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 3jse_1_T 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 TGTDHMFS 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 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.484 121.987 120.500 0.004 0.000 2.092 5 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 5 R C 1.733 178.037 176.300 0.006 0.000 1.119 5 R CA 1.767 57.870 56.100 0.005 0.000 0.970 5 R CB -0.140 30.162 30.300 0.004 0.000 0.864 5 R HN 0.642 nan 8.270 nan 0.000 0.440 6 A N 1.241 124.063 122.820 0.005 0.000 1.898 6 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 6 A C 2.378 179.967 177.584 0.008 0.000 1.181 6 A CA 1.522 53.562 52.037 0.005 0.000 0.620 6 A CB -0.737 18.264 19.000 0.003 0.000 0.819 6 A HN 0.374 nan 8.150 nan 0.000 0.442 7 A N -0.074 122.751 122.820 0.008 0.000 1.917 7 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 7 A C 2.185 179.777 177.584 0.014 0.000 1.182 7 A CA 1.671 53.714 52.037 0.010 0.000 0.633 7 A CB -0.682 18.324 19.000 0.009 0.000 0.819 7 A HN 0.488 nan 8.150 nan 0.000 0.448 8 L N -0.640 120.591 121.223 0.014 0.000 2.017 8 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 8 L C 2.550 179.432 176.870 0.020 0.000 1.073 8 L CA 1.460 56.310 54.840 0.017 0.000 0.745 8 L CB -0.483 41.584 42.059 0.014 0.000 0.894 8 L HN 0.406 nan 8.230 nan 0.000 0.432 9 I N -0.862 119.718 120.570 0.017 0.000 2.179 9 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 9 I C 2.648 178.780 176.117 0.025 0.000 1.088 9 I CA 1.011 62.322 61.300 0.019 0.000 1.357 9 I CB -0.253 37.756 38.000 0.014 0.000 1.051 9 I HN 0.311 nan 8.210 nan 0.000 0.409 10 Q N 1.375 121.188 119.800 0.021 0.000 2.096 10 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 10 Q C 1.900 177.919 176.000 0.031 0.000 0.982 10 Q CA 1.817 57.634 55.803 0.023 0.000 0.850 10 Q CB -0.237 28.511 28.738 0.017 0.000 0.901 10 Q HN 0.415 nan 8.270 nan 0.000 0.422 11 N N -0.299 118.420 118.700 0.032 0.000 2.069 11 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 11 N C 1.716 177.263 175.510 0.063 0.000 1.031 11 N CA 1.165 54.239 53.050 0.039 0.000 0.852 11 N CB -0.419 38.089 38.487 0.035 0.000 1.018 11 N HN 0.276 nan 8.380 nan 0.000 0.423 12 L N 0.795 122.057 121.223 0.065 0.000 2.042 12 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 12 L C 2.434 179.379 176.870 0.125 0.000 1.076 12 L CA 1.357 56.253 54.840 0.093 0.000 0.749 12 L CB -0.205 41.885 42.059 0.052 0.000 0.893 12 L HN 0.192 nan 8.230 nan 0.000 0.432 13 R N -0.600 119.951 120.500 0.085 0.000 2.093 13 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 13 R C 1.867 178.216 176.300 0.081 0.000 1.101 13 R CA 1.035 57.188 56.100 0.087 0.000 0.979 13 R CB -0.290 30.044 30.300 0.056 0.000 0.877 13 R HN 0.331 nan 8.270 nan 0.000 0.441 14 D N 0.545 120.979 120.400 0.056 0.000 2.133 14 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 14 D C 1.827 178.138 176.300 0.018 0.000 0.997 14 D CA 1.473 55.492 54.000 0.032 0.000 0.840 14 D CB -0.140 40.672 40.800 0.020 0.000 0.947 14 D HN 0.056 nan 8.370 nan 0.000 0.452 15 S N -0.719 115.008 115.700 0.046 0.000 2.371 15 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 15 S C 0.404 174.890 174.600 -0.191 0.000 1.029 15 S CA 0.592 58.769 58.200 -0.038 0.000 0.978 15 S CB -0.090 63.146 63.200 0.060 0.000 0.833 15 S HN 0.254 nan 8.310 nan 0.000 0.466 16 Y N 2.494 122.796 120.300 0.003 0.000 2.721 16 Y HA 0.370 4.919 4.550 -0.000 0.000 0.328 16 Y C 0.839 176.746 175.900 0.012 0.000 1.003 16 Y CA -1.069 57.032 58.100 0.001 0.000 1.275 16 Y CB 0.237 38.698 38.460 0.000 0.000 1.097 16 Y HN 0.096 nan 8.280 nan 0.000 0.514 17 T N -2.679 111.922 114.554 0.078 0.000 2.880 17 T HA 0.160 4.510 4.350 -0.000 0.000 0.279 17 T C 1.169 175.921 174.700 0.087 0.000 0.990 17 T CA -0.609 61.533 62.100 0.071 0.000 0.938 17 T CB 1.329 70.215 68.868 0.029 0.000 1.206 17 T HN 0.490 nan 8.240 nan 0.000 0.573 18 E N 0.189 120.442 120.200 0.088 0.000 2.204 18 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 18 E C 2.028 178.672 176.600 0.073 0.000 0.989 18 E CA 1.756 58.223 56.400 0.112 0.000 0.824 18 E CB -0.671 29.090 29.700 0.102 0.000 0.756 18 E HN 0.889 nan 8.360 nan 0.000 0.477 19 T N -1.732 112.842 114.554 0.033 0.000 3.035 19 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 19 T C 2.090 176.804 174.700 0.024 0.000 1.109 19 T CA 0.952 63.082 62.100 0.051 0.000 1.119 19 T CB -0.038 68.843 68.868 0.021 0.000 0.900 19 T HN -0.067 nan 8.240 nan 0.000 0.503 20 S N 2.467 118.163 115.700 -0.005 0.000 2.355 20 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 20 S C 2.539 177.089 174.600 -0.084 0.000 1.031 20 S CA 1.452 59.620 58.200 -0.053 0.000 0.993 20 S CB -0.480 62.696 63.200 -0.040 0.000 0.859 20 S HN 0.834 nan 8.310 nan 0.000 0.453 21 S N 1.118 116.792 115.700 -0.043 0.000 2.436 21 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 21 S C 1.605 176.002 174.600 -0.337 0.000 1.014 21 S CA 0.422 58.517 58.200 -0.174 0.000 0.950 21 S CB -0.586 62.598 63.200 -0.028 0.000 0.784 21 S HN 0.417 nan 8.310 nan 0.000 0.504 22 F N 3.333 123.092 119.950 -0.319 0.000 2.113 22 F HA 0.194 4.720 4.527 -0.000 0.000 0.297 22 F C 2.546 178.154 175.800 -0.319 0.000 1.103 22 F CA 0.299 58.096 58.000 -0.338 0.000 1.248 22 F CB -1.166 37.701 39.000 -0.222 0.000 0.999 22 F HN 0.249 nan 8.300 nan 0.000 0.475 23 A N 0.319 122.945 122.820 -0.323 0.000 1.896 23 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 23 A C 2.378 179.685 177.584 -0.461 0.000 1.206 23 A CA 2.888 54.698 52.037 -0.378 0.000 0.647 23 A CB -1.564 17.304 19.000 -0.219 0.000 0.828 23 A HN 0.281 nan 8.150 nan 0.000 0.455 24 V N 0.402 120.021 119.914 -0.491 0.000 2.324 24 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 24 V C 2.420 177.978 176.094 -0.895 0.000 1.060 24 V CA 1.980 63.857 62.300 -0.704 0.000 1.042 24 V CB -0.691 30.632 31.823 -0.832 0.000 0.650 24 V HN 0.559 nan 8.190 nan 0.000 0.450 25 I N -0.264 119.836 120.570 -0.784 0.000 2.439 25 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 25 I C 2.489 178.376 176.117 -0.383 0.000 1.139 25 I CA 1.361 62.312 61.300 -0.581 0.000 1.438 25 I CB -1.029 36.685 38.000 -0.478 0.000 1.085 25 I HN 0.481 nan 8.210 nan 0.000 0.427 26 E N 0.563 120.432 120.200 -0.551 0.000 2.072 26 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 26 E C 2.007 178.471 176.600 -0.226 0.000 0.985 26 E CA 1.193 57.333 56.400 -0.434 0.000 0.801 26 E CB 0.004 29.354 29.700 -0.583 0.000 0.750 26 E HN 0.326 nan 8.360 nan 0.000 0.452 27 E N 0.530 120.592 120.200 -0.230 0.000 2.077 27 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 27 E C 1.594 178.251 176.600 0.095 0.000 0.989 27 E CA 1.260 57.611 56.400 -0.082 0.000 0.800 27 E CB -0.298 29.341 29.700 -0.102 0.000 0.746 27 E HN 0.258 nan 8.360 nan 0.000 0.452 28 W N 0.780 122.002 121.300 -0.130 0.000 2.358 28 W HA 0.038 4.698 4.660 -0.000 0.000 0.303 28 W C 2.491 178.964 176.519 -0.076 0.000 1.208 28 W CA 1.281 58.569 57.345 -0.096 0.000 1.274 28 W CB -1.352 28.049 29.460 -0.099 0.000 1.138 28 W HN 0.273 nan 8.180 nan 0.000 0.515 29 A N -0.217 122.681 122.820 0.130 0.000 1.933 29 A HA 0.086 4.405 4.320 -0.000 0.000 0.218 29 A C 2.056 179.660 177.584 0.034 0.000 1.175 29 A CA 2.595 54.669 52.037 0.062 0.000 0.628 29 A CB -0.842 18.171 19.000 0.022 0.000 0.814 29 A HN 0.131 nan 8.150 nan 0.000 0.444 30 A N -1.278 121.553 122.820 0.019 0.000 2.686 30 A HA 0.476 4.796 4.320 -0.000 0.000 0.221 30 A C 2.330 179.923 177.584 0.016 0.000 2.249 30 A CA 1.015 53.056 52.037 0.007 0.000 1.005 30 A CB -1.392 17.598 19.000 -0.015 0.000 1.391 30 A HN 0.724 nan 8.150 nan 0.000 0.536 31 G N -0.560 108.249 108.800 0.015 0.000 2.553 31 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.218 31 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.218 31 G C 1.509 176.425 174.900 0.027 0.000 1.195 31 G CA 2.149 47.260 45.100 0.019 0.000 0.779 31 G HN 0.482 nan 8.290 nan 0.000 0.577 32 T N 1.249 115.833 114.554 0.051 0.000 2.708 32 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 32 T C 2.453 177.138 174.700 -0.024 0.000 1.037 32 T CA 1.120 63.230 62.100 0.017 0.000 1.146 32 T CB -0.240 68.638 68.868 0.017 0.000 0.865 32 T HN 0.150 nan 8.240 nan 0.000 0.435 33 L N 0.559 121.774 121.223 -0.014 0.000 2.131 33 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 33 L C 2.919 179.783 176.870 -0.011 0.000 1.092 33 L CA 1.238 56.063 54.840 -0.024 0.000 0.759 33 L CB -0.461 41.592 42.059 -0.010 0.000 0.903 33 L HN 0.310 nan 8.230 nan 0.000 0.435 34 Q N -0.434 119.365 119.800 -0.001 0.000 2.046 34 Q HA -0.252 4.087 4.340 -0.000 0.000 0.200 34 Q C 2.134 178.136 176.000 0.004 0.000 0.975 34 Q CA 1.613 57.417 55.803 0.002 0.000 0.836 34 Q CB 0.045 28.786 28.738 0.005 0.000 0.896 34 Q HN 0.304 nan 8.270 nan 0.000 0.428 35 E N 1.013 121.216 120.200 0.005 0.000 2.110 35 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 35 E C 1.615 178.225 176.600 0.017 0.000 0.988 35 E CA 1.188 57.595 56.400 0.011 0.000 0.804 35 E CB -0.293 29.415 29.700 0.012 0.000 0.745 35 E HN 0.367 nan 8.360 nan 0.000 0.458 36 I N 0.555 121.129 120.570 0.006 0.000 2.208 36 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 36 I C 2.602 178.728 176.117 0.015 0.000 1.097 36 I CA 1.646 62.957 61.300 0.019 0.000 1.363 36 I CB -0.285 37.709 38.000 -0.010 0.000 1.051 36 I HN 0.255 nan 8.210 nan 0.000 0.413 37 E N 0.779 120.981 120.200 0.003 0.000 2.107 37 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 37 E C 2.300 178.901 176.600 0.001 0.000 0.982 37 E CA 1.036 57.435 56.400 -0.002 0.000 0.809 37 E CB -0.137 29.561 29.700 -0.003 0.000 0.756 37 E HN 0.520 nan 8.360 nan 0.000 0.459 38 G N 1.303 110.108 108.800 0.008 0.000 2.418 38 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 38 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 38 G C 1.561 176.469 174.900 0.012 0.000 1.158 38 G CA 0.759 45.865 45.100 0.010 0.000 0.771 38 G HN 0.217 nan 8.290 nan 0.000 0.545 39 I N 1.419 122.003 120.570 0.023 0.000 2.226 39 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 39 I C 3.303 179.414 176.117 -0.010 0.000 1.100 39 I CA 0.919 62.235 61.300 0.028 0.000 1.374 39 I CB -0.236 37.815 38.000 0.085 0.000 1.057 39 I HN 0.242 nan 8.210 nan 0.000 0.413 40 A N 0.804 123.613 122.820 -0.018 0.000 1.883 40 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 40 A C 2.308 179.873 177.584 -0.033 0.000 1.186 40 A CA 1.669 53.681 52.037 -0.042 0.000 0.624 40 A CB -0.352 18.627 19.000 -0.036 0.000 0.822 40 A HN 0.214 nan 8.150 nan 0.000 0.444 41 K N -0.254 120.136 120.400 -0.016 0.000 2.062 41 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 41 K C 2.299 178.898 176.600 -0.002 0.000 1.051 41 K CA 1.261 57.543 56.287 -0.008 0.000 0.941 41 K CB -1.004 31.495 32.500 -0.002 0.000 0.719 41 K HN 0.439 nan 8.250 nan 0.000 0.440 42 A N 1.615 124.435 122.820 -0.000 0.000 1.917 42 A HA -0.156 4.163 4.320 -0.000 0.000 0.219 42 A C 2.410 179.995 177.584 0.002 0.000 1.182 42 A CA 2.398 54.438 52.037 0.004 0.000 0.633 42 A CB -0.628 18.377 19.000 0.008 0.000 0.819 42 A HN 0.316 nan 8.150 nan 0.000 0.448 43 A N -0.531 122.281 122.820 -0.013 0.000 1.897 43 A HA 0.297 4.617 4.320 -0.000 0.000 0.215 43 A C 2.491 180.081 177.584 0.010 0.000 1.181 43 A CA 1.724 53.750 52.037 -0.018 0.000 0.620 43 A CB -0.948 18.012 19.000 -0.066 0.000 0.821 43 A HN 1.042 nan 8.150 nan 0.000 0.443 44 A N -0.331 122.485 122.820 -0.006 0.000 1.933 44 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 44 A C 2.030 179.650 177.584 0.060 0.000 1.175 44 A CA 1.777 53.820 52.037 0.010 0.000 0.628 44 A CB -0.488 18.502 19.000 -0.017 0.000 0.814 44 A HN 0.642 nan 8.150 nan 0.000 0.444 45 E N -0.279 119.944 120.200 0.039 0.000 2.047 45 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 45 E C 2.234 178.865 176.600 0.050 0.000 0.987 45 E CA 0.885 57.309 56.400 0.040 0.000 0.799 45 E CB -0.221 29.494 29.700 0.024 0.000 0.752 45 E HN 0.536 nan 8.360 nan 0.000 0.449 46 A N 1.133 123.982 122.820 0.049 0.000 1.940 46 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 46 A C 2.118 179.741 177.584 0.065 0.000 1.176 46 A CA 1.711 53.776 52.037 0.047 0.000 0.631 46 A CB -0.936 18.084 19.000 0.034 0.000 0.814 46 A HN 0.467 nan 8.150 nan 0.000 0.446 47 H N -0.236 118.833 119.070 -0.003 0.000 2.387 47 H HA -0.118 4.437 4.556 -0.000 0.000 0.299 47 H C 2.272 177.602 175.328 0.004 0.000 1.090 47 H CA 1.754 57.800 56.048 -0.003 0.000 1.332 47 H CB -0.357 29.395 29.762 -0.018 0.000 1.386 47 H HN 0.430 nan 8.280 nan 0.000 0.516 48 G N 0.246 109.094 108.800 0.080 0.000 2.418 48 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 48 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 48 G C 1.960 176.852 174.900 -0.014 0.000 1.158 48 G CA 0.980 46.099 45.100 0.032 0.000 0.771 48 G HN 0.341 nan 8.290 nan 0.000 0.545 49 V N 1.154 121.069 119.914 0.003 0.000 2.295 49 V HA -0.175 3.944 4.120 -0.000 0.000 0.246 49 V C 2.789 178.889 176.094 0.010 0.000 1.049 49 V CA 1.705 64.012 62.300 0.012 0.000 1.024 49 V CB -0.394 31.444 31.823 0.026 0.000 0.648 49 V HN 0.389 nan 8.190 nan 0.000 0.447 50 I N -0.486 120.073 120.570 -0.018 0.000 2.315 50 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 50 I C 2.706 178.764 176.117 -0.099 0.000 1.117 50 I CA 1.487 62.778 61.300 -0.014 0.000 1.404 50 I CB -0.449 37.515 38.000 -0.060 0.000 1.071 50 I HN 0.188 nan 8.210 nan 0.000 0.419 51 R N 1.348 121.735 120.500 -0.188 0.000 2.091 51 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 51 R C 0.744 177.002 176.300 -0.069 0.000 1.136 51 R CA 1.510 57.509 56.100 -0.169 0.000 0.959 51 R CB -0.138 30.064 30.300 -0.165 0.000 0.856 51 R HN 0.361 nan 8.270 nan 0.000 0.437 52 N N 0.824 119.506 118.700 -0.030 0.000 2.597 52 N HA 0.067 4.807 4.740 -0.000 0.000 0.269 52 N C -1.121 174.407 175.510 0.030 0.000 1.204 52 N CA 0.233 53.283 53.050 0.001 0.000 0.947 52 N CB 1.151 39.642 38.487 0.006 0.000 1.258 52 N HN 0.019 nan 8.380 nan 0.000 0.508 53 S N -0.475 115.257 115.700 0.053 0.000 2.538 53 S HA 0.419 4.889 4.470 -0.000 0.000 0.288 53 S C -0.110 174.590 174.600 0.166 0.000 1.108 53 S CA -0.621 57.659 58.200 0.133 0.000 0.971 53 S CB 2.351 65.708 63.200 0.262 0.000 1.041 53 S HN 0.033 nan 8.310 nan 0.000 0.483 54 T N 3.053 117.702 114.554 0.159 0.000 2.795 54 T HA 0.457 4.807 4.350 -0.000 0.000 0.282 54 T C -1.257 173.600 174.700 0.263 0.000 0.980 54 T CA -0.189 62.010 62.100 0.165 0.000 1.012 54 T CB 0.237 69.154 68.868 0.082 0.000 0.936 54 T HN 0.402 nan 8.240 nan 0.000 0.457 55 Y N 1.690 121.989 120.300 -0.003 0.000 2.328 55 Y HA 0.606 5.156 4.550 -0.001 0.000 0.337 55 Y C 0.782 176.681 175.900 -0.001 0.000 1.008 55 Y CA -0.767 57.333 58.100 -0.000 0.000 1.129 55 Y CB 1.349 39.810 38.460 0.002 0.000 1.185 55 Y HN 0.837 nan 8.280 nan 0.000 0.476 56 G N 2.424 111.252 108.800 0.048 0.000 2.932 56 G HA2 0.301 4.260 3.960 -0.000 0.000 0.283 56 G HA3 0.301 4.260 3.960 -0.000 0.000 0.283 56 G C 0.527 175.424 174.900 -0.004 0.000 1.336 56 G CA -0.800 44.315 45.100 0.026 0.000 1.056 56 G HN 0.610 nan 8.290 nan 0.000 0.522 57 R N -0.768 119.731 120.500 -0.003 0.000 2.159 57 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 57 R C 2.779 179.057 176.300 -0.036 0.000 1.131 57 R CA 1.334 57.428 56.100 -0.010 0.000 0.982 57 R CB -0.368 29.928 30.300 -0.006 0.000 0.868 57 R HN 0.531 nan 8.270 nan 0.000 0.453 58 A N 0.650 123.439 122.820 -0.052 0.000 1.958 58 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 58 A C 1.921 179.441 177.584 -0.106 0.000 1.178 58 A CA 1.631 53.625 52.037 -0.072 0.000 0.642 58 A CB -0.335 18.619 19.000 -0.076 0.000 0.816 58 A HN 0.286 nan 8.150 nan 0.000 0.453 59 Q N -1.003 118.701 119.800 -0.160 0.000 2.378 59 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 59 Q C 1.945 177.877 176.000 -0.112 0.000 0.954 59 Q CA 1.082 56.741 55.803 -0.240 0.000 0.901 59 Q CB -0.424 27.963 28.738 -0.584 0.000 0.981 59 Q HN 0.655 nan 8.270 nan 0.000 0.483 60 A N 0.112 122.899 122.820 -0.055 0.000 2.238 60 A HA -0.032 4.288 4.320 -0.000 0.000 0.208 60 A C 1.265 178.828 177.584 -0.036 0.000 1.177 60 A CA 0.510 52.532 52.037 -0.025 0.000 0.804 60 A CB 0.015 19.011 19.000 -0.006 0.000 0.823 60 A HN 0.281 nan 8.150 nan 0.000 0.482 61 E N -0.517 119.656 120.200 -0.046 0.000 2.460 61 E HA 0.067 4.417 4.350 -0.000 0.000 0.200 61 E C 0.350 176.926 176.600 -0.040 0.000 1.011 61 E CA 0.215 56.591 56.400 -0.039 0.000 0.912 61 E CB 0.297 29.974 29.700 -0.037 0.000 0.953 61 E HN 0.681 nan 8.360 nan 0.000 0.494 62 K N -0.064 120.308 120.400 -0.046 0.000 2.477 62 K HA 0.445 4.764 4.320 -0.000 0.000 0.255 62 K C -1.074 175.509 176.600 -0.028 0.000 0.952 62 K CA -0.688 55.578 56.287 -0.035 0.000 0.826 62 K CB 2.197 34.678 32.500 -0.032 0.000 1.331 62 K HN -0.280 nan 8.250 nan 0.000 0.437 63 S N 3.470 119.162 115.700 -0.013 0.000 2.430 63 S HA 0.308 4.778 4.470 -0.000 0.000 0.289 63 S C -2.382 172.249 174.600 0.051 0.000 1.143 63 S CA -1.171 57.038 58.200 0.015 0.000 1.067 63 S CB 0.745 63.948 63.200 0.005 0.000 0.964 63 S HN 0.506 nan 8.310 nan 0.000 0.485 64 P HA 0.092 nan 4.420 nan 0.000 0.261 64 P C 0.208 177.552 177.300 0.073 0.000 1.203 64 P CA 0.078 63.220 63.100 0.070 0.000 0.767 64 P CB 0.442 32.200 31.700 0.096 0.000 0.785 65 E N 1.923 122.150 120.200 0.044 0.000 2.268 65 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 65 E C 1.746 178.364 176.600 0.031 0.000 0.995 65 E CA 0.635 57.058 56.400 0.038 0.000 0.836 65 E CB 0.088 29.802 29.700 0.024 0.000 0.763 65 E HN 0.591 nan 8.360 nan 0.000 0.491 66 Q N 0.572 120.388 119.800 0.028 0.000 2.084 66 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 66 Q C 2.206 178.210 176.000 0.006 0.000 0.978 66 Q CA 1.003 56.818 55.803 0.019 0.000 0.844 66 Q CB 0.108 28.859 28.738 0.022 0.000 0.898 66 Q HN 0.328 nan 8.270 nan 0.000 0.426 67 L N 0.151 121.374 121.223 0.000 0.000 2.072 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 67 L C 2.440 179.253 176.870 -0.095 0.000 1.079 67 L CA 0.701 55.495 54.840 -0.076 0.000 0.752 67 L CB -0.588 41.384 42.059 -0.144 0.000 0.906 67 L HN 0.273 nan 8.230 nan 0.000 0.436 68 L N 0.205 121.424 121.223 -0.006 0.000 2.079 68 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 68 L C 2.686 179.568 176.870 0.020 0.000 1.081 68 L CA 1.452 56.310 54.840 0.031 0.000 0.752 68 L CB -1.039 41.064 42.059 0.074 0.000 0.896 68 L HN 0.300 nan 8.230 nan 0.000 0.433 69 G N -0.699 108.110 108.800 0.016 0.000 2.404 69 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 69 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 69 G C 1.599 176.511 174.900 0.021 0.000 1.174 69 G CA 0.795 45.907 45.100 0.020 0.000 0.780 69 G HN 0.158 nan 8.290 nan 0.000 0.537 70 V N 1.049 120.968 119.914 0.007 0.000 2.255 70 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 70 V C 2.966 179.081 176.094 0.035 0.000 1.051 70 V CA 1.785 64.091 62.300 0.011 0.000 1.018 70 V CB -0.563 31.250 31.823 -0.017 0.000 0.641 70 V HN 0.340 nan 8.190 nan 0.000 0.445 71 L N -0.545 120.682 121.223 0.008 0.000 1.989 71 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 71 L C 2.670 179.603 176.870 0.105 0.000 1.071 71 L CA 2.102 56.978 54.840 0.060 0.000 0.749 71 L CB -0.677 41.384 42.059 0.003 0.000 0.890 71 L HN 0.356 nan 8.230 nan 0.000 0.431 72 Q N 0.275 120.114 119.800 0.066 0.000 2.135 72 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 72 Q C 2.235 178.270 176.000 0.058 0.000 0.981 72 Q CA 1.681 57.518 55.803 0.057 0.000 0.856 72 Q CB -0.152 28.609 28.738 0.039 0.000 0.902 72 Q HN 0.237 nan 8.270 nan 0.000 0.425 73 R N -1.379 119.163 120.500 0.070 0.000 2.075 73 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 73 R C 2.056 178.416 176.300 0.099 0.000 1.126 73 R CA 1.460 57.602 56.100 0.070 0.000 0.963 73 R CB -0.433 29.906 30.300 0.065 0.000 0.858 73 R HN 0.436 nan 8.270 nan 0.000 0.435 74 Y N 1.297 121.596 120.300 -0.002 0.000 2.200 74 Y HA -0.225 4.324 4.550 -0.001 0.000 0.290 74 Y C 2.333 178.230 175.900 -0.004 0.000 1.137 74 Y CA 2.023 60.119 58.100 -0.007 0.000 1.163 74 Y CB -0.345 38.110 38.460 -0.009 0.000 0.988 74 Y HN 0.166 nan 8.280 nan 0.000 0.518 75 Q N -0.130 119.646 119.800 -0.040 0.000 2.124 75 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 75 Q C 1.377 177.319 176.000 -0.096 0.000 0.977 75 Q CA 1.949 57.680 55.803 -0.120 0.000 0.850 75 Q CB -0.097 28.631 28.738 -0.016 0.000 0.901 75 Q HN 0.483 nan 8.270 nan 0.000 0.429 76 D N 0.400 120.779 120.400 -0.035 0.000 2.149 76 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 76 D C 1.874 178.181 176.300 0.013 0.000 0.972 76 D CA 0.587 54.596 54.000 0.015 0.000 0.835 76 D CB -0.138 40.677 40.800 0.025 0.000 0.966 76 D HN 0.244 nan 8.370 nan 0.000 0.476 77 L N 0.562 121.749 121.223 -0.060 0.000 1.994 77 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 77 L C 2.255 179.033 176.870 -0.153 0.000 1.071 77 L CA 1.607 56.391 54.840 -0.093 0.000 0.745 77 L CB -0.434 41.563 42.059 -0.104 0.000 0.892 77 L HN 0.029 nan 8.230 nan 0.000 0.431 78 C N -0.397 118.722 119.300 -0.301 0.000 2.401 78 C HA -0.249 4.211 4.460 -0.000 0.000 0.276 78 C C 2.722 177.655 174.990 -0.094 0.000 1.233 78 C CA 1.148 60.000 59.018 -0.276 0.000 1.753 78 C CB -1.666 25.814 27.740 -0.433 0.000 2.029 78 C HN 0.690 nan 8.230 nan 0.000 0.478 79 H N 1.334 120.318 119.070 -0.142 0.000 2.319 79 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 79 H C 1.844 177.190 175.328 0.030 0.000 1.092 79 H CA 2.096 58.103 56.048 -0.067 0.000 1.302 79 H CB -0.198 29.528 29.762 -0.060 0.000 1.373 79 H HN 0.455 nan 8.280 nan 0.000 0.497 80 N N 0.437 119.074 118.700 -0.104 0.000 2.106 80 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 80 N C 2.286 177.803 175.510 0.011 0.000 1.029 80 N CA 1.105 54.095 53.050 -0.100 0.000 0.848 80 N CB -0.651 37.838 38.487 0.003 0.000 1.007 80 N HN 0.165 nan 8.380 nan 0.000 0.423 81 V N 1.037 120.961 119.914 0.017 0.000 2.332 81 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 81 V C 2.055 178.231 176.094 0.137 0.000 1.055 81 V CA 1.503 63.828 62.300 0.043 0.000 1.038 81 V CB -0.700 30.996 31.823 -0.212 0.000 0.651 81 V HN 0.300 nan 8.190 nan 0.000 0.450 82 Y N 0.099 120.370 120.300 -0.048 0.000 2.145 82 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 82 Y C 2.628 178.524 175.900 -0.005 0.000 1.145 82 Y CA 2.248 60.334 58.100 -0.023 0.000 1.148 82 Y CB -0.448 37.979 38.460 -0.055 0.000 0.981 82 Y HN 0.257 nan 8.280 nan 0.000 0.507 83 C N 0.468 119.873 119.300 0.175 0.000 2.425 83 C HA -0.194 4.265 4.460 -0.000 0.000 0.277 83 C C 2.551 177.562 174.990 0.034 0.000 1.280 83 C CA 1.399 60.465 59.018 0.081 0.000 1.744 83 C CB -1.163 26.550 27.740 -0.044 0.000 1.989 83 C HN 0.643 nan 8.230 nan 0.000 0.491 84 Q N 0.822 120.670 119.800 0.081 0.000 2.083 84 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 84 Q C 2.575 178.585 176.000 0.018 0.000 0.969 84 Q CA 1.526 57.362 55.803 0.054 0.000 0.838 84 Q CB -0.374 28.464 28.738 0.166 0.000 0.900 84 Q HN 0.703 nan 8.270 nan 0.000 0.436 85 A N 1.648 124.591 122.820 0.204 0.000 1.903 85 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 85 A C 1.962 179.513 177.584 -0.055 0.000 1.191 85 A CA 1.634 53.753 52.037 0.136 0.000 0.638 85 A CB -0.494 18.565 19.000 0.098 0.000 0.823 85 A HN 0.238 nan 8.150 nan 0.000 0.451 86 E N -0.620 119.496 120.200 -0.141 0.000 2.204 86 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 86 E C 2.101 178.657 176.600 -0.073 0.000 0.990 86 E CA 1.477 57.791 56.400 -0.144 0.000 0.821 86 E CB -0.558 29.041 29.700 -0.168 0.000 0.750 86 E HN 0.670 nan 8.360 nan 0.000 0.477 87 T N 1.602 116.138 114.554 -0.030 0.000 2.674 87 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 87 T C 2.116 176.815 174.700 -0.001 0.000 1.039 87 T CA 0.932 63.052 62.100 0.034 0.000 1.150 87 T CB -0.183 68.704 68.868 0.032 0.000 0.864 87 T HN 0.141 nan 8.240 nan 0.000 0.427 88 I N 0.748 121.275 120.570 -0.072 0.000 2.208 88 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 88 I C 2.870 178.992 176.117 0.009 0.000 1.097 88 I CA 1.306 62.577 61.300 -0.049 0.000 1.363 88 I CB -0.438 37.495 38.000 -0.113 0.000 1.051 88 I HN 0.143 nan 8.210 nan 0.000 0.413 89 R N 0.666 121.154 120.500 -0.020 0.000 2.096 89 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 89 R C 2.230 178.500 176.300 -0.050 0.000 1.127 89 R CA 2.035 58.122 56.100 -0.023 0.000 0.968 89 R CB -0.296 29.974 30.300 -0.049 0.000 0.861 89 R HN 0.271 nan 8.270 nan 0.000 0.440 90 T N 0.472 114.964 114.554 -0.104 0.000 2.746 90 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 90 T C 1.817 176.450 174.700 -0.112 0.000 1.039 90 T CA 1.365 63.345 62.100 -0.201 0.000 1.142 90 T CB -0.096 68.477 68.868 -0.492 0.000 0.866 90 T HN 0.042 nan 8.240 nan 0.000 0.444 91 V N 1.230 121.143 119.914 -0.003 0.000 2.343 91 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 91 V C 2.309 178.439 176.094 0.060 0.000 1.051 91 V CA 1.495 63.843 62.300 0.081 0.000 1.036 91 V CB -0.538 31.368 31.823 0.139 0.000 0.654 91 V HN 0.480 nan 8.190 nan 0.000 0.451 92 I N 0.303 120.902 120.570 0.048 0.000 2.133 92 I HA -0.179 3.991 4.170 -0.000 0.000 0.238 92 I C 2.684 178.796 176.117 -0.008 0.000 1.074 92 I CA 1.481 62.797 61.300 0.026 0.000 1.342 92 I CB -0.697 37.320 38.000 0.029 0.000 1.053 92 I HN 0.254 nan 8.210 nan 0.000 0.404 93 A N 1.345 124.155 122.820 -0.017 0.000 1.978 93 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 93 A C 2.228 179.799 177.584 -0.022 0.000 1.170 93 A CA 1.804 53.828 52.037 -0.021 0.000 0.636 93 A CB -1.020 17.966 19.000 -0.024 0.000 0.810 93 A HN 0.658 nan 8.150 nan 0.000 0.448 94 I N -4.631 115.923 120.570 -0.027 0.000 3.564 94 I HA 0.125 4.294 4.170 -0.000 0.000 0.294 94 I C 1.219 177.335 176.117 -0.001 0.000 1.289 94 I CA 0.563 61.853 61.300 -0.016 0.000 1.325 94 I CB -0.077 37.910 38.000 -0.022 0.000 1.039 94 I HN 0.119 nan 8.210 nan 0.000 0.474 95 R N 0.859 121.356 120.500 -0.005 0.000 2.543 95 R HA 0.460 4.799 4.340 -0.000 0.000 0.323 95 R C 0.029 176.312 176.300 -0.028 0.000 1.002 95 R CA -0.365 55.730 56.100 -0.007 0.000 1.106 95 R CB 0.689 30.991 30.300 0.003 0.000 1.280 95 R HN 0.289 nan 8.270 nan 0.000 0.549 96 I N 4.530 125.079 120.570 -0.035 0.000 2.505 96 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 96 I C -1.530 174.577 176.117 -0.016 0.000 1.104 96 I CA -1.395 59.874 61.300 -0.051 0.000 1.387 96 I CB 0.418 38.392 38.000 -0.042 0.000 1.404 96 I HN -0.097 nan 8.210 nan 0.000 0.528 97 P HA 0.091 nan 4.420 nan 0.000 0.282 97 P C -0.426 176.883 177.300 0.016 0.000 1.287 97 P CA -0.669 62.426 63.100 -0.008 0.000 0.792 97 P CB 0.463 32.148 31.700 -0.025 0.000 1.163 98 E N 0.030 120.241 120.200 0.018 0.000 2.708 98 E HA -0.199 4.151 4.350 -0.000 0.000 0.260 98 E C -0.222 176.415 176.600 0.062 0.000 0.937 98 E CA 0.281 56.706 56.400 0.043 0.000 0.953 98 E CB -0.116 29.597 29.700 0.022 0.000 0.915 98 E HN 0.400 nan 8.360 nan 0.000 0.487 99 H N 4.174 123.250 119.070 0.010 0.000 2.964 99 H HA 0.143 4.699 4.556 -0.000 0.000 0.328 99 H C -0.640 174.694 175.328 0.009 0.000 1.030 99 H CA 0.790 56.848 56.048 0.017 0.000 1.445 99 H CB 0.435 30.209 29.762 0.019 0.000 1.449 99 H HN 0.385 nan 8.280 nan 0.000 0.581 100 K N 3.049 123.268 120.400 -0.303 0.000 2.533 100 K HA 0.147 4.467 4.320 -0.000 0.000 0.272 100 K C -0.440 176.018 176.600 -0.236 0.000 0.985 100 K CA -0.954 55.242 56.287 -0.152 0.000 0.876 100 K CB 1.662 34.112 32.500 -0.084 0.000 1.452 100 K HN 0.538 nan 8.250 nan 0.000 0.439 101 E N 2.032 122.175 120.200 -0.096 0.000 2.370 101 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 101 E C -0.567 176.001 176.600 -0.053 0.000 1.057 101 E CA 0.191 56.548 56.400 -0.071 0.000 1.011 101 E CB 0.056 29.750 29.700 -0.010 0.000 1.132 101 E HN 0.617 nan 8.360 nan 0.000 0.450 102 E N -1.041 119.121 120.200 -0.063 0.000 2.429 102 E HA 0.236 4.586 4.350 -0.000 0.000 0.280 102 E C -0.950 175.623 176.600 -0.045 0.000 1.068 102 E CA -0.736 55.640 56.400 -0.039 0.000 0.837 102 E CB 0.655 30.342 29.700 -0.021 0.000 1.357 102 E HN -0.198 nan 8.360 nan 0.000 0.455 103 D N 0.362 120.744 120.400 -0.031 0.000 2.689 103 D HA -0.146 4.494 4.640 -0.000 0.000 0.237 103 D C -0.664 175.610 176.300 -0.043 0.000 1.148 103 D CA 0.797 54.778 54.000 -0.032 0.000 0.656 103 D CB -1.275 39.507 40.800 -0.031 0.000 1.050 103 D HN 0.524 nan 8.370 nan 0.000 0.426 104 N N 0.080 118.755 118.700 -0.041 0.000 2.275 104 N HA 0.164 4.904 4.740 -0.000 0.000 0.236 104 N C 1.783 177.275 175.510 -0.030 0.000 1.154 104 N CA -0.285 52.740 53.050 -0.042 0.000 0.866 104 N CB 0.204 38.664 38.487 -0.045 0.000 1.093 104 N HN 0.394 nan 8.380 nan 0.000 0.515 105 L N -0.327 120.877 121.223 -0.032 0.000 2.056 105 L HA -0.035 4.304 4.340 -0.000 0.000 0.207 105 L C 2.311 179.156 176.870 -0.042 0.000 1.078 105 L CA 1.485 56.306 54.840 -0.031 0.000 0.749 105 L CB -0.426 41.614 42.059 -0.033 0.000 0.901 105 L HN 0.218 nan 8.230 nan 0.000 0.433 106 G N -0.769 107.998 108.800 -0.055 0.000 2.408 106 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.215 106 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.215 106 G C 1.578 176.429 174.900 -0.082 0.000 1.156 106 G CA 0.557 45.614 45.100 -0.073 0.000 0.793 106 G HN 0.163 nan 8.290 nan 0.000 0.535 107 V N 1.732 121.597 119.914 -0.081 0.000 2.469 107 V HA -0.168 3.952 4.120 -0.000 0.000 0.251 107 V C 3.300 179.344 176.094 -0.083 0.000 1.064 107 V CA 1.900 64.128 62.300 -0.120 0.000 1.066 107 V CB -0.817 30.957 31.823 -0.081 0.000 0.667 107 V HN 0.462 nan 8.190 nan 0.000 0.461 108 A N -0.039 122.776 122.820 -0.008 0.000 1.902 108 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 108 A C 2.405 179.999 177.584 0.017 0.000 1.181 108 A CA 2.140 54.199 52.037 0.037 0.000 0.623 108 A CB -0.694 18.320 19.000 0.023 0.000 0.818 108 A HN 0.349 nan 8.150 nan 0.000 0.443 109 V N -0.056 119.844 119.914 -0.023 0.000 2.287 109 V HA -0.350 3.769 4.120 -0.000 0.000 0.248 109 V C 2.654 178.725 176.094 -0.039 0.000 1.053 109 V CA 2.322 64.604 62.300 -0.030 0.000 1.027 109 V CB -1.026 30.762 31.823 -0.058 0.000 0.646 109 V HN 0.641 nan 8.190 nan 0.000 0.447 110 Q N -0.886 118.858 119.800 -0.093 0.000 2.030 110 Q HA -0.234 4.105 4.340 -0.000 0.000 0.204 110 Q C 2.354 178.290 176.000 -0.108 0.000 0.986 110 Q CA 1.977 57.698 55.803 -0.136 0.000 0.843 110 Q CB -0.305 28.291 28.738 -0.236 0.000 0.904 110 Q HN 0.707 nan 8.270 nan 0.000 0.420 111 H N -0.281 118.795 119.070 0.011 0.000 2.387 111 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 111 H C 2.049 177.389 175.328 0.021 0.000 1.090 111 H CA 1.293 57.351 56.048 0.017 0.000 1.332 111 H CB -0.311 29.460 29.762 0.015 0.000 1.386 111 H HN 0.339 nan 8.280 nan 0.000 0.516 112 A N 0.669 123.559 122.820 0.116 0.000 1.883 112 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 112 A C 2.817 180.445 177.584 0.074 0.000 1.186 112 A CA 1.887 53.972 52.037 0.079 0.000 0.624 112 A CB -0.822 18.209 19.000 0.052 0.000 0.822 112 A HN 0.234 nan 8.150 nan 0.000 0.444 113 V N -0.119 119.834 119.914 0.065 0.000 2.591 113 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 113 V C 2.428 178.575 176.094 0.089 0.000 1.053 113 V CA 1.418 63.766 62.300 0.080 0.000 1.068 113 V CB -0.620 31.252 31.823 0.083 0.000 0.689 113 V HN 0.542 nan 8.190 nan 0.000 0.462 114 L N -0.210 121.062 121.223 0.082 0.000 2.191 114 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 114 L C 2.525 179.444 176.870 0.081 0.000 1.103 114 L CA 1.495 56.385 54.840 0.083 0.000 0.769 114 L CB -0.491 41.628 42.059 0.100 0.000 0.908 114 L HN 0.302 nan 8.230 nan 0.000 0.438 115 K N 0.878 121.329 120.400 0.085 0.000 2.062 115 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 115 K C 2.053 178.689 176.600 0.061 0.000 1.051 115 K CA 1.318 57.646 56.287 0.069 0.000 0.941 115 K CB -0.006 32.534 32.500 0.066 0.000 0.719 115 K HN 0.407 nan 8.250 nan 0.000 0.440 116 I N -2.107 118.504 120.570 0.068 0.000 2.761 116 I HA -0.071 4.098 4.170 -0.000 0.000 0.261 116 I C 1.800 177.955 176.117 0.064 0.000 1.198 116 I CA 0.711 62.049 61.300 0.063 0.000 1.482 116 I CB -0.160 37.881 38.000 0.069 0.000 1.100 116 I HN -0.005 nan 8.210 nan 0.000 0.445 117 I N 1.881 122.496 120.570 0.075 0.000 2.226 117 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 117 I C 2.085 178.220 176.117 0.030 0.000 1.100 117 I CA 1.438 62.778 61.300 0.068 0.000 1.374 117 I CB -0.495 37.549 38.000 0.073 0.000 1.057 117 I HN 0.226 nan 8.210 nan 0.000 0.413 118 D N 0.573 120.993 120.400 0.033 0.000 2.123 118 D HA -0.254 4.386 4.640 -0.000 0.000 0.196 118 D C 1.992 178.312 176.300 0.034 0.000 0.992 118 D CA 1.329 55.347 54.000 0.029 0.000 0.833 118 D CB -0.223 40.600 40.800 0.038 0.000 0.954 118 D HN 0.414 nan 8.370 nan 0.000 0.455 119 E N -0.098 120.124 120.200 0.037 0.000 2.051 119 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 119 E C 2.155 178.769 176.600 0.022 0.000 0.991 119 E CA 0.483 56.906 56.400 0.038 0.000 0.799 119 E CB -0.135 29.590 29.700 0.042 0.000 0.748 119 E HN 0.099 nan 8.360 nan 0.000 0.449 120 L N 1.448 122.672 121.223 0.001 0.000 1.989 120 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 120 L C 2.022 178.883 176.870 -0.014 0.000 1.071 120 L CA 2.044 56.861 54.840 -0.039 0.000 0.749 120 L CB -0.333 41.694 42.059 -0.054 0.000 0.890 120 L HN 0.168 nan 8.230 nan 0.000 0.431 121 E N -0.571 119.632 120.200 0.005 0.000 2.028 121 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 121 E C 2.192 178.863 176.600 0.118 0.000 0.988 121 E CA 1.760 58.193 56.400 0.054 0.000 0.799 121 E CB -0.170 29.497 29.700 -0.055 0.000 0.755 121 E HN 0.543 nan 8.360 nan 0.000 0.447 122 I N 0.839 121.462 120.570 0.089 0.000 2.315 122 I HA -0.192 3.977 4.170 -0.000 0.000 0.233 122 I C 2.380 178.543 176.117 0.076 0.000 1.067 122 I CA 0.700 62.057 61.300 0.095 0.000 1.376 122 I CB -0.101 37.948 38.000 0.082 0.000 1.143 122 I HN -0.098 nan 8.210 nan 0.000 0.421 123 K N 0.471 120.911 120.400 0.067 0.000 2.057 123 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 123 K C 2.084 178.733 176.600 0.082 0.000 1.049 123 K CA 1.888 58.218 56.287 0.072 0.000 0.931 123 K CB -0.693 31.852 32.500 0.076 0.000 0.714 123 K HN 0.378 nan 8.250 nan 0.000 0.440 124 T N 1.767 116.356 114.554 0.059 0.000 2.837 124 T HA 0.072 4.422 4.350 -0.000 0.000 0.248 124 T C 1.916 176.639 174.700 0.038 0.000 1.033 124 T CA 0.529 62.657 62.100 0.047 0.000 1.150 124 T CB -0.152 68.668 68.868 -0.081 0.000 0.865 124 T HN 0.056 nan 8.240 nan 0.000 0.425 125 L N 1.371 122.601 121.223 0.011 0.000 2.622 125 L HA 0.215 4.555 4.340 -0.000 0.000 0.233 125 L C 1.649 178.504 176.870 -0.025 0.000 1.156 125 L CA 0.017 54.846 54.840 -0.017 0.000 0.866 125 L CB -1.121 40.939 42.059 0.002 0.000 0.980 125 L HN 0.474 nan 8.230 nan 0.000 0.448 126 G N 1.069 109.882 108.800 0.022 0.000 2.424 126 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.294 126 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.294 126 G C 0.922 175.807 174.900 -0.025 0.000 0.939 126 G CA 0.744 45.858 45.100 0.024 0.000 1.143 126 G HN 0.588 nan 8.290 nan 0.000 0.507 127 S N -1.120 114.580 115.700 0.000 0.000 2.575 127 S HA 0.475 4.944 4.470 -0.000 0.000 0.215 127 S C 1.302 175.966 174.600 0.108 0.000 0.966 127 S CA 0.518 58.679 58.200 -0.064 0.000 0.911 127 S CB 0.839 64.014 63.200 -0.043 0.000 0.780 127 S HN 1.335 nan 8.310 nan 0.000 0.514 128 G N 0.660 109.554 108.800 0.156 0.000 2.477 128 G HA2 0.453 4.412 3.960 -0.000 0.000 0.304 128 G HA3 0.453 4.412 3.960 -0.000 0.000 0.304 128 G C 0.211 175.233 174.900 0.202 0.000 1.175 128 G CA -0.668 44.533 45.100 0.169 0.000 0.907 128 G HN 0.297 nan 8.290 nan 0.000 0.509 129 E N -0.224 120.051 120.200 0.125 0.000 2.058 129 E HA -0.064 4.285 4.350 -0.000 0.000 0.194 129 E C 0.520 177.163 176.600 0.072 0.000 0.997 129 E CA 1.098 57.537 56.400 0.065 0.000 0.801 129 E CB 0.078 29.792 29.700 0.024 0.000 0.746 129 E HN 0.295 nan 8.360 nan 0.000 0.450 130 K N 0.277 120.720 120.400 0.071 0.000 2.375 130 K HA 0.385 4.705 4.320 -0.000 0.000 0.249 130 K C -0.809 175.832 176.600 0.068 0.000 0.942 130 K CA -0.529 55.795 56.287 0.062 0.000 0.806 130 K CB 2.371 34.897 32.500 0.043 0.000 1.227 130 K HN -0.114 nan 8.250 nan 0.000 0.430 131 S N 0.268 116.005 115.700 0.062 0.000 2.614 131 S HA 0.241 4.711 4.470 -0.000 0.000 0.265 131 S C 0.515 175.142 174.600 0.045 0.000 1.303 131 S CA -0.688 57.546 58.200 0.056 0.000 1.000 131 S CB 1.012 64.243 63.200 0.051 0.000 0.935 131 S HN 0.727 nan 8.310 nan 0.000 0.551 132 G N 0.692 109.517 108.800 0.042 0.000 2.684 132 G HA2 0.243 4.202 3.960 -0.000 0.000 0.255 132 G HA3 0.243 4.202 3.960 -0.000 0.000 0.255 132 G C 0.945 175.862 174.900 0.028 0.000 1.219 132 G CA -0.105 45.016 45.100 0.034 0.000 0.901 132 G HN 0.770 nan 8.290 nan 0.000 0.548 133 S N -1.045 114.669 115.700 0.023 0.000 2.607 133 S HA 0.034 4.503 4.470 -0.000 0.000 0.224 133 S C 2.089 176.699 174.600 0.017 0.000 0.969 133 S CA 0.747 58.958 58.200 0.019 0.000 0.927 133 S CB 0.183 63.392 63.200 0.016 0.000 0.772 133 S HN 0.843 nan 8.310 nan 0.000 0.533 134 G N 0.954 109.765 108.800 0.019 0.000 2.534 134 G HA2 0.443 4.403 3.960 -0.000 0.000 0.217 134 G HA3 0.443 4.403 3.960 -0.000 0.000 0.217 134 G C 0.893 175.804 174.900 0.017 0.000 1.128 134 G CA 0.149 45.259 45.100 0.017 0.000 0.784 134 G HN 1.179 nan 8.290 nan 0.000 0.542 135 G N -1.139 107.674 108.800 0.022 0.000 2.548 135 G HA2 0.386 4.346 3.960 -0.000 0.000 0.208 135 G HA3 0.386 4.346 3.960 -0.000 0.000 0.208 135 G C -0.169 174.748 174.900 0.029 0.000 1.308 135 G CA -0.209 44.904 45.100 0.022 0.000 0.924 135 G HN 1.345 nan 8.290 nan 0.000 0.540 136 A N 0.996 123.832 122.820 0.027 0.000 2.511 136 A HA 0.769 5.088 4.320 -0.000 0.000 0.340 136 A C -0.310 177.284 177.584 0.017 0.000 1.396 136 A CA -0.188 51.868 52.037 0.032 0.000 0.887 136 A CB 0.807 19.831 19.000 0.040 0.000 1.145 136 A HN 0.692 nan 8.150 nan 0.000 0.497 137 P HA -0.069 nan 4.420 nan 0.000 0.218 137 P C 0.858 178.144 177.300 -0.023 0.000 1.149 137 P CA 0.989 64.082 63.100 -0.012 0.000 0.817 137 P CB -0.117 31.578 31.700 -0.010 0.000 0.785 138 T N 1.382 115.955 114.554 0.032 0.000 2.902 138 T HA 0.112 4.462 4.350 -0.000 0.000 0.301 138 T C -1.450 173.260 174.700 0.017 0.000 1.012 138 T CA -1.123 61.015 62.100 0.064 0.000 1.151 138 T CB 0.443 69.380 68.868 0.116 0.000 0.946 138 T HN -0.063 nan 8.240 nan 0.000 0.542 139 P HA 0.183 nan 4.420 nan 0.000 0.218 139 P C 0.213 177.476 177.300 -0.062 0.000 1.148 139 P CA 0.825 63.890 63.100 -0.059 0.000 0.822 139 P CB 0.225 31.873 31.700 -0.086 0.000 0.784 140 I N -2.584 117.985 120.570 -0.002 0.000 2.841 140 I HA 0.476 4.646 4.170 -0.000 0.000 0.298 140 I C -0.036 176.162 176.117 0.135 0.000 1.304 140 I CA -1.140 60.186 61.300 0.044 0.000 1.019 140 I CB 2.147 40.149 38.000 0.004 0.000 1.282 140 I HN -0.110 nan 8.210 nan 0.000 0.432 141 G N 4.376 113.256 108.800 0.133 0.000 2.510 141 G HA2 0.287 4.246 3.960 -0.000 0.000 0.280 141 G HA3 0.287 4.246 3.960 -0.000 0.000 0.280 141 G C 0.534 175.434 174.900 -0.000 0.000 1.386 141 G CA -0.507 44.632 45.100 0.066 0.000 1.047 141 G HN 0.627 nan 8.290 nan 0.000 0.527 142 M N -0.995 118.446 119.600 -0.266 0.000 2.229 142 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 142 M C 0.762 176.838 176.300 -0.373 0.000 1.063 142 M CA 1.296 56.320 55.300 -0.460 0.000 1.114 142 M CB -0.150 31.951 32.600 -0.832 0.000 1.387 142 M HN 0.549 nan 8.290 nan 0.000 0.420 143 Y N -0.839 119.502 120.300 0.067 0.000 2.882 143 Y HA 0.349 4.899 4.550 -0.000 0.000 0.361 143 Y C 1.639 177.617 175.900 0.129 0.000 1.058 143 Y CA -0.629 57.515 58.100 0.073 0.000 1.575 143 Y CB -0.745 37.745 38.460 0.050 0.000 1.383 143 Y HN 0.139 nan 8.280 nan 0.000 0.515 144 A N 0.315 123.276 122.820 0.236 0.000 1.873 144 A HA -0.152 4.167 4.320 -0.000 0.000 0.215 144 A C 2.053 179.801 177.584 0.272 0.000 1.186 144 A CA 1.220 53.443 52.037 0.310 0.000 0.616 144 A CB -0.493 18.697 19.000 0.316 0.000 0.823 144 A HN 0.513 nan 8.150 nan 0.000 0.442 145 L N 0.179 121.522 121.223 0.200 0.000 2.013 145 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 145 L C 2.501 179.459 176.870 0.146 0.000 1.073 145 L CA 2.585 57.522 54.840 0.162 0.000 0.753 145 L CB -0.844 41.291 42.059 0.127 0.000 0.890 145 L HN 0.544 nan 8.230 nan 0.000 0.432 146 R N -0.577 120.008 120.500 0.141 0.000 2.092 146 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 146 R C 2.099 178.447 176.300 0.080 0.000 1.119 146 R CA 1.517 57.672 56.100 0.092 0.000 0.970 146 R CB -0.163 30.192 30.300 0.090 0.000 0.864 146 R HN 0.511 nan 8.270 nan 0.000 0.440 147 E N -0.711 119.584 120.200 0.158 0.000 2.077 147 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 147 E C 1.578 178.188 176.600 0.016 0.000 0.989 147 E CA 1.434 57.951 56.400 0.195 0.000 0.800 147 E CB -0.260 29.681 29.700 0.402 0.000 0.746 147 E HN 0.388 nan 8.360 nan 0.000 0.452 148 Y N 1.506 121.539 120.300 -0.445 0.000 2.109 148 Y HA -0.194 4.356 4.550 0.000 0.000 0.285 148 Y C 1.909 177.543 175.900 -0.443 0.000 1.131 148 Y CA 1.449 58.940 58.100 -1.016 0.000 1.121 148 Y CB -0.405 37.489 38.460 -0.944 0.000 0.987 148 Y HN -0.079 nan 8.280 nan 0.000 0.495 149 L N -0.722 120.257 121.223 -0.406 0.000 2.042 149 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 149 L C 2.837 179.544 176.870 -0.272 0.000 1.076 149 L CA 1.747 56.354 54.840 -0.388 0.000 0.749 149 L CB -1.026 40.943 42.059 -0.150 0.000 0.893 149 L HN 0.267 nan 8.230 nan 0.000 0.432 150 S N -0.284 115.320 115.700 -0.160 0.000 2.356 150 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 150 S C 2.107 176.646 174.600 -0.102 0.000 1.032 150 S CA 1.333 59.475 58.200 -0.096 0.000 1.005 150 S CB -0.116 63.065 63.200 -0.032 0.000 0.867 150 S HN 0.438 nan 8.310 nan 0.000 0.449 151 A N 1.148 123.898 122.820 -0.116 0.000 1.930 151 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 151 A C 2.217 179.734 177.584 -0.111 0.000 1.175 151 A CA 1.338 53.344 52.037 -0.052 0.000 0.627 151 A CB -0.574 18.464 19.000 0.063 0.000 0.815 151 A HN 0.588 nan 8.150 nan 0.000 0.443 152 R N 0.150 120.491 120.500 -0.264 0.000 2.090 152 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 152 R C 2.508 178.710 176.300 -0.164 0.000 1.110 152 R CA 1.637 57.582 56.100 -0.259 0.000 0.973 152 R CB -0.202 29.794 30.300 -0.506 0.000 0.869 152 R HN 0.654 nan 8.270 nan 0.000 0.440 153 S N -0.831 114.770 115.700 -0.166 0.000 2.423 153 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 153 S C 1.728 176.289 174.600 -0.066 0.000 1.014 153 S CA 1.500 59.636 58.200 -0.107 0.000 0.965 153 S CB -0.215 62.925 63.200 -0.100 0.000 0.785 153 S HN 0.277 nan 8.310 nan 0.000 0.495 154 T N 2.185 116.705 114.554 -0.057 0.000 2.708 154 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 154 T C 1.866 176.553 174.700 -0.022 0.000 1.037 154 T CA 1.443 63.524 62.100 -0.030 0.000 1.146 154 T CB -0.613 68.244 68.868 -0.017 0.000 0.865 154 T HN 0.287 nan 8.240 nan 0.000 0.435 155 V N 1.417 121.317 119.914 -0.023 0.000 2.427 155 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 155 V C 2.507 178.596 176.094 -0.010 0.000 1.051 155 V CA 1.605 63.900 62.300 -0.008 0.000 1.048 155 V CB -0.570 31.255 31.823 0.004 0.000 0.666 155 V HN 0.532 nan 8.190 nan 0.000 0.456 156 E N -0.128 120.056 120.200 -0.026 0.000 2.058 156 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 156 E C 1.968 178.556 176.600 -0.020 0.000 0.997 156 E CA 1.723 58.108 56.400 -0.025 0.000 0.801 156 E CB -0.205 29.468 29.700 -0.045 0.000 0.746 156 E HN 0.587 nan 8.360 nan 0.000 0.450 157 D N 0.487 120.874 120.400 -0.023 0.000 2.092 157 D HA -0.152 4.487 4.640 -0.000 0.000 0.193 157 D C 1.747 178.041 176.300 -0.010 0.000 0.994 157 D CA 1.252 55.242 54.000 -0.017 0.000 0.828 157 D CB -0.019 40.770 40.800 -0.018 0.000 0.963 157 D HN 0.025 nan 8.370 nan 0.000 0.450 158 K N -0.197 120.198 120.400 -0.007 0.000 2.103 158 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 158 K C 2.173 178.774 176.600 0.000 0.000 1.048 158 K CA 0.679 56.965 56.287 -0.002 0.000 0.930 158 K CB -0.117 32.383 32.500 0.001 0.000 0.716 158 K HN 0.201 nan 8.250 nan 0.000 0.444 159 L N 0.369 121.593 121.223 0.001 0.000 2.179 159 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 159 L C 2.105 178.975 176.870 0.000 0.000 1.096 159 L CA 0.768 55.611 54.840 0.005 0.000 0.779 159 L CB -0.106 41.961 42.059 0.012 0.000 0.922 159 L HN 0.154 nan 8.230 nan 0.000 0.443 160 L N -1.277 119.943 121.223 -0.005 0.000 2.200 160 L HA 0.278 4.618 4.340 -0.000 0.000 0.200 160 L C 1.160 178.026 176.870 -0.007 0.000 1.072 160 L CA 0.538 55.374 54.840 -0.008 0.000 0.787 160 L CB -0.560 41.492 42.059 -0.012 0.000 0.957 160 L HN 0.356 nan 8.230 nan 0.000 0.459 173 G N 0.743 109.542 108.800 -0.001 0.000 2.527 173 G HA2 0.497 4.457 3.960 -0.000 0.000 0.248 173 G HA3 0.497 4.457 3.960 -0.000 0.000 0.248 173 G C 0.682 175.584 174.900 0.002 0.000 1.231 173 G CA 0.521 45.621 45.100 0.000 0.000 0.838 173 G HN 1.244 nan 8.290 nan 0.000 0.570 174 S N -0.104 115.599 115.700 0.004 0.000 2.560 174 S HA 0.049 4.519 4.470 -0.000 0.000 0.284 174 S C 0.946 175.550 174.600 0.007 0.000 1.327 174 S CA -0.156 58.047 58.200 0.005 0.000 1.055 174 S CB 0.754 63.958 63.200 0.006 0.000 0.868 174 S HN 0.520 nan 8.310 nan 0.000 0.506 175 Q N 2.229 122.033 119.800 0.007 0.000 2.220 175 Q HA 0.162 4.502 4.340 -0.000 0.000 0.205 175 Q C 0.296 176.301 176.000 0.009 0.000 0.865 175 Q CA 0.047 55.855 55.803 0.007 0.000 0.960 175 Q CB 0.295 29.036 28.738 0.006 0.000 1.097 175 Q HN 0.620 nan 8.270 nan 0.000 0.493 176 S N 3.061 118.766 115.700 0.009 0.000 2.443 176 S HA 0.116 4.585 4.470 -0.000 0.000 0.284 176 S C -1.230 173.377 174.600 0.012 0.000 1.206 176 S CA -1.186 57.020 58.200 0.010 0.000 1.074 176 S CB 0.756 63.962 63.200 0.009 0.000 0.963 176 S HN 0.062 nan 8.310 nan 0.000 0.501 177 P HA -0.067 nan 4.420 nan 0.000 0.218 177 P C 1.253 178.560 177.300 0.012 0.000 1.148 177 P CA 1.012 64.120 63.100 0.013 0.000 0.822 177 P CB 0.001 31.707 31.700 0.010 0.000 0.784 178 S N -0.052 115.653 115.700 0.009 0.000 2.387 178 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 178 S C 1.867 176.472 174.600 0.009 0.000 1.026 178 S CA 0.567 58.770 58.200 0.006 0.000 0.972 178 S CB -1.051 62.152 63.200 0.004 0.000 0.814 178 S HN 0.067 nan 8.310 nan 0.000 0.477 179 L N 1.556 122.787 121.223 0.013 0.000 2.127 179 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 179 L C 1.953 178.839 176.870 0.026 0.000 1.089 179 L CA 1.311 56.162 54.840 0.017 0.000 0.757 179 L CB -0.554 41.515 42.059 0.016 0.000 0.899 179 L HN 0.253 nan 8.230 nan 0.000 0.434 180 L N -1.121 120.121 121.223 0.032 0.000 2.056 180 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 180 L C 2.250 179.145 176.870 0.042 0.000 1.078 180 L CA 1.687 56.560 54.840 0.056 0.000 0.749 180 L CB -0.473 41.621 42.059 0.059 0.000 0.901 180 L HN 0.256 nan 8.230 nan 0.000 0.433 181 L N -0.649 120.578 121.223 0.006 0.000 2.141 181 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 181 L C 2.522 179.355 176.870 -0.062 0.000 1.094 181 L CA 1.419 56.233 54.840 -0.043 0.000 0.763 181 L CB -0.485 41.555 42.059 -0.032 0.000 0.908 181 L HN 0.437 nan 8.230 nan 0.000 0.437 182 E N 0.470 120.660 120.200 -0.018 0.000 2.072 182 E HA -0.269 4.080 4.350 -0.000 0.000 0.191 182 E C 2.225 178.829 176.600 0.007 0.000 0.985 182 E CA 0.953 57.352 56.400 -0.002 0.000 0.801 182 E CB -0.004 29.706 29.700 0.017 0.000 0.750 182 E HN 0.290 nan 8.360 nan 0.000 0.452 183 L N 1.486 122.726 121.223 0.028 0.000 2.081 183 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 183 L C 2.493 179.376 176.870 0.020 0.000 1.080 183 L CA 2.031 56.919 54.840 0.079 0.000 0.754 183 L CB -0.408 41.752 42.059 0.167 0.000 0.893 183 L HN 0.048 nan 8.230 nan 0.000 0.433 184 R N -1.398 118.951 120.500 -0.252 0.000 2.090 184 R HA -0.183 4.157 4.340 -0.000 0.000 0.228 184 R C 2.322 178.455 176.300 -0.279 0.000 1.110 184 R CA 1.329 57.005 56.100 -0.706 0.000 0.973 184 R CB -0.231 29.444 30.300 -1.043 0.000 0.869 184 R HN 0.377 nan 8.270 nan 0.000 0.440 185 Q N 0.652 120.372 119.800 -0.133 0.000 2.123 185 Q HA -0.009 4.331 4.340 -0.000 0.000 0.199 185 Q C 1.851 177.899 176.000 0.079 0.000 0.966 185 Q CA 1.554 57.337 55.803 -0.034 0.000 0.845 185 Q CB -0.073 28.654 28.738 -0.018 0.000 0.907 185 Q HN 0.465 nan 8.270 nan 0.000 0.439 186 I N 0.514 121.164 120.570 0.133 0.000 2.208 186 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 186 I C 1.410 177.779 176.117 0.419 0.000 1.097 186 I CA 1.341 62.826 61.300 0.308 0.000 1.363 186 I CB -0.253 37.886 38.000 0.233 0.000 1.051 186 I HN 0.191 nan 8.210 nan 0.000 0.413 187 D N 0.911 121.483 120.400 0.286 0.000 2.117 187 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 187 D C 2.260 178.662 176.300 0.171 0.000 0.982 187 D CA 1.535 55.704 54.000 0.281 0.000 0.828 187 D CB -0.207 40.746 40.800 0.254 0.000 0.967 187 D HN 0.334 nan 8.370 nan 0.000 0.464 188 A N 1.188 124.055 122.820 0.080 0.000 1.858 188 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 188 A C 1.889 179.600 177.584 0.212 0.000 1.190 188 A CA 1.846 53.918 52.037 0.059 0.000 0.617 188 A CB -0.582 18.373 19.000 -0.074 0.000 0.827 188 A HN 0.024 nan 8.150 nan 0.000 0.443 189 D N -0.859 119.632 120.400 0.153 0.000 2.104 189 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 189 D C 1.558 177.847 176.300 -0.020 0.000 0.994 189 D CA 1.147 55.180 54.000 0.056 0.000 0.830 189 D CB -0.457 40.343 40.800 0.000 0.000 0.959 189 D HN 0.459 nan 8.370 nan 0.000 0.452 190 F N 0.131 120.098 119.950 0.028 0.000 2.269 190 F HA -0.098 4.428 4.527 -0.001 0.000 0.301 190 F C 2.340 178.079 175.800 -0.101 0.000 1.082 190 F CA 0.633 58.608 58.000 -0.042 0.000 1.360 190 F CB -0.106 38.842 39.000 -0.086 0.000 1.041 190 F HN -0.063 nan 8.300 nan 0.000 0.512 191 M N -1.031 118.626 119.600 0.096 0.000 2.236 191 M HA -0.080 4.400 4.480 -0.000 0.000 0.266 191 M C 2.306 178.584 176.300 -0.037 0.000 1.070 191 M CA 1.085 56.406 55.300 0.034 0.000 1.137 191 M CB -1.233 31.429 32.600 0.103 0.000 1.378 191 M HN 0.248 nan 8.290 nan 0.000 0.426 192 L N 0.978 122.177 121.223 -0.041 0.000 2.017 192 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 192 L C 2.231 178.994 176.870 -0.178 0.000 1.073 192 L CA 1.933 56.660 54.840 -0.187 0.000 0.745 192 L CB -0.576 41.373 42.059 -0.184 0.000 0.894 192 L HN 0.169 nan 8.230 nan 0.000 0.432 193 K N -0.969 119.324 120.400 -0.178 0.000 2.152 193 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 193 K C 1.911 178.370 176.600 -0.235 0.000 1.048 193 K CA 1.580 57.740 56.287 -0.212 0.000 0.933 193 K CB -0.309 32.013 32.500 -0.296 0.000 0.721 193 K HN 0.307 nan 8.250 nan 0.000 0.447 194 V N 1.659 121.422 119.914 -0.251 0.000 2.379 194 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 194 V C 1.934 177.834 176.094 -0.323 0.000 1.044 194 V CA 1.637 63.695 62.300 -0.403 0.000 1.036 194 V CB -0.394 31.214 31.823 -0.358 0.000 0.664 194 V HN 0.327 nan 8.190 nan 0.000 0.453 195 E N 0.356 120.430 120.200 -0.211 0.000 2.058 195 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 195 E C 2.252 178.770 176.600 -0.138 0.000 0.997 195 E CA 1.424 57.727 56.400 -0.161 0.000 0.801 195 E CB -0.262 29.345 29.700 -0.154 0.000 0.746 195 E HN 0.491 nan 8.360 nan 0.000 0.450 196 L N 0.684 121.823 121.223 -0.142 0.000 1.994 196 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 196 L C 2.693 179.526 176.870 -0.063 0.000 1.071 196 L CA 1.110 55.890 54.840 -0.100 0.000 0.745 196 L CB -0.614 41.378 42.059 -0.111 0.000 0.892 196 L HN 0.150 nan 8.230 nan 0.000 0.431 197 A N 0.326 123.082 122.820 -0.108 0.000 1.933 197 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 197 A C 2.439 180.023 177.584 -0.001 0.000 1.175 197 A CA 2.368 54.381 52.037 -0.039 0.000 0.628 197 A CB -0.991 17.933 19.000 -0.126 0.000 0.814 197 A HN 0.568 nan 8.150 nan 0.000 0.444 198 T N -3.006 111.492 114.554 -0.094 0.000 2.777 198 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 198 T C 1.845 176.544 174.700 -0.002 0.000 1.040 198 T CA 1.942 64.033 62.100 -0.015 0.000 1.141 198 T CB -1.175 67.664 68.868 -0.049 0.000 0.868 198 T HN 0.344 nan 8.240 nan 0.000 0.444 199 T N 1.158 115.706 114.554 -0.010 0.000 2.597 199 T HA -0.227 4.122 4.350 -0.000 0.000 0.267 199 T C 1.802 176.533 174.700 0.052 0.000 1.053 199 T CA 2.072 64.178 62.100 0.010 0.000 1.165 199 T CB -0.744 68.126 68.868 0.003 0.000 0.863 199 T HN 0.635 nan 8.240 nan 0.000 0.427 200 H N 0.845 119.894 119.070 -0.035 0.000 2.353 200 H HA 0.038 4.593 4.556 -0.000 0.000 0.300 200 H C 2.062 177.375 175.328 -0.024 0.000 1.090 200 H CA 1.193 57.226 56.048 -0.026 0.000 1.327 200 H CB -0.746 29.002 29.762 -0.023 0.000 1.383 200 H HN 0.191 nan 8.280 nan 0.000 0.508 201 L N 0.060 121.209 121.223 -0.124 0.000 2.079 201 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 201 L C 2.273 179.030 176.870 -0.188 0.000 1.081 201 L CA 1.864 56.589 54.840 -0.192 0.000 0.752 201 L CB -0.765 41.255 42.059 -0.065 0.000 0.896 201 L HN 0.243 nan 8.230 nan 0.000 0.433 202 S N -1.295 114.339 115.700 -0.110 0.000 2.348 202 S HA -0.194 4.276 4.470 -0.000 0.000 0.221 202 S C 1.816 176.364 174.600 -0.086 0.000 1.033 202 S CA 1.723 59.869 58.200 -0.091 0.000 1.010 202 S CB -0.790 62.384 63.200 -0.045 0.000 0.891 202 S HN 0.563 nan 8.310 nan 0.000 0.442 203 T N 3.018 117.533 114.554 -0.065 0.000 2.635 203 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 203 T C 1.892 176.541 174.700 -0.085 0.000 1.040 203 T CA 1.401 63.476 62.100 -0.042 0.000 1.156 203 T CB -0.368 68.510 68.868 0.017 0.000 0.863 203 T HN 0.184 nan 8.240 nan 0.000 0.430 204 M N 0.681 120.169 119.600 -0.188 0.000 2.108 204 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 204 M C 2.518 178.733 176.300 -0.142 0.000 1.066 204 M CA 1.204 56.393 55.300 -0.185 0.000 1.107 204 M CB -1.350 31.072 32.600 -0.296 0.000 1.356 204 M HN 0.151 nan 8.290 nan 0.000 0.406 205 V N 0.098 119.891 119.914 -0.202 0.000 2.343 205 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 205 V C 2.492 178.570 176.094 -0.027 0.000 1.051 205 V CA 1.560 63.729 62.300 -0.219 0.000 1.036 205 V CB -0.679 30.926 31.823 -0.362 0.000 0.654 205 V HN 0.444 nan 8.190 nan 0.000 0.451 206 R N 0.218 120.707 120.500 -0.018 0.000 2.081 206 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 206 R C 2.473 178.811 176.300 0.063 0.000 1.131 206 R CA 1.449 57.570 56.100 0.036 0.000 0.960 206 R CB -0.675 29.637 30.300 0.020 0.000 0.856 206 R HN 0.533 nan 8.270 nan 0.000 0.436 207 A N 0.945 123.790 122.820 0.042 0.000 1.883 207 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 207 A C 2.393 180.038 177.584 0.101 0.000 1.186 207 A CA 1.617 53.689 52.037 0.059 0.000 0.624 207 A CB -0.610 18.412 19.000 0.036 0.000 0.822 207 A HN 0.123 nan 8.150 nan 0.000 0.444 208 V N 0.006 119.994 119.914 0.123 0.000 2.515 208 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 208 V C 2.379 178.625 176.094 0.253 0.000 1.058 208 V CA 1.776 64.200 62.300 0.206 0.000 1.064 208 V CB -0.721 31.274 31.823 0.287 0.000 0.675 208 V HN 0.554 nan 8.190 nan 0.000 0.461 209 I N 0.805 121.518 120.570 0.238 0.000 2.127 209 I HA -0.306 3.863 4.170 -0.000 0.000 0.241 209 I C 2.452 178.699 176.117 0.217 0.000 1.075 209 I CA 2.337 63.767 61.300 0.218 0.000 1.334 209 I CB -0.518 37.587 38.000 0.174 0.000 1.040 209 I HN 0.421 nan 8.210 nan 0.000 0.405 210 N N 0.996 119.797 118.700 0.168 0.000 2.058 210 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 210 N C 1.852 177.458 175.510 0.160 0.000 1.037 210 N CA 1.922 55.060 53.050 0.147 0.000 0.848 210 N CB -0.247 38.303 38.487 0.105 0.000 1.021 210 N HN 0.313 nan 8.380 nan 0.000 0.422 211 A N -0.746 122.166 122.820 0.154 0.000 1.917 211 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 211 A C 2.254 179.946 177.584 0.179 0.000 1.182 211 A CA 1.638 53.760 52.037 0.141 0.000 0.633 211 A CB -1.338 17.742 19.000 0.133 0.000 0.819 211 A HN 0.636 nan 8.150 nan 0.000 0.448 212 Y N 0.240 120.614 120.300 0.123 0.000 2.109 212 Y HA -0.122 4.428 4.550 -0.000 0.000 0.285 212 Y C 2.064 178.087 175.900 0.205 0.000 1.131 212 Y CA 1.977 60.164 58.100 0.145 0.000 1.121 212 Y CB -0.287 38.245 38.460 0.120 0.000 0.987 212 Y HN 0.202 nan 8.280 nan 0.000 0.495 213 L N -0.279 121.174 121.223 0.382 0.000 2.131 213 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 213 L C 2.319 179.356 176.870 0.278 0.000 1.092 213 L CA 1.079 56.128 54.840 0.349 0.000 0.759 213 L CB -0.583 41.656 42.059 0.300 0.000 0.903 213 L HN 0.330 nan 8.230 nan 0.000 0.435 214 L N -0.440 120.879 121.223 0.160 0.000 2.201 214 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 214 L C 1.449 178.312 176.870 -0.011 0.000 1.105 214 L CA 0.883 55.769 54.840 0.077 0.000 0.775 214 L CB -0.293 41.799 42.059 0.055 0.000 0.913 214 L HN 0.392 nan 8.230 nan 0.000 0.440 215 N N -1.002 117.675 118.700 -0.038 0.000 2.177 215 N HA -0.018 4.722 4.740 -0.000 0.000 0.218 215 N C 1.402 176.773 175.510 -0.231 0.000 1.182 215 N CA -0.004 52.967 53.050 -0.132 0.000 0.882 215 N CB 0.369 38.810 38.487 -0.076 0.000 1.052 215 N HN 0.518 nan 8.380 nan 0.000 0.519 216 W N 1.640 122.726 121.300 -0.357 0.000 2.425 216 W HA 0.061 4.720 4.660 -0.001 0.000 0.277 216 W C 1.012 177.363 176.519 -0.280 0.000 1.231 216 W CA 0.278 57.313 57.345 -0.516 0.000 1.248 216 W CB -0.472 28.584 29.460 -0.674 0.000 1.117 216 W HN -0.077 nan 8.180 nan 0.000 0.568 217 K N 0.833 120.647 120.400 -0.978 0.000 2.025 217 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 217 K C 2.207 178.562 176.600 -0.408 0.000 1.049 217 K CA 1.317 57.050 56.287 -0.924 0.000 0.933 217 K CB -0.164 31.721 32.500 -1.025 0.000 0.714 217 K HN -0.143 nan 8.250 nan 0.000 0.438 218 K N 1.049 121.256 120.400 -0.322 0.000 2.217 218 K HA -0.026 4.293 4.320 -0.000 0.000 0.202 218 K C 2.045 178.561 176.600 -0.139 0.000 1.051 218 K CA 0.738 56.909 56.287 -0.195 0.000 0.952 218 K CB -0.120 32.284 32.500 -0.161 0.000 0.736 218 K HN 0.192 nan 8.250 nan 0.000 0.453 219 L N 0.567 121.711 121.223 -0.132 0.000 2.083 219 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 219 L C 2.092 178.946 176.870 -0.026 0.000 1.083 219 L CA 0.828 55.626 54.840 -0.070 0.000 0.752 219 L CB -0.371 41.651 42.059 -0.061 0.000 0.899 219 L HN 0.073 nan 8.230 nan 0.000 0.433 220 I N -1.293 119.271 120.570 -0.009 0.000 2.385 220 I HA -0.053 4.117 4.170 -0.000 0.000 0.244 220 I C 0.864 176.972 176.117 -0.014 0.000 1.089 220 I CA 0.924 62.240 61.300 0.028 0.000 1.410 220 I CB -0.655 37.406 38.000 0.102 0.000 1.117 220 I HN 0.238 nan 8.210 nan 0.000 0.429 221 Q N 2.350 122.116 119.800 -0.057 0.000 2.560 221 Q HA 0.280 4.619 4.340 -0.000 0.000 0.238 221 Q C -1.881 174.068 176.000 -0.084 0.000 1.079 221 Q CA -1.786 53.978 55.803 -0.064 0.000 0.866 221 Q CB 1.244 29.939 28.738 -0.073 0.000 1.153 221 Q HN 0.267 nan 8.270 nan 0.000 0.530 222 P HA 0.007 nan 4.420 nan 0.000 0.241 222 P C -0.218 177.041 177.300 -0.068 0.000 1.191 222 P CA 0.391 63.443 63.100 -0.079 0.000 0.771 222 P CB 0.815 32.468 31.700 -0.079 0.000 0.929 223 R N -0.263 120.202 120.500 -0.059 0.000 2.533 223 R HA 0.505 4.845 4.340 -0.000 0.000 0.288 223 R C -0.137 176.136 176.300 -0.046 0.000 1.039 223 R CA -0.263 55.807 56.100 -0.049 0.000 0.909 223 R CB 2.090 32.365 30.300 -0.043 0.000 1.195 223 R HN 0.002 nan 8.270 nan 0.000 0.438 224 T N -1.409 113.121 114.554 -0.041 0.000 2.696 224 T HA 0.908 5.258 4.350 -0.000 0.000 0.291 224 T C 0.050 174.738 174.700 -0.020 0.000 1.095 224 T CA -0.597 61.482 62.100 -0.035 0.000 1.026 224 T CB 2.184 71.027 68.868 -0.042 0.000 1.390 224 T HN 0.843 nan 8.240 nan 0.000 0.513 225 G N 0.358 109.150 108.800 -0.012 0.000 2.640 225 G HA2 0.337 4.296 3.960 -0.000 0.000 0.686 225 G HA3 0.337 4.296 3.960 -0.000 0.000 0.686 225 G C -0.447 174.446 174.900 -0.011 0.000 1.229 225 G CA -0.426 44.681 45.100 0.012 0.000 0.796 225 G HN 1.052 nan 8.290 nan 0.000 0.654 226 T N 0.356 114.896 114.554 -0.023 0.000 2.814 226 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 226 T C -0.060 174.628 174.700 -0.021 0.000 0.998 226 T CA -0.391 61.635 62.100 -0.122 0.000 0.935 226 T CB 0.975 69.551 68.868 -0.486 0.000 1.167 226 T HN 0.466 nan 8.240 nan 0.000 0.545 227 D N 0.263 120.648 120.400 -0.026 0.000 2.772 227 D HA 0.161 4.801 4.640 -0.000 0.000 0.273 227 D C 0.805 177.221 176.300 0.193 0.000 1.233 227 D CA -0.276 53.825 54.000 0.168 0.000 0.984 227 D CB 0.136 40.951 40.800 0.025 0.000 1.000 227 D HN 0.474 nan 8.370 nan 0.000 0.514 228 H N 0.622 119.784 119.070 0.154 0.000 2.389 228 H HA 0.030 4.585 4.556 -0.000 0.000 0.299 228 H C 1.939 177.290 175.328 0.037 0.000 1.081 228 H CA 0.906 56.999 56.048 0.075 0.000 1.345 228 H CB 0.466 30.248 29.762 0.033 0.000 1.393 228 H HN 0.321 nan 8.280 nan 0.000 0.520 229 M N -0.042 119.627 119.600 0.116 0.000 2.374 229 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 229 M C -0.111 175.961 176.300 -0.380 0.000 1.067 229 M CA 1.028 56.191 55.300 -0.228 0.000 1.103 229 M CB -0.019 32.273 32.600 -0.515 0.000 1.402 229 M HN -0.049 nan 8.290 nan 0.000 0.444 230 F N -0.938 119.029 119.950 0.028 0.000 2.469 230 F HA 0.508 5.035 4.527 -0.000 0.000 0.332 230 F C 0.324 176.130 175.800 0.009 0.000 1.103 230 F CA -0.647 57.361 58.000 0.012 0.000 0.979 230 F CB 1.584 40.585 39.000 0.002 0.000 1.137 230 F HN -0.239 nan 8.300 nan 0.000 0.463 231 S N 0.000 115.804 115.700 0.174 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.267 58.200 0.111 0.000 1.107 231 S CB 0.000 63.242 63.200 0.069 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517