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 2cx8_1_A DATA FIRST_RESID 4 DATA SEQUENCE HRAFSPGLTG VLPLRETRHL VEVLRARVGD RFTVFDGERE ALAEVVDLGP DATA SEQUENCE PLRYRVLEER RPEREVGVEV VLYVALLKGD KLAEVVRAAT ELGATRIQPL DATA SEQUENCE VTRHSVPKEX GEGKLRRLRA VALEAAKQSG RVVVPEVLPP IPLKAVPQVA DATA SEQUENCE QGLVAHVGAT ARVREVLDPE KPLALAVGPE GGFAEEEVAL LEARGFTPVS DATA SEQUENCE LGRRILRAET AALALLALCT AGEGR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.448 175.328 0.200 0.000 0.993 4 H CA 0.000 56.140 56.048 0.154 0.000 1.023 4 H CB 0.000 29.860 29.762 0.163 0.000 1.292 5 R N 3.450 123.701 120.500 -0.414 0.000 2.294 5 R HA 0.871 5.178 4.340 -0.056 0.000 0.319 5 R C -1.293 174.928 176.300 -0.131 0.000 0.984 5 R CA -0.797 55.208 56.100 -0.158 0.000 0.861 5 R CB 1.758 31.979 30.300 -0.131 0.000 1.104 5 R HN 0.491 nan 8.270 nan 0.000 0.451 6 A N 4.199 127.145 122.820 0.209 0.000 2.343 6 A HA 0.440 4.726 4.320 -0.056 0.000 0.316 6 A C -1.255 176.333 177.584 0.007 0.000 1.104 6 A CA -0.807 51.388 52.037 0.263 0.000 0.768 6 A CB 0.914 20.143 19.000 0.381 0.000 1.213 6 A HN 0.739 nan 8.150 nan 0.000 0.456 7 F N 2.975 122.744 119.950 -0.302 0.000 2.506 7 F HA 0.474 4.999 4.527 -0.002 0.000 0.371 7 F C 0.576 176.140 175.800 -0.392 0.000 1.078 7 F CA 0.523 58.020 58.000 -0.838 0.000 1.195 7 F CB 0.756 39.493 39.000 -0.439 0.000 1.099 7 F HN 0.377 nan 8.300 nan 0.000 0.548 8 S N 7.865 122.981 115.700 -0.974 0.000 2.721 8 S HA 0.423 4.859 4.470 -0.056 0.000 0.264 8 S C -2.830 171.354 174.600 -0.694 0.000 1.161 8 S CA -1.428 56.414 58.200 -0.598 0.000 1.113 8 S CB 0.820 63.916 63.200 -0.173 0.000 1.079 8 S HN 0.368 nan 8.310 nan 0.000 0.479 9 P HA 0.263 nan 4.420 nan 0.000 0.263 9 P C 0.854 178.016 177.300 -0.229 0.000 1.345 9 P CA 1.036 63.845 63.100 -0.485 0.000 1.119 9 P CB 0.047 31.543 31.700 -0.339 0.000 1.363 10 G N 2.852 111.544 108.800 -0.180 0.000 2.231 10 G HA2 -0.216 3.710 3.960 -0.056 0.000 0.206 10 G HA3 -0.216 3.710 3.960 -0.056 0.000 0.206 10 G C 0.298 175.163 174.900 -0.059 0.000 0.996 10 G CA -0.327 44.718 45.100 -0.092 0.000 0.645 10 G HN 0.440 nan 8.290 nan 0.000 0.498 11 L N 0.588 121.781 121.223 -0.051 0.000 3.634 11 L HA -0.226 4.080 4.340 -0.056 0.000 0.423 11 L C 2.056 178.959 176.870 0.054 0.000 1.253 11 L CA 2.219 57.094 54.840 0.058 0.000 0.885 11 L CB -3.043 39.028 42.059 0.020 0.000 1.789 11 L HN 1.138 nan 8.230 nan 0.000 0.904 12 T N -4.567 109.978 114.554 -0.016 0.000 3.055 12 T HA 0.307 4.623 4.350 -0.056 0.000 0.265 12 T C 1.555 176.111 174.700 -0.239 0.000 1.111 12 T CA 1.307 63.349 62.100 -0.096 0.000 1.118 12 T CB 0.696 69.508 68.868 -0.094 0.000 0.909 12 T HN 1.203 nan 8.240 nan 0.000 0.501 13 G N 0.079 108.557 108.800 -0.537 0.000 2.179 13 G HA2 -0.134 3.792 3.960 -0.056 0.000 0.220 13 G HA3 -0.134 3.792 3.960 -0.056 0.000 0.220 13 G C -0.098 174.201 174.900 -1.002 0.000 0.990 13 G CA -0.207 44.188 45.100 -1.176 0.000 0.646 13 G HN 0.750 nan 8.290 nan 0.000 0.517 14 V N 1.803 121.417 119.914 -0.501 0.000 2.531 14 V HA 0.631 4.718 4.120 -0.056 0.000 0.301 14 V C 0.532 176.651 176.094 0.041 0.000 1.034 14 V CA -0.867 61.327 62.300 -0.176 0.000 0.865 14 V CB 1.923 33.682 31.823 -0.107 0.000 0.995 14 V HN 0.280 nan 8.190 nan 0.000 0.424 15 L N 5.774 127.090 121.223 0.156 0.000 2.357 15 L HA 0.484 4.790 4.340 -0.056 0.000 0.273 15 L C -2.265 174.663 176.870 0.095 0.000 1.080 15 L CA -1.729 53.226 54.840 0.191 0.000 0.803 15 L CB 2.168 44.382 42.059 0.258 0.000 1.174 15 L HN 0.396 nan 8.230 nan 0.000 0.443 16 P HA 0.046 nan 4.420 nan 0.000 0.269 16 P C 0.861 178.214 177.300 0.088 0.000 1.209 16 P CA -0.153 62.993 63.100 0.076 0.000 0.776 16 P CB 0.615 32.382 31.700 0.111 0.000 0.876 17 L N 1.545 122.809 121.223 0.069 0.000 2.137 17 L HA -0.266 4.040 4.340 -0.056 0.000 0.213 17 L C 2.503 179.419 176.870 0.078 0.000 1.085 17 L CA 1.706 56.584 54.840 0.063 0.000 0.760 17 L CB -0.499 41.588 42.059 0.047 0.000 0.893 17 L HN 0.466 nan 8.230 nan 0.000 0.434 18 R N 0.458 121.014 120.500 0.093 0.000 2.061 18 R HA -0.179 4.127 4.340 -0.056 0.000 0.230 18 R C 2.153 178.537 176.300 0.140 0.000 1.140 18 R CA 1.491 57.652 56.100 0.102 0.000 0.940 18 R CB -0.092 30.265 30.300 0.096 0.000 0.839 18 R HN 0.094 nan 8.270 nan 0.000 0.429 19 E N -0.290 120.009 120.200 0.166 0.000 2.160 19 E HA -0.129 4.187 4.350 -0.056 0.000 0.195 19 E C 1.891 178.602 176.600 0.185 0.000 0.991 19 E CA 1.879 58.409 56.400 0.216 0.000 0.810 19 E CB -0.255 29.580 29.700 0.224 0.000 0.742 19 E HN 0.391 nan 8.360 nan 0.000 0.466 20 T N 0.491 115.123 114.554 0.131 0.000 2.737 20 T HA -0.154 4.162 4.350 -0.056 0.000 0.265 20 T C 1.800 176.533 174.700 0.055 0.000 1.038 20 T CA 1.350 63.501 62.100 0.084 0.000 1.144 20 T CB -0.115 68.796 68.868 0.071 0.000 0.866 20 T HN 0.090 nan 8.240 nan 0.000 0.434 21 R N 0.858 121.400 120.500 0.071 0.000 2.073 21 R HA -0.155 4.151 4.340 -0.056 0.000 0.234 21 R C 2.218 178.548 176.300 0.049 0.000 1.134 21 R CA 2.191 58.321 56.100 0.050 0.000 0.952 21 R CB -1.154 29.181 30.300 0.059 0.000 0.850 21 R HN 0.515 nan 8.270 nan 0.000 0.433 22 H N 0.570 119.647 119.070 0.011 0.000 2.319 22 H HA -0.147 4.374 4.556 -0.057 0.000 0.297 22 H C 1.841 177.135 175.328 -0.057 0.000 1.097 22 H CA 2.206 58.250 56.048 -0.007 0.000 1.285 22 H CB -0.317 29.466 29.762 0.035 0.000 1.368 22 H HN 0.209 nan 8.280 nan 0.000 0.495 23 L N -0.234 120.902 121.223 -0.145 0.000 2.093 23 L HA -0.051 4.256 4.340 -0.056 0.000 0.208 23 L C 2.193 178.923 176.870 -0.233 0.000 1.085 23 L CA 1.174 55.864 54.840 -0.250 0.000 0.755 23 L CB -0.495 41.476 42.059 -0.147 0.000 0.904 23 L HN 0.296 nan 8.230 nan 0.000 0.435 24 V N -1.181 118.644 119.914 -0.148 0.000 2.500 24 V HA -0.035 4.051 4.120 -0.056 0.000 0.243 24 V C 2.442 178.472 176.094 -0.107 0.000 1.039 24 V CA 0.981 63.211 62.300 -0.115 0.000 1.053 24 V CB -0.303 31.479 31.823 -0.068 0.000 0.695 24 V HN 0.320 nan 8.190 nan 0.000 0.463 25 E N 0.130 120.272 120.200 -0.097 0.000 2.076 25 E HA -0.055 4.262 4.350 -0.056 0.000 0.190 25 E C 2.139 178.673 176.600 -0.109 0.000 0.979 25 E CA 1.061 57.416 56.400 -0.076 0.000 0.807 25 E CB 0.055 29.734 29.700 -0.035 0.000 0.761 25 E HN 0.469 nan 8.360 nan 0.000 0.454 26 V N 1.045 120.843 119.914 -0.192 0.000 2.391 26 V HA -0.058 4.029 4.120 -0.056 0.000 0.237 26 V C 2.308 178.252 176.094 -0.249 0.000 1.046 26 V CA 0.730 62.897 62.300 -0.221 0.000 1.053 26 V CB -0.426 31.221 31.823 -0.293 0.000 0.704 26 V HN 0.133 nan 8.190 nan 0.000 0.475 27 L N -0.342 120.656 121.223 -0.376 0.000 2.552 27 L HA 0.152 4.458 4.340 -0.056 0.000 0.227 27 L C 0.548 177.305 176.870 -0.189 0.000 1.146 27 L CA 0.285 54.951 54.840 -0.290 0.000 0.858 27 L CB -0.644 41.185 42.059 -0.384 0.000 0.969 27 L HN 0.356 nan 8.230 nan 0.000 0.451 28 R N 0.382 120.780 120.500 -0.169 0.000 2.994 28 R HA -0.127 4.179 4.340 -0.056 0.000 0.267 28 R C 0.067 176.298 176.300 -0.115 0.000 0.914 28 R CA 0.253 56.282 56.100 -0.118 0.000 0.668 28 R CB -1.514 28.735 30.300 -0.086 0.000 1.524 28 R HN 0.394 nan 8.270 nan 0.000 0.478 29 A N 2.070 124.808 122.820 -0.136 0.000 2.304 29 A HA 0.743 5.029 4.320 -0.056 0.000 0.271 29 A C 0.249 177.777 177.584 -0.094 0.000 1.091 29 A CA -0.268 51.685 52.037 -0.141 0.000 0.812 29 A CB 0.719 19.591 19.000 -0.213 0.000 1.056 29 A HN 0.400 nan 8.150 nan 0.000 0.489 30 R N 0.180 120.634 120.500 -0.076 0.000 2.668 30 R HA 0.354 4.661 4.340 -0.056 0.000 0.272 30 R C -1.338 174.948 176.300 -0.024 0.000 1.019 30 R CA -0.858 55.216 56.100 -0.042 0.000 0.894 30 R CB 1.396 31.679 30.300 -0.028 0.000 1.228 30 R HN 0.497 nan 8.270 nan 0.000 0.460 31 V N 1.938 121.848 119.914 -0.007 0.000 2.681 31 V HA 0.094 4.181 4.120 -0.056 0.000 0.306 31 V C 1.560 177.670 176.094 0.027 0.000 1.077 31 V CA 2.323 64.633 62.300 0.017 0.000 1.224 31 V CB 0.594 32.428 31.823 0.018 0.000 0.879 31 V HN 1.110 nan 8.190 nan 0.000 0.494 32 G N 4.051 112.882 108.800 0.051 0.000 2.254 32 G HA2 -0.184 3.743 3.960 -0.056 0.000 0.225 32 G HA3 -0.184 3.743 3.960 -0.056 0.000 0.225 32 G C -0.084 174.858 174.900 0.069 0.000 1.003 32 G CA -0.017 45.117 45.100 0.056 0.000 0.622 32 G HN 0.692 nan 8.290 nan 0.000 0.507 33 D N 1.594 122.028 120.400 0.056 0.000 2.450 33 D HA 0.462 5.069 4.640 -0.056 0.000 0.247 33 D C 0.970 177.374 176.300 0.175 0.000 1.162 33 D CA 0.322 54.361 54.000 0.064 0.000 0.879 33 D CB 0.441 41.232 40.800 -0.014 0.000 1.163 33 D HN 0.405 nan 8.370 nan 0.000 0.472 34 R N 2.451 123.062 120.500 0.185 0.000 2.349 34 R HA 0.607 4.914 4.340 -0.056 0.000 0.299 34 R C -0.231 176.284 176.300 0.357 0.000 1.027 34 R CA -0.599 55.652 56.100 0.251 0.000 0.958 34 R CB 0.813 31.189 30.300 0.127 0.000 1.047 34 R HN 0.509 nan 8.270 nan 0.000 0.468 35 F N -1.926 118.029 119.950 0.009 0.000 2.789 35 F HA 0.583 5.080 4.527 -0.049 0.000 0.319 35 F C -0.704 175.080 175.800 -0.027 0.000 1.168 35 F CA -1.270 56.738 58.000 0.014 0.000 0.934 35 F CB 1.686 40.712 39.000 0.043 0.000 1.375 35 F HN 0.378 nan 8.300 nan 0.000 0.480 36 T N 0.430 114.888 114.554 -0.160 0.000 2.855 36 T HA 0.745 5.062 4.350 -0.056 0.000 0.281 36 T C -0.756 173.760 174.700 -0.308 0.000 1.007 36 T CA -0.446 61.487 62.100 -0.280 0.000 1.009 36 T CB 1.476 70.291 68.868 -0.088 0.000 0.983 36 T HN 1.214 nan 8.240 nan 0.000 0.455 37 V N 1.270 120.967 119.914 -0.361 0.000 2.919 37 V HA 1.014 5.100 4.120 -0.056 0.000 0.316 37 V C -0.627 175.458 176.094 -0.016 0.000 1.077 37 V CA -1.319 60.816 62.300 -0.276 0.000 0.977 37 V CB 0.995 32.462 31.823 -0.593 0.000 1.039 37 V HN 1.173 nan 8.190 nan 0.000 0.441 38 F N 0.111 119.987 119.950 -0.124 0.000 2.779 38 F HA 0.879 5.380 4.527 -0.043 0.000 0.316 38 F C -0.694 175.079 175.800 -0.045 0.000 1.164 38 F CA -0.461 57.505 58.000 -0.056 0.000 0.924 38 F CB 1.781 40.779 39.000 -0.004 0.000 1.348 38 F HN 0.569 nan 8.300 nan 0.000 0.467 39 D N -1.783 118.628 120.400 0.019 0.000 2.557 39 D HA 0.328 4.934 4.640 -0.056 0.000 0.317 39 D C 1.099 177.562 176.300 0.271 0.000 1.403 39 D CA 0.334 54.298 54.000 -0.061 0.000 0.886 39 D CB 0.441 41.108 40.800 -0.223 0.000 1.363 39 D HN 1.679 nan 8.370 nan 0.000 0.458 40 G N 0.324 109.353 108.800 0.381 0.000 2.195 40 G HA2 -0.274 3.653 3.960 -0.056 0.000 0.224 40 G HA3 -0.274 3.653 3.960 -0.056 0.000 0.224 40 G C 0.749 175.737 174.900 0.146 0.000 0.990 40 G CA 0.417 45.673 45.100 0.259 0.000 0.639 40 G HN 0.369 nan 8.290 nan 0.000 0.514 41 E N -0.849 119.422 120.200 0.119 0.000 2.502 41 E HA 0.193 4.509 4.350 -0.056 0.000 0.206 41 E C 1.194 177.829 176.600 0.059 0.000 0.821 41 E CA 0.013 56.455 56.400 0.069 0.000 1.354 41 E CB 1.067 30.795 29.700 0.046 0.000 1.336 41 E HN 0.449 nan 8.360 nan 0.000 0.675 42 R N 0.430 120.970 120.500 0.066 0.000 2.930 42 R HA 0.544 4.850 4.340 -0.056 0.000 0.257 42 R C -0.832 175.515 176.300 0.079 0.000 1.107 42 R CA -0.575 55.554 56.100 0.049 0.000 0.999 42 R CB 2.117 32.428 30.300 0.020 0.000 1.209 42 R HN -0.108 nan 8.270 nan 0.000 0.486 43 E N 0.014 120.241 120.200 0.044 0.000 2.352 43 E HA 0.669 4.986 4.350 -0.056 0.000 0.280 43 E C -2.111 174.481 176.600 -0.014 0.000 0.930 43 E CA -0.709 55.718 56.400 0.045 0.000 0.765 43 E CB 2.089 31.815 29.700 0.042 0.000 1.219 43 E HN 0.679 nan 8.360 nan 0.000 0.434 44 A N 2.525 125.310 122.820 -0.060 0.000 2.610 44 A HA 0.590 4.876 4.320 -0.056 0.000 0.291 44 A C -2.052 175.436 177.584 -0.161 0.000 1.086 44 A CA -0.794 51.189 52.037 -0.090 0.000 0.677 44 A CB 1.287 20.241 19.000 -0.077 0.000 1.278 44 A HN 0.512 nan 8.150 nan 0.000 0.414 45 L N 1.385 122.528 121.223 -0.133 0.000 2.265 45 L HA 0.751 5.058 4.340 -0.056 0.000 0.288 45 L C 0.294 177.037 176.870 -0.211 0.000 1.058 45 L CA 0.319 55.062 54.840 -0.161 0.000 0.809 45 L CB 0.540 42.553 42.059 -0.075 0.000 1.179 45 L HN 1.177 nan 8.230 nan 0.000 0.429 46 A N 4.693 127.264 122.820 -0.415 0.000 2.322 46 A HA 0.745 5.032 4.320 -0.056 0.000 0.327 46 A C -0.849 176.681 177.584 -0.090 0.000 1.134 46 A CA -0.621 51.178 52.037 -0.398 0.000 0.831 46 A CB 1.030 19.418 19.000 -1.021 0.000 1.288 46 A HN 0.738 nan 8.150 nan 0.000 0.472 47 E N 0.951 121.254 120.200 0.171 0.000 2.234 47 E HA 0.515 4.831 4.350 -0.056 0.000 0.266 47 E C -1.351 175.491 176.600 0.403 0.000 0.877 47 E CA -0.645 55.925 56.400 0.283 0.000 0.758 47 E CB 1.724 31.519 29.700 0.158 0.000 1.170 47 E HN 0.442 nan 8.360 nan 0.000 0.415 48 V N 4.612 124.749 119.914 0.372 0.000 2.599 48 V HA -0.020 4.067 4.120 -0.056 0.000 0.300 48 V C 1.003 177.197 176.094 0.166 0.000 1.034 48 V CA 0.152 62.603 62.300 0.252 0.000 1.115 48 V CB 1.111 32.963 31.823 0.048 0.000 0.934 48 V HN 0.700 nan 8.190 nan 0.000 0.485 49 V N 2.685 122.688 119.914 0.148 0.000 2.908 49 V HA 0.227 4.313 4.120 -0.056 0.000 0.240 49 V C 0.327 176.449 176.094 0.047 0.000 1.117 49 V CA 0.855 63.204 62.300 0.083 0.000 1.133 49 V CB 0.399 32.258 31.823 0.060 0.000 0.857 49 V HN 1.011 nan 8.190 nan 0.000 0.478 50 D N -1.792 118.634 120.400 0.044 0.000 2.837 50 D HA 0.381 4.988 4.640 -0.056 0.000 0.220 50 D C 0.270 176.582 176.300 0.019 0.000 1.236 50 D CA -0.480 53.533 54.000 0.021 0.000 0.838 50 D CB 1.703 42.508 40.800 0.010 0.000 1.647 50 D HN -0.055 nan 8.370 nan 0.000 0.486 51 L N 2.463 123.688 121.223 0.004 0.000 2.492 51 L HA 0.272 4.579 4.340 -0.056 0.000 0.223 51 L C 1.856 178.727 176.870 0.002 0.000 1.132 51 L CA 0.636 55.473 54.840 -0.004 0.000 0.850 51 L CB -1.051 40.998 42.059 -0.017 0.000 0.966 51 L HN 0.796 nan 8.230 nan 0.000 0.454 52 G N 1.130 109.932 108.800 0.003 0.000 2.602 52 G HA2 -0.313 3.613 3.960 -0.056 0.000 0.310 52 G HA3 -0.313 3.613 3.960 -0.056 0.000 0.310 52 G C -1.712 173.189 174.900 0.002 0.000 1.183 52 G CA 0.130 45.231 45.100 0.003 0.000 0.979 52 G HN 0.319 nan 8.290 nan 0.000 0.545 53 P HA 0.457 nan 4.420 nan 0.000 0.276 53 P C -2.350 174.956 177.300 0.010 0.000 1.244 53 P CA -0.875 62.231 63.100 0.011 0.000 0.801 53 P CB 0.668 32.376 31.700 0.013 0.000 1.006 54 P HA 0.250 nan 4.420 nan 0.000 0.278 54 P C -0.152 177.166 177.300 0.030 0.000 1.238 54 P CA -0.564 62.552 63.100 0.026 0.000 0.794 54 P CB 0.906 32.622 31.700 0.027 0.000 0.955 55 L N 3.000 124.253 121.223 0.049 0.000 2.485 55 L HA 0.111 4.418 4.340 -0.056 0.000 0.275 55 L C 0.342 177.270 176.870 0.097 0.000 1.207 55 L CA 0.159 55.038 54.840 0.064 0.000 0.855 55 L CB 0.194 42.290 42.059 0.062 0.000 1.114 55 L HN 0.391 nan 8.230 nan 0.000 0.485 56 R N 3.994 124.539 120.500 0.075 0.000 2.711 56 R HA 0.563 4.869 4.340 -0.056 0.000 0.284 56 R C -1.563 174.808 176.300 0.118 0.000 0.968 56 R CA -0.586 55.516 56.100 0.004 0.000 0.924 56 R CB 1.877 32.147 30.300 -0.051 0.000 1.162 56 R HN 0.654 nan 8.270 nan 0.000 0.465 57 Y N -1.509 118.857 120.300 0.110 0.000 2.615 57 Y HA 0.596 5.099 4.550 -0.078 0.000 0.341 57 Y C -1.204 174.735 175.900 0.065 0.000 1.089 57 Y CA -1.686 56.501 58.100 0.145 0.000 1.049 57 Y CB 1.158 39.791 38.460 0.289 0.000 1.296 57 Y HN 0.520 nan 8.280 nan 0.000 0.470 58 R N 0.697 121.363 120.500 0.277 0.000 2.637 58 R HA 0.789 5.095 4.340 -0.056 0.000 0.291 58 R C -1.715 174.707 176.300 0.203 0.000 0.963 58 R CA -1.143 55.051 56.100 0.156 0.000 0.901 58 R CB 2.016 32.364 30.300 0.079 0.000 1.160 58 R HN 0.506 nan 8.270 nan 0.000 0.457 59 V N 4.642 124.645 119.914 0.148 0.000 2.439 59 V HA -0.005 4.081 4.120 -0.056 0.000 0.271 59 V C 1.080 177.193 176.094 0.032 0.000 1.040 59 V CA -0.179 62.168 62.300 0.079 0.000 1.002 59 V CB 0.559 32.421 31.823 0.064 0.000 1.000 59 V HN 0.709 nan 8.190 nan 0.000 0.477 60 L N 4.015 125.241 121.223 0.006 0.000 2.034 60 L HA 0.101 4.408 4.340 -0.056 0.000 0.203 60 L C 1.132 178.000 176.870 -0.004 0.000 1.074 60 L CA 1.405 56.248 54.840 0.005 0.000 0.748 60 L CB -0.140 41.920 42.059 0.000 0.000 0.905 60 L HN 0.916 nan 8.230 nan 0.000 0.439 61 E N -1.016 119.173 120.200 -0.018 0.000 2.291 61 E HA 0.317 4.634 4.350 -0.056 0.000 0.276 61 E C -0.951 175.635 176.600 -0.024 0.000 0.896 61 E CA -0.744 55.647 56.400 -0.016 0.000 0.774 61 E CB 1.474 31.167 29.700 -0.013 0.000 1.227 61 E HN -0.070 nan 8.360 nan 0.000 0.413 62 E N 2.266 122.457 120.200 -0.016 0.000 2.414 62 E HA 0.120 4.437 4.350 -0.056 0.000 0.263 62 E C -0.865 175.725 176.600 -0.016 0.000 1.000 62 E CA 0.206 56.597 56.400 -0.016 0.000 0.914 62 E CB 0.573 30.268 29.700 -0.008 0.000 0.948 62 E HN 0.370 nan 8.360 nan 0.000 0.444 63 R N 2.004 122.493 120.500 -0.018 0.000 2.923 63 R HA 0.510 4.817 4.340 -0.056 0.000 0.252 63 R C -0.740 175.556 176.300 -0.008 0.000 1.130 63 R CA -0.766 55.325 56.100 -0.015 0.000 1.043 63 R CB 1.128 31.414 30.300 -0.023 0.000 1.205 63 R HN 0.390 nan 8.270 nan 0.000 0.495 64 R N 1.590 122.085 120.500 -0.009 0.000 2.215 64 R HA 0.360 4.666 4.340 -0.056 0.000 0.336 64 R C -2.221 174.073 176.300 -0.009 0.000 0.996 64 R CA -2.006 54.090 56.100 -0.006 0.000 0.847 64 R CB 0.822 31.118 30.300 -0.008 0.000 1.127 64 R HN 0.453 nan 8.270 nan 0.000 0.465 65 P HA -0.064 nan 4.420 nan 0.000 0.265 65 P C -0.283 177.002 177.300 -0.024 0.000 1.187 65 P CA 0.100 63.196 63.100 -0.007 0.000 0.766 65 P CB 0.580 32.291 31.700 0.018 0.000 0.820 66 E N 2.736 122.907 120.200 -0.048 0.000 2.217 66 E HA 0.001 4.318 4.350 -0.056 0.000 0.279 66 E C 0.688 177.262 176.600 -0.044 0.000 1.068 66 E CA -0.233 56.137 56.400 -0.050 0.000 0.882 66 E CB 0.342 30.000 29.700 -0.071 0.000 1.039 66 E HN 0.221 nan 8.360 nan 0.000 0.418 67 R N 2.499 122.982 120.500 -0.029 0.000 2.225 67 R HA 0.115 4.422 4.340 -0.056 0.000 0.194 67 R C -0.003 176.284 176.300 -0.022 0.000 0.949 67 R CA 0.222 56.309 56.100 -0.022 0.000 1.088 67 R CB 0.115 30.408 30.300 -0.011 0.000 1.106 67 R HN 0.516 nan 8.270 nan 0.000 0.566 68 E N 1.112 121.298 120.200 -0.022 0.000 2.392 68 E HA 0.019 4.336 4.350 -0.056 0.000 0.259 68 E C 1.455 178.040 176.600 -0.024 0.000 1.108 68 E CA -0.065 56.323 56.400 -0.020 0.000 0.916 68 E CB 1.242 30.931 29.700 -0.018 0.000 0.989 68 E HN -0.246 nan 8.360 nan 0.000 0.432 69 V N 1.010 120.912 119.914 -0.020 0.000 2.427 69 V HA -0.121 3.965 4.120 -0.056 0.000 0.248 69 V C 1.536 177.617 176.094 -0.022 0.000 1.051 69 V CA 2.227 64.514 62.300 -0.021 0.000 1.048 69 V CB -0.699 31.114 31.823 -0.016 0.000 0.666 69 V HN 0.979 nan 8.190 nan 0.000 0.456 70 G N -0.422 108.366 108.800 -0.020 0.000 2.231 70 G HA2 -0.146 3.781 3.960 -0.056 0.000 0.206 70 G HA3 -0.146 3.781 3.960 -0.056 0.000 0.206 70 G C 0.143 175.033 174.900 -0.017 0.000 0.996 70 G CA 0.125 45.214 45.100 -0.020 0.000 0.645 70 G HN 1.171 nan 8.290 nan 0.000 0.498 71 V N -2.935 116.969 119.914 -0.016 0.000 3.147 71 V HA 0.835 4.921 4.120 -0.056 0.000 0.306 71 V C -0.411 175.675 176.094 -0.014 0.000 1.209 71 V CA -1.710 60.581 62.300 -0.015 0.000 1.023 71 V CB 1.862 33.675 31.823 -0.016 0.000 1.059 71 V HN 0.123 nan 8.190 nan 0.000 0.435 72 E N 1.087 121.279 120.200 -0.013 0.000 2.384 72 E HA 0.394 4.711 4.350 -0.056 0.000 0.266 72 E C -0.815 175.776 176.600 -0.014 0.000 1.012 72 E CA 0.011 56.403 56.400 -0.014 0.000 0.901 72 E CB 1.718 31.412 29.700 -0.010 0.000 0.967 72 E HN 0.591 nan 8.360 nan 0.000 0.435 73 V N 3.898 123.802 119.914 -0.018 0.000 2.380 73 V HA 0.145 4.231 4.120 -0.056 0.000 0.286 73 V C -0.269 175.806 176.094 -0.031 0.000 1.015 73 V CA -0.763 61.528 62.300 -0.015 0.000 0.834 73 V CB 1.759 33.576 31.823 -0.010 0.000 1.009 73 V HN 0.349 nan 8.190 nan 0.000 0.428 74 V N 6.330 126.221 119.914 -0.037 0.000 2.333 74 V HA 0.402 4.488 4.120 -0.056 0.000 0.274 74 V C -0.163 175.843 176.094 -0.147 0.000 1.028 74 V CA -0.561 61.660 62.300 -0.132 0.000 0.851 74 V CB 1.522 33.239 31.823 -0.177 0.000 1.000 74 V HN 0.653 nan 8.190 nan 0.000 0.456 75 L N 6.663 127.792 121.223 -0.156 0.000 2.265 75 L HA 0.484 4.790 4.340 -0.056 0.000 0.288 75 L C -0.933 175.843 176.870 -0.157 0.000 1.058 75 L CA 0.079 54.884 54.840 -0.059 0.000 0.809 75 L CB 0.446 42.499 42.059 -0.011 0.000 1.179 75 L HN 0.547 nan 8.230 nan 0.000 0.429 76 Y N 4.931 125.314 120.300 0.138 0.000 2.504 76 Y HA 0.507 5.025 4.550 -0.055 0.000 0.339 76 Y C -0.055 175.922 175.900 0.128 0.000 0.974 76 Y CA -0.360 57.817 58.100 0.128 0.000 1.232 76 Y CB 1.530 40.077 38.460 0.144 0.000 1.108 76 Y HN 0.438 nan 8.280 nan 0.000 0.509 77 V N 3.690 123.713 119.914 0.181 0.000 2.495 77 V HA 0.817 4.903 4.120 -0.056 0.000 0.298 77 V C -0.129 176.022 176.094 0.095 0.000 1.031 77 V CA -0.865 61.510 62.300 0.126 0.000 0.871 77 V CB 1.151 33.012 31.823 0.063 0.000 0.988 77 V HN 0.793 nan 8.190 nan 0.000 0.432 78 A N 6.476 129.326 122.820 0.050 0.000 2.462 78 A HA 0.481 4.768 4.320 -0.056 0.000 0.243 78 A C -0.147 177.437 177.584 -0.001 0.000 1.076 78 A CA -0.311 51.733 52.037 0.012 0.000 0.773 78 A CB 0.024 18.958 19.000 -0.110 0.000 1.010 78 A HN 0.869 nan 8.150 nan 0.000 0.493 79 L N 2.040 123.270 121.223 0.012 0.000 2.601 79 L HA 0.056 4.362 4.340 -0.056 0.000 0.277 79 L C 0.212 177.077 176.870 -0.009 0.000 1.219 79 L CA 0.945 55.789 54.840 0.006 0.000 0.915 79 L CB -0.610 41.456 42.059 0.011 0.000 1.160 79 L HN 0.539 nan 8.230 nan 0.000 0.494 80 L N 3.553 124.770 121.223 -0.009 0.000 2.322 80 L HA 0.475 4.781 4.340 -0.056 0.000 0.269 80 L C 0.352 177.217 176.870 -0.008 0.000 1.012 80 L CA -1.048 53.784 54.840 -0.015 0.000 0.815 80 L CB 1.414 43.463 42.059 -0.017 0.000 1.295 80 L HN 0.488 nan 8.230 nan 0.000 0.438 81 K N 0.420 120.814 120.400 -0.009 0.000 2.319 81 K HA 0.400 4.687 4.320 -0.056 0.000 0.265 81 K C 0.700 177.297 176.600 -0.005 0.000 1.000 81 K CA 0.928 57.212 56.287 -0.006 0.000 0.943 81 K CB 0.617 33.113 32.500 -0.006 0.000 0.950 81 K HN 0.746 nan 8.250 nan 0.000 0.485 82 G N 2.575 111.373 108.800 -0.003 0.000 2.582 82 G HA2 -0.299 3.628 3.960 -0.056 0.000 0.288 82 G HA3 -0.299 3.628 3.960 -0.056 0.000 0.288 82 G C -0.230 174.669 174.900 -0.002 0.000 1.247 82 G CA 0.380 45.478 45.100 -0.003 0.000 0.972 82 G HN 0.810 nan 8.290 nan 0.000 0.557 83 D N 0.839 121.238 120.400 -0.002 0.000 2.491 83 D HA 0.179 4.785 4.640 -0.056 0.000 0.228 83 D C 1.866 178.165 176.300 -0.002 0.000 1.183 83 D CA 0.070 54.069 54.000 -0.002 0.000 0.827 83 D CB 0.379 41.178 40.800 -0.001 0.000 0.989 83 D HN 0.503 nan 8.370 nan 0.000 0.494 84 K N 0.244 120.642 120.400 -0.004 0.000 2.097 84 K HA -0.007 4.280 4.320 -0.056 0.000 0.206 84 K C 1.963 178.561 176.600 -0.003 0.000 1.049 84 K CA 0.574 56.858 56.287 -0.004 0.000 0.933 84 K CB 0.208 32.703 32.500 -0.008 0.000 0.717 84 K HN 0.152 nan 8.250 nan 0.000 0.442 85 L N 0.452 121.674 121.223 -0.002 0.000 2.450 85 L HA -0.135 4.171 4.340 -0.056 0.000 0.224 85 L C 2.281 179.151 176.870 -0.000 0.000 1.149 85 L CA 0.381 55.221 54.840 -0.001 0.000 0.816 85 L CB -0.421 41.639 42.059 0.001 0.000 0.932 85 L HN 0.240 nan 8.230 nan 0.000 0.449 86 A N -0.043 122.777 122.820 -0.001 0.000 1.930 86 A HA -0.148 4.139 4.320 -0.056 0.000 0.215 86 A C 2.082 179.665 177.584 -0.000 0.000 1.176 86 A CA 0.993 53.029 52.037 -0.001 0.000 0.632 86 A CB -0.115 18.884 19.000 -0.000 0.000 0.819 86 A HN 0.360 nan 8.150 nan 0.000 0.445 87 E N -0.257 119.943 120.200 -0.000 0.000 2.028 87 E HA -0.105 4.212 4.350 -0.056 0.000 0.191 87 E C 1.976 178.577 176.600 0.001 0.000 0.988 87 E CA 1.329 57.730 56.400 0.000 0.000 0.799 87 E CB -0.361 29.339 29.700 -0.000 0.000 0.755 87 E HN 0.285 nan 8.360 nan 0.000 0.447 88 V N 0.827 120.742 119.914 0.001 0.000 2.252 88 V HA -0.297 3.789 4.120 -0.056 0.000 0.249 88 V C 2.307 178.402 176.094 0.002 0.000 1.056 88 V CA 1.688 63.990 62.300 0.004 0.000 1.022 88 V CB -0.572 31.254 31.823 0.005 0.000 0.641 88 V HN 0.155 nan 8.190 nan 0.000 0.445 89 V N -0.223 119.691 119.914 0.000 0.000 2.287 89 V HA -0.324 3.762 4.120 -0.056 0.000 0.248 89 V C 2.573 178.666 176.094 -0.002 0.000 1.053 89 V CA 2.587 64.885 62.300 -0.002 0.000 1.027 89 V CB -0.795 31.026 31.823 -0.003 0.000 0.646 89 V HN 0.512 nan 8.190 nan 0.000 0.447 90 R N 0.047 120.547 120.500 -0.000 0.000 2.073 90 R HA -0.175 4.132 4.340 -0.056 0.000 0.234 90 R C 2.289 178.590 176.300 0.002 0.000 1.134 90 R CA 1.812 57.913 56.100 0.001 0.000 0.952 90 R CB -0.477 29.824 30.300 0.001 0.000 0.850 90 R HN 0.490 nan 8.270 nan 0.000 0.433 91 A N 0.363 123.185 122.820 0.003 0.000 1.930 91 A HA -0.032 4.254 4.320 -0.056 0.000 0.217 91 A C 2.261 179.848 177.584 0.004 0.000 1.175 91 A CA 1.505 53.545 52.037 0.004 0.000 0.627 91 A CB -0.566 18.437 19.000 0.006 0.000 0.815 91 A HN 0.542 nan 8.150 nan 0.000 0.443 92 A N -1.069 121.753 122.820 0.003 0.000 1.968 92 A HA 0.008 4.295 4.320 -0.056 0.000 0.217 92 A C 2.232 179.815 177.584 -0.002 0.000 1.169 92 A CA 2.006 54.044 52.037 0.002 0.000 0.638 92 A CB -0.934 18.067 19.000 0.000 0.000 0.812 92 A HN 0.413 nan 8.150 nan 0.000 0.446 93 T N 0.741 115.293 114.554 -0.003 0.000 2.770 93 T HA -0.132 4.184 4.350 -0.056 0.000 0.263 93 T C 1.806 176.505 174.700 -0.002 0.000 1.039 93 T CA 1.534 63.632 62.100 -0.004 0.000 1.142 93 T CB -0.297 68.569 68.868 -0.004 0.000 0.868 93 T HN 0.887 nan 8.240 nan 0.000 0.435 94 E N 1.178 121.378 120.200 0.000 0.000 2.274 94 E HA 0.003 4.319 4.350 -0.056 0.000 0.194 94 E C 1.797 178.398 176.600 0.001 0.000 0.996 94 E CA 0.676 57.077 56.400 0.002 0.000 0.840 94 E CB -0.433 29.270 29.700 0.004 0.000 0.772 94 E HN 0.406 nan 8.360 nan 0.000 0.491 95 L N 0.132 121.356 121.223 0.001 0.000 2.591 95 L HA 0.241 4.548 4.340 -0.056 0.000 0.228 95 L C 1.281 178.150 176.870 -0.002 0.000 1.133 95 L CA 0.517 55.358 54.840 0.001 0.000 0.880 95 L CB 0.307 42.369 42.059 0.005 0.000 1.033 95 L HN 0.503 nan 8.230 nan 0.000 0.450 96 G N -0.396 108.402 108.800 -0.004 0.000 2.163 96 G HA2 -0.210 3.717 3.960 -0.056 0.000 0.213 96 G HA3 -0.210 3.717 3.960 -0.056 0.000 0.213 96 G C 0.404 175.298 174.900 -0.010 0.000 0.991 96 G CA -0.162 44.933 45.100 -0.007 0.000 0.653 96 G HN 0.426 nan 8.290 nan 0.000 0.518 97 A N 0.328 123.142 122.820 -0.010 0.000 2.520 97 A HA 0.596 4.883 4.320 -0.056 0.000 0.235 97 A C 1.635 179.206 177.584 -0.022 0.000 1.065 97 A CA 1.685 53.712 52.037 -0.017 0.000 0.764 97 A CB 0.260 19.248 19.000 -0.020 0.000 1.002 97 A HN 1.471 nan 8.150 nan 0.000 0.502 98 T N -0.955 113.582 114.554 -0.029 0.000 3.014 98 T HA 0.316 4.632 4.350 -0.056 0.000 0.250 98 T C 0.577 175.255 174.700 -0.038 0.000 1.060 98 T CA 0.520 62.603 62.100 -0.028 0.000 1.040 98 T CB -0.080 68.773 68.868 -0.025 0.000 0.971 98 T HN 0.841 nan 8.240 nan 0.000 0.497 99 R N 0.015 120.481 120.500 -0.057 0.000 2.604 99 R HA 0.616 4.923 4.340 -0.056 0.000 0.261 99 R C -2.249 173.985 176.300 -0.109 0.000 1.080 99 R CA -0.804 55.251 56.100 -0.075 0.000 0.917 99 R CB 1.327 31.576 30.300 -0.085 0.000 1.252 99 R HN 0.237 nan 8.270 nan 0.000 0.456 100 I N 3.191 123.703 120.570 -0.096 0.000 2.436 100 I HA 0.315 4.452 4.170 -0.056 0.000 0.289 100 I C -0.839 175.212 176.117 -0.109 0.000 1.010 100 I CA -0.848 60.392 61.300 -0.100 0.000 1.098 100 I CB 2.061 40.031 38.000 -0.050 0.000 1.266 100 I HN 0.526 nan 8.210 nan 0.000 0.434 101 Q N 8.819 128.522 119.800 -0.162 0.000 2.363 101 Q HA 0.491 4.798 4.340 -0.056 0.000 0.265 101 Q C -2.721 173.293 176.000 0.023 0.000 1.032 101 Q CA -1.869 53.876 55.803 -0.097 0.000 0.746 101 Q CB 1.925 30.533 28.738 -0.217 0.000 1.237 101 Q HN 0.217 nan 8.270 nan 0.000 0.475 102 P HA 0.223 nan 4.420 nan 0.000 0.275 102 P C -1.050 176.308 177.300 0.097 0.000 1.227 102 P CA -0.065 63.072 63.100 0.062 0.000 0.781 102 P CB 0.761 32.482 31.700 0.035 0.000 0.906 103 L N 1.961 123.250 121.223 0.109 0.000 2.362 103 L HA 0.492 4.798 4.340 -0.056 0.000 0.271 103 L C -0.406 176.512 176.870 0.079 0.000 1.002 103 L CA -1.290 53.619 54.840 0.115 0.000 0.818 103 L CB 2.074 44.231 42.059 0.164 0.000 1.298 103 L HN 0.014 nan 8.230 nan 0.000 0.420 104 V N 1.416 121.366 119.914 0.061 0.000 2.408 104 V HA 0.370 4.456 4.120 -0.056 0.000 0.267 104 V C 0.533 176.656 176.094 0.049 0.000 1.047 104 V CA -0.174 62.150 62.300 0.040 0.000 0.937 104 V CB 1.074 32.913 31.823 0.025 0.000 0.999 104 V HN 0.943 nan 8.190 nan 0.000 0.472 105 T N 1.927 116.511 114.554 0.051 0.000 2.940 105 T HA 0.460 4.776 4.350 -0.056 0.000 0.288 105 T C 0.970 175.681 174.700 0.019 0.000 1.045 105 T CA -0.710 61.434 62.100 0.072 0.000 1.018 105 T CB 1.812 70.767 68.868 0.146 0.000 1.151 105 T HN 0.418 nan 8.240 nan 0.000 0.529 106 R N -0.275 120.226 120.500 0.002 0.000 2.112 106 R HA -0.180 4.126 4.340 -0.056 0.000 0.242 106 R C 1.629 177.763 176.300 -0.276 0.000 1.137 106 R CA 2.260 58.263 56.100 -0.163 0.000 0.944 106 R CB -0.628 29.532 30.300 -0.233 0.000 0.857 106 R HN 0.853 nan 8.270 nan 0.000 0.435 107 H N -0.840 118.232 119.070 0.004 0.000 2.539 107 H HA 0.158 4.680 4.556 -0.056 0.000 0.269 107 H C 0.125 175.436 175.328 -0.028 0.000 0.980 107 H CA 0.416 56.456 56.048 -0.015 0.000 1.152 107 H CB 0.383 30.132 29.762 -0.023 0.000 1.407 107 H HN 0.170 nan 8.280 nan 0.000 0.564 108 S N 0.345 116.076 115.700 0.051 0.000 2.516 108 S HA 0.047 4.484 4.470 -0.056 0.000 0.282 108 S C 1.485 176.092 174.600 0.011 0.000 1.286 108 S CA -0.501 57.710 58.200 0.018 0.000 1.066 108 S CB 1.123 64.327 63.200 0.006 0.000 0.884 108 S HN 0.045 nan 8.310 nan 0.000 0.491 109 V N 3.673 123.592 119.914 0.009 0.000 2.216 109 V HA -0.004 4.082 4.120 -0.056 0.000 0.243 109 V C -1.103 174.992 176.094 0.001 0.000 1.044 109 V CA 1.236 63.539 62.300 0.005 0.000 0.995 109 V CB -1.928 29.898 31.823 0.004 0.000 0.633 109 V HN 0.830 nan 8.190 nan 0.000 0.446 110 P HA 0.095 nan 4.420 nan 0.000 0.271 110 P C -0.264 177.037 177.300 0.003 0.000 1.218 110 P CA 0.235 63.336 63.100 0.001 0.000 0.780 110 P CB 0.724 32.425 31.700 0.002 0.000 0.901 111 K N 0.538 120.940 120.400 0.002 0.000 2.402 111 K HA 0.145 4.432 4.320 -0.056 0.000 0.204 111 K C 0.846 177.449 176.600 0.006 0.000 1.056 111 K CA 0.328 56.616 56.287 0.003 0.000 1.069 111 K CB 1.211 33.710 32.500 -0.002 0.000 0.888 111 K HN 0.710 nan 8.250 nan 0.000 0.546 115 E N -0.256 119.946 120.200 0.003 0.000 2.130 115 E HA -0.083 4.234 4.350 -0.056 0.000 0.196 115 E C 2.389 178.990 176.600 0.002 0.000 0.998 115 E CA 2.965 59.366 56.400 0.003 0.000 0.806 115 E CB -0.569 29.133 29.700 0.002 0.000 0.738 115 E HN 0.660 nan 8.360 nan 0.000 0.459 116 G N 0.190 108.991 108.800 0.002 0.000 2.418 116 G HA2 -0.329 3.597 3.960 -0.056 0.000 0.217 116 G HA3 -0.329 3.597 3.960 -0.056 0.000 0.217 116 G C 1.687 176.587 174.900 0.001 0.000 1.158 116 G CA 1.079 46.180 45.100 0.001 0.000 0.771 116 G HN 0.269 nan 8.290 nan 0.000 0.545 117 K N -0.251 120.150 120.400 0.002 0.000 2.062 117 K HA 0.081 4.368 4.320 -0.056 0.000 0.205 117 K C 2.295 178.896 176.600 0.002 0.000 1.051 117 K CA 0.678 56.966 56.287 0.002 0.000 0.941 117 K CB -0.475 32.026 32.500 0.002 0.000 0.719 117 K HN 0.201 nan 8.250 nan 0.000 0.440 118 L N 1.168 122.393 121.223 0.002 0.000 2.083 118 L HA -0.075 4.231 4.340 -0.056 0.000 0.209 118 L C 2.038 178.908 176.870 0.000 0.000 1.083 118 L CA 1.640 56.481 54.840 0.002 0.000 0.752 118 L CB -0.399 41.661 42.059 0.003 0.000 0.899 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 R N -1.043 119.457 120.500 0.001 0.000 2.073 119 R HA -0.194 4.112 4.340 -0.056 0.000 0.234 119 R C 2.412 178.712 176.300 -0.000 0.000 1.134 119 R CA 1.464 57.564 56.100 0.000 0.000 0.952 119 R CB -0.329 29.972 30.300 0.001 0.000 0.850 119 R HN 0.199 nan 8.270 nan 0.000 0.433 120 R N 1.301 121.801 120.500 0.000 0.000 2.081 120 R HA -0.073 4.233 4.340 -0.056 0.000 0.235 120 R C 2.008 178.308 176.300 -0.001 0.000 1.131 120 R CA 1.522 57.622 56.100 -0.000 0.000 0.960 120 R CB -0.805 29.495 30.300 0.000 0.000 0.856 120 R HN 0.235 nan 8.270 nan 0.000 0.436 121 L N -0.227 120.996 121.223 -0.001 0.000 2.083 121 L HA -0.096 4.211 4.340 -0.056 0.000 0.209 121 L C 2.595 179.463 176.870 -0.003 0.000 1.083 121 L CA 1.624 56.463 54.840 -0.002 0.000 0.752 121 L CB -0.404 41.654 42.059 -0.002 0.000 0.899 121 L HN 0.180 nan 8.230 nan 0.000 0.433 122 R N -0.057 120.441 120.500 -0.003 0.000 2.092 122 R HA -0.084 4.222 4.340 -0.056 0.000 0.231 122 R C 2.453 178.751 176.300 -0.003 0.000 1.119 122 R CA 1.176 57.274 56.100 -0.003 0.000 0.970 122 R CB -0.378 29.920 30.300 -0.003 0.000 0.864 122 R HN 0.342 nan 8.270 nan 0.000 0.440 123 A N 0.530 123.349 122.820 -0.002 0.000 1.930 123 A HA -0.088 4.198 4.320 -0.056 0.000 0.217 123 A C 2.283 179.866 177.584 -0.001 0.000 1.175 123 A CA 1.141 53.177 52.037 -0.001 0.000 0.627 123 A CB -0.367 18.633 19.000 -0.000 0.000 0.815 123 A HN 0.105 nan 8.150 nan 0.000 0.443 124 V N -0.132 119.781 119.914 -0.001 0.000 2.358 124 V HA -0.232 3.854 4.120 -0.056 0.000 0.246 124 V C 3.060 179.153 176.094 -0.002 0.000 1.047 124 V CA 1.837 64.137 62.300 -0.001 0.000 1.035 124 V CB -1.197 30.625 31.823 -0.001 0.000 0.658 124 V HN 0.611 nan 8.190 nan 0.000 0.452 125 A N -0.354 122.464 122.820 -0.003 0.000 1.883 125 A HA -0.235 4.052 4.320 -0.056 0.000 0.217 125 A C 2.288 179.870 177.584 -0.003 0.000 1.186 125 A CA 2.216 54.251 52.037 -0.005 0.000 0.624 125 A CB -0.656 18.340 19.000 -0.007 0.000 0.822 125 A HN 0.482 nan 8.150 nan 0.000 0.444 126 L N -0.717 120.505 121.223 -0.003 0.000 2.012 126 L HA -0.240 4.066 4.340 -0.056 0.000 0.210 126 L C 2.679 179.548 176.870 -0.001 0.000 1.073 126 L CA 2.376 57.215 54.840 -0.002 0.000 0.748 126 L CB -0.334 41.724 42.059 -0.002 0.000 0.891 126 L HN 0.679 nan 8.230 nan 0.000 0.431 127 E N -0.387 119.813 120.200 -0.000 0.000 2.051 127 E HA -0.255 4.061 4.350 -0.056 0.000 0.192 127 E C 2.077 178.678 176.600 0.002 0.000 0.991 127 E CA 1.173 57.574 56.400 0.001 0.000 0.799 127 E CB -0.111 29.590 29.700 0.001 0.000 0.748 127 E HN 0.592 nan 8.360 nan 0.000 0.449 128 A N 1.137 123.958 122.820 0.001 0.000 1.940 128 A HA -0.136 4.150 4.320 -0.056 0.000 0.219 128 A C 2.351 179.936 177.584 0.001 0.000 1.176 128 A CA 1.856 53.894 52.037 0.002 0.000 0.631 128 A CB -0.700 18.300 19.000 0.001 0.000 0.814 128 A HN 0.424 nan 8.150 nan 0.000 0.446 129 A N -0.509 122.311 122.820 0.000 0.000 1.930 129 A HA -0.118 4.169 4.320 -0.056 0.000 0.217 129 A C 2.096 179.681 177.584 0.002 0.000 1.175 129 A CA 1.998 54.035 52.037 -0.000 0.000 0.627 129 A CB -0.370 18.629 19.000 -0.002 0.000 0.815 129 A HN 0.517 nan 8.150 nan 0.000 0.443 130 K N -0.375 120.026 120.400 0.002 0.000 2.025 130 K HA -0.131 4.156 4.320 -0.056 0.000 0.207 130 K C 2.194 178.798 176.600 0.006 0.000 1.049 130 K CA 1.679 57.969 56.287 0.004 0.000 0.933 130 K CB -0.181 32.320 32.500 0.003 0.000 0.714 130 K HN 0.592 nan 8.250 nan 0.000 0.438 131 Q N -0.409 119.395 119.800 0.006 0.000 2.369 131 Q HA -0.067 4.240 4.340 -0.056 0.000 0.206 131 Q C 1.571 177.577 176.000 0.010 0.000 0.963 131 Q CA 1.337 57.145 55.803 0.008 0.000 0.894 131 Q CB 0.241 28.983 28.738 0.007 0.000 0.965 131 Q HN 0.342 nan 8.270 nan 0.000 0.475 132 S N -1.663 114.042 115.700 0.008 0.000 2.556 132 S HA 0.256 4.692 4.470 -0.056 0.000 0.216 132 S C 1.392 175.999 174.600 0.011 0.000 0.970 132 S CA 0.300 58.505 58.200 0.010 0.000 0.912 132 S CB 0.704 63.907 63.200 0.006 0.000 0.790 132 S HN 0.466 nan 8.310 nan 0.000 0.504 133 G N 1.443 110.249 108.800 0.011 0.000 2.176 133 G HA2 -0.266 3.661 3.960 -0.056 0.000 0.253 133 G HA3 -0.266 3.661 3.960 -0.056 0.000 0.253 133 G C 0.176 175.080 174.900 0.006 0.000 0.979 133 G CA -0.015 45.092 45.100 0.011 0.000 0.641 133 G HN 0.614 nan 8.290 nan 0.000 0.530 134 R N -0.572 119.930 120.500 0.003 0.000 2.615 134 R HA 0.555 4.861 4.340 -0.056 0.000 0.270 134 R C 1.195 177.495 176.300 -0.001 0.000 1.081 134 R CA -0.010 56.089 56.100 -0.001 0.000 1.154 134 R CB 1.226 31.524 30.300 -0.003 0.000 1.063 134 R HN 0.066 nan 8.270 nan 0.000 0.519 135 V N 1.285 121.197 119.914 -0.003 0.000 3.048 135 V HA 0.008 4.095 4.120 -0.056 0.000 0.241 135 V C 0.404 176.495 176.094 -0.004 0.000 1.129 135 V CA 0.445 62.743 62.300 -0.003 0.000 1.128 135 V CB 0.816 32.636 31.823 -0.004 0.000 0.849 135 V HN 0.421 nan 8.190 nan 0.000 0.475 136 V N 1.870 121.781 119.914 -0.006 0.000 2.585 136 V HA 0.113 4.199 4.120 -0.056 0.000 0.296 136 V C -0.032 176.057 176.094 -0.007 0.000 1.035 136 V CA 0.268 62.564 62.300 -0.007 0.000 1.084 136 V CB 1.172 32.989 31.823 -0.009 0.000 0.953 136 V HN 0.137 nan 8.190 nan 0.000 0.483 137 V N 7.580 127.489 119.914 -0.008 0.000 2.370 137 V HA 0.334 4.420 4.120 -0.056 0.000 0.283 137 V C -2.157 173.930 176.094 -0.011 0.000 1.023 137 V CA -1.905 60.391 62.300 -0.008 0.000 0.857 137 V CB 1.587 33.406 31.823 -0.006 0.000 0.985 137 V HN 0.797 nan 8.190 nan 0.000 0.443 138 P HA 0.121 nan 4.420 nan 0.000 0.264 138 P C -0.251 177.037 177.300 -0.019 0.000 1.193 138 P CA 0.016 63.105 63.100 -0.019 0.000 0.763 138 P CB 0.393 32.081 31.700 -0.019 0.000 0.810 139 E N 1.247 121.433 120.200 -0.023 0.000 2.289 139 E HA 0.236 4.553 4.350 -0.056 0.000 0.278 139 E C -0.588 175.996 176.600 -0.026 0.000 1.032 139 E CA -0.572 55.816 56.400 -0.021 0.000 0.854 139 E CB 0.817 30.505 29.700 -0.020 0.000 1.046 139 E HN 0.150 nan 8.360 nan 0.000 0.409 140 V N 5.131 125.034 119.914 -0.019 0.000 2.326 140 V HA 0.152 4.239 4.120 -0.056 0.000 0.281 140 V C -0.352 175.735 176.094 -0.012 0.000 1.015 140 V CA -0.755 61.534 62.300 -0.019 0.000 0.823 140 V CB 0.511 32.327 31.823 -0.013 0.000 1.009 140 V HN 0.465 nan 8.190 nan 0.000 0.436 141 L N 7.124 128.338 121.223 -0.014 0.000 2.421 141 L HA 0.598 4.905 4.340 -0.056 0.000 0.263 141 L C -2.088 174.786 176.870 0.006 0.000 1.122 141 L CA -2.133 52.705 54.840 -0.003 0.000 0.804 141 L CB 0.275 42.333 42.059 -0.001 0.000 1.150 141 L HN 0.352 nan 8.230 nan 0.000 0.457 142 P HA 0.152 nan 4.420 nan 0.000 0.272 142 P C -2.479 174.836 177.300 0.024 0.000 1.223 142 P CA -0.881 62.228 63.100 0.015 0.000 0.784 142 P CB -0.202 31.506 31.700 0.015 0.000 0.923 143 P HA 0.111 nan 4.420 nan 0.000 0.270 143 P C -0.542 176.784 177.300 0.042 0.000 1.223 143 P CA 0.462 63.584 63.100 0.037 0.000 0.785 143 P CB 0.464 32.182 31.700 0.031 0.000 0.923 144 I N -3.107 117.498 120.570 0.058 0.000 2.994 144 I HA 0.638 4.775 4.170 -0.056 0.000 0.306 144 I C -3.112 173.036 176.117 0.052 0.000 1.195 144 I CA -3.584 57.749 61.300 0.055 0.000 1.001 144 I CB 2.178 40.221 38.000 0.072 0.000 1.244 144 I HN 0.006 nan 8.210 nan 0.000 0.437 145 P HA 0.177 nan 4.420 nan 0.000 0.274 145 P C 0.506 177.816 177.300 0.016 0.000 1.231 145 P CA -0.452 62.662 63.100 0.022 0.000 0.790 145 P CB 0.857 32.562 31.700 0.008 0.000 0.951 146 L N 3.845 125.071 121.223 0.006 0.000 2.013 146 L HA -0.254 4.052 4.340 -0.056 0.000 0.212 146 L C 2.204 179.029 176.870 -0.076 0.000 1.073 146 L CA 2.122 56.941 54.840 -0.035 0.000 0.753 146 L CB -1.141 40.894 42.059 -0.039 0.000 0.890 146 L HN 0.396 nan 8.230 nan 0.000 0.432 147 K N -0.583 119.784 120.400 -0.055 0.000 2.218 147 K HA -0.161 4.125 4.320 -0.056 0.000 0.205 147 K C 1.640 178.212 176.600 -0.046 0.000 1.046 147 K CA 1.592 57.845 56.287 -0.057 0.000 0.933 147 K CB -0.691 31.787 32.500 -0.037 0.000 0.728 147 K HN 0.355 nan 8.250 nan 0.000 0.454 148 A N 1.519 124.325 122.820 -0.024 0.000 2.235 148 A HA 0.140 4.427 4.320 -0.056 0.000 0.208 148 A C 0.615 178.197 177.584 -0.004 0.000 1.172 148 A CA -0.054 51.982 52.037 -0.002 0.000 0.786 148 A CB -0.075 18.940 19.000 0.024 0.000 0.804 148 A HN 0.129 nan 8.150 nan 0.000 0.479 149 V N 3.600 123.473 119.914 -0.067 0.000 2.485 149 V HA 0.091 4.177 4.120 -0.056 0.000 0.287 149 V C -1.565 174.481 176.094 -0.081 0.000 1.022 149 V CA -1.040 61.166 62.300 -0.157 0.000 1.067 149 V CB 0.516 32.107 31.823 -0.387 0.000 0.967 149 V HN 0.408 nan 8.190 nan 0.000 0.479 150 P HA 0.126 nan 4.420 nan 0.000 0.274 150 P C -0.654 176.665 177.300 0.032 0.000 1.256 150 P CA -0.642 62.472 63.100 0.023 0.000 0.795 150 P CB 0.659 32.396 31.700 0.061 0.000 1.038 151 Q N -0.103 119.711 119.800 0.023 0.000 2.337 151 Q HA 0.238 4.544 4.340 -0.056 0.000 0.270 151 Q C 0.104 176.106 176.000 0.004 0.000 1.002 151 Q CA 0.076 55.889 55.803 0.017 0.000 0.888 151 Q CB 0.523 29.264 28.738 0.005 0.000 1.222 151 Q HN 0.341 nan 8.270 nan 0.000 0.400 152 V N -1.695 118.196 119.914 -0.038 0.000 2.864 152 V HA 0.758 4.845 4.120 -0.056 0.000 0.314 152 V C 0.593 176.620 176.094 -0.112 0.000 1.073 152 V CA -0.213 62.027 62.300 -0.099 0.000 0.956 152 V CB 1.572 33.237 31.823 -0.263 0.000 1.023 152 V HN 0.763 nan 8.190 nan 0.000 0.435 153 A N 1.644 124.409 122.820 -0.092 0.000 1.897 153 A HA 0.116 4.403 4.320 -0.056 0.000 0.215 153 A C 1.149 178.669 177.584 -0.107 0.000 1.181 153 A CA 1.413 53.404 52.037 -0.077 0.000 0.620 153 A CB -0.233 18.736 19.000 -0.051 0.000 0.821 153 A HN 0.994 nan 8.150 nan 0.000 0.443 154 Q N -1.086 118.622 119.800 -0.154 0.000 2.309 154 Q HA 0.487 4.793 4.340 -0.056 0.000 0.254 154 Q C -1.060 174.754 176.000 -0.311 0.000 0.938 154 Q CA -0.272 55.426 55.803 -0.175 0.000 0.789 154 Q CB 1.593 30.268 28.738 -0.105 0.000 1.313 154 Q HN 0.392 nan 8.270 nan 0.000 0.438 155 G N 3.516 112.043 108.800 -0.454 0.000 2.566 155 G HA2 0.676 4.602 3.960 -0.056 0.000 0.311 155 G HA3 0.676 4.602 3.960 -0.056 0.000 0.311 155 G C -1.290 173.414 174.900 -0.327 0.000 1.322 155 G CA -0.421 44.162 45.100 -0.861 0.000 0.969 155 G HN 0.516 nan 8.290 nan 0.000 0.490 156 L N 2.154 123.344 121.223 -0.056 0.000 2.349 156 L HA 0.587 4.893 4.340 -0.056 0.000 0.278 156 L C -0.574 176.511 176.870 0.358 0.000 0.996 156 L CA -1.185 53.743 54.840 0.147 0.000 0.825 156 L CB 2.162 44.275 42.059 0.090 0.000 1.243 156 L HN 0.352 nan 8.230 nan 0.000 0.412 157 V N 3.372 123.482 119.914 0.326 0.000 2.409 157 V HA 0.692 4.778 4.120 -0.056 0.000 0.291 157 V C 0.234 176.462 176.094 0.223 0.000 1.020 157 V CA -0.412 62.044 62.300 0.261 0.000 0.848 157 V CB 1.740 33.592 31.823 0.047 0.000 0.990 157 V HN 0.831 nan 8.190 nan 0.000 0.430 158 A N 6.412 129.380 122.820 0.246 0.000 2.444 158 A HA 0.407 4.694 4.320 -0.056 0.000 0.273 158 A C -0.098 177.665 177.584 0.297 0.000 1.136 158 A CA 0.059 52.226 52.037 0.217 0.000 0.799 158 A CB -0.385 18.717 19.000 0.170 0.000 1.081 158 A HN 1.105 nan 8.150 nan 0.000 0.509 159 H N 2.518 121.660 119.070 0.119 0.000 2.600 159 H HA 0.341 4.864 4.556 -0.056 0.000 0.357 159 H C 0.389 175.758 175.328 0.068 0.000 1.106 159 H CA -0.985 55.132 56.048 0.115 0.000 1.193 159 H CB 1.827 31.645 29.762 0.092 0.000 1.594 159 H HN 0.292 nan 8.280 nan 0.000 0.526 160 V N 3.453 123.303 119.914 -0.107 0.000 2.287 160 V HA -0.156 3.931 4.120 -0.056 0.000 0.248 160 V C 1.897 177.709 176.094 -0.470 0.000 1.053 160 V CA 2.065 64.235 62.300 -0.216 0.000 1.027 160 V CB -0.507 31.257 31.823 -0.098 0.000 0.646 160 V HN 0.919 nan 8.190 nan 0.000 0.447 161 G N -0.114 108.009 108.800 -1.128 0.000 3.458 161 G HA2 0.542 4.468 3.960 -0.056 0.000 0.256 161 G HA3 0.542 4.468 3.960 -0.056 0.000 0.256 161 G C -0.139 174.446 174.900 -0.524 0.000 0.938 161 G CA 0.697 45.355 45.100 -0.737 0.000 1.890 161 G HN 0.646 nan 8.290 nan 0.000 0.639 162 A N 0.313 122.959 122.820 -0.290 0.000 2.515 162 A HA 0.822 5.108 4.320 -0.056 0.000 0.296 162 A C 0.774 178.338 177.584 -0.033 0.000 1.094 162 A CA 0.092 52.093 52.037 -0.058 0.000 0.718 162 A CB 1.413 20.434 19.000 0.035 0.000 1.307 162 A HN 0.510 nan 8.150 nan 0.000 0.408 163 T N -1.995 112.561 114.554 0.003 0.000 2.964 163 T HA 0.501 4.818 4.350 -0.056 0.000 0.250 163 T C 0.892 175.599 174.700 0.012 0.000 0.982 163 T CA 0.827 62.928 62.100 0.002 0.000 0.959 163 T CB -0.317 68.553 68.868 0.002 0.000 1.141 163 T HN 1.609 nan 8.240 nan 0.000 0.494 164 A N 2.333 125.167 122.820 0.023 0.000 2.440 164 A HA 0.567 4.853 4.320 -0.056 0.000 0.251 164 A C 0.387 177.985 177.584 0.024 0.000 1.089 164 A CA -0.537 51.514 52.037 0.023 0.000 0.779 164 A CB 0.097 19.115 19.000 0.029 0.000 1.022 164 A HN 0.505 nan 8.150 nan 0.000 0.492 165 R N 1.738 122.249 120.500 0.018 0.000 2.560 165 R HA 0.283 4.590 4.340 -0.056 0.000 0.270 165 R C 0.949 177.262 176.300 0.021 0.000 1.074 165 R CA -0.677 55.433 56.100 0.018 0.000 1.140 165 R CB 0.753 31.060 30.300 0.012 0.000 1.073 165 R HN 0.506 nan 8.270 nan 0.000 0.527 166 V N 2.296 122.224 119.914 0.023 0.000 2.307 166 V HA -0.240 3.846 4.120 -0.056 0.000 0.245 166 V C 2.162 178.265 176.094 0.014 0.000 1.045 166 V CA 2.033 64.347 62.300 0.023 0.000 1.024 166 V CB -0.660 31.178 31.823 0.025 0.000 0.651 166 V HN 0.765 nan 8.190 nan 0.000 0.449 167 R N 0.821 121.328 120.500 0.010 0.000 2.357 167 R HA -0.071 4.236 4.340 -0.056 0.000 0.202 167 R C 1.282 177.585 176.300 0.005 0.000 1.047 167 R CA 1.307 57.411 56.100 0.006 0.000 1.034 167 R CB -0.380 29.922 30.300 0.004 0.000 0.875 167 R HN 0.575 nan 8.270 nan 0.000 0.473 168 E N 0.150 120.354 120.200 0.007 0.000 2.489 168 E HA 0.056 4.372 4.350 -0.056 0.000 0.204 168 E C 0.929 177.531 176.600 0.004 0.000 1.006 168 E CA 0.092 56.495 56.400 0.005 0.000 0.936 168 E CB 0.970 30.674 29.700 0.007 0.000 1.002 168 E HN 0.182 nan 8.360 nan 0.000 0.488 169 V N 0.531 120.448 119.914 0.005 0.000 3.250 169 V HA 0.055 4.142 4.120 -0.056 0.000 0.240 169 V C 0.591 176.682 176.094 -0.004 0.000 1.275 169 V CA -0.232 62.069 62.300 0.002 0.000 1.206 169 V CB 0.369 32.196 31.823 0.006 0.000 0.976 169 V HN 0.162 nan 8.190 nan 0.000 0.467 170 L N 2.544 123.766 121.223 -0.002 0.000 2.640 170 L HA 0.058 4.365 4.340 -0.056 0.000 0.280 170 L C -0.182 176.682 176.870 -0.011 0.000 1.229 170 L CA 1.019 55.855 54.840 -0.007 0.000 0.919 170 L CB -0.048 42.010 42.059 -0.002 0.000 1.168 170 L HN 0.226 nan 8.230 nan 0.000 0.496 171 D N 7.266 127.656 120.400 -0.016 0.000 2.461 171 D HA 0.306 4.912 4.640 -0.056 0.000 0.240 171 D C -1.797 174.492 176.300 -0.017 0.000 1.094 171 D CA -2.025 51.965 54.000 -0.017 0.000 0.868 171 D CB 1.586 42.373 40.800 -0.021 0.000 1.062 171 D HN 0.389 nan 8.370 nan 0.000 0.530 172 P HA -0.119 nan 4.420 nan 0.000 0.223 172 P C 0.654 177.945 177.300 -0.016 0.000 1.144 172 P CA 0.891 63.983 63.100 -0.014 0.000 0.783 172 P CB 0.635 32.327 31.700 -0.013 0.000 0.771 173 E N -0.165 120.025 120.200 -0.016 0.000 2.318 173 E HA 0.023 4.339 4.350 -0.056 0.000 0.193 173 E C 0.567 177.157 176.600 -0.017 0.000 0.998 173 E CA 0.390 56.781 56.400 -0.015 0.000 0.859 173 E CB 0.099 29.791 29.700 -0.013 0.000 0.812 173 E HN 0.437 nan 8.360 nan 0.000 0.492 174 K N 1.852 122.239 120.400 -0.021 0.000 2.087 174 K HA 0.261 4.547 4.320 -0.056 0.000 0.255 174 K C -2.379 174.205 176.600 -0.026 0.000 0.988 174 K CA -1.977 54.295 56.287 -0.025 0.000 0.915 174 K CB 0.563 33.044 32.500 -0.031 0.000 1.043 174 K HN -0.110 nan 8.250 nan 0.000 0.457 175 P HA 0.084 nan 4.420 nan 0.000 0.272 175 P C -0.770 176.510 177.300 -0.033 0.000 1.240 175 P CA -0.157 62.929 63.100 -0.023 0.000 0.791 175 P CB 0.736 32.425 31.700 -0.018 0.000 0.978 176 L N 0.459 121.668 121.223 -0.024 0.000 2.346 176 L HA 0.672 4.978 4.340 -0.056 0.000 0.274 176 L C -0.337 176.529 176.870 -0.008 0.000 1.007 176 L CA -0.824 53.999 54.840 -0.029 0.000 0.818 176 L CB 1.836 43.888 42.059 -0.012 0.000 1.284 176 L HN 0.425 nan 8.230 nan 0.000 0.424 177 A N 5.316 128.114 122.820 -0.037 0.000 2.343 177 A HA 0.812 5.098 4.320 -0.056 0.000 0.308 177 A C -1.264 176.406 177.584 0.144 0.000 1.092 177 A CA -0.419 51.664 52.037 0.077 0.000 0.751 177 A CB 1.006 19.936 19.000 -0.116 0.000 1.203 177 A HN 0.612 nan 8.150 nan 0.000 0.452 178 L N 1.433 122.885 121.223 0.382 0.000 2.341 178 L HA 0.898 5.205 4.340 -0.056 0.000 0.267 178 L C 0.139 177.349 176.870 0.567 0.000 1.009 178 L CA -0.705 54.373 54.840 0.396 0.000 0.819 178 L CB 2.370 44.557 42.059 0.213 0.000 1.323 178 L HN 0.808 nan 8.230 nan 0.000 0.425 179 A N 2.047 125.144 122.820 0.462 0.000 2.427 179 A HA 0.832 5.119 4.320 -0.056 0.000 0.298 179 A C -1.354 176.465 177.584 0.392 0.000 1.036 179 A CA -0.471 51.790 52.037 0.373 0.000 0.701 179 A CB 1.805 20.826 19.000 0.035 0.000 1.250 179 A HN 0.350 nan 8.150 nan 0.000 0.412 180 V N 1.625 121.759 119.914 0.367 0.000 2.735 180 V HA 0.759 4.845 4.120 -0.056 0.000 0.310 180 V C 0.894 176.890 176.094 -0.163 0.000 1.061 180 V CA -0.086 62.327 62.300 0.188 0.000 0.913 180 V CB 2.052 33.925 31.823 0.083 0.000 1.005 180 V HN 1.252 nan 8.190 nan 0.000 0.428 181 G N 3.744 112.117 108.800 -0.711 0.000 2.547 181 G HA2 0.659 4.585 3.960 -0.056 0.000 0.291 181 G HA3 0.659 4.585 3.960 -0.056 0.000 0.291 181 G C -2.519 172.065 174.900 -0.527 0.000 1.211 181 G CA -1.154 43.135 45.100 -1.352 0.000 0.950 181 G HN 0.551 nan 8.290 nan 0.000 0.504 182 P HA 0.222 nan 4.420 nan 0.000 0.289 182 P C 0.183 177.394 177.300 -0.148 0.000 1.299 182 P CA -0.221 62.769 63.100 -0.183 0.000 0.766 182 P CB 1.294 32.928 31.700 -0.110 0.000 1.226 183 E N 0.043 120.193 120.200 -0.084 0.000 2.097 183 E HA -0.159 4.157 4.350 -0.056 0.000 0.196 183 E C 2.182 178.735 176.600 -0.079 0.000 1.000 183 E CA 2.364 58.724 56.400 -0.066 0.000 0.804 183 E CB -1.349 28.328 29.700 -0.038 0.000 0.740 183 E HN 0.706 nan 8.360 nan 0.000 0.454 184 G N -0.549 108.208 108.800 -0.072 0.000 2.448 184 G HA2 0.203 4.130 3.960 -0.056 0.000 0.218 184 G HA3 0.203 4.130 3.960 -0.056 0.000 0.218 184 G C 0.727 175.499 174.900 -0.213 0.000 1.135 184 G CA 0.420 45.450 45.100 -0.116 0.000 0.784 184 G HN 0.599 nan 8.290 nan 0.000 0.543 185 G N -1.514 107.164 108.800 -0.204 0.000 2.707 185 G HA2 -0.076 3.850 3.960 -0.056 0.000 0.686 185 G HA3 -0.076 3.850 3.960 -0.056 0.000 0.686 185 G C -0.351 174.426 174.900 -0.204 0.000 1.315 185 G CA -0.746 44.215 45.100 -0.231 0.000 0.832 185 G HN 0.308 nan 8.290 nan 0.000 0.573 186 F N 1.200 121.137 119.950 -0.021 0.000 2.471 186 F HA 0.501 4.994 4.527 -0.056 0.000 0.353 186 F C 1.434 177.217 175.800 -0.029 0.000 1.113 186 F CA 0.390 58.379 58.000 -0.018 0.000 1.262 186 F CB 0.999 39.947 39.000 -0.087 0.000 1.146 186 F HN 0.839 nan 8.300 nan 0.000 0.578 187 A N 2.364 125.354 122.820 0.284 0.000 2.280 187 A HA 0.118 4.404 4.320 -0.056 0.000 0.268 187 A C 1.542 179.172 177.584 0.077 0.000 1.111 187 A CA -0.389 51.770 52.037 0.204 0.000 0.814 187 A CB 0.320 19.497 19.000 0.296 0.000 1.093 187 A HN 0.848 nan 8.150 nan 0.000 0.498 188 E N 0.075 120.308 120.200 0.055 0.000 2.077 188 E HA -0.214 4.103 4.350 -0.056 0.000 0.193 188 E C 1.517 178.097 176.600 -0.033 0.000 0.989 188 E CA 1.704 58.107 56.400 0.004 0.000 0.800 188 E CB -0.138 29.578 29.700 0.027 0.000 0.746 188 E HN 0.747 nan 8.360 nan 0.000 0.452 189 E N 0.849 121.042 120.200 -0.011 0.000 2.150 189 E HA -0.191 4.125 4.350 -0.056 0.000 0.193 189 E C 1.849 178.402 176.600 -0.079 0.000 0.985 189 E CA 0.991 57.369 56.400 -0.036 0.000 0.814 189 E CB -0.479 29.211 29.700 -0.018 0.000 0.752 189 E HN 0.461 nan 8.360 nan 0.000 0.466 190 E N 1.028 121.183 120.200 -0.076 0.000 2.047 190 E HA -0.085 4.231 4.350 -0.056 0.000 0.191 190 E C 2.378 178.777 176.600 -0.335 0.000 0.987 190 E CA 1.186 57.488 56.400 -0.164 0.000 0.799 190 E CB -0.054 29.617 29.700 -0.049 0.000 0.752 190 E HN 0.036 nan 8.360 nan 0.000 0.449 191 V N 1.638 121.351 119.914 -0.334 0.000 2.332 191 V HA -0.310 3.776 4.120 -0.056 0.000 0.248 191 V C 2.353 178.268 176.094 -0.298 0.000 1.055 191 V CA 1.937 63.976 62.300 -0.435 0.000 1.038 191 V CB -0.771 30.739 31.823 -0.522 0.000 0.651 191 V HN 0.335 nan 8.190 nan 0.000 0.450 192 A N -0.326 122.375 122.820 -0.199 0.000 1.877 192 A HA -0.223 4.063 4.320 -0.056 0.000 0.216 192 A C 2.268 179.772 177.584 -0.133 0.000 1.186 192 A CA 2.220 54.181 52.037 -0.127 0.000 0.620 192 A CB -0.584 18.366 19.000 -0.084 0.000 0.822 192 A HN 0.531 nan 8.150 nan 0.000 0.443 193 L N -0.595 120.531 121.223 -0.162 0.000 2.017 193 L HA -0.146 4.161 4.340 -0.056 0.000 0.208 193 L C 2.397 179.143 176.870 -0.206 0.000 1.073 193 L CA 1.550 56.295 54.840 -0.159 0.000 0.745 193 L CB -0.252 41.709 42.059 -0.163 0.000 0.894 193 L HN 0.417 nan 8.230 nan 0.000 0.432 194 L N -0.273 120.746 121.223 -0.341 0.000 2.083 194 L HA -0.238 4.069 4.340 -0.056 0.000 0.209 194 L C 2.526 179.293 176.870 -0.171 0.000 1.083 194 L CA 1.462 56.015 54.840 -0.479 0.000 0.752 194 L CB -0.477 41.084 42.059 -0.830 0.000 0.899 194 L HN 0.376 nan 8.230 nan 0.000 0.433 195 E N -0.235 119.893 120.200 -0.121 0.000 2.150 195 E HA -0.189 4.128 4.350 -0.056 0.000 0.193 195 E C 2.169 178.777 176.600 0.014 0.000 0.985 195 E CA 0.917 57.313 56.400 -0.007 0.000 0.814 195 E CB 0.017 29.698 29.700 -0.033 0.000 0.752 195 E HN 0.492 nan 8.360 nan 0.000 0.466 196 A N 0.723 123.529 122.820 -0.023 0.000 2.067 196 A HA -0.061 4.225 4.320 -0.056 0.000 0.217 196 A C 1.833 179.424 177.584 0.012 0.000 1.156 196 A CA 0.559 52.589 52.037 -0.013 0.000 0.683 196 A CB -0.027 18.953 19.000 -0.034 0.000 0.808 196 A HN 0.015 nan 8.150 nan 0.000 0.455 197 R N -1.120 119.406 120.500 0.043 0.000 2.275 197 R HA 0.087 4.394 4.340 -0.056 0.000 0.199 197 R C 1.201 177.583 176.300 0.137 0.000 0.989 197 R CA 0.867 57.025 56.100 0.096 0.000 1.016 197 R CB -0.282 30.087 30.300 0.114 0.000 0.918 197 R HN 0.802 nan 8.270 nan 0.000 0.473 198 G N 0.050 108.934 108.800 0.139 0.000 2.164 198 G HA2 -0.190 3.736 3.960 -0.056 0.000 0.154 198 G HA3 -0.190 3.736 3.960 -0.056 0.000 0.154 198 G C -0.313 174.565 174.900 -0.037 0.000 1.014 198 G CA -0.693 44.416 45.100 0.016 0.000 0.683 198 G HN 0.117 nan 8.290 nan 0.000 0.500 199 F N 1.944 121.850 119.950 -0.074 0.000 2.394 199 F HA 0.608 5.101 4.527 -0.056 0.000 0.340 199 F C 0.910 176.684 175.800 -0.044 0.000 1.105 199 F CA -0.321 57.642 58.000 -0.061 0.000 1.124 199 F CB 1.751 40.692 39.000 -0.099 0.000 1.145 199 F HN -0.102 nan 8.300 nan 0.000 0.505 200 T N 5.374 120.001 114.554 0.122 0.000 2.733 200 T HA 0.310 4.627 4.350 -0.056 0.000 0.294 200 T C -2.494 172.272 174.700 0.111 0.000 0.956 200 T CA -1.470 60.679 62.100 0.083 0.000 0.987 200 T CB 0.989 69.882 68.868 0.042 0.000 0.920 200 T HN 0.168 nan 8.240 nan 0.000 0.470 201 P HA 0.203 nan 4.420 nan 0.000 0.266 201 P C -0.789 176.581 177.300 0.117 0.000 1.195 201 P CA -0.294 62.886 63.100 0.135 0.000 0.768 201 P CB 0.508 32.304 31.700 0.160 0.000 0.838 202 V N -0.471 119.519 119.914 0.127 0.000 2.971 202 V HA 0.687 4.773 4.120 -0.056 0.000 0.309 202 V C -0.413 175.726 176.094 0.075 0.000 1.130 202 V CA -0.922 61.431 62.300 0.088 0.000 0.964 202 V CB 1.932 33.803 31.823 0.081 0.000 1.029 202 V HN 0.462 nan 8.190 nan 0.000 0.427 203 S N 2.653 118.379 115.700 0.042 0.000 2.562 203 S HA 0.646 5.083 4.470 -0.056 0.000 0.275 203 S C 0.069 174.684 174.600 0.026 0.000 1.281 203 S CA -0.626 57.586 58.200 0.021 0.000 1.045 203 S CB 0.880 64.082 63.200 0.003 0.000 0.962 203 S HN 0.826 nan 8.310 nan 0.000 0.503 204 L N 4.152 125.387 121.223 0.021 0.000 3.110 204 L HA 0.438 4.745 4.340 -0.056 0.000 0.266 204 L C 0.931 177.807 176.870 0.009 0.000 1.257 204 L CA 0.056 54.908 54.840 0.021 0.000 1.038 204 L CB -0.396 41.680 42.059 0.028 0.000 1.395 204 L HN 1.079 nan 8.230 nan 0.000 0.566 205 G N 0.404 109.205 108.800 0.002 0.000 2.525 205 G HA2 -0.191 3.736 3.960 -0.056 0.000 0.685 205 G HA3 -0.191 3.736 3.960 -0.056 0.000 0.685 205 G C 0.090 174.984 174.900 -0.010 0.000 1.290 205 G CA -0.610 44.489 45.100 -0.003 0.000 0.915 205 G HN 0.254 nan 8.290 nan 0.000 0.548 206 R N -0.203 120.290 120.500 -0.011 0.000 2.275 206 R HA 0.114 4.421 4.340 -0.056 0.000 0.199 206 R C 1.133 177.424 176.300 -0.016 0.000 0.989 206 R CA 0.643 56.734 56.100 -0.015 0.000 1.016 206 R CB 0.113 30.405 30.300 -0.012 0.000 0.918 206 R HN 0.420 nan 8.270 nan 0.000 0.473 207 R N 0.838 121.331 120.500 -0.012 0.000 2.428 207 R HA 0.340 4.647 4.340 -0.056 0.000 0.294 207 R C -0.263 176.029 176.300 -0.013 0.000 1.000 207 R CA -0.598 55.495 56.100 -0.012 0.000 0.960 207 R CB 1.429 31.724 30.300 -0.009 0.000 1.076 207 R HN -0.054 nan 8.270 nan 0.000 0.475 208 I N 3.949 124.510 120.570 -0.016 0.000 2.556 208 I HA 0.032 4.168 4.170 -0.056 0.000 0.284 208 I C -0.075 176.034 176.117 -0.013 0.000 1.114 208 I CA 0.347 61.637 61.300 -0.017 0.000 1.418 208 I CB 0.315 38.303 38.000 -0.020 0.000 1.394 208 I HN 0.284 nan 8.210 nan 0.000 0.552 209 L N 6.494 127.710 121.223 -0.012 0.000 2.333 209 L HA 0.552 4.858 4.340 -0.056 0.000 0.269 209 L C 0.209 177.071 176.870 -0.014 0.000 1.010 209 L CA -1.032 53.803 54.840 -0.009 0.000 0.818 209 L CB 1.377 43.434 42.059 -0.002 0.000 1.306 209 L HN 0.504 nan 8.230 nan 0.000 0.430 210 R N 0.346 120.838 120.500 -0.013 0.000 2.643 210 R HA 0.183 4.489 4.340 -0.056 0.000 0.270 210 R C 1.086 177.375 176.300 -0.019 0.000 1.061 210 R CA 0.322 56.411 56.100 -0.018 0.000 1.107 210 R CB 0.763 31.055 30.300 -0.014 0.000 0.999 210 R HN 0.854 nan 8.270 nan 0.000 0.460 211 A N 2.972 125.774 122.820 -0.031 0.000 1.948 211 A HA -0.265 4.022 4.320 -0.056 0.000 0.220 211 A C 1.731 179.306 177.584 -0.015 0.000 1.177 211 A CA 1.876 53.892 52.037 -0.035 0.000 0.636 211 A CB -0.351 18.614 19.000 -0.058 0.000 0.815 211 A HN 0.848 nan 8.150 nan 0.000 0.449 212 E N -0.663 119.530 120.200 -0.012 0.000 2.051 212 E HA -0.109 4.207 4.350 -0.056 0.000 0.192 212 E C 2.082 178.683 176.600 0.003 0.000 0.991 212 E CA 1.847 58.245 56.400 -0.003 0.000 0.799 212 E CB -0.570 29.128 29.700 -0.004 0.000 0.748 212 E HN 0.594 nan 8.360 nan 0.000 0.449 213 T N 0.514 115.069 114.554 0.001 0.000 2.867 213 T HA -0.074 4.243 4.350 -0.056 0.000 0.268 213 T C 1.930 176.637 174.700 0.011 0.000 1.057 213 T CA 1.026 63.129 62.100 0.005 0.000 1.136 213 T CB -0.255 68.614 68.868 0.002 0.000 0.874 213 T HN 0.271 nan 8.240 nan 0.000 0.466 214 A N 1.647 124.474 122.820 0.012 0.000 1.873 214 A HA 0.217 4.503 4.320 -0.056 0.000 0.215 214 A C 2.679 180.284 177.584 0.036 0.000 1.186 214 A CA 1.678 53.730 52.037 0.024 0.000 0.616 214 A CB -1.170 17.843 19.000 0.022 0.000 0.823 214 A HN 0.491 nan 8.150 nan 0.000 0.442 215 A N -0.270 122.570 122.820 0.033 0.000 1.902 215 A HA -0.078 4.209 4.320 -0.056 0.000 0.217 215 A C 2.236 179.841 177.584 0.034 0.000 1.181 215 A CA 1.570 53.633 52.037 0.043 0.000 0.623 215 A CB -0.678 18.343 19.000 0.036 0.000 0.818 215 A HN 0.685 nan 8.150 nan 0.000 0.443 216 L N -0.658 120.579 121.223 0.023 0.000 1.994 216 L HA -0.141 4.165 4.340 -0.056 0.000 0.208 216 L C 2.793 179.675 176.870 0.020 0.000 1.071 216 L CA 1.785 56.636 54.840 0.018 0.000 0.745 216 L CB -0.474 41.593 42.059 0.012 0.000 0.892 216 L HN 0.375 nan 8.230 nan 0.000 0.431 217 A N -0.060 122.773 122.820 0.021 0.000 1.865 217 A HA -0.278 4.009 4.320 -0.056 0.000 0.217 217 A C 2.194 179.795 177.584 0.029 0.000 1.191 217 A CA 2.123 54.173 52.037 0.022 0.000 0.623 217 A CB -1.107 17.905 19.000 0.021 0.000 0.826 217 A HN 0.518 nan 8.150 nan 0.000 0.444 218 L N -0.435 120.812 121.223 0.041 0.000 2.012 218 L HA -0.115 4.192 4.340 -0.056 0.000 0.210 218 L C 2.313 179.210 176.870 0.044 0.000 1.073 218 L CA 1.766 56.637 54.840 0.052 0.000 0.748 218 L CB -0.622 41.484 42.059 0.077 0.000 0.891 218 L HN 0.409 nan 8.230 nan 0.000 0.431 219 L N -0.833 120.414 121.223 0.040 0.000 2.056 219 L HA -0.163 4.144 4.340 -0.056 0.000 0.207 219 L C 2.644 179.526 176.870 0.019 0.000 1.078 219 L CA 1.209 56.066 54.840 0.030 0.000 0.749 219 L CB -0.751 41.324 42.059 0.025 0.000 0.901 219 L HN 0.382 nan 8.230 nan 0.000 0.433 220 A N 0.003 122.833 122.820 0.017 0.000 1.908 220 A HA -0.209 4.078 4.320 -0.056 0.000 0.218 220 A C 2.195 179.785 177.584 0.009 0.000 1.181 220 A CA 1.592 53.636 52.037 0.011 0.000 0.627 220 A CB -0.793 18.213 19.000 0.010 0.000 0.818 220 A HN 0.395 nan 8.150 nan 0.000 0.445 221 L N -1.077 120.155 121.223 0.014 0.000 2.201 221 L HA -0.209 4.098 4.340 -0.056 0.000 0.212 221 L C 2.254 179.130 176.870 0.010 0.000 1.105 221 L CA 0.970 55.817 54.840 0.012 0.000 0.775 221 L CB -0.411 41.659 42.059 0.018 0.000 0.913 221 L HN 0.515 nan 8.230 nan 0.000 0.440 222 C N -1.868 117.439 119.300 0.012 0.000 2.590 222 C HA 0.049 4.475 4.460 -0.056 0.000 0.272 222 C C 2.465 177.456 174.990 0.001 0.000 1.338 222 C CA 0.710 59.733 59.018 0.008 0.000 1.746 222 C CB -0.475 27.273 27.740 0.013 0.000 2.020 222 C HN 0.671 nan 8.230 nan 0.000 0.531 223 T N -1.300 113.255 114.554 0.001 0.000 3.518 223 T HA 0.309 4.626 4.350 -0.056 0.000 0.211 223 T C 2.118 176.813 174.700 -0.008 0.000 0.940 223 T CA 0.856 62.953 62.100 -0.005 0.000 1.307 223 T CB -0.883 67.982 68.868 -0.004 0.000 1.392 223 T HN 0.150 nan 8.240 nan 0.000 0.382 224 A N 1.721 124.537 122.820 -0.006 0.000 1.958 224 A HA 0.075 4.362 4.320 -0.056 0.000 0.221 224 A C 2.567 180.145 177.584 -0.010 0.000 1.178 224 A CA 2.480 54.512 52.037 -0.008 0.000 0.642 224 A CB -1.849 17.148 19.000 -0.004 0.000 0.816 224 A HN 0.825 nan 8.150 nan 0.000 0.453 225 G N -0.990 107.806 108.800 -0.006 0.000 2.422 225 G HA2 -0.147 3.780 3.960 -0.056 0.000 0.218 225 G HA3 -0.147 3.780 3.960 -0.056 0.000 0.218 225 G C 1.162 176.055 174.900 -0.011 0.000 1.146 225 G CA 0.840 45.936 45.100 -0.007 0.000 0.769 225 G HN 0.499 nan 8.290 nan 0.000 0.547 226 E N 0.585 120.778 120.200 -0.012 0.000 2.445 226 E HA 0.151 4.467 4.350 -0.056 0.000 0.189 226 E C 1.826 178.413 176.600 -0.022 0.000 1.069 226 E CA 0.420 56.812 56.400 -0.015 0.000 0.871 226 E CB -0.296 29.396 29.700 -0.013 0.000 0.991 226 E HN 0.413 nan 8.360 nan 0.000 0.481 227 G N 2.656 111.441 108.800 -0.024 0.000 2.166 227 G HA2 -0.372 3.554 3.960 -0.056 0.000 0.260 227 G HA3 -0.372 3.554 3.960 -0.056 0.000 0.260 227 G C 0.483 175.358 174.900 -0.041 0.000 0.986 227 G CA 1.147 46.226 45.100 -0.034 0.000 0.683 227 G HN 0.435 nan 8.290 nan 0.000 0.527 228 R N 0.000 120.480 120.500 -0.033 0.000 2.786 228 R HA 0.000 4.307 4.340 -0.056 0.000 0.208 228 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 228 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535