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 7hvp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.985 120.794 119.800 0.016 0.000 2.397 2 Q HA 0.601 4.940 4.340 -0.002 0.000 0.260 2 Q C -1.403 174.610 176.000 0.022 0.000 1.002 2 Q CA -0.374 55.437 55.803 0.014 0.000 0.716 2 Q CB 0.706 29.455 28.738 0.020 0.000 1.258 2 Q HN 0.369 nan 8.270 nan 0.000 0.477 3 I N 3.218 123.797 120.570 0.015 0.000 2.359 3 I HA 0.296 4.465 4.170 -0.002 0.000 0.294 3 I C 0.675 176.804 176.117 0.020 0.000 0.987 3 I CA -0.534 60.779 61.300 0.023 0.000 1.225 3 I CB 1.872 39.880 38.000 0.014 0.000 1.366 3 I HN 0.593 nan 8.210 nan 0.000 0.466 4 T N 3.342 117.922 114.554 0.043 0.000 2.874 4 T HA 0.321 4.670 4.350 -0.002 0.000 0.281 4 T C 0.405 175.093 174.700 -0.020 0.000 0.994 4 T CA -0.676 61.433 62.100 0.015 0.000 1.015 4 T CB 1.394 70.323 68.868 0.102 0.000 1.028 4 T HN 0.284 nan 8.240 nan 0.000 0.523 5 L N 0.546 121.680 121.223 -0.147 0.000 2.653 5 L HA 0.386 4.725 4.340 -0.002 0.000 0.231 5 L C 1.269 178.053 176.870 -0.143 0.000 1.153 5 L CA -0.341 54.409 54.840 -0.150 0.000 0.933 5 L CB -1.273 40.676 42.059 -0.183 0.000 1.175 5 L HN 0.771 nan 8.230 nan 0.000 0.473 6 W N -0.117 121.181 121.300 -0.004 0.000 2.374 6 W HA -0.076 4.582 4.660 -0.004 0.000 0.288 6 W C 0.950 177.466 176.519 -0.006 0.000 1.218 6 W CA 0.155 57.497 57.345 -0.005 0.000 1.245 6 W CB -0.080 29.378 29.460 -0.003 0.000 1.126 6 W HN 0.129 nan 8.180 nan 0.000 0.545 7 Q N -0.980 118.937 119.800 0.195 0.000 2.496 7 Q HA 0.386 4.725 4.340 -0.002 0.000 0.286 7 Q C -0.270 175.766 176.000 0.060 0.000 1.103 7 Q CA -1.012 54.860 55.803 0.115 0.000 0.813 7 Q CB 1.093 29.895 28.738 0.107 0.000 1.444 7 Q HN -0.126 nan 8.270 nan 0.000 0.443 8 R N 1.812 122.335 120.500 0.039 0.000 2.585 8 R HA 0.082 4.421 4.340 -0.002 0.000 0.275 8 R C -1.898 174.414 176.300 0.019 0.000 1.018 8 R CA -1.022 55.089 56.100 0.019 0.000 1.072 8 R CB -0.216 30.092 30.300 0.014 0.000 0.953 8 R HN 0.377 nan 8.270 nan 0.000 0.419 9 P HA 0.028 nan 4.420 nan 0.000 0.235 9 P C -0.642 176.664 177.300 0.009 0.000 1.765 9 P CA 0.026 63.132 63.100 0.010 0.000 1.034 9 P CB 0.124 31.824 31.700 0.000 0.000 1.984 10 L N 2.538 123.769 121.223 0.014 0.000 2.360 10 L HA 0.309 4.648 4.340 -0.002 0.000 0.276 10 L C 0.667 177.545 176.870 0.014 0.000 1.121 10 L CA -0.109 54.738 54.840 0.011 0.000 0.845 10 L CB 1.016 43.081 42.059 0.011 0.000 1.143 10 L HN 0.039 nan 8.230 nan 0.000 0.452 11 V N 2.113 122.034 119.914 0.012 0.000 3.160 11 V HA 0.543 4.662 4.120 -0.002 0.000 0.310 11 V C -0.105 175.997 176.094 0.014 0.000 1.181 11 V CA -0.732 61.578 62.300 0.016 0.000 1.047 11 V CB 2.811 34.644 31.823 0.016 0.000 1.068 11 V HN 0.800 nan 8.190 nan 0.000 0.441 12 T N 4.026 118.590 114.554 0.017 0.000 2.829 12 T HA 0.740 5.089 4.350 -0.002 0.000 0.282 12 T C -0.330 174.380 174.700 0.017 0.000 0.990 12 T CA -0.130 61.978 62.100 0.013 0.000 1.028 12 T CB 0.966 69.841 68.868 0.010 0.000 0.951 12 T HN 0.683 nan 8.240 nan 0.000 0.460 13 I N -0.154 120.423 120.570 0.011 0.000 3.108 13 I HA 0.835 5.004 4.170 -0.002 0.000 0.312 13 I C -0.809 175.309 176.117 0.001 0.000 1.095 13 I CA -1.569 59.737 61.300 0.010 0.000 1.000 13 I CB 2.528 40.531 38.000 0.006 0.000 1.229 13 I HN 0.531 nan 8.210 nan 0.000 0.454 14 R N 3.344 123.844 120.500 -0.001 0.000 2.538 14 R HA 0.724 5.063 4.340 -0.002 0.000 0.292 14 R C -2.298 173.994 176.300 -0.014 0.000 1.008 14 R CA -0.471 55.624 56.100 -0.008 0.000 0.896 14 R CB 1.809 32.105 30.300 -0.006 0.000 1.187 14 R HN 0.776 nan 8.270 nan 0.000 0.440 15 I N 3.288 123.844 120.570 -0.023 0.000 2.730 15 I HA 0.606 4.775 4.170 -0.002 0.000 0.298 15 I C 0.998 177.091 176.117 -0.040 0.000 1.089 15 I CA -0.043 61.237 61.300 -0.034 0.000 1.041 15 I CB 1.949 39.918 38.000 -0.051 0.000 1.235 15 I HN 0.941 nan 8.210 nan 0.000 0.423 16 G N 3.491 112.266 108.800 -0.042 0.000 2.629 16 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.313 16 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.313 16 G C 0.835 175.720 174.900 -0.025 0.000 1.217 16 G CA 0.582 45.658 45.100 -0.039 0.000 0.994 16 G HN 1.252 nan 8.290 nan 0.000 0.549 17 G N -0.737 108.049 108.800 -0.024 0.000 2.833 17 G HA2 0.389 4.348 3.960 -0.002 0.000 0.210 17 G HA3 0.389 4.348 3.960 -0.002 0.000 0.210 17 G C 0.742 175.631 174.900 -0.017 0.000 1.139 17 G CA 1.056 46.146 45.100 -0.017 0.000 0.771 17 G HN 0.686 nan 8.290 nan 0.000 0.535 18 Q N 0.047 119.834 119.800 -0.023 0.000 2.283 18 Q HA 0.317 4.656 4.340 -0.002 0.000 0.301 18 Q C -0.579 175.410 176.000 -0.018 0.000 1.063 18 Q CA 0.228 56.018 55.803 -0.022 0.000 0.952 18 Q CB 1.164 29.884 28.738 -0.030 0.000 1.166 18 Q HN 0.252 nan 8.270 nan 0.000 0.381 19 L N 3.523 124.738 121.223 -0.014 0.000 2.287 19 L HA 0.427 4.766 4.340 -0.002 0.000 0.287 19 L C -0.680 176.185 176.870 -0.010 0.000 1.022 19 L CA 0.111 54.946 54.840 -0.009 0.000 0.814 19 L CB 0.932 42.987 42.059 -0.007 0.000 1.217 19 L HN 0.506 nan 8.230 nan 0.000 0.420 20 K N 2.921 123.315 120.400 -0.009 0.000 2.433 20 K HA 0.541 4.860 4.320 -0.002 0.000 0.252 20 K C -1.213 175.384 176.600 -0.004 0.000 1.015 20 K CA -0.860 55.422 56.287 -0.009 0.000 0.860 20 K CB 1.983 34.474 32.500 -0.015 0.000 1.359 20 K HN 0.392 nan 8.250 nan 0.000 0.452 21 E N 0.889 121.087 120.200 -0.004 0.000 2.114 21 E HA 0.433 4.782 4.350 -0.002 0.000 0.266 21 E C -1.289 175.309 176.600 -0.003 0.000 0.896 21 E CA -0.607 55.793 56.400 -0.001 0.000 0.750 21 E CB 1.744 31.445 29.700 0.001 0.000 1.121 21 E HN 0.556 nan 8.360 nan 0.000 0.413 22 A N 2.978 125.797 122.820 -0.001 0.000 2.330 22 A HA 0.554 4.873 4.320 -0.002 0.000 0.329 22 A C -1.092 176.491 177.584 -0.002 0.000 1.135 22 A CA -0.721 51.314 52.037 -0.003 0.000 0.817 22 A CB 0.961 19.959 19.000 -0.004 0.000 1.269 22 A HN 0.489 nan 8.150 nan 0.000 0.469 23 L N 1.514 122.735 121.223 -0.005 0.000 2.276 23 L HA 0.514 4.853 4.340 -0.002 0.000 0.286 23 L C -0.826 176.040 176.870 -0.006 0.000 1.061 23 L CA -0.625 54.212 54.840 -0.005 0.000 0.807 23 L CB 0.567 42.621 42.059 -0.007 0.000 1.177 23 L HN 0.527 nan 8.230 nan 0.000 0.429 24 L N 5.054 126.274 121.223 -0.005 0.000 2.410 24 L HA 0.313 4.652 4.340 -0.002 0.000 0.273 24 L C -0.346 176.517 176.870 -0.012 0.000 1.152 24 L CA 0.553 55.388 54.840 -0.008 0.000 0.855 24 L CB 0.361 42.415 42.059 -0.009 0.000 1.129 24 L HN 0.689 nan 8.230 nan 0.000 0.463 25 D N 0.517 120.910 120.400 -0.012 0.000 2.613 25 D HA 0.138 4.777 4.640 -0.002 0.000 0.230 25 D C 0.884 177.176 176.300 -0.013 0.000 1.365 25 D CA 0.016 54.008 54.000 -0.014 0.000 0.976 25 D CB 1.258 42.048 40.800 -0.016 0.000 1.415 25 D HN 0.583 nan 8.370 nan 0.000 0.589 26 T N 0.135 114.682 114.554 -0.012 0.000 2.929 26 T HA 0.016 4.365 4.350 -0.002 0.000 0.271 26 T C 1.687 176.381 174.700 -0.010 0.000 1.085 26 T CA 0.952 63.047 62.100 -0.008 0.000 1.125 26 T CB -0.074 68.793 68.868 -0.002 0.000 0.874 26 T HN 0.361 nan 8.240 nan 0.000 0.494 27 G N 0.569 109.360 108.800 -0.016 0.000 3.088 27 G HA2 0.516 4.475 3.960 -0.002 0.000 0.212 27 G HA3 0.516 4.475 3.960 -0.002 0.000 0.212 27 G C 0.361 175.248 174.900 -0.022 0.000 1.173 27 G CA -0.005 45.083 45.100 -0.019 0.000 0.779 27 G HN 0.823 nan 8.290 nan 0.000 0.540 28 A N 0.361 123.170 122.820 -0.018 0.000 2.271 28 A HA 0.553 4.872 4.320 -0.002 0.000 0.317 28 A C 0.540 178.117 177.584 -0.012 0.000 1.245 28 A CA -0.523 51.503 52.037 -0.019 0.000 0.857 28 A CB 0.942 19.932 19.000 -0.018 0.000 1.175 28 A HN 0.047 nan 8.150 nan 0.000 0.512 29 D N 0.881 121.274 120.400 -0.011 0.000 2.194 29 D HA 0.000 4.639 4.640 -0.002 0.000 0.204 29 D C 0.065 176.367 176.300 0.004 0.000 0.964 29 D CA 1.413 55.412 54.000 -0.002 0.000 0.846 29 D CB 0.322 41.124 40.800 0.003 0.000 0.962 29 D HN 0.628 nan 8.370 nan 0.000 0.490 30 D N -0.587 119.814 120.400 0.002 0.000 2.497 30 D HA 0.285 4.924 4.640 -0.002 0.000 0.243 30 D C -0.377 175.926 176.300 0.005 0.000 1.039 30 D CA -0.366 53.640 54.000 0.010 0.000 1.052 30 D CB 1.733 42.544 40.800 0.018 0.000 1.344 30 D HN -0.252 nan 8.370 nan 0.000 0.553 31 T N 0.444 115.006 114.554 0.013 0.000 2.829 31 T HA 0.441 4.790 4.350 -0.002 0.000 0.282 31 T C -0.432 174.275 174.700 0.011 0.000 0.990 31 T CA -0.557 61.548 62.100 0.009 0.000 1.028 31 T CB 1.365 70.241 68.868 0.013 0.000 0.951 31 T HN 0.183 nan 8.240 nan 0.000 0.460 32 V N 5.728 125.643 119.914 0.001 0.000 2.638 32 V HA 0.740 4.859 4.120 -0.002 0.000 0.306 32 V C -1.522 174.566 176.094 -0.010 0.000 1.052 32 V CA -0.771 61.528 62.300 -0.003 0.000 0.885 32 V CB 1.145 32.962 31.823 -0.009 0.000 0.999 32 V HN 0.798 nan 8.190 nan 0.000 0.424 33 L N 4.323 125.538 121.223 -0.013 0.000 2.323 33 L HA 0.673 5.012 4.340 -0.002 0.000 0.265 33 L C 0.148 177.001 176.870 -0.028 0.000 1.012 33 L CA -0.728 54.097 54.840 -0.024 0.000 0.820 33 L CB 2.109 44.146 42.059 -0.036 0.000 1.334 33 L HN 0.667 nan 8.230 nan 0.000 0.427 34 E N 0.748 120.930 120.200 -0.030 0.000 2.342 34 E HA 0.093 4.442 4.350 -0.002 0.000 0.257 34 E C -0.599 175.978 176.600 -0.039 0.000 1.150 34 E CA -0.720 55.661 56.400 -0.031 0.000 0.926 34 E CB 0.850 30.534 29.700 -0.026 0.000 1.074 34 E HN 0.397 nan 8.360 nan 0.000 0.449 35 E N 1.615 121.792 120.200 -0.038 0.000 2.653 35 E HA -0.060 4.289 4.350 -0.002 0.000 0.264 35 E C 0.138 176.710 176.600 -0.046 0.000 0.949 35 E CA 0.985 57.359 56.400 -0.044 0.000 0.953 35 E CB 0.049 29.726 29.700 -0.039 0.000 0.925 35 E HN 0.419 nan 8.360 nan 0.000 0.475 36 M N 0.759 120.324 119.600 -0.059 0.000 2.605 36 M HA 0.332 4.811 4.480 -0.002 0.000 0.281 36 M C -1.222 175.030 176.300 -0.079 0.000 1.166 36 M CA -0.831 54.428 55.300 -0.069 0.000 0.875 36 M CB 1.705 34.254 32.600 -0.085 0.000 1.732 36 M HN -0.040 nan 8.290 nan 0.000 0.504 37 N N 2.618 121.280 118.700 -0.064 0.000 3.301 37 N HA 0.463 5.202 4.740 -0.002 0.000 0.289 37 N C -1.444 174.030 175.510 -0.060 0.000 1.343 37 N CA -0.104 52.923 53.050 -0.038 0.000 1.136 37 N CB -0.043 38.441 38.487 -0.005 0.000 1.402 37 N HN 0.660 nan 8.380 nan 0.000 0.516 38 L N 2.139 123.261 121.223 -0.168 0.000 2.371 38 L HA 0.391 4.730 4.340 -0.002 0.000 0.272 38 L C -1.576 175.290 176.870 -0.007 0.000 1.124 38 L CA -1.461 53.257 54.840 -0.204 0.000 0.816 38 L CB 0.603 42.378 42.059 -0.474 0.000 1.129 38 L HN 0.161 nan 8.230 nan 0.000 0.448 39 P HA 0.418 nan 4.420 nan 0.000 0.275 39 P C -0.213 177.207 177.300 0.199 0.000 1.228 39 P CA 0.047 63.218 63.100 0.119 0.000 0.786 39 P CB 1.493 33.233 31.700 0.067 0.000 0.927 40 G N 1.482 110.441 108.800 0.265 0.000 2.339 40 G HA2 0.202 4.161 3.960 -0.002 0.000 0.381 40 G HA3 0.202 4.161 3.960 -0.002 0.000 0.381 40 G C -1.519 173.563 174.900 0.304 0.000 1.400 40 G CA -0.981 44.294 45.100 0.291 0.000 1.002 40 G HN 0.715 nan 8.290 nan 0.000 0.633 41 K N -0.084 120.409 120.400 0.155 0.000 2.144 41 K HA 0.804 5.123 4.320 -0.002 0.000 0.270 41 K C 0.318 176.897 176.600 -0.035 0.000 1.005 41 K CA -0.577 55.697 56.287 -0.020 0.000 0.932 41 K CB 1.428 33.892 32.500 -0.061 0.000 1.021 41 K HN 0.973 nan 8.250 nan 0.000 0.462 42 W N -0.361 120.789 121.300 -0.251 0.000 3.018 42 W HA 0.561 5.222 4.660 0.001 0.000 0.352 42 W C -1.578 174.810 176.519 -0.217 0.000 1.230 42 W CA -1.089 56.013 57.345 -0.404 0.000 1.162 42 W CB 0.893 29.863 29.460 -0.818 0.000 1.483 42 W HN 0.482 nan 8.180 nan 0.000 0.584 43 K N 1.328 121.877 120.400 0.249 0.000 2.464 43 K HA 0.505 4.824 4.320 -0.002 0.000 0.253 43 K C -2.706 174.163 176.600 0.448 0.000 0.933 43 K CA -1.672 54.728 56.287 0.189 0.000 0.801 43 K CB 2.898 35.437 32.500 0.065 0.000 1.271 43 K HN -0.048 nan 8.250 nan 0.000 0.430 44 P HA 0.287 nan 4.420 nan 0.000 0.278 44 P C -1.461 175.931 177.300 0.154 0.000 1.266 44 P CA -0.648 62.635 63.100 0.304 0.000 0.807 44 P CB 0.594 32.490 31.700 0.326 0.000 1.094 45 K N -1.197 119.268 120.400 0.108 0.000 2.736 45 K HA 0.581 4.900 4.320 -0.002 0.000 0.290 45 K C -1.405 175.257 176.600 0.103 0.000 1.033 45 K CA -0.756 55.587 56.287 0.094 0.000 0.852 45 K CB 0.689 33.242 32.500 0.088 0.000 1.494 45 K HN 0.213 nan 8.250 nan 0.000 0.378 46 M N 2.112 121.798 119.600 0.144 0.000 2.243 46 M HA 0.485 4.964 4.480 -0.002 0.000 0.324 46 M C -1.125 175.369 176.300 0.323 0.000 1.031 46 M CA -0.920 54.535 55.300 0.258 0.000 0.949 46 M CB 1.425 34.172 32.600 0.245 0.000 1.615 46 M HN 0.703 nan 8.290 nan 0.000 0.430 47 I N 0.085 120.770 120.570 0.192 0.000 2.646 47 I HA 1.043 5.212 4.170 -0.002 0.000 0.299 47 I C -0.128 175.720 176.117 -0.448 0.000 1.036 47 I CA -0.419 60.866 61.300 -0.025 0.000 1.074 47 I CB 2.028 40.017 38.000 -0.019 0.000 1.258 47 I HN 0.624 nan 8.210 nan 0.000 0.430 48 G N 1.523 109.828 108.800 -0.825 0.000 2.730 48 G HA2 0.914 4.873 3.960 -0.002 0.000 0.289 48 G HA3 0.914 4.873 3.960 -0.002 0.000 0.289 48 G C -0.826 173.759 174.900 -0.525 0.000 1.341 48 G CA -0.600 43.803 45.100 -1.161 0.000 0.932 48 G HN 1.198 nan 8.290 nan 0.000 0.481 49 G N -1.219 107.340 108.800 -0.400 0.000 2.335 49 G HA2 0.417 4.376 3.960 -0.002 0.000 0.291 49 G HA3 0.417 4.376 3.960 -0.002 0.000 0.291 49 G C -0.914 173.908 174.900 -0.131 0.000 1.261 49 G CA -0.856 44.125 45.100 -0.199 0.000 0.871 49 G HN 0.684 nan 8.290 nan 0.000 0.491 50 I N 1.810 122.331 120.570 -0.081 0.000 2.989 50 I HA 0.213 4.382 4.170 -0.002 0.000 0.311 50 I C 1.860 177.948 176.117 -0.049 0.000 1.221 50 I CA 2.307 63.576 61.300 -0.051 0.000 1.449 50 I CB -0.381 37.595 38.000 -0.039 0.000 1.325 50 I HN 2.032 nan 8.210 nan 0.000 0.557 51 G N 3.605 112.390 108.800 -0.026 0.000 2.195 51 G HA2 0.019 3.978 3.960 -0.002 0.000 0.246 51 G HA3 0.019 3.978 3.960 -0.002 0.000 0.246 51 G C 0.744 175.646 174.900 0.002 0.000 0.984 51 G CA 0.320 45.413 45.100 -0.012 0.000 0.633 51 G HN 1.814 nan 8.290 nan 0.000 0.525 52 G N -1.043 107.753 108.800 -0.008 0.000 2.516 52 G HA2 0.222 4.181 3.960 -0.002 0.000 0.220 52 G HA3 0.222 4.181 3.960 -0.002 0.000 0.220 52 G C -0.234 174.594 174.900 -0.120 0.000 1.165 52 G CA 0.000 45.135 45.100 0.057 0.000 1.013 52 G HN 1.178 nan 8.290 nan 0.000 0.590 53 F N 1.193 121.144 119.950 0.000 0.000 2.470 53 F HA 0.817 5.343 4.527 -0.001 0.000 0.329 53 F C 0.920 176.719 175.800 -0.001 0.000 1.072 53 F CA -0.117 57.883 58.000 0.001 0.000 0.989 53 F CB 1.784 40.786 39.000 0.003 0.000 1.193 53 F HN 0.680 nan 8.300 nan 0.000 0.481 54 I N -0.611 120.032 120.570 0.121 0.000 2.722 54 I HA 0.540 4.709 4.170 -0.002 0.000 0.295 54 I C -1.201 174.970 176.117 0.090 0.000 1.161 54 I CA -1.026 60.318 61.300 0.074 0.000 1.032 54 I CB 2.166 40.172 38.000 0.010 0.000 1.244 54 I HN 0.430 nan 8.210 nan 0.000 0.421 55 K N 4.196 124.634 120.400 0.063 0.000 2.144 55 K HA 0.772 5.090 4.320 -0.002 0.000 0.270 55 K C -0.851 175.751 176.600 0.003 0.000 1.005 55 K CA -0.600 55.717 56.287 0.049 0.000 0.932 55 K CB 1.565 34.092 32.500 0.044 0.000 1.021 55 K HN 0.691 nan 8.250 nan 0.000 0.462 56 V N -0.111 119.801 119.914 -0.003 0.000 3.147 56 V HA 0.569 4.688 4.120 -0.002 0.000 0.306 56 V C -1.177 174.858 176.094 -0.098 0.000 1.209 56 V CA -1.271 60.998 62.300 -0.050 0.000 1.023 56 V CB 1.809 33.625 31.823 -0.012 0.000 1.059 56 V HN 0.762 nan 8.190 nan 0.000 0.435 57 R N 1.699 122.071 120.500 -0.212 0.000 2.346 57 R HA 0.537 4.876 4.340 -0.002 0.000 0.311 57 R C -0.661 175.554 176.300 -0.141 0.000 0.983 57 R CA -0.463 55.384 56.100 -0.422 0.000 0.880 57 R CB 1.768 31.469 30.300 -0.999 0.000 1.100 57 R HN 0.886 nan 8.270 nan 0.000 0.453 58 Q N 3.614 123.377 119.800 -0.060 0.000 2.348 58 Q HA 0.227 4.566 4.340 -0.002 0.000 0.265 58 Q C -1.475 174.484 176.000 -0.069 0.000 0.998 58 Q CA -0.568 55.250 55.803 0.025 0.000 0.831 58 Q CB 0.905 29.685 28.738 0.070 0.000 1.251 58 Q HN 0.526 nan 8.270 nan 0.000 0.456 59 Y N 1.889 122.257 120.300 0.114 0.000 2.342 59 Y HA 0.335 4.883 4.550 -0.003 0.000 0.334 59 Y C -0.128 175.817 175.900 0.076 0.000 1.067 59 Y CA -0.539 57.628 58.100 0.111 0.000 1.128 59 Y CB 1.451 39.958 38.460 0.079 0.000 1.200 59 Y HN 0.583 nan 8.280 nan 0.000 0.464 60 D N 1.117 121.644 120.400 0.213 0.000 2.269 60 D HA 0.223 4.862 4.640 -0.002 0.000 0.244 60 D C -0.683 175.686 176.300 0.116 0.000 0.992 60 D CA -0.474 53.603 54.000 0.128 0.000 0.894 60 D CB 1.194 42.044 40.800 0.084 0.000 1.248 60 D HN 0.496 nan 8.370 nan 0.000 0.468 61 Q N 0.400 120.249 119.800 0.082 0.000 2.431 61 Q HA -0.184 4.155 4.340 -0.002 0.000 0.344 61 Q C -0.597 175.440 176.000 0.061 0.000 1.384 61 Q CA 0.603 56.443 55.803 0.063 0.000 0.984 61 Q CB -1.031 27.738 28.738 0.053 0.000 1.204 61 Q HN 0.437 nan 8.270 nan 0.000 0.392 62 I N 1.296 121.901 120.570 0.059 0.000 2.330 62 I HA 0.298 4.467 4.170 -0.002 0.000 0.289 62 I C -2.092 174.039 176.117 0.023 0.000 1.001 62 I CA -2.297 59.026 61.300 0.038 0.000 1.193 62 I CB 1.255 39.271 38.000 0.026 0.000 1.345 62 I HN -0.085 nan 8.210 nan 0.000 0.461 63 P HA 0.211 nan 4.420 nan 0.000 0.271 63 P C -0.671 176.632 177.300 0.005 0.000 1.220 63 P CA -0.029 63.078 63.100 0.012 0.000 0.768 63 P CB 1.006 32.712 31.700 0.010 0.000 0.848 64 V N 2.318 122.238 119.914 0.010 0.000 3.130 64 V HA 0.584 4.703 4.120 -0.002 0.000 0.310 64 V C -0.339 175.765 176.094 0.017 0.000 1.158 64 V CA -0.747 61.558 62.300 0.008 0.000 1.029 64 V CB 2.345 34.173 31.823 0.009 0.000 1.057 64 V HN 0.535 nan 8.190 nan 0.000 0.436 65 E N 1.750 121.960 120.200 0.018 0.000 2.361 65 E HA 0.560 4.909 4.350 -0.002 0.000 0.270 65 E C -1.436 175.185 176.600 0.036 0.000 0.911 65 E CA -0.492 55.924 56.400 0.027 0.000 0.818 65 E CB 1.855 31.562 29.700 0.012 0.000 1.332 65 E HN 0.703 nan 8.360 nan 0.000 0.402 69 H N 1.931 121.002 119.070 0.002 0.000 2.597 69 H HA 0.348 4.903 4.556 -0.002 0.000 0.303 69 H C -0.133 175.196 175.328 0.002 0.000 1.057 69 H CA -0.095 55.954 56.048 0.002 0.000 1.261 69 H CB 1.234 30.998 29.762 0.002 0.000 1.397 69 H HN 0.241 nan 8.280 nan 0.000 0.461 70 K N 1.599 122.032 120.400 0.055 0.000 2.090 70 K HA 0.722 5.041 4.320 -0.002 0.000 0.250 70 K C -0.162 176.469 176.600 0.052 0.000 1.004 70 K CA -0.666 55.646 56.287 0.041 0.000 0.919 70 K CB 1.340 33.850 32.500 0.017 0.000 1.045 70 K HN 0.588 nan 8.250 nan 0.000 0.471 71 A N 0.840 123.682 122.820 0.038 0.000 2.588 71 A HA 0.748 5.067 4.320 -0.002 0.000 0.290 71 A C -1.795 175.805 177.584 0.026 0.000 1.136 71 A CA -0.676 51.381 52.037 0.034 0.000 0.681 71 A CB 1.536 20.558 19.000 0.037 0.000 1.282 71 A HN 0.523 nan 8.150 nan 0.000 0.421 72 I N -0.129 120.457 120.570 0.026 0.000 2.680 72 I HA 0.705 4.874 4.170 -0.002 0.000 0.291 72 I C -0.046 176.089 176.117 0.030 0.000 1.244 72 I CA 0.756 62.072 61.300 0.027 0.000 1.042 72 I CB 1.312 39.327 38.000 0.025 0.000 1.277 72 I HN 1.532 nan 8.210 nan 0.000 0.423 73 G N 4.810 113.631 108.800 0.036 0.000 2.427 73 G HA2 0.371 4.330 3.960 -0.002 0.000 0.306 73 G HA3 0.371 4.330 3.960 -0.002 0.000 0.306 73 G C -1.222 173.711 174.900 0.054 0.000 1.280 73 G CA -0.396 44.728 45.100 0.040 0.000 0.837 73 G HN 0.479 nan 8.290 nan 0.000 0.482 74 T N -0.327 114.261 114.554 0.058 0.000 2.899 74 T HA 0.579 4.928 4.350 -0.002 0.000 0.295 74 T C -0.520 174.226 174.700 0.076 0.000 1.033 74 T CA -0.075 62.072 62.100 0.078 0.000 1.084 74 T CB 1.566 70.476 68.868 0.070 0.000 0.979 74 T HN 0.802 nan 8.240 nan 0.000 0.532 75 V N 2.992 122.974 119.914 0.112 0.000 2.752 75 V HA 0.312 4.431 4.120 -0.002 0.000 0.302 75 V C -0.871 175.319 176.094 0.159 0.000 1.133 75 V CA -0.826 61.534 62.300 0.099 0.000 0.919 75 V CB 1.928 33.789 31.823 0.063 0.000 1.026 75 V HN 0.701 nan 8.190 nan 0.000 0.429 76 L N 5.297 126.582 121.223 0.103 0.000 2.264 76 L HA 0.623 4.962 4.340 -0.002 0.000 0.289 76 L C -0.533 176.380 176.870 0.071 0.000 1.044 76 L CA -0.688 54.208 54.840 0.094 0.000 0.807 76 L CB 1.695 43.783 42.059 0.048 0.000 1.192 76 L HN 0.339 nan 8.230 nan 0.000 0.425 77 V N 2.676 122.644 119.914 0.090 0.000 2.398 77 V HA 0.877 4.996 4.120 -0.002 0.000 0.286 77 V C 0.450 176.529 176.094 -0.024 0.000 1.026 77 V CA -0.286 62.029 62.300 0.025 0.000 0.868 77 V CB 1.462 33.303 31.823 0.030 0.000 0.982 77 V HN 0.972 nan 8.190 nan 0.000 0.443 78 G N 4.825 113.605 108.800 -0.033 0.000 2.559 78 G HA2 0.541 4.500 3.960 -0.002 0.000 0.291 78 G HA3 0.541 4.500 3.960 -0.002 0.000 0.291 78 G C -3.125 171.754 174.900 -0.035 0.000 1.424 78 G CA -0.801 44.274 45.100 -0.043 0.000 0.786 78 G HN 0.396 nan 8.290 nan 0.000 0.485 79 P HA 0.149 nan 4.420 nan 0.000 0.225 79 P C 0.240 177.526 177.300 -0.022 0.000 1.768 79 P CA 0.265 63.351 63.100 -0.025 0.000 0.943 79 P CB -0.109 31.578 31.700 -0.021 0.000 1.936 80 T N 1.669 116.209 114.554 -0.024 0.000 2.882 80 T HA 0.317 4.666 4.350 -0.002 0.000 0.287 80 T C -1.427 173.260 174.700 -0.021 0.000 0.992 80 T CA -2.141 59.944 62.100 -0.024 0.000 1.076 80 T CB 0.766 69.618 68.868 -0.026 0.000 0.961 80 T HN 0.029 nan 8.240 nan 0.000 0.490 81 P HA 0.175 nan 4.420 nan 0.000 0.242 81 P C -0.500 176.791 177.300 -0.015 0.000 1.197 81 P CA 0.182 63.272 63.100 -0.017 0.000 0.765 81 P CB 0.015 31.706 31.700 -0.015 0.000 0.936 82 V N -0.780 119.124 119.914 -0.017 0.000 3.147 82 V HA 0.226 4.345 4.120 -0.002 0.000 0.299 82 V C -0.621 175.463 176.094 -0.016 0.000 1.302 82 V CA -1.058 61.234 62.300 -0.015 0.000 1.015 82 V CB 2.183 33.998 31.823 -0.014 0.000 1.086 82 V HN -0.111 nan 8.190 nan 0.000 0.437 83 N N 3.044 121.736 118.700 -0.014 0.000 2.444 83 N HA 0.564 5.303 4.740 -0.002 0.000 0.271 83 N C -0.928 174.574 175.510 -0.013 0.000 1.069 83 N CA -0.092 52.949 53.050 -0.015 0.000 0.965 83 N CB 1.641 40.120 38.487 -0.014 0.000 1.092 83 N HN 0.575 nan 8.380 nan 0.000 0.476 84 I N 2.630 123.192 120.570 -0.013 0.000 2.433 84 I HA 0.379 4.548 4.170 -0.002 0.000 0.292 84 I C -0.163 175.949 176.117 -0.008 0.000 1.001 84 I CA -0.831 60.462 61.300 -0.012 0.000 1.119 84 I CB 1.835 39.825 38.000 -0.017 0.000 1.289 84 I HN 0.149 nan 8.210 nan 0.000 0.438 85 I N 4.954 125.520 120.570 -0.007 0.000 2.328 85 I HA 0.364 4.533 4.170 -0.002 0.000 0.287 85 I C 0.805 176.919 176.117 -0.005 0.000 1.012 85 I CA 0.039 61.337 61.300 -0.004 0.000 1.195 85 I CB 0.920 38.919 38.000 -0.002 0.000 1.350 85 I HN 0.660 nan 8.210 nan 0.000 0.464 86 G N 5.482 114.281 108.800 -0.002 0.000 2.535 86 G HA2 0.357 4.316 3.960 -0.002 0.000 0.303 86 G HA3 0.357 4.316 3.960 -0.002 0.000 0.303 86 G C 0.754 175.653 174.900 -0.001 0.000 1.237 86 G CA -0.552 44.547 45.100 -0.003 0.000 0.986 86 G HN 0.597 nan 8.290 nan 0.000 0.494 87 R N 0.157 120.657 120.500 -0.001 0.000 2.328 87 R HA -0.096 4.243 4.340 -0.002 0.000 0.207 87 R C 2.249 178.551 176.300 0.003 0.000 1.056 87 R CA 0.901 57.001 56.100 -0.001 0.000 1.016 87 R CB -0.035 30.265 30.300 0.000 0.000 0.872 87 R HN 0.683 nan 8.270 nan 0.000 0.471 88 N N 0.803 119.507 118.700 0.007 0.000 2.149 88 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 88 N C 1.332 176.849 175.510 0.012 0.000 1.019 88 N CA 1.443 54.500 53.050 0.013 0.000 0.857 88 N CB -0.104 38.394 38.487 0.018 0.000 0.997 88 N HN 0.158 nan 8.380 nan 0.000 0.426 89 L N 0.260 121.489 121.223 0.010 0.000 2.470 89 L HA 0.331 4.670 4.340 -0.002 0.000 0.219 89 L C 2.368 179.239 176.870 0.003 0.000 1.071 89 L CA 0.291 55.138 54.840 0.011 0.000 0.850 89 L CB -0.635 41.432 42.059 0.014 0.000 1.040 89 L HN 0.062 nan 8.230 nan 0.000 0.475 90 L N -0.516 120.705 121.223 -0.004 0.000 2.131 90 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 90 L C 2.430 179.289 176.870 -0.018 0.000 1.092 90 L CA 1.724 56.555 54.840 -0.015 0.000 0.759 90 L CB -1.121 40.928 42.059 -0.017 0.000 0.903 90 L HN 0.406 nan 8.230 nan 0.000 0.435 91 T N -3.475 111.074 114.554 -0.009 0.000 2.962 91 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 91 T C 1.728 176.425 174.700 -0.005 0.000 1.088 91 T CA 1.032 63.127 62.100 -0.007 0.000 1.127 91 T CB -0.156 68.712 68.868 -0.001 0.000 0.883 91 T HN 0.410 nan 8.240 nan 0.000 0.493 92 Q N 0.398 120.199 119.800 0.001 0.000 2.331 92 Q HA 0.243 4.582 4.340 -0.002 0.000 0.203 92 Q C 2.418 178.425 176.000 0.012 0.000 0.944 92 Q CA 0.984 56.793 55.803 0.010 0.000 0.892 92 Q CB -0.170 28.579 28.738 0.019 0.000 0.983 92 Q HN 0.830 nan 8.270 nan 0.000 0.482 93 I N -3.601 116.962 120.570 -0.011 0.000 2.852 93 I HA 0.281 4.450 4.170 -0.002 0.000 0.264 93 I C 0.912 176.974 176.117 -0.093 0.000 1.179 93 I CA 0.840 62.113 61.300 -0.046 0.000 1.480 93 I CB 0.061 38.007 38.000 -0.091 0.000 1.111 93 I HN 0.094 nan 8.210 nan 0.000 0.441 97 L N 2.831 124.054 121.223 -0.001 0.000 2.275 97 L HA 0.604 4.943 4.340 -0.002 0.000 0.288 97 L C -0.236 176.641 176.870 0.011 0.000 1.046 97 L CA -0.235 54.627 54.840 0.037 0.000 0.805 97 L CB 0.685 42.805 42.059 0.101 0.000 1.193 97 L HN 0.683 nan 8.230 nan 0.000 0.426 98 N N 4.125 122.844 118.700 0.032 0.000 2.410 98 N HA 0.687 5.426 4.740 -0.002 0.000 0.287 98 N C -0.860 174.682 175.510 0.054 0.000 1.044 98 N CA -0.397 52.625 53.050 -0.046 0.000 0.881 98 N CB 1.875 40.334 38.487 -0.047 0.000 1.405 98 N HN 0.371 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574