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 1g6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RCKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFC AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVLPYIQN PEPAVYALKX XDPRSQDSTL CLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDATVLDM KAMDSKSNGA IAWSNQTSFT CQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.033 176.000 0.055 0.000 1.003 1 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 1 Q CB 0.000 28.606 28.738 -0.220 0.000 1.108 2 S N -1.010 114.759 115.700 0.114 0.000 2.568 2 S HA 0.891 5.361 4.470 -0.000 0.000 0.293 2 S C -0.948 173.741 174.600 0.149 0.000 1.089 2 S CA -0.733 57.537 58.200 0.117 0.000 0.945 2 S CB 2.771 66.054 63.200 0.138 0.000 1.077 2 S HN 0.221 nan 8.310 nan 0.000 0.485 3 V N 0.913 120.901 119.914 0.123 0.000 2.971 3 V HA 0.844 4.964 4.120 -0.000 0.000 0.309 3 V C -1.463 174.709 176.094 0.131 0.000 1.130 3 V CA -0.087 62.300 62.300 0.145 0.000 0.964 3 V CB 2.347 34.204 31.823 0.056 0.000 1.029 3 V HN 1.175 nan 8.190 nan 0.000 0.427 4 T N 5.482 120.126 114.554 0.150 0.000 3.335 4 T HA 0.358 4.708 4.350 -0.000 0.000 0.321 4 T C -1.135 173.650 174.700 0.141 0.000 0.960 4 T CA -0.439 61.738 62.100 0.128 0.000 1.034 4 T CB 1.152 70.088 68.868 0.114 0.000 1.040 4 T HN 0.748 nan 8.240 nan 0.000 0.454 5 Q N 3.460 123.343 119.800 0.139 0.000 2.349 5 Q HA 0.218 4.558 4.340 -0.000 0.000 0.254 5 Q C -1.745 174.326 176.000 0.118 0.000 0.980 5 Q CA -2.028 53.869 55.803 0.156 0.000 0.924 5 Q CB 1.452 30.307 28.738 0.194 0.000 1.209 5 Q HN 0.335 nan 8.270 nan 0.000 0.445 6 P HA -0.128 nan 4.420 nan 0.000 0.220 6 P C -0.422 176.912 177.300 0.058 0.000 1.148 6 P CA 1.244 64.383 63.100 0.066 0.000 0.803 6 P CB 0.416 32.143 31.700 0.045 0.000 0.782 7 D N -1.450 118.986 120.400 0.060 0.000 2.391 7 D HA 0.327 4.967 4.640 -0.000 0.000 0.245 7 D C 0.474 176.823 176.300 0.081 0.000 1.069 7 D CA -0.405 53.627 54.000 0.054 0.000 0.831 7 D CB 2.164 42.980 40.800 0.027 0.000 1.204 7 D HN -0.119 nan 8.370 nan 0.000 0.503 8 A N 3.013 125.881 122.820 0.081 0.000 2.072 8 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 8 A C 1.057 178.696 177.584 0.092 0.000 1.156 8 A CA 0.678 52.775 52.037 0.100 0.000 0.701 8 A CB 0.245 19.301 19.000 0.092 0.000 0.816 8 A HN 0.451 nan 8.150 nan 0.000 0.458 9 R N -0.472 120.070 120.500 0.069 0.000 2.510 9 R HA 0.535 4.875 4.340 -0.000 0.000 0.294 9 R C -2.044 174.280 176.300 0.040 0.000 1.056 9 R CA -0.244 55.892 56.100 0.060 0.000 0.918 9 R CB 1.724 32.059 30.300 0.059 0.000 1.187 9 R HN 0.031 nan 8.270 nan 0.000 0.437 10 V N 2.493 122.426 119.914 0.032 0.000 2.919 10 V HA 0.673 4.793 4.120 -0.000 0.000 0.316 10 V C -0.428 175.674 176.094 0.013 0.000 1.077 10 V CA -0.654 61.651 62.300 0.008 0.000 0.977 10 V CB 2.284 34.093 31.823 -0.023 0.000 1.039 10 V HN 0.949 nan 8.190 nan 0.000 0.441 11 T N 0.333 114.889 114.554 0.002 0.000 3.032 11 T HA 0.743 5.093 4.350 -0.000 0.000 0.312 11 T C -1.101 173.593 174.700 -0.010 0.000 1.078 11 T CA -0.722 61.383 62.100 0.007 0.000 1.028 11 T CB 1.580 70.459 68.868 0.018 0.000 1.091 11 T HN 0.774 nan 8.240 nan 0.000 0.457 12 V N 1.566 121.471 119.914 -0.013 0.000 2.969 12 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 12 V C -0.412 175.661 176.094 -0.036 0.000 1.192 12 V CA -0.649 61.631 62.300 -0.034 0.000 0.962 12 V CB 2.460 34.248 31.823 -0.059 0.000 1.045 12 V HN 1.184 nan 8.190 nan 0.000 0.428 13 S N 3.861 119.531 115.700 -0.051 0.000 2.558 13 S HA 0.107 4.577 4.470 -0.000 0.000 0.291 13 S C 0.107 174.654 174.600 -0.088 0.000 1.306 13 S CA 0.245 58.407 58.200 -0.064 0.000 1.056 13 S CB 0.398 63.548 63.200 -0.082 0.000 0.836 13 S HN 0.913 nan 8.310 nan 0.000 0.504 14 E N 0.867 121.021 120.200 -0.077 0.000 2.418 14 E HA 0.272 4.622 4.350 -0.000 0.000 0.261 14 E C 1.270 177.768 176.600 -0.171 0.000 1.070 14 E CA 0.580 56.940 56.400 -0.067 0.000 0.931 14 E CB -0.054 29.671 29.700 0.042 0.000 0.954 14 E HN 0.886 nan 8.360 nan 0.000 0.439 15 G N 1.628 110.213 108.800 -0.359 0.000 2.168 15 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 15 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 15 G C 0.217 174.933 174.900 -0.307 0.000 0.977 15 G CA 0.448 45.279 45.100 -0.448 0.000 0.659 15 G HN 0.811 nan 8.290 nan 0.000 0.533 16 A N -0.304 122.360 122.820 -0.258 0.000 2.298 16 A HA 0.916 5.236 4.320 -0.000 0.000 0.302 16 A C 0.945 178.410 177.584 -0.198 0.000 1.177 16 A CA 0.748 52.673 52.037 -0.187 0.000 0.912 16 A CB 0.567 19.484 19.000 -0.140 0.000 1.331 16 A HN 1.764 nan 8.150 nan 0.000 0.504 17 S N -1.016 114.590 115.700 -0.157 0.000 2.617 17 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 17 S C -0.563 173.941 174.600 -0.160 0.000 1.292 17 S CA -0.411 57.694 58.200 -0.158 0.000 1.010 17 S CB 0.910 64.034 63.200 -0.126 0.000 0.944 17 S HN 1.025 nan 8.310 nan 0.000 0.536 18 L N 1.058 122.174 121.223 -0.178 0.000 2.386 18 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 18 L C -0.925 175.826 176.870 -0.197 0.000 0.993 18 L CA -0.556 54.174 54.840 -0.184 0.000 0.819 18 L CB 2.012 43.951 42.059 -0.200 0.000 1.294 18 L HN 0.947 nan 8.230 nan 0.000 0.414 19 Q N 4.248 123.931 119.800 -0.195 0.000 2.464 19 Q HA 0.517 4.857 4.340 -0.000 0.000 0.256 19 Q C -2.000 173.849 176.000 -0.252 0.000 1.020 19 Q CA -0.043 55.634 55.803 -0.209 0.000 0.716 19 Q CB 0.887 29.530 28.738 -0.158 0.000 1.230 19 Q HN 0.711 nan 8.270 nan 0.000 0.494 20 L N 5.359 126.378 121.223 -0.340 0.000 2.272 20 L HA 0.509 4.848 4.340 -0.000 0.000 0.284 20 L C -0.023 176.688 176.870 -0.264 0.000 1.045 20 L CA -0.631 54.020 54.840 -0.314 0.000 0.842 20 L CB 0.590 42.321 42.059 -0.547 0.000 1.224 20 L HN 0.581 nan 8.230 nan 0.000 0.430 21 R N 2.109 122.445 120.500 -0.273 0.000 2.265 21 R HA 0.483 4.823 4.340 -0.000 0.000 0.314 21 R C -0.565 175.761 176.300 0.044 0.000 1.053 21 R CA -0.498 55.264 56.100 -0.564 0.000 0.931 21 R CB 1.304 31.219 30.300 -0.642 0.000 1.024 21 R HN 0.458 nan 8.270 nan 0.000 0.457 22 C N 2.658 122.234 119.300 0.459 0.000 2.595 22 C HA 0.728 5.188 4.460 -0.000 0.000 0.338 22 C C -1.170 174.088 174.990 0.446 0.000 1.219 22 C CA -0.456 58.853 59.018 0.485 0.000 1.811 22 C CB 1.528 29.587 27.740 0.532 0.000 2.313 22 C HN 0.899 nan 8.230 nan 0.000 0.499 23 K N 1.850 122.424 120.400 0.290 0.000 2.551 23 K HA 0.533 4.853 4.320 -0.000 0.000 0.269 23 K C -1.567 175.160 176.600 0.212 0.000 0.949 23 K CA -0.210 56.174 56.287 0.161 0.000 0.849 23 K CB 1.890 34.459 32.500 0.114 0.000 1.411 23 K HN 0.888 nan 8.250 nan 0.000 0.432 24 Y N -2.668 117.704 120.300 0.120 0.000 2.725 24 Y HA 0.704 5.254 4.550 -0.000 0.000 0.333 24 Y C -1.149 174.815 175.900 0.107 0.000 1.242 24 Y CA -1.140 57.026 58.100 0.110 0.000 1.059 24 Y CB 1.523 40.053 38.460 0.117 0.000 1.306 24 Y HN 0.344 nan 8.280 nan 0.000 0.454 25 S N 1.367 117.376 115.700 0.514 0.000 2.736 25 S HA 0.664 5.134 4.470 -0.000 0.000 0.285 25 S C -2.408 172.448 174.600 0.426 0.000 1.163 25 S CA -0.358 58.057 58.200 0.359 0.000 1.025 25 S CB 0.355 63.662 63.200 0.179 0.000 1.030 25 S HN 0.858 nan 8.310 nan 0.000 0.486 26 Y N 3.209 123.678 120.300 0.281 0.000 2.376 26 Y HA 0.318 4.868 4.550 -0.000 0.000 0.321 26 Y C -0.138 175.836 175.900 0.122 0.000 1.189 26 Y CA -0.560 57.596 58.100 0.094 0.000 1.069 26 Y CB 1.523 39.939 38.460 -0.073 0.000 1.292 26 Y HN 0.633 nan 8.280 nan 0.000 0.430 27 S N 4.092 119.728 115.700 -0.107 0.000 4.175 27 S HA 0.763 5.233 4.470 -0.000 0.000 0.193 27 S C 0.134 174.794 174.600 0.100 0.000 1.373 27 S CA 0.527 58.735 58.200 0.014 0.000 0.908 27 S CB -0.319 62.846 63.200 -0.058 0.000 1.547 27 S HN 1.287 nan 8.310 nan 0.000 0.440 28 A N 1.355 124.362 122.820 0.312 0.000 3.705 28 A HA 0.612 4.932 4.320 -0.000 0.000 0.256 28 A C -0.221 177.548 177.584 0.309 0.000 0.983 28 A CA -0.321 51.897 52.037 0.303 0.000 0.545 28 A CB -0.487 18.751 19.000 0.398 0.000 1.717 28 A HN 1.207 nan 8.150 nan 0.000 0.845 29 T N 0.370 114.989 114.554 0.108 0.000 3.327 29 T HA 0.647 4.997 4.350 -0.000 0.000 0.373 29 T C -2.442 172.044 174.700 -0.356 0.000 1.589 29 T CA -1.062 61.026 62.100 -0.019 0.000 1.497 29 T CB 0.497 69.338 68.868 -0.046 0.000 1.032 29 T HN 0.665 nan 8.240 nan 0.000 0.640 30 P HA 0.043 nan 4.420 nan 0.000 0.267 30 P C -0.576 176.399 177.300 -0.541 0.000 1.201 30 P CA -0.268 62.239 63.100 -0.989 0.000 0.775 30 P CB 0.542 31.451 31.700 -1.319 0.000 0.854 31 Y N 0.715 120.735 120.300 -0.467 0.000 2.411 31 Y HA 0.232 4.782 4.550 -0.000 0.000 0.333 31 Y C 0.994 176.682 175.900 -0.353 0.000 1.186 31 Y CA -0.128 57.750 58.100 -0.370 0.000 1.381 31 Y CB -0.112 38.342 38.460 -0.011 0.000 1.273 31 Y HN 0.157 nan 8.280 nan 0.000 0.546 32 L N 3.737 124.669 121.223 -0.486 0.000 2.354 32 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 32 L C -1.096 175.398 176.870 -0.626 0.000 1.005 32 L CA -0.645 53.970 54.840 -0.375 0.000 0.819 32 L CB 1.575 43.339 42.059 -0.491 0.000 1.311 32 L HN 0.362 nan 8.230 nan 0.000 0.423 33 F N -0.374 119.559 119.950 -0.028 0.000 2.643 33 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 33 F C -1.251 174.544 175.800 -0.008 0.000 1.096 33 F CA -0.926 57.120 58.000 0.076 0.000 0.953 33 F CB 1.739 40.760 39.000 0.035 0.000 1.345 33 F HN 0.261 nan 8.300 nan 0.000 0.468 34 W N 1.214 122.741 121.300 0.379 0.000 2.884 34 W HA 0.604 5.264 4.660 -0.000 0.000 0.336 34 W C -1.650 174.919 176.519 0.083 0.000 1.038 34 W CA -0.533 56.955 57.345 0.238 0.000 1.247 34 W CB 1.478 30.990 29.460 0.087 0.000 1.351 34 W HN 0.289 nan 8.180 nan 0.000 0.446 35 Y N 2.119 122.618 120.300 0.331 0.000 2.549 35 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 35 Y C 0.223 176.079 175.900 -0.074 0.000 1.053 35 Y CA -1.249 56.949 58.100 0.163 0.000 1.105 35 Y CB 1.969 40.590 38.460 0.268 0.000 1.258 35 Y HN 0.141 nan 8.280 nan 0.000 0.478 36 V N 0.526 120.331 119.914 -0.182 0.000 2.448 36 V HA 0.631 4.751 4.120 -0.000 0.000 0.295 36 V C -1.055 174.649 176.094 -0.651 0.000 1.025 36 V CA -0.940 60.939 62.300 -0.703 0.000 0.859 36 V CB 1.505 32.679 31.823 -1.081 0.000 0.988 36 V HN 0.709 nan 8.190 nan 0.000 0.431 37 Q N 3.671 123.059 119.800 -0.687 0.000 2.347 37 Q HA 0.527 4.867 4.340 -0.000 0.000 0.262 37 Q C -1.298 174.467 176.000 -0.391 0.000 0.980 37 Q CA -0.261 55.287 55.803 -0.424 0.000 0.867 37 Q CB 1.165 29.711 28.738 -0.319 0.000 1.242 37 Q HN 0.827 nan 8.270 nan 0.000 0.453 38 Y N 3.537 123.748 120.300 -0.148 0.000 2.707 38 Y HA 0.319 4.869 4.550 -0.000 0.000 0.409 38 Y C -1.141 174.707 175.900 -0.087 0.000 1.343 38 Y CA -1.954 56.065 58.100 -0.135 0.000 1.663 38 Y CB 0.047 38.436 38.460 -0.118 0.000 1.678 38 Y HN 0.591 nan 8.280 nan 0.000 0.687 39 P HA -0.112 nan 4.420 nan 0.000 0.203 39 P C 0.196 177.525 177.300 0.047 0.000 1.202 39 P CA 1.415 64.547 63.100 0.054 0.000 0.917 39 P CB 0.092 31.802 31.700 0.016 0.000 0.750 40 R N -0.001 120.524 120.500 0.042 0.000 3.311 40 R HA 0.140 4.479 4.340 -0.000 0.000 0.332 40 R C -0.292 176.032 176.300 0.040 0.000 1.317 40 R CA -0.100 56.021 56.100 0.034 0.000 1.192 40 R CB -0.195 30.119 30.300 0.025 0.000 1.454 40 R HN 0.222 nan 8.270 nan 0.000 0.605 41 Q N -0.588 119.245 119.800 0.055 0.000 2.486 41 Q HA 0.492 4.832 4.340 -0.000 0.000 0.274 41 Q C -0.180 175.839 176.000 0.032 0.000 1.076 41 Q CA -0.863 54.974 55.803 0.058 0.000 0.872 41 Q CB 1.673 30.479 28.738 0.113 0.000 1.383 41 Q HN 0.382 nan 8.270 nan 0.000 0.478 42 G N 0.162 108.981 108.800 0.030 0.000 2.400 42 G HA2 0.494 4.454 3.960 -0.000 0.000 0.333 42 G HA3 0.494 4.454 3.960 -0.000 0.000 0.333 42 G C -0.671 174.244 174.900 0.026 0.000 1.143 42 G CA -0.574 44.535 45.100 0.015 0.000 0.914 42 G HN 0.274 nan 8.290 nan 0.000 0.480 43 L N 1.139 122.375 121.223 0.023 0.000 2.628 43 L HA -0.026 4.314 4.340 -0.000 0.000 0.292 43 L C 0.704 177.736 176.870 0.270 0.000 1.250 43 L CA 0.988 55.892 54.840 0.107 0.000 0.892 43 L CB 0.272 42.310 42.059 -0.035 0.000 1.138 43 L HN 0.375 nan 8.230 nan 0.000 0.502 44 Q N 2.264 122.254 119.800 0.318 0.000 2.342 44 Q HA 0.421 4.761 4.340 -0.000 0.000 0.267 44 Q C -0.984 174.999 176.000 -0.029 0.000 1.038 44 Q CA -1.168 54.746 55.803 0.186 0.000 0.832 44 Q CB 2.452 31.178 28.738 -0.020 0.000 1.323 44 Q HN 0.406 nan 8.270 nan 0.000 0.448 45 L N 2.998 124.058 121.223 -0.270 0.000 2.331 45 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 45 L C 0.050 176.719 176.870 -0.335 0.000 1.106 45 L CA 0.719 55.118 54.840 -0.735 0.000 0.824 45 L CB 0.188 42.003 42.059 -0.406 0.000 1.142 45 L HN 0.740 nan 8.230 nan 0.000 0.443 46 L N 4.587 125.628 121.223 -0.303 0.000 2.624 46 L HA 0.335 4.675 4.340 -0.000 0.000 0.222 46 L C 0.058 176.931 176.870 0.006 0.000 1.046 46 L CA 0.089 54.869 54.840 -0.100 0.000 0.872 46 L CB 0.253 42.240 42.059 -0.120 0.000 1.190 46 L HN 0.479 nan 8.230 nan 0.000 0.487 47 L N -0.441 120.814 121.223 0.054 0.000 2.510 47 L HA 0.477 4.817 4.340 -0.000 0.000 0.252 47 L C -1.663 175.205 176.870 -0.004 0.000 1.091 47 L CA -0.822 54.090 54.840 0.120 0.000 0.888 47 L CB 2.584 44.868 42.059 0.375 0.000 1.507 47 L HN -0.032 nan 8.230 nan 0.000 0.407 48 K N 0.458 120.728 120.400 -0.217 0.000 2.592 48 K HA 0.329 4.649 4.320 -0.000 0.000 0.259 48 K C -2.064 174.060 176.600 -0.794 0.000 0.937 48 K CA -0.847 54.925 56.287 -0.858 0.000 0.874 48 K CB 1.425 33.370 32.500 -0.925 0.000 1.339 48 K HN 0.431 nan 8.250 nan 0.000 0.425 49 Y N 3.748 123.381 120.300 -1.113 0.000 2.526 49 Y HA 0.334 4.884 4.550 -0.000 0.000 0.328 49 Y C -0.503 174.895 175.900 -0.836 0.000 0.995 49 Y CA -0.903 56.668 58.100 -0.881 0.000 1.304 49 Y CB 0.451 38.334 38.460 -0.963 0.000 1.096 49 Y HN 0.701 nan 8.280 nan 0.000 0.499 50 Y N 2.777 122.459 120.300 -1.029 0.000 2.153 50 Y HA 0.008 4.558 4.550 -0.000 0.000 0.289 50 Y C 1.629 176.887 175.900 -1.070 0.000 1.127 50 Y CA 1.343 58.847 58.100 -0.993 0.000 1.131 50 Y CB 0.215 38.235 38.460 -0.733 0.000 0.995 50 Y HN 0.552 nan 8.280 nan 0.000 0.505 51 S N -2.862 112.287 115.700 -0.918 0.000 2.682 51 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 51 S C 0.025 174.574 174.600 -0.085 0.000 1.207 51 S CA -0.156 57.666 58.200 -0.629 0.000 0.987 51 S CB 0.627 63.671 63.200 -0.259 0.000 1.263 51 S HN 0.783 nan 8.310 nan 0.000 0.494 52 G N 1.818 110.651 108.800 0.054 0.000 2.557 52 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.292 52 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.292 52 G C -0.281 174.742 174.900 0.204 0.000 1.162 52 G CA 0.811 45.981 45.100 0.118 0.000 0.964 52 G HN 1.210 nan 8.290 nan 0.000 0.541 53 D N 2.732 123.238 120.400 0.175 0.000 2.401 53 D HA 0.495 5.135 4.640 -0.000 0.000 0.254 53 D C -0.914 175.453 176.300 0.113 0.000 1.192 53 D CA -1.006 53.073 54.000 0.132 0.000 0.885 53 D CB 1.158 42.012 40.800 0.090 0.000 1.147 53 D HN 0.097 nan 8.370 nan 0.000 0.478 54 P HA 0.011 nan 4.420 nan 0.000 0.242 54 P C -0.532 176.730 177.300 -0.064 0.000 1.197 54 P CA 0.327 63.369 63.100 -0.096 0.000 0.765 54 P CB 0.072 31.804 31.700 0.054 0.000 0.936 55 V N -2.365 117.552 119.914 0.005 0.000 2.326 55 V HA 0.483 4.602 4.120 -0.000 0.000 0.281 55 V C -0.094 176.042 176.094 0.070 0.000 1.015 55 V CA -1.470 60.853 62.300 0.038 0.000 0.823 55 V CB 1.123 32.956 31.823 0.017 0.000 1.009 55 V HN -0.146 nan 8.190 nan 0.000 0.436 56 V N 2.370 122.364 119.914 0.133 0.000 2.686 56 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 56 V C -0.020 176.126 176.094 0.087 0.000 1.057 56 V CA -0.441 61.942 62.300 0.138 0.000 1.012 56 V CB 1.365 33.337 31.823 0.248 0.000 1.006 56 V HN 0.987 nan 8.190 nan 0.000 0.477 57 Q N 2.667 122.505 119.800 0.064 0.000 2.462 57 Q HA 0.635 4.975 4.340 -0.000 0.000 0.247 57 Q C 0.071 176.104 176.000 0.054 0.000 1.044 57 Q CA 0.278 56.108 55.803 0.045 0.000 0.803 57 Q CB 0.759 29.515 28.738 0.030 0.000 1.190 57 Q HN 1.200 nan 8.270 nan 0.000 0.507 58 G N 0.947 109.792 108.800 0.075 0.000 2.521 58 G HA2 0.494 4.454 3.960 -0.000 0.000 0.323 58 G HA3 0.494 4.454 3.960 -0.000 0.000 0.323 58 G C -0.435 174.530 174.900 0.108 0.000 1.211 58 G CA -0.361 44.792 45.100 0.089 0.000 0.979 58 G HN 0.669 nan 8.290 nan 0.000 0.490 59 V N -1.059 118.923 119.914 0.114 0.000 2.788 59 V HA 0.190 4.310 4.120 -0.000 0.000 0.307 59 V C 0.031 176.252 176.094 0.211 0.000 1.069 59 V CA -0.710 61.667 62.300 0.128 0.000 1.173 59 V CB -0.386 31.503 31.823 0.109 0.000 0.925 59 V HN 0.870 nan 8.190 nan 0.000 0.492 60 N N 2.953 121.728 118.700 0.126 0.000 2.473 60 N HA -0.099 4.641 4.740 -0.000 0.000 0.298 60 N C 1.053 176.491 175.510 -0.120 0.000 1.390 60 N CA 1.306 54.392 53.050 0.061 0.000 0.659 60 N CB -1.279 37.303 38.487 0.158 0.000 0.968 60 N HN 1.924 nan 8.380 nan 0.000 0.508 61 G N 0.278 108.978 108.800 -0.166 0.000 2.362 61 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.308 61 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.308 61 G C 0.063 174.732 174.900 -0.385 0.000 0.986 61 G CA 0.883 45.815 45.100 -0.281 0.000 0.739 61 G HN 0.589 nan 8.290 nan 0.000 0.517 62 F N 1.080 120.994 119.950 -0.059 0.000 2.411 62 F HA 0.517 5.044 4.527 -0.000 0.000 0.355 62 F C 0.746 176.478 175.800 -0.113 0.000 1.117 62 F CA -0.401 57.534 58.000 -0.108 0.000 1.139 62 F CB 1.088 40.043 39.000 -0.075 0.000 1.120 62 F HN 0.360 nan 8.300 nan 0.000 0.493 63 E N 2.356 122.557 120.200 0.003 0.000 2.366 63 E HA 0.850 5.200 4.350 -0.000 0.000 0.278 63 E C -1.922 174.574 176.600 -0.174 0.000 0.923 63 E CA -1.450 54.922 56.400 -0.047 0.000 0.761 63 E CB 2.209 31.886 29.700 -0.039 0.000 1.231 63 E HN 0.542 nan 8.360 nan 0.000 0.443 64 A N 1.834 124.537 122.820 -0.196 0.000 2.449 64 A HA 0.523 4.843 4.320 -0.000 0.000 0.302 64 A C -1.054 176.479 177.584 -0.085 0.000 1.048 64 A CA -0.780 51.007 52.037 -0.415 0.000 0.708 64 A CB 1.594 19.843 19.000 -1.253 0.000 1.274 64 A HN 0.762 nan 8.150 nan 0.000 0.410 65 E N 1.876 122.046 120.200 -0.051 0.000 2.191 65 E HA 0.598 4.948 4.350 -0.000 0.000 0.278 65 E C -0.995 175.730 176.600 0.209 0.000 0.972 65 E CA -0.529 55.914 56.400 0.072 0.000 0.804 65 E CB 1.330 31.020 29.700 -0.017 0.000 1.110 65 E HN 0.573 nan 8.360 nan 0.000 0.394 66 F N 2.900 122.839 119.950 -0.019 0.000 2.371 66 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 66 F C -0.308 175.450 175.800 -0.071 0.000 1.107 66 F CA -0.265 57.685 58.000 -0.082 0.000 1.137 66 F CB 1.598 40.127 39.000 -0.785 0.000 1.214 66 F HN 0.475 nan 8.300 nan 0.000 0.536 67 S N 5.449 120.467 115.700 -1.137 0.000 2.511 67 S HA 0.152 4.621 4.470 -0.000 0.000 0.233 67 S C 0.277 174.295 174.600 -0.970 0.000 1.104 67 S CA -0.805 56.877 58.200 -0.864 0.000 1.129 67 S CB 0.743 63.675 63.200 -0.445 0.000 1.159 67 S HN 0.966 nan 8.310 nan 0.000 0.451 68 K N 2.288 122.110 120.400 -0.963 0.000 2.211 68 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 68 K C 1.630 178.096 176.600 -0.223 0.000 1.050 68 K CA 1.646 57.701 56.287 -0.385 0.000 0.945 68 K CB -0.187 32.338 32.500 0.042 0.000 0.732 68 K HN 0.628 nan 8.250 nan 0.000 0.451 69 S N 1.747 117.315 115.700 -0.221 0.000 2.365 69 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 69 S C 1.186 175.697 174.600 -0.148 0.000 1.039 69 S CA 1.766 59.882 58.200 -0.140 0.000 1.033 69 S CB -0.289 62.836 63.200 -0.125 0.000 0.887 69 S HN 0.609 nan 8.310 nan 0.000 0.447 70 N N -0.115 118.459 118.700 -0.210 0.000 2.299 70 N HA 0.058 4.798 4.740 -0.000 0.000 0.246 70 N C -0.862 174.487 175.510 -0.269 0.000 1.254 70 N CA 0.411 53.348 53.050 -0.188 0.000 0.879 70 N CB 0.162 38.562 38.487 -0.144 0.000 1.214 70 N HN 0.240 nan 8.380 nan 0.000 0.510 71 S N 0.464 115.939 115.700 -0.375 0.000 3.305 71 S HA -0.157 4.313 4.470 -0.000 0.000 0.392 71 S C -0.259 174.009 174.600 -0.553 0.000 0.833 71 S CA 0.430 58.251 58.200 -0.632 0.000 1.355 71 S CB -2.416 60.370 63.200 -0.689 0.000 1.105 71 S HN 1.073 nan 8.310 nan 0.000 0.614 72 S N 0.781 116.248 115.700 -0.388 0.000 2.560 72 S HA 0.657 5.127 4.470 -0.000 0.000 0.283 72 S C -1.180 173.480 174.600 0.100 0.000 1.141 72 S CA -1.043 57.059 58.200 -0.163 0.000 0.902 72 S CB 1.214 64.136 63.200 -0.462 0.000 1.104 72 S HN 1.395 nan 8.310 nan 0.000 0.454 73 F N 3.106 123.183 119.950 0.212 0.000 2.523 73 F HA 0.413 4.940 4.527 -0.000 0.000 0.322 73 F C -0.114 176.056 175.800 0.616 0.000 1.361 73 F CA -0.714 57.506 58.000 0.367 0.000 1.151 73 F CB 0.025 39.315 39.000 0.483 0.000 1.391 73 F HN 0.838 nan 8.300 nan 0.000 0.566 74 H N 3.249 122.363 119.070 0.073 0.000 2.899 74 H HA 0.206 4.762 4.556 -0.000 0.000 0.303 74 H C -0.309 174.711 175.328 -0.514 0.000 1.042 74 H CA -0.680 55.311 56.048 -0.095 0.000 1.479 74 H CB 1.220 30.932 29.762 -0.085 0.000 1.493 74 H HN 0.345 nan 8.280 nan 0.000 0.534 75 L N 5.293 125.974 121.223 -0.902 0.000 2.260 75 L HA 0.276 4.616 4.340 -0.000 0.000 0.289 75 L C -0.320 176.167 176.870 -0.638 0.000 1.057 75 L CA -0.029 54.128 54.840 -1.138 0.000 0.811 75 L CB 0.249 41.045 42.059 -2.104 0.000 1.184 75 L HN 0.581 nan 8.230 nan 0.000 0.429 76 R N 4.168 124.450 120.500 -0.364 0.000 2.919 76 R HA 0.718 5.058 4.340 -0.000 0.000 0.260 76 R C -1.086 175.088 176.300 -0.210 0.000 1.067 76 R CA -1.118 54.831 56.100 -0.252 0.000 1.003 76 R CB 2.229 32.416 30.300 -0.188 0.000 1.192 76 R HN 0.574 nan 8.270 nan 0.000 0.488 77 K N -0.842 119.415 120.400 -0.238 0.000 2.499 77 K HA 0.565 4.885 4.320 -0.000 0.000 0.277 77 K C -0.560 175.892 176.600 -0.246 0.000 1.025 77 K CA -0.366 55.731 56.287 -0.317 0.000 0.900 77 K CB 1.990 34.174 32.500 -0.527 0.000 1.494 77 K HN 0.568 nan 8.250 nan 0.000 0.442 78 A N 0.093 122.767 122.820 -0.243 0.000 1.944 78 A HA 0.152 4.472 4.320 -0.000 0.000 0.207 78 A C 0.092 177.557 177.584 -0.200 0.000 1.265 78 A CA 1.091 53.017 52.037 -0.186 0.000 0.712 78 A CB -0.012 18.901 19.000 -0.145 0.000 0.915 78 A HN 0.582 nan 8.150 nan 0.000 0.470 79 S N 0.380 115.933 115.700 -0.246 0.000 2.389 79 S HA 0.478 4.948 4.470 -0.000 0.000 0.201 79 S C -0.460 173.828 174.600 -0.520 0.000 1.422 79 S CA -0.115 57.874 58.200 -0.352 0.000 1.216 79 S CB 0.332 63.392 63.200 -0.235 0.000 1.130 79 S HN 1.315 nan 8.310 nan 0.000 0.465 80 V N 1.535 121.190 119.914 -0.431 0.000 2.637 80 V HA 0.534 4.654 4.120 -0.000 0.000 0.296 80 V C -0.674 175.173 176.094 -0.410 0.000 1.046 80 V CA 0.297 62.408 62.300 -0.315 0.000 1.066 80 V CB 0.148 31.875 31.823 -0.159 0.000 0.968 80 V HN 0.887 nan 8.190 nan 0.000 0.483 81 H N 4.957 124.039 119.070 0.019 0.000 2.970 81 H HA 0.156 4.712 4.556 -0.000 0.000 0.315 81 H C 0.194 175.618 175.328 0.160 0.000 0.992 81 H CA -0.185 55.912 56.048 0.081 0.000 1.363 81 H CB 0.884 30.684 29.762 0.062 0.000 1.532 81 H HN 1.125 nan 8.280 nan 0.000 0.514 82 W N 3.590 124.968 121.300 0.130 0.000 2.082 82 W HA -0.468 4.192 4.660 -0.000 0.000 0.346 82 W C 1.603 178.160 176.519 0.064 0.000 1.775 82 W CA 3.818 61.208 57.345 0.076 0.000 1.992 82 W CB -1.291 28.202 29.460 0.055 0.000 0.925 82 W HN 0.573 nan 8.180 nan 0.000 0.463 83 S N -0.117 115.435 115.700 -0.247 0.000 2.481 83 S HA -0.227 4.243 4.470 -0.000 0.000 0.253 83 S C 0.840 175.278 174.600 -0.270 0.000 0.998 83 S CA 1.665 59.557 58.200 -0.513 0.000 0.972 83 S CB -0.493 62.562 63.200 -0.241 0.000 0.751 83 S HN 0.520 nan 8.310 nan 0.000 0.515 84 D N 0.992 121.372 120.400 -0.034 0.000 2.342 84 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 84 D C 0.036 176.467 176.300 0.217 0.000 1.101 84 D CA 0.110 54.217 54.000 0.177 0.000 0.837 84 D CB 0.295 41.280 40.800 0.309 0.000 0.938 84 D HN 0.263 nan 8.370 nan 0.000 0.508 85 S N 0.184 115.915 115.700 0.051 0.000 2.528 85 S HA 0.550 5.020 4.470 -0.000 0.000 0.277 85 S C 0.010 174.677 174.600 0.112 0.000 1.297 85 S CA -0.165 58.090 58.200 0.092 0.000 1.052 85 S CB 0.644 63.850 63.200 0.009 0.000 0.917 85 S HN 0.354 nan 8.310 nan 0.000 0.492 86 A N 3.459 126.367 122.820 0.146 0.000 2.696 86 A HA 0.531 4.851 4.320 -0.000 0.000 0.296 86 A C -1.506 176.061 177.584 -0.028 0.000 1.043 86 A CA -0.316 51.738 52.037 0.028 0.000 0.574 86 A CB 0.216 19.210 19.000 -0.010 0.000 1.509 86 A HN 1.273 nan 8.150 nan 0.000 0.670 87 V N -1.181 118.587 119.914 -0.243 0.000 2.448 87 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 87 V C -1.286 174.456 176.094 -0.586 0.000 1.025 87 V CA -0.639 61.504 62.300 -0.262 0.000 0.859 87 V CB 0.752 32.405 31.823 -0.283 0.000 0.988 87 V HN 0.719 nan 8.190 nan 0.000 0.431 88 Y N 3.930 124.006 120.300 -0.373 0.000 2.331 88 Y HA 0.754 5.304 4.550 -0.000 0.000 0.338 88 Y C -0.457 175.376 175.900 -0.111 0.000 0.992 88 Y CA -1.067 56.907 58.100 -0.210 0.000 1.121 88 Y CB 1.612 40.118 38.460 0.077 0.000 1.184 88 Y HN 0.566 nan 8.280 nan 0.000 0.469 89 F N 1.883 122.053 119.950 0.367 0.000 2.444 89 F HA 0.438 4.965 4.527 -0.000 0.000 0.342 89 F C 0.318 176.082 175.800 -0.060 0.000 1.121 89 F CA -1.430 56.711 58.000 0.234 0.000 0.997 89 F CB 0.820 40.030 39.000 0.351 0.000 1.130 89 F HN 0.452 nan 8.300 nan 0.000 0.454 90 C N 2.774 121.938 119.300 -0.227 0.000 2.443 90 C HA 0.920 5.380 4.460 -0.000 0.000 0.369 90 C C -0.016 174.774 174.990 -0.333 0.000 1.241 90 C CA -0.018 58.510 59.018 -0.816 0.000 2.413 90 C CB -0.082 27.163 27.740 -0.826 0.000 2.451 90 C HN 0.981 nan 8.230 nan 0.000 0.595 91 A N 3.144 125.784 122.820 -0.300 0.000 2.577 91 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 91 A C -0.801 176.737 177.584 -0.076 0.000 1.060 91 A CA 0.019 51.844 52.037 -0.353 0.000 0.697 91 A CB 0.801 19.378 19.000 -0.704 0.000 1.281 91 A HN 1.857 nan 8.150 nan 0.000 0.402 92 V N -1.014 118.797 119.914 -0.171 0.000 3.113 92 V HA 1.034 5.154 4.120 -0.000 0.000 0.316 92 V C -0.014 175.992 176.094 -0.146 0.000 1.125 92 V CA -0.096 62.141 62.300 -0.106 0.000 1.026 92 V CB 1.443 33.115 31.823 -0.253 0.000 1.080 92 V HN 1.925 nan 8.190 nan 0.000 0.444 100 F N 2.210 122.226 119.950 0.110 0.000 2.039 100 F HA 0.141 4.668 4.527 -0.000 0.000 0.296 100 F C 1.870 177.668 175.800 -0.002 0.000 1.119 100 F CA 1.595 59.629 58.000 0.056 0.000 1.211 100 F CB -0.223 38.804 39.000 0.046 0.000 0.956 100 F HN 0.475 nan 8.300 nan 0.000 0.496 101 A N -1.543 121.405 122.820 0.215 0.000 2.485 101 A HA 0.470 4.790 4.320 -0.000 0.000 0.292 101 A C 0.952 178.562 177.584 0.045 0.000 1.147 101 A CA 0.089 52.186 52.037 0.101 0.000 0.750 101 A CB 0.898 19.957 19.000 0.097 0.000 1.331 101 A HN 0.020 nan 8.150 nan 0.000 0.419 102 S N -0.159 115.561 115.700 0.033 0.000 2.399 102 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 102 S C 1.245 175.843 174.600 -0.005 0.000 1.063 102 S CA 1.943 60.157 58.200 0.023 0.000 1.070 102 S CB -0.772 62.441 63.200 0.022 0.000 0.904 102 S HN 1.865 nan 8.310 nan 0.000 0.456 103 A N 0.694 123.511 122.820 -0.006 0.000 2.448 103 A HA 0.460 4.780 4.320 -0.000 0.000 0.239 103 A C 0.263 177.795 177.584 -0.087 0.000 1.080 103 A CA -0.070 51.949 52.037 -0.030 0.000 0.779 103 A CB 0.024 19.024 19.000 0.001 0.000 1.026 103 A HN 0.566 nan 8.150 nan 0.000 0.499 104 L N 0.030 121.172 121.223 -0.136 0.000 2.431 104 L HA 0.500 4.840 4.340 -0.000 0.000 0.260 104 L C 0.225 176.978 176.870 -0.195 0.000 1.098 104 L CA -0.310 54.345 54.840 -0.309 0.000 0.800 104 L CB 1.492 43.189 42.059 -0.604 0.000 1.210 104 L HN 0.681 nan 8.230 nan 0.000 0.465 105 T N 0.990 115.353 114.554 -0.317 0.000 2.965 105 T HA 0.481 4.831 4.350 -0.000 0.000 0.306 105 T C -0.693 173.846 174.700 -0.268 0.000 0.991 105 T CA -0.375 61.642 62.100 -0.138 0.000 1.001 105 T CB 0.443 69.261 68.868 -0.084 0.000 0.984 105 T HN 0.070 nan 8.240 nan 0.000 0.446 106 F N 1.268 121.137 119.950 -0.135 0.000 2.380 106 F HA 0.736 5.263 4.527 -0.000 0.000 0.321 106 F C 1.258 176.993 175.800 -0.108 0.000 1.103 106 F CA -0.512 57.394 58.000 -0.157 0.000 1.067 106 F CB 0.883 39.697 39.000 -0.310 0.000 1.265 106 F HN 0.591 nan 8.300 nan 0.000 0.517 107 G N -0.651 108.219 108.800 0.117 0.000 2.509 107 G HA2 0.403 4.363 3.960 -0.000 0.000 0.328 107 G HA3 0.403 4.363 3.960 -0.000 0.000 0.328 107 G C 0.447 175.411 174.900 0.107 0.000 1.194 107 G CA -0.250 44.910 45.100 0.100 0.000 0.967 107 G HN 0.693 nan 8.290 nan 0.000 0.488 108 S N -0.679 115.085 115.700 0.107 0.000 2.407 108 S HA 0.178 4.648 4.470 -0.000 0.000 0.235 108 S C 1.498 176.250 174.600 0.254 0.000 1.036 108 S CA 1.108 59.377 58.200 0.116 0.000 1.013 108 S CB -0.889 62.377 63.200 0.110 0.000 0.820 108 S HN 2.536 nan 8.310 nan 0.000 0.476 109 G N -0.669 108.342 108.800 0.351 0.000 2.699 109 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 109 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 109 G C -0.639 174.455 174.900 0.323 0.000 1.301 109 G CA -0.513 44.915 45.100 0.546 0.000 0.816 109 G HN 0.582 nan 8.290 nan 0.000 0.595 110 T N 0.736 115.451 114.554 0.269 0.000 2.841 110 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 110 T C 0.014 174.808 174.700 0.157 0.000 1.000 110 T CA -0.507 61.707 62.100 0.190 0.000 0.977 110 T CB 1.738 70.704 68.868 0.163 0.000 0.979 110 T HN 0.677 nan 8.240 nan 0.000 0.446 111 K N 3.640 124.113 120.400 0.121 0.000 2.296 111 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 111 K C -0.435 176.223 176.600 0.096 0.000 1.088 111 K CA -0.748 55.602 56.287 0.104 0.000 0.980 111 K CB -0.383 32.168 32.500 0.086 0.000 1.430 111 K HN 0.496 nan 8.250 nan 0.000 0.441 112 V N 1.572 121.559 119.914 0.122 0.000 2.617 112 V HA 0.687 4.807 4.120 -0.000 0.000 0.298 112 V C -0.187 175.963 176.094 0.095 0.000 1.048 112 V CA -0.827 61.519 62.300 0.075 0.000 0.964 112 V CB 1.116 32.949 31.823 0.016 0.000 1.004 112 V HN 0.450 nan 8.190 nan 0.000 0.466 113 I N 3.517 124.125 120.570 0.064 0.000 2.545 113 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 113 I C -0.352 175.804 176.117 0.064 0.000 1.040 113 I CA -0.537 60.806 61.300 0.071 0.000 1.068 113 I CB 2.100 40.139 38.000 0.064 0.000 1.251 113 I HN 0.588 nan 8.210 nan 0.000 0.424 114 V N 7.566 127.535 119.914 0.093 0.000 2.275 114 V HA 0.437 4.557 4.120 -0.000 0.000 0.272 114 V C -0.705 175.474 176.094 0.142 0.000 1.028 114 V CA -0.636 61.727 62.300 0.104 0.000 0.810 114 V CB 0.645 32.545 31.823 0.128 0.000 1.043 114 V HN 0.490 nan 8.190 nan 0.000 0.453 115 L N 10.555 131.822 121.223 0.073 0.000 2.530 115 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 115 L C -1.947 174.951 176.870 0.046 0.000 1.141 115 L CA -0.746 54.121 54.840 0.046 0.000 0.905 115 L CB -0.118 41.945 42.059 0.006 0.000 1.202 115 L HN 0.471 nan 8.230 nan 0.000 0.473 116 P HA 0.278 nan 4.420 nan 0.000 0.278 116 P C -1.363 175.980 177.300 0.072 0.000 1.258 116 P CA -0.536 62.578 63.100 0.024 0.000 0.811 116 P CB 0.658 32.273 31.700 -0.142 0.000 1.063 117 Y N -0.664 119.576 120.300 -0.099 0.000 2.570 117 Y HA 0.847 5.397 4.550 -0.000 0.000 0.345 117 Y C -1.380 174.453 175.900 -0.111 0.000 1.014 117 Y CA -1.804 56.236 58.100 -0.099 0.000 1.063 117 Y CB 1.343 39.767 38.460 -0.060 0.000 1.272 117 Y HN 0.015 nan 8.280 nan 0.000 0.477 118 I N 2.149 122.558 120.570 -0.268 0.000 2.499 118 I HA 0.154 4.324 4.170 -0.000 0.000 0.288 118 I C 0.393 176.269 176.117 -0.402 0.000 1.048 118 I CA -0.860 60.222 61.300 -0.363 0.000 1.062 118 I CB 2.204 40.080 38.000 -0.207 0.000 1.238 118 I HN 0.775 nan 8.210 nan 0.000 0.426 119 Q N 4.085 123.615 119.800 -0.450 0.000 2.491 119 Q HA 0.040 4.380 4.340 -0.000 0.000 0.214 119 Q C -0.446 175.453 176.000 -0.169 0.000 0.970 119 Q CA 0.546 56.160 55.803 -0.315 0.000 0.960 119 Q CB -0.327 28.243 28.738 -0.279 0.000 0.996 119 Q HN 0.762 nan 8.270 nan 0.000 0.524 120 N N 0.011 118.623 118.700 -0.146 0.000 2.805 120 N HA 0.177 4.917 4.740 -0.000 0.000 0.216 120 N C -3.174 172.304 175.510 -0.055 0.000 1.447 120 N CA -0.982 52.019 53.050 -0.081 0.000 0.785 120 N CB 0.598 39.043 38.487 -0.071 0.000 1.458 120 N HN 0.005 nan 8.380 nan 0.000 0.547 121 P HA 0.236 nan 4.420 nan 0.000 0.276 121 P C -0.648 176.676 177.300 0.041 0.000 1.235 121 P CA 0.276 63.371 63.100 -0.008 0.000 0.772 121 P CB 1.255 32.950 31.700 -0.009 0.000 0.871 122 E N 3.862 124.105 120.200 0.072 0.000 3.786 122 E HA 0.174 4.524 4.350 -0.000 0.000 0.215 122 E C -2.049 174.662 176.600 0.184 0.000 1.188 122 E CA -1.822 54.646 56.400 0.114 0.000 1.248 122 E CB 0.516 30.276 29.700 0.100 0.000 1.260 122 E HN 0.410 nan 8.360 nan 0.000 0.426 123 P HA -0.107 nan 4.420 nan 0.000 0.237 123 P C -0.515 176.978 177.300 0.322 0.000 1.149 123 P CA 0.525 63.816 63.100 0.320 0.000 1.254 123 P CB -0.003 31.889 31.700 0.320 0.000 1.382 124 A N 3.437 126.476 122.820 0.365 0.000 2.294 124 A HA 0.714 5.033 4.320 -0.000 0.000 0.330 124 A C -0.358 177.410 177.584 0.307 0.000 1.133 124 A CA -0.574 51.634 52.037 0.285 0.000 0.836 124 A CB 1.438 20.613 19.000 0.291 0.000 1.190 124 A HN 0.271 nan 8.150 nan 0.000 0.492 125 V N 0.406 120.303 119.914 -0.029 0.000 2.925 125 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 125 V C -1.255 174.711 176.094 -0.214 0.000 1.104 125 V CA -0.410 61.965 62.300 0.124 0.000 0.954 125 V CB 1.481 33.398 31.823 0.156 0.000 1.022 125 V HN 0.883 nan 8.190 nan 0.000 0.427 126 Y N 0.571 120.986 120.300 0.192 0.000 2.829 126 Y HA 0.898 5.448 4.550 -0.000 0.000 0.322 126 Y C 0.074 176.027 175.900 0.088 0.000 1.357 126 Y CA -1.180 57.001 58.100 0.135 0.000 1.081 126 Y CB 1.669 40.200 38.460 0.118 0.000 1.339 126 Y HN 0.789 nan 8.280 nan 0.000 0.469 127 A N 0.851 123.827 122.820 0.260 0.000 2.414 127 A HA 0.904 5.224 4.320 -0.000 0.000 0.306 127 A C -2.004 175.662 177.584 0.136 0.000 1.054 127 A CA -0.558 51.569 52.037 0.149 0.000 0.724 127 A CB 1.052 20.110 19.000 0.096 0.000 1.267 127 A HN 0.541 nan 8.150 nan 0.000 0.418 128 L N 1.036 122.320 121.223 0.101 0.000 2.376 128 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 128 L C -0.212 176.694 176.870 0.060 0.000 1.013 128 L CA -0.363 54.521 54.840 0.074 0.000 0.822 128 L CB 2.347 44.443 42.059 0.062 0.000 1.388 128 L HN 0.805 nan 8.230 nan 0.000 0.413 133 P HA 0.104 nan 4.420 nan 0.000 0.296 133 P C 0.137 177.439 177.300 0.004 0.000 1.447 133 P CA 0.549 63.654 63.100 0.007 0.000 0.750 133 P CB -0.001 31.704 31.700 0.007 0.000 1.451 134 R N -2.549 117.952 120.500 0.002 0.000 2.518 134 R HA 0.261 4.601 4.340 -0.000 0.000 0.419 134 R C -0.135 176.164 176.300 -0.003 0.000 0.902 134 R CA 0.037 56.137 56.100 -0.001 0.000 1.146 134 R CB 0.494 30.792 30.300 -0.003 0.000 1.652 134 R HN -0.103 nan 8.270 nan 0.000 0.555 135 S N 1.680 117.380 115.700 -0.001 0.000 2.612 135 S HA 0.059 4.529 4.470 -0.000 0.000 0.167 135 S C -1.143 173.459 174.600 0.004 0.000 0.961 135 S CA -0.661 57.538 58.200 -0.002 0.000 1.085 135 S CB 0.378 63.572 63.200 -0.009 0.000 1.477 135 S HN 0.067 nan 8.310 nan 0.000 0.413 136 Q N 2.510 122.314 119.800 0.007 0.000 2.269 136 Q HA 0.134 4.474 4.340 -0.000 0.000 0.300 136 Q C 0.775 176.783 176.000 0.014 0.000 1.070 136 Q CA 0.878 56.687 55.803 0.011 0.000 0.957 136 Q CB 0.227 28.971 28.738 0.010 0.000 1.131 136 Q HN 0.847 nan 8.270 nan 0.000 0.377 137 D N 0.134 120.546 120.400 0.019 0.000 2.010 137 D HA -0.171 4.469 4.640 -0.000 0.000 0.171 137 D C -0.489 175.829 176.300 0.029 0.000 1.074 137 D CA 1.058 55.073 54.000 0.025 0.000 1.063 137 D CB -0.969 39.844 40.800 0.022 0.000 1.181 137 D HN 0.631 nan 8.370 nan 0.000 0.551 138 S N 1.337 117.050 115.700 0.022 0.000 2.887 138 S HA 0.216 4.686 4.470 -0.000 0.000 0.337 138 S C 0.190 174.815 174.600 0.041 0.000 1.209 138 S CA 0.859 59.072 58.200 0.022 0.000 1.186 138 S CB 0.822 64.025 63.200 0.006 0.000 0.925 138 S HN 0.307 nan 8.310 nan 0.000 0.522 139 T N 4.173 118.764 114.554 0.062 0.000 2.909 139 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 139 T C -0.879 173.884 174.700 0.104 0.000 1.002 139 T CA -0.583 61.564 62.100 0.080 0.000 1.074 139 T CB 0.555 69.478 68.868 0.091 0.000 0.984 139 T HN 0.774 nan 8.240 nan 0.000 0.495 140 L N 5.426 126.708 121.223 0.099 0.000 2.639 140 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 140 L C -1.187 175.745 176.870 0.103 0.000 0.948 140 L CA -0.615 54.298 54.840 0.122 0.000 0.912 140 L CB 0.513 42.637 42.059 0.110 0.000 1.294 140 L HN 0.731 nan 8.230 nan 0.000 0.412 141 C N 4.282 123.627 119.300 0.076 0.000 2.370 141 C HA 0.827 5.287 4.460 -0.000 0.000 0.354 141 C C -0.173 174.899 174.990 0.138 0.000 1.218 141 C CA -0.803 58.232 59.018 0.027 0.000 2.154 141 C CB 1.014 28.614 27.740 -0.233 0.000 2.391 141 C HN 0.765 nan 8.230 nan 0.000 0.540 142 L N 2.906 124.290 121.223 0.269 0.000 2.446 142 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 142 L C -0.900 176.328 176.870 0.595 0.000 0.975 142 L CA -0.278 54.786 54.840 0.373 0.000 0.848 142 L CB 0.477 42.689 42.059 0.255 0.000 1.225 142 L HN 0.782 nan 8.230 nan 0.000 0.410 143 F N 4.146 124.358 119.950 0.437 0.000 2.396 143 F HA 0.610 5.137 4.527 -0.000 0.000 0.343 143 F C 0.046 175.964 175.800 0.197 0.000 1.104 143 F CA -0.058 58.062 58.000 0.200 0.000 1.161 143 F CB 1.197 39.994 39.000 -0.339 0.000 1.146 143 F HN 0.565 nan 8.300 nan 0.000 0.522 144 T N 4.135 118.954 114.554 0.441 0.000 3.087 144 T HA 0.174 4.524 4.350 -0.000 0.000 0.351 144 T C -1.357 173.537 174.700 0.322 0.000 1.520 144 T CA -0.591 61.705 62.100 0.327 0.000 1.111 144 T CB 0.818 69.839 68.868 0.255 0.000 1.353 144 T HN 0.735 nan 8.240 nan 0.000 0.481 145 D N 1.601 122.128 120.400 0.212 0.000 2.914 145 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 145 D C -0.299 176.066 176.300 0.109 0.000 1.112 145 D CA 1.208 55.261 54.000 0.087 0.000 0.778 145 D CB -1.963 38.902 40.800 0.108 0.000 1.095 145 D HN 0.532 nan 8.370 nan 0.000 0.436 146 F N -1.325 118.489 119.950 -0.226 0.000 2.523 146 F HA 0.544 5.071 4.527 -0.000 0.000 0.329 146 F C 0.582 176.285 175.800 -0.162 0.000 1.061 146 F CA -1.409 56.463 58.000 -0.212 0.000 0.967 146 F CB 0.972 39.700 39.000 -0.453 0.000 1.218 146 F HN -0.287 nan 8.300 nan 0.000 0.480 147 D N 1.547 121.927 120.400 -0.034 0.000 2.412 147 D HA -0.009 4.631 4.640 -0.000 0.000 0.257 147 D C 0.869 177.085 176.300 -0.141 0.000 1.217 147 D CA 0.370 54.318 54.000 -0.086 0.000 0.897 147 D CB 1.334 42.144 40.800 0.017 0.000 1.132 147 D HN 0.705 nan 8.370 nan 0.000 0.493 148 S N 3.151 118.720 115.700 -0.219 0.000 2.493 148 S HA -0.167 4.303 4.470 -0.000 0.000 0.243 148 S C 1.533 176.104 174.600 -0.049 0.000 0.991 148 S CA 0.646 58.733 58.200 -0.188 0.000 0.957 148 S CB 0.069 63.178 63.200 -0.153 0.000 0.756 148 S HN 0.572 nan 8.310 nan 0.000 0.521 149 Q N 0.219 120.014 119.800 -0.009 0.000 2.482 149 Q HA 0.241 4.581 4.340 -0.000 0.000 0.209 149 Q C 0.579 176.612 176.000 0.054 0.000 0.961 149 Q CA 0.225 56.042 55.803 0.023 0.000 0.945 149 Q CB -0.197 28.555 28.738 0.024 0.000 1.012 149 Q HN 0.582 nan 8.270 nan 0.000 0.515 150 I N 2.272 122.897 120.570 0.092 0.000 2.437 150 I HA 0.122 4.292 4.170 -0.000 0.000 0.298 150 I C -0.568 175.645 176.117 0.161 0.000 0.984 150 I CA -0.781 60.599 61.300 0.134 0.000 1.214 150 I CB 1.124 39.240 38.000 0.194 0.000 1.365 150 I HN 0.040 nan 8.210 nan 0.000 0.469 151 N N 7.586 126.362 118.700 0.126 0.000 2.439 151 N HA 0.125 4.865 4.740 -0.000 0.000 0.249 151 N C -0.777 174.810 175.510 0.128 0.000 1.003 151 N CA -0.525 52.598 53.050 0.122 0.000 0.942 151 N CB 1.574 40.111 38.487 0.084 0.000 1.115 151 N HN 0.315 nan 8.380 nan 0.000 0.505 152 V N 3.804 123.814 119.914 0.160 0.000 2.539 152 V HA 0.006 4.126 4.120 -0.000 0.000 0.300 152 V C -1.390 174.759 176.094 0.091 0.000 1.019 152 V CA -0.733 61.639 62.300 0.120 0.000 1.160 152 V CB -0.543 31.366 31.823 0.143 0.000 0.901 152 V HN 0.675 nan 8.190 nan 0.000 0.481 153 P HA 0.110 nan 4.420 nan 0.000 0.265 153 P C -0.269 177.089 177.300 0.097 0.000 1.187 153 P CA 0.149 63.291 63.100 0.070 0.000 0.766 153 P CB 0.835 32.568 31.700 0.055 0.000 0.820 154 K N 0.572 121.023 120.400 0.085 0.000 2.526 154 K HA 0.595 4.915 4.320 -0.000 0.000 0.256 154 K C 0.403 177.053 176.600 0.083 0.000 1.035 154 K CA -0.614 55.728 56.287 0.091 0.000 1.011 154 K CB 0.537 33.093 32.500 0.092 0.000 1.343 154 K HN 0.383 nan 8.250 nan 0.000 0.510 155 T N -0.229 114.378 114.554 0.087 0.000 2.906 155 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 155 T C -0.767 173.952 174.700 0.032 0.000 1.075 155 T CA -0.733 61.398 62.100 0.052 0.000 1.005 155 T CB 0.834 69.715 68.868 0.022 0.000 1.136 155 T HN 0.504 nan 8.240 nan 0.000 0.498 156 M N 2.581 122.182 119.600 0.001 0.000 3.181 156 M HA 0.375 4.855 4.480 -0.000 0.000 0.422 156 M C -0.370 175.904 176.300 -0.044 0.000 1.481 156 M CA -0.358 54.931 55.300 -0.018 0.000 0.783 156 M CB 0.739 33.340 32.600 0.000 0.000 1.437 156 M HN 0.564 nan 8.290 nan 0.000 0.505 157 E N 0.903 121.062 120.200 -0.069 0.000 2.272 157 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 157 E C -0.925 175.608 176.600 -0.112 0.000 0.877 157 E CA -0.358 55.990 56.400 -0.088 0.000 0.755 157 E CB 1.976 31.617 29.700 -0.099 0.000 1.192 157 E HN 0.123 nan 8.360 nan 0.000 0.422 158 S N 1.448 117.089 115.700 -0.098 0.000 2.576 158 S HA 0.335 4.805 4.470 -0.000 0.000 0.272 158 S C 0.718 175.292 174.600 -0.044 0.000 1.352 158 S CA 0.579 58.730 58.200 -0.081 0.000 1.021 158 S CB 0.837 64.002 63.200 -0.059 0.000 0.887 158 S HN 0.922 nan 8.310 nan 0.000 0.542 159 G N 1.458 110.284 108.800 0.043 0.000 2.356 159 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.296 159 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.296 159 G C -0.034 174.953 174.900 0.145 0.000 1.022 159 G CA 0.354 45.553 45.100 0.166 0.000 0.961 159 G HN 0.877 nan 8.290 nan 0.000 0.510 160 T N -0.781 113.764 114.554 -0.015 0.000 4.445 160 T HA 0.394 4.744 4.350 -0.000 0.000 0.365 160 T C -0.939 173.496 174.700 -0.442 0.000 0.885 160 T CA -0.551 61.358 62.100 -0.320 0.000 0.987 160 T CB 0.703 69.460 68.868 -0.184 0.000 1.150 160 T HN 0.490 nan 8.240 nan 0.000 0.464 161 F N 2.682 121.869 119.950 -1.271 0.000 2.620 161 F HA 0.784 5.311 4.527 0.000 0.000 0.320 161 F C -1.242 174.050 175.800 -0.847 0.000 1.069 161 F CA -1.723 55.699 58.000 -0.963 0.000 0.953 161 F CB 1.535 39.925 39.000 -1.016 0.000 1.322 161 F HN 0.376 nan 8.300 nan 0.000 0.479 162 I N 2.515 122.881 120.570 -0.341 0.000 2.503 162 I HA 0.143 4.313 4.170 -0.000 0.000 0.282 162 I C -0.374 175.540 176.117 -0.337 0.000 1.059 162 I CA -0.716 60.427 61.300 -0.262 0.000 1.081 162 I CB 1.873 39.857 38.000 -0.027 0.000 1.210 162 I HN 0.482 nan 8.210 nan 0.000 0.450 163 T N 0.767 115.178 114.554 -0.238 0.000 2.867 163 T HA 0.032 4.382 4.350 -0.000 0.000 0.297 163 T C 0.163 174.837 174.700 -0.042 0.000 0.989 163 T CA -0.351 61.655 62.100 -0.158 0.000 1.159 163 T CB 1.031 69.899 68.868 -0.001 0.000 0.928 163 T HN 0.498 nan 8.240 nan 0.000 0.538 164 D N 2.161 122.537 120.400 -0.041 0.000 2.368 164 D HA 0.230 4.870 4.640 -0.000 0.000 0.240 164 D C 0.680 177.031 176.300 0.085 0.000 1.169 164 D CA -0.037 53.985 54.000 0.037 0.000 0.906 164 D CB 0.759 41.579 40.800 0.033 0.000 1.187 164 D HN 0.987 nan 8.370 nan 0.000 0.435 165 A N 1.926 124.823 122.820 0.128 0.000 2.583 165 A HA 0.158 4.478 4.320 -0.000 0.000 0.249 165 A C 0.440 178.079 177.584 0.091 0.000 1.035 165 A CA 0.753 52.878 52.037 0.147 0.000 0.777 165 A CB -0.468 18.613 19.000 0.136 0.000 0.942 165 A HN 0.488 nan 8.150 nan 0.000 0.516 166 T N 0.814 115.423 114.554 0.091 0.000 2.841 166 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 166 T C -0.408 174.334 174.700 0.071 0.000 0.991 166 T CA -0.724 61.427 62.100 0.084 0.000 0.966 166 T CB 0.957 69.878 68.868 0.088 0.000 0.962 166 T HN 0.679 nan 8.240 nan 0.000 0.438 167 V N 4.217 124.193 119.914 0.104 0.000 2.775 167 V HA 0.573 4.693 4.120 -0.000 0.000 0.299 167 V C 0.047 176.214 176.094 0.123 0.000 1.062 167 V CA -0.705 61.650 62.300 0.092 0.000 1.063 167 V CB 0.963 32.915 31.823 0.214 0.000 0.994 167 V HN 0.875 nan 8.190 nan 0.000 0.483 168 L N 3.214 124.433 121.223 -0.006 0.000 2.371 168 L HA 0.777 5.117 4.340 -0.000 0.000 0.262 168 L C -1.013 175.767 176.870 -0.150 0.000 1.006 168 L CA -0.227 54.610 54.840 -0.004 0.000 0.818 168 L CB 2.142 44.196 42.059 -0.009 0.000 1.354 168 L HN 0.882 nan 8.230 nan 0.000 0.415 169 D N 3.629 123.964 120.400 -0.108 0.000 2.990 169 D HA 0.381 5.021 4.640 -0.000 0.000 0.227 169 D C -1.373 174.878 176.300 -0.081 0.000 1.249 169 D CA -0.286 53.593 54.000 -0.202 0.000 0.891 169 D CB 1.599 42.144 40.800 -0.425 0.000 1.647 169 D HN 0.555 nan 8.370 nan 0.000 0.530 170 M N 1.990 121.537 119.600 -0.088 0.000 2.573 170 M HA 0.278 4.758 4.480 -0.000 0.000 0.309 170 M C 1.259 177.533 176.300 -0.044 0.000 1.202 170 M CA -0.744 54.527 55.300 -0.050 0.000 0.975 170 M CB 1.832 34.401 32.600 -0.052 0.000 1.600 170 M HN 0.236 nan 8.290 nan 0.000 0.479 171 K N 0.786 121.171 120.400 -0.025 0.000 2.664 171 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 171 K C -0.419 176.163 176.600 -0.030 0.000 1.028 171 K CA 0.056 56.332 56.287 -0.020 0.000 1.005 171 K CB -0.111 32.382 32.500 -0.010 0.000 0.815 171 K HN 0.639 nan 8.250 nan 0.000 0.496 172 A N 1.358 124.152 122.820 -0.044 0.000 2.288 172 A HA 0.206 4.526 4.320 -0.000 0.000 0.320 172 A C 0.990 178.536 177.584 -0.063 0.000 1.217 172 A CA -0.761 51.246 52.037 -0.049 0.000 0.840 172 A CB 0.805 19.776 19.000 -0.049 0.000 1.179 172 A HN 0.336 nan 8.150 nan 0.000 0.504 173 M N 1.242 120.808 119.600 -0.056 0.000 4.668 173 M HA -0.238 4.242 4.480 -0.000 0.000 0.301 173 M C 0.569 176.817 176.300 -0.086 0.000 0.899 173 M CA 2.538 57.800 55.300 -0.063 0.000 0.992 173 M CB -0.504 32.063 32.600 -0.054 0.000 1.334 173 M HN 0.793 nan 8.290 nan 0.000 0.716 174 D N 0.724 121.067 120.400 -0.094 0.000 2.889 174 D HA 0.130 4.770 4.640 -0.000 0.000 0.243 174 D C 0.678 176.898 176.300 -0.133 0.000 1.270 174 D CA 0.576 54.502 54.000 -0.122 0.000 0.838 174 D CB -0.147 40.576 40.800 -0.130 0.000 1.040 174 D HN 0.498 nan 8.370 nan 0.000 0.480 175 S N -0.474 115.146 115.700 -0.134 0.000 2.634 175 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 175 S C 0.715 175.207 174.600 -0.179 0.000 0.952 175 S CA -0.481 57.639 58.200 -0.133 0.000 0.930 175 S CB -0.105 63.033 63.200 -0.104 0.000 0.780 175 S HN 0.072 nan 8.310 nan 0.000 0.498 176 K N 2.717 122.971 120.400 -0.242 0.000 2.395 176 K HA 0.221 4.541 4.320 -0.000 0.000 0.283 176 K C -0.188 176.268 176.600 -0.241 0.000 1.068 176 K CA 0.036 56.126 56.287 -0.329 0.000 1.039 176 K CB 0.372 32.609 32.500 -0.438 0.000 0.924 176 K HN 0.314 nan 8.250 nan 0.000 0.468 177 S N 2.567 118.149 115.700 -0.196 0.000 2.767 177 S HA 0.405 4.875 4.470 -0.000 0.000 0.300 177 S C -0.387 174.117 174.600 -0.161 0.000 1.123 177 S CA -1.081 57.031 58.200 -0.146 0.000 0.992 177 S CB 0.996 64.147 63.200 -0.083 0.000 1.138 177 S HN 0.532 nan 8.310 nan 0.000 0.550 178 N N -0.785 117.827 118.700 -0.146 0.000 2.265 178 N HA 0.709 5.449 4.740 -0.000 0.000 0.300 178 N C -0.843 174.708 175.510 0.068 0.000 1.148 178 N CA -0.716 52.228 53.050 -0.177 0.000 0.772 178 N CB 1.826 39.900 38.487 -0.690 0.000 1.434 178 N HN 0.798 nan 8.380 nan 0.000 0.481 179 G N -0.760 108.115 108.800 0.123 0.000 2.732 179 G HA2 0.711 4.671 3.960 -0.000 0.000 0.295 179 G HA3 0.711 4.671 3.960 -0.000 0.000 0.295 179 G C -1.573 173.465 174.900 0.230 0.000 1.456 179 G CA -0.640 44.577 45.100 0.195 0.000 1.050 179 G HN 0.642 nan 8.290 nan 0.000 0.525 180 A N 2.727 125.711 122.820 0.274 0.000 2.375 180 A HA 0.796 5.116 4.320 -0.000 0.000 0.295 180 A C -0.631 177.144 177.584 0.318 0.000 1.066 180 A CA -0.509 51.691 52.037 0.273 0.000 0.722 180 A CB 0.942 20.115 19.000 0.288 0.000 1.206 180 A HN 0.663 nan 8.150 nan 0.000 0.435 181 I N 1.478 122.186 120.570 0.231 0.000 2.525 181 I HA 0.700 4.870 4.170 -0.000 0.000 0.301 181 I C 0.416 176.629 176.117 0.160 0.000 0.992 181 I CA -0.501 60.938 61.300 0.232 0.000 1.162 181 I CB 2.149 40.291 38.000 0.237 0.000 1.332 181 I HN 0.762 nan 8.210 nan 0.000 0.458 182 A N 5.596 128.485 122.820 0.114 0.000 2.466 182 A HA 0.595 4.914 4.320 -0.000 0.000 0.284 182 A C -1.484 176.110 177.584 0.015 0.000 1.049 182 A CA -0.489 51.507 52.037 -0.067 0.000 0.760 182 A CB 0.616 19.509 19.000 -0.177 0.000 1.274 182 A HN 0.763 nan 8.150 nan 0.000 0.412 183 W N 1.607 122.930 121.300 0.038 0.000 2.804 183 W HA 0.893 5.553 4.660 -0.000 0.000 0.352 183 W C -0.292 176.248 176.519 0.035 0.000 1.153 183 W CA -1.060 56.304 57.345 0.031 0.000 1.119 183 W CB 1.259 30.750 29.460 0.051 0.000 1.448 183 W HN 1.074 nan 8.180 nan 0.000 0.600 184 S N 0.536 116.474 115.700 0.397 0.000 2.560 184 S HA 0.154 4.624 4.470 -0.000 0.000 0.283 184 S C -0.368 174.353 174.600 0.201 0.000 1.141 184 S CA -0.517 57.812 58.200 0.216 0.000 0.902 184 S CB 0.437 63.662 63.200 0.041 0.000 1.104 184 S HN 0.787 nan 8.310 nan 0.000 0.454 185 N N 3.606 122.390 118.700 0.140 0.000 2.235 185 N HA 0.020 4.760 4.740 -0.000 0.000 0.209 185 N C 0.081 175.590 175.510 -0.002 0.000 1.122 185 N CA -0.335 52.760 53.050 0.075 0.000 0.845 185 N CB 0.244 38.773 38.487 0.070 0.000 1.004 185 N HN 0.702 nan 8.380 nan 0.000 0.499 186 Q N 2.380 122.127 119.800 -0.088 0.000 2.359 186 Q HA 0.003 4.343 4.340 -0.000 0.000 0.249 186 Q C 0.752 176.727 176.000 -0.043 0.000 1.181 186 Q CA 0.314 56.013 55.803 -0.173 0.000 0.897 186 Q CB 0.234 28.652 28.738 -0.534 0.000 1.424 186 Q HN 0.428 nan 8.270 nan 0.000 0.478 187 T N 0.224 114.778 114.554 -0.002 0.000 2.034 187 T HA -0.374 3.976 4.350 -0.000 0.000 0.116 187 T C 0.663 175.417 174.700 0.091 0.000 1.803 187 T CA 1.761 63.886 62.100 0.042 0.000 0.811 187 T CB -1.009 67.884 68.868 0.042 0.000 0.788 187 T HN 0.527 nan 8.240 nan 0.000 0.415 188 S N 1.139 116.925 115.700 0.144 0.000 2.448 188 S HA 0.624 5.094 4.470 -0.000 0.000 0.320 188 S C -1.656 173.160 174.600 0.360 0.000 1.071 188 S CA -0.864 57.440 58.200 0.174 0.000 1.113 188 S CB -0.204 63.063 63.200 0.112 0.000 0.972 188 S HN 0.460 nan 8.310 nan 0.000 0.465 189 F N 2.924 122.871 119.950 -0.005 0.000 2.787 189 F HA 0.294 4.821 4.527 0.000 0.000 0.340 189 F C 0.152 175.935 175.800 -0.029 0.000 1.232 189 F CA -0.489 57.500 58.000 -0.018 0.000 1.051 189 F CB 2.026 41.016 39.000 -0.017 0.000 1.330 189 F HN 0.431 nan 8.300 nan 0.000 0.522 190 T N 3.854 118.310 114.554 -0.164 0.000 2.771 190 T HA 0.221 4.571 4.350 -0.000 0.000 0.291 190 T C 1.434 176.033 174.700 -0.169 0.000 0.954 190 T CA -0.246 61.778 62.100 -0.128 0.000 1.045 190 T CB 0.470 69.258 68.868 -0.134 0.000 0.917 190 T HN 0.848 nan 8.240 nan 0.000 0.484 191 C N 4.080 123.303 119.300 -0.128 0.000 2.320 191 C HA -0.239 4.221 4.460 -0.000 0.000 0.266 191 C C 2.996 177.862 174.990 -0.207 0.000 1.119 191 C CA 1.429 60.322 59.018 -0.209 0.000 1.813 191 C CB -1.114 26.519 27.740 -0.180 0.000 2.057 191 C HN 0.946 nan 8.230 nan 0.000 0.433 192 Q N 1.238 120.950 119.800 -0.147 0.000 2.268 192 Q HA -0.255 4.085 4.340 -0.000 0.000 0.213 192 Q C 1.271 177.192 176.000 -0.132 0.000 0.995 192 Q CA 2.344 58.076 55.803 -0.118 0.000 0.901 192 Q CB -0.960 27.706 28.738 -0.121 0.000 0.921 192 Q HN 0.710 nan 8.270 nan 0.000 0.421 193 D N 0.412 120.684 120.400 -0.214 0.000 2.162 193 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 193 D C 2.031 178.262 176.300 -0.115 0.000 0.967 193 D CA 0.634 54.483 54.000 -0.252 0.000 0.840 193 D CB -0.243 40.191 40.800 -0.610 0.000 0.972 193 D HN 0.313 nan 8.370 nan 0.000 0.482 194 I N -0.231 120.281 120.570 -0.097 0.000 2.277 194 I HA -0.034 4.136 4.170 -0.000 0.000 0.243 194 I C 0.884 177.040 176.117 0.065 0.000 1.094 194 I CA 0.877 62.162 61.300 -0.025 0.000 1.393 194 I CB -0.408 37.504 38.000 -0.146 0.000 1.078 194 I HN -0.163 nan 8.210 nan 0.000 0.417 195 F N 2.319 122.188 119.950 -0.136 0.000 2.783 195 F HA 0.079 4.606 4.527 -0.000 0.000 0.338 195 F C 1.860 177.547 175.800 -0.190 0.000 1.178 195 F CA -0.430 57.434 58.000 -0.226 0.000 1.343 195 F CB -0.326 38.457 39.000 -0.362 0.000 1.496 195 F HN 0.192 nan 8.300 nan 0.000 0.583 196 K N 1.595 122.030 120.400 0.059 0.000 2.117 196 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 196 K C -0.221 176.361 176.600 -0.030 0.000 1.053 196 K CA 1.893 58.179 56.287 -0.001 0.000 0.935 196 K CB 0.077 32.585 32.500 0.012 0.000 0.719 196 K HN 0.459 nan 8.250 nan 0.000 0.460 197 E N 0.129 120.301 120.200 -0.047 0.000 2.642 197 E HA 0.118 4.468 4.350 -0.000 0.000 0.284 197 E C -1.080 175.449 176.600 -0.118 0.000 1.039 197 E CA -0.431 55.928 56.400 -0.068 0.000 0.777 197 E CB 1.850 31.527 29.700 -0.038 0.000 1.473 197 E HN 0.391 nan 8.360 nan 0.000 0.388 204 A N 0.537 123.301 122.820 -0.094 0.000 1.446 204 A HA -0.035 4.285 4.320 -0.000 0.000 0.246 204 A C -0.317 177.170 177.584 -0.161 0.000 0.985 204 A CA 0.984 52.924 52.037 -0.163 0.000 0.553 204 A CB -1.135 17.824 19.000 -0.069 0.000 1.493 204 A HN 0.619 nan 8.150 nan 0.000 0.195 205 T N 4.037 118.444 114.554 -0.245 0.000 3.504 205 T HA 0.449 4.799 4.350 -0.000 0.000 0.286 205 T C -0.208 174.375 174.700 -0.194 0.000 1.530 205 T CA -0.218 61.779 62.100 -0.172 0.000 1.652 205 T CB -0.280 68.519 68.868 -0.115 0.000 0.895 205 T HN 0.530 nan 8.240 nan 0.000 0.674 206 Y N 2.285 122.456 120.300 -0.215 0.000 2.904 206 Y HA 0.110 4.659 4.550 -0.000 0.000 0.336 206 Y C -1.735 174.105 175.900 -0.101 0.000 1.263 206 Y CA -1.328 56.677 58.100 -0.159 0.000 1.547 206 Y CB -0.363 37.975 38.460 -0.205 0.000 1.272 206 Y HN 0.297 nan 8.280 nan 0.000 0.596 207 P HA -0.024 nan 4.420 nan 0.000 0.267 207 P C 0.538 177.885 177.300 0.078 0.000 1.209 207 P CA 0.181 63.312 63.100 0.051 0.000 0.763 207 P CB 1.089 32.810 31.700 0.036 0.000 0.816 208 S N 2.154 117.892 115.700 0.062 0.000 2.493 208 S HA -0.106 4.364 4.470 -0.000 0.000 0.243 208 S C 1.059 175.696 174.600 0.061 0.000 0.991 208 S CA 0.591 58.834 58.200 0.072 0.000 0.957 208 S CB -0.476 62.757 63.200 0.055 0.000 0.756 208 S HN 0.531 nan 8.310 nan 0.000 0.521 209 S N 2.166 117.896 115.700 0.050 0.000 2.457 209 S HA 0.053 4.523 4.470 -0.000 0.000 0.294 209 S C -0.344 174.287 174.600 0.051 0.000 1.201 209 S CA -0.590 57.636 58.200 0.042 0.000 1.112 209 S CB -0.221 62.998 63.200 0.032 0.000 1.018 209 S HN 0.492 nan 8.310 nan 0.000 0.511 210 D N 3.909 124.336 120.400 0.045 0.000 2.450 210 D HA 0.047 4.687 4.640 -0.000 0.000 0.247 210 D C 0.532 176.855 176.300 0.039 0.000 1.162 210 D CA -0.198 53.828 54.000 0.044 0.000 0.879 210 D CB 0.632 41.453 40.800 0.035 0.000 1.163 210 D HN 0.459 nan 8.370 nan 0.000 0.472 211 V N 3.497 123.436 119.914 0.043 0.000 2.539 211 V HA 0.149 4.269 4.120 -0.000 0.000 0.300 211 V C -1.789 174.322 176.094 0.027 0.000 1.019 211 V CA -1.462 60.861 62.300 0.038 0.000 1.160 211 V CB -0.587 31.259 31.823 0.038 0.000 0.901 211 V HN 0.589 nan 8.190 nan 0.000 0.481 212 P HA -0.029 nan 4.420 nan 0.000 0.265 212 P C 0.652 177.962 177.300 0.017 0.000 1.167 212 P CA -0.056 63.056 63.100 0.019 0.000 0.760 212 P CB 0.070 31.780 31.700 0.016 0.000 0.783 213 C N 0.000 119.308 119.300 0.014 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.025 59.018 0.012 0.000 1.963 213 C CB 0.000 27.746 27.740 0.010 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568