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_B 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 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 Q N 1.524 121.270 119.800 -0.090 0.000 2.286 2 Q HA 0.128 4.468 4.340 0.000 0.000 0.290 2 Q C -0.552 175.287 176.000 -0.269 0.000 1.049 2 Q CA 1.150 56.748 55.803 -0.342 0.000 0.923 2 Q CB 0.250 28.621 28.738 -0.612 0.000 1.183 2 Q HN 0.592 nan 8.270 nan 0.000 0.383 3 F N 0.352 120.333 119.950 0.052 0.000 2.794 3 F HA -0.252 4.275 4.527 0.000 0.000 0.335 3 F C -0.106 175.683 175.800 -0.018 0.000 0.653 3 F CA 0.870 58.880 58.000 0.017 0.000 1.266 3 F CB -1.598 37.408 39.000 0.009 0.000 1.666 3 F HN 0.444 nan 8.300 nan 0.000 0.314 4 K N 0.411 120.858 120.400 0.078 0.000 2.118 4 K HA 0.726 5.046 4.320 0.000 0.000 0.267 4 K C -0.254 176.182 176.600 -0.273 0.000 0.991 4 K CA -0.498 55.700 56.287 -0.147 0.000 0.916 4 K CB 1.464 33.797 32.500 -0.278 0.000 1.041 4 K HN -0.056 nan 8.250 nan 0.000 0.455 5 V N 4.435 124.126 119.914 -0.373 0.000 2.435 5 V HA 0.433 4.553 4.120 0.000 0.000 0.290 5 V C -0.905 174.928 176.094 -0.434 0.000 1.030 5 V CA -0.696 61.446 62.300 -0.264 0.000 0.881 5 V CB 0.549 32.263 31.823 -0.182 0.000 0.983 5 V HN 0.583 nan 8.190 nan 0.000 0.445 6 Y N 1.283 121.616 120.300 0.055 0.000 2.602 6 Y HA 0.688 5.238 4.550 0.000 0.000 0.342 6 Y C 0.733 176.702 175.900 0.115 0.000 1.029 6 Y CA -0.871 57.268 58.100 0.065 0.000 1.080 6 Y CB 2.126 40.620 38.460 0.057 0.000 1.284 6 Y HN 0.706 nan 8.280 nan 0.000 0.485 7 T N -2.824 111.899 114.554 0.282 0.000 2.937 7 T HA 0.485 4.835 4.350 0.000 0.000 0.283 7 T C -0.876 174.019 174.700 0.324 0.000 1.012 7 T CA -0.613 61.642 62.100 0.260 0.000 0.997 7 T CB 1.196 70.163 68.868 0.164 0.000 1.136 7 T HN 0.412 nan 8.240 nan 0.000 0.551 15 R N -0.868 119.566 120.500 -0.111 0.000 3.062 15 R HA 0.380 4.720 4.340 0.000 0.000 0.161 15 R C -1.220 175.080 176.300 -0.001 0.000 0.778 15 R CA 0.144 56.257 56.100 0.022 0.000 1.168 15 R CB 0.473 30.789 30.300 0.026 0.000 1.618 15 R HN 0.021 nan 8.270 nan 0.000 0.566 16 L N 1.562 122.619 121.223 -0.277 0.000 2.341 16 L HA 0.547 4.887 4.340 0.000 0.000 0.278 16 L C -1.434 175.116 176.870 -0.533 0.000 1.005 16 L CA -0.267 54.376 54.840 -0.328 0.000 0.818 16 L CB 1.851 43.546 42.059 -0.608 0.000 1.259 16 L HN 0.033 nan 8.230 nan 0.000 0.418 17 F N 2.216 122.141 119.950 -0.040 0.000 2.578 17 F HA 0.600 5.128 4.527 0.000 0.000 0.311 17 F C -0.393 175.429 175.800 0.037 0.000 1.094 17 F CA -0.937 57.074 58.000 0.018 0.000 0.923 17 F CB 2.096 41.149 39.000 0.089 0.000 1.230 17 F HN -0.044 nan 8.300 nan 0.000 0.450 18 V N 1.814 121.853 119.914 0.207 0.000 2.394 18 V HA 0.229 4.349 4.120 0.000 0.000 0.282 18 V C -0.507 175.708 176.094 0.203 0.000 1.031 18 V CA -0.739 61.658 62.300 0.160 0.000 0.881 18 V CB 1.433 33.322 31.823 0.110 0.000 0.982 18 V HN 0.613 nan 8.190 nan 0.000 0.451 19 D N 3.903 124.432 120.400 0.215 0.000 2.343 19 D HA 0.154 4.794 4.640 0.000 0.000 0.255 19 D C 0.621 176.939 176.300 0.030 0.000 1.187 19 D CA -0.005 54.088 54.000 0.155 0.000 0.875 19 D CB 1.816 42.766 40.800 0.249 0.000 1.136 19 D HN 0.439 nan 8.370 nan 0.000 0.469 20 V N 1.523 121.436 119.914 -0.001 0.000 3.380 20 V HA 0.262 4.382 4.120 0.000 0.000 0.307 20 V C 0.547 176.569 176.094 -0.119 0.000 1.434 20 V CA -0.510 61.743 62.300 -0.078 0.000 1.075 20 V CB -0.453 31.399 31.823 0.049 0.000 0.954 20 V HN 0.500 nan 8.190 nan 0.000 0.444 21 Q N 1.258 121.001 119.800 -0.094 0.000 2.299 21 Q HA 0.413 4.753 4.340 0.000 0.000 0.246 21 Q C 0.379 176.304 176.000 -0.125 0.000 0.935 21 Q CA -0.046 55.709 55.803 -0.080 0.000 0.887 21 Q CB 1.394 30.100 28.738 -0.053 0.000 1.223 21 Q HN 0.576 nan 8.270 nan 0.000 0.439 22 S N 1.737 117.382 115.700 -0.092 0.000 2.568 22 S HA -0.036 4.434 4.470 0.000 0.000 0.282 22 S C 0.261 174.818 174.600 -0.073 0.000 1.338 22 S CA -0.331 57.817 58.200 -0.088 0.000 1.045 22 S CB 0.366 63.539 63.200 -0.046 0.000 0.873 22 S HN 0.707 nan 8.310 nan 0.000 0.516 23 D N 3.363 123.723 120.400 -0.065 0.000 2.347 23 D HA 0.028 4.668 4.640 0.000 0.000 0.215 23 D C 1.366 177.649 176.300 -0.027 0.000 0.976 23 D CA 0.725 54.700 54.000 -0.042 0.000 0.884 23 D CB 0.048 40.832 40.800 -0.027 0.000 0.915 23 D HN 0.519 nan 8.370 nan 0.000 0.526 24 I N 0.515 121.070 120.570 -0.025 0.000 3.419 24 I HA -0.057 4.113 4.170 0.000 0.000 0.286 24 I C 0.450 176.555 176.117 -0.021 0.000 1.268 24 I CA 0.356 61.646 61.300 -0.018 0.000 1.414 24 I CB 0.537 38.530 38.000 -0.011 0.000 1.074 24 I HN -0.172 nan 8.210 nan 0.000 0.457 25 I N 1.902 122.455 120.570 -0.028 0.000 2.306 25 I HA 0.186 4.356 4.170 0.000 0.000 0.288 25 I C -0.531 175.565 176.117 -0.034 0.000 1.036 25 I CA -0.197 61.086 61.300 -0.029 0.000 1.221 25 I CB 0.273 38.256 38.000 -0.029 0.000 1.385 25 I HN 0.001 nan 8.210 nan 0.000 0.472 26 D N 5.358 125.739 120.400 -0.032 0.000 2.280 26 D HA 0.212 4.852 4.640 0.000 0.000 0.236 26 D C 1.065 177.343 176.300 -0.037 0.000 1.082 26 D CA -0.184 53.794 54.000 -0.037 0.000 0.834 26 D CB 2.226 43.006 40.800 -0.033 0.000 1.100 26 D HN 0.411 nan 8.370 nan 0.000 0.486 27 T N 2.100 116.629 114.554 -0.043 0.000 2.746 27 T HA -0.044 4.306 4.350 0.000 0.000 0.267 27 T C -0.308 174.369 174.700 -0.038 0.000 1.039 27 T CA 0.926 63.001 62.100 -0.041 0.000 1.142 27 T CB -0.288 68.551 68.868 -0.047 0.000 0.866 27 T HN 0.488 nan 8.240 nan 0.000 0.444 28 P HA 0.333 nan 4.420 nan 0.000 0.275 28 P C 1.304 178.566 177.300 -0.063 0.000 1.310 28 P CA 0.225 63.295 63.100 -0.051 0.000 0.904 28 P CB -0.034 31.639 31.700 -0.045 0.000 1.381 29 G N 0.441 109.204 108.800 -0.061 0.000 2.650 29 G HA2 -0.003 3.957 3.960 0.000 0.000 0.214 29 G HA3 -0.003 3.957 3.960 0.000 0.000 0.214 29 G C 0.842 175.689 174.900 -0.088 0.000 1.136 29 G CA 0.008 45.065 45.100 -0.072 0.000 0.789 29 G HN 0.258 nan 8.290 nan 0.000 0.536 30 R N -1.435 119.014 120.500 -0.085 0.000 2.869 30 R HA 0.725 5.065 4.340 0.000 0.000 0.263 30 R C -1.025 175.217 176.300 -0.097 0.000 1.066 30 R CA -1.004 55.037 56.100 -0.098 0.000 0.960 30 R CB 1.428 31.680 30.300 -0.080 0.000 1.221 30 R HN -0.092 nan 8.270 nan 0.000 0.474 31 R N 0.908 121.345 120.500 -0.104 0.000 2.626 31 R HA 0.366 4.706 4.340 0.000 0.000 0.274 31 R C -0.909 175.353 176.300 -0.063 0.000 1.031 31 R CA -0.964 55.083 56.100 -0.088 0.000 0.898 31 R CB 1.688 31.919 30.300 -0.116 0.000 1.222 31 R HN 0.454 nan 8.270 nan 0.000 0.455 32 M N 2.841 122.423 119.600 -0.030 0.000 2.188 32 M HA 0.233 4.713 4.480 0.000 0.000 0.354 32 M C 0.250 176.568 176.300 0.030 0.000 1.342 32 M CA -0.334 54.970 55.300 0.006 0.000 1.117 32 M CB 0.567 33.182 32.600 0.025 0.000 1.670 32 M HN 0.455 nan 8.290 nan 0.000 0.466 33 V N 2.690 122.640 119.914 0.060 0.000 2.962 33 V HA 0.726 4.846 4.120 0.000 0.000 0.313 33 V C -0.722 175.500 176.094 0.213 0.000 1.099 33 V CA -0.940 61.446 62.300 0.142 0.000 0.971 33 V CB 2.652 34.560 31.823 0.141 0.000 1.028 33 V HN 0.707 nan 8.190 nan 0.000 0.430 34 I N 4.351 125.063 120.570 0.237 0.000 2.382 34 I HA 0.468 4.638 4.170 0.000 0.000 0.286 34 I C -2.406 173.801 176.117 0.149 0.000 1.002 34 I CA -2.119 59.288 61.300 0.179 0.000 1.135 34 I CB 2.698 40.761 38.000 0.106 0.000 1.288 34 I HN 0.541 nan 8.210 nan 0.000 0.448 35 P HA 0.198 nan 4.420 nan 0.000 0.271 35 P C -0.976 176.196 177.300 -0.214 0.000 1.218 35 P CA -0.128 62.760 63.100 -0.352 0.000 0.780 35 P CB 1.162 32.667 31.700 -0.325 0.000 0.901 36 L N 1.604 122.639 121.223 -0.315 0.000 2.331 36 L HA 0.739 5.079 4.340 0.000 0.000 0.275 36 L C 0.498 177.385 176.870 0.028 0.000 1.022 36 L CA -0.827 53.945 54.840 -0.114 0.000 0.812 36 L CB 1.664 43.569 42.059 -0.257 0.000 1.257 36 L HN 0.424 nan 8.230 nan 0.000 0.435 37 A N 1.348 124.294 122.820 0.209 0.000 2.454 37 A HA 0.562 4.882 4.320 0.000 0.000 0.302 37 A C -0.499 177.235 177.584 0.249 0.000 1.079 37 A CA -0.493 51.672 52.037 0.214 0.000 0.731 37 A CB 1.810 20.844 19.000 0.057 0.000 1.299 37 A HN 0.536 nan 8.150 nan 0.000 0.413 38 S N 0.648 116.369 115.700 0.034 0.000 2.546 38 S HA 0.292 4.762 4.470 0.000 0.000 0.290 38 S C 1.556 176.026 174.600 -0.217 0.000 1.262 38 S CA 0.225 58.224 58.200 -0.335 0.000 1.083 38 S CB 0.313 63.307 63.200 -0.343 0.000 0.859 38 S HN 1.531 nan 8.310 nan 0.000 0.495 39 A N 5.693 128.349 122.820 -0.273 0.000 2.024 39 A HA -0.178 4.142 4.320 0.000 0.000 0.220 39 A C 2.019 179.513 177.584 -0.151 0.000 1.164 39 A CA 1.750 53.683 52.037 -0.172 0.000 0.643 39 A CB -0.467 18.421 19.000 -0.188 0.000 0.806 39 A HN 0.987 nan 8.150 nan 0.000 0.451 40 R N -1.132 119.260 120.500 -0.181 0.000 2.189 40 R HA 0.012 4.352 4.340 0.000 0.000 0.223 40 R C 1.108 177.342 176.300 -0.110 0.000 1.092 40 R CA 1.106 57.125 56.100 -0.136 0.000 0.989 40 R CB -0.509 29.705 30.300 -0.144 0.000 0.876 40 R HN 0.309 nan 8.270 nan 0.000 0.457 41 L N 0.504 121.659 121.223 -0.114 0.000 2.478 41 L HA 0.180 4.520 4.340 0.000 0.000 0.223 41 L C 0.088 176.902 176.870 -0.093 0.000 1.140 41 L CA 0.835 55.619 54.840 -0.094 0.000 0.842 41 L CB -0.600 41.407 42.059 -0.086 0.000 0.953 41 L HN 0.148 nan 8.230 nan 0.000 0.452 42 L N -1.693 119.471 121.223 -0.099 0.000 2.362 42 L HA 0.390 4.730 4.340 0.000 0.000 0.271 42 L C 0.588 177.408 176.870 -0.083 0.000 1.002 42 L CA -0.204 54.572 54.840 -0.105 0.000 0.818 42 L CB 1.774 43.751 42.059 -0.137 0.000 1.298 42 L HN -0.020 nan 8.230 nan 0.000 0.420 43 S N -0.219 115.437 115.700 -0.073 0.000 2.624 43 S HA 0.191 4.661 4.470 0.000 0.000 0.263 43 S C 0.446 175.020 174.600 -0.043 0.000 1.287 43 S CA -0.416 57.752 58.200 -0.053 0.000 0.990 43 S CB 0.637 63.810 63.200 -0.045 0.000 0.950 43 S HN 0.643 nan 8.310 nan 0.000 0.561 44 D N 0.363 120.746 120.400 -0.029 0.000 2.350 44 D HA -0.051 4.589 4.640 0.000 0.000 0.216 44 D C 1.796 178.091 176.300 -0.007 0.000 0.968 44 D CA 0.942 54.933 54.000 -0.015 0.000 0.894 44 D CB -0.061 40.734 40.800 -0.009 0.000 0.909 44 D HN 0.792 nan 8.370 nan 0.000 0.520 45 K N 0.332 120.724 120.400 -0.013 0.000 2.439 45 K HA -0.005 4.315 4.320 0.000 0.000 0.197 45 K C 0.097 176.697 176.600 -0.000 0.000 1.041 45 K CA 0.352 56.635 56.287 -0.007 0.000 0.970 45 K CB 0.241 32.734 32.500 -0.012 0.000 0.773 45 K HN -0.051 nan 8.250 nan 0.000 0.479 46 V N 2.690 122.598 119.914 -0.010 0.000 2.488 46 V HA -0.017 4.103 4.120 0.000 0.000 0.277 46 V C 0.364 176.499 176.094 0.068 0.000 1.046 46 V CA -0.529 61.772 62.300 0.000 0.000 0.986 46 V CB 1.080 32.850 31.823 -0.088 0.000 0.989 46 V HN 0.371 nan 8.190 nan 0.000 0.475 47 S N 5.056 120.830 115.700 0.122 0.000 2.784 47 S HA -0.025 4.445 4.470 0.000 0.000 0.322 47 S C 1.316 176.005 174.600 0.149 0.000 1.234 47 S CA 0.146 58.422 58.200 0.126 0.000 1.064 47 S CB -0.035 63.235 63.200 0.116 0.000 0.787 47 S HN 0.711 nan 8.310 nan 0.000 0.506 48 R N 3.015 123.565 120.500 0.083 0.000 2.275 48 R HA 0.027 4.367 4.340 0.000 0.000 0.199 48 R C 1.701 178.022 176.300 0.035 0.000 0.989 48 R CA 0.823 56.965 56.100 0.070 0.000 1.016 48 R CB 0.052 30.381 30.300 0.048 0.000 0.918 48 R HN 0.646 nan 8.270 nan 0.000 0.473 49 E N 0.604 120.813 120.200 0.016 0.000 2.046 49 E HA -0.146 4.204 4.350 0.000 0.000 0.190 49 E C 1.544 178.097 176.600 -0.078 0.000 0.982 49 E CA 0.835 57.223 56.400 -0.020 0.000 0.800 49 E CB 0.026 29.716 29.700 -0.016 0.000 0.756 49 E HN 0.054 nan 8.360 nan 0.000 0.449 50 L N -0.801 120.342 121.223 -0.133 0.000 2.209 50 L HA 0.040 4.380 4.340 0.000 0.000 0.207 50 L C -0.121 176.413 176.870 -0.560 0.000 1.094 50 L CA 1.269 55.884 54.840 -0.374 0.000 0.790 50 L CB 0.213 41.984 42.059 -0.481 0.000 0.932 50 L HN 0.074 nan 8.230 nan 0.000 0.447 51 Y N 0.221 120.508 120.300 -0.022 0.000 2.748 51 Y HA 0.460 5.010 4.550 0.000 0.000 0.359 51 Y C -2.256 173.638 175.900 -0.009 0.000 1.030 51 Y CA -3.250 54.840 58.100 -0.016 0.000 1.169 51 Y CB -0.093 38.357 38.460 -0.017 0.000 1.127 51 Y HN 0.046 nan 8.280 nan 0.000 0.644 52 P HA -0.009 nan 4.420 nan 0.000 0.267 52 P C -0.391 176.946 177.300 0.062 0.000 1.200 52 P CA 0.079 63.210 63.100 0.051 0.000 0.772 52 P CB 1.027 32.737 31.700 0.017 0.000 0.855 53 V N 3.899 123.839 119.914 0.043 0.000 2.398 53 V HA 0.383 4.503 4.120 0.000 0.000 0.286 53 V C 0.496 176.590 176.094 0.001 0.000 1.026 53 V CA -0.381 61.925 62.300 0.011 0.000 0.868 53 V CB 1.373 33.191 31.823 -0.009 0.000 0.982 53 V HN 0.394 nan 8.190 nan 0.000 0.443 54 V N 2.118 122.022 119.914 -0.017 0.000 3.046 54 V HA 0.722 4.842 4.120 0.000 0.000 0.316 54 V C -0.988 175.063 176.094 -0.072 0.000 1.104 54 V CA -0.896 61.426 62.300 0.037 0.000 1.006 54 V CB 2.130 33.996 31.823 0.072 0.000 1.058 54 V HN 0.854 nan 8.190 nan 0.000 0.440 55 H N 2.644 121.833 119.070 0.198 0.000 2.505 55 H HA 0.725 5.281 4.556 0.000 0.000 0.338 55 H C -0.763 174.701 175.328 0.226 0.000 1.057 55 H CA -0.672 55.508 56.048 0.221 0.000 1.202 55 H CB 1.649 31.493 29.762 0.137 0.000 1.466 55 H HN 0.584 nan 8.280 nan 0.000 0.499 56 I N 3.691 124.497 120.570 0.394 0.000 2.437 56 I HA 0.371 4.541 4.170 0.000 0.000 0.279 56 I C 1.183 177.466 176.117 0.278 0.000 1.028 56 I CA 0.187 61.642 61.300 0.258 0.000 1.142 56 I CB 0.319 38.383 38.000 0.107 0.000 1.266 56 I HN 0.968 nan 8.210 nan 0.000 0.461 57 G N 6.893 115.804 108.800 0.185 0.000 2.527 57 G HA2 -0.309 3.651 3.960 0.000 0.000 0.262 57 G HA3 -0.309 3.651 3.960 0.000 0.000 0.262 57 G C 0.233 175.221 174.900 0.147 0.000 1.153 57 G CA 0.582 45.768 45.100 0.143 0.000 0.954 57 G HN 0.628 nan 8.290 nan 0.000 0.552 58 D N 0.880 121.358 120.400 0.129 0.000 2.407 58 D HA 0.325 4.965 4.640 0.000 0.000 0.208 58 D C 0.725 177.094 176.300 0.115 0.000 1.083 58 D CA 0.638 54.701 54.000 0.106 0.000 0.844 58 D CB 0.255 41.089 40.800 0.057 0.000 0.967 58 D HN 0.706 nan 8.370 nan 0.000 0.506 59 E N 0.407 120.673 120.200 0.110 0.000 2.277 59 E HA 0.473 4.823 4.350 0.000 0.000 0.274 59 E C -0.612 175.909 176.600 -0.131 0.000 1.022 59 E CA -0.630 55.735 56.400 -0.058 0.000 0.853 59 E CB 1.486 31.083 29.700 -0.172 0.000 1.086 59 E HN -0.066 nan 8.360 nan 0.000 0.397 60 S N 1.430 116.908 115.700 -0.370 0.000 2.489 60 S HA 0.447 4.917 4.470 0.000 0.000 0.291 60 S C -1.271 172.979 174.600 -0.583 0.000 1.151 60 S CA -0.719 57.209 58.200 -0.454 0.000 1.082 60 S CB 0.400 63.392 63.200 -0.346 0.000 1.019 60 S HN 0.322 nan 8.310 nan 0.000 0.492 61 W N 1.536 122.713 121.300 -0.205 0.000 2.936 61 W HA 0.558 5.218 4.660 0.000 0.000 0.338 61 W C 0.021 176.475 176.519 -0.108 0.000 1.121 61 W CA -0.909 56.361 57.345 -0.125 0.000 1.209 61 W CB 0.926 30.329 29.460 -0.095 0.000 1.420 61 W HN 0.214 nan 8.180 nan 0.000 0.516 62 R N 2.192 122.794 120.500 0.170 0.000 2.474 62 R HA 0.513 4.853 4.340 0.000 0.000 0.295 62 R C -0.489 175.891 176.300 0.134 0.000 0.980 62 R CA -0.994 55.171 56.100 0.109 0.000 0.934 62 R CB 1.652 31.981 30.300 0.049 0.000 1.101 62 R HN 0.545 nan 8.270 nan 0.000 0.469 63 M N 3.762 123.441 119.600 0.131 0.000 2.108 63 M HA 0.230 4.710 4.480 0.000 0.000 0.347 63 M C 0.080 176.492 176.300 0.187 0.000 1.326 63 M CA -0.289 55.077 55.300 0.111 0.000 1.126 63 M CB 0.861 33.505 32.600 0.073 0.000 1.606 63 M HN 0.113 nan 8.290 nan 0.000 0.462 64 M N 3.211 122.904 119.600 0.155 0.000 3.596 64 M HA 0.105 4.585 4.480 0.000 0.000 0.219 64 M C 1.177 177.574 176.300 0.162 0.000 1.471 64 M CA 0.247 55.685 55.300 0.230 0.000 1.644 64 M CB -1.438 31.233 32.600 0.117 0.000 1.083 64 M HN 0.611 nan 8.290 nan 0.000 0.579 65 T N 0.417 115.019 114.554 0.080 0.000 2.685 65 T HA -0.162 4.188 4.350 0.000 0.000 0.268 65 T C 1.738 176.388 174.700 -0.084 0.000 1.034 65 T CA 2.444 64.496 62.100 -0.080 0.000 1.149 65 T CB -0.266 68.442 68.868 -0.266 0.000 0.860 65 T HN 0.709 nan 8.240 nan 0.000 0.449 66 T N -0.419 114.116 114.554 -0.032 0.000 3.163 66 T HA -0.002 4.348 4.350 0.000 0.000 0.260 66 T C 0.942 175.660 174.700 0.030 0.000 1.156 66 T CA 0.601 62.687 62.100 -0.022 0.000 1.072 66 T CB -0.052 68.842 68.868 0.044 0.000 0.937 66 T HN 0.226 nan 8.240 nan 0.000 0.528 67 D N 0.661 121.102 120.400 0.069 0.000 2.463 67 D HA 0.230 4.870 4.640 0.000 0.000 0.224 67 D C 0.393 176.754 176.300 0.101 0.000 1.174 67 D CA -0.198 53.854 54.000 0.086 0.000 0.829 67 D CB 0.144 41.005 40.800 0.103 0.000 0.993 67 D HN 0.478 nan 8.370 nan 0.000 0.497 68 M N 1.442 121.083 119.600 0.069 0.000 2.250 68 M HA 0.189 4.670 4.480 0.000 0.000 0.337 68 M C -0.589 175.768 176.300 0.096 0.000 1.161 68 M CA 0.601 55.953 55.300 0.088 0.000 1.088 68 M CB 0.452 33.083 32.600 0.052 0.000 1.639 68 M HN 0.024 nan 8.290 nan 0.000 0.447 69 A N 3.446 126.328 122.820 0.104 0.000 2.606 69 A HA 0.544 4.864 4.320 0.000 0.000 0.293 69 A C -1.145 176.454 177.584 0.026 0.000 1.082 69 A CA -0.672 51.406 52.037 0.069 0.000 0.685 69 A CB 1.670 20.717 19.000 0.078 0.000 1.284 69 A HN 0.719 nan 8.150 nan 0.000 0.408 70 S N 0.135 115.836 115.700 0.002 0.000 2.489 70 S HA 0.567 5.037 4.470 0.000 0.000 0.277 70 S C -0.790 173.765 174.600 -0.076 0.000 1.230 70 S CA -0.288 57.893 58.200 -0.031 0.000 1.053 70 S CB 0.257 63.445 63.200 -0.021 0.000 0.955 70 S HN 1.148 nan 8.310 nan 0.000 0.488 71 V N 8.030 127.869 119.914 -0.125 0.000 2.656 71 V HA 0.571 4.691 4.120 0.000 0.000 0.307 71 V C -2.169 173.811 176.094 -0.190 0.000 1.051 71 V CA -2.104 60.080 62.300 -0.195 0.000 0.893 71 V CB 2.438 34.068 31.823 -0.321 0.000 0.999 71 V HN 0.785 nan 8.190 nan 0.000 0.426 72 P HA 0.051 nan 4.420 nan 0.000 0.268 72 P C 1.050 178.226 177.300 -0.207 0.000 1.204 72 P CA 0.206 63.205 63.100 -0.170 0.000 0.768 72 P CB 1.150 32.759 31.700 -0.152 0.000 0.842 73 V N 1.317 121.123 119.914 -0.180 0.000 2.688 73 V HA -0.217 3.903 4.120 0.000 0.000 0.256 73 V C 2.116 178.090 176.094 -0.201 0.000 1.084 73 V CA 2.167 64.347 62.300 -0.201 0.000 1.103 73 V CB -2.183 29.541 31.823 -0.166 0.000 0.688 73 V HN 0.611 nan 8.190 nan 0.000 0.480 74 S N -0.470 115.126 115.700 -0.174 0.000 2.474 74 S HA 0.020 4.491 4.470 0.000 0.000 0.235 74 S C 1.706 176.189 174.600 -0.195 0.000 0.997 74 S CA 1.189 59.294 58.200 -0.158 0.000 0.949 74 S CB 0.178 63.304 63.200 -0.124 0.000 0.766 74 S HN 0.503 nan 8.310 nan 0.000 0.517 75 V N 0.735 120.488 119.914 -0.268 0.000 3.621 75 V HA 0.446 4.566 4.120 0.000 0.000 0.285 75 V C 0.191 176.040 176.094 -0.408 0.000 1.346 75 V CA -0.323 61.752 62.300 -0.374 0.000 1.104 75 V CB -0.212 31.297 31.823 -0.522 0.000 0.913 75 V HN 0.475 nan 8.190 nan 0.000 0.432 76 I N 1.411 121.787 120.570 -0.324 0.000 2.396 76 I HA 0.328 4.498 4.170 0.000 0.000 0.289 76 I C 1.346 177.357 176.117 -0.176 0.000 1.056 76 I CA 0.475 61.601 61.300 -0.290 0.000 1.365 76 I CB 0.878 38.627 38.000 -0.418 0.000 1.407 76 I HN 0.267 nan 8.210 nan 0.000 0.509 77 G N 5.918 114.693 108.800 -0.043 0.000 2.624 77 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 77 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 77 G C 0.013 174.993 174.900 0.133 0.000 1.506 77 G CA -0.364 44.759 45.100 0.039 0.000 1.072 77 G HN 0.487 nan 8.290 nan 0.000 0.568 78 E N 0.587 120.874 120.200 0.144 0.000 2.383 78 E HA 0.093 4.443 4.350 0.000 0.000 0.264 78 E C -0.008 176.715 176.600 0.205 0.000 1.050 78 E CA -0.065 56.429 56.400 0.158 0.000 0.896 78 E CB 1.257 31.011 29.700 0.089 0.000 0.982 78 E HN 0.481 nan 8.360 nan 0.000 0.424 79 E N 1.804 122.097 120.200 0.155 0.000 2.257 79 E HA 0.047 4.397 4.350 0.000 0.000 0.278 79 E C 0.859 177.415 176.600 -0.075 0.000 1.049 79 E CA -0.204 56.153 56.400 -0.071 0.000 0.876 79 E CB 0.615 30.270 29.700 -0.076 0.000 1.035 79 E HN 0.337 nan 8.360 nan 0.000 0.419 80 V N 1.791 121.628 119.914 -0.128 0.000 2.949 80 V HA 0.529 4.649 4.120 0.000 0.000 0.245 80 V C 0.539 176.587 176.094 -0.078 0.000 1.086 80 V CA 0.701 62.955 62.300 -0.076 0.000 1.097 80 V CB -0.010 31.769 31.823 -0.073 0.000 0.762 80 V HN 0.593 nan 8.190 nan 0.000 0.470 81 A N -0.290 122.457 122.820 -0.120 0.000 2.564 81 A HA 0.713 5.033 4.320 0.000 0.000 0.291 81 A C -2.167 175.374 177.584 -0.072 0.000 1.102 81 A CA -0.110 51.886 52.037 -0.067 0.000 0.660 81 A CB 1.539 20.519 19.000 -0.032 0.000 1.283 81 A HN 0.229 nan 8.150 nan 0.000 0.430 82 D N 0.211 120.613 120.400 0.004 0.000 2.629 82 D HA 0.581 5.221 4.640 0.000 0.000 0.250 82 D C -0.558 175.823 176.300 0.135 0.000 1.126 82 D CA -0.190 53.839 54.000 0.048 0.000 0.852 82 D CB 1.301 42.134 40.800 0.055 0.000 1.335 82 D HN 0.336 nan 8.370 nan 0.000 0.518 83 L N 2.765 124.057 121.223 0.116 0.000 3.062 83 L HA 0.156 4.496 4.340 0.000 0.000 0.255 83 L C 1.574 178.368 176.870 -0.126 0.000 1.274 83 L CA -0.175 54.679 54.840 0.024 0.000 1.047 83 L CB 0.164 42.206 42.059 -0.030 0.000 1.402 83 L HN 0.239 nan 8.230 nan 0.000 0.550 84 S N -0.681 115.043 115.700 0.039 0.000 2.400 84 S HA -0.209 4.261 4.470 0.000 0.000 0.232 84 S C 1.914 176.410 174.600 -0.174 0.000 1.025 84 S CA 1.462 59.617 58.200 -0.074 0.000 0.993 84 S CB -0.509 62.752 63.200 0.100 0.000 0.808 84 S HN 0.646 nan 8.310 nan 0.000 0.478 85 H N 1.009 120.012 119.070 -0.111 0.000 2.545 85 H HA 0.162 4.718 4.556 0.000 0.000 0.282 85 H C 1.059 176.314 175.328 -0.122 0.000 1.020 85 H CA 0.658 56.650 56.048 -0.093 0.000 1.243 85 H CB -0.242 29.493 29.762 -0.045 0.000 1.377 85 H HN 0.215 nan 8.280 nan 0.000 0.581 86 R N 1.150 121.244 120.500 -0.678 0.000 2.427 86 R HA 0.054 4.394 4.340 0.000 0.000 0.262 86 R C 1.743 177.776 176.300 -0.444 0.000 0.943 86 R CA 0.360 56.156 56.100 -0.507 0.000 1.081 86 R CB 0.085 30.077 30.300 -0.513 0.000 1.166 86 R HN 0.596 nan 8.270 nan 0.000 0.534 87 E N 1.678 121.523 120.200 -0.592 0.000 2.108 87 E HA -0.264 4.086 4.350 0.000 0.000 0.203 87 E C 1.310 177.723 176.600 -0.313 0.000 1.022 87 E CA 1.649 57.600 56.400 -0.748 0.000 0.823 87 E CB -0.046 29.273 29.700 -0.634 0.000 0.744 87 E HN 0.370 nan 8.360 nan 0.000 0.456 88 N N -0.166 118.421 118.700 -0.188 0.000 2.120 88 N HA -0.157 4.583 4.740 0.000 0.000 0.188 88 N C 1.407 176.881 175.510 -0.061 0.000 1.024 88 N CA 1.373 54.373 53.050 -0.083 0.000 0.852 88 N CB -0.060 38.393 38.487 -0.057 0.000 1.003 88 N HN 0.279 nan 8.380 nan 0.000 0.424 89 D N 1.009 121.357 120.400 -0.086 0.000 2.117 89 D HA -0.079 4.561 4.640 0.000 0.000 0.198 89 D C 2.046 178.323 176.300 -0.038 0.000 0.982 89 D CA 0.680 54.647 54.000 -0.055 0.000 0.828 89 D CB -0.185 40.579 40.800 -0.061 0.000 0.967 89 D HN 0.357 nan 8.370 nan 0.000 0.464 90 I N 0.875 121.413 120.570 -0.053 0.000 2.226 90 I HA -0.234 3.936 4.170 0.000 0.000 0.245 90 I C 2.519 178.682 176.117 0.077 0.000 1.100 90 I CA 0.969 62.283 61.300 0.023 0.000 1.374 90 I CB -0.186 37.859 38.000 0.075 0.000 1.057 90 I HN -0.085 nan 8.210 nan 0.000 0.413 91 K N 1.245 121.694 120.400 0.082 0.000 2.057 91 K HA -0.195 4.125 4.320 0.000 0.000 0.207 91 K C 1.826 178.477 176.600 0.086 0.000 1.049 91 K CA 1.943 58.301 56.287 0.119 0.000 0.931 91 K CB -0.087 32.480 32.500 0.111 0.000 0.714 91 K HN 0.308 nan 8.250 nan 0.000 0.440 92 N N -0.161 118.565 118.700 0.044 0.000 2.166 92 N HA -0.147 4.593 4.740 0.000 0.000 0.186 92 N C 1.659 177.170 175.510 0.003 0.000 1.019 92 N CA 1.081 54.150 53.050 0.032 0.000 0.856 92 N CB -0.088 38.407 38.487 0.013 0.000 0.993 92 N HN 0.237 nan 8.380 nan 0.000 0.426 93 A N 1.024 123.830 122.820 -0.022 0.000 1.858 93 A HA -0.127 4.193 4.320 0.000 0.000 0.216 93 A C 2.128 179.646 177.584 -0.109 0.000 1.190 93 A CA 1.144 53.130 52.037 -0.084 0.000 0.617 93 A CB -0.737 18.209 19.000 -0.089 0.000 0.827 93 A HN 0.208 nan 8.150 nan 0.000 0.443 94 I N 0.025 120.572 120.570 -0.039 0.000 2.226 94 I HA -0.256 3.914 4.170 0.000 0.000 0.245 94 I C 2.070 178.193 176.117 0.009 0.000 1.100 94 I CA 1.219 62.502 61.300 -0.028 0.000 1.374 94 I CB -0.450 37.622 38.000 0.120 0.000 1.057 94 I HN 0.303 nan 8.210 nan 0.000 0.413 95 N N 0.705 119.466 118.700 0.103 0.000 2.223 95 N HA -0.159 4.581 4.740 0.000 0.000 0.185 95 N C 1.799 177.348 175.510 0.065 0.000 1.016 95 N CA 1.088 54.252 53.050 0.189 0.000 0.863 95 N CB -0.337 38.302 38.487 0.253 0.000 0.983 95 N HN 0.241 nan 8.380 nan 0.000 0.429 96 L N 0.852 122.064 121.223 -0.019 0.000 2.056 96 L HA 0.036 4.376 4.340 0.000 0.000 0.207 96 L C 2.238 179.008 176.870 -0.168 0.000 1.078 96 L CA 1.356 56.160 54.840 -0.060 0.000 0.749 96 L CB -0.561 41.452 42.059 -0.076 0.000 0.901 96 L HN 0.100 nan 8.230 nan 0.000 0.433 97 M N -1.899 117.517 119.600 -0.306 0.000 2.159 97 M HA -0.219 4.261 4.480 0.000 0.000 0.263 97 M C 1.724 177.673 176.300 -0.586 0.000 1.063 97 M CA 1.922 56.938 55.300 -0.474 0.000 1.110 97 M CB -0.098 32.110 32.600 -0.654 0.000 1.374 97 M HN 0.266 nan 8.290 nan 0.000 0.411 98 F N -1.588 118.060 119.950 -0.504 0.000 2.220 98 F HA 0.039 4.566 4.527 0.000 0.000 0.290 98 F C 1.206 176.391 175.800 -1.024 0.000 1.080 98 F CA 1.135 58.554 58.000 -0.968 0.000 1.318 98 F CB -0.619 37.462 39.000 -1.532 0.000 1.063 98 F HN 0.211 nan 8.300 nan 0.000 0.498 99 W N 0.194 121.604 121.300 0.183 0.000 3.127 99 W HA 0.439 5.099 4.660 0.000 0.000 0.344 99 W C 1.287 177.839 176.519 0.054 0.000 1.151 99 W CA -0.356 57.051 57.345 0.103 0.000 1.765 99 W CB -0.577 28.938 29.460 0.090 0.000 1.085 99 W HN -0.112 nan 8.180 nan 0.000 0.596 100 G N 2.236 111.104 108.800 0.113 0.000 2.287 100 G HA2 0.181 4.141 3.960 0.000 0.000 0.235 100 G HA3 0.181 4.141 3.960 0.000 0.000 0.235 100 G C -0.010 174.940 174.900 0.083 0.000 1.258 100 G CA 0.081 45.225 45.100 0.074 0.000 0.884 100 G HN -0.089 nan 8.290 nan 0.000 0.518 101 I N 0.000 120.614 120.570 0.074 0.000 2.984 101 I HA 0.000 4.170 4.170 0.000 0.000 0.288 101 I CA 0.000 61.338 61.300 0.063 0.000 1.566 101 I CB 0.000 38.039 38.000 0.065 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494