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 2j57_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 0.000 176.242 176.300 -0.097 0.000 2.045 1 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 1 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 2 K N -0.461 119.842 120.400 -0.161 0.000 2.387 2 K HA 0.683 5.004 4.320 0.001 0.000 0.203 2 K C -0.601 175.828 176.600 -0.284 0.000 1.030 2 K CA 0.230 56.404 56.287 -0.189 0.000 1.099 2 K CB 1.487 33.846 32.500 -0.236 0.000 0.863 2 K HN 0.519 nan 8.250 nan 0.000 0.529 3 A N 0.669 123.293 122.820 -0.327 0.000 2.594 3 A HA 0.490 4.811 4.320 0.001 0.000 0.296 3 A C -0.588 176.802 177.584 -0.323 0.000 1.061 3 A CA -0.780 50.989 52.037 -0.447 0.000 0.689 3 A CB 1.051 19.576 19.000 -0.792 0.000 1.280 3 A HN 0.084 nan 8.150 nan 0.000 0.406 4 T N -1.226 113.154 114.554 -0.289 0.000 2.927 4 T HA 0.807 5.158 4.350 0.001 0.000 0.286 4 T C -0.401 174.153 174.700 -0.243 0.000 1.040 4 T CA -0.636 61.334 62.100 -0.217 0.000 1.010 4 T CB 1.184 69.961 68.868 -0.151 0.000 1.177 4 T HN 0.618 nan 8.240 nan 0.000 0.546 5 I N 1.998 122.454 120.570 -0.189 0.000 2.464 5 I HA 0.279 4.450 4.170 0.001 0.000 0.277 5 I C -1.852 174.161 176.117 -0.172 0.000 1.040 5 I CA -2.268 58.908 61.300 -0.207 0.000 1.153 5 I CB 1.636 39.557 38.000 -0.131 0.000 1.274 5 I HN 0.483 nan 8.210 nan 0.000 0.469 6 P HA -0.189 nan 4.420 nan 0.000 0.216 6 P C 0.512 177.730 177.300 -0.138 0.000 1.167 6 P CA 1.278 64.284 63.100 -0.156 0.000 0.914 6 P CB 0.244 31.849 31.700 -0.159 0.000 0.793 7 S N -1.312 114.322 115.700 -0.111 0.000 2.478 7 S HA 0.175 4.646 4.470 0.001 0.000 0.312 7 S C 1.022 175.671 174.600 0.082 0.000 1.094 7 S CA -0.675 57.520 58.200 -0.009 0.000 1.081 7 S CB 0.618 63.855 63.200 0.063 0.000 1.007 7 S HN -0.110 nan 8.310 nan 0.000 0.475 8 E N 2.346 122.600 120.200 0.091 0.000 2.065 8 E HA -0.103 4.247 4.350 0.001 0.000 0.201 8 E C 1.038 177.797 176.600 0.265 0.000 1.016 8 E CA 1.424 57.909 56.400 0.142 0.000 0.818 8 E CB -0.283 29.463 29.700 0.075 0.000 0.749 8 E HN 0.752 nan 8.360 nan 0.000 0.453 9 S N 0.021 115.860 115.700 0.232 0.000 2.718 9 S HA 0.548 5.018 4.470 0.001 0.000 0.300 9 S C -2.755 172.040 174.600 0.324 0.000 1.117 9 S CA -1.744 56.587 58.200 0.219 0.000 1.002 9 S CB 2.018 65.291 63.200 0.121 0.000 1.092 9 S HN -0.250 nan 8.310 nan 0.000 0.542 10 P HA 0.338 nan 4.420 nan 0.000 0.269 10 P C -0.864 176.552 177.300 0.192 0.000 1.209 10 P CA -0.237 62.950 63.100 0.145 0.000 0.776 10 P CB -0.002 31.709 31.700 0.019 0.000 0.876 11 F N -0.480 119.536 119.950 0.111 0.000 2.603 11 F HA 0.820 5.348 4.527 0.001 0.000 0.317 11 F C -0.393 175.449 175.800 0.070 0.000 1.066 11 F CA -2.076 55.968 58.000 0.074 0.000 0.941 11 F CB 0.672 39.707 39.000 0.059 0.000 1.291 11 F HN 0.290 nan 8.300 nan 0.000 0.472 12 A N 1.091 124.050 122.820 0.233 0.000 2.520 12 A HA 0.468 4.788 4.320 0.001 0.000 0.245 12 A C 1.148 178.815 177.584 0.138 0.000 1.072 12 A CA 0.123 52.233 52.037 0.123 0.000 0.761 12 A CB -0.204 18.867 19.000 0.119 0.000 1.004 12 A HN 1.501 nan 8.150 nan 0.000 0.499 13 A N 2.506 125.347 122.820 0.035 0.000 2.216 13 A HA 0.253 4.574 4.320 0.001 0.000 0.214 13 A C 2.020 179.664 177.584 0.100 0.000 1.160 13 A CA 1.510 53.573 52.037 0.043 0.000 0.725 13 A CB -0.505 18.499 19.000 0.006 0.000 0.784 13 A HN 1.665 nan 8.150 nan 0.000 0.472 14 A N -0.351 122.528 122.820 0.099 0.000 2.209 14 A HA -0.022 4.299 4.320 0.001 0.000 0.212 14 A C 1.647 179.296 177.584 0.108 0.000 1.158 14 A CA 1.262 53.351 52.037 0.087 0.000 0.742 14 A CB -0.270 18.770 19.000 0.067 0.000 0.790 14 A HN 0.607 nan 8.150 nan 0.000 0.472 15 E N -0.750 119.553 120.200 0.171 0.000 2.447 15 E HA 0.121 4.472 4.350 0.001 0.000 0.195 15 E C -0.300 176.408 176.600 0.180 0.000 1.028 15 E CA -0.269 56.229 56.400 0.163 0.000 0.876 15 E CB 0.378 30.192 29.700 0.190 0.000 0.885 15 E HN 0.345 nan 8.360 nan 0.000 0.500 16 V N 1.941 121.997 119.914 0.237 0.000 2.686 16 V HA 0.198 4.318 4.120 0.001 0.000 0.295 16 V C 0.454 176.608 176.094 0.100 0.000 1.055 16 V CA -0.412 62.006 62.300 0.197 0.000 1.050 16 V CB 1.105 33.043 31.823 0.192 0.000 0.984 16 V HN 0.155 nan 8.190 nan 0.000 0.482 17 A N 3.899 126.759 122.820 0.068 0.000 2.371 17 A HA 0.354 4.675 4.320 0.001 0.000 0.257 17 A C 0.083 177.689 177.584 0.036 0.000 1.089 17 A CA -0.649 51.412 52.037 0.040 0.000 0.794 17 A CB 0.012 19.026 19.000 0.023 0.000 1.029 17 A HN 0.856 nan 8.150 nan 0.000 0.488 18 D N 0.611 121.028 120.400 0.028 0.000 2.472 18 D HA 0.356 4.997 4.640 0.001 0.000 0.237 18 D C 1.388 177.698 176.300 0.016 0.000 1.141 18 D CA 1.740 55.754 54.000 0.022 0.000 0.875 18 D CB 0.523 41.334 40.800 0.019 0.000 1.192 18 D HN 1.107 nan 8.370 nan 0.000 0.450 19 G N 0.715 109.523 108.800 0.012 0.000 2.245 19 G HA2 -0.260 3.701 3.960 0.001 0.000 0.264 19 G HA3 -0.260 3.701 3.960 0.001 0.000 0.264 19 G C 0.597 175.499 174.900 0.004 0.000 0.985 19 G CA 0.474 45.578 45.100 0.007 0.000 0.625 19 G HN 0.929 nan 8.290 nan 0.000 0.536 20 A N 0.087 122.912 122.820 0.009 0.000 2.520 20 A HA 0.512 4.832 4.320 0.001 0.000 0.235 20 A C 0.824 178.400 177.584 -0.013 0.000 1.065 20 A CA 0.458 52.498 52.037 0.005 0.000 0.764 20 A CB 0.031 19.044 19.000 0.022 0.000 1.002 20 A HN 1.035 nan 8.150 nan 0.000 0.502 21 I N 1.869 122.422 120.570 -0.028 0.000 2.769 21 I HA 0.094 4.265 4.170 0.001 0.000 0.285 21 I C -0.300 175.751 176.117 -0.110 0.000 1.173 21 I CA 0.659 61.921 61.300 -0.063 0.000 1.389 21 I CB -0.208 37.750 38.000 -0.070 0.000 1.404 21 I HN 0.211 nan 8.210 nan 0.000 0.544 22 V N 7.561 127.411 119.914 -0.107 0.000 2.525 22 V HA 0.304 4.425 4.120 0.001 0.000 0.299 22 V C -0.129 175.880 176.094 -0.141 0.000 1.034 22 V CA -0.735 61.490 62.300 -0.125 0.000 0.863 22 V CB 2.087 33.885 31.823 -0.043 0.000 0.999 22 V HN 0.356 nan 8.190 nan 0.000 0.423 23 V N 4.436 124.196 119.914 -0.256 0.000 2.348 23 V HA 0.367 4.488 4.120 0.001 0.000 0.270 23 V C 0.020 176.150 176.094 0.060 0.000 1.037 23 V CA -0.551 61.681 62.300 -0.113 0.000 0.872 23 V CB 1.142 32.836 31.823 -0.215 0.000 1.002 23 V HN 0.779 nan 8.190 nan 0.000 0.464 24 D N 4.437 124.901 120.400 0.107 0.000 2.283 24 D HA 0.532 5.172 4.640 0.001 0.000 0.248 24 D C -0.275 176.136 176.300 0.186 0.000 1.072 24 D CA -0.021 54.060 54.000 0.134 0.000 0.929 24 D CB 2.384 43.236 40.800 0.087 0.000 1.182 24 D HN 0.357 nan 8.370 nan 0.000 0.433 25 I N 0.820 121.488 120.570 0.163 0.000 2.418 25 I HA 0.613 4.784 4.170 0.001 0.000 0.287 25 I C -0.209 175.937 176.117 0.048 0.000 1.008 25 I CA -0.568 60.784 61.300 0.087 0.000 1.104 25 I CB 1.792 39.830 38.000 0.063 0.000 1.264 25 I HN 0.275 nan 8.210 nan 0.000 0.438 26 A N 4.768 127.584 122.820 -0.007 0.000 2.605 26 A HA 0.647 4.968 4.320 0.001 0.000 0.294 26 A C -0.316 177.268 177.584 -0.000 0.000 1.062 26 A CA -0.709 51.346 52.037 0.030 0.000 0.682 26 A CB 1.330 20.358 19.000 0.047 0.000 1.278 26 A HN 0.601 nan 8.150 nan 0.000 0.410 27 K N 1.521 121.940 120.400 0.032 0.000 3.069 27 K HA -0.176 4.145 4.320 0.001 0.000 0.267 27 K C 0.245 176.854 176.600 0.014 0.000 1.082 27 K CA 1.075 57.377 56.287 0.024 0.000 0.782 27 K CB -1.619 30.890 32.500 0.015 0.000 1.230 27 K HN 1.641 nan 8.250 nan 0.000 0.488 28 M N -2.830 116.773 119.600 0.005 0.000 2.732 28 M HA -0.204 4.277 4.480 0.001 0.000 0.207 28 M C -0.311 175.927 176.300 -0.103 0.000 0.513 28 M CA 1.534 56.834 55.300 -0.000 0.000 0.652 28 M CB -2.133 30.559 32.600 0.153 0.000 2.410 28 M HN 0.324 nan 8.290 nan 0.000 0.660 29 K N -0.639 119.634 120.400 -0.211 0.000 2.464 29 K HA 0.603 4.924 4.320 0.001 0.000 0.253 29 K C -0.923 175.548 176.600 -0.215 0.000 0.933 29 K CA -0.662 55.519 56.287 -0.178 0.000 0.801 29 K CB 1.904 34.390 32.500 -0.025 0.000 1.271 29 K HN -0.081 nan 8.250 nan 0.000 0.430 30 Y N 1.851 122.156 120.300 0.008 0.000 2.402 30 Y HA 0.005 4.556 4.550 0.001 0.000 0.333 30 Y C 1.324 177.275 175.900 0.086 0.000 1.076 30 Y CA 0.095 58.257 58.100 0.103 0.000 1.299 30 Y CB 0.614 39.186 38.460 0.186 0.000 1.197 30 Y HN 0.665 nan 8.280 nan 0.000 0.517 31 E N 1.185 121.524 120.200 0.233 0.000 2.347 31 E HA -0.035 4.315 4.350 0.001 0.000 0.196 31 E C -0.151 176.524 176.600 0.125 0.000 1.008 31 E CA 0.863 57.345 56.400 0.137 0.000 0.852 31 E CB 0.205 29.964 29.700 0.099 0.000 0.783 31 E HN 0.518 nan 8.360 nan 0.000 0.505 32 T N 2.108 116.754 114.554 0.154 0.000 3.150 32 T HA 0.138 4.489 4.350 0.001 0.000 0.383 32 T C -2.132 172.655 174.700 0.145 0.000 1.313 32 T CA -1.256 60.914 62.100 0.116 0.000 1.235 32 T CB 1.508 70.418 68.868 0.071 0.000 1.088 32 T HN -0.007 nan 8.240 nan 0.000 0.556 33 P HA 0.025 nan 4.420 nan 0.000 0.229 33 P C 0.233 177.545 177.300 0.021 0.000 1.160 33 P CA 0.663 63.808 63.100 0.075 0.000 0.777 33 P CB 0.624 32.362 31.700 0.064 0.000 0.814 34 E N 0.274 120.498 120.200 0.039 0.000 2.235 34 E HA 0.403 4.753 4.350 0.001 0.000 0.252 34 E C -1.566 175.042 176.600 0.013 0.000 0.886 34 E CA -0.929 55.471 56.400 0.001 0.000 0.767 34 E CB 0.651 30.364 29.700 0.021 0.000 1.205 34 E HN -0.128 nan 8.360 nan 0.000 0.421 35 L N 5.296 126.489 121.223 -0.049 0.000 2.313 35 L HA 0.384 4.725 4.340 0.001 0.000 0.283 35 L C -1.220 175.533 176.870 -0.194 0.000 1.013 35 L CA -0.478 54.336 54.840 -0.045 0.000 0.816 35 L CB 1.162 43.196 42.059 -0.042 0.000 1.236 35 L HN 0.565 nan 8.230 nan 0.000 0.419 36 H N 5.217 124.262 119.070 -0.042 0.000 2.552 36 H HA 0.554 5.111 4.556 0.001 0.000 0.311 36 H C -0.287 175.005 175.328 -0.061 0.000 1.071 36 H CA -0.371 55.645 56.048 -0.053 0.000 1.307 36 H CB 1.508 31.248 29.762 -0.037 0.000 1.416 36 H HN 0.603 nan 8.280 nan 0.000 0.464 37 V N 0.517 120.425 119.914 -0.010 0.000 3.158 37 V HA 0.562 4.682 4.120 0.001 0.000 0.315 37 V C -0.289 175.814 176.094 0.015 0.000 1.148 37 V CA -1.207 61.087 62.300 -0.010 0.000 1.042 37 V CB 2.477 34.268 31.823 -0.053 0.000 1.101 37 V HN 0.577 nan 8.190 nan 0.000 0.448 38 K N 0.642 121.058 120.400 0.027 0.000 2.118 38 K HA 0.680 5.000 4.320 0.001 0.000 0.254 38 K C -0.804 175.830 176.600 0.057 0.000 0.961 38 K CA -0.848 55.461 56.287 0.037 0.000 0.876 38 K CB 2.141 34.660 32.500 0.031 0.000 1.077 38 K HN 0.544 nan 8.250 nan 0.000 0.440 39 V N 1.437 121.390 119.914 0.065 0.000 2.843 39 V HA -0.034 4.087 4.120 0.001 0.000 0.305 39 V C 1.567 177.704 176.094 0.072 0.000 1.120 39 V CA 1.745 64.096 62.300 0.086 0.000 1.254 39 V CB -0.011 31.855 31.823 0.072 0.000 0.901 39 V HN 1.175 nan 8.190 nan 0.000 0.503 40 G N 2.913 111.762 108.800 0.080 0.000 2.234 40 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 40 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 40 G C -0.022 174.914 174.900 0.060 0.000 0.987 40 G CA 0.193 45.326 45.100 0.055 0.000 0.625 40 G HN 0.720 nan 8.290 nan 0.000 0.532 41 D N 1.499 121.951 120.400 0.088 0.000 2.390 41 D HA 0.462 5.103 4.640 0.001 0.000 0.249 41 D C 0.396 176.769 176.300 0.122 0.000 1.144 41 D CA 0.586 54.636 54.000 0.082 0.000 0.880 41 D CB 1.057 41.898 40.800 0.069 0.000 1.182 41 D HN 0.087 nan 8.370 nan 0.000 0.451 42 T N 2.029 116.622 114.554 0.065 0.000 2.727 42 T HA 0.263 4.613 4.350 0.001 0.000 0.298 42 T C 0.331 175.056 174.700 0.042 0.000 0.942 42 T CA -0.605 61.527 62.100 0.054 0.000 0.997 42 T CB 0.594 69.465 68.868 0.005 0.000 0.917 42 T HN -0.012 nan 8.240 nan 0.000 0.487 43 V N 4.631 124.594 119.914 0.082 0.000 2.498 43 V HA 0.339 4.459 4.120 0.001 0.000 0.279 43 V C 0.657 176.650 176.094 -0.168 0.000 1.048 43 V CA -0.464 61.760 62.300 -0.126 0.000 0.967 43 V CB 1.147 32.803 31.823 -0.279 0.000 0.988 43 V HN 0.867 nan 8.190 nan 0.000 0.473 44 T N 4.850 119.273 114.554 -0.220 0.000 2.786 44 T HA 0.361 4.712 4.350 0.001 0.000 0.283 44 T C -0.502 174.088 174.700 -0.184 0.000 0.992 44 T CA -0.308 61.759 62.100 -0.056 0.000 0.954 44 T CB 0.671 69.585 68.868 0.077 0.000 0.934 44 T HN 0.576 nan 8.240 nan 0.000 0.440 45 W N 3.484 124.851 121.300 0.111 0.000 2.316 45 W HA 0.576 5.237 4.660 0.003 0.000 0.321 45 W C -0.261 176.301 176.519 0.072 0.000 1.203 45 W CA -0.807 56.610 57.345 0.121 0.000 1.214 45 W CB 0.586 30.144 29.460 0.164 0.000 1.169 45 W HN 0.435 nan 8.180 nan 0.000 0.561 46 I N 3.091 123.808 120.570 0.245 0.000 2.534 46 I HA 0.058 4.229 4.170 0.001 0.000 0.288 46 I C -0.122 176.087 176.117 0.154 0.000 1.077 46 I CA -0.797 60.583 61.300 0.133 0.000 1.051 46 I CB 1.833 39.871 38.000 0.063 0.000 1.234 46 I HN 0.213 nan 8.210 nan 0.000 0.425 47 N N 5.348 124.126 118.700 0.130 0.000 2.411 47 N HA 0.210 4.951 4.740 0.001 0.000 0.259 47 N C 0.425 175.999 175.510 0.107 0.000 1.103 47 N CA -0.192 52.948 53.050 0.149 0.000 0.954 47 N CB 0.884 39.463 38.487 0.153 0.000 1.085 47 N HN 0.355 nan 8.380 nan 0.000 0.485 48 R N 1.760 122.326 120.500 0.111 0.000 2.359 48 R HA 0.152 4.493 4.340 0.001 0.000 0.231 48 R C -0.226 176.121 176.300 0.078 0.000 0.913 48 R CA 0.087 56.235 56.100 0.080 0.000 1.075 48 R CB -0.501 29.841 30.300 0.071 0.000 1.087 48 R HN 0.750 nan 8.270 nan 0.000 0.515 49 E N -2.107 118.152 120.200 0.100 0.000 2.433 49 E HA 0.635 4.986 4.350 0.001 0.000 0.273 49 E C -0.124 176.504 176.600 0.047 0.000 0.950 49 E CA -0.614 55.834 56.400 0.081 0.000 0.796 49 E CB 1.122 30.889 29.700 0.111 0.000 1.330 49 E HN -0.182 nan 8.360 nan 0.000 0.455 50 A N 1.044 123.878 122.820 0.024 0.000 1.969 50 A HA -0.046 4.275 4.320 0.001 0.000 0.218 50 A C 1.255 178.815 177.584 -0.041 0.000 1.169 50 A CA 0.868 52.903 52.037 -0.003 0.000 0.635 50 A CB -0.489 18.511 19.000 0.001 0.000 0.810 50 A HN 0.628 nan 8.150 nan 0.000 0.445 51 M N 1.494 121.062 119.600 -0.054 0.000 2.474 51 M HA 0.185 4.666 4.480 0.001 0.000 0.352 51 M C -2.657 173.409 176.300 -0.390 0.000 1.690 51 M CA -2.237 52.967 55.300 -0.159 0.000 1.112 51 M CB -0.090 32.441 32.600 -0.115 0.000 2.062 51 M HN -0.099 nan 8.290 nan 0.000 0.461 52 P HA 0.070 nan 4.420 nan 0.000 0.266 52 P C -1.264 175.718 177.300 -0.529 0.000 1.195 52 P CA 0.528 63.445 63.100 -0.305 0.000 0.768 52 P CB 0.426 32.022 31.700 -0.174 0.000 0.838 53 H N 1.356 120.393 119.070 -0.055 0.000 2.946 53 H HA 0.457 5.015 4.556 0.002 0.000 0.365 53 H C -0.046 175.213 175.328 -0.115 0.000 1.197 53 H CA -0.456 55.535 56.048 -0.096 0.000 1.131 53 H CB 2.263 31.989 29.762 -0.060 0.000 1.849 53 H HN 0.480 nan 8.280 nan 0.000 0.555 54 N N -0.285 118.416 118.700 0.002 0.000 3.157 54 N HA 0.359 5.100 4.740 0.001 0.000 0.291 54 N C -1.100 174.335 175.510 -0.124 0.000 1.515 54 N CA -0.542 52.432 53.050 -0.126 0.000 0.807 54 N CB 1.604 39.957 38.487 -0.223 0.000 1.672 54 N HN 0.357 nan 8.380 nan 0.000 0.592 55 V N -2.781 116.919 119.914 -0.356 0.000 2.715 55 V HA 0.655 4.776 4.120 0.001 0.000 0.310 55 V C -0.779 175.108 176.094 -0.345 0.000 1.054 55 V CA -0.562 61.442 62.300 -0.494 0.000 0.928 55 V CB 1.255 32.363 31.823 -1.192 0.000 1.007 55 V HN 0.976 nan 8.190 nan 0.000 0.437 56 H N 3.536 122.271 119.070 -0.559 0.000 3.240 56 H HA 0.582 5.138 4.556 0.000 0.000 0.326 56 H C -2.048 173.030 175.328 -0.417 0.000 1.015 56 H CA -0.773 55.003 56.048 -0.453 0.000 1.504 56 H CB 1.199 30.573 29.762 -0.647 0.000 1.754 56 H HN 0.667 nan 8.280 nan 0.000 0.505 57 F N 4.837 124.899 119.950 0.187 0.000 2.420 57 F HA 0.245 4.773 4.527 0.001 0.000 0.342 57 F C 0.538 176.504 175.800 0.276 0.000 1.113 57 F CA -0.785 57.333 58.000 0.196 0.000 1.059 57 F CB 1.284 40.359 39.000 0.125 0.000 1.128 57 F HN 0.262 nan 8.300 nan 0.000 0.475 58 V N 0.985 121.110 119.914 0.351 0.000 3.185 58 V HA 0.673 4.794 4.120 0.001 0.000 0.305 58 V C 0.615 176.843 176.094 0.224 0.000 1.090 58 V CA -1.412 61.054 62.300 0.276 0.000 1.107 58 V CB 0.290 32.208 31.823 0.157 0.000 1.061 58 V HN 1.006 nan 8.190 nan 0.000 0.480 59 A N 2.415 125.338 122.820 0.171 0.000 2.608 59 A HA 0.412 4.733 4.320 0.001 0.000 0.239 59 A C 1.646 179.294 177.584 0.108 0.000 1.018 59 A CA 0.853 52.959 52.037 0.115 0.000 0.766 59 A CB -1.225 17.827 19.000 0.088 0.000 0.928 59 A HN 2.882 nan 8.150 nan 0.000 0.512 60 G N 0.804 109.656 108.800 0.087 0.000 2.175 60 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 60 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 60 G C 0.791 175.761 174.900 0.117 0.000 0.982 60 G CA 0.641 45.793 45.100 0.087 0.000 0.641 60 G HN 1.289 nan 8.290 nan 0.000 0.527 61 V N 0.351 120.352 119.914 0.144 0.000 2.341 61 V HA 0.250 4.371 4.120 0.001 0.000 0.240 61 V C 2.471 178.594 176.094 0.049 0.000 1.035 61 V CA 1.930 64.361 62.300 0.218 0.000 1.033 61 V CB -0.212 31.826 31.823 0.358 0.000 0.678 61 V HN 0.323 nan 8.190 nan 0.000 0.464 62 L N -1.107 120.053 121.223 -0.104 0.000 2.638 62 L HA 0.535 4.875 4.340 0.001 0.000 0.232 62 L C 0.882 177.637 176.870 -0.193 0.000 1.099 62 L CA 0.702 55.346 54.840 -0.327 0.000 0.883 62 L CB 0.482 42.236 42.059 -0.507 0.000 1.136 62 L HN 0.511 nan 8.230 nan 0.000 0.492 63 G N -0.621 108.128 108.800 -0.086 0.000 2.500 63 G HA2 0.155 4.115 3.960 0.001 0.000 0.299 63 G HA3 0.155 4.115 3.960 0.001 0.000 0.299 63 G C -0.367 174.528 174.900 -0.008 0.000 1.242 63 G CA -0.349 44.720 45.100 -0.053 0.000 0.859 63 G HN -0.065 nan 8.290 nan 0.000 0.481 64 E N -0.266 119.932 120.200 -0.002 0.000 2.170 64 E HA 0.320 4.671 4.350 0.001 0.000 0.191 64 E C 1.507 178.120 176.600 0.021 0.000 0.981 64 E CA 0.590 56.999 56.400 0.016 0.000 0.830 64 E CB 0.234 29.941 29.700 0.012 0.000 0.775 64 E HN 0.613 nan 8.360 nan 0.000 0.470 65 A N 1.401 124.225 122.820 0.007 0.000 2.407 65 A HA 0.503 4.824 4.320 0.001 0.000 0.248 65 A C 0.203 177.806 177.584 0.032 0.000 1.082 65 A CA -0.047 51.997 52.037 0.012 0.000 0.785 65 A CB 0.277 19.272 19.000 -0.008 0.000 1.020 65 A HN 0.220 nan 8.150 nan 0.000 0.489 66 A N 1.395 124.250 122.820 0.058 0.000 2.462 66 A HA 0.455 4.775 4.320 0.001 0.000 0.243 66 A C 0.072 177.680 177.584 0.040 0.000 1.076 66 A CA -0.175 51.924 52.037 0.103 0.000 0.773 66 A CB -0.056 19.036 19.000 0.153 0.000 1.010 66 A HN 1.052 nan 8.150 nan 0.000 0.493 67 L N 2.456 123.728 121.223 0.082 0.000 2.261 67 L HA 0.303 4.643 4.340 0.001 0.000 0.289 67 L C -0.164 176.689 176.870 -0.028 0.000 1.059 67 L CA -0.119 54.740 54.840 0.032 0.000 0.816 67 L CB 0.438 42.520 42.059 0.037 0.000 1.191 67 L HN 0.673 nan 8.230 nan 0.000 0.431 68 K N 4.595 124.874 120.400 -0.203 0.000 2.357 68 K HA 0.343 4.663 4.320 0.001 0.000 0.251 68 K C 0.391 176.826 176.600 -0.274 0.000 1.069 68 K CA -0.471 55.571 56.287 -0.408 0.000 0.994 68 K CB 1.211 33.418 32.500 -0.489 0.000 1.411 68 K HN 0.689 nan 8.250 nan 0.000 0.450 69 G N 3.618 112.242 108.800 -0.294 0.000 2.630 69 G HA2 0.057 4.017 3.960 0.001 0.000 0.236 69 G HA3 0.057 4.017 3.960 0.001 0.000 0.236 69 G C -2.049 172.587 174.900 -0.440 0.000 1.248 69 G CA -0.784 44.022 45.100 -0.490 0.000 0.844 69 G HN 0.287 nan 8.290 nan 0.000 0.588 70 P HA 0.112 nan 4.420 nan 0.000 0.272 70 P C -0.186 176.938 177.300 -0.295 0.000 1.230 70 P CA -0.395 62.531 63.100 -0.289 0.000 0.788 70 P CB 0.666 32.255 31.700 -0.186 0.000 0.949 71 M N 2.065 121.553 119.600 -0.188 0.000 2.188 71 M HA 0.233 4.714 4.480 0.001 0.000 0.354 71 M C 0.470 176.702 176.300 -0.113 0.000 1.342 71 M CA 0.266 55.475 55.300 -0.152 0.000 1.117 71 M CB -0.567 31.955 32.600 -0.131 0.000 1.670 71 M HN 0.337 nan 8.290 nan 0.000 0.466 72 M N 3.575 123.123 119.600 -0.087 0.000 2.108 72 M HA 0.239 4.720 4.480 0.001 0.000 0.354 72 M C 0.545 176.822 176.300 -0.038 0.000 1.229 72 M CA -0.089 55.185 55.300 -0.044 0.000 1.081 72 M CB 0.892 33.494 32.600 0.004 0.000 1.606 72 M HN 0.482 nan 8.290 nan 0.000 0.467 73 K N 1.641 122.019 120.400 -0.035 0.000 2.233 73 K HA 0.220 4.540 4.320 0.001 0.000 0.239 73 K C 0.049 176.646 176.600 -0.005 0.000 1.064 73 K CA -0.624 55.646 56.287 -0.029 0.000 0.884 73 K CB 0.402 32.889 32.500 -0.022 0.000 1.166 73 K HN 0.472 nan 8.250 nan 0.000 0.512 74 K N 1.943 122.344 120.400 0.001 0.000 2.453 74 K HA -0.129 4.192 4.320 0.001 0.000 0.280 74 K C -0.569 176.042 176.600 0.019 0.000 1.045 74 K CA 0.698 56.997 56.287 0.020 0.000 1.059 74 K CB 0.158 32.669 32.500 0.018 0.000 0.901 74 K HN 0.480 nan 8.250 nan 0.000 0.475 75 E N 0.942 121.158 120.200 0.026 0.000 3.181 75 E HA -0.217 4.134 4.350 0.001 0.000 0.293 75 E C -0.837 175.760 176.600 -0.006 0.000 0.936 75 E CA 0.938 57.349 56.400 0.019 0.000 0.975 75 E CB -1.481 28.233 29.700 0.024 0.000 1.496 75 E HN 0.740 nan 8.360 nan 0.000 0.429 76 Q N -0.485 119.300 119.800 -0.024 0.000 2.204 76 Q HA 0.792 5.132 4.340 0.001 0.000 0.254 76 Q C -0.117 175.802 176.000 -0.136 0.000 0.981 76 Q CA -0.143 55.608 55.803 -0.087 0.000 0.897 76 Q CB 2.080 30.782 28.738 -0.061 0.000 1.273 76 Q HN 0.220 nan 8.270 nan 0.000 0.464 77 A N 1.111 123.710 122.820 -0.368 0.000 2.515 77 A HA 0.747 5.067 4.320 0.001 0.000 0.296 77 A C -2.118 175.139 177.584 -0.545 0.000 1.094 77 A CA -0.463 51.299 52.037 -0.458 0.000 0.718 77 A CB 1.531 20.116 19.000 -0.691 0.000 1.307 77 A HN 0.694 nan 8.150 nan 0.000 0.408 78 Y N 0.551 120.701 120.300 -0.250 0.000 2.436 78 Y HA 0.536 5.088 4.550 0.003 0.000 0.327 78 Y C -0.825 175.280 175.900 0.342 0.000 1.138 78 Y CA -0.257 57.874 58.100 0.052 0.000 1.042 78 Y CB 1.838 40.336 38.460 0.064 0.000 1.302 78 Y HN 0.737 nan 8.280 nan 0.000 0.439 79 S N 6.092 121.759 115.700 -0.055 0.000 2.532 79 S HA 0.789 5.259 4.470 0.001 0.000 0.301 79 S C -1.251 173.213 174.600 -0.227 0.000 1.083 79 S CA -0.882 57.336 58.200 0.030 0.000 1.025 79 S CB 1.799 65.064 63.200 0.109 0.000 1.056 79 S HN 0.595 nan 8.310 nan 0.000 0.494 80 L N 1.869 123.097 121.223 0.008 0.000 2.385 80 L HA 0.477 4.817 4.340 0.001 0.000 0.273 80 L C -0.394 176.325 176.870 -0.250 0.000 0.990 80 L CA -0.681 54.018 54.840 -0.235 0.000 0.821 80 L CB 2.096 43.916 42.059 -0.397 0.000 1.279 80 L HN 0.567 nan 8.230 nan 0.000 0.412 81 T N 2.544 116.929 114.554 -0.282 0.000 2.729 81 T HA 0.397 4.748 4.350 0.001 0.000 0.296 81 T C -0.333 174.203 174.700 -0.274 0.000 0.928 81 T CA -0.058 61.942 62.100 -0.166 0.000 1.045 81 T CB -0.104 68.695 68.868 -0.115 0.000 0.902 81 T HN 0.092 nan 8.240 nan 0.000 0.500 82 F N 2.844 122.770 119.950 -0.038 0.000 2.421 82 F HA 0.266 4.794 4.527 0.001 0.000 0.358 82 F C 1.918 177.713 175.800 -0.009 0.000 1.115 82 F CA -0.745 57.236 58.000 -0.032 0.000 1.160 82 F CB 0.992 40.022 39.000 0.048 0.000 1.123 82 F HN 0.617 nan 8.300 nan 0.000 0.508 83 T N -1.534 113.067 114.554 0.078 0.000 3.040 83 T HA 0.208 4.558 4.350 0.001 0.000 0.250 83 T C 0.300 175.051 174.700 0.085 0.000 1.058 83 T CA -0.006 62.122 62.100 0.047 0.000 0.988 83 T CB 0.119 68.974 68.868 -0.022 0.000 0.993 83 T HN 0.561 nan 8.240 nan 0.000 0.519 84 E N 0.028 120.321 120.200 0.155 0.000 2.356 84 E HA 0.631 4.981 4.350 0.001 0.000 0.275 84 E C -1.102 175.656 176.600 0.262 0.000 0.904 84 E CA -1.013 55.490 56.400 0.172 0.000 0.757 84 E CB 2.422 32.210 29.700 0.147 0.000 1.232 84 E HN 0.328 nan 8.360 nan 0.000 0.442 85 A N 1.297 124.216 122.820 0.166 0.000 2.406 85 A HA 0.669 4.989 4.320 0.001 0.000 0.243 85 A C 0.503 178.112 177.584 0.043 0.000 1.082 85 A CA 0.921 53.020 52.037 0.103 0.000 0.786 85 A CB 0.148 19.178 19.000 0.051 0.000 1.029 85 A HN 0.824 nan 8.150 nan 0.000 0.495 86 G N -0.707 108.012 108.800 -0.134 0.000 2.357 86 G HA2 0.372 4.333 3.960 0.001 0.000 0.643 86 G HA3 0.372 4.333 3.960 0.001 0.000 0.643 86 G C -0.612 173.846 174.900 -0.737 0.000 1.358 86 G CA -0.348 44.533 45.100 -0.366 0.000 0.986 86 G HN 1.158 nan 8.290 nan 0.000 0.620 87 T N 1.041 115.218 114.554 -0.629 0.000 2.767 87 T HA 0.581 4.932 4.350 0.001 0.000 0.288 87 T C -1.078 173.330 174.700 -0.487 0.000 0.963 87 T CA 0.096 61.899 62.100 -0.494 0.000 1.019 87 T CB 0.783 69.522 68.868 -0.216 0.000 0.923 87 T HN 0.447 nan 8.240 nan 0.000 0.468 88 Y N 1.845 122.233 120.300 0.147 0.000 2.575 88 Y HA 0.329 4.880 4.550 0.001 0.000 0.326 88 Y C 0.237 176.401 175.900 0.441 0.000 0.979 88 Y CA -1.766 56.533 58.100 0.333 0.000 1.286 88 Y CB 0.168 38.887 38.460 0.431 0.000 1.093 88 Y HN 0.526 nan 8.280 nan 0.000 0.501 89 D N 2.550 123.185 120.400 0.393 0.000 2.399 89 D HA 0.167 4.807 4.640 0.001 0.000 0.241 89 D C -0.235 176.149 176.300 0.139 0.000 1.133 89 D CA 0.673 54.787 54.000 0.190 0.000 0.890 89 D CB 0.643 41.493 40.800 0.083 0.000 1.201 89 D HN 0.542 nan 8.370 nan 0.000 0.432 90 Y N -1.484 118.656 120.300 -0.267 0.000 2.715 90 Y HA 0.646 5.197 4.550 0.000 0.000 0.331 90 Y C -0.494 175.245 175.900 -0.267 0.000 1.197 90 Y CA -1.071 56.660 58.100 -0.613 0.000 1.079 90 Y CB 1.431 38.954 38.460 -1.562 0.000 1.298 90 Y HN 0.539 nan 8.280 nan 0.000 0.477 91 H N -0.779 118.156 119.070 -0.225 0.000 2.932 91 H HA 0.496 5.052 4.556 0.000 0.000 0.307 91 H C -1.720 173.642 175.328 0.057 0.000 1.391 91 H CA -1.196 54.794 56.048 -0.097 0.000 1.130 91 H CB 1.397 31.056 29.762 -0.172 0.000 1.836 91 H HN 1.112 nan 8.280 nan 0.000 0.522 92 C N 1.932 121.285 119.300 0.089 0.000 2.319 92 C HA 0.330 4.791 4.460 0.001 0.000 0.335 92 C C 1.852 176.828 174.990 -0.024 0.000 1.274 92 C CA 0.448 59.451 59.018 -0.026 0.000 1.806 92 C CB 0.196 27.882 27.740 -0.091 0.000 2.329 92 C HN 0.887 nan 8.230 nan 0.000 0.524 93 T N 5.322 119.829 114.554 -0.078 0.000 2.652 93 T HA -0.074 4.276 4.350 0.001 0.000 0.267 93 T C -0.767 173.938 174.700 0.008 0.000 1.039 93 T CA 2.333 64.477 62.100 0.073 0.000 1.153 93 T CB -0.727 68.171 68.868 0.050 0.000 0.863 93 T HN 0.815 nan 8.240 nan 0.000 0.428 94 P HA 0.054 nan 4.420 nan 0.000 0.245 94 P C -0.406 176.864 177.300 -0.050 0.000 1.206 94 P CA 0.828 63.830 63.100 -0.164 0.000 0.781 94 P CB -0.130 31.386 31.700 -0.306 0.000 0.994 95 H N 0.231 119.212 119.070 -0.148 0.000 2.336 95 H HA 0.285 4.841 4.556 -0.000 0.000 0.230 95 H C -1.988 172.932 175.328 -0.680 0.000 1.426 95 H CA -2.099 53.610 56.048 -0.565 0.000 1.359 95 H CB 0.765 30.077 29.762 -0.750 0.000 1.555 95 H HN 0.047 nan 8.280 nan 0.000 0.512 96 P HA -0.132 nan 4.420 nan 0.000 0.239 96 P C 0.783 178.012 177.300 -0.118 0.000 1.184 96 P CA 0.607 63.639 63.100 -0.113 0.000 0.760 96 P CB -0.328 31.288 31.700 -0.140 0.000 0.884 97 F N -3.030 116.950 119.950 0.050 0.000 2.710 97 F HA 0.290 4.816 4.527 -0.001 0.000 0.298 97 F C 0.893 176.706 175.800 0.022 0.000 1.137 97 F CA -0.337 57.672 58.000 0.016 0.000 1.444 97 F CB -1.245 37.756 39.000 0.002 0.000 1.111 97 F HN -0.276 nan 8.300 nan 0.000 0.580 98 M N 2.547 121.922 119.600 -0.375 0.000 2.135 98 M HA 0.305 4.786 4.480 0.001 0.000 0.345 98 M C -0.514 175.832 176.300 0.076 0.000 1.340 98 M CA 0.494 55.687 55.300 -0.179 0.000 1.162 98 M CB 0.564 32.884 32.600 -0.467 0.000 1.570 98 M HN 0.043 nan 8.290 nan 0.000 0.454 99 R N 1.485 122.049 120.500 0.106 0.000 2.562 99 R HA 0.790 5.131 4.340 0.001 0.000 0.298 99 R C 0.018 176.196 176.300 -0.203 0.000 0.961 99 R CA -0.608 55.472 56.100 -0.033 0.000 0.881 99 R CB 2.133 32.393 30.300 -0.065 0.000 1.159 99 R HN 0.789 nan 8.270 nan 0.000 0.450 100 G N 0.967 109.208 108.800 -0.932 0.000 2.816 100 G HA2 0.580 4.540 3.960 0.001 0.000 0.288 100 G HA3 0.580 4.540 3.960 0.001 0.000 0.288 100 G C -1.421 172.936 174.900 -0.905 0.000 1.334 100 G CA -0.423 43.949 45.100 -1.214 0.000 0.978 100 G HN 0.341 nan 8.290 nan 0.000 0.493 101 K N -0.203 120.035 120.400 -0.269 0.000 2.565 101 K HA 0.480 4.801 4.320 0.001 0.000 0.251 101 K C -1.817 174.879 176.600 0.160 0.000 0.956 101 K CA -0.501 55.800 56.287 0.023 0.000 0.809 101 K CB 2.548 35.010 32.500 -0.065 0.000 1.267 101 K HN 0.299 nan 8.250 nan 0.000 0.438 102 V N 4.185 124.220 119.914 0.202 0.000 2.357 102 V HA 0.306 4.426 4.120 0.001 0.000 0.284 102 V C -0.252 175.719 176.094 -0.205 0.000 1.018 102 V CA -0.911 61.364 62.300 -0.042 0.000 0.841 102 V CB 1.615 33.305 31.823 -0.222 0.000 0.991 102 V HN 0.476 nan 8.190 nan 0.000 0.437 103 V N 6.264 125.975 119.914 -0.337 0.000 2.385 103 V HA 0.275 4.396 4.120 0.001 0.000 0.269 103 V C 0.074 176.038 176.094 -0.216 0.000 1.043 103 V CA -0.336 61.759 62.300 -0.341 0.000 0.906 103 V CB 1.525 33.032 31.823 -0.528 0.000 0.995 103 V HN 0.619 nan 8.190 nan 0.000 0.467 104 V N 5.272 125.082 119.914 -0.174 0.000 2.311 104 V HA 0.371 4.492 4.120 0.001 0.000 0.275 104 V C 0.219 176.303 176.094 -0.016 0.000 1.022 104 V CA -0.511 61.751 62.300 -0.063 0.000 0.830 104 V CB 1.132 32.992 31.823 0.061 0.000 1.012 104 V HN 0.871 nan 8.190 nan 0.000 0.452 105 E N 0.000 120.208 120.200 0.014 0.000 2.725 105 E HA 0.000 4.351 4.350 0.001 0.000 0.291 105 E CA 0.000 56.416 56.400 0.026 0.000 0.976 105 E CB 0.000 29.724 29.700 0.041 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440