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 1uwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNCAEATALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.621 120.324 118.700 0.006 0.000 2.364 2 N HA 0.441 5.181 4.740 -0.000 0.000 0.264 2 N C 0.829 176.342 175.510 0.006 0.000 1.263 2 N CA -0.029 53.025 53.050 0.006 0.000 0.959 2 N CB 0.346 38.836 38.487 0.004 0.000 1.204 2 N HN 0.657 nan 8.380 nan 0.000 0.550 3 R N -1.542 118.962 120.500 0.006 0.000 2.115 3 R HA -0.134 4.205 4.340 -0.000 0.000 0.230 3 R C 1.595 177.896 176.300 0.000 0.000 1.111 3 R CA 0.897 57.000 56.100 0.004 0.000 0.976 3 R CB -0.399 29.904 30.300 0.005 0.000 0.870 3 R HN 0.669 nan 8.270 nan 0.000 0.445 4 Q N 1.515 121.315 119.800 -0.000 0.000 2.084 4 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 4 Q C 1.526 177.523 176.000 -0.005 0.000 0.978 4 Q CA 2.042 57.843 55.803 -0.003 0.000 0.844 4 Q CB 0.016 28.753 28.738 -0.003 0.000 0.898 4 Q HN 0.642 nan 8.270 nan 0.000 0.426 5 E N 0.188 120.386 120.200 -0.003 0.000 2.106 5 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 5 E C 2.017 178.614 176.600 -0.006 0.000 0.984 5 E CA 0.790 57.187 56.400 -0.005 0.000 0.806 5 E CB -0.058 29.640 29.700 -0.004 0.000 0.750 5 E HN 0.159 nan 8.360 nan 0.000 0.458 6 L N 0.950 122.171 121.223 -0.003 0.000 2.141 6 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 6 L C 1.955 178.820 176.870 -0.009 0.000 1.094 6 L CA 1.296 56.134 54.840 -0.003 0.000 0.763 6 L CB -0.087 41.974 42.059 0.003 0.000 0.908 6 L HN 0.110 nan 8.230 nan 0.000 0.437 7 I N -0.728 119.836 120.570 -0.009 0.000 2.226 7 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 7 I C 2.383 178.490 176.117 -0.017 0.000 1.100 7 I CA 1.681 62.973 61.300 -0.014 0.000 1.374 7 I CB -0.603 37.391 38.000 -0.011 0.000 1.057 7 I HN 0.463 nan 8.210 nan 0.000 0.413 8 T N -1.927 112.619 114.554 -0.014 0.000 2.788 8 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 8 T C 1.745 176.434 174.700 -0.018 0.000 1.044 8 T CA 0.957 63.047 62.100 -0.016 0.000 1.139 8 T CB -0.276 68.584 68.868 -0.014 0.000 0.867 8 T HN 0.235 nan 8.240 nan 0.000 0.454 9 E N 1.778 121.968 120.200 -0.017 0.000 2.051 9 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 9 E C 2.657 179.244 176.600 -0.021 0.000 0.991 9 E CA 1.414 57.803 56.400 -0.018 0.000 0.799 9 E CB -0.732 28.959 29.700 -0.016 0.000 0.748 9 E HN 0.705 nan 8.360 nan 0.000 0.449 10 A N 1.042 123.849 122.820 -0.023 0.000 1.930 10 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 10 A C 2.370 179.932 177.584 -0.037 0.000 1.175 10 A CA 0.901 52.920 52.037 -0.030 0.000 0.627 10 A CB -0.606 18.375 19.000 -0.033 0.000 0.815 10 A HN 0.169 nan 8.150 nan 0.000 0.443 11 L N -0.911 120.291 121.223 -0.034 0.000 2.093 11 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 11 L C 2.545 179.393 176.870 -0.036 0.000 1.085 11 L CA 1.505 56.322 54.840 -0.039 0.000 0.755 11 L CB -0.362 41.678 42.059 -0.032 0.000 0.904 11 L HN 0.363 nan 8.230 nan 0.000 0.435 12 K N 0.000 120.383 120.400 -0.029 0.000 2.062 12 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 12 K C 2.285 178.871 176.600 -0.024 0.000 1.051 12 K CA 1.124 57.396 56.287 -0.024 0.000 0.941 12 K CB -0.221 32.267 32.500 -0.020 0.000 0.719 12 K HN 0.221 nan 8.250 nan 0.000 0.440 13 A N 1.920 124.725 122.820 -0.024 0.000 1.940 13 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 13 A C 2.100 179.667 177.584 -0.029 0.000 1.176 13 A CA 1.687 53.712 52.037 -0.020 0.000 0.631 13 A CB -0.572 18.417 19.000 -0.019 0.000 0.814 13 A HN 0.269 nan 8.150 nan 0.000 0.446 14 R N -0.254 120.218 120.500 -0.046 0.000 2.127 14 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 14 R C 0.849 177.115 176.300 -0.056 0.000 1.134 14 R CA 1.825 57.885 56.100 -0.067 0.000 0.975 14 R CB -0.362 29.883 30.300 -0.091 0.000 0.865 14 R HN 0.426 nan 8.270 nan 0.000 0.447 15 D N -0.091 120.285 120.400 -0.040 0.000 2.350 15 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 15 D C 1.282 177.575 176.300 -0.012 0.000 0.968 15 D CA 0.739 54.721 54.000 -0.029 0.000 0.894 15 D CB 0.143 40.928 40.800 -0.024 0.000 0.909 15 D HN 0.287 nan 8.370 nan 0.000 0.520 16 M N 0.208 119.805 119.600 -0.005 0.000 2.502 16 M HA 0.192 4.671 4.480 -0.000 0.000 0.243 16 M C 0.799 177.122 176.300 0.038 0.000 1.130 16 M CA -0.267 55.042 55.300 0.016 0.000 1.055 16 M CB -0.751 31.858 32.600 0.016 0.000 1.457 16 M HN -0.201 nan 8.290 nan 0.000 0.488 17 A N 0.802 123.633 122.820 0.019 0.000 2.561 17 A HA 0.032 4.352 4.320 -0.000 0.000 0.234 17 A C -0.606 177.033 177.584 0.092 0.000 1.055 17 A CA 0.288 52.345 52.037 0.034 0.000 0.756 17 A CB -0.395 18.586 19.000 -0.032 0.000 0.986 17 A HN 0.450 nan 8.150 nan 0.000 0.505 18 Y N 2.183 122.480 120.300 -0.004 0.000 2.712 18 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 18 Y C 0.216 176.127 175.900 0.018 0.000 0.995 18 Y CA -0.670 57.433 58.100 0.004 0.000 1.283 18 Y CB 0.525 38.999 38.460 0.024 0.000 1.092 18 Y HN 0.755 nan 8.280 nan 0.000 0.519 19 A N 8.197 130.813 122.820 -0.340 0.000 3.355 19 A HA 0.396 4.716 4.320 -0.000 0.000 0.290 19 A C -2.314 175.059 177.584 -0.350 0.000 0.973 19 A CA -1.019 50.841 52.037 -0.295 0.000 0.933 19 A CB 0.220 19.157 19.000 -0.106 0.000 1.138 19 A HN 0.538 nan 8.150 nan 0.000 0.490 20 P HA -0.110 nan 4.420 nan 0.000 0.229 20 P C 0.579 177.537 177.300 -0.570 0.000 1.160 20 P CA 1.142 63.891 63.100 -0.586 0.000 0.777 20 P CB 0.039 31.294 31.700 -0.743 0.000 0.814 21 Y N 1.099 121.290 120.300 -0.182 0.000 2.262 21 Y HA -0.046 4.503 4.550 -0.000 0.000 0.295 21 Y C 2.946 178.777 175.900 -0.114 0.000 1.121 21 Y CA 1.570 59.601 58.100 -0.115 0.000 1.144 21 Y CB -0.864 37.486 38.460 -0.184 0.000 1.043 21 Y HN 0.038 nan 8.280 nan 0.000 0.528 22 S N -0.864 114.825 115.700 -0.018 0.000 2.486 22 S HA 0.066 4.536 4.470 -0.000 0.000 0.220 22 S C 0.836 175.461 174.600 0.041 0.000 1.011 22 S CA 0.314 58.511 58.200 -0.005 0.000 0.921 22 S CB -0.088 63.106 63.200 -0.010 0.000 0.785 22 S HN 0.227 nan 8.310 nan 0.000 0.517 23 K N -0.115 120.284 120.400 -0.001 0.000 3.088 23 K HA -0.151 4.169 4.320 -0.000 0.000 0.273 23 K C -0.748 175.901 176.600 0.081 0.000 1.111 23 K CA 0.887 57.173 56.287 -0.000 0.000 0.803 23 K CB -2.473 30.027 32.500 -0.000 0.000 1.226 23 K HN 0.604 nan 8.250 nan 0.000 0.485 24 F N 1.795 121.701 119.950 -0.073 0.000 2.359 24 F HA 0.298 4.825 4.527 -0.000 0.000 0.369 24 F C -0.005 175.763 175.800 -0.054 0.000 1.084 24 F CA -0.565 57.402 58.000 -0.056 0.000 1.096 24 F CB 0.690 39.658 39.000 -0.053 0.000 1.335 24 F HN -0.022 nan 8.300 nan 0.000 0.457 25 Q N 4.298 123.854 119.800 -0.405 0.000 2.261 25 Q HA 0.611 4.951 4.340 -0.000 0.000 0.252 25 Q C -1.041 174.656 176.000 -0.506 0.000 0.915 25 Q CA -0.747 54.853 55.803 -0.339 0.000 0.915 25 Q CB 2.463 31.079 28.738 -0.204 0.000 1.204 25 Q HN 0.437 nan 8.270 nan 0.000 0.421 26 V N 1.035 120.763 119.914 -0.311 0.000 2.735 26 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 26 V C 0.072 176.085 176.094 -0.135 0.000 1.061 26 V CA -0.810 61.338 62.300 -0.252 0.000 0.913 26 V CB 2.085 33.818 31.823 -0.149 0.000 1.005 26 V HN 0.883 nan 8.190 nan 0.000 0.428 27 G N 1.730 110.462 108.800 -0.113 0.000 2.524 27 G HA2 0.857 4.817 3.960 -0.000 0.000 0.310 27 G HA3 0.857 4.817 3.960 -0.000 0.000 0.310 27 G C -1.063 173.800 174.900 -0.062 0.000 1.279 27 G CA -0.309 44.746 45.100 -0.075 0.000 0.974 27 G HN 1.196 nan 8.290 nan 0.000 0.484 28 A N -0.220 122.569 122.820 -0.051 0.000 2.515 28 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 28 A C -0.560 177.002 177.584 -0.038 0.000 1.059 28 A CA -0.185 51.821 52.037 -0.053 0.000 0.698 28 A CB 1.854 20.810 19.000 -0.074 0.000 1.289 28 A HN 2.180 nan 8.150 nan 0.000 0.404 29 A N 1.135 123.935 122.820 -0.034 0.000 2.375 29 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 29 A C -1.425 176.150 177.584 -0.015 0.000 1.066 29 A CA -0.368 51.661 52.037 -0.013 0.000 0.722 29 A CB 0.981 19.974 19.000 -0.010 0.000 1.206 29 A HN 1.650 nan 8.150 nan 0.000 0.435 30 L N 3.083 124.311 121.223 0.008 0.000 2.287 30 L HA 0.722 5.062 4.340 -0.000 0.000 0.287 30 L C -1.052 175.882 176.870 0.107 0.000 1.022 30 L CA -0.689 54.147 54.840 -0.007 0.000 0.814 30 L CB 1.354 43.337 42.059 -0.127 0.000 1.217 30 L HN 0.653 nan 8.230 nan 0.000 0.420 31 L N 5.348 126.638 121.223 0.112 0.000 2.272 31 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 31 L C 0.358 177.380 176.870 0.253 0.000 1.032 31 L CA 0.145 55.073 54.840 0.147 0.000 0.810 31 L CB 1.362 43.473 42.059 0.087 0.000 1.205 31 L HN 0.866 nan 8.230 nan 0.000 0.422 32 T N 1.038 115.758 114.554 0.276 0.000 2.847 32 T HA 0.320 4.670 4.350 -0.000 0.000 0.279 32 T C 1.120 175.896 174.700 0.126 0.000 0.984 32 T CA -0.628 61.634 62.100 0.271 0.000 0.988 32 T CB 0.818 69.841 68.868 0.258 0.000 1.040 32 T HN 0.550 nan 8.240 nan 0.000 0.528 33 K N 0.606 121.039 120.400 0.055 0.000 2.103 33 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 33 K C 1.438 178.055 176.600 0.028 0.000 1.048 33 K CA 1.350 57.652 56.287 0.026 0.000 0.930 33 K CB -0.499 31.992 32.500 -0.014 0.000 0.716 33 K HN 0.639 nan 8.250 nan 0.000 0.444 34 D N -0.222 120.197 120.400 0.031 0.000 2.363 34 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 34 D C 0.917 177.234 176.300 0.028 0.000 1.020 34 D CA 0.818 54.833 54.000 0.026 0.000 0.892 34 D CB 0.227 41.042 40.800 0.025 0.000 0.900 34 D HN 0.423 nan 8.370 nan 0.000 0.531 35 G N 1.604 110.429 108.800 0.041 0.000 2.132 35 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.234 35 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.234 35 G C 0.355 175.266 174.900 0.017 0.000 0.989 35 G CA 0.124 45.242 45.100 0.031 0.000 0.676 35 G HN 0.381 nan 8.290 nan 0.000 0.522 36 K N 0.213 120.630 120.400 0.028 0.000 2.144 36 K HA 0.629 4.949 4.320 -0.000 0.000 0.270 36 K C -0.076 176.495 176.600 -0.049 0.000 1.005 36 K CA -0.597 55.664 56.287 -0.043 0.000 0.932 36 K CB 1.199 33.660 32.500 -0.065 0.000 1.021 36 K HN 0.028 nan 8.250 nan 0.000 0.462 37 V N 4.613 124.433 119.914 -0.156 0.000 2.417 37 V HA 0.297 4.417 4.120 -0.000 0.000 0.291 37 V C -1.249 174.696 176.094 -0.248 0.000 1.024 37 V CA -0.731 61.506 62.300 -0.105 0.000 0.861 37 V CB 1.006 32.794 31.823 -0.059 0.000 0.985 37 V HN 0.655 nan 8.190 nan 0.000 0.436 38 Y N 3.896 124.204 120.300 0.013 0.000 2.328 38 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 38 Y C 0.669 176.554 175.900 -0.025 0.000 0.966 38 Y CA -0.594 57.507 58.100 0.001 0.000 1.136 38 Y CB 1.501 39.964 38.460 0.005 0.000 1.170 38 Y HN 0.482 nan 8.280 nan 0.000 0.470 39 R N 1.709 122.270 120.500 0.101 0.000 2.457 39 R HA 0.729 5.069 4.340 -0.000 0.000 0.284 39 R C -0.035 176.291 176.300 0.044 0.000 1.024 39 R CA -0.703 55.424 56.100 0.045 0.000 1.025 39 R CB 1.305 31.615 30.300 0.017 0.000 1.063 39 R HN 0.867 nan 8.270 nan 0.000 0.493 40 G N 0.386 109.189 108.800 0.005 0.000 2.619 40 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 40 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 40 G C -1.124 173.764 174.900 -0.019 0.000 1.334 40 G CA -0.554 44.540 45.100 -0.011 0.000 0.934 40 G HN 0.839 nan 8.290 nan 0.000 0.476 41 C N 0.439 119.734 119.300 -0.009 0.000 3.239 41 C HA 0.775 5.235 4.460 -0.000 0.000 0.317 41 C C -0.405 174.591 174.990 0.010 0.000 1.310 41 C CA -1.497 57.515 59.018 -0.009 0.000 1.371 41 C CB 1.327 29.069 27.740 0.004 0.000 1.714 41 C HN 0.938 nan 8.230 nan 0.000 0.473 42 N N 1.051 119.754 118.700 0.005 0.000 2.508 42 N HA 0.513 5.253 4.740 -0.000 0.000 0.264 42 N C -0.973 174.587 175.510 0.083 0.000 1.216 42 N CA -0.165 52.906 53.050 0.034 0.000 0.943 42 N CB 0.690 39.194 38.487 0.029 0.000 1.113 42 N HN 0.876 nan 8.380 nan 0.000 0.447 43 I N 0.393 121.037 120.570 0.123 0.000 2.468 43 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 43 I C 0.131 176.381 176.117 0.221 0.000 1.038 43 I CA -0.582 60.859 61.300 0.235 0.000 1.083 43 I CB 1.582 39.712 38.000 0.217 0.000 1.223 43 I HN 0.436 nan 8.210 nan 0.000 0.443 44 E N 4.740 125.070 120.200 0.218 0.000 2.330 44 E HA 0.431 4.781 4.350 -0.000 0.000 0.256 44 E C -0.593 176.179 176.600 0.286 0.000 1.146 44 E CA -0.855 55.640 56.400 0.158 0.000 0.945 44 E CB 1.465 31.226 29.700 0.103 0.000 1.182 44 E HN 0.434 nan 8.360 nan 0.000 0.480 45 N N -1.034 117.714 118.700 0.080 0.000 2.405 45 N HA 0.163 4.903 4.740 -0.000 0.000 0.274 45 N C -0.281 174.941 175.510 -0.480 0.000 1.170 45 N CA -0.008 53.050 53.050 0.013 0.000 0.848 45 N CB 1.859 40.377 38.487 0.052 0.000 1.629 45 N HN 0.457 nan 8.380 nan 0.000 0.481 46 A N 1.982 124.535 122.820 -0.446 0.000 1.986 46 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 46 A C 0.979 178.432 177.584 -0.218 0.000 1.171 46 A CA 1.817 53.547 52.037 -0.512 0.000 0.640 46 A CB -0.454 18.510 19.000 -0.060 0.000 0.811 46 A HN 0.665 nan 8.150 nan 0.000 0.451 47 A N -0.859 121.904 122.820 -0.096 0.000 2.650 47 A HA 0.544 4.864 4.320 -0.000 0.000 0.320 47 A C 0.567 178.193 177.584 0.070 0.000 1.466 47 A CA -0.623 51.393 52.037 -0.034 0.000 1.099 47 A CB -0.589 18.400 19.000 -0.019 0.000 1.136 47 A HN 0.517 nan 8.150 nan 0.000 0.532 48 Y N 1.806 122.006 120.300 -0.167 0.000 2.132 48 Y HA -0.371 4.179 4.550 -0.000 0.000 0.280 48 Y C 2.857 178.719 175.900 -0.062 0.000 1.193 48 Y CA 1.425 59.450 58.100 -0.125 0.000 1.157 48 Y CB -0.106 38.297 38.460 -0.095 0.000 0.966 48 Y HN 0.821 nan 8.280 nan 0.000 0.511 49 S N -0.440 115.331 115.700 0.119 0.000 2.465 49 S HA -0.219 4.251 4.470 -0.000 0.000 0.241 49 S C 1.491 176.122 174.600 0.051 0.000 1.000 49 S CA 1.287 59.527 58.200 0.066 0.000 0.964 49 S CB -0.349 62.874 63.200 0.038 0.000 0.763 49 S HN 0.343 nan 8.310 nan 0.000 0.512 50 M N 1.267 120.897 119.600 0.050 0.000 2.561 50 M HA 0.329 4.809 4.480 -0.000 0.000 0.238 50 M C 0.305 176.641 176.300 0.060 0.000 1.131 50 M CA -0.907 54.422 55.300 0.049 0.000 1.046 50 M CB -0.740 31.886 32.600 0.044 0.000 1.532 50 M HN 0.301 nan 8.290 nan 0.000 0.497 51 C N 1.654 120.980 119.300 0.044 0.000 2.634 51 C HA 0.119 4.579 4.460 -0.000 0.000 0.417 51 C C 0.880 175.912 174.990 0.069 0.000 1.334 51 C CA -0.606 58.438 59.018 0.044 0.000 1.829 51 C CB -1.145 26.587 27.740 -0.012 0.000 2.665 51 C HN 0.452 nan 8.230 nan 0.000 0.614 52 N N 0.630 119.383 118.700 0.089 0.000 2.321 52 N HA 0.502 5.242 4.740 -0.000 0.000 0.299 52 N C -0.800 174.748 175.510 0.062 0.000 1.048 52 N CA -0.387 52.723 53.050 0.100 0.000 0.836 52 N CB 0.796 39.372 38.487 0.148 0.000 1.269 52 N HN 0.742 nan 8.380 nan 0.000 0.486 53 C N 1.713 121.029 119.300 0.026 0.000 2.443 53 C HA 0.561 5.021 4.460 -0.000 0.000 0.369 53 C C 2.168 177.130 174.990 -0.046 0.000 1.241 53 C CA -0.386 58.630 59.018 -0.003 0.000 2.413 53 C CB 0.379 28.111 27.740 -0.012 0.000 2.451 53 C HN 0.918 nan 8.230 nan 0.000 0.595 54 A N 1.090 123.885 122.820 -0.042 0.000 1.883 54 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 54 A C 1.883 179.398 177.584 -0.114 0.000 1.186 54 A CA 2.035 54.034 52.037 -0.063 0.000 0.624 54 A CB -0.595 18.371 19.000 -0.056 0.000 0.822 54 A HN 0.940 nan 8.150 nan 0.000 0.444 55 E N 0.226 120.350 120.200 -0.126 0.000 2.058 55 E HA -0.090 4.259 4.350 -0.000 0.000 0.194 55 E C 2.223 178.638 176.600 -0.308 0.000 0.997 55 E CA 1.495 57.788 56.400 -0.178 0.000 0.801 55 E CB -0.503 29.111 29.700 -0.143 0.000 0.746 55 E HN 0.601 nan 8.360 nan 0.000 0.450 56 A N 0.421 123.010 122.820 -0.384 0.000 1.902 56 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 56 A C 2.391 179.411 177.584 -0.941 0.000 1.181 56 A CA 2.025 53.561 52.037 -0.835 0.000 0.623 56 A CB -1.080 17.502 19.000 -0.698 0.000 0.818 56 A HN 0.264 nan 8.150 nan 0.000 0.443 57 T N 0.377 114.702 114.554 -0.382 0.000 2.684 57 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 57 T C 2.214 176.843 174.700 -0.118 0.000 1.036 57 T CA 1.826 63.849 62.100 -0.127 0.000 1.148 57 T CB -0.492 68.365 68.868 -0.020 0.000 0.863 57 T HN 0.615 nan 8.240 nan 0.000 0.436 58 A N 0.941 123.666 122.820 -0.159 0.000 1.877 58 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 58 A C 2.319 179.778 177.584 -0.209 0.000 1.186 58 A CA 1.250 53.218 52.037 -0.116 0.000 0.620 58 A CB -0.825 18.107 19.000 -0.113 0.000 0.822 58 A HN 0.473 nan 8.150 nan 0.000 0.443 59 L N -1.733 119.289 121.223 -0.335 0.000 2.056 59 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 59 L C 2.531 179.342 176.870 -0.098 0.000 1.078 59 L CA 1.185 55.817 54.840 -0.348 0.000 0.749 59 L CB -0.514 41.310 42.059 -0.392 0.000 0.901 59 L HN 0.473 nan 8.230 nan 0.000 0.433 60 F N 0.173 120.064 119.950 -0.097 0.000 2.134 60 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 60 F C 2.742 178.491 175.800 -0.084 0.000 1.097 60 F CA 0.877 58.840 58.000 -0.062 0.000 1.264 60 F CB -0.176 38.805 39.000 -0.032 0.000 1.001 60 F HN 0.042 nan 8.300 nan 0.000 0.479 61 K N 1.084 121.533 120.400 0.082 0.000 1.991 61 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 61 K C 2.274 178.725 176.600 -0.248 0.000 1.049 61 K CA 1.380 57.665 56.287 -0.004 0.000 0.932 61 K CB -0.383 32.154 32.500 0.061 0.000 0.717 61 K HN 0.157 nan 8.250 nan 0.000 0.441 62 A N 0.823 123.297 122.820 -0.576 0.000 1.851 62 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 62 A C 2.309 179.725 177.584 -0.280 0.000 1.195 62 A CA 2.076 53.533 52.037 -0.966 0.000 0.622 62 A CB -0.990 17.630 19.000 -0.634 0.000 0.831 62 A HN 0.210 nan 8.150 nan 0.000 0.444 63 V N 1.156 121.052 119.914 -0.031 0.000 2.392 63 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 63 V C 2.960 179.065 176.094 0.019 0.000 1.059 63 V CA 2.467 64.805 62.300 0.063 0.000 1.051 63 V CB -1.059 30.844 31.823 0.134 0.000 0.658 63 V HN 0.846 nan 8.190 nan 0.000 0.455 64 S N -0.366 115.339 115.700 0.008 0.000 2.447 64 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 64 S C 1.620 176.230 174.600 0.017 0.000 1.006 64 S CA 1.084 59.292 58.200 0.013 0.000 0.957 64 S CB -0.283 62.930 63.200 0.022 0.000 0.773 64 S HN 0.630 nan 8.310 nan 0.000 0.507 65 E N 0.821 121.024 120.200 0.005 0.000 2.478 65 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 65 E C 1.462 178.095 176.600 0.054 0.000 1.045 65 E CA 0.618 57.052 56.400 0.057 0.000 0.868 65 E CB 0.009 29.795 29.700 0.145 0.000 0.885 65 E HN 0.724 nan 8.360 nan 0.000 0.505 66 G N 1.614 110.429 108.800 0.024 0.000 2.176 66 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.232 66 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.232 66 G C -0.235 174.671 174.900 0.010 0.000 0.986 66 G CA -0.070 45.042 45.100 0.020 0.000 0.643 66 G HN 0.150 nan 8.290 nan 0.000 0.522 67 D N 0.940 121.351 120.400 0.018 0.000 2.316 67 D HA 0.542 5.182 4.640 -0.000 0.000 0.245 67 D C 1.453 177.692 176.300 -0.101 0.000 1.171 67 D CA 0.812 54.816 54.000 0.007 0.000 0.856 67 D CB 1.272 42.169 40.800 0.163 0.000 1.090 67 D HN 0.357 nan 8.370 nan 0.000 0.476 68 T N -0.981 113.374 114.554 -0.332 0.000 3.058 68 T HA 0.180 4.530 4.350 -0.000 0.000 0.278 68 T C 0.351 174.457 174.700 -0.992 0.000 0.974 68 T CA -0.370 61.406 62.100 -0.541 0.000 0.893 68 T CB 0.311 69.061 68.868 -0.196 0.000 1.138 68 T HN 0.171 nan 8.240 nan 0.000 0.529 69 E N 1.184 120.832 120.200 -0.919 0.000 2.114 69 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 69 E C -1.358 174.840 176.600 -0.669 0.000 0.896 69 E CA -0.685 55.324 56.400 -0.651 0.000 0.750 69 E CB 1.067 30.599 29.700 -0.280 0.000 1.121 69 E HN 0.423 nan 8.360 nan 0.000 0.413 70 F N 0.767 120.731 119.950 0.024 0.000 2.575 70 F HA 0.253 4.780 4.527 -0.000 0.000 0.330 70 F C 1.516 177.330 175.800 0.023 0.000 1.056 70 F CA -0.646 57.372 58.000 0.030 0.000 0.964 70 F CB 1.372 40.386 39.000 0.024 0.000 1.258 70 F HN 0.354 nan 8.300 nan 0.000 0.484 71 Q N 0.667 120.600 119.800 0.222 0.000 2.342 71 Q HA 0.388 4.728 4.340 -0.000 0.000 0.261 71 Q C -0.154 175.908 176.000 0.102 0.000 0.841 71 Q CA 0.008 55.884 55.803 0.123 0.000 0.969 71 Q CB 1.999 30.786 28.738 0.082 0.000 1.136 71 Q HN 0.729 nan 8.270 nan 0.000 0.528 72 M N 1.162 120.826 119.600 0.108 0.000 2.471 72 M HA 0.473 4.953 4.480 -0.000 0.000 0.284 72 M C -2.470 173.848 176.300 0.030 0.000 1.203 72 M CA -1.114 54.221 55.300 0.058 0.000 0.915 72 M CB 2.848 35.474 32.600 0.043 0.000 1.734 72 M HN 0.184 nan 8.290 nan 0.000 0.485 73 L N 3.579 124.801 121.223 -0.001 0.000 2.406 73 L HA 0.938 5.278 4.340 -0.000 0.000 0.272 73 L C -1.537 175.317 176.870 -0.028 0.000 0.980 73 L CA -0.023 54.794 54.840 -0.038 0.000 0.831 73 L CB 1.780 43.794 42.059 -0.075 0.000 1.253 73 L HN 0.751 nan 8.230 nan 0.000 0.406 74 A N 4.733 127.536 122.820 -0.028 0.000 2.317 74 A HA 0.882 5.202 4.320 -0.000 0.000 0.327 74 A C -1.277 176.287 177.584 -0.034 0.000 1.178 74 A CA -0.519 51.504 52.037 -0.024 0.000 0.817 74 A CB 1.490 20.480 19.000 -0.017 0.000 1.189 74 A HN 0.598 nan 8.150 nan 0.000 0.489 75 V N 0.756 120.652 119.914 -0.030 0.000 2.638 75 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 75 V C 0.050 176.125 176.094 -0.032 0.000 1.052 75 V CA -0.211 62.068 62.300 -0.035 0.000 0.885 75 V CB 1.531 33.336 31.823 -0.030 0.000 0.999 75 V HN 1.434 nan 8.190 nan 0.000 0.424 76 A N 3.156 125.948 122.820 -0.047 0.000 2.449 76 A HA 1.061 5.381 4.320 -0.000 0.000 0.302 76 A C -0.533 176.991 177.584 -0.100 0.000 1.048 76 A CA -0.039 51.965 52.037 -0.055 0.000 0.708 76 A CB 2.011 20.980 19.000 -0.052 0.000 1.274 76 A HN 1.903 nan 8.150 nan 0.000 0.410 77 A N 0.798 123.557 122.820 -0.102 0.000 2.610 77 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 77 A C -1.288 176.226 177.584 -0.118 0.000 1.086 77 A CA -0.410 51.498 52.037 -0.214 0.000 0.677 77 A CB 1.192 20.034 19.000 -0.263 0.000 1.278 77 A HN 0.721 nan 8.150 nan 0.000 0.414 78 D N 1.871 122.177 120.400 -0.158 0.000 2.801 78 D HA 0.340 4.980 4.640 -0.000 0.000 0.232 78 D C 0.559 176.926 176.300 0.111 0.000 1.128 78 D CA 0.680 54.667 54.000 -0.022 0.000 1.003 78 D CB -0.351 40.427 40.800 -0.037 0.000 1.110 78 D HN 0.642 nan 8.370 nan 0.000 0.477 79 T N -1.739 112.890 114.554 0.126 0.000 2.944 79 T HA 0.430 4.780 4.350 -0.000 0.000 0.284 79 T C -1.589 173.156 174.700 0.075 0.000 1.010 79 T CA -1.735 60.456 62.100 0.151 0.000 1.025 79 T CB 1.661 70.632 68.868 0.172 0.000 1.079 79 T HN -0.200 nan 8.240 nan 0.000 0.516 80 P HA 0.067 nan 4.420 nan 0.000 0.215 80 P C 0.856 178.172 177.300 0.026 0.000 1.157 80 P CA 1.256 64.375 63.100 0.033 0.000 0.874 80 P CB -0.237 31.477 31.700 0.023 0.000 0.790 81 G N -2.004 106.813 108.800 0.028 0.000 3.075 81 G HA2 0.504 4.464 3.960 -0.000 0.000 0.253 81 G HA3 0.504 4.464 3.960 -0.000 0.000 0.253 81 G C -2.936 171.980 174.900 0.026 0.000 1.353 81 G CA -1.661 43.452 45.100 0.021 0.000 1.051 81 G HN -0.173 nan 8.290 nan 0.000 0.553 82 P HA 0.135 nan 4.420 nan 0.000 0.264 82 P C 0.290 177.608 177.300 0.031 0.000 1.193 82 P CA -0.207 62.905 63.100 0.019 0.000 0.763 82 P CB 0.959 32.666 31.700 0.013 0.000 0.810 83 V N 3.857 123.795 119.914 0.039 0.000 2.694 83 V HA 0.001 4.121 4.120 -0.000 0.000 0.306 83 V C 0.411 176.534 176.094 0.047 0.000 1.054 83 V CA 0.682 63.022 62.300 0.066 0.000 1.161 83 V CB 0.464 32.334 31.823 0.077 0.000 0.916 83 V HN 0.576 nan 8.190 nan 0.000 0.490 84 S N 7.943 123.674 115.700 0.051 0.000 2.410 84 S HA 0.557 5.027 4.470 -0.000 0.000 0.304 84 S C -2.266 172.352 174.600 0.030 0.000 1.095 84 S CA -1.316 56.902 58.200 0.029 0.000 1.089 84 S CB 0.941 64.151 63.200 0.017 0.000 0.968 84 S HN 0.814 nan 8.310 nan 0.000 0.480 85 P HA 0.116 nan 4.420 nan 0.000 0.266 85 P C 0.001 177.307 177.300 0.010 0.000 1.195 85 P CA -0.456 62.652 63.100 0.013 0.000 0.768 85 P CB 0.043 31.742 31.700 -0.002 0.000 0.838 86 C N 1.187 120.494 119.300 0.011 0.000 2.649 86 C HA 0.432 4.892 4.460 -0.000 0.000 0.377 86 C C 2.244 177.236 174.990 0.004 0.000 1.321 86 C CA 0.356 59.377 59.018 0.004 0.000 2.368 86 C CB -0.273 27.469 27.740 0.004 0.000 2.597 86 C HN 0.786 nan 8.230 nan 0.000 0.678 87 G N 1.106 109.908 108.800 0.003 0.000 2.469 87 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.219 87 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.219 87 G C 1.704 176.611 174.900 0.012 0.000 1.150 87 G CA 1.383 46.487 45.100 0.007 0.000 0.763 87 G HN 1.424 nan 8.290 nan 0.000 0.561 88 A N -0.255 122.573 122.820 0.013 0.000 1.902 88 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 88 A C 2.592 180.188 177.584 0.020 0.000 1.181 88 A CA 1.814 53.864 52.037 0.023 0.000 0.623 88 A CB -1.030 17.987 19.000 0.028 0.000 0.818 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 C N -0.965 118.336 119.300 0.002 0.000 2.440 89 C HA -0.042 4.418 4.460 -0.000 0.000 0.278 89 C C 2.888 177.867 174.990 -0.018 0.000 1.295 89 C CA 0.956 59.960 59.018 -0.024 0.000 1.738 89 C CB -1.269 26.448 27.740 -0.038 0.000 1.987 89 C HN 0.597 nan 8.230 nan 0.000 0.492 90 R N 0.203 120.702 120.500 -0.002 0.000 2.096 90 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 90 R C 2.181 178.494 176.300 0.022 0.000 1.127 90 R CA 1.449 57.553 56.100 0.006 0.000 0.968 90 R CB -0.393 29.915 30.300 0.013 0.000 0.861 90 R HN 0.488 nan 8.270 nan 0.000 0.440 91 Q N 0.841 120.661 119.800 0.034 0.000 2.046 91 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 91 Q C 1.999 178.037 176.000 0.063 0.000 0.975 91 Q CA 1.492 57.332 55.803 0.060 0.000 0.836 91 Q CB -0.097 28.682 28.738 0.068 0.000 0.896 91 Q HN 0.109 nan 8.270 nan 0.000 0.428 92 V N 0.355 120.298 119.914 0.049 0.000 2.358 92 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 92 V C 2.218 178.326 176.094 0.022 0.000 1.047 92 V CA 1.727 64.060 62.300 0.055 0.000 1.035 92 V CB -0.496 31.340 31.823 0.021 0.000 0.658 92 V HN 0.389 nan 8.190 nan 0.000 0.452 93 I N 1.016 121.578 120.570 -0.013 0.000 2.226 93 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 93 I C 2.657 178.787 176.117 0.022 0.000 1.100 93 I CA 1.883 63.170 61.300 -0.022 0.000 1.374 93 I CB -0.513 37.465 38.000 -0.035 0.000 1.057 93 I HN 0.488 nan 8.210 nan 0.000 0.413 94 S N 0.031 115.751 115.700 0.034 0.000 2.442 94 S HA -0.224 4.246 4.470 -0.000 0.000 0.236 94 S C 1.780 176.413 174.600 0.054 0.000 1.007 94 S CA 1.498 59.725 58.200 0.044 0.000 0.965 94 S CB -0.210 63.019 63.200 0.048 0.000 0.773 94 S HN 0.523 nan 8.310 nan 0.000 0.504 95 E N 1.392 121.631 120.200 0.065 0.000 2.075 95 E HA 0.177 4.526 4.350 -0.000 0.000 0.190 95 E C 1.800 178.454 176.600 0.089 0.000 0.969 95 E CA 0.731 57.175 56.400 0.073 0.000 0.815 95 E CB -0.332 29.421 29.700 0.088 0.000 0.776 95 E HN 0.585 nan 8.360 nan 0.000 0.457 96 L N 0.069 121.356 121.223 0.106 0.000 2.492 96 L HA 0.207 4.547 4.340 -0.000 0.000 0.223 96 L C 0.140 177.161 176.870 0.252 0.000 1.132 96 L CA -0.282 54.658 54.840 0.167 0.000 0.850 96 L CB 0.273 42.423 42.059 0.152 0.000 0.966 96 L HN 0.158 nan 8.230 nan 0.000 0.454 97 C N 0.010 119.415 119.300 0.174 0.000 2.456 97 C HA 0.464 4.924 4.460 -0.000 0.000 0.325 97 C C 1.004 176.070 174.990 0.127 0.000 1.217 97 C CA -1.092 58.057 59.018 0.218 0.000 1.687 97 C CB 1.489 29.316 27.740 0.146 0.000 2.270 97 C HN 0.375 nan 8.230 nan 0.000 0.499 98 T N 0.201 114.823 114.554 0.114 0.000 2.898 98 T HA 0.158 4.508 4.350 -0.000 0.000 0.301 98 T C 0.926 175.659 174.700 0.055 0.000 1.049 98 T CA -0.326 61.811 62.100 0.062 0.000 1.095 98 T CB 0.562 69.454 68.868 0.040 0.000 0.976 98 T HN 0.717 nan 8.240 nan 0.000 0.539 99 K N 0.473 120.895 120.400 0.037 0.000 2.286 99 K HA -0.120 4.199 4.320 -0.000 0.000 0.203 99 K C 0.935 177.553 176.600 0.030 0.000 1.045 99 K CA 1.356 57.661 56.287 0.030 0.000 0.935 99 K CB -0.047 32.466 32.500 0.021 0.000 0.737 99 K HN 0.565 nan 8.250 nan 0.000 0.460 100 D N 0.437 120.856 120.400 0.031 0.000 2.340 100 D HA 0.029 4.669 4.640 -0.000 0.000 0.217 100 D C -0.185 176.137 176.300 0.038 0.000 1.081 100 D CA 0.115 54.133 54.000 0.029 0.000 0.842 100 D CB 0.325 41.139 40.800 0.023 0.000 0.934 100 D HN -0.146 nan 8.370 nan 0.000 0.511 101 V N 1.833 121.778 119.914 0.052 0.000 2.673 101 V HA -0.015 4.105 4.120 -0.000 0.000 0.303 101 V C 0.909 177.029 176.094 0.044 0.000 1.046 101 V CA -0.049 62.291 62.300 0.066 0.000 1.126 101 V CB 0.990 32.872 31.823 0.099 0.000 0.934 101 V HN 0.009 nan 8.190 nan 0.000 0.487 102 I N 5.121 125.715 120.570 0.040 0.000 2.371 102 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 102 I C -0.219 175.909 176.117 0.018 0.000 1.028 102 I CA -0.194 61.122 61.300 0.026 0.000 1.345 102 I CB 1.377 39.391 38.000 0.024 0.000 1.407 102 I HN 0.264 nan 8.210 nan 0.000 0.501 103 V N 7.678 127.598 119.914 0.010 0.000 2.347 103 V HA 0.254 4.374 4.120 -0.000 0.000 0.280 103 V C 0.028 176.122 176.094 0.000 0.000 1.021 103 V CA -0.641 61.659 62.300 -0.000 0.000 0.847 103 V CB 1.608 33.429 31.823 -0.003 0.000 0.990 103 V HN 0.379 nan 8.190 nan 0.000 0.444 104 V N 7.148 127.060 119.914 -0.003 0.000 2.333 104 V HA 0.431 4.551 4.120 -0.000 0.000 0.274 104 V C -0.068 176.023 176.094 -0.006 0.000 1.028 104 V CA -0.355 61.944 62.300 -0.002 0.000 0.851 104 V CB 1.258 33.080 31.823 -0.002 0.000 1.000 104 V HN 0.622 nan 8.190 nan 0.000 0.456 105 L N 4.794 126.015 121.223 -0.002 0.000 2.307 105 L HA 0.763 5.103 4.340 -0.000 0.000 0.284 105 L C 0.155 177.025 176.870 0.000 0.000 1.023 105 L CA 0.092 54.931 54.840 -0.001 0.000 0.810 105 L CB 1.848 43.910 42.059 0.004 0.000 1.231 105 L HN 0.679 nan 8.230 nan 0.000 0.423 106 T N 1.021 115.573 114.554 -0.002 0.000 2.787 106 T HA 0.521 4.870 4.350 -0.000 0.000 0.297 106 T C -1.012 173.686 174.700 -0.003 0.000 1.221 106 T CA -0.579 61.520 62.100 -0.002 0.000 1.006 106 T CB 1.853 70.717 68.868 -0.008 0.000 1.328 106 T HN 0.809 nan 8.240 nan 0.000 0.509 107 N N 0.409 119.108 118.700 -0.003 0.000 3.427 107 N HA 0.418 5.158 4.740 -0.000 0.000 0.364 107 N C 0.098 175.598 175.510 -0.016 0.000 1.538 107 N CA -0.745 52.302 53.050 -0.005 0.000 0.662 107 N CB -0.125 38.370 38.487 0.012 0.000 1.881 107 N HN 0.497 nan 8.380 nan 0.000 0.634 108 L N -0.679 120.534 121.223 -0.016 0.000 2.741 108 L HA 0.341 4.681 4.340 -0.000 0.000 0.237 108 L C 0.334 177.197 176.870 -0.011 0.000 1.178 108 L CA 0.259 55.087 54.840 -0.020 0.000 0.973 108 L CB -0.245 41.798 42.059 -0.027 0.000 1.255 108 L HN 0.428 nan 8.230 nan 0.000 0.498 109 Q N -0.265 119.532 119.800 -0.005 0.000 2.115 109 Q HA 0.267 4.607 4.340 -0.000 0.000 0.249 109 Q C 1.100 177.099 176.000 -0.002 0.000 0.830 109 Q CA 0.288 56.090 55.803 -0.002 0.000 1.104 109 Q CB 1.478 30.217 28.738 0.001 0.000 1.207 109 Q HN 0.416 nan 8.270 nan 0.000 0.464 110 G N 0.901 109.698 108.800 -0.003 0.000 2.184 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 110 G C 0.118 175.017 174.900 -0.000 0.000 0.975 110 G CA -0.100 44.999 45.100 -0.003 0.000 0.642 110 G HN 0.239 nan 8.290 nan 0.000 0.536 111 Q N 0.020 119.820 119.800 0.001 0.000 2.297 111 Q HA 0.580 4.919 4.340 -0.000 0.000 0.267 111 Q C 0.540 176.542 176.000 0.003 0.000 1.006 111 Q CA 0.428 56.233 55.803 0.004 0.000 0.896 111 Q CB 0.994 29.736 28.738 0.007 0.000 1.186 111 Q HN 0.593 nan 8.270 nan 0.000 0.392 112 I N 2.064 122.636 120.570 0.003 0.000 2.478 112 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 112 I C -0.143 175.977 176.117 0.004 0.000 1.042 112 I CA -0.624 60.677 61.300 0.002 0.000 1.067 112 I CB 1.965 39.966 38.000 0.001 0.000 1.233 112 I HN 0.294 nan 8.210 nan 0.000 0.431 113 K N 6.388 126.790 120.400 0.004 0.000 2.413 113 K HA 0.437 4.756 4.320 -0.000 0.000 0.257 113 K C -1.092 175.511 176.600 0.005 0.000 0.946 113 K CA -0.496 55.794 56.287 0.005 0.000 0.823 113 K CB 1.972 34.476 32.500 0.006 0.000 1.109 113 K HN 0.630 nan 8.250 nan 0.000 0.427 114 E N 6.219 126.422 120.200 0.005 0.000 2.187 114 E HA 0.406 4.755 4.350 -0.000 0.000 0.268 114 E C -0.951 175.653 176.600 0.007 0.000 0.896 114 E CA -0.700 55.703 56.400 0.006 0.000 0.766 114 E CB 1.092 30.796 29.700 0.006 0.000 1.142 114 E HN 0.659 nan 8.360 nan 0.000 0.408 115 M N 0.940 120.545 119.600 0.008 0.000 2.721 115 M HA 0.452 4.932 4.480 -0.000 0.000 0.271 115 M C -0.688 175.619 176.300 0.011 0.000 1.259 115 M CA -0.926 54.379 55.300 0.009 0.000 0.835 115 M CB 1.693 34.298 32.600 0.008 0.000 1.689 115 M HN 0.398 nan 8.290 nan 0.000 0.470 116 T N -1.185 113.377 114.554 0.013 0.000 2.881 116 T HA 0.462 4.812 4.350 -0.000 0.000 0.278 116 T C 1.017 175.727 174.700 0.017 0.000 0.982 116 T CA -0.738 61.372 62.100 0.017 0.000 0.989 116 T CB 1.448 70.326 68.868 0.017 0.000 1.058 116 T HN 0.492 nan 8.240 nan 0.000 0.529 117 V N 0.827 120.753 119.914 0.021 0.000 2.407 117 V HA -0.109 4.010 4.120 -0.000 0.000 0.248 117 V C 2.874 178.981 176.094 0.021 0.000 1.055 117 V CA 2.341 64.654 62.300 0.022 0.000 1.049 117 V CB -1.068 30.774 31.823 0.031 0.000 0.662 117 V HN 1.011 nan 8.190 nan 0.000 0.455 118 E N 0.931 121.144 120.200 0.021 0.000 2.051 118 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 118 E C 2.101 178.712 176.600 0.018 0.000 0.991 118 E CA 1.900 58.312 56.400 0.019 0.000 0.799 118 E CB -0.297 29.413 29.700 0.017 0.000 0.748 118 E HN 0.698 nan 8.360 nan 0.000 0.449 119 E N -0.323 119.887 120.200 0.016 0.000 2.150 119 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 119 E C 2.012 178.620 176.600 0.014 0.000 0.985 119 E CA 0.731 57.139 56.400 0.014 0.000 0.814 119 E CB -0.174 29.533 29.700 0.012 0.000 0.752 119 E HN 0.187 nan 8.360 nan 0.000 0.466 120 L N 0.386 121.617 121.223 0.014 0.000 2.083 120 L HA -0.051 4.288 4.340 -0.000 0.000 0.209 120 L C 0.621 177.500 176.870 0.016 0.000 1.083 120 L CA 1.463 56.310 54.840 0.013 0.000 0.752 120 L CB 0.169 42.234 42.059 0.010 0.000 0.899 120 L HN 0.089 nan 8.230 nan 0.000 0.433 121 L N 0.189 121.424 121.223 0.021 0.000 2.490 121 L HA 0.474 4.814 4.340 -0.000 0.000 0.261 121 L C -2.596 174.292 176.870 0.030 0.000 1.232 121 L CA -1.505 53.352 54.840 0.027 0.000 0.892 121 L CB 0.735 42.815 42.059 0.034 0.000 1.085 121 L HN -0.136 nan 8.230 nan 0.000 0.491 122 P HA 0.292 nan 4.420 nan 0.000 0.264 122 P C 0.795 178.114 177.300 0.031 0.000 1.193 122 P CA 0.927 64.041 63.100 0.025 0.000 0.763 122 P CB 0.685 32.397 31.700 0.020 0.000 0.810 123 G N 2.428 111.245 108.800 0.028 0.000 2.283 123 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.280 123 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.280 123 G C 0.504 175.435 174.900 0.052 0.000 1.029 123 G CA -0.026 45.093 45.100 0.032 0.000 0.840 123 G HN 0.849 nan 8.290 nan 0.000 0.505 124 A N -0.454 122.399 122.820 0.055 0.000 2.587 124 A HA 0.425 4.745 4.320 -0.000 0.000 0.235 124 A C 0.503 178.156 177.584 0.114 0.000 1.044 124 A CA 0.195 52.285 52.037 0.088 0.000 0.754 124 A CB 0.119 19.162 19.000 0.072 0.000 0.968 124 A HN 1.476 nan 8.150 nan 0.000 0.509 125 F N 3.498 123.456 119.950 0.013 0.000 2.608 125 F HA 0.332 4.859 4.527 -0.000 0.000 0.380 125 F C 0.937 176.747 175.800 0.016 0.000 1.083 125 F CA 1.392 59.400 58.000 0.013 0.000 1.266 125 F CB 0.411 39.419 39.000 0.013 0.000 1.076 125 F HN 0.761 nan 8.300 nan 0.000 0.574 126 S N 2.078 117.466 115.700 -0.520 0.000 2.720 126 S HA 0.358 4.828 4.470 -0.000 0.000 0.287 126 S C 0.627 174.970 174.600 -0.429 0.000 1.168 126 S CA -0.217 57.792 58.200 -0.317 0.000 0.832 126 S CB 0.971 64.082 63.200 -0.148 0.000 1.166 126 S HN 0.780 nan 8.310 nan 0.000 0.493 127 S N 0.451 116.029 115.700 -0.203 0.000 2.402 127 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 127 S C 1.277 175.775 174.600 -0.170 0.000 1.030 127 S CA 1.740 59.848 58.200 -0.152 0.000 1.003 127 S CB -0.972 62.188 63.200 -0.067 0.000 0.813 127 S HN 0.738 nan 8.310 nan 0.000 0.477 128 E N 1.816 121.917 120.200 -0.165 0.000 2.160 128 E HA -0.090 4.259 4.350 -0.000 0.000 0.195 128 E C 1.590 178.092 176.600 -0.163 0.000 0.991 128 E CA 1.360 57.681 56.400 -0.131 0.000 0.810 128 E CB -0.363 29.275 29.700 -0.104 0.000 0.742 128 E HN 0.612 nan 8.360 nan 0.000 0.466 129 D N -0.212 120.014 120.400 -0.291 0.000 2.269 129 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 129 D C 0.776 176.965 176.300 -0.185 0.000 0.963 129 D CA 0.474 54.299 54.000 -0.292 0.000 0.864 129 D CB 0.145 40.596 40.800 -0.582 0.000 0.936 129 D HN 0.188 nan 8.370 nan 0.000 0.505 130 L N 0.000 121.109 121.223 -0.189 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 130 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502