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 1m6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.741 174.900 -0.265 0.000 0.946 1 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 2 S N 0.717 116.218 115.700 -0.332 0.000 2.586 2 S HA 0.695 5.177 4.470 0.020 0.000 0.274 2 S C -0.686 173.582 174.600 -0.553 0.000 1.281 2 S CA -0.430 57.597 58.200 -0.288 0.000 1.035 2 S CB 0.350 63.461 63.200 -0.149 0.000 0.962 2 S HN 0.454 nan 8.310 nan 0.000 0.512 3 H N 0.538 119.609 119.070 0.002 0.000 2.946 3 H HA 0.589 5.158 4.556 0.021 0.000 0.365 3 H C -0.752 174.591 175.328 0.026 0.000 1.197 3 H CA -0.655 55.400 56.048 0.011 0.000 1.131 3 H CB 1.771 31.530 29.762 -0.005 0.000 1.849 3 H HN 0.702 nan 8.280 nan 0.000 0.555 4 S N 0.859 116.668 115.700 0.181 0.000 2.564 4 S HA 0.633 5.115 4.470 0.020 0.000 0.274 4 S C -0.735 173.943 174.600 0.131 0.000 1.124 4 S CA -0.949 57.328 58.200 0.128 0.000 0.869 4 S CB 2.731 65.984 63.200 0.088 0.000 1.105 4 S HN 0.603 nan 8.310 nan 0.000 0.472 5 M N 2.357 122.019 119.600 0.103 0.000 2.327 5 M HA 0.629 5.121 4.480 0.020 0.000 0.298 5 M C -1.640 174.656 176.300 -0.006 0.000 1.065 5 M CA -0.361 54.999 55.300 0.100 0.000 0.916 5 M CB 1.554 34.228 32.600 0.122 0.000 1.630 5 M HN 0.795 nan 8.290 nan 0.000 0.442 6 R N 3.500 123.954 120.500 -0.077 0.000 2.651 6 R HA 0.454 4.805 4.340 0.020 0.000 0.278 6 R C -2.143 173.849 176.300 -0.513 0.000 1.010 6 R CA -0.605 55.295 56.100 -0.334 0.000 0.896 6 R CB 2.057 32.137 30.300 -0.368 0.000 1.211 6 R HN 0.698 nan 8.270 nan 0.000 0.456 7 Y N 1.498 121.475 120.300 -0.538 0.000 2.364 7 Y HA 0.501 5.062 4.550 0.019 0.000 0.340 7 Y C -0.358 175.268 175.900 -0.457 0.000 0.975 7 Y CA -0.621 57.282 58.100 -0.329 0.000 1.089 7 Y CB 1.514 39.707 38.460 -0.444 0.000 1.192 7 Y HN 0.365 nan 8.280 nan 0.000 0.454 8 F N 3.174 123.274 119.950 0.250 0.000 2.493 8 F HA 0.473 5.012 4.527 0.019 0.000 0.329 8 F C -1.042 174.938 175.800 0.299 0.000 1.126 8 F CA -1.243 56.873 58.000 0.193 0.000 0.937 8 F CB 0.998 40.089 39.000 0.151 0.000 1.146 8 F HN 0.274 nan 8.300 nan 0.000 0.442 9 Y N 0.936 121.309 120.300 0.122 0.000 2.409 9 Y HA 0.611 5.173 4.550 0.019 0.000 0.339 9 Y C 0.115 175.957 175.900 -0.096 0.000 1.033 9 Y CA -1.953 56.055 58.100 -0.153 0.000 1.094 9 Y CB 2.132 40.425 38.460 -0.279 0.000 1.210 9 Y HN 0.399 nan 8.280 nan 0.000 0.456 10 T N 2.452 116.975 114.554 -0.052 0.000 2.890 10 T HA 0.707 5.069 4.350 0.020 0.000 0.295 10 T C -0.748 173.968 174.700 0.026 0.000 0.993 10 T CA -0.667 61.454 62.100 0.034 0.000 0.979 10 T CB 1.025 69.911 68.868 0.030 0.000 0.967 10 T HN 0.674 nan 8.240 nan 0.000 0.441 11 A N 4.443 127.379 122.820 0.192 0.000 2.291 11 A HA 0.825 5.157 4.320 0.020 0.000 0.311 11 A C -0.434 177.284 177.584 0.224 0.000 1.224 11 A CA -0.776 51.443 52.037 0.302 0.000 0.821 11 A CB 0.391 19.684 19.000 0.488 0.000 1.172 11 A HN 0.828 nan 8.150 nan 0.000 0.494 12 M N 3.027 122.731 119.600 0.173 0.000 2.085 12 M HA 0.318 4.810 4.480 0.020 0.000 0.309 12 M C 0.354 176.725 176.300 0.118 0.000 0.947 12 M CA -0.321 55.054 55.300 0.125 0.000 0.918 12 M CB 2.041 34.687 32.600 0.077 0.000 1.504 12 M HN 0.729 nan 8.290 nan 0.000 0.420 13 S N 3.034 118.810 115.700 0.127 0.000 2.603 13 S HA 0.672 5.154 4.470 0.020 0.000 0.268 13 S C -0.037 174.604 174.600 0.067 0.000 1.317 13 S CA -0.771 57.495 58.200 0.111 0.000 1.012 13 S CB 0.671 63.960 63.200 0.148 0.000 0.926 13 S HN 0.858 nan 8.310 nan 0.000 0.539 14 R N -0.493 120.041 120.500 0.056 0.000 2.837 14 R HA 0.341 4.693 4.340 0.020 0.000 0.245 14 R C -3.454 172.865 176.300 0.031 0.000 1.712 14 R CA -1.485 54.634 56.100 0.032 0.000 1.539 14 R CB -0.294 30.022 30.300 0.027 0.000 1.490 14 R HN 0.340 nan 8.270 nan 0.000 0.667 15 P HA -0.023 nan 4.420 nan 0.000 0.260 15 P C 0.977 178.289 177.300 0.022 0.000 1.172 15 P CA 2.008 65.127 63.100 0.033 0.000 0.760 15 P CB 0.784 32.505 31.700 0.037 0.000 0.773 16 G N 3.329 112.142 108.800 0.021 0.000 2.199 16 G HA2 -0.296 3.676 3.960 0.020 0.000 0.254 16 G HA3 -0.296 3.676 3.960 0.020 0.000 0.254 16 G C 0.606 175.514 174.900 0.013 0.000 0.982 16 G CA -0.256 44.853 45.100 0.015 0.000 0.632 16 G HN 0.574 nan 8.290 nan 0.000 0.529 17 R N 0.252 120.761 120.500 0.016 0.000 2.727 17 R HA 0.506 4.858 4.340 0.020 0.000 0.410 17 R C 1.003 177.314 176.300 0.019 0.000 1.101 17 R CA 0.356 56.464 56.100 0.014 0.000 1.045 17 R CB 0.618 30.924 30.300 0.012 0.000 1.380 17 R HN 1.485 nan 8.270 nan 0.000 0.587 18 G N 1.028 109.840 108.800 0.021 0.000 2.660 18 G HA2 -0.208 3.763 3.960 0.020 0.000 0.247 18 G HA3 -0.208 3.763 3.960 0.020 0.000 0.247 18 G C -0.702 174.218 174.900 0.034 0.000 1.328 18 G CA -0.909 44.205 45.100 0.024 0.000 0.884 18 G HN 0.142 nan 8.290 nan 0.000 0.531 19 E N 0.807 121.029 120.200 0.037 0.000 2.392 19 E HA 0.395 4.757 4.350 0.020 0.000 0.259 19 E C -1.977 174.663 176.600 0.066 0.000 1.108 19 E CA -1.328 55.101 56.400 0.048 0.000 0.916 19 E CB 0.118 29.844 29.700 0.043 0.000 0.989 19 E HN 0.262 nan 8.360 nan 0.000 0.432 20 P HA -0.018 nan 4.420 nan 0.000 0.262 20 P C -0.119 177.265 177.300 0.140 0.000 1.182 20 P CA 0.407 63.576 63.100 0.114 0.000 0.761 20 P CB 0.383 32.167 31.700 0.139 0.000 0.795 21 R N 3.373 123.951 120.500 0.130 0.000 2.491 21 R HA 0.330 4.681 4.340 0.020 0.000 0.283 21 R C -1.026 175.409 176.300 0.224 0.000 1.072 21 R CA -0.203 55.980 56.100 0.139 0.000 1.048 21 R CB 0.063 30.410 30.300 0.078 0.000 0.983 21 R HN 0.353 nan 8.270 nan 0.000 0.450 22 F N 5.982 125.978 119.950 0.076 0.000 2.477 22 F HA 0.501 5.039 4.527 0.019 0.000 0.335 22 F C -1.186 174.682 175.800 0.112 0.000 1.130 22 F CA -0.788 57.264 58.000 0.087 0.000 0.948 22 F CB 0.961 40.017 39.000 0.094 0.000 1.154 22 F HN 0.341 nan 8.300 nan 0.000 0.439 23 I N 4.992 125.277 120.570 -0.476 0.000 2.545 23 I HA 0.444 4.626 4.170 0.020 0.000 0.292 23 I C -0.717 175.113 176.117 -0.478 0.000 1.040 23 I CA -0.474 60.637 61.300 -0.314 0.000 1.068 23 I CB 2.490 40.412 38.000 -0.129 0.000 1.251 23 I HN 0.497 nan 8.210 nan 0.000 0.424 24 T N 5.304 119.738 114.554 -0.200 0.000 2.848 24 T HA 0.628 4.989 4.350 0.020 0.000 0.285 24 T C -0.707 174.071 174.700 0.130 0.000 0.995 24 T CA -0.580 61.504 62.100 -0.028 0.000 0.970 24 T CB 1.938 70.796 68.868 -0.017 0.000 0.976 24 T HN 0.401 nan 8.240 nan 0.000 0.441 25 V N 0.219 120.275 119.914 0.236 0.000 2.789 25 V HA 1.043 5.175 4.120 0.020 0.000 0.311 25 V C -0.005 176.242 176.094 0.254 0.000 1.073 25 V CA -0.909 61.485 62.300 0.157 0.000 0.921 25 V CB 1.769 33.675 31.823 0.139 0.000 1.009 25 V HN 0.997 nan 8.190 nan 0.000 0.426 26 G N 2.230 110.971 108.800 -0.098 0.000 2.461 26 G HA2 0.722 4.694 3.960 0.020 0.000 0.323 26 G HA3 0.722 4.694 3.960 0.020 0.000 0.323 26 G C -1.922 172.831 174.900 -0.245 0.000 1.229 26 G CA -0.653 44.258 45.100 -0.315 0.000 0.941 26 G HN 0.659 nan 8.290 nan 0.000 0.477 27 Y N 0.180 120.629 120.300 0.248 0.000 2.512 27 Y HA 0.558 5.121 4.550 0.021 0.000 0.348 27 Y C -0.195 175.990 175.900 0.474 0.000 0.990 27 Y CA -0.848 57.541 58.100 0.482 0.000 1.033 27 Y CB 2.950 41.631 38.460 0.368 0.000 1.259 27 Y HN 0.375 nan 8.280 nan 0.000 0.461 28 V N 3.887 124.145 119.914 0.574 0.000 2.407 28 V HA 0.309 4.441 4.120 0.020 0.000 0.291 28 V C -0.329 175.984 176.094 0.364 0.000 1.018 28 V CA -0.762 61.718 62.300 0.300 0.000 0.842 28 V CB 0.920 32.788 31.823 0.074 0.000 0.996 28 V HN 0.982 nan 8.190 nan 0.000 0.426 29 D N 3.364 123.939 120.400 0.292 0.000 3.608 29 D HA -0.224 4.428 4.640 0.020 0.000 0.152 29 D C 0.400 176.878 176.300 0.296 0.000 0.971 29 D CA 1.703 55.857 54.000 0.256 0.000 1.072 29 D CB -0.268 40.715 40.800 0.305 0.000 0.507 29 D HN 0.699 nan 8.370 nan 0.000 0.520 30 D N 0.681 121.277 120.400 0.327 0.000 2.491 30 D HA 0.170 4.822 4.640 0.020 0.000 0.228 30 D C -0.355 176.371 176.300 0.710 0.000 1.183 30 D CA 0.378 54.613 54.000 0.392 0.000 0.827 30 D CB 0.169 41.057 40.800 0.147 0.000 0.989 30 D HN 0.031 nan 8.370 nan 0.000 0.494 31 T N 1.381 116.360 114.554 0.708 0.000 2.791 31 T HA 0.273 4.635 4.350 0.020 0.000 0.288 31 T C -0.010 174.949 174.700 0.431 0.000 0.999 31 T CA -0.620 61.826 62.100 0.576 0.000 0.952 31 T CB 1.744 70.926 68.868 0.523 0.000 0.938 31 T HN -0.014 nan 8.240 nan 0.000 0.444 32 L N 5.106 126.381 121.223 0.087 0.000 2.410 32 L HA 0.396 4.747 4.340 0.020 0.000 0.273 32 L C 0.312 177.134 176.870 -0.079 0.000 1.152 32 L CA 0.281 54.861 54.840 -0.433 0.000 0.855 32 L CB -0.114 41.652 42.059 -0.488 0.000 1.129 32 L HN 0.744 nan 8.230 nan 0.000 0.463 33 F N 4.154 123.940 119.950 -0.274 0.000 2.834 33 F HA 0.553 5.090 4.527 0.018 0.000 0.332 33 F C -0.358 175.325 175.800 -0.194 0.000 1.056 33 F CA -0.268 57.535 58.000 -0.328 0.000 1.178 33 F CB -0.032 38.677 39.000 -0.485 0.000 1.037 33 F HN 0.270 nan 8.300 nan 0.000 0.580 34 V N 2.159 121.681 119.914 -0.653 0.000 3.120 34 V HA 0.722 4.854 4.120 0.020 0.000 0.303 34 V C -1.508 174.469 176.094 -0.195 0.000 1.238 34 V CA -0.801 61.299 62.300 -0.333 0.000 1.008 34 V CB 2.487 34.110 31.823 -0.333 0.000 1.064 34 V HN 0.555 nan 8.190 nan 0.000 0.434 35 R N 3.919 124.407 120.500 -0.020 0.000 2.739 35 R HA 0.787 5.139 4.340 0.020 0.000 0.271 35 R C -2.241 174.149 176.300 0.151 0.000 1.010 35 R CA -0.689 55.427 56.100 0.027 0.000 0.897 35 R CB 2.104 32.381 30.300 -0.040 0.000 1.236 35 R HN 0.684 nan 8.270 nan 0.000 0.466 36 F N 1.258 121.197 119.950 -0.018 0.000 2.604 36 F HA 0.419 4.957 4.527 0.018 0.000 0.316 36 F C -1.915 173.870 175.800 -0.026 0.000 1.136 36 F CA -0.583 57.419 58.000 0.002 0.000 0.989 36 F CB 2.430 41.453 39.000 0.039 0.000 1.258 36 F HN 0.711 nan 8.300 nan 0.000 0.451 37 D N 2.734 122.697 120.400 -0.729 0.000 2.686 37 D HA 0.196 4.848 4.640 0.020 0.000 0.249 37 D C 0.465 176.397 176.300 -0.613 0.000 1.260 37 D CA 0.019 53.756 54.000 -0.438 0.000 0.910 37 D CB 2.153 42.803 40.800 -0.250 0.000 1.323 37 D HN 0.528 nan 8.370 nan 0.000 0.561 38 S N 2.336 117.895 115.700 -0.235 0.000 2.500 38 S HA -0.133 4.348 4.470 0.020 0.000 0.239 38 S C 0.895 175.450 174.600 -0.075 0.000 0.989 38 S CA 0.720 58.886 58.200 -0.057 0.000 0.951 38 S CB 0.128 63.474 63.200 0.243 0.000 0.759 38 S HN 0.361 nan 8.310 nan 0.000 0.523 39 D N 1.811 122.154 120.400 -0.094 0.000 2.339 39 D HA 0.430 5.082 4.640 0.020 0.000 0.217 39 D C 0.818 177.061 176.300 -0.095 0.000 1.050 39 D CA 0.347 54.307 54.000 -0.065 0.000 0.856 39 D CB 0.193 40.968 40.800 -0.042 0.000 0.922 39 D HN 0.591 nan 8.370 nan 0.000 0.518 40 A N -0.040 122.684 122.820 -0.160 0.000 2.466 40 A HA 0.160 4.492 4.320 0.020 0.000 0.238 40 A C 1.712 179.233 177.584 -0.105 0.000 1.074 40 A CA 0.082 52.029 52.037 -0.150 0.000 0.774 40 A CB 0.333 19.201 19.000 -0.219 0.000 1.015 40 A HN 0.098 nan 8.150 nan 0.000 0.498 41 T N 1.028 115.534 114.554 -0.080 0.000 2.635 41 T HA -0.082 4.279 4.350 0.020 0.000 0.267 41 T C 0.834 175.506 174.700 -0.048 0.000 1.040 41 T CA 2.248 64.315 62.100 -0.055 0.000 1.156 41 T CB -0.135 68.704 68.868 -0.048 0.000 0.863 41 T HN 0.568 nan 8.240 nan 0.000 0.430 42 S N 1.611 117.278 115.700 -0.055 0.000 2.158 42 S HA 0.367 4.849 4.470 0.020 0.000 0.160 42 S C -2.717 171.856 174.600 -0.045 0.000 1.693 42 S CA -1.045 57.136 58.200 -0.033 0.000 1.251 42 S CB 1.146 64.333 63.200 -0.020 0.000 1.153 42 S HN 0.195 nan 8.310 nan 0.000 0.439 43 P HA 0.036 nan 4.420 nan 0.000 0.257 43 P C -0.106 177.228 177.300 0.057 0.000 1.162 43 P CA 0.530 63.526 63.100 -0.172 0.000 0.762 43 P CB 0.198 31.784 31.700 -0.189 0.000 0.753 44 R N 1.070 121.602 120.500 0.053 0.000 2.728 44 R HA 0.434 4.786 4.340 0.020 0.000 0.274 44 R C -1.209 175.315 176.300 0.375 0.000 1.032 44 R CA -1.267 55.029 56.100 0.328 0.000 0.866 44 R CB 0.840 31.250 30.300 0.184 0.000 1.263 44 R HN -0.035 nan 8.270 nan 0.000 0.475 45 K N 1.815 122.498 120.400 0.472 0.000 2.412 45 K HA 0.113 4.445 4.320 0.020 0.000 0.281 45 K C -0.648 176.146 176.600 0.323 0.000 1.027 45 K CA 0.392 56.954 56.287 0.459 0.000 0.989 45 K CB 0.791 33.584 32.500 0.489 0.000 0.935 45 K HN 0.546 nan 8.250 nan 0.000 0.475 46 E N 3.831 124.134 120.200 0.170 0.000 2.238 46 E HA 0.306 4.668 4.350 0.020 0.000 0.267 46 E C -2.405 174.149 176.600 -0.077 0.000 0.887 46 E CA -2.130 54.206 56.400 -0.108 0.000 0.769 46 E CB 2.028 31.656 29.700 -0.120 0.000 1.187 46 E HN 0.327 nan 8.360 nan 0.000 0.416 47 P HA 0.123 nan 4.420 nan 0.000 0.275 47 P C -0.230 176.991 177.300 -0.133 0.000 1.228 47 P CA -0.295 62.751 63.100 -0.089 0.000 0.786 47 P CB 1.106 32.682 31.700 -0.205 0.000 0.927 48 R N 0.651 121.067 120.500 -0.140 0.000 2.541 48 R HA 0.473 4.825 4.340 0.020 0.000 0.332 48 R C 0.073 176.253 176.300 -0.201 0.000 0.951 48 R CA -0.208 55.796 56.100 -0.161 0.000 1.136 48 R CB 0.877 31.081 30.300 -0.161 0.000 1.449 48 R HN 0.565 nan 8.270 nan 0.000 0.531 49 A N 0.933 123.561 122.820 -0.320 0.000 2.449 49 A HA 0.609 4.940 4.320 0.020 0.000 0.302 49 A C -2.281 174.994 177.584 -0.515 0.000 1.048 49 A CA -1.283 50.460 52.037 -0.490 0.000 0.708 49 A CB 1.985 20.434 19.000 -0.919 0.000 1.274 49 A HN -0.199 nan 8.150 nan 0.000 0.410 50 P HA -0.160 nan 4.420 nan 0.000 0.216 50 P C 1.349 178.586 177.300 -0.104 0.000 1.153 50 P CA 1.822 64.831 63.100 -0.151 0.000 0.858 50 P CB -0.054 31.632 31.700 -0.023 0.000 0.789 51 W N -1.281 120.021 121.300 0.005 0.000 2.699 51 W HA 0.075 4.746 4.660 0.018 0.000 0.249 51 W C 1.187 177.703 176.519 -0.005 0.000 1.280 51 W CA 0.032 57.374 57.345 -0.005 0.000 1.345 51 W CB -1.258 28.184 29.460 -0.029 0.000 1.128 51 W HN -0.053 nan 8.180 nan 0.000 0.642 52 I N 1.617 122.032 120.570 -0.258 0.000 3.603 52 I HA -0.027 4.155 4.170 0.020 0.000 0.297 52 I C 2.123 178.317 176.117 0.127 0.000 1.269 52 I CA 0.737 61.972 61.300 -0.108 0.000 1.361 52 I CB -0.259 37.589 38.000 -0.254 0.000 1.063 52 I HN -0.127 nan 8.210 nan 0.000 0.448 53 E N 0.327 120.578 120.200 0.085 0.000 2.268 53 E HA -0.265 4.096 4.350 0.020 0.000 0.195 53 E C 1.651 178.358 176.600 0.178 0.000 0.995 53 E CA 1.134 57.618 56.400 0.140 0.000 0.836 53 E CB -0.181 29.524 29.700 0.009 0.000 0.763 53 E HN 0.714 nan 8.360 nan 0.000 0.491 54 Q N 1.017 120.895 119.800 0.130 0.000 2.472 54 Q HA 0.006 4.358 4.340 0.020 0.000 0.208 54 Q C 0.177 176.237 176.000 0.101 0.000 0.958 54 Q CA 0.378 56.248 55.803 0.111 0.000 0.932 54 Q CB 0.052 28.846 28.738 0.092 0.000 1.007 54 Q HN 0.030 nan 8.270 nan 0.000 0.508 55 E N 1.987 122.223 120.200 0.060 0.000 2.414 55 E HA 0.138 4.500 4.350 0.020 0.000 0.263 55 E C 0.365 177.038 176.600 0.120 0.000 1.000 55 E CA 0.508 56.827 56.400 -0.135 0.000 0.914 55 E CB 0.685 29.849 29.700 -0.893 0.000 0.948 55 E HN 0.371 nan 8.360 nan 0.000 0.444 56 G N 3.088 111.953 108.800 0.107 0.000 2.683 56 G HA2 0.088 4.059 3.960 0.020 0.000 0.260 56 G HA3 0.088 4.059 3.960 0.020 0.000 0.260 56 G C -1.308 173.793 174.900 0.336 0.000 1.238 56 G CA -0.772 44.450 45.100 0.203 0.000 0.934 56 G HN 0.337 nan 8.290 nan 0.000 0.534 57 P HA -0.117 nan 4.420 nan 0.000 0.218 57 P C 1.419 178.887 177.300 0.280 0.000 1.149 57 P CA 1.406 64.710 63.100 0.341 0.000 0.817 57 P CB 0.134 31.957 31.700 0.205 0.000 0.785 58 E N -0.166 120.150 120.200 0.194 0.000 2.153 58 E HA -0.228 4.134 4.350 0.020 0.000 0.194 58 E C 2.170 178.843 176.600 0.121 0.000 0.988 58 E CA 0.982 57.464 56.400 0.137 0.000 0.811 58 E CB -1.515 28.247 29.700 0.103 0.000 0.746 58 E HN 0.322 nan 8.360 nan 0.000 0.466 59 Y N 0.657 120.939 120.300 -0.030 0.000 2.145 59 Y HA -0.201 4.359 4.550 0.018 0.000 0.286 59 Y C 1.921 177.683 175.900 -0.229 0.000 1.145 59 Y CA 2.002 59.989 58.100 -0.188 0.000 1.148 59 Y CB -0.490 37.746 38.460 -0.373 0.000 0.981 59 Y HN -0.045 nan 8.280 nan 0.000 0.507 60 W N 0.891 122.371 121.300 0.301 0.000 2.388 60 W HA -0.143 4.524 4.660 0.012 0.000 0.294 60 W C 2.103 178.660 176.519 0.062 0.000 1.212 60 W CA 0.985 58.440 57.345 0.182 0.000 1.271 60 W CB -0.294 29.285 29.460 0.199 0.000 1.126 60 W HN 0.078 nan 8.180 nan 0.000 0.535 61 D N -0.214 120.327 120.400 0.235 0.000 2.117 61 D HA -0.148 4.504 4.640 0.020 0.000 0.198 61 D C 2.040 178.366 176.300 0.043 0.000 0.982 61 D CA 1.224 55.305 54.000 0.135 0.000 0.828 61 D CB -0.514 40.352 40.800 0.111 0.000 0.967 61 D HN 0.152 nan 8.370 nan 0.000 0.464 62 R N 0.844 121.333 120.500 -0.018 0.000 2.073 62 R HA -0.118 4.234 4.340 0.020 0.000 0.234 62 R C 1.921 178.137 176.300 -0.140 0.000 1.134 62 R CA 1.122 57.172 56.100 -0.083 0.000 0.952 62 R CB 0.119 30.353 30.300 -0.111 0.000 0.850 62 R HN -0.005 nan 8.270 nan 0.000 0.433 63 E N -0.149 119.913 120.200 -0.231 0.000 2.110 63 E HA -0.140 4.222 4.350 0.020 0.000 0.193 63 E C 1.931 178.465 176.600 -0.111 0.000 0.988 63 E CA 1.707 57.962 56.400 -0.241 0.000 0.804 63 E CB -0.221 29.247 29.700 -0.387 0.000 0.745 63 E HN 0.403 nan 8.360 nan 0.000 0.458 64 T N 1.126 115.682 114.554 0.002 0.000 2.777 64 T HA -0.175 4.187 4.350 0.020 0.000 0.266 64 T C 1.877 176.530 174.700 -0.078 0.000 1.040 64 T CA 1.496 63.620 62.100 0.039 0.000 1.141 64 T CB -0.120 68.847 68.868 0.165 0.000 0.868 64 T HN 0.045 nan 8.240 nan 0.000 0.444 65 Q N 0.945 120.708 119.800 -0.061 0.000 2.084 65 Q HA 0.009 4.361 4.340 0.020 0.000 0.202 65 Q C 2.046 177.958 176.000 -0.147 0.000 0.978 65 Q CA 1.439 57.194 55.803 -0.081 0.000 0.844 65 Q CB -0.665 28.040 28.738 -0.054 0.000 0.898 65 Q HN 0.575 nan 8.270 nan 0.000 0.426 66 I N -0.353 120.117 120.570 -0.165 0.000 2.163 66 I HA -0.311 3.871 4.170 0.020 0.000 0.243 66 I C 2.152 178.104 176.117 -0.275 0.000 1.085 66 I CA 1.403 62.592 61.300 -0.186 0.000 1.347 66 I CB -0.339 37.558 38.000 -0.171 0.000 1.044 66 I HN 0.133 nan 8.210 nan 0.000 0.408 67 S N 0.401 115.857 115.700 -0.407 0.000 2.368 67 S HA -0.161 4.321 4.470 0.020 0.000 0.225 67 S C 1.940 176.101 174.600 -0.731 0.000 1.030 67 S CA 1.199 58.969 58.200 -0.718 0.000 0.999 67 S CB -0.140 62.198 63.200 -1.437 0.000 0.844 67 S HN 0.369 nan 8.310 nan 0.000 0.459 68 K N 0.528 120.635 120.400 -0.488 0.000 2.057 68 K HA -0.036 4.295 4.320 0.020 0.000 0.206 68 K C 2.285 178.742 176.600 -0.237 0.000 1.050 68 K CA 1.501 57.643 56.287 -0.241 0.000 0.935 68 K CB -0.418 32.038 32.500 -0.073 0.000 0.715 68 K HN 0.264 nan 8.250 nan 0.000 0.439 69 T N 1.207 115.628 114.554 -0.223 0.000 2.777 69 T HA -0.089 4.273 4.350 0.020 0.000 0.266 69 T C 1.476 176.035 174.700 -0.235 0.000 1.040 69 T CA 1.302 63.294 62.100 -0.181 0.000 1.141 69 T CB -0.286 68.500 68.868 -0.137 0.000 0.868 69 T HN 0.333 nan 8.240 nan 0.000 0.444 70 N N 0.280 118.788 118.700 -0.319 0.000 2.381 70 N HA -0.069 4.683 4.740 0.020 0.000 0.182 70 N C 1.742 176.817 175.510 -0.724 0.000 1.025 70 N CA 0.944 53.785 53.050 -0.348 0.000 0.888 70 N CB -0.058 38.262 38.487 -0.279 0.000 0.965 70 N HN 0.274 nan 8.380 nan 0.000 0.438 71 T N 1.137 115.111 114.554 -0.966 0.000 2.746 71 T HA -0.113 4.249 4.350 0.020 0.000 0.267 71 T C 1.844 176.304 174.700 -0.401 0.000 1.039 71 T CA 1.000 62.492 62.100 -1.014 0.000 1.142 71 T CB -0.061 68.539 68.868 -0.446 0.000 0.866 71 T HN 0.218 nan 8.240 nan 0.000 0.444 72 Q N 0.680 120.327 119.800 -0.254 0.000 2.079 72 Q HA -0.036 4.316 4.340 0.020 0.000 0.200 72 Q C 2.606 178.540 176.000 -0.110 0.000 0.974 72 Q CA 1.327 57.050 55.803 -0.133 0.000 0.840 72 Q CB -1.106 27.570 28.738 -0.104 0.000 0.898 72 Q HN 0.478 nan 8.270 nan 0.000 0.430 73 T N 0.613 115.096 114.554 -0.119 0.000 2.746 73 T HA -0.145 4.216 4.350 0.020 0.000 0.267 73 T C 1.583 176.200 174.700 -0.138 0.000 1.039 73 T CA 1.263 63.302 62.100 -0.101 0.000 1.142 73 T CB -0.355 68.477 68.868 -0.061 0.000 0.866 73 T HN 0.248 nan 8.240 nan 0.000 0.444 74 Y N 1.196 121.434 120.300 -0.103 0.000 2.439 74 Y HA 0.093 4.655 4.550 0.020 0.000 0.292 74 Y C 2.552 178.461 175.900 0.015 0.000 1.130 74 Y CA 0.439 58.550 58.100 0.018 0.000 1.254 74 Y CB -0.159 38.397 38.460 0.160 0.000 1.000 74 Y HN 0.068 nan 8.280 nan 0.000 0.554 75 R N -0.153 120.381 120.500 0.057 0.000 2.090 75 R HA -0.157 4.195 4.340 0.020 0.000 0.228 75 R C 2.169 178.458 176.300 -0.018 0.000 1.110 75 R CA 1.402 57.527 56.100 0.042 0.000 0.973 75 R CB -0.198 30.113 30.300 0.018 0.000 0.869 75 R HN 0.397 nan 8.270 nan 0.000 0.440 76 E N 1.052 121.213 120.200 -0.064 0.000 2.072 76 E HA -0.182 4.179 4.350 0.020 0.000 0.191 76 E C 1.341 177.850 176.600 -0.152 0.000 0.985 76 E CA 1.235 57.575 56.400 -0.099 0.000 0.801 76 E CB 0.000 29.638 29.700 -0.104 0.000 0.750 76 E HN 0.407 nan 8.360 nan 0.000 0.452 77 N N 0.200 118.786 118.700 -0.191 0.000 2.104 77 N HA -0.171 4.581 4.740 0.020 0.000 0.190 77 N C 2.043 177.410 175.510 -0.239 0.000 1.024 77 N CA 0.943 53.831 53.050 -0.270 0.000 0.853 77 N CB -0.068 38.196 38.487 -0.371 0.000 1.008 77 N HN 0.154 nan 8.380 nan 0.000 0.424 78 L N 0.859 122.023 121.223 -0.097 0.000 2.083 78 L HA -0.125 4.227 4.340 0.020 0.000 0.209 78 L C 2.440 179.254 176.870 -0.092 0.000 1.083 78 L CA 1.088 55.910 54.840 -0.030 0.000 0.752 78 L CB -0.224 41.893 42.059 0.098 0.000 0.899 78 L HN 0.158 nan 8.230 nan 0.000 0.433 79 R N -0.943 119.496 120.500 -0.102 0.000 2.075 79 R HA -0.102 4.249 4.340 0.020 0.000 0.232 79 R C 2.253 178.432 176.300 -0.201 0.000 1.126 79 R CA 1.745 57.780 56.100 -0.108 0.000 0.963 79 R CB -0.580 29.671 30.300 -0.081 0.000 0.858 79 R HN 0.305 nan 8.270 nan 0.000 0.435 80 T N 1.003 115.372 114.554 -0.308 0.000 2.777 80 T HA -0.107 4.254 4.350 0.020 0.000 0.266 80 T C 1.941 176.201 174.700 -0.734 0.000 1.040 80 T CA 1.346 63.126 62.100 -0.534 0.000 1.141 80 T CB -0.185 68.308 68.868 -0.625 0.000 0.868 80 T HN 0.361 nan 8.240 nan 0.000 0.444 81 A N 1.308 123.759 122.820 -0.615 0.000 1.933 81 A HA -0.004 4.328 4.320 0.020 0.000 0.218 81 A C 2.292 179.710 177.584 -0.276 0.000 1.175 81 A CA 1.143 52.819 52.037 -0.603 0.000 0.628 81 A CB -0.858 17.561 19.000 -0.968 0.000 0.814 81 A HN 0.475 nan 8.150 nan 0.000 0.444 82 L N -1.061 120.039 121.223 -0.205 0.000 2.042 82 L HA -0.238 4.114 4.340 0.020 0.000 0.210 82 L C 2.950 179.805 176.870 -0.026 0.000 1.076 82 L CA 1.632 56.424 54.840 -0.079 0.000 0.749 82 L CB -0.512 41.513 42.059 -0.056 0.000 0.893 82 L HN 0.410 nan 8.230 nan 0.000 0.432 83 R N -1.109 119.342 120.500 -0.081 0.000 2.062 83 R HA -0.158 4.194 4.340 0.020 0.000 0.231 83 R C 2.324 178.676 176.300 0.086 0.000 1.136 83 R CA 1.274 57.371 56.100 -0.005 0.000 0.948 83 R CB -0.516 29.771 30.300 -0.021 0.000 0.845 83 R HN 0.242 nan 8.270 nan 0.000 0.430 84 Y N -0.406 119.783 120.300 -0.185 0.000 2.256 84 Y HA -0.199 4.363 4.550 0.020 0.000 0.288 84 Y C 1.422 177.086 175.900 -0.392 0.000 1.155 84 Y CA 0.721 58.624 58.100 -0.328 0.000 1.203 84 Y CB -0.507 37.660 38.460 -0.488 0.000 0.980 84 Y HN 0.124 nan 8.280 nan 0.000 0.530 85 Y N -0.188 120.172 120.300 0.101 0.000 2.555 85 Y HA 0.190 4.752 4.550 0.019 0.000 0.259 85 Y C 0.334 176.270 175.900 0.059 0.000 1.179 85 Y CA -0.833 57.316 58.100 0.081 0.000 1.230 85 Y CB -0.431 38.094 38.460 0.108 0.000 1.146 85 Y HN 0.063 nan 8.280 nan 0.000 0.526 86 N N 1.400 120.187 118.700 0.144 0.000 2.725 86 N HA -0.230 4.522 4.740 0.020 0.000 0.251 86 N C -0.672 174.903 175.510 0.108 0.000 1.031 86 N CA 0.807 53.917 53.050 0.100 0.000 0.720 86 N CB -1.298 37.239 38.487 0.083 0.000 0.930 86 N HN 0.558 nan 8.380 nan 0.000 0.543 87 Q N -0.087 119.778 119.800 0.108 0.000 2.215 87 Q HA 0.521 4.872 4.340 0.020 0.000 0.256 87 Q C 0.550 176.602 176.000 0.086 0.000 0.972 87 Q CA -0.734 55.132 55.803 0.104 0.000 0.889 87 Q CB 1.332 30.121 28.738 0.085 0.000 1.281 87 Q HN 0.386 nan 8.270 nan 0.000 0.456 88 S N -0.035 115.729 115.700 0.106 0.000 2.624 88 S HA 0.113 4.595 4.470 0.020 0.000 0.263 88 S C 0.333 174.997 174.600 0.106 0.000 1.287 88 S CA -0.567 57.686 58.200 0.089 0.000 0.990 88 S CB 0.732 63.980 63.200 0.079 0.000 0.950 88 S HN 0.653 nan 8.310 nan 0.000 0.561 89 E N 0.270 120.517 120.200 0.079 0.000 2.476 89 E HA 0.168 4.529 4.350 0.020 0.000 0.191 89 E C 1.454 178.104 176.600 0.083 0.000 1.064 89 E CA 0.299 56.748 56.400 0.081 0.000 0.866 89 E CB -0.070 29.661 29.700 0.052 0.000 0.952 89 E HN 0.752 nan 8.360 nan 0.000 0.492 90 A N 1.223 124.091 122.820 0.080 0.000 2.081 90 A HA 0.190 4.522 4.320 0.020 0.000 0.214 90 A C 1.336 178.949 177.584 0.048 0.000 1.158 90 A CA 0.524 52.595 52.037 0.057 0.000 0.724 90 A CB 0.143 19.169 19.000 0.043 0.000 0.826 90 A HN 0.222 nan 8.150 nan 0.000 0.463 91 G N -0.784 108.062 108.800 0.077 0.000 2.462 91 G HA2 0.432 4.404 3.960 0.020 0.000 0.319 91 G HA3 0.432 4.404 3.960 0.020 0.000 0.319 91 G C -0.233 174.617 174.900 -0.082 0.000 1.171 91 G CA 0.177 45.262 45.100 -0.024 0.000 0.920 91 G HN 0.214 nan 8.290 nan 0.000 0.499 92 S N -0.258 115.301 115.700 -0.235 0.000 2.525 92 S HA 0.543 5.025 4.470 0.020 0.000 0.278 92 S C -0.506 173.816 174.600 -0.464 0.000 1.234 92 S CA -0.714 57.372 58.200 -0.191 0.000 1.058 92 S CB 0.221 63.351 63.200 -0.116 0.000 0.983 92 S HN 0.569 nan 8.310 nan 0.000 0.495 93 H N 2.796 121.868 119.070 0.003 0.000 2.946 93 H HA 0.567 5.134 4.556 0.020 0.000 0.365 93 H C -0.813 174.512 175.328 -0.004 0.000 1.197 93 H CA -0.640 55.375 56.048 -0.055 0.000 1.131 93 H CB 1.591 31.361 29.762 0.013 0.000 1.849 93 H HN 0.520 nan 8.280 nan 0.000 0.555 94 I N 2.227 122.831 120.570 0.057 0.000 2.582 94 I HA 0.319 4.501 4.170 0.020 0.000 0.292 94 I C -0.491 175.738 176.117 0.188 0.000 1.066 94 I CA -0.497 60.869 61.300 0.109 0.000 1.053 94 I CB 2.456 40.484 38.000 0.047 0.000 1.241 94 I HN 0.216 nan 8.210 nan 0.000 0.421 95 I N 5.159 125.901 120.570 0.287 0.000 2.433 95 I HA 0.392 4.573 4.170 0.020 0.000 0.292 95 I C -0.670 175.645 176.117 0.330 0.000 1.001 95 I CA -0.470 61.045 61.300 0.358 0.000 1.119 95 I CB 2.052 40.307 38.000 0.424 0.000 1.289 95 I HN 0.529 nan 8.210 nan 0.000 0.438 96 Q N 5.273 125.257 119.800 0.306 0.000 2.377 96 Q HA 0.605 4.957 4.340 0.020 0.000 0.271 96 Q C -0.933 175.244 176.000 0.296 0.000 1.077 96 Q CA -0.884 55.079 55.803 0.267 0.000 0.820 96 Q CB 3.373 32.242 28.738 0.217 0.000 1.347 96 Q HN 0.453 nan 8.270 nan 0.000 0.444 97 R N 2.242 122.879 120.500 0.228 0.000 2.686 97 R HA 0.600 4.952 4.340 0.020 0.000 0.283 97 R C -1.669 174.676 176.300 0.075 0.000 0.978 97 R CA -0.623 55.570 56.100 0.155 0.000 0.897 97 R CB 1.603 31.882 30.300 -0.035 0.000 1.192 97 R HN 0.584 nan 8.270 nan 0.000 0.457 98 M N 5.418 125.067 119.600 0.081 0.000 2.267 98 M HA 0.328 4.820 4.480 0.020 0.000 0.289 98 M C -2.159 174.173 176.300 0.053 0.000 1.043 98 M CA -0.617 54.630 55.300 -0.088 0.000 0.928 98 M CB 1.631 34.180 32.600 -0.085 0.000 1.613 98 M HN 0.742 nan 8.290 nan 0.000 0.450 99 Y N 2.258 122.445 120.300 -0.189 0.000 2.638 99 Y HA 0.915 5.476 4.550 0.019 0.000 0.335 99 Y C -0.565 175.385 175.900 0.084 0.000 1.155 99 Y CA -0.194 57.915 58.100 0.015 0.000 1.046 99 Y CB 1.171 39.657 38.460 0.043 0.000 1.303 99 Y HN 0.987 nan 8.280 nan 0.000 0.460 100 G N -0.404 108.550 108.800 0.256 0.000 2.345 100 G HA2 0.446 4.418 3.960 0.020 0.000 0.285 100 G HA3 0.446 4.418 3.960 0.020 0.000 0.285 100 G C -1.580 173.505 174.900 0.308 0.000 1.297 100 G CA -0.417 44.788 45.100 0.175 0.000 0.875 100 G HN 1.704 nan 8.290 nan 0.000 0.506 101 c N -1.053 117.674 118.600 0.211 0.000 2.898 101 c HA 0.901 5.483 4.570 0.020 0.000 0.304 101 c C -1.346 172.850 174.090 0.176 0.000 1.237 101 c CA -1.225 55.218 56.329 0.191 0.000 1.529 101 c CB 1.729 44.278 42.510 0.066 0.000 2.021 101 c HN 0.749 nan 8.230 nan 0.000 0.474 102 D N 1.027 121.530 120.400 0.171 0.000 2.350 102 D HA 0.694 5.346 4.640 0.020 0.000 0.245 102 D C -0.216 176.124 176.300 0.067 0.000 1.036 102 D CA -0.041 54.039 54.000 0.134 0.000 0.848 102 D CB 2.152 43.049 40.800 0.163 0.000 1.307 102 D HN 0.915 nan 8.370 nan 0.000 0.469 103 V N -1.388 118.562 119.914 0.060 0.000 3.001 103 V HA 0.976 5.108 4.120 0.020 0.000 0.314 103 V C 0.454 176.566 176.094 0.029 0.000 1.099 103 V CA -0.858 61.463 62.300 0.036 0.000 0.989 103 V CB 1.619 33.463 31.823 0.035 0.000 1.040 103 V HN 0.493 nan 8.190 nan 0.000 0.434 104 G N 0.684 109.491 108.800 0.011 0.000 2.537 104 G HA2 0.587 4.559 3.960 0.020 0.000 0.297 104 G HA3 0.587 4.559 3.960 0.020 0.000 0.297 104 G C -1.887 173.022 174.900 0.014 0.000 1.310 104 G CA -1.325 43.773 45.100 -0.003 0.000 1.027 104 G HN 0.617 nan 8.290 nan 0.000 0.505 105 P HA -0.097 nan 4.420 nan 0.000 0.216 105 P C 0.952 178.265 177.300 0.022 0.000 1.150 105 P CA 1.708 64.817 63.100 0.016 0.000 0.843 105 P CB 0.084 31.782 31.700 -0.004 0.000 0.787 106 D N -2.679 117.725 120.400 0.007 0.000 2.349 106 D HA 0.120 4.772 4.640 0.020 0.000 0.224 106 D C 1.381 177.679 176.300 -0.003 0.000 1.029 106 D CA 0.701 54.700 54.000 -0.001 0.000 0.879 106 D CB -0.954 39.842 40.800 -0.008 0.000 0.906 106 D HN 0.195 nan 8.370 nan 0.000 0.528 107 G N 0.085 108.889 108.800 0.006 0.000 2.176 107 G HA2 -0.333 3.639 3.960 0.020 0.000 0.253 107 G HA3 -0.333 3.639 3.960 0.020 0.000 0.253 107 G C 0.218 175.109 174.900 -0.015 0.000 0.979 107 G CA -0.112 44.987 45.100 -0.003 0.000 0.641 107 G HN 0.434 nan 8.290 nan 0.000 0.530 108 R N -0.505 119.986 120.500 -0.015 0.000 2.531 108 R HA 0.540 4.892 4.340 0.020 0.000 0.273 108 R C 0.510 176.797 176.300 -0.021 0.000 1.070 108 R CA -0.862 55.224 56.100 -0.023 0.000 1.112 108 R CB 0.911 31.198 30.300 -0.022 0.000 1.049 108 R HN 0.247 nan 8.270 nan 0.000 0.508 109 L N 2.818 124.023 121.223 -0.031 0.000 2.559 109 L HA -0.072 4.280 4.340 0.020 0.000 0.274 109 L C 0.279 177.130 176.870 -0.031 0.000 1.205 109 L CA 0.578 55.399 54.840 -0.032 0.000 0.907 109 L CB 0.380 42.411 42.059 -0.047 0.000 1.153 109 L HN 0.597 nan 8.230 nan 0.000 0.490 110 L N 4.899 126.109 121.223 -0.022 0.000 2.286 110 L HA 0.339 4.691 4.340 0.020 0.000 0.203 110 L C 0.715 177.551 176.870 -0.057 0.000 1.068 110 L CA 0.939 55.763 54.840 -0.027 0.000 0.811 110 L CB -0.445 41.612 42.059 -0.005 0.000 0.989 110 L HN 0.896 nan 8.230 nan 0.000 0.467 111 R N -2.280 118.176 120.500 -0.074 0.000 2.824 111 R HA 0.549 4.901 4.340 0.020 0.000 0.267 111 R C -0.864 175.295 176.300 -0.234 0.000 1.035 111 R CA -0.360 55.629 56.100 -0.184 0.000 0.887 111 R CB 0.152 30.294 30.300 -0.264 0.000 1.262 111 R HN -0.088 nan 8.270 nan 0.000 0.487 112 G N 0.893 109.504 108.800 -0.315 0.000 2.511 112 G HA2 0.743 4.714 3.960 0.020 0.000 0.318 112 G HA3 0.743 4.714 3.960 0.020 0.000 0.318 112 G C -1.707 172.956 174.900 -0.395 0.000 1.210 112 G CA -0.771 44.214 45.100 -0.191 0.000 0.969 112 G HN 0.381 nan 8.290 nan 0.000 0.484 113 Y N -0.873 119.483 120.300 0.093 0.000 2.562 113 Y HA 0.606 5.168 4.550 0.019 0.000 0.345 113 Y C -0.889 175.122 175.900 0.185 0.000 1.045 113 Y CA -1.211 56.953 58.100 0.107 0.000 1.028 113 Y CB 3.126 41.639 38.460 0.087 0.000 1.297 113 Y HN 0.488 nan 8.280 nan 0.000 0.463 114 D N 1.689 122.303 120.400 0.355 0.000 2.296 114 D HA 0.182 4.834 4.640 0.020 0.000 0.224 114 D C -1.595 174.932 176.300 0.377 0.000 1.324 114 D CA -0.356 53.845 54.000 0.334 0.000 0.940 114 D CB 0.668 41.618 40.800 0.249 0.000 1.492 114 D HN 0.687 nan 8.370 nan 0.000 0.531 115 Q N 1.166 121.174 119.800 0.346 0.000 2.456 115 Q HA 0.768 5.120 4.340 0.020 0.000 0.283 115 Q C -1.370 174.842 176.000 0.354 0.000 1.084 115 Q CA -0.961 55.065 55.803 0.371 0.000 0.801 115 Q CB 2.471 31.398 28.738 0.315 0.000 1.434 115 Q HN 0.077 nan 8.270 nan 0.000 0.419 116 D N -0.262 120.380 120.400 0.402 0.000 2.547 116 D HA 0.767 5.419 4.640 0.020 0.000 0.231 116 D C -1.503 175.033 176.300 0.392 0.000 1.099 116 D CA -0.515 53.730 54.000 0.408 0.000 0.901 116 D CB 2.151 43.242 40.800 0.484 0.000 1.478 116 D HN 0.757 nan 8.370 nan 0.000 0.471 117 A N 0.896 123.923 122.820 0.346 0.000 2.454 117 A HA 0.645 4.977 4.320 0.020 0.000 0.302 117 A C -1.974 175.802 177.584 0.320 0.000 1.079 117 A CA -0.619 51.612 52.037 0.323 0.000 0.731 117 A CB 1.147 20.290 19.000 0.238 0.000 1.299 117 A HN 0.529 nan 8.150 nan 0.000 0.413 118 Y N 1.203 121.586 120.300 0.138 0.000 2.331 118 Y HA 0.436 4.998 4.550 0.019 0.000 0.334 118 Y C -0.283 175.645 175.900 0.045 0.000 0.960 118 Y CA -0.990 57.136 58.100 0.044 0.000 1.130 118 Y CB 1.138 39.578 38.460 -0.034 0.000 1.164 118 Y HN 0.880 nan 8.280 nan 0.000 0.458 119 D N 4.599 124.782 120.400 -0.362 0.000 2.708 119 D HA -0.191 4.461 4.640 0.020 0.000 0.236 119 D C 1.218 177.453 176.300 -0.109 0.000 1.146 119 D CA 1.959 55.774 54.000 -0.308 0.000 0.662 119 D CB -1.124 39.390 40.800 -0.477 0.000 1.059 119 D HN 1.257 nan 8.370 nan 0.000 0.428 120 G N -0.889 107.902 108.800 -0.014 0.000 2.179 120 G HA2 -0.364 3.608 3.960 0.020 0.000 0.260 120 G HA3 -0.364 3.608 3.960 0.020 0.000 0.260 120 G C 0.309 175.245 174.900 0.059 0.000 0.977 120 G CA 0.820 45.936 45.100 0.027 0.000 0.641 120 G HN 0.506 nan 8.290 nan 0.000 0.533 121 K N 0.866 121.315 120.400 0.081 0.000 2.203 121 K HA 0.442 4.774 4.320 0.020 0.000 0.251 121 K C -0.708 176.007 176.600 0.192 0.000 0.944 121 K CA -1.078 55.279 56.287 0.116 0.000 0.829 121 K CB 1.233 33.791 32.500 0.096 0.000 1.125 121 K HN 0.058 nan 8.250 nan 0.000 0.430 122 D N 1.439 121.947 120.400 0.180 0.000 2.525 122 D HA -0.113 4.539 4.640 0.020 0.000 0.235 122 D C 0.060 176.535 176.300 0.292 0.000 1.137 122 D CA 0.754 54.885 54.000 0.219 0.000 0.868 122 D CB 0.434 41.333 40.800 0.165 0.000 1.180 122 D HN 0.518 nan 8.370 nan 0.000 0.465 123 Y N 2.195 122.608 120.300 0.187 0.000 2.740 123 Y HA 0.388 4.950 4.550 0.020 0.000 0.257 123 Y C 0.113 176.094 175.900 0.135 0.000 1.064 123 Y CA 0.028 58.238 58.100 0.184 0.000 1.351 123 Y CB 0.689 39.275 38.460 0.210 0.000 1.439 123 Y HN 0.426 nan 8.280 nan 0.000 0.488 124 I N 0.571 121.274 120.570 0.221 0.000 2.918 124 I HA 0.662 4.844 4.170 0.020 0.000 0.301 124 I C -1.910 174.423 176.117 0.360 0.000 1.312 124 I CA -1.018 60.368 61.300 0.144 0.000 1.007 124 I CB 2.135 40.104 38.000 -0.051 0.000 1.281 124 I HN 0.175 nan 8.210 nan 0.000 0.440 125 A N 5.745 128.815 122.820 0.416 0.000 2.520 125 A HA 0.650 4.981 4.320 0.020 0.000 0.298 125 A C -1.811 176.064 177.584 0.484 0.000 1.051 125 A CA -0.514 51.789 52.037 0.443 0.000 0.690 125 A CB 1.655 20.826 19.000 0.284 0.000 1.281 125 A HN 0.643 nan 8.150 nan 0.000 0.402 126 L N 2.141 123.566 121.223 0.337 0.000 2.367 126 L HA 0.311 4.662 4.340 0.020 0.000 0.275 126 L C 0.056 176.858 176.870 -0.113 0.000 1.129 126 L CA -0.042 54.687 54.840 -0.185 0.000 0.839 126 L CB 0.057 41.923 42.059 -0.321 0.000 1.133 126 L HN 0.700 nan 8.230 nan 0.000 0.453 127 N N 3.125 121.709 118.700 -0.193 0.000 2.399 127 N HA -0.019 4.733 4.740 0.020 0.000 0.250 127 N C 0.724 176.144 175.510 -0.149 0.000 1.272 127 N CA -0.070 52.913 53.050 -0.112 0.000 0.928 127 N CB 0.502 38.932 38.487 -0.095 0.000 1.158 127 N HN 0.736 nan 8.380 nan 0.000 0.463 128 E N 0.219 120.347 120.200 -0.120 0.000 2.209 128 E HA -0.227 4.135 4.350 0.020 0.000 0.196 128 E C 0.266 176.781 176.600 -0.143 0.000 0.993 128 E CA 1.245 57.555 56.400 -0.150 0.000 0.819 128 E CB 0.075 29.704 29.700 -0.118 0.000 0.745 128 E HN 0.556 nan 8.360 nan 0.000 0.477 129 D N 0.184 120.508 120.400 -0.126 0.000 2.371 129 D HA -0.175 4.476 4.640 0.020 0.000 0.221 129 D C 1.002 177.218 176.300 -0.139 0.000 0.986 129 D CA 0.391 54.322 54.000 -0.115 0.000 0.899 129 D CB -0.424 40.319 40.800 -0.096 0.000 0.902 129 D HN 0.367 nan 8.370 nan 0.000 0.530 130 L N -0.179 120.932 121.223 -0.186 0.000 3.843 130 L HA -0.265 4.087 4.340 0.020 0.000 0.411 130 L C 0.614 177.348 176.870 -0.226 0.000 1.205 130 L CA 0.683 55.395 54.840 -0.213 0.000 0.945 130 L CB -2.579 39.395 42.059 -0.141 0.000 1.929 130 L HN 0.405 nan 8.230 nan 0.000 0.934 131 S N -3.735 111.813 115.700 -0.253 0.000 2.661 131 S HA 0.264 4.746 4.470 0.020 0.000 0.275 131 S C 0.353 174.811 174.600 -0.237 0.000 1.075 131 S CA 0.274 58.354 58.200 -0.200 0.000 1.251 131 S CB 0.988 64.124 63.200 -0.106 0.000 1.167 131 S HN 0.501 nan 8.310 nan 0.000 0.648 132 S N -0.354 115.146 115.700 -0.333 0.000 2.661 132 S HA 0.853 5.335 4.470 0.020 0.000 0.285 132 S C -1.703 172.645 174.600 -0.421 0.000 1.138 132 S CA -0.935 57.112 58.200 -0.255 0.000 0.855 132 S CB 0.760 63.919 63.200 -0.068 0.000 1.136 132 S HN 0.452 nan 8.310 nan 0.000 0.484 133 W N -0.083 121.257 121.300 0.067 0.000 2.799 133 W HA 0.653 5.325 4.660 0.019 0.000 0.349 133 W C -0.606 175.938 176.519 0.041 0.000 1.100 133 W CA -0.617 56.777 57.345 0.081 0.000 1.174 133 W CB 1.936 31.466 29.460 0.117 0.000 1.427 133 W HN 0.585 nan 8.180 nan 0.000 0.547 134 T N 2.196 116.934 114.554 0.305 0.000 2.833 134 T HA 0.638 5.000 4.350 0.020 0.000 0.297 134 T C -0.453 174.320 174.700 0.122 0.000 1.015 134 T CA -0.445 61.753 62.100 0.163 0.000 0.963 134 T CB 0.666 69.608 68.868 0.122 0.000 0.955 134 T HN 0.500 nan 8.240 nan 0.000 0.449 135 A N 2.129 124.967 122.820 0.030 0.000 2.290 135 A HA 0.771 5.103 4.320 0.020 0.000 0.310 135 A C 1.308 178.848 177.584 -0.072 0.000 1.202 135 A CA -0.550 51.429 52.037 -0.097 0.000 0.837 135 A CB 0.601 19.492 19.000 -0.181 0.000 1.139 135 A HN 0.939 nan 8.150 nan 0.000 0.509 136 A N 1.961 124.728 122.820 -0.088 0.000 2.067 136 A HA 0.324 4.656 4.320 0.020 0.000 0.217 136 A C 0.591 178.172 177.584 -0.005 0.000 1.156 136 A CA 1.702 53.733 52.037 -0.009 0.000 0.683 136 A CB -0.386 18.647 19.000 0.055 0.000 0.808 136 A HN 0.961 nan 8.150 nan 0.000 0.455 137 D N -4.968 115.397 120.400 -0.058 0.000 2.768 137 D HA 0.240 4.892 4.640 0.020 0.000 0.327 137 D C 0.596 176.827 176.300 -0.114 0.000 1.302 137 D CA 0.243 54.226 54.000 -0.028 0.000 0.897 137 D CB -0.180 40.672 40.800 0.087 0.000 1.420 137 D HN -0.046 nan 8.370 nan 0.000 0.494 138 T N -3.194 111.298 114.554 -0.104 0.000 2.962 138 T HA 0.034 4.395 4.350 0.020 0.000 0.270 138 T C 1.751 176.278 174.700 -0.288 0.000 1.088 138 T CA 1.221 63.219 62.100 -0.171 0.000 1.127 138 T CB -0.535 68.252 68.868 -0.134 0.000 0.883 138 T HN 0.560 nan 8.240 nan 0.000 0.493 139 A N 1.870 124.499 122.820 -0.318 0.000 1.854 139 A HA 0.490 4.822 4.320 0.020 0.000 0.214 139 A C 2.814 180.143 177.584 -0.424 0.000 1.192 139 A CA 1.388 53.139 52.037 -0.476 0.000 0.611 139 A CB -1.365 17.199 19.000 -0.726 0.000 0.832 139 A HN 0.698 nan 8.150 nan 0.000 0.442 140 A N -0.716 121.808 122.820 -0.494 0.000 2.019 140 A HA -0.181 4.151 4.320 0.020 0.000 0.219 140 A C 2.041 179.294 177.584 -0.551 0.000 1.164 140 A CA 1.570 53.089 52.037 -0.864 0.000 0.644 140 A CB -0.531 17.801 19.000 -1.113 0.000 0.805 140 A HN 0.663 nan 8.150 nan 0.000 0.449 141 Q N -0.611 118.950 119.800 -0.397 0.000 2.170 141 Q HA -0.122 4.230 4.340 0.020 0.000 0.203 141 Q C 1.799 177.594 176.000 -0.342 0.000 0.976 141 Q CA 1.095 56.713 55.803 -0.307 0.000 0.858 141 Q CB -0.211 28.392 28.738 -0.225 0.000 0.907 141 Q HN 0.618 nan 8.270 nan 0.000 0.433 142 I N 0.184 120.495 120.570 -0.432 0.000 2.252 142 I HA -0.199 3.983 4.170 0.020 0.000 0.245 142 I C 2.077 177.959 176.117 -0.391 0.000 1.102 142 I CA 1.433 62.461 61.300 -0.454 0.000 1.385 142 I CB -1.385 36.138 38.000 -0.794 0.000 1.064 142 I HN 0.175 nan 8.210 nan 0.000 0.414 143 T N 0.453 114.749 114.554 -0.429 0.000 2.746 143 T HA -0.233 4.129 4.350 0.020 0.000 0.267 143 T C 1.874 176.049 174.700 -0.874 0.000 1.039 143 T CA 1.430 63.142 62.100 -0.647 0.000 1.142 143 T CB -0.205 68.225 68.868 -0.730 0.000 0.866 143 T HN 0.378 nan 8.240 nan 0.000 0.444 144 Q N 0.828 120.230 119.800 -0.663 0.000 2.061 144 Q HA -0.168 4.184 4.340 0.020 0.000 0.204 144 Q C 2.423 178.258 176.000 -0.275 0.000 0.984 144 Q CA 1.443 56.945 55.803 -0.501 0.000 0.846 144 Q CB -0.037 28.538 28.738 -0.271 0.000 0.902 144 Q HN 0.464 nan 8.270 nan 0.000 0.421 145 R N 0.101 120.468 120.500 -0.222 0.000 2.081 145 R HA -0.125 4.227 4.340 0.020 0.000 0.235 145 R C 2.378 178.632 176.300 -0.076 0.000 1.131 145 R CA 1.729 57.759 56.100 -0.117 0.000 0.960 145 R CB -0.104 30.120 30.300 -0.126 0.000 0.856 145 R HN 0.210 nan 8.270 nan 0.000 0.436 146 K N -0.562 119.762 120.400 -0.127 0.000 2.057 146 K HA -0.135 4.196 4.320 0.020 0.000 0.206 146 K C 1.770 178.457 176.600 0.145 0.000 1.050 146 K CA 1.131 57.408 56.287 -0.018 0.000 0.935 146 K CB -0.040 32.433 32.500 -0.046 0.000 0.715 146 K HN 0.205 nan 8.250 nan 0.000 0.439 147 W N 1.886 123.075 121.300 -0.185 0.000 2.467 147 W HA -0.021 4.651 4.660 0.021 0.000 0.275 147 W C 1.613 178.124 176.519 -0.014 0.000 1.239 147 W CA 0.455 57.685 57.345 -0.192 0.000 1.266 147 W CB -0.503 28.614 29.460 -0.572 0.000 1.112 147 W HN 0.201 nan 8.180 nan 0.000 0.576 148 E N -0.115 120.213 120.200 0.213 0.000 2.107 148 E HA -0.075 4.287 4.350 0.020 0.000 0.191 148 E C 2.334 179.022 176.600 0.146 0.000 0.982 148 E CA 1.207 57.741 56.400 0.223 0.000 0.809 148 E CB -0.325 29.476 29.700 0.168 0.000 0.756 148 E HN 0.092 nan 8.360 nan 0.000 0.459 149 A N 1.243 124.125 122.820 0.103 0.000 1.969 149 A HA -0.008 4.324 4.320 0.020 0.000 0.218 149 A C 2.220 179.850 177.584 0.077 0.000 1.169 149 A CA 1.465 53.545 52.037 0.072 0.000 0.635 149 A CB -0.258 18.770 19.000 0.046 0.000 0.810 149 A HN 0.251 nan 8.150 nan 0.000 0.445 150 A N -1.786 121.095 122.820 0.101 0.000 2.275 150 A HA 0.311 4.643 4.320 0.020 0.000 0.212 150 A C 0.892 178.522 177.584 0.076 0.000 1.201 150 A CA 0.025 52.108 52.037 0.076 0.000 0.843 150 A CB -0.089 18.954 19.000 0.072 0.000 0.873 150 A HN 0.312 nan 8.150 nan 0.000 0.492 151 R N -1.242 119.328 120.500 0.116 0.000 3.336 151 R HA -0.151 4.201 4.340 0.020 0.000 0.260 151 R C 0.798 177.168 176.300 0.118 0.000 1.032 151 R CA 0.787 56.958 56.100 0.119 0.000 0.693 151 R CB -2.796 27.546 30.300 0.070 0.000 1.134 151 R HN 0.370 nan 8.270 nan 0.000 0.433 152 V N -0.305 119.710 119.914 0.168 0.000 2.358 152 V HA -0.261 3.871 4.120 0.020 0.000 0.246 152 V C 2.618 178.840 176.094 0.213 0.000 1.047 152 V CA 2.290 64.653 62.300 0.106 0.000 1.035 152 V CB -0.428 31.341 31.823 -0.089 0.000 0.658 152 V HN 0.629 nan 8.190 nan 0.000 0.452 153 A N 0.092 123.126 122.820 0.356 0.000 1.908 153 A HA -0.277 4.055 4.320 0.020 0.000 0.218 153 A C 2.114 179.694 177.584 -0.008 0.000 1.181 153 A CA 2.170 54.233 52.037 0.043 0.000 0.627 153 A CB -0.512 18.388 19.000 -0.166 0.000 0.818 153 A HN 0.572 nan 8.150 nan 0.000 0.445 154 E N -0.117 120.102 120.200 0.032 0.000 2.110 154 E HA -0.184 4.177 4.350 0.020 0.000 0.193 154 E C 2.248 178.860 176.600 0.019 0.000 0.988 154 E CA 1.532 57.940 56.400 0.013 0.000 0.804 154 E CB -0.218 29.496 29.700 0.024 0.000 0.745 154 E HN 0.767 nan 8.360 nan 0.000 0.458 155 Q N 0.171 119.987 119.800 0.027 0.000 2.123 155 Q HA -0.145 4.207 4.340 0.020 0.000 0.199 155 Q C 1.460 177.486 176.000 0.044 0.000 0.966 155 Q CA 1.173 56.990 55.803 0.023 0.000 0.845 155 Q CB 0.017 28.752 28.738 -0.005 0.000 0.907 155 Q HN 0.228 nan 8.270 nan 0.000 0.439 156 D N 0.450 120.871 120.400 0.035 0.000 2.097 156 D HA -0.145 4.507 4.640 0.020 0.000 0.195 156 D C 1.773 178.138 176.300 0.108 0.000 0.989 156 D CA 0.945 54.988 54.000 0.071 0.000 0.827 156 D CB -0.088 40.729 40.800 0.029 0.000 0.966 156 D HN 0.091 nan 8.370 nan 0.000 0.456 157 R N 0.401 120.919 120.500 0.030 0.000 2.091 157 R HA -0.142 4.210 4.340 0.020 0.000 0.238 157 R C 2.031 178.346 176.300 0.025 0.000 1.136 157 R CA 1.559 57.663 56.100 0.006 0.000 0.959 157 R CB -0.195 30.087 30.300 -0.031 0.000 0.856 157 R HN 0.125 nan 8.270 nan 0.000 0.437 158 A N 0.119 122.965 122.820 0.044 0.000 1.902 158 A HA -0.229 4.103 4.320 0.020 0.000 0.217 158 A C 2.019 179.645 177.584 0.069 0.000 1.181 158 A CA 1.438 53.502 52.037 0.044 0.000 0.623 158 A CB -0.876 18.153 19.000 0.048 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.443 159 Y N 0.494 120.803 120.300 0.015 0.000 2.163 159 Y HA -0.107 4.454 4.550 0.019 0.000 0.288 159 Y C 1.882 177.820 175.900 0.063 0.000 1.136 159 Y CA 1.778 59.904 58.100 0.042 0.000 1.147 159 Y CB -0.391 38.102 38.460 0.055 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.509 160 L N 0.192 121.359 121.223 -0.094 0.000 2.083 160 L HA -0.191 4.161 4.340 0.020 0.000 0.209 160 L C 2.148 178.916 176.870 -0.170 0.000 1.083 160 L CA 1.816 56.555 54.840 -0.168 0.000 0.752 160 L CB -0.481 41.595 42.059 0.028 0.000 0.899 160 L HN 0.295 nan 8.230 nan 0.000 0.433 161 E N -0.584 119.551 120.200 -0.108 0.000 2.371 161 E HA -0.003 4.359 4.350 0.020 0.000 0.194 161 E C 1.662 178.203 176.600 -0.098 0.000 1.012 161 E CA 0.519 56.867 56.400 -0.087 0.000 0.860 161 E CB 0.193 29.861 29.700 -0.054 0.000 0.811 161 E HN 0.543 nan 8.360 nan 0.000 0.502 162 G N 1.101 109.826 108.800 -0.125 0.000 2.583 162 G HA2 -0.014 3.958 3.960 0.020 0.000 0.214 162 G HA3 -0.014 3.958 3.960 0.020 0.000 0.214 162 G C 1.063 175.875 174.900 -0.146 0.000 2.072 162 G CA -0.305 44.734 45.100 -0.102 0.000 0.745 162 G HN 0.091 nan 8.290 nan 0.000 0.762 163 L N 0.823 121.964 121.223 -0.136 0.000 2.081 163 L HA -0.104 4.248 4.340 0.020 0.000 0.212 163 L C 2.716 179.456 176.870 -0.217 0.000 1.080 163 L CA 2.038 56.817 54.840 -0.102 0.000 0.754 163 L CB -0.805 41.307 42.059 0.089 0.000 0.893 163 L HN 0.392 nan 8.230 nan 0.000 0.433 164 c N -1.264 116.998 118.600 -0.564 0.000 2.413 164 c HA -0.158 4.424 4.570 0.020 0.000 0.277 164 c C 2.876 176.856 174.090 -0.183 0.000 1.228 164 c CA 1.534 57.604 56.329 -0.432 0.000 1.731 164 c CB -0.973 41.174 42.510 -0.605 0.000 2.042 164 c HN 0.597 nan 8.230 nan 0.000 0.468 165 V N -0.684 119.123 119.914 -0.178 0.000 2.548 165 V HA -0.096 4.036 4.120 0.020 0.000 0.249 165 V C 2.119 178.135 176.094 -0.131 0.000 1.055 165 V CA 2.258 64.487 62.300 -0.118 0.000 1.065 165 V CB -1.129 30.638 31.823 -0.093 0.000 0.681 165 V HN 0.605 nan 8.190 nan 0.000 0.462 166 E N 2.045 122.163 120.200 -0.136 0.000 2.047 166 E HA -0.151 4.211 4.350 0.020 0.000 0.191 166 E C 2.486 178.965 176.600 -0.202 0.000 0.987 166 E CA 1.861 58.182 56.400 -0.132 0.000 0.799 166 E CB -0.280 29.363 29.700 -0.094 0.000 0.752 166 E HN 0.860 nan 8.360 nan 0.000 0.449 167 S N 1.106 116.661 115.700 -0.242 0.000 2.368 167 S HA -0.140 4.342 4.470 0.020 0.000 0.224 167 S C 2.088 176.185 174.600 -0.839 0.000 1.029 167 S CA 0.689 58.586 58.200 -0.505 0.000 0.988 167 S CB -0.360 62.648 63.200 -0.321 0.000 0.838 167 S HN 0.162 nan 8.310 nan 0.000 0.462 168 L N 2.101 123.066 121.223 -0.430 0.000 2.042 168 L HA 0.017 4.369 4.340 0.020 0.000 0.210 168 L C 2.595 179.302 176.870 -0.273 0.000 1.076 168 L CA 1.622 56.297 54.840 -0.274 0.000 0.749 168 L CB -0.758 41.247 42.059 -0.090 0.000 0.893 168 L HN 0.213 nan 8.230 nan 0.000 0.432 169 R N -0.796 119.564 120.500 -0.233 0.000 2.081 169 R HA -0.189 4.163 4.340 0.020 0.000 0.235 169 R C 2.460 178.637 176.300 -0.205 0.000 1.131 169 R CA 1.710 57.699 56.100 -0.185 0.000 0.960 169 R CB -0.445 29.775 30.300 -0.134 0.000 0.856 169 R HN 0.404 nan 8.270 nan 0.000 0.436 170 R N 0.079 120.427 120.500 -0.253 0.000 2.073 170 R HA -0.171 4.181 4.340 0.020 0.000 0.234 170 R C 1.892 178.124 176.300 -0.113 0.000 1.134 170 R CA 1.544 57.533 56.100 -0.184 0.000 0.952 170 R CB -0.228 29.958 30.300 -0.191 0.000 0.850 170 R HN 0.179 nan 8.270 nan 0.000 0.433 171 Y N 0.965 121.148 120.300 -0.196 0.000 2.181 171 Y HA -0.177 4.384 4.550 0.018 0.000 0.288 171 Y C 2.168 177.682 175.900 -0.642 0.000 1.146 171 Y CA 0.809 58.678 58.100 -0.385 0.000 1.164 171 Y CB -0.757 37.426 38.460 -0.461 0.000 0.982 171 Y HN 0.070 nan 8.280 nan 0.000 0.515 172 L N -0.397 120.612 121.223 -0.357 0.000 2.083 172 L HA -0.206 4.146 4.340 0.020 0.000 0.209 172 L C 2.506 179.177 176.870 -0.332 0.000 1.083 172 L CA 1.760 56.336 54.840 -0.440 0.000 0.752 172 L CB -0.399 41.408 42.059 -0.420 0.000 0.899 172 L HN 0.133 nan 8.230 nan 0.000 0.433 173 E N 0.589 120.656 120.200 -0.221 0.000 2.046 173 E HA -0.177 4.184 4.350 0.020 0.000 0.190 173 E C 1.895 178.421 176.600 -0.124 0.000 0.982 173 E CA 1.336 57.650 56.400 -0.144 0.000 0.800 173 E CB -0.085 29.558 29.700 -0.095 0.000 0.756 173 E HN 0.285 nan 8.360 nan 0.000 0.449 174 N N -0.231 118.409 118.700 -0.100 0.000 2.289 174 N HA -0.051 4.701 4.740 0.020 0.000 0.184 174 N C 1.127 176.602 175.510 -0.058 0.000 1.016 174 N CA 1.393 54.433 53.050 -0.016 0.000 0.872 174 N CB -0.238 38.316 38.487 0.112 0.000 0.973 174 N HN 0.277 nan 8.380 nan 0.000 0.433 175 G N 0.600 109.191 108.800 -0.348 0.000 3.805 175 G HA2 0.026 3.997 3.960 0.020 0.000 0.290 175 G HA3 0.026 3.997 3.960 0.020 0.000 0.290 175 G C 1.111 175.796 174.900 -0.358 0.000 1.077 175 G CA -0.313 44.475 45.100 -0.521 0.000 0.852 175 G HN 0.332 nan 8.290 nan 0.000 0.531 176 K N 0.543 120.809 120.400 -0.224 0.000 2.211 176 K HA -0.144 4.188 4.320 0.020 0.000 0.204 176 K C 1.692 178.240 176.600 -0.087 0.000 1.047 176 K CA 1.429 57.624 56.287 -0.154 0.000 0.935 176 K CB -0.087 32.351 32.500 -0.104 0.000 0.728 176 K HN 0.402 nan 8.250 nan 0.000 0.452 177 E N 1.426 121.591 120.200 -0.058 0.000 2.153 177 E HA -0.192 4.169 4.350 0.020 0.000 0.194 177 E C 1.396 177.983 176.600 -0.022 0.000 0.988 177 E CA 1.991 58.379 56.400 -0.020 0.000 0.811 177 E CB 0.089 29.793 29.700 0.006 0.000 0.746 177 E HN 0.638 nan 8.360 nan 0.000 0.466 178 T N -2.086 112.439 114.554 -0.047 0.000 3.085 178 T HA 0.131 4.493 4.350 0.020 0.000 0.241 178 T C 2.038 176.684 174.700 -0.091 0.000 0.988 178 T CA -0.058 62.003 62.100 -0.065 0.000 1.117 178 T CB -0.498 68.356 68.868 -0.022 0.000 0.978 178 T HN 0.082 nan 8.240 nan 0.000 0.454 179 L N 0.847 121.991 121.223 -0.133 0.000 2.191 179 L HA 0.061 4.412 4.340 0.020 0.000 0.212 179 L C 2.258 179.154 176.870 0.042 0.000 1.103 179 L CA 1.241 56.031 54.840 -0.084 0.000 0.769 179 L CB -0.553 41.300 42.059 -0.342 0.000 0.908 179 L HN 0.352 nan 8.230 nan 0.000 0.438 180 Q N -0.280 119.517 119.800 -0.005 0.000 2.189 180 Q HA 0.170 4.522 4.340 0.020 0.000 0.221 180 Q C 0.094 176.155 176.000 0.101 0.000 0.848 180 Q CA -0.098 55.751 55.803 0.077 0.000 1.007 180 Q CB 0.668 29.408 28.738 0.003 0.000 1.116 180 Q HN 0.228 nan 8.270 nan 0.000 0.481 181 R N 0.740 121.311 120.500 0.117 0.000 2.439 181 R HA 0.612 4.964 4.340 0.020 0.000 0.310 181 R C -1.482 174.955 176.300 0.230 0.000 0.955 181 R CA -0.256 55.919 56.100 0.125 0.000 0.853 181 R CB 1.317 31.657 30.300 0.068 0.000 1.171 181 R HN 0.079 nan 8.270 nan 0.000 0.449 182 A N 3.841 126.806 122.820 0.241 0.000 2.292 182 A HA 0.362 4.694 4.320 0.020 0.000 0.319 182 A C -1.028 176.743 177.584 0.313 0.000 1.206 182 A CA -0.717 51.526 52.037 0.344 0.000 0.835 182 A CB 0.871 20.024 19.000 0.255 0.000 1.164 182 A HN 0.720 nan 8.150 nan 0.000 0.505 183 D N 4.391 125.024 120.400 0.389 0.000 2.329 183 D HA 0.383 5.034 4.640 0.020 0.000 0.232 183 D C -2.452 174.003 176.300 0.258 0.000 1.088 183 D CA -0.975 53.190 54.000 0.275 0.000 0.835 183 D CB 1.716 42.663 40.800 0.246 0.000 1.078 183 D HN 0.331 nan 8.370 nan 0.000 0.495 184 P HA 0.172 nan 4.420 nan 0.000 0.272 184 P C -2.607 174.714 177.300 0.034 0.000 1.230 184 P CA -1.261 61.894 63.100 0.091 0.000 0.788 184 P CB 0.233 32.002 31.700 0.116 0.000 0.949 185 P HA 0.194 nan 4.420 nan 0.000 0.275 185 P C -0.604 176.757 177.300 0.102 0.000 1.227 185 P CA -0.064 63.072 63.100 0.060 0.000 0.781 185 P CB 0.743 32.345 31.700 -0.164 0.000 0.906 186 K N 1.600 122.102 120.400 0.170 0.000 2.248 186 K HA 0.396 4.727 4.320 0.020 0.000 0.281 186 K C 0.540 177.265 176.600 0.209 0.000 1.054 186 K CA -0.346 56.031 56.287 0.149 0.000 0.903 186 K CB 0.742 33.320 32.500 0.131 0.000 1.077 186 K HN 0.499 nan 8.250 nan 0.000 0.474 187 T N 0.077 114.742 114.554 0.185 0.000 2.912 187 T HA 0.519 4.881 4.350 0.020 0.000 0.288 187 T C -0.605 174.285 174.700 0.316 0.000 1.030 187 T CA -0.873 61.366 62.100 0.233 0.000 1.020 187 T CB 1.495 70.430 68.868 0.112 0.000 1.056 187 T HN 0.811 nan 8.240 nan 0.000 0.480 188 H N -1.144 118.040 119.070 0.190 0.000 3.024 188 H HA 0.522 5.090 4.556 0.020 0.000 0.324 188 H C -2.333 173.187 175.328 0.321 0.000 1.347 188 H CA -0.872 55.299 56.048 0.204 0.000 1.182 188 H CB 0.850 30.706 29.762 0.155 0.000 1.889 188 H HN 0.588 nan 8.280 nan 0.000 0.528 189 V N 2.488 122.581 119.914 0.298 0.000 2.448 189 V HA 0.412 4.543 4.120 0.020 0.000 0.295 189 V C 0.516 176.926 176.094 0.526 0.000 1.025 189 V CA -0.161 62.362 62.300 0.371 0.000 0.859 189 V CB 1.485 33.609 31.823 0.501 0.000 0.988 189 V HN 0.995 nan 8.190 nan 0.000 0.431 190 T N 0.689 115.470 114.554 0.379 0.000 2.929 190 T HA 0.509 4.871 4.350 0.020 0.000 0.284 190 T C -0.592 174.126 174.700 0.031 0.000 1.014 190 T CA -0.608 61.700 62.100 0.347 0.000 1.051 190 T CB 1.688 70.802 68.868 0.410 0.000 1.028 190 T HN 0.694 nan 8.240 nan 0.000 0.485 191 H N 1.261 120.088 119.070 -0.405 0.000 2.646 191 H HA 0.349 4.917 4.556 0.020 0.000 0.328 191 H C -1.410 173.723 175.328 -0.325 0.000 0.998 191 H CA -0.507 55.087 56.048 -0.757 0.000 1.225 191 H CB 0.639 29.209 29.762 -1.988 0.000 1.457 191 H HN 0.775 nan 8.280 nan 0.000 0.505 192 H N 5.658 124.477 119.070 -0.418 0.000 2.866 192 H HA 0.287 4.855 4.556 0.020 0.000 0.287 192 H C -2.427 172.744 175.328 -0.261 0.000 1.106 192 H CA -1.952 53.961 56.048 -0.224 0.000 1.396 192 H CB 1.324 30.974 29.762 -0.186 0.000 1.469 192 H HN 0.489 nan 8.280 nan 0.000 0.500 193 P HA -0.017 nan 4.420 nan 0.000 0.267 193 P C 0.509 177.763 177.300 -0.076 0.000 1.209 193 P CA 0.051 63.098 63.100 -0.089 0.000 0.763 193 P CB 0.947 32.639 31.700 -0.013 0.000 0.816 194 I N 1.041 121.552 120.570 -0.099 0.000 2.385 194 I HA -0.004 4.178 4.170 0.020 0.000 0.244 194 I C 1.282 177.360 176.117 -0.064 0.000 1.089 194 I CA 1.468 62.722 61.300 -0.076 0.000 1.410 194 I CB -0.790 37.156 38.000 -0.089 0.000 1.117 194 I HN 0.382 nan 8.210 nan 0.000 0.429 195 S N -1.026 114.629 115.700 -0.075 0.000 2.840 195 S HA 0.345 4.826 4.470 0.020 0.000 0.307 195 S C 0.374 174.897 174.600 -0.128 0.000 1.180 195 S CA -0.627 57.526 58.200 -0.078 0.000 0.846 195 S CB 1.730 64.899 63.200 -0.053 0.000 1.233 195 S HN 0.002 nan 8.310 nan 0.000 0.548 196 D N 0.738 121.021 120.400 -0.195 0.000 2.133 196 D HA -0.074 4.578 4.640 0.020 0.000 0.195 196 D C 0.765 176.712 176.300 -0.589 0.000 0.997 196 D CA 1.968 55.714 54.000 -0.423 0.000 0.840 196 D CB -0.323 40.127 40.800 -0.583 0.000 0.947 196 D HN 0.758 nan 8.370 nan 0.000 0.452 197 H N -1.124 117.934 119.070 -0.020 0.000 2.567 197 H HA 0.394 4.962 4.556 0.020 0.000 0.267 197 H C -0.311 174.991 175.328 -0.044 0.000 1.148 197 H CA -0.265 55.770 56.048 -0.021 0.000 1.031 197 H CB 0.768 30.523 29.762 -0.012 0.000 1.691 197 H HN -0.060 nan 8.280 nan 0.000 0.588 198 E N 1.615 121.806 120.200 -0.014 0.000 2.256 198 E HA 0.442 4.804 4.350 0.020 0.000 0.268 198 E C -1.034 175.483 176.600 -0.138 0.000 0.877 198 E CA -1.014 55.345 56.400 -0.068 0.000 0.757 198 E CB 3.298 32.961 29.700 -0.061 0.000 1.183 198 E HN 0.112 nan 8.360 nan 0.000 0.418 199 V N -0.563 119.216 119.914 -0.225 0.000 2.925 199 V HA 0.619 4.751 4.120 0.020 0.000 0.311 199 V C -0.344 175.488 176.094 -0.437 0.000 1.104 199 V CA -0.707 61.379 62.300 -0.358 0.000 0.954 199 V CB 1.923 33.431 31.823 -0.525 0.000 1.022 199 V HN 0.541 nan 8.190 nan 0.000 0.427 200 T N 5.571 119.868 114.554 -0.428 0.000 2.767 200 T HA 0.651 5.013 4.350 0.020 0.000 0.288 200 T C -0.296 174.106 174.700 -0.497 0.000 0.963 200 T CA -0.159 61.693 62.100 -0.413 0.000 1.019 200 T CB 0.718 69.403 68.868 -0.305 0.000 0.923 200 T HN 0.620 nan 8.240 nan 0.000 0.468 201 L N 3.905 124.802 121.223 -0.544 0.000 2.305 201 L HA 0.586 4.938 4.340 0.020 0.000 0.284 201 L C 0.310 177.039 176.870 -0.236 0.000 1.013 201 L CA -0.759 53.809 54.840 -0.453 0.000 0.819 201 L CB 1.474 43.106 42.059 -0.712 0.000 1.227 201 L HN 0.413 nan 8.230 nan 0.000 0.417 202 R N 2.804 123.291 120.500 -0.022 0.000 2.439 202 R HA 0.416 4.768 4.340 0.020 0.000 0.310 202 R C -1.254 175.149 176.300 0.172 0.000 0.955 202 R CA -0.433 55.661 56.100 -0.010 0.000 0.853 202 R CB 1.678 31.733 30.300 -0.408 0.000 1.171 202 R HN 0.687 nan 8.270 nan 0.000 0.449 203 c N 6.566 125.325 118.600 0.264 0.000 2.285 203 c HA 0.511 5.092 4.570 0.020 0.000 0.335 203 c C -0.861 173.200 174.090 -0.048 0.000 1.267 203 c CA -0.596 55.774 56.329 0.068 0.000 1.762 203 c CB -0.667 41.692 42.510 -0.252 0.000 2.365 203 c HN 0.865 nan 8.230 nan 0.000 0.527 204 W N 4.123 125.375 121.300 -0.080 0.000 2.496 204 W HA 0.616 5.287 4.660 0.019 0.000 0.327 204 W C -0.036 176.542 176.519 0.097 0.000 1.086 204 W CA -0.409 56.948 57.345 0.021 0.000 1.222 204 W CB 1.409 30.791 29.460 -0.130 0.000 1.304 204 W HN 0.873 nan 8.180 nan 0.000 0.547 205 A N 4.313 127.409 122.820 0.461 0.000 2.357 205 A HA 0.845 5.176 4.320 0.020 0.000 0.295 205 A C -1.450 176.506 177.584 0.621 0.000 1.121 205 A CA -0.553 51.706 52.037 0.369 0.000 0.742 205 A CB 0.506 19.559 19.000 0.089 0.000 1.181 205 A HN 0.669 nan 8.150 nan 0.000 0.454 206 L N 1.164 122.700 121.223 0.522 0.000 2.333 206 L HA 0.749 5.100 4.340 0.020 0.000 0.263 206 L C 1.214 178.272 176.870 0.314 0.000 1.014 206 L CA -0.366 54.722 54.840 0.413 0.000 0.820 206 L CB 2.063 44.299 42.059 0.294 0.000 1.352 206 L HN 1.234 nan 8.230 nan 0.000 0.421 207 G N 1.415 110.294 108.800 0.131 0.000 2.225 207 G HA2 -0.305 3.667 3.960 0.020 0.000 0.267 207 G HA3 -0.305 3.667 3.960 0.020 0.000 0.267 207 G C -0.262 174.716 174.900 0.131 0.000 1.024 207 G CA 0.723 45.867 45.100 0.074 0.000 0.784 207 G HN 0.532 nan 8.290 nan 0.000 0.507 208 F N -1.539 118.478 119.950 0.112 0.000 2.403 208 F HA 0.858 5.397 4.527 0.020 0.000 0.326 208 F C -0.224 175.772 175.800 0.326 0.000 1.081 208 F CA -2.748 55.287 58.000 0.059 0.000 1.041 208 F CB 1.172 39.989 39.000 -0.305 0.000 1.234 208 F HN 0.178 nan 8.300 nan 0.000 0.503 209 Y N 3.086 123.653 120.300 0.444 0.000 2.442 209 Y HA 0.476 5.038 4.550 0.020 0.000 0.330 209 Y C -2.933 173.283 175.900 0.525 0.000 1.100 209 Y CA -2.553 55.835 58.100 0.480 0.000 1.034 209 Y CB 2.216 40.869 38.460 0.321 0.000 1.285 209 Y HN 0.536 nan 8.280 nan 0.000 0.440 210 P HA 0.166 nan 4.420 nan 0.000 0.286 210 P C -0.071 177.176 177.300 -0.089 0.000 1.293 210 P CA 0.565 63.245 63.100 -0.700 0.000 0.770 210 P CB 0.898 32.255 31.700 -0.573 0.000 1.206 211 A N -0.936 121.590 122.820 -0.490 0.000 1.969 211 A HA -0.106 4.226 4.320 0.020 0.000 0.218 211 A C 1.167 178.721 177.584 -0.050 0.000 1.169 211 A CA 1.027 52.713 52.037 -0.586 0.000 0.635 211 A CB -1.144 17.057 19.000 -1.333 0.000 0.810 211 A HN 0.591 nan 8.150 nan 0.000 0.445 212 E N -0.024 120.105 120.200 -0.117 0.000 2.480 212 E HA 0.341 4.703 4.350 0.020 0.000 0.258 212 E C -0.515 176.074 176.600 -0.019 0.000 0.984 212 E CA 0.547 56.894 56.400 -0.089 0.000 0.930 212 E CB -0.064 29.548 29.700 -0.147 0.000 0.936 212 E HN 0.422 nan 8.360 nan 0.000 0.466 213 I N 2.806 123.347 120.570 -0.047 0.000 2.947 213 I HA 0.316 4.498 4.170 0.020 0.000 0.301 213 I C -1.445 174.610 176.117 -0.103 0.000 1.453 213 I CA -0.343 60.898 61.300 -0.097 0.000 0.984 213 I CB 2.205 40.000 38.000 -0.342 0.000 1.333 213 I HN 0.463 nan 8.210 nan 0.000 0.475 214 T N 6.538 121.029 114.554 -0.105 0.000 2.881 214 T HA 0.583 4.945 4.350 0.020 0.000 0.291 214 T C -0.935 173.711 174.700 -0.090 0.000 0.990 214 T CA -0.404 61.647 62.100 -0.081 0.000 0.976 214 T CB 1.231 70.063 68.868 -0.060 0.000 0.970 214 T HN 0.282 nan 8.240 nan 0.000 0.438 215 L N 3.921 125.092 121.223 -0.086 0.000 2.356 215 L HA 0.749 5.101 4.340 0.020 0.000 0.277 215 L C 0.111 176.936 176.870 -0.074 0.000 0.996 215 L CA -0.759 54.017 54.840 -0.106 0.000 0.822 215 L CB 1.982 43.974 42.059 -0.111 0.000 1.256 215 L HN 0.794 nan 8.230 nan 0.000 0.413 216 T N -2.042 112.461 114.554 -0.086 0.000 2.916 216 T HA 0.527 4.889 4.350 0.020 0.000 0.305 216 T C -1.369 173.326 174.700 -0.009 0.000 1.119 216 T CA -0.712 61.392 62.100 0.006 0.000 1.008 216 T CB 1.392 70.291 68.868 0.053 0.000 1.129 216 T HN 0.383 nan 8.240 nan 0.000 0.480 217 W N 1.099 122.480 121.300 0.134 0.000 2.520 217 W HA 0.617 5.289 4.660 0.020 0.000 0.323 217 W C 0.222 176.851 176.519 0.183 0.000 1.062 217 W CA -0.539 56.910 57.345 0.174 0.000 1.215 217 W CB 1.908 31.471 29.460 0.172 0.000 1.340 217 W HN 0.658 nan 8.180 nan 0.000 0.516 218 Q N 2.496 122.607 119.800 0.518 0.000 2.365 218 Q HA 0.466 4.818 4.340 0.020 0.000 0.269 218 Q C -0.739 175.347 176.000 0.143 0.000 1.061 218 Q CA -1.233 54.746 55.803 0.292 0.000 0.816 218 Q CB 2.830 31.738 28.738 0.285 0.000 1.325 218 Q HN 0.370 nan 8.270 nan 0.000 0.446 219 R N 2.192 122.649 120.500 -0.072 0.000 2.360 219 R HA 0.163 4.515 4.340 0.020 0.000 0.318 219 R C -1.050 175.135 176.300 -0.192 0.000 0.950 219 R CA -0.156 55.701 56.100 -0.406 0.000 0.837 219 R CB 0.605 30.596 30.300 -0.514 0.000 1.165 219 R HN 0.665 nan 8.270 nan 0.000 0.458 220 D N 3.613 123.921 120.400 -0.153 0.000 2.837 220 D HA -0.187 4.465 4.640 0.020 0.000 0.230 220 D C 0.725 177.014 176.300 -0.020 0.000 1.152 220 D CA 1.951 55.913 54.000 -0.062 0.000 0.736 220 D CB -1.070 39.690 40.800 -0.066 0.000 1.084 220 D HN 1.079 nan 8.370 nan 0.000 0.429 221 G N -0.127 108.681 108.800 0.013 0.000 2.159 221 G HA2 -0.350 3.622 3.960 0.020 0.000 0.256 221 G HA3 -0.350 3.622 3.960 0.020 0.000 0.256 221 G C 0.057 174.958 174.900 0.002 0.000 0.977 221 G CA 0.553 45.669 45.100 0.026 0.000 0.652 221 G HN 0.633 nan 8.290 nan 0.000 0.531 222 E N 0.946 121.145 120.200 -0.001 0.000 2.171 222 E HA 0.417 4.779 4.350 0.020 0.000 0.271 222 E C -0.559 176.057 176.600 0.027 0.000 0.916 222 E CA -0.929 55.470 56.400 -0.002 0.000 0.774 222 E CB 0.702 30.395 29.700 -0.012 0.000 1.128 222 E HN 0.175 nan 8.360 nan 0.000 0.403 223 D N 3.645 124.061 120.400 0.027 0.000 2.488 223 D HA -0.027 4.624 4.640 0.020 0.000 0.238 223 D C -0.092 176.255 176.300 0.077 0.000 1.138 223 D CA 0.516 54.552 54.000 0.060 0.000 0.873 223 D CB 0.898 41.717 40.800 0.031 0.000 1.183 223 D HN 0.437 nan 8.370 nan 0.000 0.458 224 Q N 1.656 121.535 119.800 0.131 0.000 2.404 224 Q HA 0.098 4.449 4.340 0.020 0.000 0.368 224 Q C 1.048 177.118 176.000 0.116 0.000 0.939 224 Q CA -0.189 55.691 55.803 0.129 0.000 1.099 224 Q CB 0.480 29.333 28.738 0.192 0.000 1.284 224 Q HN 0.399 nan 8.270 nan 0.000 0.421 225 T N 0.746 115.350 114.554 0.083 0.000 2.597 225 T HA -0.242 4.120 4.350 0.020 0.000 0.267 225 T C 1.672 176.402 174.700 0.051 0.000 1.053 225 T CA 1.805 63.943 62.100 0.063 0.000 1.165 225 T CB 0.159 69.049 68.868 0.038 0.000 0.863 225 T HN 0.248 nan 8.240 nan 0.000 0.427 226 Q N 0.886 120.710 119.800 0.040 0.000 2.291 226 Q HA -0.075 4.277 4.340 0.020 0.000 0.206 226 Q C 1.230 177.248 176.000 0.029 0.000 0.976 226 Q CA 1.204 57.024 55.803 0.028 0.000 0.875 226 Q CB -0.125 28.626 28.738 0.022 0.000 0.927 226 Q HN 0.467 nan 8.270 nan 0.000 0.450 227 D N -0.978 119.447 120.400 0.042 0.000 2.395 227 D HA 0.084 4.736 4.640 0.020 0.000 0.213 227 D C -0.487 175.832 176.300 0.032 0.000 1.110 227 D CA 0.162 54.181 54.000 0.031 0.000 0.835 227 D CB 0.594 41.416 40.800 0.036 0.000 0.965 227 D HN 0.036 nan 8.370 nan 0.000 0.505 228 T N 0.924 115.517 114.554 0.064 0.000 2.795 228 T HA 0.157 4.519 4.350 0.020 0.000 0.282 228 T C 0.083 174.827 174.700 0.073 0.000 0.980 228 T CA -0.407 61.752 62.100 0.099 0.000 1.012 228 T CB 2.335 71.314 68.868 0.185 0.000 0.936 228 T HN -0.097 nan 8.240 nan 0.000 0.457 229 E N 2.904 123.158 120.200 0.089 0.000 2.089 229 E HA 0.295 4.657 4.350 0.020 0.000 0.284 229 E C -1.263 175.341 176.600 0.007 0.000 1.023 229 E CA -0.633 55.802 56.400 0.060 0.000 0.819 229 E CB 0.609 30.391 29.700 0.136 0.000 1.076 229 E HN 0.289 nan 8.360 nan 0.000 0.396 230 L N 6.474 127.635 121.223 -0.104 0.000 2.298 230 L HA 0.259 4.611 4.340 0.020 0.000 0.284 230 L C -0.553 176.097 176.870 -0.367 0.000 1.013 230 L CA -0.774 53.946 54.840 -0.201 0.000 0.824 230 L CB 1.354 43.356 42.059 -0.094 0.000 1.221 230 L HN 0.281 nan 8.230 nan 0.000 0.418 231 V N 1.779 121.285 119.914 -0.679 0.000 2.904 231 V HA 0.488 4.620 4.120 0.020 0.000 0.305 231 V C 0.296 176.167 176.094 -0.372 0.000 1.067 231 V CA -0.808 61.101 62.300 -0.651 0.000 1.044 231 V CB 1.233 32.397 31.823 -1.098 0.000 1.050 231 V HN 0.908 nan 8.190 nan 0.000 0.475 232 E N 1.776 121.829 120.200 -0.244 0.000 2.392 232 E HA 0.134 4.496 4.350 0.020 0.000 0.264 232 E C -0.103 176.445 176.600 -0.087 0.000 1.024 232 E CA -0.373 55.947 56.400 -0.134 0.000 0.903 232 E CB 0.630 30.276 29.700 -0.091 0.000 0.963 232 E HN 0.890 nan 8.360 nan 0.000 0.432 233 T N 5.139 119.680 114.554 -0.022 0.000 2.908 233 T HA 0.060 4.422 4.350 0.020 0.000 0.301 233 T C 0.042 174.810 174.700 0.114 0.000 1.019 233 T CA 0.192 62.341 62.100 0.082 0.000 1.152 233 T CB 0.082 69.002 68.868 0.088 0.000 0.966 233 T HN 0.454 nan 8.240 nan 0.000 0.540 234 R N 3.424 124.029 120.500 0.175 0.000 2.750 234 R HA 0.587 4.938 4.340 0.020 0.000 0.281 234 R C -3.217 173.199 176.300 0.193 0.000 0.972 234 R CA -2.493 53.708 56.100 0.169 0.000 0.912 234 R CB 1.457 31.814 30.300 0.095 0.000 1.187 234 R HN 0.276 nan 8.270 nan 0.000 0.464 235 P HA 0.093 nan 4.420 nan 0.000 0.280 235 P C -0.174 177.023 177.300 -0.171 0.000 1.244 235 P CA -0.165 62.807 63.100 -0.214 0.000 0.784 235 P CB 1.751 33.364 31.700 -0.145 0.000 0.913 236 A N 3.054 125.716 122.820 -0.264 0.000 2.021 236 A HA 0.338 4.670 4.320 0.020 0.000 0.216 236 A C 1.636 179.151 177.584 -0.115 0.000 1.163 236 A CA 1.289 53.244 52.037 -0.137 0.000 0.676 236 A CB -1.107 17.812 19.000 -0.134 0.000 0.818 236 A HN 0.683 nan 8.150 nan 0.000 0.453 237 G N -0.062 108.641 108.800 -0.161 0.000 2.184 237 G HA2 -0.213 3.759 3.960 0.020 0.000 0.206 237 G HA3 -0.213 3.759 3.960 0.020 0.000 0.206 237 G C 0.065 174.905 174.900 -0.100 0.000 0.995 237 G CA 0.665 45.700 45.100 -0.109 0.000 0.651 237 G HN 0.839 nan 8.290 nan 0.000 0.511 238 D N -0.558 119.770 120.400 -0.121 0.000 2.623 238 D HA 0.384 5.036 4.640 0.020 0.000 0.252 238 D C 1.140 177.380 176.300 -0.100 0.000 1.294 238 D CA 0.271 54.217 54.000 -0.090 0.000 0.824 238 D CB -0.109 40.651 40.800 -0.067 0.000 1.070 238 D HN 1.079 nan 8.370 nan 0.000 0.487 239 R N -1.280 119.137 120.500 -0.139 0.000 3.218 239 R HA -0.231 4.121 4.340 0.020 0.000 0.397 239 R C -0.306 175.897 176.300 -0.161 0.000 0.440 239 R CA 1.723 57.758 56.100 -0.108 0.000 1.454 239 R CB -2.775 27.481 30.300 -0.074 0.000 1.907 239 R HN 0.320 nan 8.270 nan 0.000 0.306 240 T N -1.439 112.985 114.554 -0.218 0.000 2.824 240 T HA 0.681 5.042 4.350 0.020 0.000 0.277 240 T C 0.101 174.395 174.700 -0.675 0.000 0.975 240 T CA -0.326 61.639 62.100 -0.226 0.000 0.966 240 T CB 0.834 69.645 68.868 -0.096 0.000 1.054 240 T HN 0.206 nan 8.240 nan 0.000 0.533 241 F N -0.357 119.301 119.950 -0.486 0.000 2.618 241 F HA 0.615 5.154 4.527 0.019 0.000 0.332 241 F C 0.435 175.708 175.800 -0.878 0.000 1.061 241 F CA -1.012 56.594 58.000 -0.657 0.000 0.974 241 F CB 2.221 40.802 39.000 -0.698 0.000 1.310 241 F HN 0.589 nan 8.300 nan 0.000 0.491 242 Q N 0.787 120.506 119.800 -0.134 0.000 2.456 242 Q HA 0.663 5.015 4.340 0.020 0.000 0.283 242 Q C -1.485 174.755 176.000 0.400 0.000 1.084 242 Q CA -1.328 54.610 55.803 0.226 0.000 0.801 242 Q CB 3.822 32.730 28.738 0.283 0.000 1.434 242 Q HN 0.539 nan 8.270 nan 0.000 0.419 243 K N 1.260 121.951 120.400 0.484 0.000 2.610 243 K HA 0.458 4.790 4.320 0.020 0.000 0.278 243 K C -2.051 174.645 176.600 0.161 0.000 0.964 243 K CA -0.586 55.836 56.287 0.224 0.000 0.859 243 K CB 1.877 34.518 32.500 0.234 0.000 1.434 243 K HN 0.775 nan 8.250 nan 0.000 0.410 244 W N 0.905 122.093 121.300 -0.187 0.000 3.083 244 W HA 0.817 5.489 4.660 0.020 0.000 0.333 244 W C -1.959 174.415 176.519 -0.242 0.000 1.217 244 W CA -1.073 56.031 57.345 -0.401 0.000 1.170 244 W CB 1.362 30.177 29.460 -1.074 0.000 1.437 244 W HN 0.686 nan 8.180 nan 0.000 0.557 245 A N 1.381 124.388 122.820 0.312 0.000 2.374 245 A HA 0.887 5.218 4.320 0.020 0.000 0.305 245 A C -1.354 176.592 177.584 0.604 0.000 1.053 245 A CA -0.474 51.784 52.037 0.368 0.000 0.726 245 A CB 1.351 20.483 19.000 0.220 0.000 1.229 245 A HN 1.329 nan 8.150 nan 0.000 0.431 246 A N 1.057 124.169 122.820 0.486 0.000 2.454 246 A HA 0.894 5.226 4.320 0.020 0.000 0.302 246 A C -0.546 176.984 177.584 -0.089 0.000 1.079 246 A CA -0.164 51.976 52.037 0.171 0.000 0.731 246 A CB 1.582 20.611 19.000 0.049 0.000 1.299 246 A HN 2.264 nan 8.150 nan 0.000 0.413 247 V N -0.921 118.725 119.914 -0.447 0.000 2.888 247 V HA 0.779 4.911 4.120 0.020 0.000 0.309 247 V C -0.776 175.018 176.094 -0.500 0.000 1.114 247 V CA -0.816 61.199 62.300 -0.476 0.000 0.940 247 V CB 1.207 32.611 31.823 -0.699 0.000 1.021 247 V HN 0.736 nan 8.190 nan 0.000 0.426 248 V N 4.665 124.373 119.914 -0.343 0.000 2.383 248 V HA 0.685 4.817 4.120 0.020 0.000 0.275 248 V C 0.325 176.206 176.094 -0.355 0.000 1.036 248 V CA 0.042 62.151 62.300 -0.319 0.000 0.889 248 V CB 1.268 32.978 31.823 -0.189 0.000 0.985 248 V HN 1.185 nan 8.190 nan 0.000 0.459 249 V N 3.828 123.477 119.914 -0.441 0.000 2.914 249 V HA 0.769 4.901 4.120 0.020 0.000 0.314 249 V C -2.885 173.087 176.094 -0.203 0.000 1.084 249 V CA -3.002 59.048 62.300 -0.416 0.000 0.963 249 V CB 2.173 33.463 31.823 -0.889 0.000 1.025 249 V HN 0.637 nan 8.190 nan 0.000 0.432 250 P HA 0.222 nan 4.420 nan 0.000 0.271 250 P C -0.056 177.255 177.300 0.017 0.000 1.216 250 P CA 0.182 63.284 63.100 0.004 0.000 0.771 250 P CB 0.508 32.235 31.700 0.046 0.000 0.864 251 S N 2.020 117.753 115.700 0.054 0.000 2.552 251 S HA 0.304 4.786 4.470 0.020 0.000 0.289 251 S C 1.409 176.072 174.600 0.105 0.000 1.304 251 S CA 0.356 58.604 58.200 0.080 0.000 1.063 251 S CB -0.519 62.749 63.200 0.114 0.000 0.848 251 S HN 0.983 nan 8.310 nan 0.000 0.499 252 G N 2.233 111.103 108.800 0.117 0.000 2.199 252 G HA2 -0.257 3.715 3.960 0.020 0.000 0.254 252 G HA3 -0.257 3.715 3.960 0.020 0.000 0.254 252 G C 0.270 175.247 174.900 0.128 0.000 0.982 252 G CA 0.348 45.520 45.100 0.120 0.000 0.632 252 G HN 0.745 nan 8.290 nan 0.000 0.529 253 E N -0.013 120.268 120.200 0.136 0.000 2.501 253 E HA 0.259 4.621 4.350 0.020 0.000 0.200 253 E C 1.601 178.360 176.600 0.265 0.000 1.016 253 E CA 0.074 56.584 56.400 0.184 0.000 0.921 253 E CB 0.193 30.014 29.700 0.201 0.000 1.034 253 E HN 0.556 nan 8.360 nan 0.000 0.468 254 E N 0.877 121.205 120.200 0.214 0.000 2.130 254 E HA -0.208 4.154 4.350 0.020 0.000 0.196 254 E C 1.605 178.422 176.600 0.362 0.000 0.998 254 E CA 0.964 57.513 56.400 0.247 0.000 0.806 254 E CB 0.070 29.959 29.700 0.316 0.000 0.738 254 E HN 0.100 nan 8.360 nan 0.000 0.459 255 Q N 0.015 119.993 119.800 0.297 0.000 2.488 255 Q HA -0.007 4.345 4.340 0.020 0.000 0.211 255 Q C 1.350 177.483 176.000 0.221 0.000 0.967 255 Q CA 0.662 56.614 55.803 0.249 0.000 0.926 255 Q CB 0.090 28.931 28.738 0.172 0.000 0.992 255 Q HN 0.302 nan 8.270 nan 0.000 0.506 256 R N -0.879 119.765 120.500 0.240 0.000 2.297 256 R HA 0.055 4.406 4.340 0.020 0.000 0.197 256 R C -0.190 176.107 176.300 -0.005 0.000 0.943 256 R CA 0.145 56.295 56.100 0.083 0.000 1.038 256 R CB 0.386 30.681 30.300 -0.008 0.000 0.957 256 R HN 0.107 nan 8.270 nan 0.000 0.484 257 Y N 0.267 120.671 120.300 0.173 0.000 2.360 257 Y HA 0.256 4.818 4.550 0.020 0.000 0.337 257 Y C 0.490 176.635 175.900 0.410 0.000 1.039 257 Y CA -0.849 57.416 58.100 0.275 0.000 1.109 257 Y CB 1.910 40.458 38.460 0.147 0.000 1.201 257 Y HN -0.135 nan 8.280 nan 0.000 0.458 258 T N -0.805 114.070 114.554 0.535 0.000 2.886 258 T HA 0.456 4.818 4.350 0.020 0.000 0.292 258 T C -1.027 173.586 174.700 -0.145 0.000 1.012 258 T CA -0.831 61.381 62.100 0.185 0.000 0.982 258 T CB 1.031 69.901 68.868 0.003 0.000 1.018 258 T HN 0.780 nan 8.240 nan 0.000 0.451 259 c N 4.400 122.624 118.600 -0.626 0.000 2.319 259 c HA 0.604 5.185 4.570 0.020 0.000 0.335 259 c C -0.368 173.274 174.090 -0.746 0.000 1.274 259 c CA -0.355 55.387 56.329 -0.979 0.000 1.806 259 c CB -0.740 41.022 42.510 -1.248 0.000 2.329 259 c HN 0.990 nan 8.230 nan 0.000 0.524 260 H N 4.359 123.259 119.070 -0.283 0.000 2.505 260 H HA 0.524 5.092 4.556 0.020 0.000 0.338 260 H C -0.750 174.484 175.328 -0.158 0.000 1.057 260 H CA -0.243 55.711 56.048 -0.158 0.000 1.202 260 H CB 1.768 31.473 29.762 -0.096 0.000 1.466 260 H HN 0.520 nan 8.280 nan 0.000 0.499 261 V N 4.143 124.033 119.914 -0.040 0.000 2.487 261 V HA 0.261 4.393 4.120 0.020 0.000 0.298 261 V C -0.254 175.824 176.094 -0.027 0.000 1.028 261 V CA -0.786 61.475 62.300 -0.064 0.000 0.860 261 V CB 1.971 33.740 31.823 -0.089 0.000 0.991 261 V HN 0.716 nan 8.190 nan 0.000 0.427 262 Q N 3.042 122.819 119.800 -0.037 0.000 2.321 262 Q HA 0.708 5.060 4.340 0.020 0.000 0.270 262 Q C -1.291 174.709 176.000 0.000 0.000 1.032 262 Q CA -0.696 55.096 55.803 -0.018 0.000 0.784 262 Q CB 2.786 31.504 28.738 -0.033 0.000 1.264 262 Q HN 0.889 nan 8.270 nan 0.000 0.448 263 H N -0.148 118.865 119.070 -0.094 0.000 3.085 263 H HA 0.051 4.619 4.556 0.019 0.000 0.356 263 H C -0.035 175.268 175.328 -0.042 0.000 1.178 263 H CA -0.411 55.578 56.048 -0.098 0.000 1.214 263 H CB 1.355 31.037 29.762 -0.134 0.000 1.881 263 H HN 0.744 nan 8.280 nan 0.000 0.538 264 E N 1.995 121.895 120.200 -0.499 0.000 2.333 264 E HA -0.071 4.291 4.350 0.020 0.000 0.198 264 E C 1.370 177.945 176.600 -0.041 0.000 1.007 264 E CA 1.127 57.386 56.400 -0.235 0.000 0.845 264 E CB 0.015 29.562 29.700 -0.255 0.000 0.766 264 E HN 0.645 nan 8.360 nan 0.000 0.507 265 G N 1.007 109.910 108.800 0.171 0.000 2.650 265 G HA2 0.050 4.022 3.960 0.020 0.000 0.214 265 G HA3 0.050 4.022 3.960 0.020 0.000 0.214 265 G C 0.503 175.519 174.900 0.192 0.000 1.136 265 G CA -0.147 45.129 45.100 0.294 0.000 0.789 265 G HN 0.101 nan 8.290 nan 0.000 0.536 266 L N 1.438 122.756 121.223 0.158 0.000 2.275 266 L HA 0.280 4.631 4.340 0.020 0.000 0.288 266 L C -0.871 176.031 176.870 0.053 0.000 1.046 266 L CA -1.892 53.004 54.840 0.093 0.000 0.805 266 L CB 2.096 44.203 42.059 0.081 0.000 1.193 266 L HN -0.064 nan 8.230 nan 0.000 0.426 267 P HA -0.125 nan 4.420 nan 0.000 0.220 267 P C -0.249 177.063 177.300 0.020 0.000 1.148 267 P CA 1.340 64.457 63.100 0.028 0.000 0.803 267 P CB 0.174 31.891 31.700 0.028 0.000 0.782 268 K N -1.528 118.885 120.400 0.023 0.000 2.551 268 K HA 0.465 4.797 4.320 0.020 0.000 0.269 268 K C -3.546 173.067 176.600 0.021 0.000 0.949 268 K CA -2.610 53.688 56.287 0.017 0.000 0.849 268 K CB 0.174 32.684 32.500 0.017 0.000 1.411 268 K HN -0.280 nan 8.250 nan 0.000 0.432 269 P HA 0.150 nan 4.420 nan 0.000 0.265 269 P C -0.490 176.830 177.300 0.033 0.000 1.193 269 P CA -0.097 63.018 63.100 0.026 0.000 0.765 269 P CB 0.393 32.110 31.700 0.028 0.000 0.823 270 L N 2.358 123.593 121.223 0.020 0.000 2.343 270 L HA 0.467 4.819 4.340 0.020 0.000 0.275 270 L C 0.501 177.355 176.870 -0.027 0.000 1.056 270 L CA -0.208 54.633 54.840 0.002 0.000 0.804 270 L CB 1.232 43.284 42.059 -0.012 0.000 1.203 270 L HN 0.277 nan 8.230 nan 0.000 0.440 271 T N 3.321 117.843 114.554 -0.054 0.000 2.809 271 T HA 0.679 5.041 4.350 0.020 0.000 0.284 271 T C -0.628 173.987 174.700 -0.142 0.000 0.992 271 T CA -0.427 61.570 62.100 -0.171 0.000 0.957 271 T CB 1.354 70.172 68.868 -0.082 0.000 0.942 271 T HN 0.105 nan 8.240 nan 0.000 0.439 272 L N 2.723 123.822 121.223 -0.206 0.000 2.333 272 L HA 0.747 5.099 4.340 0.020 0.000 0.263 272 L C 0.238 177.087 176.870 -0.035 0.000 1.014 272 L CA -0.801 53.983 54.840 -0.092 0.000 0.820 272 L CB 1.840 43.857 42.059 -0.070 0.000 1.352 272 L HN 0.453 nan 8.230 nan 0.000 0.421 273 R N -0.425 120.128 120.500 0.089 0.000 2.799 273 R HA 0.312 4.663 4.340 0.020 0.000 0.270 273 R C -1.506 174.985 176.300 0.318 0.000 1.010 273 R CA -0.818 55.422 56.100 0.232 0.000 0.916 273 R CB 2.084 32.491 30.300 0.180 0.000 1.228 273 R HN 0.754 nan 8.270 nan 0.000 0.469 274 W N 2.936 124.378 121.300 0.237 0.000 2.264 274 W HA 0.036 4.708 4.660 0.019 0.000 0.331 274 W C -1.008 175.599 176.519 0.146 0.000 1.364 274 W CA 0.328 57.802 57.345 0.215 0.000 1.253 274 W CB 0.797 30.401 29.460 0.240 0.000 1.215 274 W HN 0.372 nan 8.180 nan 0.000 0.561 275 E N 7.844 127.561 120.200 -0.805 0.000 2.256 275 E HA 0.224 4.586 4.350 0.020 0.000 0.243 275 E C -1.636 174.183 176.600 -1.302 0.000 0.925 275 E CA -1.541 54.365 56.400 -0.824 0.000 0.748 275 E CB 0.976 30.457 29.700 -0.365 0.000 1.206 275 E HN 0.390 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.686 63.100 -0.690 0.000 0.800 276 P CB 0.000 31.523 31.700 -0.295 0.000 0.726