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 3epv_1_D DATA FIRST_RESID 10 DATA SEQUENCE DLHEILHEAV PLDANEREIL ELKEDAFAQR RREIETRLRA ANGKLADAIA DATA SEQUENCE KNPAWSPEVE AATQEVERAA GDLQRATLVH VFEXRAGLKP EHRPAYDRVL DATA SEQUENCE IDALRRGSQ 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.358 176.300 0.097 0.000 2.045 10 D CA 0.000 54.065 54.000 0.108 0.000 0.868 10 D CB 0.000 40.843 40.800 0.071 0.000 0.688 11 L N 1.077 122.358 121.223 0.096 0.000 2.042 11 L HA -0.100 4.242 4.340 0.003 0.000 0.210 11 L C 2.010 178.923 176.870 0.073 0.000 1.076 11 L CA 2.081 56.953 54.840 0.053 0.000 0.749 11 L CB -0.544 41.538 42.059 0.039 0.000 0.893 11 L HN 0.361 nan 8.230 nan 0.000 0.432 12 H N -0.289 118.812 119.070 0.052 0.000 2.495 12 H HA -0.062 4.495 4.556 0.003 0.000 0.287 12 H C 1.599 177.028 175.328 0.168 0.000 1.033 12 H CA 1.451 57.553 56.048 0.090 0.000 1.307 12 H CB 0.280 30.129 29.762 0.146 0.000 1.401 12 H HN 0.596 nan 8.280 nan 0.000 0.555 13 E N 0.474 120.761 120.200 0.145 0.000 2.112 13 E HA -0.058 4.294 4.350 0.003 0.000 0.190 13 E C 2.467 179.069 176.600 0.004 0.000 0.979 13 E CA 0.609 57.052 56.400 0.072 0.000 0.814 13 E CB 0.196 29.966 29.700 0.118 0.000 0.762 13 E HN 0.482 nan 8.360 nan 0.000 0.460 14 I N 1.409 121.971 120.570 -0.013 0.000 2.208 14 I HA -0.286 3.886 4.170 0.003 0.000 0.245 14 I C 2.454 178.506 176.117 -0.108 0.000 1.097 14 I CA 1.163 62.432 61.300 -0.053 0.000 1.363 14 I CB -0.205 37.761 38.000 -0.058 0.000 1.051 14 I HN 0.068 nan 8.210 nan 0.000 0.413 15 L N -0.587 120.535 121.223 -0.169 0.000 2.093 15 L HA -0.207 4.135 4.340 0.003 0.000 0.208 15 L C 2.678 179.410 176.870 -0.229 0.000 1.085 15 L CA 1.084 55.760 54.840 -0.273 0.000 0.755 15 L CB -0.780 41.047 42.059 -0.387 0.000 0.904 15 L HN 0.338 nan 8.230 nan 0.000 0.435 16 H N 0.109 119.057 119.070 -0.204 0.000 2.389 16 H HA -0.117 4.441 4.556 0.003 0.000 0.299 16 H C 2.026 177.299 175.328 -0.091 0.000 1.081 16 H CA 1.388 57.344 56.048 -0.153 0.000 1.345 16 H CB 0.253 29.890 29.762 -0.208 0.000 1.393 16 H HN 0.447 nan 8.280 nan 0.000 0.520 17 E N 0.087 120.303 120.200 0.028 0.000 2.208 17 E HA -0.031 4.320 4.350 0.003 0.000 0.193 17 E C 1.988 178.575 176.600 -0.021 0.000 0.988 17 E CA 0.609 57.013 56.400 0.006 0.000 0.828 17 E CB 0.197 29.895 29.700 -0.003 0.000 0.763 17 E HN 0.341 nan 8.360 nan 0.000 0.478 18 A N 0.950 123.739 122.820 -0.051 0.000 2.195 18 A HA 0.086 4.408 4.320 0.003 0.000 0.210 18 A C 1.074 178.619 177.584 -0.065 0.000 1.165 18 A CA -0.089 51.908 52.037 -0.067 0.000 0.806 18 A CB 0.048 18.988 19.000 -0.100 0.000 0.847 18 A HN 0.108 nan 8.150 nan 0.000 0.482 19 V N -1.761 118.118 119.914 -0.058 0.000 2.743 19 V HA 0.674 4.796 4.120 0.003 0.000 0.301 19 V C -2.805 173.245 176.094 -0.072 0.000 1.057 19 V CA -2.053 60.213 62.300 -0.056 0.000 1.006 19 V CB 0.904 32.702 31.823 -0.041 0.000 1.024 19 V HN 0.271 nan 8.190 nan 0.000 0.473 20 P HA 0.693 nan 4.420 nan 0.000 0.301 20 P C -0.930 176.160 177.300 -0.350 0.000 1.399 20 P CA -0.679 62.285 63.100 -0.226 0.000 0.950 20 P CB 1.116 32.631 31.700 -0.308 0.000 0.972 21 L N 1.836 122.967 121.223 -0.153 0.000 2.975 21 L HA -0.196 4.146 4.340 0.003 0.000 0.628 21 L C -0.775 176.080 176.870 -0.024 0.000 1.006 21 L CA 0.598 55.414 54.840 -0.041 0.000 1.321 21 L CB -1.218 40.827 42.059 -0.023 0.000 1.705 21 L HN 0.480 nan 8.230 nan 0.000 0.822 22 D N 1.405 121.855 120.400 0.084 0.000 2.340 22 D HA 0.648 5.290 4.640 0.003 0.000 0.243 22 D C 1.070 177.405 176.300 0.059 0.000 0.988 22 D CA -0.156 53.888 54.000 0.074 0.000 0.959 22 D CB 1.257 42.119 40.800 0.103 0.000 1.226 22 D HN 0.322 nan 8.370 nan 0.000 0.509 23 A N 1.124 123.969 122.820 0.042 0.000 1.985 23 A HA -0.386 3.936 4.320 0.003 0.000 0.223 23 A C 1.888 179.493 177.584 0.035 0.000 1.189 23 A CA 2.525 54.582 52.037 0.034 0.000 0.658 23 A CB -1.061 17.956 19.000 0.027 0.000 0.820 23 A HN 0.657 nan 8.150 nan 0.000 0.464 24 N N -0.490 118.231 118.700 0.035 0.000 2.106 24 N HA -0.144 4.598 4.740 0.003 0.000 0.188 24 N C 1.705 177.233 175.510 0.029 0.000 1.029 24 N CA 1.947 55.014 53.050 0.028 0.000 0.848 24 N CB -0.280 38.220 38.487 0.021 0.000 1.007 24 N HN 0.679 nan 8.380 nan 0.000 0.423 25 E N -0.150 120.072 120.200 0.038 0.000 2.047 25 E HA -0.208 4.144 4.350 0.003 0.000 0.191 25 E C 2.038 178.660 176.600 0.036 0.000 0.987 25 E CA 0.828 57.247 56.400 0.032 0.000 0.799 25 E CB -0.177 29.553 29.700 0.050 0.000 0.752 25 E HN 0.380 nan 8.360 nan 0.000 0.449 26 R N 1.616 122.143 120.500 0.044 0.000 2.159 26 R HA -0.204 4.138 4.340 0.003 0.000 0.237 26 R C 2.098 178.436 176.300 0.063 0.000 1.131 26 R CA 1.571 57.705 56.100 0.057 0.000 0.982 26 R CB -0.075 30.256 30.300 0.053 0.000 0.868 26 R HN 0.167 nan 8.270 nan 0.000 0.453 27 E N 0.104 120.333 120.200 0.050 0.000 2.051 27 E HA -0.191 4.161 4.350 0.003 0.000 0.192 27 E C 1.593 178.227 176.600 0.057 0.000 0.991 27 E CA 1.475 57.905 56.400 0.048 0.000 0.799 27 E CB 0.035 29.757 29.700 0.036 0.000 0.748 27 E HN 0.347 nan 8.360 nan 0.000 0.449 28 I N 1.195 121.795 120.570 0.050 0.000 2.233 28 I HA -0.228 3.944 4.170 0.003 0.000 0.243 28 I C 2.285 178.448 176.117 0.075 0.000 1.093 28 I CA 0.807 62.137 61.300 0.050 0.000 1.380 28 I CB -0.588 37.428 38.000 0.026 0.000 1.067 28 I HN 0.175 nan 8.210 nan 0.000 0.413 29 L N 0.071 121.339 121.223 0.075 0.000 2.189 29 L HA -0.214 4.128 4.340 0.003 0.000 0.214 29 L C 1.225 178.229 176.870 0.223 0.000 1.097 29 L CA 1.483 56.393 54.840 0.118 0.000 0.764 29 L CB -0.711 41.395 42.059 0.078 0.000 0.900 29 L HN 0.324 nan 8.230 nan 0.000 0.436 30 E N -0.606 119.700 120.200 0.177 0.000 2.496 30 E HA 0.022 4.374 4.350 0.003 0.000 0.200 30 E C 1.412 178.092 176.600 0.133 0.000 1.016 30 E CA -0.169 56.336 56.400 0.176 0.000 0.962 30 E CB 0.410 30.190 29.700 0.132 0.000 1.071 30 E HN 0.250 nan 8.360 nan 0.000 0.457 31 L N -0.589 120.709 121.223 0.125 0.000 2.356 31 L HA 0.225 4.567 4.340 0.003 0.000 0.193 31 L C 1.063 178.000 176.870 0.111 0.000 1.087 31 L CA 1.379 56.279 54.840 0.099 0.000 0.817 31 L CB -0.368 41.735 42.059 0.073 0.000 1.035 31 L HN -0.087 nan 8.230 nan 0.000 0.482 32 K N 0.574 121.052 120.400 0.131 0.000 2.504 32 K HA -0.027 4.295 4.320 0.003 0.000 0.195 32 K C 1.248 177.990 176.600 0.236 0.000 1.036 32 K CA 0.260 56.640 56.287 0.155 0.000 0.984 32 K CB 0.083 32.674 32.500 0.151 0.000 0.788 32 K HN 0.256 nan 8.250 nan 0.000 0.488 33 E N 1.959 122.327 120.200 0.280 0.000 2.301 33 E HA -0.078 4.274 4.350 0.003 0.000 0.195 33 E C -0.591 176.120 176.600 0.186 0.000 1.171 33 E CA 0.494 57.098 56.400 0.341 0.000 1.142 33 E CB -0.057 29.926 29.700 0.472 0.000 1.218 33 E HN 0.410 nan 8.360 nan 0.000 0.448 34 D N -1.909 118.561 120.400 0.115 0.000 2.567 34 D HA 0.195 4.837 4.640 0.003 0.000 0.268 34 D C 0.365 176.672 176.300 0.011 0.000 1.448 34 D CA 0.194 54.224 54.000 0.051 0.000 0.811 34 D CB -0.464 40.366 40.800 0.050 0.000 1.192 34 D HN 0.158 nan 8.370 nan 0.000 0.488 35 A N 0.144 122.970 122.820 0.010 0.000 6.923 35 A HA -0.129 4.193 4.320 0.003 0.000 0.267 35 A C 1.080 178.675 177.584 0.019 0.000 2.116 35 A CA 0.457 52.517 52.037 0.038 0.000 0.821 35 A CB -1.728 17.325 19.000 0.088 0.000 1.086 35 A HN 0.719 nan 8.150 nan 0.000 0.409 36 F N -0.513 119.339 119.950 -0.163 0.000 2.130 36 F HA -0.387 4.142 4.527 0.003 0.000 0.263 36 F C 2.461 178.105 175.800 -0.261 0.000 1.091 36 F CA 4.626 62.419 58.000 -0.344 0.000 1.478 36 F CB -1.304 37.114 39.000 -0.970 0.000 0.869 36 F HN 1.726 nan 8.300 nan 0.000 0.481 37 A N -0.743 121.899 122.820 -0.298 0.000 1.958 37 A HA -0.368 3.953 4.320 0.003 0.000 0.221 37 A C 2.146 179.566 177.584 -0.273 0.000 1.178 37 A CA 2.369 54.221 52.037 -0.309 0.000 0.642 37 A CB -1.147 17.795 19.000 -0.096 0.000 0.816 37 A HN 0.803 nan 8.150 nan 0.000 0.453 38 Q N -0.938 118.752 119.800 -0.183 0.000 2.020 38 Q HA -0.269 4.073 4.340 0.003 0.000 0.202 38 Q C 2.298 178.186 176.000 -0.187 0.000 0.982 38 Q CA 2.055 57.774 55.803 -0.140 0.000 0.838 38 Q CB -0.181 28.511 28.738 -0.077 0.000 0.899 38 Q HN 0.504 nan 8.270 nan 0.000 0.423 39 R N 0.701 121.067 120.500 -0.224 0.000 2.083 39 R HA -0.156 4.186 4.340 0.003 0.000 0.237 39 R C 2.199 178.310 176.300 -0.315 0.000 1.137 39 R CA 2.209 58.176 56.100 -0.221 0.000 0.951 39 R CB -0.545 29.657 30.300 -0.164 0.000 0.851 39 R HN 0.316 nan 8.270 nan 0.000 0.434 40 R N -0.183 119.981 120.500 -0.560 0.000 2.083 40 R HA -0.138 4.204 4.340 0.003 0.000 0.237 40 R C 2.443 178.581 176.300 -0.271 0.000 1.137 40 R CA 2.093 57.887 56.100 -0.510 0.000 0.951 40 R CB -0.298 29.574 30.300 -0.713 0.000 0.851 40 R HN 0.260 nan 8.270 nan 0.000 0.434 41 R N 0.548 120.909 120.500 -0.233 0.000 2.096 41 R HA -0.131 4.211 4.340 0.003 0.000 0.235 41 R C 1.758 177.993 176.300 -0.108 0.000 1.127 41 R CA 1.890 57.904 56.100 -0.143 0.000 0.968 41 R CB -0.015 30.215 30.300 -0.117 0.000 0.861 41 R HN 0.389 nan 8.270 nan 0.000 0.440 42 E N 0.250 120.383 120.200 -0.111 0.000 2.077 42 E HA -0.211 4.141 4.350 0.003 0.000 0.193 42 E C 2.059 178.618 176.600 -0.069 0.000 0.989 42 E CA 1.558 57.911 56.400 -0.079 0.000 0.800 42 E CB -0.166 29.490 29.700 -0.074 0.000 0.746 42 E HN 0.439 nan 8.360 nan 0.000 0.452 43 I N 1.172 121.692 120.570 -0.084 0.000 2.202 43 I HA -0.237 3.935 4.170 0.003 0.000 0.242 43 I C 2.382 178.468 176.117 -0.051 0.000 1.091 43 I CA 1.160 62.423 61.300 -0.061 0.000 1.368 43 I CB -0.194 37.769 38.000 -0.062 0.000 1.058 43 I HN 0.041 nan 8.210 nan 0.000 0.410 44 E N 0.275 120.436 120.200 -0.064 0.000 2.118 44 E HA -0.213 4.139 4.350 0.003 0.000 0.195 44 E C 2.101 178.676 176.600 -0.041 0.000 0.992 44 E CA 1.872 58.241 56.400 -0.050 0.000 0.804 44 E CB -0.002 29.661 29.700 -0.061 0.000 0.741 44 E HN 0.423 nan 8.360 nan 0.000 0.458 45 T N 0.076 114.602 114.554 -0.046 0.000 2.708 45 T HA -0.120 4.231 4.350 0.003 0.000 0.266 45 T C 1.717 176.398 174.700 -0.031 0.000 1.037 45 T CA 0.947 63.025 62.100 -0.037 0.000 1.146 45 T CB -0.102 68.742 68.868 -0.040 0.000 0.865 45 T HN 0.136 nan 8.240 nan 0.000 0.435 46 R N 0.243 120.724 120.500 -0.030 0.000 2.105 46 R HA -0.028 4.314 4.340 0.003 0.000 0.239 46 R C 2.367 178.654 176.300 -0.022 0.000 1.135 46 R CA 0.978 57.064 56.100 -0.025 0.000 0.967 46 R CB -0.555 29.731 30.300 -0.022 0.000 0.861 46 R HN 0.262 nan 8.270 nan 0.000 0.442 47 L N 1.766 122.976 121.223 -0.021 0.000 2.072 47 L HA -0.155 4.187 4.340 0.003 0.000 0.205 47 L C 2.671 179.530 176.870 -0.018 0.000 1.079 47 L CA 1.530 56.360 54.840 -0.016 0.000 0.752 47 L CB -0.425 41.626 42.059 -0.013 0.000 0.906 47 L HN 0.073 nan 8.230 nan 0.000 0.436 48 R N 0.161 120.648 120.500 -0.021 0.000 2.080 48 R HA -0.175 4.167 4.340 0.003 0.000 0.236 48 R C 2.004 178.290 176.300 -0.023 0.000 1.137 48 R CA 1.764 57.852 56.100 -0.021 0.000 0.943 48 R CB -1.261 29.026 30.300 -0.022 0.000 0.846 48 R HN 0.348 nan 8.270 nan 0.000 0.431 49 A N 1.474 124.279 122.820 -0.024 0.000 1.902 49 A HA -0.033 4.289 4.320 0.003 0.000 0.217 49 A C 2.566 180.133 177.584 -0.029 0.000 1.181 49 A CA 1.901 53.922 52.037 -0.025 0.000 0.623 49 A CB -0.760 18.225 19.000 -0.024 0.000 0.818 49 A HN 0.628 nan 8.150 nan 0.000 0.443 50 A N 0.056 122.859 122.820 -0.028 0.000 1.930 50 A HA -0.183 4.139 4.320 0.003 0.000 0.217 50 A C 1.879 179.440 177.584 -0.040 0.000 1.175 50 A CA 1.639 53.655 52.037 -0.034 0.000 0.627 50 A CB -0.813 18.170 19.000 -0.027 0.000 0.815 50 A HN 0.711 nan 8.150 nan 0.000 0.443 51 N N -0.376 118.305 118.700 -0.031 0.000 2.223 51 N HA -0.080 4.662 4.740 0.003 0.000 0.185 51 N C 1.774 177.263 175.510 -0.035 0.000 1.016 51 N CA 0.808 53.839 53.050 -0.031 0.000 0.863 51 N CB -0.234 38.241 38.487 -0.021 0.000 0.983 51 N HN 0.498 nan 8.380 nan 0.000 0.429 52 G N 1.191 109.972 108.800 -0.032 0.000 2.408 52 G HA2 -0.210 3.751 3.960 0.003 0.000 0.217 52 G HA3 -0.210 3.751 3.960 0.003 0.000 0.217 52 G C 1.468 176.345 174.900 -0.039 0.000 1.150 52 G CA 0.650 45.731 45.100 -0.031 0.000 0.776 52 G HN 0.234 nan 8.290 nan 0.000 0.542 53 K N -0.109 120.264 120.400 -0.045 0.000 2.057 53 K HA 0.127 4.449 4.320 0.003 0.000 0.206 53 K C 2.452 179.008 176.600 -0.072 0.000 1.050 53 K CA 0.550 56.804 56.287 -0.054 0.000 0.935 53 K CB -0.285 32.181 32.500 -0.057 0.000 0.715 53 K HN 0.226 nan 8.250 nan 0.000 0.439 54 L N 0.682 121.857 121.223 -0.080 0.000 1.990 54 L HA -0.272 4.070 4.340 0.003 0.000 0.213 54 L C 2.604 179.427 176.870 -0.078 0.000 1.072 54 L CA 1.459 56.238 54.840 -0.101 0.000 0.755 54 L CB -0.663 41.337 42.059 -0.098 0.000 0.889 54 L HN 0.250 nan 8.230 nan 0.000 0.432 55 A N -0.138 122.650 122.820 -0.054 0.000 1.865 55 A HA -0.275 4.047 4.320 0.003 0.000 0.217 55 A C 1.939 179.499 177.584 -0.040 0.000 1.191 55 A CA 2.240 54.253 52.037 -0.040 0.000 0.623 55 A CB -0.731 18.251 19.000 -0.029 0.000 0.826 55 A HN 0.378 nan 8.150 nan 0.000 0.444 56 D N -0.155 120.220 120.400 -0.041 0.000 2.149 56 D HA -0.070 4.572 4.640 0.003 0.000 0.198 56 D C 2.203 178.477 176.300 -0.043 0.000 0.990 56 D CA 1.583 55.560 54.000 -0.038 0.000 0.839 56 D CB -0.374 40.403 40.800 -0.038 0.000 0.948 56 D HN 0.439 nan 8.370 nan 0.000 0.460 57 A N 0.311 123.095 122.820 -0.059 0.000 1.873 57 A HA -0.109 4.213 4.320 0.003 0.000 0.215 57 A C 2.359 179.907 177.584 -0.059 0.000 1.186 57 A CA 0.894 52.890 52.037 -0.069 0.000 0.616 57 A CB -0.688 18.249 19.000 -0.105 0.000 0.823 57 A HN 0.201 nan 8.150 nan 0.000 0.442 58 I N -0.174 120.360 120.570 -0.060 0.000 2.315 58 I HA -0.249 3.923 4.170 0.003 0.000 0.248 58 I C 2.927 179.029 176.117 -0.025 0.000 1.117 58 I CA 0.905 62.180 61.300 -0.042 0.000 1.404 58 I CB -0.254 37.722 38.000 -0.040 0.000 1.071 58 I HN 0.353 nan 8.210 nan 0.000 0.419 59 A N 0.838 123.643 122.820 -0.025 0.000 1.940 59 A HA -0.242 4.080 4.320 0.003 0.000 0.219 59 A C 2.303 179.878 177.584 -0.016 0.000 1.176 59 A CA 1.792 53.818 52.037 -0.018 0.000 0.631 59 A CB -0.386 18.602 19.000 -0.019 0.000 0.814 59 A HN 0.356 nan 8.150 nan 0.000 0.446 60 K N -1.721 118.667 120.400 -0.020 0.000 2.098 60 K HA -0.006 4.316 4.320 0.003 0.000 0.203 60 K C 0.096 176.688 176.600 -0.014 0.000 1.051 60 K CA 0.992 57.269 56.287 -0.017 0.000 0.957 60 K CB 0.097 32.583 32.500 -0.022 0.000 0.738 60 K HN 0.446 nan 8.250 nan 0.000 0.447 61 N N 0.001 118.690 118.700 -0.017 0.000 2.655 61 N HA 0.120 4.862 4.740 0.003 0.000 0.277 61 N C -3.047 172.457 175.510 -0.010 0.000 1.177 61 N CA -1.772 51.272 53.050 -0.010 0.000 0.882 61 N CB 1.488 39.969 38.487 -0.009 0.000 1.481 61 N HN -0.232 nan 8.380 nan 0.000 0.547 62 P HA 0.369 nan 4.420 nan 0.000 0.252 62 P C -1.171 176.148 177.300 0.032 0.000 1.727 62 P CA -0.017 63.089 63.100 0.010 0.000 1.134 62 P CB 0.069 31.779 31.700 0.016 0.000 1.876 63 A N 2.411 125.251 122.820 0.033 0.000 2.610 63 A HA 0.410 4.732 4.320 0.003 0.000 0.291 63 A C -1.617 176.026 177.584 0.097 0.000 1.086 63 A CA -0.722 51.364 52.037 0.081 0.000 0.677 63 A CB 0.861 19.898 19.000 0.062 0.000 1.278 63 A HN 0.357 nan 8.150 nan 0.000 0.414 64 W N 3.759 125.059 121.300 0.000 0.000 1.664 64 W HA 0.388 5.048 4.660 0.000 0.000 0.428 64 W C 0.364 176.883 176.519 0.000 0.000 0.726 64 W CA 0.349 57.694 57.345 0.001 0.000 1.774 64 W CB 0.396 29.857 29.460 0.001 0.000 1.801 64 W HN 0.821 nan 8.180 nan 0.000 0.243 65 S N 2.601 118.259 115.700 -0.070 0.000 2.634 65 S HA 0.315 4.787 4.470 0.003 0.000 0.261 65 S C -1.530 173.014 174.600 -0.094 0.000 1.271 65 S CA -0.987 57.184 58.200 -0.047 0.000 0.985 65 S CB 1.257 64.415 63.200 -0.071 0.000 0.968 65 S HN 0.138 nan 8.310 nan 0.000 0.568 66 P HA -0.070 nan 4.420 nan 0.000 0.216 66 P C 0.935 178.183 177.300 -0.087 0.000 1.150 66 P CA 1.227 64.307 63.100 -0.034 0.000 0.837 66 P CB -0.024 31.672 31.700 -0.006 0.000 0.786 67 E N -0.712 119.424 120.200 -0.106 0.000 2.047 67 E HA -0.107 4.245 4.350 0.003 0.000 0.191 67 E C 2.035 178.518 176.600 -0.195 0.000 0.987 67 E CA 0.911 57.240 56.400 -0.117 0.000 0.799 67 E CB -1.278 28.364 29.700 -0.098 0.000 0.752 67 E HN 0.002 nan 8.360 nan 0.000 0.449 68 V N 1.130 120.859 119.914 -0.308 0.000 2.407 68 V HA -0.255 3.867 4.120 0.003 0.000 0.248 68 V C 2.315 178.023 176.094 -0.645 0.000 1.055 68 V CA 1.938 63.913 62.300 -0.541 0.000 1.049 68 V CB -0.460 30.881 31.823 -0.802 0.000 0.662 68 V HN 0.223 nan 8.190 nan 0.000 0.455 69 E N 1.114 121.018 120.200 -0.494 0.000 2.038 69 E HA -0.211 4.141 4.350 0.003 0.000 0.195 69 E C 2.143 178.711 176.600 -0.053 0.000 1.000 69 E CA 1.994 58.329 56.400 -0.108 0.000 0.803 69 E CB -0.567 29.201 29.700 0.113 0.000 0.750 69 E HN 0.492 nan 8.360 nan 0.000 0.448 70 A N 0.797 123.572 122.820 -0.075 0.000 1.873 70 A HA 0.011 4.333 4.320 0.003 0.000 0.215 70 A C 2.477 180.029 177.584 -0.054 0.000 1.186 70 A CA 2.176 54.188 52.037 -0.042 0.000 0.616 70 A CB -1.143 17.833 19.000 -0.040 0.000 0.823 70 A HN 0.404 nan 8.150 nan 0.000 0.442 71 A N -0.842 121.920 122.820 -0.097 0.000 1.883 71 A HA -0.145 4.177 4.320 0.003 0.000 0.217 71 A C 2.318 179.862 177.584 -0.067 0.000 1.186 71 A CA 2.485 54.468 52.037 -0.090 0.000 0.624 71 A CB -1.429 17.500 19.000 -0.119 0.000 0.822 71 A HN 0.435 nan 8.150 nan 0.000 0.444 72 T N 0.041 114.542 114.554 -0.088 0.000 2.684 72 T HA -0.202 4.150 4.350 0.003 0.000 0.267 72 T C 2.038 176.761 174.700 0.039 0.000 1.036 72 T CA 1.769 63.863 62.100 -0.009 0.000 1.148 72 T CB -0.320 68.578 68.868 0.050 0.000 0.863 72 T HN 0.623 nan 8.240 nan 0.000 0.436 73 Q N 0.437 120.261 119.800 0.040 0.000 2.181 73 Q HA -0.142 4.200 4.340 0.003 0.000 0.205 73 Q C 2.348 178.362 176.000 0.022 0.000 0.980 73 Q CA 1.210 57.038 55.803 0.041 0.000 0.862 73 Q CB -0.134 28.628 28.738 0.039 0.000 0.905 73 Q HN 0.643 nan 8.270 nan 0.000 0.429 74 E N -0.235 119.968 120.200 0.005 0.000 2.072 74 E HA -0.143 4.209 4.350 0.003 0.000 0.191 74 E C 2.079 178.681 176.600 0.003 0.000 0.985 74 E CA 1.128 57.527 56.400 -0.001 0.000 0.801 74 E CB 0.125 29.817 29.700 -0.014 0.000 0.750 74 E HN 0.122 nan 8.360 nan 0.000 0.452 75 V N 1.587 121.504 119.914 0.005 0.000 2.343 75 V HA -0.258 3.864 4.120 0.003 0.000 0.247 75 V C 2.014 178.122 176.094 0.022 0.000 1.051 75 V CA 1.857 64.163 62.300 0.011 0.000 1.036 75 V CB -0.452 31.378 31.823 0.013 0.000 0.654 75 V HN 0.241 nan 8.190 nan 0.000 0.451 76 E N -0.164 120.055 120.200 0.032 0.000 2.077 76 E HA -0.278 4.073 4.350 0.003 0.000 0.193 76 E C 2.405 179.022 176.600 0.029 0.000 0.989 76 E CA 1.508 57.931 56.400 0.038 0.000 0.800 76 E CB -0.176 29.552 29.700 0.047 0.000 0.746 76 E HN 0.430 nan 8.360 nan 0.000 0.452 77 R N 0.580 121.094 120.500 0.024 0.000 2.075 77 R HA -0.067 4.275 4.340 0.003 0.000 0.232 77 R C 2.207 178.518 176.300 0.017 0.000 1.126 77 R CA 1.280 57.392 56.100 0.020 0.000 0.963 77 R CB -0.200 30.109 30.300 0.015 0.000 0.858 77 R HN 0.138 nan 8.270 nan 0.000 0.435 78 A N 0.423 123.250 122.820 0.012 0.000 1.933 78 A HA -0.075 4.247 4.320 0.003 0.000 0.218 78 A C 2.307 179.900 177.584 0.015 0.000 1.175 78 A CA 1.611 53.652 52.037 0.008 0.000 0.628 78 A CB -0.800 18.200 19.000 -0.001 0.000 0.814 78 A HN 0.514 nan 8.150 nan 0.000 0.444 79 A N -0.465 122.367 122.820 0.021 0.000 1.902 79 A HA 0.141 4.463 4.320 0.003 0.000 0.217 79 A C 2.386 179.991 177.584 0.034 0.000 1.181 79 A CA 1.876 53.929 52.037 0.027 0.000 0.623 79 A CB -1.294 17.723 19.000 0.030 0.000 0.818 79 A HN 0.683 nan 8.150 nan 0.000 0.443 80 G N -0.236 108.584 108.800 0.033 0.000 2.402 80 G HA2 -0.197 3.765 3.960 0.003 0.000 0.216 80 G HA3 -0.197 3.765 3.960 0.003 0.000 0.216 80 G C 1.100 176.024 174.900 0.041 0.000 1.162 80 G CA 1.157 46.279 45.100 0.036 0.000 0.777 80 G HN 0.438 nan 8.290 nan 0.000 0.539 81 D N 0.172 120.593 120.400 0.034 0.000 2.149 81 D HA -0.107 4.535 4.640 0.003 0.000 0.198 81 D C 2.340 178.671 176.300 0.052 0.000 0.990 81 D CA 0.498 54.520 54.000 0.037 0.000 0.839 81 D CB -0.326 40.487 40.800 0.021 0.000 0.948 81 D HN 0.224 nan 8.370 nan 0.000 0.460 82 L N 0.925 122.178 121.223 0.049 0.000 2.046 82 L HA -0.178 4.164 4.340 0.003 0.000 0.208 82 L C 1.982 178.920 176.870 0.112 0.000 1.077 82 L CA 1.679 56.561 54.840 0.069 0.000 0.747 82 L CB -0.600 41.489 42.059 0.050 0.000 0.896 82 L HN -0.091 nan 8.230 nan 0.000 0.432 83 Q N -0.333 119.521 119.800 0.090 0.000 2.050 83 Q HA -0.238 4.104 4.340 0.003 0.000 0.202 83 Q C 2.423 178.490 176.000 0.111 0.000 0.980 83 Q CA 1.925 57.786 55.803 0.097 0.000 0.840 83 Q CB -0.578 28.204 28.738 0.073 0.000 0.898 83 Q HN 0.559 nan 8.270 nan 0.000 0.424 84 R N 0.349 120.907 120.500 0.096 0.000 2.073 84 R HA -0.087 4.255 4.340 0.003 0.000 0.234 84 R C 2.138 178.517 176.300 0.132 0.000 1.134 84 R CA 1.372 57.529 56.100 0.096 0.000 0.952 84 R CB -0.233 30.108 30.300 0.067 0.000 0.850 84 R HN 0.224 nan 8.270 nan 0.000 0.433 85 A N -0.096 122.818 122.820 0.156 0.000 1.933 85 A HA -0.128 4.194 4.320 0.003 0.000 0.218 85 A C 2.153 179.941 177.584 0.341 0.000 1.175 85 A CA 1.988 54.168 52.037 0.238 0.000 0.628 85 A CB -0.790 18.346 19.000 0.226 0.000 0.814 85 A HN 0.469 nan 8.150 nan 0.000 0.444 86 T N 0.289 115.029 114.554 0.309 0.000 2.737 86 T HA -0.055 4.297 4.350 0.003 0.000 0.265 86 T C 1.811 176.575 174.700 0.106 0.000 1.038 86 T CA 1.487 63.699 62.100 0.187 0.000 1.144 86 T CB -0.339 68.653 68.868 0.206 0.000 0.866 86 T HN 0.370 nan 8.240 nan 0.000 0.434 87 L N 0.738 122.055 121.223 0.156 0.000 2.056 87 L HA -0.065 4.276 4.340 0.003 0.000 0.207 87 L C 2.657 179.711 176.870 0.306 0.000 1.078 87 L CA 0.766 55.732 54.840 0.210 0.000 0.749 87 L CB -0.689 41.495 42.059 0.210 0.000 0.901 87 L HN 0.123 nan 8.230 nan 0.000 0.433 88 V N -0.516 119.531 119.914 0.222 0.000 2.324 88 V HA -0.363 3.759 4.120 0.003 0.000 0.250 88 V C 2.497 178.733 176.094 0.236 0.000 1.060 88 V CA 2.282 64.705 62.300 0.205 0.000 1.042 88 V CB -0.849 31.054 31.823 0.133 0.000 0.650 88 V HN 0.522 nan 8.190 nan 0.000 0.450 89 H N 0.105 119.195 119.070 0.033 0.000 2.353 89 H HA -0.128 4.429 4.556 0.003 0.000 0.300 89 H C 2.064 177.378 175.328 -0.022 0.000 1.090 89 H CA 2.109 58.101 56.048 -0.094 0.000 1.327 89 H CB -0.327 29.105 29.762 -0.551 0.000 1.383 89 H HN 0.175 nan 8.280 nan 0.000 0.508 90 V N 0.004 119.891 119.914 -0.045 0.000 2.490 90 V HA -0.226 3.895 4.120 0.003 0.000 0.250 90 V C 2.116 178.190 176.094 -0.034 0.000 1.061 90 V CA 1.858 64.119 62.300 -0.065 0.000 1.064 90 V CB -0.743 31.046 31.823 -0.056 0.000 0.670 90 V HN 0.344 nan 8.190 nan 0.000 0.461 91 F N -0.065 119.879 119.950 -0.010 0.000 2.206 91 F HA 0.004 4.533 4.527 0.003 0.000 0.298 91 F C 1.674 177.433 175.800 -0.068 0.000 1.090 91 F CA 0.625 58.615 58.000 -0.017 0.000 1.323 91 F CB -0.169 38.833 39.000 0.004 0.000 1.028 91 F HN 0.169 nan 8.300 nan 0.000 0.492 95 A N 0.367 123.086 122.820 -0.168 0.000 2.015 95 A HA 0.090 4.412 4.320 0.003 0.000 0.219 95 A C 1.667 179.199 177.584 -0.087 0.000 1.163 95 A CA 1.724 53.710 52.037 -0.084 0.000 0.646 95 A CB -0.444 18.543 19.000 -0.021 0.000 0.806 95 A HN 0.422 nan 8.150 nan 0.000 0.448 96 G N -1.038 107.698 108.800 -0.107 0.000 3.337 96 G HA2 0.438 4.400 3.960 0.003 0.000 0.246 96 G HA3 0.438 4.400 3.960 0.003 0.000 0.246 96 G C 0.278 175.125 174.900 -0.089 0.000 1.131 96 G CA -0.364 44.690 45.100 -0.077 0.000 0.773 96 G HN 0.340 nan 8.290 nan 0.000 0.544 97 L N 0.626 121.767 121.223 -0.136 0.000 2.375 97 L HA 0.351 4.693 4.340 0.003 0.000 0.271 97 L C 0.311 177.127 176.870 -0.090 0.000 1.107 97 L CA -0.819 53.961 54.840 -0.101 0.000 0.806 97 L CB 1.236 43.200 42.059 -0.160 0.000 1.146 97 L HN -0.021 nan 8.230 nan 0.000 0.447 98 K N 2.660 122.995 120.400 -0.109 0.000 2.414 98 K HA 0.026 4.348 4.320 0.003 0.000 0.272 98 K C -1.640 174.876 176.600 -0.139 0.000 0.993 98 K CA -1.108 55.073 56.287 -0.175 0.000 0.964 98 K CB 0.266 32.536 32.500 -0.384 0.000 0.925 98 K HN 0.273 nan 8.250 nan 0.000 0.487 99 P HA -0.244 nan 4.420 nan 0.000 0.217 99 P C 0.379 177.649 177.300 -0.050 0.000 1.158 99 P CA 1.492 64.552 63.100 -0.066 0.000 0.887 99 P CB 0.210 31.876 31.700 -0.057 0.000 0.792 100 E N -2.095 118.051 120.200 -0.090 0.000 2.209 100 E HA -0.202 4.150 4.350 0.003 0.000 0.196 100 E C 1.629 178.292 176.600 0.106 0.000 0.993 100 E CA 1.153 57.536 56.400 -0.030 0.000 0.819 100 E CB -0.715 28.940 29.700 -0.076 0.000 0.745 100 E HN 0.581 nan 8.360 nan 0.000 0.477 101 H N -1.299 117.758 119.070 -0.021 0.000 2.575 101 H HA 0.259 4.817 4.556 0.003 0.000 0.267 101 H C 1.653 176.977 175.328 -0.006 0.000 0.966 101 H CA -0.287 55.752 56.048 -0.016 0.000 1.165 101 H CB 0.484 30.229 29.762 -0.030 0.000 1.433 101 H HN -0.022 nan 8.280 nan 0.000 0.544 102 R N 0.632 121.187 120.500 0.092 0.000 2.075 102 R HA -0.062 4.280 4.340 0.003 0.000 0.232 102 R C -0.778 175.577 176.300 0.090 0.000 1.126 102 R CA 0.976 57.108 56.100 0.054 0.000 0.963 102 R CB -1.023 29.274 30.300 -0.004 0.000 0.858 102 R HN 0.293 nan 8.270 nan 0.000 0.435 103 P HA -0.116 nan 4.420 nan 0.000 0.218 103 P C 0.859 178.183 177.300 0.039 0.000 1.148 103 P CA 1.597 64.723 63.100 0.044 0.000 0.822 103 P CB 0.031 31.748 31.700 0.029 0.000 0.784 104 A N -1.659 121.189 122.820 0.046 0.000 1.897 104 A HA -0.199 4.123 4.320 0.003 0.000 0.215 104 A C 2.246 179.835 177.584 0.008 0.000 1.181 104 A CA 1.153 53.198 52.037 0.013 0.000 0.620 104 A CB -1.807 17.195 19.000 0.002 0.000 0.821 104 A HN 0.127 nan 8.150 nan 0.000 0.443 105 Y N 1.272 121.529 120.300 -0.072 0.000 2.070 105 Y HA -0.289 4.263 4.550 0.003 0.000 0.280 105 Y C 2.015 177.851 175.900 -0.106 0.000 1.148 105 Y CA 2.335 60.374 58.100 -0.101 0.000 1.125 105 Y CB -0.216 38.181 38.460 -0.104 0.000 0.975 105 Y HN 0.352 nan 8.280 nan 0.000 0.492 106 D N -0.228 120.204 120.400 0.054 0.000 2.123 106 D HA -0.212 4.430 4.640 0.003 0.000 0.196 106 D C 2.294 178.539 176.300 -0.091 0.000 0.992 106 D CA 1.390 55.376 54.000 -0.024 0.000 0.833 106 D CB -0.474 40.336 40.800 0.018 0.000 0.954 106 D HN 0.343 nan 8.370 nan 0.000 0.455 107 R N 0.771 121.231 120.500 -0.068 0.000 2.094 107 R HA -0.161 4.181 4.340 0.003 0.000 0.239 107 R C 2.126 178.359 176.300 -0.111 0.000 1.137 107 R CA 1.524 57.580 56.100 -0.073 0.000 0.943 107 R CB -0.481 29.786 30.300 -0.054 0.000 0.850 107 R HN 0.073 nan 8.270 nan 0.000 0.433 108 V N 1.471 121.290 119.914 -0.158 0.000 2.295 108 V HA -0.247 3.875 4.120 0.003 0.000 0.246 108 V C 2.385 178.345 176.094 -0.223 0.000 1.049 108 V CA 1.662 63.849 62.300 -0.188 0.000 1.024 108 V CB -0.619 31.065 31.823 -0.231 0.000 0.648 108 V HN 0.369 nan 8.190 nan 0.000 0.447 109 L N 0.165 121.199 121.223 -0.315 0.000 1.994 109 L HA -0.133 4.209 4.340 0.003 0.000 0.208 109 L C 2.199 178.970 176.870 -0.165 0.000 1.071 109 L CA 1.949 56.619 54.840 -0.285 0.000 0.745 109 L CB -0.569 41.254 42.059 -0.394 0.000 0.892 109 L HN 0.227 nan 8.230 nan 0.000 0.431 110 I N -0.244 120.247 120.570 -0.131 0.000 2.226 110 I HA -0.282 3.889 4.170 0.003 0.000 0.245 110 I C 1.994 178.071 176.117 -0.067 0.000 1.100 110 I CA 1.453 62.704 61.300 -0.082 0.000 1.374 110 I CB -0.597 37.367 38.000 -0.061 0.000 1.057 110 I HN 0.281 nan 8.210 nan 0.000 0.413 111 D N 0.963 121.319 120.400 -0.074 0.000 2.144 111 D HA -0.110 4.532 4.640 0.003 0.000 0.200 111 D C 2.246 178.514 176.300 -0.053 0.000 0.978 111 D CA 1.410 55.376 54.000 -0.057 0.000 0.833 111 D CB -0.151 40.614 40.800 -0.058 0.000 0.961 111 D HN 0.340 nan 8.370 nan 0.000 0.470 112 A N 0.340 123.118 122.820 -0.070 0.000 1.898 112 A HA -0.098 4.224 4.320 0.003 0.000 0.216 112 A C 2.298 179.858 177.584 -0.041 0.000 1.181 112 A CA 0.893 52.895 52.037 -0.060 0.000 0.620 112 A CB -0.691 18.260 19.000 -0.082 0.000 0.819 112 A HN 0.209 nan 8.150 nan 0.000 0.442 113 L N -1.339 119.858 121.223 -0.044 0.000 2.109 113 L HA -0.112 4.230 4.340 0.003 0.000 0.207 113 L C 2.811 179.671 176.870 -0.016 0.000 1.086 113 L CA 1.230 56.055 54.840 -0.024 0.000 0.760 113 L CB -0.411 41.635 42.059 -0.023 0.000 0.910 113 L HN 0.296 nan 8.230 nan 0.000 0.437 114 R N -0.234 120.253 120.500 -0.022 0.000 2.092 114 R HA -0.096 4.246 4.340 0.003 0.000 0.231 114 R C 2.455 178.747 176.300 -0.012 0.000 1.119 114 R CA 1.105 57.196 56.100 -0.015 0.000 0.970 114 R CB -0.199 30.090 30.300 -0.018 0.000 0.864 114 R HN 0.287 nan 8.270 nan 0.000 0.440 115 R N -0.452 120.038 120.500 -0.016 0.000 2.096 115 R HA -0.087 4.255 4.340 0.003 0.000 0.235 115 R C 2.247 178.544 176.300 -0.006 0.000 1.127 115 R CA 1.374 57.467 56.100 -0.011 0.000 0.968 115 R CB -0.451 29.840 30.300 -0.014 0.000 0.861 115 R HN 0.313 nan 8.270 nan 0.000 0.440 116 G N 0.151 108.948 108.800 -0.005 0.000 2.625 116 G HA2 -0.199 3.763 3.960 0.003 0.000 0.214 116 G HA3 -0.199 3.763 3.960 0.003 0.000 0.214 116 G C 1.206 176.109 174.900 0.005 0.000 1.132 116 G CA 0.826 45.928 45.100 0.002 0.000 0.782 116 G HN 0.436 nan 8.290 nan 0.000 0.538 117 S N -1.529 114.173 115.700 0.002 0.000 2.556 117 S HA 0.321 4.793 4.470 0.003 0.000 0.216 117 S C 0.761 175.362 174.600 0.003 0.000 0.970 117 S CA -0.363 57.839 58.200 0.004 0.000 0.912 117 S CB 0.379 63.581 63.200 0.003 0.000 0.790 117 S HN 0.437 nan 8.310 nan 0.000 0.504 118 Q N 0.000 119.801 119.800 0.001 0.000 2.315 118 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 118 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 118 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481