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 3nmj_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLEDNMETLN DNLKVIEKAD NAAQVKDALT KMRAAALDAQ KATPPKLEDK DATA SEQUENCE SPDSPEMCDF AAGFAILVGQ IDDALKLANE GKVKEAQAAA EQLKTTCNAC DATA SEQUENCE HQKYR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.310 176.300 0.016 0.000 2.045 2 D CA 0.000 54.004 54.000 0.006 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 L N 0.710 121.954 121.223 0.035 0.000 2.044 3 L HA 0.188 4.528 4.340 0.000 0.000 0.205 3 L C 2.233 179.149 176.870 0.077 0.000 1.075 3 L CA 1.814 56.695 54.840 0.069 0.000 0.747 3 L CB -0.584 41.541 42.059 0.110 0.000 0.903 3 L HN 0.592 nan 8.230 nan 0.000 0.435 4 E N -0.507 119.728 120.200 0.060 0.000 2.085 4 E HA -0.233 4.118 4.350 0.000 0.000 0.194 4 E C 1.720 178.348 176.600 0.048 0.000 0.994 4 E CA 1.459 57.892 56.400 0.055 0.000 0.801 4 E CB -0.063 29.659 29.700 0.036 0.000 0.743 4 E HN 0.556 nan 8.360 nan 0.000 0.453 5 D N 0.296 120.717 120.400 0.035 0.000 2.117 5 D HA -0.124 4.516 4.640 0.000 0.000 0.198 5 D C 1.656 177.975 176.300 0.032 0.000 0.982 5 D CA 0.645 54.662 54.000 0.028 0.000 0.828 5 D CB -0.330 40.480 40.800 0.017 0.000 0.967 5 D HN 0.090 nan 8.370 nan 0.000 0.464 6 N N 0.532 119.252 118.700 0.033 0.000 2.069 6 N HA -0.116 4.624 4.740 0.000 0.000 0.191 6 N C 1.821 177.372 175.510 0.067 0.000 1.031 6 N CA 0.828 53.898 53.050 0.033 0.000 0.852 6 N CB -0.262 38.231 38.487 0.009 0.000 1.018 6 N HN 0.158 nan 8.380 nan 0.000 0.423 7 M N 0.915 120.574 119.600 0.098 0.000 2.159 7 M HA -0.075 4.405 4.480 0.000 0.000 0.263 7 M C 1.984 178.340 176.300 0.093 0.000 1.063 7 M CA 1.020 56.399 55.300 0.132 0.000 1.110 7 M CB -0.994 31.702 32.600 0.160 0.000 1.374 7 M HN 0.247 nan 8.290 nan 0.000 0.411 8 E N -0.119 120.120 120.200 0.065 0.000 2.017 8 E HA -0.164 4.186 4.350 0.000 0.000 0.193 8 E C 1.792 178.418 176.600 0.043 0.000 0.997 8 E CA 2.086 58.515 56.400 0.047 0.000 0.804 8 E CB 0.135 29.855 29.700 0.034 0.000 0.757 8 E HN 0.417 nan 8.360 nan 0.000 0.448 9 T N 1.762 116.339 114.554 0.038 0.000 2.592 9 T HA -0.253 4.097 4.350 0.000 0.000 0.267 9 T C 1.896 176.619 174.700 0.040 0.000 1.060 9 T CA 1.593 63.712 62.100 0.032 0.000 1.167 9 T CB -0.483 68.400 68.868 0.025 0.000 0.863 9 T HN 0.140 nan 8.240 nan 0.000 0.431 10 L N 0.768 122.024 121.223 0.055 0.000 1.990 10 L HA -0.230 4.110 4.340 0.000 0.000 0.213 10 L C 2.686 179.591 176.870 0.058 0.000 1.072 10 L CA 1.858 56.735 54.840 0.063 0.000 0.755 10 L CB -0.654 41.462 42.059 0.095 0.000 0.889 10 L HN 0.322 nan 8.230 nan 0.000 0.432 11 N N -0.214 118.526 118.700 0.067 0.000 2.084 11 N HA -0.208 4.532 4.740 0.000 0.000 0.190 11 N C 1.493 177.027 175.510 0.040 0.000 1.030 11 N CA 1.622 54.707 53.050 0.059 0.000 0.849 11 N CB -0.024 38.501 38.487 0.063 0.000 1.012 11 N HN 0.196 nan 8.380 nan 0.000 0.423 12 D N -0.035 120.386 120.400 0.035 0.000 2.104 12 D HA -0.129 4.511 4.640 0.000 0.000 0.194 12 D C 1.484 177.797 176.300 0.023 0.000 0.994 12 D CA 0.889 54.904 54.000 0.026 0.000 0.830 12 D CB -0.516 40.298 40.800 0.023 0.000 0.959 12 D HN 0.374 nan 8.370 nan 0.000 0.452 13 N N 0.316 119.030 118.700 0.024 0.000 2.244 13 N HA -0.104 4.636 4.740 0.000 0.000 0.183 13 N C 1.921 177.442 175.510 0.019 0.000 1.016 13 N CA 0.159 53.220 53.050 0.020 0.000 0.866 13 N CB -0.064 38.434 38.487 0.019 0.000 0.980 13 N HN 0.111 nan 8.380 nan 0.000 0.430 14 L N 1.949 123.186 121.223 0.024 0.000 2.079 14 L HA -0.130 4.210 4.340 0.000 0.000 0.210 14 L C 2.139 179.020 176.870 0.018 0.000 1.081 14 L CA 1.707 56.559 54.840 0.021 0.000 0.752 14 L CB -0.265 41.810 42.059 0.027 0.000 0.896 14 L HN -0.064 nan 8.230 nan 0.000 0.433 15 K N -1.586 118.825 120.400 0.019 0.000 2.062 15 K HA -0.072 4.248 4.320 0.000 0.000 0.205 15 K C 1.951 178.559 176.600 0.013 0.000 1.051 15 K CA 1.247 57.544 56.287 0.016 0.000 0.941 15 K CB -0.149 32.361 32.500 0.017 0.000 0.719 15 K HN 0.171 nan 8.250 nan 0.000 0.440 16 V N 1.422 121.344 119.914 0.013 0.000 2.324 16 V HA -0.301 3.819 4.120 0.000 0.000 0.250 16 V C 2.045 178.144 176.094 0.009 0.000 1.060 16 V CA 1.902 64.208 62.300 0.010 0.000 1.042 16 V CB -0.398 31.431 31.823 0.010 0.000 0.650 16 V HN 0.306 nan 8.190 nan 0.000 0.450 17 I N -0.589 119.987 120.570 0.009 0.000 2.394 17 I HA -0.211 3.959 4.170 0.000 0.000 0.251 17 I C 2.457 178.578 176.117 0.007 0.000 1.136 17 I CA 1.337 62.642 61.300 0.008 0.000 1.425 17 I CB -0.332 37.673 38.000 0.008 0.000 1.079 17 I HN 0.309 nan 8.210 nan 0.000 0.425 18 E N 0.820 121.025 120.200 0.008 0.000 2.118 18 E HA -0.198 4.152 4.350 0.000 0.000 0.195 18 E C 1.882 178.485 176.600 0.006 0.000 0.992 18 E CA 1.059 57.463 56.400 0.007 0.000 0.804 18 E CB 0.182 29.887 29.700 0.008 0.000 0.741 18 E HN 0.258 nan 8.360 nan 0.000 0.458 19 K N -0.082 120.322 120.400 0.006 0.000 2.400 19 K HA 0.184 4.504 4.320 0.000 0.000 0.194 19 K C 0.475 177.078 176.600 0.005 0.000 1.033 19 K CA 0.256 56.547 56.287 0.006 0.000 1.021 19 K CB 0.354 32.858 32.500 0.006 0.000 0.808 19 K HN 0.039 nan 8.250 nan 0.000 0.505 20 A N 2.034 124.857 122.820 0.005 0.000 2.483 20 A HA -0.003 4.317 4.320 0.000 0.000 0.238 20 A C 0.552 178.138 177.584 0.004 0.000 1.070 20 A CA 0.177 52.217 52.037 0.004 0.000 0.770 20 A CB 0.268 19.270 19.000 0.004 0.000 1.008 20 A HN 0.121 nan 8.150 nan 0.000 0.497 21 D N -0.148 120.253 120.400 0.003 0.000 2.379 21 D HA 0.044 4.684 4.640 0.000 0.000 0.218 21 D C 0.110 176.411 176.300 0.002 0.000 1.006 21 D CA 1.107 55.109 54.000 0.003 0.000 0.893 21 D CB 0.159 40.961 40.800 0.003 0.000 1.019 21 D HN 0.809 nan 8.370 nan 0.000 0.503 22 N N -1.082 117.619 118.700 0.002 0.000 2.697 22 N HA 0.455 5.195 4.740 0.000 0.000 0.272 22 N C 0.308 175.819 175.510 0.002 0.000 1.381 22 N CA -0.585 52.466 53.050 0.002 0.000 0.797 22 N CB 1.258 39.746 38.487 0.002 0.000 1.523 22 N HN -0.210 nan 8.380 nan 0.000 0.518 23 A N -0.197 122.624 122.820 0.002 0.000 1.929 23 A HA 0.181 4.501 4.320 0.000 0.000 0.216 23 A C 2.098 179.683 177.584 0.002 0.000 1.176 23 A CA 1.612 53.650 52.037 0.002 0.000 0.628 23 A CB -1.508 17.493 19.000 0.001 0.000 0.816 23 A HN 0.829 nan 8.150 nan 0.000 0.444 24 A N -0.627 122.194 122.820 0.002 0.000 1.908 24 A HA -0.267 4.053 4.320 0.000 0.000 0.218 24 A C 2.116 179.702 177.584 0.003 0.000 1.181 24 A CA 1.878 53.916 52.037 0.002 0.000 0.627 24 A CB -0.622 18.379 19.000 0.002 0.000 0.818 24 A HN 0.622 nan 8.150 nan 0.000 0.445 25 Q N -0.790 119.012 119.800 0.003 0.000 2.096 25 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 25 Q C 2.113 178.116 176.000 0.004 0.000 0.982 25 Q CA 1.938 57.743 55.803 0.004 0.000 0.850 25 Q CB -0.243 28.497 28.738 0.004 0.000 0.901 25 Q HN 0.522 nan 8.270 nan 0.000 0.422 26 V N 0.432 120.348 119.914 0.004 0.000 2.346 26 V HA -0.210 3.910 4.120 0.000 0.000 0.244 26 V C 2.165 178.261 176.094 0.004 0.000 1.037 26 V CA 1.508 63.810 62.300 0.004 0.000 1.029 26 V CB -0.499 31.326 31.823 0.004 0.000 0.663 26 V HN 0.304 nan 8.190 nan 0.000 0.454 27 K N 0.050 120.452 120.400 0.003 0.000 2.059 27 K HA -0.339 3.981 4.320 0.000 0.000 0.212 27 K C 1.898 178.500 176.600 0.003 0.000 1.050 27 K CA 2.602 58.891 56.287 0.003 0.000 0.927 27 K CB -0.316 32.185 32.500 0.002 0.000 0.714 27 K HN 0.559 nan 8.250 nan 0.000 0.447 28 D N -0.732 119.671 120.400 0.003 0.000 2.078 28 D HA -0.120 4.520 4.640 0.000 0.000 0.193 28 D C 1.747 178.050 176.300 0.005 0.000 0.990 28 D CA 1.758 55.760 54.000 0.004 0.000 0.827 28 D CB -0.100 40.702 40.800 0.004 0.000 0.975 28 D HN 0.312 nan 8.370 nan 0.000 0.451 29 A N 0.356 123.180 122.820 0.006 0.000 1.873 29 A HA -0.201 4.120 4.320 0.000 0.000 0.218 29 A C 2.434 180.023 177.584 0.009 0.000 1.193 29 A CA 1.527 53.569 52.037 0.008 0.000 0.629 29 A CB -1.139 17.866 19.000 0.009 0.000 0.826 29 A HN 0.394 nan 8.150 nan 0.000 0.447 30 L N -0.956 120.271 121.223 0.008 0.000 2.042 30 L HA -0.207 4.133 4.340 0.000 0.000 0.210 30 L C 2.864 179.738 176.870 0.007 0.000 1.076 30 L CA 1.902 56.747 54.840 0.008 0.000 0.749 30 L CB -1.046 41.017 42.059 0.006 0.000 0.893 30 L HN 0.410 nan 8.230 nan 0.000 0.432 31 T N -0.364 114.193 114.554 0.005 0.000 2.622 31 T HA -0.228 4.122 4.350 0.000 0.000 0.266 31 T C 1.895 176.596 174.700 0.003 0.000 1.047 31 T CA 1.380 63.481 62.100 0.003 0.000 1.159 31 T CB -0.139 68.730 68.868 0.002 0.000 0.863 31 T HN 0.266 nan 8.240 nan 0.000 0.422 32 K N 0.510 120.912 120.400 0.004 0.000 2.059 32 K HA -0.139 4.181 4.320 0.000 0.000 0.212 32 K C 2.417 179.020 176.600 0.006 0.000 1.050 32 K CA 1.591 57.881 56.287 0.004 0.000 0.927 32 K CB -0.357 32.147 32.500 0.007 0.000 0.714 32 K HN 0.382 nan 8.250 nan 0.000 0.447 33 M N -0.117 119.490 119.600 0.011 0.000 2.117 33 M HA -0.179 4.302 4.480 0.000 0.000 0.262 33 M C 2.407 178.716 176.300 0.016 0.000 1.065 33 M CA 1.397 56.708 55.300 0.018 0.000 1.114 33 M CB -0.265 32.348 32.600 0.022 0.000 1.361 33 M HN 0.118 nan 8.290 nan 0.000 0.408 34 R N 0.510 121.016 120.500 0.010 0.000 2.112 34 R HA -0.214 4.127 4.340 0.000 0.000 0.242 34 R C 2.153 178.448 176.300 -0.009 0.000 1.137 34 R CA 2.152 58.254 56.100 0.005 0.000 0.944 34 R CB -0.459 29.842 30.300 0.002 0.000 0.857 34 R HN 0.382 nan 8.270 nan 0.000 0.435 35 A N 0.471 123.284 122.820 -0.011 0.000 1.884 35 A HA -0.241 4.079 4.320 0.000 0.000 0.219 35 A C 2.404 179.965 177.584 -0.038 0.000 1.197 35 A CA 2.299 54.323 52.037 -0.022 0.000 0.637 35 A CB -1.181 17.810 19.000 -0.015 0.000 0.827 35 A HN 0.609 nan 8.150 nan 0.000 0.450 36 A N -0.568 122.235 122.820 -0.028 0.000 1.898 36 A HA 0.205 4.525 4.320 0.000 0.000 0.216 36 A C 2.534 180.065 177.584 -0.089 0.000 1.181 36 A CA 2.100 54.112 52.037 -0.041 0.000 0.620 36 A CB -1.126 17.871 19.000 -0.005 0.000 0.819 36 A HN 1.231 nan 8.150 nan 0.000 0.442 37 A N -0.106 122.684 122.820 -0.050 0.000 1.884 37 A HA -0.193 4.127 4.320 0.000 0.000 0.219 37 A C 2.195 179.631 177.584 -0.246 0.000 1.197 37 A CA 1.865 53.860 52.037 -0.069 0.000 0.637 37 A CB -0.706 18.325 19.000 0.052 0.000 0.827 37 A HN 0.491 nan 8.150 nan 0.000 0.450 38 L N -1.338 119.798 121.223 -0.145 0.000 2.109 38 L HA -0.139 4.201 4.340 0.000 0.000 0.207 38 L C 2.350 179.113 176.870 -0.180 0.000 1.086 38 L CA 1.498 56.251 54.840 -0.145 0.000 0.760 38 L CB -0.471 41.544 42.059 -0.073 0.000 0.910 38 L HN 0.412 nan 8.230 nan 0.000 0.437 39 D N 0.076 120.383 120.400 -0.155 0.000 2.084 39 D HA -0.197 4.443 4.640 0.000 0.000 0.194 39 D C 2.199 178.378 176.300 -0.202 0.000 0.990 39 D CA 1.466 55.386 54.000 -0.134 0.000 0.826 39 D CB 0.057 40.805 40.800 -0.087 0.000 0.971 39 D HN 0.241 nan 8.370 nan 0.000 0.453 40 A N 0.109 122.738 122.820 -0.318 0.000 2.024 40 A HA -0.249 4.071 4.320 0.000 0.000 0.220 40 A C 2.073 179.238 177.584 -0.700 0.000 1.164 40 A CA 1.753 53.508 52.037 -0.469 0.000 0.643 40 A CB -0.814 17.828 19.000 -0.596 0.000 0.806 40 A HN 0.400 nan 8.150 nan 0.000 0.451 41 Q N 0.084 119.432 119.800 -0.753 0.000 2.368 41 Q HA -0.185 4.155 4.340 0.000 0.000 0.210 41 Q C 1.604 177.526 176.000 -0.130 0.000 0.982 41 Q CA 1.780 57.269 55.803 -0.523 0.000 0.884 41 Q CB -0.049 28.531 28.738 -0.262 0.000 0.933 41 Q HN 0.832 nan 8.270 nan 0.000 0.460 42 K N -2.146 118.196 120.400 -0.097 0.000 2.438 42 K HA 0.385 4.705 4.320 0.000 0.000 0.206 42 K C 0.005 176.622 176.600 0.028 0.000 1.081 42 K CA 0.188 56.474 56.287 -0.003 0.000 1.053 42 K CB 0.641 33.126 32.500 -0.025 0.000 0.908 42 K HN 0.025 nan 8.250 nan 0.000 0.556 43 A N 1.632 124.475 122.820 0.038 0.000 2.386 43 A HA 0.322 4.642 4.320 0.000 0.000 0.248 43 A C -0.319 177.328 177.584 0.105 0.000 1.082 43 A CA 0.068 52.144 52.037 0.066 0.000 0.789 43 A CB 0.279 19.318 19.000 0.066 0.000 1.025 43 A HN 0.252 nan 8.150 nan 0.000 0.490 44 T N 4.453 119.006 114.554 -0.001 0.000 2.756 44 T HA 0.528 4.878 4.350 0.000 0.000 0.290 44 T C -2.495 172.093 174.700 -0.187 0.000 0.985 44 T CA -0.778 61.251 62.100 -0.118 0.000 0.955 44 T CB 1.042 69.855 68.868 -0.091 0.000 0.930 44 T HN 0.600 nan 8.240 nan 0.000 0.451 45 P HA 0.224 nan 4.420 nan 0.000 0.271 45 P C -2.196 174.990 177.300 -0.189 0.000 1.216 45 P CA -1.503 61.404 63.100 -0.322 0.000 0.776 45 P CB 0.776 32.085 31.700 -0.650 0.000 0.881 46 P HA -0.218 nan 4.420 nan 0.000 0.219 46 P C 1.353 178.618 177.300 -0.059 0.000 1.161 46 P CA 2.100 65.168 63.100 -0.053 0.000 0.909 46 P CB -0.108 31.580 31.700 -0.019 0.000 0.793 47 K N -1.173 119.198 120.400 -0.048 0.000 2.362 47 K HA -0.009 4.312 4.320 0.000 0.000 0.200 47 K C 1.464 178.038 176.600 -0.043 0.000 1.046 47 K CA 0.772 57.050 56.287 -0.014 0.000 0.952 47 K CB -0.226 32.306 32.500 0.053 0.000 0.753 47 K HN 0.276 nan 8.250 nan 0.000 0.466 48 L N -0.293 120.853 121.223 -0.128 0.000 2.808 48 L HA 0.105 4.445 4.340 0.000 0.000 0.246 48 L C 1.592 178.385 176.870 -0.127 0.000 1.153 48 L CA 0.065 54.810 54.840 -0.157 0.000 0.956 48 L CB 0.237 42.107 42.059 -0.315 0.000 1.270 48 L HN 0.125 nan 8.230 nan 0.000 0.528 49 E N 1.072 121.213 120.200 -0.099 0.000 2.204 49 E HA -0.235 4.115 4.350 0.000 0.000 0.195 49 E C 1.255 177.823 176.600 -0.054 0.000 0.990 49 E CA 1.529 57.883 56.400 -0.077 0.000 0.821 49 E CB 0.313 29.979 29.700 -0.057 0.000 0.750 49 E HN 0.527 nan 8.360 nan 0.000 0.477 50 D N -0.237 120.137 120.400 -0.043 0.000 2.339 50 D HA -0.041 4.599 4.640 0.000 0.000 0.217 50 D C 0.085 176.368 176.300 -0.028 0.000 1.050 50 D CA 0.217 54.199 54.000 -0.029 0.000 0.856 50 D CB 0.135 40.923 40.800 -0.019 0.000 0.922 50 D HN -0.098 nan 8.370 nan 0.000 0.518 51 K N 0.925 121.301 120.400 -0.040 0.000 2.118 51 K HA 0.265 4.585 4.320 0.000 0.000 0.267 51 K C 0.281 176.861 176.600 -0.034 0.000 0.991 51 K CA -0.504 55.762 56.287 -0.034 0.000 0.916 51 K CB 1.833 34.306 32.500 -0.045 0.000 1.041 51 K HN 0.102 nan 8.250 nan 0.000 0.455 52 S N 1.726 117.414 115.700 -0.021 0.000 2.564 52 S HA 0.157 4.627 4.470 0.000 0.000 0.278 52 S C -1.757 172.834 174.600 -0.015 0.000 1.333 52 S CA -0.958 57.233 58.200 -0.015 0.000 1.048 52 S CB 0.835 64.030 63.200 -0.008 0.000 0.900 52 S HN 0.257 nan 8.310 nan 0.000 0.505 53 P HA -0.031 nan 4.420 nan 0.000 0.226 53 P C 0.379 177.682 177.300 0.004 0.000 1.146 53 P CA 0.920 64.017 63.100 -0.004 0.000 0.773 53 P CB 0.041 31.742 31.700 0.002 0.000 0.772 54 D N -1.351 119.051 120.400 0.003 0.000 2.333 54 D HA -0.012 4.628 4.640 0.000 0.000 0.208 54 D C 0.655 176.961 176.300 0.009 0.000 0.984 54 D CA 0.354 54.358 54.000 0.008 0.000 0.873 54 D CB -0.221 40.583 40.800 0.006 0.000 0.935 54 D HN 0.187 nan 8.370 nan 0.000 0.521 55 S N 0.181 115.884 115.700 0.004 0.000 2.584 55 S HA 0.115 4.585 4.470 0.000 0.000 0.270 55 S C -1.632 172.977 174.600 0.015 0.000 1.346 55 S CA -1.014 57.189 58.200 0.006 0.000 1.018 55 S CB 1.328 64.526 63.200 -0.003 0.000 0.899 55 S HN -0.169 nan 8.310 nan 0.000 0.542 56 P HA -0.158 nan 4.420 nan 0.000 0.216 56 P C 1.160 178.490 177.300 0.051 0.000 1.157 56 P CA 1.579 64.703 63.100 0.040 0.000 0.880 56 P CB -0.014 31.714 31.700 0.047 0.000 0.791 57 E N -1.679 118.543 120.200 0.038 0.000 2.047 57 E HA -0.113 4.237 4.350 0.000 0.000 0.191 57 E C 2.103 178.632 176.600 -0.119 0.000 0.987 57 E CA 1.158 57.563 56.400 0.009 0.000 0.799 57 E CB -0.694 29.009 29.700 0.005 0.000 0.752 57 E HN 0.101 nan 8.360 nan 0.000 0.449 58 M N 0.001 119.552 119.600 -0.082 0.000 2.086 58 M HA -0.168 4.312 4.480 0.000 0.000 0.261 58 M C 2.328 178.663 176.300 0.059 0.000 1.067 58 M CA 1.149 56.421 55.300 -0.047 0.000 1.116 58 M CB -0.938 31.643 32.600 -0.032 0.000 1.348 58 M HN 0.290 nan 8.290 nan 0.000 0.407 59 C N 0.263 119.589 119.300 0.044 0.000 2.422 59 C HA -0.163 4.297 4.460 0.000 0.000 0.279 59 C C 2.381 177.411 174.990 0.067 0.000 1.305 59 C CA 1.046 60.099 59.018 0.058 0.000 1.757 59 C CB -1.149 26.616 27.740 0.041 0.000 1.962 59 C HN 0.564 nan 8.230 nan 0.000 0.499 60 D N -0.082 120.362 120.400 0.074 0.000 2.097 60 D HA -0.159 4.482 4.640 0.000 0.000 0.195 60 D C 1.842 178.208 176.300 0.110 0.000 0.989 60 D CA 1.035 55.101 54.000 0.111 0.000 0.827 60 D CB -0.336 40.589 40.800 0.209 0.000 0.966 60 D HN 0.417 nan 8.370 nan 0.000 0.456 61 F N 0.993 120.864 119.950 -0.130 0.000 2.091 61 F HA -0.215 4.312 4.527 0.000 0.000 0.299 61 F C 2.081 177.892 175.800 0.019 0.000 1.103 61 F CA 2.027 59.941 58.000 -0.144 0.000 1.228 61 F CB -0.507 38.330 39.000 -0.271 0.000 0.984 61 F HN 0.035 nan 8.300 nan 0.000 0.477 62 A N -0.286 122.580 122.820 0.077 0.000 1.975 62 A HA 0.199 4.520 4.320 0.000 0.000 0.215 62 A C 2.309 179.909 177.584 0.026 0.000 1.170 62 A CA 1.018 53.102 52.037 0.078 0.000 0.656 62 A CB -1.326 17.749 19.000 0.126 0.000 0.821 62 A HN 0.455 nan 8.150 nan 0.000 0.449 63 A N -0.106 122.715 122.820 0.002 0.000 1.972 63 A HA 0.139 4.459 4.320 0.000 0.000 0.219 63 A C 2.347 179.884 177.584 -0.079 0.000 1.169 63 A CA 1.779 53.807 52.037 -0.015 0.000 0.635 63 A CB -1.314 17.687 19.000 0.002 0.000 0.810 63 A HN 0.675 nan 8.150 nan 0.000 0.446 64 G N -0.760 107.934 108.800 -0.176 0.000 2.491 64 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 64 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 64 G C 1.382 176.053 174.900 -0.381 0.000 1.180 64 G CA 1.273 46.172 45.100 -0.334 0.000 0.774 64 G HN 0.499 nan 8.290 nan 0.000 0.562 65 F N 1.533 121.355 119.950 -0.213 0.000 2.259 65 F HA 0.166 4.694 4.527 0.000 0.000 0.298 65 F C 3.028 178.763 175.800 -0.107 0.000 1.088 65 F CA 0.513 58.407 58.000 -0.176 0.000 1.358 65 F CB -0.060 38.812 39.000 -0.215 0.000 1.040 65 F HN 0.244 nan 8.300 nan 0.000 0.505 66 A N 0.761 123.621 122.820 0.066 0.000 1.865 66 A HA -0.201 4.119 4.320 0.000 0.000 0.217 66 A C 2.140 179.727 177.584 0.006 0.000 1.191 66 A CA 1.878 53.934 52.037 0.032 0.000 0.623 66 A CB -1.093 17.916 19.000 0.016 0.000 0.826 66 A HN 0.343 nan 8.150 nan 0.000 0.444 67 I N -0.987 119.568 120.570 -0.025 0.000 2.179 67 I HA -0.239 3.931 4.170 0.000 0.000 0.242 67 I C 2.391 178.488 176.117 -0.033 0.000 1.088 67 I CA 1.205 62.484 61.300 -0.035 0.000 1.357 67 I CB -0.293 37.674 38.000 -0.056 0.000 1.051 67 I HN 0.401 nan 8.210 nan 0.000 0.409 68 L N 0.302 121.497 121.223 -0.046 0.000 1.971 68 L HA -0.232 4.108 4.340 0.000 0.000 0.215 68 L C 2.532 179.409 176.870 0.012 0.000 1.072 68 L CA 1.888 56.713 54.840 -0.026 0.000 0.758 68 L CB -0.662 41.385 42.059 -0.020 0.000 0.889 68 L HN 0.028 nan 8.230 nan 0.000 0.433 69 V N 0.308 120.246 119.914 0.039 0.000 2.250 69 V HA -0.372 3.748 4.120 0.000 0.000 0.253 69 V C 2.630 178.730 176.094 0.011 0.000 1.065 69 V CA 2.161 64.478 62.300 0.029 0.000 1.039 69 V CB -1.882 29.959 31.823 0.031 0.000 0.647 69 V HN 0.700 nan 8.190 nan 0.000 0.446 70 G N -1.266 107.537 108.800 0.006 0.000 2.505 70 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 70 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 70 G C 1.481 176.380 174.900 -0.003 0.000 1.145 70 G CA 1.245 46.345 45.100 -0.000 0.000 0.761 70 G HN 0.614 nan 8.290 nan 0.000 0.571 71 Q N -0.284 119.512 119.800 -0.006 0.000 2.096 71 Q HA 0.085 4.426 4.340 0.000 0.000 0.197 71 Q C 2.719 178.717 176.000 -0.003 0.000 0.964 71 Q CA 0.700 56.499 55.803 -0.008 0.000 0.838 71 Q CB -0.154 28.575 28.738 -0.015 0.000 0.906 71 Q HN 0.549 nan 8.270 nan 0.000 0.444 72 I N 1.607 122.177 120.570 0.001 0.000 2.113 72 I HA -0.345 3.825 4.170 0.000 0.000 0.242 72 I C 1.777 177.896 176.117 0.003 0.000 1.064 72 I CA 1.312 62.615 61.300 0.004 0.000 1.320 72 I CB -0.488 37.518 38.000 0.010 0.000 1.028 72 I HN 0.172 nan 8.210 nan 0.000 0.406 73 D N 0.941 121.343 120.400 0.003 0.000 2.116 73 D HA -0.196 4.444 4.640 0.000 0.000 0.193 73 D C 1.814 178.114 176.300 -0.000 0.000 0.998 73 D CA 1.450 55.450 54.000 0.001 0.000 0.836 73 D CB -0.456 40.344 40.800 0.001 0.000 0.951 73 D HN 0.333 nan 8.370 nan 0.000 0.449 74 D N 0.157 120.557 120.400 -0.001 0.000 2.149 74 D HA -0.115 4.525 4.640 0.000 0.000 0.198 74 D C 1.931 178.230 176.300 -0.001 0.000 0.990 74 D CA 1.203 55.202 54.000 -0.002 0.000 0.839 74 D CB -0.172 40.626 40.800 -0.004 0.000 0.948 74 D HN 0.180 nan 8.370 nan 0.000 0.460 75 A N 0.604 123.424 122.820 -0.001 0.000 1.874 75 A HA -0.040 4.280 4.320 0.000 0.000 0.214 75 A C 2.371 179.955 177.584 0.001 0.000 1.189 75 A CA 0.436 52.473 52.037 -0.000 0.000 0.615 75 A CB -0.722 18.278 19.000 0.000 0.000 0.830 75 A HN 0.167 nan 8.150 nan 0.000 0.443 76 L N -0.390 120.834 121.223 0.001 0.000 1.997 76 L HA -0.307 4.033 4.340 0.000 0.000 0.216 76 L C 2.699 179.570 176.870 0.001 0.000 1.074 76 L CA 2.388 57.228 54.840 0.001 0.000 0.763 76 L CB -0.440 41.620 42.059 0.001 0.000 0.890 76 L HN 0.542 nan 8.230 nan 0.000 0.434 77 K N 0.192 120.592 120.400 0.000 0.000 2.044 77 K HA -0.221 4.099 4.320 0.000 0.000 0.210 77 K C 2.076 178.676 176.600 -0.000 0.000 1.049 77 K CA 1.529 57.816 56.287 -0.000 0.000 0.927 77 K CB -0.146 32.354 32.500 -0.001 0.000 0.713 77 K HN 0.242 nan 8.250 nan 0.000 0.443 78 L N 0.014 121.237 121.223 -0.000 0.000 2.093 78 L HA -0.097 4.243 4.340 0.000 0.000 0.208 78 L C 2.547 179.417 176.870 0.000 0.000 1.085 78 L CA 1.007 55.847 54.840 -0.000 0.000 0.755 78 L CB -0.478 41.581 42.059 -0.001 0.000 0.904 78 L HN 0.329 nan 8.230 nan 0.000 0.435 79 A N -0.201 122.619 122.820 0.001 0.000 1.969 79 A HA -0.183 4.137 4.320 0.000 0.000 0.218 79 A C 2.049 179.634 177.584 0.001 0.000 1.169 79 A CA 1.457 53.494 52.037 0.001 0.000 0.635 79 A CB -0.462 18.539 19.000 0.001 0.000 0.810 79 A HN 0.426 nan 8.150 nan 0.000 0.445 80 N N 0.058 118.758 118.700 0.001 0.000 2.216 80 N HA -0.098 4.642 4.740 0.000 0.000 0.183 80 N C 0.984 176.494 175.510 0.000 0.000 1.017 80 N CA 1.177 54.227 53.050 0.000 0.000 0.861 80 N CB -0.183 38.304 38.487 0.000 0.000 0.986 80 N HN 0.654 nan 8.380 nan 0.000 0.428 81 E N 0.061 120.261 120.200 0.000 0.000 2.485 81 E HA 0.095 4.445 4.350 0.000 0.000 0.194 81 E C 0.882 177.482 176.600 0.000 0.000 1.098 81 E CA 0.145 56.545 56.400 0.000 0.000 0.878 81 E CB -0.066 29.634 29.700 -0.000 0.000 0.939 81 E HN 0.340 nan 8.360 nan 0.000 0.503 82 G N 2.307 111.107 108.800 0.000 0.000 2.184 82 G HA2 -0.347 3.614 3.960 0.000 0.000 0.264 82 G HA3 -0.347 3.614 3.960 0.000 0.000 0.264 82 G C 0.326 175.227 174.900 0.000 0.000 0.975 82 G CA 0.139 45.239 45.100 0.000 0.000 0.642 82 G HN 0.268 nan 8.290 nan 0.000 0.536 83 K N 1.122 121.523 120.400 0.000 0.000 2.737 83 K HA 0.428 4.748 4.320 0.000 0.000 0.251 83 K C 1.821 178.421 176.600 0.000 0.000 1.280 83 K CA -0.088 56.199 56.287 0.000 0.000 1.219 83 K CB 0.752 33.252 32.500 -0.000 0.000 1.587 83 K HN 0.165 nan 8.250 nan 0.000 0.279 84 V N 1.411 121.325 119.914 0.001 0.000 2.277 84 V HA -0.361 3.759 4.120 0.000 0.000 0.253 84 V C 2.358 178.452 176.094 0.001 0.000 1.067 84 V CA 1.888 64.188 62.300 0.001 0.000 1.047 84 V CB -0.324 31.500 31.823 0.001 0.000 0.649 84 V HN 0.607 nan 8.190 nan 0.000 0.447 85 K N -0.651 119.750 120.400 0.001 0.000 2.025 85 K HA -0.170 4.150 4.320 0.000 0.000 0.207 85 K C 2.161 178.761 176.600 0.000 0.000 1.049 85 K CA 1.599 57.886 56.287 0.001 0.000 0.933 85 K CB -0.168 32.332 32.500 0.000 0.000 0.714 85 K HN 0.567 nan 8.250 nan 0.000 0.438 86 E N -0.123 120.077 120.200 -0.000 0.000 2.265 86 E HA -0.154 4.197 4.350 0.000 0.000 0.196 86 E C 1.680 178.279 176.600 -0.001 0.000 0.996 86 E CA 0.826 57.226 56.400 -0.001 0.000 0.832 86 E CB 0.077 29.776 29.700 -0.001 0.000 0.756 86 E HN 0.298 nan 8.360 nan 0.000 0.491 87 A N 0.772 123.592 122.820 -0.000 0.000 1.943 87 A HA -0.114 4.206 4.320 0.000 0.000 0.213 87 A C 1.964 179.548 177.584 0.001 0.000 1.181 87 A CA 0.487 52.524 52.037 0.000 0.000 0.653 87 A CB -0.081 18.920 19.000 0.001 0.000 0.833 87 A HN 0.102 nan 8.150 nan 0.000 0.451 88 Q N -0.049 119.751 119.800 0.001 0.000 2.135 88 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 88 Q C 2.380 178.380 176.000 0.001 0.000 0.981 88 Q CA 1.391 57.195 55.803 0.002 0.000 0.856 88 Q CB -0.458 28.282 28.738 0.002 0.000 0.902 88 Q HN 0.658 nan 8.270 nan 0.000 0.425 89 A N 1.584 124.404 122.820 -0.000 0.000 1.873 89 A HA -0.220 4.100 4.320 0.000 0.000 0.218 89 A C 2.395 179.977 177.584 -0.003 0.000 1.193 89 A CA 1.908 53.944 52.037 -0.001 0.000 0.629 89 A CB -1.063 17.936 19.000 -0.002 0.000 0.826 89 A HN 0.422 nan 8.150 nan 0.000 0.447 90 A N -0.315 122.503 122.820 -0.003 0.000 1.908 90 A HA 0.083 4.403 4.320 0.000 0.000 0.218 90 A C 2.530 180.111 177.584 -0.004 0.000 1.181 90 A CA 2.471 54.505 52.037 -0.004 0.000 0.627 90 A CB -1.104 17.894 19.000 -0.003 0.000 0.818 90 A HN 1.181 nan 8.150 nan 0.000 0.445 91 A N -0.790 122.029 122.820 -0.002 0.000 1.877 91 A HA -0.169 4.151 4.320 0.000 0.000 0.216 91 A C 1.949 179.531 177.584 -0.002 0.000 1.186 91 A CA 1.804 53.841 52.037 -0.001 0.000 0.620 91 A CB -0.517 18.484 19.000 0.003 0.000 0.822 91 A HN 0.422 nan 8.150 nan 0.000 0.443 92 E N -0.005 120.194 120.200 -0.002 0.000 2.114 92 E HA -0.228 4.122 4.350 0.000 0.000 0.199 92 E C 2.201 178.797 176.600 -0.007 0.000 1.008 92 E CA 1.433 57.831 56.400 -0.002 0.000 0.810 92 E CB -0.306 29.393 29.700 -0.002 0.000 0.739 92 E HN 0.642 nan 8.360 nan 0.000 0.456 93 Q N -0.069 119.725 119.800 -0.009 0.000 2.119 93 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 93 Q C 2.590 178.576 176.000 -0.022 0.000 0.972 93 Q CA 0.480 56.274 55.803 -0.015 0.000 0.847 93 Q CB -0.291 28.439 28.738 -0.014 0.000 0.903 93 Q HN 0.382 nan 8.270 nan 0.000 0.433 94 L N 0.732 121.943 121.223 -0.021 0.000 2.054 94 L HA -0.309 4.031 4.340 0.000 0.000 0.220 94 L C 2.412 179.257 176.870 -0.041 0.000 1.081 94 L CA 1.720 56.542 54.840 -0.030 0.000 0.780 94 L CB -0.681 41.367 42.059 -0.018 0.000 0.893 94 L HN 0.214 nan 8.230 nan 0.000 0.438 95 K N -0.773 119.611 120.400 -0.027 0.000 2.127 95 K HA -0.212 4.108 4.320 0.000 0.000 0.208 95 K C 2.106 178.681 176.600 -0.041 0.000 1.047 95 K CA 1.966 58.238 56.287 -0.025 0.000 0.927 95 K CB -0.324 32.172 32.500 -0.007 0.000 0.716 95 K HN 0.284 nan 8.250 nan 0.000 0.450 96 T N 0.229 114.758 114.554 -0.041 0.000 2.652 96 T HA -0.152 4.198 4.350 0.000 0.000 0.267 96 T C 1.783 176.437 174.700 -0.077 0.000 1.039 96 T CA 1.983 64.054 62.100 -0.048 0.000 1.153 96 T CB -0.275 68.570 68.868 -0.039 0.000 0.863 96 T HN 0.327 nan 8.240 nan 0.000 0.428 97 T N 1.238 115.737 114.554 -0.093 0.000 2.746 97 T HA -0.122 4.228 4.350 0.000 0.000 0.267 97 T C 2.291 176.866 174.700 -0.208 0.000 1.039 97 T CA 1.385 63.404 62.100 -0.135 0.000 1.142 97 T CB -0.734 68.056 68.868 -0.129 0.000 0.866 97 T HN 0.504 nan 8.240 nan 0.000 0.444 98 C N 1.879 121.051 119.300 -0.214 0.000 2.393 98 C HA -0.136 4.324 4.460 0.000 0.000 0.276 98 C C 2.622 177.350 174.990 -0.436 0.000 1.215 98 C CA 0.664 59.460 59.018 -0.371 0.000 1.743 98 C CB -1.633 25.972 27.740 -0.225 0.000 2.044 98 C HN 0.647 nan 8.230 nan 0.000 0.464 99 N N 1.392 119.990 118.700 -0.170 0.000 2.025 99 N HA -0.152 4.589 4.740 0.000 0.000 0.194 99 N C 1.983 177.449 175.510 -0.073 0.000 1.044 99 N CA 1.416 54.435 53.050 -0.052 0.000 0.851 99 N CB -0.352 38.129 38.487 -0.010 0.000 1.036 99 N HN 0.532 nan 8.380 nan 0.000 0.422 100 A N 0.549 123.309 122.820 -0.100 0.000 1.927 100 A HA -0.277 4.043 4.320 0.000 0.000 0.220 100 A C 2.542 180.059 177.584 -0.111 0.000 1.185 100 A CA 1.786 53.767 52.037 -0.094 0.000 0.639 100 A CB -1.282 17.663 19.000 -0.092 0.000 0.820 100 A HN 0.638 nan 8.150 nan 0.000 0.451 101 C N -1.456 117.761 119.300 -0.139 0.000 2.492 101 C HA 0.059 4.519 4.460 0.000 0.000 0.279 101 C C 2.461 177.480 174.990 0.049 0.000 1.335 101 C CA 1.025 60.000 59.018 -0.072 0.000 1.734 101 C CB -1.509 26.124 27.740 -0.179 0.000 2.027 101 C HN 0.737 nan 8.230 nan 0.000 0.496 102 H N -0.344 118.724 119.070 -0.003 0.000 2.353 102 H HA -0.152 4.404 4.556 0.000 0.000 0.300 102 H C 2.412 177.724 175.328 -0.027 0.000 1.090 102 H CA 1.611 57.670 56.048 0.019 0.000 1.327 102 H CB 0.007 29.779 29.762 0.016 0.000 1.383 102 H HN 0.385 nan 8.280 nan 0.000 0.508 103 Q N 1.226 121.061 119.800 0.059 0.000 2.047 103 Q HA -0.182 4.158 4.340 0.000 0.000 0.211 103 Q C 2.096 178.025 176.000 -0.117 0.000 1.005 103 Q CA 1.627 57.410 55.803 -0.032 0.000 0.866 103 Q CB -0.231 28.470 28.738 -0.062 0.000 0.938 103 Q HN 0.502 nan 8.270 nan 0.000 0.414 104 K N -1.396 118.838 120.400 -0.278 0.000 2.062 104 K HA -0.082 4.238 4.320 0.000 0.000 0.205 104 K C 1.467 177.741 176.600 -0.542 0.000 1.051 104 K CA 1.243 57.149 56.287 -0.634 0.000 0.941 104 K CB 0.105 31.845 32.500 -1.266 0.000 0.719 104 K HN 0.328 nan 8.250 nan 0.000 0.440 105 Y N -0.909 119.452 120.300 0.101 0.000 2.540 105 Y HA 0.208 4.758 4.550 0.000 0.000 0.257 105 Y C 0.953 176.909 175.900 0.093 0.000 1.090 105 Y CA -0.858 57.300 58.100 0.096 0.000 1.242 105 Y CB 0.750 39.304 38.460 0.157 0.000 1.325 105 Y HN -0.128 nan 8.280 nan 0.000 0.544 106 R N 0.000 120.627 120.500 0.211 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.178 56.100 0.129 0.000 0.921 106 R CB 0.000 30.337 30.300 0.062 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535