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 2h7y_1_A DATA FIRST_RESID 9 DATA SEQUENCE AGMFRALFRQ AVEDDRYGEF LDVLAEASAF RPQFASPEAC SERLDPVLLA DATA SEQUENCE GGPTDXAEGR AVLVGCTGTA ANGGPHEFLR LSTSFQEERD FLAVPLPGYG DATA SEQUENCE TGXXXGTALL PADLDTALDA QARAILRAAG DAPVVLLGHS GGALLAHELA DATA SEQUENCE FRLERAHGAP PAGIVLVDPY PPGHQEPIEV WSRQLGEGLF AGELEPMSDA DATA SEQUENCE RLLAMGRYAR FLAGPRPGRS SAPVLLVRAS EPLGDWQEER GDWRAHWDLP DATA SEQUENCE HTVADVPGDH FTMMRDHAPA VAEAVLSWLD AIEG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.644 177.584 0.099 0.000 1.274 9 A CA 0.000 52.087 52.037 0.083 0.000 0.836 9 A CB 0.000 19.042 19.000 0.069 0.000 0.831 10 G N 0.738 109.598 108.800 0.101 0.000 2.351 10 G HA2 0.439 4.398 3.960 -0.001 0.000 0.472 10 G HA3 0.439 4.398 3.960 -0.001 0.000 0.472 10 G C 0.196 175.170 174.900 0.124 0.000 1.570 10 G CA 0.170 45.342 45.100 0.120 0.000 0.921 10 G HN 1.544 nan 8.290 nan 0.000 0.674 11 M N 1.895 121.540 119.600 0.076 0.000 2.080 11 M HA 0.111 4.590 4.480 -0.001 0.000 0.260 11 M C 2.152 178.484 176.300 0.053 0.000 1.068 11 M CA 2.175 57.477 55.300 0.003 0.000 1.109 11 M CB -0.831 31.700 32.600 -0.114 0.000 1.342 11 M HN 0.585 nan 8.290 nan 0.000 0.405 12 F N -0.455 119.589 119.950 0.156 0.000 2.126 12 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 12 F C 2.689 178.654 175.800 0.274 0.000 1.096 12 F CA 1.967 60.121 58.000 0.257 0.000 1.255 12 F CB -0.502 38.617 39.000 0.198 0.000 0.997 12 F HN 0.200 nan 8.300 nan 0.000 0.479 13 R N 0.438 121.176 120.500 0.398 0.000 2.092 13 R HA -0.124 4.215 4.340 -0.001 0.000 0.231 13 R C 2.314 178.807 176.300 0.321 0.000 1.119 13 R CA 1.159 57.496 56.100 0.394 0.000 0.970 13 R CB -0.418 30.072 30.300 0.318 0.000 0.864 13 R HN 0.263 nan 8.270 nan 0.000 0.440 14 A N 1.174 124.102 122.820 0.180 0.000 1.902 14 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 14 A C 2.184 179.766 177.584 -0.003 0.000 1.181 14 A CA 1.073 53.152 52.037 0.069 0.000 0.623 14 A CB -0.491 18.530 19.000 0.034 0.000 0.818 14 A HN 0.321 nan 8.150 nan 0.000 0.443 15 L N -2.049 119.168 121.223 -0.009 0.000 2.046 15 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 15 L C 2.522 179.082 176.870 -0.518 0.000 1.077 15 L CA 1.754 56.494 54.840 -0.167 0.000 0.747 15 L CB -0.615 41.450 42.059 0.009 0.000 0.896 15 L HN 0.550 nan 8.230 nan 0.000 0.432 16 F N 0.693 120.218 119.950 -0.708 0.000 2.102 16 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 16 F C 2.925 178.655 175.800 -0.116 0.000 1.105 16 F CA 1.319 58.950 58.000 -0.614 0.000 1.239 16 F CB -0.011 38.992 39.000 0.005 0.000 0.991 16 F HN -0.100 nan 8.300 nan 0.000 0.474 17 R N 0.142 120.597 120.500 -0.075 0.000 2.083 17 R HA -0.275 4.065 4.340 -0.001 0.000 0.237 17 R C 2.315 178.400 176.300 -0.358 0.000 1.137 17 R CA 2.104 57.929 56.100 -0.458 0.000 0.951 17 R CB -0.469 29.568 30.300 -0.438 0.000 0.851 17 R HN 0.297 nan 8.270 nan 0.000 0.434 18 Q N 0.033 119.690 119.800 -0.238 0.000 2.084 18 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 18 Q C 1.792 177.701 176.000 -0.152 0.000 0.978 18 Q CA 2.138 57.836 55.803 -0.175 0.000 0.844 18 Q CB -0.289 28.375 28.738 -0.123 0.000 0.898 18 Q HN 0.440 nan 8.270 nan 0.000 0.426 19 A N -0.730 121.979 122.820 -0.186 0.000 1.933 19 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 19 A C 2.245 179.808 177.584 -0.035 0.000 1.175 19 A CA 1.607 53.598 52.037 -0.076 0.000 0.628 19 A CB -0.721 18.248 19.000 -0.052 0.000 0.814 19 A HN 0.274 nan 8.150 nan 0.000 0.444 20 V N -0.162 119.667 119.914 -0.142 0.000 2.270 20 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 20 V C 2.478 178.516 176.094 -0.093 0.000 1.043 20 V CA 2.152 64.392 62.300 -0.100 0.000 1.014 20 V CB -0.748 30.947 31.823 -0.213 0.000 0.645 20 V HN 0.761 nan 8.190 nan 0.000 0.447 21 E N 0.081 120.190 120.200 -0.153 0.000 2.147 21 E HA -0.292 4.058 4.350 -0.001 0.000 0.199 21 E C 1.222 177.783 176.600 -0.065 0.000 1.005 21 E CA 1.694 58.022 56.400 -0.120 0.000 0.810 21 E CB -0.052 29.559 29.700 -0.148 0.000 0.736 21 E HN 0.596 nan 8.360 nan 0.000 0.460 22 D N 0.291 120.664 120.400 -0.045 0.000 2.328 22 D HA -0.009 4.630 4.640 -0.001 0.000 0.221 22 D C -0.248 176.064 176.300 0.020 0.000 1.072 22 D CA 0.366 54.359 54.000 -0.011 0.000 0.850 22 D CB -0.019 40.779 40.800 -0.002 0.000 0.922 22 D HN 0.182 nan 8.370 nan 0.000 0.516 23 D N 0.832 121.249 120.400 0.027 0.000 2.699 23 D HA -0.220 4.420 4.640 -0.001 0.000 0.239 23 D C -0.185 176.177 176.300 0.104 0.000 1.136 23 D CA 0.538 54.576 54.000 0.063 0.000 0.668 23 D CB -0.788 40.041 40.800 0.047 0.000 1.060 23 D HN 0.224 nan 8.370 nan 0.000 0.429 24 R N 0.214 120.797 120.500 0.139 0.000 2.661 24 R HA 0.108 4.447 4.340 -0.001 0.000 0.429 24 R C 0.894 177.361 176.300 0.278 0.000 1.044 24 R CA -0.425 55.782 56.100 0.178 0.000 1.065 24 R CB -0.047 30.337 30.300 0.141 0.000 1.377 24 R HN 0.322 nan 8.270 nan 0.000 0.600 25 Y N 0.618 121.027 120.300 0.181 0.000 2.128 25 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 25 Y C 2.095 178.187 175.900 0.319 0.000 1.154 25 Y CA 2.271 60.547 58.100 0.293 0.000 1.149 25 Y CB -0.159 38.443 38.460 0.236 0.000 0.976 25 Y HN 0.198 nan 8.280 nan 0.000 0.505 26 G N -0.513 108.496 108.800 0.348 0.000 2.422 26 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 26 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 26 G C 1.540 176.506 174.900 0.110 0.000 1.146 26 G CA 0.896 46.115 45.100 0.198 0.000 0.769 26 G HN 0.526 nan 8.290 nan 0.000 0.547 27 E N -0.760 119.529 120.200 0.149 0.000 2.072 27 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 27 E C 2.004 178.683 176.600 0.131 0.000 0.985 27 E CA 0.420 56.895 56.400 0.125 0.000 0.801 27 E CB -0.193 29.592 29.700 0.143 0.000 0.750 27 E HN 0.398 nan 8.360 nan 0.000 0.452 28 F N 0.903 120.892 119.950 0.066 0.000 2.234 28 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 28 F C 1.860 177.649 175.800 -0.018 0.000 1.087 28 F CA 0.882 58.930 58.000 0.081 0.000 1.340 28 F CB -0.003 39.126 39.000 0.216 0.000 1.031 28 F HN 0.016 nan 8.300 nan 0.000 0.500 29 L N -0.255 120.900 121.223 -0.114 0.000 2.046 29 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 29 L C 2.045 178.780 176.870 -0.226 0.000 1.077 29 L CA 1.583 56.277 54.840 -0.244 0.000 0.747 29 L CB -0.660 41.266 42.059 -0.222 0.000 0.896 29 L HN 0.065 nan 8.230 nan 0.000 0.432 30 D N -0.709 119.604 120.400 -0.144 0.000 2.144 30 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 30 D C 2.243 178.447 176.300 -0.160 0.000 0.984 30 D CA 1.030 54.960 54.000 -0.116 0.000 0.834 30 D CB -0.094 40.677 40.800 -0.049 0.000 0.955 30 D HN 0.123 nan 8.370 nan 0.000 0.465 31 V N 1.009 120.787 119.914 -0.228 0.000 2.295 31 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 31 V C 2.671 178.588 176.094 -0.296 0.000 1.049 31 V CA 1.120 63.271 62.300 -0.248 0.000 1.024 31 V CB -0.455 31.172 31.823 -0.328 0.000 0.648 31 V HN 0.193 nan 8.190 nan 0.000 0.447 32 L N 0.067 120.990 121.223 -0.499 0.000 2.042 32 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 32 L C 2.749 179.416 176.870 -0.337 0.000 1.076 32 L CA 1.720 56.278 54.840 -0.470 0.000 0.749 32 L CB -0.868 40.878 42.059 -0.522 0.000 0.893 32 L HN 0.373 nan 8.230 nan 0.000 0.432 33 A N -0.277 122.373 122.820 -0.282 0.000 1.883 33 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 33 A C 2.226 179.688 177.584 -0.203 0.000 1.186 33 A CA 1.668 53.556 52.037 -0.249 0.000 0.624 33 A CB -0.381 18.497 19.000 -0.203 0.000 0.822 33 A HN 0.399 nan 8.150 nan 0.000 0.444 34 E N -0.096 120.023 120.200 -0.135 0.000 2.072 34 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 34 E C 2.330 178.943 176.600 0.020 0.000 0.985 34 E CA 1.230 57.596 56.400 -0.056 0.000 0.801 34 E CB -0.660 29.044 29.700 0.007 0.000 0.750 34 E HN 0.585 nan 8.360 nan 0.000 0.452 35 A N 1.790 124.633 122.820 0.037 0.000 1.969 35 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 35 A C 2.413 180.034 177.584 0.062 0.000 1.169 35 A CA 1.957 54.093 52.037 0.165 0.000 0.635 35 A CB -0.587 18.494 19.000 0.136 0.000 0.810 35 A HN 0.329 nan 8.150 nan 0.000 0.445 36 S N 0.317 115.926 115.700 -0.151 0.000 2.419 36 S HA 0.002 4.471 4.470 -0.001 0.000 0.233 36 S C 1.980 176.440 174.600 -0.234 0.000 1.016 36 S CA 1.244 59.313 58.200 -0.218 0.000 0.974 36 S CB -0.665 62.349 63.200 -0.309 0.000 0.786 36 S HN 0.983 nan 8.310 nan 0.000 0.492 37 A N 0.583 123.201 122.820 -0.337 0.000 2.084 37 A HA 0.071 4.391 4.320 -0.001 0.000 0.221 37 A C 1.364 178.565 177.584 -0.639 0.000 1.161 37 A CA 1.168 52.876 52.037 -0.547 0.000 0.653 37 A CB -0.882 17.659 19.000 -0.764 0.000 0.802 37 A HN 0.664 nan 8.150 nan 0.000 0.457 38 F N -0.623 119.290 119.950 -0.063 0.000 2.639 38 F HA 0.285 4.811 4.527 -0.001 0.000 0.302 38 F C 0.909 176.689 175.800 -0.034 0.000 1.097 38 F CA -0.422 57.556 58.000 -0.035 0.000 1.294 38 F CB 0.256 39.247 39.000 -0.015 0.000 1.027 38 F HN -0.096 nan 8.300 nan 0.000 0.550 39 R N 1.309 121.829 120.500 0.033 0.000 2.410 39 R HA 0.350 4.690 4.340 -0.001 0.000 0.288 39 R C -2.441 173.860 176.300 0.003 0.000 1.051 39 R CA -2.111 53.995 56.100 0.010 0.000 1.021 39 R CB 0.059 30.330 30.300 -0.048 0.000 1.032 39 R HN -0.078 nan 8.270 nan 0.000 0.481 40 P HA 0.010 nan 4.420 nan 0.000 0.265 40 P C -0.660 176.662 177.300 0.037 0.000 1.187 40 P CA 0.294 63.416 63.100 0.035 0.000 0.766 40 P CB 0.544 32.273 31.700 0.049 0.000 0.820 41 Q N 1.207 121.028 119.800 0.034 0.000 2.399 41 Q HA 0.607 4.947 4.340 -0.001 0.000 0.276 41 Q C -0.781 175.283 176.000 0.107 0.000 1.098 41 Q CA -0.853 54.961 55.803 0.018 0.000 0.827 41 Q CB 1.781 30.474 28.738 -0.075 0.000 1.386 41 Q HN 0.465 nan 8.270 nan 0.000 0.443 42 F N -1.247 118.713 119.950 0.016 0.000 2.443 42 F HA 0.795 5.322 4.527 -0.001 0.000 0.335 42 F C 0.180 175.989 175.800 0.016 0.000 1.104 42 F CA -0.775 57.237 58.000 0.020 0.000 1.013 42 F CB 1.125 40.143 39.000 0.030 0.000 1.136 42 F HN 0.536 nan 8.300 nan 0.000 0.470 43 A N 2.057 124.914 122.820 0.063 0.000 2.229 43 A HA 0.368 4.687 4.320 -0.001 0.000 0.211 43 A C 0.449 178.060 177.584 0.045 0.000 1.193 43 A CA 0.547 52.569 52.037 -0.026 0.000 0.879 43 A CB -0.541 18.451 19.000 -0.013 0.000 0.911 43 A HN 0.783 nan 8.150 nan 0.000 0.492 44 S N -0.914 114.883 115.700 0.162 0.000 2.536 44 S HA 0.554 5.023 4.470 -0.001 0.000 0.298 44 S C -2.240 172.527 174.600 0.280 0.000 1.083 44 S CA -1.358 56.939 58.200 0.161 0.000 0.995 44 S CB 2.072 65.332 63.200 0.100 0.000 1.058 44 S HN 0.010 nan 8.310 nan 0.000 0.488 45 P HA -0.078 nan 4.420 nan 0.000 0.222 45 P C 0.612 177.969 177.300 0.095 0.000 1.147 45 P CA 1.143 64.373 63.100 0.217 0.000 0.790 45 P CB 0.081 31.879 31.700 0.163 0.000 0.780 46 E N 0.621 120.869 120.200 0.079 0.000 2.152 46 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 46 E C 2.090 178.695 176.600 0.008 0.000 0.983 46 E CA 1.192 57.611 56.400 0.032 0.000 0.818 46 E CB -0.981 28.740 29.700 0.035 0.000 0.758 46 E HN 0.198 nan 8.360 nan 0.000 0.467 47 A N 0.270 123.123 122.820 0.054 0.000 2.252 47 A HA 0.026 4.345 4.320 -0.001 0.000 0.207 47 A C 0.768 178.301 177.584 -0.086 0.000 1.194 47 A CA -0.240 51.826 52.037 0.048 0.000 0.809 47 A CB -0.726 18.357 19.000 0.138 0.000 0.814 47 A HN 0.354 nan 8.150 nan 0.000 0.482 48 C N 1.589 120.686 119.300 -0.338 0.000 2.596 48 C HA 0.233 4.692 4.460 -0.001 0.000 0.414 48 C C 2.332 177.079 174.990 -0.405 0.000 1.396 48 C CA 0.473 58.984 59.018 -0.846 0.000 1.698 48 C CB -0.653 26.635 27.740 -0.753 0.000 2.572 48 C HN 0.721 nan 8.230 nan 0.000 0.604 49 S N 3.125 118.612 115.700 -0.354 0.000 2.453 49 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 49 S C 0.291 174.830 174.600 -0.102 0.000 1.005 49 S CA 0.538 58.655 58.200 -0.140 0.000 0.949 49 S CB -0.154 63.012 63.200 -0.056 0.000 0.774 49 S HN 0.911 nan 8.310 nan 0.000 0.510 50 E N 0.747 120.870 120.200 -0.129 0.000 2.212 50 E HA 0.466 4.816 4.350 -0.001 0.000 0.270 50 E C -0.560 175.997 176.600 -0.070 0.000 0.956 50 E CA -0.942 55.419 56.400 -0.066 0.000 0.825 50 E CB 0.862 30.546 29.700 -0.027 0.000 1.167 50 E HN 0.063 nan 8.360 nan 0.000 0.400 51 R N 1.856 122.333 120.500 -0.037 0.000 2.267 51 R HA 0.190 4.529 4.340 -0.001 0.000 0.319 51 R C 0.062 176.350 176.300 -0.020 0.000 1.067 51 R CA -0.106 55.975 56.100 -0.031 0.000 0.936 51 R CB 0.408 30.697 30.300 -0.019 0.000 1.006 51 R HN 0.549 nan 8.270 nan 0.000 0.452 52 L N 2.602 123.810 121.223 -0.024 0.000 2.737 52 L HA 0.104 4.443 4.340 -0.001 0.000 0.236 52 L C -0.115 176.747 176.870 -0.012 0.000 1.219 52 L CA -0.155 54.678 54.840 -0.011 0.000 1.021 52 L CB -0.095 41.958 42.059 -0.009 0.000 1.291 52 L HN 0.345 nan 8.230 nan 0.000 0.470 53 D N 2.573 122.965 120.400 -0.012 0.000 2.502 53 D HA 0.054 4.694 4.640 -0.001 0.000 0.249 53 D C -1.964 174.330 176.300 -0.010 0.000 1.188 53 D CA -0.533 53.458 54.000 -0.014 0.000 0.890 53 D CB 0.500 41.293 40.800 -0.010 0.000 1.140 53 D HN 0.053 nan 8.370 nan 0.000 0.505 54 P HA 0.032 nan 4.420 nan 0.000 0.269 54 P C -0.296 177.000 177.300 -0.006 0.000 1.215 54 P CA -0.375 62.711 63.100 -0.023 0.000 0.780 54 P CB 0.723 32.387 31.700 -0.061 0.000 0.898 55 V N 3.537 123.461 119.914 0.017 0.000 2.427 55 V HA 0.171 4.291 4.120 -0.001 0.000 0.286 55 V C 0.259 176.381 176.094 0.047 0.000 1.034 55 V CA -0.703 61.618 62.300 0.035 0.000 0.893 55 V CB 1.293 33.151 31.823 0.058 0.000 0.982 55 V HN 0.379 nan 8.190 nan 0.000 0.452 56 L N 5.774 127.020 121.223 0.038 0.000 2.369 56 L HA 0.314 4.654 4.340 -0.001 0.000 0.279 56 L C 0.545 177.469 176.870 0.091 0.000 1.108 56 L CA 0.812 55.685 54.840 0.055 0.000 0.852 56 L CB 0.323 42.399 42.059 0.029 0.000 1.169 56 L HN 0.618 nan 8.230 nan 0.000 0.452 57 L N 4.880 126.200 121.223 0.161 0.000 2.609 57 L HA 0.525 4.864 4.340 -0.001 0.000 0.230 57 L C 0.428 177.367 176.870 0.115 0.000 1.087 57 L CA 0.244 55.174 54.840 0.150 0.000 0.874 57 L CB 0.140 42.331 42.059 0.219 0.000 1.114 57 L HN 0.763 nan 8.230 nan 0.000 0.488 58 A N -0.533 122.378 122.820 0.151 0.000 2.594 58 A HA 0.735 5.054 4.320 -0.001 0.000 0.295 58 A C -0.783 176.868 177.584 0.111 0.000 1.071 58 A CA -0.130 51.982 52.037 0.125 0.000 0.685 58 A CB 1.318 20.421 19.000 0.170 0.000 1.285 58 A HN 0.015 nan 8.150 nan 0.000 0.405 59 G N -0.089 108.760 108.800 0.081 0.000 2.513 59 G HA2 0.634 4.594 3.960 -0.001 0.000 0.317 59 G HA3 0.634 4.594 3.960 -0.001 0.000 0.317 59 G C 0.144 175.079 174.900 0.057 0.000 1.277 59 G CA 0.120 45.253 45.100 0.056 0.000 0.955 59 G HN 1.251 nan 8.290 nan 0.000 0.484 60 G N 0.757 109.583 108.800 0.043 0.000 2.588 60 G HA2 0.588 4.547 3.960 -0.001 0.000 0.281 60 G HA3 0.588 4.547 3.960 -0.001 0.000 0.281 60 G C -2.464 172.451 174.900 0.026 0.000 1.236 60 G CA -1.103 44.020 45.100 0.039 0.000 0.969 60 G HN 0.513 nan 8.290 nan 0.000 0.504 61 P HA 0.102 nan 4.420 nan 0.000 0.268 61 P C 1.254 178.558 177.300 0.007 0.000 1.204 61 P CA 0.114 63.223 63.100 0.014 0.000 0.768 61 P CB 0.770 32.478 31.700 0.012 0.000 0.842 62 T N -0.843 113.714 114.554 0.005 0.000 2.803 62 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 62 T C 0.546 175.244 174.700 -0.002 0.000 1.052 62 T CA 0.779 62.879 62.100 0.001 0.000 1.136 62 T CB -0.903 67.966 68.868 0.001 0.000 0.864 62 T HN 0.331 nan 8.240 nan 0.000 0.467 66 E N -0.361 119.824 120.200 -0.025 0.000 2.334 66 E HA 0.481 4.831 4.350 -0.001 0.000 0.280 66 E C 0.532 177.112 176.600 -0.033 0.000 0.899 66 E CA 0.412 56.796 56.400 -0.027 0.000 0.813 66 E CB 1.196 30.882 29.700 -0.023 0.000 1.318 66 E HN 1.478 nan 8.360 nan 0.000 0.399 67 G N 3.399 112.176 108.800 -0.038 0.000 2.179 67 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.257 67 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.257 67 G C 0.419 175.287 174.900 -0.054 0.000 1.010 67 G CA 0.810 45.882 45.100 -0.045 0.000 0.736 67 G HN 0.348 nan 8.290 nan 0.000 0.513 68 R N 0.279 120.747 120.500 -0.053 0.000 2.407 68 R HA 0.679 5.019 4.340 -0.001 0.000 0.303 68 R C 0.767 177.024 176.300 -0.072 0.000 0.981 68 R CA 0.054 56.118 56.100 -0.059 0.000 0.905 68 R CB 0.752 31.025 30.300 -0.046 0.000 1.099 68 R HN 0.556 nan 8.270 nan 0.000 0.459 69 A N 3.632 126.399 122.820 -0.088 0.000 2.477 69 A HA 0.268 4.587 4.320 -0.001 0.000 0.246 69 A C 0.034 177.553 177.584 -0.110 0.000 1.078 69 A CA -0.499 51.476 52.037 -0.104 0.000 0.770 69 A CB 0.265 19.191 19.000 -0.123 0.000 1.011 69 A HN 0.602 nan 8.150 nan 0.000 0.494 70 V N 1.685 121.524 119.914 -0.125 0.000 2.567 70 V HA 0.641 4.760 4.120 -0.001 0.000 0.289 70 V C -0.007 175.949 176.094 -0.230 0.000 1.049 70 V CA -0.857 61.349 62.300 -0.157 0.000 0.969 70 V CB 0.858 32.595 31.823 -0.143 0.000 0.995 70 V HN 0.671 nan 8.190 nan 0.000 0.471 71 L N 4.259 125.290 121.223 -0.319 0.000 2.305 71 L HA 0.515 4.854 4.340 -0.001 0.000 0.281 71 L C -0.331 176.121 176.870 -0.697 0.000 1.085 71 L CA -0.276 54.269 54.840 -0.491 0.000 0.813 71 L CB 1.654 43.357 42.059 -0.593 0.000 1.157 71 L HN 0.581 nan 8.230 nan 0.000 0.436 72 V N 2.726 122.262 119.914 -0.631 0.000 2.350 72 V HA 0.392 4.511 4.120 -0.001 0.000 0.285 72 V C 0.602 176.255 176.094 -0.734 0.000 1.014 72 V CA -0.682 61.234 62.300 -0.641 0.000 0.831 72 V CB 1.347 32.954 31.823 -0.360 0.000 1.000 72 V HN 0.851 nan 8.190 nan 0.000 0.433 73 G N 3.317 111.461 108.800 -1.093 0.000 2.360 73 G HA2 0.310 4.269 3.960 -0.001 0.000 0.279 73 G HA3 0.310 4.269 3.960 -0.001 0.000 0.279 73 G C -0.046 174.624 174.900 -0.385 0.000 1.189 73 G CA -0.160 44.289 45.100 -1.085 0.000 0.941 73 G HN 0.771 nan 8.290 nan 0.000 0.445 74 C N 2.889 122.135 119.300 -0.090 0.000 2.281 74 C HA 0.324 4.783 4.460 -0.001 0.000 0.336 74 C C 1.212 176.377 174.990 0.291 0.000 1.217 74 C CA -0.576 58.490 59.018 0.080 0.000 1.730 74 C CB -0.731 27.025 27.740 0.026 0.000 2.338 74 C HN 0.743 nan 8.230 nan 0.000 0.521 75 T N 3.487 118.184 114.554 0.237 0.000 2.908 75 T HA 0.292 4.641 4.350 -0.001 0.000 0.301 75 T C 0.960 175.629 174.700 -0.052 0.000 1.019 75 T CA 0.490 62.656 62.100 0.109 0.000 1.152 75 T CB 0.537 69.395 68.868 -0.017 0.000 0.966 75 T HN 0.922 nan 8.240 nan 0.000 0.540 76 G N 1.696 110.445 108.800 -0.085 0.000 2.588 76 G HA2 0.325 4.285 3.960 -0.001 0.000 0.278 76 G HA3 0.325 4.285 3.960 -0.001 0.000 0.278 76 G C 1.214 175.977 174.900 -0.228 0.000 1.307 76 G CA -0.092 44.954 45.100 -0.090 0.000 1.016 76 G HN 0.755 nan 8.290 nan 0.000 0.503 77 T N -2.704 111.787 114.554 -0.106 0.000 3.081 77 T HA 0.391 4.740 4.350 -0.001 0.000 0.255 77 T C 1.279 176.028 174.700 0.083 0.000 1.113 77 T CA 0.632 62.708 62.100 -0.040 0.000 1.082 77 T CB -0.077 68.859 68.868 0.114 0.000 0.939 77 T HN 0.873 nan 8.240 nan 0.000 0.506 78 A N 1.167 124.018 122.820 0.052 0.000 2.548 78 A HA 0.634 4.953 4.320 -0.001 0.000 0.247 78 A C 1.777 179.444 177.584 0.139 0.000 1.067 78 A CA 0.195 52.304 52.037 0.121 0.000 0.757 78 A CB -0.283 18.790 19.000 0.122 0.000 0.996 78 A HN 0.625 nan 8.150 nan 0.000 0.504 79 A N 2.757 125.675 122.820 0.164 0.000 2.172 79 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 79 A C 1.533 179.177 177.584 0.100 0.000 1.154 79 A CA 1.456 53.595 52.037 0.170 0.000 0.701 79 A CB -0.519 18.501 19.000 0.034 0.000 0.789 79 A HN 1.020 nan 8.150 nan 0.000 0.465 80 N N -0.042 118.689 118.700 0.052 0.000 2.322 80 N HA 0.167 4.907 4.740 -0.001 0.000 0.194 80 N C 0.764 176.277 175.510 0.006 0.000 1.126 80 N CA 0.672 53.730 53.050 0.012 0.000 0.845 80 N CB -0.533 37.939 38.487 -0.025 0.000 0.976 80 N HN 0.211 nan 8.380 nan 0.000 0.475 81 G N -1.355 107.451 108.800 0.009 0.000 2.509 81 G HA2 0.619 4.578 3.960 -0.001 0.000 0.269 81 G HA3 0.619 4.578 3.960 -0.001 0.000 0.269 81 G C 0.182 175.070 174.900 -0.020 0.000 1.416 81 G CA -0.076 45.002 45.100 -0.037 0.000 1.052 81 G HN 0.609 nan 8.290 nan 0.000 0.542 82 G N -1.737 107.033 108.800 -0.050 0.000 2.291 82 G HA2 0.197 4.156 3.960 -0.001 0.000 0.249 82 G HA3 0.197 4.156 3.960 -0.001 0.000 0.249 82 G C -2.149 172.761 174.900 0.017 0.000 1.340 82 G CA 0.302 45.401 45.100 -0.002 0.000 1.017 82 G HN 0.518 nan 8.290 nan 0.000 0.470 83 P HA -0.070 nan 4.420 nan 0.000 0.222 83 P C 1.093 178.418 177.300 0.042 0.000 1.147 83 P CA 1.264 64.400 63.100 0.061 0.000 0.790 83 P CB -0.166 31.563 31.700 0.048 0.000 0.780 84 H N 0.172 119.236 119.070 -0.010 0.000 2.491 84 H HA -0.083 4.472 4.556 -0.001 0.000 0.290 84 H C 2.096 177.380 175.328 -0.072 0.000 1.050 84 H CA 1.161 57.194 56.048 -0.025 0.000 1.309 84 H CB 0.016 29.759 29.762 -0.031 0.000 1.392 84 H HN 0.312 nan 8.280 nan 0.000 0.554 85 E N 0.542 120.711 120.200 -0.051 0.000 2.086 85 E HA -0.210 4.140 4.350 -0.001 0.000 0.200 85 E C 0.772 177.150 176.600 -0.370 0.000 1.012 85 E CA 1.438 57.652 56.400 -0.310 0.000 0.812 85 E CB -0.097 29.230 29.700 -0.622 0.000 0.743 85 E HN 0.383 nan 8.360 nan 0.000 0.453 86 F N -0.154 119.834 119.950 0.063 0.000 2.664 86 F HA 0.212 4.739 4.527 -0.001 0.000 0.303 86 F C 1.529 177.269 175.800 -0.099 0.000 1.092 86 F CA -0.509 57.496 58.000 0.009 0.000 1.305 86 F CB 0.350 39.441 39.000 0.152 0.000 1.054 86 F HN -0.001 nan 8.300 nan 0.000 0.565 87 L N -0.062 121.195 121.223 0.057 0.000 2.012 87 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 87 L C 2.574 179.420 176.870 -0.041 0.000 1.073 87 L CA 1.612 56.446 54.840 -0.009 0.000 0.748 87 L CB -0.481 41.550 42.059 -0.046 0.000 0.891 87 L HN 0.144 nan 8.230 nan 0.000 0.431 88 R N -0.387 120.093 120.500 -0.033 0.000 2.073 88 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 88 R C 2.228 178.467 176.300 -0.102 0.000 1.134 88 R CA 1.372 57.435 56.100 -0.060 0.000 0.952 88 R CB -0.629 29.640 30.300 -0.052 0.000 0.850 88 R HN 0.188 nan 8.270 nan 0.000 0.433 89 L N 1.286 122.457 121.223 -0.088 0.000 2.017 89 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 89 L C 2.376 179.074 176.870 -0.287 0.000 1.073 89 L CA 2.202 56.954 54.840 -0.146 0.000 0.745 89 L CB -0.568 41.498 42.059 0.012 0.000 0.894 89 L HN 0.196 nan 8.230 nan 0.000 0.432 90 S N -1.730 113.784 115.700 -0.311 0.000 2.383 90 S HA -0.248 4.222 4.470 -0.001 0.000 0.229 90 S C 2.062 176.571 174.600 -0.151 0.000 1.030 90 S CA 1.576 59.571 58.200 -0.341 0.000 1.002 90 S CB -1.773 61.189 63.200 -0.398 0.000 0.829 90 S HN 0.709 nan 8.310 nan 0.000 0.467 91 T N 0.004 114.473 114.554 -0.142 0.000 2.778 91 T HA -0.090 4.259 4.350 -0.001 0.000 0.269 91 T C 1.850 176.466 174.700 -0.141 0.000 1.050 91 T CA 1.755 63.793 62.100 -0.104 0.000 1.137 91 T CB -1.070 67.745 68.868 -0.087 0.000 0.860 91 T HN 0.398 nan 8.240 nan 0.000 0.468 92 S N 0.488 116.025 115.700 -0.272 0.000 2.515 92 S HA 0.236 4.706 4.470 -0.001 0.000 0.231 92 S C 1.063 175.421 174.600 -0.405 0.000 0.987 92 S CA 0.363 58.348 58.200 -0.359 0.000 0.936 92 S CB -0.484 62.430 63.200 -0.477 0.000 0.766 92 S HN 0.659 nan 8.310 nan 0.000 0.528 93 F N 0.848 120.761 119.950 -0.062 0.000 2.754 93 F HA 0.249 4.776 4.527 -0.001 0.000 0.297 93 F C 1.147 176.946 175.800 -0.001 0.000 1.122 93 F CA -0.530 57.461 58.000 -0.015 0.000 1.400 93 F CB 0.088 39.095 39.000 0.012 0.000 1.117 93 F HN 0.057 nan 8.300 nan 0.000 0.587 94 Q N 1.746 121.610 119.800 0.107 0.000 2.263 94 Q HA -0.061 4.278 4.340 -0.001 0.000 0.289 94 Q C 0.581 176.616 176.000 0.058 0.000 1.061 94 Q CA 0.600 56.446 55.803 0.071 0.000 0.927 94 Q CB 0.077 28.831 28.738 0.027 0.000 1.154 94 Q HN 0.217 nan 8.270 nan 0.000 0.378 95 E N 2.404 122.639 120.200 0.058 0.000 3.496 95 E HA -0.246 4.104 4.350 -0.001 0.000 0.300 95 E C -0.152 176.482 176.600 0.058 0.000 0.877 95 E CA 1.398 57.825 56.400 0.045 0.000 1.050 95 E CB -0.998 28.718 29.700 0.027 0.000 1.532 95 E HN 0.836 nan 8.360 nan 0.000 0.447 96 E N -0.646 119.611 120.200 0.096 0.000 2.629 96 E HA 0.197 4.546 4.350 -0.001 0.000 0.197 96 E C 0.654 177.320 176.600 0.110 0.000 0.955 96 E CA 0.267 56.736 56.400 0.115 0.000 1.191 96 E CB 0.695 30.498 29.700 0.171 0.000 1.175 96 E HN 0.015 nan 8.360 nan 0.000 0.501 97 R N 1.339 121.923 120.500 0.141 0.000 2.740 97 R HA 0.317 4.657 4.340 -0.001 0.000 0.273 97 R C -1.140 175.196 176.300 0.060 0.000 0.998 97 R CA -0.710 55.425 56.100 0.059 0.000 0.900 97 R CB 1.286 31.576 30.300 -0.015 0.000 1.223 97 R HN -0.013 nan 8.270 nan 0.000 0.466 98 D N 1.316 121.721 120.400 0.008 0.000 2.424 98 D HA 0.121 4.761 4.640 -0.001 0.000 0.244 98 D C -0.711 175.584 176.300 -0.009 0.000 1.134 98 D CA 0.707 54.713 54.000 0.010 0.000 0.881 98 D CB 0.346 41.128 40.800 -0.030 0.000 1.191 98 D HN 0.220 nan 8.370 nan 0.000 0.445 99 F N 2.514 122.396 119.950 -0.115 0.000 2.553 99 F HA 0.375 4.901 4.527 -0.001 0.000 0.335 99 F C -1.258 174.470 175.800 -0.121 0.000 1.148 99 F CA -0.799 57.097 58.000 -0.172 0.000 0.963 99 F CB 0.702 39.625 39.000 -0.127 0.000 1.217 99 F HN 0.114 nan 8.300 nan 0.000 0.441 100 L N 5.793 126.771 121.223 -0.409 0.000 2.317 100 L HA 0.762 5.101 4.340 -0.001 0.000 0.281 100 L C -0.241 176.402 176.870 -0.379 0.000 1.024 100 L CA -0.941 53.748 54.840 -0.252 0.000 0.810 100 L CB 1.792 43.719 42.059 -0.220 0.000 1.240 100 L HN 0.708 nan 8.230 nan 0.000 0.427 101 A N 3.459 126.230 122.820 -0.083 0.000 2.271 101 A HA 0.590 4.909 4.320 -0.001 0.000 0.317 101 A C -0.729 176.862 177.584 0.010 0.000 1.245 101 A CA -0.467 51.575 52.037 0.008 0.000 0.857 101 A CB 1.452 20.641 19.000 0.315 0.000 1.175 101 A HN 0.450 nan 8.150 nan 0.000 0.512 102 V N 5.393 125.297 119.914 -0.017 0.000 2.394 102 V HA 0.522 4.641 4.120 -0.001 0.000 0.282 102 V C -2.379 173.736 176.094 0.036 0.000 1.031 102 V CA -2.174 60.121 62.300 -0.008 0.000 0.881 102 V CB 1.613 33.404 31.823 -0.052 0.000 0.982 102 V HN 0.795 nan 8.190 nan 0.000 0.451 103 P HA 0.202 nan 4.420 nan 0.000 0.272 103 P C -1.030 176.283 177.300 0.023 0.000 1.230 103 P CA -0.335 62.784 63.100 0.031 0.000 0.788 103 P CB 0.559 32.285 31.700 0.042 0.000 0.949 104 L N 4.544 125.757 121.223 -0.016 0.000 2.264 104 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 104 L C -2.457 174.543 176.870 0.217 0.000 1.044 104 L CA -2.614 52.226 54.840 -0.000 0.000 0.807 104 L CB 0.645 42.534 42.059 -0.283 0.000 1.192 104 L HN 0.218 nan 8.230 nan 0.000 0.425 105 P HA 0.299 nan 4.420 nan 0.000 0.265 105 P C 0.499 178.133 177.300 0.556 0.000 1.193 105 P CA 0.677 64.013 63.100 0.394 0.000 0.765 105 P CB 0.797 32.791 31.700 0.490 0.000 0.823 106 G N 1.685 110.721 108.800 0.393 0.000 2.201 106 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.212 106 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.212 106 G C 0.451 175.410 174.900 0.098 0.000 0.994 106 G CA -0.347 44.916 45.100 0.272 0.000 0.644 106 G HN 0.465 nan 8.290 nan 0.000 0.508 107 Y N 1.624 122.000 120.300 0.128 0.000 2.457 107 Y HA 0.470 5.019 4.550 -0.001 0.000 0.263 107 Y C 2.032 177.965 175.900 0.056 0.000 1.164 107 Y CA 0.067 58.212 58.100 0.076 0.000 1.274 107 Y CB 0.486 38.977 38.460 0.052 0.000 1.097 107 Y HN 0.413 nan 8.280 nan 0.000 0.523 108 G N 0.140 109.042 108.800 0.170 0.000 2.476 108 G HA2 0.448 4.407 3.960 -0.001 0.000 0.286 108 G HA3 0.448 4.407 3.960 -0.001 0.000 0.286 108 G C -0.008 174.937 174.900 0.073 0.000 1.177 108 G CA -0.283 44.883 45.100 0.110 0.000 0.870 108 G HN 0.117 nan 8.290 nan 0.000 0.528 109 T N -1.700 112.891 114.554 0.061 0.000 2.922 109 T HA 0.833 5.183 4.350 -0.001 0.000 0.281 109 T C 0.359 175.081 174.700 0.037 0.000 1.005 109 T CA -0.185 61.943 62.100 0.046 0.000 0.982 109 T CB 1.979 70.874 68.868 0.045 0.000 1.158 109 T HN 1.042 nan 8.240 nan 0.000 0.566 115 T N -0.691 113.881 114.554 0.030 0.000 2.882 115 T HA 0.716 5.065 4.350 -0.001 0.000 0.287 115 T C 0.929 175.650 174.700 0.036 0.000 1.014 115 T CA 0.171 62.289 62.100 0.030 0.000 1.049 115 T CB 2.132 71.012 68.868 0.021 0.000 1.001 115 T HN 1.285 nan 8.240 nan 0.000 0.525 116 A N 2.377 125.223 122.820 0.043 0.000 2.445 116 A HA 0.502 4.821 4.320 -0.001 0.000 0.242 116 A C 0.581 178.217 177.584 0.086 0.000 1.075 116 A CA -0.733 51.341 52.037 0.061 0.000 0.777 116 A CB -0.350 18.698 19.000 0.080 0.000 1.013 116 A HN 0.882 nan 8.150 nan 0.000 0.493 117 L N 1.550 122.851 121.223 0.130 0.000 2.461 117 L HA 0.176 4.516 4.340 -0.001 0.000 0.272 117 L C 0.066 177.125 176.870 0.315 0.000 1.197 117 L CA -0.041 54.926 54.840 0.212 0.000 0.836 117 L CB 0.119 42.357 42.059 0.298 0.000 1.105 117 L HN 0.547 nan 8.230 nan 0.000 0.477 118 L N 3.777 125.106 121.223 0.175 0.000 2.357 118 L HA 0.403 4.742 4.340 -0.001 0.000 0.273 118 L C -2.016 174.771 176.870 -0.137 0.000 1.080 118 L CA -2.028 52.858 54.840 0.076 0.000 0.803 118 L CB 1.292 43.301 42.059 -0.083 0.000 1.174 118 L HN 0.355 nan 8.230 nan 0.000 0.443 119 P HA -0.011 nan 4.420 nan 0.000 0.268 119 P C 0.043 177.108 177.300 -0.392 0.000 1.204 119 P CA -0.057 62.534 63.100 -0.848 0.000 0.768 119 P CB 1.113 32.596 31.700 -0.362 0.000 0.842 120 A N 3.691 126.241 122.820 -0.450 0.000 1.933 120 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 120 A C 0.640 178.147 177.584 -0.130 0.000 1.175 120 A CA 1.829 53.738 52.037 -0.214 0.000 0.628 120 A CB -0.846 18.036 19.000 -0.197 0.000 0.814 120 A HN 0.733 nan 8.150 nan 0.000 0.444 121 D N -4.445 115.785 120.400 -0.283 0.000 2.596 121 D HA 0.370 5.009 4.640 -0.001 0.000 0.262 121 D C 0.249 176.026 176.300 -0.872 0.000 1.210 121 D CA -0.676 52.989 54.000 -0.559 0.000 0.873 121 D CB 0.303 40.891 40.800 -0.353 0.000 1.408 121 D HN -0.102 nan 8.370 nan 0.000 0.441 122 L N 0.455 120.889 121.223 -1.315 0.000 2.056 122 L HA -0.003 4.336 4.340 -0.001 0.000 0.207 122 L C 1.148 177.861 176.870 -0.261 0.000 1.078 122 L CA 2.002 56.350 54.840 -0.820 0.000 0.749 122 L CB -0.922 40.761 42.059 -0.626 0.000 0.901 122 L HN 0.471 nan 8.230 nan 0.000 0.433 123 D N -0.885 119.390 120.400 -0.209 0.000 2.158 123 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 123 D C 2.025 178.320 176.300 -0.009 0.000 0.995 123 D CA 1.840 55.806 54.000 -0.056 0.000 0.846 123 D CB -0.247 40.529 40.800 -0.041 0.000 0.941 123 D HN 0.396 nan 8.370 nan 0.000 0.456 124 T N 0.609 115.123 114.554 -0.067 0.000 2.720 124 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 124 T C 2.031 176.828 174.700 0.161 0.000 1.037 124 T CA 1.599 63.704 62.100 0.008 0.000 1.144 124 T CB -0.285 68.497 68.868 -0.143 0.000 0.864 124 T HN 0.219 nan 8.240 nan 0.000 0.444 125 A N 1.243 124.144 122.820 0.134 0.000 1.898 125 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 125 A C 2.325 180.053 177.584 0.241 0.000 1.181 125 A CA 1.094 53.327 52.037 0.327 0.000 0.620 125 A CB -0.818 18.432 19.000 0.416 0.000 0.819 125 A HN 0.472 nan 8.150 nan 0.000 0.442 126 L N -0.482 120.839 121.223 0.162 0.000 2.046 126 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 126 L C 2.103 179.031 176.870 0.096 0.000 1.077 126 L CA 1.394 56.305 54.840 0.119 0.000 0.747 126 L CB -0.745 41.377 42.059 0.104 0.000 0.896 126 L HN 0.294 nan 8.230 nan 0.000 0.432 127 D N 0.419 120.906 120.400 0.144 0.000 2.097 127 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 127 D C 2.270 178.635 176.300 0.109 0.000 0.989 127 D CA 1.592 55.703 54.000 0.186 0.000 0.827 127 D CB -0.114 40.812 40.800 0.210 0.000 0.966 127 D HN 0.296 nan 8.370 nan 0.000 0.456 128 A N 0.861 123.764 122.820 0.138 0.000 1.917 128 A HA -0.272 4.047 4.320 -0.001 0.000 0.219 128 A C 2.138 179.742 177.584 0.034 0.000 1.182 128 A CA 1.768 53.861 52.037 0.093 0.000 0.633 128 A CB -0.684 18.394 19.000 0.130 0.000 0.819 128 A HN 0.268 nan 8.150 nan 0.000 0.448 129 Q N -0.900 118.924 119.800 0.040 0.000 2.079 129 Q HA -0.040 4.300 4.340 -0.001 0.000 0.200 129 Q C 2.491 178.443 176.000 -0.080 0.000 0.974 129 Q CA 1.173 56.972 55.803 -0.007 0.000 0.840 129 Q CB -0.380 28.366 28.738 0.014 0.000 0.898 129 Q HN 0.683 nan 8.270 nan 0.000 0.430 130 A N 1.411 124.145 122.820 -0.143 0.000 1.883 130 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 130 A C 2.042 179.458 177.584 -0.279 0.000 1.186 130 A CA 1.637 53.481 52.037 -0.320 0.000 0.624 130 A CB -0.458 18.109 19.000 -0.720 0.000 0.822 130 A HN 0.192 nan 8.150 nan 0.000 0.444 131 R N -0.581 119.809 120.500 -0.184 0.000 2.080 131 R HA -0.088 4.251 4.340 -0.001 0.000 0.236 131 R C 2.521 178.780 176.300 -0.068 0.000 1.137 131 R CA 1.447 57.498 56.100 -0.083 0.000 0.943 131 R CB -0.564 29.733 30.300 -0.004 0.000 0.846 131 R HN 0.519 nan 8.270 nan 0.000 0.431 132 A N 0.847 123.631 122.820 -0.060 0.000 1.917 132 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 132 A C 2.170 179.713 177.584 -0.068 0.000 1.182 132 A CA 1.571 53.576 52.037 -0.052 0.000 0.633 132 A CB -0.603 18.372 19.000 -0.042 0.000 0.819 132 A HN 0.250 nan 8.150 nan 0.000 0.448 133 I N -0.569 119.946 120.570 -0.092 0.000 2.252 133 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 133 I C 2.342 178.399 176.117 -0.100 0.000 1.102 133 I CA 0.947 62.183 61.300 -0.106 0.000 1.385 133 I CB -0.255 37.668 38.000 -0.128 0.000 1.064 133 I HN 0.287 nan 8.210 nan 0.000 0.414 134 L N 0.116 121.278 121.223 -0.102 0.000 2.083 134 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 134 L C 2.751 179.585 176.870 -0.059 0.000 1.083 134 L CA 1.250 56.041 54.840 -0.081 0.000 0.752 134 L CB -0.576 41.437 42.059 -0.077 0.000 0.899 134 L HN 0.215 nan 8.230 nan 0.000 0.433 135 R N 0.247 120.715 120.500 -0.052 0.000 2.081 135 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 135 R C 2.321 178.596 176.300 -0.043 0.000 1.131 135 R CA 1.486 57.562 56.100 -0.040 0.000 0.960 135 R CB -0.188 30.092 30.300 -0.033 0.000 0.856 135 R HN 0.340 nan 8.270 nan 0.000 0.436 136 A N 0.262 123.051 122.820 -0.052 0.000 1.929 136 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 136 A C 2.178 179.727 177.584 -0.059 0.000 1.176 136 A CA 1.399 53.404 52.037 -0.053 0.000 0.628 136 A CB -0.442 18.522 19.000 -0.060 0.000 0.816 136 A HN 0.496 nan 8.150 nan 0.000 0.444 137 A N -1.516 121.262 122.820 -0.070 0.000 2.123 137 A HA 0.416 4.735 4.320 -0.001 0.000 0.214 137 A C 1.998 179.546 177.584 -0.060 0.000 1.152 137 A CA 1.440 53.432 52.037 -0.075 0.000 0.728 137 A CB -1.081 17.864 19.000 -0.092 0.000 0.814 137 A HN 1.853 nan 8.150 nan 0.000 0.464 138 G N 0.009 108.778 108.800 -0.051 0.000 2.596 138 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.304 138 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.304 138 G C 0.533 175.407 174.900 -0.043 0.000 1.189 138 G CA 0.630 45.705 45.100 -0.042 0.000 0.986 138 G HN 0.327 nan 8.290 nan 0.000 0.548 139 D N 1.996 122.371 120.400 -0.041 0.000 2.354 139 D HA 0.424 5.064 4.640 -0.001 0.000 0.209 139 D C 1.555 177.826 176.300 -0.048 0.000 1.015 139 D CA 0.895 54.871 54.000 -0.040 0.000 0.867 139 D CB -0.122 40.658 40.800 -0.034 0.000 0.933 139 D HN 0.814 nan 8.370 nan 0.000 0.520 140 A N 2.109 124.897 122.820 -0.054 0.000 2.511 140 A HA 0.318 4.638 4.320 -0.001 0.000 0.242 140 A C -2.156 175.385 177.584 -0.072 0.000 1.069 140 A CA -0.776 51.223 52.037 -0.063 0.000 0.763 140 A CB -0.100 18.859 19.000 -0.068 0.000 1.001 140 A HN -0.085 nan 8.150 nan 0.000 0.498 141 P HA 0.275 nan 4.420 nan 0.000 0.268 141 P C -0.790 176.451 177.300 -0.099 0.000 1.205 141 P CA -0.076 62.974 63.100 -0.083 0.000 0.771 141 P CB 0.700 32.347 31.700 -0.087 0.000 0.858 142 V N 4.160 124.013 119.914 -0.101 0.000 2.459 142 V HA 0.268 4.387 4.120 -0.001 0.000 0.295 142 V C -0.035 175.993 176.094 -0.111 0.000 1.029 142 V CA -0.585 61.643 62.300 -0.120 0.000 0.874 142 V CB 2.139 33.888 31.823 -0.123 0.000 0.985 142 V HN 0.203 nan 8.190 nan 0.000 0.438 143 V N 6.691 126.528 119.914 -0.128 0.000 2.357 143 V HA 0.430 4.549 4.120 -0.001 0.000 0.284 143 V C -0.021 175.989 176.094 -0.140 0.000 1.018 143 V CA -0.470 61.777 62.300 -0.089 0.000 0.841 143 V CB 1.503 33.301 31.823 -0.041 0.000 0.991 143 V HN 0.617 nan 8.190 nan 0.000 0.437 144 L N 5.867 127.025 121.223 -0.108 0.000 2.371 144 L HA 0.599 4.938 4.340 -0.001 0.000 0.272 144 L C -0.361 176.433 176.870 -0.126 0.000 1.124 144 L CA -0.235 54.519 54.840 -0.142 0.000 0.816 144 L CB 1.190 43.187 42.059 -0.103 0.000 1.129 144 L HN 0.494 nan 8.230 nan 0.000 0.448 145 L N 1.926 123.052 121.223 -0.163 0.000 2.436 145 L HA 0.875 5.214 4.340 -0.001 0.000 0.268 145 L C -0.587 176.275 176.870 -0.013 0.000 0.974 145 L CA -0.045 54.741 54.840 -0.091 0.000 0.826 145 L CB 1.979 43.986 42.059 -0.088 0.000 1.291 145 L HN 0.663 nan 8.230 nan 0.000 0.406 146 G N 1.682 110.528 108.800 0.077 0.000 2.704 146 G HA2 0.339 4.299 3.960 -0.001 0.000 0.293 146 G HA3 0.339 4.299 3.960 -0.001 0.000 0.293 146 G C -2.339 172.699 174.900 0.230 0.000 1.421 146 G CA -0.442 44.775 45.100 0.196 0.000 0.870 146 G HN 0.745 nan 8.290 nan 0.000 0.492 147 H N 0.771 119.935 119.070 0.156 0.000 2.529 147 H HA 0.579 5.134 4.556 -0.001 0.000 0.348 147 H C 0.675 176.059 175.328 0.093 0.000 1.079 147 H CA 0.438 56.542 56.048 0.093 0.000 1.198 147 H CB 1.893 31.701 29.762 0.077 0.000 1.521 147 H HN 0.893 nan 8.280 nan 0.000 0.514 148 S N 2.820 118.333 115.700 -0.313 0.000 4.114 148 S HA -0.325 4.144 4.470 -0.001 0.000 0.618 148 S C 1.895 176.521 174.600 0.044 0.000 1.937 148 S CA 1.878 60.004 58.200 -0.123 0.000 4.228 148 S CB -1.675 61.374 63.200 -0.251 0.000 0.216 148 S HN 1.067 nan 8.310 nan 0.000 0.528 149 G N 0.915 109.761 108.800 0.077 0.000 2.469 149 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.220 149 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.220 149 G C 1.626 176.577 174.900 0.086 0.000 1.136 149 G CA 1.364 46.529 45.100 0.109 0.000 0.759 149 G HN 1.449 nan 8.290 nan 0.000 0.562 150 G N 0.886 109.724 108.800 0.063 0.000 2.432 150 G HA2 0.083 4.042 3.960 -0.001 0.000 0.219 150 G HA3 0.083 4.042 3.960 -0.001 0.000 0.219 150 G C 2.009 176.957 174.900 0.081 0.000 1.135 150 G CA 1.423 46.572 45.100 0.082 0.000 0.767 150 G HN 0.650 nan 8.290 nan 0.000 0.550 151 A N 0.921 123.778 122.820 0.061 0.000 1.877 151 A HA 0.046 4.365 4.320 -0.001 0.000 0.216 151 A C 2.431 180.009 177.584 -0.010 0.000 1.186 151 A CA 1.358 53.392 52.037 -0.006 0.000 0.620 151 A CB -0.479 18.498 19.000 -0.038 0.000 0.822 151 A HN 0.346 nan 8.150 nan 0.000 0.443 152 L N -0.732 120.540 121.223 0.082 0.000 2.042 152 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 152 L C 2.591 179.571 176.870 0.184 0.000 1.076 152 L CA 1.249 56.195 54.840 0.176 0.000 0.749 152 L CB -0.736 41.458 42.059 0.225 0.000 0.893 152 L HN 0.357 nan 8.230 nan 0.000 0.432 153 L N -0.279 121.030 121.223 0.143 0.000 2.083 153 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 153 L C 2.912 179.840 176.870 0.098 0.000 1.083 153 L CA 1.026 55.946 54.840 0.133 0.000 0.752 153 L CB -0.675 41.437 42.059 0.089 0.000 0.899 153 L HN 0.250 nan 8.230 nan 0.000 0.433 154 A N -0.837 122.018 122.820 0.059 0.000 1.877 154 A HA -0.287 4.032 4.320 -0.001 0.000 0.216 154 A C 2.312 179.910 177.584 0.023 0.000 1.186 154 A CA 1.787 53.832 52.037 0.013 0.000 0.620 154 A CB -0.910 18.074 19.000 -0.026 0.000 0.822 154 A HN 0.506 nan 8.150 nan 0.000 0.443 155 H N -0.284 118.766 119.070 -0.033 0.000 2.353 155 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 155 H C 1.792 177.206 175.328 0.144 0.000 1.090 155 H CA 1.785 57.852 56.048 0.031 0.000 1.327 155 H CB 0.034 29.815 29.762 0.032 0.000 1.383 155 H HN 0.397 nan 8.280 nan 0.000 0.508 156 E N 0.871 121.182 120.200 0.186 0.000 2.077 156 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 156 E C 2.494 179.160 176.600 0.110 0.000 0.989 156 E CA 0.466 56.968 56.400 0.171 0.000 0.800 156 E CB -0.621 29.202 29.700 0.205 0.000 0.746 156 E HN 0.355 nan 8.360 nan 0.000 0.452 157 L N 0.971 122.235 121.223 0.069 0.000 2.017 157 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 157 L C 2.174 179.037 176.870 -0.011 0.000 1.073 157 L CA 2.109 56.967 54.840 0.030 0.000 0.745 157 L CB -0.982 41.080 42.059 0.005 0.000 0.894 157 L HN 0.062 nan 8.230 nan 0.000 0.432 158 A N -1.020 121.772 122.820 -0.047 0.000 1.908 158 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 158 A C 2.305 179.855 177.584 -0.058 0.000 1.181 158 A CA 2.028 54.022 52.037 -0.073 0.000 0.627 158 A CB -1.229 17.713 19.000 -0.098 0.000 0.818 158 A HN 0.547 nan 8.150 nan 0.000 0.445 159 F N 0.352 120.184 119.950 -0.197 0.000 2.146 159 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 159 F C 2.286 178.069 175.800 -0.029 0.000 1.096 159 F CA 1.979 59.907 58.000 -0.120 0.000 1.275 159 F CB -0.146 38.779 39.000 -0.125 0.000 1.008 159 F HN 0.178 nan 8.300 nan 0.000 0.480 160 R N 0.780 121.295 120.500 0.025 0.000 2.081 160 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 160 R C 2.166 178.483 176.300 0.029 0.000 1.131 160 R CA 1.808 57.916 56.100 0.014 0.000 0.960 160 R CB -1.052 29.317 30.300 0.115 0.000 0.856 160 R HN 0.455 nan 8.270 nan 0.000 0.436 161 L N 0.138 121.358 121.223 -0.004 0.000 2.017 161 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 161 L C 2.561 179.412 176.870 -0.032 0.000 1.073 161 L CA 1.985 56.826 54.840 0.001 0.000 0.745 161 L CB -0.521 41.487 42.059 -0.084 0.000 0.894 161 L HN 0.397 nan 8.230 nan 0.000 0.432 162 E N -0.187 119.926 120.200 -0.145 0.000 2.051 162 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 162 E C 2.445 178.895 176.600 -0.249 0.000 0.991 162 E CA 1.085 57.369 56.400 -0.192 0.000 0.799 162 E CB 0.105 29.668 29.700 -0.228 0.000 0.748 162 E HN 0.236 nan 8.360 nan 0.000 0.449 163 R N -0.576 119.674 120.500 -0.416 0.000 2.080 163 R HA 0.072 4.411 4.340 -0.001 0.000 0.222 163 R C 1.847 178.012 176.300 -0.226 0.000 1.107 163 R CA 1.113 56.974 56.100 -0.398 0.000 0.980 163 R CB 0.031 29.920 30.300 -0.685 0.000 0.879 163 R HN 0.193 nan 8.270 nan 0.000 0.439 164 A N -0.757 121.946 122.820 -0.195 0.000 2.252 164 A HA 0.066 4.385 4.320 -0.001 0.000 0.213 164 A C 0.856 178.148 177.584 -0.487 0.000 1.188 164 A CA 0.296 52.158 52.037 -0.292 0.000 0.863 164 A CB 0.075 18.893 19.000 -0.303 0.000 0.893 164 A HN 0.326 nan 8.150 nan 0.000 0.495 165 H N -1.557 117.457 119.070 -0.092 0.000 3.233 165 H HA 0.220 4.776 4.556 -0.001 0.000 0.263 165 H C 1.353 176.639 175.328 -0.071 0.000 1.168 165 H CA 0.285 56.291 56.048 -0.070 0.000 1.159 165 H CB 0.494 30.219 29.762 -0.062 0.000 1.593 165 H HN 0.548 nan 8.280 nan 0.000 0.580 166 G N 1.908 110.703 108.800 -0.009 0.000 2.283 166 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.280 166 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.280 166 G C 0.398 175.286 174.900 -0.020 0.000 1.029 166 G CA 0.548 45.630 45.100 -0.030 0.000 0.840 166 G HN 0.608 nan 8.290 nan 0.000 0.505 167 A N 0.185 122.997 122.820 -0.013 0.000 3.317 167 A HA 0.712 5.032 4.320 -0.001 0.000 0.307 167 A C -1.945 175.611 177.584 -0.047 0.000 1.003 167 A CA -0.903 51.118 52.037 -0.027 0.000 0.882 167 A CB 1.257 20.245 19.000 -0.020 0.000 1.136 167 A HN 0.225 nan 8.150 nan 0.000 0.488 168 P HA 0.272 nan 4.420 nan 0.000 0.267 168 P C -2.588 174.683 177.300 -0.049 0.000 1.205 168 P CA -0.576 62.493 63.100 -0.053 0.000 0.765 168 P CB 0.058 31.733 31.700 -0.041 0.000 0.828 169 P HA 0.007 nan 4.420 nan 0.000 0.269 169 P C 0.779 178.054 177.300 -0.042 0.000 1.217 169 P CA 0.051 63.119 63.100 -0.053 0.000 0.783 169 P CB 0.290 31.960 31.700 -0.049 0.000 0.898 170 A N 0.985 123.770 122.820 -0.058 0.000 2.167 170 A HA 0.418 4.738 4.320 -0.001 0.000 0.214 170 A C 0.977 178.527 177.584 -0.057 0.000 1.151 170 A CA 1.430 53.422 52.037 -0.075 0.000 0.735 170 A CB -0.765 18.169 19.000 -0.110 0.000 0.802 170 A HN 0.688 nan 8.150 nan 0.000 0.467 171 G N -1.536 107.271 108.800 0.011 0.000 2.489 171 G HA2 0.493 4.452 3.960 -0.001 0.000 0.291 171 G HA3 0.493 4.452 3.960 -0.001 0.000 0.291 171 G C -1.547 173.445 174.900 0.154 0.000 1.487 171 G CA -0.664 44.536 45.100 0.166 0.000 0.795 171 G HN 0.233 nan 8.290 nan 0.000 0.513 172 I N 0.207 120.885 120.570 0.180 0.000 2.534 172 I HA 0.455 4.624 4.170 -0.001 0.000 0.288 172 I C -0.511 175.527 176.117 -0.132 0.000 1.077 172 I CA -1.164 60.136 61.300 0.001 0.000 1.051 172 I CB 2.445 40.413 38.000 -0.052 0.000 1.234 172 I HN 0.232 nan 8.210 nan 0.000 0.425 173 V N 7.027 126.856 119.914 -0.142 0.000 2.347 173 V HA 0.416 4.535 4.120 -0.001 0.000 0.280 173 V C -0.097 175.882 176.094 -0.193 0.000 1.021 173 V CA -0.419 61.747 62.300 -0.224 0.000 0.847 173 V CB 1.468 33.231 31.823 -0.099 0.000 0.990 173 V HN 0.458 nan 8.190 nan 0.000 0.444 174 L N 6.041 127.100 121.223 -0.272 0.000 2.295 174 L HA 0.523 4.862 4.340 -0.001 0.000 0.281 174 L C -0.531 176.258 176.870 -0.135 0.000 1.018 174 L CA -0.646 54.041 54.840 -0.255 0.000 0.841 174 L CB 1.695 43.449 42.059 -0.508 0.000 1.218 174 L HN 0.352 nan 8.230 nan 0.000 0.424 175 V N 2.143 122.053 119.914 -0.006 0.000 2.348 175 V HA 0.137 4.257 4.120 -0.001 0.000 0.270 175 V C 0.089 176.268 176.094 0.141 0.000 1.037 175 V CA -0.252 62.104 62.300 0.093 0.000 0.872 175 V CB 0.878 32.818 31.823 0.194 0.000 1.002 175 V HN 0.808 nan 8.190 nan 0.000 0.464 176 D N 3.546 124.003 120.400 0.096 0.000 2.689 176 D HA -0.116 4.523 4.640 -0.001 0.000 0.237 176 D C -2.264 174.080 176.300 0.072 0.000 1.148 176 D CA 0.495 54.567 54.000 0.120 0.000 0.656 176 D CB -0.165 40.819 40.800 0.307 0.000 1.050 176 D HN 0.504 nan 8.370 nan 0.000 0.426 177 P HA 0.116 nan 4.420 nan 0.000 0.275 177 P C -0.784 176.471 177.300 -0.075 0.000 1.227 177 P CA -0.051 63.081 63.100 0.053 0.000 0.781 177 P CB 0.385 32.135 31.700 0.083 0.000 0.906 178 Y N 3.934 124.352 120.300 0.197 0.000 2.686 178 Y HA 0.290 4.839 4.550 -0.001 0.000 0.331 178 Y C -1.742 174.266 175.900 0.180 0.000 0.996 178 Y CA -2.228 55.974 58.100 0.169 0.000 1.293 178 Y CB 1.263 39.736 38.460 0.022 0.000 1.092 178 Y HN 0.317 nan 8.280 nan 0.000 0.524 179 P HA 0.163 nan 4.420 nan 0.000 0.274 179 P C -2.312 175.079 177.300 0.151 0.000 1.256 179 P CA -1.777 61.448 63.100 0.208 0.000 0.795 179 P CB 1.256 32.986 31.700 0.049 0.000 1.038 180 P HA -0.148 nan 4.420 nan 0.000 0.218 180 P C 1.448 178.782 177.300 0.057 0.000 1.146 180 P CA 2.122 65.264 63.100 0.069 0.000 0.820 180 P CB -0.481 31.244 31.700 0.040 0.000 0.778 181 G N -2.858 105.969 108.800 0.045 0.000 2.880 181 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.209 181 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.209 181 G C 0.274 175.235 174.900 0.102 0.000 1.157 181 G CA 0.294 45.415 45.100 0.035 0.000 0.779 181 G HN 0.322 nan 8.290 nan 0.000 0.539 182 H N -0.009 119.075 119.070 0.025 0.000 2.439 182 H HA 0.372 4.927 4.556 -0.001 0.000 0.230 182 H C 0.703 176.123 175.328 0.153 0.000 1.420 182 H CA -0.599 55.484 56.048 0.058 0.000 1.305 182 H CB -0.022 29.758 29.762 0.029 0.000 1.667 182 H HN 0.178 nan 8.280 nan 0.000 0.515 183 Q N 0.576 120.367 119.800 -0.015 0.000 2.155 183 Q HA 0.069 4.409 4.340 -0.001 0.000 0.220 183 Q C 1.047 176.975 176.000 -0.120 0.000 0.819 183 Q CA -0.077 55.684 55.803 -0.070 0.000 1.032 183 Q CB 1.144 29.890 28.738 0.014 0.000 1.151 183 Q HN 0.610 nan 8.270 nan 0.000 0.487 184 E N 1.673 121.809 120.200 -0.106 0.000 2.051 184 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 184 E C -0.906 175.630 176.600 -0.106 0.000 0.991 184 E CA 1.116 57.500 56.400 -0.026 0.000 0.799 184 E CB -0.169 29.612 29.700 0.136 0.000 0.748 184 E HN 0.228 nan 8.360 nan 0.000 0.449 185 P HA -0.160 nan 4.420 nan 0.000 0.217 185 P C 1.055 177.906 177.300 -0.749 0.000 1.150 185 P CA 0.963 63.504 63.100 -0.932 0.000 0.832 185 P CB 0.032 30.944 31.700 -1.314 0.000 0.787 186 I N -0.018 120.213 120.570 -0.565 0.000 2.208 186 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 186 I C 2.022 178.064 176.117 -0.125 0.000 1.097 186 I CA 1.677 62.786 61.300 -0.318 0.000 1.363 186 I CB -1.570 36.306 38.000 -0.206 0.000 1.051 186 I HN 0.129 nan 8.210 nan 0.000 0.413 187 E N 0.219 120.358 120.200 -0.101 0.000 2.072 187 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 187 E C 2.357 178.952 176.600 -0.009 0.000 0.982 187 E CA 0.864 57.254 56.400 -0.015 0.000 0.803 187 E CB -0.009 29.686 29.700 -0.009 0.000 0.755 187 E HN 0.219 nan 8.360 nan 0.000 0.453 188 V N 0.256 120.127 119.914 -0.071 0.000 2.548 188 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 188 V C 0.894 177.061 176.094 0.123 0.000 1.055 188 V CA 1.008 63.291 62.300 -0.028 0.000 1.065 188 V CB -0.198 31.588 31.823 -0.061 0.000 0.681 188 V HN 0.427 nan 8.190 nan 0.000 0.462 189 W N -0.066 121.225 121.300 -0.016 0.000 3.067 189 W HA 0.318 4.978 4.660 -0.001 0.000 0.417 189 W C 2.224 178.671 176.519 -0.119 0.000 1.029 189 W CA -0.035 57.266 57.345 -0.074 0.000 1.992 189 W CB -1.021 28.354 29.460 -0.143 0.000 1.122 189 W HN 0.418 nan 8.180 nan 0.000 0.681 190 S N 0.059 115.807 115.700 0.080 0.000 2.399 190 S HA -0.225 4.244 4.470 -0.001 0.000 0.231 190 S C 1.961 176.483 174.600 -0.131 0.000 1.022 190 S CA 1.087 59.246 58.200 -0.068 0.000 0.983 190 S CB -0.211 63.047 63.200 0.096 0.000 0.803 190 S HN 0.321 nan 8.310 nan 0.000 0.480 191 R N 0.945 121.449 120.500 0.007 0.000 2.073 191 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 191 R C 2.531 178.819 176.300 -0.021 0.000 1.134 191 R CA 1.909 58.009 56.100 -0.001 0.000 0.952 191 R CB -0.387 29.929 30.300 0.026 0.000 0.850 191 R HN 0.448 nan 8.270 nan 0.000 0.433 192 Q N 0.371 120.178 119.800 0.012 0.000 2.135 192 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 192 Q C 2.103 178.172 176.000 0.116 0.000 0.981 192 Q CA 1.533 57.355 55.803 0.031 0.000 0.856 192 Q CB -0.136 28.590 28.738 -0.020 0.000 0.902 192 Q HN 0.365 nan 8.270 nan 0.000 0.425 193 L N -0.759 120.491 121.223 0.044 0.000 2.027 193 L HA -0.091 4.248 4.340 -0.001 0.000 0.206 193 L C 2.328 179.197 176.870 -0.002 0.000 1.074 193 L CA 1.265 56.161 54.840 0.094 0.000 0.745 193 L CB -0.900 41.047 42.059 -0.186 0.000 0.898 193 L HN 0.372 nan 8.230 nan 0.000 0.433 194 G N -0.622 108.018 108.800 -0.266 0.000 2.418 194 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 194 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 194 G C 1.459 176.441 174.900 0.136 0.000 1.158 194 G CA 0.600 45.715 45.100 0.024 0.000 0.771 194 G HN 0.375 nan 8.290 nan 0.000 0.545 195 E N 0.016 120.247 120.200 0.052 0.000 2.110 195 E HA -0.044 4.305 4.350 -0.001 0.000 0.193 195 E C 2.749 179.340 176.600 -0.015 0.000 0.988 195 E CA 0.592 57.018 56.400 0.044 0.000 0.804 195 E CB -0.305 29.383 29.700 -0.021 0.000 0.745 195 E HN 0.385 nan 8.360 nan 0.000 0.458 196 G N 1.050 109.775 108.800 -0.125 0.000 2.442 196 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 196 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 196 G C 1.492 176.153 174.900 -0.399 0.000 1.141 196 G CA 0.489 45.233 45.100 -0.593 0.000 0.763 196 G HN 0.115 nan 8.290 nan 0.000 0.554 197 L N -0.516 120.666 121.223 -0.068 0.000 2.056 197 L HA 0.204 4.543 4.340 -0.001 0.000 0.207 197 L C 2.561 179.371 176.870 -0.100 0.000 1.078 197 L CA 1.326 56.167 54.840 0.000 0.000 0.749 197 L CB -0.543 41.630 42.059 0.189 0.000 0.901 197 L HN 0.247 nan 8.230 nan 0.000 0.433 198 F N -0.910 119.046 119.950 0.010 0.000 2.186 198 F HA -0.127 4.399 4.527 -0.001 0.000 0.299 198 F C 2.444 178.207 175.800 -0.062 0.000 1.090 198 F CA 1.071 59.063 58.000 -0.014 0.000 1.307 198 F CB -0.795 38.176 39.000 -0.048 0.000 1.019 198 F HN 0.108 nan 8.300 nan 0.000 0.489 199 A N -0.069 122.779 122.820 0.047 0.000 2.019 199 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 199 A C 2.345 179.878 177.584 -0.085 0.000 1.164 199 A CA 1.685 53.692 52.037 -0.050 0.000 0.644 199 A CB -1.393 17.527 19.000 -0.134 0.000 0.805 199 A HN 0.386 nan 8.150 nan 0.000 0.449 200 G N -0.756 107.976 108.800 -0.114 0.000 3.141 200 G HA2 0.213 4.172 3.960 -0.001 0.000 0.218 200 G HA3 0.213 4.172 3.960 -0.001 0.000 0.218 200 G C 0.235 175.089 174.900 -0.077 0.000 1.170 200 G CA -0.314 44.720 45.100 -0.110 0.000 0.769 200 G HN 0.576 nan 8.290 nan 0.000 0.546 201 E N 0.287 120.457 120.200 -0.050 0.000 2.366 201 E HA 0.186 4.535 4.350 -0.001 0.000 0.266 201 E C 0.787 177.358 176.600 -0.048 0.000 1.015 201 E CA -0.221 56.157 56.400 -0.037 0.000 0.906 201 E CB 1.139 30.844 29.700 0.008 0.000 0.979 201 E HN 0.194 nan 8.360 nan 0.000 0.443 202 L N 2.606 123.786 121.223 -0.071 0.000 2.354 202 L HA 0.105 4.444 4.340 -0.001 0.000 0.212 202 L C 0.899 177.743 176.870 -0.043 0.000 1.091 202 L CA 0.453 55.239 54.840 -0.090 0.000 0.828 202 L CB -0.111 41.842 42.059 -0.178 0.000 0.973 202 L HN 0.563 nan 8.230 nan 0.000 0.461 203 E N -0.705 119.484 120.200 -0.020 0.000 2.429 203 E HA 0.439 4.788 4.350 -0.001 0.000 0.276 203 E C -2.810 173.806 176.600 0.027 0.000 0.953 203 E CA -2.483 53.922 56.400 0.009 0.000 0.787 203 E CB 1.278 30.986 29.700 0.014 0.000 1.307 203 E HN -0.270 nan 8.360 nan 0.000 0.458 204 P HA 0.047 nan 4.420 nan 0.000 0.267 204 P C -0.569 176.766 177.300 0.059 0.000 1.205 204 P CA 0.324 63.469 63.100 0.075 0.000 0.765 204 P CB 0.332 32.086 31.700 0.090 0.000 0.828 205 M N 2.026 121.652 119.600 0.044 0.000 2.284 205 M HA 0.030 4.509 4.480 -0.001 0.000 0.351 205 M C 0.963 177.300 176.300 0.062 0.000 1.443 205 M CA 0.441 55.759 55.300 0.029 0.000 1.031 205 M CB -0.118 32.470 32.600 -0.021 0.000 1.893 205 M HN 0.387 nan 8.290 nan 0.000 0.456 206 S N 1.585 117.315 115.700 0.051 0.000 2.603 206 S HA 0.116 4.585 4.470 -0.001 0.000 0.268 206 S C 0.488 175.115 174.600 0.046 0.000 1.317 206 S CA -0.772 57.463 58.200 0.058 0.000 1.012 206 S CB 0.955 64.181 63.200 0.043 0.000 0.926 206 S HN 0.664 nan 8.310 nan 0.000 0.539 207 D N 1.824 122.274 120.400 0.082 0.000 2.123 207 D HA -0.045 4.594 4.640 -0.001 0.000 0.196 207 D C 2.221 178.468 176.300 -0.088 0.000 0.992 207 D CA 1.870 55.915 54.000 0.075 0.000 0.833 207 D CB -0.884 40.062 40.800 0.243 0.000 0.954 207 D HN 0.726 nan 8.370 nan 0.000 0.455 208 A N 0.648 123.434 122.820 -0.056 0.000 1.908 208 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 208 A C 2.186 179.660 177.584 -0.182 0.000 1.181 208 A CA 1.454 53.426 52.037 -0.109 0.000 0.627 208 A CB -0.419 18.550 19.000 -0.051 0.000 0.818 208 A HN 0.118 nan 8.150 nan 0.000 0.445 209 R N -0.888 119.528 120.500 -0.140 0.000 2.119 209 R HA 0.136 4.475 4.340 -0.001 0.000 0.222 209 R C 1.966 178.144 176.300 -0.204 0.000 1.088 209 R CA 0.867 56.855 56.100 -0.186 0.000 0.984 209 R CB -0.326 29.967 30.300 -0.011 0.000 0.884 209 R HN 0.506 nan 8.270 nan 0.000 0.447 210 L N 0.334 121.447 121.223 -0.183 0.000 2.093 210 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 210 L C 2.147 178.812 176.870 -0.340 0.000 1.085 210 L CA 1.152 55.844 54.840 -0.246 0.000 0.755 210 L CB -0.308 41.627 42.059 -0.206 0.000 0.904 210 L HN 0.196 nan 8.230 nan 0.000 0.435 211 L N -0.589 120.393 121.223 -0.402 0.000 2.056 211 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 211 L C 2.894 179.554 176.870 -0.351 0.000 1.078 211 L CA 1.136 55.715 54.840 -0.435 0.000 0.749 211 L CB -0.728 41.067 42.059 -0.439 0.000 0.901 211 L HN 0.236 nan 8.230 nan 0.000 0.433 212 A N -0.191 122.410 122.820 -0.363 0.000 1.908 212 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 212 A C 2.354 179.843 177.584 -0.158 0.000 1.181 212 A CA 2.237 54.044 52.037 -0.383 0.000 0.627 212 A CB -0.623 17.865 19.000 -0.853 0.000 0.818 212 A HN 0.459 nan 8.150 nan 0.000 0.445 213 M N -0.360 119.159 119.600 -0.135 0.000 2.117 213 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 213 M C 2.051 178.336 176.300 -0.026 0.000 1.065 213 M CA 2.020 57.364 55.300 0.072 0.000 1.114 213 M CB -0.447 32.175 32.600 0.037 0.000 1.361 213 M HN 0.403 nan 8.290 nan 0.000 0.408 214 G N -0.121 108.568 108.800 -0.184 0.000 2.408 214 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 214 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 214 G C 1.548 176.283 174.900 -0.274 0.000 1.150 214 G CA 0.897 45.857 45.100 -0.233 0.000 0.776 214 G HN 0.489 nan 8.290 nan 0.000 0.542 215 R N -0.884 119.395 120.500 -0.368 0.000 2.073 215 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 215 R C 2.292 178.050 176.300 -0.903 0.000 1.134 215 R CA 1.425 57.127 56.100 -0.663 0.000 0.952 215 R CB -0.436 29.439 30.300 -0.709 0.000 0.850 215 R HN 0.471 nan 8.270 nan 0.000 0.433 216 Y N -0.074 119.975 120.300 -0.419 0.000 2.200 216 Y HA -0.109 4.440 4.550 -0.001 0.000 0.290 216 Y C 2.417 178.303 175.900 -0.023 0.000 1.137 216 Y CA 1.165 59.183 58.100 -0.136 0.000 1.163 216 Y CB -0.355 38.183 38.460 0.130 0.000 0.988 216 Y HN 0.242 nan 8.280 nan 0.000 0.518 217 A N 0.451 123.333 122.820 0.103 0.000 1.892 217 A HA -0.321 3.998 4.320 -0.001 0.000 0.218 217 A C 2.200 179.815 177.584 0.052 0.000 1.188 217 A CA 2.344 54.432 52.037 0.086 0.000 0.631 217 A CB -0.794 18.226 19.000 0.034 0.000 0.822 217 A HN 0.475 nan 8.150 nan 0.000 0.447 218 R N -1.815 118.650 120.500 -0.058 0.000 2.075 218 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 218 R C 1.778 178.136 176.300 0.097 0.000 1.126 218 R CA 1.506 57.582 56.100 -0.039 0.000 0.963 218 R CB -0.452 29.765 30.300 -0.139 0.000 0.858 218 R HN 0.378 nan 8.270 nan 0.000 0.435 219 F N 0.969 120.915 119.950 -0.007 0.000 2.120 219 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 219 F C 1.929 177.765 175.800 0.061 0.000 1.095 219 F CA 1.152 59.155 58.000 0.006 0.000 1.249 219 F CB -0.646 38.357 39.000 0.004 0.000 0.995 219 F HN 0.065 nan 8.300 nan 0.000 0.480 220 L N -1.218 120.192 121.223 0.311 0.000 2.418 220 L HA 0.025 4.364 4.340 -0.001 0.000 0.218 220 L C 2.382 179.352 176.870 0.167 0.000 1.125 220 L CA 0.650 55.632 54.840 0.237 0.000 0.835 220 L CB -0.639 41.569 42.059 0.248 0.000 0.953 220 L HN 0.057 nan 8.230 nan 0.000 0.454 221 A N 0.146 123.049 122.820 0.138 0.000 2.021 221 A HA 0.174 4.494 4.320 -0.001 0.000 0.216 221 A C 1.534 179.167 177.584 0.080 0.000 1.163 221 A CA 0.754 52.849 52.037 0.097 0.000 0.676 221 A CB -0.681 18.363 19.000 0.073 0.000 0.818 221 A HN 0.331 nan 8.150 nan 0.000 0.453 222 G N -0.115 108.740 108.800 0.093 0.000 2.651 222 G HA2 0.430 4.389 3.960 -0.001 0.000 0.260 222 G HA3 0.430 4.389 3.960 -0.001 0.000 0.260 222 G C -2.619 172.309 174.900 0.048 0.000 1.216 222 G CA -0.970 44.170 45.100 0.067 0.000 0.913 222 G HN 0.172 nan 8.290 nan 0.000 0.535 223 P HA 0.210 nan 4.420 nan 0.000 0.264 223 P C -0.554 176.746 177.300 0.001 0.000 1.229 223 P CA 0.088 63.192 63.100 0.007 0.000 0.780 223 P CB 0.430 32.130 31.700 -0.001 0.000 0.808 224 R N 5.083 125.580 120.500 -0.005 0.000 2.402 224 R HA 0.220 4.559 4.340 -0.001 0.000 0.290 224 R C -1.487 174.765 176.300 -0.081 0.000 1.321 224 R CA -1.418 54.669 56.100 -0.020 0.000 1.283 224 R CB 0.609 30.929 30.300 0.034 0.000 1.111 224 R HN 0.405 nan 8.270 nan 0.000 0.578 225 P HA -0.067 nan 4.420 nan 0.000 0.216 225 P C 0.704 177.842 177.300 -0.270 0.000 1.153 225 P CA 0.630 63.644 63.100 -0.143 0.000 0.844 225 P CB 0.301 31.943 31.700 -0.096 0.000 0.787 226 G N 0.732 109.177 108.800 -0.591 0.000 2.442 226 G HA2 0.263 4.222 3.960 -0.001 0.000 0.249 226 G HA3 0.263 4.222 3.960 -0.001 0.000 0.249 226 G C -0.459 173.984 174.900 -0.762 0.000 1.263 226 G CA -0.466 43.902 45.100 -1.220 0.000 0.846 226 G HN 0.221 nan 8.290 nan 0.000 0.555 227 R N 1.555 121.893 120.500 -0.271 0.000 2.437 227 R HA 0.421 4.761 4.340 -0.001 0.000 0.310 227 R C 0.119 176.659 176.300 0.400 0.000 0.955 227 R CA -0.477 55.740 56.100 0.194 0.000 0.851 227 R CB 1.249 31.640 30.300 0.153 0.000 1.161 227 R HN 0.536 nan 8.270 nan 0.000 0.446 228 S N 1.660 117.625 115.700 0.441 0.000 2.562 228 S HA -0.025 4.444 4.470 -0.001 0.000 0.281 228 S C 1.199 175.958 174.600 0.265 0.000 1.333 228 S CA 0.010 58.390 58.200 0.299 0.000 1.052 228 S CB 0.852 64.077 63.200 0.042 0.000 0.884 228 S HN 0.736 nan 8.310 nan 0.000 0.506 229 S N 3.613 119.422 115.700 0.182 0.000 2.603 229 S HA 0.273 4.743 4.470 -0.001 0.000 0.220 229 S C 0.737 175.411 174.600 0.123 0.000 0.967 229 S CA 0.047 58.332 58.200 0.142 0.000 0.920 229 S CB -0.425 62.834 63.200 0.097 0.000 0.773 229 S HN 0.980 nan 8.310 nan 0.000 0.529 230 A N 3.668 126.557 122.820 0.116 0.000 2.462 230 A HA 0.528 4.847 4.320 -0.001 0.000 0.243 230 A C -1.967 175.708 177.584 0.151 0.000 1.076 230 A CA -1.452 50.644 52.037 0.099 0.000 0.773 230 A CB -0.235 18.806 19.000 0.068 0.000 1.010 230 A HN 0.367 nan 8.150 nan 0.000 0.493 231 P HA 0.269 nan 4.420 nan 0.000 0.271 231 P C -0.785 176.692 177.300 0.293 0.000 1.218 231 P CA -0.049 63.192 63.100 0.234 0.000 0.780 231 P CB 0.816 32.600 31.700 0.139 0.000 0.901 232 V N 3.705 123.755 119.914 0.227 0.000 2.448 232 V HA 0.233 4.352 4.120 -0.001 0.000 0.295 232 V C 0.190 176.115 176.094 -0.281 0.000 1.025 232 V CA -0.781 61.497 62.300 -0.037 0.000 0.859 232 V CB 1.507 33.282 31.823 -0.079 0.000 0.988 232 V HN 0.407 nan 8.190 nan 0.000 0.431 233 L N 6.439 127.176 121.223 -0.810 0.000 2.264 233 L HA 0.611 4.950 4.340 -0.001 0.000 0.289 233 L C -0.706 175.844 176.870 -0.533 0.000 1.044 233 L CA -0.172 54.066 54.840 -1.003 0.000 0.807 233 L CB 1.214 42.228 42.059 -1.742 0.000 1.192 233 L HN 0.635 nan 8.230 nan 0.000 0.425 234 L N 6.974 127.989 121.223 -0.347 0.000 2.265 234 L HA 0.590 4.929 4.340 -0.001 0.000 0.289 234 L C -1.036 175.729 176.870 -0.175 0.000 1.033 234 L CA -0.081 54.621 54.840 -0.230 0.000 0.814 234 L CB 1.372 43.345 42.059 -0.144 0.000 1.203 234 L HN 0.409 nan 8.230 nan 0.000 0.423 235 V N 6.247 126.081 119.914 -0.133 0.000 2.398 235 V HA 0.599 4.718 4.120 -0.001 0.000 0.286 235 V C 0.073 176.152 176.094 -0.025 0.000 1.026 235 V CA -0.609 61.649 62.300 -0.070 0.000 0.868 235 V CB 1.335 33.135 31.823 -0.038 0.000 0.982 235 V HN 0.723 nan 8.190 nan 0.000 0.443 236 R N 2.911 123.402 120.500 -0.015 0.000 2.599 236 R HA 0.765 5.105 4.340 -0.001 0.000 0.295 236 R C -0.169 176.170 176.300 0.065 0.000 0.963 236 R CA -0.609 55.498 56.100 0.013 0.000 0.883 236 R CB 2.167 32.438 30.300 -0.047 0.000 1.171 236 R HN 0.805 nan 8.270 nan 0.000 0.450 237 A N 1.383 124.298 122.820 0.157 0.000 2.483 237 A HA 0.128 4.447 4.320 -0.001 0.000 0.238 237 A C 0.566 178.307 177.584 0.262 0.000 1.070 237 A CA -0.090 52.072 52.037 0.209 0.000 0.770 237 A CB 0.461 19.646 19.000 0.309 0.000 1.008 237 A HN 0.799 nan 8.150 nan 0.000 0.497 238 S N 0.277 116.105 115.700 0.213 0.000 2.503 238 S HA 0.085 4.554 4.470 -0.001 0.000 0.215 238 S C 0.302 175.139 174.600 0.396 0.000 1.003 238 S CA 0.145 58.495 58.200 0.250 0.000 0.910 238 S CB 0.083 63.339 63.200 0.094 0.000 0.790 238 S HN 0.737 nan 8.310 nan 0.000 0.514 239 E N 2.263 122.621 120.200 0.264 0.000 2.183 239 E HA 0.387 4.736 4.350 -0.001 0.000 0.271 239 E C -2.854 173.539 176.600 -0.346 0.000 0.919 239 E CA -2.892 53.527 56.400 0.031 0.000 0.781 239 E CB 1.103 30.781 29.700 -0.037 0.000 1.140 239 E HN 0.052 nan 8.360 nan 0.000 0.402 240 P HA 0.082 nan 4.420 nan 0.000 0.275 240 P C 0.697 177.368 177.300 -1.049 0.000 1.228 240 P CA -0.467 61.803 63.100 -1.382 0.000 0.786 240 P CB 1.003 31.937 31.700 -1.276 0.000 0.927 241 L N 1.660 121.906 121.223 -1.628 0.000 2.217 241 L HA 0.236 4.576 4.340 -0.001 0.000 0.211 241 L C 0.998 177.189 176.870 -1.131 0.000 1.107 241 L CA 1.800 55.899 54.840 -1.235 0.000 0.783 241 L CB -0.818 40.518 42.059 -1.206 0.000 0.919 241 L HN 0.675 nan 8.230 nan 0.000 0.442 242 G N -2.396 105.525 108.800 -1.466 0.000 2.619 242 G HA2 0.231 4.191 3.960 -0.001 0.000 0.305 242 G HA3 0.231 4.191 3.960 -0.001 0.000 0.305 242 G C -1.754 173.054 174.900 -0.154 0.000 1.330 242 G CA -0.474 44.225 45.100 -0.668 0.000 0.789 242 G HN -0.120 nan 8.290 nan 0.000 0.487 243 D N -0.451 120.006 120.400 0.096 0.000 2.423 243 D HA 0.353 4.992 4.640 -0.001 0.000 0.238 243 D C -0.624 175.992 176.300 0.526 0.000 1.142 243 D CA 0.280 54.418 54.000 0.229 0.000 0.884 243 D CB 0.602 41.484 40.800 0.136 0.000 1.199 243 D HN 0.405 nan 8.370 nan 0.000 0.438 244 W N 4.750 126.163 121.300 0.187 0.000 3.405 244 W HA 0.182 4.841 4.660 -0.001 0.000 0.329 244 W C -1.422 175.168 176.519 0.118 0.000 1.142 244 W CA -0.601 56.850 57.345 0.176 0.000 1.235 244 W CB 1.081 30.685 29.460 0.240 0.000 1.341 244 W HN 0.313 nan 8.180 nan 0.000 0.481 245 Q N 3.945 123.496 119.800 -0.415 0.000 2.296 245 Q HA -0.029 4.311 4.340 -0.001 0.000 0.263 245 Q C 1.140 176.914 176.000 -0.377 0.000 1.026 245 Q CA 0.428 56.035 55.803 -0.327 0.000 0.912 245 Q CB 1.783 30.339 28.738 -0.305 0.000 1.198 245 Q HN 0.640 nan 8.270 nan 0.000 0.407 246 E N 2.232 122.408 120.200 -0.039 0.000 2.130 246 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 246 E C 1.034 177.668 176.600 0.056 0.000 0.998 246 E CA 1.286 57.758 56.400 0.120 0.000 0.806 246 E CB 0.422 30.203 29.700 0.135 0.000 0.738 246 E HN 0.567 nan 8.360 nan 0.000 0.459 247 E N 0.067 120.243 120.200 -0.040 0.000 2.427 247 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 247 E C 1.613 178.174 176.600 -0.066 0.000 1.028 247 E CA 0.341 56.721 56.400 -0.034 0.000 0.864 247 E CB -0.214 29.461 29.700 -0.041 0.000 0.813 247 E HN 0.264 nan 8.360 nan 0.000 0.514 248 R N 0.971 121.363 120.500 -0.181 0.000 2.193 248 R HA 0.018 4.357 4.340 -0.001 0.000 0.229 248 R C 1.094 177.445 176.300 0.085 0.000 1.110 248 R CA 0.893 56.872 56.100 -0.202 0.000 0.988 248 R CB -0.096 29.761 30.300 -0.738 0.000 0.871 248 R HN 0.334 nan 8.270 nan 0.000 0.458 249 G N 0.581 109.506 108.800 0.209 0.000 2.384 249 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.204 249 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.204 249 G C -1.587 173.593 174.900 0.466 0.000 1.237 249 G CA -0.427 44.840 45.100 0.279 0.000 1.060 249 G HN 0.187 nan 8.290 nan 0.000 0.514 250 D N 1.009 121.563 120.400 0.257 0.000 2.264 250 D HA 0.373 5.012 4.640 -0.001 0.000 0.250 250 D C 1.657 177.971 176.300 0.023 0.000 1.113 250 D CA -0.219 53.818 54.000 0.061 0.000 0.871 250 D CB 0.272 40.994 40.800 -0.129 0.000 1.167 250 D HN 0.571 nan 8.370 nan 0.000 0.447 251 W N 3.727 124.848 121.300 -0.297 0.000 2.905 251 W HA 0.136 4.796 4.660 -0.001 0.000 0.251 251 W C 0.232 176.665 176.519 -0.144 0.000 1.305 251 W CA -0.574 56.249 57.345 -0.871 0.000 1.465 251 W CB -0.344 28.187 29.460 -1.549 0.000 1.122 251 W HN 0.098 nan 8.180 nan 0.000 0.659 252 R N 1.505 121.690 120.500 -0.524 0.000 2.694 252 R HA 0.306 4.645 4.340 -0.001 0.000 0.268 252 R C 0.743 177.034 176.300 -0.015 0.000 1.061 252 R CA 0.083 55.938 56.100 -0.408 0.000 1.133 252 R CB 0.491 30.370 30.300 -0.702 0.000 1.020 252 R HN -0.040 nan 8.270 nan 0.000 0.475 253 A N 2.137 124.868 122.820 -0.150 0.000 2.536 253 A HA -0.014 4.306 4.320 -0.001 0.000 0.234 253 A C -0.224 177.264 177.584 -0.160 0.000 1.076 253 A CA 0.455 52.197 52.037 -0.492 0.000 0.769 253 A CB 0.158 18.940 19.000 -0.363 0.000 1.020 253 A HN 0.807 nan 8.150 nan 0.000 0.508 254 H N 0.669 119.620 119.070 -0.199 0.000 2.930 254 H HA 0.478 5.034 4.556 -0.001 0.000 0.371 254 H C -1.977 173.411 175.328 0.100 0.000 1.169 254 H CA -0.518 55.467 56.048 -0.106 0.000 1.157 254 H CB 1.434 31.038 29.762 -0.263 0.000 1.789 254 H HN 0.827 nan 8.280 nan 0.000 0.547 255 W N 4.177 124.913 121.300 -0.940 0.000 3.256 255 W HA 0.141 4.800 4.660 -0.001 0.000 0.324 255 W C -1.363 174.681 176.519 -0.792 0.000 1.196 255 W CA -0.551 56.375 57.345 -0.698 0.000 1.206 255 W CB 2.120 31.370 29.460 -0.349 0.000 1.385 255 W HN 0.675 nan 8.180 nan 0.000 0.522 256 D N 4.126 123.948 120.400 -0.962 0.000 2.358 256 D HA 0.260 4.900 4.640 -0.001 0.000 0.258 256 D C 0.656 176.828 176.300 -0.213 0.000 1.223 256 D CA 0.620 54.330 54.000 -0.484 0.000 0.886 256 D CB 0.368 40.908 40.800 -0.433 0.000 1.120 256 D HN 0.419 nan 8.370 nan 0.000 0.482 257 L N 3.063 124.231 121.223 -0.090 0.000 3.632 257 L HA -0.183 4.156 4.340 -0.001 0.000 0.510 257 L C -1.832 175.095 176.870 0.095 0.000 1.299 257 L CA -0.453 54.391 54.840 0.007 0.000 0.829 257 L CB -1.569 40.499 42.059 0.015 0.000 1.559 257 L HN 0.498 nan 8.230 nan 0.000 0.857 258 P HA 0.014 nan 4.420 nan 0.000 0.274 258 P C 0.757 178.128 177.300 0.119 0.000 1.231 258 P CA -0.055 63.118 63.100 0.121 0.000 0.790 258 P CB 0.764 32.482 31.700 0.030 0.000 0.951 259 H N 0.915 120.035 119.070 0.082 0.000 2.357 259 H HA 0.001 4.556 4.556 -0.001 0.000 0.301 259 H C -0.150 175.248 175.328 0.117 0.000 1.082 259 H CA 1.558 57.694 56.048 0.147 0.000 1.342 259 H CB 0.331 30.273 29.762 0.301 0.000 1.389 259 H HN 0.350 nan 8.280 nan 0.000 0.511 260 T N 0.401 115.038 114.554 0.138 0.000 2.894 260 T HA 0.478 4.828 4.350 -0.001 0.000 0.309 260 T C -1.500 173.145 174.700 -0.091 0.000 1.208 260 T CA -0.686 61.435 62.100 0.036 0.000 1.016 260 T CB 2.482 71.463 68.868 0.189 0.000 1.192 260 T HN -0.034 nan 8.240 nan 0.000 0.491 261 V N 1.520 121.393 119.914 -0.068 0.000 2.540 261 V HA 0.876 4.995 4.120 -0.001 0.000 0.302 261 V C -0.304 175.750 176.094 -0.067 0.000 1.035 261 V CA -0.824 61.424 62.300 -0.086 0.000 0.873 261 V CB 1.528 33.311 31.823 -0.067 0.000 0.992 261 V HN 1.141 nan 8.190 nan 0.000 0.428 262 A N 3.224 125.997 122.820 -0.078 0.000 2.356 262 A HA 0.775 5.094 4.320 -0.001 0.000 0.310 262 A C -0.940 176.622 177.584 -0.036 0.000 1.075 262 A CA -0.675 51.336 52.037 -0.044 0.000 0.746 262 A CB 0.954 19.933 19.000 -0.036 0.000 1.221 262 A HN 0.759 nan 8.150 nan 0.000 0.443 263 D N 1.601 121.988 120.400 -0.022 0.000 2.168 263 D HA 0.501 5.140 4.640 -0.001 0.000 0.246 263 D C -0.147 176.148 176.300 -0.008 0.000 1.050 263 D CA 0.065 54.055 54.000 -0.016 0.000 0.857 263 D CB 2.149 42.938 40.800 -0.018 0.000 1.169 263 D HN 0.557 nan 8.370 nan 0.000 0.453 264 V N -0.726 119.185 119.914 -0.005 0.000 3.040 264 V HA 0.657 4.777 4.120 -0.001 0.000 0.312 264 V C -2.913 173.141 176.094 -0.067 0.000 1.115 264 V CA -2.582 59.705 62.300 -0.023 0.000 0.998 264 V CB 1.941 33.761 31.823 -0.004 0.000 1.042 264 V HN 0.213 nan 8.190 nan 0.000 0.433 265 P HA 0.563 nan 4.420 nan 0.000 0.270 265 P C 0.313 177.327 177.300 -0.477 0.000 1.223 265 P CA 1.583 64.452 63.100 -0.385 0.000 0.785 265 P CB 0.564 31.873 31.700 -0.652 0.000 0.923 266 G N 0.909 109.483 108.800 -0.376 0.000 2.555 266 G HA2 0.126 4.085 3.960 -0.001 0.000 0.686 266 G HA3 0.126 4.085 3.960 -0.001 0.000 0.686 266 G C -1.191 173.723 174.900 0.023 0.000 1.275 266 G CA -0.345 44.700 45.100 -0.092 0.000 0.871 266 G HN 0.702 nan 8.290 nan 0.000 0.603 267 D N -1.874 118.562 120.400 0.060 0.000 2.539 267 D HA 0.523 5.163 4.640 -0.001 0.000 0.276 267 D C 1.339 177.707 176.300 0.113 0.000 1.206 267 D CA 0.071 54.101 54.000 0.049 0.000 1.081 267 D CB 0.137 40.900 40.800 -0.060 0.000 1.142 267 D HN 0.668 nan 8.370 nan 0.000 0.595 268 H N -1.130 117.932 119.070 -0.014 0.000 2.357 268 H HA -0.177 4.378 4.556 -0.001 0.000 0.296 268 H C 1.336 176.643 175.328 -0.036 0.000 1.108 268 H CA 2.075 58.102 56.048 -0.035 0.000 1.273 268 H CB -0.196 29.417 29.762 -0.249 0.000 1.367 268 H HN 0.411 nan 8.280 nan 0.000 0.498 269 F N -1.027 118.998 119.950 0.125 0.000 2.188 269 F HA -0.046 4.480 4.527 -0.001 0.000 0.289 269 F C 2.929 178.728 175.800 -0.001 0.000 1.082 269 F CA 1.056 59.086 58.000 0.049 0.000 1.282 269 F CB -0.603 38.438 39.000 0.068 0.000 1.060 269 F HN 0.265 nan 8.300 nan 0.000 0.493 270 T N -0.629 114.058 114.554 0.222 0.000 2.962 270 T HA -0.221 4.128 4.350 -0.001 0.000 0.270 270 T C 1.872 176.690 174.700 0.196 0.000 1.088 270 T CA 1.162 63.365 62.100 0.171 0.000 1.127 270 T CB -0.763 68.213 68.868 0.179 0.000 0.883 270 T HN 0.439 nan 8.240 nan 0.000 0.493 271 M N -0.220 119.467 119.600 0.144 0.000 2.195 271 M HA -0.046 4.433 4.480 -0.001 0.000 0.260 271 M C 2.040 178.362 176.300 0.036 0.000 1.066 271 M CA 1.838 57.202 55.300 0.106 0.000 1.089 271 M CB -0.739 31.891 32.600 0.050 0.000 1.377 271 M HN 0.128 nan 8.290 nan 0.000 0.411 272 M N -0.618 118.938 119.600 -0.072 0.000 2.534 272 M HA 0.130 4.609 4.480 -0.001 0.000 0.263 272 M C 2.227 178.485 176.300 -0.070 0.000 1.152 272 M CA 0.876 56.095 55.300 -0.134 0.000 1.145 272 M CB -0.552 31.839 32.600 -0.349 0.000 1.333 272 M HN 0.447 nan 8.290 nan 0.000 0.477 273 R N 0.544 121.026 120.500 -0.030 0.000 2.066 273 R HA -0.093 4.247 4.340 -0.001 0.000 0.224 273 R C 0.828 177.079 176.300 -0.082 0.000 1.122 273 R CA 1.433 57.512 56.100 -0.036 0.000 0.974 273 R CB 0.322 30.621 30.300 -0.001 0.000 0.871 273 R HN 0.200 nan 8.270 nan 0.000 0.435 274 D N -1.554 118.770 120.400 -0.126 0.000 2.423 274 D HA 0.051 4.690 4.640 -0.001 0.000 0.208 274 D C 0.373 176.347 176.300 -0.544 0.000 1.068 274 D CA 0.652 54.443 54.000 -0.348 0.000 0.860 274 D CB 0.442 40.964 40.800 -0.463 0.000 0.992 274 D HN 0.334 nan 8.370 nan 0.000 0.504 275 H N -0.253 118.798 119.070 -0.031 0.000 2.575 275 H HA 0.472 5.027 4.556 -0.001 0.000 0.256 275 H C 1.323 176.622 175.328 -0.050 0.000 1.162 275 H CA -0.047 55.981 56.048 -0.033 0.000 0.969 275 H CB 0.746 30.499 29.762 -0.016 0.000 1.796 275 H HN -0.004 nan 8.280 nan 0.000 0.607 276 A N 2.275 125.088 122.820 -0.012 0.000 1.917 276 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 276 A C -0.286 177.248 177.584 -0.083 0.000 1.182 276 A CA 1.217 53.225 52.037 -0.049 0.000 0.633 276 A CB -1.097 17.855 19.000 -0.079 0.000 0.819 276 A HN 0.255 nan 8.150 nan 0.000 0.448 277 P HA -0.137 nan 4.420 nan 0.000 0.216 277 P C 1.679 178.939 177.300 -0.067 0.000 1.150 277 P CA 1.868 64.904 63.100 -0.106 0.000 0.837 277 P CB -0.097 31.559 31.700 -0.074 0.000 0.786 278 A N -0.772 122.045 122.820 -0.005 0.000 1.930 278 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 278 A C 2.287 179.874 177.584 0.006 0.000 1.175 278 A CA 1.582 53.627 52.037 0.013 0.000 0.627 278 A CB -1.626 17.400 19.000 0.043 0.000 0.815 278 A HN 0.020 nan 8.150 nan 0.000 0.443 279 V N -0.025 119.892 119.914 0.005 0.000 2.295 279 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 279 V C 3.071 179.183 176.094 0.031 0.000 1.049 279 V CA 1.979 64.293 62.300 0.024 0.000 1.024 279 V CB -1.356 30.487 31.823 0.033 0.000 0.648 279 V HN 0.604 nan 8.190 nan 0.000 0.447 280 A N -0.264 122.503 122.820 -0.088 0.000 1.883 280 A HA -0.311 4.009 4.320 -0.001 0.000 0.217 280 A C 2.298 179.852 177.584 -0.050 0.000 1.186 280 A CA 2.167 54.053 52.037 -0.252 0.000 0.624 280 A CB -0.631 17.917 19.000 -0.755 0.000 0.822 280 A HN 0.651 nan 8.150 nan 0.000 0.444 281 E N -0.131 120.040 120.200 -0.048 0.000 2.097 281 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 281 E C 2.099 178.745 176.600 0.077 0.000 1.000 281 E CA 1.281 57.690 56.400 0.015 0.000 0.804 281 E CB -0.289 29.412 29.700 0.001 0.000 0.740 281 E HN 0.547 nan 8.360 nan 0.000 0.454 282 A N 0.412 123.280 122.820 0.079 0.000 1.902 282 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 282 A C 2.410 180.104 177.584 0.182 0.000 1.181 282 A CA 1.461 53.559 52.037 0.103 0.000 0.623 282 A CB -0.615 18.417 19.000 0.054 0.000 0.818 282 A HN 0.232 nan 8.150 nan 0.000 0.443 283 V N 0.216 120.263 119.914 0.222 0.000 2.295 283 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 283 V C 2.582 178.892 176.094 0.361 0.000 1.049 283 V CA 1.952 64.455 62.300 0.337 0.000 1.024 283 V CB -0.811 31.263 31.823 0.418 0.000 0.648 283 V HN 0.567 nan 8.190 nan 0.000 0.447 284 L N -0.199 121.211 121.223 0.312 0.000 2.017 284 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 284 L C 2.650 179.620 176.870 0.167 0.000 1.073 284 L CA 1.783 56.763 54.840 0.233 0.000 0.745 284 L CB -0.748 41.428 42.059 0.195 0.000 0.894 284 L HN 0.301 nan 8.230 nan 0.000 0.432 285 S N -1.039 114.762 115.700 0.168 0.000 2.383 285 S HA -0.242 4.227 4.470 -0.001 0.000 0.229 285 S C 1.519 176.228 174.600 0.182 0.000 1.030 285 S CA 1.554 59.841 58.200 0.144 0.000 1.002 285 S CB -0.430 62.850 63.200 0.135 0.000 0.829 285 S HN 0.573 nan 8.310 nan 0.000 0.467 286 W N 2.156 123.485 121.300 0.049 0.000 2.418 286 W HA 0.091 4.751 4.660 -0.001 0.000 0.292 286 W C 1.565 178.090 176.519 0.010 0.000 1.213 286 W CA 0.661 58.031 57.345 0.041 0.000 1.283 286 W CB -0.416 29.071 29.460 0.045 0.000 1.119 286 W HN 0.169 nan 8.180 nan 0.000 0.542 287 L N 0.364 121.556 121.223 -0.051 0.000 2.093 287 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 287 L C 2.158 178.894 176.870 -0.223 0.000 1.085 287 L CA 1.519 56.200 54.840 -0.265 0.000 0.755 287 L CB -0.875 41.139 42.059 -0.075 0.000 0.904 287 L HN -0.123 nan 8.230 nan 0.000 0.435 288 D N 0.283 120.626 120.400 -0.095 0.000 2.144 288 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 288 D C 2.216 178.456 176.300 -0.099 0.000 0.984 288 D CA 1.486 55.443 54.000 -0.071 0.000 0.834 288 D CB 0.049 40.842 40.800 -0.012 0.000 0.955 288 D HN 0.310 nan 8.370 nan 0.000 0.465 289 A N 0.982 123.735 122.820 -0.112 0.000 1.929 289 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 289 A C 2.248 179.722 177.584 -0.183 0.000 1.176 289 A CA 1.005 52.985 52.037 -0.095 0.000 0.628 289 A CB -0.667 18.330 19.000 -0.004 0.000 0.816 289 A HN 0.417 nan 8.150 nan 0.000 0.444 290 I N -4.105 116.230 120.570 -0.392 0.000 3.419 290 I HA 0.120 4.289 4.170 -0.001 0.000 0.286 290 I C 1.549 177.490 176.117 -0.293 0.000 1.268 290 I CA 1.175 62.213 61.300 -0.438 0.000 1.414 290 I CB -0.049 37.462 38.000 -0.815 0.000 1.074 290 I HN 0.189 nan 8.210 nan 0.000 0.457 291 E N 1.537 121.596 120.200 -0.236 0.000 2.340 291 E HA 0.307 4.656 4.350 -0.001 0.000 0.194 291 E C 0.926 177.462 176.600 -0.106 0.000 0.996 291 E CA 0.425 56.728 56.400 -0.162 0.000 0.869 291 E CB 0.540 30.152 29.700 -0.145 0.000 0.835 291 E HN 0.693 nan 8.360 nan 0.000 0.493 292 G N 0.000 108.745 108.800 -0.091 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925