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 3djm_1_C DATA FIRST_RESID 6 DATA SEQUENCE HIRLRKAEGK WVIRTDSAVL GETLNAIELT EGSRDPVIYF PREDVAXVXF DATA SEQUENCE DKSEKVTACP LKGEASYYSI VGASGTLKDA AWSYESPKEG LEAIAGYLAF DATA SEQUENCE APDCTKVGQY 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.312 175.328 -0.027 0.000 0.993 6 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 6 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 7 I N 3.436 123.962 120.570 -0.075 0.000 2.352 7 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 7 I C 0.785 176.851 176.117 -0.085 0.000 1.036 7 I CA 0.159 61.390 61.300 -0.115 0.000 1.336 7 I CB 1.254 39.220 38.000 -0.056 0.000 1.407 7 I HN 0.373 nan 8.210 nan 0.000 0.497 8 R N 7.463 127.908 120.500 -0.093 0.000 2.393 8 R HA 0.789 5.129 4.340 -0.000 0.000 0.310 8 R C -1.164 175.088 176.300 -0.080 0.000 0.968 8 R CA -0.521 55.535 56.100 -0.072 0.000 0.867 8 R CB 0.912 31.176 30.300 -0.059 0.000 1.124 8 R HN 0.654 nan 8.270 nan 0.000 0.450 9 L N 3.358 124.530 121.223 -0.086 0.000 2.305 9 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 9 L C 0.126 176.944 176.870 -0.085 0.000 1.013 9 L CA -0.797 53.981 54.840 -0.102 0.000 0.819 9 L CB 1.829 43.809 42.059 -0.131 0.000 1.227 9 L HN 0.734 nan 8.230 nan 0.000 0.417 10 R N 1.884 122.332 120.500 -0.086 0.000 2.854 10 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 10 R C -0.807 175.440 176.300 -0.088 0.000 0.994 10 R CA -1.113 54.944 56.100 -0.072 0.000 0.945 10 R CB 2.799 33.064 30.300 -0.057 0.000 1.194 10 R HN 0.397 nan 8.270 nan 0.000 0.476 11 K N 1.411 121.773 120.400 -0.065 0.000 2.379 11 K HA 0.209 4.529 4.320 -0.000 0.000 0.284 11 K C -0.549 176.001 176.600 -0.084 0.000 1.044 11 K CA -0.053 56.195 56.287 -0.064 0.000 0.974 11 K CB 0.870 33.355 32.500 -0.025 0.000 0.962 11 K HN 0.695 nan 8.250 nan 0.000 0.474 12 A N 5.036 127.748 122.820 -0.179 0.000 2.451 12 A HA 0.066 4.386 4.320 -0.000 0.000 0.266 12 A C -0.138 177.467 177.584 0.036 0.000 1.119 12 A CA -0.381 51.495 52.037 -0.269 0.000 0.786 12 A CB -0.107 18.357 19.000 -0.893 0.000 1.061 12 A HN 0.857 nan 8.150 nan 0.000 0.503 13 E N 3.130 123.463 120.200 0.221 0.000 2.354 13 E HA 0.520 4.870 4.350 -0.000 0.000 0.269 13 E C 0.627 177.438 176.600 0.352 0.000 1.036 13 E CA -0.170 56.373 56.400 0.237 0.000 0.876 13 E CB 0.670 30.465 29.700 0.159 0.000 1.009 13 E HN 1.673 nan 8.360 nan 0.000 0.416 14 G N 2.242 111.173 108.800 0.218 0.000 2.632 14 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 14 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 14 G C -0.817 174.208 174.900 0.208 0.000 1.341 14 G CA -0.066 45.130 45.100 0.160 0.000 0.880 14 G HN 0.785 nan 8.290 nan 0.000 0.566 15 K N -0.485 119.975 120.400 0.101 0.000 2.211 15 K HA 0.548 4.867 4.320 -0.000 0.000 0.275 15 K C -1.035 175.601 176.600 0.060 0.000 1.024 15 K CA -0.635 55.714 56.287 0.103 0.000 0.887 15 K CB 0.572 33.071 32.500 -0.001 0.000 1.084 15 K HN 0.455 nan 8.250 nan 0.000 0.463 16 W N 3.428 124.774 121.300 0.077 0.000 2.666 16 W HA 0.463 5.123 4.660 -0.000 0.000 0.334 16 W C -0.982 175.711 176.519 0.290 0.000 1.051 16 W CA -0.572 56.849 57.345 0.127 0.000 1.224 16 W CB 1.816 31.251 29.460 -0.042 0.000 1.405 16 W HN 0.126 nan 8.180 nan 0.000 0.513 17 V N 4.890 125.079 119.914 0.458 0.000 2.680 17 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 17 V C -1.031 175.172 176.094 0.182 0.000 1.052 17 V CA -1.117 61.353 62.300 0.284 0.000 0.908 17 V CB 1.939 33.858 31.823 0.160 0.000 1.001 17 V HN 0.319 nan 8.190 nan 0.000 0.431 18 I N 5.276 125.705 120.570 -0.235 0.000 2.465 18 I HA 0.819 4.989 4.170 -0.000 0.000 0.291 18 I C -0.311 175.566 176.117 -0.400 0.000 1.014 18 I CA -0.143 60.832 61.300 -0.541 0.000 1.093 18 I CB 1.257 38.401 38.000 -1.426 0.000 1.267 18 I HN 0.853 nan 8.210 nan 0.000 0.431 19 R N 3.530 123.856 120.500 -0.291 0.000 2.781 19 R HA 0.801 5.141 4.340 -0.000 0.000 0.269 19 R C -1.145 175.063 176.300 -0.154 0.000 1.025 19 R CA -0.486 55.500 56.100 -0.189 0.000 0.914 19 R CB 1.206 31.445 30.300 -0.101 0.000 1.236 19 R HN 0.591 nan 8.270 nan 0.000 0.465 20 T N -2.632 111.858 114.554 -0.107 0.000 2.864 20 T HA 0.190 4.540 4.350 -0.000 0.000 0.276 20 T C 0.597 175.268 174.700 -0.048 0.000 1.006 20 T CA -0.075 61.982 62.100 -0.071 0.000 0.970 20 T CB 0.915 69.745 68.868 -0.064 0.000 1.420 20 T HN 0.714 nan 8.240 nan 0.000 0.601 21 D N -0.390 119.990 120.400 -0.033 0.000 2.363 21 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 21 D C 1.523 177.808 176.300 -0.024 0.000 0.994 21 D CA 0.941 54.926 54.000 -0.025 0.000 0.890 21 D CB -0.265 40.525 40.800 -0.017 0.000 0.906 21 D HN 0.569 nan 8.370 nan 0.000 0.530 22 S N -1.970 113.713 115.700 -0.029 0.000 2.817 22 S HA 0.615 5.085 4.470 -0.000 0.000 0.262 22 S C 0.323 174.906 174.600 -0.028 0.000 1.051 22 S CA -0.048 58.137 58.200 -0.025 0.000 1.185 22 S CB 0.537 63.724 63.200 -0.022 0.000 1.152 22 S HN 0.455 nan 8.310 nan 0.000 0.653 23 A N 0.536 123.334 122.820 -0.037 0.000 2.606 23 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 23 A C -1.366 176.186 177.584 -0.053 0.000 1.082 23 A CA -0.613 51.401 52.037 -0.038 0.000 0.685 23 A CB 1.438 20.416 19.000 -0.036 0.000 1.284 23 A HN 0.483 nan 8.150 nan 0.000 0.408 24 V N 2.462 122.348 119.914 -0.048 0.000 2.350 24 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 24 V C 0.692 176.740 176.094 -0.076 0.000 1.028 24 V CA -0.039 62.222 62.300 -0.066 0.000 0.860 24 V CB 0.941 32.739 31.823 -0.042 0.000 0.990 24 V HN 0.803 nan 8.190 nan 0.000 0.453 25 L N 3.970 125.115 121.223 -0.130 0.000 2.513 25 L HA 0.508 4.848 4.340 -0.000 0.000 0.222 25 L C 1.013 177.793 176.870 -0.150 0.000 1.096 25 L CA 0.583 55.365 54.840 -0.096 0.000 0.857 25 L CB 0.293 42.299 42.059 -0.089 0.000 1.026 25 L HN 0.784 nan 8.230 nan 0.000 0.469 26 G N -0.099 108.564 108.800 -0.228 0.000 2.691 26 G HA2 0.455 4.415 3.960 -0.000 0.000 0.298 26 G HA3 0.455 4.415 3.960 -0.000 0.000 0.298 26 G C -1.596 173.250 174.900 -0.090 0.000 1.471 26 G CA -0.434 44.542 45.100 -0.207 0.000 0.912 26 G HN -0.092 nan 8.290 nan 0.000 0.553 27 E N 0.105 120.319 120.200 0.022 0.000 2.256 27 E HA 0.680 5.030 4.350 -0.000 0.000 0.268 27 E C -1.204 175.483 176.600 0.146 0.000 0.877 27 E CA -0.759 55.698 56.400 0.096 0.000 0.757 27 E CB 2.849 32.547 29.700 -0.004 0.000 1.183 27 E HN 0.420 nan 8.360 nan 0.000 0.418 28 T N 2.097 116.782 114.554 0.219 0.000 2.932 28 T HA 0.343 4.693 4.350 -0.000 0.000 0.318 28 T C -0.162 174.616 174.700 0.130 0.000 1.265 28 T CA -0.475 61.714 62.100 0.149 0.000 1.036 28 T CB 0.863 69.827 68.868 0.160 0.000 1.209 28 T HN 0.404 nan 8.240 nan 0.000 0.484 29 L N 3.004 124.273 121.223 0.077 0.000 2.640 29 L HA 0.404 4.744 4.340 -0.000 0.000 0.230 29 L C 0.701 177.607 176.870 0.060 0.000 1.123 29 L CA 0.278 55.166 54.840 0.080 0.000 0.900 29 L CB -0.047 42.041 42.059 0.048 0.000 1.146 29 L HN 0.569 nan 8.230 nan 0.000 0.484 30 N N 0.354 119.074 118.700 0.033 0.000 2.517 30 N HA 0.276 5.016 4.740 -0.000 0.000 0.285 30 N C 0.070 175.583 175.510 0.006 0.000 1.528 30 N CA -0.197 52.868 53.050 0.025 0.000 0.892 30 N CB 1.077 39.588 38.487 0.041 0.000 1.356 30 N HN 0.096 nan 8.380 nan 0.000 0.495 31 A N 0.690 123.445 122.820 -0.110 0.000 2.445 31 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 31 A C -0.008 177.457 177.584 -0.199 0.000 1.075 31 A CA 0.201 52.069 52.037 -0.282 0.000 0.777 31 A CB 0.188 18.782 19.000 -0.678 0.000 1.013 31 A HN 0.322 nan 8.150 nan 0.000 0.493 32 I N 1.085 121.587 120.570 -0.112 0.000 2.433 32 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 32 I C 0.292 176.323 176.117 -0.143 0.000 1.001 32 I CA -0.213 61.019 61.300 -0.112 0.000 1.119 32 I CB 1.774 39.712 38.000 -0.103 0.000 1.289 32 I HN 0.775 nan 8.210 nan 0.000 0.438 33 E N 7.316 127.407 120.200 -0.181 0.000 2.146 33 E HA 0.384 4.734 4.350 -0.000 0.000 0.282 33 E C -1.557 175.004 176.600 -0.065 0.000 0.989 33 E CA -0.644 55.664 56.400 -0.155 0.000 0.799 33 E CB 1.639 31.217 29.700 -0.203 0.000 1.088 33 E HN 0.511 nan 8.360 nan 0.000 0.397 34 L N 4.486 125.720 121.223 0.019 0.000 2.305 34 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 34 L C -1.126 175.760 176.870 0.027 0.000 1.013 34 L CA -0.259 54.586 54.840 0.008 0.000 0.819 34 L CB 1.648 43.728 42.059 0.034 0.000 1.227 34 L HN 0.467 nan 8.230 nan 0.000 0.417 35 T N 3.778 118.319 114.554 -0.022 0.000 2.786 35 T HA 0.293 4.643 4.350 -0.000 0.000 0.283 35 T C -0.779 173.874 174.700 -0.079 0.000 0.992 35 T CA -0.394 61.690 62.100 -0.027 0.000 0.954 35 T CB 1.402 70.250 68.868 -0.033 0.000 0.934 35 T HN 0.586 nan 8.240 nan 0.000 0.440 36 E N 2.654 122.804 120.200 -0.084 0.000 2.129 36 E HA 0.511 4.861 4.350 -0.000 0.000 0.268 36 E C 0.922 177.387 176.600 -0.225 0.000 0.900 36 E CA -0.235 56.048 56.400 -0.196 0.000 0.755 36 E CB 0.560 30.203 29.700 -0.095 0.000 1.117 36 E HN 0.868 nan 8.360 nan 0.000 0.410 37 G N 3.588 112.153 108.800 -0.390 0.000 2.583 37 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.292 37 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.292 37 G C 0.619 175.462 174.900 -0.095 0.000 1.203 37 G CA 0.480 45.447 45.100 -0.221 0.000 0.987 37 G HN 0.958 nan 8.290 nan 0.000 0.554 38 S N 0.737 116.414 115.700 -0.038 0.000 2.582 38 S HA 0.417 4.886 4.470 -0.000 0.000 0.234 38 S C 0.909 175.511 174.600 0.004 0.000 0.961 38 S CA 0.360 58.553 58.200 -0.012 0.000 0.953 38 S CB 0.109 63.311 63.200 0.003 0.000 0.800 38 S HN 0.766 nan 8.310 nan 0.000 0.471 39 R N 1.538 122.039 120.500 0.001 0.000 2.738 39 R HA 0.239 4.579 4.340 -0.000 0.000 0.268 39 R C -0.728 175.593 176.300 0.036 0.000 1.062 39 R CA -0.536 55.579 56.100 0.026 0.000 1.158 39 R CB 0.096 30.415 30.300 0.033 0.000 1.046 39 R HN 0.300 nan 8.270 nan 0.000 0.493 40 D N 2.776 123.209 120.400 0.056 0.000 2.472 40 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 40 D C -1.935 174.411 176.300 0.077 0.000 1.141 40 D CA -0.808 53.233 54.000 0.069 0.000 0.875 40 D CB 0.185 41.036 40.800 0.086 0.000 1.192 40 D HN 0.240 nan 8.370 nan 0.000 0.450 41 P HA 0.069 nan 4.420 nan 0.000 0.271 41 P C -0.663 176.696 177.300 0.098 0.000 1.218 41 P CA -0.315 62.824 63.100 0.065 0.000 0.780 41 P CB 0.713 32.432 31.700 0.032 0.000 0.901 42 V N 3.725 123.717 119.914 0.129 0.000 2.495 42 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 42 V C 0.378 176.522 176.094 0.082 0.000 1.031 42 V CA -0.813 61.578 62.300 0.152 0.000 0.871 42 V CB 1.724 33.731 31.823 0.308 0.000 0.988 42 V HN 0.370 nan 8.190 nan 0.000 0.432 43 I N 4.370 124.910 120.570 -0.050 0.000 2.342 43 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 43 I C -0.569 175.428 176.117 -0.200 0.000 1.010 43 I CA -0.533 60.655 61.300 -0.187 0.000 1.308 43 I CB 0.696 38.503 38.000 -0.321 0.000 1.400 43 I HN 0.514 nan 8.210 nan 0.000 0.488 44 Y N 5.830 126.049 120.300 -0.135 0.000 2.331 44 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 44 Y C -0.199 175.734 175.900 0.054 0.000 0.992 44 Y CA -0.407 57.729 58.100 0.060 0.000 1.121 44 Y CB 1.317 39.843 38.460 0.111 0.000 1.184 44 Y HN 0.290 nan 8.280 nan 0.000 0.469 45 F N 5.455 125.499 119.950 0.156 0.000 2.420 45 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 45 F C -2.053 173.527 175.800 -0.367 0.000 1.113 45 F CA -2.830 55.162 58.000 -0.013 0.000 1.059 45 F CB 1.116 40.142 39.000 0.044 0.000 1.128 45 F HN 0.315 nan 8.300 nan 0.000 0.475 46 P HA 0.073 nan 4.420 nan 0.000 0.268 46 P C 0.538 177.593 177.300 -0.408 0.000 1.204 46 P CA -0.118 62.373 63.100 -1.014 0.000 0.768 46 P CB 0.887 32.115 31.700 -0.786 0.000 0.842 47 R N 3.284 123.573 120.500 -0.350 0.000 2.091 47 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 47 R C 2.033 178.207 176.300 -0.209 0.000 1.136 47 R CA 1.919 57.869 56.100 -0.250 0.000 0.959 47 R CB -0.262 29.918 30.300 -0.200 0.000 0.856 47 R HN 0.589 nan 8.270 nan 0.000 0.437 48 E N -0.584 119.513 120.200 -0.171 0.000 2.333 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 48 E C 0.274 176.811 176.600 -0.106 0.000 1.007 48 E CA 1.217 57.544 56.400 -0.121 0.000 0.845 48 E CB 0.029 29.673 29.700 -0.092 0.000 0.766 48 E HN 0.348 nan 8.360 nan 0.000 0.507 49 D N 0.758 121.091 120.400 -0.110 0.000 2.369 49 D HA 0.141 4.781 4.640 -0.000 0.000 0.211 49 D C -0.327 175.927 176.300 -0.077 0.000 1.077 49 D CA 0.047 54.009 54.000 -0.063 0.000 0.842 49 D CB 0.983 41.777 40.800 -0.009 0.000 0.947 49 D HN -0.016 nan 8.370 nan 0.000 0.509 50 V N 1.014 120.842 119.914 -0.143 0.000 2.547 50 V HA 0.639 4.759 4.120 -0.000 0.000 0.299 50 V C 0.561 176.533 176.094 -0.202 0.000 1.040 50 V CA -1.044 61.136 62.300 -0.200 0.000 0.913 50 V CB 1.745 33.386 31.823 -0.303 0.000 0.992 50 V HN 0.071 nan 8.190 nan 0.000 0.449 56 D N 2.288 122.895 120.400 0.345 0.000 2.492 56 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 56 D C -0.513 175.943 176.300 0.260 0.000 1.101 56 D CA -0.633 53.523 54.000 0.261 0.000 0.840 56 D CB 2.523 43.400 40.800 0.128 0.000 1.209 56 D HN 0.400 nan 8.370 nan 0.000 0.524 57 K N 1.043 121.536 120.400 0.156 0.000 2.451 57 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 57 K C 0.211 176.720 176.600 -0.152 0.000 1.020 57 K CA 0.052 56.166 56.287 -0.288 0.000 1.008 57 K CB 0.631 32.987 32.500 -0.241 0.000 0.917 57 K HN 0.303 nan 8.250 nan 0.000 0.478 58 S N 1.649 117.232 115.700 -0.195 0.000 2.687 58 S HA 0.037 4.506 4.470 -0.000 0.000 0.283 58 S C 1.249 175.810 174.600 -0.065 0.000 1.170 58 S CA -0.086 58.072 58.200 -0.069 0.000 1.008 58 S CB 1.494 64.691 63.200 -0.004 0.000 1.026 58 S HN 0.644 nan 8.310 nan 0.000 0.541 59 E N 1.857 122.032 120.200 -0.043 0.000 2.204 59 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 59 E C 0.668 177.242 176.600 -0.043 0.000 0.989 59 E CA 0.853 57.230 56.400 -0.039 0.000 0.824 59 E CB -0.713 28.967 29.700 -0.034 0.000 0.756 59 E HN 0.704 nan 8.360 nan 0.000 0.477 60 K N 1.062 121.424 120.400 -0.064 0.000 2.448 60 K HA 0.217 4.537 4.320 -0.000 0.000 0.278 60 K C -0.206 176.383 176.600 -0.018 0.000 1.009 60 K CA 0.278 56.491 56.287 -0.122 0.000 0.995 60 K CB 0.815 33.131 32.500 -0.306 0.000 0.917 60 K HN 0.306 nan 8.250 nan 0.000 0.481 61 V N 0.160 120.063 119.914 -0.019 0.000 3.078 61 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 61 V C -0.699 175.429 176.094 0.057 0.000 1.138 61 V CA -0.785 61.574 62.300 0.099 0.000 1.007 61 V CB 1.703 33.566 31.823 0.067 0.000 1.045 61 V HN 0.918 nan 8.190 nan 0.000 0.432 62 T N -0.162 114.486 114.554 0.156 0.000 2.912 62 T HA 0.884 5.234 4.350 -0.000 0.000 0.299 62 T C -0.338 174.435 174.700 0.123 0.000 1.052 62 T CA -0.133 62.026 62.100 0.098 0.000 0.996 62 T CB 1.639 70.564 68.868 0.094 0.000 1.070 62 T HN 1.915 nan 8.240 nan 0.000 0.465 63 A N 1.173 124.048 122.820 0.092 0.000 2.292 63 A HA 0.704 5.024 4.320 -0.000 0.000 0.319 63 A C 0.191 177.839 177.584 0.105 0.000 1.206 63 A CA -0.840 51.260 52.037 0.104 0.000 0.835 63 A CB 0.239 19.276 19.000 0.063 0.000 1.164 63 A HN 1.321 nan 8.150 nan 0.000 0.505 64 C N 4.674 124.052 119.300 0.130 0.000 2.369 64 C HA 0.724 5.184 4.460 -0.000 0.000 0.322 64 C C -1.671 173.333 174.990 0.024 0.000 1.258 64 C CA -1.725 57.337 59.018 0.074 0.000 1.487 64 C CB 1.037 28.821 27.740 0.074 0.000 2.165 64 C HN 0.728 nan 8.230 nan 0.000 0.483 65 P HA -0.046 nan 4.420 nan 0.000 0.220 65 P C 1.299 178.580 177.300 -0.032 0.000 1.148 65 P CA 1.310 64.403 63.100 -0.010 0.000 0.803 65 P CB 0.162 31.854 31.700 -0.014 0.000 0.782 66 L N -1.042 120.154 121.223 -0.045 0.000 2.145 66 L HA 0.007 4.347 4.340 -0.000 0.000 0.201 66 L C 2.224 179.022 176.870 -0.119 0.000 1.075 66 L CA 1.340 56.142 54.840 -0.064 0.000 0.773 66 L CB -0.482 41.558 42.059 -0.031 0.000 0.936 66 L HN -0.130 nan 8.230 nan 0.000 0.451 67 K N -0.422 119.857 120.400 -0.201 0.000 2.202 67 K HA 0.277 4.597 4.320 -0.000 0.000 0.201 67 K C 0.894 177.318 176.600 -0.294 0.000 1.051 67 K CA 0.593 56.637 56.287 -0.405 0.000 0.977 67 K CB 0.462 32.438 32.500 -0.873 0.000 0.792 67 K HN 0.359 nan 8.250 nan 0.000 0.469 68 G N 1.667 110.408 108.800 -0.098 0.000 2.337 68 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 68 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 68 G C -1.547 173.522 174.900 0.281 0.000 1.238 68 G CA -0.710 44.439 45.100 0.081 0.000 1.119 68 G HN 0.166 nan 8.290 nan 0.000 0.514 69 E N 0.648 121.023 120.200 0.292 0.000 2.167 69 E HA 0.579 4.929 4.350 -0.000 0.000 0.284 69 E C 0.408 177.125 176.600 0.195 0.000 1.016 69 E CA -0.061 56.485 56.400 0.243 0.000 0.817 69 E CB 0.936 30.717 29.700 0.134 0.000 1.080 69 E HN 1.044 nan 8.360 nan 0.000 0.397 70 A N 3.838 126.663 122.820 0.008 0.000 2.309 70 A HA 0.325 4.645 4.320 -0.000 0.000 0.290 70 A C -0.228 177.287 177.584 -0.116 0.000 1.206 70 A CA -0.455 51.321 52.037 -0.434 0.000 0.850 70 A CB 0.819 19.432 19.000 -0.645 0.000 1.118 70 A HN 0.570 nan 8.150 nan 0.000 0.523 71 S N 1.286 116.916 115.700 -0.118 0.000 2.562 71 S HA 0.550 5.020 4.470 -0.000 0.000 0.275 71 S C -0.822 173.717 174.600 -0.103 0.000 1.281 71 S CA 0.025 58.208 58.200 -0.029 0.000 1.045 71 S CB 0.323 63.507 63.200 -0.027 0.000 0.962 71 S HN 0.535 nan 8.310 nan 0.000 0.503 72 Y N 0.799 121.034 120.300 -0.109 0.000 2.528 72 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 72 Y C -0.615 175.155 175.900 -0.216 0.000 1.093 72 Y CA -0.700 57.395 58.100 -0.009 0.000 1.134 72 Y CB 1.130 39.597 38.460 0.011 0.000 1.253 72 Y HN 0.567 nan 8.280 nan 0.000 0.478 73 Y N -0.323 120.113 120.300 0.228 0.000 2.492 73 Y HA 0.472 5.022 4.550 0.000 0.000 0.346 73 Y C -0.287 175.697 175.900 0.140 0.000 0.997 73 Y CA -0.952 57.262 58.100 0.190 0.000 1.025 73 Y CB 2.284 40.906 38.460 0.270 0.000 1.263 73 Y HN 0.416 nan 8.280 nan 0.000 0.454 74 S N 3.392 119.221 115.700 0.216 0.000 2.578 74 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 74 S C -0.593 173.968 174.600 -0.065 0.000 1.195 74 S CA -0.642 57.604 58.200 0.077 0.000 1.050 74 S CB 0.620 63.851 63.200 0.052 0.000 1.012 74 S HN 0.403 nan 8.310 nan 0.000 0.511 75 I N 2.372 122.829 120.570 -0.189 0.000 2.378 75 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 75 I C -0.731 175.267 176.117 -0.198 0.000 0.992 75 I CA -0.831 60.227 61.300 -0.402 0.000 1.154 75 I CB 1.633 39.335 38.000 -0.496 0.000 1.315 75 I HN 0.226 nan 8.210 nan 0.000 0.448 76 V N 5.165 124.982 119.914 -0.160 0.000 2.472 76 V HA 0.834 4.954 4.120 -0.000 0.000 0.290 76 V C 0.552 176.603 176.094 -0.072 0.000 1.037 76 V CA -0.174 62.079 62.300 -0.078 0.000 0.908 76 V CB 1.282 33.084 31.823 -0.035 0.000 0.985 76 V HN 0.987 nan 8.190 nan 0.000 0.454 77 G N 1.796 110.566 108.800 -0.051 0.000 2.870 77 G HA2 0.582 4.542 3.960 -0.000 0.000 0.299 77 G HA3 0.582 4.542 3.960 -0.000 0.000 0.299 77 G C 0.648 175.532 174.900 -0.026 0.000 1.324 77 G CA 0.105 45.180 45.100 -0.042 0.000 0.808 77 G HN 0.807 nan 8.290 nan 0.000 0.535 78 A N -0.361 122.446 122.820 -0.023 0.000 1.940 78 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 78 A C 2.318 179.894 177.584 -0.014 0.000 1.176 78 A CA 2.782 54.809 52.037 -0.016 0.000 0.631 78 A CB -0.611 18.380 19.000 -0.015 0.000 0.814 78 A HN 0.713 nan 8.150 nan 0.000 0.446 79 S N -1.608 114.083 115.700 -0.016 0.000 2.558 79 S HA 0.448 4.918 4.470 -0.000 0.000 0.217 79 S C 0.907 175.500 174.600 -0.012 0.000 0.975 79 S CA 0.670 58.863 58.200 -0.012 0.000 0.912 79 S CB 0.080 63.273 63.200 -0.012 0.000 0.776 79 S HN 1.465 nan 8.310 nan 0.000 0.526 80 G N 0.680 109.471 108.800 -0.015 0.000 2.280 80 G HA2 0.003 3.963 3.960 -0.000 0.000 0.277 80 G HA3 0.003 3.963 3.960 -0.000 0.000 0.277 80 G C -0.972 173.916 174.900 -0.020 0.000 1.288 80 G CA -0.796 44.296 45.100 -0.014 0.000 1.075 80 G HN 0.103 nan 8.290 nan 0.000 0.480 81 T N 1.335 115.880 114.554 -0.016 0.000 2.845 81 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 81 T C 0.457 175.148 174.700 -0.015 0.000 0.980 81 T CA -0.160 61.928 62.100 -0.020 0.000 1.071 81 T CB 1.001 69.864 68.868 -0.010 0.000 0.941 81 T HN 0.546 nan 8.240 nan 0.000 0.487 82 L N 3.371 124.579 121.223 -0.025 0.000 2.270 82 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 82 L C 0.479 177.360 176.870 0.019 0.000 1.059 82 L CA -0.937 53.903 54.840 -0.001 0.000 0.839 82 L CB 0.399 42.454 42.059 -0.006 0.000 1.221 82 L HN 0.504 nan 8.230 nan 0.000 0.431 83 K N 3.652 124.070 120.400 0.030 0.000 2.379 83 K HA 0.022 4.342 4.320 -0.000 0.000 0.284 83 K C 0.183 176.830 176.600 0.079 0.000 1.044 83 K CA 0.079 56.390 56.287 0.039 0.000 0.974 83 K CB 0.319 32.831 32.500 0.019 0.000 0.962 83 K HN 0.473 nan 8.250 nan 0.000 0.474 84 D N 2.586 123.056 120.400 0.116 0.000 2.751 84 D HA -0.230 4.410 4.640 -0.000 0.000 0.233 84 D C 0.178 176.671 176.300 0.323 0.000 1.149 84 D CA 1.192 55.326 54.000 0.223 0.000 0.682 84 D CB -1.244 39.609 40.800 0.087 0.000 1.068 84 D HN 0.625 nan 8.370 nan 0.000 0.429 85 A N -0.965 122.000 122.820 0.243 0.000 2.169 85 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 85 A C 1.121 178.866 177.584 0.268 0.000 1.153 85 A CA 1.330 53.518 52.037 0.252 0.000 0.756 85 A CB 0.531 19.626 19.000 0.157 0.000 0.813 85 A HN 0.509 nan 8.150 nan 0.000 0.471 86 A N -1.125 121.824 122.820 0.216 0.000 2.515 86 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 86 A C -1.005 176.588 177.584 0.015 0.000 1.094 86 A CA -0.441 51.513 52.037 -0.139 0.000 0.718 86 A CB 0.718 19.520 19.000 -0.329 0.000 1.307 86 A HN 1.095 nan 8.150 nan 0.000 0.408 87 W N -0.167 120.891 121.300 -0.404 0.000 3.075 87 W HA 0.806 5.466 4.660 -0.000 0.000 0.334 87 W C -0.773 175.547 176.519 -0.332 0.000 1.243 87 W CA -0.529 56.501 57.345 -0.524 0.000 1.170 87 W CB 1.146 29.957 29.460 -1.082 0.000 1.452 87 W HN 1.086 nan 8.180 nan 0.000 0.572 88 S N 0.800 116.471 115.700 -0.048 0.000 2.543 88 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 88 S C -2.073 172.487 174.600 -0.066 0.000 1.148 88 S CA -0.639 57.573 58.200 0.020 0.000 0.914 88 S CB 0.537 63.786 63.200 0.082 0.000 1.096 88 S HN 0.435 nan 8.310 nan 0.000 0.471 89 Y N 3.346 123.781 120.300 0.225 0.000 2.650 89 Y HA 0.298 4.848 4.550 -0.000 0.000 0.343 89 Y C 1.485 177.442 175.900 0.095 0.000 1.078 89 Y CA -0.311 57.870 58.100 0.133 0.000 1.356 89 Y CB 0.498 39.005 38.460 0.079 0.000 1.204 89 Y HN 0.740 nan 8.280 nan 0.000 0.508 90 E N 0.763 121.071 120.200 0.180 0.000 2.299 90 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 90 E C 0.077 176.747 176.600 0.115 0.000 0.998 90 E CA 0.582 57.066 56.400 0.139 0.000 0.851 90 E CB 0.294 30.067 29.700 0.122 0.000 0.795 90 E HN 0.279 nan 8.360 nan 0.000 0.492 91 S N 1.931 117.705 115.700 0.123 0.000 2.216 91 S HA 0.248 4.717 4.470 -0.000 0.000 0.156 91 S C -2.496 172.153 174.600 0.083 0.000 1.665 91 S CA -1.011 57.240 58.200 0.085 0.000 1.262 91 S CB 1.064 64.305 63.200 0.070 0.000 1.207 91 S HN 0.036 nan 8.310 nan 0.000 0.427 92 P HA 0.287 nan 4.420 nan 0.000 0.274 92 P C 0.003 177.289 177.300 -0.022 0.000 1.231 92 P CA -0.505 62.604 63.100 0.015 0.000 0.790 92 P CB 0.676 32.350 31.700 -0.044 0.000 0.951 93 K N 0.611 120.979 120.400 -0.053 0.000 2.187 93 K HA 0.050 4.370 4.320 -0.000 0.000 0.247 93 K C 0.432 176.996 176.600 -0.059 0.000 1.019 93 K CA -0.229 56.029 56.287 -0.049 0.000 0.893 93 K CB 0.218 32.684 32.500 -0.057 0.000 1.025 93 K HN 0.482 nan 8.250 nan 0.000 0.500 94 E N -0.369 119.803 120.200 -0.046 0.000 2.465 94 E HA -0.006 4.344 4.350 -0.000 0.000 0.260 94 E C 0.643 177.208 176.600 -0.058 0.000 0.980 94 E CA 1.260 57.633 56.400 -0.046 0.000 0.927 94 E CB 0.151 29.830 29.700 -0.034 0.000 0.934 94 E HN 0.673 nan 8.360 nan 0.000 0.459 95 G N 3.566 112.329 108.800 -0.062 0.000 2.254 95 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 95 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 95 G C 0.573 175.414 174.900 -0.098 0.000 1.003 95 G CA 0.203 45.261 45.100 -0.070 0.000 0.622 95 G HN 0.512 nan 8.290 nan 0.000 0.507 96 L N 0.642 121.795 121.223 -0.117 0.000 2.910 96 L HA 0.378 4.718 4.340 -0.000 0.000 0.252 96 L C 1.768 178.538 176.870 -0.168 0.000 1.195 96 L CA -0.017 54.723 54.840 -0.167 0.000 1.003 96 L CB 0.617 42.552 42.059 -0.206 0.000 1.328 96 L HN 0.122 nan 8.230 nan 0.000 0.540 97 E N 0.928 121.054 120.200 -0.124 0.000 2.338 97 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 97 E C 2.267 178.777 176.600 -0.150 0.000 1.007 97 E CA 1.004 57.341 56.400 -0.105 0.000 0.849 97 E CB -0.006 29.654 29.700 -0.066 0.000 0.774 97 E HN 0.482 nan 8.360 nan 0.000 0.506 98 A N 1.111 123.811 122.820 -0.200 0.000 2.019 98 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 98 A C 2.052 179.301 177.584 -0.558 0.000 1.164 98 A CA 1.239 53.109 52.037 -0.278 0.000 0.644 98 A CB -0.732 18.122 19.000 -0.243 0.000 0.805 98 A HN 0.455 nan 8.150 nan 0.000 0.449 99 I N -3.610 116.630 120.570 -0.550 0.000 3.904 99 I HA 0.528 4.698 4.170 -0.000 0.000 0.333 99 I C 0.766 176.712 176.117 -0.286 0.000 1.361 99 I CA -0.289 60.557 61.300 -0.756 0.000 1.116 99 I CB -0.127 37.476 38.000 -0.661 0.000 1.028 99 I HN 0.122 nan 8.210 nan 0.000 0.398 100 A N 1.818 124.553 122.820 -0.142 0.000 2.537 100 A HA 0.398 4.718 4.320 -0.000 0.000 0.260 100 A C 1.606 179.304 177.584 0.191 0.000 1.082 100 A CA 0.787 52.851 52.037 0.045 0.000 0.765 100 A CB -0.853 18.166 19.000 0.031 0.000 1.019 100 A HN 1.185 nan 8.150 nan 0.000 0.507 101 G N 1.252 110.171 108.800 0.199 0.000 2.179 101 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 101 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 101 G C 0.129 175.167 174.900 0.229 0.000 0.977 101 G CA 0.588 45.799 45.100 0.185 0.000 0.641 101 G HN 0.753 nan 8.290 nan 0.000 0.533 102 Y N 0.242 120.583 120.300 0.069 0.000 2.379 102 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 102 Y C 1.057 176.996 175.900 0.064 0.000 1.238 102 Y CA -0.871 57.287 58.100 0.097 0.000 1.405 102 Y CB 0.525 39.100 38.460 0.192 0.000 1.310 102 Y HN 0.012 nan 8.280 nan 0.000 0.569 103 L N 2.235 123.488 121.223 0.050 0.000 2.325 103 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 103 L C 0.083 176.646 176.870 -0.511 0.000 1.023 103 L CA -0.778 53.864 54.840 -0.331 0.000 0.811 103 L CB 0.987 42.740 42.059 -0.509 0.000 1.249 103 L HN 0.736 nan 8.230 nan 0.000 0.431 104 A N 2.750 124.844 122.820 -1.210 0.000 2.386 104 A HA 0.913 5.233 4.320 -0.000 0.000 0.308 104 A C -1.416 175.065 177.584 -1.839 0.000 1.128 104 A CA -0.377 50.806 52.037 -1.422 0.000 0.789 104 A CB 1.527 19.363 19.000 -1.939 0.000 1.325 104 A HN 0.451 nan 8.150 nan 0.000 0.437 105 F N -0.166 119.264 119.950 -0.866 0.000 2.565 105 F HA 0.621 5.148 4.527 -0.000 0.000 0.313 105 F C 0.655 176.403 175.800 -0.087 0.000 1.091 105 F CA -0.478 57.263 58.000 -0.432 0.000 0.915 105 F CB 2.155 41.041 39.000 -0.190 0.000 1.208 105 F HN 0.713 nan 8.300 nan 0.000 0.453 106 A N 3.930 126.961 122.820 0.351 0.000 2.491 106 A HA 0.362 4.682 4.320 -0.000 0.000 0.261 106 A C -1.720 176.022 177.584 0.264 0.000 1.101 106 A CA -1.007 51.277 52.037 0.413 0.000 0.772 106 A CB -0.191 19.036 19.000 0.379 0.000 1.043 106 A HN 0.546 nan 8.150 nan 0.000 0.501 107 P HA -0.110 nan 4.420 nan 0.000 0.229 107 P C 0.641 178.012 177.300 0.119 0.000 1.160 107 P CA 0.996 64.191 63.100 0.159 0.000 0.777 107 P CB 0.061 31.853 31.700 0.154 0.000 0.814 108 D N 0.256 120.730 120.400 0.123 0.000 2.263 108 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 108 D C 1.221 177.564 176.300 0.072 0.000 0.971 108 D CA 1.198 55.251 54.000 0.089 0.000 0.867 108 D CB -0.710 40.140 40.800 0.084 0.000 0.929 108 D HN 0.309 nan 8.370 nan 0.000 0.492 109 C N -1.218 118.131 119.300 0.081 0.000 3.722 109 C HA 0.497 4.957 4.460 -0.000 0.000 0.279 109 C C 0.521 175.535 174.990 0.039 0.000 1.819 109 C CA 0.035 59.085 59.018 0.054 0.000 1.744 109 C CB -0.643 27.128 27.740 0.053 0.000 3.247 109 C HN 0.300 nan 8.230 nan 0.000 0.549 110 T N -1.558 113.026 114.554 0.050 0.000 2.883 110 T HA 0.623 4.972 4.350 -0.000 0.000 0.296 110 T C -1.386 173.319 174.700 0.007 0.000 1.117 110 T CA -0.266 61.833 62.100 -0.001 0.000 1.006 110 T CB 2.270 71.123 68.868 -0.025 0.000 1.191 110 T HN 0.469 nan 8.240 nan 0.000 0.508 111 K N 1.181 121.561 120.400 -0.033 0.000 2.345 111 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 111 K C -1.693 174.906 176.600 -0.002 0.000 0.934 111 K CA -0.779 55.509 56.287 0.001 0.000 0.801 111 K CB 1.907 34.405 32.500 -0.004 0.000 1.137 111 K HN 0.561 nan 8.250 nan 0.000 0.424 112 V N 2.495 122.465 119.914 0.094 0.000 2.680 112 V HA 0.879 4.998 4.120 -0.000 0.000 0.309 112 V C -0.024 176.227 176.094 0.262 0.000 1.052 112 V CA -0.287 62.147 62.300 0.224 0.000 0.908 112 V CB 1.724 33.750 31.823 0.338 0.000 1.001 112 V HN 1.006 nan 8.190 nan 0.000 0.431 113 G N 2.720 111.686 108.800 0.277 0.000 2.387 113 G HA2 0.421 4.381 3.960 -0.000 0.000 0.294 113 G HA3 0.421 4.381 3.960 -0.000 0.000 0.294 113 G C -1.750 172.792 174.900 -0.597 0.000 1.509 113 G CA -0.660 44.391 45.100 -0.081 0.000 0.806 113 G HN 0.630 nan 8.290 nan 0.000 0.546 114 Q N -0.231 118.823 119.800 -1.244 0.000 2.293 114 Q HA 0.478 4.818 4.340 -0.000 0.000 0.251 114 Q C -0.601 175.108 176.000 -0.485 0.000 0.930 114 Q CA -0.597 54.439 55.803 -1.277 0.000 0.893 114 Q CB 0.914 28.902 28.738 -1.250 0.000 1.215 114 Q HN 0.578 nan 8.270 nan 0.000 0.425 115 Y N 0.000 120.060 120.300 -0.400 0.000 2.660 115 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 115 Y CA 0.000 57.974 58.100 -0.210 0.000 1.940 115 Y CB 0.000 38.382 38.460 -0.129 0.000 1.050 115 Y HN 0.000 nan 8.280 nan 0.000 0.758