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 2b52_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 E N 1.063 121.236 120.200 -0.044 0.000 2.153 2 E HA -0.101 4.249 4.350 0.001 0.000 0.194 2 E C 0.570 177.095 176.600 -0.125 0.000 0.988 2 E CA 1.895 58.254 56.400 -0.069 0.000 0.811 2 E CB -0.056 29.607 29.700 -0.061 0.000 0.746 2 E HN 0.607 nan 8.360 nan 0.000 0.466 3 N N -0.930 117.642 118.700 -0.214 0.000 2.270 3 N HA 0.162 4.902 4.740 0.001 0.000 0.198 3 N C -0.921 174.148 175.510 -0.736 0.000 1.117 3 N CA 0.046 52.826 53.050 -0.450 0.000 0.845 3 N CB 0.408 38.558 38.487 -0.561 0.000 0.980 3 N HN -0.022 nan 8.380 nan 0.000 0.486 4 F N 0.576 120.465 119.950 -0.102 0.000 2.588 4 F HA 0.412 4.940 4.527 0.001 0.000 0.314 4 F C -0.595 175.144 175.800 -0.103 0.000 1.069 4 F CA -1.152 56.786 58.000 -0.103 0.000 0.931 4 F CB 1.705 40.626 39.000 -0.133 0.000 1.260 4 F HN -0.120 nan 8.300 nan 0.000 0.465 5 Q N 1.244 121.119 119.800 0.125 0.000 2.295 5 Q HA 0.406 4.747 4.340 0.001 0.000 0.259 5 Q C -1.497 174.520 176.000 0.028 0.000 0.966 5 Q CA -1.091 54.731 55.803 0.033 0.000 0.763 5 Q CB 1.933 30.672 28.738 0.001 0.000 1.283 5 Q HN 0.524 nan 8.270 nan 0.000 0.445 6 K N 2.084 122.470 120.400 -0.023 0.000 2.253 6 K HA 0.012 4.332 4.320 0.001 0.000 0.273 6 K C 0.587 177.200 176.600 0.023 0.000 1.118 6 K CA -0.035 56.237 56.287 -0.026 0.000 1.100 6 K CB 0.492 32.882 32.500 -0.183 0.000 0.932 6 K HN 0.476 nan 8.250 nan 0.000 0.433 7 V N 1.960 121.899 119.914 0.042 0.000 2.719 7 V HA -0.082 4.039 4.120 0.001 0.000 0.252 7 V C 0.753 176.880 176.094 0.054 0.000 1.065 7 V CA 1.138 63.454 62.300 0.026 0.000 1.086 7 V CB -0.465 31.351 31.823 -0.012 0.000 0.700 7 V HN 0.781 nan 8.190 nan 0.000 0.467 8 E N -1.008 119.257 120.200 0.110 0.000 2.409 8 E HA 0.254 4.605 4.350 0.001 0.000 0.280 8 E C -1.279 175.458 176.600 0.230 0.000 1.079 8 E CA -0.761 55.720 56.400 0.134 0.000 0.840 8 E CB 1.294 31.042 29.700 0.080 0.000 1.309 8 E HN -0.138 nan 8.360 nan 0.000 0.447 9 K N 3.603 124.103 120.400 0.167 0.000 2.357 9 K HA 0.304 4.624 4.320 0.001 0.000 0.251 9 K C 0.831 177.402 176.600 -0.048 0.000 1.069 9 K CA -0.116 56.194 56.287 0.039 0.000 0.994 9 K CB 0.032 32.551 32.500 0.030 0.000 1.411 9 K HN 0.591 nan 8.250 nan 0.000 0.450 10 I N 1.275 121.820 120.570 -0.041 0.000 2.194 10 I HA -0.218 3.953 4.170 0.001 0.000 0.246 10 I C 1.156 177.229 176.117 -0.073 0.000 1.093 10 I CA 1.340 62.630 61.300 -0.015 0.000 1.355 10 I CB -0.013 38.002 38.000 0.026 0.000 1.046 10 I HN 0.780 nan 8.210 nan 0.000 0.413 11 G N 0.773 109.479 108.800 -0.156 0.000 2.321 11 G HA2 0.034 3.994 3.960 0.001 0.000 0.339 11 G HA3 0.034 3.994 3.960 0.001 0.000 0.339 11 G C -1.100 173.709 174.900 -0.152 0.000 1.518 11 G CA -0.772 44.246 45.100 -0.137 0.000 0.994 11 G HN 0.123 nan 8.290 nan 0.000 0.668 12 E N 1.080 121.211 120.200 -0.114 0.000 2.290 12 E HA 0.523 4.873 4.350 0.001 0.000 0.277 12 E C 0.818 177.382 176.600 -0.060 0.000 1.035 12 E CA 0.279 56.631 56.400 -0.080 0.000 0.873 12 E CB 1.060 30.736 29.700 -0.040 0.000 1.029 12 E HN 1.002 nan 8.360 nan 0.000 0.419 13 G N 2.062 110.840 108.800 -0.037 0.000 2.666 13 G HA2 0.166 4.127 3.960 0.001 0.000 0.207 13 G HA3 0.166 4.127 3.960 0.001 0.000 0.207 13 G C 0.852 175.722 174.900 -0.049 0.000 1.481 13 G CA 0.404 45.484 45.100 -0.033 0.000 1.071 13 G HN 0.628 nan 8.290 nan 0.000 0.572 14 T N -3.819 110.690 114.554 -0.075 0.000 3.039 14 T HA 0.092 4.442 4.350 0.001 0.000 0.250 14 T C 1.571 176.133 174.700 -0.230 0.000 1.052 14 T CA 0.784 62.767 62.100 -0.196 0.000 1.125 14 T CB -0.137 68.535 68.868 -0.326 0.000 0.908 14 T HN 0.259 nan 8.240 nan 0.000 0.473 15 Y N 1.931 122.237 120.300 0.010 0.000 2.458 15 Y HA 0.600 5.150 4.550 0.001 0.000 0.256 15 Y C 1.335 177.245 175.900 0.016 0.000 1.159 15 Y CA -0.401 57.708 58.100 0.016 0.000 1.261 15 Y CB 0.694 39.169 38.460 0.026 0.000 1.119 15 Y HN 0.639 nan 8.280 nan 0.000 0.524 16 G N -0.780 108.105 108.800 0.141 0.000 2.336 16 G HA2 0.307 4.267 3.960 0.001 0.000 0.300 16 G HA3 0.307 4.267 3.960 0.001 0.000 0.300 16 G C -1.356 173.586 174.900 0.070 0.000 1.375 16 G CA -0.641 44.520 45.100 0.101 0.000 0.885 16 G HN 0.115 nan 8.290 nan 0.000 0.599 17 V N -1.573 118.378 119.914 0.062 0.000 2.924 17 V HA 0.710 4.831 4.120 0.001 0.000 0.305 17 V C 0.452 176.521 176.094 -0.041 0.000 1.073 17 V CA -0.688 61.586 62.300 -0.043 0.000 1.098 17 V CB 1.252 33.016 31.823 -0.098 0.000 1.000 17 V HN 0.998 nan 8.190 nan 0.000 0.484 18 V N 4.479 124.275 119.914 -0.197 0.000 2.444 18 V HA 0.531 4.652 4.120 0.001 0.000 0.294 18 V C -0.817 175.142 176.094 -0.225 0.000 1.022 18 V CA -0.379 61.878 62.300 -0.071 0.000 0.850 18 V CB 0.940 32.759 31.823 -0.007 0.000 0.992 18 V HN 0.851 nan 8.190 nan 0.000 0.426 19 Y N 2.020 122.379 120.300 0.099 0.000 2.549 19 Y HA 0.520 5.070 4.550 0.001 0.000 0.339 19 Y C 0.342 176.299 175.900 0.096 0.000 1.053 19 Y CA -1.044 57.106 58.100 0.084 0.000 1.105 19 Y CB 1.805 40.305 38.460 0.066 0.000 1.258 19 Y HN 0.448 nan 8.280 nan 0.000 0.478 20 K N 1.953 122.495 120.400 0.236 0.000 2.266 20 K HA 0.709 5.030 4.320 0.001 0.000 0.274 20 K C -1.009 175.632 176.600 0.068 0.000 1.090 20 K CA -0.230 56.132 56.287 0.125 0.000 0.925 20 K CB 0.117 32.633 32.500 0.028 0.000 1.225 20 K HN 0.792 nan 8.250 nan 0.000 0.458 21 A N 4.294 127.157 122.820 0.071 0.000 2.294 21 A HA 0.497 4.818 4.320 0.001 0.000 0.330 21 A C -0.748 176.887 177.584 0.085 0.000 1.133 21 A CA -0.836 51.252 52.037 0.084 0.000 0.836 21 A CB 0.919 19.975 19.000 0.093 0.000 1.190 21 A HN 0.829 nan 8.150 nan 0.000 0.492 22 R N 1.804 122.367 120.500 0.105 0.000 2.360 22 R HA 0.153 4.493 4.340 0.001 0.000 0.318 22 R C -0.769 175.582 176.300 0.084 0.000 0.950 22 R CA -0.615 55.523 56.100 0.062 0.000 0.837 22 R CB 0.633 30.931 30.300 -0.002 0.000 1.165 22 R HN 0.861 nan 8.270 nan 0.000 0.458 23 N N 3.823 122.569 118.700 0.077 0.000 2.429 23 N HA -0.055 4.686 4.740 0.001 0.000 0.271 23 N C 0.277 175.668 175.510 -0.199 0.000 1.272 23 N CA 0.610 53.554 53.050 -0.176 0.000 0.921 23 N CB 0.895 39.317 38.487 -0.108 0.000 1.128 23 N HN 0.596 nan 8.380 nan 0.000 0.481 24 K N 2.564 122.807 120.400 -0.262 0.000 2.211 24 K HA -0.169 4.151 4.320 0.001 0.000 0.204 24 K C 1.672 178.179 176.600 -0.155 0.000 1.047 24 K CA 1.457 57.639 56.287 -0.174 0.000 0.935 24 K CB 0.023 32.422 32.500 -0.169 0.000 0.728 24 K HN 0.614 nan 8.250 nan 0.000 0.452 25 L N -1.550 119.555 121.223 -0.197 0.000 2.130 25 L HA 0.031 4.372 4.340 0.001 0.000 0.200 25 L C 2.148 178.959 176.870 -0.098 0.000 1.075 25 L CA 1.494 56.250 54.840 -0.139 0.000 0.768 25 L CB -1.144 40.824 42.059 -0.152 0.000 0.933 25 L HN -0.054 nan 8.230 nan 0.000 0.451 26 T N -3.190 111.304 114.554 -0.099 0.000 3.129 26 T HA 0.326 4.676 4.350 0.001 0.000 0.251 26 T C 1.486 176.163 174.700 -0.037 0.000 1.117 26 T CA 0.170 62.238 62.100 -0.053 0.000 1.034 26 T CB -0.582 68.267 68.868 -0.032 0.000 0.968 26 T HN 0.783 nan 8.240 nan 0.000 0.526 27 G N 2.529 111.298 108.800 -0.051 0.000 2.321 27 G HA2 -0.284 3.676 3.960 0.001 0.000 0.287 27 G HA3 -0.284 3.676 3.960 0.001 0.000 0.287 27 G C -0.203 174.689 174.900 -0.014 0.000 1.018 27 G CA 0.566 45.646 45.100 -0.034 0.000 0.855 27 G HN 1.000 nan 8.290 nan 0.000 0.507 28 E N -1.211 118.989 120.200 0.000 0.000 2.212 28 E HA 0.663 5.013 4.350 0.001 0.000 0.270 28 E C 0.227 176.845 176.600 0.029 0.000 0.956 28 E CA -0.804 55.611 56.400 0.024 0.000 0.825 28 E CB 2.353 32.082 29.700 0.049 0.000 1.167 28 E HN 0.742 nan 8.360 nan 0.000 0.400 29 V N 0.172 120.087 119.914 0.001 0.000 2.439 29 V HA 0.643 4.763 4.120 0.001 0.000 0.282 29 V C 0.188 176.290 176.094 0.015 0.000 1.039 29 V CA -0.425 61.825 62.300 -0.084 0.000 0.913 29 V CB 0.566 32.207 31.823 -0.302 0.000 0.983 29 V HN 0.660 nan 8.190 nan 0.000 0.460 30 V N 1.376 121.323 119.914 0.055 0.000 3.167 30 V HA 1.027 5.148 4.120 0.001 0.000 0.310 30 V C 0.079 176.314 176.094 0.235 0.000 1.207 30 V CA -0.625 61.786 62.300 0.186 0.000 1.059 30 V CB 1.586 33.506 31.823 0.161 0.000 1.079 30 V HN 1.658 nan 8.190 nan 0.000 0.446 31 A N 1.883 124.884 122.820 0.302 0.000 2.273 31 A HA 0.775 5.095 4.320 0.001 0.000 0.320 31 A C -0.839 176.886 177.584 0.234 0.000 1.358 31 A CA -0.383 51.846 52.037 0.320 0.000 0.910 31 A CB 0.487 19.688 19.000 0.334 0.000 1.159 31 A HN 1.255 nan 8.150 nan 0.000 0.526 32 L N 2.679 123.999 121.223 0.162 0.000 2.255 32 L HA 0.419 4.759 4.340 0.001 0.000 0.289 32 L C 0.181 177.194 176.870 0.238 0.000 1.046 32 L CA 0.105 54.996 54.840 0.085 0.000 0.816 32 L CB 0.758 42.789 42.059 -0.047 0.000 1.197 32 L HN 0.607 nan 8.230 nan 0.000 0.427 33 K N 5.229 125.776 120.400 0.245 0.000 2.263 33 K HA 0.264 4.584 4.320 0.001 0.000 0.272 33 K C -0.587 176.152 176.600 0.232 0.000 1.033 33 K CA -0.627 55.823 56.287 0.271 0.000 0.884 33 K CB 0.756 33.465 32.500 0.349 0.000 1.107 33 K HN 0.527 nan 8.250 nan 0.000 0.460 34 K N 6.718 127.264 120.400 0.243 0.000 2.284 34 K HA 0.162 4.482 4.320 0.001 0.000 0.287 34 K C -0.285 176.302 176.600 -0.022 0.000 1.081 34 K CA -0.579 55.753 56.287 0.075 0.000 0.910 34 K CB 0.446 33.076 32.500 0.216 0.000 1.088 34 K HN 0.513 nan 8.250 nan 0.000 0.478 35 I N 4.830 125.313 120.570 -0.144 0.000 2.428 35 I HA 0.212 4.382 4.170 0.001 0.000 0.289 35 I C 0.873 176.933 176.117 -0.095 0.000 1.019 35 I CA -0.420 60.833 61.300 -0.078 0.000 1.351 35 I CB 1.108 39.049 38.000 -0.099 0.000 1.412 35 I HN 0.620 nan 8.210 nan 0.000 0.513 42 E N 1.090 121.296 120.200 0.012 0.000 3.167 42 E HA 0.507 4.857 4.350 0.001 0.000 0.210 42 E C 1.010 177.623 176.600 0.023 0.000 1.004 42 E CA -0.128 56.281 56.400 0.016 0.000 1.256 42 E CB 0.226 29.933 29.700 0.011 0.000 1.193 42 E HN 1.551 nan 8.360 nan 0.000 0.448 43 G N -0.111 108.712 108.800 0.038 0.000 3.180 43 G HA2 -0.235 3.726 3.960 0.001 0.000 0.197 43 G HA3 -0.235 3.726 3.960 0.001 0.000 0.197 43 G C 0.072 175.023 174.900 0.085 0.000 1.149 43 G CA -0.280 44.853 45.100 0.055 0.000 0.847 43 G HN 0.699 nan 8.290 nan 0.000 0.469 44 V N 1.477 121.412 119.914 0.035 0.000 3.457 44 V HA -0.094 4.026 4.120 0.001 0.000 0.472 44 V C -1.819 174.259 176.094 -0.026 0.000 0.682 44 V CA -0.074 62.212 62.300 -0.023 0.000 1.992 44 V CB -1.107 30.667 31.823 -0.080 0.000 2.437 44 V HN 0.658 nan 8.190 nan 0.000 0.499 45 P HA 0.146 nan 4.420 nan 0.000 0.262 45 P C 0.897 178.175 177.300 -0.037 0.000 1.182 45 P CA 0.497 63.581 63.100 -0.026 0.000 0.761 45 P CB 0.668 32.350 31.700 -0.029 0.000 0.795 46 S N 0.912 116.607 115.700 -0.009 0.000 2.481 46 S HA -0.101 4.369 4.470 0.001 0.000 0.231 46 S C 1.770 176.360 174.600 -0.017 0.000 0.996 46 S CA 1.414 59.612 58.200 -0.003 0.000 0.942 46 S CB -0.601 62.609 63.200 0.018 0.000 0.768 46 S HN 0.721 nan 8.310 nan 0.000 0.520 47 T N -0.032 114.510 114.554 -0.020 0.000 2.978 47 T HA 0.223 4.574 4.350 0.001 0.000 0.262 47 T C 1.903 176.581 174.700 -0.036 0.000 1.063 47 T CA 0.749 62.837 62.100 -0.020 0.000 1.140 47 T CB -0.296 68.565 68.868 -0.013 0.000 0.886 47 T HN 0.270 nan 8.240 nan 0.000 0.470 48 A N 2.634 125.422 122.820 -0.053 0.000 1.897 48 A HA 0.200 4.520 4.320 0.001 0.000 0.215 48 A C 2.405 179.930 177.584 -0.098 0.000 1.181 48 A CA 1.307 53.296 52.037 -0.079 0.000 0.620 48 A CB -0.864 18.077 19.000 -0.098 0.000 0.821 48 A HN 0.807 nan 8.150 nan 0.000 0.443 49 I N -3.235 117.270 120.570 -0.108 0.000 2.614 49 I HA -0.089 4.081 4.170 0.001 0.000 0.258 49 I C 2.200 178.278 176.117 -0.065 0.000 1.189 49 I CA 1.755 62.985 61.300 -0.115 0.000 1.462 49 I CB -0.274 37.649 38.000 -0.129 0.000 1.092 49 I HN 0.193 nan 8.210 nan 0.000 0.442 50 R N 0.715 121.188 120.500 -0.046 0.000 2.173 50 R HA -0.016 4.325 4.340 0.001 0.000 0.208 50 R C 2.135 178.416 176.300 -0.033 0.000 1.035 50 R CA 0.505 56.588 56.100 -0.029 0.000 1.004 50 R CB 0.147 30.437 30.300 -0.017 0.000 0.917 50 R HN 0.353 nan 8.270 nan 0.000 0.462 51 E N 0.662 120.836 120.200 -0.044 0.000 2.072 51 E HA -0.132 4.219 4.350 0.001 0.000 0.190 51 E C 1.833 178.401 176.600 -0.053 0.000 0.982 51 E CA 0.860 57.234 56.400 -0.043 0.000 0.803 51 E CB 0.021 29.692 29.700 -0.049 0.000 0.755 51 E HN 0.288 nan 8.360 nan 0.000 0.453 52 I N 0.811 121.339 120.570 -0.070 0.000 2.676 52 I HA -0.101 4.070 4.170 0.001 0.000 0.259 52 I C 2.311 178.394 176.117 -0.058 0.000 1.194 52 I CA 0.685 61.941 61.300 -0.074 0.000 1.473 52 I CB -1.128 36.814 38.000 -0.096 0.000 1.096 52 I HN -0.024 nan 8.210 nan 0.000 0.443 53 S N 0.851 116.524 115.700 -0.046 0.000 2.399 53 S HA -0.062 4.408 4.470 0.001 0.000 0.231 53 S C 2.065 176.651 174.600 -0.024 0.000 1.022 53 S CA 0.975 59.157 58.200 -0.030 0.000 0.983 53 S CB -0.007 63.181 63.200 -0.020 0.000 0.803 53 S HN 0.363 nan 8.310 nan 0.000 0.480 54 L N 0.827 122.035 121.223 -0.026 0.000 2.044 54 L HA -0.025 4.315 4.340 0.001 0.000 0.205 54 L C 2.270 179.123 176.870 -0.029 0.000 1.075 54 L CA 0.892 55.721 54.840 -0.019 0.000 0.747 54 L CB -0.664 41.385 42.059 -0.016 0.000 0.903 54 L HN 0.308 nan 8.230 nan 0.000 0.435 55 L N -0.023 121.170 121.223 -0.050 0.000 2.123 55 L HA -0.331 4.010 4.340 0.001 0.000 0.217 55 L C 2.580 179.424 176.870 -0.043 0.000 1.081 55 L CA 1.502 56.300 54.840 -0.071 0.000 0.772 55 L CB -0.751 41.260 42.059 -0.080 0.000 0.890 55 L HN 0.288 nan 8.230 nan 0.000 0.437 56 K N -0.221 120.161 120.400 -0.030 0.000 2.280 56 K HA -0.188 4.132 4.320 0.001 0.000 0.202 56 K C 1.779 178.379 176.600 0.001 0.000 1.047 56 K CA 1.135 57.412 56.287 -0.017 0.000 0.942 56 K CB 0.061 32.549 32.500 -0.021 0.000 0.739 56 K HN 0.251 nan 8.250 nan 0.000 0.457 57 E N 0.177 120.380 120.200 0.005 0.000 2.400 57 E HA -0.010 4.341 4.350 0.001 0.000 0.195 57 E C -0.079 176.549 176.600 0.046 0.000 1.012 57 E CA 0.050 56.466 56.400 0.027 0.000 0.875 57 E CB 0.230 29.950 29.700 0.033 0.000 0.859 57 E HN 0.001 nan 8.360 nan 0.000 0.498 58 L N 2.414 123.651 121.223 0.023 0.000 2.382 58 L HA 0.169 4.509 4.340 0.001 0.000 0.259 58 L C -0.983 175.964 176.870 0.127 0.000 1.291 58 L CA 0.131 55.010 54.840 0.065 0.000 1.176 58 L CB -0.401 41.624 42.059 -0.056 0.000 1.373 58 L HN -0.115 nan 8.230 nan 0.000 0.426 59 N N 2.803 121.574 118.700 0.119 0.000 2.425 59 N HA 0.312 5.053 4.740 0.001 0.000 0.268 59 N C -1.152 174.261 175.510 -0.162 0.000 0.991 59 N CA -0.400 52.655 53.050 0.009 0.000 0.931 59 N CB 1.313 39.791 38.487 -0.014 0.000 1.130 59 N HN 0.557 nan 8.380 nan 0.000 0.493 60 H N 1.202 120.107 119.070 -0.276 0.000 2.930 60 H HA 0.338 4.895 4.556 0.001 0.000 0.371 60 H C -1.983 173.216 175.328 -0.215 0.000 1.169 60 H CA -1.348 54.429 56.048 -0.451 0.000 1.157 60 H CB 2.240 31.653 29.762 -0.583 0.000 1.789 60 H HN 0.212 nan 8.280 nan 0.000 0.547 61 P HA -0.068 nan 4.420 nan 0.000 0.219 61 P C -0.283 176.993 177.300 -0.041 0.000 1.146 61 P CA 1.346 64.292 63.100 -0.256 0.000 0.808 61 P CB 0.216 31.708 31.700 -0.347 0.000 0.779 62 N N -1.111 117.700 118.700 0.186 0.000 2.279 62 N HA 0.215 4.956 4.740 0.001 0.000 0.226 62 N C -0.296 175.312 175.510 0.163 0.000 1.126 62 N CA -0.023 53.137 53.050 0.183 0.000 0.846 62 N CB 0.139 38.742 38.487 0.193 0.000 1.050 62 N HN 0.131 nan 8.380 nan 0.000 0.502 63 I N 0.776 121.443 120.570 0.161 0.000 2.478 63 I HA 0.226 4.397 4.170 0.001 0.000 0.287 63 I C -0.263 175.929 176.117 0.125 0.000 1.042 63 I CA -1.157 60.253 61.300 0.184 0.000 1.067 63 I CB 2.199 40.315 38.000 0.193 0.000 1.233 63 I HN -0.229 nan 8.210 nan 0.000 0.431 64 V N 6.319 126.306 119.914 0.121 0.000 2.506 64 V HA -0.090 4.031 4.120 0.001 0.000 0.296 64 V C 0.790 176.983 176.094 0.165 0.000 1.004 64 V CA 0.198 62.552 62.300 0.090 0.000 1.150 64 V CB 0.039 31.861 31.823 -0.002 0.000 0.911 64 V HN 0.689 nan 8.190 nan 0.000 0.476 65 K N 4.693 125.188 120.400 0.159 0.000 2.412 65 K HA 0.173 4.493 4.320 0.001 0.000 0.281 65 K C -0.439 176.321 176.600 0.266 0.000 1.027 65 K CA -0.669 55.717 56.287 0.164 0.000 0.989 65 K CB 0.540 33.099 32.500 0.098 0.000 0.935 65 K HN 0.523 nan 8.250 nan 0.000 0.475 66 L N 7.095 128.436 121.223 0.196 0.000 2.268 66 L HA 0.145 4.485 4.340 0.001 0.000 0.289 66 L C 0.529 177.370 176.870 -0.049 0.000 1.064 66 L CA 0.213 55.066 54.840 0.022 0.000 0.824 66 L CB 0.491 42.529 42.059 -0.035 0.000 1.202 66 L HN 0.845 nan 8.230 nan 0.000 0.433 67 L N 2.867 124.051 121.223 -0.065 0.000 2.005 67 L HA 0.069 4.410 4.340 0.001 0.000 0.207 67 L C 0.416 177.260 176.870 -0.043 0.000 1.072 67 L CA 1.033 55.861 54.840 -0.020 0.000 0.744 67 L CB -0.190 41.883 42.059 0.023 0.000 0.895 67 L HN 0.632 nan 8.230 nan 0.000 0.433 68 D N -2.313 118.029 120.400 -0.097 0.000 2.664 68 D HA 0.411 5.052 4.640 0.001 0.000 0.292 68 D C -1.393 174.835 176.300 -0.119 0.000 1.214 68 D CA -0.274 53.688 54.000 -0.064 0.000 0.932 68 D CB 3.434 44.243 40.800 0.016 0.000 1.420 68 D HN -0.271 nan 8.370 nan 0.000 0.471 69 V N 1.557 121.438 119.914 -0.055 0.000 2.532 69 V HA 0.464 4.584 4.120 0.001 0.000 0.294 69 V C -1.306 174.808 176.094 0.033 0.000 1.036 69 V CA -0.402 61.870 62.300 -0.047 0.000 0.876 69 V CB 1.026 32.815 31.823 -0.057 0.000 1.012 69 V HN 0.418 nan 8.190 nan 0.000 0.432 70 I N 6.934 127.554 120.570 0.083 0.000 2.330 70 I HA 0.436 4.606 4.170 0.001 0.000 0.289 70 I C -0.060 176.204 176.117 0.244 0.000 1.001 70 I CA -0.388 61.009 61.300 0.162 0.000 1.193 70 I CB 1.249 39.360 38.000 0.185 0.000 1.345 70 I HN 0.707 nan 8.210 nan 0.000 0.461 71 H N 6.267 125.384 119.070 0.078 0.000 2.360 71 H HA 0.292 4.848 4.556 0.001 0.000 0.233 71 H C -0.624 174.744 175.328 0.067 0.000 1.473 71 H CA -0.576 55.503 56.048 0.053 0.000 1.352 71 H CB 0.461 30.231 29.762 0.013 0.000 1.493 71 H HN 0.643 nan 8.280 nan 0.000 0.533 72 T N 0.157 114.807 114.554 0.161 0.000 2.859 72 T HA 0.200 4.551 4.350 0.001 0.000 0.281 72 T C 0.329 175.067 174.700 0.063 0.000 1.005 72 T CA -0.797 61.335 62.100 0.055 0.000 1.025 72 T CB 1.616 70.541 68.868 0.094 0.000 0.977 72 T HN 0.560 nan 8.240 nan 0.000 0.458 73 E N 1.418 121.611 120.200 -0.012 0.000 2.360 73 E HA -0.239 4.111 4.350 0.001 0.000 0.238 73 E C 0.307 176.920 176.600 0.021 0.000 1.186 73 E CA 0.737 57.141 56.400 0.006 0.000 0.719 73 E CB -2.164 27.565 29.700 0.047 0.000 1.236 73 E HN 0.870 nan 8.360 nan 0.000 0.386 74 N N -1.911 116.778 118.700 -0.018 0.000 2.815 74 N HA -0.212 4.528 4.740 0.001 0.000 0.247 74 N C -0.622 174.994 175.510 0.176 0.000 1.030 74 N CA 1.723 54.841 53.050 0.113 0.000 0.881 74 N CB -0.192 38.338 38.487 0.071 0.000 1.134 74 N HN 0.206 nan 8.380 nan 0.000 0.582 75 K N 0.649 121.134 120.400 0.141 0.000 2.156 75 K HA 0.445 4.766 4.320 0.001 0.000 0.271 75 K C -0.074 176.525 176.600 -0.002 0.000 0.995 75 K CA -0.448 55.838 56.287 -0.002 0.000 0.890 75 K CB 1.375 33.850 32.500 -0.041 0.000 1.073 75 K HN 0.162 nan 8.250 nan 0.000 0.454 76 L N 3.941 125.034 121.223 -0.218 0.000 2.305 76 L HA 0.367 4.707 4.340 0.001 0.000 0.284 76 L C -1.247 175.414 176.870 -0.349 0.000 1.013 76 L CA -0.850 53.874 54.840 -0.192 0.000 0.819 76 L CB 0.601 42.529 42.059 -0.219 0.000 1.227 76 L HN 0.498 nan 8.230 nan 0.000 0.417 77 Y N 4.703 124.993 120.300 -0.016 0.000 2.364 77 Y HA 0.515 5.065 4.550 0.001 0.000 0.340 77 Y C -0.360 175.466 175.900 -0.123 0.000 0.975 77 Y CA -0.612 57.455 58.100 -0.056 0.000 1.089 77 Y CB 1.826 40.241 38.460 -0.075 0.000 1.192 77 Y HN 0.327 nan 8.280 nan 0.000 0.454 78 L N 4.434 125.650 121.223 -0.011 0.000 2.319 78 L HA 0.566 4.907 4.340 0.001 0.000 0.281 78 L C -1.029 175.610 176.870 -0.385 0.000 1.005 78 L CA -0.977 53.702 54.840 -0.267 0.000 0.828 78 L CB 1.395 43.294 42.059 -0.267 0.000 1.227 78 L HN 0.332 nan 8.230 nan 0.000 0.415 79 V N 3.951 123.588 119.914 -0.461 0.000 2.350 79 V HA 0.412 4.532 4.120 0.001 0.000 0.276 79 V C -0.231 175.617 176.094 -0.410 0.000 1.028 79 V CA -0.231 61.860 62.300 -0.349 0.000 0.860 79 V CB 0.992 32.643 31.823 -0.286 0.000 0.990 79 V HN 0.368 nan 8.190 nan 0.000 0.453 80 F N 2.241 122.210 119.950 0.031 0.000 2.541 80 F HA 0.504 5.031 4.527 0.001 0.000 0.331 80 F C 0.782 176.636 175.800 0.089 0.000 1.057 80 F CA -1.140 56.894 58.000 0.056 0.000 0.975 80 F CB 1.157 40.192 39.000 0.059 0.000 1.246 80 F HN 0.615 nan 8.300 nan 0.000 0.484 81 E N 0.595 120.977 120.200 0.304 0.000 2.404 81 E HA 0.148 4.499 4.350 0.001 0.000 0.261 81 E C -1.332 175.427 176.600 0.264 0.000 1.074 81 E CA -0.379 56.161 56.400 0.233 0.000 0.917 81 E CB 0.786 30.588 29.700 0.169 0.000 0.965 81 E HN 0.475 nan 8.360 nan 0.000 0.433 82 F N 3.053 123.064 119.950 0.103 0.000 2.385 82 F HA 0.367 4.894 4.527 0.001 0.000 0.360 82 F C -1.413 174.430 175.800 0.071 0.000 1.122 82 F CA -0.902 57.141 58.000 0.072 0.000 1.090 82 F CB 0.531 39.561 39.000 0.050 0.000 1.150 82 F HN 0.378 nan 8.300 nan 0.000 0.472 83 L N 5.654 126.527 121.223 -0.583 0.000 2.352 83 L HA 0.314 4.654 4.340 0.001 0.000 0.269 83 L C 0.699 177.112 176.870 -0.763 0.000 1.034 83 L CA -0.374 54.220 54.840 -0.409 0.000 0.806 83 L CB 1.117 43.033 42.059 -0.237 0.000 1.244 83 L HN 0.601 nan 8.230 nan 0.000 0.447 84 H N -0.613 118.229 119.070 -0.379 0.000 2.548 84 H HA 0.223 4.780 4.556 0.001 0.000 0.268 84 H C -0.124 175.099 175.328 -0.174 0.000 0.975 84 H CA 0.461 56.366 56.048 -0.238 0.000 1.195 84 H CB 0.394 30.150 29.762 -0.009 0.000 1.397 84 H HN 0.468 nan 8.280 nan 0.000 0.572 85 Q N 0.267 119.999 119.800 -0.113 0.000 2.647 85 Q HA 0.162 4.502 4.340 0.001 0.000 0.283 85 Q C -1.784 174.151 176.000 -0.108 0.000 0.943 85 Q CA -0.936 54.822 55.803 -0.074 0.000 0.813 85 Q CB 1.684 30.430 28.738 0.013 0.000 1.477 85 Q HN 0.317 nan 8.270 nan 0.000 0.393 86 D N 0.724 121.081 120.400 -0.072 0.000 2.268 86 D HA 0.248 4.888 4.640 0.001 0.000 0.249 86 D C 0.651 176.934 176.300 -0.029 0.000 1.008 86 D CA -0.741 53.207 54.000 -0.087 0.000 0.939 86 D CB 1.097 41.845 40.800 -0.087 0.000 1.170 86 D HN 0.454 nan 8.370 nan 0.000 0.468 87 L N 0.925 122.109 121.223 -0.065 0.000 2.131 87 L HA -0.082 4.259 4.340 0.001 0.000 0.210 87 L C 2.013 178.931 176.870 0.080 0.000 1.092 87 L CA 1.828 56.676 54.840 0.014 0.000 0.759 87 L CB -0.842 41.169 42.059 -0.080 0.000 0.903 87 L HN 0.622 nan 8.230 nan 0.000 0.435 88 K N -0.017 120.391 120.400 0.014 0.000 2.009 88 K HA -0.199 4.121 4.320 0.001 0.000 0.210 88 K C 2.087 178.717 176.600 0.049 0.000 1.049 88 K CA 1.745 58.046 56.287 0.023 0.000 0.929 88 K CB -0.323 32.169 32.500 -0.015 0.000 0.714 88 K HN 0.143 nan 8.250 nan 0.000 0.440 89 K N -0.307 120.125 120.400 0.054 0.000 2.032 89 K HA -0.141 4.179 4.320 0.001 0.000 0.209 89 K C 2.147 178.820 176.600 0.121 0.000 1.048 89 K CA 1.544 57.874 56.287 0.071 0.000 0.927 89 K CB -0.593 31.948 32.500 0.067 0.000 0.712 89 K HN 0.236 nan 8.250 nan 0.000 0.441 90 F N 1.903 121.861 119.950 0.014 0.000 2.126 90 F HA -0.186 4.342 4.527 0.001 0.000 0.299 90 F C 2.204 178.036 175.800 0.055 0.000 1.096 90 F CA 1.450 59.477 58.000 0.044 0.000 1.255 90 F CB -0.253 38.782 39.000 0.059 0.000 0.997 90 F HN -0.032 nan 8.300 nan 0.000 0.479 91 M N -0.364 119.211 119.600 -0.043 0.000 2.132 91 M HA -0.198 4.283 4.480 0.001 0.000 0.263 91 M C 1.761 177.990 176.300 -0.118 0.000 1.065 91 M CA 1.723 56.949 55.300 -0.124 0.000 1.122 91 M CB -0.664 31.939 32.600 0.005 0.000 1.365 91 M HN -0.003 nan 8.290 nan 0.000 0.411 92 D N 0.782 121.153 120.400 -0.048 0.000 2.178 92 D HA -0.089 4.551 4.640 0.001 0.000 0.201 92 D C 1.857 178.119 176.300 -0.062 0.000 0.980 92 D CA 1.465 55.444 54.000 -0.035 0.000 0.842 92 D CB -0.112 40.687 40.800 -0.001 0.000 0.948 92 D HN 0.357 nan 8.370 nan 0.000 0.472 93 A N 0.062 122.829 122.820 -0.087 0.000 2.119 93 A HA 0.016 4.337 4.320 0.001 0.000 0.216 93 A C 2.094 179.577 177.584 -0.168 0.000 1.152 93 A CA 0.714 52.697 52.037 -0.088 0.000 0.708 93 A CB 0.160 19.145 19.000 -0.025 0.000 0.805 93 A HN 0.071 nan 8.150 nan 0.000 0.460 94 S N -0.841 114.697 115.700 -0.270 0.000 2.539 94 S HA 0.360 4.830 4.470 0.001 0.000 0.221 94 S C 1.857 176.362 174.600 -0.158 0.000 0.987 94 S CA 0.315 58.351 58.200 -0.272 0.000 0.929 94 S CB 0.316 63.236 63.200 -0.467 0.000 0.832 94 S HN 0.705 nan 8.310 nan 0.000 0.492 95 A N 2.254 125.002 122.820 -0.118 0.000 1.997 95 A HA -0.135 4.186 4.320 0.001 0.000 0.221 95 A C 2.010 179.555 177.584 -0.066 0.000 1.172 95 A CA 1.232 53.222 52.037 -0.078 0.000 0.645 95 A CB -0.625 18.342 19.000 -0.055 0.000 0.813 95 A HN 0.489 nan 8.150 nan 0.000 0.454 96 L N -0.946 120.238 121.223 -0.065 0.000 2.056 96 L HA -0.085 4.255 4.340 0.001 0.000 0.207 96 L C 2.305 179.143 176.870 -0.053 0.000 1.078 96 L CA 2.874 57.682 54.840 -0.053 0.000 0.749 96 L CB -0.909 41.121 42.059 -0.048 0.000 0.901 96 L HN 0.499 nan 8.230 nan 0.000 0.433 97 T N -1.436 113.080 114.554 -0.063 0.000 2.969 97 T HA 0.322 4.672 4.350 0.001 0.000 0.250 97 T C 0.714 175.382 174.700 -0.054 0.000 1.021 97 T CA 0.779 62.846 62.100 -0.054 0.000 1.003 97 T CB -0.121 68.715 68.868 -0.054 0.000 1.040 97 T HN 0.701 nan 8.240 nan 0.000 0.492 98 G N 1.490 110.246 108.800 -0.073 0.000 2.777 98 G HA2 -0.111 3.849 3.960 0.001 0.000 0.686 98 G HA3 -0.111 3.849 3.960 0.001 0.000 0.686 98 G C -0.548 174.320 174.900 -0.054 0.000 1.177 98 G CA -0.505 44.556 45.100 -0.065 0.000 0.775 98 G HN 0.598 nan 8.290 nan 0.000 0.613 99 I N 3.833 124.376 120.570 -0.044 0.000 2.683 99 I HA 0.144 4.314 4.170 0.001 0.000 0.286 99 I C -0.967 175.185 176.117 0.059 0.000 1.175 99 I CA -1.079 60.237 61.300 0.027 0.000 1.429 99 I CB 0.590 38.675 38.000 0.142 0.000 1.371 99 I HN 0.376 nan 8.210 nan 0.000 0.569 100 P HA -0.042 nan 4.420 nan 0.000 0.267 100 P C 0.616 177.946 177.300 0.050 0.000 1.205 100 P CA -0.352 62.776 63.100 0.047 0.000 0.765 100 P CB 1.152 32.880 31.700 0.046 0.000 0.828 101 L N 6.242 127.496 121.223 0.052 0.000 2.064 101 L HA -0.156 4.184 4.340 0.001 0.000 0.216 101 L C -0.891 175.996 176.870 0.028 0.000 1.077 101 L CA 2.634 57.518 54.840 0.074 0.000 0.766 101 L CB -2.281 39.821 42.059 0.072 0.000 0.890 101 L HN 0.343 nan 8.230 nan 0.000 0.435 102 P HA -0.171 nan 4.420 nan 0.000 0.218 102 P C 2.187 179.436 177.300 -0.084 0.000 1.149 102 P CA 1.246 64.309 63.100 -0.062 0.000 0.817 102 P CB 0.002 31.667 31.700 -0.058 0.000 0.785 103 L N -1.205 119.965 121.223 -0.088 0.000 2.068 103 L HA -0.087 4.253 4.340 0.001 0.000 0.204 103 L C 2.214 178.949 176.870 -0.226 0.000 1.076 103 L CA 1.346 56.043 54.840 -0.239 0.000 0.753 103 L CB -0.551 41.397 42.059 -0.185 0.000 0.910 103 L HN -0.071 nan 8.230 nan 0.000 0.439 104 I N 0.106 120.686 120.570 0.017 0.000 2.163 104 I HA -0.392 3.778 4.170 0.001 0.000 0.243 104 I C 2.598 178.847 176.117 0.221 0.000 1.085 104 I CA 1.523 62.942 61.300 0.197 0.000 1.347 104 I CB -0.332 37.842 38.000 0.290 0.000 1.044 104 I HN 0.282 nan 8.210 nan 0.000 0.408 105 K N 0.481 120.973 120.400 0.154 0.000 2.057 105 K HA -0.212 4.108 4.320 0.001 0.000 0.207 105 K C 2.369 179.089 176.600 0.200 0.000 1.049 105 K CA 1.793 58.178 56.287 0.163 0.000 0.931 105 K CB -0.096 32.333 32.500 -0.117 0.000 0.714 105 K HN 0.137 nan 8.250 nan 0.000 0.440 106 S N -0.537 115.190 115.700 0.046 0.000 2.356 106 S HA -0.149 4.321 4.470 0.001 0.000 0.223 106 S C 1.876 176.586 174.600 0.184 0.000 1.032 106 S CA 0.989 59.218 58.200 0.048 0.000 1.005 106 S CB -0.379 62.764 63.200 -0.095 0.000 0.867 106 S HN 0.388 nan 8.310 nan 0.000 0.449 107 Y N 1.252 121.613 120.300 0.102 0.000 2.181 107 Y HA -0.011 4.540 4.550 0.001 0.000 0.288 107 Y C 2.278 178.213 175.900 0.058 0.000 1.146 107 Y CA 0.631 58.771 58.100 0.067 0.000 1.164 107 Y CB -1.200 37.303 38.460 0.072 0.000 0.982 107 Y HN 0.300 nan 8.280 nan 0.000 0.515 108 L N -1.043 120.344 121.223 0.272 0.000 2.046 108 L HA -0.202 4.138 4.340 0.001 0.000 0.208 108 L C 2.228 179.128 176.870 0.050 0.000 1.077 108 L CA 1.525 56.455 54.840 0.150 0.000 0.747 108 L CB -1.082 41.064 42.059 0.145 0.000 0.896 108 L HN 0.127 nan 8.230 nan 0.000 0.432 109 F N 0.192 120.053 119.950 -0.148 0.000 2.102 109 F HA -0.250 4.278 4.527 0.001 0.000 0.298 109 F C 2.510 178.173 175.800 -0.229 0.000 1.105 109 F CA 1.977 59.693 58.000 -0.472 0.000 1.239 109 F CB -0.352 38.384 39.000 -0.439 0.000 0.991 109 F HN 0.227 nan 8.300 nan 0.000 0.474 110 Q N -0.019 119.782 119.800 0.002 0.000 2.050 110 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 110 Q C 2.364 178.309 176.000 -0.092 0.000 0.980 110 Q CA 1.926 57.711 55.803 -0.031 0.000 0.840 110 Q CB -0.414 28.378 28.738 0.091 0.000 0.898 110 Q HN 0.453 nan 8.270 nan 0.000 0.424 111 L N 0.346 121.526 121.223 -0.073 0.000 2.083 111 L HA -0.194 4.146 4.340 0.001 0.000 0.209 111 L C 2.305 179.080 176.870 -0.158 0.000 1.083 111 L CA 0.839 55.617 54.840 -0.103 0.000 0.752 111 L CB -0.385 41.623 42.059 -0.085 0.000 0.899 111 L HN 0.267 nan 8.230 nan 0.000 0.433 112 L N -0.795 120.305 121.223 -0.206 0.000 2.093 112 L HA -0.218 4.123 4.340 0.001 0.000 0.208 112 L C 2.706 179.411 176.870 -0.276 0.000 1.085 112 L CA 1.183 55.880 54.840 -0.237 0.000 0.755 112 L CB -0.377 41.505 42.059 -0.295 0.000 0.904 112 L HN 0.356 nan 8.230 nan 0.000 0.435 113 Q N -0.471 119.128 119.800 -0.335 0.000 2.046 113 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 113 Q C 2.313 178.155 176.000 -0.264 0.000 0.975 113 Q CA 1.457 57.106 55.803 -0.256 0.000 0.836 113 Q CB -0.407 28.214 28.738 -0.195 0.000 0.896 113 Q HN 0.596 nan 8.270 nan 0.000 0.428 114 G N 1.179 109.819 108.800 -0.267 0.000 2.459 114 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 114 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 114 G C 1.432 176.185 174.900 -0.245 0.000 1.183 114 G CA 0.629 45.503 45.100 -0.376 0.000 0.776 114 G HN 0.158 nan 8.290 nan 0.000 0.552 115 L N 0.716 121.797 121.223 -0.237 0.000 2.012 115 L HA -0.129 4.212 4.340 0.001 0.000 0.210 115 L C 3.479 180.084 176.870 -0.441 0.000 1.073 115 L CA 1.156 55.753 54.840 -0.404 0.000 0.748 115 L CB -0.586 41.229 42.059 -0.407 0.000 0.891 115 L HN 0.328 nan 8.230 nan 0.000 0.431 116 A N -0.134 122.553 122.820 -0.223 0.000 1.917 116 A HA -0.303 4.017 4.320 0.001 0.000 0.219 116 A C 2.165 179.756 177.584 0.012 0.000 1.182 116 A CA 1.969 53.967 52.037 -0.066 0.000 0.633 116 A CB -0.887 18.088 19.000 -0.041 0.000 0.819 116 A HN 0.416 nan 8.150 nan 0.000 0.448 117 F N 0.415 120.251 119.950 -0.189 0.000 2.084 117 F HA -0.206 4.322 4.527 0.001 0.000 0.296 117 F C 2.559 178.357 175.800 -0.002 0.000 1.111 117 F CA 1.519 59.447 58.000 -0.120 0.000 1.224 117 F CB -0.791 37.961 39.000 -0.412 0.000 0.991 117 F HN 0.324 nan 8.300 nan 0.000 0.471 118 C N 0.205 119.450 119.300 -0.092 0.000 2.413 118 C HA -0.227 4.233 4.460 0.001 0.000 0.277 118 C C 2.689 177.730 174.990 0.085 0.000 1.228 118 C CA 1.602 60.592 59.018 -0.046 0.000 1.731 118 C CB -1.838 25.998 27.740 0.159 0.000 2.042 118 C HN 0.554 nan 8.230 nan 0.000 0.468 119 H N 1.079 120.172 119.070 0.038 0.000 2.390 119 H HA -0.155 4.401 4.556 0.001 0.000 0.298 119 H C 2.423 177.755 175.328 0.007 0.000 1.106 119 H CA 1.565 57.638 56.048 0.041 0.000 1.297 119 H CB -0.144 29.649 29.762 0.052 0.000 1.375 119 H HN 0.623 nan 8.280 nan 0.000 0.509 120 S N 0.250 116.016 115.700 0.111 0.000 2.507 120 S HA -0.131 4.339 4.470 0.001 0.000 0.235 120 S C 1.035 175.558 174.600 -0.128 0.000 0.988 120 S CA 0.973 59.177 58.200 0.005 0.000 0.944 120 S CB -0.160 63.043 63.200 0.006 0.000 0.762 120 S HN 0.494 nan 8.310 nan 0.000 0.526 121 H N 1.168 120.133 119.070 -0.175 0.000 2.505 121 H HA 0.470 5.026 4.556 0.001 0.000 0.286 121 H C 0.277 175.556 175.328 -0.081 0.000 1.072 121 H CA -0.337 55.604 56.048 -0.178 0.000 1.141 121 H CB 0.248 29.817 29.762 -0.322 0.000 1.550 121 H HN 0.089 nan 8.280 nan 0.000 0.547 122 R N -0.534 119.993 120.500 0.045 0.000 3.770 122 R HA -0.113 4.227 4.340 0.001 0.000 0.305 122 R C -1.035 175.314 176.300 0.080 0.000 1.184 122 R CA 0.355 56.482 56.100 0.045 0.000 0.823 122 R CB -2.690 27.616 30.300 0.010 0.000 1.285 122 R HN 0.109 nan 8.270 nan 0.000 0.499 123 V N 1.712 121.706 119.914 0.134 0.000 2.448 123 V HA 0.474 4.594 4.120 0.001 0.000 0.295 123 V C 0.341 176.619 176.094 0.306 0.000 1.025 123 V CA -0.793 61.609 62.300 0.170 0.000 0.859 123 V CB 2.001 33.892 31.823 0.113 0.000 0.988 123 V HN 0.014 nan 8.190 nan 0.000 0.431 124 L N 3.546 124.943 121.223 0.291 0.000 2.331 124 L HA 0.519 4.860 4.340 0.001 0.000 0.275 124 L C 1.197 178.296 176.870 0.382 0.000 1.022 124 L CA -0.172 54.881 54.840 0.355 0.000 0.812 124 L CB 1.039 43.266 42.059 0.280 0.000 1.257 124 L HN 0.657 nan 8.230 nan 0.000 0.435 125 H N 2.259 121.475 119.070 0.243 0.000 2.329 125 H HA 0.069 4.626 4.556 0.001 0.000 0.306 125 H C 0.733 176.113 175.328 0.088 0.000 1.062 125 H CA 1.694 57.760 56.048 0.030 0.000 1.364 125 H CB 0.567 30.143 29.762 -0.310 0.000 1.409 125 H HN 0.619 nan 8.280 nan 0.000 0.519 126 R N -0.930 119.755 120.500 0.309 0.000 3.606 126 R HA -0.193 4.147 4.340 0.001 0.000 0.439 126 R C -0.333 176.075 176.300 0.181 0.000 0.585 126 R CA 1.509 57.746 56.100 0.227 0.000 1.521 126 R CB -1.455 28.992 30.300 0.245 0.000 2.112 126 R HN 0.367 nan 8.270 nan 0.000 0.375 127 D N 0.329 120.927 120.400 0.331 0.000 2.997 127 D HA 0.271 4.912 4.640 0.001 0.000 0.362 127 D C -0.736 175.615 176.300 0.085 0.000 1.298 127 D CA -0.228 53.881 54.000 0.182 0.000 0.756 127 D CB 0.403 41.261 40.800 0.097 0.000 1.216 127 D HN 0.107 nan 8.370 nan 0.000 0.496 128 L N 1.961 123.102 121.223 -0.137 0.000 2.455 128 L HA 0.271 4.611 4.340 0.001 0.000 0.272 128 L C 0.390 177.039 176.870 -0.368 0.000 1.174 128 L CA 0.567 55.110 54.840 -0.494 0.000 0.869 128 L CB 0.382 42.178 42.059 -0.437 0.000 1.130 128 L HN 0.234 nan 8.230 nan 0.000 0.474 129 K N 2.175 122.295 120.400 -0.467 0.000 2.607 129 K HA 0.390 4.711 4.320 0.001 0.000 0.287 129 K C -2.799 173.510 176.600 -0.485 0.000 0.996 129 K CA -1.563 54.319 56.287 -0.675 0.000 0.876 129 K CB 1.220 33.407 32.500 -0.522 0.000 1.496 129 K HN -0.047 nan 8.250 nan 0.000 0.415 130 P HA -0.248 nan 4.420 nan 0.000 0.217 130 P C 0.704 177.891 177.300 -0.188 0.000 1.158 130 P CA 1.738 64.691 63.100 -0.244 0.000 0.887 130 P CB 0.099 31.718 31.700 -0.136 0.000 0.792 131 Q N -1.493 118.200 119.800 -0.178 0.000 2.364 131 Q HA -0.072 4.269 4.340 0.001 0.000 0.207 131 Q C 1.319 177.230 176.000 -0.148 0.000 0.970 131 Q CA 0.948 56.668 55.803 -0.139 0.000 0.888 131 Q CB -0.719 27.946 28.738 -0.123 0.000 0.951 131 Q HN 0.307 nan 8.270 nan 0.000 0.469 132 N N -0.353 118.237 118.700 -0.182 0.000 2.280 132 N HA 0.116 4.856 4.740 0.001 0.000 0.192 132 N C -0.682 174.713 175.510 -0.192 0.000 1.109 132 N CA 0.246 53.198 53.050 -0.164 0.000 0.855 132 N CB 0.613 39.004 38.487 -0.161 0.000 0.974 132 N HN 0.234 nan 8.380 nan 0.000 0.482 133 L N 1.642 122.740 121.223 -0.208 0.000 2.280 133 L HA 0.451 4.791 4.340 0.001 0.000 0.287 133 L C -0.317 176.430 176.870 -0.206 0.000 1.023 133 L CA -0.452 54.258 54.840 -0.218 0.000 0.819 133 L CB 1.461 43.374 42.059 -0.244 0.000 1.212 133 L HN -0.248 nan 8.230 nan 0.000 0.420 134 L N 5.323 126.430 121.223 -0.193 0.000 2.325 134 L HA 0.646 4.986 4.340 0.001 0.000 0.279 134 L C -0.042 176.699 176.870 -0.214 0.000 1.054 134 L CA -0.634 54.091 54.840 -0.191 0.000 0.804 134 L CB 1.630 43.587 42.059 -0.170 0.000 1.200 134 L HN 0.573 nan 8.230 nan 0.000 0.436 135 I N -0.080 120.361 120.570 -0.215 0.000 3.002 135 I HA 0.687 4.858 4.170 0.001 0.000 0.310 135 I C -1.154 174.883 176.117 -0.134 0.000 1.087 135 I CA -0.776 60.393 61.300 -0.218 0.000 1.017 135 I CB 2.372 40.171 38.000 -0.335 0.000 1.226 135 I HN 0.639 nan 8.210 nan 0.000 0.443 136 N N -0.204 118.439 118.700 -0.095 0.000 2.629 136 N HA 0.361 5.101 4.740 0.001 0.000 0.279 136 N C 0.423 175.893 175.510 -0.067 0.000 1.344 136 N CA -0.169 52.846 53.050 -0.058 0.000 0.789 136 N CB 0.909 39.377 38.487 -0.031 0.000 1.508 136 N HN 0.736 nan 8.380 nan 0.000 0.516 137 T N -3.080 111.430 114.554 -0.074 0.000 2.881 137 T HA -0.111 4.240 4.350 0.001 0.000 0.270 137 T C 0.847 175.508 174.700 -0.064 0.000 1.068 137 T CA 1.021 63.073 62.100 -0.079 0.000 1.131 137 T CB -0.383 68.428 68.868 -0.095 0.000 0.871 137 T HN 0.520 nan 8.240 nan 0.000 0.479 138 E N 1.588 121.759 120.200 -0.048 0.000 2.265 138 E HA 0.067 4.418 4.350 0.001 0.000 0.196 138 E C 1.820 178.404 176.600 -0.027 0.000 0.996 138 E CA 0.843 57.221 56.400 -0.035 0.000 0.832 138 E CB -0.625 29.061 29.700 -0.024 0.000 0.756 138 E HN 0.810 nan 8.360 nan 0.000 0.491 139 G N 0.656 109.448 108.800 -0.013 0.000 2.134 139 G HA2 -0.174 3.786 3.960 0.001 0.000 0.209 139 G HA3 -0.174 3.786 3.960 0.001 0.000 0.209 139 G C 0.230 175.200 174.900 0.116 0.000 0.993 139 G CA 0.104 45.217 45.100 0.023 0.000 0.669 139 G HN 0.540 nan 8.290 nan 0.000 0.519 140 A N -0.353 122.514 122.820 0.078 0.000 2.306 140 A HA 0.899 5.220 4.320 0.001 0.000 0.330 140 A C -0.143 177.451 177.584 0.017 0.000 1.146 140 A CA -0.406 51.676 52.037 0.076 0.000 0.827 140 A CB 1.365 20.376 19.000 0.019 0.000 1.178 140 A HN 1.309 nan 8.150 nan 0.000 0.490 141 I N 0.588 121.146 120.570 -0.019 0.000 2.608 141 I HA 0.558 4.728 4.170 0.001 0.000 0.295 141 I C -0.948 175.106 176.117 -0.105 0.000 1.049 141 I CA -0.636 60.548 61.300 -0.194 0.000 1.063 141 I CB 1.806 39.534 38.000 -0.453 0.000 1.248 141 I HN 0.728 nan 8.210 nan 0.000 0.424 142 K N 7.005 127.334 120.400 -0.118 0.000 2.435 142 K HA 0.531 4.852 4.320 0.001 0.000 0.251 142 K C -1.486 175.077 176.600 -0.062 0.000 0.954 142 K CA -0.840 55.417 56.287 -0.050 0.000 0.820 142 K CB 2.556 35.048 32.500 -0.013 0.000 1.292 142 K HN 0.482 nan 8.250 nan 0.000 0.436 143 L N 2.063 123.291 121.223 0.008 0.000 2.367 143 L HA 0.468 4.809 4.340 0.001 0.000 0.275 143 L C 0.034 176.989 176.870 0.143 0.000 1.129 143 L CA -0.052 54.782 54.840 -0.011 0.000 0.839 143 L CB 0.943 43.024 42.059 0.038 0.000 1.133 143 L HN 0.787 nan 8.230 nan 0.000 0.453 144 A N 1.740 124.580 122.820 0.033 0.000 2.569 144 A HA 0.540 4.861 4.320 0.001 0.000 0.290 144 A C -0.250 177.392 177.584 0.098 0.000 1.136 144 A CA -0.393 51.682 52.037 0.063 0.000 0.710 144 A CB 1.242 20.172 19.000 -0.116 0.000 1.303 144 A HN 0.713 nan 8.150 nan 0.000 0.413 145 D N -1.050 119.356 120.400 0.010 0.000 2.689 145 D HA -0.150 4.491 4.640 0.001 0.000 0.237 145 D C -0.502 175.798 176.300 0.000 0.000 1.148 145 D CA 0.752 54.773 54.000 0.035 0.000 0.656 145 D CB -1.625 39.176 40.800 0.001 0.000 1.050 145 D HN 0.403 nan 8.370 nan 0.000 0.426 146 F N -0.071 119.728 119.950 -0.251 0.000 2.628 146 F HA 0.305 4.832 4.527 0.001 0.000 0.346 146 F C 2.125 177.811 175.800 -0.190 0.000 1.188 146 F CA 0.841 58.501 58.000 -0.567 0.000 1.376 146 F CB 0.409 39.255 39.000 -0.258 0.000 1.104 146 F HN 0.122 nan 8.300 nan 0.000 0.616 147 G N 2.967 111.749 108.800 -0.031 0.000 2.621 147 G HA2 0.384 4.344 3.960 0.001 0.000 0.306 147 G HA3 0.384 4.344 3.960 0.001 0.000 0.306 147 G C -0.086 174.979 174.900 0.275 0.000 0.893 147 G CA -0.536 44.698 45.100 0.224 0.000 1.486 147 G HN 0.612 nan 8.290 nan 0.000 0.477 148 L N 2.387 123.778 121.223 0.280 0.000 2.998 148 L HA 0.364 4.705 4.340 0.001 0.000 0.234 148 L C 1.241 178.080 176.870 -0.051 0.000 1.350 148 L CA -0.445 54.372 54.840 -0.038 0.000 1.202 148 L CB -0.396 41.486 42.059 -0.296 0.000 1.583 148 L HN 0.482 nan 8.230 nan 0.000 0.456 162 E N 1.717 121.830 120.200 -0.145 0.000 3.607 162 E HA 0.391 4.742 4.350 0.001 0.000 0.550 162 E C 0.545 177.068 176.600 -0.128 0.000 0.246 162 E CA 1.314 57.596 56.400 -0.198 0.000 3.269 162 E CB 0.403 30.019 29.700 -0.141 0.000 2.315 162 E HN 0.288 nan 8.360 nan 0.000 0.350 163 V N -1.178 118.668 119.914 -0.113 0.000 3.020 163 V HA 0.307 4.428 4.120 0.001 0.000 0.275 163 V C -0.403 175.618 176.094 -0.122 0.000 0.868 163 V CA -0.957 61.283 62.300 -0.099 0.000 1.087 163 V CB 0.520 32.288 31.823 -0.092 0.000 0.954 163 V HN 0.267 nan 8.190 nan 0.000 0.495 164 V N 4.421 124.269 119.914 -0.110 0.000 2.644 164 V HA 0.287 4.407 4.120 0.001 0.000 0.305 164 V C 1.243 177.245 176.094 -0.152 0.000 1.053 164 V CA 1.671 63.895 62.300 -0.127 0.000 1.186 164 V CB 1.354 33.118 31.823 -0.099 0.000 0.895 164 V HN 1.210 nan 8.190 nan 0.000 0.490 165 T N 6.443 120.857 114.554 -0.232 0.000 2.899 165 T HA 0.351 4.702 4.350 0.001 0.000 0.295 165 T C 0.518 175.132 174.700 -0.143 0.000 1.033 165 T CA -0.793 61.099 62.100 -0.348 0.000 1.084 165 T CB 1.228 69.585 68.868 -0.851 0.000 0.979 165 T HN 0.460 nan 8.240 nan 0.000 0.532 166 L N 0.264 121.462 121.223 -0.042 0.000 2.693 166 L HA 0.249 4.590 4.340 0.001 0.000 0.235 166 L C 1.681 178.659 176.870 0.180 0.000 1.127 166 L CA -0.160 54.723 54.840 0.072 0.000 0.914 166 L CB -1.365 40.728 42.059 0.057 0.000 1.193 166 L HN 0.728 nan 8.230 nan 0.000 0.502 167 W N 0.392 121.604 121.300 -0.146 0.000 2.313 167 W HA -0.219 4.441 4.660 0.001 0.000 0.293 167 W C 1.755 178.014 176.519 -0.434 0.000 1.216 167 W CA 0.812 57.936 57.345 -0.369 0.000 1.223 167 W CB -1.321 27.715 29.460 -0.707 0.000 1.138 167 W HN 0.239 nan 8.180 nan 0.000 0.535 168 Y N -0.868 119.640 120.300 0.346 0.000 2.555 168 Y HA 0.285 4.835 4.550 0.001 0.000 0.259 168 Y C 1.154 177.251 175.900 0.329 0.000 1.179 168 Y CA -0.782 57.506 58.100 0.313 0.000 1.230 168 Y CB -0.562 38.003 38.460 0.176 0.000 1.146 168 Y HN -0.334 nan 8.280 nan 0.000 0.526 169 R N 1.833 122.514 120.500 0.301 0.000 2.389 169 R HA 0.531 4.872 4.340 0.001 0.000 0.295 169 R C 0.167 176.414 176.300 -0.089 0.000 1.075 169 R CA -0.074 56.092 56.100 0.110 0.000 1.005 169 R CB 0.374 30.684 30.300 0.017 0.000 0.987 169 R HN 0.248 nan 8.270 nan 0.000 0.452 170 A N 6.515 129.141 122.820 -0.324 0.000 2.407 170 A HA 0.240 4.561 4.320 0.001 0.000 0.248 170 A C -1.562 175.623 177.584 -0.666 0.000 1.082 170 A CA -1.228 50.255 52.037 -0.922 0.000 0.785 170 A CB 0.151 18.851 19.000 -0.500 0.000 1.020 170 A HN 0.797 nan 8.150 nan 0.000 0.489 171 P HA -0.214 nan 4.420 nan 0.000 0.217 171 P C 0.960 178.320 177.300 0.099 0.000 1.150 171 P CA 1.599 64.560 63.100 -0.233 0.000 0.832 171 P CB 0.057 31.729 31.700 -0.047 0.000 0.787 172 E N 0.437 120.734 120.200 0.161 0.000 2.204 172 E HA -0.126 4.224 4.350 0.001 0.000 0.195 172 E C 2.185 178.855 176.600 0.116 0.000 0.990 172 E CA 0.894 57.480 56.400 0.310 0.000 0.821 172 E CB -1.081 28.820 29.700 0.334 0.000 0.750 172 E HN 0.323 nan 8.360 nan 0.000 0.477 173 I N 0.959 121.501 120.570 -0.046 0.000 2.333 173 I HA -0.183 3.988 4.170 0.001 0.000 0.246 173 I C 2.579 178.673 176.117 -0.038 0.000 1.106 173 I CA 0.684 61.928 61.300 -0.093 0.000 1.411 173 I CB -0.167 37.670 38.000 -0.272 0.000 1.082 173 I HN 0.022 nan 8.210 nan 0.000 0.420 174 L N 0.299 121.487 121.223 -0.058 0.000 2.275 174 L HA -0.139 4.202 4.340 0.001 0.000 0.215 174 L C 1.875 178.753 176.870 0.013 0.000 1.119 174 L CA 0.961 55.771 54.840 -0.049 0.000 0.790 174 L CB -0.225 41.768 42.059 -0.111 0.000 0.919 174 L HN 0.298 nan 8.230 nan 0.000 0.443 175 L N -0.526 120.739 121.223 0.069 0.000 2.653 175 L HA 0.233 4.573 4.340 0.001 0.000 0.231 175 L C 1.251 178.180 176.870 0.098 0.000 1.153 175 L CA 0.323 55.236 54.840 0.122 0.000 0.933 175 L CB -0.050 42.099 42.059 0.150 0.000 1.175 175 L HN 0.401 nan 8.230 nan 0.000 0.473 176 G N -0.525 108.318 108.800 0.073 0.000 2.141 176 G HA2 -0.298 3.663 3.960 0.001 0.000 0.242 176 G HA3 -0.298 3.663 3.960 0.001 0.000 0.242 176 G C 0.272 175.214 174.900 0.069 0.000 0.982 176 G CA -0.017 45.120 45.100 0.061 0.000 0.662 176 G HN 0.353 nan 8.290 nan 0.000 0.527 177 C N 1.024 120.389 119.300 0.109 0.000 2.624 177 C HA 0.585 5.045 4.460 0.001 0.000 0.397 177 C C 1.975 177.043 174.990 0.130 0.000 1.331 177 C CA 0.294 59.394 59.018 0.137 0.000 1.716 177 C CB 0.052 27.921 27.740 0.215 0.000 2.452 177 C HN 0.513 nan 8.230 nan 0.000 0.586 178 K N 3.571 123.939 120.400 -0.053 0.000 2.044 178 K HA 0.039 4.359 4.320 0.001 0.000 0.204 178 K C 0.258 176.557 176.600 -0.500 0.000 1.049 178 K CA 1.591 57.690 56.287 -0.313 0.000 0.945 178 K CB -0.162 31.951 32.500 -0.645 0.000 0.724 178 K HN 0.781 nan 8.250 nan 0.000 0.440 179 Y N 1.663 121.933 120.300 -0.051 0.000 2.903 179 Y HA 0.163 4.713 4.550 0.001 0.000 0.387 179 Y C -0.505 175.333 175.900 -0.102 0.000 1.189 179 Y CA -1.684 56.329 58.100 -0.146 0.000 1.856 179 Y CB -1.528 36.894 38.460 -0.064 0.000 1.917 179 Y HN 0.011 nan 8.280 nan 0.000 0.448 180 Y N -1.073 119.291 120.300 0.107 0.000 2.426 180 Y HA 0.456 5.007 4.550 0.001 0.000 0.344 180 Y C 0.756 176.706 175.900 0.084 0.000 1.256 180 Y CA -1.459 56.699 58.100 0.097 0.000 1.451 180 Y CB 0.271 38.771 38.460 0.067 0.000 1.342 180 Y HN 0.223 nan 8.280 nan 0.000 0.600 181 S N -0.398 115.471 115.700 0.282 0.000 2.690 181 S HA 0.234 4.704 4.470 0.001 0.000 0.285 181 S C 1.094 175.770 174.600 0.126 0.000 1.135 181 S CA -0.196 58.091 58.200 0.145 0.000 1.020 181 S CB 0.608 63.855 63.200 0.078 0.000 1.159 181 S HN 0.946 nan 8.310 nan 0.000 0.534 182 T N -2.335 112.178 114.554 -0.069 0.000 3.051 182 T HA 0.068 4.418 4.350 0.001 0.000 0.269 182 T C 1.761 176.367 174.700 -0.157 0.000 1.127 182 T CA 0.785 62.671 62.100 -0.356 0.000 1.107 182 T CB -0.887 67.393 68.868 -0.981 0.000 0.898 182 T HN 0.846 nan 8.240 nan 0.000 0.517 183 A N 1.877 124.698 122.820 0.001 0.000 2.067 183 A HA 0.107 4.428 4.320 0.001 0.000 0.219 183 A C 2.617 180.295 177.584 0.157 0.000 1.158 183 A CA 1.364 53.455 52.037 0.090 0.000 0.661 183 A CB -0.989 18.059 19.000 0.080 0.000 0.801 183 A HN 0.776 nan 8.150 nan 0.000 0.452 184 V N -2.151 117.845 119.914 0.137 0.000 2.594 184 V HA -0.196 3.924 4.120 0.001 0.000 0.253 184 V C 1.589 177.803 176.094 0.200 0.000 1.069 184 V CA 2.353 64.725 62.300 0.121 0.000 1.082 184 V CB -0.725 31.078 31.823 -0.035 0.000 0.680 184 V HN 0.382 nan 8.190 nan 0.000 0.469 185 D N 0.602 121.136 120.400 0.223 0.000 2.123 185 D HA -0.010 4.630 4.640 0.001 0.000 0.200 185 D C 2.004 178.432 176.300 0.212 0.000 0.976 185 D CA 1.360 55.498 54.000 0.229 0.000 0.831 185 D CB -0.106 40.900 40.800 0.344 0.000 0.974 185 D HN 0.498 nan 8.370 nan 0.000 0.469 186 I N 0.850 121.567 120.570 0.244 0.000 2.286 186 I HA -0.200 3.971 4.170 0.001 0.000 0.248 186 I C 2.199 178.439 176.117 0.204 0.000 1.115 186 I CA 0.628 62.047 61.300 0.198 0.000 1.392 186 I CB -0.464 37.652 38.000 0.193 0.000 1.065 186 I HN 0.227 nan 8.210 nan 0.000 0.418 187 W N 1.166 122.520 121.300 0.090 0.000 2.354 187 W HA -0.211 4.449 4.660 0.001 0.000 0.315 187 W C 2.485 179.082 176.519 0.129 0.000 1.206 187 W CA 1.787 59.189 57.345 0.095 0.000 1.290 187 W CB -0.636 28.863 29.460 0.066 0.000 1.152 187 W HN 0.086 nan 8.180 nan 0.000 0.489 188 S N 1.408 117.345 115.700 0.394 0.000 2.359 188 S HA -0.255 4.215 4.470 0.001 0.000 0.224 188 S C 1.737 176.425 174.600 0.147 0.000 1.035 188 S CA 1.774 60.159 58.200 0.309 0.000 1.018 188 S CB -0.955 62.368 63.200 0.206 0.000 0.876 188 S HN 0.259 nan 8.310 nan 0.000 0.448 189 L N 1.962 123.234 121.223 0.081 0.000 2.141 189 L HA 0.062 4.403 4.340 0.001 0.000 0.209 189 L C 2.207 179.128 176.870 0.086 0.000 1.094 189 L CA 1.781 56.647 54.840 0.044 0.000 0.763 189 L CB -1.289 40.782 42.059 0.020 0.000 0.908 189 L HN 0.306 nan 8.230 nan 0.000 0.437 190 G N -1.400 107.426 108.800 0.043 0.000 2.422 190 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 190 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 190 G C 1.556 176.426 174.900 -0.050 0.000 1.146 190 G CA 0.979 46.089 45.100 0.017 0.000 0.769 190 G HN 0.523 nan 8.290 nan 0.000 0.547 191 C N 0.276 119.520 119.300 -0.093 0.000 2.435 191 C HA 0.152 4.612 4.460 0.001 0.000 0.279 191 C C 2.793 177.838 174.990 0.092 0.000 1.321 191 C CA 0.152 59.125 59.018 -0.074 0.000 1.752 191 C CB -0.865 26.923 27.740 0.080 0.000 1.959 191 C HN 0.458 nan 8.230 nan 0.000 0.500 192 I N 0.093 120.768 120.570 0.175 0.000 2.286 192 I HA -0.149 4.021 4.170 0.001 0.000 0.245 192 I C 2.452 178.670 176.117 0.170 0.000 1.104 192 I CA 1.317 62.708 61.300 0.151 0.000 1.397 192 I CB -0.545 37.467 38.000 0.019 0.000 1.072 192 I HN 0.247 nan 8.210 nan 0.000 0.417 193 F N 2.499 122.447 119.950 -0.002 0.000 2.046 193 F HA -0.255 4.272 4.527 0.001 0.000 0.297 193 F C 2.512 178.288 175.800 -0.041 0.000 1.123 193 F CA 1.442 59.444 58.000 0.003 0.000 1.199 193 F CB -0.937 38.053 39.000 -0.016 0.000 0.972 193 F HN 0.023 nan 8.300 nan 0.000 0.474 194 A N -0.069 122.567 122.820 -0.306 0.000 1.917 194 A HA -0.290 4.030 4.320 0.001 0.000 0.219 194 A C 2.291 179.708 177.584 -0.279 0.000 1.182 194 A CA 1.974 53.732 52.037 -0.466 0.000 0.633 194 A CB -1.182 17.537 19.000 -0.469 0.000 0.819 194 A HN 0.622 nan 8.150 nan 0.000 0.448 195 E N -0.808 119.310 120.200 -0.138 0.000 2.110 195 E HA -0.172 4.179 4.350 0.001 0.000 0.193 195 E C 2.042 178.628 176.600 -0.024 0.000 0.988 195 E CA 1.272 57.632 56.400 -0.066 0.000 0.804 195 E CB -0.180 29.553 29.700 0.055 0.000 0.745 195 E HN 0.686 nan 8.360 nan 0.000 0.458 196 M N -0.231 119.389 119.600 0.034 0.000 2.175 196 M HA -0.138 4.343 4.480 0.001 0.000 0.264 196 M C 2.228 178.546 176.300 0.029 0.000 1.063 196 M CA 0.889 56.239 55.300 0.083 0.000 1.119 196 M CB 0.117 32.842 32.600 0.208 0.000 1.377 196 M HN 0.084 nan 8.290 nan 0.000 0.415 197 V N 0.037 119.926 119.914 -0.042 0.000 2.323 197 V HA -0.192 3.929 4.120 0.001 0.000 0.244 197 V C 2.558 178.587 176.094 -0.107 0.000 1.041 197 V CA 2.281 64.529 62.300 -0.086 0.000 1.025 197 V CB -0.917 30.770 31.823 -0.227 0.000 0.656 197 V HN 0.616 nan 8.190 nan 0.000 0.451 198 T N -2.970 111.495 114.554 -0.148 0.000 3.057 198 T HA 0.032 4.382 4.350 0.001 0.000 0.254 198 T C 1.053 175.687 174.700 -0.110 0.000 1.094 198 T CA 0.260 62.274 62.100 -0.143 0.000 1.088 198 T CB -0.081 68.671 68.868 -0.194 0.000 0.934 198 T HN 0.418 nan 8.240 nan 0.000 0.497 199 R N 0.369 120.816 120.500 -0.088 0.000 3.532 199 R HA -0.086 4.254 4.340 0.001 0.000 0.284 199 R C -0.582 175.673 176.300 -0.075 0.000 1.140 199 R CA 0.485 56.546 56.100 -0.065 0.000 0.768 199 R CB -1.944 28.319 30.300 -0.061 0.000 1.252 199 R HN 0.508 nan 8.270 nan 0.000 0.454 200 R N -0.781 119.659 120.500 -0.101 0.000 2.579 200 R HA 0.513 4.853 4.340 0.001 0.000 0.260 200 R C -0.819 175.374 176.300 -0.178 0.000 1.103 200 R CA -0.294 55.727 56.100 -0.132 0.000 0.942 200 R CB 1.616 31.819 30.300 -0.161 0.000 1.251 200 R HN 0.177 nan 8.270 nan 0.000 0.450 201 A N 3.000 125.697 122.820 -0.206 0.000 2.531 201 A HA 0.054 4.374 4.320 0.001 0.000 0.236 201 A C 1.190 178.516 177.584 -0.431 0.000 1.062 201 A CA -0.053 51.812 52.037 -0.285 0.000 0.760 201 A CB 0.251 18.942 19.000 -0.515 0.000 0.995 201 A HN 0.869 nan 8.150 nan 0.000 0.501 202 L N 0.836 121.752 121.223 -0.511 0.000 2.044 202 L HA 0.040 4.380 4.340 0.001 0.000 0.205 202 L C -0.121 176.218 176.870 -0.884 0.000 1.075 202 L CA 1.269 55.614 54.840 -0.825 0.000 0.747 202 L CB -0.093 41.278 42.059 -1.146 0.000 0.903 202 L HN 0.739 nan 8.230 nan 0.000 0.435 203 F N 0.193 119.928 119.950 -0.358 0.000 2.686 203 F HA 0.321 4.848 4.527 0.001 0.000 0.365 203 F C -2.098 173.348 175.800 -0.591 0.000 1.196 203 F CA -2.873 54.915 58.000 -0.354 0.000 1.198 203 F CB 0.298 39.195 39.000 -0.172 0.000 1.454 203 F HN -0.072 nan 8.300 nan 0.000 0.539 204 P HA 0.139 nan 4.420 nan 0.000 0.220 204 P C 0.580 177.471 177.300 -0.681 0.000 1.806 204 P CA 0.257 62.404 63.100 -1.589 0.000 0.976 204 P CB 0.311 31.122 31.700 -1.482 0.000 1.952 205 G N 1.981 110.636 108.800 -0.241 0.000 2.483 205 G HA2 0.165 4.126 3.960 0.001 0.000 0.248 205 G HA3 0.165 4.126 3.960 0.001 0.000 0.248 205 G C 0.513 175.542 174.900 0.214 0.000 1.248 205 G CA -0.384 44.721 45.100 0.009 0.000 0.838 205 G HN 0.300 nan 8.290 nan 0.000 0.566 206 D N -1.668 118.802 120.400 0.116 0.000 2.431 206 D HA 0.124 4.764 4.640 0.001 0.000 0.213 206 D C 0.653 176.985 176.300 0.053 0.000 1.130 206 D CA 0.236 54.314 54.000 0.131 0.000 0.834 206 D CB 0.250 41.111 40.800 0.102 0.000 0.985 206 D HN 0.469 nan 8.370 nan 0.000 0.504 207 S N -1.611 114.099 115.700 0.017 0.000 2.565 207 S HA 0.286 4.757 4.470 0.001 0.000 0.269 207 S C 0.537 175.100 174.600 -0.062 0.000 1.153 207 S CA -0.776 57.410 58.200 -0.023 0.000 0.835 207 S CB 1.933 65.111 63.200 -0.036 0.000 1.122 207 S HN -0.136 nan 8.310 nan 0.000 0.462 208 E N 0.161 120.316 120.200 -0.076 0.000 2.049 208 E HA -0.180 4.171 4.350 0.001 0.000 0.198 208 E C 1.614 178.090 176.600 -0.206 0.000 1.007 208 E CA 1.701 58.034 56.400 -0.112 0.000 0.809 208 E CB -0.264 29.383 29.700 -0.088 0.000 0.749 208 E HN 0.618 nan 8.360 nan 0.000 0.450 209 I N 1.645 122.072 120.570 -0.239 0.000 2.286 209 I HA -0.241 3.929 4.170 0.001 0.000 0.248 209 I C 1.910 177.715 176.117 -0.520 0.000 1.115 209 I CA 1.616 62.648 61.300 -0.447 0.000 1.392 209 I CB -0.211 37.564 38.000 -0.375 0.000 1.065 209 I HN 0.018 nan 8.210 nan 0.000 0.418 210 D N -0.685 119.558 120.400 -0.263 0.000 2.117 210 D HA -0.268 4.372 4.640 0.001 0.000 0.198 210 D C 2.152 178.345 176.300 -0.178 0.000 0.982 210 D CA 1.270 55.174 54.000 -0.160 0.000 0.828 210 D CB -0.129 40.630 40.800 -0.069 0.000 0.967 210 D HN 0.333 nan 8.370 nan 0.000 0.464 211 Q N -0.168 119.531 119.800 -0.169 0.000 2.030 211 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 211 Q C 2.074 177.898 176.000 -0.293 0.000 0.986 211 Q CA 1.274 56.984 55.803 -0.154 0.000 0.843 211 Q CB -0.798 27.890 28.738 -0.085 0.000 0.904 211 Q HN 0.390 nan 8.270 nan 0.000 0.420 212 L N -0.555 120.418 121.223 -0.417 0.000 2.012 212 L HA -0.129 4.212 4.340 0.001 0.000 0.210 212 L C 1.986 178.368 176.870 -0.814 0.000 1.073 212 L CA 1.717 56.148 54.840 -0.682 0.000 0.748 212 L CB -0.707 40.882 42.059 -0.784 0.000 0.891 212 L HN 0.272 nan 8.230 nan 0.000 0.431 213 F N -0.109 119.448 119.950 -0.655 0.000 2.365 213 F HA -0.058 4.469 4.527 0.001 0.000 0.300 213 F C 2.529 177.999 175.800 -0.549 0.000 1.090 213 F CA 0.778 58.464 58.000 -0.522 0.000 1.408 213 F CB -0.902 37.987 39.000 -0.186 0.000 1.060 213 F HN 0.156 nan 8.300 nan 0.000 0.534 214 R N -0.120 120.237 120.500 -0.239 0.000 2.115 214 R HA -0.035 4.305 4.340 0.001 0.000 0.226 214 R C 2.173 178.306 176.300 -0.278 0.000 1.100 214 R CA 1.029 56.994 56.100 -0.224 0.000 0.980 214 R CB -0.296 29.931 30.300 -0.122 0.000 0.875 214 R HN 0.277 nan 8.270 nan 0.000 0.445 215 I N 0.086 120.373 120.570 -0.472 0.000 2.233 215 I HA -0.216 3.955 4.170 0.001 0.000 0.243 215 I C 1.773 177.889 176.117 -0.002 0.000 1.093 215 I CA 1.012 61.920 61.300 -0.652 0.000 1.380 215 I CB -0.252 37.427 38.000 -0.536 0.000 1.067 215 I HN 0.000 nan 8.210 nan 0.000 0.413 216 F N 1.489 121.405 119.950 -0.056 0.000 2.126 216 F HA -0.151 4.377 4.527 0.001 0.000 0.299 216 F C 2.655 178.413 175.800 -0.070 0.000 1.096 216 F CA 1.221 59.281 58.000 0.100 0.000 1.255 216 F CB -1.161 37.987 39.000 0.248 0.000 0.997 216 F HN 0.030 nan 8.300 nan 0.000 0.479 217 R N -0.671 119.640 120.500 -0.315 0.000 2.189 217 R HA -0.083 4.257 4.340 0.001 0.000 0.223 217 R C 1.812 178.031 176.300 -0.135 0.000 1.092 217 R CA 1.569 57.350 56.100 -0.532 0.000 0.989 217 R CB -0.539 29.280 30.300 -0.802 0.000 0.876 217 R HN 0.274 nan 8.270 nan 0.000 0.457 218 T N 0.168 114.726 114.554 0.007 0.000 3.021 218 T HA 0.100 4.450 4.350 0.001 0.000 0.245 218 T C 1.242 176.035 174.700 0.154 0.000 1.028 218 T CA 0.317 62.469 62.100 0.086 0.000 1.139 218 T CB 0.283 69.284 68.868 0.222 0.000 0.884 218 T HN -0.013 nan 8.240 nan 0.000 0.457 219 L N 0.860 122.223 121.223 0.234 0.000 2.640 219 L HA 0.406 4.747 4.340 0.001 0.000 0.230 219 L C 1.249 178.364 176.870 0.409 0.000 1.123 219 L CA 0.301 55.327 54.840 0.309 0.000 0.900 219 L CB -1.464 40.726 42.059 0.219 0.000 1.146 219 L HN 0.424 nan 8.230 nan 0.000 0.484 220 G N 0.340 109.348 108.800 0.346 0.000 2.722 220 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 220 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 220 G C -0.080 174.943 174.900 0.204 0.000 1.282 220 G CA -0.553 44.722 45.100 0.292 0.000 0.817 220 G HN 0.047 nan 8.290 nan 0.000 0.605 221 T N 5.023 119.600 114.554 0.039 0.000 2.817 221 T HA 0.444 4.794 4.350 0.001 0.000 0.295 221 T C -1.185 173.244 174.700 -0.451 0.000 0.958 221 T CA 0.344 62.178 62.100 -0.443 0.000 1.157 221 T CB 1.034 69.702 68.868 -0.334 0.000 0.898 221 T HN 0.654 nan 8.240 nan 0.000 0.536 222 P HA 0.260 nan 4.420 nan 0.000 0.271 222 P C -0.980 176.147 177.300 -0.288 0.000 1.218 222 P CA -0.360 62.393 63.100 -0.578 0.000 0.780 222 P CB 0.852 32.062 31.700 -0.817 0.000 0.901 223 D N -0.045 120.264 120.400 -0.152 0.000 2.732 223 D HA 0.189 4.829 4.640 0.001 0.000 0.292 223 D C 0.819 177.070 176.300 -0.082 0.000 1.135 223 D CA -0.645 53.282 54.000 -0.123 0.000 1.071 223 D CB 0.082 40.842 40.800 -0.067 0.000 1.457 223 D HN 0.104 nan 8.370 nan 0.000 0.547 224 E N -0.441 119.702 120.200 -0.094 0.000 2.333 224 E HA -0.060 4.290 4.350 0.001 0.000 0.198 224 E C 1.872 178.483 176.600 0.018 0.000 1.007 224 E CA 0.481 56.848 56.400 -0.055 0.000 0.845 224 E CB -0.146 29.514 29.700 -0.067 0.000 0.766 224 E HN 0.354 nan 8.360 nan 0.000 0.507 225 V N 0.859 120.788 119.914 0.025 0.000 2.302 225 V HA -0.177 3.944 4.120 0.001 0.000 0.243 225 V C 2.537 178.690 176.094 0.097 0.000 1.036 225 V CA 1.700 64.031 62.300 0.051 0.000 1.020 225 V CB -0.552 31.294 31.823 0.039 0.000 0.657 225 V HN 0.221 nan 8.190 nan 0.000 0.453 226 V N -4.620 115.367 119.914 0.120 0.000 2.951 226 V HA 0.060 4.181 4.120 0.001 0.000 0.255 226 V C 0.806 177.074 176.094 0.290 0.000 1.088 226 V CA 0.469 62.883 62.300 0.190 0.000 1.109 226 V CB -0.094 31.849 31.823 0.199 0.000 0.724 226 V HN 0.595 nan 8.190 nan 0.000 0.471 227 W N 2.346 123.658 121.300 0.019 0.000 2.330 227 W HA 0.603 5.263 4.660 0.001 0.000 0.286 227 W C -3.392 173.114 176.519 -0.021 0.000 1.019 227 W CA -3.413 53.948 57.345 0.026 0.000 1.485 227 W CB 0.877 30.335 29.460 -0.003 0.000 1.457 227 W HN 0.097 nan 8.180 nan 0.000 0.359 228 P HA 0.205 nan 4.420 nan 0.000 0.261 228 P C 0.865 178.206 177.300 0.069 0.000 1.183 228 P CA 2.495 65.674 63.100 0.131 0.000 0.761 228 P CB 0.743 32.518 31.700 0.126 0.000 0.785 229 G N 2.021 110.768 108.800 -0.088 0.000 2.195 229 G HA2 -0.312 3.648 3.960 0.001 0.000 0.246 229 G HA3 -0.312 3.648 3.960 0.001 0.000 0.246 229 G C 1.035 175.703 174.900 -0.386 0.000 0.984 229 G CA 0.156 45.163 45.100 -0.155 0.000 0.633 229 G HN 0.506 nan 8.290 nan 0.000 0.525 230 V N 1.828 121.348 119.914 -0.656 0.000 2.392 230 V HA -0.119 4.001 4.120 0.001 0.000 0.249 230 V C 2.976 178.499 176.094 -0.953 0.000 1.059 230 V CA 3.886 65.542 62.300 -1.073 0.000 1.051 230 V CB -0.508 30.641 31.823 -1.123 0.000 0.658 230 V HN 1.175 nan 8.190 nan 0.000 0.455 231 T N -3.469 110.531 114.554 -0.922 0.000 3.163 231 T HA -0.003 4.347 4.350 0.001 0.000 0.260 231 T C 1.504 175.909 174.700 -0.491 0.000 1.156 231 T CA 1.240 62.611 62.100 -1.214 0.000 1.072 231 T CB -0.103 68.355 68.868 -0.683 0.000 0.937 231 T HN 0.451 nan 8.240 nan 0.000 0.528 232 S N 0.646 116.143 115.700 -0.338 0.000 2.524 232 S HA 0.375 4.845 4.470 0.001 0.000 0.215 232 S C 0.698 175.251 174.600 -0.078 0.000 0.986 232 S CA -0.439 57.679 58.200 -0.137 0.000 0.911 232 S CB -0.106 63.030 63.200 -0.107 0.000 0.805 232 S HN 0.407 nan 8.310 nan 0.000 0.501 233 M N 2.122 121.645 119.600 -0.128 0.000 2.246 233 M HA 0.094 4.575 4.480 0.001 0.000 0.327 233 M C -1.679 174.661 176.300 0.067 0.000 1.090 233 M CA -1.735 53.547 55.300 -0.031 0.000 1.087 233 M CB -0.888 31.677 32.600 -0.058 0.000 1.587 233 M HN -0.136 nan 8.290 nan 0.000 0.444 234 P HA -0.153 nan 4.420 nan 0.000 0.214 234 P C 0.250 177.593 177.300 0.071 0.000 1.163 234 P CA 1.471 64.606 63.100 0.057 0.000 0.889 234 P CB 0.199 31.926 31.700 0.045 0.000 0.790 235 D N -2.674 117.786 120.400 0.100 0.000 2.336 235 D HA 0.009 4.650 4.640 0.001 0.000 0.228 235 D C 0.061 176.472 176.300 0.185 0.000 1.120 235 D CA -0.114 53.950 54.000 0.107 0.000 0.839 235 D CB -0.723 40.142 40.800 0.108 0.000 0.932 235 D HN 0.252 nan 8.370 nan 0.000 0.509 236 Y N 2.151 122.500 120.300 0.081 0.000 2.359 236 Y HA 0.203 4.754 4.550 0.001 0.000 0.334 236 Y C -0.190 175.585 175.900 -0.207 0.000 1.058 236 Y CA -0.398 57.788 58.100 0.142 0.000 1.244 236 Y CB 0.557 39.058 38.460 0.068 0.000 1.187 236 Y HN -0.368 nan 8.280 nan 0.000 0.510 237 K N 8.128 127.567 120.400 -1.602 0.000 2.274 237 K HA 0.290 4.611 4.320 0.001 0.000 0.262 237 K C -2.305 173.487 176.600 -1.347 0.000 0.961 237 K CA -2.238 53.257 56.287 -1.320 0.000 0.833 237 K CB 1.568 33.351 32.500 -1.196 0.000 1.102 237 K HN 0.427 nan 8.250 nan 0.000 0.436 238 P HA -0.146 nan 4.420 nan 0.000 0.221 238 P C 0.663 177.796 177.300 -0.278 0.000 1.145 238 P CA 1.141 64.044 63.100 -0.328 0.000 0.795 238 P CB 0.262 31.889 31.700 -0.121 0.000 0.775 239 S N -2.480 113.011 115.700 -0.349 0.000 2.701 239 S HA 0.074 4.545 4.470 0.001 0.000 0.220 239 S C 0.375 174.890 174.600 -0.143 0.000 0.954 239 S CA -0.322 57.746 58.200 -0.219 0.000 0.936 239 S CB -1.129 61.959 63.200 -0.187 0.000 0.777 239 S HN -0.139 nan 8.310 nan 0.000 0.518 240 F N 3.394 123.255 119.950 -0.147 0.000 2.484 240 F HA 0.417 4.944 4.527 0.001 0.000 0.360 240 F C -1.972 173.661 175.800 -0.277 0.000 1.101 240 F CA -2.653 55.304 58.000 -0.071 0.000 1.251 240 F CB -0.420 38.608 39.000 0.046 0.000 1.132 240 F HN 0.040 nan 8.300 nan 0.000 0.570 241 P HA 0.013 nan 4.420 nan 0.000 0.269 241 P C -0.586 176.256 177.300 -0.764 0.000 1.209 241 P CA -0.125 62.498 63.100 -0.796 0.000 0.776 241 P CB 0.486 31.245 31.700 -1.569 0.000 0.876 242 K N 3.142 123.172 120.400 -0.616 0.000 2.244 242 K HA 0.193 4.514 4.320 0.001 0.000 0.263 242 K C -0.568 175.829 176.600 -0.338 0.000 1.103 242 K CA -0.088 55.980 56.287 -0.366 0.000 0.966 242 K CB 0.171 32.546 32.500 -0.208 0.000 1.429 242 K HN 0.518 nan 8.250 nan 0.000 0.434 243 W N 0.862 122.122 121.300 -0.067 0.000 2.375 243 W HA 0.428 5.088 4.660 0.001 0.000 0.336 243 W C 0.524 177.041 176.519 -0.003 0.000 1.160 243 W CA -1.015 56.316 57.345 -0.024 0.000 1.266 243 W CB 1.143 30.608 29.460 0.008 0.000 1.195 243 W HN 0.369 nan 8.180 nan 0.000 0.599 244 A N 2.676 125.654 122.820 0.264 0.000 2.279 244 A HA 0.544 4.865 4.320 0.001 0.000 0.303 244 A C 0.068 177.759 177.584 0.179 0.000 1.108 244 A CA -0.713 51.425 52.037 0.167 0.000 0.830 244 A CB 0.609 19.680 19.000 0.119 0.000 1.106 244 A HN 0.677 nan 8.150 nan 0.000 0.493 245 R N 0.573 121.166 120.500 0.155 0.000 2.543 245 R HA 0.213 4.554 4.340 0.001 0.000 0.277 245 R C -0.526 175.855 176.300 0.135 0.000 1.074 245 R CA -0.212 55.988 56.100 0.167 0.000 1.076 245 R CB 0.361 30.761 30.300 0.167 0.000 0.993 245 R HN 0.736 nan 8.270 nan 0.000 0.459 246 Q N 1.561 121.441 119.800 0.132 0.000 2.205 246 Q HA 0.143 4.483 4.340 0.001 0.000 0.249 246 Q C -0.856 175.220 176.000 0.126 0.000 0.948 246 Q CA -0.396 55.461 55.803 0.091 0.000 0.895 246 Q CB 1.307 30.067 28.738 0.037 0.000 1.249 246 Q HN 0.598 nan 8.270 nan 0.000 0.458 247 D N 0.653 121.107 120.400 0.090 0.000 2.389 247 D HA 0.010 4.651 4.640 0.001 0.000 0.247 247 D C 0.477 176.860 176.300 0.137 0.000 1.128 247 D CA 0.049 54.120 54.000 0.119 0.000 0.884 247 D CB 0.532 41.370 40.800 0.064 0.000 1.194 247 D HN 0.323 nan 8.370 nan 0.000 0.441 248 F N 1.426 121.345 119.950 -0.051 0.000 2.234 248 F HA -0.176 4.351 4.527 0.001 0.000 0.299 248 F C 2.693 178.439 175.800 -0.089 0.000 1.087 248 F CA 0.988 58.938 58.000 -0.083 0.000 1.340 248 F CB -0.401 38.544 39.000 -0.093 0.000 1.031 248 F HN 0.399 nan 8.300 nan 0.000 0.500 249 S N -0.541 115.217 115.700 0.097 0.000 2.442 249 S HA -0.245 4.226 4.470 0.001 0.000 0.236 249 S C 1.994 176.574 174.600 -0.033 0.000 1.007 249 S CA 1.341 59.553 58.200 0.020 0.000 0.965 249 S CB -0.526 62.688 63.200 0.023 0.000 0.773 249 S HN 0.525 nan 8.310 nan 0.000 0.504 250 K N 0.632 121.004 120.400 -0.046 0.000 2.284 250 K HA 0.167 4.488 4.320 0.001 0.000 0.198 250 K C 1.716 178.232 176.600 -0.139 0.000 1.048 250 K CA 0.662 56.904 56.287 -0.076 0.000 0.987 250 K CB 0.066 32.534 32.500 -0.052 0.000 0.800 250 K HN 0.314 nan 8.250 nan 0.000 0.486 251 V N 1.322 121.112 119.914 -0.205 0.000 2.346 251 V HA -0.105 4.015 4.120 0.001 0.000 0.244 251 V C 1.399 177.282 176.094 -0.352 0.000 1.037 251 V CA 1.403 63.503 62.300 -0.333 0.000 1.029 251 V CB 0.532 32.017 31.823 -0.563 0.000 0.663 251 V HN 0.336 nan 8.190 nan 0.000 0.454 252 V N -1.262 118.453 119.914 -0.331 0.000 2.572 252 V HA 0.496 4.616 4.120 0.001 0.000 0.274 252 V C -2.593 173.378 176.094 -0.204 0.000 1.075 252 V CA -1.815 60.302 62.300 -0.305 0.000 1.237 252 V CB 0.288 31.875 31.823 -0.393 0.000 1.517 252 V HN 0.296 nan 8.190 nan 0.000 0.616 253 P HA 0.474 nan 4.420 nan 0.000 0.286 253 P C -2.679 174.558 177.300 -0.105 0.000 1.261 253 P CA -1.571 61.466 63.100 -0.105 0.000 0.821 253 P CB 1.633 33.283 31.700 -0.084 0.000 1.013 254 P HA 0.276 nan 4.420 nan 0.000 0.203 254 P C -0.755 176.523 177.300 -0.037 0.000 1.874 254 P CA -0.551 62.519 63.100 -0.049 0.000 1.058 254 P CB 0.109 31.790 31.700 -0.032 0.000 1.848 255 L N 2.948 124.132 121.223 -0.065 0.000 2.305 255 L HA 0.288 4.628 4.340 0.001 0.000 0.281 255 L C 0.207 177.075 176.870 -0.004 0.000 1.085 255 L CA -0.207 54.604 54.840 -0.049 0.000 0.813 255 L CB 0.444 42.404 42.059 -0.164 0.000 1.157 255 L HN 0.151 nan 8.230 nan 0.000 0.436 256 D N 2.681 123.116 120.400 0.058 0.000 2.361 256 D HA 0.004 4.644 4.640 0.001 0.000 0.239 256 D C 0.725 177.059 176.300 0.056 0.000 1.200 256 D CA -0.215 53.827 54.000 0.068 0.000 0.915 256 D CB 0.568 41.435 40.800 0.113 0.000 1.170 256 D HN 0.521 nan 8.370 nan 0.000 0.444 257 E N 0.443 120.674 120.200 0.052 0.000 2.114 257 E HA -0.229 4.121 4.350 0.001 0.000 0.199 257 E C 1.347 177.983 176.600 0.061 0.000 1.008 257 E CA 1.375 57.801 56.400 0.044 0.000 0.810 257 E CB -0.223 29.502 29.700 0.041 0.000 0.739 257 E HN 0.559 nan 8.360 nan 0.000 0.456 258 D N -0.358 120.116 120.400 0.123 0.000 2.104 258 D HA -0.115 4.526 4.640 0.001 0.000 0.194 258 D C 1.953 178.251 176.300 -0.004 0.000 0.994 258 D CA 1.550 55.681 54.000 0.219 0.000 0.830 258 D CB -0.675 40.339 40.800 0.356 0.000 0.959 258 D HN 0.312 nan 8.370 nan 0.000 0.452 259 G N 0.324 109.029 108.800 -0.157 0.000 2.433 259 G HA2 -0.291 3.669 3.960 0.001 0.000 0.216 259 G HA3 -0.291 3.669 3.960 0.001 0.000 0.216 259 G C 1.765 176.473 174.900 -0.320 0.000 1.186 259 G CA 0.579 45.271 45.100 -0.680 0.000 0.779 259 G HN 0.204 nan 8.290 nan 0.000 0.543 260 R N 0.017 120.435 120.500 -0.137 0.000 2.091 260 R HA -0.079 4.261 4.340 0.001 0.000 0.238 260 R C 2.952 179.208 176.300 -0.073 0.000 1.136 260 R CA 1.481 57.563 56.100 -0.031 0.000 0.959 260 R CB -0.374 29.947 30.300 0.034 0.000 0.856 260 R HN 0.426 nan 8.270 nan 0.000 0.437 261 S N 0.600 116.259 115.700 -0.068 0.000 2.353 261 S HA -0.160 4.310 4.470 0.001 0.000 0.222 261 S C 1.885 176.442 174.600 -0.072 0.000 1.035 261 S CA 1.366 59.550 58.200 -0.027 0.000 1.025 261 S CB -0.274 63.014 63.200 0.147 0.000 0.902 261 S HN 0.282 nan 8.310 nan 0.000 0.440 262 L N 1.432 122.477 121.223 -0.297 0.000 2.017 262 L HA 0.050 4.390 4.340 0.001 0.000 0.208 262 L C 2.209 178.994 176.870 -0.141 0.000 1.073 262 L CA 1.872 56.430 54.840 -0.470 0.000 0.745 262 L CB -1.081 40.419 42.059 -0.931 0.000 0.894 262 L HN 0.479 nan 8.230 nan 0.000 0.432 263 L N -0.364 120.836 121.223 -0.037 0.000 2.012 263 L HA -0.205 4.135 4.340 0.001 0.000 0.210 263 L C 2.787 179.704 176.870 0.078 0.000 1.073 263 L CA 2.276 57.175 54.840 0.098 0.000 0.748 263 L CB -1.017 41.086 42.059 0.073 0.000 0.891 263 L HN 0.616 nan 8.230 nan 0.000 0.431 264 S N -1.341 114.318 115.700 -0.069 0.000 2.399 264 S HA -0.264 4.206 4.470 0.001 0.000 0.231 264 S C 1.815 176.329 174.600 -0.142 0.000 1.022 264 S CA 1.338 59.318 58.200 -0.366 0.000 0.983 264 S CB -0.749 61.905 63.200 -0.910 0.000 0.803 264 S HN 0.722 nan 8.310 nan 0.000 0.480 265 Q N 0.170 119.969 119.800 -0.002 0.000 2.297 265 Q HA 0.174 4.514 4.340 0.001 0.000 0.204 265 Q C 2.043 178.149 176.000 0.176 0.000 0.962 265 Q CA 1.080 56.998 55.803 0.191 0.000 0.879 265 Q CB -0.323 28.502 28.738 0.145 0.000 0.947 265 Q HN 0.647 nan 8.270 nan 0.000 0.462 266 M N -0.205 119.446 119.600 0.086 0.000 2.476 266 M HA 0.024 4.505 4.480 0.001 0.000 0.262 266 M C 1.163 177.486 176.300 0.038 0.000 1.111 266 M CA 0.797 56.145 55.300 0.080 0.000 1.127 266 M CB 0.462 33.093 32.600 0.053 0.000 1.376 266 M HN 0.105 nan 8.290 nan 0.000 0.465 267 L N -0.838 120.358 121.223 -0.046 0.000 2.741 267 L HA 0.168 4.508 4.340 0.001 0.000 0.237 267 L C 0.411 177.291 176.870 0.017 0.000 1.178 267 L CA -0.379 54.313 54.840 -0.247 0.000 0.973 267 L CB -0.470 41.374 42.059 -0.358 0.000 1.255 267 L HN 0.199 nan 8.230 nan 0.000 0.498 268 H N -0.618 118.493 119.070 0.069 0.000 2.928 268 H HA -0.068 4.489 4.556 0.001 0.000 0.338 268 H C 0.517 175.867 175.328 0.036 0.000 1.047 268 H CA 0.875 56.950 56.048 0.044 0.000 1.435 268 H CB 1.053 30.827 29.762 0.020 0.000 1.428 268 H HN 0.062 nan 8.280 nan 0.000 0.590 269 Y N 0.918 121.265 120.300 0.078 0.000 2.133 269 Y HA -0.188 4.362 4.550 0.001 0.000 0.287 269 Y C 1.470 176.744 175.900 -1.043 0.000 1.134 269 Y CA 1.373 59.294 58.100 -0.298 0.000 1.133 269 Y CB -0.032 38.397 38.460 -0.052 0.000 0.987 269 Y HN 0.582 nan 8.280 nan 0.000 0.502 270 D N 0.774 120.841 120.400 -0.554 0.000 2.342 270 D HA 0.023 4.664 4.640 0.001 0.000 0.260 270 D C -1.966 174.129 176.300 -0.341 0.000 1.278 270 D CA -1.807 51.766 54.000 -0.711 0.000 0.910 270 D CB 1.059 41.745 40.800 -0.190 0.000 1.079 270 D HN 0.057 nan 8.370 nan 0.000 0.496 271 P HA -0.166 nan 4.420 nan 0.000 0.218 271 P C 0.615 177.899 177.300 -0.026 0.000 1.150 271 P CA 1.198 64.246 63.100 -0.087 0.000 0.841 271 P CB 0.281 31.986 31.700 0.009 0.000 0.784 272 N N -1.154 117.532 118.700 -0.023 0.000 2.270 272 N HA -0.068 4.672 4.740 0.001 0.000 0.181 272 N C 1.435 176.914 175.510 -0.051 0.000 1.016 272 N CA 0.910 53.955 53.050 -0.008 0.000 0.870 272 N CB -0.323 38.175 38.487 0.019 0.000 0.979 272 N HN 0.171 nan 8.380 nan 0.000 0.431 273 K N 0.255 120.591 120.400 -0.106 0.000 2.305 273 K HA 0.050 4.370 4.320 0.001 0.000 0.199 273 K C 0.493 176.927 176.600 -0.277 0.000 1.047 273 K CA 0.010 56.154 56.287 -0.240 0.000 0.976 273 K CB 0.219 32.497 32.500 -0.370 0.000 0.765 273 K HN 0.116 nan 8.250 nan 0.000 0.474 274 R N 2.074 122.517 120.500 -0.095 0.000 2.522 274 R HA 0.058 4.398 4.340 0.001 0.000 0.284 274 R C 0.062 176.379 176.300 0.029 0.000 1.032 274 R CA -0.042 56.076 56.100 0.030 0.000 1.049 274 R CB 0.207 30.572 30.300 0.108 0.000 0.956 274 R HN 0.095 nan 8.270 nan 0.000 0.422 275 I N 3.380 123.987 120.570 0.062 0.000 2.872 275 I HA -0.104 4.067 4.170 0.001 0.000 0.291 275 I C 0.324 176.497 176.117 0.093 0.000 1.216 275 I CA 0.554 61.899 61.300 0.075 0.000 1.424 275 I CB 0.709 38.772 38.000 0.106 0.000 1.351 275 I HN 0.801 nan 8.210 nan 0.000 0.592 276 S N 5.718 121.472 115.700 0.091 0.000 2.652 276 S HA 0.442 4.912 4.470 0.001 0.000 0.270 276 S C 0.965 175.636 174.600 0.118 0.000 1.243 276 S CA -0.260 58.005 58.200 0.109 0.000 0.999 276 S CB 1.648 64.903 63.200 0.092 0.000 0.973 276 S HN 0.789 nan 8.310 nan 0.000 0.544 277 A N 1.152 124.054 122.820 0.138 0.000 1.902 277 A HA -0.086 4.234 4.320 0.001 0.000 0.217 277 A C 2.141 179.745 177.584 0.034 0.000 1.181 277 A CA 1.732 53.812 52.037 0.073 0.000 0.623 277 A CB -0.881 18.140 19.000 0.035 0.000 0.818 277 A HN 0.919 nan 8.150 nan 0.000 0.443 278 K N -0.453 119.979 120.400 0.053 0.000 2.097 278 K HA -0.034 4.286 4.320 0.001 0.000 0.205 278 K C 2.133 178.775 176.600 0.070 0.000 1.050 278 K CA 1.064 57.375 56.287 0.040 0.000 0.938 278 K CB -0.282 32.249 32.500 0.052 0.000 0.718 278 K HN 0.377 nan 8.250 nan 0.000 0.442 279 A N 1.030 123.905 122.820 0.091 0.000 1.898 279 A HA -0.073 4.248 4.320 0.001 0.000 0.216 279 A C 2.300 179.989 177.584 0.175 0.000 1.181 279 A CA 1.702 53.809 52.037 0.116 0.000 0.620 279 A CB -0.732 18.330 19.000 0.103 0.000 0.819 279 A HN 0.444 nan 8.150 nan 0.000 0.442 280 A N -0.109 122.818 122.820 0.178 0.000 1.978 280 A HA -0.067 4.254 4.320 0.001 0.000 0.220 280 A C 2.107 179.923 177.584 0.387 0.000 1.170 280 A CA 1.482 53.682 52.037 0.273 0.000 0.636 280 A CB -0.638 18.483 19.000 0.202 0.000 0.810 280 A HN 0.493 nan 8.150 nan 0.000 0.448 281 L N -0.998 120.331 121.223 0.177 0.000 2.127 281 L HA -0.193 4.148 4.340 0.001 0.000 0.211 281 L C 2.747 179.852 176.870 0.390 0.000 1.089 281 L CA 1.062 55.977 54.840 0.126 0.000 0.757 281 L CB -0.407 41.595 42.059 -0.095 0.000 0.899 281 L HN 0.427 nan 8.230 nan 0.000 0.434 282 A N -2.208 120.797 122.820 0.307 0.000 2.238 282 A HA -0.068 4.253 4.320 0.001 0.000 0.208 282 A C 0.919 178.681 177.584 0.297 0.000 1.177 282 A CA -0.069 52.128 52.037 0.267 0.000 0.804 282 A CB -0.701 18.398 19.000 0.164 0.000 0.823 282 A HN 0.315 nan 8.150 nan 0.000 0.482 283 H N 1.386 120.652 119.070 0.327 0.000 2.848 283 H HA 0.088 4.644 4.556 0.001 0.000 0.341 283 H C -1.517 173.930 175.328 0.200 0.000 1.060 283 H CA -1.193 54.998 56.048 0.238 0.000 1.444 283 H CB 1.237 31.132 29.762 0.223 0.000 1.446 283 H HN 0.104 nan 8.280 nan 0.000 0.583 284 P HA -0.205 nan 4.420 nan 0.000 0.224 284 P C 1.431 178.839 177.300 0.181 0.000 1.142 284 P CA 0.786 63.920 63.100 0.056 0.000 0.778 284 P CB -0.219 31.440 31.700 -0.068 0.000 0.764 285 F N 0.535 120.590 119.950 0.175 0.000 2.216 285 F HA -0.076 4.451 4.527 0.001 0.000 0.300 285 F C 1.380 176.972 175.800 -0.348 0.000 1.085 285 F CA 1.113 59.005 58.000 -0.181 0.000 1.326 285 F CB -0.616 38.069 39.000 -0.526 0.000 1.027 285 F HN -0.259 nan 8.300 nan 0.000 0.497 286 F N 0.057 120.056 119.950 0.082 0.000 2.645 286 F HA 0.172 4.700 4.527 0.001 0.000 0.300 286 F C 2.128 177.822 175.800 -0.178 0.000 1.115 286 F CA -0.121 57.785 58.000 -0.157 0.000 1.355 286 F CB -1.013 37.964 39.000 -0.039 0.000 1.026 286 F HN 0.071 nan 8.300 nan 0.000 0.536 287 Q N 1.360 121.164 119.800 0.006 0.000 2.124 287 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 287 Q C 0.526 176.484 176.000 -0.071 0.000 0.977 287 Q CA 1.724 57.520 55.803 -0.011 0.000 0.850 287 Q CB -0.053 28.682 28.738 -0.005 0.000 0.901 287 Q HN 0.482 nan 8.270 nan 0.000 0.429 288 D N 0.243 120.572 120.400 -0.120 0.000 2.894 288 D HA 0.065 4.705 4.640 0.001 0.000 0.273 288 D C -0.143 176.053 176.300 -0.175 0.000 1.328 288 D CA -0.297 53.625 54.000 -0.131 0.000 0.845 288 D CB 0.015 40.745 40.800 -0.117 0.000 1.072 288 D HN -0.046 nan 8.370 nan 0.000 0.484 289 V N 1.421 121.210 119.914 -0.207 0.000 2.583 289 V HA 0.481 4.601 4.120 0.001 0.000 0.287 289 V C 0.107 176.072 176.094 -0.215 0.000 1.051 289 V CA 0.395 62.544 62.300 -0.252 0.000 1.010 289 V CB 1.121 32.675 31.823 -0.447 0.000 0.988 289 V HN 0.602 nan 8.190 nan 0.000 0.478 290 T N 3.040 117.494 114.554 -0.167 0.000 2.883 290 T HA 0.475 4.825 4.350 0.001 0.000 0.296 290 T C -0.667 173.971 174.700 -0.103 0.000 1.117 290 T CA -0.902 61.125 62.100 -0.122 0.000 1.006 290 T CB 1.646 70.456 68.868 -0.096 0.000 1.191 290 T HN 0.669 nan 8.240 nan 0.000 0.508 291 K N 2.084 122.437 120.400 -0.078 0.000 2.360 291 K HA 0.449 4.769 4.320 0.001 0.000 0.235 291 K C -2.470 174.085 176.600 -0.075 0.000 1.077 291 K CA -1.671 54.577 56.287 -0.066 0.000 1.035 291 K CB -0.053 32.427 32.500 -0.034 0.000 1.623 291 K HN 0.408 nan 8.250 nan 0.000 0.462 292 P HA 0.022 nan 4.420 nan 0.000 0.274 292 P C -1.057 176.183 177.300 -0.100 0.000 1.256 292 P CA -0.726 62.320 63.100 -0.090 0.000 0.795 292 P CB 0.786 32.432 31.700 -0.090 0.000 1.038 293 V N -1.512 118.348 119.914 -0.089 0.000 2.398 293 V HA 0.592 4.712 4.120 0.001 0.000 0.286 293 V C -2.159 173.872 176.094 -0.106 0.000 1.026 293 V CA -2.138 60.102 62.300 -0.100 0.000 0.868 293 V CB 0.822 32.581 31.823 -0.106 0.000 0.982 293 V HN 0.472 nan 8.190 nan 0.000 0.443 294 P HA 0.331 nan 4.420 nan 0.000 0.277 294 P C -0.831 176.465 177.300 -0.006 0.000 1.240 294 P CA -0.221 62.867 63.100 -0.019 0.000 0.798 294 P CB 0.633 32.218 31.700 -0.191 0.000 0.979 295 H N 0.736 119.903 119.070 0.161 0.000 2.820 295 H HA 0.285 4.841 4.556 0.001 0.000 0.248 295 H C 0.073 175.520 175.328 0.198 0.000 1.714 295 H CA -0.150 55.981 56.048 0.139 0.000 1.334 295 H CB -0.802 29.035 29.762 0.125 0.000 1.693 295 H HN 0.150 nan 8.280 nan 0.000 0.548 296 L N 1.821 123.156 121.223 0.187 0.000 2.371 296 L HA 0.346 4.686 4.340 0.001 0.000 0.272 296 L C 0.567 177.530 176.870 0.155 0.000 1.124 296 L CA -0.498 54.446 54.840 0.174 0.000 0.816 296 L CB 0.704 42.791 42.059 0.046 0.000 1.129 296 L HN 0.335 nan 8.230 nan 0.000 0.448 297 R N 3.239 123.839 120.500 0.168 0.000 2.320 297 R HA 0.582 4.923 4.340 0.001 0.000 0.319 297 R C -1.176 175.201 176.300 0.128 0.000 0.969 297 R CA -0.215 55.964 56.100 0.131 0.000 0.857 297 R CB 0.390 30.763 30.300 0.121 0.000 1.160 297 R HN 0.505 nan 8.270 nan 0.000 0.491 298 L N 0.000 121.298 121.223 0.126 0.000 2.949 298 L HA 0.000 4.340 4.340 0.001 0.000 0.249 298 L CA 0.000 54.940 54.840 0.166 0.000 0.813 298 L CB 0.000 42.199 42.059 0.234 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502