57.135 58.100 0.071 0.000 1.048 150 Y CB 0.770 39.338 38.460 0.179 0.000 1.768 150 Y HN 0.158 nan 8.280 nan 0.000 0.464 151 V N 1.610 121.738 119.914 0.357 0.000 2.711 151 V HA 0.603 4.723 4.120 0.000 0.000 0.304 151 V C -0.841 175.535 176.094 0.471 0.000 1.097 151 V CA -0.815 61.624 62.300 0.231 0.000 0.906 151 V CB 1.762 33.655 31.823 0.116 0.000 1.015 151 V HN 0.925 nan 8.190 nan 0.000 0.427 152 R N 2.179 122.929 120.500 0.416 0.000 2.930 152 R HA 0.772 5.112 4.340 0.000 0.000 0.257 152 R C -0.763 175.744 176.300 0.344 0.000 1.107 152 R CA -0.917 55.449 56.100 0.444 0.000 0.999 152 R CB 2.276 32.877 30.300 0.502 0.000 1.209 152 R HN 0.615 nan 8.270 nan 0.000 0.486 153 E N 0.331 120.653 120.200 0.203 0.000 2.200 153 E HA 0.024 4.374 4.350 0.000 0.000 0.283 153 E C -0.345 176.215 176.600 -0.066 0.000 1.015 153 E CA -0.263 56.089 56.400 -0.080 0.000 0.819 153 E CB 1.496 31.127 29.700 -0.115 0.000 1.081 153 E HN 0.671 nan 8.360 nan 0.000 0.397 154 E N 3.243 123.360 120.200 -0.138 0.000 2.048 154 E HA 0.073 4.423 4.350 0.000 0.000 0.193 154 E C -0.531 176.034 176.600 -0.058 0.000 0.956 154 E CA 0.604 56.967 56.400 -0.062 0.000 0.846 154 E CB 0.442 30.116 29.700 -0.042 0.000 0.827 154 E HN 0.314 nan 8.360 nan 0.000 0.466 155 V N 1.916 121.782 119.914 -0.081 0.000 2.444 155 V HA 0.312 4.432 4.120 0.000 0.000 0.294 155 V C -1.096 175.013 176.094 0.025 0.000 1.022 155 V CA -0.772 61.517 62.300 -0.017 0.000 0.850 155 V CB 1.466 33.285 31.823 -0.007 0.000 0.992 155 V HN 0.245 nan 8.190 nan 0.000 0.426 156 F N 3.945 123.835 119.950 -0.101 0.000 2.308 156 F HA 0.496 5.023 4.527 0.000 0.000 0.370 156 F C 0.606 176.372 175.800 -0.057 0.000 1.100 156 F CA -0.935 57.013 58.000 -0.086 0.000 1.108 156 F CB 1.090 40.050 39.000 -0.066 0.000 1.293 156 F HN 0.459 nan 8.300 nan 0.000 0.478 157 T N 5.463 120.243 114.554 0.376 0.000 3.162 157 T HA 0.057 4.407 4.350 0.000 0.000 0.316 157 T C 0.044 174.832 174.700 0.147 0.000 1.182 157 T CA -0.230 61.964 62.100 0.157 0.000 1.015 157 T CB -0.756 68.169 68.868 0.095 0.000 1.089 157 T HN 0.502 nan 8.240 nan 0.000 0.646 158 N N 4.130 122.771 118.700 -0.099 0.000 2.408 158 N HA 0.177 4.917 4.740 0.000 0.000 0.257 158 N C -0.240 175.220 175.510 -0.083 0.000 1.064 158 N CA -0.120 52.819 53.050 -0.185 0.000 0.952 158 N CB 0.364 38.517 38.487 -0.557 0.000 1.093 158 N HN 0.334 nan 8.380 nan 0.000 0.490 172 S N 2.943 118.682 115.700 0.066 0.000 2.638 172 S HA 0.651 5.121 4.470 0.000 0.000 0.298 172 S C -0.847 173.805 174.600 0.088 0.000 1.111 172 S CA -0.902 57.361 58.200 0.105 0.000 1.027 172 S CB 1.735 65.038 63.200 0.171 0.000 1.064 172 S HN 0.536 nan 8.310 nan 0.000 0.525 173 D N 0.165 120.626 120.400 0.101 0.000 2.596 173 D HA 0.564 5.204 4.640 0.000 0.000 0.234 173 D C -1.458 174.839 176.300 -0.005 0.000 1.181 173 D CA -0.462 53.564 54.000 0.044 0.000 0.856 173 D CB 1.722 42.545 40.800 0.038 0.000 1.498 173 D HN 0.467 nan 8.370 nan 0.000 0.446 174 I N 1.418 121.934 120.570 -0.090 0.000 2.478 174 I HA 0.222 4.392 4.170 0.000 0.000 0.287 174 I C -0.071 175.893 176.117 -0.256 0.000 1.042 174 I CA -0.519 60.618 61.300 -0.270 0.000 1.067 174 I CB 2.269 40.008 38.000 -0.435 0.000 1.233 174 I HN 0.046 nan 8.210 nan 0.000 0.431 175 T N 5.406 119.770 114.554 -0.316 0.000 2.907 175 T HA 0.662 5.012 4.350 0.000 0.000 0.284 175 T C -0.652 173.768 174.700 -0.468 0.000 1.004 175 T CA -0.106 61.865 62.100 -0.215 0.000 1.063 175 T CB 0.903 69.717 68.868 -0.091 0.000 0.992 175 T HN 0.167 nan 8.240 nan 0.000 0.483 176 F N 0.646 120.597 119.950 0.002 0.000 2.620 176 F HA 0.670 5.197 4.527 0.000 0.000 0.320 176 F C 0.150 175.953 175.800 0.004 0.000 1.069 176 F CA -0.842 57.164 58.000 0.011 0.000 0.953 176 F CB 2.231 41.236 39.000 0.008 0.000 1.322 176 F HN 0.577 nan 8.300 nan 0.000 0.479 177 S N 0.406 116.233 115.700 0.212 0.000 2.562 177 S HA 0.345 4.815 4.470 0.000 0.000 0.274 177 S C -1.405 173.204 174.600 0.014 0.000 1.160 177 S CA -1.167 57.082 58.200 0.083 0.000 0.933 177 S CB 1.673 64.894 63.200 0.036 0.000 1.100 177 S HN 0.686 nan 8.310 nan 0.000 0.468 178 K N 2.439 122.818 120.400 -0.035 0.000 2.292 178 K HA 0.191 4.511 4.320 0.000 0.000 0.290 178 K C -0.604 175.872 176.600 -0.206 0.000 1.083 178 K CA -0.157 56.059 56.287 -0.118 0.000 0.918 178 K CB 0.257 32.712 32.500 -0.075 0.000 1.089 178 K HN 0.562 nan 8.250 nan 0.000 0.473 179 Q N 1.994 121.532 119.800 -0.436 0.000 2.257 179 Q HA 0.278 4.618 4.340 0.000 0.000 0.262 179 Q C -0.643 175.082 176.000 -0.459 0.000 0.997 179 Q CA -0.510 55.034 55.803 -0.432 0.000 0.873 179 Q CB 2.114 30.625 28.738 -0.378 0.000 1.312 179 Q HN 0.529 nan 8.270 nan 0.000 0.450 180 T N 0.966 115.407 114.554 -0.189 0.000 2.749 180 T HA 0.587 4.937 4.350 0.000 0.000 0.287 180 T C -0.409 174.307 174.700 0.027 0.000 0.970 180 T CA -0.576 61.479 62.100 -0.076 0.000 0.980 180 T CB 0.916 69.757 68.868 -0.044 0.000 0.924 180 T HN 0.533 nan 8.240 nan 0.000 0.456 181 A N 4.624 127.506 122.820 0.104 0.000 2.412 181 A HA 0.458 4.779 4.320 0.000 0.000 0.334 181 A C 0.436 178.050 177.584 0.052 0.000 1.419 181 A CA -0.901 51.217 52.037 0.136 0.000 0.930 181 A CB -0.035 19.091 19.000 0.210 0.000 1.149 181 A HN 0.741 nan 8.150 nan 0.000 0.515 182 N N 0.600 119.329 118.700 0.047 0.000 2.453 182 N HA 0.169 4.909 4.740 0.000 0.000 0.253 182 N C -0.250 175.283 175.510 0.038 0.000 1.252 182 N CA 0.145 53.213 53.050 0.030 0.000 0.917 182 N CB 1.184 39.688 38.487 0.029 0.000 1.117 182 N HN 0.297 nan 8.380 nan 0.000 0.442 183 V N 2.778 122.710 119.914 0.030 0.000 2.364 183 V HA 0.181 4.301 4.120 0.000 0.000 0.272 183 V C 0.331 176.449 176.094 0.040 0.000 1.036 183 V CA -0.472 61.852 62.300 0.040 0.000 0.880 183 V CB 0.788 32.631 31.823 0.034 0.000 0.991 183 V HN 0.422 nan 8.190 nan 0.000 0.460 184 K N 2.654 123.082 120.400 0.048 0.000 2.156 184 K HA 0.553 4.873 4.320 0.000 0.000 0.250 184 K C -0.161 176.465 176.600 0.044 0.000 0.955 184 K CA -0.570 55.743 56.287 0.043 0.000 0.855 184 K CB 1.787 34.314 32.500 0.046 0.000 1.101 184 K HN 0.565 nan 8.250 nan 0.000 0.434 185 T N 2.400 116.978 114.554 0.041 0.000 2.738 185 T HA 0.419 4.769 4.350 0.000 0.000 0.298 185 T C 0.622 175.353 174.700 0.052 0.000 0.962 185 T CA -0.490 61.636 62.100 0.043 0.000 0.972 185 T CB 0.001 68.892 68.868 0.038 0.000 0.928 185 T HN 0.293 nan 8.240 nan 0.000 0.474 186 I N 3.278 123.881 120.570 0.054 0.000 2.312 186 I HA 0.529 4.699 4.170 0.000 0.000 0.291 186 I C 0.342 176.508 176.117 0.083 0.000 1.031 186 I CA -0.505 60.832 61.300 0.063 0.000 1.293 186 I CB 0.665 38.695 38.000 0.049 0.000 1.403 186 I HN 0.631 nan 8.210 nan 0.000 0.484 187 A N 5.626 128.512 122.820 0.110 0.000 2.385 187 A HA 0.584 4.904 4.320 0.000 0.000 0.290 187 A C -1.008 176.706 177.584 0.216 0.000 1.094 187 A CA -0.531 51.591 52.037 0.142 0.000 0.729 187 A CB 0.687 19.759 19.000 0.120 0.000 1.194 187 A HN 0.850 nan 8.150 nan 0.000 0.442 188 H N 2.256 121.391 119.070 0.108 0.000 2.489 188 H HA 0.768 5.324 4.556 0.000 0.000 0.343 188 H C -0.880 174.522 175.328 0.123 0.000 1.086 188 H CA -0.799 55.279 56.048 0.050 0.000 1.198 188 H CB 0.944 30.683 29.762 -0.039 0.000 1.490 188 H HN 0.760 nan 8.280 nan 0.000 0.504 189 W N 3.512 124.617 121.300 -0.324 0.000 2.781 189 W HA 0.645 5.305 4.660 0.000 0.000 0.345 189 W C -1.944 174.443 176.519 -0.221 0.000 1.085 189 W CA -1.448 55.694 57.345 -0.337 0.000 1.198 189 W CB 0.543 29.918 29.460 -0.143 0.000 1.423 189 W HN 0.436 nan 8.180 nan 0.000 0.532 190 V N 2.535 122.455 119.914 0.010 0.000 2.350 190 V HA 0.118 4.238 4.120 0.000 0.000 0.285 190 V C 0.241 176.443 176.094 0.181 0.000 1.014 190 V CA -0.753 61.551 62.300 0.008 0.000 0.831 190 V CB 1.006 32.831 31.823 0.004 0.000 1.000 190 V HN 0.639 nan 8.190 nan 0.000 0.433 191 Q N 2.781 122.715 119.800 0.223 0.000 2.274 191 Q HA 0.452 4.792 4.340 0.000 0.000 0.280 191 Q C 0.175 176.265 176.000 0.150 0.000 1.047 191 Q CA 0.237 56.217 55.803 0.295 0.000 0.907 191 Q CB 0.866 29.784 28.738 0.300 0.000 1.171 191 Q HN 0.951 nan 8.270 nan 0.000 0.381 192 A N 2.774 125.671 122.820 0.129 0.000 2.309 192 A HA 0.739 5.059 4.320 0.000 0.000 0.317 192 A C -0.587 177.042 177.584 0.074 0.000 1.134 192 A CA -0.573 51.517 52.037 0.087 0.000 0.866 192 A CB 1.356 20.400 19.000 0.074 0.000 1.329 192 A HN 0.800 nan 8.150 nan 0.000 0.477 193 S N -0.771 114.966 115.700 0.061 0.000 2.713 193 S HA 0.471 4.941 4.470 0.000 0.000 0.283 193 S C 0.833 175.461 174.600 0.046 0.000 1.161 193 S CA -0.468 57.761 58.200 0.049 0.000 0.999 193 S CB 1.358 64.583 63.200 0.042 0.000 1.039 193 S HN 0.795 nan 8.310 nan 0.000 0.548 194 R N -0.034 120.489 120.500 0.038 0.000 2.153 194 R HA -0.041 4.299 4.340 0.000 0.000 0.218 194 R C 1.632 177.952 176.300 0.035 0.000 1.072 194 R CA 0.816 56.940 56.100 0.039 0.000 0.990 194 R CB -0.171 30.147 30.300 0.030 0.000 0.889 194 R HN 0.681 nan 8.270 nan 0.000 0.452 195 Q N -0.015 119.803 119.800 0.030 0.000 2.123 195 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 195 Q C 2.195 178.215 176.000 0.033 0.000 0.966 195 Q CA 0.975 56.794 55.803 0.027 0.000 0.845 195 Q CB -0.318 28.433 28.738 0.022 0.000 0.907 195 Q HN 0.204 nan 8.270 nan 0.000 0.439 196 V N 1.246 121.185 119.914 0.041 0.000 2.380 196 V HA -0.273 3.847 4.120 0.000 0.000 0.251 196 V C 2.302 178.425 176.094 0.047 0.000 1.063 196 V CA 1.522 63.852 62.300 0.050 0.000 1.055 196 V CB -0.382 31.476 31.823 0.059 0.000 0.657 196 V HN 0.322 nan 8.190 nan 0.000 0.455 197 M N -1.097 118.528 119.600 0.042 0.000 2.115 197 M HA -0.073 4.407 4.480 0.000 0.000 0.261 197 M C 2.063 178.383 176.300 0.033 0.000 1.079 197 M CA 1.595 56.917 55.300 0.038 0.000 1.143 197 M CB -1.330 31.292 32.600 0.037 0.000 1.332 197 M HN 0.327 nan 8.290 nan 0.000 0.421 198 D N 0.625 121.043 120.400 0.031 0.000 2.178 198 D HA -0.127 4.513 4.640 0.000 0.000 0.201 198 D C 0.499 176.813 176.300 0.024 0.000 0.980 198 D CA 1.082 55.097 54.000 0.026 0.000 0.842 198 D CB -0.092 40.723 40.800 0.025 0.000 0.948 198 D HN 0.376 nan 8.370 nan 0.000 0.472 199 D N 0.151 120.566 120.400 0.025 0.000 2.587 199 D HA 0.202 4.842 4.640 0.000 0.000 0.233 199 D C -0.099 176.217 176.300 0.027 0.000 1.213 199 D CA -0.009 54.005 54.000 0.022 0.000 0.827 199 D CB 0.469 41.281 40.800 0.020 0.000 1.006 199 D HN -0.030 nan 8.370 nan 0.000 0.490 200 A N 2.137 124.975 122.820 0.030 0.000 3.079 200 A HA 0.299 4.619 4.320 0.000 0.000 0.315 200 A C -1.151 176.452 177.584 0.032 0.000 1.334 200 A CA -0.901 51.158 52.037 0.037 0.000 1.048 200 A CB 0.461 19.488 19.000 0.045 0.000 1.156 200 A HN -0.008 nan 8.150 nan 0.000 0.523 201 P HA -0.035 nan 4.420 nan 0.000 0.227 201 P C 0.779 178.095 177.300 0.027 0.000 1.161 201 P CA 0.731 63.844 63.100 0.022 0.000 0.788 201 P CB 0.251 31.960 31.700 0.015 0.000 0.822 202 M N -3.690 115.931 119.600 0.034 0.000 2.112 202 M HA 0.186 4.666 4.480 0.000 0.000 0.397 202 M C 0.871 177.218 176.300 0.078 0.000 0.854 202 M CA 0.161 55.489 55.300 0.045 0.000 1.097 202 M CB -0.646 31.971 32.600 0.029 0.000 2.136 202 M HN -0.211 nan 8.290 nan 0.000 0.720 203 L N 2.202 123.471 121.223 0.077 0.000 2.240 203 L HA 0.128 4.468 4.340 0.000 0.000 0.211 203 L C 2.483 179.439 176.870 0.145 0.000 1.106 203 L CA 2.103 57.018 54.840 0.125 0.000 0.793 203 L CB -0.605 41.506 42.059 0.087 0.000 0.927 203 L HN 0.607 nan 8.230 nan 0.000 0.446 204 Q N -1.708 118.145 119.800 0.088 0.000 2.172 204 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 204 Q C 2.262 178.296 176.000 0.056 0.000 0.964 204 Q CA 1.414 57.255 55.803 0.063 0.000 0.855 204 Q CB 0.028 28.792 28.738 0.043 0.000 0.918 204 Q HN 0.526 nan 8.270 nan 0.000 0.444 205 S N -0.693 115.050 115.700 0.071 0.000 2.383 205 S HA -0.160 4.310 4.470 0.000 0.000 0.227 205 S C 1.647 176.294 174.600 0.078 0.000 1.026 205 S CA 0.925 59.162 58.200 0.062 0.000 0.981 205 S CB -0.358 62.880 63.200 0.064 0.000 0.818 205 S HN 0.648 nan 8.310 nan 0.000 0.472 206 Y N 2.113 122.419 120.300 0.011 0.000 2.200 206 Y HA 0.029 4.579 4.550 0.000 0.000 0.290 206 Y C 1.753 177.663 175.900 0.018 0.000 1.137 206 Y CA 1.415 59.520 58.100 0.009 0.000 1.163 206 Y CB -0.485 37.979 38.460 0.005 0.000 0.988 206 Y HN 0.275 nan 8.280 nan 0.000 0.518 207 I N 0.628 121.055 120.570 -0.238 0.000 2.454 207 I HA -0.335 3.835 4.170 0.000 0.000 0.254 207 I C 1.702 177.700 176.117 -0.200 0.000 1.156 207 I CA 1.230 62.363 61.300 -0.279 0.000 1.433 207 I CB -0.536 37.422 38.000 -0.070 0.000 1.082 207 I HN 0.316 nan 8.210 nan 0.000 0.432 208 N N 1.246 119.876 118.700 -0.116 0.000 2.244 208 N HA -0.127 4.613 4.740 0.000 0.000 0.183 208 N C 1.279 176.747 175.510 -0.070 0.000 1.016 208 N CA 1.011 54.024 53.050 -0.061 0.000 0.866 208 N CB -0.440 38.034 38.487 -0.022 0.000 0.980 208 N HN 0.423 nan 8.380 nan 0.000 0.430 209 N N 0.527 119.150 118.700 -0.129 0.000 2.521 209 N HA -0.027 4.713 4.740 0.000 0.000 0.188 209 N C 1.370 176.806 175.510 -0.124 0.000 1.146 209 N CA 0.308 53.296 53.050 -0.103 0.000 0.893 209 N CB 0.277 38.712 38.487 -0.087 0.000 0.975 209 N HN 0.121 nan 8.380 nan 0.000 0.451 210 R N -0.017 120.377 120.500 -0.177 0.000 2.225 210 R HA 0.329 4.669 4.340 0.000 0.000 0.194 210 R C 1.738 178.071 176.300 0.055 0.000 0.957 210 R CA 0.273 56.311 56.100 -0.104 0.000 1.042 210 R CB 0.022 30.188 30.300 -0.223 0.000 1.004 210 R HN 0.093 nan 8.270 nan 0.000 0.509 211 L N -0.330 120.922 121.223 0.048 0.000 2.446 211 L HA 0.086 4.426 4.340 0.000 0.000 0.219 211 L C 1.443 178.392 176.870 0.133 0.000 1.116 211 L CA 0.323 55.241 54.840 0.130 0.000 0.844 211 L CB -0.054 42.026 42.059 0.036 0.000 0.970 211 L HN 0.104 nan 8.230 nan 0.000 0.457 212 M N -1.700 117.956 119.600 0.093 0.000 2.349 212 M HA -0.118 4.362 4.480 0.000 0.000 0.266 212 M C 1.968 178.341 176.300 0.122 0.000 1.076 212 M CA 1.535 56.889 55.300 0.089 0.000 1.126 212 M CB -0.754 31.887 32.600 0.069 0.000 1.392 212 M HN 0.200 nan 8.290 nan 0.000 0.440 213 Y N 0.355 120.651 120.300 -0.006 0.000 2.479 213 Y HA 0.256 4.806 4.550 0.000 0.000 0.283 213 Y C 2.233 178.099 175.900 -0.058 0.000 1.109 213 Y CA 1.041 59.124 58.100 -0.029 0.000 1.239 213 Y CB -0.276 38.163 38.460 -0.035 0.000 1.108 213 Y HN 0.188 nan 8.280 nan 0.000 0.548 214 G N 0.165 108.990 108.800 0.042 0.000 2.408 214 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 214 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 214 G C 1.490 176.138 174.900 -0.420 0.000 1.150 214 G CA 1.000 45.968 45.100 -0.220 0.000 0.776 214 G HN 0.381 nan 8.290 nan 0.000 0.542 215 L N 1.170 122.378 121.223 -0.026 0.000 2.109 215 L HA 0.288 4.628 4.340 0.000 0.000 0.207 215 L C 2.921 179.740 176.870 -0.085 0.000 1.086 215 L CA 1.874 56.749 54.840 0.059 0.000 0.760 215 L CB -0.494 41.654 42.059 0.148 0.000 0.910 215 L HN 0.202 nan 8.230 nan 0.000 0.437 216 A N -1.172 121.564 122.820 -0.141 0.000 2.014 216 A HA -0.089 4.231 4.320 0.000 0.000 0.218 216 A C 2.140 179.557 177.584 -0.279 0.000 1.163 216 A CA 1.380 53.303 52.037 -0.191 0.000 0.652 216 A CB -0.675 18.201 19.000 -0.206 0.000 0.808 216 A HN 0.431 nan 8.150 nan 0.000 0.449 217 L N -0.629 120.371 121.223 -0.372 0.000 2.072 217 L HA -0.003 4.337 4.340 0.000 0.000 0.205 217 L C 1.859 178.584 176.870 -0.241 0.000 1.079 217 L CA 1.769 56.393 54.840 -0.360 0.000 0.752 217 L CB -0.251 41.576 42.059 -0.387 0.000 0.906 217 L HN 0.071 nan 8.230 nan 0.000 0.436 218 K N -0.176 120.079 120.400 -0.241 0.000 2.432 218 K HA -0.106 4.214 4.320 0.000 0.000 0.196 218 K C 1.853 178.392 176.600 -0.102 0.000 1.038 218 K CA 0.666 56.855 56.287 -0.164 0.000 0.986 218 K CB 0.065 32.464 32.500 -0.168 0.000 0.782 218 K HN 0.551 nan 8.250 nan 0.000 0.485 219 E N 1.442 121.577 120.200 -0.108 0.000 2.107 219 E HA -0.129 4.221 4.350 0.000 0.000 0.191 219 E C 1.065 177.621 176.600 -0.074 0.000 0.982 219 E CA 0.771 57.128 56.400 -0.073 0.000 0.809 219 E CB 0.236 29.891 29.700 -0.076 0.000 0.756 219 E HN 0.300 nan 8.360 nan 0.000 0.459 220 E N -0.485 119.654 120.200 -0.102 0.000 2.338 220 E HA -0.087 4.263 4.350 0.000 0.000 0.197 220 E C 1.753 178.314 176.600 -0.066 0.000 1.007 220 E CA 0.605 56.950 56.400 -0.092 0.000 0.849 220 E CB 0.102 29.733 29.700 -0.115 0.000 0.774 220 E HN 0.363 nan 8.360 nan 0.000 0.506 221 G N 0.359 109.121 108.800 -0.064 0.000 2.603 221 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 221 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 221 G C 1.526 176.413 174.900 -0.021 0.000 1.140 221 G CA 0.046 45.120 45.100 -0.044 0.000 0.800 221 G HN 0.029 nan 8.290 nan 0.000 0.533 222 Q N -0.081 119.709 119.800 -0.017 0.000 2.304 222 Q HA 0.254 4.594 4.340 0.000 0.000 0.204 222 Q C 2.575 178.588 176.000 0.021 0.000 0.936 222 Q CA 0.220 56.027 55.803 0.005 0.000 0.878 222 Q CB -0.124 28.620 28.738 0.010 0.000 0.983 222 Q HN 0.447 nan 8.270 nan 0.000 0.516 223 L N 0.444 121.672 121.223 0.008 0.000 2.465 223 L HA -0.039 4.301 4.340 0.000 0.000 0.224 223 L C 2.043 178.937 176.870 0.040 0.000 1.145 223 L CA 0.519 55.371 54.840 0.021 0.000 0.834 223 L CB -0.099 41.949 42.059 -0.018 0.000 0.944 223 L HN 0.166 nan 8.230 nan 0.000 0.451 224 L N -0.528 120.707 121.223 0.020 0.000 2.546 224 L HA 0.168 4.508 4.340 0.000 0.000 0.182 224 L C 0.951 177.840 176.870 0.031 0.000 1.167 224 L CA 0.791 55.648 54.840 0.028 0.000 0.845 224 L CB -0.076 41.980 42.059 -0.005 0.000 1.134 224 L HN 0.245 nan 8.230 nan 0.000 0.500 225 N N 1.542 120.250 118.700 0.013 0.000 2.466 225 N HA 0.063 4.803 4.740 0.000 0.000 0.251 225 N C 0.352 175.867 175.510 0.008 0.000 1.164 225 N CA 0.123 53.178 53.050 0.008 0.000 0.888 225 N CB 0.010 38.497 38.487 0.000 0.000 1.177 225 N HN 0.290 nan 8.380 nan 0.000 0.498 226 G N 0.846 109.656 108.800 0.017 0.000 2.272 226 G HA2 -0.126 3.834 3.960 0.000 0.000 0.274 226 G HA3 -0.126 3.834 3.960 0.000 0.000 0.274 226 G C 1.055 175.958 174.900 0.005 0.000 1.136 226 G CA -0.248 44.863 45.100 0.018 0.000 1.098 226 G HN 0.168 nan 8.290 nan 0.000 0.425 227 D N 3.066 123.469 120.400 0.005 0.000 2.137 227 D HA -0.171 4.469 4.640 0.000 0.000 0.189 227 D C 2.163 178.460 176.300 -0.005 0.000 0.998 227 D CA 2.523 56.523 54.000 0.000 0.000 0.839 227 D CB -0.165 40.638 40.800 0.005 0.000 0.962 227 D HN 0.839 nan 8.370 nan 0.000 0.446 228 G N -1.357 107.444 108.800 0.002 0.000 2.218 228 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 228 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 228 G C 0.487 175.389 174.900 0.004 0.000 0.994 228 G CA 0.569 45.668 45.100 -0.001 0.000 0.637 228 G HN 0.504 nan 8.290 nan 0.000 0.505 229 T N 0.995 115.553 114.554 0.006 0.000 2.910 229 T HA 0.540 4.890 4.350 0.000 0.000 0.293 229 T C 1.705 176.413 174.700 0.013 0.000 1.015 229 T CA 1.116 63.221 62.100 0.008 0.000 1.094 229 T CB 1.046 69.918 68.868 0.008 0.000 0.968 229 T HN 1.781 nan 8.240 nan 0.000 0.521 230 G N 3.079 111.887 108.800 0.012 0.000 2.704 230 G HA2 -0.348 3.612 3.960 0.000 0.000 0.344 230 G HA3 -0.348 3.612 3.960 0.000 0.000 0.344 230 G C 0.731 175.642 174.900 0.018 0.000 1.200 230 G CA 1.026 46.136 45.100 0.015 0.000 0.962 230 G HN 0.774 nan 8.290 nan 0.000 0.552 231 D N 1.447 121.860 120.400 0.023 0.000 2.423 231 D HA 0.053 4.693 4.640 0.000 0.000 0.212 231 D C 0.712 177.030 176.300 0.030 0.000 1.060 231 D CA -0.151 53.865 54.000 0.027 0.000 0.872 231 D CB -0.088 40.730 40.800 0.029 0.000 1.012 231 D HN 0.374 nan 8.370 nan 0.000 0.503 232 N N 2.006 120.723 118.700 0.029 0.000 2.232 232 N HA -0.075 4.665 4.740 0.000 0.000 0.251 232 N C 0.618 176.148 175.510 0.033 0.000 1.242 232 N CA 0.477 53.545 53.050 0.029 0.000 0.837 232 N CB 1.110 39.610 38.487 0.022 0.000 1.079 232 N HN 0.174 nan 8.380 nan 0.000 0.461 233 L N 1.216 122.463 121.223 0.040 0.000 2.479 233 L HA 0.010 4.350 4.340 0.000 0.000 0.270 233 L C 1.311 178.212 176.870 0.052 0.000 1.236 233 L CA 0.271 55.144 54.840 0.056 0.000 0.823 233 L CB 0.294 42.392 42.059 0.065 0.000 1.098 233 L HN 0.336 nan 8.230 nan 0.000 0.500 234 E N 1.368 121.611 120.200 0.071 0.000 2.001 234 E HA 0.198 4.548 4.350 0.000 0.000 0.279 234 E C -0.123 176.518 176.600 0.068 0.000 1.045 234 E CA -0.237 56.175 56.400 0.020 0.000 0.833 234 E CB 1.253 30.946 29.700 -0.012 0.000 1.077 234 E HN 0.691 nan 8.360 nan 0.000 0.397 235 G N 2.648 111.470 108.800 0.036 0.000 2.451 235 G HA2 0.228 4.188 3.960 0.000 0.000 0.303 235 G HA3 0.228 4.188 3.960 0.000 0.000 0.303 235 G C 1.256 176.196 174.900 0.065 0.000 1.166 235 G CA -0.556 44.603 45.100 0.098 0.000 0.884 235 G HN 0.543 nan 8.290 nan 0.000 0.514 236 L N 0.652 122.001 121.223 0.210 0.000 2.026 236 L HA -0.326 4.014 4.340 0.000 0.000 0.231 236 L C 2.676 179.592 176.870 0.076 0.000 1.095 236 L CA 1.815 56.785 54.840 0.217 0.000 0.810 236 L CB -0.428 41.788 42.059 0.262 0.000 0.909 236 L HN 0.505 nan 8.230 nan 0.000 0.444 237 N N -0.234 118.502 118.700 0.061 0.000 2.258 237 N HA -0.219 4.521 4.740 0.000 0.000 0.187 237 N C 1.766 177.262 175.510 -0.024 0.000 1.012 237 N CA 1.479 54.540 53.050 0.018 0.000 0.870 237 N CB -0.209 38.285 38.487 0.012 0.000 0.977 237 N HN 0.326 nan 8.380 nan 0.000 0.434 238 K N 1.014 121.385 120.400 -0.048 0.000 2.044 238 K HA 0.075 4.395 4.320 0.000 0.000 0.204 238 K C 1.891 178.428 176.600 -0.104 0.000 1.045 238 K CA 0.632 56.877 56.287 -0.070 0.000 0.951 238 K CB -0.463 31.993 32.500 -0.074 0.000 0.738 238 K HN -0.145 nan 8.250 nan 0.000 0.443 239 V N 2.055 121.856 119.914 -0.188 0.000 2.282 239 V HA -0.159 3.961 4.120 0.000 0.000 0.249 239 V C 1.353 177.378 176.094 -0.116 0.000 1.057 239 V CA 1.298 63.461 62.300 -0.229 0.000 1.032 239 V CB -1.295 30.226 31.823 -0.503 0.000 0.645 239 V HN 0.481 nan 8.190 nan 0.000 0.447 240 A N 0.566 123.340 122.820 -0.077 0.000 2.613 240 A HA 0.143 4.463 4.320 0.000 0.000 0.230 240 A C 0.701 178.264 177.584 -0.035 0.000 1.051 240 A CA 0.655 52.669 52.037 -0.039 0.000 0.754 240 A CB -0.361 18.632 19.000 -0.012 0.000 0.979 240 A HN 0.483 nan 8.150 nan 0.000 0.510 241 T N 2.126 116.665 114.554 -0.026 0.000 2.832 241 T HA 0.491 4.841 4.350 0.000 0.000 0.296 241 T C 0.699 175.394 174.700 -0.008 0.000 0.968 241 T CA 0.340 62.426 62.100 -0.023 0.000 1.107 241 T CB 0.988 69.840 68.868 -0.027 0.000 0.916 241 T HN 1.163 nan 8.240 nan 0.000 0.517 242 A N 3.071 125.884 122.820 -0.012 0.000 2.483 242 A HA 0.268 4.588 4.320 0.000 0.000 0.238 242 A C -0.028 177.582 177.584 0.044 0.000 1.070 242 A CA -0.367 51.675 52.037 0.007 0.000 0.770 242 A CB -0.290 18.706 19.000 -0.007 0.000 1.008 242 A HN 0.817 nan 8.150 nan 0.000 0.497 243 Y N 1.269 121.541 120.300 -0.047 0.000 2.597 243 Y HA 0.143 4.693 4.550 0.000 0.000 0.336 243 Y C 0.473 176.374 175.900 0.001 0.000 1.216 243 Y CA 0.320 58.423 58.100 0.005 0.000 1.463 243 Y CB 0.494 38.973 38.460 0.033 0.000 1.303 243 Y HN 0.698 nan 8.280 nan 0.000 0.576 244 D N 4.039 123.978 120.400 -0.768 0.000 2.453 244 D HA 0.085 4.725 4.640 0.000 0.000 0.223 244 D C 0.784 176.683 176.300 -0.668 0.000 1.183 244 D CA 0.177 53.832 54.000 -0.575 0.000 0.933 244 D CB 0.575 41.128 40.800 -0.412 0.000 1.038 244 D HN 0.765 nan 8.370 nan 0.000 0.513 245 T N 0.989 115.371 114.554 -0.286 0.000 2.802 245 T HA -0.245 4.105 4.350 0.000 0.000 0.269 245 T C 1.933 176.564 174.700 -0.115 0.000 1.062 245 T CA 1.509 63.561 62.100 -0.080 0.000 1.133 245 T CB -0.102 68.767 68.868 0.002 0.000 0.852 245 T HN 0.428 nan 8.240 nan 0.000 0.485 246 S N 1.072 116.671 115.700 -0.168 0.000 2.374 246 S HA -0.088 4.382 4.470 0.000 0.000 0.227 246 S C 1.955 176.453 174.600 -0.170 0.000 1.037 246 S CA 1.005 59.122 58.200 -0.138 0.000 1.024 246 S CB -0.502 62.620 63.200 -0.130 0.000 0.861 246 S HN 0.563 nan 8.310 nan 0.000 0.456 247 L N 1.189 122.251 121.223 -0.268 0.000 2.201 247 L HA -0.016 4.324 4.340 0.000 0.000 0.212 247 L C 0.696 177.282 176.870 -0.474 0.000 1.105 247 L CA 0.197 54.805 54.840 -0.387 0.000 0.775 247 L CB -0.895 40.887 42.059 -0.461 0.000 0.913 247 L HN 0.278 nan 8.230 nan 0.000 0.440 248 N N 1.205 119.790 118.700 -0.192 0.000 2.407 248 N HA 0.220 4.960 4.740 0.000 0.000 0.250 248 N C -0.155 175.354 175.510 -0.002 0.000 1.236 248 N CA 0.522 53.573 53.050 0.002 0.000 0.879 248 N CB 0.783 39.352 38.487 0.135 0.000 1.088 248 N HN 0.139 nan 8.380 nan 0.000 0.450 249 A N 0.646 123.519 122.820 0.088 0.000 2.413 249 A HA 0.548 4.868 4.320 0.000 0.000 0.307 249 A C -0.237 177.397 177.584 0.084 0.000 1.087 249 A CA -0.876 51.203 52.037 0.069 0.000 0.750 249 A CB 0.526 19.574 19.000 0.079 0.000 1.296 249 A HN 0.574 nan 8.150 nan 0.000 0.423 250 T N 0.413 115.001 114.554 0.057 0.000 2.750 250 T HA 0.395 4.745 4.350 0.000 0.000 0.277 250 T C 1.038 175.776 174.700 0.064 0.000 0.996 250 T CA 0.746 62.878 62.100 0.054 0.000 1.195 250 T CB -0.351 68.539 68.868 0.037 0.000 0.963 250 T HN 2.417 nan 8.240 nan 0.000 0.516 251 G N 2.611 111.453 108.800 0.070 0.000 2.368 251 G HA2 -0.137 3.823 3.960 0.000 0.000 0.290 251 G HA3 -0.137 3.823 3.960 0.000 0.000 0.290 251 G C -0.594 174.360 174.900 0.090 0.000 1.098 251 G CA -0.541 44.602 45.100 0.071 0.000 1.073 251 G HN 0.859 nan 8.290 nan 0.000 0.511 252 D N 0.228 120.697 120.400 0.116 0.000 2.248 252 D HA 0.637 5.277 4.640 0.000 0.000 0.246 252 D C 1.133 177.513 176.300 0.134 0.000 1.027 252 D CA 0.508 54.592 54.000 0.139 0.000 0.853 252 D CB 1.585 42.508 40.800 0.205 0.000 1.243 252 D HN 0.452 nan 8.370 nan 0.000 0.462 253 T N -0.990 113.643 114.554 0.131 0.000 2.849 253 T HA 0.237 4.587 4.350 0.000 0.000 0.284 253 T C 1.393 176.192 174.700 0.166 0.000 1.004 253 T CA -0.486 61.691 62.100 0.127 0.000 1.021 253 T CB 1.133 70.073 68.868 0.121 0.000 1.013 253 T HN 0.279 nan 8.240 nan 0.000 0.527 254 R N 1.113 121.721 120.500 0.179 0.000 2.117 254 R HA -0.115 4.225 4.340 0.000 0.000 0.243 254 R C 2.731 179.188 176.300 0.262 0.000 1.143 254 R CA 1.401 57.693 56.100 0.320 0.000 0.968 254 R CB -1.077 29.390 30.300 0.279 0.000 0.863 254 R HN 0.826 nan 8.270 nan 0.000 0.444 255 A N 1.579 124.511 122.820 0.188 0.000 1.933 255 A HA -0.212 4.108 4.320 0.000 0.000 0.218 255 A C 1.492 179.400 177.584 0.539 0.000 1.175 255 A CA 1.917 54.115 52.037 0.268 0.000 0.628 255 A CB -0.423 18.628 19.000 0.085 0.000 0.814 255 A HN 0.211 nan 8.150 nan 0.000 0.444 256 D N -0.026 120.555 120.400 0.301 0.000 2.123 256 D HA -0.138 4.502 4.640 0.000 0.000 0.196 256 D C 1.770 177.921 176.300 -0.249 0.000 0.992 256 D CA 1.387 55.396 54.000 0.015 0.000 0.833 256 D CB -0.227 40.567 40.800 -0.010 0.000 0.954 256 D HN 0.548 nan 8.370 nan 0.000 0.455 257 I N 0.095 120.651 120.570 -0.024 0.000 2.113 257 I HA -0.248 3.922 4.170 0.000 0.000 0.238 257 I C 1.898 177.881 176.117 -0.225 0.000 1.070 257 I CA 0.683 61.957 61.300 -0.043 0.000 1.332 257 I CB -0.297 37.580 38.000 -0.205 0.000 1.044 257 I HN -0.003 nan 8.210 nan 0.000 0.402 258 I N 1.438 121.855 120.570 -0.255 0.000 2.236 258 I HA -0.315 3.855 4.170 0.000 0.000 0.249 258 I C 2.693 178.788 176.117 -0.036 0.000 1.102 258 I CA 1.768 62.943 61.300 -0.209 0.000 1.365 258 I CB -0.936 37.139 38.000 0.125 0.000 1.051 258 I HN 0.196 nan 8.210 nan 0.000 0.420 259 A N -0.304 122.446 122.820 -0.117 0.000 1.845 259 A HA -0.243 4.077 4.320 0.000 0.000 0.215 259 A C 2.277 179.741 177.584 -0.200 0.000 1.195 259 A CA 1.787 53.468 52.037 -0.594 0.000 0.616 259 A CB -0.989 17.385 19.000 -1.044 0.000 0.832 259 A HN 0.453 nan 8.150 nan 0.000 0.443 260 H N -0.053 119.004 119.070 -0.022 0.000 2.321 260 H HA -0.181 4.375 4.556 0.000 0.000 0.295 260 H C 2.537 178.031 175.328 0.276 0.000 1.102 260 H CA 1.652 57.796 56.048 0.161 0.000 1.266 260 H CB -0.904 29.031 29.762 0.287 0.000 1.363 260 H HN 0.521 nan 8.280 nan 0.000 0.492 261 A N 1.131 124.182 122.820 0.385 0.000 1.877 261 A HA -0.134 4.186 4.320 0.000 0.000 0.216 261 A C 2.752 180.445 177.584 0.182 0.000 1.186 261 A CA 1.539 53.782 52.037 0.343 0.000 0.620 261 A CB -0.905 18.198 19.000 0.172 0.000 0.822 261 A HN 0.349 nan 8.150 nan 0.000 0.443 262 I N -1.532 119.101 120.570 0.105 0.000 2.315 262 I HA -0.314 3.856 4.170 0.000 0.000 0.251 262 I C 2.487 178.660 176.117 0.093 0.000 1.125 262 I CA 1.995 63.342 61.300 0.078 0.000 1.392 262 I CB -0.479 37.536 38.000 0.025 0.000 1.065 262 I HN 0.613 nan 8.210 nan 0.000 0.424 263 Y N 1.757 122.069 120.300 0.020 0.000 2.109 263 Y HA -0.298 4.252 4.550 0.000 0.000 0.285 263 Y C 2.680 178.599 175.900 0.031 0.000 1.131 263 Y CA 1.816 59.926 58.100 0.016 0.000 1.121 263 Y CB -0.882 37.588 38.460 0.017 0.000 0.987 263 Y HN 0.117 nan 8.280 nan 0.000 0.495 264 Q N -0.091 119.509 119.800 -0.333 0.000 2.290 264 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 264 Q C 2.010 177.825 176.000 -0.308 0.000 0.991 264 Q CA 2.509 58.059 55.803 -0.422 0.000 0.893 264 Q CB -0.337 28.342 28.738 -0.097 0.000 0.913 264 Q HN 0.479 nan 8.270 nan 0.000 0.428 265 V N -0.053 119.766 119.914 -0.158 0.000 2.490 265 V HA -0.249 3.871 4.120 0.000 0.000 0.250 265 V C 2.133 178.181 176.094 -0.077 0.000 1.061 265 V CA 2.088 64.342 62.300 -0.077 0.000 1.064 265 V CB -0.748 31.065 31.823 -0.017 0.000 0.670 265 V HN 0.487 nan 8.190 nan 0.000 0.461 266 T N -0.156 114.304 114.554 -0.158 0.000 2.803 266 T HA -0.213 4.137 4.350 0.000 0.000 0.269 266 T C 1.613 176.235 174.700 -0.129 0.000 1.052 266 T CA 1.442 63.479 62.100 -0.105 0.000 1.136 266 T CB -0.295 68.529 68.868 -0.073 0.000 0.864 266 T HN 0.629 nan 8.240 nan 0.000 0.467 267 E N 1.166 121.199 120.200 -0.279 0.000 2.472 267 E HA -0.071 4.279 4.350 0.000 0.000 0.200 267 E C 2.275 178.799 176.600 -0.127 0.000 1.046 267 E CA 0.962 57.213 56.400 -0.249 0.000 0.871 267 E CB -0.083 29.413 29.700 -0.339 0.000 0.806 267 E HN 0.597 nan 8.360 nan 0.000 0.533 268 S N 0.050 115.771 115.700 0.036 0.000 2.470 268 S HA -0.036 4.434 4.470 0.000 0.000 0.222 268 S C 0.900 175.733 174.600 0.388 0.000 1.024 268 S CA 0.560 58.919 58.200 0.263 0.000 0.931 268 S CB 0.409 63.769 63.200 0.267 0.000 0.791 268 S HN 0.140 nan 8.310 nan 0.000 0.513 269 E N -1.193 119.129 120.200 0.203 0.000 4.092 269 E HA -0.068 4.282 4.350 0.000 0.000 0.347 269 E C -1.199 175.270 176.600 -0.218 0.000 0.725 269 E CA 0.370 56.776 56.400 0.011 0.000 1.392 269 E CB -1.926 27.764 29.700 -0.017 0.000 1.719 269 E HN 0.624 nan 8.360 nan 0.000 0.383 270 F N -0.155 119.815 119.950 0.034 0.000 2.593 270 F HA 0.636 5.163 4.527 0.000 0.000 0.320 270 F C 0.840 176.645 175.800 0.009 0.000 1.060 270 F CA -0.324 57.690 58.000 0.024 0.000 0.940 270 F CB 1.679 40.690 39.000 0.020 0.000 1.268 270 F HN -0.061 nan 8.300 nan 0.000 0.475 271 S N 0.831 116.653 115.700 0.204 0.000 2.617 271 S HA 0.854 5.324 4.470 0.000 0.000 0.283 271 S C -0.216 174.448 174.600 0.106 0.000 1.189 271 S CA -0.828 57.445 58.200 0.122 0.000 1.036 271 S CB 1.516 64.772 63.200 0.094 0.000 1.014 271 S HN 0.889 nan 8.310 nan 0.000 0.522 272 A N 1.315 124.180 122.820 0.075 0.000 2.346 272 A HA 0.579 4.899 4.320 0.000 0.000 0.252 272 A C 1.071 178.709 177.584 0.091 0.000 1.089 272 A CA -0.074 51.995 52.037 0.054 0.000 0.797 272 A CB 0.106 19.145 19.000 0.065 0.000 1.047 272 A HN 1.592 nan 8.150 nan 0.000 0.494 273 S N -0.914 114.860 115.700 0.123 0.000 2.687 273 S HA 0.540 5.010 4.470 0.000 0.000 0.247 273 S C 0.473 175.197 174.600 0.206 0.000 1.050 273 S CA 0.507 58.806 58.200 0.164 0.000 1.063 273 S CB -0.038 63.268 63.200 0.178 0.000 1.039 273 S HN 2.191 nan 8.310 nan 0.000 0.580 274 G N 0.712 109.679 108.800 0.279 0.000 2.489 274 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 274 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 274 G C -2.014 173.057 174.900 0.284 0.000 1.487 274 G CA -0.920 44.319 45.100 0.231 0.000 0.795 274 G HN 0.284 nan 8.290 nan 0.000 0.513 275 I N 0.495 121.147 120.570 0.137 0.000 2.436 275 I HA 0.433 4.603 4.170 0.000 0.000 0.289 275 I C -0.419 175.729 176.117 0.052 0.000 1.010 275 I CA -1.163 60.221 61.300 0.140 0.000 1.098 275 I CB 2.286 40.342 38.000 0.093 0.000 1.266 275 I HN 0.152 nan 8.210 nan 0.000 0.434 276 V N 7.423 127.403 119.914 0.110 0.000 2.257 276 V HA 0.395 4.515 4.120 0.000 0.000 0.269 276 V C 0.164 176.330 176.094 0.122 0.000 1.040 276 V CA -0.256 62.067 62.300 0.039 0.000 0.813 276 V CB 0.531 32.348 31.823 -0.011 0.000 1.065 276 V HN 0.506 nan 8.190 nan 0.000 0.457 277 L N 2.631 123.915 121.223 0.101 0.000 2.335 277 L HA 0.621 4.961 4.340 0.000 0.000 0.268 277 L C 0.506 177.457 176.870 0.136 0.000 1.016 277 L CA -0.731 54.222 54.840 0.188 0.000 0.805 277 L CB 1.052 43.248 42.059 0.228 0.000 1.311 277 L HN 0.433 nan 8.230 nan 0.000 0.456 278 N N 0.701 119.494 118.700 0.155 0.000 2.472 278 N HA 0.159 4.899 4.740 0.000 0.000 0.277 278 N C -2.079 173.516 175.510 0.143 0.000 1.081 278 N CA -1.637 51.482 53.050 0.114 0.000 0.973 278 N CB 1.883 40.424 38.487 0.090 0.000 1.105 278 N HN 0.221 nan 8.380 nan 0.000 0.470 279 P HA -0.210 nan 4.420 nan 0.000 0.220 279 P C 1.284 178.721 177.300 0.229 0.000 1.155 279 P CA 1.494 64.737 63.100 0.238 0.000 0.880 279 P CB 0.263 32.082 31.700 0.198 0.000 0.790 280 R N -0.550 120.027 120.500 0.128 0.000 2.062 280 R HA -0.121 4.219 4.340 0.000 0.000 0.231 280 R C 1.891 178.211 176.300 0.034 0.000 1.136 280 R CA 1.749 57.890 56.100 0.069 0.000 0.948 280 R CB -1.044 29.272 30.300 0.026 0.000 0.845 280 R HN 0.230 nan 8.270 nan 0.000 0.430 281 D N -0.125 120.276 120.400 0.002 0.000 2.133 281 D HA -0.268 4.372 4.640 0.000 0.000 0.195 281 D C 1.591 177.853 176.300 -0.063 0.000 0.997 281 D CA 0.953 54.889 54.000 -0.107 0.000 0.840 281 D CB -0.523 40.178 40.800 -0.164 0.000 0.947 281 D HN 0.442 nan 8.370 nan 0.000 0.452 282 W N 1.398 122.628 121.300 -0.116 0.000 2.338 282 W HA -0.286 4.374 4.660 0.000 0.000 0.304 282 W C 2.234 178.615 176.519 -0.231 0.000 1.212 282 W CA 1.570 58.819 57.345 -0.160 0.000 1.264 282 W CB -0.421 28.975 29.460 -0.107 0.000 1.142 282 W HN 0.151 nan 8.180 nan 0.000 0.512 283 H N 0.875 119.642 119.070 -0.506 0.000 2.319 283 H HA -0.171 4.385 4.556 0.000 0.000 0.299 283 H C 2.062 177.052 175.328 -0.562 0.000 1.092 283 H CA 2.577 58.216 56.048 -0.681 0.000 1.302 283 H CB -0.652 28.854 29.762 -0.426 0.000 1.373 283 H HN -0.011 nan 8.280 nan 0.000 0.497 284 N N -0.023 118.463 118.700 -0.357 0.000 2.381 284 N HA -0.085 4.655 4.740 0.000 0.000 0.182 284 N C 1.866 177.136 175.510 -0.399 0.000 1.025 284 N CA 1.124 53.977 53.050 -0.329 0.000 0.888 284 N CB 0.087 38.459 38.487 -0.193 0.000 0.965 284 N HN 0.480 nan 8.380 nan 0.000 0.438 285 I N 0.514 120.777 120.570 -0.510 0.000 2.500 285 I HA -0.104 4.066 4.170 0.000 0.000 0.252 285 I C 2.238 177.905 176.117 -0.751 0.000 1.142 285 I CA 0.390 61.367 61.300 -0.539 0.000 1.451 285 I CB -0.128 37.583 38.000 -0.482 0.000 1.093 285 I HN 0.005 nan 8.210 nan 0.000 0.430 286 A N 0.939 123.123 122.820 -1.059 0.000 1.898 286 A HA -0.032 4.288 4.320 0.000 0.000 0.216 286 A C 1.959 179.227 177.584 -0.527 0.000 1.181 286 A CA 1.009 52.460 52.037 -0.976 0.000 0.620 286 A CB -0.630 17.642 19.000 -1.214 0.000 0.819 286 A HN 0.394 nan 8.150 nan 0.000 0.442 287 L N 0.238 121.149 121.223 -0.519 0.000 2.715 287 L HA 0.237 4.577 4.340 0.000 0.000 0.238 287 L C 0.139 176.987 176.870 -0.036 0.000 1.212 287 L CA -0.330 54.356 54.840 -0.256 0.000 1.017 287 L CB -0.501 41.349 42.059 -0.347 0.000 1.269 287 L HN 0.309 nan 8.230 nan 0.000 0.452 288 L N 1.526 122.702 121.223 -0.077 0.000 2.360 288 L HA 0.150 4.490 4.340 0.000 0.000 0.276 288 L C 0.199 177.090 176.870 0.035 0.000 1.121 288 L CA 0.245 55.067 54.840 -0.031 0.000 0.845 288 L CB 0.506 42.534 42.059 -0.052 0.000 1.143 288 L HN 0.232 nan 8.230 nan 0.000 0.452 289 K N 2.373 122.751 120.400 -0.037 0.000 2.185 289 K HA 0.349 4.669 4.320 0.000 0.000 0.240 289 K C -0.772 175.784 176.600 -0.073 0.000 0.983 289 K CA -0.886 55.329 56.287 -0.119 0.000 0.873 289 K CB 1.370 33.732 32.500 -0.230 0.000 1.118 289 K HN 0.581 nan 8.250 nan 0.000 0.441 290 D N -0.395 119.954 120.400 -0.085 0.000 2.511 290 D HA 0.067 4.707 4.640 0.000 0.000 0.283 290 D C 0.424 176.690 176.300 -0.057 0.000 1.198 290 D CA -0.275 53.695 54.000 -0.050 0.000 1.097 290 D CB -0.040 40.736 40.800 -0.039 0.000 1.160 290 D HN 0.301 nan 8.370 nan 0.000 0.589 291 N N -0.907 117.769 118.700 -0.041 0.000 2.270 291 N HA -0.057 4.683 4.740 0.000 0.000 0.181 291 N C 1.216 176.696 175.510 -0.050 0.000 1.016 291 N CA 0.675 53.703 53.050 -0.038 0.000 0.870 291 N CB 0.065 38.538 38.487 -0.023 0.000 0.979 291 N HN 0.346 nan 8.380 nan 0.000 0.431 292 E N -0.893 119.272 120.200 -0.057 0.000 2.285 292 E HA 0.077 4.427 4.350 0.000 0.000 0.194 292 E C 1.068 177.613 176.600 -0.091 0.000 0.997 292 E CA 0.808 57.171 56.400 -0.063 0.000 0.845 292 E CB 0.161 29.828 29.700 -0.055 0.000 0.782 292 E HN 0.429 nan 8.360 nan 0.000 0.491 293 G N 1.402 110.126 108.800 -0.127 0.000 2.192 293 G HA2 -0.185 3.775 3.960 0.000 0.000 0.193 293 G HA3 -0.185 3.775 3.960 0.000 0.000 0.193 293 G C 0.276 174.986 174.900 -0.317 0.000 0.999 293 G CA -0.388 44.595 45.100 -0.196 0.000 0.659 293 G HN 0.001 nan 8.290 nan 0.000 0.503 294 R N -0.070 120.290 120.500 -0.233 0.000 2.738 294 R HA 0.363 4.703 4.340 0.000 0.000 0.268 294 R C -0.404 175.724 176.300 -0.288 0.000 1.062 294 R CA -0.319 55.643 56.100 -0.230 0.000 1.158 294 R CB -0.035 30.205 30.300 -0.101 0.000 1.046 294 R HN 0.308 nan 8.270 nan 0.000 0.493 295 Y N 1.872 122.145 120.300 -0.045 0.000 2.425 295 Y HA 0.067 4.617 4.550 0.000 0.000 0.347 295 Y C 1.785 177.654 175.900 -0.053 0.000 0.976 295 Y CA -0.631 57.440 58.100 -0.049 0.000 1.190 295 Y CB 0.566 38.993 38.460 -0.055 0.000 1.136 295 Y HN 0.327 nan 8.280 nan 0.000 0.517 296 I N 1.849 122.480 120.570 0.101 0.000 2.151 296 I HA -0.282 3.888 4.170 0.000 0.000 0.243 296 I C 0.399 176.426 176.117 -0.149 0.000 1.080 296 I CA 1.451 62.745 61.300 -0.009 0.000 1.339 296 I CB -0.718 37.329 38.000 0.078 0.000 1.039 296 I HN 0.356 nan 8.210 nan 0.000 0.409 297 F N 0.507 120.420 119.950 -0.063 0.000 2.375 297 F HA 0.508 5.035 4.527 0.000 0.000 0.361 297 F C 1.148 176.884 175.800 -0.106 0.000 1.117 297 F CA -0.788 57.149 58.000 -0.105 0.000 1.037 297 F CB 1.433 40.315 39.000 -0.196 0.000 1.192 297 F HN -0.135 nan 8.300 nan 0.000 0.452 298 G N 1.902 110.726 108.800 0.041 0.000 3.455 298 G HA2 0.355 4.315 3.960 0.000 0.000 0.250 298 G HA3 0.355 4.315 3.960 0.000 0.000 0.250 298 G C 0.709 175.603 174.900 -0.011 0.000 1.071 298 G CA -0.113 44.979 45.100 -0.013 0.000 1.812 298 G HN 0.885 nan 8.290 nan 0.000 0.643 299 G N 0.440 109.232 108.800 -0.014 0.000 4.757 299 G HA2 0.451 4.411 3.960 0.000 0.000 0.303 299 G HA3 0.451 4.411 3.960 0.000 0.000 0.303 299 G C -1.403 173.430 174.900 -0.111 0.000 1.318 299 G CA -0.724 44.376 45.100 -0.001 0.000 1.020 299 G HN 0.133 nan 8.290 nan 0.000 0.589 300 P HA -0.102 nan 4.420 nan 0.000 0.221 300 P C 1.977 179.252 177.300 -0.042 0.000 1.150 300 P CA 0.772 63.734 63.100 -0.230 0.000 0.800 300 P CB 0.386 31.945 31.700 -0.236 0.000 0.787 301 Q N -0.661 119.159 119.800 0.035 0.000 2.451 301 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 301 Q C 1.216 177.331 176.000 0.192 0.000 0.947 301 Q CA 0.780 56.663 55.803 0.134 0.000 0.937 301 Q CB -0.759 28.029 28.738 0.084 0.000 1.025 301 Q HN 0.087 nan 8.270 nan 0.000 0.511 302 A N 0.344 123.275 122.820 0.184 0.000 2.281 302 A HA 0.147 4.467 4.320 0.000 0.000 0.231 302 A C 1.193 179.061 177.584 0.473 0.000 1.317 302 A CA -0.427 51.781 52.037 0.284 0.000 0.959 302 A CB -1.252 17.954 19.000 0.343 0.000 0.900 302 A HN 0.419 nan 8.150 nan 0.000 0.497 303 F N 0.324 120.444 119.950 0.284 0.000 2.084 303 F HA -0.097 4.430 4.527 0.000 0.000 0.296 303 F C 1.145 177.047 175.800 0.170 0.000 1.111 303 F CA 1.017 59.200 58.000 0.306 0.000 1.224 303 F CB 0.117 39.220 39.000 0.173 0.000 0.991 303 F HN 0.137 nan 8.300 nan 0.000 0.471 304 T N 1.424 116.176 114.554 0.331 0.000 2.751 304 T HA 0.227 4.577 4.350 0.000 0.000 0.290 304 T C -0.248 174.497 174.700 0.074 0.000 0.919 304 T CA 0.395 62.579 62.100 0.140 0.000 1.136 304 T CB 0.520 69.437 68.868 0.081 0.000 0.875 304 T HN 0.460 nan 8.240 nan 0.000 0.532 305 S N 3.823 119.519 115.700 -0.005 0.000 3.799 305 S HA -0.159 4.311 4.470 0.000 0.000 0.726 305 S C -0.815 173.655 174.600 -0.216 0.000 1.480 305 S CA -0.216 57.924 58.200 -0.101 0.000 1.488 305 S CB -0.530 62.638 63.200 -0.054 0.000 0.408 305 S HN 0.927 nan 8.310 nan 0.000 0.868 306 N N 1.184 119.665 118.700 -0.365 0.000 2.425 306 N HA 0.439 5.179 4.740 0.000 0.000 0.289 306 N C -0.963 174.326 175.510 -0.369 0.000 1.074 306 N CA -0.599 52.069 53.050 -0.636 0.000 0.905 306 N CB 1.317 38.796 38.487 -1.680 0.000 1.586 306 N HN 0.565 nan 8.380 nan 0.000 0.490 307 I N 1.372 121.844 120.570 -0.164 0.000 3.137 307 I HA 0.182 4.352 4.170 0.000 0.000 0.343 307 I C 0.419 176.560 176.117 0.041 0.000 1.394 307 I CA -0.217 61.063 61.300 -0.033 0.000 0.952 307 I CB 0.241 38.264 38.000 0.039 0.000 1.921 307 I HN 0.429 nan 8.210 nan 0.000 0.530 308 M N 2.257 121.815 119.600 -0.070 0.000 2.238 308 M HA 0.017 4.497 4.480 0.000 0.000 0.350 308 M C -0.142 176.212 176.300 0.089 0.000 1.321 308 M CA 0.738 55.990 55.300 -0.079 0.000 1.097 308 M CB 0.143 32.620 32.600 -0.205 0.000 1.713 308 M HN 0.512 nan 8.290 nan 0.000 0.455 309 W N 3.391 124.842 121.300 0.252 0.000 4.849 309 W HA -0.220 4.440 4.660 0.000 0.000 0.358 309 W C 1.106 177.700 176.519 0.125 0.000 1.331 309 W CA 0.195 57.647 57.345 0.178 0.000 0.844 309 W CB -2.411 27.119 29.460 0.117 0.000 2.434 309 W HN 1.159 nan 8.180 nan 0.000 1.458 310 G N -0.173 108.806 108.800 0.299 0.000 2.187 310 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 310 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 310 G C -0.096 174.897 174.900 0.156 0.000 1.000 310 G CA 0.384 45.601 45.100 0.195 0.000 0.718 310 G HN 0.422 nan 8.290 nan 0.000 0.519 311 L N -0.421 120.898 121.223 0.160 0.000 2.341 311 L HA 0.411 4.751 4.340 0.000 0.000 0.278 311 L C -2.288 174.610 176.870 0.047 0.000 1.005 311 L CA -2.487 52.423 54.840 0.118 0.000 0.818 311 L CB 2.298 44.453 42.059 0.160 0.000 1.259 311 L HN -0.230 nan 8.230 nan 0.000 0.418 312 P HA 0.006 nan 4.420 nan 0.000 0.262 312 P C -0.281 176.984 177.300 -0.059 0.000 1.455 312 P CA 0.101 63.188 63.100 -0.022 0.000 1.217 312 P CB 0.010 31.710 31.700 0.001 0.000 1.625 313 V N 3.943 123.770 119.914 -0.145 0.000 3.003 313 V HA 0.145 4.265 4.120 0.000 0.000 0.305 313 V C 0.662 176.610 176.094 -0.243 0.000 1.078 313 V CA -0.119 62.054 62.300 -0.212 0.000 1.083 313 V CB 1.466 33.035 31.823 -0.423 0.000 1.039 313 V HN 0.104 nan 8.190 nan 0.000 0.481 314 V N 4.627 124.414 119.914 -0.211 0.000 2.483 314 V HA 0.340 4.460 4.120 0.000 0.000 0.297 314 V C -2.088 173.904 176.094 -0.171 0.000 1.027 314 V CA -1.317 60.870 62.300 -0.188 0.000 0.855 314 V CB 2.049 33.771 31.823 -0.168 0.000 0.995 314 V HN 0.818 nan 8.190 nan 0.000 0.424 315 P HA 0.097 nan 4.420 nan 0.000 0.226 315 P C 0.195 177.486 177.300 -0.016 0.000 1.758 315 P CA -0.186 62.871 63.100 -0.072 0.000 0.896 315 P CB -0.446 31.241 31.700 -0.022 0.000 1.784 316 T N 1.318 115.846 114.554 -0.043 0.000 2.750 316 T HA 0.070 4.420 4.350 0.000 0.000 0.286 316 T C 1.414 176.110 174.700 -0.006 0.000 0.911 316 T CA -0.074 62.003 62.100 -0.039 0.000 1.130 316 T CB 0.481 69.305 68.868 -0.073 0.000 0.873 316 T HN 0.312 nan 8.240 nan 0.000 0.536 317 K N 2.275 122.678 120.400 0.005 0.000 2.432 317 K HA 0.162 4.482 4.320 0.000 0.000 0.196 317 K C 2.295 178.896 176.600 0.002 0.000 1.038 317 K CA 0.509 56.808 56.287 0.019 0.000 0.986 317 K CB -0.088 32.428 32.500 0.026 0.000 0.782 317 K HN 0.499 nan 8.250 nan 0.000 0.485 318 A N 1.611 124.419 122.820 -0.021 0.000 1.978 318 A HA -0.200 4.120 4.320 0.000 0.000 0.220 318 A C 1.377 178.954 177.584 -0.011 0.000 1.170 318 A CA 0.988 53.006 52.037 -0.032 0.000 0.636 318 A CB -0.436 18.532 19.000 -0.054 0.000 0.810 318 A HN 0.414 nan 8.150 nan 0.000 0.448 319 Q N 0.523 120.325 119.800 0.003 0.000 2.247 319 Q HA 0.415 4.755 4.340 0.000 0.000 0.288 319 Q C 0.122 176.144 176.000 0.038 0.000 1.079 319 Q CA 0.533 56.352 55.803 0.028 0.000 0.932 319 Q CB 0.178 28.947 28.738 0.052 0.000 1.133 319 Q HN 0.533 nan 8.270 nan 0.000 0.377 320 A N 3.984 126.825 122.820 0.035 0.000 2.561 320 A HA 0.422 4.742 4.320 0.000 0.000 0.234 320 A C 0.066 177.684 177.584 0.056 0.000 1.055 320 A CA 0.266 52.324 52.037 0.035 0.000 0.756 320 A CB -0.208 18.808 19.000 0.027 0.000 0.986 320 A HN 1.014 nan 8.150 nan 0.000 0.505 321 A N 1.476 124.323 122.820 0.045 0.000 2.520 321 A HA 0.489 4.809 4.320 0.000 0.000 0.245 321 A C 1.648 179.273 177.584 0.069 0.000 1.072 321 A CA 0.760 52.825 52.037 0.047 0.000 0.761 321 A CB -0.777 18.238 19.000 0.026 0.000 1.004 321 A HN 2.790 nan 8.150 nan 0.000 0.499 322 G N 2.090 110.945 108.800 0.091 0.000 2.179 322 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 322 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 322 G C 0.328 175.419 174.900 0.319 0.000 0.977 322 G CA 0.580 45.786 45.100 0.177 0.000 0.641 322 G HN 1.245 nan 8.290 nan 0.000 0.533 323 T N 0.807 115.505 114.554 0.240 0.000 2.856 323 T HA 0.670 5.020 4.350 0.000 0.000 0.283 323 T C -0.521 174.324 174.700 0.241 0.000 1.008 323 T CA -0.003 62.176 62.100 0.132 0.000 0.997 323 T CB 1.559 70.447 68.868 0.033 0.000 0.992 323 T HN 0.962 nan 8.240 nan 0.000 0.454 324 F N -0.323 119.702 119.950 0.125 0.000 2.563 324 F HA 0.862 5.389 4.527 0.000 0.000 0.316 324 F C -0.623 175.214 175.800 0.062 0.000 1.076 324 F CA -1.018 57.049 58.000 0.112 0.000 0.921 324 F CB 1.317 40.363 39.000 0.076 0.000 1.209 324 F HN 0.342 nan 8.300 nan 0.000 0.462 325 T N 2.894 117.691 114.554 0.405 0.000 2.881 325 T HA 0.647 4.997 4.350 0.000 0.000 0.291 325 T C -1.239 173.718 174.700 0.428 0.000 0.990 325 T CA -0.589 61.718 62.100 0.345 0.000 0.976 325 T CB 1.538 70.575 68.868 0.281 0.000 0.970 325 T HN 0.621 nan 8.240 nan 0.000 0.438 326 V N 2.123 122.253 119.914 0.359 0.000 2.656 326 V HA 1.011 5.131 4.120 0.000 0.000 0.307 326 V C 0.409 176.518 176.094 0.025 0.000 1.051 326 V CA -0.395 62.067 62.300 0.269 0.000 0.893 326 V CB 1.844 33.794 31.823 0.213 0.000 0.999 326 V HN 1.164 nan 8.190 nan 0.000 0.426 327 G N 2.028 110.696 108.800 -0.220 0.000 2.430 327 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 327 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 327 G C -0.354 174.179 174.900 -0.612 0.000 1.330 327 G CA 0.015 44.765 45.100 -0.584 0.000 0.813 327 G HN 1.032 nan 8.290 nan 0.000 0.487 328 G N -0.230 108.275 108.800 -0.491 0.000 4.464 328 G HA2 0.474 4.434 3.960 0.000 0.000 0.297 328 G HA3 0.474 4.434 3.960 0.000 0.000 0.297 328 G C 0.881 175.649 174.900 -0.220 0.000 1.342 328 G CA -0.278 44.690 45.100 -0.219 0.000 1.335 328 G HN 0.384 nan 8.290 nan 0.000 0.609 329 F N 1.708 121.658 119.950 -0.001 0.000 2.053 329 F HA -0.336 4.191 4.527 0.000 0.000 0.295 329 F C 2.683 178.463 175.800 -0.033 0.000 1.102 329 F CA 1.817 59.804 58.000 -0.022 0.000 1.225 329 F CB -0.194 38.795 39.000 -0.018 0.000 0.961 329 F HN 0.450 nan 8.300 nan 0.000 0.495 330 D N -0.063 120.441 120.400 0.174 0.000 2.397 330 D HA -0.237 4.403 4.640 0.000 0.000 0.219 330 D C 1.453 177.781 176.300 0.048 0.000 0.975 330 D CA 1.551 55.603 54.000 0.087 0.000 0.940 330 D CB -0.514 40.335 40.800 0.081 0.000 0.884 330 D HN 0.439 nan 8.370 nan 0.000 0.505 331 M N -1.304 118.307 119.600 0.019 0.000 2.268 331 M HA 0.352 4.832 4.480 0.000 0.000 0.355 331 M C 1.367 177.634 176.300 -0.054 0.000 0.938 331 M CA 0.020 55.318 55.300 -0.005 0.000 1.025 331 M CB 1.428 34.024 32.600 -0.007 0.000 1.773 331 M HN 0.111 nan 8.290 nan 0.000 0.613 332 A N 0.143 122.919 122.820 -0.075 0.000 1.993 332 A HA 0.366 4.686 4.320 0.000 0.000 0.207 332 A C 0.947 178.463 177.584 -0.114 0.000 1.224 332 A CA 0.587 52.561 52.037 -0.104 0.000 0.749 332 A CB 0.376 19.279 19.000 -0.161 0.000 0.884 332 A HN 0.277 nan 8.150 nan 0.000 0.467 333 S N -1.281 114.324 115.700 -0.158 0.000 2.632 333 S HA 0.633 5.103 4.470 0.000 0.000 0.289 333 S C -0.869 173.555 174.600 -0.295 0.000 1.115 333 S CA -0.583 57.374 58.200 -0.404 0.000 0.889 333 S CB 1.818 64.704 63.200 -0.523 0.000 1.116 333 S HN 0.479 nan 8.310 nan 0.000 0.486 334 Q N 1.149 120.687 119.800 -0.437 0.000 2.315 334 Q HA 0.603 4.943 4.340 0.000 0.000 0.273 334 Q C -1.943 173.710 176.000 -0.578 0.000 1.053 334 Q CA -0.601 54.947 55.803 -0.424 0.000 0.817 334 Q CB 1.671 30.200 28.738 -0.348 0.000 1.326 334 Q HN 0.516 nan 8.270 nan 0.000 0.423 335 V N 4.069 123.674 119.914 -0.515 0.000 2.465 335 V HA 0.447 4.567 4.120 0.000 0.000 0.279 335 V C -0.794 174.985 176.094 -0.524 0.000 1.045 335 V CA -0.175 61.913 62.300 -0.353 0.000 0.938 335 V CB 0.688 32.397 31.823 -0.190 0.000 0.986 335 V HN 0.595 nan 8.190 nan 0.000 0.467 336 F N 2.490 122.422 119.950 -0.030 0.000 2.403 336 F HA 0.424 4.951 4.527 0.000 0.000 0.355 336 F C 0.336 176.136 175.800 0.001 0.000 1.119 336 F CA -0.857 57.140 58.000 -0.005 0.000 1.007 336 F CB 1.206 40.211 39.000 0.008 0.000 1.194 336 F HN 0.435 nan 8.300 nan 0.000 0.443 337 D N 2.581 123.060 120.400 0.132 0.000 2.308 337 D HA 0.170 4.810 4.640 0.000 0.000 0.251 337 D C 1.009 177.367 176.300 0.096 0.000 1.127 337 D CA -0.140 53.911 54.000 0.086 0.000 0.876 337 D CB 2.095 42.921 40.800 0.043 0.000 1.176 337 D HN 0.463 nan 8.370 nan 0.000 0.446 338 R N 2.410 122.955 120.500 0.075 0.000 2.191 338 R HA 0.238 4.578 4.340 0.000 0.000 0.196 338 R C 0.006 176.333 176.300 0.044 0.000 0.991 338 R CA 0.561 56.697 56.100 0.061 0.000 1.075 338 R CB 0.472 30.804 30.300 0.053 0.000 1.040 338 R HN 0.518 nan 8.270 nan 0.000 0.526 339 M N 1.024 120.647 119.600 0.039 0.000 2.322 339 M HA 0.319 4.799 4.480 0.000 0.000 0.286 339 M C -1.637 174.679 176.300 0.028 0.000 1.111 339 M CA -0.745 54.573 55.300 0.030 0.000 0.941 339 M CB 1.919 34.535 32.600 0.026 0.000 1.671 339 M HN 0.019 nan 8.290 nan 0.000 0.470 340 D N 2.630 123.044 120.400 0.024 0.000 2.362 340 D HA 0.172 4.812 4.640 0.000 0.000 0.238 340 D C 0.002 176.315 176.300 0.022 0.000 1.212 340 D CA 0.403 54.416 54.000 0.022 0.000 0.902 340 D CB 1.000 41.810 40.800 0.018 0.000 1.180 340 D HN 0.774 nan 8.370 nan 0.000 0.445 341 A N 1.828 124.662 122.820 0.023 0.000 2.500 341 A HA 0.186 4.506 4.320 0.000 0.000 0.285 341 A C 0.393 177.990 177.584 0.021 0.000 1.183 341 A CA 0.242 52.295 52.037 0.026 0.000 0.851 341 A CB -0.316 18.703 19.000 0.031 0.000 1.091 341 A HN 0.344 nan 8.150 nan 0.000 0.521 342 T N 1.974 116.539 114.554 0.019 0.000 2.907 342 T HA 0.534 4.884 4.350 0.000 0.000 0.284 342 T C -0.154 174.553 174.700 0.011 0.000 1.004 342 T CA -0.259 61.849 62.100 0.013 0.000 1.063 342 T CB 1.295 70.170 68.868 0.011 0.000 0.992 342 T HN 0.410 nan 8.240 nan 0.000 0.483 343 V N 2.850 122.768 119.914 0.007 0.000 2.638 343 V HA 0.497 4.617 4.120 0.000 0.000 0.306 343 V C -0.255 175.838 176.094 -0.001 0.000 1.052 343 V CA -0.824 61.478 62.300 0.003 0.000 0.885 343 V CB 1.918 33.743 31.823 0.003 0.000 0.999 343 V HN 0.849 nan 8.190 nan 0.000 0.424 344 E N 2.325 122.521 120.200 -0.007 0.000 2.336 344 E HA 0.800 5.150 4.350 0.000 0.000 0.267 344 E C -1.677 174.914 176.600 -0.015 0.000 0.906 344 E CA -0.797 55.596 56.400 -0.012 0.000 0.781 344 E CB 3.001 32.690 29.700 -0.018 0.000 1.261 344 E HN 0.436 nan 8.360 nan 0.000 0.436 345 V N 1.062 120.968 119.914 -0.015 0.000 2.709 345 V HA 0.456 4.576 4.120 0.000 0.000 0.308 345 V C -0.451 175.630 176.094 -0.021 0.000 1.062 345 V CA -0.658 61.635 62.300 -0.013 0.000 0.901 345 V CB 1.912 33.735 31.823 0.000 0.000 1.003 345 V HN 0.543 nan 8.190 nan 0.000 0.425 346 S N 2.262 117.945 115.700 -0.029 0.000 2.568 346 S HA 0.652 5.122 4.470 0.000 0.000 0.293 346 S C 0.324 174.914 174.600 -0.016 0.000 1.089 346 S CA -0.714 57.466 58.200 -0.034 0.000 0.945 346 S CB 1.815 64.979 63.200 -0.060 0.000 1.077 346 S HN 0.772 nan 8.310 nan 0.000 0.485 347 R N 1.065 121.560 120.500 -0.008 0.000 2.531 347 R HA 0.258 4.598 4.340 0.000 0.000 0.316 347 R C -0.007 176.319 176.300 0.044 0.000 0.955 347 R CA 0.026 56.146 56.100 0.034 0.000 1.120 347 R CB 0.650 30.984 30.300 0.057 0.000 1.361 347 R HN 0.565 nan 8.270 nan 0.000 0.534 348 E N 0.752 120.941 120.200 -0.018 0.000 2.660 348 E HA 0.047 4.397 4.350 0.000 0.000 0.216 348 E C -0.822 175.758 176.600 -0.033 0.000 0.986 348 E CA -0.174 56.202 56.400 -0.039 0.000 1.037 348 E CB 0.700 30.323 29.700 -0.128 0.000 1.041 348 E HN 0.060 nan 8.360 nan 0.000 0.480 349 D N 1.111 121.486 120.400 -0.043 0.000 2.382 349 D HA 0.089 4.729 4.640 0.000 0.000 0.245 349 D C 0.724 176.992 176.300 -0.053 0.000 1.120 349 D CA 0.367 54.326 54.000 -0.069 0.000 0.890 349 D CB 0.517 41.246 40.800 -0.118 0.000 1.201 349 D HN -0.002 nan 8.370 nan 0.000 0.433 350 R N 1.389 121.856 120.500 -0.054 0.000 3.869 350 R HA -0.240 4.100 4.340 0.000 0.000 0.424 350 R C -0.026 176.275 176.300 0.002 0.000 0.241 350 R CA 2.078 58.157 56.100 -0.034 0.000 1.351 350 R CB -1.136 29.131 30.300 -0.055 0.000 0.979 350 R HN 0.778 nan 8.270 nan 0.000 0.572 351 D N 0.522 120.930 120.400 0.014 0.000 2.892 351 D HA 0.141 4.781 4.640 0.000 0.000 0.291 351 D C 0.087 176.418 176.300 0.053 0.000 1.341 351 D CA -0.259 53.765 54.000 0.040 0.000 0.844 351 D CB -0.010 40.809 40.800 0.031 0.000 1.093 351 D HN 0.200 nan 8.370 nan 0.000 0.480 352 N N 0.334 119.071 118.700 0.062 0.000 2.135 352 N HA -0.068 4.672 4.740 0.000 0.000 0.186 352 N C 1.071 176.649 175.510 0.114 0.000 1.027 352 N CA 0.459 53.553 53.050 0.073 0.000 0.849 352 N CB -0.515 38.007 38.487 0.059 0.000 1.002 352 N HN 0.201 nan 8.380 nan 0.000 0.425 353 F N 1.167 121.111 119.950 -0.009 0.000 2.307 353 F HA -0.085 4.442 4.527 0.000 0.000 0.301 353 F C 1.563 177.362 175.800 -0.001 0.000 1.076 353 F CA 0.748 58.744 58.000 -0.005 0.000 1.383 353 F CB 0.156 39.151 39.000 -0.009 0.000 1.055 353 F HN -0.177 nan 8.300 nan 0.000 0.526 354 V N -1.047 118.853 119.914 -0.023 0.000 3.590 354 V HA -0.000 4.120 4.120 0.000 0.000 0.265 354 V C 1.506 177.554 176.094 -0.077 0.000 1.239 354 V CA 0.792 63.035 62.300 -0.095 0.000 1.117 354 V CB -0.208 31.610 31.823 -0.009 0.000 0.818 354 V HN 0.143 nan 8.190 nan 0.000 0.451 355 K N 0.046 120.423 120.400 -0.039 0.000 2.374 355 K HA 0.267 4.587 4.320 0.000 0.000 0.202 355 K C -0.085 176.503 176.600 -0.021 0.000 1.040 355 K CA -0.177 56.098 56.287 -0.020 0.000 1.085 355 K CB 0.406 32.913 32.500 0.012 0.000 0.873 355 K HN 0.325 nan 8.250 nan 0.000 0.539 356 N N 1.504 120.178 118.700 -0.044 0.000 2.756 356 N HA -0.157 4.583 4.740 0.000 0.000 0.248 356 N C -0.644 174.877 175.510 0.018 0.000 1.062 356 N CA 1.020 54.054 53.050 -0.028 0.000 0.696 356 N CB -0.613 37.853 38.487 -0.035 0.000 0.946 356 N HN 0.199 nan 8.380 nan 0.000 0.548 357 M N -0.096 119.528 119.600 0.039 0.000 2.796 357 M HA 0.593 5.073 4.480 0.000 0.000 0.303 357 M C -0.043 176.296 176.300 0.065 0.000 1.240 357 M CA -0.618 54.718 55.300 0.059 0.000 0.831 357 M CB 1.556 34.198 32.600 0.070 0.000 1.750 357 M HN -0.031 nan 8.290 nan 0.000 0.484 358 L N -0.295 120.971 121.223 0.071 0.000 2.359 358 L HA 0.687 5.027 4.340 0.000 0.000 0.256 358 L C -0.433 176.469 176.870 0.053 0.000 1.026 358 L CA -0.182 54.691 54.840 0.055 0.000 0.828 358 L CB 2.348 44.442 42.059 0.058 0.000 1.406 358 L HN 0.683 nan 8.230 nan 0.000 0.413 359 T N 2.295 116.850 114.554 0.001 0.000 3.038 359 T HA 0.533 4.883 4.350 0.000 0.000 0.344 359 T C -0.283 174.400 174.700 -0.028 0.000 1.054 359 T CA -0.107 61.962 62.100 -0.051 0.000 1.092 359 T CB 0.152 68.870 68.868 -0.250 0.000 1.031 359 T HN 0.286 nan 8.240 nan 0.000 0.482 360 I N 4.076 124.672 120.570 0.043 0.000 2.241 360 I HA 0.216 4.386 4.170 0.000 0.000 0.294 360 I C 0.078 176.208 176.117 0.023 0.000 1.145 360 I CA -0.680 60.634 61.300 0.024 0.000 1.261 360 I CB 0.266 38.283 38.000 0.030 0.000 1.475 360 I HN 0.328 nan 8.210 nan 0.000 0.533 361 L N 6.758 127.970 121.223 -0.018 0.000 2.433 361 L HA 0.100 4.440 4.340 0.000 0.000 0.275 361 L C -0.107 176.762 176.870 -0.001 0.000 1.128 361 L CA 0.413 55.243 54.840 -0.016 0.000 0.875 361 L CB 0.628 42.650 42.059 -0.062 0.000 1.171 361 L HN 0.673 nan 8.230 nan 0.000 0.463 362 C N 7.349 126.655 119.300 0.011 0.000 2.250 362 C HA 0.471 4.931 4.460 0.000 0.000 0.319 362 C C 0.173 175.183 174.990 0.032 0.000 1.124 362 C CA -0.695 58.330 59.018 0.012 0.000 1.527 362 C CB -0.806 26.933 27.740 -0.001 0.000 2.001 362 C HN 0.925 nan 8.230 nan 0.000 0.435 363 E N 3.650 123.866 120.200 0.026 0.000 2.319 363 E HA 0.542 4.892 4.350 0.000 0.000 0.268 363 E C -0.683 175.938 176.600 0.036 0.000 1.050 363 E CA -0.392 56.028 56.400 0.033 0.000 0.878 363 E CB 1.548 31.261 29.700 0.022 0.000 1.066 363 E HN 0.772 nan 8.360 nan 0.000 0.406 364 E N 1.787 122.012 120.200 0.041 0.000 2.321 364 E HA 0.220 4.570 4.350 0.000 0.000 0.281 364 E C -1.383 175.241 176.600 0.040 0.000 0.910 364 E CA -0.750 55.673 56.400 0.039 0.000 0.770 364 E CB 1.498 31.224 29.700 0.043 0.000 1.225 364 E HN 0.493 nan 8.360 nan 0.000 0.417 365 R N 4.515 125.038 120.500 0.039 0.000 2.272 365 R HA 0.445 4.785 4.340 0.000 0.000 0.323 365 R C -0.305 176.027 176.300 0.053 0.000 1.002 365 R CA -0.388 55.738 56.100 0.043 0.000 0.900 365 R CB 0.815 31.138 30.300 0.038 0.000 1.151 365 R HN 0.359 nan 8.270 nan 0.000 0.507 366 L N 1.068 122.324 121.223 0.056 0.000 2.335 366 L HA 0.839 5.179 4.340 0.000 0.000 0.268 366 L C 0.059 176.983 176.870 0.091 0.000 1.016 366 L CA -1.151 53.731 54.840 0.070 0.000 0.805 366 L CB 1.764 43.853 42.059 0.051 0.000 1.311 366 L HN 0.611 nan 8.230 nan 0.000 0.456 367 A N 1.954 124.854 122.820 0.134 0.000 2.741 367 A HA 0.423 4.743 4.320 0.000 0.000 0.298 367 A C -1.387 176.337 177.584 0.233 0.000 1.153 367 A CA -0.378 51.755 52.037 0.159 0.000 0.816 367 A CB 0.684 19.768 19.000 0.140 0.000 1.396 367 A HN 0.411 nan 8.150 nan 0.000 0.407 368 L N 2.746 124.049 121.223 0.132 0.000 2.325 368 L HA 0.686 5.026 4.340 0.000 0.000 0.284 368 L C 0.492 177.378 176.870 0.025 0.000 1.089 368 L CA 0.363 55.234 54.840 0.052 0.000 0.836 368 L CB 0.583 42.661 42.059 0.031 0.000 1.184 368 L HN 0.816 nan 8.230 nan 0.000 0.444 369 A N 4.911 127.688 122.820 -0.073 0.000 2.282 369 A HA 0.594 4.914 4.320 0.000 0.000 0.319 369 A C -0.641 176.488 177.584 -0.758 0.000 1.121 369 A CA -0.421 51.449 52.037 -0.278 0.000 0.836 369 A CB 0.429 19.240 19.000 -0.314 0.000 1.146 369 A HN 0.801 nan 8.150 nan 0.000 0.494 370 H N 1.635 120.402 119.070 -0.505 0.000 3.036 370 H HA 0.220 4.776 4.556 0.000 0.000 0.295 370 H C -0.684 174.472 175.328 -0.286 0.000 1.124 370 H CA -0.083 55.742 56.048 -0.372 0.000 1.507 370 H CB 0.741 30.441 29.762 -0.103 0.000 1.591 370 H HN 0.767 nan 8.280 nan 0.000 0.510 371 Y N 1.273 121.542 120.300 -0.052 0.000 2.337 371 Y HA 0.067 4.617 4.550 0.000 0.000 0.293 371 Y C 0.998 176.923 175.900 0.041 0.000 1.123 371 Y CA 0.518 58.618 58.100 0.000 0.000 1.201 371 Y CB 0.397 38.803 38.460 -0.091 0.000 1.011 371 Y HN 0.113 nan 8.280 nan 0.000 0.545 372 R N -0.472 120.074 120.500 0.077 0.000 2.607 372 R HA 0.234 4.574 4.340 0.000 0.000 0.278 372 R C -2.456 173.817 176.300 -0.044 0.000 1.637 372 R CA -1.324 54.757 56.100 -0.033 0.000 1.325 372 R CB 1.182 31.325 30.300 -0.262 0.000 1.211 372 R HN -0.031 nan 8.270 nan 0.000 0.565 373 P HA -0.119 nan 4.420 nan 0.000 0.217 373 P C 0.866 178.146 177.300 -0.032 0.000 1.150 373 P CA 1.263 64.361 63.100 -0.005 0.000 0.832 373 P CB 0.389 32.089 31.700 -0.000 0.000 0.787 374 T N -0.705 113.836 114.554 -0.021 0.000 2.929 374 T HA -0.107 4.243 4.350 0.000 0.000 0.271 374 T C 1.787 176.464 174.700 -0.038 0.000 1.085 374 T CA 1.384 63.478 62.100 -0.010 0.000 1.125 374 T CB -0.757 68.143 68.868 0.053 0.000 0.874 374 T HN 0.081 nan 8.240 nan 0.000 0.494 375 A N 0.503 123.264 122.820 -0.098 0.000 2.167 375 A HA 0.304 4.624 4.320 0.000 0.000 0.214 375 A C 0.919 178.393 177.584 -0.182 0.000 1.151 375 A CA 0.335 52.282 52.037 -0.148 0.000 0.735 375 A CB -0.339 18.487 19.000 -0.290 0.000 0.802 375 A HN 0.527 nan 8.150 nan 0.000 0.467 376 I N -0.288 120.192 120.570 -0.150 0.000 2.562 376 I HA 0.508 4.678 4.170 0.000 0.000 0.301 376 I C -0.789 175.299 176.117 -0.049 0.000 1.003 376 I CA -0.757 60.448 61.300 -0.159 0.000 1.127 376 I CB 1.900 39.825 38.000 -0.126 0.000 1.304 376 I HN -0.020 nan 8.210 nan 0.000 0.446 377 I N 4.266 124.841 120.570 0.007 0.000 2.619 377 I HA 0.389 4.559 4.170 0.000 0.000 0.292 377 I C -0.671 175.490 176.117 0.072 0.000 1.100 377 I CA -0.726 60.617 61.300 0.072 0.000 1.043 377 I CB 2.346 40.444 38.000 0.163 0.000 1.239 377 I HN 0.475 nan 8.210 nan 0.000 0.420 378 K N 4.142 124.539 120.400 -0.005 0.000 2.450 378 K HA 0.751 5.071 4.320 0.000 0.000 0.257 378 K C -0.789 175.615 176.600 -0.327 0.000 0.953 378 K CA -0.310 55.887 56.287 -0.149 0.000 0.844 378 K CB 1.966 34.409 32.500 -0.096 0.000 1.103 378 K HN 0.894 nan 8.250 nan 0.000 0.429 379 G N 1.169 109.390 108.800 -0.966 0.000 2.816 379 G HA2 0.603 4.563 3.960 0.000 0.000 0.288 379 G HA3 0.603 4.563 3.960 0.000 0.000 0.288 379 G C -1.311 172.912 174.900 -1.128 0.000 1.334 379 G CA -0.512 43.878 45.100 -1.183 0.000 0.978 379 G HN 0.431 nan 8.290 nan 0.000 0.493 380 T N 0.453 114.652 114.554 -0.592 0.000 2.991 380 T HA 0.391 4.741 4.350 0.000 0.000 0.303 380 T C -0.967 173.721 174.700 -0.020 0.000 1.015 380 T CA -0.294 61.679 62.100 -0.211 0.000 1.007 380 T CB 1.058 69.890 68.868 -0.060 0.000 1.034 380 T HN 0.287 nan 8.240 nan 0.000 0.446 381 F N 1.927 121.961 119.950 0.140 0.000 2.543 381 F HA 0.306 4.833 4.527 0.000 0.000 0.375 381 F C 1.358 177.216 175.800 0.097 0.000 1.075 381 F CA -0.123 57.969 58.000 0.154 0.000 1.225 381 F CB 0.594 39.677 39.000 0.139 0.000 1.099 381 F HN 0.414 nan 8.300 nan 0.000 0.561 382 S N 2.966 118.810 115.700 0.240 0.000 2.567 382 S HA 0.577 5.047 4.470 0.000 0.000 0.262 382 S C -0.485 174.203 174.600 0.147 0.000 1.237 382 S CA -0.291 58.006 58.200 0.163 0.000 1.093 382 S CB -0.573 62.702 63.200 0.126 0.000 1.095 382 S HN 0.757 nan 8.310 nan 0.000 0.489 383 S N 0.000 115.780 115.700 0.134 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.259 58.200 0.098 0.000 1.107 383 S CB 0.000 63.262 63.200 0.104 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517