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 1wrl_1_A DATA FIRST_RESID 4 DATA SEQUENCE IYKAAVEQLT EEQKNEFKAA FDIFVLGAED GSISTKELGK VMRMLGQNPT DATA SEQUENCE PEELQEMIDE VDEDGSGTVD FDEFLVMMVR SM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.963 176.117 -0.257 0.000 1.063 4 I CA 0.000 61.136 61.300 -0.273 0.000 1.566 4 I CB 0.000 37.707 38.000 -0.489 0.000 1.214 5 Y N 2.168 122.441 120.300 -0.044 0.000 2.373 5 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 5 Y C 2.170 178.034 175.900 -0.061 0.000 1.129 5 Y CA 0.895 58.961 58.100 -0.058 0.000 1.226 5 Y CB -0.509 37.906 38.460 -0.074 0.000 1.000 5 Y HN 0.109 nan 8.280 nan 0.000 0.549 6 K N 0.456 120.900 120.400 0.072 0.000 2.286 6 K HA -0.151 4.169 4.320 0.000 0.000 0.203 6 K C 2.138 178.743 176.600 0.009 0.000 1.045 6 K CA 1.047 57.348 56.287 0.024 0.000 0.935 6 K CB -0.612 31.891 32.500 0.005 0.000 0.737 6 K HN 0.337 nan 8.250 nan 0.000 0.460 7 A N 0.318 123.139 122.820 0.003 0.000 1.898 7 A HA 0.079 4.399 4.320 0.000 0.000 0.214 7 A C 2.286 179.877 177.584 0.012 0.000 1.183 7 A CA 1.424 53.459 52.037 -0.002 0.000 0.622 7 A CB -0.633 18.355 19.000 -0.020 0.000 0.824 7 A HN 0.256 nan 8.150 nan 0.000 0.444 8 A N -0.578 122.259 122.820 0.029 0.000 2.015 8 A HA 0.079 4.399 4.320 0.000 0.000 0.219 8 A C 2.099 179.692 177.584 0.016 0.000 1.163 8 A CA 1.593 53.650 52.037 0.034 0.000 0.646 8 A CB -0.616 18.422 19.000 0.065 0.000 0.806 8 A HN 0.335 nan 8.150 nan 0.000 0.448 9 V N 0.153 120.068 119.914 0.001 0.000 2.548 9 V HA -0.118 4.002 4.120 0.000 0.000 0.249 9 V C 2.230 178.325 176.094 0.001 0.000 1.055 9 V CA 1.700 63.985 62.300 -0.025 0.000 1.065 9 V CB -0.507 31.280 31.823 -0.059 0.000 0.681 9 V HN 0.483 nan 8.190 nan 0.000 0.462 10 E N -0.216 119.988 120.200 0.007 0.000 2.347 10 E HA -0.118 4.232 4.350 0.000 0.000 0.196 10 E C 2.215 178.829 176.600 0.023 0.000 1.008 10 E CA 0.539 56.947 56.400 0.014 0.000 0.852 10 E CB -0.057 29.648 29.700 0.009 0.000 0.783 10 E HN 0.581 nan 8.360 nan 0.000 0.505 11 Q N 0.020 119.835 119.800 0.025 0.000 2.212 11 Q HA 0.090 4.430 4.340 0.000 0.000 0.199 11 Q C 1.065 177.093 176.000 0.046 0.000 0.950 11 Q CA 0.110 55.931 55.803 0.031 0.000 0.863 11 Q CB -0.010 28.746 28.738 0.029 0.000 0.944 11 Q HN 0.299 nan 8.270 nan 0.000 0.465 12 L N 2.820 124.079 121.223 0.059 0.000 2.559 12 L HA -0.039 4.302 4.340 0.000 0.000 0.282 12 L C 1.021 177.943 176.870 0.085 0.000 1.232 12 L CA 0.063 54.960 54.840 0.095 0.000 0.885 12 L CB -0.133 42.005 42.059 0.131 0.000 1.131 12 L HN 0.155 nan 8.230 nan 0.000 0.498 13 T N -1.333 113.271 114.554 0.083 0.000 2.788 13 T HA 0.055 4.405 4.350 0.000 0.000 0.287 13 T C 0.866 175.613 174.700 0.079 0.000 1.007 13 T CA -0.675 61.463 62.100 0.064 0.000 1.005 13 T CB 1.336 70.231 68.868 0.045 0.000 1.012 13 T HN 0.594 nan 8.240 nan 0.000 0.530 14 E N -0.154 120.084 120.200 0.063 0.000 2.204 14 E HA -0.086 4.264 4.350 0.000 0.000 0.194 14 E C 1.981 178.619 176.600 0.063 0.000 0.989 14 E CA 1.234 57.676 56.400 0.069 0.000 0.824 14 E CB -0.197 29.532 29.700 0.048 0.000 0.756 14 E HN 0.879 nan 8.360 nan 0.000 0.477 15 E N -0.234 119.990 120.200 0.041 0.000 2.107 15 E HA -0.190 4.160 4.350 0.000 0.000 0.191 15 E C 1.852 178.453 176.600 0.002 0.000 0.982 15 E CA 0.874 57.283 56.400 0.016 0.000 0.809 15 E CB 0.058 29.759 29.700 0.001 0.000 0.756 15 E HN 0.344 nan 8.360 nan 0.000 0.459 16 Q N 0.275 120.086 119.800 0.018 0.000 2.119 16 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 16 Q C 2.113 178.166 176.000 0.088 0.000 0.972 16 Q CA 1.216 56.998 55.803 -0.035 0.000 0.847 16 Q CB -0.004 28.775 28.738 0.068 0.000 0.903 16 Q HN 0.147 nan 8.270 nan 0.000 0.433 17 K N 0.841 121.392 120.400 0.252 0.000 2.097 17 K HA -0.106 4.214 4.320 0.000 0.000 0.205 17 K C 1.635 178.458 176.600 0.372 0.000 1.050 17 K CA 1.362 57.908 56.287 0.432 0.000 0.938 17 K CB -0.117 32.584 32.500 0.335 0.000 0.718 17 K HN 0.258 nan 8.250 nan 0.000 0.442 18 N N 0.652 119.450 118.700 0.163 0.000 2.309 18 N HA -0.133 4.607 4.740 0.000 0.000 0.182 18 N C 1.465 176.999 175.510 0.040 0.000 1.018 18 N CA 0.717 53.808 53.050 0.068 0.000 0.876 18 N CB 0.121 38.620 38.487 0.020 0.000 0.972 18 N HN 0.265 nan 8.380 nan 0.000 0.434 19 E N 0.293 120.488 120.200 -0.007 0.000 2.046 19 E HA -0.105 4.245 4.350 0.000 0.000 0.190 19 E C 1.244 177.848 176.600 0.006 0.000 0.982 19 E CA 0.849 57.192 56.400 -0.095 0.000 0.800 19 E CB -0.081 29.461 29.700 -0.265 0.000 0.756 19 E HN 0.319 nan 8.360 nan 0.000 0.449 20 F N 1.559 121.660 119.950 0.251 0.000 2.216 20 F HA -0.124 4.403 4.527 0.000 0.000 0.300 20 F C 2.349 178.414 175.800 0.442 0.000 1.085 20 F CA 0.947 59.212 58.000 0.442 0.000 1.326 20 F CB -0.327 38.997 39.000 0.539 0.000 1.027 20 F HN -0.110 nan 8.300 nan 0.000 0.497 21 K N 0.973 121.641 120.400 0.447 0.000 2.057 21 K HA -0.077 4.243 4.320 0.000 0.000 0.207 21 K C 2.127 178.700 176.600 -0.046 0.000 1.049 21 K CA 1.442 57.696 56.287 -0.056 0.000 0.931 21 K CB -0.742 31.531 32.500 -0.378 0.000 0.714 21 K HN 0.104 nan 8.250 nan 0.000 0.440 22 A N 0.285 123.086 122.820 -0.032 0.000 1.972 22 A HA -0.040 4.280 4.320 0.000 0.000 0.219 22 A C 2.315 179.787 177.584 -0.187 0.000 1.169 22 A CA 1.987 53.967 52.037 -0.095 0.000 0.635 22 A CB -0.879 18.076 19.000 -0.074 0.000 0.810 22 A HN 0.417 nan 8.150 nan 0.000 0.446 23 A N -1.366 121.359 122.820 -0.158 0.000 1.897 23 A HA 0.077 4.397 4.320 0.000 0.000 0.215 23 A C 2.002 179.005 177.584 -0.968 0.000 1.181 23 A CA 1.329 53.058 52.037 -0.513 0.000 0.620 23 A CB -0.654 18.333 19.000 -0.021 0.000 0.821 23 A HN 0.594 nan 8.150 nan 0.000 0.443 24 F N 1.430 121.049 119.950 -0.552 0.000 2.069 24 F HA -0.215 4.312 4.527 0.000 0.000 0.298 24 F C 1.875 177.443 175.800 -0.386 0.000 1.113 24 F CA 2.232 59.914 58.000 -0.531 0.000 1.214 24 F CB -0.183 38.618 39.000 -0.332 0.000 0.978 24 F HN 0.244 nan 8.300 nan 0.000 0.474 25 D N 0.414 120.701 120.400 -0.188 0.000 2.182 25 D HA -0.184 4.456 4.640 0.000 0.000 0.201 25 D C 2.327 178.461 176.300 -0.277 0.000 0.986 25 D CA 1.307 55.188 54.000 -0.198 0.000 0.847 25 D CB -0.165 40.562 40.800 -0.121 0.000 0.942 25 D HN 0.279 nan 8.370 nan 0.000 0.467 26 I N 0.164 120.500 120.570 -0.389 0.000 2.617 26 I HA -0.136 4.035 4.170 0.000 0.000 0.256 26 I C 1.782 177.780 176.117 -0.198 0.000 1.167 26 I CA 0.551 61.666 61.300 -0.308 0.000 1.469 26 I CB -0.868 36.924 38.000 -0.347 0.000 1.098 26 I HN -0.097 nan 8.210 nan 0.000 0.436 27 F N 0.797 120.612 119.950 -0.225 0.000 2.558 27 F HA -0.003 4.524 4.527 0.000 0.000 0.298 27 F C 2.138 177.761 175.800 -0.295 0.000 1.119 27 F CA 0.468 58.321 58.000 -0.244 0.000 1.451 27 F CB -1.149 37.682 39.000 -0.283 0.000 1.091 27 F HN -0.014 nan 8.300 nan 0.000 0.563 28 V N -2.454 117.320 119.914 -0.232 0.000 3.578 28 V HA 0.263 4.383 4.120 0.000 0.000 0.290 28 V C 0.598 176.615 176.094 -0.129 0.000 1.376 28 V CA -0.211 61.950 62.300 -0.231 0.000 1.083 28 V CB -0.866 30.726 31.823 -0.386 0.000 0.911 28 V HN 0.037 nan 8.190 nan 0.000 0.433 29 L N 3.352 124.513 121.223 -0.103 0.000 2.742 29 L HA 0.448 4.788 4.340 0.000 0.000 0.275 29 L C 1.446 178.289 176.870 -0.044 0.000 1.141 29 L CA 1.251 56.051 54.840 -0.067 0.000 0.987 29 L CB -0.471 41.554 42.059 -0.057 0.000 1.319 29 L HN 0.616 nan 8.230 nan 0.000 0.478 30 G N 2.121 110.897 108.800 -0.039 0.000 2.184 30 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 30 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 30 G C 0.330 175.215 174.900 -0.026 0.000 0.995 30 G CA -0.218 44.866 45.100 -0.026 0.000 0.651 30 G HN 0.856 nan 8.290 nan 0.000 0.511 31 A N 0.141 122.939 122.820 -0.037 0.000 2.440 31 A HA 0.661 4.981 4.320 0.000 0.000 0.251 31 A C 1.199 178.774 177.584 -0.014 0.000 1.089 31 A CA 1.256 53.274 52.037 -0.032 0.000 0.779 31 A CB 0.533 19.501 19.000 -0.054 0.000 1.022 31 A HN 0.499 nan 8.150 nan 0.000 0.492 32 E N 1.047 121.244 120.200 -0.005 0.000 2.031 32 E HA -0.197 4.153 4.350 0.000 0.000 0.193 32 E C 0.906 177.512 176.600 0.009 0.000 0.994 32 E CA 2.175 58.576 56.400 0.002 0.000 0.800 32 E CB 0.027 29.730 29.700 0.005 0.000 0.752 32 E HN 0.807 nan 8.360 nan 0.000 0.447 33 D N -1.936 118.475 120.400 0.017 0.000 2.368 33 D HA 0.164 4.804 4.640 0.000 0.000 0.218 33 D C 0.832 177.158 176.300 0.045 0.000 1.112 33 D CA 0.511 54.530 54.000 0.031 0.000 0.834 33 D CB 0.103 40.926 40.800 0.038 0.000 0.953 33 D HN 0.301 nan 8.370 nan 0.000 0.505 34 G N -0.555 108.263 108.800 0.031 0.000 2.176 34 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 34 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 34 G C 0.068 175.024 174.900 0.092 0.000 1.024 34 G CA 0.380 45.507 45.100 0.045 0.000 0.755 34 G HN 0.472 nan 8.290 nan 0.000 0.507 35 S N -1.131 114.607 115.700 0.062 0.000 2.627 35 S HA 0.699 5.169 4.470 0.000 0.000 0.283 35 S C 0.122 174.728 174.600 0.010 0.000 1.127 35 S CA -0.779 57.492 58.200 0.118 0.000 0.863 35 S CB 1.726 65.025 63.200 0.165 0.000 1.121 35 S HN 0.393 nan 8.310 nan 0.000 0.479 36 I N 2.894 123.484 120.570 0.032 0.000 2.396 36 I HA 0.222 4.392 4.170 0.000 0.000 0.289 36 I C 0.754 176.896 176.117 0.042 0.000 1.056 36 I CA 0.074 61.374 61.300 0.001 0.000 1.365 36 I CB 0.600 38.630 38.000 0.050 0.000 1.407 36 I HN 0.661 nan 8.210 nan 0.000 0.509 37 S N 2.516 118.223 115.700 0.013 0.000 2.786 37 S HA 0.311 4.781 4.470 0.000 0.000 0.307 37 S C 1.229 175.832 174.600 0.004 0.000 1.121 37 S CA -0.007 58.203 58.200 0.017 0.000 0.975 37 S CB 1.433 64.639 63.200 0.010 0.000 1.220 37 S HN 0.719 nan 8.310 nan 0.000 0.550 38 T N -1.260 113.295 114.554 0.003 0.000 2.803 38 T HA -0.151 4.199 4.350 0.000 0.000 0.269 38 T C 1.587 176.278 174.700 -0.014 0.000 1.052 38 T CA 1.558 63.655 62.100 -0.006 0.000 1.136 38 T CB -0.630 68.235 68.868 -0.004 0.000 0.864 38 T HN 0.695 nan 8.240 nan 0.000 0.467 39 K N 1.130 121.522 120.400 -0.012 0.000 2.009 39 K HA -0.179 4.141 4.320 0.000 0.000 0.210 39 K C 2.294 178.879 176.600 -0.025 0.000 1.049 39 K CA 1.888 58.165 56.287 -0.016 0.000 0.929 39 K CB -0.122 32.371 32.500 -0.011 0.000 0.714 39 K HN 0.382 nan 8.250 nan 0.000 0.440 40 E N 0.675 120.858 120.200 -0.029 0.000 2.107 40 E HA -0.155 4.196 4.350 0.000 0.000 0.191 40 E C 1.766 178.322 176.600 -0.074 0.000 0.982 40 E CA 0.750 57.125 56.400 -0.041 0.000 0.809 40 E CB -0.159 29.515 29.700 -0.043 0.000 0.756 40 E HN 0.201 nan 8.360 nan 0.000 0.459 41 L N 0.392 121.576 121.223 -0.065 0.000 2.046 41 L HA 0.007 4.348 4.340 0.000 0.000 0.208 41 L C 2.058 178.874 176.870 -0.091 0.000 1.077 41 L CA 2.185 56.972 54.840 -0.088 0.000 0.747 41 L CB -0.917 41.117 42.059 -0.040 0.000 0.896 41 L HN 0.184 nan 8.230 nan 0.000 0.432 42 G N -1.049 107.716 108.800 -0.058 0.000 2.408 42 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 42 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 42 G C 1.705 176.574 174.900 -0.052 0.000 1.150 42 G CA 0.722 45.793 45.100 -0.049 0.000 0.776 42 G HN 0.409 nan 8.290 nan 0.000 0.542 43 K N 0.141 120.510 120.400 -0.051 0.000 2.032 43 K HA -0.087 4.233 4.320 0.000 0.000 0.209 43 K C 2.569 179.136 176.600 -0.055 0.000 1.048 43 K CA 1.550 57.814 56.287 -0.039 0.000 0.927 43 K CB -0.280 32.204 32.500 -0.026 0.000 0.712 43 K HN 0.183 nan 8.250 nan 0.000 0.441 44 V N 1.408 121.253 119.914 -0.115 0.000 2.343 44 V HA -0.279 3.841 4.120 0.000 0.000 0.247 44 V C 2.394 178.409 176.094 -0.132 0.000 1.051 44 V CA 1.958 64.147 62.300 -0.186 0.000 1.036 44 V CB -0.394 31.103 31.823 -0.543 0.000 0.654 44 V HN 0.399 nan 8.190 nan 0.000 0.451 45 M N -0.925 118.604 119.600 -0.119 0.000 2.175 45 M HA -0.100 4.380 4.480 0.000 0.000 0.264 45 M C 2.479 178.754 176.300 -0.041 0.000 1.063 45 M CA 1.504 56.760 55.300 -0.074 0.000 1.119 45 M CB -0.412 32.149 32.600 -0.066 0.000 1.377 45 M HN 0.219 nan 8.290 nan 0.000 0.415 46 R N 0.170 120.648 120.500 -0.036 0.000 2.081 46 R HA -0.125 4.215 4.340 0.000 0.000 0.235 46 R C 2.089 178.382 176.300 -0.011 0.000 1.131 46 R CA 1.442 57.530 56.100 -0.020 0.000 0.960 46 R CB -0.886 29.404 30.300 -0.017 0.000 0.856 46 R HN 0.483 nan 8.270 nan 0.000 0.436 47 M N 0.790 120.384 119.600 -0.009 0.000 2.202 47 M HA -0.108 4.372 4.480 0.000 0.000 0.262 47 M C 1.202 177.509 176.300 0.012 0.000 1.063 47 M CA 1.535 56.839 55.300 0.007 0.000 1.097 47 M CB 0.103 32.716 32.600 0.020 0.000 1.382 47 M HN 0.039 nan 8.290 nan 0.000 0.413 48 L N -0.154 121.071 121.223 0.004 0.000 2.685 48 L HA 0.267 4.608 4.340 0.000 0.000 0.233 48 L C 1.068 177.941 176.870 0.005 0.000 1.173 48 L CA 0.241 55.087 54.840 0.011 0.000 0.961 48 L CB -0.392 41.674 42.059 0.011 0.000 1.217 48 L HN 0.643 nan 8.230 nan 0.000 0.478 49 G N -0.576 108.225 108.800 0.001 0.000 2.143 49 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 49 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 49 G C 0.190 175.087 174.900 -0.004 0.000 0.991 49 G CA -0.132 44.968 45.100 0.000 0.000 0.689 49 G HN 0.337 nan 8.290 nan 0.000 0.522 50 Q N -0.538 119.256 119.800 -0.010 0.000 2.204 50 Q HA 0.606 4.946 4.340 0.000 0.000 0.254 50 Q C -0.018 175.973 176.000 -0.014 0.000 0.981 50 Q CA -0.704 55.091 55.803 -0.013 0.000 0.897 50 Q CB 0.931 29.658 28.738 -0.019 0.000 1.273 50 Q HN 0.311 nan 8.270 nan 0.000 0.464 51 N N 0.969 119.661 118.700 -0.014 0.000 2.679 51 N HA 0.215 4.955 4.740 0.000 0.000 0.302 51 N C -2.473 173.028 175.510 -0.014 0.000 1.941 51 N CA -0.737 52.305 53.050 -0.013 0.000 0.875 51 N CB 0.667 39.148 38.487 -0.009 0.000 1.278 51 N HN 0.295 nan 8.380 nan 0.000 0.490 52 P HA 0.080 nan 4.420 nan 0.000 0.269 52 P C 0.175 177.466 177.300 -0.015 0.000 1.209 52 P CA -0.057 63.032 63.100 -0.018 0.000 0.776 52 P CB 0.778 32.464 31.700 -0.024 0.000 0.876 53 T N -0.869 113.677 114.554 -0.013 0.000 2.816 53 T HA 0.264 4.615 4.350 0.000 0.000 0.282 53 T C -1.853 172.840 174.700 -0.011 0.000 0.993 53 T CA -1.639 60.455 62.100 -0.011 0.000 0.994 53 T CB 0.435 69.298 68.868 -0.009 0.000 1.025 53 T HN 0.122 nan 8.240 nan 0.000 0.529 54 P HA -0.012 nan 4.420 nan 0.000 0.218 54 P C 1.164 178.460 177.300 -0.007 0.000 1.149 54 P CA 0.873 63.968 63.100 -0.008 0.000 0.817 54 P CB 0.056 31.753 31.700 -0.006 0.000 0.785 55 E N -0.239 119.957 120.200 -0.007 0.000 2.106 55 E HA -0.156 4.194 4.350 0.000 0.000 0.192 55 E C 1.821 178.417 176.600 -0.008 0.000 0.984 55 E CA 1.100 57.497 56.400 -0.006 0.000 0.806 55 E CB -0.693 29.004 29.700 -0.005 0.000 0.750 55 E HN 0.436 nan 8.360 nan 0.000 0.458 56 E N 0.153 120.347 120.200 -0.010 0.000 2.158 56 E HA -0.050 4.300 4.350 0.000 0.000 0.191 56 E C 1.961 178.551 176.600 -0.016 0.000 0.982 56 E CA 0.464 56.855 56.400 -0.013 0.000 0.823 56 E CB -0.045 29.646 29.700 -0.015 0.000 0.766 56 E HN 0.220 nan 8.360 nan 0.000 0.468 57 L N 0.792 122.007 121.223 -0.015 0.000 2.093 57 L HA -0.191 4.150 4.340 0.000 0.000 0.208 57 L C 2.454 179.319 176.870 -0.009 0.000 1.085 57 L CA 1.144 55.975 54.840 -0.015 0.000 0.755 57 L CB -0.254 41.796 42.059 -0.015 0.000 0.904 57 L HN 0.128 nan 8.230 nan 0.000 0.435 58 Q N -0.155 119.641 119.800 -0.006 0.000 2.119 58 Q HA -0.195 4.146 4.340 0.000 0.000 0.201 58 Q C 2.074 178.072 176.000 -0.004 0.000 0.972 58 Q CA 1.314 57.116 55.803 -0.002 0.000 0.847 58 Q CB 0.057 28.794 28.738 -0.001 0.000 0.903 58 Q HN 0.522 nan 8.270 nan 0.000 0.433 59 E N 0.312 120.507 120.200 -0.008 0.000 2.051 59 E HA -0.179 4.172 4.350 0.000 0.000 0.192 59 E C 1.971 178.561 176.600 -0.017 0.000 0.991 59 E CA 1.154 57.548 56.400 -0.011 0.000 0.799 59 E CB -0.075 29.617 29.700 -0.013 0.000 0.748 59 E HN 0.359 nan 8.360 nan 0.000 0.449 60 M N 0.397 119.984 119.600 -0.022 0.000 2.108 60 M HA -0.180 4.300 4.480 0.000 0.000 0.261 60 M C 2.176 178.462 176.300 -0.023 0.000 1.066 60 M CA 1.117 56.398 55.300 -0.032 0.000 1.107 60 M CB -0.223 32.357 32.600 -0.033 0.000 1.356 60 M HN 0.138 nan 8.290 nan 0.000 0.406 61 I N 0.242 120.809 120.570 -0.005 0.000 2.163 61 I HA -0.257 3.914 4.170 0.000 0.000 0.240 61 I C 1.977 178.097 176.117 0.005 0.000 1.081 61 I CA 1.776 63.083 61.300 0.012 0.000 1.353 61 I CB -1.455 36.558 38.000 0.022 0.000 1.054 61 I HN 0.309 nan 8.210 nan 0.000 0.407 62 D N 0.959 121.360 120.400 0.002 0.000 2.158 62 D HA -0.230 4.411 4.640 0.000 0.000 0.197 62 D C 2.023 178.321 176.300 -0.004 0.000 0.995 62 D CA 1.230 55.232 54.000 0.002 0.000 0.846 62 D CB 0.100 40.901 40.800 0.002 0.000 0.941 62 D HN 0.341 nan 8.370 nan 0.000 0.456 63 E N -0.756 119.434 120.200 -0.017 0.000 2.219 63 E HA -0.159 4.192 4.350 0.000 0.000 0.198 63 E C 1.730 178.311 176.600 -0.031 0.000 0.998 63 E CA 1.316 57.701 56.400 -0.026 0.000 0.818 63 E CB 0.174 29.842 29.700 -0.052 0.000 0.741 63 E HN 0.446 nan 8.360 nan 0.000 0.477 64 V N -2.592 117.301 119.914 -0.035 0.000 3.346 64 V HA 0.163 4.284 4.120 0.000 0.000 0.309 64 V C 0.255 176.344 176.094 -0.007 0.000 1.457 64 V CA -0.299 61.979 62.300 -0.037 0.000 1.069 64 V CB 0.603 32.378 31.823 -0.080 0.000 0.944 64 V HN -0.112 nan 8.190 nan 0.000 0.449 65 D N 2.429 122.832 120.400 0.006 0.000 2.671 65 D HA 0.108 4.748 4.640 0.000 0.000 0.228 65 D C 1.333 177.644 176.300 0.017 0.000 1.102 65 D CA 0.097 54.108 54.000 0.019 0.000 1.044 65 D CB 0.217 41.030 40.800 0.022 0.000 1.113 65 D HN 0.385 nan 8.370 nan 0.000 0.480 66 E N 0.894 121.102 120.200 0.015 0.000 2.510 66 E HA -0.111 4.239 4.350 0.000 0.000 0.202 66 E C 0.732 177.341 176.600 0.016 0.000 1.072 66 E CA 0.518 56.927 56.400 0.014 0.000 0.883 66 E CB 0.164 29.871 29.700 0.011 0.000 0.818 66 E HN 0.657 nan 8.360 nan 0.000 0.548 67 D N -1.677 118.735 120.400 0.020 0.000 2.500 67 D HA 0.073 4.713 4.640 0.000 0.000 0.217 67 D C 1.059 177.372 176.300 0.021 0.000 1.159 67 D CA 0.324 54.336 54.000 0.021 0.000 0.828 67 D CB -0.071 40.744 40.800 0.025 0.000 1.039 67 D HN 0.026 nan 8.370 nan 0.000 0.512 68 G N 1.476 110.289 108.800 0.021 0.000 2.295 68 G HA2 -0.322 3.638 3.960 0.000 0.000 0.287 68 G HA3 -0.322 3.638 3.960 0.000 0.000 0.287 68 G C 0.854 175.768 174.900 0.023 0.000 1.055 68 G CA 0.864 45.976 45.100 0.020 0.000 0.922 68 G HN 0.632 nan 8.290 nan 0.000 0.503 69 S N -1.379 114.338 115.700 0.029 0.000 2.524 69 S HA 0.418 4.888 4.470 0.000 0.000 0.216 69 S C 2.124 176.743 174.600 0.032 0.000 0.987 69 S CA 1.067 59.287 58.200 0.032 0.000 0.909 69 S CB 0.445 63.670 63.200 0.042 0.000 0.781 69 S HN 2.307 nan 8.310 nan 0.000 0.521 70 G N 1.284 110.102 108.800 0.031 0.000 2.143 70 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 70 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 70 G C 0.169 175.091 174.900 0.037 0.000 0.991 70 G CA 0.600 45.717 45.100 0.028 0.000 0.689 70 G HN 1.466 nan 8.290 nan 0.000 0.522 71 T N -3.783 110.802 114.554 0.051 0.000 2.868 71 T HA 0.660 5.010 4.350 0.000 0.000 0.306 71 T C -0.751 174.011 174.700 0.104 0.000 1.224 71 T CA -0.318 61.825 62.100 0.072 0.000 1.012 71 T CB 2.633 71.544 68.868 0.072 0.000 1.221 71 T HN 0.921 nan 8.240 nan 0.000 0.499 72 V N 3.071 123.077 119.914 0.154 0.000 2.347 72 V HA 0.457 4.578 4.120 0.000 0.000 0.280 72 V C -0.095 176.207 176.094 0.346 0.000 1.021 72 V CA -0.671 61.764 62.300 0.225 0.000 0.847 72 V CB 0.636 32.630 31.823 0.286 0.000 0.990 72 V HN 1.099 nan 8.190 nan 0.000 0.444 73 D N 2.878 123.430 120.400 0.254 0.000 2.387 73 D HA 0.155 4.795 4.640 0.000 0.000 0.251 73 D C 0.964 177.308 176.300 0.074 0.000 1.141 73 D CA -0.725 53.426 54.000 0.252 0.000 0.987 73 D CB 0.712 41.593 40.800 0.135 0.000 1.116 73 D HN 0.234 nan 8.370 nan 0.000 0.491 74 F N 0.498 120.124 119.950 -0.539 0.000 2.120 74 F HA -0.227 4.300 4.527 0.000 0.000 0.300 74 F C 1.577 177.234 175.800 -0.238 0.000 1.095 74 F CA 1.845 59.334 58.000 -0.852 0.000 1.249 74 F CB -0.293 38.162 39.000 -0.909 0.000 0.995 74 F HN 0.330 nan 8.300 nan 0.000 0.480 75 D N 0.099 120.362 120.400 -0.228 0.000 2.123 75 D HA -0.202 4.438 4.640 0.000 0.000 0.196 75 D C 1.993 178.169 176.300 -0.206 0.000 0.992 75 D CA 1.847 55.706 54.000 -0.234 0.000 0.833 75 D CB -0.360 40.392 40.800 -0.080 0.000 0.954 75 D HN 0.536 nan 8.370 nan 0.000 0.455 76 E N -0.148 119.995 120.200 -0.094 0.000 2.208 76 E HA -0.113 4.237 4.350 0.000 0.000 0.193 76 E C 1.841 178.400 176.600 -0.068 0.000 0.988 76 E CA 0.139 56.506 56.400 -0.055 0.000 0.828 76 E CB -0.153 29.559 29.700 0.021 0.000 0.763 76 E HN 0.222 nan 8.360 nan 0.000 0.478 77 F N 1.444 121.275 119.950 -0.198 0.000 2.146 77 F HA -0.105 4.423 4.527 0.001 0.000 0.298 77 F C 1.800 177.400 175.800 -0.334 0.000 1.096 77 F CA 1.136 59.045 58.000 -0.152 0.000 1.275 77 F CB 0.004 39.014 39.000 0.017 0.000 1.008 77 F HN -0.091 nan 8.300 nan 0.000 0.480 78 L N -0.741 120.187 121.223 -0.493 0.000 2.201 78 L HA -0.189 4.151 4.340 0.000 0.000 0.212 78 L C 2.209 178.783 176.870 -0.494 0.000 1.105 78 L CA 0.641 55.117 54.840 -0.605 0.000 0.775 78 L CB -0.625 41.111 42.059 -0.538 0.000 0.913 78 L HN 0.038 nan 8.230 nan 0.000 0.440 79 V N -0.614 119.079 119.914 -0.368 0.000 2.379 79 V HA -0.302 3.818 4.120 0.000 0.000 0.245 79 V C 2.364 178.213 176.094 -0.410 0.000 1.044 79 V CA 1.740 63.858 62.300 -0.305 0.000 1.036 79 V CB -0.346 31.360 31.823 -0.196 0.000 0.664 79 V HN 0.435 nan 8.190 nan 0.000 0.453 80 M N -0.783 118.566 119.600 -0.417 0.000 2.108 80 M HA -0.218 4.262 4.480 0.000 0.000 0.261 80 M C 2.226 178.226 176.300 -0.500 0.000 1.066 80 M CA 1.932 56.978 55.300 -0.423 0.000 1.107 80 M CB -0.110 32.267 32.600 -0.371 0.000 1.356 80 M HN 0.201 nan 8.290 nan 0.000 0.406 81 M N -0.759 118.429 119.600 -0.687 0.000 2.067 81 M HA -0.146 4.334 4.480 0.000 0.000 0.260 81 M C 2.236 178.284 176.300 -0.421 0.000 1.069 81 M CA 1.393 56.305 55.300 -0.647 0.000 1.117 81 M CB -1.487 30.460 32.600 -1.089 0.000 1.334 81 M HN 0.209 nan 8.290 nan 0.000 0.407 82 V N 0.218 119.888 119.914 -0.406 0.000 2.295 82 V HA -0.237 3.884 4.120 0.000 0.000 0.246 82 V C 2.698 178.630 176.094 -0.270 0.000 1.049 82 V CA 1.705 63.856 62.300 -0.250 0.000 1.024 82 V CB -0.663 31.054 31.823 -0.177 0.000 0.648 82 V HN 0.467 nan 8.190 nan 0.000 0.447 83 R N 0.897 121.098 120.500 -0.497 0.000 2.139 83 R HA -0.156 4.184 4.340 0.000 0.000 0.243 83 R C 1.848 177.925 176.300 -0.372 0.000 1.145 83 R CA 1.819 57.451 56.100 -0.779 0.000 0.976 83 R CB -0.455 29.269 30.300 -0.960 0.000 0.866 83 R HN 0.661 nan 8.270 nan 0.000 0.449 84 S N 0.124 115.663 115.700 -0.269 0.000 3.048 84 S HA 0.044 4.515 4.470 0.000 0.000 0.254 84 S C 0.689 175.236 174.600 -0.089 0.000 1.084 84 S CA -0.236 57.868 58.200 -0.159 0.000 1.195 84 S CB -0.387 62.722 63.200 -0.151 0.000 0.870 84 S HN 0.277 nan 8.310 nan 0.000 0.483 85 M N 0.000 119.562 119.600 -0.063 0.000 2.572 85 M HA 0.000 4.480 4.480 0.000 0.000 0.227 85 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 85 M CB 0.000 32.611 32.600 0.018 0.000 1.302 85 M HN 0.000 nan 8.290 nan 0.000 0.411