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 1sr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIDPIELYR YPEKWIKDRD AEKKVRSGLY ILTEDGYLRR GITTGTTASA DATA SEQUENCE AAVAAIASLK EKVEKVKVST PAGVDVEVEV EAEKGFARVR KFSGDHEFDV DATA SEQUENCE TNGIIFEAEV CETSGIFFGR GVGVKAGEKA VSRSAKLQIL ENFIKASREF DATA SEQUENCE NFSGGVRISV PDGEEVAKKT GNEKVGIKGG ISILGTTGFV EPWCKKLVET DATA SEQUENCE KLKIAMQYHR IAITTGRKAW LYARKKFPEY QPFVFGVHID EALKHPGEKI DATA SEQUENCE IVGFPGLLKI WAGSRDRIEE RAREEGVRVV VI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 L N 2.200 123.501 121.223 0.131 0.000 2.276 2 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 2 L C -1.709 175.322 176.870 0.268 0.000 1.024 2 L CA -0.352 54.600 54.840 0.186 0.000 0.826 2 L CB 1.163 43.344 42.059 0.204 0.000 1.211 2 L HN 0.629 nan 8.230 nan 0.000 0.422 3 I N 3.743 124.428 120.570 0.192 0.000 2.412 3 I HA 0.278 4.448 4.170 -0.000 0.000 0.296 3 I C -0.073 176.111 176.117 0.112 0.000 0.987 3 I CA -0.480 60.901 61.300 0.135 0.000 1.180 3 I CB 1.610 39.646 38.000 0.060 0.000 1.340 3 I HN 0.558 nan 8.210 nan 0.000 0.455 4 D N 7.955 128.338 120.400 -0.028 0.000 2.450 4 D HA 0.090 4.729 4.640 -0.000 0.000 0.247 4 D C -1.452 174.739 176.300 -0.182 0.000 1.162 4 D CA -0.976 52.958 54.000 -0.109 0.000 0.879 4 D CB 1.106 41.505 40.800 -0.669 0.000 1.163 4 D HN 0.305 nan 8.370 nan 0.000 0.472 5 P HA -0.090 nan 4.420 nan 0.000 0.226 5 P C 0.934 178.114 177.300 -0.200 0.000 1.153 5 P CA 0.986 64.006 63.100 -0.133 0.000 0.777 5 P CB 0.361 31.998 31.700 -0.106 0.000 0.794 6 I N -0.507 119.874 120.570 -0.316 0.000 2.900 6 I HA 0.064 4.234 4.170 -0.000 0.000 0.251 6 I C 2.455 178.270 176.117 -0.503 0.000 1.102 6 I CA 0.529 61.601 61.300 -0.380 0.000 1.457 6 I CB -0.247 37.484 38.000 -0.449 0.000 1.285 6 I HN -0.161 nan 8.210 nan 0.000 0.459 7 E N 0.576 120.427 120.200 -0.583 0.000 2.478 7 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 7 E C 0.460 176.866 176.600 -0.322 0.000 1.045 7 E CA 0.121 56.150 56.400 -0.620 0.000 0.868 7 E CB 0.465 29.844 29.700 -0.534 0.000 0.885 7 E HN 0.197 nan 8.360 nan 0.000 0.505 8 L N -1.013 119.984 121.223 -0.377 0.000 4.696 8 L HA -0.282 4.058 4.340 -0.000 0.000 0.425 8 L C -0.241 176.519 176.870 -0.183 0.000 1.115 8 L CA 1.245 55.973 54.840 -0.186 0.000 0.996 8 L CB -2.874 39.219 42.059 0.057 0.000 2.077 8 L HN 0.291 nan 8.230 nan 0.000 0.792 9 Y N -1.220 119.026 120.300 -0.089 0.000 2.295 9 Y HA 0.635 5.185 4.550 -0.001 0.000 0.331 9 Y C 1.063 176.948 175.900 -0.024 0.000 1.311 9 Y CA -1.594 56.478 58.100 -0.046 0.000 1.430 9 Y CB 0.256 38.749 38.460 0.056 0.000 1.339 9 Y HN 0.185 nan 8.280 nan 0.000 0.552 10 R N 0.704 121.442 120.500 0.396 0.000 2.486 10 R HA 0.388 4.728 4.340 -0.000 0.000 0.286 10 R C -1.815 174.505 176.300 0.034 0.000 0.999 10 R CA -0.674 55.543 56.100 0.195 0.000 0.993 10 R CB 0.588 30.986 30.300 0.164 0.000 1.084 10 R HN 0.832 nan 8.270 nan 0.000 0.487 11 Y N 3.173 123.546 120.300 0.120 0.000 2.323 11 Y HA 0.303 4.852 4.550 -0.001 0.000 0.331 11 Y C -1.751 174.011 175.900 -0.230 0.000 1.092 11 Y CA -2.361 55.717 58.100 -0.037 0.000 1.150 11 Y CB 1.469 39.993 38.460 0.106 0.000 1.200 11 Y HN 0.543 nan 8.280 nan 0.000 0.472 12 P HA -0.095 nan 4.420 nan 0.000 0.260 12 P C 0.623 177.793 177.300 -0.217 0.000 1.185 12 P CA 0.468 63.235 63.100 -0.554 0.000 0.763 12 P CB 0.568 31.468 31.700 -1.334 0.000 0.776 13 E N 4.455 124.602 120.200 -0.088 0.000 2.267 13 E HA -0.253 4.096 4.350 -0.000 0.000 0.197 13 E C 1.139 177.774 176.600 0.057 0.000 0.998 13 E CA 1.151 57.557 56.400 0.009 0.000 0.830 13 E CB 0.123 29.826 29.700 0.005 0.000 0.751 13 E HN 0.456 nan 8.360 nan 0.000 0.491 14 K N -1.003 119.436 120.400 0.065 0.000 2.486 14 K HA -0.081 4.239 4.320 -0.000 0.000 0.194 14 K C 1.067 177.862 176.600 0.324 0.000 1.033 14 K CA 0.417 56.800 56.287 0.160 0.000 1.004 14 K CB 0.017 32.611 32.500 0.157 0.000 0.798 14 K HN 0.131 nan 8.250 nan 0.000 0.495 15 W N 1.830 123.134 121.300 0.006 0.000 2.812 15 W HA 0.311 4.970 4.660 -0.001 0.000 0.263 15 W C 0.409 176.891 176.519 -0.062 0.000 1.284 15 W CA -0.681 56.648 57.345 -0.026 0.000 1.430 15 W CB 0.032 29.495 29.460 0.006 0.000 1.088 15 W HN -0.130 nan 8.180 nan 0.000 0.623 16 I N 3.379 124.067 120.570 0.197 0.000 2.329 16 I HA 0.089 4.259 4.170 -0.000 0.000 0.295 16 I C 0.317 176.474 176.117 0.066 0.000 1.109 16 I CA 0.185 61.543 61.300 0.097 0.000 1.297 16 I CB -0.434 37.619 38.000 0.088 0.000 1.433 16 I HN -0.134 nan 8.210 nan 0.000 0.509 17 K N 4.256 124.678 120.400 0.038 0.000 2.701 17 K HA 0.688 5.007 4.320 -0.000 0.000 0.212 17 K C -1.515 175.102 176.600 0.028 0.000 1.035 17 K CA -0.699 55.604 56.287 0.027 0.000 1.048 17 K CB 1.429 33.936 32.500 0.012 0.000 1.234 17 K HN 0.397 nan 8.250 nan 0.000 0.540 18 D N -0.084 120.340 120.400 0.039 0.000 2.720 18 D HA 0.128 4.767 4.640 -0.000 0.000 0.230 18 D C 0.300 176.621 176.300 0.035 0.000 1.057 18 D CA -0.236 53.792 54.000 0.046 0.000 0.793 18 D CB 1.160 42.021 40.800 0.102 0.000 2.805 18 D HN 0.370 nan 8.370 nan 0.000 0.464 19 R N 1.588 122.098 120.500 0.017 0.000 2.275 19 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 19 R C 1.291 177.588 176.300 -0.005 0.000 0.989 19 R CA 1.619 57.724 56.100 0.008 0.000 1.016 19 R CB -0.445 29.856 30.300 0.002 0.000 0.918 19 R HN 0.482 nan 8.270 nan 0.000 0.473 20 D N -0.781 119.610 120.400 -0.015 0.000 2.354 20 D HA 0.219 4.859 4.640 -0.000 0.000 0.209 20 D C 2.069 178.323 176.300 -0.077 0.000 1.015 20 D CA 0.863 54.826 54.000 -0.063 0.000 0.867 20 D CB 0.241 40.982 40.800 -0.097 0.000 0.933 20 D HN 0.378 nan 8.370 nan 0.000 0.520 21 A N 0.622 123.454 122.820 0.020 0.000 1.948 21 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 21 A C 2.091 179.687 177.584 0.019 0.000 1.177 21 A CA 1.818 53.914 52.037 0.099 0.000 0.636 21 A CB -0.616 18.467 19.000 0.139 0.000 0.815 21 A HN 0.418 nan 8.150 nan 0.000 0.449 22 E N -0.569 119.632 120.200 0.002 0.000 2.158 22 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 22 E C 2.033 178.623 176.600 -0.016 0.000 0.982 22 E CA 0.989 57.391 56.400 0.004 0.000 0.823 22 E CB -0.110 29.600 29.700 0.018 0.000 0.766 22 E HN 0.627 nan 8.360 nan 0.000 0.468 23 K N 0.734 121.106 120.400 -0.046 0.000 2.057 23 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 23 K C 2.006 178.564 176.600 -0.069 0.000 1.050 23 K CA 1.432 57.688 56.287 -0.052 0.000 0.935 23 K CB 0.154 32.611 32.500 -0.071 0.000 0.715 23 K HN -0.011 nan 8.250 nan 0.000 0.439 24 K N -0.015 120.278 120.400 -0.178 0.000 2.025 24 K HA -0.082 4.237 4.320 -0.000 0.000 0.207 24 K C 2.044 178.665 176.600 0.036 0.000 1.049 24 K CA 1.295 57.431 56.287 -0.250 0.000 0.933 24 K CB -0.100 31.866 32.500 -0.891 0.000 0.714 24 K HN -0.054 nan 8.250 nan 0.000 0.438 25 V N 1.598 121.515 119.914 0.005 0.000 2.295 25 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 25 V C 2.360 178.485 176.094 0.051 0.000 1.049 25 V CA 1.850 64.181 62.300 0.052 0.000 1.024 25 V CB -0.434 31.385 31.823 -0.006 0.000 0.648 25 V HN 0.253 nan 8.190 nan 0.000 0.447 26 R N 1.303 121.823 120.500 0.034 0.000 2.249 26 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 26 R C 2.227 178.543 176.300 0.027 0.000 1.121 26 R CA 1.580 57.696 56.100 0.026 0.000 0.997 26 R CB -0.587 29.727 30.300 0.024 0.000 0.867 26 R HN 0.670 nan 8.270 nan 0.000 0.465 27 S N -1.731 114.003 115.700 0.057 0.000 2.527 27 S HA 0.136 4.606 4.470 -0.000 0.000 0.222 27 S C 1.594 176.237 174.600 0.071 0.000 0.985 27 S CA 0.414 58.673 58.200 0.098 0.000 0.921 27 S CB 0.019 63.316 63.200 0.161 0.000 0.772 27 S HN 0.568 nan 8.310 nan 0.000 0.529 28 G N 1.220 109.972 108.800 -0.080 0.000 2.212 28 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.266 28 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.266 28 G C 0.605 175.322 174.900 -0.306 0.000 0.978 28 G CA 0.609 45.438 45.100 -0.450 0.000 0.632 28 G HN 0.566 nan 8.290 nan 0.000 0.537 29 L N -0.960 120.273 121.223 0.017 0.000 2.567 29 L HA 0.380 4.719 4.340 -0.000 0.000 0.225 29 L C 0.422 177.060 176.870 -0.388 0.000 1.119 29 L CA 0.170 54.972 54.840 -0.063 0.000 0.871 29 L CB 0.134 42.168 42.059 -0.041 0.000 1.036 29 L HN 0.279 nan 8.230 nan 0.000 0.459 30 Y N -0.686 119.616 120.300 0.003 0.000 2.442 30 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 30 Y C -0.191 175.770 175.900 0.102 0.000 0.976 30 Y CA -0.862 57.260 58.100 0.035 0.000 1.040 30 Y CB 1.693 40.114 38.460 -0.065 0.000 1.228 30 Y HN -0.215 nan 8.280 nan 0.000 0.451 31 I N 4.881 125.631 120.570 0.300 0.000 2.359 31 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 31 I C -0.774 175.539 176.117 0.327 0.000 1.018 31 I CA -0.852 60.658 61.300 0.349 0.000 1.173 31 I CB 1.101 39.264 38.000 0.272 0.000 1.326 31 I HN 0.395 nan 8.210 nan 0.000 0.462 32 L N 8.105 129.410 121.223 0.137 0.000 2.453 32 L HA 0.310 4.649 4.340 -0.000 0.000 0.272 32 L C 0.549 177.537 176.870 0.197 0.000 1.182 32 L CA 0.794 55.614 54.840 -0.034 0.000 0.858 32 L CB 0.871 42.710 42.059 -0.367 0.000 1.120 32 L HN 0.748 nan 8.230 nan 0.000 0.474 33 T N -0.057 114.434 114.554 -0.105 0.000 2.905 33 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 33 T C 0.774 174.934 174.700 -0.900 0.000 1.031 33 T CA -0.145 61.752 62.100 -0.338 0.000 1.002 33 T CB 0.861 69.562 68.868 -0.279 0.000 1.200 33 T HN 0.715 nan 8.240 nan 0.000 0.560 34 E N 0.592 119.869 120.200 -1.537 0.000 2.118 34 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 34 E C -0.169 175.984 176.600 -0.745 0.000 0.992 34 E CA 1.659 57.090 56.400 -1.614 0.000 0.804 34 E CB -0.015 29.051 29.700 -1.056 0.000 0.741 34 E HN 0.784 nan 8.360 nan 0.000 0.458 35 D N -1.375 118.721 120.400 -0.505 0.000 2.656 35 D HA 0.386 5.025 4.640 -0.000 0.000 0.303 35 D C 0.164 176.307 176.300 -0.261 0.000 1.199 35 D CA 0.069 53.881 54.000 -0.313 0.000 0.797 35 D CB 0.591 41.260 40.800 -0.218 0.000 1.170 35 D HN 0.241 nan 8.370 nan 0.000 0.509 36 G N -0.254 108.340 108.800 -0.344 0.000 2.280 36 G HA2 0.136 4.096 3.960 -0.000 0.000 0.277 36 G HA3 0.136 4.096 3.960 -0.000 0.000 0.277 36 G C -1.802 172.809 174.900 -0.481 0.000 1.288 36 G CA -1.065 43.850 45.100 -0.308 0.000 1.075 36 G HN 0.155 nan 8.290 nan 0.000 0.480 37 Y N -0.976 119.327 120.300 0.005 0.000 2.545 37 Y HA 0.786 5.335 4.550 -0.001 0.000 0.348 37 Y C 0.334 176.285 175.900 0.085 0.000 1.002 37 Y CA -0.861 57.283 58.100 0.073 0.000 1.039 37 Y CB 2.246 40.803 38.460 0.161 0.000 1.271 37 Y HN 0.547 nan 8.280 nan 0.000 0.467 38 L N 2.664 124.047 121.223 0.266 0.000 2.346 38 L HA 0.616 4.956 4.340 -0.000 0.000 0.276 38 L C -0.668 176.266 176.870 0.107 0.000 1.006 38 L CA -0.895 54.028 54.840 0.138 0.000 0.817 38 L CB 1.795 43.898 42.059 0.073 0.000 1.272 38 L HN 0.571 nan 8.230 nan 0.000 0.421 39 R N 3.119 123.630 120.500 0.018 0.000 2.265 39 R HA 0.433 4.772 4.340 -0.000 0.000 0.319 39 R C -0.509 175.756 176.300 -0.059 0.000 1.006 39 R CA -0.662 55.360 56.100 -0.131 0.000 0.880 39 R CB 1.153 31.371 30.300 -0.136 0.000 1.077 39 R HN 0.458 nan 8.270 nan 0.000 0.454 40 R N 0.945 121.398 120.500 -0.078 0.000 2.560 40 R HA 0.330 4.670 4.340 -0.000 0.000 0.270 40 R C 0.492 176.889 176.300 0.161 0.000 1.074 40 R CA -0.282 55.836 56.100 0.030 0.000 1.140 40 R CB 1.331 31.659 30.300 0.046 0.000 1.073 40 R HN 0.746 nan 8.270 nan 0.000 0.527 41 G N 0.774 109.647 108.800 0.121 0.000 2.753 41 G HA2 0.592 4.552 3.960 -0.000 0.000 0.285 41 G HA3 0.592 4.552 3.960 -0.000 0.000 0.285 41 G C -0.421 174.288 174.900 -0.317 0.000 1.344 41 G CA -0.832 44.266 45.100 -0.003 0.000 1.050 41 G HN 0.594 nan 8.290 nan 0.000 0.532 42 I N -1.450 118.641 120.570 -0.798 0.000 2.530 42 I HA 0.608 4.778 4.170 -0.000 0.000 0.297 42 I C 0.493 176.309 176.117 -0.502 0.000 1.011 42 I CA -0.877 60.003 61.300 -0.701 0.000 1.107 42 I CB 2.081 39.556 38.000 -0.875 0.000 1.285 42 I HN 0.574 nan 8.210 nan 0.000 0.436 43 T N 0.186 114.504 114.554 -0.394 0.000 2.788 43 T HA 0.145 4.494 4.350 -0.000 0.000 0.287 43 T C 1.425 175.918 174.700 -0.345 0.000 1.007 43 T CA 0.157 62.083 62.100 -0.291 0.000 1.005 43 T CB 0.892 69.628 68.868 -0.220 0.000 1.012 43 T HN 0.850 nan 8.240 nan 0.000 0.530 44 T N -1.686 112.711 114.554 -0.262 0.000 2.833 44 T HA 0.005 4.354 4.350 -0.000 0.000 0.269 44 T C 2.256 176.672 174.700 -0.473 0.000 1.054 44 T CA 1.078 62.976 62.100 -0.338 0.000 1.135 44 T CB -1.207 67.677 68.868 0.027 0.000 0.869 44 T HN 0.820 nan 8.240 nan 0.000 0.466 45 G N 1.198 109.829 108.800 -0.281 0.000 2.402 45 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 45 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 45 G C 1.693 176.422 174.900 -0.284 0.000 1.162 45 G CA 1.220 46.184 45.100 -0.227 0.000 0.777 45 G HN 0.516 nan 8.290 nan 0.000 0.539 46 T N 0.781 115.132 114.554 -0.338 0.000 2.904 46 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 46 T C 2.644 177.112 174.700 -0.387 0.000 1.059 46 T CA 1.625 63.515 62.100 -0.350 0.000 1.137 46 T CB -0.301 68.309 68.868 -0.430 0.000 0.879 46 T HN 0.269 nan 8.240 nan 0.000 0.467 47 T N 1.923 116.160 114.554 -0.527 0.000 2.821 47 T HA 0.047 4.396 4.350 -0.000 0.000 0.267 47 T C 2.410 176.745 174.700 -0.609 0.000 1.046 47 T CA 1.017 62.764 62.100 -0.588 0.000 1.139 47 T CB -0.418 67.987 68.868 -0.772 0.000 0.871 47 T HN 0.405 nan 8.240 nan 0.000 0.454 48 A N 1.382 123.754 122.820 -0.747 0.000 1.902 48 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 48 A C 2.607 180.098 177.584 -0.155 0.000 1.181 48 A CA 1.848 53.674 52.037 -0.351 0.000 0.623 48 A CB -0.854 18.068 19.000 -0.129 0.000 0.818 48 A HN 0.427 nan 8.150 nan 0.000 0.443 49 S N -0.102 115.496 115.700 -0.171 0.000 2.368 49 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 49 S C 2.324 176.861 174.600 -0.105 0.000 1.030 49 S CA 1.224 59.363 58.200 -0.103 0.000 0.999 49 S CB -0.489 62.646 63.200 -0.109 0.000 0.844 49 S HN 0.802 nan 8.310 nan 0.000 0.459 50 A N 1.651 124.383 122.820 -0.147 0.000 1.902 50 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 50 A C 2.370 179.887 177.584 -0.111 0.000 1.181 50 A CA 1.801 53.766 52.037 -0.121 0.000 0.623 50 A CB -1.163 17.757 19.000 -0.133 0.000 0.818 50 A HN 0.519 nan 8.150 nan 0.000 0.443 51 A N -0.110 122.641 122.820 -0.115 0.000 1.883 51 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 51 A C 2.542 180.055 177.584 -0.118 0.000 1.186 51 A CA 2.344 54.317 52.037 -0.107 0.000 0.624 51 A CB -1.130 17.840 19.000 -0.050 0.000 0.822 51 A HN 1.097 nan 8.150 nan 0.000 0.444 52 A N -0.627 122.141 122.820 -0.087 0.000 1.877 52 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 52 A C 2.246 179.772 177.584 -0.097 0.000 1.186 52 A CA 1.910 53.904 52.037 -0.073 0.000 0.620 52 A CB -1.062 17.926 19.000 -0.021 0.000 0.822 52 A HN 0.437 nan 8.150 nan 0.000 0.443 53 V N -0.147 119.718 119.914 -0.083 0.000 2.343 53 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 53 V C 3.032 179.010 176.094 -0.193 0.000 1.051 53 V CA 1.974 64.214 62.300 -0.099 0.000 1.036 53 V CB -1.215 30.581 31.823 -0.044 0.000 0.654 53 V HN 0.626 nan 8.190 nan 0.000 0.451 54 A N -0.128 122.588 122.820 -0.174 0.000 1.930 54 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 54 A C 2.422 179.857 177.584 -0.249 0.000 1.175 54 A CA 1.871 53.787 52.037 -0.202 0.000 0.627 54 A CB -0.684 18.226 19.000 -0.149 0.000 0.815 54 A HN 0.556 nan 8.150 nan 0.000 0.443 55 A N 0.045 122.722 122.820 -0.237 0.000 1.902 55 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 55 A C 2.124 179.510 177.584 -0.331 0.000 1.181 55 A CA 1.553 53.449 52.037 -0.235 0.000 0.623 55 A CB -0.564 18.319 19.000 -0.196 0.000 0.818 55 A HN 0.496 nan 8.150 nan 0.000 0.443 56 I N -0.454 119.840 120.570 -0.459 0.000 2.202 56 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 56 I C 2.979 178.675 176.117 -0.700 0.000 1.091 56 I CA 1.015 61.905 61.300 -0.682 0.000 1.368 56 I CB -0.372 37.208 38.000 -0.700 0.000 1.058 56 I HN 0.354 nan 8.210 nan 0.000 0.410 57 A N 0.801 123.069 122.820 -0.919 0.000 1.933 57 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 57 A C 2.435 179.637 177.584 -0.637 0.000 1.175 57 A CA 2.056 53.255 52.037 -1.397 0.000 0.628 57 A CB -0.839 17.457 19.000 -1.173 0.000 0.814 57 A HN 0.534 nan 8.150 nan 0.000 0.444 58 S N -0.222 115.247 115.700 -0.385 0.000 2.500 58 S HA -0.017 4.453 4.470 -0.000 0.000 0.239 58 S C 1.723 176.242 174.600 -0.136 0.000 0.989 58 S CA 1.110 59.190 58.200 -0.200 0.000 0.951 58 S CB -0.641 62.479 63.200 -0.133 0.000 0.759 58 S HN 0.475 nan 8.310 nan 0.000 0.523 59 L N 1.126 122.250 121.223 -0.164 0.000 2.056 59 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 59 L C 2.068 178.926 176.870 -0.019 0.000 1.078 59 L CA 1.487 56.290 54.840 -0.062 0.000 0.749 59 L CB -0.349 41.690 42.059 -0.032 0.000 0.901 59 L HN 0.523 nan 8.230 nan 0.000 0.433 60 K N 0.289 120.672 120.400 -0.028 0.000 2.498 60 K HA 0.244 4.563 4.320 -0.000 0.000 0.207 60 K C -0.545 176.075 176.600 0.034 0.000 1.033 60 K CA -0.175 56.135 56.287 0.038 0.000 1.138 60 K CB 0.324 32.895 32.500 0.120 0.000 0.860 60 K HN 0.340 nan 8.250 nan 0.000 0.490 61 E N 0.210 120.405 120.200 -0.008 0.000 2.356 61 E HA 0.002 4.351 4.350 -0.000 0.000 0.279 61 E C -1.784 174.799 176.600 -0.027 0.000 1.204 61 E CA -1.330 55.070 56.400 0.000 0.000 0.943 61 E CB -0.024 29.696 29.700 0.033 0.000 1.184 61 E HN 0.093 nan 8.360 nan 0.000 0.420 62 K N 0.547 120.940 120.400 -0.011 0.000 2.350 62 K HA 0.481 4.800 4.320 -0.000 0.000 0.279 62 K C -0.614 175.971 176.600 -0.025 0.000 1.027 62 K CA -0.432 55.846 56.287 -0.016 0.000 0.969 62 K CB 1.286 33.785 32.500 -0.002 0.000 0.954 62 K HN 0.345 nan 8.250 nan 0.000 0.474 63 V N 2.977 122.867 119.914 -0.039 0.000 2.680 63 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 63 V C 0.227 176.304 176.094 -0.029 0.000 1.052 63 V CA -0.625 61.647 62.300 -0.046 0.000 0.908 63 V CB 1.413 33.180 31.823 -0.093 0.000 1.001 63 V HN 1.001 nan 8.190 nan 0.000 0.431 64 E N 1.612 121.800 120.200 -0.019 0.000 2.568 64 E HA 0.298 4.647 4.350 -0.000 0.000 0.220 64 E C -0.445 176.149 176.600 -0.009 0.000 0.869 64 E CA -0.047 56.346 56.400 -0.011 0.000 1.268 64 E CB 1.175 30.873 29.700 -0.003 0.000 1.252 64 E HN 0.615 nan 8.360 nan 0.000 0.606 65 K N 0.750 121.144 120.400 -0.010 0.000 2.546 65 K HA 0.459 4.779 4.320 -0.000 0.000 0.264 65 K C -1.278 175.318 176.600 -0.005 0.000 0.937 65 K CA -0.707 55.578 56.287 -0.004 0.000 0.833 65 K CB 3.170 35.674 32.500 0.007 0.000 1.378 65 K HN -0.052 nan 8.250 nan 0.000 0.432 66 V N -1.839 118.071 119.914 -0.007 0.000 3.130 66 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 66 V C -1.321 174.776 176.094 0.004 0.000 1.158 66 V CA -0.985 61.315 62.300 -0.001 0.000 1.029 66 V CB 2.039 33.845 31.823 -0.028 0.000 1.057 66 V HN 0.747 nan 8.190 nan 0.000 0.436 67 K N 1.753 122.163 120.400 0.017 0.000 2.244 67 K HA 0.799 5.119 4.320 -0.000 0.000 0.260 67 K C -0.959 175.639 176.600 -0.002 0.000 0.951 67 K CA -0.589 55.704 56.287 0.010 0.000 0.826 67 K CB 1.909 34.422 32.500 0.022 0.000 1.108 67 K HN 1.179 nan 8.250 nan 0.000 0.433 68 V N 0.576 120.474 119.914 -0.026 0.000 2.823 68 V HA 0.596 4.715 4.120 -0.000 0.000 0.312 68 V C -0.184 175.884 176.094 -0.043 0.000 1.072 68 V CA -0.943 61.332 62.300 -0.041 0.000 0.937 68 V CB 1.425 33.200 31.823 -0.080 0.000 1.013 68 V HN 0.853 nan 8.190 nan 0.000 0.430 69 S N 2.334 118.016 115.700 -0.030 0.000 2.617 69 S HA 0.781 5.251 4.470 -0.000 0.000 0.269 69 S C 0.203 174.774 174.600 -0.048 0.000 1.292 69 S CA 0.118 58.307 58.200 -0.019 0.000 1.010 69 S CB 1.222 64.420 63.200 -0.002 0.000 0.944 69 S HN 1.693 nan 8.310 nan 0.000 0.536 70 T N -2.495 112.043 114.554 -0.027 0.000 2.901 70 T HA 0.575 4.924 4.350 -0.000 0.000 0.293 70 T C -2.596 172.108 174.700 0.008 0.000 1.084 70 T CA -1.965 60.106 62.100 -0.050 0.000 1.008 70 T CB 1.198 70.022 68.868 -0.073 0.000 1.170 70 T HN 0.266 nan 8.240 nan 0.000 0.509 71 P HA 0.033 nan 4.420 nan 0.000 0.218 71 P C 1.500 178.827 177.300 0.046 0.000 1.148 71 P CA 1.200 64.312 63.100 0.021 0.000 0.822 71 P CB -0.212 31.493 31.700 0.009 0.000 0.784 72 A N -0.950 121.918 122.820 0.080 0.000 2.172 72 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 72 A C 1.787 179.411 177.584 0.066 0.000 1.154 72 A CA 1.221 53.302 52.037 0.072 0.000 0.701 72 A CB -1.402 17.661 19.000 0.106 0.000 0.789 72 A HN 0.273 nan 8.150 nan 0.000 0.465 73 G N -2.280 106.566 108.800 0.077 0.000 2.157 73 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.248 73 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.248 73 G C 0.062 175.007 174.900 0.075 0.000 0.979 73 G CA 0.117 45.252 45.100 0.060 0.000 0.650 73 G HN 0.908 nan 8.290 nan 0.000 0.529 74 V N 2.058 122.054 119.914 0.136 0.000 2.328 74 V HA 0.375 4.495 4.120 -0.000 0.000 0.278 74 V C -0.123 176.078 176.094 0.179 0.000 1.021 74 V CA -1.258 61.142 62.300 0.167 0.000 0.838 74 V CB 1.416 33.367 31.823 0.214 0.000 0.999 74 V HN 0.248 nan 8.190 nan 0.000 0.447 75 D N 3.580 124.041 120.400 0.101 0.000 2.414 75 D HA 0.325 4.965 4.640 -0.000 0.000 0.242 75 D C -0.161 176.187 176.300 0.080 0.000 1.129 75 D CA 0.272 54.308 54.000 0.060 0.000 0.885 75 D CB 1.993 42.816 40.800 0.039 0.000 1.198 75 D HN 0.272 nan 8.370 nan 0.000 0.437 76 V N 1.727 121.654 119.914 0.021 0.000 2.656 76 V HA 0.215 4.335 4.120 -0.000 0.000 0.307 76 V C 0.149 176.249 176.094 0.010 0.000 1.051 76 V CA -0.914 61.401 62.300 0.026 0.000 0.893 76 V CB 2.144 33.919 31.823 -0.080 0.000 0.999 76 V HN 0.434 nan 8.190 nan 0.000 0.426 77 E N 2.712 122.938 120.200 0.044 0.000 2.200 77 E HA 0.587 4.937 4.350 -0.000 0.000 0.283 77 E C -1.511 175.119 176.600 0.050 0.000 1.015 77 E CA -0.333 56.088 56.400 0.036 0.000 0.819 77 E CB 1.633 31.358 29.700 0.042 0.000 1.081 77 E HN 0.496 nan 8.360 nan 0.000 0.397 78 V N 4.589 124.520 119.914 0.028 0.000 2.540 78 V HA 0.221 4.341 4.120 -0.000 0.000 0.302 78 V C -0.187 175.927 176.094 0.033 0.000 1.035 78 V CA -0.876 61.454 62.300 0.050 0.000 0.873 78 V CB 1.778 33.597 31.823 -0.006 0.000 0.992 78 V HN 0.729 nan 8.190 nan 0.000 0.428 79 E N 2.841 123.072 120.200 0.052 0.000 2.289 79 E HA 0.488 4.837 4.350 -0.000 0.000 0.278 79 E C -0.535 176.075 176.600 0.017 0.000 1.032 79 E CA -0.067 56.347 56.400 0.024 0.000 0.854 79 E CB 1.952 31.662 29.700 0.017 0.000 1.046 79 E HN 0.620 nan 8.360 nan 0.000 0.409 80 V N -0.145 119.767 119.914 -0.004 0.000 3.167 80 V HA 0.508 4.627 4.120 -0.000 0.000 0.310 80 V C -0.665 175.420 176.094 -0.015 0.000 1.207 80 V CA -0.970 61.319 62.300 -0.018 0.000 1.059 80 V CB 2.154 33.948 31.823 -0.049 0.000 1.079 80 V HN 0.716 nan 8.190 nan 0.000 0.446 81 E N 0.875 121.062 120.200 -0.021 0.000 2.437 81 E HA 0.713 5.063 4.350 -0.000 0.000 0.238 81 E C -0.639 175.953 176.600 -0.013 0.000 0.969 81 E CA -0.435 55.965 56.400 0.001 0.000 0.759 81 E CB 1.077 30.794 29.700 0.029 0.000 1.283 81 E HN 1.250 nan 8.360 nan 0.000 0.416 82 A N 4.032 126.840 122.820 -0.021 0.000 2.374 82 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 82 A C -0.812 176.781 177.584 0.015 0.000 1.094 82 A CA -0.604 51.415 52.037 -0.031 0.000 0.765 82 A CB 1.592 20.536 19.000 -0.094 0.000 1.268 82 A HN 0.616 nan 8.150 nan 0.000 0.438 83 E N 1.094 121.330 120.200 0.060 0.000 2.406 83 E HA 0.314 4.664 4.350 -0.000 0.000 0.297 83 E C -1.306 175.339 176.600 0.074 0.000 0.917 83 E CA -0.574 55.861 56.400 0.059 0.000 0.795 83 E CB 0.621 30.365 29.700 0.074 0.000 1.285 83 E HN 0.638 nan 8.360 nan 0.000 0.400 84 K N 2.656 123.073 120.400 0.028 0.000 3.451 84 K HA -0.272 4.048 4.320 -0.000 0.000 0.273 84 K C 0.554 177.186 176.600 0.054 0.000 0.944 84 K CA 0.885 57.191 56.287 0.031 0.000 0.734 84 K CB -1.565 30.956 32.500 0.035 0.000 1.437 84 K HN 1.049 nan 8.250 nan 0.000 0.454 85 G N -0.160 108.649 108.800 0.016 0.000 2.179 85 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.260 85 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.260 85 G C -0.207 174.750 174.900 0.095 0.000 0.977 85 G CA 0.379 45.492 45.100 0.022 0.000 0.641 85 G HN 0.470 nan 8.290 nan 0.000 0.533 86 F N 1.303 121.224 119.950 -0.047 0.000 2.520 86 F HA 0.784 5.311 4.527 -0.001 0.000 0.322 86 F C -0.114 175.663 175.800 -0.038 0.000 1.103 86 F CA -0.433 57.549 58.000 -0.031 0.000 0.926 86 F CB 1.941 40.932 39.000 -0.016 0.000 1.154 86 F HN 0.606 nan 8.300 nan 0.000 0.453 87 A N 5.892 128.199 122.820 -0.855 0.000 2.515 87 A HA 0.817 5.137 4.320 -0.000 0.000 0.298 87 A C -1.509 175.654 177.584 -0.702 0.000 1.059 87 A CA -0.883 50.812 52.037 -0.570 0.000 0.698 87 A CB 1.785 20.602 19.000 -0.307 0.000 1.289 87 A HN 0.843 nan 8.150 nan 0.000 0.404 88 R N 1.376 121.671 120.500 -0.342 0.000 2.502 88 R HA 0.654 4.994 4.340 -0.000 0.000 0.300 88 R C -2.116 174.146 176.300 -0.063 0.000 0.984 88 R CA -0.270 55.722 56.100 -0.179 0.000 0.882 88 R CB 1.783 32.057 30.300 -0.042 0.000 1.180 88 R HN 0.558 nan 8.270 nan 0.000 0.444 89 V N 4.358 124.268 119.914 -0.006 0.000 2.638 89 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 89 V C -0.422 175.724 176.094 0.087 0.000 1.052 89 V CA -0.931 61.383 62.300 0.023 0.000 0.885 89 V CB 1.920 33.731 31.823 -0.020 0.000 0.999 89 V HN 0.695 nan 8.190 nan 0.000 0.424 90 R N 3.075 123.626 120.500 0.085 0.000 2.346 90 R HA 0.462 4.802 4.340 -0.000 0.000 0.311 90 R C -0.140 176.222 176.300 0.103 0.000 0.983 90 R CA -0.680 55.488 56.100 0.113 0.000 0.880 90 R CB 1.230 31.592 30.300 0.103 0.000 1.100 90 R HN 0.796 nan 8.270 nan 0.000 0.453 91 K N 4.701 125.150 120.400 0.083 0.000 2.270 91 K HA 0.129 4.448 4.320 -0.000 0.000 0.276 91 K C -1.200 175.421 176.600 0.035 0.000 1.023 91 K CA -0.313 55.944 56.287 -0.049 0.000 0.955 91 K CB 0.495 32.963 32.500 -0.054 0.000 0.975 91 K HN 0.422 nan 8.250 nan 0.000 0.471 92 F N 0.790 120.710 119.950 -0.049 0.000 2.532 92 F HA 0.432 4.959 4.527 -0.000 0.000 0.321 92 F C -0.165 175.605 175.800 -0.050 0.000 1.089 92 F CA -0.938 57.039 58.000 -0.039 0.000 0.926 92 F CB 2.015 40.993 39.000 -0.035 0.000 1.168 92 F HN 0.357 nan 8.300 nan 0.000 0.459 93 S N 1.827 117.625 115.700 0.165 0.000 2.572 93 S HA 0.462 4.932 4.470 -0.000 0.000 0.228 93 S C 1.139 175.848 174.600 0.183 0.000 0.963 93 S CA -0.046 58.200 58.200 0.078 0.000 0.939 93 S CB -0.455 62.730 63.200 -0.025 0.000 0.804 93 S HN 1.458 nan 8.310 nan 0.000 0.480 94 G N 2.965 111.941 108.800 0.295 0.000 2.596 94 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.295 94 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.295 94 G C -0.224 174.753 174.900 0.128 0.000 1.240 94 G CA 0.410 45.618 45.100 0.179 0.000 0.985 94 G HN 0.421 nan 8.290 nan 0.000 0.555 95 D N 1.142 121.599 120.400 0.094 0.000 2.352 95 D HA 0.084 4.724 4.640 -0.000 0.000 0.236 95 D C 0.869 177.247 176.300 0.129 0.000 1.148 95 D CA 0.004 54.061 54.000 0.095 0.000 0.844 95 D CB -0.345 40.489 40.800 0.057 0.000 0.933 95 D HN 0.441 nan 8.370 nan 0.000 0.507 96 H N 2.249 121.360 119.070 0.068 0.000 3.046 96 H HA -0.053 4.503 4.556 -0.000 0.000 0.303 96 H C 1.408 176.825 175.328 0.148 0.000 1.002 96 H CA 0.619 56.729 56.048 0.104 0.000 1.460 96 H CB 0.723 30.533 29.762 0.080 0.000 1.493 96 H HN 0.280 nan 8.280 nan 0.000 0.559 97 E N 4.358 124.691 120.200 0.222 0.000 2.233 97 E HA -0.202 4.147 4.350 -0.000 0.000 0.199 97 E C -0.389 176.506 176.600 0.490 0.000 1.004 97 E CA 0.947 57.518 56.400 0.285 0.000 0.819 97 E CB 0.088 29.908 29.700 0.201 0.000 0.738 97 E HN 0.334 nan 8.360 nan 0.000 0.478 98 F N 0.808 121.076 119.950 0.531 0.000 3.362 98 F HA 0.210 4.736 4.527 -0.001 0.000 0.360 98 F C -2.311 173.562 175.800 0.122 0.000 1.163 98 F CA -1.246 56.933 58.000 0.299 0.000 1.359 98 F CB 1.404 40.519 39.000 0.191 0.000 1.735 98 F HN -0.131 nan 8.300 nan 0.000 0.763 99 D N 4.952 124.866 120.400 -0.809 0.000 2.414 99 D HA 0.212 4.851 4.640 -0.000 0.000 0.232 99 D C 0.810 176.562 176.300 -0.912 0.000 1.070 99 D CA -0.043 53.406 54.000 -0.918 0.000 0.839 99 D CB 2.165 42.531 40.800 -0.725 0.000 1.079 99 D HN 0.429 nan 8.370 nan 0.000 0.521 100 V N 3.865 123.235 119.914 -0.906 0.000 2.546 100 V HA -0.209 3.911 4.120 -0.000 0.000 0.254 100 V C 1.702 177.658 176.094 -0.230 0.000 1.076 100 V CA 3.005 64.993 62.300 -0.521 0.000 1.087 100 V CB -0.423 31.275 31.823 -0.209 0.000 0.674 100 V HN 0.799 nan 8.190 nan 0.000 0.470 101 T N -2.269 112.159 114.554 -0.210 0.000 3.145 101 T HA 0.168 4.518 4.350 -0.000 0.000 0.255 101 T C 0.599 175.256 174.700 -0.071 0.000 1.039 101 T CA 0.094 62.136 62.100 -0.096 0.000 0.928 101 T CB -0.706 68.132 68.868 -0.050 0.000 1.029 101 T HN 0.498 nan 8.240 nan 0.000 0.554 102 N N 1.472 120.101 118.700 -0.118 0.000 2.454 102 N HA 0.352 5.092 4.740 -0.000 0.000 0.254 102 N C 1.520 177.040 175.510 0.017 0.000 1.228 102 N CA 1.614 54.635 53.050 -0.049 0.000 0.900 102 N CB -0.025 38.432 38.487 -0.049 0.000 1.089 102 N HN 0.403 nan 8.380 nan 0.000 0.449 103 G N 2.445 111.279 108.800 0.057 0.000 2.189 103 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 103 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 103 G C 0.347 175.287 174.900 0.067 0.000 0.975 103 G CA 0.396 45.539 45.100 0.072 0.000 0.644 103 G HN 0.713 nan 8.290 nan 0.000 0.537 104 I N 1.861 122.470 120.570 0.065 0.000 2.588 104 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 104 I C 0.680 176.860 176.117 0.105 0.000 1.119 104 I CA -0.770 60.563 61.300 0.055 0.000 1.419 104 I CB 0.218 38.238 38.000 0.033 0.000 1.394 104 I HN -0.002 nan 8.210 nan 0.000 0.562 105 I N 7.981 128.574 120.570 0.037 0.000 2.428 105 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 105 I C -0.359 175.745 176.117 -0.022 0.000 1.019 105 I CA 0.135 61.471 61.300 0.060 0.000 1.351 105 I CB 0.718 38.735 38.000 0.029 0.000 1.412 105 I HN 0.385 nan 8.210 nan 0.000 0.513 106 F N 4.270 124.198 119.950 -0.038 0.000 2.482 106 F HA 0.361 4.888 4.527 0.000 0.000 0.331 106 F C 0.483 176.228 175.800 -0.090 0.000 1.115 106 F CA -0.559 57.412 58.000 -0.048 0.000 0.955 106 F CB 1.497 40.463 39.000 -0.057 0.000 1.136 106 F HN 0.400 nan 8.300 nan 0.000 0.452 107 E N 2.405 122.612 120.200 0.012 0.000 2.212 107 E HA 0.766 5.116 4.350 -0.000 0.000 0.268 107 E C -1.179 175.361 176.600 -0.101 0.000 0.902 107 E CA -1.148 55.180 56.400 -0.119 0.000 0.779 107 E CB 2.309 31.976 29.700 -0.055 0.000 1.172 107 E HN 0.571 nan 8.360 nan 0.000 0.409 108 A N 2.626 125.299 122.820 -0.245 0.000 2.374 108 A HA 0.545 4.865 4.320 -0.000 0.000 0.305 108 A C -0.980 176.510 177.584 -0.155 0.000 1.053 108 A CA -0.607 51.341 52.037 -0.148 0.000 0.726 108 A CB 1.517 20.437 19.000 -0.134 0.000 1.229 108 A HN 0.620 nan 8.150 nan 0.000 0.431 109 E N 1.381 121.579 120.200 -0.004 0.000 2.246 109 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 109 E C -0.552 176.108 176.600 0.099 0.000 0.880 109 E CA -0.625 55.837 56.400 0.104 0.000 0.762 109 E CB 1.831 31.651 29.700 0.200 0.000 1.180 109 E HN 0.980 nan 8.360 nan 0.000 0.416 110 V N 2.298 122.274 119.914 0.103 0.000 2.637 110 V HA 0.493 4.613 4.120 -0.000 0.000 0.296 110 V C 0.381 176.612 176.094 0.228 0.000 1.046 110 V CA -0.550 61.859 62.300 0.181 0.000 1.066 110 V CB -0.298 31.623 31.823 0.163 0.000 0.968 110 V HN 0.846 nan 8.190 nan 0.000 0.483 111 C N 2.848 122.322 119.300 0.289 0.000 3.108 111 C HA 0.701 5.160 4.460 -0.000 0.000 0.321 111 C C 1.237 176.339 174.990 0.186 0.000 1.357 111 C CA -0.551 58.587 59.018 0.201 0.000 1.562 111 C CB 1.779 29.614 27.740 0.159 0.000 2.003 111 C HN 0.855 nan 8.230 nan 0.000 0.460 112 E N 0.390 120.651 120.200 0.102 0.000 2.047 112 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 112 E C 1.141 177.776 176.600 0.057 0.000 0.987 112 E CA 1.602 58.036 56.400 0.056 0.000 0.799 112 E CB -0.572 29.143 29.700 0.025 0.000 0.752 112 E HN 0.840 nan 8.360 nan 0.000 0.449 113 T N 2.308 116.906 114.554 0.074 0.000 2.769 113 T HA 0.104 4.454 4.350 -0.000 0.000 0.293 113 T C 0.110 174.973 174.700 0.272 0.000 0.931 113 T CA -0.350 61.815 62.100 0.108 0.000 1.139 113 T CB 0.124 68.990 68.868 -0.002 0.000 0.881 113 T HN 0.074 nan 8.240 nan 0.000 0.532 114 S N 4.012 119.822 115.700 0.185 0.000 2.549 114 S HA 0.585 5.054 4.470 -0.000 0.000 0.286 114 S C 0.812 175.494 174.600 0.137 0.000 1.314 114 S CA -0.144 58.165 58.200 0.181 0.000 1.062 114 S CB 0.429 63.697 63.200 0.113 0.000 0.865 114 S HN 1.570 nan 8.310 nan 0.000 0.498 115 G N 1.347 110.059 108.800 -0.147 0.000 2.334 115 G HA2 0.224 4.183 3.960 -0.000 0.000 0.315 115 G HA3 0.224 4.183 3.960 -0.000 0.000 0.315 115 G C -1.649 172.405 174.900 -1.411 0.000 1.284 115 G CA -0.880 43.766 45.100 -0.757 0.000 0.985 115 G HN 0.706 nan 8.290 nan 0.000 0.504 116 I N 0.805 120.462 120.570 -1.521 0.000 2.389 116 I HA 0.639 4.809 4.170 -0.000 0.000 0.288 116 I C -0.788 174.495 176.117 -1.391 0.000 0.999 116 I CA -0.667 59.857 61.300 -1.294 0.000 1.129 116 I CB 0.708 38.186 38.000 -0.870 0.000 1.288 116 I HN 0.363 nan 8.210 nan 0.000 0.444 117 F N 5.835 125.434 119.950 -0.585 0.000 2.561 117 F HA 0.594 5.121 4.527 -0.000 0.000 0.321 117 F C -0.406 174.962 175.800 -0.719 0.000 1.065 117 F CA -0.949 56.758 58.000 -0.488 0.000 0.934 117 F CB 1.493 40.365 39.000 -0.214 0.000 1.215 117 F HN 0.088 nan 8.300 nan 0.000 0.471 118 F N 0.763 120.808 119.950 0.158 0.000 2.467 118 F HA 0.690 5.216 4.527 -0.001 0.000 0.336 118 F C 0.668 176.510 175.800 0.070 0.000 1.123 118 F CA -0.777 57.273 58.000 0.083 0.000 0.964 118 F CB 1.329 40.358 39.000 0.049 0.000 1.136 118 F HN 0.594 nan 8.300 nan 0.000 0.447 119 G N 2.324 111.229 108.800 0.175 0.000 3.075 119 G HA2 0.375 4.335 3.960 -0.000 0.000 0.156 119 G HA3 0.375 4.335 3.960 -0.000 0.000 0.156 119 G C -0.435 174.510 174.900 0.074 0.000 1.403 119 G CA -1.006 44.156 45.100 0.103 0.000 1.033 119 G HN 0.677 nan 8.290 nan 0.000 0.589 120 R N -0.859 119.664 120.500 0.038 0.000 2.679 120 R HA 0.426 4.765 4.340 -0.000 0.000 0.268 120 R C 0.954 177.245 176.300 -0.014 0.000 1.044 120 R CA 0.613 56.720 56.100 0.012 0.000 1.105 120 R CB 0.290 30.593 30.300 0.005 0.000 0.989 120 R HN 1.507 nan 8.270 nan 0.000 0.447 121 G N 0.963 109.746 108.800 -0.029 0.000 2.225 121 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 121 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 121 G C -0.098 174.758 174.900 -0.073 0.000 0.988 121 G CA 0.064 45.124 45.100 -0.067 0.000 0.625 121 G HN 0.529 nan 8.290 nan 0.000 0.527 122 V N 2.171 122.066 119.914 -0.030 0.000 2.364 122 V HA 0.662 4.782 4.120 -0.000 0.000 0.272 122 V C 1.362 177.442 176.094 -0.024 0.000 1.036 122 V CA -0.233 62.053 62.300 -0.024 0.000 0.880 122 V CB 0.912 32.761 31.823 0.043 0.000 0.991 122 V HN 0.756 nan 8.190 nan 0.000 0.460 123 G N 3.907 112.682 108.800 -0.041 0.000 2.690 123 G HA2 0.373 4.332 3.960 -0.000 0.000 0.239 123 G HA3 0.373 4.332 3.960 -0.000 0.000 0.239 123 G C -0.509 174.371 174.900 -0.034 0.000 1.233 123 G CA -0.102 44.978 45.100 -0.034 0.000 0.847 123 G HN 0.579 nan 8.290 nan 0.000 0.588 124 V N 0.898 120.798 119.914 -0.022 0.000 2.656 124 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 124 V C -0.012 176.071 176.094 -0.018 0.000 1.051 124 V CA -0.780 61.510 62.300 -0.017 0.000 0.893 124 V CB 1.913 33.735 31.823 -0.002 0.000 0.999 124 V HN 0.843 nan 8.190 nan 0.000 0.426 125 K N 3.387 123.774 120.400 -0.021 0.000 2.507 125 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 125 K C 0.154 176.747 176.600 -0.013 0.000 0.943 125 K CA 0.084 56.360 56.287 -0.018 0.000 0.794 125 K CB 1.684 34.169 32.500 -0.026 0.000 1.188 125 K HN 1.262 nan 8.250 nan 0.000 0.428 126 A N 3.077 125.893 122.820 -0.008 0.000 2.745 126 A HA -0.148 4.172 4.320 -0.000 0.000 0.296 126 A C 1.009 178.593 177.584 -0.000 0.000 1.500 126 A CA 1.500 53.535 52.037 -0.004 0.000 0.766 126 A CB -2.434 16.564 19.000 -0.005 0.000 1.030 126 A HN 1.859 nan 8.150 nan 0.000 0.489 127 G N -2.089 106.712 108.800 0.002 0.000 2.168 127 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 127 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 127 G C -0.148 174.760 174.900 0.012 0.000 0.977 127 G CA 1.114 46.218 45.100 0.007 0.000 0.659 127 G HN 1.332 nan 8.290 nan 0.000 0.533 128 E N -0.248 119.955 120.200 0.005 0.000 2.288 128 E HA 0.431 4.780 4.350 -0.000 0.000 0.268 128 E C -0.262 176.331 176.600 -0.011 0.000 0.885 128 E CA -1.175 55.229 56.400 0.007 0.000 0.767 128 E CB 1.290 30.991 29.700 0.001 0.000 1.220 128 E HN -0.038 nan 8.360 nan 0.000 0.427 129 K N 0.931 121.325 120.400 -0.010 0.000 2.451 129 K HA 0.118 4.437 4.320 -0.000 0.000 0.280 129 K C -0.234 176.280 176.600 -0.142 0.000 1.020 129 K CA -0.067 56.180 56.287 -0.066 0.000 1.008 129 K CB 0.859 33.323 32.500 -0.060 0.000 0.917 129 K HN 0.587 nan 8.250 nan 0.000 0.478 130 A N 3.712 126.446 122.820 -0.142 0.000 3.026 130 A HA 0.209 4.529 4.320 -0.000 0.000 0.272 130 A C -0.153 177.304 177.584 -0.211 0.000 1.782 130 A CA -0.392 51.561 52.037 -0.141 0.000 1.451 130 A CB -0.488 18.455 19.000 -0.094 0.000 1.081 130 A HN 0.301 nan 8.150 nan 0.000 0.611 131 V N 2.482 122.235 119.914 -0.268 0.000 2.407 131 V HA 0.315 4.434 4.120 -0.000 0.000 0.291 131 V C 0.739 176.727 176.094 -0.176 0.000 1.018 131 V CA -0.289 61.824 62.300 -0.312 0.000 0.842 131 V CB 1.277 32.749 31.823 -0.585 0.000 0.996 131 V HN 0.860 nan 8.190 nan 0.000 0.426 132 S N 5.124 120.748 115.700 -0.127 0.000 2.580 132 S HA 0.140 4.609 4.470 -0.000 0.000 0.266 132 S C 1.312 175.872 174.600 -0.066 0.000 1.354 132 S CA 0.265 58.415 58.200 -0.085 0.000 1.008 132 S CB 0.819 63.976 63.200 -0.072 0.000 0.898 132 S HN 0.797 nan 8.310 nan 0.000 0.555 133 R N 0.906 121.380 120.500 -0.044 0.000 2.083 133 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 133 R C 2.255 178.544 176.300 -0.019 0.000 1.137 133 R CA 2.049 58.135 56.100 -0.024 0.000 0.951 133 R CB -0.978 29.315 30.300 -0.012 0.000 0.851 133 R HN 0.750 nan 8.270 nan 0.000 0.434 134 S N 0.570 116.256 115.700 -0.022 0.000 2.359 134 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 134 S C 2.056 176.638 174.600 -0.029 0.000 1.035 134 S CA 1.335 59.523 58.200 -0.019 0.000 1.018 134 S CB -0.388 62.799 63.200 -0.021 0.000 0.876 134 S HN 0.605 nan 8.310 nan 0.000 0.448 135 A N 1.629 124.421 122.820 -0.047 0.000 1.902 135 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 135 A C 2.031 179.603 177.584 -0.021 0.000 1.181 135 A CA 2.065 54.069 52.037 -0.054 0.000 0.623 135 A CB -0.561 18.391 19.000 -0.080 0.000 0.818 135 A HN 0.365 nan 8.150 nan 0.000 0.443 136 K N 0.130 120.519 120.400 -0.018 0.000 2.026 136 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 136 K C 1.747 178.366 176.600 0.032 0.000 1.048 136 K CA 1.488 57.790 56.287 0.024 0.000 0.929 136 K CB -0.602 31.902 32.500 0.006 0.000 0.713 136 K HN 0.467 nan 8.250 nan 0.000 0.439 137 L N 0.462 121.694 121.223 0.016 0.000 2.093 137 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 137 L C 2.804 179.688 176.870 0.022 0.000 1.085 137 L CA 1.502 56.355 54.840 0.021 0.000 0.755 137 L CB -0.486 41.583 42.059 0.016 0.000 0.904 137 L HN 0.437 nan 8.230 nan 0.000 0.435 138 Q N 0.804 120.608 119.800 0.007 0.000 2.050 138 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 138 Q C 2.341 178.347 176.000 0.009 0.000 0.980 138 Q CA 1.731 57.531 55.803 -0.005 0.000 0.840 138 Q CB -0.039 28.676 28.738 -0.039 0.000 0.898 138 Q HN 0.503 nan 8.270 nan 0.000 0.424 139 I N 0.694 121.276 120.570 0.021 0.000 2.179 139 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 139 I C 2.379 178.541 176.117 0.076 0.000 1.088 139 I CA 0.976 62.301 61.300 0.042 0.000 1.357 139 I CB -0.294 37.754 38.000 0.081 0.000 1.051 139 I HN 0.293 nan 8.210 nan 0.000 0.409 140 L N 0.416 121.681 121.223 0.071 0.000 2.042 140 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 140 L C 2.652 179.615 176.870 0.155 0.000 1.076 140 L CA 1.508 56.415 54.840 0.112 0.000 0.749 140 L CB -0.525 41.576 42.059 0.069 0.000 0.893 140 L HN 0.339 nan 8.230 nan 0.000 0.432 141 E N 0.232 120.485 120.200 0.089 0.000 2.058 141 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 141 E C 1.916 178.555 176.600 0.065 0.000 0.997 141 E CA 1.375 57.814 56.400 0.065 0.000 0.801 141 E CB 0.079 29.800 29.700 0.035 0.000 0.746 141 E HN 0.470 nan 8.360 nan 0.000 0.450 142 N N -0.103 118.636 118.700 0.065 0.000 2.244 142 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 142 N C 1.731 177.291 175.510 0.083 0.000 1.016 142 N CA 0.880 53.961 53.050 0.053 0.000 0.866 142 N CB -0.315 38.190 38.487 0.029 0.000 0.980 142 N HN 0.207 nan 8.380 nan 0.000 0.430 143 F N 2.140 122.085 119.950 -0.010 0.000 2.102 143 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 143 F C 2.141 177.967 175.800 0.043 0.000 1.105 143 F CA 0.979 58.981 58.000 0.003 0.000 1.239 143 F CB -0.372 38.614 39.000 -0.022 0.000 0.991 143 F HN -0.116 nan 8.300 nan 0.000 0.474 144 I N 0.460 121.001 120.570 -0.048 0.000 2.142 144 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 144 I C 2.638 178.681 176.117 -0.125 0.000 1.078 144 I CA 1.721 62.946 61.300 -0.125 0.000 1.343 144 I CB -0.671 37.336 38.000 0.011 0.000 1.046 144 I HN 0.119 nan 8.210 nan 0.000 0.405 145 K N 1.420 121.787 120.400 -0.056 0.000 2.009 145 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 145 K C 2.204 178.775 176.600 -0.048 0.000 1.049 145 K CA 1.858 58.117 56.287 -0.046 0.000 0.929 145 K CB -0.168 32.322 32.500 -0.017 0.000 0.714 145 K HN 0.306 nan 8.250 nan 0.000 0.440 146 A N 0.727 123.539 122.820 -0.013 0.000 1.902 146 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 146 A C 2.215 179.852 177.584 0.090 0.000 1.181 146 A CA 2.053 54.160 52.037 0.118 0.000 0.623 146 A CB -0.686 18.363 19.000 0.081 0.000 0.818 146 A HN 0.407 nan 8.150 nan 0.000 0.443 147 S N -0.514 115.109 115.700 -0.129 0.000 2.387 147 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 147 S C 2.094 176.694 174.600 0.000 0.000 1.035 147 S CA 1.705 59.865 58.200 -0.067 0.000 1.014 147 S CB -0.287 62.693 63.200 -0.367 0.000 0.836 147 S HN 0.624 nan 8.310 nan 0.000 0.466 148 R N 0.685 121.146 120.500 -0.065 0.000 2.062 148 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 148 R C 2.502 178.735 176.300 -0.111 0.000 1.125 148 R CA 1.164 57.222 56.100 -0.069 0.000 0.966 148 R CB -0.242 30.011 30.300 -0.078 0.000 0.861 148 R HN 0.470 nan 8.270 nan 0.000 0.433 149 E N 0.130 120.211 120.200 -0.199 0.000 2.110 149 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 149 E C 0.366 176.606 176.600 -0.599 0.000 0.988 149 E CA 1.135 57.259 56.400 -0.459 0.000 0.804 149 E CB 0.123 29.394 29.700 -0.716 0.000 0.745 149 E HN 0.232 nan 8.360 nan 0.000 0.458 150 F N 0.598 120.538 119.950 -0.016 0.000 2.684 150 F HA 0.261 4.788 4.527 -0.000 0.000 0.298 150 F C 0.485 176.318 175.800 0.055 0.000 1.120 150 F CA -0.348 57.657 58.000 0.008 0.000 1.332 150 F CB -0.078 38.911 39.000 -0.020 0.000 0.986 150 F HN -0.095 nan 8.300 nan 0.000 0.524 151 N N 1.771 120.542 118.700 0.118 0.000 2.698 151 N HA -0.291 4.448 4.740 -0.000 0.000 0.258 151 N C -0.564 175.048 175.510 0.170 0.000 0.978 151 N CA 0.325 53.433 53.050 0.097 0.000 0.777 151 N CB -0.905 37.617 38.487 0.059 0.000 0.907 151 N HN 0.281 nan 8.380 nan 0.000 0.543 152 F N 0.684 120.646 119.950 0.020 0.000 2.399 152 F HA 0.413 4.940 4.527 -0.001 0.000 0.334 152 F C 1.421 177.212 175.800 -0.016 0.000 1.097 152 F CA -0.043 57.965 58.000 0.013 0.000 1.076 152 F CB 1.255 40.259 39.000 0.007 0.000 1.162 152 F HN 0.109 nan 8.300 nan 0.000 0.495 153 S N 1.878 117.156 115.700 -0.702 0.000 2.733 153 S HA 0.373 4.842 4.470 -0.000 0.000 0.247 153 S C 0.764 174.993 174.600 -0.619 0.000 1.043 153 S CA 0.060 57.969 58.200 -0.484 0.000 1.066 153 S CB -0.268 62.789 63.200 -0.238 0.000 1.045 153 S HN 0.798 nan 8.310 nan 0.000 0.586 154 G N 0.969 108.954 108.800 -1.359 0.000 2.624 154 G HA2 0.664 4.623 3.960 -0.000 0.000 0.217 154 G HA3 0.664 4.623 3.960 -0.000 0.000 0.217 154 G C 0.212 175.084 174.900 -0.047 0.000 1.506 154 G CA -0.222 44.487 45.100 -0.652 0.000 1.072 154 G HN 0.734 nan 8.290 nan 0.000 0.568 155 G N -2.455 106.585 108.800 0.400 0.000 2.866 155 G HA2 0.701 4.660 3.960 -0.000 0.000 0.289 155 G HA3 0.701 4.660 3.960 -0.000 0.000 0.289 155 G C -1.352 173.821 174.900 0.456 0.000 1.396 155 G CA 0.197 45.586 45.100 0.483 0.000 0.848 155 G HN 1.607 nan 8.290 nan 0.000 0.515 156 V N -2.342 117.652 119.914 0.134 0.000 2.888 156 V HA 0.889 5.008 4.120 -0.000 0.000 0.309 156 V C -0.830 175.259 176.094 -0.008 0.000 1.114 156 V CA -1.227 61.120 62.300 0.077 0.000 0.940 156 V CB 1.863 33.688 31.823 0.005 0.000 1.021 156 V HN 0.984 nan 8.190 nan 0.000 0.426 157 R N 3.619 124.151 120.500 0.054 0.000 2.387 157 R HA 0.765 5.105 4.340 -0.000 0.000 0.314 157 R C -1.224 175.055 176.300 -0.035 0.000 0.958 157 R CA -0.688 55.429 56.100 0.029 0.000 0.846 157 R CB 1.486 31.847 30.300 0.102 0.000 1.147 157 R HN 0.898 nan 8.270 nan 0.000 0.447 158 I N 3.238 123.743 120.570 -0.109 0.000 2.336 158 I HA 0.305 4.474 4.170 -0.000 0.000 0.292 158 I C -0.314 175.861 176.117 0.097 0.000 0.991 158 I CA -0.319 60.987 61.300 0.010 0.000 1.227 158 I CB 1.970 40.003 38.000 0.056 0.000 1.366 158 I HN 0.626 nan 8.210 nan 0.000 0.466 159 S N 4.498 120.234 115.700 0.060 0.000 2.632 159 S HA 0.641 5.110 4.470 -0.000 0.000 0.289 159 S C -0.663 173.854 174.600 -0.138 0.000 1.115 159 S CA -0.655 57.548 58.200 0.005 0.000 0.889 159 S CB 2.598 65.811 63.200 0.021 0.000 1.116 159 S HN 0.290 nan 8.310 nan 0.000 0.486 160 V N 3.142 122.934 119.914 -0.203 0.000 2.327 160 V HA 0.266 4.386 4.120 -0.000 0.000 0.272 160 V C -2.079 173.911 176.094 -0.173 0.000 1.019 160 V CA -1.572 60.520 62.300 -0.347 0.000 0.814 160 V CB 0.907 32.412 31.823 -0.530 0.000 1.040 160 V HN 0.583 nan 8.190 nan 0.000 0.440 161 P HA -0.188 nan 4.420 nan 0.000 0.217 161 P C 0.675 177.945 177.300 -0.050 0.000 1.158 161 P CA 1.616 64.688 63.100 -0.048 0.000 0.887 161 P CB 0.236 31.927 31.700 -0.015 0.000 0.792 162 D N -2.371 117.988 120.400 -0.068 0.000 2.424 162 D HA 0.130 4.770 4.640 -0.000 0.000 0.220 162 D C 1.843 178.103 176.300 -0.066 0.000 1.150 162 D CA 0.232 54.203 54.000 -0.050 0.000 0.831 162 D CB -0.260 40.521 40.800 -0.032 0.000 0.981 162 D HN 0.137 nan 8.370 nan 0.000 0.500 163 G N 1.301 110.042 108.800 -0.099 0.000 2.418 163 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 163 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 163 G C 1.403 176.266 174.900 -0.062 0.000 1.158 163 G CA 0.413 45.450 45.100 -0.105 0.000 0.771 163 G HN 0.283 nan 8.290 nan 0.000 0.545 164 E N -0.149 120.023 120.200 -0.046 0.000 2.110 164 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 164 E C 2.350 178.938 176.600 -0.020 0.000 0.988 164 E CA 0.924 57.307 56.400 -0.029 0.000 0.804 164 E CB 0.050 29.738 29.700 -0.021 0.000 0.745 164 E HN 0.299 nan 8.360 nan 0.000 0.458 165 E N 0.181 120.370 120.200 -0.019 0.000 2.008 165 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 165 E C 2.304 178.900 176.600 -0.006 0.000 0.986 165 E CA 0.893 57.288 56.400 -0.009 0.000 0.807 165 E CB -0.612 29.085 29.700 -0.005 0.000 0.766 165 E HN 0.136 nan 8.360 nan 0.000 0.450 166 V N 2.075 121.982 119.914 -0.011 0.000 2.428 166 V HA -0.332 3.788 4.120 -0.000 0.000 0.255 166 V C 2.404 178.494 176.094 -0.006 0.000 1.080 166 V CA 1.989 64.286 62.300 -0.006 0.000 1.083 166 V CB -0.993 30.817 31.823 -0.022 0.000 0.665 166 V HN 0.280 nan 8.190 nan 0.000 0.461 167 A N -0.424 122.386 122.820 -0.016 0.000 1.933 167 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 167 A C 2.250 179.833 177.584 -0.003 0.000 1.175 167 A CA 1.817 53.845 52.037 -0.015 0.000 0.628 167 A CB -0.445 18.542 19.000 -0.022 0.000 0.814 167 A HN 0.564 nan 8.150 nan 0.000 0.444 168 K N 0.011 120.411 120.400 0.001 0.000 2.281 168 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 168 K C 1.261 177.871 176.600 0.016 0.000 1.046 168 K CA 1.550 57.841 56.287 0.007 0.000 0.938 168 K CB -0.114 32.390 32.500 0.007 0.000 0.737 168 K HN 0.742 nan 8.250 nan 0.000 0.458 169 K N -0.537 119.877 120.400 0.023 0.000 2.455 169 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 169 K C 0.929 177.557 176.600 0.045 0.000 1.027 169 K CA 0.182 56.494 56.287 0.041 0.000 1.113 169 K CB 0.909 33.444 32.500 0.058 0.000 0.850 169 K HN -0.235 nan 8.250 nan 0.000 0.503 170 T N -0.246 114.323 114.554 0.024 0.000 3.023 170 T HA 0.182 4.531 4.350 -0.000 0.000 0.253 170 T C 1.289 175.998 174.700 0.015 0.000 1.038 170 T CA 0.847 62.956 62.100 0.017 0.000 0.962 170 T CB 0.018 68.883 68.868 -0.004 0.000 1.018 170 T HN 0.576 nan 8.240 nan 0.000 0.521 171 G N 2.548 111.358 108.800 0.015 0.000 2.284 171 G HA2 -0.437 3.522 3.960 -0.000 0.000 0.268 171 G HA3 -0.437 3.522 3.960 -0.000 0.000 0.268 171 G C 0.835 175.737 174.900 0.003 0.000 0.980 171 G CA 1.088 46.195 45.100 0.012 0.000 0.631 171 G HN 0.783 nan 8.290 nan 0.000 0.548 172 N N 0.422 119.121 118.700 -0.002 0.000 2.588 172 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 172 N C 1.602 177.106 175.510 -0.010 0.000 1.094 172 N CA 1.192 54.236 53.050 -0.010 0.000 0.921 172 N CB -0.239 38.238 38.487 -0.017 0.000 0.959 172 N HN 0.602 nan 8.380 nan 0.000 0.448 173 E N 0.745 120.941 120.200 -0.006 0.000 2.347 173 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 173 E C 0.717 177.314 176.600 -0.004 0.000 1.008 173 E CA 0.683 57.079 56.400 -0.006 0.000 0.852 173 E CB 0.242 29.940 29.700 -0.004 0.000 0.783 173 E HN 0.334 nan 8.360 nan 0.000 0.505 174 K N -0.742 119.657 120.400 -0.003 0.000 2.437 174 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 174 K C 0.317 176.914 176.600 -0.004 0.000 1.024 174 K CA 0.022 56.308 56.287 -0.002 0.000 1.148 174 K CB 1.086 33.587 32.500 0.001 0.000 0.860 174 K HN -0.043 nan 8.250 nan 0.000 0.515 175 V N -1.101 118.809 119.914 -0.007 0.000 3.380 175 V HA 0.275 4.395 4.120 -0.000 0.000 0.307 175 V C 1.151 177.238 176.094 -0.012 0.000 1.434 175 V CA 0.376 62.670 62.300 -0.010 0.000 1.075 175 V CB 0.551 32.365 31.823 -0.014 0.000 0.954 175 V HN 0.469 nan 8.190 nan 0.000 0.444 176 G N 1.204 109.998 108.800 -0.010 0.000 2.194 176 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 176 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 176 G C 0.118 175.010 174.900 -0.014 0.000 0.987 176 G CA -0.022 45.071 45.100 -0.011 0.000 0.635 176 G HN 0.471 nan 8.290 nan 0.000 0.520 177 I N 2.235 122.795 120.570 -0.017 0.000 2.352 177 I HA 0.424 4.593 4.170 -0.000 0.000 0.290 177 I C 0.496 176.603 176.117 -0.017 0.000 1.036 177 I CA -0.209 61.079 61.300 -0.021 0.000 1.336 177 I CB 1.003 38.987 38.000 -0.028 0.000 1.407 177 I HN 0.226 nan 8.210 nan 0.000 0.497 178 K N 4.003 124.393 120.400 -0.016 0.000 2.469 178 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 178 K C 0.302 176.895 176.600 -0.013 0.000 0.939 178 K CA -0.767 55.512 56.287 -0.012 0.000 0.812 178 K CB 2.180 34.675 32.500 -0.008 0.000 1.301 178 K HN 0.709 nan 8.250 nan 0.000 0.433 179 G N 0.029 108.821 108.800 -0.012 0.000 2.157 179 G HA2 0.016 3.976 3.960 -0.000 0.000 0.239 179 G HA3 0.016 3.976 3.960 -0.000 0.000 0.239 179 G C 0.285 175.174 174.900 -0.019 0.000 0.982 179 G CA -0.056 45.037 45.100 -0.012 0.000 0.650 179 G HN 1.344 nan 8.290 nan 0.000 0.527 180 G N -1.063 107.722 108.800 -0.025 0.000 2.320 180 G HA2 0.579 4.539 3.960 -0.000 0.000 0.297 180 G HA3 0.579 4.539 3.960 -0.000 0.000 0.297 180 G C -0.190 174.684 174.900 -0.042 0.000 1.344 180 G CA -0.172 44.905 45.100 -0.038 0.000 0.851 180 G HN 1.438 nan 8.290 nan 0.000 0.567 181 I N -1.292 119.244 120.570 -0.056 0.000 3.110 181 I HA 0.770 4.939 4.170 -0.000 0.000 0.314 181 I C 0.357 176.447 176.117 -0.046 0.000 1.020 181 I CA -0.683 60.589 61.300 -0.047 0.000 1.169 181 I CB 1.375 39.346 38.000 -0.049 0.000 1.437 181 I HN 0.363 nan 8.210 nan 0.000 0.595 182 S N 2.345 118.023 115.700 -0.037 0.000 2.617 182 S HA 0.607 5.077 4.470 -0.000 0.000 0.283 182 S C -0.208 174.379 174.600 -0.022 0.000 1.189 182 S CA -0.579 57.590 58.200 -0.052 0.000 1.036 182 S CB 1.292 64.460 63.200 -0.054 0.000 1.014 182 S HN 0.416 nan 8.310 nan 0.000 0.522 183 I N 3.370 123.904 120.570 -0.060 0.000 2.355 183 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 183 I C -0.838 175.231 176.117 -0.080 0.000 0.999 183 I CA -0.580 60.703 61.300 -0.027 0.000 1.163 183 I CB 0.779 38.751 38.000 -0.048 0.000 1.316 183 I HN 0.471 nan 8.210 nan 0.000 0.454 184 L N 3.931 125.112 121.223 -0.071 0.000 2.503 184 L HA 1.118 5.458 4.340 -0.000 0.000 0.248 184 L C -0.330 176.487 176.870 -0.088 0.000 1.126 184 L CA -0.834 53.959 54.840 -0.078 0.000 0.929 184 L CB 1.566 43.586 42.059 -0.065 0.000 1.544 184 L HN 0.578 nan 8.230 nan 0.000 0.404 185 G N -1.156 107.600 108.800 -0.073 0.000 2.362 185 G HA2 0.326 4.286 3.960 -0.000 0.000 0.189 185 G HA3 0.326 4.286 3.960 -0.000 0.000 0.189 185 G C 0.044 174.914 174.900 -0.050 0.000 1.374 185 G CA -0.009 45.048 45.100 -0.072 0.000 1.140 185 G HN 1.185 nan 8.290 nan 0.000 0.611 186 T N -1.291 113.247 114.554 -0.027 0.000 2.904 186 T HA -0.056 4.293 4.350 -0.000 0.000 0.267 186 T C 2.341 177.040 174.700 -0.001 0.000 1.059 186 T CA 2.716 64.810 62.100 -0.010 0.000 1.137 186 T CB -0.133 68.737 68.868 0.004 0.000 0.879 186 T HN 1.329 nan 8.240 nan 0.000 0.467 187 T N -2.816 111.742 114.554 0.008 0.000 3.000 187 T HA 0.543 4.893 4.350 -0.000 0.000 0.248 187 T C 1.933 176.694 174.700 0.101 0.000 1.034 187 T CA 0.726 62.860 62.100 0.057 0.000 1.060 187 T CB 0.084 68.988 68.868 0.060 0.000 0.983 187 T HN 0.848 nan 8.240 nan 0.000 0.482 188 G N 0.716 109.504 108.800 -0.019 0.000 2.218 188 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 188 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 188 G C -0.140 174.492 174.900 -0.446 0.000 0.994 188 G CA -0.326 44.630 45.100 -0.240 0.000 0.637 188 G HN 0.539 nan 8.290 nan 0.000 0.505 189 F N -0.019 119.851 119.950 -0.134 0.000 2.556 189 F HA 0.716 5.243 4.527 -0.000 0.000 0.327 189 F C 0.392 176.112 175.800 -0.133 0.000 1.059 189 F CA -1.244 56.669 58.000 -0.146 0.000 0.953 189 F CB 2.298 41.222 39.000 -0.126 0.000 1.227 189 F HN -0.048 nan 8.300 nan 0.000 0.478 190 V N 1.501 121.445 119.914 0.050 0.000 2.350 190 V HA 0.225 4.344 4.120 -0.000 0.000 0.276 190 V C -0.302 175.800 176.094 0.015 0.000 1.028 190 V CA -0.702 61.609 62.300 0.018 0.000 0.860 190 V CB 1.167 32.971 31.823 -0.031 0.000 0.990 190 V HN 0.621 nan 8.190 nan 0.000 0.453 191 E N 8.703 128.874 120.200 -0.048 0.000 2.299 191 E HA 0.165 4.514 4.350 -0.000 0.000 0.272 191 E C -2.099 174.295 176.600 -0.345 0.000 1.043 191 E CA -1.843 54.371 56.400 -0.310 0.000 0.895 191 E CB 0.935 30.310 29.700 -0.542 0.000 1.011 191 E HN 0.396 nan 8.360 nan 0.000 0.432 192 P HA -0.028 nan 4.420 nan 0.000 0.235 192 P C -0.898 176.223 177.300 -0.298 0.000 1.765 192 P CA -0.165 62.827 63.100 -0.180 0.000 1.034 192 P CB -0.610 31.038 31.700 -0.087 0.000 1.984 193 W N 2.852 123.967 121.300 -0.309 0.000 2.489 193 W HA 0.141 4.801 4.660 -0.001 0.000 0.327 193 W C 1.157 177.491 176.519 -0.307 0.000 1.436 193 W CA -0.376 56.766 57.345 -0.339 0.000 1.315 193 W CB 0.166 29.424 29.460 -0.336 0.000 1.373 193 W HN 0.370 nan 8.180 nan 0.000 0.557 194 C N 0.555 119.928 119.300 0.121 0.000 3.284 194 C HA 0.383 4.843 4.460 -0.000 0.000 0.348 194 C C 1.199 176.204 174.990 0.026 0.000 1.448 194 C CA -1.496 57.556 59.018 0.057 0.000 1.223 194 C CB 1.557 29.324 27.740 0.045 0.000 1.588 194 C HN 0.723 nan 8.230 nan 0.000 0.451 195 K N 0.551 120.962 120.400 0.018 0.000 2.057 195 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 195 K C 1.847 178.459 176.600 0.020 0.000 1.050 195 K CA 2.021 58.313 56.287 0.009 0.000 0.935 195 K CB -0.249 32.264 32.500 0.022 0.000 0.715 195 K HN 0.655 nan 8.250 nan 0.000 0.439 196 K N 1.734 122.144 120.400 0.017 0.000 2.074 196 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 196 K C 1.948 178.555 176.600 0.012 0.000 1.048 196 K CA 1.154 57.445 56.287 0.007 0.000 0.926 196 K CB -0.453 32.046 32.500 -0.002 0.000 0.713 196 K HN 0.055 nan 8.250 nan 0.000 0.444 197 L N 0.035 121.264 121.223 0.010 0.000 2.027 197 L HA -0.080 4.259 4.340 -0.000 0.000 0.206 197 L C 2.010 178.909 176.870 0.048 0.000 1.074 197 L CA 1.466 56.298 54.840 -0.014 0.000 0.745 197 L CB -0.546 41.444 42.059 -0.115 0.000 0.898 197 L HN 0.077 nan 8.230 nan 0.000 0.433 198 V N 0.035 120.018 119.914 0.116 0.000 2.392 198 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 198 V C 2.482 178.693 176.094 0.194 0.000 1.059 198 V CA 2.167 64.581 62.300 0.190 0.000 1.051 198 V CB -0.743 31.120 31.823 0.067 0.000 0.658 198 V HN 0.541 nan 8.190 nan 0.000 0.455 199 E N -0.273 119.995 120.200 0.113 0.000 2.107 199 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 199 E C 2.283 178.952 176.600 0.115 0.000 0.982 199 E CA 1.600 58.062 56.400 0.103 0.000 0.809 199 E CB -0.328 29.405 29.700 0.056 0.000 0.756 199 E HN 0.574 nan 8.360 nan 0.000 0.459 200 T N 1.502 116.111 114.554 0.092 0.000 2.708 200 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 200 T C 1.855 176.645 174.700 0.150 0.000 1.037 200 T CA 1.277 63.461 62.100 0.140 0.000 1.146 200 T CB -0.108 68.817 68.868 0.095 0.000 0.865 200 T HN 0.062 nan 8.240 nan 0.000 0.435 201 K N 0.421 120.842 120.400 0.036 0.000 2.211 201 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 201 K C 2.185 178.796 176.600 0.017 0.000 1.050 201 K CA 0.651 56.865 56.287 -0.121 0.000 0.945 201 K CB -0.209 32.085 32.500 -0.344 0.000 0.732 201 K HN 0.161 nan 8.250 nan 0.000 0.451 202 L N 1.528 122.887 121.223 0.227 0.000 2.056 202 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 202 L C 1.634 178.553 176.870 0.082 0.000 1.078 202 L CA 1.798 56.761 54.840 0.204 0.000 0.749 202 L CB -0.261 41.900 42.059 0.170 0.000 0.901 202 L HN 0.006 nan 8.230 nan 0.000 0.433 203 K N -0.365 120.104 120.400 0.116 0.000 2.097 203 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 203 K C 2.102 178.711 176.600 0.014 0.000 1.049 203 K CA 1.777 58.143 56.287 0.132 0.000 0.933 203 K CB -0.281 32.421 32.500 0.336 0.000 0.717 203 K HN 0.384 nan 8.250 nan 0.000 0.442 204 I N 1.012 121.546 120.570 -0.060 0.000 2.286 204 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 204 I C 2.285 178.346 176.117 -0.093 0.000 1.115 204 I CA 0.916 62.084 61.300 -0.220 0.000 1.392 204 I CB -0.305 37.444 38.000 -0.419 0.000 1.065 204 I HN 0.119 nan 8.210 nan 0.000 0.418 205 A N 0.268 122.935 122.820 -0.255 0.000 2.209 205 A HA -0.045 4.275 4.320 -0.000 0.000 0.212 205 A C 2.178 179.911 177.584 0.248 0.000 1.158 205 A CA 0.724 52.604 52.037 -0.262 0.000 0.742 205 A CB -0.309 18.264 19.000 -0.711 0.000 0.790 205 A HN 0.295 nan 8.150 nan 0.000 0.472 206 M N -0.731 118.943 119.600 0.124 0.000 2.562 206 M HA -0.041 4.438 4.480 -0.000 0.000 0.257 206 M C 1.438 177.753 176.300 0.025 0.000 1.099 206 M CA 0.851 56.180 55.300 0.048 0.000 1.099 206 M CB -0.728 31.844 32.600 -0.046 0.000 1.427 206 M HN 0.537 nan 8.290 nan 0.000 0.489 207 Q N -0.757 119.024 119.800 -0.032 0.000 2.451 207 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 207 Q C -0.665 175.100 176.000 -0.392 0.000 0.947 207 Q CA 0.593 56.232 55.803 -0.273 0.000 0.937 207 Q CB 0.232 28.680 28.738 -0.482 0.000 1.025 207 Q HN 0.409 nan 8.270 nan 0.000 0.511 208 Y N -1.901 118.520 120.300 0.201 0.000 2.409 208 Y HA 0.175 4.725 4.550 -0.000 0.000 0.343 208 Y C 0.703 176.778 175.900 0.293 0.000 0.973 208 Y CA -1.037 57.198 58.100 0.225 0.000 1.064 208 Y CB 1.098 39.712 38.460 0.257 0.000 1.207 208 Y HN -0.064 nan 8.280 nan 0.000 0.452 209 H N 1.894 121.129 119.070 0.275 0.000 2.343 209 H HA 0.230 4.786 4.556 -0.000 0.000 0.303 209 H C -0.086 175.374 175.328 0.219 0.000 1.068 209 H CA 1.204 57.389 56.048 0.227 0.000 1.359 209 H CB 0.495 30.317 29.762 0.100 0.000 1.402 209 H HN 0.521 nan 8.280 nan 0.000 0.515 210 R N 0.885 121.399 120.500 0.023 0.000 2.346 210 R HA 0.420 4.759 4.340 -0.000 0.000 0.311 210 R C -0.738 175.611 176.300 0.081 0.000 0.983 210 R CA -0.542 55.487 56.100 -0.118 0.000 0.880 210 R CB 1.771 31.784 30.300 -0.477 0.000 1.100 210 R HN 0.360 nan 8.270 nan 0.000 0.453 211 I N -1.620 119.050 120.570 0.168 0.000 2.722 211 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 211 I C -0.865 175.329 176.117 0.129 0.000 1.161 211 I CA -1.158 60.245 61.300 0.171 0.000 1.032 211 I CB 2.463 40.457 38.000 -0.010 0.000 1.244 211 I HN 0.550 nan 8.210 nan 0.000 0.421 212 A N 6.914 129.804 122.820 0.116 0.000 2.252 212 A HA 0.731 5.051 4.320 -0.000 0.000 0.309 212 A C -0.339 177.299 177.584 0.091 0.000 1.285 212 A CA -0.516 51.486 52.037 -0.058 0.000 0.900 212 A CB 0.170 19.120 19.000 -0.084 0.000 1.157 212 A HN 0.711 nan 8.150 nan 0.000 0.536 213 I N 3.817 124.377 120.570 -0.017 0.000 2.281 213 I HA 0.219 4.388 4.170 -0.000 0.000 0.293 213 I C 0.821 176.982 176.117 0.073 0.000 1.085 213 I CA -0.004 61.332 61.300 0.059 0.000 1.257 213 I CB 0.775 38.664 38.000 -0.186 0.000 1.430 213 I HN 0.729 nan 8.210 nan 0.000 0.489 214 T N 0.166 114.864 114.554 0.240 0.000 2.945 214 T HA 0.298 4.648 4.350 -0.000 0.000 0.286 214 T C 1.100 175.936 174.700 0.227 0.000 1.025 214 T CA -0.345 61.884 62.100 0.214 0.000 1.039 214 T CB 1.805 70.856 68.868 0.305 0.000 1.068 214 T HN 0.624 nan 8.240 nan 0.000 0.497 215 T N -1.260 113.408 114.554 0.189 0.000 3.043 215 T HA 0.469 4.818 4.350 -0.000 0.000 0.263 215 T C 1.050 175.871 174.700 0.202 0.000 1.094 215 T CA 0.387 62.585 62.100 0.164 0.000 1.127 215 T CB -0.321 68.641 68.868 0.157 0.000 0.905 215 T HN 1.219 nan 8.240 nan 0.000 0.490 216 G N 0.081 109.038 108.800 0.262 0.000 2.554 216 G HA2 0.459 4.418 3.960 -0.000 0.000 0.306 216 G HA3 0.459 4.418 3.960 -0.000 0.000 0.306 216 G C -0.047 175.009 174.900 0.259 0.000 1.320 216 G CA -0.522 44.715 45.100 0.229 0.000 0.800 216 G HN -0.003 nan 8.290 nan 0.000 0.481 217 R N 0.166 120.770 120.500 0.174 0.000 2.081 217 R HA 0.024 4.363 4.340 -0.000 0.000 0.235 217 R C 2.292 178.780 176.300 0.313 0.000 1.131 217 R CA 2.247 58.451 56.100 0.173 0.000 0.960 217 R CB -0.415 29.918 30.300 0.054 0.000 0.856 217 R HN 0.517 nan 8.270 nan 0.000 0.436 218 K N -0.434 120.131 120.400 0.274 0.000 2.057 218 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 218 K C 2.083 178.983 176.600 0.500 0.000 1.049 218 K CA 1.375 57.878 56.287 0.360 0.000 0.931 218 K CB -0.228 32.437 32.500 0.275 0.000 0.714 218 K HN 0.248 nan 8.250 nan 0.000 0.440 219 A N 0.950 124.104 122.820 0.557 0.000 1.902 219 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 219 A C 1.948 179.767 177.584 0.391 0.000 1.181 219 A CA 1.259 53.538 52.037 0.403 0.000 0.623 219 A CB -0.906 18.299 19.000 0.342 0.000 0.818 219 A HN 0.595 nan 8.150 nan 0.000 0.443 220 W N 0.590 122.009 121.300 0.198 0.000 2.338 220 W HA -0.160 4.500 4.660 -0.000 0.000 0.304 220 W C 1.746 178.338 176.519 0.123 0.000 1.212 220 W CA 1.930 59.357 57.345 0.138 0.000 1.264 220 W CB -0.234 29.288 29.460 0.102 0.000 1.142 220 W HN 0.257 nan 8.180 nan 0.000 0.512 221 L N -0.747 120.726 121.223 0.417 0.000 2.093 221 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 221 L C 2.389 179.312 176.870 0.089 0.000 1.085 221 L CA 1.482 56.447 54.840 0.209 0.000 0.755 221 L CB -1.147 41.090 42.059 0.297 0.000 0.904 221 L HN 0.067 nan 8.230 nan 0.000 0.435 222 Y N 0.637 120.974 120.300 0.061 0.000 2.145 222 Y HA -0.280 4.269 4.550 -0.000 0.000 0.286 222 Y C 2.513 178.399 175.900 -0.025 0.000 1.145 222 Y CA 1.426 59.533 58.100 0.011 0.000 1.148 222 Y CB -0.261 38.214 38.460 0.025 0.000 0.981 222 Y HN 0.105 nan 8.280 nan 0.000 0.507 223 A N 0.623 123.523 122.820 0.133 0.000 1.933 223 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 223 A C 2.302 179.816 177.584 -0.117 0.000 1.175 223 A CA 1.548 53.656 52.037 0.119 0.000 0.628 223 A CB -0.558 18.494 19.000 0.087 0.000 0.814 223 A HN 0.429 nan 8.150 nan 0.000 0.444 224 R N -0.400 119.914 120.500 -0.311 0.000 2.105 224 R HA -0.151 4.188 4.340 -0.000 0.000 0.239 224 R C 2.209 178.344 176.300 -0.275 0.000 1.135 224 R CA 1.810 57.672 56.100 -0.396 0.000 0.967 224 R CB -0.327 29.628 30.300 -0.575 0.000 0.861 224 R HN 0.682 nan 8.270 nan 0.000 0.442 225 K N 0.450 120.678 120.400 -0.287 0.000 2.067 225 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 225 K C 1.638 177.995 176.600 -0.405 0.000 1.048 225 K CA 0.800 56.906 56.287 -0.302 0.000 0.954 225 K CB 0.256 32.584 32.500 -0.287 0.000 0.737 225 K HN -0.158 nan 8.250 nan 0.000 0.444 226 K N -0.161 119.854 120.400 -0.642 0.000 2.361 226 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 226 K C 0.033 175.989 176.600 -1.073 0.000 1.039 226 K CA 0.609 56.326 56.287 -0.949 0.000 1.001 226 K CB 0.406 32.042 32.500 -1.440 0.000 0.795 226 K HN 0.113 nan 8.250 nan 0.000 0.495 227 F N 1.313 121.169 119.950 -0.157 0.000 2.566 227 F HA 0.242 4.768 4.527 -0.001 0.000 0.347 227 F C -1.683 174.131 175.800 0.023 0.000 1.515 227 F CA -2.267 55.728 58.000 -0.008 0.000 1.103 227 F CB 1.134 40.108 39.000 -0.045 0.000 1.385 227 F HN -0.148 nan 8.300 nan 0.000 0.560 228 P HA -0.261 nan 4.420 nan 0.000 0.217 228 P C 1.101 178.407 177.300 0.009 0.000 1.151 228 P CA 1.797 64.883 63.100 -0.022 0.000 0.849 228 P CB 0.241 31.901 31.700 -0.066 0.000 0.787 229 E N -0.747 119.478 120.200 0.042 0.000 2.485 229 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 229 E C -0.468 176.035 176.600 -0.161 0.000 1.098 229 E CA -0.051 56.316 56.400 -0.056 0.000 0.878 229 E CB -0.759 28.883 29.700 -0.098 0.000 0.939 229 E HN 0.328 nan 8.360 nan 0.000 0.503 230 Y N 0.915 121.208 120.300 -0.013 0.000 2.352 230 Y HA 0.287 4.837 4.550 -0.000 0.000 0.339 230 Y C 0.259 176.086 175.900 -0.121 0.000 0.992 230 Y CA -1.275 56.800 58.100 -0.041 0.000 1.100 230 Y CB 1.751 40.184 38.460 -0.045 0.000 1.192 230 Y HN -0.119 nan 8.280 nan 0.000 0.458 231 Q N 6.773 126.560 119.800 -0.021 0.000 2.281 231 Q HA 0.208 4.548 4.340 -0.000 0.000 0.267 231 Q C -2.602 173.235 176.000 -0.272 0.000 1.053 231 Q CA -2.188 53.428 55.803 -0.310 0.000 0.905 231 Q CB 0.674 28.998 28.738 -0.690 0.000 1.195 231 Q HN 0.237 nan 8.270 nan 0.000 0.398 232 P HA 0.140 nan 4.420 nan 0.000 0.282 232 P C -1.192 176.003 177.300 -0.175 0.000 1.262 232 P CA 0.081 63.012 63.100 -0.283 0.000 0.773 232 P CB 0.400 31.659 31.700 -0.734 0.000 0.879 233 F N 1.518 121.711 119.950 0.405 0.000 2.576 233 F HA 0.349 4.876 4.527 -0.001 0.000 0.313 233 F C 0.015 176.093 175.800 0.463 0.000 1.078 233 F CA -1.038 57.236 58.000 0.457 0.000 0.921 233 F CB 2.112 41.398 39.000 0.477 0.000 1.232 233 F HN -0.019 nan 8.300 nan 0.000 0.459 234 V N 3.279 123.477 119.914 0.474 0.000 2.347 234 V HA 0.240 4.360 4.120 -0.000 0.000 0.280 234 V C -0.441 175.859 176.094 0.343 0.000 1.021 234 V CA -0.114 62.423 62.300 0.396 0.000 0.847 234 V CB 1.040 33.031 31.823 0.280 0.000 0.990 234 V HN 0.740 nan 8.190 nan 0.000 0.444 235 F N 2.763 122.922 119.950 0.348 0.000 2.706 235 F HA 0.458 4.985 4.527 -0.001 0.000 0.313 235 F C 1.699 177.422 175.800 -0.127 0.000 1.096 235 F CA 0.635 58.779 58.000 0.240 0.000 1.219 235 F CB 0.589 39.655 39.000 0.111 0.000 1.051 235 F HN 0.756 nan 8.300 nan 0.000 0.568 236 G N 1.294 110.111 108.800 0.027 0.000 2.660 236 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.321 236 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.321 236 G C 1.026 175.780 174.900 -0.244 0.000 1.246 236 G CA 1.119 46.093 45.100 -0.210 0.000 1.000 236 G HN 0.635 nan 8.290 nan 0.000 0.550 237 V N -1.746 117.874 119.914 -0.491 0.000 3.649 237 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 237 V C 1.250 177.124 176.094 -0.367 0.000 1.281 237 V CA 1.419 63.509 62.300 -0.350 0.000 1.143 237 V CB -0.263 31.372 31.823 -0.313 0.000 0.892 237 V HN 0.669 nan 8.190 nan 0.000 0.441 238 H N 0.595 119.585 119.070 -0.133 0.000 2.794 238 H HA 0.406 4.961 4.556 -0.000 0.000 0.256 238 H C 1.406 176.698 175.328 -0.060 0.000 1.637 238 H CA 0.013 56.036 56.048 -0.041 0.000 1.222 238 H CB 0.197 29.948 29.762 -0.018 0.000 1.545 238 H HN 0.456 nan 8.280 nan 0.000 0.518 239 I N -0.064 120.383 120.570 -0.205 0.000 2.353 239 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 239 I C 1.810 177.725 176.117 -0.338 0.000 1.119 239 I CA 0.820 61.823 61.300 -0.495 0.000 1.417 239 I CB 0.107 37.344 38.000 -1.271 0.000 1.078 239 I HN 0.185 nan 8.210 nan 0.000 0.421 240 D N 0.888 121.241 120.400 -0.078 0.000 2.133 240 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 240 D C 2.058 178.353 176.300 -0.007 0.000 0.997 240 D CA 1.225 55.272 54.000 0.078 0.000 0.840 240 D CB -0.195 40.728 40.800 0.205 0.000 0.947 240 D HN 0.313 nan 8.370 nan 0.000 0.452 241 E N 0.802 121.001 120.200 -0.001 0.000 2.051 241 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 241 E C 2.161 178.670 176.600 -0.152 0.000 0.991 241 E CA 0.805 57.199 56.400 -0.010 0.000 0.799 241 E CB -0.375 29.379 29.700 0.089 0.000 0.748 241 E HN 0.219 nan 8.360 nan 0.000 0.449 242 A N 1.123 123.703 122.820 -0.401 0.000 1.972 242 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 242 A C 2.284 179.644 177.584 -0.375 0.000 1.169 242 A CA 0.935 52.518 52.037 -0.756 0.000 0.635 242 A CB -0.681 17.496 19.000 -1.371 0.000 0.810 242 A HN 0.210 nan 8.150 nan 0.000 0.446 243 L N -0.930 120.143 121.223 -0.251 0.000 2.549 243 L HA -0.114 4.225 4.340 -0.000 0.000 0.229 243 L C 1.959 178.798 176.870 -0.053 0.000 1.158 243 L CA 0.854 55.614 54.840 -0.133 0.000 0.842 243 L CB -0.289 41.720 42.059 -0.083 0.000 0.952 243 L HN 0.385 nan 8.230 nan 0.000 0.452 244 K N -1.415 118.955 120.400 -0.050 0.000 2.432 244 K HA -0.051 4.269 4.320 -0.000 0.000 0.196 244 K C 0.842 177.438 176.600 -0.005 0.000 1.038 244 K CA -0.060 56.217 56.287 -0.018 0.000 0.986 244 K CB -0.075 32.417 32.500 -0.014 0.000 0.782 244 K HN 0.240 nan 8.250 nan 0.000 0.485 245 H N 2.679 121.685 119.070 -0.107 0.000 3.001 245 H HA -0.007 4.548 4.556 -0.000 0.000 0.334 245 H C -1.817 173.477 175.328 -0.058 0.000 1.034 245 H CA -0.837 55.158 56.048 -0.089 0.000 1.420 245 H CB 1.276 30.961 29.762 -0.128 0.000 1.405 245 H HN -0.019 nan 8.280 nan 0.000 0.593 246 P HA 0.086 nan 4.420 nan 0.000 0.255 246 P C 0.711 178.020 177.300 0.014 0.000 1.248 246 P CA 0.238 63.283 63.100 -0.092 0.000 0.807 246 P CB 0.575 32.200 31.700 -0.125 0.000 1.150 247 G N 0.344 109.226 108.800 0.138 0.000 2.882 247 G HA2 0.208 4.167 3.960 -0.000 0.000 0.164 247 G HA3 0.208 4.167 3.960 -0.000 0.000 0.164 247 G C -0.373 174.466 174.900 -0.101 0.000 1.429 247 G CA -0.269 44.830 45.100 -0.002 0.000 1.059 247 G HN -0.108 nan 8.290 nan 0.000 0.581 248 E N 1.057 121.027 120.200 -0.383 0.000 2.152 248 E HA 0.324 4.674 4.350 -0.000 0.000 0.285 248 E C -0.499 176.111 176.600 0.017 0.000 1.043 248 E CA 0.156 56.479 56.400 -0.129 0.000 0.839 248 E CB 1.418 31.035 29.700 -0.139 0.000 1.069 248 E HN 0.242 nan 8.360 nan 0.000 0.399 249 K N 2.331 122.731 120.400 0.000 0.000 2.259 249 K HA 0.629 4.948 4.320 -0.000 0.000 0.252 249 K C -0.356 176.124 176.600 -0.200 0.000 0.936 249 K CA -0.622 55.608 56.287 -0.096 0.000 0.810 249 K CB 2.350 34.766 32.500 -0.140 0.000 1.143 249 K HN 0.369 nan 8.250 nan 0.000 0.427 250 I N 3.166 123.513 120.570 -0.372 0.000 2.619 250 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 250 I C -1.432 174.435 176.117 -0.415 0.000 1.100 250 I CA -0.952 60.026 61.300 -0.536 0.000 1.043 250 I CB 1.365 38.714 38.000 -1.085 0.000 1.239 250 I HN 0.569 nan 8.210 nan 0.000 0.420 251 I N 7.557 127.921 120.570 -0.343 0.000 2.321 251 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 251 I C -0.880 175.102 176.117 -0.225 0.000 0.998 251 I CA -0.730 60.405 61.300 -0.275 0.000 1.227 251 I CB 1.626 39.452 38.000 -0.289 0.000 1.368 251 I HN 0.164 nan 8.210 nan 0.000 0.466 252 V N 5.275 125.100 119.914 -0.150 0.000 2.531 252 V HA 0.916 5.035 4.120 -0.000 0.000 0.301 252 V C 0.211 176.278 176.094 -0.046 0.000 1.034 252 V CA -0.369 61.884 62.300 -0.079 0.000 0.865 252 V CB 1.490 33.334 31.823 0.034 0.000 0.995 252 V HN 0.985 nan 8.190 nan 0.000 0.424 253 G N 2.677 111.412 108.800 -0.108 0.000 2.506 253 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 253 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 253 G C -1.800 173.010 174.900 -0.150 0.000 1.425 253 G CA -0.640 44.440 45.100 -0.035 0.000 0.788 253 G HN 0.281 nan 8.290 nan 0.000 0.490 254 F N 0.268 120.215 119.950 -0.004 0.000 2.377 254 F HA 0.467 4.994 4.527 -0.000 0.000 0.328 254 F C -1.016 174.790 175.800 0.010 0.000 1.094 254 F CA -1.839 56.155 58.000 -0.011 0.000 1.093 254 F CB 1.825 40.821 39.000 -0.006 0.000 1.214 254 F HN 0.222 nan 8.300 nan 0.000 0.518 255 P HA -0.221 nan 4.420 nan 0.000 0.218 255 P C 1.663 179.029 177.300 0.109 0.000 1.154 255 P CA 2.303 65.468 63.100 0.108 0.000 0.872 255 P CB -0.014 31.737 31.700 0.086 0.000 0.790 256 G N -0.486 108.386 108.800 0.120 0.000 2.514 256 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 256 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 256 G C 1.455 176.403 174.900 0.080 0.000 1.198 256 G CA 0.890 46.038 45.100 0.081 0.000 0.780 256 G HN 0.250 nan 8.290 nan 0.000 0.565 257 L N -0.091 121.194 121.223 0.103 0.000 2.240 257 L HA 0.185 4.525 4.340 -0.000 0.000 0.211 257 L C 2.830 179.790 176.870 0.149 0.000 1.106 257 L CA 0.023 54.918 54.840 0.093 0.000 0.793 257 L CB -0.212 41.893 42.059 0.077 0.000 0.927 257 L HN 0.169 nan 8.230 nan 0.000 0.446 258 L N 0.377 121.707 121.223 0.178 0.000 2.093 258 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 258 L C 2.660 179.679 176.870 0.249 0.000 1.085 258 L CA 1.480 56.494 54.840 0.290 0.000 0.755 258 L CB -0.455 41.738 42.059 0.224 0.000 0.904 258 L HN 0.370 nan 8.230 nan 0.000 0.435 259 K N 0.229 120.696 120.400 0.113 0.000 2.217 259 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 259 K C 1.876 178.475 176.600 -0.002 0.000 1.051 259 K CA 1.121 57.421 56.287 0.023 0.000 0.952 259 K CB -0.215 32.292 32.500 0.012 0.000 0.736 259 K HN 0.253 nan 8.250 nan 0.000 0.453 260 I N 0.482 121.081 120.570 0.048 0.000 2.252 260 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 260 I C 2.456 178.596 176.117 0.040 0.000 1.102 260 I CA 1.204 62.521 61.300 0.029 0.000 1.385 260 I CB -0.284 37.736 38.000 0.035 0.000 1.064 260 I HN 0.361 nan 8.210 nan 0.000 0.414 261 W N 2.049 123.316 121.300 -0.055 0.000 2.407 261 W HA -0.066 4.594 4.660 -0.001 0.000 0.305 261 W C 2.457 178.952 176.519 -0.040 0.000 1.196 261 W CA 1.406 58.715 57.345 -0.059 0.000 1.311 261 W CB -0.546 28.876 29.460 -0.063 0.000 1.135 261 W HN 0.030 nan 8.180 nan 0.000 0.514 262 A N 0.566 122.909 122.820 -0.796 0.000 1.828 262 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 262 A C 2.205 179.471 177.584 -0.530 0.000 1.203 262 A CA 2.912 54.314 52.037 -1.058 0.000 0.614 262 A CB -1.327 17.271 19.000 -0.669 0.000 0.844 262 A HN 1.045 nan 8.150 nan 0.000 0.445 263 G N -3.293 105.331 108.800 -0.292 0.000 2.977 263 G HA2 0.248 4.208 3.960 -0.000 0.000 0.211 263 G HA3 0.248 4.208 3.960 -0.000 0.000 0.211 263 G C 0.094 174.922 174.900 -0.120 0.000 0.994 263 G CA 0.617 45.608 45.100 -0.181 0.000 0.795 263 G HN 1.867 nan 8.290 nan 0.000 0.518 264 S N -2.396 113.232 115.700 -0.120 0.000 2.622 264 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 264 S C 0.735 175.298 174.600 -0.062 0.000 1.112 264 S CA 0.601 58.757 58.200 -0.073 0.000 0.837 264 S CB 0.952 64.111 63.200 -0.067 0.000 1.082 264 S HN 1.486 nan 8.310 nan 0.000 0.456 265 R N 0.833 121.314 120.500 -0.032 0.000 2.159 265 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 265 R C 1.273 177.559 176.300 -0.023 0.000 1.131 265 R CA 2.648 58.738 56.100 -0.016 0.000 0.982 265 R CB -1.904 28.393 30.300 -0.004 0.000 0.868 265 R HN 0.930 nan 8.270 nan 0.000 0.453 266 D N -1.002 119.377 120.400 -0.035 0.000 2.305 266 D HA -0.032 4.608 4.640 -0.000 0.000 0.206 266 D C 1.677 177.945 176.300 -0.054 0.000 0.974 266 D CA 0.024 54.003 54.000 -0.035 0.000 0.871 266 D CB 0.115 40.895 40.800 -0.032 0.000 0.947 266 D HN 0.189 nan 8.370 nan 0.000 0.516 267 R N 0.318 120.767 120.500 -0.086 0.000 2.275 267 R HA 0.212 4.551 4.340 -0.000 0.000 0.199 267 R C 1.854 178.055 176.300 -0.165 0.000 0.989 267 R CA 0.029 56.049 56.100 -0.133 0.000 1.016 267 R CB -0.336 29.855 30.300 -0.183 0.000 0.918 267 R HN 0.378 nan 8.270 nan 0.000 0.473 268 I N 1.378 121.886 120.570 -0.104 0.000 2.072 268 I HA -0.314 3.855 4.170 -0.000 0.000 0.235 268 I C 2.334 178.466 176.117 0.025 0.000 1.058 268 I CA 1.692 62.976 61.300 -0.026 0.000 1.320 268 I CB -0.526 37.511 38.000 0.062 0.000 1.047 268 I HN 0.195 nan 8.210 nan 0.000 0.397 269 E N 1.334 121.546 120.200 0.019 0.000 2.209 269 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 269 E C 1.754 178.359 176.600 0.008 0.000 0.993 269 E CA 1.457 57.870 56.400 0.021 0.000 0.819 269 E CB -0.448 29.258 29.700 0.009 0.000 0.745 269 E HN 0.615 nan 8.360 nan 0.000 0.477 270 E N 0.519 120.708 120.200 -0.018 0.000 2.046 270 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 270 E C 2.316 178.903 176.600 -0.023 0.000 0.982 270 E CA 0.337 56.721 56.400 -0.027 0.000 0.800 270 E CB 0.022 29.693 29.700 -0.049 0.000 0.756 270 E HN 0.099 nan 8.360 nan 0.000 0.449 271 R N 0.575 121.044 120.500 -0.051 0.000 2.120 271 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 271 R C 2.107 178.466 176.300 0.098 0.000 1.123 271 R CA 1.019 57.100 56.100 -0.032 0.000 0.975 271 R CB -0.554 29.609 30.300 -0.228 0.000 0.866 271 R HN 0.144 nan 8.270 nan 0.000 0.446 272 A N 1.051 123.939 122.820 0.113 0.000 1.828 272 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 272 A C 2.178 179.797 177.584 0.059 0.000 1.203 272 A CA 1.487 53.591 52.037 0.112 0.000 0.614 272 A CB -0.489 18.560 19.000 0.080 0.000 0.844 272 A HN 0.200 nan 8.150 nan 0.000 0.445 273 R N -0.481 120.040 120.500 0.035 0.000 2.285 273 R HA -0.058 4.282 4.340 -0.000 0.000 0.213 273 R C 1.921 178.234 176.300 0.022 0.000 1.068 273 R CA 1.179 57.292 56.100 0.022 0.000 1.004 273 R CB -0.124 30.184 30.300 0.013 0.000 0.873 273 R HN 0.795 nan 8.270 nan 0.000 0.467 274 E N 0.148 120.363 120.200 0.026 0.000 2.481 274 E HA -0.090 4.259 4.350 -0.000 0.000 0.195 274 E C 0.714 177.335 176.600 0.035 0.000 1.047 274 E CA 0.550 56.963 56.400 0.021 0.000 0.867 274 E CB 0.443 30.148 29.700 0.007 0.000 0.858 274 E HN 0.202 nan 8.360 nan 0.000 0.513 275 E N -0.982 119.249 120.200 0.051 0.000 2.572 275 E HA 0.113 4.463 4.350 -0.000 0.000 0.220 275 E C 0.793 177.412 176.600 0.032 0.000 0.945 275 E CA 0.562 56.994 56.400 0.054 0.000 1.070 275 E CB 1.418 31.173 29.700 0.092 0.000 1.090 275 E HN 0.312 nan 8.360 nan 0.000 0.506 276 G N 1.613 110.429 108.800 0.026 0.000 2.160 276 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 276 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 276 G C 0.142 175.045 174.900 0.004 0.000 1.008 276 G CA 0.572 45.681 45.100 0.016 0.000 0.724 276 G HN 0.119 nan 8.290 nan 0.000 0.514 277 V N 0.306 120.220 119.914 -0.001 0.000 2.588 277 V HA 0.530 4.649 4.120 -0.000 0.000 0.304 277 V C 0.789 176.855 176.094 -0.047 0.000 1.042 277 V CA -1.115 61.163 62.300 -0.037 0.000 0.877 277 V CB 1.809 33.596 31.823 -0.060 0.000 0.996 277 V HN 0.498 nan 8.190 nan 0.000 0.425 278 R N 2.882 123.330 120.500 -0.086 0.000 2.537 278 R HA 0.460 4.799 4.340 -0.000 0.000 0.280 278 R C -1.198 175.027 176.300 -0.124 0.000 1.058 278 R CA -0.071 55.973 56.100 -0.094 0.000 1.057 278 R CB 0.917 31.142 30.300 -0.127 0.000 0.973 278 R HN 0.533 nan 8.270 nan 0.000 0.438 279 V N 5.746 125.619 119.914 -0.068 0.000 2.350 279 V HA 0.218 4.338 4.120 -0.000 0.000 0.285 279 V C -0.431 175.630 176.094 -0.055 0.000 1.014 279 V CA -0.780 61.484 62.300 -0.061 0.000 0.831 279 V CB 1.739 33.584 31.823 0.037 0.000 1.000 279 V HN 0.517 nan 8.190 nan 0.000 0.433 280 V N 6.190 126.052 119.914 -0.087 0.000 2.348 280 V HA 0.310 4.429 4.120 -0.000 0.000 0.270 280 V C 0.094 176.126 176.094 -0.102 0.000 1.037 280 V CA -0.466 61.808 62.300 -0.044 0.000 0.872 280 V CB 1.509 33.363 31.823 0.053 0.000 1.002 280 V HN 0.611 nan 8.190 nan 0.000 0.464 281 V N 7.320 127.171 119.914 -0.104 0.000 2.364 281 V HA 0.460 4.579 4.120 -0.000 0.000 0.272 281 V C 0.274 176.202 176.094 -0.276 0.000 1.036 281 V CA -0.219 61.987 62.300 -0.158 0.000 0.880 281 V CB 0.905 32.685 31.823 -0.071 0.000 0.991 281 V HN 0.771 nan 8.190 nan 0.000 0.460 282 I N 0.000 120.258 120.570 -0.520 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 60.877 61.300 -0.706 0.000 1.566 282 I CB 0.000 37.278 38.000 -1.203 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494