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 3nmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 1.419 121.819 120.400 0.000 0.000 2.451 2 D HA 0.413 5.053 4.640 0.000 0.000 0.259 2 D C 1.220 177.528 176.300 0.014 0.000 1.201 2 D CA -0.638 53.365 54.000 0.004 0.000 1.028 2 D CB 0.354 41.158 40.800 0.008 0.000 1.095 2 D HN 0.434 nan 8.370 nan 0.000 0.539 3 L N -0.013 121.227 121.223 0.028 0.000 2.013 3 L HA -0.180 4.160 4.340 0.000 0.000 0.212 3 L C 2.039 178.953 176.870 0.073 0.000 1.073 3 L CA 2.016 56.893 54.840 0.062 0.000 0.753 3 L CB -1.027 41.091 42.059 0.099 0.000 0.890 3 L HN 0.547 nan 8.230 nan 0.000 0.432 4 E N -0.724 119.510 120.200 0.057 0.000 2.058 4 E HA -0.244 4.106 4.350 0.000 0.000 0.194 4 E C 1.880 178.506 176.600 0.043 0.000 0.997 4 E CA 1.445 57.875 56.400 0.050 0.000 0.801 4 E CB -0.187 29.533 29.700 0.033 0.000 0.746 4 E HN 0.527 nan 8.360 nan 0.000 0.450 5 D N 0.359 120.778 120.400 0.031 0.000 2.123 5 D HA -0.144 4.496 4.640 0.000 0.000 0.196 5 D C 1.649 177.966 176.300 0.029 0.000 0.992 5 D CA 0.859 54.873 54.000 0.024 0.000 0.833 5 D CB -0.340 40.468 40.800 0.014 0.000 0.954 5 D HN 0.111 nan 8.370 nan 0.000 0.455 6 N N 0.014 118.732 118.700 0.030 0.000 2.188 6 N HA -0.081 4.659 4.740 0.000 0.000 0.184 6 N C 1.815 177.363 175.510 0.064 0.000 1.018 6 N CA 0.603 53.671 53.050 0.030 0.000 0.858 6 N CB -0.157 38.331 38.487 0.002 0.000 0.989 6 N HN 0.189 nan 8.380 nan 0.000 0.426 7 M N 0.987 120.642 119.600 0.092 0.000 2.117 7 M HA -0.092 4.388 4.480 0.000 0.000 0.262 7 M C 2.083 178.434 176.300 0.085 0.000 1.065 7 M CA 1.072 56.445 55.300 0.122 0.000 1.114 7 M CB -1.062 31.622 32.600 0.139 0.000 1.361 7 M HN 0.251 nan 8.290 nan 0.000 0.408 8 E N -0.168 120.067 120.200 0.058 0.000 2.085 8 E HA -0.174 4.176 4.350 0.000 0.000 0.194 8 E C 1.676 178.300 176.600 0.040 0.000 0.994 8 E CA 1.928 58.353 56.400 0.042 0.000 0.801 8 E CB 0.157 29.875 29.700 0.030 0.000 0.743 8 E HN 0.437 nan 8.360 nan 0.000 0.453 9 T N 1.448 116.024 114.554 0.038 0.000 2.746 9 T HA -0.139 4.211 4.350 0.000 0.000 0.267 9 T C 1.897 176.621 174.700 0.039 0.000 1.039 9 T CA 1.179 63.298 62.100 0.032 0.000 1.142 9 T CB -0.202 68.680 68.868 0.025 0.000 0.866 9 T HN 0.155 nan 8.240 nan 0.000 0.444 10 L N 0.896 122.152 121.223 0.055 0.000 2.017 10 L HA -0.142 4.198 4.340 0.000 0.000 0.208 10 L C 2.653 179.557 176.870 0.057 0.000 1.073 10 L CA 1.360 56.238 54.840 0.063 0.000 0.745 10 L CB -0.543 41.574 42.059 0.096 0.000 0.894 10 L HN 0.255 nan 8.230 nan 0.000 0.432 11 N N -0.149 118.589 118.700 0.062 0.000 2.106 11 N HA -0.188 4.552 4.740 0.000 0.000 0.188 11 N C 1.498 177.031 175.510 0.038 0.000 1.029 11 N CA 1.365 54.448 53.050 0.055 0.000 0.848 11 N CB -0.008 38.514 38.487 0.058 0.000 1.007 11 N HN 0.153 nan 8.380 nan 0.000 0.423 12 D N -0.005 120.415 120.400 0.033 0.000 2.123 12 D HA -0.125 4.515 4.640 0.000 0.000 0.196 12 D C 1.387 177.700 176.300 0.021 0.000 0.992 12 D CA 0.875 54.890 54.000 0.024 0.000 0.833 12 D CB -0.399 40.414 40.800 0.021 0.000 0.954 12 D HN 0.360 nan 8.370 nan 0.000 0.455 13 N N 0.172 118.886 118.700 0.023 0.000 2.300 13 N HA -0.079 4.661 4.740 0.000 0.000 0.179 13 N C 1.845 177.366 175.510 0.019 0.000 1.016 13 N CA 0.105 53.167 53.050 0.019 0.000 0.876 13 N CB -0.007 38.492 38.487 0.020 0.000 0.979 13 N HN 0.131 nan 8.380 nan 0.000 0.432 14 L N 2.180 123.416 121.223 0.023 0.000 2.093 14 L HA -0.071 4.270 4.340 0.000 0.000 0.208 14 L C 1.897 178.777 176.870 0.017 0.000 1.085 14 L CA 1.643 56.495 54.840 0.020 0.000 0.755 14 L CB -0.307 41.766 42.059 0.024 0.000 0.904 14 L HN -0.043 nan 8.230 nan 0.000 0.435 15 K N -1.365 119.046 120.400 0.018 0.000 2.148 15 K HA -0.082 4.238 4.320 0.000 0.000 0.204 15 K C 1.939 178.546 176.600 0.012 0.000 1.050 15 K CA 1.307 57.603 56.287 0.015 0.000 0.942 15 K CB -0.210 32.299 32.500 0.016 0.000 0.724 15 K HN 0.238 nan 8.250 nan 0.000 0.446 16 V N 1.886 121.807 119.914 0.012 0.000 2.295 16 V HA -0.249 3.871 4.120 0.000 0.000 0.246 16 V C 2.185 178.284 176.094 0.008 0.000 1.049 16 V CA 1.610 63.916 62.300 0.010 0.000 1.024 16 V CB -0.392 31.437 31.823 0.010 0.000 0.648 16 V HN 0.247 nan 8.190 nan 0.000 0.447 17 I N 0.775 121.350 120.570 0.009 0.000 2.163 17 I HA -0.294 3.876 4.170 0.000 0.000 0.243 17 I C 2.663 178.784 176.117 0.006 0.000 1.085 17 I CA 2.179 63.483 61.300 0.007 0.000 1.347 17 I CB -0.531 37.474 38.000 0.008 0.000 1.044 17 I HN 0.505 nan 8.210 nan 0.000 0.408 18 E N 1.193 121.397 120.200 0.007 0.000 2.204 18 E HA -0.202 4.148 4.350 0.000 0.000 0.194 18 E C 1.712 178.315 176.600 0.005 0.000 0.989 18 E CA 0.908 57.312 56.400 0.006 0.000 0.824 18 E CB -0.264 29.440 29.700 0.007 0.000 0.756 18 E HN 0.509 nan 8.360 nan 0.000 0.477 19 K N 0.730 121.133 120.400 0.006 0.000 2.393 19 K HA 0.217 4.537 4.320 0.000 0.000 0.193 19 K C 0.743 177.346 176.600 0.005 0.000 1.026 19 K CA 0.168 56.458 56.287 0.005 0.000 1.064 19 K CB 0.562 33.066 32.500 0.006 0.000 0.833 19 K HN 0.082 nan 8.250 nan 0.000 0.521 20 A N 1.061 123.883 122.820 0.005 0.000 2.259 20 A HA 0.076 4.396 4.320 0.000 0.000 0.278 20 A C 0.387 177.973 177.584 0.003 0.000 1.107 20 A CA -0.163 51.876 52.037 0.004 0.000 0.828 20 A CB 0.409 19.411 19.000 0.004 0.000 1.111 20 A HN 0.050 nan 8.150 nan 0.000 0.498 21 D N -1.396 119.005 120.400 0.003 0.000 2.455 21 D HA 0.091 4.731 4.640 0.000 0.000 0.228 21 D C -0.499 175.802 176.300 0.002 0.000 1.070 21 D CA 0.687 54.689 54.000 0.002 0.000 0.881 21 D CB 0.235 41.037 40.800 0.002 0.000 1.087 21 D HN 0.752 nan 8.370 nan 0.000 0.498 22 N N -1.739 116.962 118.700 0.002 0.000 2.396 22 N HA 0.434 5.174 4.740 0.000 0.000 0.275 22 N C 0.216 175.727 175.510 0.002 0.000 1.218 22 N CA -0.514 52.537 53.050 0.002 0.000 0.812 22 N CB 1.591 40.079 38.487 0.002 0.000 1.592 22 N HN -0.226 nan 8.380 nan 0.000 0.480 23 A N 0.928 123.750 122.820 0.002 0.000 1.933 23 A HA 0.052 4.372 4.320 0.000 0.000 0.218 23 A C 2.164 179.749 177.584 0.002 0.000 1.175 23 A CA 1.862 53.900 52.037 0.002 0.000 0.628 23 A CB -1.397 17.604 19.000 0.002 0.000 0.814 23 A HN 0.876 nan 8.150 nan 0.000 0.444 24 A N -0.713 122.108 122.820 0.002 0.000 1.883 24 A HA -0.245 4.075 4.320 0.000 0.000 0.217 24 A C 2.149 179.735 177.584 0.003 0.000 1.186 24 A CA 1.763 53.801 52.037 0.002 0.000 0.624 24 A CB -0.563 18.439 19.000 0.002 0.000 0.822 24 A HN 0.646 nan 8.150 nan 0.000 0.444 25 Q N -0.719 119.083 119.800 0.003 0.000 2.123 25 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 25 Q C 2.179 178.182 176.000 0.005 0.000 0.966 25 Q CA 1.310 57.116 55.803 0.004 0.000 0.845 25 Q CB -0.207 28.534 28.738 0.004 0.000 0.907 25 Q HN 0.513 nan 8.270 nan 0.000 0.439 26 V N 1.498 121.414 119.914 0.004 0.000 2.295 26 V HA -0.289 3.831 4.120 0.000 0.000 0.246 26 V C 2.075 178.172 176.094 0.004 0.000 1.049 26 V CA 1.825 64.128 62.300 0.004 0.000 1.024 26 V CB -0.459 31.366 31.823 0.004 0.000 0.648 26 V HN 0.308 nan 8.190 nan 0.000 0.447 27 K N 0.025 120.427 120.400 0.004 0.000 2.009 27 K HA -0.281 4.039 4.320 0.000 0.000 0.210 27 K C 1.987 178.590 176.600 0.004 0.000 1.049 27 K CA 2.164 58.453 56.287 0.004 0.000 0.929 27 K CB -0.449 32.053 32.500 0.003 0.000 0.714 27 K HN 0.540 nan 8.250 nan 0.000 0.440 28 D N 0.446 120.848 120.400 0.004 0.000 2.104 28 D HA -0.166 4.474 4.640 0.000 0.000 0.194 28 D C 1.820 178.123 176.300 0.006 0.000 0.994 28 D CA 1.657 55.660 54.000 0.005 0.000 0.830 28 D CB -0.019 40.784 40.800 0.004 0.000 0.959 28 D HN 0.213 nan 8.370 nan 0.000 0.452 29 A N 0.137 122.961 122.820 0.007 0.000 1.877 29 A HA -0.114 4.206 4.320 0.000 0.000 0.216 29 A C 2.468 180.058 177.584 0.010 0.000 1.186 29 A CA 1.288 53.331 52.037 0.009 0.000 0.620 29 A CB -1.009 17.996 19.000 0.010 0.000 0.822 29 A HN 0.390 nan 8.150 nan 0.000 0.443 30 L N -0.663 120.566 121.223 0.009 0.000 2.079 30 L HA -0.202 4.138 4.340 0.000 0.000 0.210 30 L C 2.801 179.677 176.870 0.009 0.000 1.081 30 L CA 1.851 56.697 54.840 0.009 0.000 0.752 30 L CB -0.799 41.264 42.059 0.007 0.000 0.896 30 L HN 0.378 nan 8.230 nan 0.000 0.433 31 T N -0.756 113.802 114.554 0.007 0.000 2.777 31 T HA -0.182 4.168 4.350 0.000 0.000 0.266 31 T C 1.916 176.619 174.700 0.006 0.000 1.040 31 T CA 1.208 63.311 62.100 0.005 0.000 1.141 31 T CB -0.041 68.829 68.868 0.004 0.000 0.868 31 T HN 0.276 nan 8.240 nan 0.000 0.444 32 K N 0.634 121.038 120.400 0.007 0.000 2.057 32 K HA 0.058 4.379 4.320 0.000 0.000 0.207 32 K C 2.396 179.002 176.600 0.011 0.000 1.049 32 K CA 1.158 57.450 56.287 0.008 0.000 0.931 32 K CB -0.221 32.284 32.500 0.009 0.000 0.714 32 K HN 0.311 nan 8.250 nan 0.000 0.440 33 M N 0.183 119.792 119.600 0.015 0.000 2.080 33 M HA -0.225 4.255 4.480 0.000 0.000 0.260 33 M C 2.414 178.727 176.300 0.022 0.000 1.068 33 M CA 1.609 56.923 55.300 0.023 0.000 1.109 33 M CB -0.317 32.298 32.600 0.025 0.000 1.342 33 M HN 0.117 nan 8.290 nan 0.000 0.405 34 R N 0.361 120.870 120.500 0.015 0.000 2.094 34 R HA -0.201 4.139 4.340 0.000 0.000 0.239 34 R C 2.196 178.498 176.300 0.002 0.000 1.137 34 R CA 1.993 58.101 56.100 0.012 0.000 0.943 34 R CB -0.411 29.894 30.300 0.008 0.000 0.850 34 R HN 0.409 nan 8.270 nan 0.000 0.433 35 A N 0.594 123.412 122.820 -0.002 0.000 1.892 35 A HA -0.194 4.126 4.320 0.000 0.000 0.218 35 A C 2.369 179.939 177.584 -0.022 0.000 1.188 35 A CA 2.068 54.098 52.037 -0.012 0.000 0.631 35 A CB -0.921 18.074 19.000 -0.008 0.000 0.822 35 A HN 0.577 nan 8.150 nan 0.000 0.447 36 A N -0.398 122.414 122.820 -0.012 0.000 1.902 36 A HA 0.170 4.490 4.320 0.000 0.000 0.217 36 A C 2.516 180.070 177.584 -0.051 0.000 1.181 36 A CA 2.154 54.180 52.037 -0.019 0.000 0.623 36 A CB -1.024 17.981 19.000 0.009 0.000 0.818 36 A HN 1.103 nan 8.150 nan 0.000 0.443 37 A N -0.134 122.673 122.820 -0.022 0.000 1.877 37 A HA -0.060 4.260 4.320 0.000 0.000 0.216 37 A C 2.153 179.636 177.584 -0.168 0.000 1.186 37 A CA 1.538 53.552 52.037 -0.038 0.000 0.620 37 A CB -0.670 18.387 19.000 0.095 0.000 0.822 37 A HN 0.472 nan 8.150 nan 0.000 0.443 38 L N -0.706 120.462 121.223 -0.091 0.000 2.083 38 L HA -0.201 4.139 4.340 0.000 0.000 0.209 38 L C 2.329 179.117 176.870 -0.138 0.000 1.083 38 L CA 1.676 56.458 54.840 -0.097 0.000 0.752 38 L CB -0.537 41.494 42.059 -0.047 0.000 0.899 38 L HN 0.405 nan 8.230 nan 0.000 0.433 39 D N -0.032 120.291 120.400 -0.129 0.000 2.117 39 D HA -0.137 4.503 4.640 0.000 0.000 0.198 39 D C 2.165 178.352 176.300 -0.188 0.000 0.982 39 D CA 1.231 55.160 54.000 -0.120 0.000 0.828 39 D CB 0.142 40.896 40.800 -0.077 0.000 0.967 39 D HN 0.233 nan 8.370 nan 0.000 0.464 40 A N -0.049 122.583 122.820 -0.313 0.000 2.015 40 A HA -0.142 4.178 4.320 0.000 0.000 0.219 40 A C 2.079 179.278 177.584 -0.642 0.000 1.163 40 A CA 1.106 52.870 52.037 -0.454 0.000 0.646 40 A CB -0.625 18.020 19.000 -0.592 0.000 0.806 40 A HN 0.301 nan 8.150 nan 0.000 0.448 41 Q N -0.231 119.157 119.800 -0.687 0.000 2.297 41 Q HA -0.171 4.169 4.340 0.000 0.000 0.208 41 Q C 1.423 177.354 176.000 -0.114 0.000 0.981 41 Q CA 1.578 57.130 55.803 -0.417 0.000 0.876 41 Q CB -0.062 28.550 28.738 -0.209 0.000 0.921 41 Q HN 0.696 nan 8.270 nan 0.000 0.446 42 K N -0.806 119.530 120.400 -0.108 0.000 2.400 42 K HA 0.169 4.490 4.320 0.000 0.000 0.194 42 K C 0.263 176.860 176.600 -0.006 0.000 1.033 42 K CA 0.124 56.390 56.287 -0.036 0.000 1.021 42 K CB 0.567 33.042 32.500 -0.042 0.000 0.808 42 K HN 0.046 nan 8.250 nan 0.000 0.505 43 A N 1.346 124.168 122.820 0.004 0.000 2.322 43 A HA 0.284 4.604 4.320 0.000 0.000 0.269 43 A C -0.169 177.432 177.584 0.029 0.000 1.094 43 A CA -0.136 51.915 52.037 0.024 0.000 0.807 43 A CB 0.528 19.552 19.000 0.041 0.000 1.047 43 A HN 0.037 nan 8.150 nan 0.000 0.487 44 T N 4.226 118.752 114.554 -0.047 0.000 2.758 44 T HA 0.551 4.901 4.350 0.000 0.000 0.285 44 T C -2.396 172.192 174.700 -0.188 0.000 0.981 44 T CA -0.707 61.299 62.100 -0.157 0.000 0.965 44 T CB 1.056 69.852 68.868 -0.120 0.000 0.927 44 T HN 0.606 nan 8.240 nan 0.000 0.448 45 P HA 0.287 nan 4.420 nan 0.000 0.274 45 P C -2.185 175.025 177.300 -0.150 0.000 1.237 45 P CA -1.685 61.276 63.100 -0.232 0.000 0.793 45 P CB 0.496 31.955 31.700 -0.402 0.000 0.977 46 P HA -0.172 nan 4.420 nan 0.000 0.216 46 P C 1.332 178.612 177.300 -0.033 0.000 1.157 46 P CA 2.080 65.160 63.100 -0.033 0.000 0.880 46 P CB -0.098 31.601 31.700 -0.001 0.000 0.791 47 K N -0.992 119.399 120.400 -0.015 0.000 2.280 47 K HA -0.043 4.277 4.320 0.000 0.000 0.202 47 K C 1.476 178.062 176.600 -0.024 0.000 1.047 47 K CA 0.874 57.169 56.287 0.015 0.000 0.942 47 K CB -0.329 32.230 32.500 0.099 0.000 0.739 47 K HN 0.230 nan 8.250 nan 0.000 0.457 48 L N 0.712 121.869 121.223 -0.111 0.000 2.728 48 L HA 0.066 4.406 4.340 0.000 0.000 0.238 48 L C 1.642 178.443 176.870 -0.115 0.000 1.143 48 L CA -0.087 54.666 54.840 -0.144 0.000 0.937 48 L CB 0.026 41.906 42.059 -0.299 0.000 1.225 48 L HN 0.195 nan 8.230 nan 0.000 0.507 49 E N -0.485 119.663 120.200 -0.086 0.000 2.409 49 E HA -0.181 4.169 4.350 0.000 0.000 0.198 49 E C 0.320 176.891 176.600 -0.048 0.000 1.024 49 E CA 0.871 57.229 56.400 -0.069 0.000 0.861 49 E CB 0.036 29.704 29.700 -0.054 0.000 0.788 49 E HN 0.387 nan 8.360 nan 0.000 0.521 50 D N 0.537 120.914 120.400 -0.039 0.000 2.369 50 D HA 0.092 4.732 4.640 0.000 0.000 0.211 50 D C 0.057 176.342 176.300 -0.025 0.000 1.077 50 D CA 0.110 54.094 54.000 -0.026 0.000 0.842 50 D CB 0.411 41.202 40.800 -0.016 0.000 0.947 50 D HN 0.036 nan 8.370 nan 0.000 0.509 51 K N 0.916 121.294 120.400 -0.036 0.000 2.107 51 K HA 0.240 4.560 4.320 0.000 0.000 0.251 51 K C 0.585 177.167 176.600 -0.030 0.000 1.012 51 K CA -0.320 55.948 56.287 -0.031 0.000 0.920 51 K CB 1.240 33.715 32.500 -0.042 0.000 1.033 51 K HN -0.038 nan 8.250 nan 0.000 0.478 52 S N 0.716 116.404 115.700 -0.020 0.000 2.565 52 S HA 0.179 4.649 4.470 0.000 0.000 0.274 52 S C -1.855 172.734 174.600 -0.019 0.000 1.309 52 S CA -1.055 57.135 58.200 -0.016 0.000 1.043 52 S CB 1.060 64.255 63.200 -0.008 0.000 0.939 52 S HN 0.207 nan 8.310 nan 0.000 0.504 53 P HA -0.033 nan 4.420 nan 0.000 0.222 53 P C 0.114 177.413 177.300 -0.002 0.000 1.142 53 P CA 1.157 64.250 63.100 -0.012 0.000 0.788 53 P CB 0.049 31.745 31.700 -0.007 0.000 0.767 54 D N -2.123 118.278 120.400 0.001 0.000 2.535 54 D HA 0.052 4.693 4.640 0.000 0.000 0.229 54 D C 0.057 176.363 176.300 0.009 0.000 1.238 54 D CA 0.173 54.178 54.000 0.008 0.000 0.824 54 D CB 0.246 41.051 40.800 0.008 0.000 1.045 54 D HN 0.140 nan 8.370 nan 0.000 0.500 55 S N 0.904 116.606 115.700 0.005 0.000 2.558 55 S HA 0.070 4.540 4.470 0.000 0.000 0.288 55 S C -1.597 173.014 174.600 0.019 0.000 1.318 55 S CA -0.708 57.498 58.200 0.010 0.000 1.056 55 S CB 1.550 64.752 63.200 0.003 0.000 0.853 55 S HN -0.142 nan 8.310 nan 0.000 0.505 56 P HA -0.115 nan 4.420 nan 0.000 0.217 56 P C 1.034 178.373 177.300 0.065 0.000 1.148 56 P CA 1.273 64.401 63.100 0.046 0.000 0.828 56 P CB 0.040 31.770 31.700 0.049 0.000 0.783 57 E N -1.443 118.793 120.200 0.061 0.000 2.047 57 E HA -0.106 4.244 4.350 0.000 0.000 0.191 57 E C 2.069 178.633 176.600 -0.059 0.000 0.987 57 E CA 1.185 57.623 56.400 0.063 0.000 0.799 57 E CB -0.698 29.041 29.700 0.064 0.000 0.752 57 E HN 0.124 nan 8.360 nan 0.000 0.449 58 M N -0.133 119.435 119.600 -0.054 0.000 2.117 58 M HA -0.151 4.329 4.480 0.000 0.000 0.262 58 M C 2.298 178.629 176.300 0.051 0.000 1.065 58 M CA 1.081 56.356 55.300 -0.042 0.000 1.114 58 M CB -0.871 31.703 32.600 -0.044 0.000 1.361 58 M HN 0.283 nan 8.290 nan 0.000 0.408 59 C N 0.315 119.642 119.300 0.046 0.000 2.435 59 C HA -0.134 4.326 4.460 0.000 0.000 0.279 59 C C 2.391 177.424 174.990 0.072 0.000 1.321 59 C CA 0.864 59.917 59.018 0.059 0.000 1.752 59 C CB -1.107 26.658 27.740 0.043 0.000 1.959 59 C HN 0.560 nan 8.230 nan 0.000 0.500 60 D N 0.280 120.730 120.400 0.084 0.000 2.097 60 D HA -0.171 4.469 4.640 0.000 0.000 0.195 60 D C 1.851 178.209 176.300 0.097 0.000 0.989 60 D CA 1.239 55.306 54.000 0.111 0.000 0.827 60 D CB -0.387 40.533 40.800 0.201 0.000 0.966 60 D HN 0.420 nan 8.370 nan 0.000 0.456 61 F N 1.084 120.971 119.950 -0.105 0.000 2.069 61 F HA -0.126 4.401 4.527 0.000 0.000 0.298 61 F C 2.280 178.077 175.800 -0.005 0.000 1.113 61 F CA 1.988 59.899 58.000 -0.148 0.000 1.214 61 F CB -0.664 38.158 39.000 -0.298 0.000 0.978 61 F HN 0.036 nan 8.300 nan 0.000 0.474 62 A N 0.103 123.032 122.820 0.181 0.000 1.933 62 A HA -0.061 4.260 4.320 0.000 0.000 0.218 62 A C 2.374 179.992 177.584 0.057 0.000 1.175 62 A CA 1.681 53.816 52.037 0.163 0.000 0.628 62 A CB -1.549 17.543 19.000 0.153 0.000 0.814 62 A HN 0.487 nan 8.150 nan 0.000 0.444 63 A N -0.476 122.352 122.820 0.015 0.000 1.978 63 A HA 0.086 4.406 4.320 0.000 0.000 0.220 63 A C 2.343 179.880 177.584 -0.079 0.000 1.170 63 A CA 1.928 53.957 52.037 -0.012 0.000 0.636 63 A CB -1.246 17.754 19.000 -0.000 0.000 0.810 63 A HN 0.716 nan 8.150 nan 0.000 0.448 64 G N -1.491 107.195 108.800 -0.191 0.000 2.408 64 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 64 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 64 G C 1.367 176.010 174.900 -0.427 0.000 1.150 64 G CA 0.909 45.806 45.100 -0.339 0.000 0.776 64 G HN 0.481 nan 8.290 nan 0.000 0.542 65 F N 1.568 121.396 119.950 -0.203 0.000 2.186 65 F HA 0.081 4.608 4.527 0.000 0.000 0.299 65 F C 3.039 178.786 175.800 -0.087 0.000 1.090 65 F CA 0.761 58.672 58.000 -0.149 0.000 1.307 65 F CB -0.022 38.888 39.000 -0.150 0.000 1.019 65 F HN 0.226 nan 8.300 nan 0.000 0.489 66 A N 0.474 123.344 122.820 0.082 0.000 1.933 66 A HA -0.142 4.178 4.320 0.000 0.000 0.218 66 A C 2.161 179.752 177.584 0.012 0.000 1.175 66 A CA 1.504 53.569 52.037 0.047 0.000 0.628 66 A CB -1.028 17.991 19.000 0.032 0.000 0.814 66 A HN 0.388 nan 8.150 nan 0.000 0.444 67 I N -0.978 119.578 120.570 -0.022 0.000 2.179 67 I HA -0.243 3.927 4.170 0.000 0.000 0.242 67 I C 2.431 178.528 176.117 -0.033 0.000 1.088 67 I CA 1.289 62.567 61.300 -0.036 0.000 1.357 67 I CB -0.312 37.650 38.000 -0.064 0.000 1.051 67 I HN 0.377 nan 8.210 nan 0.000 0.409 68 L N 0.403 121.599 121.223 -0.046 0.000 2.012 68 L HA -0.184 4.156 4.340 0.000 0.000 0.210 68 L C 2.425 179.306 176.870 0.017 0.000 1.073 68 L CA 1.759 56.584 54.840 -0.025 0.000 0.748 68 L CB -0.445 41.601 42.059 -0.021 0.000 0.891 68 L HN -0.015 nan 8.230 nan 0.000 0.431 69 V N -0.063 119.878 119.914 0.045 0.000 2.332 69 V HA -0.243 3.877 4.120 0.000 0.000 0.248 69 V C 2.580 178.684 176.094 0.018 0.000 1.055 69 V CA 1.844 64.168 62.300 0.039 0.000 1.038 69 V CB -1.520 30.330 31.823 0.045 0.000 0.651 69 V HN 0.655 nan 8.190 nan 0.000 0.450 70 G N -1.310 107.497 108.800 0.011 0.000 2.418 70 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 70 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 70 G C 1.499 176.398 174.900 -0.001 0.000 1.158 70 G CA 0.802 45.904 45.100 0.003 0.000 0.771 70 G HN 0.543 nan 8.290 nan 0.000 0.545 71 Q N -0.294 119.503 119.800 -0.005 0.000 2.079 71 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 71 Q C 2.600 178.599 176.000 -0.003 0.000 0.974 71 Q CA 0.881 56.679 55.803 -0.008 0.000 0.840 71 Q CB -0.178 28.550 28.738 -0.017 0.000 0.898 71 Q HN 0.525 nan 8.270 nan 0.000 0.430 72 I N 1.009 121.580 120.570 0.003 0.000 2.226 72 I HA -0.292 3.878 4.170 0.000 0.000 0.245 72 I C 1.622 177.742 176.117 0.005 0.000 1.100 72 I CA 1.014 62.318 61.300 0.007 0.000 1.374 72 I CB -0.268 37.740 38.000 0.014 0.000 1.057 72 I HN 0.174 nan 8.210 nan 0.000 0.413 73 D N 0.942 121.345 120.400 0.005 0.000 2.104 73 D HA -0.191 4.449 4.640 0.000 0.000 0.194 73 D C 1.771 178.072 176.300 0.002 0.000 0.994 73 D CA 1.388 55.390 54.000 0.004 0.000 0.830 73 D CB -0.379 40.423 40.800 0.004 0.000 0.959 73 D HN 0.299 nan 8.370 nan 0.000 0.452 74 D N 0.370 120.770 120.400 0.000 0.000 2.097 74 D HA -0.103 4.537 4.640 0.000 0.000 0.195 74 D C 2.017 178.316 176.300 -0.001 0.000 0.989 74 D CA 1.426 55.425 54.000 -0.001 0.000 0.827 74 D CB -0.417 40.381 40.800 -0.003 0.000 0.966 74 D HN 0.152 nan 8.370 nan 0.000 0.456 75 A N 0.432 123.251 122.820 -0.001 0.000 1.933 75 A HA -0.135 4.185 4.320 0.000 0.000 0.218 75 A C 2.149 179.734 177.584 0.001 0.000 1.175 75 A CA 1.003 53.040 52.037 -0.000 0.000 0.628 75 A CB -0.684 18.316 19.000 0.000 0.000 0.814 75 A HN 0.243 nan 8.150 nan 0.000 0.444 76 L N 0.042 121.266 121.223 0.002 0.000 2.093 76 L HA -0.097 4.243 4.340 0.000 0.000 0.208 76 L C 2.338 179.209 176.870 0.001 0.000 1.085 76 L CA 2.437 57.279 54.840 0.002 0.000 0.755 76 L CB -0.444 41.616 42.059 0.003 0.000 0.904 76 L HN 0.495 nan 8.230 nan 0.000 0.435 77 K N -0.389 120.011 120.400 0.001 0.000 2.026 77 K HA -0.189 4.131 4.320 0.000 0.000 0.208 77 K C 2.084 178.684 176.600 0.000 0.000 1.048 77 K CA 1.878 58.165 56.287 0.001 0.000 0.929 77 K CB -0.348 32.152 32.500 0.000 0.000 0.713 77 K HN 0.393 nan 8.250 nan 0.000 0.439 78 L N 0.788 122.011 121.223 0.000 0.000 2.013 78 L HA -0.231 4.110 4.340 0.000 0.000 0.212 78 L C 2.774 179.645 176.870 0.000 0.000 1.073 78 L CA 1.598 56.438 54.840 -0.000 0.000 0.753 78 L CB -0.673 41.386 42.059 -0.001 0.000 0.890 78 L HN 0.369 nan 8.230 nan 0.000 0.432 79 A N -0.163 122.657 122.820 0.001 0.000 1.930 79 A HA -0.187 4.134 4.320 0.000 0.000 0.217 79 A C 1.983 179.568 177.584 0.001 0.000 1.175 79 A CA 1.684 53.722 52.037 0.001 0.000 0.627 79 A CB -0.531 18.470 19.000 0.002 0.000 0.815 79 A HN 0.443 nan 8.150 nan 0.000 0.443 80 N N 0.340 119.041 118.700 0.001 0.000 2.289 80 N HA -0.120 4.620 4.740 0.000 0.000 0.184 80 N C 1.131 176.641 175.510 0.001 0.000 1.016 80 N CA 1.335 54.385 53.050 0.001 0.000 0.872 80 N CB -0.292 38.195 38.487 0.001 0.000 0.973 80 N HN 0.690 nan 8.380 nan 0.000 0.433 81 E N -0.632 119.569 120.200 0.001 0.000 2.479 81 E HA 0.184 4.534 4.350 0.000 0.000 0.193 81 E C 0.780 177.380 176.600 0.000 0.000 1.049 81 E CA 0.134 56.534 56.400 0.000 0.000 0.870 81 E CB 0.151 29.851 29.700 0.000 0.000 0.944 81 E HN 0.322 nan 8.360 nan 0.000 0.492 82 G N 2.305 111.105 108.800 0.001 0.000 2.148 82 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 82 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 82 G C 0.156 175.056 174.900 0.000 0.000 0.981 82 G CA 0.106 45.207 45.100 0.001 0.000 0.670 82 G HN 0.203 nan 8.290 nan 0.000 0.528 83 K N 1.028 121.428 120.400 0.000 0.000 2.307 83 K HA 0.478 4.798 4.320 0.000 0.000 0.240 83 K C 1.686 178.286 176.600 0.000 0.000 1.214 83 K CA -0.221 56.066 56.287 0.000 0.000 1.149 83 K CB 0.893 33.393 32.500 -0.000 0.000 1.668 83 K HN 0.155 nan 8.250 nan 0.000 0.314 84 V N 1.621 121.536 119.914 0.001 0.000 2.261 84 V HA -0.291 3.829 4.120 0.000 0.000 0.246 84 V C 2.089 178.183 176.094 0.001 0.000 1.047 84 V CA 1.622 63.922 62.300 0.001 0.000 1.015 84 V CB -0.273 31.550 31.823 0.001 0.000 0.642 84 V HN 0.602 nan 8.190 nan 0.000 0.446 85 K N -0.304 120.096 120.400 0.000 0.000 2.074 85 K HA -0.244 4.076 4.320 0.000 0.000 0.209 85 K C 2.217 178.816 176.600 -0.000 0.000 1.048 85 K CA 1.938 58.225 56.287 0.000 0.000 0.926 85 K CB -0.192 32.308 32.500 -0.000 0.000 0.713 85 K HN 0.547 nan 8.250 nan 0.000 0.444 86 E N 0.041 120.240 120.200 -0.001 0.000 2.047 86 E HA -0.160 4.190 4.350 0.000 0.000 0.191 86 E C 2.039 178.639 176.600 -0.001 0.000 0.987 86 E CA 0.890 57.289 56.400 -0.001 0.000 0.799 86 E CB -0.059 29.640 29.700 -0.001 0.000 0.752 86 E HN 0.334 nan 8.360 nan 0.000 0.449 87 A N 1.098 123.918 122.820 -0.001 0.000 1.908 87 A HA -0.292 4.029 4.320 0.000 0.000 0.218 87 A C 2.020 179.604 177.584 -0.000 0.000 1.181 87 A CA 1.616 53.653 52.037 -0.000 0.000 0.627 87 A CB -0.503 18.497 19.000 0.001 0.000 0.818 87 A HN 0.219 nan 8.150 nan 0.000 0.445 88 Q N -0.940 118.860 119.800 0.000 0.000 2.119 88 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 88 Q C 2.428 178.427 176.000 -0.001 0.000 0.972 88 Q CA 1.202 57.005 55.803 0.001 0.000 0.847 88 Q CB -0.348 28.391 28.738 0.001 0.000 0.903 88 Q HN 0.701 nan 8.270 nan 0.000 0.433 89 A N 1.079 123.898 122.820 -0.002 0.000 1.902 89 A HA -0.121 4.199 4.320 0.000 0.000 0.217 89 A C 2.297 179.878 177.584 -0.004 0.000 1.181 89 A CA 1.497 53.532 52.037 -0.003 0.000 0.623 89 A CB -0.766 18.232 19.000 -0.003 0.000 0.818 89 A HN 0.397 nan 8.150 nan 0.000 0.443 90 A N -0.026 122.791 122.820 -0.004 0.000 1.908 90 A HA 0.089 4.410 4.320 0.000 0.000 0.218 90 A C 2.500 180.080 177.584 -0.007 0.000 1.181 90 A CA 2.277 54.310 52.037 -0.006 0.000 0.627 90 A CB -1.006 17.992 19.000 -0.004 0.000 0.818 90 A HN 1.062 nan 8.150 nan 0.000 0.445 91 A N -0.325 122.492 122.820 -0.004 0.000 1.873 91 A HA -0.126 4.194 4.320 0.000 0.000 0.215 91 A C 1.970 179.551 177.584 -0.005 0.000 1.186 91 A CA 2.082 54.118 52.037 -0.003 0.000 0.616 91 A CB -0.522 18.478 19.000 0.001 0.000 0.823 91 A HN 0.577 nan 8.150 nan 0.000 0.442 92 E N 0.191 120.388 120.200 -0.004 0.000 2.085 92 E HA -0.248 4.102 4.350 0.000 0.000 0.194 92 E C 2.057 178.650 176.600 -0.011 0.000 0.994 92 E CA 1.979 58.376 56.400 -0.005 0.000 0.801 92 E CB -0.387 29.311 29.700 -0.004 0.000 0.743 92 E HN 0.708 nan 8.360 nan 0.000 0.453 93 Q N -0.213 119.579 119.800 -0.012 0.000 2.170 93 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 93 Q C 2.091 178.076 176.000 -0.025 0.000 0.976 93 Q CA 1.509 57.302 55.803 -0.017 0.000 0.858 93 Q CB -0.303 28.425 28.738 -0.016 0.000 0.907 93 Q HN 0.513 nan 8.270 nan 0.000 0.433 94 L N -1.800 119.408 121.223 -0.025 0.000 2.591 94 L HA 0.142 4.482 4.340 0.000 0.000 0.228 94 L C 1.185 178.026 176.870 -0.048 0.000 1.133 94 L CA 0.580 55.398 54.840 -0.037 0.000 0.880 94 L CB -0.052 41.989 42.059 -0.031 0.000 1.033 94 L HN 0.024 nan 8.230 nan 0.000 0.450 95 K N 0.453 120.831 120.400 -0.036 0.000 2.209 95 K HA -0.095 4.225 4.320 0.000 0.000 0.204 95 K C 1.849 178.411 176.600 -0.063 0.000 1.048 95 K CA 1.845 58.108 56.287 -0.040 0.000 0.940 95 K CB -0.164 32.325 32.500 -0.018 0.000 0.729 95 K HN 0.380 nan 8.250 nan 0.000 0.451 96 T N 0.658 115.178 114.554 -0.058 0.000 2.720 96 T HA -0.148 4.202 4.350 0.000 0.000 0.268 96 T C 1.830 176.469 174.700 -0.101 0.000 1.037 96 T CA 1.874 63.935 62.100 -0.066 0.000 1.144 96 T CB -0.336 68.501 68.868 -0.052 0.000 0.864 96 T HN 0.308 nan 8.240 nan 0.000 0.444 97 T N 1.570 116.055 114.554 -0.114 0.000 2.708 97 T HA -0.145 4.206 4.350 0.000 0.000 0.266 97 T C 2.358 176.908 174.700 -0.249 0.000 1.037 97 T CA 1.473 63.475 62.100 -0.163 0.000 1.146 97 T CB -0.835 67.945 68.868 -0.148 0.000 0.865 97 T HN 0.504 nan 8.240 nan 0.000 0.435 98 C N 1.523 120.672 119.300 -0.252 0.000 2.393 98 C HA -0.119 4.341 4.460 0.000 0.000 0.276 98 C C 2.718 177.374 174.990 -0.557 0.000 1.215 98 C CA 0.938 59.697 59.018 -0.431 0.000 1.743 98 C CB -1.538 26.055 27.740 -0.244 0.000 2.044 98 C HN 0.679 nan 8.230 nan 0.000 0.464 99 N N 0.886 119.433 118.700 -0.254 0.000 2.216 99 N HA -0.038 4.702 4.740 0.000 0.000 0.183 99 N C 1.670 177.118 175.510 -0.103 0.000 1.017 99 N CA 1.308 54.288 53.050 -0.117 0.000 0.861 99 N CB -0.217 38.248 38.487 -0.036 0.000 0.986 99 N HN 0.434 nan 8.380 nan 0.000 0.428 100 A N -0.285 122.459 122.820 -0.127 0.000 1.930 100 A HA -0.121 4.199 4.320 0.000 0.000 0.217 100 A C 2.628 180.146 177.584 -0.110 0.000 1.175 100 A CA 1.319 53.295 52.037 -0.101 0.000 0.627 100 A CB -1.292 17.652 19.000 -0.094 0.000 0.815 100 A HN 0.611 nan 8.150 nan 0.000 0.443 101 C N -0.714 118.490 119.300 -0.161 0.000 2.466 101 C HA -0.057 4.403 4.460 0.000 0.000 0.278 101 C C 2.521 177.541 174.990 0.050 0.000 1.288 101 C CA 1.304 60.272 59.018 -0.083 0.000 1.722 101 C CB -1.555 26.046 27.740 -0.231 0.000 2.017 101 C HN 0.750 nan 8.230 nan 0.000 0.488 102 H N -0.311 118.761 119.070 0.004 0.000 2.352 102 H HA -0.207 4.349 4.556 0.000 0.000 0.299 102 H C 2.374 177.690 175.328 -0.020 0.000 1.097 102 H CA 1.806 57.871 56.048 0.028 0.000 1.311 102 H CB -0.218 29.556 29.762 0.019 0.000 1.377 102 H HN 0.611 nan 8.280 nan 0.000 0.504 103 Q N 1.280 121.114 119.800 0.058 0.000 2.135 103 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 103 Q C 1.644 177.581 176.000 -0.106 0.000 0.981 103 Q CA 1.733 57.524 55.803 -0.020 0.000 0.856 103 Q CB 0.173 28.885 28.738 -0.044 0.000 0.902 103 Q HN 0.471 nan 8.270 nan 0.000 0.425 104 K N -1.414 118.840 120.400 -0.243 0.000 2.098 104 K HA -0.058 4.262 4.320 0.000 0.000 0.203 104 K C 1.239 177.532 176.600 -0.512 0.000 1.051 104 K CA 1.106 57.067 56.287 -0.543 0.000 0.957 104 K CB 0.219 32.077 32.500 -1.071 0.000 0.738 104 K HN 0.276 nan 8.250 nan 0.000 0.447 105 Y N -0.058 120.321 120.300 0.130 0.000 2.453 105 Y HA 0.216 4.766 4.550 0.000 0.000 0.247 105 Y C 1.060 177.045 175.900 0.142 0.000 1.124 105 Y CA -0.933 57.259 58.100 0.153 0.000 1.243 105 Y CB 0.690 39.323 38.460 0.288 0.000 1.213 105 Y HN -0.120 nan 8.280 nan 0.000 0.523 106 R N 0.000 120.634 120.500 0.224 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.180 56.100 0.134 0.000 0.921 106 R CB 0.000 30.331 30.300 0.052 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535