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 1lvu_1_D DATA FIRST_RESID 2 DATA SEQUENCE QNGYTYEDYQ DTAKWLLSHT EQRPQVAVIC GSGLGGLVNK LTQAQTFDYS DATA SEQUENCE EIPNFPESTV PGHAGRLVFG ILNGRACVMM QGRFHMYEGY PFWKVTFPVR DATA SEQUENCE VFRLLGVETL VVTNAAGGLN PNFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE EERFGVRFPA MSDAYDRDMR QKAHSTWKQM GEQRELQEGT YVMLGGPNFE DATA SEQUENCE TVAECRLLRN LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE QXXXXHEEVL EAGKQAAQKL EQFVSLLMAS IPV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.772 176.000 -0.379 0.000 1.003 2 Q CA 0.000 55.748 55.803 -0.092 0.000 1.022 2 Q CB 0.000 28.680 28.738 -0.096 0.000 1.108 3 N N 1.318 119.782 118.700 -0.392 0.000 2.294 3 N HA -0.010 4.730 4.740 0.000 0.000 0.263 3 N C 0.820 175.707 175.510 -1.038 0.000 1.281 3 N CA 1.618 54.210 53.050 -0.762 0.000 0.846 3 N CB 1.118 39.531 38.487 -0.124 0.000 1.061 3 N HN 0.842 nan 8.380 nan 0.000 0.478 4 G N 2.502 110.061 108.800 -2.070 0.000 2.939 4 G HA2 -0.033 3.927 3.960 0.000 0.000 0.210 4 G HA3 -0.033 3.927 3.960 0.000 0.000 0.210 4 G C -0.159 174.262 174.900 -0.799 0.000 1.160 4 G CA 0.102 44.337 45.100 -1.441 0.000 0.770 4 G HN 0.550 nan 8.290 nan 0.000 0.543 5 Y N 0.267 120.296 120.300 -0.451 0.000 2.299 5 Y HA 0.529 5.079 4.550 0.000 0.000 0.326 5 Y C 0.893 176.751 175.900 -0.069 0.000 1.164 5 Y CA -0.558 57.402 58.100 -0.234 0.000 1.234 5 Y CB 1.487 39.764 38.460 -0.306 0.000 1.219 5 Y HN -0.127 nan 8.280 nan 0.000 0.497 6 T N 1.294 115.934 114.554 0.144 0.000 2.912 6 T HA 0.088 4.438 4.350 0.000 0.000 0.280 6 T C 0.813 175.734 174.700 0.368 0.000 0.989 6 T CA -0.313 61.912 62.100 0.209 0.000 0.995 6 T CB 0.416 69.356 68.868 0.120 0.000 1.077 6 T HN 0.631 nan 8.240 nan 0.000 0.531 7 Y N 1.494 121.971 120.300 0.295 0.000 2.165 7 Y HA -0.096 4.454 4.550 0.000 0.000 0.286 7 Y C 2.238 178.312 175.900 0.290 0.000 1.155 7 Y CA 2.177 60.481 58.100 0.341 0.000 1.164 7 Y CB -0.049 38.450 38.460 0.064 0.000 0.978 7 Y HN 0.801 nan 8.280 nan 0.000 0.513 8 E N -0.464 119.835 120.200 0.166 0.000 2.338 8 E HA -0.172 4.178 4.350 0.000 0.000 0.197 8 E C 1.525 178.146 176.600 0.034 0.000 1.007 8 E CA 0.807 57.237 56.400 0.051 0.000 0.849 8 E CB -0.047 29.710 29.700 0.094 0.000 0.774 8 E HN 0.579 nan 8.360 nan 0.000 0.506 9 D N 0.118 120.545 120.400 0.045 0.000 2.097 9 D HA -0.143 4.497 4.640 0.000 0.000 0.197 9 D C 1.638 177.950 176.300 0.020 0.000 0.984 9 D CA 1.084 55.088 54.000 0.007 0.000 0.826 9 D CB -0.248 40.541 40.800 -0.018 0.000 0.973 9 D HN 0.263 nan 8.370 nan 0.000 0.460 10 Y N 1.666 122.011 120.300 0.076 0.000 2.165 10 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 10 Y C 2.667 178.505 175.900 -0.103 0.000 1.155 10 Y CA 1.086 59.148 58.100 -0.062 0.000 1.164 10 Y CB -0.521 37.898 38.460 -0.068 0.000 0.978 10 Y HN 0.026 nan 8.280 nan 0.000 0.513 11 Q N -0.103 119.685 119.800 -0.021 0.000 2.084 11 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 11 Q C 1.653 177.677 176.000 0.040 0.000 0.978 11 Q CA 1.503 57.274 55.803 -0.053 0.000 0.844 11 Q CB -0.197 28.464 28.738 -0.127 0.000 0.898 11 Q HN 0.507 nan 8.270 nan 0.000 0.426 12 D N -0.119 120.317 120.400 0.059 0.000 2.117 12 D HA -0.113 4.527 4.640 0.000 0.000 0.197 12 D C 1.843 178.228 176.300 0.140 0.000 0.987 12 D CA 1.441 55.497 54.000 0.093 0.000 0.829 12 D CB -0.206 40.638 40.800 0.073 0.000 0.961 12 D HN 0.192 nan 8.370 nan 0.000 0.460 13 T N 0.761 115.399 114.554 0.141 0.000 2.777 13 T HA -0.061 4.289 4.350 0.000 0.000 0.266 13 T C 2.043 176.865 174.700 0.204 0.000 1.040 13 T CA 1.356 63.563 62.100 0.178 0.000 1.141 13 T CB -0.221 68.806 68.868 0.265 0.000 0.868 13 T HN 0.179 nan 8.240 nan 0.000 0.444 14 A N 1.882 124.791 122.820 0.148 0.000 1.902 14 A HA -0.123 4.197 4.320 0.000 0.000 0.217 14 A C 2.318 179.989 177.584 0.145 0.000 1.181 14 A CA 1.287 53.410 52.037 0.144 0.000 0.623 14 A CB -0.349 18.710 19.000 0.098 0.000 0.818 14 A HN 0.189 nan 8.150 nan 0.000 0.443 15 K N -1.444 119.038 120.400 0.136 0.000 2.057 15 K HA -0.196 4.124 4.320 0.000 0.000 0.207 15 K C 1.721 178.415 176.600 0.157 0.000 1.049 15 K CA 1.398 57.758 56.287 0.121 0.000 0.931 15 K CB -0.498 32.069 32.500 0.111 0.000 0.714 15 K HN 0.770 nan 8.250 nan 0.000 0.440 16 W N 1.732 123.038 121.300 0.009 0.000 2.355 16 W HA -0.163 4.497 4.660 0.000 0.000 0.309 16 W C 1.834 178.315 176.519 -0.063 0.000 1.206 16 W CA 1.345 58.679 57.345 -0.019 0.000 1.284 16 W CB -0.330 29.054 29.460 -0.127 0.000 1.145 16 W HN -0.051 nan 8.180 nan 0.000 0.502 17 L N 0.034 121.366 121.223 0.181 0.000 2.017 17 L HA -0.250 4.091 4.340 0.000 0.000 0.208 17 L C 2.470 179.245 176.870 -0.157 0.000 1.073 17 L CA 1.281 56.072 54.840 -0.080 0.000 0.745 17 L CB -1.046 41.086 42.059 0.121 0.000 0.894 17 L HN 0.037 nan 8.230 nan 0.000 0.432 18 L N -0.463 120.742 121.223 -0.030 0.000 2.265 18 L HA -0.164 4.176 4.340 0.000 0.000 0.215 18 L C 2.638 179.458 176.870 -0.083 0.000 1.117 18 L CA 1.328 56.143 54.840 -0.041 0.000 0.782 18 L CB -0.481 41.589 42.059 0.018 0.000 0.914 18 L HN 0.398 nan 8.230 nan 0.000 0.441 19 S N -2.527 113.118 115.700 -0.092 0.000 2.503 19 S HA -0.063 4.407 4.470 0.000 0.000 0.217 19 S C 1.469 175.886 174.600 -0.305 0.000 0.999 19 S CA 0.091 58.198 58.200 -0.155 0.000 0.914 19 S CB -0.203 62.917 63.200 -0.132 0.000 0.782 19 S HN 0.442 nan 8.310 nan 0.000 0.520 20 H N 0.632 119.438 119.070 -0.441 0.000 2.575 20 H HA 0.445 5.001 4.556 0.000 0.000 0.267 20 H C 0.267 175.509 175.328 -0.144 0.000 0.966 20 H CA 0.634 56.438 56.048 -0.407 0.000 1.165 20 H CB 0.790 30.059 29.762 -0.822 0.000 1.433 20 H HN 0.406 nan 8.280 nan 0.000 0.544 21 T N -1.042 113.445 114.554 -0.112 0.000 2.923 21 T HA 0.190 4.540 4.350 0.000 0.000 0.311 21 T C 0.122 174.738 174.700 -0.139 0.000 1.183 21 T CA -0.583 61.442 62.100 -0.124 0.000 1.020 21 T CB 1.465 70.165 68.868 -0.281 0.000 1.165 21 T HN 0.218 nan 8.240 nan 0.000 0.482 22 E N 1.346 121.489 120.200 -0.096 0.000 2.474 22 E HA 0.124 4.474 4.350 0.000 0.000 0.194 22 E C 0.413 176.992 176.600 -0.036 0.000 1.041 22 E CA 0.035 56.397 56.400 -0.062 0.000 0.874 22 E CB 0.376 30.048 29.700 -0.046 0.000 0.914 22 E HN 0.555 nan 8.360 nan 0.000 0.498 23 Q N 1.077 120.851 119.800 -0.042 0.000 2.392 23 Q HA 0.158 4.498 4.340 0.000 0.000 0.262 23 Q C 0.014 176.059 176.000 0.076 0.000 1.003 23 Q CA 0.373 56.198 55.803 0.036 0.000 0.888 23 Q CB 0.686 29.489 28.738 0.109 0.000 1.260 23 Q HN -0.090 nan 8.270 nan 0.000 0.435 24 R N 2.853 123.415 120.500 0.102 0.000 2.585 24 R HA 0.292 4.632 4.340 0.000 0.000 0.278 24 R C -2.479 173.889 176.300 0.114 0.000 1.663 24 R CA -1.691 54.475 56.100 0.109 0.000 1.592 24 R CB 0.601 30.940 30.300 0.065 0.000 1.200 24 R HN 0.568 nan 8.270 nan 0.000 0.611 25 P HA 0.094 nan 4.420 nan 0.000 0.268 25 P C -0.214 177.111 177.300 0.042 0.000 1.205 25 P CA -0.047 63.101 63.100 0.080 0.000 0.771 25 P CB 1.108 32.836 31.700 0.047 0.000 0.858 26 Q N 0.382 120.192 119.800 0.017 0.000 2.281 26 Q HA 0.261 4.601 4.340 0.000 0.000 0.215 26 Q C 0.353 176.348 176.000 -0.008 0.000 0.867 26 Q CA -0.050 55.762 55.803 0.016 0.000 0.940 26 Q CB 1.044 29.796 28.738 0.024 0.000 1.111 26 Q HN 0.284 nan 8.270 nan 0.000 0.513 27 V N 0.100 119.987 119.914 -0.045 0.000 2.789 27 V HA 0.840 4.960 4.120 0.000 0.000 0.311 27 V C -1.788 174.190 176.094 -0.193 0.000 1.073 27 V CA -0.751 61.502 62.300 -0.078 0.000 0.921 27 V CB 1.815 33.618 31.823 -0.034 0.000 1.009 27 V HN 0.108 nan 8.190 nan 0.000 0.426 28 A N 5.291 127.959 122.820 -0.253 0.000 2.355 28 A HA 0.931 5.251 4.320 0.000 0.000 0.324 28 A C -1.292 176.113 177.584 -0.299 0.000 1.117 28 A CA -0.600 51.166 52.037 -0.452 0.000 0.785 28 A CB 2.055 20.611 19.000 -0.741 0.000 1.254 28 A HN 1.191 nan 8.150 nan 0.000 0.453 29 V N 2.775 122.518 119.914 -0.286 0.000 2.577 29 V HA 0.376 4.496 4.120 0.000 0.000 0.303 29 V C -0.654 175.368 176.094 -0.119 0.000 1.042 29 V CA -0.144 62.047 62.300 -0.182 0.000 0.872 29 V CB 1.609 33.347 31.823 -0.143 0.000 0.998 29 V HN 0.752 nan 8.190 nan 0.000 0.423 30 I N 3.852 124.374 120.570 -0.080 0.000 2.307 30 I HA 0.327 4.497 4.170 0.000 0.000 0.289 30 I C -0.103 175.993 176.117 -0.036 0.000 1.021 30 I CA -0.167 61.113 61.300 -0.033 0.000 1.224 30 I CB 1.053 39.034 38.000 -0.031 0.000 1.376 30 I HN 0.546 nan 8.210 nan 0.000 0.470 31 C N 5.576 124.867 119.300 -0.016 0.000 2.514 31 C HA 0.481 4.941 4.460 0.000 0.000 0.392 31 C C 1.373 176.374 174.990 0.018 0.000 1.294 31 C CA -0.544 58.474 59.018 0.001 0.000 1.957 31 C CB -0.106 27.638 27.740 0.007 0.000 2.541 31 C HN 0.927 nan 8.230 nan 0.000 0.569 32 G N 2.292 111.113 108.800 0.036 0.000 2.553 32 G HA2 0.435 4.395 3.960 0.000 0.000 0.278 32 G HA3 0.435 4.395 3.960 0.000 0.000 0.278 32 G C 0.108 175.062 174.900 0.089 0.000 1.349 32 G CA -0.214 44.928 45.100 0.070 0.000 1.037 32 G HN 0.969 nan 8.290 nan 0.000 0.508 33 S N -1.518 114.255 115.700 0.122 0.000 2.549 33 S HA 0.433 4.903 4.470 0.000 0.000 0.279 33 S C 1.350 176.002 174.600 0.086 0.000 1.321 33 S CA 0.531 58.799 58.200 0.113 0.000 1.054 33 S CB 0.888 64.167 63.200 0.132 0.000 0.899 33 S HN 2.398 nan 8.310 nan 0.000 0.497 34 G N 1.946 110.789 108.800 0.071 0.000 2.205 34 G HA2 -0.207 3.753 3.960 0.000 0.000 0.261 34 G HA3 -0.207 3.753 3.960 0.000 0.000 0.261 34 G C 0.384 175.314 174.900 0.050 0.000 0.980 34 G CA 0.273 45.408 45.100 0.058 0.000 0.632 34 G HN 0.710 nan 8.290 nan 0.000 0.533 35 L N 1.580 122.833 121.223 0.051 0.000 2.700 35 L HA 0.335 4.675 4.340 0.000 0.000 0.234 35 L C 2.507 179.395 176.870 0.031 0.000 1.156 35 L CA 1.241 56.105 54.840 0.040 0.000 0.946 35 L CB -0.596 41.487 42.059 0.041 0.000 1.216 35 L HN 0.302 nan 8.230 nan 0.000 0.493 36 G N 0.144 108.965 108.800 0.036 0.000 2.498 36 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 36 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 36 G C 1.461 176.373 174.900 0.019 0.000 1.119 36 G CA 0.698 45.815 45.100 0.029 0.000 0.766 36 G HN 0.480 nan 8.290 nan 0.000 0.552 37 G N 0.314 109.126 108.800 0.019 0.000 2.598 37 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 37 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 37 G C 1.537 176.441 174.900 0.007 0.000 1.131 37 G CA 0.081 45.189 45.100 0.013 0.000 0.785 37 G HN 0.422 nan 8.290 nan 0.000 0.539 38 L N 1.244 122.470 121.223 0.006 0.000 2.131 38 L HA -0.116 4.224 4.340 0.000 0.000 0.210 38 L C 3.053 179.919 176.870 -0.007 0.000 1.092 38 L CA 1.446 56.285 54.840 -0.001 0.000 0.759 38 L CB -0.186 41.870 42.059 -0.005 0.000 0.903 38 L HN 0.278 nan 8.230 nan 0.000 0.435 39 V N -2.084 117.825 119.914 -0.008 0.000 2.469 39 V HA -0.171 3.949 4.120 0.000 0.000 0.251 39 V C 1.281 177.370 176.094 -0.008 0.000 1.064 39 V CA 0.989 63.282 62.300 -0.012 0.000 1.066 39 V CB -1.061 30.754 31.823 -0.013 0.000 0.667 39 V HN 0.410 nan 8.190 nan 0.000 0.461 40 N N 0.789 119.486 118.700 -0.005 0.000 2.354 40 N HA 0.209 4.949 4.740 0.000 0.000 0.246 40 N C 0.655 176.163 175.510 -0.003 0.000 1.285 40 N CA 0.448 53.496 53.050 -0.004 0.000 0.925 40 N CB 0.530 39.015 38.487 -0.002 0.000 1.174 40 N HN 0.484 nan 8.380 nan 0.000 0.478 41 K N -2.135 118.263 120.400 -0.003 0.000 3.583 41 K HA -0.206 4.114 4.320 0.000 0.000 0.287 41 K C -0.587 176.012 176.600 -0.001 0.000 1.269 41 K CA 0.548 56.834 56.287 -0.002 0.000 0.998 41 K CB -1.163 31.337 32.500 -0.001 0.000 1.284 41 K HN 0.291 nan 8.250 nan 0.000 0.472 42 L N 2.093 123.315 121.223 -0.002 0.000 2.322 42 L HA 0.371 4.711 4.340 0.000 0.000 0.279 42 L C 0.446 177.318 176.870 0.002 0.000 1.036 42 L CA 0.306 55.146 54.840 -0.000 0.000 0.807 42 L CB 1.523 43.581 42.059 -0.002 0.000 1.226 42 L HN 0.214 nan 8.230 nan 0.000 0.433 43 T N 0.523 115.081 114.554 0.006 0.000 2.940 43 T HA 0.420 4.770 4.350 0.000 0.000 0.288 43 T C -0.298 174.409 174.700 0.011 0.000 1.033 43 T CA -0.627 61.476 62.100 0.006 0.000 1.033 43 T CB 1.529 70.400 68.868 0.005 0.000 1.079 43 T HN 0.509 nan 8.240 nan 0.000 0.496 44 Q N -1.183 118.620 119.800 0.006 0.000 2.453 44 Q HA -0.167 4.173 4.340 0.000 0.000 0.294 44 Q C 0.197 176.206 176.000 0.015 0.000 1.295 44 Q CA 0.884 56.691 55.803 0.007 0.000 0.853 44 Q CB -2.493 26.252 28.738 0.013 0.000 1.193 44 Q HN 1.182 nan 8.270 nan 0.000 0.461 45 A N 0.812 123.637 122.820 0.008 0.000 2.401 45 A HA 0.414 4.734 4.320 0.000 0.000 0.259 45 A C 0.311 177.887 177.584 -0.013 0.000 1.103 45 A CA -0.002 52.044 52.037 0.015 0.000 0.789 45 A CB 0.630 19.633 19.000 0.004 0.000 1.035 45 A HN 0.318 nan 8.150 nan 0.000 0.491 46 Q N 1.528 121.327 119.800 -0.001 0.000 2.310 46 Q HA 0.473 4.813 4.340 0.000 0.000 0.270 46 Q C -1.165 174.736 176.000 -0.165 0.000 1.025 46 Q CA -0.377 55.350 55.803 -0.126 0.000 0.772 46 Q CB 1.549 30.194 28.738 -0.156 0.000 1.253 46 Q HN 0.719 nan 8.270 nan 0.000 0.450 47 T N 3.488 117.872 114.554 -0.283 0.000 2.859 47 T HA 0.592 4.942 4.350 0.000 0.000 0.281 47 T C -1.047 173.399 174.700 -0.423 0.000 1.005 47 T CA -0.232 61.736 62.100 -0.219 0.000 1.025 47 T CB 0.452 69.257 68.868 -0.104 0.000 0.977 47 T HN 0.334 nan 8.240 nan 0.000 0.458 48 F N 1.538 121.574 119.950 0.143 0.000 2.507 48 F HA 0.319 4.846 4.527 0.000 0.000 0.328 48 F C 0.292 176.130 175.800 0.063 0.000 1.136 48 F CA -1.261 56.830 58.000 0.151 0.000 0.930 48 F CB 1.358 40.508 39.000 0.251 0.000 1.166 48 F HN 0.414 nan 8.300 nan 0.000 0.436 49 D N 2.461 122.981 120.400 0.200 0.000 2.389 49 D HA -0.015 4.625 4.640 0.000 0.000 0.247 49 D C 0.963 177.362 176.300 0.165 0.000 1.128 49 D CA 0.142 54.191 54.000 0.083 0.000 0.884 49 D CB 0.830 41.676 40.800 0.077 0.000 1.194 49 D HN 0.427 nan 8.370 nan 0.000 0.441 50 Y N 1.273 121.646 120.300 0.121 0.000 2.193 50 Y HA -0.266 4.284 4.550 0.000 0.000 0.285 50 Y C 2.666 178.638 175.900 0.120 0.000 1.166 50 Y CA 1.171 59.362 58.100 0.153 0.000 1.181 50 Y CB -1.191 37.522 38.460 0.421 0.000 0.976 50 Y HN 0.391 nan 8.280 nan 0.000 0.520 51 S N 0.303 116.170 115.700 0.278 0.000 2.419 51 S HA -0.242 4.228 4.470 0.000 0.000 0.235 51 S C 1.541 176.178 174.600 0.061 0.000 1.019 51 S CA 1.463 59.758 58.200 0.159 0.000 0.982 51 S CB -0.653 62.626 63.200 0.132 0.000 0.789 51 S HN 0.783 nan 8.310 nan 0.000 0.490 52 E N 0.714 120.937 120.200 0.039 0.000 2.447 52 E HA 0.210 4.560 4.350 0.000 0.000 0.195 52 E C 0.238 176.621 176.600 -0.362 0.000 1.028 52 E CA -0.181 56.189 56.400 -0.050 0.000 0.876 52 E CB -0.282 29.478 29.700 0.100 0.000 0.885 52 E HN 0.553 nan 8.360 nan 0.000 0.500 53 I N 3.259 123.600 120.570 -0.382 0.000 2.396 53 I HA 0.177 4.347 4.170 0.000 0.000 0.289 53 I C -2.173 173.660 176.117 -0.473 0.000 1.056 53 I CA -2.478 58.385 61.300 -0.729 0.000 1.365 53 I CB 0.558 38.179 38.000 -0.630 0.000 1.407 53 I HN -0.195 nan 8.210 nan 0.000 0.509 54 P HA 0.000 nan 4.420 nan 0.000 0.262 54 P C -0.047 177.185 177.300 -0.113 0.000 1.182 54 P CA 0.453 63.338 63.100 -0.358 0.000 0.761 54 P CB 0.251 31.699 31.700 -0.421 0.000 0.795 55 N N -0.717 117.913 118.700 -0.117 0.000 2.936 55 N HA -0.222 4.519 4.740 0.000 0.000 0.236 55 N C -0.244 175.038 175.510 -0.381 0.000 0.930 55 N CA 0.959 53.879 53.050 -0.217 0.000 0.966 55 N CB -1.825 36.480 38.487 -0.302 0.000 1.090 55 N HN 0.346 nan 8.380 nan 0.000 0.592 56 F N 2.058 121.846 119.950 -0.271 0.000 2.396 56 F HA 0.374 4.901 4.527 0.000 0.000 0.343 56 F C -1.580 174.059 175.800 -0.268 0.000 1.104 56 F CA -1.723 56.165 58.000 -0.188 0.000 1.161 56 F CB 0.747 39.735 39.000 -0.019 0.000 1.146 56 F HN -0.176 nan 8.300 nan 0.000 0.522 57 P HA 0.122 nan 4.420 nan 0.000 0.272 57 P C -1.361 175.771 177.300 -0.280 0.000 1.230 57 P CA -0.177 62.536 63.100 -0.644 0.000 0.788 57 P CB 0.543 31.318 31.700 -1.541 0.000 0.949 58 E N 0.048 120.222 120.200 -0.044 0.000 2.227 58 E HA 0.335 4.685 4.350 0.000 0.000 0.268 58 E C -0.350 176.510 176.600 0.434 0.000 0.907 58 E CA -0.735 55.826 56.400 0.269 0.000 0.786 58 E CB 1.258 31.076 29.700 0.198 0.000 1.191 58 E HN 0.337 nan 8.360 nan 0.000 0.411 59 S N 0.831 116.874 115.700 0.572 0.000 2.560 59 S HA -0.031 4.439 4.470 0.000 0.000 0.276 59 S C 0.823 175.664 174.600 0.401 0.000 1.350 59 S CA 0.040 58.568 58.200 0.547 0.000 1.024 59 S CB 0.682 64.134 63.200 0.419 0.000 0.864 59 S HN 0.561 nan 8.310 nan 0.000 0.536 60 T N 0.518 115.297 114.554 0.375 0.000 3.071 60 T HA 0.058 4.408 4.350 0.000 0.000 0.239 60 T C 0.723 175.533 174.700 0.184 0.000 0.997 60 T CA 0.380 62.613 62.100 0.221 0.000 1.134 60 T CB -0.119 68.839 68.868 0.151 0.000 0.928 60 T HN 0.657 nan 8.240 nan 0.000 0.453 61 V N 2.469 122.508 119.914 0.208 0.000 2.452 61 V HA 0.230 4.350 4.120 0.000 0.000 0.286 61 V C -2.765 173.464 176.094 0.225 0.000 0.995 61 V CA -2.202 60.203 62.300 0.175 0.000 1.116 61 V CB -0.683 31.208 31.823 0.113 0.000 0.954 61 V HN 0.084 nan 8.190 nan 0.000 0.473 62 P HA 0.268 nan 4.420 nan 0.000 0.265 62 P C 1.163 178.598 177.300 0.226 0.000 1.187 62 P CA 1.682 64.882 63.100 0.167 0.000 0.766 62 P CB 0.726 32.495 31.700 0.115 0.000 0.820 63 G N 2.001 110.866 108.800 0.108 0.000 2.184 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 63 G C 0.189 174.934 174.900 -0.257 0.000 0.975 63 G CA 0.150 45.220 45.100 -0.049 0.000 0.642 63 G HN 0.702 nan 8.290 nan 0.000 0.536 64 H N 0.085 119.195 119.070 0.066 0.000 2.674 64 H HA 0.636 5.192 4.556 0.000 0.000 0.235 64 H C 0.846 176.218 175.328 0.073 0.000 1.330 64 H CA -0.048 56.039 56.048 0.064 0.000 1.052 64 H CB 0.352 30.161 29.762 0.078 0.000 1.954 64 H HN 0.653 nan 8.280 nan 0.000 0.566 65 A N 1.156 124.046 122.820 0.117 0.000 2.545 65 A HA 0.410 4.730 4.320 0.000 0.000 0.253 65 A C 1.291 178.881 177.584 0.010 0.000 1.074 65 A CA 0.434 52.536 52.037 0.110 0.000 0.760 65 A CB -0.207 18.840 19.000 0.078 0.000 1.005 65 A HN 0.580 nan 8.150 nan 0.000 0.506 66 G N 2.059 110.847 108.800 -0.020 0.000 2.667 66 G HA2 0.494 4.454 3.960 0.000 0.000 0.250 66 G HA3 0.494 4.454 3.960 0.000 0.000 0.250 66 G C 0.044 174.349 174.900 -0.992 0.000 1.212 66 G CA -0.570 44.249 45.100 -0.469 0.000 0.874 66 G HN 0.883 nan 8.290 nan 0.000 0.561 67 R N -0.864 118.985 120.500 -1.086 0.000 2.698 67 R HA 0.397 4.737 4.340 0.000 0.000 0.275 67 R C -1.658 174.445 176.300 -0.328 0.000 1.001 67 R CA -0.957 54.766 56.100 -0.630 0.000 0.896 67 R CB 2.094 32.257 30.300 -0.228 0.000 1.218 67 R HN 0.365 nan 8.270 nan 0.000 0.462 68 L N 2.552 123.819 121.223 0.072 0.000 2.272 68 L HA 0.461 4.801 4.340 0.000 0.000 0.289 68 L C -1.155 175.844 176.870 0.215 0.000 1.032 68 L CA -0.448 54.561 54.840 0.282 0.000 0.810 68 L CB 1.844 44.136 42.059 0.388 0.000 1.205 68 L HN 0.396 nan 8.230 nan 0.000 0.422 69 V N 5.637 125.587 119.914 0.061 0.000 2.409 69 V HA 0.443 4.563 4.120 0.000 0.000 0.291 69 V C -0.500 175.585 176.094 -0.014 0.000 1.020 69 V CA -0.537 61.808 62.300 0.074 0.000 0.848 69 V CB 1.253 33.084 31.823 0.015 0.000 0.990 69 V HN 0.450 nan 8.190 nan 0.000 0.430 70 F N 2.887 122.878 119.950 0.067 0.000 2.408 70 F HA 0.862 5.389 4.527 0.000 0.000 0.344 70 F C 0.889 176.696 175.800 0.013 0.000 1.112 70 F CA -0.060 57.973 58.000 0.055 0.000 1.096 70 F CB 1.864 40.932 39.000 0.114 0.000 1.129 70 F HN 0.705 nan 8.300 nan 0.000 0.486 71 G N 2.674 111.558 108.800 0.140 0.000 2.495 71 G HA2 0.501 4.461 3.960 0.000 0.000 0.294 71 G HA3 0.501 4.461 3.960 0.000 0.000 0.294 71 G C -2.079 172.849 174.900 0.047 0.000 1.397 71 G CA -0.854 44.294 45.100 0.080 0.000 0.790 71 G HN 0.262 nan 8.290 nan 0.000 0.486 72 I N 1.694 122.283 120.570 0.032 0.000 2.336 72 I HA 0.387 4.557 4.170 0.000 0.000 0.292 72 I C 0.924 177.048 176.117 0.011 0.000 0.991 72 I CA -0.338 60.974 61.300 0.022 0.000 1.227 72 I CB 1.206 39.218 38.000 0.021 0.000 1.366 72 I HN 0.509 nan 8.210 nan 0.000 0.466 73 L N 5.122 126.349 121.223 0.007 0.000 2.208 73 L HA 0.128 4.468 4.340 0.000 0.000 0.196 73 L C 0.858 177.733 176.870 0.008 0.000 1.130 73 L CA 0.828 55.670 54.840 0.004 0.000 0.791 73 L CB 0.238 42.296 42.059 -0.002 0.000 0.969 73 L HN 0.665 nan 8.230 nan 0.000 0.468 74 N N -0.299 118.408 118.700 0.012 0.000 2.696 74 N HA 0.221 4.961 4.740 0.000 0.000 0.308 74 N C 0.275 175.794 175.510 0.015 0.000 1.915 74 N CA 0.527 53.585 53.050 0.014 0.000 0.906 74 N CB 0.650 39.148 38.487 0.020 0.000 1.284 74 N HN 0.471 nan 8.380 nan 0.000 0.488 75 G N 1.037 109.845 108.800 0.013 0.000 2.205 75 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 75 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 75 G C 0.179 175.088 174.900 0.016 0.000 0.980 75 G CA 0.406 45.514 45.100 0.014 0.000 0.632 75 G HN 0.652 nan 8.290 nan 0.000 0.533 76 R N 1.063 121.573 120.500 0.017 0.000 2.294 76 R HA 0.741 5.081 4.340 0.000 0.000 0.319 76 R C 0.440 176.750 176.300 0.017 0.000 0.984 76 R CA 0.283 56.394 56.100 0.018 0.000 0.861 76 R CB 0.854 31.166 30.300 0.020 0.000 1.104 76 R HN 0.831 nan 8.270 nan 0.000 0.451 77 A N 3.939 126.774 122.820 0.024 0.000 2.450 77 A HA 0.444 4.764 4.320 0.000 0.000 0.255 77 A C -0.025 177.567 177.584 0.013 0.000 1.096 77 A CA -0.007 52.051 52.037 0.034 0.000 0.778 77 A CB -0.625 18.407 19.000 0.054 0.000 1.031 77 A HN 1.022 nan 8.150 nan 0.000 0.494 78 C N 0.544 119.841 119.300 -0.004 0.000 3.323 78 C HA 0.857 5.317 4.460 0.000 0.000 0.324 78 C C -0.569 174.319 174.990 -0.170 0.000 1.428 78 C CA -0.653 58.314 59.018 -0.085 0.000 1.368 78 C CB 0.968 28.649 27.740 -0.098 0.000 1.731 78 C HN 1.331 nan 8.230 nan 0.000 0.455 79 V N 1.996 121.690 119.914 -0.367 0.000 2.588 79 V HA 0.730 4.850 4.120 0.000 0.000 0.304 79 V C -0.782 175.006 176.094 -0.511 0.000 1.042 79 V CA -0.396 61.514 62.300 -0.649 0.000 0.877 79 V CB 1.717 32.901 31.823 -1.065 0.000 0.996 79 V HN 0.988 nan 8.190 nan 0.000 0.425 80 M N 6.762 126.160 119.600 -0.336 0.000 2.535 80 M HA 0.576 5.056 4.480 0.000 0.000 0.314 80 M C -0.762 175.513 176.300 -0.042 0.000 1.153 80 M CA -0.525 54.666 55.300 -0.182 0.000 0.924 80 M CB 2.454 34.990 32.600 -0.106 0.000 1.710 80 M HN 0.467 nan 8.290 nan 0.000 0.451 81 M N 2.427 122.052 119.600 0.042 0.000 2.080 81 M HA 0.251 4.731 4.480 0.000 0.000 0.350 81 M C -0.450 175.915 176.300 0.108 0.000 1.173 81 M CA -0.165 55.256 55.300 0.202 0.000 1.052 81 M CB 1.131 33.860 32.600 0.216 0.000 1.577 81 M HN 0.566 nan 8.290 nan 0.000 0.455 82 Q N 3.362 123.208 119.800 0.077 0.000 2.430 82 Q HA 0.529 4.869 4.340 0.000 0.000 0.245 82 Q C -0.367 175.632 176.000 -0.002 0.000 1.021 82 Q CA -0.194 55.611 55.803 0.004 0.000 0.867 82 Q CB 0.983 29.695 28.738 -0.045 0.000 1.210 82 Q HN 0.943 nan 8.270 nan 0.000 0.487 83 G N 3.047 111.870 108.800 0.039 0.000 2.907 83 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 83 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 83 G C -0.984 173.895 174.900 -0.034 0.000 1.115 83 G CA -0.346 44.783 45.100 0.048 0.000 0.760 83 G HN 0.829 nan 8.290 nan 0.000 0.620 84 R N -0.131 120.250 120.500 -0.199 0.000 2.987 84 R HA 0.923 5.263 4.340 0.000 0.000 0.248 84 R C -1.007 174.826 176.300 -0.780 0.000 1.264 84 R CA -1.175 54.566 56.100 -0.598 0.000 1.026 84 R CB 0.922 30.970 30.300 -0.419 0.000 1.286 84 R HN 0.484 nan 8.270 nan 0.000 0.483 85 F N 0.093 119.780 119.950 -0.438 0.000 2.480 85 F HA 0.522 5.049 4.527 0.000 0.000 0.329 85 F C 0.219 175.688 175.800 -0.552 0.000 1.091 85 F CA -0.634 57.062 58.000 -0.506 0.000 0.972 85 F CB 1.578 40.064 39.000 -0.856 0.000 1.150 85 F HN 0.264 nan 8.300 nan 0.000 0.467 86 H N 3.196 122.328 119.070 0.103 0.000 2.690 86 H HA 0.251 4.807 4.556 0.000 0.000 0.368 86 H C 0.877 176.134 175.328 -0.119 0.000 1.150 86 H CA -0.670 55.278 56.048 -0.167 0.000 1.174 86 H CB 2.526 31.754 29.762 -0.891 0.000 1.684 86 H HN 0.806 nan 8.280 nan 0.000 0.538 87 M N 2.552 122.186 119.600 0.057 0.000 2.149 87 M HA -0.222 4.258 4.480 0.000 0.000 0.261 87 M C 1.521 177.788 176.300 -0.055 0.000 1.064 87 M CA 1.920 57.175 55.300 -0.074 0.000 1.102 87 M CB -0.297 32.223 32.600 -0.134 0.000 1.369 87 M HN 0.668 nan 8.290 nan 0.000 0.408 88 Y N 0.060 120.420 120.300 0.101 0.000 2.569 88 Y HA 0.018 4.568 4.550 0.000 0.000 0.293 88 Y C 1.345 177.249 175.900 0.006 0.000 1.144 88 Y CA 1.130 59.254 58.100 0.040 0.000 1.321 88 Y CB -1.391 37.098 38.460 0.048 0.000 0.982 88 Y HN 0.427 nan 8.280 nan 0.000 0.558 89 E N 0.069 120.206 120.200 -0.105 0.000 2.442 89 E HA 0.204 4.554 4.350 0.000 0.000 0.195 89 E C 1.568 177.977 176.600 -0.318 0.000 1.030 89 E CA 0.520 56.849 56.400 -0.118 0.000 0.869 89 E CB 0.006 29.622 29.700 -0.140 0.000 0.857 89 E HN 0.716 nan 8.360 nan 0.000 0.505 90 G N 0.542 109.164 108.800 -0.296 0.000 2.192 90 G HA2 -0.212 3.748 3.960 0.000 0.000 0.193 90 G HA3 -0.212 3.748 3.960 0.000 0.000 0.193 90 G C -0.344 174.324 174.900 -0.386 0.000 0.999 90 G CA -0.552 44.352 45.100 -0.327 0.000 0.659 90 G HN 0.133 nan 8.290 nan 0.000 0.503 91 Y N 2.544 122.694 120.300 -0.250 0.000 2.335 91 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 91 Y C -1.266 174.358 175.900 -0.461 0.000 1.094 91 Y CA -2.062 55.816 58.100 -0.371 0.000 1.253 91 Y CB 0.655 38.911 38.460 -0.340 0.000 1.203 91 Y HN 0.031 nan 8.280 nan 0.000 0.508 92 P HA 0.064 nan 4.420 nan 0.000 0.276 92 P C 0.270 177.301 177.300 -0.448 0.000 1.252 92 P CA -0.247 62.535 63.100 -0.531 0.000 0.802 92 P CB 0.837 32.148 31.700 -0.649 0.000 1.035 93 F N -0.137 119.723 119.950 -0.150 0.000 2.269 93 F HA -0.104 4.423 4.527 0.000 0.000 0.301 93 F C 2.323 178.110 175.800 -0.022 0.000 1.082 93 F CA 0.800 58.759 58.000 -0.069 0.000 1.360 93 F CB -1.279 37.728 39.000 0.012 0.000 1.041 93 F HN 0.490 nan 8.300 nan 0.000 0.512 94 W N 0.389 121.800 121.300 0.186 0.000 2.525 94 W HA -0.045 4.615 4.660 0.000 0.000 0.259 94 W C 1.341 177.992 176.519 0.220 0.000 1.253 94 W CA 0.687 58.142 57.345 0.182 0.000 1.262 94 W CB -1.063 28.488 29.460 0.153 0.000 1.122 94 W HN 0.106 nan 8.180 nan 0.000 0.607 95 K N 0.720 120.950 120.400 -0.283 0.000 2.168 95 K HA -0.002 4.318 4.320 0.000 0.000 0.201 95 K C 2.208 178.621 176.600 -0.311 0.000 1.049 95 K CA 0.719 56.816 56.287 -0.316 0.000 0.974 95 K CB -0.168 31.892 32.500 -0.733 0.000 0.792 95 K HN -0.097 nan 8.250 nan 0.000 0.463 96 V N 1.934 121.711 119.914 -0.229 0.000 2.332 96 V HA -0.249 3.871 4.120 0.000 0.000 0.248 96 V C 2.275 178.357 176.094 -0.020 0.000 1.055 96 V CA 2.483 64.724 62.300 -0.099 0.000 1.038 96 V CB -0.735 31.148 31.823 0.100 0.000 0.651 96 V HN 0.537 nan 8.190 nan 0.000 0.450 97 T N -3.239 111.317 114.554 0.004 0.000 3.107 97 T HA 0.004 4.354 4.350 0.000 0.000 0.249 97 T C 1.536 176.176 174.700 -0.100 0.000 1.096 97 T CA 0.181 62.250 62.100 -0.052 0.000 1.012 97 T CB -0.411 68.435 68.868 -0.037 0.000 0.977 97 T HN 0.318 nan 8.240 nan 0.000 0.527 98 F N 3.929 123.743 119.950 -0.226 0.000 2.087 98 F HA 0.005 4.532 4.527 0.000 0.000 0.299 98 F C -1.081 174.437 175.800 -0.470 0.000 1.100 98 F CA 0.984 58.788 58.000 -0.327 0.000 1.226 98 F CB -1.256 37.391 39.000 -0.588 0.000 0.983 98 F HN 0.188 nan 8.300 nan 0.000 0.479 99 P HA -0.171 nan 4.420 nan 0.000 0.218 99 P C 2.047 178.560 177.300 -1.312 0.000 1.148 99 P CA 1.879 64.343 63.100 -1.060 0.000 0.822 99 P CB -0.114 31.127 31.700 -0.765 0.000 0.784 100 V N -0.156 119.306 119.914 -0.753 0.000 2.343 100 V HA -0.245 3.875 4.120 0.000 0.000 0.247 100 V C 2.412 178.247 176.094 -0.432 0.000 1.051 100 V CA 1.833 63.858 62.300 -0.458 0.000 1.036 100 V CB -0.994 30.687 31.823 -0.237 0.000 0.654 100 V HN 0.096 nan 8.190 nan 0.000 0.451 101 R N -0.541 119.613 120.500 -0.576 0.000 2.115 101 R HA -0.057 4.283 4.340 0.000 0.000 0.226 101 R C 2.245 178.300 176.300 -0.410 0.000 1.100 101 R CA 1.026 56.729 56.100 -0.661 0.000 0.980 101 R CB -0.415 29.118 30.300 -1.279 0.000 0.875 101 R HN 0.399 nan 8.270 nan 0.000 0.445 102 V N 0.750 120.353 119.914 -0.519 0.000 2.343 102 V HA -0.242 3.878 4.120 0.000 0.000 0.247 102 V C 1.950 178.021 176.094 -0.038 0.000 1.051 102 V CA 1.682 63.799 62.300 -0.305 0.000 1.036 102 V CB -0.516 31.058 31.823 -0.415 0.000 0.654 102 V HN 0.133 nan 8.190 nan 0.000 0.451 103 F N 0.823 120.732 119.950 -0.069 0.000 2.126 103 F HA -0.164 4.363 4.527 0.000 0.000 0.299 103 F C 2.549 178.344 175.800 -0.007 0.000 1.096 103 F CA 1.790 59.777 58.000 -0.021 0.000 1.255 103 F CB -1.151 37.818 39.000 -0.052 0.000 0.997 103 F HN 0.115 nan 8.300 nan 0.000 0.479 104 R N 0.959 121.547 120.500 0.146 0.000 2.083 104 R HA -0.139 4.201 4.340 0.000 0.000 0.237 104 R C 1.990 178.361 176.300 0.119 0.000 1.137 104 R CA 1.492 57.655 56.100 0.105 0.000 0.951 104 R CB -0.864 29.476 30.300 0.066 0.000 0.851 104 R HN 0.350 nan 8.270 nan 0.000 0.434 105 L N 0.273 121.566 121.223 0.117 0.000 2.275 105 L HA -0.074 4.266 4.340 0.000 0.000 0.215 105 L C 1.993 178.930 176.870 0.113 0.000 1.119 105 L CA 0.705 55.609 54.840 0.107 0.000 0.790 105 L CB -0.264 41.841 42.059 0.076 0.000 0.919 105 L HN 0.283 nan 8.230 nan 0.000 0.443 106 L N -0.663 120.650 121.223 0.151 0.000 2.395 106 L HA 0.056 4.396 4.340 0.000 0.000 0.218 106 L C 1.522 178.472 176.870 0.134 0.000 1.130 106 L CA 0.836 55.778 54.840 0.171 0.000 0.826 106 L CB -0.270 41.946 42.059 0.262 0.000 0.941 106 L HN 0.498 nan 8.230 nan 0.000 0.451 107 G N -0.630 108.239 108.800 0.115 0.000 2.192 107 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 107 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 107 G C 0.189 175.134 174.900 0.074 0.000 0.999 107 G CA -0.200 44.952 45.100 0.085 0.000 0.659 107 G HN 0.018 nan 8.290 nan 0.000 0.503 108 V N 0.881 120.846 119.914 0.085 0.000 2.740 108 V HA 0.302 4.422 4.120 0.000 0.000 0.303 108 V C 1.257 177.379 176.094 0.046 0.000 1.054 108 V CA 1.263 63.593 62.300 0.049 0.000 1.106 108 V CB 1.367 33.210 31.823 0.034 0.000 0.957 108 V HN 0.492 nan 8.190 nan 0.000 0.486 109 E N 1.184 121.402 120.200 0.029 0.000 2.541 109 E HA 0.159 4.509 4.350 0.000 0.000 0.219 109 E C -0.100 176.516 176.600 0.027 0.000 0.922 109 E CA 0.128 56.546 56.400 0.029 0.000 1.095 109 E CB 1.063 30.780 29.700 0.028 0.000 1.112 109 E HN 0.718 nan 8.360 nan 0.000 0.516 110 T N 1.448 116.016 114.554 0.023 0.000 2.886 110 T HA 0.445 4.796 4.350 0.000 0.000 0.292 110 T C -1.379 173.310 174.700 -0.019 0.000 1.012 110 T CA -0.600 61.520 62.100 0.034 0.000 0.982 110 T CB 2.049 70.974 68.868 0.095 0.000 1.018 110 T HN -0.069 nan 8.240 nan 0.000 0.451 111 L N 4.134 125.330 121.223 -0.046 0.000 2.313 111 L HA 0.784 5.124 4.340 0.000 0.000 0.283 111 L C -1.179 175.539 176.870 -0.252 0.000 1.013 111 L CA -0.542 54.231 54.840 -0.112 0.000 0.816 111 L CB 1.411 43.431 42.059 -0.065 0.000 1.236 111 L HN 0.460 nan 8.230 nan 0.000 0.419 112 V N 5.826 125.538 119.914 -0.337 0.000 2.384 112 V HA 0.555 4.675 4.120 0.000 0.000 0.287 112 V C -0.334 175.566 176.094 -0.322 0.000 1.020 112 V CA -0.596 61.360 62.300 -0.573 0.000 0.850 112 V CB 1.668 33.144 31.823 -0.578 0.000 0.987 112 V HN 0.643 nan 8.190 nan 0.000 0.436 113 V N 2.362 122.099 119.914 -0.295 0.000 2.459 113 V HA 0.986 5.106 4.120 0.000 0.000 0.295 113 V C -0.062 175.965 176.094 -0.112 0.000 1.029 113 V CA -0.231 61.969 62.300 -0.166 0.000 0.874 113 V CB 1.545 33.285 31.823 -0.138 0.000 0.985 113 V HN 0.940 nan 8.190 nan 0.000 0.438 114 T N 1.597 116.117 114.554 -0.056 0.000 2.906 114 T HA 0.751 5.101 4.350 0.000 0.000 0.295 114 T C -0.764 173.936 174.700 0.000 0.000 1.075 114 T CA -0.503 61.604 62.100 0.012 0.000 1.005 114 T CB 2.098 71.000 68.868 0.056 0.000 1.136 114 T HN 1.323 nan 8.240 nan 0.000 0.498 115 N N -0.303 118.416 118.700 0.032 0.000 3.046 115 N HA 0.519 5.259 4.740 0.000 0.000 0.243 115 N C -1.628 173.947 175.510 0.108 0.000 1.452 115 N CA -1.325 51.766 53.050 0.067 0.000 0.882 115 N CB 1.535 40.045 38.487 0.038 0.000 1.425 115 N HN 0.960 nan 8.380 nan 0.000 0.517 116 A N -0.063 122.840 122.820 0.139 0.000 2.305 116 A HA 0.885 5.205 4.320 0.000 0.000 0.322 116 A C -0.585 177.097 177.584 0.164 0.000 1.187 116 A CA -0.232 51.886 52.037 0.135 0.000 0.825 116 A CB 1.023 20.100 19.000 0.128 0.000 1.164 116 A HN 0.982 nan 8.150 nan 0.000 0.498 117 A N 1.075 123.982 122.820 0.146 0.000 2.566 117 A HA 0.838 5.158 4.320 0.000 0.000 0.292 117 A C 0.106 177.731 177.584 0.068 0.000 1.112 117 A CA -0.125 51.989 52.037 0.128 0.000 0.707 117 A CB 1.166 20.303 19.000 0.227 0.000 1.302 117 A HN 1.848 nan 8.150 nan 0.000 0.409 118 G N -0.226 108.565 108.800 -0.016 0.000 2.372 118 G HA2 0.525 4.485 3.960 0.000 0.000 0.283 118 G HA3 0.525 4.485 3.960 0.000 0.000 0.283 118 G C 0.309 175.230 174.900 0.035 0.000 1.177 118 G CA 0.210 45.298 45.100 -0.021 0.000 0.842 118 G HN 1.233 nan 8.290 nan 0.000 0.503 119 G N 0.404 109.261 108.800 0.094 0.000 2.370 119 G HA2 0.416 4.376 3.960 0.000 0.000 0.272 119 G HA3 0.416 4.376 3.960 0.000 0.000 0.272 119 G C 0.360 175.267 174.900 0.012 0.000 1.208 119 G CA -0.383 44.816 45.100 0.164 0.000 0.856 119 G HN 0.396 nan 8.290 nan 0.000 0.500 120 L N 1.906 123.074 121.223 -0.091 0.000 2.467 120 L HA 0.232 4.572 4.340 0.000 0.000 0.213 120 L C 1.403 178.114 176.870 -0.265 0.000 1.053 120 L CA 0.057 54.803 54.840 -0.158 0.000 0.847 120 L CB -0.684 41.283 42.059 -0.153 0.000 1.075 120 L HN 0.521 nan 8.230 nan 0.000 0.479 121 N N 1.801 120.174 118.700 -0.545 0.000 2.492 121 N HA -0.006 4.734 4.740 0.000 0.000 0.262 121 N C -1.722 173.536 175.510 -0.420 0.000 1.202 121 N CA -0.775 51.859 53.050 -0.693 0.000 0.926 121 N CB 1.591 39.146 38.487 -1.552 0.000 1.078 121 N HN 0.030 nan 8.380 nan 0.000 0.454 122 P HA -0.064 nan 4.420 nan 0.000 0.221 122 P C 0.411 177.700 177.300 -0.018 0.000 1.150 122 P CA 0.953 63.996 63.100 -0.094 0.000 0.800 122 P CB 0.442 32.099 31.700 -0.071 0.000 0.787 123 N N -0.770 117.927 118.700 -0.005 0.000 2.457 123 N HA -0.008 4.732 4.740 0.000 0.000 0.180 123 N C 0.478 176.172 175.510 0.307 0.000 1.050 123 N CA 0.494 53.623 53.050 0.132 0.000 0.906 123 N CB -0.284 38.295 38.487 0.152 0.000 0.968 123 N HN 0.114 nan 8.380 nan 0.000 0.445 124 F N 1.922 121.873 119.950 0.001 0.000 2.471 124 F HA 0.216 4.743 4.527 0.000 0.000 0.353 124 F C 1.082 176.888 175.800 0.010 0.000 1.113 124 F CA -0.377 57.626 58.000 0.004 0.000 1.262 124 F CB 0.424 39.425 39.000 0.002 0.000 1.146 124 F HN -0.202 nan 8.300 nan 0.000 0.578 125 E N 0.755 121.056 120.200 0.168 0.000 2.369 125 E HA 0.336 4.687 4.350 0.000 0.000 0.270 125 E C -1.069 175.571 176.600 0.066 0.000 0.909 125 E CA -0.984 55.475 56.400 0.100 0.000 0.775 125 E CB 2.648 32.389 29.700 0.069 0.000 1.270 125 E HN 0.149 nan 8.360 nan 0.000 0.445 126 V N 1.354 121.305 119.914 0.061 0.000 2.557 126 V HA 0.256 4.376 4.120 0.000 0.000 0.301 126 V C 1.413 177.525 176.094 0.030 0.000 1.026 126 V CA 1.963 64.292 62.300 0.048 0.000 1.137 126 V CB 0.204 32.054 31.823 0.045 0.000 0.917 126 V HN 1.023 nan 8.190 nan 0.000 0.484 127 G N 3.645 112.458 108.800 0.022 0.000 2.218 127 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 127 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 127 G C 0.003 174.906 174.900 0.005 0.000 0.994 127 G CA -0.047 45.065 45.100 0.020 0.000 0.637 127 G HN 0.633 nan 8.290 nan 0.000 0.505 128 D N 0.278 120.653 120.400 -0.042 0.000 2.362 128 D HA 0.507 5.147 4.640 0.000 0.000 0.242 128 D C 0.595 176.800 176.300 -0.160 0.000 1.132 128 D CA 0.357 54.276 54.000 -0.133 0.000 0.907 128 D CB 0.957 41.590 40.800 -0.279 0.000 1.195 128 D HN 0.295 nan 8.370 nan 0.000 0.429 129 I N 1.987 122.417 120.570 -0.232 0.000 2.389 129 I HA 0.227 4.397 4.170 0.000 0.000 0.288 129 I C -0.025 175.933 176.117 -0.266 0.000 0.999 129 I CA -0.427 60.762 61.300 -0.184 0.000 1.129 129 I CB 1.567 39.467 38.000 -0.167 0.000 1.288 129 I HN 0.080 nan 8.210 nan 0.000 0.444 130 M N 7.697 127.207 119.600 -0.150 0.000 2.101 130 M HA 0.372 4.852 4.480 0.000 0.000 0.340 130 M C -1.171 175.149 176.300 0.034 0.000 1.057 130 M CA -1.054 54.156 55.300 -0.151 0.000 0.984 130 M CB 1.407 33.891 32.600 -0.192 0.000 1.560 130 M HN 0.465 nan 8.290 nan 0.000 0.435 131 L N 6.855 128.095 121.223 0.028 0.000 2.455 131 L HA 0.286 4.626 4.340 0.000 0.000 0.272 131 L C -0.891 175.867 176.870 -0.187 0.000 1.174 131 L CA 0.600 55.390 54.840 -0.082 0.000 0.869 131 L CB 0.228 42.227 42.059 -0.099 0.000 1.130 131 L HN 0.641 nan 8.230 nan 0.000 0.474 132 I N 6.497 126.857 120.570 -0.351 0.000 2.363 132 I HA 0.149 4.319 4.170 0.000 0.000 0.292 132 I C 1.261 177.047 176.117 -0.552 0.000 1.075 132 I CA 0.123 61.154 61.300 -0.449 0.000 1.333 132 I CB 0.438 38.054 38.000 -0.641 0.000 1.415 132 I HN 0.773 nan 8.210 nan 0.000 0.502 133 R N 3.408 123.692 120.500 -0.360 0.000 2.237 133 R HA 0.106 4.446 4.340 0.000 0.000 0.195 133 R C -0.000 176.166 176.300 -0.223 0.000 0.956 133 R CA 0.574 56.547 56.100 -0.211 0.000 1.029 133 R CB 0.466 30.731 30.300 -0.058 0.000 0.972 133 R HN 0.707 nan 8.270 nan 0.000 0.493 134 D N -1.320 118.871 120.400 -0.347 0.000 2.738 134 D HA 0.133 4.773 4.640 0.000 0.000 0.308 134 D C -1.701 174.557 176.300 -0.070 0.000 1.311 134 D CA -0.451 53.465 54.000 -0.140 0.000 0.799 134 D CB 1.164 41.952 40.800 -0.020 0.000 1.332 134 D HN 0.296 nan 8.370 nan 0.000 0.441 135 H N -1.197 117.947 119.070 0.122 0.000 3.008 135 H HA 0.670 5.226 4.556 0.000 0.000 0.354 135 H C -1.094 174.287 175.328 0.088 0.000 1.252 135 H CA -0.970 55.159 56.048 0.136 0.000 1.117 135 H CB 1.274 31.184 29.762 0.247 0.000 1.857 135 H HN 0.248 nan 8.280 nan 0.000 0.547 136 I N 1.899 122.639 120.570 0.284 0.000 2.410 136 I HA 0.138 4.308 4.170 0.000 0.000 0.286 136 I C -0.290 175.761 176.117 -0.110 0.000 1.009 136 I CA -0.395 60.961 61.300 0.093 0.000 1.111 136 I CB 1.698 39.702 38.000 0.006 0.000 1.262 136 I HN 0.609 nan 8.210 nan 0.000 0.443 137 N N 6.928 125.487 118.700 -0.235 0.000 2.767 137 N HA 0.267 5.007 4.740 0.000 0.000 0.238 137 N C 0.993 176.112 175.510 -0.651 0.000 1.083 137 N CA -0.312 52.514 53.050 -0.372 0.000 0.964 137 N CB 0.689 39.017 38.487 -0.266 0.000 1.252 137 N HN 0.660 nan 8.380 nan 0.000 0.512 138 L N 3.078 123.985 121.223 -0.526 0.000 2.046 138 L HA -0.077 4.263 4.340 0.000 0.000 0.208 138 L C -0.714 176.031 176.870 -0.207 0.000 1.077 138 L CA 1.291 55.832 54.840 -0.499 0.000 0.747 138 L CB -1.391 40.548 42.059 -0.199 0.000 0.896 138 L HN 0.445 nan 8.230 nan 0.000 0.432 139 P HA -0.119 nan 4.420 nan 0.000 0.218 139 P C 1.582 178.954 177.300 0.121 0.000 1.149 139 P CA 1.568 64.733 63.100 0.109 0.000 0.817 139 P CB -0.163 31.709 31.700 0.286 0.000 0.785 140 G N -1.184 107.626 108.800 0.018 0.000 2.448 140 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 140 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 140 G C 1.120 176.168 174.900 0.246 0.000 1.127 140 G CA 0.262 45.415 45.100 0.090 0.000 0.766 140 G HN 0.117 nan 8.290 nan 0.000 0.552 141 F N 2.124 122.118 119.950 0.074 0.000 2.216 141 F HA -0.042 4.485 4.527 0.000 0.000 0.300 141 F C 2.821 178.659 175.800 0.063 0.000 1.085 141 F CA 0.912 58.950 58.000 0.063 0.000 1.326 141 F CB -0.608 38.424 39.000 0.053 0.000 1.027 141 F HN 0.278 nan 8.300 nan 0.000 0.497 142 S N -1.544 114.312 115.700 0.260 0.000 2.557 142 S HA 0.471 4.941 4.470 0.000 0.000 0.223 142 S C 1.616 176.301 174.600 0.143 0.000 0.969 142 S CA 0.339 58.641 58.200 0.170 0.000 0.927 142 S CB 0.238 63.522 63.200 0.140 0.000 0.806 142 S HN 0.524 nan 8.310 nan 0.000 0.489 143 G N 0.859 109.755 108.800 0.161 0.000 2.213 143 G HA2 -0.204 3.756 3.960 0.000 0.000 0.226 143 G HA3 -0.204 3.756 3.960 0.000 0.000 0.226 143 G C -0.035 174.963 174.900 0.164 0.000 0.992 143 G CA -0.307 44.878 45.100 0.142 0.000 0.632 143 G HN 0.469 nan 8.290 nan 0.000 0.511 144 Q N 0.945 120.862 119.800 0.195 0.000 2.325 144 Q HA 0.378 4.718 4.340 0.000 0.000 0.256 144 Q C -0.121 176.123 176.000 0.406 0.000 1.142 144 Q CA 0.519 56.490 55.803 0.280 0.000 0.902 144 Q CB 0.308 29.207 28.738 0.270 0.000 1.350 144 Q HN 0.653 nan 8.270 nan 0.000 0.449 145 N N 2.553 121.467 118.700 0.355 0.000 2.369 145 N HA 0.256 4.996 4.740 0.000 0.000 0.287 145 N C -2.096 173.555 175.510 0.235 0.000 1.067 145 N CA -1.311 51.870 53.050 0.218 0.000 0.888 145 N CB 1.872 40.430 38.487 0.118 0.000 1.616 145 N HN 0.032 nan 8.380 nan 0.000 0.482 146 P HA -0.086 nan 4.420 nan 0.000 0.225 146 P C 0.613 177.972 177.300 0.099 0.000 1.148 146 P CA 0.966 64.177 63.100 0.186 0.000 0.779 146 P CB 0.374 32.114 31.700 0.067 0.000 0.780 147 L N -1.339 119.887 121.223 0.006 0.000 2.592 147 L HA 0.173 4.513 4.340 0.000 0.000 0.227 147 L C 1.661 178.512 176.870 -0.031 0.000 1.127 147 L CA -0.365 54.421 54.840 -0.089 0.000 0.884 147 L CB -0.363 41.577 42.059 -0.199 0.000 1.065 147 L HN -0.107 nan 8.230 nan 0.000 0.457 148 R N 1.297 121.824 120.500 0.046 0.000 2.570 148 R HA 0.347 4.687 4.340 0.000 0.000 0.277 148 R C 0.265 176.576 176.300 0.018 0.000 1.039 148 R CA 1.034 57.163 56.100 0.048 0.000 1.065 148 R CB 0.270 30.628 30.300 0.096 0.000 0.964 148 R HN 0.232 nan 8.270 nan 0.000 0.428 149 G N 4.085 112.884 108.800 -0.002 0.000 2.384 149 G HA2 -0.135 3.825 3.960 0.000 0.000 0.668 149 G HA3 -0.135 3.825 3.960 0.000 0.000 0.668 149 G C -2.752 172.132 174.900 -0.026 0.000 1.280 149 G CA -0.819 44.269 45.100 -0.021 0.000 0.992 149 G HN 0.590 nan 8.290 nan 0.000 0.512 150 P HA 0.245 nan 4.420 nan 0.000 0.268 150 P C -0.264 177.027 177.300 -0.015 0.000 1.205 150 P CA -0.156 62.929 63.100 -0.024 0.000 0.771 150 P CB 0.657 32.347 31.700 -0.016 0.000 0.858 151 N N 1.740 120.421 118.700 -0.032 0.000 2.520 151 N HA 0.063 4.803 4.740 0.000 0.000 0.273 151 N C -0.333 175.204 175.510 0.044 0.000 1.155 151 N CA -0.157 52.891 53.050 -0.003 0.000 0.967 151 N CB 0.395 38.856 38.487 -0.042 0.000 1.092 151 N HN 0.284 nan 8.380 nan 0.000 0.457 152 E N 2.500 122.780 120.200 0.133 0.000 1.993 152 E HA 0.110 4.460 4.350 0.000 0.000 0.271 152 E C 0.073 176.708 176.600 0.057 0.000 1.008 152 E CA -0.234 56.227 56.400 0.102 0.000 0.814 152 E CB 0.259 30.111 29.700 0.253 0.000 1.098 152 E HN 0.461 nan 8.360 nan 0.000 0.407 153 E N 3.646 123.815 120.200 -0.051 0.000 2.267 153 E HA -0.186 4.164 4.350 0.000 0.000 0.197 153 E C 1.001 177.501 176.600 -0.166 0.000 0.998 153 E CA 0.711 57.061 56.400 -0.084 0.000 0.830 153 E CB 0.001 29.645 29.700 -0.094 0.000 0.751 153 E HN 0.502 nan 8.360 nan 0.000 0.491 154 R N -0.718 119.584 120.500 -0.330 0.000 2.316 154 R HA -0.017 4.323 4.340 0.000 0.000 0.202 154 R C 1.406 177.486 176.300 -0.366 0.000 1.029 154 R CA 0.526 56.346 56.100 -0.467 0.000 1.018 154 R CB 0.022 29.743 30.300 -0.966 0.000 0.888 154 R HN 0.095 nan 8.270 nan 0.000 0.471 155 F N -1.329 118.562 119.950 -0.099 0.000 2.390 155 F HA 0.362 4.889 4.527 0.000 0.000 0.281 155 F C 1.411 177.010 175.800 -0.334 0.000 1.016 155 F CA 0.677 58.610 58.000 -0.113 0.000 1.286 155 F CB -0.055 38.947 39.000 0.004 0.000 1.134 155 F HN -0.018 nan 8.300 nan 0.000 0.597 156 G N -0.792 107.833 108.800 -0.292 0.000 2.554 156 G HA2 0.462 4.422 3.960 0.000 0.000 0.306 156 G HA3 0.462 4.422 3.960 0.000 0.000 0.306 156 G C -1.457 173.306 174.900 -0.228 0.000 1.320 156 G CA -0.156 44.603 45.100 -0.569 0.000 0.800 156 G HN 0.180 nan 8.290 nan 0.000 0.481 157 V N -1.361 118.479 119.914 -0.124 0.000 3.133 157 V HA 0.612 4.732 4.120 0.000 0.000 0.305 157 V C 1.822 177.969 176.094 0.089 0.000 1.084 157 V CA 0.074 62.386 62.300 0.019 0.000 1.089 157 V CB 1.385 33.226 31.823 0.031 0.000 1.073 157 V HN 0.820 nan 8.190 nan 0.000 0.477 158 R N 1.684 122.130 120.500 -0.089 0.000 2.081 158 R HA 0.083 4.423 4.340 0.000 0.000 0.235 158 R C 0.495 176.484 176.300 -0.518 0.000 1.131 158 R CA 1.510 57.375 56.100 -0.392 0.000 0.960 158 R CB -0.751 29.115 30.300 -0.723 0.000 0.856 158 R HN 0.757 nan 8.270 nan 0.000 0.436 159 F N 2.814 122.814 119.950 0.083 0.000 2.389 159 F HA 0.404 4.931 4.527 0.000 0.000 0.327 159 F C -1.918 173.927 175.800 0.076 0.000 1.204 159 F CA -2.860 55.181 58.000 0.068 0.000 1.209 159 F CB 0.768 39.797 39.000 0.047 0.000 1.460 159 F HN -0.032 nan 8.300 nan 0.000 0.537 160 P HA 0.246 nan 4.420 nan 0.000 0.271 160 P C -0.265 177.115 177.300 0.133 0.000 1.216 160 P CA -0.064 63.138 63.100 0.169 0.000 0.771 160 P CB 1.344 33.166 31.700 0.204 0.000 0.864 161 A N 3.301 126.177 122.820 0.093 0.000 2.371 161 A HA 0.359 4.679 4.320 0.000 0.000 0.257 161 A C 0.749 178.356 177.584 0.038 0.000 1.089 161 A CA -0.201 51.875 52.037 0.064 0.000 0.794 161 A CB 0.201 19.227 19.000 0.044 0.000 1.029 161 A HN 0.558 nan 8.150 nan 0.000 0.488 162 M N 1.543 121.159 119.600 0.027 0.000 2.289 162 M HA 0.076 4.556 4.480 0.000 0.000 0.335 162 M C 1.737 178.011 176.300 -0.044 0.000 0.961 162 M CA 0.810 56.101 55.300 -0.016 0.000 1.018 162 M CB -0.057 32.552 32.600 0.015 0.000 1.678 162 M HN 0.861 nan 8.290 nan 0.000 0.589 163 S N -0.052 115.642 115.700 -0.010 0.000 2.442 163 S HA -0.080 4.390 4.470 0.000 0.000 0.236 163 S C 0.953 175.551 174.600 -0.004 0.000 1.007 163 S CA 1.398 59.596 58.200 -0.004 0.000 0.965 163 S CB -0.499 62.707 63.200 0.011 0.000 0.773 163 S HN 0.581 nan 8.310 nan 0.000 0.504 164 D N 0.355 120.745 120.400 -0.016 0.000 2.670 164 D HA 0.540 5.180 4.640 0.000 0.000 0.255 164 D C 1.146 177.415 176.300 -0.052 0.000 1.286 164 D CA 0.150 54.143 54.000 -0.011 0.000 0.830 164 D CB 0.113 40.910 40.800 -0.006 0.000 1.065 164 D HN 0.316 nan 8.370 nan 0.000 0.486 165 A N -0.037 122.714 122.820 -0.116 0.000 1.902 165 A HA -0.122 4.198 4.320 0.000 0.000 0.217 165 A C 0.339 177.669 177.584 -0.423 0.000 1.181 165 A CA 0.748 52.606 52.037 -0.298 0.000 0.623 165 A CB -0.758 17.964 19.000 -0.464 0.000 0.818 165 A HN 0.334 nan 8.150 nan 0.000 0.443 166 Y N 0.877 121.147 120.300 -0.049 0.000 2.477 166 Y HA 0.354 4.904 4.550 0.000 0.000 0.349 166 Y C 0.082 175.973 175.900 -0.015 0.000 0.977 166 Y CA -1.442 56.640 58.100 -0.030 0.000 1.214 166 Y CB -0.045 38.383 38.460 -0.053 0.000 1.124 166 Y HN 0.264 nan 8.280 nan 0.000 0.521 167 D N 2.845 123.289 120.400 0.074 0.000 2.772 167 D HA -0.139 4.501 4.640 0.000 0.000 0.227 167 D C 1.521 177.837 176.300 0.027 0.000 1.114 167 D CA 0.590 54.612 54.000 0.038 0.000 0.832 167 D CB 0.742 41.558 40.800 0.028 0.000 1.154 167 D HN 0.611 nan 8.370 nan 0.000 0.514 168 R N 3.140 123.651 120.500 0.019 0.000 2.075 168 R HA -0.160 4.180 4.340 0.000 0.000 0.232 168 R C 0.790 177.090 176.300 -0.001 0.000 1.126 168 R CA 1.382 57.493 56.100 0.019 0.000 0.963 168 R CB 0.035 30.346 30.300 0.019 0.000 0.858 168 R HN 0.528 nan 8.270 nan 0.000 0.435 169 D N 0.415 120.803 120.400 -0.020 0.000 2.117 169 D HA -0.150 4.490 4.640 0.000 0.000 0.197 169 D C 1.923 178.172 176.300 -0.085 0.000 0.987 169 D CA 1.116 55.094 54.000 -0.037 0.000 0.829 169 D CB -0.069 40.709 40.800 -0.038 0.000 0.961 169 D HN 0.223 nan 8.370 nan 0.000 0.460 170 M N 0.167 119.673 119.600 -0.156 0.000 2.296 170 M HA -0.059 4.421 4.480 0.000 0.000 0.265 170 M C 2.095 178.251 176.300 -0.240 0.000 1.064 170 M CA 0.767 55.861 55.300 -0.344 0.000 1.109 170 M CB -0.776 31.425 32.600 -0.665 0.000 1.396 170 M HN 0.025 nan 8.290 nan 0.000 0.430 171 R N 0.475 120.915 120.500 -0.099 0.000 2.081 171 R HA -0.170 4.170 4.340 0.000 0.000 0.235 171 R C 2.041 178.387 176.300 0.077 0.000 1.131 171 R CA 1.633 57.724 56.100 -0.016 0.000 0.960 171 R CB -0.084 30.243 30.300 0.046 0.000 0.856 171 R HN 0.450 nan 8.270 nan 0.000 0.436 172 Q N 0.066 119.912 119.800 0.077 0.000 2.119 172 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 172 Q C 1.993 178.061 176.000 0.113 0.000 0.972 172 Q CA 1.717 57.593 55.803 0.122 0.000 0.847 172 Q CB 0.092 28.869 28.738 0.065 0.000 0.903 172 Q HN 0.351 nan 8.270 nan 0.000 0.433 173 K N 0.200 120.618 120.400 0.030 0.000 2.155 173 K HA -0.036 4.284 4.320 0.000 0.000 0.203 173 K C 2.049 178.704 176.600 0.091 0.000 1.052 173 K CA 0.904 57.208 56.287 0.028 0.000 0.948 173 K CB -0.046 32.416 32.500 -0.062 0.000 0.728 173 K HN 0.114 nan 8.250 nan 0.000 0.448 174 A N 1.289 124.148 122.820 0.065 0.000 1.898 174 A HA -0.181 4.139 4.320 0.000 0.000 0.216 174 A C 1.813 179.624 177.584 0.379 0.000 1.181 174 A CA 1.297 53.466 52.037 0.221 0.000 0.620 174 A CB -0.586 18.518 19.000 0.173 0.000 0.819 174 A HN 0.249 nan 8.150 nan 0.000 0.442 175 H N 0.434 119.673 119.070 0.281 0.000 2.357 175 H HA -0.094 4.462 4.556 0.000 0.000 0.301 175 H C 2.770 178.242 175.328 0.239 0.000 1.082 175 H CA 1.893 58.085 56.048 0.239 0.000 1.342 175 H CB -0.321 29.519 29.762 0.131 0.000 1.389 175 H HN 0.688 nan 8.280 nan 0.000 0.511 176 S N -0.247 115.633 115.700 0.300 0.000 2.383 176 S HA -0.106 4.364 4.470 0.000 0.000 0.227 176 S C 2.176 176.899 174.600 0.204 0.000 1.026 176 S CA 1.478 59.801 58.200 0.205 0.000 0.981 176 S CB -0.573 62.709 63.200 0.137 0.000 0.818 176 S HN 0.256 nan 8.310 nan 0.000 0.472 177 T N 1.066 115.778 114.554 0.263 0.000 2.821 177 T HA -0.068 4.282 4.350 0.000 0.000 0.267 177 T C 1.313 176.153 174.700 0.234 0.000 1.046 177 T CA 1.131 63.395 62.100 0.273 0.000 1.139 177 T CB -0.517 68.590 68.868 0.397 0.000 0.871 177 T HN 0.623 nan 8.240 nan 0.000 0.454 178 W N 2.461 123.804 121.300 0.072 0.000 2.342 178 W HA -0.119 4.541 4.660 0.000 0.000 0.297 178 W C 1.751 178.196 176.519 -0.123 0.000 1.213 178 W CA 1.175 58.369 57.345 -0.251 0.000 1.251 178 W CB -0.159 29.130 29.460 -0.285 0.000 1.136 178 W HN 0.279 nan 8.180 nan 0.000 0.526 179 K N 0.106 120.580 120.400 0.124 0.000 2.097 179 K HA -0.195 4.125 4.320 0.000 0.000 0.205 179 K C 2.067 178.629 176.600 -0.064 0.000 1.050 179 K CA 1.503 57.811 56.287 0.034 0.000 0.938 179 K CB -0.474 32.091 32.500 0.108 0.000 0.718 179 K HN 0.251 nan 8.250 nan 0.000 0.442 180 Q N 0.164 119.944 119.800 -0.033 0.000 2.226 180 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 180 Q C 1.962 177.888 176.000 -0.123 0.000 0.975 180 Q CA 1.117 56.890 55.803 -0.049 0.000 0.866 180 Q CB 0.002 28.739 28.738 -0.002 0.000 0.915 180 Q HN 0.358 nan 8.270 nan 0.000 0.440 181 M N -0.820 118.642 119.600 -0.230 0.000 2.349 181 M HA 0.034 4.514 4.480 0.000 0.000 0.266 181 M C 0.766 176.847 176.300 -0.365 0.000 1.076 181 M CA 0.742 55.840 55.300 -0.336 0.000 1.126 181 M CB 0.140 32.401 32.600 -0.565 0.000 1.392 181 M HN 0.284 nan 8.290 nan 0.000 0.440 182 G N 2.991 111.567 108.800 -0.373 0.000 2.387 182 G HA2 -0.171 3.789 3.960 0.000 0.000 0.270 182 G HA3 -0.171 3.789 3.960 0.000 0.000 0.270 182 G C -0.605 174.089 174.900 -0.343 0.000 0.957 182 G CA -0.167 44.761 45.100 -0.286 0.000 1.352 182 G HN 0.387 nan 8.290 nan 0.000 0.457 183 E N 0.793 120.716 120.200 -0.462 0.000 2.222 183 E HA 0.338 4.688 4.350 0.000 0.000 0.267 183 E C 1.105 177.640 176.600 -0.109 0.000 0.963 183 E CA -0.980 55.201 56.400 -0.365 0.000 0.837 183 E CB 0.983 30.301 29.700 -0.638 0.000 1.183 183 E HN 0.346 nan 8.360 nan 0.000 0.403 184 Q N 0.415 120.185 119.800 -0.050 0.000 2.124 184 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 184 Q C 0.688 176.731 176.000 0.072 0.000 0.977 184 Q CA 1.267 57.075 55.803 0.008 0.000 0.850 184 Q CB -0.030 28.710 28.738 0.004 0.000 0.901 184 Q HN 0.234 nan 8.270 nan 0.000 0.429 185 R N 0.987 121.570 120.500 0.138 0.000 2.486 185 R HA 0.183 4.523 4.340 0.000 0.000 0.286 185 R C -0.486 176.022 176.300 0.346 0.000 0.999 185 R CA -0.153 56.058 56.100 0.185 0.000 0.993 185 R CB 0.891 31.282 30.300 0.152 0.000 1.084 185 R HN -0.013 nan 8.270 nan 0.000 0.487 186 E N 2.168 122.489 120.200 0.201 0.000 2.374 186 E HA 0.085 4.435 4.350 0.000 0.000 0.260 186 E C -0.494 175.971 176.600 -0.225 0.000 1.101 186 E CA -0.525 55.974 56.400 0.164 0.000 0.907 186 E CB 0.774 30.522 29.700 0.080 0.000 1.014 186 E HN 0.350 nan 8.360 nan 0.000 0.427 187 L N 3.314 124.139 121.223 -0.662 0.000 2.385 187 L HA 0.020 4.360 4.340 0.000 0.000 0.281 187 L C 0.005 176.646 176.870 -0.382 0.000 1.106 187 L CA -0.302 53.910 54.840 -1.047 0.000 0.856 187 L CB 0.267 41.684 42.059 -1.070 0.000 1.186 187 L HN 0.458 nan 8.230 nan 0.000 0.453 188 Q N 4.285 123.856 119.800 -0.381 0.000 2.396 188 Q HA 0.274 4.614 4.340 0.000 0.000 0.221 188 Q C -0.596 175.346 176.000 -0.097 0.000 1.025 188 Q CA 0.080 55.750 55.803 -0.221 0.000 0.946 188 Q CB 1.442 29.846 28.738 -0.558 0.000 1.224 188 Q HN 0.596 nan 8.270 nan 0.000 0.539 189 E N -1.338 118.900 120.200 0.063 0.000 2.352 189 E HA 0.631 4.981 4.350 0.000 0.000 0.280 189 E C -1.196 175.504 176.600 0.166 0.000 0.930 189 E CA -0.414 56.041 56.400 0.091 0.000 0.765 189 E CB 1.718 31.501 29.700 0.139 0.000 1.219 189 E HN 0.718 nan 8.360 nan 0.000 0.434 190 G N 0.998 109.861 108.800 0.106 0.000 2.321 190 G HA2 0.219 4.179 3.960 0.000 0.000 0.296 190 G HA3 0.219 4.179 3.960 0.000 0.000 0.296 190 G C -1.285 173.641 174.900 0.043 0.000 1.287 190 G CA -0.657 44.511 45.100 0.114 0.000 0.846 190 G HN 0.345 nan 8.290 nan 0.000 0.508 191 T N 0.769 115.351 114.554 0.047 0.000 2.771 191 T HA 0.461 4.811 4.350 0.000 0.000 0.291 191 T C -0.928 173.827 174.700 0.091 0.000 0.954 191 T CA 0.159 62.283 62.100 0.041 0.000 1.045 191 T CB 0.893 69.778 68.868 0.028 0.000 0.917 191 T HN 0.486 nan 8.240 nan 0.000 0.484 192 Y N 3.981 124.267 120.300 -0.023 0.000 2.320 192 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 192 Y C -0.478 175.428 175.900 0.011 0.000 1.055 192 Y CA -0.781 57.317 58.100 -0.004 0.000 1.143 192 Y CB 0.876 39.323 38.460 -0.022 0.000 1.193 192 Y HN 0.425 nan 8.280 nan 0.000 0.477 193 V N 8.882 128.516 119.914 -0.467 0.000 2.495 193 V HA 0.453 4.573 4.120 0.000 0.000 0.298 193 V C -0.867 174.899 176.094 -0.547 0.000 1.031 193 V CA -0.836 61.260 62.300 -0.339 0.000 0.871 193 V CB 1.453 33.146 31.823 -0.217 0.000 0.988 193 V HN 0.932 nan 8.190 nan 0.000 0.432 194 M N 7.488 126.931 119.600 -0.261 0.000 2.336 194 M HA 0.625 5.105 4.480 0.000 0.000 0.342 194 M C -1.781 174.467 176.300 -0.086 0.000 1.128 194 M CA -0.575 54.642 55.300 -0.139 0.000 1.016 194 M CB 1.498 34.139 32.600 0.069 0.000 1.665 194 M HN 0.694 nan 8.290 nan 0.000 0.445 195 L N 2.549 123.751 121.223 -0.035 0.000 2.327 195 L HA 0.776 5.116 4.340 0.000 0.000 0.258 195 L C 0.771 177.697 176.870 0.094 0.000 1.024 195 L CA -0.633 54.212 54.840 0.010 0.000 0.825 195 L CB 0.071 42.113 42.059 -0.030 0.000 1.386 195 L HN 0.707 nan 8.230 nan 0.000 0.417 196 G N -0.517 108.350 108.800 0.112 0.000 2.446 196 G HA2 0.346 4.306 3.960 0.000 0.000 0.217 196 G HA3 0.346 4.306 3.960 0.000 0.000 0.217 196 G C 0.778 175.802 174.900 0.206 0.000 1.168 196 G CA 0.977 46.174 45.100 0.161 0.000 0.771 196 G HN 1.506 nan 8.290 nan 0.000 0.551 197 G N -0.073 108.798 108.800 0.119 0.000 2.681 197 G HA2 -0.108 3.852 3.960 0.000 0.000 0.220 197 G HA3 -0.108 3.852 3.960 0.000 0.000 0.220 197 G C -0.970 173.966 174.900 0.060 0.000 1.353 197 G CA 0.237 45.380 45.100 0.071 0.000 0.872 197 G HN 0.439 nan 8.290 nan 0.000 0.557 198 P HA 0.088 nan 4.420 nan 0.000 0.245 198 P C 0.643 177.896 177.300 -0.079 0.000 1.203 198 P CA 0.769 63.708 63.100 -0.268 0.000 0.792 198 P CB -0.318 31.123 31.700 -0.431 0.000 0.997 199 N N 0.094 118.795 118.700 0.002 0.000 2.482 199 N HA 0.046 4.786 4.740 0.000 0.000 0.260 199 N C -0.427 175.224 175.510 0.235 0.000 1.236 199 N CA -0.362 52.728 53.050 0.067 0.000 0.938 199 N CB 0.030 38.539 38.487 0.036 0.000 1.128 199 N HN -0.092 nan 8.380 nan 0.000 0.448 200 F N -0.101 119.808 119.950 -0.068 0.000 2.378 200 F HA 0.187 4.714 4.527 0.000 0.000 0.319 200 F C 1.122 176.901 175.800 -0.036 0.000 1.155 200 F CA -1.001 56.968 58.000 -0.052 0.000 1.157 200 F CB 0.767 39.740 39.000 -0.045 0.000 1.252 200 F HN 0.442 nan 8.300 nan 0.000 0.550 201 E N 0.282 120.529 120.200 0.078 0.000 2.390 201 E HA 0.133 4.483 4.350 0.000 0.000 0.261 201 E C -0.012 176.612 176.600 0.040 0.000 1.076 201 E CA -0.239 56.175 56.400 0.023 0.000 0.905 201 E CB 0.474 30.147 29.700 -0.045 0.000 0.984 201 E HN 0.483 nan 8.360 nan 0.000 0.427 202 T N -1.951 112.620 114.554 0.028 0.000 2.816 202 T HA 0.155 4.505 4.350 0.000 0.000 0.282 202 T C 1.214 175.910 174.700 -0.006 0.000 0.993 202 T CA -0.827 61.294 62.100 0.035 0.000 0.994 202 T CB 0.785 69.685 68.868 0.054 0.000 1.025 202 T HN 0.127 nan 8.240 nan 0.000 0.529 203 V N 1.425 121.318 119.914 -0.035 0.000 2.407 203 V HA -0.118 4.002 4.120 0.000 0.000 0.248 203 V C 3.057 179.071 176.094 -0.135 0.000 1.055 203 V CA 2.286 64.484 62.300 -0.170 0.000 1.049 203 V CB -1.596 29.933 31.823 -0.491 0.000 0.662 203 V HN 1.075 nan 8.190 nan 0.000 0.455 204 A N -0.302 122.498 122.820 -0.032 0.000 1.902 204 A HA -0.247 4.073 4.320 0.000 0.000 0.217 204 A C 2.153 179.732 177.584 -0.009 0.000 1.181 204 A CA 1.903 53.945 52.037 0.008 0.000 0.623 204 A CB -0.439 18.608 19.000 0.078 0.000 0.818 204 A HN 0.636 nan 8.150 nan 0.000 0.443 205 E N -0.912 119.283 120.200 -0.007 0.000 2.106 205 E HA -0.161 4.189 4.350 0.000 0.000 0.192 205 E C 2.028 178.605 176.600 -0.040 0.000 0.984 205 E CA 1.160 57.551 56.400 -0.015 0.000 0.806 205 E CB -0.372 29.323 29.700 -0.010 0.000 0.750 205 E HN 0.673 nan 8.360 nan 0.000 0.458 206 C N 0.630 119.897 119.300 -0.056 0.000 2.429 206 C HA -0.080 4.380 4.460 0.000 0.000 0.277 206 C C 2.554 177.499 174.990 -0.074 0.000 1.262 206 C CA 0.606 59.579 59.018 -0.074 0.000 1.733 206 C CB -0.801 26.889 27.740 -0.084 0.000 2.010 206 C HN 0.383 nan 8.230 nan 0.000 0.483 207 R N 0.346 120.803 120.500 -0.073 0.000 2.092 207 R HA -0.069 4.271 4.340 0.000 0.000 0.231 207 R C 2.230 178.505 176.300 -0.043 0.000 1.119 207 R CA 1.048 57.109 56.100 -0.064 0.000 0.970 207 R CB -0.499 29.764 30.300 -0.063 0.000 0.864 207 R HN 0.555 nan 8.270 nan 0.000 0.440 208 L N 1.042 122.247 121.223 -0.030 0.000 1.994 208 L HA -0.183 4.157 4.340 0.000 0.000 0.208 208 L C 2.074 178.932 176.870 -0.020 0.000 1.071 208 L CA 1.485 56.316 54.840 -0.014 0.000 0.745 208 L CB -0.207 41.850 42.059 -0.002 0.000 0.892 208 L HN 0.191 nan 8.230 nan 0.000 0.431 209 L N -0.247 120.955 121.223 -0.035 0.000 2.042 209 L HA -0.244 4.096 4.340 0.000 0.000 0.210 209 L C 2.843 179.681 176.870 -0.054 0.000 1.076 209 L CA 1.292 56.104 54.840 -0.047 0.000 0.749 209 L CB -0.585 41.428 42.059 -0.076 0.000 0.893 209 L HN 0.320 nan 8.230 nan 0.000 0.432 210 R N 0.700 121.162 120.500 -0.064 0.000 2.096 210 R HA -0.128 4.212 4.340 0.000 0.000 0.235 210 R C 1.944 178.212 176.300 -0.052 0.000 1.127 210 R CA 1.481 57.537 56.100 -0.073 0.000 0.968 210 R CB -0.570 29.680 30.300 -0.084 0.000 0.861 210 R HN 0.321 nan 8.270 nan 0.000 0.440 211 N N 0.014 118.693 118.700 -0.036 0.000 2.381 211 N HA -0.110 4.630 4.740 0.000 0.000 0.182 211 N C 1.032 176.538 175.510 -0.007 0.000 1.025 211 N CA 0.780 53.817 53.050 -0.021 0.000 0.888 211 N CB -0.011 38.469 38.487 -0.013 0.000 0.965 211 N HN 0.156 nan 8.380 nan 0.000 0.438 212 L N 0.006 121.228 121.223 -0.002 0.000 2.465 212 L HA 0.067 4.407 4.340 0.000 0.000 0.224 212 L C 1.478 178.358 176.870 0.016 0.000 1.145 212 L CA 0.849 55.702 54.840 0.022 0.000 0.834 212 L CB -0.695 41.385 42.059 0.035 0.000 0.944 212 L HN 0.308 nan 8.230 nan 0.000 0.451 213 G N -1.897 106.896 108.800 -0.010 0.000 2.144 213 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 213 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 213 G C 0.432 175.314 174.900 -0.029 0.000 0.988 213 G CA -0.035 45.056 45.100 -0.016 0.000 0.659 213 G HN 0.636 nan 8.290 nan 0.000 0.522 214 A N -0.135 122.657 122.820 -0.046 0.000 2.354 214 A HA 0.657 4.977 4.320 0.000 0.000 0.269 214 A C 0.922 178.446 177.584 -0.100 0.000 1.109 214 A CA 0.499 52.497 52.037 -0.064 0.000 0.800 214 A CB 0.509 19.456 19.000 -0.088 0.000 1.045 214 A HN 0.169 nan 8.150 nan 0.000 0.489 215 D N 0.357 120.706 120.400 -0.084 0.000 2.422 215 D HA 0.323 4.963 4.640 0.000 0.000 0.218 215 D C 0.452 176.717 176.300 -0.058 0.000 1.047 215 D CA 1.250 55.154 54.000 -0.160 0.000 0.885 215 D CB 0.655 41.406 40.800 -0.083 0.000 1.035 215 D HN 0.663 nan 8.370 nan 0.000 0.502 216 A N 0.790 123.623 122.820 0.022 0.000 2.515 216 A HA 0.567 4.887 4.320 0.000 0.000 0.298 216 A C -1.325 176.141 177.584 -0.197 0.000 1.059 216 A CA -0.574 51.489 52.037 0.043 0.000 0.698 216 A CB 2.486 21.626 19.000 0.234 0.000 1.289 216 A HN -0.061 nan 8.150 nan 0.000 0.404 217 V N 1.333 121.107 119.914 -0.233 0.000 2.604 217 V HA 0.941 5.061 4.120 0.000 0.000 0.305 217 V C 0.195 176.065 176.094 -0.374 0.000 1.043 217 V CA 0.727 62.787 62.300 -0.400 0.000 0.888 217 V CB 1.679 33.333 31.823 -0.282 0.000 0.995 217 V HN 1.828 nan 8.190 nan 0.000 0.429 218 G N 4.543 113.054 108.800 -0.483 0.000 2.749 218 G HA2 0.534 4.494 3.960 0.000 0.000 0.300 218 G HA3 0.534 4.494 3.960 0.000 0.000 0.300 218 G C -0.878 174.039 174.900 0.028 0.000 1.352 218 G CA -0.636 44.411 45.100 -0.088 0.000 0.789 218 G HN 0.689 nan 8.290 nan 0.000 0.509 219 M N 1.342 121.080 119.600 0.230 0.000 2.809 219 M HA 0.363 4.843 4.480 0.000 0.000 0.388 219 M C 0.281 176.821 176.300 0.401 0.000 1.248 219 M CA -0.349 55.129 55.300 0.297 0.000 0.885 219 M CB 0.941 33.764 32.600 0.372 0.000 1.386 219 M HN 0.619 nan 8.290 nan 0.000 0.509 220 S N -2.714 113.215 115.700 0.381 0.000 3.003 220 S HA 0.642 5.112 4.470 0.000 0.000 0.313 220 S C 0.553 175.225 174.600 0.121 0.000 1.230 220 S CA 0.273 58.629 58.200 0.259 0.000 0.977 220 S CB 1.495 64.847 63.200 0.254 0.000 1.340 220 S HN 0.238 nan 8.310 nan 0.000 0.608 221 T N 0.199 114.737 114.554 -0.027 0.000 12.481 221 T HA -0.279 4.071 4.350 0.000 0.000 0.418 221 T C 1.409 176.020 174.700 -0.149 0.000 1.450 221 T CA 1.854 63.869 62.100 -0.141 0.000 2.393 221 T CB -2.250 66.409 68.868 -0.348 0.000 2.837 221 T HN 1.026 nan 8.240 nan 0.000 0.792 222 V N 2.940 122.763 119.914 -0.150 0.000 2.252 222 V HA -0.190 3.930 4.120 0.000 0.000 0.249 222 V C -0.131 175.775 176.094 -0.313 0.000 1.056 222 V CA 2.906 65.031 62.300 -0.291 0.000 1.022 222 V CB -1.594 29.985 31.823 -0.407 0.000 0.641 222 V HN 0.442 nan 8.190 nan 0.000 0.445 223 P HA -0.158 nan 4.420 nan 0.000 0.215 223 P C 1.560 178.716 177.300 -0.240 0.000 1.157 223 P CA 1.471 64.299 63.100 -0.452 0.000 0.874 223 P CB -0.017 31.304 31.700 -0.631 0.000 0.790 224 E N -0.756 119.338 120.200 -0.177 0.000 2.085 224 E HA -0.136 4.214 4.350 0.000 0.000 0.194 224 E C 2.012 178.540 176.600 -0.120 0.000 0.994 224 E CA 1.053 57.374 56.400 -0.131 0.000 0.801 224 E CB -1.192 28.444 29.700 -0.107 0.000 0.743 224 E HN 0.001 nan 8.360 nan 0.000 0.453 225 V N 0.856 120.700 119.914 -0.116 0.000 2.343 225 V HA -0.256 3.864 4.120 0.000 0.000 0.247 225 V C 2.151 178.192 176.094 -0.089 0.000 1.051 225 V CA 1.598 63.830 62.300 -0.112 0.000 1.036 225 V CB -0.427 31.354 31.823 -0.070 0.000 0.654 225 V HN 0.281 nan 8.190 nan 0.000 0.451 226 I N -0.411 120.119 120.570 -0.067 0.000 2.163 226 I HA -0.223 3.947 4.170 0.000 0.000 0.243 226 I C 2.394 178.485 176.117 -0.043 0.000 1.085 226 I CA 1.367 62.644 61.300 -0.038 0.000 1.347 226 I CB -0.432 37.527 38.000 -0.068 0.000 1.044 226 I HN 0.150 nan 8.210 nan 0.000 0.408 227 V N 0.983 120.846 119.914 -0.085 0.000 2.358 227 V HA -0.278 3.842 4.120 0.000 0.000 0.246 227 V C 2.702 178.751 176.094 -0.075 0.000 1.047 227 V CA 1.898 64.142 62.300 -0.092 0.000 1.035 227 V CB -0.923 30.811 31.823 -0.148 0.000 0.658 227 V HN 0.489 nan 8.190 nan 0.000 0.452 228 A N 0.033 122.801 122.820 -0.087 0.000 1.865 228 A HA -0.217 4.103 4.320 0.000 0.000 0.217 228 A C 2.343 179.894 177.584 -0.055 0.000 1.191 228 A CA 1.651 53.642 52.037 -0.077 0.000 0.623 228 A CB -0.480 18.470 19.000 -0.083 0.000 0.826 228 A HN 0.394 nan 8.150 nan 0.000 0.444 229 R N -0.816 119.652 120.500 -0.052 0.000 2.096 229 R HA -0.123 4.217 4.340 0.000 0.000 0.235 229 R C 2.151 178.455 176.300 0.006 0.000 1.127 229 R CA 1.514 57.591 56.100 -0.038 0.000 0.968 229 R CB -1.266 29.001 30.300 -0.055 0.000 0.861 229 R HN 0.869 nan 8.270 nan 0.000 0.440 230 H N 0.570 119.604 119.070 -0.060 0.000 2.352 230 H HA -0.123 4.433 4.556 0.000 0.000 0.299 230 H C 1.353 176.668 175.328 -0.021 0.000 1.097 230 H CA 1.939 57.964 56.048 -0.039 0.000 1.311 230 H CB 0.190 29.919 29.762 -0.055 0.000 1.377 230 H HN 0.333 nan 8.280 nan 0.000 0.504 231 C N -0.368 118.878 119.300 -0.090 0.000 2.625 231 C HA 0.548 5.008 4.460 0.000 0.000 0.285 231 C C 1.670 176.633 174.990 -0.045 0.000 1.279 231 C CA 0.253 59.220 59.018 -0.086 0.000 1.698 231 C CB -0.734 26.978 27.740 -0.046 0.000 1.821 231 C HN 0.764 nan 8.230 nan 0.000 0.600 232 G N 0.789 109.555 108.800 -0.056 0.000 2.157 232 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 232 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 232 G C -0.162 174.727 174.900 -0.018 0.000 0.979 232 G CA 0.185 45.265 45.100 -0.033 0.000 0.650 232 G HN 0.652 nan 8.290 nan 0.000 0.529 233 L N 0.483 121.693 121.223 -0.021 0.000 2.397 233 L HA 0.434 4.774 4.340 0.000 0.000 0.271 233 L C 1.311 178.170 176.870 -0.019 0.000 1.148 233 L CA -0.804 54.029 54.840 -0.012 0.000 0.825 233 L CB 0.878 42.929 42.059 -0.013 0.000 1.117 233 L HN 0.301 nan 8.230 nan 0.000 0.456 234 R N 2.089 122.591 120.500 0.004 0.000 2.490 234 R HA 0.509 4.849 4.340 0.000 0.000 0.280 234 R C -1.316 175.001 176.300 0.029 0.000 1.077 234 R CA -0.341 55.771 56.100 0.021 0.000 1.065 234 R CB 0.913 31.244 30.300 0.051 0.000 1.003 234 R HN 0.440 nan 8.270 nan 0.000 0.470 235 V N 5.744 125.669 119.914 0.018 0.000 2.789 235 V HA 0.619 4.739 4.120 0.000 0.000 0.311 235 V C -0.965 175.208 176.094 0.132 0.000 1.073 235 V CA -0.643 61.648 62.300 -0.014 0.000 0.921 235 V CB 1.593 33.304 31.823 -0.186 0.000 1.009 235 V HN 0.809 nan 8.190 nan 0.000 0.426 236 F N 1.287 121.194 119.950 -0.071 0.000 2.678 236 F HA 0.994 5.521 4.527 0.000 0.000 0.308 236 F C -0.250 175.443 175.800 -0.179 0.000 1.118 236 F CA -0.241 57.709 58.000 -0.082 0.000 0.959 236 F CB 1.678 40.596 39.000 -0.136 0.000 1.305 236 F HN 0.851 nan 8.300 nan 0.000 0.443 237 G N 0.826 109.401 108.800 -0.375 0.000 2.550 237 G HA2 0.675 4.635 3.960 0.000 0.000 0.293 237 G HA3 0.675 4.635 3.960 0.000 0.000 0.293 237 G C -2.520 171.821 174.900 -0.932 0.000 1.402 237 G CA -0.997 43.759 45.100 -0.573 0.000 0.784 237 G HN 0.684 nan 8.290 nan 0.000 0.482 238 F N -0.492 119.407 119.950 -0.085 0.000 2.613 238 F HA 0.733 5.260 4.527 0.000 0.000 0.310 238 F C 0.243 176.007 175.800 -0.061 0.000 1.085 238 F CA -0.882 57.085 58.000 -0.056 0.000 0.945 238 F CB 2.642 41.642 39.000 -0.001 0.000 1.298 238 F HN 0.358 nan 8.300 nan 0.000 0.455 239 S N 2.465 118.252 115.700 0.145 0.000 2.454 239 S HA 0.540 5.010 4.470 0.000 0.000 0.306 239 S C -1.414 173.247 174.600 0.102 0.000 1.100 239 S CA -0.558 57.711 58.200 0.114 0.000 1.087 239 S CB 1.474 64.771 63.200 0.161 0.000 1.019 239 S HN 0.481 nan 8.310 nan 0.000 0.480 240 L N 5.117 126.399 121.223 0.097 0.000 2.257 240 L HA 0.465 4.805 4.340 0.000 0.000 0.290 240 L C -0.907 176.001 176.870 0.063 0.000 1.044 240 L CA -0.494 54.386 54.840 0.067 0.000 0.810 240 L CB 0.496 42.599 42.059 0.074 0.000 1.193 240 L HN 0.544 nan 8.230 nan 0.000 0.425 241 I N 6.111 126.697 120.570 0.027 0.000 2.329 241 I HA 0.049 4.219 4.170 0.000 0.000 0.295 241 I C 1.595 177.748 176.117 0.059 0.000 1.109 241 I CA 0.116 61.447 61.300 0.051 0.000 1.297 241 I CB 0.338 38.353 38.000 0.024 0.000 1.433 241 I HN 0.627 nan 8.210 nan 0.000 0.509 242 T N 2.276 116.876 114.554 0.078 0.000 3.065 242 T HA 0.090 4.440 4.350 0.000 0.000 0.252 242 T C 0.460 175.214 174.700 0.089 0.000 1.099 242 T CA -0.095 62.051 62.100 0.077 0.000 1.063 242 T CB -0.262 68.661 68.868 0.092 0.000 0.948 242 T HN 0.663 nan 8.240 nan 0.000 0.506 243 N N -0.497 118.264 118.700 0.101 0.000 2.446 243 N HA 0.360 5.100 4.740 0.000 0.000 0.272 243 N C -1.902 173.666 175.510 0.097 0.000 1.127 243 N CA -1.168 51.949 53.050 0.111 0.000 0.896 243 N CB 1.489 40.073 38.487 0.161 0.000 1.658 243 N HN -0.049 nan 8.380 nan 0.000 0.483 244 K N 1.208 121.662 120.400 0.089 0.000 2.227 244 K HA 0.392 4.712 4.320 0.000 0.000 0.280 244 K C -0.716 175.915 176.600 0.051 0.000 1.041 244 K CA -0.900 55.431 56.287 0.073 0.000 0.905 244 K CB 1.987 34.528 32.500 0.068 0.000 1.068 244 K HN 0.308 nan 8.250 nan 0.000 0.470 245 V N 4.663 124.590 119.914 0.022 0.000 2.614 245 V HA 0.079 4.199 4.120 0.000 0.000 0.291 245 V C 0.361 176.445 176.094 -0.016 0.000 1.049 245 V CA -0.446 61.853 62.300 -0.002 0.000 1.038 245 V CB 0.856 32.655 31.823 -0.041 0.000 0.980 245 V HN 0.587 nan 8.190 nan 0.000 0.481 246 I N 6.507 127.066 120.570 -0.019 0.000 2.352 246 I HA 0.181 4.351 4.170 0.000 0.000 0.290 246 I C 0.802 176.867 176.117 -0.088 0.000 1.036 246 I CA 0.021 61.296 61.300 -0.041 0.000 1.336 246 I CB 1.479 39.460 38.000 -0.031 0.000 1.407 246 I HN 0.607 nan 8.210 nan 0.000 0.497 247 M N 4.095 123.638 119.600 -0.095 0.000 2.495 247 M HA 0.083 4.563 4.480 0.000 0.000 0.237 247 M C 0.294 176.481 176.300 -0.187 0.000 1.131 247 M CA 0.501 55.725 55.300 -0.127 0.000 1.032 247 M CB -0.729 31.815 32.600 -0.093 0.000 1.513 247 M HN 0.553 nan 8.290 nan 0.000 0.488 248 D N -2.230 118.050 120.400 -0.200 0.000 2.610 248 D HA 0.151 4.791 4.640 0.000 0.000 0.271 248 D C -0.077 176.054 176.300 -0.282 0.000 1.174 248 D CA -0.512 53.335 54.000 -0.255 0.000 0.949 248 D CB 0.667 41.413 40.800 -0.090 0.000 1.430 248 D HN 0.029 nan 8.370 nan 0.000 0.467 249 Y N -0.014 120.288 120.300 0.003 0.000 2.490 249 Y HA 0.077 4.627 4.550 0.000 0.000 0.285 249 Y C 2.326 178.228 175.900 0.004 0.000 1.117 249 Y CA 0.344 58.446 58.100 0.004 0.000 1.262 249 Y CB 0.330 38.791 38.460 0.003 0.000 1.043 249 Y HN 0.340 nan 8.280 nan 0.000 0.553 250 E N 0.580 120.858 120.200 0.130 0.000 2.072 250 E HA -0.101 4.249 4.350 0.000 0.000 0.191 250 E C 0.950 177.581 176.600 0.052 0.000 0.985 250 E CA 0.850 57.298 56.400 0.081 0.000 0.801 250 E CB -0.195 29.539 29.700 0.057 0.000 0.750 250 E HN 0.312 nan 8.360 nan 0.000 0.452 251 S N 2.281 118.001 115.700 0.032 0.000 2.575 251 S HA -0.038 4.432 4.470 0.000 0.000 0.295 251 S C 0.461 175.078 174.600 0.028 0.000 1.267 251 S CA -0.333 57.880 58.200 0.021 0.000 1.074 251 S CB 0.741 63.945 63.200 0.006 0.000 0.829 251 S HN 0.010 nan 8.310 nan 0.000 0.497 258 E N 1.454 121.646 120.200 -0.014 0.000 2.110 258 E HA -0.081 4.269 4.350 0.000 0.000 0.193 258 E C 1.551 178.107 176.600 -0.074 0.000 0.988 258 E CA 1.647 58.009 56.400 -0.063 0.000 0.804 258 E CB 0.060 29.762 29.700 0.004 0.000 0.745 258 E HN 0.652 nan 8.360 nan 0.000 0.458 259 E N -0.046 120.131 120.200 -0.038 0.000 2.208 259 E HA -0.078 4.272 4.350 0.000 0.000 0.193 259 E C 1.915 178.490 176.600 -0.042 0.000 0.988 259 E CA 0.684 57.068 56.400 -0.026 0.000 0.828 259 E CB 0.144 29.844 29.700 -0.001 0.000 0.763 259 E HN 0.077 nan 8.360 nan 0.000 0.478 260 V N 1.429 121.300 119.914 -0.073 0.000 2.379 260 V HA -0.216 3.904 4.120 0.000 0.000 0.245 260 V C 2.234 178.264 176.094 -0.108 0.000 1.044 260 V CA 1.319 63.575 62.300 -0.073 0.000 1.036 260 V CB -0.325 31.458 31.823 -0.067 0.000 0.664 260 V HN 0.264 nan 8.190 nan 0.000 0.453 261 L N -0.136 120.966 121.223 -0.201 0.000 2.093 261 L HA -0.168 4.172 4.340 0.000 0.000 0.208 261 L C 2.641 179.468 176.870 -0.072 0.000 1.085 261 L CA 1.612 56.360 54.840 -0.154 0.000 0.755 261 L CB -0.510 41.429 42.059 -0.200 0.000 0.904 261 L HN 0.369 nan 8.230 nan 0.000 0.435 262 E N 0.761 120.923 120.200 -0.062 0.000 2.051 262 E HA -0.203 4.147 4.350 0.000 0.000 0.192 262 E C 2.118 178.707 176.600 -0.018 0.000 0.991 262 E CA 1.603 57.984 56.400 -0.031 0.000 0.799 262 E CB -0.138 29.547 29.700 -0.025 0.000 0.748 262 E HN 0.348 nan 8.360 nan 0.000 0.449 263 A N -0.001 122.809 122.820 -0.017 0.000 2.019 263 A HA -0.017 4.303 4.320 0.000 0.000 0.219 263 A C 2.381 179.967 177.584 0.004 0.000 1.164 263 A CA 1.688 53.723 52.037 -0.002 0.000 0.644 263 A CB -1.105 17.897 19.000 0.003 0.000 0.805 263 A HN 0.404 nan 8.150 nan 0.000 0.449 264 G N -0.358 108.441 108.800 -0.002 0.000 2.394 264 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 264 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 264 G C 1.665 176.573 174.900 0.014 0.000 1.165 264 G CA 0.877 45.983 45.100 0.011 0.000 0.784 264 G HN 0.540 nan 8.290 nan 0.000 0.535 265 K N 0.072 120.475 120.400 0.004 0.000 2.097 265 K HA -0.067 4.253 4.320 0.000 0.000 0.206 265 K C 2.686 179.291 176.600 0.008 0.000 1.049 265 K CA 1.156 57.447 56.287 0.008 0.000 0.933 265 K CB -0.146 32.354 32.500 0.001 0.000 0.717 265 K HN 0.345 nan 8.250 nan 0.000 0.442 266 Q N 0.032 119.835 119.800 0.005 0.000 2.119 266 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 266 Q C 2.152 178.157 176.000 0.010 0.000 0.972 266 Q CA 1.248 57.052 55.803 0.002 0.000 0.847 266 Q CB -0.081 28.656 28.738 -0.002 0.000 0.903 266 Q HN 0.320 nan 8.270 nan 0.000 0.433 267 A N 1.044 123.876 122.820 0.020 0.000 1.930 267 A HA -0.103 4.217 4.320 0.000 0.000 0.217 267 A C 2.280 179.890 177.584 0.042 0.000 1.175 267 A CA 1.470 53.530 52.037 0.037 0.000 0.627 267 A CB -0.690 18.334 19.000 0.040 0.000 0.815 267 A HN 0.392 nan 8.150 nan 0.000 0.443 268 A N -1.082 121.759 122.820 0.034 0.000 1.908 268 A HA -0.195 4.125 4.320 0.000 0.000 0.218 268 A C 2.095 179.697 177.584 0.030 0.000 1.181 268 A CA 1.731 53.789 52.037 0.036 0.000 0.627 268 A CB -0.441 18.578 19.000 0.032 0.000 0.818 268 A HN 0.466 nan 8.150 nan 0.000 0.445 269 Q N -0.389 119.422 119.800 0.018 0.000 2.167 269 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 269 Q C 1.999 178.003 176.000 0.007 0.000 0.970 269 Q CA 1.786 57.594 55.803 0.009 0.000 0.855 269 Q CB -0.355 28.382 28.738 -0.002 0.000 0.911 269 Q HN 0.826 nan 8.270 nan 0.000 0.438 270 K N 0.498 120.903 120.400 0.009 0.000 2.057 270 K HA -0.050 4.270 4.320 0.000 0.000 0.206 270 K C 2.080 178.716 176.600 0.060 0.000 1.050 270 K CA 0.553 56.838 56.287 -0.004 0.000 0.935 270 K CB -0.105 32.393 32.500 -0.004 0.000 0.715 270 K HN 0.134 nan 8.250 nan 0.000 0.439 271 L N 1.042 122.317 121.223 0.087 0.000 2.046 271 L HA -0.187 4.153 4.340 0.000 0.000 0.208 271 L C 2.034 178.949 176.870 0.075 0.000 1.077 271 L CA 1.575 56.479 54.840 0.107 0.000 0.747 271 L CB -0.223 41.874 42.059 0.064 0.000 0.896 271 L HN 0.359 nan 8.230 nan 0.000 0.432 272 E N -0.656 119.572 120.200 0.047 0.000 2.085 272 E HA -0.332 4.018 4.350 0.000 0.000 0.194 272 E C 2.017 178.641 176.600 0.040 0.000 0.994 272 E CA 1.564 57.981 56.400 0.030 0.000 0.801 272 E CB -0.017 29.695 29.700 0.019 0.000 0.743 272 E HN 0.401 nan 8.360 nan 0.000 0.453 273 Q N 0.228 120.055 119.800 0.046 0.000 2.079 273 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 273 Q C 1.827 177.899 176.000 0.120 0.000 0.974 273 Q CA 1.198 57.029 55.803 0.046 0.000 0.840 273 Q CB -0.340 28.398 28.738 0.001 0.000 0.898 273 Q HN 0.220 nan 8.270 nan 0.000 0.430 274 F N -0.014 119.896 119.950 -0.066 0.000 2.069 274 F HA -0.171 4.356 4.527 0.000 0.000 0.298 274 F C 1.970 177.741 175.800 -0.049 0.000 1.113 274 F CA 1.326 59.286 58.000 -0.066 0.000 1.214 274 F CB -0.852 38.089 39.000 -0.097 0.000 0.978 274 F HN 0.009 nan 8.300 nan 0.000 0.474 275 V N -0.505 119.389 119.914 -0.033 0.000 2.332 275 V HA -0.306 3.814 4.120 0.000 0.000 0.248 275 V C 2.553 178.653 176.094 0.009 0.000 1.055 275 V CA 2.013 64.269 62.300 -0.073 0.000 1.038 275 V CB -1.114 30.681 31.823 -0.046 0.000 0.651 275 V HN 0.321 nan 8.190 nan 0.000 0.450 276 S N -0.011 115.706 115.700 0.028 0.000 2.356 276 S HA -0.125 4.345 4.470 0.000 0.000 0.223 276 S C 1.911 176.537 174.600 0.043 0.000 1.032 276 S CA 1.556 59.775 58.200 0.031 0.000 1.005 276 S CB -0.368 62.848 63.200 0.026 0.000 0.867 276 S HN 0.469 nan 8.310 nan 0.000 0.449 277 L N 0.788 122.050 121.223 0.065 0.000 2.083 277 L HA -0.091 4.249 4.340 0.000 0.000 0.209 277 L C 2.058 178.966 176.870 0.063 0.000 1.083 277 L CA 0.626 55.510 54.840 0.074 0.000 0.752 277 L CB -0.471 41.660 42.059 0.120 0.000 0.899 277 L HN 0.273 nan 8.230 nan 0.000 0.433 278 L N -0.753 120.499 121.223 0.048 0.000 2.265 278 L HA -0.180 4.160 4.340 0.000 0.000 0.215 278 L C 2.467 179.373 176.870 0.060 0.000 1.117 278 L CA 1.460 56.317 54.840 0.028 0.000 0.782 278 L CB -0.815 41.252 42.059 0.013 0.000 0.914 278 L HN 0.273 nan 8.230 nan 0.000 0.441 279 M N -0.937 118.705 119.600 0.069 0.000 2.144 279 M HA -0.179 4.301 4.480 0.000 0.000 0.260 279 M C 2.292 178.617 176.300 0.042 0.000 1.067 279 M CA 1.791 57.130 55.300 0.064 0.000 1.095 279 M CB -1.360 31.266 32.600 0.043 0.000 1.365 279 M HN 0.304 nan 8.290 nan 0.000 0.406 280 A N -1.094 121.745 122.820 0.031 0.000 2.121 280 A HA -0.029 4.291 4.320 0.000 0.000 0.218 280 A C 2.302 179.893 177.584 0.012 0.000 1.154 280 A CA 1.545 53.595 52.037 0.022 0.000 0.679 280 A CB -0.467 18.547 19.000 0.022 0.000 0.795 280 A HN 0.489 nan 8.150 nan 0.000 0.458 281 S N -0.600 115.101 115.700 0.002 0.000 2.524 281 S HA 0.266 4.736 4.470 0.000 0.000 0.216 281 S C 0.544 175.117 174.600 -0.046 0.000 0.987 281 S CA -0.331 57.853 58.200 -0.027 0.000 0.909 281 S CB -0.150 63.019 63.200 -0.053 0.000 0.781 281 S HN 0.498 nan 8.310 nan 0.000 0.521 282 I N 4.658 125.218 120.570 -0.017 0.000 2.533 282 I HA 0.119 4.289 4.170 0.000 0.000 0.284 282 I C -1.888 174.232 176.117 0.004 0.000 1.109 282 I CA -1.937 59.363 61.300 0.000 0.000 1.412 282 I CB 0.436 38.480 38.000 0.073 0.000 1.396 282 I HN 0.040 nan 8.210 nan 0.000 0.543 283 P HA 0.128 nan 4.420 nan 0.000 0.270 283 P C 0.020 177.327 177.300 0.012 0.000 1.227 283 P CA 0.046 63.147 63.100 0.002 0.000 0.788 283 P CB 0.773 32.471 31.700 -0.003 0.000 0.926 284 V N 0.000 119.920 119.914 0.010 0.000 2.409 284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 284 V CA 0.000 62.308 62.300 0.013 0.000 1.235 284 V CB 0.000 31.832 31.823 0.015 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556