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 2hsd_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 D N 1.071 121.470 120.400 -0.001 0.000 2.688 3 D HA 0.319 4.959 4.640 -0.000 0.000 0.228 3 D C -0.542 175.754 176.300 -0.006 0.000 1.116 3 D CA 0.062 54.061 54.000 -0.002 0.000 1.023 3 D CB -0.309 40.491 40.800 -0.001 0.000 1.100 3 D HN 0.357 nan 8.370 nan 0.000 0.487 4 L N 0.121 121.340 121.223 -0.007 0.000 2.313 4 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 4 L C -0.191 176.670 176.870 -0.015 0.000 1.010 4 L CA -0.237 54.596 54.840 -0.011 0.000 0.814 4 L CB 1.716 43.768 42.059 -0.011 0.000 1.304 4 L HN -0.052 nan 8.230 nan 0.000 0.441 5 S N 0.357 116.044 115.700 -0.021 0.000 2.671 5 S HA 0.841 5.311 4.470 -0.000 0.000 0.299 5 S C -0.072 174.507 174.600 -0.035 0.000 1.116 5 S CA -0.025 58.157 58.200 -0.029 0.000 0.912 5 S CB 1.783 64.961 63.200 -0.036 0.000 1.130 5 S HN 0.896 nan 8.310 nan 0.000 0.501 6 G N 1.013 109.789 108.800 -0.041 0.000 5.580 6 G HA2 0.230 4.190 3.960 -0.000 0.000 0.197 6 G HA3 0.230 4.190 3.960 -0.000 0.000 0.197 6 G C -0.376 174.492 174.900 -0.053 0.000 0.741 6 G CA -0.581 44.492 45.100 -0.045 0.000 0.692 6 G HN 0.481 nan 8.290 nan 0.000 0.300 7 K N -0.686 119.675 120.400 -0.066 0.000 2.349 7 K HA 0.758 5.078 4.320 -0.000 0.000 0.243 7 K C -1.205 175.330 176.600 -0.108 0.000 1.058 7 K CA -0.690 55.558 56.287 -0.065 0.000 0.871 7 K CB 1.235 33.712 32.500 -0.038 0.000 1.337 7 K HN -0.098 nan 8.250 nan 0.000 0.469 8 T N 1.074 115.582 114.554 -0.075 0.000 2.788 8 T HA 0.295 4.645 4.350 -0.000 0.000 0.296 8 T C -0.601 174.090 174.700 -0.016 0.000 1.009 8 T CA -0.778 61.272 62.100 -0.084 0.000 0.949 8 T CB 0.723 69.603 68.868 0.020 0.000 0.946 8 T HN 0.477 nan 8.240 nan 0.000 0.453 9 V N 4.579 124.479 119.914 -0.023 0.000 2.448 9 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 9 V C -0.225 175.903 176.094 0.056 0.000 1.025 9 V CA -1.320 60.991 62.300 0.019 0.000 0.859 9 V CB 0.735 32.560 31.823 0.003 0.000 0.988 9 V HN 0.835 nan 8.190 nan 0.000 0.431 10 I N 6.286 126.907 120.570 0.086 0.000 2.352 10 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 10 I C -0.544 175.625 176.117 0.088 0.000 1.036 10 I CA 0.184 61.548 61.300 0.106 0.000 1.336 10 I CB 0.633 38.721 38.000 0.147 0.000 1.407 10 I HN 0.609 nan 8.210 nan 0.000 0.497 11 I N 6.620 127.228 120.570 0.064 0.000 2.355 11 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 11 I C 0.083 176.217 176.117 0.028 0.000 0.999 11 I CA -0.427 60.904 61.300 0.052 0.000 1.163 11 I CB 1.597 39.624 38.000 0.045 0.000 1.316 11 I HN 0.602 nan 8.210 nan 0.000 0.454 12 T N 4.452 119.027 114.554 0.035 0.000 2.806 12 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 12 T C 0.804 175.509 174.700 0.008 0.000 0.966 12 T CA 0.504 62.599 62.100 -0.010 0.000 1.060 12 T CB 1.173 70.063 68.868 0.037 0.000 0.927 12 T HN 1.027 nan 8.240 nan 0.000 0.485 13 G N 2.655 111.450 108.800 -0.009 0.000 2.149 13 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 13 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 13 G C 0.824 175.739 174.900 0.026 0.000 1.018 13 G CA 0.014 45.120 45.100 0.010 0.000 0.728 13 G HN 1.071 nan 8.290 nan 0.000 0.508 14 G N -0.508 108.319 108.800 0.045 0.000 3.181 14 G HA2 0.498 4.458 3.960 -0.000 0.000 0.219 14 G HA3 0.498 4.458 3.960 -0.000 0.000 0.219 14 G C 1.421 176.358 174.900 0.062 0.000 1.182 14 G CA 1.419 46.552 45.100 0.055 0.000 0.791 14 G HN 1.382 nan 8.290 nan 0.000 0.537 15 A N 0.489 123.342 122.820 0.055 0.000 2.067 15 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 15 A C 1.480 179.054 177.584 -0.017 0.000 1.156 15 A CA 0.952 52.993 52.037 0.007 0.000 0.683 15 A CB -0.007 18.985 19.000 -0.014 0.000 0.808 15 A HN 0.580 nan 8.150 nan 0.000 0.455 16 R N -5.001 115.494 120.500 -0.007 0.000 2.762 16 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 16 R C 0.753 177.044 176.300 -0.015 0.000 1.038 16 R CA -0.362 55.727 56.100 -0.018 0.000 0.906 16 R CB -0.301 29.982 30.300 -0.029 0.000 1.259 16 R HN 1.015 nan 8.270 nan 0.000 0.457 17 G N 0.531 109.316 108.800 -0.025 0.000 2.634 17 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.309 17 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.309 17 G C 0.504 175.395 174.900 -0.014 0.000 1.265 17 G CA 0.708 45.791 45.100 -0.029 0.000 0.998 17 G HN 0.465 nan 8.290 nan 0.000 0.551 18 L N 1.942 123.157 121.223 -0.012 0.000 2.012 18 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 18 L C 3.382 180.255 176.870 0.005 0.000 1.073 18 L CA 3.226 58.065 54.840 -0.003 0.000 0.748 18 L CB -1.194 40.864 42.059 -0.001 0.000 0.891 18 L HN 0.886 nan 8.230 nan 0.000 0.431 19 G N -1.330 107.475 108.800 0.008 0.000 2.469 19 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 19 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 19 G C 1.663 176.575 174.900 0.021 0.000 1.150 19 G CA 1.031 46.141 45.100 0.017 0.000 0.763 19 G HN 0.543 nan 8.290 nan 0.000 0.561 20 A N 0.582 123.412 122.820 0.016 0.000 1.897 20 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 20 A C 2.180 179.772 177.584 0.014 0.000 1.181 20 A CA 2.134 54.181 52.037 0.017 0.000 0.620 20 A CB -0.427 18.577 19.000 0.007 0.000 0.821 20 A HN 0.389 nan 8.150 nan 0.000 0.443 21 E N 0.604 120.809 120.200 0.009 0.000 2.058 21 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 21 E C 1.974 178.579 176.600 0.008 0.000 0.997 21 E CA 1.845 58.249 56.400 0.008 0.000 0.801 21 E CB -0.517 29.187 29.700 0.007 0.000 0.746 21 E HN 0.461 nan 8.360 nan 0.000 0.450 22 A N 0.648 123.474 122.820 0.009 0.000 1.933 22 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 22 A C 2.436 180.026 177.584 0.010 0.000 1.175 22 A CA 2.099 54.141 52.037 0.008 0.000 0.628 22 A CB -0.994 18.012 19.000 0.009 0.000 0.814 22 A HN 0.400 nan 8.150 nan 0.000 0.444 23 A N -0.272 122.557 122.820 0.016 0.000 1.877 23 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 23 A C 2.258 179.849 177.584 0.012 0.000 1.186 23 A CA 1.745 53.794 52.037 0.019 0.000 0.620 23 A CB -0.544 18.477 19.000 0.034 0.000 0.822 23 A HN 0.542 nan 8.150 nan 0.000 0.443 24 R N -0.509 119.999 120.500 0.012 0.000 2.083 24 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 24 R C 2.443 178.745 176.300 0.003 0.000 1.137 24 R CA 1.975 58.080 56.100 0.008 0.000 0.951 24 R CB -0.319 29.986 30.300 0.008 0.000 0.851 24 R HN 0.699 nan 8.270 nan 0.000 0.434 25 Q N -0.621 119.181 119.800 0.002 0.000 2.079 25 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 25 Q C 2.136 178.133 176.000 -0.005 0.000 0.974 25 Q CA 1.510 57.312 55.803 -0.001 0.000 0.840 25 Q CB -0.084 28.654 28.738 0.000 0.000 0.898 25 Q HN 0.433 nan 8.270 nan 0.000 0.430 26 A N 0.433 123.249 122.820 -0.006 0.000 1.930 26 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 26 A C 2.319 179.889 177.584 -0.023 0.000 1.175 26 A CA 1.061 53.089 52.037 -0.015 0.000 0.627 26 A CB -0.584 18.408 19.000 -0.014 0.000 0.815 26 A HN 0.198 nan 8.150 nan 0.000 0.443 27 V N -0.274 119.628 119.914 -0.020 0.000 2.515 27 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 27 V C 2.828 178.909 176.094 -0.021 0.000 1.058 27 V CA 1.733 64.018 62.300 -0.026 0.000 1.064 27 V CB -0.770 31.047 31.823 -0.011 0.000 0.675 27 V HN 0.591 nan 8.190 nan 0.000 0.461 28 A N -0.833 121.979 122.820 -0.013 0.000 2.235 28 A HA 0.312 4.632 4.320 -0.000 0.000 0.208 28 A C 1.969 179.545 177.584 -0.013 0.000 1.172 28 A CA 1.231 53.262 52.037 -0.010 0.000 0.786 28 A CB -0.259 18.738 19.000 -0.005 0.000 0.804 28 A HN 0.552 nan 8.150 nan 0.000 0.479 29 A N -2.507 120.303 122.820 -0.017 0.000 2.431 29 A HA 0.491 4.811 4.320 -0.000 0.000 0.239 29 A C 1.498 179.067 177.584 -0.026 0.000 1.230 29 A CA 1.009 53.035 52.037 -0.018 0.000 0.928 29 A CB -0.115 18.876 19.000 -0.016 0.000 1.006 29 A HN 1.624 nan 8.150 nan 0.000 0.520 30 G N -1.634 107.146 108.800 -0.034 0.000 2.211 30 G HA2 0.167 4.127 3.960 -0.000 0.000 0.201 30 G HA3 0.167 4.127 3.960 -0.000 0.000 0.201 30 G C 0.526 175.384 174.900 -0.070 0.000 0.997 30 G CA 0.107 45.180 45.100 -0.045 0.000 0.652 30 G HN 1.479 nan 8.290 nan 0.000 0.500 31 A N 0.399 123.174 122.820 -0.075 0.000 2.313 31 A HA 0.769 5.089 4.320 -0.000 0.000 0.261 31 A C 0.576 178.058 177.584 -0.170 0.000 1.090 31 A CA -0.092 51.878 52.037 -0.111 0.000 0.807 31 A CB 0.410 19.361 19.000 -0.082 0.000 1.055 31 A HN 0.377 nan 8.150 nan 0.000 0.492 32 R N 0.718 121.041 120.500 -0.295 0.000 2.343 32 R HA 0.493 4.833 4.340 -0.000 0.000 0.320 32 R C -1.298 174.770 176.300 -0.387 0.000 0.956 32 R CA -0.434 55.352 56.100 -0.523 0.000 0.836 32 R CB 1.455 31.088 30.300 -1.111 0.000 1.151 32 R HN 0.460 nan 8.270 nan 0.000 0.450 33 V N 3.057 122.871 119.914 -0.167 0.000 2.732 33 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 33 V C -0.027 176.165 176.094 0.163 0.000 1.053 33 V CA -0.818 61.482 62.300 0.001 0.000 0.957 33 V CB 2.349 34.184 31.823 0.021 0.000 1.018 33 V HN 0.401 nan 8.190 nan 0.000 0.452 34 V N 4.742 124.760 119.914 0.173 0.000 2.407 34 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 34 V C -0.276 175.877 176.094 0.097 0.000 1.018 34 V CA -0.413 62.008 62.300 0.202 0.000 0.842 34 V CB 1.449 33.416 31.823 0.241 0.000 0.996 34 V HN 0.602 nan 8.190 nan 0.000 0.426 35 L N 4.224 125.505 121.223 0.097 0.000 2.350 35 L HA 0.837 5.177 4.340 -0.000 0.000 0.275 35 L C 0.377 177.192 176.870 -0.091 0.000 1.099 35 L CA -0.096 54.805 54.840 0.101 0.000 0.808 35 L CB 1.363 43.595 42.059 0.289 0.000 1.149 35 L HN 0.743 nan 8.230 nan 0.000 0.442 36 A N 2.547 125.306 122.820 -0.102 0.000 2.408 36 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 36 A C -1.290 176.216 177.584 -0.129 0.000 1.040 36 A CA -0.452 51.403 52.037 -0.303 0.000 0.707 36 A CB 1.652 20.441 19.000 -0.353 0.000 1.235 36 A HN 0.702 nan 8.150 nan 0.000 0.418 37 D N 0.597 120.951 120.400 -0.077 0.000 2.692 37 D HA 0.319 4.959 4.640 -0.000 0.000 0.290 37 D C 0.695 176.979 176.300 -0.027 0.000 1.281 37 D CA 0.371 54.380 54.000 0.015 0.000 0.804 37 D CB 2.173 43.078 40.800 0.174 0.000 1.331 37 D HN 0.693 nan 8.370 nan 0.000 0.432 38 V N -0.702 119.205 119.914 -0.012 0.000 3.354 38 V HA 0.251 4.370 4.120 -0.000 0.000 0.258 38 V C 1.219 177.413 176.094 0.167 0.000 1.159 38 V CA 0.353 62.680 62.300 0.045 0.000 1.125 38 V CB -0.157 31.679 31.823 0.020 0.000 0.774 38 V HN 0.261 nan 8.190 nan 0.000 0.464 39 L N 2.610 123.897 121.223 0.106 0.000 2.511 39 L HA 0.255 4.595 4.340 -0.000 0.000 0.239 39 L C 1.334 178.196 176.870 -0.015 0.000 1.400 39 L CA 0.281 55.146 54.840 0.042 0.000 1.226 39 L CB -1.264 40.791 42.059 -0.006 0.000 1.475 39 L HN 0.252 nan 8.230 nan 0.000 0.428 40 D N 0.827 121.270 120.400 0.071 0.000 2.242 40 D HA -0.276 4.364 4.640 -0.000 0.000 0.193 40 D C 1.601 177.733 176.300 -0.281 0.000 1.005 40 D CA 1.925 55.904 54.000 -0.035 0.000 0.856 40 D CB 0.216 41.076 40.800 0.100 0.000 1.001 40 D HN 0.462 nan 8.370 nan 0.000 0.452 41 E N 1.054 121.167 120.200 -0.145 0.000 2.086 41 E HA -0.228 4.122 4.350 -0.000 0.000 0.205 41 E C 2.124 178.609 176.600 -0.192 0.000 1.027 41 E CA 1.594 57.910 56.400 -0.141 0.000 0.830 41 E CB -0.258 29.392 29.700 -0.083 0.000 0.751 41 E HN 0.487 nan 8.360 nan 0.000 0.456 42 E N -0.089 119.999 120.200 -0.186 0.000 2.028 42 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 42 E C 2.361 178.793 176.600 -0.281 0.000 0.988 42 E CA 0.892 57.188 56.400 -0.175 0.000 0.799 42 E CB -0.461 29.168 29.700 -0.119 0.000 0.755 42 E HN 0.389 nan 8.360 nan 0.000 0.447 43 G N 1.698 110.207 108.800 -0.486 0.000 2.599 43 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 43 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 43 G C 1.744 176.222 174.900 -0.703 0.000 1.193 43 G CA 1.469 46.088 45.100 -0.802 0.000 0.778 43 G HN 0.378 nan 8.290 nan 0.000 0.589 44 A N 0.823 123.175 122.820 -0.781 0.000 2.019 44 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 44 A C 2.777 180.279 177.584 -0.137 0.000 1.164 44 A CA 2.247 54.117 52.037 -0.278 0.000 0.644 44 A CB -0.620 18.281 19.000 -0.165 0.000 0.805 44 A HN 0.927 nan 8.150 nan 0.000 0.449 45 A N -1.042 121.679 122.820 -0.164 0.000 1.930 45 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 45 A C 2.271 179.818 177.584 -0.062 0.000 1.175 45 A CA 2.109 54.092 52.037 -0.091 0.000 0.627 45 A CB -1.006 17.939 19.000 -0.091 0.000 0.815 45 A HN 0.423 nan 8.150 nan 0.000 0.443 46 T N 0.247 114.755 114.554 -0.076 0.000 2.812 46 T HA 0.054 4.404 4.350 -0.000 0.000 0.264 46 T C 2.270 176.976 174.700 0.011 0.000 1.042 46 T CA 1.391 63.474 62.100 -0.028 0.000 1.140 46 T CB -0.428 68.428 68.868 -0.021 0.000 0.870 46 T HN 0.565 nan 8.240 nan 0.000 0.445 47 A N 1.984 124.822 122.820 0.030 0.000 1.858 47 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 47 A C 2.300 179.918 177.584 0.057 0.000 1.190 47 A CA 1.856 53.941 52.037 0.081 0.000 0.617 47 A CB -0.706 18.379 19.000 0.142 0.000 0.827 47 A HN 0.399 nan 8.150 nan 0.000 0.443 48 R N -0.556 119.964 120.500 0.033 0.000 2.117 48 R HA -0.224 4.116 4.340 -0.000 0.000 0.243 48 R C 1.888 178.200 176.300 0.021 0.000 1.143 48 R CA 2.048 58.164 56.100 0.026 0.000 0.968 48 R CB -0.187 30.117 30.300 0.007 0.000 0.863 48 R HN 0.537 nan 8.270 nan 0.000 0.444 49 E N 0.225 120.432 120.200 0.012 0.000 2.112 49 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 49 E C 1.897 178.507 176.600 0.017 0.000 0.979 49 E CA 0.641 57.047 56.400 0.010 0.000 0.814 49 E CB -0.065 29.636 29.700 0.002 0.000 0.762 49 E HN 0.282 nan 8.360 nan 0.000 0.460 50 L N -0.664 120.574 121.223 0.025 0.000 2.042 50 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 50 L C 1.299 178.187 176.870 0.030 0.000 1.076 50 L CA 1.229 56.086 54.840 0.028 0.000 0.749 50 L CB -0.367 41.716 42.059 0.040 0.000 0.893 50 L HN 0.354 nan 8.230 nan 0.000 0.432 51 G N -1.546 107.278 108.800 0.041 0.000 2.280 51 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.277 51 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.277 51 G C -0.468 174.470 174.900 0.063 0.000 1.288 51 G CA -0.039 45.086 45.100 0.042 0.000 1.075 51 G HN 0.016 nan 8.290 nan 0.000 0.480 52 D N 0.586 121.023 120.400 0.061 0.000 2.347 52 D HA 0.182 4.822 4.640 -0.000 0.000 0.213 52 D C 2.301 178.671 176.300 0.116 0.000 0.985 52 D CA 1.006 55.060 54.000 0.090 0.000 0.879 52 D CB 0.220 41.063 40.800 0.072 0.000 0.919 52 D HN 0.628 nan 8.370 nan 0.000 0.526 53 A N 0.559 123.415 122.820 0.060 0.000 2.238 53 A HA 0.390 4.710 4.320 -0.000 0.000 0.208 53 A C 1.023 178.629 177.584 0.035 0.000 1.177 53 A CA 0.267 52.299 52.037 -0.008 0.000 0.804 53 A CB 0.183 19.150 19.000 -0.055 0.000 0.823 53 A HN 0.164 nan 8.150 nan 0.000 0.482 54 A N 0.011 122.914 122.820 0.138 0.000 2.374 54 A HA 0.804 5.124 4.320 -0.000 0.000 0.317 54 A C -0.276 177.465 177.584 0.263 0.000 1.094 54 A CA -0.775 51.374 52.037 0.188 0.000 0.765 54 A CB 1.209 20.281 19.000 0.122 0.000 1.268 54 A HN 0.210 nan 8.150 nan 0.000 0.438 55 R N 0.024 120.706 120.500 0.304 0.000 2.795 55 R HA 0.434 4.774 4.340 -0.000 0.000 0.275 55 R C -1.941 174.494 176.300 0.225 0.000 0.981 55 R CA -0.513 55.752 56.100 0.275 0.000 0.917 55 R CB 1.856 32.377 30.300 0.369 0.000 1.202 55 R HN 0.789 nan 8.270 nan 0.000 0.469 56 Y N 1.013 121.339 120.300 0.044 0.000 2.429 56 Y HA 0.394 4.944 4.550 -0.000 0.000 0.342 56 Y C -0.972 174.869 175.900 -0.097 0.000 1.004 56 Y CA -0.491 57.603 58.100 -0.009 0.000 1.075 56 Y CB 1.751 40.205 38.460 -0.010 0.000 1.214 56 Y HN 0.281 nan 8.280 nan 0.000 0.455 57 Q N 4.021 123.132 119.800 -1.148 0.000 2.347 57 Q HA 0.168 4.508 4.340 -0.000 0.000 0.271 57 Q C -1.625 173.740 176.000 -1.058 0.000 1.064 57 Q CA -0.904 54.355 55.803 -0.907 0.000 0.800 57 Q CB 1.778 30.170 28.738 -0.577 0.000 1.304 57 Q HN 0.934 nan 8.270 nan 0.000 0.438 58 H N 2.087 120.766 119.070 -0.652 0.000 2.722 58 H HA 0.575 5.131 4.556 -0.000 0.000 0.328 58 H C -1.182 173.950 175.328 -0.326 0.000 1.067 58 H CA 0.076 55.905 56.048 -0.365 0.000 1.447 58 H CB 0.392 30.068 29.762 -0.144 0.000 1.469 58 H HN 0.459 nan 8.280 nan 0.000 0.544 59 L N 5.070 125.773 121.223 -0.867 0.000 2.580 59 L HA 0.217 4.557 4.340 -0.000 0.000 0.266 59 L C -1.394 175.084 176.870 -0.653 0.000 0.955 59 L CA -0.641 53.772 54.840 -0.712 0.000 0.886 59 L CB 1.679 43.332 42.059 -0.677 0.000 1.263 59 L HN 0.734 nan 8.230 nan 0.000 0.406 60 D N 3.077 123.178 120.400 -0.499 0.000 2.456 60 D HA 0.155 4.795 4.640 -0.000 0.000 0.219 60 D C 1.136 177.283 176.300 -0.254 0.000 1.126 60 D CA -0.185 53.643 54.000 -0.288 0.000 0.890 60 D CB 1.576 42.300 40.800 -0.127 0.000 1.025 60 D HN 0.314 nan 8.370 nan 0.000 0.511 61 V N 3.139 122.906 119.914 -0.245 0.000 2.592 61 V HA -0.303 3.817 4.120 -0.000 0.000 0.262 61 V C 2.237 178.466 176.094 0.226 0.000 1.108 61 V CA 2.542 64.799 62.300 -0.071 0.000 1.121 61 V CB -0.635 31.222 31.823 0.056 0.000 0.689 61 V HN 0.834 nan 8.190 nan 0.000 0.479 62 T N -3.449 111.175 114.554 0.118 0.000 3.060 62 T HA 0.253 4.603 4.350 -0.000 0.000 0.249 62 T C 0.493 175.290 174.700 0.161 0.000 1.079 62 T CA -0.030 62.166 62.100 0.160 0.000 1.013 62 T CB -0.193 68.734 68.868 0.099 0.000 0.975 62 T HN 0.339 nan 8.240 nan 0.000 0.518 63 I N 2.268 122.914 120.570 0.127 0.000 2.306 63 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 63 I C 1.463 177.706 176.117 0.209 0.000 1.036 63 I CA -0.621 60.750 61.300 0.118 0.000 1.221 63 I CB 1.531 39.559 38.000 0.046 0.000 1.385 63 I HN 0.177 nan 8.210 nan 0.000 0.472 64 E N 4.045 124.382 120.200 0.228 0.000 2.171 64 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 64 E C 1.265 177.990 176.600 0.208 0.000 0.997 64 E CA 1.820 58.367 56.400 0.245 0.000 0.810 64 E CB 0.390 30.176 29.700 0.143 0.000 0.738 64 E HN 0.627 nan 8.360 nan 0.000 0.467 65 E N 0.660 120.938 120.200 0.131 0.000 2.107 65 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 65 E C 1.623 178.267 176.600 0.073 0.000 0.982 65 E CA 1.310 57.764 56.400 0.090 0.000 0.809 65 E CB -0.158 29.577 29.700 0.059 0.000 0.756 65 E HN 0.315 nan 8.360 nan 0.000 0.459 66 D N -0.585 119.835 120.400 0.032 0.000 2.117 66 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 66 D C 1.542 177.797 176.300 -0.075 0.000 0.987 66 D CA 0.791 54.747 54.000 -0.074 0.000 0.829 66 D CB -0.352 40.333 40.800 -0.192 0.000 0.961 66 D HN 0.258 nan 8.370 nan 0.000 0.460 67 W N 1.334 122.615 121.300 -0.032 0.000 2.354 67 W HA -0.159 4.501 4.660 -0.000 0.000 0.315 67 W C 2.681 179.188 176.519 -0.021 0.000 1.206 67 W CA 0.831 58.157 57.345 -0.032 0.000 1.290 67 W CB -0.293 29.148 29.460 -0.031 0.000 1.152 67 W HN 0.018 nan 8.180 nan 0.000 0.489 68 Q N -0.254 119.709 119.800 0.272 0.000 2.152 68 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 68 Q C 2.223 178.290 176.000 0.110 0.000 0.985 68 Q CA 1.737 57.630 55.803 0.150 0.000 0.863 68 Q CB -0.441 28.359 28.738 0.103 0.000 0.904 68 Q HN 0.341 nan 8.270 nan 0.000 0.422 69 R N 0.176 120.727 120.500 0.085 0.000 2.073 69 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 69 R C 2.089 178.429 176.300 0.066 0.000 1.120 69 R CA 0.981 57.114 56.100 0.055 0.000 0.967 69 R CB 0.079 30.388 30.300 0.015 0.000 0.862 69 R HN 0.090 nan 8.270 nan 0.000 0.436 70 V N 0.419 120.355 119.914 0.037 0.000 2.453 70 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 70 V C 2.300 178.482 176.094 0.146 0.000 1.048 70 V CA 1.230 63.551 62.300 0.035 0.000 1.049 70 V CB 0.059 31.819 31.823 -0.106 0.000 0.672 70 V HN 0.168 nan 8.190 nan 0.000 0.457 71 V N 0.386 120.401 119.914 0.169 0.000 2.427 71 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 71 V C 2.675 178.839 176.094 0.118 0.000 1.051 71 V CA 1.853 64.251 62.300 0.164 0.000 1.048 71 V CB -0.982 30.938 31.823 0.161 0.000 0.666 71 V HN 0.546 nan 8.190 nan 0.000 0.456 72 A N -0.674 122.210 122.820 0.107 0.000 1.898 72 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 72 A C 2.167 179.794 177.584 0.072 0.000 1.181 72 A CA 1.916 53.998 52.037 0.075 0.000 0.620 72 A CB -0.804 18.237 19.000 0.069 0.000 0.819 72 A HN 0.638 nan 8.150 nan 0.000 0.442 73 Y N 0.851 121.140 120.300 -0.019 0.000 2.207 73 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 73 Y C 2.531 178.391 175.900 -0.068 0.000 1.156 73 Y CA 1.289 59.356 58.100 -0.054 0.000 1.182 73 Y CB -0.434 37.984 38.460 -0.069 0.000 0.979 73 Y HN 0.318 nan 8.280 nan 0.000 0.521 74 A N 0.882 123.704 122.820 0.005 0.000 1.858 74 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 74 A C 2.357 179.903 177.584 -0.063 0.000 1.190 74 A CA 1.686 53.708 52.037 -0.024 0.000 0.617 74 A CB -0.692 18.396 19.000 0.147 0.000 0.827 74 A HN 0.481 nan 8.150 nan 0.000 0.443 75 R N -0.595 119.894 120.500 -0.018 0.000 2.103 75 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 75 R C 2.116 178.375 176.300 -0.069 0.000 1.142 75 R CA 1.862 57.952 56.100 -0.016 0.000 0.960 75 R CB -0.321 29.978 30.300 -0.002 0.000 0.858 75 R HN 0.576 nan 8.270 nan 0.000 0.439 76 E N 0.383 120.503 120.200 -0.133 0.000 2.008 76 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 76 E C 1.751 178.193 176.600 -0.263 0.000 0.986 76 E CA 1.139 57.438 56.400 -0.167 0.000 0.807 76 E CB -0.195 29.407 29.700 -0.163 0.000 0.766 76 E HN 0.144 nan 8.360 nan 0.000 0.450 77 E N -1.229 118.663 120.200 -0.514 0.000 2.333 77 E HA -0.124 4.225 4.350 -0.000 0.000 0.198 77 E C 0.540 176.704 176.600 -0.727 0.000 1.007 77 E CA 0.953 56.899 56.400 -0.757 0.000 0.845 77 E CB 0.040 28.905 29.700 -1.391 0.000 0.766 77 E HN 0.194 nan 8.360 nan 0.000 0.507 78 F N -2.792 117.056 119.950 -0.170 0.000 2.876 78 F HA 0.389 4.916 4.527 -0.000 0.000 0.344 78 F C 1.620 177.381 175.800 -0.065 0.000 1.029 78 F CA 0.398 58.340 58.000 -0.097 0.000 1.154 78 F CB 1.158 40.113 39.000 -0.074 0.000 1.040 78 F HN 0.096 nan 8.300 nan 0.000 0.576 79 G N 0.416 109.268 108.800 0.086 0.000 2.254 79 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.225 79 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.225 79 G C 0.277 175.203 174.900 0.043 0.000 1.003 79 G CA 0.309 45.439 45.100 0.049 0.000 0.622 79 G HN 0.841 nan 8.290 nan 0.000 0.507 80 S N -2.065 113.675 115.700 0.068 0.000 2.636 80 S HA 0.695 5.165 4.470 -0.000 0.000 0.266 80 S C -1.460 173.177 174.600 0.062 0.000 1.147 80 S CA -0.102 58.126 58.200 0.047 0.000 0.815 80 S CB 2.299 65.517 63.200 0.030 0.000 1.119 80 S HN 1.357 nan 8.310 nan 0.000 0.470 81 V N 1.803 121.744 119.914 0.044 0.000 2.419 81 V HA 0.440 4.560 4.120 -0.000 0.000 0.287 81 V C -0.935 175.174 176.094 0.026 0.000 1.017 81 V CA -0.460 61.869 62.300 0.049 0.000 0.844 81 V CB 1.086 32.941 31.823 0.055 0.000 1.011 81 V HN 1.009 nan 8.190 nan 0.000 0.429 82 D N 2.661 123.072 120.400 0.019 0.000 2.423 82 D HA 0.359 4.998 4.640 -0.000 0.000 0.212 82 D C 0.914 177.217 176.300 0.004 0.000 1.060 82 D CA 0.630 54.633 54.000 0.006 0.000 0.872 82 D CB 0.973 41.771 40.800 -0.004 0.000 1.012 82 D HN 0.690 nan 8.370 nan 0.000 0.503 83 G N 0.327 109.135 108.800 0.013 0.000 2.706 83 G HA2 0.569 4.529 3.960 -0.000 0.000 0.297 83 G HA3 0.569 4.529 3.960 -0.000 0.000 0.297 83 G C -2.083 172.835 174.900 0.031 0.000 1.403 83 G CA -0.610 44.498 45.100 0.012 0.000 0.954 83 G HN 0.031 nan 8.290 nan 0.000 0.500 84 L N 1.629 122.868 121.223 0.027 0.000 2.410 84 L HA 0.786 5.126 4.340 -0.000 0.000 0.270 84 L C -1.112 175.783 176.870 0.041 0.000 0.983 84 L CA -0.765 54.107 54.840 0.053 0.000 0.822 84 L CB 2.371 44.452 42.059 0.036 0.000 1.285 84 L HN 0.353 nan 8.230 nan 0.000 0.409 85 V N 4.756 124.707 119.914 0.061 0.000 2.349 85 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 85 V C -0.314 175.822 176.094 0.070 0.000 1.014 85 V CA -0.687 61.639 62.300 0.043 0.000 0.826 85 V CB 1.196 33.038 31.823 0.031 0.000 1.009 85 V HN 0.708 nan 8.190 nan 0.000 0.431 86 N N 4.383 123.120 118.700 0.062 0.000 2.482 86 N HA 0.205 4.945 4.740 -0.000 0.000 0.242 86 N C 0.662 176.203 175.510 0.052 0.000 1.100 86 N CA 0.142 53.246 53.050 0.090 0.000 0.946 86 N CB 0.950 39.482 38.487 0.074 0.000 1.227 86 N HN 0.696 nan 8.380 nan 0.000 0.508 87 N N 1.446 120.179 118.700 0.056 0.000 2.564 87 N HA 0.043 4.783 4.740 -0.000 0.000 0.202 87 N C 0.098 175.635 175.510 0.044 0.000 1.052 87 N CA -0.038 53.034 53.050 0.036 0.000 0.872 87 N CB 0.416 38.919 38.487 0.027 0.000 1.303 87 N HN 0.411 nan 8.380 nan 0.000 0.440 88 A N 0.761 123.608 122.820 0.044 0.000 2.598 88 A HA 0.419 4.738 4.320 -0.000 0.000 0.239 88 A C 0.551 178.169 177.584 0.057 0.000 1.032 88 A CA 1.069 53.128 52.037 0.037 0.000 0.760 88 A CB -0.474 18.534 19.000 0.013 0.000 0.946 88 A HN 0.468 nan 8.150 nan 0.000 0.512 89 G N 0.650 109.486 108.800 0.060 0.000 2.466 89 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 89 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 89 G C -0.857 174.094 174.900 0.086 0.000 1.460 89 G CA -0.198 44.957 45.100 0.091 0.000 0.791 89 G HN 1.588 nan 8.290 nan 0.000 0.505 90 I N -1.720 118.913 120.570 0.104 0.000 2.646 90 I HA 0.861 5.031 4.170 -0.000 0.000 0.299 90 I C -0.062 176.084 176.117 0.048 0.000 1.036 90 I CA -0.881 60.447 61.300 0.047 0.000 1.074 90 I CB 2.182 40.195 38.000 0.021 0.000 1.258 90 I HN 0.503 nan 8.210 nan 0.000 0.430 91 S N 2.045 117.662 115.700 -0.138 0.000 2.758 91 S HA 0.741 5.211 4.470 -0.000 0.000 0.292 91 S C -0.352 174.097 174.600 -0.253 0.000 1.131 91 S CA -0.254 57.683 58.200 -0.438 0.000 0.997 91 S CB 1.532 64.347 63.200 -0.642 0.000 1.111 91 S HN 0.805 nan 8.310 nan 0.000 0.552 92 T N 0.664 115.031 114.554 -0.311 0.000 2.971 92 T HA 0.613 4.963 4.350 -0.000 0.000 0.304 92 T C -0.425 174.202 174.700 -0.123 0.000 1.038 92 T CA -0.607 61.419 62.100 -0.122 0.000 1.007 92 T CB 1.502 70.361 68.868 -0.014 0.000 1.055 92 T HN 0.708 nan 8.240 nan 0.000 0.451 93 G N 3.429 112.179 108.800 -0.084 0.000 4.332 93 G HA2 0.599 4.559 3.960 -0.000 0.000 0.321 93 G HA3 0.599 4.559 3.960 -0.000 0.000 0.321 93 G C -0.447 174.408 174.900 -0.075 0.000 1.439 93 G CA -0.710 44.339 45.100 -0.085 0.000 0.900 93 G HN 0.758 nan 8.290 nan 0.000 0.515 94 M N -1.145 118.402 119.600 -0.089 0.000 2.790 94 M HA 0.586 5.066 4.480 -0.000 0.000 0.272 94 M C -1.706 174.549 176.300 -0.076 0.000 1.168 94 M CA -0.976 54.286 55.300 -0.063 0.000 0.829 94 M CB 1.141 33.774 32.600 0.055 0.000 1.675 94 M HN -0.076 nan 8.290 nan 0.000 0.505 95 F N 1.188 121.171 119.950 0.054 0.000 2.450 95 F HA 0.283 4.810 4.527 -0.000 0.000 0.339 95 F C 1.615 177.456 175.800 0.068 0.000 1.146 95 F CA -0.210 57.824 58.000 0.057 0.000 1.267 95 F CB 0.552 39.578 39.000 0.044 0.000 1.178 95 F HN 0.693 nan 8.300 nan 0.000 0.585 96 L N 1.693 123.081 121.223 0.275 0.000 1.971 96 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 96 L C 2.520 179.484 176.870 0.156 0.000 1.072 96 L CA 2.032 56.987 54.840 0.193 0.000 0.758 96 L CB -0.506 41.643 42.059 0.150 0.000 0.889 96 L HN 0.832 nan 8.230 nan 0.000 0.433 97 E N -1.679 118.598 120.200 0.128 0.000 2.209 97 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 97 E C 1.730 178.381 176.600 0.086 0.000 0.993 97 E CA 1.807 58.252 56.400 0.076 0.000 0.819 97 E CB -0.600 29.122 29.700 0.037 0.000 0.745 97 E HN 0.490 nan 8.360 nan 0.000 0.477 98 T N 0.816 115.448 114.554 0.129 0.000 2.857 98 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 98 T C 0.706 175.475 174.700 0.115 0.000 1.048 98 T CA 0.909 63.083 62.100 0.123 0.000 1.139 98 T CB -0.139 68.836 68.868 0.178 0.000 0.874 98 T HN 0.299 nan 8.240 nan 0.000 0.455 99 E N 2.818 123.102 120.200 0.140 0.000 2.366 99 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 99 E C -0.080 176.603 176.600 0.138 0.000 1.015 99 E CA -0.500 55.987 56.400 0.145 0.000 0.906 99 E CB 0.471 30.286 29.700 0.191 0.000 0.979 99 E HN 0.366 nan 8.360 nan 0.000 0.443 100 S N 2.569 118.339 115.700 0.117 0.000 2.562 100 S HA -0.013 4.457 4.470 -0.000 0.000 0.281 100 S C 1.399 176.083 174.600 0.139 0.000 1.333 100 S CA -0.299 57.961 58.200 0.100 0.000 1.052 100 S CB 1.502 64.748 63.200 0.076 0.000 0.884 100 S HN 0.587 nan 8.310 nan 0.000 0.506 101 V N -0.085 119.888 119.914 0.098 0.000 2.594 101 V HA -0.097 4.023 4.120 -0.000 0.000 0.253 101 V C 2.005 178.185 176.094 0.144 0.000 1.069 101 V CA 1.841 64.202 62.300 0.102 0.000 1.082 101 V CB -1.257 30.574 31.823 0.013 0.000 0.680 101 V HN 0.810 nan 8.190 nan 0.000 0.469 102 E N 0.714 120.976 120.200 0.104 0.000 2.031 102 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 102 E C 2.451 179.118 176.600 0.111 0.000 0.994 102 E CA 1.607 58.062 56.400 0.092 0.000 0.800 102 E CB -0.439 29.299 29.700 0.063 0.000 0.752 102 E HN 0.570 nan 8.360 nan 0.000 0.447 103 R N -0.711 119.856 120.500 0.112 0.000 2.115 103 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 103 R C 2.141 178.504 176.300 0.105 0.000 1.111 103 R CA 0.804 56.959 56.100 0.091 0.000 0.976 103 R CB -0.289 30.056 30.300 0.075 0.000 0.870 103 R HN 0.202 nan 8.270 nan 0.000 0.445 104 F N 1.513 121.486 119.950 0.040 0.000 2.069 104 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 104 F C 2.294 178.120 175.800 0.042 0.000 1.113 104 F CA 1.676 59.702 58.000 0.044 0.000 1.214 104 F CB -0.123 38.899 39.000 0.037 0.000 0.978 104 F HN -0.111 nan 8.300 nan 0.000 0.474 105 R N 0.170 120.866 120.500 0.327 0.000 2.105 105 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 105 R C 2.415 178.773 176.300 0.098 0.000 1.135 105 R CA 1.449 57.676 56.100 0.212 0.000 0.967 105 R CB -0.483 29.912 30.300 0.158 0.000 0.861 105 R HN 0.262 nan 8.270 nan 0.000 0.442 106 K N 0.954 121.397 120.400 0.071 0.000 1.973 106 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 106 K C 2.042 178.652 176.600 0.017 0.000 1.047 106 K CA 1.569 57.882 56.287 0.043 0.000 0.937 106 K CB -0.249 32.274 32.500 0.039 0.000 0.721 106 K HN -0.001 nan 8.250 nan 0.000 0.440 107 V N 1.405 121.308 119.914 -0.019 0.000 2.324 107 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 107 V C 2.533 178.596 176.094 -0.052 0.000 1.060 107 V CA 1.760 64.035 62.300 -0.041 0.000 1.042 107 V CB -0.459 31.309 31.823 -0.091 0.000 0.650 107 V HN 0.126 nan 8.190 nan 0.000 0.450 108 V N -0.555 119.299 119.914 -0.100 0.000 2.594 108 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 108 V C 2.593 178.695 176.094 0.014 0.000 1.069 108 V CA 1.605 63.870 62.300 -0.058 0.000 1.082 108 V CB -0.559 31.246 31.823 -0.029 0.000 0.680 108 V HN 0.549 nan 8.190 nan 0.000 0.469 109 E N 0.037 120.256 120.200 0.033 0.000 2.077 109 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 109 E C 2.183 178.826 176.600 0.071 0.000 0.989 109 E CA 1.295 57.728 56.400 0.056 0.000 0.800 109 E CB -0.073 29.661 29.700 0.058 0.000 0.746 109 E HN 0.469 nan 8.360 nan 0.000 0.452 110 I N 1.218 121.824 120.570 0.060 0.000 2.188 110 I HA -0.172 3.998 4.170 -0.000 0.000 0.237 110 I C 1.789 177.952 176.117 0.076 0.000 1.073 110 I CA 0.920 62.263 61.300 0.072 0.000 1.359 110 I CB -1.667 36.366 38.000 0.055 0.000 1.083 110 I HN 0.002 nan 8.210 nan 0.000 0.412 111 N N 0.971 119.702 118.700 0.050 0.000 2.166 111 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 111 N C 1.624 177.148 175.510 0.024 0.000 1.019 111 N CA 1.157 54.224 53.050 0.029 0.000 0.856 111 N CB -0.200 38.282 38.487 -0.008 0.000 0.993 111 N HN 0.242 nan 8.380 nan 0.000 0.426 112 L N -0.381 120.862 121.223 0.033 0.000 2.546 112 L HA 0.210 4.550 4.340 -0.000 0.000 0.182 112 L C 1.692 178.610 176.870 0.081 0.000 1.167 112 L CA 1.439 56.304 54.840 0.042 0.000 0.845 112 L CB -1.088 40.985 42.059 0.023 0.000 1.134 112 L HN -0.033 nan 8.230 nan 0.000 0.500 113 T N 0.135 114.733 114.554 0.073 0.000 2.897 113 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 113 T C 1.594 176.409 174.700 0.192 0.000 1.084 113 T CA 1.155 63.317 62.100 0.104 0.000 1.123 113 T CB -0.718 68.189 68.868 0.065 0.000 0.865 113 T HN 0.569 nan 8.240 nan 0.000 0.496 114 G N 1.370 110.275 108.800 0.176 0.000 2.394 114 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 114 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 114 G C 1.818 176.856 174.900 0.230 0.000 1.176 114 G CA 0.940 46.192 45.100 0.253 0.000 0.786 114 G HN 0.538 nan 8.290 nan 0.000 0.533 115 V N -0.934 119.070 119.914 0.150 0.000 2.515 115 V HA -0.011 4.109 4.120 -0.000 0.000 0.250 115 V C 2.318 178.387 176.094 -0.041 0.000 1.058 115 V CA 1.921 64.259 62.300 0.063 0.000 1.064 115 V CB -0.611 31.241 31.823 0.047 0.000 0.675 115 V HN 0.255 nan 8.190 nan 0.000 0.461 116 F N 1.681 121.568 119.950 -0.104 0.000 2.146 116 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 116 F C 1.977 177.632 175.800 -0.242 0.000 1.096 116 F CA 2.357 60.275 58.000 -0.137 0.000 1.275 116 F CB -0.198 38.758 39.000 -0.073 0.000 1.008 116 F HN 0.205 nan 8.300 nan 0.000 0.480 117 I N 0.360 120.808 120.570 -0.203 0.000 2.286 117 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 117 I C 2.777 178.215 176.117 -1.130 0.000 1.115 117 I CA 1.249 62.259 61.300 -0.484 0.000 1.392 117 I CB -1.659 36.255 38.000 -0.143 0.000 1.065 117 I HN 0.295 nan 8.210 nan 0.000 0.418 118 G N 1.125 109.049 108.800 -1.460 0.000 2.421 118 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 118 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 118 G C 1.715 176.024 174.900 -0.984 0.000 1.171 118 G CA 0.712 44.553 45.100 -2.099 0.000 0.775 118 G HN 0.203 nan 8.290 nan 0.000 0.543 119 M N 0.781 119.995 119.600 -0.644 0.000 2.091 119 M HA -0.046 4.434 4.480 -0.000 0.000 0.259 119 M C 2.670 178.697 176.300 -0.455 0.000 1.076 119 M CA 2.235 57.269 55.300 -0.442 0.000 1.111 119 M CB -0.358 32.043 32.600 -0.332 0.000 1.291 119 M HN 0.336 nan 8.290 nan 0.000 0.417 120 K N -0.586 119.449 120.400 -0.609 0.000 2.173 120 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 120 K C 1.518 177.904 176.600 -0.357 0.000 1.046 120 K CA 2.136 58.120 56.287 -0.505 0.000 0.929 120 K CB -0.623 31.461 32.500 -0.693 0.000 0.720 120 K HN 0.270 nan 8.250 nan 0.000 0.453 121 T N 0.502 114.808 114.554 -0.413 0.000 2.812 121 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 121 T C 1.834 176.431 174.700 -0.172 0.000 1.042 121 T CA 1.112 63.052 62.100 -0.268 0.000 1.140 121 T CB -0.039 68.654 68.868 -0.291 0.000 0.870 121 T HN 0.152 nan 8.240 nan 0.000 0.445 122 V N 1.377 121.164 119.914 -0.211 0.000 2.719 122 V HA 0.021 4.141 4.120 -0.000 0.000 0.252 122 V C 2.159 178.197 176.094 -0.093 0.000 1.065 122 V CA 0.730 62.965 62.300 -0.109 0.000 1.086 122 V CB -0.546 31.216 31.823 -0.102 0.000 0.700 122 V HN 0.477 nan 8.190 nan 0.000 0.467 123 I N 0.888 121.380 120.570 -0.131 0.000 2.113 123 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 123 I C -0.069 176.008 176.117 -0.067 0.000 1.064 123 I CA 2.100 63.339 61.300 -0.102 0.000 1.320 123 I CB -1.870 36.055 38.000 -0.125 0.000 1.028 123 I HN 0.387 nan 8.210 nan 0.000 0.406 124 P HA -0.137 nan 4.420 nan 0.000 0.216 124 P C 1.546 178.830 177.300 -0.026 0.000 1.153 124 P CA 1.810 64.886 63.100 -0.041 0.000 0.848 124 P CB -0.041 31.636 31.700 -0.039 0.000 0.787 125 A N -0.887 121.920 122.820 -0.022 0.000 1.908 125 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 125 A C 2.184 179.764 177.584 -0.006 0.000 1.181 125 A CA 1.993 54.027 52.037 -0.006 0.000 0.627 125 A CB -1.460 17.545 19.000 0.008 0.000 0.818 125 A HN 0.124 nan 8.150 nan 0.000 0.445 126 M N -1.035 118.556 119.600 -0.015 0.000 2.200 126 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 126 M C 2.090 178.382 176.300 -0.014 0.000 1.066 126 M CA 1.390 56.682 55.300 -0.014 0.000 1.127 126 M CB -0.276 32.312 32.600 -0.022 0.000 1.379 126 M HN 0.308 nan 8.290 nan 0.000 0.420 127 K N 0.288 120.677 120.400 -0.019 0.000 2.103 127 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 127 K C 1.468 178.062 176.600 -0.010 0.000 1.048 127 K CA 1.618 57.895 56.287 -0.016 0.000 0.930 127 K CB -0.268 32.221 32.500 -0.020 0.000 0.716 127 K HN 0.228 nan 8.250 nan 0.000 0.444 128 D N 0.167 120.562 120.400 -0.009 0.000 2.178 128 D HA -0.110 4.529 4.640 -0.000 0.000 0.201 128 D C 1.131 177.430 176.300 -0.002 0.000 0.980 128 D CA 1.032 55.029 54.000 -0.005 0.000 0.842 128 D CB 0.136 40.934 40.800 -0.003 0.000 0.948 128 D HN 0.241 nan 8.370 nan 0.000 0.472 129 A N -1.080 121.739 122.820 -0.002 0.000 2.423 129 A HA 0.527 4.847 4.320 -0.000 0.000 0.246 129 A C 1.423 179.006 177.584 -0.001 0.000 1.278 129 A CA 0.507 52.544 52.037 0.000 0.000 0.903 129 A CB -0.312 18.689 19.000 0.003 0.000 0.997 129 A HN 0.266 nan 8.150 nan 0.000 0.510 130 G N -1.212 107.586 108.800 -0.002 0.000 2.246 130 G HA2 0.292 4.251 3.960 -0.000 0.000 0.273 130 G HA3 0.292 4.251 3.960 -0.000 0.000 0.273 130 G C 1.013 175.912 174.900 -0.001 0.000 1.055 130 G CA 0.555 45.654 45.100 -0.002 0.000 0.851 130 G HN 2.433 nan 8.290 nan 0.000 0.500 131 G N -2.603 106.195 108.800 -0.003 0.000 2.392 131 G HA2 0.651 4.611 3.960 -0.000 0.000 0.677 131 G HA3 0.651 4.611 3.960 -0.000 0.000 0.677 131 G C 0.310 175.207 174.900 -0.005 0.000 1.334 131 G CA 0.794 45.892 45.100 -0.003 0.000 0.961 131 G HN 2.496 nan 8.290 nan 0.000 0.616 132 G N -1.596 107.200 108.800 -0.007 0.000 2.441 132 G HA2 0.757 4.716 3.960 -0.000 0.000 0.294 132 G HA3 0.757 4.716 3.960 -0.000 0.000 0.294 132 G C -1.142 173.751 174.900 -0.010 0.000 1.393 132 G CA 0.819 45.914 45.100 -0.008 0.000 0.796 132 G HN 1.843 nan 8.290 nan 0.000 0.494 133 S N -0.561 115.132 115.700 -0.010 0.000 2.647 133 S HA 0.677 5.147 4.470 -0.000 0.000 0.300 133 S C -0.622 173.969 174.600 -0.016 0.000 1.129 133 S CA -0.622 57.570 58.200 -0.013 0.000 1.029 133 S CB 0.499 63.694 63.200 -0.008 0.000 1.007 133 S HN 0.510 nan 8.310 nan 0.000 0.484 134 I N 4.823 125.378 120.570 -0.025 0.000 2.354 134 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 134 I C -0.752 175.347 176.117 -0.030 0.000 1.007 134 I CA -0.830 60.453 61.300 -0.029 0.000 1.167 134 I CB 1.750 39.721 38.000 -0.048 0.000 1.320 134 I HN 0.254 nan 8.210 nan 0.000 0.458 135 V N 6.061 125.961 119.914 -0.022 0.000 2.311 135 V HA 0.256 4.376 4.120 -0.000 0.000 0.275 135 V C 0.040 176.112 176.094 -0.038 0.000 1.022 135 V CA -0.693 61.588 62.300 -0.031 0.000 0.830 135 V CB 0.883 32.692 31.823 -0.023 0.000 1.012 135 V HN 0.605 nan 8.190 nan 0.000 0.452 136 N N 5.226 123.889 118.700 -0.061 0.000 2.439 136 N HA 0.294 5.034 4.740 -0.000 0.000 0.243 136 N C -0.211 175.224 175.510 -0.125 0.000 1.088 136 N CA -0.444 52.562 53.050 -0.074 0.000 0.940 136 N CB 1.284 39.726 38.487 -0.075 0.000 1.180 136 N HN 0.432 nan 8.380 nan 0.000 0.505 137 I N 1.507 122.022 120.570 -0.093 0.000 2.460 137 I HA -0.017 4.153 4.170 -0.000 0.000 0.297 137 I C 1.453 177.479 176.117 -0.152 0.000 1.139 137 I CA 0.475 61.706 61.300 -0.114 0.000 1.340 137 I CB -0.960 37.013 38.000 -0.046 0.000 1.444 137 I HN 0.302 nan 8.210 nan 0.000 0.557 138 S N 4.702 120.227 115.700 -0.292 0.000 2.414 138 S HA 0.577 5.047 4.470 -0.000 0.000 0.267 138 S C 0.287 174.788 174.600 -0.164 0.000 1.165 138 S CA -0.211 57.815 58.200 -0.289 0.000 1.028 138 S CB 1.329 64.241 63.200 -0.480 0.000 1.154 138 S HN 0.697 nan 8.310 nan 0.000 0.472 139 S N -1.842 113.819 115.700 -0.066 0.000 2.685 139 S HA 0.664 5.134 4.470 -0.000 0.000 0.282 139 S C 0.439 175.124 174.600 0.143 0.000 1.159 139 S CA 0.037 58.278 58.200 0.069 0.000 0.833 139 S CB 0.801 64.051 63.200 0.082 0.000 1.151 139 S HN 0.975 nan 8.310 nan 0.000 0.485 140 A N 0.882 123.809 122.820 0.180 0.000 2.119 140 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 140 A C 1.989 179.551 177.584 -0.036 0.000 1.153 140 A CA 1.564 53.659 52.037 0.096 0.000 0.692 140 A CB -1.126 18.029 19.000 0.258 0.000 0.799 140 A HN 1.239 nan 8.150 nan 0.000 0.458 141 A N -0.734 122.112 122.820 0.043 0.000 2.168 141 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 141 A C 1.943 179.519 177.584 -0.014 0.000 1.152 141 A CA 1.253 53.325 52.037 0.058 0.000 0.716 141 A CB -0.608 18.509 19.000 0.195 0.000 0.794 141 A HN 0.675 nan 8.150 nan 0.000 0.465 142 G N -1.477 107.188 108.800 -0.224 0.000 3.088 142 G HA2 0.338 4.298 3.960 -0.000 0.000 0.217 142 G HA3 0.338 4.298 3.960 -0.000 0.000 0.217 142 G C 0.969 175.181 174.900 -1.147 0.000 1.159 142 G CA 0.115 44.814 45.100 -0.669 0.000 0.760 142 G HN 0.387 nan 8.290 nan 0.000 0.550 143 L N -0.455 120.355 121.223 -0.687 0.000 2.701 143 L HA 0.493 4.833 4.340 -0.000 0.000 0.238 143 L C 0.678 177.381 176.870 -0.278 0.000 1.106 143 L CA 0.206 54.655 54.840 -0.651 0.000 0.898 143 L CB 0.185 41.947 42.059 -0.494 0.000 1.188 143 L HN 0.349 nan 8.230 nan 0.000 0.508 144 M N -2.959 116.648 119.600 0.011 0.000 2.833 144 M HA 0.535 5.014 4.480 -0.000 0.000 0.270 144 M C -0.501 175.991 176.300 0.321 0.000 1.209 144 M CA -0.671 54.762 55.300 0.221 0.000 0.826 144 M CB 1.297 33.882 32.600 -0.026 0.000 1.657 144 M HN -0.154 nan 8.290 nan 0.000 0.492 145 G N 1.992 110.907 108.800 0.192 0.000 2.372 145 G HA2 0.524 4.484 3.960 -0.000 0.000 0.286 145 G HA3 0.524 4.484 3.960 -0.000 0.000 0.286 145 G C -1.004 173.913 174.900 0.028 0.000 1.153 145 G CA -0.470 44.691 45.100 0.102 0.000 0.985 145 G HN 0.620 nan 8.290 nan 0.000 0.429 146 L N 2.782 124.027 121.223 0.037 0.000 2.280 146 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 146 L C 1.045 177.915 176.870 0.001 0.000 1.023 146 L CA -0.843 53.977 54.840 -0.033 0.000 0.819 146 L CB 1.458 43.489 42.059 -0.046 0.000 1.212 146 L HN 0.648 nan 8.230 nan 0.000 0.420 147 A N 4.061 126.870 122.820 -0.018 0.000 2.547 147 A HA 0.206 4.526 4.320 -0.000 0.000 0.233 147 A C 1.156 178.686 177.584 -0.091 0.000 1.067 147 A CA 0.137 52.152 52.037 -0.038 0.000 0.763 147 A CB -0.025 18.956 19.000 -0.031 0.000 1.007 147 A HN 0.966 nan 8.150 nan 0.000 0.506 148 L N -0.385 120.718 121.223 -0.199 0.000 4.884 148 L HA -0.292 4.048 4.340 -0.000 0.000 0.430 148 L C 1.601 178.420 176.870 -0.086 0.000 1.087 148 L CA 1.220 55.906 54.840 -0.256 0.000 1.033 148 L CB -2.689 39.175 42.059 -0.326 0.000 2.030 148 L HN 1.015 nan 8.230 nan 0.000 0.762 149 T N -5.255 109.307 114.554 0.012 0.000 3.044 149 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 149 T C 1.243 176.016 174.700 0.121 0.000 1.081 149 T CA 0.755 62.918 62.100 0.105 0.000 1.040 149 T CB 1.153 70.164 68.868 0.239 0.000 0.962 149 T HN 0.393 nan 8.240 nan 0.000 0.506 150 S N 2.208 117.967 115.700 0.098 0.000 4.148 150 S HA -0.374 4.095 4.470 -0.000 0.000 0.538 150 S C 1.993 176.653 174.600 0.099 0.000 1.133 150 S CA 3.492 61.777 58.200 0.141 0.000 3.548 150 S CB -1.613 61.680 63.200 0.155 0.000 2.157 150 S HN 1.108 nan 8.310 nan 0.000 0.471 151 S N -0.017 115.629 115.700 -0.090 0.000 2.387 151 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 151 S C 1.660 176.122 174.600 -0.229 0.000 1.035 151 S CA 2.092 59.925 58.200 -0.610 0.000 1.014 151 S CB -0.883 61.766 63.200 -0.919 0.000 0.836 151 S HN 0.741 nan 8.310 nan 0.000 0.466 152 Y N 2.936 123.143 120.300 -0.155 0.000 2.224 152 Y HA 0.107 4.657 4.550 -0.000 0.000 0.289 152 Y C 2.477 178.390 175.900 0.022 0.000 1.146 152 Y CA 0.889 58.952 58.100 -0.062 0.000 1.182 152 Y CB -0.943 37.499 38.460 -0.031 0.000 0.983 152 Y HN 0.313 nan 8.280 nan 0.000 0.524 153 G N -0.524 108.356 108.800 0.133 0.000 2.394 153 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 153 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 153 G C 1.862 176.890 174.900 0.213 0.000 1.176 153 G CA 0.823 46.032 45.100 0.180 0.000 0.786 153 G HN 0.548 nan 8.290 nan 0.000 0.533 154 A N 1.459 124.350 122.820 0.118 0.000 1.883 154 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 154 A C 2.759 180.408 177.584 0.109 0.000 1.186 154 A CA 2.956 55.070 52.037 0.129 0.000 0.624 154 A CB -0.881 18.240 19.000 0.203 0.000 0.822 154 A HN 0.769 nan 8.150 nan 0.000 0.444 155 S N -0.892 114.803 115.700 -0.008 0.000 2.428 155 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 155 S C 1.690 176.252 174.600 -0.064 0.000 1.014 155 S CA 1.163 59.340 58.200 -0.040 0.000 0.957 155 S CB -0.122 63.021 63.200 -0.094 0.000 0.784 155 S HN 0.412 nan 8.310 nan 0.000 0.499 156 K N 0.453 120.773 120.400 -0.133 0.000 2.228 156 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 156 K C 1.360 177.911 176.600 -0.082 0.000 1.051 156 K CA 0.548 56.724 56.287 -0.186 0.000 0.960 156 K CB -0.499 31.786 32.500 -0.359 0.000 0.743 156 K HN 0.572 nan 8.250 nan 0.000 0.458 157 W N 1.086 122.347 121.300 -0.065 0.000 2.418 157 W HA -0.013 4.647 4.660 -0.000 0.000 0.292 157 W C 2.275 178.787 176.519 -0.012 0.000 1.213 157 W CA 1.516 58.848 57.345 -0.022 0.000 1.283 157 W CB -0.703 28.745 29.460 -0.019 0.000 1.119 157 W HN 0.195 nan 8.180 nan 0.000 0.542 158 G N -0.130 108.785 108.800 0.191 0.000 2.421 158 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 158 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 158 G C 1.459 176.394 174.900 0.059 0.000 1.171 158 G CA 1.556 46.722 45.100 0.110 0.000 0.775 158 G HN 0.103 nan 8.290 nan 0.000 0.543 159 V N 0.884 120.810 119.914 0.019 0.000 2.392 159 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 159 V C 2.764 178.850 176.094 -0.013 0.000 1.059 159 V CA 2.201 64.496 62.300 -0.009 0.000 1.051 159 V CB -0.488 31.302 31.823 -0.054 0.000 0.658 159 V HN 0.462 nan 8.190 nan 0.000 0.455 160 R N 0.502 120.995 120.500 -0.011 0.000 2.075 160 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 160 R C 2.288 178.598 176.300 0.016 0.000 1.126 160 R CA 1.819 57.918 56.100 -0.002 0.000 0.963 160 R CB -0.696 29.576 30.300 -0.048 0.000 0.858 160 R HN 0.488 nan 8.270 nan 0.000 0.435 161 G N 0.742 109.569 108.800 0.045 0.000 2.408 161 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 161 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 161 G C 1.253 176.177 174.900 0.039 0.000 1.156 161 G CA 0.348 45.479 45.100 0.053 0.000 0.793 161 G HN 0.262 nan 8.290 nan 0.000 0.535 162 L N 1.445 122.693 121.223 0.041 0.000 2.012 162 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 162 L C 2.966 179.853 176.870 0.027 0.000 1.073 162 L CA 2.171 57.039 54.840 0.047 0.000 0.748 162 L CB -0.723 41.373 42.059 0.061 0.000 0.891 162 L HN 0.181 nan 8.230 nan 0.000 0.431 163 S N -0.589 115.116 115.700 0.008 0.000 2.356 163 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 163 S C 1.885 176.481 174.600 -0.007 0.000 1.032 163 S CA 1.526 59.720 58.200 -0.010 0.000 1.005 163 S CB -0.261 62.925 63.200 -0.024 0.000 0.867 163 S HN 0.438 nan 8.310 nan 0.000 0.449 164 K N 0.929 121.329 120.400 -0.000 0.000 2.009 164 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 164 K C 2.200 178.799 176.600 -0.001 0.000 1.049 164 K CA 1.650 57.936 56.287 -0.003 0.000 0.929 164 K CB -0.575 31.928 32.500 0.004 0.000 0.714 164 K HN 0.407 nan 8.250 nan 0.000 0.440 165 L N -1.407 119.822 121.223 0.011 0.000 2.217 165 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 165 L C 2.179 179.054 176.870 0.008 0.000 1.107 165 L CA 1.531 56.379 54.840 0.012 0.000 0.783 165 L CB -0.553 41.520 42.059 0.023 0.000 0.919 165 L HN -0.047 nan 8.230 nan 0.000 0.442 166 A N 0.462 123.286 122.820 0.006 0.000 1.929 166 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 166 A C 2.541 180.114 177.584 -0.018 0.000 1.176 166 A CA 1.359 53.393 52.037 -0.006 0.000 0.628 166 A CB -0.975 18.016 19.000 -0.014 0.000 0.816 166 A HN 0.576 nan 8.150 nan 0.000 0.444 167 A N -0.019 122.789 122.820 -0.020 0.000 1.933 167 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 167 A C 2.329 179.896 177.584 -0.029 0.000 1.175 167 A CA 2.094 54.113 52.037 -0.029 0.000 0.628 167 A CB -1.071 17.908 19.000 -0.035 0.000 0.814 167 A HN 1.212 nan 8.150 nan 0.000 0.444 168 V N -1.941 117.960 119.914 -0.021 0.000 2.591 168 V HA -0.099 4.021 4.120 -0.000 0.000 0.249 168 V C 1.762 177.849 176.094 -0.013 0.000 1.053 168 V CA 2.171 64.460 62.300 -0.018 0.000 1.068 168 V CB -0.605 31.210 31.823 -0.013 0.000 0.689 168 V HN 0.593 nan 8.190 nan 0.000 0.462 169 E N 0.795 120.989 120.200 -0.010 0.000 2.072 169 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 169 E C 2.037 178.629 176.600 -0.014 0.000 0.982 169 E CA 1.598 57.993 56.400 -0.009 0.000 0.803 169 E CB -0.163 29.533 29.700 -0.006 0.000 0.755 169 E HN 0.625 nan 8.360 nan 0.000 0.453 170 L N -0.064 121.148 121.223 -0.019 0.000 2.567 170 L HA 0.187 4.527 4.340 -0.000 0.000 0.225 170 L C 2.308 179.168 176.870 -0.016 0.000 1.119 170 L CA 0.140 54.967 54.840 -0.022 0.000 0.871 170 L CB -0.200 41.840 42.059 -0.031 0.000 1.036 170 L HN 0.140 nan 8.230 nan 0.000 0.459 171 G N 1.329 110.120 108.800 -0.016 0.000 2.529 171 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 171 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 171 G C 1.678 176.580 174.900 0.004 0.000 1.177 171 G CA 1.812 46.906 45.100 -0.010 0.000 0.773 171 G HN 0.448 nan 8.290 nan 0.000 0.573 172 T N -1.266 113.291 114.554 0.005 0.000 2.946 172 T HA -0.065 4.285 4.350 -0.000 0.000 0.271 172 T C 1.445 176.149 174.700 0.006 0.000 1.104 172 T CA 1.792 63.897 62.100 0.010 0.000 1.114 172 T CB -0.252 68.620 68.868 0.007 0.000 0.867 172 T HN 0.369 nan 8.240 nan 0.000 0.513 173 D N 0.728 121.128 120.400 -0.000 0.000 2.328 173 D HA 0.310 4.950 4.640 -0.000 0.000 0.221 173 D C 0.757 177.056 176.300 -0.001 0.000 1.072 173 D CA -0.305 53.693 54.000 -0.004 0.000 0.850 173 D CB -0.037 40.756 40.800 -0.011 0.000 0.922 173 D HN 0.239 nan 8.370 nan 0.000 0.516 174 R N -0.207 120.296 120.500 0.005 0.000 3.878 174 R HA -0.153 4.187 4.340 -0.000 0.000 0.330 174 R C -0.670 175.631 176.300 0.001 0.000 1.186 174 R CA 0.327 56.433 56.100 0.010 0.000 0.885 174 R CB -1.885 28.422 30.300 0.012 0.000 1.377 174 R HN 0.335 nan 8.270 nan 0.000 0.523 175 I N 1.741 122.306 120.570 -0.009 0.000 2.291 175 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 175 I C 0.704 176.808 176.117 -0.021 0.000 1.050 175 I CA -0.291 60.999 61.300 -0.018 0.000 1.245 175 I CB 0.933 38.916 38.000 -0.028 0.000 1.405 175 I HN 0.021 nan 8.210 nan 0.000 0.478 176 R N 4.813 125.302 120.500 -0.018 0.000 2.410 176 R HA 0.627 4.967 4.340 -0.000 0.000 0.288 176 R C -0.988 175.294 176.300 -0.030 0.000 1.051 176 R CA -0.459 55.627 56.100 -0.023 0.000 1.021 176 R CB 1.639 31.931 30.300 -0.014 0.000 1.032 176 R HN 0.346 nan 8.270 nan 0.000 0.481 177 V N 2.857 122.750 119.914 -0.035 0.000 2.612 177 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 177 V C -0.788 175.284 176.094 -0.037 0.000 1.059 177 V CA -0.932 61.346 62.300 -0.037 0.000 0.886 177 V CB 1.882 33.682 31.823 -0.039 0.000 1.007 177 V HN 0.883 nan 8.190 nan 0.000 0.426 178 N N 1.349 120.027 118.700 -0.038 0.000 2.647 178 N HA 0.797 5.537 4.740 -0.000 0.000 0.266 178 N C -1.096 174.381 175.510 -0.055 0.000 1.373 178 N CA -0.777 52.252 53.050 -0.036 0.000 0.807 178 N CB 2.386 40.856 38.487 -0.029 0.000 1.513 178 N HN 0.775 nan 8.380 nan 0.000 0.505 179 S N -0.456 115.205 115.700 -0.064 0.000 2.526 179 S HA 0.739 5.209 4.470 -0.000 0.000 0.293 179 S C -1.003 173.462 174.600 -0.225 0.000 1.092 179 S CA -0.663 57.435 58.200 -0.170 0.000 0.980 179 S CB 1.317 64.391 63.200 -0.209 0.000 1.048 179 S HN 0.237 nan 8.310 nan 0.000 0.483 180 V N 3.418 123.146 119.914 -0.311 0.000 2.513 180 V HA 0.487 4.606 4.120 -0.000 0.000 0.299 180 V C -0.566 175.280 176.094 -0.413 0.000 1.035 180 V CA -0.642 61.528 62.300 -0.216 0.000 0.889 180 V CB 1.444 33.208 31.823 -0.098 0.000 0.988 180 V HN 0.970 nan 8.190 nan 0.000 0.440 181 H N 3.688 122.740 119.070 -0.030 0.000 2.736 181 H HA 0.335 4.891 4.556 -0.000 0.000 0.271 181 H C -2.711 172.630 175.328 0.023 0.000 1.184 181 H CA -1.836 54.197 56.048 -0.025 0.000 1.378 181 H CB 1.645 31.371 29.762 -0.060 0.000 1.428 181 H HN 0.421 nan 8.280 nan 0.000 0.500 182 P HA 0.108 nan 4.420 nan 0.000 0.279 182 P C 0.763 178.167 177.300 0.174 0.000 1.239 182 P CA -0.066 63.097 63.100 0.105 0.000 0.789 182 P CB 1.453 33.188 31.700 0.058 0.000 0.933 183 G N 2.454 111.349 108.800 0.158 0.000 2.714 183 G HA2 0.349 4.309 3.960 -0.000 0.000 0.197 183 G HA3 0.349 4.309 3.960 -0.000 0.000 0.197 183 G C -0.251 174.597 174.900 -0.087 0.000 1.449 183 G CA -0.483 44.755 45.100 0.230 0.000 1.065 183 G HN 0.308 nan 8.290 nan 0.000 0.575 184 M N 1.553 120.836 119.600 -0.529 0.000 2.307 184 M HA 0.248 4.728 4.480 -0.000 0.000 0.346 184 M C -0.149 175.929 176.300 -0.370 0.000 1.552 184 M CA 0.412 55.340 55.300 -0.620 0.000 1.116 184 M CB -0.160 31.715 32.600 -1.207 0.000 1.889 184 M HN 0.189 nan 8.290 nan 0.000 0.460 185 T N 3.497 117.911 114.554 -0.233 0.000 2.885 185 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 185 T C -0.869 173.756 174.700 -0.125 0.000 1.019 185 T CA -0.438 61.583 62.100 -0.132 0.000 1.010 185 T CB 1.312 70.134 68.868 -0.076 0.000 1.022 185 T HN 0.421 nan 8.240 nan 0.000 0.466 186 Y N 2.448 122.668 120.300 -0.134 0.000 2.359 186 Y HA 0.500 5.050 4.550 -0.000 0.000 0.334 186 Y C 0.384 176.236 175.900 -0.079 0.000 1.058 186 Y CA 0.159 58.193 58.100 -0.110 0.000 1.244 186 Y CB 0.617 39.024 38.460 -0.089 0.000 1.187 186 Y HN 0.645 nan 8.280 nan 0.000 0.510 187 T N 6.383 120.389 114.554 -0.914 0.000 2.889 187 T HA 0.336 4.686 4.350 -0.000 0.000 0.315 187 T C -2.452 171.811 174.700 -0.727 0.000 1.291 187 T CA -1.996 59.741 62.100 -0.605 0.000 1.028 187 T CB 1.885 70.582 68.868 -0.285 0.000 1.235 187 T HN 0.342 nan 8.240 nan 0.000 0.491 188 P HA -0.105 nan 4.420 nan 0.000 0.218 188 P C 1.580 178.748 177.300 -0.220 0.000 1.146 188 P CA 1.295 64.237 63.100 -0.264 0.000 0.813 188 P CB -0.075 31.555 31.700 -0.118 0.000 0.778 189 M N -0.840 118.631 119.600 -0.214 0.000 2.123 189 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 189 M C 1.692 177.884 176.300 -0.179 0.000 1.069 189 M CA 2.642 57.846 55.300 -0.160 0.000 1.133 189 M CB -2.373 30.148 32.600 -0.132 0.000 1.356 189 M HN -0.176 nan 8.290 nan 0.000 0.415 190 T N -1.367 113.039 114.554 -0.247 0.000 2.915 190 T HA 0.203 4.553 4.350 -0.000 0.000 0.269 190 T C 2.023 176.607 174.700 -0.192 0.000 1.071 190 T CA 1.134 63.102 62.100 -0.219 0.000 1.132 190 T CB -1.153 67.563 68.868 -0.254 0.000 0.878 190 T HN 0.522 nan 8.240 nan 0.000 0.479 191 A N 1.715 124.371 122.820 -0.274 0.000 1.978 191 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 191 A C 2.291 179.849 177.584 -0.043 0.000 1.170 191 A CA 1.602 53.572 52.037 -0.112 0.000 0.636 191 A CB -0.668 18.266 19.000 -0.111 0.000 0.810 191 A HN 0.419 nan 8.150 nan 0.000 0.448 192 E N -0.416 119.740 120.200 -0.073 0.000 2.347 192 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 192 E C 1.669 178.250 176.600 -0.032 0.000 1.008 192 E CA 1.285 57.659 56.400 -0.043 0.000 0.852 192 E CB -0.389 29.279 29.700 -0.053 0.000 0.783 192 E HN 0.593 nan 8.360 nan 0.000 0.505 193 T N -1.613 112.915 114.554 -0.043 0.000 3.081 193 T HA 0.203 4.553 4.350 -0.000 0.000 0.255 193 T C 1.256 175.957 174.700 0.001 0.000 1.113 193 T CA 0.630 62.715 62.100 -0.026 0.000 1.082 193 T CB 0.278 69.120 68.868 -0.043 0.000 0.939 193 T HN 0.292 nan 8.240 nan 0.000 0.506 194 G N 1.495 110.301 108.800 0.009 0.000 2.141 194 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.231 194 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.231 194 G C 0.050 174.981 174.900 0.053 0.000 0.984 194 G CA -0.642 44.478 45.100 0.034 0.000 0.660 194 G HN 0.452 nan 8.290 nan 0.000 0.525 195 I N 1.441 122.035 120.570 0.040 0.000 2.517 195 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 195 I C 1.119 177.309 176.117 0.123 0.000 1.106 195 I CA 0.297 61.628 61.300 0.051 0.000 1.402 195 I CB 0.433 38.403 38.000 -0.050 0.000 1.399 195 I HN 0.147 nan 8.210 nan 0.000 0.535 196 R N 5.995 126.562 120.500 0.111 0.000 2.312 196 R HA 0.272 4.612 4.340 -0.000 0.000 0.311 196 R C -0.098 176.228 176.300 0.042 0.000 1.004 196 R CA -0.673 55.477 56.100 0.083 0.000 0.902 196 R CB 1.416 31.746 30.300 0.050 0.000 1.073 196 R HN 0.578 nan 8.270 nan 0.000 0.457 197 Q N 1.296 121.049 119.800 -0.078 0.000 2.261 197 Q HA 0.613 4.953 4.340 -0.000 0.000 0.252 197 Q C -0.151 175.773 176.000 -0.127 0.000 0.915 197 Q CA -0.782 54.920 55.803 -0.168 0.000 0.915 197 Q CB 1.734 30.144 28.738 -0.546 0.000 1.204 197 Q HN 0.750 nan 8.270 nan 0.000 0.421 198 G N 1.356 110.112 108.800 -0.074 0.000 2.326 198 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.478 198 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.478 198 G C -1.389 173.500 174.900 -0.018 0.000 1.551 198 G CA -1.088 43.980 45.100 -0.053 0.000 0.946 198 G HN 0.631 nan 8.290 nan 0.000 0.671 199 E N 0.171 120.360 120.200 -0.018 0.000 2.493 199 E HA 0.362 4.712 4.350 -0.000 0.000 0.255 199 E C 1.382 177.981 176.600 -0.001 0.000 0.999 199 E CA 1.659 58.056 56.400 -0.006 0.000 0.934 199 E CB 0.743 30.438 29.700 -0.008 0.000 0.940 199 E HN 1.972 nan 8.360 nan 0.000 0.473 200 G N 4.244 113.048 108.800 0.007 0.000 2.232 200 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 200 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 200 G C 0.828 175.735 174.900 0.011 0.000 0.996 200 G CA -0.030 45.072 45.100 0.004 0.000 0.626 200 G HN 0.511 nan 8.290 nan 0.000 0.509 201 N N -0.393 118.324 118.700 0.027 0.000 2.521 201 N HA 0.170 4.910 4.740 -0.000 0.000 0.188 201 N C 0.142 175.729 175.510 0.127 0.000 1.146 201 N CA 0.777 53.859 53.050 0.054 0.000 0.893 201 N CB -0.031 38.481 38.487 0.042 0.000 0.975 201 N HN 0.590 nan 8.380 nan 0.000 0.451 202 Y N 0.382 120.654 120.300 -0.046 0.000 2.634 202 Y HA 0.252 4.802 4.550 -0.000 0.000 0.300 202 Y C -1.945 173.920 175.900 -0.059 0.000 0.977 202 Y CA -1.905 56.154 58.100 -0.069 0.000 1.134 202 Y CB 0.901 39.289 38.460 -0.120 0.000 1.161 202 Y HN -0.076 nan 8.280 nan 0.000 0.623 203 P HA -0.234 nan 4.420 nan 0.000 0.218 203 P C 0.323 177.512 177.300 -0.184 0.000 1.147 203 P CA 1.559 64.567 63.100 -0.154 0.000 0.827 203 P CB 0.432 32.064 31.700 -0.113 0.000 0.778 204 N N -0.845 117.621 118.700 -0.391 0.000 2.413 204 N HA 0.035 4.775 4.740 -0.000 0.000 0.207 204 N C 0.034 175.506 175.510 -0.062 0.000 1.206 204 N CA 0.500 53.400 53.050 -0.251 0.000 0.832 204 N CB -0.227 38.093 38.487 -0.280 0.000 1.037 204 N HN 0.132 nan 8.380 nan 0.000 0.467 205 T N -0.890 113.642 114.554 -0.037 0.000 2.921 205 T HA 0.295 4.645 4.350 -0.000 0.000 0.297 205 T C -2.047 172.697 174.700 0.074 0.000 1.013 205 T CA -2.067 60.093 62.100 0.101 0.000 0.990 205 T CB 1.485 70.384 68.868 0.051 0.000 1.023 205 T HN -0.234 nan 8.240 nan 0.000 0.447 206 P HA -0.121 nan 4.420 nan 0.000 0.220 206 P C 1.346 178.673 177.300 0.046 0.000 1.155 206 P CA 1.598 64.737 63.100 0.064 0.000 0.880 206 P CB 0.056 31.799 31.700 0.072 0.000 0.790 207 M N -2.406 117.223 119.600 0.048 0.000 2.682 207 M HA 0.100 4.580 4.480 -0.000 0.000 0.235 207 M C 1.314 177.632 176.300 0.029 0.000 1.114 207 M CA 0.908 56.228 55.300 0.033 0.000 1.053 207 M CB -0.771 31.846 32.600 0.029 0.000 1.599 207 M HN 0.084 nan 8.290 nan 0.000 0.520 208 G N 2.241 111.059 108.800 0.030 0.000 2.205 208 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.269 208 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.269 208 G C 0.187 175.117 174.900 0.050 0.000 0.977 208 G CA 1.214 46.327 45.100 0.021 0.000 0.652 208 G HN 0.596 nan 8.290 nan 0.000 0.539 209 R N -1.666 118.871 120.500 0.061 0.000 2.808 209 R HA 0.807 5.147 4.340 -0.000 0.000 0.272 209 R C -0.476 175.837 176.300 0.022 0.000 0.995 209 R CA -0.821 55.317 56.100 0.062 0.000 0.917 209 R CB 1.883 32.193 30.300 0.017 0.000 1.217 209 R HN 0.390 nan 8.270 nan 0.000 0.471 210 V N 0.922 120.813 119.914 -0.037 0.000 3.003 210 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 210 V C 0.517 176.555 176.094 -0.094 0.000 1.078 210 V CA 0.446 62.634 62.300 -0.187 0.000 1.083 210 V CB 1.419 33.111 31.823 -0.219 0.000 1.039 210 V HN 0.907 nan 8.190 nan 0.000 0.481 214 P HA -0.081 nan 4.420 nan 0.000 0.217 214 P C 1.185 178.491 177.300 0.011 0.000 1.150 214 P CA 1.731 64.839 63.100 0.013 0.000 0.832 214 P CB 0.226 31.935 31.700 0.015 0.000 0.787 215 G N -0.224 108.584 108.800 0.013 0.000 2.443 215 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 215 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 215 G C 1.406 176.310 174.900 0.007 0.000 1.131 215 G CA 0.454 45.560 45.100 0.009 0.000 0.775 215 G HN 0.288 nan 8.290 nan 0.000 0.547 216 E N -0.284 119.920 120.200 0.007 0.000 2.072 216 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 216 E C 2.335 178.939 176.600 0.007 0.000 0.985 216 E CA 0.534 56.938 56.400 0.006 0.000 0.801 216 E CB -0.044 29.659 29.700 0.005 0.000 0.750 216 E HN 0.392 nan 8.360 nan 0.000 0.452 217 I N 1.129 121.703 120.570 0.007 0.000 2.353 217 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 217 I C 2.290 178.410 176.117 0.004 0.000 1.119 217 I CA 0.905 62.209 61.300 0.007 0.000 1.417 217 I CB -0.479 37.525 38.000 0.006 0.000 1.078 217 I HN 0.007 nan 8.210 nan 0.000 0.421 218 A N 0.453 123.275 122.820 0.004 0.000 1.978 218 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 218 A C 2.489 180.075 177.584 0.002 0.000 1.170 218 A CA 1.760 53.798 52.037 0.003 0.000 0.636 218 A CB -1.454 17.548 19.000 0.004 0.000 0.810 218 A HN 0.443 nan 8.150 nan 0.000 0.448 219 G N -0.461 108.341 108.800 0.003 0.000 2.421 219 G HA2 0.008 3.968 3.960 -0.000 0.000 0.216 219 G HA3 0.008 3.968 3.960 -0.000 0.000 0.216 219 G C 1.732 176.634 174.900 0.003 0.000 1.171 219 G CA 1.300 46.402 45.100 0.003 0.000 0.775 219 G HN 0.797 nan 8.290 nan 0.000 0.543 220 A N 0.004 122.826 122.820 0.005 0.000 1.969 220 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 220 A C 2.569 180.153 177.584 -0.000 0.000 1.169 220 A CA 1.634 53.674 52.037 0.005 0.000 0.635 220 A CB -0.446 18.560 19.000 0.009 0.000 0.810 220 A HN 0.249 nan 8.150 nan 0.000 0.445 221 V N -0.597 119.315 119.914 -0.003 0.000 2.343 221 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 221 V C 2.538 178.630 176.094 -0.004 0.000 1.051 221 V CA 1.974 64.270 62.300 -0.006 0.000 1.036 221 V CB -0.664 31.156 31.823 -0.005 0.000 0.654 221 V HN 0.369 nan 8.190 nan 0.000 0.451 222 V N 0.085 119.997 119.914 -0.002 0.000 2.407 222 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 222 V C 2.536 178.628 176.094 -0.002 0.000 1.055 222 V CA 2.051 64.349 62.300 -0.003 0.000 1.049 222 V CB -0.640 31.181 31.823 -0.003 0.000 0.662 222 V HN 0.542 nan 8.190 nan 0.000 0.455 223 K N 0.334 120.734 120.400 0.000 0.000 2.032 223 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 223 K C 1.959 178.561 176.600 0.003 0.000 1.048 223 K CA 1.777 58.066 56.287 0.003 0.000 0.927 223 K CB -0.299 32.204 32.500 0.005 0.000 0.712 223 K HN 0.445 nan 8.250 nan 0.000 0.441 224 L N 1.025 122.248 121.223 0.000 0.000 2.465 224 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 224 L C 2.099 178.967 176.870 -0.003 0.000 1.145 224 L CA -0.096 54.742 54.840 -0.002 0.000 0.834 224 L CB -0.122 41.932 42.059 -0.008 0.000 0.944 224 L HN 0.122 nan 8.230 nan 0.000 0.451 225 L N -0.892 120.329 121.223 -0.003 0.000 2.202 225 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 225 L C 1.800 178.668 176.870 -0.004 0.000 1.083 225 L CA 0.785 55.622 54.840 -0.005 0.000 0.790 225 L CB -0.530 41.525 42.059 -0.006 0.000 0.942 225 L HN 0.267 nan 8.230 nan 0.000 0.452 226 S N -0.857 114.841 115.700 -0.003 0.000 2.580 226 S HA -0.040 4.430 4.470 -0.000 0.000 0.266 226 S C 0.809 175.412 174.600 0.004 0.000 1.354 226 S CA -0.243 57.956 58.200 -0.002 0.000 1.008 226 S CB 0.441 63.640 63.200 -0.001 0.000 0.898 226 S HN 0.270 nan 8.310 nan 0.000 0.555 227 D N 0.802 121.204 120.400 0.004 0.000 2.349 227 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 227 D C 1.104 177.413 176.300 0.015 0.000 1.029 227 D CA 0.469 54.475 54.000 0.010 0.000 0.879 227 D CB -0.252 40.552 40.800 0.006 0.000 0.906 227 D HN 0.656 nan 8.370 nan 0.000 0.528 228 T N -0.228 114.334 114.554 0.013 0.000 3.035 228 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 228 T C 1.445 176.160 174.700 0.026 0.000 1.109 228 T CA 0.651 62.761 62.100 0.016 0.000 1.119 228 T CB 0.088 68.962 68.868 0.011 0.000 0.900 228 T HN 0.127 nan 8.240 nan 0.000 0.503 229 S N 0.940 116.657 115.700 0.028 0.000 2.457 229 S HA 0.206 4.676 4.470 -0.000 0.000 0.237 229 S C 1.293 175.924 174.600 0.052 0.000 1.213 229 S CA -0.504 57.719 58.200 0.038 0.000 1.218 229 S CB -0.019 63.194 63.200 0.022 0.000 0.922 229 S HN 0.297 nan 8.310 nan 0.000 0.488 230 S N -0.003 115.737 115.700 0.068 0.000 2.603 230 S HA 0.038 4.508 4.470 -0.000 0.000 0.229 230 S C 0.413 175.117 174.600 0.175 0.000 0.972 230 S CA 0.094 58.346 58.200 0.087 0.000 0.935 230 S CB -0.637 62.600 63.200 0.062 0.000 0.769 230 S HN 0.741 nan 8.310 nan 0.000 0.536 231 Y N 0.788 121.085 120.300 -0.004 0.000 2.768 231 Y HA 0.458 5.008 4.550 -0.000 0.000 0.249 231 Y C -0.588 175.310 175.900 -0.003 0.000 1.146 231 Y CA -1.101 56.997 58.100 -0.004 0.000 1.171 231 Y CB 0.586 39.045 38.460 -0.003 0.000 1.249 231 Y HN 0.060 nan 8.280 nan 0.000 0.567 232 V N 2.317 122.224 119.914 -0.012 0.000 2.350 232 V HA 0.583 4.703 4.120 -0.000 0.000 0.276 232 V C -0.408 175.640 176.094 -0.077 0.000 1.028 232 V CA 0.062 62.324 62.300 -0.062 0.000 0.860 232 V CB 0.964 32.778 31.823 -0.014 0.000 0.990 232 V HN 0.367 nan 8.190 nan 0.000 0.453 233 T N 1.267 115.753 114.554 -0.113 0.000 3.097 233 T HA 0.590 4.940 4.350 -0.000 0.000 0.332 233 T C 0.506 175.157 174.700 -0.082 0.000 1.269 233 T CA -0.058 61.989 62.100 -0.087 0.000 1.076 233 T CB 1.551 70.362 68.868 -0.094 0.000 1.209 233 T HN 1.328 nan 8.240 nan 0.000 0.474 234 G N 0.693 109.460 108.800 -0.054 0.000 2.198 234 G HA2 0.166 4.126 3.960 -0.000 0.000 0.257 234 G HA3 0.166 4.126 3.960 -0.000 0.000 0.257 234 G C 0.136 175.015 174.900 -0.036 0.000 1.042 234 G CA 0.118 45.193 45.100 -0.042 0.000 0.791 234 G HN 1.382 nan 8.290 nan 0.000 0.502 235 A N -0.303 122.499 122.820 -0.030 0.000 2.330 235 A HA 0.884 5.204 4.320 -0.000 0.000 0.329 235 A C 0.136 177.729 177.584 0.015 0.000 1.135 235 A CA -0.044 51.983 52.037 -0.018 0.000 0.817 235 A CB 0.966 19.951 19.000 -0.025 0.000 1.269 235 A HN 0.969 nan 8.150 nan 0.000 0.469 236 E N 0.921 121.141 120.200 0.033 0.000 2.224 236 E HA 0.547 4.897 4.350 -0.000 0.000 0.265 236 E C -1.867 174.795 176.600 0.103 0.000 0.878 236 E CA -0.766 55.706 56.400 0.120 0.000 0.759 236 E CB 1.738 31.480 29.700 0.070 0.000 1.164 236 E HN 0.341 nan 8.360 nan 0.000 0.414 237 L N 2.598 123.924 121.223 0.171 0.000 2.319 237 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 237 L C -1.007 175.957 176.870 0.157 0.000 1.005 237 L CA -0.644 54.260 54.840 0.107 0.000 0.828 237 L CB 1.271 43.361 42.059 0.053 0.000 1.227 237 L HN 0.757 nan 8.230 nan 0.000 0.415 238 A N 5.117 127.994 122.820 0.095 0.000 2.276 238 A HA 0.654 4.974 4.320 -0.000 0.000 0.300 238 A C -0.648 176.984 177.584 0.081 0.000 1.235 238 A CA -0.424 51.671 52.037 0.097 0.000 0.867 238 A CB 0.564 19.580 19.000 0.026 0.000 1.137 238 A HN 0.539 nan 8.150 nan 0.000 0.527 239 V N 4.222 124.192 119.914 0.093 0.000 2.266 239 V HA 0.286 4.406 4.120 -0.000 0.000 0.266 239 V C -0.589 175.553 176.094 0.081 0.000 1.036 239 V CA -0.132 62.208 62.300 0.067 0.000 0.828 239 V CB 0.407 32.257 31.823 0.046 0.000 1.081 239 V HN 1.002 nan 8.190 nan 0.000 0.449 240 D N 1.361 121.820 120.400 0.098 0.000 2.602 240 D HA 0.166 4.805 4.640 -0.000 0.000 0.265 240 D C 1.218 177.583 176.300 0.108 0.000 1.454 240 D CA 0.236 54.313 54.000 0.127 0.000 0.795 240 D CB 0.295 41.255 40.800 0.267 0.000 1.140 240 D HN 0.578 nan 8.370 nan 0.000 0.486 241 G N 0.586 109.428 108.800 0.071 0.000 2.283 241 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.280 241 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.280 241 G C 1.263 176.221 174.900 0.096 0.000 1.029 241 G CA 0.727 45.864 45.100 0.062 0.000 0.840 241 G HN 1.471 nan 8.290 nan 0.000 0.505 242 G N -2.405 106.465 108.800 0.117 0.000 2.148 242 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 242 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 242 G C 1.161 176.181 174.900 0.200 0.000 0.981 242 G CA 0.888 46.063 45.100 0.124 0.000 0.670 242 G HN 1.221 nan 8.290 nan 0.000 0.528 243 W N 1.664 122.977 121.300 0.022 0.000 2.321 243 W HA -0.142 4.518 4.660 -0.000 0.000 0.306 243 W C 2.614 179.131 176.519 -0.004 0.000 1.217 243 W CA 3.276 60.636 57.345 0.024 0.000 1.257 243 W CB -0.734 28.758 29.460 0.053 0.000 1.145 243 W HN 0.637 nan 8.180 nan 0.000 0.509 244 T N -4.623 109.990 114.554 0.098 0.000 3.107 244 T HA 0.019 4.369 4.350 -0.000 0.000 0.249 244 T C 1.629 176.305 174.700 -0.041 0.000 1.096 244 T CA 1.167 63.227 62.100 -0.067 0.000 1.012 244 T CB -0.274 68.541 68.868 -0.089 0.000 0.977 244 T HN 0.052 nan 8.240 nan 0.000 0.527 245 T N 0.796 115.355 114.554 0.008 0.000 2.812 245 T HA 0.446 4.796 4.350 -0.000 0.000 0.264 245 T C 0.847 175.546 174.700 -0.001 0.000 1.042 245 T CA 1.242 63.344 62.100 0.004 0.000 1.140 245 T CB -0.614 68.269 68.868 0.025 0.000 0.870 245 T HN 0.790 nan 8.240 nan 0.000 0.445 246 G N 0.881 109.682 108.800 0.001 0.000 2.368 246 G HA2 0.491 4.451 3.960 -0.000 0.000 0.293 246 G HA3 0.491 4.451 3.960 -0.000 0.000 0.293 246 G C -3.215 171.677 174.900 -0.014 0.000 1.467 246 G CA -0.928 44.170 45.100 -0.003 0.000 0.804 246 G HN 0.088 nan 8.290 nan 0.000 0.535 247 P HA 0.320 nan 4.420 nan 0.000 0.274 247 P C 0.236 177.540 177.300 0.007 0.000 1.231 247 P CA 0.076 63.123 63.100 -0.089 0.000 0.790 247 P CB 0.975 32.636 31.700 -0.066 0.000 0.951 248 T N 1.168 115.715 114.554 -0.011 0.000 2.940 248 T HA 0.033 4.383 4.350 -0.000 0.000 0.309 248 T C 1.795 176.559 174.700 0.107 0.000 1.056 248 T CA -0.297 61.833 62.100 0.050 0.000 1.137 248 T CB 0.130 69.019 68.868 0.035 0.000 0.976 248 T HN 0.136 nan 8.240 nan 0.000 0.547 249 V N 5.021 124.983 119.914 0.081 0.000 2.278 249 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 249 V C 2.546 178.696 176.094 0.094 0.000 1.062 249 V CA 2.252 64.600 62.300 0.079 0.000 1.038 249 V CB -0.706 31.148 31.823 0.052 0.000 0.646 249 V HN 0.881 nan 8.190 nan 0.000 0.447 250 K N -0.761 119.693 120.400 0.090 0.000 2.074 250 K HA -0.273 4.046 4.320 -0.000 0.000 0.209 250 K C 2.241 178.916 176.600 0.124 0.000 1.048 250 K CA 2.224 58.562 56.287 0.085 0.000 0.926 250 K CB -0.376 32.167 32.500 0.071 0.000 0.713 250 K HN 0.587 nan 8.250 nan 0.000 0.444 251 Y N 0.655 120.963 120.300 0.015 0.000 2.293 251 Y HA -0.133 4.416 4.550 -0.000 0.000 0.291 251 Y C 1.653 177.563 175.900 0.017 0.000 1.137 251 Y CA 1.003 59.114 58.100 0.017 0.000 1.202 251 Y CB 0.115 38.590 38.460 0.025 0.000 0.990 251 Y HN -0.149 nan 8.280 nan 0.000 0.537 252 V N 0.122 120.163 119.914 0.211 0.000 2.759 252 V HA -0.293 3.827 4.120 -0.000 0.000 0.256 252 V C 1.701 177.804 176.094 0.015 0.000 1.080 252 V CA 2.017 64.384 62.300 0.112 0.000 1.101 252 V CB -0.563 31.326 31.823 0.110 0.000 0.698 252 V HN 0.448 nan 8.190 nan 0.000 0.477 253 M N -0.508 119.097 119.600 0.009 0.000 2.508 253 M HA 0.429 4.909 4.480 -0.000 0.000 0.238 253 M C 1.078 177.346 176.300 -0.053 0.000 1.210 253 M CA 1.550 56.841 55.300 -0.015 0.000 1.231 253 M CB 0.198 32.800 32.600 0.004 0.000 1.201 253 M HN 0.282 nan 8.290 nan 0.000 0.491 254 G N 0.725 109.497 108.800 -0.046 0.000 2.287 254 G HA2 0.340 4.300 3.960 -0.000 0.000 0.303 254 G HA3 0.340 4.300 3.960 -0.000 0.000 0.303 254 G C -1.594 173.292 174.900 -0.023 0.000 2.212 254 G CA -0.652 44.409 45.100 -0.065 0.000 0.928 254 G HN 0.199 nan 8.290 nan 0.000 0.440 255 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 255 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 255 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 255 Q CB 0.000 28.826 28.738 0.146 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481