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 2vub_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYXX XXXYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.676 32.600 0.127 0.000 1.302 2 Q N 2.463 122.212 119.800 -0.085 0.000 2.315 2 Q HA 0.152 4.492 4.340 0.000 0.000 0.289 2 Q C -0.583 175.274 176.000 -0.238 0.000 1.044 2 Q CA 1.174 56.789 55.803 -0.314 0.000 0.920 2 Q CB 0.260 28.652 28.738 -0.576 0.000 1.214 2 Q HN 0.636 nan 8.270 nan 0.000 0.392 3 F N 0.355 120.338 119.950 0.054 0.000 2.794 3 F HA -0.247 4.280 4.527 0.000 0.000 0.335 3 F C -0.146 175.646 175.800 -0.012 0.000 0.653 3 F CA 0.846 58.855 58.000 0.016 0.000 1.266 3 F CB -1.542 37.457 39.000 -0.001 0.000 1.666 3 F HN 0.436 nan 8.300 nan 0.000 0.314 4 K N 0.774 121.246 120.400 0.120 0.000 2.118 4 K HA 0.698 5.018 4.320 0.000 0.000 0.267 4 K C -0.237 176.251 176.600 -0.187 0.000 0.991 4 K CA -0.476 55.759 56.287 -0.086 0.000 0.916 4 K CB 1.515 33.911 32.500 -0.173 0.000 1.041 4 K HN 0.049 nan 8.250 nan 0.000 0.455 5 V N 1.345 121.024 119.914 -0.392 0.000 2.427 5 V HA 0.629 4.749 4.120 0.000 0.000 0.286 5 V C -1.187 174.476 176.094 -0.718 0.000 1.034 5 V CA -0.395 61.663 62.300 -0.403 0.000 0.893 5 V CB 0.568 32.186 31.823 -0.343 0.000 0.982 5 V HN 0.601 nan 8.190 nan 0.000 0.452 6 Y N 2.282 122.205 120.300 -0.628 0.000 2.633 6 Y HA 0.824 5.374 4.550 0.000 0.000 0.339 6 Y C 0.863 176.101 175.900 -1.103 0.000 1.045 6 Y CA -0.219 57.446 58.100 -0.726 0.000 1.098 6 Y CB 2.260 40.367 38.460 -0.588 0.000 1.296 6 Y HN 0.939 nan 8.280 nan 0.000 0.494 7 T N -3.165 111.062 114.554 -0.546 0.000 2.870 7 T HA 0.601 4.951 4.350 0.000 0.000 0.277 7 T C -0.998 173.554 174.700 -0.246 0.000 1.000 7 T CA -0.641 61.180 62.100 -0.464 0.000 0.982 7 T CB 0.970 69.686 68.868 -0.252 0.000 1.249 7 T HN 0.407 nan 8.240 nan 0.000 0.589 15 R N 2.101 122.624 120.500 0.037 0.000 2.404 15 R HA 0.662 5.002 4.340 0.000 0.000 0.291 15 R C -1.276 174.934 176.300 -0.149 0.000 1.025 15 R CA -0.785 55.349 56.100 0.057 0.000 0.991 15 R CB 1.105 31.553 30.300 0.246 0.000 1.053 15 R HN 0.192 nan 8.270 nan 0.000 0.479 16 L N 3.780 124.858 121.223 -0.241 0.000 2.334 16 L HA 0.613 4.953 4.340 0.000 0.000 0.273 16 L C -0.815 175.945 176.870 -0.183 0.000 1.013 16 L CA -0.533 54.026 54.840 -0.468 0.000 0.816 16 L CB 1.314 42.924 42.059 -0.749 0.000 1.278 16 L HN 0.564 nan 8.230 nan 0.000 0.431 17 F N 0.374 120.214 119.950 -0.183 0.000 2.665 17 F HA 0.750 5.277 4.527 0.000 0.000 0.308 17 F C -1.221 174.539 175.800 -0.066 0.000 1.112 17 F CA -1.362 56.577 58.000 -0.101 0.000 0.972 17 F CB 0.751 39.696 39.000 -0.091 0.000 1.295 17 F HN 0.044 nan 8.300 nan 0.000 0.440 18 V N 1.970 122.032 119.914 0.246 0.000 2.427 18 V HA 0.291 4.411 4.120 0.000 0.000 0.286 18 V C -0.572 175.672 176.094 0.250 0.000 1.034 18 V CA -0.427 61.989 62.300 0.193 0.000 0.893 18 V CB 1.288 33.187 31.823 0.127 0.000 0.982 18 V HN 0.812 nan 8.190 nan 0.000 0.452 19 D N 3.722 124.281 120.400 0.266 0.000 2.343 19 D HA 0.179 4.819 4.640 0.000 0.000 0.255 19 D C 0.610 176.924 176.300 0.024 0.000 1.187 19 D CA -0.046 54.046 54.000 0.154 0.000 0.875 19 D CB 1.737 42.655 40.800 0.197 0.000 1.136 19 D HN 0.429 nan 8.370 nan 0.000 0.469 20 V N 1.461 121.364 119.914 -0.018 0.000 3.380 20 V HA 0.267 4.387 4.120 0.000 0.000 0.307 20 V C 0.581 176.598 176.094 -0.129 0.000 1.434 20 V CA -0.524 61.728 62.300 -0.080 0.000 1.075 20 V CB -0.597 31.253 31.823 0.045 0.000 0.954 20 V HN 0.482 nan 8.190 nan 0.000 0.444 21 Q N 1.305 121.036 119.800 -0.115 0.000 2.299 21 Q HA 0.423 4.763 4.340 0.000 0.000 0.246 21 Q C 0.426 176.342 176.000 -0.140 0.000 0.935 21 Q CA -0.013 55.729 55.803 -0.102 0.000 0.887 21 Q CB 1.372 30.062 28.738 -0.080 0.000 1.223 21 Q HN 0.585 nan 8.270 nan 0.000 0.439 22 S N 1.789 117.425 115.700 -0.106 0.000 2.568 22 S HA -0.035 4.435 4.470 0.000 0.000 0.282 22 S C 0.227 174.775 174.600 -0.086 0.000 1.338 22 S CA -0.357 57.783 58.200 -0.101 0.000 1.045 22 S CB 0.389 63.553 63.200 -0.059 0.000 0.873 22 S HN 0.707 nan 8.310 nan 0.000 0.516 23 D N 3.102 123.454 120.400 -0.080 0.000 2.363 23 D HA 0.029 4.669 4.640 0.000 0.000 0.220 23 D C 1.295 177.572 176.300 -0.037 0.000 0.994 23 D CA 0.497 54.464 54.000 -0.055 0.000 0.890 23 D CB 0.017 40.792 40.800 -0.042 0.000 0.906 23 D HN 0.443 nan 8.370 nan 0.000 0.530 24 I N 0.644 121.192 120.570 -0.035 0.000 2.876 24 I HA -0.075 4.095 4.170 0.000 0.000 0.264 24 I C 0.680 176.780 176.117 -0.029 0.000 1.204 24 I CA 0.295 61.579 61.300 -0.026 0.000 1.485 24 I CB 0.225 38.213 38.000 -0.020 0.000 1.103 24 I HN -0.112 nan 8.210 nan 0.000 0.446 25 I N 1.115 121.663 120.570 -0.036 0.000 2.243 25 I HA 0.038 4.208 4.170 0.000 0.000 0.297 25 I C 0.974 177.068 176.117 -0.039 0.000 1.161 25 I CA 0.455 61.733 61.300 -0.036 0.000 1.298 25 I CB -0.283 37.692 38.000 -0.042 0.000 1.475 25 I HN 0.130 nan 8.210 nan 0.000 0.561 26 D N 2.744 123.125 120.400 -0.032 0.000 2.323 26 D HA -0.076 4.564 4.640 0.000 0.000 0.218 26 D C 1.783 178.064 176.300 -0.031 0.000 0.973 26 D CA 0.808 54.789 54.000 -0.032 0.000 0.890 26 D CB 0.734 41.519 40.800 -0.025 0.000 1.011 26 D HN 0.358 nan 8.370 nan 0.000 0.499 27 T N 0.761 115.298 114.554 -0.028 0.000 2.821 27 T HA 0.024 4.374 4.350 0.000 0.000 0.267 27 T C -1.521 173.161 174.700 -0.029 0.000 1.046 27 T CA 0.322 62.407 62.100 -0.025 0.000 1.139 27 T CB -0.886 67.970 68.868 -0.021 0.000 0.871 27 T HN 0.219 nan 8.240 nan 0.000 0.454 28 P HA 0.227 nan 4.420 nan 0.000 0.265 28 P C 0.724 178.000 177.300 -0.040 0.000 1.193 28 P CA 0.123 63.202 63.100 -0.035 0.000 0.765 28 P CB 0.378 32.055 31.700 -0.038 0.000 0.823 29 G N 2.708 111.486 108.800 -0.037 0.000 3.210 29 G HA2 0.030 3.990 3.960 0.000 0.000 0.220 29 G HA3 0.030 3.990 3.960 0.000 0.000 0.220 29 G C 0.355 175.225 174.900 -0.051 0.000 1.200 29 G CA -0.101 44.974 45.100 -0.040 0.000 0.834 29 G HN 0.395 nan 8.290 nan 0.000 0.524 30 R N -0.321 120.144 120.500 -0.058 0.000 2.725 30 R HA 0.541 4.881 4.340 0.000 0.000 0.277 30 R C -0.883 175.365 176.300 -0.087 0.000 0.987 30 R CA -0.969 55.087 56.100 -0.074 0.000 0.901 30 R CB 1.869 32.132 30.300 -0.062 0.000 1.207 30 R HN -0.035 nan 8.270 nan 0.000 0.463 31 R N 1.951 122.381 120.500 -0.117 0.000 2.562 31 R HA 0.425 4.765 4.340 0.000 0.000 0.298 31 R C -0.363 175.861 176.300 -0.125 0.000 0.961 31 R CA -1.058 54.970 56.100 -0.120 0.000 0.881 31 R CB 1.475 31.686 30.300 -0.147 0.000 1.159 31 R HN 0.404 nan 8.270 nan 0.000 0.450 32 M N 3.102 122.649 119.600 -0.090 0.000 2.146 32 M HA 0.192 4.672 4.480 0.000 0.000 0.352 32 M C 0.096 176.353 176.300 -0.070 0.000 1.343 32 M CA -0.393 54.866 55.300 -0.069 0.000 1.115 32 M CB 0.623 33.205 32.600 -0.031 0.000 1.657 32 M HN 0.421 nan 8.290 nan 0.000 0.471 33 V N 2.833 122.690 119.914 -0.095 0.000 2.962 33 V HA 0.733 4.853 4.120 0.000 0.000 0.313 33 V C -0.720 175.368 176.094 -0.009 0.000 1.099 33 V CA -0.926 61.332 62.300 -0.069 0.000 0.971 33 V CB 2.670 34.317 31.823 -0.293 0.000 1.028 33 V HN 0.694 nan 8.190 nan 0.000 0.430 34 I N 4.181 124.793 120.570 0.070 0.000 2.382 34 I HA 0.469 4.639 4.170 0.000 0.000 0.286 34 I C -2.428 173.771 176.117 0.137 0.000 1.002 34 I CA -2.106 59.243 61.300 0.083 0.000 1.135 34 I CB 2.664 40.712 38.000 0.079 0.000 1.288 34 I HN 0.526 nan 8.210 nan 0.000 0.448 35 P HA 0.203 nan 4.420 nan 0.000 0.271 35 P C -0.932 176.461 177.300 0.156 0.000 1.218 35 P CA -0.123 63.086 63.100 0.181 0.000 0.780 35 P CB 1.118 32.919 31.700 0.168 0.000 0.901 36 L N 1.605 122.910 121.223 0.136 0.000 2.334 36 L HA 0.735 5.075 4.340 0.000 0.000 0.275 36 L C 0.497 177.552 176.870 0.309 0.000 1.036 36 L CA -0.795 54.147 54.840 0.170 0.000 0.807 36 L CB 1.630 43.681 42.059 -0.014 0.000 1.231 36 L HN 0.416 nan 8.230 nan 0.000 0.438 37 A N 1.350 124.406 122.820 0.392 0.000 2.454 37 A HA 0.562 4.883 4.320 0.000 0.000 0.302 37 A C -0.488 177.250 177.584 0.257 0.000 1.079 37 A CA -0.506 51.730 52.037 0.331 0.000 0.731 37 A CB 1.844 20.936 19.000 0.153 0.000 1.299 37 A HN 0.554 nan 8.150 nan 0.000 0.413 38 S N 0.685 116.372 115.700 -0.023 0.000 2.544 38 S HA 0.301 4.771 4.470 0.000 0.000 0.290 38 S C 1.496 175.952 174.600 -0.241 0.000 1.276 38 S CA 0.182 58.125 58.200 -0.428 0.000 1.075 38 S CB 0.383 63.353 63.200 -0.383 0.000 0.849 38 S HN 1.682 nan 8.310 nan 0.000 0.494 39 A N 5.961 128.606 122.820 -0.292 0.000 2.024 39 A HA -0.150 4.170 4.320 0.000 0.000 0.220 39 A C 2.108 179.611 177.584 -0.134 0.000 1.164 39 A CA 1.640 53.578 52.037 -0.165 0.000 0.643 39 A CB -0.524 18.375 19.000 -0.170 0.000 0.806 39 A HN 1.004 nan 8.150 nan 0.000 0.451 40 R N -1.093 119.312 120.500 -0.159 0.000 2.189 40 R HA -0.006 4.334 4.340 0.000 0.000 0.223 40 R C 1.057 177.304 176.300 -0.089 0.000 1.092 40 R CA 1.138 57.170 56.100 -0.113 0.000 0.989 40 R CB -0.532 29.698 30.300 -0.117 0.000 0.876 40 R HN 0.321 nan 8.270 nan 0.000 0.457 41 L N 0.630 121.798 121.223 -0.093 0.000 2.478 41 L HA 0.173 4.513 4.340 0.000 0.000 0.223 41 L C 0.109 176.936 176.870 -0.071 0.000 1.140 41 L CA 0.872 55.670 54.840 -0.070 0.000 0.842 41 L CB -0.457 41.568 42.059 -0.058 0.000 0.953 41 L HN 0.127 nan 8.230 nan 0.000 0.452 42 L N -1.803 119.372 121.223 -0.080 0.000 2.362 42 L HA 0.402 4.742 4.340 0.000 0.000 0.271 42 L C 0.568 177.395 176.870 -0.071 0.000 1.002 42 L CA -0.268 54.518 54.840 -0.090 0.000 0.818 42 L CB 1.730 43.716 42.059 -0.121 0.000 1.298 42 L HN -0.024 nan 8.230 nan 0.000 0.420 43 S N -0.267 115.394 115.700 -0.064 0.000 2.624 43 S HA 0.187 4.657 4.470 0.000 0.000 0.263 43 S C 0.512 175.090 174.600 -0.037 0.000 1.287 43 S CA -0.553 57.620 58.200 -0.045 0.000 0.990 43 S CB 0.643 63.820 63.200 -0.038 0.000 0.950 43 S HN 0.626 nan 8.310 nan 0.000 0.561 44 D N 0.580 120.967 120.400 -0.023 0.000 2.350 44 D HA -0.015 4.625 4.640 0.000 0.000 0.216 44 D C 1.164 177.462 176.300 -0.004 0.000 0.968 44 D CA 0.824 54.818 54.000 -0.010 0.000 0.894 44 D CB -0.110 40.688 40.800 -0.004 0.000 0.909 44 D HN 0.496 nan 8.370 nan 0.000 0.520 45 K N 0.112 120.506 120.400 -0.011 0.000 2.439 45 K HA 0.036 4.357 4.320 0.000 0.000 0.197 45 K C 0.401 177.001 176.600 -0.001 0.000 1.041 45 K CA 0.050 56.334 56.287 -0.005 0.000 0.970 45 K CB 0.289 32.783 32.500 -0.010 0.000 0.773 45 K HN -0.064 nan 8.250 nan 0.000 0.479 46 V N 1.652 121.558 119.914 -0.013 0.000 2.455 46 V HA 0.025 4.145 4.120 0.000 0.000 0.273 46 V C 0.373 176.503 176.094 0.060 0.000 1.045 46 V CA -0.572 61.721 62.300 -0.011 0.000 0.976 46 V CB 1.228 32.985 31.823 -0.110 0.000 0.993 46 V HN 0.147 nan 8.190 nan 0.000 0.475 47 S N 4.665 120.437 115.700 0.120 0.000 2.784 47 S HA -0.017 4.453 4.470 0.000 0.000 0.322 47 S C 1.344 176.041 174.600 0.162 0.000 1.234 47 S CA 0.126 58.406 58.200 0.134 0.000 1.064 47 S CB -0.057 63.220 63.200 0.129 0.000 0.787 47 S HN 0.704 nan 8.310 nan 0.000 0.506 48 R N 3.018 123.574 120.500 0.093 0.000 2.275 48 R HA 0.049 4.389 4.340 0.000 0.000 0.199 48 R C 1.916 178.245 176.300 0.049 0.000 0.989 48 R CA 0.740 56.888 56.100 0.081 0.000 1.016 48 R CB 0.120 30.453 30.300 0.055 0.000 0.918 48 R HN 0.719 nan 8.270 nan 0.000 0.473 49 E N 0.359 120.577 120.200 0.031 0.000 2.046 49 E HA -0.167 4.183 4.350 0.000 0.000 0.190 49 E C 1.581 178.146 176.600 -0.059 0.000 0.982 49 E CA 0.864 57.260 56.400 -0.006 0.000 0.800 49 E CB 0.061 29.758 29.700 -0.006 0.000 0.756 49 E HN 0.082 nan 8.360 nan 0.000 0.449 50 L N -0.305 120.857 121.223 -0.102 0.000 2.162 50 L HA -0.026 4.314 4.340 0.000 0.000 0.205 50 L C 0.169 176.742 176.870 -0.494 0.000 1.086 50 L CA 1.375 56.015 54.840 -0.333 0.000 0.778 50 L CB 0.225 42.018 42.059 -0.443 0.000 0.928 50 L HN 0.028 nan 8.230 nan 0.000 0.446 51 Y N 0.300 120.592 120.300 -0.013 0.000 2.837 51 Y HA 0.445 4.995 4.550 0.000 0.000 0.356 51 Y C -2.198 173.704 175.900 0.003 0.000 1.035 51 Y CA -3.195 54.903 58.100 -0.004 0.000 1.165 51 Y CB -0.156 38.303 38.460 -0.003 0.000 1.147 51 Y HN 0.066 nan 8.280 nan 0.000 0.628 52 P HA -0.016 nan 4.420 nan 0.000 0.267 52 P C -0.438 176.906 177.300 0.073 0.000 1.200 52 P CA 0.062 63.199 63.100 0.061 0.000 0.772 52 P CB 0.997 32.709 31.700 0.021 0.000 0.855 53 V N 3.856 123.800 119.914 0.049 0.000 2.398 53 V HA 0.384 4.504 4.120 0.000 0.000 0.286 53 V C 0.488 176.578 176.094 -0.006 0.000 1.026 53 V CA -0.382 61.928 62.300 0.016 0.000 0.868 53 V CB 1.359 33.179 31.823 -0.006 0.000 0.982 53 V HN 0.398 nan 8.190 nan 0.000 0.443 54 V N 2.177 122.080 119.914 -0.019 0.000 3.046 54 V HA 0.729 4.849 4.120 0.000 0.000 0.316 54 V C -0.947 175.096 176.094 -0.085 0.000 1.104 54 V CA -0.836 61.473 62.300 0.015 0.000 1.006 54 V CB 2.130 33.986 31.823 0.055 0.000 1.058 54 V HN 0.856 nan 8.190 nan 0.000 0.440 55 H N 1.785 120.975 119.070 0.198 0.000 2.489 55 H HA 0.763 5.319 4.556 0.000 0.000 0.343 55 H C -0.752 174.703 175.328 0.211 0.000 1.086 55 H CA -0.448 55.736 56.048 0.227 0.000 1.198 55 H CB 1.801 31.653 29.762 0.150 0.000 1.490 55 H HN 0.709 nan 8.280 nan 0.000 0.504 56 I N 3.608 124.400 120.570 0.370 0.000 2.493 56 I HA 0.398 4.568 4.170 0.000 0.000 0.279 56 I C 0.759 177.039 176.117 0.273 0.000 1.045 56 I CA -0.113 61.323 61.300 0.226 0.000 1.106 56 I CB 1.009 39.032 38.000 0.037 0.000 1.216 56 I HN 0.962 nan 8.210 nan 0.000 0.459 57 G N 5.393 114.305 108.800 0.187 0.000 2.527 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.262 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.262 57 G C 0.094 175.089 174.900 0.158 0.000 1.153 57 G CA 0.501 45.692 45.100 0.152 0.000 0.954 57 G HN 0.558 nan 8.290 nan 0.000 0.552 58 D N 1.696 122.188 120.400 0.152 0.000 2.407 58 D HA 0.310 4.950 4.640 0.000 0.000 0.208 58 D C 0.909 177.309 176.300 0.166 0.000 1.083 58 D CA 0.390 54.467 54.000 0.128 0.000 0.844 58 D CB 0.488 41.332 40.800 0.073 0.000 0.967 58 D HN 0.527 nan 8.370 nan 0.000 0.506 59 E N 0.119 120.437 120.200 0.197 0.000 2.283 59 E HA 0.488 4.838 4.350 0.000 0.000 0.267 59 E C -0.476 176.167 176.600 0.071 0.000 1.045 59 E CA -0.343 56.111 56.400 0.091 0.000 0.884 59 E CB 1.451 31.165 29.700 0.023 0.000 1.106 59 E HN -0.115 nan 8.360 nan 0.000 0.408 60 S N 0.922 116.486 115.700 -0.227 0.000 2.472 60 S HA 0.478 4.949 4.470 0.000 0.000 0.303 60 S C -1.335 172.944 174.600 -0.535 0.000 1.099 60 S CA -0.751 57.236 58.200 -0.354 0.000 1.077 60 S CB 0.524 63.557 63.200 -0.277 0.000 1.031 60 S HN 0.319 nan 8.310 nan 0.000 0.487 61 W N 1.344 122.548 121.300 -0.160 0.000 2.936 61 W HA 0.567 5.227 4.660 0.000 0.000 0.338 61 W C -0.012 176.468 176.519 -0.064 0.000 1.121 61 W CA -0.874 56.426 57.345 -0.074 0.000 1.209 61 W CB 0.952 30.386 29.460 -0.043 0.000 1.420 61 W HN 0.222 nan 8.180 nan 0.000 0.516 62 R N 2.281 122.903 120.500 0.205 0.000 2.460 62 R HA 0.521 4.861 4.340 0.000 0.000 0.303 62 R C -0.401 176.016 176.300 0.195 0.000 0.968 62 R CA -0.935 55.254 56.100 0.149 0.000 0.889 62 R CB 1.580 31.931 30.300 0.085 0.000 1.123 62 R HN 0.522 nan 8.270 nan 0.000 0.455 63 M N 3.942 123.649 119.600 0.178 0.000 2.105 63 M HA 0.247 4.727 4.480 0.000 0.000 0.350 63 M C 0.094 176.533 176.300 0.232 0.000 1.308 63 M CA -0.305 55.093 55.300 0.163 0.000 1.108 63 M CB 0.910 33.572 32.600 0.103 0.000 1.622 63 M HN 0.108 nan 8.290 nan 0.000 0.468 64 M N 3.150 122.881 119.600 0.218 0.000 3.436 64 M HA 0.113 4.594 4.480 0.000 0.000 0.240 64 M C 1.178 177.581 176.300 0.172 0.000 1.469 64 M CA 0.209 55.675 55.300 0.276 0.000 1.622 64 M CB -1.319 31.391 32.600 0.184 0.000 1.098 64 M HN 0.624 nan 8.290 nan 0.000 0.568 65 T N 0.641 115.236 114.554 0.068 0.000 2.685 65 T HA -0.157 4.193 4.350 0.000 0.000 0.268 65 T C 1.711 176.345 174.700 -0.109 0.000 1.034 65 T CA 2.457 64.496 62.100 -0.102 0.000 1.149 65 T CB -0.225 68.463 68.868 -0.299 0.000 0.860 65 T HN 0.706 nan 8.240 nan 0.000 0.449 66 T N -0.261 114.257 114.554 -0.061 0.000 3.163 66 T HA -0.006 4.344 4.350 0.000 0.000 0.260 66 T C 0.869 175.570 174.700 0.002 0.000 1.156 66 T CA 0.605 62.677 62.100 -0.046 0.000 1.072 66 T CB -0.047 68.839 68.868 0.031 0.000 0.937 66 T HN 0.249 nan 8.240 nan 0.000 0.528 67 D N 0.648 121.071 120.400 0.038 0.000 2.501 67 D HA 0.230 4.870 4.640 0.000 0.000 0.226 67 D C 0.381 176.695 176.300 0.023 0.000 1.198 67 D CA -0.208 53.815 54.000 0.038 0.000 0.830 67 D CB 0.120 40.960 40.800 0.066 0.000 1.014 67 D HN 0.472 nan 8.370 nan 0.000 0.496 68 M N 1.485 121.086 119.600 0.001 0.000 2.245 68 M HA 0.185 4.665 4.480 0.000 0.000 0.335 68 M C -0.589 175.710 176.300 -0.002 0.000 1.155 68 M CA 0.604 55.905 55.300 0.002 0.000 1.055 68 M CB 0.431 33.029 32.600 -0.003 0.000 1.670 68 M HN 0.035 nan 8.290 nan 0.000 0.447 69 A N 3.140 125.948 122.820 -0.020 0.000 2.606 69 A HA 0.629 4.949 4.320 0.000 0.000 0.293 69 A C -0.836 176.708 177.584 -0.067 0.000 1.082 69 A CA -0.610 51.407 52.037 -0.033 0.000 0.685 69 A CB 1.318 20.300 19.000 -0.030 0.000 1.284 69 A HN 0.848 nan 8.150 nan 0.000 0.408 70 S N 0.238 115.904 115.700 -0.057 0.000 2.489 70 S HA 0.606 5.076 4.470 0.000 0.000 0.277 70 S C -0.438 174.103 174.600 -0.097 0.000 1.230 70 S CA -0.569 57.586 58.200 -0.075 0.000 1.053 70 S CB 1.051 64.222 63.200 -0.049 0.000 0.955 70 S HN 1.229 nan 8.310 nan 0.000 0.488 71 V N 4.616 124.441 119.914 -0.149 0.000 2.604 71 V HA 0.517 4.637 4.120 0.000 0.000 0.305 71 V C -2.502 173.513 176.094 -0.133 0.000 1.043 71 V CA -2.402 59.801 62.300 -0.162 0.000 0.888 71 V CB 2.206 33.826 31.823 -0.337 0.000 0.995 71 V HN 0.755 nan 8.190 nan 0.000 0.429 72 P HA 0.069 nan 4.420 nan 0.000 0.271 72 P C 0.905 178.162 177.300 -0.072 0.000 1.216 72 P CA -0.004 63.061 63.100 -0.058 0.000 0.771 72 P CB 0.727 32.413 31.700 -0.023 0.000 0.864 73 V N 1.232 121.099 119.914 -0.077 0.000 2.720 73 V HA -0.227 3.893 4.120 0.000 0.000 0.256 73 V C 1.617 177.677 176.094 -0.057 0.000 1.082 73 V CA 2.209 64.455 62.300 -0.090 0.000 1.101 73 V CB -1.856 29.915 31.823 -0.087 0.000 0.693 73 V HN 0.551 nan 8.190 nan 0.000 0.479 74 S N 1.496 117.180 115.700 -0.026 0.000 2.474 74 S HA -0.051 4.419 4.470 0.000 0.000 0.235 74 S C 1.692 176.312 174.600 0.033 0.000 0.997 74 S CA 1.162 59.362 58.200 0.000 0.000 0.949 74 S CB -0.304 62.899 63.200 0.005 0.000 0.766 74 S HN 1.200 nan 8.310 nan 0.000 0.517 75 V N -1.847 118.098 119.914 0.052 0.000 3.621 75 V HA 0.485 4.606 4.120 0.000 0.000 0.285 75 V C 0.394 176.580 176.094 0.153 0.000 1.346 75 V CA -0.531 61.860 62.300 0.152 0.000 1.104 75 V CB -0.758 31.212 31.823 0.245 0.000 0.913 75 V HN 0.412 nan 8.190 nan 0.000 0.432 76 I N 2.636 123.224 120.570 0.030 0.000 2.452 76 I HA 0.494 4.664 4.170 0.000 0.000 0.287 76 I C 1.409 177.535 176.117 0.015 0.000 1.079 76 I CA 0.453 61.763 61.300 0.016 0.000 1.387 76 I CB 0.778 38.688 38.000 -0.151 0.000 1.404 76 I HN 0.316 nan 8.210 nan 0.000 0.522 77 G N 5.795 114.619 108.800 0.040 0.000 2.624 77 G HA2 0.191 4.151 3.960 0.000 0.000 0.217 77 G HA3 0.191 4.151 3.960 0.000 0.000 0.217 77 G C -0.203 174.766 174.900 0.116 0.000 1.506 77 G CA -0.458 44.680 45.100 0.063 0.000 1.072 77 G HN 0.734 nan 8.290 nan 0.000 0.568 78 E N -0.169 120.082 120.200 0.085 0.000 2.383 78 E HA 0.216 4.566 4.350 0.000 0.000 0.264 78 E C -0.307 176.311 176.600 0.029 0.000 1.050 78 E CA -0.429 56.022 56.400 0.085 0.000 0.896 78 E CB 1.333 31.059 29.700 0.043 0.000 0.982 78 E HN 0.432 nan 8.360 nan 0.000 0.424 79 E N 2.276 122.454 120.200 -0.036 0.000 2.299 79 E HA 0.038 4.388 4.350 0.000 0.000 0.272 79 E C -0.065 176.377 176.600 -0.264 0.000 1.043 79 E CA -0.309 55.870 56.400 -0.369 0.000 0.895 79 E CB 1.019 30.542 29.700 -0.295 0.000 1.011 79 E HN 0.528 nan 8.360 nan 0.000 0.432 80 V N 3.734 123.444 119.914 -0.339 0.000 2.795 80 V HA 0.299 4.419 4.120 0.000 0.000 0.243 80 V C 0.508 176.499 176.094 -0.173 0.000 1.069 80 V CA 1.060 63.236 62.300 -0.205 0.000 1.089 80 V CB 0.244 31.930 31.823 -0.228 0.000 0.756 80 V HN 0.750 nan 8.190 nan 0.000 0.471 81 A N -0.760 121.921 122.820 -0.231 0.000 2.581 81 A HA 0.602 4.922 4.320 0.000 0.000 0.290 81 A C -2.048 175.457 177.584 -0.133 0.000 1.119 81 A CA -0.381 51.573 52.037 -0.138 0.000 0.670 81 A CB 1.443 20.388 19.000 -0.092 0.000 1.280 81 A HN 0.143 nan 8.150 nan 0.000 0.425 82 D N 0.549 120.929 120.400 -0.033 0.000 2.629 82 D HA 0.499 5.139 4.640 0.000 0.000 0.250 82 D C -0.914 175.446 176.300 0.100 0.000 1.126 82 D CA -0.267 53.746 54.000 0.022 0.000 0.852 82 D CB 1.415 42.240 40.800 0.041 0.000 1.335 82 D HN 0.402 nan 8.370 nan 0.000 0.518 83 L N 3.207 124.472 121.223 0.069 0.000 3.062 83 L HA 0.125 4.465 4.340 0.000 0.000 0.255 83 L C 1.770 178.514 176.870 -0.210 0.000 1.274 83 L CA -0.240 54.558 54.840 -0.069 0.000 1.047 83 L CB 0.366 42.370 42.059 -0.092 0.000 1.402 83 L HN 0.275 nan 8.230 nan 0.000 0.550 84 S N -0.258 115.438 115.700 -0.007 0.000 2.400 84 S HA -0.182 4.289 4.470 0.000 0.000 0.232 84 S C 1.949 176.437 174.600 -0.187 0.000 1.025 84 S CA 1.485 59.644 58.200 -0.069 0.000 0.993 84 S CB -0.327 62.944 63.200 0.119 0.000 0.808 84 S HN 0.647 nan 8.310 nan 0.000 0.478 85 H N 0.393 119.400 119.070 -0.105 0.000 2.545 85 H HA 0.151 4.707 4.556 0.000 0.000 0.282 85 H C 1.000 176.254 175.328 -0.123 0.000 1.020 85 H CA 0.663 56.657 56.048 -0.089 0.000 1.243 85 H CB -0.159 29.578 29.762 -0.043 0.000 1.377 85 H HN 0.178 nan 8.280 nan 0.000 0.581 86 R N 1.141 121.250 120.500 -0.652 0.000 2.427 86 R HA 0.069 4.409 4.340 0.000 0.000 0.262 86 R C 1.717 177.738 176.300 -0.464 0.000 0.943 86 R CA 0.175 55.983 56.100 -0.486 0.000 1.081 86 R CB 0.045 30.049 30.300 -0.493 0.000 1.166 86 R HN 0.581 nan 8.270 nan 0.000 0.534 87 E N 1.580 121.412 120.200 -0.614 0.000 2.136 87 E HA -0.273 4.077 4.350 0.000 0.000 0.202 87 E C 1.430 177.837 176.600 -0.321 0.000 1.019 87 E CA 1.602 57.543 56.400 -0.765 0.000 0.819 87 E CB -0.026 29.331 29.700 -0.573 0.000 0.739 87 E HN 0.410 nan 8.360 nan 0.000 0.458 88 N N -0.389 118.198 118.700 -0.187 0.000 2.120 88 N HA -0.162 4.578 4.740 0.000 0.000 0.188 88 N C 1.485 176.957 175.510 -0.063 0.000 1.024 88 N CA 1.306 54.307 53.050 -0.082 0.000 0.852 88 N CB 0.050 38.505 38.487 -0.053 0.000 1.003 88 N HN 0.232 nan 8.380 nan 0.000 0.424 89 D N 0.781 121.127 120.400 -0.090 0.000 2.117 89 D HA -0.097 4.543 4.640 0.000 0.000 0.198 89 D C 2.044 178.317 176.300 -0.046 0.000 0.982 89 D CA 0.755 54.720 54.000 -0.058 0.000 0.828 89 D CB -0.045 40.718 40.800 -0.061 0.000 0.967 89 D HN 0.405 nan 8.370 nan 0.000 0.464 90 I N 1.028 121.555 120.570 -0.073 0.000 2.226 90 I HA -0.232 3.938 4.170 0.000 0.000 0.245 90 I C 2.578 178.732 176.117 0.061 0.000 1.100 90 I CA 0.958 62.259 61.300 0.001 0.000 1.374 90 I CB -0.223 37.794 38.000 0.027 0.000 1.057 90 I HN -0.087 nan 8.210 nan 0.000 0.413 91 K N 1.037 121.476 120.400 0.065 0.000 2.057 91 K HA -0.250 4.070 4.320 0.000 0.000 0.207 91 K C 1.973 178.621 176.600 0.081 0.000 1.049 91 K CA 2.010 58.362 56.287 0.109 0.000 0.931 91 K CB -0.129 32.432 32.500 0.101 0.000 0.714 91 K HN 0.150 nan 8.250 nan 0.000 0.440 92 N N 0.208 118.933 118.700 0.041 0.000 2.166 92 N HA -0.127 4.613 4.740 0.000 0.000 0.186 92 N C 1.451 176.962 175.510 0.002 0.000 1.019 92 N CA 1.487 54.556 53.050 0.031 0.000 0.856 92 N CB -0.113 38.382 38.487 0.013 0.000 0.993 92 N HN 0.268 nan 8.380 nan 0.000 0.426 93 A N 0.580 123.386 122.820 -0.023 0.000 1.877 93 A HA -0.087 4.233 4.320 0.000 0.000 0.216 93 A C 2.285 179.806 177.584 -0.106 0.000 1.186 93 A CA 1.284 53.271 52.037 -0.084 0.000 0.620 93 A CB -0.806 18.140 19.000 -0.090 0.000 0.822 93 A HN 0.381 nan 8.150 nan 0.000 0.443 94 I N -0.087 120.465 120.570 -0.030 0.000 2.179 94 I HA -0.242 3.928 4.170 0.000 0.000 0.242 94 I C 2.053 178.191 176.117 0.034 0.000 1.088 94 I CA 1.210 62.510 61.300 0.001 0.000 1.357 94 I CB -0.510 37.572 38.000 0.136 0.000 1.051 94 I HN 0.291 nan 8.210 nan 0.000 0.409 95 N N 0.715 119.473 118.700 0.096 0.000 2.223 95 N HA -0.142 4.598 4.740 0.000 0.000 0.185 95 N C 1.780 177.311 175.510 0.036 0.000 1.016 95 N CA 1.067 54.212 53.050 0.159 0.000 0.863 95 N CB -0.291 38.348 38.487 0.253 0.000 0.983 95 N HN 0.178 nan 8.380 nan 0.000 0.429 96 L N 1.040 122.246 121.223 -0.028 0.000 2.056 96 L HA 0.048 4.388 4.340 0.000 0.000 0.207 96 L C 2.270 179.034 176.870 -0.177 0.000 1.078 96 L CA 1.273 56.074 54.840 -0.065 0.000 0.749 96 L CB -0.705 41.307 42.059 -0.077 0.000 0.901 96 L HN 0.158 nan 8.230 nan 0.000 0.433 97 M N -2.311 117.099 119.600 -0.317 0.000 2.159 97 M HA -0.250 4.230 4.480 0.000 0.000 0.263 97 M C 1.832 177.751 176.300 -0.634 0.000 1.063 97 M CA 1.885 56.884 55.300 -0.503 0.000 1.110 97 M CB -0.066 32.122 32.600 -0.687 0.000 1.374 97 M HN 0.184 nan 8.290 nan 0.000 0.411 98 F N -1.778 117.848 119.950 -0.539 0.000 2.274 98 F HA 0.031 4.558 4.527 0.000 0.000 0.288 98 F C 1.367 176.642 175.800 -0.875 0.000 1.069 98 F CA 1.181 58.602 58.000 -0.965 0.000 1.343 98 F CB -0.575 37.409 39.000 -1.694 0.000 1.089 98 F HN 0.219 nan 8.300 nan 0.000 0.517 99 W N -0.270 121.137 121.300 0.179 0.000 2.901 99 W HA 0.423 5.083 4.660 0.000 0.000 0.281 99 W C 1.460 178.010 176.519 0.051 0.000 1.167 99 W CA -0.055 57.349 57.345 0.098 0.000 1.506 99 W CB -0.818 28.693 29.460 0.085 0.000 0.985 99 W HN -0.069 nan 8.180 nan 0.000 0.590 100 G N 3.387 112.279 108.800 0.153 0.000 2.601 100 G HA2 0.051 4.011 3.960 0.000 0.000 0.234 100 G HA3 0.051 4.011 3.960 0.000 0.000 0.234 100 G C -0.081 174.865 174.900 0.076 0.000 0.913 100 G CA 0.522 45.672 45.100 0.083 0.000 0.933 100 G HN 0.295 nan 8.290 nan 0.000 0.414 101 I N 0.000 120.608 120.570 0.063 0.000 2.984 101 I HA 0.000 4.170 4.170 0.000 0.000 0.288 101 I CA 0.000 61.330 61.300 0.050 0.000 1.566 101 I CB 0.000 38.033 38.000 0.054 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494