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 1dig_1_A DATA FIRST_RESID 2 DATA SEQUENCE APAEILNGKE ISAQIRARLK NQVTQLKEQV PGFTPRLAIL QVGNRDDSNL DATA SEQUENCE YINVKLKAAE EIGIKATHIK LPRTTTESEV MKYITSLNED STVHGFLVQL DATA SEQUENCE PLDSENSINT EEVINAIAPE KDVDGLTSIN AGRLARGDLN DCFIPCTPKG DATA SEQUENCE CLELIKETGV PIAGRHAVVV GRSKIVGAPM HDLLLWNNAT VTTCHSKTAH DATA SEQUENCE LDEEVNKGDI LVVATGQPEM VKGEWIKPGA IVIDCGINYX XXXXXXXXXK DATA SEQUENCE VVGDVAYDEA KERASFITPV PGGVGPMTVA MLMQSTVESA KRFLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.539 177.584 -0.075 0.000 1.274 2 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 P HA 0.619 nan 4.420 nan 0.000 0.277 3 P C 0.055 177.274 177.300 -0.133 0.000 1.271 3 P CA 0.485 63.521 63.100 -0.105 0.000 0.795 3 P CB 0.693 32.337 31.700 -0.092 0.000 1.101 4 A N 0.365 123.087 122.820 -0.163 0.000 2.445 4 A HA 0.162 4.483 4.320 0.001 0.000 0.242 4 A C 0.491 177.962 177.584 -0.187 0.000 1.075 4 A CA -0.180 51.734 52.037 -0.204 0.000 0.777 4 A CB -0.421 18.472 19.000 -0.179 0.000 1.013 4 A HN 0.626 nan 8.150 nan 0.000 0.493 5 E N 1.149 121.163 120.200 -0.310 0.000 2.384 5 E HA 0.251 4.602 4.350 0.001 0.000 0.266 5 E C -0.677 175.918 176.600 -0.008 0.000 1.012 5 E CA 0.268 56.552 56.400 -0.194 0.000 0.901 5 E CB 0.140 29.628 29.700 -0.354 0.000 0.967 5 E HN 0.405 nan 8.360 nan 0.000 0.435 6 I N 5.477 126.084 120.570 0.062 0.000 2.371 6 I HA 0.098 4.269 4.170 0.001 0.000 0.290 6 I C -0.100 176.103 176.117 0.144 0.000 1.028 6 I CA -0.545 60.829 61.300 0.124 0.000 1.345 6 I CB 0.619 38.692 38.000 0.120 0.000 1.407 6 I HN 0.435 nan 8.210 nan 0.000 0.501 7 L N 6.831 128.151 121.223 0.161 0.000 2.334 7 L HA 0.174 4.514 4.340 0.001 0.000 0.286 7 L C 0.587 177.508 176.870 0.085 0.000 1.108 7 L CA -0.215 54.703 54.840 0.131 0.000 0.875 7 L CB -0.303 41.832 42.059 0.126 0.000 1.246 7 L HN 0.546 nan 8.230 nan 0.000 0.439 8 N N 2.473 121.214 118.700 0.069 0.000 2.549 8 N HA 0.025 4.766 4.740 0.001 0.000 0.267 8 N C 1.197 176.725 175.510 0.031 0.000 1.182 8 N CA 0.133 53.209 53.050 0.044 0.000 1.019 8 N CB 1.359 39.870 38.487 0.040 0.000 1.380 8 N HN 0.672 nan 8.380 nan 0.000 0.505 9 G N 2.805 111.620 108.800 0.025 0.000 2.448 9 G HA2 -0.302 3.658 3.960 0.001 0.000 0.219 9 G HA3 -0.302 3.658 3.960 0.001 0.000 0.219 9 G C 1.491 176.397 174.900 0.010 0.000 1.127 9 G CA 1.060 46.169 45.100 0.015 0.000 0.766 9 G HN 0.663 nan 8.290 nan 0.000 0.552 10 K N 0.464 120.870 120.400 0.010 0.000 2.103 10 K HA 0.049 4.369 4.320 0.001 0.000 0.204 10 K C 2.053 178.659 176.600 0.011 0.000 1.052 10 K CA 1.512 57.804 56.287 0.008 0.000 0.945 10 K CB -0.244 32.260 32.500 0.006 0.000 0.722 10 K HN 0.336 nan 8.250 nan 0.000 0.443 11 E N 0.767 120.976 120.200 0.015 0.000 2.076 11 E HA -0.054 4.297 4.350 0.001 0.000 0.190 11 E C 2.088 178.698 176.600 0.015 0.000 0.979 11 E CA 1.114 57.523 56.400 0.016 0.000 0.807 11 E CB -0.077 29.635 29.700 0.020 0.000 0.761 11 E HN 0.349 nan 8.360 nan 0.000 0.454 12 I N 1.379 121.959 120.570 0.016 0.000 2.252 12 I HA -0.254 3.917 4.170 0.001 0.000 0.245 12 I C 2.653 178.776 176.117 0.011 0.000 1.102 12 I CA 1.232 62.540 61.300 0.014 0.000 1.385 12 I CB -0.341 37.667 38.000 0.014 0.000 1.064 12 I HN 0.109 nan 8.210 nan 0.000 0.414 13 S N 1.308 117.014 115.700 0.010 0.000 2.402 13 S HA -0.073 4.398 4.470 0.001 0.000 0.229 13 S C 2.220 176.826 174.600 0.009 0.000 1.021 13 S CA 0.728 58.932 58.200 0.008 0.000 0.974 13 S CB -0.471 62.733 63.200 0.005 0.000 0.800 13 S HN 0.386 nan 8.310 nan 0.000 0.484 14 A N 1.642 124.468 122.820 0.010 0.000 1.933 14 A HA -0.096 4.224 4.320 0.001 0.000 0.218 14 A C 2.304 179.895 177.584 0.011 0.000 1.175 14 A CA 1.498 53.541 52.037 0.011 0.000 0.628 14 A CB -0.726 18.281 19.000 0.011 0.000 0.814 14 A HN 0.665 nan 8.150 nan 0.000 0.444 15 Q N -0.517 119.290 119.800 0.012 0.000 2.123 15 Q HA 0.006 4.347 4.340 0.001 0.000 0.199 15 Q C 1.959 177.966 176.000 0.012 0.000 0.966 15 Q CA 1.352 57.162 55.803 0.012 0.000 0.845 15 Q CB -0.259 28.486 28.738 0.012 0.000 0.907 15 Q HN 0.731 nan 8.270 nan 0.000 0.439 16 I N 0.432 121.010 120.570 0.012 0.000 2.202 16 I HA -0.268 3.903 4.170 0.001 0.000 0.242 16 I C 2.333 178.458 176.117 0.015 0.000 1.091 16 I CA 1.137 62.445 61.300 0.013 0.000 1.368 16 I CB -0.251 37.756 38.000 0.012 0.000 1.058 16 I HN 0.141 nan 8.210 nan 0.000 0.410 17 R N 0.809 121.317 120.500 0.013 0.000 2.105 17 R HA -0.157 4.184 4.340 0.001 0.000 0.239 17 R C 2.414 178.723 176.300 0.015 0.000 1.135 17 R CA 1.518 57.627 56.100 0.014 0.000 0.967 17 R CB -0.481 29.825 30.300 0.012 0.000 0.861 17 R HN 0.390 nan 8.270 nan 0.000 0.442 18 A N 1.161 123.989 122.820 0.014 0.000 1.898 18 A HA -0.167 4.154 4.320 0.001 0.000 0.216 18 A C 2.160 179.754 177.584 0.016 0.000 1.181 18 A CA 1.141 53.187 52.037 0.014 0.000 0.620 18 A CB -0.436 18.571 19.000 0.013 0.000 0.819 18 A HN 0.211 nan 8.150 nan 0.000 0.442 19 R N -0.301 120.208 120.500 0.016 0.000 2.073 19 R HA -0.056 4.285 4.340 0.001 0.000 0.234 19 R C 1.987 178.299 176.300 0.021 0.000 1.134 19 R CA 1.520 57.630 56.100 0.017 0.000 0.952 19 R CB -0.401 29.909 30.300 0.016 0.000 0.850 19 R HN 0.523 nan 8.270 nan 0.000 0.433 20 L N 0.894 122.131 121.223 0.022 0.000 2.046 20 L HA -0.182 4.159 4.340 0.001 0.000 0.208 20 L C 2.769 179.656 176.870 0.028 0.000 1.077 20 L CA 1.593 56.450 54.840 0.027 0.000 0.747 20 L CB -0.464 41.611 42.059 0.027 0.000 0.896 20 L HN 0.256 nan 8.230 nan 0.000 0.432 21 K N 0.709 121.123 120.400 0.024 0.000 2.063 21 K HA -0.205 4.115 4.320 0.001 0.000 0.208 21 K C 1.718 178.334 176.600 0.025 0.000 1.048 21 K CA 2.011 58.312 56.287 0.023 0.000 0.928 21 K CB -0.112 32.399 32.500 0.018 0.000 0.713 21 K HN 0.418 nan 8.250 nan 0.000 0.442 22 N N -0.007 118.708 118.700 0.024 0.000 2.244 22 N HA -0.145 4.596 4.740 0.001 0.000 0.183 22 N C 1.886 177.413 175.510 0.029 0.000 1.016 22 N CA 0.953 54.017 53.050 0.024 0.000 0.866 22 N CB 0.054 38.553 38.487 0.020 0.000 0.980 22 N HN 0.307 nan 8.380 nan 0.000 0.430 23 Q N 0.383 120.202 119.800 0.031 0.000 2.079 23 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 23 Q C 2.160 178.190 176.000 0.050 0.000 0.974 23 Q CA 0.991 56.816 55.803 0.037 0.000 0.840 23 Q CB 0.069 28.829 28.738 0.037 0.000 0.898 23 Q HN 0.217 nan 8.270 nan 0.000 0.430 24 V N 0.541 120.486 119.914 0.052 0.000 2.427 24 V HA -0.239 3.882 4.120 0.001 0.000 0.248 24 V C 2.134 178.266 176.094 0.064 0.000 1.051 24 V CA 2.075 64.414 62.300 0.065 0.000 1.048 24 V CB -0.670 31.182 31.823 0.049 0.000 0.666 24 V HN 0.429 nan 8.190 nan 0.000 0.456 25 T N -0.671 113.911 114.554 0.047 0.000 2.746 25 T HA -0.231 4.119 4.350 0.001 0.000 0.267 25 T C 1.921 176.649 174.700 0.048 0.000 1.039 25 T CA 1.503 63.629 62.100 0.043 0.000 1.142 25 T CB -0.205 68.682 68.868 0.032 0.000 0.866 25 T HN 0.537 nan 8.240 nan 0.000 0.444 26 Q N -0.022 119.805 119.800 0.044 0.000 2.119 26 Q HA 0.022 4.362 4.340 0.001 0.000 0.201 26 Q C 2.269 178.300 176.000 0.050 0.000 0.972 26 Q CA 0.791 56.618 55.803 0.040 0.000 0.847 26 Q CB -0.252 28.504 28.738 0.030 0.000 0.903 26 Q HN 0.289 nan 8.270 nan 0.000 0.433 27 L N 1.255 122.520 121.223 0.070 0.000 2.046 27 L HA -0.180 4.161 4.340 0.001 0.000 0.208 27 L C 1.795 178.746 176.870 0.135 0.000 1.077 27 L CA 1.820 56.717 54.840 0.096 0.000 0.747 27 L CB -0.147 41.997 42.059 0.143 0.000 0.896 27 L HN 0.006 nan 8.230 nan 0.000 0.432 28 K N -0.789 119.693 120.400 0.138 0.000 2.211 28 K HA -0.125 4.196 4.320 0.001 0.000 0.203 28 K C 1.836 178.493 176.600 0.095 0.000 1.050 28 K CA 1.245 57.615 56.287 0.139 0.000 0.945 28 K CB -0.032 32.527 32.500 0.098 0.000 0.732 28 K HN 0.452 nan 8.250 nan 0.000 0.451 29 E N 0.262 120.502 120.200 0.068 0.000 2.216 29 E HA -0.101 4.250 4.350 0.001 0.000 0.192 29 E C 1.970 178.594 176.600 0.040 0.000 0.988 29 E CA 0.491 56.920 56.400 0.047 0.000 0.834 29 E CB 0.276 29.997 29.700 0.036 0.000 0.772 29 E HN 0.205 nan 8.360 nan 0.000 0.479 30 Q N -0.122 119.702 119.800 0.040 0.000 2.163 30 Q HA 0.017 4.358 4.340 0.001 0.000 0.198 30 Q C 0.428 176.440 176.000 0.020 0.000 0.954 30 Q CA 0.778 56.592 55.803 0.019 0.000 0.851 30 Q CB 0.857 29.596 28.738 0.003 0.000 0.928 30 Q HN 0.072 nan 8.270 nan 0.000 0.459 31 V N 2.736 122.679 119.914 0.048 0.000 2.383 31 V HA 0.251 4.372 4.120 0.001 0.000 0.264 31 V C -2.454 173.720 176.094 0.134 0.000 1.001 31 V CA -1.591 60.748 62.300 0.067 0.000 0.828 31 V CB 1.181 33.014 31.823 0.016 0.000 1.069 31 V HN -0.000 nan 8.190 nan 0.000 0.451 32 P HA 0.278 nan 4.420 nan 0.000 0.264 32 P C 1.164 178.533 177.300 0.116 0.000 1.193 32 P CA 1.619 64.776 63.100 0.095 0.000 0.763 32 P CB 0.866 32.603 31.700 0.062 0.000 0.810 33 G N 2.533 111.400 108.800 0.112 0.000 2.279 33 G HA2 -0.269 3.692 3.960 0.001 0.000 0.223 33 G HA3 -0.269 3.692 3.960 0.001 0.000 0.223 33 G C 0.031 175.016 174.900 0.141 0.000 1.015 33 G CA -0.406 44.758 45.100 0.106 0.000 0.621 33 G HN 0.546 nan 8.290 nan 0.000 0.506 34 F N 3.862 123.851 119.950 0.064 0.000 2.495 34 F HA 0.536 5.063 4.527 0.001 0.000 0.365 34 F C 0.715 176.563 175.800 0.079 0.000 1.090 34 F CA 0.696 58.749 58.000 0.089 0.000 1.235 34 F CB 1.107 40.161 39.000 0.090 0.000 1.119 34 F HN 0.369 nan 8.300 nan 0.000 0.562 35 T N 4.969 119.045 114.554 -0.796 0.000 2.949 35 T HA 0.477 4.827 4.350 0.001 0.000 0.300 35 T C -2.968 171.327 174.700 -0.674 0.000 0.988 35 T CA -2.167 59.593 62.100 -0.567 0.000 0.993 35 T CB 1.416 70.142 68.868 -0.236 0.000 0.984 35 T HN 0.281 nan 8.240 nan 0.000 0.442 36 P HA 0.332 nan 4.420 nan 0.000 0.267 36 P C -0.462 176.849 177.300 0.018 0.000 1.205 36 P CA -0.353 62.660 63.100 -0.146 0.000 0.765 36 P CB 0.460 32.138 31.700 -0.038 0.000 0.828 37 R N 3.147 123.763 120.500 0.193 0.000 2.621 37 R HA 0.667 5.008 4.340 0.001 0.000 0.292 37 R C -1.639 174.655 176.300 -0.010 0.000 0.969 37 R CA -0.953 55.128 56.100 -0.032 0.000 0.887 37 R CB 0.891 31.071 30.300 -0.200 0.000 1.180 37 R HN 0.345 nan 8.270 nan 0.000 0.450 38 L N 3.102 124.321 121.223 -0.007 0.000 2.365 38 L HA 0.830 5.171 4.340 0.001 0.000 0.273 38 L C -1.552 175.329 176.870 0.018 0.000 1.000 38 L CA -0.242 54.607 54.840 0.015 0.000 0.819 38 L CB 2.116 44.182 42.059 0.012 0.000 1.284 38 L HN 0.775 nan 8.230 nan 0.000 0.418 39 A N 5.678 128.536 122.820 0.063 0.000 2.355 39 A HA 0.812 5.133 4.320 0.001 0.000 0.317 39 A C -1.063 176.591 177.584 0.118 0.000 1.094 39 A CA -0.453 51.624 52.037 0.067 0.000 0.764 39 A CB 0.908 19.919 19.000 0.019 0.000 1.230 39 A HN 0.679 nan 8.150 nan 0.000 0.448 40 I N 2.698 123.325 120.570 0.096 0.000 2.382 40 I HA 0.262 4.433 4.170 0.001 0.000 0.286 40 I C -0.953 175.253 176.117 0.149 0.000 1.002 40 I CA -0.660 60.699 61.300 0.099 0.000 1.135 40 I CB 1.655 39.661 38.000 0.010 0.000 1.288 40 I HN 0.546 nan 8.210 nan 0.000 0.448 41 L N 7.530 128.832 121.223 0.132 0.000 2.264 41 L HA 0.428 4.769 4.340 0.001 0.000 0.289 41 L C -0.375 176.538 176.870 0.073 0.000 1.044 41 L CA 0.266 55.155 54.840 0.082 0.000 0.807 41 L CB 1.190 43.299 42.059 0.084 0.000 1.192 41 L HN 0.634 nan 8.230 nan 0.000 0.425 42 Q N 3.806 123.640 119.800 0.058 0.000 2.365 42 Q HA 0.668 5.008 4.340 0.001 0.000 0.269 42 Q C -1.913 174.077 176.000 -0.017 0.000 1.061 42 Q CA -0.835 55.005 55.803 0.061 0.000 0.816 42 Q CB 2.229 31.075 28.738 0.181 0.000 1.325 42 Q HN 0.537 nan 8.270 nan 0.000 0.446 43 V N 3.674 123.584 119.914 -0.005 0.000 2.378 43 V HA 0.781 4.901 4.120 0.001 0.000 0.288 43 V C 0.450 176.539 176.094 -0.008 0.000 1.016 43 V CA 0.542 62.827 62.300 -0.025 0.000 0.840 43 V CB 0.571 32.387 31.823 -0.013 0.000 0.994 43 V HN 1.089 nan 8.190 nan 0.000 0.431 44 G N 4.912 113.701 108.800 -0.019 0.000 2.500 44 G HA2 -0.114 3.846 3.960 0.001 0.000 0.209 44 G HA3 -0.114 3.846 3.960 0.001 0.000 0.209 44 G C -0.364 174.531 174.900 -0.008 0.000 1.283 44 G CA 0.095 45.189 45.100 -0.010 0.000 0.960 44 G HN 0.944 nan 8.290 nan 0.000 0.528 45 N N -0.146 118.551 118.700 -0.004 0.000 2.622 45 N HA 0.216 4.957 4.740 0.001 0.000 0.293 45 N C 0.119 175.624 175.510 -0.008 0.000 1.788 45 N CA -0.221 52.827 53.050 -0.004 0.000 0.860 45 N CB 0.303 38.782 38.487 -0.013 0.000 1.388 45 N HN 0.676 nan 8.380 nan 0.000 0.496 46 R N 0.200 120.698 120.500 -0.003 0.000 2.537 46 R HA 0.073 4.414 4.340 0.001 0.000 0.280 46 R C 0.416 176.690 176.300 -0.044 0.000 1.058 46 R CA -0.159 55.931 56.100 -0.017 0.000 1.057 46 R CB 0.664 30.963 30.300 -0.002 0.000 0.973 46 R HN 0.237 nan 8.270 nan 0.000 0.438 47 D N 2.114 122.476 120.400 -0.063 0.000 2.117 47 D HA -0.180 4.461 4.640 0.001 0.000 0.197 47 D C 1.343 177.543 176.300 -0.167 0.000 0.987 47 D CA 1.648 55.590 54.000 -0.096 0.000 0.829 47 D CB -0.055 40.688 40.800 -0.096 0.000 0.961 47 D HN 0.627 nan 8.370 nan 0.000 0.460 48 D N 0.099 120.380 120.400 -0.198 0.000 2.117 48 D HA -0.076 4.565 4.640 0.001 0.000 0.198 48 D C 1.812 177.777 176.300 -0.559 0.000 0.982 48 D CA 0.919 54.669 54.000 -0.417 0.000 0.828 48 D CB -0.703 39.939 40.800 -0.264 0.000 0.967 48 D HN -0.024 nan 8.370 nan 0.000 0.464 49 S N 0.443 116.031 115.700 -0.187 0.000 2.402 49 S HA -0.094 4.377 4.470 0.001 0.000 0.229 49 S C 1.667 176.237 174.600 -0.049 0.000 1.021 49 S CA 0.839 59.025 58.200 -0.022 0.000 0.974 49 S CB -0.288 62.940 63.200 0.046 0.000 0.800 49 S HN 0.269 nan 8.310 nan 0.000 0.484 50 N N 1.759 120.412 118.700 -0.079 0.000 2.120 50 N HA 0.028 4.769 4.740 0.001 0.000 0.188 50 N C 1.613 177.076 175.510 -0.078 0.000 1.024 50 N CA 0.875 53.898 53.050 -0.046 0.000 0.852 50 N CB -0.513 37.957 38.487 -0.029 0.000 1.003 50 N HN 0.356 nan 8.380 nan 0.000 0.424 51 L N -0.564 120.564 121.223 -0.159 0.000 2.109 51 L HA -0.106 4.234 4.340 0.001 0.000 0.207 51 L C 2.058 178.913 176.870 -0.025 0.000 1.086 51 L CA 0.940 55.699 54.840 -0.135 0.000 0.760 51 L CB -0.559 41.367 42.059 -0.222 0.000 0.910 51 L HN 0.212 nan 8.230 nan 0.000 0.437 52 Y N -0.091 120.197 120.300 -0.019 0.000 2.181 52 Y HA -0.236 4.315 4.550 0.001 0.000 0.288 52 Y C 2.581 178.445 175.900 -0.060 0.000 1.146 52 Y CA 0.642 58.726 58.100 -0.027 0.000 1.164 52 Y CB -0.107 38.343 38.460 -0.017 0.000 0.982 52 Y HN 0.088 nan 8.280 nan 0.000 0.515 53 I N 0.173 120.778 120.570 0.058 0.000 2.252 53 I HA -0.313 3.857 4.170 0.001 0.000 0.245 53 I C 1.790 177.850 176.117 -0.095 0.000 1.102 53 I CA 0.975 62.217 61.300 -0.097 0.000 1.385 53 I CB -0.411 37.406 38.000 -0.306 0.000 1.064 53 I HN 0.280 nan 8.210 nan 0.000 0.414 54 N N 0.616 119.282 118.700 -0.058 0.000 2.149 54 N HA -0.139 4.601 4.740 0.001 0.000 0.188 54 N C 1.909 177.415 175.510 -0.007 0.000 1.019 54 N CA 1.190 54.221 53.050 -0.032 0.000 0.857 54 N CB -0.552 37.925 38.487 -0.016 0.000 0.997 54 N HN 0.175 nan 8.380 nan 0.000 0.426 55 V N 1.472 121.399 119.914 0.022 0.000 2.295 55 V HA -0.213 3.908 4.120 0.001 0.000 0.246 55 V C 2.135 178.235 176.094 0.010 0.000 1.049 55 V CA 1.541 63.860 62.300 0.031 0.000 1.024 55 V CB -0.397 31.468 31.823 0.069 0.000 0.648 55 V HN 0.312 nan 8.190 nan 0.000 0.447 56 K N -0.040 120.360 120.400 0.001 0.000 2.057 56 K HA -0.105 4.216 4.320 0.001 0.000 0.207 56 K C 2.115 178.703 176.600 -0.021 0.000 1.049 56 K CA 1.377 57.655 56.287 -0.015 0.000 0.931 56 K CB -0.349 32.134 32.500 -0.029 0.000 0.714 56 K HN 0.349 nan 8.250 nan 0.000 0.440 57 L N 1.168 122.372 121.223 -0.032 0.000 2.046 57 L HA -0.191 4.150 4.340 0.001 0.000 0.208 57 L C 2.650 179.514 176.870 -0.010 0.000 1.077 57 L CA 1.288 56.113 54.840 -0.025 0.000 0.747 57 L CB -0.426 41.614 42.059 -0.031 0.000 0.896 57 L HN 0.198 nan 8.230 nan 0.000 0.432 58 K N 0.440 120.836 120.400 -0.006 0.000 2.097 58 K HA -0.165 4.155 4.320 0.001 0.000 0.206 58 K C 2.121 178.722 176.600 0.002 0.000 1.049 58 K CA 1.298 57.585 56.287 0.000 0.000 0.933 58 K CB -0.025 32.477 32.500 0.004 0.000 0.717 58 K HN 0.269 nan 8.250 nan 0.000 0.442 59 A N 0.873 123.694 122.820 0.001 0.000 1.929 59 A HA -0.013 4.308 4.320 0.001 0.000 0.216 59 A C 2.244 179.830 177.584 0.003 0.000 1.176 59 A CA 1.528 53.567 52.037 0.003 0.000 0.628 59 A CB -0.551 18.451 19.000 0.002 0.000 0.816 59 A HN 0.453 nan 8.150 nan 0.000 0.444 60 A N -0.031 122.789 122.820 -0.000 0.000 1.845 60 A HA -0.187 4.133 4.320 0.001 0.000 0.215 60 A C 2.016 179.601 177.584 0.001 0.000 1.195 60 A CA 1.813 53.850 52.037 0.000 0.000 0.616 60 A CB -0.709 18.289 19.000 -0.004 0.000 0.832 60 A HN 0.635 nan 8.150 nan 0.000 0.443 61 E N -0.050 120.150 120.200 -0.000 0.000 2.097 61 E HA -0.273 4.078 4.350 0.001 0.000 0.196 61 E C 1.840 178.442 176.600 0.003 0.000 1.000 61 E CA 1.731 58.131 56.400 -0.000 0.000 0.804 61 E CB -0.188 29.512 29.700 0.000 0.000 0.740 61 E HN 0.748 nan 8.360 nan 0.000 0.454 62 E N -0.223 119.980 120.200 0.004 0.000 2.204 62 E HA -0.131 4.220 4.350 0.001 0.000 0.194 62 E C 1.955 178.561 176.600 0.009 0.000 0.989 62 E CA 0.881 57.285 56.400 0.007 0.000 0.824 62 E CB 0.035 29.740 29.700 0.007 0.000 0.756 62 E HN 0.425 nan 8.360 nan 0.000 0.477 63 I N -0.750 119.825 120.570 0.009 0.000 3.226 63 I HA 0.056 4.227 4.170 0.001 0.000 0.277 63 I C 1.376 177.502 176.117 0.014 0.000 1.243 63 I CA 0.505 61.813 61.300 0.013 0.000 1.459 63 I CB 0.462 38.471 38.000 0.015 0.000 1.093 63 I HN 0.243 nan 8.210 nan 0.000 0.453 64 G N 1.484 110.289 108.800 0.008 0.000 2.148 64 G HA2 -0.199 3.761 3.960 0.001 0.000 0.203 64 G HA3 -0.199 3.761 3.960 0.001 0.000 0.203 64 G C 0.197 175.094 174.900 -0.005 0.000 0.993 64 G CA -0.537 44.565 45.100 0.004 0.000 0.661 64 G HN 0.242 nan 8.290 nan 0.000 0.518 65 I N 0.938 121.506 120.570 -0.003 0.000 2.428 65 I HA 0.304 4.475 4.170 0.001 0.000 0.289 65 I C 0.790 176.896 176.117 -0.018 0.000 1.019 65 I CA -0.553 60.741 61.300 -0.010 0.000 1.351 65 I CB 1.433 39.436 38.000 0.004 0.000 1.412 65 I HN 0.043 nan 8.210 nan 0.000 0.513 66 K N 5.858 126.238 120.400 -0.034 0.000 2.285 66 K HA 0.572 4.893 4.320 0.001 0.000 0.286 66 K C -0.783 175.801 176.600 -0.027 0.000 1.072 66 K CA -0.346 55.918 56.287 -0.037 0.000 0.913 66 K CB 0.745 33.208 32.500 -0.062 0.000 1.067 66 K HN 0.747 nan 8.250 nan 0.000 0.479 67 A N 3.761 126.572 122.820 -0.015 0.000 2.303 67 A HA 0.445 4.766 4.320 0.001 0.000 0.320 67 A C -0.771 176.817 177.584 0.007 0.000 1.192 67 A CA -0.631 51.403 52.037 -0.005 0.000 0.821 67 A CB 1.431 20.429 19.000 -0.004 0.000 1.188 67 A HN 0.684 nan 8.150 nan 0.000 0.492 68 T N 2.069 116.632 114.554 0.015 0.000 2.823 68 T HA 0.422 4.772 4.350 0.001 0.000 0.279 68 T C -0.639 174.119 174.700 0.097 0.000 0.998 68 T CA -0.112 62.009 62.100 0.035 0.000 0.994 68 T CB 0.623 69.491 68.868 -0.000 0.000 0.960 68 T HN 0.686 nan 8.240 nan 0.000 0.448 69 H N 3.146 122.202 119.070 -0.023 0.000 2.539 69 H HA 0.567 5.123 4.556 0.001 0.000 0.332 69 H C -1.039 174.265 175.328 -0.040 0.000 1.031 69 H CA -0.929 55.104 56.048 -0.025 0.000 1.206 69 H CB 0.608 30.358 29.762 -0.019 0.000 1.446 69 H HN 0.469 nan 8.280 nan 0.000 0.496 70 I N 5.741 126.299 120.570 -0.020 0.000 2.362 70 I HA 0.216 4.387 4.170 0.001 0.000 0.289 70 I C -0.395 175.546 176.117 -0.292 0.000 0.994 70 I CA -0.512 60.670 61.300 -0.197 0.000 1.158 70 I CB 1.617 39.524 38.000 -0.155 0.000 1.315 70 I HN 0.379 nan 8.210 nan 0.000 0.451 71 K N 7.863 128.027 120.400 -0.394 0.000 2.394 71 K HA 0.581 4.901 4.320 0.001 0.000 0.260 71 K C -1.268 175.193 176.600 -0.231 0.000 0.967 71 K CA -0.541 55.566 56.287 -0.301 0.000 0.855 71 K CB 1.154 33.445 32.500 -0.349 0.000 1.101 71 K HN 0.593 nan 8.250 nan 0.000 0.433 72 L N 5.780 126.878 121.223 -0.208 0.000 2.343 72 L HA 0.506 4.846 4.340 0.001 0.000 0.275 72 L C -1.823 174.989 176.870 -0.097 0.000 1.056 72 L CA -2.234 52.495 54.840 -0.183 0.000 0.804 72 L CB 1.179 43.102 42.059 -0.227 0.000 1.203 72 L HN 0.551 nan 8.230 nan 0.000 0.440 73 P HA 0.108 nan 4.420 nan 0.000 0.273 73 P C -0.151 177.134 177.300 -0.025 0.000 1.250 73 P CA -0.363 62.715 63.100 -0.037 0.000 0.793 73 P CB 0.718 32.404 31.700 -0.024 0.000 1.011 74 R N -0.219 120.271 120.500 -0.016 0.000 2.237 74 R HA -0.038 4.302 4.340 0.001 0.000 0.219 74 R C 1.788 178.086 176.300 -0.003 0.000 1.080 74 R CA 1.695 57.790 56.100 -0.008 0.000 0.995 74 R CB -0.876 29.421 30.300 -0.006 0.000 0.875 74 R HN 0.637 nan 8.270 nan 0.000 0.462 75 T N -2.289 112.264 114.554 -0.002 0.000 3.148 75 T HA 0.010 4.361 4.350 0.001 0.000 0.253 75 T C 0.830 175.536 174.700 0.010 0.000 1.134 75 T CA 0.041 62.144 62.100 0.004 0.000 1.051 75 T CB -0.106 68.764 68.868 0.005 0.000 0.959 75 T HN -0.087 nan 8.240 nan 0.000 0.525 76 T N 4.036 118.595 114.554 0.008 0.000 2.934 76 T HA 0.313 4.664 4.350 0.001 0.000 0.306 76 T C 0.737 175.452 174.700 0.024 0.000 1.042 76 T CA 0.193 62.304 62.100 0.019 0.000 1.145 76 T CB 0.723 69.594 68.868 0.005 0.000 0.982 76 T HN 0.668 nan 8.240 nan 0.000 0.544 77 T N -0.190 114.385 114.554 0.035 0.000 2.936 77 T HA 0.372 4.722 4.350 0.001 0.000 0.282 77 T C 1.217 175.942 174.700 0.041 0.000 1.003 77 T CA -1.003 61.116 62.100 0.033 0.000 1.005 77 T CB 1.506 70.393 68.868 0.030 0.000 1.097 77 T HN 0.642 nan 8.240 nan 0.000 0.532 78 E N 0.237 120.459 120.200 0.036 0.000 2.110 78 E HA -0.165 4.186 4.350 0.001 0.000 0.193 78 E C 2.092 178.722 176.600 0.049 0.000 0.988 78 E CA 1.247 57.672 56.400 0.041 0.000 0.804 78 E CB -0.230 29.489 29.700 0.033 0.000 0.745 78 E HN 0.677 nan 8.360 nan 0.000 0.458 79 S N 0.067 115.792 115.700 0.042 0.000 2.368 79 S HA -0.195 4.276 4.470 0.001 0.000 0.225 79 S C 1.736 176.368 174.600 0.053 0.000 1.030 79 S CA 1.505 59.728 58.200 0.039 0.000 0.999 79 S CB -0.190 63.026 63.200 0.027 0.000 0.844 79 S HN 0.339 nan 8.310 nan 0.000 0.459 80 E N -0.014 120.229 120.200 0.071 0.000 2.107 80 E HA -0.064 4.287 4.350 0.001 0.000 0.191 80 E C 2.134 178.860 176.600 0.209 0.000 0.982 80 E CA 1.218 57.689 56.400 0.119 0.000 0.809 80 E CB -0.133 29.647 29.700 0.133 0.000 0.756 80 E HN 0.387 nan 8.360 nan 0.000 0.459 81 V N 1.450 121.457 119.914 0.156 0.000 2.407 81 V HA -0.260 3.861 4.120 0.001 0.000 0.248 81 V C 2.281 178.475 176.094 0.166 0.000 1.055 81 V CA 1.271 63.668 62.300 0.161 0.000 1.049 81 V CB -0.334 31.541 31.823 0.087 0.000 0.662 81 V HN 0.340 nan 8.190 nan 0.000 0.455 82 M N -0.511 119.157 119.600 0.113 0.000 2.213 82 M HA -0.108 4.372 4.480 0.001 0.000 0.263 82 M C 2.132 178.473 176.300 0.068 0.000 1.062 82 M CA 1.505 56.858 55.300 0.087 0.000 1.105 82 M CB -1.016 31.620 32.600 0.059 0.000 1.385 82 M HN 0.305 nan 8.290 nan 0.000 0.417 83 K N -0.354 120.076 120.400 0.050 0.000 2.025 83 K HA -0.104 4.217 4.320 0.001 0.000 0.207 83 K C 2.025 178.574 176.600 -0.085 0.000 1.049 83 K CA 1.481 57.738 56.287 -0.049 0.000 0.933 83 K CB -0.880 31.542 32.500 -0.129 0.000 0.714 83 K HN 0.361 nan 8.250 nan 0.000 0.438 84 Y N 1.331 121.610 120.300 -0.035 0.000 2.181 84 Y HA -0.080 4.470 4.550 0.001 0.000 0.288 84 Y C 2.360 178.192 175.900 -0.114 0.000 1.146 84 Y CA 0.903 58.960 58.100 -0.071 0.000 1.164 84 Y CB -0.417 38.010 38.460 -0.056 0.000 0.982 84 Y HN -0.059 nan 8.280 nan 0.000 0.515 85 I N -0.780 119.862 120.570 0.120 0.000 2.208 85 I HA -0.339 3.832 4.170 0.001 0.000 0.245 85 I C 2.160 178.287 176.117 0.015 0.000 1.097 85 I CA 1.738 63.094 61.300 0.093 0.000 1.363 85 I CB -0.602 37.529 38.000 0.217 0.000 1.051 85 I HN 0.212 nan 8.210 nan 0.000 0.413 86 T N -0.076 114.491 114.554 0.022 0.000 2.788 86 T HA -0.144 4.207 4.350 0.001 0.000 0.268 86 T C 2.112 176.778 174.700 -0.057 0.000 1.044 86 T CA 1.693 63.794 62.100 0.002 0.000 1.139 86 T CB -0.130 68.736 68.868 -0.003 0.000 0.867 86 T HN 0.286 nan 8.240 nan 0.000 0.454 87 S N 1.262 116.901 115.700 -0.102 0.000 2.368 87 S HA 0.059 4.530 4.470 0.001 0.000 0.225 87 S C 2.003 176.493 174.600 -0.184 0.000 1.030 87 S CA 0.837 58.958 58.200 -0.133 0.000 0.999 87 S CB -0.396 62.712 63.200 -0.155 0.000 0.844 87 S HN 0.359 nan 8.310 nan 0.000 0.459 88 L N 1.533 122.561 121.223 -0.324 0.000 2.141 88 L HA -0.073 4.267 4.340 0.001 0.000 0.209 88 L C 2.103 178.712 176.870 -0.434 0.000 1.094 88 L CA 0.695 55.177 54.840 -0.598 0.000 0.763 88 L CB -0.528 40.714 42.059 -1.363 0.000 0.908 88 L HN 0.239 nan 8.230 nan 0.000 0.437 89 N N 0.185 118.770 118.700 -0.192 0.000 2.188 89 N HA -0.160 4.581 4.740 0.001 0.000 0.184 89 N C 1.647 177.179 175.510 0.038 0.000 1.018 89 N CA 1.186 54.289 53.050 0.090 0.000 0.858 89 N CB -0.010 38.566 38.487 0.148 0.000 0.989 89 N HN 0.414 nan 8.380 nan 0.000 0.426 90 E N 0.013 120.202 120.200 -0.017 0.000 2.371 90 E HA -0.037 4.313 4.350 0.001 0.000 0.194 90 E C -0.218 176.366 176.600 -0.026 0.000 1.012 90 E CA -0.008 56.388 56.400 -0.007 0.000 0.860 90 E CB 0.133 29.825 29.700 -0.014 0.000 0.811 90 E HN 0.181 nan 8.360 nan 0.000 0.502 91 D N 0.843 121.198 120.400 -0.076 0.000 2.348 91 D HA -0.019 4.622 4.640 0.001 0.000 0.259 91 D C 0.890 177.129 176.300 -0.103 0.000 1.296 91 D CA 0.026 53.969 54.000 -0.095 0.000 0.931 91 D CB 0.717 41.432 40.800 -0.142 0.000 1.067 91 D HN -0.010 nan 8.370 nan 0.000 0.503 92 S N 1.579 117.247 115.700 -0.053 0.000 2.419 92 S HA -0.240 4.231 4.470 0.001 0.000 0.235 92 S C 1.853 176.311 174.600 -0.237 0.000 1.019 92 S CA 1.539 59.715 58.200 -0.041 0.000 0.982 92 S CB -0.620 62.639 63.200 0.098 0.000 0.789 92 S HN 0.601 nan 8.310 nan 0.000 0.490 93 T N -0.726 113.684 114.554 -0.239 0.000 3.055 93 T HA 0.184 4.535 4.350 0.001 0.000 0.265 93 T C 0.536 174.850 174.700 -0.644 0.000 1.111 93 T CA 0.060 61.940 62.100 -0.366 0.000 1.118 93 T CB -0.495 68.251 68.868 -0.203 0.000 0.909 93 T HN 0.203 nan 8.240 nan 0.000 0.501 94 V N 2.955 122.571 119.914 -0.497 0.000 2.364 94 V HA 0.257 4.378 4.120 0.001 0.000 0.272 94 V C 0.932 176.762 176.094 -0.441 0.000 1.036 94 V CA -0.760 61.286 62.300 -0.423 0.000 0.880 94 V CB 0.769 32.463 31.823 -0.214 0.000 0.991 94 V HN 0.466 nan 8.190 nan 0.000 0.460 95 H N 3.450 122.455 119.070 -0.110 0.000 2.465 95 H HA 0.270 4.827 4.556 0.001 0.000 0.289 95 H C 1.082 176.428 175.328 0.030 0.000 1.022 95 H CA 0.961 56.965 56.048 -0.072 0.000 1.340 95 H CB 0.900 30.630 29.762 -0.053 0.000 1.437 95 H HN 0.666 nan 8.280 nan 0.000 0.539 96 G N 0.616 109.485 108.800 0.114 0.000 2.753 96 G HA2 0.443 4.404 3.960 0.001 0.000 0.295 96 G HA3 0.443 4.404 3.960 0.001 0.000 0.295 96 G C -1.285 173.681 174.900 0.110 0.000 1.437 96 G CA -0.692 44.434 45.100 0.043 0.000 1.094 96 G HN 0.174 nan 8.290 nan 0.000 0.540 97 F N 0.833 120.726 119.950 -0.096 0.000 2.620 97 F HA 0.908 5.435 4.527 0.001 0.000 0.320 97 F C -1.145 174.609 175.800 -0.076 0.000 1.069 97 F CA -1.588 56.368 58.000 -0.072 0.000 0.953 97 F CB 1.953 40.925 39.000 -0.045 0.000 1.322 97 F HN 0.597 nan 8.300 nan 0.000 0.479 98 L N -0.015 121.240 121.223 0.054 0.000 2.469 98 L HA 0.877 5.218 4.340 0.001 0.000 0.256 98 L C -1.843 175.068 176.870 0.069 0.000 1.006 98 L CA -1.191 53.610 54.840 -0.065 0.000 0.832 98 L CB 1.851 43.860 42.059 -0.083 0.000 1.421 98 L HN 0.565 nan 8.230 nan 0.000 0.410 99 V N 1.302 121.231 119.914 0.025 0.000 2.357 99 V HA 0.465 4.586 4.120 0.001 0.000 0.284 99 V C 0.013 176.125 176.094 0.031 0.000 1.018 99 V CA -0.326 62.009 62.300 0.059 0.000 0.841 99 V CB 1.082 32.942 31.823 0.061 0.000 0.991 99 V HN 0.905 nan 8.190 nan 0.000 0.437 100 Q N 4.362 124.187 119.800 0.042 0.000 2.311 100 Q HA 0.368 4.709 4.340 0.001 0.000 0.272 100 Q C -1.047 174.978 176.000 0.042 0.000 1.012 100 Q CA 0.629 56.456 55.803 0.040 0.000 0.891 100 Q CB 0.608 29.378 28.738 0.052 0.000 1.201 100 Q HN 0.685 nan 8.270 nan 0.000 0.391 101 L N 6.253 127.500 121.223 0.040 0.000 2.334 101 L HA 0.672 5.013 4.340 0.001 0.000 0.273 101 L C -1.890 175.017 176.870 0.062 0.000 1.013 101 L CA -2.210 52.654 54.840 0.041 0.000 0.816 101 L CB 1.693 43.767 42.059 0.025 0.000 1.278 101 L HN 0.732 nan 8.230 nan 0.000 0.431 102 P HA 0.303 nan 4.420 nan 0.000 0.284 102 P C -0.949 176.374 177.300 0.038 0.000 1.258 102 P CA -0.611 62.515 63.100 0.043 0.000 0.824 102 P CB 1.145 32.870 31.700 0.041 0.000 1.038 103 L N 1.746 122.987 121.223 0.030 0.000 2.455 103 L HA 0.104 4.445 4.340 0.001 0.000 0.272 103 L C 0.752 177.635 176.870 0.022 0.000 1.174 103 L CA 0.260 55.115 54.840 0.025 0.000 0.869 103 L CB -0.270 41.803 42.059 0.023 0.000 1.130 103 L HN 0.416 nan 8.230 nan 0.000 0.474 104 D N 2.571 122.982 120.400 0.017 0.000 2.493 104 D HA 0.258 4.898 4.640 0.001 0.000 0.235 104 D C -0.546 175.758 176.300 0.007 0.000 1.117 104 D CA -0.000 54.008 54.000 0.013 0.000 0.930 104 D CB 0.874 41.681 40.800 0.012 0.000 1.010 104 D HN 0.396 nan 8.370 nan 0.000 0.514 105 S N 1.900 117.605 115.700 0.008 0.000 2.599 105 S HA 0.300 4.770 4.470 0.001 0.000 0.294 105 S C 0.835 175.440 174.600 0.007 0.000 1.094 105 S CA -0.672 57.532 58.200 0.006 0.000 0.931 105 S CB 1.263 64.468 63.200 0.009 0.000 1.093 105 S HN 0.416 nan 8.310 nan 0.000 0.488 106 E N 1.680 121.883 120.200 0.006 0.000 2.478 106 E HA 0.132 4.483 4.350 0.001 0.000 0.194 106 E C -0.047 176.557 176.600 0.008 0.000 1.045 106 E CA 0.024 56.428 56.400 0.006 0.000 0.868 106 E CB -0.044 29.659 29.700 0.004 0.000 0.885 106 E HN 0.408 nan 8.360 nan 0.000 0.505 107 N N 0.968 119.674 118.700 0.010 0.000 2.443 107 N HA 0.184 4.924 4.740 0.001 0.000 0.293 107 N C -0.935 174.582 175.510 0.013 0.000 1.159 107 N CA -0.567 52.489 53.050 0.011 0.000 0.904 107 N CB 1.871 40.366 38.487 0.013 0.000 1.214 107 N HN -0.071 nan 8.380 nan 0.000 0.513 108 S N 0.942 116.649 115.700 0.013 0.000 2.505 108 S HA 0.370 4.841 4.470 0.001 0.000 0.276 108 S C 0.318 174.928 174.600 0.017 0.000 1.274 108 S CA -0.281 57.927 58.200 0.014 0.000 1.053 108 S CB -0.053 63.155 63.200 0.013 0.000 0.919 108 S HN 0.312 nan 8.310 nan 0.000 0.490 109 I N 3.258 123.839 120.570 0.018 0.000 2.478 109 I HA 0.234 4.404 4.170 0.001 0.000 0.287 109 I C -0.157 175.973 176.117 0.021 0.000 1.042 109 I CA -0.685 60.628 61.300 0.022 0.000 1.067 109 I CB 1.552 39.566 38.000 0.024 0.000 1.233 109 I HN 0.465 nan 8.210 nan 0.000 0.431 110 N N 4.447 123.160 118.700 0.022 0.000 2.400 110 N HA 0.060 4.801 4.740 0.001 0.000 0.267 110 N C 0.882 176.406 175.510 0.023 0.000 1.208 110 N CA 0.396 53.458 53.050 0.020 0.000 0.951 110 N CB 1.049 39.547 38.487 0.019 0.000 1.227 110 N HN 0.583 nan 8.380 nan 0.000 0.488 111 T N 2.637 117.204 114.554 0.021 0.000 2.720 111 T HA -0.187 4.163 4.350 0.001 0.000 0.268 111 T C 1.477 176.189 174.700 0.020 0.000 1.037 111 T CA 1.252 63.365 62.100 0.022 0.000 1.144 111 T CB 0.010 68.890 68.868 0.019 0.000 0.864 111 T HN 0.649 nan 8.240 nan 0.000 0.444 112 E N 0.779 120.990 120.200 0.018 0.000 2.110 112 E HA -0.164 4.187 4.350 0.001 0.000 0.193 112 E C 2.099 178.711 176.600 0.020 0.000 0.988 112 E CA 1.038 57.448 56.400 0.016 0.000 0.804 112 E CB 0.029 29.737 29.700 0.014 0.000 0.745 112 E HN 0.569 nan 8.360 nan 0.000 0.458 113 E N -0.308 119.906 120.200 0.023 0.000 2.106 113 E HA -0.145 4.206 4.350 0.001 0.000 0.192 113 E C 2.142 178.764 176.600 0.036 0.000 0.984 113 E CA 1.094 57.511 56.400 0.028 0.000 0.806 113 E CB 0.204 29.920 29.700 0.027 0.000 0.750 113 E HN 0.135 nan 8.360 nan 0.000 0.458 114 V N 1.565 121.502 119.914 0.039 0.000 2.307 114 V HA -0.240 3.881 4.120 0.001 0.000 0.245 114 V C 2.200 178.326 176.094 0.052 0.000 1.045 114 V CA 1.189 63.521 62.300 0.053 0.000 1.024 114 V CB -0.275 31.579 31.823 0.053 0.000 0.651 114 V HN 0.308 nan 8.190 nan 0.000 0.449 115 I N 0.727 121.315 120.570 0.030 0.000 2.315 115 I HA -0.149 4.022 4.170 0.001 0.000 0.248 115 I C 1.915 178.034 176.117 0.003 0.000 1.117 115 I CA 1.438 62.743 61.300 0.007 0.000 1.404 115 I CB -1.251 36.747 38.000 -0.003 0.000 1.071 115 I HN 0.400 nan 8.210 nan 0.000 0.419 116 N N 1.037 119.748 118.700 0.017 0.000 2.521 116 N HA 0.036 4.777 4.740 0.001 0.000 0.188 116 N C 1.602 177.132 175.510 0.034 0.000 1.146 116 N CA 0.685 53.747 53.050 0.020 0.000 0.893 116 N CB 0.246 38.745 38.487 0.021 0.000 0.975 116 N HN 0.294 nan 8.380 nan 0.000 0.451 117 A N 0.243 123.093 122.820 0.050 0.000 2.132 117 A HA 0.185 4.506 4.320 0.001 0.000 0.213 117 A C 0.994 178.641 177.584 0.105 0.000 1.154 117 A CA -0.161 51.921 52.037 0.075 0.000 0.753 117 A CB 0.027 19.080 19.000 0.089 0.000 0.826 117 A HN 0.124 nan 8.150 nan 0.000 0.469 118 I N 1.326 121.938 120.570 0.069 0.000 2.556 118 I HA 0.185 4.356 4.170 0.001 0.000 0.284 118 I C 0.900 177.028 176.117 0.019 0.000 1.114 118 I CA -0.406 60.907 61.300 0.022 0.000 1.418 118 I CB 1.062 38.904 38.000 -0.264 0.000 1.394 118 I HN 0.255 nan 8.210 nan 0.000 0.552 119 A N 9.799 132.672 122.820 0.089 0.000 2.491 119 A HA 0.228 4.549 4.320 0.001 0.000 0.261 119 A C -1.071 176.544 177.584 0.052 0.000 1.101 119 A CA -1.139 50.956 52.037 0.096 0.000 0.772 119 A CB -0.262 18.833 19.000 0.159 0.000 1.043 119 A HN 0.632 nan 8.150 nan 0.000 0.501 120 P HA -0.202 nan 4.420 nan 0.000 0.218 120 P C 0.486 177.914 177.300 0.213 0.000 1.146 120 P CA 1.448 64.610 63.100 0.105 0.000 0.820 120 P CB 0.276 32.027 31.700 0.085 0.000 0.778 121 E N -0.076 120.247 120.200 0.205 0.000 2.358 121 E HA -0.044 4.307 4.350 0.001 0.000 0.195 121 E C 1.481 178.288 176.600 0.345 0.000 1.010 121 E CA 0.863 57.447 56.400 0.306 0.000 0.856 121 E CB -0.302 29.534 29.700 0.226 0.000 0.795 121 E HN 0.393 nan 8.360 nan 0.000 0.504 122 K N 0.275 120.757 120.400 0.136 0.000 2.387 122 K HA 0.071 4.392 4.320 0.001 0.000 0.203 122 K C -0.094 176.294 176.600 -0.353 0.000 1.030 122 K CA -0.046 56.224 56.287 -0.027 0.000 1.099 122 K CB 0.627 33.203 32.500 0.127 0.000 0.863 122 K HN -0.069 nan 8.250 nan 0.000 0.529 123 D N 2.102 122.306 120.400 -0.327 0.000 2.688 123 D HA -0.025 4.616 4.640 0.001 0.000 0.228 123 D C 1.279 177.159 176.300 -0.700 0.000 1.116 123 D CA -0.230 53.523 54.000 -0.412 0.000 1.023 123 D CB 0.426 41.138 40.800 -0.147 0.000 1.100 123 D HN -0.003 nan 8.370 nan 0.000 0.487 124 V N -0.293 119.121 119.914 -0.833 0.000 2.720 124 V HA -0.137 3.984 4.120 0.001 0.000 0.256 124 V C 1.465 177.322 176.094 -0.395 0.000 1.082 124 V CA 1.394 63.175 62.300 -0.865 0.000 1.101 124 V CB -0.280 31.239 31.823 -0.506 0.000 0.693 124 V HN 0.151 nan 8.190 nan 0.000 0.479 125 D N 1.071 121.308 120.400 -0.272 0.000 2.347 125 D HA 0.185 4.826 4.640 0.001 0.000 0.213 125 D C 1.806 178.067 176.300 -0.065 0.000 0.985 125 D CA 1.070 54.989 54.000 -0.134 0.000 0.879 125 D CB -0.133 40.595 40.800 -0.119 0.000 0.919 125 D HN 0.740 nan 8.370 nan 0.000 0.526 126 G N 0.919 109.688 108.800 -0.052 0.000 2.305 126 G HA2 -0.291 3.670 3.960 0.001 0.000 0.287 126 G HA3 -0.291 3.670 3.960 0.001 0.000 0.287 126 G C 0.836 175.750 174.900 0.024 0.000 1.036 126 G CA 0.453 45.586 45.100 0.055 0.000 0.887 126 G HN 0.429 nan 8.290 nan 0.000 0.505 127 L N 0.444 121.657 121.223 -0.018 0.000 2.607 127 L HA 0.158 4.499 4.340 0.001 0.000 0.228 127 L C 1.952 178.819 176.870 -0.005 0.000 1.123 127 L CA 0.656 55.489 54.840 -0.011 0.000 0.890 127 L CB -0.274 41.769 42.059 -0.027 0.000 1.103 127 L HN 0.507 nan 8.230 nan 0.000 0.468 128 T N -3.833 110.719 114.554 -0.005 0.000 2.898 128 T HA 0.084 4.435 4.350 0.001 0.000 0.301 128 T C 1.303 176.014 174.700 0.018 0.000 1.049 128 T CA -0.373 61.729 62.100 0.003 0.000 1.095 128 T CB 1.597 70.468 68.868 0.005 0.000 0.976 128 T HN -0.025 nan 8.240 nan 0.000 0.539 129 S N 0.980 116.690 115.700 0.017 0.000 2.419 129 S HA -0.036 4.434 4.470 0.001 0.000 0.233 129 S C 1.900 176.512 174.600 0.021 0.000 1.016 129 S CA 0.659 58.871 58.200 0.020 0.000 0.974 129 S CB -0.599 62.611 63.200 0.018 0.000 0.786 129 S HN 0.675 nan 8.310 nan 0.000 0.492 130 I N 1.937 122.520 120.570 0.021 0.000 2.202 130 I HA -0.182 3.989 4.170 0.001 0.000 0.242 130 I C 2.115 178.243 176.117 0.020 0.000 1.091 130 I CA 0.957 62.269 61.300 0.019 0.000 1.368 130 I CB -0.495 37.519 38.000 0.023 0.000 1.058 130 I HN 0.240 nan 8.210 nan 0.000 0.410 131 N N 1.275 119.996 118.700 0.035 0.000 2.142 131 N HA -0.102 4.639 4.740 0.001 0.000 0.186 131 N C 1.901 177.433 175.510 0.035 0.000 1.023 131 N CA 1.601 54.677 53.050 0.044 0.000 0.852 131 N CB -0.358 38.183 38.487 0.090 0.000 0.998 131 N HN 0.336 nan 8.380 nan 0.000 0.424 132 A N 0.526 123.368 122.820 0.037 0.000 1.933 132 A HA 0.024 4.344 4.320 0.001 0.000 0.218 132 A C 2.337 179.945 177.584 0.040 0.000 1.175 132 A CA 1.802 53.865 52.037 0.043 0.000 0.628 132 A CB -1.045 17.979 19.000 0.040 0.000 0.814 132 A HN 0.355 nan 8.150 nan 0.000 0.444 133 G N -0.726 108.089 108.800 0.026 0.000 2.422 133 G HA2 -0.160 3.800 3.960 0.001 0.000 0.218 133 G HA3 -0.160 3.800 3.960 0.001 0.000 0.218 133 G C 1.764 176.661 174.900 -0.006 0.000 1.140 133 G CA 0.762 45.873 45.100 0.018 0.000 0.775 133 G HN 0.561 nan 8.290 nan 0.000 0.545 134 R N -0.742 119.744 120.500 -0.023 0.000 2.073 134 R HA 0.083 4.423 4.340 0.001 0.000 0.229 134 R C 2.416 178.657 176.300 -0.097 0.000 1.120 134 R CA 0.951 57.011 56.100 -0.068 0.000 0.967 134 R CB -0.481 29.780 30.300 -0.065 0.000 0.862 134 R HN 0.353 nan 8.270 nan 0.000 0.436 135 L N 0.847 122.047 121.223 -0.038 0.000 2.056 135 L HA -0.029 4.312 4.340 0.001 0.000 0.207 135 L C 2.167 179.071 176.870 0.058 0.000 1.078 135 L CA 1.926 56.761 54.840 -0.008 0.000 0.749 135 L CB -0.651 41.441 42.059 0.055 0.000 0.901 135 L HN 0.123 nan 8.230 nan 0.000 0.433 136 A N -0.860 122.023 122.820 0.105 0.000 2.070 136 A HA -0.126 4.194 4.320 0.001 0.000 0.220 136 A C 1.936 179.670 177.584 0.250 0.000 1.159 136 A CA 1.282 53.447 52.037 0.214 0.000 0.656 136 A CB -0.427 18.661 19.000 0.148 0.000 0.800 136 A HN 0.463 nan 8.150 nan 0.000 0.453 137 R N -1.842 118.662 120.500 0.007 0.000 2.472 137 R HA 0.246 4.587 4.340 0.001 0.000 0.279 137 R C 1.148 177.035 176.300 -0.689 0.000 0.953 137 R CA 0.597 56.629 56.100 -0.112 0.000 1.088 137 R CB -0.300 29.952 30.300 -0.081 0.000 1.197 137 R HN 0.806 nan 8.270 nan 0.000 0.536 138 G N 1.173 109.265 108.800 -1.181 0.000 2.175 138 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 138 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 138 G C -0.423 174.013 174.900 -0.773 0.000 0.982 138 G CA -0.057 43.966 45.100 -1.795 0.000 0.641 138 G HN 0.234 nan 8.290 nan 0.000 0.527 139 D N 1.031 121.153 120.400 -0.464 0.000 2.517 139 D HA 0.382 5.023 4.640 0.001 0.000 0.220 139 D C 1.372 177.550 176.300 -0.204 0.000 1.158 139 D CA -0.328 53.508 54.000 -0.272 0.000 0.992 139 D CB 0.843 41.528 40.800 -0.192 0.000 1.058 139 D HN 0.096 nan 8.370 nan 0.000 0.516 140 L N 1.404 122.514 121.223 -0.189 0.000 2.558 140 L HA 0.041 4.382 4.340 0.001 0.000 0.225 140 L C 1.962 178.767 176.870 -0.109 0.000 1.128 140 L CA 0.512 55.278 54.840 -0.124 0.000 0.868 140 L CB -0.364 41.644 42.059 -0.085 0.000 1.006 140 L HN 0.207 nan 8.230 nan 0.000 0.454 141 N N 0.169 118.801 118.700 -0.113 0.000 2.270 141 N HA -0.101 4.640 4.740 0.001 0.000 0.181 141 N C 0.534 175.969 175.510 -0.125 0.000 1.016 141 N CA 1.304 54.292 53.050 -0.104 0.000 0.870 141 N CB 0.208 38.641 38.487 -0.090 0.000 0.979 141 N HN 0.465 nan 8.380 nan 0.000 0.431 142 D N -0.125 120.197 120.400 -0.130 0.000 2.363 142 D HA 0.058 4.699 4.640 0.001 0.000 0.214 142 D C 0.922 177.113 176.300 -0.180 0.000 1.093 142 D CA -0.108 53.807 54.000 -0.142 0.000 0.837 142 D CB -0.304 40.434 40.800 -0.104 0.000 0.948 142 D HN 0.232 nan 8.370 nan 0.000 0.507 143 C N -1.276 117.908 119.300 -0.194 0.000 2.971 143 C HA 0.760 5.220 4.460 0.001 0.000 0.310 143 C C -0.582 174.267 174.990 -0.235 0.000 1.285 143 C CA -1.361 57.541 59.018 -0.192 0.000 1.593 143 C CB 0.536 28.235 27.740 -0.068 0.000 2.076 143 C HN -0.012 nan 8.230 nan 0.000 0.472 144 F N 1.448 121.391 119.950 -0.012 0.000 2.404 144 F HA 0.652 5.180 4.527 0.001 0.000 0.345 144 F C 0.519 176.313 175.800 -0.009 0.000 1.110 144 F CA -0.381 57.613 58.000 -0.011 0.000 1.130 144 F CB 1.030 40.019 39.000 -0.017 0.000 1.129 144 F HN 0.397 nan 8.300 nan 0.000 0.500 145 I N 4.872 125.555 120.570 0.189 0.000 2.437 145 I HA 0.326 4.497 4.170 0.001 0.000 0.298 145 I C -2.270 173.902 176.117 0.092 0.000 0.984 145 I CA -2.353 59.012 61.300 0.109 0.000 1.214 145 I CB 1.394 39.440 38.000 0.076 0.000 1.365 145 I HN 0.312 nan 8.210 nan 0.000 0.469 146 P HA -0.069 nan 4.420 nan 0.000 0.264 146 P C 0.751 178.065 177.300 0.023 0.000 1.183 146 P CA -0.210 62.908 63.100 0.030 0.000 0.763 146 P CB 0.355 32.070 31.700 0.025 0.000 0.807 147 C N 0.789 120.090 119.300 0.002 0.000 2.411 147 C HA -0.148 4.313 4.460 0.001 0.000 0.279 147 C C 2.142 177.127 174.990 -0.008 0.000 1.288 147 C CA 1.696 60.712 59.018 -0.004 0.000 1.764 147 C CB -2.015 25.710 27.740 -0.024 0.000 1.974 147 C HN 0.490 nan 8.230 nan 0.000 0.498 148 T N 2.289 116.835 114.554 -0.015 0.000 2.770 148 T HA -0.006 4.345 4.350 0.001 0.000 0.263 148 T C -0.181 174.519 174.700 -0.000 0.000 1.039 148 T CA 2.159 64.249 62.100 -0.017 0.000 1.142 148 T CB -1.251 67.601 68.868 -0.026 0.000 0.868 148 T HN 0.409 nan 8.240 nan 0.000 0.435 149 P HA -0.024 nan 4.420 nan 0.000 0.215 149 P C 1.455 178.768 177.300 0.021 0.000 1.153 149 P CA 1.124 64.238 63.100 0.022 0.000 0.853 149 P CB 0.014 31.735 31.700 0.036 0.000 0.788 150 K N -0.815 119.599 120.400 0.023 0.000 2.032 150 K HA -0.093 4.227 4.320 0.001 0.000 0.209 150 K C 2.300 178.908 176.600 0.014 0.000 1.048 150 K CA 1.712 58.013 56.287 0.023 0.000 0.927 150 K CB -1.045 31.474 32.500 0.031 0.000 0.712 150 K HN 0.152 nan 8.250 nan 0.000 0.441 151 G N 0.689 109.493 108.800 0.007 0.000 2.422 151 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 151 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 151 G C 1.621 176.522 174.900 0.002 0.000 1.146 151 G CA 0.926 46.027 45.100 0.002 0.000 0.769 151 G HN 0.321 nan 8.290 nan 0.000 0.547 152 C N -0.278 119.024 119.300 0.004 0.000 2.453 152 C HA 0.049 4.510 4.460 0.001 0.000 0.277 152 C C 2.707 177.697 174.990 0.000 0.000 1.262 152 C CA 0.681 59.702 59.018 0.005 0.000 1.718 152 C CB -0.952 26.794 27.740 0.010 0.000 2.031 152 C HN 0.446 nan 8.230 nan 0.000 0.480 153 L N 1.437 122.661 121.223 0.002 0.000 2.046 153 L HA -0.128 4.212 4.340 0.001 0.000 0.208 153 L C 2.461 179.325 176.870 -0.011 0.000 1.077 153 L CA 2.156 56.994 54.840 -0.004 0.000 0.747 153 L CB -0.709 41.353 42.059 0.005 0.000 0.896 153 L HN 0.283 nan 8.230 nan 0.000 0.432 154 E N -0.486 119.710 120.200 -0.006 0.000 2.110 154 E HA -0.201 4.150 4.350 0.001 0.000 0.193 154 E C 2.126 178.715 176.600 -0.019 0.000 0.988 154 E CA 1.532 57.926 56.400 -0.010 0.000 0.804 154 E CB -0.353 29.347 29.700 -0.001 0.000 0.745 154 E HN 0.567 nan 8.360 nan 0.000 0.458 155 L N -0.075 121.139 121.223 -0.015 0.000 2.093 155 L HA -0.100 4.241 4.340 0.001 0.000 0.208 155 L C 2.378 179.220 176.870 -0.047 0.000 1.085 155 L CA 0.838 55.668 54.840 -0.017 0.000 0.755 155 L CB -0.304 41.756 42.059 0.002 0.000 0.904 155 L HN 0.215 nan 8.230 nan 0.000 0.435 156 I N -0.212 120.329 120.570 -0.047 0.000 2.226 156 I HA -0.303 3.868 4.170 0.001 0.000 0.245 156 I C 2.356 178.403 176.117 -0.118 0.000 1.100 156 I CA 1.408 62.662 61.300 -0.077 0.000 1.374 156 I CB -0.275 37.696 38.000 -0.048 0.000 1.057 156 I HN 0.206 nan 8.210 nan 0.000 0.413 157 K N 0.371 120.721 120.400 -0.084 0.000 2.283 157 K HA -0.128 4.193 4.320 0.001 0.000 0.202 157 K C 1.797 178.332 176.600 -0.108 0.000 1.048 157 K CA 0.726 56.962 56.287 -0.085 0.000 0.948 157 K CB -0.043 32.428 32.500 -0.050 0.000 0.742 157 K HN 0.218 nan 8.250 nan 0.000 0.458 158 E N 0.327 120.461 120.200 -0.109 0.000 2.409 158 E HA -0.106 4.245 4.350 0.001 0.000 0.198 158 E C 1.821 178.302 176.600 -0.199 0.000 1.024 158 E CA 1.250 57.587 56.400 -0.104 0.000 0.861 158 E CB -0.017 29.650 29.700 -0.056 0.000 0.788 158 E HN 0.458 nan 8.360 nan 0.000 0.521 159 T N -3.633 110.697 114.554 -0.374 0.000 3.067 159 T HA 0.129 4.480 4.350 0.001 0.000 0.261 159 T C 1.664 176.101 174.700 -0.438 0.000 1.110 159 T CA 0.984 62.605 62.100 -0.799 0.000 1.113 159 T CB 0.218 68.360 68.868 -1.210 0.000 0.917 159 T HN 0.200 nan 8.240 nan 0.000 0.499 160 G N 0.751 109.410 108.800 -0.235 0.000 2.234 160 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 160 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 160 G C 0.137 174.976 174.900 -0.102 0.000 0.987 160 G CA 0.059 45.086 45.100 -0.123 0.000 0.625 160 G HN 0.771 nan 8.290 nan 0.000 0.532 161 V N 2.651 122.477 119.914 -0.146 0.000 2.470 161 V HA 0.390 4.511 4.120 0.001 0.000 0.276 161 V C -1.205 174.850 176.094 -0.065 0.000 1.040 161 V CA -1.128 61.121 62.300 -0.085 0.000 1.008 161 V CB 0.919 32.691 31.823 -0.084 0.000 0.990 161 V HN 0.195 nan 8.190 nan 0.000 0.477 162 P HA 0.228 nan 4.420 nan 0.000 0.268 162 P C 0.836 178.118 177.300 -0.030 0.000 1.204 162 P CA -0.016 63.066 63.100 -0.030 0.000 0.768 162 P CB 0.680 32.369 31.700 -0.018 0.000 0.842 163 I N 1.429 121.980 120.570 -0.032 0.000 2.406 163 I HA -0.086 4.084 4.170 0.001 0.000 0.249 163 I C 1.185 177.281 176.117 -0.035 0.000 1.122 163 I CA 0.371 61.650 61.300 -0.035 0.000 1.431 163 I CB -0.455 37.522 38.000 -0.039 0.000 1.087 163 I HN 0.356 nan 8.210 nan 0.000 0.424 164 A N 1.070 123.872 122.820 -0.030 0.000 2.584 164 A HA 0.275 4.595 4.320 0.001 0.000 0.239 164 A C 1.499 179.066 177.584 -0.027 0.000 1.043 164 A CA 0.882 52.900 52.037 -0.031 0.000 0.756 164 A CB -0.606 18.382 19.000 -0.020 0.000 0.963 164 A HN 0.766 nan 8.150 nan 0.000 0.511 165 G N 2.025 110.803 108.800 -0.036 0.000 2.267 165 G HA2 -0.248 3.712 3.960 0.001 0.000 0.257 165 G HA3 -0.248 3.712 3.960 0.001 0.000 0.257 165 G C 0.560 175.452 174.900 -0.013 0.000 0.998 165 G CA 0.455 45.540 45.100 -0.024 0.000 0.620 165 G HN 0.877 nan 8.290 nan 0.000 0.529 166 R N 0.487 120.978 120.500 -0.015 0.000 2.641 166 R HA 0.365 4.706 4.340 0.001 0.000 0.269 166 R C -0.045 176.262 176.300 0.011 0.000 1.074 166 R CA -0.410 55.698 56.100 0.012 0.000 1.133 166 R CB 0.323 30.627 30.300 0.007 0.000 1.029 166 R HN 0.542 nan 8.270 nan 0.000 0.488 167 H N 0.156 119.214 119.070 -0.019 0.000 2.705 167 H HA 0.406 4.963 4.556 0.001 0.000 0.291 167 H C -0.773 174.548 175.328 -0.012 0.000 1.085 167 H CA -0.197 55.840 56.048 -0.019 0.000 1.357 167 H CB 0.731 30.485 29.762 -0.012 0.000 1.419 167 H HN 0.676 nan 8.280 nan 0.000 0.462 168 A N 4.612 127.385 122.820 -0.078 0.000 2.312 168 A HA 0.591 4.912 4.320 0.001 0.000 0.326 168 A C -0.996 176.620 177.584 0.054 0.000 1.172 168 A CA -0.690 51.354 52.037 0.010 0.000 0.821 168 A CB 1.123 20.093 19.000 -0.050 0.000 1.166 168 A HN 0.539 nan 8.150 nan 0.000 0.493 169 V N 2.541 122.518 119.914 0.105 0.000 2.487 169 V HA 0.419 4.540 4.120 0.001 0.000 0.298 169 V C -0.599 175.543 176.094 0.079 0.000 1.028 169 V CA -0.492 61.874 62.300 0.111 0.000 0.860 169 V CB 1.624 33.527 31.823 0.134 0.000 0.991 169 V HN 0.635 nan 8.190 nan 0.000 0.427 170 V N 5.664 125.623 119.914 0.075 0.000 2.357 170 V HA 0.372 4.493 4.120 0.001 0.000 0.284 170 V C -0.121 176.013 176.094 0.066 0.000 1.018 170 V CA -0.591 61.752 62.300 0.072 0.000 0.841 170 V CB 1.866 33.742 31.823 0.088 0.000 0.991 170 V HN 0.628 nan 8.190 nan 0.000 0.437 171 V N 4.627 124.581 119.914 0.066 0.000 2.334 171 V HA 0.874 4.994 4.120 0.001 0.000 0.267 171 V C 0.693 176.825 176.094 0.063 0.000 1.040 171 V CA 0.366 62.704 62.300 0.064 0.000 0.866 171 V CB 0.296 32.170 31.823 0.084 0.000 1.019 171 V HN 1.224 nan 8.190 nan 0.000 0.468 172 G N 4.923 113.764 108.800 0.069 0.000 2.453 172 G HA2 0.112 4.073 3.960 0.001 0.000 0.665 172 G HA3 0.112 4.073 3.960 0.001 0.000 0.665 172 G C -0.400 174.545 174.900 0.075 0.000 1.411 172 G CA -0.358 44.786 45.100 0.073 0.000 0.889 172 G HN 0.955 nan 8.290 nan 0.000 0.651 173 R N -0.336 120.208 120.500 0.072 0.000 2.592 173 R HA 0.502 4.842 4.340 0.001 0.000 0.439 173 R C 0.891 177.211 176.300 0.033 0.000 0.995 173 R CA 0.344 56.477 56.100 0.055 0.000 1.141 173 R CB 0.047 30.383 30.300 0.061 0.000 1.495 173 R HN 1.132 nan 8.270 nan 0.000 0.579 174 S N 0.635 116.354 115.700 0.033 0.000 2.589 174 S HA 0.135 4.606 4.470 0.001 0.000 0.265 174 S C 0.801 175.416 174.600 0.025 0.000 1.342 174 S CA -0.587 57.627 58.200 0.023 0.000 1.005 174 S CB 1.373 64.585 63.200 0.021 0.000 0.909 174 S HN 0.367 nan 8.310 nan 0.000 0.555 175 K N 0.289 120.700 120.400 0.019 0.000 2.211 175 K HA -0.019 4.302 4.320 0.001 0.000 0.203 175 K C 1.617 178.230 176.600 0.022 0.000 1.050 175 K CA 0.952 57.252 56.287 0.022 0.000 0.945 175 K CB -0.345 32.164 32.500 0.016 0.000 0.732 175 K HN 0.525 nan 8.250 nan 0.000 0.451 176 I N 0.258 120.837 120.570 0.015 0.000 2.333 176 I HA -0.131 4.039 4.170 0.001 0.000 0.246 176 I C 2.002 178.126 176.117 0.011 0.000 1.106 176 I CA 1.259 62.564 61.300 0.008 0.000 1.411 176 I CB -0.511 37.487 38.000 -0.002 0.000 1.082 176 I HN -0.084 nan 8.210 nan 0.000 0.420 177 V N -0.281 119.644 119.914 0.018 0.000 3.449 177 V HA 0.330 4.450 4.120 0.001 0.000 0.208 177 V C 2.366 178.484 176.094 0.041 0.000 1.269 177 V CA 0.884 63.198 62.300 0.022 0.000 1.301 177 V CB -0.959 30.871 31.823 0.012 0.000 1.306 177 V HN 0.266 nan 8.190 nan 0.000 0.531 178 G N 0.562 109.388 108.800 0.044 0.000 2.491 178 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 178 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 178 G C 1.723 176.671 174.900 0.080 0.000 1.180 178 G CA 1.747 46.884 45.100 0.061 0.000 0.774 178 G HN 0.635 nan 8.290 nan 0.000 0.562 179 A N 1.677 124.537 122.820 0.066 0.000 1.865 179 A HA -0.012 4.308 4.320 0.001 0.000 0.217 179 A C 0.992 178.653 177.584 0.129 0.000 1.191 179 A CA 2.285 54.368 52.037 0.077 0.000 0.623 179 A CB -1.256 17.773 19.000 0.048 0.000 0.826 179 A HN 0.445 nan 8.150 nan 0.000 0.444 180 P HA -0.118 nan 4.420 nan 0.000 0.223 180 P C 1.495 178.858 177.300 0.105 0.000 1.151 180 P CA 1.412 64.577 63.100 0.108 0.000 0.787 180 P CB -0.150 31.596 31.700 0.075 0.000 0.788 181 M N -0.355 119.301 119.600 0.093 0.000 2.175 181 M HA -0.133 4.348 4.480 0.001 0.000 0.264 181 M C 2.373 178.715 176.300 0.070 0.000 1.063 181 M CA 1.530 56.872 55.300 0.070 0.000 1.119 181 M CB -1.389 31.247 32.600 0.060 0.000 1.377 181 M HN -0.049 nan 8.290 nan 0.000 0.415 182 H N -0.388 118.692 119.070 0.016 0.000 2.321 182 H HA -0.146 4.410 4.556 0.001 0.000 0.300 182 H C 1.111 176.426 175.328 -0.021 0.000 1.087 182 H CA 2.151 58.193 56.048 -0.010 0.000 1.319 182 H CB -0.243 29.517 29.762 -0.002 0.000 1.379 182 H HN 0.332 nan 8.280 nan 0.000 0.501 183 D N 1.078 121.486 120.400 0.013 0.000 2.123 183 D HA -0.132 4.509 4.640 0.001 0.000 0.196 183 D C 2.680 179.016 176.300 0.059 0.000 0.992 183 D CA 0.686 54.718 54.000 0.055 0.000 0.833 183 D CB -0.371 40.596 40.800 0.278 0.000 0.954 183 D HN 0.377 nan 8.370 nan 0.000 0.455 184 L N 0.188 121.445 121.223 0.056 0.000 2.083 184 L HA -0.142 4.199 4.340 0.001 0.000 0.209 184 L C 2.501 179.360 176.870 -0.018 0.000 1.083 184 L CA 0.681 55.555 54.840 0.057 0.000 0.752 184 L CB -0.205 41.880 42.059 0.043 0.000 0.899 184 L HN 0.053 nan 8.230 nan 0.000 0.433 185 L N -1.156 120.005 121.223 -0.103 0.000 2.072 185 L HA -0.211 4.130 4.340 0.001 0.000 0.205 185 L C 2.458 179.179 176.870 -0.247 0.000 1.079 185 L CA 0.542 55.295 54.840 -0.145 0.000 0.752 185 L CB -0.383 41.591 42.059 -0.141 0.000 0.906 185 L HN 0.229 nan 8.230 nan 0.000 0.436 186 L N -0.694 120.262 121.223 -0.444 0.000 2.017 186 L HA -0.163 4.178 4.340 0.001 0.000 0.208 186 L C 1.872 178.341 176.870 -0.668 0.000 1.073 186 L CA 1.885 56.320 54.840 -0.675 0.000 0.745 186 L CB -0.569 40.863 42.059 -1.045 0.000 0.894 186 L HN 0.192 nan 8.230 nan 0.000 0.432 187 W N -0.574 120.655 121.300 -0.118 0.000 3.077 187 W HA 0.066 4.727 4.660 0.001 0.000 0.245 187 W C 1.650 178.132 176.519 -0.061 0.000 1.316 187 W CA -0.049 57.251 57.345 -0.074 0.000 1.537 187 W CB -0.198 29.228 29.460 -0.057 0.000 1.131 187 W HN 0.174 nan 8.180 nan 0.000 0.695 188 N N 0.964 119.680 118.700 0.027 0.000 2.251 188 N HA -0.032 4.709 4.740 0.001 0.000 0.217 188 N C -0.132 175.356 175.510 -0.035 0.000 1.124 188 N CA 0.266 53.322 53.050 0.011 0.000 0.843 188 N CB -0.083 38.400 38.487 -0.006 0.000 1.024 188 N HN 0.059 nan 8.380 nan 0.000 0.501 189 N N -0.088 118.567 118.700 -0.075 0.000 2.776 189 N HA -0.158 4.583 4.740 0.001 0.000 0.250 189 N C -0.304 175.134 175.510 -0.120 0.000 1.112 189 N CA 0.755 53.746 53.050 -0.099 0.000 0.733 189 N CB -1.464 36.998 38.487 -0.042 0.000 1.097 189 N HN 0.329 nan 8.380 nan 0.000 0.558 190 A N -0.437 122.290 122.820 -0.155 0.000 2.264 190 A HA 0.676 4.996 4.320 0.001 0.000 0.304 190 A C 0.508 177.965 177.584 -0.212 0.000 1.100 190 A CA -0.013 51.933 52.037 -0.151 0.000 0.839 190 A CB 0.675 19.593 19.000 -0.137 0.000 1.121 190 A HN 0.102 nan 8.150 nan 0.000 0.496 191 T N 1.304 115.724 114.554 -0.225 0.000 2.744 191 T HA 0.491 4.841 4.350 0.001 0.000 0.291 191 T C -0.359 174.085 174.700 -0.426 0.000 0.957 191 T CA -0.119 61.804 62.100 -0.296 0.000 1.002 191 T CB 0.436 69.147 68.868 -0.262 0.000 0.919 191 T HN 0.432 nan 8.240 nan 0.000 0.468 192 V N 3.900 123.622 119.914 -0.319 0.000 2.459 192 V HA 0.527 4.647 4.120 0.001 0.000 0.295 192 V C 0.326 176.361 176.094 -0.099 0.000 1.029 192 V CA -0.833 61.334 62.300 -0.222 0.000 0.874 192 V CB 1.883 33.609 31.823 -0.162 0.000 0.985 192 V HN 0.869 nan 8.190 nan 0.000 0.438 193 T N 2.869 117.397 114.554 -0.044 0.000 2.792 193 T HA 0.460 4.810 4.350 0.001 0.000 0.280 193 T C -0.060 174.680 174.700 0.067 0.000 0.990 193 T CA -0.307 61.824 62.100 0.052 0.000 0.960 193 T CB 1.322 70.287 68.868 0.162 0.000 0.939 193 T HN 0.714 nan 8.240 nan 0.000 0.439 194 T N 2.971 117.550 114.554 0.043 0.000 2.771 194 T HA 0.460 4.811 4.350 0.001 0.000 0.281 194 T C -0.051 174.631 174.700 -0.030 0.000 0.982 194 T CA -0.454 61.663 62.100 0.029 0.000 0.978 194 T CB 0.249 69.113 68.868 -0.006 0.000 0.930 194 T HN 0.668 nan 8.240 nan 0.000 0.447 195 C N 3.399 122.668 119.300 -0.052 0.000 2.399 195 C HA 0.910 5.371 4.460 0.001 0.000 0.348 195 C C 0.218 175.127 174.990 -0.134 0.000 1.183 195 C CA -0.621 58.275 59.018 -0.203 0.000 2.023 195 C CB 0.412 28.088 27.740 -0.108 0.000 2.361 195 C HN 1.178 nan 8.230 nan 0.000 0.521 196 H N -1.914 117.166 119.070 0.015 0.000 3.110 196 H HA 0.423 4.980 4.556 0.001 0.000 0.277 196 H C 0.780 176.116 175.328 0.014 0.000 1.571 196 H CA 0.035 56.091 56.048 0.013 0.000 1.206 196 H CB -0.121 29.642 29.762 0.001 0.000 1.852 196 H HN 0.374 nan 8.280 nan 0.000 0.629 197 S N -0.836 115.010 115.700 0.243 0.000 2.474 197 S HA -0.078 4.393 4.470 0.001 0.000 0.235 197 S C 1.122 175.813 174.600 0.151 0.000 0.997 197 S CA 1.106 59.391 58.200 0.142 0.000 0.949 197 S CB -0.298 62.958 63.200 0.093 0.000 0.766 197 S HN 0.461 nan 8.310 nan 0.000 0.517 198 K N 1.490 122.092 120.400 0.337 0.000 2.387 198 K HA 0.306 4.627 4.320 0.001 0.000 0.198 198 K C -0.132 176.534 176.600 0.110 0.000 1.022 198 K CA 0.029 56.448 56.287 0.221 0.000 1.128 198 K CB 0.185 32.813 32.500 0.213 0.000 0.853 198 K HN 0.266 nan 8.250 nan 0.000 0.523 199 T N 1.426 115.948 114.554 -0.053 0.000 2.814 199 T HA 0.400 4.750 4.350 0.001 0.000 0.297 199 T C -0.108 174.515 174.700 -0.128 0.000 0.956 199 T CA -0.401 61.591 62.100 -0.180 0.000 1.123 199 T CB 1.007 69.695 68.868 -0.300 0.000 0.902 199 T HN 0.210 nan 8.240 nan 0.000 0.528 200 A N 3.536 126.273 122.820 -0.138 0.000 2.304 200 A HA 0.502 4.822 4.320 0.001 0.000 0.301 200 A C 0.408 177.860 177.584 -0.220 0.000 1.132 200 A CA -0.571 51.311 52.037 -0.258 0.000 0.819 200 A CB 0.007 18.832 19.000 -0.292 0.000 1.094 200 A HN 1.024 nan 8.150 nan 0.000 0.492 201 H N 0.316 119.307 119.070 -0.132 0.000 2.677 201 H HA -0.154 4.403 4.556 0.001 0.000 0.321 201 H C 0.775 175.948 175.328 -0.258 0.000 1.171 201 H CA 0.816 56.748 56.048 -0.192 0.000 1.139 201 H CB -1.436 28.233 29.762 -0.154 0.000 1.515 201 H HN 0.674 nan 8.280 nan 0.000 0.423 202 L N 1.715 122.807 121.223 -0.219 0.000 2.129 202 L HA -0.175 4.166 4.340 0.001 0.000 0.212 202 L C 2.322 178.915 176.870 -0.462 0.000 1.087 202 L CA 2.623 57.311 54.840 -0.253 0.000 0.757 202 L CB -0.261 41.696 42.059 -0.169 0.000 0.896 202 L HN 0.496 nan 8.230 nan 0.000 0.434 203 D N -1.134 118.730 120.400 -0.893 0.000 2.144 203 D HA -0.248 4.393 4.640 0.001 0.000 0.200 203 D C 1.728 177.717 176.300 -0.518 0.000 0.978 203 D CA 1.596 54.823 54.000 -1.288 0.000 0.833 203 D CB -0.463 39.260 40.800 -1.794 0.000 0.961 203 D HN 0.574 nan 8.370 nan 0.000 0.470 204 E N 0.126 120.128 120.200 -0.330 0.000 2.208 204 E HA -0.094 4.257 4.350 0.001 0.000 0.193 204 E C 2.026 178.545 176.600 -0.134 0.000 0.988 204 E CA 0.578 56.862 56.400 -0.192 0.000 0.828 204 E CB 0.186 29.786 29.700 -0.167 0.000 0.763 204 E HN 0.309 nan 8.360 nan 0.000 0.478 205 E N 0.436 120.564 120.200 -0.120 0.000 2.028 205 E HA -0.110 4.241 4.350 0.001 0.000 0.190 205 E C 2.348 178.931 176.600 -0.027 0.000 0.984 205 E CA 0.658 57.019 56.400 -0.065 0.000 0.800 205 E CB -0.295 29.375 29.700 -0.051 0.000 0.758 205 E HN 0.103 nan 8.360 nan 0.000 0.448 206 V N 2.910 122.824 119.914 0.001 0.000 2.469 206 V HA -0.241 3.880 4.120 0.001 0.000 0.251 206 V C 2.258 178.396 176.094 0.074 0.000 1.064 206 V CA 1.648 64.004 62.300 0.095 0.000 1.066 206 V CB -0.672 31.305 31.823 0.256 0.000 0.667 206 V HN 0.342 nan 8.190 nan 0.000 0.461 207 N N 0.292 119.008 118.700 0.026 0.000 2.443 207 N HA -0.162 4.579 4.740 0.001 0.000 0.184 207 N C 1.637 177.126 175.510 -0.035 0.000 1.037 207 N CA 0.920 53.978 53.050 0.013 0.000 0.896 207 N CB 0.051 38.527 38.487 -0.020 0.000 0.959 207 N HN 0.543 nan 8.380 nan 0.000 0.442 208 K N -0.170 120.178 120.400 -0.087 0.000 2.418 208 K HA 0.074 4.395 4.320 0.001 0.000 0.195 208 K C 0.829 177.345 176.600 -0.140 0.000 1.035 208 K CA -0.004 56.157 56.287 -0.209 0.000 1.003 208 K CB 0.297 32.538 32.500 -0.431 0.000 0.793 208 K HN 0.034 nan 8.250 nan 0.000 0.494 209 G N 1.548 110.354 108.800 0.011 0.000 2.372 209 G HA2 -0.020 3.941 3.960 0.001 0.000 0.286 209 G HA3 -0.020 3.941 3.960 0.001 0.000 0.286 209 G C -0.074 174.874 174.900 0.080 0.000 1.153 209 G CA -0.424 44.736 45.100 0.100 0.000 0.985 209 G HN 0.055 nan 8.290 nan 0.000 0.429 210 D N 1.836 122.293 120.400 0.094 0.000 2.234 210 D HA -0.026 4.615 4.640 0.001 0.000 0.205 210 D C 0.853 177.194 176.300 0.069 0.000 0.962 210 D CA 1.079 55.122 54.000 0.072 0.000 0.855 210 D CB 0.667 41.509 40.800 0.070 0.000 0.951 210 D HN 0.357 nan 8.370 nan 0.000 0.500 211 I N 1.068 121.680 120.570 0.070 0.000 2.466 211 I HA 0.246 4.416 4.170 0.001 0.000 0.289 211 I C -1.125 175.031 176.117 0.065 0.000 1.026 211 I CA -0.896 60.437 61.300 0.054 0.000 1.078 211 I CB 2.699 40.715 38.000 0.026 0.000 1.249 211 I HN -0.237 nan 8.210 nan 0.000 0.429 212 L N 8.244 129.506 121.223 0.064 0.000 2.376 212 L HA 0.666 5.007 4.340 0.001 0.000 0.275 212 L C -1.348 175.558 176.870 0.060 0.000 0.987 212 L CA -0.391 54.491 54.840 0.070 0.000 0.828 212 L CB 1.807 43.913 42.059 0.079 0.000 1.249 212 L HN 0.305 nan 8.230 nan 0.000 0.409 213 V N 5.728 125.676 119.914 0.057 0.000 2.409 213 V HA 0.577 4.698 4.120 0.001 0.000 0.291 213 V C -0.538 175.588 176.094 0.053 0.000 1.020 213 V CA -0.660 61.669 62.300 0.049 0.000 0.848 213 V CB 1.813 33.660 31.823 0.041 0.000 0.990 213 V HN 0.513 nan 8.190 nan 0.000 0.430 214 V N 3.635 123.577 119.914 0.047 0.000 2.384 214 V HA 0.837 4.957 4.120 0.001 0.000 0.287 214 V C 0.324 176.437 176.094 0.032 0.000 1.020 214 V CA -0.329 61.998 62.300 0.046 0.000 0.850 214 V CB 1.572 33.422 31.823 0.044 0.000 0.987 214 V HN 0.995 nan 8.190 nan 0.000 0.436 215 A N 2.688 125.528 122.820 0.033 0.000 3.300 215 A HA 0.555 4.876 4.320 0.001 0.000 0.300 215 A C 0.620 178.220 177.584 0.027 0.000 1.099 215 A CA 0.329 52.379 52.037 0.021 0.000 0.846 215 A CB 0.683 19.696 19.000 0.021 0.000 1.255 215 A HN 0.878 nan 8.150 nan 0.000 0.519 216 T N -3.470 111.099 114.554 0.025 0.000 2.999 216 T HA 0.436 4.786 4.350 0.001 0.000 0.247 216 T C 1.508 176.220 174.700 0.019 0.000 1.012 216 T CA 0.975 63.094 62.100 0.031 0.000 1.048 216 T CB 0.169 69.063 68.868 0.043 0.000 1.020 216 T HN 2.048 nan 8.240 nan 0.000 0.478 217 G N 1.620 110.422 108.800 0.003 0.000 2.141 217 G HA2 -0.177 3.784 3.960 0.001 0.000 0.242 217 G HA3 -0.177 3.784 3.960 0.001 0.000 0.242 217 G C -0.230 174.666 174.900 -0.006 0.000 0.982 217 G CA -0.136 44.959 45.100 -0.009 0.000 0.662 217 G HN 0.635 nan 8.290 nan 0.000 0.527 218 Q N 0.752 120.553 119.800 0.001 0.000 2.347 218 Q HA 0.360 4.701 4.340 0.001 0.000 0.262 218 Q C -2.456 173.537 176.000 -0.011 0.000 0.980 218 Q CA -2.146 53.660 55.803 0.004 0.000 0.867 218 Q CB 2.180 30.931 28.738 0.022 0.000 1.242 218 Q HN 0.342 nan 8.270 nan 0.000 0.453 219 P HA -0.120 nan 4.420 nan 0.000 0.258 219 P C -0.450 176.829 177.300 -0.034 0.000 1.187 219 P CA 0.565 63.648 63.100 -0.028 0.000 0.767 219 P CB 0.272 31.961 31.700 -0.018 0.000 0.770 220 E N 1.178 121.352 120.200 -0.045 0.000 2.450 220 E HA -0.281 4.069 4.350 0.001 0.000 0.244 220 E C 1.096 177.628 176.600 -0.114 0.000 1.226 220 E CA 0.320 56.679 56.400 -0.069 0.000 0.720 220 E CB -1.153 28.513 29.700 -0.056 0.000 1.254 220 E HN 0.570 nan 8.360 nan 0.000 0.399 221 M N 0.039 119.584 119.600 -0.092 0.000 2.175 221 M HA -0.084 4.397 4.480 0.001 0.000 0.264 221 M C 0.639 176.759 176.300 -0.300 0.000 1.063 221 M CA 1.406 56.643 55.300 -0.105 0.000 1.119 221 M CB 0.306 32.905 32.600 -0.001 0.000 1.377 221 M HN 0.008 nan 8.290 nan 0.000 0.415 222 V N 4.520 124.259 119.914 -0.291 0.000 2.415 222 V HA 0.064 4.185 4.120 0.001 0.000 0.267 222 V C 0.224 175.875 176.094 -0.738 0.000 1.042 222 V CA -0.153 61.837 62.300 -0.517 0.000 1.000 222 V CB 0.115 31.861 31.823 -0.130 0.000 1.015 222 V HN 0.234 nan 8.190 nan 0.000 0.478 223 K N 3.898 123.404 120.400 -1.490 0.000 2.237 223 K HA 0.273 4.594 4.320 0.001 0.000 0.270 223 K C 1.443 177.668 176.600 -0.626 0.000 1.015 223 K CA 0.234 55.907 56.287 -1.024 0.000 0.949 223 K CB 1.185 32.998 32.500 -1.145 0.000 0.976 223 K HN 0.698 nan 8.250 nan 0.000 0.472 224 G N 1.843 110.449 108.800 -0.324 0.000 2.470 224 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 224 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 224 G C 1.143 175.994 174.900 -0.083 0.000 1.121 224 G CA 0.534 45.533 45.100 -0.168 0.000 0.766 224 G HN 0.680 nan 8.290 nan 0.000 0.553 225 E N -0.335 119.820 120.200 -0.075 0.000 2.153 225 E HA -0.117 4.233 4.350 0.001 0.000 0.194 225 E C 2.090 178.848 176.600 0.264 0.000 0.988 225 E CA 1.001 57.457 56.400 0.094 0.000 0.811 225 E CB -0.084 29.714 29.700 0.163 0.000 0.746 225 E HN 0.635 nan 8.360 nan 0.000 0.466 226 W N 0.759 122.053 121.300 -0.010 0.000 2.519 226 W HA 0.059 4.720 4.660 0.001 0.000 0.266 226 W C 0.547 177.059 176.519 -0.012 0.000 1.253 226 W CA -0.283 57.056 57.345 -0.009 0.000 1.274 226 W CB -0.541 28.917 29.460 -0.003 0.000 1.114 226 W HN -0.070 nan 8.180 nan 0.000 0.596 227 I N 2.079 122.763 120.570 0.189 0.000 2.710 227 I HA -0.079 4.091 4.170 0.001 0.000 0.286 227 I C 0.832 176.992 176.117 0.070 0.000 1.181 227 I CA -0.727 60.633 61.300 0.100 0.000 1.430 227 I CB -0.469 37.551 38.000 0.034 0.000 1.367 227 I HN -0.140 nan 8.210 nan 0.000 0.577 228 K N 7.945 128.378 120.400 0.056 0.000 2.322 228 K HA 0.249 4.569 4.320 0.001 0.000 0.283 228 K C -2.365 174.249 176.600 0.023 0.000 1.042 228 K CA -1.351 54.956 56.287 0.033 0.000 0.958 228 K CB 0.573 33.087 32.500 0.025 0.000 0.984 228 K HN 0.239 nan 8.250 nan 0.000 0.473 229 P HA -0.043 nan 4.420 nan 0.000 0.261 229 P C 0.088 177.393 177.300 0.009 0.000 1.183 229 P CA 1.023 64.125 63.100 0.003 0.000 0.761 229 P CB 0.573 32.272 31.700 -0.001 0.000 0.785 230 G N 2.092 110.894 108.800 0.004 0.000 2.159 230 G HA2 -0.161 3.800 3.960 0.001 0.000 0.256 230 G HA3 -0.161 3.800 3.960 0.001 0.000 0.256 230 G C 0.451 175.388 174.900 0.062 0.000 0.977 230 G CA -0.078 45.035 45.100 0.020 0.000 0.652 230 G HN 0.831 nan 8.290 nan 0.000 0.531 231 A N -0.392 122.461 122.820 0.055 0.000 2.366 231 A HA 0.705 5.026 4.320 0.001 0.000 0.249 231 A C 0.520 178.173 177.584 0.115 0.000 1.084 231 A CA 0.006 52.089 52.037 0.078 0.000 0.794 231 A CB 0.387 19.423 19.000 0.061 0.000 1.034 231 A HN 0.791 nan 8.150 nan 0.000 0.491 232 I N 1.748 122.391 120.570 0.122 0.000 2.304 232 I HA 0.262 4.432 4.170 0.001 0.000 0.291 232 I C -0.725 175.450 176.117 0.097 0.000 1.018 232 I CA -0.298 61.088 61.300 0.144 0.000 1.260 232 I CB 1.366 39.417 38.000 0.085 0.000 1.390 232 I HN 0.237 nan 8.210 nan 0.000 0.475 233 V N 7.586 127.560 119.914 0.100 0.000 2.384 233 V HA 0.400 4.520 4.120 0.001 0.000 0.287 233 V C 0.038 176.179 176.094 0.079 0.000 1.020 233 V CA -0.565 61.780 62.300 0.075 0.000 0.850 233 V CB 1.642 33.498 31.823 0.055 0.000 0.987 233 V HN 0.406 nan 8.190 nan 0.000 0.436 234 I N 3.862 124.469 120.570 0.063 0.000 2.355 234 I HA 0.433 4.604 4.170 0.001 0.000 0.288 234 I C -0.418 175.728 176.117 0.047 0.000 0.999 234 I CA -0.327 61.005 61.300 0.053 0.000 1.163 234 I CB 1.545 39.568 38.000 0.038 0.000 1.316 234 I HN 0.561 nan 8.210 nan 0.000 0.454 235 D N 5.384 125.813 120.400 0.047 0.000 2.414 235 D HA 0.279 4.920 4.640 0.001 0.000 0.232 235 D C 0.418 176.725 176.300 0.011 0.000 1.070 235 D CA -0.307 53.713 54.000 0.034 0.000 0.839 235 D CB 1.394 42.223 40.800 0.049 0.000 1.079 235 D HN 0.498 nan 8.370 nan 0.000 0.521 236 C N 2.747 122.048 119.300 0.002 0.000 2.673 236 C HA 0.354 4.815 4.460 0.001 0.000 0.264 236 C C 1.482 176.451 174.990 -0.035 0.000 1.304 236 C CA -0.200 58.808 59.018 -0.016 0.000 1.727 236 C CB -0.741 26.992 27.740 -0.011 0.000 1.932 236 C HN 0.677 nan 8.230 nan 0.000 0.563 237 G N 1.194 109.974 108.800 -0.033 0.000 2.380 237 G HA2 0.398 4.359 3.960 0.001 0.000 0.242 237 G HA3 0.398 4.359 3.960 0.001 0.000 0.242 237 G C -0.369 174.477 174.900 -0.089 0.000 1.298 237 G CA 0.236 45.303 45.100 -0.055 0.000 0.878 237 G HN 0.295 nan 8.290 nan 0.000 0.542 238 I N 3.071 123.565 120.570 -0.128 0.000 2.563 238 I HA 0.247 4.418 4.170 0.001 0.000 0.276 238 I C -0.730 175.177 176.117 -0.351 0.000 1.074 238 I CA -0.803 60.373 61.300 -0.206 0.000 1.124 238 I CB 0.711 38.619 38.000 -0.153 0.000 1.225 238 I HN 0.389 nan 8.210 nan 0.000 0.482 239 N N 5.610 124.093 118.700 -0.361 0.000 2.269 239 N HA 0.524 5.265 4.740 0.001 0.000 0.304 239 N C -0.910 174.364 175.510 -0.394 0.000 1.072 239 N CA -0.433 52.400 53.050 -0.363 0.000 0.802 239 N CB 2.561 40.959 38.487 -0.149 0.000 1.348 239 N HN 0.245 nan 8.380 nan 0.000 0.484 252 V N 1.512 121.483 119.914 0.097 0.000 2.427 252 V HA 0.628 4.749 4.120 0.001 0.000 0.286 252 V C -0.038 176.035 176.094 -0.035 0.000 1.034 252 V CA -0.480 61.839 62.300 0.030 0.000 0.893 252 V CB 0.983 32.830 31.823 0.041 0.000 0.982 252 V HN 0.653 nan 8.190 nan 0.000 0.452 253 V N 1.742 121.611 119.914 -0.075 0.000 3.130 253 V HA 1.031 5.152 4.120 0.001 0.000 0.310 253 V C 0.291 176.335 176.094 -0.082 0.000 1.158 253 V CA -0.259 62.001 62.300 -0.067 0.000 1.029 253 V CB 1.546 33.345 31.823 -0.040 0.000 1.057 253 V HN 0.886 nan 8.190 nan 0.000 0.436 254 G N -0.020 108.745 108.800 -0.058 0.000 2.510 254 G HA2 0.423 4.384 3.960 0.001 0.000 0.280 254 G HA3 0.423 4.384 3.960 0.001 0.000 0.280 254 G C -0.108 174.770 174.900 -0.037 0.000 1.386 254 G CA 0.023 45.095 45.100 -0.046 0.000 1.047 254 G HN 0.788 nan 8.290 nan 0.000 0.527 255 D N -1.134 119.251 120.400 -0.025 0.000 2.340 255 D HA 0.100 4.740 4.640 0.001 0.000 0.220 255 D C 0.543 176.823 176.300 -0.032 0.000 1.039 255 D CA 0.396 54.382 54.000 -0.023 0.000 0.866 255 D CB 0.695 41.491 40.800 -0.007 0.000 0.913 255 D HN -0.009 nan 8.370 nan 0.000 0.523 256 V N 0.913 120.815 119.914 -0.021 0.000 2.555 256 V HA 0.526 4.647 4.120 0.001 0.000 0.302 256 V C 0.116 176.197 176.094 -0.023 0.000 1.038 256 V CA -1.415 60.862 62.300 -0.038 0.000 0.887 256 V CB 1.854 33.679 31.823 0.004 0.000 0.991 256 V HN 0.018 nan 8.190 nan 0.000 0.434 257 A N 3.276 126.045 122.820 -0.084 0.000 2.655 257 A HA 0.210 4.531 4.320 0.001 0.000 0.297 257 A C 0.712 178.294 177.584 -0.003 0.000 1.461 257 A CA 0.005 52.008 52.037 -0.057 0.000 1.146 257 A CB -0.697 18.226 19.000 -0.130 0.000 1.108 257 A HN 0.941 nan 8.150 nan 0.000 0.550 258 Y N 2.453 122.714 120.300 -0.066 0.000 2.081 258 Y HA -0.304 4.247 4.550 0.001 0.000 0.280 258 Y C 1.671 177.544 175.900 -0.044 0.000 1.163 258 Y CA 2.767 60.839 58.100 -0.047 0.000 1.135 258 Y CB -0.061 38.378 38.460 -0.034 0.000 0.970 258 Y HN 0.750 nan 8.280 nan 0.000 0.498 259 D N -0.315 120.127 120.400 0.070 0.000 2.133 259 D HA -0.195 4.445 4.640 0.001 0.000 0.195 259 D C 1.978 178.212 176.300 -0.109 0.000 0.997 259 D CA 2.133 56.122 54.000 -0.017 0.000 0.840 259 D CB -0.128 40.693 40.800 0.035 0.000 0.947 259 D HN 0.582 nan 8.370 nan 0.000 0.452 260 E N 0.239 120.381 120.200 -0.098 0.000 2.051 260 E HA 0.012 4.362 4.350 0.001 0.000 0.189 260 E C 2.136 178.654 176.600 -0.136 0.000 0.979 260 E CA 0.842 57.180 56.400 -0.104 0.000 0.803 260 E CB -0.114 29.528 29.700 -0.097 0.000 0.761 260 E HN 0.212 nan 8.360 nan 0.000 0.451 261 A N 2.575 125.297 122.820 -0.164 0.000 1.972 261 A HA -0.250 4.071 4.320 0.001 0.000 0.219 261 A C 2.127 179.582 177.584 -0.215 0.000 1.169 261 A CA 1.863 53.802 52.037 -0.164 0.000 0.635 261 A CB -0.599 18.315 19.000 -0.144 0.000 0.810 261 A HN 0.267 nan 8.150 nan 0.000 0.446 262 K N -0.557 119.631 120.400 -0.353 0.000 2.283 262 K HA -0.103 4.217 4.320 0.001 0.000 0.202 262 K C 0.893 177.361 176.600 -0.220 0.000 1.048 262 K CA 1.430 57.486 56.287 -0.386 0.000 0.948 262 K CB -0.107 32.028 32.500 -0.607 0.000 0.742 262 K HN 0.340 nan 8.250 nan 0.000 0.458 263 E N 0.859 120.959 120.200 -0.167 0.000 2.435 263 E HA -0.006 4.345 4.350 0.001 0.000 0.195 263 E C 1.579 178.126 176.600 -0.088 0.000 1.029 263 E CA 0.461 56.794 56.400 -0.111 0.000 0.865 263 E CB 0.275 29.924 29.700 -0.085 0.000 0.833 263 E HN 0.426 nan 8.360 nan 0.000 0.510 264 R N 0.072 120.519 120.500 -0.089 0.000 2.225 264 R HA 0.271 4.611 4.340 0.001 0.000 0.194 264 R C 0.936 177.203 176.300 -0.055 0.000 0.949 264 R CA 0.350 56.415 56.100 -0.058 0.000 1.088 264 R CB 0.434 30.711 30.300 -0.038 0.000 1.106 264 R HN -0.049 nan 8.270 nan 0.000 0.566 265 A N 0.754 123.531 122.820 -0.071 0.000 2.366 265 A HA 0.160 4.481 4.320 0.001 0.000 0.249 265 A C 1.115 178.648 177.584 -0.086 0.000 1.084 265 A CA 0.121 52.129 52.037 -0.049 0.000 0.794 265 A CB 0.636 19.611 19.000 -0.041 0.000 1.034 265 A HN 0.324 nan 8.150 nan 0.000 0.491 266 S N -0.295 115.369 115.700 -0.060 0.000 2.441 266 S HA 0.321 4.792 4.470 0.001 0.000 0.224 266 S C 0.013 174.305 174.600 -0.513 0.000 1.043 266 S CA 0.255 58.320 58.200 -0.225 0.000 0.948 266 S CB -0.161 63.000 63.200 -0.064 0.000 0.810 266 S HN 0.479 nan 8.310 nan 0.000 0.504 267 F N 0.619 120.563 119.950 -0.010 0.000 2.569 267 F HA 0.732 5.260 4.527 0.001 0.000 0.312 267 F C -0.535 175.268 175.800 0.004 0.000 1.109 267 F CA -1.073 56.928 58.000 0.002 0.000 0.919 267 F CB 2.066 41.072 39.000 0.010 0.000 1.211 267 F HN 0.076 nan 8.300 nan 0.000 0.446 268 I N 1.699 122.376 120.570 0.178 0.000 2.752 268 I HA 0.446 4.617 4.170 0.001 0.000 0.295 268 I C -0.927 175.310 176.117 0.200 0.000 1.219 268 I CA -0.475 60.911 61.300 0.143 0.000 1.030 268 I CB 2.399 40.416 38.000 0.029 0.000 1.259 268 I HN 0.674 nan 8.210 nan 0.000 0.423 269 T N 4.938 119.603 114.554 0.185 0.000 2.771 269 T HA 0.604 4.955 4.350 0.001 0.000 0.291 269 T C -2.530 172.273 174.700 0.171 0.000 0.954 269 T CA -1.507 60.683 62.100 0.150 0.000 1.045 269 T CB 1.118 70.038 68.868 0.086 0.000 0.917 269 T HN 0.332 nan 8.240 nan 0.000 0.484 270 P HA 0.507 nan 4.420 nan 0.000 0.278 270 P C -1.093 176.115 177.300 -0.152 0.000 1.266 270 P CA -0.732 62.260 63.100 -0.180 0.000 0.807 270 P CB 1.136 32.699 31.700 -0.229 0.000 1.094 271 V N 1.987 121.756 119.914 -0.241 0.000 2.524 271 V HA 0.289 4.410 4.120 0.001 0.000 0.297 271 V C -1.528 174.480 176.094 -0.143 0.000 1.035 271 V CA -1.249 60.966 62.300 -0.142 0.000 0.867 271 V CB 1.337 33.095 31.823 -0.107 0.000 1.004 271 V HN 0.679 nan 8.190 nan 0.000 0.426 272 P HA 0.425 nan 4.420 nan 0.000 0.312 272 P C 0.709 177.975 177.300 -0.057 0.000 1.308 272 P CA 0.507 63.573 63.100 -0.056 0.000 0.743 272 P CB 0.759 32.447 31.700 -0.019 0.000 1.364 273 G N -2.224 106.557 108.800 -0.031 0.000 2.143 273 G HA2 -0.121 3.839 3.960 0.001 0.000 0.248 273 G HA3 -0.121 3.839 3.960 0.001 0.000 0.248 273 G C 0.561 175.452 174.900 -0.016 0.000 0.991 273 G CA 0.493 45.580 45.100 -0.021 0.000 0.689 273 G HN 0.889 nan 8.290 nan 0.000 0.522 274 G N -0.979 107.811 108.800 -0.018 0.000 2.560 274 G HA2 0.409 4.369 3.960 0.001 0.000 0.212 274 G HA3 0.409 4.369 3.960 0.001 0.000 0.212 274 G C 1.374 176.272 174.900 -0.003 0.000 2.038 274 G CA 0.920 46.018 45.100 -0.002 0.000 0.728 274 G HN 0.686 nan 8.290 nan 0.000 0.784 275 V N 1.933 121.842 119.914 -0.008 0.000 2.358 275 V HA -0.012 4.109 4.120 0.001 0.000 0.246 275 V C 3.121 179.198 176.094 -0.029 0.000 1.047 275 V CA 2.293 64.584 62.300 -0.014 0.000 1.035 275 V CB -0.970 30.843 31.823 -0.016 0.000 0.658 275 V HN 0.530 nan 8.190 nan 0.000 0.452 276 G N 0.747 109.524 108.800 -0.040 0.000 2.459 276 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 276 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 276 G C -0.158 174.718 174.900 -0.039 0.000 1.183 276 G CA 1.183 46.250 45.100 -0.056 0.000 0.776 276 G HN 0.531 nan 8.290 nan 0.000 0.552 277 P HA -0.052 nan 4.420 nan 0.000 0.217 277 P C 2.150 179.443 177.300 -0.012 0.000 1.150 277 P CA 0.949 64.043 63.100 -0.011 0.000 0.832 277 P CB -0.007 31.692 31.700 -0.002 0.000 0.787 278 M N -1.312 118.281 119.600 -0.011 0.000 2.213 278 M HA -0.088 4.393 4.480 0.001 0.000 0.263 278 M C 1.782 178.074 176.300 -0.013 0.000 1.062 278 M CA 1.737 57.032 55.300 -0.008 0.000 1.105 278 M CB -1.969 30.628 32.600 -0.004 0.000 1.385 278 M HN -0.025 nan 8.290 nan 0.000 0.417 279 T N 0.708 115.246 114.554 -0.026 0.000 2.777 279 T HA -0.057 4.293 4.350 0.001 0.000 0.266 279 T C 2.040 176.720 174.700 -0.034 0.000 1.040 279 T CA 1.203 63.281 62.100 -0.036 0.000 1.141 279 T CB -0.144 68.686 68.868 -0.064 0.000 0.868 279 T HN 0.165 nan 8.240 nan 0.000 0.444 280 V N 1.571 121.466 119.914 -0.033 0.000 2.453 280 V HA -0.063 4.057 4.120 0.001 0.000 0.247 280 V C 2.845 178.932 176.094 -0.011 0.000 1.048 280 V CA 1.436 63.721 62.300 -0.025 0.000 1.049 280 V CB -1.125 30.687 31.823 -0.019 0.000 0.672 280 V HN 0.490 nan 8.190 nan 0.000 0.457 281 A N -0.276 122.541 122.820 -0.005 0.000 1.902 281 A HA -0.184 4.137 4.320 0.001 0.000 0.217 281 A C 2.223 179.812 177.584 0.008 0.000 1.181 281 A CA 1.818 53.856 52.037 0.003 0.000 0.623 281 A CB -0.417 18.586 19.000 0.005 0.000 0.818 281 A HN 0.392 nan 8.150 nan 0.000 0.443 282 M N -0.947 118.656 119.600 0.006 0.000 2.175 282 M HA -0.061 4.420 4.480 0.001 0.000 0.264 282 M C 2.152 178.462 176.300 0.016 0.000 1.063 282 M CA 1.111 56.421 55.300 0.016 0.000 1.119 282 M CB -1.300 31.309 32.600 0.014 0.000 1.377 282 M HN 0.496 nan 8.290 nan 0.000 0.415 283 L N 0.744 121.965 121.223 -0.003 0.000 2.046 283 L HA -0.141 4.200 4.340 0.001 0.000 0.208 283 L C 2.149 179.014 176.870 -0.008 0.000 1.077 283 L CA 1.744 56.573 54.840 -0.018 0.000 0.747 283 L CB -0.574 41.465 42.059 -0.033 0.000 0.896 283 L HN 0.147 nan 8.230 nan 0.000 0.432 284 M N -0.779 118.823 119.600 0.003 0.000 2.229 284 M HA -0.186 4.294 4.480 0.001 0.000 0.264 284 M C 2.288 178.607 176.300 0.032 0.000 1.063 284 M CA 1.578 56.886 55.300 0.013 0.000 1.114 284 M CB -1.277 31.330 32.600 0.012 0.000 1.387 284 M HN 0.547 nan 8.290 nan 0.000 0.420 285 Q N -0.198 119.625 119.800 0.038 0.000 2.079 285 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 285 Q C 1.996 178.051 176.000 0.093 0.000 0.974 285 Q CA 1.740 57.578 55.803 0.057 0.000 0.840 285 Q CB 0.211 28.979 28.738 0.051 0.000 0.898 285 Q HN 0.406 nan 8.270 nan 0.000 0.430 286 S N -0.074 115.685 115.700 0.100 0.000 2.402 286 S HA -0.108 4.363 4.470 0.001 0.000 0.229 286 S C 1.872 176.553 174.600 0.136 0.000 1.021 286 S CA 1.490 59.798 58.200 0.181 0.000 0.974 286 S CB -0.259 63.005 63.200 0.107 0.000 0.800 286 S HN 0.481 nan 8.310 nan 0.000 0.484 287 T N 1.986 116.568 114.554 0.047 0.000 2.737 287 T HA -0.035 4.316 4.350 0.001 0.000 0.265 287 T C 1.941 176.699 174.700 0.097 0.000 1.038 287 T CA 1.170 63.296 62.100 0.043 0.000 1.144 287 T CB -0.413 68.466 68.868 0.020 0.000 0.866 287 T HN 0.195 nan 8.240 nan 0.000 0.434 288 V N 1.545 121.513 119.914 0.090 0.000 2.490 288 V HA -0.159 3.962 4.120 0.001 0.000 0.250 288 V C 2.481 178.646 176.094 0.118 0.000 1.061 288 V CA 1.724 64.082 62.300 0.095 0.000 1.064 288 V CB -0.574 31.294 31.823 0.075 0.000 0.670 288 V HN 0.558 nan 8.190 nan 0.000 0.461 289 E N 0.768 121.056 120.200 0.146 0.000 2.072 289 E HA -0.193 4.158 4.350 0.001 0.000 0.190 289 E C 2.343 179.071 176.600 0.214 0.000 0.982 289 E CA 1.397 57.895 56.400 0.163 0.000 0.803 289 E CB -0.106 29.710 29.700 0.194 0.000 0.755 289 E HN 0.721 nan 8.360 nan 0.000 0.453 290 S N 0.027 115.909 115.700 0.304 0.000 2.447 290 S HA -0.008 4.462 4.470 0.001 0.000 0.233 290 S C 2.009 176.759 174.600 0.250 0.000 1.006 290 S CA 0.776 59.189 58.200 0.355 0.000 0.957 290 S CB 0.099 63.493 63.200 0.323 0.000 0.773 290 S HN 0.353 nan 8.310 nan 0.000 0.507 291 A N 1.842 124.752 122.820 0.150 0.000 1.935 291 A HA 0.184 4.504 4.320 0.001 0.000 0.214 291 A C 2.199 179.856 177.584 0.122 0.000 1.178 291 A CA 1.209 53.243 52.037 -0.005 0.000 0.640 291 A CB -0.530 18.472 19.000 0.003 0.000 0.825 291 A HN 0.545 nan 8.150 nan 0.000 0.447 292 K N -0.301 120.166 120.400 0.111 0.000 2.097 292 K HA -0.052 4.268 4.320 0.001 0.000 0.205 292 K C 2.110 178.735 176.600 0.041 0.000 1.050 292 K CA 0.894 57.212 56.287 0.051 0.000 0.938 292 K CB -0.107 32.421 32.500 0.048 0.000 0.718 292 K HN 0.329 nan 8.250 nan 0.000 0.442 293 R N -0.508 120.048 120.500 0.094 0.000 2.189 293 R HA -0.103 4.238 4.340 0.001 0.000 0.223 293 R C 2.100 178.464 176.300 0.108 0.000 1.092 293 R CA 0.901 57.048 56.100 0.077 0.000 0.989 293 R CB -0.228 30.126 30.300 0.089 0.000 0.876 293 R HN 0.255 nan 8.270 nan 0.000 0.457 294 F N 1.337 121.298 119.950 0.017 0.000 2.163 294 F HA -0.054 4.473 4.527 0.001 0.000 0.297 294 F C 1.919 177.688 175.800 -0.052 0.000 1.094 294 F CA 1.128 59.152 58.000 0.040 0.000 1.290 294 F CB -0.142 38.937 39.000 0.131 0.000 1.017 294 F HN -0.144 nan 8.300 nan 0.000 0.483 295 L N -0.119 121.024 121.223 -0.133 0.000 2.201 295 L HA -0.086 4.255 4.340 0.001 0.000 0.212 295 L C 1.059 177.780 176.870 -0.247 0.000 1.105 295 L CA 0.744 55.388 54.840 -0.327 0.000 0.775 295 L CB -0.561 41.246 42.059 -0.420 0.000 0.913 295 L HN 0.159 nan 8.230 nan 0.000 0.440 296 E N 0.000 120.105 120.200 -0.158 0.000 2.725 296 E HA 0.000 4.351 4.350 0.001 0.000 0.291 296 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 296 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440