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 1wx0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 E N 4.162 124.389 120.200 0.044 0.000 2.373 2 E HA 0.457 4.807 4.350 -0.000 0.000 0.267 2 E C -1.199 175.470 176.600 0.115 0.000 1.032 2 E CA -0.206 56.263 56.400 0.116 0.000 0.889 2 E CB 1.035 30.844 29.700 0.182 0.000 0.984 2 E HN 0.507 nan 8.360 nan 0.000 0.425 3 L N 3.353 124.721 121.223 0.241 0.000 2.322 3 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 3 L C -0.883 176.321 176.870 0.557 0.000 1.014 3 L CA -0.879 54.130 54.840 0.281 0.000 0.815 3 L CB 0.381 42.609 42.059 0.281 0.000 1.247 3 L HN 0.431 nan 8.230 nan 0.000 0.421 4 Y N 2.580 122.966 120.300 0.144 0.000 2.562 4 Y HA 0.559 5.109 4.550 -0.000 0.000 0.343 4 Y C -0.176 175.854 175.900 0.217 0.000 1.025 4 Y CA -1.238 56.936 58.100 0.123 0.000 1.082 4 Y CB 2.042 40.507 38.460 0.008 0.000 1.264 4 Y HN 0.364 nan 8.280 nan 0.000 0.478 5 L N 2.596 123.974 121.223 0.257 0.000 2.307 5 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 5 L C -0.211 176.722 176.870 0.105 0.000 1.023 5 L CA -0.498 54.450 54.840 0.181 0.000 0.810 5 L CB 1.118 43.179 42.059 0.002 0.000 1.231 5 L HN 0.624 nan 8.230 nan 0.000 0.423 6 D N 3.397 123.857 120.400 0.100 0.000 2.500 6 D HA 0.218 4.858 4.640 -0.000 0.000 0.219 6 D C -0.629 175.697 176.300 0.044 0.000 1.137 6 D CA 0.305 54.337 54.000 0.054 0.000 0.946 6 D CB 0.768 41.584 40.800 0.027 0.000 1.022 6 D HN 0.522 nan 8.370 nan 0.000 0.518 7 T N 0.458 115.025 114.554 0.023 0.000 2.686 7 T HA 0.500 4.850 4.350 -0.000 0.000 0.308 7 T C -0.930 173.768 174.700 -0.005 0.000 1.667 7 T CA 0.118 62.224 62.100 0.010 0.000 0.987 7 T CB 1.023 69.889 68.868 -0.003 0.000 1.652 7 T HN 0.096 nan 8.240 nan 0.000 0.496 8 A N 0.970 123.790 122.820 -0.001 0.000 2.508 8 A HA 0.568 4.888 4.320 -0.000 0.000 0.250 8 A C 0.815 178.435 177.584 0.059 0.000 1.208 8 A CA 0.494 52.550 52.037 0.033 0.000 0.960 8 A CB 0.088 19.092 19.000 0.007 0.000 1.099 8 A HN 0.856 nan 8.150 nan 0.000 0.542 9 S N 0.501 116.184 115.700 -0.028 0.000 2.465 9 S HA 0.334 4.804 4.470 -0.000 0.000 0.280 9 S C 1.016 175.544 174.600 -0.120 0.000 1.232 9 S CA -0.452 57.704 58.200 -0.073 0.000 1.066 9 S CB -0.115 63.013 63.200 -0.120 0.000 0.929 9 S HN 0.399 nan 8.310 nan 0.000 0.494 10 L N 4.209 125.351 121.223 -0.134 0.000 2.291 10 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 10 L C 2.565 179.323 176.870 -0.186 0.000 1.120 10 L CA 1.023 55.746 54.840 -0.195 0.000 0.799 10 L CB -0.220 41.689 42.059 -0.250 0.000 0.925 10 L HN 0.745 nan 8.230 nan 0.000 0.446 11 E N 0.363 120.457 120.200 -0.177 0.000 2.076 11 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 11 E C 1.882 178.339 176.600 -0.238 0.000 0.979 11 E CA 0.821 57.112 56.400 -0.182 0.000 0.807 11 E CB 0.181 29.784 29.700 -0.162 0.000 0.761 11 E HN 0.495 nan 8.360 nan 0.000 0.454 12 E N 0.551 120.572 120.200 -0.299 0.000 2.051 12 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 12 E C 2.244 178.664 176.600 -0.299 0.000 0.991 12 E CA 1.199 57.345 56.400 -0.422 0.000 0.799 12 E CB -0.104 29.316 29.700 -0.466 0.000 0.748 12 E HN 0.353 nan 8.360 nan 0.000 0.449 13 I N 0.719 121.139 120.570 -0.250 0.000 2.208 13 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 13 I C 2.558 178.516 176.117 -0.264 0.000 1.097 13 I CA 1.208 62.357 61.300 -0.251 0.000 1.363 13 I CB -0.205 37.667 38.000 -0.213 0.000 1.051 13 I HN 0.002 nan 8.210 nan 0.000 0.413 14 R N 0.392 120.755 120.500 -0.228 0.000 2.092 14 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 14 R C 2.280 178.451 176.300 -0.216 0.000 1.119 14 R CA 1.273 57.255 56.100 -0.196 0.000 0.970 14 R CB -0.194 30.013 30.300 -0.156 0.000 0.864 14 R HN 0.383 nan 8.270 nan 0.000 0.440 15 E N 0.357 120.406 120.200 -0.251 0.000 2.051 15 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 15 E C 1.568 177.823 176.600 -0.575 0.000 0.991 15 E CA 1.167 57.400 56.400 -0.278 0.000 0.799 15 E CB 0.152 29.730 29.700 -0.205 0.000 0.748 15 E HN 0.173 nan 8.360 nan 0.000 0.449 16 I N 1.039 121.169 120.570 -0.733 0.000 2.353 16 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 16 I C 2.550 178.311 176.117 -0.593 0.000 1.119 16 I CA 1.032 61.676 61.300 -1.093 0.000 1.417 16 I CB -1.588 35.709 38.000 -1.173 0.000 1.078 16 I HN 0.107 nan 8.210 nan 0.000 0.421 17 A N 1.056 123.651 122.820 -0.376 0.000 2.019 17 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 17 A C 2.459 179.981 177.584 -0.104 0.000 1.164 17 A CA 1.575 53.490 52.037 -0.202 0.000 0.644 17 A CB -0.549 18.345 19.000 -0.177 0.000 0.805 17 A HN 0.398 nan 8.150 nan 0.000 0.449 18 A N -1.767 120.984 122.820 -0.114 0.000 2.119 18 A HA -0.014 4.305 4.320 -0.000 0.000 0.217 18 A C 1.649 179.359 177.584 0.209 0.000 1.153 18 A CA 0.928 52.981 52.037 0.027 0.000 0.692 18 A CB -0.611 18.409 19.000 0.032 0.000 0.799 18 A HN 0.725 nan 8.150 nan 0.000 0.458 19 W N -0.963 120.314 121.300 -0.038 0.000 2.770 19 W HA 0.314 4.974 4.660 -0.000 0.000 0.256 19 W C 1.641 178.160 176.519 -0.000 0.000 1.291 19 W CA 0.323 57.660 57.345 -0.012 0.000 1.396 19 W CB -0.903 28.556 29.460 -0.001 0.000 1.114 19 W HN 0.591 nan 8.180 nan 0.000 0.637 20 G N 0.364 109.282 108.800 0.196 0.000 2.137 20 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 20 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 20 G C 0.531 175.513 174.900 0.137 0.000 1.002 20 G CA 0.532 45.704 45.100 0.120 0.000 0.702 20 G HN 0.587 nan 8.290 nan 0.000 0.515 21 V N -3.191 116.831 119.914 0.179 0.000 3.477 21 V HA 0.665 4.785 4.120 -0.000 0.000 0.297 21 V C 0.826 177.034 176.094 0.190 0.000 1.433 21 V CA 0.164 62.595 62.300 0.218 0.000 1.052 21 V CB 0.625 32.668 31.823 0.367 0.000 0.895 21 V HN 0.478 nan 8.190 nan 0.000 0.438 22 L N 1.757 123.017 121.223 0.062 0.000 2.283 22 L HA 0.529 4.869 4.340 -0.000 0.000 0.287 22 L C 1.144 178.012 176.870 -0.003 0.000 1.073 22 L CA 0.802 55.643 54.840 0.002 0.000 0.822 22 L CB 1.103 43.061 42.059 -0.168 0.000 1.186 22 L HN 0.209 nan 8.230 nan 0.000 0.436 23 S N 2.477 118.208 115.700 0.051 0.000 2.517 23 S HA 0.576 5.046 4.470 -0.000 0.000 0.214 23 S C 0.517 174.927 174.600 -0.317 0.000 0.991 23 S CA 0.304 58.510 58.200 0.009 0.000 0.906 23 S CB 0.289 63.625 63.200 0.227 0.000 0.789 23 S HN 0.904 nan 8.310 nan 0.000 0.513 24 G N 0.079 108.471 108.800 -0.680 0.000 2.349 24 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 24 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 24 G C -2.083 172.283 174.900 -0.891 0.000 1.380 24 G CA -0.507 43.895 45.100 -1.163 0.000 0.811 24 G HN 0.051 nan 8.290 nan 0.000 0.519 25 V N 0.056 119.601 119.914 -0.615 0.000 2.925 25 V HA 0.834 4.953 4.120 -0.000 0.000 0.311 25 V C -0.198 175.846 176.094 -0.084 0.000 1.104 25 V CA -0.196 61.964 62.300 -0.235 0.000 0.954 25 V CB 2.370 34.083 31.823 -0.184 0.000 1.022 25 V HN 1.425 nan 8.190 nan 0.000 0.427 26 T N -0.447 114.118 114.554 0.019 0.000 2.812 26 T HA 0.770 5.120 4.350 -0.000 0.000 0.282 26 T C -0.366 174.347 174.700 0.022 0.000 0.990 26 T CA -0.413 61.709 62.100 0.036 0.000 0.960 26 T CB 1.529 70.431 68.868 0.057 0.000 0.948 26 T HN 0.930 nan 8.240 nan 0.000 0.438 27 T N 0.435 115.004 114.554 0.025 0.000 2.926 27 T HA 0.850 5.200 4.350 -0.000 0.000 0.289 27 T C -0.819 173.925 174.700 0.074 0.000 1.054 27 T CA -0.937 61.188 62.100 0.041 0.000 1.015 27 T CB 1.663 70.547 68.868 0.027 0.000 1.167 27 T HN 0.982 nan 8.240 nan 0.000 0.526 28 N N -1.180 117.576 118.700 0.093 0.000 2.598 28 N HA 0.453 5.192 4.740 -0.000 0.000 0.263 28 N C -2.870 172.721 175.510 0.133 0.000 1.254 28 N CA -1.808 51.310 53.050 0.113 0.000 0.863 28 N CB 1.074 39.621 38.487 0.100 0.000 1.586 28 N HN 0.233 nan 8.380 nan 0.000 0.491 29 P HA -0.300 nan 4.420 nan 0.000 0.218 29 P C 1.295 178.660 177.300 0.109 0.000 1.165 29 P CA 2.791 65.970 63.100 0.131 0.000 0.922 29 P CB -0.038 31.698 31.700 0.060 0.000 0.794 30 T N -1.797 112.804 114.554 0.079 0.000 2.803 30 T HA -0.149 4.200 4.350 -0.000 0.000 0.269 30 T C 1.732 176.475 174.700 0.071 0.000 1.052 30 T CA 1.138 63.278 62.100 0.067 0.000 1.136 30 T CB -0.840 68.063 68.868 0.057 0.000 0.864 30 T HN -0.072 nan 8.240 nan 0.000 0.467 31 L N 1.204 122.473 121.223 0.076 0.000 2.056 31 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 31 L C 2.892 179.796 176.870 0.057 0.000 1.078 31 L CA 1.475 56.351 54.840 0.061 0.000 0.749 31 L CB -0.594 41.499 42.059 0.056 0.000 0.901 31 L HN 0.335 nan 8.230 nan 0.000 0.433 32 V N -3.053 116.915 119.914 0.089 0.000 2.667 32 V HA -0.074 4.046 4.120 -0.000 0.000 0.252 32 V C 2.497 178.697 176.094 0.176 0.000 1.065 32 V CA 1.350 63.704 62.300 0.091 0.000 1.083 32 V CB -0.988 30.933 31.823 0.163 0.000 0.692 32 V HN 0.286 nan 8.190 nan 0.000 0.468 33 A N 0.940 123.846 122.820 0.144 0.000 1.930 33 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 33 A C 2.303 179.954 177.584 0.112 0.000 1.175 33 A CA 1.996 54.107 52.037 0.123 0.000 0.627 33 A CB -0.466 18.576 19.000 0.070 0.000 0.815 33 A HN 0.642 nan 8.150 nan 0.000 0.443 34 K N -0.149 120.295 120.400 0.074 0.000 2.025 34 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 34 K C 2.382 178.997 176.600 0.026 0.000 1.049 34 K CA 1.016 57.330 56.287 0.045 0.000 0.933 34 K CB -0.387 32.131 32.500 0.029 0.000 0.714 34 K HN 0.389 nan 8.250 nan 0.000 0.438 35 A N 1.391 124.205 122.820 -0.010 0.000 1.873 35 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 35 A C 2.050 179.551 177.584 -0.138 0.000 1.193 35 A CA 1.594 53.566 52.037 -0.107 0.000 0.629 35 A CB -0.924 17.937 19.000 -0.231 0.000 0.826 35 A HN 0.213 nan 8.150 nan 0.000 0.447 36 F N -0.034 119.847 119.950 -0.115 0.000 2.146 36 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 36 F C 2.816 178.598 175.800 -0.031 0.000 1.096 36 F CA 1.062 59.019 58.000 -0.071 0.000 1.275 36 F CB -0.499 38.460 39.000 -0.068 0.000 1.008 36 F HN 0.272 nan 8.300 nan 0.000 0.480 37 A N 0.187 123.102 122.820 0.160 0.000 1.865 37 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 37 A C 2.410 180.024 177.584 0.049 0.000 1.191 37 A CA 2.103 54.194 52.037 0.089 0.000 0.623 37 A CB -1.460 17.578 19.000 0.064 0.000 0.826 37 A HN 0.321 nan 8.150 nan 0.000 0.444 38 A N -0.873 121.961 122.820 0.023 0.000 1.978 38 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 38 A C 2.022 179.602 177.584 -0.006 0.000 1.170 38 A CA 2.335 54.372 52.037 0.001 0.000 0.636 38 A CB -0.311 18.678 19.000 -0.018 0.000 0.810 38 A HN 0.441 nan 8.150 nan 0.000 0.448 39 K N -1.165 119.229 120.400 -0.011 0.000 2.404 39 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 39 K C 0.959 177.573 176.600 0.022 0.000 1.023 39 K CA 0.856 57.133 56.287 -0.016 0.000 1.094 39 K CB -0.336 32.125 32.500 -0.065 0.000 0.841 39 K HN 0.715 nan 8.250 nan 0.000 0.523 40 G N 0.951 109.779 108.800 0.047 0.000 2.179 40 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 40 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 40 G C -0.187 174.767 174.900 0.089 0.000 1.010 40 G CA 0.684 45.818 45.100 0.057 0.000 0.736 40 G HN 0.427 nan 8.290 nan 0.000 0.513 41 E N 0.169 120.460 120.200 0.151 0.000 2.319 41 E HA 0.720 5.070 4.350 -0.000 0.000 0.268 41 E C 0.610 177.352 176.600 0.236 0.000 1.050 41 E CA 0.337 56.879 56.400 0.237 0.000 0.878 41 E CB 0.915 30.846 29.700 0.384 0.000 1.066 41 E HN 0.831 nan 8.360 nan 0.000 0.406 42 A N 3.761 126.666 122.820 0.142 0.000 2.309 42 A HA 0.399 4.719 4.320 -0.000 0.000 0.298 42 A C -0.853 176.648 177.584 -0.138 0.000 1.165 42 A CA -0.676 51.371 52.037 0.017 0.000 0.821 42 A CB 0.308 19.314 19.000 0.009 0.000 1.102 42 A HN 0.519 nan 8.150 nan 0.000 0.500 43 L N 3.176 124.253 121.223 -0.244 0.000 2.418 43 L HA 0.396 4.736 4.340 -0.000 0.000 0.274 43 L C 0.686 177.411 176.870 -0.241 0.000 1.135 43 L CA 0.780 55.373 54.840 -0.412 0.000 0.870 43 L CB -0.524 41.348 42.059 -0.312 0.000 1.154 43 L HN 0.897 nan 8.230 nan 0.000 0.462 44 T N -1.572 112.849 114.554 -0.222 0.000 2.993 44 T HA 0.320 4.670 4.350 -0.000 0.000 0.312 44 T C 0.731 175.411 174.700 -0.034 0.000 1.115 44 T CA -0.805 61.237 62.100 -0.098 0.000 1.027 44 T CB 1.638 70.481 68.868 -0.042 0.000 1.116 44 T HN 0.555 nan 8.240 nan 0.000 0.464 45 E N 0.874 121.054 120.200 -0.034 0.000 2.233 45 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 45 E C 1.633 178.293 176.600 0.101 0.000 1.004 45 E CA 1.694 58.104 56.400 0.017 0.000 0.819 45 E CB 0.137 29.826 29.700 -0.019 0.000 0.738 45 E HN 0.870 nan 8.360 nan 0.000 0.478 46 E N 0.435 120.678 120.200 0.071 0.000 2.046 46 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 46 E C 2.080 178.759 176.600 0.131 0.000 0.982 46 E CA 0.859 57.311 56.400 0.087 0.000 0.800 46 E CB -0.030 29.705 29.700 0.059 0.000 0.756 46 E HN 0.212 nan 8.360 nan 0.000 0.449 47 A N 0.657 123.560 122.820 0.137 0.000 1.898 47 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 47 A C 1.978 179.768 177.584 0.344 0.000 1.181 47 A CA 1.063 53.241 52.037 0.235 0.000 0.620 47 A CB -0.902 18.231 19.000 0.222 0.000 0.819 47 A HN 0.472 nan 8.150 nan 0.000 0.442 48 F N 1.095 121.084 119.950 0.064 0.000 2.027 48 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 48 F C 2.618 178.525 175.800 0.178 0.000 1.129 48 F CA 1.872 59.930 58.000 0.097 0.000 1.195 48 F CB -0.616 38.364 39.000 -0.034 0.000 0.960 48 F HN 0.245 nan 8.300 nan 0.000 0.485 49 A N -0.043 122.948 122.820 0.284 0.000 1.978 49 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 49 A C 2.304 179.943 177.584 0.092 0.000 1.170 49 A CA 1.803 53.938 52.037 0.163 0.000 0.636 49 A CB -1.550 17.558 19.000 0.181 0.000 0.810 49 A HN 0.561 nan 8.150 nan 0.000 0.448 50 A N -1.410 121.486 122.820 0.126 0.000 1.969 50 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 50 A C 1.959 179.578 177.584 0.058 0.000 1.169 50 A CA 1.858 53.951 52.037 0.093 0.000 0.635 50 A CB -0.684 18.385 19.000 0.115 0.000 0.810 50 A HN 0.773 nan 8.150 nan 0.000 0.445 51 H N -0.434 118.634 119.070 -0.003 0.000 2.343 51 H HA 0.124 4.680 4.556 -0.000 0.000 0.303 51 H C 1.809 177.036 175.328 -0.169 0.000 1.068 51 H CA 1.539 57.530 56.048 -0.095 0.000 1.359 51 H CB -0.139 29.587 29.762 -0.060 0.000 1.402 51 H HN 0.321 nan 8.280 nan 0.000 0.515 52 L N 0.060 121.242 121.223 -0.068 0.000 2.079 52 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 52 L C 2.679 179.462 176.870 -0.146 0.000 1.081 52 L CA 1.562 56.319 54.840 -0.138 0.000 0.752 52 L CB -0.321 41.631 42.059 -0.179 0.000 0.896 52 L HN 0.289 nan 8.230 nan 0.000 0.433 53 R N -0.018 120.427 120.500 -0.093 0.000 2.115 53 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 53 R C 2.335 178.537 176.300 -0.164 0.000 1.100 53 R CA 1.117 57.168 56.100 -0.082 0.000 0.980 53 R CB -0.136 30.191 30.300 0.044 0.000 0.875 53 R HN 0.321 nan 8.270 nan 0.000 0.445 54 A N 1.265 123.971 122.820 -0.189 0.000 1.902 54 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 54 A C 1.979 179.398 177.584 -0.276 0.000 1.181 54 A CA 1.186 53.081 52.037 -0.236 0.000 0.623 54 A CB -0.425 18.378 19.000 -0.329 0.000 0.818 54 A HN 0.249 nan 8.150 nan 0.000 0.443 55 I N 0.172 120.556 120.570 -0.311 0.000 2.127 55 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 55 I C 2.706 178.656 176.117 -0.278 0.000 1.075 55 I CA 1.299 62.432 61.300 -0.278 0.000 1.334 55 I CB -1.910 35.954 38.000 -0.228 0.000 1.040 55 I HN 0.377 nan 8.210 nan 0.000 0.405 56 C N 0.942 120.035 119.300 -0.344 0.000 2.391 56 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 56 C C 2.746 177.500 174.990 -0.393 0.000 1.217 56 C CA 0.808 59.530 59.018 -0.494 0.000 1.766 56 C CB -0.992 26.119 27.740 -1.049 0.000 2.046 56 C HN 0.517 nan 8.230 nan 0.000 0.475 57 E N 0.399 120.420 120.200 -0.299 0.000 2.072 57 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 57 E C 2.130 178.648 176.600 -0.138 0.000 0.985 57 E CA 1.640 57.949 56.400 -0.152 0.000 0.801 57 E CB -0.878 28.765 29.700 -0.096 0.000 0.750 57 E HN 0.658 nan 8.360 nan 0.000 0.452 58 T N 1.869 116.322 114.554 -0.168 0.000 2.564 58 T HA -0.116 4.234 4.350 -0.000 0.000 0.259 58 T C 2.268 176.876 174.700 -0.152 0.000 1.087 58 T CA 1.831 63.838 62.100 -0.156 0.000 1.184 58 T CB -0.639 68.119 68.868 -0.183 0.000 0.864 58 T HN -0.044 nan 8.240 nan 0.000 0.403 59 V N 1.131 120.936 119.914 -0.182 0.000 2.282 59 V HA -0.055 4.065 4.120 -0.000 0.000 0.249 59 V C 2.228 178.234 176.094 -0.146 0.000 1.057 59 V CA 1.827 64.018 62.300 -0.181 0.000 1.032 59 V CB -1.702 29.985 31.823 -0.226 0.000 0.645 59 V HN 0.937 nan 8.190 nan 0.000 0.447 60 G N -0.680 108.035 108.800 -0.142 0.000 2.160 60 G HA2 0.049 4.009 3.960 -0.000 0.000 0.244 60 G HA3 0.049 4.009 3.960 -0.000 0.000 0.244 60 G C 0.228 175.080 174.900 -0.079 0.000 1.022 60 G CA 0.290 45.336 45.100 -0.091 0.000 0.741 60 G HN 1.290 nan 8.290 nan 0.000 0.508 61 G N -1.409 107.317 108.800 -0.123 0.000 2.682 61 G HA2 0.777 4.737 3.960 -0.000 0.000 0.303 61 G HA3 0.777 4.737 3.960 -0.000 0.000 0.303 61 G C -3.146 171.672 174.900 -0.138 0.000 1.341 61 G CA -0.637 44.399 45.100 -0.107 0.000 0.784 61 G HN 0.164 nan 8.290 nan 0.000 0.497 62 P HA 0.305 nan 4.420 nan 0.000 0.264 62 P C -0.597 176.585 177.300 -0.198 0.000 1.183 62 P CA 0.013 63.061 63.100 -0.086 0.000 0.763 62 P CB 1.002 32.712 31.700 0.018 0.000 0.807 63 V N 2.997 122.838 119.914 -0.122 0.000 2.525 63 V HA 0.242 4.362 4.120 -0.000 0.000 0.299 63 V C 0.092 176.151 176.094 -0.058 0.000 1.034 63 V CA -0.460 61.764 62.300 -0.128 0.000 0.863 63 V CB 1.988 33.726 31.823 -0.141 0.000 0.999 63 V HN 0.372 nan 8.190 nan 0.000 0.423 64 S N 3.508 119.182 115.700 -0.043 0.000 2.465 64 S HA 0.683 5.153 4.470 -0.000 0.000 0.279 64 S C 0.235 174.850 174.600 0.025 0.000 1.201 64 S CA -0.236 57.959 58.200 -0.008 0.000 1.053 64 S CB 0.871 64.066 63.200 -0.007 0.000 0.953 64 S HN 1.030 nan 8.310 nan 0.000 0.488 65 A N 3.858 126.709 122.820 0.052 0.000 2.287 65 A HA 0.482 4.802 4.320 -0.000 0.000 0.317 65 A C -0.110 177.538 177.584 0.106 0.000 1.220 65 A CA -0.712 51.383 52.037 0.096 0.000 0.835 65 A CB 0.490 19.562 19.000 0.120 0.000 1.180 65 A HN 0.792 nan 8.150 nan 0.000 0.500 66 E N 2.184 122.456 120.200 0.121 0.000 2.344 66 E HA 0.360 4.709 4.350 -0.000 0.000 0.270 66 E C -0.941 175.711 176.600 0.087 0.000 1.021 66 E CA -0.156 56.304 56.400 0.100 0.000 0.887 66 E CB 0.793 30.554 29.700 0.102 0.000 0.997 66 E HN 0.388 nan 8.360 nan 0.000 0.429 67 V N 4.564 124.516 119.914 0.063 0.000 2.407 67 V HA 0.065 4.185 4.120 -0.000 0.000 0.278 67 V C 1.135 177.244 176.094 0.024 0.000 1.037 67 V CA 0.156 62.480 62.300 0.041 0.000 0.900 67 V CB 1.456 33.302 31.823 0.039 0.000 0.983 67 V HN 0.985 nan 8.190 nan 0.000 0.459 68 T N 1.840 116.396 114.554 0.004 0.000 3.081 68 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 68 T C 0.772 175.467 174.700 -0.008 0.000 1.100 68 T CA 0.468 62.565 62.100 -0.006 0.000 1.038 68 T CB 0.213 69.065 68.868 -0.027 0.000 0.962 68 T HN 0.729 nan 8.240 nan 0.000 0.516 69 A N 1.137 123.954 122.820 -0.007 0.000 2.445 69 A HA 0.621 4.941 4.320 -0.000 0.000 0.242 69 A C 0.953 178.537 177.584 -0.001 0.000 1.075 69 A CA -0.377 51.656 52.037 -0.007 0.000 0.777 69 A CB 0.056 19.052 19.000 -0.005 0.000 1.013 69 A HN 0.503 nan 8.150 nan 0.000 0.493 70 L N -0.132 121.089 121.223 -0.004 0.000 2.664 70 L HA 0.234 4.574 4.340 -0.000 0.000 0.233 70 L C 0.506 177.375 176.870 -0.001 0.000 1.113 70 L CA 0.238 55.076 54.840 -0.002 0.000 0.896 70 L CB 0.139 42.195 42.059 -0.005 0.000 1.163 70 L HN 0.742 nan 8.230 nan 0.000 0.497 71 E N -0.162 120.037 120.200 -0.001 0.000 2.183 71 E HA 0.476 4.826 4.350 -0.000 0.000 0.271 71 E C 0.702 177.303 176.600 0.002 0.000 0.919 71 E CA 0.247 56.647 56.400 -0.001 0.000 0.781 71 E CB 1.892 31.591 29.700 -0.003 0.000 1.140 71 E HN 0.116 nan 8.360 nan 0.000 0.402 72 A N 4.130 126.953 122.820 0.004 0.000 1.881 72 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 72 A C 1.932 179.519 177.584 0.006 0.000 1.215 72 A CA 2.326 54.367 52.037 0.006 0.000 0.648 72 A CB -0.780 18.223 19.000 0.006 0.000 0.832 72 A HN 0.878 nan 8.150 nan 0.000 0.455 73 E N -0.537 119.665 120.200 0.004 0.000 2.114 73 E HA -0.209 4.140 4.350 -0.000 0.000 0.199 73 E C 2.105 178.707 176.600 0.003 0.000 1.008 73 E CA 1.409 57.811 56.400 0.003 0.000 0.810 73 E CB -0.279 29.422 29.700 0.001 0.000 0.739 73 E HN 0.587 nan 8.360 nan 0.000 0.456 74 A N 0.366 123.187 122.820 0.001 0.000 1.929 74 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 74 A C 2.145 179.730 177.584 0.003 0.000 1.176 74 A CA 1.199 53.236 52.037 -0.001 0.000 0.628 74 A CB -0.365 18.632 19.000 -0.005 0.000 0.816 74 A HN 0.268 nan 8.150 nan 0.000 0.444 75 M N -0.624 118.980 119.600 0.006 0.000 2.086 75 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 75 M C 2.093 178.403 176.300 0.017 0.000 1.067 75 M CA 1.477 56.785 55.300 0.012 0.000 1.116 75 M CB -0.550 32.059 32.600 0.015 0.000 1.348 75 M HN 0.233 nan 8.290 nan 0.000 0.407 76 V N 0.535 120.458 119.914 0.015 0.000 2.295 76 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 76 V C 2.665 178.769 176.094 0.017 0.000 1.049 76 V CA 2.086 64.396 62.300 0.018 0.000 1.024 76 V CB -1.282 30.550 31.823 0.014 0.000 0.648 76 V HN 0.530 nan 8.190 nan 0.000 0.447 77 A N -0.272 122.555 122.820 0.012 0.000 1.877 77 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 77 A C 2.302 179.894 177.584 0.013 0.000 1.186 77 A CA 1.999 54.042 52.037 0.011 0.000 0.620 77 A CB -0.562 18.441 19.000 0.005 0.000 0.822 77 A HN 0.634 nan 8.150 nan 0.000 0.443 78 E N -0.493 119.714 120.200 0.011 0.000 2.153 78 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 78 E C 1.964 178.581 176.600 0.029 0.000 0.988 78 E CA 1.055 57.462 56.400 0.013 0.000 0.811 78 E CB -0.423 29.279 29.700 0.004 0.000 0.746 78 E HN 0.505 nan 8.360 nan 0.000 0.466 79 G N 0.631 109.450 108.800 0.032 0.000 2.408 79 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 79 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 79 G C 1.608 176.535 174.900 0.045 0.000 1.150 79 G CA 0.553 45.679 45.100 0.043 0.000 0.776 79 G HN 0.167 nan 8.290 nan 0.000 0.542 80 R N -0.137 120.384 120.500 0.035 0.000 2.115 80 R HA 0.072 4.412 4.340 -0.000 0.000 0.230 80 R C 2.758 179.081 176.300 0.038 0.000 1.111 80 R CA 0.844 56.964 56.100 0.034 0.000 0.976 80 R CB -0.181 30.134 30.300 0.025 0.000 0.870 80 R HN 0.263 nan 8.270 nan 0.000 0.445 81 R N 0.406 120.929 120.500 0.039 0.000 2.062 81 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 81 R C 2.316 178.658 176.300 0.069 0.000 1.136 81 R CA 1.186 57.313 56.100 0.046 0.000 0.948 81 R CB -0.364 29.959 30.300 0.038 0.000 0.845 81 R HN 0.171 nan 8.270 nan 0.000 0.430 82 L N 0.224 121.496 121.223 0.081 0.000 2.042 82 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 82 L C 2.669 179.596 176.870 0.094 0.000 1.076 82 L CA 1.304 56.209 54.840 0.109 0.000 0.749 82 L CB -0.594 41.535 42.059 0.116 0.000 0.893 82 L HN 0.274 nan 8.230 nan 0.000 0.432 83 A N -0.061 122.804 122.820 0.076 0.000 1.978 83 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 83 A C 2.456 180.076 177.584 0.060 0.000 1.170 83 A CA 1.739 53.817 52.037 0.069 0.000 0.636 83 A CB -0.627 18.407 19.000 0.056 0.000 0.810 83 A HN 0.431 nan 8.150 nan 0.000 0.448 84 A N -0.233 122.619 122.820 0.054 0.000 2.066 84 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 84 A C 1.989 179.602 177.584 0.049 0.000 1.157 84 A CA 1.090 53.151 52.037 0.040 0.000 0.670 84 A CB -0.565 18.456 19.000 0.036 0.000 0.804 84 A HN 0.521 nan 8.150 nan 0.000 0.453 85 I N -1.473 119.145 120.570 0.080 0.000 2.127 85 I HA -0.156 4.014 4.170 -0.000 0.000 0.241 85 I C 1.286 177.480 176.117 0.128 0.000 1.075 85 I CA 1.293 62.655 61.300 0.103 0.000 1.334 85 I CB -0.170 37.904 38.000 0.122 0.000 1.040 85 I HN 0.454 nan 8.210 nan 0.000 0.405 86 H N 0.092 119.172 119.070 0.018 0.000 3.038 86 H HA 0.168 4.724 4.556 -0.000 0.000 0.362 86 H C -2.207 173.127 175.328 0.009 0.000 1.167 86 H CA -1.377 54.674 56.048 0.005 0.000 1.197 86 H CB 2.491 32.246 29.762 -0.010 0.000 1.840 86 H HN -0.245 nan 8.280 nan 0.000 0.540 87 P HA -0.097 nan 4.420 nan 0.000 0.225 87 P C 0.478 177.881 177.300 0.172 0.000 1.148 87 P CA 0.833 63.930 63.100 -0.004 0.000 0.779 87 P CB 0.578 32.207 31.700 -0.117 0.000 0.780 88 N N -0.380 118.585 118.700 0.442 0.000 2.463 88 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 88 N C 0.864 176.439 175.510 0.108 0.000 1.078 88 N CA 0.176 53.353 53.050 0.211 0.000 0.902 88 N CB -0.230 38.302 38.487 0.076 0.000 0.970 88 N HN 0.148 nan 8.380 nan 0.000 0.451 89 I N 1.892 122.540 120.570 0.130 0.000 2.752 89 I HA -0.059 4.111 4.170 -0.000 0.000 0.289 89 I C 0.234 176.397 176.117 0.076 0.000 1.197 89 I CA 0.271 61.617 61.300 0.077 0.000 1.432 89 I CB -0.022 38.035 38.000 0.095 0.000 1.359 89 I HN -0.272 nan 8.210 nan 0.000 0.571 90 V N 7.741 127.687 119.914 0.054 0.000 2.409 90 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 90 V C 0.149 176.281 176.094 0.064 0.000 1.020 90 V CA -0.826 61.514 62.300 0.068 0.000 0.848 90 V CB 1.985 33.819 31.823 0.017 0.000 0.990 90 V HN 0.406 nan 8.190 nan 0.000 0.430 91 V N 5.117 125.080 119.914 0.082 0.000 2.470 91 V HA 0.242 4.362 4.120 -0.000 0.000 0.276 91 V C 0.312 176.451 176.094 0.075 0.000 1.040 91 V CA -0.319 62.027 62.300 0.077 0.000 1.008 91 V CB 0.974 32.842 31.823 0.073 0.000 0.990 91 V HN 0.837 nan 8.190 nan 0.000 0.477 92 K N 5.560 126.001 120.400 0.069 0.000 2.211 92 K HA 0.704 5.023 4.320 -0.000 0.000 0.275 92 K C -1.214 175.425 176.600 0.065 0.000 1.024 92 K CA -0.485 55.843 56.287 0.068 0.000 0.887 92 K CB 0.831 33.372 32.500 0.068 0.000 1.084 92 K HN 0.621 nan 8.250 nan 0.000 0.463 93 L N 5.481 126.741 121.223 0.062 0.000 2.388 93 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 93 L C -2.372 174.524 176.870 0.043 0.000 0.998 93 L CA -2.715 52.154 54.840 0.049 0.000 0.817 93 L CB 2.171 44.257 42.059 0.044 0.000 1.338 93 L HN 0.562 nan 8.230 nan 0.000 0.414 94 P HA 0.088 nan 4.420 nan 0.000 0.271 94 P C -0.613 176.698 177.300 0.019 0.000 1.216 94 P CA -0.185 62.928 63.100 0.022 0.000 0.776 94 P CB 0.536 32.245 31.700 0.015 0.000 0.881 95 T N 2.454 117.017 114.554 0.015 0.000 3.688 95 T HA 0.310 4.660 4.350 -0.000 0.000 0.307 95 T C 0.437 175.146 174.700 0.015 0.000 1.382 95 T CA -0.086 62.023 62.100 0.016 0.000 1.136 95 T CB -0.996 67.880 68.868 0.013 0.000 1.207 95 T HN 0.495 nan 8.240 nan 0.000 0.854 96 T N -1.083 113.478 114.554 0.012 0.000 2.742 96 T HA 0.458 4.808 4.350 -0.000 0.000 0.282 96 T C 1.068 175.773 174.700 0.007 0.000 1.025 96 T CA -1.037 61.067 62.100 0.008 0.000 1.020 96 T CB 1.671 70.542 68.868 0.005 0.000 1.317 96 T HN 0.199 nan 8.240 nan 0.000 0.538 97 E N 0.365 120.567 120.200 0.004 0.000 2.038 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 97 E C 1.996 178.600 176.600 0.005 0.000 1.000 97 E CA 1.288 57.691 56.400 0.004 0.000 0.803 97 E CB -0.058 29.642 29.700 0.001 0.000 0.750 97 E HN 0.583 nan 8.360 nan 0.000 0.448 98 E N 0.292 120.495 120.200 0.005 0.000 2.085 98 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 98 E C 2.233 178.838 176.600 0.010 0.000 0.994 98 E CA 1.203 57.606 56.400 0.006 0.000 0.801 98 E CB -0.658 29.044 29.700 0.004 0.000 0.743 98 E HN 0.383 nan 8.360 nan 0.000 0.453 99 G N 1.302 110.109 108.800 0.012 0.000 2.459 99 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 99 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 99 G C 1.592 176.503 174.900 0.018 0.000 1.183 99 G CA 0.793 45.903 45.100 0.017 0.000 0.776 99 G HN 0.149 nan 8.290 nan 0.000 0.552 100 L N 0.676 121.908 121.223 0.015 0.000 2.042 100 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 100 L C 2.815 179.693 176.870 0.013 0.000 1.076 100 L CA 1.790 56.638 54.840 0.014 0.000 0.749 100 L CB -0.670 41.396 42.059 0.010 0.000 0.893 100 L HN 0.203 nan 8.230 nan 0.000 0.432 101 K N -0.972 119.434 120.400 0.011 0.000 2.057 101 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 101 K C 2.153 178.761 176.600 0.013 0.000 1.049 101 K CA 1.333 57.626 56.287 0.010 0.000 0.931 101 K CB -0.367 32.138 32.500 0.008 0.000 0.714 101 K HN 0.324 nan 8.250 nan 0.000 0.440 102 A N 0.812 123.641 122.820 0.015 0.000 1.898 102 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 102 A C 2.366 179.963 177.584 0.023 0.000 1.181 102 A CA 1.486 53.534 52.037 0.018 0.000 0.620 102 A CB -1.139 17.873 19.000 0.020 0.000 0.819 102 A HN 0.547 nan 8.150 nan 0.000 0.442 103 C N -0.514 118.801 119.300 0.025 0.000 2.413 103 C HA -0.099 4.361 4.460 -0.000 0.000 0.276 103 C C 2.638 177.642 174.990 0.024 0.000 1.248 103 C CA 1.758 60.793 59.018 0.029 0.000 1.742 103 C CB -0.885 26.873 27.740 0.030 0.000 2.017 103 C HN 0.512 nan 8.230 nan 0.000 0.481 104 K N 0.779 121.190 120.400 0.018 0.000 2.009 104 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 104 K C 2.332 178.941 176.600 0.014 0.000 1.049 104 K CA 1.713 58.008 56.287 0.014 0.000 0.929 104 K CB -0.558 31.948 32.500 0.011 0.000 0.714 104 K HN 0.599 nan 8.250 nan 0.000 0.440 105 R N 0.181 120.690 120.500 0.015 0.000 2.070 105 R HA -0.026 4.314 4.340 -0.000 0.000 0.233 105 R C 2.585 178.895 176.300 0.018 0.000 1.137 105 R CA 1.415 57.524 56.100 0.014 0.000 0.945 105 R CB -0.449 29.859 30.300 0.013 0.000 0.845 105 R HN 0.133 nan 8.270 nan 0.000 0.430 106 L N 0.666 121.902 121.223 0.023 0.000 2.012 106 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 106 L C 2.705 179.593 176.870 0.029 0.000 1.073 106 L CA 1.756 56.613 54.840 0.028 0.000 0.748 106 L CB -0.699 41.381 42.059 0.035 0.000 0.891 106 L HN 0.352 nan 8.230 nan 0.000 0.431 107 S N -0.006 115.711 115.700 0.028 0.000 2.402 107 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 107 S C 2.142 176.753 174.600 0.018 0.000 1.021 107 S CA 0.745 58.960 58.200 0.026 0.000 0.974 107 S CB -0.380 62.833 63.200 0.022 0.000 0.800 107 S HN 0.341 nan 8.310 nan 0.000 0.484 108 A N 1.681 124.511 122.820 0.015 0.000 2.019 108 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 108 A C 2.005 179.596 177.584 0.012 0.000 1.164 108 A CA 1.357 53.401 52.037 0.011 0.000 0.644 108 A CB -0.587 18.419 19.000 0.010 0.000 0.805 108 A HN 0.690 nan 8.150 nan 0.000 0.449 109 E N -1.563 118.647 120.200 0.016 0.000 2.502 109 E HA 0.241 4.591 4.350 -0.000 0.000 0.194 109 E C 1.080 177.691 176.600 0.018 0.000 1.062 109 E CA 0.269 56.678 56.400 0.016 0.000 0.867 109 E CB -0.119 29.592 29.700 0.018 0.000 0.888 109 E HN 0.742 nan 8.360 nan 0.000 0.510 110 G N 1.437 110.249 108.800 0.020 0.000 2.157 110 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.239 110 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.239 110 G C 0.184 175.103 174.900 0.032 0.000 0.982 110 G CA -0.242 44.871 45.100 0.022 0.000 0.650 110 G HN 0.215 nan 8.290 nan 0.000 0.527 111 I N 1.473 122.065 120.570 0.037 0.000 2.315 111 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 111 I C 0.739 176.895 176.117 0.066 0.000 1.006 111 I CA -0.629 60.702 61.300 0.052 0.000 1.265 111 I CB 1.070 39.100 38.000 0.050 0.000 1.387 111 I HN -0.056 nan 8.210 nan 0.000 0.475 112 K N 5.453 125.907 120.400 0.091 0.000 2.416 112 K HA 0.287 4.607 4.320 -0.000 0.000 0.283 112 K C -0.707 175.985 176.600 0.153 0.000 1.037 112 K CA -0.171 56.194 56.287 0.131 0.000 0.995 112 K CB 1.050 33.670 32.500 0.200 0.000 0.938 112 K HN 0.325 nan 8.250 nan 0.000 0.475 113 V N 3.231 123.236 119.914 0.152 0.000 2.513 113 V HA 0.159 4.279 4.120 -0.000 0.000 0.299 113 V C -0.066 176.158 176.094 0.216 0.000 1.035 113 V CA -0.927 61.461 62.300 0.145 0.000 0.889 113 V CB 1.603 33.481 31.823 0.092 0.000 0.988 113 V HN 0.784 nan 8.190 nan 0.000 0.440 114 N N 4.695 123.499 118.700 0.173 0.000 2.501 114 N HA 0.331 5.071 4.740 -0.000 0.000 0.245 114 N C -0.603 174.973 175.510 0.110 0.000 0.974 114 N CA -0.801 52.348 53.050 0.164 0.000 0.941 114 N CB 0.564 39.084 38.487 0.054 0.000 1.122 114 N HN 0.493 nan 8.380 nan 0.000 0.507 115 M N 2.572 122.236 119.600 0.106 0.000 2.108 115 M HA 0.126 4.606 4.480 -0.000 0.000 0.347 115 M C 0.673 177.016 176.300 0.072 0.000 1.326 115 M CA 0.093 55.436 55.300 0.073 0.000 1.126 115 M CB 0.148 32.781 32.600 0.055 0.000 1.606 115 M HN 0.465 nan 8.290 nan 0.000 0.462 116 T N 2.031 116.631 114.554 0.076 0.000 2.864 116 T HA 0.553 4.903 4.350 -0.000 0.000 0.276 116 T C 0.440 175.142 174.700 0.003 0.000 1.006 116 T CA -0.437 61.734 62.100 0.119 0.000 0.970 116 T CB 0.553 69.538 68.868 0.196 0.000 1.420 116 T HN 0.593 nan 8.240 nan 0.000 0.601 117 L N 0.152 121.283 121.223 -0.153 0.000 3.737 117 L HA -0.115 4.225 4.340 -0.000 0.000 0.418 117 L C -0.259 176.367 176.870 -0.407 0.000 1.216 117 L CA 0.647 55.187 54.840 -0.499 0.000 0.915 117 L CB -1.808 40.154 42.059 -0.162 0.000 1.834 117 L HN 0.467 nan 8.230 nan 0.000 0.943 118 I N -0.741 119.557 120.570 -0.453 0.000 2.365 118 I HA 0.169 4.338 4.170 -0.000 0.000 0.291 118 I C 0.828 176.591 176.117 -0.589 0.000 1.004 118 I CA -0.019 61.102 61.300 -0.298 0.000 1.311 118 I CB 0.581 38.514 38.000 -0.112 0.000 1.401 118 I HN 0.048 nan 8.210 nan 0.000 0.491 119 F N 3.553 123.477 119.950 -0.042 0.000 2.825 119 F HA 0.177 4.704 4.527 -0.000 0.000 0.322 119 F C 0.586 176.357 175.800 -0.048 0.000 1.127 119 F CA -0.268 57.705 58.000 -0.045 0.000 1.164 119 F CB 0.580 39.524 39.000 -0.093 0.000 1.101 119 F HN 0.440 nan 8.300 nan 0.000 0.529 120 S N -0.873 114.876 115.700 0.080 0.000 2.565 120 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 120 S C 0.467 175.080 174.600 0.022 0.000 1.153 120 S CA -0.252 57.972 58.200 0.041 0.000 0.835 120 S CB 1.410 64.626 63.200 0.026 0.000 1.122 120 S HN 0.017 nan 8.310 nan 0.000 0.462 121 A N 2.007 124.838 122.820 0.018 0.000 1.933 121 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 121 A C 1.882 179.472 177.584 0.010 0.000 1.175 121 A CA 1.679 53.724 52.037 0.014 0.000 0.628 121 A CB -1.133 17.877 19.000 0.017 0.000 0.814 121 A HN 0.809 nan 8.150 nan 0.000 0.444 122 N N 0.008 118.713 118.700 0.009 0.000 2.120 122 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 122 N C 1.908 177.423 175.510 0.008 0.000 1.024 122 N CA 1.584 54.638 53.050 0.007 0.000 0.852 122 N CB -0.447 38.042 38.487 0.004 0.000 1.003 122 N HN 0.678 nan 8.380 nan 0.000 0.424 123 Q N 0.514 120.321 119.800 0.011 0.000 2.020 123 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 123 Q C 2.180 178.185 176.000 0.008 0.000 0.982 123 Q CA 1.542 57.352 55.803 0.012 0.000 0.838 123 Q CB -0.224 28.525 28.738 0.019 0.000 0.899 123 Q HN 0.377 nan 8.270 nan 0.000 0.423 124 A N 1.200 124.023 122.820 0.005 0.000 1.892 124 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 124 A C 2.097 179.684 177.584 0.004 0.000 1.188 124 A CA 1.596 53.635 52.037 0.004 0.000 0.631 124 A CB -0.816 18.185 19.000 0.001 0.000 0.822 124 A HN 0.369 nan 8.150 nan 0.000 0.447 125 L N -0.219 121.007 121.223 0.004 0.000 2.012 125 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 125 L C 2.316 179.188 176.870 0.003 0.000 1.073 125 L CA 1.799 56.641 54.840 0.003 0.000 0.748 125 L CB -0.566 41.495 42.059 0.003 0.000 0.891 125 L HN 0.426 nan 8.230 nan 0.000 0.431 126 L N -0.604 120.622 121.223 0.005 0.000 2.017 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 126 L C 2.723 179.597 176.870 0.007 0.000 1.073 126 L CA 1.333 56.176 54.840 0.006 0.000 0.745 126 L CB -1.061 41.002 42.059 0.006 0.000 0.894 126 L HN 0.411 nan 8.230 nan 0.000 0.432 127 A N 0.102 122.928 122.820 0.010 0.000 1.892 127 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 127 A C 2.509 180.099 177.584 0.010 0.000 1.188 127 A CA 2.075 54.121 52.037 0.014 0.000 0.631 127 A CB -0.792 18.220 19.000 0.019 0.000 0.822 127 A HN 0.441 nan 8.150 nan 0.000 0.447 128 A N -1.188 121.634 122.820 0.004 0.000 1.930 128 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 128 A C 2.163 179.744 177.584 -0.005 0.000 1.175 128 A CA 1.469 53.503 52.037 -0.005 0.000 0.627 128 A CB -0.405 18.590 19.000 -0.009 0.000 0.815 128 A HN 0.321 nan 8.150 nan 0.000 0.443 129 R N -0.237 120.262 120.500 -0.001 0.000 2.148 129 R HA 0.040 4.379 4.340 -0.000 0.000 0.227 129 R C 1.852 178.153 176.300 0.001 0.000 1.103 129 R CA 1.122 57.221 56.100 -0.001 0.000 0.983 129 R CB -1.029 29.271 30.300 0.000 0.000 0.874 129 R HN 0.491 nan 8.270 nan 0.000 0.451 130 A N -0.806 122.016 122.820 0.004 0.000 2.278 130 A HA 0.336 4.656 4.320 -0.000 0.000 0.212 130 A C 1.101 178.690 177.584 0.008 0.000 1.213 130 A CA 0.721 52.763 52.037 0.007 0.000 0.840 130 A CB 0.004 19.011 19.000 0.011 0.000 0.866 130 A HN 0.347 nan 8.150 nan 0.000 0.489 131 G N -1.852 106.950 108.800 0.003 0.000 2.141 131 G HA2 0.126 4.086 3.960 -0.000 0.000 0.231 131 G HA3 0.126 4.086 3.960 -0.000 0.000 0.231 131 G C 0.399 175.301 174.900 0.003 0.000 0.984 131 G CA 0.129 45.229 45.100 0.001 0.000 0.660 131 G HN 1.552 nan 8.290 nan 0.000 0.525 132 A N 0.067 122.892 122.820 0.008 0.000 2.462 132 A HA 0.708 5.027 4.320 -0.000 0.000 0.243 132 A C 1.452 179.023 177.584 -0.021 0.000 1.076 132 A CA 1.233 53.282 52.037 0.021 0.000 0.773 132 A CB 0.548 19.569 19.000 0.034 0.000 1.010 132 A HN 0.878 nan 8.150 nan 0.000 0.493 133 S N 0.049 115.734 115.700 -0.024 0.000 2.486 133 S HA 0.230 4.700 4.470 -0.000 0.000 0.220 133 S C -0.547 173.759 174.600 -0.490 0.000 1.011 133 S CA 0.739 58.792 58.200 -0.245 0.000 0.921 133 S CB -0.144 62.913 63.200 -0.238 0.000 0.785 133 S HN 0.659 nan 8.310 nan 0.000 0.517 134 Y N -0.088 120.218 120.300 0.009 0.000 2.562 134 Y HA 0.578 5.128 4.550 -0.000 0.000 0.345 134 Y C -0.627 175.269 175.900 -0.007 0.000 1.045 134 Y CA -1.617 56.480 58.100 -0.005 0.000 1.028 134 Y CB 1.406 39.863 38.460 -0.004 0.000 1.297 134 Y HN -0.145 nan 8.280 nan 0.000 0.463 135 V N -1.320 118.681 119.914 0.146 0.000 2.709 135 V HA 0.818 4.938 4.120 -0.000 0.000 0.308 135 V C -0.708 175.414 176.094 0.046 0.000 1.062 135 V CA -0.857 61.487 62.300 0.074 0.000 0.901 135 V CB 1.825 33.668 31.823 0.033 0.000 1.003 135 V HN 0.719 nan 8.190 nan 0.000 0.425 136 S N 5.647 121.370 115.700 0.040 0.000 2.406 136 S HA 0.510 4.980 4.470 -0.000 0.000 0.224 136 S C -2.576 172.056 174.600 0.054 0.000 1.426 136 S CA -0.892 57.311 58.200 0.005 0.000 1.179 136 S CB 1.067 64.269 63.200 0.003 0.000 1.042 136 S HN 0.837 nan 8.310 nan 0.000 0.479 137 P HA 0.334 nan 4.420 nan 0.000 0.274 137 P C -1.045 176.268 177.300 0.022 0.000 1.237 137 P CA -0.483 62.603 63.100 -0.024 0.000 0.793 137 P CB 0.490 32.157 31.700 -0.055 0.000 0.977 138 F N 1.414 121.122 119.950 -0.404 0.000 2.325 138 F HA 0.177 4.704 4.527 -0.000 0.000 0.369 138 F C 1.267 176.993 175.800 -0.123 0.000 1.095 138 F CA -0.534 57.309 58.000 -0.261 0.000 1.082 138 F CB 0.387 39.229 39.000 -0.263 0.000 1.289 138 F HN 0.024 nan 8.300 nan 0.000 0.462 139 L N 2.652 123.831 121.223 -0.074 0.000 1.994 139 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 139 L C 2.559 179.435 176.870 0.011 0.000 1.071 139 L CA 2.109 56.896 54.840 -0.088 0.000 0.745 139 L CB -1.303 40.539 42.059 -0.362 0.000 0.892 139 L HN 0.723 nan 8.230 nan 0.000 0.431 140 G N -0.945 107.817 108.800 -0.063 0.000 2.440 140 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 140 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 140 G C 1.816 176.833 174.900 0.195 0.000 1.154 140 G CA 0.600 45.765 45.100 0.109 0.000 0.767 140 G HN 0.299 nan 8.290 nan 0.000 0.552 141 R N -0.334 120.323 120.500 0.263 0.000 2.148 141 R HA 0.015 4.355 4.340 -0.000 0.000 0.227 141 R C 2.542 178.991 176.300 0.249 0.000 1.103 141 R CA 0.868 57.140 56.100 0.288 0.000 0.983 141 R CB -0.255 30.311 30.300 0.444 0.000 0.874 141 R HN 0.347 nan 8.270 nan 0.000 0.451 142 V N 1.127 121.211 119.914 0.284 0.000 2.407 142 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 142 V C 1.489 177.734 176.094 0.251 0.000 1.041 142 V CA 1.644 64.097 62.300 0.255 0.000 1.040 142 V CB -0.286 31.699 31.823 0.270 0.000 0.671 142 V HN 0.213 nan 8.190 nan 0.000 0.455 143 D N 0.145 120.687 120.400 0.237 0.000 2.178 143 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 143 D C 1.783 178.194 176.300 0.184 0.000 0.980 143 D CA 1.101 55.234 54.000 0.221 0.000 0.842 143 D CB -0.285 40.663 40.800 0.246 0.000 0.948 143 D HN 0.380 nan 8.370 nan 0.000 0.472 144 D N 0.592 121.095 120.400 0.173 0.000 2.221 144 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 144 D C 1.755 178.130 176.300 0.124 0.000 0.982 144 D CA 0.519 54.600 54.000 0.134 0.000 0.857 144 D CB 0.004 40.877 40.800 0.122 0.000 0.934 144 D HN 0.466 nan 8.370 nan 0.000 0.475 145 I N -3.371 117.293 120.570 0.157 0.000 3.856 145 I HA 0.270 4.440 4.170 -0.000 0.000 0.333 145 I C -0.199 176.081 176.117 0.272 0.000 1.525 145 I CA -0.316 61.089 61.300 0.176 0.000 1.173 145 I CB 0.279 38.362 38.000 0.139 0.000 1.175 145 I HN -0.317 nan 8.210 nan 0.000 0.424 146 S N -0.281 115.536 115.700 0.196 0.000 3.561 146 S HA -0.177 4.293 4.470 -0.000 0.000 0.318 146 S C -0.413 174.224 174.600 0.062 0.000 1.181 146 S CA 0.944 59.213 58.200 0.114 0.000 0.916 146 S CB -1.728 61.500 63.200 0.047 0.000 0.966 146 S HN 0.811 nan 8.310 nan 0.000 0.550 147 W N 0.942 122.274 121.300 0.054 0.000 2.706 147 W HA 0.551 5.211 4.660 -0.000 0.000 0.346 147 W C -0.136 176.428 176.519 0.075 0.000 1.071 147 W CA -0.676 56.703 57.345 0.057 0.000 1.206 147 W CB 0.590 30.084 29.460 0.056 0.000 1.413 147 W HN -0.019 nan 8.180 nan 0.000 0.542 148 D N 1.204 121.764 120.400 0.266 0.000 2.359 148 D HA 0.136 4.776 4.640 -0.000 0.000 0.250 148 D C 1.420 177.857 176.300 0.228 0.000 1.264 148 D CA 0.445 54.564 54.000 0.200 0.000 0.911 148 D CB 1.054 41.930 40.800 0.127 0.000 1.056 148 D HN 0.568 nan 8.370 nan 0.000 0.499 149 G N 3.126 112.060 108.800 0.224 0.000 2.442 149 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 149 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 149 G C 1.439 176.422 174.900 0.139 0.000 1.141 149 G CA 0.742 45.953 45.100 0.186 0.000 0.763 149 G HN 0.589 nan 8.290 nan 0.000 0.554 150 G N 0.336 109.227 108.800 0.151 0.000 2.450 150 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 150 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 150 G C 1.644 176.601 174.900 0.096 0.000 1.130 150 G CA 1.248 46.418 45.100 0.117 0.000 0.760 150 G HN 0.440 nan 8.290 nan 0.000 0.557 151 E N -0.228 120.042 120.200 0.117 0.000 2.106 151 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 151 E C 2.341 179.002 176.600 0.103 0.000 0.984 151 E CA 0.273 56.739 56.400 0.110 0.000 0.806 151 E CB -0.333 29.452 29.700 0.142 0.000 0.750 151 E HN 0.331 nan 8.360 nan 0.000 0.458 152 L N 0.116 121.408 121.223 0.116 0.000 2.012 152 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 152 L C 2.099 179.000 176.870 0.052 0.000 1.073 152 L CA 1.556 56.448 54.840 0.087 0.000 0.748 152 L CB -0.829 41.289 42.059 0.098 0.000 0.891 152 L HN 0.274 nan 8.230 nan 0.000 0.431 153 L N -0.055 121.193 121.223 0.042 0.000 2.042 153 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 153 L C 2.767 179.650 176.870 0.022 0.000 1.076 153 L CA 2.038 56.888 54.840 0.016 0.000 0.749 153 L CB -0.846 41.216 42.059 0.004 0.000 0.893 153 L HN 0.416 nan 8.230 nan 0.000 0.432 154 R N -0.362 120.159 120.500 0.036 0.000 2.094 154 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 154 R C 2.201 178.519 176.300 0.030 0.000 1.137 154 R CA 2.178 58.299 56.100 0.034 0.000 0.943 154 R CB -0.358 29.968 30.300 0.044 0.000 0.850 154 R HN 0.534 nan 8.270 nan 0.000 0.433 155 E N 0.118 120.341 120.200 0.038 0.000 2.085 155 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 155 E C 2.118 178.731 176.600 0.022 0.000 0.994 155 E CA 1.558 57.977 56.400 0.033 0.000 0.801 155 E CB -0.142 29.583 29.700 0.042 0.000 0.743 155 E HN 0.451 nan 8.360 nan 0.000 0.453 156 I N 0.576 121.157 120.570 0.018 0.000 2.226 156 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 156 I C 2.352 178.471 176.117 0.004 0.000 1.100 156 I CA 0.831 62.136 61.300 0.009 0.000 1.374 156 I CB -0.164 37.838 38.000 0.002 0.000 1.057 156 I HN -0.014 nan 8.210 nan 0.000 0.413 157 V N 0.576 120.493 119.914 0.004 0.000 2.379 157 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 157 V C 2.311 178.407 176.094 0.004 0.000 1.044 157 V CA 1.690 63.990 62.300 0.001 0.000 1.036 157 V CB -0.668 31.155 31.823 0.000 0.000 0.664 157 V HN 0.418 nan 8.190 nan 0.000 0.453 158 E N -0.097 120.108 120.200 0.009 0.000 2.023 158 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 158 E C 2.199 178.803 176.600 0.007 0.000 1.003 158 E CA 1.888 58.294 56.400 0.010 0.000 0.809 158 E CB -0.300 29.409 29.700 0.015 0.000 0.755 158 E HN 0.540 nan 8.360 nan 0.000 0.449 159 M N 0.917 120.522 119.600 0.009 0.000 2.082 159 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 159 M C 2.177 178.478 176.300 0.002 0.000 1.069 159 M CA 1.700 57.004 55.300 0.006 0.000 1.102 159 M CB -0.147 32.457 32.600 0.008 0.000 1.336 159 M HN 0.092 nan 8.290 nan 0.000 0.404 160 I N -0.099 120.470 120.570 -0.000 0.000 2.286 160 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 160 I C 2.329 178.443 176.117 -0.006 0.000 1.115 160 I CA 1.413 62.710 61.300 -0.005 0.000 1.392 160 I CB -0.412 37.583 38.000 -0.009 0.000 1.065 160 I HN 0.485 nan 8.210 nan 0.000 0.418 161 Q N -0.112 119.687 119.800 -0.003 0.000 2.096 161 Q HA -0.109 4.231 4.340 -0.000 0.000 0.197 161 Q C 2.421 178.421 176.000 -0.001 0.000 0.964 161 Q CA 1.186 56.988 55.803 -0.003 0.000 0.838 161 Q CB -0.030 28.707 28.738 -0.000 0.000 0.906 161 Q HN 0.337 nan 8.270 nan 0.000 0.444 162 V N 1.110 121.024 119.914 0.001 0.000 2.295 162 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 162 V C 1.861 177.955 176.094 0.000 0.000 1.049 162 V CA 1.560 63.861 62.300 0.002 0.000 1.024 162 V CB -0.356 31.470 31.823 0.004 0.000 0.648 162 V HN 0.365 nan 8.190 nan 0.000 0.447 163 Q N -0.695 119.104 119.800 -0.001 0.000 2.365 163 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 163 Q C 0.017 176.014 176.000 -0.005 0.000 0.929 163 Q CA 0.131 55.932 55.803 -0.002 0.000 0.948 163 Q CB -0.241 28.496 28.738 -0.002 0.000 1.043 163 Q HN 0.669 nan 8.270 nan 0.000 0.505 164 D N 0.493 120.889 120.400 -0.006 0.000 2.686 164 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 164 D C -0.671 175.622 176.300 -0.012 0.000 1.160 164 D CA 0.619 54.614 54.000 -0.008 0.000 0.645 164 D CB -1.486 39.310 40.800 -0.007 0.000 1.039 164 D HN 0.288 nan 8.370 nan 0.000 0.423 165 L N -0.302 120.912 121.223 -0.014 0.000 2.375 165 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 165 L C -0.706 176.146 176.870 -0.029 0.000 1.107 165 L CA -1.688 53.140 54.840 -0.020 0.000 0.806 165 L CB 0.588 42.636 42.059 -0.018 0.000 1.146 165 L HN -0.153 nan 8.230 nan 0.000 0.447 166 P HA -0.053 nan 4.420 nan 0.000 0.220 166 P C 0.438 177.690 177.300 -0.080 0.000 1.152 166 P CA 0.216 63.285 63.100 -0.053 0.000 0.812 166 P CB 0.246 31.915 31.700 -0.052 0.000 0.792 167 V N 1.162 121.028 119.914 -0.080 0.000 2.872 167 V HA -0.123 3.997 4.120 -0.000 0.000 0.302 167 V C 0.347 176.376 176.094 -0.108 0.000 1.166 167 V CA 0.537 62.772 62.300 -0.109 0.000 1.298 167 V CB -0.104 31.682 31.823 -0.062 0.000 0.894 167 V HN 0.058 nan 8.190 nan 0.000 0.509 168 K N 4.881 125.182 120.400 -0.166 0.000 2.138 168 K HA 0.604 4.924 4.320 -0.000 0.000 0.263 168 K C -1.012 175.596 176.600 0.013 0.000 0.965 168 K CA -0.733 55.503 56.287 -0.086 0.000 0.868 168 K CB 2.001 34.431 32.500 -0.118 0.000 1.083 168 K HN 0.563 nan 8.250 nan 0.000 0.443 169 V N 4.313 124.234 119.914 0.012 0.000 2.394 169 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 169 V C 0.001 176.080 176.094 -0.024 0.000 1.031 169 V CA -0.647 61.655 62.300 0.004 0.000 0.881 169 V CB 0.987 32.799 31.823 -0.019 0.000 0.982 169 V HN 0.626 nan 8.190 nan 0.000 0.451 170 I N 4.403 124.947 120.570 -0.044 0.000 2.371 170 I HA 0.441 4.611 4.170 -0.000 0.000 0.282 170 I C 0.734 176.745 176.117 -0.176 0.000 1.031 170 I CA -0.490 60.723 61.300 -0.145 0.000 1.180 170 I CB 1.398 39.287 38.000 -0.186 0.000 1.336 170 I HN 0.699 nan 8.210 nan 0.000 0.467 171 A N 5.744 128.455 122.820 -0.183 0.000 2.476 171 A HA 0.590 4.910 4.320 -0.000 0.000 0.275 171 A C 0.473 177.883 177.584 -0.290 0.000 1.133 171 A CA 0.047 51.961 52.037 -0.205 0.000 0.797 171 A CB -0.067 18.830 19.000 -0.171 0.000 1.081 171 A HN 0.789 nan 8.150 nan 0.000 0.510 172 A N 2.305 124.889 122.820 -0.394 0.000 2.284 172 A HA 0.778 5.098 4.320 -0.000 0.000 0.317 172 A C 0.937 178.155 177.584 -0.610 0.000 1.120 172 A CA 0.130 51.813 52.037 -0.589 0.000 0.900 172 A CB 0.469 18.875 19.000 -0.990 0.000 1.319 172 A HN 2.236 nan 8.150 nan 0.000 0.494 173 S N -0.869 114.462 115.700 -0.616 0.000 3.711 173 S HA -0.108 4.362 4.470 -0.000 0.000 0.374 173 S C -0.082 174.318 174.600 -0.334 0.000 0.969 173 S CA 0.254 58.239 58.200 -0.359 0.000 1.198 173 S CB -1.701 61.377 63.200 -0.202 0.000 0.903 173 S HN 0.610 nan 8.310 nan 0.000 0.493 174 I N 2.874 123.268 120.570 -0.294 0.000 2.352 174 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 174 I C 1.544 177.623 176.117 -0.064 0.000 1.036 174 I CA -0.001 61.134 61.300 -0.275 0.000 1.336 174 I CB 1.061 38.945 38.000 -0.194 0.000 1.407 174 I HN 0.392 nan 8.210 nan 0.000 0.497 175 R N 4.421 125.016 120.500 0.158 0.000 2.279 175 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 175 R C -0.074 176.275 176.300 0.082 0.000 0.905 175 R CA 0.307 56.488 56.100 0.134 0.000 1.044 175 R CB 0.137 30.575 30.300 0.229 0.000 1.056 175 R HN 0.827 nan 8.270 nan 0.000 0.535 176 H N -4.158 114.993 119.070 0.135 0.000 2.990 176 H HA 0.387 4.943 4.556 -0.000 0.000 0.336 176 H C -2.578 172.740 175.328 -0.016 0.000 1.306 176 H CA -1.963 54.077 56.048 -0.013 0.000 1.118 176 H CB 0.788 30.479 29.762 -0.118 0.000 1.856 176 H HN -0.367 nan 8.280 nan 0.000 0.538 177 P HA -0.163 nan 4.420 nan 0.000 0.216 177 P C 1.228 178.610 177.300 0.137 0.000 1.150 177 P CA 1.314 64.474 63.100 0.101 0.000 0.843 177 P CB 0.242 31.985 31.700 0.071 0.000 0.787 178 R N -1.813 118.856 120.500 0.282 0.000 2.235 178 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 178 R C 2.083 178.503 176.300 0.200 0.000 1.059 178 R CA 0.956 57.173 56.100 0.195 0.000 0.997 178 R CB -1.286 29.069 30.300 0.091 0.000 0.884 178 R HN 0.513 nan 8.270 nan 0.000 0.462 179 H N -0.403 118.698 119.070 0.050 0.000 2.357 179 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 179 H C 2.023 177.295 175.328 -0.094 0.000 1.082 179 H CA 1.260 57.214 56.048 -0.157 0.000 1.342 179 H CB 0.444 29.929 29.762 -0.461 0.000 1.389 179 H HN -0.123 nan 8.280 nan 0.000 0.511 180 V N 0.139 120.078 119.914 0.043 0.000 2.261 180 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 180 V C 2.328 178.422 176.094 -0.001 0.000 1.047 180 V CA 2.257 64.542 62.300 -0.025 0.000 1.015 180 V CB -0.731 31.049 31.823 -0.071 0.000 0.642 180 V HN 0.535 nan 8.190 nan 0.000 0.446 181 T N -0.342 114.227 114.554 0.024 0.000 2.635 181 T HA -0.303 4.047 4.350 -0.000 0.000 0.267 181 T C 1.873 176.592 174.700 0.032 0.000 1.040 181 T CA 2.046 64.161 62.100 0.026 0.000 1.156 181 T CB -0.332 68.558 68.868 0.037 0.000 0.863 181 T HN 0.644 nan 8.240 nan 0.000 0.430 182 E N 0.944 121.178 120.200 0.057 0.000 2.085 182 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 182 E C 2.384 179.005 176.600 0.036 0.000 0.994 182 E CA 1.129 57.565 56.400 0.060 0.000 0.801 182 E CB -0.263 29.499 29.700 0.104 0.000 0.743 182 E HN 0.491 nan 8.360 nan 0.000 0.453 183 A N 1.022 123.855 122.820 0.022 0.000 1.902 183 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 183 A C 2.384 179.959 177.584 -0.014 0.000 1.181 183 A CA 1.797 53.828 52.037 -0.011 0.000 0.623 183 A CB -0.773 18.198 19.000 -0.048 0.000 0.818 183 A HN 0.428 nan 8.150 nan 0.000 0.443 184 A N -0.268 122.545 122.820 -0.010 0.000 1.877 184 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 184 A C 2.172 179.756 177.584 0.000 0.000 1.186 184 A CA 1.493 53.525 52.037 -0.008 0.000 0.620 184 A CB -0.621 18.376 19.000 -0.006 0.000 0.822 184 A HN 0.462 nan 8.150 nan 0.000 0.443 185 L N -0.646 120.582 121.223 0.007 0.000 2.083 185 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 185 L C 2.430 179.306 176.870 0.010 0.000 1.083 185 L CA 0.875 55.721 54.840 0.010 0.000 0.752 185 L CB -0.404 41.665 42.059 0.016 0.000 0.899 185 L HN 0.381 nan 8.230 nan 0.000 0.433 186 L N -0.740 120.489 121.223 0.010 0.000 2.217 186 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 186 L C 1.424 178.296 176.870 0.003 0.000 1.107 186 L CA 0.940 55.786 54.840 0.010 0.000 0.783 186 L CB -0.436 41.631 42.059 0.012 0.000 0.919 186 L HN 0.511 nan 8.230 nan 0.000 0.442 187 G N -0.579 108.220 108.800 -0.002 0.000 2.145 187 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.145 187 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.145 187 G C 0.225 175.117 174.900 -0.012 0.000 1.017 187 G CA -0.277 44.820 45.100 -0.005 0.000 0.682 187 G HN 0.432 nan 8.290 nan 0.000 0.504 188 A N -0.037 122.771 122.820 -0.021 0.000 2.462 188 A HA 0.560 4.880 4.320 -0.000 0.000 0.243 188 A C 1.085 178.648 177.584 -0.036 0.000 1.076 188 A CA 1.047 53.063 52.037 -0.035 0.000 0.773 188 A CB 0.248 19.215 19.000 -0.055 0.000 1.010 188 A HN 0.302 nan 8.150 nan 0.000 0.493 189 D N 0.669 121.049 120.400 -0.035 0.000 2.149 189 D HA 0.094 4.734 4.640 -0.000 0.000 0.201 189 D C 0.218 176.485 176.300 -0.054 0.000 0.972 189 D CA 1.414 55.399 54.000 -0.024 0.000 0.835 189 D CB -0.034 40.765 40.800 -0.002 0.000 0.966 189 D HN 0.587 nan 8.370 nan 0.000 0.476 190 I N -0.635 119.865 120.570 -0.117 0.000 2.894 190 I HA 0.573 4.743 4.170 -0.000 0.000 0.302 190 I C -1.335 174.639 176.117 -0.238 0.000 1.188 190 I CA -1.363 59.796 61.300 -0.235 0.000 1.014 190 I CB 2.506 40.208 38.000 -0.497 0.000 1.242 190 I HN -0.222 nan 8.210 nan 0.000 0.430 191 A N 2.178 124.857 122.820 -0.235 0.000 2.359 191 A HA 0.736 5.056 4.320 -0.000 0.000 0.303 191 A C -0.703 176.772 177.584 -0.182 0.000 1.066 191 A CA -0.543 51.374 52.037 -0.200 0.000 0.730 191 A CB 1.720 20.628 19.000 -0.154 0.000 1.211 191 A HN 0.617 nan 8.150 nan 0.000 0.439 192 T N 3.838 118.284 114.554 -0.180 0.000 2.797 192 T HA 0.708 5.058 4.350 -0.000 0.000 0.279 192 T C -0.328 174.326 174.700 -0.076 0.000 0.991 192 T CA -0.398 61.663 62.100 -0.064 0.000 0.979 192 T CB 0.185 69.011 68.868 -0.070 0.000 0.943 192 T HN 0.992 nan 8.240 nan 0.000 0.444 193 M N 4.301 123.908 119.600 0.012 0.000 2.622 193 M HA 0.710 5.190 4.480 -0.000 0.000 0.276 193 M C -3.065 173.299 176.300 0.107 0.000 1.265 193 M CA -2.284 53.015 55.300 -0.001 0.000 0.850 193 M CB 2.281 34.832 32.600 -0.081 0.000 1.720 193 M HN 0.233 nan 8.290 nan 0.000 0.465 194 P HA 0.073 nan 4.420 nan 0.000 0.274 194 P C 0.061 177.481 177.300 0.200 0.000 1.237 194 P CA 0.126 63.302 63.100 0.127 0.000 0.793 194 P CB 0.547 32.301 31.700 0.090 0.000 0.977 195 H N 2.054 121.183 119.070 0.098 0.000 2.390 195 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 195 H C 1.643 177.047 175.328 0.125 0.000 1.106 195 H CA 2.386 58.483 56.048 0.083 0.000 1.297 195 H CB -0.201 29.550 29.762 -0.018 0.000 1.375 195 H HN 0.464 nan 8.280 nan 0.000 0.509 196 A N 0.380 123.259 122.820 0.099 0.000 1.933 196 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 196 A C 2.798 180.405 177.584 0.039 0.000 1.175 196 A CA 1.591 53.660 52.037 0.053 0.000 0.628 196 A CB -0.713 18.343 19.000 0.093 0.000 0.814 196 A HN 0.318 nan 8.150 nan 0.000 0.444 197 V N -1.873 118.076 119.914 0.059 0.000 2.591 197 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 197 V C 2.169 178.287 176.094 0.041 0.000 1.053 197 V CA 1.481 63.804 62.300 0.040 0.000 1.068 197 V CB -0.872 30.956 31.823 0.008 0.000 0.689 197 V HN 0.584 nan 8.190 nan 0.000 0.462 198 F N 0.775 120.694 119.950 -0.051 0.000 2.134 198 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 198 F C 2.391 178.223 175.800 0.053 0.000 1.097 198 F CA 1.340 59.324 58.000 -0.027 0.000 1.264 198 F CB 0.075 38.981 39.000 -0.156 0.000 1.001 198 F HN -0.011 nan 8.300 nan 0.000 0.479 199 K N -0.077 120.413 120.400 0.150 0.000 2.504 199 K HA -0.096 4.224 4.320 -0.000 0.000 0.195 199 K C 1.613 178.307 176.600 0.157 0.000 1.036 199 K CA 0.578 56.968 56.287 0.173 0.000 0.984 199 K CB -0.140 32.351 32.500 -0.016 0.000 0.788 199 K HN 0.399 nan 8.250 nan 0.000 0.488 200 Q N 0.077 119.948 119.800 0.120 0.000 2.392 200 Q HA 0.175 4.515 4.340 -0.000 0.000 0.219 200 Q C 2.095 178.142 176.000 0.077 0.000 0.895 200 Q CA 0.046 55.898 55.803 0.082 0.000 0.929 200 Q CB 0.373 29.146 28.738 0.060 0.000 1.077 200 Q HN 0.280 nan 8.270 nan 0.000 0.532 201 L N 0.445 121.722 121.223 0.090 0.000 2.081 201 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 201 L C 2.153 179.059 176.870 0.061 0.000 1.080 201 L CA 1.265 56.144 54.840 0.064 0.000 0.754 201 L CB -0.463 41.631 42.059 0.058 0.000 0.893 201 L HN 0.198 nan 8.230 nan 0.000 0.433 202 L N -0.801 120.457 121.223 0.058 0.000 2.418 202 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 202 L C 0.952 177.842 176.870 0.034 0.000 1.125 202 L CA 0.160 55.004 54.840 0.007 0.000 0.835 202 L CB -0.168 41.840 42.059 -0.086 0.000 0.953 202 L HN 0.124 nan 8.230 nan 0.000 0.454 203 K N 0.971 121.402 120.400 0.051 0.000 2.451 203 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 203 K C -0.436 176.229 176.600 0.108 0.000 1.020 203 K CA 0.490 56.810 56.287 0.056 0.000 1.008 203 K CB 0.222 32.742 32.500 0.033 0.000 0.917 203 K HN 0.021 nan 8.250 nan 0.000 0.478 204 H N 3.405 122.468 119.070 -0.012 0.000 3.159 204 H HA 0.077 4.633 4.556 -0.000 0.000 0.313 204 H C -2.496 172.824 175.328 -0.013 0.000 1.071 204 H CA -1.390 54.651 56.048 -0.012 0.000 1.451 204 H CB 1.780 31.533 29.762 -0.015 0.000 2.075 204 H HN 0.284 nan 8.280 nan 0.000 0.443 205 P HA -0.126 nan 4.420 nan 0.000 0.216 205 P C 1.845 179.234 177.300 0.149 0.000 1.154 205 P CA 1.106 64.235 63.100 0.049 0.000 0.865 205 P CB 0.389 32.062 31.700 -0.046 0.000 0.789 206 L N -1.760 119.663 121.223 0.334 0.000 2.201 206 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 206 L C 2.239 179.152 176.870 0.071 0.000 1.105 206 L CA 1.479 56.420 54.840 0.168 0.000 0.775 206 L CB -1.243 40.894 42.059 0.129 0.000 0.913 206 L HN 0.063 nan 8.230 nan 0.000 0.440 207 T N -0.872 113.729 114.554 0.079 0.000 2.737 207 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 207 T C 1.415 176.125 174.700 0.016 0.000 1.038 207 T CA 1.394 63.500 62.100 0.010 0.000 1.144 207 T CB -0.174 68.695 68.868 0.003 0.000 0.866 207 T HN 0.347 nan 8.240 nan 0.000 0.434 208 D N 1.316 121.736 120.400 0.034 0.000 2.097 208 D HA -0.037 4.603 4.640 -0.000 0.000 0.195 208 D C 2.099 178.408 176.300 0.014 0.000 0.989 208 D CA 0.899 54.910 54.000 0.019 0.000 0.827 208 D CB -0.421 40.392 40.800 0.021 0.000 0.966 208 D HN 0.374 nan 8.370 nan 0.000 0.456 209 I N 1.132 121.715 120.570 0.023 0.000 2.286 209 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 209 I C 2.503 178.624 176.117 0.007 0.000 1.115 209 I CA 1.259 62.568 61.300 0.016 0.000 1.392 209 I CB -0.531 37.483 38.000 0.022 0.000 1.065 209 I HN 0.006 nan 8.210 nan 0.000 0.418 210 G N 1.129 109.932 108.800 0.004 0.000 2.509 210 G HA2 0.010 3.969 3.960 -0.000 0.000 0.218 210 G HA3 0.010 3.969 3.960 -0.000 0.000 0.218 210 G C 0.902 175.797 174.900 -0.008 0.000 1.124 210 G CA 0.261 45.358 45.100 -0.005 0.000 0.776 210 G HN 0.143 nan 8.290 nan 0.000 0.547 211 L N 0.000 121.219 121.223 -0.006 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 211 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502