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 2ov0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.247 176.300 -0.088 0.000 2.045 1 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 1 D CB 0.000 40.736 40.800 -0.107 0.000 0.688 2 K N -0.250 120.083 120.400 -0.111 0.000 2.426 2 K HA 0.509 4.799 4.320 -0.050 0.000 0.193 2 K C 0.241 176.660 176.600 -0.301 0.000 1.028 2 K CA 0.292 56.503 56.287 -0.126 0.000 1.047 2 K CB 0.623 33.101 32.500 -0.037 0.000 0.821 2 K HN 0.348 nan 8.250 nan 0.000 0.513 3 A N 0.965 123.542 122.820 -0.406 0.000 2.549 3 A HA 0.459 4.749 4.320 -0.050 0.000 0.297 3 A C -0.461 176.891 177.584 -0.387 0.000 1.061 3 A CA -0.791 50.897 52.037 -0.582 0.000 0.690 3 A CB 1.284 19.621 19.000 -1.105 0.000 1.287 3 A HN 0.099 nan 8.150 nan 0.000 0.402 4 T N -1.077 113.274 114.554 -0.338 0.000 2.950 4 T HA 0.770 5.090 4.350 -0.050 0.000 0.288 4 T C -0.411 174.139 174.700 -0.250 0.000 1.035 4 T CA -0.553 61.407 62.100 -0.234 0.000 1.028 4 T CB 0.960 69.731 68.868 -0.161 0.000 1.109 4 T HN 0.488 nan 8.240 nan 0.000 0.514 5 I N 2.831 123.295 120.570 -0.177 0.000 2.390 5 I HA 0.287 4.426 4.170 -0.050 0.000 0.283 5 I C -1.646 174.401 176.117 -0.116 0.000 1.016 5 I CA -2.362 58.838 61.300 -0.167 0.000 1.151 5 I CB 1.897 39.850 38.000 -0.079 0.000 1.293 5 I HN 0.529 nan 8.210 nan 0.000 0.458 6 P HA -0.085 nan 4.420 nan 0.000 0.217 6 P C 0.399 177.668 177.300 -0.051 0.000 1.150 6 P CA 0.963 64.006 63.100 -0.095 0.000 0.832 6 P CB 0.316 31.945 31.700 -0.118 0.000 0.787 7 S N -0.752 114.952 115.700 0.007 0.000 2.733 7 S HA 0.173 4.612 4.470 -0.050 0.000 0.294 7 S C 0.774 175.504 174.600 0.216 0.000 1.149 7 S CA -0.621 57.645 58.200 0.110 0.000 1.034 7 S CB 0.760 64.080 63.200 0.200 0.000 1.015 7 S HN -0.101 nan 8.310 nan 0.000 0.486 8 E N 1.922 122.222 120.200 0.167 0.000 2.204 8 E HA -0.041 4.279 4.350 -0.050 0.000 0.194 8 E C 0.696 177.414 176.600 0.196 0.000 0.989 8 E CA 0.431 56.947 56.400 0.193 0.000 0.824 8 E CB 0.087 29.840 29.700 0.088 0.000 0.756 8 E HN 0.510 nan 8.360 nan 0.000 0.477 9 S N 1.672 117.484 115.700 0.186 0.000 2.584 9 S HA 0.178 4.618 4.470 -0.050 0.000 0.273 9 S C -2.303 172.447 174.600 0.251 0.000 1.311 9 S CA -1.751 56.545 58.200 0.161 0.000 1.034 9 S CB 0.872 64.154 63.200 0.137 0.000 0.939 9 S HN -0.147 nan 8.310 nan 0.000 0.513 10 P HA 0.247 nan 4.420 nan 0.000 0.271 10 P C -0.801 176.572 177.300 0.121 0.000 1.233 10 P CA -0.101 63.026 63.100 0.045 0.000 0.789 10 P CB 0.128 31.804 31.700 -0.040 0.000 0.951 11 F N -2.068 117.948 119.950 0.110 0.000 2.675 11 F HA 0.801 5.299 4.527 -0.048 0.000 0.324 11 F C -0.629 175.215 175.800 0.072 0.000 1.106 11 F CA -1.875 56.170 58.000 0.075 0.000 0.970 11 F CB 0.364 39.402 39.000 0.063 0.000 1.385 11 F HN 0.368 nan 8.300 nan 0.000 0.489 12 A N 0.573 123.569 122.820 0.293 0.000 2.407 12 A HA 0.576 4.865 4.320 -0.050 0.000 0.248 12 A C 1.256 178.958 177.584 0.197 0.000 1.082 12 A CA -0.017 52.122 52.037 0.170 0.000 0.785 12 A CB 0.114 19.199 19.000 0.142 0.000 1.020 12 A HN 1.490 nan 8.150 nan 0.000 0.489 13 A N 1.882 124.766 122.820 0.106 0.000 1.948 13 A HA 0.067 4.357 4.320 -0.050 0.000 0.220 13 A C 2.243 179.908 177.584 0.135 0.000 1.177 13 A CA 2.371 54.473 52.037 0.109 0.000 0.636 13 A CB -0.934 18.110 19.000 0.074 0.000 0.815 13 A HN 1.765 nan 8.150 nan 0.000 0.449 14 A N -0.547 122.342 122.820 0.115 0.000 2.121 14 A HA -0.072 4.218 4.320 -0.050 0.000 0.218 14 A C 1.665 179.311 177.584 0.103 0.000 1.154 14 A CA 1.355 53.448 52.037 0.093 0.000 0.679 14 A CB -0.369 18.672 19.000 0.068 0.000 0.795 14 A HN 0.656 nan 8.150 nan 0.000 0.458 15 E N -0.323 119.976 120.200 0.165 0.000 2.479 15 E HA 0.141 4.461 4.350 -0.050 0.000 0.193 15 E C -0.360 176.305 176.600 0.109 0.000 1.049 15 E CA -0.423 56.050 56.400 0.122 0.000 0.870 15 E CB 0.254 30.041 29.700 0.146 0.000 0.944 15 E HN 0.342 nan 8.360 nan 0.000 0.492 16 V N 2.196 122.240 119.914 0.216 0.000 2.694 16 V HA -0.001 4.089 4.120 -0.050 0.000 0.306 16 V C 0.600 176.729 176.094 0.060 0.000 1.054 16 V CA 0.008 62.428 62.300 0.199 0.000 1.161 16 V CB 0.690 32.631 31.823 0.197 0.000 0.916 16 V HN 0.190 nan 8.190 nan 0.000 0.490 17 A N 4.234 127.065 122.820 0.019 0.000 2.371 17 A HA 0.370 4.660 4.320 -0.050 0.000 0.257 17 A C 0.078 177.660 177.584 -0.003 0.000 1.089 17 A CA -0.681 51.344 52.037 -0.020 0.000 0.794 17 A CB 0.046 19.017 19.000 -0.048 0.000 1.029 17 A HN 0.858 nan 8.150 nan 0.000 0.488 18 D N 0.668 121.063 120.400 -0.009 0.000 2.472 18 D HA 0.370 4.980 4.640 -0.050 0.000 0.237 18 D C 1.390 177.683 176.300 -0.010 0.000 1.141 18 D CA 1.899 55.896 54.000 -0.006 0.000 0.875 18 D CB 0.633 41.428 40.800 -0.008 0.000 1.192 18 D HN 1.081 nan 8.370 nan 0.000 0.450 19 G N 0.837 109.633 108.800 -0.007 0.000 2.225 19 G HA2 -0.230 3.700 3.960 -0.050 0.000 0.254 19 G HA3 -0.230 3.700 3.960 -0.050 0.000 0.254 19 G C 0.569 175.461 174.900 -0.013 0.000 0.988 19 G CA 0.361 45.455 45.100 -0.010 0.000 0.625 19 G HN 0.896 nan 8.290 nan 0.000 0.527 20 A N 0.909 123.722 122.820 -0.011 0.000 2.445 20 A HA 0.565 4.855 4.320 -0.050 0.000 0.242 20 A C 0.576 178.140 177.584 -0.032 0.000 1.075 20 A CA 0.240 52.266 52.037 -0.017 0.000 0.777 20 A CB 0.177 19.178 19.000 0.001 0.000 1.013 20 A HN 0.681 nan 8.150 nan 0.000 0.493 21 I N 3.239 123.773 120.570 -0.060 0.000 2.291 21 I HA 0.192 4.332 4.170 -0.050 0.000 0.290 21 I C -0.024 176.006 176.117 -0.145 0.000 1.050 21 I CA -0.240 61.008 61.300 -0.086 0.000 1.245 21 I CB 0.249 38.194 38.000 -0.091 0.000 1.405 21 I HN 0.217 nan 8.210 nan 0.000 0.478 22 V N 7.546 127.398 119.914 -0.104 0.000 2.465 22 V HA 0.326 4.416 4.120 -0.050 0.000 0.279 22 V C 0.294 176.305 176.094 -0.138 0.000 1.045 22 V CA -0.569 61.662 62.300 -0.114 0.000 0.938 22 V CB 2.147 33.950 31.823 -0.034 0.000 0.986 22 V HN 0.409 nan 8.190 nan 0.000 0.467 23 V N 4.515 124.296 119.914 -0.221 0.000 2.357 23 V HA 0.380 4.470 4.120 -0.050 0.000 0.284 23 V C -0.223 175.904 176.094 0.056 0.000 1.018 23 V CA -0.799 61.427 62.300 -0.122 0.000 0.841 23 V CB 1.526 33.167 31.823 -0.303 0.000 0.991 23 V HN 0.803 nan 8.190 nan 0.000 0.437 24 D N 4.198 124.660 120.400 0.104 0.000 2.313 24 D HA 0.518 5.128 4.640 -0.050 0.000 0.247 24 D C -0.245 176.178 176.300 0.205 0.000 1.094 24 D CA 0.072 54.157 54.000 0.141 0.000 0.925 24 D CB 2.093 42.950 40.800 0.094 0.000 1.188 24 D HN 0.354 nan 8.370 nan 0.000 0.430 25 I N 0.918 121.600 120.570 0.187 0.000 2.418 25 I HA 0.616 4.755 4.170 -0.050 0.000 0.287 25 I C -0.177 175.977 176.117 0.063 0.000 1.008 25 I CA -0.585 60.783 61.300 0.114 0.000 1.104 25 I CB 1.682 39.741 38.000 0.097 0.000 1.264 25 I HN 0.283 nan 8.210 nan 0.000 0.438 26 A N 4.561 127.387 122.820 0.011 0.000 2.608 26 A HA 0.617 4.907 4.320 -0.050 0.000 0.292 26 A C -0.235 177.354 177.584 0.008 0.000 1.066 26 A CA -0.778 51.282 52.037 0.037 0.000 0.676 26 A CB 1.251 20.282 19.000 0.051 0.000 1.277 26 A HN 0.733 nan 8.150 nan 0.000 0.413 27 K N 1.294 121.712 120.400 0.029 0.000 3.069 27 K HA -0.180 4.110 4.320 -0.050 0.000 0.267 27 K C 0.102 176.700 176.600 -0.004 0.000 1.082 27 K CA 0.832 57.128 56.287 0.015 0.000 0.782 27 K CB -1.429 31.077 32.500 0.009 0.000 1.230 27 K HN 1.203 nan 8.250 nan 0.000 0.488 28 M N -2.435 117.159 119.600 -0.010 0.000 2.653 28 M HA -0.211 4.239 4.480 -0.050 0.000 0.203 28 M C -0.550 175.673 176.300 -0.128 0.000 0.502 28 M CA 1.729 57.001 55.300 -0.046 0.000 0.601 28 M CB -2.040 30.600 32.600 0.067 0.000 2.228 28 M HN 0.345 nan 8.290 nan 0.000 0.711 29 K N -0.696 119.578 120.400 -0.211 0.000 2.527 29 K HA 0.581 4.871 4.320 -0.050 0.000 0.260 29 K C -0.973 175.498 176.600 -0.215 0.000 0.937 29 K CA -0.760 55.414 56.287 -0.188 0.000 0.826 29 K CB 1.783 34.265 32.500 -0.031 0.000 1.359 29 K HN -0.102 nan 8.250 nan 0.000 0.434 30 Y N 1.982 122.296 120.300 0.023 0.000 2.496 30 Y HA 0.000 4.524 4.550 -0.044 0.000 0.334 30 Y C 1.412 177.372 175.900 0.099 0.000 1.080 30 Y CA 0.070 58.241 58.100 0.120 0.000 1.355 30 Y CB 0.423 39.016 38.460 0.223 0.000 1.193 30 Y HN 0.630 nan 8.280 nan 0.000 0.523 31 E N 1.313 121.654 120.200 0.235 0.000 2.347 31 E HA -0.047 4.272 4.350 -0.050 0.000 0.196 31 E C -0.109 176.571 176.600 0.133 0.000 1.008 31 E CA 0.858 57.343 56.400 0.141 0.000 0.852 31 E CB 0.185 29.948 29.700 0.104 0.000 0.783 31 E HN 0.523 nan 8.360 nan 0.000 0.505 32 T N 2.553 117.207 114.554 0.168 0.000 3.155 32 T HA 0.145 4.464 4.350 -0.050 0.000 0.384 32 T C -2.006 172.796 174.700 0.170 0.000 1.351 32 T CA -1.275 60.904 62.100 0.132 0.000 1.198 32 T CB 1.444 70.365 68.868 0.087 0.000 1.106 32 T HN 0.021 nan 8.240 nan 0.000 0.564 33 P HA 0.026 nan 4.420 nan 0.000 0.229 33 P C 0.213 177.555 177.300 0.069 0.000 1.160 33 P CA 0.653 63.826 63.100 0.122 0.000 0.777 33 P CB 0.636 32.395 31.700 0.099 0.000 0.814 34 E N 0.276 120.528 120.200 0.087 0.000 2.325 34 E HA 0.372 4.692 4.350 -0.050 0.000 0.248 34 E C -1.616 175.052 176.600 0.113 0.000 0.912 34 E CA -0.880 55.566 56.400 0.076 0.000 0.782 34 E CB 0.680 30.440 29.700 0.100 0.000 1.264 34 E HN -0.135 nan 8.360 nan 0.000 0.417 35 L N 4.932 126.185 121.223 0.051 0.000 2.307 35 L HA 0.404 4.714 4.340 -0.050 0.000 0.284 35 L C -1.214 175.609 176.870 -0.078 0.000 1.023 35 L CA -0.430 54.433 54.840 0.038 0.000 0.810 35 L CB 1.163 43.217 42.059 -0.007 0.000 1.231 35 L HN 0.564 nan 8.230 nan 0.000 0.423 36 H N 5.022 124.074 119.070 -0.030 0.000 2.476 36 H HA 0.653 5.178 4.556 -0.052 0.000 0.328 36 H C -0.568 174.729 175.328 -0.051 0.000 1.073 36 H CA -0.462 55.563 56.048 -0.038 0.000 1.229 36 H CB 1.804 31.553 29.762 -0.022 0.000 1.432 36 H HN 0.587 nan 8.280 nan 0.000 0.477 37 V N 0.594 120.504 119.914 -0.007 0.000 3.167 37 V HA 0.572 4.662 4.120 -0.050 0.000 0.310 37 V C -0.485 175.610 176.094 0.000 0.000 1.207 37 V CA -1.209 61.079 62.300 -0.021 0.000 1.059 37 V CB 2.544 34.319 31.823 -0.080 0.000 1.079 37 V HN 0.761 nan 8.190 nan 0.000 0.446 38 K N 0.495 120.903 120.400 0.014 0.000 2.139 38 K HA 0.780 5.069 4.320 -0.050 0.000 0.243 38 K C -0.710 175.919 176.600 0.048 0.000 0.983 38 K CA -0.797 55.508 56.287 0.030 0.000 0.890 38 K CB 1.862 34.378 32.500 0.027 0.000 1.090 38 K HN 0.534 nan 8.250 nan 0.000 0.445 39 V N 1.654 121.604 119.914 0.059 0.000 2.644 39 V HA 0.106 4.196 4.120 -0.050 0.000 0.305 39 V C 1.436 177.565 176.094 0.059 0.000 1.053 39 V CA 1.802 64.148 62.300 0.076 0.000 1.186 39 V CB -0.045 31.817 31.823 0.065 0.000 0.895 39 V HN 1.147 nan 8.190 nan 0.000 0.490 40 G N 3.493 112.333 108.800 0.067 0.000 2.195 40 G HA2 -0.190 3.740 3.960 -0.050 0.000 0.246 40 G HA3 -0.190 3.740 3.960 -0.050 0.000 0.246 40 G C 0.019 174.943 174.900 0.040 0.000 0.984 40 G CA 0.069 45.193 45.100 0.039 0.000 0.633 40 G HN 0.661 nan 8.290 nan 0.000 0.525 41 D N 1.202 121.641 120.400 0.064 0.000 2.372 41 D HA 0.488 5.098 4.640 -0.050 0.000 0.243 41 D C 0.395 176.744 176.300 0.082 0.000 1.121 41 D CA 0.684 54.716 54.000 0.053 0.000 0.898 41 D CB 0.997 41.821 40.800 0.039 0.000 1.202 41 D HN 0.074 nan 8.370 nan 0.000 0.428 42 T N 1.427 116.000 114.554 0.032 0.000 2.744 42 T HA 0.335 4.655 4.350 -0.050 0.000 0.291 42 T C 0.058 174.756 174.700 -0.004 0.000 0.957 42 T CA -0.589 61.520 62.100 0.015 0.000 1.002 42 T CB 0.980 69.834 68.868 -0.022 0.000 0.919 42 T HN -0.032 nan 8.240 nan 0.000 0.468 43 V N 4.253 124.169 119.914 0.003 0.000 2.439 43 V HA 0.484 4.574 4.120 -0.050 0.000 0.282 43 V C 0.374 176.311 176.094 -0.261 0.000 1.039 43 V CA -0.550 61.626 62.300 -0.208 0.000 0.913 43 V CB 1.681 33.313 31.823 -0.318 0.000 0.983 43 V HN 0.935 nan 8.190 nan 0.000 0.460 44 T N 4.530 118.906 114.554 -0.296 0.000 2.840 44 T HA 0.379 4.699 4.350 -0.050 0.000 0.287 44 T C -0.674 173.927 174.700 -0.164 0.000 0.991 44 T CA -0.319 61.732 62.100 -0.082 0.000 0.964 44 T CB 0.694 69.605 68.868 0.071 0.000 0.954 44 T HN 0.567 nan 8.240 nan 0.000 0.438 45 W N 3.663 125.003 121.300 0.066 0.000 2.315 45 W HA 0.557 5.184 4.660 -0.054 0.000 0.316 45 W C -0.293 176.261 176.519 0.058 0.000 1.211 45 W CA -0.882 56.516 57.345 0.088 0.000 1.201 45 W CB 0.694 30.227 29.460 0.122 0.000 1.184 45 W HN 0.422 nan 8.180 nan 0.000 0.544 46 I N 3.343 124.062 120.570 0.248 0.000 2.447 46 I HA 0.065 4.205 4.170 -0.050 0.000 0.287 46 I C 0.021 176.244 176.117 0.178 0.000 1.023 46 I CA -0.849 60.543 61.300 0.154 0.000 1.083 46 I CB 1.525 39.584 38.000 0.098 0.000 1.245 46 I HN 0.235 nan 8.210 nan 0.000 0.434 47 N N 5.811 124.606 118.700 0.158 0.000 2.411 47 N HA 0.167 4.876 4.740 -0.050 0.000 0.259 47 N C 0.464 176.049 175.510 0.126 0.000 1.103 47 N CA -0.048 53.107 53.050 0.175 0.000 0.954 47 N CB 0.840 39.432 38.487 0.176 0.000 1.085 47 N HN 0.379 nan 8.380 nan 0.000 0.485 48 R N 1.762 122.337 120.500 0.125 0.000 2.393 48 R HA 0.133 4.442 4.340 -0.050 0.000 0.244 48 R C -0.182 176.169 176.300 0.085 0.000 0.920 48 R CA 0.049 56.204 56.100 0.091 0.000 1.076 48 R CB -0.292 30.056 30.300 0.079 0.000 1.119 48 R HN 0.769 nan 8.270 nan 0.000 0.524 49 E N -1.880 118.384 120.200 0.107 0.000 2.392 49 E HA 0.604 4.923 4.350 -0.050 0.000 0.269 49 E C 0.015 176.647 176.600 0.054 0.000 0.924 49 E CA -0.533 55.918 56.400 0.084 0.000 0.784 49 E CB 1.223 30.984 29.700 0.102 0.000 1.292 49 E HN -0.181 nan 8.360 nan 0.000 0.447 50 A N 1.386 124.222 122.820 0.027 0.000 1.902 50 A HA -0.107 4.183 4.320 -0.050 0.000 0.217 50 A C 1.287 178.850 177.584 -0.035 0.000 1.181 50 A CA 1.318 53.356 52.037 0.002 0.000 0.623 50 A CB -0.546 18.456 19.000 0.003 0.000 0.818 50 A HN 0.654 nan 8.150 nan 0.000 0.443 51 M N 1.107 120.667 119.600 -0.065 0.000 2.269 51 M HA 0.237 4.687 4.480 -0.050 0.000 0.350 51 M C -2.684 173.408 176.300 -0.345 0.000 1.429 51 M CA -2.519 52.679 55.300 -0.169 0.000 1.063 51 M CB 0.088 32.574 32.600 -0.190 0.000 1.841 51 M HN -0.096 nan 8.290 nan 0.000 0.455 52 P HA 0.171 nan 4.420 nan 0.000 0.271 52 P C -1.302 175.767 177.300 -0.386 0.000 1.216 52 P CA 0.317 63.278 63.100 -0.232 0.000 0.776 52 P CB 0.510 32.136 31.700 -0.122 0.000 0.881 53 H N 1.240 120.327 119.070 0.029 0.000 2.928 53 H HA 0.429 4.953 4.556 -0.054 0.000 0.371 53 H C -0.005 175.301 175.328 -0.036 0.000 1.186 53 H CA -0.425 55.637 56.048 0.024 0.000 1.134 53 H CB 2.207 31.995 29.762 0.043 0.000 1.824 53 H HN 0.482 nan 8.280 nan 0.000 0.554 54 N N -0.276 118.473 118.700 0.081 0.000 3.229 54 N HA 0.412 5.122 4.740 -0.050 0.000 0.315 54 N C -1.010 174.456 175.510 -0.073 0.000 1.520 54 N CA -0.636 52.371 53.050 -0.072 0.000 0.769 54 N CB 1.279 39.657 38.487 -0.182 0.000 1.766 54 N HN 0.331 nan 8.380 nan 0.000 0.618 55 V N -3.150 116.594 119.914 -0.284 0.000 2.604 55 V HA 0.638 4.728 4.120 -0.050 0.000 0.305 55 V C -0.954 174.982 176.094 -0.263 0.000 1.043 55 V CA -0.603 61.441 62.300 -0.426 0.000 0.888 55 V CB 1.154 32.317 31.823 -1.101 0.000 0.995 55 V HN 0.978 nan 8.190 nan 0.000 0.429 56 H N 4.040 122.824 119.070 -0.476 0.000 2.934 56 H HA 0.666 5.191 4.556 -0.050 0.000 0.340 56 H C -2.091 173.007 175.328 -0.384 0.000 1.008 56 H CA -0.876 54.942 56.048 -0.383 0.000 1.317 56 H CB 1.608 31.006 29.762 -0.608 0.000 1.670 56 H HN 0.679 nan 8.280 nan 0.000 0.516 57 F N 4.638 124.722 119.950 0.225 0.000 2.444 57 F HA 0.269 4.769 4.527 -0.046 0.000 0.342 57 F C 0.227 176.174 175.800 0.245 0.000 1.121 57 F CA -0.684 57.436 58.000 0.201 0.000 0.997 57 F CB 1.406 40.503 39.000 0.162 0.000 1.130 57 F HN 0.242 nan 8.300 nan 0.000 0.454 58 V N 3.278 123.376 119.914 0.306 0.000 3.319 58 V HA 0.644 4.734 4.120 -0.050 0.000 0.303 58 V C 0.482 176.708 176.094 0.221 0.000 1.094 58 V CA -0.653 61.791 62.300 0.240 0.000 1.106 58 V CB 1.201 33.104 31.823 0.134 0.000 1.099 58 V HN 0.933 nan 8.190 nan 0.000 0.476 59 A N 2.854 125.774 122.820 0.167 0.000 2.531 59 A HA 0.489 4.779 4.320 -0.050 0.000 0.236 59 A C 1.490 179.146 177.584 0.121 0.000 1.062 59 A CA 0.620 52.733 52.037 0.127 0.000 0.760 59 A CB -0.502 18.554 19.000 0.094 0.000 0.995 59 A HN 2.492 nan 8.150 nan 0.000 0.501 60 G N 0.536 109.401 108.800 0.110 0.000 2.217 60 G HA2 -0.263 3.667 3.960 -0.050 0.000 0.246 60 G HA3 -0.263 3.667 3.960 -0.050 0.000 0.246 60 G C 0.891 175.881 174.900 0.150 0.000 0.990 60 G CA 0.706 45.871 45.100 0.107 0.000 0.627 60 G HN 1.197 nan 8.290 nan 0.000 0.522 61 V N 0.803 120.838 119.914 0.201 0.000 2.300 61 V HA 0.173 4.263 4.120 -0.050 0.000 0.241 61 V C 2.523 178.814 176.094 0.328 0.000 1.034 61 V CA 2.023 64.508 62.300 0.308 0.000 1.021 61 V CB -0.323 31.745 31.823 0.408 0.000 0.662 61 V HN 0.345 nan 8.190 nan 0.000 0.458 62 L N -0.432 120.872 121.223 0.134 0.000 2.592 62 L HA 0.513 4.823 4.340 -0.050 0.000 0.227 62 L C 0.822 177.658 176.870 -0.057 0.000 1.127 62 L CA 0.630 55.414 54.840 -0.094 0.000 0.884 62 L CB -0.070 41.777 42.059 -0.355 0.000 1.065 62 L HN 0.545 nan 8.230 nan 0.000 0.457 63 G N -0.568 108.249 108.800 0.028 0.000 2.356 63 G HA2 -0.052 3.878 3.960 -0.050 0.000 0.288 63 G HA3 -0.052 3.878 3.960 -0.050 0.000 0.288 63 G C -0.183 174.741 174.900 0.039 0.000 1.302 63 G CA -0.565 44.545 45.100 0.017 0.000 0.887 63 G HN -0.011 nan 8.290 nan 0.000 0.521 64 E N -0.200 120.016 120.200 0.026 0.000 2.051 64 E HA 0.140 4.460 4.350 -0.050 0.000 0.192 64 E C 1.706 178.330 176.600 0.040 0.000 0.991 64 E CA 1.197 57.618 56.400 0.034 0.000 0.799 64 E CB -0.027 29.686 29.700 0.022 0.000 0.748 64 E HN 0.762 nan 8.360 nan 0.000 0.449 65 A N 1.083 123.921 122.820 0.030 0.000 2.304 65 A HA 0.553 4.842 4.320 -0.050 0.000 0.271 65 A C 0.041 177.662 177.584 0.062 0.000 1.091 65 A CA -0.088 51.971 52.037 0.037 0.000 0.812 65 A CB 0.549 19.558 19.000 0.016 0.000 1.056 65 A HN 0.213 nan 8.150 nan 0.000 0.489 66 A N 0.783 123.654 122.820 0.085 0.000 2.520 66 A HA 0.448 4.738 4.320 -0.050 0.000 0.235 66 A C 0.010 177.645 177.584 0.084 0.000 1.065 66 A CA 0.003 52.122 52.037 0.136 0.000 0.764 66 A CB 0.025 19.128 19.000 0.171 0.000 1.002 66 A HN 1.062 nan 8.150 nan 0.000 0.502 67 L N 2.391 123.695 121.223 0.136 0.000 2.318 67 L HA 0.386 4.696 4.340 -0.050 0.000 0.277 67 L C -0.149 176.745 176.870 0.040 0.000 1.008 67 L CA -0.223 54.657 54.840 0.066 0.000 0.846 67 L CB 0.902 42.980 42.059 0.032 0.000 1.220 67 L HN 0.873 nan 8.230 nan 0.000 0.423 68 K N 4.129 124.426 120.400 -0.172 0.000 2.299 68 K HA 0.443 4.732 4.320 -0.050 0.000 0.268 68 K C 0.240 176.671 176.600 -0.283 0.000 1.075 68 K CA -0.408 55.630 56.287 -0.415 0.000 0.936 68 K CB 1.044 33.172 32.500 -0.621 0.000 1.228 68 K HN 0.746 nan 8.250 nan 0.000 0.454 69 G N 4.243 112.869 108.800 -0.291 0.000 2.606 69 G HA2 0.182 4.111 3.960 -0.050 0.000 0.252 69 G HA3 0.182 4.111 3.960 -0.050 0.000 0.252 69 G C -2.343 172.253 174.900 -0.508 0.000 1.206 69 G CA -1.049 43.734 45.100 -0.528 0.000 0.861 69 G HN 0.503 nan 8.290 nan 0.000 0.561 70 P HA 0.126 nan 4.420 nan 0.000 0.274 70 P C -0.157 176.957 177.300 -0.310 0.000 1.231 70 P CA -0.421 62.457 63.100 -0.370 0.000 0.790 70 P CB 0.804 32.323 31.700 -0.303 0.000 0.951 71 M N 2.368 121.852 119.600 -0.194 0.000 2.238 71 M HA 0.185 4.635 4.480 -0.050 0.000 0.350 71 M C 0.545 176.781 176.300 -0.108 0.000 1.321 71 M CA 0.651 55.868 55.300 -0.138 0.000 1.097 71 M CB -0.766 31.767 32.600 -0.111 0.000 1.713 71 M HN 0.354 nan 8.290 nan 0.000 0.455 72 M N 3.753 123.312 119.600 -0.070 0.000 2.113 72 M HA 0.263 4.713 4.480 -0.050 0.000 0.352 72 M C 0.457 176.746 176.300 -0.018 0.000 1.170 72 M CA -0.632 54.648 55.300 -0.034 0.000 1.053 72 M CB 1.064 33.673 32.600 0.014 0.000 1.601 72 M HN 0.378 nan 8.290 nan 0.000 0.459 73 K N 2.170 122.557 120.400 -0.021 0.000 2.132 73 K HA 0.228 4.518 4.320 -0.050 0.000 0.240 73 K C -0.099 176.506 176.600 0.009 0.000 1.036 73 K CA -0.349 55.930 56.287 -0.014 0.000 0.888 73 K CB 0.378 32.871 32.500 -0.012 0.000 1.071 73 K HN 0.531 nan 8.250 nan 0.000 0.502 74 K N 1.840 122.247 120.400 0.013 0.000 2.489 74 K HA -0.127 4.163 4.320 -0.050 0.000 0.278 74 K C -0.325 176.294 176.600 0.032 0.000 1.000 74 K CA 0.654 56.960 56.287 0.032 0.000 1.012 74 K CB 0.242 32.758 32.500 0.026 0.000 0.903 74 K HN 0.431 nan 8.250 nan 0.000 0.485 75 E N 0.793 121.019 120.200 0.044 0.000 3.070 75 E HA -0.238 4.082 4.350 -0.050 0.000 0.285 75 E C -0.831 175.786 176.600 0.029 0.000 0.972 75 E CA 1.044 57.469 56.400 0.042 0.000 0.915 75 E CB -1.440 28.285 29.700 0.041 0.000 1.466 75 E HN 0.716 nan 8.360 nan 0.000 0.432 76 Q N -0.686 119.122 119.800 0.013 0.000 2.241 76 Q HA 0.805 5.115 4.340 -0.050 0.000 0.262 76 Q C -0.182 175.770 176.000 -0.080 0.000 1.014 76 Q CA -0.196 55.585 55.803 -0.037 0.000 0.885 76 Q CB 2.263 30.978 28.738 -0.039 0.000 1.311 76 Q HN 0.203 nan 8.270 nan 0.000 0.461 77 A N 0.961 123.614 122.820 -0.279 0.000 2.566 77 A HA 0.740 5.030 4.320 -0.050 0.000 0.292 77 A C -2.190 175.003 177.584 -0.651 0.000 1.112 77 A CA -0.435 51.370 52.037 -0.387 0.000 0.707 77 A CB 1.636 20.381 19.000 -0.423 0.000 1.302 77 A HN 0.649 nan 8.150 nan 0.000 0.409 78 Y N 0.181 120.246 120.300 -0.391 0.000 2.482 78 Y HA 0.618 5.138 4.550 -0.051 0.000 0.334 78 Y C -0.722 175.323 175.900 0.243 0.000 1.091 78 Y CA -0.444 57.578 58.100 -0.130 0.000 1.027 78 Y CB 2.015 40.461 38.460 -0.024 0.000 1.306 78 Y HN 0.715 nan 8.280 nan 0.000 0.446 79 S N 5.280 120.820 115.700 -0.266 0.000 2.566 79 S HA 0.822 5.262 4.470 -0.050 0.000 0.298 79 S C -1.435 172.931 174.600 -0.390 0.000 1.083 79 S CA -0.778 57.351 58.200 -0.119 0.000 0.978 79 S CB 1.491 64.722 63.200 0.052 0.000 1.073 79 S HN 0.575 nan 8.310 nan 0.000 0.491 80 L N 1.616 122.757 121.223 -0.137 0.000 2.408 80 L HA 0.526 4.836 4.340 -0.050 0.000 0.268 80 L C -0.673 176.016 176.870 -0.301 0.000 0.986 80 L CA -0.599 54.052 54.840 -0.315 0.000 0.820 80 L CB 2.478 44.289 42.059 -0.413 0.000 1.303 80 L HN 0.529 nan 8.230 nan 0.000 0.411 81 T N 2.284 116.620 114.554 -0.363 0.000 2.756 81 T HA 0.502 4.822 4.350 -0.050 0.000 0.290 81 T C -0.503 173.996 174.700 -0.336 0.000 0.985 81 T CA -0.233 61.735 62.100 -0.220 0.000 0.955 81 T CB 0.230 69.013 68.868 -0.143 0.000 0.930 81 T HN 0.075 nan 8.240 nan 0.000 0.451 82 F N 2.527 122.407 119.950 -0.118 0.000 2.410 82 F HA 0.324 4.820 4.527 -0.051 0.000 0.348 82 F C 1.892 177.642 175.800 -0.083 0.000 1.106 82 F CA -0.599 57.316 58.000 -0.142 0.000 1.163 82 F CB 1.354 40.286 39.000 -0.113 0.000 1.129 82 F HN 0.604 nan 8.300 nan 0.000 0.516 83 T N -1.745 112.828 114.554 0.031 0.000 3.044 83 T HA 0.213 4.532 4.350 -0.050 0.000 0.260 83 T C 0.083 174.826 174.700 0.072 0.000 1.019 83 T CA -0.196 61.920 62.100 0.027 0.000 0.921 83 T CB -0.013 68.837 68.868 -0.030 0.000 1.053 83 T HN 0.600 nan 8.240 nan 0.000 0.533 84 E N 0.515 120.797 120.200 0.137 0.000 2.321 84 E HA 0.625 4.944 4.350 -0.050 0.000 0.278 84 E C -0.922 175.835 176.600 0.263 0.000 0.902 84 E CA -0.982 55.519 56.400 0.168 0.000 0.758 84 E CB 2.056 31.855 29.700 0.165 0.000 1.213 84 E HN 0.322 nan 8.360 nan 0.000 0.426 85 A N 2.340 125.265 122.820 0.175 0.000 2.483 85 A HA 0.638 4.927 4.320 -0.050 0.000 0.238 85 A C 0.604 178.257 177.584 0.115 0.000 1.070 85 A CA 0.984 53.106 52.037 0.142 0.000 0.770 85 A CB 0.212 19.254 19.000 0.070 0.000 1.008 85 A HN 0.857 nan 8.150 nan 0.000 0.497 86 G N -0.560 108.223 108.800 -0.029 0.000 2.343 86 G HA2 0.458 4.388 3.960 -0.050 0.000 0.289 86 G HA3 0.458 4.388 3.960 -0.050 0.000 0.289 86 G C -0.856 173.704 174.900 -0.565 0.000 1.295 86 G CA -0.132 44.767 45.100 -0.335 0.000 0.869 86 G HN 0.958 nan 8.290 nan 0.000 0.522 87 T N 0.760 114.914 114.554 -0.666 0.000 2.779 87 T HA 0.618 4.938 4.350 -0.050 0.000 0.280 87 T C -1.516 172.874 174.700 -0.517 0.000 0.987 87 T CA 0.012 61.840 62.100 -0.454 0.000 0.966 87 T CB 0.821 69.564 68.868 -0.209 0.000 0.933 87 T HN 0.394 nan 8.240 nan 0.000 0.442 88 Y N 1.895 122.286 120.300 0.151 0.000 2.426 88 Y HA 0.357 4.876 4.550 -0.052 0.000 0.325 88 Y C 0.097 176.245 175.900 0.414 0.000 0.989 88 Y CA -1.424 56.886 58.100 0.349 0.000 1.284 88 Y CB 0.652 39.397 38.460 0.476 0.000 1.104 88 Y HN 0.505 nan 8.280 nan 0.000 0.481 89 D N 2.619 123.235 120.400 0.360 0.000 2.304 89 D HA 0.285 4.895 4.640 -0.050 0.000 0.247 89 D C -0.473 175.852 176.300 0.042 0.000 1.089 89 D CA 0.273 54.353 54.000 0.135 0.000 0.910 89 D CB 1.011 41.837 40.800 0.042 0.000 1.199 89 D HN 0.524 nan 8.370 nan 0.000 0.426 90 Y N -1.647 118.456 120.300 -0.327 0.000 2.655 90 Y HA 0.603 5.124 4.550 -0.049 0.000 0.336 90 Y C -0.605 175.129 175.900 -0.277 0.000 1.154 90 Y CA -1.099 56.599 58.100 -0.669 0.000 1.055 90 Y CB 1.412 38.916 38.460 -1.593 0.000 1.295 90 Y HN 0.480 nan 8.280 nan 0.000 0.465 91 H N -0.410 118.558 119.070 -0.170 0.000 2.966 91 H HA 0.565 5.090 4.556 -0.052 0.000 0.330 91 H C -1.455 173.938 175.328 0.109 0.000 1.292 91 H CA -1.308 54.717 56.048 -0.037 0.000 1.127 91 H CB 1.559 31.243 29.762 -0.130 0.000 1.863 91 H HN 1.075 nan 8.280 nan 0.000 0.543 92 C N 2.256 121.637 119.300 0.135 0.000 2.307 92 C HA 0.274 4.704 4.460 -0.050 0.000 0.340 92 C C 1.806 176.818 174.990 0.036 0.000 1.275 92 C CA 0.365 59.412 59.018 0.049 0.000 1.811 92 C CB -0.354 27.411 27.740 0.041 0.000 2.372 92 C HN 0.882 nan 8.230 nan 0.000 0.531 93 T N 6.132 120.679 114.554 -0.013 0.000 2.652 93 T HA -0.090 4.230 4.350 -0.050 0.000 0.267 93 T C -0.666 174.014 174.700 -0.034 0.000 1.039 93 T CA 2.346 64.501 62.100 0.093 0.000 1.153 93 T CB -0.932 67.978 68.868 0.069 0.000 0.863 93 T HN 0.785 nan 8.240 nan 0.000 0.428 94 P HA -0.032 nan 4.420 nan 0.000 0.225 94 P C -0.193 176.833 177.300 -0.457 0.000 1.156 94 P CA 1.199 64.067 63.100 -0.387 0.000 0.787 94 P CB -0.150 31.179 31.700 -0.618 0.000 0.802 95 H N 0.258 119.217 119.070 -0.185 0.000 2.317 95 H HA 0.233 4.765 4.556 -0.041 0.000 0.231 95 H C -1.778 173.112 175.328 -0.729 0.000 1.442 95 H CA -1.892 53.777 56.048 -0.631 0.000 1.336 95 H CB 0.709 30.033 29.762 -0.730 0.000 1.533 95 H HN 0.127 nan 8.280 nan 0.000 0.522 96 P HA -0.153 nan 4.420 nan 0.000 0.237 96 P C 1.053 178.273 177.300 -0.134 0.000 1.178 96 P CA 0.513 63.534 63.100 -0.131 0.000 0.766 96 P CB -0.182 31.443 31.700 -0.125 0.000 0.876 97 F N -1.589 118.393 119.950 0.052 0.000 2.451 97 F HA 0.139 4.659 4.527 -0.012 0.000 0.299 97 F C 1.081 176.891 175.800 0.017 0.000 1.101 97 F CA -0.220 57.791 58.000 0.019 0.000 1.436 97 F CB -1.649 37.359 39.000 0.013 0.000 1.074 97 F HN -0.268 nan 8.300 nan 0.000 0.553 98 M N 2.815 122.278 119.600 -0.228 0.000 2.156 98 M HA 0.322 4.772 4.480 -0.050 0.000 0.345 98 M C -0.365 175.985 176.300 0.084 0.000 1.398 98 M CA 0.259 55.490 55.300 -0.115 0.000 1.148 98 M CB 0.629 32.982 32.600 -0.412 0.000 1.663 98 M HN -0.042 nan 8.290 nan 0.000 0.464 99 R N 1.950 122.524 120.500 0.123 0.000 2.750 99 R HA 0.856 5.166 4.340 -0.050 0.000 0.281 99 R C -0.340 175.903 176.300 -0.095 0.000 0.972 99 R CA -0.683 55.423 56.100 0.010 0.000 0.912 99 R CB 2.239 32.520 30.300 -0.032 0.000 1.187 99 R HN 0.879 nan 8.270 nan 0.000 0.464 100 G N 0.712 109.114 108.800 -0.664 0.000 2.687 100 G HA2 0.615 4.545 3.960 -0.050 0.000 0.291 100 G HA3 0.615 4.545 3.960 -0.050 0.000 0.291 100 G C -1.513 172.874 174.900 -0.855 0.000 1.420 100 G CA -0.711 43.886 45.100 -0.839 0.000 0.796 100 G HN 0.469 nan 8.290 nan 0.000 0.485 101 K N -1.274 118.953 120.400 -0.289 0.000 2.532 101 K HA 0.709 4.998 4.320 -0.050 0.000 0.265 101 K C -1.826 174.923 176.600 0.249 0.000 0.948 101 K CA -0.866 55.452 56.287 0.051 0.000 0.842 101 K CB 2.395 34.892 32.500 -0.004 0.000 1.392 101 K HN 0.357 nan 8.250 nan 0.000 0.436 102 V N 1.966 122.074 119.914 0.325 0.000 2.384 102 V HA 0.309 4.399 4.120 -0.050 0.000 0.287 102 V C -0.643 175.414 176.094 -0.062 0.000 1.020 102 V CA -0.868 61.471 62.300 0.065 0.000 0.850 102 V CB 1.581 33.343 31.823 -0.102 0.000 0.987 102 V HN 0.580 nan 8.190 nan 0.000 0.436 103 V N 5.971 125.725 119.914 -0.266 0.000 2.328 103 V HA 0.375 4.465 4.120 -0.050 0.000 0.278 103 V C -0.040 175.923 176.094 -0.218 0.000 1.021 103 V CA -0.521 61.589 62.300 -0.317 0.000 0.838 103 V CB 1.621 33.058 31.823 -0.643 0.000 0.999 103 V HN 0.620 nan 8.190 nan 0.000 0.447 104 V N 6.449 126.309 119.914 -0.090 0.000 2.394 104 V HA 0.582 4.672 4.120 -0.050 0.000 0.282 104 V C 0.172 176.279 176.094 0.022 0.000 1.031 104 V CA -0.273 62.018 62.300 -0.015 0.000 0.881 104 V CB 1.166 33.060 31.823 0.118 0.000 0.982 104 V HN 1.067 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.220 120.200 0.034 0.000 2.725 105 E HA 0.000 4.320 4.350 -0.050 0.000 0.291 105 E CA 0.000 56.426 56.400 0.044 0.000 0.976 105 E CB 0.000 29.737 29.700 0.062 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440