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 1tcx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TILEEMSLPG RWKPKMVGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PINIIGRNLL 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 0.780 120.596 119.800 0.027 0.000 2.331 2 Q HA 0.684 5.034 4.340 0.016 0.000 0.267 2 Q C -1.225 174.795 176.000 0.032 0.000 1.006 2 Q CA -0.696 55.123 55.803 0.028 0.000 0.818 2 Q CB 1.343 30.102 28.738 0.035 0.000 1.276 2 Q HN 0.405 nan 8.270 nan 0.000 0.450 3 I N 3.600 124.185 120.570 0.025 0.000 2.389 3 I HA 0.292 4.472 4.170 0.016 0.000 0.288 3 I C 0.385 176.515 176.117 0.022 0.000 0.999 3 I CA -0.646 60.670 61.300 0.026 0.000 1.129 3 I CB 1.976 39.980 38.000 0.007 0.000 1.288 3 I HN 0.690 nan 8.210 nan 0.000 0.444 4 T N 3.468 118.054 114.554 0.052 0.000 2.824 4 T HA 0.527 4.887 4.350 0.016 0.000 0.277 4 T C 0.324 174.977 174.700 -0.078 0.000 0.975 4 T CA -0.644 61.474 62.100 0.029 0.000 0.966 4 T CB 1.301 70.302 68.868 0.223 0.000 1.054 4 T HN 0.463 nan 8.240 nan 0.000 0.533 5 L N -0.038 120.999 121.223 -0.309 0.000 3.110 5 L HA 0.341 4.691 4.340 0.016 0.000 0.266 5 L C 0.759 177.369 176.870 -0.433 0.000 1.257 5 L CA -0.585 54.059 54.840 -0.325 0.000 1.038 5 L CB -0.253 41.622 42.059 -0.308 0.000 1.395 5 L HN 0.756 nan 8.230 nan 0.000 0.566 6 W N 0.160 121.455 121.300 -0.008 0.000 2.467 6 W HA -0.015 4.655 4.660 0.017 0.000 0.275 6 W C 1.181 177.694 176.519 -0.009 0.000 1.239 6 W CA 0.043 57.383 57.345 -0.009 0.000 1.266 6 W CB 0.021 29.477 29.460 -0.006 0.000 1.112 6 W HN 0.195 nan 8.180 nan 0.000 0.576 7 Q N -0.916 118.961 119.800 0.127 0.000 2.495 7 Q HA 0.403 4.753 4.340 0.016 0.000 0.283 7 Q C -0.195 175.814 176.000 0.015 0.000 1.097 7 Q CA -0.934 54.915 55.803 0.077 0.000 0.836 7 Q CB 1.020 29.812 28.738 0.089 0.000 1.426 7 Q HN -0.156 nan 8.270 nan 0.000 0.459 8 R N 2.051 122.556 120.500 0.009 0.000 2.442 8 R HA 0.169 4.518 4.340 0.016 0.000 0.291 8 R C -1.902 174.394 176.300 -0.007 0.000 1.069 8 R CA -1.243 54.851 56.100 -0.010 0.000 1.022 8 R CB 0.198 30.493 30.300 -0.008 0.000 0.976 8 R HN 0.389 nan 8.270 nan 0.000 0.443 9 P HA 0.035 nan 4.420 nan 0.000 0.249 9 P C -0.775 176.519 177.300 -0.011 0.000 1.737 9 P CA 0.270 63.362 63.100 -0.014 0.000 1.128 9 P CB 0.079 31.764 31.700 -0.026 0.000 1.942 10 L N 3.387 124.608 121.223 -0.003 0.000 2.292 10 L HA 0.450 4.800 4.340 0.016 0.000 0.284 10 L C 0.870 177.740 176.870 -0.000 0.000 1.065 10 L CA -0.797 54.041 54.840 -0.003 0.000 0.806 10 L CB 1.577 43.635 42.059 -0.000 0.000 1.175 10 L HN 0.132 nan 8.230 nan 0.000 0.431 11 V N -0.647 119.265 119.914 -0.002 0.000 3.141 11 V HA 0.638 4.768 4.120 0.016 0.000 0.312 11 V C -0.140 175.956 176.094 0.003 0.000 1.157 11 V CA -0.699 61.603 62.300 0.003 0.000 1.041 11 V CB 1.885 33.708 31.823 0.000 0.000 1.071 11 V HN 0.621 nan 8.190 nan 0.000 0.441 12 T N 3.412 117.970 114.554 0.008 0.000 2.799 12 T HA 0.738 5.098 4.350 0.016 0.000 0.286 12 T C -0.119 174.586 174.700 0.009 0.000 0.973 12 T CA -0.022 62.082 62.100 0.006 0.000 1.035 12 T CB 0.715 69.588 68.868 0.008 0.000 0.932 12 T HN 0.896 nan 8.240 nan 0.000 0.469 13 I N -0.269 120.303 120.570 0.004 0.000 2.740 13 I HA 0.733 4.913 4.170 0.016 0.000 0.303 13 I C -0.578 175.540 176.117 0.001 0.000 1.044 13 I CA -1.214 60.088 61.300 0.004 0.000 1.064 13 I CB 2.107 40.106 38.000 -0.002 0.000 1.249 13 I HN 0.337 nan 8.210 nan 0.000 0.433 14 K N 5.432 125.834 120.400 0.002 0.000 2.358 14 K HA 0.706 5.036 4.320 0.016 0.000 0.260 14 K C -1.753 174.843 176.600 -0.007 0.000 0.956 14 K CA -0.699 55.587 56.287 -0.002 0.000 0.834 14 K CB 2.045 34.546 32.500 0.002 0.000 1.102 14 K HN 0.837 nan 8.250 nan 0.000 0.431 15 I N 2.672 123.232 120.570 -0.016 0.000 2.610 15 I HA 0.342 4.522 4.170 0.016 0.000 0.289 15 I C 0.232 176.330 176.117 -0.031 0.000 1.163 15 I CA 0.171 61.456 61.300 -0.025 0.000 1.044 15 I CB 1.724 39.704 38.000 -0.033 0.000 1.251 15 I HN 0.872 nan 8.210 nan 0.000 0.424 16 G N 4.476 113.257 108.800 -0.031 0.000 2.176 16 G HA2 -0.133 3.837 3.960 0.016 0.000 0.252 16 G HA3 -0.133 3.837 3.960 0.016 0.000 0.252 16 G C 1.052 175.939 174.900 -0.021 0.000 1.024 16 G CA 0.334 45.415 45.100 -0.031 0.000 0.755 16 G HN 2.119 nan 8.290 nan 0.000 0.507 17 G N -1.845 106.945 108.800 -0.016 0.000 2.155 17 G HA2 -0.240 3.730 3.960 0.016 0.000 0.257 17 G HA3 -0.240 3.730 3.960 0.016 0.000 0.257 17 G C 0.199 175.091 174.900 -0.012 0.000 0.983 17 G CA 1.282 46.375 45.100 -0.012 0.000 0.676 17 G HN 1.285 nan 8.290 nan 0.000 0.528 18 Q N -0.695 119.096 119.800 -0.016 0.000 2.309 18 Q HA 0.740 5.090 4.340 0.016 0.000 0.264 18 Q C 0.063 176.055 176.000 -0.013 0.000 1.008 18 Q CA -0.796 54.998 55.803 -0.016 0.000 0.853 18 Q CB 2.018 30.743 28.738 -0.021 0.000 1.314 18 Q HN 0.329 nan 8.270 nan 0.000 0.448 19 L N 1.748 122.964 121.223 -0.010 0.000 2.343 19 L HA 0.577 4.927 4.340 0.016 0.000 0.275 19 L C -0.197 176.667 176.870 -0.010 0.000 1.056 19 L CA -0.446 54.389 54.840 -0.008 0.000 0.804 19 L CB 1.035 43.091 42.059 -0.004 0.000 1.203 19 L HN 0.490 nan 8.230 nan 0.000 0.440 20 K N 0.954 121.349 120.400 -0.009 0.000 2.522 20 K HA 0.462 4.792 4.320 0.016 0.000 0.275 20 K C -1.507 175.088 176.600 -0.008 0.000 1.006 20 K CA -0.919 55.361 56.287 -0.011 0.000 0.890 20 K CB 2.494 34.984 32.500 -0.017 0.000 1.475 20 K HN 0.399 nan 8.250 nan 0.000 0.441 21 E N 0.583 120.778 120.200 -0.009 0.000 2.171 21 E HA 0.657 5.017 4.350 0.016 0.000 0.271 21 E C -1.761 174.833 176.600 -0.010 0.000 0.916 21 E CA -0.587 55.809 56.400 -0.007 0.000 0.774 21 E CB 1.671 31.368 29.700 -0.005 0.000 1.128 21 E HN 0.617 nan 8.360 nan 0.000 0.403 22 A N 3.571 126.385 122.820 -0.010 0.000 2.556 22 A HA 0.605 4.935 4.320 0.016 0.000 0.294 22 A C -1.808 175.768 177.584 -0.013 0.000 1.091 22 A CA -0.788 51.242 52.037 -0.013 0.000 0.704 22 A CB 1.216 20.208 19.000 -0.013 0.000 1.300 22 A HN 0.586 nan 8.150 nan 0.000 0.406 23 L N 1.395 122.608 121.223 -0.016 0.000 2.276 23 L HA 0.532 4.882 4.340 0.016 0.000 0.286 23 L C -0.727 176.130 176.870 -0.021 0.000 1.061 23 L CA -0.210 54.619 54.840 -0.019 0.000 0.807 23 L CB 0.710 42.756 42.059 -0.021 0.000 1.177 23 L HN 0.579 nan 8.230 nan 0.000 0.429 24 L N 5.045 126.253 121.223 -0.024 0.000 2.325 24 L HA 0.286 4.636 4.340 0.016 0.000 0.284 24 L C -0.392 176.461 176.870 -0.029 0.000 1.089 24 L CA -0.081 54.742 54.840 -0.027 0.000 0.836 24 L CB 0.387 42.428 42.059 -0.030 0.000 1.184 24 L HN 0.570 nan 8.230 nan 0.000 0.444 25 D N 2.098 122.482 120.400 -0.027 0.000 2.461 25 D HA 0.105 4.755 4.640 0.016 0.000 0.240 25 D C 1.199 177.483 176.300 -0.026 0.000 1.094 25 D CA -0.324 53.659 54.000 -0.029 0.000 0.868 25 D CB 1.578 42.361 40.800 -0.029 0.000 1.062 25 D HN 0.597 nan 8.370 nan 0.000 0.530 26 T N -0.195 114.343 114.554 -0.027 0.000 3.035 26 T HA 0.004 4.364 4.350 0.016 0.000 0.268 26 T C 1.667 176.354 174.700 -0.021 0.000 1.109 26 T CA 0.695 62.782 62.100 -0.021 0.000 1.119 26 T CB 0.071 68.928 68.868 -0.017 0.000 0.900 26 T HN 0.298 nan 8.240 nan 0.000 0.503 27 G N 0.614 109.397 108.800 -0.028 0.000 2.985 27 G HA2 0.498 4.468 3.960 0.016 0.000 0.209 27 G HA3 0.498 4.468 3.960 0.016 0.000 0.209 27 G C 0.402 175.284 174.900 -0.030 0.000 1.165 27 G CA 0.010 45.092 45.100 -0.029 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.478 123.282 122.820 -0.027 0.000 2.258 28 A HA 0.522 4.852 4.320 0.016 0.000 0.316 28 A C 0.659 178.233 177.584 -0.017 0.000 1.279 28 A CA -0.524 51.498 52.037 -0.026 0.000 0.876 28 A CB 0.823 19.807 19.000 -0.025 0.000 1.170 28 A HN 0.057 nan 8.150 nan 0.000 0.520 29 D N 1.064 121.456 120.400 -0.013 0.000 2.178 29 D HA -0.054 4.595 4.640 0.016 0.000 0.202 29 D C 0.037 176.338 176.300 0.002 0.000 0.974 29 D CA 1.481 55.479 54.000 -0.004 0.000 0.841 29 D CB 0.328 41.129 40.800 0.002 0.000 0.953 29 D HN 0.611 nan 8.370 nan 0.000 0.478 30 D N -0.558 119.842 120.400 0.001 0.000 2.497 30 D HA 0.251 4.901 4.640 0.016 0.000 0.243 30 D C -0.367 175.934 176.300 0.002 0.000 1.039 30 D CA -0.351 53.654 54.000 0.008 0.000 1.052 30 D CB 1.570 42.380 40.800 0.016 0.000 1.344 30 D HN -0.287 nan 8.370 nan 0.000 0.553 31 T N 1.028 115.587 114.554 0.009 0.000 2.743 31 T HA 0.499 4.859 4.350 0.016 0.000 0.292 31 T C 0.185 174.889 174.700 0.008 0.000 0.972 31 T CA -0.367 61.736 62.100 0.005 0.000 0.967 31 T CB 0.201 69.074 68.868 0.009 0.000 0.926 31 T HN 0.131 nan 8.240 nan 0.000 0.459 32 I N 4.335 124.904 120.570 -0.002 0.000 2.465 32 I HA 0.485 4.665 4.170 0.016 0.000 0.291 32 I C -0.484 175.626 176.117 -0.012 0.000 1.014 32 I CA -0.923 60.376 61.300 -0.003 0.000 1.093 32 I CB 1.716 39.710 38.000 -0.010 0.000 1.267 32 I HN 0.307 nan 8.210 nan 0.000 0.431 33 L N 4.799 126.013 121.223 -0.015 0.000 2.333 33 L HA 0.487 4.837 4.340 0.016 0.000 0.269 33 L C 0.228 177.078 176.870 -0.032 0.000 1.010 33 L CA -0.852 53.972 54.840 -0.027 0.000 0.818 33 L CB 2.028 44.064 42.059 -0.039 0.000 1.306 33 L HN 0.590 nan 8.230 nan 0.000 0.430 34 E N 0.547 120.726 120.200 -0.034 0.000 2.425 34 E HA -0.014 4.346 4.350 0.016 0.000 0.258 34 E C -0.456 176.116 176.600 -0.045 0.000 1.151 34 E CA -0.322 56.057 56.400 -0.035 0.000 0.958 34 E CB 0.499 30.180 29.700 -0.030 0.000 0.968 34 E HN 0.332 nan 8.360 nan 0.000 0.451 35 E N 1.877 122.049 120.200 -0.046 0.000 2.558 35 E HA -0.037 4.323 4.350 0.016 0.000 0.255 35 E C -0.694 175.870 176.600 -0.061 0.000 0.968 35 E CA 0.875 57.242 56.400 -0.056 0.000 0.939 35 E CB 0.025 29.696 29.700 -0.048 0.000 0.921 35 E HN 0.418 nan 8.360 nan 0.000 0.477 36 M N 0.811 120.362 119.600 -0.081 0.000 2.833 36 M HA 0.459 4.949 4.480 0.016 0.000 0.270 36 M C -1.165 175.060 176.300 -0.124 0.000 1.209 36 M CA -0.922 54.322 55.300 -0.093 0.000 0.826 36 M CB 1.613 34.152 32.600 -0.103 0.000 1.657 36 M HN 0.095 nan 8.290 nan 0.000 0.492 37 S N 2.021 117.653 115.700 -0.113 0.000 2.422 37 S HA 0.734 5.214 4.470 0.016 0.000 0.298 37 S C -0.658 173.831 174.600 -0.186 0.000 1.118 37 S CA -0.739 57.393 58.200 -0.113 0.000 1.083 37 S CB 0.396 63.565 63.200 -0.052 0.000 0.971 37 S HN 0.497 nan 8.310 nan 0.000 0.478 38 L N 4.337 125.364 121.223 -0.327 0.000 2.342 38 L HA 0.567 4.917 4.340 0.016 0.000 0.271 38 L C -1.966 174.804 176.870 -0.166 0.000 1.008 38 L CA -2.408 52.170 54.840 -0.438 0.000 0.818 38 L CB 1.774 43.183 42.059 -1.083 0.000 1.296 38 L HN 0.401 nan 8.230 nan 0.000 0.427 39 P HA 0.276 nan 4.420 nan 0.000 0.268 39 P C 0.049 177.484 177.300 0.225 0.000 1.205 39 P CA 0.398 63.549 63.100 0.085 0.000 0.771 39 P CB 1.218 32.946 31.700 0.045 0.000 0.858 40 G N 2.303 111.235 108.800 0.219 0.000 2.500 40 G HA2 -0.118 3.852 3.960 0.016 0.000 0.209 40 G HA3 -0.118 3.852 3.960 0.016 0.000 0.209 40 G C -0.902 174.143 174.900 0.242 0.000 1.283 40 G CA -0.838 44.389 45.100 0.211 0.000 0.960 40 G HN 0.708 nan 8.290 nan 0.000 0.528 41 R N -0.172 120.411 120.500 0.140 0.000 2.643 41 R HA 0.667 5.017 4.340 0.016 0.000 0.272 41 R C -0.018 176.273 176.300 -0.015 0.000 0.995 41 R CA -0.259 55.865 56.100 0.040 0.000 1.032 41 R CB 1.395 31.666 30.300 -0.048 0.000 1.126 41 R HN 0.789 nan 8.270 nan 0.000 0.505 42 W N 0.880 122.001 121.300 -0.298 0.000 2.962 42 W HA 0.533 5.197 4.660 0.006 0.000 0.341 42 W C -1.316 175.055 176.519 -0.247 0.000 1.155 42 W CA -1.014 56.044 57.345 -0.479 0.000 1.165 42 W CB 0.895 29.894 29.460 -0.768 0.000 1.435 42 W HN 0.483 nan 8.180 nan 0.000 0.546 43 K N 1.630 122.088 120.400 0.097 0.000 2.395 43 K HA 0.640 4.970 4.320 0.016 0.000 0.247 43 K C -2.902 173.834 176.600 0.227 0.000 0.973 43 K CA -1.857 54.426 56.287 -0.008 0.000 0.828 43 K CB 2.485 34.964 32.500 -0.035 0.000 1.272 43 K HN 0.088 nan 8.250 nan 0.000 0.439 44 P HA 0.288 nan 4.420 nan 0.000 0.282 44 P C -1.365 176.025 177.300 0.150 0.000 1.249 44 P CA -0.442 62.814 63.100 0.261 0.000 0.806 44 P CB 1.367 33.180 31.700 0.189 0.000 0.984 45 K N 1.739 122.223 120.400 0.140 0.000 2.527 45 K HA 0.568 4.898 4.320 0.016 0.000 0.260 45 K C -1.337 175.329 176.600 0.109 0.000 0.937 45 K CA -0.941 55.408 56.287 0.103 0.000 0.826 45 K CB 1.929 34.483 32.500 0.091 0.000 1.359 45 K HN 0.339 nan 8.250 nan 0.000 0.434 46 M N 3.607 123.282 119.600 0.125 0.000 2.294 46 M HA 0.455 4.945 4.480 0.016 0.000 0.335 46 M C -1.818 174.641 176.300 0.265 0.000 1.079 46 M CA -0.647 54.767 55.300 0.189 0.000 0.982 46 M CB 1.734 34.414 32.600 0.133 0.000 1.651 46 M HN 0.306 nan 8.290 nan 0.000 0.437 47 V N 3.786 123.865 119.914 0.277 0.000 2.760 47 V HA 0.914 5.044 4.120 0.016 0.000 0.309 47 V C -0.370 175.629 176.094 -0.159 0.000 1.077 47 V CA -0.464 61.903 62.300 0.112 0.000 0.910 47 V CB 2.344 34.194 31.823 0.045 0.000 1.008 47 V HN 0.918 nan 8.190 nan 0.000 0.424 48 G N 2.631 111.028 108.800 -0.670 0.000 2.470 48 G HA2 0.702 4.672 3.960 0.016 0.000 0.320 48 G HA3 0.702 4.672 3.960 0.016 0.000 0.320 48 G C -0.131 174.398 174.900 -0.618 0.000 1.245 48 G CA 0.155 44.402 45.100 -1.421 0.000 0.935 48 G HN 1.112 nan 8.290 nan 0.000 0.476 49 G N 0.496 109.042 108.800 -0.424 0.000 3.122 49 G HA2 0.420 4.390 3.960 0.016 0.000 0.180 49 G HA3 0.420 4.390 3.960 0.016 0.000 0.180 49 G C 0.695 175.484 174.900 -0.185 0.000 1.279 49 G CA -0.500 44.461 45.100 -0.231 0.000 0.987 49 G HN 0.461 nan 8.290 nan 0.000 0.589 50 I N 0.726 121.227 120.570 -0.115 0.000 2.315 50 I HA 0.073 4.253 4.170 0.016 0.000 0.248 50 I C 2.485 178.562 176.117 -0.067 0.000 1.117 50 I CA 1.829 63.081 61.300 -0.079 0.000 1.404 50 I CB -0.018 37.948 38.000 -0.056 0.000 1.071 50 I HN 0.435 nan 8.210 nan 0.000 0.419 51 G N -0.950 107.810 108.800 -0.067 0.000 3.189 51 G HA2 0.510 4.480 3.960 0.016 0.000 0.225 51 G HA3 0.510 4.480 3.960 0.016 0.000 0.225 51 G C 0.657 175.540 174.900 -0.027 0.000 1.159 51 G CA 0.408 45.486 45.100 -0.038 0.000 0.763 51 G HN 0.736 nan 8.290 nan 0.000 0.549 52 G N -0.652 108.105 108.800 -0.072 0.000 2.297 52 G HA2 0.092 4.062 3.960 0.016 0.000 0.209 52 G HA3 0.092 4.062 3.960 0.016 0.000 0.209 52 G C -1.121 173.694 174.900 -0.141 0.000 1.267 52 G CA -1.038 44.056 45.100 -0.010 0.000 1.127 52 G HN 0.204 nan 8.290 nan 0.000 0.498 53 F N 0.943 120.894 119.950 0.002 0.000 2.522 53 F HA 0.805 5.340 4.527 0.013 0.000 0.324 53 F C 0.945 176.747 175.800 0.003 0.000 1.077 53 F CA -0.476 57.526 58.000 0.004 0.000 0.944 53 F CB 1.897 40.901 39.000 0.006 0.000 1.175 53 F HN 0.633 nan 8.300 nan 0.000 0.468 54 I N -0.118 120.552 120.570 0.166 0.000 2.892 54 I HA 0.615 4.795 4.170 0.016 0.000 0.306 54 I C -1.078 175.109 176.117 0.118 0.000 1.078 54 I CA -1.155 60.205 61.300 0.100 0.000 1.032 54 I CB 2.060 40.081 38.000 0.036 0.000 1.229 54 I HN 0.279 nan 8.210 nan 0.000 0.435 55 K N 3.963 124.412 120.400 0.081 0.000 2.185 55 K HA 0.687 5.016 4.320 0.016 0.000 0.269 55 K C -0.987 175.635 176.600 0.037 0.000 0.987 55 K CA -0.386 55.947 56.287 0.076 0.000 0.865 55 K CB 1.736 34.279 32.500 0.070 0.000 1.090 55 K HN 0.744 nan 8.250 nan 0.000 0.450 56 V N 0.907 120.840 119.914 0.032 0.000 3.156 56 V HA 0.688 4.818 4.120 0.016 0.000 0.311 56 V C -0.644 175.412 176.094 -0.064 0.000 1.208 56 V CA -1.251 61.034 62.300 -0.024 0.000 1.063 56 V CB 1.723 33.548 31.823 0.005 0.000 1.098 56 V HN 0.703 nan 8.190 nan 0.000 0.452 57 R N 1.050 121.450 120.500 -0.166 0.000 2.445 57 R HA 0.539 4.888 4.340 0.016 0.000 0.308 57 R C -0.911 175.362 176.300 -0.046 0.000 0.961 57 R CA -0.490 55.437 56.100 -0.288 0.000 0.862 57 R CB 2.078 31.866 30.300 -0.853 0.000 1.144 57 R HN 0.894 nan 8.270 nan 0.000 0.447 58 Q N 3.124 122.945 119.800 0.034 0.000 2.278 58 Q HA 0.261 4.611 4.340 0.016 0.000 0.257 58 Q C -1.502 174.470 176.000 -0.047 0.000 0.928 58 Q CA -0.477 55.358 55.803 0.052 0.000 0.932 58 Q CB 0.844 29.629 28.738 0.077 0.000 1.221 58 Q HN 0.512 nan 8.270 nan 0.000 0.434 59 Y N 1.985 122.340 120.300 0.091 0.000 2.409 59 Y HA 0.367 4.925 4.550 0.014 0.000 0.343 59 Y C -0.404 175.533 175.900 0.062 0.000 0.973 59 Y CA -0.893 57.262 58.100 0.090 0.000 1.064 59 Y CB 1.796 40.294 38.460 0.063 0.000 1.207 59 Y HN 0.602 nan 8.280 nan 0.000 0.452 60 D N 2.314 122.820 120.400 0.176 0.000 2.228 60 D HA 0.222 4.872 4.640 0.016 0.000 0.247 60 D C -0.368 175.995 176.300 0.105 0.000 0.995 60 D CA -0.219 53.850 54.000 0.115 0.000 0.903 60 D CB 1.338 42.182 40.800 0.074 0.000 1.205 60 D HN 0.503 nan 8.370 nan 0.000 0.459 61 Q N 0.039 119.885 119.800 0.075 0.000 2.478 61 Q HA -0.160 4.190 4.340 0.016 0.000 0.286 61 Q C -0.422 175.611 176.000 0.056 0.000 1.299 61 Q CA 0.607 56.445 55.803 0.058 0.000 0.826 61 Q CB -1.289 27.480 28.738 0.052 0.000 1.199 61 Q HN 0.446 nan 8.270 nan 0.000 0.451 62 I N 1.053 121.657 120.570 0.058 0.000 2.428 62 I HA 0.233 4.412 4.170 0.016 0.000 0.289 62 I C 0.791 176.922 176.117 0.023 0.000 1.019 62 I CA -0.899 60.423 61.300 0.037 0.000 1.351 62 I CB 0.916 38.935 38.000 0.031 0.000 1.412 62 I HN 0.183 nan 8.210 nan 0.000 0.513 63 L N 8.178 129.409 121.223 0.014 0.000 2.305 63 L HA 0.582 4.931 4.340 0.016 0.000 0.281 63 L C -0.559 176.315 176.870 0.006 0.000 1.085 63 L CA 0.138 54.986 54.840 0.013 0.000 0.813 63 L CB 0.920 42.986 42.059 0.011 0.000 1.157 63 L HN 0.561 nan 8.230 nan 0.000 0.436 64 I N 3.408 123.985 120.570 0.011 0.000 2.692 64 I HA 0.404 4.584 4.170 0.016 0.000 0.293 64 I C -1.335 174.795 176.117 0.020 0.000 1.200 64 I CA -0.333 60.972 61.300 0.008 0.000 1.036 64 I CB 1.894 39.896 38.000 0.004 0.000 1.258 64 I HN 0.706 nan 8.210 nan 0.000 0.421 65 E N 7.648 127.861 120.200 0.022 0.000 2.151 65 E HA 0.534 4.894 4.350 0.016 0.000 0.275 65 E C -1.204 175.421 176.600 0.042 0.000 0.936 65 E CA -0.576 55.848 56.400 0.039 0.000 0.777 65 E CB 2.457 32.175 29.700 0.030 0.000 1.108 65 E HN 0.445 nan 8.360 nan 0.000 0.401 66 I N 2.415 123.023 120.570 0.063 0.000 2.411 66 I HA 0.154 4.333 4.170 0.016 0.000 0.284 66 I C -0.284 175.888 176.117 0.092 0.000 1.012 66 I CA -0.758 60.568 61.300 0.043 0.000 1.119 66 I CB 1.289 39.294 38.000 0.008 0.000 1.261 66 I HN 0.735 nan 8.210 nan 0.000 0.448 67 C N 5.407 124.758 119.300 0.084 0.000 4.028 67 C HA -0.146 4.323 4.460 0.016 0.000 0.300 67 C C 1.578 176.694 174.990 0.211 0.000 1.399 67 C CA 0.561 59.654 59.018 0.126 0.000 2.051 67 C CB -2.656 25.153 27.740 0.116 0.000 1.318 67 C HN 1.332 nan 8.230 nan 0.000 0.696 68 G N -0.338 108.532 108.800 0.116 0.000 2.153 68 G HA2 -0.258 3.712 3.960 0.016 0.000 0.252 68 G HA3 -0.258 3.712 3.960 0.016 0.000 0.252 68 G C -0.149 174.745 174.900 -0.010 0.000 0.994 68 G CA 0.635 45.759 45.100 0.039 0.000 0.698 68 G HN 0.954 nan 8.290 nan 0.000 0.521 69 H N 0.217 119.288 119.070 0.001 0.000 2.539 69 H HA 0.347 4.913 4.556 0.016 0.000 0.332 69 H C 0.035 175.364 175.328 0.002 0.000 1.031 69 H CA -0.680 55.369 56.048 0.002 0.000 1.206 69 H CB 1.219 30.983 29.762 0.003 0.000 1.446 69 H HN 0.162 nan 8.280 nan 0.000 0.496 70 K N 2.078 122.532 120.400 0.091 0.000 2.297 70 K HA 0.500 4.830 4.320 0.016 0.000 0.286 70 K C -0.399 176.237 176.600 0.061 0.000 1.053 70 K CA -0.375 55.947 56.287 0.057 0.000 0.940 70 K CB 1.184 33.701 32.500 0.028 0.000 1.019 70 K HN 0.562 nan 8.250 nan 0.000 0.475 71 A N 3.783 126.632 122.820 0.048 0.000 2.380 71 A HA 0.751 5.081 4.320 0.016 0.000 0.315 71 A C -0.794 176.807 177.584 0.029 0.000 1.101 71 A CA -0.830 51.230 52.037 0.038 0.000 0.771 71 A CB 0.811 19.829 19.000 0.031 0.000 1.287 71 A HN 0.716 nan 8.150 nan 0.000 0.436 72 I N 1.427 122.013 120.570 0.028 0.000 2.503 72 I HA 0.593 4.773 4.170 0.016 0.000 0.282 72 I C 0.373 176.508 176.117 0.030 0.000 1.059 72 I CA -0.057 61.260 61.300 0.027 0.000 1.081 72 I CB 1.885 39.901 38.000 0.026 0.000 1.210 72 I HN 0.925 nan 8.210 nan 0.000 0.450 73 G N 3.216 112.037 108.800 0.034 0.000 2.570 73 G HA2 0.388 4.358 3.960 0.016 0.000 0.310 73 G HA3 0.388 4.358 3.960 0.016 0.000 0.310 73 G C -1.219 173.712 174.900 0.051 0.000 1.266 73 G CA -0.407 44.716 45.100 0.038 0.000 0.825 73 G HN 0.238 nan 8.290 nan 0.000 0.483 74 T N 0.581 115.167 114.554 0.053 0.000 2.794 74 T HA 0.516 4.876 4.350 0.016 0.000 0.296 74 T C -0.275 174.466 174.700 0.069 0.000 0.949 74 T CA 0.016 62.159 62.100 0.070 0.000 1.101 74 T CB 1.218 70.122 68.868 0.060 0.000 0.905 74 T HN 0.484 nan 8.240 nan 0.000 0.516 75 V N 5.176 125.149 119.914 0.098 0.000 2.588 75 V HA 0.455 4.585 4.120 0.016 0.000 0.304 75 V C -0.230 175.944 176.094 0.134 0.000 1.042 75 V CA -0.940 61.410 62.300 0.084 0.000 0.877 75 V CB 1.772 33.627 31.823 0.052 0.000 0.996 75 V HN 0.730 nan 8.190 nan 0.000 0.425 76 L N 4.796 126.073 121.223 0.091 0.000 2.309 76 L HA 0.711 5.061 4.340 0.016 0.000 0.282 76 L C -0.618 176.292 176.870 0.066 0.000 1.036 76 L CA -0.788 54.107 54.840 0.092 0.000 0.806 76 L CB 1.820 43.910 42.059 0.052 0.000 1.220 76 L HN 0.322 nan 8.230 nan 0.000 0.429 77 V N 1.649 121.603 119.914 0.067 0.000 2.555 77 V HA 0.956 5.086 4.120 0.016 0.000 0.302 77 V C 0.323 176.395 176.094 -0.038 0.000 1.038 77 V CA -0.222 62.082 62.300 0.007 0.000 0.887 77 V CB 1.613 33.443 31.823 0.012 0.000 0.991 77 V HN 1.011 nan 8.190 nan 0.000 0.434 78 G N 4.517 113.292 108.800 -0.043 0.000 2.320 78 G HA2 0.425 4.395 3.960 0.016 0.000 0.296 78 G HA3 0.425 4.395 3.960 0.016 0.000 0.296 78 G C -3.200 171.680 174.900 -0.034 0.000 1.306 78 G CA -0.536 44.536 45.100 -0.046 0.000 0.836 78 G HN 0.437 nan 8.290 nan 0.000 0.517 79 P HA 0.218 nan 4.420 nan 0.000 0.225 79 P C -0.031 177.257 177.300 -0.019 0.000 1.813 79 P CA 0.299 63.387 63.100 -0.021 0.000 1.013 79 P CB 0.204 31.895 31.700 -0.015 0.000 1.961 80 T N 2.386 116.927 114.554 -0.022 0.000 2.875 80 T HA 0.344 4.704 4.350 0.016 0.000 0.284 80 T C -1.088 173.599 174.700 -0.021 0.000 0.995 80 T CA -2.095 59.991 62.100 -0.023 0.000 1.060 80 T CB 0.859 69.713 68.868 -0.024 0.000 0.967 80 T HN 0.066 nan 8.240 nan 0.000 0.476 81 P HA 0.207 nan 4.420 nan 0.000 0.223 81 P C 0.272 177.561 177.300 -0.019 0.000 1.151 81 P CA 0.650 63.738 63.100 -0.019 0.000 0.787 81 P CB 0.363 32.051 31.700 -0.019 0.000 0.788 82 I N -1.422 119.135 120.570 -0.021 0.000 3.004 82 I HA 0.269 4.449 4.170 0.016 0.000 0.305 82 I C -1.296 174.809 176.117 -0.021 0.000 1.312 82 I CA -1.146 60.142 61.300 -0.020 0.000 0.992 82 I CB 2.299 40.287 38.000 -0.019 0.000 1.282 82 I HN -0.368 nan 8.210 nan 0.000 0.449 83 N N 5.744 124.432 118.700 -0.020 0.000 2.470 83 N HA 0.416 5.166 4.740 0.016 0.000 0.268 83 N C -1.011 174.488 175.510 -0.019 0.000 1.136 83 N CA 0.276 53.314 53.050 -0.020 0.000 0.961 83 N CB 1.036 39.511 38.487 -0.020 0.000 1.067 83 N HN 0.362 nan 8.380 nan 0.000 0.468 84 I N 3.370 123.929 120.570 -0.019 0.000 2.389 84 I HA 0.280 4.459 4.170 0.016 0.000 0.288 84 I C -0.233 175.875 176.117 -0.016 0.000 0.999 84 I CA -0.674 60.615 61.300 -0.019 0.000 1.129 84 I CB 1.498 39.485 38.000 -0.021 0.000 1.288 84 I HN 0.171 nan 8.210 nan 0.000 0.444 85 I N 5.814 126.374 120.570 -0.017 0.000 2.297 85 I HA 0.344 4.524 4.170 0.016 0.000 0.291 85 I C 0.857 176.965 176.117 -0.016 0.000 1.033 85 I CA 0.068 61.359 61.300 -0.014 0.000 1.253 85 I CB 0.749 38.739 38.000 -0.017 0.000 1.396 85 I HN 0.583 nan 8.210 nan 0.000 0.476 86 G N 5.719 114.512 108.800 -0.011 0.000 2.535 86 G HA2 0.371 4.341 3.960 0.016 0.000 0.303 86 G HA3 0.371 4.341 3.960 0.016 0.000 0.303 86 G C 0.904 175.798 174.900 -0.009 0.000 1.237 86 G CA -0.509 44.585 45.100 -0.011 0.000 0.986 86 G HN 0.577 nan 8.290 nan 0.000 0.494 87 R N 0.109 120.604 120.500 -0.008 0.000 2.127 87 R HA -0.144 4.206 4.340 0.016 0.000 0.238 87 R C 2.434 178.733 176.300 -0.002 0.000 1.134 87 R CA 1.510 57.606 56.100 -0.007 0.000 0.975 87 R CB -0.191 30.107 30.300 -0.004 0.000 0.865 87 R HN 0.722 nan 8.270 nan 0.000 0.447 88 N N 1.151 119.853 118.700 0.003 0.000 2.205 88 N HA -0.198 4.552 4.740 0.016 0.000 0.186 88 N C 1.517 177.031 175.510 0.007 0.000 1.015 88 N CA 1.475 54.530 53.050 0.008 0.000 0.862 88 N CB -0.207 38.289 38.487 0.014 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.276 120.948 121.223 0.002 0.000 2.425 89 L HA 0.221 4.571 4.340 0.016 0.000 0.215 89 L C 2.398 179.261 176.870 -0.012 0.000 1.065 89 L CA 0.013 54.853 54.840 0.000 0.000 0.842 89 L CB -0.119 41.941 42.059 0.001 0.000 1.033 89 L HN -0.010 nan 8.230 nan 0.000 0.474 90 L N 0.244 121.457 121.223 -0.018 0.000 2.131 90 L HA -0.179 4.171 4.340 0.016 0.000 0.210 90 L C 2.736 179.589 176.870 -0.028 0.000 1.092 90 L CA 1.903 56.724 54.840 -0.032 0.000 0.759 90 L CB -0.877 41.165 42.059 -0.028 0.000 0.903 90 L HN 0.434 nan 8.230 nan 0.000 0.435 91 T N -3.773 110.773 114.554 -0.014 0.000 2.951 91 T HA -0.171 4.189 4.350 0.016 0.000 0.268 91 T C 1.738 176.436 174.700 -0.004 0.000 1.073 91 T CA 0.744 62.839 62.100 -0.009 0.000 1.134 91 T CB -0.172 68.695 68.868 -0.002 0.000 0.884 91 T HN 0.384 nan 8.240 nan 0.000 0.479 92 Q N 0.942 120.742 119.800 -0.000 0.000 2.172 92 Q HA 0.150 4.500 4.340 0.016 0.000 0.200 92 Q C 2.251 178.260 176.000 0.014 0.000 0.964 92 Q CA 1.096 56.906 55.803 0.011 0.000 0.855 92 Q CB -0.326 28.422 28.738 0.018 0.000 0.918 92 Q HN 0.806 nan 8.270 nan 0.000 0.444 93 I N -3.838 116.721 120.570 -0.018 0.000 3.812 93 I HA 0.372 4.552 4.170 0.016 0.000 0.320 93 I C 0.730 176.798 176.117 -0.082 0.000 1.276 93 I CA 0.439 61.705 61.300 -0.057 0.000 1.164 93 I CB -0.109 37.760 38.000 -0.218 0.000 1.009 93 I HN 0.135 nan 8.210 nan 0.000 0.431 94 G N 1.518 110.296 108.800 -0.036 0.000 2.160 94 G HA2 -0.294 3.676 3.960 0.016 0.000 0.244 94 G HA3 -0.294 3.676 3.960 0.016 0.000 0.244 94 G C 0.177 175.054 174.900 -0.039 0.000 1.022 94 G CA 0.052 45.138 45.100 -0.023 0.000 0.741 94 G HN 0.595 nan 8.290 nan 0.000 0.508 95 C N 2.043 121.312 119.300 -0.053 0.000 2.514 95 C HA 0.811 5.281 4.460 0.016 0.000 0.392 95 C C 1.184 176.159 174.990 -0.026 0.000 1.294 95 C CA 0.802 59.791 59.018 -0.047 0.000 1.957 95 C CB -0.375 27.328 27.740 -0.062 0.000 2.541 95 C HN 1.074 nan 8.230 nan 0.000 0.569 96 T N 4.579 119.122 114.554 -0.018 0.000 2.901 96 T HA 0.602 4.962 4.350 0.016 0.000 0.293 96 T C -0.869 173.833 174.700 0.004 0.000 1.084 96 T CA -0.828 61.267 62.100 -0.008 0.000 1.008 96 T CB 1.052 69.913 68.868 -0.012 0.000 1.170 96 T HN 0.611 nan 8.240 nan 0.000 0.509 97 L N 1.844 123.079 121.223 0.020 0.000 2.295 97 L HA 0.579 4.929 4.340 0.016 0.000 0.285 97 L C -0.709 176.200 176.870 0.064 0.000 1.035 97 L CA -0.825 54.050 54.840 0.058 0.000 0.806 97 L CB 1.209 43.327 42.059 0.098 0.000 1.214 97 L HN 0.744 nan 8.230 nan 0.000 0.426 98 N N 3.538 122.292 118.700 0.090 0.000 2.260 98 N HA 0.737 5.487 4.740 0.016 0.000 0.293 98 N C -1.147 174.464 175.510 0.169 0.000 1.058 98 N CA -0.465 52.610 53.050 0.043 0.000 0.824 98 N CB 2.109 40.600 38.487 0.006 0.000 1.551 98 N HN 0.399 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574