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 2qam_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 0.394 120.947 120.570 -0.028 0.000 3.156 2 I HA 0.943 5.113 4.170 0.000 0.000 0.306 2 I C 0.407 176.416 176.117 -0.180 0.000 1.048 2 I CA 0.315 61.565 61.300 -0.084 0.000 1.207 2 I CB 0.399 38.268 38.000 -0.219 0.000 1.456 2 I HN 0.772 nan 8.210 nan 0.000 0.616 3 G N 1.624 110.136 108.800 -0.480 0.000 3.108 3 G HA2 0.735 4.695 3.960 0.000 0.000 0.268 3 G HA3 0.735 4.695 3.960 0.000 0.000 0.268 3 G C -1.245 173.181 174.900 -0.790 0.000 1.361 3 G CA -0.766 44.209 45.100 -0.209 0.000 1.047 3 G HN 0.492 nan 8.290 nan 0.000 0.540 4 L N -0.234 120.946 121.223 -0.071 0.000 2.354 4 L HA 0.519 4.859 4.340 0.000 0.000 0.264 4 L C -0.221 176.743 176.870 0.156 0.000 1.008 4 L CA -0.971 53.826 54.840 -0.073 0.000 0.819 4 L CB 1.639 43.645 42.059 -0.090 0.000 1.339 4 L HN 0.232 nan 8.230 nan 0.000 0.420 5 V N 1.644 121.597 119.914 0.064 0.000 2.385 5 V HA 0.666 4.786 4.120 0.000 0.000 0.269 5 V C 0.766 176.768 176.094 -0.153 0.000 1.043 5 V CA -0.208 61.993 62.300 -0.165 0.000 0.906 5 V CB 0.913 32.404 31.823 -0.554 0.000 0.995 5 V HN 0.959 nan 8.190 nan 0.000 0.467 6 G N 3.963 112.685 108.800 -0.129 0.000 2.938 6 G HA2 0.665 4.625 3.960 0.000 0.000 0.258 6 G HA3 0.665 4.625 3.960 0.000 0.000 0.258 6 G C -0.868 173.973 174.900 -0.097 0.000 1.356 6 G CA -0.678 44.376 45.100 -0.077 0.000 1.052 6 G HN 0.585 nan 8.290 nan 0.000 0.550 7 K N 0.397 120.767 120.400 -0.050 0.000 2.601 7 K HA 0.278 4.598 4.320 0.000 0.000 0.249 7 K C -0.479 176.108 176.600 -0.021 0.000 0.966 7 K CA -0.648 55.618 56.287 -0.035 0.000 0.827 7 K CB 1.605 34.096 32.500 -0.014 0.000 1.178 7 K HN 0.467 nan 8.250 nan 0.000 0.437 8 K N 2.555 122.942 120.400 -0.023 0.000 2.469 8 K HA 0.083 4.403 4.320 0.000 0.000 0.274 8 K C -0.337 176.258 176.600 -0.008 0.000 0.983 8 K CA 0.325 56.602 56.287 -0.017 0.000 0.974 8 K CB 0.749 33.238 32.500 -0.018 0.000 0.913 8 K HN 0.374 nan 8.250 nan 0.000 0.493 9 V N 2.854 122.765 119.914 -0.006 0.000 5.865 9 V HA 0.141 4.261 4.120 0.000 0.000 0.766 9 V C -0.284 175.810 176.094 -0.001 0.000 2.169 9 V CA 0.260 62.559 62.300 -0.001 0.000 4.009 9 V CB -0.303 31.522 31.823 0.003 0.000 0.139 9 V HN 0.975 nan 8.190 nan 0.000 0.595 10 G N 0.254 109.052 108.800 -0.004 0.000 3.194 10 G HA2 0.715 4.675 3.960 0.000 0.000 0.160 10 G HA3 0.715 4.675 3.960 0.000 0.000 0.160 10 G C 0.107 175.005 174.900 -0.003 0.000 1.267 10 G CA -0.437 44.661 45.100 -0.004 0.000 0.962 10 G HN 0.739 nan 8.290 nan 0.000 0.612 11 M N 0.150 119.747 119.600 -0.006 0.000 4.017 11 M HA -0.079 4.401 4.480 0.000 0.000 0.157 11 M C -0.750 175.551 176.300 0.001 0.000 1.527 11 M CA 0.223 55.519 55.300 -0.007 0.000 1.088 11 M CB -2.380 30.217 32.600 -0.006 0.000 1.344 11 M HN 0.708 nan 8.290 nan 0.000 0.227 12 T N 2.042 116.596 114.554 0.000 0.000 2.893 12 T HA 0.517 4.867 4.350 0.000 0.000 0.337 12 T C 0.070 174.774 174.700 0.006 0.000 1.587 12 T CA -1.098 61.011 62.100 0.015 0.000 1.066 12 T CB 2.185 71.068 68.868 0.026 0.000 1.414 12 T HN 0.581 nan 8.240 nan 0.000 0.488 13 R N 0.867 121.383 120.500 0.025 0.000 2.668 13 R HA 0.745 5.085 4.340 0.000 0.000 0.268 13 R C 0.101 176.426 176.300 0.042 0.000 1.232 13 R CA -0.597 55.489 56.100 -0.022 0.000 1.166 13 R CB 0.414 30.695 30.300 -0.032 0.000 1.179 13 R HN 0.582 nan 8.270 nan 0.000 0.606 14 I N 1.196 121.772 120.570 0.010 0.000 2.686 14 I HA 0.102 4.272 4.170 0.000 0.000 0.287 14 I C -1.149 175.032 176.117 0.106 0.000 1.745 14 I CA -0.464 60.900 61.300 0.106 0.000 0.782 14 I CB 0.111 38.135 38.000 0.039 0.000 1.774 14 I HN 0.349 nan 8.210 nan 0.000 0.517 15 F N 1.943 121.892 119.950 -0.002 0.000 2.657 15 F HA 0.073 4.600 4.527 -0.000 0.000 0.354 15 F C 1.325 177.124 175.800 -0.002 0.000 1.148 15 F CA 1.002 59.001 58.000 -0.002 0.000 1.368 15 F CB 0.089 39.088 39.000 -0.001 0.000 1.036 15 F HN 0.196 nan 8.300 nan 0.000 0.619 16 T N 1.043 115.692 114.554 0.158 0.000 2.940 16 T HA 0.317 4.667 4.350 0.000 0.000 0.288 16 T C 0.662 175.415 174.700 0.088 0.000 1.033 16 T CA -0.732 61.423 62.100 0.090 0.000 1.033 16 T CB 1.605 70.498 68.868 0.041 0.000 1.079 16 T HN 0.505 nan 8.240 nan 0.000 0.496 17 E N 0.455 120.689 120.200 0.058 0.000 2.515 17 E HA -0.091 4.259 4.350 0.000 0.000 0.201 17 E C 0.685 177.308 176.600 0.039 0.000 1.071 17 E CA 0.827 57.254 56.400 0.044 0.000 0.880 17 E CB -0.430 29.287 29.700 0.030 0.000 0.828 17 E HN 0.715 nan 8.360 nan 0.000 0.540 18 D N -0.601 119.823 120.400 0.040 0.000 2.338 18 D HA 0.159 4.799 4.640 0.000 0.000 0.208 18 D C 1.362 177.686 176.300 0.039 0.000 0.997 18 D CA 0.493 54.512 54.000 0.031 0.000 0.880 18 D CB 0.079 40.891 40.800 0.020 0.000 0.980 18 D HN 0.220 nan 8.370 nan 0.000 0.509 19 G N -0.579 108.257 108.800 0.060 0.000 2.147 19 G HA2 -0.077 3.883 3.960 0.000 0.000 0.128 19 G HA3 -0.077 3.883 3.960 0.000 0.000 0.128 19 G C -0.365 174.571 174.900 0.059 0.000 1.026 19 G CA -0.075 45.071 45.100 0.077 0.000 0.693 19 G HN 0.320 nan 8.290 nan 0.000 0.499 20 V N 0.577 120.508 119.914 0.029 0.000 2.628 20 V HA 0.799 4.919 4.120 0.000 0.000 0.306 20 V C 0.449 176.458 176.094 -0.141 0.000 1.045 20 V CA -0.218 62.058 62.300 -0.041 0.000 0.905 20 V CB 1.902 33.702 31.823 -0.038 0.000 0.997 20 V HN 0.435 nan 8.190 nan 0.000 0.436 21 S N 4.840 120.370 115.700 -0.282 0.000 2.422 21 S HA 0.621 5.091 4.470 0.000 0.000 0.308 21 S C -0.578 173.839 174.600 -0.305 0.000 1.097 21 S CA -0.515 57.356 58.200 -0.549 0.000 1.099 21 S CB 0.051 62.781 63.200 -0.783 0.000 0.976 21 S HN 0.510 nan 8.310 nan 0.000 0.471 22 I N 7.281 127.708 120.570 -0.239 0.000 2.312 22 I HA 0.341 4.511 4.170 0.000 0.000 0.290 22 I C -2.115 173.931 176.117 -0.118 0.000 1.008 22 I CA -2.442 58.776 61.300 -0.137 0.000 1.226 22 I CB 1.680 39.631 38.000 -0.082 0.000 1.371 22 I HN 0.426 nan 8.210 nan 0.000 0.468 23 P HA 0.264 nan 4.420 nan 0.000 0.273 23 P C -0.969 176.300 177.300 -0.052 0.000 1.250 23 P CA -0.249 62.808 63.100 -0.072 0.000 0.793 23 P CB 0.961 32.623 31.700 -0.062 0.000 1.011 24 V N -0.387 119.504 119.914 -0.039 0.000 2.901 24 V HA 0.189 4.309 4.120 0.000 0.000 0.257 24 V C -1.478 174.602 176.094 -0.024 0.000 1.709 24 V CA -0.347 61.934 62.300 -0.031 0.000 0.926 24 V CB 1.613 33.420 31.823 -0.026 0.000 1.291 24 V HN 0.481 nan 8.190 nan 0.000 0.460 25 T N 5.950 120.488 114.554 -0.026 0.000 2.767 25 T HA 0.487 4.837 4.350 0.000 0.000 0.288 25 T C -0.106 174.582 174.700 -0.019 0.000 0.963 25 T CA -0.246 61.840 62.100 -0.022 0.000 1.019 25 T CB 1.303 70.154 68.868 -0.028 0.000 0.923 25 T HN 0.776 nan 8.240 nan 0.000 0.468 26 V N 5.925 125.832 119.914 -0.011 0.000 2.313 26 V HA 0.223 4.343 4.120 0.000 0.000 0.252 26 V C 0.484 176.574 176.094 -0.007 0.000 1.112 26 V CA -0.459 61.838 62.300 -0.006 0.000 0.984 26 V CB -1.042 30.782 31.823 0.001 0.000 1.157 26 V HN 0.761 nan 8.190 nan 0.000 0.493 27 I N 3.383 123.947 120.570 -0.010 0.000 2.519 27 I HA 0.322 4.492 4.170 0.000 0.000 0.287 27 I C 0.584 176.703 176.117 0.004 0.000 1.047 27 I CA 0.078 61.373 61.300 -0.009 0.000 1.381 27 I CB 0.872 38.862 38.000 -0.017 0.000 1.417 27 I HN 0.551 nan 8.210 nan 0.000 0.540 28 E N 6.190 126.392 120.200 0.002 0.000 2.145 28 E HA 0.375 4.725 4.350 0.000 0.000 0.262 28 E C -1.660 174.945 176.600 0.009 0.000 0.883 28 E CA -0.538 55.867 56.400 0.009 0.000 0.748 28 E CB 1.688 31.393 29.700 0.008 0.000 1.140 28 E HN 0.392 nan 8.360 nan 0.000 0.417 29 V N 5.842 125.768 119.914 0.020 0.000 2.275 29 V HA 0.129 4.249 4.120 0.000 0.000 0.272 29 V C -0.105 175.997 176.094 0.012 0.000 1.028 29 V CA -0.607 61.703 62.300 0.017 0.000 0.810 29 V CB 0.885 32.730 31.823 0.037 0.000 1.043 29 V HN 0.644 nan 8.190 nan 0.000 0.453 30 E N 4.567 124.776 120.200 0.015 0.000 2.127 30 E HA 0.656 5.006 4.350 0.000 0.000 0.262 30 E C 0.361 176.976 176.600 0.025 0.000 1.144 30 E CA -0.043 56.369 56.400 0.021 0.000 1.144 30 E CB 0.688 30.406 29.700 0.029 0.000 1.297 30 E HN 0.882 nan 8.360 nan 0.000 0.469 31 A N 2.751 125.576 122.820 0.009 0.000 2.459 31 A HA -0.211 4.109 4.320 0.000 0.000 0.685 31 A C -0.487 177.111 177.584 0.023 0.000 0.157 31 A CA 0.065 52.106 52.037 0.007 0.000 0.058 31 A CB -0.775 18.239 19.000 0.023 0.000 3.969 31 A HN 0.673 nan 8.150 nan 0.000 0.548 32 N N 0.035 118.742 118.700 0.011 0.000 2.672 32 N HA 0.310 5.050 4.740 0.000 0.000 0.295 32 N C -0.304 175.236 175.510 0.051 0.000 1.924 32 N CA 0.063 53.139 53.050 0.044 0.000 0.851 32 N CB 0.824 39.309 38.487 -0.004 0.000 1.281 32 N HN 0.795 nan 8.380 nan 0.000 0.494 33 R N -0.469 120.071 120.500 0.066 0.000 2.549 33 R HA 0.040 4.380 4.340 0.000 0.000 0.336 33 R C 0.224 176.564 176.300 0.068 0.000 0.891 33 R CA -0.328 55.809 56.100 0.062 0.000 1.102 33 R CB -0.022 30.325 30.300 0.078 0.000 0.899 33 R HN 0.027 nan 8.270 nan 0.000 0.407 34 V N 4.972 124.915 119.914 0.048 0.000 2.452 34 V HA -0.063 4.057 4.120 0.000 0.000 0.286 34 V C 1.224 177.338 176.094 0.032 0.000 0.995 34 V CA 0.982 63.313 62.300 0.051 0.000 1.116 34 V CB 0.460 32.303 31.823 0.033 0.000 0.954 34 V HN 1.038 nan 8.190 nan 0.000 0.473 35 T N 3.036 117.602 114.554 0.019 0.000 3.088 35 T HA 0.134 4.484 4.350 0.000 0.000 0.259 35 T C 0.542 175.233 174.700 -0.015 0.000 1.122 35 T CA 0.910 62.988 62.100 -0.038 0.000 1.095 35 T CB -0.109 68.672 68.868 -0.145 0.000 0.930 35 T HN 0.960 nan 8.240 nan 0.000 0.508 36 Q N -0.233 119.576 119.800 0.016 0.000 2.776 36 Q HA 0.410 4.750 4.340 0.000 0.000 0.248 36 Q C -2.469 173.540 176.000 0.015 0.000 0.990 36 Q CA -0.600 55.203 55.803 0.000 0.000 0.953 36 Q CB 1.506 30.259 28.738 0.025 0.000 1.801 36 Q HN 0.113 nan 8.270 nan 0.000 0.448 37 V N 2.986 122.894 119.914 -0.010 0.000 2.630 37 V HA 0.570 4.690 4.120 0.000 0.000 0.305 37 V C -0.636 175.418 176.094 -0.067 0.000 1.046 37 V CA -0.589 61.699 62.300 -0.020 0.000 0.934 37 V CB 1.865 33.678 31.823 -0.015 0.000 1.003 37 V HN 0.621 nan 8.190 nan 0.000 0.451 38 K N 2.624 122.950 120.400 -0.123 0.000 2.394 38 K HA 0.476 4.796 4.320 0.000 0.000 0.260 38 K C -1.066 175.366 176.600 -0.280 0.000 0.967 38 K CA -0.675 55.453 56.287 -0.265 0.000 0.855 38 K CB 2.117 34.310 32.500 -0.512 0.000 1.101 38 K HN 0.764 nan 8.250 nan 0.000 0.433 39 D N 2.166 122.440 120.400 -0.210 0.000 2.294 39 D HA 0.131 4.771 4.640 0.000 0.000 0.250 39 D C 0.891 177.098 176.300 -0.154 0.000 1.058 39 D CA -0.709 53.205 54.000 -0.144 0.000 0.950 39 D CB 1.074 41.825 40.800 -0.081 0.000 1.158 39 D HN 0.316 nan 8.370 nan 0.000 0.453 40 L N 1.290 122.464 121.223 -0.082 0.000 2.418 40 L HA 0.352 4.692 4.340 0.000 0.000 0.218 40 L C 1.761 178.622 176.870 -0.015 0.000 1.125 40 L CA 1.198 56.019 54.840 -0.032 0.000 0.835 40 L CB -1.286 40.778 42.059 0.008 0.000 0.953 40 L HN 0.381 nan 8.230 nan 0.000 0.454 41 A N -0.371 122.434 122.820 -0.024 0.000 2.095 41 A HA 0.072 4.392 4.320 0.000 0.000 0.212 41 A C 2.071 179.645 177.584 -0.018 0.000 1.162 41 A CA 0.869 52.898 52.037 -0.013 0.000 0.753 41 A CB -0.490 18.503 19.000 -0.011 0.000 0.840 41 A HN 0.487 nan 8.150 nan 0.000 0.468 42 N N -0.563 118.115 118.700 -0.036 0.000 2.499 42 N HA 0.025 4.765 4.740 0.000 0.000 0.182 42 N C 0.787 176.274 175.510 -0.039 0.000 1.034 42 N CA 1.566 54.594 53.050 -0.037 0.000 0.882 42 N CB 0.266 38.724 38.487 -0.048 0.000 1.125 42 N HN 0.405 nan 8.380 nan 0.000 0.436 43 D N -2.174 118.181 120.400 -0.075 0.000 3.032 43 D HA 0.409 5.049 4.640 0.000 0.000 0.280 43 D C 1.061 177.373 176.300 0.020 0.000 1.381 43 D CA 0.973 54.932 54.000 -0.067 0.000 1.068 43 D CB 0.032 40.677 40.800 -0.259 0.000 1.148 43 D HN 0.248 nan 8.370 nan 0.000 0.401 44 G N -1.528 107.273 108.800 0.002 0.000 4.080 44 G HA2 0.038 3.998 3.960 0.000 0.000 0.219 44 G HA3 0.038 3.998 3.960 0.000 0.000 0.219 44 G C -0.420 174.627 174.900 0.244 0.000 0.843 44 G CA -0.013 45.177 45.100 0.150 0.000 0.856 44 G HN 0.294 nan 8.290 nan 0.000 0.616 45 Y N -0.736 119.573 120.300 0.014 0.000 3.071 45 Y HA 0.878 5.428 4.550 0.000 0.000 0.301 45 Y C -0.432 175.480 175.900 0.020 0.000 1.657 45 Y CA -2.303 55.807 58.100 0.017 0.000 1.078 45 Y CB 0.607 39.078 38.460 0.017 0.000 1.465 45 Y HN -0.102 nan 8.280 nan 0.000 0.496 46 R N 1.197 121.787 120.500 0.150 0.000 2.352 46 R HA 0.826 5.166 4.340 0.000 0.000 0.304 46 R C -1.194 175.186 176.300 0.133 0.000 1.104 46 R CA -0.481 55.649 56.100 0.049 0.000 0.991 46 R CB 1.212 31.550 30.300 0.064 0.000 1.140 46 R HN 0.952 nan 8.270 nan 0.000 0.540 47 A N 2.788 125.639 122.820 0.053 0.000 2.524 47 A HA 0.792 5.112 4.320 0.000 0.000 0.286 47 A C -1.134 176.508 177.584 0.097 0.000 1.203 47 A CA -0.767 51.365 52.037 0.159 0.000 0.736 47 A CB 1.950 21.150 19.000 0.333 0.000 1.322 47 A HN 0.648 nan 8.150 nan 0.000 0.424 48 I N 0.480 121.149 120.570 0.165 0.000 2.576 48 I HA 0.264 4.434 4.170 0.000 0.000 0.279 48 I C -0.465 175.776 176.117 0.207 0.000 1.114 48 I CA -0.113 61.271 61.300 0.140 0.000 1.076 48 I CB 1.105 39.168 38.000 0.105 0.000 1.212 48 I HN 0.837 nan 8.210 nan 0.000 0.472 49 Q N 6.150 126.039 119.800 0.147 0.000 2.332 49 Q HA 0.459 4.799 4.340 0.000 0.000 0.263 49 Q C -0.960 175.135 176.000 0.158 0.000 0.979 49 Q CA -0.121 55.770 55.803 0.146 0.000 0.885 49 Q CB 1.386 30.167 28.738 0.072 0.000 1.218 49 Q HN 0.632 nan 8.270 nan 0.000 0.405 50 V N 0.516 120.574 119.914 0.241 0.000 3.105 50 V HA 0.833 4.953 4.120 0.000 0.000 0.311 50 V C -0.776 175.504 176.094 0.309 0.000 1.287 50 V CA -0.505 61.941 62.300 0.242 0.000 1.066 50 V CB 2.203 34.197 31.823 0.285 0.000 1.105 50 V HN 0.840 nan 8.190 nan 0.000 0.462 51 T N -0.369 114.370 114.554 0.308 0.000 2.787 51 T HA 0.695 5.045 4.350 0.000 0.000 0.297 51 T C -0.022 174.876 174.700 0.331 0.000 1.221 51 T CA 0.340 62.685 62.100 0.409 0.000 1.006 51 T CB 1.841 70.891 68.868 0.304 0.000 1.328 51 T HN 0.935 nan 8.240 nan 0.000 0.509 52 T N -0.717 114.041 114.554 0.340 0.000 3.336 52 T HA 0.313 4.663 4.350 0.000 0.000 0.273 52 T C 1.247 176.048 174.700 0.169 0.000 0.932 52 T CA 0.386 62.603 62.100 0.194 0.000 0.995 52 T CB -0.091 68.842 68.868 0.108 0.000 1.213 52 T HN 0.703 nan 8.240 nan 0.000 0.502 53 G N 1.207 110.130 108.800 0.205 0.000 2.928 53 G HA2 0.606 4.566 3.960 0.000 0.000 0.163 53 G HA3 0.606 4.566 3.960 0.000 0.000 0.163 53 G C -0.567 174.416 174.900 0.138 0.000 1.573 53 G CA 0.077 45.267 45.100 0.150 0.000 1.084 53 G HN 0.823 nan 8.290 nan 0.000 0.569 54 A N -0.912 121.969 122.820 0.101 0.000 2.411 54 A HA 0.465 4.785 4.320 0.000 0.000 0.303 54 A C -0.158 177.436 177.584 0.017 0.000 1.038 54 A CA -0.679 51.393 52.037 0.058 0.000 1.011 54 A CB 0.358 19.390 19.000 0.053 0.000 1.505 54 A HN 0.406 nan 8.150 nan 0.000 0.380 55 K N 1.374 121.761 120.400 -0.022 0.000 2.457 55 K HA -0.022 4.298 4.320 0.000 0.000 0.269 55 K C 0.882 177.460 176.600 -0.037 0.000 0.969 55 K CA 0.594 56.858 56.287 -0.039 0.000 0.921 55 K CB 0.688 33.133 32.500 -0.091 0.000 0.940 55 K HN 0.822 nan 8.250 nan 0.000 0.517 56 K N 0.440 120.823 120.400 -0.028 0.000 2.665 56 K HA 0.081 4.401 4.320 0.000 0.000 0.196 56 K C 0.549 177.129 176.600 -0.034 0.000 1.021 56 K CA 0.780 57.054 56.287 -0.023 0.000 1.066 56 K CB -0.358 32.133 32.500 -0.015 0.000 0.849 56 K HN 0.600 nan 8.250 nan 0.000 0.500 57 A N 0.864 123.650 122.820 -0.056 0.000 2.790 57 A HA -0.296 4.024 4.320 0.000 0.000 0.277 57 A C 1.234 178.786 177.584 -0.052 0.000 1.435 57 A CA 1.583 53.581 52.037 -0.065 0.000 0.877 57 A CB -2.054 16.918 19.000 -0.046 0.000 1.007 57 A HN 0.758 nan 8.150 nan 0.000 0.613 58 N N -1.146 117.526 118.700 -0.047 0.000 2.672 58 N HA 0.036 4.776 4.740 0.000 0.000 0.229 58 N C 1.488 176.974 175.510 -0.039 0.000 1.043 58 N CA 0.582 53.611 53.050 -0.035 0.000 0.932 58 N CB 0.061 38.534 38.487 -0.024 0.000 1.500 58 N HN 0.474 nan 8.380 nan 0.000 0.445 59 R N 1.402 121.877 120.500 -0.042 0.000 2.280 59 R HA 0.059 4.399 4.340 0.000 0.000 0.207 59 R C 0.362 176.627 176.300 -0.059 0.000 1.043 59 R CA 0.115 56.191 56.100 -0.041 0.000 1.006 59 R CB -0.603 29.677 30.300 -0.034 0.000 0.885 59 R HN 0.217 nan 8.270 nan 0.000 0.467 60 V N 1.501 121.364 119.914 -0.085 0.000 2.425 60 V HA 0.055 4.175 4.120 0.000 0.000 0.276 60 V C 0.834 176.879 176.094 -0.082 0.000 1.017 60 V CA -0.617 61.610 62.300 -0.122 0.000 1.062 60 V CB -0.130 31.581 31.823 -0.187 0.000 0.997 60 V HN 0.163 nan 8.190 nan 0.000 0.476 61 T N 2.301 116.818 114.554 -0.061 0.000 2.898 61 T HA 0.304 4.654 4.350 0.000 0.000 0.301 61 T C 0.945 175.633 174.700 -0.021 0.000 1.049 61 T CA -0.163 61.918 62.100 -0.032 0.000 1.095 61 T CB 1.107 69.964 68.868 -0.019 0.000 0.976 61 T HN 0.687 nan 8.240 nan 0.000 0.539 62 K N 2.253 122.649 120.400 -0.007 0.000 2.074 62 K HA -0.001 4.319 4.320 0.000 0.000 0.209 62 K C -0.758 175.862 176.600 0.033 0.000 1.048 62 K CA 1.490 57.782 56.287 0.008 0.000 0.926 62 K CB -1.542 30.963 32.500 0.009 0.000 0.713 62 K HN 0.500 nan 8.250 nan 0.000 0.444 63 P HA -0.145 nan 4.420 nan 0.000 0.221 63 P C 0.601 177.959 177.300 0.098 0.000 1.145 63 P CA 1.225 64.359 63.100 0.056 0.000 0.795 63 P CB 0.151 31.872 31.700 0.034 0.000 0.775 64 E N -0.493 119.754 120.200 0.078 0.000 2.024 64 E HA -0.007 4.343 4.350 0.000 0.000 0.190 64 E C 2.064 178.803 176.600 0.231 0.000 0.974 64 E CA 0.842 57.321 56.400 0.131 0.000 0.810 64 E CB -0.602 29.095 29.700 -0.004 0.000 0.775 64 E HN 0.045 nan 8.360 nan 0.000 0.453 65 A N 1.011 123.853 122.820 0.038 0.000 2.178 65 A HA -0.067 4.253 4.320 0.000 0.000 0.218 65 A C 2.134 179.816 177.584 0.162 0.000 1.157 65 A CA 1.426 53.486 52.037 0.038 0.000 0.689 65 A CB -0.751 18.220 19.000 -0.048 0.000 0.787 65 A HN 0.351 nan 8.150 nan 0.000 0.465 66 G N -1.768 107.129 108.800 0.162 0.000 2.430 66 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 66 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 66 G C 1.562 176.565 174.900 0.172 0.000 1.146 66 G CA 0.987 46.167 45.100 0.133 0.000 0.793 66 G HN 0.707 nan 8.290 nan 0.000 0.537 67 H N -0.329 118.833 119.070 0.155 0.000 2.415 67 H HA 0.114 4.670 4.556 0.000 0.000 0.297 67 H C 1.988 177.369 175.328 0.087 0.000 1.048 67 H CA 0.547 56.652 56.048 0.095 0.000 1.365 67 H CB -0.071 29.729 29.762 0.063 0.000 1.421 67 H HN 0.283 nan 8.280 nan 0.000 0.533 68 F N 1.425 121.499 119.950 0.207 0.000 2.060 68 F HA -0.014 4.513 4.527 -0.000 0.000 0.295 68 F C 3.093 178.912 175.800 0.032 0.000 1.120 68 F CA 1.413 59.496 58.000 0.139 0.000 1.205 68 F CB -1.016 38.050 39.000 0.110 0.000 0.986 68 F HN 0.244 nan 8.300 nan 0.000 0.470 69 A N -0.129 122.835 122.820 0.242 0.000 2.024 69 A HA -0.238 4.082 4.320 0.000 0.000 0.220 69 A C 2.308 179.920 177.584 0.047 0.000 1.164 69 A CA 1.706 53.813 52.037 0.116 0.000 0.643 69 A CB -0.766 18.286 19.000 0.087 0.000 0.806 69 A HN 0.257 nan 8.150 nan 0.000 0.451 70 K N -0.103 120.304 120.400 0.011 0.000 2.147 70 K HA -0.051 4.269 4.320 0.000 0.000 0.205 70 K C 1.167 177.721 176.600 -0.077 0.000 1.049 70 K CA 1.423 57.678 56.287 -0.054 0.000 0.936 70 K CB -0.306 32.121 32.500 -0.122 0.000 0.722 70 K HN 0.479 nan 8.250 nan 0.000 0.446 71 A N -0.424 122.344 122.820 -0.087 0.000 3.474 71 A HA 0.531 4.851 4.320 0.000 0.000 0.187 71 A C 0.485 178.064 177.584 -0.008 0.000 1.195 71 A CA 0.121 52.114 52.037 -0.072 0.000 1.405 71 A CB -0.314 18.604 19.000 -0.135 0.000 1.629 71 A HN 0.182 nan 8.150 nan 0.000 0.632 72 G N 0.512 109.314 108.800 0.003 0.000 3.343 72 G HA2 0.457 4.417 3.960 0.000 0.000 0.279 72 G HA3 0.457 4.417 3.960 0.000 0.000 0.279 72 G C 0.076 175.041 174.900 0.108 0.000 0.919 72 G CA 0.127 45.255 45.100 0.047 0.000 1.812 72 G HN 0.881 nan 8.290 nan 0.000 0.584 73 V N 1.022 121.027 119.914 0.152 0.000 2.928 73 V HA 0.205 4.325 4.120 0.000 0.000 0.307 73 V C 0.679 176.920 176.094 0.246 0.000 1.105 73 V CA 1.097 63.568 62.300 0.285 0.000 1.223 73 V CB 1.055 33.005 31.823 0.213 0.000 0.930 73 V HN 0.851 nan 8.190 nan 0.000 0.499 74 E N 3.555 123.952 120.200 0.327 0.000 2.569 74 E HA 0.390 4.740 4.350 0.000 0.000 0.085 74 E C -0.055 176.642 176.600 0.161 0.000 0.760 74 E CA 0.416 56.933 56.400 0.194 0.000 1.499 74 E CB 0.116 29.924 29.700 0.179 0.000 0.969 74 E HN 1.627 nan 8.360 nan 0.000 0.392 75 A N -0.280 122.541 122.820 0.002 0.000 6.204 75 A HA 0.162 4.482 4.320 0.000 0.000 0.272 75 A C 0.756 178.401 177.584 0.102 0.000 2.040 75 A CA 0.963 52.796 52.037 -0.341 0.000 0.717 75 A CB -1.394 17.486 19.000 -0.201 0.000 1.126 75 A HN 1.200 nan 8.150 nan 0.000 0.378 76 G N -3.351 105.472 108.800 0.039 0.000 2.321 76 G HA2 0.488 4.448 3.960 0.000 0.000 0.339 76 G HA3 0.488 4.448 3.960 0.000 0.000 0.339 76 G C -0.006 174.993 174.900 0.165 0.000 1.518 76 G CA 0.564 45.788 45.100 0.206 0.000 0.994 76 G HN 1.267 nan 8.290 nan 0.000 0.668 77 R N 0.055 120.692 120.500 0.228 0.000 2.122 77 R HA 0.146 4.486 4.340 0.000 0.000 0.236 77 R C 1.667 177.998 176.300 0.053 0.000 1.129 77 R CA 2.312 58.537 56.100 0.209 0.000 0.925 77 R CB -0.334 30.223 30.300 0.428 0.000 0.850 77 R HN 1.173 nan 8.270 nan 0.000 0.431 78 G N -1.409 107.284 108.800 -0.179 0.000 2.782 78 G HA2 0.490 4.450 3.960 0.000 0.000 0.304 78 G HA3 0.490 4.450 3.960 0.000 0.000 0.304 78 G C -1.737 172.600 174.900 -0.937 0.000 1.315 78 G CA -0.809 43.912 45.100 -0.632 0.000 0.791 78 G HN -0.063 nan 8.290 nan 0.000 0.519 79 L N 0.145 120.787 121.223 -0.967 0.000 2.317 79 L HA 0.629 4.969 4.340 0.000 0.000 0.281 79 L C -1.056 175.318 176.870 -0.827 0.000 1.024 79 L CA -0.820 53.622 54.840 -0.663 0.000 0.810 79 L CB 1.169 42.967 42.059 -0.436 0.000 1.240 79 L HN 0.525 nan 8.230 nan 0.000 0.427 80 W N 1.729 123.022 121.300 -0.013 0.000 2.830 80 W HA 0.402 5.062 4.660 0.000 0.000 0.335 80 W C 0.170 176.646 176.519 -0.072 0.000 1.043 80 W CA -0.539 56.765 57.345 -0.068 0.000 1.239 80 W CB 2.250 31.679 29.460 -0.052 0.000 1.378 80 W HN 0.589 nan 8.180 nan 0.000 0.456 81 E N 0.885 121.102 120.200 0.029 0.000 2.369 81 E HA 0.423 4.773 4.350 0.000 0.000 0.255 81 E C -1.210 175.307 176.600 -0.138 0.000 1.172 81 E CA 0.138 56.562 56.400 0.040 0.000 0.932 81 E CB 0.691 30.420 29.700 0.047 0.000 1.040 81 E HN 0.192 nan 8.360 nan 0.000 0.454 82 F N 1.402 121.432 119.950 0.133 0.000 3.020 82 F HA 0.211 4.738 4.527 -0.000 0.000 0.389 82 F C -0.555 175.304 175.800 0.098 0.000 1.265 82 F CA -0.641 57.422 58.000 0.105 0.000 1.195 82 F CB 0.579 39.630 39.000 0.085 0.000 2.250 82 F HN 0.228 nan 8.300 nan 0.000 0.627 83 R N 2.349 122.988 120.500 0.232 0.000 2.504 83 R HA 0.110 4.450 4.340 0.000 0.000 0.302 83 R C -0.551 175.857 176.300 0.181 0.000 0.893 83 R CA 0.656 56.877 56.100 0.203 0.000 1.138 83 R CB -0.118 30.260 30.300 0.130 0.000 0.880 83 R HN 0.501 nan 8.270 nan 0.000 0.415 84 L N 0.348 121.661 121.223 0.149 0.000 2.194 84 L HA 0.998 5.338 4.340 0.000 0.000 0.248 84 L C -0.619 176.296 176.870 0.074 0.000 1.071 84 L CA -1.317 53.582 54.840 0.098 0.000 0.901 84 L CB 1.262 43.363 42.059 0.071 0.000 1.497 84 L HN 0.553 nan 8.230 nan 0.000 0.442 85 A N -0.930 121.918 122.820 0.047 0.000 2.590 85 A HA 0.691 5.011 4.320 0.000 0.000 0.296 85 A C -1.140 176.456 177.584 0.019 0.000 1.050 85 A CA -0.414 51.645 52.037 0.036 0.000 0.697 85 A CB 0.862 19.887 19.000 0.043 0.000 1.277 85 A HN 0.879 nan 8.150 nan 0.000 0.411 86 E N -0.815 119.393 120.200 0.014 0.000 2.320 86 E HA -0.097 4.253 4.350 0.000 0.000 0.234 86 E C 0.241 176.838 176.600 -0.004 0.000 1.183 86 E CA 2.022 58.426 56.400 0.006 0.000 0.713 86 E CB -1.901 27.804 29.700 0.008 0.000 1.226 86 E HN 2.504 nan 8.360 nan 0.000 0.382 87 G N 0.043 108.837 108.800 -0.010 0.000 1.980 87 G HA2 0.325 4.285 3.960 0.000 0.000 0.198 87 G HA3 0.325 4.285 3.960 0.000 0.000 0.198 87 G C -0.627 174.249 174.900 -0.041 0.000 1.587 87 G CA -0.518 44.565 45.100 -0.029 0.000 0.975 87 G HN 0.024 nan 8.290 nan 0.000 0.682 88 E N 0.998 121.168 120.200 -0.052 0.000 2.518 88 E HA 0.847 5.197 4.350 0.000 0.000 0.248 88 E C 0.018 176.535 176.600 -0.138 0.000 1.028 88 E CA -0.902 55.461 56.400 -0.062 0.000 0.922 88 E CB 1.276 30.960 29.700 -0.027 0.000 1.299 88 E HN 0.476 nan 8.360 nan 0.000 0.457 89 E N -0.691 119.425 120.200 -0.141 0.000 2.416 89 E HA 0.426 4.776 4.350 0.000 0.000 0.273 89 E C -1.205 175.318 176.600 -0.129 0.000 0.935 89 E CA -0.807 55.428 56.400 -0.275 0.000 0.784 89 E CB 0.985 30.561 29.700 -0.207 0.000 1.301 89 E HN 0.212 nan 8.360 nan 0.000 0.454 90 F N 1.860 121.798 119.950 -0.020 0.000 2.519 90 F HA 0.021 4.548 4.527 0.000 0.000 0.375 90 F C 1.975 177.764 175.800 -0.019 0.000 1.084 90 F CA 0.033 58.022 58.000 -0.019 0.000 1.147 90 F CB -0.444 38.545 39.000 -0.018 0.000 1.088 90 F HN 0.548 nan 8.300 nan 0.000 0.555 91 T N 2.787 117.433 114.554 0.154 0.000 2.321 91 T HA -0.285 4.065 4.350 0.000 0.000 0.224 91 T C 1.152 175.888 174.700 0.060 0.000 1.498 91 T CA 1.815 63.956 62.100 0.069 0.000 1.144 91 T CB -0.427 68.462 68.868 0.035 0.000 0.853 91 T HN 0.377 nan 8.240 nan 0.000 0.411 92 V N 1.928 121.875 119.914 0.054 0.000 2.975 92 V HA 0.314 4.434 4.120 0.000 0.000 0.300 92 V C 1.333 177.465 176.094 0.063 0.000 1.186 92 V CA 0.289 62.612 62.300 0.039 0.000 1.311 92 V CB -0.135 31.707 31.823 0.031 0.000 0.917 92 V HN 0.877 nan 8.190 nan 0.000 0.512 93 G N 4.834 113.664 108.800 0.048 0.000 2.317 93 G HA2 -0.160 3.800 3.960 0.000 0.000 0.286 93 G HA3 -0.160 3.800 3.960 0.000 0.000 0.286 93 G C 0.572 175.515 174.900 0.072 0.000 0.839 93 G CA 0.804 45.938 45.100 0.057 0.000 1.389 93 G HN 1.039 nan 8.290 nan 0.000 0.344 94 Q N 1.769 121.616 119.800 0.078 0.000 2.436 94 Q HA -0.001 4.339 4.340 0.000 0.000 0.209 94 Q C 1.088 177.119 176.000 0.052 0.000 0.965 94 Q CA 0.702 56.569 55.803 0.106 0.000 0.910 94 Q CB -0.027 28.747 28.738 0.060 0.000 0.980 94 Q HN 0.795 nan 8.270 nan 0.000 0.491 95 S N -0.376 115.340 115.700 0.027 0.000 3.385 95 S HA -0.157 4.312 4.470 0.000 0.000 0.613 95 S C -0.715 173.867 174.600 -0.031 0.000 0.653 95 S CA -0.005 58.200 58.200 0.010 0.000 1.401 95 S CB -0.913 62.302 63.200 0.025 0.000 1.031 95 S HN 0.344 nan 8.310 nan 0.000 0.883 96 I N 4.507 125.040 120.570 -0.062 0.000 2.441 96 I HA 0.680 4.850 4.170 0.000 0.000 0.295 96 I C 0.522 176.570 176.117 -0.115 0.000 0.994 96 I CA 0.010 61.239 61.300 -0.118 0.000 1.144 96 I CB 1.950 39.839 38.000 -0.184 0.000 1.314 96 I HN 0.555 nan 8.210 nan 0.000 0.445 97 S N 2.960 118.585 115.700 -0.125 0.000 2.766 97 S HA 0.507 4.977 4.470 0.000 0.000 0.307 97 S C 1.141 175.651 174.600 -0.149 0.000 1.121 97 S CA -0.660 57.479 58.200 -0.103 0.000 0.980 97 S CB 1.429 64.593 63.200 -0.060 0.000 1.159 97 S HN 0.359 nan 8.310 nan 0.000 0.546 98 V N 2.115 121.979 119.914 -0.084 0.000 2.688 98 V HA -0.136 3.984 4.120 0.000 0.000 0.256 98 V C 2.036 178.090 176.094 -0.066 0.000 1.084 98 V CA 2.268 64.540 62.300 -0.048 0.000 1.103 98 V CB -1.493 30.348 31.823 0.031 0.000 0.688 98 V HN 0.912 nan 8.190 nan 0.000 0.480 99 E N 0.912 121.068 120.200 -0.073 0.000 2.501 99 E HA -0.188 4.162 4.350 0.000 0.000 0.203 99 E C 1.858 178.390 176.600 -0.113 0.000 1.072 99 E CA 0.805 57.168 56.400 -0.062 0.000 0.885 99 E CB -0.678 28.991 29.700 -0.052 0.000 0.813 99 E HN 0.488 nan 8.360 nan 0.000 0.556 100 L N 0.094 121.175 121.223 -0.237 0.000 2.027 100 L HA 0.008 4.348 4.340 0.000 0.000 0.206 100 L C 0.944 177.628 176.870 -0.310 0.000 1.074 100 L CA 1.566 56.182 54.840 -0.373 0.000 0.745 100 L CB -0.517 41.143 42.059 -0.666 0.000 0.898 100 L HN 0.191 nan 8.230 nan 0.000 0.433 101 F N 0.233 120.150 119.950 -0.055 0.000 2.913 101 F HA 0.176 4.703 4.527 0.000 0.000 0.293 101 F C 1.766 177.547 175.800 -0.032 0.000 1.223 101 F CA -0.197 57.777 58.000 -0.044 0.000 1.393 101 F CB -0.400 38.575 39.000 -0.042 0.000 1.102 101 F HN 0.139 nan 8.300 nan 0.000 0.524 102 A N -0.032 122.837 122.820 0.082 0.000 1.824 102 A HA -0.123 4.197 4.320 0.000 0.000 0.215 102 A C 1.166 178.781 177.584 0.052 0.000 1.244 102 A CA 0.973 53.039 52.037 0.049 0.000 0.604 102 A CB -0.476 18.529 19.000 0.009 0.000 0.900 102 A HN 0.170 nan 8.150 nan 0.000 0.455 103 D N 0.295 120.717 120.400 0.036 0.000 2.767 103 D HA 0.406 5.046 4.640 0.000 0.000 0.231 103 D C -0.832 175.497 176.300 0.048 0.000 1.105 103 D CA 0.398 54.417 54.000 0.031 0.000 1.024 103 D CB -0.040 40.770 40.800 0.017 0.000 1.123 103 D HN 0.023 nan 8.370 nan 0.000 0.470 104 V N 0.874 120.828 119.914 0.066 0.000 2.925 104 V HA 0.404 4.524 4.120 0.000 0.000 0.311 104 V C 0.580 176.690 176.094 0.028 0.000 1.104 104 V CA -0.847 61.496 62.300 0.072 0.000 0.954 104 V CB 2.715 34.639 31.823 0.168 0.000 1.022 104 V HN -0.071 nan 8.190 nan 0.000 0.427 105 K N 1.278 121.678 120.400 -0.001 0.000 2.585 105 K HA 0.367 4.687 4.320 0.000 0.000 0.210 105 K C 0.843 177.415 176.600 -0.047 0.000 1.294 105 K CA 0.176 56.449 56.287 -0.023 0.000 1.025 105 K CB 0.372 32.865 32.500 -0.012 0.000 1.076 105 K HN 0.512 nan 8.250 nan 0.000 0.613 106 K N 0.042 120.408 120.400 -0.057 0.000 2.074 106 K HA 0.329 4.649 4.320 0.000 0.000 0.214 106 K C -0.236 176.289 176.600 -0.124 0.000 1.029 106 K CA 0.811 57.056 56.287 -0.070 0.000 0.966 106 K CB -0.224 32.248 32.500 -0.046 0.000 0.945 106 K HN -0.134 nan 8.250 nan 0.000 0.453 107 V N 0.945 120.745 119.914 -0.190 0.000 3.570 107 V HA -0.202 3.918 4.120 0.000 0.000 0.510 107 V C -0.315 175.685 176.094 -0.155 0.000 0.682 107 V CA 1.005 63.143 62.300 -0.269 0.000 2.063 107 V CB -0.364 31.282 31.823 -0.294 0.000 2.487 107 V HN 0.617 nan 8.190 nan 0.000 0.510 108 D N -0.073 120.241 120.400 -0.143 0.000 2.680 108 D HA 0.393 5.033 4.640 0.000 0.000 0.295 108 D C 0.056 176.311 176.300 -0.074 0.000 1.097 108 D CA 1.229 55.181 54.000 -0.081 0.000 0.952 108 D CB 0.841 41.614 40.800 -0.044 0.000 1.491 108 D HN 1.157 nan 8.370 nan 0.000 0.486 109 V N 1.419 121.285 119.914 -0.081 0.000 3.497 109 V HA -0.156 3.964 4.120 0.000 0.000 0.484 109 V C -0.695 175.371 176.094 -0.046 0.000 0.682 109 V CA 0.464 62.725 62.300 -0.066 0.000 2.014 109 V CB -1.491 30.290 31.823 -0.070 0.000 2.451 109 V HN 0.231 nan 8.190 nan 0.000 0.502 110 T N 5.013 119.543 114.554 -0.041 0.000 3.155 110 T HA 0.604 4.954 4.350 0.000 0.000 0.384 110 T C 0.680 175.357 174.700 -0.038 0.000 1.351 110 T CA 0.229 62.308 62.100 -0.035 0.000 1.198 110 T CB 1.242 70.093 68.868 -0.028 0.000 1.106 110 T HN 1.246 nan 8.240 nan 0.000 0.564 111 G N 1.625 110.404 108.800 -0.035 0.000 2.508 111 G HA2 0.413 4.373 3.960 0.000 0.000 0.278 111 G HA3 0.413 4.373 3.960 0.000 0.000 0.278 111 G C 1.161 176.050 174.900 -0.019 0.000 1.389 111 G CA -0.074 45.008 45.100 -0.030 0.000 1.050 111 G HN 0.524 nan 8.290 nan 0.000 0.522 112 T N -2.552 111.994 114.554 -0.013 0.000 2.673 112 T HA 0.345 4.695 4.350 0.000 0.000 0.248 112 T C 1.163 175.850 174.700 -0.023 0.000 1.080 112 T CA 1.354 63.449 62.100 -0.009 0.000 1.203 112 T CB -0.305 68.562 68.868 -0.002 0.000 0.893 112 T HN 0.888 nan 8.240 nan 0.000 0.404 113 S N -1.006 114.677 115.700 -0.029 0.000 2.721 113 S HA 0.245 4.715 4.470 0.000 0.000 0.283 113 S C -0.084 174.490 174.600 -0.043 0.000 1.220 113 S CA -0.084 58.091 58.200 -0.042 0.000 1.138 113 S CB 0.119 63.286 63.200 -0.055 0.000 1.284 113 S HN 0.645 nan 8.310 nan 0.000 0.459 114 K N 0.535 120.900 120.400 -0.059 0.000 2.079 114 K HA 0.540 4.860 4.320 0.000 0.000 0.214 114 K C 1.043 177.610 176.600 -0.055 0.000 1.024 114 K CA 0.813 57.067 56.287 -0.055 0.000 0.948 114 K CB -0.713 31.745 32.500 -0.071 0.000 0.830 114 K HN 1.614 nan 8.250 nan 0.000 0.452 115 G N 1.643 110.390 108.800 -0.088 0.000 2.245 115 G HA2 -0.088 3.872 3.960 0.000 0.000 0.116 115 G HA3 -0.088 3.872 3.960 0.000 0.000 0.116 115 G C 0.409 175.244 174.900 -0.108 0.000 1.054 115 G CA -0.126 44.923 45.100 -0.086 0.000 0.728 115 G HN 0.106 nan 8.290 nan 0.000 0.483 116 K N 0.459 120.723 120.400 -0.226 0.000 2.001 116 K HA 0.134 4.454 4.320 0.000 0.000 0.208 116 K C 2.501 178.796 176.600 -0.508 0.000 1.048 116 K CA 1.917 57.951 56.287 -0.422 0.000 0.932 116 K CB -0.667 31.288 32.500 -0.908 0.000 0.715 116 K HN 1.459 nan 8.250 nan 0.000 0.437 117 G N 1.603 110.114 108.800 -0.481 0.000 4.236 117 G HA2 -0.462 3.498 3.960 0.000 0.000 0.222 117 G HA3 -0.462 3.498 3.960 0.000 0.000 0.222 117 G C 1.240 175.953 174.900 -0.311 0.000 1.354 117 G CA 0.945 45.870 45.100 -0.291 0.000 0.966 117 G HN 0.315 nan 8.290 nan 0.000 0.624 118 F N 1.087 121.012 119.950 -0.042 0.000 2.106 118 F HA 0.196 4.723 4.527 0.000 0.000 0.299 118 F C 2.277 178.049 175.800 -0.046 0.000 1.082 118 F CA 1.954 59.932 58.000 -0.036 0.000 1.244 118 F CB -1.266 37.716 39.000 -0.030 0.000 0.997 118 F HN 2.122 nan 8.300 nan 0.000 0.486 119 A N 0.194 122.742 122.820 -0.453 0.000 5.436 119 A HA 0.230 4.550 4.320 0.000 0.000 0.274 119 A C 1.374 179.028 177.584 0.116 0.000 2.149 119 A CA 1.388 53.289 52.037 -0.227 0.000 0.715 119 A CB -2.204 16.710 19.000 -0.144 0.000 1.126 119 A HN 2.778 nan 8.150 nan 0.000 0.348 120 G N -2.303 106.532 108.800 0.058 0.000 2.981 120 G HA2 0.442 4.402 3.960 0.000 0.000 0.686 120 G HA3 0.442 4.402 3.960 0.000 0.000 0.686 120 G C 0.802 175.727 174.900 0.043 0.000 1.068 120 G CA 0.891 46.050 45.100 0.097 0.000 0.806 120 G HN 3.025 nan 8.290 nan 0.000 0.568 121 T N -1.189 113.392 114.554 0.046 0.000 2.625 121 T HA 0.446 4.796 4.350 0.000 0.000 0.357 121 T C 1.737 176.457 174.700 0.033 0.000 1.053 121 T CA 1.538 63.613 62.100 -0.042 0.000 1.037 121 T CB 0.762 69.617 68.868 -0.022 0.000 1.123 121 T HN 2.308 nan 8.240 nan 0.000 0.520 122 V N -1.362 118.589 119.914 0.062 0.000 1.622 122 V HA -0.237 3.884 4.120 0.000 0.000 0.058 122 V C 1.708 177.855 176.094 0.087 0.000 1.153 122 V CA 2.348 64.740 62.300 0.154 0.000 1.954 122 V CB -1.659 30.263 31.823 0.164 0.000 1.657 122 V HN 1.119 nan 8.190 nan 0.000 0.864 123 K N -0.371 120.049 120.400 0.034 0.000 2.556 123 K HA 0.177 4.497 4.320 0.000 0.000 0.201 123 K C 1.769 178.317 176.600 -0.087 0.000 1.423 123 K CA 0.755 57.063 56.287 0.034 0.000 1.010 123 K CB 0.590 33.179 32.500 0.148 0.000 1.409 123 K HN 0.548 nan 8.250 nan 0.000 0.538 124 R N -1.186 119.178 120.500 -0.227 0.000 2.300 124 R HA 0.060 4.400 4.340 0.000 0.000 0.199 124 R C 0.452 176.254 176.300 -0.831 0.000 0.920 124 R CA 0.730 56.496 56.100 -0.556 0.000 1.046 124 R CB -0.051 29.848 30.300 -0.669 0.000 0.984 124 R HN 0.163 nan 8.270 nan 0.000 0.493 125 W N -0.214 120.940 121.300 -0.244 0.000 1.807 125 W HA 0.370 5.030 4.660 -0.000 0.000 0.251 125 W C -0.525 175.914 176.519 -0.133 0.000 0.848 125 W CA -0.795 56.367 57.345 -0.305 0.000 1.157 125 W CB 0.502 29.495 29.460 -0.777 0.000 0.992 125 W HN 0.029 nan 8.180 nan 0.000 0.506 126 N N 1.130 119.906 118.700 0.128 0.000 2.727 126 N HA -0.227 4.513 4.740 0.000 0.000 0.249 126 N C 0.276 175.982 175.510 0.326 0.000 1.048 126 N CA 0.241 53.399 53.050 0.180 0.000 0.714 126 N CB -1.231 37.350 38.487 0.157 0.000 0.959 126 N HN 0.187 nan 8.380 nan 0.000 0.544 127 F N 0.334 120.377 119.950 0.156 0.000 2.050 127 F HA 0.177 4.704 4.527 -0.000 0.000 0.254 127 F C 1.503 177.352 175.800 0.081 0.000 1.096 127 F CA -0.267 57.803 58.000 0.117 0.000 1.215 127 F CB 0.384 39.460 39.000 0.127 0.000 1.757 127 F HN -0.034 nan 8.300 nan 0.000 0.510 128 R N -0.284 120.361 120.500 0.241 0.000 2.561 128 R HA 0.274 4.614 4.340 0.000 0.000 0.297 128 R C -1.127 175.238 176.300 0.109 0.000 0.969 128 R CA -0.677 55.496 56.100 0.121 0.000 0.879 128 R CB 1.866 32.191 30.300 0.042 0.000 1.178 128 R HN 0.368 nan 8.270 nan 0.000 0.445 129 T N 3.573 118.188 114.554 0.101 0.000 2.870 129 T HA 0.066 4.416 4.350 0.000 0.000 0.300 129 T C 0.338 175.084 174.700 0.077 0.000 0.989 129 T CA -0.092 62.066 62.100 0.096 0.000 1.139 129 T CB 0.645 69.564 68.868 0.084 0.000 0.920 129 T HN 0.337 nan 8.240 nan 0.000 0.537 130 Q N 1.719 121.571 119.800 0.087 0.000 2.526 130 Q HA 0.087 4.427 4.340 0.000 0.000 0.207 130 Q C -0.158 175.897 176.000 0.093 0.000 1.078 130 Q CA -0.789 55.059 55.803 0.076 0.000 1.041 130 Q CB 0.355 29.139 28.738 0.077 0.000 1.228 130 Q HN 0.535 nan 8.270 nan 0.000 0.603 131 D N 0.850 121.304 120.400 0.090 0.000 2.518 131 D HA -0.030 4.610 4.640 0.000 0.000 0.270 131 D C 0.659 177.037 176.300 0.129 0.000 1.338 131 D CA 0.351 54.415 54.000 0.107 0.000 0.983 131 D CB 0.397 41.266 40.800 0.115 0.000 1.126 131 D HN 0.605 nan 8.370 nan 0.000 0.543 132 A N 2.742 125.600 122.820 0.063 0.000 2.032 132 A HA -0.142 4.178 4.320 0.000 0.000 0.221 132 A C 1.503 179.034 177.584 -0.090 0.000 1.165 132 A CA 1.759 53.757 52.037 -0.064 0.000 0.645 132 A CB 0.161 19.112 19.000 -0.081 0.000 0.807 132 A HN 0.547 nan 8.150 nan 0.000 0.453 133 T N -4.650 109.920 114.554 0.027 0.000 2.544 133 T HA 0.421 4.771 4.350 0.000 0.000 0.231 133 T C -0.540 174.224 174.700 0.108 0.000 0.794 133 T CA 0.196 62.299 62.100 0.005 0.000 1.261 133 T CB 0.257 69.054 68.868 -0.119 0.000 1.525 133 T HN 0.390 nan 8.240 nan 0.000 0.477 134 H N 0.457 119.541 119.070 0.022 0.000 2.692 134 H HA -0.200 4.356 4.556 0.000 0.000 0.316 134 H C 0.942 176.289 175.328 0.032 0.000 1.176 134 H CA 1.784 57.845 56.048 0.022 0.000 1.142 134 H CB -1.610 28.163 29.762 0.017 0.000 1.475 134 H HN 1.328 nan 8.280 nan 0.000 0.423 135 G N 0.742 109.603 108.800 0.101 0.000 2.742 135 G HA2 -0.345 3.615 3.960 0.000 0.000 0.255 135 G HA3 -0.345 3.615 3.960 0.000 0.000 0.255 135 G C 0.029 174.990 174.900 0.103 0.000 1.322 135 G CA 0.834 45.986 45.100 0.086 0.000 0.967 135 G HN 1.040 nan 8.290 nan 0.000 0.556 136 N N -0.361 118.393 118.700 0.089 0.000 2.470 136 N HA 0.005 4.745 4.740 0.000 0.000 0.292 136 N C -0.418 175.114 175.510 0.036 0.000 1.531 136 N CA 1.329 54.429 53.050 0.082 0.000 0.780 136 N CB -0.512 38.069 38.487 0.157 0.000 0.975 136 N HN 1.312 nan 8.380 nan 0.000 0.466 137 S N 4.908 120.598 115.700 -0.016 0.000 2.429 137 S HA 0.418 4.888 4.470 0.000 0.000 0.302 137 S C 0.364 174.888 174.600 -0.128 0.000 1.115 137 S CA -0.878 57.287 58.200 -0.058 0.000 1.095 137 S CB 1.233 64.417 63.200 -0.026 0.000 0.987 137 S HN 0.596 nan 8.310 nan 0.000 0.474 138 L N 1.490 122.580 121.223 -0.222 0.000 3.936 138 L HA -0.168 4.172 4.340 0.000 0.000 0.453 138 L C 0.840 177.584 176.870 -0.211 0.000 1.158 138 L CA 0.764 55.460 54.840 -0.239 0.000 0.831 138 L CB -3.081 38.911 42.059 -0.111 0.000 1.746 138 L HN 0.850 nan 8.230 nan 0.000 0.912 139 S N -2.150 113.386 115.700 -0.275 0.000 3.073 139 S HA 0.234 4.704 4.470 0.000 0.000 0.252 139 S C 1.444 176.029 174.600 -0.025 0.000 0.953 139 S CA -0.420 57.716 58.200 -0.107 0.000 1.105 139 S CB 0.141 63.317 63.200 -0.040 0.000 1.070 139 S HN 0.508 nan 8.310 nan 0.000 0.574 140 H N 2.595 121.685 119.070 0.034 0.000 2.253 140 H HA 0.006 4.562 4.556 0.000 0.000 0.296 140 H C 1.087 176.443 175.328 0.046 0.000 1.067 140 H CA 1.462 57.532 56.048 0.036 0.000 1.245 140 H CB -0.262 29.518 29.762 0.030 0.000 1.364 140 H HN 0.550 nan 8.280 nan 0.000 0.494 141 R N 0.662 121.275 120.500 0.188 0.000 2.310 141 R HA 0.563 4.903 4.340 0.000 0.000 0.316 141 R C -1.065 175.306 176.300 0.119 0.000 1.004 141 R CA -0.465 55.720 56.100 0.141 0.000 0.900 141 R CB 1.240 31.617 30.300 0.130 0.000 1.152 141 R HN 0.078 nan 8.270 nan 0.000 0.513 142 V N -0.699 119.289 119.914 0.122 0.000 3.242 142 V HA 0.457 4.577 4.120 0.000 0.000 0.298 142 V C -2.239 173.948 176.094 0.154 0.000 1.352 142 V CA -1.974 60.399 62.300 0.121 0.000 1.052 142 V CB 1.516 33.381 31.823 0.070 0.000 1.101 142 V HN 0.349 nan 8.190 nan 0.000 0.446 143 P HA 0.123 nan 4.420 nan 0.000 0.208 143 P C 0.722 178.068 177.300 0.076 0.000 1.180 143 P CA 2.427 65.651 63.100 0.207 0.000 0.935 143 P CB -0.368 31.446 31.700 0.190 0.000 0.785 144 G N -0.521 108.310 108.800 0.051 0.000 3.285 144 G HA2 0.018 3.978 3.960 0.000 0.000 0.685 144 G HA3 0.018 3.978 3.960 0.000 0.000 0.685 144 G C -0.091 174.803 174.900 -0.010 0.000 0.938 144 G CA -0.221 44.885 45.100 0.011 0.000 0.778 144 G HN 0.519 nan 8.290 nan 0.000 0.515 145 S N 0.315 116.014 115.700 -0.002 0.000 3.407 145 S HA -0.220 4.250 4.470 0.000 0.000 0.394 145 S C 1.628 176.228 174.600 -0.001 0.000 0.801 145 S CA 1.461 59.658 58.200 -0.005 0.000 1.347 145 S CB -1.166 62.023 63.200 -0.019 0.000 1.257 145 S HN 2.070 nan 8.310 nan 0.000 0.618 146 I N 2.460 123.041 120.570 0.019 0.000 2.867 146 I HA 0.416 4.586 4.170 0.000 0.000 0.265 146 I C 1.426 177.571 176.117 0.046 0.000 1.162 146 I CA 0.470 61.792 61.300 0.036 0.000 1.471 146 I CB -0.482 37.545 38.000 0.046 0.000 1.123 146 I HN 0.557 nan 8.210 nan 0.000 0.440 147 G N 0.530 109.349 108.800 0.033 0.000 3.099 147 G HA2 0.497 4.457 3.960 0.000 0.000 0.151 147 G HA3 0.497 4.457 3.960 0.000 0.000 0.151 147 G C 0.193 175.128 174.900 0.058 0.000 1.265 147 G CA 0.083 45.211 45.100 0.047 0.000 0.981 147 G HN 0.352 nan 8.290 nan 0.000 0.601 148 Q N -1.952 117.878 119.800 0.050 0.000 2.125 148 Q HA 0.308 4.648 4.340 0.000 0.000 0.164 148 Q C 0.119 176.131 176.000 0.021 0.000 0.559 148 Q CA -0.314 55.519 55.803 0.050 0.000 0.782 148 Q CB 0.875 29.670 28.738 0.096 0.000 1.078 148 Q HN 0.434 nan 8.270 nan 0.000 0.431 149 N N -0.802 117.906 118.700 0.013 0.000 3.505 149 N HA -0.023 4.717 4.740 0.000 0.000 0.349 149 N C 0.039 175.542 175.510 -0.011 0.000 1.491 149 N CA 0.013 53.063 53.050 -0.000 0.000 0.859 149 N CB 0.464 38.955 38.487 0.006 0.000 2.068 149 N HN 0.170 nan 8.380 nan 0.000 0.500 150 Q N 0.305 120.100 119.800 -0.009 0.000 2.045 150 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 150 Q C 1.058 177.052 176.000 -0.010 0.000 0.991 150 Q CA 2.847 58.642 55.803 -0.013 0.000 0.851 150 Q CB -0.372 28.362 28.738 -0.008 0.000 0.911 150 Q HN 0.683 nan 8.270 nan 0.000 0.418 151 T N 1.186 115.742 114.554 0.004 0.000 2.597 151 T HA -0.164 4.186 4.350 0.000 0.000 0.267 151 T C -0.815 173.894 174.700 0.015 0.000 1.053 151 T CA 1.998 64.106 62.100 0.015 0.000 1.165 151 T CB -1.085 67.800 68.868 0.029 0.000 0.863 151 T HN 0.413 nan 8.240 nan 0.000 0.427 152 P HA 0.088 nan 4.420 nan 0.000 0.216 152 P C 1.393 178.621 177.300 -0.120 0.000 1.153 152 P CA 1.569 64.660 63.100 -0.015 0.000 0.848 152 P CB -0.407 31.300 31.700 0.012 0.000 0.787 153 G N -0.153 108.589 108.800 -0.096 0.000 3.548 153 G HA2 -0.352 3.608 3.960 0.000 0.000 0.224 153 G HA3 -0.352 3.608 3.960 0.000 0.000 0.224 153 G C 0.619 175.433 174.900 -0.144 0.000 1.351 153 G CA 1.081 46.122 45.100 -0.099 0.000 0.905 153 G HN 0.613 nan 8.290 nan 0.000 0.561 154 K N -0.342 119.918 120.400 -0.233 0.000 2.727 154 K HA 0.757 5.077 4.320 0.000 0.000 0.299 154 K C -0.550 175.823 176.600 -0.378 0.000 0.996 154 K CA -0.135 55.997 56.287 -0.259 0.000 1.212 154 K CB 1.206 33.558 32.500 -0.247 0.000 1.529 154 K HN 0.571 nan 8.250 nan 0.000 0.646 155 V N 1.834 121.534 119.914 -0.357 0.000 2.439 155 V HA 0.241 4.361 4.120 0.000 0.000 0.277 155 V C -0.978 174.972 176.094 -0.240 0.000 1.008 155 V CA -0.902 61.211 62.300 -0.312 0.000 0.846 155 V CB 0.091 31.848 31.823 -0.111 0.000 1.031 155 V HN 0.562 nan 8.190 nan 0.000 0.441 156 F N 2.054 121.996 119.950 -0.012 0.000 2.594 156 F HA -0.021 4.506 4.527 -0.000 0.000 0.384 156 F C 1.329 177.119 175.800 -0.016 0.000 1.060 156 F CA 0.401 58.392 58.000 -0.015 0.000 1.278 156 F CB 0.056 39.043 39.000 -0.022 0.000 0.977 156 F HN 0.365 nan 8.300 nan 0.000 0.576 157 K N 1.477 121.967 120.400 0.149 0.000 2.234 157 K HA 0.293 4.613 4.320 0.000 0.000 0.251 157 K C 1.327 177.970 176.600 0.072 0.000 1.011 157 K CA 0.495 56.832 56.287 0.083 0.000 0.889 157 K CB -0.027 32.511 32.500 0.062 0.000 1.011 157 K HN 0.908 nan 8.250 nan 0.000 0.505 158 G N 0.464 109.290 108.800 0.043 0.000 2.245 158 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 158 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 158 G C 0.189 175.055 174.900 -0.057 0.000 0.985 158 G CA 0.130 45.233 45.100 0.005 0.000 0.625 158 G HN 0.457 nan 8.290 nan 0.000 0.536 159 K N 2.108 122.504 120.400 -0.007 0.000 2.320 159 K HA 0.008 4.328 4.320 0.000 0.000 0.269 159 K C 0.824 177.363 176.600 -0.101 0.000 1.182 159 K CA 0.547 56.819 56.287 -0.025 0.000 1.190 159 K CB -0.201 32.330 32.500 0.051 0.000 0.850 159 K HN 0.556 nan 8.250 nan 0.000 0.467 160 K N 4.879 125.073 120.400 -0.343 0.000 2.473 160 K HA -0.091 4.229 4.320 0.000 0.000 0.277 160 K C 0.506 176.987 176.600 -0.199 0.000 1.052 160 K CA 0.754 56.560 56.287 -0.802 0.000 1.114 160 K CB -0.083 31.492 32.500 -1.540 0.000 0.869 160 K HN 0.553 nan 8.250 nan 0.000 0.481 161 M N 0.080 119.785 119.600 0.175 0.000 2.522 161 M HA 0.361 4.841 4.480 0.000 0.000 0.171 161 M C -0.556 175.909 176.300 0.275 0.000 0.944 161 M CA -0.548 54.901 55.300 0.249 0.000 0.844 161 M CB 1.091 33.793 32.600 0.170 0.000 2.871 161 M HN 0.690 nan 8.290 nan 0.000 0.391 162 A N 2.015 124.974 122.820 0.230 0.000 6.048 162 A HA 0.245 4.565 4.320 0.000 0.000 0.289 162 A C 0.785 178.393 177.584 0.040 0.000 1.956 162 A CA 1.551 53.638 52.037 0.083 0.000 0.733 162 A CB -2.174 16.876 19.000 0.083 0.000 1.204 162 A HN 3.154 nan 8.150 nan 0.000 0.387 163 G N -2.532 106.259 108.800 -0.014 0.000 3.055 163 G HA2 0.476 4.436 3.960 0.000 0.000 0.686 163 G HA3 0.476 4.436 3.960 0.000 0.000 0.686 163 G C -0.390 174.426 174.900 -0.141 0.000 1.087 163 G CA 0.840 45.915 45.100 -0.042 0.000 0.779 163 G HN 2.560 nan 8.290 nan 0.000 0.599 164 Q N 0.830 120.553 119.800 -0.128 0.000 3.237 164 Q HA 0.089 4.429 4.340 0.000 0.000 0.397 164 Q C 0.448 176.292 176.000 -0.260 0.000 1.085 164 Q CA 1.708 57.401 55.803 -0.183 0.000 1.207 164 Q CB 0.095 28.760 28.738 -0.122 0.000 1.109 164 Q HN 1.155 nan 8.270 nan 0.000 0.476 165 M N 4.843 124.226 119.600 -0.361 0.000 2.006 165 M HA 0.612 5.092 4.480 0.000 0.000 0.314 165 M C -0.560 175.548 176.300 -0.319 0.000 0.926 165 M CA 0.520 55.588 55.300 -0.388 0.000 0.906 165 M CB 0.410 32.705 32.600 -0.510 0.000 1.422 165 M HN 0.804 nan 8.290 nan 0.000 0.397 166 G N 2.189 110.856 108.800 -0.222 0.000 2.368 166 G HA2 0.037 3.997 3.960 0.000 0.000 0.302 166 G HA3 0.037 3.997 3.960 0.000 0.000 0.302 166 G C -1.562 173.271 174.900 -0.112 0.000 1.329 166 G CA -1.113 43.891 45.100 -0.161 0.000 0.935 166 G HN 0.710 nan 8.290 nan 0.000 0.590 167 N N 0.850 119.502 118.700 -0.081 0.000 2.527 167 N HA -0.127 4.613 4.740 0.000 0.000 0.293 167 N C -0.296 175.184 175.510 -0.052 0.000 1.283 167 N CA 2.099 55.116 53.050 -0.055 0.000 0.702 167 N CB -0.991 37.467 38.487 -0.048 0.000 0.937 167 N HN 1.227 nan 8.380 nan 0.000 0.536 168 E N -0.662 119.511 120.200 -0.044 0.000 2.883 168 E HA 0.208 4.558 4.350 0.000 0.000 0.355 168 E C 0.506 177.087 176.600 -0.031 0.000 0.939 168 E CA -0.862 55.515 56.400 -0.038 0.000 0.783 168 E CB 0.968 30.637 29.700 -0.051 0.000 1.361 168 E HN 0.175 nan 8.360 nan 0.000 0.413 169 R N 0.906 121.394 120.500 -0.020 0.000 2.310 169 R HA -0.321 4.019 4.340 0.000 0.000 0.200 169 R C 0.784 177.070 176.300 -0.023 0.000 1.076 169 R CA 2.927 59.017 56.100 -0.016 0.000 0.499 169 R CB -2.041 28.251 30.300 -0.013 0.000 0.797 169 R HN 1.217 nan 8.270 nan 0.000 0.279 170 V N -1.398 118.501 119.914 -0.024 0.000 4.760 170 V HA -0.247 3.873 4.120 0.000 0.000 0.419 170 V C 0.450 176.529 176.094 -0.025 0.000 0.686 170 V CA 1.296 63.580 62.300 -0.026 0.000 1.642 170 V CB -1.448 30.355 31.823 -0.034 0.000 1.965 170 V HN 0.665 nan 8.190 nan 0.000 0.481 171 T N 2.905 117.446 114.554 -0.022 0.000 3.225 171 T HA 0.663 5.013 4.350 0.000 0.000 0.347 171 T C 0.869 175.553 174.700 -0.026 0.000 1.254 171 T CA 0.764 62.850 62.100 -0.024 0.000 0.950 171 T CB 1.389 70.245 68.868 -0.020 0.000 1.873 171 T HN 1.232 nan 8.240 nan 0.000 0.563 172 V N -0.897 119.000 119.914 -0.029 0.000 3.154 172 V HA 0.311 4.431 4.120 0.000 0.000 0.221 172 V C -0.402 175.675 176.094 -0.029 0.000 1.504 172 V CA -0.111 62.171 62.300 -0.030 0.000 1.243 172 V CB -0.306 31.495 31.823 -0.037 0.000 1.115 172 V HN 0.983 nan 8.190 nan 0.000 0.481 173 Q N 0.495 120.275 119.800 -0.034 0.000 3.243 173 Q HA -0.157 4.183 4.340 0.000 0.000 0.024 173 Q C 0.311 176.288 176.000 -0.038 0.000 1.715 173 Q CA 0.619 56.402 55.803 -0.033 0.000 0.237 173 Q CB -0.927 27.798 28.738 -0.022 0.000 0.590 173 Q HN 0.729 nan 8.270 nan 0.000 0.322 174 S N 0.536 116.211 115.700 -0.043 0.000 3.973 174 S HA -0.247 4.223 4.470 0.000 0.000 0.627 174 S C -0.344 174.221 174.600 -0.058 0.000 2.126 174 S CA 0.879 59.053 58.200 -0.045 0.000 4.069 174 S CB -0.841 62.340 63.200 -0.033 0.000 0.220 174 S HN 1.544 nan 8.310 nan 0.000 0.739 175 L N 0.776 121.968 121.223 -0.051 0.000 2.586 175 L HA -0.100 4.240 4.340 0.000 0.000 0.690 175 L C -0.543 176.291 176.870 -0.061 0.000 1.053 175 L CA 0.375 55.181 54.840 -0.056 0.000 1.383 175 L CB -1.153 40.867 42.059 -0.065 0.000 2.057 175 L HN 0.711 nan 8.230 nan 0.000 0.951 176 D N 1.852 122.223 120.400 -0.048 0.000 2.583 176 D HA 0.179 4.819 4.640 0.000 0.000 0.232 176 D C 0.668 176.939 176.300 -0.049 0.000 1.128 176 D CA 0.440 54.413 54.000 -0.044 0.000 0.859 176 D CB 0.940 41.720 40.800 -0.033 0.000 1.169 176 D HN 0.341 nan 8.370 nan 0.000 0.481 177 V N 0.793 120.678 119.914 -0.049 0.000 2.649 177 V HA 0.164 4.284 4.120 0.000 0.000 0.292 177 V C 0.855 176.934 176.094 -0.025 0.000 1.055 177 V CA -0.541 61.731 62.300 -0.046 0.000 1.023 177 V CB 1.411 33.206 31.823 -0.046 0.000 0.992 177 V HN 0.359 nan 8.190 nan 0.000 0.480 178 V N 3.815 123.717 119.914 -0.020 0.000 2.543 178 V HA 0.339 4.459 4.120 0.000 0.000 0.232 178 V C 1.048 177.142 176.094 0.001 0.000 1.087 178 V CA 0.622 62.916 62.300 -0.010 0.000 1.113 178 V CB -0.343 31.473 31.823 -0.011 0.000 0.779 178 V HN 0.929 nan 8.190 nan 0.000 0.495 179 R N 0.073 120.576 120.500 0.005 0.000 2.575 179 R HA 0.485 4.825 4.340 0.000 0.000 0.293 179 R C -0.731 175.582 176.300 0.023 0.000 0.983 179 R CA -0.288 55.821 56.100 0.014 0.000 0.887 179 R CB 2.248 32.557 30.300 0.015 0.000 1.184 179 R HN 0.191 nan 8.270 nan 0.000 0.445 180 V N -0.481 119.452 119.914 0.032 0.000 3.249 180 V HA 0.003 4.123 4.120 0.000 0.000 0.338 180 V C 0.575 176.689 176.094 0.035 0.000 1.363 180 V CA -0.339 61.990 62.300 0.048 0.000 1.205 180 V CB -0.580 31.282 31.823 0.065 0.000 1.164 180 V HN 0.662 nan 8.190 nan 0.000 0.458 181 D N 2.807 123.222 120.400 0.025 0.000 2.899 181 D HA 0.019 4.659 4.640 0.000 0.000 0.254 181 D C 0.682 176.992 176.300 0.018 0.000 1.320 181 D CA 0.938 54.950 54.000 0.019 0.000 0.929 181 D CB 0.681 41.491 40.800 0.017 0.000 1.148 181 D HN 0.517 nan 8.370 nan 0.000 0.571 182 A N 3.831 126.659 122.820 0.013 0.000 2.445 182 A HA 0.334 4.654 4.320 0.000 0.000 0.270 182 A C 0.805 178.394 177.584 0.008 0.000 1.495 182 A CA 0.094 52.136 52.037 0.009 0.000 0.840 182 A CB 0.153 19.154 19.000 0.001 0.000 1.472 182 A HN 0.680 nan 8.150 nan 0.000 0.541 183 E N -1.769 118.435 120.200 0.006 0.000 2.722 183 E HA -0.280 4.070 4.350 0.000 0.000 0.265 183 E C 0.099 176.704 176.600 0.009 0.000 1.081 183 E CA 0.995 57.399 56.400 0.007 0.000 0.781 183 E CB -1.487 28.217 29.700 0.007 0.000 1.372 183 E HN 0.695 nan 8.360 nan 0.000 0.423 184 R N -1.993 118.513 120.500 0.011 0.000 2.401 184 R HA 0.049 4.389 4.340 0.000 0.000 0.152 184 R C -0.413 175.895 176.300 0.014 0.000 0.549 184 R CA -0.241 55.866 56.100 0.012 0.000 0.764 184 R CB -0.653 29.655 30.300 0.012 0.000 1.258 184 R HN 0.010 nan 8.270 nan 0.000 0.520 185 N N 1.036 119.744 118.700 0.013 0.000 2.699 185 N HA -0.205 4.535 4.740 0.000 0.000 0.256 185 N C -1.097 174.425 175.510 0.019 0.000 0.993 185 N CA 1.003 54.062 53.050 0.015 0.000 0.759 185 N CB -0.649 37.847 38.487 0.015 0.000 0.906 185 N HN 0.314 nan 8.380 nan 0.000 0.541 186 L N 0.482 121.718 121.223 0.021 0.000 2.346 186 L HA 0.699 5.039 4.340 0.000 0.000 0.276 186 L C -0.484 176.404 176.870 0.031 0.000 1.006 186 L CA -0.856 53.997 54.840 0.022 0.000 0.817 186 L CB 1.804 43.873 42.059 0.018 0.000 1.272 186 L HN 0.267 nan 8.230 nan 0.000 0.421 187 L N 5.000 126.240 121.223 0.029 0.000 2.505 187 L HA 0.629 4.969 4.340 0.000 0.000 0.266 187 L C -1.898 174.975 176.870 0.006 0.000 0.954 187 L CA -0.283 54.576 54.840 0.031 0.000 0.852 187 L CB 1.815 43.909 42.059 0.059 0.000 1.282 187 L HN 0.406 nan 8.230 nan 0.000 0.403 188 L N 5.840 127.062 121.223 -0.002 0.000 2.341 188 L HA 0.786 5.126 4.340 0.000 0.000 0.278 188 L C 0.203 177.055 176.870 -0.030 0.000 1.005 188 L CA -1.022 53.810 54.840 -0.014 0.000 0.818 188 L CB 1.778 43.834 42.059 -0.006 0.000 1.259 188 L HN 0.594 nan 8.230 nan 0.000 0.418 189 V N -0.153 119.736 119.914 -0.041 0.000 3.488 189 V HA 0.502 4.622 4.120 0.000 0.000 0.291 189 V C 0.962 177.029 176.094 -0.045 0.000 1.163 189 V CA -0.661 61.606 62.300 -0.054 0.000 0.971 189 V CB 1.294 33.077 31.823 -0.066 0.000 1.245 189 V HN 0.645 nan 8.190 nan 0.000 0.456 190 K N 0.327 120.698 120.400 -0.048 0.000 2.243 190 K HA 0.317 4.637 4.320 0.000 0.000 0.201 190 K C 0.597 177.172 176.600 -0.043 0.000 1.051 190 K CA 1.271 57.532 56.287 -0.044 0.000 0.970 190 K CB -0.040 32.434 32.500 -0.043 0.000 0.755 190 K HN 1.441 nan 8.250 nan 0.000 0.465 191 G N -1.407 107.368 108.800 -0.042 0.000 2.348 191 G HA2 0.349 4.309 3.960 0.000 0.000 0.606 191 G HA3 0.349 4.309 3.960 0.000 0.000 0.606 191 G C -1.124 173.755 174.900 -0.035 0.000 1.466 191 G CA -0.091 44.986 45.100 -0.038 0.000 0.950 191 G HN 0.598 nan 8.290 nan 0.000 0.657 192 A N -1.589 121.213 122.820 -0.031 0.000 2.026 192 A HA 0.401 4.721 4.320 0.000 0.000 0.259 192 A C 0.837 178.402 177.584 -0.031 0.000 1.374 192 A CA 1.336 53.356 52.037 -0.028 0.000 0.717 192 A CB -1.914 17.070 19.000 -0.026 0.000 1.187 192 A HN 2.592 nan 8.150 nan 0.000 0.296 193 V N 0.497 120.392 119.914 -0.031 0.000 2.864 193 V HA 0.984 5.104 4.120 0.000 0.000 0.314 193 V C -1.150 174.926 176.094 -0.030 0.000 1.073 193 V CA -1.565 60.715 62.300 -0.034 0.000 0.956 193 V CB 1.653 33.452 31.823 -0.040 0.000 1.023 193 V HN 0.784 nan 8.190 nan 0.000 0.435 194 P HA 0.325 nan 4.420 nan 0.000 0.281 194 P C 0.507 177.791 177.300 -0.026 0.000 1.274 194 P CA 1.426 64.508 63.100 -0.029 0.000 0.794 194 P CB -0.166 31.515 31.700 -0.031 0.000 1.201 195 G N -1.714 107.072 108.800 -0.024 0.000 2.829 195 G HA2 0.215 4.175 3.960 0.000 0.000 0.628 195 G HA3 0.215 4.175 3.960 0.000 0.000 0.628 195 G C -0.490 174.401 174.900 -0.015 0.000 1.412 195 G CA -0.179 44.910 45.100 -0.018 0.000 0.864 195 G HN 0.797 nan 8.290 nan 0.000 0.544 196 A N 0.485 123.299 122.820 -0.009 0.000 3.410 196 A HA 0.854 5.174 4.320 0.000 0.000 0.276 196 A C 0.636 178.219 177.584 -0.002 0.000 0.995 196 A CA 1.083 53.117 52.037 -0.006 0.000 0.934 196 A CB -0.206 18.791 19.000 -0.004 0.000 1.191 196 A HN 2.683 nan 8.150 nan 0.000 0.511 197 T N -0.980 113.572 114.554 -0.003 0.000 0.541 197 T HA 0.153 4.503 4.350 0.000 0.000 0.774 197 T C 1.441 176.142 174.700 0.003 0.000 0.992 197 T CA 0.958 63.057 62.100 -0.000 0.000 4.077 197 T CB -1.056 67.814 68.868 0.002 0.000 2.303 197 T HN 2.389 nan 8.240 nan 0.000 0.398 198 G N 0.976 109.779 108.800 0.005 0.000 2.244 198 G HA2 -0.233 3.727 3.960 0.000 0.000 0.274 198 G HA3 -0.233 3.727 3.960 0.000 0.000 0.274 198 G C 0.214 175.122 174.900 0.013 0.000 1.002 198 G CA 0.768 45.875 45.100 0.011 0.000 0.740 198 G HN 1.448 nan 8.290 nan 0.000 0.516 199 S N 0.040 115.742 115.700 0.003 0.000 2.616 199 S HA 0.487 4.957 4.470 0.000 0.000 0.277 199 S C -0.246 174.346 174.600 -0.012 0.000 1.234 199 S CA -0.622 57.579 58.200 0.003 0.000 1.028 199 S CB 1.381 64.578 63.200 -0.005 0.000 0.988 199 S HN 0.250 nan 8.310 nan 0.000 0.522 200 D N 2.134 122.531 120.400 -0.006 0.000 2.336 200 D HA 0.401 5.041 4.640 0.000 0.000 0.249 200 D C -0.456 175.783 176.300 -0.102 0.000 1.213 200 D CA 0.067 54.030 54.000 -0.063 0.000 0.870 200 D CB 0.240 41.049 40.800 0.015 0.000 1.076 200 D HN 0.273 nan 8.370 nan 0.000 0.483 201 L N 1.822 122.960 121.223 -0.141 0.000 2.330 201 L HA 0.572 4.912 4.340 0.000 0.000 0.271 201 L C -0.196 176.583 176.870 -0.151 0.000 1.013 201 L CA -1.145 53.627 54.840 -0.114 0.000 0.816 201 L CB 1.460 43.475 42.059 -0.073 0.000 1.287 201 L HN 0.130 nan 8.230 nan 0.000 0.435 202 I N 2.431 122.945 120.570 -0.092 0.000 2.557 202 I HA 0.191 4.361 4.170 0.000 0.000 0.277 202 I C -0.066 176.082 176.117 0.053 0.000 1.106 202 I CA -0.116 61.169 61.300 -0.025 0.000 1.180 202 I CB 1.393 39.357 38.000 -0.061 0.000 1.392 202 I HN 0.248 nan 8.210 nan 0.000 0.506 203 V N 6.701 126.649 119.914 0.057 0.000 2.555 203 V HA 0.596 4.716 4.120 0.000 0.000 0.286 203 V C -0.107 176.009 176.094 0.037 0.000 1.044 203 V CA 0.294 62.574 62.300 -0.034 0.000 1.026 203 V CB 0.687 32.437 31.823 -0.121 0.000 0.981 203 V HN 0.819 nan 8.190 nan 0.000 0.480 204 K N 6.296 126.629 120.400 -0.113 0.000 2.579 204 K HA 0.647 4.967 4.320 0.000 0.000 0.284 204 K C -3.175 173.357 176.600 -0.113 0.000 0.990 204 K CA -1.784 54.521 56.287 0.030 0.000 0.880 204 K CB 1.766 34.423 32.500 0.262 0.000 1.488 204 K HN 0.315 nan 8.250 nan 0.000 0.425 205 P HA -0.047 nan 4.420 nan 0.000 0.264 205 P C -0.384 176.913 177.300 -0.005 0.000 1.193 205 P CA 0.138 63.234 63.100 -0.006 0.000 0.763 205 P CB 0.665 32.419 31.700 0.091 0.000 0.810 206 A N 4.161 126.962 122.820 -0.032 0.000 2.545 206 A HA 0.076 4.396 4.320 0.000 0.000 0.253 206 A C 1.620 179.204 177.584 0.001 0.000 1.074 206 A CA -0.226 51.799 52.037 -0.020 0.000 0.760 206 A CB -0.450 18.532 19.000 -0.030 0.000 1.005 206 A HN 0.438 nan 8.150 nan 0.000 0.506 207 V N 3.084 123.004 119.914 0.009 0.000 2.720 207 V HA -0.136 3.984 4.120 0.000 0.000 0.256 207 V C 1.385 177.484 176.094 0.008 0.000 1.082 207 V CA 1.648 63.957 62.300 0.015 0.000 1.101 207 V CB -1.091 30.742 31.823 0.018 0.000 0.693 207 V HN 0.770 nan 8.190 nan 0.000 0.479 208 K N -0.049 120.352 120.400 0.002 0.000 2.138 208 K HA 0.557 4.877 4.320 0.000 0.000 0.251 208 K C 0.540 177.140 176.600 -0.001 0.000 1.015 208 K CA 0.067 56.353 56.287 -0.001 0.000 0.917 208 K CB 0.857 33.354 32.500 -0.005 0.000 1.021 208 K HN 0.327 nan 8.250 nan 0.000 0.485 209 A N 0.000 122.819 122.820 -0.001 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 209 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486