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 1vh0_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKITILAVGK LKEKYWKQAI AEYEKRLGPY TKIDIIEVPD EKAPENMSDK DATA SEQUENCE EIEQVKEKEG QRILAKIKPQ STVITLEIQG KMLSSEGLAQ ELNQRMTQGQ DATA SEQUENCE SDFVFVIGGS NGLHKDVLQR SNYALSFSKM TFPHQMMRVV LIEQVYRAFK DATA SEQUENCE IMRGEAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.952 176.870 0.136 0.000 1.165 1 L CA 0.000 54.920 54.840 0.133 0.000 0.813 1 L CB 0.000 42.117 42.059 0.096 0.000 0.961 2 K N 0.604 121.119 120.400 0.192 0.000 2.378 2 K HA 0.702 5.022 4.320 0.000 0.000 0.252 2 K C -1.553 175.214 176.600 0.278 0.000 0.931 2 K CA -0.594 55.799 56.287 0.178 0.000 0.794 2 K CB 1.724 34.296 32.500 0.120 0.000 1.181 2 K HN -0.081 nan 8.250 nan 0.000 0.425 3 I N 2.991 123.716 120.570 0.258 0.000 2.499 3 I HA 0.263 4.434 4.170 0.000 0.000 0.288 3 I C -0.555 175.720 176.117 0.264 0.000 1.048 3 I CA -0.526 60.980 61.300 0.342 0.000 1.062 3 I CB 1.819 40.062 38.000 0.406 0.000 1.238 3 I HN 0.600 nan 8.210 nan 0.000 0.426 4 T N 6.958 121.681 114.554 0.283 0.000 2.829 4 T HA 0.645 4.995 4.350 0.000 0.000 0.280 4 T C 0.066 174.926 174.700 0.265 0.000 0.999 4 T CA -0.320 61.910 62.100 0.216 0.000 0.983 4 T CB 1.806 70.770 68.868 0.160 0.000 0.968 4 T HN 0.271 nan 8.240 nan 0.000 0.446 5 I N 3.770 124.453 120.570 0.188 0.000 2.388 5 I HA 0.268 4.438 4.170 0.000 0.000 0.281 5 I C -0.740 175.451 176.117 0.123 0.000 1.046 5 I CA -0.718 60.684 61.300 0.170 0.000 1.187 5 I CB 1.105 39.163 38.000 0.096 0.000 1.351 5 I HN 0.274 nan 8.210 nan 0.000 0.472 6 L N 7.508 128.812 121.223 0.133 0.000 2.302 6 L HA 0.647 4.987 4.340 0.000 0.000 0.285 6 L C 0.142 177.058 176.870 0.077 0.000 1.090 6 L CA 0.059 54.954 54.840 0.093 0.000 0.866 6 L CB 0.238 42.349 42.059 0.087 0.000 1.244 6 L HN 0.587 nan 8.230 nan 0.000 0.435 7 A N 4.353 127.208 122.820 0.058 0.000 2.356 7 A HA 0.784 5.104 4.320 0.000 0.000 0.323 7 A C -0.960 176.641 177.584 0.029 0.000 1.119 7 A CA -0.658 51.407 52.037 0.046 0.000 0.790 7 A CB 1.509 20.535 19.000 0.045 0.000 1.273 7 A HN 0.337 nan 8.150 nan 0.000 0.452 8 V N 1.597 121.516 119.914 0.009 0.000 2.406 8 V HA 0.649 4.769 4.120 0.000 0.000 0.272 8 V C 0.812 176.848 176.094 -0.095 0.000 1.043 8 V CA 1.185 63.464 62.300 -0.034 0.000 0.915 8 V CB 0.050 31.842 31.823 -0.053 0.000 0.988 8 V HN 1.953 nan 8.190 nan 0.000 0.466 9 G N 4.316 113.061 108.800 -0.091 0.000 2.440 9 G HA2 0.045 4.005 3.960 0.000 0.000 0.684 9 G HA3 0.045 4.005 3.960 0.000 0.000 0.684 9 G C -1.283 173.631 174.900 0.023 0.000 1.309 9 G CA -0.824 44.195 45.100 -0.136 0.000 0.931 9 G HN 0.645 nan 8.290 nan 0.000 0.612 10 K N 0.134 120.573 120.400 0.066 0.000 2.259 10 K HA 0.587 4.907 4.320 0.000 0.000 0.252 10 K C 0.210 176.877 176.600 0.113 0.000 0.936 10 K CA -0.908 55.426 56.287 0.079 0.000 0.810 10 K CB 1.359 33.884 32.500 0.042 0.000 1.143 10 K HN 0.512 nan 8.250 nan 0.000 0.427 11 L N 5.619 126.885 121.223 0.071 0.000 2.456 11 L HA 0.076 4.416 4.340 0.000 0.000 0.277 11 L C 1.529 178.430 176.870 0.051 0.000 1.124 11 L CA 0.073 54.945 54.840 0.054 0.000 0.880 11 L CB 0.482 42.568 42.059 0.045 0.000 1.192 11 L HN 0.696 nan 8.230 nan 0.000 0.463 12 K N 1.653 122.086 120.400 0.055 0.000 2.121 12 K HA 0.079 4.399 4.320 0.000 0.000 0.203 12 K C 0.764 177.340 176.600 -0.040 0.000 1.041 12 K CA 0.468 56.768 56.287 0.021 0.000 0.969 12 K CB -0.031 32.490 32.500 0.034 0.000 0.799 12 K HN 0.383 nan 8.250 nan 0.000 0.456 13 E N 3.810 123.953 120.200 -0.095 0.000 2.292 13 E HA 0.020 4.370 4.350 0.000 0.000 0.265 13 E C 0.649 176.961 176.600 -0.480 0.000 1.093 13 E CA 0.114 56.280 56.400 -0.391 0.000 0.922 13 E CB 0.022 29.284 29.700 -0.730 0.000 1.001 13 E HN 0.520 nan 8.360 nan 0.000 0.444 14 K N 0.894 121.120 120.400 -0.290 0.000 2.163 14 K HA -0.348 3.972 4.320 0.000 0.000 0.210 14 K C 1.732 178.252 176.600 -0.133 0.000 1.048 14 K CA 2.474 58.672 56.287 -0.148 0.000 0.928 14 K CB -0.952 31.515 32.500 -0.055 0.000 0.716 14 K HN 0.834 nan 8.250 nan 0.000 0.459 15 Y N -1.840 118.373 120.300 -0.145 0.000 2.439 15 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 15 Y C 1.684 177.511 175.900 -0.122 0.000 1.130 15 Y CA 0.111 58.086 58.100 -0.208 0.000 1.254 15 Y CB -0.848 37.388 38.460 -0.373 0.000 1.000 15 Y HN 0.042 nan 8.280 nan 0.000 0.554 16 W N 1.421 122.660 121.300 -0.102 0.000 2.443 16 W HA -0.022 4.638 4.660 0.001 0.000 0.296 16 W C 2.133 178.639 176.519 -0.021 0.000 1.202 16 W CA 0.137 57.459 57.345 -0.037 0.000 1.312 16 W CB 0.046 29.427 29.460 -0.132 0.000 1.120 16 W HN -0.228 nan 8.180 nan 0.000 0.536 17 K N 0.988 121.489 120.400 0.169 0.000 2.009 17 K HA -0.194 4.126 4.320 0.000 0.000 0.210 17 K C 1.726 178.379 176.600 0.089 0.000 1.049 17 K CA 1.565 57.910 56.287 0.097 0.000 0.929 17 K CB -1.061 31.466 32.500 0.044 0.000 0.714 17 K HN 0.367 nan 8.250 nan 0.000 0.440 18 Q N 0.191 120.036 119.800 0.075 0.000 2.135 18 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 18 Q C 2.155 178.204 176.000 0.082 0.000 0.981 18 Q CA 1.529 57.367 55.803 0.058 0.000 0.856 18 Q CB -0.268 28.495 28.738 0.042 0.000 0.902 18 Q HN 0.370 nan 8.270 nan 0.000 0.425 19 A N 1.128 124.040 122.820 0.153 0.000 1.858 19 A HA -0.188 4.133 4.320 0.000 0.000 0.216 19 A C 2.039 179.773 177.584 0.250 0.000 1.190 19 A CA 1.151 53.321 52.037 0.222 0.000 0.617 19 A CB -0.544 18.651 19.000 0.325 0.000 0.827 19 A HN 0.250 nan 8.150 nan 0.000 0.443 20 I N -0.033 120.661 120.570 0.206 0.000 2.127 20 I HA -0.287 3.883 4.170 0.000 0.000 0.241 20 I C 3.024 179.213 176.117 0.119 0.000 1.075 20 I CA 1.590 62.993 61.300 0.172 0.000 1.334 20 I CB -1.524 36.543 38.000 0.112 0.000 1.040 20 I HN 0.391 nan 8.210 nan 0.000 0.405 21 A N 0.530 123.390 122.820 0.066 0.000 1.892 21 A HA -0.306 4.014 4.320 0.000 0.000 0.218 21 A C 2.328 179.893 177.584 -0.033 0.000 1.188 21 A CA 2.252 54.301 52.037 0.021 0.000 0.631 21 A CB -0.868 18.138 19.000 0.010 0.000 0.822 21 A HN 0.564 nan 8.150 nan 0.000 0.447 22 E N -1.287 118.866 120.200 -0.079 0.000 2.065 22 E HA -0.279 4.071 4.350 0.000 0.000 0.201 22 E C 1.817 178.184 176.600 -0.387 0.000 1.016 22 E CA 2.032 58.282 56.400 -0.249 0.000 0.818 22 E CB -0.417 29.072 29.700 -0.352 0.000 0.749 22 E HN 0.706 nan 8.360 nan 0.000 0.453 23 Y N 0.894 121.131 120.300 -0.105 0.000 2.181 23 Y HA -0.157 4.394 4.550 0.001 0.000 0.288 23 Y C 2.372 178.199 175.900 -0.122 0.000 1.146 23 Y CA 1.676 59.670 58.100 -0.176 0.000 1.164 23 Y CB -0.291 38.101 38.460 -0.115 0.000 0.982 23 Y HN 0.174 nan 8.280 nan 0.000 0.515 24 E N -0.042 120.186 120.200 0.047 0.000 2.038 24 E HA -0.234 4.116 4.350 0.000 0.000 0.195 24 E C 2.288 178.893 176.600 0.009 0.000 1.000 24 E CA 1.120 57.545 56.400 0.042 0.000 0.803 24 E CB -0.123 29.602 29.700 0.042 0.000 0.750 24 E HN 0.107 nan 8.360 nan 0.000 0.448 25 K N 1.087 121.467 120.400 -0.033 0.000 2.074 25 K HA -0.188 4.132 4.320 0.000 0.000 0.209 25 K C 1.949 178.542 176.600 -0.012 0.000 1.048 25 K CA 1.470 57.739 56.287 -0.030 0.000 0.926 25 K CB -0.139 32.328 32.500 -0.055 0.000 0.713 25 K HN 0.094 nan 8.250 nan 0.000 0.444 26 R N -0.069 120.382 120.500 -0.082 0.000 2.189 26 R HA 0.015 4.355 4.340 0.000 0.000 0.218 26 R C 2.378 178.834 176.300 0.259 0.000 1.074 26 R CA 0.517 56.609 56.100 -0.013 0.000 0.991 26 R CB -0.067 29.968 30.300 -0.442 0.000 0.883 26 R HN 0.176 nan 8.270 nan 0.000 0.457 27 L N -0.309 121.026 121.223 0.187 0.000 2.270 27 L HA 0.055 4.395 4.340 0.000 0.000 0.210 27 L C 2.416 179.408 176.870 0.203 0.000 1.104 27 L CA 0.500 55.497 54.840 0.262 0.000 0.804 27 L CB -0.538 41.619 42.059 0.164 0.000 0.937 27 L HN 0.285 nan 8.230 nan 0.000 0.450 28 G N 1.600 110.471 108.800 0.118 0.000 2.649 28 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 28 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 28 G C -0.678 174.229 174.900 0.012 0.000 1.189 28 G CA 1.063 46.194 45.100 0.051 0.000 0.777 28 G HN 0.319 nan 8.290 nan 0.000 0.602 29 P HA -0.023 nan 4.420 nan 0.000 0.222 29 P C 0.902 178.033 177.300 -0.281 0.000 1.147 29 P CA 0.922 63.923 63.100 -0.165 0.000 0.790 29 P CB -0.063 31.489 31.700 -0.246 0.000 0.780 30 Y N -1.748 118.464 120.300 -0.147 0.000 2.230 30 Y HA 0.129 4.680 4.550 0.001 0.000 0.294 30 Y C 1.172 176.859 175.900 -0.354 0.000 1.120 30 Y CA 0.848 58.781 58.100 -0.279 0.000 1.129 30 Y CB -0.379 37.784 38.460 -0.496 0.000 1.040 30 Y HN -0.237 nan 8.280 nan 0.000 0.519 31 T N -0.726 113.710 114.554 -0.197 0.000 2.864 31 T HA 0.292 4.643 4.350 0.000 0.000 0.299 31 T C -1.372 173.299 174.700 -0.048 0.000 1.166 31 T CA -1.065 60.930 62.100 -0.175 0.000 1.007 31 T CB 2.065 70.725 68.868 -0.347 0.000 1.219 31 T HN -0.288 nan 8.240 nan 0.000 0.506 32 K N 2.152 122.558 120.400 0.010 0.000 2.378 32 K HA 0.387 4.707 4.320 0.000 0.000 0.288 32 K C -0.587 176.052 176.600 0.066 0.000 1.057 32 K CA -0.471 55.838 56.287 0.038 0.000 0.971 32 K CB -0.359 32.173 32.500 0.054 0.000 0.975 32 K HN 0.445 nan 8.250 nan 0.000 0.475 33 I N 2.997 123.606 120.570 0.065 0.000 2.440 33 I HA 0.367 4.537 4.170 0.000 0.000 0.294 33 I C -0.988 175.181 176.117 0.088 0.000 0.995 33 I CA -0.090 61.267 61.300 0.094 0.000 1.306 33 I CB 1.168 39.223 38.000 0.093 0.000 1.407 33 I HN 0.689 nan 8.210 nan 0.000 0.501 34 D N 7.836 128.299 120.400 0.104 0.000 2.736 34 D HA 0.349 4.989 4.640 0.000 0.000 0.243 34 D C -1.167 175.186 176.300 0.088 0.000 1.304 34 D CA -0.263 53.788 54.000 0.085 0.000 0.934 34 D CB 1.451 42.299 40.800 0.081 0.000 1.382 34 D HN 0.457 nan 8.370 nan 0.000 0.571 35 I N 4.523 125.135 120.570 0.071 0.000 2.321 35 I HA 0.372 4.542 4.170 0.000 0.000 0.291 35 I C 0.035 176.186 176.117 0.056 0.000 0.998 35 I CA -0.557 60.783 61.300 0.066 0.000 1.227 35 I CB 1.484 39.518 38.000 0.056 0.000 1.368 35 I HN 0.228 nan 8.210 nan 0.000 0.466 36 I N 6.595 127.200 120.570 0.059 0.000 2.411 36 I HA 0.233 4.403 4.170 0.000 0.000 0.284 36 I C -0.314 175.828 176.117 0.043 0.000 1.012 36 I CA -0.378 60.950 61.300 0.047 0.000 1.119 36 I CB 1.397 39.426 38.000 0.049 0.000 1.261 36 I HN 0.542 nan 8.210 nan 0.000 0.448 37 E N 6.166 126.387 120.200 0.035 0.000 2.146 37 E HA 0.388 4.738 4.350 0.000 0.000 0.282 37 E C -0.691 175.921 176.600 0.020 0.000 0.989 37 E CA -0.640 55.778 56.400 0.030 0.000 0.799 37 E CB 2.059 31.777 29.700 0.031 0.000 1.088 37 E HN 0.406 nan 8.360 nan 0.000 0.397 38 V N 0.992 120.914 119.914 0.014 0.000 2.483 38 V HA 0.502 4.622 4.120 0.000 0.000 0.295 38 V C -2.600 173.487 176.094 -0.011 0.000 1.035 38 V CA -3.066 59.236 62.300 0.004 0.000 0.896 38 V CB 1.183 33.009 31.823 0.005 0.000 0.986 38 V HN 0.439 nan 8.190 nan 0.000 0.447 39 P HA 0.115 nan 4.420 nan 0.000 0.264 39 P C -0.374 176.901 177.300 -0.042 0.000 1.193 39 P CA 0.271 63.356 63.100 -0.026 0.000 0.763 39 P CB 0.282 31.971 31.700 -0.018 0.000 0.810 40 D N 2.118 122.479 120.400 -0.065 0.000 2.371 40 D HA 0.013 4.653 4.640 0.000 0.000 0.242 40 D C -0.157 176.109 176.300 -0.056 0.000 1.218 40 D CA -0.179 53.772 54.000 -0.081 0.000 0.945 40 D CB 0.629 41.349 40.800 -0.132 0.000 1.137 40 D HN 0.181 nan 8.370 nan 0.000 0.464 41 E N -0.036 120.132 120.200 -0.053 0.000 2.079 41 E HA 0.171 4.521 4.350 0.000 0.000 0.252 41 E C -0.954 175.624 176.600 -0.037 0.000 0.992 41 E CA -0.705 55.671 56.400 -0.041 0.000 0.829 41 E CB 0.035 29.711 29.700 -0.040 0.000 1.158 41 E HN 0.130 nan 8.360 nan 0.000 0.435 42 K N 1.760 122.141 120.400 -0.032 0.000 2.586 42 K HA 0.314 4.634 4.320 0.000 0.000 0.280 42 K C -0.331 176.257 176.600 -0.020 0.000 0.972 42 K CA 0.859 57.131 56.287 -0.025 0.000 1.040 42 K CB 0.649 33.138 32.500 -0.018 0.000 0.870 42 K HN 0.507 nan 8.250 nan 0.000 0.497 43 A N 2.675 125.486 122.820 -0.015 0.000 2.511 43 A HA 0.592 4.912 4.320 0.000 0.000 0.293 43 A C -2.616 174.964 177.584 -0.006 0.000 1.098 43 A CA -1.295 50.735 52.037 -0.012 0.000 0.643 43 A CB 0.007 18.998 19.000 -0.014 0.000 1.302 43 A HN 0.558 nan 8.150 nan 0.000 0.446 44 P HA 0.265 nan 4.420 nan 0.000 0.271 44 P C 0.537 177.838 177.300 0.001 0.000 1.244 44 P CA 0.078 63.178 63.100 -0.000 0.000 0.793 44 P CB 0.438 32.138 31.700 -0.000 0.000 0.984 45 E N -0.107 120.096 120.200 0.004 0.000 2.216 45 E HA -0.035 4.315 4.350 0.000 0.000 0.192 45 E C -0.272 176.332 176.600 0.006 0.000 0.973 45 E CA 0.321 56.725 56.400 0.007 0.000 0.851 45 E CB -0.098 29.608 29.700 0.010 0.000 0.804 45 E HN 0.260 nan 8.360 nan 0.000 0.477 46 N N 2.078 120.781 118.700 0.005 0.000 2.469 46 N HA 0.294 5.034 4.740 0.000 0.000 0.253 46 N C -0.564 174.948 175.510 0.003 0.000 0.970 46 N CA -0.092 52.961 53.050 0.005 0.000 0.940 46 N CB 1.322 39.812 38.487 0.006 0.000 1.128 46 N HN 0.318 nan 8.380 nan 0.000 0.503 47 M N -1.183 118.418 119.600 0.003 0.000 2.531 47 M HA 0.585 5.065 4.480 0.000 0.000 0.286 47 M C 0.128 176.429 176.300 0.002 0.000 1.232 47 M CA -0.983 54.318 55.300 0.001 0.000 0.877 47 M CB 1.798 34.397 32.600 -0.001 0.000 1.726 47 M HN 0.254 nan 8.290 nan 0.000 0.463 48 S N -0.175 115.526 115.700 0.002 0.000 2.612 48 S HA 0.080 4.550 4.470 0.000 0.000 0.253 48 S C 0.310 174.913 174.600 0.004 0.000 1.346 48 S CA 0.291 58.493 58.200 0.003 0.000 0.976 48 S CB 0.298 63.500 63.200 0.002 0.000 0.949 48 S HN 0.777 nan 8.310 nan 0.000 0.584 49 D N 1.031 121.435 120.400 0.005 0.000 2.178 49 D HA -0.084 4.556 4.640 0.000 0.000 0.202 49 D C 1.957 178.263 176.300 0.010 0.000 0.974 49 D CA 1.532 55.537 54.000 0.008 0.000 0.841 49 D CB -0.259 40.546 40.800 0.008 0.000 0.953 49 D HN 0.812 nan 8.370 nan 0.000 0.478 50 K N 1.201 121.605 120.400 0.007 0.000 2.057 50 K HA -0.080 4.240 4.320 0.000 0.000 0.206 50 K C 1.850 178.451 176.600 0.001 0.000 1.050 50 K CA 0.961 57.251 56.287 0.006 0.000 0.935 50 K CB -0.284 32.218 32.500 0.004 0.000 0.715 50 K HN 0.069 nan 8.250 nan 0.000 0.439 51 E N 0.853 121.053 120.200 -0.001 0.000 2.110 51 E HA -0.129 4.222 4.350 0.000 0.000 0.193 51 E C 2.029 178.626 176.600 -0.006 0.000 0.988 51 E CA 0.781 57.178 56.400 -0.005 0.000 0.804 51 E CB -0.103 29.594 29.700 -0.005 0.000 0.745 51 E HN 0.241 nan 8.360 nan 0.000 0.458 52 I N 1.693 122.263 120.570 0.001 0.000 2.113 52 I HA -0.241 3.929 4.170 0.000 0.000 0.238 52 I C 2.275 178.397 176.117 0.010 0.000 1.070 52 I CA 1.365 62.668 61.300 0.005 0.000 1.332 52 I CB -1.278 36.729 38.000 0.012 0.000 1.044 52 I HN 0.080 nan 8.210 nan 0.000 0.402 53 E N 0.904 121.117 120.200 0.021 0.000 2.097 53 E HA -0.243 4.107 4.350 0.000 0.000 0.196 53 E C 2.163 178.748 176.600 -0.024 0.000 1.000 53 E CA 1.267 57.690 56.400 0.038 0.000 0.804 53 E CB -0.340 29.395 29.700 0.058 0.000 0.740 53 E HN 0.640 nan 8.360 nan 0.000 0.454 54 Q N 0.161 119.941 119.800 -0.032 0.000 2.084 54 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 54 Q C 2.438 178.394 176.000 -0.072 0.000 0.978 54 Q CA 1.279 57.045 55.803 -0.062 0.000 0.844 54 Q CB -0.179 28.534 28.738 -0.041 0.000 0.898 54 Q HN 0.120 nan 8.270 nan 0.000 0.426 55 V N 1.634 121.522 119.914 -0.045 0.000 2.295 55 V HA -0.283 3.837 4.120 0.000 0.000 0.246 55 V C 2.062 178.124 176.094 -0.053 0.000 1.049 55 V CA 2.016 64.291 62.300 -0.043 0.000 1.024 55 V CB -0.445 31.362 31.823 -0.027 0.000 0.648 55 V HN 0.307 nan 8.190 nan 0.000 0.447 56 K N -0.063 120.315 120.400 -0.036 0.000 2.057 56 K HA -0.243 4.077 4.320 0.000 0.000 0.207 56 K C 2.201 178.729 176.600 -0.120 0.000 1.049 56 K CA 1.828 58.108 56.287 -0.011 0.000 0.931 56 K CB -0.227 32.326 32.500 0.088 0.000 0.714 56 K HN 0.586 nan 8.250 nan 0.000 0.440 57 E N 1.564 121.563 120.200 -0.334 0.000 2.051 57 E HA -0.220 4.130 4.350 0.000 0.000 0.192 57 E C 1.577 178.024 176.600 -0.255 0.000 0.991 57 E CA 1.401 57.452 56.400 -0.582 0.000 0.799 57 E CB 0.168 29.533 29.700 -0.560 0.000 0.748 57 E HN 0.192 nan 8.360 nan 0.000 0.449 58 K N 0.104 120.414 120.400 -0.149 0.000 2.148 58 K HA -0.121 4.199 4.320 0.000 0.000 0.204 58 K C 2.091 178.654 176.600 -0.061 0.000 1.050 58 K CA 1.336 57.570 56.287 -0.089 0.000 0.942 58 K CB -0.001 32.460 32.500 -0.065 0.000 0.724 58 K HN 0.213 nan 8.250 nan 0.000 0.446 59 E N 0.011 120.179 120.200 -0.054 0.000 2.152 59 E HA -0.089 4.261 4.350 0.000 0.000 0.192 59 E C 2.084 178.677 176.600 -0.012 0.000 0.983 59 E CA 0.784 57.166 56.400 -0.030 0.000 0.818 59 E CB -0.007 29.677 29.700 -0.026 0.000 0.758 59 E HN 0.418 nan 8.360 nan 0.000 0.467 60 G N 0.659 109.451 108.800 -0.013 0.000 2.421 60 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 60 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 60 G C 1.574 176.487 174.900 0.021 0.000 1.143 60 G CA 0.314 45.433 45.100 0.031 0.000 0.784 60 G HN 0.085 nan 8.290 nan 0.000 0.541 61 Q N -0.041 119.752 119.800 -0.012 0.000 2.245 61 Q HA 0.160 4.500 4.340 0.000 0.000 0.201 61 Q C 2.634 178.635 176.000 0.002 0.000 0.955 61 Q CA 0.744 56.545 55.803 -0.003 0.000 0.870 61 Q CB -0.063 28.665 28.738 -0.018 0.000 0.945 61 Q HN 0.430 nan 8.270 nan 0.000 0.461 62 R N -0.696 119.803 120.500 -0.002 0.000 2.090 62 R HA 0.007 4.347 4.340 0.000 0.000 0.228 62 R C 2.072 178.378 176.300 0.011 0.000 1.110 62 R CA 1.114 57.215 56.100 0.002 0.000 0.973 62 R CB -0.202 30.096 30.300 -0.003 0.000 0.869 62 R HN 0.273 nan 8.270 nan 0.000 0.440 63 I N 0.871 121.451 120.570 0.016 0.000 2.113 63 I HA -0.331 3.839 4.170 0.000 0.000 0.238 63 I C 2.114 178.246 176.117 0.027 0.000 1.070 63 I CA 1.496 62.811 61.300 0.026 0.000 1.332 63 I CB -0.224 37.797 38.000 0.034 0.000 1.044 63 I HN 0.137 nan 8.210 nan 0.000 0.402 64 L N 0.386 121.625 121.223 0.027 0.000 2.079 64 L HA -0.227 4.113 4.340 0.000 0.000 0.210 64 L C 2.592 179.472 176.870 0.017 0.000 1.081 64 L CA 1.372 56.226 54.840 0.024 0.000 0.752 64 L CB -0.814 41.262 42.059 0.028 0.000 0.896 64 L HN 0.273 nan 8.230 nan 0.000 0.433 65 A N -1.040 121.789 122.820 0.014 0.000 2.209 65 A HA -0.082 4.238 4.320 0.000 0.000 0.212 65 A C 2.079 179.670 177.584 0.012 0.000 1.158 65 A CA 0.952 52.996 52.037 0.011 0.000 0.742 65 A CB -0.152 18.852 19.000 0.008 0.000 0.790 65 A HN 0.157 nan 8.150 nan 0.000 0.472 66 K N -0.303 120.106 120.400 0.016 0.000 2.393 66 K HA 0.275 4.595 4.320 0.000 0.000 0.193 66 K C -0.089 176.522 176.600 0.019 0.000 1.026 66 K CA 0.267 56.566 56.287 0.019 0.000 1.064 66 K CB 0.218 32.733 32.500 0.025 0.000 0.833 66 K HN 0.503 nan 8.250 nan 0.000 0.521 67 I N 2.776 123.354 120.570 0.015 0.000 2.306 67 I HA 0.118 4.288 4.170 0.000 0.000 0.288 67 I C 0.007 176.124 176.117 -0.001 0.000 1.036 67 I CA -0.559 60.746 61.300 0.008 0.000 1.221 67 I CB 0.726 38.731 38.000 0.008 0.000 1.385 67 I HN -0.223 nan 8.210 nan 0.000 0.472 68 K N 7.013 127.410 120.400 -0.005 0.000 2.469 68 K HA 0.036 4.356 4.320 0.000 0.000 0.274 68 K C -1.429 175.158 176.600 -0.021 0.000 0.983 68 K CA -1.039 55.242 56.287 -0.011 0.000 0.974 68 K CB 0.285 32.777 32.500 -0.013 0.000 0.913 68 K HN 0.265 nan 8.250 nan 0.000 0.493 69 P HA -0.281 nan 4.420 nan 0.000 0.217 69 P C 1.099 178.376 177.300 -0.039 0.000 1.151 69 P CA 1.434 64.519 63.100 -0.025 0.000 0.849 69 P CB 0.122 31.810 31.700 -0.020 0.000 0.787 70 Q N -0.955 118.816 119.800 -0.048 0.000 2.311 70 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 70 Q C 0.641 176.576 176.000 -0.107 0.000 0.954 70 Q CA 0.721 56.483 55.803 -0.068 0.000 0.885 70 Q CB -0.992 27.709 28.738 -0.063 0.000 0.963 70 Q HN 0.089 nan 8.270 nan 0.000 0.471 71 S N 2.043 117.679 115.700 -0.107 0.000 2.563 71 S HA 0.082 4.552 4.470 0.000 0.000 0.284 71 S C -0.106 174.381 174.600 -0.188 0.000 1.331 71 S CA 0.117 58.223 58.200 -0.156 0.000 1.047 71 S CB 0.635 63.777 63.200 -0.096 0.000 0.859 71 S HN 0.294 nan 8.310 nan 0.000 0.514 72 T N 3.142 117.504 114.554 -0.320 0.000 2.723 72 T HA 0.264 4.614 4.350 0.000 0.000 0.297 72 T C -0.108 174.503 174.700 -0.147 0.000 0.925 72 T CA -0.356 61.588 62.100 -0.259 0.000 1.030 72 T CB 0.337 68.935 68.868 -0.449 0.000 0.905 72 T HN 0.318 nan 8.240 nan 0.000 0.502 73 V N 6.115 125.984 119.914 -0.075 0.000 2.385 73 V HA 0.351 4.471 4.120 0.000 0.000 0.269 73 V C 0.125 176.214 176.094 -0.009 0.000 1.043 73 V CA -0.478 61.798 62.300 -0.041 0.000 0.906 73 V CB 0.597 32.414 31.823 -0.010 0.000 0.995 73 V HN 0.765 nan 8.190 nan 0.000 0.467 74 I N 5.312 125.853 120.570 -0.048 0.000 2.359 74 I HA 0.281 4.451 4.170 0.000 0.000 0.284 74 I C 0.606 176.814 176.117 0.152 0.000 1.018 74 I CA -0.180 61.155 61.300 0.058 0.000 1.173 74 I CB 1.769 39.711 38.000 -0.096 0.000 1.326 74 I HN 0.649 nan 8.210 nan 0.000 0.462 75 T N 4.288 118.930 114.554 0.147 0.000 2.832 75 T HA 0.480 4.831 4.350 0.000 0.000 0.296 75 T C -0.192 174.610 174.700 0.170 0.000 0.968 75 T CA -0.731 61.449 62.100 0.133 0.000 1.107 75 T CB 1.029 69.941 68.868 0.074 0.000 0.916 75 T HN 0.137 nan 8.240 nan 0.000 0.517 76 L N 3.553 124.878 121.223 0.170 0.000 2.312 76 L HA 0.352 4.692 4.340 0.000 0.000 0.287 76 L C 0.428 177.359 176.870 0.100 0.000 1.091 76 L CA 0.518 55.465 54.840 0.179 0.000 0.846 76 L CB -0.213 41.937 42.059 0.153 0.000 1.219 76 L HN 0.751 nan 8.230 nan 0.000 0.439 77 E N 3.038 123.291 120.200 0.089 0.000 2.272 77 E HA 0.315 4.665 4.350 0.000 0.000 0.269 77 E C 0.756 177.365 176.600 0.015 0.000 0.877 77 E CA -0.697 55.723 56.400 0.033 0.000 0.755 77 E CB 2.295 32.001 29.700 0.009 0.000 1.192 77 E HN 0.359 nan 8.360 nan 0.000 0.422 78 I N 1.379 121.940 120.570 -0.014 0.000 2.335 78 I HA -0.288 3.882 4.170 0.000 0.000 0.251 78 I C 1.674 177.772 176.117 -0.031 0.000 1.129 78 I CA 1.598 62.876 61.300 -0.036 0.000 1.402 78 I CB -0.001 37.966 38.000 -0.056 0.000 1.069 78 I HN 0.540 nan 8.210 nan 0.000 0.424 79 Q N 0.215 119.998 119.800 -0.029 0.000 2.403 79 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 79 Q C 1.095 177.067 176.000 -0.046 0.000 0.932 79 Q CA 0.030 55.812 55.803 -0.035 0.000 0.945 79 Q CB 0.305 29.022 28.738 -0.034 0.000 1.045 79 Q HN 0.480 nan 8.270 nan 0.000 0.511 80 G N 1.366 110.140 108.800 -0.044 0.000 2.553 80 G HA2 0.123 4.083 3.960 0.000 0.000 0.278 80 G HA3 0.123 4.083 3.960 0.000 0.000 0.278 80 G C -0.425 174.427 174.900 -0.080 0.000 1.349 80 G CA -0.533 44.521 45.100 -0.077 0.000 1.037 80 G HN -0.019 nan 8.290 nan 0.000 0.508 81 K N -0.067 120.258 120.400 -0.124 0.000 2.379 81 K HA 0.210 4.530 4.320 0.000 0.000 0.284 81 K C 0.442 177.026 176.600 -0.027 0.000 1.044 81 K CA 0.296 56.535 56.287 -0.079 0.000 0.974 81 K CB 0.241 32.688 32.500 -0.089 0.000 0.962 81 K HN 0.241 nan 8.250 nan 0.000 0.474 82 M N 6.659 126.240 119.600 -0.032 0.000 2.664 82 M HA 0.161 4.641 4.480 0.000 0.000 0.332 82 M C -0.576 175.697 176.300 -0.046 0.000 1.354 82 M CA -0.211 55.062 55.300 -0.045 0.000 1.399 82 M CB 0.002 32.579 32.600 -0.037 0.000 1.224 82 M HN 0.340 nan 8.290 nan 0.000 0.479 83 L N 1.788 122.973 121.223 -0.063 0.000 2.395 83 L HA 0.308 4.648 4.340 0.000 0.000 0.269 83 L C 0.996 177.804 176.870 -0.105 0.000 1.133 83 L CA -0.375 54.426 54.840 -0.065 0.000 0.812 83 L CB 1.317 43.333 42.059 -0.071 0.000 1.125 83 L HN 0.648 nan 8.230 nan 0.000 0.452 84 S N 0.636 116.292 115.700 -0.074 0.000 2.645 84 S HA 0.169 4.639 4.470 0.000 0.000 0.266 84 S C 1.063 175.611 174.600 -0.088 0.000 1.258 84 S CA -0.583 57.576 58.200 -0.068 0.000 0.990 84 S CB 1.513 64.688 63.200 -0.041 0.000 0.967 84 S HN 0.590 nan 8.310 nan 0.000 0.556 85 S N 1.183 116.842 115.700 -0.069 0.000 2.370 85 S HA -0.146 4.325 4.470 0.000 0.000 0.226 85 S C 1.761 176.314 174.600 -0.077 0.000 1.033 85 S CA 1.898 60.057 58.200 -0.068 0.000 1.011 85 S CB -0.696 62.492 63.200 -0.021 0.000 0.852 85 S HN 0.839 nan 8.310 nan 0.000 0.457 86 E N 1.048 121.213 120.200 -0.058 0.000 2.077 86 E HA -0.016 4.334 4.350 0.000 0.000 0.193 86 E C 2.328 178.883 176.600 -0.074 0.000 0.989 86 E CA 1.009 57.373 56.400 -0.060 0.000 0.800 86 E CB -0.799 28.877 29.700 -0.039 0.000 0.746 86 E HN 0.509 nan 8.360 nan 0.000 0.452 87 G N 1.013 109.771 108.800 -0.069 0.000 2.440 87 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 87 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 87 G C 1.534 176.373 174.900 -0.101 0.000 1.154 87 G CA 0.840 45.898 45.100 -0.069 0.000 0.767 87 G HN 0.194 nan 8.290 nan 0.000 0.552 88 L N 1.186 122.333 121.223 -0.126 0.000 2.056 88 L HA 0.225 4.565 4.340 0.000 0.000 0.207 88 L C 3.087 179.840 176.870 -0.194 0.000 1.078 88 L CA 1.979 56.723 54.840 -0.159 0.000 0.749 88 L CB -0.667 41.294 42.059 -0.165 0.000 0.901 88 L HN 0.231 nan 8.230 nan 0.000 0.433 89 A N -0.263 122.445 122.820 -0.187 0.000 1.883 89 A HA -0.298 4.022 4.320 0.000 0.000 0.217 89 A C 2.177 179.651 177.584 -0.184 0.000 1.186 89 A CA 2.012 53.919 52.037 -0.215 0.000 0.624 89 A CB -0.807 18.093 19.000 -0.167 0.000 0.822 89 A HN 0.740 nan 8.150 nan 0.000 0.444 90 Q N -0.916 118.805 119.800 -0.133 0.000 2.119 90 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 90 Q C 1.802 177.731 176.000 -0.120 0.000 0.972 90 Q CA 1.698 57.438 55.803 -0.105 0.000 0.847 90 Q CB -0.409 28.287 28.738 -0.071 0.000 0.903 90 Q HN 0.596 nan 8.270 nan 0.000 0.433 91 E N 1.296 121.404 120.200 -0.153 0.000 2.150 91 E HA -0.077 4.273 4.350 0.000 0.000 0.193 91 E C 1.918 178.390 176.600 -0.213 0.000 0.985 91 E CA 0.947 57.230 56.400 -0.194 0.000 0.814 91 E CB -0.150 29.367 29.700 -0.304 0.000 0.752 91 E HN 0.456 nan 8.360 nan 0.000 0.466 92 L N 0.074 121.141 121.223 -0.261 0.000 2.131 92 L HA -0.052 4.288 4.340 0.000 0.000 0.206 92 L C 2.248 178.966 176.870 -0.253 0.000 1.087 92 L CA 1.107 55.729 54.840 -0.364 0.000 0.767 92 L CB -0.375 41.384 42.059 -0.500 0.000 0.917 92 L HN 0.209 nan 8.230 nan 0.000 0.441 93 N N -0.153 118.434 118.700 -0.189 0.000 2.142 93 N HA -0.233 4.508 4.740 0.000 0.000 0.186 93 N C 1.883 177.372 175.510 -0.035 0.000 1.023 93 N CA 1.243 54.231 53.050 -0.103 0.000 0.852 93 N CB 0.042 38.471 38.487 -0.097 0.000 0.998 93 N HN 0.210 nan 8.380 nan 0.000 0.424 94 Q N -0.022 119.753 119.800 -0.041 0.000 2.079 94 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 94 Q C 1.990 178.005 176.000 0.026 0.000 0.974 94 Q CA 1.158 56.955 55.803 -0.010 0.000 0.840 94 Q CB 0.066 28.791 28.738 -0.020 0.000 0.898 94 Q HN 0.372 nan 8.270 nan 0.000 0.430 95 R N 0.082 120.611 120.500 0.049 0.000 2.073 95 R HA -0.131 4.209 4.340 0.000 0.000 0.234 95 R C 2.533 178.948 176.300 0.191 0.000 1.134 95 R CA 1.996 58.178 56.100 0.137 0.000 0.952 95 R CB -0.375 30.079 30.300 0.257 0.000 0.850 95 R HN 0.421 nan 8.270 nan 0.000 0.433 96 M N -0.622 119.129 119.600 0.251 0.000 2.149 96 M HA -0.071 4.409 4.480 0.000 0.000 0.261 96 M C 1.723 178.097 176.300 0.122 0.000 1.064 96 M CA 1.847 57.291 55.300 0.241 0.000 1.102 96 M CB -0.880 31.870 32.600 0.250 0.000 1.369 96 M HN -0.091 nan 8.290 nan 0.000 0.408 97 T N 0.903 115.504 114.554 0.079 0.000 2.720 97 T HA -0.109 4.241 4.350 0.000 0.000 0.268 97 T C 1.896 176.621 174.700 0.043 0.000 1.037 97 T CA 1.409 63.539 62.100 0.050 0.000 1.144 97 T CB -0.218 68.668 68.868 0.031 0.000 0.864 97 T HN 0.459 nan 8.240 nan 0.000 0.444 98 Q N -0.011 119.814 119.800 0.042 0.000 2.466 98 Q HA 0.193 4.533 4.340 0.000 0.000 0.210 98 Q C 1.680 177.692 176.000 0.019 0.000 0.961 98 Q CA 0.677 56.496 55.803 0.027 0.000 0.953 98 Q CB 0.440 29.192 28.738 0.023 0.000 1.011 98 Q HN 0.729 nan 8.270 nan 0.000 0.516 99 G N 0.273 109.089 108.800 0.026 0.000 2.336 99 G HA2 -0.199 3.761 3.960 0.000 0.000 0.194 99 G HA3 -0.199 3.761 3.960 0.000 0.000 0.194 99 G C -0.031 174.853 174.900 -0.025 0.000 0.999 99 G CA -0.567 44.535 45.100 0.003 0.000 0.669 99 G HN 0.356 nan 8.290 nan 0.000 0.482 100 Q N 0.795 120.575 119.800 -0.035 0.000 2.279 100 Q HA 0.589 4.929 4.340 0.000 0.000 0.256 100 Q C 0.881 176.798 176.000 -0.138 0.000 0.937 100 Q CA 0.236 55.916 55.803 -0.205 0.000 0.933 100 Q CB 1.520 30.064 28.738 -0.323 0.000 1.189 100 Q HN 0.544 nan 8.270 nan 0.000 0.417 101 S N 0.283 115.870 115.700 -0.188 0.000 2.728 101 S HA 0.066 4.536 4.470 0.000 0.000 0.257 101 S C -0.188 174.439 174.600 0.045 0.000 1.060 101 S CA -0.373 57.876 58.200 0.082 0.000 1.126 101 S CB 0.620 63.867 63.200 0.078 0.000 1.099 101 S HN 0.605 nan 8.310 nan 0.000 0.617 102 D N 0.840 121.074 120.400 -0.276 0.000 2.446 102 D HA 0.390 5.030 4.640 0.000 0.000 0.251 102 D C -1.699 174.351 176.300 -0.417 0.000 1.137 102 D CA -0.308 53.588 54.000 -0.173 0.000 0.890 102 D CB 0.587 41.319 40.800 -0.114 0.000 1.071 102 D HN 0.177 nan 8.370 nan 0.000 0.528 103 F N 2.072 122.021 119.950 -0.002 0.000 2.427 103 F HA 0.309 4.835 4.527 -0.001 0.000 0.346 103 F C 0.375 176.126 175.800 -0.082 0.000 1.120 103 F CA -0.836 57.107 58.000 -0.096 0.000 1.033 103 F CB 1.912 40.838 39.000 -0.123 0.000 1.126 103 F HN -0.017 nan 8.300 nan 0.000 0.462 104 V N 4.298 124.200 119.914 -0.020 0.000 2.326 104 V HA 0.309 4.429 4.120 0.000 0.000 0.281 104 V C -0.497 175.600 176.094 0.004 0.000 1.015 104 V CA -0.976 61.348 62.300 0.041 0.000 0.823 104 V CB 0.231 32.078 31.823 0.041 0.000 1.009 104 V HN 0.464 nan 8.190 nan 0.000 0.436 105 F N 3.447 123.480 119.950 0.139 0.000 2.445 105 F HA 0.444 4.969 4.527 -0.002 0.000 0.359 105 F C 0.388 176.242 175.800 0.090 0.000 1.101 105 F CA -0.220 57.854 58.000 0.125 0.000 1.177 105 F CB 1.519 40.594 39.000 0.125 0.000 1.110 105 F HN 0.349 nan 8.300 nan 0.000 0.522 106 V N 6.553 126.607 119.914 0.233 0.000 2.427 106 V HA 0.541 4.661 4.120 0.000 0.000 0.286 106 V C -0.390 175.781 176.094 0.128 0.000 1.034 106 V CA -0.629 61.760 62.300 0.149 0.000 0.893 106 V CB 1.102 32.985 31.823 0.100 0.000 0.982 106 V HN 0.602 nan 8.190 nan 0.000 0.452 107 I N 7.365 127.987 120.570 0.088 0.000 2.355 107 I HA 0.515 4.685 4.170 0.000 0.000 0.288 107 I C 1.023 177.163 176.117 0.039 0.000 0.999 107 I CA -0.317 61.014 61.300 0.053 0.000 1.163 107 I CB 1.478 39.493 38.000 0.025 0.000 1.316 107 I HN 0.722 nan 8.210 nan 0.000 0.454 108 G N 3.903 112.723 108.800 0.033 0.000 2.611 108 G HA2 0.492 4.452 3.960 0.000 0.000 0.273 108 G HA3 0.492 4.452 3.960 0.000 0.000 0.273 108 G C 0.273 175.172 174.900 -0.002 0.000 1.305 108 G CA -0.228 44.884 45.100 0.019 0.000 1.010 108 G HN 0.694 nan 8.290 nan 0.000 0.509 109 G N -1.722 107.066 108.800 -0.020 0.000 2.537 109 G HA2 0.392 4.352 3.960 0.000 0.000 0.297 109 G HA3 0.392 4.352 3.960 0.000 0.000 0.297 109 G C 1.454 176.333 174.900 -0.034 0.000 1.310 109 G CA 0.796 45.861 45.100 -0.058 0.000 1.027 109 G HN 1.126 nan 8.290 nan 0.000 0.505 110 S N -0.426 115.244 115.700 -0.049 0.000 2.407 110 S HA -0.225 4.245 4.470 0.000 0.000 0.235 110 S C 1.465 176.063 174.600 -0.003 0.000 1.036 110 S CA 1.888 60.080 58.200 -0.013 0.000 1.013 110 S CB -0.348 62.846 63.200 -0.011 0.000 0.820 110 S HN 0.549 nan 8.310 nan 0.000 0.476 111 N N 1.572 120.268 118.700 -0.007 0.000 2.270 111 N HA 0.479 5.219 4.740 0.000 0.000 0.198 111 N C 0.736 176.251 175.510 0.009 0.000 1.117 111 N CA 0.501 53.553 53.050 0.002 0.000 0.845 111 N CB 0.700 39.188 38.487 0.002 0.000 0.980 111 N HN 0.703 nan 8.380 nan 0.000 0.486 112 G N 0.154 108.959 108.800 0.008 0.000 2.728 112 G HA2 -0.217 3.743 3.960 0.000 0.000 0.294 112 G HA3 -0.217 3.743 3.960 0.000 0.000 0.294 112 G C -0.858 174.060 174.900 0.029 0.000 1.342 112 G CA -0.893 44.215 45.100 0.015 0.000 0.866 112 G HN 0.108 nan 8.290 nan 0.000 0.534 113 L N 0.846 122.089 121.223 0.034 0.000 2.334 113 L HA 0.421 4.762 4.340 0.000 0.000 0.277 113 L C 1.201 178.115 176.870 0.073 0.000 1.075 113 L CA -0.927 53.944 54.840 0.052 0.000 0.804 113 L CB 1.428 43.510 42.059 0.038 0.000 1.174 113 L HN 0.744 nan 8.230 nan 0.000 0.438 114 H N 2.837 121.906 119.070 -0.002 0.000 2.652 114 H HA 0.086 4.642 4.556 0.001 0.000 0.349 114 H C 0.487 175.813 175.328 -0.002 0.000 1.099 114 H CA -0.241 55.805 56.048 -0.003 0.000 1.417 114 H CB 1.255 31.015 29.762 -0.004 0.000 1.457 114 H HN 0.619 nan 8.280 nan 0.000 0.568 115 K N 2.704 122.739 120.400 -0.608 0.000 2.144 115 K HA -0.214 4.106 4.320 0.000 0.000 0.209 115 K C 1.172 177.586 176.600 -0.310 0.000 1.047 115 K CA 2.039 58.075 56.287 -0.419 0.000 0.927 115 K CB 0.061 32.341 32.500 -0.366 0.000 0.716 115 K HN 0.617 nan 8.250 nan 0.000 0.454 116 D N 0.297 120.509 120.400 -0.313 0.000 2.149 116 D HA -0.132 4.509 4.640 0.000 0.000 0.198 116 D C 1.856 178.160 176.300 0.007 0.000 0.990 116 D CA 0.911 54.898 54.000 -0.022 0.000 0.839 116 D CB -0.153 40.745 40.800 0.164 0.000 0.948 116 D HN -0.034 nan 8.370 nan 0.000 0.460 117 V N 0.633 120.565 119.914 0.031 0.000 2.453 117 V HA -0.163 3.957 4.120 0.000 0.000 0.247 117 V C 2.525 178.620 176.094 0.002 0.000 1.048 117 V CA 0.914 63.233 62.300 0.032 0.000 1.049 117 V CB -0.400 31.454 31.823 0.052 0.000 0.672 117 V HN 0.238 nan 8.190 nan 0.000 0.457 118 L N -0.296 120.911 121.223 -0.028 0.000 2.012 118 L HA -0.267 4.073 4.340 0.000 0.000 0.210 118 L C 2.714 179.564 176.870 -0.034 0.000 1.073 118 L CA 1.900 56.718 54.840 -0.035 0.000 0.748 118 L CB -0.740 41.283 42.059 -0.060 0.000 0.891 118 L HN 0.388 nan 8.230 nan 0.000 0.431 119 Q N -0.358 119.415 119.800 -0.045 0.000 2.224 119 Q HA -0.219 4.121 4.340 0.000 0.000 0.203 119 Q C 2.195 178.184 176.000 -0.019 0.000 0.970 119 Q CA 1.198 56.980 55.803 -0.035 0.000 0.865 119 Q CB -0.153 28.560 28.738 -0.041 0.000 0.922 119 Q HN 0.434 nan 8.270 nan 0.000 0.445 120 R N 1.427 121.921 120.500 -0.010 0.000 2.236 120 R HA -0.011 4.329 4.340 0.000 0.000 0.208 120 R C 0.570 176.871 176.300 0.001 0.000 1.036 120 R CA 0.491 56.590 56.100 -0.003 0.000 1.001 120 R CB 0.189 30.491 30.300 0.004 0.000 0.896 120 R HN 0.089 nan 8.270 nan 0.000 0.464 121 S N -0.512 115.191 115.700 0.005 0.000 2.565 121 S HA 0.095 4.565 4.470 0.000 0.000 0.276 121 S C 0.067 174.682 174.600 0.024 0.000 1.326 121 S CA -0.566 57.646 58.200 0.019 0.000 1.045 121 S CB 1.339 64.559 63.200 0.034 0.000 0.918 121 S HN 0.466 nan 8.310 nan 0.000 0.505 122 N N 0.719 119.446 118.700 0.046 0.000 2.422 122 N HA 0.157 4.897 4.740 0.000 0.000 0.181 122 N C -0.983 174.625 175.510 0.164 0.000 1.080 122 N CA 0.243 53.336 53.050 0.071 0.000 0.893 122 N CB 0.096 38.614 38.487 0.052 0.000 0.973 122 N HN 0.737 nan 8.380 nan 0.000 0.456 123 Y N 0.261 120.555 120.300 -0.009 0.000 2.314 123 Y HA 0.385 4.931 4.550 -0.006 0.000 0.317 123 Y C -1.780 174.130 175.900 0.016 0.000 1.234 123 Y CA -1.220 56.880 58.100 0.001 0.000 1.111 123 Y CB 0.859 39.320 38.460 0.002 0.000 1.283 123 Y HN -0.136 nan 8.280 nan 0.000 0.418 124 A N 6.991 129.642 122.820 -0.282 0.000 2.269 124 A HA 0.616 4.936 4.320 0.000 0.000 0.302 124 A C -1.506 175.979 177.584 -0.166 0.000 1.266 124 A CA -0.476 51.472 52.037 -0.148 0.000 0.894 124 A CB 0.349 19.255 19.000 -0.157 0.000 1.147 124 A HN 0.742 nan 8.150 nan 0.000 0.537 125 L N 2.845 124.133 121.223 0.108 0.000 2.333 125 L HA 0.513 4.853 4.340 0.000 0.000 0.280 125 L C -0.026 176.934 176.870 0.149 0.000 1.004 125 L CA -0.320 54.637 54.840 0.195 0.000 0.820 125 L CB 1.891 44.169 42.059 0.366 0.000 1.247 125 L HN 0.668 nan 8.230 nan 0.000 0.416 126 S N 2.992 118.729 115.700 0.060 0.000 2.433 126 S HA 0.388 4.858 4.470 0.000 0.000 0.310 126 S C 0.415 175.027 174.600 0.020 0.000 1.097 126 S CA -0.440 57.794 58.200 0.057 0.000 1.103 126 S CB 0.632 63.831 63.200 -0.002 0.000 0.992 126 S HN 0.540 nan 8.310 nan 0.000 0.469 127 F N 3.120 123.048 119.950 -0.037 0.000 2.664 127 F HA 0.320 4.850 4.527 0.005 0.000 0.296 127 F C 1.418 177.178 175.800 -0.067 0.000 1.125 127 F CA 0.294 58.280 58.000 -0.024 0.000 1.444 127 F CB 0.630 39.633 39.000 0.006 0.000 1.114 127 F HN 0.567 nan 8.300 nan 0.000 0.576 128 S N -1.443 114.257 115.700 0.001 0.000 2.645 128 S HA 0.192 4.662 4.470 0.000 0.000 0.268 128 S C -0.052 174.477 174.600 -0.118 0.000 1.110 128 S CA -0.765 57.388 58.200 -0.078 0.000 0.823 128 S CB 0.924 63.961 63.200 -0.271 0.000 1.091 128 S HN -0.026 nan 8.310 nan 0.000 0.466 129 K N 0.663 121.016 120.400 -0.077 0.000 2.361 129 K HA 0.246 4.566 4.320 0.000 0.000 0.196 129 K C 0.465 177.014 176.600 -0.086 0.000 1.039 129 K CA 0.379 56.627 56.287 -0.065 0.000 1.001 129 K CB -0.001 32.482 32.500 -0.028 0.000 0.795 129 K HN 0.552 nan 8.250 nan 0.000 0.495 130 M N 0.820 120.347 119.600 -0.121 0.000 2.288 130 M HA 0.075 4.555 4.480 0.000 0.000 0.334 130 M C 0.016 176.159 176.300 -0.262 0.000 1.150 130 M CA 0.166 55.405 55.300 -0.100 0.000 1.118 130 M CB 1.433 34.067 32.600 0.055 0.000 1.501 130 M HN -0.172 nan 8.290 nan 0.000 0.462 131 T N 2.794 117.285 114.554 -0.105 0.000 2.845 131 T HA 0.524 4.874 4.350 0.000 0.000 0.288 131 T C -0.693 174.056 174.700 0.081 0.000 0.980 131 T CA -0.190 61.852 62.100 -0.096 0.000 1.071 131 T CB 0.237 69.100 68.868 -0.008 0.000 0.941 131 T HN 0.323 nan 8.240 nan 0.000 0.487 132 F N 2.724 122.665 119.950 -0.014 0.000 2.522 132 F HA 0.449 4.977 4.527 0.000 0.000 0.324 132 F C -1.797 173.968 175.800 -0.059 0.000 1.077 132 F CA -2.845 55.130 58.000 -0.041 0.000 0.944 132 F CB 1.521 40.474 39.000 -0.079 0.000 1.175 132 F HN 0.345 nan 8.300 nan 0.000 0.468 133 P HA 0.025 nan 4.420 nan 0.000 0.272 133 P C 0.543 177.787 177.300 -0.093 0.000 1.223 133 P CA -0.132 62.977 63.100 0.016 0.000 0.784 133 P CB 0.325 32.005 31.700 -0.033 0.000 0.923 134 H N 1.832 120.835 119.070 -0.113 0.000 2.387 134 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 134 H C 0.915 176.081 175.328 -0.270 0.000 1.099 134 H CA 1.805 57.764 56.048 -0.148 0.000 1.315 134 H CB -0.558 29.141 29.762 -0.104 0.000 1.380 134 H HN 0.350 nan 8.280 nan 0.000 0.513 135 Q N 0.671 119.761 119.800 -1.182 0.000 2.020 135 Q HA -0.096 4.245 4.340 0.000 0.000 0.202 135 Q C 2.889 178.244 176.000 -1.076 0.000 0.982 135 Q CA 1.936 57.012 55.803 -1.212 0.000 0.838 135 Q CB -0.281 27.383 28.738 -1.791 0.000 0.899 135 Q HN 0.526 nan 8.270 nan 0.000 0.423 136 M N -0.433 118.497 119.600 -1.117 0.000 2.117 136 M HA -0.189 4.291 4.480 0.000 0.000 0.262 136 M C 2.061 178.114 176.300 -0.412 0.000 1.065 136 M CA 1.495 56.321 55.300 -0.791 0.000 1.114 136 M CB -0.033 32.229 32.600 -0.563 0.000 1.361 136 M HN 0.350 nan 8.290 nan 0.000 0.408 137 M N 0.462 119.895 119.600 -0.277 0.000 2.106 137 M HA -0.246 4.234 4.480 0.000 0.000 0.259 137 M C 2.183 178.319 176.300 -0.273 0.000 1.068 137 M CA 1.959 57.148 55.300 -0.184 0.000 1.100 137 M CB -0.509 32.029 32.600 -0.102 0.000 1.351 137 M HN 0.276 nan 8.290 nan 0.000 0.404 138 R N -0.836 119.514 120.500 -0.250 0.000 2.091 138 R HA -0.143 4.197 4.340 0.000 0.000 0.238 138 R C 1.831 178.014 176.300 -0.194 0.000 1.136 138 R CA 2.044 58.027 56.100 -0.196 0.000 0.959 138 R CB -0.438 29.771 30.300 -0.150 0.000 0.856 138 R HN 0.381 nan 8.270 nan 0.000 0.437 139 V N 0.027 119.818 119.914 -0.205 0.000 2.295 139 V HA -0.224 3.896 4.120 0.000 0.000 0.246 139 V C 2.365 178.319 176.094 -0.234 0.000 1.049 139 V CA 1.687 63.902 62.300 -0.142 0.000 1.024 139 V CB -0.391 31.418 31.823 -0.024 0.000 0.648 139 V HN 0.184 nan 8.190 nan 0.000 0.447 140 V N -0.159 119.610 119.914 -0.242 0.000 2.332 140 V HA -0.257 3.863 4.120 0.000 0.000 0.248 140 V C 2.388 178.328 176.094 -0.258 0.000 1.055 140 V CA 2.161 64.323 62.300 -0.230 0.000 1.038 140 V CB -0.619 31.084 31.823 -0.200 0.000 0.651 140 V HN 0.517 nan 8.190 nan 0.000 0.450 141 L N -0.044 120.953 121.223 -0.378 0.000 1.994 141 L HA -0.155 4.185 4.340 0.000 0.000 0.208 141 L C 2.189 178.925 176.870 -0.224 0.000 1.071 141 L CA 1.975 56.613 54.840 -0.338 0.000 0.745 141 L CB -0.527 41.311 42.059 -0.369 0.000 0.892 141 L HN 0.273 nan 8.230 nan 0.000 0.431 142 I N -0.720 119.731 120.570 -0.198 0.000 2.226 142 I HA -0.261 3.909 4.170 0.000 0.000 0.245 142 I C 2.514 178.556 176.117 -0.124 0.000 1.100 142 I CA 1.529 62.760 61.300 -0.115 0.000 1.374 142 I CB -0.288 37.697 38.000 -0.025 0.000 1.057 142 I HN 0.466 nan 8.210 nan 0.000 0.413 143 E N 0.590 120.558 120.200 -0.387 0.000 2.110 143 E HA -0.321 4.029 4.350 0.000 0.000 0.193 143 E C 2.032 178.610 176.600 -0.038 0.000 0.988 143 E CA 1.678 57.802 56.400 -0.461 0.000 0.804 143 E CB -0.128 29.063 29.700 -0.848 0.000 0.745 143 E HN 0.556 nan 8.360 nan 0.000 0.458 144 Q N 0.005 119.789 119.800 -0.027 0.000 2.123 144 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 144 Q C 2.211 178.188 176.000 -0.038 0.000 0.966 144 Q CA 1.093 56.922 55.803 0.045 0.000 0.845 144 Q CB -0.184 28.673 28.738 0.200 0.000 0.907 144 Q HN 0.137 nan 8.270 nan 0.000 0.439 145 V N 0.353 120.216 119.914 -0.084 0.000 2.407 145 V HA -0.260 3.860 4.120 0.000 0.000 0.248 145 V C 1.933 178.059 176.094 0.052 0.000 1.055 145 V CA 2.090 64.328 62.300 -0.104 0.000 1.049 145 V CB -0.674 31.084 31.823 -0.108 0.000 0.662 145 V HN 0.552 nan 8.190 nan 0.000 0.455 146 Y N 0.973 121.261 120.300 -0.021 0.000 2.220 146 Y HA -0.179 4.372 4.550 0.001 0.000 0.291 146 Y C 2.745 178.513 175.900 -0.219 0.000 1.129 146 Y CA 2.034 60.105 58.100 -0.048 0.000 1.161 146 Y CB -0.239 38.223 38.460 0.003 0.000 0.997 146 Y HN 0.050 nan 8.280 nan 0.000 0.522 147 R N 0.644 121.038 120.500 -0.175 0.000 2.091 147 R HA -0.202 4.138 4.340 0.000 0.000 0.238 147 R C 2.358 178.469 176.300 -0.316 0.000 1.136 147 R CA 1.316 57.223 56.100 -0.321 0.000 0.959 147 R CB -0.636 29.701 30.300 0.061 0.000 0.856 147 R HN 0.503 nan 8.270 nan 0.000 0.437 148 A N 0.790 123.450 122.820 -0.267 0.000 1.869 148 A HA -0.229 4.091 4.320 0.000 0.000 0.218 148 A C 2.031 179.350 177.584 -0.442 0.000 1.203 148 A CA 1.852 53.675 52.037 -0.357 0.000 0.638 148 A CB -1.096 17.644 19.000 -0.434 0.000 0.831 148 A HN 0.424 nan 8.150 nan 0.000 0.450 149 F N 0.461 120.205 119.950 -0.344 0.000 2.091 149 F HA -0.244 4.285 4.527 0.004 0.000 0.299 149 F C 2.505 178.052 175.800 -0.422 0.000 1.103 149 F CA 1.813 59.580 58.000 -0.389 0.000 1.228 149 F CB -0.146 38.523 39.000 -0.552 0.000 0.984 149 F HN 0.104 nan 8.300 nan 0.000 0.477 150 K N 0.398 120.517 120.400 -0.470 0.000 2.103 150 K HA -0.162 4.158 4.320 0.000 0.000 0.207 150 K C 2.036 178.546 176.600 -0.150 0.000 1.048 150 K CA 1.495 57.565 56.287 -0.362 0.000 0.930 150 K CB -0.844 31.304 32.500 -0.586 0.000 0.716 150 K HN 0.384 nan 8.250 nan 0.000 0.444 151 I N 0.743 121.219 120.570 -0.155 0.000 2.353 151 I HA -0.186 3.984 4.170 0.000 0.000 0.248 151 I C 2.453 178.530 176.117 -0.067 0.000 1.119 151 I CA 0.878 62.129 61.300 -0.082 0.000 1.417 151 I CB -0.242 37.708 38.000 -0.085 0.000 1.078 151 I HN 0.075 nan 8.210 nan 0.000 0.421 152 M N -0.258 119.287 119.600 -0.093 0.000 2.175 152 M HA -0.129 4.351 4.480 0.000 0.000 0.264 152 M C 1.990 178.296 176.300 0.011 0.000 1.063 152 M CA 1.452 56.720 55.300 -0.054 0.000 1.119 152 M CB -0.325 32.229 32.600 -0.076 0.000 1.377 152 M HN 0.078 nan 8.290 nan 0.000 0.415 153 R N 0.557 121.082 120.500 0.041 0.000 2.313 153 R HA 0.081 4.421 4.340 0.000 0.000 0.199 153 R C 0.662 176.991 176.300 0.049 0.000 0.958 153 R CA 0.487 56.633 56.100 0.077 0.000 1.047 153 R CB -0.365 30.029 30.300 0.157 0.000 0.955 153 R HN 0.585 nan 8.270 nan 0.000 0.481 154 G N 2.298 111.112 108.800 0.022 0.000 2.356 154 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 154 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 154 G C -0.348 174.573 174.900 0.035 0.000 1.022 154 G CA 0.496 45.609 45.100 0.022 0.000 0.961 154 G HN 0.404 nan 8.290 nan 0.000 0.510 155 E N -0.197 120.026 120.200 0.039 0.000 2.242 155 E HA 0.596 4.946 4.350 0.000 0.000 0.275 155 E C 0.738 177.387 176.600 0.082 0.000 1.002 155 E CA -0.318 56.118 56.400 0.060 0.000 0.841 155 E CB 1.277 31.020 29.700 0.071 0.000 1.109 155 E HN 0.579 nan 8.360 nan 0.000 0.394 156 A N 3.413 126.292 122.820 0.097 0.000 2.522 156 A HA 0.244 4.564 4.320 0.000 0.000 0.256 156 A C -0.815 176.896 177.584 0.211 0.000 1.086 156 A CA 0.790 52.895 52.037 0.113 0.000 0.763 156 A CB -0.367 18.686 19.000 0.088 0.000 1.024 156 A HN 0.661 nan 8.150 nan 0.000 0.502 157 Y N 0.000 120.308 120.300 0.014 0.000 2.660 157 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 157 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 157 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758