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 2qnx_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICXXIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.299 176.300 -0.002 0.000 1.140 -10 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 -10 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 -9 T N 0.119 114.672 114.554 -0.002 0.000 2.928 -9 T HA 0.443 4.793 4.350 0.001 0.000 0.296 -9 T C -1.525 173.174 174.700 -0.002 0.000 1.000 -9 T CA -0.501 61.598 62.100 -0.002 0.000 0.989 -9 T CB 1.570 70.436 68.868 -0.002 0.000 1.005 -9 T HN 0.720 nan 8.240 nan 0.000 0.442 -8 E N 4.049 124.248 120.200 -0.002 0.000 2.392 -8 E HA 0.336 4.686 4.350 0.001 0.000 0.264 -8 E C -0.621 175.978 176.600 -0.002 0.000 1.024 -8 E CA -0.274 56.125 56.400 -0.002 0.000 0.903 -8 E CB 0.536 30.236 29.700 -0.001 0.000 0.963 -8 E HN 0.601 nan 8.360 nan 0.000 0.432 -7 I N 3.512 124.081 120.570 -0.002 0.000 2.362 -7 I HA 0.281 4.451 4.170 0.001 0.000 0.289 -7 I C 0.173 176.289 176.117 -0.002 0.000 0.994 -7 I CA -0.766 60.533 61.300 -0.002 0.000 1.158 -7 I CB 1.602 39.601 38.000 -0.003 0.000 1.315 -7 I HN 0.602 nan 8.210 nan 0.000 0.451 -6 A N 4.468 127.287 122.820 -0.001 0.000 2.531 -6 A HA 0.240 4.560 4.320 0.001 0.000 0.236 -6 A C 0.220 177.803 177.584 -0.001 0.000 1.062 -6 A CA 0.393 52.430 52.037 -0.001 0.000 0.760 -6 A CB -0.151 18.848 19.000 -0.001 0.000 0.995 -6 A HN 0.683 nan 8.150 nan 0.000 0.501 -5 T N 2.752 117.306 114.554 -0.000 0.000 2.853 -5 T HA 0.491 4.841 4.350 0.001 0.000 0.317 -5 T C 0.539 175.239 174.700 0.000 0.000 1.059 -5 T CA 0.166 62.267 62.100 0.000 0.000 0.954 -5 T CB 0.351 69.219 68.868 0.000 0.000 0.994 -5 T HN 0.946 nan 8.240 nan 0.000 0.479 -4 T N 0.222 114.777 114.554 0.001 0.000 2.912 -4 T HA 0.777 5.127 4.350 0.001 0.000 0.280 -4 T C -0.102 174.599 174.700 0.001 0.000 0.989 -4 T CA -0.874 61.227 62.100 0.001 0.000 0.995 -4 T CB 1.741 70.610 68.868 0.001 0.000 1.077 -4 T HN 0.361 nan 8.240 nan 0.000 0.531 -3 S N -0.677 115.024 115.700 0.001 0.000 2.562 -3 S HA 0.646 5.116 4.470 0.001 0.000 0.274 -3 S C 0.121 174.721 174.600 -0.000 0.000 1.160 -3 S CA -0.386 57.814 58.200 0.001 0.000 0.933 -3 S CB 0.961 64.162 63.200 0.001 0.000 1.100 -3 S HN 1.261 nan 8.310 nan 0.000 0.468 -2 G N 1.984 110.785 108.800 0.001 0.000 2.543 -2 G HA2 0.718 4.678 3.960 0.001 0.000 0.267 -2 G HA3 0.718 4.678 3.960 0.001 0.000 0.267 -2 G C 0.421 175.319 174.900 -0.003 0.000 1.406 -2 G CA -0.086 45.014 45.100 -0.001 0.000 1.048 -2 G HN 1.066 nan 8.290 nan 0.000 0.548 2 S N 0.807 116.507 115.700 0.000 0.000 2.442 2 S HA 0.763 5.233 4.470 0.001 0.000 0.297 2 S C -0.269 174.337 174.600 0.009 0.000 1.131 2 S CA -0.170 58.037 58.200 0.011 0.000 1.092 2 S CB 1.585 64.791 63.200 0.010 0.000 0.998 2 S HN 0.851 nan 8.310 nan 0.000 0.478 3 V N 2.739 122.665 119.914 0.021 0.000 2.808 3 V HA 0.868 4.988 4.120 0.001 0.000 0.308 3 V C 0.618 176.729 176.094 0.029 0.000 1.099 3 V CA -0.122 62.188 62.300 0.017 0.000 0.920 3 V CB 1.891 33.719 31.823 0.010 0.000 1.014 3 V HN 1.200 nan 8.190 nan 0.000 0.425 4 G N 2.581 111.399 108.800 0.030 0.000 3.135 4 G HA2 0.727 4.687 3.960 0.001 0.000 0.278 4 G HA3 0.727 4.687 3.960 0.001 0.000 0.278 4 G C -1.540 173.381 174.900 0.035 0.000 1.302 4 G CA -0.891 44.233 45.100 0.039 0.000 0.880 4 G HN 0.576 nan 8.290 nan 0.000 0.574 5 L N 1.451 122.703 121.223 0.047 0.000 2.257 5 L HA 0.355 4.695 4.340 0.001 0.000 0.290 5 L C 1.076 177.975 176.870 0.048 0.000 1.044 5 L CA -0.481 54.390 54.840 0.052 0.000 0.810 5 L CB 1.487 43.589 42.059 0.072 0.000 1.193 5 L HN 0.393 nan 8.230 nan 0.000 0.425 6 L N 1.893 123.140 121.223 0.041 0.000 2.162 6 L HA 0.078 4.418 4.340 0.001 0.000 0.205 6 L C 0.750 177.642 176.870 0.038 0.000 1.086 6 L CA 0.543 55.404 54.840 0.035 0.000 0.778 6 L CB -0.066 42.008 42.059 0.026 0.000 0.928 6 L HN 0.806 nan 8.230 nan 0.000 0.446 7 S N -2.190 113.535 115.700 0.043 0.000 2.565 7 S HA 0.479 4.949 4.470 0.001 0.000 0.274 7 S C -1.177 173.455 174.600 0.054 0.000 1.144 7 S CA -0.875 57.351 58.200 0.043 0.000 0.849 7 S CB 2.034 65.254 63.200 0.034 0.000 1.103 7 S HN -0.179 nan 8.310 nan 0.000 0.455 8 V N 0.986 120.930 119.914 0.050 0.000 2.667 8 V HA 0.938 5.059 4.120 0.001 0.000 0.308 8 V C 0.302 176.421 176.094 0.041 0.000 1.048 8 V CA 0.405 62.737 62.300 0.052 0.000 0.928 8 V CB 1.725 33.575 31.823 0.045 0.000 1.004 8 V HN 1.554 nan 8.190 nan 0.000 0.444 9 G N 3.757 112.583 108.800 0.044 0.000 2.719 9 G HA2 0.780 4.740 3.960 0.001 0.000 0.298 9 G HA3 0.780 4.740 3.960 0.001 0.000 0.298 9 G C -1.136 173.795 174.900 0.052 0.000 1.433 9 G CA -0.033 45.094 45.100 0.045 0.000 1.034 9 G HN 1.232 nan 8.290 nan 0.000 0.517 10 A N 1.398 124.253 122.820 0.059 0.000 2.355 10 A HA 0.821 5.141 4.320 0.001 0.000 0.324 10 A C -1.758 175.908 177.584 0.136 0.000 1.117 10 A CA -0.763 51.315 52.037 0.069 0.000 0.785 10 A CB 1.715 20.731 19.000 0.026 0.000 1.254 10 A HN 1.177 nan 8.150 nan 0.000 0.453 11 Y N 1.463 121.768 120.300 0.009 0.000 2.361 11 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 11 Y C -0.287 175.628 175.900 0.025 0.000 0.965 11 Y CA -0.547 57.563 58.100 0.017 0.000 1.091 11 Y CB 1.467 39.938 38.460 0.018 0.000 1.182 11 Y HN 0.721 nan 8.280 nan 0.000 0.450 12 R N 6.670 126.773 120.500 -0.661 0.000 2.561 12 R HA 0.454 4.794 4.340 0.001 0.000 0.297 12 R C -2.784 173.068 176.300 -0.747 0.000 0.969 12 R CA -1.989 53.810 56.100 -0.502 0.000 0.879 12 R CB 1.811 31.986 30.300 -0.208 0.000 1.178 12 R HN 0.481 nan 8.270 nan 0.000 0.445 13 P HA -0.008 nan 4.420 nan 0.000 0.271 13 P C 0.391 177.619 177.300 -0.119 0.000 1.233 13 P CA -0.290 62.676 63.100 -0.223 0.000 0.789 13 P CB 0.783 32.503 31.700 0.032 0.000 0.951 14 E N 0.635 120.815 120.200 -0.033 0.000 2.017 14 E HA -0.157 4.193 4.350 0.001 0.000 0.193 14 E C 0.849 177.449 176.600 -0.001 0.000 0.997 14 E CA 1.050 57.442 56.400 -0.013 0.000 0.804 14 E CB -0.101 29.613 29.700 0.023 0.000 0.757 14 E HN 0.366 nan 8.360 nan 0.000 0.448 15 R N 1.530 122.048 120.500 0.030 0.000 2.484 15 R HA 0.058 4.399 4.340 0.001 0.000 0.293 15 R C -0.849 175.451 176.300 -0.000 0.000 1.023 15 R CA -0.047 56.069 56.100 0.027 0.000 1.037 15 R CB 0.382 30.720 30.300 0.063 0.000 0.951 15 R HN -0.171 nan 8.270 nan 0.000 0.418 16 V N 6.268 126.164 119.914 -0.030 0.000 2.350 16 V HA 0.172 4.292 4.120 0.001 0.000 0.276 16 V C -0.071 175.961 176.094 -0.104 0.000 1.028 16 V CA -0.696 61.572 62.300 -0.054 0.000 0.860 16 V CB 1.539 33.340 31.823 -0.035 0.000 0.990 16 V HN 0.485 nan 8.190 nan 0.000 0.453 17 V N 5.114 124.910 119.914 -0.196 0.000 2.320 17 V HA 0.278 4.399 4.120 0.001 0.000 0.265 17 V C 0.849 176.835 176.094 -0.180 0.000 1.048 17 V CA -0.348 61.779 62.300 -0.288 0.000 0.865 17 V CB 1.124 32.526 31.823 -0.701 0.000 1.043 17 V HN 1.017 nan 8.190 nan 0.000 0.474 18 T N 1.224 115.712 114.554 -0.110 0.000 2.904 18 T HA 0.186 4.536 4.350 0.001 0.000 0.290 18 T C 1.237 175.903 174.700 -0.057 0.000 1.018 18 T CA -0.520 61.544 62.100 -0.061 0.000 1.075 18 T CB 0.916 69.759 68.868 -0.041 0.000 0.986 18 T HN 0.403 nan 8.240 nan 0.000 0.523 19 N N 2.027 120.708 118.700 -0.032 0.000 2.036 19 N HA -0.209 4.531 4.740 0.001 0.000 0.199 19 N C 2.229 177.720 175.510 -0.032 0.000 1.036 19 N CA 2.223 55.260 53.050 -0.021 0.000 0.870 19 N CB -1.309 37.167 38.487 -0.018 0.000 1.055 19 N HN 0.958 nan 8.380 nan 0.000 0.436 20 D N 0.611 120.989 120.400 -0.036 0.000 2.170 20 D HA -0.201 4.440 4.640 0.001 0.000 0.193 20 D C 1.457 177.732 176.300 -0.042 0.000 1.004 20 D CA 1.591 55.568 54.000 -0.039 0.000 0.860 20 D CB -0.681 40.097 40.800 -0.035 0.000 0.931 20 D HN 0.505 nan 8.370 nan 0.000 0.448 21 E N -0.882 119.289 120.200 -0.048 0.000 2.382 21 E HA 0.357 4.707 4.350 0.001 0.000 0.190 21 E C -0.047 176.523 176.600 -0.049 0.000 1.125 21 E CA 0.114 56.483 56.400 -0.052 0.000 0.929 21 E CB -0.516 29.143 29.700 -0.069 0.000 1.053 21 E HN 0.732 nan 8.360 nan 0.000 0.475 22 I N -0.282 120.266 120.570 -0.037 0.000 2.590 22 I HA 0.562 4.732 4.170 0.001 0.000 0.283 22 I C -0.246 175.853 176.117 -0.030 0.000 1.154 22 I CA -0.554 60.733 61.300 -0.021 0.000 1.067 22 I CB 0.447 38.459 38.000 0.021 0.000 1.243 22 I HN 0.280 nan 8.210 nan 0.000 0.451 27 D N 0.154 120.452 120.400 -0.171 0.000 3.204 27 D HA 0.868 5.509 4.640 0.001 0.000 0.220 27 D C -0.484 175.566 176.300 -0.417 0.000 1.451 27 D CA 1.123 54.985 54.000 -0.229 0.000 1.183 27 D CB -0.136 40.548 40.800 -0.194 0.000 1.348 27 D HN 2.572 nan 8.370 nan 0.000 0.664 28 S N -0.512 114.955 115.700 -0.387 0.000 2.900 28 S HA 1.033 5.503 4.470 0.001 0.000 0.320 28 S C 0.321 174.757 174.600 -0.273 0.000 1.130 28 S CA 0.017 57.882 58.200 -0.559 0.000 0.863 28 S CB 1.551 64.408 63.200 -0.571 0.000 1.295 28 S HN 1.779 nan 8.310 nan 0.000 0.596 29 S N -0.818 114.794 115.700 -0.148 0.000 2.587 29 S HA 0.495 4.965 4.470 0.001 0.000 0.269 29 S C -0.448 174.171 174.600 0.031 0.000 1.154 29 S CA -0.475 57.709 58.200 -0.027 0.000 0.824 29 S CB 0.745 63.953 63.200 0.013 0.000 1.118 29 S HN 0.477 nan 8.310 nan 0.000 0.462 30 D N 0.986 121.393 120.400 0.012 0.000 2.116 30 D HA -0.137 4.503 4.640 0.001 0.000 0.193 30 D C 1.489 177.824 176.300 0.059 0.000 0.998 30 D CA 1.813 55.821 54.000 0.014 0.000 0.836 30 D CB 0.010 40.802 40.800 -0.015 0.000 0.951 30 D HN 0.738 nan 8.370 nan 0.000 0.449 31 E N -0.442 119.800 120.200 0.072 0.000 2.285 31 E HA -0.109 4.242 4.350 0.001 0.000 0.194 31 E C 2.018 178.689 176.600 0.117 0.000 0.997 31 E CA 0.020 56.477 56.400 0.096 0.000 0.845 31 E CB -0.007 29.733 29.700 0.066 0.000 0.782 31 E HN 0.463 nan 8.360 nan 0.000 0.491 32 W N 1.796 123.057 121.300 -0.065 0.000 2.380 32 W HA -0.133 4.527 4.660 0.001 0.000 0.317 32 W C 1.703 178.121 176.519 -0.168 0.000 1.196 32 W CA 1.141 58.420 57.345 -0.110 0.000 1.307 32 W CB -0.433 28.943 29.460 -0.140 0.000 1.157 32 W HN -0.042 nan 8.180 nan 0.000 0.483 33 I N -0.031 120.604 120.570 0.107 0.000 2.226 33 I HA -0.338 3.832 4.170 0.001 0.000 0.245 33 I C 2.502 178.575 176.117 -0.073 0.000 1.100 33 I CA 1.662 62.884 61.300 -0.131 0.000 1.374 33 I CB -0.988 36.871 38.000 -0.235 0.000 1.057 33 I HN -0.080 nan 8.210 nan 0.000 0.413 34 Y N 1.665 121.902 120.300 -0.105 0.000 2.274 34 Y HA -0.243 4.308 4.550 0.001 0.000 0.290 34 Y C 2.593 178.430 175.900 -0.105 0.000 1.145 34 Y CA 1.819 59.864 58.100 -0.091 0.000 1.203 34 Y CB -0.452 37.964 38.460 -0.073 0.000 0.984 34 Y HN 0.080 nan 8.280 nan 0.000 0.533 35 T N 1.075 115.530 114.554 -0.165 0.000 2.770 35 T HA -0.107 4.243 4.350 0.001 0.000 0.263 35 T C 1.752 176.277 174.700 -0.291 0.000 1.039 35 T CA 1.545 63.495 62.100 -0.249 0.000 1.142 35 T CB -0.036 68.701 68.868 -0.219 0.000 0.868 35 T HN 0.311 nan 8.240 nan 0.000 0.435 36 R N 1.329 121.643 120.500 -0.311 0.000 2.210 36 R HA 0.109 4.449 4.340 0.001 0.000 0.203 36 R C 2.243 178.487 176.300 -0.094 0.000 1.010 36 R CA 1.301 57.264 56.100 -0.228 0.000 1.008 36 R CB -1.204 28.933 30.300 -0.271 0.000 0.923 36 R HN 0.608 nan 8.270 nan 0.000 0.469 37 T N -4.472 110.016 114.554 -0.110 0.000 3.019 37 T HA 0.299 4.650 4.350 0.001 0.000 0.247 37 T C 1.442 176.060 174.700 -0.136 0.000 0.992 37 T CA 0.693 62.768 62.100 -0.040 0.000 1.036 37 T CB 0.568 69.486 68.868 0.083 0.000 1.063 37 T HN 0.307 nan 8.240 nan 0.000 0.476 38 G N 1.713 110.337 108.800 -0.294 0.000 2.175 38 G HA2 -0.173 3.787 3.960 0.001 0.000 0.244 38 G HA3 -0.173 3.787 3.960 0.001 0.000 0.244 38 G C 0.015 174.850 174.900 -0.109 0.000 0.982 38 G CA 0.056 44.895 45.100 -0.436 0.000 0.641 38 G HN 0.684 nan 8.290 nan 0.000 0.527 39 I N -0.061 120.511 120.570 0.003 0.000 2.519 39 I HA 0.472 4.642 4.170 0.001 0.000 0.287 39 I C 1.235 177.441 176.117 0.150 0.000 1.047 39 I CA 0.000 61.338 61.300 0.063 0.000 1.381 39 I CB 1.579 39.620 38.000 0.068 0.000 1.417 39 I HN 0.076 nan 8.210 nan 0.000 0.540 40 K N 1.792 122.199 120.400 0.012 0.000 2.410 40 K HA 0.183 4.503 4.320 0.001 0.000 0.204 40 K C 0.129 176.719 176.600 -0.017 0.000 1.268 40 K CA 0.509 56.770 56.287 -0.043 0.000 0.896 40 K CB 0.671 33.038 32.500 -0.222 0.000 1.401 40 K HN 0.853 nan 8.250 nan 0.000 0.479 41 T N -0.685 113.864 114.554 -0.010 0.000 2.865 41 T HA 0.629 4.979 4.350 0.001 0.000 0.294 41 T C -1.126 173.596 174.700 0.036 0.000 1.119 41 T CA -1.089 61.032 62.100 0.035 0.000 1.007 41 T CB 2.038 70.966 68.868 0.100 0.000 1.225 41 T HN 0.193 nan 8.240 nan 0.000 0.515 42 R N -0.052 120.453 120.500 0.009 0.000 2.781 42 R HA 0.600 4.940 4.340 0.001 0.000 0.269 42 R C -1.521 174.786 176.300 0.012 0.000 1.025 42 R CA -1.073 55.054 56.100 0.046 0.000 0.914 42 R CB 1.507 31.870 30.300 0.105 0.000 1.236 42 R HN 0.746 nan 8.270 nan 0.000 0.465 43 R N 0.869 121.438 120.500 0.115 0.000 2.589 43 R HA 0.519 4.859 4.340 0.001 0.000 0.293 43 R C -1.046 175.506 176.300 0.419 0.000 0.963 43 R CA -0.768 55.414 56.100 0.137 0.000 0.905 43 R CB 1.272 31.615 30.300 0.072 0.000 1.144 43 R HN 0.320 nan 8.270 nan 0.000 0.459 44 F N 0.794 120.774 119.950 0.050 0.000 2.482 44 F HA 0.459 4.987 4.527 0.000 0.000 0.331 44 F C 0.584 176.426 175.800 0.070 0.000 1.115 44 F CA -1.662 56.380 58.000 0.070 0.000 0.955 44 F CB 1.718 40.760 39.000 0.070 0.000 1.136 44 F HN 0.591 nan 8.300 nan 0.000 0.452 45 A N 2.149 125.100 122.820 0.218 0.000 2.351 45 A HA 0.696 5.017 4.320 0.001 0.000 0.257 45 A C 0.122 177.798 177.584 0.153 0.000 1.087 45 A CA -0.033 52.110 52.037 0.176 0.000 0.798 45 A CB 0.102 19.200 19.000 0.163 0.000 1.033 45 A HN 0.927 nan 8.150 nan 0.000 0.488 46 A N 0.554 123.458 122.820 0.141 0.000 2.313 46 A HA 0.379 4.700 4.320 0.001 0.000 0.261 46 A C 0.806 178.444 177.584 0.089 0.000 1.090 46 A CA -0.010 52.094 52.037 0.112 0.000 0.807 46 A CB 0.066 19.126 19.000 0.101 0.000 1.055 46 A HN 0.838 nan 8.150 nan 0.000 0.492 47 D N 0.342 120.786 120.400 0.073 0.000 2.221 47 D HA -0.168 4.472 4.640 0.001 0.000 0.204 47 D C 0.656 176.986 176.300 0.049 0.000 0.982 47 D CA 1.780 55.813 54.000 0.055 0.000 0.857 47 D CB -0.090 40.738 40.800 0.046 0.000 0.934 47 D HN 0.765 nan 8.370 nan 0.000 0.475 48 D N 0.426 120.856 120.400 0.050 0.000 2.340 48 D HA -0.039 4.601 4.640 0.001 0.000 0.220 48 D C 0.484 176.811 176.300 0.044 0.000 1.039 48 D CA 0.115 54.139 54.000 0.041 0.000 0.866 48 D CB -0.161 40.660 40.800 0.034 0.000 0.913 48 D HN 0.187 nan 8.370 nan 0.000 0.523 49 E N 0.060 120.298 120.200 0.062 0.000 2.280 49 E HA 0.469 4.820 4.350 0.001 0.000 0.264 49 E C -0.038 176.601 176.600 0.066 0.000 1.064 49 E CA -0.585 55.854 56.400 0.065 0.000 0.900 49 E CB 1.368 31.131 29.700 0.106 0.000 1.123 49 E HN 0.233 nan 8.360 nan 0.000 0.418 50 S N -0.859 114.872 115.700 0.053 0.000 2.671 50 S HA 0.562 5.032 4.470 0.001 0.000 0.277 50 S C 0.595 175.215 174.600 0.035 0.000 1.165 50 S CA -0.274 57.959 58.200 0.053 0.000 0.822 50 S CB 1.187 64.411 63.200 0.041 0.000 1.150 50 S HN 0.524 nan 8.310 nan 0.000 0.479 51 A N 1.413 124.236 122.820 0.006 0.000 1.859 51 A HA 0.094 4.414 4.320 0.001 0.000 0.217 51 A C 2.417 180.005 177.584 0.006 0.000 1.198 51 A CA 2.728 54.759 52.037 -0.010 0.000 0.629 51 A CB -1.872 17.093 19.000 -0.058 0.000 0.830 51 A HN 1.706 nan 8.150 nan 0.000 0.446 52 A N -0.011 122.827 122.820 0.031 0.000 1.908 52 A HA -0.150 4.171 4.320 0.001 0.000 0.218 52 A C 2.553 180.119 177.584 -0.029 0.000 1.181 52 A CA 2.818 54.859 52.037 0.007 0.000 0.627 52 A CB -1.093 17.933 19.000 0.043 0.000 0.818 52 A HN 1.158 nan 8.150 nan 0.000 0.445 53 S N -0.551 115.129 115.700 -0.033 0.000 2.368 53 S HA -0.140 4.330 4.470 0.001 0.000 0.224 53 S C 2.049 176.549 174.600 -0.166 0.000 1.029 53 S CA 1.658 59.810 58.200 -0.080 0.000 0.988 53 S CB -0.575 62.589 63.200 -0.061 0.000 0.838 53 S HN 0.509 nan 8.310 nan 0.000 0.462 54 M N 1.577 121.092 119.600 -0.141 0.000 2.132 54 M HA 0.055 4.535 4.480 0.001 0.000 0.263 54 M C 2.808 179.031 176.300 -0.127 0.000 1.065 54 M CA 1.361 56.535 55.300 -0.209 0.000 1.122 54 M CB -0.847 31.791 32.600 0.063 0.000 1.365 54 M HN 0.548 nan 8.290 nan 0.000 0.411 55 A N 0.351 123.138 122.820 -0.055 0.000 1.892 55 A HA -0.201 4.120 4.320 0.001 0.000 0.218 55 A C 2.203 179.755 177.584 -0.055 0.000 1.188 55 A CA 2.547 54.563 52.037 -0.034 0.000 0.631 55 A CB -1.321 17.659 19.000 -0.033 0.000 0.822 55 A HN 0.470 nan 8.150 nan 0.000 0.447 56 T N -0.468 114.037 114.554 -0.081 0.000 2.684 56 T HA -0.044 4.306 4.350 0.001 0.000 0.267 56 T C 2.276 176.920 174.700 -0.095 0.000 1.036 56 T CA 2.514 64.566 62.100 -0.080 0.000 1.148 56 T CB -0.638 68.181 68.868 -0.081 0.000 0.863 56 T HN 0.807 nan 8.240 nan 0.000 0.436 57 E N 1.297 121.392 120.200 -0.175 0.000 2.058 57 E HA -0.034 4.316 4.350 0.001 0.000 0.194 57 E C 2.379 178.941 176.600 -0.063 0.000 0.997 57 E CA 1.704 57.984 56.400 -0.201 0.000 0.801 57 E CB -1.211 28.149 29.700 -0.566 0.000 0.746 57 E HN 0.626 nan 8.360 nan 0.000 0.450 58 A N 0.055 122.860 122.820 -0.026 0.000 1.858 58 A HA -0.124 4.197 4.320 0.001 0.000 0.216 58 A C 2.698 180.299 177.584 0.030 0.000 1.190 58 A CA 1.703 53.772 52.037 0.053 0.000 0.617 58 A CB -1.114 17.928 19.000 0.069 0.000 0.827 58 A HN 0.648 nan 8.150 nan 0.000 0.443 59 C N -1.342 117.961 119.300 0.005 0.000 2.413 59 C HA -0.108 4.353 4.460 0.001 0.000 0.277 59 C C 2.813 177.804 174.990 0.002 0.000 1.228 59 C CA 1.308 60.327 59.018 0.003 0.000 1.731 59 C CB -1.298 26.433 27.740 -0.015 0.000 2.042 59 C HN 0.703 nan 8.230 nan 0.000 0.468 60 R N 0.350 120.845 120.500 -0.009 0.000 2.103 60 R HA -0.181 4.160 4.340 0.001 0.000 0.242 60 R C 2.368 178.673 176.300 0.009 0.000 1.142 60 R CA 1.731 57.828 56.100 -0.006 0.000 0.960 60 R CB -0.171 30.119 30.300 -0.016 0.000 0.858 60 R HN 0.555 nan 8.270 nan 0.000 0.439 61 R N -0.622 119.890 120.500 0.021 0.000 2.062 61 R HA 0.022 4.363 4.340 0.001 0.000 0.226 61 R C 2.364 178.682 176.300 0.031 0.000 1.125 61 R CA 1.112 57.232 56.100 0.033 0.000 0.966 61 R CB -0.311 30.021 30.300 0.054 0.000 0.861 61 R HN 0.217 nan 8.270 nan 0.000 0.433 62 A N 1.359 124.199 122.820 0.032 0.000 1.917 62 A HA -0.190 4.130 4.320 0.001 0.000 0.219 62 A C 2.155 179.753 177.584 0.024 0.000 1.182 62 A CA 1.396 53.453 52.037 0.033 0.000 0.633 62 A CB -0.678 18.345 19.000 0.038 0.000 0.819 62 A HN 0.207 nan 8.150 nan 0.000 0.448 63 L N -1.082 120.152 121.223 0.017 0.000 2.046 63 L HA -0.154 4.186 4.340 0.001 0.000 0.208 63 L C 2.946 179.823 176.870 0.012 0.000 1.077 63 L CA 1.481 56.328 54.840 0.011 0.000 0.747 63 L CB -0.403 41.658 42.059 0.004 0.000 0.896 63 L HN 0.499 nan 8.230 nan 0.000 0.432 64 S N 0.013 115.721 115.700 0.014 0.000 2.356 64 S HA -0.162 4.309 4.470 0.001 0.000 0.223 64 S C 1.768 176.378 174.600 0.017 0.000 1.032 64 S CA 1.431 59.640 58.200 0.015 0.000 1.005 64 S CB -0.188 63.022 63.200 0.017 0.000 0.867 64 S HN 0.448 nan 8.310 nan 0.000 0.449 65 N N 1.307 120.019 118.700 0.020 0.000 2.453 65 N HA 0.055 4.795 4.740 0.001 0.000 0.183 65 N C 1.501 177.024 175.510 0.021 0.000 1.041 65 N CA 0.952 54.015 53.050 0.022 0.000 0.900 65 N CB -0.370 38.133 38.487 0.026 0.000 0.961 65 N HN 0.493 nan 8.380 nan 0.000 0.443 66 A N 0.229 123.061 122.820 0.020 0.000 2.169 66 A HA 0.312 4.632 4.320 0.001 0.000 0.212 66 A C 1.474 179.067 177.584 0.015 0.000 1.153 66 A CA 0.821 52.870 52.037 0.018 0.000 0.756 66 A CB -0.319 18.691 19.000 0.017 0.000 0.813 66 A HN 0.270 nan 8.150 nan 0.000 0.471 67 G N -1.068 107.740 108.800 0.013 0.000 2.198 67 G HA2 -0.198 3.762 3.960 0.001 0.000 0.257 67 G HA3 -0.198 3.762 3.960 0.001 0.000 0.257 67 G C -0.140 174.765 174.900 0.008 0.000 1.042 67 G CA 0.593 45.699 45.100 0.010 0.000 0.791 67 G HN 0.506 nan 8.290 nan 0.000 0.502 68 L N 0.019 121.246 121.223 0.007 0.000 2.354 68 L HA 0.783 5.123 4.340 0.001 0.000 0.264 68 L C 0.727 177.598 176.870 0.002 0.000 1.008 68 L CA -0.611 54.231 54.840 0.004 0.000 0.819 68 L CB 2.239 44.300 42.059 0.003 0.000 1.339 68 L HN 0.365 nan 8.230 nan 0.000 0.420 69 S N 0.154 115.853 115.700 -0.001 0.000 2.690 69 S HA 0.561 5.032 4.470 0.001 0.000 0.291 69 S C 0.875 175.472 174.600 -0.006 0.000 1.138 69 S CA -0.065 58.134 58.200 -0.003 0.000 1.013 69 S CB 1.793 64.992 63.200 -0.003 0.000 1.053 69 S HN 0.721 nan 8.310 nan 0.000 0.539 70 A N 1.050 123.866 122.820 -0.008 0.000 2.076 70 A HA 0.132 4.453 4.320 0.001 0.000 0.220 70 A C 2.186 179.763 177.584 -0.012 0.000 1.160 70 A CA 1.704 53.734 52.037 -0.012 0.000 0.653 70 A CB -1.508 17.483 19.000 -0.014 0.000 0.801 70 A HN 1.391 nan 8.150 nan 0.000 0.455 71 A N -0.507 122.307 122.820 -0.009 0.000 2.119 71 A HA -0.074 4.246 4.320 0.001 0.000 0.217 71 A C 1.507 179.086 177.584 -0.009 0.000 1.153 71 A CA 1.353 53.384 52.037 -0.009 0.000 0.692 71 A CB -0.282 18.714 19.000 -0.007 0.000 0.799 71 A HN 0.489 nan 8.150 nan 0.000 0.458 72 D N -0.292 120.103 120.400 -0.008 0.000 2.347 72 D HA 0.051 4.692 4.640 0.001 0.000 0.213 72 D C 0.200 176.494 176.300 -0.010 0.000 0.985 72 D CA 0.408 54.403 54.000 -0.008 0.000 0.879 72 D CB 0.178 40.974 40.800 -0.005 0.000 0.919 72 D HN 0.244 nan 8.370 nan 0.000 0.526 73 I N 1.723 122.285 120.570 -0.014 0.000 2.353 73 I HA 0.065 4.235 4.170 0.001 0.000 0.293 73 I C 1.026 177.130 176.117 -0.022 0.000 0.992 73 I CA -0.322 60.966 61.300 -0.019 0.000 1.268 73 I CB 1.414 39.400 38.000 -0.023 0.000 1.387 73 I HN -0.223 nan 8.210 nan 0.000 0.478 74 D N 4.025 124.411 120.400 -0.023 0.000 2.367 74 D HA 0.243 4.883 4.640 0.001 0.000 0.207 74 D C 0.897 177.178 176.300 -0.031 0.000 1.034 74 D CA 0.477 54.464 54.000 -0.022 0.000 0.861 74 D CB 1.489 42.279 40.800 -0.016 0.000 0.943 74 D HN 0.742 nan 8.370 nan 0.000 0.515 75 G N -0.112 108.660 108.800 -0.047 0.000 2.519 75 G HA2 0.376 4.336 3.960 0.001 0.000 0.292 75 G HA3 0.376 4.336 3.960 0.001 0.000 0.292 75 G C -2.104 172.732 174.900 -0.106 0.000 1.507 75 G CA -0.479 44.576 45.100 -0.074 0.000 0.806 75 G HN -0.016 nan 8.290 nan 0.000 0.523 76 V N 1.331 121.155 119.914 -0.150 0.000 2.531 76 V HA 0.702 4.822 4.120 0.001 0.000 0.301 76 V C -0.667 175.245 176.094 -0.303 0.000 1.034 76 V CA -0.866 61.330 62.300 -0.173 0.000 0.865 76 V CB 1.369 33.120 31.823 -0.120 0.000 0.995 76 V HN 0.637 nan 8.190 nan 0.000 0.424 77 I N 6.826 127.201 120.570 -0.324 0.000 2.339 77 I HA 0.437 4.607 4.170 0.001 0.000 0.290 77 I C -0.419 175.567 176.117 -0.219 0.000 0.994 77 I CA -0.710 60.322 61.300 -0.447 0.000 1.191 77 I CB 1.857 39.572 38.000 -0.476 0.000 1.343 77 I HN 0.264 nan 8.210 nan 0.000 0.458 78 V N 5.112 124.914 119.914 -0.186 0.000 2.370 78 V HA 0.285 4.405 4.120 0.001 0.000 0.279 78 V C 0.264 176.338 176.094 -0.033 0.000 1.029 78 V CA -0.341 61.905 62.300 -0.089 0.000 0.870 78 V CB 1.522 33.279 31.823 -0.109 0.000 0.984 78 V HN 0.733 nan 8.190 nan 0.000 0.451 79 T N 3.996 118.563 114.554 0.022 0.000 2.770 79 T HA 0.622 4.973 4.350 0.001 0.000 0.283 79 T C -0.447 174.279 174.700 0.043 0.000 0.988 79 T CA -0.086 62.049 62.100 0.058 0.000 0.957 79 T CB 1.035 69.974 68.868 0.117 0.000 0.930 79 T HN 0.885 nan 8.240 nan 0.000 0.443 80 T N 3.496 118.062 114.554 0.020 0.000 2.821 80 T HA 0.449 4.800 4.350 0.001 0.000 0.306 80 T C -0.180 174.513 174.700 -0.011 0.000 1.313 80 T CA -0.664 61.432 62.100 -0.006 0.000 1.012 80 T CB 1.401 70.249 68.868 -0.034 0.000 1.298 80 T HN 0.555 nan 8.240 nan 0.000 0.502 81 N N 0.485 119.162 118.700 -0.038 0.000 2.159 81 N HA 0.114 4.855 4.740 0.001 0.000 0.217 81 N C 0.326 175.788 175.510 -0.080 0.000 1.223 81 N CA 0.321 53.349 53.050 -0.036 0.000 0.896 81 N CB 1.144 39.607 38.487 -0.039 0.000 1.064 81 N HN 0.761 nan 8.380 nan 0.000 0.518 82 T N -2.694 111.734 114.554 -0.209 0.000 3.571 82 T HA 0.120 4.470 4.350 0.001 0.000 0.292 82 T C -0.508 173.599 174.700 -0.989 0.000 0.994 82 T CA -0.429 61.304 62.100 -0.611 0.000 0.996 82 T CB -0.749 67.881 68.868 -0.397 0.000 1.185 82 T HN 0.052 nan 8.240 nan 0.000 0.482 83 H N 1.028 119.742 119.070 -0.594 0.000 2.761 83 H HA 0.437 4.994 4.556 0.001 0.000 0.284 83 H C -0.377 174.717 175.328 -0.389 0.000 1.105 83 H CA -1.383 54.391 56.048 -0.457 0.000 1.352 83 H CB -0.172 29.468 29.762 -0.204 0.000 1.423 83 H HN 0.383 nan 8.280 nan 0.000 0.464 84 F N 5.799 125.551 119.950 -0.330 0.000 2.843 84 F HA 0.195 4.722 4.527 0.001 0.000 0.290 84 F C -0.242 175.292 175.800 -0.443 0.000 1.221 84 F CA -0.229 57.577 58.000 -0.324 0.000 1.413 84 F CB -0.078 38.746 39.000 -0.293 0.000 1.019 84 F HN 0.286 nan 8.300 nan 0.000 0.512 85 L N 0.746 121.733 121.223 -0.393 0.000 2.406 85 L HA 0.273 4.613 4.340 0.001 0.000 0.272 85 L C 0.928 177.774 176.870 -0.040 0.000 0.980 85 L CA -0.732 53.960 54.840 -0.247 0.000 0.831 85 L CB 2.060 43.955 42.059 -0.273 0.000 1.253 85 L HN 0.040 nan 8.230 nan 0.000 0.406 86 Q N 0.607 120.390 119.800 -0.028 0.000 2.096 86 Q HA -0.039 4.302 4.340 0.001 0.000 0.204 86 Q C 0.486 176.523 176.000 0.062 0.000 0.982 86 Q CA 1.219 57.044 55.803 0.036 0.000 0.850 86 Q CB 0.170 28.922 28.738 0.023 0.000 0.901 86 Q HN 0.640 nan 8.270 nan 0.000 0.422 87 T N 0.355 114.938 114.554 0.048 0.000 2.889 87 T HA 0.396 4.747 4.350 0.001 0.000 0.315 87 T C -2.628 172.107 174.700 0.058 0.000 1.291 87 T CA -1.242 60.896 62.100 0.063 0.000 1.028 87 T CB 2.024 70.913 68.868 0.035 0.000 1.235 87 T HN -0.057 nan 8.240 nan 0.000 0.491 88 P HA 0.491 nan 4.420 nan 0.000 0.276 88 P C -2.840 174.520 177.300 0.100 0.000 1.261 88 P CA -1.383 61.758 63.100 0.068 0.000 0.800 88 P CB -0.464 31.263 31.700 0.046 0.000 1.066 89 P HA 0.163 nan 4.420 nan 0.000 0.276 89 P C 0.299 177.467 177.300 -0.220 0.000 1.252 89 P CA -0.237 62.802 63.100 -0.103 0.000 0.802 89 P CB 0.346 32.017 31.700 -0.048 0.000 1.035 90 A N 1.530 124.065 122.820 -0.475 0.000 1.970 90 A HA 0.042 4.363 4.320 0.001 0.000 0.216 90 A C 2.100 179.574 177.584 -0.184 0.000 1.170 90 A CA 1.641 53.433 52.037 -0.407 0.000 0.645 90 A CB -1.597 17.074 19.000 -0.549 0.000 0.816 90 A HN 0.536 nan 8.150 nan 0.000 0.447 91 A N 0.735 123.460 122.820 -0.158 0.000 1.892 91 A HA -0.085 4.235 4.320 0.001 0.000 0.218 91 A C 0.206 177.739 177.584 -0.085 0.000 1.188 91 A CA 2.016 53.981 52.037 -0.121 0.000 0.631 91 A CB -1.730 17.188 19.000 -0.136 0.000 0.822 91 A HN 0.453 nan 8.150 nan 0.000 0.447 92 P HA -0.123 nan 4.420 nan 0.000 0.218 92 P C 1.625 178.903 177.300 -0.037 0.000 1.149 92 P CA 1.242 64.318 63.100 -0.041 0.000 0.817 92 P CB -0.185 31.501 31.700 -0.024 0.000 0.785 93 M N -1.326 118.251 119.600 -0.038 0.000 2.099 93 M HA -0.112 4.368 4.480 0.001 0.000 0.262 93 M C 1.977 178.257 176.300 -0.034 0.000 1.067 93 M CA 1.558 56.842 55.300 -0.026 0.000 1.124 93 M CB -1.010 31.582 32.600 -0.012 0.000 1.353 93 M HN -0.206 nan 8.290 nan 0.000 0.410 94 V N 0.718 120.603 119.914 -0.048 0.000 2.332 94 V HA -0.275 3.846 4.120 0.001 0.000 0.248 94 V C 2.700 178.766 176.094 -0.046 0.000 1.055 94 V CA 2.060 64.329 62.300 -0.051 0.000 1.038 94 V CB -1.370 30.416 31.823 -0.063 0.000 0.651 94 V HN 0.521 nan 8.190 nan 0.000 0.450 95 A N 0.082 122.873 122.820 -0.048 0.000 1.883 95 A HA -0.179 4.142 4.320 0.001 0.000 0.217 95 A C 2.450 180.016 177.584 -0.031 0.000 1.186 95 A CA 2.403 54.415 52.037 -0.042 0.000 0.624 95 A CB -0.899 18.075 19.000 -0.044 0.000 0.822 95 A HN 0.591 nan 8.150 nan 0.000 0.444 96 A N -0.736 122.068 122.820 -0.028 0.000 1.858 96 A HA -0.098 4.222 4.320 0.001 0.000 0.216 96 A C 2.451 180.022 177.584 -0.021 0.000 1.190 96 A CA 2.153 54.177 52.037 -0.021 0.000 0.617 96 A CB -1.056 17.934 19.000 -0.017 0.000 0.827 96 A HN 0.459 nan 8.150 nan 0.000 0.443 97 S N -0.290 115.395 115.700 -0.025 0.000 2.400 97 S HA -0.087 4.384 4.470 0.001 0.000 0.232 97 S C 1.671 176.255 174.600 -0.027 0.000 1.025 97 S CA 1.381 59.565 58.200 -0.027 0.000 0.993 97 S CB -0.417 62.763 63.200 -0.033 0.000 0.808 97 S HN 0.487 nan 8.310 nan 0.000 0.478 98 L N 0.178 121.384 121.223 -0.029 0.000 2.395 98 L HA 0.102 4.442 4.340 0.001 0.000 0.218 98 L C 1.821 178.679 176.870 -0.020 0.000 1.130 98 L CA 0.635 55.460 54.840 -0.026 0.000 0.826 98 L CB -0.443 41.599 42.059 -0.028 0.000 0.941 98 L HN 0.532 nan 8.230 nan 0.000 0.451 99 G N -0.360 108.429 108.800 -0.019 0.000 2.157 99 G HA2 -0.234 3.726 3.960 0.001 0.000 0.239 99 G HA3 -0.234 3.726 3.960 0.001 0.000 0.239 99 G C 0.375 175.266 174.900 -0.015 0.000 0.982 99 G CA 0.004 45.095 45.100 -0.015 0.000 0.650 99 G HN 0.436 nan 8.290 nan 0.000 0.527 100 A N 0.445 123.254 122.820 -0.018 0.000 3.219 100 A HA 0.668 4.989 4.320 0.001 0.000 0.314 100 A C 1.350 178.922 177.584 -0.020 0.000 1.081 100 A CA 1.033 53.059 52.037 -0.018 0.000 0.995 100 A CB 0.042 19.030 19.000 -0.020 0.000 1.067 100 A HN 0.485 nan 8.150 nan 0.000 0.533 101 K N 0.367 120.757 120.400 -0.017 0.000 2.160 101 K HA -0.165 4.155 4.320 0.001 0.000 0.206 101 K C 1.600 178.191 176.600 -0.015 0.000 1.047 101 K CA 1.942 58.219 56.287 -0.016 0.000 0.930 101 K CB -0.259 32.233 32.500 -0.013 0.000 0.720 101 K HN 0.511 nan 8.250 nan 0.000 0.450 102 G N 2.367 111.159 108.800 -0.013 0.000 2.448 102 G HA2 -0.050 3.910 3.960 0.001 0.000 0.218 102 G HA3 -0.050 3.910 3.960 0.001 0.000 0.218 102 G C 1.044 175.936 174.900 -0.012 0.000 1.135 102 G CA 0.494 45.587 45.100 -0.011 0.000 0.784 102 G HN 0.525 nan 8.290 nan 0.000 0.543 103 I N -0.092 120.467 120.570 -0.018 0.000 2.993 103 I HA 0.382 4.553 4.170 0.001 0.000 0.286 103 I C 0.662 176.765 176.117 -0.022 0.000 1.215 103 I CA -1.156 60.131 61.300 -0.021 0.000 1.393 103 I CB 0.542 38.524 38.000 -0.030 0.000 1.371 103 I HN 0.029 nan 8.210 nan 0.000 0.602 104 L N 3.568 124.779 121.223 -0.019 0.000 2.472 104 L HA 0.966 5.306 4.340 0.001 0.000 0.260 104 L C 0.297 177.136 176.870 -0.051 0.000 1.209 104 L CA 0.298 55.132 54.840 -0.009 0.000 0.817 104 L CB 0.163 42.231 42.059 0.016 0.000 1.106 104 L HN 1.041 nan 8.230 nan 0.000 0.479 105 G N 0.120 108.899 108.800 -0.035 0.000 2.325 105 G HA2 0.530 4.491 3.960 0.001 0.000 0.297 105 G HA3 0.530 4.491 3.960 0.001 0.000 0.297 105 G C -1.575 173.300 174.900 -0.041 0.000 1.448 105 G CA -0.327 44.670 45.100 -0.172 0.000 0.838 105 G HN 1.243 nan 8.290 nan 0.000 0.579 106 F N -1.589 118.332 119.950 -0.048 0.000 2.741 106 F HA 0.726 5.253 4.527 0.000 0.000 0.313 106 F C -1.552 174.207 175.800 -0.069 0.000 1.153 106 F CA -1.457 56.508 58.000 -0.058 0.000 0.931 106 F CB 1.118 40.089 39.000 -0.049 0.000 1.335 106 F HN 0.322 nan 8.300 nan 0.000 0.460 107 D N 2.315 122.837 120.400 0.204 0.000 2.249 107 D HA 0.406 5.047 4.640 0.001 0.000 0.246 107 D C -0.965 175.468 176.300 0.222 0.000 1.114 107 D CA 0.044 54.107 54.000 0.104 0.000 0.854 107 D CB 2.214 43.004 40.800 -0.016 0.000 1.132 107 D HN 0.744 nan 8.370 nan 0.000 0.461 108 L N 1.376 122.712 121.223 0.187 0.000 2.305 108 L HA 0.382 4.722 4.340 0.001 0.000 0.284 108 L C -0.771 176.146 176.870 0.078 0.000 1.013 108 L CA -0.305 54.631 54.840 0.159 0.000 0.819 108 L CB 0.944 43.135 42.059 0.220 0.000 1.227 108 L HN 0.143 nan 8.230 nan 0.000 0.417 109 S N 4.312 120.033 115.700 0.036 0.000 2.474 109 S HA 0.773 5.243 4.470 0.001 0.000 0.321 109 S C -0.105 174.503 174.600 0.014 0.000 1.080 109 S CA -0.348 57.869 58.200 0.028 0.000 1.106 109 S CB 1.537 64.750 63.200 0.021 0.000 0.984 109 S HN 0.734 nan 8.310 nan 0.000 0.464 110 A N 2.791 125.646 122.820 0.059 0.000 3.464 110 A HA 0.658 4.979 4.320 0.001 0.000 0.243 110 A C 0.795 178.450 177.584 0.119 0.000 1.100 110 A CA -0.180 51.917 52.037 0.101 0.000 0.957 110 A CB -0.596 18.527 19.000 0.205 0.000 1.340 110 A HN 1.322 nan 8.150 nan 0.000 0.645 111 G N 0.145 108.980 108.800 0.057 0.000 2.661 111 G HA2 -0.393 3.567 3.960 0.001 0.000 0.327 111 G HA3 -0.393 3.567 3.960 0.001 0.000 0.327 111 G C 1.163 176.059 174.900 -0.007 0.000 1.320 111 G CA 0.898 46.012 45.100 0.024 0.000 0.997 111 G HN 1.257 nan 8.290 nan 0.000 0.543 112 C N 1.504 120.756 119.300 -0.080 0.000 2.754 112 C HA 0.622 5.083 4.460 0.001 0.000 0.276 112 C C 2.647 177.560 174.990 -0.129 0.000 1.264 112 C CA 0.614 59.482 59.018 -0.250 0.000 1.700 112 C CB -1.044 26.215 27.740 -0.802 0.000 1.885 112 C HN 0.956 nan 8.230 nan 0.000 0.607 113 A N 0.593 123.432 122.820 0.031 0.000 2.275 113 A HA 0.362 4.683 4.320 0.001 0.000 0.212 113 A C 2.191 179.863 177.584 0.146 0.000 1.201 113 A CA 0.982 53.062 52.037 0.071 0.000 0.843 113 A CB -0.515 18.539 19.000 0.089 0.000 0.873 113 A HN 0.496 nan 8.150 nan 0.000 0.492 114 G N -0.090 108.819 108.800 0.182 0.000 2.513 114 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 114 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 114 G C 1.368 176.402 174.900 0.223 0.000 1.160 114 G CA 1.396 46.628 45.100 0.221 0.000 0.767 114 G HN 0.497 nan 8.290 nan 0.000 0.571 115 F N 2.294 122.276 119.950 0.052 0.000 2.102 115 F HA 0.047 4.575 4.527 0.001 0.000 0.298 115 F C 2.676 178.501 175.800 0.041 0.000 1.105 115 F CA 1.658 59.681 58.000 0.039 0.000 1.239 115 F CB -0.612 38.399 39.000 0.018 0.000 0.991 115 F HN 0.132 nan 8.300 nan 0.000 0.474 116 G N -0.870 107.972 108.800 0.069 0.000 2.476 116 G HA2 -0.341 3.619 3.960 0.001 0.000 0.218 116 G HA3 -0.341 3.619 3.960 0.001 0.000 0.218 116 G C 1.491 176.324 174.900 -0.112 0.000 1.164 116 G CA 1.309 46.367 45.100 -0.071 0.000 0.768 116 G HN 0.412 nan 8.290 nan 0.000 0.560 117 Y N 1.197 121.485 120.300 -0.020 0.000 2.163 117 Y HA 0.073 4.623 4.550 0.000 0.000 0.288 117 Y C 3.173 179.046 175.900 -0.045 0.000 1.136 117 Y CA 0.634 58.721 58.100 -0.021 0.000 1.147 117 Y CB -0.771 37.691 38.460 0.004 0.000 0.987 117 Y HN 0.266 nan 8.280 nan 0.000 0.509 118 A N -0.212 122.666 122.820 0.096 0.000 1.933 118 A HA -0.158 4.162 4.320 0.001 0.000 0.218 118 A C 2.355 179.855 177.584 -0.141 0.000 1.175 118 A CA 1.421 53.453 52.037 -0.008 0.000 0.628 118 A CB -1.045 17.935 19.000 -0.033 0.000 0.814 118 A HN 0.499 nan 8.150 nan 0.000 0.444 119 L N -0.723 120.310 121.223 -0.317 0.000 2.017 119 L HA -0.127 4.213 4.340 0.001 0.000 0.208 119 L C 2.653 179.443 176.870 -0.132 0.000 1.073 119 L CA 1.571 56.216 54.840 -0.326 0.000 0.745 119 L CB -0.881 40.887 42.059 -0.484 0.000 0.894 119 L HN 0.476 nan 8.230 nan 0.000 0.432 120 G N -0.653 108.104 108.800 -0.072 0.000 2.514 120 G HA2 -0.364 3.597 3.960 0.001 0.000 0.217 120 G HA3 -0.364 3.597 3.960 0.001 0.000 0.217 120 G C 1.659 176.574 174.900 0.025 0.000 1.198 120 G CA 0.992 46.092 45.100 -0.001 0.000 0.780 120 G HN 0.561 nan 8.290 nan 0.000 0.565 121 A N 1.074 123.929 122.820 0.059 0.000 1.948 121 A HA 0.132 4.452 4.320 0.001 0.000 0.220 121 A C 2.822 180.443 177.584 0.062 0.000 1.177 121 A CA 2.649 54.739 52.037 0.088 0.000 0.636 121 A CB -0.868 18.232 19.000 0.167 0.000 0.815 121 A HN 0.925 nan 8.150 nan 0.000 0.449 122 A N -0.136 122.691 122.820 0.012 0.000 1.835 122 A HA 0.143 4.463 4.320 0.001 0.000 0.215 122 A C 2.587 180.167 177.584 -0.007 0.000 1.199 122 A CA 2.435 54.462 52.037 -0.017 0.000 0.615 122 A CB -1.347 17.615 19.000 -0.064 0.000 0.838 122 A HN 1.223 nan 8.150 nan 0.000 0.444 123 A N -0.177 122.634 122.820 -0.014 0.000 1.917 123 A HA -0.260 4.060 4.320 0.001 0.000 0.219 123 A C 1.778 179.367 177.584 0.008 0.000 1.182 123 A CA 2.194 54.229 52.037 -0.004 0.000 0.633 123 A CB -0.789 18.208 19.000 -0.005 0.000 0.819 123 A HN 0.510 nan 8.150 nan 0.000 0.448 124 D N -0.907 119.502 120.400 0.016 0.000 2.123 124 D HA -0.167 4.474 4.640 0.001 0.000 0.196 124 D C 1.914 178.228 176.300 0.023 0.000 0.992 124 D CA 1.542 55.555 54.000 0.022 0.000 0.833 124 D CB -0.355 40.464 40.800 0.030 0.000 0.954 124 D HN 0.531 nan 8.370 nan 0.000 0.455 125 M N -0.066 119.552 119.600 0.029 0.000 2.175 125 M HA -0.121 4.360 4.480 0.001 0.000 0.264 125 M C 1.928 178.238 176.300 0.016 0.000 1.063 125 M CA 1.175 56.493 55.300 0.030 0.000 1.119 125 M CB 0.055 32.683 32.600 0.046 0.000 1.377 125 M HN -0.060 nan 8.290 nan 0.000 0.415 126 I N -0.477 120.099 120.570 0.009 0.000 2.353 126 I HA -0.253 3.918 4.170 0.001 0.000 0.248 126 I C 2.309 178.429 176.117 0.004 0.000 1.119 126 I CA 1.111 62.413 61.300 0.003 0.000 1.417 126 I CB -0.364 37.635 38.000 -0.002 0.000 1.078 126 I HN 0.221 nan 8.210 nan 0.000 0.421 127 R N 0.503 121.007 120.500 0.007 0.000 2.189 127 R HA -0.009 4.332 4.340 0.001 0.000 0.218 127 R C 2.268 178.572 176.300 0.007 0.000 1.074 127 R CA 1.110 57.214 56.100 0.007 0.000 0.991 127 R CB -0.401 29.905 30.300 0.009 0.000 0.883 127 R HN 0.430 nan 8.270 nan 0.000 0.457 128 G N -0.687 108.118 108.800 0.009 0.000 2.551 128 G HA2 0.081 4.041 3.960 0.001 0.000 0.216 128 G HA3 0.081 4.041 3.960 0.001 0.000 0.216 128 G C 0.886 175.790 174.900 0.007 0.000 1.137 128 G CA 0.615 45.721 45.100 0.009 0.000 0.798 128 G HN 0.457 nan 8.290 nan 0.000 0.536 129 G N -1.394 107.409 108.800 0.006 0.000 2.168 129 G HA2 -0.056 3.905 3.960 0.001 0.000 0.197 129 G HA3 -0.056 3.905 3.960 0.001 0.000 0.197 129 G C 1.054 175.958 174.900 0.006 0.000 0.997 129 G CA 0.352 45.454 45.100 0.004 0.000 0.658 129 G HN 1.031 nan 8.290 nan 0.000 0.513 130 G N -0.501 108.305 108.800 0.010 0.000 3.042 130 G HA2 0.703 4.663 3.960 0.001 0.000 0.212 130 G HA3 0.703 4.663 3.960 0.001 0.000 0.212 130 G C 0.469 175.375 174.900 0.010 0.000 1.166 130 G CA 1.591 46.699 45.100 0.013 0.000 0.767 130 G HN 1.866 nan 8.290 nan 0.000 0.546 131 A N -1.775 121.048 122.820 0.005 0.000 2.590 131 A HA 0.707 5.027 4.320 0.001 0.000 0.296 131 A C 0.287 177.869 177.584 -0.004 0.000 1.050 131 A CA 0.343 52.379 52.037 -0.001 0.000 0.697 131 A CB 0.386 19.383 19.000 -0.005 0.000 1.277 131 A HN 0.761 nan 8.150 nan 0.000 0.411 132 A N 0.448 123.264 122.820 -0.007 0.000 1.942 132 A HA 0.573 4.893 4.320 0.001 0.000 0.209 132 A C 0.883 178.462 177.584 -0.009 0.000 1.214 132 A CA 1.798 53.830 52.037 -0.007 0.000 0.686 132 A CB 0.062 19.057 19.000 -0.007 0.000 0.871 132 A HN 1.245 nan 8.150 nan 0.000 0.460 133 T N -0.413 114.134 114.554 -0.011 0.000 2.909 133 T HA 0.689 5.039 4.350 0.001 0.000 0.299 133 T C -0.758 173.930 174.700 -0.020 0.000 1.073 133 T CA -0.220 61.873 62.100 -0.012 0.000 0.999 133 T CB 1.700 70.562 68.868 -0.009 0.000 1.098 133 T HN 0.236 nan 8.240 nan 0.000 0.477 134 M N 2.077 121.663 119.600 -0.023 0.000 2.520 134 M HA 0.500 4.980 4.480 0.001 0.000 0.283 134 M C -1.718 174.561 176.300 -0.036 0.000 1.237 134 M CA -0.786 54.491 55.300 -0.038 0.000 0.885 134 M CB 2.637 35.205 32.600 -0.052 0.000 1.727 134 M HN 0.377 nan 8.290 nan 0.000 0.468 135 L N 2.132 123.326 121.223 -0.048 0.000 2.295 135 L HA 0.639 4.979 4.340 0.001 0.000 0.285 135 L C -1.032 175.805 176.870 -0.056 0.000 1.035 135 L CA -0.857 53.962 54.840 -0.035 0.000 0.806 135 L CB 1.633 43.673 42.059 -0.032 0.000 1.214 135 L HN 0.352 nan 8.230 nan 0.000 0.426 136 V N 4.502 124.404 119.914 -0.021 0.000 2.384 136 V HA 0.429 4.549 4.120 0.001 0.000 0.287 136 V C -0.365 175.787 176.094 0.097 0.000 1.020 136 V CA -0.647 61.641 62.300 -0.020 0.000 0.850 136 V CB 2.123 33.883 31.823 -0.104 0.000 0.987 136 V HN 0.455 nan 8.190 nan 0.000 0.436 137 V N 4.642 124.603 119.914 0.078 0.000 2.531 137 V HA 0.865 4.985 4.120 0.001 0.000 0.301 137 V C 0.381 176.553 176.094 0.130 0.000 1.034 137 V CA -0.031 62.335 62.300 0.110 0.000 0.865 137 V CB 1.778 33.624 31.823 0.038 0.000 0.995 137 V HN 0.942 nan 8.190 nan 0.000 0.424 138 G N 3.570 112.465 108.800 0.159 0.000 2.319 138 G HA2 0.551 4.511 3.960 0.001 0.000 0.308 138 G HA3 0.551 4.511 3.960 0.001 0.000 0.308 138 G C -0.348 174.581 174.900 0.047 0.000 1.117 138 G CA -0.113 45.051 45.100 0.107 0.000 0.903 138 G HN 0.891 nan 8.290 nan 0.000 0.436 139 T N 0.787 115.363 114.554 0.036 0.000 2.900 139 T HA 0.644 4.994 4.350 0.001 0.000 0.295 139 T C -1.361 173.348 174.700 0.016 0.000 1.044 139 T CA -0.539 61.579 62.100 0.030 0.000 0.995 139 T CB 2.133 71.010 68.868 0.015 0.000 1.072 139 T HN 0.467 nan 8.240 nan 0.000 0.473 140 E N 1.746 121.963 120.200 0.028 0.000 2.335 140 E HA 0.420 4.770 4.350 0.001 0.000 0.280 140 E C -1.576 175.043 176.600 0.032 0.000 0.918 140 E CA -0.551 55.856 56.400 0.012 0.000 0.765 140 E CB 1.591 31.310 29.700 0.031 0.000 1.218 140 E HN 0.504 nan 8.360 nan 0.000 0.425 141 K N 5.093 125.498 120.400 0.008 0.000 2.646 141 K HA 0.309 4.629 4.320 0.001 0.000 0.210 141 K C -0.225 176.442 176.600 0.112 0.000 1.020 141 K CA -0.083 56.242 56.287 0.063 0.000 1.040 141 K CB 0.278 32.839 32.500 0.101 0.000 1.253 141 K HN 0.558 nan 8.250 nan 0.000 0.532 142 L N 1.262 122.507 121.223 0.037 0.000 2.529 142 L HA 0.038 4.378 4.340 0.001 0.000 0.223 142 L C 1.857 178.689 176.870 -0.064 0.000 1.113 142 L CA 0.216 55.064 54.840 0.015 0.000 0.861 142 L CB 0.196 42.241 42.059 -0.023 0.000 1.012 142 L HN 0.494 nan 8.230 nan 0.000 0.461 143 S N 1.118 116.664 115.700 -0.258 0.000 2.380 143 S HA -0.164 4.306 4.470 0.001 0.000 0.229 143 S C -0.514 173.972 174.600 -0.191 0.000 1.050 143 S CA 2.074 59.956 58.200 -0.529 0.000 1.100 143 S CB -1.087 61.688 63.200 -0.707 0.000 0.984 143 S HN 0.338 nan 8.310 nan 0.000 0.434 144 P HA 0.035 nan 4.420 nan 0.000 0.233 144 P C 1.383 178.677 177.300 -0.011 0.000 1.167 144 P CA 1.061 64.124 63.100 -0.063 0.000 0.770 144 P CB -0.363 31.238 31.700 -0.166 0.000 0.837 145 T N -3.649 110.926 114.554 0.035 0.000 3.043 145 T HA 0.098 4.448 4.350 0.001 0.000 0.263 145 T C 0.849 175.708 174.700 0.266 0.000 1.094 145 T CA 0.107 62.268 62.100 0.101 0.000 1.127 145 T CB -0.735 68.181 68.868 0.079 0.000 0.905 145 T HN -0.054 nan 8.240 nan 0.000 0.490 146 I N 2.754 123.440 120.570 0.193 0.000 2.529 146 I HA 0.246 4.416 4.170 0.001 0.000 0.284 146 I C -0.059 176.067 176.117 0.016 0.000 1.082 146 I CA -0.487 60.905 61.300 0.154 0.000 1.406 146 I CB 0.633 38.716 38.000 0.138 0.000 1.405 146 I HN 0.149 nan 8.210 nan 0.000 0.548 147 D N 6.867 127.058 120.400 -0.348 0.000 2.317 147 D HA 0.173 4.813 4.640 0.001 0.000 0.234 147 D C 0.708 176.810 176.300 -0.329 0.000 1.112 147 D CA -0.471 53.011 54.000 -0.862 0.000 0.840 147 D CB 1.105 41.097 40.800 -1.346 0.000 1.078 147 D HN 0.285 nan 8.370 nan 0.000 0.486 148 M N 3.239 122.703 119.600 -0.227 0.000 2.539 148 M HA -0.093 4.388 4.480 0.001 0.000 0.261 148 M C 0.548 176.662 176.300 -0.310 0.000 1.069 148 M CA 0.919 56.092 55.300 -0.212 0.000 1.081 148 M CB -0.834 31.624 32.600 -0.237 0.000 1.412 148 M HN 0.550 nan 8.290 nan 0.000 0.482 149 Y N -0.868 119.346 120.300 -0.143 0.000 2.497 149 Y HA 0.098 4.648 4.550 0.000 0.000 0.265 149 Y C 0.982 176.829 175.900 -0.088 0.000 1.111 149 Y CA -0.582 57.460 58.100 -0.096 0.000 1.288 149 Y CB 0.091 38.495 38.460 -0.095 0.000 1.082 149 Y HN 0.090 nan 8.280 nan 0.000 0.536 150 D N 1.738 122.134 120.400 -0.007 0.000 2.429 150 D HA 0.034 4.674 4.640 0.001 0.000 0.253 150 D C 1.543 177.836 176.300 -0.010 0.000 1.294 150 D CA 0.248 54.231 54.000 -0.028 0.000 1.063 150 D CB 0.413 41.161 40.800 -0.087 0.000 1.096 150 D HN 0.392 nan 8.370 nan 0.000 0.516 151 R N 2.575 123.109 120.500 0.057 0.000 2.341 151 R HA -0.038 4.303 4.340 0.001 0.000 0.213 151 R C 1.955 178.381 176.300 0.209 0.000 1.082 151 R CA 1.363 57.554 56.100 0.151 0.000 1.017 151 R CB -0.966 29.401 30.300 0.112 0.000 0.860 151 R HN 0.490 nan 8.270 nan 0.000 0.473 152 G N 0.374 109.203 108.800 0.047 0.000 2.494 152 G HA2 -0.102 3.859 3.960 0.001 0.000 0.216 152 G HA3 -0.102 3.859 3.960 0.001 0.000 0.216 152 G C 1.124 175.868 174.900 -0.259 0.000 1.140 152 G CA 0.987 46.095 45.100 0.013 0.000 0.801 152 G HN 0.750 nan 8.290 nan 0.000 0.536 153 N N -1.290 117.127 118.700 -0.471 0.000 1.941 153 N HA -0.097 4.643 4.740 0.001 0.000 0.229 153 N C 1.701 176.801 175.510 -0.684 0.000 1.397 153 N CA 0.714 53.383 53.050 -0.636 0.000 0.824 153 N CB -1.017 37.337 38.487 -0.222 0.000 1.083 153 N HN 0.232 nan 8.380 nan 0.000 0.488 154 C N 0.630 119.639 119.300 -0.485 0.000 2.403 154 C HA 0.027 4.488 4.460 0.001 0.000 0.282 154 C C 1.891 176.834 174.990 -0.079 0.000 1.297 154 C CA 0.573 59.489 59.018 -0.169 0.000 1.785 154 C CB -2.061 25.647 27.740 -0.053 0.000 1.963 154 C HN 0.435 nan 8.230 nan 0.000 0.507 155 F N -0.304 119.668 119.950 0.036 0.000 2.732 155 F HA 0.496 5.023 4.527 0.000 0.000 0.303 155 F C 1.649 177.441 175.800 -0.013 0.000 1.110 155 F CA -0.734 57.286 58.000 0.034 0.000 1.355 155 F CB -1.005 38.017 39.000 0.036 0.000 1.081 155 F HN 0.151 nan 8.300 nan 0.000 0.565 156 I N -0.690 119.712 120.570 -0.280 0.000 2.556 156 I HA 0.043 4.213 4.170 0.001 0.000 0.251 156 I C 0.477 176.421 176.117 -0.288 0.000 1.105 156 I CA 0.363 61.440 61.300 -0.371 0.000 1.436 156 I CB -0.139 37.376 38.000 -0.809 0.000 1.139 156 I HN -0.081 nan 8.210 nan 0.000 0.438 157 F N 1.098 121.099 119.950 0.085 0.000 2.375 157 F HA 0.582 5.109 4.527 0.000 0.000 0.333 157 F C 0.485 176.406 175.800 0.201 0.000 1.104 157 F CA -0.652 57.415 58.000 0.111 0.000 1.149 157 F CB 0.940 39.981 39.000 0.069 0.000 1.190 157 F HN -0.061 nan 8.300 nan 0.000 0.533 158 A N 1.124 124.178 122.820 0.390 0.000 2.533 158 A HA 0.674 4.995 4.320 0.001 0.000 0.293 158 A C -1.740 175.971 177.584 0.212 0.000 1.228 158 A CA -0.890 51.358 52.037 0.352 0.000 0.689 158 A CB 1.344 20.536 19.000 0.321 0.000 1.303 158 A HN 0.577 nan 8.150 nan 0.000 0.444 159 D N -0.731 119.790 120.400 0.202 0.000 2.269 159 D HA 0.712 5.352 4.640 0.001 0.000 0.244 159 D C 0.063 176.441 176.300 0.130 0.000 0.992 159 D CA 0.618 54.699 54.000 0.135 0.000 0.894 159 D CB 1.834 42.703 40.800 0.116 0.000 1.248 159 D HN 1.261 nan 8.370 nan 0.000 0.468 160 G N -1.056 107.817 108.800 0.122 0.000 2.328 160 G HA2 0.590 4.550 3.960 0.001 0.000 0.299 160 G HA3 0.590 4.550 3.960 0.001 0.000 0.299 160 G C -2.026 172.951 174.900 0.127 0.000 1.435 160 G CA -0.252 44.920 45.100 0.121 0.000 0.865 160 G HN 0.630 nan 8.290 nan 0.000 0.601 161 A N -0.992 121.920 122.820 0.154 0.000 2.549 161 A HA 1.114 5.434 4.320 0.001 0.000 0.297 161 A C -0.297 177.341 177.584 0.091 0.000 1.061 161 A CA 0.272 52.378 52.037 0.114 0.000 0.690 161 A CB 1.623 20.699 19.000 0.125 0.000 1.287 161 A HN 2.596 nan 8.150 nan 0.000 0.402 162 A N 0.402 123.243 122.820 0.036 0.000 2.488 162 A HA 0.918 5.238 4.320 0.001 0.000 0.298 162 A C -0.371 177.232 177.584 0.033 0.000 1.044 162 A CA 0.160 52.209 52.037 0.019 0.000 0.693 162 A CB 1.223 20.199 19.000 -0.040 0.000 1.272 162 A HN 2.512 nan 8.150 nan 0.000 0.402 163 A N 0.856 123.713 122.820 0.062 0.000 2.384 163 A HA 0.919 5.239 4.320 0.001 0.000 0.312 163 A C -0.280 177.374 177.584 0.116 0.000 1.113 163 A CA -0.139 51.959 52.037 0.101 0.000 0.779 163 A CB 1.403 20.441 19.000 0.063 0.000 1.307 163 A HN 2.234 nan 8.150 nan 0.000 0.436 164 V N -1.249 118.756 119.914 0.152 0.000 2.876 164 V HA 0.809 4.929 4.120 0.001 0.000 0.312 164 V C -0.610 175.525 176.094 0.070 0.000 1.085 164 V CA -0.839 61.536 62.300 0.125 0.000 0.945 164 V CB 1.310 33.249 31.823 0.193 0.000 1.017 164 V HN 0.690 nan 8.190 nan 0.000 0.428 165 V N 3.495 123.438 119.914 0.050 0.000 2.370 165 V HA 0.563 4.684 4.120 0.001 0.000 0.279 165 V C 0.040 176.148 176.094 0.022 0.000 1.029 165 V CA -0.397 61.918 62.300 0.025 0.000 0.870 165 V CB 1.285 33.119 31.823 0.020 0.000 0.984 165 V HN 0.775 nan 8.190 nan 0.000 0.451 166 V N 3.826 123.744 119.914 0.006 0.000 2.513 166 V HA 1.020 5.141 4.120 0.001 0.000 0.299 166 V C 0.580 176.673 176.094 -0.001 0.000 1.035 166 V CA 0.070 62.371 62.300 0.001 0.000 0.889 166 V CB 1.171 32.984 31.823 -0.017 0.000 0.988 166 V HN 1.107 nan 8.190 nan 0.000 0.440 167 G N 2.645 111.448 108.800 0.004 0.000 2.488 167 G HA2 0.480 4.441 3.960 0.001 0.000 0.301 167 G HA3 0.480 4.441 3.960 0.001 0.000 0.301 167 G C -1.070 173.832 174.900 0.002 0.000 1.339 167 G CA -0.741 44.359 45.100 0.001 0.000 0.803 167 G HN 0.827 nan 8.290 nan 0.000 0.482 168 E N -0.256 119.942 120.200 -0.004 0.000 2.529 168 E HA 0.397 4.747 4.350 0.001 0.000 0.259 168 E C 0.097 176.692 176.600 -0.008 0.000 0.966 168 E CA 0.567 56.961 56.400 -0.009 0.000 0.937 168 E CB 0.257 29.946 29.700 -0.018 0.000 0.923 168 E HN 0.621 nan 8.360 nan 0.000 0.468 169 T N 2.102 116.650 114.554 -0.011 0.000 2.909 169 T HA 0.324 4.674 4.350 0.001 0.000 0.299 169 T C -2.123 172.542 174.700 -0.060 0.000 1.073 169 T CA -1.867 60.230 62.100 -0.006 0.000 0.999 169 T CB 1.570 70.461 68.868 0.039 0.000 1.098 169 T HN 0.221 nan 8.240 nan 0.000 0.477 170 P HA -0.004 nan 4.420 nan 0.000 0.217 170 P C -0.380 176.522 177.300 -0.663 0.000 1.148 170 P CA 1.292 64.171 63.100 -0.369 0.000 0.834 170 P CB -0.052 31.454 31.700 -0.325 0.000 0.783 171 F N -3.524 116.432 119.950 0.009 0.000 2.640 171 F HA 0.447 4.974 4.527 0.000 0.000 0.324 171 F C 0.496 176.302 175.800 0.011 0.000 1.077 171 F CA -1.468 56.538 58.000 0.010 0.000 0.965 171 F CB 0.345 39.352 39.000 0.011 0.000 1.351 171 F HN -0.516 nan 8.300 nan 0.000 0.487 172 Q N 0.764 120.695 119.800 0.218 0.000 2.263 172 Q HA 0.337 4.677 4.340 0.001 0.000 0.289 172 Q C 0.552 176.619 176.000 0.111 0.000 1.061 172 Q CA 0.700 56.576 55.803 0.122 0.000 0.927 172 Q CB 0.961 29.757 28.738 0.097 0.000 1.154 172 Q HN 0.803 nan 8.270 nan 0.000 0.378 173 G N 4.160 113.009 108.800 0.081 0.000 2.944 173 G HA2 0.206 4.166 3.960 0.001 0.000 0.223 173 G HA3 0.206 4.166 3.960 0.001 0.000 0.223 173 G C -0.215 174.717 174.900 0.054 0.000 1.071 173 G CA -0.128 45.015 45.100 0.071 0.000 0.806 173 G HN 0.529 nan 8.290 nan 0.000 0.538 174 I N 2.135 122.731 120.570 0.044 0.000 2.410 174 I HA 0.394 4.564 4.170 0.001 0.000 0.286 174 I C 0.916 177.054 176.117 0.034 0.000 1.009 174 I CA -1.292 60.028 61.300 0.034 0.000 1.111 174 I CB 0.699 38.709 38.000 0.017 0.000 1.262 174 I HN 0.001 nan 8.210 nan 0.000 0.443 175 G N 7.276 116.098 108.800 0.036 0.000 2.699 175 G HA2 0.357 4.317 3.960 0.001 0.000 0.246 175 G HA3 0.357 4.317 3.960 0.001 0.000 0.246 175 G C -2.583 172.334 174.900 0.028 0.000 1.219 175 G CA -0.656 44.464 45.100 0.033 0.000 0.866 175 G HN 0.350 nan 8.290 nan 0.000 0.572 176 P HA 0.139 nan 4.420 nan 0.000 0.265 176 P C 0.220 177.536 177.300 0.026 0.000 1.193 176 P CA 0.167 63.283 63.100 0.027 0.000 0.765 176 P CB 0.484 32.201 31.700 0.028 0.000 0.823 177 T N 2.573 117.141 114.554 0.023 0.000 2.870 177 T HA 0.214 4.565 4.350 0.001 0.000 0.300 177 T C 0.165 174.878 174.700 0.023 0.000 0.989 177 T CA 0.056 62.164 62.100 0.014 0.000 1.139 177 T CB 0.140 69.018 68.868 0.017 0.000 0.920 177 T HN 0.047 nan 8.240 nan 0.000 0.537 178 V N 2.857 122.784 119.914 0.022 0.000 2.407 178 V HA 0.779 4.899 4.120 0.001 0.000 0.291 178 V C 0.024 176.139 176.094 0.036 0.000 1.018 178 V CA -0.538 61.796 62.300 0.056 0.000 0.842 178 V CB 1.133 33.009 31.823 0.089 0.000 0.996 178 V HN 1.131 nan 8.190 nan 0.000 0.426 179 A N 3.672 126.481 122.820 -0.017 0.000 2.593 179 A HA 1.079 5.399 4.320 0.001 0.000 0.290 179 A C -0.117 177.220 177.584 -0.411 0.000 1.126 179 A CA -0.056 51.823 52.037 -0.263 0.000 0.695 179 A CB 2.159 20.986 19.000 -0.288 0.000 1.290 179 A HN 1.506 nan 8.150 nan 0.000 0.414 180 G N -1.132 107.112 108.800 -0.927 0.000 2.348 180 G HA2 0.762 4.722 3.960 0.001 0.000 0.296 180 G HA3 0.762 4.722 3.960 0.001 0.000 0.296 180 G C -0.665 173.904 174.900 -0.553 0.000 1.258 180 G CA 0.703 45.401 45.100 -0.670 0.000 0.868 180 G HN 2.296 nan 8.290 nan 0.000 0.488 181 S N -1.421 114.260 115.700 -0.032 0.000 2.636 181 S HA 0.685 5.156 4.470 0.001 0.000 0.268 181 S C -2.248 172.526 174.600 0.289 0.000 1.159 181 S CA -0.413 57.894 58.200 0.179 0.000 0.815 181 S CB 2.434 65.682 63.200 0.080 0.000 1.130 181 S HN 0.842 nan 8.310 nan 0.000 0.471 182 D N -0.173 120.334 120.400 0.178 0.000 2.552 182 D HA 0.377 5.017 4.640 0.001 0.000 0.285 182 D C 1.320 177.614 176.300 -0.011 0.000 1.206 182 D CA 0.085 54.145 54.000 0.099 0.000 0.826 182 D CB 0.501 41.355 40.800 0.090 0.000 1.179 182 D HN 0.762 nan 8.370 nan 0.000 0.508 183 G N 1.399 110.208 108.800 0.014 0.000 2.545 183 G HA2 -0.295 3.666 3.960 0.001 0.000 0.222 183 G HA3 -0.295 3.666 3.960 0.001 0.000 0.222 183 G C 1.206 176.094 174.900 -0.019 0.000 1.126 183 G CA 0.536 45.631 45.100 -0.008 0.000 0.754 183 G HN 0.362 nan 8.290 nan 0.000 0.583 184 E N 0.289 120.487 120.200 -0.004 0.000 2.510 184 E HA -0.050 4.300 4.350 0.001 0.000 0.202 184 E C 1.673 178.256 176.600 -0.027 0.000 1.072 184 E CA 0.595 56.992 56.400 -0.005 0.000 0.883 184 E CB 0.052 29.762 29.700 0.017 0.000 0.818 184 E HN 0.649 nan 8.360 nan 0.000 0.548 185 Q N -1.347 118.413 119.800 -0.067 0.000 2.115 185 Q HA 0.340 4.680 4.340 0.001 0.000 0.249 185 Q C 1.287 177.222 176.000 -0.107 0.000 0.830 185 Q CA 0.070 55.813 55.803 -0.099 0.000 1.104 185 Q CB 1.058 29.691 28.738 -0.175 0.000 1.207 185 Q HN 0.108 nan 8.270 nan 0.000 0.464 186 A N 1.037 123.813 122.820 -0.075 0.000 1.997 186 A HA -0.235 4.086 4.320 0.001 0.000 0.221 186 A C 1.491 179.043 177.584 -0.054 0.000 1.172 186 A CA 1.770 53.769 52.037 -0.064 0.000 0.645 186 A CB -0.098 18.877 19.000 -0.041 0.000 0.813 186 A HN 0.269 nan 8.150 nan 0.000 0.454 187 D N -0.565 119.809 120.400 -0.042 0.000 2.355 187 D HA 0.192 4.833 4.640 0.001 0.000 0.218 187 D C 2.069 178.357 176.300 -0.020 0.000 1.004 187 D CA 0.863 54.846 54.000 -0.028 0.000 0.880 187 D CB -0.125 40.664 40.800 -0.018 0.000 0.911 187 D HN 0.454 nan 8.370 nan 0.000 0.528 188 A N 0.655 123.454 122.820 -0.035 0.000 1.892 188 A HA -0.119 4.202 4.320 0.001 0.000 0.218 188 A C 1.155 178.748 177.584 0.015 0.000 1.188 188 A CA 0.957 52.984 52.037 -0.017 0.000 0.631 188 A CB -0.150 18.813 19.000 -0.061 0.000 0.822 188 A HN 0.220 nan 8.150 nan 0.000 0.447 189 I N -0.562 120.010 120.570 0.003 0.000 2.447 189 I HA 0.485 4.656 4.170 0.001 0.000 0.287 189 I C -0.180 175.939 176.117 0.004 0.000 1.023 189 I CA -0.589 60.733 61.300 0.037 0.000 1.083 189 I CB 1.910 39.953 38.000 0.071 0.000 1.245 189 I HN 0.491 nan 8.210 nan 0.000 0.434 190 R N 4.179 124.680 120.500 0.002 0.000 2.716 190 R HA 0.449 4.789 4.340 0.001 0.000 0.271 190 R C -1.559 174.712 176.300 -0.049 0.000 1.028 190 R CA -1.030 55.052 56.100 -0.030 0.000 0.883 190 R CB 1.565 31.845 30.300 -0.033 0.000 1.250 190 R HN 0.571 nan 8.270 nan 0.000 0.465 191 Q N 1.713 121.457 119.800 -0.093 0.000 2.349 191 Q HA 0.079 4.420 4.340 0.001 0.000 0.254 191 Q C -0.159 175.742 176.000 -0.164 0.000 0.980 191 Q CA -0.387 55.321 55.803 -0.159 0.000 0.924 191 Q CB 1.230 29.813 28.738 -0.258 0.000 1.209 191 Q HN 0.728 nan 8.270 nan 0.000 0.445 192 D N 4.457 124.780 120.400 -0.129 0.000 2.149 192 D HA -0.153 4.487 4.640 0.001 0.000 0.198 192 D C 0.326 176.546 176.300 -0.134 0.000 0.990 192 D CA 1.286 55.227 54.000 -0.097 0.000 0.839 192 D CB -0.053 40.719 40.800 -0.046 0.000 0.948 192 D HN 0.508 nan 8.370 nan 0.000 0.460 193 I N 1.213 121.647 120.570 -0.226 0.000 2.436 193 I HA 0.197 4.367 4.170 0.001 0.000 0.289 193 I C -0.496 175.422 176.117 -0.332 0.000 1.010 193 I CA -1.364 59.803 61.300 -0.221 0.000 1.098 193 I CB 1.927 39.809 38.000 -0.198 0.000 1.266 193 I HN -0.131 nan 8.210 nan 0.000 0.434 194 D N 3.325 123.602 120.400 -0.205 0.000 2.361 194 D HA -0.016 4.624 4.640 0.001 0.000 0.239 194 D C 0.515 176.748 176.300 -0.111 0.000 1.200 194 D CA -0.116 53.762 54.000 -0.205 0.000 0.915 194 D CB 0.810 41.577 40.800 -0.056 0.000 1.170 194 D HN 0.506 nan 8.370 nan 0.000 0.444 195 W N 0.009 121.353 121.300 0.074 0.000 2.436 195 W HA -0.015 4.646 4.660 0.000 0.000 0.284 195 W C 1.812 178.408 176.519 0.127 0.000 1.225 195 W CA -0.431 56.992 57.345 0.130 0.000 1.271 195 W CB -0.034 29.480 29.460 0.090 0.000 1.114 195 W HN 0.348 nan 8.180 nan 0.000 0.559 196 I N -0.362 120.378 120.570 0.283 0.000 2.333 196 I HA -0.173 3.997 4.170 0.001 0.000 0.246 196 I C 2.212 178.394 176.117 0.110 0.000 1.106 196 I CA 1.407 62.801 61.300 0.158 0.000 1.411 196 I CB -1.720 36.343 38.000 0.104 0.000 1.082 196 I HN -0.108 nan 8.210 nan 0.000 0.420 197 T N 1.461 116.080 114.554 0.108 0.000 2.759 197 T HA -0.202 4.148 4.350 0.001 0.000 0.269 197 T C 1.697 176.469 174.700 0.119 0.000 1.042 197 T CA 1.371 63.520 62.100 0.080 0.000 1.140 197 T CB -0.356 68.544 68.868 0.055 0.000 0.864 197 T HN 0.266 nan 8.240 nan 0.000 0.455 198 F N 2.187 122.145 119.950 0.014 0.000 2.113 198 F HA 0.114 4.641 4.527 0.001 0.000 0.297 198 F C 2.363 178.189 175.800 0.044 0.000 1.103 198 F CA 0.891 58.902 58.000 0.019 0.000 1.248 198 F CB -0.922 38.091 39.000 0.022 0.000 0.999 198 F HN 0.128 nan 8.300 nan 0.000 0.475 199 A N 0.002 122.703 122.820 -0.200 0.000 1.972 199 A HA -0.207 4.113 4.320 0.001 0.000 0.219 199 A C 2.108 179.568 177.584 -0.207 0.000 1.169 199 A CA 1.730 53.581 52.037 -0.310 0.000 0.635 199 A CB -0.822 18.119 19.000 -0.098 0.000 0.810 199 A HN 0.637 nan 8.150 nan 0.000 0.446 200 Q N -1.607 118.133 119.800 -0.100 0.000 2.435 200 Q HA 0.061 4.402 4.340 0.001 0.000 0.207 200 Q C 1.609 177.569 176.000 -0.067 0.000 0.956 200 Q CA 0.984 56.748 55.803 -0.065 0.000 0.917 200 Q CB -0.160 28.564 28.738 -0.023 0.000 0.997 200 Q HN 0.872 nan 8.270 nan 0.000 0.497 201 N N 1.186 119.835 118.700 -0.085 0.000 3.174 201 N HA 0.156 4.896 4.740 0.001 0.000 0.286 201 N C -0.035 175.431 175.510 -0.072 0.000 1.151 201 N CA 0.120 53.140 53.050 -0.051 0.000 1.386 201 N CB 0.395 38.883 38.487 0.002 0.000 0.951 201 N HN 0.112 nan 8.380 nan 0.000 1.170 202 R N 0.295 120.650 120.500 -0.242 0.000 2.854 202 R HA 0.751 5.091 4.340 0.001 0.000 0.271 202 R C -3.152 172.595 176.300 -0.921 0.000 0.994 202 R CA -1.344 54.231 56.100 -0.875 0.000 0.945 202 R CB 1.422 31.267 30.300 -0.757 0.000 1.194 202 R HN 0.247 nan 8.270 nan 0.000 0.476 203 P HA 0.211 nan 4.420 nan 0.000 0.272 203 P C -1.278 175.498 177.300 -0.874 0.000 1.223 203 P CA -0.072 62.517 63.100 -0.850 0.000 0.784 203 P CB 0.320 31.365 31.700 -1.092 0.000 0.923 204 F N -0.726 119.065 119.950 -0.266 0.000 2.662 204 F HA 0.331 4.858 4.527 0.000 0.000 0.312 204 F C -0.293 175.427 175.800 -0.134 0.000 1.113 204 F CA -1.132 56.772 58.000 -0.159 0.000 0.951 204 F CB 1.192 40.138 39.000 -0.089 0.000 1.344 204 F HN -0.032 nan 8.300 nan 0.000 0.462 205 V N 4.333 124.345 119.914 0.162 0.000 2.470 205 V HA 0.443 4.563 4.120 0.001 0.000 0.276 205 V C -0.625 175.534 176.094 0.109 0.000 1.040 205 V CA -0.151 62.185 62.300 0.060 0.000 1.008 205 V CB 0.105 31.900 31.823 -0.046 0.000 0.990 205 V HN 0.520 nan 8.190 nan 0.000 0.477 206 R N 5.894 126.438 120.500 0.073 0.000 2.637 206 R HA 0.679 5.019 4.340 0.001 0.000 0.291 206 R C -1.140 175.213 176.300 0.089 0.000 0.963 206 R CA -0.767 55.377 56.100 0.075 0.000 0.901 206 R CB 1.690 32.016 30.300 0.043 0.000 1.160 206 R HN 0.667 nan 8.270 nan 0.000 0.457 207 L N 0.884 122.164 121.223 0.095 0.000 2.431 207 L HA 0.455 4.795 4.340 0.001 0.000 0.266 207 L C -0.799 176.119 176.870 0.080 0.000 0.978 207 L CA -0.212 54.693 54.840 0.108 0.000 0.822 207 L CB 2.208 44.358 42.059 0.152 0.000 1.310 207 L HN 0.423 nan 8.230 nan 0.000 0.409 208 E N 3.971 124.219 120.200 0.080 0.000 2.373 208 E HA 0.284 4.635 4.350 0.001 0.000 0.233 208 E C 1.018 177.679 176.600 0.102 0.000 1.035 208 E CA 0.225 56.671 56.400 0.076 0.000 0.930 208 E CB 1.055 30.791 29.700 0.060 0.000 1.278 208 E HN 0.946 nan 8.360 nan 0.000 0.452 209 G N 3.873 112.737 108.800 0.106 0.000 2.719 209 G HA2 -0.292 3.669 3.960 0.001 0.000 0.219 209 G HA3 -0.292 3.669 3.960 0.001 0.000 0.219 209 G C -0.868 174.135 174.900 0.171 0.000 1.234 209 G CA 0.782 45.964 45.100 0.138 0.000 0.788 209 G HN 0.376 nan 8.290 nan 0.000 0.619 210 P HA -0.172 nan 4.420 nan 0.000 0.216 210 P C 2.268 179.673 177.300 0.175 0.000 1.167 210 P CA 2.574 65.740 63.100 0.110 0.000 0.914 210 P CB -0.340 31.400 31.700 0.066 0.000 0.793 211 A N -1.030 121.878 122.820 0.146 0.000 1.933 211 A HA -0.146 4.174 4.320 0.001 0.000 0.218 211 A C 2.305 180.009 177.584 0.199 0.000 1.175 211 A CA 1.850 53.978 52.037 0.152 0.000 0.628 211 A CB -1.633 17.423 19.000 0.094 0.000 0.814 211 A HN 0.068 nan 8.150 nan 0.000 0.444 212 V N -1.605 118.428 119.914 0.197 0.000 2.548 212 V HA -0.181 3.940 4.120 0.001 0.000 0.249 212 V C 2.185 178.443 176.094 0.274 0.000 1.055 212 V CA 1.765 64.212 62.300 0.245 0.000 1.065 212 V CB -0.903 31.051 31.823 0.217 0.000 0.681 212 V HN 0.602 nan 8.190 nan 0.000 0.462 213 F N 0.767 120.771 119.950 0.091 0.000 2.084 213 F HA -0.116 4.411 4.527 0.001 0.000 0.296 213 F C 2.702 178.428 175.800 -0.125 0.000 1.111 213 F CA 1.714 59.704 58.000 -0.018 0.000 1.224 213 F CB -0.147 38.835 39.000 -0.030 0.000 0.991 213 F HN -0.114 nan 8.300 nan 0.000 0.471 214 R N -0.747 119.915 120.500 0.270 0.000 2.097 214 R HA -0.286 4.054 4.340 0.001 0.000 0.236 214 R C 2.096 178.465 176.300 0.115 0.000 1.135 214 R CA 2.399 58.629 56.100 0.216 0.000 0.934 214 R CB -1.207 29.289 30.300 0.327 0.000 0.846 214 R HN 0.530 nan 8.270 nan 0.000 0.431 215 W N 0.714 122.015 121.300 0.001 0.000 2.329 215 W HA -0.255 4.406 4.660 0.001 0.000 0.324 215 W C 2.298 178.716 176.519 -0.167 0.000 1.222 215 W CA 2.322 59.650 57.345 -0.028 0.000 1.270 215 W CB -0.686 28.783 29.460 0.015 0.000 1.167 215 W HN 0.175 nan 8.180 nan 0.000 0.467 216 A N 0.605 123.311 122.820 -0.190 0.000 1.883 216 A HA -0.121 4.200 4.320 0.001 0.000 0.217 216 A C 2.072 179.188 177.584 -0.779 0.000 1.186 216 A CA 2.949 54.563 52.037 -0.704 0.000 0.624 216 A CB -1.637 17.000 19.000 -0.605 0.000 0.822 216 A HN 0.526 nan 8.150 nan 0.000 0.444 217 A N -1.851 120.517 122.820 -0.753 0.000 1.968 217 A HA 0.195 4.515 4.320 0.001 0.000 0.217 217 A C 1.475 178.682 177.584 -0.630 0.000 1.169 217 A CA 1.313 52.847 52.037 -0.838 0.000 0.638 217 A CB -0.421 17.870 19.000 -1.181 0.000 0.812 217 A HN 0.486 nan 8.150 nan 0.000 0.446 218 F N -1.186 118.621 119.950 -0.237 0.000 2.682 218 F HA 0.323 4.850 4.527 0.000 0.000 0.308 218 F C 1.716 177.364 175.800 -0.255 0.000 1.093 218 F CA -0.187 57.701 58.000 -0.186 0.000 1.244 218 F CB 0.526 39.473 39.000 -0.088 0.000 1.052 218 F HN 0.014 nan 8.300 nan 0.000 0.573 219 K N -0.802 119.418 120.400 -0.300 0.000 2.403 219 K HA 0.241 4.561 4.320 0.001 0.000 0.199 219 K C 1.699 178.003 176.600 -0.493 0.000 1.199 219 K CA 0.421 56.455 56.287 -0.422 0.000 0.924 219 K CB 0.023 32.121 32.500 -0.671 0.000 1.137 219 K HN 0.117 nan 8.250 nan 0.000 0.510 220 M N 0.890 120.138 119.600 -0.588 0.000 2.557 220 M HA 0.014 4.494 4.480 0.001 0.000 0.259 220 M C 1.911 178.031 176.300 -0.300 0.000 1.086 220 M CA 0.819 55.813 55.300 -0.509 0.000 1.096 220 M CB -1.277 30.985 32.600 -0.564 0.000 1.424 220 M HN 0.162 nan 8.290 nan 0.000 0.488 221 G N 0.493 109.140 108.800 -0.255 0.000 2.402 221 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 221 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 221 G C 1.227 176.028 174.900 -0.166 0.000 1.162 221 G CA 0.669 45.656 45.100 -0.188 0.000 0.777 221 G HN 0.329 nan 8.290 nan 0.000 0.539 222 D N 0.313 120.609 120.400 -0.172 0.000 2.097 222 D HA -0.091 4.549 4.640 0.001 0.000 0.195 222 D C 2.821 179.040 176.300 -0.134 0.000 0.989 222 D CA 0.765 54.681 54.000 -0.139 0.000 0.827 222 D CB -0.528 40.190 40.800 -0.137 0.000 0.966 222 D HN 0.170 nan 8.370 nan 0.000 0.456 223 V N 1.065 120.858 119.914 -0.203 0.000 2.324 223 V HA -0.219 3.902 4.120 0.001 0.000 0.250 223 V C 2.541 178.600 176.094 -0.058 0.000 1.060 223 V CA 2.103 64.312 62.300 -0.151 0.000 1.042 223 V CB -1.100 30.546 31.823 -0.296 0.000 0.650 223 V HN 0.259 nan 8.190 nan 0.000 0.450 224 G N -0.530 108.221 108.800 -0.083 0.000 2.422 224 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 224 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 224 G C 1.761 176.623 174.900 -0.063 0.000 1.146 224 G CA 0.632 45.695 45.100 -0.062 0.000 0.769 224 G HN 0.439 nan 8.290 nan 0.000 0.547 225 R N -0.148 120.306 120.500 -0.076 0.000 2.115 225 R HA 0.061 4.402 4.340 0.001 0.000 0.230 225 R C 2.772 179.054 176.300 -0.030 0.000 1.111 225 R CA 0.795 56.860 56.100 -0.059 0.000 0.976 225 R CB -0.169 30.092 30.300 -0.065 0.000 0.870 225 R HN 0.284 nan 8.270 nan 0.000 0.445 226 R N -0.045 120.444 120.500 -0.019 0.000 2.115 226 R HA 0.025 4.365 4.340 0.001 0.000 0.226 226 R C 2.211 178.523 176.300 0.019 0.000 1.100 226 R CA 1.109 57.214 56.100 0.007 0.000 0.980 226 R CB -0.138 30.178 30.300 0.026 0.000 0.875 226 R HN 0.157 nan 8.270 nan 0.000 0.445 227 A N 1.122 123.956 122.820 0.023 0.000 1.897 227 A HA -0.093 4.227 4.320 0.001 0.000 0.215 227 A C 2.145 179.742 177.584 0.022 0.000 1.181 227 A CA 0.997 53.054 52.037 0.032 0.000 0.620 227 A CB -0.304 18.725 19.000 0.048 0.000 0.821 227 A HN 0.136 nan 8.150 nan 0.000 0.443 228 M N -0.848 118.756 119.600 0.007 0.000 2.213 228 M HA -0.154 4.327 4.480 0.001 0.000 0.263 228 M C 1.814 178.115 176.300 0.001 0.000 1.062 228 M CA 1.918 57.218 55.300 -0.000 0.000 1.105 228 M CB -0.490 32.098 32.600 -0.020 0.000 1.385 228 M HN 0.475 nan 8.290 nan 0.000 0.417 229 D N 0.464 120.864 120.400 -0.000 0.000 2.097 229 D HA -0.085 4.555 4.640 0.001 0.000 0.197 229 D C 1.931 178.236 176.300 0.009 0.000 0.984 229 D CA 1.606 55.607 54.000 0.001 0.000 0.826 229 D CB 0.134 40.934 40.800 0.000 0.000 0.973 229 D HN 0.278 nan 8.370 nan 0.000 0.460 230 A N 0.149 122.978 122.820 0.015 0.000 1.969 230 A HA 0.095 4.415 4.320 0.001 0.000 0.218 230 A C 2.158 179.754 177.584 0.020 0.000 1.169 230 A CA 1.686 53.735 52.037 0.020 0.000 0.635 230 A CB -0.635 18.380 19.000 0.026 0.000 0.810 230 A HN 0.290 nan 8.150 nan 0.000 0.445 231 A N -1.418 121.414 122.820 0.019 0.000 2.238 231 A HA 0.415 4.736 4.320 0.001 0.000 0.208 231 A C 1.681 179.274 177.584 0.015 0.000 1.177 231 A CA 1.039 53.088 52.037 0.020 0.000 0.804 231 A CB -1.044 17.970 19.000 0.023 0.000 0.823 231 A HN 1.840 nan 8.150 nan 0.000 0.482 232 G N -0.438 108.368 108.800 0.010 0.000 2.305 232 G HA2 -0.071 3.889 3.960 0.001 0.000 0.287 232 G HA3 -0.071 3.889 3.960 0.001 0.000 0.287 232 G C 0.165 175.066 174.900 0.001 0.000 1.036 232 G CA 0.672 45.775 45.100 0.006 0.000 0.887 232 G HN 1.799 nan 8.290 nan 0.000 0.505 233 V N -3.678 116.235 119.914 -0.001 0.000 2.735 233 V HA 0.887 5.007 4.120 0.001 0.000 0.310 233 V C 0.329 176.416 176.094 -0.011 0.000 1.061 233 V CA -1.993 60.303 62.300 -0.005 0.000 0.913 233 V CB 1.630 33.452 31.823 -0.002 0.000 1.005 233 V HN 0.361 nan 8.190 nan 0.000 0.428 234 R N 3.536 124.027 120.500 -0.015 0.000 2.560 234 R HA 0.428 4.768 4.340 0.001 0.000 0.270 234 R C -1.780 174.503 176.300 -0.028 0.000 1.074 234 R CA -1.305 54.782 56.100 -0.021 0.000 1.140 234 R CB 0.573 30.861 30.300 -0.020 0.000 1.073 234 R HN 0.511 nan 8.270 nan 0.000 0.527 235 P HA -0.233 nan 4.420 nan 0.000 0.214 235 P C 0.291 177.566 177.300 -0.042 0.000 1.163 235 P CA 1.472 64.540 63.100 -0.053 0.000 0.889 235 P CB 0.020 31.681 31.700 -0.064 0.000 0.790 236 D N -0.671 119.709 120.400 -0.033 0.000 2.403 236 D HA -0.179 4.462 4.640 0.001 0.000 0.227 236 D C 1.277 177.566 176.300 -0.018 0.000 0.995 236 D CA 0.739 54.724 54.000 -0.025 0.000 0.928 236 D CB -0.427 40.360 40.800 -0.022 0.000 0.887 236 D HN 0.366 nan 8.370 nan 0.000 0.529 237 Q N -0.258 119.531 119.800 -0.017 0.000 2.391 237 Q HA 0.102 4.443 4.340 0.001 0.000 0.211 237 Q C 0.552 176.549 176.000 -0.004 0.000 0.908 237 Q CA -0.209 55.587 55.803 -0.012 0.000 0.920 237 Q CB 0.817 29.547 28.738 -0.013 0.000 1.056 237 Q HN 0.263 nan 8.270 nan 0.000 0.523 238 I N 2.502 123.070 120.570 -0.004 0.000 2.618 238 I HA -0.099 4.072 4.170 0.001 0.000 0.284 238 I C 0.756 176.886 176.117 0.022 0.000 1.146 238 I CA 0.617 61.925 61.300 0.012 0.000 1.425 238 I CB 0.398 38.403 38.000 0.007 0.000 1.383 238 I HN 0.111 nan 8.210 nan 0.000 0.562 239 D N 4.814 125.234 120.400 0.033 0.000 2.277 239 D HA 0.077 4.718 4.640 0.001 0.000 0.209 239 D C 0.150 176.484 176.300 0.057 0.000 0.970 239 D CA 0.995 55.017 54.000 0.036 0.000 0.874 239 D CB 0.857 41.674 40.800 0.028 0.000 0.982 239 D HN 0.261 nan 8.370 nan 0.000 0.504 240 V N 1.324 121.286 119.914 0.080 0.000 2.612 240 V HA 0.260 4.380 4.120 0.001 0.000 0.301 240 V C -0.964 175.243 176.094 0.187 0.000 1.059 240 V CA -1.041 61.323 62.300 0.106 0.000 0.886 240 V CB 2.405 34.271 31.823 0.071 0.000 1.007 240 V HN -0.026 nan 8.190 nan 0.000 0.426 241 F N 5.013 124.971 119.950 0.012 0.000 2.391 241 F HA 0.679 5.206 4.527 0.001 0.000 0.359 241 F C -0.282 175.530 175.800 0.020 0.000 1.122 241 F CA -0.591 57.418 58.000 0.015 0.000 1.120 241 F CB 1.261 40.265 39.000 0.007 0.000 1.142 241 F HN 0.313 nan 8.300 nan 0.000 0.483 242 V N 8.340 128.169 119.914 -0.142 0.000 2.266 242 V HA 0.269 4.390 4.120 0.001 0.000 0.266 242 V C -2.186 173.680 176.094 -0.381 0.000 1.036 242 V CA -1.468 60.664 62.300 -0.280 0.000 0.828 242 V CB 0.455 32.230 31.823 -0.081 0.000 1.081 242 V HN 0.589 nan 8.190 nan 0.000 0.449 243 P HA 0.214 nan 4.420 nan 0.000 0.278 243 P C -0.390 176.789 177.300 -0.202 0.000 1.258 243 P CA -0.419 62.453 63.100 -0.381 0.000 0.811 243 P CB 0.801 32.199 31.700 -0.504 0.000 1.063 244 H N 1.579 120.499 119.070 -0.251 0.000 3.001 244 H HA -0.029 4.527 4.556 0.000 0.000 0.334 244 H C 0.430 175.567 175.328 -0.318 0.000 1.034 244 H CA 0.743 56.562 56.048 -0.382 0.000 1.420 244 H CB 0.219 29.567 29.762 -0.689 0.000 1.405 244 H HN 0.137 nan 8.280 nan 0.000 0.593 245 Q N 4.756 124.108 119.800 -0.747 0.000 3.179 245 Q HA 0.143 4.483 4.340 0.001 0.000 0.328 245 Q C 1.022 176.595 176.000 -0.712 0.000 1.336 245 Q CA 0.524 55.990 55.803 -0.561 0.000 0.939 245 Q CB -0.039 28.530 28.738 -0.282 0.000 1.658 245 Q HN 0.773 nan 8.270 nan 0.000 0.486 246 A N 1.075 123.389 122.820 -0.843 0.000 1.930 246 A HA -0.018 4.302 4.320 0.001 0.000 0.215 246 A C 0.913 178.411 177.584 -0.143 0.000 1.176 246 A CA 0.769 52.577 52.037 -0.381 0.000 0.632 246 A CB 0.387 19.369 19.000 -0.030 0.000 0.819 246 A HN 0.490 nan 8.150 nan 0.000 0.445 247 N N -1.829 116.802 118.700 -0.114 0.000 2.864 247 N HA -0.011 4.730 4.740 0.001 0.000 0.247 247 N C 0.022 175.484 175.510 -0.079 0.000 1.071 247 N CA 0.557 53.571 53.050 -0.060 0.000 1.056 247 N CB 1.171 39.661 38.487 0.005 0.000 1.661 247 N HN 0.005 nan 8.380 nan 0.000 0.570 248 S N 2.221 117.866 115.700 -0.091 0.000 2.447 248 S HA -0.022 4.448 4.470 0.001 0.000 0.233 248 S C 1.473 176.024 174.600 -0.081 0.000 1.006 248 S CA 1.054 59.192 58.200 -0.104 0.000 0.957 248 S CB 0.091 63.201 63.200 -0.150 0.000 0.773 248 S HN 0.547 nan 8.310 nan 0.000 0.507 249 R N 0.908 121.381 120.500 -0.045 0.000 2.080 249 R HA 0.238 4.578 4.340 0.001 0.000 0.222 249 R C 2.226 178.487 176.300 -0.065 0.000 1.107 249 R CA 0.893 57.006 56.100 0.022 0.000 0.980 249 R CB -1.279 29.119 30.300 0.162 0.000 0.879 249 R HN 0.474 nan 8.270 nan 0.000 0.439 250 I N 1.958 122.371 120.570 -0.262 0.000 2.127 250 I HA -0.310 3.860 4.170 0.001 0.000 0.241 250 I C 1.664 177.626 176.117 -0.259 0.000 1.075 250 I CA 1.403 62.375 61.300 -0.547 0.000 1.334 250 I CB -0.422 37.240 38.000 -0.562 0.000 1.040 250 I HN 0.127 nan 8.210 nan 0.000 0.405 251 N N 0.957 119.589 118.700 -0.112 0.000 2.223 251 N HA -0.190 4.551 4.740 0.001 0.000 0.185 251 N C 1.924 177.453 175.510 0.033 0.000 1.016 251 N CA 1.714 54.755 53.050 -0.014 0.000 0.863 251 N CB -0.559 37.896 38.487 -0.053 0.000 0.983 251 N HN 0.539 nan 8.380 nan 0.000 0.429 252 E N 1.624 121.815 120.200 -0.014 0.000 2.051 252 E HA -0.062 4.289 4.350 0.001 0.000 0.192 252 E C 2.256 178.863 176.600 0.011 0.000 0.991 252 E CA 0.989 57.395 56.400 0.009 0.000 0.799 252 E CB -0.859 28.838 29.700 -0.005 0.000 0.748 252 E HN 0.327 nan 8.360 nan 0.000 0.449 253 L N -0.471 120.736 121.223 -0.026 0.000 2.093 253 L HA -0.047 4.293 4.340 0.001 0.000 0.208 253 L C 2.945 179.791 176.870 -0.040 0.000 1.085 253 L CA 0.882 55.706 54.840 -0.027 0.000 0.755 253 L CB -0.336 41.682 42.059 -0.067 0.000 0.904 253 L HN 0.281 nan 8.230 nan 0.000 0.435 254 L N -0.674 120.519 121.223 -0.050 0.000 2.012 254 L HA -0.236 4.105 4.340 0.001 0.000 0.210 254 L C 2.542 179.377 176.870 -0.058 0.000 1.073 254 L CA 1.170 55.992 54.840 -0.029 0.000 0.748 254 L CB -0.357 41.775 42.059 0.121 0.000 0.891 254 L HN 0.059 nan 8.230 nan 0.000 0.431 255 V N -0.622 119.320 119.914 0.047 0.000 2.332 255 V HA -0.308 3.812 4.120 0.001 0.000 0.248 255 V C 2.591 178.642 176.094 -0.071 0.000 1.055 255 V CA 1.591 63.871 62.300 -0.032 0.000 1.038 255 V CB -0.648 31.242 31.823 0.112 0.000 0.651 255 V HN 0.383 nan 8.190 nan 0.000 0.450 256 K N 0.255 120.638 120.400 -0.029 0.000 2.032 256 K HA -0.200 4.120 4.320 0.001 0.000 0.209 256 K C 2.143 178.714 176.600 -0.047 0.000 1.048 256 K CA 1.544 57.815 56.287 -0.027 0.000 0.927 256 K CB -0.684 31.816 32.500 -0.000 0.000 0.712 256 K HN 0.496 nan 8.250 nan 0.000 0.441 257 N N 0.972 119.639 118.700 -0.056 0.000 2.142 257 N HA -0.120 4.620 4.740 0.001 0.000 0.186 257 N C 1.902 177.347 175.510 -0.110 0.000 1.023 257 N CA 0.764 53.775 53.050 -0.066 0.000 0.852 257 N CB 0.008 38.461 38.487 -0.056 0.000 0.998 257 N HN 0.133 nan 8.380 nan 0.000 0.424 258 L N 0.940 122.059 121.223 -0.173 0.000 2.362 258 L HA -0.030 4.311 4.340 0.001 0.000 0.219 258 L C 0.312 177.085 176.870 -0.161 0.000 1.134 258 L CA 0.480 55.187 54.840 -0.222 0.000 0.807 258 L CB -0.213 41.599 42.059 -0.412 0.000 0.927 258 L HN 0.208 nan 8.230 nan 0.000 0.447 259 Q N 0.280 120.009 119.800 -0.120 0.000 2.460 259 Q HA -0.196 4.144 4.340 0.001 0.000 0.311 259 Q C -0.289 175.662 176.000 -0.082 0.000 1.396 259 Q CA 0.739 56.492 55.803 -0.083 0.000 0.838 259 Q CB -2.131 26.567 28.738 -0.067 0.000 1.140 259 Q HN 0.473 nan 8.270 nan 0.000 0.415 260 L N -0.227 120.940 121.223 -0.094 0.000 2.488 260 L HA 0.361 4.701 4.340 0.001 0.000 0.249 260 L C 1.377 178.222 176.870 -0.041 0.000 1.151 260 L CA -0.753 54.041 54.840 -0.076 0.000 0.806 260 L CB 0.294 42.297 42.059 -0.093 0.000 1.261 260 L HN 0.073 nan 8.230 nan 0.000 0.484 261 R N 0.693 121.177 120.500 -0.026 0.000 2.640 261 R HA 0.036 4.376 4.340 0.001 0.000 0.270 261 R C -1.783 174.513 176.300 -0.006 0.000 1.024 261 R CA -1.274 54.818 56.100 -0.013 0.000 1.085 261 R CB -0.140 30.156 30.300 -0.006 0.000 0.963 261 R HN 0.308 nan 8.270 nan 0.000 0.426 262 P HA -0.123 nan 4.420 nan 0.000 0.303 262 P C -0.671 176.635 177.300 0.009 0.000 1.438 262 P CA 0.979 64.081 63.100 0.002 0.000 0.737 262 P CB -0.246 31.454 31.700 0.000 0.000 1.402 263 A N -2.990 119.845 122.820 0.025 0.000 2.435 263 A HA -0.134 4.186 4.320 0.001 0.000 0.686 263 A C -0.142 177.477 177.584 0.057 0.000 0.138 263 A CA -0.288 51.774 52.037 0.041 0.000 0.024 263 A CB -1.306 17.719 19.000 0.042 0.000 3.974 263 A HN 0.014 nan 8.150 nan 0.000 0.548 264 V N 3.197 123.151 119.914 0.067 0.000 2.407 264 V HA 0.511 4.631 4.120 0.001 0.000 0.278 264 V C 0.425 176.569 176.094 0.084 0.000 1.037 264 V CA -0.253 62.084 62.300 0.061 0.000 0.900 264 V CB 1.582 33.432 31.823 0.044 0.000 0.983 264 V HN 1.113 nan 8.190 nan 0.000 0.459 265 V N 4.572 124.525 119.914 0.066 0.000 2.384 265 V HA 0.564 4.684 4.120 0.001 0.000 0.287 265 V C 0.608 176.687 176.094 -0.025 0.000 1.020 265 V CA -0.839 61.490 62.300 0.049 0.000 0.850 265 V CB 1.634 33.508 31.823 0.086 0.000 0.987 265 V HN 0.997 nan 8.190 nan 0.000 0.436 266 A N 3.760 126.522 122.820 -0.096 0.000 2.545 266 A HA 0.188 4.508 4.320 0.001 0.000 0.253 266 A C 0.687 178.208 177.584 -0.104 0.000 1.074 266 A CA 0.463 52.434 52.037 -0.110 0.000 0.760 266 A CB -0.482 18.416 19.000 -0.170 0.000 1.005 266 A HN 0.914 nan 8.150 nan 0.000 0.506 267 N N 1.105 119.769 118.700 -0.060 0.000 2.305 267 N HA 0.048 4.788 4.740 0.001 0.000 0.248 267 N C 0.732 176.224 175.510 -0.031 0.000 1.290 267 N CA 0.195 53.216 53.050 -0.048 0.000 0.873 267 N CB 0.376 38.853 38.487 -0.016 0.000 1.261 267 N HN 0.672 nan 8.380 nan 0.000 0.504 268 D N 0.601 120.980 120.400 -0.036 0.000 2.203 268 D HA -0.199 4.442 4.640 0.001 0.000 0.199 268 D C 1.770 178.063 176.300 -0.011 0.000 0.997 268 D CA 0.899 54.892 54.000 -0.011 0.000 0.863 268 D CB -0.070 40.714 40.800 -0.028 0.000 0.928 268 D HN 0.527 nan 8.370 nan 0.000 0.458 269 I N 0.383 120.924 120.570 -0.048 0.000 2.290 269 I HA -0.347 3.824 4.170 0.001 0.000 0.253 269 I C 2.118 178.205 176.117 -0.051 0.000 1.112 269 I CA 1.732 63.001 61.300 -0.053 0.000 1.377 269 I CB -0.165 37.781 38.000 -0.090 0.000 1.060 269 I HN 0.160 nan 8.210 nan 0.000 0.428 270 E N -0.159 119.993 120.200 -0.079 0.000 2.070 270 E HA -0.281 4.070 4.350 0.001 0.000 0.197 270 E C 1.417 177.793 176.600 -0.372 0.000 1.004 270 E CA 1.693 57.970 56.400 -0.206 0.000 0.805 270 E CB -0.026 29.520 29.700 -0.258 0.000 0.744 270 E HN 0.660 nan 8.360 nan 0.000 0.451 271 H N -2.158 116.927 119.070 0.025 0.000 2.893 271 H HA 0.210 4.766 4.556 0.001 0.000 0.270 271 H C 0.879 176.213 175.328 0.009 0.000 1.095 271 H CA 0.434 56.489 56.048 0.010 0.000 1.186 271 H CB 1.233 30.993 29.762 -0.004 0.000 1.562 271 H HN 0.105 nan 8.280 nan 0.000 0.536 272 T N -0.751 113.854 114.554 0.086 0.000 2.999 272 T HA 0.300 4.651 4.350 0.001 0.000 0.247 272 T C 1.036 175.780 174.700 0.074 0.000 1.012 272 T CA 0.658 62.799 62.100 0.068 0.000 1.048 272 T CB 0.895 69.787 68.868 0.041 0.000 1.020 272 T HN 0.640 nan 8.240 nan 0.000 0.478 273 G N 2.335 111.164 108.800 0.047 0.000 2.750 273 G HA2 -0.217 3.744 3.960 0.001 0.000 0.228 273 G HA3 -0.217 3.744 3.960 0.001 0.000 0.228 273 G C -0.465 174.463 174.900 0.045 0.000 1.367 273 G CA -0.461 44.672 45.100 0.055 0.000 0.871 273 G HN 0.450 nan 8.290 nan 0.000 0.560 274 N N 0.905 119.640 118.700 0.059 0.000 2.415 274 N HA 0.379 5.119 4.740 0.001 0.000 0.246 274 N C 1.337 176.997 175.510 0.249 0.000 1.078 274 N CA 0.596 53.700 53.050 0.091 0.000 0.942 274 N CB 0.424 38.932 38.487 0.036 0.000 1.140 274 N HN 0.943 nan 8.380 nan 0.000 0.501 275 T N -0.122 114.544 114.554 0.186 0.000 3.223 275 T HA 0.211 4.561 4.350 0.001 0.000 0.259 275 T C 0.905 175.709 174.700 0.172 0.000 1.015 275 T CA -0.248 61.957 62.100 0.175 0.000 0.908 275 T CB -0.245 68.688 68.868 0.107 0.000 1.054 275 T HN 0.389 nan 8.240 nan 0.000 0.567 276 S N 1.998 117.869 115.700 0.285 0.000 4.138 276 S HA -0.352 4.118 4.470 0.001 0.000 0.574 276 S C 1.898 176.532 174.600 0.057 0.000 1.895 276 S CA 1.049 59.368 58.200 0.198 0.000 4.239 276 S CB -1.791 61.448 63.200 0.065 0.000 0.264 276 S HN 1.141 nan 8.310 nan 0.000 0.489 277 A N 0.834 123.657 122.820 0.005 0.000 2.225 277 A HA 0.397 4.717 4.320 0.001 0.000 0.215 277 A C 2.016 179.607 177.584 0.011 0.000 1.164 277 A CA 1.994 54.037 52.037 0.010 0.000 0.710 277 A CB -0.876 18.145 19.000 0.035 0.000 0.780 277 A HN 1.352 nan 8.150 nan 0.000 0.473 278 A N -0.378 122.444 122.820 0.003 0.000 2.197 278 A HA 0.225 4.545 4.320 0.001 0.000 0.210 278 A C 2.218 179.746 177.584 -0.093 0.000 1.180 278 A CA 1.111 53.120 52.037 -0.047 0.000 0.846 278 A CB -0.552 18.451 19.000 0.005 0.000 0.884 278 A HN 0.813 nan 8.150 nan 0.000 0.487 279 S N 1.113 116.802 115.700 -0.018 0.000 2.365 279 S HA -0.239 4.231 4.470 0.001 0.000 0.225 279 S C 1.842 176.370 174.600 -0.119 0.000 1.039 279 S CA 1.696 59.882 58.200 -0.023 0.000 1.033 279 S CB -0.862 62.383 63.200 0.075 0.000 0.887 279 S HN 0.481 nan 8.310 nan 0.000 0.447 280 I N 2.971 123.429 120.570 -0.187 0.000 2.113 280 I HA -0.083 4.087 4.170 0.001 0.000 0.238 280 I C -0.352 175.557 176.117 -0.348 0.000 1.070 280 I CA 1.303 62.450 61.300 -0.254 0.000 1.332 280 I CB -1.520 36.346 38.000 -0.224 0.000 1.044 280 I HN 0.305 nan 8.210 nan 0.000 0.402 281 P HA -0.154 nan 4.420 nan 0.000 0.217 281 P C 2.044 179.229 177.300 -0.191 0.000 1.150 281 P CA 1.561 64.405 63.100 -0.428 0.000 0.832 281 P CB -0.028 31.340 31.700 -0.554 0.000 0.787 282 L N -0.260 120.865 121.223 -0.164 0.000 1.989 282 L HA -0.180 4.161 4.340 0.001 0.000 0.211 282 L C 2.791 179.618 176.870 -0.071 0.000 1.071 282 L CA 1.870 56.661 54.840 -0.082 0.000 0.749 282 L CB -1.244 40.782 42.059 -0.056 0.000 0.890 282 L HN -0.046 nan 8.230 nan 0.000 0.431 283 A N -0.605 122.160 122.820 -0.092 0.000 1.978 283 A HA -0.238 4.083 4.320 0.001 0.000 0.220 283 A C 2.282 179.830 177.584 -0.059 0.000 1.170 283 A CA 1.757 53.748 52.037 -0.077 0.000 0.636 283 A CB -0.451 18.486 19.000 -0.105 0.000 0.810 283 A HN 0.373 nan 8.150 nan 0.000 0.448 284 M N -0.830 118.730 119.600 -0.066 0.000 2.099 284 M HA -0.121 4.359 4.480 0.001 0.000 0.262 284 M C 2.584 178.875 176.300 -0.015 0.000 1.067 284 M CA 1.430 56.712 55.300 -0.030 0.000 1.124 284 M CB -0.410 32.178 32.600 -0.020 0.000 1.353 284 M HN 0.482 nan 8.290 nan 0.000 0.410 285 A N -0.163 122.644 122.820 -0.022 0.000 1.898 285 A HA -0.176 4.144 4.320 0.001 0.000 0.216 285 A C 2.109 179.690 177.584 -0.006 0.000 1.181 285 A CA 1.594 53.627 52.037 -0.007 0.000 0.620 285 A CB -0.669 18.327 19.000 -0.007 0.000 0.819 285 A HN 0.455 nan 8.150 nan 0.000 0.442 286 E N 0.316 120.509 120.200 -0.013 0.000 2.051 286 E HA -0.160 4.190 4.350 0.001 0.000 0.192 286 E C 2.028 178.626 176.600 -0.002 0.000 0.991 286 E CA 1.231 57.627 56.400 -0.007 0.000 0.799 286 E CB -0.309 29.387 29.700 -0.007 0.000 0.748 286 E HN 0.629 nan 8.360 nan 0.000 0.449 287 L N 0.389 121.609 121.223 -0.005 0.000 2.079 287 L HA -0.204 4.136 4.340 0.001 0.000 0.210 287 L C 2.768 179.643 176.870 0.007 0.000 1.081 287 L CA 0.832 55.673 54.840 0.002 0.000 0.752 287 L CB -0.332 41.727 42.059 0.000 0.000 0.896 287 L HN 0.158 nan 8.230 nan 0.000 0.433 288 L N -1.133 120.095 121.223 0.008 0.000 2.072 288 L HA -0.163 4.178 4.340 0.001 0.000 0.205 288 L C 2.602 179.478 176.870 0.009 0.000 1.079 288 L CA 1.355 56.202 54.840 0.012 0.000 0.752 288 L CB -0.621 41.447 42.059 0.015 0.000 0.906 288 L HN 0.218 nan 8.230 nan 0.000 0.436 289 T N -2.014 112.544 114.554 0.006 0.000 2.720 289 T HA -0.235 4.115 4.350 0.001 0.000 0.268 289 T C 1.868 176.570 174.700 0.003 0.000 1.037 289 T CA 2.019 64.121 62.100 0.004 0.000 1.144 289 T CB -0.279 68.589 68.868 0.000 0.000 0.864 289 T HN 0.249 nan 8.240 nan 0.000 0.444 290 T N -0.675 113.881 114.554 0.004 0.000 3.055 290 T HA 0.243 4.593 4.350 0.001 0.000 0.265 290 T C 1.679 176.383 174.700 0.006 0.000 1.111 290 T CA 1.429 63.532 62.100 0.004 0.000 1.118 290 T CB -0.525 68.348 68.868 0.008 0.000 0.909 290 T HN 0.640 nan 8.240 nan 0.000 0.501 291 G N -0.061 108.744 108.800 0.008 0.000 2.258 291 G HA2 -0.262 3.698 3.960 0.001 0.000 0.233 291 G HA3 -0.262 3.698 3.960 0.001 0.000 0.233 291 G C 1.311 176.218 174.900 0.012 0.000 1.006 291 G CA 0.399 45.504 45.100 0.009 0.000 0.620 291 G HN 0.742 nan 8.290 nan 0.000 0.511 292 A N 0.125 122.953 122.820 0.013 0.000 1.978 292 A HA 0.521 4.841 4.320 0.001 0.000 0.220 292 A C 1.624 179.219 177.584 0.018 0.000 1.170 292 A CA 2.377 54.423 52.037 0.015 0.000 0.636 292 A CB -0.312 18.698 19.000 0.016 0.000 0.810 292 A HN 2.200 nan 8.150 nan 0.000 0.448 293 A N -0.128 122.703 122.820 0.017 0.000 2.330 293 A HA 0.605 4.925 4.320 0.001 0.000 0.313 293 A C -0.231 177.365 177.584 0.019 0.000 1.124 293 A CA -0.745 51.304 52.037 0.021 0.000 0.774 293 A CB 0.741 19.755 19.000 0.023 0.000 1.198 293 A HN 0.352 nan 8.150 nan 0.000 0.465 294 K N 2.274 122.686 120.400 0.020 0.000 2.087 294 K HA 0.493 4.813 4.320 0.001 0.000 0.255 294 K C -2.704 173.910 176.600 0.023 0.000 0.988 294 K CA -1.847 54.451 56.287 0.019 0.000 0.915 294 K CB 0.588 33.098 32.500 0.016 0.000 1.043 294 K HN 0.356 nan 8.250 nan 0.000 0.457 295 P HA -0.045 nan 4.420 nan 0.000 0.265 295 P C 0.416 177.733 177.300 0.028 0.000 1.193 295 P CA 0.860 63.977 63.100 0.028 0.000 0.765 295 P CB 0.446 32.163 31.700 0.028 0.000 0.823 296 G N 1.631 110.451 108.800 0.033 0.000 2.176 296 G HA2 -0.201 3.760 3.960 0.001 0.000 0.253 296 G HA3 -0.201 3.760 3.960 0.001 0.000 0.253 296 G C 0.073 174.986 174.900 0.022 0.000 0.979 296 G CA -0.294 44.824 45.100 0.029 0.000 0.641 296 G HN 0.479 nan 8.290 nan 0.000 0.530 297 D N -0.285 120.130 120.400 0.025 0.000 2.378 297 D HA 0.378 5.019 4.640 0.001 0.000 0.238 297 D C 0.599 176.916 176.300 0.030 0.000 1.180 297 D CA -0.150 53.864 54.000 0.024 0.000 0.895 297 D CB 0.823 41.640 40.800 0.028 0.000 1.192 297 D HN 0.107 nan 8.370 nan 0.000 0.438 298 L N 1.409 122.648 121.223 0.027 0.000 2.278 298 L HA 0.426 4.766 4.340 0.001 0.000 0.287 298 L C -0.275 176.626 176.870 0.051 0.000 1.072 298 L CA -0.224 54.635 54.840 0.032 0.000 0.819 298 L CB 0.492 42.562 42.059 0.019 0.000 1.176 298 L HN 0.380 nan 8.230 nan 0.000 0.435 299 A N 5.134 127.993 122.820 0.064 0.000 2.319 299 A HA 0.602 4.922 4.320 0.001 0.000 0.310 299 A C -1.140 176.511 177.584 0.111 0.000 1.152 299 A CA -0.613 51.478 52.037 0.090 0.000 0.783 299 A CB 0.956 20.006 19.000 0.084 0.000 1.184 299 A HN 0.593 nan 8.150 nan 0.000 0.474 300 L N 3.881 125.196 121.223 0.154 0.000 2.290 300 L HA 0.578 4.918 4.340 0.001 0.000 0.284 300 L C -0.860 176.156 176.870 0.244 0.000 1.078 300 L CA 0.120 55.072 54.840 0.187 0.000 0.815 300 L CB 0.322 42.490 42.059 0.183 0.000 1.162 300 L HN 0.574 nan 8.230 nan 0.000 0.435 301 L N 6.900 128.238 121.223 0.191 0.000 2.307 301 L HA 0.548 4.888 4.340 0.001 0.000 0.284 301 L C -0.595 176.398 176.870 0.205 0.000 1.023 301 L CA -0.485 54.465 54.840 0.183 0.000 0.810 301 L CB 1.474 43.639 42.059 0.176 0.000 1.231 301 L HN 0.557 nan 8.230 nan 0.000 0.423 302 I N 2.528 123.234 120.570 0.226 0.000 2.493 302 I HA 0.347 4.518 4.170 0.001 0.000 0.279 302 I C 0.304 176.575 176.117 0.257 0.000 1.045 302 I CA -0.305 61.153 61.300 0.263 0.000 1.106 302 I CB 1.888 40.106 38.000 0.363 0.000 1.216 302 I HN 0.665 nan 8.210 nan 0.000 0.459 303 G N 5.802 114.726 108.800 0.206 0.000 2.332 303 G HA2 0.605 4.566 3.960 0.001 0.000 0.310 303 G HA3 0.605 4.566 3.960 0.001 0.000 0.310 303 G C -1.261 173.791 174.900 0.253 0.000 1.123 303 G CA -0.188 44.989 45.100 0.129 0.000 0.873 303 G HN 0.596 nan 8.290 nan 0.000 0.460 304 Y N 0.066 120.467 120.300 0.168 0.000 2.571 304 Y HA 0.846 5.396 4.550 0.001 0.000 0.341 304 Y C 0.344 176.389 175.900 0.243 0.000 1.076 304 Y CA -0.825 57.457 58.100 0.304 0.000 1.029 304 Y CB 1.473 40.115 38.460 0.304 0.000 1.308 304 Y HN 1.221 nan 8.280 nan 0.000 0.461 305 G N 0.447 109.546 108.800 0.498 0.000 2.491 305 G HA2 0.489 4.450 3.960 0.001 0.000 0.183 305 G HA3 0.489 4.450 3.960 0.001 0.000 0.183 305 G C -0.963 173.997 174.900 0.100 0.000 1.221 305 G CA -0.297 44.950 45.100 0.245 0.000 0.996 305 G HN 1.335 nan 8.290 nan 0.000 0.474 306 A N -0.634 122.214 122.820 0.046 0.000 2.475 306 A HA 0.558 4.878 4.320 0.001 0.000 0.239 306 A C 2.056 179.630 177.584 -0.018 0.000 1.087 306 A CA 2.372 54.409 52.037 0.001 0.000 0.779 306 A CB -0.520 18.482 19.000 0.003 0.000 1.036 306 A HN 2.889 nan 8.150 nan 0.000 0.506 307 G N -0.937 107.836 108.800 -0.045 0.000 2.302 307 G HA2 -0.165 3.795 3.960 0.001 0.000 0.263 307 G HA3 -0.165 3.795 3.960 0.001 0.000 0.263 307 G C 0.466 175.306 174.900 -0.099 0.000 0.995 307 G CA 0.192 45.263 45.100 -0.047 0.000 0.622 307 G HN 1.880 nan 8.290 nan 0.000 0.538 308 L N -0.426 120.691 121.223 -0.176 0.000 3.295 308 L HA -0.110 4.231 4.340 0.001 0.000 0.686 308 L C 0.083 176.928 176.870 -0.040 0.000 1.088 308 L CA 1.394 55.996 54.840 -0.397 0.000 1.255 308 L CB -2.205 39.465 42.059 -0.648 0.000 1.713 308 L HN 0.644 nan 8.230 nan 0.000 0.868 309 S N 1.910 117.707 115.700 0.161 0.000 2.536 309 S HA 0.873 5.343 4.470 0.001 0.000 0.287 309 S C -0.807 174.082 174.600 0.481 0.000 1.101 309 S CA -0.582 57.785 58.200 0.279 0.000 0.950 309 S CB 2.600 65.934 63.200 0.224 0.000 1.056 309 S HN 0.426 nan 8.310 nan 0.000 0.481 310 Y N -0.387 120.094 120.300 0.302 0.000 2.553 310 Y HA 0.910 5.460 4.550 -0.000 0.000 0.347 310 Y C -0.809 175.050 175.900 -0.069 0.000 1.019 310 Y CA -1.369 56.847 58.100 0.194 0.000 1.032 310 Y CB 1.111 39.705 38.460 0.224 0.000 1.284 310 Y HN 0.719 nan 8.280 nan 0.000 0.466 311 A N 1.746 124.570 122.820 0.005 0.000 2.488 311 A HA 0.938 5.259 4.320 0.001 0.000 0.295 311 A C -1.582 176.004 177.584 0.003 0.000 1.045 311 A CA -0.177 51.723 52.037 -0.229 0.000 0.703 311 A CB 1.048 19.661 19.000 -0.644 0.000 1.271 311 A HN 1.795 nan 8.150 nan 0.000 0.400 312 A N 2.152 124.988 122.820 0.026 0.000 2.475 312 A HA 0.929 5.249 4.320 0.001 0.000 0.301 312 A C -1.002 176.615 177.584 0.055 0.000 1.059 312 A CA -0.521 51.566 52.037 0.083 0.000 0.710 312 A CB 1.665 20.739 19.000 0.123 0.000 1.288 312 A HN 1.540 nan 8.150 nan 0.000 0.408 313 Q N 0.468 120.313 119.800 0.074 0.000 2.522 313 Q HA 0.515 4.855 4.340 0.001 0.000 0.285 313 Q C -1.966 174.080 176.000 0.076 0.000 0.982 313 Q CA -0.767 55.072 55.803 0.060 0.000 0.805 313 Q CB 1.325 30.086 28.738 0.038 0.000 1.457 313 Q HN 0.550 nan 8.270 nan 0.000 0.394 314 V N 1.881 121.831 119.914 0.061 0.000 2.348 314 V HA 0.430 4.550 4.120 0.001 0.000 0.270 314 V C 0.493 176.623 176.094 0.059 0.000 1.037 314 V CA -0.411 61.926 62.300 0.062 0.000 0.872 314 V CB 0.806 32.655 31.823 0.045 0.000 1.002 314 V HN 0.592 nan 8.190 nan 0.000 0.464 315 V N 3.790 123.747 119.914 0.071 0.000 3.096 315 V HA 0.696 4.817 4.120 0.001 0.000 0.319 315 V C 0.364 176.496 176.094 0.063 0.000 1.103 315 V CA -0.829 61.512 62.300 0.067 0.000 1.016 315 V CB 2.013 33.885 31.823 0.081 0.000 1.090 315 V HN 0.688 nan 8.190 nan 0.000 0.449 316 R N -0.137 120.398 120.500 0.059 0.000 1.557 316 R HA 0.488 4.829 4.340 0.001 0.000 0.106 316 R C -0.314 176.021 176.300 0.059 0.000 1.616 316 R CA -0.625 55.508 56.100 0.054 0.000 1.892 316 R CB -0.094 30.238 30.300 0.054 0.000 1.185 316 R HN 0.838 nan 8.270 nan 0.000 0.608 317 K N 0.000 120.423 120.400 0.039 0.000 2.780 317 K HA 0.000 4.320 4.320 0.001 0.000 0.191 317 K CA 0.000 56.306 56.287 0.032 0.000 0.838 317 K CB 0.000 32.517 32.500 0.029 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543