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 2hjm_1_C DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXDLVE KVKELCLELE EENLAKAIER FITLTHGIEK TRGEAFAKAS DATA SEQUENCE IYGFLEGILT TLKXKYSNEK IETLLNEVKT AREETEALLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.106 175.328 -0.370 0.000 0.993 -4 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 -4 H CB 0.000 29.667 29.762 -0.159 0.000 1.292 -3 H N 1.443 120.316 119.070 -0.328 0.000 2.524 -3 H HA 0.649 5.205 4.556 0.001 0.000 0.353 -3 H C -0.231 174.637 175.328 -0.767 0.000 1.136 -3 H CA -0.335 55.454 56.048 -0.432 0.000 1.193 -3 H CB 1.205 30.820 29.762 -0.244 0.000 1.558 -3 H HN 0.788 nan 8.280 nan 0.000 0.515 -2 H N 1.705 120.530 119.070 -0.409 0.000 2.567 -2 H HA 0.410 4.966 4.556 0.000 0.000 0.345 -2 H C -0.111 174.789 175.328 -0.714 0.000 1.169 -2 H CA -0.538 55.255 56.048 -0.425 0.000 1.227 -2 H CB 1.574 31.226 29.762 -0.183 0.000 1.607 -2 H HN 0.669 nan 8.280 nan 0.000 0.534 -1 H N -1.647 117.534 119.070 0.185 0.000 2.960 -1 H HA 0.298 4.854 4.556 0.000 0.000 0.338 -1 H C 0.818 176.264 175.328 0.198 0.000 1.261 -1 H CA 0.271 56.410 56.048 0.152 0.000 1.136 -1 H CB 0.463 30.295 29.762 0.116 0.000 1.875 -1 H HN 1.066 nan 8.280 nan 0.000 0.550 3 L N 1.377 122.658 121.223 0.096 0.000 2.127 3 L HA 0.020 4.360 4.340 0.000 0.000 0.211 3 L C 1.901 178.793 176.870 0.037 0.000 1.089 3 L CA 1.722 56.589 54.840 0.045 0.000 0.757 3 L CB -0.402 41.702 42.059 0.075 0.000 0.899 3 L HN 0.202 nan 8.230 nan 0.000 0.434 4 V N -0.740 119.238 119.914 0.107 0.000 2.343 4 V HA -0.243 3.878 4.120 0.000 0.000 0.247 4 V C 2.601 178.720 176.094 0.042 0.000 1.051 4 V CA 1.743 64.106 62.300 0.105 0.000 1.036 4 V CB -0.550 31.358 31.823 0.143 0.000 0.654 4 V HN 0.411 nan 8.190 nan 0.000 0.451 5 E N 0.965 121.177 120.200 0.021 0.000 2.047 5 E HA -0.132 4.218 4.350 0.000 0.000 0.191 5 E C 2.351 178.914 176.600 -0.061 0.000 0.987 5 E CA 1.795 58.189 56.400 -0.010 0.000 0.799 5 E CB -0.462 29.233 29.700 -0.009 0.000 0.752 5 E HN 0.590 nan 8.360 nan 0.000 0.449 6 K N 0.226 120.551 120.400 -0.124 0.000 2.519 6 K HA -0.019 4.302 4.320 0.000 0.000 0.196 6 K C 1.933 178.449 176.600 -0.140 0.000 1.041 6 K CA 1.304 57.472 56.287 -0.198 0.000 0.954 6 K CB -0.608 31.634 32.500 -0.431 0.000 0.774 6 K HN 0.087 nan 8.250 nan 0.000 0.480 7 V N -0.017 119.844 119.914 -0.088 0.000 2.788 7 V HA -0.007 4.113 4.120 0.000 0.000 0.241 7 V C 2.388 178.444 176.094 -0.064 0.000 1.083 7 V CA 1.128 63.382 62.300 -0.076 0.000 1.103 7 V CB 0.275 32.066 31.823 -0.054 0.000 0.800 7 V HN 0.589 nan 8.190 nan 0.000 0.476 8 K N 0.778 121.157 120.400 -0.035 0.000 2.152 8 K HA -0.228 4.092 4.320 0.000 0.000 0.206 8 K C 2.178 178.754 176.600 -0.040 0.000 1.048 8 K CA 1.941 58.216 56.287 -0.020 0.000 0.933 8 K CB -0.042 32.464 32.500 0.010 0.000 0.721 8 K HN 0.603 nan 8.250 nan 0.000 0.447 9 E N 1.189 121.356 120.200 -0.054 0.000 2.028 9 E HA -0.180 4.170 4.350 0.000 0.000 0.191 9 E C 1.771 178.324 176.600 -0.078 0.000 0.988 9 E CA 1.359 57.721 56.400 -0.063 0.000 0.799 9 E CB -0.951 28.705 29.700 -0.074 0.000 0.755 9 E HN 0.312 nan 8.360 nan 0.000 0.447 10 L N 0.367 121.534 121.223 -0.094 0.000 2.187 10 L HA -0.116 4.224 4.340 0.000 0.000 0.213 10 L C 2.442 179.232 176.870 -0.134 0.000 1.100 10 L CA 1.921 56.694 54.840 -0.112 0.000 0.765 10 L CB -0.886 41.103 42.059 -0.116 0.000 0.904 10 L HN 0.505 nan 8.230 nan 0.000 0.437 11 C N -0.724 118.507 119.300 -0.115 0.000 2.436 11 C HA -0.166 4.294 4.460 0.000 0.000 0.277 11 C C 2.733 177.655 174.990 -0.113 0.000 1.241 11 C CA 1.064 60.010 59.018 -0.121 0.000 1.721 11 C CB -1.029 26.664 27.740 -0.078 0.000 2.043 11 C HN 0.608 nan 8.230 nan 0.000 0.472 12 L N 0.508 121.684 121.223 -0.079 0.000 2.017 12 L HA -0.186 4.154 4.340 0.000 0.000 0.208 12 L C 2.624 179.446 176.870 -0.079 0.000 1.073 12 L CA 1.972 56.774 54.840 -0.063 0.000 0.745 12 L CB -1.048 40.985 42.059 -0.043 0.000 0.894 12 L HN 0.456 nan 8.230 nan 0.000 0.432 13 E N 0.732 120.879 120.200 -0.089 0.000 2.171 13 E HA -0.235 4.115 4.350 0.000 0.000 0.197 13 E C 2.129 178.653 176.600 -0.127 0.000 0.997 13 E CA 1.106 57.452 56.400 -0.091 0.000 0.810 13 E CB -0.024 29.621 29.700 -0.092 0.000 0.738 13 E HN 0.482 nan 8.360 nan 0.000 0.467 14 L N -0.056 121.049 121.223 -0.197 0.000 2.591 14 L HA 0.058 4.398 4.340 0.000 0.000 0.228 14 L C 0.469 177.209 176.870 -0.217 0.000 1.133 14 L CA 0.345 54.983 54.840 -0.336 0.000 0.880 14 L CB 0.053 41.750 42.059 -0.604 0.000 1.033 14 L HN 0.197 nan 8.230 nan 0.000 0.450 15 E N 1.259 121.391 120.200 -0.113 0.000 2.468 15 E HA -0.182 4.168 4.350 0.000 0.000 0.264 15 E C -0.133 176.447 176.600 -0.032 0.000 1.069 15 E CA 0.260 56.633 56.400 -0.046 0.000 0.768 15 E CB -0.880 28.817 29.700 -0.004 0.000 1.332 15 E HN 0.296 nan 8.360 nan 0.000 0.398 16 E N -0.919 119.247 120.200 -0.056 0.000 3.846 16 E HA 0.161 4.511 4.350 0.000 0.000 0.216 16 E C 1.290 177.880 176.600 -0.018 0.000 1.092 16 E CA 0.620 57.002 56.400 -0.030 0.000 1.370 16 E CB 0.288 29.954 29.700 -0.057 0.000 1.227 16 E HN 0.491 nan 8.360 nan 0.000 0.442 17 E N 0.921 121.116 120.200 -0.009 0.000 2.086 17 E HA -0.373 3.977 4.350 0.000 0.000 0.200 17 E C 1.869 178.477 176.600 0.013 0.000 1.012 17 E CA 2.248 58.648 56.400 -0.000 0.000 0.812 17 E CB -1.416 28.286 29.700 0.004 0.000 0.743 17 E HN 0.516 nan 8.360 nan 0.000 0.453 18 N N 0.167 118.879 118.700 0.020 0.000 2.094 18 N HA -0.056 4.684 4.740 0.000 0.000 0.191 18 N C 2.142 177.678 175.510 0.043 0.000 1.023 18 N CA 1.867 54.937 53.050 0.033 0.000 0.857 18 N CB -0.604 37.903 38.487 0.034 0.000 1.013 18 N HN 0.395 nan 8.380 nan 0.000 0.426 19 L N 0.478 121.720 121.223 0.031 0.000 1.989 19 L HA 0.019 4.359 4.340 0.000 0.000 0.211 19 L C 2.967 179.865 176.870 0.046 0.000 1.071 19 L CA 2.235 57.094 54.840 0.032 0.000 0.749 19 L CB -1.072 40.982 42.059 -0.007 0.000 0.890 19 L HN 0.513 nan 8.230 nan 0.000 0.431 20 A N -0.579 122.255 122.820 0.024 0.000 1.892 20 A HA -0.275 4.045 4.320 0.000 0.000 0.218 20 A C 2.575 180.197 177.584 0.063 0.000 1.188 20 A CA 3.059 55.116 52.037 0.033 0.000 0.631 20 A CB -1.110 17.897 19.000 0.011 0.000 0.822 20 A HN 0.463 nan 8.150 nan 0.000 0.447 21 K N -0.579 119.854 120.400 0.056 0.000 2.044 21 K HA 0.007 4.327 4.320 0.000 0.000 0.210 21 K C 2.460 179.118 176.600 0.097 0.000 1.049 21 K CA 2.382 58.706 56.287 0.063 0.000 0.927 21 K CB -1.619 30.910 32.500 0.049 0.000 0.713 21 K HN 1.064 nan 8.250 nan 0.000 0.443 22 A N 1.087 123.981 122.820 0.123 0.000 1.873 22 A HA -0.113 4.207 4.320 0.000 0.000 0.218 22 A C 2.475 180.222 177.584 0.273 0.000 1.193 22 A CA 1.902 54.054 52.037 0.192 0.000 0.629 22 A CB -0.504 18.638 19.000 0.236 0.000 0.826 22 A HN 0.555 nan 8.150 nan 0.000 0.447 23 I N -0.304 120.449 120.570 0.304 0.000 2.151 23 I HA -0.308 3.862 4.170 0.000 0.000 0.243 23 I C 3.069 179.342 176.117 0.260 0.000 1.080 23 I CA 1.881 63.413 61.300 0.386 0.000 1.339 23 I CB -0.922 37.227 38.000 0.249 0.000 1.039 23 I HN 0.582 nan 8.210 nan 0.000 0.409 24 E N 1.227 121.523 120.200 0.160 0.000 2.070 24 E HA -0.324 4.026 4.350 0.000 0.000 0.197 24 E C 2.489 179.142 176.600 0.088 0.000 1.004 24 E CA 2.532 58.995 56.400 0.105 0.000 0.805 24 E CB -1.224 28.518 29.700 0.070 0.000 0.744 24 E HN 0.619 nan 8.360 nan 0.000 0.451 25 R N -0.548 120.006 120.500 0.090 0.000 2.070 25 R HA 0.066 4.406 4.340 0.000 0.000 0.233 25 R C 2.334 178.633 176.300 -0.003 0.000 1.137 25 R CA 1.761 57.884 56.100 0.038 0.000 0.945 25 R CB -1.474 28.853 30.300 0.045 0.000 0.845 25 R HN 0.589 nan 8.270 nan 0.000 0.430 26 F N 1.363 121.257 119.950 -0.094 0.000 2.043 26 F HA -0.204 4.323 4.527 0.000 0.000 0.297 26 F C 2.933 178.660 175.800 -0.122 0.000 1.121 26 F CA 2.724 60.584 58.000 -0.233 0.000 1.199 26 F CB -0.560 38.108 39.000 -0.554 0.000 0.968 26 F HN 0.316 nan 8.300 nan 0.000 0.478 27 I N -0.242 120.434 120.570 0.177 0.000 2.194 27 I HA -0.299 3.871 4.170 0.000 0.000 0.246 27 I C 2.496 178.600 176.117 -0.021 0.000 1.093 27 I CA 3.082 64.445 61.300 0.106 0.000 1.355 27 I CB -2.282 35.798 38.000 0.133 0.000 1.046 27 I HN 0.473 nan 8.210 nan 0.000 0.413 28 T N -0.207 114.328 114.554 -0.031 0.000 2.833 28 T HA 0.160 4.510 4.350 0.000 0.000 0.269 28 T C 2.260 176.893 174.700 -0.111 0.000 1.054 28 T CA 3.313 65.381 62.100 -0.053 0.000 1.135 28 T CB -0.788 68.060 68.868 -0.033 0.000 0.869 28 T HN 1.444 nan 8.240 nan 0.000 0.466 29 L N 0.721 121.825 121.223 -0.197 0.000 2.341 29 L HA 0.536 4.876 4.340 0.000 0.000 0.214 29 L C 2.999 179.700 176.870 -0.281 0.000 1.115 29 L CA 2.152 56.841 54.840 -0.252 0.000 0.820 29 L CB -2.117 39.738 42.059 -0.340 0.000 0.944 29 L HN 0.660 nan 8.230 nan 0.000 0.452 30 T N -1.989 112.382 114.554 -0.305 0.000 2.867 30 T HA -0.005 4.345 4.350 0.000 0.000 0.268 30 T C 1.873 176.505 174.700 -0.114 0.000 1.057 30 T CA 3.097 65.068 62.100 -0.215 0.000 1.136 30 T CB -1.027 67.765 68.868 -0.126 0.000 0.874 30 T HN 1.538 nan 8.240 nan 0.000 0.466 31 H N -0.101 118.912 119.070 -0.096 0.000 1.457 31 H HA -0.229 4.327 4.556 0.000 0.000 0.091 31 H C 2.950 178.245 175.328 -0.054 0.000 1.089 31 H CA 3.103 59.113 56.048 -0.064 0.000 1.900 31 H CB -1.560 28.162 29.762 -0.066 0.000 2.256 31 H HN 0.705 nan 8.280 nan 0.000 0.961 32 G N 0.264 109.027 108.800 -0.062 0.000 2.462 32 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 32 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 32 G C 1.839 176.698 174.900 -0.068 0.000 1.121 32 G CA 1.427 46.491 45.100 -0.060 0.000 0.758 32 G HN 0.788 nan 8.290 nan 0.000 0.559 33 I N 2.015 122.542 120.570 -0.073 0.000 2.121 33 I HA -0.309 3.862 4.170 0.000 0.000 0.243 33 I C 3.122 179.199 176.117 -0.066 0.000 1.047 33 I CA 2.185 63.437 61.300 -0.080 0.000 1.308 33 I CB -1.546 36.457 38.000 0.004 0.000 1.015 33 I HN 0.483 nan 8.210 nan 0.000 0.410 34 E N 0.807 120.995 120.200 -0.020 0.000 2.097 34 E HA -0.324 4.026 4.350 0.000 0.000 0.196 34 E C 2.429 179.011 176.600 -0.030 0.000 1.000 34 E CA 2.852 59.248 56.400 -0.007 0.000 0.804 34 E CB -1.041 28.658 29.700 -0.001 0.000 0.740 34 E HN 0.667 nan 8.360 nan 0.000 0.454 35 K N 0.510 120.885 120.400 -0.042 0.000 1.973 35 K HA -0.144 4.176 4.320 0.000 0.000 0.212 35 K C 2.763 179.323 176.600 -0.066 0.000 1.047 35 K CA 2.841 59.101 56.287 -0.045 0.000 0.937 35 K CB -1.802 30.672 32.500 -0.044 0.000 0.721 35 K HN 0.794 nan 8.250 nan 0.000 0.440 36 T N -0.822 113.677 114.554 -0.092 0.000 2.622 36 T HA -0.177 4.173 4.350 0.000 0.000 0.266 36 T C 2.041 176.640 174.700 -0.170 0.000 1.047 36 T CA 1.476 63.501 62.100 -0.126 0.000 1.159 36 T CB -0.167 68.610 68.868 -0.152 0.000 0.863 36 T HN 0.417 nan 8.240 nan 0.000 0.422 37 R N 1.672 122.024 120.500 -0.246 0.000 2.237 37 R HA 0.454 4.794 4.340 0.000 0.000 0.195 37 R C 1.405 177.626 176.300 -0.133 0.000 0.956 37 R CA 0.749 56.647 56.100 -0.337 0.000 1.029 37 R CB 0.321 30.063 30.300 -0.930 0.000 0.972 37 R HN 0.720 nan 8.270 nan 0.000 0.493 38 G N 0.579 109.346 108.800 -0.055 0.000 2.371 38 G HA2 -0.187 3.773 3.960 0.000 0.000 0.663 38 G HA3 -0.187 3.773 3.960 0.000 0.000 0.663 38 G C -0.037 174.899 174.900 0.060 0.000 1.311 38 G CA -0.124 44.987 45.100 0.017 0.000 0.985 38 G HN 0.086 nan 8.290 nan 0.000 0.566 39 E N -0.560 119.674 120.200 0.058 0.000 2.140 39 E HA 0.229 4.579 4.350 0.000 0.000 0.191 39 E C 2.643 179.283 176.600 0.065 0.000 0.973 39 E CA 1.345 57.776 56.400 0.052 0.000 0.829 39 E CB -0.122 29.598 29.700 0.034 0.000 0.781 39 E HN 0.868 nan 8.360 nan 0.000 0.466 40 A N 0.610 123.482 122.820 0.087 0.000 1.930 40 A HA -0.138 4.182 4.320 0.000 0.000 0.217 40 A C 1.902 179.543 177.584 0.095 0.000 1.175 40 A CA 0.901 52.987 52.037 0.082 0.000 0.627 40 A CB -0.729 18.320 19.000 0.082 0.000 0.815 40 A HN 0.447 nan 8.150 nan 0.000 0.443 41 F N 0.908 120.858 119.950 -0.000 0.000 2.051 41 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 41 F C 2.622 178.415 175.800 -0.011 0.000 1.122 41 F CA 1.284 59.286 58.000 0.002 0.000 1.201 41 F CB -0.582 38.418 39.000 -0.000 0.000 0.978 41 F HN 0.244 nan 8.300 nan 0.000 0.472 42 A N -0.005 122.996 122.820 0.303 0.000 1.940 42 A HA -0.241 4.079 4.320 0.000 0.000 0.219 42 A C 2.276 179.854 177.584 -0.010 0.000 1.176 42 A CA 2.041 54.172 52.037 0.157 0.000 0.631 42 A CB -0.726 18.320 19.000 0.078 0.000 0.814 42 A HN 0.467 nan 8.150 nan 0.000 0.446 43 K N -0.717 119.624 120.400 -0.099 0.000 2.001 43 K HA 0.005 4.325 4.320 0.000 0.000 0.208 43 K C 2.382 178.785 176.600 -0.329 0.000 1.048 43 K CA 1.009 57.067 56.287 -0.381 0.000 0.932 43 K CB -0.323 31.999 32.500 -0.297 0.000 0.715 43 K HN 0.421 nan 8.250 nan 0.000 0.437 44 A N 0.810 123.572 122.820 -0.097 0.000 1.940 44 A HA -0.201 4.119 4.320 0.000 0.000 0.219 44 A C 2.210 179.771 177.584 -0.037 0.000 1.176 44 A CA 2.046 54.070 52.037 -0.021 0.000 0.631 44 A CB -0.653 18.295 19.000 -0.088 0.000 0.814 44 A HN 0.256 nan 8.150 nan 0.000 0.446 45 S N -0.571 115.081 115.700 -0.080 0.000 2.348 45 S HA -0.101 4.369 4.470 0.000 0.000 0.221 45 S C 1.866 176.579 174.600 0.188 0.000 1.033 45 S CA 1.521 59.742 58.200 0.035 0.000 1.010 45 S CB -0.409 62.845 63.200 0.090 0.000 0.891 45 S HN 0.508 nan 8.310 nan 0.000 0.442 46 I N -0.191 120.483 120.570 0.174 0.000 2.353 46 I HA -0.123 4.047 4.170 0.000 0.000 0.248 46 I C 1.878 178.094 176.117 0.165 0.000 1.119 46 I CA 1.086 62.519 61.300 0.221 0.000 1.417 46 I CB -0.382 37.719 38.000 0.168 0.000 1.078 46 I HN 0.393 nan 8.210 nan 0.000 0.421 47 Y N 0.652 121.007 120.300 0.091 0.000 2.242 47 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 47 Y C 2.671 178.575 175.900 0.005 0.000 1.137 47 Y CA 0.453 58.579 58.100 0.044 0.000 1.181 47 Y CB -0.487 38.000 38.460 0.044 0.000 0.989 47 Y HN 0.190 nan 8.280 nan 0.000 0.527 48 G N -0.075 108.828 108.800 0.171 0.000 2.418 48 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 48 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 48 G C 1.483 176.405 174.900 0.036 0.000 1.158 48 G CA 0.660 45.808 45.100 0.080 0.000 0.771 48 G HN 0.468 nan 8.290 nan 0.000 0.545 49 F N 1.113 120.944 119.950 -0.199 0.000 2.069 49 F HA -0.055 4.472 4.527 0.000 0.000 0.298 49 F C 2.499 178.151 175.800 -0.246 0.000 1.113 49 F CA 1.252 59.020 58.000 -0.386 0.000 1.214 49 F CB -0.088 38.290 39.000 -1.037 0.000 0.978 49 F HN 0.028 nan 8.300 nan 0.000 0.474 50 L N 0.244 121.331 121.223 -0.227 0.000 2.079 50 L HA -0.247 4.093 4.340 0.000 0.000 0.210 50 L C 2.437 179.176 176.870 -0.217 0.000 1.081 50 L CA 1.985 56.668 54.840 -0.261 0.000 0.752 50 L CB -0.877 41.169 42.059 -0.021 0.000 0.896 50 L HN 0.313 nan 8.230 nan 0.000 0.433 51 E N 0.163 120.293 120.200 -0.118 0.000 2.204 51 E HA -0.144 4.206 4.350 0.000 0.000 0.194 51 E C 2.134 178.662 176.600 -0.120 0.000 0.989 51 E CA 0.910 57.254 56.400 -0.094 0.000 0.824 51 E CB -0.002 29.674 29.700 -0.041 0.000 0.756 51 E HN 0.444 nan 8.360 nan 0.000 0.477 52 G N 0.842 109.543 108.800 -0.165 0.000 2.403 52 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 52 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 52 G C 1.511 176.290 174.900 -0.203 0.000 1.154 52 G CA 0.475 45.484 45.100 -0.152 0.000 0.784 52 G HN 0.193 nan 8.290 nan 0.000 0.538 53 I N 0.344 120.707 120.570 -0.345 0.000 2.110 53 I HA -0.114 4.056 4.170 0.000 0.000 0.236 53 I C 2.740 178.749 176.117 -0.180 0.000 1.068 53 I CA 0.729 61.840 61.300 -0.316 0.000 1.333 53 I CB -0.316 37.410 38.000 -0.458 0.000 1.054 53 I HN 0.089 nan 8.210 nan 0.000 0.402 54 L N 0.099 121.219 121.223 -0.171 0.000 2.013 54 L HA -0.278 4.062 4.340 0.000 0.000 0.212 54 L C 2.666 179.494 176.870 -0.070 0.000 1.073 54 L CA 1.817 56.593 54.840 -0.107 0.000 0.753 54 L CB -1.020 40.979 42.059 -0.100 0.000 0.890 54 L HN 0.307 nan 8.230 nan 0.000 0.432 55 T N -1.140 113.371 114.554 -0.071 0.000 2.759 55 T HA -0.206 4.144 4.350 0.000 0.000 0.269 55 T C 1.895 176.576 174.700 -0.032 0.000 1.042 55 T CA 1.974 64.046 62.100 -0.045 0.000 1.140 55 T CB -0.321 68.521 68.868 -0.043 0.000 0.864 55 T HN 0.646 nan 8.240 nan 0.000 0.455 56 T N 1.022 115.552 114.554 -0.039 0.000 2.770 56 T HA 0.072 4.422 4.350 0.000 0.000 0.263 56 T C 2.067 176.773 174.700 0.010 0.000 1.039 56 T CA 0.624 62.713 62.100 -0.019 0.000 1.142 56 T CB -0.724 68.129 68.868 -0.025 0.000 0.868 56 T HN 0.297 nan 8.240 nan 0.000 0.435 57 L N 0.917 122.154 121.223 0.023 0.000 2.043 57 L HA -0.032 4.309 4.340 0.000 0.000 0.212 57 L C 2.105 179.045 176.870 0.117 0.000 1.075 57 L CA 1.256 56.163 54.840 0.110 0.000 0.752 57 L CB -0.743 41.355 42.059 0.066 0.000 0.891 57 L HN 0.387 nan 8.230 nan 0.000 0.432 61 Y N 1.104 121.390 120.300 -0.023 0.000 2.648 61 Y HA 0.375 4.925 4.550 0.000 0.000 0.353 61 Y C 1.656 177.542 175.900 -0.023 0.000 1.271 61 Y CA 1.228 59.314 58.100 -0.022 0.000 1.483 61 Y CB 0.216 38.661 38.460 -0.024 0.000 1.359 61 Y HN 0.883 nan 8.280 nan 0.000 0.669 62 S N 0.628 116.411 115.700 0.139 0.000 2.474 62 S HA 0.293 4.763 4.470 0.000 0.000 0.224 62 S C -0.235 174.395 174.600 0.050 0.000 1.209 62 S CA -0.883 57.357 58.200 0.066 0.000 1.212 62 S CB -0.754 62.464 63.200 0.030 0.000 1.137 62 S HN 0.657 nan 8.310 nan 0.000 0.446 63 N N 0.564 119.294 118.700 0.050 0.000 2.513 63 N HA 0.165 4.905 4.740 0.000 0.000 0.274 63 N C 0.552 176.061 175.510 -0.002 0.000 1.189 63 N CA -0.391 52.667 53.050 0.014 0.000 0.975 63 N CB 1.034 39.515 38.487 -0.010 0.000 1.157 63 N HN 0.287 nan 8.380 nan 0.000 0.465 64 E N 1.818 122.011 120.200 -0.010 0.000 2.152 64 E HA -0.141 4.210 4.350 0.000 0.000 0.192 64 E C 2.127 178.711 176.600 -0.027 0.000 0.983 64 E CA 1.338 57.728 56.400 -0.017 0.000 0.818 64 E CB -0.169 29.521 29.700 -0.017 0.000 0.758 64 E HN 0.644 nan 8.360 nan 0.000 0.467 65 K N 0.965 121.345 120.400 -0.033 0.000 2.020 65 K HA -0.165 4.155 4.320 0.000 0.000 0.212 65 K C 2.137 178.707 176.600 -0.050 0.000 1.050 65 K CA 1.819 58.078 56.287 -0.046 0.000 0.929 65 K CB -1.358 31.108 32.500 -0.056 0.000 0.714 65 K HN 0.256 nan 8.250 nan 0.000 0.443 66 I N 1.242 121.785 120.570 -0.045 0.000 2.087 66 I HA -0.320 3.850 4.170 0.000 0.000 0.240 66 I C 3.192 179.285 176.117 -0.040 0.000 1.054 66 I CA 2.353 63.627 61.300 -0.044 0.000 1.311 66 I CB -0.878 37.108 38.000 -0.024 0.000 1.024 66 I HN 0.637 nan 8.210 nan 0.000 0.402 67 E N 0.533 120.715 120.200 -0.030 0.000 2.209 67 E HA -0.206 4.145 4.350 0.000 0.000 0.196 67 E C 2.052 178.628 176.600 -0.040 0.000 0.993 67 E CA 1.979 58.362 56.400 -0.029 0.000 0.819 67 E CB -1.307 28.380 29.700 -0.021 0.000 0.745 67 E HN 0.608 nan 8.360 nan 0.000 0.477 68 T N 0.565 115.090 114.554 -0.049 0.000 2.732 68 T HA -0.029 4.322 4.350 0.000 0.000 0.261 68 T C 1.845 176.500 174.700 -0.075 0.000 1.040 68 T CA 1.052 63.112 62.100 -0.067 0.000 1.145 68 T CB -0.228 68.600 68.868 -0.066 0.000 0.866 68 T HN 0.250 nan 8.240 nan 0.000 0.427 69 L N 0.974 122.158 121.223 -0.065 0.000 2.265 69 L HA 0.071 4.411 4.340 0.000 0.000 0.215 69 L C 2.028 178.859 176.870 -0.065 0.000 1.117 69 L CA 0.952 55.752 54.840 -0.066 0.000 0.782 69 L CB -1.163 40.852 42.059 -0.074 0.000 0.914 69 L HN 0.193 nan 8.230 nan 0.000 0.441 70 L N 0.338 121.527 121.223 -0.058 0.000 2.034 70 L HA -0.096 4.245 4.340 0.000 0.000 0.203 70 L C 2.578 179.422 176.870 -0.042 0.000 1.074 70 L CA 2.255 57.064 54.840 -0.051 0.000 0.748 70 L CB -1.538 40.496 42.059 -0.042 0.000 0.905 70 L HN 0.402 nan 8.230 nan 0.000 0.439 71 N N -0.604 118.077 118.700 -0.032 0.000 2.205 71 N HA -0.238 4.502 4.740 0.000 0.000 0.186 71 N C 1.774 177.296 175.510 0.021 0.000 1.015 71 N CA 1.780 54.827 53.050 -0.005 0.000 0.862 71 N CB -0.742 37.747 38.487 0.002 0.000 0.986 71 N HN 0.701 nan 8.380 nan 0.000 0.429 72 E N -0.524 119.667 120.200 -0.016 0.000 2.107 72 E HA -0.042 4.308 4.350 0.000 0.000 0.191 72 E C 2.026 178.598 176.600 -0.047 0.000 0.982 72 E CA 0.981 57.393 56.400 0.021 0.000 0.809 72 E CB 0.019 29.684 29.700 -0.058 0.000 0.756 72 E HN 0.479 nan 8.360 nan 0.000 0.459 73 V N 1.462 121.318 119.914 -0.095 0.000 2.379 73 V HA -0.242 3.878 4.120 0.000 0.000 0.245 73 V C 2.611 178.612 176.094 -0.155 0.000 1.044 73 V CA 2.308 64.502 62.300 -0.176 0.000 1.036 73 V CB -0.514 31.243 31.823 -0.110 0.000 0.664 73 V HN 0.330 nan 8.190 nan 0.000 0.453 74 K N -0.413 119.943 120.400 -0.073 0.000 2.097 74 K HA -0.241 4.079 4.320 0.000 0.000 0.206 74 K C 2.061 178.636 176.600 -0.042 0.000 1.049 74 K CA 2.259 58.520 56.287 -0.043 0.000 0.933 74 K CB -1.544 30.944 32.500 -0.021 0.000 0.717 74 K HN 0.586 nan 8.250 nan 0.000 0.442 75 T N 0.374 114.909 114.554 -0.031 0.000 2.821 75 T HA 0.056 4.406 4.350 0.000 0.000 0.267 75 T C 2.387 177.057 174.700 -0.051 0.000 1.046 75 T CA 1.254 63.338 62.100 -0.026 0.000 1.139 75 T CB -0.365 68.503 68.868 0.001 0.000 0.871 75 T HN 0.622 nan 8.240 nan 0.000 0.454 76 A N 1.434 124.181 122.820 -0.122 0.000 1.930 76 A HA -0.007 4.314 4.320 0.000 0.000 0.217 76 A C 2.364 179.883 177.584 -0.108 0.000 1.175 76 A CA 1.002 52.924 52.037 -0.192 0.000 0.627 76 A CB -0.434 18.201 19.000 -0.608 0.000 0.815 76 A HN 0.273 nan 8.150 nan 0.000 0.443 77 R N -0.334 120.104 120.500 -0.103 0.000 2.075 77 R HA -0.109 4.231 4.340 0.000 0.000 0.232 77 R C 2.039 178.380 176.300 0.068 0.000 1.126 77 R CA 1.595 57.750 56.100 0.093 0.000 0.963 77 R CB -0.213 30.131 30.300 0.074 0.000 0.858 77 R HN 0.706 nan 8.270 nan 0.000 0.435 78 E N -0.032 120.181 120.200 0.020 0.000 2.031 78 E HA -0.241 4.109 4.350 0.000 0.000 0.193 78 E C 1.836 178.450 176.600 0.023 0.000 0.994 78 E CA 1.429 57.839 56.400 0.017 0.000 0.800 78 E CB -0.052 29.648 29.700 0.000 0.000 0.752 78 E HN 0.198 nan 8.360 nan 0.000 0.447 79 E N 0.617 120.828 120.200 0.018 0.000 2.058 79 E HA -0.180 4.170 4.350 0.000 0.000 0.194 79 E C 1.980 178.608 176.600 0.047 0.000 0.997 79 E CA 2.050 58.461 56.400 0.019 0.000 0.801 79 E CB -0.480 29.222 29.700 0.004 0.000 0.746 79 E HN 0.083 nan 8.360 nan 0.000 0.450 80 T N 1.231 115.841 114.554 0.092 0.000 2.665 80 T HA -0.221 4.129 4.350 0.000 0.000 0.268 80 T C 1.501 176.246 174.700 0.075 0.000 1.035 80 T CA 1.847 64.017 62.100 0.116 0.000 1.151 80 T CB -0.410 68.584 68.868 0.210 0.000 0.862 80 T HN 0.602 nan 8.240 nan 0.000 0.438 81 E N 1.309 121.546 120.200 0.063 0.000 2.358 81 E HA 0.241 4.591 4.350 0.000 0.000 0.195 81 E C 0.955 177.574 176.600 0.031 0.000 1.010 81 E CA 0.152 56.577 56.400 0.041 0.000 0.856 81 E CB -0.084 29.635 29.700 0.031 0.000 0.795 81 E HN 0.419 nan 8.360 nan 0.000 0.504 82 A N 1.681 124.517 122.820 0.027 0.000 2.462 82 A HA 0.354 4.675 4.320 0.000 0.000 0.243 82 A C -0.126 177.470 177.584 0.019 0.000 1.076 82 A CA -0.216 51.832 52.037 0.018 0.000 0.773 82 A CB 0.239 19.245 19.000 0.012 0.000 1.010 82 A HN 0.293 nan 8.150 nan 0.000 0.493 83 L N 2.212 123.445 121.223 0.016 0.000 2.344 83 L HA 0.297 4.637 4.340 0.000 0.000 0.272 83 L C 1.236 178.112 176.870 0.011 0.000 1.035 83 L CA -0.666 54.184 54.840 0.016 0.000 0.807 83 L CB 1.465 43.534 42.059 0.017 0.000 1.237 83 L HN 0.804 nan 8.230 nan 0.000 0.442 84 L N 1.521 122.750 121.223 0.010 0.000 2.056 84 L HA -0.117 4.223 4.340 0.000 0.000 0.207 84 L C 1.613 178.486 176.870 0.005 0.000 1.078 84 L CA 1.118 55.961 54.840 0.006 0.000 0.749 84 L CB -0.393 41.669 42.059 0.006 0.000 0.901 84 L HN 0.804 nan 8.230 nan 0.000 0.433 85 R N 0.000 120.504 120.500 0.006 0.000 2.786 85 R HA 0.000 4.340 4.340 0.000 0.000 0.208 85 R CA 0.000 56.103 56.100 0.005 0.000 0.921 85 R CB 0.000 30.303 30.300 0.005 0.000 0.687 85 R HN 0.000 nan 8.270 nan 0.000 0.535