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 1fhv_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSAXMRSAQV YRWQIPMDAG VVLRDRRLKT RDGLYVCLRE GXREGWGEIS DATA SEQUENCE PLPGFSQETW EEAQSVLLAW VNNWLAGDCE LPQMPSVAFG VSCALAELTD DATA SEQUENCE TLPQAANYRA APLCNGDPDD LILKLADMPG EKVAKVKVGL YEAVRDGMVV DATA SEQUENCE NLLLEAIPDL HLRLDANRAW TPLKGQQFAK YVNPDYRDRI AFLEEPCKTR DATA SEQUENCE DDSRAFARET GIAIAWDESL REPDFAFVAE EGVRAVVIKP TLTGSLEKVR DATA SEQUENCE EQVQAAHALG LTAVISSSIE SSLGLTQLAR IAAWLTPDTI PGLDTLDLMQ DATA SEQUENCE AQQVRRWPGS TLPVVEVDAL ERLL 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.901 174.900 0.002 0.000 0.946 -3 G CA 0.000 45.103 45.100 0.004 0.000 0.502 -2 S N 0.849 116.551 115.700 0.004 0.000 2.549 -2 S HA 0.636 5.106 4.470 0.000 0.000 0.286 -2 S C 0.743 175.342 174.600 -0.003 0.000 1.314 -2 S CA 0.732 58.932 58.200 -0.001 0.000 1.062 -2 S CB 0.709 63.911 63.200 0.004 0.000 0.865 -2 S HN 1.166 nan 8.310 nan 0.000 0.498 2 R N 2.392 122.830 120.500 -0.104 0.000 2.349 2 R HA 0.864 5.204 4.340 0.000 0.000 0.299 2 R C -0.646 175.666 176.300 0.021 0.000 1.027 2 R CA -0.216 55.825 56.100 -0.098 0.000 0.958 2 R CB 1.533 31.545 30.300 -0.479 0.000 1.047 2 R HN 0.839 nan 8.270 nan 0.000 0.468 3 S N 0.558 116.360 115.700 0.169 0.000 2.638 3 S HA 0.892 5.362 4.470 0.000 0.000 0.274 3 S C -1.295 173.426 174.600 0.202 0.000 1.157 3 S CA -0.885 57.402 58.200 0.144 0.000 0.826 3 S CB 2.378 65.618 63.200 0.067 0.000 1.139 3 S HN 0.715 nan 8.310 nan 0.000 0.474 4 A N 0.297 123.175 122.820 0.097 0.000 2.612 4 A HA 0.848 5.168 4.320 0.000 0.000 0.293 4 A C -1.613 175.929 177.584 -0.071 0.000 1.075 4 A CA -0.585 51.458 52.037 0.010 0.000 0.680 4 A CB 1.830 20.864 19.000 0.058 0.000 1.279 4 A HN 0.945 nan 8.150 nan 0.000 0.411 5 Q N -0.118 119.582 119.800 -0.168 0.000 2.389 5 Q HA 0.704 5.044 4.340 0.000 0.000 0.277 5 Q C -2.078 173.723 176.000 -0.330 0.000 1.082 5 Q CA -0.487 55.148 55.803 -0.280 0.000 0.810 5 Q CB 2.330 30.840 28.738 -0.379 0.000 1.374 5 Q HN 0.895 nan 8.270 nan 0.000 0.422 6 V N 4.053 123.746 119.914 -0.368 0.000 2.487 6 V HA 0.521 4.641 4.120 0.000 0.000 0.298 6 V C -1.275 174.655 176.094 -0.273 0.000 1.028 6 V CA -0.607 61.572 62.300 -0.202 0.000 0.860 6 V CB 1.155 32.935 31.823 -0.072 0.000 0.991 6 V HN 0.729 nan 8.190 nan 0.000 0.427 7 Y N 3.411 123.842 120.300 0.218 0.000 2.409 7 Y HA 0.707 5.257 4.550 0.000 0.000 0.339 7 Y C 0.309 176.330 175.900 0.201 0.000 1.033 7 Y CA -0.685 57.582 58.100 0.279 0.000 1.094 7 Y CB 1.618 40.373 38.460 0.491 0.000 1.210 7 Y HN 0.541 nan 8.280 nan 0.000 0.456 8 R N 4.587 125.281 120.500 0.322 0.000 2.514 8 R HA 0.532 4.872 4.340 0.000 0.000 0.301 8 R C -1.643 174.844 176.300 0.313 0.000 0.962 8 R CA -0.509 55.686 56.100 0.160 0.000 0.882 8 R CB 1.343 31.690 30.300 0.078 0.000 1.143 8 R HN 0.911 nan 8.270 nan 0.000 0.452 9 W N 2.035 123.482 121.300 0.245 0.000 3.005 9 W HA 0.379 5.040 4.660 0.001 0.000 0.343 9 W C -1.907 174.630 176.519 0.030 0.000 1.243 9 W CA -0.927 56.488 57.345 0.117 0.000 1.186 9 W CB 1.151 30.603 29.460 -0.014 0.000 1.453 9 W HN 0.418 nan 8.180 nan 0.000 0.575 10 Q N 1.685 121.763 119.800 0.464 0.000 2.263 10 Q HA 0.495 4.835 4.340 0.000 0.000 0.266 10 Q C -1.060 175.076 176.000 0.227 0.000 1.002 10 Q CA -0.785 55.160 55.803 0.237 0.000 0.790 10 Q CB 3.268 32.058 28.738 0.087 0.000 1.272 10 Q HN 0.403 nan 8.270 nan 0.000 0.435 11 I N 3.869 124.560 120.570 0.203 0.000 2.339 11 I HA 0.348 4.518 4.170 0.000 0.000 0.290 11 I C -2.277 173.858 176.117 0.030 0.000 0.994 11 I CA -2.413 58.929 61.300 0.070 0.000 1.191 11 I CB 1.602 39.606 38.000 0.008 0.000 1.343 11 I HN 0.233 nan 8.210 nan 0.000 0.458 12 P HA 0.127 nan 4.420 nan 0.000 0.271 12 P C -0.568 176.724 177.300 -0.014 0.000 1.216 12 P CA -0.123 62.976 63.100 -0.001 0.000 0.771 12 P CB 0.416 32.115 31.700 -0.001 0.000 0.864 13 M N 1.817 121.406 119.600 -0.019 0.000 2.291 13 M HA 0.223 4.704 4.480 0.000 0.000 0.324 13 M C 0.488 176.773 176.300 -0.025 0.000 1.148 13 M CA -0.431 54.854 55.300 -0.026 0.000 1.104 13 M CB -0.008 32.574 32.600 -0.030 0.000 1.483 13 M HN 0.263 nan 8.290 nan 0.000 0.467 14 D N 1.118 121.500 120.400 -0.030 0.000 2.378 14 D HA 0.286 4.926 4.640 0.000 0.000 0.238 14 D C 0.019 176.306 176.300 -0.022 0.000 1.180 14 D CA 0.199 54.183 54.000 -0.026 0.000 0.895 14 D CB 0.471 41.252 40.800 -0.030 0.000 1.192 14 D HN 0.656 nan 8.370 nan 0.000 0.438 15 A N 0.152 122.962 122.820 -0.018 0.000 2.498 15 A HA 0.478 4.798 4.320 0.000 0.000 0.239 15 A C 1.372 178.947 177.584 -0.016 0.000 1.068 15 A CA 0.461 52.489 52.037 -0.015 0.000 0.766 15 A CB -0.055 18.939 19.000 -0.011 0.000 1.003 15 A HN 0.884 nan 8.150 nan 0.000 0.497 16 G N 0.509 109.300 108.800 -0.015 0.000 2.157 16 G HA2 -0.150 3.810 3.960 0.000 0.000 0.248 16 G HA3 -0.150 3.810 3.960 0.000 0.000 0.248 16 G C 0.189 175.078 174.900 -0.019 0.000 0.979 16 G CA 0.018 45.109 45.100 -0.016 0.000 0.650 16 G HN 1.395 nan 8.290 nan 0.000 0.529 17 V N 0.708 120.609 119.914 -0.022 0.000 2.585 17 V HA 0.499 4.619 4.120 0.000 0.000 0.296 17 V C 0.804 176.887 176.094 -0.019 0.000 1.035 17 V CA 0.383 62.668 62.300 -0.025 0.000 1.084 17 V CB 1.480 33.284 31.823 -0.031 0.000 0.953 17 V HN 0.816 nan 8.190 nan 0.000 0.483 18 V N 7.190 127.093 119.914 -0.018 0.000 2.735 18 V HA 0.641 4.761 4.120 0.000 0.000 0.310 18 V C -0.925 175.171 176.094 0.003 0.000 1.061 18 V CA -0.617 61.678 62.300 -0.008 0.000 0.913 18 V CB 2.048 33.863 31.823 -0.013 0.000 1.005 18 V HN 0.739 nan 8.190 nan 0.000 0.428 19 L N 6.485 127.728 121.223 0.032 0.000 2.372 19 L HA 0.648 4.988 4.340 0.000 0.000 0.274 19 L C 0.486 177.427 176.870 0.120 0.000 0.988 19 L CA -0.842 54.054 54.840 0.093 0.000 0.833 19 L CB 1.479 43.619 42.059 0.136 0.000 1.236 19 L HN 0.888 nan 8.230 nan 0.000 0.410 20 R N 2.910 123.480 120.500 0.118 0.000 3.188 20 R HA -0.253 4.087 4.340 0.000 0.000 0.247 20 R C 0.636 176.934 176.300 -0.003 0.000 0.918 20 R CA 1.068 57.195 56.100 0.045 0.000 0.629 20 R CB -1.439 28.854 30.300 -0.012 0.000 1.087 20 R HN 1.059 nan 8.270 nan 0.000 0.462 21 D N -1.399 118.997 120.400 -0.007 0.000 3.059 21 D HA -0.269 4.371 4.640 0.000 0.000 0.220 21 D C -0.048 176.244 176.300 -0.014 0.000 1.169 21 D CA 2.021 56.009 54.000 -0.020 0.000 0.902 21 D CB -0.898 39.883 40.800 -0.031 0.000 1.116 21 D HN 0.708 nan 8.370 nan 0.000 0.417 22 R N -0.849 119.650 120.500 -0.001 0.000 2.750 22 R HA 0.743 5.084 4.340 0.000 0.000 0.281 22 R C -0.117 176.186 176.300 0.005 0.000 0.972 22 R CA -1.139 54.961 56.100 -0.000 0.000 0.912 22 R CB 1.505 31.805 30.300 -0.001 0.000 1.187 22 R HN 0.161 nan 8.270 nan 0.000 0.464 23 R N 1.366 121.865 120.500 -0.002 0.000 2.490 23 R HA 0.295 4.635 4.340 0.000 0.000 0.278 23 R C -0.479 175.818 176.300 -0.004 0.000 1.069 23 R CA -0.835 55.262 56.100 -0.005 0.000 1.080 23 R CB 0.415 30.711 30.300 -0.008 0.000 1.030 23 R HN 0.341 nan 8.270 nan 0.000 0.491 24 L N 2.381 123.598 121.223 -0.010 0.000 2.345 24 L HA 0.275 4.615 4.340 0.000 0.000 0.274 24 L C 0.983 177.839 176.870 -0.022 0.000 0.999 24 L CA 0.049 54.879 54.840 -0.016 0.000 0.849 24 L CB 1.405 43.451 42.059 -0.020 0.000 1.220 24 L HN 0.632 nan 8.230 nan 0.000 0.422 25 K N 2.009 122.396 120.400 -0.023 0.000 2.098 25 K HA 0.106 4.426 4.320 0.000 0.000 0.203 25 K C 0.347 176.932 176.600 -0.026 0.000 1.051 25 K CA 1.240 57.515 56.287 -0.020 0.000 0.957 25 K CB 0.298 32.790 32.500 -0.013 0.000 0.738 25 K HN 0.728 nan 8.250 nan 0.000 0.447 26 T N -1.489 113.040 114.554 -0.041 0.000 2.896 26 T HA 0.464 4.814 4.350 0.000 0.000 0.297 26 T C -1.507 173.140 174.700 -0.087 0.000 1.108 26 T CA -1.076 60.994 62.100 -0.050 0.000 1.004 26 T CB 1.876 70.717 68.868 -0.044 0.000 1.159 26 T HN 0.025 nan 8.240 nan 0.000 0.499 27 R N 2.014 122.478 120.500 -0.061 0.000 2.246 27 R HA 0.496 4.836 4.340 0.000 0.000 0.332 27 R C -1.209 174.991 176.300 -0.166 0.000 0.974 27 R CA -0.460 55.596 56.100 -0.073 0.000 0.837 27 R CB 0.265 30.596 30.300 0.052 0.000 1.145 27 R HN 0.695 nan 8.270 nan 0.000 0.467 28 D N 2.343 122.394 120.400 -0.583 0.000 2.175 28 D HA 0.630 5.270 4.640 0.000 0.000 0.248 28 D C 0.080 175.460 176.300 -1.533 0.000 1.047 28 D CA -0.070 53.140 54.000 -1.318 0.000 0.883 28 D CB 2.013 41.406 40.800 -2.344 0.000 1.180 28 D HN 0.693 nan 8.370 nan 0.000 0.438 29 G N -0.052 107.621 108.800 -1.877 0.000 2.554 29 G HA2 0.605 4.565 3.960 0.000 0.000 0.306 29 G HA3 0.605 4.565 3.960 0.000 0.000 0.306 29 G C -1.831 172.210 174.900 -1.433 0.000 1.320 29 G CA -0.655 43.456 45.100 -1.649 0.000 0.800 29 G HN 0.353 nan 8.290 nan 0.000 0.481 30 L N -0.772 119.952 121.223 -0.831 0.000 2.465 30 L HA 0.629 4.970 4.340 0.000 0.000 0.257 30 L C -1.394 175.561 176.870 0.141 0.000 0.988 30 L CA -0.853 53.808 54.840 -0.299 0.000 0.827 30 L CB 2.546 44.595 42.059 -0.018 0.000 1.397 30 L HN 0.658 nan 8.230 nan 0.000 0.410 31 Y N 0.250 120.872 120.300 0.537 0.000 2.562 31 Y HA 0.751 5.302 4.550 0.001 0.000 0.343 31 Y C -0.511 175.600 175.900 0.352 0.000 1.025 31 Y CA -1.269 57.161 58.100 0.551 0.000 1.082 31 Y CB 2.658 41.586 38.460 0.780 0.000 1.264 31 Y HN 0.240 nan 8.280 nan 0.000 0.478 32 V N 1.941 122.090 119.914 0.392 0.000 2.735 32 V HA 0.595 4.715 4.120 0.000 0.000 0.310 32 V C -1.483 174.502 176.094 -0.181 0.000 1.061 32 V CA -0.751 61.597 62.300 0.079 0.000 0.913 32 V CB 1.590 33.402 31.823 -0.019 0.000 1.005 32 V HN 0.915 nan 8.190 nan 0.000 0.428 33 C N 7.924 126.965 119.300 -0.431 0.000 2.346 33 C HA 0.686 5.146 4.460 0.000 0.000 0.326 33 C C -0.741 173.949 174.990 -0.500 0.000 1.224 33 C CA -0.765 57.714 59.018 -0.898 0.000 1.408 33 C CB -0.375 26.577 27.740 -1.314 0.000 2.089 33 C HN 0.889 nan 8.230 nan 0.000 0.456 34 L N 6.736 127.685 121.223 -0.456 0.000 2.317 34 L HA 0.694 5.034 4.340 0.000 0.000 0.281 34 L C 0.144 176.930 176.870 -0.139 0.000 1.024 34 L CA -0.507 54.110 54.840 -0.371 0.000 0.810 34 L CB 1.141 42.776 42.059 -0.706 0.000 1.240 34 L HN 0.607 nan 8.230 nan 0.000 0.427 35 R N 2.120 122.666 120.500 0.076 0.000 2.599 35 R HA 0.471 4.811 4.340 0.000 0.000 0.295 35 R C -1.007 175.457 176.300 0.272 0.000 0.963 35 R CA -0.734 55.449 56.100 0.138 0.000 0.883 35 R CB 2.748 33.095 30.300 0.079 0.000 1.171 35 R HN 0.562 nan 8.270 nan 0.000 0.450 36 E N 1.507 121.824 120.200 0.194 0.000 2.580 36 E HA 0.316 4.666 4.350 0.000 0.000 0.248 36 E C -0.430 176.215 176.600 0.076 0.000 1.018 36 E CA -0.153 56.331 56.400 0.139 0.000 0.775 36 E CB 1.059 30.859 29.700 0.168 0.000 1.378 36 E HN 0.888 nan 8.360 nan 0.000 0.401 40 E N 0.628 120.873 120.200 0.075 0.000 2.352 40 E HA 0.611 4.961 4.350 0.000 0.000 0.280 40 E C -1.392 175.246 176.600 0.062 0.000 0.930 40 E CA -0.655 55.781 56.400 0.059 0.000 0.765 40 E CB 2.553 32.318 29.700 0.108 0.000 1.219 40 E HN 0.747 nan 8.360 nan 0.000 0.434 41 G N 2.193 110.968 108.800 -0.043 0.000 2.667 41 G HA2 0.598 4.559 3.960 0.000 0.000 0.298 41 G HA3 0.598 4.559 3.960 0.000 0.000 0.298 41 G C -2.010 172.792 174.900 -0.162 0.000 1.377 41 G CA -0.606 44.488 45.100 -0.010 0.000 0.964 41 G HN 0.364 nan 8.290 nan 0.000 0.493 42 W N -0.081 121.182 121.300 -0.063 0.000 2.799 42 W HA 0.763 5.423 4.660 0.000 0.000 0.349 42 W C 0.329 176.799 176.519 -0.082 0.000 1.100 42 W CA -0.330 56.981 57.345 -0.058 0.000 1.174 42 W CB 2.995 32.399 29.460 -0.092 0.000 1.427 42 W HN 0.871 nan 8.180 nan 0.000 0.547 43 G N 0.626 109.550 108.800 0.207 0.000 2.704 43 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 43 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 43 G C -2.154 172.925 174.900 0.298 0.000 1.421 43 G CA -0.808 44.350 45.100 0.098 0.000 0.870 43 G HN 0.357 nan 8.290 nan 0.000 0.492 44 E N 0.165 120.537 120.200 0.287 0.000 2.158 44 E HA 0.555 4.905 4.350 0.000 0.000 0.271 44 E C -1.075 175.732 176.600 0.344 0.000 0.911 44 E CA -0.725 55.979 56.400 0.507 0.000 0.767 44 E CB 1.394 31.446 29.700 0.587 0.000 1.120 44 E HN 0.204 nan 8.360 nan 0.000 0.405 45 I N 3.767 124.505 120.570 0.280 0.000 2.460 45 I HA 0.195 4.365 4.170 0.000 0.000 0.277 45 I C -0.812 175.366 176.117 0.103 0.000 1.057 45 I CA -0.002 61.401 61.300 0.171 0.000 1.179 45 I CB 1.587 39.648 38.000 0.102 0.000 1.329 45 I HN 0.305 nan 8.210 nan 0.000 0.478 46 S N 6.897 122.663 115.700 0.109 0.000 2.216 46 S HA 0.364 4.834 4.470 0.000 0.000 0.156 46 S C -2.513 172.088 174.600 0.001 0.000 1.665 46 S CA -1.039 57.158 58.200 -0.006 0.000 1.262 46 S CB 0.526 63.742 63.200 0.025 0.000 1.207 46 S HN 0.267 nan 8.310 nan 0.000 0.427 47 P HA 0.089 nan 4.420 nan 0.000 0.267 47 P C -0.631 176.662 177.300 -0.012 0.000 1.200 47 P CA -0.516 62.599 63.100 0.025 0.000 0.772 47 P CB 0.552 32.286 31.700 0.058 0.000 0.855 48 L N 5.678 126.907 121.223 0.011 0.000 2.280 48 L HA 0.474 4.814 4.340 0.000 0.000 0.287 48 L C -2.444 174.492 176.870 0.111 0.000 1.023 48 L CA -2.673 52.173 54.840 0.010 0.000 0.819 48 L CB 0.844 42.865 42.059 -0.064 0.000 1.212 48 L HN 0.173 nan 8.230 nan 0.000 0.420 49 P HA 0.198 nan 4.420 nan 0.000 0.262 49 P C 0.730 178.138 177.300 0.180 0.000 1.182 49 P CA 0.972 64.127 63.100 0.092 0.000 0.761 49 P CB 0.644 32.368 31.700 0.042 0.000 0.795 50 G N 1.208 110.058 108.800 0.083 0.000 2.225 50 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 50 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 50 G C 0.485 175.221 174.900 -0.274 0.000 0.988 50 G CA 0.060 45.126 45.100 -0.058 0.000 0.625 50 G HN 0.449 nan 8.290 nan 0.000 0.527 51 F N 1.079 121.007 119.950 -0.037 0.000 2.463 51 F HA 0.427 4.954 4.527 0.001 0.000 0.271 51 F C 1.726 177.503 175.800 -0.038 0.000 0.888 51 F CA 0.633 58.608 58.000 -0.043 0.000 1.149 51 F CB -0.339 38.632 39.000 -0.050 0.000 1.071 51 F HN 0.065 nan 8.300 nan 0.000 0.802 52 S N 1.662 117.473 115.700 0.185 0.000 2.562 52 S HA 0.025 4.495 4.470 0.000 0.000 0.281 52 S C 1.039 175.668 174.600 0.048 0.000 1.333 52 S CA -0.315 57.938 58.200 0.088 0.000 1.052 52 S CB 1.124 64.367 63.200 0.072 0.000 0.884 52 S HN 0.253 nan 8.310 nan 0.000 0.506 53 Q N 0.690 120.508 119.800 0.030 0.000 2.123 53 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 53 Q C 0.801 176.815 176.000 0.024 0.000 0.966 53 Q CA 0.763 56.576 55.803 0.016 0.000 0.845 53 Q CB 0.056 28.799 28.738 0.008 0.000 0.907 53 Q HN 0.752 nan 8.270 nan 0.000 0.439 54 E N 1.591 121.811 120.200 0.034 0.000 2.318 54 E HA 0.132 4.482 4.350 0.000 0.000 0.265 54 E C -0.108 176.525 176.600 0.054 0.000 1.069 54 E CA -0.165 56.259 56.400 0.039 0.000 0.893 54 E CB 0.876 30.600 29.700 0.040 0.000 1.076 54 E HN -0.037 nan 8.360 nan 0.000 0.414 55 T N -1.884 112.706 114.554 0.061 0.000 2.881 55 T HA 0.120 4.470 4.350 0.000 0.000 0.278 55 T C 0.635 175.425 174.700 0.150 0.000 0.982 55 T CA -0.762 61.398 62.100 0.099 0.000 0.989 55 T CB 0.710 69.632 68.868 0.090 0.000 1.058 55 T HN 0.698 nan 8.240 nan 0.000 0.529 56 W N 1.372 122.639 121.300 -0.055 0.000 2.318 56 W HA -0.081 4.579 4.660 0.000 0.000 0.313 56 W C 1.803 178.275 176.519 -0.078 0.000 1.221 56 W CA 1.660 58.951 57.345 -0.089 0.000 1.266 56 W CB -0.835 28.557 29.460 -0.113 0.000 1.150 56 W HN 0.904 nan 8.180 nan 0.000 0.496 57 E N 0.068 120.245 120.200 -0.038 0.000 2.077 57 E HA -0.204 4.146 4.350 0.000 0.000 0.193 57 E C 1.968 178.501 176.600 -0.112 0.000 0.989 57 E CA 2.119 58.397 56.400 -0.202 0.000 0.800 57 E CB -0.592 29.023 29.700 -0.141 0.000 0.746 57 E HN 0.406 nan 8.360 nan 0.000 0.452 58 E N 0.340 120.520 120.200 -0.032 0.000 2.072 58 E HA -0.140 4.210 4.350 0.000 0.000 0.191 58 E C 2.050 178.645 176.600 -0.008 0.000 0.985 58 E CA 0.965 57.356 56.400 -0.015 0.000 0.801 58 E CB -0.171 29.535 29.700 0.009 0.000 0.750 58 E HN 0.280 nan 8.360 nan 0.000 0.452 59 A N 1.238 124.064 122.820 0.011 0.000 1.933 59 A HA -0.285 4.035 4.320 0.000 0.000 0.218 59 A C 2.138 179.718 177.584 -0.006 0.000 1.175 59 A CA 1.693 53.743 52.037 0.022 0.000 0.628 59 A CB -0.518 18.519 19.000 0.062 0.000 0.814 59 A HN 0.253 nan 8.150 nan 0.000 0.444 60 Q N -0.195 119.567 119.800 -0.063 0.000 2.050 60 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 60 Q C 2.188 178.152 176.000 -0.061 0.000 0.980 60 Q CA 1.976 57.716 55.803 -0.104 0.000 0.840 60 Q CB -0.186 28.402 28.738 -0.250 0.000 0.898 60 Q HN 0.575 nan 8.270 nan 0.000 0.424 61 S N -0.280 115.386 115.700 -0.057 0.000 2.356 61 S HA -0.125 4.346 4.470 0.000 0.000 0.223 61 S C 1.944 176.552 174.600 0.014 0.000 1.032 61 S CA 1.320 59.503 58.200 -0.028 0.000 1.005 61 S CB -0.228 62.954 63.200 -0.030 0.000 0.867 61 S HN 0.275 nan 8.310 nan 0.000 0.449 62 V N 1.850 121.779 119.914 0.025 0.000 2.427 62 V HA -0.120 4.001 4.120 0.000 0.000 0.248 62 V C 2.224 178.378 176.094 0.100 0.000 1.051 62 V CA 1.477 63.814 62.300 0.062 0.000 1.048 62 V CB -0.619 31.235 31.823 0.051 0.000 0.666 62 V HN 0.375 nan 8.190 nan 0.000 0.456 63 L N -0.395 120.868 121.223 0.067 0.000 2.017 63 L HA -0.136 4.204 4.340 0.000 0.000 0.208 63 L C 2.200 179.160 176.870 0.150 0.000 1.073 63 L CA 1.897 56.793 54.840 0.094 0.000 0.745 63 L CB -0.480 41.602 42.059 0.039 0.000 0.894 63 L HN 0.182 nan 8.230 nan 0.000 0.432 64 L N -0.558 120.714 121.223 0.081 0.000 2.046 64 L HA -0.199 4.142 4.340 0.000 0.000 0.208 64 L C 2.694 179.617 176.870 0.088 0.000 1.077 64 L CA 1.252 56.131 54.840 0.065 0.000 0.747 64 L CB -0.863 41.202 42.059 0.011 0.000 0.896 64 L HN 0.424 nan 8.230 nan 0.000 0.432 65 A N -0.772 122.103 122.820 0.092 0.000 1.902 65 A HA -0.287 4.033 4.320 0.000 0.000 0.217 65 A C 2.003 179.661 177.584 0.124 0.000 1.181 65 A CA 1.638 53.726 52.037 0.084 0.000 0.623 65 A CB -1.056 17.991 19.000 0.078 0.000 0.818 65 A HN 0.649 nan 8.150 nan 0.000 0.443 66 W N 0.487 121.801 121.300 0.024 0.000 2.379 66 W HA -0.158 4.502 4.660 0.000 0.000 0.307 66 W C 1.922 178.488 176.519 0.077 0.000 1.200 66 W CA 2.114 59.486 57.345 0.044 0.000 1.297 66 W CB -0.219 29.257 29.460 0.027 0.000 1.140 66 W HN 0.097 nan 8.180 nan 0.000 0.507 67 V N 1.464 121.562 119.914 0.307 0.000 2.332 67 V HA -0.382 3.738 4.120 0.000 0.000 0.248 67 V C 2.192 178.290 176.094 0.007 0.000 1.055 67 V CA 2.352 64.745 62.300 0.155 0.000 1.038 67 V CB -1.363 30.578 31.823 0.197 0.000 0.651 67 V HN 0.348 nan 8.190 nan 0.000 0.450 68 N N 0.743 119.443 118.700 0.001 0.000 2.137 68 N HA -0.192 4.549 4.740 0.000 0.000 0.190 68 N C 1.505 176.961 175.510 -0.091 0.000 1.017 68 N CA 2.199 55.231 53.050 -0.030 0.000 0.859 68 N CB -0.347 38.130 38.487 -0.017 0.000 1.002 68 N HN 0.647 nan 8.380 nan 0.000 0.428 69 N N -1.391 117.211 118.700 -0.163 0.000 2.173 69 N HA -0.045 4.695 4.740 0.000 0.000 0.184 69 N C 1.221 176.557 175.510 -0.290 0.000 1.025 69 N CA 0.994 53.908 53.050 -0.228 0.000 0.852 69 N CB -0.319 38.012 38.487 -0.259 0.000 0.998 69 N HN 0.363 nan 8.380 nan 0.000 0.427 70 W N 1.777 122.666 121.300 -0.685 0.000 2.342 70 W HA -0.054 4.606 4.660 0.000 0.000 0.297 70 W C 1.346 177.669 176.519 -0.327 0.000 1.213 70 W CA 1.026 57.978 57.345 -0.655 0.000 1.251 70 W CB -0.276 28.549 29.460 -1.059 0.000 1.136 70 W HN 0.016 nan 8.180 nan 0.000 0.526 71 L N 0.475 121.602 121.223 -0.160 0.000 2.127 71 L HA -0.233 4.107 4.340 0.000 0.000 0.211 71 L C 2.531 179.202 176.870 -0.332 0.000 1.089 71 L CA 1.464 56.166 54.840 -0.230 0.000 0.757 71 L CB -1.002 41.029 42.059 -0.046 0.000 0.899 71 L HN 0.165 nan 8.230 nan 0.000 0.434 72 A N -1.102 121.546 122.820 -0.285 0.000 2.132 72 A HA 0.438 4.758 4.320 0.000 0.000 0.213 72 A C 1.032 178.449 177.584 -0.277 0.000 1.154 72 A CA 0.850 52.744 52.037 -0.238 0.000 0.753 72 A CB 0.068 18.969 19.000 -0.165 0.000 0.826 72 A HN 0.444 nan 8.150 nan 0.000 0.469 73 G N -0.977 107.594 108.800 -0.382 0.000 2.352 73 G HA2 0.318 4.278 3.960 0.000 0.000 0.302 73 G HA3 0.318 4.278 3.960 0.000 0.000 0.302 73 G C -2.100 172.610 174.900 -0.316 0.000 1.370 73 G CA -0.654 44.235 45.100 -0.352 0.000 0.918 73 G HN -0.023 nan 8.290 nan 0.000 0.610 74 D N -0.076 120.207 120.400 -0.195 0.000 2.525 74 D HA 0.425 5.066 4.640 0.000 0.000 0.235 74 D C 0.992 177.283 176.300 -0.015 0.000 1.137 74 D CA 1.201 55.176 54.000 -0.042 0.000 0.868 74 D CB 0.559 41.375 40.800 0.026 0.000 1.180 74 D HN 1.023 nan 8.370 nan 0.000 0.465 75 C N 0.010 119.349 119.300 0.065 0.000 3.318 75 C HA 0.598 5.058 4.460 0.000 0.000 0.329 75 C C -0.021 175.085 174.990 0.193 0.000 1.449 75 C CA -1.024 58.028 59.018 0.056 0.000 1.397 75 C CB 0.775 28.466 27.740 -0.082 0.000 1.810 75 C HN 0.536 nan 8.230 nan 0.000 0.449 76 E N 0.534 120.844 120.200 0.182 0.000 2.390 76 E HA 0.418 4.768 4.350 0.000 0.000 0.261 76 E C -0.388 176.442 176.600 0.382 0.000 1.076 76 E CA -0.166 56.367 56.400 0.222 0.000 0.905 76 E CB 0.592 30.384 29.700 0.154 0.000 0.984 76 E HN 0.459 nan 8.360 nan 0.000 0.427 77 L N 3.546 124.941 121.223 0.288 0.000 2.473 77 L HA 0.146 4.486 4.340 0.000 0.000 0.268 77 L C -1.880 175.079 176.870 0.148 0.000 1.215 77 L CA -1.628 53.331 54.840 0.198 0.000 0.823 77 L CB -0.171 41.923 42.059 0.059 0.000 1.099 77 L HN 0.368 nan 8.230 nan 0.000 0.483 78 P HA 0.079 nan 4.420 nan 0.000 0.274 78 P C -0.427 176.885 177.300 0.020 0.000 1.237 78 P CA -0.413 62.706 63.100 0.031 0.000 0.793 78 P CB 0.630 32.281 31.700 -0.082 0.000 0.977 79 Q N -0.023 119.802 119.800 0.041 0.000 2.392 79 Q HA 0.141 4.482 4.340 0.000 0.000 0.219 79 Q C 0.786 176.804 176.000 0.030 0.000 0.895 79 Q CA 0.146 55.971 55.803 0.037 0.000 0.929 79 Q CB 0.090 28.854 28.738 0.044 0.000 1.077 79 Q HN 0.539 nan 8.270 nan 0.000 0.532 80 M N 3.867 123.483 119.600 0.027 0.000 2.303 80 M HA 0.005 4.485 4.480 0.000 0.000 0.350 80 M C -1.653 174.663 176.300 0.028 0.000 1.518 80 M CA -1.184 54.132 55.300 0.027 0.000 1.070 80 M CB 0.764 33.381 32.600 0.028 0.000 1.910 80 M HN -0.193 nan 8.290 nan 0.000 0.458 81 P HA -0.182 nan 4.420 nan 0.000 0.215 81 P C 1.223 178.570 177.300 0.080 0.000 1.157 81 P CA 2.143 65.272 63.100 0.049 0.000 0.874 81 P CB -0.252 31.468 31.700 0.033 0.000 0.790 82 S N -0.924 114.820 115.700 0.074 0.000 2.382 82 S HA -0.106 4.364 4.470 0.000 0.000 0.228 82 S C 2.042 176.713 174.600 0.118 0.000 1.027 82 S CA 1.481 59.751 58.200 0.117 0.000 0.991 82 S CB -1.801 61.455 63.200 0.094 0.000 0.823 82 S HN -0.015 nan 8.310 nan 0.000 0.469 83 V N 2.669 122.609 119.914 0.043 0.000 2.323 83 V HA -0.052 4.068 4.120 0.000 0.000 0.244 83 V C 3.155 179.184 176.094 -0.108 0.000 1.041 83 V CA 1.494 63.773 62.300 -0.035 0.000 1.025 83 V CB -1.596 30.197 31.823 -0.049 0.000 0.656 83 V HN 0.639 nan 8.190 nan 0.000 0.451 84 A N -0.216 122.568 122.820 -0.060 0.000 1.908 84 A HA -0.274 4.047 4.320 0.000 0.000 0.218 84 A C 2.155 179.719 177.584 -0.033 0.000 1.181 84 A CA 2.245 54.233 52.037 -0.083 0.000 0.627 84 A CB -0.783 18.214 19.000 -0.005 0.000 0.818 84 A HN 0.551 nan 8.150 nan 0.000 0.445 85 F N 0.773 120.684 119.950 -0.064 0.000 2.046 85 F HA -0.065 4.462 4.527 0.000 0.000 0.297 85 F C 2.400 178.179 175.800 -0.034 0.000 1.123 85 F CA 1.872 59.855 58.000 -0.028 0.000 1.199 85 F CB -0.622 38.383 39.000 0.008 0.000 0.972 85 F HN 0.238 nan 8.300 nan 0.000 0.474 86 G N -0.085 108.603 108.800 -0.186 0.000 2.446 86 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 86 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 86 G C 1.673 176.388 174.900 -0.308 0.000 1.168 86 G CA 1.188 46.141 45.100 -0.246 0.000 0.771 86 G HN 0.359 nan 8.290 nan 0.000 0.551 87 V N 1.792 121.486 119.914 -0.367 0.000 2.343 87 V HA -0.195 3.925 4.120 0.000 0.000 0.247 87 V C 3.285 179.115 176.094 -0.440 0.000 1.051 87 V CA 2.384 64.345 62.300 -0.566 0.000 1.036 87 V CB -0.365 30.849 31.823 -1.015 0.000 0.654 87 V HN 0.631 nan 8.190 nan 0.000 0.451 88 S N -1.361 114.138 115.700 -0.336 0.000 2.402 88 S HA -0.213 4.257 4.470 0.000 0.000 0.229 88 S C 1.981 176.467 174.600 -0.191 0.000 1.021 88 S CA 1.586 59.664 58.200 -0.204 0.000 0.974 88 S CB -0.965 62.172 63.200 -0.106 0.000 0.800 88 S HN 0.560 nan 8.310 nan 0.000 0.484 89 C N 1.955 121.070 119.300 -0.308 0.000 2.446 89 C HA 0.271 4.731 4.460 0.000 0.000 0.277 89 C C 3.345 178.246 174.990 -0.148 0.000 1.275 89 C CA 0.456 59.323 59.018 -0.252 0.000 1.727 89 C CB -1.654 25.844 27.740 -0.403 0.000 2.010 89 C HN 0.764 nan 8.230 nan 0.000 0.486 90 A N 0.578 123.294 122.820 -0.172 0.000 1.883 90 A HA -0.147 4.174 4.320 0.000 0.000 0.217 90 A C 2.088 179.602 177.584 -0.116 0.000 1.186 90 A CA 1.608 53.563 52.037 -0.136 0.000 0.624 90 A CB -0.674 18.202 19.000 -0.207 0.000 0.822 90 A HN 0.612 nan 8.150 nan 0.000 0.444 91 L N -0.828 120.322 121.223 -0.121 0.000 2.046 91 L HA -0.213 4.127 4.340 0.000 0.000 0.208 91 L C 3.098 179.972 176.870 0.006 0.000 1.077 91 L CA 1.117 55.942 54.840 -0.026 0.000 0.747 91 L CB -0.555 41.519 42.059 0.026 0.000 0.896 91 L HN 0.443 nan 8.230 nan 0.000 0.432 92 A N -0.302 122.508 122.820 -0.017 0.000 1.902 92 A HA -0.213 4.107 4.320 0.000 0.000 0.217 92 A C 2.195 179.766 177.584 -0.021 0.000 1.181 92 A CA 1.595 53.627 52.037 -0.010 0.000 0.623 92 A CB -0.410 18.583 19.000 -0.012 0.000 0.818 92 A HN 0.449 nan 8.150 nan 0.000 0.443 93 E N -0.306 119.883 120.200 -0.018 0.000 2.110 93 E HA -0.138 4.212 4.350 0.000 0.000 0.193 93 E C 1.964 178.574 176.600 0.016 0.000 0.988 93 E CA 0.910 57.310 56.400 0.000 0.000 0.804 93 E CB -0.268 29.454 29.700 0.036 0.000 0.745 93 E HN 0.622 nan 8.360 nan 0.000 0.458 94 L N 0.735 121.972 121.223 0.023 0.000 2.042 94 L HA -0.163 4.177 4.340 0.000 0.000 0.210 94 L C 2.590 179.491 176.870 0.051 0.000 1.076 94 L CA 1.710 56.581 54.840 0.051 0.000 0.749 94 L CB -0.467 41.645 42.059 0.088 0.000 0.893 94 L HN 0.287 nan 8.230 nan 0.000 0.432 95 T N -5.293 109.286 114.554 0.042 0.000 3.169 95 T HA 0.016 4.366 4.350 0.000 0.000 0.250 95 T C 0.585 175.286 174.700 0.001 0.000 1.111 95 T CA 0.158 62.278 62.100 0.033 0.000 1.010 95 T CB -0.036 68.857 68.868 0.042 0.000 0.984 95 T HN 0.222 nan 8.240 nan 0.000 0.537 96 D N 1.355 121.747 120.400 -0.013 0.000 2.837 96 D HA -0.138 4.502 4.640 0.000 0.000 0.230 96 D C 0.911 177.155 176.300 -0.092 0.000 1.152 96 D CA 1.433 55.406 54.000 -0.046 0.000 0.736 96 D CB -1.469 39.312 40.800 -0.033 0.000 1.084 96 D HN 0.730 nan 8.370 nan 0.000 0.429 97 T N -3.089 111.403 114.554 -0.103 0.000 3.105 97 T HA 0.278 4.628 4.350 0.000 0.000 0.253 97 T C 0.570 175.060 174.700 -0.349 0.000 1.047 97 T CA -0.519 61.477 62.100 -0.174 0.000 0.944 97 T CB 0.383 69.207 68.868 -0.073 0.000 1.016 97 T HN 0.179 nan 8.240 nan 0.000 0.544 98 L N 3.420 124.471 121.223 -0.287 0.000 2.277 98 L HA 0.575 4.916 4.340 0.000 0.000 0.284 98 L C -2.767 173.884 176.870 -0.365 0.000 1.028 98 L CA -2.452 52.172 54.840 -0.360 0.000 0.835 98 L CB 0.888 42.873 42.059 -0.125 0.000 1.215 98 L HN -0.160 nan 8.230 nan 0.000 0.425 99 P HA 0.135 nan 4.420 nan 0.000 0.269 99 P C -0.928 176.263 177.300 -0.182 0.000 1.215 99 P CA -0.242 62.632 63.100 -0.377 0.000 0.780 99 P CB 0.394 31.803 31.700 -0.485 0.000 0.898 100 Q N 0.227 119.955 119.800 -0.120 0.000 2.317 100 Q HA 0.636 4.977 4.340 0.000 0.000 0.229 100 Q C -0.194 175.773 176.000 -0.055 0.000 0.984 100 Q CA -0.250 55.522 55.803 -0.052 0.000 0.911 100 Q CB 1.067 29.786 28.738 -0.032 0.000 1.217 100 Q HN 0.552 nan 8.270 nan 0.000 0.501 101 A N -0.192 122.608 122.820 -0.035 0.000 2.498 101 A HA 0.714 5.034 4.320 0.000 0.000 0.298 101 A C 0.150 177.711 177.584 -0.037 0.000 1.075 101 A CA 0.046 52.022 52.037 -0.101 0.000 0.714 101 A CB 1.346 20.159 19.000 -0.312 0.000 1.299 101 A HN 0.675 nan 8.150 nan 0.000 0.407 102 A N 1.147 123.937 122.820 -0.051 0.000 1.855 102 A HA 0.121 4.441 4.320 0.000 0.000 0.213 102 A C 0.685 178.261 177.584 -0.012 0.000 1.195 102 A CA 0.889 52.920 52.037 -0.009 0.000 0.610 102 A CB -0.368 18.622 19.000 -0.016 0.000 0.837 102 A HN 0.728 nan 8.150 nan 0.000 0.444 103 N N -0.360 118.268 118.700 -0.119 0.000 2.455 103 N HA 0.419 5.159 4.740 0.000 0.000 0.280 103 N C -1.717 173.552 175.510 -0.402 0.000 1.055 103 N CA 0.046 53.014 53.050 -0.137 0.000 0.961 103 N CB 0.725 39.163 38.487 -0.082 0.000 1.121 103 N HN 0.277 nan 8.380 nan 0.000 0.476 104 Y N 1.848 121.993 120.300 -0.257 0.000 2.919 104 Y HA 0.284 4.834 4.550 -0.000 0.000 0.341 104 Y C 0.523 176.341 175.900 -0.136 0.000 1.045 104 Y CA -0.748 57.019 58.100 -0.555 0.000 1.218 104 Y CB 0.411 38.130 38.460 -1.237 0.000 1.137 104 Y HN 0.323 nan 8.280 nan 0.000 0.577 105 R N 0.693 121.295 120.500 0.169 0.000 2.888 105 R HA 1.024 5.364 4.340 0.000 0.000 0.266 105 R C -1.409 175.111 176.300 0.367 0.000 1.020 105 R CA -1.461 54.827 56.100 0.312 0.000 0.963 105 R CB 2.100 32.486 30.300 0.142 0.000 1.197 105 R HN 0.331 nan 8.270 nan 0.000 0.481 106 A N 0.559 123.533 122.820 0.256 0.000 2.566 106 A HA 0.672 4.993 4.320 0.000 0.000 0.297 106 A C -1.183 176.454 177.584 0.089 0.000 1.059 106 A CA -0.615 51.514 52.037 0.153 0.000 0.691 106 A CB 1.782 20.833 19.000 0.084 0.000 1.282 106 A HN 0.951 nan 8.150 nan 0.000 0.401 107 A N 3.273 126.131 122.820 0.063 0.000 2.454 107 A HA 0.638 4.958 4.320 0.000 0.000 0.260 107 A C -2.390 175.205 177.584 0.019 0.000 1.106 107 A CA -1.055 51.005 52.037 0.039 0.000 0.780 107 A CB -0.559 18.460 19.000 0.031 0.000 1.044 107 A HN 0.484 nan 8.150 nan 0.000 0.498 108 P HA 0.160 nan 4.420 nan 0.000 0.276 108 P C -0.547 176.747 177.300 -0.010 0.000 1.230 108 P CA -0.429 62.670 63.100 -0.000 0.000 0.776 108 P CB 0.679 32.382 31.700 0.005 0.000 0.888 109 L N 5.028 126.239 121.223 -0.020 0.000 2.315 109 L HA 0.206 4.546 4.340 0.000 0.000 0.283 109 L C -0.717 176.145 176.870 -0.013 0.000 1.089 109 L CA -0.438 54.390 54.840 -0.020 0.000 0.833 109 L CB -0.987 41.054 42.059 -0.031 0.000 1.170 109 L HN 0.380 nan 8.230 nan 0.000 0.442 110 C N 6.110 125.407 119.300 -0.006 0.000 2.397 110 C HA 0.718 5.178 4.460 0.000 0.000 0.343 110 C C 0.350 175.346 174.990 0.011 0.000 1.188 110 C CA -0.772 58.247 59.018 0.001 0.000 1.992 110 C CB 1.075 28.816 27.740 0.001 0.000 2.358 110 C HN 1.026 nan 8.230 nan 0.000 0.518 111 N N 0.172 118.882 118.700 0.016 0.000 3.364 111 N HA 0.591 5.331 4.740 0.000 0.000 0.294 111 N C -0.159 175.369 175.510 0.029 0.000 1.562 111 N CA -0.056 53.014 53.050 0.033 0.000 0.862 111 N CB 0.904 39.414 38.487 0.039 0.000 1.691 111 N HN 1.117 nan 8.380 nan 0.000 0.572 112 G N 0.799 109.626 108.800 0.045 0.000 2.593 112 G HA2 -0.244 3.717 3.960 0.000 0.000 0.237 112 G HA3 -0.244 3.717 3.960 0.000 0.000 0.237 112 G C -0.912 173.996 174.900 0.014 0.000 1.312 112 G CA 0.336 45.457 45.100 0.034 0.000 0.896 112 G HN 1.054 nan 8.290 nan 0.000 0.574 113 D N 1.242 121.644 120.400 0.003 0.000 2.531 113 D HA 0.350 4.990 4.640 0.000 0.000 0.239 113 D C -0.293 175.997 176.300 -0.018 0.000 1.144 113 D CA -0.248 53.744 54.000 -0.013 0.000 0.869 113 D CB 0.915 41.709 40.800 -0.009 0.000 1.160 113 D HN 0.108 nan 8.370 nan 0.000 0.484 114 P HA -0.127 nan 4.420 nan 0.000 0.215 114 P C 0.732 178.018 177.300 -0.023 0.000 1.157 114 P CA 0.868 63.951 63.100 -0.028 0.000 0.868 114 P CB 0.198 31.874 31.700 -0.040 0.000 0.788 115 D N -0.673 119.713 120.400 -0.023 0.000 2.117 115 D HA -0.148 4.492 4.640 0.000 0.000 0.197 115 D C 1.564 177.854 176.300 -0.016 0.000 0.987 115 D CA 1.127 55.115 54.000 -0.020 0.000 0.829 115 D CB -0.776 40.013 40.800 -0.019 0.000 0.961 115 D HN 0.118 nan 8.370 nan 0.000 0.460 116 D N -0.116 120.276 120.400 -0.013 0.000 2.178 116 D HA -0.114 4.527 4.640 0.000 0.000 0.201 116 D C 2.089 178.384 176.300 -0.009 0.000 0.980 116 D CA 0.227 54.221 54.000 -0.009 0.000 0.842 116 D CB -0.220 40.577 40.800 -0.006 0.000 0.948 116 D HN 0.146 nan 8.370 nan 0.000 0.472 117 L N 0.727 121.944 121.223 -0.010 0.000 2.093 117 L HA -0.056 4.284 4.340 0.000 0.000 0.208 117 L C 2.032 178.895 176.870 -0.013 0.000 1.085 117 L CA 1.222 56.057 54.840 -0.009 0.000 0.755 117 L CB -0.523 41.532 42.059 -0.007 0.000 0.904 117 L HN -0.024 nan 8.230 nan 0.000 0.435 118 I N -1.119 119.440 120.570 -0.018 0.000 2.208 118 I HA -0.310 3.860 4.170 0.000 0.000 0.245 118 I C 2.341 178.447 176.117 -0.019 0.000 1.097 118 I CA 1.134 62.420 61.300 -0.023 0.000 1.363 118 I CB -0.374 37.610 38.000 -0.028 0.000 1.051 118 I HN 0.316 nan 8.210 nan 0.000 0.413 119 L N 1.155 122.369 121.223 -0.015 0.000 2.042 119 L HA -0.249 4.092 4.340 0.000 0.000 0.210 119 L C 2.495 179.360 176.870 -0.009 0.000 1.076 119 L CA 1.909 56.742 54.840 -0.011 0.000 0.749 119 L CB -0.771 41.282 42.059 -0.009 0.000 0.893 119 L HN 0.171 nan 8.230 nan 0.000 0.432 120 K N -0.598 119.798 120.400 -0.007 0.000 2.025 120 K HA -0.164 4.156 4.320 0.000 0.000 0.207 120 K C 2.080 178.678 176.600 -0.003 0.000 1.049 120 K CA 1.759 58.044 56.287 -0.004 0.000 0.933 120 K CB -0.289 32.209 32.500 -0.002 0.000 0.714 120 K HN 0.405 nan 8.250 nan 0.000 0.438 121 L N 0.796 122.014 121.223 -0.007 0.000 2.083 121 L HA -0.134 4.206 4.340 0.000 0.000 0.209 121 L C 2.722 179.587 176.870 -0.009 0.000 1.083 121 L CA 1.151 55.986 54.840 -0.008 0.000 0.752 121 L CB -0.659 41.390 42.059 -0.016 0.000 0.899 121 L HN 0.294 nan 8.230 nan 0.000 0.433 122 A N -0.163 122.649 122.820 -0.013 0.000 2.019 122 A HA -0.198 4.122 4.320 0.000 0.000 0.219 122 A C 1.663 179.244 177.584 -0.006 0.000 1.164 122 A CA 1.812 53.841 52.037 -0.013 0.000 0.644 122 A CB -0.376 18.614 19.000 -0.016 0.000 0.805 122 A HN 0.376 nan 8.150 nan 0.000 0.449 123 D N -0.793 119.606 120.400 -0.002 0.000 2.340 123 D HA 0.128 4.768 4.640 0.000 0.000 0.220 123 D C 0.458 176.762 176.300 0.006 0.000 1.039 123 D CA 0.174 54.175 54.000 0.002 0.000 0.866 123 D CB -0.142 40.659 40.800 0.002 0.000 0.913 123 D HN 0.448 nan 8.370 nan 0.000 0.523 124 M N 2.063 121.668 119.600 0.008 0.000 2.239 124 M HA 0.163 4.644 4.480 0.000 0.000 0.348 124 M C -2.102 174.208 176.300 0.016 0.000 1.239 124 M CA -1.029 54.279 55.300 0.014 0.000 1.114 124 M CB 0.757 33.367 32.600 0.017 0.000 1.641 124 M HN -0.217 nan 8.290 nan 0.000 0.453 125 P HA 0.466 nan 4.420 nan 0.000 0.285 125 P C 0.174 177.487 177.300 0.021 0.000 1.269 125 P CA 0.012 63.123 63.100 0.018 0.000 0.844 125 P CB 1.074 32.785 31.700 0.018 0.000 1.094 126 G N 0.143 108.954 108.800 0.019 0.000 2.566 126 G HA2 -0.169 3.791 3.960 0.000 0.000 0.280 126 G HA3 -0.169 3.791 3.960 0.000 0.000 0.280 126 G C 0.162 175.076 174.900 0.024 0.000 1.225 126 G CA 0.317 45.428 45.100 0.019 0.000 0.966 126 G HN 0.849 nan 8.290 nan 0.000 0.560 127 E N 1.145 121.358 120.200 0.022 0.000 2.265 127 E HA 0.493 4.843 4.350 0.000 0.000 0.272 127 E C 0.563 177.188 176.600 0.042 0.000 1.067 127 E CA 0.550 56.965 56.400 0.025 0.000 0.900 127 E CB 0.042 29.742 29.700 0.000 0.000 1.017 127 E HN 0.650 nan 8.360 nan 0.000 0.431 128 K N 1.770 122.213 120.400 0.071 0.000 2.220 128 K HA 0.387 4.707 4.320 0.000 0.000 0.283 128 K C -0.830 175.827 176.600 0.096 0.000 1.098 128 K CA -0.270 56.059 56.287 0.070 0.000 0.928 128 K CB 0.726 33.261 32.500 0.058 0.000 1.214 128 K HN 0.389 nan 8.250 nan 0.000 0.442 129 V N 1.963 121.912 119.914 0.058 0.000 2.588 129 V HA 0.691 4.811 4.120 0.000 0.000 0.304 129 V C -0.480 175.625 176.094 0.019 0.000 1.042 129 V CA -0.861 61.468 62.300 0.047 0.000 0.877 129 V CB 1.650 33.488 31.823 0.026 0.000 0.996 129 V HN 0.824 nan 8.190 nan 0.000 0.425 130 A N 4.092 126.911 122.820 -0.001 0.000 2.556 130 A HA 0.867 5.187 4.320 0.000 0.000 0.294 130 A C -1.021 176.539 177.584 -0.039 0.000 1.091 130 A CA -0.834 51.196 52.037 -0.012 0.000 0.704 130 A CB 2.056 21.052 19.000 -0.006 0.000 1.300 130 A HN 0.748 nan 8.150 nan 0.000 0.406 131 K N 1.100 121.481 120.400 -0.032 0.000 2.244 131 K HA 0.692 5.012 4.320 0.000 0.000 0.260 131 K C -1.741 174.844 176.600 -0.024 0.000 0.951 131 K CA -0.368 55.894 56.287 -0.043 0.000 0.826 131 K CB 1.615 34.098 32.500 -0.028 0.000 1.108 131 K HN 0.455 nan 8.250 nan 0.000 0.433 132 V N 4.252 124.152 119.914 -0.023 0.000 2.588 132 V HA 0.310 4.430 4.120 0.000 0.000 0.304 132 V C -0.707 175.382 176.094 -0.009 0.000 1.042 132 V CA -1.009 61.291 62.300 0.001 0.000 0.877 132 V CB 1.932 33.771 31.823 0.026 0.000 0.996 132 V HN 0.787 nan 8.190 nan 0.000 0.425 133 K N 2.842 123.241 120.400 -0.002 0.000 2.249 133 K HA 0.642 4.962 4.320 0.000 0.000 0.280 133 K C -0.381 176.211 176.600 -0.014 0.000 1.033 133 K CA -0.274 55.995 56.287 -0.029 0.000 0.946 133 K CB 1.623 34.108 32.500 -0.025 0.000 1.005 133 K HN 0.618 nan 8.250 nan 0.000 0.469 134 V N -1.596 118.258 119.914 -0.100 0.000 3.113 134 V HA 0.830 4.950 4.120 0.000 0.000 0.316 134 V C 0.676 176.659 176.094 -0.184 0.000 1.125 134 V CA -0.150 62.102 62.300 -0.080 0.000 1.026 134 V CB 1.288 33.032 31.823 -0.132 0.000 1.080 134 V HN 0.931 nan 8.190 nan 0.000 0.444 135 G N 0.210 108.991 108.800 -0.032 0.000 2.157 135 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 135 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 135 G C 0.238 175.141 174.900 0.004 0.000 0.979 135 G CA 0.516 45.574 45.100 -0.070 0.000 0.650 135 G HN 0.929 nan 8.290 nan 0.000 0.529 136 L N -1.594 119.640 121.223 0.017 0.000 2.269 136 L HA 0.352 4.692 4.340 0.000 0.000 0.200 136 L C 1.863 178.658 176.870 -0.124 0.000 1.069 136 L CA 0.152 54.936 54.840 -0.094 0.000 0.804 136 L CB -0.330 41.616 42.059 -0.188 0.000 0.987 136 L HN 0.203 nan 8.230 nan 0.000 0.468 137 Y N 0.929 121.275 120.300 0.077 0.000 2.230 137 Y HA 0.085 4.635 4.550 0.000 0.000 0.354 137 Y C 0.919 176.895 175.900 0.126 0.000 1.343 137 Y CA -0.485 57.666 58.100 0.085 0.000 1.693 137 Y CB 0.247 38.755 38.460 0.081 0.000 1.553 137 Y HN -0.026 nan 8.280 nan 0.000 0.599 138 E N -0.489 119.895 120.200 0.308 0.000 2.345 138 E HA 0.292 4.642 4.350 0.000 0.000 0.259 138 E C 0.570 177.303 176.600 0.220 0.000 1.117 138 E CA 0.095 56.622 56.400 0.212 0.000 0.913 138 E CB 0.936 30.712 29.700 0.127 0.000 1.057 138 E HN 0.733 nan 8.360 nan 0.000 0.432 139 A N 1.686 124.599 122.820 0.155 0.000 1.933 139 A HA -0.160 4.160 4.320 0.000 0.000 0.218 139 A C 2.104 179.768 177.584 0.134 0.000 1.175 139 A CA 1.280 53.390 52.037 0.122 0.000 0.628 139 A CB -0.566 18.328 19.000 -0.177 0.000 0.814 139 A HN 0.414 nan 8.150 nan 0.000 0.444 140 V N 0.204 120.132 119.914 0.024 0.000 2.295 140 V HA -0.266 3.854 4.120 0.000 0.000 0.246 140 V C 2.671 178.646 176.094 -0.198 0.000 1.049 140 V CA 2.231 64.421 62.300 -0.184 0.000 1.024 140 V CB -0.841 30.801 31.823 -0.301 0.000 0.648 140 V HN 0.641 nan 8.190 nan 0.000 0.447 141 R N 0.152 120.607 120.500 -0.077 0.000 2.080 141 R HA -0.217 4.123 4.340 0.000 0.000 0.236 141 R C 2.106 178.412 176.300 0.010 0.000 1.137 141 R CA 2.369 58.421 56.100 -0.079 0.000 0.943 141 R CB -0.657 29.592 30.300 -0.085 0.000 0.846 141 R HN 0.527 nan 8.270 nan 0.000 0.431 142 D N -0.710 119.799 120.400 0.182 0.000 2.116 142 D HA -0.140 4.500 4.640 0.000 0.000 0.193 142 D C 1.743 178.271 176.300 0.381 0.000 0.998 142 D CA 1.698 55.911 54.000 0.354 0.000 0.836 142 D CB -0.686 40.471 40.800 0.596 0.000 0.951 142 D HN 0.520 nan 8.370 nan 0.000 0.449 143 G N 0.458 109.419 108.800 0.269 0.000 2.418 143 G HA2 -0.241 3.720 3.960 0.000 0.000 0.217 143 G HA3 -0.241 3.720 3.960 0.000 0.000 0.217 143 G C 1.696 176.580 174.900 -0.027 0.000 1.158 143 G CA 0.643 45.657 45.100 -0.144 0.000 0.771 143 G HN 0.208 nan 8.290 nan 0.000 0.545 144 M N -0.059 119.516 119.600 -0.042 0.000 2.175 144 M HA -0.032 4.448 4.480 0.000 0.000 0.264 144 M C 2.654 178.949 176.300 -0.009 0.000 1.063 144 M CA 0.819 56.093 55.300 -0.043 0.000 1.119 144 M CB -0.234 32.272 32.600 -0.157 0.000 1.377 144 M HN 0.110 nan 8.290 nan 0.000 0.415 145 V N -0.365 119.548 119.914 -0.002 0.000 2.358 145 V HA -0.189 3.931 4.120 0.000 0.000 0.246 145 V C 2.334 178.455 176.094 0.045 0.000 1.047 145 V CA 1.382 63.686 62.300 0.006 0.000 1.035 145 V CB -0.426 31.390 31.823 -0.011 0.000 0.658 145 V HN 0.252 nan 8.190 nan 0.000 0.452 146 V N 0.687 120.664 119.914 0.105 0.000 2.332 146 V HA -0.320 3.800 4.120 0.000 0.000 0.248 146 V C 2.341 178.476 176.094 0.067 0.000 1.055 146 V CA 2.482 64.855 62.300 0.122 0.000 1.038 146 V CB -0.910 31.066 31.823 0.255 0.000 0.651 146 V HN 0.675 nan 8.190 nan 0.000 0.450 147 N N -0.104 118.633 118.700 0.062 0.000 2.120 147 N HA -0.183 4.557 4.740 0.000 0.000 0.188 147 N C 1.952 177.493 175.510 0.051 0.000 1.024 147 N CA 1.554 54.663 53.050 0.098 0.000 0.852 147 N CB -0.038 38.514 38.487 0.108 0.000 1.003 147 N HN 0.387 nan 8.380 nan 0.000 0.424 148 L N 1.729 122.966 121.223 0.023 0.000 2.012 148 L HA -0.129 4.211 4.340 0.000 0.000 0.210 148 L C 2.315 179.156 176.870 -0.047 0.000 1.073 148 L CA 1.360 56.195 54.840 -0.008 0.000 0.748 148 L CB -0.624 41.427 42.059 -0.013 0.000 0.891 148 L HN 0.195 nan 8.230 nan 0.000 0.431 149 L N -1.398 119.800 121.223 -0.041 0.000 2.017 149 L HA -0.257 4.083 4.340 0.000 0.000 0.208 149 L C 2.509 179.303 176.870 -0.126 0.000 1.073 149 L CA 1.446 56.248 54.840 -0.062 0.000 0.745 149 L CB -0.662 41.379 42.059 -0.030 0.000 0.894 149 L HN 0.304 nan 8.230 nan 0.000 0.432 150 L N -0.453 120.678 121.223 -0.154 0.000 2.046 150 L HA -0.223 4.117 4.340 0.000 0.000 0.208 150 L C 2.568 179.084 176.870 -0.589 0.000 1.077 150 L CA 1.341 55.992 54.840 -0.314 0.000 0.747 150 L CB -0.514 41.404 42.059 -0.236 0.000 0.896 150 L HN 0.327 nan 8.230 nan 0.000 0.432 151 E N 0.327 120.205 120.200 -0.536 0.000 2.106 151 E HA -0.201 4.149 4.350 0.000 0.000 0.192 151 E C 2.229 178.664 176.600 -0.275 0.000 0.984 151 E CA 1.036 57.116 56.400 -0.534 0.000 0.806 151 E CB 0.043 29.663 29.700 -0.133 0.000 0.750 151 E HN 0.449 nan 8.360 nan 0.000 0.458 152 A N 0.418 123.129 122.820 -0.182 0.000 1.930 152 A HA 0.009 4.329 4.320 0.000 0.000 0.217 152 A C 1.115 178.630 177.584 -0.116 0.000 1.175 152 A CA 0.785 52.754 52.037 -0.113 0.000 0.627 152 A CB 0.025 18.978 19.000 -0.079 0.000 0.815 152 A HN 0.242 nan 8.150 nan 0.000 0.443 153 I N -0.348 120.132 120.570 -0.149 0.000 2.521 153 I HA 0.250 4.420 4.170 0.000 0.000 0.277 153 I C -2.081 173.939 176.117 -0.161 0.000 1.054 153 I CA -1.821 59.406 61.300 -0.121 0.000 1.117 153 I CB 2.381 40.327 38.000 -0.091 0.000 1.217 153 I HN -0.042 nan 8.210 nan 0.000 0.469 154 P HA -0.167 nan 4.420 nan 0.000 0.219 154 P C 0.569 177.791 177.300 -0.129 0.000 1.146 154 P CA 1.365 64.379 63.100 -0.143 0.000 0.808 154 P CB 0.028 31.680 31.700 -0.079 0.000 0.779 155 D N -1.702 118.642 120.400 -0.093 0.000 2.424 155 D HA 0.057 4.697 4.640 0.000 0.000 0.220 155 D C 0.304 176.560 176.300 -0.072 0.000 1.150 155 D CA -0.501 53.468 54.000 -0.051 0.000 0.831 155 D CB -0.641 40.176 40.800 0.028 0.000 0.981 155 D HN 0.085 nan 8.370 nan 0.000 0.500 156 L N 1.587 122.709 121.223 -0.169 0.000 2.371 156 L HA 0.300 4.640 4.340 0.000 0.000 0.272 156 L C -0.746 175.903 176.870 -0.368 0.000 1.124 156 L CA -0.114 54.639 54.840 -0.145 0.000 0.816 156 L CB 0.741 42.727 42.059 -0.121 0.000 1.129 156 L HN 0.028 nan 8.230 nan 0.000 0.448 157 H N 6.431 125.480 119.070 -0.036 0.000 2.589 157 H HA 0.407 4.963 4.556 0.000 0.000 0.335 157 H C -0.996 174.291 175.328 -0.069 0.000 1.019 157 H CA -0.627 55.395 56.048 -0.042 0.000 1.213 157 H CB 1.624 31.364 29.762 -0.037 0.000 1.472 157 H HN 0.537 nan 8.280 nan 0.000 0.508 158 L N 3.619 124.836 121.223 -0.010 0.000 2.317 158 L HA 0.463 4.803 4.340 0.000 0.000 0.281 158 L C 0.237 177.008 176.870 -0.164 0.000 1.024 158 L CA -0.700 54.106 54.840 -0.056 0.000 0.810 158 L CB 1.594 43.642 42.059 -0.018 0.000 1.240 158 L HN 0.410 nan 8.230 nan 0.000 0.427 159 R N 3.938 124.291 120.500 -0.245 0.000 2.294 159 R HA 0.679 5.020 4.340 0.000 0.000 0.319 159 R C -1.101 175.060 176.300 -0.232 0.000 0.984 159 R CA -0.549 55.258 56.100 -0.487 0.000 0.861 159 R CB 1.449 31.368 30.300 -0.635 0.000 1.104 159 R HN 0.460 nan 8.270 nan 0.000 0.451 160 L N 1.301 122.420 121.223 -0.174 0.000 2.322 160 L HA 0.513 4.853 4.340 0.000 0.000 0.269 160 L C -0.540 176.296 176.870 -0.056 0.000 1.012 160 L CA -0.894 53.900 54.840 -0.076 0.000 0.815 160 L CB 1.838 43.870 42.059 -0.044 0.000 1.295 160 L HN 0.491 nan 8.230 nan 0.000 0.438 161 D N 0.372 120.709 120.400 -0.106 0.000 2.602 161 D HA 0.435 5.075 4.640 0.000 0.000 0.245 161 D C -0.022 176.121 176.300 -0.261 0.000 1.325 161 D CA -0.341 53.582 54.000 -0.127 0.000 0.952 161 D CB 2.245 43.014 40.800 -0.051 0.000 1.317 161 D HN 0.563 nan 8.370 nan 0.000 0.577 162 A N 3.492 126.062 122.820 -0.416 0.000 2.195 162 A HA 0.095 4.416 4.320 0.000 0.000 0.210 162 A C 0.876 178.200 177.584 -0.433 0.000 1.165 162 A CA 0.009 51.660 52.037 -0.643 0.000 0.806 162 A CB -0.198 18.064 19.000 -1.230 0.000 0.847 162 A HN 0.696 nan 8.150 nan 0.000 0.482 163 N N 0.091 118.639 118.700 -0.254 0.000 2.727 163 N HA -0.203 4.537 4.740 0.000 0.000 0.249 163 N C -0.233 175.174 175.510 -0.173 0.000 1.048 163 N CA 1.170 54.125 53.050 -0.158 0.000 0.714 163 N CB -1.125 37.294 38.487 -0.114 0.000 0.959 163 N HN 0.720 nan 8.380 nan 0.000 0.544 164 R N -3.291 117.090 120.500 -0.200 0.000 3.651 164 R HA -0.288 4.052 4.340 0.000 0.000 0.292 164 R C 1.279 177.482 176.300 -0.161 0.000 1.161 164 R CA 0.855 56.869 56.100 -0.143 0.000 0.787 164 R CB -1.945 28.315 30.300 -0.066 0.000 1.249 164 R HN 0.514 nan 8.270 nan 0.000 0.476 165 A N -0.155 122.477 122.820 -0.313 0.000 1.929 165 A HA -0.079 4.241 4.320 0.000 0.000 0.216 165 A C 0.634 178.212 177.584 -0.010 0.000 1.176 165 A CA 0.820 52.710 52.037 -0.245 0.000 0.628 165 A CB -0.033 18.702 19.000 -0.442 0.000 0.816 165 A HN 0.366 nan 8.150 nan 0.000 0.444 166 W N 0.559 121.819 121.300 -0.067 0.000 2.448 166 W HA 0.492 5.153 4.660 0.000 0.000 0.339 166 W C 0.557 177.068 176.519 -0.014 0.000 1.124 166 W CA -0.526 56.793 57.345 -0.043 0.000 1.262 166 W CB 0.132 29.543 29.460 -0.082 0.000 1.251 166 W HN 0.223 nan 8.180 nan 0.000 0.597 167 T N -1.194 113.510 114.554 0.249 0.000 2.847 167 T HA 0.254 4.604 4.350 0.000 0.000 0.279 167 T C -1.758 173.035 174.700 0.155 0.000 0.984 167 T CA -1.534 60.659 62.100 0.154 0.000 0.988 167 T CB 1.505 70.435 68.868 0.103 0.000 1.040 167 T HN 0.009 nan 8.240 nan 0.000 0.528 168 P HA -0.026 nan 4.420 nan 0.000 0.216 168 P C 1.689 179.057 177.300 0.112 0.000 1.150 168 P CA 0.695 63.885 63.100 0.150 0.000 0.843 168 P CB -0.010 31.763 31.700 0.122 0.000 0.787 169 L N -0.794 120.470 121.223 0.068 0.000 2.056 169 L HA -0.166 4.174 4.340 0.000 0.000 0.207 169 L C 2.277 179.138 176.870 -0.015 0.000 1.078 169 L CA 1.705 56.565 54.840 0.032 0.000 0.749 169 L CB -0.363 41.712 42.059 0.026 0.000 0.901 169 L HN -0.085 nan 8.230 nan 0.000 0.433 170 K N -0.644 119.723 120.400 -0.055 0.000 2.057 170 K HA -0.129 4.191 4.320 0.000 0.000 0.207 170 K C 1.984 178.280 176.600 -0.507 0.000 1.049 170 K CA 1.215 57.353 56.287 -0.249 0.000 0.931 170 K CB -0.476 31.876 32.500 -0.247 0.000 0.714 170 K HN 0.437 nan 8.250 nan 0.000 0.440 171 G N 1.204 109.831 108.800 -0.289 0.000 2.442 171 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 171 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 171 G C 1.348 176.361 174.900 0.188 0.000 1.141 171 G CA 0.653 45.685 45.100 -0.114 0.000 0.763 171 G HN 0.315 nan 8.290 nan 0.000 0.554 172 Q N -0.636 119.233 119.800 0.114 0.000 2.079 172 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 172 Q C 3.175 179.174 176.000 -0.001 0.000 0.974 172 Q CA 1.962 57.801 55.803 0.060 0.000 0.840 172 Q CB -0.348 28.405 28.738 0.025 0.000 0.898 172 Q HN 0.635 nan 8.270 nan 0.000 0.430 173 Q N 0.410 120.195 119.800 -0.026 0.000 2.119 173 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 173 Q C 1.666 177.703 176.000 0.062 0.000 0.972 173 Q CA 1.626 57.436 55.803 0.012 0.000 0.847 173 Q CB -1.121 27.627 28.738 0.015 0.000 0.903 173 Q HN 0.552 nan 8.270 nan 0.000 0.433 174 F N 1.387 121.221 119.950 -0.193 0.000 2.051 174 F HA 0.024 4.551 4.527 0.000 0.000 0.296 174 F C 2.561 178.387 175.800 0.043 0.000 1.122 174 F CA 1.914 59.832 58.000 -0.136 0.000 1.201 174 F CB -0.607 38.048 39.000 -0.576 0.000 0.978 174 F HN 0.301 nan 8.300 nan 0.000 0.472 175 A N 0.275 123.048 122.820 -0.077 0.000 1.940 175 A HA -0.251 4.069 4.320 0.000 0.000 0.219 175 A C 2.300 179.729 177.584 -0.259 0.000 1.176 175 A CA 1.855 53.788 52.037 -0.172 0.000 0.631 175 A CB -0.977 18.034 19.000 0.019 0.000 0.814 175 A HN 0.542 nan 8.150 nan 0.000 0.446 176 K N -1.525 118.724 120.400 -0.250 0.000 2.160 176 K HA -0.195 4.125 4.320 0.000 0.000 0.206 176 K C 1.367 177.642 176.600 -0.542 0.000 1.047 176 K CA 1.810 57.866 56.287 -0.386 0.000 0.930 176 K CB -0.310 31.912 32.500 -0.464 0.000 0.720 176 K HN 0.621 nan 8.250 nan 0.000 0.450 177 Y N -0.211 119.958 120.300 -0.218 0.000 2.546 177 Y HA 0.040 4.591 4.550 0.000 0.000 0.287 177 Y C 0.159 175.937 175.900 -0.203 0.000 1.158 177 Y CA -0.195 57.789 58.100 -0.193 0.000 1.307 177 Y CB 0.664 39.020 38.460 -0.173 0.000 1.036 177 Y HN -0.225 nan 8.280 nan 0.000 0.532 178 V N 1.261 121.057 119.914 -0.197 0.000 2.350 178 V HA 0.062 4.182 4.120 0.000 0.000 0.276 178 V C -0.104 175.913 176.094 -0.129 0.000 1.028 178 V CA -1.354 60.867 62.300 -0.132 0.000 0.860 178 V CB 0.887 32.606 31.823 -0.175 0.000 0.990 178 V HN 0.226 nan 8.190 nan 0.000 0.453 179 N N 6.426 125.048 118.700 -0.130 0.000 2.359 179 N HA 0.028 4.768 4.740 0.000 0.000 0.261 179 N C -1.564 173.772 175.510 -0.289 0.000 1.267 179 N CA -0.944 51.924 53.050 -0.304 0.000 0.864 179 N CB 1.154 39.236 38.487 -0.675 0.000 1.063 179 N HN 0.346 nan 8.380 nan 0.000 0.474 180 P HA -0.138 nan 4.420 nan 0.000 0.219 180 P C 0.147 177.349 177.300 -0.162 0.000 1.146 180 P CA 1.054 64.056 63.100 -0.163 0.000 0.808 180 P CB 0.203 31.819 31.700 -0.139 0.000 0.779 181 D N -2.127 118.109 120.400 -0.274 0.000 2.350 181 D HA -0.114 4.526 4.640 0.000 0.000 0.216 181 D C 0.989 177.244 176.300 -0.076 0.000 0.968 181 D CA 1.075 54.945 54.000 -0.217 0.000 0.894 181 D CB -0.110 40.522 40.800 -0.279 0.000 0.909 181 D HN 0.283 nan 8.370 nan 0.000 0.520 182 Y N 0.092 120.373 120.300 -0.032 0.000 2.462 182 Y HA 0.239 4.789 4.550 0.000 0.000 0.253 182 Y C 2.087 177.974 175.900 -0.021 0.000 1.095 182 Y CA -0.553 57.527 58.100 -0.034 0.000 1.283 182 Y CB -0.235 38.201 38.460 -0.039 0.000 1.138 182 Y HN -0.169 nan 8.280 nan 0.000 0.522 183 R N 1.004 121.567 120.500 0.104 0.000 2.154 183 R HA -0.198 4.142 4.340 0.000 0.000 0.248 183 R C 1.552 177.909 176.300 0.096 0.000 1.155 183 R CA 1.792 57.944 56.100 0.087 0.000 0.979 183 R CB -0.502 29.818 30.300 0.034 0.000 0.869 183 R HN 0.474 nan 8.270 nan 0.000 0.452 184 D N 0.186 120.637 120.400 0.084 0.000 2.263 184 D HA -0.185 4.456 4.640 0.000 0.000 0.208 184 D C 1.243 177.607 176.300 0.106 0.000 0.971 184 D CA 1.009 55.064 54.000 0.091 0.000 0.867 184 D CB -0.292 40.558 40.800 0.082 0.000 0.929 184 D HN 0.223 nan 8.370 nan 0.000 0.492 185 R N -0.102 120.436 120.500 0.064 0.000 2.310 185 R HA 0.283 4.623 4.340 0.000 0.000 0.202 185 R C 0.425 176.735 176.300 0.016 0.000 0.933 185 R CA -0.162 55.918 56.100 -0.032 0.000 1.054 185 R CB 0.257 30.414 30.300 -0.237 0.000 0.985 185 R HN 0.231 nan 8.270 nan 0.000 0.489 186 I N 1.517 122.137 120.570 0.082 0.000 2.278 186 I HA 0.037 4.207 4.170 0.000 0.000 0.296 186 I C 1.455 177.620 176.117 0.079 0.000 1.121 186 I CA -0.304 61.048 61.300 0.087 0.000 1.267 186 I CB 1.271 39.369 38.000 0.164 0.000 1.447 186 I HN 0.131 nan 8.210 nan 0.000 0.509 187 A N 7.677 130.505 122.820 0.014 0.000 1.892 187 A HA -0.120 4.200 4.320 0.000 0.000 0.218 187 A C 0.632 178.274 177.584 0.097 0.000 1.188 187 A CA 1.707 53.755 52.037 0.018 0.000 0.631 187 A CB -0.249 18.673 19.000 -0.130 0.000 0.822 187 A HN 0.728 nan 8.150 nan 0.000 0.447 188 F N -5.305 114.691 119.950 0.077 0.000 2.725 188 F HA 0.608 5.135 4.527 0.000 0.000 0.309 188 F C -1.295 174.529 175.800 0.040 0.000 1.132 188 F CA -1.450 56.579 58.000 0.049 0.000 0.957 188 F CB 1.001 40.005 39.000 0.007 0.000 1.286 188 F HN -0.032 nan 8.300 nan 0.000 0.440 189 L N 2.859 124.263 121.223 0.303 0.000 2.318 189 L HA 0.490 4.830 4.340 0.000 0.000 0.277 189 L C -0.578 176.343 176.870 0.086 0.000 1.008 189 L CA -0.376 54.552 54.840 0.147 0.000 0.846 189 L CB 1.196 43.327 42.059 0.119 0.000 1.220 189 L HN 0.771 nan 8.230 nan 0.000 0.423 190 E N 5.019 125.287 120.200 0.114 0.000 2.376 190 E HA 0.014 4.364 4.350 0.000 0.000 0.266 190 E C -0.265 176.265 176.600 -0.117 0.000 1.009 190 E CA -0.196 56.208 56.400 0.007 0.000 0.902 190 E CB 0.335 30.062 29.700 0.045 0.000 0.972 190 E HN 0.430 nan 8.360 nan 0.000 0.439 191 E N 1.827 121.970 120.200 -0.096 0.000 2.149 191 E HA -0.197 4.154 4.350 0.000 0.000 0.191 191 E C -1.803 174.678 176.600 -0.198 0.000 1.384 191 E CA 0.147 56.517 56.400 -0.050 0.000 0.698 191 E CB -0.824 28.881 29.700 0.009 0.000 1.086 191 E HN 0.522 nan 8.360 nan 0.000 0.338 192 P HA -0.172 nan 4.420 nan 0.000 0.214 192 P C 0.850 177.994 177.300 -0.260 0.000 1.163 192 P CA 1.189 64.023 63.100 -0.443 0.000 0.889 192 P CB 0.213 31.531 31.700 -0.637 0.000 0.790 193 C N -0.823 118.433 119.300 -0.074 0.000 2.345 193 C HA 0.320 4.780 4.460 0.000 0.000 0.370 193 C C 2.228 177.240 174.990 0.037 0.000 1.209 193 C CA -0.657 58.384 59.018 0.039 0.000 2.133 193 C CB 1.086 28.894 27.740 0.113 0.000 2.293 193 C HN 0.157 nan 8.230 nan 0.000 0.544 194 K N 0.139 120.572 120.400 0.055 0.000 2.103 194 K HA -0.114 4.207 4.320 0.000 0.000 0.207 194 K C 0.899 177.524 176.600 0.041 0.000 1.048 194 K CA 1.626 57.935 56.287 0.037 0.000 0.930 194 K CB -0.169 32.358 32.500 0.045 0.000 0.716 194 K HN 0.920 nan 8.250 nan 0.000 0.444 195 T N -2.899 111.696 114.554 0.068 0.000 2.908 195 T HA 0.327 4.678 4.350 0.000 0.000 0.290 195 T C 0.603 175.375 174.700 0.119 0.000 1.034 195 T CA -1.012 61.128 62.100 0.067 0.000 1.010 195 T CB 2.325 71.227 68.868 0.056 0.000 1.068 195 T HN -0.041 nan 8.240 nan 0.000 0.481 196 R N 0.605 121.160 120.500 0.091 0.000 2.096 196 R HA -0.066 4.274 4.340 0.000 0.000 0.235 196 R C 1.453 177.892 176.300 0.231 0.000 1.127 196 R CA 1.590 57.787 56.100 0.162 0.000 0.968 196 R CB -0.306 29.903 30.300 -0.151 0.000 0.861 196 R HN 0.671 nan 8.270 nan 0.000 0.440 197 D N 0.752 121.230 120.400 0.130 0.000 2.123 197 D HA -0.145 4.496 4.640 0.000 0.000 0.196 197 D C 1.398 177.797 176.300 0.166 0.000 0.992 197 D CA 1.266 55.346 54.000 0.133 0.000 0.833 197 D CB -0.257 40.591 40.800 0.081 0.000 0.954 197 D HN 0.123 nan 8.370 nan 0.000 0.455 198 D N -0.189 120.305 120.400 0.157 0.000 2.178 198 D HA -0.043 4.597 4.640 0.000 0.000 0.202 198 D C 2.093 178.530 176.300 0.228 0.000 0.974 198 D CA 0.579 54.682 54.000 0.172 0.000 0.841 198 D CB -0.180 40.707 40.800 0.145 0.000 0.953 198 D HN 0.015 nan 8.370 nan 0.000 0.478 199 S N 0.294 116.141 115.700 0.245 0.000 2.382 199 S HA -0.093 4.377 4.470 0.000 0.000 0.228 199 S C 1.890 176.653 174.600 0.271 0.000 1.027 199 S CA 0.700 59.043 58.200 0.239 0.000 0.991 199 S CB 0.045 63.381 63.200 0.226 0.000 0.823 199 S HN 0.271 nan 8.310 nan 0.000 0.469 200 R N 1.120 121.803 120.500 0.305 0.000 2.092 200 R HA 0.020 4.360 4.340 0.000 0.000 0.231 200 R C 2.573 178.989 176.300 0.194 0.000 1.119 200 R CA 1.188 57.438 56.100 0.249 0.000 0.970 200 R CB -0.458 30.005 30.300 0.273 0.000 0.864 200 R HN 0.407 nan 8.270 nan 0.000 0.440 201 A N 0.961 123.899 122.820 0.196 0.000 1.898 201 A HA -0.190 4.130 4.320 0.000 0.000 0.216 201 A C 1.948 179.633 177.584 0.168 0.000 1.181 201 A CA 1.039 53.169 52.037 0.154 0.000 0.620 201 A CB -0.656 18.429 19.000 0.142 0.000 0.819 201 A HN 0.376 nan 8.150 nan 0.000 0.442 202 F N 1.198 121.203 119.950 0.091 0.000 2.065 202 F HA -0.202 4.326 4.527 0.000 0.000 0.298 202 F C 2.495 178.344 175.800 0.081 0.000 1.112 202 F CA 1.718 59.776 58.000 0.098 0.000 1.212 202 F CB -0.449 38.634 39.000 0.137 0.000 0.975 202 F HN 0.255 nan 8.300 nan 0.000 0.476 203 A N 0.561 123.520 122.820 0.231 0.000 1.877 203 A HA -0.166 4.154 4.320 0.000 0.000 0.216 203 A C 2.388 179.958 177.584 -0.023 0.000 1.186 203 A CA 2.707 54.797 52.037 0.088 0.000 0.620 203 A CB -1.508 17.571 19.000 0.132 0.000 0.822 203 A HN 0.492 nan 8.150 nan 0.000 0.443 204 R N 0.017 120.528 120.500 0.018 0.000 2.092 204 R HA -0.087 4.253 4.340 0.000 0.000 0.231 204 R C 1.914 178.189 176.300 -0.043 0.000 1.119 204 R CA 1.910 58.010 56.100 0.001 0.000 0.970 204 R CB -1.180 29.138 30.300 0.030 0.000 0.864 204 R HN 0.802 nan 8.270 nan 0.000 0.440 205 E N -0.145 120.014 120.200 -0.068 0.000 2.122 205 E HA -0.082 4.268 4.350 0.000 0.000 0.190 205 E C 2.249 178.756 176.600 -0.154 0.000 0.977 205 E CA 1.576 57.922 56.400 -0.089 0.000 0.820 205 E CB 0.213 29.878 29.700 -0.059 0.000 0.770 205 E HN 0.754 nan 8.360 nan 0.000 0.462 206 T N -3.319 111.065 114.554 -0.283 0.000 3.057 206 T HA 0.202 4.552 4.350 0.000 0.000 0.254 206 T C 1.632 176.201 174.700 -0.218 0.000 1.094 206 T CA 0.537 62.440 62.100 -0.327 0.000 1.088 206 T CB 0.565 69.049 68.868 -0.639 0.000 0.934 206 T HN 0.255 nan 8.240 nan 0.000 0.497 207 G N 1.454 110.154 108.800 -0.166 0.000 2.162 207 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 207 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 207 G C 0.022 174.897 174.900 -0.041 0.000 0.976 207 G CA 0.164 45.217 45.100 -0.079 0.000 0.655 207 G HN 0.662 nan 8.290 nan 0.000 0.533 208 I N 1.793 122.317 120.570 -0.077 0.000 2.325 208 I HA 0.516 4.686 4.170 0.000 0.000 0.291 208 I C 1.148 177.357 176.117 0.154 0.000 1.019 208 I CA -0.341 61.005 61.300 0.076 0.000 1.302 208 I CB 1.375 39.483 38.000 0.181 0.000 1.401 208 I HN 0.306 nan 8.210 nan 0.000 0.485 209 A N 8.056 130.970 122.820 0.157 0.000 2.531 209 A HA 0.397 4.717 4.320 0.000 0.000 0.236 209 A C -0.041 177.654 177.584 0.186 0.000 1.062 209 A CA 0.081 52.208 52.037 0.150 0.000 0.760 209 A CB 0.058 19.151 19.000 0.156 0.000 0.995 209 A HN 0.770 nan 8.150 nan 0.000 0.501 210 I N -1.383 119.230 120.570 0.071 0.000 3.133 210 I HA 0.949 5.119 4.170 0.000 0.000 0.311 210 I C -0.061 175.933 176.117 -0.204 0.000 1.072 210 I CA -1.105 60.176 61.300 -0.031 0.000 1.015 210 I CB 2.315 40.219 38.000 -0.160 0.000 1.233 210 I HN 0.729 nan 8.210 nan 0.000 0.473 211 A N 1.542 124.172 122.820 -0.316 0.000 2.556 211 A HA 0.737 5.058 4.320 0.000 0.000 0.294 211 A C -2.083 175.242 177.584 -0.431 0.000 1.091 211 A CA -0.608 51.159 52.037 -0.449 0.000 0.704 211 A CB 0.906 19.552 19.000 -0.589 0.000 1.300 211 A HN 0.826 nan 8.150 nan 0.000 0.406 212 W N 0.352 121.591 121.300 -0.102 0.000 2.570 212 W HA 0.586 5.247 4.660 0.000 0.000 0.337 212 W C 0.347 176.758 176.519 -0.179 0.000 1.067 212 W CA -0.090 57.190 57.345 -0.108 0.000 1.229 212 W CB 1.689 31.101 29.460 -0.080 0.000 1.355 212 W HN 0.921 nan 8.180 nan 0.000 0.555 213 D N -0.299 120.166 120.400 0.109 0.000 2.880 213 D HA -0.053 4.587 4.640 0.000 0.000 0.168 213 D C 1.444 177.705 176.300 -0.065 0.000 1.452 213 D CA 0.346 54.337 54.000 -0.016 0.000 1.553 213 D CB -0.198 40.601 40.800 -0.002 0.000 1.386 213 D HN 0.473 nan 8.370 nan 0.000 0.208 214 E N 0.293 120.482 120.200 -0.019 0.000 2.114 214 E HA -0.153 4.197 4.350 0.000 0.000 0.199 214 E C 1.968 178.486 176.600 -0.138 0.000 1.008 214 E CA 1.573 57.948 56.400 -0.042 0.000 0.810 214 E CB -0.022 29.668 29.700 -0.018 0.000 0.739 214 E HN 0.140 nan 8.360 nan 0.000 0.456 215 S N 0.677 116.283 115.700 -0.158 0.000 2.402 215 S HA -0.173 4.297 4.470 0.000 0.000 0.233 215 S C 1.801 176.041 174.600 -0.600 0.000 1.030 215 S CA 0.769 58.791 58.200 -0.297 0.000 1.003 215 S CB -0.156 62.816 63.200 -0.380 0.000 0.813 215 S HN 0.124 nan 8.310 nan 0.000 0.477 216 L N 0.690 121.403 121.223 -0.850 0.000 2.191 216 L HA -0.019 4.322 4.340 0.000 0.000 0.212 216 L C 2.172 178.710 176.870 -0.554 0.000 1.103 216 L CA 1.508 55.610 54.840 -1.229 0.000 0.769 216 L CB -0.302 41.294 42.059 -0.772 0.000 0.908 216 L HN 0.086 nan 8.230 nan 0.000 0.438 217 R N -1.003 119.315 120.500 -0.303 0.000 2.312 217 R HA 0.123 4.463 4.340 0.000 0.000 0.205 217 R C 0.258 176.500 176.300 -0.097 0.000 0.904 217 R CA -0.010 56.004 56.100 -0.145 0.000 1.052 217 R CB 0.065 30.315 30.300 -0.083 0.000 1.014 217 R HN 0.357 nan 8.270 nan 0.000 0.503 218 E N 1.555 121.688 120.200 -0.111 0.000 2.366 218 E HA 0.118 4.468 4.350 0.000 0.000 0.266 218 E C -2.258 174.331 176.600 -0.018 0.000 1.051 218 E CA -2.038 54.325 56.400 -0.061 0.000 0.884 218 E CB 0.401 30.058 29.700 -0.070 0.000 1.006 218 E HN -0.059 nan 8.360 nan 0.000 0.417 219 P HA 0.028 nan 4.420 nan 0.000 0.271 219 P C -0.663 176.632 177.300 -0.008 0.000 1.216 219 P CA 0.203 63.299 63.100 -0.006 0.000 0.776 219 P CB 0.434 32.126 31.700 -0.014 0.000 0.881 220 D N -1.347 119.052 120.400 -0.002 0.000 2.876 220 D HA -0.207 4.434 4.640 0.000 0.000 0.196 220 D C 0.014 176.277 176.300 -0.062 0.000 1.014 220 D CA 0.671 54.652 54.000 -0.031 0.000 1.012 220 D CB -2.168 38.603 40.800 -0.049 0.000 1.080 220 D HN 0.423 nan 8.370 nan 0.000 0.438 221 F N 1.511 121.359 119.950 -0.169 0.000 2.602 221 F HA 0.316 4.843 4.527 0.000 0.000 0.367 221 F C 0.444 176.102 175.800 -0.237 0.000 1.126 221 F CA 0.591 58.432 58.000 -0.264 0.000 1.321 221 F CB 0.494 39.297 39.000 -0.328 0.000 1.094 221 F HN 0.061 nan 8.300 nan 0.000 0.594 222 A N 5.907 127.965 122.820 -1.269 0.000 2.422 222 A HA 0.589 4.910 4.320 0.000 0.000 0.302 222 A C -1.501 175.370 177.584 -1.188 0.000 1.041 222 A CA -0.664 50.876 52.037 -0.829 0.000 0.708 222 A CB 0.447 19.200 19.000 -0.411 0.000 1.257 222 A HN 0.638 nan 8.150 nan 0.000 0.414 223 F N 1.636 121.328 119.950 -0.430 0.000 2.502 223 F HA 0.439 4.966 4.527 0.001 0.000 0.371 223 F C 0.584 176.310 175.800 -0.125 0.000 1.083 223 F CA 0.693 58.599 58.000 -0.155 0.000 1.174 223 F CB 1.173 40.208 39.000 0.058 0.000 1.096 223 F HN 0.390 nan 8.300 nan 0.000 0.545 224 V N 3.208 123.140 119.914 0.030 0.000 3.012 224 V HA 0.806 4.926 4.120 0.000 0.000 0.307 224 V C -0.932 175.235 176.094 0.121 0.000 1.166 224 V CA -1.010 61.323 62.300 0.056 0.000 0.974 224 V CB 1.932 33.741 31.823 -0.023 0.000 1.040 224 V HN 0.833 nan 8.190 nan 0.000 0.428 225 A N 4.434 127.314 122.820 0.100 0.000 2.492 225 A HA 0.678 4.999 4.320 0.000 0.000 0.254 225 A C -0.116 177.525 177.584 0.096 0.000 1.091 225 A CA 0.131 52.228 52.037 0.100 0.000 0.768 225 A CB -0.165 18.880 19.000 0.074 0.000 1.028 225 A HN 0.907 nan 8.150 nan 0.000 0.498 226 E N 1.805 122.073 120.200 0.113 0.000 2.290 226 E HA 0.240 4.590 4.350 0.000 0.000 0.274 226 E C -0.951 175.703 176.600 0.090 0.000 0.889 226 E CA -0.743 55.726 56.400 0.116 0.000 0.760 226 E CB 1.740 31.555 29.700 0.191 0.000 1.206 226 E HN 0.782 nan 8.360 nan 0.000 0.419 227 E N 1.046 121.289 120.200 0.072 0.000 2.465 227 E HA 0.047 4.398 4.350 0.000 0.000 0.260 227 E C 0.764 177.395 176.600 0.051 0.000 0.980 227 E CA 1.439 57.871 56.400 0.055 0.000 0.927 227 E CB 0.307 30.034 29.700 0.044 0.000 0.934 227 E HN 0.824 nan 8.360 nan 0.000 0.459 228 G N 2.778 111.602 108.800 0.039 0.000 2.225 228 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 228 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 228 G C 0.193 175.096 174.900 0.004 0.000 0.988 228 G CA 0.170 45.289 45.100 0.032 0.000 0.625 228 G HN 0.515 nan 8.290 nan 0.000 0.527 229 V N 2.203 122.110 119.914 -0.012 0.000 2.408 229 V HA 0.461 4.581 4.120 0.000 0.000 0.267 229 V C 1.327 177.404 176.094 -0.029 0.000 1.047 229 V CA -0.086 62.156 62.300 -0.096 0.000 0.937 229 V CB 1.337 33.118 31.823 -0.071 0.000 0.999 229 V HN 0.339 nan 8.190 nan 0.000 0.472 230 R N 2.974 123.450 120.500 -0.041 0.000 2.344 230 R HA 0.552 4.893 4.340 0.000 0.000 0.209 230 R C 0.281 176.580 176.300 -0.003 0.000 0.886 230 R CA 0.539 56.654 56.100 0.024 0.000 1.040 230 R CB 1.149 31.503 30.300 0.090 0.000 1.114 230 R HN 0.694 nan 8.270 nan 0.000 0.547 231 A N 0.602 123.351 122.820 -0.117 0.000 2.602 231 A HA 0.629 4.950 4.320 0.000 0.000 0.290 231 A C -1.083 176.379 177.584 -0.203 0.000 1.114 231 A CA -0.607 51.310 52.037 -0.200 0.000 0.683 231 A CB 1.617 20.320 19.000 -0.495 0.000 1.281 231 A HN -0.055 nan 8.150 nan 0.000 0.416 232 V N -1.653 118.189 119.914 -0.119 0.000 2.789 232 V HA 0.853 4.973 4.120 0.000 0.000 0.311 232 V C -0.855 175.173 176.094 -0.111 0.000 1.073 232 V CA -0.793 61.492 62.300 -0.024 0.000 0.921 232 V CB 1.388 33.343 31.823 0.221 0.000 1.009 232 V HN 0.859 nan 8.190 nan 0.000 0.426 233 V N 5.425 125.273 119.914 -0.110 0.000 2.328 233 V HA 0.503 4.623 4.120 0.000 0.000 0.278 233 V C -0.108 175.946 176.094 -0.067 0.000 1.021 233 V CA -0.194 62.046 62.300 -0.100 0.000 0.838 233 V CB 1.114 32.879 31.823 -0.097 0.000 0.999 233 V HN 0.791 nan 8.190 nan 0.000 0.447 234 I N 5.436 125.975 120.570 -0.052 0.000 2.328 234 I HA 0.390 4.560 4.170 0.000 0.000 0.287 234 I C 0.195 176.260 176.117 -0.087 0.000 1.012 234 I CA -0.387 60.880 61.300 -0.056 0.000 1.195 234 I CB 1.201 39.179 38.000 -0.036 0.000 1.350 234 I HN 0.460 nan 8.210 nan 0.000 0.464 235 K N 8.030 128.362 120.400 -0.113 0.000 2.300 235 K HA 0.284 4.604 4.320 0.000 0.000 0.264 235 K C -1.890 174.568 176.600 -0.237 0.000 1.083 235 K CA -1.526 54.664 56.287 -0.161 0.000 0.958 235 K CB 1.203 33.613 32.500 -0.149 0.000 1.318 235 K HN 0.220 nan 8.250 nan 0.000 0.448 236 P HA -0.225 nan 4.420 nan 0.000 0.216 236 P C 1.024 177.910 177.300 -0.691 0.000 1.157 236 P CA 1.431 64.166 63.100 -0.609 0.000 0.880 236 P CB 0.250 31.361 31.700 -0.982 0.000 0.791 237 T N -0.640 113.503 114.554 -0.684 0.000 2.803 237 T HA -0.082 4.268 4.350 0.000 0.000 0.269 237 T C 1.433 176.054 174.700 -0.133 0.000 1.052 237 T CA 1.021 62.919 62.100 -0.336 0.000 1.136 237 T CB -0.679 68.084 68.868 -0.174 0.000 0.864 237 T HN 0.113 nan 8.240 nan 0.000 0.467 238 L N 0.239 121.380 121.223 -0.137 0.000 2.592 238 L HA 0.132 4.473 4.340 0.000 0.000 0.227 238 L C 2.269 179.111 176.870 -0.047 0.000 1.127 238 L CA 0.495 55.302 54.840 -0.056 0.000 0.884 238 L CB -0.237 41.800 42.059 -0.037 0.000 1.065 238 L HN 0.210 nan 8.230 nan 0.000 0.457 239 T N -0.935 113.576 114.554 -0.071 0.000 3.044 239 T HA 0.442 4.792 4.350 0.000 0.000 0.237 239 T C 0.952 175.659 174.700 0.012 0.000 1.001 239 T CA 0.776 62.856 62.100 -0.034 0.000 1.160 239 T CB 0.753 69.591 68.868 -0.051 0.000 0.889 239 T HN 0.508 nan 8.240 nan 0.000 0.442 240 G N 1.300 110.122 108.800 0.037 0.000 2.240 240 G HA2 0.138 4.099 3.960 0.000 0.000 0.199 240 G HA3 0.138 4.099 3.960 0.000 0.000 0.199 240 G C -0.333 174.669 174.900 0.171 0.000 1.342 240 G CA -0.253 44.901 45.100 0.091 0.000 1.145 240 G HN 0.764 nan 8.290 nan 0.000 0.477 241 S N -0.026 115.747 115.700 0.122 0.000 2.576 241 S HA 0.334 4.804 4.470 0.000 0.000 0.272 241 S C 1.632 176.341 174.600 0.183 0.000 1.352 241 S CA 0.562 58.840 58.200 0.130 0.000 1.021 241 S CB 1.283 64.520 63.200 0.062 0.000 0.887 241 S HN 1.923 nan 8.310 nan 0.000 0.542 242 L N 1.150 122.481 121.223 0.181 0.000 2.079 242 L HA -0.049 4.291 4.340 0.000 0.000 0.210 242 L C 2.211 179.158 176.870 0.127 0.000 1.081 242 L CA 2.037 56.998 54.840 0.201 0.000 0.752 242 L CB -1.268 40.887 42.059 0.160 0.000 0.896 242 L HN 0.833 nan 8.230 nan 0.000 0.433 243 E N -0.172 120.085 120.200 0.095 0.000 2.072 243 E HA -0.223 4.127 4.350 0.000 0.000 0.191 243 E C 2.183 178.800 176.600 0.028 0.000 0.985 243 E CA 1.439 57.875 56.400 0.061 0.000 0.801 243 E CB -0.311 29.426 29.700 0.062 0.000 0.750 243 E HN 0.524 nan 8.360 nan 0.000 0.452 244 K N 0.558 120.984 120.400 0.043 0.000 2.057 244 K HA -0.117 4.203 4.320 0.000 0.000 0.207 244 K C 1.915 178.518 176.600 0.005 0.000 1.049 244 K CA 1.111 57.416 56.287 0.029 0.000 0.931 244 K CB -0.027 32.504 32.500 0.051 0.000 0.714 244 K HN -0.007 nan 8.250 nan 0.000 0.440 245 V N 1.533 121.462 119.914 0.024 0.000 2.287 245 V HA -0.259 3.861 4.120 0.000 0.000 0.248 245 V C 2.596 178.639 176.094 -0.085 0.000 1.053 245 V CA 2.219 64.513 62.300 -0.010 0.000 1.027 245 V CB -0.602 31.248 31.823 0.044 0.000 0.646 245 V HN 0.433 nan 8.190 nan 0.000 0.447 246 R N -0.030 120.413 120.500 -0.095 0.000 2.096 246 R HA -0.228 4.112 4.340 0.000 0.000 0.235 246 R C 2.373 178.551 176.300 -0.204 0.000 1.127 246 R CA 2.037 58.020 56.100 -0.196 0.000 0.968 246 R CB -0.280 29.893 30.300 -0.212 0.000 0.861 246 R HN 0.694 nan 8.270 nan 0.000 0.440 247 E N 0.218 120.333 120.200 -0.142 0.000 2.077 247 E HA -0.246 4.104 4.350 0.000 0.000 0.193 247 E C 1.919 178.357 176.600 -0.270 0.000 0.989 247 E CA 1.388 57.693 56.400 -0.159 0.000 0.800 247 E CB 0.069 29.715 29.700 -0.090 0.000 0.746 247 E HN 0.498 nan 8.360 nan 0.000 0.452 248 Q N -0.079 119.560 119.800 -0.269 0.000 2.084 248 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 248 Q C 2.393 178.083 176.000 -0.515 0.000 0.978 248 Q CA 1.536 57.060 55.803 -0.465 0.000 0.844 248 Q CB 0.053 28.708 28.738 -0.138 0.000 0.898 248 Q HN 0.246 nan 8.270 nan 0.000 0.426 249 V N 1.326 121.013 119.914 -0.379 0.000 2.343 249 V HA -0.303 3.818 4.120 0.000 0.000 0.247 249 V C 2.396 178.125 176.094 -0.609 0.000 1.051 249 V CA 2.152 64.157 62.300 -0.493 0.000 1.036 249 V CB -0.662 30.892 31.823 -0.449 0.000 0.654 249 V HN 0.445 nan 8.190 nan 0.000 0.451 250 Q N 0.000 119.545 119.800 -0.425 0.000 2.124 250 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 250 Q C 2.223 178.075 176.000 -0.247 0.000 0.977 250 Q CA 1.911 57.539 55.803 -0.292 0.000 0.850 250 Q CB -0.237 28.379 28.738 -0.202 0.000 0.901 250 Q HN 0.617 nan 8.270 nan 0.000 0.429 251 A N 1.031 123.632 122.820 -0.366 0.000 1.877 251 A HA -0.112 4.208 4.320 0.000 0.000 0.216 251 A C 2.339 179.775 177.584 -0.246 0.000 1.186 251 A CA 1.763 53.578 52.037 -0.370 0.000 0.620 251 A CB -1.066 17.482 19.000 -0.753 0.000 0.822 251 A HN 0.575 nan 8.150 nan 0.000 0.443 252 A N -0.622 122.008 122.820 -0.317 0.000 1.883 252 A HA -0.222 4.099 4.320 0.000 0.000 0.217 252 A C 1.947 179.581 177.584 0.084 0.000 1.186 252 A CA 1.761 53.777 52.037 -0.035 0.000 0.624 252 A CB -1.153 17.834 19.000 -0.021 0.000 0.822 252 A HN 0.772 nan 8.150 nan 0.000 0.444 253 H N -0.858 118.177 119.070 -0.059 0.000 2.387 253 H HA -0.024 4.533 4.556 0.001 0.000 0.299 253 H C 2.460 177.774 175.328 -0.024 0.000 1.090 253 H CA 0.590 56.615 56.048 -0.038 0.000 1.332 253 H CB -0.004 29.724 29.762 -0.057 0.000 1.386 253 H HN 0.575 nan 8.280 nan 0.000 0.516 254 A N 0.979 123.854 122.820 0.091 0.000 2.019 254 A HA -0.113 4.207 4.320 0.000 0.000 0.219 254 A C 2.077 179.693 177.584 0.054 0.000 1.164 254 A CA 1.079 53.144 52.037 0.047 0.000 0.644 254 A CB -0.449 18.555 19.000 0.008 0.000 0.805 254 A HN 0.318 nan 8.150 nan 0.000 0.449 255 L N -1.199 120.068 121.223 0.074 0.000 2.611 255 L HA 0.226 4.566 4.340 0.000 0.000 0.229 255 L C 1.558 178.479 176.870 0.086 0.000 1.137 255 L CA 0.410 55.302 54.840 0.086 0.000 0.901 255 L CB -0.152 41.982 42.059 0.125 0.000 1.098 255 L HN 0.548 nan 8.230 nan 0.000 0.456 256 G N 0.660 109.508 108.800 0.080 0.000 2.153 256 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 256 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 256 G C 0.166 175.115 174.900 0.081 0.000 0.994 256 G CA 0.036 45.174 45.100 0.062 0.000 0.698 256 G HN 0.258 nan 8.290 nan 0.000 0.521 257 L N 0.361 121.657 121.223 0.122 0.000 2.379 257 L HA 0.529 4.869 4.340 0.000 0.000 0.269 257 L C 0.989 177.953 176.870 0.156 0.000 1.084 257 L CA -0.688 54.228 54.840 0.127 0.000 0.802 257 L CB 1.282 43.436 42.059 0.158 0.000 1.175 257 L HN 0.083 nan 8.230 nan 0.000 0.448 258 T N 1.558 116.178 114.554 0.109 0.000 2.897 258 T HA 0.505 4.855 4.350 0.000 0.000 0.294 258 T C -0.085 174.670 174.700 0.092 0.000 1.004 258 T CA -0.418 61.755 62.100 0.120 0.000 1.106 258 T CB 1.264 70.189 68.868 0.095 0.000 0.949 258 T HN 0.650 nan 8.240 nan 0.000 0.520 259 A N 2.919 125.816 122.820 0.127 0.000 2.331 259 A HA 0.716 5.036 4.320 0.000 0.000 0.320 259 A C -0.698 176.905 177.584 0.031 0.000 1.138 259 A CA -0.614 51.439 52.037 0.026 0.000 0.790 259 A CB 0.984 19.932 19.000 -0.086 0.000 1.206 259 A HN 0.657 nan 8.150 nan 0.000 0.470 260 V N 4.248 124.156 119.914 -0.009 0.000 2.448 260 V HA 0.319 4.439 4.120 0.000 0.000 0.295 260 V C -0.302 175.797 176.094 0.007 0.000 1.025 260 V CA -0.630 61.686 62.300 0.027 0.000 0.859 260 V CB 1.516 33.364 31.823 0.042 0.000 0.988 260 V HN 0.733 nan 8.190 nan 0.000 0.431 261 I N 3.762 124.346 120.570 0.023 0.000 2.416 261 I HA 0.401 4.571 4.170 0.000 0.000 0.288 261 I C 0.502 176.627 176.117 0.013 0.000 1.051 261 I CA 0.685 61.990 61.300 0.009 0.000 1.375 261 I CB 1.114 39.134 38.000 0.032 0.000 1.407 261 I HN 0.613 nan 8.210 nan 0.000 0.516 262 S N 3.785 119.471 115.700 -0.024 0.000 2.568 262 S HA 0.364 4.835 4.470 0.000 0.000 0.293 262 S C -0.171 174.388 174.600 -0.068 0.000 1.089 262 S CA -0.561 57.620 58.200 -0.031 0.000 0.945 262 S CB 2.194 65.374 63.200 -0.032 0.000 1.077 262 S HN 0.678 nan 8.310 nan 0.000 0.485 263 S N 0.799 116.459 115.700 -0.066 0.000 2.564 263 S HA 0.277 4.747 4.470 0.000 0.000 0.278 263 S C 0.259 174.775 174.600 -0.140 0.000 1.333 263 S CA -0.446 57.701 58.200 -0.087 0.000 1.048 263 S CB 0.360 63.510 63.200 -0.085 0.000 0.900 263 S HN 0.580 nan 8.310 nan 0.000 0.505 264 S N 4.153 119.767 115.700 -0.144 0.000 2.624 264 S HA 0.278 4.748 4.470 0.000 0.000 0.246 264 S C -0.116 174.392 174.600 -0.153 0.000 1.072 264 S CA -0.498 57.584 58.200 -0.197 0.000 1.045 264 S CB -0.449 62.640 63.200 -0.184 0.000 0.851 264 S HN 0.746 nan 8.310 nan 0.000 0.480 265 I N 0.319 120.815 120.570 -0.123 0.000 6.214 265 I HA -0.192 3.978 4.170 0.000 0.000 0.126 265 I C 0.140 176.249 176.117 -0.013 0.000 1.821 265 I CA 0.342 61.591 61.300 -0.086 0.000 2.045 265 I CB -2.796 35.141 38.000 -0.106 0.000 3.452 265 I HN 0.302 nan 8.210 nan 0.000 0.172 266 E N 1.384 121.600 120.200 0.028 0.000 2.392 266 E HA 0.431 4.782 4.350 0.000 0.000 0.256 266 E C 1.002 177.671 176.600 0.114 0.000 1.145 266 E CA 0.401 56.881 56.400 0.134 0.000 0.929 266 E CB 0.580 30.387 29.700 0.179 0.000 0.998 266 E HN 0.530 nan 8.360 nan 0.000 0.442 267 S N 0.136 115.938 115.700 0.170 0.000 2.617 267 S HA -0.016 4.454 4.470 0.000 0.000 0.255 267 S C 1.303 175.929 174.600 0.044 0.000 1.318 267 S CA 0.017 58.223 58.200 0.010 0.000 0.978 267 S CB 0.852 63.932 63.200 -0.199 0.000 0.961 267 S HN 0.574 nan 8.310 nan 0.000 0.582 268 S N 0.676 116.366 115.700 -0.016 0.000 2.387 268 S HA -0.201 4.269 4.470 0.000 0.000 0.230 268 S C 1.796 176.441 174.600 0.075 0.000 1.035 268 S CA 1.313 59.538 58.200 0.042 0.000 1.014 268 S CB -1.133 62.072 63.200 0.007 0.000 0.836 268 S HN 0.696 nan 8.310 nan 0.000 0.466 269 L N 1.886 123.106 121.223 -0.004 0.000 1.970 269 L HA -0.001 4.340 4.340 0.000 0.000 0.212 269 L C 2.741 179.678 176.870 0.111 0.000 1.071 269 L CA 1.924 56.728 54.840 -0.060 0.000 0.751 269 L CB -1.180 40.678 42.059 -0.335 0.000 0.889 269 L HN 0.461 nan 8.230 nan 0.000 0.432 270 G N -0.502 108.436 108.800 0.231 0.000 2.422 270 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 270 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 270 G C 1.557 176.635 174.900 0.297 0.000 1.146 270 G CA 0.965 46.251 45.100 0.310 0.000 0.769 270 G HN 0.389 nan 8.290 nan 0.000 0.547 271 L N 1.156 122.532 121.223 0.256 0.000 2.046 271 L HA -0.125 4.216 4.340 0.000 0.000 0.208 271 L C 3.403 180.577 176.870 0.507 0.000 1.077 271 L CA 1.845 56.871 54.840 0.310 0.000 0.747 271 L CB -0.995 41.181 42.059 0.195 0.000 0.896 271 L HN 0.443 nan 8.230 nan 0.000 0.432 272 T N -3.253 111.583 114.554 0.469 0.000 2.788 272 T HA -0.253 4.098 4.350 0.000 0.000 0.268 272 T C 1.760 176.661 174.700 0.336 0.000 1.044 272 T CA 1.191 63.566 62.100 0.457 0.000 1.139 272 T CB -0.341 68.671 68.868 0.239 0.000 0.867 272 T HN 0.378 nan 8.240 nan 0.000 0.454 273 Q N 0.733 120.690 119.800 0.261 0.000 2.124 273 Q HA 0.071 4.411 4.340 0.000 0.000 0.202 273 Q C 2.468 178.623 176.000 0.257 0.000 0.977 273 Q CA 1.295 57.229 55.803 0.218 0.000 0.850 273 Q CB -0.486 28.361 28.738 0.181 0.000 0.901 273 Q HN 0.538 nan 8.270 nan 0.000 0.429 274 L N 0.030 121.435 121.223 0.304 0.000 2.083 274 L HA -0.174 4.166 4.340 0.000 0.000 0.209 274 L C 2.491 179.474 176.870 0.187 0.000 1.083 274 L CA 0.938 55.931 54.840 0.254 0.000 0.752 274 L CB -0.592 41.591 42.059 0.207 0.000 0.899 274 L HN 0.202 nan 8.230 nan 0.000 0.433 275 A N 0.145 123.077 122.820 0.187 0.000 1.930 275 A HA -0.184 4.136 4.320 0.000 0.000 0.217 275 A C 2.395 179.901 177.584 -0.130 0.000 1.175 275 A CA 1.381 53.421 52.037 0.005 0.000 0.627 275 A CB -0.398 18.480 19.000 -0.203 0.000 0.815 275 A HN 0.311 nan 8.150 nan 0.000 0.443 276 R N -0.672 119.786 120.500 -0.069 0.000 2.092 276 R HA 0.051 4.391 4.340 0.000 0.000 0.231 276 R C 1.911 178.288 176.300 0.128 0.000 1.119 276 R CA 1.364 57.443 56.100 -0.035 0.000 0.970 276 R CB -0.402 29.906 30.300 0.014 0.000 0.864 276 R HN 0.560 nan 8.270 nan 0.000 0.440 277 I N 0.473 121.162 120.570 0.197 0.000 2.226 277 I HA -0.278 3.892 4.170 0.000 0.000 0.245 277 I C 2.515 178.752 176.117 0.200 0.000 1.100 277 I CA 1.306 62.781 61.300 0.293 0.000 1.374 277 I CB -0.309 37.851 38.000 0.267 0.000 1.057 277 I HN 0.207 nan 8.210 nan 0.000 0.413 278 A N 0.598 123.490 122.820 0.120 0.000 1.873 278 A HA -0.137 4.183 4.320 0.000 0.000 0.215 278 A C 2.534 180.163 177.584 0.076 0.000 1.186 278 A CA 1.744 53.827 52.037 0.077 0.000 0.616 278 A CB -0.884 18.154 19.000 0.063 0.000 0.823 278 A HN 0.415 nan 8.150 nan 0.000 0.442 279 A N -1.716 121.137 122.820 0.055 0.000 1.972 279 A HA -0.141 4.180 4.320 0.000 0.000 0.219 279 A C 1.947 179.626 177.584 0.158 0.000 1.169 279 A CA 1.682 53.746 52.037 0.046 0.000 0.635 279 A CB -0.695 18.278 19.000 -0.044 0.000 0.810 279 A HN 0.876 nan 8.150 nan 0.000 0.446 280 W N 0.277 121.564 121.300 -0.022 0.000 2.444 280 W HA 0.046 4.706 4.660 -0.000 0.000 0.308 280 W C 1.683 178.214 176.519 0.019 0.000 1.183 280 W CA 1.527 58.870 57.345 -0.002 0.000 1.340 280 W CB -0.558 28.902 29.460 0.000 0.000 1.138 280 W HN 0.190 nan 8.180 nan 0.000 0.510 281 L N 0.096 121.260 121.223 -0.098 0.000 2.249 281 L HA 0.093 4.433 4.340 0.000 0.000 0.207 281 L C 1.210 178.042 176.870 -0.062 0.000 1.090 281 L CA 1.572 56.224 54.840 -0.314 0.000 0.802 281 L CB -0.829 40.990 42.059 -0.400 0.000 0.947 281 L HN 0.019 nan 8.230 nan 0.000 0.453 282 T N -4.059 110.509 114.554 0.023 0.000 3.532 282 T HA 0.269 4.620 4.350 0.000 0.000 0.241 282 T C -1.828 172.911 174.700 0.064 0.000 1.238 282 T CA -1.432 60.722 62.100 0.091 0.000 1.405 282 T CB 0.511 69.430 68.868 0.085 0.000 0.971 282 T HN -0.113 nan 8.240 nan 0.000 0.640 283 P HA -0.071 nan 4.420 nan 0.000 0.217 283 P C 0.408 177.721 177.300 0.023 0.000 1.148 283 P CA 1.206 64.330 63.100 0.040 0.000 0.828 283 P CB 0.165 31.888 31.700 0.039 0.000 0.783 284 D N -1.161 119.246 120.400 0.013 0.000 2.368 284 D HA 0.073 4.714 4.640 0.000 0.000 0.218 284 D C -0.012 176.298 176.300 0.016 0.000 1.112 284 D CA 0.478 54.479 54.000 0.002 0.000 0.834 284 D CB 0.105 40.891 40.800 -0.023 0.000 0.953 284 D HN 0.117 nan 8.370 nan 0.000 0.505 285 T N 1.356 115.934 114.554 0.040 0.000 2.864 285 T HA 0.324 4.675 4.350 0.000 0.000 0.310 285 T C 0.303 175.044 174.700 0.068 0.000 1.040 285 T CA -0.574 61.564 62.100 0.063 0.000 0.977 285 T CB 1.632 70.555 68.868 0.092 0.000 0.976 285 T HN 0.025 nan 8.240 nan 0.000 0.459 286 I N 6.495 127.104 120.570 0.065 0.000 2.683 286 I HA 0.211 4.381 4.170 0.000 0.000 0.286 286 I C -1.972 174.200 176.117 0.092 0.000 1.175 286 I CA -1.288 60.055 61.300 0.071 0.000 1.429 286 I CB 0.861 38.899 38.000 0.064 0.000 1.371 286 I HN 0.332 nan 8.210 nan 0.000 0.569 287 P HA 0.226 nan 4.420 nan 0.000 0.278 287 P C -0.461 176.895 177.300 0.094 0.000 1.266 287 P CA -0.473 62.685 63.100 0.098 0.000 0.807 287 P CB 0.710 32.473 31.700 0.105 0.000 1.094 288 G N 1.059 109.904 108.800 0.076 0.000 3.714 288 G HA2 0.385 4.345 3.960 0.000 0.000 0.276 288 G HA3 0.385 4.345 3.960 0.000 0.000 0.276 288 G C 0.337 175.243 174.900 0.012 0.000 1.058 288 G CA -0.349 44.780 45.100 0.049 0.000 1.700 288 G HN 0.347 nan 8.290 nan 0.000 0.605 289 L N 0.191 121.421 121.223 0.012 0.000 2.965 289 L HA 0.227 4.567 4.340 0.000 0.000 0.254 289 L C 0.454 177.218 176.870 -0.178 0.000 1.220 289 L CA -0.285 54.524 54.840 -0.052 0.000 1.023 289 L CB 0.655 42.739 42.059 0.042 0.000 1.355 289 L HN 0.162 nan 8.230 nan 0.000 0.545 290 D N 1.278 121.603 120.400 -0.126 0.000 2.688 290 D HA 0.029 4.670 4.640 0.000 0.000 0.228 290 D C 1.241 177.444 176.300 -0.163 0.000 1.116 290 D CA 0.251 54.154 54.000 -0.161 0.000 1.023 290 D CB 0.346 41.093 40.800 -0.089 0.000 1.100 290 D HN 0.270 nan 8.370 nan 0.000 0.487 291 T N -2.006 112.422 114.554 -0.210 0.000 3.058 291 T HA 0.009 4.359 4.350 0.000 0.000 0.278 291 T C 1.541 176.128 174.700 -0.188 0.000 0.974 291 T CA -0.334 61.664 62.100 -0.170 0.000 0.893 291 T CB -0.158 68.626 68.868 -0.140 0.000 1.138 291 T HN 0.127 nan 8.240 nan 0.000 0.529 292 L N 2.484 123.541 121.223 -0.278 0.000 2.083 292 L HA 0.104 4.445 4.340 0.000 0.000 0.209 292 L C 1.385 178.149 176.870 -0.177 0.000 1.083 292 L CA 1.838 56.523 54.840 -0.258 0.000 0.752 292 L CB -0.757 41.055 42.059 -0.411 0.000 0.899 292 L HN 0.138 nan 8.230 nan 0.000 0.433 293 D N -0.592 119.706 120.400 -0.171 0.000 2.392 293 D HA -0.069 4.572 4.640 0.000 0.000 0.228 293 D C 1.960 178.207 176.300 -0.088 0.000 1.003 293 D CA 0.671 54.602 54.000 -0.116 0.000 0.917 293 D CB 0.064 40.803 40.800 -0.103 0.000 0.890 293 D HN 0.418 nan 8.370 nan 0.000 0.532 294 L N -0.759 120.409 121.223 -0.092 0.000 2.567 294 L HA 0.157 4.497 4.340 0.000 0.000 0.225 294 L C 0.916 177.748 176.870 -0.063 0.000 1.119 294 L CA 0.315 55.112 54.840 -0.071 0.000 0.871 294 L CB -0.022 41.993 42.059 -0.074 0.000 1.036 294 L HN -0.126 nan 8.230 nan 0.000 0.459 295 M N -1.315 118.243 119.600 -0.071 0.000 2.644 295 M HA 0.253 4.733 4.480 0.000 0.000 0.316 295 M C 0.425 176.691 176.300 -0.056 0.000 1.200 295 M CA -0.326 54.938 55.300 -0.061 0.000 0.944 295 M CB 1.969 34.528 32.600 -0.069 0.000 1.691 295 M HN -0.117 nan 8.290 nan 0.000 0.471 296 Q N 0.263 120.035 119.800 -0.046 0.000 2.389 296 Q HA 0.284 4.624 4.340 0.000 0.000 0.204 296 Q C 0.000 175.972 176.000 -0.047 0.000 0.944 296 Q CA 0.363 56.142 55.803 -0.040 0.000 0.908 296 Q CB 0.400 29.121 28.738 -0.028 0.000 1.002 296 Q HN 0.727 nan 8.270 nan 0.000 0.493 297 A N 0.254 123.037 122.820 -0.061 0.000 2.606 297 A HA 0.468 4.788 4.320 0.000 0.000 0.293 297 A C -1.411 176.115 177.584 -0.096 0.000 1.082 297 A CA -0.815 51.179 52.037 -0.071 0.000 0.685 297 A CB 1.372 20.330 19.000 -0.070 0.000 1.284 297 A HN 0.028 nan 8.150 nan 0.000 0.408 298 Q N 0.062 119.804 119.800 -0.096 0.000 2.193 298 Q HA 0.644 4.984 4.340 0.000 0.000 0.246 298 Q C -1.036 174.874 176.000 -0.151 0.000 0.959 298 Q CA -0.573 55.164 55.803 -0.110 0.000 0.904 298 Q CB 1.538 30.228 28.738 -0.080 0.000 1.238 298 Q HN 0.670 nan 8.270 nan 0.000 0.469 299 Q N 0.237 119.925 119.800 -0.186 0.000 2.284 299 Q HA 0.304 4.644 4.340 0.000 0.000 0.269 299 Q C -0.228 175.595 176.000 -0.294 0.000 1.026 299 Q CA -0.368 55.302 55.803 -0.222 0.000 0.831 299 Q CB 2.479 31.062 28.738 -0.258 0.000 1.322 299 Q HN 0.572 nan 8.270 nan 0.000 0.419 300 V N -0.176 119.544 119.914 -0.323 0.000 0.524 300 V HA -0.405 3.715 4.120 0.000 0.000 0.092 300 V C 0.260 176.089 176.094 -0.441 0.000 2.204 300 V CA 2.049 64.066 62.300 -0.472 0.000 3.556 300 V CB -0.881 30.470 31.823 -0.786 0.000 0.846 300 V HN 0.818 nan 8.190 nan 0.000 0.884 301 R N 0.393 120.649 120.500 -0.407 0.000 2.562 301 R HA 0.639 4.980 4.340 0.000 0.000 0.298 301 R C -0.214 175.966 176.300 -0.199 0.000 0.961 301 R CA -0.780 55.129 56.100 -0.317 0.000 0.881 301 R CB 1.791 31.896 30.300 -0.325 0.000 1.159 301 R HN 0.448 nan 8.270 nan 0.000 0.450 302 R N 1.471 121.862 120.500 -0.182 0.000 2.404 302 R HA 0.179 4.520 4.340 0.000 0.000 0.291 302 R C -0.516 175.719 176.300 -0.109 0.000 1.025 302 R CA -0.484 55.545 56.100 -0.117 0.000 0.991 302 R CB 1.452 31.672 30.300 -0.132 0.000 1.053 302 R HN 0.500 nan 8.270 nan 0.000 0.479 303 W N 6.230 127.421 121.300 -0.182 0.000 2.358 303 W HA 0.227 4.887 4.660 0.001 0.000 0.307 303 W C -2.445 173.964 176.519 -0.183 0.000 1.203 303 W CA -2.532 54.707 57.345 -0.176 0.000 1.279 303 W CB 0.878 30.297 29.460 -0.068 0.000 1.264 303 W HN 0.380 nan 8.180 nan 0.000 0.474 304 P HA 0.068 nan 4.420 nan 0.000 0.262 304 P C 0.714 177.965 177.300 -0.081 0.000 1.182 304 P CA 1.784 64.683 63.100 -0.336 0.000 0.761 304 P CB 0.509 31.941 31.700 -0.448 0.000 0.795 305 G N 1.638 110.436 108.800 -0.003 0.000 2.234 305 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 305 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 305 G C 0.506 175.474 174.900 0.113 0.000 0.997 305 G CA 0.217 45.358 45.100 0.070 0.000 0.623 305 G HN 0.801 nan 8.290 nan 0.000 0.514 306 S N 0.661 116.460 115.700 0.165 0.000 2.564 306 S HA 0.515 4.985 4.470 0.000 0.000 0.278 306 S C 1.577 176.203 174.600 0.043 0.000 1.333 306 S CA 1.202 59.472 58.200 0.116 0.000 1.048 306 S CB 1.031 64.314 63.200 0.137 0.000 0.900 306 S HN 1.196 nan 8.310 nan 0.000 0.505 307 T N 2.970 117.535 114.554 0.018 0.000 3.092 307 T HA 0.339 4.689 4.350 0.000 0.000 0.258 307 T C 0.551 175.243 174.700 -0.012 0.000 1.031 307 T CA -0.339 61.760 62.100 -0.001 0.000 0.925 307 T CB -0.440 68.426 68.868 -0.002 0.000 1.036 307 T HN 0.467 nan 8.240 nan 0.000 0.544 308 L N 2.698 123.912 121.223 -0.016 0.000 2.467 308 L HA 0.328 4.668 4.340 0.000 0.000 0.270 308 L C -1.793 175.056 176.870 -0.034 0.000 1.205 308 L CA -2.065 52.757 54.840 -0.029 0.000 0.828 308 L CB 0.147 42.181 42.059 -0.041 0.000 1.101 308 L HN 0.079 nan 8.230 nan 0.000 0.479 309 P HA 0.087 nan 4.420 nan 0.000 0.272 309 P C -0.984 176.284 177.300 -0.055 0.000 1.223 309 P CA -0.187 62.888 63.100 -0.041 0.000 0.784 309 P CB 0.900 32.579 31.700 -0.036 0.000 0.923 310 V N 2.940 122.818 119.914 -0.061 0.000 2.417 310 V HA 0.194 4.314 4.120 0.000 0.000 0.291 310 V C 0.383 176.429 176.094 -0.080 0.000 1.024 310 V CA -0.815 61.437 62.300 -0.081 0.000 0.861 310 V CB 1.892 33.660 31.823 -0.091 0.000 0.985 310 V HN 0.245 nan 8.190 nan 0.000 0.436 311 V N 4.771 124.628 119.914 -0.096 0.000 2.432 311 V HA 0.326 4.446 4.120 0.000 0.000 0.275 311 V C 0.368 176.398 176.094 -0.106 0.000 1.043 311 V CA -0.554 61.696 62.300 -0.084 0.000 0.925 311 V CB 1.103 32.875 31.823 -0.085 0.000 0.985 311 V HN 0.819 nan 8.190 nan 0.000 0.466 312 E N 2.583 122.732 120.200 -0.084 0.000 2.318 312 E HA 0.161 4.511 4.350 0.000 0.000 0.265 312 E C 1.134 177.675 176.600 -0.097 0.000 1.069 312 E CA -0.351 55.988 56.400 -0.102 0.000 0.893 312 E CB 1.929 31.586 29.700 -0.071 0.000 1.076 312 E HN 0.358 nan 8.360 nan 0.000 0.414 313 V N 2.059 121.891 119.914 -0.137 0.000 2.453 313 V HA -0.314 3.806 4.120 0.000 0.000 0.252 313 V C 1.563 177.640 176.094 -0.029 0.000 1.068 313 V CA 2.980 65.186 62.300 -0.157 0.000 1.070 313 V CB -0.618 31.116 31.823 -0.147 0.000 0.664 313 V HN 0.746 nan 8.190 nan 0.000 0.461 314 D N 0.424 120.835 120.400 0.018 0.000 2.310 314 D HA -0.032 4.608 4.640 0.000 0.000 0.212 314 D C 1.671 178.018 176.300 0.079 0.000 0.965 314 D CA 1.324 55.367 54.000 0.072 0.000 0.879 314 D CB -0.314 40.519 40.800 0.055 0.000 0.921 314 D HN 0.514 nan 8.370 nan 0.000 0.510 315 A N -0.102 122.748 122.820 0.050 0.000 2.238 315 A HA 0.281 4.601 4.320 0.000 0.000 0.210 315 A C 0.803 178.449 177.584 0.103 0.000 1.179 315 A CA -0.227 51.848 52.037 0.063 0.000 0.827 315 A CB -0.293 18.726 19.000 0.031 0.000 0.856 315 A HN 0.241 nan 8.150 nan 0.000 0.488 316 L N 0.089 121.390 121.223 0.130 0.000 2.399 316 L HA 0.300 4.640 4.340 0.000 0.000 0.266 316 L C 0.596 177.662 176.870 0.326 0.000 1.114 316 L CA -0.603 54.376 54.840 0.231 0.000 0.804 316 L CB 0.782 42.989 42.059 0.247 0.000 1.146 316 L HN 0.327 nan 8.230 nan 0.000 0.451 317 E N 2.249 122.642 120.200 0.322 0.000 2.324 317 E HA 0.104 4.454 4.350 0.000 0.000 0.271 317 E C -0.664 176.121 176.600 0.309 0.000 1.028 317 E CA -0.395 56.161 56.400 0.261 0.000 0.890 317 E CB 0.660 30.481 29.700 0.202 0.000 1.004 317 E HN 0.397 nan 8.360 nan 0.000 0.431 318 R N 4.206 124.823 120.500 0.194 0.000 2.312 318 R HA 0.250 4.590 4.340 0.000 0.000 0.311 318 R C 0.785 177.068 176.300 -0.028 0.000 1.004 318 R CA -0.274 55.840 56.100 0.023 0.000 0.902 318 R CB 0.885 31.180 30.300 -0.007 0.000 1.073 318 R HN 0.648 nan 8.270 nan 0.000 0.457 319 L N 2.836 124.003 121.223 -0.094 0.000 2.354 319 L HA 0.182 4.522 4.340 0.000 0.000 0.212 319 L C 0.555 177.380 176.870 -0.075 0.000 1.091 319 L CA 0.512 55.310 54.840 -0.069 0.000 0.828 319 L CB 0.016 42.033 42.059 -0.069 0.000 0.973 319 L HN 0.401 nan 8.230 nan 0.000 0.461 320 L N 0.000 121.156 121.223 -0.111 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 320 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502