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 1hsg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.315 177.300 0.026 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.592 120.410 119.800 0.029 0.000 2.330 2 Q HA 0.706 5.055 4.340 0.016 0.000 0.269 2 Q C -1.393 174.626 176.000 0.032 0.000 1.022 2 Q CA -0.639 55.182 55.803 0.029 0.000 0.796 2 Q CB 1.285 30.046 28.738 0.037 0.000 1.271 2 Q HN 0.393 nan 8.270 nan 0.000 0.450 3 I N 3.881 124.464 120.570 0.023 0.000 2.382 3 I HA 0.289 4.468 4.170 0.016 0.000 0.286 3 I C 0.349 176.479 176.117 0.020 0.000 1.002 3 I CA -0.558 60.757 61.300 0.024 0.000 1.135 3 I CB 1.880 39.884 38.000 0.006 0.000 1.288 3 I HN 0.714 nan 8.210 nan 0.000 0.448 4 T N 3.499 118.086 114.554 0.054 0.000 2.788 4 T HA 0.520 4.879 4.350 0.016 0.000 0.280 4 T C 0.394 175.067 174.700 -0.045 0.000 0.984 4 T CA -0.572 61.547 62.100 0.032 0.000 0.972 4 T CB 1.250 70.250 68.868 0.220 0.000 1.039 4 T HN 0.469 nan 8.240 nan 0.000 0.530 5 L N -0.493 120.573 121.223 -0.262 0.000 3.267 5 L HA 0.334 4.683 4.340 0.016 0.000 0.289 5 L C 0.831 177.512 176.870 -0.316 0.000 1.260 5 L CA -0.549 54.134 54.840 -0.262 0.000 1.034 5 L CB -0.052 41.832 42.059 -0.293 0.000 1.413 5 L HN 0.752 nan 8.230 nan 0.000 0.594 6 W N 0.353 121.644 121.300 -0.015 0.000 2.418 6 W HA 0.004 4.673 4.660 0.016 0.000 0.292 6 W C 1.291 177.801 176.519 -0.014 0.000 1.213 6 W CA 0.326 57.662 57.345 -0.015 0.000 1.283 6 W CB 0.059 29.512 29.460 -0.011 0.000 1.119 6 W HN 0.165 nan 8.180 nan 0.000 0.542 7 Q N 0.211 120.108 119.800 0.162 0.000 2.241 7 Q HA 0.366 4.716 4.340 0.016 0.000 0.262 7 Q C 0.042 176.060 176.000 0.031 0.000 1.014 7 Q CA -1.097 54.759 55.803 0.087 0.000 0.885 7 Q CB 1.463 30.251 28.738 0.084 0.000 1.311 7 Q HN -0.115 nan 8.270 nan 0.000 0.461 8 R N 1.971 122.480 120.500 0.015 0.000 2.638 8 R HA 0.020 4.370 4.340 0.016 0.000 0.268 8 R C -1.938 174.360 176.300 -0.003 0.000 1.006 8 R CA -0.690 55.407 56.100 -0.005 0.000 1.088 8 R CB -0.125 30.172 30.300 -0.005 0.000 0.950 8 R HN 0.310 nan 8.270 nan 0.000 0.419 9 P HA 0.108 nan 4.420 nan 0.000 0.232 9 P C -0.785 176.508 177.300 -0.011 0.000 1.814 9 P CA 0.092 63.185 63.100 -0.013 0.000 1.085 9 P CB 0.145 31.831 31.700 -0.025 0.000 1.901 10 L N 3.356 124.576 121.223 -0.004 0.000 2.265 10 L HA 0.389 4.739 4.340 0.016 0.000 0.288 10 L C 1.036 177.905 176.870 -0.001 0.000 1.058 10 L CA -0.881 53.957 54.840 -0.004 0.000 0.809 10 L CB 1.390 43.448 42.059 -0.001 0.000 1.179 10 L HN 0.112 nan 8.230 nan 0.000 0.429 11 V N -0.121 119.790 119.914 -0.004 0.000 3.177 11 V HA 0.615 4.745 4.120 0.016 0.000 0.319 11 V C -0.020 176.074 176.094 0.001 0.000 1.125 11 V CA -0.675 61.624 62.300 -0.000 0.000 1.029 11 V CB 1.824 33.644 31.823 -0.005 0.000 1.119 11 V HN 0.685 nan 8.190 nan 0.000 0.452 12 T N 2.334 116.891 114.554 0.006 0.000 2.795 12 T HA 0.677 5.036 4.350 0.016 0.000 0.282 12 T C -0.437 174.267 174.700 0.007 0.000 0.980 12 T CA -0.478 61.625 62.100 0.005 0.000 1.012 12 T CB 0.130 69.002 68.868 0.008 0.000 0.936 12 T HN 0.910 nan 8.240 nan 0.000 0.457 13 I N 1.572 122.144 120.570 0.002 0.000 2.693 13 I HA 0.740 4.920 4.170 0.016 0.000 0.303 13 I C -0.656 175.461 176.117 -0.000 0.000 1.025 13 I CA -1.289 60.013 61.300 0.003 0.000 1.086 13 I CB 2.096 40.094 38.000 -0.004 0.000 1.268 13 I HN 0.465 nan 8.210 nan 0.000 0.440 14 K N 5.234 125.635 120.400 0.002 0.000 2.323 14 K HA 0.726 5.055 4.320 0.016 0.000 0.259 14 K C -1.686 174.910 176.600 -0.007 0.000 0.947 14 K CA -0.647 55.638 56.287 -0.002 0.000 0.819 14 K CB 1.983 34.484 32.500 0.002 0.000 1.109 14 K HN 0.820 nan 8.250 nan 0.000 0.429 15 I N 2.840 123.400 120.570 -0.016 0.000 2.644 15 I HA 0.366 4.545 4.170 0.016 0.000 0.291 15 I C 0.171 176.269 176.117 -0.032 0.000 1.180 15 I CA 0.048 61.332 61.300 -0.025 0.000 1.040 15 I CB 1.833 39.812 38.000 -0.036 0.000 1.255 15 I HN 0.860 nan 8.210 nan 0.000 0.422 16 G N 4.545 113.327 108.800 -0.031 0.000 2.225 16 G HA2 -0.144 3.825 3.960 0.016 0.000 0.267 16 G HA3 -0.144 3.825 3.960 0.016 0.000 0.267 16 G C 1.062 175.950 174.900 -0.021 0.000 1.024 16 G CA 0.501 45.582 45.100 -0.031 0.000 0.784 16 G HN 2.094 nan 8.290 nan 0.000 0.507 17 G N -2.052 106.739 108.800 -0.015 0.000 2.189 17 G HA2 -0.269 3.701 3.960 0.016 0.000 0.267 17 G HA3 -0.269 3.701 3.960 0.016 0.000 0.267 17 G C 0.339 175.232 174.900 -0.012 0.000 0.975 17 G CA 1.518 46.611 45.100 -0.011 0.000 0.644 17 G HN 1.183 nan 8.290 nan 0.000 0.537 18 Q N -0.784 119.006 119.800 -0.016 0.000 2.215 18 Q HA 0.765 5.115 4.340 0.016 0.000 0.256 18 Q C 0.284 176.276 176.000 -0.013 0.000 0.972 18 Q CA -0.646 55.147 55.803 -0.016 0.000 0.889 18 Q CB 1.638 30.363 28.738 -0.021 0.000 1.281 18 Q HN 0.316 nan 8.270 nan 0.000 0.456 19 L N 2.276 123.492 121.223 -0.011 0.000 2.282 19 L HA 0.521 4.870 4.340 0.016 0.000 0.288 19 L C -0.281 176.583 176.870 -0.010 0.000 1.033 19 L CA -0.635 54.200 54.840 -0.008 0.000 0.807 19 L CB 0.639 42.696 42.059 -0.004 0.000 1.209 19 L HN 0.443 nan 8.230 nan 0.000 0.423 20 K N 2.525 122.919 120.400 -0.011 0.000 2.395 20 K HA 0.547 4.876 4.320 0.016 0.000 0.245 20 K C -1.104 175.490 176.600 -0.010 0.000 1.017 20 K CA -0.905 55.374 56.287 -0.013 0.000 0.852 20 K CB 2.368 34.857 32.500 -0.019 0.000 1.311 20 K HN 0.387 nan 8.250 nan 0.000 0.452 21 E N 0.012 120.206 120.200 -0.010 0.000 2.204 21 E HA 0.587 4.947 4.350 0.016 0.000 0.276 21 E C -1.393 175.200 176.600 -0.012 0.000 0.974 21 E CA -0.567 55.828 56.400 -0.008 0.000 0.815 21 E CB 1.670 31.366 29.700 -0.007 0.000 1.119 21 E HN 0.631 nan 8.360 nan 0.000 0.393 22 A N 3.132 125.945 122.820 -0.011 0.000 2.539 22 A HA 0.521 4.851 4.320 0.016 0.000 0.296 22 A C -1.785 175.790 177.584 -0.015 0.000 1.073 22 A CA -0.755 51.273 52.037 -0.014 0.000 0.700 22 A CB 1.159 20.149 19.000 -0.015 0.000 1.296 22 A HN 0.534 nan 8.150 nan 0.000 0.405 23 L N 1.946 123.159 121.223 -0.017 0.000 2.265 23 L HA 0.497 4.847 4.340 0.016 0.000 0.288 23 L C -0.574 176.282 176.870 -0.023 0.000 1.058 23 L CA -0.168 54.660 54.840 -0.020 0.000 0.809 23 L CB 0.369 42.415 42.059 -0.022 0.000 1.179 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.307 126.515 121.223 -0.025 0.000 2.433 24 L HA 0.222 4.572 4.340 0.016 0.000 0.275 24 L C -0.250 176.601 176.870 -0.031 0.000 1.128 24 L CA 0.200 55.023 54.840 -0.029 0.000 0.875 24 L CB 0.092 42.131 42.059 -0.032 0.000 1.171 24 L HN 0.607 nan 8.230 nan 0.000 0.463 25 D N 2.009 122.391 120.400 -0.029 0.000 2.375 25 D HA 0.087 4.737 4.640 0.016 0.000 0.259 25 D C 1.125 177.408 176.300 -0.028 0.000 1.235 25 D CA -0.335 53.646 54.000 -0.031 0.000 0.924 25 D CB 1.371 42.154 40.800 -0.029 0.000 1.143 25 D HN 0.591 nan 8.370 nan 0.000 0.529 26 T N -0.487 114.049 114.554 -0.030 0.000 3.007 26 T HA 0.001 4.361 4.350 0.016 0.000 0.270 26 T C 1.704 176.390 174.700 -0.024 0.000 1.107 26 T CA 0.850 62.936 62.100 -0.024 0.000 1.118 26 T CB 0.071 68.925 68.868 -0.023 0.000 0.889 26 T HN 0.283 nan 8.240 nan 0.000 0.506 27 G N 0.658 109.440 108.800 -0.030 0.000 2.985 27 G HA2 0.481 4.450 3.960 0.016 0.000 0.209 27 G HA3 0.481 4.450 3.960 0.016 0.000 0.209 27 G C 0.470 175.352 174.900 -0.028 0.000 1.165 27 G CA 0.031 45.113 45.100 -0.031 0.000 0.776 27 G HN 0.816 nan 8.290 nan 0.000 0.541 28 A N 0.589 123.395 122.820 -0.025 0.000 2.260 28 A HA 0.505 4.834 4.320 0.016 0.000 0.314 28 A C 0.779 178.356 177.584 -0.012 0.000 1.257 28 A CA -0.487 51.538 52.037 -0.021 0.000 0.871 28 A CB 0.735 19.722 19.000 -0.021 0.000 1.166 28 A HN 0.076 nan 8.150 nan 0.000 0.522 29 D N 1.141 121.536 120.400 -0.008 0.000 2.144 29 D HA -0.065 4.585 4.640 0.016 0.000 0.199 29 D C 0.044 176.347 176.300 0.006 0.000 0.984 29 D CA 1.531 55.531 54.000 0.001 0.000 0.834 29 D CB 0.269 41.073 40.800 0.007 0.000 0.955 29 D HN 0.650 nan 8.370 nan 0.000 0.465 30 D N -0.553 119.851 120.400 0.006 0.000 2.493 30 D HA 0.244 4.893 4.640 0.016 0.000 0.239 30 D C -0.429 175.876 176.300 0.008 0.000 1.049 30 D CA -0.395 53.613 54.000 0.013 0.000 1.008 30 D CB 1.615 42.428 40.800 0.023 0.000 1.398 30 D HN -0.276 nan 8.370 nan 0.000 0.513 31 T N 0.647 115.209 114.554 0.013 0.000 2.744 31 T HA 0.452 4.812 4.350 0.016 0.000 0.291 31 T C -0.072 174.635 174.700 0.011 0.000 0.957 31 T CA -0.512 61.593 62.100 0.007 0.000 1.002 31 T CB 0.823 69.696 68.868 0.009 0.000 0.919 31 T HN 0.099 nan 8.240 nan 0.000 0.468 32 V N 4.904 124.819 119.914 0.001 0.000 2.531 32 V HA 0.555 4.684 4.120 0.016 0.000 0.301 32 V C -0.310 175.776 176.094 -0.012 0.000 1.034 32 V CA -1.014 61.286 62.300 -0.000 0.000 0.865 32 V CB 1.501 33.321 31.823 -0.004 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 2.436 123.647 121.223 -0.020 0.000 2.330 33 L HA 0.598 4.947 4.340 0.016 0.000 0.271 33 L C 0.533 177.380 176.870 -0.038 0.000 1.013 33 L CA -0.765 54.055 54.840 -0.033 0.000 0.816 33 L CB 2.075 44.105 42.059 -0.048 0.000 1.287 33 L HN 0.650 nan 8.230 nan 0.000 0.435 34 E N 0.536 120.713 120.200 -0.038 0.000 2.468 34 E HA -0.089 4.270 4.350 0.016 0.000 0.263 34 E C -0.281 176.288 176.600 -0.052 0.000 1.192 34 E CA -0.070 56.306 56.400 -0.040 0.000 1.016 34 E CB 0.383 30.063 29.700 -0.034 0.000 0.980 34 E HN 0.325 nan 8.360 nan 0.000 0.467 35 E N 2.234 122.403 120.200 -0.051 0.000 2.614 35 E HA -0.046 4.314 4.350 0.016 0.000 0.245 35 E C -0.808 175.752 176.600 -0.067 0.000 1.039 35 E CA 0.727 57.091 56.400 -0.061 0.000 0.948 35 E CB -0.276 29.394 29.700 -0.050 0.000 0.937 35 E HN 0.401 nan 8.360 nan 0.000 0.498 36 M N 1.199 120.744 119.600 -0.091 0.000 2.755 36 M HA 0.568 5.057 4.480 0.016 0.000 0.273 36 M C -0.815 175.408 176.300 -0.129 0.000 1.278 36 M CA -0.989 54.251 55.300 -0.099 0.000 0.819 36 M CB 1.830 34.365 32.600 -0.108 0.000 1.694 36 M HN 0.014 nan 8.290 nan 0.000 0.460 37 S N 1.540 117.172 115.700 -0.113 0.000 2.433 37 S HA 0.764 5.243 4.470 0.016 0.000 0.310 37 S C -0.734 173.764 174.600 -0.170 0.000 1.097 37 S CA -0.740 57.396 58.200 -0.107 0.000 1.103 37 S CB 0.760 63.938 63.200 -0.038 0.000 0.992 37 S HN 0.501 nan 8.310 nan 0.000 0.469 38 L N 3.942 124.987 121.223 -0.298 0.000 2.323 38 L HA 0.588 4.938 4.340 0.016 0.000 0.265 38 L C -2.006 174.810 176.870 -0.091 0.000 1.012 38 L CA -2.452 52.182 54.840 -0.343 0.000 0.820 38 L CB 1.696 43.273 42.059 -0.803 0.000 1.334 38 L HN 0.400 nan 8.230 nan 0.000 0.427 39 P HA 0.249 nan 4.420 nan 0.000 0.269 39 P C 0.014 177.459 177.300 0.242 0.000 1.209 39 P CA 0.366 63.529 63.100 0.106 0.000 0.776 39 P CB 0.824 32.562 31.700 0.064 0.000 0.876 40 G N 1.863 110.790 108.800 0.212 0.000 2.685 40 G HA2 -0.137 3.833 3.960 0.016 0.000 0.387 40 G HA3 -0.137 3.833 3.960 0.016 0.000 0.387 40 G C -0.627 174.403 174.900 0.216 0.000 1.324 40 G CA -0.873 44.343 45.100 0.193 0.000 0.878 40 G HN 0.712 nan 8.290 nan 0.000 0.527 41 R N -0.336 120.228 120.500 0.106 0.000 2.637 41 R HA 0.520 4.870 4.340 0.016 0.000 0.269 41 R C 0.307 176.584 176.300 -0.037 0.000 1.089 41 R CA 0.398 56.508 56.100 0.016 0.000 1.177 41 R CB 0.748 31.010 30.300 -0.063 0.000 1.091 41 R HN 0.787 nan 8.270 nan 0.000 0.540 42 W N 0.296 121.406 121.300 -0.316 0.000 2.950 42 W HA 0.543 5.207 4.660 0.006 0.000 0.340 42 W C -1.215 175.155 176.519 -0.250 0.000 1.139 42 W CA -1.068 55.981 57.345 -0.494 0.000 1.188 42 W CB 0.675 29.669 29.460 -0.776 0.000 1.426 42 W HN 0.345 nan 8.180 nan 0.000 0.531 43 K N 1.925 122.386 120.400 0.103 0.000 2.211 43 K HA 0.568 4.898 4.320 0.016 0.000 0.237 43 K C -2.420 174.360 176.600 0.299 0.000 1.002 43 K CA -1.622 54.690 56.287 0.041 0.000 0.885 43 K CB 1.923 34.435 32.500 0.019 0.000 1.136 43 K HN 0.114 nan 8.250 nan 0.000 0.448 44 P HA 0.342 nan 4.420 nan 0.000 0.293 44 P C -1.592 175.797 177.300 0.148 0.000 1.291 44 P CA -0.644 62.619 63.100 0.272 0.000 0.867 44 P CB 1.424 33.248 31.700 0.205 0.000 1.074 45 K N 1.696 122.176 120.400 0.134 0.000 2.527 45 K HA 0.560 4.889 4.320 0.016 0.000 0.260 45 K C -1.011 175.646 176.600 0.095 0.000 0.937 45 K CA -0.643 55.701 56.287 0.096 0.000 0.826 45 K CB 1.818 34.370 32.500 0.086 0.000 1.359 45 K HN 0.424 nan 8.250 nan 0.000 0.434 46 M N 5.514 125.173 119.600 0.099 0.000 2.294 46 M HA 0.455 4.945 4.480 0.016 0.000 0.335 46 M C -0.470 175.947 176.300 0.195 0.000 1.079 46 M CA -0.856 54.529 55.300 0.143 0.000 0.982 46 M CB 1.279 33.950 32.600 0.119 0.000 1.651 46 M HN 0.538 nan 8.290 nan 0.000 0.437 47 I N -0.314 120.375 120.570 0.198 0.000 2.569 47 I HA 0.940 5.120 4.170 0.016 0.000 0.296 47 I C -0.152 176.004 176.117 0.064 0.000 1.028 47 I CA -0.852 60.532 61.300 0.140 0.000 1.082 47 I CB 2.125 40.157 38.000 0.053 0.000 1.264 47 I HN 0.670 nan 8.210 nan 0.000 0.429 48 G N 2.751 111.449 108.800 -0.169 0.000 2.530 48 G HA2 0.699 4.669 3.960 0.016 0.000 0.316 48 G HA3 0.699 4.669 3.960 0.016 0.000 0.316 48 G C -0.496 174.123 174.900 -0.468 0.000 1.298 48 G CA -0.507 44.100 45.100 -0.821 0.000 0.948 48 G HN 1.038 nan 8.290 nan 0.000 0.486 49 G N 0.626 109.186 108.800 -0.400 0.000 3.264 49 G HA2 0.514 4.484 3.960 0.016 0.000 0.168 49 G HA3 0.514 4.484 3.960 0.016 0.000 0.168 49 G C -0.345 174.422 174.900 -0.221 0.000 1.145 49 G CA -0.809 44.149 45.100 -0.237 0.000 0.855 49 G HN 0.563 nan 8.290 nan 0.000 0.629 50 I N 1.628 122.115 120.570 -0.139 0.000 2.529 50 I HA 0.342 4.522 4.170 0.016 0.000 0.284 50 I C 1.598 177.657 176.117 -0.096 0.000 1.082 50 I CA 1.596 62.835 61.300 -0.102 0.000 1.406 50 I CB 0.309 38.267 38.000 -0.069 0.000 1.405 50 I HN 1.104 nan 8.210 nan 0.000 0.548 51 G N 4.123 112.878 108.800 -0.075 0.000 2.199 51 G HA2 -0.087 3.883 3.960 0.016 0.000 0.254 51 G HA3 -0.087 3.883 3.960 0.016 0.000 0.254 51 G C 0.583 175.456 174.900 -0.044 0.000 0.982 51 G CA 0.245 45.317 45.100 -0.047 0.000 0.632 51 G HN 1.568 nan 8.290 nan 0.000 0.529 52 G N -1.483 107.248 108.800 -0.115 0.000 2.280 52 G HA2 0.417 4.386 3.960 0.016 0.000 0.277 52 G HA3 0.417 4.386 3.960 0.016 0.000 0.277 52 G C -0.612 174.123 174.900 -0.275 0.000 1.288 52 G CA -0.185 44.857 45.100 -0.096 0.000 1.075 52 G HN 1.059 nan 8.290 nan 0.000 0.480 53 F N 0.936 120.887 119.950 0.002 0.000 2.458 53 F HA 0.787 5.322 4.527 0.013 0.000 0.330 53 F C 1.061 176.862 175.800 0.003 0.000 1.082 53 F CA -0.506 57.496 58.000 0.003 0.000 0.995 53 F CB 1.696 40.700 39.000 0.006 0.000 1.170 53 F HN 0.628 nan 8.300 nan 0.000 0.478 54 I N -0.622 120.039 120.570 0.153 0.000 2.797 54 I HA 0.628 4.808 4.170 0.016 0.000 0.307 54 I C -0.838 175.343 176.117 0.107 0.000 1.033 54 I CA -1.161 60.199 61.300 0.100 0.000 1.071 54 I CB 1.808 39.832 38.000 0.040 0.000 1.255 54 I HN 0.210 nan 8.210 nan 0.000 0.445 55 K N 3.445 123.888 120.400 0.071 0.000 2.213 55 K HA 0.622 4.952 4.320 0.016 0.000 0.270 55 K C -0.771 175.848 176.600 0.032 0.000 1.002 55 K CA -0.393 55.933 56.287 0.065 0.000 0.868 55 K CB 1.818 34.352 32.500 0.057 0.000 1.093 55 K HN 0.679 nan 8.250 nan 0.000 0.454 56 V N 0.717 120.650 119.914 0.033 0.000 3.155 56 V HA 0.639 4.768 4.120 0.016 0.000 0.313 56 V C -0.297 175.775 176.094 -0.037 0.000 1.162 56 V CA -1.297 60.997 62.300 -0.010 0.000 1.048 56 V CB 1.924 33.757 31.823 0.016 0.000 1.092 56 V HN 0.594 nan 8.190 nan 0.000 0.447 57 R N 1.202 121.635 120.500 -0.112 0.000 2.295 57 R HA 0.441 4.790 4.340 0.016 0.000 0.324 57 R C -0.674 175.639 176.300 0.023 0.000 0.968 57 R CA -0.385 55.602 56.100 -0.190 0.000 0.837 57 R CB 1.709 31.654 30.300 -0.592 0.000 1.133 57 R HN 0.873 nan 8.270 nan 0.000 0.450 58 Q N 3.650 123.489 119.800 0.065 0.000 2.349 58 Q HA 0.169 4.519 4.340 0.016 0.000 0.254 58 Q C -1.309 174.688 176.000 -0.004 0.000 0.980 58 Q CA -0.331 55.526 55.803 0.091 0.000 0.924 58 Q CB 0.559 29.350 28.738 0.088 0.000 1.209 58 Q HN 0.439 nan 8.270 nan 0.000 0.445 59 Y N 1.957 122.311 120.300 0.089 0.000 2.387 59 Y HA 0.371 4.929 4.550 0.013 0.000 0.330 59 Y C -0.014 175.924 175.900 0.063 0.000 1.133 59 Y CA -0.745 57.409 58.100 0.090 0.000 1.152 59 Y CB 1.328 39.827 38.460 0.064 0.000 1.215 59 Y HN 0.567 nan 8.280 nan 0.000 0.466 60 D N 0.645 121.160 120.400 0.191 0.000 2.350 60 D HA 0.191 4.840 4.640 0.016 0.000 0.238 60 D C -0.526 175.838 176.300 0.107 0.000 0.989 60 D CA -0.648 53.424 54.000 0.120 0.000 0.921 60 D CB 1.637 42.483 40.800 0.077 0.000 1.297 60 D HN 0.590 nan 8.370 nan 0.000 0.490 61 Q N 0.154 119.999 119.800 0.076 0.000 2.451 61 Q HA -0.170 4.179 4.340 0.016 0.000 0.305 61 Q C -0.705 175.331 176.000 0.060 0.000 1.345 61 Q CA 0.324 56.162 55.803 0.059 0.000 0.854 61 Q CB -0.592 28.176 28.738 0.050 0.000 1.162 61 Q HN 0.362 nan 8.270 nan 0.000 0.440 62 I N 1.383 121.989 120.570 0.061 0.000 2.396 62 I HA 0.151 4.330 4.170 0.016 0.000 0.292 62 I C 0.414 176.546 176.117 0.025 0.000 0.999 62 I CA -0.608 60.716 61.300 0.041 0.000 1.310 62 I CB 0.963 38.981 38.000 0.031 0.000 1.404 62 I HN 0.211 nan 8.210 nan 0.000 0.496 63 L N 8.447 129.679 121.223 0.016 0.000 2.319 63 L HA 0.502 4.851 4.340 0.016 0.000 0.280 63 L C -0.536 176.338 176.870 0.006 0.000 1.099 63 L CA 0.265 55.113 54.840 0.013 0.000 0.828 63 L CB 0.603 42.669 42.059 0.012 0.000 1.150 63 L HN 0.536 nan 8.230 nan 0.000 0.442 64 I N 3.918 124.495 120.570 0.011 0.000 2.571 64 I HA 0.394 4.573 4.170 0.016 0.000 0.289 64 I C -1.083 175.045 176.117 0.018 0.000 1.115 64 I CA -0.425 60.879 61.300 0.007 0.000 1.045 64 I CB 1.690 39.691 38.000 0.002 0.000 1.238 64 I HN 0.724 nan 8.210 nan 0.000 0.424 65 E N 7.670 127.881 120.200 0.020 0.000 2.115 65 E HA 0.478 4.838 4.350 0.016 0.000 0.282 65 E C -1.243 175.380 176.600 0.039 0.000 0.987 65 E CA -0.609 55.813 56.400 0.036 0.000 0.797 65 E CB 1.085 30.802 29.700 0.029 0.000 1.086 65 E HN 0.528 nan 8.360 nan 0.000 0.397 66 I N 4.004 124.608 120.570 0.057 0.000 2.354 66 I HA 0.171 4.350 4.170 0.016 0.000 0.286 66 I C -0.006 176.161 176.117 0.084 0.000 1.007 66 I CA -0.787 60.536 61.300 0.039 0.000 1.167 66 I CB 1.223 39.222 38.000 -0.003 0.000 1.320 66 I HN 0.691 nan 8.210 nan 0.000 0.458 67 C N 5.645 124.992 119.300 0.079 0.000 4.167 67 C HA -0.152 4.318 4.460 0.016 0.000 0.302 67 C C 1.600 176.728 174.990 0.229 0.000 1.384 67 C CA 0.666 59.762 59.018 0.129 0.000 2.041 67 C CB -2.562 25.242 27.740 0.106 0.000 1.303 67 C HN 1.338 nan 8.230 nan 0.000 0.718 68 G N 0.009 108.887 108.800 0.130 0.000 2.225 68 G HA2 -0.264 3.706 3.960 0.016 0.000 0.267 68 G HA3 -0.264 3.706 3.960 0.016 0.000 0.267 68 G C -0.137 174.779 174.900 0.027 0.000 1.024 68 G CA 0.692 45.829 45.100 0.061 0.000 0.784 68 G HN 0.955 nan 8.290 nan 0.000 0.507 69 H N 0.055 119.127 119.070 0.002 0.000 2.539 69 H HA 0.348 4.913 4.556 0.016 0.000 0.332 69 H C 0.071 175.400 175.328 0.003 0.000 1.031 69 H CA -0.713 55.337 56.048 0.003 0.000 1.206 69 H CB 1.247 31.011 29.762 0.004 0.000 1.446 69 H HN 0.178 nan 8.280 nan 0.000 0.496 70 K N 1.978 122.436 120.400 0.096 0.000 2.276 70 K HA 0.513 4.843 4.320 0.016 0.000 0.283 70 K C -0.485 176.151 176.600 0.061 0.000 1.044 70 K CA -0.393 55.930 56.287 0.059 0.000 0.944 70 K CB 1.234 33.752 32.500 0.030 0.000 1.012 70 K HN 0.558 nan 8.250 nan 0.000 0.472 71 A N 3.872 126.721 122.820 0.047 0.000 2.386 71 A HA 0.653 4.982 4.320 0.016 0.000 0.311 71 A C -0.806 176.795 177.584 0.029 0.000 1.068 71 A CA -0.825 51.234 52.037 0.038 0.000 0.743 71 A CB 0.655 19.674 19.000 0.031 0.000 1.258 71 A HN 0.715 nan 8.150 nan 0.000 0.429 72 I N 2.095 122.682 120.570 0.028 0.000 2.410 72 I HA 0.657 4.837 4.170 0.016 0.000 0.286 72 I C 0.586 176.721 176.117 0.030 0.000 1.009 72 I CA -0.128 61.189 61.300 0.027 0.000 1.111 72 I CB 1.902 39.918 38.000 0.027 0.000 1.262 72 I HN 0.849 nan 8.210 nan 0.000 0.443 73 G N 3.256 112.076 108.800 0.034 0.000 2.554 73 G HA2 0.385 4.355 3.960 0.016 0.000 0.306 73 G HA3 0.385 4.355 3.960 0.016 0.000 0.306 73 G C -1.235 173.695 174.900 0.050 0.000 1.320 73 G CA -0.465 44.657 45.100 0.038 0.000 0.800 73 G HN 0.292 nan 8.290 nan 0.000 0.481 74 T N 0.372 114.957 114.554 0.053 0.000 2.851 74 T HA 0.503 4.863 4.350 0.016 0.000 0.298 74 T C -0.299 174.443 174.700 0.069 0.000 0.977 74 T CA 0.088 62.231 62.100 0.071 0.000 1.126 74 T CB 1.192 70.098 68.868 0.063 0.000 0.916 74 T HN 0.479 nan 8.240 nan 0.000 0.529 75 V N 5.221 125.194 119.914 0.099 0.000 2.577 75 V HA 0.434 4.564 4.120 0.016 0.000 0.303 75 V C -0.201 175.973 176.094 0.133 0.000 1.042 75 V CA -0.904 61.444 62.300 0.079 0.000 0.872 75 V CB 1.726 33.571 31.823 0.036 0.000 0.998 75 V HN 0.720 nan 8.190 nan 0.000 0.423 76 L N 4.813 126.090 121.223 0.091 0.000 2.343 76 L HA 0.768 5.117 4.340 0.016 0.000 0.275 76 L C -0.703 176.206 176.870 0.066 0.000 1.056 76 L CA -0.854 54.047 54.840 0.100 0.000 0.804 76 L CB 1.796 43.892 42.059 0.061 0.000 1.203 76 L HN 0.330 nan 8.230 nan 0.000 0.440 77 V N 0.806 120.760 119.914 0.068 0.000 2.638 77 V HA 0.942 5.072 4.120 0.016 0.000 0.306 77 V C 0.169 176.241 176.094 -0.037 0.000 1.052 77 V CA -0.365 61.935 62.300 0.000 0.000 0.885 77 V CB 1.538 33.351 31.823 -0.018 0.000 0.999 77 V HN 1.017 nan 8.190 nan 0.000 0.424 78 G N 4.219 112.993 108.800 -0.043 0.000 2.441 78 G HA2 0.552 4.522 3.960 0.016 0.000 0.294 78 G HA3 0.552 4.522 3.960 0.016 0.000 0.294 78 G C -3.294 171.586 174.900 -0.034 0.000 1.393 78 G CA -0.686 44.387 45.100 -0.044 0.000 0.796 78 G HN 0.429 nan 8.290 nan 0.000 0.494 79 P HA 0.223 nan 4.420 nan 0.000 0.231 79 P C 0.106 177.396 177.300 -0.017 0.000 1.811 79 P CA 0.176 63.264 63.100 -0.020 0.000 1.051 79 P CB 0.221 31.912 31.700 -0.015 0.000 1.951 80 T N 1.995 116.537 114.554 -0.020 0.000 2.889 80 T HA 0.339 4.699 4.350 0.016 0.000 0.291 80 T C -1.329 173.359 174.700 -0.020 0.000 0.995 80 T CA -1.901 60.187 62.100 -0.020 0.000 1.092 80 T CB 0.641 69.497 68.868 -0.020 0.000 0.954 80 T HN -0.008 nan 8.240 nan 0.000 0.506 81 P HA 0.064 nan 4.420 nan 0.000 0.217 81 P C -0.112 177.177 177.300 -0.019 0.000 1.150 81 P CA 0.594 63.683 63.100 -0.019 0.000 0.832 81 P CB -0.031 31.658 31.700 -0.019 0.000 0.787 82 V N -4.346 115.556 119.914 -0.020 0.000 3.040 82 V HA 0.492 4.622 4.120 0.016 0.000 0.312 82 V C -0.506 175.575 176.094 -0.021 0.000 1.115 82 V CA -1.454 60.834 62.300 -0.019 0.000 0.998 82 V CB 1.728 33.540 31.823 -0.019 0.000 1.042 82 V HN -0.212 nan 8.190 nan 0.000 0.433 83 N N 1.690 120.378 118.700 -0.020 0.000 2.497 83 N HA 0.495 5.244 4.740 0.016 0.000 0.268 83 N C -0.848 174.650 175.510 -0.020 0.000 1.171 83 N CA 0.241 53.278 53.050 -0.021 0.000 0.948 83 N CB 1.323 39.797 38.487 -0.022 0.000 1.069 83 N HN 0.688 nan 8.380 nan 0.000 0.460 84 I N 3.139 123.698 120.570 -0.019 0.000 2.418 84 I HA 0.277 4.456 4.170 0.016 0.000 0.287 84 I C -0.321 175.787 176.117 -0.016 0.000 1.008 84 I CA -0.710 60.578 61.300 -0.019 0.000 1.104 84 I CB 1.658 39.646 38.000 -0.019 0.000 1.264 84 I HN 0.169 nan 8.210 nan 0.000 0.438 85 I N 5.524 126.084 120.570 -0.017 0.000 2.304 85 I HA 0.432 4.611 4.170 0.016 0.000 0.291 85 I C 0.789 176.897 176.117 -0.016 0.000 1.018 85 I CA 0.047 61.338 61.300 -0.015 0.000 1.260 85 I CB 0.609 38.598 38.000 -0.019 0.000 1.390 85 I HN 0.622 nan 8.210 nan 0.000 0.475 86 G N 5.651 114.445 108.800 -0.010 0.000 2.887 86 G HA2 0.434 4.403 3.960 0.016 0.000 0.277 86 G HA3 0.434 4.403 3.960 0.016 0.000 0.277 86 G C 0.788 175.683 174.900 -0.008 0.000 1.346 86 G CA -0.565 44.529 45.100 -0.010 0.000 1.058 86 G HN 0.540 nan 8.290 nan 0.000 0.535 87 R N 0.144 120.641 120.500 -0.006 0.000 2.159 87 R HA -0.132 4.218 4.340 0.016 0.000 0.237 87 R C 2.315 178.615 176.300 0.001 0.000 1.131 87 R CA 1.519 57.617 56.100 -0.004 0.000 0.982 87 R CB -0.112 30.187 30.300 -0.002 0.000 0.868 87 R HN 0.668 nan 8.270 nan 0.000 0.453 88 N N 0.964 119.667 118.700 0.005 0.000 2.244 88 N HA -0.171 4.579 4.740 0.016 0.000 0.183 88 N C 1.545 177.061 175.510 0.009 0.000 1.016 88 N CA 1.301 54.358 53.050 0.010 0.000 0.866 88 N CB -0.231 38.266 38.487 0.017 0.000 0.980 88 N HN 0.287 nan 8.380 nan 0.000 0.430 89 L N -0.135 121.091 121.223 0.005 0.000 2.513 89 L HA 0.239 4.589 4.340 0.016 0.000 0.222 89 L C 2.280 179.145 176.870 -0.009 0.000 1.096 89 L CA -0.008 54.834 54.840 0.002 0.000 0.857 89 L CB -0.028 42.032 42.059 0.002 0.000 1.026 89 L HN 0.014 nan 8.230 nan 0.000 0.469 90 L N -0.071 121.144 121.223 -0.014 0.000 2.093 90 L HA -0.151 4.198 4.340 0.016 0.000 0.208 90 L C 2.771 179.629 176.870 -0.020 0.000 1.085 90 L CA 1.822 56.647 54.840 -0.025 0.000 0.755 90 L CB -0.781 41.264 42.059 -0.023 0.000 0.904 90 L HN 0.406 nan 8.230 nan 0.000 0.435 91 T N -3.350 111.199 114.554 -0.008 0.000 2.833 91 T HA -0.221 4.139 4.350 0.016 0.000 0.269 91 T C 1.773 176.474 174.700 0.002 0.000 1.054 91 T CA 0.939 63.038 62.100 -0.002 0.000 1.135 91 T CB -0.257 68.612 68.868 0.003 0.000 0.869 91 T HN 0.348 nan 8.240 nan 0.000 0.466 92 Q N 1.002 120.805 119.800 0.005 0.000 2.084 92 Q HA 0.024 4.373 4.340 0.016 0.000 0.202 92 Q C 2.382 178.395 176.000 0.021 0.000 0.978 92 Q CA 1.578 57.390 55.803 0.015 0.000 0.844 92 Q CB -0.399 28.350 28.738 0.019 0.000 0.898 92 Q HN 0.844 nan 8.270 nan 0.000 0.426 93 I N -3.510 117.059 120.570 -0.001 0.000 3.749 93 I HA 0.325 4.505 4.170 0.016 0.000 0.314 93 I C 0.700 176.792 176.117 -0.042 0.000 1.267 93 I CA 0.553 61.842 61.300 -0.018 0.000 1.169 93 I CB -0.171 37.757 38.000 -0.120 0.000 1.009 93 I HN 0.181 nan 8.210 nan 0.000 0.444 94 G N 1.249 110.040 108.800 -0.015 0.000 2.182 94 G HA2 -0.288 3.682 3.960 0.016 0.000 0.248 94 G HA3 -0.288 3.682 3.960 0.016 0.000 0.248 94 G C 0.092 174.979 174.900 -0.023 0.000 1.042 94 G CA 0.017 45.113 45.100 -0.006 0.000 0.775 94 G HN 0.578 nan 8.290 nan 0.000 0.501 95 C N 2.200 121.479 119.300 -0.035 0.000 2.347 95 C HA 0.833 5.302 4.460 0.016 0.000 0.353 95 C C 1.149 176.130 174.990 -0.016 0.000 1.273 95 C CA 0.577 59.573 59.018 -0.037 0.000 1.861 95 C CB -0.408 27.301 27.740 -0.052 0.000 2.420 95 C HN 0.923 nan 8.230 nan 0.000 0.542 96 T N 4.615 119.165 114.554 -0.008 0.000 2.942 96 T HA 0.620 4.979 4.350 0.016 0.000 0.289 96 T C -0.703 174.007 174.700 0.016 0.000 1.044 96 T CA -0.802 61.301 62.100 0.005 0.000 1.023 96 T CB 1.159 70.031 68.868 0.006 0.000 1.123 96 T HN 0.604 nan 8.240 nan 0.000 0.512 97 L N 2.109 123.354 121.223 0.037 0.000 2.295 97 L HA 0.530 4.880 4.340 0.016 0.000 0.285 97 L C -0.228 176.714 176.870 0.120 0.000 1.035 97 L CA -0.858 54.026 54.840 0.073 0.000 0.806 97 L CB 1.110 43.222 42.059 0.089 0.000 1.214 97 L HN 0.699 nan 8.230 nan 0.000 0.426 98 N N 4.068 122.860 118.700 0.153 0.000 2.249 98 N HA 0.664 5.414 4.740 0.016 0.000 0.296 98 N C -1.173 174.527 175.510 0.317 0.000 1.051 98 N CA -0.258 52.877 53.050 0.142 0.000 0.815 98 N CB 2.832 41.357 38.487 0.063 0.000 1.487 98 N HN 0.383 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574