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 1thj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQEITVDEFS NIRENPVTPW NPEPSAPVID PTAYIDPEAS VIGEVTIGAN DATA SEQUENCE VMVSPMASIR SDEGMPIFVG DRSNVQDGVV LHALETINEE GEPIEDNIVE DATA SEQUENCE VDGKEYAVYI GNNVSLAHQS QVHGPAAVGD DTFIGMQAFV FKSKVGNNCV DATA SEQUENCE LEPRSAAIGV TIPDGRYIPA GMVVTSQAEA DKLPEVTDDY AYSHTNEAVV DATA SEQUENCE YVNVHLAEGY KET 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 1 Q N 2.079 121.875 119.800 -0.006 0.000 2.222 1 Q HA 0.494 4.834 4.340 -0.000 0.000 0.252 1 Q C -1.316 174.679 176.000 -0.007 0.000 0.926 1 Q CA -0.468 55.331 55.803 -0.007 0.000 0.899 1 Q CB 2.112 30.846 28.738 -0.007 0.000 1.250 1 Q HN 0.557 nan 8.270 nan 0.000 0.441 2 E N 2.776 122.971 120.200 -0.008 0.000 2.244 2 E HA 0.335 4.685 4.350 -0.000 0.000 0.260 2 E C -1.334 175.259 176.600 -0.011 0.000 0.884 2 E CA -0.321 56.074 56.400 -0.009 0.000 0.777 2 E CB 1.035 30.730 29.700 -0.008 0.000 1.197 2 E HN 0.529 nan 8.360 nan 0.000 0.416 3 I N 3.480 124.042 120.570 -0.013 0.000 2.353 3 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 3 I C -0.346 175.759 176.117 -0.019 0.000 0.992 3 I CA -0.338 60.952 61.300 -0.016 0.000 1.268 3 I CB 1.879 39.869 38.000 -0.017 0.000 1.387 3 I HN 0.480 nan 8.210 nan 0.000 0.478 4 T N 5.567 120.109 114.554 -0.021 0.000 2.792 4 T HA 0.480 4.830 4.350 -0.000 0.000 0.280 4 T C -0.331 174.349 174.700 -0.033 0.000 0.990 4 T CA -0.507 61.578 62.100 -0.025 0.000 0.960 4 T CB 1.912 70.768 68.868 -0.020 0.000 0.939 4 T HN 0.155 nan 8.240 nan 0.000 0.439 5 V N 2.790 122.677 119.914 -0.044 0.000 2.513 5 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 5 V C -0.403 175.641 176.094 -0.083 0.000 1.035 5 V CA -0.801 61.461 62.300 -0.063 0.000 0.889 5 V CB 1.914 33.694 31.823 -0.073 0.000 0.988 5 V HN 0.836 nan 8.190 nan 0.000 0.440 6 D N 2.905 123.250 120.400 -0.091 0.000 2.303 6 D HA 0.273 4.913 4.640 -0.000 0.000 0.236 6 D C 0.788 176.960 176.300 -0.212 0.000 1.068 6 D CA -0.374 53.559 54.000 -0.112 0.000 0.830 6 D CB 1.724 42.491 40.800 -0.055 0.000 1.109 6 D HN 0.497 nan 8.370 nan 0.000 0.496 7 E N 2.535 122.487 120.200 -0.413 0.000 2.427 7 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 7 E C -0.031 175.988 176.600 -0.968 0.000 1.028 7 E CA 0.540 56.482 56.400 -0.764 0.000 0.864 7 E CB 0.260 29.296 29.700 -1.108 0.000 0.813 7 E HN 0.438 nan 8.360 nan 0.000 0.514 8 F N 0.243 120.174 119.950 -0.031 0.000 2.566 8 F HA 0.152 4.679 4.527 -0.000 0.000 0.347 8 F C 1.117 176.895 175.800 -0.037 0.000 1.515 8 F CA -0.661 57.314 58.000 -0.042 0.000 1.103 8 F CB 0.204 39.176 39.000 -0.048 0.000 1.385 8 F HN -0.191 nan 8.300 nan 0.000 0.560 9 S N -1.043 114.700 115.700 0.072 0.000 2.555 9 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 9 S C 1.628 176.256 174.600 0.046 0.000 0.978 9 S CA 0.872 59.098 58.200 0.043 0.000 0.934 9 S CB -0.385 62.819 63.200 0.007 0.000 0.766 9 S HN 0.579 nan 8.310 nan 0.000 0.533 10 N N 1.759 120.498 118.700 0.065 0.000 2.422 10 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 10 N C 0.435 175.958 175.510 0.022 0.000 1.080 10 N CA 0.216 53.286 53.050 0.034 0.000 0.893 10 N CB -0.256 38.247 38.487 0.026 0.000 0.973 10 N HN 0.475 nan 8.380 nan 0.000 0.456 11 I N 2.555 123.153 120.570 0.046 0.000 2.448 11 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 11 I C 0.464 176.588 176.117 0.013 0.000 1.135 11 I CA -0.596 60.702 61.300 -0.002 0.000 1.207 11 I CB 0.143 38.108 38.000 -0.058 0.000 1.548 11 I HN -0.059 nan 8.210 nan 0.000 0.543 12 R N 3.332 123.838 120.500 0.010 0.000 2.745 12 R HA 0.459 4.799 4.340 -0.000 0.000 0.251 12 R C 0.020 176.321 176.300 0.003 0.000 1.257 12 R CA -0.610 55.496 56.100 0.010 0.000 1.102 12 R CB 0.351 30.657 30.300 0.009 0.000 1.151 12 R HN 0.435 nan 8.270 nan 0.000 0.571 13 E N -0.111 120.091 120.200 0.003 0.000 2.404 13 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 13 E C -0.856 175.746 176.600 0.003 0.000 0.946 13 E CA -1.056 55.345 56.400 0.001 0.000 0.806 13 E CB 0.720 30.418 29.700 -0.002 0.000 1.334 13 E HN 0.217 nan 8.360 nan 0.000 0.429 14 N N 1.660 120.362 118.700 0.003 0.000 2.479 14 N HA 0.215 4.955 4.740 -0.000 0.000 0.257 14 N C -2.120 173.376 175.510 -0.022 0.000 1.232 14 N CA -1.033 52.018 53.050 0.001 0.000 0.920 14 N CB 0.444 38.931 38.487 0.000 0.000 1.105 14 N HN 0.410 nan 8.380 nan 0.000 0.444 15 P HA 0.255 nan 4.420 nan 0.000 0.285 15 P C -0.919 176.305 177.300 -0.127 0.000 1.285 15 P CA -0.528 62.532 63.100 -0.066 0.000 0.854 15 P CB 1.204 32.870 31.700 -0.055 0.000 1.180 16 V N 1.115 120.944 119.914 -0.140 0.000 2.432 16 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 16 V C 0.864 176.783 176.094 -0.292 0.000 1.043 16 V CA 0.237 62.423 62.300 -0.190 0.000 0.925 16 V CB 0.591 32.336 31.823 -0.129 0.000 0.985 16 V HN 0.871 nan 8.190 nan 0.000 0.466 17 T N 2.599 116.867 114.554 -0.478 0.000 2.864 17 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 17 T C -2.352 171.997 174.700 -0.586 0.000 1.082 17 T CA -2.037 59.620 62.100 -0.738 0.000 1.009 17 T CB 2.134 69.992 68.868 -1.683 0.000 1.234 17 T HN 0.265 nan 8.240 nan 0.000 0.526 18 P HA 0.015 nan 4.420 nan 0.000 0.219 18 P C 0.649 177.974 177.300 0.041 0.000 1.146 18 P CA 1.070 64.123 63.100 -0.077 0.000 0.808 18 P CB -0.128 31.641 31.700 0.114 0.000 0.779 19 W N -2.595 118.713 121.300 0.014 0.000 3.177 19 W HA 0.355 5.015 4.660 -0.000 0.000 0.309 19 W C -0.098 176.428 176.519 0.010 0.000 1.224 19 W CA -0.189 57.163 57.345 0.012 0.000 1.718 19 W CB -0.809 28.660 29.460 0.015 0.000 1.078 19 W HN -0.209 nan 8.180 nan 0.000 0.618 20 N N 1.840 120.323 118.700 -0.360 0.000 2.690 20 N HA 0.251 4.991 4.740 -0.000 0.000 0.255 20 N C -1.753 173.635 175.510 -0.202 0.000 1.195 20 N CA -2.083 50.834 53.050 -0.222 0.000 0.790 20 N CB 1.492 39.819 38.487 -0.267 0.000 1.216 20 N HN -0.233 nan 8.380 nan 0.000 0.528 21 P HA 0.006 nan 4.420 nan 0.000 0.224 21 P C -0.855 176.406 177.300 -0.064 0.000 1.157 21 P CA 0.905 63.954 63.100 -0.085 0.000 0.799 21 P CB 0.332 32.004 31.700 -0.048 0.000 0.809 22 E N 0.133 120.303 120.200 -0.050 0.000 2.235 22 E HA 0.506 4.856 4.350 -0.000 0.000 0.252 22 E C -2.925 173.656 176.600 -0.032 0.000 0.886 22 E CA -3.279 53.100 56.400 -0.035 0.000 0.767 22 E CB 0.034 29.722 29.700 -0.020 0.000 1.205 22 E HN -0.007 nan 8.360 nan 0.000 0.421 23 P HA 0.069 nan 4.420 nan 0.000 0.265 23 P C -0.721 176.571 177.300 -0.012 0.000 1.187 23 P CA 0.183 63.267 63.100 -0.027 0.000 0.766 23 P CB 0.720 32.404 31.700 -0.028 0.000 0.820 24 S N 0.701 116.399 115.700 -0.004 0.000 2.677 24 S HA 0.882 5.352 4.470 -0.000 0.000 0.304 24 S C -0.731 173.869 174.600 0.001 0.000 1.108 24 S CA -0.741 57.460 58.200 0.002 0.000 0.944 24 S CB 2.145 65.352 63.200 0.011 0.000 1.127 24 S HN 0.537 nan 8.310 nan 0.000 0.511 25 A N 0.952 123.771 122.820 -0.003 0.000 2.454 25 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 25 A C -3.161 174.413 177.584 -0.018 0.000 1.079 25 A CA -2.176 49.856 52.037 -0.009 0.000 0.731 25 A CB 0.458 19.452 19.000 -0.010 0.000 1.299 25 A HN 0.530 nan 8.150 nan 0.000 0.413 26 P HA 0.199 nan 4.420 nan 0.000 0.262 26 P C -0.737 176.526 177.300 -0.062 0.000 1.182 26 P CA 0.200 63.270 63.100 -0.051 0.000 0.761 26 P CB 0.526 32.185 31.700 -0.070 0.000 0.795 27 V N 6.212 126.086 119.914 -0.066 0.000 2.318 27 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 27 V C 0.335 176.366 176.094 -0.105 0.000 1.030 27 V CA -0.142 62.116 62.300 -0.070 0.000 0.844 27 V CB 0.385 32.178 31.823 -0.049 0.000 1.015 27 V HN 0.402 nan 8.190 nan 0.000 0.460 28 I N 3.970 124.471 120.570 -0.115 0.000 2.382 28 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 28 I C 0.207 176.252 176.117 -0.120 0.000 1.002 28 I CA -0.506 60.711 61.300 -0.139 0.000 1.135 28 I CB 1.580 39.478 38.000 -0.170 0.000 1.288 28 I HN 0.523 nan 8.210 nan 0.000 0.448 29 D N 8.370 128.702 120.400 -0.114 0.000 2.525 29 D HA 0.001 4.641 4.640 -0.000 0.000 0.235 29 D C -1.627 174.625 176.300 -0.078 0.000 1.137 29 D CA -0.950 52.999 54.000 -0.085 0.000 0.868 29 D CB 1.736 42.486 40.800 -0.082 0.000 1.180 29 D HN 0.245 nan 8.370 nan 0.000 0.465 30 P HA -0.133 nan 4.420 nan 0.000 0.217 30 P C 1.060 178.343 177.300 -0.030 0.000 1.148 30 P CA 1.594 64.667 63.100 -0.045 0.000 0.828 30 P CB 0.088 31.771 31.700 -0.028 0.000 0.783 31 T N -3.867 110.670 114.554 -0.028 0.000 3.088 31 T HA 0.289 4.639 4.350 -0.000 0.000 0.259 31 T C 0.979 175.678 174.700 -0.001 0.000 1.122 31 T CA 0.081 62.173 62.100 -0.014 0.000 1.095 31 T CB -0.542 68.312 68.868 -0.022 0.000 0.930 31 T HN 0.035 nan 8.240 nan 0.000 0.508 32 A N 1.199 124.005 122.820 -0.023 0.000 2.386 32 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 32 A C -0.684 176.918 177.584 0.030 0.000 1.082 32 A CA -0.539 51.487 52.037 -0.017 0.000 0.789 32 A CB -0.025 18.927 19.000 -0.079 0.000 1.025 32 A HN 0.562 nan 8.150 nan 0.000 0.490 33 Y N 1.948 122.207 120.300 -0.069 0.000 2.326 33 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 33 Y C -1.184 174.663 175.900 -0.087 0.000 0.962 33 Y CA -1.137 56.927 58.100 -0.060 0.000 1.167 33 Y CB 0.992 39.445 38.460 -0.011 0.000 1.148 33 Y HN 0.436 nan 8.280 nan 0.000 0.463 34 I N 6.460 126.600 120.570 -0.717 0.000 2.307 34 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 34 I C 0.125 175.779 176.117 -0.772 0.000 1.054 34 I CA -0.760 60.195 61.300 -0.574 0.000 1.218 34 I CB 0.542 38.316 38.000 -0.377 0.000 1.398 34 I HN 0.634 nan 8.210 nan 0.000 0.475 35 D N 9.055 129.057 120.400 -0.665 0.000 2.571 35 D HA -0.041 4.599 4.640 -0.000 0.000 0.231 35 D C -1.323 174.850 176.300 -0.211 0.000 1.133 35 D CA -0.714 53.046 54.000 -0.401 0.000 0.862 35 D CB 1.501 42.223 40.800 -0.130 0.000 1.179 35 D HN 0.289 nan 8.370 nan 0.000 0.474 36 P HA -0.155 nan 4.420 nan 0.000 0.218 36 P C 0.464 177.754 177.300 -0.016 0.000 1.146 36 P CA 1.202 64.293 63.100 -0.016 0.000 0.813 36 P CB 0.264 31.979 31.700 0.024 0.000 0.778 37 E N -0.831 119.353 120.200 -0.026 0.000 2.419 37 E HA 0.316 4.666 4.350 -0.000 0.000 0.190 37 E C 0.520 177.104 176.600 -0.027 0.000 1.040 37 E CA -0.493 55.897 56.400 -0.017 0.000 0.900 37 E CB 0.328 30.024 29.700 -0.006 0.000 1.054 37 E HN 0.201 nan 8.360 nan 0.000 0.462 38 A N 0.692 123.483 122.820 -0.048 0.000 2.247 38 A HA 0.602 4.922 4.320 -0.000 0.000 0.313 38 A C -0.203 177.354 177.584 -0.044 0.000 1.109 38 A CA -0.498 51.507 52.037 -0.054 0.000 0.890 38 A CB 1.568 20.515 19.000 -0.089 0.000 1.239 38 A HN 0.054 nan 8.150 nan 0.000 0.506 39 S N -0.598 115.077 115.700 -0.042 0.000 2.736 39 S HA 0.545 5.015 4.470 -0.000 0.000 0.285 39 S C -1.573 173.006 174.600 -0.036 0.000 1.163 39 S CA -0.448 57.733 58.200 -0.031 0.000 1.025 39 S CB 0.806 63.995 63.200 -0.020 0.000 1.030 39 S HN 0.923 nan 8.310 nan 0.000 0.486 40 V N 6.692 126.581 119.914 -0.041 0.000 2.444 40 V HA 0.629 4.749 4.120 -0.000 0.000 0.294 40 V C -0.437 175.643 176.094 -0.025 0.000 1.022 40 V CA -0.495 61.779 62.300 -0.044 0.000 0.850 40 V CB 1.241 33.019 31.823 -0.076 0.000 0.992 40 V HN 0.863 nan 8.190 nan 0.000 0.426 41 I N 3.411 123.977 120.570 -0.007 0.000 2.647 41 I HA 0.806 4.976 4.170 -0.000 0.000 0.295 41 I C 0.704 176.833 176.117 0.021 0.000 1.078 41 I CA -0.216 61.089 61.300 0.009 0.000 1.048 41 I CB 2.124 40.137 38.000 0.023 0.000 1.239 41 I HN 0.878 nan 8.210 nan 0.000 0.421 42 G N 4.298 113.109 108.800 0.019 0.000 2.642 42 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 42 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 42 G C -0.175 174.738 174.900 0.021 0.000 1.338 42 G CA -0.382 44.735 45.100 0.028 0.000 0.883 42 G HN 0.806 nan 8.290 nan 0.000 0.570 43 E N -0.140 120.081 120.200 0.034 0.000 1.833 43 E HA 0.378 4.728 4.350 -0.000 0.000 0.258 43 E C 0.115 176.737 176.600 0.037 0.000 1.257 43 E CA -0.156 56.265 56.400 0.036 0.000 1.003 43 E CB -0.228 29.503 29.700 0.051 0.000 1.068 43 E HN 0.514 nan 8.360 nan 0.000 0.422 44 V N 2.849 122.768 119.914 0.010 0.000 2.914 44 V HA 0.414 4.534 4.120 -0.000 0.000 0.314 44 V C -0.145 175.919 176.094 -0.050 0.000 1.084 44 V CA -0.763 61.529 62.300 -0.013 0.000 0.963 44 V CB 2.607 34.407 31.823 -0.039 0.000 1.025 44 V HN 0.429 nan 8.190 nan 0.000 0.432 45 T N 4.568 119.055 114.554 -0.111 0.000 2.965 45 T HA 0.586 4.936 4.350 -0.000 0.000 0.306 45 T C -0.647 173.815 174.700 -0.398 0.000 0.991 45 T CA -0.103 61.869 62.100 -0.214 0.000 1.001 45 T CB 0.652 69.410 68.868 -0.183 0.000 0.984 45 T HN 0.361 nan 8.240 nan 0.000 0.446 46 I N 2.378 122.764 120.570 -0.306 0.000 2.412 46 I HA 0.604 4.774 4.170 -0.000 0.000 0.296 46 I C 1.034 176.976 176.117 -0.292 0.000 0.987 46 I CA -0.654 60.460 61.300 -0.310 0.000 1.180 46 I CB 1.828 39.704 38.000 -0.208 0.000 1.340 46 I HN 0.686 nan 8.210 nan 0.000 0.455 47 G N 3.370 111.990 108.800 -0.301 0.000 2.583 47 G HA2 0.617 4.577 3.960 -0.000 0.000 0.280 47 G HA3 0.617 4.577 3.960 -0.000 0.000 0.280 47 G C -0.395 174.433 174.900 -0.120 0.000 1.376 47 G CA -0.602 44.374 45.100 -0.206 0.000 1.043 47 G HN 0.743 nan 8.290 nan 0.000 0.538 48 A N -0.212 122.563 122.820 -0.076 0.000 2.520 48 A HA 0.342 4.662 4.320 -0.000 0.000 0.245 48 A C 1.015 178.574 177.584 -0.041 0.000 1.072 48 A CA 0.508 52.516 52.037 -0.049 0.000 0.761 48 A CB -0.356 18.627 19.000 -0.029 0.000 1.004 48 A HN 1.007 nan 8.150 nan 0.000 0.499 49 N N -0.292 118.387 118.700 -0.034 0.000 2.753 49 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 49 N C -0.140 175.361 175.510 -0.015 0.000 1.097 49 N CA 0.939 53.974 53.050 -0.025 0.000 0.786 49 N CB -1.670 36.797 38.487 -0.034 0.000 1.137 49 N HN 0.456 nan 8.380 nan 0.000 0.566 50 V N 1.622 121.519 119.914 -0.029 0.000 2.740 50 V HA 0.106 4.226 4.120 -0.000 0.000 0.303 50 V C 0.955 177.056 176.094 0.012 0.000 1.054 50 V CA 0.471 62.753 62.300 -0.030 0.000 1.106 50 V CB 1.470 33.248 31.823 -0.076 0.000 0.957 50 V HN 0.185 nan 8.190 nan 0.000 0.486 51 M N 5.789 125.405 119.600 0.027 0.000 2.027 51 M HA 0.371 4.851 4.480 -0.000 0.000 0.329 51 M C -0.989 175.335 176.300 0.039 0.000 0.971 51 M CA -0.418 54.931 55.300 0.082 0.000 0.933 51 M CB 1.088 33.741 32.600 0.088 0.000 1.392 51 M HN 0.406 nan 8.290 nan 0.000 0.394 52 V N 4.159 124.080 119.914 0.012 0.000 2.353 52 V HA 0.277 4.397 4.120 -0.000 0.000 0.264 52 V C 0.702 176.777 176.094 -0.031 0.000 1.049 52 V CA -0.161 62.114 62.300 -0.041 0.000 0.896 52 V CB 0.844 32.609 31.823 -0.097 0.000 1.025 52 V HN 0.842 nan 8.190 nan 0.000 0.475 53 S N 6.962 122.651 115.700 -0.017 0.000 2.634 53 S HA 0.358 4.828 4.470 -0.000 0.000 0.261 53 S C -2.254 172.332 174.600 -0.024 0.000 1.271 53 S CA -0.779 57.414 58.200 -0.013 0.000 0.985 53 S CB 0.604 63.809 63.200 0.008 0.000 0.968 53 S HN 0.543 nan 8.310 nan 0.000 0.568 54 P HA 0.054 nan 4.420 nan 0.000 0.267 54 P C 0.372 177.673 177.300 0.002 0.000 1.201 54 P CA 0.423 63.517 63.100 -0.009 0.000 0.775 54 P CB 0.165 31.869 31.700 0.006 0.000 0.854 55 M N -2.528 117.069 119.600 -0.004 0.000 2.871 55 M HA -0.253 4.227 4.480 -0.000 0.000 0.174 55 M C 0.397 176.695 176.300 -0.003 0.000 0.655 55 M CA 1.055 56.355 55.300 0.000 0.000 0.654 55 M CB -3.138 29.469 32.600 0.012 0.000 2.369 55 M HN 0.416 nan 8.290 nan 0.000 0.306 56 A N 0.682 123.495 122.820 -0.012 0.000 2.406 56 A HA 0.555 4.875 4.320 -0.000 0.000 0.243 56 A C 0.719 178.291 177.584 -0.021 0.000 1.082 56 A CA 0.663 52.690 52.037 -0.017 0.000 0.786 56 A CB 0.596 19.578 19.000 -0.030 0.000 1.029 56 A HN 0.553 nan 8.150 nan 0.000 0.495 57 S N 0.961 116.651 115.700 -0.017 0.000 2.775 57 S HA 0.534 5.004 4.470 -0.000 0.000 0.277 57 S C -1.012 173.581 174.600 -0.011 0.000 1.156 57 S CA -0.504 57.686 58.200 -0.017 0.000 1.081 57 S CB -0.057 63.132 63.200 -0.018 0.000 1.054 57 S HN 0.508 nan 8.310 nan 0.000 0.482 58 I N 5.016 125.577 120.570 -0.014 0.000 2.354 58 I HA 0.500 4.670 4.170 -0.000 0.000 0.286 58 I C 0.205 176.332 176.117 0.016 0.000 1.007 58 I CA -0.480 60.816 61.300 -0.006 0.000 1.167 58 I CB 1.381 39.363 38.000 -0.031 0.000 1.320 58 I HN 0.463 nan 8.210 nan 0.000 0.458 59 R N 4.379 124.915 120.500 0.061 0.000 2.472 59 R HA 0.274 4.614 4.340 -0.000 0.000 0.294 59 R C -0.746 175.663 176.300 0.183 0.000 1.243 59 R CA -0.145 56.020 56.100 0.108 0.000 1.023 59 R CB 1.377 31.728 30.300 0.085 0.000 1.157 59 R HN 0.560 nan 8.270 nan 0.000 0.530 60 S N 2.999 118.761 115.700 0.104 0.000 3.489 60 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 60 S C 0.135 174.806 174.600 0.118 0.000 1.360 60 S CA -0.526 57.725 58.200 0.085 0.000 0.934 60 S CB 0.144 63.378 63.200 0.057 0.000 1.410 60 S HN 0.747 nan 8.310 nan 0.000 0.483 61 D N 1.371 121.881 120.400 0.183 0.000 2.489 61 D HA 0.075 4.715 4.640 -0.000 0.000 0.231 61 D C 1.105 177.653 176.300 0.414 0.000 1.114 61 D CA -0.076 54.070 54.000 0.243 0.000 0.842 61 D CB -0.094 40.841 40.800 0.225 0.000 1.133 61 D HN 0.565 nan 8.370 nan 0.000 0.506 62 E N 0.729 121.096 120.200 0.279 0.000 2.101 62 E HA 0.226 4.576 4.350 -0.000 0.000 0.194 62 E C 0.605 177.199 176.600 -0.011 0.000 0.950 62 E CA 0.252 56.747 56.400 0.158 0.000 0.917 62 E CB 0.271 29.936 29.700 -0.058 0.000 0.963 62 E HN 0.138 nan 8.360 nan 0.000 0.476 63 G N 1.231 109.951 108.800 -0.134 0.000 2.335 63 G HA2 0.564 4.524 3.960 -0.000 0.000 0.316 63 G HA3 0.564 4.524 3.960 -0.000 0.000 0.316 63 G C -0.795 174.089 174.900 -0.026 0.000 1.129 63 G CA -0.456 44.591 45.100 -0.089 0.000 0.899 63 G HN 0.090 nan 8.290 nan 0.000 0.448 64 M N 3.405 123.026 119.600 0.036 0.000 2.572 64 M HA 0.491 4.971 4.480 -0.000 0.000 0.299 64 M C -2.396 173.946 176.300 0.070 0.000 1.205 64 M CA -1.710 53.627 55.300 0.062 0.000 0.876 64 M CB 3.503 36.154 32.600 0.084 0.000 1.728 64 M HN 0.329 nan 8.290 nan 0.000 0.458 65 P HA 0.618 nan 4.420 nan 0.000 0.288 65 P C -1.380 176.027 177.300 0.179 0.000 1.297 65 P CA -0.556 62.624 63.100 0.133 0.000 0.864 65 P CB 1.595 33.391 31.700 0.161 0.000 1.237 66 I N 0.361 121.019 120.570 0.147 0.000 2.474 66 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 66 I C -0.551 175.664 176.117 0.163 0.000 1.005 66 I CA -0.775 60.600 61.300 0.125 0.000 1.113 66 I CB 1.450 39.476 38.000 0.043 0.000 1.289 66 I HN 0.249 nan 8.210 nan 0.000 0.436 67 F N 6.950 126.868 119.950 -0.054 0.000 2.529 67 F HA 0.636 5.163 4.527 -0.000 0.000 0.320 67 F C -1.188 174.437 175.800 -0.292 0.000 1.118 67 F CA -0.692 57.215 58.000 -0.154 0.000 0.915 67 F CB 1.550 40.415 39.000 -0.226 0.000 1.161 67 F HN 0.025 nan 8.300 nan 0.000 0.445 68 V N 6.411 126.017 119.914 -0.515 0.000 2.349 68 V HA 0.543 4.663 4.120 -0.000 0.000 0.284 68 V C 0.658 176.449 176.094 -0.506 0.000 1.014 68 V CA -0.602 61.499 62.300 -0.332 0.000 0.826 68 V CB 0.842 32.521 31.823 -0.241 0.000 1.009 68 V HN 1.023 nan 8.190 nan 0.000 0.431 69 G N 2.985 111.682 108.800 -0.172 0.000 2.712 69 G HA2 0.224 4.184 3.960 -0.000 0.000 0.258 69 G HA3 0.224 4.184 3.960 -0.000 0.000 0.258 69 G C -0.342 174.517 174.900 -0.069 0.000 1.241 69 G CA -0.380 44.724 45.100 0.006 0.000 0.923 69 G HN 0.661 nan 8.290 nan 0.000 0.548 70 D N -0.328 120.071 120.400 -0.002 0.000 2.414 70 D HA 0.235 4.875 4.640 -0.000 0.000 0.242 70 D C 1.115 177.418 176.300 0.005 0.000 1.129 70 D CA 0.301 54.295 54.000 -0.010 0.000 0.885 70 D CB 0.543 41.355 40.800 0.021 0.000 1.198 70 D HN 0.510 nan 8.370 nan 0.000 0.437 71 R N -0.501 119.996 120.500 -0.005 0.000 4.016 71 R HA -0.177 4.163 4.340 -0.000 0.000 0.385 71 R C 0.124 176.435 176.300 0.019 0.000 1.158 71 R CA 0.614 56.721 56.100 0.012 0.000 1.117 71 R CB -2.113 28.206 30.300 0.032 0.000 1.635 71 R HN 0.334 nan 8.270 nan 0.000 0.560 72 S N 0.980 116.680 115.700 -0.000 0.000 2.661 72 S HA 0.399 4.869 4.470 -0.000 0.000 0.265 72 S C 0.297 174.893 174.600 -0.007 0.000 1.225 72 S CA -0.348 57.852 58.200 0.001 0.000 0.986 72 S CB 0.968 64.155 63.200 -0.022 0.000 1.008 72 S HN 0.485 nan 8.310 nan 0.000 0.565 73 N N -2.006 116.687 118.700 -0.011 0.000 2.367 73 N HA 0.472 5.212 4.740 -0.000 0.000 0.278 73 N C -1.982 173.502 175.510 -0.044 0.000 1.117 73 N CA -0.858 52.181 53.050 -0.018 0.000 0.867 73 N CB 1.172 39.663 38.487 0.006 0.000 1.649 73 N HN 0.220 nan 8.380 nan 0.000 0.479 74 V N 1.519 121.403 119.914 -0.050 0.000 2.304 74 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 74 V C 0.087 176.143 176.094 -0.063 0.000 1.018 74 V CA -0.563 61.701 62.300 -0.061 0.000 0.814 74 V CB 0.439 32.228 31.823 -0.057 0.000 1.021 74 V HN 0.691 nan 8.190 nan 0.000 0.440 75 Q N 1.636 121.376 119.800 -0.099 0.000 2.272 75 Q HA 0.286 4.626 4.340 -0.000 0.000 0.192 75 Q C -0.517 175.458 176.000 -0.042 0.000 1.059 75 Q CA -0.886 54.842 55.803 -0.126 0.000 1.084 75 Q CB 0.728 29.251 28.738 -0.358 0.000 1.139 75 Q HN 0.701 nan 8.270 nan 0.000 0.593 76 D N -0.143 120.280 120.400 0.038 0.000 2.525 76 D HA 0.178 4.818 4.640 -0.000 0.000 0.235 76 D C 1.005 177.354 176.300 0.080 0.000 1.137 76 D CA 1.430 55.488 54.000 0.097 0.000 0.868 76 D CB 0.035 40.950 40.800 0.190 0.000 1.180 76 D HN 0.799 nan 8.370 nan 0.000 0.465 77 G N 0.689 109.517 108.800 0.047 0.000 2.302 77 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 77 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 77 G C 0.530 175.446 174.900 0.027 0.000 0.995 77 G CA 0.334 45.457 45.100 0.038 0.000 0.622 77 G HN 0.587 nan 8.290 nan 0.000 0.538 78 V N 0.631 120.555 119.914 0.016 0.000 2.901 78 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 78 V C 0.890 176.990 176.094 0.010 0.000 1.084 78 V CA 0.483 62.787 62.300 0.007 0.000 1.184 78 V CB 1.571 33.381 31.823 -0.021 0.000 0.941 78 V HN 0.432 nan 8.190 nan 0.000 0.493 79 V N 5.697 125.626 119.914 0.026 0.000 2.709 79 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 79 V C -0.404 175.712 176.094 0.037 0.000 1.062 79 V CA -0.568 61.750 62.300 0.030 0.000 0.901 79 V CB 1.930 33.782 31.823 0.048 0.000 1.003 79 V HN 0.616 nan 8.190 nan 0.000 0.425 80 L N 4.574 125.814 121.223 0.027 0.000 2.386 80 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 80 L C -0.683 176.217 176.870 0.049 0.000 0.993 80 L CA -0.503 54.345 54.840 0.013 0.000 0.819 80 L CB 2.056 44.111 42.059 -0.007 0.000 1.294 80 L HN 0.757 nan 8.230 nan 0.000 0.414 81 H N 1.321 120.249 119.070 -0.236 0.000 2.950 81 H HA 0.728 5.284 4.556 -0.000 0.000 0.307 81 H C -1.918 172.980 175.328 -0.716 0.000 1.403 81 H CA -0.386 55.447 56.048 -0.359 0.000 1.145 81 H CB 2.572 32.168 29.762 -0.276 0.000 1.844 81 H HN 0.770 nan 8.280 nan 0.000 0.515 82 A N 1.971 124.157 122.820 -1.057 0.000 2.593 82 A HA 0.562 4.882 4.320 -0.000 0.000 0.290 82 A C -1.557 175.818 177.584 -0.348 0.000 1.126 82 A CA -0.707 50.966 52.037 -0.606 0.000 0.695 82 A CB 1.554 20.395 19.000 -0.265 0.000 1.290 82 A HN 0.419 nan 8.150 nan 0.000 0.414 83 L N 0.892 122.117 121.223 0.003 0.000 2.375 83 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 83 L C 0.916 177.729 176.870 -0.095 0.000 1.107 83 L CA -0.390 54.466 54.840 0.026 0.000 0.806 83 L CB 0.965 43.108 42.059 0.140 0.000 1.146 83 L HN 0.879 nan 8.230 nan 0.000 0.447 84 E N 0.736 120.823 120.200 -0.188 0.000 3.072 84 E HA -0.163 4.187 4.350 -0.000 0.000 0.241 84 E C 0.587 177.098 176.600 -0.149 0.000 0.962 84 E CA 0.382 56.609 56.400 -0.289 0.000 0.955 84 E CB 0.483 29.915 29.700 -0.446 0.000 0.899 84 E HN 0.720 nan 8.360 nan 0.000 0.547 85 T N 2.291 116.789 114.554 -0.093 0.000 3.081 85 T HA 0.150 4.500 4.350 -0.000 0.000 0.255 85 T C 0.775 175.468 174.700 -0.010 0.000 1.113 85 T CA -0.107 61.974 62.100 -0.031 0.000 1.082 85 T CB 0.383 69.251 68.868 -0.000 0.000 0.939 85 T HN 0.217 nan 8.240 nan 0.000 0.506 86 I N 3.025 123.595 120.570 -0.001 0.000 2.730 86 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 86 I C -0.714 175.433 176.117 0.050 0.000 1.089 86 I CA -1.286 60.042 61.300 0.047 0.000 1.041 86 I CB 2.084 40.151 38.000 0.111 0.000 1.235 86 I HN 0.229 nan 8.210 nan 0.000 0.423 87 N N 3.574 122.307 118.700 0.056 0.000 2.538 87 N HA 0.167 4.907 4.740 -0.000 0.000 0.292 87 N C 0.409 176.000 175.510 0.136 0.000 1.262 87 N CA -0.592 52.497 53.050 0.066 0.000 0.976 87 N CB 0.239 38.747 38.487 0.034 0.000 1.161 87 N HN 0.598 nan 8.380 nan 0.000 0.598 88 E N -1.811 118.475 120.200 0.144 0.000 2.516 88 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 88 E C -0.057 176.597 176.600 0.089 0.000 1.069 88 E CA 0.826 57.314 56.400 0.148 0.000 0.876 88 E CB -0.201 29.589 29.700 0.149 0.000 0.843 88 E HN 0.605 nan 8.360 nan 0.000 0.530 89 E N -0.117 120.125 120.200 0.070 0.000 2.498 89 E HA 0.171 4.521 4.350 -0.000 0.000 0.203 89 E C 0.819 177.444 176.600 0.043 0.000 1.013 89 E CA 0.511 56.939 56.400 0.047 0.000 0.927 89 E CB 1.088 30.809 29.700 0.035 0.000 1.012 89 E HN 0.393 nan 8.360 nan 0.000 0.482 90 G N 1.095 109.929 108.800 0.057 0.000 2.136 90 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 90 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 90 G C -0.285 174.636 174.900 0.036 0.000 0.989 90 G CA -0.099 45.030 45.100 0.048 0.000 0.682 90 G HN 0.156 nan 8.290 nan 0.000 0.522 91 E N 0.815 121.036 120.200 0.034 0.000 2.200 91 E HA 0.351 4.701 4.350 -0.000 0.000 0.283 91 E C -2.545 174.066 176.600 0.018 0.000 1.015 91 E CA -1.921 54.491 56.400 0.021 0.000 0.819 91 E CB 1.516 31.227 29.700 0.017 0.000 1.081 91 E HN 0.147 nan 8.360 nan 0.000 0.397 92 P HA 0.106 nan 4.420 nan 0.000 0.271 92 P C -0.159 177.140 177.300 -0.002 0.000 1.216 92 P CA 0.172 63.275 63.100 0.005 0.000 0.771 92 P CB 0.420 32.119 31.700 -0.002 0.000 0.864 93 I N 3.678 124.244 120.570 -0.007 0.000 2.257 93 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 93 I C 1.504 177.613 176.117 -0.013 0.000 1.137 93 I CA -0.189 61.103 61.300 -0.014 0.000 1.255 93 I CB 0.106 38.090 38.000 -0.027 0.000 1.485 93 I HN 0.394 nan 8.210 nan 0.000 0.534 94 E N 2.605 122.798 120.200 -0.012 0.000 2.136 94 E HA -0.274 4.076 4.350 -0.000 0.000 0.208 94 E C 1.163 177.754 176.600 -0.015 0.000 1.035 94 E CA 1.692 58.084 56.400 -0.013 0.000 0.838 94 E CB 0.050 29.741 29.700 -0.014 0.000 0.748 94 E HN 0.604 nan 8.360 nan 0.000 0.459 95 D N 0.602 120.992 120.400 -0.017 0.000 2.203 95 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 95 D C 1.155 177.444 176.300 -0.017 0.000 0.997 95 D CA 0.878 54.865 54.000 -0.022 0.000 0.863 95 D CB -0.281 40.505 40.800 -0.024 0.000 0.928 95 D HN 0.160 nan 8.370 nan 0.000 0.458 96 N N -0.091 118.605 118.700 -0.007 0.000 2.268 96 N HA 0.135 4.875 4.740 -0.000 0.000 0.204 96 N C 0.099 175.619 175.510 0.017 0.000 1.124 96 N CA 0.024 53.079 53.050 0.009 0.000 0.838 96 N CB 1.134 39.627 38.487 0.009 0.000 0.994 96 N HN 0.263 nan 8.380 nan 0.000 0.489 97 I N 0.439 121.015 120.570 0.010 0.000 2.441 97 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 97 I C -0.374 175.757 176.117 0.023 0.000 0.994 97 I CA -0.871 60.442 61.300 0.021 0.000 1.144 97 I CB 2.517 40.520 38.000 0.005 0.000 1.314 97 I HN -0.301 nan 8.210 nan 0.000 0.445 98 V N 6.128 126.074 119.914 0.054 0.000 2.667 98 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 98 V C -0.565 175.571 176.094 0.071 0.000 1.048 98 V CA -0.298 62.029 62.300 0.044 0.000 0.928 98 V CB 2.125 33.975 31.823 0.046 0.000 1.004 98 V HN 0.816 nan 8.190 nan 0.000 0.444 99 E N 3.900 124.109 120.200 0.017 0.000 2.176 99 E HA 0.629 4.979 4.350 -0.000 0.000 0.267 99 E C -1.891 174.682 176.600 -0.045 0.000 0.893 99 E CA -0.507 55.899 56.400 0.011 0.000 0.761 99 E CB 1.982 31.668 29.700 -0.024 0.000 1.133 99 E HN 0.488 nan 8.360 nan 0.000 0.409 100 V N 4.992 124.897 119.914 -0.015 0.000 2.409 100 V HA 0.186 4.306 4.120 -0.000 0.000 0.290 100 V C -0.744 175.299 176.094 -0.084 0.000 1.017 100 V CA -0.790 61.386 62.300 -0.208 0.000 0.841 100 V CB 1.516 32.881 31.823 -0.762 0.000 1.003 100 V HN 0.906 nan 8.190 nan 0.000 0.426 101 D N 4.204 124.548 120.400 -0.094 0.000 2.699 101 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 101 D C 1.335 177.618 176.300 -0.028 0.000 1.136 101 D CA 1.631 55.600 54.000 -0.050 0.000 0.668 101 D CB -1.133 39.644 40.800 -0.037 0.000 1.060 101 D HN 1.429 nan 8.370 nan 0.000 0.429 102 G N -0.905 107.873 108.800 -0.037 0.000 2.184 102 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 102 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 102 G C 0.267 175.128 174.900 -0.065 0.000 0.975 102 G CA 1.034 46.109 45.100 -0.041 0.000 0.642 102 G HN 0.519 nan 8.290 nan 0.000 0.536 103 K N 0.906 121.260 120.400 -0.077 0.000 2.164 103 K HA 0.643 4.963 4.320 -0.000 0.000 0.258 103 K C 0.025 176.437 176.600 -0.314 0.000 0.951 103 K CA -0.608 55.541 56.287 -0.231 0.000 0.844 103 K CB 1.783 34.085 32.500 -0.331 0.000 1.099 103 K HN 0.365 nan 8.250 nan 0.000 0.435 104 E N 1.650 121.621 120.200 -0.382 0.000 2.277 104 E HA 0.345 4.695 4.350 -0.000 0.000 0.274 104 E C -0.947 175.397 176.600 -0.426 0.000 1.022 104 E CA -0.602 55.652 56.400 -0.244 0.000 0.853 104 E CB 0.888 30.508 29.700 -0.133 0.000 1.086 104 E HN 0.369 nan 8.360 nan 0.000 0.397 105 Y N -1.055 119.258 120.300 0.021 0.000 2.597 105 Y HA 0.392 4.942 4.550 -0.000 0.000 0.340 105 Y C 0.458 176.384 175.900 0.044 0.000 1.097 105 Y CA -0.861 57.276 58.100 0.062 0.000 1.037 105 Y CB 1.582 40.118 38.460 0.127 0.000 1.305 105 Y HN 0.589 nan 8.280 nan 0.000 0.463 106 A N 0.392 123.344 122.820 0.220 0.000 1.956 106 A HA 0.465 4.785 4.320 -0.000 0.000 0.212 106 A C -0.161 177.486 177.584 0.104 0.000 1.188 106 A CA 0.673 52.774 52.037 0.107 0.000 0.675 106 A CB 0.302 19.326 19.000 0.039 0.000 0.845 106 A HN 0.355 nan 8.150 nan 0.000 0.455 107 V N -0.635 119.361 119.914 0.138 0.000 2.733 107 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 107 V C -1.716 174.446 176.094 0.114 0.000 1.084 107 V CA -0.537 61.819 62.300 0.093 0.000 0.905 107 V CB 1.723 33.562 31.823 0.027 0.000 1.010 107 V HN 0.361 nan 8.190 nan 0.000 0.424 108 Y N 5.980 126.222 120.300 -0.097 0.000 2.326 108 Y HA 0.764 5.314 4.550 -0.000 0.000 0.329 108 Y C -1.128 174.695 175.900 -0.129 0.000 0.973 108 Y CA -0.974 56.972 58.100 -0.255 0.000 1.162 108 Y CB 1.485 39.599 38.460 -0.576 0.000 1.147 108 Y HN 0.535 nan 8.280 nan 0.000 0.456 109 I N 6.229 126.610 120.570 -0.315 0.000 2.355 109 I HA 0.499 4.669 4.170 -0.000 0.000 0.288 109 I C 0.859 176.796 176.117 -0.300 0.000 0.999 109 I CA -0.261 60.945 61.300 -0.157 0.000 1.163 109 I CB 1.313 39.260 38.000 -0.087 0.000 1.316 109 I HN 0.809 nan 8.210 nan 0.000 0.454 110 G N 5.645 114.402 108.800 -0.071 0.000 2.468 110 G HA2 0.129 4.089 3.960 -0.000 0.000 0.264 110 G HA3 0.129 4.089 3.960 -0.000 0.000 0.264 110 G C 0.107 175.034 174.900 0.045 0.000 1.460 110 G CA -0.556 44.566 45.100 0.038 0.000 1.060 110 G HN 0.595 nan 8.290 nan 0.000 0.543 111 N N 0.919 119.673 118.700 0.091 0.000 2.508 111 N HA 0.125 4.865 4.740 -0.000 0.000 0.285 111 N C -0.159 175.393 175.510 0.069 0.000 1.144 111 N CA -0.317 52.778 53.050 0.075 0.000 0.978 111 N CB 0.812 39.352 38.487 0.087 0.000 1.180 111 N HN 0.597 nan 8.380 nan 0.000 0.484 112 N N -1.014 117.722 118.700 0.061 0.000 2.735 112 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 112 N C -1.061 174.500 175.510 0.084 0.000 1.083 112 N CA 0.324 53.419 53.050 0.075 0.000 0.703 112 N CB -1.084 37.454 38.487 0.084 0.000 1.005 112 N HN 0.215 nan 8.380 nan 0.000 0.550 113 V N 0.702 120.654 119.914 0.063 0.000 2.483 113 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 113 V C 0.527 176.649 176.094 0.046 0.000 1.035 113 V CA -0.398 61.938 62.300 0.060 0.000 0.896 113 V CB 2.104 33.946 31.823 0.033 0.000 0.986 113 V HN 0.135 nan 8.190 nan 0.000 0.447 114 S N 5.339 121.073 115.700 0.057 0.000 2.456 114 S HA 0.586 5.056 4.470 -0.000 0.000 0.316 114 S C -0.367 174.148 174.600 -0.142 0.000 1.089 114 S CA -0.469 57.738 58.200 0.012 0.000 1.101 114 S CB 0.703 64.007 63.200 0.173 0.000 0.995 114 S HN 0.527 nan 8.310 nan 0.000 0.468 115 L N 3.436 124.577 121.223 -0.135 0.000 2.417 115 L HA 0.445 4.785 4.340 -0.000 0.000 0.258 115 L C 0.760 177.511 176.870 -0.198 0.000 1.088 115 L CA -0.614 54.128 54.840 -0.164 0.000 0.975 115 L CB 0.196 42.196 42.059 -0.099 0.000 1.341 115 L HN 0.678 nan 8.230 nan 0.000 0.431 116 A N 1.923 124.563 122.820 -0.301 0.000 2.475 116 A HA 0.106 4.426 4.320 -0.000 0.000 0.239 116 A C 0.437 177.927 177.584 -0.157 0.000 1.087 116 A CA -0.287 51.586 52.037 -0.274 0.000 0.779 116 A CB -0.010 18.829 19.000 -0.269 0.000 1.036 116 A HN 0.634 nan 8.150 nan 0.000 0.506 117 H N 0.550 119.618 119.070 -0.003 0.000 3.209 117 H HA -0.081 4.475 4.556 -0.000 0.000 0.297 117 H C 0.637 175.969 175.328 0.006 0.000 0.936 117 H CA 1.587 57.642 56.048 0.013 0.000 1.392 117 H CB -0.062 29.721 29.762 0.035 0.000 1.349 117 H HN 0.823 nan 8.280 nan 0.000 0.568 118 Q N -0.338 119.532 119.800 0.117 0.000 2.324 118 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 118 Q C 0.535 176.570 176.000 0.058 0.000 0.645 118 Q CA 1.121 56.971 55.803 0.077 0.000 1.377 118 Q CB -1.055 27.732 28.738 0.081 0.000 1.486 118 Q HN 0.828 nan 8.270 nan 0.000 0.796 119 S N 0.034 115.753 115.700 0.032 0.000 2.612 119 S HA 0.305 4.775 4.470 -0.000 0.000 0.253 119 S C 0.039 174.678 174.600 0.066 0.000 1.346 119 S CA -0.005 58.215 58.200 0.033 0.000 0.976 119 S CB 1.645 64.820 63.200 -0.040 0.000 0.949 119 S HN 0.353 nan 8.310 nan 0.000 0.584 120 Q N -0.808 119.056 119.800 0.106 0.000 2.353 120 Q HA 0.592 4.931 4.340 -0.000 0.000 0.275 120 Q C -2.423 173.612 176.000 0.058 0.000 1.029 120 Q CA -0.790 55.094 55.803 0.134 0.000 0.848 120 Q CB 2.011 30.918 28.738 0.281 0.000 1.390 120 Q HN 0.646 nan 8.270 nan 0.000 0.401 121 V N 3.361 123.288 119.914 0.021 0.000 2.623 121 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 121 V C -1.068 175.032 176.094 0.010 0.000 1.054 121 V CA -0.692 61.581 62.300 -0.044 0.000 0.882 121 V CB 1.754 33.554 31.823 -0.037 0.000 1.002 121 V HN 0.754 nan 8.190 nan 0.000 0.424 122 H N 2.656 121.676 119.070 -0.084 0.000 2.529 122 H HA 0.591 5.147 4.556 -0.000 0.000 0.348 122 H C 0.202 175.601 175.328 0.119 0.000 1.079 122 H CA 0.038 56.084 56.048 -0.005 0.000 1.198 122 H CB 2.165 31.843 29.762 -0.141 0.000 1.521 122 H HN 0.824 nan 8.280 nan 0.000 0.514 123 G N 4.161 112.977 108.800 0.028 0.000 2.544 123 G HA2 0.224 4.184 3.960 -0.000 0.000 0.242 123 G HA3 0.224 4.184 3.960 -0.000 0.000 0.242 123 G C -2.646 172.475 174.900 0.367 0.000 1.247 123 G CA -1.029 44.156 45.100 0.141 0.000 0.840 123 G HN 0.395 nan 8.290 nan 0.000 0.578 124 P HA 0.457 nan 4.420 nan 0.000 0.275 124 P C -0.283 177.067 177.300 0.084 0.000 1.227 124 P CA 0.141 63.301 63.100 0.099 0.000 0.781 124 P CB 1.495 33.218 31.700 0.038 0.000 0.906 125 A N 1.842 124.700 122.820 0.063 0.000 2.597 125 A HA 0.801 5.121 4.320 -0.000 0.000 0.292 125 A C -1.848 175.761 177.584 0.042 0.000 1.057 125 A CA -0.376 51.684 52.037 0.038 0.000 0.674 125 A CB 1.160 20.185 19.000 0.041 0.000 1.278 125 A HN 0.518 nan 8.150 nan 0.000 0.416 126 A N 0.113 122.948 122.820 0.025 0.000 2.517 126 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 126 A C -1.551 176.060 177.584 0.046 0.000 1.050 126 A CA -0.427 51.637 52.037 0.045 0.000 0.694 126 A CB 1.590 20.562 19.000 -0.047 0.000 1.277 126 A HN 1.781 nan 8.150 nan 0.000 0.400 127 V N 2.142 122.121 119.914 0.108 0.000 2.488 127 V HA 0.607 4.727 4.120 -0.000 0.000 0.293 127 V C 0.933 177.097 176.094 0.116 0.000 1.027 127 V CA -0.117 62.227 62.300 0.073 0.000 0.862 127 V CB 1.373 33.223 31.823 0.045 0.000 1.008 127 V HN 1.370 nan 8.190 nan 0.000 0.428 128 G N 2.710 111.556 108.800 0.076 0.000 2.684 128 G HA2 0.267 4.227 3.960 -0.000 0.000 0.255 128 G HA3 0.267 4.227 3.960 -0.000 0.000 0.255 128 G C -0.259 174.699 174.900 0.096 0.000 1.219 128 G CA -0.389 44.761 45.100 0.084 0.000 0.901 128 G HN 0.661 nan 8.290 nan 0.000 0.548 129 D N 0.121 120.579 120.400 0.097 0.000 2.419 129 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 129 D C 0.574 176.925 176.300 0.086 0.000 1.165 129 D CA 0.442 54.497 54.000 0.092 0.000 0.882 129 D CB 0.413 41.265 40.800 0.085 0.000 1.201 129 D HN 0.493 nan 8.370 nan 0.000 0.443 130 D N -0.231 120.224 120.400 0.092 0.000 2.751 130 D HA -0.157 4.483 4.640 -0.000 0.000 0.233 130 D C -0.442 175.930 176.300 0.120 0.000 1.149 130 D CA 0.925 54.986 54.000 0.103 0.000 0.682 130 D CB -1.147 39.708 40.800 0.090 0.000 1.068 130 D HN 0.246 nan 8.370 nan 0.000 0.429 131 T N 0.355 114.983 114.554 0.123 0.000 2.895 131 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 131 T C -0.337 174.481 174.700 0.196 0.000 1.014 131 T CA -0.535 61.650 62.100 0.143 0.000 1.037 131 T CB 1.497 70.424 68.868 0.097 0.000 1.006 131 T HN 0.109 nan 8.240 nan 0.000 0.468 132 F N 4.337 124.315 119.950 0.047 0.000 2.382 132 F HA 0.493 5.020 4.527 -0.000 0.000 0.361 132 F C -0.748 175.062 175.800 0.017 0.000 1.109 132 F CA -1.300 56.721 58.000 0.036 0.000 1.031 132 F CB 0.413 39.441 39.000 0.046 0.000 1.234 132 F HN 0.291 nan 8.300 nan 0.000 0.445 133 I N 6.371 126.692 120.570 -0.415 0.000 2.260 133 I HA 0.188 4.358 4.170 -0.000 0.000 0.297 133 I C 1.224 176.926 176.117 -0.691 0.000 1.143 133 I CA -0.108 60.967 61.300 -0.375 0.000 1.271 133 I CB -0.251 37.620 38.000 -0.214 0.000 1.461 133 I HN 0.692 nan 8.210 nan 0.000 0.530 134 G N 6.165 114.562 108.800 -0.673 0.000 2.690 134 G HA2 0.178 4.138 3.960 -0.000 0.000 0.239 134 G HA3 0.178 4.138 3.960 -0.000 0.000 0.239 134 G C 0.372 175.148 174.900 -0.207 0.000 1.233 134 G CA -0.661 44.118 45.100 -0.535 0.000 0.847 134 G HN 0.503 nan 8.290 nan 0.000 0.588 135 M N 0.585 120.166 119.600 -0.032 0.000 2.255 135 M HA 0.045 4.525 4.480 -0.000 0.000 0.356 135 M C 1.222 177.552 176.300 0.051 0.000 1.338 135 M CA 1.192 56.530 55.300 0.063 0.000 0.962 135 M CB -0.009 32.688 32.600 0.162 0.000 1.877 135 M HN 0.788 nan 8.290 nan 0.000 0.463 136 Q N -1.197 118.636 119.800 0.054 0.000 2.362 136 Q HA -0.260 4.080 4.340 -0.000 0.000 0.220 136 Q C 0.217 176.260 176.000 0.073 0.000 0.713 136 Q CA 0.657 56.497 55.803 0.060 0.000 1.345 136 Q CB -1.889 26.883 28.738 0.058 0.000 1.570 136 Q HN 0.947 nan 8.270 nan 0.000 0.701 137 A N 0.428 123.279 122.820 0.052 0.000 2.387 137 A HA 0.551 4.871 4.320 -0.000 0.000 0.251 137 A C -0.245 177.449 177.584 0.184 0.000 1.113 137 A CA 0.505 52.590 52.037 0.081 0.000 0.794 137 A CB 0.291 19.295 19.000 0.007 0.000 1.069 137 A HN 0.325 nan 8.150 nan 0.000 0.506 138 F N -0.634 119.325 119.950 0.016 0.000 2.604 138 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 138 F C -1.270 174.571 175.800 0.068 0.000 1.136 138 F CA -0.664 57.360 58.000 0.039 0.000 0.989 138 F CB 1.839 40.864 39.000 0.042 0.000 1.258 138 F HN 0.357 nan 8.300 nan 0.000 0.451 139 V N 6.934 126.457 119.914 -0.651 0.000 2.569 139 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 139 V C -1.579 174.184 176.094 -0.552 0.000 1.044 139 V CA -0.712 61.327 62.300 -0.434 0.000 0.874 139 V CB 1.745 33.458 31.823 -0.183 0.000 1.002 139 V HN 0.608 nan 8.190 nan 0.000 0.424 140 F N 4.003 123.611 119.950 -0.571 0.000 2.608 140 F HA 0.535 5.062 4.527 -0.000 0.000 0.309 140 F C 0.375 176.100 175.800 -0.125 0.000 1.103 140 F CA -1.795 55.996 58.000 -0.348 0.000 0.954 140 F CB 1.898 40.682 39.000 -0.360 0.000 1.267 140 F HN 0.575 nan 8.300 nan 0.000 0.444 141 K N 2.385 122.652 120.400 -0.221 0.000 3.003 141 K HA -0.164 4.156 4.320 -0.000 0.000 0.257 141 K C -0.623 175.855 176.600 -0.203 0.000 0.958 141 K CA 1.222 57.289 56.287 -0.366 0.000 0.707 141 K CB -1.190 30.858 32.500 -0.753 0.000 1.279 141 K HN 0.607 nan 8.250 nan 0.000 0.479 142 S N -0.266 115.370 115.700 -0.107 0.000 2.740 142 S HA 0.555 5.025 4.470 -0.000 0.000 0.300 142 S C -0.767 173.803 174.600 -0.051 0.000 1.147 142 S CA -1.063 57.089 58.200 -0.080 0.000 0.871 142 S CB 2.322 65.480 63.200 -0.070 0.000 1.173 142 S HN 0.282 nan 8.310 nan 0.000 0.510 143 K N 1.720 122.093 120.400 -0.045 0.000 2.664 143 K HA 0.487 4.807 4.320 -0.000 0.000 0.234 143 K C -1.725 174.858 176.600 -0.028 0.000 0.980 143 K CA -0.346 55.919 56.287 -0.037 0.000 0.996 143 K CB 0.682 33.154 32.500 -0.046 0.000 1.190 143 K HN 0.395 nan 8.250 nan 0.000 0.479 144 V N 3.436 123.340 119.914 -0.017 0.000 2.488 144 V HA 0.328 4.448 4.120 -0.000 0.000 0.277 144 V C 1.190 177.285 176.094 0.003 0.000 1.046 144 V CA -0.230 62.067 62.300 -0.004 0.000 0.986 144 V CB 1.039 32.864 31.823 0.004 0.000 0.989 144 V HN 0.864 nan 8.190 nan 0.000 0.475 145 G N 3.934 112.736 108.800 0.003 0.000 2.553 145 G HA2 0.214 4.174 3.960 -0.000 0.000 0.278 145 G HA3 0.214 4.174 3.960 -0.000 0.000 0.278 145 G C 0.029 174.946 174.900 0.027 0.000 1.349 145 G CA -0.681 44.423 45.100 0.006 0.000 1.037 145 G HN 0.694 nan 8.290 nan 0.000 0.508 146 N N 0.260 118.977 118.700 0.028 0.000 2.326 146 N HA 0.040 4.780 4.740 -0.000 0.000 0.239 146 N C 0.654 176.199 175.510 0.057 0.000 1.301 146 N CA -0.095 52.982 53.050 0.045 0.000 0.909 146 N CB 0.025 38.535 38.487 0.038 0.000 1.156 146 N HN 0.577 nan 8.380 nan 0.000 0.462 147 N N -1.762 116.982 118.700 0.072 0.000 2.693 147 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 147 N C -0.625 174.946 175.510 0.101 0.000 1.033 147 N CA 0.430 53.531 53.050 0.085 0.000 0.747 147 N CB -1.507 37.021 38.487 0.069 0.000 0.964 147 N HN 0.349 nan 8.380 nan 0.000 0.540 148 C N -0.341 119.024 119.300 0.108 0.000 2.352 148 C HA 0.710 5.170 4.460 -0.000 0.000 0.387 148 C C 1.038 176.140 174.990 0.186 0.000 1.294 148 C CA -0.596 58.498 59.018 0.127 0.000 2.137 148 C CB 1.948 29.741 27.740 0.089 0.000 2.146 148 C HN 0.199 nan 8.230 nan 0.000 0.559 149 V N 1.929 121.978 119.914 0.225 0.000 2.577 149 V HA 0.275 4.395 4.120 -0.000 0.000 0.294 149 V C -0.779 175.452 176.094 0.228 0.000 1.052 149 V CA -0.101 62.369 62.300 0.284 0.000 0.891 149 V CB 1.275 33.312 31.823 0.358 0.000 1.017 149 V HN 0.613 nan 8.190 nan 0.000 0.436 150 L N 4.749 126.063 121.223 0.151 0.000 2.270 150 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 150 L C 0.785 177.678 176.870 0.037 0.000 1.059 150 L CA -0.287 54.602 54.840 0.082 0.000 0.839 150 L CB 0.801 42.875 42.059 0.026 0.000 1.221 150 L HN 0.663 nan 8.230 nan 0.000 0.431 151 E N 3.966 124.167 120.200 0.002 0.000 2.425 151 E HA 0.087 4.437 4.350 -0.000 0.000 0.258 151 E C -2.220 174.370 176.600 -0.017 0.000 1.151 151 E CA -1.757 54.551 56.400 -0.153 0.000 0.958 151 E CB -0.029 29.586 29.700 -0.143 0.000 0.968 151 E HN 0.329 nan 8.360 nan 0.000 0.451 152 P HA -0.148 nan 4.420 nan 0.000 0.261 152 P C -0.126 177.215 177.300 0.069 0.000 1.165 152 P CA 0.690 63.834 63.100 0.075 0.000 0.759 152 P CB 0.400 32.177 31.700 0.129 0.000 0.772 153 R N -0.898 119.640 120.500 0.064 0.000 3.785 153 R HA -0.133 4.207 4.340 -0.000 0.000 0.476 153 R C 0.498 176.843 176.300 0.076 0.000 0.905 153 R CA 1.427 57.568 56.100 0.068 0.000 1.412 153 R CB -2.718 27.621 30.300 0.066 0.000 2.077 153 R HN 0.720 nan 8.270 nan 0.000 0.504 154 S N 0.092 115.836 115.700 0.073 0.000 2.596 154 S HA 0.694 5.164 4.470 -0.000 0.000 0.260 154 S C 0.283 174.945 174.600 0.103 0.000 1.336 154 S CA -0.026 58.222 58.200 0.080 0.000 0.993 154 S CB 2.068 65.311 63.200 0.072 0.000 0.923 154 S HN 0.608 nan 8.310 nan 0.000 0.567 155 A N -0.199 122.688 122.820 0.112 0.000 2.547 155 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 155 A C -0.786 176.869 177.584 0.118 0.000 1.056 155 A CA -0.422 51.717 52.037 0.170 0.000 0.688 155 A CB 1.147 20.301 19.000 0.256 0.000 1.282 155 A HN 1.739 nan 8.150 nan 0.000 0.400 156 A N 2.065 124.935 122.820 0.084 0.000 2.332 156 A HA 0.761 5.081 4.320 -0.000 0.000 0.300 156 A C -0.919 176.683 177.584 0.030 0.000 1.153 156 A CA -0.248 51.810 52.037 0.036 0.000 0.764 156 A CB 0.320 19.318 19.000 -0.004 0.000 1.174 156 A HN 0.800 nan 8.150 nan 0.000 0.467 157 I N 2.351 122.949 120.570 0.046 0.000 2.439 157 I HA 0.492 4.662 4.170 -0.000 0.000 0.283 157 I C 1.061 177.143 176.117 -0.059 0.000 1.023 157 I CA -0.145 61.173 61.300 0.030 0.000 1.100 157 I CB 1.794 39.889 38.000 0.158 0.000 1.238 157 I HN 1.052 nan 8.210 nan 0.000 0.445 158 G N 3.868 112.581 108.800 -0.145 0.000 2.179 158 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.257 158 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.257 158 G C -0.271 174.575 174.900 -0.089 0.000 1.010 158 G CA 0.439 45.450 45.100 -0.148 0.000 0.736 158 G HN 0.484 nan 8.290 nan 0.000 0.513 159 V N -1.014 118.858 119.914 -0.070 0.000 3.164 159 V HA 0.915 5.035 4.120 -0.000 0.000 0.313 159 V C -0.013 176.052 176.094 -0.050 0.000 1.188 159 V CA 0.033 62.302 62.300 -0.051 0.000 1.058 159 V CB 2.516 34.318 31.823 -0.036 0.000 1.110 159 V HN 0.314 nan 8.190 nan 0.000 0.453 160 T N 3.308 117.836 114.554 -0.042 0.000 2.892 160 T HA 0.512 4.862 4.350 -0.000 0.000 0.311 160 T C -0.675 174.005 174.700 -0.034 0.000 1.033 160 T CA -0.051 62.026 62.100 -0.039 0.000 0.991 160 T CB 0.586 69.430 68.868 -0.040 0.000 0.981 160 T HN 0.313 nan 8.240 nan 0.000 0.457 161 I N 5.916 126.469 120.570 -0.029 0.000 2.496 161 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 161 I C -1.995 174.108 176.117 -0.023 0.000 1.080 161 I CA -2.160 59.125 61.300 -0.026 0.000 1.404 161 I CB 0.276 38.267 38.000 -0.015 0.000 1.403 161 I HN 0.352 nan 8.210 nan 0.000 0.539 162 P HA 0.173 nan 4.420 nan 0.000 0.274 162 P C -1.038 176.255 177.300 -0.012 0.000 1.246 162 P CA -0.531 62.556 63.100 -0.023 0.000 0.795 162 P CB 0.475 32.158 31.700 -0.029 0.000 1.006 163 D N -0.190 120.207 120.400 -0.006 0.000 2.400 163 D HA 0.305 4.945 4.640 -0.000 0.000 0.238 163 D C 1.508 177.816 176.300 0.013 0.000 1.157 163 D CA 1.388 55.393 54.000 0.008 0.000 0.889 163 D CB -0.351 40.454 40.800 0.009 0.000 1.199 163 D HN 0.663 nan 8.370 nan 0.000 0.436 164 G N 0.349 109.168 108.800 0.032 0.000 2.166 164 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 164 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 164 G C 0.386 175.309 174.900 0.039 0.000 0.986 164 G CA 0.236 45.361 45.100 0.042 0.000 0.683 164 G HN 0.335 nan 8.290 nan 0.000 0.527 165 R N -0.694 119.819 120.500 0.022 0.000 2.608 165 R HA 0.748 5.088 4.340 -0.000 0.000 0.255 165 R C 0.028 176.362 176.300 0.056 0.000 1.086 165 R CA -0.651 55.433 56.100 -0.026 0.000 1.125 165 R CB 0.555 30.810 30.300 -0.075 0.000 1.193 165 R HN 0.695 nan 8.270 nan 0.000 0.553 166 Y N -2.326 117.906 120.300 -0.113 0.000 2.534 166 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 166 Y C -0.894 174.966 175.900 -0.065 0.000 1.031 166 Y CA -1.164 56.881 58.100 -0.091 0.000 1.022 166 Y CB 1.181 39.517 38.460 -0.207 0.000 1.292 166 Y HN 0.377 nan 8.280 nan 0.000 0.459 167 I N 4.798 125.461 120.570 0.154 0.000 2.330 167 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 167 I C -2.447 173.788 176.117 0.198 0.000 1.001 167 I CA -2.300 59.045 61.300 0.076 0.000 1.193 167 I CB 1.724 39.758 38.000 0.056 0.000 1.345 167 I HN 0.407 nan 8.210 nan 0.000 0.461 168 P HA -0.002 nan 4.420 nan 0.000 0.268 168 P C -0.320 177.076 177.300 0.161 0.000 1.208 168 P CA -0.223 63.026 63.100 0.248 0.000 0.777 168 P CB 0.544 32.357 31.700 0.187 0.000 0.875 169 A N 2.598 125.517 122.820 0.165 0.000 2.567 169 A HA 0.360 4.680 4.320 -0.000 0.000 0.240 169 A C 1.655 179.299 177.584 0.099 0.000 1.053 169 A CA 0.916 53.026 52.037 0.122 0.000 0.755 169 A CB -1.576 17.508 19.000 0.139 0.000 0.978 169 A HN 0.887 nan 8.150 nan 0.000 0.507 170 G N 1.351 110.201 108.800 0.082 0.000 2.234 170 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 170 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 170 G C 0.476 175.413 174.900 0.063 0.000 0.987 170 G CA 0.525 45.666 45.100 0.068 0.000 0.625 170 G HN 0.904 nan 8.290 nan 0.000 0.532 171 M N 1.662 121.301 119.600 0.067 0.000 2.227 171 M HA 0.410 4.890 4.480 -0.000 0.000 0.349 171 M C 0.066 176.400 176.300 0.058 0.000 1.443 171 M CA 0.146 55.478 55.300 0.054 0.000 1.110 171 M CB 0.897 33.525 32.600 0.047 0.000 1.773 171 M HN -0.039 nan 8.290 nan 0.000 0.463 172 V N 6.879 126.825 119.914 0.053 0.000 2.288 172 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 172 V C -0.103 176.023 176.094 0.053 0.000 1.048 172 V CA -0.657 61.683 62.300 0.067 0.000 0.842 172 V CB 0.794 32.657 31.823 0.065 0.000 1.064 172 V HN 0.571 nan 8.190 nan 0.000 0.472 173 V N 5.087 125.031 119.914 0.049 0.000 2.488 173 V HA 0.301 4.421 4.120 -0.000 0.000 0.277 173 V C 1.136 177.249 176.094 0.031 0.000 1.046 173 V CA 0.461 62.777 62.300 0.027 0.000 0.986 173 V CB 1.194 33.023 31.823 0.010 0.000 0.989 173 V HN 1.006 nan 8.190 nan 0.000 0.475 174 T N -0.900 113.665 114.554 0.018 0.000 3.209 174 T HA 0.248 4.598 4.350 -0.000 0.000 0.295 174 T C 0.237 174.933 174.700 -0.006 0.000 0.977 174 T CA 0.238 62.346 62.100 0.013 0.000 0.922 174 T CB 0.162 69.045 68.868 0.025 0.000 1.152 174 T HN 0.725 nan 8.240 nan 0.000 0.527 175 S N 0.113 115.807 115.700 -0.011 0.000 2.541 175 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 175 S C 0.575 175.161 174.600 -0.024 0.000 1.112 175 S CA -0.657 57.532 58.200 -0.018 0.000 0.925 175 S CB 2.588 65.779 63.200 -0.015 0.000 1.067 175 S HN -0.057 nan 8.310 nan 0.000 0.479 176 Q N 2.429 122.212 119.800 -0.028 0.000 2.124 176 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 176 Q C 2.151 178.134 176.000 -0.029 0.000 0.977 176 Q CA 2.422 58.207 55.803 -0.030 0.000 0.850 176 Q CB -0.936 27.783 28.738 -0.031 0.000 0.901 176 Q HN 0.994 nan 8.270 nan 0.000 0.429 177 A N 0.613 123.417 122.820 -0.026 0.000 1.869 177 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 177 A C 2.060 179.626 177.584 -0.029 0.000 1.203 177 A CA 1.924 53.946 52.037 -0.026 0.000 0.638 177 A CB -0.796 18.191 19.000 -0.021 0.000 0.831 177 A HN 0.403 nan 8.150 nan 0.000 0.450 178 E N -0.408 119.776 120.200 -0.028 0.000 2.051 178 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 178 E C 2.439 179.013 176.600 -0.042 0.000 0.991 178 E CA 1.282 57.663 56.400 -0.032 0.000 0.799 178 E CB -0.645 29.041 29.700 -0.024 0.000 0.748 178 E HN 0.550 nan 8.360 nan 0.000 0.449 179 A N 1.825 124.622 122.820 -0.038 0.000 1.892 179 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 179 A C 1.858 179.410 177.584 -0.053 0.000 1.188 179 A CA 2.010 54.020 52.037 -0.045 0.000 0.631 179 A CB -0.539 18.439 19.000 -0.037 0.000 0.822 179 A HN 0.125 nan 8.150 nan 0.000 0.447 180 D N -0.372 120.000 120.400 -0.046 0.000 2.218 180 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 180 D C 1.405 177.671 176.300 -0.056 0.000 0.976 180 D CA 1.118 55.090 54.000 -0.046 0.000 0.853 180 D CB -0.161 40.617 40.800 -0.038 0.000 0.939 180 D HN 0.532 nan 8.370 nan 0.000 0.481 181 K N 0.074 120.438 120.400 -0.061 0.000 2.417 181 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 181 K C 0.538 177.075 176.600 -0.104 0.000 1.023 181 K CA -0.215 56.030 56.287 -0.070 0.000 1.122 181 K CB 0.575 33.040 32.500 -0.057 0.000 0.850 181 K HN 0.090 nan 8.250 nan 0.000 0.521 182 L N 2.473 123.622 121.223 -0.123 0.000 2.483 182 L HA 0.059 4.399 4.340 -0.000 0.000 0.276 182 L C -2.069 174.645 176.870 -0.260 0.000 1.213 182 L CA -1.768 52.953 54.840 -0.199 0.000 0.843 182 L CB -0.155 41.794 42.059 -0.184 0.000 1.107 182 L HN -0.133 nan 8.230 nan 0.000 0.487 183 P HA 0.069 nan 4.420 nan 0.000 0.270 183 P C -1.053 176.015 177.300 -0.387 0.000 1.223 183 P CA -0.231 62.582 63.100 -0.479 0.000 0.785 183 P CB 0.462 31.625 31.700 -0.896 0.000 0.923 184 E N 0.084 120.185 120.200 -0.165 0.000 2.266 184 E HA 0.266 4.616 4.350 -0.000 0.000 0.277 184 E C -0.600 176.036 176.600 0.060 0.000 1.018 184 E CA -0.943 55.430 56.400 -0.045 0.000 0.840 184 E CB 0.936 30.626 29.700 -0.016 0.000 1.082 184 E HN 0.118 nan 8.360 nan 0.000 0.395 185 V N 3.483 123.451 119.914 0.091 0.000 2.439 185 V HA 0.079 4.199 4.120 -0.000 0.000 0.271 185 V C 0.587 176.737 176.094 0.094 0.000 1.040 185 V CA -0.023 62.336 62.300 0.099 0.000 1.002 185 V CB 0.170 32.079 31.823 0.144 0.000 1.000 185 V HN 0.779 nan 8.190 nan 0.000 0.477 186 T N 0.047 114.672 114.554 0.118 0.000 2.949 186 T HA 0.295 4.645 4.350 -0.000 0.000 0.287 186 T C 0.823 175.569 174.700 0.077 0.000 1.034 186 T CA -0.683 61.471 62.100 0.090 0.000 1.018 186 T CB 1.681 70.602 68.868 0.089 0.000 1.135 186 T HN 0.538 nan 8.240 nan 0.000 0.532 187 D N 0.107 120.536 120.400 0.049 0.000 2.309 187 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 187 D C 0.591 176.920 176.300 0.049 0.000 0.968 187 D CA 1.118 55.140 54.000 0.037 0.000 0.882 187 D CB 0.142 40.986 40.800 0.074 0.000 0.918 187 D HN 0.680 nan 8.370 nan 0.000 0.503 188 D N -0.955 119.482 120.400 0.061 0.000 2.433 188 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 188 D C 0.667 177.001 176.300 0.056 0.000 1.114 188 D CA -0.486 53.544 54.000 0.049 0.000 0.837 188 D CB -0.161 40.670 40.800 0.051 0.000 0.984 188 D HN 0.161 nan 8.370 nan 0.000 0.505 189 Y N 2.798 123.054 120.300 -0.074 0.000 2.511 189 Y HA 0.295 4.845 4.550 -0.000 0.000 0.332 189 Y C 1.485 177.287 175.900 -0.164 0.000 1.177 189 Y CA -0.750 57.274 58.100 -0.127 0.000 1.422 189 Y CB 1.162 39.517 38.460 -0.175 0.000 1.271 189 Y HN -0.054 nan 8.280 nan 0.000 0.550 190 A N 5.272 127.731 122.820 -0.601 0.000 1.917 190 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 190 A C 1.371 178.411 177.584 -0.905 0.000 1.182 190 A CA 1.924 53.544 52.037 -0.696 0.000 0.633 190 A CB -1.211 17.395 19.000 -0.656 0.000 0.819 190 A HN 0.880 nan 8.150 nan 0.000 0.448 191 Y N 0.920 120.447 120.300 -1.288 0.000 2.462 191 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 191 Y C 2.480 178.040 175.900 -0.565 0.000 1.195 191 Y CA 0.384 57.987 58.100 -0.828 0.000 1.276 191 Y CB -0.266 37.783 38.460 -0.686 0.000 1.082 191 Y HN 0.473 nan 8.280 nan 0.000 0.514 192 S N -0.892 114.546 115.700 -0.437 0.000 2.420 192 S HA -0.269 4.201 4.470 -0.000 0.000 0.237 192 S C 0.941 175.242 174.600 -0.499 0.000 1.023 192 S CA 1.984 59.987 58.200 -0.330 0.000 0.991 192 S CB -0.532 62.407 63.200 -0.435 0.000 0.792 192 S HN 0.664 nan 8.310 nan 0.000 0.488 193 H N -0.264 118.742 119.070 -0.107 0.000 3.058 193 H HA 0.310 4.866 4.556 -0.000 0.000 0.266 193 H C 1.630 176.884 175.328 -0.123 0.000 1.135 193 H CA 0.427 56.422 56.048 -0.088 0.000 1.174 193 H CB 0.334 30.043 29.762 -0.090 0.000 1.581 193 H HN 0.317 nan 8.280 nan 0.000 0.553 194 T N 0.335 114.809 114.554 -0.133 0.000 2.759 194 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 194 T C 1.913 176.499 174.700 -0.188 0.000 1.042 194 T CA 1.677 63.633 62.100 -0.241 0.000 1.140 194 T CB -0.146 68.428 68.868 -0.490 0.000 0.864 194 T HN 0.332 nan 8.240 nan 0.000 0.455 195 N N 1.011 119.641 118.700 -0.117 0.000 2.058 195 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 195 N C 1.843 177.413 175.510 0.100 0.000 1.037 195 N CA 1.490 54.581 53.050 0.067 0.000 0.848 195 N CB -0.240 38.334 38.487 0.145 0.000 1.021 195 N HN 0.517 nan 8.380 nan 0.000 0.422 196 E N -0.114 120.139 120.200 0.088 0.000 2.086 196 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 196 E C 1.891 178.555 176.600 0.107 0.000 1.012 196 E CA 1.512 57.971 56.400 0.098 0.000 0.812 196 E CB -0.260 29.489 29.700 0.081 0.000 0.743 196 E HN 0.485 nan 8.360 nan 0.000 0.453 197 A N 0.730 123.591 122.820 0.068 0.000 1.855 197 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 197 A C 2.539 180.230 177.584 0.179 0.000 1.191 197 A CA 1.316 53.400 52.037 0.079 0.000 0.613 197 A CB -0.776 18.233 19.000 0.016 0.000 0.829 197 A HN 0.136 nan 8.150 nan 0.000 0.442 198 V N -0.323 119.680 119.914 0.149 0.000 2.287 198 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 198 V C 2.611 178.819 176.094 0.189 0.000 1.053 198 V CA 2.063 64.474 62.300 0.185 0.000 1.027 198 V CB -0.719 31.249 31.823 0.241 0.000 0.646 198 V HN 0.372 nan 8.190 nan 0.000 0.447 199 V N -0.712 119.314 119.914 0.186 0.000 2.255 199 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 199 V C 2.184 178.396 176.094 0.198 0.000 1.051 199 V CA 2.729 65.129 62.300 0.166 0.000 1.018 199 V CB -0.809 31.105 31.823 0.153 0.000 0.641 199 V HN 0.721 nan 8.190 nan 0.000 0.445 200 Y N 0.741 121.104 120.300 0.106 0.000 2.053 200 Y HA -0.301 4.249 4.550 -0.000 0.000 0.277 200 Y C 2.401 178.421 175.900 0.201 0.000 1.159 200 Y CA 2.375 60.566 58.100 0.152 0.000 1.125 200 Y CB -0.724 37.790 38.460 0.090 0.000 0.969 200 Y HN 0.027 nan 8.280 nan 0.000 0.492 201 V N 1.795 121.817 119.914 0.179 0.000 2.252 201 V HA -0.409 3.711 4.120 -0.000 0.000 0.249 201 V C 2.284 178.391 176.094 0.021 0.000 1.056 201 V CA 2.436 64.751 62.300 0.025 0.000 1.022 201 V CB -0.873 31.043 31.823 0.154 0.000 0.641 201 V HN 0.560 nan 8.190 nan 0.000 0.445 202 N N -0.170 118.574 118.700 0.074 0.000 2.120 202 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 202 N C 1.806 177.335 175.510 0.031 0.000 1.024 202 N CA 1.574 54.663 53.050 0.065 0.000 0.852 202 N CB -0.224 38.305 38.487 0.070 0.000 1.003 202 N HN 0.351 nan 8.380 nan 0.000 0.424 203 V N 1.091 121.010 119.914 0.008 0.000 2.343 203 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 203 V C 1.728 177.724 176.094 -0.163 0.000 1.051 203 V CA 1.752 64.014 62.300 -0.063 0.000 1.036 203 V CB -0.599 31.184 31.823 -0.066 0.000 0.654 203 V HN 0.304 nan 8.190 nan 0.000 0.451 204 H N -0.930 118.022 119.070 -0.197 0.000 2.457 204 H HA 0.012 4.568 4.556 -0.000 0.000 0.294 204 H C 2.104 177.338 175.328 -0.157 0.000 1.064 204 H CA 1.249 57.163 56.048 -0.223 0.000 1.330 204 H CB -0.092 29.439 29.762 -0.385 0.000 1.395 204 H HN 0.277 nan 8.280 nan 0.000 0.541 205 L N -0.447 120.776 121.223 0.000 0.000 2.141 205 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 205 L C 2.588 179.486 176.870 0.047 0.000 1.094 205 L CA 0.707 55.562 54.840 0.025 0.000 0.763 205 L CB -0.415 41.732 42.059 0.147 0.000 0.908 205 L HN 0.357 nan 8.230 nan 0.000 0.437 206 A N 1.060 123.890 122.820 0.017 0.000 1.835 206 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 206 A C 2.201 179.757 177.584 -0.046 0.000 1.199 206 A CA 1.936 53.982 52.037 0.015 0.000 0.615 206 A CB -0.670 18.357 19.000 0.044 0.000 0.838 206 A HN 0.594 nan 8.150 nan 0.000 0.444 207 E N -0.508 119.651 120.200 -0.069 0.000 2.077 207 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 207 E C 1.983 178.527 176.600 -0.094 0.000 0.989 207 E CA 1.254 57.611 56.400 -0.071 0.000 0.800 207 E CB -0.871 28.770 29.700 -0.099 0.000 0.746 207 E HN 0.405 nan 8.360 nan 0.000 0.452 208 G N 0.250 108.969 108.800 -0.136 0.000 2.469 208 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 208 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 208 G C 1.049 175.793 174.900 -0.260 0.000 1.150 208 G CA 1.052 46.033 45.100 -0.198 0.000 0.763 208 G HN 0.306 nan 8.290 nan 0.000 0.561 209 Y N 0.756 120.866 120.300 -0.316 0.000 2.509 209 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 209 Y C 2.719 178.430 175.900 -0.316 0.000 1.133 209 Y CA 0.766 58.578 58.100 -0.480 0.000 1.283 209 Y CB 0.191 37.947 38.460 -1.175 0.000 1.001 209 Y HN 0.128 nan 8.280 nan 0.000 0.555 210 K N -0.207 120.166 120.400 -0.046 0.000 2.288 210 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 210 K C 1.460 178.108 176.600 0.080 0.000 1.048 210 K CA 1.225 57.570 56.287 0.097 0.000 0.956 210 K CB 0.132 32.686 32.500 0.090 0.000 0.746 210 K HN 0.316 nan 8.250 nan 0.000 0.461 211 E N -0.035 120.179 120.200 0.024 0.000 2.024 211 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 211 E C 0.720 177.345 176.600 0.040 0.000 0.974 211 E CA 0.869 57.282 56.400 0.023 0.000 0.810 211 E CB -0.052 29.642 29.700 -0.009 0.000 0.775 211 E HN 0.084 nan 8.360 nan 0.000 0.453 212 T N 0.000 114.567 114.554 0.021 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.127 62.100 0.045 0.000 1.349 212 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658