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 3mjd_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMFIEFALKN QVLKFGEFTL KSGRISPYFF NAGLFNTGAQ LATLADYYAQ DATA SEQUENCE LIIKSDVKYD ILFGPAYKGI PLVAAISTVL ALKYNIDMPY AFDRKEXXXX DATA SEQUENCE XXXGVFVGAD MTNKKVLLID DVMTAGTAFY ESYNKLKIIN AKIAGVVLSI DATA SEQUENCE DRQEKAKDSD ISATKKISQD FNIPVLAVTN FESIFEYVKE NLDETMIDKF DATA SEQUENCE KQYRQKYGS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.686 177.584 0.170 0.000 1.274 0 A CA 0.000 52.151 52.037 0.189 0.000 0.836 0 A CB 0.000 19.117 19.000 0.195 0.000 0.831 1 M N -0.868 118.850 119.600 0.196 0.000 2.099 1 M HA 0.030 4.510 4.480 -0.000 0.000 0.262 1 M C 1.903 178.333 176.300 0.217 0.000 1.067 1 M CA 2.474 57.909 55.300 0.226 0.000 1.124 1 M CB -0.233 32.532 32.600 0.276 0.000 1.353 1 M HN 0.554 nan 8.290 nan 0.000 0.410 2 F N 1.006 120.960 119.950 0.008 0.000 2.102 2 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 2 F C 1.795 177.576 175.800 -0.032 0.000 1.105 2 F CA 1.744 59.562 58.000 -0.304 0.000 1.239 2 F CB -0.370 38.287 39.000 -0.572 0.000 0.991 2 F HN 0.097 nan 8.300 nan 0.000 0.474 3 I N 0.264 120.801 120.570 -0.055 0.000 2.163 3 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 3 I C 2.339 178.294 176.117 -0.271 0.000 1.085 3 I CA 1.461 62.636 61.300 -0.209 0.000 1.347 3 I CB -0.554 37.288 38.000 -0.263 0.000 1.044 3 I HN 0.156 nan 8.210 nan 0.000 0.408 4 E N 0.370 120.497 120.200 -0.122 0.000 2.110 4 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 4 E C 2.018 178.617 176.600 -0.003 0.000 0.988 4 E CA 1.263 57.644 56.400 -0.031 0.000 0.804 4 E CB -0.397 29.356 29.700 0.088 0.000 0.745 4 E HN 0.481 nan 8.360 nan 0.000 0.458 5 F N 1.683 121.532 119.950 -0.168 0.000 2.134 5 F HA -0.112 4.414 4.527 -0.000 0.000 0.299 5 F C 2.218 177.932 175.800 -0.144 0.000 1.097 5 F CA 1.421 59.343 58.000 -0.129 0.000 1.264 5 F CB -0.388 38.532 39.000 -0.132 0.000 1.001 5 F HN -0.041 nan 8.300 nan 0.000 0.479 6 A N 0.879 123.389 122.820 -0.516 0.000 1.873 6 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 6 A C 2.331 179.632 177.584 -0.472 0.000 1.186 6 A CA 1.761 53.444 52.037 -0.590 0.000 0.616 6 A CB -1.219 17.451 19.000 -0.549 0.000 0.823 6 A HN 0.495 nan 8.150 nan 0.000 0.442 7 L N -0.496 120.531 121.223 -0.327 0.000 2.017 7 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 7 L C 2.637 179.401 176.870 -0.177 0.000 1.073 7 L CA 1.987 56.690 54.840 -0.229 0.000 0.745 7 L CB -0.432 41.553 42.059 -0.123 0.000 0.894 7 L HN 0.486 nan 8.230 nan 0.000 0.432 8 K N 0.192 120.507 120.400 -0.141 0.000 2.103 8 K HA -0.182 4.137 4.320 -0.000 0.000 0.207 8 K C 1.275 177.790 176.600 -0.141 0.000 1.048 8 K CA 1.534 57.769 56.287 -0.088 0.000 0.930 8 K CB 0.025 32.514 32.500 -0.017 0.000 0.716 8 K HN 0.343 nan 8.250 nan 0.000 0.444 9 N N 0.669 119.211 118.700 -0.263 0.000 2.276 9 N HA -0.005 4.735 4.740 -0.000 0.000 0.212 9 N C -0.483 174.798 175.510 -0.382 0.000 1.127 9 N CA 0.205 53.073 53.050 -0.303 0.000 0.834 9 N CB 1.023 39.298 38.487 -0.353 0.000 1.014 9 N HN 0.200 nan 8.380 nan 0.000 0.491 10 Q N -1.129 118.473 119.800 -0.331 0.000 2.416 10 Q HA -0.151 4.189 4.340 -0.000 0.000 0.235 10 Q C 1.227 176.969 176.000 -0.430 0.000 0.773 10 Q CA 0.439 56.061 55.803 -0.301 0.000 1.286 10 Q CB -2.090 26.520 28.738 -0.213 0.000 1.556 10 Q HN 0.231 nan 8.270 nan 0.000 0.650 11 V N -0.351 119.161 119.914 -0.671 0.000 2.453 11 V HA -0.075 4.045 4.120 -0.000 0.000 0.247 11 V C 1.097 176.720 176.094 -0.785 0.000 1.048 11 V CA 1.737 63.485 62.300 -0.921 0.000 1.049 11 V CB -0.085 30.826 31.823 -1.519 0.000 0.672 11 V HN 0.317 nan 8.190 nan 0.000 0.457 12 L N 0.897 121.774 121.223 -0.576 0.000 2.307 12 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 12 L C -0.482 176.163 176.870 -0.374 0.000 1.023 12 L CA -0.032 54.584 54.840 -0.373 0.000 0.810 12 L CB 1.190 43.094 42.059 -0.259 0.000 1.231 12 L HN 0.032 nan 8.230 nan 0.000 0.423 13 K N 4.480 124.678 120.400 -0.337 0.000 2.426 13 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 13 K C -1.618 174.921 176.600 -0.102 0.000 0.941 13 K CA -0.506 55.660 56.287 -0.201 0.000 0.808 13 K CB 2.144 34.616 32.500 -0.047 0.000 1.265 13 K HN 0.296 nan 8.250 nan 0.000 0.432 14 F N 0.123 120.307 119.950 0.391 0.000 2.492 14 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 14 F C 0.979 177.058 175.800 0.466 0.000 1.079 14 F CA -0.026 58.265 58.000 0.485 0.000 0.967 14 F CB 2.148 41.360 39.000 0.354 0.000 1.169 14 F HN 0.793 nan 8.300 nan 0.000 0.472 15 G N 1.577 110.734 108.800 0.596 0.000 2.451 15 G HA2 0.174 4.134 3.960 -0.000 0.000 0.083 15 G HA3 0.174 4.134 3.960 -0.000 0.000 0.083 15 G C -1.491 173.408 174.900 -0.002 0.000 1.107 15 G CA -0.773 44.409 45.100 0.138 0.000 1.117 15 G HN 0.466 nan 8.290 nan 0.000 0.454 16 E N -0.169 119.777 120.200 -0.423 0.000 2.260 16 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 16 E C -1.863 174.370 176.600 -0.613 0.000 0.887 16 E CA -0.334 55.897 56.400 -0.282 0.000 0.777 16 E CB 2.129 31.740 29.700 -0.149 0.000 1.205 16 E HN 0.253 nan 8.360 nan 0.000 0.414 17 F N 0.402 120.341 119.950 -0.017 0.000 2.556 17 F HA 0.300 4.827 4.527 -0.000 0.000 0.314 17 F C 0.306 176.083 175.800 -0.038 0.000 1.106 17 F CA -0.859 57.104 58.000 -0.062 0.000 0.911 17 F CB 2.158 41.114 39.000 -0.074 0.000 1.190 17 F HN 0.097 nan 8.300 nan 0.000 0.448 18 T N 4.800 119.418 114.554 0.108 0.000 2.727 18 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 18 T C 0.308 175.064 174.700 0.093 0.000 0.915 18 T CA -0.396 61.747 62.100 0.071 0.000 1.066 18 T CB -0.001 68.883 68.868 0.027 0.000 0.891 18 T HN 0.288 nan 8.240 nan 0.000 0.516 19 L N 2.956 124.234 121.223 0.092 0.000 2.475 19 L HA 0.317 4.657 4.340 -0.000 0.000 0.253 19 L C 1.932 178.836 176.870 0.057 0.000 1.198 19 L CA -0.752 54.149 54.840 0.100 0.000 0.814 19 L CB 0.418 42.497 42.059 0.033 0.000 1.134 19 L HN 0.617 nan 8.230 nan 0.000 0.478 20 K N 0.295 120.730 120.400 0.058 0.000 2.152 20 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 20 K C 1.950 178.555 176.600 0.009 0.000 1.048 20 K CA 1.657 57.964 56.287 0.033 0.000 0.933 20 K CB -0.163 32.357 32.500 0.034 0.000 0.721 20 K HN 0.748 nan 8.250 nan 0.000 0.447 21 S N -0.659 115.035 115.700 -0.010 0.000 2.515 21 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 21 S C 1.571 176.153 174.600 -0.030 0.000 0.987 21 S CA 0.704 58.886 58.200 -0.030 0.000 0.936 21 S CB 0.085 63.244 63.200 -0.068 0.000 0.766 21 S HN 0.489 nan 8.310 nan 0.000 0.528 22 G N 1.105 109.895 108.800 -0.017 0.000 2.213 22 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 22 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 22 G C 0.164 175.058 174.900 -0.009 0.000 0.991 22 G CA -0.218 44.878 45.100 -0.006 0.000 0.629 22 G HN 0.575 nan 8.290 nan 0.000 0.517 23 R N 0.218 120.681 120.500 -0.061 0.000 2.590 23 R HA 0.460 4.800 4.340 -0.000 0.000 0.274 23 R C 0.372 176.701 176.300 0.049 0.000 1.061 23 R CA 0.057 56.103 56.100 -0.088 0.000 1.081 23 R CB 0.576 30.660 30.300 -0.361 0.000 0.984 23 R HN 0.319 nan 8.270 nan 0.000 0.448 24 I N 1.772 122.422 120.570 0.135 0.000 2.291 24 I HA 0.058 4.228 4.170 -0.000 0.000 0.292 24 I C 0.399 176.652 176.117 0.227 0.000 1.064 24 I CA 0.035 61.424 61.300 0.148 0.000 1.269 24 I CB 1.307 39.380 38.000 0.121 0.000 1.418 24 I HN 0.469 nan 8.210 nan 0.000 0.485 25 S N 8.109 123.861 115.700 0.087 0.000 2.525 25 S HA 0.484 4.954 4.470 -0.000 0.000 0.290 25 S C -1.628 172.940 174.600 -0.053 0.000 1.152 25 S CA -1.653 56.411 58.200 -0.227 0.000 1.072 25 S CB 1.373 64.334 63.200 -0.398 0.000 1.027 25 S HN 0.421 nan 8.310 nan 0.000 0.500 26 P HA 0.144 nan 4.420 nan 0.000 0.249 26 P C -0.716 176.865 177.300 0.469 0.000 1.229 26 P CA 0.341 63.516 63.100 0.126 0.000 0.788 26 P CB -0.445 31.229 31.700 -0.043 0.000 1.072 27 Y N -2.935 117.463 120.300 0.163 0.000 2.597 27 Y HA 0.730 5.280 4.550 -0.000 0.000 0.340 27 Y C -1.985 173.893 175.900 -0.036 0.000 1.097 27 Y CA -1.954 56.270 58.100 0.207 0.000 1.037 27 Y CB 0.892 39.524 38.460 0.286 0.000 1.305 27 Y HN -0.263 nan 8.280 nan 0.000 0.463 28 F N 3.374 122.995 119.950 -0.548 0.000 2.578 28 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 28 F C -2.186 173.430 175.800 -0.308 0.000 1.094 28 F CA -1.651 55.937 58.000 -0.688 0.000 0.923 28 F CB 1.897 40.115 39.000 -1.302 0.000 1.230 28 F HN 0.623 nan 8.300 nan 0.000 0.450 29 F N 5.867 125.315 119.950 -0.836 0.000 2.539 29 F HA 0.479 5.006 4.527 -0.000 0.000 0.318 29 F C -1.415 174.036 175.800 -0.581 0.000 1.135 29 F CA -0.478 57.234 58.000 -0.479 0.000 0.915 29 F CB 1.126 39.992 39.000 -0.223 0.000 1.176 29 F HN 0.455 nan 8.300 nan 0.000 0.440 30 N N 4.319 122.633 118.700 -0.644 0.000 2.607 30 N HA 0.365 5.105 4.740 -0.000 0.000 0.271 30 N C 0.035 175.230 175.510 -0.526 0.000 1.142 30 N CA 0.159 52.968 53.050 -0.402 0.000 0.810 30 N CB 1.638 40.033 38.487 -0.154 0.000 1.306 30 N HN 0.695 nan 8.380 nan 0.000 0.536 31 A N 1.987 124.598 122.820 -0.348 0.000 2.178 31 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 31 A C 1.884 179.428 177.584 -0.066 0.000 1.157 31 A CA 1.482 53.414 52.037 -0.175 0.000 0.689 31 A CB -0.680 18.525 19.000 0.342 0.000 0.787 31 A HN 0.650 nan 8.150 nan 0.000 0.465 32 G N -0.090 108.663 108.800 -0.078 0.000 2.462 32 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 32 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 32 G C 1.336 176.186 174.900 -0.084 0.000 1.121 32 G CA 0.911 45.989 45.100 -0.036 0.000 0.758 32 G HN 0.496 nan 8.290 nan 0.000 0.559 33 L N -0.351 120.737 121.223 -0.226 0.000 2.465 33 L HA 0.168 4.508 4.340 -0.000 0.000 0.224 33 L C 0.466 177.197 176.870 -0.232 0.000 1.145 33 L CA -0.246 54.437 54.840 -0.260 0.000 0.834 33 L CB -0.144 41.700 42.059 -0.358 0.000 0.944 33 L HN 0.041 nan 8.230 nan 0.000 0.451 34 F N 1.885 121.765 119.950 -0.116 0.000 2.651 34 F HA 0.040 4.567 4.527 -0.000 0.000 0.347 34 F C 1.027 176.816 175.800 -0.019 0.000 1.284 34 F CA -0.586 57.370 58.000 -0.074 0.000 1.175 34 F CB -0.643 38.351 39.000 -0.010 0.000 1.542 34 F HN 0.212 nan 8.300 nan 0.000 0.661 35 N N -0.671 118.106 118.700 0.129 0.000 2.338 35 N HA 0.078 4.818 4.740 -0.000 0.000 0.251 35 N C -0.128 175.421 175.510 0.065 0.000 1.199 35 N CA -0.231 52.865 53.050 0.076 0.000 0.879 35 N CB -0.052 38.450 38.487 0.024 0.000 1.159 35 N HN 0.297 nan 8.380 nan 0.000 0.514 36 T N -5.946 108.662 114.554 0.090 0.000 2.916 36 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 36 T C 1.204 175.950 174.700 0.077 0.000 1.064 36 T CA -0.418 61.724 62.100 0.069 0.000 1.011 36 T CB 1.459 70.366 68.868 0.065 0.000 1.152 36 T HN -0.033 nan 8.240 nan 0.000 0.510 37 G N 0.417 109.249 108.800 0.054 0.000 2.440 37 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 37 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 37 G C 1.673 176.606 174.900 0.055 0.000 1.154 37 G CA 0.963 46.090 45.100 0.045 0.000 0.767 37 G HN 1.174 nan 8.290 nan 0.000 0.552 38 A N 0.314 123.174 122.820 0.067 0.000 1.933 38 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 38 A C 2.352 180.011 177.584 0.124 0.000 1.175 38 A CA 1.912 53.994 52.037 0.076 0.000 0.628 38 A CB -0.380 18.669 19.000 0.081 0.000 0.814 38 A HN 0.474 nan 8.150 nan 0.000 0.444 39 Q N -1.135 118.772 119.800 0.178 0.000 2.079 39 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 39 Q C 2.080 178.167 176.000 0.144 0.000 0.974 39 Q CA 1.351 57.319 55.803 0.275 0.000 0.840 39 Q CB -0.308 28.618 28.738 0.314 0.000 0.898 39 Q HN 0.577 nan 8.270 nan 0.000 0.430 40 L N 0.725 122.011 121.223 0.106 0.000 2.056 40 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 40 L C 2.165 179.060 176.870 0.042 0.000 1.078 40 L CA 1.992 56.870 54.840 0.065 0.000 0.749 40 L CB -0.834 41.259 42.059 0.057 0.000 0.901 40 L HN 0.117 nan 8.230 nan 0.000 0.433 41 A N -1.380 121.461 122.820 0.035 0.000 1.883 41 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 41 A C 2.269 179.853 177.584 -0.000 0.000 1.186 41 A CA 2.449 54.495 52.037 0.014 0.000 0.624 41 A CB -1.277 17.726 19.000 0.004 0.000 0.822 41 A HN 0.519 nan 8.150 nan 0.000 0.444 42 T N -0.012 114.525 114.554 -0.028 0.000 2.737 42 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 42 T C 1.855 176.561 174.700 0.010 0.000 1.038 42 T CA 1.445 63.460 62.100 -0.141 0.000 1.144 42 T CB -0.401 68.228 68.868 -0.398 0.000 0.866 42 T HN 0.323 nan 8.240 nan 0.000 0.434 43 L N 1.664 122.943 121.223 0.093 0.000 2.012 43 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 43 L C 2.610 179.686 176.870 0.343 0.000 1.073 43 L CA 2.037 57.040 54.840 0.272 0.000 0.748 43 L CB -1.051 41.056 42.059 0.081 0.000 0.891 43 L HN 0.232 nan 8.230 nan 0.000 0.431 44 A N -0.991 121.932 122.820 0.172 0.000 1.940 44 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 44 A C 2.114 179.792 177.584 0.157 0.000 1.176 44 A CA 1.895 54.003 52.037 0.119 0.000 0.631 44 A CB -0.947 18.069 19.000 0.026 0.000 0.814 44 A HN 0.593 nan 8.150 nan 0.000 0.446 45 D N -1.529 118.933 120.400 0.104 0.000 2.097 45 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 45 D C 1.664 177.973 176.300 0.015 0.000 0.989 45 D CA 1.318 55.351 54.000 0.055 0.000 0.827 45 D CB -0.314 40.451 40.800 -0.060 0.000 0.966 45 D HN 0.526 nan 8.370 nan 0.000 0.456 46 Y N -0.519 119.817 120.300 0.059 0.000 2.128 46 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 46 Y C 2.362 178.244 175.900 -0.029 0.000 1.154 46 Y CA 1.513 59.611 58.100 -0.005 0.000 1.149 46 Y CB -0.762 37.675 38.460 -0.038 0.000 0.976 46 Y HN 0.112 nan 8.280 nan 0.000 0.505 47 Y N -1.022 119.322 120.300 0.074 0.000 2.128 47 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 47 Y C 2.565 178.446 175.900 -0.032 0.000 1.154 47 Y CA 1.171 59.273 58.100 0.004 0.000 1.149 47 Y CB -0.734 37.733 38.460 0.013 0.000 0.976 47 Y HN 0.107 nan 8.280 nan 0.000 0.505 48 A N -0.028 122.872 122.820 0.134 0.000 1.883 48 A HA -0.293 4.026 4.320 -0.000 0.000 0.217 48 A C 2.063 179.553 177.584 -0.157 0.000 1.186 48 A CA 2.008 54.034 52.037 -0.020 0.000 0.624 48 A CB -0.798 18.183 19.000 -0.032 0.000 0.822 48 A HN 0.557 nan 8.150 nan 0.000 0.444 49 Q N -1.215 118.489 119.800 -0.160 0.000 2.096 49 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 49 Q C 2.084 178.025 176.000 -0.097 0.000 0.982 49 Q CA 1.468 57.165 55.803 -0.178 0.000 0.850 49 Q CB -0.345 28.326 28.738 -0.111 0.000 0.901 49 Q HN 0.580 nan 8.270 nan 0.000 0.422 50 L N 0.674 121.864 121.223 -0.055 0.000 2.056 50 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 50 L C 1.939 178.790 176.870 -0.032 0.000 1.078 50 L CA 1.554 56.364 54.840 -0.050 0.000 0.749 50 L CB -0.345 41.664 42.059 -0.083 0.000 0.901 50 L HN 0.197 nan 8.230 nan 0.000 0.433 51 I N -0.858 119.703 120.570 -0.015 0.000 2.179 51 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 51 I C 2.412 178.541 176.117 0.019 0.000 1.088 51 I CA 1.610 62.918 61.300 0.013 0.000 1.357 51 I CB -0.283 37.737 38.000 0.034 0.000 1.051 51 I HN 0.233 nan 8.210 nan 0.000 0.409 52 I N 0.630 121.174 120.570 -0.044 0.000 2.179 52 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 52 I C 2.661 178.759 176.117 -0.033 0.000 1.088 52 I CA 1.504 62.768 61.300 -0.060 0.000 1.357 52 I CB -0.382 37.513 38.000 -0.175 0.000 1.051 52 I HN 0.201 nan 8.210 nan 0.000 0.409 53 K N 0.964 121.340 120.400 -0.040 0.000 2.097 53 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 53 K C 2.316 178.913 176.600 -0.004 0.000 1.050 53 K CA 1.828 58.102 56.287 -0.022 0.000 0.938 53 K CB -0.076 32.409 32.500 -0.025 0.000 0.718 53 K HN 0.365 nan 8.250 nan 0.000 0.442 54 S N 0.524 116.226 115.700 0.002 0.000 2.399 54 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 54 S C 0.720 175.339 174.600 0.031 0.000 1.022 54 S CA 1.465 59.673 58.200 0.014 0.000 0.983 54 S CB -0.288 62.921 63.200 0.015 0.000 0.803 54 S HN 0.518 nan 8.310 nan 0.000 0.480 55 D N 0.156 120.582 120.400 0.044 0.000 2.837 55 D HA -0.136 4.503 4.640 -0.000 0.000 0.230 55 D C -0.505 175.842 176.300 0.078 0.000 1.152 55 D CA 0.632 54.664 54.000 0.053 0.000 0.736 55 D CB -2.078 38.738 40.800 0.027 0.000 1.084 55 D HN 0.375 nan 8.370 nan 0.000 0.429 56 V N 0.910 120.896 119.914 0.119 0.000 2.740 56 V HA 0.073 4.193 4.120 -0.000 0.000 0.303 56 V C 1.090 177.320 176.094 0.227 0.000 1.054 56 V CA 0.095 62.482 62.300 0.146 0.000 1.106 56 V CB 1.299 33.200 31.823 0.130 0.000 0.957 56 V HN 0.031 nan 8.190 nan 0.000 0.486 57 K N 5.336 125.835 120.400 0.165 0.000 2.248 57 K HA 0.488 4.808 4.320 -0.000 0.000 0.281 57 K C -0.745 175.970 176.600 0.192 0.000 1.054 57 K CA -0.098 56.255 56.287 0.110 0.000 0.903 57 K CB 1.049 33.575 32.500 0.044 0.000 1.077 57 K HN 0.761 nan 8.250 nan 0.000 0.474 58 Y N -1.225 119.078 120.300 0.006 0.000 2.656 58 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 58 Y C -0.223 175.674 175.900 -0.006 0.000 1.179 58 Y CA -0.966 57.136 58.100 0.003 0.000 1.050 58 Y CB 0.976 39.446 38.460 0.016 0.000 1.308 58 Y HN 0.291 nan 8.280 nan 0.000 0.456 59 D N 1.100 121.517 120.400 0.028 0.000 2.394 59 D HA 0.272 4.912 4.640 -0.000 0.000 0.226 59 D C 0.029 176.360 176.300 0.051 0.000 0.990 59 D CA 1.143 55.109 54.000 -0.057 0.000 0.902 59 D CB 1.360 42.142 40.800 -0.030 0.000 1.038 59 D HN 0.493 nan 8.370 nan 0.000 0.499 60 I N 1.230 121.949 120.570 0.249 0.000 2.619 60 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 60 I C -0.689 175.589 176.117 0.268 0.000 1.100 60 I CA -0.763 60.658 61.300 0.202 0.000 1.043 60 I CB 3.050 41.075 38.000 0.042 0.000 1.239 60 I HN -0.315 nan 8.210 nan 0.000 0.420 61 L N 5.274 126.631 121.223 0.223 0.000 2.313 61 L HA 0.278 4.618 4.340 -0.000 0.000 0.282 61 L C -0.785 176.169 176.870 0.140 0.000 1.092 61 L CA -0.038 54.874 54.840 0.120 0.000 0.831 61 L CB 0.434 42.563 42.059 0.117 0.000 1.159 61 L HN 0.408 nan 8.230 nan 0.000 0.442 62 F N 2.840 122.774 119.950 -0.027 0.000 2.426 62 F HA 0.646 5.173 4.527 -0.000 0.000 0.348 62 F C 0.376 176.215 175.800 0.063 0.000 1.124 62 F CA -0.916 57.079 58.000 -0.008 0.000 1.008 62 F CB 1.554 40.524 39.000 -0.050 0.000 1.139 62 F HN 0.306 nan 8.300 nan 0.000 0.452 63 G N 7.362 115.810 108.800 -0.586 0.000 2.603 63 G HA2 0.462 4.422 3.960 -0.000 0.000 0.324 63 G HA3 0.462 4.422 3.960 -0.000 0.000 0.324 63 G C -3.111 171.395 174.900 -0.658 0.000 1.178 63 G CA -1.617 43.242 45.100 -0.402 0.000 1.023 63 G HN 0.434 nan 8.290 nan 0.000 0.482 64 P HA 0.291 nan 4.420 nan 0.000 0.275 64 P C 0.312 177.487 177.300 -0.208 0.000 1.228 64 P CA -0.105 62.744 63.100 -0.418 0.000 0.786 64 P CB 1.407 33.022 31.700 -0.143 0.000 0.927 65 A N 2.874 125.574 122.820 -0.200 0.000 2.462 65 A HA 0.105 4.425 4.320 -0.000 0.000 0.243 65 A C 0.265 177.733 177.584 -0.193 0.000 1.076 65 A CA 0.228 52.058 52.037 -0.346 0.000 0.773 65 A CB -0.455 18.147 19.000 -0.664 0.000 1.010 65 A HN 0.586 nan 8.150 nan 0.000 0.493 66 Y N 0.670 120.953 120.300 -0.029 0.000 2.522 66 Y HA 0.064 4.614 4.550 -0.000 0.000 0.277 66 Y C 2.128 177.984 175.900 -0.072 0.000 1.104 66 Y CA 1.019 59.085 58.100 -0.057 0.000 1.260 66 Y CB 0.197 38.631 38.460 -0.044 0.000 1.151 66 Y HN 0.696 nan 8.280 nan 0.000 0.539 67 K N -0.266 120.194 120.400 0.101 0.000 2.211 67 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 67 K C 2.210 178.801 176.600 -0.015 0.000 1.050 67 K CA 1.066 57.383 56.287 0.049 0.000 0.945 67 K CB -0.373 32.169 32.500 0.070 0.000 0.732 67 K HN 0.361 nan 8.250 nan 0.000 0.451 68 G N 1.199 109.967 108.800 -0.053 0.000 2.484 68 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 68 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 68 G C 1.426 176.259 174.900 -0.112 0.000 1.130 68 G CA 0.247 45.287 45.100 -0.100 0.000 0.784 68 G HN 0.107 nan 8.290 nan 0.000 0.543 69 I N 1.597 122.066 120.570 -0.169 0.000 2.133 69 I HA -0.089 4.081 4.170 -0.000 0.000 0.238 69 I C 0.096 176.030 176.117 -0.306 0.000 1.074 69 I CA 1.055 62.133 61.300 -0.370 0.000 1.342 69 I CB -0.932 36.718 38.000 -0.582 0.000 1.053 69 I HN 0.109 nan 8.210 nan 0.000 0.404 70 P HA -0.123 nan 4.420 nan 0.000 0.218 70 P C 2.008 179.239 177.300 -0.114 0.000 1.149 70 P CA 1.471 64.485 63.100 -0.143 0.000 0.817 70 P CB -0.023 31.626 31.700 -0.085 0.000 0.785 71 L N -0.728 120.418 121.223 -0.129 0.000 2.017 71 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 71 L C 2.688 179.453 176.870 -0.175 0.000 1.073 71 L CA 1.359 56.073 54.840 -0.209 0.000 0.745 71 L CB -1.201 40.664 42.059 -0.324 0.000 0.894 71 L HN -0.173 nan 8.230 nan 0.000 0.432 72 V N -0.072 119.797 119.914 -0.076 0.000 2.427 72 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 72 V C 2.712 178.798 176.094 -0.014 0.000 1.051 72 V CA 1.690 63.995 62.300 0.007 0.000 1.048 72 V CB -0.806 31.105 31.823 0.145 0.000 0.666 72 V HN 0.477 nan 8.190 nan 0.000 0.456 73 A N 0.035 122.858 122.820 0.006 0.000 1.877 73 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 73 A C 2.417 179.940 177.584 -0.102 0.000 1.186 73 A CA 2.153 54.133 52.037 -0.095 0.000 0.620 73 A CB -0.759 18.194 19.000 -0.079 0.000 0.822 73 A HN 0.556 nan 8.150 nan 0.000 0.443 74 A N -0.239 122.535 122.820 -0.077 0.000 1.898 74 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 74 A C 2.123 179.684 177.584 -0.039 0.000 1.181 74 A CA 1.409 53.414 52.037 -0.054 0.000 0.620 74 A CB -0.588 18.383 19.000 -0.049 0.000 0.819 74 A HN 0.475 nan 8.150 nan 0.000 0.442 75 I N -0.161 120.374 120.570 -0.058 0.000 2.179 75 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 75 I C 2.696 178.821 176.117 0.014 0.000 1.088 75 I CA 1.482 62.770 61.300 -0.021 0.000 1.357 75 I CB -0.293 37.672 38.000 -0.058 0.000 1.051 75 I HN 0.217 nan 8.210 nan 0.000 0.409 76 S N 0.084 115.775 115.700 -0.013 0.000 2.370 76 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 76 S C 2.059 176.673 174.600 0.023 0.000 1.033 76 S CA 2.010 60.217 58.200 0.012 0.000 1.011 76 S CB -0.406 62.754 63.200 -0.066 0.000 0.852 76 S HN 0.477 nan 8.310 nan 0.000 0.457 77 T N 1.938 116.486 114.554 -0.009 0.000 2.708 77 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 77 T C 1.955 176.674 174.700 0.032 0.000 1.037 77 T CA 1.250 63.353 62.100 0.005 0.000 1.146 77 T CB -0.420 68.439 68.868 -0.014 0.000 0.865 77 T HN 0.183 nan 8.240 nan 0.000 0.435 78 V N 1.522 121.464 119.914 0.047 0.000 2.343 78 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 78 V C 2.513 178.710 176.094 0.172 0.000 1.051 78 V CA 1.417 63.767 62.300 0.084 0.000 1.036 78 V CB -0.707 31.179 31.823 0.104 0.000 0.654 78 V HN 0.422 nan 8.190 nan 0.000 0.451 79 L N -0.090 121.246 121.223 0.189 0.000 2.043 79 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 79 L C 2.681 179.660 176.870 0.182 0.000 1.075 79 L CA 1.803 56.786 54.840 0.239 0.000 0.752 79 L CB -0.736 41.407 42.059 0.140 0.000 0.891 79 L HN 0.391 nan 8.230 nan 0.000 0.432 80 A N -0.076 122.809 122.820 0.108 0.000 1.840 80 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 80 A C 2.183 179.792 177.584 0.041 0.000 1.198 80 A CA 1.272 53.352 52.037 0.072 0.000 0.608 80 A CB -0.704 18.331 19.000 0.059 0.000 0.839 80 A HN 0.338 nan 8.150 nan 0.000 0.443 81 L N -1.083 120.151 121.223 0.019 0.000 2.093 81 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 81 L C 2.602 179.426 176.870 -0.077 0.000 1.085 81 L CA 1.900 56.728 54.840 -0.021 0.000 0.755 81 L CB -0.291 41.754 42.059 -0.024 0.000 0.904 81 L HN 0.487 nan 8.230 nan 0.000 0.435 82 K N -1.008 119.314 120.400 -0.130 0.000 2.313 82 K HA -0.019 4.300 4.320 -0.000 0.000 0.197 82 K C 1.183 177.474 176.600 -0.516 0.000 1.061 82 K CA 0.398 56.463 56.287 -0.370 0.000 0.980 82 K CB 0.372 32.547 32.500 -0.542 0.000 0.888 82 K HN 0.132 nan 8.250 nan 0.000 0.502 83 Y N 0.334 120.630 120.300 -0.007 0.000 2.531 83 Y HA 0.240 4.790 4.550 -0.000 0.000 0.249 83 Y C 0.071 175.972 175.900 0.001 0.000 1.168 83 Y CA -0.477 57.621 58.100 -0.003 0.000 1.226 83 Y CB 0.490 38.950 38.460 0.001 0.000 1.177 83 Y HN 0.123 nan 8.280 nan 0.000 0.527 84 N N 1.243 119.999 118.700 0.094 0.000 2.725 84 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 84 N C -1.090 174.465 175.510 0.074 0.000 1.103 84 N CA 0.527 53.615 53.050 0.063 0.000 0.707 84 N CB -1.387 37.124 38.487 0.041 0.000 1.043 84 N HN 0.458 nan 8.380 nan 0.000 0.553 85 I N 0.175 120.805 120.570 0.100 0.000 2.355 85 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 85 I C -0.054 176.107 176.117 0.073 0.000 0.999 85 I CA -0.812 60.535 61.300 0.078 0.000 1.163 85 I CB 1.396 39.447 38.000 0.086 0.000 1.316 85 I HN 0.012 nan 8.210 nan 0.000 0.454 86 D N 7.577 128.008 120.400 0.052 0.000 2.485 86 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 86 D C -0.715 175.618 176.300 0.054 0.000 1.112 86 D CA -0.410 53.623 54.000 0.055 0.000 0.911 86 D CB 0.738 41.560 40.800 0.037 0.000 1.019 86 D HN 0.203 nan 8.370 nan 0.000 0.516 87 M N 4.379 124.032 119.600 0.088 0.000 2.180 87 M HA 0.463 4.943 4.480 -0.000 0.000 0.350 87 M C -2.452 173.922 176.300 0.124 0.000 1.125 87 M CA -2.277 53.082 55.300 0.099 0.000 1.031 87 M CB 1.626 34.314 32.600 0.147 0.000 1.623 87 M HN 0.062 nan 8.290 nan 0.000 0.451 88 P HA 0.220 nan 4.420 nan 0.000 0.268 88 P C -1.892 175.430 177.300 0.036 0.000 1.205 88 P CA 0.167 63.252 63.100 -0.024 0.000 0.771 88 P CB 0.068 31.728 31.700 -0.067 0.000 0.858 89 Y N 0.141 120.385 120.300 -0.093 0.000 2.605 89 Y HA 0.891 5.441 4.550 -0.000 0.000 0.343 89 Y C -1.100 174.605 175.900 -0.325 0.000 1.036 89 Y CA -1.747 56.242 58.100 -0.185 0.000 1.065 89 Y CB 1.085 39.407 38.460 -0.231 0.000 1.288 89 Y HN 0.563 nan 8.280 nan 0.000 0.481 90 A N 1.548 124.218 122.820 -0.250 0.000 2.594 90 A HA 0.831 5.151 4.320 -0.000 0.000 0.295 90 A C -2.211 175.220 177.584 -0.256 0.000 1.071 90 A CA -0.750 51.109 52.037 -0.297 0.000 0.685 90 A CB 1.041 20.014 19.000 -0.044 0.000 1.285 90 A HN 0.630 nan 8.150 nan 0.000 0.405 91 F N 0.552 120.665 119.950 0.273 0.000 2.620 91 F HA 0.683 5.210 4.527 -0.000 0.000 0.320 91 F C 0.063 176.079 175.800 0.360 0.000 1.069 91 F CA -0.710 57.386 58.000 0.161 0.000 0.953 91 F CB 1.790 40.834 39.000 0.073 0.000 1.322 91 F HN 0.731 nan 8.300 nan 0.000 0.479 92 D N -0.468 120.210 120.400 0.463 0.000 2.689 92 D HA 0.557 5.197 4.640 -0.000 0.000 0.255 92 D C -0.841 175.492 176.300 0.055 0.000 1.113 92 D CA -0.704 53.488 54.000 0.319 0.000 1.115 92 D CB 1.082 42.128 40.800 0.410 0.000 1.334 92 D HN 0.197 nan 8.370 nan 0.000 0.621 93 R N -0.747 119.718 120.500 -0.058 0.000 2.778 93 R HA 0.356 4.696 4.340 -0.000 0.000 0.277 93 R C 0.530 176.727 176.300 -0.172 0.000 0.977 93 R CA -0.892 55.120 56.100 -0.147 0.000 0.950 93 R CB 1.113 31.351 30.300 -0.103 0.000 1.165 93 R HN 0.449 nan 8.270 nan 0.000 0.474 94 K N 0.825 121.065 120.400 -0.266 0.000 2.167 94 K HA 0.024 4.343 4.320 -0.000 0.000 0.203 94 K C -0.243 176.324 176.600 -0.055 0.000 1.052 94 K CA 1.578 57.762 56.287 -0.173 0.000 0.956 94 K CB 0.496 32.876 32.500 -0.201 0.000 0.735 94 K HN 0.613 nan 8.250 nan 0.000 0.451 104 V N 0.449 120.272 119.914 -0.153 0.000 2.379 104 V HA 0.180 4.300 4.120 -0.000 0.000 0.245 104 V C 0.674 176.483 176.094 -0.475 0.000 1.044 104 V CA 1.329 63.392 62.300 -0.396 0.000 1.036 104 V CB -0.696 30.747 31.823 -0.632 0.000 0.664 104 V HN 0.485 nan 8.190 nan 0.000 0.453 105 F N -0.781 119.194 119.950 0.041 0.000 2.538 105 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 105 F C -0.116 175.723 175.800 0.064 0.000 1.066 105 F CA -1.194 56.850 58.000 0.074 0.000 0.946 105 F CB 1.631 40.655 39.000 0.040 0.000 1.199 105 F HN -0.134 nan 8.300 nan 0.000 0.473 106 V N -0.934 119.163 119.914 0.305 0.000 3.102 106 V HA 1.054 5.174 4.120 -0.000 0.000 0.312 106 V C 0.059 176.198 176.094 0.075 0.000 1.135 106 V CA -0.401 62.011 62.300 0.186 0.000 1.022 106 V CB 0.932 32.892 31.823 0.228 0.000 1.056 106 V HN 1.464 nan 8.190 nan 0.000 0.436 107 G N 0.660 109.445 108.800 -0.026 0.000 2.499 107 G HA2 0.297 4.257 3.960 -0.000 0.000 0.232 107 G HA3 0.297 4.257 3.960 -0.000 0.000 0.232 107 G C 0.316 175.069 174.900 -0.246 0.000 1.251 107 G CA -0.017 44.928 45.100 -0.259 0.000 0.917 107 G HN 2.422 nan 8.290 nan 0.000 0.580 108 A N 0.092 122.699 122.820 -0.356 0.000 2.462 108 A HA 0.497 4.817 4.320 -0.000 0.000 0.243 108 A C 0.430 177.916 177.584 -0.164 0.000 1.076 108 A CA 1.036 52.926 52.037 -0.245 0.000 0.773 108 A CB 0.360 19.206 19.000 -0.257 0.000 1.010 108 A HN 1.123 nan 8.150 nan 0.000 0.493 109 D N 2.181 122.505 120.400 -0.125 0.000 2.401 109 D HA 0.176 4.816 4.640 -0.000 0.000 0.254 109 D C 0.704 176.918 176.300 -0.144 0.000 1.192 109 D CA 0.398 54.331 54.000 -0.111 0.000 0.885 109 D CB 0.359 41.113 40.800 -0.077 0.000 1.147 109 D HN 0.449 nan 8.370 nan 0.000 0.478 110 M N 1.712 121.186 119.600 -0.210 0.000 2.495 110 M HA 0.030 4.509 4.480 -0.000 0.000 0.237 110 M C 0.476 176.643 176.300 -0.222 0.000 1.131 110 M CA 0.036 55.182 55.300 -0.257 0.000 1.032 110 M CB 0.251 32.585 32.600 -0.444 0.000 1.513 110 M HN 0.205 nan 8.290 nan 0.000 0.488 111 T N 2.652 117.107 114.554 -0.166 0.000 2.871 111 T HA 0.003 4.353 4.350 -0.000 0.000 0.296 111 T C 0.733 175.372 174.700 -0.102 0.000 0.998 111 T CA 0.122 62.148 62.100 -0.124 0.000 1.162 111 T CB 0.025 68.846 68.868 -0.079 0.000 0.947 111 T HN 0.432 nan 8.240 nan 0.000 0.536 112 N N 0.357 118.998 118.700 -0.098 0.000 2.828 112 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 112 N C -0.193 175.274 175.510 -0.072 0.000 1.044 112 N CA 1.145 54.151 53.050 -0.074 0.000 0.851 112 N CB -0.551 37.903 38.487 -0.056 0.000 1.136 112 N HN 0.509 nan 8.380 nan 0.000 0.572 113 K N 1.180 121.524 120.400 -0.093 0.000 2.211 113 K HA 0.466 4.785 4.320 -0.000 0.000 0.237 113 K C 0.553 177.114 176.600 -0.065 0.000 1.002 113 K CA -0.433 55.809 56.287 -0.075 0.000 0.885 113 K CB 1.481 33.929 32.500 -0.087 0.000 1.136 113 K HN 0.023 nan 8.250 nan 0.000 0.448 114 K N 0.972 121.360 120.400 -0.021 0.000 2.185 114 K HA 0.391 4.710 4.320 -0.000 0.000 0.269 114 K C -0.291 176.350 176.600 0.067 0.000 0.987 114 K CA -0.734 55.566 56.287 0.021 0.000 0.865 114 K CB 1.594 34.131 32.500 0.062 0.000 1.090 114 K HN 0.431 nan 8.250 nan 0.000 0.450 115 V N 0.492 120.431 119.914 0.042 0.000 3.001 115 V HA 0.598 4.718 4.120 -0.000 0.000 0.314 115 V C -1.230 174.884 176.094 0.033 0.000 1.099 115 V CA -1.211 61.128 62.300 0.064 0.000 0.989 115 V CB 1.701 33.505 31.823 -0.031 0.000 1.040 115 V HN 0.594 nan 8.190 nan 0.000 0.434 116 L N 3.635 124.808 121.223 -0.083 0.000 2.287 116 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 116 L C -0.537 176.320 176.870 -0.022 0.000 1.022 116 L CA -0.398 54.317 54.840 -0.208 0.000 0.814 116 L CB 1.212 42.831 42.059 -0.733 0.000 1.217 116 L HN 0.890 nan 8.230 nan 0.000 0.420 117 L N 5.951 127.220 121.223 0.077 0.000 2.281 117 L HA 0.500 4.839 4.340 -0.000 0.000 0.285 117 L C -0.946 175.979 176.870 0.092 0.000 1.074 117 L CA -0.318 54.625 54.840 0.172 0.000 0.817 117 L CB 0.513 42.718 42.059 0.243 0.000 1.168 117 L HN 0.495 nan 8.230 nan 0.000 0.434 118 I N 4.837 125.431 120.570 0.041 0.000 2.378 118 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 118 I C -0.306 175.830 176.117 0.032 0.000 0.992 118 I CA -0.183 61.143 61.300 0.043 0.000 1.154 118 I CB 1.289 39.266 38.000 -0.038 0.000 1.315 118 I HN 0.604 nan 8.210 nan 0.000 0.448 119 D N 2.910 123.382 120.400 0.119 0.000 2.752 119 D HA 0.187 4.827 4.640 -0.000 0.000 0.313 119 D C 0.146 176.566 176.300 0.200 0.000 1.225 119 D CA -0.265 53.800 54.000 0.107 0.000 0.976 119 D CB 2.475 43.337 40.800 0.103 0.000 1.443 119 D HN 0.469 nan 8.370 nan 0.000 0.515 120 D N -0.633 119.869 120.400 0.169 0.000 2.165 120 D HA 0.052 4.692 4.640 -0.000 0.000 0.213 120 D C 0.570 176.971 176.300 0.168 0.000 0.983 120 D CA 1.480 55.611 54.000 0.218 0.000 0.881 120 D CB 0.238 41.141 40.800 0.172 0.000 1.028 120 D HN 0.219 nan 8.370 nan 0.000 0.457 121 V N -2.075 117.908 119.914 0.115 0.000 3.158 121 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 121 V C -0.730 175.402 176.094 0.063 0.000 1.181 121 V CA -1.060 61.281 62.300 0.069 0.000 1.054 121 V CB 1.984 33.835 31.823 0.047 0.000 1.085 121 V HN 0.196 nan 8.190 nan 0.000 0.446 122 M N 2.742 122.366 119.600 0.039 0.000 1.996 122 M HA 0.346 4.826 4.480 -0.000 0.000 0.268 122 M C 0.435 176.751 176.300 0.028 0.000 0.888 122 M CA 0.052 55.379 55.300 0.045 0.000 0.939 122 M CB 1.485 34.106 32.600 0.035 0.000 1.736 122 M HN 1.076 nan 8.290 nan 0.000 0.407 123 T N 0.355 114.928 114.554 0.032 0.000 3.057 123 T HA 0.574 4.924 4.350 -0.000 0.000 0.254 123 T C 0.560 175.277 174.700 0.028 0.000 1.094 123 T CA 0.496 62.607 62.100 0.018 0.000 1.088 123 T CB 0.204 69.077 68.868 0.009 0.000 0.934 123 T HN 0.601 nan 8.240 nan 0.000 0.497 124 A N -0.250 122.601 122.820 0.051 0.000 2.593 124 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 124 A C 1.050 178.699 177.584 0.109 0.000 1.126 124 A CA -0.352 51.724 52.037 0.067 0.000 0.695 124 A CB 0.655 19.692 19.000 0.062 0.000 1.290 124 A HN 0.173 nan 8.150 nan 0.000 0.414 125 G N -0.795 108.094 108.800 0.148 0.000 2.920 125 G HA2 0.207 4.167 3.960 -0.000 0.000 0.208 125 G HA3 0.207 4.167 3.960 -0.000 0.000 0.208 125 G C 0.881 176.013 174.900 0.386 0.000 1.159 125 G CA 1.431 46.691 45.100 0.267 0.000 0.784 125 G HN 0.713 nan 8.290 nan 0.000 0.535 126 T N 1.791 116.488 114.554 0.238 0.000 2.635 126 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 126 T C 2.826 177.671 174.700 0.241 0.000 1.040 126 T CA 1.675 63.901 62.100 0.210 0.000 1.156 126 T CB -0.335 68.604 68.868 0.118 0.000 0.863 126 T HN 0.354 nan 8.240 nan 0.000 0.430 127 A N 0.938 123.879 122.820 0.202 0.000 1.902 127 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 127 A C 2.052 179.750 177.584 0.191 0.000 1.181 127 A CA 1.449 53.591 52.037 0.175 0.000 0.623 127 A CB -1.052 18.035 19.000 0.145 0.000 0.818 127 A HN 0.477 nan 8.150 nan 0.000 0.443 128 F N -0.670 119.329 119.950 0.081 0.000 2.095 128 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 128 F C 2.111 177.880 175.800 -0.052 0.000 1.104 128 F CA 1.960 59.945 58.000 -0.025 0.000 1.232 128 F CB -0.448 38.462 39.000 -0.150 0.000 0.987 128 F HN 0.316 nan 8.300 nan 0.000 0.475 129 Y N 0.730 121.107 120.300 0.128 0.000 2.165 129 Y HA -0.267 4.282 4.550 -0.000 0.000 0.286 129 Y C 2.670 178.607 175.900 0.062 0.000 1.155 129 Y CA 2.040 60.202 58.100 0.103 0.000 1.164 129 Y CB -0.803 37.761 38.460 0.174 0.000 0.978 129 Y HN 0.259 nan 8.280 nan 0.000 0.513 130 E N -0.300 120.022 120.200 0.203 0.000 2.070 130 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 130 E C 2.144 178.779 176.600 0.058 0.000 1.004 130 E CA 1.848 58.323 56.400 0.125 0.000 0.805 130 E CB -0.152 29.614 29.700 0.111 0.000 0.744 130 E HN 0.381 nan 8.360 nan 0.000 0.451 131 S N -0.271 115.428 115.700 -0.001 0.000 2.355 131 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 131 S C 1.610 176.093 174.600 -0.195 0.000 1.031 131 S CA 1.090 59.270 58.200 -0.032 0.000 0.993 131 S CB -0.620 62.599 63.200 0.033 0.000 0.859 131 S HN 0.457 nan 8.310 nan 0.000 0.453 132 Y N 3.377 123.372 120.300 -0.509 0.000 2.102 132 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 132 Y C 2.072 177.856 175.900 -0.193 0.000 1.178 132 Y CA 1.827 59.630 58.100 -0.496 0.000 1.146 132 Y CB -0.565 37.462 38.460 -0.722 0.000 0.968 132 Y HN 0.197 nan 8.280 nan 0.000 0.504 133 N N 0.333 118.973 118.700 -0.100 0.000 2.142 133 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 133 N C 1.699 177.151 175.510 -0.096 0.000 1.023 133 N CA 1.643 54.640 53.050 -0.088 0.000 0.852 133 N CB -0.263 38.290 38.487 0.109 0.000 0.998 133 N HN 0.468 nan 8.380 nan 0.000 0.424 134 K N 0.702 121.080 120.400 -0.036 0.000 2.057 134 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 134 K C 2.135 178.793 176.600 0.097 0.000 1.050 134 K CA 0.659 56.972 56.287 0.042 0.000 0.935 134 K CB -0.094 32.454 32.500 0.079 0.000 0.715 134 K HN 0.095 nan 8.250 nan 0.000 0.439 135 L N 1.002 122.178 121.223 -0.078 0.000 2.093 135 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 135 L C 2.506 179.228 176.870 -0.248 0.000 1.085 135 L CA 1.092 55.779 54.840 -0.255 0.000 0.755 135 L CB -0.285 41.503 42.059 -0.452 0.000 0.904 135 L HN 0.125 nan 8.230 nan 0.000 0.435 136 K N 0.447 120.660 120.400 -0.312 0.000 2.152 136 K HA -0.189 4.130 4.320 -0.000 0.000 0.206 136 K C 2.012 178.519 176.600 -0.155 0.000 1.048 136 K CA 1.072 57.183 56.287 -0.293 0.000 0.933 136 K CB 0.090 32.323 32.500 -0.445 0.000 0.721 136 K HN 0.126 nan 8.250 nan 0.000 0.447 137 I N 1.698 122.209 120.570 -0.098 0.000 2.335 137 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 137 I C 1.918 178.016 176.117 -0.032 0.000 1.129 137 I CA 1.407 62.682 61.300 -0.041 0.000 1.402 137 I CB -0.702 37.297 38.000 -0.003 0.000 1.069 137 I HN 0.327 nan 8.210 nan 0.000 0.424 138 I N -1.884 118.659 120.570 -0.046 0.000 3.889 138 I HA 0.302 4.472 4.170 -0.000 0.000 0.332 138 I C 0.629 176.685 176.117 -0.102 0.000 1.493 138 I CA -0.091 61.174 61.300 -0.059 0.000 1.158 138 I CB -0.419 37.550 38.000 -0.051 0.000 1.117 138 I HN 0.074 nan 8.210 nan 0.000 0.411 139 N N 2.003 120.640 118.700 -0.105 0.000 2.725 139 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 139 N C -0.220 175.215 175.510 -0.126 0.000 1.103 139 N CA 0.851 53.840 53.050 -0.101 0.000 0.707 139 N CB -0.959 37.487 38.487 -0.069 0.000 1.043 139 N HN 0.778 nan 8.380 nan 0.000 0.553 140 A N 0.350 123.060 122.820 -0.184 0.000 2.301 140 A HA 0.578 4.898 4.320 -0.000 0.000 0.312 140 A C 0.281 177.751 177.584 -0.191 0.000 1.182 140 A CA -0.495 51.413 52.037 -0.215 0.000 0.826 140 A CB 0.774 19.569 19.000 -0.342 0.000 1.134 140 A HN 0.379 nan 8.150 nan 0.000 0.501 141 K N 2.632 122.959 120.400 -0.121 0.000 2.221 141 K HA 0.601 4.920 4.320 -0.000 0.000 0.258 141 K C -1.109 175.472 176.600 -0.032 0.000 0.944 141 K CA -0.490 55.766 56.287 -0.052 0.000 0.823 141 K CB 0.907 33.410 32.500 0.006 0.000 1.113 141 K HN 0.678 nan 8.250 nan 0.000 0.431 142 I N 4.341 124.919 120.570 0.014 0.000 2.337 142 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 142 I C 0.875 177.058 176.117 0.111 0.000 1.046 142 I CA -0.148 61.179 61.300 0.045 0.000 1.324 142 I CB 1.488 39.517 38.000 0.048 0.000 1.409 142 I HN 0.808 nan 8.210 nan 0.000 0.494 143 A N 5.195 128.069 122.820 0.091 0.000 2.178 143 A HA 0.543 4.863 4.320 -0.000 0.000 0.211 143 A C 0.984 178.622 177.584 0.090 0.000 1.157 143 A CA 0.683 52.781 52.037 0.102 0.000 0.780 143 A CB 0.026 19.100 19.000 0.124 0.000 0.828 143 A HN 0.861 nan 8.150 nan 0.000 0.476 144 G N -2.454 106.395 108.800 0.082 0.000 2.328 144 G HA2 0.456 4.416 3.960 -0.000 0.000 0.295 144 G HA3 0.456 4.416 3.960 -0.000 0.000 0.295 144 G C -1.769 173.174 174.900 0.071 0.000 1.413 144 G CA -0.084 45.053 45.100 0.062 0.000 0.817 144 G HN 0.499 nan 8.290 nan 0.000 0.546 145 V N -0.425 119.523 119.914 0.056 0.000 2.789 145 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 145 V C -0.405 175.713 176.094 0.040 0.000 1.073 145 V CA -0.749 61.597 62.300 0.076 0.000 0.921 145 V CB 1.859 33.733 31.823 0.085 0.000 1.009 145 V HN 0.818 nan 8.190 nan 0.000 0.426 146 V N 5.637 125.594 119.914 0.070 0.000 2.531 146 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 146 V C -0.417 175.769 176.094 0.154 0.000 1.034 146 V CA -0.382 61.963 62.300 0.075 0.000 0.865 146 V CB 1.631 33.524 31.823 0.116 0.000 0.995 146 V HN 0.663 nan 8.190 nan 0.000 0.424 147 L N 2.659 123.896 121.223 0.023 0.000 2.279 147 L HA 0.549 4.889 4.340 -0.000 0.000 0.262 147 L C 1.407 178.151 176.870 -0.211 0.000 1.019 147 L CA -0.493 54.367 54.840 0.034 0.000 0.823 147 L CB 2.275 44.334 42.059 -0.001 0.000 1.358 147 L HN 0.710 nan 8.230 nan 0.000 0.432 148 S N 0.157 115.821 115.700 -0.060 0.000 2.406 148 S HA 0.164 4.634 4.470 -0.000 0.000 0.224 148 S C 0.392 174.828 174.600 -0.272 0.000 1.030 148 S CA 0.306 58.418 58.200 -0.147 0.000 0.958 148 S CB 0.294 63.693 63.200 0.331 0.000 0.811 148 S HN 0.508 nan 8.310 nan 0.000 0.489 149 I N 0.700 121.121 120.570 -0.248 0.000 2.752 149 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 149 I C -2.285 173.720 176.117 -0.187 0.000 1.219 149 I CA -0.692 60.387 61.300 -0.368 0.000 1.030 149 I CB 2.289 39.825 38.000 -0.773 0.000 1.259 149 I HN -0.028 nan 8.210 nan 0.000 0.423 150 D N 6.337 126.657 120.400 -0.133 0.000 2.453 150 D HA 0.351 4.991 4.640 -0.000 0.000 0.238 150 D C 0.542 176.856 176.300 0.024 0.000 1.088 150 D CA -0.354 53.618 54.000 -0.046 0.000 0.854 150 D CB 1.347 42.127 40.800 -0.032 0.000 1.076 150 D HN 0.488 nan 8.370 nan 0.000 0.533 151 R N 2.118 122.647 120.500 0.048 0.000 2.280 151 R HA 0.005 4.345 4.340 -0.000 0.000 0.207 151 R C 0.332 176.720 176.300 0.146 0.000 1.043 151 R CA 0.256 56.452 56.100 0.161 0.000 1.006 151 R CB -0.035 30.333 30.300 0.114 0.000 0.885 151 R HN 0.573 nan 8.270 nan 0.000 0.467 152 Q N 0.752 120.599 119.800 0.078 0.000 2.453 152 Q HA -0.215 4.125 4.340 -0.000 0.000 0.294 152 Q C -0.868 175.128 176.000 -0.007 0.000 1.295 152 Q CA 1.252 57.084 55.803 0.047 0.000 0.853 152 Q CB -1.370 27.428 28.738 0.100 0.000 1.193 152 Q HN 0.603 nan 8.270 nan 0.000 0.461 153 E N -0.974 119.227 120.200 0.002 0.000 2.336 153 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 153 E C -0.951 175.647 176.600 -0.003 0.000 0.906 153 E CA -1.309 55.086 56.400 -0.008 0.000 0.781 153 E CB 1.410 31.124 29.700 0.024 0.000 1.261 153 E HN -0.000 nan 8.360 nan 0.000 0.436 154 K N 0.988 121.391 120.400 0.004 0.000 2.484 154 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 154 K C 0.081 176.681 176.600 0.000 0.000 1.013 154 K CA 0.149 56.441 56.287 0.008 0.000 1.029 154 K CB 0.585 33.101 32.500 0.026 0.000 0.902 154 K HN 0.572 nan 8.250 nan 0.000 0.481 155 A N 3.230 126.051 122.820 0.003 0.000 2.280 155 A HA 0.099 4.419 4.320 -0.000 0.000 0.268 155 A C 0.001 177.587 177.584 0.003 0.000 1.111 155 A CA -0.375 51.664 52.037 0.002 0.000 0.814 155 A CB 0.247 19.254 19.000 0.012 0.000 1.093 155 A HN 0.775 nan 8.150 nan 0.000 0.498 156 K N 0.376 120.777 120.400 0.002 0.000 2.451 156 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 156 K C -0.761 175.843 176.600 0.007 0.000 1.020 156 K CA 0.603 56.892 56.287 0.002 0.000 1.008 156 K CB -0.079 32.422 32.500 0.002 0.000 0.917 156 K HN 0.625 nan 8.250 nan 0.000 0.478 157 D N 1.148 121.553 120.400 0.008 0.000 2.751 157 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 157 D C -0.874 175.429 176.300 0.006 0.000 1.149 157 D CA 1.228 55.232 54.000 0.007 0.000 0.682 157 D CB -1.088 39.715 40.800 0.004 0.000 1.068 157 D HN 0.401 nan 8.370 nan 0.000 0.429 158 S N -1.073 114.631 115.700 0.007 0.000 2.569 158 S HA 0.428 4.898 4.470 -0.000 0.000 0.280 158 S C -0.000 174.602 174.600 0.004 0.000 1.111 158 S CA -0.689 57.514 58.200 0.006 0.000 0.887 158 S CB 1.754 64.959 63.200 0.009 0.000 1.095 158 S HN -0.144 nan 8.310 nan 0.000 0.476 159 D N 1.505 121.904 120.400 -0.001 0.000 2.349 159 D HA 0.253 4.893 4.640 -0.000 0.000 0.215 159 D C 0.668 176.964 176.300 -0.006 0.000 1.016 159 D CA 0.626 54.622 54.000 -0.006 0.000 0.870 159 D CB -0.072 40.722 40.800 -0.009 0.000 0.917 159 D HN 0.648 nan 8.370 nan 0.000 0.524 160 I N -2.976 117.594 120.570 -0.001 0.000 3.174 160 I HA 0.492 4.662 4.170 -0.000 0.000 0.313 160 I C -0.088 176.030 176.117 0.001 0.000 1.155 160 I CA -1.311 59.988 61.300 -0.002 0.000 0.977 160 I CB 1.974 39.973 38.000 -0.002 0.000 1.248 160 I HN -0.256 nan 8.210 nan 0.000 0.453 161 S N 1.791 117.490 115.700 -0.001 0.000 2.593 161 S HA 0.471 4.941 4.470 -0.000 0.000 0.269 161 S C 1.120 175.720 174.600 0.000 0.000 1.334 161 S CA -0.103 58.097 58.200 -0.000 0.000 1.015 161 S CB 1.508 64.707 63.200 -0.001 0.000 0.912 161 S HN 0.998 nan 8.310 nan 0.000 0.541 162 A N 1.834 124.656 122.820 0.003 0.000 1.933 162 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 162 A C 2.406 179.975 177.584 -0.026 0.000 1.175 162 A CA 2.033 54.074 52.037 0.007 0.000 0.628 162 A CB -1.958 17.055 19.000 0.022 0.000 0.814 162 A HN 1.114 nan 8.150 nan 0.000 0.444 163 T N -1.844 112.690 114.554 -0.033 0.000 2.746 163 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 163 T C 1.906 176.570 174.700 -0.060 0.000 1.039 163 T CA 1.627 63.691 62.100 -0.060 0.000 1.142 163 T CB -0.259 68.585 68.868 -0.039 0.000 0.866 163 T HN 0.477 nan 8.240 nan 0.000 0.444 164 K N 1.166 121.547 120.400 -0.032 0.000 2.057 164 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 164 K C 2.527 179.112 176.600 -0.026 0.000 1.050 164 K CA 1.207 57.479 56.287 -0.024 0.000 0.935 164 K CB -0.140 32.353 32.500 -0.010 0.000 0.715 164 K HN 0.415 nan 8.250 nan 0.000 0.439 165 K N 0.584 120.973 120.400 -0.018 0.000 2.026 165 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 165 K C 1.932 178.532 176.600 -0.001 0.000 1.048 165 K CA 1.266 57.553 56.287 -0.001 0.000 0.929 165 K CB 0.010 32.525 32.500 0.025 0.000 0.713 165 K HN 0.040 nan 8.250 nan 0.000 0.439 166 I N 1.150 121.686 120.570 -0.057 0.000 2.226 166 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 166 I C 2.521 178.591 176.117 -0.078 0.000 1.100 166 I CA 1.257 62.468 61.300 -0.150 0.000 1.374 166 I CB -1.331 36.316 38.000 -0.589 0.000 1.057 166 I HN 0.297 nan 8.210 nan 0.000 0.413 167 S N 0.135 115.780 115.700 -0.091 0.000 2.368 167 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 167 S C 1.963 176.556 174.600 -0.011 0.000 1.030 167 S CA 1.492 59.664 58.200 -0.046 0.000 0.999 167 S CB -0.004 63.171 63.200 -0.041 0.000 0.844 167 S HN 0.498 nan 8.310 nan 0.000 0.459 168 Q N 0.043 119.831 119.800 -0.019 0.000 2.020 168 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 168 Q C 1.708 177.672 176.000 -0.061 0.000 0.974 168 Q CA 1.593 57.379 55.803 -0.028 0.000 0.829 168 Q CB -0.249 28.472 28.738 -0.028 0.000 0.894 168 Q HN 0.474 nan 8.270 nan 0.000 0.433 169 D N -0.399 119.948 120.400 -0.089 0.000 2.264 169 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 169 D C 0.759 176.724 176.300 -0.558 0.000 0.966 169 D CA 1.012 54.844 54.000 -0.281 0.000 0.864 169 D CB 0.103 40.718 40.800 -0.308 0.000 0.933 169 D HN 0.189 nan 8.370 nan 0.000 0.499 170 F N -0.591 119.288 119.950 -0.119 0.000 2.682 170 F HA 0.174 4.700 4.527 -0.000 0.000 0.308 170 F C 0.583 176.365 175.800 -0.030 0.000 1.093 170 F CA -0.512 57.437 58.000 -0.085 0.000 1.244 170 F CB 0.009 38.944 39.000 -0.107 0.000 1.052 170 F HN -0.264 nan 8.300 nan 0.000 0.573 171 N N 2.188 120.926 118.700 0.064 0.000 2.714 171 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 171 N C -0.789 174.764 175.510 0.071 0.000 1.024 171 N CA 0.910 53.987 53.050 0.046 0.000 0.726 171 N CB -1.199 37.306 38.487 0.030 0.000 0.908 171 N HN 0.575 nan 8.380 nan 0.000 0.542 172 I N -3.654 116.957 120.570 0.069 0.000 2.994 172 I HA 0.761 4.931 4.170 -0.000 0.000 0.306 172 I C -2.557 173.576 176.117 0.027 0.000 1.195 172 I CA -2.308 59.029 61.300 0.063 0.000 1.001 172 I CB 2.564 40.623 38.000 0.098 0.000 1.244 172 I HN -0.200 nan 8.210 nan 0.000 0.437 173 P HA 0.220 nan 4.420 nan 0.000 0.279 173 P C -0.778 176.518 177.300 -0.007 0.000 1.239 173 P CA -0.249 62.856 63.100 0.007 0.000 0.789 173 P CB 1.743 33.452 31.700 0.014 0.000 0.933 174 V N 4.708 124.608 119.914 -0.024 0.000 2.325 174 V HA 0.264 4.384 4.120 -0.000 0.000 0.280 174 V C 0.433 176.507 176.094 -0.033 0.000 1.016 174 V CA -0.424 61.855 62.300 -0.036 0.000 0.818 174 V CB 0.731 32.514 31.823 -0.066 0.000 1.019 174 V HN 0.391 nan 8.190 nan 0.000 0.434 175 L N 3.554 124.757 121.223 -0.033 0.000 2.375 175 L HA 0.978 5.318 4.340 -0.000 0.000 0.268 175 L C 0.308 177.125 176.870 -0.088 0.000 1.058 175 L CA -0.443 54.365 54.840 -0.053 0.000 0.803 175 L CB 1.638 43.668 42.059 -0.048 0.000 1.212 175 L HN 0.657 nan 8.230 nan 0.000 0.451 176 A N 0.758 123.500 122.820 -0.130 0.000 2.520 176 A HA 0.523 4.843 4.320 -0.000 0.000 0.298 176 A C 0.349 177.760 177.584 -0.289 0.000 1.051 176 A CA -0.516 51.396 52.037 -0.207 0.000 0.690 176 A CB 1.441 20.341 19.000 -0.166 0.000 1.281 176 A HN 0.414 nan 8.150 nan 0.000 0.402 177 V N 0.662 120.297 119.914 -0.465 0.000 2.332 177 V HA -0.057 4.063 4.120 -0.000 0.000 0.248 177 V C 1.426 177.216 176.094 -0.508 0.000 1.055 177 V CA 2.729 64.672 62.300 -0.595 0.000 1.038 177 V CB -0.408 30.843 31.823 -0.953 0.000 0.651 177 V HN 0.983 nan 8.190 nan 0.000 0.450 178 T N -0.859 113.440 114.554 -0.425 0.000 2.865 178 T HA 0.612 4.962 4.350 -0.000 0.000 0.294 178 T C -1.377 173.213 174.700 -0.184 0.000 1.119 178 T CA -0.439 61.521 62.100 -0.233 0.000 1.007 178 T CB 1.761 70.581 68.868 -0.079 0.000 1.225 178 T HN 0.580 nan 8.240 nan 0.000 0.515 179 N N 0.003 118.649 118.700 -0.090 0.000 3.020 179 N HA 0.307 5.047 4.740 -0.000 0.000 0.248 179 N C 0.044 175.586 175.510 0.054 0.000 1.480 179 N CA -0.939 52.101 53.050 -0.016 0.000 0.874 179 N CB -0.074 38.425 38.487 0.019 0.000 1.433 179 N HN 0.472 nan 8.380 nan 0.000 0.530 180 F N 0.644 120.606 119.950 0.020 0.000 2.095 180 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 180 F C 1.871 177.754 175.800 0.138 0.000 1.104 180 F CA 1.849 59.885 58.000 0.059 0.000 1.232 180 F CB -0.024 39.053 39.000 0.127 0.000 0.987 180 F HN 0.673 nan 8.300 nan 0.000 0.475 181 E N -0.242 120.104 120.200 0.243 0.000 2.070 181 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 181 E C 2.325 178.951 176.600 0.043 0.000 1.004 181 E CA 1.853 58.361 56.400 0.180 0.000 0.805 181 E CB -0.341 29.467 29.700 0.179 0.000 0.744 181 E HN 0.384 nan 8.360 nan 0.000 0.451 182 S N 0.515 116.226 115.700 0.018 0.000 2.368 182 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 182 S C 2.047 176.643 174.600 -0.008 0.000 1.029 182 S CA 0.697 58.902 58.200 0.008 0.000 0.988 182 S CB -0.139 63.073 63.200 0.020 0.000 0.838 182 S HN 0.194 nan 8.310 nan 0.000 0.462 183 I N 0.659 121.191 120.570 -0.064 0.000 2.226 183 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 183 I C 2.194 178.227 176.117 -0.141 0.000 1.100 183 I CA 1.197 62.453 61.300 -0.074 0.000 1.374 183 I CB -0.341 37.551 38.000 -0.180 0.000 1.057 183 I HN 0.211 nan 8.210 nan 0.000 0.413 184 F N 2.195 121.841 119.950 -0.506 0.000 2.134 184 F HA -0.242 4.284 4.527 -0.000 0.000 0.299 184 F C 2.427 178.031 175.800 -0.326 0.000 1.097 184 F CA 2.012 59.666 58.000 -0.576 0.000 1.264 184 F CB -0.510 38.149 39.000 -0.570 0.000 1.001 184 F HN 0.047 nan 8.300 nan 0.000 0.479 185 E N -0.443 119.604 120.200 -0.254 0.000 2.058 185 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 185 E C 2.247 178.717 176.600 -0.216 0.000 0.997 185 E CA 1.896 58.132 56.400 -0.274 0.000 0.801 185 E CB -1.121 28.504 29.700 -0.125 0.000 0.746 185 E HN 0.559 nan 8.360 nan 0.000 0.450 186 Y N -0.060 120.115 120.300 -0.209 0.000 2.165 186 Y HA -0.208 4.341 4.550 -0.000 0.000 0.286 186 Y C 2.105 177.844 175.900 -0.269 0.000 1.155 186 Y CA 1.861 59.862 58.100 -0.165 0.000 1.164 186 Y CB -0.252 38.175 38.460 -0.056 0.000 0.978 186 Y HN -0.029 nan 8.280 nan 0.000 0.513 187 V N 0.711 120.463 119.914 -0.271 0.000 2.343 187 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 187 V C 2.239 178.073 176.094 -0.432 0.000 1.051 187 V CA 2.333 64.338 62.300 -0.491 0.000 1.036 187 V CB -0.564 30.793 31.823 -0.776 0.000 0.654 187 V HN 0.356 nan 8.190 nan 0.000 0.451 188 K N -0.281 119.851 120.400 -0.445 0.000 2.097 188 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 188 K C 2.105 178.517 176.600 -0.312 0.000 1.049 188 K CA 1.580 57.638 56.287 -0.382 0.000 0.933 188 K CB -0.148 32.059 32.500 -0.490 0.000 0.717 188 K HN 0.565 nan 8.250 nan 0.000 0.442 189 E N 0.048 120.040 120.200 -0.346 0.000 2.216 189 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 189 E C 1.293 177.687 176.600 -0.343 0.000 0.988 189 E CA 0.635 56.849 56.400 -0.309 0.000 0.834 189 E CB 0.196 29.718 29.700 -0.297 0.000 0.772 189 E HN 0.349 nan 8.360 nan 0.000 0.479 190 N N -0.503 117.917 118.700 -0.466 0.000 2.297 190 N HA 0.127 4.867 4.740 -0.000 0.000 0.208 190 N C 0.400 175.734 175.510 -0.295 0.000 1.176 190 N CA 0.107 52.906 53.050 -0.419 0.000 0.882 190 N CB 1.335 39.428 38.487 -0.656 0.000 1.134 190 N HN -0.001 nan 8.380 nan 0.000 0.489 191 L N 1.458 122.496 121.223 -0.308 0.000 2.376 191 L HA 0.297 4.637 4.340 -0.000 0.000 0.267 191 L C 0.077 176.859 176.870 -0.148 0.000 1.035 191 L CA -1.085 53.619 54.840 -0.227 0.000 0.800 191 L CB 0.689 42.560 42.059 -0.313 0.000 1.290 191 L HN 0.041 nan 8.230 nan 0.000 0.462 192 D N -0.973 119.372 120.400 -0.092 0.000 2.360 192 D HA -0.065 4.575 4.640 -0.000 0.000 0.242 192 D C 0.671 176.956 176.300 -0.025 0.000 1.184 192 D CA -0.269 53.702 54.000 -0.048 0.000 0.930 192 D CB 0.708 41.496 40.800 -0.020 0.000 1.161 192 D HN 0.662 nan 8.370 nan 0.000 0.447 193 E N -0.264 119.932 120.200 -0.007 0.000 2.160 193 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 193 E C 1.302 177.933 176.600 0.051 0.000 0.991 193 E CA 1.397 57.808 56.400 0.018 0.000 0.810 193 E CB -0.003 29.706 29.700 0.015 0.000 0.742 193 E HN 0.610 nan 8.360 nan 0.000 0.466 194 T N 0.720 115.304 114.554 0.050 0.000 2.777 194 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 194 T C 1.674 176.443 174.700 0.116 0.000 1.040 194 T CA 1.435 63.580 62.100 0.074 0.000 1.141 194 T CB -0.200 68.704 68.868 0.061 0.000 0.868 194 T HN 0.163 nan 8.240 nan 0.000 0.444 195 M N 1.040 120.705 119.600 0.108 0.000 2.132 195 M HA 0.136 4.616 4.480 -0.000 0.000 0.263 195 M C 1.890 178.341 176.300 0.251 0.000 1.065 195 M CA 1.263 56.669 55.300 0.176 0.000 1.122 195 M CB -0.678 31.963 32.600 0.068 0.000 1.365 195 M HN 0.203 nan 8.290 nan 0.000 0.411 196 I N -0.103 120.556 120.570 0.148 0.000 2.208 196 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 196 I C 1.978 178.291 176.117 0.326 0.000 1.097 196 I CA 1.830 63.265 61.300 0.224 0.000 1.363 196 I CB -0.690 37.376 38.000 0.110 0.000 1.051 196 I HN 0.340 nan 8.210 nan 0.000 0.413 197 D N 0.908 121.443 120.400 0.225 0.000 2.144 197 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 197 D C 2.159 178.592 176.300 0.221 0.000 0.978 197 D CA 1.315 55.435 54.000 0.200 0.000 0.833 197 D CB 0.122 41.004 40.800 0.136 0.000 0.961 197 D HN 0.132 nan 8.370 nan 0.000 0.470 198 K N -0.832 119.720 120.400 0.253 0.000 2.032 198 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 198 K C 2.049 178.817 176.600 0.280 0.000 1.048 198 K CA 1.015 57.452 56.287 0.250 0.000 0.927 198 K CB -0.284 32.371 32.500 0.258 0.000 0.712 198 K HN 0.179 nan 8.250 nan 0.000 0.441 199 F N 1.766 121.820 119.950 0.173 0.000 2.134 199 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 199 F C 2.187 177.980 175.800 -0.011 0.000 1.097 199 F CA 1.456 59.523 58.000 0.112 0.000 1.264 199 F CB -0.147 38.822 39.000 -0.053 0.000 1.001 199 F HN -0.058 nan 8.300 nan 0.000 0.479 200 K N -0.368 120.123 120.400 0.151 0.000 2.026 200 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 200 K C 2.120 178.774 176.600 0.090 0.000 1.048 200 K CA 1.372 57.714 56.287 0.091 0.000 0.929 200 K CB -0.296 32.321 32.500 0.195 0.000 0.713 200 K HN 0.233 nan 8.250 nan 0.000 0.439 201 Q N -0.132 119.738 119.800 0.117 0.000 2.084 201 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 201 Q C 2.050 178.077 176.000 0.046 0.000 0.978 201 Q CA 1.522 57.367 55.803 0.070 0.000 0.844 201 Q CB -0.443 28.349 28.738 0.090 0.000 0.898 201 Q HN 0.433 nan 8.270 nan 0.000 0.426 202 Y N 1.624 121.930 120.300 0.009 0.000 2.145 202 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 202 Y C 2.732 178.590 175.900 -0.069 0.000 1.145 202 Y CA 2.051 60.168 58.100 0.028 0.000 1.148 202 Y CB -0.084 38.395 38.460 0.031 0.000 0.981 202 Y HN 0.035 nan 8.280 nan 0.000 0.507 203 R N 0.144 120.651 120.500 0.012 0.000 2.083 203 R HA -0.293 4.047 4.340 -0.000 0.000 0.237 203 R C 2.337 178.546 176.300 -0.153 0.000 1.137 203 R CA 2.049 58.048 56.100 -0.168 0.000 0.951 203 R CB -0.503 29.742 30.300 -0.092 0.000 0.851 203 R HN 0.389 nan 8.270 nan 0.000 0.434 204 Q N 0.830 120.566 119.800 -0.107 0.000 2.077 204 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 204 Q C 1.622 177.486 176.000 -0.226 0.000 0.989 204 Q CA 2.436 58.167 55.803 -0.121 0.000 0.853 204 Q CB 0.025 28.714 28.738 -0.083 0.000 0.907 204 Q HN 0.422 nan 8.270 nan 0.000 0.418 205 K N -1.772 118.399 120.400 -0.381 0.000 2.076 205 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 205 K C 1.170 177.311 176.600 -0.765 0.000 1.051 205 K CA 1.290 57.169 56.287 -0.680 0.000 0.949 205 K CB 0.139 31.980 32.500 -1.097 0.000 0.726 205 K HN 0.271 nan 8.250 nan 0.000 0.443 206 Y N -0.255 119.820 120.300 -0.376 0.000 2.471 206 Y HA 0.274 4.824 4.550 -0.000 0.000 0.249 206 Y C 1.027 176.768 175.900 -0.265 0.000 1.116 206 Y CA -0.805 57.076 58.100 -0.365 0.000 1.240 206 Y CB 0.293 38.386 38.460 -0.611 0.000 1.251 206 Y HN -0.081 nan 8.280 nan 0.000 0.527 207 G N 0.581 109.296 108.800 -0.142 0.000 2.491 207 G HA2 0.317 4.277 3.960 -0.000 0.000 0.238 207 G HA3 0.317 4.277 3.960 -0.000 0.000 0.238 207 G C 0.088 174.945 174.900 -0.073 0.000 1.277 207 G CA 0.108 45.121 45.100 -0.145 0.000 0.851 207 G HN 0.175 nan 8.290 nan 0.000 0.573 208 S N 0.000 115.671 115.700 -0.048 0.000 2.498 208 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 208 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 208 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517