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 1oej_1_A DATA FIRST_RESID 7 DATA SEQUENCE GKPLTEVEQK AANGVFDDAN VQNRTLSDWD GVWQSVYPLL QSGKLDPVFQ DATA SEQUENCE KKADADKTKT FAEIKDYYHK GYATDIEMIG IEDGIVEFHR NNETTScKYD DATA SEQUENCE YDGYKILTYK SGKKGVRYLF EcKDPESKAP KYIQFSDHII APRKSSHFHI DATA SEQUENCE FMGNDSQQSL LNEMENWPTY YPYQLSSEEV VEEMMSH 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 -13.109 3.960 -28.448 0.000 0.244 7 G C 0.000 174.904 174.900 0.006 0.000 0.946 7 G CA 0.000 45.110 45.100 0.016 0.000 0.502 8 K N 1.183 121.581 120.400 -0.003 0.000 2.440 8 K HA 0.213 -12.536 4.320 -28.448 0.000 0.270 8 K C -1.973 174.631 176.600 0.007 0.000 0.980 8 K CA -0.864 55.420 56.287 -0.004 0.000 0.953 8 K CB 0.718 33.211 32.500 -0.013 0.000 0.925 8 K HN 0.265 nan 8.250 nan 0.000 0.497 9 P HA 0.132 nan 4.420 nan 0.000 0.272 9 P C -0.208 177.103 177.300 0.017 0.000 1.223 9 P CA -0.237 62.871 63.100 0.013 0.000 0.784 9 P CB 0.436 32.142 31.700 0.009 0.000 0.923 10 L N 1.610 122.850 121.223 0.029 0.000 2.380 10 L HA 0.182 -12.547 4.340 -28.448 0.000 0.273 10 L C 1.509 178.395 176.870 0.027 0.000 1.138 10 L CA -0.335 54.525 54.840 0.033 0.000 0.832 10 L CB 0.377 42.469 42.059 0.055 0.000 1.124 10 L HN 0.537 nan 8.230 nan 0.000 0.454 11 T N -1.482 113.085 114.554 0.021 0.000 2.698 11 T HA 0.004 -12.714 4.350 -28.448 0.000 0.295 11 T C 0.976 175.694 174.700 0.031 0.000 1.007 11 T CA -0.325 61.788 62.100 0.021 0.000 0.980 11 T CB 1.039 69.916 68.868 0.014 0.000 1.036 11 T HN 0.726 nan 8.240 nan 0.000 0.526 12 E N -0.523 119.696 120.200 0.031 0.000 2.031 12 E HA -0.117 -12.836 4.350 -28.448 0.000 0.193 12 E C 2.192 178.822 176.600 0.049 0.000 0.994 12 E CA 1.114 57.537 56.400 0.039 0.000 0.800 12 E CB -0.247 29.473 29.700 0.034 0.000 0.752 12 E HN 0.505 nan 8.360 nan 0.000 0.447 13 V N 1.448 121.389 119.914 0.046 0.000 2.324 13 V HA -0.286 -13.235 4.120 -28.448 0.000 0.250 13 V C 2.112 178.242 176.094 0.060 0.000 1.060 13 V CA 2.159 64.493 62.300 0.057 0.000 1.042 13 V CB -0.424 31.426 31.823 0.045 0.000 0.650 13 V HN 0.313 nan 8.190 nan 0.000 0.450 14 E N -0.870 119.356 120.200 0.043 0.000 2.106 14 E HA -0.276 -12.995 4.350 -28.448 0.000 0.192 14 E C 2.256 178.900 176.600 0.072 0.000 0.984 14 E CA 1.253 57.677 56.400 0.040 0.000 0.806 14 E CB -0.070 29.645 29.700 0.024 0.000 0.750 14 E HN 0.634 nan 8.360 nan 0.000 0.458 15 Q N 0.970 120.815 119.800 0.075 0.000 2.079 15 Q HA -0.153 -12.882 4.340 -28.448 0.000 0.200 15 Q C 1.819 177.884 176.000 0.109 0.000 0.974 15 Q CA 1.290 57.148 55.803 0.092 0.000 0.840 15 Q CB 0.207 28.991 28.738 0.076 0.000 0.898 15 Q HN 0.051 nan 8.270 nan 0.000 0.430 16 K N -0.211 120.253 120.400 0.108 0.000 2.057 16 K HA -0.109 -12.857 4.320 -28.448 0.000 0.207 16 K C 2.040 178.751 176.600 0.186 0.000 1.049 16 K CA 1.118 57.482 56.287 0.128 0.000 0.931 16 K CB -0.172 32.397 32.500 0.115 0.000 0.714 16 K HN 0.213 nan 8.250 nan 0.000 0.440 17 A N 1.462 124.399 122.820 0.194 0.000 1.940 17 A HA -0.143 -12.892 4.320 -28.448 0.000 0.219 17 A C 2.339 180.073 177.584 0.249 0.000 1.176 17 A CA 1.894 54.084 52.037 0.255 0.000 0.631 17 A CB -0.718 18.315 19.000 0.056 0.000 0.814 17 A HN 0.344 nan 8.150 nan 0.000 0.446 18 A N -0.266 122.670 122.820 0.194 0.000 2.067 18 A HA -0.126 -12.875 4.320 -28.448 0.000 0.219 18 A C 1.503 179.220 177.584 0.222 0.000 1.158 18 A CA 1.540 53.712 52.037 0.224 0.000 0.661 18 A CB -0.589 18.518 19.000 0.178 0.000 0.801 18 A HN 0.656 nan 8.150 nan 0.000 0.452 19 N N -1.058 117.761 118.700 0.197 0.000 2.279 19 N HA 0.365 -11.964 4.740 -28.448 0.000 0.226 19 N C 0.705 176.338 175.510 0.206 0.000 1.126 19 N CA 0.588 53.743 53.050 0.174 0.000 0.846 19 N CB 0.470 39.034 38.487 0.127 0.000 1.050 19 N HN 0.503 nan 8.380 nan 0.000 0.502 20 G N -0.025 108.950 108.800 0.291 0.000 2.147 20 G HA2 -0.237 -13.346 3.960 -28.448 0.000 0.244 20 G HA3 -0.237 -13.346 3.960 -28.448 0.000 0.244 20 G C -0.337 174.663 174.900 0.167 0.000 1.005 20 G CA -0.029 45.259 45.100 0.314 0.000 0.713 20 G HN 0.185 nan 8.290 nan 0.000 0.515 21 V N 0.884 120.919 119.914 0.201 0.000 2.376 21 V HA 0.814 -12.134 4.120 -28.448 0.000 0.287 21 V C -0.115 176.091 176.094 0.186 0.000 1.015 21 V CA -0.220 62.120 62.300 0.065 0.000 0.834 21 V CB 0.563 32.426 31.823 0.066 0.000 1.001 21 V HN 0.914 nan 8.190 nan 0.000 0.428 22 F N 1.349 121.314 119.950 0.025 0.000 2.693 22 F HA 0.706 -11.830 4.527 -28.439 0.000 0.309 22 F C -1.012 174.792 175.800 0.006 0.000 1.129 22 F CA -1.232 56.779 58.000 0.017 0.000 0.948 22 F CB 1.212 40.223 39.000 0.018 0.000 1.315 22 F HN 0.316 nan 8.300 nan 0.000 0.447 23 D N 1.375 121.903 120.400 0.214 0.000 2.210 23 D HA 0.159 -12.270 4.640 -28.448 0.000 0.249 23 D C 0.130 176.582 176.300 0.253 0.000 1.062 23 D CA -0.210 53.869 54.000 0.131 0.000 0.891 23 D CB 1.517 42.368 40.800 0.086 0.000 1.186 23 D HN 0.556 nan 8.370 nan 0.000 0.432 24 D N 1.443 121.941 120.400 0.164 0.000 2.158 24 D HA -0.162 -12.590 4.640 -28.448 0.000 0.197 24 D C 1.837 178.230 176.300 0.155 0.000 0.995 24 D CA 1.332 55.448 54.000 0.193 0.000 0.846 24 D CB -0.155 40.715 40.800 0.117 0.000 0.941 24 D HN 0.530 nan 8.370 nan 0.000 0.456 25 A N 0.308 123.196 122.820 0.113 0.000 2.178 25 A HA -0.125 -12.874 4.320 -28.448 0.000 0.218 25 A C 1.642 179.273 177.584 0.079 0.000 1.157 25 A CA 0.997 53.087 52.037 0.089 0.000 0.689 25 A CB -0.154 18.885 19.000 0.066 0.000 0.787 25 A HN 0.120 nan 8.150 nan 0.000 0.465 26 N N -0.485 118.266 118.700 0.085 0.000 2.254 26 N HA 0.103 -12.226 4.740 -28.448 0.000 0.190 26 N C -0.076 175.423 175.510 -0.018 0.000 1.107 26 N CA 0.154 53.232 53.050 0.047 0.000 0.869 26 N CB 0.461 38.986 38.487 0.063 0.000 0.983 26 N HN 0.201 nan 8.380 nan 0.000 0.487 27 V N 2.049 121.935 119.914 -0.048 0.000 2.572 27 V HA 0.076 -12.873 4.120 -28.448 0.000 0.291 27 V C 0.361 176.350 176.094 -0.173 0.000 1.039 27 V CA 0.167 62.327 62.300 -0.233 0.000 1.055 27 V CB 0.851 32.436 31.823 -0.397 0.000 0.969 27 V HN 0.129 nan 8.190 nan 0.000 0.482 28 Q N 2.894 122.601 119.800 -0.156 0.000 2.433 28 Q HA 0.429 -12.300 4.340 -28.448 0.000 0.279 28 Q C -0.592 175.487 176.000 0.133 0.000 1.105 28 Q CA -0.998 54.814 55.803 0.015 0.000 0.815 28 Q CB 1.920 30.668 28.738 0.017 0.000 1.403 28 Q HN 0.674 nan 8.270 nan 0.000 0.435 29 N N 1.252 120.146 118.700 0.324 0.000 2.415 29 N HA 0.192 -12.137 4.740 -28.448 0.000 0.248 29 N C -0.553 175.051 175.510 0.156 0.000 1.271 29 N CA 0.558 53.897 53.050 0.482 0.000 0.913 29 N CB 0.687 39.447 38.487 0.455 0.000 1.129 29 N HN 0.332 nan 8.380 nan 0.000 0.444 30 R N -0.777 119.724 120.500 0.001 0.000 2.836 30 R HA 0.426 -12.303 4.340 -28.448 0.000 0.269 30 R C -0.443 175.610 176.300 -0.412 0.000 1.010 30 R CA -0.793 55.130 56.100 -0.295 0.000 0.930 30 R CB 1.651 31.603 30.300 -0.579 0.000 1.218 30 R HN 0.606 nan 8.270 nan 0.000 0.473 31 T N -1.138 113.249 114.554 -0.278 0.000 2.925 31 T HA 0.199 -12.520 4.350 -28.448 0.000 0.285 31 T C 0.956 175.680 174.700 0.040 0.000 1.021 31 T CA -0.843 61.174 62.100 -0.138 0.000 1.042 31 T CB 1.273 70.076 68.868 -0.108 0.000 1.037 31 T HN 0.387 nan 8.240 nan 0.000 0.481 32 L N 2.469 123.805 121.223 0.187 0.000 2.137 32 L HA -0.123 -12.852 4.340 -28.448 0.000 0.213 32 L C 2.621 179.464 176.870 -0.044 0.000 1.085 32 L CA 2.623 57.471 54.840 0.013 0.000 0.760 32 L CB -1.165 40.817 42.059 -0.130 0.000 0.893 32 L HN 0.976 nan 8.230 nan 0.000 0.434 33 S N -2.280 113.372 115.700 -0.081 0.000 2.507 33 S HA -0.147 -12.746 4.470 -28.448 0.000 0.235 33 S C 1.585 176.056 174.600 -0.214 0.000 0.988 33 S CA 0.845 58.981 58.200 -0.106 0.000 0.944 33 S CB -0.697 62.453 63.200 -0.083 0.000 0.762 33 S HN 0.473 nan 8.310 nan 0.000 0.526 34 D N 0.862 121.000 120.400 -0.437 0.000 2.265 34 D HA -0.072 -12.501 4.640 -28.448 0.000 0.208 34 D C 0.747 176.569 176.300 -0.796 0.000 0.977 34 D CA 0.883 54.413 54.000 -0.784 0.000 0.871 34 D CB -0.133 39.829 40.800 -1.397 0.000 0.925 34 D HN 0.677 nan 8.370 nan 0.000 0.485 35 W N 1.052 122.129 121.300 -0.372 0.000 2.991 35 W HA 0.168 -12.287 4.660 -28.525 0.000 0.391 35 W C -0.196 176.345 176.519 0.036 0.000 1.054 35 W CA -0.759 56.353 57.345 -0.389 0.000 1.856 35 W CB 0.005 28.747 29.460 -1.197 0.000 1.132 35 W HN -0.194 nan 8.180 nan 0.000 0.601 36 D N 1.053 121.558 120.400 0.176 0.000 2.506 36 D HA 0.319 -12.110 4.640 -28.448 0.000 0.234 36 D C 0.964 177.453 176.300 0.315 0.000 1.143 36 D CA 1.702 55.818 54.000 0.193 0.000 0.871 36 D CB 1.020 41.853 40.800 0.056 0.000 1.190 36 D HN 0.170 nan 8.370 nan 0.000 0.459 37 G N -0.477 108.451 108.800 0.214 0.000 2.359 37 G HA2 0.192 -12.917 3.960 -28.448 0.000 0.303 37 G HA3 0.192 -12.917 3.960 -28.448 0.000 0.303 37 G C -1.597 173.214 174.900 -0.149 0.000 1.293 37 G CA -0.742 44.301 45.100 -0.094 0.000 0.964 37 G HN 0.427 nan 8.290 nan 0.000 0.531 38 V N -0.132 119.549 119.914 -0.388 0.000 2.495 38 V HA 0.772 -12.177 4.120 -28.448 0.000 0.298 38 V C -0.889 175.027 176.094 -0.297 0.000 1.031 38 V CA -0.334 61.836 62.300 -0.216 0.000 0.871 38 V CB 1.401 33.108 31.823 -0.193 0.000 0.988 38 V HN 0.681 nan 8.190 nan 0.000 0.432 39 W N 2.971 124.362 121.300 0.152 0.000 2.739 39 W HA 0.627 -11.777 4.660 -28.439 0.000 0.331 39 W C -0.093 176.617 176.519 0.319 0.000 1.049 39 W CA -0.674 56.819 57.345 0.247 0.000 1.234 39 W CB 1.487 31.102 29.460 0.259 0.000 1.404 39 W HN 0.601 nan 8.180 nan 0.000 0.477 40 Q N 1.299 121.406 119.800 0.512 0.000 2.257 40 Q HA 0.501 -12.227 4.340 -28.448 0.000 0.255 40 Q C 0.220 176.326 176.000 0.178 0.000 0.920 40 Q CA -0.760 55.266 55.803 0.372 0.000 0.927 40 Q CB 1.886 30.761 28.738 0.228 0.000 1.229 40 Q HN 0.317 nan 8.270 nan 0.000 0.433 41 S N 1.560 117.264 115.700 0.006 0.000 2.552 41 S HA -0.023 -12.622 4.470 -28.448 0.000 0.289 41 S C 1.023 175.479 174.600 -0.239 0.000 1.304 41 S CA -0.112 57.814 58.200 -0.456 0.000 1.063 41 S CB 0.566 63.645 63.200 -0.202 0.000 0.848 41 S HN 0.689 nan 8.310 nan 0.000 0.499 42 V N 4.563 124.273 119.914 -0.339 0.000 3.306 42 V HA 0.081 -12.867 4.120 -28.448 0.000 0.264 42 V C 1.663 177.662 176.094 -0.159 0.000 1.149 42 V CA 0.920 63.045 62.300 -0.291 0.000 1.143 42 V CB -1.559 29.967 31.823 -0.495 0.000 0.767 42 V HN 0.933 nan 8.190 nan 0.000 0.476 43 Y N 3.211 123.377 120.300 -0.222 0.000 2.102 43 Y HA -0.071 -12.589 4.550 -28.447 0.000 0.280 43 Y C -0.032 175.832 175.900 -0.060 0.000 1.178 43 Y CA 2.327 60.380 58.100 -0.078 0.000 1.146 43 Y CB -1.717 36.711 38.460 -0.052 0.000 0.968 43 Y HN 0.357 nan 8.280 nan 0.000 0.504 44 P HA -0.167 nan 4.420 nan 0.000 0.218 44 P C 1.907 179.104 177.300 -0.171 0.000 1.149 44 P CA 1.765 64.743 63.100 -0.203 0.000 0.817 44 P CB -0.272 31.375 31.700 -0.088 0.000 0.785 45 L N -1.322 119.823 121.223 -0.130 0.000 2.083 45 L HA -0.144 -12.873 4.340 -28.448 0.000 0.209 45 L C 2.641 179.468 176.870 -0.072 0.000 1.083 45 L CA 1.112 55.885 54.840 -0.112 0.000 0.752 45 L CB -1.040 40.936 42.059 -0.139 0.000 0.899 45 L HN -0.025 nan 8.230 nan 0.000 0.433 46 L N -0.439 120.768 121.223 -0.028 0.000 2.027 46 L HA -0.235 -12.963 4.340 -28.448 0.000 0.206 46 L C 2.769 179.607 176.870 -0.054 0.000 1.074 46 L CA 1.457 56.346 54.840 0.082 0.000 0.745 46 L CB -0.216 41.980 42.059 0.228 0.000 0.898 46 L HN 0.256 nan 8.230 nan 0.000 0.433 47 Q N -0.522 119.118 119.800 -0.267 0.000 2.135 47 Q HA -0.193 -12.922 4.340 -28.448 0.000 0.204 47 Q C 2.164 178.090 176.000 -0.123 0.000 0.981 47 Q CA 1.878 57.511 55.803 -0.283 0.000 0.856 47 Q CB -0.186 28.277 28.738 -0.457 0.000 0.902 47 Q HN 0.733 nan 8.270 nan 0.000 0.425 48 S N -1.543 114.097 115.700 -0.101 0.000 2.562 48 S HA 0.168 -12.430 4.470 -28.448 0.000 0.221 48 S C 1.428 176.017 174.600 -0.017 0.000 0.975 48 S CA 0.467 58.634 58.200 -0.056 0.000 0.918 48 S CB 0.603 63.765 63.200 -0.064 0.000 0.772 48 S HN 0.530 nan 8.310 nan 0.000 0.531 49 G N 1.137 109.944 108.800 0.012 0.000 2.175 49 G HA2 -0.293 -13.402 3.960 -28.448 0.000 0.244 49 G HA3 -0.293 -13.402 3.960 -28.448 0.000 0.244 49 G C 0.748 175.659 174.900 0.018 0.000 0.982 49 G CA 0.391 45.526 45.100 0.059 0.000 0.641 49 G HN 0.477 nan 8.290 nan 0.000 0.527 50 K N 0.116 120.498 120.400 -0.030 0.000 2.209 50 K HA 0.260 -12.489 4.320 -28.448 0.000 0.204 50 K C 2.288 178.812 176.600 -0.126 0.000 1.048 50 K CA 1.181 57.424 56.287 -0.073 0.000 0.940 50 K CB -0.261 32.185 32.500 -0.089 0.000 0.729 50 K HN 0.529 nan 8.250 nan 0.000 0.451 51 L N 0.203 121.337 121.223 -0.148 0.000 2.558 51 L HA -0.025 -12.753 4.340 -28.448 0.000 0.225 51 L C 0.953 177.469 176.870 -0.591 0.000 1.128 51 L CA 0.100 54.711 54.840 -0.382 0.000 0.868 51 L CB -0.216 41.613 42.059 -0.383 0.000 1.006 51 L HN 0.086 nan 8.230 nan 0.000 0.454 52 D N 1.016 121.320 120.400 -0.159 0.000 2.158 52 D HA -0.158 -12.586 4.640 -28.448 0.000 0.197 52 D C -0.514 175.806 176.300 0.033 0.000 0.995 52 D CA 1.415 55.482 54.000 0.112 0.000 0.846 52 D CB -1.137 39.832 40.800 0.281 0.000 0.941 52 D HN 0.253 nan 8.370 nan 0.000 0.456 53 P HA -0.079 nan 4.420 nan 0.000 0.218 53 P C 1.689 178.925 177.300 -0.108 0.000 1.149 53 P CA 0.549 63.618 63.100 -0.051 0.000 0.817 53 P CB 0.155 31.809 31.700 -0.076 0.000 0.785 54 V N -0.960 118.763 119.914 -0.319 0.000 2.255 54 V HA -0.260 -13.209 4.120 -28.448 0.000 0.247 54 V C 2.104 178.106 176.094 -0.153 0.000 1.051 54 V CA 2.011 64.098 62.300 -0.355 0.000 1.018 54 V CB -1.416 30.035 31.823 -0.621 0.000 0.641 54 V HN -0.010 nan 8.190 nan 0.000 0.445 55 F N -0.102 119.869 119.950 0.036 0.000 2.206 55 F HA -0.052 -12.594 4.527 -28.449 0.000 0.298 55 F C 2.517 178.416 175.800 0.164 0.000 1.090 55 F CA 0.892 58.881 58.000 -0.017 0.000 1.323 55 F CB -1.245 37.544 39.000 -0.351 0.000 1.028 55 F HN 0.122 nan 8.300 nan 0.000 0.492 56 Q N 0.871 120.972 119.800 0.502 0.000 2.045 56 Q HA -0.281 -13.010 4.340 -28.448 0.000 0.206 56 Q C 2.484 178.615 176.000 0.219 0.000 0.991 56 Q CA 2.209 58.248 55.803 0.394 0.000 0.851 56 Q CB -0.199 28.679 28.738 0.234 0.000 0.911 56 Q HN 0.383 nan 8.270 nan 0.000 0.418 57 K N 0.560 121.044 120.400 0.141 0.000 2.026 57 K HA -0.202 -12.951 4.320 -28.448 0.000 0.208 57 K C 1.925 178.593 176.600 0.113 0.000 1.048 57 K CA 1.539 57.883 56.287 0.095 0.000 0.929 57 K CB -0.045 32.486 32.500 0.051 0.000 0.713 57 K HN 0.068 nan 8.250 nan 0.000 0.439 58 K N 0.063 120.549 120.400 0.143 0.000 2.032 58 K HA -0.139 -12.888 4.320 -28.448 0.000 0.209 58 K C 2.212 178.895 176.600 0.137 0.000 1.048 58 K CA 1.465 57.842 56.287 0.150 0.000 0.927 58 K CB -0.193 32.435 32.500 0.214 0.000 0.712 58 K HN 0.268 nan 8.250 nan 0.000 0.441 59 A N 1.687 124.609 122.820 0.171 0.000 1.930 59 A HA -0.180 -12.929 4.320 -28.448 0.000 0.217 59 A C 1.604 179.262 177.584 0.124 0.000 1.175 59 A CA 1.729 53.858 52.037 0.154 0.000 0.627 59 A CB -0.357 18.780 19.000 0.229 0.000 0.815 59 A HN 0.183 nan 8.150 nan 0.000 0.443 60 D N 0.216 120.691 120.400 0.125 0.000 2.123 60 D HA -0.084 -12.513 4.640 -28.448 0.000 0.196 60 D C 2.132 178.472 176.300 0.067 0.000 0.992 60 D CA 1.646 55.699 54.000 0.087 0.000 0.833 60 D CB -0.309 40.538 40.800 0.078 0.000 0.954 60 D HN 0.437 nan 8.370 nan 0.000 0.455 61 A N -0.045 122.816 122.820 0.068 0.000 1.970 61 A HA -0.073 -12.822 4.320 -28.448 0.000 0.216 61 A C 1.015 178.627 177.584 0.047 0.000 1.170 61 A CA 0.544 52.614 52.037 0.054 0.000 0.645 61 A CB 0.137 19.170 19.000 0.056 0.000 0.816 61 A HN 0.001 nan 8.150 nan 0.000 0.447 62 D N -0.365 120.067 120.400 0.052 0.000 2.467 62 D HA 0.374 -12.054 4.640 -28.448 0.000 0.220 62 D C 0.413 176.734 176.300 0.035 0.000 1.103 62 D CA -0.201 53.822 54.000 0.038 0.000 0.886 62 D CB 1.008 41.828 40.800 0.032 0.000 1.025 62 D HN -0.057 nan 8.370 nan 0.000 0.514 63 K N 0.574 120.991 120.400 0.029 0.000 2.504 63 K HA -0.030 -12.779 4.320 -28.448 0.000 0.195 63 K C 1.712 178.324 176.600 0.020 0.000 1.036 63 K CA 0.801 57.104 56.287 0.027 0.000 0.984 63 K CB 0.152 32.666 32.500 0.023 0.000 0.788 63 K HN 0.433 nan 8.250 nan 0.000 0.488 64 T N -2.316 112.246 114.554 0.013 0.000 3.086 64 T HA 0.175 -12.544 4.350 -28.448 0.000 0.250 64 T C 0.376 175.076 174.700 0.000 0.000 1.074 64 T CA -0.230 61.873 62.100 0.004 0.000 0.988 64 T CB 0.255 69.119 68.868 -0.006 0.000 0.988 64 T HN -0.242 nan 8.240 nan 0.000 0.530 65 K N 2.543 122.948 120.400 0.009 0.000 2.371 65 K HA 0.466 -12.283 4.320 -28.448 0.000 0.251 65 K C -0.092 176.532 176.600 0.040 0.000 0.934 65 K CA -0.432 55.858 56.287 0.006 0.000 0.798 65 K CB 2.063 34.551 32.500 -0.020 0.000 1.204 65 K HN 0.393 nan 8.250 nan 0.000 0.427 66 T N -1.929 112.653 114.554 0.048 0.000 2.881 66 T HA 0.268 -12.451 4.350 -28.448 0.000 0.278 66 T C 1.280 176.062 174.700 0.137 0.000 0.982 66 T CA -0.656 61.504 62.100 0.100 0.000 0.989 66 T CB 0.453 69.379 68.868 0.095 0.000 1.058 66 T HN 0.458 nan 8.240 nan 0.000 0.529 67 F N 1.293 121.278 119.950 0.060 0.000 2.120 67 F HA -0.022 -12.563 4.527 -28.447 0.000 0.300 67 F C 2.537 178.374 175.800 0.063 0.000 1.095 67 F CA 2.016 60.069 58.000 0.088 0.000 1.249 67 F CB -0.847 38.211 39.000 0.097 0.000 0.995 67 F HN 0.720 nan 8.300 nan 0.000 0.480 68 A N -0.216 122.732 122.820 0.214 0.000 1.930 68 A HA -0.146 -12.895 4.320 -28.448 0.000 0.217 68 A C 2.080 179.642 177.584 -0.037 0.000 1.175 68 A CA 1.615 53.714 52.037 0.102 0.000 0.627 68 A CB -0.790 18.295 19.000 0.143 0.000 0.815 68 A HN 0.548 nan 8.150 nan 0.000 0.443 69 E N -0.217 119.969 120.200 -0.023 0.000 2.077 69 E HA -0.157 -12.875 4.350 -28.448 0.000 0.193 69 E C 1.841 178.378 176.600 -0.104 0.000 0.989 69 E CA 1.295 57.663 56.400 -0.054 0.000 0.800 69 E CB -0.272 29.405 29.700 -0.038 0.000 0.746 69 E HN 0.697 nan 8.360 nan 0.000 0.452 70 I N 0.950 121.435 120.570 -0.141 0.000 2.163 70 I HA -0.281 -13.180 4.170 -28.448 0.000 0.240 70 I C 2.572 178.490 176.117 -0.332 0.000 1.081 70 I CA 1.159 62.366 61.300 -0.156 0.000 1.353 70 I CB -0.161 37.799 38.000 -0.066 0.000 1.054 70 I HN 0.004 nan 8.210 nan 0.000 0.407 71 K N 0.926 120.950 120.400 -0.626 0.000 2.057 71 K HA -0.225 -12.973 4.320 -28.448 0.000 0.207 71 K C 1.725 178.112 176.600 -0.356 0.000 1.049 71 K CA 1.885 57.666 56.287 -0.844 0.000 0.931 71 K CB -0.039 32.020 32.500 -0.736 0.000 0.714 71 K HN 0.161 nan 8.250 nan 0.000 0.440 72 D N -0.438 119.850 120.400 -0.186 0.000 2.123 72 D HA -0.199 -12.628 4.640 -28.448 0.000 0.196 72 D C 1.640 177.866 176.300 -0.123 0.000 0.992 72 D CA 1.105 55.043 54.000 -0.103 0.000 0.833 72 D CB -0.307 40.442 40.800 -0.086 0.000 0.954 72 D HN 0.342 nan 8.370 nan 0.000 0.455 73 Y N 0.099 120.231 120.300 -0.280 0.000 2.145 73 Y HA -0.300 -12.819 4.550 -28.448 0.000 0.286 73 Y C 1.952 177.561 175.900 -0.485 0.000 1.145 73 Y CA 1.556 59.449 58.100 -0.345 0.000 1.148 73 Y CB -0.516 37.728 38.460 -0.361 0.000 0.981 73 Y HN -0.036 nan 8.280 nan 0.000 0.507 74 Y N -0.863 119.222 120.300 -0.357 0.000 2.293 74 Y HA -0.206 -12.726 4.550 -28.450 0.000 0.291 74 Y C 2.819 178.366 175.900 -0.588 0.000 1.137 74 Y CA 1.685 59.383 58.100 -0.670 0.000 1.202 74 Y CB -0.910 37.191 38.460 -0.598 0.000 0.990 74 Y HN 0.313 nan 8.280 nan 0.000 0.537 75 H N 1.039 119.951 119.070 -0.263 0.000 2.321 75 H HA -0.119 -12.632 4.556 -28.448 0.000 0.300 75 H C 1.733 176.921 175.328 -0.235 0.000 1.087 75 H CA 1.855 57.858 56.048 -0.075 0.000 1.319 75 H CB 0.101 29.843 29.762 -0.033 0.000 1.379 75 H HN 0.272 nan 8.280 nan 0.000 0.501 76 K N -0.729 119.544 120.400 -0.211 0.000 2.097 76 K HA -0.051 -12.800 4.320 -28.448 0.000 0.206 76 K C 2.420 178.597 176.600 -0.706 0.000 1.049 76 K CA 0.963 57.018 56.287 -0.387 0.000 0.933 76 K CB -0.186 32.080 32.500 -0.390 0.000 0.717 76 K HN 0.330 nan 8.250 nan 0.000 0.442 77 G N 0.126 108.229 108.800 -1.161 0.000 2.402 77 G HA2 -0.206 -13.315 3.960 -28.448 0.000 0.216 77 G HA3 -0.206 -13.315 3.960 -28.448 0.000 0.216 77 G C 0.979 175.283 174.900 -0.993 0.000 1.162 77 G CA 0.626 44.465 45.100 -2.102 0.000 0.777 77 G HN 0.194 nan 8.290 nan 0.000 0.539 78 Y N 1.006 121.016 120.300 -0.484 0.000 2.517 78 Y HA 0.516 -12.004 4.550 -28.450 0.000 0.281 78 Y C 1.978 177.564 175.900 -0.524 0.000 1.125 78 Y CA -1.011 56.954 58.100 -0.226 0.000 1.283 78 Y CB -0.684 37.834 38.460 0.096 0.000 1.042 78 Y HN 0.187 nan 8.280 nan 0.000 0.547 79 A N 0.907 123.335 122.820 -0.653 0.000 2.561 79 A HA 0.343 -12.405 4.320 -28.448 0.000 0.251 79 A C 0.681 177.871 177.584 -0.657 0.000 1.062 79 A CA 1.449 52.775 52.037 -1.185 0.000 0.761 79 A CB -0.359 18.277 19.000 -0.606 0.000 0.986 79 A HN 0.255 nan 8.150 nan 0.000 0.510 80 T N 0.497 114.691 114.554 -0.599 0.000 2.831 80 T HA 0.404 -12.315 4.350 -28.448 0.000 0.333 80 T C -0.593 174.126 174.700 0.032 0.000 1.684 80 T CA 0.127 62.135 62.100 -0.153 0.000 1.049 80 T CB 1.057 69.912 68.868 -0.022 0.000 1.518 80 T HN 0.713 nan 8.240 nan 0.000 0.491 81 D N 1.816 122.264 120.400 0.081 0.000 2.363 81 D HA 0.183 -12.246 4.640 -28.448 0.000 0.214 81 D C 0.589 176.990 176.300 0.169 0.000 1.093 81 D CA -0.097 53.984 54.000 0.135 0.000 0.837 81 D CB -0.331 40.532 40.800 0.105 0.000 0.948 81 D HN 0.577 nan 8.370 nan 0.000 0.507 82 I N 1.789 122.482 120.570 0.205 0.000 2.349 82 I HA 0.050 -12.849 4.170 -28.448 0.000 0.302 82 I C 0.696 177.027 176.117 0.356 0.000 1.180 82 I CA -0.148 61.333 61.300 0.302 0.000 1.405 82 I CB 0.445 38.665 38.000 0.367 0.000 1.474 82 I HN -0.186 nan 8.210 nan 0.000 0.632 83 E N 4.374 124.745 120.200 0.285 0.000 2.268 83 E HA 0.032 -12.687 4.350 -28.448 0.000 0.195 83 E C 0.275 177.056 176.600 0.301 0.000 0.995 83 E CA 0.996 57.544 56.400 0.246 0.000 0.836 83 E CB 0.175 29.987 29.700 0.186 0.000 0.763 83 E HN 0.534 nan 8.360 nan 0.000 0.491 84 M N 0.388 120.181 119.600 0.322 0.000 2.421 84 M HA 0.411 -12.178 4.480 -28.448 0.000 0.287 84 M C -1.646 174.774 176.300 0.199 0.000 1.183 84 M CA -0.403 55.028 55.300 0.218 0.000 0.916 84 M CB 2.447 34.962 32.600 -0.141 0.000 1.701 84 M HN -0.120 nan 8.290 nan 0.000 0.470 85 I N 1.368 122.036 120.570 0.164 0.000 2.545 85 I HA 0.634 -12.265 4.170 -28.448 0.000 0.292 85 I C 0.155 176.355 176.117 0.139 0.000 1.040 85 I CA -0.748 60.574 61.300 0.035 0.000 1.068 85 I CB 2.328 40.211 38.000 -0.195 0.000 1.251 85 I HN 0.760 nan 8.210 nan 0.000 0.424 86 G N 6.601 115.437 108.800 0.060 0.000 2.470 86 G HA2 0.808 -12.301 3.960 -28.448 0.000 0.320 86 G HA3 0.808 -12.301 3.960 -28.448 0.000 0.320 86 G C -1.041 173.897 174.900 0.064 0.000 1.245 86 G CA -0.383 44.774 45.100 0.094 0.000 0.935 86 G HN 0.461 nan 8.290 nan 0.000 0.476 87 I N 1.039 121.689 120.570 0.133 0.000 2.499 87 I HA 0.551 -12.348 4.170 -28.448 0.000 0.288 87 I C -0.500 175.653 176.117 0.060 0.000 1.048 87 I CA -0.530 60.807 61.300 0.062 0.000 1.062 87 I CB 2.511 40.538 38.000 0.045 0.000 1.238 87 I HN 0.462 nan 8.210 nan 0.000 0.426 88 E N 4.869 125.085 120.200 0.027 0.000 2.400 88 E HA 0.128 -12.591 4.350 -28.448 0.000 0.285 88 E C -1.444 175.169 176.600 0.021 0.000 1.005 88 E CA -0.564 55.850 56.400 0.023 0.000 0.816 88 E CB 1.427 31.140 29.700 0.020 0.000 1.220 88 E HN 0.651 nan 8.360 nan 0.000 0.426 89 D N 2.485 122.895 120.400 0.017 0.000 2.701 89 D HA -0.229 -12.658 4.640 -28.448 0.000 0.235 89 D C 0.717 177.038 176.300 0.036 0.000 1.155 89 D CA 1.884 55.898 54.000 0.022 0.000 0.649 89 D CB -1.280 39.533 40.800 0.021 0.000 1.050 89 D HN 0.978 nan 8.370 nan 0.000 0.425 90 G N -0.962 107.860 108.800 0.038 0.000 2.162 90 G HA2 -0.333 -13.442 3.960 -28.448 0.000 0.260 90 G HA3 -0.333 -13.442 3.960 -28.448 0.000 0.260 90 G C 0.316 175.270 174.900 0.089 0.000 0.976 90 G CA 0.421 45.561 45.100 0.066 0.000 0.655 90 G HN 0.532 nan 8.290 nan 0.000 0.533 91 I N 0.564 121.173 120.570 0.065 0.000 2.404 91 I HA 0.537 -12.362 4.170 -28.448 0.000 0.293 91 I C 0.167 176.311 176.117 0.044 0.000 0.992 91 I CA -1.178 60.174 61.300 0.087 0.000 1.149 91 I CB 2.195 40.232 38.000 0.061 0.000 1.315 91 I HN -0.104 nan 8.210 nan 0.000 0.446 92 V N 5.588 125.545 119.914 0.071 0.000 2.398 92 V HA 0.359 -12.590 4.120 -28.448 0.000 0.286 92 V C -0.085 175.877 176.094 -0.220 0.000 1.026 92 V CA -0.614 61.592 62.300 -0.157 0.000 0.868 92 V CB 1.471 33.083 31.823 -0.353 0.000 0.982 92 V HN 0.676 nan 8.190 nan 0.000 0.443 93 E N 3.192 123.217 120.200 -0.291 0.000 2.171 93 E HA 0.565 -12.153 4.350 -28.448 0.000 0.271 93 E C -1.682 174.737 176.600 -0.302 0.000 0.916 93 E CA -0.537 55.764 56.400 -0.165 0.000 0.774 93 E CB 1.525 31.247 29.700 0.036 0.000 1.128 93 E HN 0.538 nan 8.360 nan 0.000 0.403 94 F N 2.369 122.384 119.950 0.107 0.000 2.444 94 F HA 0.315 -12.232 4.527 -28.456 0.000 0.342 94 F C 0.229 176.089 175.800 0.101 0.000 1.121 94 F CA -0.629 57.450 58.000 0.131 0.000 0.997 94 F CB 1.265 40.305 39.000 0.067 0.000 1.130 94 F HN 0.351 nan 8.300 nan 0.000 0.454 95 H N 4.137 123.330 119.070 0.205 0.000 2.685 95 H HA 0.449 -12.065 4.556 -28.450 0.000 0.307 95 H C -0.184 175.241 175.328 0.162 0.000 1.017 95 H CA -0.729 55.408 56.048 0.148 0.000 1.237 95 H CB 1.265 31.088 29.762 0.101 0.000 1.409 95 H HN 0.584 nan 8.280 nan 0.000 0.488 96 R N 1.122 121.744 120.500 0.205 0.000 2.705 96 R HA 0.105 -12.623 4.340 -28.448 0.000 0.246 96 R C 0.210 176.590 176.300 0.133 0.000 1.142 96 R CA -1.177 55.020 56.100 0.162 0.000 1.114 96 R CB 0.723 31.093 30.300 0.117 0.000 1.256 96 R HN 0.402 nan 8.270 nan 0.000 0.536 97 N N 1.957 120.723 118.700 0.110 0.000 2.206 97 N HA -0.176 -12.505 4.740 -28.448 0.000 0.283 97 N C -0.301 175.255 175.510 0.076 0.000 1.385 97 N CA 0.884 53.989 53.050 0.091 0.000 1.002 97 N CB -0.582 37.950 38.487 0.074 0.000 1.423 97 N HN 0.669 nan 8.380 nan 0.000 0.488 98 N N -0.825 117.926 118.700 0.086 0.000 2.961 98 N HA -0.253 -12.582 4.740 -28.448 0.000 0.223 98 N C -0.778 174.758 175.510 0.043 0.000 0.866 98 N CA 1.064 54.154 53.050 0.066 0.000 1.030 98 N CB -0.541 37.976 38.487 0.050 0.000 1.037 98 N HN 0.710 nan 8.380 nan 0.000 0.608 99 E N 1.667 121.891 120.200 0.040 0.000 2.179 99 E HA 0.365 -12.353 4.350 -28.448 0.000 0.275 99 E C -1.170 175.412 176.600 -0.030 0.000 0.945 99 E CA 0.082 56.487 56.400 0.008 0.000 0.792 99 E CB 1.506 31.218 29.700 0.020 0.000 1.125 99 E HN 0.005 nan 8.360 nan 0.000 0.397 100 T N 3.162 117.666 114.554 -0.083 0.000 2.807 100 T HA 0.440 -12.279 4.350 -28.448 0.000 0.279 100 T C -0.418 174.256 174.700 -0.042 0.000 0.993 100 T CA -0.564 61.436 62.100 -0.166 0.000 0.970 100 T CB 1.360 70.036 68.868 -0.320 0.000 0.950 100 T HN 0.602 nan 8.240 nan 0.000 0.441 101 T N -0.372 114.210 114.554 0.046 0.000 2.924 101 T HA 0.877 -11.842 4.350 -28.448 0.000 0.291 101 T C -0.472 174.349 174.700 0.202 0.000 1.045 101 T CA -0.872 61.296 62.100 0.113 0.000 1.015 101 T CB 1.721 70.661 68.868 0.120 0.000 1.103 101 T HN 0.666 nan 8.240 nan 0.000 0.496 102 S N -0.314 115.492 115.700 0.177 0.000 2.550 102 S HA 0.734 -11.864 4.470 -28.448 0.000 0.270 102 S C -1.074 173.622 174.600 0.160 0.000 1.145 102 S CA -0.953 57.360 58.200 0.189 0.000 0.852 102 S CB 1.339 64.587 63.200 0.081 0.000 1.119 102 S HN 1.324 nan 8.310 nan 0.000 0.465 103 c N 1.355 120.075 118.600 0.199 0.000 3.086 103 c HA 0.765 -11.734 4.570 -28.448 0.000 0.311 103 c C -1.133 172.984 174.090 0.044 0.000 1.260 103 c CA -0.595 55.726 56.329 -0.014 0.000 1.426 103 c CB 1.490 43.768 42.510 -0.387 0.000 1.826 103 c HN 1.202 nan 8.230 nan 0.000 0.474 104 K N 3.145 123.528 120.400 -0.028 0.000 2.219 104 K HA 0.398 -12.351 4.320 -28.448 0.000 0.280 104 K C -1.298 175.322 176.600 0.034 0.000 1.104 104 K CA 0.038 56.356 56.287 0.050 0.000 0.925 104 K CB -0.257 32.264 32.500 0.034 0.000 1.261 104 K HN 0.614 nan 8.250 nan 0.000 0.445 105 Y N 2.351 122.720 120.300 0.116 0.000 2.359 105 Y HA 0.061 -12.466 4.550 -28.461 0.000 0.330 105 Y C 0.472 176.553 175.900 0.303 0.000 1.143 105 Y CA 0.060 58.281 58.100 0.201 0.000 1.318 105 Y CB 0.751 39.331 38.460 0.199 0.000 1.234 105 Y HN 0.542 nan 8.280 nan 0.000 0.522 106 D N 2.483 123.128 120.400 0.408 0.000 2.225 106 D HA 0.005 -12.424 4.640 -28.448 0.000 0.248 106 D C -0.736 175.839 176.300 0.458 0.000 1.096 106 D CA -0.334 53.885 54.000 0.364 0.000 0.863 106 D CB 1.008 41.920 40.800 0.187 0.000 1.156 106 D HN 0.426 nan 8.370 nan 0.000 0.450 107 Y N 1.576 121.999 120.300 0.206 0.000 2.526 107 Y HA 0.029 4.485 4.550 -0.156 0.000 0.330 107 Y C 0.725 176.521 175.900 -0.174 0.000 1.156 107 Y CA 0.148 58.100 58.100 -0.246 0.000 1.419 107 Y CB 0.756 39.141 38.460 -0.125 0.000 1.250 107 Y HN 0.237 nan 8.280 nan 0.000 0.540 108 D N 3.555 123.494 120.400 -0.770 0.000 2.501 108 D HA 0.299 -12.130 4.640 -28.448 0.000 0.224 108 D C 0.519 176.338 176.300 -0.802 0.000 1.202 108 D CA 1.002 54.648 54.000 -0.591 0.000 0.829 108 D CB -0.202 40.438 40.800 -0.267 0.000 1.023 108 D HN 0.984 nan 8.370 nan 0.000 0.499 109 G N 0.202 108.087 108.800 -1.525 0.000 2.627 109 G HA2 -0.098 -13.207 3.960 -28.448 0.000 0.214 109 G HA3 -0.098 -13.207 3.960 -28.448 0.000 0.214 109 G C -0.743 173.899 174.900 -0.429 0.000 1.331 109 G CA -0.273 44.288 45.100 -0.898 0.000 0.891 109 G HN 0.295 nan 8.290 nan 0.000 0.539 110 Y N -1.998 118.151 120.300 -0.251 0.000 2.638 110 Y HA 0.935 -11.623 4.550 -28.513 0.000 0.339 110 Y C -0.435 175.312 175.900 -0.254 0.000 1.084 110 Y CA -1.677 56.222 58.100 -0.335 0.000 1.068 110 Y CB 1.612 39.698 38.460 -0.624 0.000 1.294 110 Y HN 0.535 nan 8.280 nan 0.000 0.480 111 K N 2.085 122.486 120.400 0.002 0.000 2.468 111 K HA 0.494 -12.255 4.320 -28.448 0.000 0.252 111 K C -1.404 175.223 176.600 0.045 0.000 0.932 111 K CA -0.613 55.672 56.287 -0.004 0.000 0.794 111 K CB 2.534 34.980 32.500 -0.090 0.000 1.241 111 K HN 0.855 nan 8.250 nan 0.000 0.428 112 I N 4.478 125.099 120.570 0.085 0.000 2.325 112 I HA 0.285 -12.614 4.170 -28.448 0.000 0.291 112 I C 0.045 176.144 176.117 -0.029 0.000 1.019 112 I CA -0.600 60.750 61.300 0.084 0.000 1.302 112 I CB 0.515 38.610 38.000 0.159 0.000 1.401 112 I HN 0.207 nan 8.210 nan 0.000 0.485 113 L N 5.892 127.053 121.223 -0.103 0.000 2.334 113 L HA 0.540 -12.189 4.340 -28.448 0.000 0.276 113 L C -0.163 176.429 176.870 -0.463 0.000 1.014 113 L CA -0.515 54.175 54.840 -0.251 0.000 0.815 113 L CB 1.929 43.838 42.059 -0.249 0.000 1.268 113 L HN 0.499 nan 8.230 nan 0.000 0.428 114 T N 0.920 115.237 114.554 -0.395 0.000 2.786 114 T HA 0.505 -12.214 4.350 -28.448 0.000 0.283 114 T C -0.614 173.901 174.700 -0.310 0.000 0.992 114 T CA -0.428 61.435 62.100 -0.396 0.000 0.954 114 T CB 0.530 69.271 68.868 -0.211 0.000 0.934 114 T HN 0.107 nan 8.240 nan 0.000 0.440 115 Y N 1.334 121.624 120.300 -0.017 0.000 2.334 115 Y HA 0.358 -12.162 4.550 -28.450 0.000 0.325 115 Y C 1.900 177.793 175.900 -0.012 0.000 1.308 115 Y CA -1.341 56.755 58.100 -0.007 0.000 1.389 115 Y CB 0.608 39.071 38.460 0.004 0.000 1.328 115 Y HN 0.484 nan 8.280 nan 0.000 0.532 116 K N 0.192 120.693 120.400 0.169 0.000 2.097 116 K HA -0.167 -12.916 4.320 -28.448 0.000 0.206 116 K C 2.128 178.764 176.600 0.060 0.000 1.049 116 K CA 1.663 57.997 56.287 0.080 0.000 0.933 116 K CB -0.279 32.257 32.500 0.059 0.000 0.717 116 K HN 0.811 nan 8.250 nan 0.000 0.442 117 S N -0.192 115.555 115.700 0.079 0.000 2.407 117 S HA -0.174 -12.773 4.470 -28.448 0.000 0.235 117 S C 1.646 176.275 174.600 0.047 0.000 1.036 117 S CA 1.693 59.929 58.200 0.060 0.000 1.013 117 S CB -0.480 62.764 63.200 0.074 0.000 0.820 117 S HN 0.524 nan 8.310 nan 0.000 0.476 118 G N 0.090 108.920 108.800 0.051 0.000 2.194 118 G HA2 -0.190 -13.299 3.960 -28.448 0.000 0.236 118 G HA3 -0.190 -13.299 3.960 -28.448 0.000 0.236 118 G C 0.062 174.955 174.900 -0.012 0.000 0.987 118 G CA 0.112 45.212 45.100 -0.001 0.000 0.635 118 G HN 0.531 nan 8.290 nan 0.000 0.520 119 K N 0.966 121.412 120.400 0.077 0.000 2.319 119 K HA 0.507 -12.242 4.320 -28.448 0.000 0.265 119 K C 0.677 177.282 176.600 0.008 0.000 1.000 119 K CA 0.363 56.719 56.287 0.115 0.000 0.943 119 K CB 0.682 33.340 32.500 0.263 0.000 0.950 119 K HN 0.492 nan 8.250 nan 0.000 0.485 120 K N -0.408 119.947 120.400 -0.076 0.000 2.350 120 K HA 0.724 -12.025 4.320 -28.448 0.000 0.241 120 K C -0.103 176.595 176.600 0.162 0.000 0.994 120 K CA -0.962 55.164 56.287 -0.268 0.000 0.839 120 K CB 2.054 34.129 32.500 -0.708 0.000 1.244 120 K HN 0.711 nan 8.250 nan 0.000 0.443 121 G N -0.237 108.638 108.800 0.125 0.000 2.660 121 G HA2 0.553 -12.556 3.960 -28.448 0.000 0.290 121 G HA3 0.553 -12.556 3.960 -28.448 0.000 0.290 121 G C -1.774 173.256 174.900 0.217 0.000 1.432 121 G CA -0.506 44.789 45.100 0.326 0.000 0.807 121 G HN 0.294 nan 8.290 nan 0.000 0.485 122 V N 1.202 121.186 119.914 0.116 0.000 2.531 122 V HA 0.562 -12.387 4.120 -28.448 0.000 0.301 122 V C -0.590 175.506 176.094 0.003 0.000 1.034 122 V CA -1.125 61.157 62.300 -0.030 0.000 0.865 122 V CB 1.763 33.445 31.823 -0.236 0.000 0.995 122 V HN 0.665 nan 8.190 nan 0.000 0.424 123 R N 3.114 123.580 120.500 -0.056 0.000 2.254 123 R HA 0.440 -12.289 4.340 -28.448 0.000 0.318 123 R C -1.351 174.902 176.300 -0.078 0.000 1.031 123 R CA -0.373 55.734 56.100 0.011 0.000 0.905 123 R CB 1.029 31.297 30.300 -0.054 0.000 1.050 123 R HN 0.618 nan 8.270 nan 0.000 0.456 124 Y N 2.844 123.314 120.300 0.283 0.000 2.353 124 Y HA 0.246 -12.360 4.550 -28.593 0.000 0.340 124 Y C 0.053 176.139 175.900 0.311 0.000 0.972 124 Y CA -0.724 57.602 58.100 0.376 0.000 1.157 124 Y CB 1.101 39.904 38.460 0.571 0.000 1.157 124 Y HN 0.240 nan 8.280 nan 0.000 0.495 125 L N 5.030 126.338 121.223 0.140 0.000 2.295 125 L HA 0.494 -12.235 4.340 -28.448 0.000 0.285 125 L C -0.817 175.940 176.870 -0.188 0.000 1.035 125 L CA -0.521 54.341 54.840 0.037 0.000 0.806 125 L CB 0.231 42.237 42.059 -0.089 0.000 1.214 125 L HN 0.418 nan 8.230 nan 0.000 0.426 126 F N 0.751 120.836 119.950 0.225 0.000 2.593 126 F HA 0.617 -11.648 4.527 -27.987 0.000 0.320 126 F C 0.052 176.073 175.800 0.368 0.000 1.060 126 F CA -0.782 57.405 58.000 0.312 0.000 0.940 126 F CB 2.050 41.259 39.000 0.348 0.000 1.268 126 F HN 0.394 nan 8.300 nan 0.000 0.475 127 E N 0.574 121.104 120.200 0.550 0.000 2.272 127 E HA 0.414 -12.305 4.350 -28.448 0.000 0.269 127 E C -1.822 174.856 176.600 0.129 0.000 0.877 127 E CA -0.740 55.863 56.400 0.339 0.000 0.755 127 E CB 2.062 31.898 29.700 0.226 0.000 1.192 127 E HN 0.758 nan 8.360 nan 0.000 0.422 128 c N 5.132 123.630 118.600 -0.170 0.000 2.265 128 c HA 0.422 -12.077 4.570 -28.448 0.000 0.332 128 c C 0.453 174.395 174.090 -0.247 0.000 1.248 128 c CA -0.301 55.759 56.329 -0.448 0.000 1.727 128 c CB -0.889 41.223 42.510 -0.662 0.000 2.348 128 c HN 0.820 nan 8.230 nan 0.000 0.519 129 K N 2.532 122.832 120.400 -0.167 0.000 2.373 129 K HA 0.127 -12.621 4.320 -28.448 0.000 0.202 129 K C -0.005 176.540 176.600 -0.093 0.000 1.025 129 K CA -0.147 56.078 56.287 -0.104 0.000 1.115 129 K CB 0.169 32.640 32.500 -0.048 0.000 0.858 129 K HN 0.645 nan 8.250 nan 0.000 0.525 130 D N 2.328 122.656 120.400 -0.120 0.000 2.352 130 D HA 0.035 -12.394 4.640 -28.448 0.000 0.245 130 D C -1.397 174.855 176.300 -0.080 0.000 1.224 130 D CA -2.122 51.824 54.000 -0.089 0.000 0.879 130 D CB 1.360 42.102 40.800 -0.097 0.000 1.057 130 D HN -0.015 nan 8.370 nan 0.000 0.491 131 P HA -0.122 nan 4.420 nan 0.000 0.220 131 P C 0.692 177.966 177.300 -0.043 0.000 1.148 131 P CA 0.831 63.901 63.100 -0.050 0.000 0.803 131 P CB 0.444 32.122 31.700 -0.036 0.000 0.782 132 E N 0.138 120.315 120.200 -0.038 0.000 2.274 132 E HA -0.017 -12.736 4.350 -28.448 0.000 0.194 132 E C 1.089 177.670 176.600 -0.032 0.000 0.996 132 E CA 0.281 56.663 56.400 -0.029 0.000 0.840 132 E CB -0.637 29.050 29.700 -0.021 0.000 0.772 132 E HN 0.143 nan 8.360 nan 0.000 0.491 133 S N 0.727 116.400 115.700 -0.045 0.000 2.572 133 S HA 0.067 -12.532 4.470 -28.448 0.000 0.279 133 S C 0.813 175.391 174.600 -0.036 0.000 1.341 133 S CA -0.316 57.859 58.200 -0.041 0.000 1.043 133 S CB 0.595 63.751 63.200 -0.072 0.000 0.887 133 S HN -0.128 nan 8.310 nan 0.000 0.516 134 K N 2.159 122.550 120.400 -0.015 0.000 2.358 134 K HA 0.369 -12.380 4.320 -28.448 0.000 0.197 134 K C 0.612 177.197 176.600 -0.025 0.000 1.025 134 K CA 0.039 56.314 56.287 -0.020 0.000 1.104 134 K CB -0.358 32.136 32.500 -0.010 0.000 0.855 134 K HN 0.611 nan 8.250 nan 0.000 0.531 135 A N 2.891 125.714 122.820 0.005 0.000 2.507 135 A HA 0.239 -12.509 4.320 -28.448 0.000 0.235 135 A C -2.129 175.410 177.584 -0.075 0.000 1.070 135 A CA -0.704 51.339 52.037 0.011 0.000 0.768 135 A CB -0.554 18.589 19.000 0.238 0.000 1.011 135 A HN -0.017 nan 8.150 nan 0.000 0.502 136 P HA 0.040 nan 4.420 nan 0.000 0.265 136 P C 0.542 177.828 177.300 -0.023 0.000 1.193 136 P CA 0.035 63.067 63.100 -0.114 0.000 0.765 136 P CB 0.524 32.108 31.700 -0.193 0.000 0.823 137 K N 2.223 122.534 120.400 -0.147 0.000 2.097 137 K HA -0.114 -12.862 4.320 -28.448 0.000 0.206 137 K C -0.226 176.117 176.600 -0.428 0.000 1.049 137 K CA 1.361 57.418 56.287 -0.384 0.000 0.933 137 K CB 0.001 32.136 32.500 -0.607 0.000 0.717 137 K HN 0.442 nan 8.250 nan 0.000 0.442 138 Y N 0.366 120.746 120.300 0.132 0.000 2.442 138 Y HA 0.398 -12.128 4.550 -28.461 0.000 0.344 138 Y C -0.176 175.794 175.900 0.116 0.000 0.976 138 Y CA -1.447 56.746 58.100 0.154 0.000 1.040 138 Y CB 1.504 40.010 38.460 0.077 0.000 1.228 138 Y HN -0.044 nan 8.280 nan 0.000 0.451 139 I N -0.291 120.437 120.570 0.264 0.000 2.769 139 I HA 0.739 -12.160 4.170 -28.448 0.000 0.298 139 I C -1.569 174.572 176.117 0.040 0.000 1.128 139 I CA -1.110 60.202 61.300 0.020 0.000 1.031 139 I CB 2.685 40.512 38.000 -0.289 0.000 1.235 139 I HN 0.567 nan 8.210 nan 0.000 0.423 140 Q N 3.985 123.766 119.800 -0.031 0.000 2.323 140 Q HA 0.528 -12.201 4.340 -28.448 0.000 0.271 140 Q C -1.821 174.138 176.000 -0.068 0.000 1.048 140 Q CA -0.545 55.294 55.803 0.060 0.000 0.792 140 Q CB 3.023 31.832 28.738 0.119 0.000 1.280 140 Q HN 0.562 nan 8.270 nan 0.000 0.441 141 F N 0.847 120.808 119.950 0.018 0.000 2.404 141 F HA 0.457 -12.103 4.527 -28.478 0.000 0.339 141 F C 0.521 176.427 175.800 0.175 0.000 1.105 141 F CA -0.440 57.452 58.000 -0.180 0.000 1.087 141 F CB 1.973 40.325 39.000 -1.080 0.000 1.143 141 F HN 0.312 nan 8.300 nan 0.000 0.491 142 S N 1.876 117.848 115.700 0.453 0.000 2.672 142 S HA 0.460 -12.139 4.470 -28.448 0.000 0.291 142 S C -0.946 173.827 174.600 0.289 0.000 1.145 142 S CA -0.676 57.770 58.200 0.411 0.000 1.013 142 S CB 0.620 64.104 63.200 0.473 0.000 1.017 142 S HN 0.714 nan 8.310 nan 0.000 0.487 143 D N 2.690 123.168 120.400 0.131 0.000 2.881 143 D HA 0.133 -12.296 4.640 -28.448 0.000 0.325 143 D C 0.142 176.356 176.300 -0.143 0.000 1.621 143 D CA -0.266 53.686 54.000 -0.080 0.000 0.785 143 D CB -1.023 39.867 40.800 0.149 0.000 1.233 143 D HN 0.739 nan 8.370 nan 0.000 0.447 144 H N -0.249 118.925 119.070 0.174 0.000 3.010 144 H HA -0.178 -12.687 4.556 -28.442 0.000 0.272 144 H C -0.244 175.124 175.328 0.067 0.000 1.151 144 H CA 0.992 57.119 56.048 0.132 0.000 1.159 144 H CB -2.046 27.788 29.762 0.121 0.000 1.295 144 H HN 0.430 nan 8.280 nan 0.000 0.344 145 I N 1.044 121.670 120.570 0.094 0.000 2.569 145 I HA 0.236 -12.662 4.170 -28.448 0.000 0.296 145 I C 1.534 177.645 176.117 -0.010 0.000 1.028 145 I CA -0.698 60.607 61.300 0.008 0.000 1.082 145 I CB 2.054 40.019 38.000 -0.059 0.000 1.264 145 I HN 0.137 nan 8.210 nan 0.000 0.429 146 I N 2.209 122.713 120.570 -0.110 0.000 4.050 146 I HA 0.750 -12.149 4.170 -28.448 0.000 0.327 146 I C 0.098 176.145 176.117 -0.118 0.000 1.473 146 I CA -0.079 61.122 61.300 -0.166 0.000 1.124 146 I CB 0.627 38.305 38.000 -0.537 0.000 1.129 146 I HN 0.469 nan 8.210 nan 0.000 0.428 147 A N 0.798 123.540 122.820 -0.130 0.000 2.601 147 A HA 0.752 -11.997 4.320 -28.448 0.000 0.291 147 A C -3.010 174.452 177.584 -0.203 0.000 1.075 147 A CA -1.245 50.712 52.037 -0.134 0.000 0.671 147 A CB 0.385 19.327 19.000 -0.096 0.000 1.277 147 A HN -0.030 nan 8.150 nan 0.000 0.417 148 P HA 0.294 nan 4.420 nan 0.000 0.260 148 P C -0.476 176.682 177.300 -0.236 0.000 1.172 148 P CA 0.759 63.707 63.100 -0.255 0.000 0.760 148 P CB 0.146 31.737 31.700 -0.182 0.000 0.773 149 R N 1.856 122.168 120.500 -0.313 0.000 3.513 149 R HA 0.121 -12.607 4.340 -28.448 0.000 0.243 149 R C -1.201 174.896 176.300 -0.339 0.000 1.033 149 R CA -0.845 55.105 56.100 -0.250 0.000 1.083 149 R CB 0.843 31.032 30.300 -0.186 0.000 1.246 149 R HN 0.093 nan 8.270 nan 0.000 0.526 150 K N 2.240 122.493 120.400 -0.246 0.000 2.453 150 K HA 0.029 -12.720 4.320 -28.448 0.000 0.280 150 K C -0.049 176.436 176.600 -0.191 0.000 1.045 150 K CA 0.283 56.430 56.287 -0.233 0.000 1.059 150 K CB 1.211 33.645 32.500 -0.110 0.000 0.901 150 K HN 0.548 nan 8.250 nan 0.000 0.475 151 S N 1.379 116.911 115.700 -0.279 0.000 2.564 151 S HA 0.044 -12.554 4.470 -28.448 0.000 0.278 151 S C 1.206 175.932 174.600 0.210 0.000 1.333 151 S CA -0.152 57.971 58.200 -0.128 0.000 1.048 151 S CB 0.460 63.500 63.200 -0.267 0.000 0.900 151 S HN 0.593 nan 8.310 nan 0.000 0.505 152 S N 2.635 118.450 115.700 0.191 0.000 2.502 152 S HA 0.204 -12.395 4.470 -28.448 0.000 0.215 152 S C 0.328 175.152 174.600 0.373 0.000 1.009 152 S CA -0.210 58.181 58.200 0.317 0.000 0.908 152 S CB -0.249 63.129 63.200 0.296 0.000 0.801 152 S HN 0.973 nan 8.310 nan 0.000 0.505 153 H N -0.615 118.484 119.070 0.048 0.000 3.060 153 H HA 0.542 -11.967 4.556 -28.442 0.000 0.330 153 H C -1.667 173.542 175.328 -0.199 0.000 1.305 153 H CA -1.138 54.711 56.048 -0.331 0.000 1.209 153 H CB 0.494 29.488 29.762 -1.279 0.000 1.913 153 H HN 0.262 nan 8.280 nan 0.000 0.534 154 F N -0.029 119.677 119.950 -0.408 0.000 2.626 154 F HA 0.607 -11.921 4.527 -28.424 0.000 0.311 154 F C -1.471 174.118 175.800 -0.353 0.000 1.088 154 F CA -1.041 56.741 58.000 -0.362 0.000 0.949 154 F CB 1.616 40.536 39.000 -0.132 0.000 1.322 154 F HN 0.511 nan 8.300 nan 0.000 0.461 155 H N 2.597 121.870 119.070 0.338 0.000 2.457 155 H HA 0.629 -11.885 4.556 -28.451 0.000 0.335 155 H C -0.953 174.504 175.328 0.214 0.000 1.115 155 H CA -0.677 55.522 56.048 0.252 0.000 1.219 155 H CB 2.693 32.559 29.762 0.173 0.000 1.471 155 H HN 0.854 nan 8.280 nan 0.000 0.491 156 I N 3.178 123.822 120.570 0.122 0.000 2.533 156 I HA 0.300 -12.599 4.170 -28.448 0.000 0.290 156 I C -1.372 174.581 176.117 -0.273 0.000 1.056 156 I CA -0.806 60.444 61.300 -0.084 0.000 1.057 156 I CB 1.193 39.124 38.000 -0.116 0.000 1.240 156 I HN 0.283 nan 8.210 nan 0.000 0.423 157 F N 7.452 127.398 119.950 -0.006 0.000 2.436 157 F HA 0.600 -11.946 4.527 -28.454 0.000 0.340 157 F C -0.092 175.685 175.800 -0.038 0.000 1.113 157 F CA -0.531 57.485 58.000 0.028 0.000 1.022 157 F CB 1.740 40.773 39.000 0.054 0.000 1.128 157 F HN 0.160 nan 8.300 nan 0.000 0.466 158 M N 2.572 122.235 119.600 0.106 0.000 2.393 158 M HA 0.781 -11.807 4.480 -28.448 0.000 0.299 158 M C -0.162 176.167 176.300 0.050 0.000 1.103 158 M CA -0.473 54.837 55.300 0.016 0.000 0.910 158 M CB 2.590 35.124 32.600 -0.110 0.000 1.659 158 M HN 0.785 nan 8.290 nan 0.000 0.445 159 G N 0.867 109.715 108.800 0.080 0.000 2.506 159 G HA2 0.360 -12.748 3.960 -28.448 0.000 0.292 159 G HA3 0.360 -12.748 3.960 -28.448 0.000 0.292 159 G C -1.022 173.968 174.900 0.151 0.000 1.425 159 G CA -0.592 44.568 45.100 0.100 0.000 0.788 159 G HN 0.682 nan 8.290 nan 0.000 0.490 160 N N -0.565 118.215 118.700 0.134 0.000 2.159 160 N HA 0.099 -12.230 4.740 -28.448 0.000 0.217 160 N C 0.022 175.663 175.510 0.220 0.000 1.223 160 N CA -0.062 53.051 53.050 0.106 0.000 0.896 160 N CB 1.392 39.885 38.487 0.010 0.000 1.064 160 N HN 0.446 nan 8.380 nan 0.000 0.518 161 D N 0.917 121.460 120.400 0.239 0.000 2.355 161 D HA 0.037 -12.392 4.640 -28.448 0.000 0.233 161 D C 0.877 177.271 176.300 0.157 0.000 0.997 161 D CA 1.140 55.242 54.000 0.171 0.000 0.920 161 D CB 0.307 41.151 40.800 0.074 0.000 1.063 161 D HN 0.177 nan 8.370 nan 0.000 0.465 162 S N -0.944 114.725 115.700 -0.051 0.000 2.565 162 S HA 0.228 -12.371 4.470 -28.448 0.000 0.269 162 S C 0.452 174.683 174.600 -0.616 0.000 1.153 162 S CA -0.780 57.165 58.200 -0.424 0.000 0.835 162 S CB 2.430 65.501 63.200 -0.215 0.000 1.122 162 S HN -0.150 nan 8.310 nan 0.000 0.462 163 Q N 0.537 119.845 119.800 -0.819 0.000 2.124 163 Q HA -0.185 -12.914 4.340 -28.448 0.000 0.202 163 Q C 1.880 177.729 176.000 -0.252 0.000 0.977 163 Q CA 2.084 57.615 55.803 -0.453 0.000 0.850 163 Q CB -0.454 28.066 28.738 -0.363 0.000 0.901 163 Q HN 0.857 nan 8.270 nan 0.000 0.429 164 Q N 0.426 120.093 119.800 -0.223 0.000 2.084 164 Q HA -0.081 -12.810 4.340 -28.448 0.000 0.202 164 Q C 2.126 178.058 176.000 -0.112 0.000 0.978 164 Q CA 1.666 57.381 55.803 -0.146 0.000 0.844 164 Q CB -0.371 28.296 28.738 -0.119 0.000 0.898 164 Q HN 0.172 nan 8.270 nan 0.000 0.426 165 S N -0.617 115.020 115.700 -0.105 0.000 2.370 165 S HA -0.099 -12.698 4.470 -28.448 0.000 0.226 165 S C 1.630 176.207 174.600 -0.038 0.000 1.033 165 S CA 1.277 59.445 58.200 -0.055 0.000 1.011 165 S CB -0.271 62.909 63.200 -0.034 0.000 0.852 165 S HN 0.454 nan 8.310 nan 0.000 0.457 166 L N 0.707 121.897 121.223 -0.056 0.000 2.156 166 L HA -0.034 -12.763 4.340 -28.448 0.000 0.208 166 L C 2.154 178.920 176.870 -0.174 0.000 1.095 166 L CA 0.757 55.571 54.840 -0.043 0.000 0.770 166 L CB -0.515 41.541 42.059 -0.005 0.000 0.914 166 L HN 0.315 nan 8.230 nan 0.000 0.439 167 L N -0.170 120.950 121.223 -0.172 0.000 2.083 167 L HA -0.189 -12.918 4.340 -28.448 0.000 0.209 167 L C 2.169 178.968 176.870 -0.118 0.000 1.083 167 L CA 0.950 55.679 54.840 -0.184 0.000 0.752 167 L CB -0.641 41.334 42.059 -0.140 0.000 0.899 167 L HN 0.357 nan 8.230 nan 0.000 0.433 168 N N -0.066 118.592 118.700 -0.069 0.000 2.381 168 N HA -0.119 -12.448 4.740 -28.448 0.000 0.182 168 N C 0.744 176.264 175.510 0.018 0.000 1.025 168 N CA 0.515 53.552 53.050 -0.021 0.000 0.888 168 N CB -0.331 38.147 38.487 -0.015 0.000 0.965 168 N HN 0.272 nan 8.380 nan 0.000 0.438 169 E N 0.424 120.639 120.200 0.026 0.000 2.324 169 E HA 0.047 -12.672 4.350 -28.448 0.000 0.271 169 E C 0.646 177.382 176.600 0.227 0.000 1.028 169 E CA 0.343 56.826 56.400 0.139 0.000 0.890 169 E CB 0.341 30.189 29.700 0.246 0.000 1.004 169 E HN -0.001 nan 8.360 nan 0.000 0.431 170 M N 3.200 122.962 119.600 0.269 0.000 2.163 170 M HA 0.052 -12.536 4.480 -28.448 0.000 0.356 170 M C 0.834 177.411 176.300 0.463 0.000 0.863 170 M CA 0.318 55.818 55.300 0.334 0.000 1.113 170 M CB 0.231 32.946 32.600 0.193 0.000 2.038 170 M HN 0.712 nan 8.290 nan 0.000 0.691 171 E N 0.054 120.401 120.200 0.244 0.000 2.413 171 E HA 0.069 -12.650 4.350 -28.448 0.000 0.203 171 E C 0.322 176.574 176.600 -0.580 0.000 0.957 171 E CA 0.129 56.520 56.400 -0.015 0.000 0.950 171 E CB 0.390 30.058 29.700 -0.055 0.000 0.957 171 E HN 0.229 nan 8.360 nan 0.000 0.497 172 N N 1.004 119.433 118.700 -0.451 0.000 2.407 172 N HA 0.152 -12.177 4.740 -28.448 0.000 0.277 172 N C -1.723 173.504 175.510 -0.471 0.000 0.995 172 N CA -0.753 51.905 53.050 -0.655 0.000 0.903 172 N CB 0.927 39.227 38.487 -0.312 0.000 1.218 172 N HN 0.256 nan 8.380 nan 0.000 0.487 173 W N 2.985 124.169 121.300 -0.193 0.000 1.851 173 W HA 0.336 -12.074 4.660 -28.450 0.000 0.303 173 W C -2.932 173.534 176.519 -0.088 0.000 0.969 173 W CA -1.749 55.365 57.345 -0.384 0.000 1.537 173 W CB -0.738 28.488 29.460 -0.390 0.000 1.682 173 W HN 0.318 nan 8.180 nan 0.000 0.367 174 P HA -0.047 nan 4.420 nan 0.000 0.263 174 P C 0.244 177.682 177.300 0.230 0.000 1.168 174 P CA 1.598 64.774 63.100 0.127 0.000 0.759 174 P CB 0.798 32.623 31.700 0.207 0.000 0.782 175 T N 3.297 117.796 114.554 -0.092 0.000 2.881 175 T HA 0.503 -12.216 4.350 -28.448 0.000 0.290 175 T C -1.100 173.228 174.700 -0.619 0.000 1.000 175 T CA -0.224 61.811 62.100 -0.108 0.000 0.978 175 T CB 0.536 69.528 68.868 0.206 0.000 0.997 175 T HN 0.102 nan 8.240 nan 0.000 0.443 176 Y N 1.531 121.553 120.300 -0.464 0.000 2.391 176 Y HA 0.615 -11.901 4.550 -28.444 0.000 0.341 176 Y C -0.652 175.120 175.900 -0.212 0.000 0.965 176 Y CA -0.959 56.877 58.100 -0.439 0.000 1.067 176 Y CB 1.529 39.393 38.460 -0.994 0.000 1.199 176 Y HN 0.611 nan 8.280 nan 0.000 0.450 177 Y N 2.595 123.016 120.300 0.201 0.000 2.598 177 Y HA 0.496 -12.019 4.550 -28.442 0.000 0.340 177 Y C -2.342 173.779 175.900 0.368 0.000 1.038 177 Y CA -2.857 55.441 58.100 0.330 0.000 1.100 177 Y CB 1.970 40.487 38.460 0.095 0.000 1.281 177 Y HN 0.393 nan 8.280 nan 0.000 0.488 178 P HA -0.088 nan 4.420 nan 0.000 0.264 178 P C 0.030 177.348 177.300 0.031 0.000 1.193 178 P CA 0.549 63.575 63.100 -0.122 0.000 0.763 178 P CB 0.253 31.852 31.700 -0.168 0.000 0.810 179 Y N 4.338 124.571 120.300 -0.111 0.000 2.241 179 Y HA -0.308 -12.827 4.550 -28.449 0.000 0.286 179 Y C 2.123 177.989 175.900 -0.057 0.000 1.166 179 Y CA 1.876 59.947 58.100 -0.048 0.000 1.203 179 Y CB -0.334 38.084 38.460 -0.070 0.000 0.977 179 Y HN 0.415 nan 8.280 nan 0.000 0.529 180 Q N 0.301 120.069 119.800 -0.054 0.000 2.291 180 Q HA -0.101 -12.830 4.340 -28.448 0.000 0.205 180 Q C 0.532 176.456 176.000 -0.127 0.000 0.970 180 Q CA 0.751 56.494 55.803 -0.100 0.000 0.876 180 Q CB -0.729 27.979 28.738 -0.050 0.000 0.935 180 Q HN 0.460 nan 8.270 nan 0.000 0.455 181 L N 3.490 124.653 121.223 -0.099 0.000 2.453 181 L HA 0.052 -12.677 4.340 -28.448 0.000 0.272 181 L C 0.895 177.683 176.870 -0.136 0.000 1.182 181 L CA -0.225 54.564 54.840 -0.085 0.000 0.858 181 L CB 0.679 42.720 42.059 -0.029 0.000 1.120 181 L HN 0.207 nan 8.230 nan 0.000 0.474 182 S N 1.117 116.744 115.700 -0.121 0.000 2.580 182 S HA -0.018 -12.617 4.470 -28.448 0.000 0.266 182 S C 1.319 175.834 174.600 -0.142 0.000 1.354 182 S CA -0.088 58.033 58.200 -0.132 0.000 1.008 182 S CB 1.325 64.462 63.200 -0.105 0.000 0.898 182 S HN 0.768 nan 8.310 nan 0.000 0.555 183 S N 1.047 116.661 115.700 -0.143 0.000 2.368 183 S HA -0.176 -12.775 4.470 -28.448 0.000 0.225 183 S C 1.502 176.012 174.600 -0.151 0.000 1.030 183 S CA 1.485 59.595 58.200 -0.151 0.000 0.999 183 S CB -0.990 62.130 63.200 -0.132 0.000 0.844 183 S HN 0.801 nan 8.310 nan 0.000 0.459 184 E N 1.108 121.235 120.200 -0.123 0.000 2.085 184 E HA -0.117 -12.835 4.350 -28.448 0.000 0.194 184 E C 2.112 178.640 176.600 -0.119 0.000 0.994 184 E CA 1.496 57.829 56.400 -0.112 0.000 0.801 184 E CB -0.336 29.312 29.700 -0.087 0.000 0.743 184 E HN 0.655 nan 8.360 nan 0.000 0.453 185 E N -0.037 120.094 120.200 -0.115 0.000 2.106 185 E HA -0.100 -12.819 4.350 -28.448 0.000 0.192 185 E C 1.878 178.389 176.600 -0.149 0.000 0.984 185 E CA 0.667 57.005 56.400 -0.103 0.000 0.806 185 E CB -0.129 29.528 29.700 -0.072 0.000 0.750 185 E HN 0.102 nan 8.360 nan 0.000 0.458 186 V N -0.125 119.655 119.914 -0.223 0.000 2.255 186 V HA -0.275 -13.224 4.120 -28.448 0.000 0.247 186 V C 2.441 178.308 176.094 -0.378 0.000 1.051 186 V CA 1.734 63.781 62.300 -0.422 0.000 1.018 186 V CB -0.652 30.878 31.823 -0.489 0.000 0.641 186 V HN 0.168 nan 8.190 nan 0.000 0.445 187 V N -0.017 119.734 119.914 -0.271 0.000 2.287 187 V HA -0.276 -13.225 4.120 -28.448 0.000 0.248 187 V C 2.603 178.594 176.094 -0.171 0.000 1.053 187 V CA 2.316 64.478 62.300 -0.230 0.000 1.027 187 V CB -0.688 31.021 31.823 -0.190 0.000 0.646 187 V HN 0.598 nan 8.190 nan 0.000 0.447 188 E N 0.175 120.296 120.200 -0.132 0.000 2.110 188 E HA -0.204 -12.923 4.350 -28.448 0.000 0.193 188 E C 2.124 178.685 176.600 -0.064 0.000 0.988 188 E CA 1.206 57.554 56.400 -0.086 0.000 0.804 188 E CB -0.215 29.444 29.700 -0.067 0.000 0.745 188 E HN 0.505 nan 8.360 nan 0.000 0.458 189 E N -0.151 120.008 120.200 -0.068 0.000 2.047 189 E HA -0.121 -12.839 4.350 -28.448 0.000 0.191 189 E C 2.145 178.775 176.600 0.050 0.000 0.987 189 E CA 1.124 57.544 56.400 0.034 0.000 0.799 189 E CB -0.358 29.421 29.700 0.132 0.000 0.752 189 E HN 0.425 nan 8.360 nan 0.000 0.449 190 M N -0.596 118.956 119.600 -0.079 0.000 2.159 190 M HA -0.144 -12.733 4.480 -28.448 0.000 0.263 190 M C 2.254 178.543 176.300 -0.019 0.000 1.063 190 M CA 1.099 56.365 55.300 -0.057 0.000 1.110 190 M CB -0.239 32.257 32.600 -0.172 0.000 1.374 190 M HN 0.071 nan 8.290 nan 0.000 0.411 191 M N -0.303 119.269 119.600 -0.048 0.000 2.267 191 M HA -0.133 -12.722 4.480 -28.448 0.000 0.263 191 M C 1.562 177.867 176.300 0.009 0.000 1.063 191 M CA 1.462 56.745 55.300 -0.029 0.000 1.090 191 M CB -0.019 32.553 32.600 -0.046 0.000 1.392 191 M HN 0.108 nan 8.290 nan 0.000 0.422 192 S N -2.440 113.275 115.700 0.026 0.000 3.200 192 S HA 0.235 -12.364 4.470 -28.448 0.000 0.173 192 S C 0.168 174.828 174.600 0.100 0.000 0.768 192 S CA -0.480 57.739 58.200 0.032 0.000 1.018 192 S CB -0.268 62.920 63.200 -0.020 0.000 0.769 192 S HN 0.465 nan 8.310 nan 0.000 0.736 193 H N 0.000 119.100 119.070 0.050 0.000 2.539 193 H HA 0.000 -12.511 4.556 -28.446 0.000 0.296 193 H CA 0.000 56.087 56.048 0.066 0.000 1.023 193 H CB 0.000 29.822 29.762 0.099 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496