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 3iej_1_A DATA FIRST_RESID -1 DATA SEQUENCE AALPDSVDWR EKGCVTEVKY QGScGASWAF SAVGALEAQL KLKTGKLVSL DATA SEQUENCE SAQNLVDcST EKYGNKGcNG GFMTTAFQYI IDNKGIDSDA SYPYKAMDQK DATA SEQUENCE cQYDSKYRAA TCSKYTELPY GREDVLKEAV ANKGPVSVGV DARHPSFFLY DATA SEQUENCE RSGVYYEPSc TQNVNHGVLV VGYGDLNGKE YWLVKNSWGH NFGEEGYIRM DATA SEQUENCE ARNKGNHcGI ASFPSYPEIL Q 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 -1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 -1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 0 A N 1.556 124.379 122.820 0.005 0.000 2.538 0 A HA 0.620 4.938 4.320 -0.003 0.000 0.269 0 A C -0.125 177.473 177.584 0.023 0.000 1.231 0 A CA 0.288 52.332 52.037 0.012 0.000 0.948 0 A CB 0.064 19.072 19.000 0.014 0.000 1.110 0 A HN 0.694 nan 8.150 nan 0.000 0.529 1 L N 0.171 121.411 121.223 0.028 0.000 2.319 1 L HA 0.595 4.934 4.340 -0.003 0.000 0.267 1 L C -2.445 174.466 176.870 0.068 0.000 1.011 1 L CA -2.341 52.535 54.840 0.060 0.000 0.818 1 L CB 0.894 42.994 42.059 0.068 0.000 1.316 1 L HN -0.040 nan 8.230 nan 0.000 0.432 2 P HA 0.135 nan 4.420 nan 0.000 0.268 2 P C -0.012 177.362 177.300 0.124 0.000 1.204 2 P CA -0.167 62.959 63.100 0.044 0.000 0.768 2 P CB 0.555 32.227 31.700 -0.046 0.000 0.842 3 D N 0.173 120.600 120.400 0.046 0.000 2.228 3 D HA -0.073 4.566 4.640 -0.003 0.000 0.203 3 D C 0.025 176.346 176.300 0.035 0.000 0.988 3 D CA 1.507 55.536 54.000 0.049 0.000 0.864 3 D CB 0.100 40.889 40.800 -0.018 0.000 0.928 3 D HN 0.291 nan 8.370 nan 0.000 0.469 4 S N -1.012 114.600 115.700 -0.147 0.000 2.536 4 S HA 0.545 5.013 4.470 -0.003 0.000 0.271 4 S C -0.532 173.704 174.600 -0.607 0.000 1.134 4 S CA -0.999 56.965 58.200 -0.393 0.000 0.897 4 S CB 2.915 65.978 63.200 -0.229 0.000 1.094 4 S HN 0.037 nan 8.310 nan 0.000 0.473 5 V N -0.739 118.618 119.914 -0.929 0.000 2.962 5 V HA 0.934 5.052 4.120 -0.003 0.000 0.313 5 V C -1.750 174.055 176.094 -0.481 0.000 1.099 5 V CA -0.652 61.211 62.300 -0.728 0.000 0.971 5 V CB 2.240 33.577 31.823 -0.811 0.000 1.028 5 V HN 0.835 nan 8.190 nan 0.000 0.430 6 D N 1.985 122.128 120.400 -0.429 0.000 2.470 6 D HA 0.321 4.959 4.640 -0.003 0.000 0.233 6 D C -0.230 175.934 176.300 -0.228 0.000 1.372 6 D CA -0.355 53.513 54.000 -0.220 0.000 0.994 6 D CB 1.320 42.039 40.800 -0.136 0.000 1.377 6 D HN 0.688 nan 8.370 nan 0.000 0.586 7 W N 2.660 123.956 121.300 -0.007 0.000 2.519 7 W HA 0.052 4.710 4.660 -0.003 0.000 0.266 7 W C 2.207 178.735 176.519 0.015 0.000 1.253 7 W CA 0.012 57.363 57.345 0.009 0.000 1.274 7 W CB 0.194 29.674 29.460 0.033 0.000 1.114 7 W HN 0.306 nan 8.180 nan 0.000 0.596 8 R N 0.585 121.201 120.500 0.194 0.000 2.117 8 R HA -0.205 4.134 4.340 -0.003 0.000 0.243 8 R C 1.608 177.948 176.300 0.067 0.000 1.143 8 R CA 1.809 57.976 56.100 0.113 0.000 0.968 8 R CB -0.586 29.724 30.300 0.017 0.000 0.863 8 R HN 0.344 nan 8.270 nan 0.000 0.444 9 E N 0.444 120.650 120.200 0.011 0.000 2.338 9 E HA -0.149 4.200 4.350 -0.003 0.000 0.197 9 E C 0.873 177.477 176.600 0.008 0.000 1.007 9 E CA 0.862 57.252 56.400 -0.018 0.000 0.849 9 E CB 0.146 29.800 29.700 -0.077 0.000 0.774 9 E HN 0.190 nan 8.360 nan 0.000 0.506 10 K N -0.407 120.031 120.400 0.064 0.000 2.446 10 K HA 0.143 4.462 4.320 -0.003 0.000 0.203 10 K C 0.503 177.186 176.600 0.137 0.000 1.027 10 K CA 0.344 56.700 56.287 0.113 0.000 1.166 10 K CB 0.903 33.529 32.500 0.210 0.000 0.869 10 K HN 0.130 nan 8.250 nan 0.000 0.504 11 G N 0.300 109.168 108.800 0.113 0.000 2.323 11 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.292 11 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.292 11 G C 0.607 175.579 174.900 0.121 0.000 1.040 11 G CA 0.450 45.613 45.100 0.104 0.000 0.942 11 G HN 0.473 nan 8.290 nan 0.000 0.506 12 C N -0.657 118.742 119.300 0.164 0.000 3.038 12 C HA 0.483 4.942 4.460 -0.003 0.000 0.279 12 C C 1.127 176.186 174.990 0.114 0.000 1.276 12 C CA -0.007 59.092 59.018 0.135 0.000 1.697 12 C CB -0.326 27.514 27.740 0.167 0.000 2.032 12 C HN 0.448 nan 8.230 nan 0.000 0.636 13 V N 1.773 121.773 119.914 0.143 0.000 2.555 13 V HA 0.458 4.576 4.120 -0.003 0.000 0.302 13 V C 0.612 176.785 176.094 0.130 0.000 1.038 13 V CA -0.274 62.114 62.300 0.147 0.000 0.887 13 V CB 1.812 33.764 31.823 0.215 0.000 0.991 13 V HN 0.450 nan 8.190 nan 0.000 0.434 14 T N 1.126 115.745 114.554 0.109 0.000 2.732 14 T HA 0.351 4.700 4.350 -0.003 0.000 0.287 14 T C 0.132 174.903 174.700 0.119 0.000 0.993 14 T CA -0.657 61.504 62.100 0.102 0.000 0.966 14 T CB 0.715 69.632 68.868 0.082 0.000 1.047 14 T HN 0.581 nan 8.240 nan 0.000 0.527 15 E N 0.380 120.653 120.200 0.122 0.000 2.398 15 E HA 0.178 4.527 4.350 -0.003 0.000 0.263 15 E C -0.022 176.606 176.600 0.046 0.000 1.046 15 E CA -0.171 56.321 56.400 0.152 0.000 0.908 15 E CB 0.912 30.737 29.700 0.208 0.000 0.963 15 E HN 0.469 nan 8.360 nan 0.000 0.431 16 V N 4.245 124.114 119.914 -0.076 0.000 2.673 16 V HA -0.066 4.052 4.120 -0.003 0.000 0.303 16 V C 0.814 176.772 176.094 -0.227 0.000 1.046 16 V CA 0.498 62.609 62.300 -0.315 0.000 1.126 16 V CB 0.330 31.775 31.823 -0.629 0.000 0.934 16 V HN 0.452 nan 8.190 nan 0.000 0.487 17 K N 3.383 123.607 120.400 -0.294 0.000 2.288 17 K HA 0.475 4.794 4.320 -0.003 0.000 0.234 17 K C -1.011 175.409 176.600 -0.301 0.000 1.037 17 K CA -0.757 55.353 56.287 -0.294 0.000 0.914 17 K CB 1.631 33.807 32.500 -0.540 0.000 1.197 17 K HN 0.605 nan 8.250 nan 0.000 0.471 18 Y N 1.763 121.859 120.300 -0.339 0.000 2.363 18 Y HA 0.067 4.616 4.550 -0.002 0.000 0.325 18 Y C 1.244 177.071 175.900 -0.121 0.000 0.984 18 Y CA -0.297 57.715 58.100 -0.147 0.000 1.248 18 Y CB 1.178 39.656 38.460 0.030 0.000 1.116 18 Y HN 0.604 nan 8.280 nan 0.000 0.470 19 Q N 4.459 124.022 119.800 -0.394 0.000 2.245 19 Q HA 0.255 4.594 4.340 -0.003 0.000 0.201 19 Q C 1.273 177.358 176.000 0.141 0.000 0.955 19 Q CA 0.861 56.637 55.803 -0.046 0.000 0.870 19 Q CB 0.181 28.923 28.738 0.006 0.000 0.945 19 Q HN 0.937 nan 8.270 nan 0.000 0.461 20 G N 1.709 110.282 108.800 -0.379 0.000 2.574 20 G HA2 -0.431 3.527 3.960 -0.003 0.000 0.286 20 G HA3 -0.431 3.527 3.960 -0.003 0.000 0.286 20 G C 0.607 175.478 174.900 -0.049 0.000 1.212 20 G CA 1.021 45.993 45.100 -0.213 0.000 0.979 20 G HN 0.823 nan 8.290 nan 0.000 0.557 21 S N -1.178 114.546 115.700 0.041 0.000 2.597 21 S HA 0.403 4.872 4.470 -0.003 0.000 0.224 21 S C 0.830 175.470 174.600 0.065 0.000 0.955 21 S CA 0.860 59.082 58.200 0.035 0.000 0.933 21 S CB -0.252 62.965 63.200 0.028 0.000 0.788 21 S HN 1.665 nan 8.310 nan 0.000 0.488 22 c N 2.226 120.894 118.600 0.113 0.000 2.319 22 c HA 0.802 5.370 4.570 -0.003 0.000 0.335 22 c C 1.169 175.368 174.090 0.182 0.000 1.274 22 c CA -0.440 55.972 56.329 0.139 0.000 1.806 22 c CB -0.171 42.425 42.510 0.144 0.000 2.329 22 c HN 0.567 nan 8.230 nan 0.000 0.524 23 G N 4.453 113.354 108.800 0.168 0.000 3.343 23 G HA2 0.468 4.426 3.960 -0.003 0.000 0.264 23 G HA3 0.468 4.426 3.960 -0.003 0.000 0.264 23 G C 0.593 175.637 174.900 0.239 0.000 0.884 23 G CA 0.391 45.611 45.100 0.200 0.000 1.916 23 G HN 1.369 nan 8.290 nan 0.000 0.618 24 A N 1.049 123.940 122.820 0.118 0.000 2.574 24 A HA 0.377 4.695 4.320 -0.003 0.000 0.283 24 A C 2.178 179.572 177.584 -0.317 0.000 1.270 24 A CA 0.649 52.531 52.037 -0.258 0.000 0.945 24 A CB -0.062 18.826 19.000 -0.188 0.000 1.127 24 A HN 0.747 nan 8.150 nan 0.000 0.522 25 S N 0.453 116.119 115.700 -0.057 0.000 2.383 25 S HA -0.229 4.239 4.470 -0.003 0.000 0.229 25 S C 1.910 176.376 174.600 -0.223 0.000 1.030 25 S CA 1.325 59.437 58.200 -0.146 0.000 1.002 25 S CB -0.954 62.041 63.200 -0.341 0.000 0.829 25 S HN 0.920 nan 8.310 nan 0.000 0.467 26 W N 2.218 123.377 121.300 -0.235 0.000 2.363 26 W HA 0.110 4.767 4.660 -0.005 0.000 0.296 26 W C 2.166 178.514 176.519 -0.285 0.000 1.212 26 W CA 0.821 58.002 57.345 -0.274 0.000 1.260 26 W CB -1.274 28.004 29.460 -0.304 0.000 1.131 26 W HN 0.442 nan 8.180 nan 0.000 0.530 27 A N 0.634 122.730 122.820 -1.207 0.000 1.930 27 A HA -0.009 4.309 4.320 -0.003 0.000 0.215 27 A C 1.904 179.024 177.584 -0.773 0.000 1.176 27 A CA 1.124 52.454 52.037 -1.179 0.000 0.632 27 A CB -1.333 16.710 19.000 -1.595 0.000 0.819 27 A HN 0.227 nan 8.150 nan 0.000 0.445 28 F N -0.102 119.525 119.950 -0.538 0.000 2.146 28 F HA -0.135 4.391 4.527 -0.003 0.000 0.298 28 F C 2.966 178.594 175.800 -0.287 0.000 1.096 28 F CA 1.435 59.199 58.000 -0.394 0.000 1.275 28 F CB -0.309 38.443 39.000 -0.414 0.000 1.008 28 F HN 0.258 nan 8.300 nan 0.000 0.480 29 S N 0.106 115.737 115.700 -0.115 0.000 2.353 29 S HA -0.262 4.206 4.470 -0.003 0.000 0.222 29 S C 2.322 176.894 174.600 -0.047 0.000 1.035 29 S CA 1.378 59.520 58.200 -0.097 0.000 1.025 29 S CB -0.646 62.480 63.200 -0.124 0.000 0.902 29 S HN 0.323 nan 8.310 nan 0.000 0.440 30 A N 1.206 123.948 122.820 -0.129 0.000 1.865 30 A HA -0.090 4.229 4.320 -0.003 0.000 0.217 30 A C 2.493 180.141 177.584 0.106 0.000 1.191 30 A CA 2.420 54.400 52.037 -0.096 0.000 0.623 30 A CB -1.380 17.391 19.000 -0.382 0.000 0.826 30 A HN 1.023 nan 8.150 nan 0.000 0.444 31 V N -1.751 118.142 119.914 -0.035 0.000 2.453 31 V HA 0.035 4.154 4.120 -0.003 0.000 0.247 31 V C 2.358 178.472 176.094 0.034 0.000 1.048 31 V CA 1.830 64.130 62.300 -0.000 0.000 1.049 31 V CB -1.841 29.930 31.823 -0.087 0.000 0.672 31 V HN 0.457 nan 8.190 nan 0.000 0.457 32 G N 0.571 109.387 108.800 0.027 0.000 2.529 32 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.219 32 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.219 32 G C 1.757 176.684 174.900 0.045 0.000 1.177 32 G CA 1.788 46.910 45.100 0.036 0.000 0.773 32 G HN 0.937 nan 8.290 nan 0.000 0.573 33 A N 0.026 122.894 122.820 0.080 0.000 1.902 33 A HA 0.106 4.425 4.320 -0.003 0.000 0.217 33 A C 2.370 179.965 177.584 0.020 0.000 1.181 33 A CA 1.697 53.776 52.037 0.070 0.000 0.623 33 A CB -0.392 18.715 19.000 0.179 0.000 0.818 33 A HN 0.447 nan 8.150 nan 0.000 0.443 34 L N -0.014 121.248 121.223 0.064 0.000 2.156 34 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 34 L C 2.066 178.938 176.870 0.004 0.000 1.095 34 L CA 1.974 56.824 54.840 0.017 0.000 0.770 34 L CB -0.525 41.577 42.059 0.071 0.000 0.914 34 L HN 0.499 nan 8.230 nan 0.000 0.439 35 E N -0.421 119.789 120.200 0.018 0.000 2.118 35 E HA -0.224 4.124 4.350 -0.003 0.000 0.195 35 E C 2.194 178.790 176.600 -0.007 0.000 0.992 35 E CA 1.232 57.642 56.400 0.016 0.000 0.804 35 E CB -0.298 29.421 29.700 0.032 0.000 0.741 35 E HN 0.638 nan 8.360 nan 0.000 0.458 36 A N 0.992 123.787 122.820 -0.041 0.000 1.930 36 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 36 A C 2.084 179.594 177.584 -0.124 0.000 1.175 36 A CA 1.020 52.996 52.037 -0.100 0.000 0.627 36 A CB -0.184 18.692 19.000 -0.207 0.000 0.815 36 A HN 0.088 nan 8.150 nan 0.000 0.443 37 Q N -0.884 118.849 119.800 -0.111 0.000 2.119 37 Q HA -0.112 4.227 4.340 -0.003 0.000 0.201 37 Q C 2.056 178.024 176.000 -0.054 0.000 0.972 37 Q CA 1.193 56.937 55.803 -0.099 0.000 0.847 37 Q CB -0.573 28.113 28.738 -0.087 0.000 0.903 37 Q HN 0.582 nan 8.270 nan 0.000 0.433 38 L N 1.277 122.482 121.223 -0.031 0.000 2.093 38 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 38 L C 2.213 179.083 176.870 -0.000 0.000 1.085 38 L CA 1.735 56.571 54.840 -0.007 0.000 0.755 38 L CB -0.364 41.700 42.059 0.009 0.000 0.904 38 L HN -0.019 nan 8.230 nan 0.000 0.435 39 K N -0.598 119.801 120.400 -0.002 0.000 2.001 39 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 39 K C 2.067 178.675 176.600 0.013 0.000 1.048 39 K CA 1.204 57.499 56.287 0.014 0.000 0.932 39 K CB -0.430 32.085 32.500 0.025 0.000 0.715 39 K HN 0.224 nan 8.250 nan 0.000 0.437 40 L N 1.699 122.917 121.223 -0.008 0.000 2.013 40 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 40 L C 2.509 179.382 176.870 0.005 0.000 1.073 40 L CA 1.832 56.671 54.840 -0.002 0.000 0.753 40 L CB -1.263 40.769 42.059 -0.046 0.000 0.890 40 L HN 0.195 nan 8.230 nan 0.000 0.432 41 K N -0.312 120.085 120.400 -0.005 0.000 2.002 41 K HA -0.153 4.166 4.320 -0.003 0.000 0.209 41 K C 1.843 178.449 176.600 0.010 0.000 1.048 41 K CA 2.209 58.497 56.287 0.001 0.000 0.930 41 K CB -0.241 32.257 32.500 -0.004 0.000 0.714 41 K HN 0.451 nan 8.250 nan 0.000 0.438 42 T N -4.361 110.201 114.554 0.013 0.000 3.023 42 T HA 0.286 4.634 4.350 -0.003 0.000 0.253 42 T C 1.383 176.096 174.700 0.022 0.000 1.038 42 T CA 0.379 62.489 62.100 0.017 0.000 0.962 42 T CB 0.410 69.289 68.868 0.018 0.000 1.018 42 T HN 0.423 nan 8.240 nan 0.000 0.521 43 G N 1.720 110.535 108.800 0.025 0.000 2.220 43 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.269 43 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.269 43 G C -0.020 174.900 174.900 0.033 0.000 0.977 43 G CA 0.488 45.606 45.100 0.031 0.000 0.634 43 G HN 0.675 nan 8.290 nan 0.000 0.539 44 K N -0.163 120.255 120.400 0.031 0.000 2.185 44 K HA 0.645 4.963 4.320 -0.003 0.000 0.269 44 K C -0.416 176.208 176.600 0.039 0.000 0.987 44 K CA -0.880 55.428 56.287 0.035 0.000 0.865 44 K CB 2.068 34.588 32.500 0.034 0.000 1.090 44 K HN 0.127 nan 8.250 nan 0.000 0.450 45 L N 5.042 126.292 121.223 0.045 0.000 2.259 45 L HA 0.283 4.621 4.340 -0.003 0.000 0.288 45 L C -0.963 175.938 176.870 0.053 0.000 1.051 45 L CA -0.496 54.374 54.840 0.050 0.000 0.824 45 L CB 0.984 43.078 42.059 0.058 0.000 1.206 45 L HN 0.443 nan 8.230 nan 0.000 0.429 46 V N 1.859 121.804 119.914 0.051 0.000 2.483 46 V HA 0.586 4.704 4.120 -0.003 0.000 0.297 46 V C 0.238 176.367 176.094 0.059 0.000 1.027 46 V CA -0.536 61.798 62.300 0.057 0.000 0.855 46 V CB 1.304 33.162 31.823 0.058 0.000 0.995 46 V HN 0.701 nan 8.190 nan 0.000 0.424 47 S N 5.976 121.715 115.700 0.065 0.000 2.575 47 S HA 0.395 4.864 4.470 -0.003 0.000 0.295 47 S C -0.008 174.627 174.600 0.058 0.000 1.267 47 S CA 0.058 58.297 58.200 0.064 0.000 1.074 47 S CB -0.208 63.038 63.200 0.077 0.000 0.829 47 S HN 0.672 nan 8.310 nan 0.000 0.497 48 L N 2.213 123.458 121.223 0.038 0.000 2.352 48 L HA 0.459 4.797 4.340 -0.003 0.000 0.269 48 L C 0.708 177.560 176.870 -0.030 0.000 1.034 48 L CA -0.659 54.195 54.840 0.023 0.000 0.806 48 L CB 1.339 43.411 42.059 0.021 0.000 1.244 48 L HN 0.484 nan 8.230 nan 0.000 0.447 49 S N 0.667 116.336 115.700 -0.052 0.000 2.701 49 S HA 0.264 4.732 4.470 -0.003 0.000 0.317 49 S C 1.039 175.447 174.600 -0.320 0.000 1.149 49 S CA -0.162 57.946 58.200 -0.153 0.000 1.052 49 S CB 0.565 63.678 63.200 -0.145 0.000 1.257 49 S HN 0.684 nan 8.310 nan 0.000 0.532 50 A N 4.209 126.766 122.820 -0.438 0.000 1.978 50 A HA -0.148 4.171 4.320 -0.003 0.000 0.220 50 A C 2.065 179.278 177.584 -0.619 0.000 1.170 50 A CA 1.813 53.411 52.037 -0.732 0.000 0.636 50 A CB -0.641 17.474 19.000 -1.476 0.000 0.810 50 A HN 0.750 nan 8.150 nan 0.000 0.448 51 Q N 0.336 119.875 119.800 -0.435 0.000 2.167 51 Q HA -0.147 4.192 4.340 -0.003 0.000 0.202 51 Q C 1.777 177.394 176.000 -0.638 0.000 0.970 51 Q CA 1.988 57.571 55.803 -0.367 0.000 0.855 51 Q CB -0.627 27.994 28.738 -0.195 0.000 0.911 51 Q HN 0.817 nan 8.270 nan 0.000 0.438 52 N N -1.176 116.954 118.700 -0.950 0.000 2.104 52 N HA -0.167 4.571 4.740 -0.003 0.000 0.190 52 N C 1.540 176.790 175.510 -0.434 0.000 1.024 52 N CA 1.170 53.741 53.050 -0.799 0.000 0.853 52 N CB -0.047 38.157 38.487 -0.471 0.000 1.008 52 N HN 0.274 nan 8.380 nan 0.000 0.424 53 L N 0.085 121.044 121.223 -0.439 0.000 2.027 53 L HA -0.138 4.200 4.340 -0.003 0.000 0.206 53 L C 2.358 179.032 176.870 -0.326 0.000 1.074 53 L CA 0.762 55.342 54.840 -0.433 0.000 0.745 53 L CB -0.542 41.230 42.059 -0.478 0.000 0.898 53 L HN 0.097 nan 8.230 nan 0.000 0.433 54 V N 0.114 119.814 119.914 -0.356 0.000 2.255 54 V HA -0.322 3.796 4.120 -0.003 0.000 0.247 54 V C 2.039 178.098 176.094 -0.057 0.000 1.051 54 V CA 2.133 64.347 62.300 -0.144 0.000 1.018 54 V CB -0.551 31.172 31.823 -0.166 0.000 0.641 54 V HN 0.461 nan 8.190 nan 0.000 0.445 55 D N -1.275 119.063 120.400 -0.104 0.000 2.224 55 D HA -0.070 4.569 4.640 -0.003 0.000 0.205 55 D C 1.835 178.108 176.300 -0.045 0.000 0.965 55 D CA 1.421 55.409 54.000 -0.020 0.000 0.852 55 D CB -0.076 40.777 40.800 0.088 0.000 0.947 55 D HN 0.523 nan 8.370 nan 0.000 0.494 56 c N -0.994 117.491 118.600 -0.191 0.000 2.937 56 c HA 0.205 4.774 4.570 -0.003 0.000 0.426 56 c C 1.454 175.222 174.090 -0.537 0.000 1.321 56 c CA -0.516 55.640 56.329 -0.288 0.000 2.082 56 c CB -0.094 42.237 42.510 -0.298 0.000 2.834 56 c HN 0.137 nan 8.230 nan 0.000 0.593 57 S N 2.156 117.405 115.700 -0.753 0.000 4.087 57 S HA 0.255 4.724 4.470 -0.003 0.000 0.213 57 S C 0.856 175.405 174.600 -0.086 0.000 1.415 57 S CA 0.342 58.163 58.200 -0.630 0.000 0.893 57 S CB -0.567 62.236 63.200 -0.662 0.000 1.529 57 S HN 0.723 nan 8.310 nan 0.000 0.457 58 T N 0.909 115.503 114.554 0.068 0.000 2.437 58 T HA 0.344 4.693 4.350 -0.003 0.000 0.186 58 T C 1.205 175.964 174.700 0.099 0.000 0.692 58 T CA -0.206 61.934 62.100 0.067 0.000 1.890 58 T CB -0.375 68.517 68.868 0.039 0.000 3.035 58 T HN 0.398 nan 8.240 nan 0.000 0.386 59 E N 0.967 121.199 120.200 0.054 0.000 2.152 59 E HA -0.022 4.326 4.350 -0.003 0.000 0.192 59 E C 2.265 178.846 176.600 -0.032 0.000 0.983 59 E CA 0.665 57.069 56.400 0.006 0.000 0.818 59 E CB -0.126 29.571 29.700 -0.005 0.000 0.758 59 E HN 0.482 nan 8.360 nan 0.000 0.467 60 K N 0.045 120.405 120.400 -0.068 0.000 2.281 60 K HA -0.150 4.168 4.320 -0.003 0.000 0.203 60 K C 0.835 177.151 176.600 -0.473 0.000 1.046 60 K CA 1.133 57.251 56.287 -0.282 0.000 0.938 60 K CB 0.009 32.265 32.500 -0.407 0.000 0.737 60 K HN 0.232 nan 8.250 nan 0.000 0.458 61 Y N -0.906 119.387 120.300 -0.012 0.000 2.531 61 Y HA 0.233 4.780 4.550 -0.005 0.000 0.249 61 Y C 1.172 177.048 175.900 -0.041 0.000 1.168 61 Y CA -0.074 58.016 58.100 -0.018 0.000 1.226 61 Y CB 1.090 39.549 38.460 -0.002 0.000 1.177 61 Y HN 0.117 nan 8.280 nan 0.000 0.527 62 G N 0.730 109.554 108.800 0.040 0.000 2.153 62 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.252 62 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.252 62 G C -0.233 174.681 174.900 0.024 0.000 0.994 62 G CA 0.011 45.131 45.100 0.033 0.000 0.698 62 G HN 0.302 nan 8.290 nan 0.000 0.521 63 N N -0.091 118.563 118.700 -0.077 0.000 2.430 63 N HA 0.556 5.294 4.740 -0.003 0.000 0.298 63 N C 0.514 175.896 175.510 -0.214 0.000 1.130 63 N CA -0.544 52.309 53.050 -0.328 0.000 0.894 63 N CB 1.248 39.444 38.487 -0.485 0.000 1.209 63 N HN 0.143 nan 8.380 nan 0.000 0.503 64 K N 0.693 120.934 120.400 -0.265 0.000 2.646 64 K HA 0.244 4.563 4.320 -0.003 0.000 0.206 64 K C 0.845 177.443 176.600 -0.003 0.000 1.069 64 K CA -0.322 55.899 56.287 -0.109 0.000 1.067 64 K CB 0.613 33.041 32.500 -0.121 0.000 0.807 64 K HN 0.839 nan 8.250 nan 0.000 0.482 65 G N 1.492 110.364 108.800 0.121 0.000 2.629 65 G HA2 -0.412 3.547 3.960 -0.003 0.000 0.313 65 G HA3 -0.412 3.547 3.960 -0.003 0.000 0.313 65 G C 1.128 176.232 174.900 0.340 0.000 1.217 65 G CA 0.587 45.864 45.100 0.294 0.000 0.994 65 G HN 0.357 nan 8.290 nan 0.000 0.549 66 c N 1.019 119.726 118.600 0.179 0.000 2.437 66 c HA 0.097 4.666 4.570 -0.003 0.000 0.283 66 c C 2.346 176.515 174.090 0.132 0.000 1.424 66 c CA 1.288 57.711 56.329 0.158 0.000 1.782 66 c CB -1.598 40.965 42.510 0.089 0.000 1.833 66 c HN 0.594 nan 8.230 nan 0.000 0.532 67 N N 0.346 119.094 118.700 0.080 0.000 2.314 67 N HA 0.373 5.112 4.740 -0.003 0.000 0.200 67 N C 0.583 176.057 175.510 -0.060 0.000 1.135 67 N CA 0.914 53.972 53.050 0.013 0.000 0.835 67 N CB 0.206 38.681 38.487 -0.020 0.000 0.989 67 N HN 0.597 nan 8.380 nan 0.000 0.478 68 G N -2.041 106.741 108.800 -0.031 0.000 2.479 68 G HA2 0.379 4.338 3.960 -0.003 0.000 0.686 68 G HA3 0.379 4.338 3.960 -0.003 0.000 0.686 68 G C -0.332 173.920 174.900 -1.079 0.000 1.295 68 G CA -0.681 44.201 45.100 -0.364 0.000 0.922 68 G HN 0.518 nan 8.290 nan 0.000 0.582 69 G N -1.815 105.889 108.800 -1.828 0.000 2.325 69 G HA2 0.705 4.663 3.960 -0.003 0.000 0.295 69 G HA3 0.705 4.663 3.960 -0.003 0.000 0.295 69 G C -1.625 172.211 174.900 -1.774 0.000 1.274 69 G CA -0.185 43.654 45.100 -2.101 0.000 0.857 69 G HN 1.311 nan 8.290 nan 0.000 0.499 70 F N -0.332 119.144 119.950 -0.789 0.000 2.563 70 F HA 0.580 5.106 4.527 -0.001 0.000 0.316 70 F C 1.285 176.937 175.800 -0.247 0.000 1.076 70 F CA -0.925 56.845 58.000 -0.383 0.000 0.921 70 F CB 2.366 41.164 39.000 -0.337 0.000 1.209 70 F HN 0.328 nan 8.300 nan 0.000 0.462 71 M N 0.172 119.719 119.600 -0.089 0.000 2.175 71 M HA -0.099 4.380 4.480 -0.003 0.000 0.264 71 M C 2.239 178.050 176.300 -0.815 0.000 1.063 71 M CA 1.932 56.960 55.300 -0.453 0.000 1.119 71 M CB -0.828 31.524 32.600 -0.412 0.000 1.377 71 M HN 0.815 nan 8.290 nan 0.000 0.415 72 T N -2.353 111.938 114.554 -0.438 0.000 2.720 72 T HA -0.157 4.192 4.350 -0.003 0.000 0.268 72 T C 1.820 176.208 174.700 -0.519 0.000 1.037 72 T CA 1.945 63.719 62.100 -0.542 0.000 1.144 72 T CB -1.303 67.444 68.868 -0.203 0.000 0.864 72 T HN 0.543 nan 8.240 nan 0.000 0.444 73 T N -0.381 114.038 114.554 -0.225 0.000 3.043 73 T HA 0.467 4.816 4.350 -0.003 0.000 0.263 73 T C 2.285 176.925 174.700 -0.099 0.000 1.094 73 T CA 0.560 62.639 62.100 -0.035 0.000 1.127 73 T CB -0.521 68.405 68.868 0.096 0.000 0.905 73 T HN 0.501 nan 8.240 nan 0.000 0.490 74 A N 1.486 124.180 122.820 -0.211 0.000 1.902 74 A HA 0.105 4.423 4.320 -0.003 0.000 0.217 74 A C 1.891 179.395 177.584 -0.133 0.000 1.181 74 A CA 1.160 53.084 52.037 -0.189 0.000 0.623 74 A CB -1.045 17.828 19.000 -0.212 0.000 0.818 74 A HN 0.455 nan 8.150 nan 0.000 0.443 75 F N -0.219 119.635 119.950 -0.160 0.000 2.171 75 F HA -0.133 4.395 4.527 0.001 0.000 0.300 75 F C 2.522 178.281 175.800 -0.068 0.000 1.090 75 F CA 1.461 59.362 58.000 -0.165 0.000 1.293 75 F CB -1.080 37.701 39.000 -0.364 0.000 1.013 75 F HN 0.289 nan 8.300 nan 0.000 0.486 76 Q N -0.346 119.532 119.800 0.130 0.000 2.079 76 Q HA -0.240 4.098 4.340 -0.003 0.000 0.200 76 Q C 2.170 178.254 176.000 0.140 0.000 0.974 76 Q CA 1.629 57.578 55.803 0.244 0.000 0.840 76 Q CB -0.957 27.992 28.738 0.351 0.000 0.898 76 Q HN 0.506 nan 8.270 nan 0.000 0.430 77 Y N 0.105 120.241 120.300 -0.273 0.000 2.151 77 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 77 Y C 1.686 177.459 175.900 -0.213 0.000 1.166 77 Y CA 2.048 59.812 58.100 -0.560 0.000 1.163 77 Y CB -0.273 37.582 38.460 -1.008 0.000 0.974 77 Y HN 0.193 nan 8.280 nan 0.000 0.511 78 I N -0.386 119.999 120.570 -0.307 0.000 2.353 78 I HA -0.278 3.891 4.170 -0.003 0.000 0.248 78 I C 2.283 178.263 176.117 -0.228 0.000 1.119 78 I CA 1.152 62.265 61.300 -0.313 0.000 1.417 78 I CB -0.315 37.681 38.000 -0.007 0.000 1.078 78 I HN 0.247 nan 8.210 nan 0.000 0.421 79 I N 0.732 121.251 120.570 -0.086 0.000 2.090 79 I HA -0.324 3.845 4.170 -0.003 0.000 0.236 79 I C 2.132 178.197 176.117 -0.086 0.000 1.064 79 I CA 1.567 62.845 61.300 -0.037 0.000 1.324 79 I CB -0.551 37.485 38.000 0.059 0.000 1.044 79 I HN 0.198 nan 8.210 nan 0.000 0.399 80 D N 0.538 120.895 120.400 -0.070 0.000 2.149 80 D HA -0.220 4.418 4.640 -0.003 0.000 0.198 80 D C 1.852 178.063 176.300 -0.148 0.000 0.990 80 D CA 1.428 55.401 54.000 -0.044 0.000 0.839 80 D CB -0.577 40.279 40.800 0.095 0.000 0.948 80 D HN 0.286 nan 8.370 nan 0.000 0.460 81 N N 0.448 118.920 118.700 -0.380 0.000 2.457 81 N HA -0.101 4.638 4.740 -0.003 0.000 0.180 81 N C -0.363 174.959 175.510 -0.312 0.000 1.050 81 N CA 0.339 53.100 53.050 -0.482 0.000 0.906 81 N CB 0.066 37.893 38.487 -1.101 0.000 0.968 81 N HN -0.044 nan 8.380 nan 0.000 0.445 82 K N -1.197 119.071 120.400 -0.220 0.000 3.125 82 K HA -0.135 4.184 4.320 -0.003 0.000 0.268 82 K C -0.120 176.442 176.600 -0.063 0.000 1.078 82 K CA 0.364 56.592 56.287 -0.098 0.000 0.775 82 K CB -1.972 30.507 32.500 -0.034 0.000 1.253 82 K HN 0.492 nan 8.250 nan 0.000 0.486 83 G N -0.144 108.573 108.800 -0.138 0.000 2.361 83 G HA2 0.362 4.321 3.960 -0.003 0.000 0.305 83 G HA3 0.362 4.321 3.960 -0.003 0.000 0.305 83 G C -1.811 173.070 174.900 -0.031 0.000 1.367 83 G CA -0.612 44.484 45.100 -0.006 0.000 0.951 83 G HN 0.164 nan 8.290 nan 0.000 0.615 84 I N 0.133 120.811 120.570 0.181 0.000 2.752 84 I HA 0.392 4.561 4.170 -0.003 0.000 0.295 84 I C -1.147 175.169 176.117 0.332 0.000 1.219 84 I CA -0.939 60.517 61.300 0.260 0.000 1.030 84 I CB 2.105 40.182 38.000 0.128 0.000 1.259 84 I HN 0.542 nan 8.210 nan 0.000 0.423 85 D N 4.111 124.750 120.400 0.398 0.000 2.344 85 D HA 0.210 4.848 4.640 -0.003 0.000 0.244 85 D C 0.007 176.422 176.300 0.193 0.000 1.134 85 D CA 0.154 54.331 54.000 0.296 0.000 0.930 85 D CB 1.372 42.393 40.800 0.368 0.000 1.175 85 D HN 0.547 nan 8.370 nan 0.000 0.437 86 S N -0.165 115.640 115.700 0.175 0.000 2.579 86 S HA -0.012 4.457 4.470 -0.003 0.000 0.275 86 S C 0.900 175.572 174.600 0.119 0.000 1.345 86 S CA -0.539 57.739 58.200 0.129 0.000 1.031 86 S CB 1.208 64.487 63.200 0.130 0.000 0.892 86 S HN 0.434 nan 8.310 nan 0.000 0.529 87 D N 1.978 122.430 120.400 0.088 0.000 2.144 87 D HA -0.085 4.554 4.640 -0.003 0.000 0.199 87 D C 1.996 178.358 176.300 0.103 0.000 0.984 87 D CA 1.577 55.629 54.000 0.086 0.000 0.834 87 D CB -0.396 40.452 40.800 0.080 0.000 0.955 87 D HN 0.727 nan 8.370 nan 0.000 0.465 88 A N -0.157 122.717 122.820 0.090 0.000 2.015 88 A HA -0.101 4.218 4.320 -0.003 0.000 0.219 88 A C 2.245 179.853 177.584 0.039 0.000 1.163 88 A CA 1.857 53.937 52.037 0.072 0.000 0.646 88 A CB -0.648 18.394 19.000 0.070 0.000 0.806 88 A HN 0.362 nan 8.150 nan 0.000 0.448 89 S N -3.083 112.637 115.700 0.034 0.000 2.470 89 S HA 0.048 4.517 4.470 -0.003 0.000 0.225 89 S C 0.439 174.991 174.600 -0.079 0.000 1.006 89 S CA 0.614 58.738 58.200 -0.126 0.000 0.934 89 S CB -0.181 62.900 63.200 -0.198 0.000 0.778 89 S HN 0.497 nan 8.310 nan 0.000 0.517 90 Y N 2.921 123.177 120.300 -0.074 0.000 2.497 90 Y HA 0.485 5.034 4.550 -0.002 0.000 0.333 90 Y C -3.008 172.895 175.900 0.003 0.000 1.046 90 Y CA -3.474 54.599 58.100 -0.044 0.000 1.160 90 Y CB 0.931 39.383 38.460 -0.013 0.000 1.123 90 Y HN 0.134 nan 8.280 nan 0.000 0.638 91 P HA 0.063 nan 4.420 nan 0.000 0.274 91 P C -0.757 176.668 177.300 0.209 0.000 1.237 91 P CA -0.122 63.089 63.100 0.185 0.000 0.793 91 P CB 1.275 33.052 31.700 0.128 0.000 0.977 92 Y N 2.385 122.729 120.300 0.073 0.000 2.402 92 Y HA 0.093 4.641 4.550 -0.002 0.000 0.333 92 Y C 1.144 177.097 175.900 0.088 0.000 1.076 92 Y CA 0.359 58.496 58.100 0.063 0.000 1.299 92 Y CB 0.544 39.092 38.460 0.148 0.000 1.197 92 Y HN 0.176 nan 8.280 nan 0.000 0.517 93 K N 4.744 124.885 120.400 -0.432 0.000 2.374 93 K HA 0.338 4.656 4.320 -0.003 0.000 0.202 93 K C 0.686 176.968 176.600 -0.530 0.000 1.040 93 K CA 0.459 56.537 56.287 -0.348 0.000 1.085 93 K CB -0.004 32.404 32.500 -0.152 0.000 0.873 93 K HN 0.778 nan 8.250 nan 0.000 0.539 94 A N 2.070 124.184 122.820 -1.176 0.000 2.822 94 A HA -0.214 4.104 4.320 -0.003 0.000 0.287 94 A C 0.281 177.721 177.584 -0.240 0.000 1.479 94 A CA 1.685 53.316 52.037 -0.676 0.000 0.779 94 A CB -2.228 16.617 19.000 -0.258 0.000 1.022 94 A HN 0.521 nan 8.150 nan 0.000 0.532 95 M N -3.011 116.462 119.600 -0.212 0.000 2.773 95 M HA 0.606 5.084 4.480 -0.003 0.000 0.270 95 M C -1.681 174.588 176.300 -0.050 0.000 1.238 95 M CA -0.983 54.267 55.300 -0.082 0.000 0.832 95 M CB 1.021 33.585 32.600 -0.061 0.000 1.672 95 M HN 0.063 nan 8.290 nan 0.000 0.480 96 D N 2.639 123.032 120.400 -0.013 0.000 2.348 96 D HA 0.346 4.984 4.640 -0.003 0.000 0.253 96 D C -0.684 175.621 176.300 0.008 0.000 1.161 96 D CA 0.348 54.352 54.000 0.006 0.000 0.876 96 D CB 1.201 42.011 40.800 0.017 0.000 1.160 96 D HN 0.499 nan 8.370 nan 0.000 0.459 97 Q N 0.975 120.789 119.800 0.023 0.000 2.496 97 Q HA 0.361 4.699 4.340 -0.003 0.000 0.286 97 Q C -0.324 175.707 176.000 0.051 0.000 1.103 97 Q CA -0.982 54.843 55.803 0.037 0.000 0.813 97 Q CB 2.256 31.028 28.738 0.056 0.000 1.444 97 Q HN 0.140 nan 8.270 nan 0.000 0.443 98 K N 0.296 120.723 120.400 0.045 0.000 2.469 98 K HA 0.035 4.354 4.320 -0.003 0.000 0.274 98 K C -0.394 176.261 176.600 0.092 0.000 0.983 98 K CA -0.116 56.203 56.287 0.053 0.000 0.974 98 K CB 0.474 32.994 32.500 0.034 0.000 0.913 98 K HN 0.512 nan 8.250 nan 0.000 0.493 99 c N 3.473 122.136 118.600 0.104 0.000 2.629 99 c HA 0.098 4.667 4.570 -0.003 0.000 0.410 99 c C 0.325 174.506 174.090 0.152 0.000 1.339 99 c CA -0.053 56.376 56.329 0.166 0.000 1.810 99 c CB -0.839 41.761 42.510 0.148 0.000 2.549 99 c HN 0.787 nan 8.230 nan 0.000 0.589 100 Q N 3.634 123.541 119.800 0.178 0.000 2.089 100 Q HA 0.142 4.481 4.340 -0.003 0.000 0.248 100 Q C -0.657 175.322 176.000 -0.035 0.000 0.828 100 Q CA -0.322 55.452 55.803 -0.048 0.000 1.102 100 Q CB 0.360 28.909 28.738 -0.315 0.000 1.221 100 Q HN 0.882 nan 8.270 nan 0.000 0.455 101 Y N 2.066 122.481 120.300 0.192 0.000 2.811 101 Y HA -0.017 4.532 4.550 -0.002 0.000 0.334 101 Y C -0.257 175.720 175.900 0.128 0.000 1.247 101 Y CA 0.604 58.855 58.100 0.252 0.000 1.526 101 Y CB 0.525 39.166 38.460 0.301 0.000 1.284 101 Y HN 0.029 nan 8.280 nan 0.000 0.586 102 D N 3.697 123.744 120.400 -0.588 0.000 2.696 102 D HA 0.110 4.749 4.640 -0.003 0.000 0.251 102 D C 0.475 176.359 176.300 -0.693 0.000 1.188 102 D CA 0.133 53.883 54.000 -0.415 0.000 0.876 102 D CB 1.758 42.521 40.800 -0.061 0.000 1.334 102 D HN 0.678 nan 8.370 nan 0.000 0.540 103 S N 3.476 118.874 115.700 -0.504 0.000 2.419 103 S HA -0.179 4.290 4.470 -0.003 0.000 0.233 103 S C 1.468 175.977 174.600 -0.153 0.000 1.016 103 S CA 0.786 58.834 58.200 -0.254 0.000 0.974 103 S CB -0.090 63.139 63.200 0.049 0.000 0.786 103 S HN 0.484 nan 8.310 nan 0.000 0.492 104 K N 0.057 120.356 120.400 -0.170 0.000 2.281 104 K HA -0.058 4.261 4.320 -0.003 0.000 0.203 104 K C 0.793 177.110 176.600 -0.472 0.000 1.046 104 K CA 1.473 57.579 56.287 -0.301 0.000 0.938 104 K CB -0.297 31.974 32.500 -0.382 0.000 0.737 104 K HN 0.587 nan 8.250 nan 0.000 0.458 105 Y N 0.238 120.465 120.300 -0.122 0.000 2.485 105 Y HA 0.136 4.685 4.550 -0.003 0.000 0.260 105 Y C 0.316 176.201 175.900 -0.024 0.000 1.173 105 Y CA -0.742 57.317 58.100 -0.068 0.000 1.252 105 Y CB 0.286 38.703 38.460 -0.072 0.000 1.123 105 Y HN -0.108 nan 8.280 nan 0.000 0.524 106 R N 1.465 122.004 120.500 0.065 0.000 2.485 106 R HA 0.067 4.406 4.340 -0.003 0.000 0.304 106 R C 0.727 177.092 176.300 0.109 0.000 0.934 106 R CA 0.819 57.002 56.100 0.139 0.000 1.102 106 R CB 0.424 30.815 30.300 0.150 0.000 0.906 106 R HN 0.327 nan 8.270 nan 0.000 0.407 107 A N 3.561 126.457 122.820 0.127 0.000 2.358 107 A HA 0.454 4.772 4.320 -0.003 0.000 0.223 107 A C 0.015 177.644 177.584 0.075 0.000 1.218 107 A CA 0.569 52.662 52.037 0.093 0.000 0.942 107 A CB 0.569 19.629 19.000 0.101 0.000 1.005 107 A HN 0.799 nan 8.150 nan 0.000 0.514 108 A N -1.992 120.878 122.820 0.084 0.000 2.602 108 A HA 0.752 5.071 4.320 -0.003 0.000 0.290 108 A C -0.517 177.101 177.584 0.057 0.000 1.114 108 A CA -0.051 52.022 52.037 0.059 0.000 0.683 108 A CB 0.754 19.784 19.000 0.049 0.000 1.281 108 A HN 0.160 nan 8.150 nan 0.000 0.416 109 T N -1.029 113.544 114.554 0.032 0.000 2.838 109 T HA 0.607 4.955 4.350 -0.003 0.000 0.292 109 T C -1.563 173.138 174.700 0.001 0.000 1.113 109 T CA -0.147 61.961 62.100 0.015 0.000 1.008 109 T CB 1.405 70.280 68.868 0.012 0.000 1.259 109 T HN 1.508 nan 8.240 nan 0.000 0.520 110 C N 1.291 120.585 119.300 -0.009 0.000 2.481 110 C HA 0.672 5.130 4.460 -0.003 0.000 0.324 110 C C 1.547 176.530 174.990 -0.011 0.000 1.170 110 C CA -0.330 58.679 59.018 -0.015 0.000 1.361 110 C CB 0.701 28.445 27.740 0.007 0.000 1.977 110 C HN 0.959 nan 8.230 nan 0.000 0.459 111 S N 2.821 118.509 115.700 -0.021 0.000 2.421 111 S HA 0.125 4.593 4.470 -0.003 0.000 0.224 111 S C 0.156 174.745 174.600 -0.018 0.000 1.035 111 S CA 0.580 58.769 58.200 -0.019 0.000 0.953 111 S CB -0.029 63.157 63.200 -0.023 0.000 0.810 111 S HN 0.877 nan 8.310 nan 0.000 0.497 112 K N -0.408 119.977 120.400 -0.025 0.000 2.736 112 K HA 0.378 4.696 4.320 -0.003 0.000 0.290 112 K C -1.899 174.671 176.600 -0.051 0.000 1.033 112 K CA -1.077 55.180 56.287 -0.050 0.000 0.852 112 K CB 0.761 33.197 32.500 -0.107 0.000 1.494 112 K HN 0.183 nan 8.250 nan 0.000 0.378 113 Y N -1.868 118.322 120.300 -0.182 0.000 2.615 113 Y HA 0.747 5.304 4.550 0.011 0.000 0.341 113 Y C -1.415 174.314 175.900 -0.284 0.000 1.089 113 Y CA -0.908 57.008 58.100 -0.307 0.000 1.049 113 Y CB 2.362 40.677 38.460 -0.242 0.000 1.296 113 Y HN 0.574 nan 8.280 nan 0.000 0.470 114 T N 2.094 116.415 114.554 -0.388 0.000 2.848 114 T HA 0.372 4.720 4.350 -0.003 0.000 0.285 114 T C -1.120 173.483 174.700 -0.163 0.000 0.995 114 T CA -0.883 60.962 62.100 -0.424 0.000 0.970 114 T CB 1.393 69.828 68.868 -0.721 0.000 0.976 114 T HN 0.660 nan 8.240 nan 0.000 0.441 115 E N 2.278 122.478 120.200 -0.000 0.000 2.214 115 E HA 0.540 4.888 4.350 -0.003 0.000 0.274 115 E C -0.483 176.165 176.600 0.080 0.000 0.977 115 E CA -0.773 55.696 56.400 0.114 0.000 0.827 115 E CB 1.630 31.436 29.700 0.177 0.000 1.130 115 E HN 0.405 nan 8.360 nan 0.000 0.394 116 L N 2.868 124.157 121.223 0.110 0.000 2.360 116 L HA 0.443 4.781 4.340 -0.003 0.000 0.271 116 L C -1.976 174.935 176.870 0.069 0.000 1.057 116 L CA -2.327 52.569 54.840 0.094 0.000 0.803 116 L CB 0.566 42.688 42.059 0.104 0.000 1.207 116 L HN 0.312 nan 8.230 nan 0.000 0.445 117 P HA -0.093 nan 4.420 nan 0.000 0.267 117 P C -0.941 176.389 177.300 0.049 0.000 1.200 117 P CA -0.037 63.099 63.100 0.060 0.000 0.772 117 P CB 0.320 32.054 31.700 0.056 0.000 0.855 118 Y N 1.908 122.137 120.300 -0.118 0.000 2.511 118 Y HA 0.305 4.852 4.550 -0.005 0.000 0.332 118 Y C 1.674 177.493 175.900 -0.136 0.000 1.177 118 Y CA 1.428 59.394 58.100 -0.224 0.000 1.422 118 Y CB -0.169 38.111 38.460 -0.301 0.000 1.271 118 Y HN 0.841 nan 8.280 nan 0.000 0.550 119 G N 4.676 113.420 108.800 -0.093 0.000 2.162 119 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.260 119 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.260 119 G C 0.164 175.096 174.900 0.053 0.000 0.976 119 G CA 0.007 45.129 45.100 0.036 0.000 0.655 119 G HN 0.546 nan 8.290 nan 0.000 0.533 120 R N 0.745 121.265 120.500 0.034 0.000 2.287 120 R HA 0.335 4.673 4.340 -0.003 0.000 0.327 120 R C 1.055 177.400 176.300 0.075 0.000 1.109 120 R CA -0.278 55.856 56.100 0.058 0.000 1.013 120 R CB 0.511 30.843 30.300 0.055 0.000 1.126 120 R HN 0.575 nan 8.270 nan 0.000 0.503 121 E N 0.985 121.262 120.200 0.128 0.000 2.285 121 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 121 E C 0.830 177.574 176.600 0.240 0.000 0.997 121 E CA 0.931 57.489 56.400 0.264 0.000 0.845 121 E CB 0.401 30.302 29.700 0.336 0.000 0.782 121 E HN 0.529 nan 8.360 nan 0.000 0.491 122 D N 0.549 121.018 120.400 0.115 0.000 2.149 122 D HA -0.114 4.524 4.640 -0.003 0.000 0.201 122 D C 1.951 178.295 176.300 0.073 0.000 0.972 122 D CA 0.690 54.726 54.000 0.059 0.000 0.835 122 D CB -0.403 40.414 40.800 0.029 0.000 0.966 122 D HN 0.052 nan 8.370 nan 0.000 0.476 123 V N 0.740 120.704 119.914 0.083 0.000 2.379 123 V HA -0.155 3.964 4.120 -0.003 0.000 0.245 123 V C 2.610 178.765 176.094 0.102 0.000 1.044 123 V CA 1.088 63.438 62.300 0.082 0.000 1.036 123 V CB -0.651 31.216 31.823 0.073 0.000 0.664 123 V HN 0.139 nan 8.190 nan 0.000 0.453 124 L N 0.753 122.038 121.223 0.103 0.000 2.012 124 L HA -0.206 4.133 4.340 -0.003 0.000 0.210 124 L C 2.431 179.430 176.870 0.215 0.000 1.073 124 L CA 2.226 57.111 54.840 0.076 0.000 0.748 124 L CB -0.851 41.126 42.059 -0.136 0.000 0.891 124 L HN 0.245 nan 8.230 nan 0.000 0.431 125 K N -0.569 120.038 120.400 0.344 0.000 2.103 125 K HA -0.272 4.047 4.320 -0.003 0.000 0.207 125 K C 2.141 178.812 176.600 0.118 0.000 1.048 125 K CA 1.901 58.281 56.287 0.154 0.000 0.930 125 K CB -0.214 32.161 32.500 -0.208 0.000 0.716 125 K HN 0.648 nan 8.250 nan 0.000 0.444 126 E N 0.044 120.304 120.200 0.100 0.000 2.047 126 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 126 E C 1.810 178.474 176.600 0.107 0.000 0.987 126 E CA 0.985 57.444 56.400 0.099 0.000 0.799 126 E CB -0.141 29.602 29.700 0.071 0.000 0.752 126 E HN 0.364 nan 8.360 nan 0.000 0.449 127 A N 0.908 123.778 122.820 0.084 0.000 1.940 127 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 127 A C 2.412 180.007 177.584 0.019 0.000 1.176 127 A CA 1.618 53.638 52.037 -0.027 0.000 0.631 127 A CB -0.646 18.335 19.000 -0.032 0.000 0.814 127 A HN 0.236 nan 8.150 nan 0.000 0.446 128 V N -0.376 119.662 119.914 0.208 0.000 2.379 128 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 128 V C 3.030 179.443 176.094 0.532 0.000 1.044 128 V CA 1.735 64.269 62.300 0.389 0.000 1.036 128 V CB -1.234 30.925 31.823 0.560 0.000 0.664 128 V HN 0.608 nan 8.190 nan 0.000 0.453 129 A N 0.559 123.651 122.820 0.454 0.000 1.877 129 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 129 A C 1.988 179.758 177.584 0.310 0.000 1.186 129 A CA 2.209 54.450 52.037 0.340 0.000 0.620 129 A CB -0.502 18.670 19.000 0.287 0.000 0.822 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 N N -1.861 116.968 118.700 0.214 0.000 2.356 130 N HA 0.088 4.827 4.740 -0.003 0.000 0.178 130 N C 1.234 176.789 175.510 0.075 0.000 1.075 130 N CA 0.868 54.003 53.050 0.142 0.000 0.889 130 N CB 0.430 38.963 38.487 0.078 0.000 0.999 130 N HN 0.376 nan 8.380 nan 0.000 0.464 131 K N -0.812 119.575 120.400 -0.022 0.000 2.424 131 K HA 0.424 4.742 4.320 -0.003 0.000 0.200 131 K C 0.565 176.934 176.600 -0.385 0.000 1.279 131 K CA 0.547 56.684 56.287 -0.249 0.000 0.918 131 K CB 1.221 33.357 32.500 -0.607 0.000 1.287 131 K HN 0.150 nan 8.250 nan 0.000 0.502 132 G N -0.019 108.543 108.800 -0.397 0.000 2.357 132 G HA2 0.032 3.991 3.960 -0.003 0.000 0.289 132 G HA3 0.032 3.991 3.960 -0.003 0.000 0.289 132 G C -2.925 171.688 174.900 -0.479 0.000 1.302 132 G CA -1.185 43.374 45.100 -0.902 0.000 0.936 132 G HN -0.219 nan 8.290 nan 0.000 0.513 133 P HA 0.349 nan 4.420 nan 0.000 0.264 133 P C -0.193 177.094 177.300 -0.022 0.000 1.183 133 P CA -0.015 63.026 63.100 -0.098 0.000 0.763 133 P CB 0.898 32.557 31.700 -0.069 0.000 0.807 134 V N 3.658 123.608 119.914 0.060 0.000 2.448 134 V HA 0.195 4.314 4.120 -0.003 0.000 0.295 134 V C 0.283 176.431 176.094 0.091 0.000 1.025 134 V CA -0.476 61.884 62.300 0.100 0.000 0.859 134 V CB 1.697 33.575 31.823 0.091 0.000 0.988 134 V HN 0.427 nan 8.190 nan 0.000 0.431 135 S N 4.022 119.811 115.700 0.148 0.000 2.516 135 S HA 0.433 4.901 4.470 -0.003 0.000 0.282 135 S C -0.017 174.619 174.600 0.059 0.000 1.286 135 S CA -0.313 57.950 58.200 0.106 0.000 1.066 135 S CB 0.810 64.118 63.200 0.180 0.000 0.884 135 S HN 0.903 nan 8.310 nan 0.000 0.491 136 V N 0.851 120.758 119.914 -0.011 0.000 3.130 136 V HA 1.030 5.149 4.120 -0.003 0.000 0.310 136 V C 0.183 176.244 176.094 -0.054 0.000 1.158 136 V CA -0.991 61.289 62.300 -0.034 0.000 1.029 136 V CB 1.631 33.390 31.823 -0.107 0.000 1.057 136 V HN 0.782 nan 8.190 nan 0.000 0.436 137 G N 0.313 109.102 108.800 -0.018 0.000 2.410 137 G HA2 0.741 4.699 3.960 -0.003 0.000 0.330 137 G HA3 0.741 4.699 3.960 -0.003 0.000 0.330 137 G C -0.567 174.300 174.900 -0.055 0.000 1.142 137 G CA -0.200 44.879 45.100 -0.036 0.000 0.902 137 G HN 1.841 nan 8.290 nan 0.000 0.491 138 V N -1.318 118.550 119.914 -0.076 0.000 3.102 138 V HA 0.663 4.782 4.120 -0.003 0.000 0.312 138 V C -1.080 174.955 176.094 -0.098 0.000 1.135 138 V CA -1.303 60.949 62.300 -0.080 0.000 1.022 138 V CB 2.190 33.964 31.823 -0.082 0.000 1.056 138 V HN 0.554 nan 8.190 nan 0.000 0.436 139 D N 1.714 122.057 120.400 -0.094 0.000 2.393 139 D HA 0.622 5.261 4.640 -0.003 0.000 0.232 139 D C 0.550 176.722 176.300 -0.214 0.000 1.192 139 D CA 0.321 54.269 54.000 -0.085 0.000 0.882 139 D CB 1.220 42.034 40.800 0.023 0.000 1.038 139 D HN 0.968 nan 8.370 nan 0.000 0.499 140 A N 4.594 127.160 122.820 -0.424 0.000 2.500 140 A HA 0.151 4.470 4.320 -0.003 0.000 0.267 140 A C 0.935 178.297 177.584 -0.370 0.000 1.290 140 A CA -0.369 51.129 52.037 -0.898 0.000 0.928 140 A CB 0.041 18.161 19.000 -1.466 0.000 1.066 140 A HN 0.468 nan 8.150 nan 0.000 0.516 141 R N 1.266 121.628 120.500 -0.229 0.000 4.138 141 R HA 0.308 4.647 4.340 -0.003 0.000 0.206 141 R C -1.274 174.735 176.300 -0.485 0.000 1.667 141 R CA 0.139 56.112 56.100 -0.211 0.000 1.481 141 R CB -0.453 29.697 30.300 -0.249 0.000 1.388 141 R HN 0.587 nan 8.270 nan 0.000 0.776 142 H N -1.360 117.872 119.070 0.269 0.000 3.026 142 H HA 0.133 4.687 4.556 -0.003 0.000 0.352 142 H C -2.011 173.595 175.328 0.462 0.000 1.090 142 H CA -1.770 54.463 56.048 0.309 0.000 1.268 142 H CB 2.098 32.048 29.762 0.313 0.000 1.816 142 H HN -0.024 nan 8.280 nan 0.000 0.518 143 P HA -0.284 nan 4.420 nan 0.000 0.218 143 P C 1.589 179.171 177.300 0.470 0.000 1.154 143 P CA 2.340 65.671 63.100 0.386 0.000 0.872 143 P CB 0.190 32.025 31.700 0.225 0.000 0.790 144 S N -2.110 113.871 115.700 0.469 0.000 2.419 144 S HA -0.203 4.265 4.470 -0.003 0.000 0.235 144 S C 1.889 176.877 174.600 0.645 0.000 1.019 144 S CA 0.887 59.388 58.200 0.502 0.000 0.982 144 S CB -1.661 61.807 63.200 0.446 0.000 0.789 144 S HN 0.082 nan 8.310 nan 0.000 0.490 145 F N 1.119 121.355 119.950 0.476 0.000 2.149 145 F HA 0.166 4.691 4.527 -0.003 0.000 0.294 145 F C 1.808 177.834 175.800 0.377 0.000 1.095 145 F CA 1.018 59.123 58.000 0.176 0.000 1.276 145 F CB -0.283 38.739 39.000 0.038 0.000 1.023 145 F HN 0.149 nan 8.300 nan 0.000 0.480 146 F N -0.230 120.079 119.950 0.598 0.000 2.202 146 F HA -0.203 4.323 4.527 -0.002 0.000 0.301 146 F C 1.711 177.712 175.800 0.335 0.000 1.082 146 F CA 0.815 59.045 58.000 0.384 0.000 1.313 146 F CB -0.405 38.662 39.000 0.113 0.000 1.024 146 F HN -0.057 nan 8.300 nan 0.000 0.495 147 L N -1.252 120.246 121.223 0.460 0.000 2.628 147 L HA 0.045 4.383 4.340 -0.003 0.000 0.229 147 L C -0.163 176.830 176.870 0.205 0.000 1.137 147 L CA -0.087 54.925 54.840 0.288 0.000 0.909 147 L CB -1.839 40.363 42.059 0.239 0.000 1.137 147 L HN 0.086 nan 8.230 nan 0.000 0.470 148 Y N 0.379 120.721 120.300 0.069 0.000 2.526 148 Y HA 0.084 4.633 4.550 -0.002 0.000 0.330 148 Y C 1.337 177.075 175.900 -0.269 0.000 1.156 148 Y CA 0.473 58.509 58.100 -0.107 0.000 1.419 148 Y CB 0.512 38.805 38.460 -0.278 0.000 1.250 148 Y HN -0.019 nan 8.280 nan 0.000 0.540 149 R N 2.602 122.583 120.500 -0.864 0.000 2.197 149 R HA 0.237 4.575 4.340 -0.003 0.000 0.188 149 R C -0.259 175.487 176.300 -0.923 0.000 1.015 149 R CA 0.926 56.611 56.100 -0.692 0.000 1.132 149 R CB -0.416 29.680 30.300 -0.340 0.000 1.134 149 R HN 0.711 nan 8.270 nan 0.000 0.560 150 S N -1.781 113.317 115.700 -1.003 0.000 2.611 150 S HA 0.641 5.109 4.470 -0.003 0.000 0.268 150 S C -0.018 174.418 174.600 -0.274 0.000 1.156 150 S CA 0.018 57.856 58.200 -0.602 0.000 0.817 150 S CB 1.688 64.719 63.200 -0.282 0.000 1.122 150 S HN 0.650 nan 8.310 nan 0.000 0.466 151 G N -0.442 108.337 108.800 -0.035 0.000 2.698 151 G HA2 0.035 3.993 3.960 -0.003 0.000 0.225 151 G HA3 0.035 3.993 3.960 -0.003 0.000 0.225 151 G C -0.877 174.160 174.900 0.230 0.000 1.345 151 G CA -0.461 44.683 45.100 0.074 0.000 0.871 151 G HN 1.742 nan 8.290 nan 0.000 0.540 152 V N 1.217 121.235 119.914 0.173 0.000 2.368 152 V HA 0.384 4.502 4.120 -0.003 0.000 0.266 152 V C 0.448 176.709 176.094 0.278 0.000 1.045 152 V CA -0.279 62.143 62.300 0.204 0.000 0.899 152 V CB 0.761 32.684 31.823 0.167 0.000 1.006 152 V HN 0.793 nan 8.190 nan 0.000 0.470 153 Y N 6.455 126.849 120.300 0.158 0.000 2.544 153 Y HA 0.290 4.839 4.550 -0.003 0.000 0.330 153 Y C -0.589 175.454 175.900 0.238 0.000 1.136 153 Y CA -0.089 58.099 58.100 0.147 0.000 1.417 153 Y CB 0.182 38.573 38.460 -0.115 0.000 1.229 153 Y HN 0.634 nan 8.280 nan 0.000 0.532 154 Y N 5.542 125.577 120.300 -0.441 0.000 2.361 154 Y HA 0.386 4.934 4.550 -0.003 0.000 0.328 154 Y C -1.667 173.949 175.900 -0.474 0.000 1.044 154 Y CA -1.037 56.790 58.100 -0.455 0.000 1.085 154 Y CB 1.180 39.417 38.460 -0.372 0.000 1.194 154 Y HN 0.637 nan 8.280 nan 0.000 0.438 155 E N 8.532 128.289 120.200 -0.739 0.000 2.182 155 E HA 0.487 4.835 4.350 -0.003 0.000 0.258 155 E C -2.494 173.796 176.600 -0.517 0.000 0.879 155 E CA -2.846 53.235 56.400 -0.531 0.000 0.754 155 E CB 1.833 31.287 29.700 -0.411 0.000 1.162 155 E HN 0.405 nan 8.360 nan 0.000 0.419 156 P HA -0.203 nan 4.420 nan 0.000 0.216 156 P C 0.572 177.803 177.300 -0.116 0.000 1.154 156 P CA 1.666 64.667 63.100 -0.165 0.000 0.865 156 P CB 0.218 31.925 31.700 0.012 0.000 0.789 157 S N -3.377 112.236 115.700 -0.144 0.000 2.605 157 S HA 0.065 4.534 4.470 -0.003 0.000 0.217 157 S C 0.787 175.312 174.600 -0.125 0.000 0.958 157 S CA -0.508 57.647 58.200 -0.074 0.000 0.919 157 S CB -1.448 61.759 63.200 0.013 0.000 0.780 157 S HN 0.071 nan 8.310 nan 0.000 0.507 158 c N 4.051 122.473 118.600 -0.296 0.000 2.657 158 c HA 0.504 5.073 4.570 -0.003 0.000 0.420 158 c C 1.398 175.462 174.090 -0.044 0.000 1.323 158 c CA 0.185 56.379 56.329 -0.225 0.000 1.894 158 c CB -0.325 41.938 42.510 -0.411 0.000 2.681 158 c HN 0.737 nan 8.230 nan 0.000 0.613 159 T N 2.268 116.860 114.554 0.065 0.000 2.948 159 T HA 0.354 4.703 4.350 -0.003 0.000 0.285 159 T C 0.378 175.097 174.700 0.032 0.000 1.019 159 T CA -0.505 61.630 62.100 0.058 0.000 1.013 159 T CB 1.218 70.140 68.868 0.091 0.000 1.117 159 T HN 0.731 nan 8.240 nan 0.000 0.533 160 Q N -0.076 119.762 119.800 0.063 0.000 2.403 160 Q HA 0.128 4.466 4.340 -0.003 0.000 0.203 160 Q C -0.164 175.901 176.000 0.108 0.000 0.932 160 Q CA 0.094 55.936 55.803 0.065 0.000 0.945 160 Q CB -0.141 28.676 28.738 0.132 0.000 1.045 160 Q HN 0.645 nan 8.270 nan 0.000 0.511 161 N N 1.239 120.010 118.700 0.119 0.000 2.405 161 N HA 0.120 4.859 4.740 -0.003 0.000 0.260 161 N C -0.524 175.041 175.510 0.093 0.000 1.152 161 N CA -0.387 52.746 53.050 0.138 0.000 0.948 161 N CB 1.148 39.700 38.487 0.108 0.000 1.111 161 N HN -0.014 nan 8.380 nan 0.000 0.485 162 V N 0.849 120.837 119.914 0.123 0.000 2.743 162 V HA 0.561 4.680 4.120 -0.003 0.000 0.301 162 V C 0.345 176.450 176.094 0.019 0.000 1.057 162 V CA -0.588 61.749 62.300 0.063 0.000 1.006 162 V CB 1.722 33.604 31.823 0.100 0.000 1.024 162 V HN 0.922 nan 8.190 nan 0.000 0.473 163 N N -0.466 118.224 118.700 -0.016 0.000 2.036 163 N HA 0.211 4.950 4.740 -0.003 0.000 0.224 163 N C -0.553 174.964 175.510 0.011 0.000 1.381 163 N CA -0.232 52.800 53.050 -0.031 0.000 0.746 163 N CB -0.277 38.190 38.487 -0.033 0.000 1.213 163 N HN 0.955 nan 8.380 nan 0.000 0.524 164 H N -0.184 118.799 119.070 -0.145 0.000 3.042 164 H HA 0.640 5.195 4.556 -0.002 0.000 0.345 164 H C -0.739 174.488 175.328 -0.169 0.000 1.052 164 H CA -0.654 55.287 56.048 -0.179 0.000 1.311 164 H CB 1.504 31.079 29.762 -0.313 0.000 1.810 164 H HN 0.255 nan 8.280 nan 0.000 0.505 165 G N 3.625 112.089 108.800 -0.560 0.000 2.333 165 G HA2 0.525 4.483 3.960 -0.003 0.000 0.290 165 G HA3 0.525 4.483 3.960 -0.003 0.000 0.290 165 G C -0.491 174.066 174.900 -0.572 0.000 1.150 165 G CA 0.187 45.037 45.100 -0.416 0.000 0.895 165 G HN 0.699 nan 8.290 nan 0.000 0.444 166 V N 0.959 120.660 119.914 -0.356 0.000 3.156 166 V HA 0.748 4.867 4.120 -0.003 0.000 0.310 166 V C -0.683 175.323 176.094 -0.147 0.000 1.234 166 V CA -1.413 60.711 62.300 -0.293 0.000 1.065 166 V CB 2.012 33.686 31.823 -0.248 0.000 1.088 166 V HN 0.596 nan 8.190 nan 0.000 0.451 167 L N 1.415 122.578 121.223 -0.099 0.000 2.356 167 L HA 0.630 4.969 4.340 -0.003 0.000 0.277 167 L C -1.010 175.892 176.870 0.053 0.000 0.996 167 L CA -0.779 54.052 54.840 -0.014 0.000 0.822 167 L CB 2.030 44.087 42.059 -0.002 0.000 1.256 167 L HN 0.695 nan 8.230 nan 0.000 0.413 168 V N 5.788 125.747 119.914 0.074 0.000 2.389 168 V HA 0.069 4.187 4.120 -0.003 0.000 0.264 168 V C 0.934 177.176 176.094 0.246 0.000 1.049 168 V CA -0.201 62.195 62.300 0.160 0.000 0.932 168 V CB 1.243 33.111 31.823 0.076 0.000 1.011 168 V HN 0.700 nan 8.190 nan 0.000 0.475 169 V N 2.113 122.222 119.914 0.324 0.000 3.578 169 V HA 0.800 4.919 4.120 -0.003 0.000 0.290 169 V C 0.671 177.026 176.094 0.435 0.000 1.376 169 V CA 0.840 63.377 62.300 0.394 0.000 1.083 169 V CB -0.044 32.002 31.823 0.370 0.000 0.911 169 V HN 0.929 nan 8.190 nan 0.000 0.433 170 G N -0.120 108.918 108.800 0.397 0.000 2.340 170 G HA2 0.567 4.526 3.960 -0.003 0.000 0.299 170 G HA3 0.567 4.526 3.960 -0.003 0.000 0.299 170 G C -1.645 173.469 174.900 0.357 0.000 1.291 170 G CA -0.110 45.133 45.100 0.239 0.000 0.841 170 G HN 1.111 nan 8.290 nan 0.000 0.500 171 Y N -2.472 117.866 120.300 0.064 0.000 2.641 171 Y HA 0.851 5.398 4.550 -0.004 0.000 0.333 171 Y C 0.139 175.753 175.900 -0.476 0.000 1.174 171 Y CA -0.557 57.408 58.100 -0.226 0.000 1.057 171 Y CB 1.099 39.351 38.460 -0.347 0.000 1.322 171 Y HN 1.935 nan 8.280 nan 0.000 0.457 172 G N 0.147 108.473 108.800 -0.789 0.000 2.364 172 G HA2 0.380 4.338 3.960 -0.003 0.000 0.286 172 G HA3 0.380 4.338 3.960 -0.003 0.000 0.286 172 G C -2.427 171.979 174.900 -0.822 0.000 1.241 172 G CA -0.351 44.344 45.100 -0.674 0.000 0.887 172 G HN 0.925 nan 8.290 nan 0.000 0.484 173 D N 0.371 120.586 120.400 -0.309 0.000 2.686 173 D HA 0.352 4.991 4.640 -0.003 0.000 0.249 173 D C -1.225 175.201 176.300 0.210 0.000 1.260 173 D CA -0.370 53.607 54.000 -0.039 0.000 0.910 173 D CB 1.689 42.456 40.800 -0.054 0.000 1.323 173 D HN 0.360 nan 8.370 nan 0.000 0.561 174 L N 4.596 126.028 121.223 0.349 0.000 2.301 174 L HA 0.386 4.724 4.340 -0.003 0.000 0.278 174 L C -0.456 176.475 176.870 0.102 0.000 1.022 174 L CA 0.008 54.974 54.840 0.209 0.000 0.854 174 L CB -0.488 41.644 42.059 0.122 0.000 1.226 174 L HN 0.649 nan 8.230 nan 0.000 0.429 175 N N 4.236 122.971 118.700 0.059 0.000 2.681 175 N HA -0.200 4.538 4.740 -0.003 0.000 0.259 175 N C 0.983 176.506 175.510 0.021 0.000 1.066 175 N CA 0.598 53.665 53.050 0.028 0.000 0.717 175 N CB -0.867 37.631 38.487 0.018 0.000 0.885 175 N HN 1.093 nan 8.380 nan 0.000 0.547 176 G N -0.561 108.249 108.800 0.016 0.000 2.234 176 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.260 176 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.260 176 G C -0.014 174.887 174.900 0.002 0.000 0.987 176 G CA 0.801 45.901 45.100 0.000 0.000 0.625 176 G HN 0.458 nan 8.290 nan 0.000 0.532 177 K N 1.437 121.858 120.400 0.036 0.000 2.425 177 K HA 0.390 4.708 4.320 -0.003 0.000 0.259 177 K C -0.115 176.538 176.600 0.089 0.000 0.978 177 K CA -0.523 55.793 56.287 0.048 0.000 0.883 177 K CB 1.470 34.011 32.500 0.068 0.000 1.110 177 K HN 0.392 nan 8.250 nan 0.000 0.436 178 E N 2.563 122.756 120.200 -0.012 0.000 2.414 178 E HA -0.010 4.339 4.350 -0.003 0.000 0.263 178 E C -0.716 175.850 176.600 -0.055 0.000 1.000 178 E CA 0.443 56.769 56.400 -0.123 0.000 0.914 178 E CB 0.313 29.898 29.700 -0.192 0.000 0.948 178 E HN 0.388 nan 8.360 nan 0.000 0.444 179 Y N -0.252 119.985 120.300 -0.105 0.000 2.615 179 Y HA 0.577 5.126 4.550 -0.002 0.000 0.341 179 Y C -1.504 174.325 175.900 -0.119 0.000 1.089 179 Y CA -1.729 56.345 58.100 -0.044 0.000 1.049 179 Y CB 0.661 39.164 38.460 0.072 0.000 1.296 179 Y HN 0.384 nan 8.280 nan 0.000 0.470 180 W N 2.619 124.128 121.300 0.349 0.000 2.496 180 W HA 0.613 5.271 4.660 -0.004 0.000 0.327 180 W C -1.070 175.723 176.519 0.457 0.000 1.086 180 W CA -0.814 56.728 57.345 0.328 0.000 1.222 180 W CB 1.754 31.355 29.460 0.235 0.000 1.304 180 W HN 0.534 nan 8.180 nan 0.000 0.547 181 L N 4.570 126.192 121.223 0.665 0.000 2.257 181 L HA 0.622 4.961 4.340 -0.003 0.000 0.290 181 L C -0.797 176.329 176.870 0.426 0.000 1.044 181 L CA -0.431 54.706 54.840 0.495 0.000 0.810 181 L CB 0.469 42.775 42.059 0.413 0.000 1.193 181 L HN 0.218 nan 8.230 nan 0.000 0.425 182 V N 5.221 125.356 119.914 0.369 0.000 2.540 182 V HA 0.437 4.555 4.120 -0.003 0.000 0.302 182 V C -0.198 175.997 176.094 0.168 0.000 1.035 182 V CA -0.921 61.525 62.300 0.243 0.000 0.873 182 V CB 1.615 33.530 31.823 0.153 0.000 0.992 182 V HN 0.674 nan 8.190 nan 0.000 0.428 183 K N 4.262 124.661 120.400 -0.001 0.000 2.253 183 K HA 0.385 4.703 4.320 -0.003 0.000 0.277 183 K C -0.315 176.068 176.600 -0.362 0.000 1.053 183 K CA -0.240 55.803 56.287 -0.406 0.000 0.892 183 K CB 0.830 33.134 32.500 -0.328 0.000 1.102 183 K HN 0.855 nan 8.250 nan 0.000 0.469 184 N N 0.654 119.090 118.700 -0.439 0.000 2.476 184 N HA 0.114 4.853 4.740 -0.003 0.000 0.276 184 N C -0.346 174.834 175.510 -0.551 0.000 1.204 184 N CA -0.549 52.178 53.050 -0.539 0.000 0.974 184 N CB 0.897 38.943 38.487 -0.736 0.000 1.204 184 N HN 0.523 nan 8.380 nan 0.000 0.543 185 S N 0.393 115.707 115.700 -0.644 0.000 2.449 185 S HA 0.249 4.718 4.470 -0.003 0.000 0.237 185 S C -0.648 173.733 174.600 -0.366 0.000 1.214 185 S CA -0.794 57.033 58.200 -0.621 0.000 1.226 185 S CB -0.328 62.360 63.200 -0.853 0.000 0.904 185 S HN 0.562 nan 8.310 nan 0.000 0.490 186 W N 2.050 123.122 121.300 -0.381 0.000 2.926 186 W HA 0.565 5.224 4.660 -0.001 0.000 0.419 186 W C 1.159 177.691 176.519 0.022 0.000 0.993 186 W CA -0.560 56.609 57.345 -0.293 0.000 2.025 186 W CB -0.552 28.681 29.460 -0.379 0.000 1.152 186 W HN 0.761 nan 8.180 nan 0.000 0.659 187 G N 0.681 109.611 108.800 0.217 0.000 2.750 187 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.228 187 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.228 187 G C 0.670 175.645 174.900 0.125 0.000 1.367 187 G CA -0.038 45.215 45.100 0.255 0.000 0.871 187 G HN 0.421 nan 8.290 nan 0.000 0.560 188 H N 0.309 119.489 119.070 0.184 0.000 2.535 188 H HA 0.022 4.577 4.556 -0.002 0.000 0.273 188 H C 2.409 177.833 175.328 0.160 0.000 0.983 188 H CA 1.273 57.414 56.048 0.155 0.000 1.238 188 H CB 0.261 30.085 29.762 0.105 0.000 1.412 188 H HN 0.521 nan 8.280 nan 0.000 0.562 189 N N 0.307 119.176 118.700 0.282 0.000 2.422 189 N HA -0.031 4.708 4.740 -0.003 0.000 0.181 189 N C 0.175 175.819 175.510 0.224 0.000 1.080 189 N CA -0.196 52.978 53.050 0.207 0.000 0.893 189 N CB 0.216 38.807 38.487 0.174 0.000 0.973 189 N HN 0.075 nan 8.380 nan 0.000 0.456 190 F N 1.944 121.998 119.950 0.173 0.000 2.504 190 F HA 0.318 4.843 4.527 -0.003 0.000 0.369 190 F C 1.444 177.334 175.800 0.149 0.000 1.082 190 F CA 0.153 58.269 58.000 0.193 0.000 1.216 190 F CB -0.005 39.180 39.000 0.308 0.000 1.108 190 F HN 0.189 nan 8.300 nan 0.000 0.554 191 G N 5.441 113.804 108.800 -0.728 0.000 2.611 191 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.301 191 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.301 191 G C -0.180 174.578 174.900 -0.238 0.000 1.233 191 G CA 0.487 45.207 45.100 -0.634 0.000 0.993 191 G HN 0.778 nan 8.290 nan 0.000 0.553 192 E N 2.866 123.031 120.200 -0.058 0.000 2.026 192 E HA 0.371 4.719 4.350 -0.003 0.000 0.253 192 E C 0.235 176.928 176.600 0.155 0.000 1.056 192 E CA 0.344 56.761 56.400 0.028 0.000 0.927 192 E CB 0.211 29.934 29.700 0.039 0.000 1.172 192 E HN 0.552 nan 8.360 nan 0.000 0.445 193 E N 1.207 121.489 120.200 0.137 0.000 2.328 193 E HA -0.309 4.039 4.350 -0.003 0.000 0.233 193 E C 0.656 177.409 176.600 0.256 0.000 1.219 193 E CA 1.056 57.588 56.400 0.219 0.000 0.717 193 E CB -2.387 27.448 29.700 0.226 0.000 1.210 193 E HN 0.912 nan 8.360 nan 0.000 0.381 194 G N -1.363 107.558 108.800 0.200 0.000 2.179 194 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.220 194 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.220 194 G C -0.108 174.809 174.900 0.028 0.000 0.990 194 G CA 0.108 45.269 45.100 0.101 0.000 0.646 194 G HN 0.310 nan 8.290 nan 0.000 0.517 195 Y N -0.410 119.979 120.300 0.149 0.000 2.496 195 Y HA 0.793 5.341 4.550 -0.004 0.000 0.331 195 Y C 0.432 176.425 175.900 0.155 0.000 1.140 195 Y CA -1.013 57.169 58.100 0.138 0.000 1.166 195 Y CB 1.731 40.240 38.460 0.081 0.000 1.249 195 Y HN 0.246 nan 8.280 nan 0.000 0.479 196 I N 2.010 122.724 120.570 0.240 0.000 2.533 196 I HA 0.481 4.649 4.170 -0.003 0.000 0.290 196 I C -1.160 174.971 176.117 0.023 0.000 1.056 196 I CA -0.820 60.454 61.300 -0.043 0.000 1.057 196 I CB 1.104 38.841 38.000 -0.438 0.000 1.240 196 I HN 0.579 nan 8.210 nan 0.000 0.423 197 R N 8.182 128.693 120.500 0.019 0.000 2.202 197 R HA 0.548 4.886 4.340 -0.003 0.000 0.334 197 R C -0.970 175.423 176.300 0.154 0.000 1.036 197 R CA -0.379 55.768 56.100 0.079 0.000 0.878 197 R CB 1.188 31.369 30.300 -0.198 0.000 1.067 197 R HN 0.592 nan 8.270 nan 0.000 0.457 198 M N 1.845 121.635 119.600 0.317 0.000 2.404 198 M HA 0.367 4.845 4.480 -0.003 0.000 0.338 198 M C 0.219 176.803 176.300 0.473 0.000 1.150 198 M CA -0.920 54.626 55.300 0.410 0.000 1.016 198 M CB 2.043 34.905 32.600 0.436 0.000 1.672 198 M HN 0.581 nan 8.290 nan 0.000 0.448 199 A N 2.910 125.985 122.820 0.424 0.000 2.584 199 A HA 0.143 4.462 4.320 -0.003 0.000 0.239 199 A C -0.007 177.780 177.584 0.339 0.000 1.043 199 A CA 0.550 52.763 52.037 0.294 0.000 0.756 199 A CB -0.028 19.062 19.000 0.151 0.000 0.963 199 A HN 0.907 nan 8.150 nan 0.000 0.511 200 R N 2.485 123.061 120.500 0.127 0.000 2.740 200 R HA 0.402 4.741 4.340 -0.003 0.000 0.282 200 R C -0.423 175.868 176.300 -0.016 0.000 0.969 200 R CA -0.570 55.518 56.100 -0.019 0.000 0.918 200 R CB 0.614 30.506 30.300 -0.680 0.000 1.175 200 R HN 0.811 nan 8.270 nan 0.000 0.464 201 N N 2.524 121.263 118.700 0.064 0.000 2.738 201 N HA -0.149 4.590 4.740 -0.003 0.000 0.249 201 N C -1.231 174.324 175.510 0.074 0.000 1.047 201 N CA 0.849 53.931 53.050 0.053 0.000 0.707 201 N CB -0.461 38.004 38.487 -0.037 0.000 0.937 201 N HN 0.632 nan 8.380 nan 0.000 0.545 202 K N -0.130 120.361 120.400 0.151 0.000 3.202 202 K HA 0.343 4.661 4.320 -0.003 0.000 0.206 202 K C 0.860 177.596 176.600 0.228 0.000 1.142 202 K CA 0.257 56.641 56.287 0.162 0.000 0.979 202 K CB 0.152 32.755 32.500 0.172 0.000 0.863 202 K HN 0.424 nan 8.250 nan 0.000 0.479 203 G N 2.594 111.500 108.800 0.177 0.000 2.256 203 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.272 203 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.272 203 G C 0.158 175.166 174.900 0.180 0.000 1.076 203 G CA 0.400 45.599 45.100 0.166 0.000 0.882 203 G HN 0.534 nan 8.290 nan 0.000 0.497 204 N N -0.588 118.221 118.700 0.182 0.000 2.714 204 N HA -0.234 4.504 4.740 -0.003 0.000 0.253 204 N C 0.190 175.791 175.510 0.152 0.000 1.024 204 N CA 1.406 54.539 53.050 0.138 0.000 0.726 204 N CB -1.703 36.819 38.487 0.058 0.000 0.908 204 N HN 0.964 nan 8.380 nan 0.000 0.542 205 H N 0.616 119.779 119.070 0.154 0.000 3.107 205 H HA 0.098 4.652 4.556 -0.003 0.000 0.301 205 H C 0.945 176.351 175.328 0.130 0.000 0.981 205 H CA 1.526 57.663 56.048 0.149 0.000 1.443 205 H CB 0.115 30.012 29.762 0.225 0.000 1.479 205 H HN 0.618 nan 8.280 nan 0.000 0.564 206 c N 3.056 121.385 118.600 -0.452 0.000 4.320 206 c HA -0.209 4.359 4.570 -0.003 0.000 0.281 206 c C 1.565 175.599 174.090 -0.094 0.000 1.432 206 c CA 1.013 57.191 56.329 -0.250 0.000 1.884 206 c CB -2.211 40.201 42.510 -0.164 0.000 1.378 206 c HN 1.269 nan 8.230 nan 0.000 0.771 207 G N -0.584 108.169 108.800 -0.079 0.000 2.160 207 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.244 207 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.244 207 G C 0.410 175.214 174.900 -0.159 0.000 1.022 207 G CA 0.495 45.521 45.100 -0.123 0.000 0.741 207 G HN 1.081 nan 8.290 nan 0.000 0.508 208 I N 0.241 120.738 120.570 -0.121 0.000 2.286 208 I HA 0.199 4.367 4.170 -0.003 0.000 0.248 208 I C 2.441 178.384 176.117 -0.289 0.000 1.115 208 I CA 2.647 63.837 61.300 -0.183 0.000 1.392 208 I CB 0.027 37.926 38.000 -0.169 0.000 1.065 208 I HN 0.526 nan 8.210 nan 0.000 0.418 209 A N -1.286 121.365 122.820 -0.282 0.000 2.379 209 A HA 0.201 4.519 4.320 -0.003 0.000 0.236 209 A C 2.093 179.413 177.584 -0.441 0.000 1.272 209 A CA 0.560 52.420 52.037 -0.295 0.000 0.886 209 A CB -0.506 18.394 19.000 -0.168 0.000 0.962 209 A HN 0.382 nan 8.150 nan 0.000 0.504 210 S N -0.318 115.002 115.700 -0.633 0.000 2.355 210 S HA 0.050 4.518 4.470 -0.003 0.000 0.222 210 S C 0.013 173.866 174.600 -1.245 0.000 1.031 210 S CA 1.042 58.418 58.200 -1.373 0.000 0.993 210 S CB -0.242 62.226 63.200 -1.220 0.000 0.859 210 S HN 0.558 nan 8.310 nan 0.000 0.453 211 F N 1.538 121.355 119.950 -0.222 0.000 2.710 211 F HA 0.416 4.940 4.527 -0.005 0.000 0.345 211 F C -2.983 172.795 175.800 -0.037 0.000 1.362 211 F CA -2.369 55.589 58.000 -0.070 0.000 1.175 211 F CB 0.849 39.842 39.000 -0.011 0.000 1.561 211 F HN -0.062 nan 8.300 nan 0.000 0.593 212 P HA 0.436 nan 4.420 nan 0.000 0.282 212 P C -0.473 176.931 177.300 0.173 0.000 1.249 212 P CA -0.288 62.865 63.100 0.088 0.000 0.806 212 P CB 1.706 33.419 31.700 0.023 0.000 0.984 213 S N 1.067 116.901 115.700 0.222 0.000 2.570 213 S HA 0.819 5.288 4.470 -0.003 0.000 0.270 213 S C -1.520 173.282 174.600 0.338 0.000 1.149 213 S CA -0.805 57.555 58.200 0.268 0.000 0.837 213 S CB 1.237 64.645 63.200 0.347 0.000 1.124 213 S HN 0.534 nan 8.310 nan 0.000 0.465 214 Y N -1.422 118.961 120.300 0.139 0.000 2.513 214 Y HA 0.871 5.415 4.550 -0.010 0.000 0.340 214 Y C -3.407 172.324 175.900 -0.282 0.000 1.055 214 Y CA -2.446 55.621 58.100 -0.056 0.000 1.020 214 Y CB 1.423 39.857 38.460 -0.044 0.000 1.301 214 Y HN 0.571 nan 8.280 nan 0.000 0.453 215 P HA 0.396 nan 4.420 nan 0.000 0.280 215 P C -1.269 175.933 177.300 -0.163 0.000 1.272 215 P CA -0.295 62.449 63.100 -0.593 0.000 0.819 215 P CB 2.269 33.434 31.700 -0.892 0.000 1.122 216 E N 0.123 120.240 120.200 -0.139 0.000 2.314 216 E HA 0.492 4.840 4.350 -0.003 0.000 0.272 216 E C -0.845 175.721 176.600 -0.056 0.000 0.884 216 E CA -0.703 55.668 56.400 -0.049 0.000 0.753 216 E CB 1.934 31.631 29.700 -0.006 0.000 1.213 216 E HN 0.362 nan 8.360 nan 0.000 0.432 217 I N 4.132 124.679 120.570 -0.038 0.000 2.359 217 I HA 0.287 4.456 4.170 -0.003 0.000 0.284 217 I C -0.382 175.726 176.117 -0.015 0.000 1.018 217 I CA -0.509 60.776 61.300 -0.025 0.000 1.173 217 I CB 0.506 38.494 38.000 -0.020 0.000 1.326 217 I HN 0.257 nan 8.210 nan 0.000 0.462 218 L N 5.138 126.353 121.223 -0.012 0.000 2.399 218 L HA 0.336 4.674 4.340 -0.003 0.000 0.266 218 L C 0.812 177.679 176.870 -0.004 0.000 1.114 218 L CA -0.446 54.390 54.840 -0.007 0.000 0.804 218 L CB 0.690 42.745 42.059 -0.008 0.000 1.146 218 L HN 0.636 nan 8.230 nan 0.000 0.451 219 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 219 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 219 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 219 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481