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 2a7w_1_I DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.326 176.300 0.043 0.000 2.045 4 D CA 0.000 54.022 54.000 0.037 0.000 0.868 4 D CB 0.000 40.824 40.800 0.040 0.000 0.688 5 V N 0.458 120.406 119.914 0.056 0.000 3.161 5 V HA 0.242 4.362 4.120 0.000 0.000 0.228 5 V C 2.477 178.622 176.094 0.084 0.000 1.415 5 V CA 0.195 62.533 62.300 0.063 0.000 1.285 5 V CB 0.487 32.348 31.823 0.064 0.000 1.100 5 V HN 0.172 nan 8.190 nan 0.000 0.478 6 L N 0.239 121.520 121.223 0.097 0.000 2.093 6 L HA -0.086 4.255 4.340 0.000 0.000 0.208 6 L C 2.484 179.407 176.870 0.088 0.000 1.085 6 L CA 1.657 56.565 54.840 0.114 0.000 0.755 6 L CB -0.655 41.476 42.059 0.120 0.000 0.904 6 L HN 0.292 nan 8.230 nan 0.000 0.435 7 K N 0.343 120.783 120.400 0.067 0.000 2.063 7 K HA -0.150 4.170 4.320 0.000 0.000 0.208 7 K C 1.866 178.500 176.600 0.057 0.000 1.048 7 K CA 1.560 57.879 56.287 0.053 0.000 0.928 7 K CB -0.312 32.213 32.500 0.041 0.000 0.713 7 K HN 0.462 nan 8.250 nan 0.000 0.442 8 N N 1.033 119.769 118.700 0.060 0.000 2.120 8 N HA -0.134 4.606 4.740 0.000 0.000 0.188 8 N C 2.033 177.591 175.510 0.080 0.000 1.024 8 N CA 1.170 54.256 53.050 0.061 0.000 0.852 8 N CB -0.210 38.310 38.487 0.055 0.000 1.003 8 N HN 0.171 nan 8.380 nan 0.000 0.424 9 I N 1.671 122.302 120.570 0.102 0.000 2.226 9 I HA -0.221 3.949 4.170 0.000 0.000 0.245 9 I C 2.652 178.842 176.117 0.122 0.000 1.100 9 I CA 0.810 62.196 61.300 0.143 0.000 1.374 9 I CB -0.419 37.699 38.000 0.198 0.000 1.057 9 I HN 0.071 nan 8.210 nan 0.000 0.413 10 A N 0.853 123.727 122.820 0.090 0.000 1.865 10 A HA -0.265 4.055 4.320 0.000 0.000 0.217 10 A C 1.973 179.596 177.584 0.066 0.000 1.191 10 A CA 2.246 54.324 52.037 0.067 0.000 0.623 10 A CB -0.715 18.316 19.000 0.050 0.000 0.826 10 A HN 0.361 nan 8.150 nan 0.000 0.444 11 D N -0.502 119.933 120.400 0.059 0.000 2.149 11 D HA -0.107 4.533 4.640 0.000 0.000 0.198 11 D C 2.014 178.351 176.300 0.061 0.000 0.990 11 D CA 1.900 55.930 54.000 0.049 0.000 0.839 11 D CB -0.745 40.080 40.800 0.042 0.000 0.948 11 D HN 0.455 nan 8.370 nan 0.000 0.460 12 T N 1.110 115.712 114.554 0.081 0.000 2.821 12 T HA -0.041 4.309 4.350 0.000 0.000 0.267 12 T C 2.270 177.044 174.700 0.124 0.000 1.046 12 T CA 0.472 62.630 62.100 0.097 0.000 1.139 12 T CB -0.174 68.762 68.868 0.114 0.000 0.871 12 T HN 0.126 nan 8.240 nan 0.000 0.454 13 L N 0.735 122.043 121.223 0.141 0.000 1.994 13 L HA -0.086 4.254 4.340 0.000 0.000 0.208 13 L C 2.774 179.750 176.870 0.176 0.000 1.071 13 L CA 1.486 56.450 54.840 0.208 0.000 0.745 13 L CB -0.606 41.558 42.059 0.176 0.000 0.892 13 L HN 0.287 nan 8.230 nan 0.000 0.431 14 E N 0.253 120.498 120.200 0.075 0.000 2.118 14 E HA -0.231 4.119 4.350 0.000 0.000 0.195 14 E C 2.274 178.866 176.600 -0.012 0.000 0.992 14 E CA 1.091 57.486 56.400 -0.010 0.000 0.804 14 E CB -0.194 29.499 29.700 -0.011 0.000 0.741 14 E HN 0.511 nan 8.360 nan 0.000 0.458 15 A N 2.278 125.116 122.820 0.030 0.000 1.851 15 A HA -0.219 4.102 4.320 0.000 0.000 0.216 15 A C 2.071 179.674 177.584 0.032 0.000 1.195 15 A CA 1.802 53.856 52.037 0.028 0.000 0.622 15 A CB -0.578 18.448 19.000 0.044 0.000 0.831 15 A HN 0.266 nan 8.150 nan 0.000 0.444 16 R N -0.884 119.663 120.500 0.078 0.000 2.391 16 R HA 0.215 4.555 4.340 0.000 0.000 0.249 16 R C 1.488 177.856 176.300 0.114 0.000 0.957 16 R CA 0.338 56.499 56.100 0.102 0.000 1.093 16 R CB -0.182 30.203 30.300 0.141 0.000 1.156 16 R HN 0.325 nan 8.270 nan 0.000 0.526 17 R N 2.261 122.741 120.500 -0.032 0.000 2.094 17 R HA -0.153 4.187 4.340 0.000 0.000 0.239 17 R C 0.233 176.389 176.300 -0.241 0.000 1.137 17 R CA 1.945 57.823 56.100 -0.370 0.000 0.943 17 R CB -0.064 29.985 30.300 -0.418 0.000 0.850 17 R HN 0.450 nan 8.270 nan 0.000 0.433 18 E N -0.398 119.735 120.200 -0.111 0.000 3.269 18 E HA 0.354 4.704 4.350 0.000 0.000 0.221 18 E C -0.916 175.683 176.600 -0.003 0.000 1.113 18 E CA -0.216 56.154 56.400 -0.050 0.000 1.385 18 E CB 1.075 30.734 29.700 -0.069 0.000 1.345 18 E HN 0.448 nan 8.360 nan 0.000 0.435 19 A N 0.728 123.567 122.820 0.032 0.000 2.517 19 A HA 0.801 5.122 4.320 0.000 0.000 0.280 19 A C 0.195 177.792 177.584 0.021 0.000 1.353 19 A CA -0.390 51.666 52.037 0.032 0.000 0.907 19 A CB 0.358 19.390 19.000 0.054 0.000 1.495 19 A HN 0.354 nan 8.150 nan 0.000 0.506 20 A N -0.334 122.491 122.820 0.009 0.000 2.440 20 A HA 0.521 4.841 4.320 0.000 0.000 0.251 20 A C -1.724 175.841 177.584 -0.032 0.000 1.089 20 A CA -1.022 51.000 52.037 -0.024 0.000 0.779 20 A CB -0.401 18.589 19.000 -0.017 0.000 1.022 20 A HN 0.452 nan 8.150 nan 0.000 0.492 21 P HA -0.161 nan 4.420 nan 0.000 0.217 21 P C 0.996 178.278 177.300 -0.030 0.000 1.148 21 P CA 1.223 64.244 63.100 -0.132 0.000 0.828 21 P CB 0.273 31.742 31.700 -0.386 0.000 0.783 22 Q N -1.463 118.321 119.800 -0.026 0.000 2.408 22 Q HA 0.072 4.413 4.340 0.000 0.000 0.205 22 Q C 2.077 178.093 176.000 0.026 0.000 0.919 22 Q CA 0.484 56.292 55.803 0.008 0.000 0.932 22 Q CB -0.770 27.969 28.738 0.001 0.000 1.058 22 Q HN 0.217 nan 8.270 nan 0.000 0.517 23 S N 0.273 115.988 115.700 0.025 0.000 2.359 23 S HA -0.102 4.368 4.470 0.000 0.000 0.223 23 S C 1.130 175.765 174.600 0.059 0.000 1.039 23 S CA 1.535 59.758 58.200 0.039 0.000 1.042 23 S CB 0.125 63.350 63.200 0.042 0.000 0.915 23 S HN 0.346 nan 8.310 nan 0.000 0.439 24 S N -2.751 112.995 115.700 0.077 0.000 2.752 24 S HA 0.471 4.941 4.470 0.000 0.000 0.284 24 S C -0.108 174.575 174.600 0.138 0.000 1.189 24 S CA -0.098 58.167 58.200 0.108 0.000 0.835 24 S CB 0.353 63.622 63.200 0.115 0.000 1.192 24 S HN 0.408 nan 8.310 nan 0.000 0.506 25 Y N 1.855 122.184 120.300 0.047 0.000 2.184 25 Y HA 0.073 4.623 4.550 0.000 0.000 0.290 25 Y C 1.898 177.820 175.900 0.037 0.000 1.129 25 Y CA 2.344 60.472 58.100 0.047 0.000 1.144 25 Y CB -0.869 37.620 38.460 0.048 0.000 0.995 25 Y HN 0.330 nan 8.280 nan 0.000 0.513 26 V N 1.070 120.914 119.914 -0.117 0.000 2.392 26 V HA -0.335 3.785 4.120 0.000 0.000 0.249 26 V C 2.709 178.656 176.094 -0.245 0.000 1.059 26 V CA 1.872 63.993 62.300 -0.298 0.000 1.051 26 V CB -1.731 30.074 31.823 -0.029 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.455 27 A N 0.765 123.590 122.820 0.008 0.000 1.930 27 A HA -0.171 4.149 4.320 0.000 0.000 0.217 27 A C 2.558 180.199 177.584 0.095 0.000 1.175 27 A CA 1.998 54.118 52.037 0.138 0.000 0.627 27 A CB -0.698 18.374 19.000 0.119 0.000 0.815 27 A HN 0.680 nan 8.150 nan 0.000 0.443 28 S N 0.003 115.708 115.700 0.009 0.000 2.382 28 S HA -0.099 4.371 4.470 0.000 0.000 0.228 28 S C 1.943 176.541 174.600 -0.003 0.000 1.027 28 S CA 1.330 59.553 58.200 0.038 0.000 0.991 28 S CB -0.715 62.509 63.200 0.040 0.000 0.823 28 S HN 0.433 nan 8.310 nan 0.000 0.469 29 L N -0.144 120.954 121.223 -0.209 0.000 1.970 29 L HA -0.051 4.290 4.340 0.000 0.000 0.212 29 L C 2.625 179.430 176.870 -0.108 0.000 1.071 29 L CA 1.974 56.649 54.840 -0.275 0.000 0.751 29 L CB -0.632 41.091 42.059 -0.559 0.000 0.889 29 L HN 0.304 nan 8.230 nan 0.000 0.432 30 F N -1.173 118.759 119.950 -0.030 0.000 2.154 30 F HA -0.349 4.178 4.527 0.000 0.000 0.301 30 F C 2.721 178.582 175.800 0.103 0.000 1.087 30 F CA 1.444 59.479 58.000 0.058 0.000 1.274 30 F CB -0.406 38.639 39.000 0.075 0.000 1.009 30 F HN 0.290 nan 8.300 nan 0.000 0.485 31 H N 0.913 120.100 119.070 0.194 0.000 2.389 31 H HA -0.097 4.460 4.556 0.000 0.000 0.299 31 H C 1.984 177.358 175.328 0.078 0.000 1.081 31 H CA 1.387 57.505 56.048 0.118 0.000 1.345 31 H CB 0.095 29.905 29.762 0.079 0.000 1.393 31 H HN 0.252 nan 8.280 nan 0.000 0.520 32 K N -0.031 120.367 120.400 -0.004 0.000 2.097 32 K HA 0.047 4.367 4.320 0.000 0.000 0.205 32 K C 0.873 177.420 176.600 -0.087 0.000 1.050 32 K CA 0.680 56.920 56.287 -0.078 0.000 0.938 32 K CB 0.193 32.673 32.500 -0.034 0.000 0.718 32 K HN 0.487 nan 8.250 nan 0.000 0.442 33 G N 0.302 109.066 108.800 -0.059 0.000 2.408 33 G HA2 -0.201 3.759 3.960 0.000 0.000 0.682 33 G HA3 -0.201 3.759 3.960 0.000 0.000 0.682 33 G C 0.078 174.783 174.900 -0.326 0.000 1.303 33 G CA -0.123 44.920 45.100 -0.094 0.000 0.966 33 G HN 0.120 nan 8.290 nan 0.000 0.560 34 E N -0.644 119.279 120.200 -0.462 0.000 2.038 34 E HA -0.201 4.149 4.350 0.000 0.000 0.195 34 E C 1.831 178.264 176.600 -0.280 0.000 1.000 34 E CA 2.025 58.069 56.400 -0.593 0.000 0.803 34 E CB -0.127 29.399 29.700 -0.291 0.000 0.750 34 E HN 0.454 nan 8.360 nan 0.000 0.448 35 D N 0.217 120.525 120.400 -0.153 0.000 2.116 35 D HA -0.180 4.460 4.640 0.000 0.000 0.193 35 D C 1.843 178.082 176.300 -0.101 0.000 0.998 35 D CA 1.621 55.565 54.000 -0.094 0.000 0.836 35 D CB -0.524 40.242 40.800 -0.056 0.000 0.951 35 D HN 0.330 nan 8.370 nan 0.000 0.449 36 A N 0.338 123.091 122.820 -0.112 0.000 1.978 36 A HA -0.163 4.157 4.320 0.000 0.000 0.220 36 A C 2.357 179.870 177.584 -0.118 0.000 1.170 36 A CA 1.056 53.034 52.037 -0.097 0.000 0.636 36 A CB -0.684 18.262 19.000 -0.091 0.000 0.810 36 A HN 0.250 nan 8.150 nan 0.000 0.448 37 I N -0.698 119.769 120.570 -0.171 0.000 2.286 37 I HA -0.182 3.988 4.170 0.000 0.000 0.245 37 I C 2.247 178.301 176.117 -0.105 0.000 1.104 37 I CA 0.808 62.013 61.300 -0.159 0.000 1.397 37 I CB -0.275 37.576 38.000 -0.249 0.000 1.072 37 I HN 0.260 nan 8.210 nan 0.000 0.417 38 L N 0.467 121.629 121.223 -0.102 0.000 2.131 38 L HA -0.183 4.157 4.340 0.000 0.000 0.210 38 L C 2.611 179.450 176.870 -0.052 0.000 1.092 38 L CA 1.149 55.955 54.840 -0.057 0.000 0.759 38 L CB -0.595 41.438 42.059 -0.043 0.000 0.903 38 L HN 0.195 nan 8.230 nan 0.000 0.435 39 K N 0.328 120.691 120.400 -0.063 0.000 2.032 39 K HA -0.224 4.096 4.320 0.000 0.000 0.209 39 K C 2.183 178.738 176.600 -0.075 0.000 1.048 39 K CA 1.335 57.590 56.287 -0.055 0.000 0.927 39 K CB -0.132 32.338 32.500 -0.049 0.000 0.712 39 K HN 0.037 nan 8.250 nan 0.000 0.441 40 K N 1.065 121.392 120.400 -0.121 0.000 2.057 40 K HA -0.085 4.235 4.320 0.000 0.000 0.207 40 K C 2.006 178.490 176.600 -0.193 0.000 1.049 40 K CA 0.820 56.964 56.287 -0.238 0.000 0.931 40 K CB -0.338 31.885 32.500 -0.462 0.000 0.714 40 K HN -0.102 nan 8.250 nan 0.000 0.440 41 V N 0.673 120.533 119.914 -0.091 0.000 2.287 41 V HA -0.289 3.831 4.120 0.000 0.000 0.248 41 V C 2.254 178.346 176.094 -0.003 0.000 1.053 41 V CA 2.100 64.398 62.300 -0.003 0.000 1.027 41 V CB -0.874 30.965 31.823 0.026 0.000 0.646 41 V HN 0.445 nan 8.190 nan 0.000 0.447 42 A N -0.554 122.256 122.820 -0.017 0.000 1.902 42 A HA -0.282 4.038 4.320 0.000 0.000 0.217 42 A C 2.288 179.865 177.584 -0.011 0.000 1.181 42 A CA 2.046 54.078 52.037 -0.008 0.000 0.623 42 A CB -0.541 18.452 19.000 -0.012 0.000 0.818 42 A HN 0.647 nan 8.150 nan 0.000 0.443 43 E N -0.327 119.855 120.200 -0.031 0.000 2.038 43 E HA -0.242 4.109 4.350 0.000 0.000 0.195 43 E C 1.785 178.374 176.600 -0.018 0.000 1.000 43 E CA 1.466 57.848 56.400 -0.029 0.000 0.803 43 E CB -0.123 29.547 29.700 -0.051 0.000 0.750 43 E HN 0.531 nan 8.360 nan 0.000 0.448 44 E N 0.218 120.405 120.200 -0.022 0.000 2.153 44 E HA -0.161 4.189 4.350 0.000 0.000 0.194 44 E C 1.860 178.470 176.600 0.017 0.000 0.988 44 E CA 0.947 57.350 56.400 0.005 0.000 0.811 44 E CB -0.323 29.410 29.700 0.055 0.000 0.746 44 E HN 0.395 nan 8.360 nan 0.000 0.466 45 A N 1.532 124.368 122.820 0.026 0.000 1.873 45 A HA -0.036 4.285 4.320 0.000 0.000 0.215 45 A C 2.432 180.027 177.584 0.018 0.000 1.186 45 A CA 1.961 54.018 52.037 0.033 0.000 0.616 45 A CB -0.567 18.453 19.000 0.034 0.000 0.823 45 A HN 0.272 nan 8.150 nan 0.000 0.442 46 A N -0.560 122.266 122.820 0.011 0.000 1.930 46 A HA -0.134 4.186 4.320 0.000 0.000 0.217 46 A C 1.951 179.541 177.584 0.010 0.000 1.175 46 A CA 1.858 53.902 52.037 0.011 0.000 0.627 46 A CB -0.452 18.553 19.000 0.009 0.000 0.815 46 A HN 0.597 nan 8.150 nan 0.000 0.443 47 E N -0.893 119.307 120.200 0.001 0.000 2.150 47 E HA -0.097 4.254 4.350 0.000 0.000 0.193 47 E C 1.923 178.497 176.600 -0.044 0.000 0.985 47 E CA 1.420 57.816 56.400 -0.007 0.000 0.814 47 E CB -0.113 29.571 29.700 -0.026 0.000 0.752 47 E HN 0.551 nan 8.360 nan 0.000 0.466 48 T N 0.744 115.273 114.554 -0.041 0.000 2.746 48 T HA -0.098 4.253 4.350 0.000 0.000 0.267 48 T C 0.715 175.409 174.700 -0.011 0.000 1.039 48 T CA 0.348 62.424 62.100 -0.041 0.000 1.142 48 T CB -0.093 68.772 68.868 -0.005 0.000 0.866 48 T HN -0.011 nan 8.240 nan 0.000 0.444 52 S N 0.128 115.841 115.700 0.022 0.000 2.368 52 S HA -0.192 4.279 4.470 0.000 0.000 0.225 52 S C 1.999 176.612 174.600 0.021 0.000 1.030 52 S CA 2.307 60.517 58.200 0.017 0.000 0.999 52 S CB -0.244 62.964 63.200 0.013 0.000 0.844 52 S HN 0.368 nan 8.310 nan 0.000 0.459 53 K N 1.308 121.722 120.400 0.024 0.000 2.057 53 K HA 0.011 4.331 4.320 0.000 0.000 0.207 53 K C 1.357 177.970 176.600 0.021 0.000 1.049 53 K CA 1.600 57.899 56.287 0.021 0.000 0.931 53 K CB -0.398 32.114 32.500 0.021 0.000 0.714 53 K HN 0.334 nan 8.250 nan 0.000 0.440 54 D N -0.051 120.367 120.400 0.029 0.000 2.363 54 D HA -0.024 4.616 4.640 0.000 0.000 0.226 54 D C 0.096 176.410 176.300 0.023 0.000 1.020 54 D CA 0.300 54.315 54.000 0.026 0.000 0.892 54 D CB 0.211 41.032 40.800 0.034 0.000 0.900 54 D HN 0.004 nan 8.370 nan 0.000 0.531 55 K N 0.171 120.585 120.400 0.023 0.000 3.193 55 K HA -0.198 4.122 4.320 0.000 0.000 0.294 55 K C -0.283 176.330 176.600 0.022 0.000 1.185 55 K CA 0.731 57.029 56.287 0.019 0.000 0.866 55 K CB -1.185 31.322 32.500 0.012 0.000 1.227 55 K HN 0.060 nan 8.250 nan 0.000 0.467 56 D N 0.808 121.231 120.400 0.038 0.000 2.545 56 D HA 0.056 4.696 4.640 0.000 0.000 0.227 56 D C 0.677 177.009 176.300 0.054 0.000 1.150 56 D CA 0.176 54.205 54.000 0.048 0.000 1.046 56 D CB 0.257 41.101 40.800 0.074 0.000 1.098 56 D HN 0.229 nan 8.370 nan 0.000 0.502 57 K N 1.146 121.561 120.400 0.026 0.000 2.160 57 K HA -0.187 4.133 4.320 0.000 0.000 0.206 57 K C 1.588 178.195 176.600 0.011 0.000 1.047 57 K CA 0.829 57.123 56.287 0.012 0.000 0.930 57 K CB 0.225 32.726 32.500 0.002 0.000 0.720 57 K HN 0.303 nan 8.250 nan 0.000 0.450 58 L N -0.089 121.150 121.223 0.027 0.000 2.131 58 L HA -0.113 4.227 4.340 0.000 0.000 0.206 58 L C 2.364 179.271 176.870 0.062 0.000 1.087 58 L CA 1.507 56.362 54.840 0.026 0.000 0.767 58 L CB -0.478 41.594 42.059 0.021 0.000 0.917 58 L HN 0.297 nan 8.230 nan 0.000 0.441 59 H N -1.227 117.826 119.070 -0.030 0.000 2.428 59 H HA -0.131 4.425 4.556 0.000 0.000 0.296 59 H C 2.181 177.490 175.328 -0.030 0.000 1.062 59 H CA 1.135 57.166 56.048 -0.029 0.000 1.350 59 H CB 0.422 30.172 29.762 -0.021 0.000 1.403 59 H HN 0.203 nan 8.280 nan 0.000 0.533 60 L N 0.864 122.062 121.223 -0.041 0.000 1.989 60 L HA -0.175 4.165 4.340 0.000 0.000 0.211 60 L C 2.403 179.197 176.870 -0.127 0.000 1.071 60 L CA 1.393 56.174 54.840 -0.099 0.000 0.749 60 L CB -0.886 41.149 42.059 -0.040 0.000 0.890 60 L HN 0.085 nan 8.230 nan 0.000 0.431 61 V N 0.188 120.041 119.914 -0.101 0.000 2.407 61 V HA -0.265 3.855 4.120 0.000 0.000 0.248 61 V C 2.750 178.754 176.094 -0.151 0.000 1.055 61 V CA 1.989 64.209 62.300 -0.133 0.000 1.049 61 V CB -0.820 30.940 31.823 -0.106 0.000 0.662 61 V HN 0.465 nan 8.190 nan 0.000 0.455 62 R N -0.199 120.230 120.500 -0.119 0.000 2.081 62 R HA -0.125 4.215 4.340 0.000 0.000 0.235 62 R C 2.288 178.506 176.300 -0.136 0.000 1.131 62 R CA 1.273 57.309 56.100 -0.106 0.000 0.960 62 R CB -0.308 29.968 30.300 -0.039 0.000 0.856 62 R HN 0.528 nan 8.270 nan 0.000 0.436 63 E N 0.540 120.615 120.200 -0.209 0.000 2.046 63 E HA -0.079 4.271 4.350 0.000 0.000 0.190 63 E C 2.254 178.798 176.600 -0.094 0.000 0.982 63 E CA 0.741 57.035 56.400 -0.177 0.000 0.800 63 E CB -0.390 29.138 29.700 -0.286 0.000 0.756 63 E HN 0.055 nan 8.360 nan 0.000 0.449 64 V N 1.928 121.762 119.914 -0.134 0.000 2.380 64 V HA -0.280 3.840 4.120 0.000 0.000 0.251 64 V C 2.392 178.324 176.094 -0.269 0.000 1.063 64 V CA 1.891 64.101 62.300 -0.150 0.000 1.055 64 V CB -0.834 30.859 31.823 -0.217 0.000 0.657 64 V HN 0.252 nan 8.190 nan 0.000 0.455 65 A N -0.459 122.202 122.820 -0.264 0.000 1.897 65 A HA -0.233 4.087 4.320 0.000 0.000 0.215 65 A C 2.083 179.693 177.584 0.042 0.000 1.181 65 A CA 1.810 53.718 52.037 -0.214 0.000 0.620 65 A CB -0.596 18.294 19.000 -0.183 0.000 0.821 65 A HN 0.514 nan 8.150 nan 0.000 0.443 66 D N -0.627 119.813 120.400 0.066 0.000 2.178 66 D HA -0.116 4.525 4.640 0.000 0.000 0.201 66 D C 1.765 178.310 176.300 0.409 0.000 0.980 66 D CA 0.976 55.114 54.000 0.228 0.000 0.842 66 D CB -0.148 40.750 40.800 0.164 0.000 0.948 66 D HN 0.285 nan 8.370 nan 0.000 0.472 67 L N -0.524 120.869 121.223 0.283 0.000 1.988 67 L HA -0.084 4.256 4.340 0.000 0.000 0.207 67 L C 1.854 178.982 176.870 0.430 0.000 1.071 67 L CA 1.585 56.619 54.840 0.322 0.000 0.744 67 L CB -0.966 41.252 42.059 0.266 0.000 0.893 67 L HN 0.085 nan 8.230 nan 0.000 0.433 68 W N -0.630 120.745 121.300 0.125 0.000 2.321 68 W HA -0.254 4.406 4.660 0.000 0.000 0.306 68 W C 2.633 179.217 176.519 0.109 0.000 1.217 68 W CA 1.548 58.953 57.345 0.100 0.000 1.257 68 W CB -1.465 28.048 29.460 0.089 0.000 1.145 68 W HN 0.285 nan 8.180 nan 0.000 0.509 69 F N 0.515 120.614 119.950 0.248 0.000 2.069 69 F HA -0.272 4.255 4.527 0.000 0.000 0.298 69 F C 2.420 178.203 175.800 -0.027 0.000 1.113 69 F CA 2.510 60.547 58.000 0.061 0.000 1.214 69 F CB -0.951 38.013 39.000 -0.059 0.000 0.978 69 F HN -0.091 nan 8.300 nan 0.000 0.474 70 H N -0.980 118.134 119.070 0.073 0.000 2.457 70 H HA -0.005 4.551 4.556 0.000 0.000 0.294 70 H C 1.372 176.641 175.328 -0.098 0.000 1.064 70 H CA 1.118 57.119 56.048 -0.079 0.000 1.330 70 H CB -0.608 29.198 29.762 0.072 0.000 1.395 70 H HN 0.149 nan 8.280 nan 0.000 0.541 74 L N 0.988 122.206 121.223 -0.009 0.000 1.994 74 L HA -0.025 4.315 4.340 0.000 0.000 0.208 74 L C 2.165 179.144 176.870 0.181 0.000 1.071 74 L CA 2.417 57.301 54.840 0.072 0.000 0.745 74 L CB -0.539 41.564 42.059 0.073 0.000 0.892 74 L HN 0.370 nan 8.230 nan 0.000 0.431 75 L N -1.070 120.237 121.223 0.140 0.000 2.013 75 L HA -0.293 4.047 4.340 0.000 0.000 0.212 75 L C 2.387 179.346 176.870 0.148 0.000 1.073 75 L CA 2.048 56.977 54.840 0.149 0.000 0.753 75 L CB -1.150 40.950 42.059 0.068 0.000 0.890 75 L HN 0.318 nan 8.230 nan 0.000 0.432 76 T N -1.559 113.079 114.554 0.141 0.000 2.788 76 T HA -0.258 4.093 4.350 0.000 0.000 0.268 76 T C 1.656 176.400 174.700 0.073 0.000 1.044 76 T CA 1.336 63.508 62.100 0.120 0.000 1.139 76 T CB -0.346 68.647 68.868 0.207 0.000 0.867 76 T HN 0.355 nan 8.240 nan 0.000 0.454 77 Y N 1.295 121.626 120.300 0.052 0.000 2.274 77 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 77 Y C 1.920 177.682 175.900 -0.230 0.000 1.145 77 Y CA 1.306 59.345 58.100 -0.102 0.000 1.203 77 Y CB -0.113 38.304 38.460 -0.071 0.000 0.984 77 Y HN 0.328 nan 8.280 nan 0.000 0.533 78 H N -0.270 118.856 119.070 0.094 0.000 2.537 78 H HA 0.258 4.814 4.556 0.000 0.000 0.295 78 H C 1.635 176.931 175.328 -0.054 0.000 1.054 78 H CA 0.334 56.379 56.048 -0.006 0.000 1.156 78 H CB -0.319 29.490 29.762 0.078 0.000 1.468 78 H HN 0.483 nan 8.280 nan 0.000 0.551 79 G N 1.220 110.015 108.800 -0.008 0.000 2.225 79 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 79 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 79 G C 0.164 175.070 174.900 0.009 0.000 1.024 79 G CA 0.593 45.677 45.100 -0.028 0.000 0.784 79 G HN 0.328 nan 8.290 nan 0.000 0.507 80 L N -1.593 119.656 121.223 0.044 0.000 2.293 80 L HA 0.969 5.310 4.340 0.000 0.000 0.264 80 L C 0.792 177.680 176.870 0.030 0.000 1.029 80 L CA -1.456 53.406 54.840 0.036 0.000 0.897 80 L CB 1.582 43.673 42.059 0.053 0.000 1.497 80 L HN 0.447 nan 8.230 nan 0.000 0.495 81 R N -1.811 118.702 120.500 0.022 0.000 2.690 81 R HA 0.374 4.715 4.340 0.000 0.000 0.269 81 R C -2.784 173.521 176.300 0.008 0.000 1.037 81 R CA -1.518 54.593 56.100 0.018 0.000 0.877 81 R CB 0.678 30.988 30.300 0.017 0.000 1.255 81 R HN 0.076 nan 8.270 nan 0.000 0.467 82 P HA -0.306 nan 4.420 nan 0.000 0.222 82 P C 0.431 177.725 177.300 -0.010 0.000 1.159 82 P CA 1.996 65.093 63.100 -0.005 0.000 0.920 82 P CB 0.131 31.843 31.700 0.019 0.000 0.793 83 E N -0.888 119.314 120.200 0.005 0.000 2.147 83 E HA -0.214 4.136 4.350 0.000 0.000 0.199 83 E C 1.755 178.356 176.600 0.002 0.000 1.005 83 E CA 1.485 57.889 56.400 0.007 0.000 0.810 83 E CB -0.846 28.863 29.700 0.014 0.000 0.736 83 E HN 0.390 nan 8.360 nan 0.000 0.460 84 D N -0.152 120.246 120.400 -0.003 0.000 2.104 84 D HA -0.139 4.501 4.640 0.000 0.000 0.194 84 D C 2.025 178.314 176.300 -0.019 0.000 0.994 84 D CA 1.256 55.251 54.000 -0.008 0.000 0.830 84 D CB -0.269 40.526 40.800 -0.008 0.000 0.959 84 D HN 0.095 nan 8.370 nan 0.000 0.452 85 V N 1.279 121.171 119.914 -0.036 0.000 2.358 85 V HA -0.132 3.988 4.120 0.000 0.000 0.246 85 V C 1.639 177.696 176.094 -0.061 0.000 1.047 85 V CA 0.704 62.965 62.300 -0.066 0.000 1.035 85 V CB -0.362 31.393 31.823 -0.114 0.000 0.658 85 V HN -0.041 nan 8.190 nan 0.000 0.452 89 L N 0.836 122.067 121.223 0.013 0.000 2.093 89 L HA -0.017 4.324 4.340 0.000 0.000 0.208 89 L C 2.468 179.389 176.870 0.085 0.000 1.085 89 L CA 1.805 56.657 54.840 0.021 0.000 0.755 89 L CB -0.390 41.664 42.059 -0.008 0.000 0.904 89 L HN 0.371 nan 8.230 nan 0.000 0.435 90 H N -0.118 118.941 119.070 -0.018 0.000 2.357 90 H HA -0.181 4.376 4.556 0.000 0.000 0.301 90 H C 2.486 177.809 175.328 -0.009 0.000 1.082 90 H CA 1.199 57.242 56.048 -0.009 0.000 1.342 90 H CB 0.287 30.045 29.762 -0.007 0.000 1.389 90 H HN 0.126 nan 8.280 nan 0.000 0.511 91 R N 0.488 120.962 120.500 -0.045 0.000 2.127 91 R HA -0.139 4.201 4.340 0.000 0.000 0.238 91 R C 2.155 178.421 176.300 -0.057 0.000 1.134 91 R CA 1.364 57.391 56.100 -0.121 0.000 0.975 91 R CB 0.092 30.344 30.300 -0.080 0.000 0.865 91 R HN 0.404 nan 8.270 nan 0.000 0.447 92 R N 0.238 120.733 120.500 -0.009 0.000 2.062 92 R HA -0.006 4.334 4.340 0.000 0.000 0.213 92 R C 0.235 176.547 176.300 0.019 0.000 1.214 92 R CA 0.672 56.772 56.100 0.001 0.000 0.951 92 R CB -0.368 29.936 30.300 0.006 0.000 0.804 92 R HN 0.018 nan 8.270 nan 0.000 0.473 93 E N 0.621 120.845 120.200 0.041 0.000 2.220 93 E HA 0.280 4.630 4.350 0.000 0.000 0.272 93 E C 0.021 176.675 176.600 0.090 0.000 1.099 93 E CA 0.897 57.328 56.400 0.052 0.000 0.907 93 E CB 0.740 30.468 29.700 0.046 0.000 1.022 93 E HN 0.568 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.843 108.800 0.072 0.000 5.446 94 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 94 G CA 0.000 45.159 45.100 0.099 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925