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 1yar_1_S DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N 1.685 122.191 120.500 0.010 0.000 2.073 5 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 5 R C 1.714 178.021 176.300 0.013 0.000 1.120 5 R CA 1.602 57.709 56.100 0.011 0.000 0.967 5 R CB -0.259 30.047 30.300 0.010 0.000 0.862 5 R HN 0.674 nan 8.270 nan 0.000 0.436 6 A N 1.531 124.358 122.820 0.011 0.000 1.902 6 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 6 A C 2.399 179.991 177.584 0.014 0.000 1.181 6 A CA 1.723 53.767 52.037 0.012 0.000 0.623 6 A CB -0.679 18.327 19.000 0.010 0.000 0.818 6 A HN 0.394 nan 8.150 nan 0.000 0.443 7 A N -0.236 122.592 122.820 0.013 0.000 1.908 7 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 7 A C 2.187 179.782 177.584 0.019 0.000 1.181 7 A CA 1.571 53.617 52.037 0.015 0.000 0.627 7 A CB -0.626 18.381 19.000 0.013 0.000 0.818 7 A HN 0.482 nan 8.150 nan 0.000 0.445 8 L N -0.736 120.498 121.223 0.018 0.000 2.046 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 8 L C 2.515 179.400 176.870 0.026 0.000 1.077 8 L CA 1.329 56.182 54.840 0.022 0.000 0.747 8 L CB -0.477 41.594 42.059 0.019 0.000 0.896 8 L HN 0.391 nan 8.230 nan 0.000 0.432 9 I N -0.723 119.861 120.570 0.023 0.000 2.252 9 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 9 I C 2.657 178.793 176.117 0.031 0.000 1.102 9 I CA 1.026 62.341 61.300 0.025 0.000 1.385 9 I CB -0.169 37.843 38.000 0.021 0.000 1.064 9 I HN 0.284 nan 8.210 nan 0.000 0.414 10 Q N 1.236 121.052 119.800 0.027 0.000 2.124 10 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 10 Q C 1.869 177.890 176.000 0.035 0.000 0.977 10 Q CA 1.762 57.582 55.803 0.029 0.000 0.850 10 Q CB -0.167 28.584 28.738 0.022 0.000 0.901 10 Q HN 0.398 nan 8.270 nan 0.000 0.429 11 N N -0.245 118.476 118.700 0.035 0.000 2.084 11 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 11 N C 1.636 177.183 175.510 0.062 0.000 1.030 11 N CA 1.142 54.216 53.050 0.040 0.000 0.849 11 N CB -0.398 38.110 38.487 0.035 0.000 1.012 11 N HN 0.266 nan 8.380 nan 0.000 0.423 12 L N 0.821 122.085 121.223 0.068 0.000 1.989 12 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 12 L C 2.397 179.343 176.870 0.128 0.000 1.071 12 L CA 1.416 56.315 54.840 0.099 0.000 0.749 12 L CB -0.204 41.893 42.059 0.064 0.000 0.890 12 L HN 0.191 nan 8.230 nan 0.000 0.431 13 R N -0.523 120.030 120.500 0.088 0.000 2.115 13 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 13 R C 1.754 178.104 176.300 0.084 0.000 1.111 13 R CA 1.187 57.341 56.100 0.090 0.000 0.976 13 R CB -0.282 30.054 30.300 0.061 0.000 0.870 13 R HN 0.377 nan 8.270 nan 0.000 0.445 14 D N 0.006 120.443 120.400 0.061 0.000 2.219 14 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 14 D C 1.634 177.945 176.300 0.018 0.000 0.970 14 D CA 1.125 55.146 54.000 0.036 0.000 0.851 14 D CB 0.050 40.864 40.800 0.023 0.000 0.943 14 D HN 0.065 nan 8.370 nan 0.000 0.488 15 S N -0.746 114.979 115.700 0.041 0.000 2.406 15 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 15 S C 0.333 174.817 174.600 -0.194 0.000 1.030 15 S CA 0.343 58.513 58.200 -0.049 0.000 0.958 15 S CB 0.096 63.306 63.200 0.017 0.000 0.811 15 S HN 0.243 nan 8.310 nan 0.000 0.489 16 Y N 2.473 122.778 120.300 0.008 0.000 2.686 16 Y HA 0.359 4.908 4.550 -0.000 0.000 0.331 16 Y C 0.666 176.577 175.900 0.018 0.000 0.996 16 Y CA -0.967 57.138 58.100 0.007 0.000 1.293 16 Y CB 0.567 39.031 38.460 0.008 0.000 1.092 16 Y HN 0.082 nan 8.280 nan 0.000 0.524 17 T N -2.801 111.805 114.554 0.087 0.000 2.910 17 T HA 0.195 4.545 4.350 -0.000 0.000 0.279 17 T C 1.139 175.897 174.700 0.097 0.000 0.989 17 T CA -0.713 61.436 62.100 0.082 0.000 0.968 17 T CB 1.538 70.429 68.868 0.037 0.000 1.135 17 T HN 0.460 nan 8.240 nan 0.000 0.562 18 E N 0.287 120.549 120.200 0.105 0.000 2.160 18 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 18 E C 1.917 178.570 176.600 0.090 0.000 0.991 18 E CA 1.612 58.091 56.400 0.132 0.000 0.810 18 E CB -0.757 29.015 29.700 0.121 0.000 0.742 18 E HN 0.790 nan 8.360 nan 0.000 0.466 19 T N 0.418 114.999 114.554 0.044 0.000 2.759 19 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 19 T C 2.038 176.750 174.700 0.019 0.000 1.042 19 T CA 1.521 63.649 62.100 0.047 0.000 1.140 19 T CB -0.184 68.692 68.868 0.013 0.000 0.864 19 T HN 0.124 nan 8.240 nan 0.000 0.455 20 S N 1.802 117.497 115.700 -0.008 0.000 2.368 20 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 20 S C 2.549 177.095 174.600 -0.090 0.000 1.030 20 S CA 1.451 59.618 58.200 -0.056 0.000 0.999 20 S CB -0.416 62.758 63.200 -0.042 0.000 0.844 20 S HN 0.759 nan 8.310 nan 0.000 0.459 21 S N 1.319 116.988 115.700 -0.051 0.000 2.395 21 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 21 S C 1.632 176.002 174.600 -0.384 0.000 1.027 21 S CA 0.478 58.557 58.200 -0.203 0.000 0.965 21 S CB -0.707 62.461 63.200 -0.053 0.000 0.812 21 S HN 0.409 nan 8.310 nan 0.000 0.482 22 F N 3.385 123.136 119.950 -0.331 0.000 2.171 22 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 22 F C 2.495 178.105 175.800 -0.317 0.000 1.090 22 F CA 0.398 58.194 58.000 -0.341 0.000 1.293 22 F CB -1.032 37.843 39.000 -0.208 0.000 1.013 22 F HN 0.272 nan 8.300 nan 0.000 0.486 23 A N -0.235 122.375 122.820 -0.350 0.000 1.940 23 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 23 A C 2.376 179.693 177.584 -0.445 0.000 1.176 23 A CA 1.988 53.786 52.037 -0.397 0.000 0.631 23 A CB -1.377 17.488 19.000 -0.225 0.000 0.814 23 A HN 0.261 nan 8.150 nan 0.000 0.446 24 V N 0.566 120.184 119.914 -0.494 0.000 2.295 24 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 24 V C 2.450 178.047 176.094 -0.828 0.000 1.049 24 V CA 1.808 63.700 62.300 -0.681 0.000 1.024 24 V CB -0.622 30.700 31.823 -0.836 0.000 0.648 24 V HN 0.525 nan 8.190 nan 0.000 0.447 25 I N 0.078 120.182 120.570 -0.776 0.000 2.208 25 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 25 I C 2.520 178.423 176.117 -0.357 0.000 1.097 25 I CA 1.661 62.639 61.300 -0.537 0.000 1.363 25 I CB -1.265 36.447 38.000 -0.481 0.000 1.051 25 I HN 0.484 nan 8.210 nan 0.000 0.413 26 E N 0.426 120.293 120.200 -0.555 0.000 2.058 26 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 26 E C 2.048 178.518 176.600 -0.217 0.000 0.997 26 E CA 1.608 57.740 56.400 -0.447 0.000 0.801 26 E CB -0.080 29.251 29.700 -0.615 0.000 0.746 26 E HN 0.423 nan 8.360 nan 0.000 0.450 27 E N 0.306 120.383 120.200 -0.204 0.000 2.072 27 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 27 E C 1.592 178.261 176.600 0.115 0.000 0.985 27 E CA 1.150 57.514 56.400 -0.060 0.000 0.801 27 E CB -0.275 29.383 29.700 -0.071 0.000 0.750 27 E HN 0.260 nan 8.360 nan 0.000 0.452 28 W N 0.746 121.969 121.300 -0.128 0.000 2.363 28 W HA 0.049 4.709 4.660 -0.000 0.000 0.296 28 W C 2.429 178.903 176.519 -0.074 0.000 1.212 28 W CA 1.330 58.619 57.345 -0.093 0.000 1.260 28 W CB -1.197 28.207 29.460 -0.094 0.000 1.131 28 W HN 0.288 nan 8.180 nan 0.000 0.530 29 A N -0.718 122.190 122.820 0.148 0.000 2.066 29 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 29 A C 1.918 179.523 177.584 0.036 0.000 1.157 29 A CA 1.939 54.020 52.037 0.073 0.000 0.670 29 A CB -0.586 18.436 19.000 0.037 0.000 0.804 29 A HN 0.104 nan 8.150 nan 0.000 0.453 30 A N -1.214 121.621 122.820 0.025 0.000 2.759 30 A HA 0.507 4.827 4.320 -0.000 0.000 0.214 30 A C 2.202 179.793 177.584 0.012 0.000 2.342 30 A CA 0.853 52.894 52.037 0.007 0.000 1.364 30 A CB -1.198 17.794 19.000 -0.014 0.000 1.221 30 A HN 0.618 nan 8.150 nan 0.000 0.468 31 G N -0.799 108.007 108.800 0.011 0.000 2.422 31 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 31 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 31 G C 1.411 176.317 174.900 0.011 0.000 1.146 31 G CA 1.927 47.032 45.100 0.008 0.000 0.769 31 G HN 0.474 nan 8.290 nan 0.000 0.547 32 T N 1.319 115.892 114.554 0.031 0.000 2.701 32 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 32 T C 2.430 177.104 174.700 -0.044 0.000 1.040 32 T CA 0.907 63.003 62.100 -0.007 0.000 1.147 32 T CB -0.234 68.627 68.868 -0.012 0.000 0.865 32 T HN 0.146 nan 8.240 nan 0.000 0.426 33 L N 0.829 122.032 121.223 -0.033 0.000 2.083 33 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 33 L C 2.917 179.775 176.870 -0.021 0.000 1.083 33 L CA 1.361 56.178 54.840 -0.038 0.000 0.752 33 L CB -0.526 41.520 42.059 -0.022 0.000 0.899 33 L HN 0.334 nan 8.230 nan 0.000 0.433 34 Q N 0.217 120.011 119.800 -0.010 0.000 2.050 34 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 34 Q C 2.101 178.098 176.000 -0.005 0.000 0.980 34 Q CA 1.978 57.777 55.803 -0.006 0.000 0.840 34 Q CB 0.035 28.772 28.738 -0.003 0.000 0.898 34 Q HN 0.343 nan 8.270 nan 0.000 0.424 35 E N 0.631 120.827 120.200 -0.007 0.000 2.085 35 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 35 E C 1.742 178.345 176.600 0.004 0.000 0.994 35 E CA 1.669 58.068 56.400 -0.003 0.000 0.801 35 E CB -0.382 29.313 29.700 -0.008 0.000 0.743 35 E HN 0.548 nan 8.360 nan 0.000 0.453 36 I N 0.422 120.989 120.570 -0.006 0.000 2.163 36 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 36 I C 2.469 178.596 176.117 0.016 0.000 1.085 36 I CA 1.645 62.952 61.300 0.012 0.000 1.347 36 I CB -0.384 37.606 38.000 -0.015 0.000 1.044 36 I HN 0.207 nan 8.210 nan 0.000 0.408 37 E N 1.475 121.676 120.200 0.001 0.000 2.085 37 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 37 E C 2.172 178.773 176.600 0.002 0.000 0.994 37 E CA 1.757 58.156 56.400 -0.002 0.000 0.801 37 E CB -0.608 29.089 29.700 -0.005 0.000 0.743 37 E HN 0.403 nan 8.360 nan 0.000 0.453 38 G N 0.768 109.572 108.800 0.006 0.000 2.476 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 38 G C 1.715 176.623 174.900 0.014 0.000 1.164 38 G CA 1.214 46.319 45.100 0.008 0.000 0.768 38 G HN 0.357 nan 8.290 nan 0.000 0.560 39 I N 1.438 122.024 120.570 0.026 0.000 2.226 39 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 39 I C 3.289 179.410 176.117 0.008 0.000 1.100 39 I CA 1.001 62.324 61.300 0.038 0.000 1.374 39 I CB -0.224 37.835 38.000 0.099 0.000 1.057 39 I HN 0.242 nan 8.210 nan 0.000 0.413 40 A N 0.662 123.480 122.820 -0.004 0.000 1.908 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 40 A C 2.288 179.857 177.584 -0.026 0.000 1.181 40 A CA 1.543 53.561 52.037 -0.031 0.000 0.627 40 A CB -0.336 18.646 19.000 -0.030 0.000 0.818 40 A HN 0.202 nan 8.150 nan 0.000 0.445 41 K N -0.075 120.317 120.400 -0.012 0.000 2.097 41 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 41 K C 2.218 178.818 176.600 -0.000 0.000 1.050 41 K CA 1.292 57.575 56.287 -0.007 0.000 0.938 41 K CB -0.856 31.643 32.500 -0.002 0.000 0.718 41 K HN 0.456 nan 8.250 nan 0.000 0.442 42 A N 1.484 124.305 122.820 0.002 0.000 1.930 42 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 42 A C 2.418 180.006 177.584 0.007 0.000 1.175 42 A CA 1.908 53.949 52.037 0.007 0.000 0.627 42 A CB -0.545 18.461 19.000 0.010 0.000 0.815 42 A HN 0.279 nan 8.150 nan 0.000 0.443 43 A N -0.042 122.774 122.820 -0.006 0.000 1.902 43 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 43 A C 2.503 180.099 177.584 0.019 0.000 1.181 43 A CA 2.055 54.086 52.037 -0.010 0.000 0.623 43 A CB -1.015 17.953 19.000 -0.054 0.000 0.818 43 A HN 1.040 nan 8.150 nan 0.000 0.443 44 A N -0.272 122.549 122.820 0.002 0.000 1.902 44 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 44 A C 1.975 179.595 177.584 0.061 0.000 1.181 44 A CA 2.189 54.236 52.037 0.017 0.000 0.623 44 A CB -0.479 18.514 19.000 -0.012 0.000 0.818 44 A HN 0.563 nan 8.150 nan 0.000 0.443 45 E N 0.373 120.596 120.200 0.039 0.000 2.051 45 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 45 E C 2.022 178.651 176.600 0.048 0.000 0.991 45 E CA 1.753 58.176 56.400 0.039 0.000 0.799 45 E CB -0.535 29.179 29.700 0.023 0.000 0.748 45 E HN 0.446 nan 8.360 nan 0.000 0.449 46 A N 0.562 123.410 122.820 0.048 0.000 1.933 46 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 46 A C 2.326 179.950 177.584 0.065 0.000 1.175 46 A CA 1.817 53.882 52.037 0.047 0.000 0.628 46 A CB -1.063 17.956 19.000 0.032 0.000 0.814 46 A HN 0.562 nan 8.150 nan 0.000 0.444 47 H N -0.213 118.857 119.070 -0.000 0.000 2.319 47 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 47 H C 2.323 177.656 175.328 0.008 0.000 1.092 47 H CA 1.903 57.952 56.048 0.001 0.000 1.302 47 H CB -0.433 29.320 29.762 -0.015 0.000 1.373 47 H HN 0.425 nan 8.280 nan 0.000 0.497 48 G N 0.280 109.135 108.800 0.092 0.000 2.440 48 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 48 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 48 G C 1.973 176.869 174.900 -0.007 0.000 1.154 48 G CA 1.084 46.208 45.100 0.040 0.000 0.767 48 G HN 0.357 nan 8.290 nan 0.000 0.552 49 V N 1.058 120.975 119.914 0.006 0.000 2.332 49 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 49 V C 2.770 178.872 176.094 0.013 0.000 1.055 49 V CA 1.730 64.038 62.300 0.013 0.000 1.038 49 V CB -0.351 31.486 31.823 0.025 0.000 0.651 49 V HN 0.405 nan 8.190 nan 0.000 0.450 50 I N -0.626 119.932 120.570 -0.020 0.000 2.353 50 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 50 I C 2.678 178.746 176.117 -0.082 0.000 1.119 50 I CA 1.293 62.588 61.300 -0.009 0.000 1.417 50 I CB -0.441 37.525 38.000 -0.057 0.000 1.078 50 I HN 0.151 nan 8.210 nan 0.000 0.421 51 R N 1.187 121.585 120.500 -0.169 0.000 2.105 51 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 51 R C 1.335 177.601 176.300 -0.056 0.000 1.135 51 R CA 1.575 57.586 56.100 -0.148 0.000 0.967 51 R CB -0.121 30.095 30.300 -0.139 0.000 0.861 51 R HN 0.346 nan 8.270 nan 0.000 0.442 52 N N 0.124 118.810 118.700 -0.022 0.000 2.383 52 N HA 0.032 4.771 4.740 -0.000 0.000 0.192 52 N C -0.655 174.875 175.510 0.033 0.000 1.141 52 N CA 0.287 53.341 53.050 0.006 0.000 0.851 52 N CB 0.776 39.269 38.487 0.009 0.000 0.976 52 N HN 0.010 nan 8.380 nan 0.000 0.465 53 S N -0.294 115.444 115.700 0.063 0.000 2.525 53 S HA 0.387 4.857 4.470 -0.000 0.000 0.290 53 S C 0.125 174.824 174.600 0.164 0.000 1.152 53 S CA -0.475 57.806 58.200 0.135 0.000 1.072 53 S CB 1.950 65.311 63.200 0.267 0.000 1.027 53 S HN -0.013 nan 8.310 nan 0.000 0.500 54 T N 3.445 118.091 114.554 0.153 0.000 2.767 54 T HA 0.392 4.741 4.350 -0.000 0.000 0.284 54 T C -1.018 173.831 174.700 0.249 0.000 0.973 54 T CA -0.158 62.039 62.100 0.161 0.000 0.996 54 T CB 0.090 69.006 68.868 0.080 0.000 0.927 54 T HN 0.366 nan 8.240 nan 0.000 0.456 55 Y N 1.678 121.976 120.300 -0.003 0.000 2.310 55 Y HA 0.627 5.177 4.550 -0.001 0.000 0.326 55 Y C 0.884 176.784 175.900 -0.001 0.000 1.151 55 Y CA -0.541 57.559 58.100 -0.001 0.000 1.195 55 Y CB 1.345 39.806 38.460 0.002 0.000 1.210 55 Y HN 0.822 nan 8.280 nan 0.000 0.483 56 G N 1.771 110.601 108.800 0.050 0.000 3.105 56 G HA2 0.269 4.229 3.960 -0.000 0.000 0.277 56 G HA3 0.269 4.229 3.960 -0.000 0.000 0.277 56 G C 0.346 175.249 174.900 0.004 0.000 1.375 56 G CA -0.878 44.242 45.100 0.032 0.000 0.962 56 G HN 0.570 nan 8.290 nan 0.000 0.541 57 R N -0.779 119.722 120.500 0.002 0.000 2.159 57 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 57 R C 2.399 178.682 176.300 -0.029 0.000 1.131 57 R CA 1.874 57.971 56.100 -0.005 0.000 0.982 57 R CB -0.417 29.881 30.300 -0.003 0.000 0.868 57 R HN 0.462 nan 8.270 nan 0.000 0.453 58 A N 0.339 123.130 122.820 -0.048 0.000 2.070 58 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 58 A C 1.866 179.388 177.584 -0.104 0.000 1.159 58 A CA 1.093 53.090 52.037 -0.066 0.000 0.656 58 A CB -0.173 18.787 19.000 -0.067 0.000 0.800 58 A HN 0.344 nan 8.150 nan 0.000 0.453 59 Q N -0.591 119.114 119.800 -0.159 0.000 2.297 59 Q HA 0.154 4.494 4.340 -0.000 0.000 0.204 59 Q C 2.056 177.994 176.000 -0.103 0.000 0.962 59 Q CA 1.271 56.926 55.803 -0.247 0.000 0.879 59 Q CB -0.488 27.883 28.738 -0.611 0.000 0.947 59 Q HN 0.651 nan 8.270 nan 0.000 0.462 60 A N 0.138 122.931 122.820 -0.046 0.000 2.119 60 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 60 A C 1.502 179.067 177.584 -0.031 0.000 1.152 60 A CA 0.780 52.806 52.037 -0.019 0.000 0.708 60 A CB -0.052 18.948 19.000 -0.001 0.000 0.805 60 A HN 0.310 nan 8.150 nan 0.000 0.460 61 E N -0.899 119.277 120.200 -0.040 0.000 2.442 61 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 61 E C 0.452 177.032 176.600 -0.035 0.000 1.030 61 E CA 0.307 56.686 56.400 -0.035 0.000 0.869 61 E CB 0.202 29.882 29.700 -0.033 0.000 0.857 61 E HN 0.476 nan 8.360 nan 0.000 0.505 62 K N 0.534 120.910 120.400 -0.041 0.000 2.468 62 K HA 0.289 4.609 4.320 -0.000 0.000 0.252 62 K C -1.296 175.291 176.600 -0.021 0.000 0.932 62 K CA -0.469 55.799 56.287 -0.031 0.000 0.794 62 K CB 1.921 34.401 32.500 -0.033 0.000 1.241 62 K HN -0.214 nan 8.250 nan 0.000 0.428 63 S N 4.927 120.624 115.700 -0.004 0.000 2.474 63 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 63 S C -2.408 172.231 174.600 0.065 0.000 1.227 63 S CA -1.075 57.143 58.200 0.030 0.000 1.050 63 S CB 0.669 63.884 63.200 0.026 0.000 0.939 63 S HN 0.477 nan 8.310 nan 0.000 0.490 64 P HA 0.110 nan 4.420 nan 0.000 0.264 64 P C 0.683 178.028 177.300 0.075 0.000 1.229 64 P CA -0.090 63.059 63.100 0.081 0.000 0.780 64 P CB 0.495 32.261 31.700 0.110 0.000 0.808 65 E N 2.593 122.820 120.200 0.044 0.000 2.118 65 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 65 E C 1.629 178.243 176.600 0.024 0.000 0.992 65 E CA 1.271 57.691 56.400 0.034 0.000 0.804 65 E CB 0.024 29.737 29.700 0.022 0.000 0.741 65 E HN 0.623 nan 8.360 nan 0.000 0.458 66 Q N 0.527 120.339 119.800 0.020 0.000 2.084 66 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 66 Q C 2.365 178.361 176.000 -0.006 0.000 0.978 66 Q CA 0.939 56.749 55.803 0.011 0.000 0.844 66 Q CB 0.051 28.798 28.738 0.015 0.000 0.898 66 Q HN 0.261 nan 8.270 nan 0.000 0.426 67 L N 0.274 121.486 121.223 -0.019 0.000 2.056 67 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 67 L C 2.491 179.274 176.870 -0.146 0.000 1.078 67 L CA 0.787 55.563 54.840 -0.108 0.000 0.749 67 L CB -0.690 41.258 42.059 -0.185 0.000 0.901 67 L HN 0.310 nan 8.230 nan 0.000 0.433 68 L N 0.220 121.409 121.223 -0.058 0.000 2.042 68 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 68 L C 2.750 179.620 176.870 -0.000 0.000 1.076 68 L CA 1.507 56.342 54.840 -0.008 0.000 0.749 68 L CB -1.268 40.828 42.059 0.060 0.000 0.893 68 L HN 0.314 nan 8.230 nan 0.000 0.432 69 G N -0.353 108.450 108.800 0.004 0.000 2.421 69 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 69 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 69 G C 1.602 176.512 174.900 0.016 0.000 1.171 69 G CA 0.944 46.053 45.100 0.014 0.000 0.775 69 G HN 0.188 nan 8.290 nan 0.000 0.543 70 V N 0.883 120.797 119.914 0.000 0.000 2.295 70 V HA -0.133 3.986 4.120 -0.000 0.000 0.246 70 V C 2.937 179.055 176.094 0.039 0.000 1.049 70 V CA 1.601 63.907 62.300 0.010 0.000 1.024 70 V CB -0.450 31.362 31.823 -0.018 0.000 0.648 70 V HN 0.338 nan 8.190 nan 0.000 0.447 71 L N -0.517 120.711 121.223 0.008 0.000 2.046 71 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 71 L C 2.632 179.568 176.870 0.109 0.000 1.077 71 L CA 1.617 56.494 54.840 0.062 0.000 0.747 71 L CB -0.575 41.475 42.059 -0.014 0.000 0.896 71 L HN 0.347 nan 8.230 nan 0.000 0.432 72 Q N 0.469 120.310 119.800 0.069 0.000 2.061 72 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 72 Q C 2.287 178.327 176.000 0.067 0.000 0.984 72 Q CA 1.735 57.578 55.803 0.067 0.000 0.846 72 Q CB -0.085 28.683 28.738 0.050 0.000 0.902 72 Q HN 0.241 nan 8.270 nan 0.000 0.421 73 R N -1.239 119.302 120.500 0.068 0.000 2.091 73 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 73 R C 2.217 178.568 176.300 0.085 0.000 1.136 73 R CA 1.559 57.697 56.100 0.063 0.000 0.959 73 R CB -0.531 29.806 30.300 0.062 0.000 0.856 73 R HN 0.379 nan 8.270 nan 0.000 0.437 74 Y N 1.535 121.834 120.300 -0.001 0.000 2.181 74 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 74 Y C 2.481 178.380 175.900 -0.000 0.000 1.146 74 Y CA 1.837 59.933 58.100 -0.006 0.000 1.164 74 Y CB -0.303 38.154 38.460 -0.005 0.000 0.982 74 Y HN 0.070 nan 8.280 nan 0.000 0.515 75 Q N -0.138 119.643 119.800 -0.032 0.000 2.084 75 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 75 Q C 1.693 177.651 176.000 -0.070 0.000 0.978 75 Q CA 1.948 57.694 55.803 -0.096 0.000 0.844 75 Q CB -0.122 28.630 28.738 0.023 0.000 0.898 75 Q HN 0.437 nan 8.270 nan 0.000 0.426 76 D N 0.482 120.876 120.400 -0.011 0.000 2.123 76 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 76 D C 1.919 178.191 176.300 -0.047 0.000 0.992 76 D CA 0.964 54.972 54.000 0.013 0.000 0.833 76 D CB -0.238 40.568 40.800 0.011 0.000 0.954 76 D HN 0.271 nan 8.370 nan 0.000 0.455 77 L N 0.339 121.505 121.223 -0.095 0.000 2.017 77 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 77 L C 2.301 179.076 176.870 -0.160 0.000 1.073 77 L CA 1.522 56.288 54.840 -0.122 0.000 0.745 77 L CB -0.265 41.721 42.059 -0.121 0.000 0.894 77 L HN 0.033 nan 8.230 nan 0.000 0.432 78 C N -0.674 118.459 119.300 -0.279 0.000 2.429 78 C HA -0.211 4.249 4.460 -0.000 0.000 0.277 78 C C 2.646 177.620 174.990 -0.028 0.000 1.262 78 C CA 1.122 59.989 59.018 -0.252 0.000 1.733 78 C CB -1.472 26.003 27.740 -0.442 0.000 2.010 78 C HN 0.732 nan 8.230 nan 0.000 0.483 79 H N 1.112 120.110 119.070 -0.120 0.000 2.290 79 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 79 H C 2.002 177.359 175.328 0.049 0.000 1.087 79 H CA 1.862 57.886 56.048 -0.040 0.000 1.291 79 H CB -0.128 29.608 29.762 -0.043 0.000 1.369 79 H HN 0.397 nan 8.280 nan 0.000 0.492 80 N N 0.436 119.127 118.700 -0.015 0.000 2.069 80 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 80 N C 2.154 177.742 175.510 0.131 0.000 1.031 80 N CA 1.318 54.352 53.050 -0.026 0.000 0.852 80 N CB -0.529 37.921 38.487 -0.062 0.000 1.018 80 N HN 0.217 nan 8.380 nan 0.000 0.423 81 V N 0.568 120.547 119.914 0.109 0.000 2.358 81 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 81 V C 2.003 178.254 176.094 0.262 0.000 1.047 81 V CA 1.277 63.669 62.300 0.153 0.000 1.035 81 V CB -0.701 31.044 31.823 -0.130 0.000 0.658 81 V HN 0.278 nan 8.190 nan 0.000 0.452 82 Y N 0.395 120.751 120.300 0.094 0.000 2.097 82 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 82 Y C 2.654 178.642 175.900 0.147 0.000 1.152 82 Y CA 2.299 60.465 58.100 0.109 0.000 1.136 82 Y CB -0.511 37.994 38.460 0.075 0.000 0.975 82 Y HN 0.249 nan 8.280 nan 0.000 0.498 83 C N 0.338 119.883 119.300 0.409 0.000 2.425 83 C HA -0.214 4.246 4.460 -0.000 0.000 0.277 83 C C 2.589 177.669 174.990 0.150 0.000 1.280 83 C CA 1.424 60.610 59.018 0.281 0.000 1.744 83 C CB -1.245 26.653 27.740 0.263 0.000 1.989 83 C HN 0.638 nan 8.230 nan 0.000 0.491 84 Q N 0.684 120.587 119.800 0.172 0.000 2.084 84 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 84 Q C 2.521 178.530 176.000 0.014 0.000 0.978 84 Q CA 1.766 57.623 55.803 0.089 0.000 0.844 84 Q CB -0.328 28.537 28.738 0.213 0.000 0.898 84 Q HN 0.738 nan 8.270 nan 0.000 0.426 85 A N 1.104 124.038 122.820 0.191 0.000 1.933 85 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 85 A C 1.893 179.453 177.584 -0.040 0.000 1.175 85 A CA 1.345 53.456 52.037 0.122 0.000 0.628 85 A CB -0.355 18.750 19.000 0.175 0.000 0.814 85 A HN 0.225 nan 8.150 nan 0.000 0.444 86 E N -0.335 119.812 120.200 -0.088 0.000 2.110 86 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 86 E C 2.102 178.672 176.600 -0.050 0.000 0.988 86 E CA 1.637 57.981 56.400 -0.094 0.000 0.804 86 E CB -0.772 28.885 29.700 -0.072 0.000 0.745 86 E HN 0.610 nan 8.360 nan 0.000 0.458 87 T N 1.823 116.375 114.554 -0.003 0.000 2.684 87 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 87 T C 2.126 176.829 174.700 0.005 0.000 1.036 87 T CA 1.184 63.319 62.100 0.058 0.000 1.148 87 T CB -0.241 68.657 68.868 0.049 0.000 0.863 87 T HN 0.140 nan 8.240 nan 0.000 0.436 88 I N 0.579 121.101 120.570 -0.080 0.000 2.226 88 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 88 I C 2.810 178.926 176.117 -0.002 0.000 1.100 88 I CA 1.309 62.571 61.300 -0.064 0.000 1.374 88 I CB -0.436 37.476 38.000 -0.147 0.000 1.057 88 I HN 0.127 nan 8.210 nan 0.000 0.413 89 R N 0.250 120.735 120.500 -0.026 0.000 2.105 89 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 89 R C 2.345 178.614 176.300 -0.051 0.000 1.135 89 R CA 1.903 57.988 56.100 -0.024 0.000 0.967 89 R CB -0.691 29.584 30.300 -0.042 0.000 0.861 89 R HN 0.380 nan 8.270 nan 0.000 0.442 90 T N 0.866 115.355 114.554 -0.108 0.000 2.737 90 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 90 T C 2.044 176.675 174.700 -0.115 0.000 1.038 90 T CA 1.283 63.257 62.100 -0.210 0.000 1.144 90 T CB -0.182 68.366 68.868 -0.533 0.000 0.866 90 T HN -0.015 nan 8.240 nan 0.000 0.434 91 V N 1.471 121.381 119.914 -0.007 0.000 2.282 91 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 91 V C 2.339 178.469 176.094 0.060 0.000 1.057 91 V CA 1.690 64.042 62.300 0.086 0.000 1.032 91 V CB -0.614 31.298 31.823 0.148 0.000 0.645 91 V HN 0.489 nan 8.190 nan 0.000 0.447 92 I N 0.070 120.668 120.570 0.047 0.000 2.233 92 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 92 I C 2.655 178.764 176.117 -0.014 0.000 1.093 92 I CA 1.331 62.646 61.300 0.025 0.000 1.380 92 I CB -0.648 37.368 38.000 0.027 0.000 1.067 92 I HN 0.259 nan 8.210 nan 0.000 0.413 93 A N 1.574 124.381 122.820 -0.023 0.000 1.933 93 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 93 A C 2.229 179.799 177.584 -0.023 0.000 1.175 93 A CA 1.580 53.600 52.037 -0.028 0.000 0.628 93 A CB -0.965 18.020 19.000 -0.026 0.000 0.814 93 A HN 0.630 nan 8.150 nan 0.000 0.444 94 I N -4.340 116.214 120.570 -0.026 0.000 3.444 94 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 94 I C 1.365 177.485 176.117 0.004 0.000 1.302 94 I CA 0.757 62.051 61.300 -0.011 0.000 1.368 94 I CB -0.133 37.860 38.000 -0.012 0.000 1.048 94 I HN 0.117 nan 8.210 nan 0.000 0.487 95 R N 0.689 121.188 120.500 -0.002 0.000 2.508 95 R HA 0.456 4.796 4.340 -0.000 0.000 0.300 95 R C 0.224 176.509 176.300 -0.025 0.000 0.970 95 R CA -0.389 55.709 56.100 -0.003 0.000 1.102 95 R CB 0.646 30.950 30.300 0.007 0.000 1.246 95 R HN 0.298 nan 8.270 nan 0.000 0.539 96 I N 4.448 124.996 120.570 -0.036 0.000 2.662 96 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 96 I C -1.573 174.537 176.117 -0.011 0.000 1.161 96 I CA -1.195 60.074 61.300 -0.052 0.000 1.415 96 I CB 0.303 38.273 38.000 -0.049 0.000 1.385 96 I HN -0.097 nan 8.210 nan 0.000 0.552 97 P HA 0.114 nan 4.420 nan 0.000 0.284 97 P C -0.510 176.805 177.300 0.025 0.000 1.292 97 P CA -0.706 62.395 63.100 0.001 0.000 0.800 97 P CB 0.479 32.170 31.700 -0.015 0.000 1.188 98 E N 0.065 120.281 120.200 0.028 0.000 2.708 98 E HA -0.187 4.163 4.350 -0.000 0.000 0.260 98 E C -0.259 176.381 176.600 0.067 0.000 0.937 98 E CA 0.277 56.708 56.400 0.051 0.000 0.953 98 E CB -0.124 29.597 29.700 0.036 0.000 0.915 98 E HN 0.403 nan 8.360 nan 0.000 0.487 99 H N 4.339 123.421 119.070 0.021 0.000 2.975 99 H HA 0.130 4.686 4.556 -0.000 0.000 0.303 99 H C -0.624 174.715 175.328 0.019 0.000 1.023 99 H CA 0.640 56.704 56.048 0.026 0.000 1.473 99 H CB 0.382 30.159 29.762 0.026 0.000 1.498 99 H HN 0.355 nan 8.280 nan 0.000 0.549 100 K N 3.236 123.470 120.400 -0.277 0.000 2.466 100 K HA 0.182 4.502 4.320 -0.000 0.000 0.260 100 K C -0.192 176.295 176.600 -0.188 0.000 1.011 100 K CA -0.997 55.216 56.287 -0.123 0.000 0.871 100 K CB 1.584 34.048 32.500 -0.060 0.000 1.404 100 K HN 0.546 nan 8.250 nan 0.000 0.450 101 E N 1.811 121.973 120.200 -0.064 0.000 2.437 101 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 101 E C -0.506 176.071 176.600 -0.040 0.000 1.029 101 E CA 0.214 56.586 56.400 -0.046 0.000 0.948 101 E CB 0.270 29.971 29.700 0.002 0.000 1.082 101 E HN 0.605 nan 8.360 nan 0.000 0.456 102 E N -0.764 119.407 120.200 -0.048 0.000 2.437 102 E HA 0.277 4.627 4.350 -0.000 0.000 0.280 102 E C -0.920 175.656 176.600 -0.040 0.000 1.044 102 E CA -0.738 55.642 56.400 -0.035 0.000 0.826 102 E CB 0.868 30.555 29.700 -0.021 0.000 1.358 102 E HN -0.200 nan 8.360 nan 0.000 0.459 103 D N 0.169 120.551 120.400 -0.031 0.000 2.699 103 D HA -0.142 4.498 4.640 -0.000 0.000 0.239 103 D C -0.653 175.624 176.300 -0.039 0.000 1.136 103 D CA 0.750 54.731 54.000 -0.031 0.000 0.668 103 D CB -1.338 39.446 40.800 -0.028 0.000 1.060 103 D HN 0.524 nan 8.370 nan 0.000 0.429 104 N N -0.142 118.536 118.700 -0.037 0.000 2.234 104 N HA 0.189 4.929 4.740 -0.000 0.000 0.227 104 N C 1.776 177.272 175.510 -0.023 0.000 1.151 104 N CA -0.230 52.799 53.050 -0.034 0.000 0.865 104 N CB 0.175 38.640 38.487 -0.038 0.000 1.066 104 N HN 0.385 nan 8.380 nan 0.000 0.515 105 L N -0.403 120.802 121.223 -0.029 0.000 2.046 105 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 105 L C 2.314 179.162 176.870 -0.037 0.000 1.077 105 L CA 1.577 56.400 54.840 -0.029 0.000 0.747 105 L CB -0.486 41.552 42.059 -0.034 0.000 0.896 105 L HN 0.195 nan 8.230 nan 0.000 0.432 106 G N -0.700 108.070 108.800 -0.050 0.000 2.408 106 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.215 106 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.215 106 G C 1.593 176.451 174.900 -0.069 0.000 1.156 106 G CA 0.553 45.612 45.100 -0.067 0.000 0.793 106 G HN 0.159 nan 8.290 nan 0.000 0.535 107 V N 1.736 121.616 119.914 -0.057 0.000 2.392 107 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 107 V C 3.313 179.398 176.094 -0.014 0.000 1.059 107 V CA 2.002 64.262 62.300 -0.067 0.000 1.051 107 V CB -0.859 30.956 31.823 -0.014 0.000 0.658 107 V HN 0.453 nan 8.190 nan 0.000 0.455 108 A N -0.191 122.651 122.820 0.036 0.000 1.933 108 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 108 A C 2.390 179.998 177.584 0.040 0.000 1.175 108 A CA 2.002 54.084 52.037 0.074 0.000 0.628 108 A CB -0.622 18.401 19.000 0.039 0.000 0.814 108 A HN 0.358 nan 8.150 nan 0.000 0.444 109 V N -0.082 119.825 119.914 -0.011 0.000 2.295 109 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 109 V C 2.634 178.707 176.094 -0.035 0.000 1.049 109 V CA 2.294 64.578 62.300 -0.027 0.000 1.024 109 V CB -1.040 30.748 31.823 -0.059 0.000 0.648 109 V HN 0.642 nan 8.190 nan 0.000 0.447 110 Q N -0.902 118.844 119.800 -0.091 0.000 2.030 110 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 110 Q C 2.356 178.281 176.000 -0.125 0.000 0.986 110 Q CA 1.941 57.658 55.803 -0.144 0.000 0.843 110 Q CB -0.304 28.279 28.738 -0.260 0.000 0.904 110 Q HN 0.704 nan 8.270 nan 0.000 0.420 111 H N -0.258 118.817 119.070 0.009 0.000 2.387 111 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 111 H C 2.071 177.411 175.328 0.020 0.000 1.090 111 H CA 1.352 57.409 56.048 0.015 0.000 1.332 111 H CB -0.266 29.503 29.762 0.011 0.000 1.386 111 H HN 0.337 nan 8.280 nan 0.000 0.516 112 A N 0.651 123.544 122.820 0.122 0.000 1.908 112 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 112 A C 2.828 180.455 177.584 0.071 0.000 1.181 112 A CA 1.823 53.908 52.037 0.079 0.000 0.627 112 A CB -0.793 18.239 19.000 0.053 0.000 0.818 112 A HN 0.226 nan 8.150 nan 0.000 0.445 113 V N -0.168 119.783 119.914 0.062 0.000 2.488 113 V HA -0.169 3.950 4.120 -0.000 0.000 0.246 113 V C 2.499 178.644 176.094 0.085 0.000 1.046 113 V CA 1.552 63.900 62.300 0.079 0.000 1.053 113 V CB -0.702 31.170 31.823 0.082 0.000 0.679 113 V HN 0.542 nan 8.190 nan 0.000 0.458 114 L N 0.036 121.303 121.223 0.073 0.000 2.079 114 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 114 L C 2.578 179.495 176.870 0.078 0.000 1.081 114 L CA 1.863 56.747 54.840 0.074 0.000 0.752 114 L CB -0.556 41.551 42.059 0.080 0.000 0.896 114 L HN 0.319 nan 8.230 nan 0.000 0.433 115 K N 0.682 121.133 120.400 0.085 0.000 2.026 115 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 115 K C 2.177 178.813 176.600 0.061 0.000 1.048 115 K CA 1.527 57.856 56.287 0.070 0.000 0.929 115 K CB -0.118 32.422 32.500 0.067 0.000 0.713 115 K HN 0.234 nan 8.250 nan 0.000 0.439 116 I N 0.900 121.509 120.570 0.066 0.000 2.226 116 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 116 I C 1.935 178.092 176.117 0.066 0.000 1.100 116 I CA 1.279 62.616 61.300 0.063 0.000 1.374 116 I CB 0.020 38.063 38.000 0.072 0.000 1.057 116 I HN 0.238 nan 8.210 nan 0.000 0.413 117 I N 0.723 121.342 120.570 0.082 0.000 2.226 117 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 117 I C 2.014 178.158 176.117 0.044 0.000 1.100 117 I CA 1.230 62.581 61.300 0.084 0.000 1.374 117 I CB -0.694 37.362 38.000 0.094 0.000 1.057 117 I HN 0.258 nan 8.210 nan 0.000 0.413 118 D N 0.763 121.187 120.400 0.039 0.000 2.104 118 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 118 D C 1.978 178.301 176.300 0.039 0.000 0.994 118 D CA 1.328 55.347 54.000 0.031 0.000 0.830 118 D CB -0.312 40.513 40.800 0.041 0.000 0.959 118 D HN 0.425 nan 8.370 nan 0.000 0.452 119 E N 0.099 120.324 120.200 0.042 0.000 2.070 119 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 119 E C 2.177 178.797 176.600 0.033 0.000 1.004 119 E CA 0.688 57.112 56.400 0.041 0.000 0.805 119 E CB -0.142 29.579 29.700 0.035 0.000 0.744 119 E HN 0.097 nan 8.360 nan 0.000 0.451 120 L N 1.491 122.726 121.223 0.020 0.000 1.990 120 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 120 L C 1.979 178.862 176.870 0.021 0.000 1.072 120 L CA 2.127 56.966 54.840 -0.001 0.000 0.755 120 L CB -0.458 41.597 42.059 -0.006 0.000 0.889 120 L HN 0.157 nan 8.230 nan 0.000 0.432 121 E N -0.745 119.470 120.200 0.025 0.000 2.072 121 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 121 E C 2.082 178.766 176.600 0.141 0.000 0.985 121 E CA 1.223 57.658 56.400 0.058 0.000 0.801 121 E CB -0.008 29.631 29.700 -0.102 0.000 0.750 121 E HN 0.453 nan 8.360 nan 0.000 0.452 122 I N 0.911 121.542 120.570 0.102 0.000 2.429 122 I HA -0.087 4.083 4.170 -0.000 0.000 0.247 122 I C 2.018 178.193 176.117 0.097 0.000 1.099 122 I CA 1.175 62.543 61.300 0.114 0.000 1.422 122 I CB -0.616 37.439 38.000 0.092 0.000 1.112 122 I HN -0.019 nan 8.210 nan 0.000 0.430 123 K N 0.136 120.585 120.400 0.081 0.000 2.078 123 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 123 K C 2.055 178.714 176.600 0.098 0.000 1.043 123 K CA 1.295 57.632 56.287 0.084 0.000 0.960 123 K CB -0.191 32.357 32.500 0.081 0.000 0.761 123 K HN 0.150 nan 8.250 nan 0.000 0.448 124 T N 2.273 116.879 114.554 0.087 0.000 2.777 124 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 124 T C 1.827 176.584 174.700 0.094 0.000 1.040 124 T CA 1.012 63.172 62.100 0.100 0.000 1.141 124 T CB -0.079 68.791 68.868 0.003 0.000 0.868 124 T HN 0.066 nan 8.240 nan 0.000 0.444 125 L N 0.446 121.705 121.223 0.060 0.000 2.492 125 L HA 0.247 4.587 4.340 -0.000 0.000 0.223 125 L C 1.763 178.636 176.870 0.004 0.000 1.132 125 L CA 0.203 55.059 54.840 0.027 0.000 0.850 125 L CB -0.720 41.365 42.059 0.043 0.000 0.966 125 L HN 0.462 nan 8.230 nan 0.000 0.454 126 G N 0.990 109.821 108.800 0.051 0.000 2.366 126 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.299 126 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.299 126 G C 0.957 175.876 174.900 0.032 0.000 1.020 126 G CA 0.654 45.787 45.100 0.055 0.000 1.026 126 G HN 0.527 nan 8.290 nan 0.000 0.512 127 S N -1.264 114.478 115.700 0.070 0.000 2.527 127 S HA 0.392 4.862 4.470 -0.000 0.000 0.222 127 S C 1.548 176.293 174.600 0.242 0.000 0.985 127 S CA 0.773 59.012 58.200 0.064 0.000 0.921 127 S CB 0.501 63.767 63.200 0.109 0.000 0.772 127 S HN 1.546 nan 8.310 nan 0.000 0.529 128 G N 1.073 109.996 108.800 0.206 0.000 2.539 128 G HA2 0.351 4.311 3.960 -0.000 0.000 0.258 128 G HA3 0.351 4.311 3.960 -0.000 0.000 0.258 128 G C 0.393 175.391 174.900 0.163 0.000 1.202 128 G CA -0.553 44.648 45.100 0.169 0.000 0.851 128 G HN 0.419 nan 8.290 nan 0.000 0.556 129 E N 0.095 120.346 120.200 0.086 0.000 2.110 129 E HA -0.050 4.299 4.350 -0.000 0.000 0.193 129 E C 0.176 176.805 176.600 0.049 0.000 0.988 129 E CA 0.904 57.324 56.400 0.034 0.000 0.804 129 E CB 0.036 29.736 29.700 -0.001 0.000 0.745 129 E HN 0.370 nan 8.360 nan 0.000 0.458 130 K N 0.661 121.096 120.400 0.058 0.000 2.501 130 K HA 0.333 4.653 4.320 -0.000 0.000 0.252 130 K C -1.127 175.509 176.600 0.060 0.000 0.934 130 K CA -0.429 55.890 56.287 0.053 0.000 0.797 130 K CB 2.447 34.968 32.500 0.036 0.000 1.270 130 K HN -0.138 nan 8.250 nan 0.000 0.431 131 S N 0.805 116.540 115.700 0.059 0.000 2.576 131 S HA 0.263 4.732 4.470 -0.000 0.000 0.276 131 S C 0.674 175.301 174.600 0.044 0.000 1.339 131 S CA -0.724 57.509 58.200 0.056 0.000 1.039 131 S CB 1.065 64.296 63.200 0.052 0.000 0.902 131 S HN 0.740 nan 8.310 nan 0.000 0.516 132 G N 1.025 109.851 108.800 0.043 0.000 2.570 132 G HA2 0.256 4.216 3.960 -0.000 0.000 0.276 132 G HA3 0.256 4.216 3.960 -0.000 0.000 0.276 132 G C 1.092 176.010 174.900 0.029 0.000 1.346 132 G CA -0.099 45.022 45.100 0.035 0.000 1.034 132 G HN 0.781 nan 8.290 nan 0.000 0.512 133 S N -1.482 114.233 115.700 0.025 0.000 2.469 133 S HA -0.034 4.436 4.470 -0.000 0.000 0.238 133 S C 2.204 176.817 174.600 0.020 0.000 0.998 133 S CA 1.165 59.377 58.200 0.020 0.000 0.957 133 S CB -0.285 62.925 63.200 0.017 0.000 0.764 133 S HN 0.882 nan 8.310 nan 0.000 0.514 134 G N 1.084 109.898 108.800 0.024 0.000 2.598 134 G HA2 0.411 4.371 3.960 -0.000 0.000 0.215 134 G HA3 0.411 4.371 3.960 -0.000 0.000 0.215 134 G C 0.940 175.854 174.900 0.023 0.000 1.131 134 G CA 0.159 45.273 45.100 0.024 0.000 0.785 134 G HN 1.170 nan 8.290 nan 0.000 0.539 135 G N -0.891 107.924 108.800 0.024 0.000 2.642 135 G HA2 0.324 4.284 3.960 -0.000 0.000 0.231 135 G HA3 0.324 4.284 3.960 -0.000 0.000 0.231 135 G C 0.003 174.920 174.900 0.030 0.000 1.338 135 G CA -0.124 44.990 45.100 0.023 0.000 0.883 135 G HN 1.455 nan 8.290 nan 0.000 0.570 136 A N 0.655 123.490 122.820 0.024 0.000 2.586 136 A HA 0.780 5.099 4.320 -0.000 0.000 0.320 136 A C -0.433 177.158 177.584 0.010 0.000 1.281 136 A CA -0.026 52.029 52.037 0.030 0.000 0.775 136 A CB 1.155 20.178 19.000 0.037 0.000 1.122 136 A HN 0.781 nan 8.150 nan 0.000 0.470 137 P HA -0.043 nan 4.420 nan 0.000 0.223 137 P C 0.761 178.010 177.300 -0.084 0.000 1.151 137 P CA 0.886 63.972 63.100 -0.023 0.000 0.787 137 P CB 0.044 31.756 31.700 0.021 0.000 0.788 138 T N 1.174 115.717 114.554 -0.019 0.000 2.901 138 T HA 0.182 4.532 4.350 -0.000 0.000 0.301 138 T C -1.525 173.131 174.700 -0.073 0.000 1.012 138 T CA -1.409 60.673 62.100 -0.031 0.000 1.135 138 T CB 0.758 69.687 68.868 0.101 0.000 0.936 138 T HN -0.118 nan 8.240 nan 0.000 0.539 139 P HA 0.151 nan 4.420 nan 0.000 0.216 139 P C 0.135 177.363 177.300 -0.120 0.000 1.150 139 P CA 0.845 63.861 63.100 -0.139 0.000 0.837 139 P CB 0.190 31.787 31.700 -0.171 0.000 0.786 140 I N -2.429 118.103 120.570 -0.064 0.000 2.775 140 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 140 I C -0.204 175.982 176.117 0.114 0.000 1.287 140 I CA -1.101 60.199 61.300 0.000 0.000 1.029 140 I CB 2.038 40.010 38.000 -0.047 0.000 1.282 140 I HN -0.128 nan 8.210 nan 0.000 0.426 141 G N 4.062 112.939 108.800 0.128 0.000 2.557 141 G HA2 0.311 4.270 3.960 -0.000 0.000 0.302 141 G HA3 0.311 4.270 3.960 -0.000 0.000 0.302 141 G C 0.471 175.397 174.900 0.043 0.000 1.311 141 G CA -0.474 44.681 45.100 0.092 0.000 1.030 141 G HN 0.747 nan 8.290 nan 0.000 0.509 142 M N -0.753 118.706 119.600 -0.235 0.000 2.146 142 M HA -0.133 4.347 4.480 -0.000 0.000 0.256 142 M C 0.596 176.580 176.300 -0.526 0.000 1.075 142 M CA 1.599 56.562 55.300 -0.562 0.000 1.082 142 M CB -0.568 31.383 32.600 -1.082 0.000 1.355 142 M HN 0.442 nan 8.290 nan 0.000 0.402 143 Y N -0.632 119.711 120.300 0.073 0.000 2.827 143 Y HA 0.566 5.116 4.550 -0.000 0.000 0.373 143 Y C 1.344 177.321 175.900 0.128 0.000 1.198 143 Y CA -0.415 57.726 58.100 0.068 0.000 1.589 143 Y CB -0.817 37.666 38.460 0.038 0.000 1.682 143 Y HN 0.235 nan 8.280 nan 0.000 0.506 144 A N 0.610 123.562 122.820 0.221 0.000 1.872 144 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 144 A C 2.038 179.763 177.584 0.236 0.000 1.187 144 A CA 1.189 53.392 52.037 0.276 0.000 0.614 144 A CB -0.465 18.723 19.000 0.314 0.000 0.826 144 A HN 0.722 nan 8.150 nan 0.000 0.442 145 L N -0.983 120.348 121.223 0.180 0.000 2.012 145 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 145 L C 2.794 179.746 176.870 0.137 0.000 1.073 145 L CA 1.994 56.925 54.840 0.152 0.000 0.748 145 L CB -0.400 41.732 42.059 0.122 0.000 0.891 145 L HN 0.428 nan 8.230 nan 0.000 0.431 146 R N 0.340 120.921 120.500 0.135 0.000 2.083 146 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 146 R C 2.126 178.474 176.300 0.080 0.000 1.137 146 R CA 1.623 57.778 56.100 0.091 0.000 0.951 146 R CB -0.232 30.125 30.300 0.094 0.000 0.851 146 R HN 0.366 nan 8.270 nan 0.000 0.434 147 E N -1.059 119.235 120.200 0.156 0.000 2.058 147 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 147 E C 1.775 178.378 176.600 0.004 0.000 0.997 147 E CA 1.632 58.154 56.400 0.202 0.000 0.801 147 E CB -0.357 29.599 29.700 0.427 0.000 0.746 147 E HN 0.411 nan 8.360 nan 0.000 0.450 148 Y N 1.488 121.528 120.300 -0.433 0.000 2.163 148 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 148 Y C 2.009 177.625 175.900 -0.474 0.000 1.136 148 Y CA 1.336 58.804 58.100 -1.053 0.000 1.147 148 Y CB -0.389 37.541 38.460 -0.884 0.000 0.987 148 Y HN -0.072 nan 8.280 nan 0.000 0.509 149 L N -0.861 120.155 121.223 -0.345 0.000 2.046 149 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 149 L C 2.830 179.550 176.870 -0.250 0.000 1.077 149 L CA 1.642 56.282 54.840 -0.333 0.000 0.747 149 L CB -0.906 41.083 42.059 -0.116 0.000 0.896 149 L HN 0.240 nan 8.230 nan 0.000 0.432 150 S N -0.396 115.215 115.700 -0.150 0.000 2.356 150 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 150 S C 2.123 176.666 174.600 -0.095 0.000 1.032 150 S CA 1.396 59.545 58.200 -0.086 0.000 1.005 150 S CB -0.110 63.078 63.200 -0.020 0.000 0.867 150 S HN 0.453 nan 8.310 nan 0.000 0.449 151 A N 1.354 124.109 122.820 -0.107 0.000 1.873 151 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 151 A C 2.231 179.738 177.584 -0.127 0.000 1.186 151 A CA 1.503 53.507 52.037 -0.055 0.000 0.616 151 A CB -0.689 18.356 19.000 0.075 0.000 0.823 151 A HN 0.572 nan 8.150 nan 0.000 0.442 152 R N -0.556 119.764 120.500 -0.300 0.000 2.081 152 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 152 R C 2.585 178.776 176.300 -0.182 0.000 1.131 152 R CA 1.531 57.453 56.100 -0.296 0.000 0.960 152 R CB -0.300 29.656 30.300 -0.573 0.000 0.856 152 R HN 0.547 nan 8.270 nan 0.000 0.436 153 S N -0.579 115.013 115.700 -0.179 0.000 2.370 153 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 153 S C 1.721 176.279 174.600 -0.070 0.000 1.033 153 S CA 2.047 60.181 58.200 -0.111 0.000 1.011 153 S CB -0.289 62.851 63.200 -0.099 0.000 0.852 153 S HN 0.437 nan 8.310 nan 0.000 0.457 154 T N 1.487 116.005 114.554 -0.060 0.000 2.684 154 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 154 T C 1.816 176.501 174.700 -0.025 0.000 1.036 154 T CA 1.626 63.706 62.100 -0.034 0.000 1.148 154 T CB -0.485 68.370 68.868 -0.022 0.000 0.863 154 T HN 0.290 nan 8.240 nan 0.000 0.436 155 V N 1.238 121.136 119.914 -0.027 0.000 2.379 155 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 155 V C 2.434 178.521 176.094 -0.012 0.000 1.044 155 V CA 1.548 63.840 62.300 -0.012 0.000 1.036 155 V CB -0.586 31.236 31.823 -0.002 0.000 0.664 155 V HN 0.527 nan 8.190 nan 0.000 0.453 156 E N -0.035 120.149 120.200 -0.027 0.000 2.070 156 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 156 E C 2.038 178.626 176.600 -0.020 0.000 1.004 156 E CA 1.647 58.032 56.400 -0.025 0.000 0.805 156 E CB -0.231 29.444 29.700 -0.043 0.000 0.744 156 E HN 0.540 nan 8.360 nan 0.000 0.451 157 D N 0.485 120.871 120.400 -0.023 0.000 2.123 157 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 157 D C 1.796 178.089 176.300 -0.011 0.000 0.992 157 D CA 1.156 55.145 54.000 -0.018 0.000 0.833 157 D CB -0.023 40.766 40.800 -0.019 0.000 0.954 157 D HN 0.114 nan 8.370 nan 0.000 0.455 158 K N 0.046 120.441 120.400 -0.009 0.000 2.057 158 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 158 K C 2.353 178.952 176.600 -0.001 0.000 1.050 158 K CA 0.531 56.816 56.287 -0.004 0.000 0.935 158 K CB -0.079 32.420 32.500 -0.001 0.000 0.715 158 K HN 0.156 nan 8.250 nan 0.000 0.439 159 L N 0.701 121.925 121.223 0.001 0.000 2.156 159 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 159 L C 2.181 179.052 176.870 0.001 0.000 1.095 159 L CA 0.856 55.700 54.840 0.006 0.000 0.770 159 L CB -0.178 41.889 42.059 0.013 0.000 0.914 159 L HN 0.161 nan 8.230 nan 0.000 0.439 160 L N -1.064 120.157 121.223 -0.004 0.000 2.209 160 L HA 0.183 4.523 4.340 -0.000 0.000 0.207 160 L C 1.179 178.046 176.870 -0.006 0.000 1.094 160 L CA 0.488 55.324 54.840 -0.007 0.000 0.790 160 L CB -0.513 41.539 42.059 -0.011 0.000 0.932 160 L HN 0.409 nan 8.230 nan 0.000 0.447 173 G N 0.159 108.958 108.800 -0.001 0.000 2.569 173 G HA2 0.493 4.452 3.960 -0.000 0.000 0.249 173 G HA3 0.493 4.452 3.960 -0.000 0.000 0.249 173 G C 0.658 175.560 174.900 0.002 0.000 1.216 173 G CA 0.610 45.710 45.100 0.000 0.000 0.845 173 G HN 1.245 nan 8.290 nan 0.000 0.568 174 S N -0.339 115.363 115.700 0.003 0.000 2.560 174 S HA 0.083 4.552 4.470 -0.000 0.000 0.284 174 S C 0.956 175.559 174.600 0.006 0.000 1.327 174 S CA -0.232 57.971 58.200 0.004 0.000 1.055 174 S CB 0.758 63.961 63.200 0.005 0.000 0.868 174 S HN 0.524 nan 8.310 nan 0.000 0.506 175 Q N 2.109 121.912 119.800 0.006 0.000 2.247 175 Q HA 0.153 4.493 4.340 -0.000 0.000 0.204 175 Q C 0.419 176.423 176.000 0.008 0.000 0.872 175 Q CA 0.025 55.832 55.803 0.007 0.000 0.951 175 Q CB 0.224 28.965 28.738 0.005 0.000 1.099 175 Q HN 0.641 nan 8.270 nan 0.000 0.501 176 S N 3.236 118.940 115.700 0.008 0.000 2.515 176 S HA 0.076 4.546 4.470 -0.000 0.000 0.285 176 S C -1.200 173.406 174.600 0.010 0.000 1.265 176 S CA -1.047 57.158 58.200 0.007 0.000 1.079 176 S CB 0.791 63.995 63.200 0.007 0.000 0.877 176 S HN 0.052 nan 8.310 nan 0.000 0.493 177 P HA -0.036 nan 4.420 nan 0.000 0.217 177 P C 1.334 178.638 177.300 0.007 0.000 1.151 177 P CA 0.929 64.035 63.100 0.010 0.000 0.828 177 P CB -0.091 31.614 31.700 0.007 0.000 0.788 178 S N 0.026 115.728 115.700 0.004 0.000 2.402 178 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 178 S C 1.889 176.490 174.600 0.002 0.000 1.021 178 S CA 0.696 58.896 58.200 0.000 0.000 0.974 178 S CB -1.041 62.158 63.200 -0.000 0.000 0.800 178 S HN 0.064 nan 8.310 nan 0.000 0.484 179 L N 1.315 122.543 121.223 0.008 0.000 2.083 179 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 179 L C 1.989 178.871 176.870 0.020 0.000 1.083 179 L CA 1.272 56.119 54.840 0.012 0.000 0.752 179 L CB -0.472 41.594 42.059 0.012 0.000 0.899 179 L HN 0.252 nan 8.230 nan 0.000 0.433 180 L N -0.980 120.259 121.223 0.026 0.000 2.056 180 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 180 L C 2.211 179.097 176.870 0.026 0.000 1.078 180 L CA 1.729 56.599 54.840 0.049 0.000 0.749 180 L CB -0.524 41.570 42.059 0.058 0.000 0.901 180 L HN 0.259 nan 8.230 nan 0.000 0.433 181 L N -0.720 120.497 121.223 -0.009 0.000 2.141 181 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 181 L C 2.531 179.356 176.870 -0.076 0.000 1.094 181 L CA 1.324 56.127 54.840 -0.061 0.000 0.763 181 L CB -0.553 41.480 42.059 -0.043 0.000 0.908 181 L HN 0.420 nan 8.230 nan 0.000 0.437 182 E N 0.469 120.651 120.200 -0.030 0.000 2.110 182 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 182 E C 2.219 178.814 176.600 -0.008 0.000 0.988 182 E CA 0.975 57.366 56.400 -0.014 0.000 0.804 182 E CB 0.041 29.744 29.700 0.006 0.000 0.745 182 E HN 0.297 nan 8.360 nan 0.000 0.458 183 L N 1.494 122.721 121.223 0.006 0.000 2.012 183 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 183 L C 2.530 179.389 176.870 -0.019 0.000 1.073 183 L CA 1.932 56.804 54.840 0.054 0.000 0.748 183 L CB -0.438 41.712 42.059 0.153 0.000 0.891 183 L HN 0.005 nan 8.230 nan 0.000 0.431 184 R N -1.278 119.027 120.500 -0.324 0.000 2.096 184 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 184 R C 2.348 178.464 176.300 -0.305 0.000 1.127 184 R CA 1.513 57.132 56.100 -0.802 0.000 0.968 184 R CB -0.196 29.428 30.300 -1.127 0.000 0.861 184 R HN 0.411 nan 8.270 nan 0.000 0.440 185 Q N 0.656 120.362 119.800 -0.158 0.000 2.167 185 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 185 Q C 1.837 177.872 176.000 0.059 0.000 0.970 185 Q CA 1.467 57.239 55.803 -0.051 0.000 0.855 185 Q CB -0.073 28.646 28.738 -0.031 0.000 0.911 185 Q HN 0.447 nan 8.270 nan 0.000 0.438 186 I N 0.332 120.971 120.570 0.115 0.000 2.179 186 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 186 I C 1.512 177.883 176.117 0.423 0.000 1.088 186 I CA 1.333 62.809 61.300 0.294 0.000 1.357 186 I CB -0.287 37.844 38.000 0.219 0.000 1.051 186 I HN 0.183 nan 8.210 nan 0.000 0.409 187 D N 1.036 121.615 120.400 0.298 0.000 2.097 187 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 187 D C 2.247 178.661 176.300 0.191 0.000 0.989 187 D CA 1.683 55.870 54.000 0.311 0.000 0.827 187 D CB -0.244 40.719 40.800 0.271 0.000 0.966 187 D HN 0.350 nan 8.370 nan 0.000 0.456 188 A N 0.948 123.817 122.820 0.081 0.000 1.877 188 A HA -0.184 4.135 4.320 -0.000 0.000 0.216 188 A C 1.871 179.574 177.584 0.197 0.000 1.186 188 A CA 1.800 53.853 52.037 0.026 0.000 0.620 188 A CB -0.471 18.456 19.000 -0.121 0.000 0.822 188 A HN 0.029 nan 8.150 nan 0.000 0.443 189 D N -1.126 119.363 120.400 0.150 0.000 2.144 189 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 189 D C 1.524 177.804 176.300 -0.032 0.000 0.978 189 D CA 0.879 54.911 54.000 0.054 0.000 0.833 189 D CB -0.367 40.427 40.800 -0.010 0.000 0.961 189 D HN 0.456 nan 8.370 nan 0.000 0.470 190 F N 0.288 120.269 119.950 0.052 0.000 2.171 190 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 190 F C 2.364 178.120 175.800 -0.073 0.000 1.090 190 F CA 0.753 58.747 58.000 -0.010 0.000 1.293 190 F CB -0.148 38.845 39.000 -0.011 0.000 1.013 190 F HN -0.069 nan 8.300 nan 0.000 0.486 191 M N -0.918 118.752 119.600 0.117 0.000 2.132 191 M HA -0.128 4.351 4.480 -0.000 0.000 0.263 191 M C 2.335 178.623 176.300 -0.020 0.000 1.065 191 M CA 1.171 56.505 55.300 0.056 0.000 1.122 191 M CB -1.359 31.320 32.600 0.132 0.000 1.365 191 M HN 0.232 nan 8.290 nan 0.000 0.411 192 L N 1.019 122.235 121.223 -0.011 0.000 2.012 192 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 192 L C 2.239 178.998 176.870 -0.186 0.000 1.073 192 L CA 2.006 56.735 54.840 -0.187 0.000 0.748 192 L CB -0.686 41.272 42.059 -0.168 0.000 0.891 192 L HN 0.203 nan 8.230 nan 0.000 0.431 193 K N -1.131 119.154 120.400 -0.192 0.000 2.057 193 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 193 K C 1.945 178.387 176.600 -0.265 0.000 1.049 193 K CA 1.578 57.722 56.287 -0.239 0.000 0.931 193 K CB -0.374 31.930 32.500 -0.326 0.000 0.714 193 K HN 0.281 nan 8.250 nan 0.000 0.440 194 V N 1.979 121.731 119.914 -0.271 0.000 2.332 194 V HA -0.261 3.858 4.120 -0.000 0.000 0.248 194 V C 2.002 177.907 176.094 -0.315 0.000 1.055 194 V CA 1.814 63.868 62.300 -0.409 0.000 1.038 194 V CB -0.473 31.162 31.823 -0.312 0.000 0.651 194 V HN 0.350 nan 8.190 nan 0.000 0.450 195 E N 0.121 120.197 120.200 -0.207 0.000 2.058 195 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 195 E C 2.227 178.740 176.600 -0.144 0.000 0.997 195 E CA 1.495 57.800 56.400 -0.159 0.000 0.801 195 E CB -0.249 29.353 29.700 -0.162 0.000 0.746 195 E HN 0.516 nan 8.360 nan 0.000 0.450 196 L N 0.465 121.593 121.223 -0.159 0.000 2.056 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 196 L C 2.644 179.459 176.870 -0.093 0.000 1.078 196 L CA 0.895 55.661 54.840 -0.124 0.000 0.749 196 L CB -0.520 41.453 42.059 -0.144 0.000 0.901 196 L HN 0.128 nan 8.230 nan 0.000 0.433 197 A N 0.530 123.263 122.820 -0.146 0.000 1.933 197 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 197 A C 2.452 180.041 177.584 0.008 0.000 1.175 197 A CA 2.253 54.243 52.037 -0.077 0.000 0.628 197 A CB -0.987 17.890 19.000 -0.204 0.000 0.814 197 A HN 0.535 nan 8.150 nan 0.000 0.444 198 T N -3.473 111.035 114.554 -0.076 0.000 2.821 198 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 198 T C 1.893 176.607 174.700 0.024 0.000 1.046 198 T CA 2.091 64.210 62.100 0.032 0.000 1.139 198 T CB -0.943 67.925 68.868 -0.001 0.000 0.871 198 T HN 0.390 nan 8.240 nan 0.000 0.454 199 T N 0.423 114.981 114.554 0.006 0.000 2.812 199 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 199 T C 1.913 176.645 174.700 0.053 0.000 1.042 199 T CA 1.594 63.703 62.100 0.015 0.000 1.140 199 T CB -0.633 68.235 68.868 -0.000 0.000 0.870 199 T HN 0.637 nan 8.240 nan 0.000 0.445 200 H N 0.335 119.384 119.070 -0.034 0.000 2.352 200 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 200 H C 1.981 177.296 175.328 -0.021 0.000 1.097 200 H CA 1.797 57.830 56.048 -0.025 0.000 1.311 200 H CB -0.549 29.199 29.762 -0.024 0.000 1.377 200 H HN 0.337 nan 8.280 nan 0.000 0.504 201 L N -0.313 120.913 121.223 0.005 0.000 2.056 201 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 201 L C 2.252 179.046 176.870 -0.126 0.000 1.078 201 L CA 1.831 56.625 54.840 -0.077 0.000 0.749 201 L CB -0.893 41.173 42.059 0.012 0.000 0.901 201 L HN 0.170 nan 8.230 nan 0.000 0.433 202 S N -0.892 114.762 115.700 -0.077 0.000 2.383 202 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 202 S C 1.786 176.335 174.600 -0.086 0.000 1.030 202 S CA 1.683 59.833 58.200 -0.083 0.000 1.002 202 S CB -0.601 62.573 63.200 -0.044 0.000 0.829 202 S HN 0.616 nan 8.310 nan 0.000 0.467 203 T N 1.982 116.484 114.554 -0.087 0.000 2.708 203 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 203 T C 1.853 176.490 174.700 -0.106 0.000 1.037 203 T CA 1.595 63.645 62.100 -0.084 0.000 1.146 203 T CB -0.322 68.496 68.868 -0.085 0.000 0.865 203 T HN 0.274 nan 8.240 nan 0.000 0.435 204 M N 1.191 120.688 119.600 -0.172 0.000 2.117 204 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 204 M C 2.119 178.350 176.300 -0.115 0.000 1.065 204 M CA 1.337 56.547 55.300 -0.151 0.000 1.114 204 M CB -0.669 31.811 32.600 -0.200 0.000 1.361 204 M HN 0.054 nan 8.290 nan 0.000 0.408 205 V N 0.493 120.297 119.914 -0.184 0.000 2.295 205 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 205 V C 2.415 178.493 176.094 -0.025 0.000 1.049 205 V CA 2.154 64.321 62.300 -0.222 0.000 1.024 205 V CB -0.816 30.765 31.823 -0.404 0.000 0.648 205 V HN 0.481 nan 8.190 nan 0.000 0.447 206 R N 0.138 120.624 120.500 -0.024 0.000 2.081 206 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 206 R C 2.444 178.779 176.300 0.057 0.000 1.131 206 R CA 1.447 57.564 56.100 0.030 0.000 0.960 206 R CB -0.626 29.680 30.300 0.011 0.000 0.856 206 R HN 0.539 nan 8.270 nan 0.000 0.436 207 A N 0.813 123.653 122.820 0.033 0.000 1.902 207 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 207 A C 2.370 180.012 177.584 0.098 0.000 1.181 207 A CA 1.390 53.458 52.037 0.051 0.000 0.623 207 A CB -0.463 18.549 19.000 0.021 0.000 0.818 207 A HN 0.114 nan 8.150 nan 0.000 0.443 208 V N 0.127 120.117 119.914 0.127 0.000 2.358 208 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 208 V C 2.398 178.651 176.094 0.265 0.000 1.047 208 V CA 1.890 64.320 62.300 0.217 0.000 1.035 208 V CB -0.734 31.279 31.823 0.317 0.000 0.658 208 V HN 0.567 nan 8.190 nan 0.000 0.452 209 I N 0.835 121.560 120.570 0.258 0.000 2.151 209 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 209 I C 2.466 178.719 176.117 0.228 0.000 1.080 209 I CA 2.278 63.722 61.300 0.240 0.000 1.339 209 I CB -0.537 37.580 38.000 0.195 0.000 1.039 209 I HN 0.422 nan 8.210 nan 0.000 0.409 210 N N 1.034 119.837 118.700 0.171 0.000 2.058 210 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 210 N C 1.822 177.425 175.510 0.156 0.000 1.037 210 N CA 1.896 55.033 53.050 0.144 0.000 0.848 210 N CB -0.187 38.361 38.487 0.100 0.000 1.021 210 N HN 0.323 nan 8.380 nan 0.000 0.422 211 A N -0.764 122.149 122.820 0.155 0.000 1.902 211 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 211 A C 2.240 179.923 177.584 0.165 0.000 1.181 211 A CA 1.470 53.589 52.037 0.136 0.000 0.623 211 A CB -1.290 17.786 19.000 0.126 0.000 0.818 211 A HN 0.609 nan 8.150 nan 0.000 0.443 212 Y N 0.384 120.759 120.300 0.125 0.000 2.114 212 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 212 Y C 1.973 178.002 175.900 0.214 0.000 1.143 212 Y CA 1.990 60.179 58.100 0.148 0.000 1.135 212 Y CB -0.243 38.289 38.460 0.121 0.000 0.980 212 Y HN 0.201 nan 8.280 nan 0.000 0.499 213 L N -0.389 121.046 121.223 0.353 0.000 2.141 213 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 213 L C 2.238 179.266 176.870 0.262 0.000 1.094 213 L CA 0.839 55.877 54.840 0.331 0.000 0.763 213 L CB -0.440 41.802 42.059 0.306 0.000 0.908 213 L HN 0.314 nan 8.230 nan 0.000 0.437 214 L N -0.510 120.802 121.223 0.148 0.000 2.240 214 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 214 L C 1.548 178.406 176.870 -0.020 0.000 1.106 214 L CA 0.759 55.642 54.840 0.072 0.000 0.793 214 L CB -0.226 41.864 42.059 0.050 0.000 0.927 214 L HN 0.370 nan 8.230 nan 0.000 0.446 215 N N -0.937 117.734 118.700 -0.049 0.000 2.184 215 N HA -0.034 4.706 4.740 -0.000 0.000 0.206 215 N C 1.509 176.865 175.510 -0.255 0.000 1.151 215 N CA 0.044 53.007 53.050 -0.145 0.000 0.878 215 N CB 0.327 38.763 38.487 -0.085 0.000 1.014 215 N HN 0.505 nan 8.380 nan 0.000 0.512 216 W N 2.122 123.198 121.300 -0.373 0.000 2.374 216 W HA -0.001 4.659 4.660 -0.000 0.000 0.288 216 W C 1.029 177.387 176.519 -0.269 0.000 1.218 216 W CA 0.382 57.421 57.345 -0.510 0.000 1.245 216 W CB -0.591 28.448 29.460 -0.703 0.000 1.126 216 W HN -0.078 nan 8.180 nan 0.000 0.545 217 K N 0.817 120.480 120.400 -1.228 0.000 2.032 217 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 217 K C 2.187 178.513 176.600 -0.456 0.000 1.048 217 K CA 1.712 57.359 56.287 -1.066 0.000 0.927 217 K CB -0.182 31.684 32.500 -1.057 0.000 0.712 217 K HN -0.069 nan 8.250 nan 0.000 0.441 218 K N 0.888 121.079 120.400 -0.349 0.000 2.228 218 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 218 K C 2.110 178.623 176.600 -0.146 0.000 1.051 218 K CA 0.673 56.836 56.287 -0.206 0.000 0.960 218 K CB -0.095 32.303 32.500 -0.171 0.000 0.743 218 K HN 0.180 nan 8.250 nan 0.000 0.458 219 L N 0.683 121.821 121.223 -0.141 0.000 2.083 219 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 219 L C 2.125 178.979 176.870 -0.027 0.000 1.083 219 L CA 0.884 55.680 54.840 -0.074 0.000 0.752 219 L CB -0.369 41.653 42.059 -0.062 0.000 0.899 219 L HN 0.073 nan 8.230 nan 0.000 0.433 220 I N -1.348 119.217 120.570 -0.009 0.000 2.585 220 I HA -0.043 4.127 4.170 -0.000 0.000 0.254 220 I C 0.812 176.923 176.117 -0.010 0.000 1.129 220 I CA 0.968 62.290 61.300 0.036 0.000 1.455 220 I CB -0.410 37.667 38.000 0.129 0.000 1.111 220 I HN 0.287 nan 8.210 nan 0.000 0.433 221 Q N 1.592 121.356 119.800 -0.061 0.000 3.064 221 Q HA 0.263 4.603 4.340 -0.000 0.000 0.258 221 Q C -1.837 174.112 176.000 -0.085 0.000 0.972 221 Q CA -1.460 54.304 55.803 -0.065 0.000 0.761 221 Q CB 1.610 30.305 28.738 -0.071 0.000 1.281 221 Q HN 0.221 nan 8.270 nan 0.000 0.455 222 P HA -0.082 nan 4.420 nan 0.000 0.226 222 P C -0.107 177.153 177.300 -0.066 0.000 1.153 222 P CA 0.682 63.735 63.100 -0.078 0.000 0.777 222 P CB 0.720 32.375 31.700 -0.075 0.000 0.794 223 R N -0.141 120.327 120.500 -0.055 0.000 2.621 223 R HA 0.461 4.801 4.340 -0.000 0.000 0.292 223 R C -0.303 175.973 176.300 -0.040 0.000 0.969 223 R CA -0.417 55.657 56.100 -0.044 0.000 0.887 223 R CB 1.844 32.124 30.300 -0.033 0.000 1.180 223 R HN -0.060 nan 8.270 nan 0.000 0.450 224 T N -0.954 113.578 114.554 -0.037 0.000 2.786 224 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 224 T C 0.451 175.144 174.700 -0.012 0.000 0.992 224 T CA -0.894 61.188 62.100 -0.030 0.000 0.954 224 T CB 1.824 70.669 68.868 -0.039 0.000 0.934 224 T HN 0.628 nan 8.240 nan 0.000 0.440 225 G N 1.203 109.999 108.800 -0.006 0.000 2.432 225 G HA2 0.477 4.437 3.960 -0.000 0.000 0.257 225 G HA3 0.477 4.437 3.960 -0.000 0.000 0.257 225 G C 0.131 175.048 174.900 0.028 0.000 1.238 225 G CA -0.451 44.649 45.100 0.001 0.000 0.838 225 G HN 1.621 nan 8.290 nan 0.000 0.547 226 S N 0.413 116.138 115.700 0.042 0.000 2.754 226 S HA -0.004 4.466 4.470 -0.000 0.000 0.145 226 S C -0.693 173.983 174.600 0.126 0.000 0.915 226 S CA -0.649 57.630 58.200 0.131 0.000 0.981 226 S CB 0.274 63.652 63.200 0.297 0.000 1.697 226 S HN 0.538 nan 8.310 nan 0.000 0.543 227 D N 1.780 122.150 120.400 -0.051 0.000 2.848 227 D HA 0.110 4.749 4.640 -0.000 0.000 0.232 227 D C 1.189 177.441 176.300 -0.079 0.000 1.107 227 D CA 0.019 53.994 54.000 -0.041 0.000 1.020 227 D CB -0.229 40.540 40.800 -0.052 0.000 1.148 227 D HN 0.649 nan 8.370 nan 0.000 0.453 228 H N 0.607 119.671 119.070 -0.011 0.000 2.555 228 H HA 0.012 4.568 4.556 -0.000 0.000 0.269 228 H C 1.465 176.787 175.328 -0.009 0.000 0.988 228 H CA 0.549 56.591 56.048 -0.010 0.000 1.178 228 H CB 0.397 30.152 29.762 -0.011 0.000 1.373 228 H HN 0.479 nan 8.280 nan 0.000 0.588 229 M N 0.507 120.158 119.600 0.086 0.000 2.506 229 M HA 0.027 4.507 4.480 -0.000 0.000 0.260 229 M C 0.206 176.520 176.300 0.023 0.000 1.104 229 M CA 0.464 55.793 55.300 0.048 0.000 1.112 229 M CB 0.724 33.344 32.600 0.035 0.000 1.401 229 M HN -0.132 nan 8.290 nan 0.000 0.473 230 V N -0.003 119.916 119.914 0.009 0.000 2.628 230 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 230 V C -0.105 175.982 176.094 -0.011 0.000 1.045 230 V CA -0.591 61.707 62.300 -0.003 0.000 0.905 230 V CB 1.776 33.594 31.823 -0.008 0.000 0.997 230 V HN 0.343 nan 8.190 nan 0.000 0.436 231 S N 0.000 115.695 115.700 -0.008 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 231 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517