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 3h3x_1_B DATA FIRST_RESID 3 DATA SEQUENCE AKHRPSVVWL HNAECTGCTE AAIRTIKPYI DALILDTISL DYQETIMAAA DATA SEQUENCE GEAAEAALHQ ALEGKDGYYL VVEGGLPTID GGQWGMVAGH PMIETTKKAA DATA SEQUENCE AKAKGIICIG TCSAYGGVQK AKPNPSQAKG VSEALGVKTI NIPGCPPNPI DATA SEQUENCE NFVGAVVHVL TKGIPDLDEN GRPKLFYGEL VHDNCPRLPH FEASEFAPSF DATA SEQUENCE DSEEAKKGFC LYELGCKGPV TYNNCPKVLF NQVNWPVQAG HPCLGCSEPD DATA SEQUENCE FWDTMTPFYE QG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.613 177.584 0.049 0.000 1.274 3 A CA 0.000 52.058 52.037 0.034 0.000 0.836 3 A CB 0.000 19.020 19.000 0.033 0.000 0.831 4 K N 3.171 123.599 120.400 0.047 0.000 2.350 4 K HA 0.323 4.643 4.320 -0.001 0.000 0.279 4 K C 0.215 176.867 176.600 0.087 0.000 1.027 4 K CA -0.170 56.158 56.287 0.069 0.000 0.969 4 K CB 0.521 33.054 32.500 0.054 0.000 0.954 4 K HN 0.733 nan 8.250 nan 0.000 0.474 5 H N 3.663 122.753 119.070 0.033 0.000 2.928 5 H HA 0.062 4.618 4.556 -0.001 0.000 0.338 5 H C -0.707 174.651 175.328 0.050 0.000 1.047 5 H CA 0.273 56.346 56.048 0.042 0.000 1.435 5 H CB 0.603 30.390 29.762 0.043 0.000 1.428 5 H HN 0.582 nan 8.280 nan 0.000 0.590 6 R N 5.857 126.093 120.500 -0.440 0.000 2.294 6 R HA 0.257 4.596 4.340 -0.001 0.000 0.319 6 R C -2.423 173.698 176.300 -0.299 0.000 0.984 6 R CA -1.908 54.049 56.100 -0.237 0.000 0.861 6 R CB 1.124 31.348 30.300 -0.126 0.000 1.104 6 R HN 0.542 nan 8.270 nan 0.000 0.451 7 P HA -0.082 nan 4.420 nan 0.000 0.261 7 P C -0.411 177.004 177.300 0.191 0.000 1.183 7 P CA 0.265 63.483 63.100 0.197 0.000 0.761 7 P CB 0.751 32.589 31.700 0.230 0.000 0.785 8 S N 2.937 118.801 115.700 0.273 0.000 2.510 8 S HA 0.263 4.733 4.470 -0.001 0.000 0.279 8 S C -0.306 174.497 174.600 0.339 0.000 1.284 8 S CA -0.406 57.950 58.200 0.261 0.000 1.059 8 S CB -0.213 63.160 63.200 0.288 0.000 0.901 8 S HN 0.151 nan 8.310 nan 0.000 0.491 9 V N 6.486 126.571 119.914 0.285 0.000 2.444 9 V HA 0.407 4.526 4.120 -0.001 0.000 0.294 9 V C -0.376 175.898 176.094 0.301 0.000 1.022 9 V CA -0.762 61.730 62.300 0.321 0.000 0.850 9 V CB 1.759 33.755 31.823 0.287 0.000 0.992 9 V HN 0.728 nan 8.190 nan 0.000 0.426 10 V N 4.597 124.685 119.914 0.289 0.000 2.407 10 V HA 0.404 4.524 4.120 -0.001 0.000 0.278 10 V C -0.609 175.681 176.094 0.327 0.000 1.037 10 V CA -0.512 61.934 62.300 0.242 0.000 0.900 10 V CB 1.646 33.462 31.823 -0.010 0.000 0.983 10 V HN 0.871 nan 8.190 nan 0.000 0.459 11 W N 7.079 128.499 121.300 0.200 0.000 2.471 11 W HA 0.635 5.295 4.660 -0.000 0.000 0.318 11 W C -1.452 175.166 176.519 0.165 0.000 1.034 11 W CA -1.169 56.255 57.345 0.132 0.000 1.224 11 W CB 1.451 30.962 29.460 0.084 0.000 1.335 11 W HN 0.399 nan 8.180 nan 0.000 0.452 12 L N 5.684 127.126 121.223 0.365 0.000 2.325 12 L HA 0.342 4.682 4.340 -0.001 0.000 0.278 12 L C -0.586 176.411 176.870 0.210 0.000 1.023 12 L CA -1.059 53.977 54.840 0.327 0.000 0.811 12 L CB 1.725 43.891 42.059 0.178 0.000 1.249 12 L HN 0.298 nan 8.230 nan 0.000 0.431 13 H N 1.090 120.351 119.070 0.318 0.000 2.481 13 H HA 0.391 4.947 4.556 -0.000 0.000 0.333 13 H C -0.569 174.858 175.328 0.165 0.000 1.066 13 H CA -0.344 55.844 56.048 0.233 0.000 1.209 13 H CB 1.335 31.200 29.762 0.173 0.000 1.445 13 H HN 0.578 nan 8.280 nan 0.000 0.488 14 N N 1.110 119.944 118.700 0.224 0.000 2.123 14 N HA 0.429 5.169 4.740 -0.001 0.000 0.202 14 N C -0.274 175.325 175.510 0.147 0.000 1.383 14 N CA -0.618 52.530 53.050 0.163 0.000 0.990 14 N CB 0.386 38.943 38.487 0.116 0.000 1.258 14 N HN 0.506 nan 8.380 nan 0.000 0.335 15 A N 0.916 123.806 122.820 0.116 0.000 2.805 15 A HA 0.340 4.659 4.320 -0.001 0.000 0.301 15 A C -0.891 176.754 177.584 0.103 0.000 1.557 15 A CA 0.157 52.254 52.037 0.100 0.000 1.254 15 A CB -1.074 17.976 19.000 0.084 0.000 1.114 15 A HN 0.522 nan 8.150 nan 0.000 0.553 16 E N -0.045 120.225 120.200 0.117 0.000 2.429 16 E HA 0.455 4.805 4.350 -0.001 0.000 0.276 16 E C 0.125 176.789 176.600 0.107 0.000 0.953 16 E CA -0.300 56.178 56.400 0.131 0.000 0.787 16 E CB 0.281 30.097 29.700 0.194 0.000 1.307 16 E HN 0.505 nan 8.360 nan 0.000 0.458 17 C N -1.088 118.275 119.300 0.104 0.000 2.906 17 C HA 0.410 4.869 4.460 -0.001 0.000 0.274 17 C C 0.633 175.668 174.990 0.076 0.000 1.257 17 C CA 0.475 59.538 59.018 0.075 0.000 1.695 17 C CB -1.372 26.410 27.740 0.070 0.000 1.958 17 C HN 0.820 nan 8.230 nan 0.000 0.619 18 T N -0.165 114.463 114.554 0.122 0.000 5.975 18 T HA -0.181 4.168 4.350 -0.001 0.000 0.273 18 T C 1.182 175.940 174.700 0.096 0.000 2.189 18 T CA 1.336 63.509 62.100 0.123 0.000 3.660 18 T CB -2.072 66.809 68.868 0.021 0.000 1.044 18 T HN 0.903 nan 8.240 nan 0.000 1.166 19 G N -0.413 108.443 108.800 0.094 0.000 2.443 19 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.219 19 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.219 19 G C 1.655 176.605 174.900 0.084 0.000 1.131 19 G CA 1.273 46.419 45.100 0.076 0.000 0.775 19 G HN 0.700 nan 8.290 nan 0.000 0.547 20 C N 0.195 119.561 119.300 0.110 0.000 2.475 20 C HA 0.058 4.517 4.460 -0.001 0.000 0.279 20 C C 3.182 178.247 174.990 0.125 0.000 1.322 20 C CA 1.330 60.403 59.018 0.091 0.000 1.734 20 C CB -0.735 27.047 27.740 0.069 0.000 2.005 20 C HN 0.419 nan 8.230 nan 0.000 0.495 21 T N 0.737 115.396 114.554 0.174 0.000 2.746 21 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 21 T C 1.761 176.467 174.700 0.010 0.000 1.039 21 T CA 1.282 63.421 62.100 0.066 0.000 1.142 21 T CB -0.246 68.627 68.868 0.008 0.000 0.866 21 T HN 0.567 nan 8.240 nan 0.000 0.444 22 E N 1.071 121.290 120.200 0.031 0.000 2.106 22 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 22 E C 2.561 179.190 176.600 0.047 0.000 0.984 22 E CA 1.042 57.456 56.400 0.024 0.000 0.806 22 E CB -0.323 29.391 29.700 0.023 0.000 0.750 22 E HN 0.501 nan 8.360 nan 0.000 0.458 23 A N 1.732 124.590 122.820 0.064 0.000 1.873 23 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 23 A C 2.477 180.119 177.584 0.097 0.000 1.186 23 A CA 1.922 54.011 52.037 0.087 0.000 0.616 23 A CB -0.661 18.399 19.000 0.099 0.000 0.823 23 A HN 0.265 nan 8.150 nan 0.000 0.442 24 A N 0.925 123.800 122.820 0.092 0.000 1.884 24 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 24 A C 2.067 179.742 177.584 0.152 0.000 1.197 24 A CA 1.905 54.042 52.037 0.167 0.000 0.637 24 A CB -1.003 18.140 19.000 0.239 0.000 0.827 24 A HN 1.158 nan 8.150 nan 0.000 0.450 25 I N -3.863 116.761 120.570 0.090 0.000 3.334 25 I HA -0.020 4.149 4.170 -0.001 0.000 0.282 25 I C 1.372 177.541 176.117 0.086 0.000 1.313 25 I CA 0.579 61.927 61.300 0.079 0.000 1.396 25 I CB -0.153 37.868 38.000 0.035 0.000 1.054 25 I HN 0.031 nan 8.210 nan 0.000 0.495 26 R N 1.055 121.603 120.500 0.081 0.000 2.313 26 R HA 0.123 4.463 4.340 -0.001 0.000 0.199 26 R C 0.921 177.231 176.300 0.017 0.000 0.958 26 R CA 0.181 56.322 56.100 0.069 0.000 1.047 26 R CB -0.973 29.375 30.300 0.079 0.000 0.955 26 R HN 0.369 nan 8.270 nan 0.000 0.481 27 T N 1.574 116.138 114.554 0.016 0.000 2.934 27 T HA 0.088 4.438 4.350 -0.001 0.000 0.306 27 T C 1.407 175.950 174.700 -0.261 0.000 1.042 27 T CA 0.076 62.140 62.100 -0.061 0.000 1.145 27 T CB 0.331 69.205 68.868 0.009 0.000 0.982 27 T HN 0.389 nan 8.240 nan 0.000 0.544 28 I N 1.459 121.804 120.570 -0.375 0.000 4.154 28 I HA 0.542 4.712 4.170 -0.001 0.000 0.334 28 I C 0.598 176.423 176.117 -0.486 0.000 1.371 28 I CA -0.263 60.567 61.300 -0.783 0.000 1.110 28 I CB 0.289 37.916 38.000 -0.623 0.000 1.085 28 I HN 0.368 nan 8.210 nan 0.000 0.398 29 K N 3.657 123.910 120.400 -0.244 0.000 2.827 29 K HA 0.461 4.781 4.320 -0.001 0.000 0.186 29 K C -2.638 173.921 176.600 -0.068 0.000 1.093 29 K CA -1.390 54.823 56.287 -0.123 0.000 0.993 29 K CB 1.109 33.554 32.500 -0.093 0.000 1.199 29 K HN 0.135 nan 8.250 nan 0.000 0.598 30 P HA 0.213 nan 4.420 nan 0.000 0.287 30 P C -0.563 176.715 177.300 -0.037 0.000 1.296 30 P CA -0.503 62.588 63.100 -0.015 0.000 0.811 30 P CB 0.711 32.440 31.700 0.048 0.000 1.211 31 Y N -0.420 119.893 120.300 0.023 0.000 2.550 31 Y HA -0.039 4.511 4.550 -0.001 0.000 0.343 31 Y C 2.147 178.068 175.900 0.035 0.000 1.245 31 Y CA 0.122 58.239 58.100 0.028 0.000 1.462 31 Y CB 0.029 38.501 38.460 0.020 0.000 1.340 31 Y HN 0.190 nan 8.280 nan 0.000 0.604 32 I N 1.893 122.590 120.570 0.211 0.000 2.248 32 I HA -0.326 3.843 4.170 -0.001 0.000 0.248 32 I C 2.029 178.213 176.117 0.113 0.000 1.107 32 I CA 1.800 63.184 61.300 0.141 0.000 1.373 32 I CB -0.555 37.515 38.000 0.117 0.000 1.055 32 I HN 0.838 nan 8.210 nan 0.000 0.418 33 D N 0.655 121.122 120.400 0.111 0.000 2.097 33 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 33 D C 2.059 178.398 176.300 0.066 0.000 0.984 33 D CA 1.471 55.510 54.000 0.065 0.000 0.826 33 D CB -0.928 39.891 40.800 0.032 0.000 0.973 33 D HN 0.384 nan 8.370 nan 0.000 0.460 34 A N 0.762 123.636 122.820 0.090 0.000 1.908 34 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 34 A C 2.338 179.960 177.584 0.063 0.000 1.181 34 A CA 1.607 53.689 52.037 0.076 0.000 0.627 34 A CB -1.005 18.054 19.000 0.099 0.000 0.818 34 A HN 0.271 nan 8.150 nan 0.000 0.445 35 L N 0.412 121.680 121.223 0.075 0.000 1.990 35 L HA -0.182 4.157 4.340 -0.001 0.000 0.213 35 L C 2.354 179.260 176.870 0.060 0.000 1.072 35 L CA 2.501 57.379 54.840 0.064 0.000 0.755 35 L CB -0.429 41.680 42.059 0.083 0.000 0.889 35 L HN 0.628 nan 8.230 nan 0.000 0.432 36 I N -4.268 116.342 120.570 0.066 0.000 3.251 36 I HA -0.066 4.104 4.170 -0.001 0.000 0.277 36 I C 1.692 177.831 176.117 0.037 0.000 1.268 36 I CA 0.858 62.193 61.300 0.058 0.000 1.449 36 I CB -0.172 37.864 38.000 0.060 0.000 1.083 36 I HN 0.180 nan 8.210 nan 0.000 0.464 37 L N 0.373 121.615 121.223 0.033 0.000 2.408 37 L HA 0.189 4.528 4.340 -0.001 0.000 0.215 37 L C 1.428 178.309 176.870 0.017 0.000 1.081 37 L CA 0.430 55.283 54.840 0.021 0.000 0.840 37 L CB -0.137 41.934 42.059 0.020 0.000 1.002 37 L HN 0.156 nan 8.230 nan 0.000 0.468 38 D N -1.862 118.552 120.400 0.022 0.000 2.531 38 D HA 0.029 4.669 4.640 -0.001 0.000 0.263 38 D C 1.889 178.197 176.300 0.013 0.000 1.057 38 D CA 0.890 54.901 54.000 0.017 0.000 0.909 38 D CB 0.345 41.158 40.800 0.022 0.000 1.236 38 D HN 0.022 nan 8.370 nan 0.000 0.494 39 T N 1.070 115.635 114.554 0.017 0.000 3.045 39 T HA 0.243 4.592 4.350 -0.001 0.000 0.239 39 T C 1.273 175.980 174.700 0.010 0.000 1.008 39 T CA 0.150 62.256 62.100 0.011 0.000 1.143 39 T CB 0.582 69.455 68.868 0.009 0.000 0.894 39 T HN 0.157 nan 8.240 nan 0.000 0.451 40 I N -1.390 119.195 120.570 0.024 0.000 3.023 40 I HA 0.763 4.933 4.170 -0.001 0.000 0.312 40 I C -0.622 175.514 176.117 0.031 0.000 1.056 40 I CA -1.117 60.205 61.300 0.037 0.000 1.033 40 I CB 2.220 40.261 38.000 0.067 0.000 1.233 40 I HN -0.163 nan 8.210 nan 0.000 0.462 41 S N 3.244 118.965 115.700 0.035 0.000 2.474 41 S HA 0.421 4.891 4.470 -0.001 0.000 0.320 41 S C -0.632 174.029 174.600 0.100 0.000 1.067 41 S CA -0.580 57.642 58.200 0.037 0.000 1.127 41 S CB 0.291 63.482 63.200 -0.016 0.000 0.971 41 S HN 0.503 nan 8.310 nan 0.000 0.472 42 L N 5.407 126.695 121.223 0.107 0.000 2.363 42 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 42 L C 0.253 177.200 176.870 0.128 0.000 1.106 42 L CA 0.533 55.463 54.840 0.149 0.000 0.859 42 L CB 0.371 42.515 42.059 0.140 0.000 1.223 42 L HN 0.559 nan 8.230 nan 0.000 0.446 43 D N 3.670 124.169 120.400 0.165 0.000 2.360 43 D HA 0.063 4.703 4.640 -0.001 0.000 0.210 43 D C -0.896 175.533 176.300 0.215 0.000 1.047 43 D CA 0.730 54.821 54.000 0.152 0.000 0.854 43 D CB 0.224 41.106 40.800 0.138 0.000 0.936 43 D HN 0.456 nan 8.370 nan 0.000 0.514 44 Y N 0.547 120.895 120.300 0.081 0.000 2.376 44 Y HA 0.330 4.879 4.550 -0.001 0.000 0.321 44 Y C -1.737 174.232 175.900 0.115 0.000 1.189 44 Y CA -0.617 57.526 58.100 0.072 0.000 1.069 44 Y CB 1.391 39.885 38.460 0.056 0.000 1.292 44 Y HN -0.368 nan 8.280 nan 0.000 0.430 45 Q N 5.246 124.822 119.800 -0.374 0.000 3.088 45 Q HA 0.156 4.496 4.340 -0.001 0.000 0.205 45 Q C -0.402 175.375 176.000 -0.371 0.000 0.782 45 Q CA -0.081 55.562 55.803 -0.267 0.000 0.897 45 Q CB 1.404 30.006 28.738 -0.226 0.000 1.495 45 Q HN 1.080 nan 8.270 nan 0.000 0.459 46 E N -0.038 119.947 120.200 -0.358 0.000 2.160 46 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 46 E C 1.017 177.431 176.600 -0.310 0.000 0.991 46 E CA 2.059 58.245 56.400 -0.356 0.000 0.810 46 E CB 0.481 30.044 29.700 -0.228 0.000 0.742 46 E HN 0.593 nan 8.360 nan 0.000 0.466 47 T N 0.900 115.245 114.554 -0.349 0.000 2.788 47 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 47 T C 1.967 176.538 174.700 -0.214 0.000 1.044 47 T CA 1.493 63.413 62.100 -0.301 0.000 1.139 47 T CB -0.161 68.523 68.868 -0.307 0.000 0.867 47 T HN 0.376 nan 8.240 nan 0.000 0.454 48 I N -1.557 118.886 120.570 -0.212 0.000 4.403 48 I HA 0.399 4.569 4.170 -0.001 0.000 0.331 48 I C 0.682 176.716 176.117 -0.137 0.000 1.327 48 I CA -0.669 60.536 61.300 -0.158 0.000 1.175 48 I CB -0.167 37.748 38.000 -0.142 0.000 1.165 48 I HN 0.107 nan 8.210 nan 0.000 0.413 49 M N 1.107 120.606 119.600 -0.168 0.000 2.240 49 M HA 0.539 5.019 4.480 -0.001 0.000 0.333 49 M C 1.113 177.349 176.300 -0.106 0.000 1.110 49 M CA 0.618 55.835 55.300 -0.139 0.000 1.173 49 M CB 1.250 33.735 32.600 -0.192 0.000 1.458 49 M HN 0.055 nan 8.290 nan 0.000 0.458 50 A N 2.919 125.695 122.820 -0.072 0.000 1.898 50 A HA 0.353 4.673 4.320 -0.001 0.000 0.214 50 A C 1.345 178.901 177.584 -0.047 0.000 1.183 50 A CA 0.923 52.928 52.037 -0.053 0.000 0.622 50 A CB -0.839 18.140 19.000 -0.035 0.000 0.824 50 A HN 1.035 nan 8.150 nan 0.000 0.444 51 A N -0.342 122.454 122.820 -0.041 0.000 2.498 51 A HA 0.530 4.850 4.320 -0.001 0.000 0.239 51 A C 0.416 177.977 177.584 -0.037 0.000 1.068 51 A CA 0.447 52.468 52.037 -0.027 0.000 0.766 51 A CB -0.221 18.775 19.000 -0.008 0.000 1.003 51 A HN 1.466 nan 8.150 nan 0.000 0.497 52 A N 1.188 123.995 122.820 -0.022 0.000 2.435 52 A HA 0.886 5.206 4.320 -0.001 0.000 0.296 52 A C 1.020 178.604 177.584 -0.000 0.000 1.147 52 A CA 0.263 52.289 52.037 -0.019 0.000 0.775 52 A CB 0.492 19.476 19.000 -0.025 0.000 1.340 52 A HN 2.825 nan 8.150 nan 0.000 0.427 53 G N 0.371 109.175 108.800 0.007 0.000 2.634 53 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.309 53 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.309 53 G C 0.775 175.687 174.900 0.020 0.000 1.265 53 G CA 0.933 46.041 45.100 0.015 0.000 0.998 53 G HN 0.914 nan 8.290 nan 0.000 0.551 54 E N 0.677 120.886 120.200 0.014 0.000 2.110 54 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 54 E C 2.982 179.581 176.600 -0.001 0.000 0.988 54 E CA 1.321 57.728 56.400 0.011 0.000 0.804 54 E CB -0.290 29.420 29.700 0.017 0.000 0.745 54 E HN 0.698 nan 8.360 nan 0.000 0.458 55 A N 1.878 124.701 122.820 0.005 0.000 1.877 55 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 55 A C 2.465 180.057 177.584 0.013 0.000 1.186 55 A CA 1.817 53.858 52.037 0.006 0.000 0.620 55 A CB -0.660 18.343 19.000 0.005 0.000 0.822 55 A HN 0.294 nan 8.150 nan 0.000 0.443 56 A N -0.551 122.286 122.820 0.029 0.000 1.877 56 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 56 A C 2.064 179.725 177.584 0.129 0.000 1.186 56 A CA 1.822 53.913 52.037 0.091 0.000 0.620 56 A CB -0.576 18.473 19.000 0.082 0.000 0.822 56 A HN 0.667 nan 8.150 nan 0.000 0.443 57 E N -0.188 120.019 120.200 0.011 0.000 2.110 57 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 57 E C 2.095 178.401 176.600 -0.491 0.000 0.988 57 E CA 0.921 57.208 56.400 -0.188 0.000 0.804 57 E CB -0.227 29.396 29.700 -0.128 0.000 0.745 57 E HN 0.541 nan 8.360 nan 0.000 0.458 58 A N 1.022 123.688 122.820 -0.257 0.000 1.972 58 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 58 A C 2.321 179.850 177.584 -0.091 0.000 1.169 58 A CA 1.593 53.524 52.037 -0.176 0.000 0.635 58 A CB -0.544 18.435 19.000 -0.034 0.000 0.810 58 A HN 0.398 nan 8.150 nan 0.000 0.446 59 A N -0.570 122.233 122.820 -0.028 0.000 1.930 59 A HA 0.047 4.367 4.320 -0.001 0.000 0.217 59 A C 2.082 179.685 177.584 0.031 0.000 1.175 59 A CA 1.569 53.634 52.037 0.048 0.000 0.627 59 A CB -0.530 18.541 19.000 0.118 0.000 0.815 59 A HN 0.597 nan 8.150 nan 0.000 0.443 60 L N -0.091 121.087 121.223 -0.076 0.000 1.994 60 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 60 L C 2.267 179.057 176.870 -0.132 0.000 1.071 60 L CA 2.491 57.156 54.840 -0.291 0.000 0.745 60 L CB -1.068 40.557 42.059 -0.722 0.000 0.892 60 L HN 0.601 nan 8.230 nan 0.000 0.431 61 H N -1.539 117.461 119.070 -0.117 0.000 2.422 61 H HA -0.165 4.391 4.556 -0.001 0.000 0.298 61 H C 2.178 177.473 175.328 -0.055 0.000 1.098 61 H CA 1.188 57.184 56.048 -0.087 0.000 1.315 61 H CB 0.104 29.837 29.762 -0.049 0.000 1.382 61 H HN 0.536 nan 8.280 nan 0.000 0.523 62 Q N 0.343 120.190 119.800 0.078 0.000 2.079 62 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 62 Q C 2.657 178.680 176.000 0.038 0.000 0.974 62 Q CA 1.013 56.850 55.803 0.058 0.000 0.840 62 Q CB 0.029 28.799 28.738 0.053 0.000 0.898 62 Q HN 0.478 nan 8.270 nan 0.000 0.430 63 A N 0.541 123.362 122.820 0.001 0.000 1.930 63 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 63 A C 1.967 179.478 177.584 -0.123 0.000 1.175 63 A CA 0.894 52.914 52.037 -0.028 0.000 0.627 63 A CB -0.502 18.471 19.000 -0.045 0.000 0.815 63 A HN 0.289 nan 8.150 nan 0.000 0.443 64 L N -0.612 120.491 121.223 -0.199 0.000 2.217 64 L HA -0.071 4.269 4.340 -0.001 0.000 0.211 64 L C 1.666 178.578 176.870 0.069 0.000 1.107 64 L CA 0.817 55.521 54.840 -0.227 0.000 0.783 64 L CB -0.291 41.658 42.059 -0.184 0.000 0.919 64 L HN 0.310 nan 8.230 nan 0.000 0.442 65 E N 0.349 120.582 120.200 0.055 0.000 2.474 65 E HA 0.127 4.477 4.350 -0.001 0.000 0.195 65 E C 0.928 177.579 176.600 0.085 0.000 1.039 65 E CA -0.017 56.425 56.400 0.070 0.000 0.881 65 E CB 0.155 29.881 29.700 0.045 0.000 0.970 65 E HN 0.254 nan 8.360 nan 0.000 0.486 66 G N 1.430 110.299 108.800 0.116 0.000 2.353 66 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.239 66 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.239 66 G C 0.849 175.804 174.900 0.092 0.000 1.295 66 G CA -0.231 44.940 45.100 0.118 0.000 0.884 66 G HN -0.029 nan 8.290 nan 0.000 0.537 67 K N 0.617 121.051 120.400 0.057 0.000 2.063 67 K HA -0.073 4.247 4.320 -0.001 0.000 0.208 67 K C 1.606 178.201 176.600 -0.008 0.000 1.048 67 K CA 1.677 57.974 56.287 0.017 0.000 0.928 67 K CB 0.164 32.664 32.500 -0.001 0.000 0.713 67 K HN 0.491 nan 8.250 nan 0.000 0.442 68 D N -0.102 120.289 120.400 -0.015 0.000 2.325 68 D HA 0.140 4.780 4.640 -0.001 0.000 0.225 68 D C 0.718 177.003 176.300 -0.024 0.000 1.096 68 D CA 0.711 54.672 54.000 -0.066 0.000 0.844 68 D CB 0.006 40.672 40.800 -0.224 0.000 0.925 68 D HN 0.276 nan 8.370 nan 0.000 0.513 69 G N 1.171 109.978 108.800 0.012 0.000 2.804 69 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.230 69 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.230 69 G C -0.616 174.314 174.900 0.050 0.000 1.386 69 G CA -0.126 44.943 45.100 -0.051 0.000 0.875 69 G HN 0.348 nan 8.290 nan 0.000 0.557 70 Y N -3.768 116.475 120.300 -0.095 0.000 2.638 70 Y HA 0.756 5.305 4.550 -0.000 0.000 0.335 70 Y C -0.899 174.898 175.900 -0.172 0.000 1.155 70 Y CA -2.179 55.901 58.100 -0.034 0.000 1.046 70 Y CB 0.604 39.095 38.460 0.051 0.000 1.303 70 Y HN 0.762 nan 8.280 nan 0.000 0.460 71 Y N 1.532 121.961 120.300 0.215 0.000 2.420 71 Y HA 0.610 5.160 4.550 -0.001 0.000 0.334 71 Y C -0.713 175.351 175.900 0.273 0.000 1.094 71 Y CA -0.998 57.184 58.100 0.137 0.000 1.126 71 Y CB 1.956 40.464 38.460 0.080 0.000 1.217 71 Y HN 0.647 nan 8.280 nan 0.000 0.462 72 L N 3.375 124.801 121.223 0.338 0.000 2.287 72 L HA 0.625 4.965 4.340 -0.001 0.000 0.287 72 L C -1.211 175.721 176.870 0.104 0.000 1.022 72 L CA -0.633 54.356 54.840 0.249 0.000 0.814 72 L CB 1.002 43.195 42.059 0.223 0.000 1.217 72 L HN 0.417 nan 8.230 nan 0.000 0.420 73 V N 6.038 125.955 119.914 0.005 0.000 2.398 73 V HA 0.549 4.669 4.120 -0.001 0.000 0.286 73 V C -0.393 175.495 176.094 -0.343 0.000 1.026 73 V CA -0.591 61.554 62.300 -0.259 0.000 0.868 73 V CB 1.802 33.275 31.823 -0.584 0.000 0.982 73 V HN 0.523 nan 8.190 nan 0.000 0.443 74 V N 4.523 124.261 119.914 -0.294 0.000 2.487 74 V HA 0.516 4.636 4.120 -0.001 0.000 0.298 74 V C -0.252 175.704 176.094 -0.230 0.000 1.028 74 V CA -0.644 61.535 62.300 -0.201 0.000 0.860 74 V CB 1.789 33.567 31.823 -0.074 0.000 0.991 74 V HN 0.951 nan 8.190 nan 0.000 0.427 75 E N 3.163 123.269 120.200 -0.156 0.000 2.199 75 E HA 0.652 5.001 4.350 -0.001 0.000 0.265 75 E C -0.057 176.570 176.600 0.045 0.000 0.882 75 E CA 0.175 56.544 56.400 -0.052 0.000 0.759 75 E CB 1.832 31.559 29.700 0.046 0.000 1.148 75 E HN 1.202 nan 8.360 nan 0.000 0.412 76 G N 1.978 110.813 108.800 0.059 0.000 2.663 76 G HA2 0.047 4.007 3.960 -0.001 0.000 0.686 76 G HA3 0.047 4.007 3.960 -0.001 0.000 0.686 76 G C 0.075 175.015 174.900 0.066 0.000 1.246 76 G CA -0.614 44.538 45.100 0.087 0.000 0.795 76 G HN 0.776 nan 8.290 nan 0.000 0.627 77 G N -1.166 107.678 108.800 0.074 0.000 2.588 77 G HA2 0.662 4.622 3.960 -0.001 0.000 0.281 77 G HA3 0.662 4.622 3.960 -0.001 0.000 0.281 77 G C -0.073 174.864 174.900 0.061 0.000 1.236 77 G CA -0.878 44.260 45.100 0.062 0.000 0.969 77 G HN 1.068 nan 8.290 nan 0.000 0.504 78 L N 1.761 123.014 121.223 0.049 0.000 2.316 78 L HA 0.326 4.666 4.340 -0.001 0.000 0.280 78 L C -2.144 174.747 176.870 0.035 0.000 1.006 78 L CA -1.872 52.996 54.840 0.046 0.000 0.836 78 L CB 2.539 44.620 42.059 0.036 0.000 1.221 78 L HN 0.327 nan 8.230 nan 0.000 0.418 79 P HA 0.116 nan 4.420 nan 0.000 0.282 79 P C 0.420 177.704 177.300 -0.026 0.000 1.274 79 P CA -0.269 62.845 63.100 0.023 0.000 0.770 79 P CB 1.296 33.053 31.700 0.096 0.000 0.867 80 T N 0.642 115.145 114.554 -0.084 0.000 3.001 80 T HA 0.151 4.501 4.350 -0.001 0.000 0.251 80 T C 1.008 175.600 174.700 -0.180 0.000 1.040 80 T CA -0.165 61.877 62.100 -0.097 0.000 0.985 80 T CB -0.215 68.614 68.868 -0.065 0.000 1.011 80 T HN 0.246 nan 8.240 nan 0.000 0.509 81 I N 2.510 122.884 120.570 -0.327 0.000 2.948 81 I HA 0.024 4.194 4.170 -0.001 0.000 0.290 81 I C -0.259 175.585 176.117 -0.456 0.000 1.226 81 I CA 0.653 61.665 61.300 -0.481 0.000 1.413 81 I CB 0.224 37.714 38.000 -0.850 0.000 1.352 81 I HN 0.268 nan 8.210 nan 0.000 0.597 82 D N 5.306 125.518 120.400 -0.314 0.000 2.708 82 D HA -0.193 4.446 4.640 -0.001 0.000 0.236 82 D C 0.721 176.985 176.300 -0.059 0.000 1.146 82 D CA 1.388 55.306 54.000 -0.137 0.000 0.662 82 D CB -1.571 39.207 40.800 -0.036 0.000 1.059 82 D HN 1.109 nan 8.370 nan 0.000 0.428 83 G N -1.191 107.569 108.800 -0.067 0.000 2.249 83 G HA2 0.028 3.987 3.960 -0.001 0.000 0.273 83 G HA3 0.028 3.987 3.960 -0.001 0.000 0.273 83 G C 1.171 176.070 174.900 -0.001 0.000 1.036 83 G CA 0.951 46.037 45.100 -0.023 0.000 0.824 83 G HN 1.605 nan 8.290 nan 0.000 0.504 84 G N -1.543 107.242 108.800 -0.024 0.000 2.148 84 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 84 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 84 G C 0.808 175.760 174.900 0.087 0.000 0.981 84 G CA 1.184 46.295 45.100 0.019 0.000 0.670 84 G HN 0.972 nan 8.290 nan 0.000 0.528 85 Q N -1.535 118.339 119.800 0.123 0.000 2.403 85 Q HA 0.119 4.459 4.340 -0.001 0.000 0.203 85 Q C 1.557 177.771 176.000 0.356 0.000 0.932 85 Q CA 0.273 56.202 55.803 0.209 0.000 0.945 85 Q CB 0.023 28.882 28.738 0.202 0.000 1.045 85 Q HN 0.710 nan 8.270 nan 0.000 0.511 86 W N 0.296 121.605 121.300 0.016 0.000 3.256 86 W HA 0.257 4.917 4.660 -0.000 0.000 0.269 86 W C 0.624 177.154 176.519 0.018 0.000 1.310 86 W CA -0.013 57.340 57.345 0.012 0.000 1.673 86 W CB 0.430 29.895 29.460 0.008 0.000 1.115 86 W HN -0.109 nan 8.180 nan 0.000 0.686 87 G N 0.741 109.681 108.800 0.233 0.000 2.704 87 G HA2 0.571 4.531 3.960 -0.001 0.000 0.279 87 G HA3 0.571 4.531 3.960 -0.001 0.000 0.279 87 G C -0.980 173.997 174.900 0.129 0.000 1.510 87 G CA -0.591 44.601 45.100 0.154 0.000 1.144 87 G HN -0.223 nan 8.290 nan 0.000 0.564 88 M N 1.800 121.463 119.600 0.106 0.000 2.501 88 M HA 0.557 5.036 4.480 -0.001 0.000 0.293 88 M C -1.111 175.243 176.300 0.089 0.000 1.192 88 M CA -0.989 54.369 55.300 0.096 0.000 0.886 88 M CB 2.732 35.374 32.600 0.070 0.000 1.710 88 M HN 0.175 nan 8.290 nan 0.000 0.457 89 V N 1.281 121.260 119.914 0.109 0.000 2.623 89 V HA 0.611 4.731 4.120 -0.001 0.000 0.304 89 V C 0.476 176.633 176.094 0.105 0.000 1.054 89 V CA -0.320 62.046 62.300 0.111 0.000 0.882 89 V CB 1.602 33.517 31.823 0.153 0.000 1.002 89 V HN 1.122 nan 8.190 nan 0.000 0.424 90 A N 3.458 126.310 122.820 0.053 0.000 2.826 90 A HA 0.043 4.363 4.320 -0.001 0.000 0.274 90 A C 1.714 179.169 177.584 -0.214 0.000 1.443 90 A CA 1.472 53.514 52.037 0.009 0.000 0.833 90 A CB -1.567 17.511 19.000 0.130 0.000 1.023 90 A HN 2.814 nan 8.150 nan 0.000 0.600 91 G N -2.527 106.161 108.800 -0.186 0.000 2.143 91 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.249 91 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.249 91 G C -0.173 174.508 174.900 -0.366 0.000 0.981 91 G CA 0.640 45.575 45.100 -0.276 0.000 0.665 91 G HN 1.671 nan 8.290 nan 0.000 0.528 92 H N 0.148 119.250 119.070 0.053 0.000 2.489 92 H HA 0.403 4.958 4.556 -0.000 0.000 0.343 92 H C -2.501 172.861 175.328 0.057 0.000 1.086 92 H CA -2.176 53.903 56.048 0.052 0.000 1.198 92 H CB 1.792 31.586 29.762 0.053 0.000 1.490 92 H HN 0.031 nan 8.280 nan 0.000 0.504 93 P HA -0.004 nan 4.420 nan 0.000 0.264 93 P C 1.016 178.388 177.300 0.121 0.000 1.183 93 P CA 0.293 63.468 63.100 0.125 0.000 0.763 93 P CB 0.750 32.508 31.700 0.097 0.000 0.807 94 M N 3.127 122.793 119.600 0.111 0.000 2.108 94 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 94 M C 1.995 178.340 176.300 0.076 0.000 1.066 94 M CA 1.880 57.241 55.300 0.102 0.000 1.107 94 M CB -0.623 32.040 32.600 0.106 0.000 1.356 94 M HN 0.386 nan 8.290 nan 0.000 0.406 95 I N 0.415 121.022 120.570 0.062 0.000 2.264 95 I HA -0.323 3.846 4.170 -0.001 0.000 0.248 95 I C 2.386 178.524 176.117 0.035 0.000 1.111 95 I CA 1.795 63.121 61.300 0.042 0.000 1.382 95 I CB -0.170 37.848 38.000 0.029 0.000 1.060 95 I HN 0.378 nan 8.210 nan 0.000 0.418 96 E N -0.262 119.963 120.200 0.041 0.000 2.072 96 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 96 E C 1.927 178.529 176.600 0.002 0.000 0.985 96 E CA 1.831 58.245 56.400 0.023 0.000 0.801 96 E CB -0.078 29.645 29.700 0.038 0.000 0.750 96 E HN 0.500 nan 8.360 nan 0.000 0.452 97 T N -0.154 114.410 114.554 0.016 0.000 2.896 97 T HA -0.062 4.288 4.350 -0.001 0.000 0.263 97 T C 1.811 176.514 174.700 0.004 0.000 1.050 97 T CA 1.461 63.557 62.100 -0.007 0.000 1.140 97 T CB -0.241 68.641 68.868 0.023 0.000 0.877 97 T HN 0.200 nan 8.240 nan 0.000 0.457 98 T N 1.614 116.184 114.554 0.027 0.000 2.777 98 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 98 T C 1.970 176.687 174.700 0.029 0.000 1.040 98 T CA 0.996 63.116 62.100 0.033 0.000 1.141 98 T CB -0.100 68.793 68.868 0.042 0.000 0.868 98 T HN 0.325 nan 8.240 nan 0.000 0.444 99 K N 0.816 121.228 120.400 0.020 0.000 2.032 99 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 99 K C 2.355 178.964 176.600 0.014 0.000 1.048 99 K CA 1.447 57.743 56.287 0.015 0.000 0.927 99 K CB -0.040 32.464 32.500 0.008 0.000 0.712 99 K HN 0.027 nan 8.250 nan 0.000 0.441 100 K N -0.003 120.397 120.400 0.002 0.000 2.057 100 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 100 K C 1.776 178.396 176.600 0.034 0.000 1.049 100 K CA 1.411 57.696 56.287 -0.004 0.000 0.931 100 K CB -0.185 32.289 32.500 -0.044 0.000 0.714 100 K HN 0.260 nan 8.250 nan 0.000 0.440 101 A N 0.347 123.191 122.820 0.040 0.000 1.898 101 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 101 A C 2.296 179.998 177.584 0.196 0.000 1.181 101 A CA 1.755 53.855 52.037 0.104 0.000 0.620 101 A CB -0.882 18.141 19.000 0.038 0.000 0.819 101 A HN 0.356 nan 8.150 nan 0.000 0.442 102 A N -0.021 122.863 122.820 0.105 0.000 1.972 102 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 102 A C 2.467 180.075 177.584 0.041 0.000 1.169 102 A CA 1.975 54.055 52.037 0.072 0.000 0.635 102 A CB -0.965 18.058 19.000 0.040 0.000 0.810 102 A HN 1.049 nan 8.150 nan 0.000 0.446 103 A N -0.096 122.749 122.820 0.041 0.000 1.892 103 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 103 A C 2.001 179.578 177.584 -0.011 0.000 1.188 103 A CA 1.868 53.913 52.037 0.013 0.000 0.631 103 A CB -0.325 18.685 19.000 0.016 0.000 0.822 103 A HN 0.507 nan 8.150 nan 0.000 0.447 104 K N -0.658 119.749 120.400 0.012 0.000 2.358 104 K HA 0.396 4.715 4.320 -0.001 0.000 0.197 104 K C 0.478 176.855 176.600 -0.372 0.000 1.025 104 K CA 0.304 56.541 56.287 -0.082 0.000 1.104 104 K CB 0.258 32.786 32.500 0.047 0.000 0.855 104 K HN 0.431 nan 8.250 nan 0.000 0.531 105 A N 1.785 124.405 122.820 -0.334 0.000 2.483 105 A HA 0.003 4.322 4.320 -0.001 0.000 0.238 105 A C 0.898 178.214 177.584 -0.447 0.000 1.070 105 A CA 0.178 51.900 52.037 -0.525 0.000 0.770 105 A CB 0.350 19.260 19.000 -0.149 0.000 1.008 105 A HN 0.187 nan 8.150 nan 0.000 0.497 106 K N 0.698 120.741 120.400 -0.594 0.000 2.217 106 K HA 0.131 4.451 4.320 -0.001 0.000 0.202 106 K C 0.851 177.296 176.600 -0.258 0.000 1.051 106 K CA 1.058 57.033 56.287 -0.521 0.000 0.952 106 K CB 0.078 31.991 32.500 -0.980 0.000 0.736 106 K HN 0.918 nan 8.250 nan 0.000 0.453 107 G N 0.205 108.930 108.800 -0.126 0.000 2.519 107 G HA2 0.461 4.421 3.960 -0.001 0.000 0.292 107 G HA3 0.461 4.421 3.960 -0.001 0.000 0.292 107 G C -1.782 173.189 174.900 0.118 0.000 1.507 107 G CA -0.879 44.276 45.100 0.091 0.000 0.806 107 G HN -0.004 nan 8.290 nan 0.000 0.523 108 I N 0.926 121.547 120.570 0.085 0.000 2.447 108 I HA 0.423 4.592 4.170 -0.001 0.000 0.287 108 I C -0.542 175.599 176.117 0.039 0.000 1.023 108 I CA -0.634 60.704 61.300 0.062 0.000 1.083 108 I CB 2.084 40.103 38.000 0.031 0.000 1.245 108 I HN 0.235 nan 8.210 nan 0.000 0.434 109 I N 5.343 125.930 120.570 0.029 0.000 2.339 109 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 109 I C -0.444 175.652 176.117 -0.036 0.000 0.994 109 I CA -0.413 60.892 61.300 0.009 0.000 1.191 109 I CB 1.446 39.461 38.000 0.025 0.000 1.343 109 I HN 0.553 nan 8.210 nan 0.000 0.458 110 C N 7.351 126.619 119.300 -0.053 0.000 2.227 110 C HA 0.362 4.822 4.460 -0.001 0.000 0.333 110 C C 0.579 175.512 174.990 -0.095 0.000 1.145 110 C CA -0.632 58.325 59.018 -0.103 0.000 1.643 110 C CB -0.694 26.963 27.740 -0.139 0.000 2.185 110 C HN 0.588 nan 8.230 nan 0.000 0.497 111 I N 4.877 125.359 120.570 -0.147 0.000 2.322 111 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 111 I C 0.612 176.663 176.117 -0.110 0.000 1.060 111 I CA 1.365 62.562 61.300 -0.173 0.000 1.309 111 I CB -0.147 37.523 38.000 -0.551 0.000 1.415 111 I HN 0.920 nan 8.210 nan 0.000 0.492 112 G N 3.948 112.726 108.800 -0.037 0.000 2.629 112 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.686 112 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.686 112 G C 0.178 175.090 174.900 0.019 0.000 1.232 112 G CA -0.246 44.872 45.100 0.029 0.000 0.803 112 G HN 0.572 nan 8.290 nan 0.000 0.638 113 T N 0.141 114.777 114.554 0.136 0.000 2.833 113 T HA -0.180 4.170 4.350 -0.001 0.000 0.269 113 T C 2.551 177.377 174.700 0.210 0.000 1.054 113 T CA 2.323 64.566 62.100 0.239 0.000 1.135 113 T CB -0.341 68.802 68.868 0.458 0.000 0.869 113 T HN 0.717 nan 8.240 nan 0.000 0.466 114 C N 1.808 121.223 119.300 0.193 0.000 2.462 114 C HA -0.076 4.383 4.460 -0.001 0.000 0.278 114 C C 3.278 178.308 174.990 0.066 0.000 1.253 114 C CA 1.200 60.312 59.018 0.156 0.000 1.713 114 C CB -1.249 26.578 27.740 0.145 0.000 2.049 114 C HN 0.748 nan 8.230 nan 0.000 0.477 115 S N 1.705 117.408 115.700 0.006 0.000 2.387 115 S HA -0.018 4.451 4.470 -0.001 0.000 0.226 115 S C 1.967 176.497 174.600 -0.117 0.000 1.026 115 S CA 1.274 59.449 58.200 -0.042 0.000 0.972 115 S CB -0.570 62.591 63.200 -0.065 0.000 0.814 115 S HN 0.601 nan 8.310 nan 0.000 0.477 116 A N 0.751 123.419 122.820 -0.253 0.000 1.877 116 A HA 0.087 4.407 4.320 -0.001 0.000 0.216 116 A C 1.618 178.889 177.584 -0.522 0.000 1.186 116 A CA 1.400 53.080 52.037 -0.594 0.000 0.620 116 A CB -0.638 17.681 19.000 -1.134 0.000 0.822 116 A HN 0.696 nan 8.150 nan 0.000 0.443 117 Y N -3.175 117.171 120.300 0.076 0.000 2.666 117 Y HA 0.438 4.988 4.550 -0.001 0.000 0.260 117 Y C 1.622 177.579 175.900 0.096 0.000 1.089 117 Y CA -0.225 57.925 58.100 0.084 0.000 1.246 117 Y CB 0.431 38.955 38.460 0.108 0.000 1.353 117 Y HN 0.483 nan 8.280 nan 0.000 0.558 118 G N -0.408 108.510 108.800 0.196 0.000 2.424 118 G HA2 0.024 3.984 3.960 -0.001 0.000 0.207 118 G HA3 0.024 3.984 3.960 -0.001 0.000 0.207 118 G C 1.051 176.053 174.900 0.170 0.000 1.061 118 G CA 0.157 45.349 45.100 0.153 0.000 0.657 118 G HN 1.106 nan 8.290 nan 0.000 0.508 119 G N -0.993 107.974 108.800 0.278 0.000 2.575 119 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.267 119 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.267 119 G C 1.349 176.318 174.900 0.115 0.000 1.264 119 G CA 2.100 47.419 45.100 0.366 0.000 0.935 119 G HN 1.728 nan 8.290 nan 0.000 0.568 120 V N 1.791 121.641 119.914 -0.107 0.000 2.343 120 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 120 V C 3.029 178.853 176.094 -0.451 0.000 1.051 120 V CA 3.250 65.074 62.300 -0.793 0.000 1.036 120 V CB -0.528 30.821 31.823 -0.790 0.000 0.654 120 V HN 0.878 nan 8.190 nan 0.000 0.451 121 Q N 0.262 119.946 119.800 -0.194 0.000 2.364 121 Q HA -0.252 4.088 4.340 -0.001 0.000 0.207 121 Q C 1.991 177.948 176.000 -0.071 0.000 0.970 121 Q CA 1.858 57.597 55.803 -0.106 0.000 0.888 121 Q CB -0.534 28.190 28.738 -0.023 0.000 0.951 121 Q HN 0.683 nan 8.270 nan 0.000 0.469 122 K N 0.781 121.146 120.400 -0.059 0.000 2.361 122 K HA 0.199 4.519 4.320 -0.001 0.000 0.196 122 K C 0.360 176.943 176.600 -0.030 0.000 1.039 122 K CA 0.442 56.720 56.287 -0.015 0.000 1.001 122 K CB 0.168 32.693 32.500 0.041 0.000 0.795 122 K HN 0.203 nan 8.250 nan 0.000 0.495 123 A N 2.387 125.151 122.820 -0.093 0.000 2.561 123 A HA 0.004 4.324 4.320 -0.001 0.000 0.234 123 A C -0.549 177.004 177.584 -0.052 0.000 1.055 123 A CA 0.119 52.111 52.037 -0.075 0.000 0.756 123 A CB 0.038 18.934 19.000 -0.174 0.000 0.986 123 A HN 0.334 nan 8.150 nan 0.000 0.505 124 K N 2.275 122.660 120.400 -0.025 0.000 2.550 124 K HA 0.066 4.386 4.320 -0.001 0.000 0.280 124 K C -1.671 174.914 176.600 -0.025 0.000 0.987 124 K CA -0.185 56.090 56.287 -0.020 0.000 1.048 124 K CB 0.194 32.687 32.500 -0.013 0.000 0.879 124 K HN 0.558 nan 8.250 nan 0.000 0.491 125 P HA 0.024 nan 4.420 nan 0.000 0.254 125 P C -0.799 176.496 177.300 -0.009 0.000 1.494 125 P CA -0.187 62.908 63.100 -0.008 0.000 0.961 125 P CB 0.055 31.755 31.700 -0.001 0.000 1.493 126 N N 1.719 120.411 118.700 -0.014 0.000 2.642 126 N HA -0.125 4.615 4.740 -0.001 0.000 0.269 126 N C -1.291 174.215 175.510 -0.006 0.000 1.073 126 N CA 0.484 53.525 53.050 -0.015 0.000 0.748 126 N CB -0.651 37.825 38.487 -0.018 0.000 0.894 126 N HN 0.183 nan 8.380 nan 0.000 0.548 127 P HA -0.111 nan 4.420 nan 0.000 0.218 127 P C 1.060 178.373 177.300 0.022 0.000 1.149 127 P CA 1.570 64.721 63.100 0.083 0.000 0.817 127 P CB -0.193 31.617 31.700 0.184 0.000 0.785 128 S N -1.753 113.973 115.700 0.043 0.000 2.593 128 S HA 0.027 4.497 4.470 -0.001 0.000 0.217 128 S C 0.835 175.311 174.600 -0.207 0.000 0.966 128 S CA -0.217 57.929 58.200 -0.091 0.000 0.914 128 S CB -0.912 62.400 63.200 0.186 0.000 0.776 128 S HN 0.146 nan 8.310 nan 0.000 0.523 129 Q N 0.370 120.086 119.800 -0.141 0.000 2.463 129 Q HA -0.165 4.175 4.340 -0.001 0.000 0.299 129 Q C 0.113 176.072 176.000 -0.068 0.000 1.353 129 Q CA 0.327 56.061 55.803 -0.114 0.000 0.828 129 Q CB -2.266 26.375 28.738 -0.163 0.000 1.157 129 Q HN 0.821 nan 8.270 nan 0.000 0.436 130 A N 1.123 123.925 122.820 -0.030 0.000 2.425 130 A HA 0.506 4.825 4.320 -0.001 0.000 0.249 130 A C 0.234 177.826 177.584 0.014 0.000 1.084 130 A CA 0.350 52.388 52.037 0.002 0.000 0.781 130 A CB 0.609 19.621 19.000 0.019 0.000 1.019 130 A HN 0.298 nan 8.150 nan 0.000 0.490 131 K N 0.950 121.365 120.400 0.025 0.000 2.477 131 K HA 0.545 4.865 4.320 -0.001 0.000 0.255 131 K C 0.288 176.918 176.600 0.048 0.000 0.952 131 K CA -0.501 55.808 56.287 0.037 0.000 0.826 131 K CB 2.148 34.662 32.500 0.023 0.000 1.331 131 K HN 0.843 nan 8.250 nan 0.000 0.437 132 G N 0.137 108.976 108.800 0.065 0.000 2.636 132 G HA2 0.137 4.097 3.960 -0.001 0.000 0.246 132 G HA3 0.137 4.097 3.960 -0.001 0.000 0.246 132 G C 1.027 175.943 174.900 0.027 0.000 1.216 132 G CA -0.588 44.542 45.100 0.050 0.000 0.854 132 G HN 0.310 nan 8.290 nan 0.000 0.572 133 V N 0.666 120.582 119.914 0.004 0.000 2.287 133 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 133 V C 3.064 179.163 176.094 0.008 0.000 1.053 133 V CA 2.544 64.846 62.300 0.003 0.000 1.027 133 V CB -0.583 31.232 31.823 -0.013 0.000 0.646 133 V HN 0.722 nan 8.190 nan 0.000 0.447 134 S N -1.108 114.596 115.700 0.006 0.000 2.368 134 S HA -0.227 4.243 4.470 -0.001 0.000 0.224 134 S C 2.093 176.708 174.600 0.025 0.000 1.029 134 S CA 1.759 59.968 58.200 0.015 0.000 0.988 134 S CB -0.259 62.953 63.200 0.019 0.000 0.838 134 S HN 0.724 nan 8.310 nan 0.000 0.462 135 E N 0.409 120.631 120.200 0.037 0.000 2.085 135 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 135 E C 1.984 178.599 176.600 0.024 0.000 0.994 135 E CA 1.239 57.662 56.400 0.038 0.000 0.801 135 E CB -0.329 29.403 29.700 0.055 0.000 0.743 135 E HN 0.566 nan 8.360 nan 0.000 0.453 136 A N 0.177 123.010 122.820 0.021 0.000 1.970 136 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 136 A C 1.976 179.567 177.584 0.011 0.000 1.170 136 A CA 0.863 52.909 52.037 0.014 0.000 0.645 136 A CB -0.034 18.974 19.000 0.015 0.000 0.816 136 A HN 0.316 nan 8.150 nan 0.000 0.447 137 L N -2.855 118.375 121.223 0.012 0.000 2.749 137 L HA 0.316 4.656 4.340 -0.001 0.000 0.242 137 L C 1.710 178.584 176.870 0.008 0.000 1.103 137 L CA 0.556 55.402 54.840 0.009 0.000 0.906 137 L CB 0.430 42.495 42.059 0.011 0.000 1.228 137 L HN 0.515 nan 8.230 nan 0.000 0.517 138 G N 0.847 109.653 108.800 0.009 0.000 2.225 138 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.254 138 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.254 138 G C 0.503 175.407 174.900 0.006 0.000 0.988 138 G CA 0.267 45.372 45.100 0.008 0.000 0.625 138 G HN 0.230 nan 8.290 nan 0.000 0.527 139 V N -1.353 118.564 119.914 0.005 0.000 2.843 139 V HA 0.562 4.682 4.120 -0.001 0.000 0.305 139 V C 0.649 176.745 176.094 0.004 0.000 1.065 139 V CA -0.456 61.846 62.300 0.003 0.000 1.116 139 V CB 0.978 32.803 31.823 0.003 0.000 0.968 139 V HN 0.325 nan 8.190 nan 0.000 0.487 140 K N 2.966 123.367 120.400 0.002 0.000 2.276 140 K HA 0.492 4.811 4.320 -0.001 0.000 0.283 140 K C 0.282 176.883 176.600 0.001 0.000 1.044 140 K CA 0.045 56.334 56.287 0.003 0.000 0.944 140 K CB 1.186 33.688 32.500 0.003 0.000 1.012 140 K HN 1.081 nan 8.250 nan 0.000 0.472 141 T N -0.312 114.239 114.554 -0.005 0.000 2.887 141 T HA 0.506 4.855 4.350 -0.001 0.000 0.288 141 T C 0.072 174.762 174.700 -0.017 0.000 1.021 141 T CA -0.915 61.176 62.100 -0.013 0.000 1.000 141 T CB 0.831 69.678 68.868 -0.035 0.000 1.034 141 T HN 0.323 nan 8.240 nan 0.000 0.467 142 I N 3.357 123.921 120.570 -0.011 0.000 2.337 142 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 142 I C 0.023 176.117 176.117 -0.037 0.000 1.046 142 I CA -0.675 60.619 61.300 -0.011 0.000 1.324 142 I CB 0.392 38.398 38.000 0.011 0.000 1.409 142 I HN 0.544 nan 8.210 nan 0.000 0.494 143 N N 8.100 126.757 118.700 -0.072 0.000 2.422 143 N HA 0.352 5.092 4.740 -0.001 0.000 0.266 143 N C -0.499 174.929 175.510 -0.136 0.000 1.007 143 N CA -0.344 52.615 53.050 -0.152 0.000 0.941 143 N CB 1.982 40.316 38.487 -0.255 0.000 1.115 143 N HN 0.384 nan 8.380 nan 0.000 0.492 144 I N 3.803 124.332 120.570 -0.068 0.000 2.620 144 I HA 0.272 4.442 4.170 -0.001 0.000 0.280 144 I C -2.242 173.897 176.117 0.038 0.000 1.143 144 I CA -1.899 59.437 61.300 0.059 0.000 1.163 144 I CB 0.182 38.320 38.000 0.230 0.000 1.461 144 I HN 0.118 nan 8.210 nan 0.000 0.530 145 P HA 0.616 nan 4.420 nan 0.000 0.282 145 P C 0.103 177.516 177.300 0.188 0.000 1.287 145 P CA -0.000 63.121 63.100 0.036 0.000 0.792 145 P CB 1.898 33.656 31.700 0.097 0.000 1.163 146 G N -2.102 106.795 108.800 0.162 0.000 2.428 146 G HA2 0.054 4.013 3.960 -0.001 0.000 0.681 146 G HA3 0.054 4.013 3.960 -0.001 0.000 0.681 146 G C -1.505 173.463 174.900 0.114 0.000 1.340 146 G CA -0.438 44.739 45.100 0.129 0.000 0.915 146 G HN 0.712 nan 8.290 nan 0.000 0.645 147 C N 3.638 122.974 119.300 0.060 0.000 3.328 147 C HA 0.693 5.152 4.460 -0.001 0.000 0.230 147 C C -1.484 173.545 174.990 0.064 0.000 1.232 147 C CA -0.838 58.257 59.018 0.129 0.000 1.431 147 C CB -0.799 27.079 27.740 0.230 0.000 1.818 147 C HN 0.834 nan 8.230 nan 0.000 0.484 148 P HA 0.540 nan 4.420 nan 0.000 0.280 148 P C -2.886 174.505 177.300 0.151 0.000 1.272 148 P CA -1.420 61.740 63.100 0.100 0.000 0.819 148 P CB 0.624 32.376 31.700 0.087 0.000 1.122 149 P HA 0.023 nan 4.420 nan 0.000 0.272 149 P C 0.032 177.480 177.300 0.248 0.000 1.223 149 P CA -0.203 63.032 63.100 0.227 0.000 0.784 149 P CB 0.381 32.206 31.700 0.208 0.000 0.923 150 N N 2.796 121.621 118.700 0.207 0.000 2.412 150 N HA -0.022 4.718 4.740 -0.001 0.000 0.258 150 N C -1.148 174.363 175.510 0.002 0.000 1.236 150 N CA -1.122 51.950 53.050 0.036 0.000 0.882 150 N CB 0.358 38.628 38.487 -0.361 0.000 1.066 150 N HN 0.250 nan 8.380 nan 0.000 0.465 151 P HA -0.167 nan 4.420 nan 0.000 0.217 151 P C 1.566 178.843 177.300 -0.039 0.000 1.148 151 P CA 1.226 64.368 63.100 0.070 0.000 0.828 151 P CB 0.254 31.991 31.700 0.062 0.000 0.783 152 I N -0.121 120.350 120.570 -0.165 0.000 2.208 152 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 152 I C 2.092 177.868 176.117 -0.568 0.000 1.097 152 I CA 1.521 62.651 61.300 -0.283 0.000 1.363 152 I CB -0.730 37.102 38.000 -0.279 0.000 1.051 152 I HN -0.044 nan 8.210 nan 0.000 0.413 153 N N 0.442 118.757 118.700 -0.642 0.000 2.216 153 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 153 N C 1.684 176.890 175.510 -0.507 0.000 1.017 153 N CA 1.137 53.555 53.050 -1.053 0.000 0.861 153 N CB -0.494 37.667 38.487 -0.543 0.000 0.986 153 N HN 0.295 nan 8.380 nan 0.000 0.428 154 F N 1.794 121.577 119.950 -0.279 0.000 2.074 154 F HA -0.045 4.482 4.527 -0.001 0.000 0.293 154 F C 2.052 177.790 175.800 -0.104 0.000 1.116 154 F CA 0.876 58.801 58.000 -0.125 0.000 1.212 154 F CB -0.493 38.481 39.000 -0.043 0.000 0.998 154 F HN -0.230 nan 8.300 nan 0.000 0.471 155 V N 0.762 120.535 119.914 -0.235 0.000 2.407 155 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 155 V C 2.757 178.720 176.094 -0.220 0.000 1.055 155 V CA 1.824 63.960 62.300 -0.273 0.000 1.049 155 V CB -1.777 30.004 31.823 -0.071 0.000 0.662 155 V HN 0.575 nan 8.190 nan 0.000 0.455 156 G N -0.213 108.472 108.800 -0.192 0.000 2.446 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 156 G C 1.785 176.779 174.900 0.157 0.000 1.168 156 G CA 1.133 46.255 45.100 0.036 0.000 0.771 156 G HN 0.604 nan 8.290 nan 0.000 0.551 157 A N 0.173 123.032 122.820 0.064 0.000 1.865 157 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 157 A C 2.639 180.178 177.584 -0.074 0.000 1.191 157 A CA 2.080 54.165 52.037 0.079 0.000 0.623 157 A CB -0.855 18.163 19.000 0.029 0.000 0.826 157 A HN 0.288 nan 8.150 nan 0.000 0.444 158 V N -0.356 119.378 119.914 -0.299 0.000 2.287 158 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 158 V C 2.582 178.545 176.094 -0.218 0.000 1.053 158 V CA 2.114 64.204 62.300 -0.351 0.000 1.027 158 V CB -0.929 30.578 31.823 -0.528 0.000 0.646 158 V HN 0.370 nan 8.190 nan 0.000 0.447 159 V N -0.417 119.412 119.914 -0.141 0.000 2.343 159 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 159 V C 2.462 178.527 176.094 -0.050 0.000 1.051 159 V CA 2.363 64.614 62.300 -0.083 0.000 1.036 159 V CB -0.932 30.865 31.823 -0.043 0.000 0.654 159 V HN 0.661 nan 8.190 nan 0.000 0.451 160 H N 0.068 119.098 119.070 -0.067 0.000 2.319 160 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 160 H C 2.299 177.583 175.328 -0.073 0.000 1.092 160 H CA 2.304 58.324 56.048 -0.047 0.000 1.302 160 H CB -0.024 29.732 29.762 -0.010 0.000 1.373 160 H HN 0.274 nan 8.280 nan 0.000 0.497 161 V N 1.313 121.255 119.914 0.045 0.000 2.343 161 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 161 V C 2.956 178.963 176.094 -0.145 0.000 1.051 161 V CA 1.707 63.980 62.300 -0.043 0.000 1.036 161 V CB -0.593 31.146 31.823 -0.140 0.000 0.654 161 V HN 0.291 nan 8.190 nan 0.000 0.451 162 L N 0.313 121.398 121.223 -0.230 0.000 2.217 162 L HA -0.085 4.255 4.340 -0.001 0.000 0.211 162 L C 2.556 179.376 176.870 -0.083 0.000 1.107 162 L CA 1.866 56.598 54.840 -0.179 0.000 0.783 162 L CB -0.805 41.141 42.059 -0.188 0.000 0.919 162 L HN 0.589 nan 8.230 nan 0.000 0.442 163 T N -4.041 110.445 114.554 -0.114 0.000 3.038 163 T HA 0.076 4.426 4.350 -0.001 0.000 0.244 163 T C 1.819 176.429 174.700 -0.149 0.000 1.016 163 T CA 0.102 62.136 62.100 -0.110 0.000 1.098 163 T CB 0.307 69.109 68.868 -0.110 0.000 0.954 163 T HN 0.109 nan 8.240 nan 0.000 0.469 164 K N 0.242 120.487 120.400 -0.258 0.000 2.325 164 K HA 0.572 4.892 4.320 -0.001 0.000 0.203 164 K C 0.987 177.490 176.600 -0.162 0.000 1.128 164 K CA 0.468 56.565 56.287 -0.316 0.000 0.931 164 K CB 0.932 32.979 32.500 -0.755 0.000 1.125 164 K HN 0.541 nan 8.250 nan 0.000 0.487 165 G N 0.728 109.474 108.800 -0.091 0.000 2.325 165 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.285 165 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.285 165 G C -1.473 173.526 174.900 0.165 0.000 1.303 165 G CA -1.116 44.010 45.100 0.045 0.000 0.970 165 G HN 0.026 nan 8.290 nan 0.000 0.490 166 I N 3.316 123.962 120.570 0.126 0.000 2.436 166 I HA 0.275 4.445 4.170 -0.001 0.000 0.289 166 I C -1.246 174.924 176.117 0.088 0.000 1.083 166 I CA -1.197 60.166 61.300 0.104 0.000 1.372 166 I CB 0.892 38.927 38.000 0.058 0.000 1.408 166 I HN 0.302 nan 8.210 nan 0.000 0.516 167 P HA 0.093 nan 4.420 nan 0.000 0.274 167 P C -0.883 176.349 177.300 -0.114 0.000 1.231 167 P CA -0.482 62.489 63.100 -0.215 0.000 0.790 167 P CB 0.511 31.844 31.700 -0.611 0.000 0.951 168 D N 1.158 121.493 120.400 -0.108 0.000 2.581 168 D HA 0.046 4.685 4.640 -0.001 0.000 0.238 168 D C 0.216 176.472 176.300 -0.074 0.000 1.145 168 D CA 0.835 54.790 54.000 -0.075 0.000 0.866 168 D CB -0.143 40.611 40.800 -0.076 0.000 1.151 168 D HN 0.212 nan 8.370 nan 0.000 0.500 169 L N 2.263 123.458 121.223 -0.047 0.000 2.331 169 L HA 0.333 4.672 4.340 -0.001 0.000 0.275 169 L C 0.761 177.607 176.870 -0.041 0.000 1.022 169 L CA -1.257 53.561 54.840 -0.036 0.000 0.812 169 L CB 1.242 43.287 42.059 -0.023 0.000 1.257 169 L HN 0.313 nan 8.230 nan 0.000 0.435 170 D N 0.095 120.468 120.400 -0.045 0.000 2.414 170 D HA -0.036 4.604 4.640 -0.001 0.000 0.259 170 D C 0.858 177.125 176.300 -0.055 0.000 1.269 170 D CA -0.398 53.559 54.000 -0.071 0.000 1.028 170 D CB 0.607 41.335 40.800 -0.121 0.000 1.093 170 D HN 0.642 nan 8.370 nan 0.000 0.545 171 E N -0.502 119.657 120.200 -0.068 0.000 2.130 171 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 171 E C 0.625 177.216 176.600 -0.016 0.000 0.998 171 E CA 1.636 58.010 56.400 -0.043 0.000 0.806 171 E CB -0.343 29.325 29.700 -0.054 0.000 0.738 171 E HN 0.540 nan 8.360 nan 0.000 0.459 172 N N -0.750 117.941 118.700 -0.016 0.000 2.322 172 N HA 0.220 4.960 4.740 -0.001 0.000 0.216 172 N C 0.328 175.915 175.510 0.130 0.000 1.144 172 N CA 0.483 53.573 53.050 0.067 0.000 0.830 172 N CB 1.032 39.516 38.487 -0.005 0.000 1.034 172 N HN 0.285 nan 8.380 nan 0.000 0.484 173 G N 0.809 109.632 108.800 0.038 0.000 2.143 173 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.248 173 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.248 173 G C -0.069 174.816 174.900 -0.025 0.000 0.991 173 G CA -0.244 44.862 45.100 0.010 0.000 0.689 173 G HN 0.341 nan 8.290 nan 0.000 0.522 174 R N 0.520 120.991 120.500 -0.049 0.000 2.349 174 R HA 0.454 4.794 4.340 -0.001 0.000 0.299 174 R C -2.647 173.667 176.300 0.023 0.000 1.027 174 R CA -1.974 54.059 56.100 -0.112 0.000 0.958 174 R CB 0.956 31.068 30.300 -0.313 0.000 1.047 174 R HN 0.062 nan 8.270 nan 0.000 0.468 175 P HA 0.016 nan 4.420 nan 0.000 0.267 175 P C -0.308 177.045 177.300 0.089 0.000 1.209 175 P CA 0.064 63.212 63.100 0.081 0.000 0.763 175 P CB 0.595 32.364 31.700 0.114 0.000 0.816 176 K N 2.569 122.942 120.400 -0.045 0.000 2.280 176 K HA -0.093 4.227 4.320 -0.001 0.000 0.202 176 K C 1.755 178.256 176.600 -0.165 0.000 1.047 176 K CA 0.864 57.116 56.287 -0.058 0.000 0.942 176 K CB -0.348 32.105 32.500 -0.078 0.000 0.739 176 K HN 0.440 nan 8.250 nan 0.000 0.457 177 L N -0.118 120.876 121.223 -0.382 0.000 2.129 177 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 177 L C 1.372 177.803 176.870 -0.732 0.000 1.087 177 L CA 1.538 55.968 54.840 -0.682 0.000 0.757 177 L CB -0.047 41.349 42.059 -1.105 0.000 0.896 177 L HN 0.186 nan 8.230 nan 0.000 0.434 178 F N -3.785 116.102 119.950 -0.105 0.000 2.711 178 F HA 0.090 4.617 4.527 -0.000 0.000 0.296 178 F C 1.038 176.588 175.800 -0.418 0.000 1.096 178 F CA -0.284 57.528 58.000 -0.313 0.000 1.280 178 F CB -0.080 38.639 39.000 -0.468 0.000 1.060 178 F HN -0.135 nan 8.300 nan 0.000 0.608 179 Y N -0.375 120.005 120.300 0.134 0.000 2.660 179 Y HA 0.421 4.971 4.550 -0.001 0.000 0.254 179 Y C 1.952 177.930 175.900 0.131 0.000 1.176 179 Y CA -0.374 57.813 58.100 0.146 0.000 1.195 179 Y CB 0.111 38.654 38.460 0.139 0.000 1.190 179 Y HN 0.043 nan 8.280 nan 0.000 0.535 180 G N -0.164 108.737 108.800 0.167 0.000 2.572 180 G HA2 0.000 3.960 3.960 -0.001 0.000 0.216 180 G HA3 0.000 3.960 3.960 -0.001 0.000 0.216 180 G C 0.337 175.379 174.900 0.238 0.000 1.133 180 G CA 0.232 45.404 45.100 0.120 0.000 0.791 180 G HN 0.297 nan 8.290 nan 0.000 0.538 181 E N -0.694 119.659 120.200 0.256 0.000 2.288 181 E HA 0.479 4.829 4.350 -0.001 0.000 0.268 181 E C -0.836 175.791 176.600 0.046 0.000 0.885 181 E CA -0.820 55.682 56.400 0.170 0.000 0.767 181 E CB 2.365 32.083 29.700 0.030 0.000 1.220 181 E HN -0.032 nan 8.360 nan 0.000 0.427 182 L N 2.483 123.592 121.223 -0.191 0.000 2.453 182 L HA -0.010 4.330 4.340 -0.001 0.000 0.272 182 L C 1.480 178.257 176.870 -0.155 0.000 1.182 182 L CA -0.113 54.506 54.840 -0.369 0.000 0.858 182 L CB 0.506 42.368 42.059 -0.330 0.000 1.120 182 L HN 0.561 nan 8.230 nan 0.000 0.474 183 V N 1.960 121.809 119.914 -0.109 0.000 2.252 183 V HA -0.359 3.761 4.120 -0.001 0.000 0.249 183 V C 2.269 178.364 176.094 0.001 0.000 1.056 183 V CA 2.396 64.669 62.300 -0.045 0.000 1.022 183 V CB -0.819 31.047 31.823 0.072 0.000 0.641 183 V HN 0.981 nan 8.190 nan 0.000 0.445 184 H N 0.692 119.724 119.070 -0.064 0.000 2.321 184 H HA -0.216 4.339 4.556 -0.001 0.000 0.295 184 H C 1.994 177.264 175.328 -0.097 0.000 1.102 184 H CA 2.295 58.300 56.048 -0.072 0.000 1.266 184 H CB -0.344 29.330 29.762 -0.148 0.000 1.363 184 H HN 0.428 nan 8.280 nan 0.000 0.492 185 D N -0.360 119.943 120.400 -0.162 0.000 2.265 185 D HA -0.116 4.524 4.640 -0.001 0.000 0.208 185 D C 0.910 177.101 176.300 -0.180 0.000 0.977 185 D CA 0.879 54.763 54.000 -0.195 0.000 0.871 185 D CB -0.156 40.585 40.800 -0.099 0.000 0.925 185 D HN 0.483 nan 8.370 nan 0.000 0.485 186 N N -0.366 118.234 118.700 -0.167 0.000 2.203 186 N HA 0.004 4.744 4.740 -0.001 0.000 0.207 186 N C -0.310 175.114 175.510 -0.143 0.000 1.130 186 N CA -0.144 52.807 53.050 -0.165 0.000 0.861 186 N CB 0.389 38.758 38.487 -0.198 0.000 1.005 186 N HN 0.069 nan 8.380 nan 0.000 0.507 187 C N 2.778 122.026 119.300 -0.087 0.000 2.576 187 C HA 0.234 4.694 4.460 -0.001 0.000 0.401 187 C C -0.911 174.125 174.990 0.076 0.000 1.314 187 C CA -1.359 57.720 59.018 0.102 0.000 1.855 187 C CB 0.469 28.326 27.740 0.196 0.000 2.537 187 C HN 0.264 nan 8.230 nan 0.000 0.578 188 P HA -0.023 nan 4.420 nan 0.000 0.234 188 P C 0.832 178.150 177.300 0.031 0.000 1.167 188 P CA 1.120 64.270 63.100 0.084 0.000 0.763 188 P CB -0.127 31.659 31.700 0.144 0.000 0.835 189 R N -1.314 119.239 120.500 0.088 0.000 2.334 189 R HA 0.176 4.516 4.340 -0.001 0.000 0.216 189 R C 1.738 178.059 176.300 0.034 0.000 0.905 189 R CA -0.296 55.848 56.100 0.074 0.000 1.064 189 R CB -0.586 29.853 30.300 0.232 0.000 1.046 189 R HN 0.122 nan 8.270 nan 0.000 0.508 190 L N 2.560 123.774 121.223 -0.016 0.000 2.051 190 L HA -0.125 4.215 4.340 -0.001 0.000 0.214 190 L C -1.018 175.856 176.870 0.007 0.000 1.076 190 L CA 2.095 56.910 54.840 -0.042 0.000 0.758 190 L CB -0.756 41.191 42.059 -0.187 0.000 0.890 190 L HN 0.005 nan 8.230 nan 0.000 0.433 191 P HA -0.149 nan 4.420 nan 0.000 0.216 191 P C 1.195 178.409 177.300 -0.143 0.000 1.150 191 P CA 1.533 64.547 63.100 -0.144 0.000 0.837 191 P CB -0.210 31.350 31.700 -0.234 0.000 0.786 192 H N -1.845 117.159 119.070 -0.110 0.000 2.326 192 H HA -0.090 4.466 4.556 -0.001 0.000 0.301 192 H C 1.944 177.087 175.328 -0.309 0.000 1.081 192 H CA 1.003 56.878 56.048 -0.287 0.000 1.334 192 H CB -1.393 28.191 29.762 -0.297 0.000 1.385 192 H HN 0.144 nan 8.280 nan 0.000 0.504 193 F N 2.207 122.100 119.950 -0.095 0.000 2.065 193 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 193 F C 2.261 177.975 175.800 -0.143 0.000 1.112 193 F CA 1.747 59.702 58.000 -0.074 0.000 1.212 193 F CB -0.122 38.997 39.000 0.198 0.000 0.975 193 F HN 0.117 nan 8.300 nan 0.000 0.476 194 E N -0.009 120.222 120.200 0.052 0.000 2.160 194 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 194 E C 1.954 178.426 176.600 -0.213 0.000 0.991 194 E CA 0.893 57.254 56.400 -0.065 0.000 0.810 194 E CB -0.354 29.366 29.700 0.034 0.000 0.742 194 E HN 0.510 nan 8.360 nan 0.000 0.466 195 A N 0.389 123.060 122.820 -0.249 0.000 2.275 195 A HA 0.118 4.438 4.320 -0.001 0.000 0.212 195 A C 0.741 178.095 177.584 -0.383 0.000 1.201 195 A CA 0.135 52.015 52.037 -0.261 0.000 0.843 195 A CB 0.134 19.008 19.000 -0.209 0.000 0.873 195 A HN 0.053 nan 8.150 nan 0.000 0.492 196 S N -0.334 115.007 115.700 -0.600 0.000 3.698 196 S HA -0.154 4.316 4.470 -0.001 0.000 0.338 196 S C -0.322 173.740 174.600 -0.897 0.000 1.089 196 S CA 1.137 58.858 58.200 -0.797 0.000 0.991 196 S CB -1.754 61.264 63.200 -0.303 0.000 0.909 196 S HN 0.820 nan 8.310 nan 0.000 0.485 197 E N 0.449 120.046 120.200 -1.006 0.000 2.070 197 E HA 0.480 4.829 4.350 -0.001 0.000 0.261 197 E C -0.558 175.624 176.600 -0.697 0.000 0.926 197 E CA -0.217 55.666 56.400 -0.862 0.000 0.760 197 E CB 0.474 29.395 29.700 -1.299 0.000 1.133 197 E HN 0.314 nan 8.360 nan 0.000 0.420 198 F N 1.052 121.051 119.950 0.081 0.000 2.492 198 F HA 0.506 5.033 4.527 -0.001 0.000 0.327 198 F C 0.556 176.503 175.800 0.244 0.000 1.079 198 F CA -1.345 56.755 58.000 0.167 0.000 0.967 198 F CB 1.311 40.378 39.000 0.112 0.000 1.169 198 F HN 0.281 nan 8.300 nan 0.000 0.472 199 A N 3.927 126.965 122.820 0.362 0.000 2.409 199 A HA 0.418 4.737 4.320 -0.001 0.000 0.267 199 A C -1.744 175.866 177.584 0.043 0.000 1.127 199 A CA -1.014 51.096 52.037 0.121 0.000 0.795 199 A CB -0.077 18.918 19.000 -0.009 0.000 1.061 199 A HN 0.569 nan 8.150 nan 0.000 0.502 200 P HA 0.032 nan 4.420 nan 0.000 0.230 200 P C 0.182 177.406 177.300 -0.127 0.000 1.168 200 P CA 1.076 64.153 63.100 -0.037 0.000 0.793 200 P CB 0.213 31.909 31.700 -0.005 0.000 0.851 201 S N -2.526 113.064 115.700 -0.184 0.000 2.615 201 S HA 0.380 4.849 4.470 -0.001 0.000 0.269 201 S C 0.110 174.537 174.600 -0.288 0.000 1.161 201 S CA -0.635 57.418 58.200 -0.245 0.000 0.817 201 S CB -0.136 63.011 63.200 -0.088 0.000 1.131 201 S HN -0.219 nan 8.310 nan 0.000 0.467 202 F N 1.906 121.839 119.950 -0.028 0.000 2.502 202 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 202 F C 2.185 177.969 175.800 -0.027 0.000 1.111 202 F CA 1.208 59.193 58.000 -0.027 0.000 1.445 202 F CB -0.072 38.906 39.000 -0.037 0.000 1.081 202 F HN 0.790 nan 8.300 nan 0.000 0.558 203 D N -0.718 119.739 120.400 0.095 0.000 2.367 203 D HA 0.001 4.641 4.640 -0.001 0.000 0.207 203 D C 0.769 177.066 176.300 -0.004 0.000 1.034 203 D CA 0.358 54.385 54.000 0.046 0.000 0.861 203 D CB -0.511 40.310 40.800 0.035 0.000 0.943 203 D HN 0.245 nan 8.370 nan 0.000 0.515 204 S N 0.632 116.312 115.700 -0.034 0.000 2.576 204 S HA 0.005 4.475 4.470 -0.001 0.000 0.272 204 S C 1.115 175.654 174.600 -0.102 0.000 1.352 204 S CA -0.469 57.688 58.200 -0.071 0.000 1.021 204 S CB 1.731 64.876 63.200 -0.091 0.000 0.887 204 S HN -0.083 nan 8.310 nan 0.000 0.542 205 E N 1.491 121.614 120.200 -0.129 0.000 2.153 205 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 205 E C 1.807 178.213 176.600 -0.324 0.000 0.988 205 E CA 1.282 57.576 56.400 -0.177 0.000 0.811 205 E CB -0.434 29.173 29.700 -0.154 0.000 0.746 205 E HN 0.807 nan 8.360 nan 0.000 0.466 206 E N 1.072 121.022 120.200 -0.417 0.000 2.085 206 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 206 E C 1.980 178.302 176.600 -0.463 0.000 0.994 206 E CA 1.406 57.339 56.400 -0.779 0.000 0.801 206 E CB -0.318 29.099 29.700 -0.472 0.000 0.743 206 E HN 0.276 nan 8.360 nan 0.000 0.453 207 A N 1.079 123.780 122.820 -0.198 0.000 1.902 207 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 207 A C 1.924 179.477 177.584 -0.051 0.000 1.181 207 A CA 1.691 53.689 52.037 -0.064 0.000 0.623 207 A CB -0.364 18.623 19.000 -0.022 0.000 0.818 207 A HN 0.087 nan 8.150 nan 0.000 0.443 208 K N -0.216 120.129 120.400 -0.091 0.000 2.103 208 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 208 K C 1.512 178.072 176.600 -0.067 0.000 1.048 208 K CA 1.578 57.828 56.287 -0.061 0.000 0.930 208 K CB -0.138 32.321 32.500 -0.069 0.000 0.716 208 K HN 0.392 nan 8.250 nan 0.000 0.444 209 K N -0.223 120.077 120.400 -0.167 0.000 2.505 209 K HA 0.038 4.357 4.320 -0.001 0.000 0.192 209 K C 0.483 177.117 176.600 0.056 0.000 1.025 209 K CA 0.410 56.625 56.287 -0.120 0.000 1.086 209 K CB 0.513 32.822 32.500 -0.318 0.000 0.840 209 K HN 0.328 nan 8.250 nan 0.000 0.514 210 G N 1.673 110.520 108.800 0.079 0.000 2.225 210 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.264 210 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.264 210 G C -0.146 174.956 174.900 0.337 0.000 1.060 210 G CA -0.403 44.818 45.100 0.201 0.000 0.833 210 G HN 0.116 nan 8.290 nan 0.000 0.498 211 F N -0.278 119.621 119.950 -0.085 0.000 2.444 211 F HA 0.464 4.991 4.527 -0.001 0.000 0.331 211 F C 1.799 177.661 175.800 0.104 0.000 1.167 211 F CA -1.253 56.651 58.000 -0.159 0.000 1.262 211 F CB 0.334 39.230 39.000 -0.174 0.000 1.196 211 F HN 0.358 nan 8.300 nan 0.000 0.583 212 C N 4.433 123.925 119.300 0.319 0.000 2.563 212 C HA 0.106 4.565 4.460 -0.001 0.000 0.411 212 C C 1.314 176.569 174.990 0.443 0.000 1.386 212 C CA -0.493 58.771 59.018 0.409 0.000 1.703 212 C CB -1.266 26.765 27.740 0.485 0.000 2.596 212 C HN 0.675 nan 8.230 nan 0.000 0.605 213 L N 5.715 127.147 121.223 0.347 0.000 2.685 213 L HA 0.126 4.466 4.340 -0.001 0.000 0.233 213 L C 1.361 178.350 176.870 0.197 0.000 1.173 213 L CA -0.044 54.923 54.840 0.211 0.000 0.961 213 L CB -0.834 41.303 42.059 0.131 0.000 1.217 213 L HN 0.898 nan 8.230 nan 0.000 0.478 214 Y N 1.442 121.863 120.300 0.201 0.000 2.181 214 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 214 Y C 2.253 178.087 175.900 -0.110 0.000 1.146 214 Y CA 1.708 59.848 58.100 0.068 0.000 1.164 214 Y CB 0.213 38.777 38.460 0.172 0.000 0.982 214 Y HN 0.254 nan 8.280 nan 0.000 0.515 215 E N -0.088 120.068 120.200 -0.073 0.000 2.478 215 E HA -0.070 4.279 4.350 -0.001 0.000 0.198 215 E C 0.956 177.484 176.600 -0.119 0.000 1.046 215 E CA 0.498 56.804 56.400 -0.156 0.000 0.870 215 E CB -0.075 29.530 29.700 -0.158 0.000 0.818 215 E HN 0.505 nan 8.360 nan 0.000 0.527 216 L N -0.307 120.855 121.223 -0.101 0.000 2.791 216 L HA 0.268 4.608 4.340 -0.001 0.000 0.239 216 L C 1.029 177.909 176.870 0.016 0.000 1.203 216 L CA 0.004 54.807 54.840 -0.062 0.000 1.002 216 L CB 0.510 42.423 42.059 -0.244 0.000 1.295 216 L HN 0.160 nan 8.230 nan 0.000 0.504 217 G N -0.715 108.018 108.800 -0.111 0.000 2.157 217 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.239 217 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.239 217 G C 0.401 175.210 174.900 -0.152 0.000 0.982 217 G CA -0.071 44.948 45.100 -0.134 0.000 0.650 217 G HN 0.368 nan 8.290 nan 0.000 0.527 218 C N 1.899 121.115 119.300 -0.140 0.000 2.519 218 C HA 0.409 4.869 4.460 -0.001 0.000 0.402 218 C C 1.621 176.560 174.990 -0.084 0.000 1.475 218 C CA 0.351 59.337 59.018 -0.053 0.000 1.504 218 C CB -0.137 27.637 27.740 0.056 0.000 2.454 218 C HN 0.351 nan 8.230 nan 0.000 0.615 219 K N 4.495 124.880 120.400 -0.026 0.000 2.437 219 K HA 0.122 4.442 4.320 -0.001 0.000 0.198 219 K C 1.874 178.475 176.600 0.002 0.000 1.024 219 K CA 0.695 56.968 56.287 -0.022 0.000 1.148 219 K CB -0.411 32.095 32.500 0.010 0.000 0.860 219 K HN 0.998 nan 8.250 nan 0.000 0.515 220 G N 2.938 111.768 108.800 0.051 0.000 2.529 220 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 220 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 220 G C -1.057 173.852 174.900 0.016 0.000 1.177 220 G CA 0.589 45.750 45.100 0.102 0.000 0.773 220 G HN 0.285 nan 8.290 nan 0.000 0.573 221 P HA 0.006 nan 4.420 nan 0.000 0.223 221 P C 1.353 178.562 177.300 -0.152 0.000 1.144 221 P CA 1.408 64.337 63.100 -0.284 0.000 0.783 221 P CB -0.007 31.419 31.700 -0.456 0.000 0.771 222 V N -6.673 113.184 119.914 -0.095 0.000 3.159 222 V HA 0.331 4.450 4.120 -0.001 0.000 0.333 222 V C 0.047 176.102 176.094 -0.065 0.000 1.424 222 V CA -0.122 62.138 62.300 -0.066 0.000 1.125 222 V CB -0.391 31.431 31.823 -0.002 0.000 1.075 222 V HN -0.187 nan 8.190 nan 0.000 0.482 223 T N 1.162 115.642 114.554 -0.124 0.000 2.792 223 T HA 0.627 4.977 4.350 -0.001 0.000 0.280 223 T C -1.155 173.451 174.700 -0.156 0.000 0.990 223 T CA -0.046 62.023 62.100 -0.052 0.000 0.960 223 T CB 1.259 70.123 68.868 -0.007 0.000 0.939 223 T HN 0.273 nan 8.240 nan 0.000 0.439 224 Y N 3.487 123.840 120.300 0.089 0.000 2.404 224 Y HA 0.570 5.119 4.550 -0.001 0.000 0.344 224 Y C 0.801 176.833 175.900 0.220 0.000 0.970 224 Y CA -0.340 57.840 58.100 0.133 0.000 1.180 224 Y CB 0.605 39.153 38.460 0.147 0.000 1.138 224 Y HN 0.529 nan 8.280 nan 0.000 0.510 225 N N 1.278 120.097 118.700 0.197 0.000 3.185 225 N HA 0.088 4.827 4.740 -0.001 0.000 0.238 225 N C -0.808 174.648 175.510 -0.090 0.000 1.451 225 N CA -0.570 52.523 53.050 0.071 0.000 0.888 225 N CB 1.065 39.622 38.487 0.117 0.000 1.413 225 N HN 0.551 nan 8.380 nan 0.000 0.511 226 N N -0.471 118.106 118.700 -0.205 0.000 2.204 226 N HA 0.105 4.845 4.740 -0.001 0.000 0.219 226 N C 0.979 176.284 175.510 -0.342 0.000 1.151 226 N CA -0.077 52.827 53.050 -0.244 0.000 0.867 226 N CB -0.922 37.432 38.487 -0.221 0.000 1.043 226 N HN 0.458 nan 8.380 nan 0.000 0.516 227 C N 1.379 120.483 119.300 -0.326 0.000 2.336 227 C HA -0.133 4.327 4.460 -0.001 0.000 0.272 227 C C -0.133 174.420 174.990 -0.729 0.000 1.160 227 C CA 1.385 60.172 59.018 -0.386 0.000 1.783 227 C CB -1.470 26.298 27.740 0.047 0.000 2.050 227 C HN 0.443 nan 8.230 nan 0.000 0.443 228 P HA -0.061 nan 4.420 nan 0.000 0.229 228 P C 1.246 178.171 177.300 -0.625 0.000 1.160 228 P CA 1.540 63.795 63.100 -1.409 0.000 0.777 228 P CB -0.159 30.678 31.700 -1.438 0.000 0.814 229 K N 0.969 121.097 120.400 -0.453 0.000 2.076 229 K HA -0.039 4.281 4.320 -0.001 0.000 0.204 229 K C 1.688 178.142 176.600 -0.243 0.000 1.051 229 K CA 1.530 57.648 56.287 -0.281 0.000 0.949 229 K CB -0.074 32.293 32.500 -0.222 0.000 0.726 229 K HN 0.058 nan 8.250 nan 0.000 0.443 230 V N -1.237 118.500 119.914 -0.295 0.000 3.635 230 V HA 0.281 4.400 4.120 -0.001 0.000 0.266 230 V C 0.560 176.495 176.094 -0.264 0.000 1.316 230 V CA -0.503 61.644 62.300 -0.256 0.000 1.060 230 V CB -0.721 30.936 31.823 -0.275 0.000 0.820 230 V HN 0.222 nan 8.190 nan 0.000 0.447 231 L N -1.216 119.822 121.223 -0.308 0.000 0.608 231 L HA -0.217 4.122 4.340 -0.001 0.000 0.356 231 L C -0.393 176.308 176.870 -0.281 0.000 1.037 231 L CA 0.606 55.344 54.840 -0.169 0.000 1.223 231 L CB -1.089 40.971 42.059 0.002 0.000 0.050 231 L HN 0.272 nan 8.230 nan 0.000 0.097 232 F N -0.049 119.932 119.950 0.051 0.000 2.458 232 F HA 0.363 4.890 4.527 -0.001 0.000 0.330 232 F C 0.998 176.819 175.800 0.035 0.000 1.082 232 F CA -0.084 57.938 58.000 0.037 0.000 0.995 232 F CB 1.347 40.382 39.000 0.059 0.000 1.170 232 F HN 0.599 nan 8.300 nan 0.000 0.478 233 N N 0.953 119.775 118.700 0.204 0.000 2.693 233 N HA -0.304 4.436 4.740 -0.001 0.000 0.249 233 N C -0.092 175.467 175.510 0.082 0.000 1.119 233 N CA 0.941 54.066 53.050 0.124 0.000 0.717 233 N CB -1.288 37.276 38.487 0.129 0.000 1.071 233 N HN 0.646 nan 8.380 nan 0.000 0.555 234 Q N -3.834 115.998 119.800 0.053 0.000 2.452 234 Q HA -0.227 4.113 4.340 -0.001 0.000 0.248 234 Q C 0.819 176.852 176.000 0.056 0.000 0.874 234 Q CA 1.544 57.366 55.803 0.031 0.000 1.208 234 Q CB -1.807 26.943 28.738 0.020 0.000 1.569 234 Q HN 0.827 nan 8.270 nan 0.000 0.579 235 V N -6.886 113.084 119.914 0.092 0.000 3.332 235 V HA 0.507 4.626 4.120 -0.001 0.000 0.263 235 V C 0.479 176.658 176.094 0.142 0.000 1.562 235 V CA 0.459 62.819 62.300 0.100 0.000 1.040 235 V CB 0.974 32.849 31.823 0.086 0.000 0.857 235 V HN 0.205 nan 8.190 nan 0.000 0.428 236 N N -0.266 118.557 118.700 0.204 0.000 3.116 236 N HA 0.512 5.252 4.740 -0.001 0.000 0.244 236 N C -2.321 173.470 175.510 0.469 0.000 1.485 236 N CA 0.177 53.391 53.050 0.273 0.000 0.884 236 N CB 2.511 41.100 38.487 0.170 0.000 1.415 236 N HN 0.503 nan 8.380 nan 0.000 0.524 237 W N -0.307 121.085 121.300 0.154 0.000 3.005 237 W HA 0.481 5.140 4.660 -0.001 0.000 0.343 237 W C -2.589 173.993 176.519 0.105 0.000 1.243 237 W CA -1.029 56.439 57.345 0.204 0.000 1.186 237 W CB -0.549 29.066 29.460 0.257 0.000 1.453 237 W HN 0.315 nan 8.180 nan 0.000 0.575 238 P HA -0.198 nan 4.420 nan 0.000 0.214 238 P C 1.830 178.858 177.300 -0.453 0.000 1.163 238 P CA 2.357 65.318 63.100 -0.232 0.000 0.889 238 P CB 0.265 31.891 31.700 -0.123 0.000 0.790 239 V N -0.363 118.949 119.914 -1.004 0.000 2.515 239 V HA -0.252 3.867 4.120 -0.001 0.000 0.250 239 V C 2.660 178.375 176.094 -0.632 0.000 1.058 239 V CA 1.757 63.555 62.300 -0.836 0.000 1.064 239 V CB -1.204 29.971 31.823 -1.079 0.000 0.675 239 V HN 0.200 nan 8.190 nan 0.000 0.461 240 Q N 0.171 119.433 119.800 -0.896 0.000 2.170 240 Q HA -0.154 4.186 4.340 -0.001 0.000 0.203 240 Q C 1.854 177.768 176.000 -0.142 0.000 0.976 240 Q CA 1.713 57.330 55.803 -0.310 0.000 0.858 240 Q CB -0.188 28.485 28.738 -0.107 0.000 0.907 240 Q HN 0.640 nan 8.270 nan 0.000 0.433 241 A N -0.648 122.074 122.820 -0.163 0.000 2.327 241 A HA 0.350 4.669 4.320 -0.001 0.000 0.228 241 A C 1.206 178.785 177.584 -0.009 0.000 1.275 241 A CA 0.664 52.667 52.037 -0.056 0.000 0.875 241 A CB -0.437 18.533 19.000 -0.050 0.000 0.925 241 A HN 0.592 nan 8.150 nan 0.000 0.493 242 G N -1.307 107.487 108.800 -0.010 0.000 2.176 242 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.253 242 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.253 242 G C 0.074 175.089 174.900 0.192 0.000 0.979 242 G CA 0.370 45.525 45.100 0.091 0.000 0.641 242 G HN 0.811 nan 8.290 nan 0.000 0.530 243 H N 1.407 120.487 119.070 0.016 0.000 2.495 243 H HA 0.487 5.042 4.556 -0.000 0.000 0.348 243 H C -2.381 172.959 175.328 0.020 0.000 1.113 243 H CA -1.462 54.631 56.048 0.075 0.000 1.195 243 H CB 2.652 32.384 29.762 -0.049 0.000 1.521 243 H HN 0.112 nan 8.280 nan 0.000 0.509 244 P HA -0.084 nan 4.420 nan 0.000 0.267 244 P C 0.258 177.633 177.300 0.126 0.000 1.200 244 P CA -0.079 63.060 63.100 0.065 0.000 0.772 244 P CB 0.691 32.379 31.700 -0.021 0.000 0.855 245 C N 3.793 123.126 119.300 0.053 0.000 2.653 245 C HA 0.084 4.543 4.460 -0.001 0.000 0.421 245 C C 2.089 177.055 174.990 -0.039 0.000 1.334 245 C CA -0.087 58.950 59.018 0.032 0.000 1.885 245 C CB -1.689 26.112 27.740 0.101 0.000 2.645 245 C HN 0.511 nan 8.230 nan 0.000 0.601 246 L N 4.770 125.901 121.223 -0.154 0.000 2.567 246 L HA 0.248 4.587 4.340 -0.001 0.000 0.225 246 L C 1.977 178.786 176.870 -0.100 0.000 1.119 246 L CA 0.832 55.529 54.840 -0.238 0.000 0.871 246 L CB -0.660 41.022 42.059 -0.628 0.000 1.036 246 L HN 1.112 nan 8.230 nan 0.000 0.459 247 G N 0.421 109.120 108.800 -0.169 0.000 2.182 247 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.248 247 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.248 247 G C 0.906 175.465 174.900 -0.569 0.000 1.042 247 G CA 0.304 45.291 45.100 -0.189 0.000 0.775 247 G HN 0.551 nan 8.290 nan 0.000 0.501 248 C N -0.573 118.231 119.300 -0.827 0.000 2.437 248 C HA 0.326 4.785 4.460 -0.001 0.000 0.283 248 C C 2.839 177.331 174.990 -0.831 0.000 1.424 248 C CA 1.349 59.410 59.018 -1.595 0.000 1.782 248 C CB -0.960 26.174 27.740 -1.012 0.000 1.833 248 C HN 1.289 nan 8.230 nan 0.000 0.532 249 S N -0.374 115.148 115.700 -0.298 0.000 2.593 249 S HA 0.140 4.610 4.470 -0.001 0.000 0.217 249 S C 0.225 174.867 174.600 0.070 0.000 0.966 249 S CA 0.130 58.337 58.200 0.012 0.000 0.914 249 S CB -0.432 62.891 63.200 0.205 0.000 0.776 249 S HN 0.697 nan 8.310 nan 0.000 0.523 250 E N 2.837 123.025 120.200 -0.020 0.000 2.266 250 E HA 0.398 4.748 4.350 -0.001 0.000 0.277 250 E C -2.856 173.751 176.600 0.011 0.000 1.018 250 E CA -2.834 53.571 56.400 0.008 0.000 0.840 250 E CB 0.628 30.350 29.700 0.037 0.000 1.082 250 E HN 0.163 nan 8.360 nan 0.000 0.395 251 P HA 0.012 nan 4.420 nan 0.000 0.267 251 P C -0.602 176.680 177.300 -0.030 0.000 1.205 251 P CA 0.182 62.998 63.100 -0.474 0.000 0.765 251 P CB 0.294 31.489 31.700 -0.842 0.000 0.828 252 D N 1.195 121.676 120.400 0.136 0.000 2.837 252 D HA -0.232 4.408 4.640 -0.001 0.000 0.230 252 D C 0.707 177.061 176.300 0.090 0.000 1.152 252 D CA 0.774 54.854 54.000 0.134 0.000 0.736 252 D CB -1.763 39.081 40.800 0.073 0.000 1.084 252 D HN 0.527 nan 8.370 nan 0.000 0.429 253 F N -1.935 118.015 119.950 0.001 0.000 2.269 253 F HA -0.058 4.469 4.527 -0.001 0.000 0.301 253 F C 2.110 177.881 175.800 -0.049 0.000 1.082 253 F CA 0.480 58.436 58.000 -0.074 0.000 1.360 253 F CB -0.975 37.934 39.000 -0.151 0.000 1.041 253 F HN 0.068 nan 8.300 nan 0.000 0.512 254 W N 1.447 122.327 121.300 -0.701 0.000 2.364 254 W HA -0.160 4.500 4.660 -0.000 0.000 0.281 254 W C 1.702 178.050 176.519 -0.285 0.000 1.219 254 W CA 1.259 58.304 57.345 -0.501 0.000 1.220 254 W CB -0.280 28.911 29.460 -0.448 0.000 1.127 254 W HN 0.103 nan 8.180 nan 0.000 0.556 255 D N -1.997 118.414 120.400 0.018 0.000 2.423 255 D HA -0.025 4.615 4.640 -0.001 0.000 0.212 255 D C 2.111 178.390 176.300 -0.035 0.000 1.060 255 D CA 1.596 55.588 54.000 -0.013 0.000 0.872 255 D CB -0.051 40.756 40.800 0.012 0.000 1.012 255 D HN 0.208 nan 8.370 nan 0.000 0.503 256 T N -1.915 112.631 114.554 -0.013 0.000 3.040 256 T HA 0.059 4.408 4.350 -0.001 0.000 0.252 256 T C 1.596 176.292 174.700 -0.007 0.000 1.064 256 T CA 0.117 62.217 62.100 -0.001 0.000 1.110 256 T CB 0.143 69.027 68.868 0.027 0.000 0.921 256 T HN -0.157 nan 8.240 nan 0.000 0.480 257 M N 3.130 122.734 119.600 0.007 0.000 2.431 257 M HA 0.265 4.745 4.480 -0.001 0.000 0.237 257 M C 0.529 176.726 176.300 -0.171 0.000 1.130 257 M CA 0.205 55.523 55.300 0.029 0.000 1.002 257 M CB -0.558 32.194 32.600 0.253 0.000 1.524 257 M HN 0.427 nan 8.290 nan 0.000 0.482 258 T N -0.378 113.975 114.554 -0.334 0.000 2.902 258 T HA 0.659 5.008 4.350 -0.001 0.000 0.283 258 T C -2.559 172.007 174.700 -0.223 0.000 1.009 258 T CA -1.651 60.148 62.100 -0.501 0.000 1.051 258 T CB 1.148 69.655 68.868 -0.602 0.000 0.999 258 T HN -0.002 nan 8.240 nan 0.000 0.474 259 P HA 0.266 nan 4.420 nan 0.000 0.271 259 P C 0.056 177.290 177.300 -0.111 0.000 1.216 259 P CA -0.602 62.411 63.100 -0.145 0.000 0.771 259 P CB 0.213 31.908 31.700 -0.007 0.000 0.864 260 F N 0.248 120.196 119.950 -0.004 0.000 2.333 260 F HA -0.079 4.448 4.527 -0.001 0.000 0.300 260 F C 1.379 176.999 175.800 -0.300 0.000 1.083 260 F CA 1.250 59.148 58.000 -0.170 0.000 1.395 260 F CB -0.830 38.011 39.000 -0.265 0.000 1.056 260 F HN 0.378 nan 8.300 nan 0.000 0.529 261 Y N -0.411 120.016 120.300 0.211 0.000 2.571 261 Y HA 0.218 4.768 4.550 -0.001 0.000 0.275 261 Y C 0.444 176.366 175.900 0.036 0.000 1.179 261 Y CA -0.430 57.749 58.100 0.130 0.000 1.242 261 Y CB -0.327 38.231 38.460 0.163 0.000 1.126 261 Y HN -0.120 nan 8.280 nan 0.000 0.524 262 E N 0.017 120.270 120.200 0.088 0.000 2.359 262 E HA 0.321 4.670 4.350 -0.001 0.000 0.266 262 E C -0.697 175.860 176.600 -0.073 0.000 0.920 262 E CA -0.906 55.496 56.400 0.003 0.000 0.788 262 E CB 1.580 31.285 29.700 0.008 0.000 1.279 262 E HN 0.042 nan 8.360 nan 0.000 0.438 263 Q N 0.475 120.203 119.800 -0.120 0.000 2.243 263 Q HA 0.400 4.739 4.340 -0.001 0.000 0.252 263 Q C 0.504 176.460 176.000 -0.072 0.000 0.909 263 Q CA -0.428 55.283 55.803 -0.154 0.000 0.922 263 Q CB 1.543 30.144 28.738 -0.227 0.000 1.215 263 Q HN 0.717 nan 8.270 nan 0.000 0.427 264 G N 0.000 108.767 108.800 -0.055 0.000 5.446 264 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 264 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 264 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925