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 1rg5_1_H DATA FIRST_RESID 10 DATA SEQUENCE FDLASLAIYS FWIFLAGLIY YLQTENMREG YPLENEDGTP AANQGPFPLP DATA SEQUENCE KPKTFILPHG RGTLTVPGPE SEDRPIALAR TAVSEGFPHA PTGDPMKDGV DATA SEQUENCE GPASWVARRD LPELDGHGHN KIKPMKAAAG FHVSAGKNPI GLPVRGCDLE DATA SEQUENCE IAGKVVDIWV DIPEQMARFL EVELKDGSTR LLPMQMVKVQ SNRVHVNALS DATA SEQUENCE SDLFAGIPTI KSPTEVTLLE EDKICGYVAG GLMYAAPKRK S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.791 175.800 -0.014 0.000 0.967 10 F CA 0.000 57.985 58.000 -0.026 0.000 1.383 10 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 11 D N 1.134 121.531 120.400 -0.006 0.000 2.392 11 D HA 0.456 5.096 4.640 0.000 0.000 0.246 11 D C 0.824 177.129 176.300 0.009 0.000 1.013 11 D CA 0.144 54.145 54.000 0.002 0.000 0.993 11 D CB 2.221 43.024 40.800 0.005 0.000 1.219 11 D HN 0.714 nan 8.370 nan 0.000 0.538 12 L N 1.787 123.017 121.223 0.011 0.000 2.131 12 L HA -0.022 4.318 4.340 0.000 0.000 0.210 12 L C 2.291 179.178 176.870 0.028 0.000 1.092 12 L CA 2.312 57.162 54.840 0.018 0.000 0.759 12 L CB -1.131 40.935 42.059 0.012 0.000 0.903 12 L HN 0.658 nan 8.230 nan 0.000 0.435 13 A N -1.330 121.506 122.820 0.027 0.000 1.930 13 A HA -0.153 4.167 4.320 0.000 0.000 0.217 13 A C 2.334 179.955 177.584 0.062 0.000 1.175 13 A CA 1.727 53.785 52.037 0.036 0.000 0.627 13 A CB -0.798 18.217 19.000 0.026 0.000 0.815 13 A HN 0.588 nan 8.150 nan 0.000 0.443 14 S N 0.220 115.955 115.700 0.058 0.000 2.406 14 S HA -0.047 4.423 4.470 0.000 0.000 0.228 14 S C 1.838 176.503 174.600 0.108 0.000 1.020 14 S CA 0.965 59.213 58.200 0.081 0.000 0.965 14 S CB -0.507 62.718 63.200 0.043 0.000 0.798 14 S HN 0.461 nan 8.310 nan 0.000 0.488 15 L N 1.748 123.015 121.223 0.074 0.000 2.046 15 L HA -0.099 4.241 4.340 0.000 0.000 0.208 15 L C 2.584 179.554 176.870 0.167 0.000 1.077 15 L CA 2.029 56.928 54.840 0.098 0.000 0.747 15 L CB -1.272 40.819 42.059 0.054 0.000 0.896 15 L HN 0.406 nan 8.230 nan 0.000 0.432 16 A N -0.148 122.748 122.820 0.127 0.000 1.898 16 A HA -0.229 4.091 4.320 0.000 0.000 0.216 16 A C 2.121 179.814 177.584 0.181 0.000 1.181 16 A CA 1.654 53.766 52.037 0.124 0.000 0.620 16 A CB -0.626 18.413 19.000 0.065 0.000 0.819 16 A HN 0.434 nan 8.150 nan 0.000 0.442 17 I N -1.814 118.877 120.570 0.201 0.000 2.439 17 I HA -0.148 4.023 4.170 0.000 0.000 0.251 17 I C 2.122 178.501 176.117 0.437 0.000 1.139 17 I CA 1.204 62.661 61.300 0.262 0.000 1.438 17 I CB -0.430 37.717 38.000 0.245 0.000 1.085 17 I HN 0.498 nan 8.210 nan 0.000 0.427 18 Y N 0.237 120.698 120.300 0.269 0.000 2.220 18 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 18 Y C 2.582 178.629 175.900 0.245 0.000 1.129 18 Y CA 1.793 60.061 58.100 0.280 0.000 1.161 18 Y CB -0.366 38.195 38.460 0.169 0.000 0.997 18 Y HN 0.117 nan 8.280 nan 0.000 0.522 19 S N 0.616 116.499 115.700 0.306 0.000 2.359 19 S HA -0.246 4.224 4.470 0.000 0.000 0.224 19 S C 1.757 176.428 174.600 0.119 0.000 1.035 19 S CA 1.677 59.977 58.200 0.167 0.000 1.018 19 S CB -0.941 62.362 63.200 0.171 0.000 0.876 19 S HN 0.608 nan 8.310 nan 0.000 0.448 20 F N 0.845 120.816 119.950 0.034 0.000 2.126 20 F HA -0.135 4.393 4.527 0.000 0.000 0.299 20 F C 1.816 177.579 175.800 -0.061 0.000 1.096 20 F CA 1.322 59.302 58.000 -0.034 0.000 1.255 20 F CB -0.451 38.447 39.000 -0.171 0.000 0.997 20 F HN 0.218 nan 8.300 nan 0.000 0.479 21 W N 0.464 121.818 121.300 0.089 0.000 2.350 21 W HA -0.165 4.495 4.660 0.000 0.000 0.289 21 W C 2.320 178.741 176.519 -0.164 0.000 1.215 21 W CA 1.258 58.580 57.345 -0.038 0.000 1.236 21 W CB -0.455 29.002 29.460 -0.005 0.000 1.130 21 W HN 0.033 nan 8.180 nan 0.000 0.541 22 I N -1.204 119.367 120.570 0.003 0.000 2.233 22 I HA -0.285 3.885 4.170 0.000 0.000 0.243 22 I C 2.300 178.372 176.117 -0.076 0.000 1.093 22 I CA 1.064 62.326 61.300 -0.063 0.000 1.380 22 I CB -0.736 37.199 38.000 -0.109 0.000 1.067 22 I HN -0.087 nan 8.210 nan 0.000 0.413 23 F N 1.568 121.381 119.950 -0.229 0.000 2.091 23 F HA -0.296 4.231 4.527 0.000 0.000 0.299 23 F C 2.159 177.778 175.800 -0.301 0.000 1.103 23 F CA 1.757 59.592 58.000 -0.275 0.000 1.228 23 F CB -0.382 38.400 39.000 -0.365 0.000 0.984 23 F HN -0.035 nan 8.300 nan 0.000 0.477 24 L N 0.477 121.337 121.223 -0.604 0.000 2.141 24 L HA 0.031 4.371 4.340 0.000 0.000 0.209 24 L C 2.436 179.136 176.870 -0.285 0.000 1.094 24 L CA 1.812 56.307 54.840 -0.574 0.000 0.763 24 L CB -1.209 40.567 42.059 -0.472 0.000 0.908 24 L HN 0.192 nan 8.230 nan 0.000 0.437 25 A N -0.599 122.135 122.820 -0.145 0.000 1.873 25 A HA -0.052 4.268 4.320 0.000 0.000 0.215 25 A C 2.338 179.895 177.584 -0.045 0.000 1.186 25 A CA 1.428 53.444 52.037 -0.035 0.000 0.616 25 A CB -1.539 17.460 19.000 -0.001 0.000 0.823 25 A HN 0.487 nan 8.150 nan 0.000 0.442 26 G N -0.276 108.441 108.800 -0.138 0.000 2.422 26 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 26 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 26 G C 1.492 176.347 174.900 -0.074 0.000 1.146 26 G CA 1.221 46.260 45.100 -0.102 0.000 0.769 26 G HN 0.476 nan 8.290 nan 0.000 0.547 27 L N 0.545 121.584 121.223 -0.306 0.000 2.056 27 L HA 0.119 4.459 4.340 0.000 0.000 0.207 27 L C 2.645 179.505 176.870 -0.017 0.000 1.078 27 L CA 1.332 56.028 54.840 -0.240 0.000 0.749 27 L CB -0.344 41.384 42.059 -0.552 0.000 0.901 27 L HN 0.242 nan 8.230 nan 0.000 0.433 28 I N -1.721 118.831 120.570 -0.031 0.000 2.226 28 I HA -0.334 3.836 4.170 0.000 0.000 0.245 28 I C 2.320 178.460 176.117 0.038 0.000 1.100 28 I CA 1.520 62.826 61.300 0.009 0.000 1.374 28 I CB -0.376 37.645 38.000 0.036 0.000 1.057 28 I HN 0.347 nan 8.210 nan 0.000 0.413 29 Y N 0.652 120.978 120.300 0.044 0.000 2.097 29 Y HA -0.411 4.139 4.550 0.000 0.000 0.282 29 Y C 2.631 178.549 175.900 0.031 0.000 1.152 29 Y CA 2.152 60.328 58.100 0.126 0.000 1.136 29 Y CB -0.642 37.911 38.460 0.155 0.000 0.975 29 Y HN 0.248 nan 8.280 nan 0.000 0.498 30 Y N 0.236 120.599 120.300 0.105 0.000 2.128 30 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 30 Y C 2.041 177.867 175.900 -0.124 0.000 1.154 30 Y CA 2.103 60.201 58.100 -0.003 0.000 1.149 30 Y CB -0.735 37.733 38.460 0.015 0.000 0.976 30 Y HN 0.179 nan 8.280 nan 0.000 0.505 31 L N -0.006 121.057 121.223 -0.266 0.000 2.046 31 L HA -0.224 4.116 4.340 0.000 0.000 0.208 31 L C 2.611 179.239 176.870 -0.404 0.000 1.077 31 L CA 1.742 56.370 54.840 -0.355 0.000 0.747 31 L CB -0.619 41.358 42.059 -0.137 0.000 0.896 31 L HN 0.275 nan 8.230 nan 0.000 0.432 32 Q N 0.095 119.618 119.800 -0.462 0.000 2.079 32 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 32 Q C 2.198 177.827 176.000 -0.618 0.000 0.974 32 Q CA 2.483 57.911 55.803 -0.625 0.000 0.840 32 Q CB -0.399 27.694 28.738 -1.076 0.000 0.898 32 Q HN 0.584 nan 8.270 nan 0.000 0.430 33 T N -1.616 112.573 114.554 -0.608 0.000 2.788 33 T HA -0.101 4.249 4.350 0.000 0.000 0.268 33 T C 1.492 175.959 174.700 -0.389 0.000 1.044 33 T CA 1.183 62.998 62.100 -0.476 0.000 1.139 33 T CB -0.315 68.313 68.868 -0.401 0.000 0.867 33 T HN 0.197 nan 8.240 nan 0.000 0.454 34 E N 1.813 121.753 120.200 -0.434 0.000 2.153 34 E HA -0.052 4.298 4.350 0.000 0.000 0.194 34 E C 1.783 178.231 176.600 -0.253 0.000 0.988 34 E CA 0.670 56.860 56.400 -0.351 0.000 0.811 34 E CB -0.417 29.004 29.700 -0.464 0.000 0.746 34 E HN 0.627 nan 8.360 nan 0.000 0.466 35 N N 0.029 118.562 118.700 -0.279 0.000 2.449 35 N HA 0.041 4.781 4.740 0.000 0.000 0.191 35 N C 0.768 176.160 175.510 -0.196 0.000 1.161 35 N CA 0.215 53.146 53.050 -0.198 0.000 0.863 35 N CB 0.163 38.539 38.487 -0.185 0.000 0.980 35 N HN 0.205 nan 8.380 nan 0.000 0.458 36 M N -0.434 118.990 119.600 -0.293 0.000 2.475 36 M HA 0.197 4.677 4.480 0.000 0.000 0.283 36 M C 1.198 177.402 176.300 -0.159 0.000 1.165 36 M CA -0.054 55.003 55.300 -0.406 0.000 0.976 36 M CB 0.512 32.664 32.600 -0.747 0.000 1.428 36 M HN -0.089 nan 8.290 nan 0.000 0.495 37 R N 0.625 121.081 120.500 -0.072 0.000 2.236 37 R HA 0.085 4.425 4.340 0.000 0.000 0.208 37 R C 0.010 176.340 176.300 0.050 0.000 1.036 37 R CA 0.724 56.819 56.100 -0.008 0.000 1.001 37 R CB 0.310 30.613 30.300 0.006 0.000 0.896 37 R HN 0.374 nan 8.270 nan 0.000 0.464 38 E N -0.624 119.622 120.200 0.077 0.000 2.266 38 E HA 0.307 4.658 4.350 0.000 0.000 0.268 38 E C 0.159 176.854 176.600 0.157 0.000 0.879 38 E CA -0.242 56.213 56.400 0.091 0.000 0.762 38 E CB 2.034 31.766 29.700 0.054 0.000 1.199 38 E HN 0.182 nan 8.360 nan 0.000 0.422 39 G N 1.602 110.458 108.800 0.094 0.000 2.195 39 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 39 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 39 G C -0.426 174.415 174.900 -0.098 0.000 0.984 39 G CA 0.043 45.141 45.100 -0.003 0.000 0.633 39 G HN 0.403 nan 8.290 nan 0.000 0.525 40 Y N 0.913 121.200 120.300 -0.022 0.000 2.549 40 Y HA 0.624 5.174 4.550 0.000 0.000 0.339 40 Y C -1.852 174.041 175.900 -0.013 0.000 1.053 40 Y CA -2.336 55.753 58.100 -0.018 0.000 1.105 40 Y CB 1.171 39.619 38.460 -0.020 0.000 1.258 40 Y HN -0.033 nan 8.280 nan 0.000 0.478 41 P HA 0.130 nan 4.420 nan 0.000 0.269 41 P C -0.634 176.660 177.300 -0.011 0.000 1.215 41 P CA -0.285 62.893 63.100 0.130 0.000 0.780 41 P CB 0.528 32.275 31.700 0.079 0.000 0.898 42 L N 1.471 122.662 121.223 -0.053 0.000 2.506 42 L HA 0.046 4.386 4.340 0.000 0.000 0.281 42 L C 1.057 177.888 176.870 -0.065 0.000 1.228 42 L CA 0.737 55.496 54.840 -0.134 0.000 0.850 42 L CB -0.227 41.772 42.059 -0.100 0.000 1.110 42 L HN 0.413 nan 8.230 nan 0.000 0.496 43 E N 1.507 121.659 120.200 -0.079 0.000 2.299 43 E HA 0.332 4.682 4.350 0.000 0.000 0.265 43 E C -0.955 175.619 176.600 -0.043 0.000 0.911 43 E CA -1.009 55.359 56.400 -0.053 0.000 0.789 43 E CB 1.556 31.218 29.700 -0.062 0.000 1.246 43 E HN 0.501 nan 8.360 nan 0.000 0.427 44 N N 1.237 119.921 118.700 -0.027 0.000 2.354 44 N HA -0.009 4.731 4.740 0.000 0.000 0.246 44 N C 0.686 176.181 175.510 -0.025 0.000 1.285 44 N CA 0.134 53.175 53.050 -0.016 0.000 0.925 44 N CB 0.552 39.037 38.487 -0.004 0.000 1.174 44 N HN 0.539 nan 8.380 nan 0.000 0.478 45 E N 0.048 120.244 120.200 -0.006 0.000 2.209 45 E HA -0.210 4.141 4.350 0.000 0.000 0.196 45 E C 0.297 176.873 176.600 -0.041 0.000 0.993 45 E CA 1.173 57.563 56.400 -0.017 0.000 0.819 45 E CB -0.040 29.703 29.700 0.072 0.000 0.745 45 E HN 0.567 nan 8.360 nan 0.000 0.477 46 D N -0.945 119.444 120.400 -0.018 0.000 2.328 46 D HA 0.027 4.667 4.640 0.000 0.000 0.226 46 D C 1.205 177.485 176.300 -0.033 0.000 1.066 46 D CA 0.669 54.655 54.000 -0.023 0.000 0.861 46 D CB 0.275 41.071 40.800 -0.006 0.000 0.912 46 D HN 0.201 nan 8.370 nan 0.000 0.521 47 G N 0.146 108.921 108.800 -0.042 0.000 2.176 47 G HA2 -0.273 3.688 3.960 0.000 0.000 0.253 47 G HA3 -0.273 3.688 3.960 0.000 0.000 0.253 47 G C 0.501 175.384 174.900 -0.029 0.000 0.979 47 G CA 0.516 45.591 45.100 -0.042 0.000 0.641 47 G HN 0.769 nan 8.290 nan 0.000 0.530 48 T N -0.853 113.689 114.554 -0.020 0.000 2.874 48 T HA 0.622 4.972 4.350 0.000 0.000 0.281 48 T C -2.584 172.108 174.700 -0.013 0.000 0.994 48 T CA -1.647 60.445 62.100 -0.013 0.000 1.015 48 T CB 2.104 70.968 68.868 -0.007 0.000 1.028 48 T HN 0.037 nan 8.240 nan 0.000 0.523 49 P HA 0.347 nan 4.420 nan 0.000 0.267 49 P C -0.415 176.886 177.300 0.000 0.000 1.209 49 P CA -0.208 62.891 63.100 -0.002 0.000 0.763 49 P CB 0.110 31.814 31.700 0.006 0.000 0.816 50 A N 3.682 126.501 122.820 -0.001 0.000 2.366 50 A HA 0.440 4.760 4.320 0.000 0.000 0.249 50 A C 1.534 179.125 177.584 0.012 0.000 1.084 50 A CA 0.415 52.454 52.037 0.003 0.000 0.794 50 A CB -0.083 18.916 19.000 -0.003 0.000 1.034 50 A HN 0.553 nan 8.150 nan 0.000 0.491 51 A N 0.964 123.791 122.820 0.012 0.000 1.935 51 A HA 0.054 4.375 4.320 0.000 0.000 0.214 51 A C 1.098 178.693 177.584 0.019 0.000 1.178 51 A CA 1.401 53.446 52.037 0.014 0.000 0.640 51 A CB -0.366 18.641 19.000 0.011 0.000 0.825 51 A HN 0.853 nan 8.150 nan 0.000 0.447 52 N N 0.382 119.094 118.700 0.020 0.000 2.546 52 N HA 0.200 4.940 4.740 0.000 0.000 0.238 52 N C 0.245 175.780 175.510 0.042 0.000 0.984 52 N CA -0.299 52.767 53.050 0.026 0.000 0.935 52 N CB 0.860 39.360 38.487 0.021 0.000 1.122 52 N HN 0.135 nan 8.380 nan 0.000 0.510 53 Q N 2.222 122.056 119.800 0.056 0.000 2.425 53 Q HA 0.242 4.582 4.340 0.000 0.000 0.204 53 Q C 0.648 176.719 176.000 0.119 0.000 0.933 53 Q CA 0.508 56.370 55.803 0.097 0.000 0.939 53 Q CB 0.085 28.882 28.738 0.097 0.000 1.044 53 Q HN 0.858 nan 8.270 nan 0.000 0.513 54 G N 1.738 110.586 108.800 0.080 0.000 2.655 54 G HA2 -0.163 3.797 3.960 0.000 0.000 0.680 54 G HA3 -0.163 3.797 3.960 0.000 0.000 0.680 54 G C -2.125 172.786 174.900 0.017 0.000 1.302 54 G CA -0.271 44.876 45.100 0.078 0.000 0.872 54 G HN 0.110 nan 8.290 nan 0.000 0.540 55 P HA 0.268 nan 4.420 nan 0.000 0.239 55 P C 0.355 177.474 177.300 -0.302 0.000 1.188 55 P CA 0.508 63.470 63.100 -0.230 0.000 0.794 55 P CB 0.153 31.625 31.700 -0.380 0.000 0.937 56 F N 3.021 122.947 119.950 -0.040 0.000 2.410 56 F HA 0.371 4.898 4.527 0.000 0.000 0.348 56 F C -1.530 174.201 175.800 -0.116 0.000 1.106 56 F CA -2.424 55.501 58.000 -0.124 0.000 1.163 56 F CB -0.068 38.779 39.000 -0.255 0.000 1.129 56 F HN -0.102 nan 8.300 nan 0.000 0.516 57 P HA 0.273 nan 4.420 nan 0.000 0.278 57 P C -0.626 176.654 177.300 -0.033 0.000 1.258 57 P CA -0.597 62.520 63.100 0.029 0.000 0.811 57 P CB 1.093 32.829 31.700 0.059 0.000 1.063 58 L N 2.174 123.376 121.223 -0.035 0.000 2.456 58 L HA 0.195 4.535 4.340 0.000 0.000 0.272 58 L C -1.447 175.391 176.870 -0.053 0.000 1.189 58 L CA -1.461 53.338 54.840 -0.068 0.000 0.846 58 L CB -0.131 41.912 42.059 -0.028 0.000 1.111 58 L HN 0.347 nan 8.230 nan 0.000 0.475 59 P HA 0.120 nan 4.420 nan 0.000 0.274 59 P C -1.247 176.037 177.300 -0.027 0.000 1.237 59 P CA -0.735 62.333 63.100 -0.055 0.000 0.793 59 P CB 0.613 32.257 31.700 -0.093 0.000 0.977 60 K N 1.913 122.308 120.400 -0.008 0.000 2.382 60 K HA 0.305 4.625 4.320 0.000 0.000 0.275 60 K C -2.237 174.351 176.600 -0.020 0.000 1.009 60 K CA -1.283 55.000 56.287 -0.007 0.000 0.970 60 K CB -0.937 31.565 32.500 0.004 0.000 0.934 60 K HN 0.241 nan 8.250 nan 0.000 0.479 61 P HA 0.001 nan 4.420 nan 0.000 0.268 61 P C -1.283 175.984 177.300 -0.056 0.000 1.205 61 P CA -0.139 62.944 63.100 -0.029 0.000 0.771 61 P CB 0.602 32.292 31.700 -0.016 0.000 0.858 62 K N 0.228 120.573 120.400 -0.092 0.000 2.281 62 K HA 0.705 5.025 4.320 0.000 0.000 0.242 62 K C -1.060 175.418 176.600 -0.203 0.000 0.971 62 K CA -0.705 55.479 56.287 -0.173 0.000 0.834 62 K CB 1.181 33.520 32.500 -0.269 0.000 1.181 62 K HN 0.180 nan 8.250 nan 0.000 0.435 63 T N 2.288 116.698 114.554 -0.239 0.000 2.809 63 T HA 0.399 4.749 4.350 0.000 0.000 0.284 63 T C -1.014 173.547 174.700 -0.232 0.000 0.992 63 T CA -0.521 61.485 62.100 -0.157 0.000 0.957 63 T CB 0.048 68.878 68.868 -0.063 0.000 0.942 63 T HN 0.348 nan 8.240 nan 0.000 0.439 64 F N 2.604 122.552 119.950 -0.003 0.000 2.396 64 F HA 0.490 5.017 4.527 0.000 0.000 0.343 64 F C 0.736 176.531 175.800 -0.009 0.000 1.104 64 F CA -1.093 56.903 58.000 -0.006 0.000 1.161 64 F CB 0.589 39.586 39.000 -0.005 0.000 1.146 64 F HN 0.355 nan 8.300 nan 0.000 0.522 65 I N 4.903 125.566 120.570 0.156 0.000 2.304 65 I HA 0.226 4.396 4.170 0.000 0.000 0.291 65 I C -0.464 175.692 176.117 0.064 0.000 1.018 65 I CA -0.367 60.981 61.300 0.080 0.000 1.260 65 I CB 0.569 38.590 38.000 0.034 0.000 1.390 65 I HN 0.345 nan 8.210 nan 0.000 0.475 66 L N 8.152 129.400 121.223 0.042 0.000 2.375 66 L HA 0.450 4.790 4.340 0.000 0.000 0.271 66 L C -1.897 174.943 176.870 -0.049 0.000 1.107 66 L CA -1.827 53.015 54.840 0.005 0.000 0.806 66 L CB 0.199 42.267 42.059 0.015 0.000 1.146 66 L HN 0.365 nan 8.230 nan 0.000 0.447 67 P HA 0.064 nan 4.420 nan 0.000 0.272 67 P C -0.532 176.608 177.300 -0.266 0.000 1.240 67 P CA -0.029 62.869 63.100 -0.336 0.000 0.791 67 P CB 0.353 31.691 31.700 -0.604 0.000 0.978 68 H N -0.540 118.523 119.070 -0.010 0.000 2.936 68 H HA -0.156 4.400 4.556 0.000 0.000 0.276 68 H C 1.138 176.463 175.328 -0.005 0.000 1.216 68 H CA 1.157 57.196 56.048 -0.014 0.000 1.132 68 H CB -2.264 27.486 29.762 -0.020 0.000 1.303 68 H HN 0.940 nan 8.280 nan 0.000 0.370 69 G N -0.035 108.798 108.800 0.054 0.000 2.143 69 G HA2 -0.415 3.545 3.960 0.000 0.000 0.248 69 G HA3 -0.415 3.545 3.960 0.000 0.000 0.248 69 G C 1.067 175.992 174.900 0.042 0.000 0.991 69 G CA 0.730 45.855 45.100 0.042 0.000 0.689 69 G HN 0.530 nan 8.290 nan 0.000 0.522 70 R N 0.093 120.620 120.500 0.046 0.000 2.313 70 R HA 0.467 4.807 4.340 0.000 0.000 0.199 70 R C 1.868 178.188 176.300 0.033 0.000 0.958 70 R CA 1.726 57.853 56.100 0.044 0.000 1.047 70 R CB -0.156 30.178 30.300 0.056 0.000 0.955 70 R HN 1.620 nan 8.270 nan 0.000 0.481 71 G N -0.848 107.969 108.800 0.028 0.000 2.445 71 G HA2 -0.256 3.704 3.960 0.000 0.000 0.212 71 G HA3 -0.256 3.704 3.960 0.000 0.000 0.212 71 G C -0.474 174.448 174.900 0.037 0.000 1.217 71 G CA -0.419 44.699 45.100 0.029 0.000 1.002 71 G HN 0.313 nan 8.290 nan 0.000 0.574 72 T N -2.278 112.303 114.554 0.045 0.000 2.901 72 T HA 0.771 5.121 4.350 0.000 0.000 0.293 72 T C -0.960 173.790 174.700 0.083 0.000 1.084 72 T CA -0.084 62.056 62.100 0.066 0.000 1.008 72 T CB 2.214 71.113 68.868 0.052 0.000 1.170 72 T HN 1.957 nan 8.240 nan 0.000 0.509 73 L N 0.732 122.036 121.223 0.136 0.000 2.410 73 L HA 0.733 5.073 4.340 0.000 0.000 0.270 73 L C -0.922 176.052 176.870 0.173 0.000 0.983 73 L CA -0.083 54.849 54.840 0.153 0.000 0.822 73 L CB 2.346 44.508 42.059 0.171 0.000 1.285 73 L HN 0.948 nan 8.230 nan 0.000 0.409 74 T N 4.908 119.526 114.554 0.107 0.000 2.786 74 T HA 0.719 5.069 4.350 0.000 0.000 0.283 74 T C -0.898 173.846 174.700 0.073 0.000 0.992 74 T CA -0.386 61.755 62.100 0.068 0.000 0.954 74 T CB 1.214 70.102 68.868 0.033 0.000 0.934 74 T HN 0.606 nan 8.240 nan 0.000 0.440 75 V N 1.836 121.792 119.914 0.070 0.000 2.841 75 V HA 0.788 4.908 4.120 0.000 0.000 0.310 75 V C -2.948 173.163 176.094 0.028 0.000 1.090 75 V CA -3.176 59.165 62.300 0.068 0.000 0.930 75 V CB 1.792 33.685 31.823 0.117 0.000 1.014 75 V HN 0.503 nan 8.190 nan 0.000 0.425 76 P HA 0.539 nan 4.420 nan 0.000 0.269 76 P C 0.134 177.453 177.300 0.031 0.000 1.215 76 P CA 0.627 63.745 63.100 0.031 0.000 0.780 76 P CB 1.054 32.767 31.700 0.023 0.000 0.898 77 G N 0.655 109.477 108.800 0.036 0.000 2.721 77 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 77 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 77 G C -3.092 171.825 174.900 0.028 0.000 1.383 77 G CA -1.155 43.964 45.100 0.030 0.000 0.788 77 G HN 0.262 nan 8.290 nan 0.000 0.500 78 P HA 0.242 nan 4.420 nan 0.000 0.266 78 P C -0.665 176.644 177.300 0.015 0.000 1.215 78 P CA 0.161 63.272 63.100 0.018 0.000 0.763 78 P CB 0.649 32.358 31.700 0.014 0.000 0.806 79 E N 1.758 121.965 120.200 0.011 0.000 2.200 79 E HA 0.411 4.761 4.350 0.000 0.000 0.283 79 E C -0.049 176.547 176.600 -0.008 0.000 1.015 79 E CA -0.169 56.233 56.400 0.003 0.000 0.819 79 E CB 1.487 31.186 29.700 -0.002 0.000 1.081 79 E HN 0.498 nan 8.360 nan 0.000 0.397 80 S N 1.887 117.580 115.700 -0.012 0.000 2.537 80 S HA 0.252 4.722 4.470 0.000 0.000 0.270 80 S C 0.492 175.073 174.600 -0.032 0.000 1.142 80 S CA -0.742 57.444 58.200 -0.023 0.000 0.870 80 S CB 1.655 64.846 63.200 -0.015 0.000 1.112 80 S HN 0.242 nan 8.310 nan 0.000 0.466 81 E N 1.065 121.233 120.200 -0.053 0.000 2.153 81 E HA -0.063 4.287 4.350 0.000 0.000 0.194 81 E C -0.257 176.301 176.600 -0.071 0.000 0.988 81 E CA 1.069 57.420 56.400 -0.081 0.000 0.811 81 E CB -0.491 29.140 29.700 -0.115 0.000 0.746 81 E HN 0.809 nan 8.360 nan 0.000 0.466 82 D N 0.391 120.767 120.400 -0.041 0.000 2.751 82 D HA -0.211 4.429 4.640 0.000 0.000 0.233 82 D C -0.161 176.132 176.300 -0.012 0.000 1.149 82 D CA 1.272 55.266 54.000 -0.011 0.000 0.682 82 D CB -1.141 39.669 40.800 0.017 0.000 1.068 82 D HN 0.429 nan 8.370 nan 0.000 0.429 83 R N -2.644 117.821 120.500 -0.059 0.000 2.709 83 R HA 0.630 4.970 4.340 0.000 0.000 0.270 83 R C -3.240 173.007 176.300 -0.089 0.000 1.038 83 R CA -1.473 54.587 56.100 -0.067 0.000 0.872 83 R CB 0.319 30.509 30.300 -0.184 0.000 1.259 83 R HN -0.252 nan 8.270 nan 0.000 0.473 84 P HA 0.300 nan 4.420 nan 0.000 0.275 84 P C -0.944 176.301 177.300 -0.092 0.000 1.228 84 P CA -0.407 62.662 63.100 -0.052 0.000 0.786 84 P CB 0.512 32.205 31.700 -0.011 0.000 0.927 85 I N 1.627 122.146 120.570 -0.085 0.000 2.437 85 I HA 0.344 4.514 4.170 0.000 0.000 0.279 85 I C 0.201 176.281 176.117 -0.062 0.000 1.028 85 I CA -0.422 60.820 61.300 -0.097 0.000 1.142 85 I CB 1.366 39.295 38.000 -0.117 0.000 1.266 85 I HN 0.318 nan 8.210 nan 0.000 0.461 86 A N 8.308 131.099 122.820 -0.048 0.000 2.990 86 A HA 0.636 4.956 4.320 0.000 0.000 0.282 86 A C -0.251 177.322 177.584 -0.018 0.000 1.688 86 A CA 0.133 52.154 52.037 -0.027 0.000 1.391 86 A CB -0.544 18.445 19.000 -0.019 0.000 1.112 86 A HN 0.653 nan 8.150 nan 0.000 0.588 87 L N 0.548 121.765 121.223 -0.011 0.000 2.393 87 L HA 0.835 5.175 4.340 0.000 0.000 0.260 87 L C -0.058 176.836 176.870 0.040 0.000 1.002 87 L CA -0.694 54.158 54.840 0.020 0.000 0.818 87 L CB 2.388 44.456 42.059 0.015 0.000 1.369 87 L HN 0.500 nan 8.230 nan 0.000 0.412 88 A N 1.681 124.548 122.820 0.078 0.000 2.475 88 A HA 0.676 4.996 4.320 0.000 0.000 0.301 88 A C -0.894 176.768 177.584 0.130 0.000 1.059 88 A CA -0.688 51.401 52.037 0.085 0.000 0.710 88 A CB 1.831 20.856 19.000 0.041 0.000 1.288 88 A HN 0.737 nan 8.150 nan 0.000 0.408 89 R N 0.245 120.829 120.500 0.140 0.000 2.679 89 R HA 0.234 4.574 4.340 0.000 0.000 0.268 89 R C 0.962 177.250 176.300 -0.020 0.000 1.044 89 R CA 1.033 57.180 56.100 0.078 0.000 1.105 89 R CB 0.431 30.778 30.300 0.079 0.000 0.989 89 R HN 0.870 nan 8.270 nan 0.000 0.447 90 T N -1.565 112.935 114.554 -0.091 0.000 3.044 90 T HA 0.409 4.759 4.350 0.000 0.000 0.260 90 T C 0.173 174.777 174.700 -0.161 0.000 1.019 90 T CA -0.072 61.969 62.100 -0.098 0.000 0.921 90 T CB 0.661 69.478 68.868 -0.084 0.000 1.053 90 T HN 0.544 nan 8.240 nan 0.000 0.533 91 A N 0.853 123.571 122.820 -0.169 0.000 2.594 91 A HA 0.691 5.011 4.320 0.000 0.000 0.291 91 A C 0.594 178.103 177.584 -0.125 0.000 1.105 91 A CA -0.275 51.608 52.037 -0.257 0.000 0.694 91 A CB 1.168 19.825 19.000 -0.571 0.000 1.291 91 A HN 0.665 nan 8.150 nan 0.000 0.410 92 V N -0.839 119.003 119.914 -0.120 0.000 3.646 92 V HA 0.385 4.505 4.120 0.000 0.000 0.277 92 V C 0.404 176.496 176.094 -0.003 0.000 1.274 92 V CA 1.082 63.353 62.300 -0.048 0.000 1.164 92 V CB -1.567 30.228 31.823 -0.047 0.000 0.926 92 V HN 1.308 nan 8.190 nan 0.000 0.442 93 S N -1.528 114.189 115.700 0.029 0.000 2.651 93 S HA 0.553 5.024 4.470 0.000 0.000 0.279 93 S C -0.652 174.065 174.600 0.194 0.000 1.148 93 S CA -0.837 57.425 58.200 0.104 0.000 0.837 93 S CB 1.738 65.007 63.200 0.116 0.000 1.138 93 S HN 0.311 nan 8.310 nan 0.000 0.478 94 E N -0.070 120.220 120.200 0.150 0.000 2.392 94 E HA 0.414 4.764 4.350 0.000 0.000 0.264 94 E C 0.972 177.633 176.600 0.102 0.000 1.024 94 E CA 1.151 57.624 56.400 0.122 0.000 0.903 94 E CB 0.883 30.622 29.700 0.065 0.000 0.963 94 E HN 1.253 nan 8.360 nan 0.000 0.432 95 G N 2.460 111.283 108.800 0.038 0.000 2.192 95 G HA2 -0.213 3.747 3.960 0.000 0.000 0.193 95 G HA3 -0.213 3.747 3.960 0.000 0.000 0.193 95 G C -0.219 174.445 174.900 -0.394 0.000 0.999 95 G CA -0.530 44.468 45.100 -0.169 0.000 0.659 95 G HN 0.364 nan 8.290 nan 0.000 0.503 96 F N 1.008 120.907 119.950 -0.084 0.000 2.497 96 F HA 0.676 5.203 4.527 0.000 0.000 0.331 96 F C -1.630 174.004 175.800 -0.275 0.000 1.060 96 F CA -2.355 55.560 58.000 -0.142 0.000 0.989 96 F CB 1.010 39.927 39.000 -0.138 0.000 1.245 96 F HN -0.171 nan 8.300 nan 0.000 0.486 97 P HA 0.118 nan 4.420 nan 0.000 0.272 97 P C -1.270 175.830 177.300 -0.334 0.000 1.240 97 P CA -0.039 63.002 63.100 -0.097 0.000 0.791 97 P CB 0.386 32.095 31.700 0.014 0.000 0.978 98 H N -0.197 118.905 119.070 0.053 0.000 2.505 98 H HA 0.550 5.106 4.556 0.000 0.000 0.338 98 H C -0.402 174.944 175.328 0.031 0.000 1.057 98 H CA -0.795 55.275 56.048 0.036 0.000 1.202 98 H CB 1.702 31.475 29.762 0.019 0.000 1.466 98 H HN 0.436 nan 8.280 nan 0.000 0.499 99 A N 4.999 127.875 122.820 0.093 0.000 2.310 99 A HA 0.445 4.765 4.320 0.000 0.000 0.299 99 A C -2.397 175.216 177.584 0.049 0.000 1.147 99 A CA -1.678 50.396 52.037 0.061 0.000 0.818 99 A CB 0.229 19.248 19.000 0.032 0.000 1.096 99 A HN 0.378 nan 8.150 nan 0.000 0.495 100 P HA 0.086 nan 4.420 nan 0.000 0.265 100 P C 0.933 178.225 177.300 -0.013 0.000 1.193 100 P CA 0.354 63.448 63.100 -0.010 0.000 0.765 100 P CB 0.673 32.335 31.700 -0.064 0.000 0.823 101 T N -0.526 114.020 114.554 -0.014 0.000 3.051 101 T HA 0.240 4.590 4.350 0.000 0.000 0.255 101 T C 1.054 175.743 174.700 -0.020 0.000 1.085 101 T CA 0.722 62.815 62.100 -0.012 0.000 1.109 101 T CB -0.195 68.670 68.868 -0.005 0.000 0.921 101 T HN 0.420 nan 8.240 nan 0.000 0.488 102 G N 0.630 109.412 108.800 -0.031 0.000 3.356 102 G HA2 0.441 4.401 3.960 0.000 0.000 0.178 102 G HA3 0.441 4.401 3.960 0.000 0.000 0.178 102 G C -1.431 173.432 174.900 -0.062 0.000 1.175 102 G CA -0.325 44.755 45.100 -0.034 0.000 0.840 102 G HN 0.250 nan 8.290 nan 0.000 0.658 103 D N 0.990 121.353 120.400 -0.063 0.000 2.313 103 D HA 0.331 4.971 4.640 0.000 0.000 0.239 103 D C -1.257 174.953 176.300 -0.149 0.000 1.142 103 D CA -2.141 51.796 54.000 -0.104 0.000 0.847 103 D CB 1.978 42.745 40.800 -0.054 0.000 1.082 103 D HN -0.070 nan 8.370 nan 0.000 0.480 104 P HA -0.119 nan 4.420 nan 0.000 0.221 104 P C 1.682 178.840 177.300 -0.236 0.000 1.150 104 P CA 0.769 63.654 63.100 -0.357 0.000 0.800 104 P CB 0.251 31.477 31.700 -0.791 0.000 0.787 105 M N 0.105 119.565 119.600 -0.233 0.000 2.099 105 M HA -0.103 4.377 4.480 0.000 0.000 0.262 105 M C 1.990 178.372 176.300 0.137 0.000 1.067 105 M CA 1.781 57.038 55.300 -0.071 0.000 1.124 105 M CB -1.183 31.327 32.600 -0.150 0.000 1.353 105 M HN 0.035 nan 8.290 nan 0.000 0.410 106 K N 0.057 120.522 120.400 0.107 0.000 2.097 106 K HA -0.124 4.196 4.320 0.000 0.000 0.205 106 K C 1.395 178.076 176.600 0.136 0.000 1.050 106 K CA 1.089 57.458 56.287 0.137 0.000 0.938 106 K CB -0.184 32.364 32.500 0.080 0.000 0.718 106 K HN 0.289 nan 8.250 nan 0.000 0.442 107 D N -0.139 120.311 120.400 0.082 0.000 2.317 107 D HA -0.007 4.633 4.640 0.000 0.000 0.211 107 D C 0.772 177.149 176.300 0.129 0.000 0.966 107 D CA 0.862 54.914 54.000 0.086 0.000 0.876 107 D CB 0.156 40.964 40.800 0.014 0.000 0.927 107 D HN 0.384 nan 8.370 nan 0.000 0.519 108 G N 0.719 109.614 108.800 0.159 0.000 2.341 108 G HA2 -0.118 3.842 3.960 0.000 0.000 0.278 108 G HA3 -0.118 3.842 3.960 0.000 0.000 0.278 108 G C 0.193 175.090 174.900 -0.005 0.000 1.111 108 G CA 0.368 45.585 45.100 0.196 0.000 0.982 108 G HN 0.449 nan 8.290 nan 0.000 0.502 109 V N -2.685 117.240 119.914 0.017 0.000 3.141 109 V HA 1.024 5.144 4.120 0.000 0.000 0.312 109 V C 1.448 177.596 176.094 0.091 0.000 1.157 109 V CA 0.214 62.513 62.300 -0.000 0.000 1.041 109 V CB 1.348 33.159 31.823 -0.021 0.000 1.071 109 V HN 2.366 nan 8.190 nan 0.000 0.441 110 G N 1.639 110.491 108.800 0.086 0.000 2.547 110 G HA2 -0.187 3.773 3.960 0.000 0.000 0.271 110 G HA3 -0.187 3.773 3.960 0.000 0.000 0.271 110 G C -1.061 173.894 174.900 0.093 0.000 1.209 110 G CA 0.348 45.526 45.100 0.130 0.000 0.959 110 G HN 1.002 nan 8.290 nan 0.000 0.563 111 P HA 0.155 nan 4.420 nan 0.000 0.234 111 P C 1.234 178.579 177.300 0.074 0.000 1.167 111 P CA 1.994 65.108 63.100 0.023 0.000 0.763 111 P CB -0.205 31.445 31.700 -0.082 0.000 0.835 112 A N -0.668 122.247 122.820 0.160 0.000 2.278 112 A HA 0.186 4.506 4.320 0.000 0.000 0.212 112 A C 1.106 178.796 177.584 0.177 0.000 1.213 112 A CA -0.016 52.115 52.037 0.156 0.000 0.840 112 A CB -0.634 18.465 19.000 0.166 0.000 0.866 112 A HN 0.094 nan 8.150 nan 0.000 0.489 113 S N 1.486 117.252 115.700 0.110 0.000 2.568 113 S HA 0.309 4.779 4.470 0.000 0.000 0.282 113 S C -0.108 174.579 174.600 0.145 0.000 1.338 113 S CA -0.032 58.192 58.200 0.040 0.000 1.045 113 S CB 0.111 63.293 63.200 -0.030 0.000 0.873 113 S HN 0.632 nan 8.310 nan 0.000 0.516 114 W N 1.781 123.097 121.300 0.027 0.000 2.902 114 W HA 0.743 5.403 4.660 0.000 0.000 0.346 114 W C -0.939 175.587 176.519 0.011 0.000 1.139 114 W CA -1.236 56.122 57.345 0.022 0.000 1.139 114 W CB 0.422 29.897 29.460 0.024 0.000 1.439 114 W HN 0.500 nan 8.180 nan 0.000 0.558 115 V N 1.159 121.248 119.914 0.291 0.000 2.769 115 V HA 0.802 4.922 4.120 0.000 0.000 0.312 115 V C 0.009 176.328 176.094 0.376 0.000 1.058 115 V CA -0.608 61.793 62.300 0.170 0.000 0.952 115 V CB 1.364 33.219 31.823 0.053 0.000 1.019 115 V HN 0.907 nan 8.190 nan 0.000 0.445 116 A N 5.851 128.823 122.820 0.252 0.000 3.037 116 A HA 0.424 4.744 4.320 0.000 0.000 0.272 116 A C 0.756 178.438 177.584 0.164 0.000 1.723 116 A CA -0.378 51.843 52.037 0.307 0.000 1.413 116 A CB -0.880 18.259 19.000 0.232 0.000 1.112 116 A HN 0.886 nan 8.150 nan 0.000 0.606 117 R N 0.564 121.154 120.500 0.150 0.000 2.801 117 R HA 0.230 4.570 4.340 0.000 0.000 0.273 117 R C 0.103 176.443 176.300 0.068 0.000 1.080 117 R CA -0.458 55.694 56.100 0.087 0.000 1.197 117 R CB 0.573 30.919 30.300 0.076 0.000 1.109 117 R HN 0.601 nan 8.270 nan 0.000 0.535 118 R N 0.880 121.408 120.500 0.046 0.000 2.698 118 R HA -0.086 4.254 4.340 0.000 0.000 0.266 118 R C 0.016 176.330 176.300 0.024 0.000 1.026 118 R CA 0.181 56.302 56.100 0.035 0.000 1.102 118 R CB 0.199 30.517 30.300 0.030 0.000 0.978 118 R HN 0.510 nan 8.270 nan 0.000 0.436 119 D N 3.402 123.811 120.400 0.015 0.000 3.134 119 D HA 0.206 4.846 4.640 0.000 0.000 0.248 119 D C -0.890 175.410 176.300 0.001 0.000 1.273 119 D CA 0.040 54.038 54.000 -0.002 0.000 0.904 119 D CB -0.256 40.538 40.800 -0.010 0.000 1.089 119 D HN 0.252 nan 8.370 nan 0.000 0.478 120 L N 0.727 121.955 121.223 0.009 0.000 2.393 120 L HA 0.577 4.917 4.340 0.000 0.000 0.260 120 L C -2.347 174.535 176.870 0.019 0.000 1.002 120 L CA -2.213 52.635 54.840 0.013 0.000 0.818 120 L CB 2.641 44.712 42.059 0.020 0.000 1.369 120 L HN -0.093 nan 8.230 nan 0.000 0.412 121 P HA 0.111 nan 4.420 nan 0.000 0.277 121 P C -0.995 176.328 177.300 0.039 0.000 1.240 121 P CA -0.429 62.693 63.100 0.035 0.000 0.798 121 P CB 0.794 32.518 31.700 0.040 0.000 0.979 122 E N 1.648 121.878 120.200 0.050 0.000 2.414 122 E HA 0.130 4.480 4.350 0.000 0.000 0.263 122 E C -0.590 176.037 176.600 0.046 0.000 1.000 122 E CA -0.154 56.277 56.400 0.052 0.000 0.914 122 E CB 0.117 29.852 29.700 0.058 0.000 0.948 122 E HN 0.335 nan 8.360 nan 0.000 0.444 123 L N 3.366 124.615 121.223 0.043 0.000 2.352 123 L HA 0.348 4.688 4.340 0.000 0.000 0.269 123 L C 0.280 177.173 176.870 0.038 0.000 1.034 123 L CA -1.120 53.721 54.840 0.003 0.000 0.806 123 L CB 1.189 43.190 42.059 -0.096 0.000 1.244 123 L HN 0.689 nan 8.230 nan 0.000 0.447 124 D N 0.132 120.543 120.400 0.018 0.000 2.529 124 D HA 0.152 4.792 4.640 0.000 0.000 0.273 124 D C 1.132 177.484 176.300 0.087 0.000 1.197 124 D CA -0.262 53.783 54.000 0.075 0.000 1.070 124 D CB 0.669 41.544 40.800 0.124 0.000 1.134 124 D HN 0.535 nan 8.370 nan 0.000 0.590 125 G N -1.434 107.401 108.800 0.058 0.000 2.450 125 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 125 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 125 G C 1.107 175.914 174.900 -0.155 0.000 1.130 125 G CA 0.746 45.809 45.100 -0.060 0.000 0.760 125 G HN 0.630 nan 8.290 nan 0.000 0.557 126 H N -0.175 118.909 119.070 0.023 0.000 2.551 126 H HA 0.240 4.796 4.556 0.000 0.000 0.271 126 H C 2.044 177.138 175.328 -0.390 0.000 0.984 126 H CA 0.420 56.413 56.048 -0.092 0.000 1.164 126 H CB 0.481 30.221 29.762 -0.038 0.000 1.437 126 H HN 0.437 nan 8.280 nan 0.000 0.550 127 G N 1.294 109.809 108.800 -0.475 0.000 2.136 127 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 127 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 127 G C -0.286 174.314 174.900 -0.501 0.000 0.989 127 G CA 0.027 44.628 45.100 -0.832 0.000 0.682 127 G HN 0.533 nan 8.290 nan 0.000 0.522 128 H N -0.018 118.985 119.070 -0.112 0.000 2.525 128 H HA 0.511 5.067 4.556 0.000 0.000 0.340 128 H C 0.462 175.756 175.328 -0.057 0.000 1.168 128 H CA -0.922 55.087 56.048 -0.065 0.000 1.247 128 H CB 0.573 30.318 29.762 -0.028 0.000 1.568 128 H HN 0.113 nan 8.280 nan 0.000 0.536 129 N N 1.567 120.321 118.700 0.090 0.000 2.357 129 N HA -0.089 4.651 4.740 0.000 0.000 0.257 129 N C 1.110 176.643 175.510 0.039 0.000 1.250 129 N CA 0.280 53.354 53.050 0.039 0.000 0.862 129 N CB 0.656 39.152 38.487 0.016 0.000 1.066 129 N HN 0.625 nan 8.380 nan 0.000 0.468 130 K N 2.347 122.774 120.400 0.046 0.000 2.097 130 K HA 0.066 4.386 4.320 0.000 0.000 0.205 130 K C 0.072 176.692 176.600 0.033 0.000 1.050 130 K CA 0.903 57.219 56.287 0.049 0.000 0.938 130 K CB 0.203 32.740 32.500 0.063 0.000 0.718 130 K HN 0.530 nan 8.250 nan 0.000 0.442 131 I N 2.042 122.650 120.570 0.062 0.000 2.378 131 I HA 0.250 4.421 4.170 0.000 0.000 0.291 131 I C -0.715 175.408 176.117 0.010 0.000 0.992 131 I CA -0.769 60.588 61.300 0.096 0.000 1.154 131 I CB 1.851 40.006 38.000 0.258 0.000 1.315 131 I HN -0.014 nan 8.210 nan 0.000 0.448 132 K N 6.613 126.918 120.400 -0.158 0.000 2.477 132 K HA 0.516 4.836 4.320 0.000 0.000 0.255 132 K C -2.791 173.362 176.600 -0.745 0.000 0.952 132 K CA -1.845 54.171 56.287 -0.451 0.000 0.826 132 K CB 2.485 34.765 32.500 -0.367 0.000 1.331 132 K HN 0.203 nan 8.250 nan 0.000 0.437 133 P HA 0.038 nan 4.420 nan 0.000 0.271 133 P C 0.329 177.326 177.300 -0.504 0.000 1.216 133 P CA -0.033 62.379 63.100 -1.148 0.000 0.776 133 P CB 0.701 31.726 31.700 -1.125 0.000 0.881 134 M N 3.365 122.788 119.600 -0.294 0.000 2.213 134 M HA -0.198 4.282 4.480 0.000 0.000 0.263 134 M C 1.979 178.216 176.300 -0.106 0.000 1.062 134 M CA 1.895 57.105 55.300 -0.150 0.000 1.105 134 M CB -0.338 32.247 32.600 -0.025 0.000 1.385 134 M HN 0.299 nan 8.290 nan 0.000 0.417 135 K N -0.306 120.025 120.400 -0.115 0.000 2.211 135 K HA -0.109 4.211 4.320 0.000 0.000 0.204 135 K C 1.221 177.763 176.600 -0.096 0.000 1.047 135 K CA 1.601 57.841 56.287 -0.077 0.000 0.935 135 K CB -0.432 32.029 32.500 -0.065 0.000 0.728 135 K HN 0.352 nan 8.250 nan 0.000 0.452 136 A N 0.618 123.342 122.820 -0.160 0.000 2.423 136 A HA 0.470 4.790 4.320 0.000 0.000 0.246 136 A C 0.615 178.114 177.584 -0.143 0.000 1.278 136 A CA -0.005 51.941 52.037 -0.150 0.000 0.903 136 A CB 0.239 19.122 19.000 -0.196 0.000 0.997 136 A HN 0.367 nan 8.150 nan 0.000 0.510 137 A N 0.756 123.501 122.820 -0.124 0.000 2.644 137 A HA 0.673 4.993 4.320 0.000 0.000 0.343 137 A C 0.567 178.209 177.584 0.096 0.000 1.324 137 A CA 0.084 52.057 52.037 -0.105 0.000 0.846 137 A CB -0.544 18.268 19.000 -0.313 0.000 1.128 137 A HN 1.144 nan 8.150 nan 0.000 0.484 138 A N 1.102 123.970 122.820 0.080 0.000 2.584 138 A HA 0.426 4.746 4.320 0.000 0.000 0.239 138 A C 1.692 179.382 177.584 0.177 0.000 1.043 138 A CA 1.069 53.165 52.037 0.098 0.000 0.756 138 A CB -0.440 18.584 19.000 0.040 0.000 0.963 138 A HN 2.577 nan 8.150 nan 0.000 0.511 139 G N 1.159 110.033 108.800 0.124 0.000 2.184 139 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 139 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 139 G C 0.068 175.027 174.900 0.099 0.000 0.975 139 G CA 0.494 45.642 45.100 0.079 0.000 0.642 139 G HN 0.711 nan 8.290 nan 0.000 0.536 140 F N 2.898 122.898 119.950 0.083 0.000 2.429 140 F HA 0.630 5.157 4.527 0.000 0.000 0.348 140 F C 1.191 177.076 175.800 0.141 0.000 1.109 140 F CA 0.571 58.612 58.000 0.068 0.000 1.232 140 F CB 0.778 39.774 39.000 -0.007 0.000 1.157 140 F HN 0.457 nan 8.300 nan 0.000 0.564 141 H N -0.363 118.774 119.070 0.112 0.000 3.003 141 H HA 0.369 4.925 4.556 0.000 0.000 0.327 141 H C -1.706 173.663 175.328 0.067 0.000 1.353 141 H CA -1.153 54.938 56.048 0.072 0.000 1.142 141 H CB 0.305 30.078 29.762 0.019 0.000 1.864 141 H HN 0.257 nan 8.280 nan 0.000 0.529 142 V N 2.772 122.740 119.914 0.090 0.000 2.446 142 V HA 0.021 4.141 4.120 0.000 0.000 0.276 142 V C 1.428 177.555 176.094 0.055 0.000 1.030 142 V CA 0.855 63.178 62.300 0.037 0.000 1.033 142 V CB 0.630 32.496 31.823 0.071 0.000 0.993 142 V HN 0.879 nan 8.190 nan 0.000 0.477 143 S N 2.950 118.625 115.700 -0.042 0.000 2.503 143 S HA 0.593 5.063 4.470 0.000 0.000 0.215 143 S C 0.545 175.161 174.600 0.027 0.000 1.003 143 S CA 0.310 58.513 58.200 0.007 0.000 0.910 143 S CB 0.502 63.651 63.200 -0.085 0.000 0.790 143 S HN 1.258 nan 8.310 nan 0.000 0.514 144 A N -0.323 122.508 122.820 0.018 0.000 2.594 144 A HA 0.724 5.044 4.320 0.000 0.000 0.296 144 A C 0.153 177.750 177.584 0.022 0.000 1.056 144 A CA -0.194 51.856 52.037 0.021 0.000 0.693 144 A CB 0.494 19.502 19.000 0.013 0.000 1.278 144 A HN 1.722 nan 8.150 nan 0.000 0.408 145 G N 0.296 109.110 108.800 0.023 0.000 2.655 145 G HA2 0.372 4.332 3.960 0.000 0.000 0.680 145 G HA3 0.372 4.332 3.960 0.000 0.000 0.680 145 G C -0.471 174.446 174.900 0.028 0.000 1.302 145 G CA -0.083 45.031 45.100 0.024 0.000 0.872 145 G HN 1.818 nan 8.290 nan 0.000 0.540 146 K N 0.484 120.902 120.400 0.029 0.000 2.349 146 K HA 0.388 4.708 4.320 0.000 0.000 0.288 146 K C 0.556 177.179 176.600 0.038 0.000 1.058 146 K CA -0.387 55.919 56.287 0.032 0.000 0.953 146 K CB 0.496 33.014 32.500 0.030 0.000 0.997 146 K HN 0.648 nan 8.250 nan 0.000 0.477 147 N N 5.765 124.490 118.700 0.042 0.000 2.438 147 N HA 0.045 4.785 4.740 0.000 0.000 0.267 147 N C -1.929 173.611 175.510 0.049 0.000 1.222 147 N CA -1.727 51.353 53.050 0.049 0.000 0.930 147 N CB 0.945 39.463 38.487 0.051 0.000 1.083 147 N HN 0.459 nan 8.380 nan 0.000 0.476 148 P HA 0.103 nan 4.420 nan 0.000 0.236 148 P C 0.197 177.531 177.300 0.056 0.000 1.177 148 P CA 0.453 63.586 63.100 0.056 0.000 0.773 148 P CB 0.237 31.975 31.700 0.064 0.000 0.878 149 I N 0.200 120.804 120.570 0.058 0.000 2.517 149 I HA 0.223 4.393 4.170 0.000 0.000 0.285 149 I C 1.557 177.701 176.117 0.046 0.000 1.106 149 I CA 0.909 62.243 61.300 0.058 0.000 1.402 149 I CB -0.082 37.955 38.000 0.061 0.000 1.399 149 I HN 0.164 nan 8.210 nan 0.000 0.535 150 G N 5.307 114.132 108.800 0.041 0.000 2.238 150 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 150 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 150 G C 0.145 175.062 174.900 0.027 0.000 0.996 150 G CA -0.664 44.454 45.100 0.031 0.000 0.632 150 G HN 0.430 nan 8.290 nan 0.000 0.503 151 L N 3.034 124.276 121.223 0.032 0.000 2.397 151 L HA 0.401 4.741 4.340 0.000 0.000 0.271 151 L C -1.473 175.411 176.870 0.022 0.000 1.148 151 L CA -1.917 52.941 54.840 0.029 0.000 0.825 151 L CB 0.691 42.772 42.059 0.037 0.000 1.117 151 L HN 0.015 nan 8.230 nan 0.000 0.456 152 P HA 0.104 nan 4.420 nan 0.000 0.272 152 P C -0.885 176.415 177.300 0.001 0.000 1.223 152 P CA -0.219 62.880 63.100 -0.002 0.000 0.784 152 P CB 1.066 32.763 31.700 -0.005 0.000 0.923 153 V N 3.259 123.154 119.914 -0.033 0.000 2.448 153 V HA 0.457 4.577 4.120 0.000 0.000 0.295 153 V C 0.523 176.557 176.094 -0.099 0.000 1.025 153 V CA -0.587 61.692 62.300 -0.036 0.000 0.859 153 V CB 1.415 33.221 31.823 -0.029 0.000 0.988 153 V HN 0.508 nan 8.190 nan 0.000 0.431 154 R N 2.214 122.688 120.500 -0.043 0.000 2.562 154 R HA 0.709 5.049 4.340 0.000 0.000 0.298 154 R C 0.162 176.404 176.300 -0.098 0.000 0.961 154 R CA -0.302 55.771 56.100 -0.046 0.000 0.881 154 R CB 1.929 32.284 30.300 0.091 0.000 1.159 154 R HN 0.908 nan 8.270 nan 0.000 0.450 155 G N 0.489 109.256 108.800 -0.055 0.000 2.511 155 G HA2 0.181 4.141 3.960 0.000 0.000 0.316 155 G HA3 0.181 4.141 3.960 0.000 0.000 0.316 155 G C 0.989 175.881 174.900 -0.015 0.000 1.210 155 G CA -0.478 44.647 45.100 0.041 0.000 0.969 155 G HN 0.962 nan 8.290 nan 0.000 0.492 156 C N -0.696 118.616 119.300 0.020 0.000 2.437 156 C HA 0.003 4.463 4.460 0.000 0.000 0.283 156 C C 1.648 176.703 174.990 0.109 0.000 1.424 156 C CA 0.838 59.905 59.018 0.082 0.000 1.782 156 C CB -0.872 26.909 27.740 0.069 0.000 1.833 156 C HN 0.647 nan 8.230 nan 0.000 0.532 157 D N 1.150 121.602 120.400 0.087 0.000 2.324 157 D HA 0.011 4.652 4.640 0.000 0.000 0.235 157 D C 1.118 177.462 176.300 0.073 0.000 1.095 157 D CA -0.018 54.026 54.000 0.073 0.000 0.871 157 D CB -0.880 39.956 40.800 0.061 0.000 0.906 157 D HN 0.708 nan 8.370 nan 0.000 0.522 158 L N -1.551 119.735 121.223 0.105 0.000 4.001 158 L HA -0.262 4.078 4.340 0.000 0.000 0.413 158 L C -0.015 176.888 176.870 0.055 0.000 1.185 158 L CA 0.535 55.437 54.840 0.103 0.000 0.963 158 L CB -1.957 40.150 42.059 0.080 0.000 1.976 158 L HN 0.115 nan 8.230 nan 0.000 0.939 159 E N 0.495 120.714 120.200 0.031 0.000 2.207 159 E HA 0.609 4.959 4.350 0.000 0.000 0.270 159 E C -0.148 176.421 176.600 -0.052 0.000 0.927 159 E CA -0.754 55.643 56.400 -0.005 0.000 0.799 159 E CB 1.184 30.882 29.700 -0.004 0.000 1.172 159 E HN 0.091 nan 8.360 nan 0.000 0.404 160 I N 3.346 123.875 120.570 -0.070 0.000 2.396 160 I HA 0.189 4.359 4.170 0.000 0.000 0.289 160 I C 0.832 176.828 176.117 -0.202 0.000 1.056 160 I CA 0.141 61.372 61.300 -0.115 0.000 1.365 160 I CB 0.437 38.393 38.000 -0.072 0.000 1.407 160 I HN 0.701 nan 8.210 nan 0.000 0.509 161 A N 4.766 127.363 122.820 -0.372 0.000 2.169 161 A HA 0.611 4.931 4.320 0.000 0.000 0.210 161 A C 1.009 178.368 177.584 -0.375 0.000 1.168 161 A CA 0.790 52.492 52.037 -0.558 0.000 0.813 161 A CB 0.149 18.272 19.000 -1.463 0.000 0.861 161 A HN 0.868 nan 8.150 nan 0.000 0.481 162 G N -0.577 108.071 108.800 -0.254 0.000 2.336 162 G HA2 0.442 4.402 3.960 0.000 0.000 0.286 162 G HA3 0.442 4.402 3.960 0.000 0.000 0.286 162 G C -1.528 173.327 174.900 -0.076 0.000 1.269 162 G CA -0.202 44.817 45.100 -0.135 0.000 0.873 162 G HN 0.678 nan 8.290 nan 0.000 0.494 163 K N -1.017 119.363 120.400 -0.032 0.000 2.469 163 K HA 0.757 5.077 4.320 0.000 0.000 0.254 163 K C -0.929 175.685 176.600 0.022 0.000 0.939 163 K CA -0.945 55.340 56.287 -0.003 0.000 0.812 163 K CB 2.556 35.057 32.500 0.001 0.000 1.301 163 K HN 0.442 nan 8.250 nan 0.000 0.433 164 V N 2.822 122.759 119.914 0.038 0.000 2.508 164 V HA 0.038 4.158 4.120 0.000 0.000 0.281 164 V C 1.010 177.141 176.094 0.062 0.000 1.041 164 V CA -0.163 62.173 62.300 0.060 0.000 1.016 164 V CB 0.902 32.766 31.823 0.068 0.000 0.984 164 V HN 0.787 nan 8.190 nan 0.000 0.478 165 V N -0.422 119.539 119.914 0.078 0.000 3.604 165 V HA 0.525 4.645 4.120 0.000 0.000 0.277 165 V C 0.192 176.346 176.094 0.100 0.000 1.399 165 V CA 0.394 62.740 62.300 0.077 0.000 1.034 165 V CB 0.689 32.553 31.823 0.069 0.000 0.824 165 V HN 0.782 nan 8.190 nan 0.000 0.439 166 D N -0.899 119.586 120.400 0.143 0.000 2.671 166 D HA 0.521 5.161 4.640 0.000 0.000 0.273 166 D C -1.561 174.875 176.300 0.228 0.000 1.264 166 D CA -0.406 53.692 54.000 0.163 0.000 0.788 166 D CB 2.324 43.223 40.800 0.165 0.000 1.324 166 D HN 0.152 nan 8.370 nan 0.000 0.424 167 I N 0.941 121.634 120.570 0.205 0.000 2.441 167 I HA 0.391 4.561 4.170 0.000 0.000 0.295 167 I C -0.653 175.646 176.117 0.304 0.000 0.994 167 I CA -0.772 60.677 61.300 0.249 0.000 1.144 167 I CB 1.504 39.593 38.000 0.148 0.000 1.314 167 I HN 0.174 nan 8.210 nan 0.000 0.445 168 W N 6.290 127.638 121.300 0.080 0.000 2.391 168 W HA 0.539 5.199 4.660 0.000 0.000 0.311 168 W C -0.308 176.241 176.519 0.050 0.000 1.087 168 W CA -0.749 56.640 57.345 0.074 0.000 1.209 168 W CB 1.392 30.943 29.460 0.152 0.000 1.273 168 W HN 0.143 nan 8.180 nan 0.000 0.482 169 V N 0.577 120.531 119.914 0.067 0.000 2.667 169 V HA 0.471 4.591 4.120 0.000 0.000 0.308 169 V C -0.343 175.715 176.094 -0.061 0.000 1.048 169 V CA -1.020 61.260 62.300 -0.033 0.000 0.928 169 V CB 2.035 33.732 31.823 -0.209 0.000 1.004 169 V HN 0.459 nan 8.190 nan 0.000 0.444 170 D N 2.567 122.956 120.400 -0.018 0.000 2.352 170 D HA 0.323 4.963 4.640 0.000 0.000 0.245 170 D C 1.004 177.274 176.300 -0.049 0.000 1.224 170 D CA 0.085 54.082 54.000 -0.006 0.000 0.879 170 D CB 1.198 42.019 40.800 0.036 0.000 1.057 170 D HN 0.614 nan 8.370 nan 0.000 0.491 171 I N 5.366 125.873 120.570 -0.105 0.000 2.142 171 I HA -0.161 4.009 4.170 0.000 0.000 0.240 171 I C -0.573 175.629 176.117 0.140 0.000 1.078 171 I CA 0.571 61.827 61.300 -0.073 0.000 1.343 171 I CB -1.035 36.883 38.000 -0.137 0.000 1.046 171 I HN 0.399 nan 8.210 nan 0.000 0.405 172 P HA -0.187 nan 4.420 nan 0.000 0.216 172 P C 0.920 178.288 177.300 0.113 0.000 1.153 172 P CA 1.611 64.787 63.100 0.126 0.000 0.858 172 P CB -0.113 31.650 31.700 0.105 0.000 0.789 173 E N -0.798 119.458 120.200 0.094 0.000 2.474 173 E HA 0.041 4.391 4.350 0.000 0.000 0.195 173 E C -0.112 176.545 176.600 0.095 0.000 1.039 173 E CA -0.136 56.312 56.400 0.078 0.000 0.881 173 E CB -0.186 29.547 29.700 0.054 0.000 0.970 173 E HN 0.304 nan 8.360 nan 0.000 0.486 174 Q N 0.345 120.237 119.800 0.153 0.000 2.443 174 Q HA -0.205 4.135 4.340 0.000 0.000 0.337 174 Q C -0.525 175.557 176.000 0.137 0.000 1.401 174 Q CA 0.767 56.703 55.803 0.222 0.000 0.943 174 Q CB -1.317 27.523 28.738 0.169 0.000 1.177 174 Q HN 0.390 nan 8.270 nan 0.000 0.394 175 M N -0.207 119.452 119.600 0.099 0.000 2.446 175 M HA 0.571 5.051 4.480 0.000 0.000 0.294 175 M C -0.639 175.689 176.300 0.047 0.000 1.158 175 M CA -0.490 54.844 55.300 0.057 0.000 0.899 175 M CB 2.094 34.713 32.600 0.031 0.000 1.687 175 M HN 0.269 nan 8.290 nan 0.000 0.455 176 A N 3.187 126.031 122.820 0.040 0.000 2.404 176 A HA 0.381 4.701 4.320 0.000 0.000 0.273 176 A C 0.468 178.052 177.584 -0.001 0.000 1.144 176 A CA -0.028 52.035 52.037 0.044 0.000 0.806 176 A CB 0.184 19.212 19.000 0.046 0.000 1.080 176 A HN 1.019 nan 8.150 nan 0.000 0.509 177 R N 1.252 121.758 120.500 0.011 0.000 2.225 177 R HA 0.263 4.603 4.340 0.000 0.000 0.194 177 R C -0.827 175.212 176.300 -0.436 0.000 0.949 177 R CA 0.686 56.674 56.100 -0.187 0.000 1.088 177 R CB 0.385 30.605 30.300 -0.133 0.000 1.106 177 R HN 0.684 nan 8.270 nan 0.000 0.566 178 F N 0.196 120.193 119.950 0.078 0.000 2.613 178 F HA 0.454 4.981 4.527 0.000 0.000 0.314 178 F C -0.410 175.420 175.800 0.049 0.000 1.075 178 F CA -1.000 57.002 58.000 0.004 0.000 0.945 178 F CB 1.476 40.385 39.000 -0.152 0.000 1.310 178 F HN -0.301 nan 8.300 nan 0.000 0.467 179 L N 1.435 122.785 121.223 0.211 0.000 2.295 179 L HA 0.439 4.779 4.340 0.000 0.000 0.285 179 L C -0.272 176.653 176.870 0.091 0.000 1.035 179 L CA -0.590 54.346 54.840 0.162 0.000 0.806 179 L CB 1.680 43.811 42.059 0.121 0.000 1.214 179 L HN 0.639 nan 8.230 nan 0.000 0.426 180 E N 2.735 123.004 120.200 0.114 0.000 2.167 180 E HA 0.406 4.756 4.350 0.000 0.000 0.284 180 E C -1.426 175.217 176.600 0.072 0.000 1.016 180 E CA -0.563 55.865 56.400 0.047 0.000 0.817 180 E CB 1.484 31.295 29.700 0.184 0.000 1.080 180 E HN 0.309 nan 8.360 nan 0.000 0.397 181 V N 4.568 124.508 119.914 0.043 0.000 2.459 181 V HA 0.232 4.352 4.120 0.000 0.000 0.295 181 V C -0.102 176.014 176.094 0.037 0.000 1.029 181 V CA -0.752 61.581 62.300 0.056 0.000 0.874 181 V CB 1.589 33.468 31.823 0.094 0.000 0.985 181 V HN 0.741 nan 8.190 nan 0.000 0.438 182 E N 4.197 124.413 120.200 0.027 0.000 2.227 182 E HA 0.549 4.899 4.350 0.000 0.000 0.282 182 E C -1.042 175.555 176.600 -0.005 0.000 1.015 182 E CA -0.490 55.918 56.400 0.013 0.000 0.823 182 E CB 1.057 30.766 29.700 0.014 0.000 1.081 182 E HN 0.575 nan 8.360 nan 0.000 0.396 183 L N 3.759 124.978 121.223 -0.006 0.000 2.416 183 L HA 0.283 4.623 4.340 0.000 0.000 0.263 183 L C 1.469 178.325 176.870 -0.023 0.000 1.065 183 L CA -0.712 54.116 54.840 -0.021 0.000 0.798 183 L CB 0.534 42.593 42.059 -0.001 0.000 1.267 183 L HN 0.599 nan 8.230 nan 0.000 0.467 184 K N 0.962 121.343 120.400 -0.032 0.000 2.160 184 K HA -0.219 4.101 4.320 0.000 0.000 0.206 184 K C 1.156 177.747 176.600 -0.015 0.000 1.047 184 K CA 2.094 58.365 56.287 -0.026 0.000 0.930 184 K CB -0.095 32.388 32.500 -0.029 0.000 0.720 184 K HN 0.746 nan 8.250 nan 0.000 0.450 185 D N -2.081 118.312 120.400 -0.011 0.000 2.349 185 D HA 0.120 4.760 4.640 0.000 0.000 0.214 185 D C 1.085 177.380 176.300 -0.007 0.000 1.063 185 D CA 0.597 54.592 54.000 -0.008 0.000 0.847 185 D CB 0.183 40.979 40.800 -0.007 0.000 0.933 185 D HN 0.347 nan 8.370 nan 0.000 0.513 186 G N 0.219 109.015 108.800 -0.007 0.000 2.195 186 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 186 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 186 G C 0.443 175.341 174.900 -0.002 0.000 0.984 186 G CA 0.364 45.462 45.100 -0.003 0.000 0.633 186 G HN 0.800 nan 8.290 nan 0.000 0.525 187 S N 0.014 115.711 115.700 -0.006 0.000 2.669 187 S HA 0.784 5.254 4.470 0.000 0.000 0.270 187 S C 0.253 174.849 174.600 -0.007 0.000 1.225 187 S CA 0.694 58.889 58.200 -0.009 0.000 0.991 187 S CB 1.914 65.103 63.200 -0.018 0.000 0.987 187 S HN 1.621 nan 8.310 nan 0.000 0.552 188 T N -1.017 113.529 114.554 -0.014 0.000 2.930 188 T HA 0.809 5.159 4.350 0.000 0.000 0.290 188 T C -0.792 173.876 174.700 -0.054 0.000 1.052 188 T CA -1.116 60.975 62.100 -0.015 0.000 1.017 188 T CB 1.259 70.129 68.868 0.004 0.000 1.137 188 T HN 0.672 nan 8.240 nan 0.000 0.511 189 R N 0.456 120.920 120.500 -0.060 0.000 2.836 189 R HA 0.581 4.921 4.340 0.000 0.000 0.269 189 R C -1.020 175.180 176.300 -0.168 0.000 1.010 189 R CA -0.932 55.095 56.100 -0.121 0.000 0.930 189 R CB 1.617 31.874 30.300 -0.073 0.000 1.218 189 R HN 0.681 nan 8.270 nan 0.000 0.473 190 L N 2.043 123.099 121.223 -0.277 0.000 2.322 190 L HA 0.584 4.924 4.340 0.000 0.000 0.279 190 L C -0.279 176.539 176.870 -0.086 0.000 1.036 190 L CA -0.805 53.843 54.840 -0.320 0.000 0.807 190 L CB 1.057 42.659 42.059 -0.762 0.000 1.226 190 L HN 0.244 nan 8.230 nan 0.000 0.433 191 L N 4.115 125.387 121.223 0.081 0.000 2.362 191 L HA 0.486 4.826 4.340 0.000 0.000 0.275 191 L C -2.298 174.725 176.870 0.255 0.000 0.998 191 L CA -1.952 52.973 54.840 0.142 0.000 0.820 191 L CB 2.484 44.599 42.059 0.093 0.000 1.270 191 L HN 0.309 nan 8.230 nan 0.000 0.415 192 P HA 0.068 nan 4.420 nan 0.000 0.268 192 P C 0.460 177.689 177.300 -0.118 0.000 1.204 192 P CA -0.358 62.661 63.100 -0.135 0.000 0.768 192 P CB 0.708 32.347 31.700 -0.103 0.000 0.842 193 M N 2.180 121.664 119.600 -0.193 0.000 2.213 193 M HA -0.133 4.347 4.480 0.000 0.000 0.263 193 M C 1.392 177.654 176.300 -0.063 0.000 1.062 193 M CA 1.977 57.225 55.300 -0.087 0.000 1.105 193 M CB -1.251 31.296 32.600 -0.088 0.000 1.385 193 M HN 0.388 nan 8.290 nan 0.000 0.417 194 Q N -0.924 118.821 119.800 -0.091 0.000 2.500 194 Q HA 0.021 4.361 4.340 0.000 0.000 0.213 194 Q C 1.108 177.089 176.000 -0.032 0.000 0.974 194 Q CA 0.837 56.606 55.803 -0.056 0.000 0.918 194 Q CB -0.108 28.591 28.738 -0.065 0.000 0.980 194 Q HN 0.375 nan 8.270 nan 0.000 0.505 195 M N -0.079 119.505 119.600 -0.026 0.000 2.496 195 M HA 0.256 4.736 4.480 0.000 0.000 0.330 195 M C -0.258 176.047 176.300 0.009 0.000 1.133 195 M CA -0.086 55.208 55.300 -0.009 0.000 0.964 195 M CB 0.457 33.048 32.600 -0.015 0.000 1.401 195 M HN -0.002 nan 8.290 nan 0.000 0.520 196 V N -1.180 118.745 119.914 0.019 0.000 3.046 196 V HA 0.834 4.954 4.120 0.000 0.000 0.316 196 V C -0.896 175.230 176.094 0.054 0.000 1.104 196 V CA -0.976 61.350 62.300 0.043 0.000 1.006 196 V CB 2.801 34.655 31.823 0.052 0.000 1.058 196 V HN 0.169 nan 8.190 nan 0.000 0.440 197 K N 1.893 122.343 120.400 0.083 0.000 2.535 197 K HA 0.657 4.977 4.320 0.000 0.000 0.253 197 K C -1.255 175.396 176.600 0.086 0.000 0.953 197 K CA -0.447 55.891 56.287 0.085 0.000 0.863 197 K CB 1.430 33.999 32.500 0.116 0.000 1.111 197 K HN 0.766 nan 8.250 nan 0.000 0.431 198 V N 5.414 125.364 119.914 0.061 0.000 2.488 198 V HA 0.277 4.397 4.120 0.000 0.000 0.277 198 V C 0.115 176.238 176.094 0.049 0.000 1.046 198 V CA -0.202 62.132 62.300 0.056 0.000 0.986 198 V CB 0.923 32.774 31.823 0.046 0.000 0.989 198 V HN 0.759 nan 8.190 nan 0.000 0.475 199 Q N 2.431 122.261 119.800 0.050 0.000 2.572 199 Q HA 0.439 4.779 4.340 0.000 0.000 0.284 199 Q C 1.021 177.040 176.000 0.032 0.000 1.091 199 Q CA -0.731 55.094 55.803 0.036 0.000 0.840 199 Q CB 1.589 30.347 28.738 0.034 0.000 1.433 199 Q HN 0.611 nan 8.270 nan 0.000 0.471 200 S N 1.338 117.052 115.700 0.024 0.000 2.370 200 S HA -0.153 4.317 4.470 0.000 0.000 0.226 200 S C 1.097 175.711 174.600 0.024 0.000 1.033 200 S CA 1.895 60.108 58.200 0.021 0.000 1.011 200 S CB -0.267 62.943 63.200 0.016 0.000 0.852 200 S HN 0.725 nan 8.310 nan 0.000 0.457 201 N N 0.818 119.532 118.700 0.025 0.000 2.170 201 N HA 0.100 4.840 4.740 0.000 0.000 0.222 201 N C 0.141 175.668 175.510 0.030 0.000 1.218 201 N CA -0.258 52.807 53.050 0.024 0.000 0.889 201 N CB 0.388 38.886 38.487 0.018 0.000 1.083 201 N HN 0.498 nan 8.380 nan 0.000 0.520 202 R N -0.730 119.793 120.500 0.040 0.000 2.765 202 R HA 0.322 4.662 4.340 0.000 0.000 0.277 202 R C -2.382 173.959 176.300 0.068 0.000 1.028 202 R CA -0.541 55.590 56.100 0.051 0.000 0.860 202 R CB 0.548 30.883 30.300 0.059 0.000 1.270 202 R HN -0.181 nan 8.270 nan 0.000 0.484 203 V N 2.010 121.969 119.914 0.075 0.000 2.435 203 V HA 0.372 4.492 4.120 0.000 0.000 0.290 203 V C -0.587 175.583 176.094 0.127 0.000 1.030 203 V CA -0.635 61.721 62.300 0.094 0.000 0.881 203 V CB 1.151 33.020 31.823 0.078 0.000 0.983 203 V HN 0.759 nan 8.190 nan 0.000 0.445 204 H N 3.240 122.343 119.070 0.054 0.000 2.459 204 H HA 0.695 5.251 4.556 0.000 0.000 0.332 204 H C -0.972 174.405 175.328 0.081 0.000 1.094 204 H CA -0.420 55.666 56.048 0.063 0.000 1.224 204 H CB 1.776 31.564 29.762 0.044 0.000 1.449 204 H HN 0.403 nan 8.280 nan 0.000 0.484 205 V N 5.834 125.490 119.914 -0.430 0.000 2.325 205 V HA 0.105 4.225 4.120 0.000 0.000 0.280 205 V C 0.634 176.570 176.094 -0.263 0.000 1.016 205 V CA -0.825 61.358 62.300 -0.194 0.000 0.818 205 V CB 1.062 32.899 31.823 0.024 0.000 1.019 205 V HN 0.826 nan 8.190 nan 0.000 0.434 206 N N 3.868 122.520 118.700 -0.081 0.000 2.171 206 N HA -0.065 4.675 4.740 0.000 0.000 0.184 206 N C 1.946 177.452 175.510 -0.007 0.000 1.021 206 N CA 1.603 54.667 53.050 0.022 0.000 0.854 206 N CB 0.087 38.633 38.487 0.099 0.000 0.994 206 N HN 0.770 nan 8.380 nan 0.000 0.426 207 A N 0.141 122.941 122.820 -0.033 0.000 2.019 207 A HA 0.055 4.375 4.320 0.000 0.000 0.219 207 A C 0.734 178.271 177.584 -0.078 0.000 1.164 207 A CA 0.809 52.813 52.037 -0.056 0.000 0.644 207 A CB -0.103 18.856 19.000 -0.069 0.000 0.805 207 A HN 0.223 nan 8.150 nan 0.000 0.449 208 L N -0.281 120.891 121.223 -0.085 0.000 2.370 208 L HA 0.415 4.755 4.340 0.000 0.000 0.266 208 L C 0.073 176.986 176.870 0.073 0.000 1.002 208 L CA -0.787 54.000 54.840 -0.088 0.000 0.818 208 L CB 2.339 44.198 42.059 -0.334 0.000 1.325 208 L HN 0.206 nan 8.230 nan 0.000 0.418 209 S N -0.788 114.979 115.700 0.111 0.000 2.672 209 S HA 0.232 4.702 4.470 0.000 0.000 0.276 209 S C 1.090 175.887 174.600 0.329 0.000 1.207 209 S CA -0.093 58.213 58.200 0.176 0.000 1.002 209 S CB 1.654 64.917 63.200 0.105 0.000 0.998 209 S HN 0.751 nan 8.310 nan 0.000 0.542 210 S N 0.783 116.620 115.700 0.228 0.000 2.370 210 S HA -0.228 4.242 4.470 0.000 0.000 0.226 210 S C 1.386 176.115 174.600 0.215 0.000 1.033 210 S CA 1.373 59.659 58.200 0.143 0.000 1.011 210 S CB -1.072 62.113 63.200 -0.026 0.000 0.852 210 S HN 0.912 nan 8.310 nan 0.000 0.457 211 D N 1.618 122.114 120.400 0.160 0.000 2.350 211 D HA -0.071 4.569 4.640 0.000 0.000 0.216 211 D C 1.612 178.021 176.300 0.182 0.000 0.968 211 D CA 0.524 54.606 54.000 0.138 0.000 0.894 211 D CB -0.436 40.417 40.800 0.089 0.000 0.909 211 D HN 0.491 nan 8.370 nan 0.000 0.520 212 L N -1.039 120.328 121.223 0.240 0.000 2.592 212 L HA 0.158 4.498 4.340 0.000 0.000 0.227 212 L C 1.518 178.525 176.870 0.229 0.000 1.127 212 L CA -0.251 54.712 54.840 0.205 0.000 0.884 212 L CB -0.165 41.964 42.059 0.117 0.000 1.065 212 L HN -0.174 nan 8.230 nan 0.000 0.457 213 F N 0.553 120.552 119.950 0.082 0.000 2.186 213 F HA -0.127 4.400 4.527 0.000 0.000 0.299 213 F C 2.569 178.365 175.800 -0.006 0.000 1.090 213 F CA 1.184 59.214 58.000 0.049 0.000 1.307 213 F CB -0.476 38.534 39.000 0.018 0.000 1.019 213 F HN 0.055 nan 8.300 nan 0.000 0.489 214 A N -0.126 122.798 122.820 0.173 0.000 2.019 214 A HA -0.023 4.297 4.320 0.000 0.000 0.219 214 A C 2.453 180.017 177.584 -0.035 0.000 1.164 214 A CA 1.565 53.634 52.037 0.054 0.000 0.644 214 A CB -1.437 17.592 19.000 0.048 0.000 0.805 214 A HN 0.382 nan 8.150 nan 0.000 0.449 215 G N -0.552 108.225 108.800 -0.038 0.000 2.813 215 G HA2 0.226 4.186 3.960 0.000 0.000 0.209 215 G HA3 0.226 4.186 3.960 0.000 0.000 0.209 215 G C 0.584 175.109 174.900 -0.625 0.000 1.150 215 G CA -0.227 44.777 45.100 -0.160 0.000 0.785 215 G HN 0.470 nan 8.290 nan 0.000 0.535 216 I N 2.099 122.271 120.570 -0.662 0.000 2.821 216 I HA 0.044 4.214 4.170 0.000 0.000 0.294 216 I C -1.908 173.896 176.117 -0.523 0.000 1.210 216 I CA -1.380 59.430 61.300 -0.816 0.000 1.430 216 I CB 0.672 38.442 38.000 -0.383 0.000 1.356 216 I HN -0.066 nan 8.210 nan 0.000 0.563 217 P HA -0.004 nan 4.420 nan 0.000 0.262 217 P C -0.180 176.950 177.300 -0.283 0.000 1.182 217 P CA -0.014 62.878 63.100 -0.347 0.000 0.761 217 P CB 0.316 31.810 31.700 -0.344 0.000 0.795 218 T N 1.105 115.522 114.554 -0.228 0.000 2.874 218 T HA 0.607 4.957 4.350 0.000 0.000 0.281 218 T C 0.546 175.127 174.700 -0.198 0.000 0.994 218 T CA -0.805 61.177 62.100 -0.196 0.000 1.015 218 T CB 0.446 69.227 68.868 -0.144 0.000 1.028 218 T HN 0.324 nan 8.240 nan 0.000 0.523 219 I N -0.908 119.551 120.570 -0.185 0.000 2.676 219 I HA 0.515 4.685 4.170 0.000 0.000 0.309 219 I C 1.154 177.208 176.117 -0.105 0.000 0.990 219 I CA -1.305 59.895 61.300 -0.166 0.000 1.168 219 I CB 1.787 39.666 38.000 -0.202 0.000 1.343 219 I HN 0.867 nan 8.210 nan 0.000 0.482 220 K N 2.166 122.517 120.400 -0.082 0.000 2.323 220 K HA 0.130 4.450 4.320 0.000 0.000 0.197 220 K C 0.550 177.133 176.600 -0.030 0.000 1.043 220 K CA 0.318 56.571 56.287 -0.056 0.000 0.997 220 K CB 0.240 32.707 32.500 -0.056 0.000 0.807 220 K HN 0.660 nan 8.250 nan 0.000 0.497 221 S N 1.232 116.925 115.700 -0.013 0.000 2.513 221 S HA 0.367 4.837 4.470 0.000 0.000 0.299 221 S C -2.154 172.480 174.600 0.055 0.000 1.087 221 S CA -1.689 56.520 58.200 0.014 0.000 1.012 221 S CB 1.909 65.118 63.200 0.016 0.000 1.044 221 S HN 0.002 nan 8.310 nan 0.000 0.485 222 P HA 0.073 nan 4.420 nan 0.000 0.233 222 P C 0.835 178.250 177.300 0.192 0.000 1.167 222 P CA 0.766 63.938 63.100 0.120 0.000 0.770 222 P CB -0.229 31.511 31.700 0.067 0.000 0.837 223 T N -3.246 111.367 114.554 0.099 0.000 3.129 223 T HA 0.256 4.606 4.350 0.000 0.000 0.267 223 T C 0.259 174.944 174.700 -0.026 0.000 1.018 223 T CA -0.432 61.643 62.100 -0.042 0.000 0.903 223 T CB -0.193 68.617 68.868 -0.096 0.000 1.067 223 T HN 0.322 nan 8.240 nan 0.000 0.549 224 E N 0.070 120.389 120.200 0.199 0.000 2.412 224 E HA 0.604 4.954 4.350 0.000 0.000 0.279 224 E C -1.635 175.121 176.600 0.260 0.000 0.984 224 E CA -1.357 55.179 56.400 0.227 0.000 0.788 224 E CB 2.043 31.792 29.700 0.081 0.000 1.277 224 E HN 0.070 nan 8.360 nan 0.000 0.455 225 V N -0.554 119.481 119.914 0.201 0.000 2.680 225 V HA 0.668 4.788 4.120 0.000 0.000 0.309 225 V C 0.244 176.342 176.094 0.008 0.000 1.052 225 V CA -0.521 61.783 62.300 0.006 0.000 0.908 225 V CB 1.112 32.856 31.823 -0.131 0.000 1.001 225 V HN 0.917 nan 8.190 nan 0.000 0.431 226 T N 0.591 115.125 114.554 -0.034 0.000 2.927 226 T HA 0.590 4.940 4.350 0.000 0.000 0.281 226 T C 1.034 175.725 174.700 -0.015 0.000 0.998 226 T CA -0.671 61.420 62.100 -0.016 0.000 1.019 226 T CB 1.330 70.181 68.868 -0.028 0.000 1.061 226 T HN 0.456 nan 8.240 nan 0.000 0.518 227 L N 0.605 121.833 121.223 0.009 0.000 2.046 227 L HA -0.013 4.327 4.340 0.000 0.000 0.208 227 L C 2.570 179.448 176.870 0.014 0.000 1.077 227 L CA 0.933 55.788 54.840 0.025 0.000 0.747 227 L CB -0.760 41.320 42.059 0.035 0.000 0.896 227 L HN 0.602 nan 8.230 nan 0.000 0.432 228 L N 0.140 121.359 121.223 -0.006 0.000 2.012 228 L HA -0.227 4.113 4.340 0.000 0.000 0.210 228 L C 2.399 179.197 176.870 -0.120 0.000 1.073 228 L CA 1.827 56.647 54.840 -0.034 0.000 0.748 228 L CB -0.443 41.584 42.059 -0.053 0.000 0.891 228 L HN 0.205 nan 8.230 nan 0.000 0.431 229 E N -0.632 119.487 120.200 -0.135 0.000 2.110 229 E HA -0.231 4.119 4.350 0.000 0.000 0.193 229 E C 2.056 178.557 176.600 -0.164 0.000 0.988 229 E CA 1.462 57.747 56.400 -0.191 0.000 0.804 229 E CB -0.127 29.457 29.700 -0.194 0.000 0.745 229 E HN 0.626 nan 8.360 nan 0.000 0.458 230 E N 0.650 120.798 120.200 -0.087 0.000 2.077 230 E HA -0.197 4.153 4.350 0.000 0.000 0.193 230 E C 1.620 178.248 176.600 0.047 0.000 0.989 230 E CA 1.140 57.543 56.400 0.006 0.000 0.800 230 E CB -0.032 29.736 29.700 0.113 0.000 0.746 230 E HN 0.178 nan 8.360 nan 0.000 0.452 231 D N 0.521 120.945 120.400 0.039 0.000 2.117 231 D HA -0.106 4.535 4.640 0.000 0.000 0.198 231 D C 1.739 178.095 176.300 0.092 0.000 0.982 231 D CA 1.090 55.150 54.000 0.100 0.000 0.828 231 D CB 0.127 41.025 40.800 0.164 0.000 0.967 231 D HN -0.006 nan 8.370 nan 0.000 0.464 232 K N -0.192 120.156 120.400 -0.086 0.000 2.057 232 K HA -0.072 4.248 4.320 0.000 0.000 0.207 232 K C 2.167 178.725 176.600 -0.070 0.000 1.049 232 K CA 0.764 56.913 56.287 -0.231 0.000 0.931 232 K CB -0.047 32.117 32.500 -0.561 0.000 0.714 232 K HN 0.199 nan 8.250 nan 0.000 0.440 233 I N 0.712 121.231 120.570 -0.084 0.000 2.142 233 I HA -0.356 3.814 4.170 0.000 0.000 0.240 233 I C 2.416 178.584 176.117 0.085 0.000 1.078 233 I CA 1.080 62.357 61.300 -0.038 0.000 1.343 233 I CB -0.379 37.556 38.000 -0.108 0.000 1.046 233 I HN 0.240 nan 8.210 nan 0.000 0.405 234 C N 0.917 120.284 119.300 0.112 0.000 2.425 234 C HA -0.084 4.376 4.460 0.000 0.000 0.277 234 C C 2.959 178.018 174.990 0.116 0.000 1.280 234 C CA 0.869 59.958 59.018 0.118 0.000 1.744 234 C CB -1.837 25.969 27.740 0.111 0.000 1.989 234 C HN 0.693 nan 8.230 nan 0.000 0.491 235 G N -1.103 107.787 108.800 0.150 0.000 2.421 235 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 235 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 235 G C 1.406 176.409 174.900 0.171 0.000 1.171 235 G CA 1.030 46.234 45.100 0.173 0.000 0.775 235 G HN 0.597 nan 8.290 nan 0.000 0.543 236 Y N 1.224 121.563 120.300 0.065 0.000 2.145 236 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 236 Y C 2.850 178.750 175.900 0.001 0.000 1.145 236 Y CA 2.183 60.305 58.100 0.037 0.000 1.148 236 Y CB -0.308 38.146 38.460 -0.010 0.000 0.981 236 Y HN 0.104 nan 8.280 nan 0.000 0.507 237 V N 0.279 120.284 119.914 0.153 0.000 2.427 237 V HA -0.152 3.968 4.120 0.000 0.000 0.248 237 V C 2.190 178.251 176.094 -0.054 0.000 1.051 237 V CA 1.972 64.279 62.300 0.010 0.000 1.048 237 V CB -1.349 30.486 31.823 0.019 0.000 0.666 237 V HN 0.451 nan 8.190 nan 0.000 0.456 238 A N 0.833 123.644 122.820 -0.015 0.000 1.972 238 A HA 0.049 4.369 4.320 0.000 0.000 0.219 238 A C 2.415 179.964 177.584 -0.057 0.000 1.169 238 A CA 1.757 53.777 52.037 -0.029 0.000 0.635 238 A CB -1.550 17.449 19.000 -0.003 0.000 0.810 238 A HN 0.812 nan 8.150 nan 0.000 0.446 239 G N -0.438 108.331 108.800 -0.052 0.000 2.450 239 G HA2 -0.010 3.950 3.960 0.000 0.000 0.220 239 G HA3 -0.010 3.950 3.960 0.000 0.000 0.220 239 G C 1.444 176.299 174.900 -0.076 0.000 1.130 239 G CA 1.176 46.255 45.100 -0.036 0.000 0.760 239 G HN 0.709 nan 8.290 nan 0.000 0.557 240 G N 0.839 109.555 108.800 -0.140 0.000 2.448 240 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 240 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 240 G C 1.742 176.585 174.900 -0.095 0.000 1.127 240 G CA 0.635 45.664 45.100 -0.118 0.000 0.766 240 G HN 0.450 nan 8.290 nan 0.000 0.552 241 L N -0.526 120.634 121.223 -0.105 0.000 2.013 241 L HA -0.139 4.201 4.340 0.000 0.000 0.212 241 L C 2.870 179.656 176.870 -0.140 0.000 1.073 241 L CA 1.801 56.582 54.840 -0.098 0.000 0.753 241 L CB -0.331 41.675 42.059 -0.087 0.000 0.890 241 L HN 0.302 nan 8.230 nan 0.000 0.432 242 M N -1.713 117.737 119.600 -0.249 0.000 2.134 242 M HA -0.159 4.321 4.480 0.000 0.000 0.262 242 M C 2.057 178.173 176.300 -0.308 0.000 1.076 242 M CA 1.689 56.761 55.300 -0.380 0.000 1.143 242 M CB 0.058 32.226 32.600 -0.721 0.000 1.346 242 M HN 0.068 nan 8.290 nan 0.000 0.421 243 Y N -0.647 119.615 120.300 -0.062 0.000 2.517 243 Y HA 0.296 4.846 4.550 0.000 0.000 0.281 243 Y C 2.291 178.155 175.900 -0.059 0.000 1.125 243 Y CA 0.604 58.667 58.100 -0.061 0.000 1.283 243 Y CB -0.704 37.708 38.460 -0.080 0.000 1.042 243 Y HN 0.306 nan 8.280 nan 0.000 0.547 244 A N -0.117 122.734 122.820 0.051 0.000 2.132 244 A HA 0.233 4.553 4.320 0.000 0.000 0.213 244 A C 2.389 179.985 177.584 0.021 0.000 1.154 244 A CA 0.842 52.893 52.037 0.025 0.000 0.753 244 A CB -0.813 18.183 19.000 -0.008 0.000 0.826 244 A HN 0.297 nan 8.150 nan 0.000 0.469 245 A N 1.314 124.137 122.820 0.004 0.000 1.969 245 A HA -0.215 4.106 4.320 0.000 0.000 0.223 245 A C 0.286 177.879 177.584 0.015 0.000 1.218 245 A CA 2.318 54.356 52.037 0.001 0.000 0.667 245 A CB -1.976 17.013 19.000 -0.017 0.000 0.826 245 A HN 0.451 nan 8.150 nan 0.000 0.472 246 P HA -0.234 nan 4.420 nan 0.000 0.220 246 P C 1.062 178.379 177.300 0.028 0.000 1.155 246 P CA 2.054 65.170 63.100 0.026 0.000 0.880 246 P CB -0.073 31.647 31.700 0.033 0.000 0.790 247 K N -1.498 118.922 120.400 0.032 0.000 2.334 247 K HA 0.063 4.383 4.320 0.000 0.000 0.195 247 K C 1.152 177.776 176.600 0.041 0.000 1.045 247 K CA 0.000 56.309 56.287 0.037 0.000 1.004 247 K CB -0.172 32.355 32.500 0.045 0.000 0.837 247 K HN 0.141 nan 8.250 nan 0.000 0.510 248 R N 2.868 123.391 120.500 0.038 0.000 2.698 248 R HA -0.063 4.277 4.340 0.000 0.000 0.266 248 R C -0.511 175.814 176.300 0.041 0.000 1.026 248 R CA 0.708 56.834 56.100 0.044 0.000 1.102 248 R CB 0.286 30.605 30.300 0.033 0.000 0.978 248 R HN 0.130 nan 8.270 nan 0.000 0.436 249 K N 2.336 122.766 120.400 0.051 0.000 2.670 249 K HA 0.232 4.552 4.320 0.000 0.000 0.274 249 K C -1.241 175.382 176.600 0.038 0.000 1.068 249 K CA -0.810 55.501 56.287 0.040 0.000 0.967 249 K CB 1.159 33.681 32.500 0.037 0.000 1.297 249 K HN 0.759 nan 8.250 nan 0.000 0.477 250 S N 0.000 115.716 115.700 0.026 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.208 58.200 0.014 0.000 1.107 250 S CB 0.000 63.206 63.200 0.011 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517