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 1tw7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQLK EALLNTGADD TVLEEVNLPG RWKPKLIGGI DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.992 120.809 119.800 0.028 0.000 2.341 2 Q HA 0.668 5.007 4.340 -0.001 0.000 0.268 2 Q C -1.194 174.826 176.000 0.034 0.000 1.013 2 Q CA -0.605 55.216 55.803 0.029 0.000 0.798 2 Q CB 0.950 29.710 28.738 0.036 0.000 1.253 2 Q HN 0.417 nan 8.270 nan 0.000 0.457 3 I N 4.146 124.732 120.570 0.027 0.000 2.355 3 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 3 I C 0.557 176.695 176.117 0.035 0.000 0.999 3 I CA -0.695 60.624 61.300 0.031 0.000 1.163 3 I CB 1.757 39.767 38.000 0.015 0.000 1.316 3 I HN 0.688 nan 8.210 nan 0.000 0.454 4 T N 3.515 118.110 114.554 0.069 0.000 2.788 4 T HA 0.470 4.819 4.350 -0.001 0.000 0.280 4 T C 0.415 175.124 174.700 0.016 0.000 0.984 4 T CA -0.521 61.619 62.100 0.066 0.000 0.972 4 T CB 1.270 70.270 68.868 0.221 0.000 1.039 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N -0.529 120.618 121.223 -0.127 0.000 3.168 5 L HA 0.343 4.682 4.340 -0.001 0.000 0.277 5 L C 0.828 177.585 176.870 -0.188 0.000 1.245 5 L CA -0.532 54.213 54.840 -0.158 0.000 1.035 5 L CB -0.076 41.860 42.059 -0.206 0.000 1.399 5 L HN 0.747 nan 8.230 nan 0.000 0.580 6 W N 1.048 122.341 121.300 -0.012 0.000 2.519 6 W HA -0.033 4.623 4.660 -0.006 0.000 0.266 6 W C 1.337 177.850 176.519 -0.011 0.000 1.253 6 W CA 0.085 57.422 57.345 -0.012 0.000 1.274 6 W CB 0.112 29.567 29.460 -0.009 0.000 1.114 6 W HN 0.270 nan 8.180 nan 0.000 0.596 7 Q N -0.425 119.488 119.800 0.187 0.000 2.458 7 Q HA 0.515 4.855 4.340 -0.001 0.000 0.282 7 Q C -0.344 175.686 176.000 0.050 0.000 1.106 7 Q CA -1.159 54.706 55.803 0.104 0.000 0.814 7 Q CB 1.090 29.884 28.738 0.095 0.000 1.425 7 Q HN -0.070 nan 8.270 nan 0.000 0.437 8 R N 1.429 121.948 120.500 0.031 0.000 2.522 8 R HA 0.116 4.456 4.340 -0.001 0.000 0.284 8 R C -1.909 174.399 176.300 0.014 0.000 1.032 8 R CA -1.079 55.029 56.100 0.013 0.000 1.049 8 R CB 0.000 30.306 30.300 0.009 0.000 0.956 8 R HN 0.473 nan 8.270 nan 0.000 0.422 9 P HA 0.093 nan 4.420 nan 0.000 0.244 9 P C -0.509 176.793 177.300 0.003 0.000 1.769 9 P CA 0.218 63.321 63.100 0.005 0.000 1.102 9 P CB -0.046 31.651 31.700 -0.005 0.000 1.937 10 I N 2.950 123.524 120.570 0.008 0.000 2.342 10 I HA 0.235 4.404 4.170 -0.001 0.000 0.291 10 I C 0.913 177.033 176.117 0.006 0.000 1.010 10 I CA -0.742 60.561 61.300 0.005 0.000 1.308 10 I CB 1.561 39.565 38.000 0.006 0.000 1.400 10 I HN 0.079 nan 8.210 nan 0.000 0.488 11 V N 1.741 121.657 119.914 0.003 0.000 3.074 11 V HA 0.616 4.735 4.120 -0.001 0.000 0.314 11 V C -0.132 175.965 176.094 0.005 0.000 1.117 11 V CA -0.571 61.731 62.300 0.005 0.000 1.014 11 V CB 1.791 33.614 31.823 0.000 0.000 1.057 11 V HN 0.629 nan 8.190 nan 0.000 0.438 12 T N 4.407 118.966 114.554 0.008 0.000 2.845 12 T HA 0.684 5.033 4.350 -0.001 0.000 0.288 12 T C -0.032 174.674 174.700 0.010 0.000 0.980 12 T CA -0.019 62.086 62.100 0.008 0.000 1.071 12 T CB 0.685 69.559 68.868 0.010 0.000 0.941 12 T HN 0.953 nan 8.240 nan 0.000 0.487 13 I N -0.295 120.278 120.570 0.006 0.000 2.646 13 I HA 0.722 4.891 4.170 -0.001 0.000 0.299 13 I C -0.657 175.462 176.117 0.003 0.000 1.036 13 I CA -1.177 60.127 61.300 0.007 0.000 1.074 13 I CB 2.109 40.111 38.000 0.003 0.000 1.258 13 I HN 0.339 nan 8.210 nan 0.000 0.430 14 K N 6.134 126.537 120.400 0.006 0.000 2.307 14 K HA 0.731 5.050 4.320 -0.001 0.000 0.263 14 K C -1.516 175.081 176.600 -0.005 0.000 0.973 14 K CA -0.710 55.577 56.287 0.000 0.000 0.846 14 K CB 1.862 34.364 32.500 0.005 0.000 1.100 14 K HN 0.799 nan 8.250 nan 0.000 0.438 15 I N 1.561 122.122 120.570 -0.015 0.000 2.785 15 I HA 0.278 4.447 4.170 -0.001 0.000 0.293 15 I C 0.148 176.241 176.117 -0.040 0.000 1.446 15 I CA -0.014 61.271 61.300 -0.026 0.000 1.028 15 I CB 1.897 39.878 38.000 -0.031 0.000 1.349 15 I HN 0.806 nan 8.210 nan 0.000 0.438 16 G N 4.444 113.214 108.800 -0.051 0.000 2.321 16 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.287 16 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.287 16 G C 1.077 175.952 174.900 -0.042 0.000 1.018 16 G CA 0.731 45.794 45.100 -0.062 0.000 0.855 16 G HN 2.244 nan 8.290 nan 0.000 0.507 17 G N -2.103 106.680 108.800 -0.028 0.000 2.153 17 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.252 17 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.252 17 G C 0.184 175.073 174.900 -0.018 0.000 0.994 17 G CA 1.300 46.388 45.100 -0.019 0.000 0.698 17 G HN 1.131 nan 8.290 nan 0.000 0.521 18 Q N -1.155 118.632 119.800 -0.021 0.000 2.399 18 Q HA 0.714 5.053 4.340 -0.001 0.000 0.276 18 Q C -0.094 175.898 176.000 -0.013 0.000 1.098 18 Q CA -0.953 54.839 55.803 -0.018 0.000 0.827 18 Q CB 1.929 30.654 28.738 -0.023 0.000 1.386 18 Q HN 0.255 nan 8.270 nan 0.000 0.443 19 L N 2.166 123.383 121.223 -0.009 0.000 2.275 19 L HA 0.459 4.799 4.340 -0.001 0.000 0.288 19 L C -0.282 176.584 176.870 -0.007 0.000 1.046 19 L CA -0.190 54.646 54.840 -0.006 0.000 0.805 19 L CB 0.632 42.690 42.059 -0.002 0.000 1.193 19 L HN 0.381 nan 8.230 nan 0.000 0.426 20 K N 2.916 123.312 120.400 -0.007 0.000 2.350 20 K HA 0.534 4.853 4.320 -0.001 0.000 0.241 20 K C -1.040 175.557 176.600 -0.004 0.000 0.994 20 K CA -1.042 55.240 56.287 -0.008 0.000 0.839 20 K CB 2.416 34.908 32.500 -0.012 0.000 1.244 20 K HN 0.376 nan 8.250 nan 0.000 0.443 21 E N 0.693 120.890 120.200 -0.004 0.000 2.191 21 E HA 0.592 4.942 4.350 -0.001 0.000 0.274 21 E C -1.049 175.549 176.600 -0.003 0.000 0.948 21 E CA -0.648 55.751 56.400 -0.002 0.000 0.802 21 E CB 2.079 31.778 29.700 -0.001 0.000 1.137 21 E HN 0.676 nan 8.360 nan 0.000 0.397 22 A N 2.165 124.984 122.820 -0.002 0.000 2.594 22 A HA 0.478 4.798 4.320 -0.001 0.000 0.295 22 A C -1.539 176.043 177.584 -0.003 0.000 1.071 22 A CA -0.748 51.287 52.037 -0.003 0.000 0.685 22 A CB 1.216 20.214 19.000 -0.003 0.000 1.285 22 A HN 0.432 nan 8.150 nan 0.000 0.405 23 L N 1.617 122.837 121.223 -0.004 0.000 2.281 23 L HA 0.499 4.838 4.340 -0.001 0.000 0.285 23 L C -0.523 176.343 176.870 -0.007 0.000 1.074 23 L CA -0.132 54.705 54.840 -0.005 0.000 0.817 23 L CB 0.320 42.375 42.059 -0.005 0.000 1.168 23 L HN 0.567 nan 8.230 nan 0.000 0.434 24 L N 5.818 127.035 121.223 -0.009 0.000 2.565 24 L HA 0.189 4.528 4.340 -0.001 0.000 0.275 24 L C 0.111 176.973 176.870 -0.013 0.000 1.137 24 L CA 0.151 54.984 54.840 -0.012 0.000 0.915 24 L CB -0.319 41.730 42.059 -0.016 0.000 1.232 24 L HN 0.652 nan 8.230 nan 0.000 0.473 25 N N 1.836 120.530 118.700 -0.011 0.000 2.626 25 N HA 0.094 4.833 4.740 -0.001 0.000 0.249 25 N C 0.884 176.388 175.510 -0.009 0.000 1.021 25 N CA -0.333 52.711 53.050 -0.011 0.000 0.886 25 N CB 1.339 39.821 38.487 -0.009 0.000 1.149 25 N HN 0.555 nan 8.380 nan 0.000 0.517 26 T N -1.075 113.472 114.554 -0.012 0.000 3.051 26 T HA 0.014 4.364 4.350 -0.001 0.000 0.269 26 T C 1.512 176.208 174.700 -0.007 0.000 1.127 26 T CA 0.824 62.919 62.100 -0.008 0.000 1.107 26 T CB -0.088 68.776 68.868 -0.008 0.000 0.898 26 T HN 0.356 nan 8.240 nan 0.000 0.517 27 G N 0.479 109.273 108.800 -0.010 0.000 3.088 27 G HA2 0.520 4.480 3.960 -0.001 0.000 0.212 27 G HA3 0.520 4.480 3.960 -0.001 0.000 0.212 27 G C 0.352 175.249 174.900 -0.005 0.000 1.173 27 G CA -0.008 45.086 45.100 -0.009 0.000 0.779 27 G HN 0.807 nan 8.290 nan 0.000 0.540 28 A N 0.260 123.079 122.820 -0.002 0.000 2.303 28 A HA 0.556 4.876 4.320 -0.001 0.000 0.320 28 A C 0.592 178.181 177.584 0.008 0.000 1.192 28 A CA -0.515 51.523 52.037 0.003 0.000 0.821 28 A CB 1.069 20.070 19.000 0.003 0.000 1.188 28 A HN 0.026 nan 8.150 nan 0.000 0.492 29 D N 0.845 121.252 120.400 0.013 0.000 2.117 29 D HA -0.043 4.596 4.640 -0.001 0.000 0.198 29 D C -0.063 176.248 176.300 0.019 0.000 0.982 29 D CA 1.590 55.600 54.000 0.017 0.000 0.828 29 D CB 0.231 41.044 40.800 0.022 0.000 0.967 29 D HN 0.604 nan 8.370 nan 0.000 0.464 30 D N -0.585 119.828 120.400 0.022 0.000 2.374 30 D HA 0.265 4.905 4.640 -0.001 0.000 0.239 30 D C -0.397 175.917 176.300 0.023 0.000 0.991 30 D CA -0.309 53.707 54.000 0.027 0.000 0.960 30 D CB 1.689 42.510 40.800 0.034 0.000 1.284 30 D HN -0.263 nan 8.370 nan 0.000 0.512 31 T N 0.648 115.217 114.554 0.026 0.000 2.744 31 T HA 0.432 4.782 4.350 -0.001 0.000 0.291 31 T C -0.111 174.605 174.700 0.026 0.000 0.957 31 T CA -0.450 61.664 62.100 0.022 0.000 1.002 31 T CB 0.764 69.645 68.868 0.022 0.000 0.919 31 T HN 0.018 nan 8.240 nan 0.000 0.468 32 V N 5.692 125.617 119.914 0.018 0.000 2.531 32 V HA 0.554 4.674 4.120 -0.001 0.000 0.301 32 V C -0.444 175.655 176.094 0.008 0.000 1.034 32 V CA -0.852 61.459 62.300 0.018 0.000 0.865 32 V CB 1.518 33.351 31.823 0.016 0.000 0.995 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 L N 3.369 124.595 121.223 0.004 0.000 2.381 33 L HA 0.660 4.999 4.340 -0.001 0.000 0.268 33 L C -0.265 176.596 176.870 -0.015 0.000 0.997 33 L CA -0.564 54.271 54.840 -0.008 0.000 0.818 33 L CB 2.609 44.658 42.059 -0.016 0.000 1.310 33 L HN 0.586 nan 8.230 nan 0.000 0.416 34 E N 1.207 121.396 120.200 -0.018 0.000 2.242 34 E HA 0.238 4.587 4.350 -0.001 0.000 0.275 34 E C -0.759 175.823 176.600 -0.030 0.000 1.002 34 E CA -0.432 55.955 56.400 -0.022 0.000 0.841 34 E CB 0.851 30.540 29.700 -0.017 0.000 1.109 34 E HN 0.541 nan 8.360 nan 0.000 0.394 35 E N -0.345 119.835 120.200 -0.035 0.000 2.230 35 E HA -0.205 4.145 4.350 -0.001 0.000 0.206 35 E C -1.191 175.382 176.600 -0.044 0.000 1.309 35 E CA 0.072 56.450 56.400 -0.036 0.000 0.697 35 E CB -1.050 28.634 29.700 -0.026 0.000 1.146 35 E HN 0.110 nan 8.360 nan 0.000 0.363 36 V N 1.196 121.073 119.914 -0.062 0.000 2.789 36 V HA 0.529 4.648 4.120 -0.001 0.000 0.311 36 V C -0.995 175.031 176.094 -0.113 0.000 1.073 36 V CA -0.894 61.357 62.300 -0.082 0.000 0.921 36 V CB 2.276 34.045 31.823 -0.091 0.000 1.009 36 V HN 0.335 nan 8.190 nan 0.000 0.426 37 N N 5.540 124.174 118.700 -0.110 0.000 2.446 37 N HA 0.546 5.285 4.740 -0.001 0.000 0.265 37 N C -1.335 174.069 175.510 -0.175 0.000 0.975 37 N CA -0.267 52.709 53.050 -0.122 0.000 0.928 37 N CB 1.142 39.592 38.487 -0.062 0.000 1.160 37 N HN 0.690 nan 8.380 nan 0.000 0.495 38 L N 4.175 125.205 121.223 -0.321 0.000 2.334 38 L HA 0.634 4.974 4.340 -0.001 0.000 0.276 38 L C -1.829 174.935 176.870 -0.178 0.000 1.014 38 L CA -1.736 52.864 54.840 -0.399 0.000 0.815 38 L CB 2.042 43.561 42.059 -0.901 0.000 1.268 38 L HN 0.395 nan 8.230 nan 0.000 0.428 39 P HA 0.426 nan 4.420 nan 0.000 0.279 39 P C 0.062 177.504 177.300 0.237 0.000 1.252 39 P CA 0.162 63.323 63.100 0.102 0.000 0.811 39 P CB 1.494 33.229 31.700 0.058 0.000 1.035 40 G N 0.616 109.563 108.800 0.244 0.000 2.660 40 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.215 40 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.215 40 G C -0.499 174.565 174.900 0.273 0.000 1.345 40 G CA -0.295 44.936 45.100 0.219 0.000 0.877 40 G HN 0.856 nan 8.290 nan 0.000 0.549 41 R N 0.339 120.906 120.500 0.113 0.000 2.643 41 R HA 0.524 4.864 4.340 -0.001 0.000 0.270 41 R C 0.647 176.913 176.300 -0.057 0.000 1.061 41 R CA 0.449 56.506 56.100 -0.072 0.000 1.107 41 R CB 0.245 30.484 30.300 -0.101 0.000 0.999 41 R HN 0.946 nan 8.270 nan 0.000 0.460 42 W N 2.438 123.592 121.300 -0.243 0.000 3.042 42 W HA 0.467 5.127 4.660 -0.000 0.000 0.342 42 W C -1.660 174.706 176.519 -0.255 0.000 1.240 42 W CA -1.169 55.902 57.345 -0.457 0.000 1.166 42 W CB 0.584 29.445 29.460 -1.000 0.000 1.469 42 W HN 0.571 nan 8.180 nan 0.000 0.579 43 K N 0.870 121.346 120.400 0.127 0.000 2.477 43 K HA 0.589 4.908 4.320 -0.001 0.000 0.255 43 K C -2.884 173.901 176.600 0.308 0.000 0.952 43 K CA -1.855 54.494 56.287 0.102 0.000 0.826 43 K CB 2.607 35.094 32.500 -0.022 0.000 1.331 43 K HN -0.022 nan 8.250 nan 0.000 0.437 44 P HA 0.061 nan 4.420 nan 0.000 0.272 44 P C -1.257 176.099 177.300 0.094 0.000 1.223 44 P CA -0.165 63.062 63.100 0.211 0.000 0.784 44 P CB 0.806 32.619 31.700 0.188 0.000 0.923 45 K N 2.253 122.691 120.400 0.063 0.000 2.468 45 K HA 0.446 4.765 4.320 -0.001 0.000 0.252 45 K C -1.073 175.551 176.600 0.040 0.000 0.932 45 K CA -0.792 55.519 56.287 0.040 0.000 0.794 45 K CB 1.458 33.985 32.500 0.045 0.000 1.241 45 K HN 0.403 nan 8.250 nan 0.000 0.428 46 L N 6.330 127.566 121.223 0.021 0.000 2.275 46 L HA 0.519 4.859 4.340 -0.001 0.000 0.288 46 L C 0.225 177.203 176.870 0.180 0.000 1.046 46 L CA -0.746 54.133 54.840 0.066 0.000 0.805 46 L CB 0.870 42.860 42.059 -0.115 0.000 1.193 46 L HN 0.581 nan 8.230 nan 0.000 0.426 47 I N -0.642 120.073 120.570 0.242 0.000 3.206 47 I HA 0.982 5.151 4.170 -0.001 0.000 0.313 47 I C 0.655 176.890 176.117 0.197 0.000 1.103 47 I CA -0.434 60.996 61.300 0.217 0.000 0.985 47 I CB 1.937 40.000 38.000 0.106 0.000 1.240 47 I HN 0.683 nan 8.210 nan 0.000 0.464 48 G N 1.382 110.216 108.800 0.058 0.000 2.509 48 G HA2 0.196 4.155 3.960 -0.001 0.000 0.256 48 G HA3 0.196 4.155 3.960 -0.001 0.000 0.256 48 G C 0.675 175.341 174.900 -0.391 0.000 1.152 48 G CA 0.628 45.661 45.100 -0.111 0.000 0.951 48 G HN 2.309 nan 8.290 nan 0.000 0.559 49 G N -1.526 106.804 108.800 -0.782 0.000 2.545 49 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.195 49 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.195 49 G C 0.482 174.976 174.900 -0.677 0.000 1.009 49 G CA 0.399 44.608 45.100 -1.484 0.000 0.703 49 G HN 1.473 nan 8.290 nan 0.000 0.479 50 I N 2.513 122.866 120.570 -0.362 0.000 2.421 50 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 50 I C 1.652 177.669 176.117 -0.168 0.000 1.089 50 I CA 1.466 62.642 61.300 -0.207 0.000 1.354 50 I CB 0.522 38.444 38.000 -0.130 0.000 1.413 50 I HN 0.933 nan 8.210 nan 0.000 0.513 51 G N 4.065 112.785 108.800 -0.132 0.000 2.176 51 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.253 51 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.253 51 G C 0.441 175.295 174.900 -0.078 0.000 0.979 51 G CA -0.158 44.892 45.100 -0.084 0.000 0.641 51 G HN 1.429 nan 8.290 nan 0.000 0.530 52 G N -1.950 106.759 108.800 -0.152 0.000 2.355 52 G HA2 0.463 4.423 3.960 -0.001 0.000 0.619 52 G HA3 0.463 4.423 3.960 -0.001 0.000 0.619 52 G C -0.665 174.109 174.900 -0.211 0.000 1.337 52 G CA -0.314 44.745 45.100 -0.068 0.000 0.993 52 G HN 0.965 nan 8.290 nan 0.000 0.599 53 F N -0.822 119.129 119.950 0.003 0.000 2.483 53 F HA 0.711 5.238 4.527 0.001 0.000 0.329 53 F C 0.753 176.555 175.800 0.003 0.000 1.064 53 F CA -0.876 57.127 58.000 0.003 0.000 0.986 53 F CB 2.358 41.362 39.000 0.006 0.000 1.218 53 F HN 0.319 nan 8.300 nan 0.000 0.484 54 V N 2.039 122.067 119.914 0.189 0.000 2.435 54 V HA 0.303 4.422 4.120 -0.001 0.000 0.290 54 V C -0.313 175.847 176.094 0.110 0.000 1.030 54 V CA -1.137 61.227 62.300 0.106 0.000 0.881 54 V CB 1.684 33.540 31.823 0.055 0.000 0.983 54 V HN 0.584 nan 8.190 nan 0.000 0.445 55 K N 3.957 124.400 120.400 0.071 0.000 2.201 55 K HA 0.687 5.006 4.320 -0.001 0.000 0.278 55 K C -0.676 175.934 176.600 0.017 0.000 1.027 55 K CA -0.353 55.962 56.287 0.048 0.000 0.909 55 K CB 1.481 34.004 32.500 0.038 0.000 1.062 55 K HN 0.638 nan 8.250 nan 0.000 0.465 56 V N 0.738 120.659 119.914 0.012 0.000 3.158 56 V HA 0.622 4.741 4.120 -0.001 0.000 0.311 56 V C -0.874 175.187 176.094 -0.054 0.000 1.181 56 V CA -1.280 61.008 62.300 -0.021 0.000 1.054 56 V CB 1.740 33.568 31.823 0.008 0.000 1.085 56 V HN 0.747 nan 8.190 nan 0.000 0.446 57 R N 1.328 121.755 120.500 -0.120 0.000 2.265 57 R HA 0.454 4.794 4.340 -0.001 0.000 0.319 57 R C -0.582 175.687 176.300 -0.052 0.000 1.006 57 R CA -0.384 55.589 56.100 -0.212 0.000 0.880 57 R CB 1.558 31.487 30.300 -0.620 0.000 1.077 57 R HN 0.877 nan 8.270 nan 0.000 0.454 58 Q N 3.466 123.259 119.800 -0.012 0.000 2.331 58 Q HA 0.177 4.516 4.340 -0.001 0.000 0.257 58 Q C -1.433 174.541 176.000 -0.045 0.000 0.957 58 Q CA -0.404 55.419 55.803 0.033 0.000 0.923 58 Q CB 0.669 29.438 28.738 0.051 0.000 1.212 58 Q HN 0.500 nan 8.270 nan 0.000 0.443 59 Y N 2.565 122.930 120.300 0.109 0.000 2.331 59 Y HA 0.286 4.835 4.550 -0.001 0.000 0.338 59 Y C -0.101 175.844 175.900 0.076 0.000 0.992 59 Y CA -0.715 57.454 58.100 0.114 0.000 1.121 59 Y CB 1.359 39.871 38.460 0.087 0.000 1.184 59 Y HN 0.592 nan 8.280 nan 0.000 0.469 60 D N 2.261 122.774 120.400 0.189 0.000 2.229 60 D HA 0.168 4.807 4.640 -0.001 0.000 0.249 60 D C -0.242 176.127 176.300 0.115 0.000 1.027 60 D CA -0.253 53.820 54.000 0.122 0.000 0.923 60 D CB 1.186 42.031 40.800 0.076 0.000 1.174 60 D HN 0.591 nan 8.370 nan 0.000 0.443 61 Q N -0.928 118.921 119.800 0.081 0.000 2.453 61 Q HA -0.154 4.185 4.340 -0.001 0.000 0.294 61 Q C -0.716 175.324 176.000 0.066 0.000 1.295 61 Q CA 0.097 55.938 55.803 0.064 0.000 0.853 61 Q CB -1.339 27.432 28.738 0.054 0.000 1.193 61 Q HN 0.200 nan 8.270 nan 0.000 0.461 62 V N 1.596 121.552 119.914 0.069 0.000 2.488 62 V HA 0.253 4.373 4.120 -0.001 0.000 0.277 62 V C -1.558 174.554 176.094 0.031 0.000 1.046 62 V CA -1.257 61.073 62.300 0.049 0.000 0.986 62 V CB 0.766 32.614 31.823 0.042 0.000 0.989 62 V HN 0.119 nan 8.190 nan 0.000 0.475 63 P HA 0.401 nan 4.420 nan 0.000 0.276 63 P C -0.597 176.709 177.300 0.011 0.000 1.243 63 P CA 0.144 63.255 63.100 0.017 0.000 0.768 63 P CB 1.043 32.752 31.700 0.014 0.000 0.856 64 I N 1.061 121.642 120.570 0.017 0.000 2.802 64 I HA 0.396 4.565 4.170 -0.001 0.000 0.298 64 I C -1.142 174.991 176.117 0.026 0.000 1.176 64 I CA -1.090 60.219 61.300 0.015 0.000 1.025 64 I CB 2.800 40.806 38.000 0.012 0.000 1.243 64 I HN 0.195 nan 8.210 nan 0.000 0.424 65 E N 7.020 127.235 120.200 0.026 0.000 2.176 65 E HA 0.564 4.914 4.350 -0.001 0.000 0.267 65 E C -1.578 175.049 176.600 0.045 0.000 0.893 65 E CA -0.688 55.737 56.400 0.042 0.000 0.761 65 E CB 1.729 31.448 29.700 0.032 0.000 1.133 65 E HN 0.512 nan 8.360 nan 0.000 0.409 66 I N 3.873 124.484 120.570 0.069 0.000 2.410 66 I HA 0.185 4.354 4.170 -0.001 0.000 0.286 66 I C -0.175 175.996 176.117 0.089 0.000 1.009 66 I CA -0.895 60.435 61.300 0.050 0.000 1.111 66 I CB 1.468 39.474 38.000 0.011 0.000 1.262 66 I HN 0.723 nan 8.210 nan 0.000 0.443 67 C N 5.429 124.773 119.300 0.073 0.000 3.592 67 C HA -0.152 4.308 4.460 -0.001 0.000 0.281 67 C C 1.628 176.731 174.990 0.187 0.000 1.400 67 C CA 0.663 59.743 59.018 0.103 0.000 2.104 67 C CB -2.721 25.068 27.740 0.082 0.000 1.369 67 C HN 1.334 nan 8.230 nan 0.000 0.597 68 G N -0.819 108.054 108.800 0.122 0.000 2.162 68 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 68 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 68 G C -0.305 174.615 174.900 0.032 0.000 0.976 68 G CA 0.697 45.837 45.100 0.067 0.000 0.655 68 G HN 0.907 nan 8.290 nan 0.000 0.533 69 H N 0.829 119.902 119.070 0.006 0.000 2.640 69 H HA 0.494 5.050 4.556 -0.000 0.000 0.297 69 H C 0.383 175.714 175.328 0.006 0.000 1.073 69 H CA -0.226 55.826 56.048 0.006 0.000 1.305 69 H CB 0.799 30.565 29.762 0.007 0.000 1.404 69 H HN 0.203 nan 8.280 nan 0.000 0.459 70 K N 3.635 124.075 120.400 0.067 0.000 2.285 70 K HA 0.354 4.674 4.320 -0.001 0.000 0.286 70 K C -0.292 176.341 176.600 0.056 0.000 1.072 70 K CA -0.487 55.829 56.287 0.048 0.000 0.913 70 K CB 0.920 33.430 32.500 0.018 0.000 1.067 70 K HN 0.388 nan 8.250 nan 0.000 0.479 71 V N 0.331 120.278 119.914 0.055 0.000 3.156 71 V HA 0.651 4.770 4.120 -0.001 0.000 0.311 71 V C -0.589 175.527 176.094 0.037 0.000 1.208 71 V CA -1.193 61.136 62.300 0.049 0.000 1.063 71 V CB 1.699 33.555 31.823 0.055 0.000 1.098 71 V HN 0.571 nan 8.190 nan 0.000 0.452 72 I N 0.685 121.276 120.570 0.035 0.000 2.498 72 I HA 0.883 5.052 4.170 -0.001 0.000 0.290 72 I C 0.355 176.494 176.117 0.035 0.000 1.032 72 I CA -0.078 61.242 61.300 0.033 0.000 1.073 72 I CB 1.773 39.792 38.000 0.032 0.000 1.251 72 I HN 1.168 nan 8.210 nan 0.000 0.426 73 G N 2.866 111.690 108.800 0.040 0.000 2.488 73 G HA2 0.372 4.331 3.960 -0.001 0.000 0.301 73 G HA3 0.372 4.331 3.960 -0.001 0.000 0.301 73 G C -1.340 173.594 174.900 0.056 0.000 1.339 73 G CA -0.512 44.614 45.100 0.043 0.000 0.803 73 G HN 0.328 nan 8.290 nan 0.000 0.482 74 T N 0.351 114.940 114.554 0.058 0.000 2.851 74 T HA 0.480 4.829 4.350 -0.001 0.000 0.298 74 T C -0.097 174.650 174.700 0.078 0.000 0.977 74 T CA 0.082 62.229 62.100 0.077 0.000 1.126 74 T CB 1.194 70.102 68.868 0.067 0.000 0.916 74 T HN 0.495 nan 8.240 nan 0.000 0.529 75 V N 5.276 125.257 119.914 0.112 0.000 2.487 75 V HA 0.401 4.521 4.120 -0.001 0.000 0.298 75 V C -0.102 176.079 176.094 0.145 0.000 1.028 75 V CA -0.898 61.461 62.300 0.098 0.000 0.860 75 V CB 1.594 33.453 31.823 0.061 0.000 0.991 75 V HN 0.718 nan 8.190 nan 0.000 0.427 76 L N 5.133 126.416 121.223 0.100 0.000 2.292 76 L HA 0.614 4.953 4.340 -0.001 0.000 0.284 76 L C -0.526 176.394 176.870 0.083 0.000 1.065 76 L CA -0.653 54.247 54.840 0.101 0.000 0.806 76 L CB 1.591 43.688 42.059 0.063 0.000 1.175 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 2.362 122.337 119.914 0.103 0.000 2.409 77 V HA 0.922 5.042 4.120 -0.001 0.000 0.291 77 V C 0.392 176.484 176.094 -0.003 0.000 1.020 77 V CA -0.227 62.099 62.300 0.043 0.000 0.848 77 V CB 1.213 33.070 31.823 0.056 0.000 0.990 77 V HN 1.021 nan 8.190 nan 0.000 0.430 78 G N 5.538 114.330 108.800 -0.014 0.000 2.320 78 G HA2 0.458 4.417 3.960 -0.001 0.000 0.296 78 G HA3 0.458 4.417 3.960 -0.001 0.000 0.296 78 G C -3.523 171.367 174.900 -0.016 0.000 1.306 78 G CA -0.884 44.201 45.100 -0.025 0.000 0.836 78 G HN 0.430 nan 8.290 nan 0.000 0.517 79 P HA 0.375 nan 4.420 nan 0.000 0.264 79 P C -0.291 177.006 177.300 -0.006 0.000 1.193 79 P CA 0.539 63.633 63.100 -0.011 0.000 0.763 79 P CB 1.242 32.937 31.700 -0.008 0.000 0.810 80 T N 2.908 117.458 114.554 -0.007 0.000 3.105 80 T HA 0.413 4.763 4.350 -0.001 0.000 0.321 80 T C -2.196 172.500 174.700 -0.007 0.000 1.135 80 T CA -1.809 60.288 62.100 -0.005 0.000 1.053 80 T CB 1.064 69.930 68.868 -0.003 0.000 1.133 80 T HN 0.012 nan 8.240 nan 0.000 0.463 81 P HA 0.200 nan 4.420 nan 0.000 0.218 81 P C -0.191 177.104 177.300 -0.007 0.000 1.148 81 P CA 0.660 63.756 63.100 -0.008 0.000 0.822 81 P CB 0.233 31.928 31.700 -0.009 0.000 0.784 82 A N -1.202 121.615 122.820 -0.007 0.000 2.488 82 A HA 0.465 4.784 4.320 -0.001 0.000 0.298 82 A C -0.799 176.782 177.584 -0.005 0.000 1.044 82 A CA -0.703 51.331 52.037 -0.006 0.000 0.693 82 A CB 0.834 19.830 19.000 -0.006 0.000 1.272 82 A HN -0.195 nan 8.150 nan 0.000 0.402 83 N N 0.331 119.028 118.700 -0.005 0.000 2.458 83 N HA 0.377 5.116 4.740 -0.001 0.000 0.258 83 N C -0.685 174.823 175.510 -0.003 0.000 1.219 83 N CA 0.324 53.371 53.050 -0.005 0.000 0.902 83 N CB 1.203 39.687 38.487 -0.006 0.000 1.076 83 N HN 0.378 nan 8.380 nan 0.000 0.455 84 V N 3.303 123.216 119.914 -0.001 0.000 2.638 84 V HA 0.320 4.439 4.120 -0.001 0.000 0.306 84 V C -0.217 175.878 176.094 0.001 0.000 1.052 84 V CA -0.839 61.461 62.300 -0.001 0.000 0.885 84 V CB 2.117 33.940 31.823 -0.000 0.000 0.999 84 V HN 0.408 nan 8.190 nan 0.000 0.424 85 I N 4.411 124.980 120.570 -0.001 0.000 2.301 85 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 85 I C 0.998 177.115 176.117 -0.000 0.000 1.046 85 I CA 0.384 61.684 61.300 -0.000 0.000 1.282 85 I CB 0.777 38.774 38.000 -0.005 0.000 1.409 85 I HN 0.722 nan 8.210 nan 0.000 0.484 86 G N 5.853 114.656 108.800 0.005 0.000 2.537 86 G HA2 0.332 4.292 3.960 -0.001 0.000 0.297 86 G HA3 0.332 4.292 3.960 -0.001 0.000 0.297 86 G C 0.923 175.826 174.900 0.005 0.000 1.310 86 G CA -0.530 44.574 45.100 0.006 0.000 1.027 86 G HN 0.575 nan 8.290 nan 0.000 0.505 87 R N 0.132 120.636 120.500 0.006 0.000 2.159 87 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 87 R C 2.405 178.710 176.300 0.008 0.000 1.131 87 R CA 1.406 57.509 56.100 0.005 0.000 0.982 87 R CB -0.167 30.138 30.300 0.007 0.000 0.868 87 R HN 0.716 nan 8.270 nan 0.000 0.453 88 N N 1.280 119.988 118.700 0.013 0.000 2.149 88 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 88 N C 1.619 177.138 175.510 0.016 0.000 1.019 88 N CA 1.475 54.535 53.050 0.017 0.000 0.857 88 N CB -0.345 38.156 38.487 0.023 0.000 0.997 88 N HN 0.289 nan 8.380 nan 0.000 0.426 89 L N -0.316 120.915 121.223 0.012 0.000 2.249 89 L HA 0.193 4.532 4.340 -0.001 0.000 0.207 89 L C 2.643 179.512 176.870 -0.001 0.000 1.090 89 L CA 0.216 55.062 54.840 0.010 0.000 0.802 89 L CB -0.211 41.855 42.059 0.010 0.000 0.947 89 L HN 0.032 nan 8.230 nan 0.000 0.453 90 M N -0.135 119.461 119.600 -0.006 0.000 2.213 90 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 90 M C 2.402 178.694 176.300 -0.012 0.000 1.062 90 M CA 2.266 57.556 55.300 -0.018 0.000 1.105 90 M CB -0.644 31.947 32.600 -0.016 0.000 1.385 90 M HN 0.413 nan 8.290 nan 0.000 0.417 91 T N -2.061 112.492 114.554 -0.001 0.000 2.867 91 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 91 T C 1.749 176.455 174.700 0.009 0.000 1.057 91 T CA 0.782 62.884 62.100 0.004 0.000 1.136 91 T CB -0.226 68.648 68.868 0.009 0.000 0.874 91 T HN 0.302 nan 8.240 nan 0.000 0.466 92 Q N 1.464 121.271 119.800 0.013 0.000 2.119 92 Q HA 0.097 4.437 4.340 -0.001 0.000 0.201 92 Q C 2.515 178.535 176.000 0.032 0.000 0.972 92 Q CA 1.278 57.096 55.803 0.024 0.000 0.847 92 Q CB -0.489 28.266 28.738 0.027 0.000 0.903 92 Q HN 0.883 nan 8.270 nan 0.000 0.433 93 I N -3.363 117.212 120.570 0.008 0.000 3.564 93 I HA 0.262 4.432 4.170 -0.001 0.000 0.294 93 I C 0.861 176.965 176.117 -0.021 0.000 1.289 93 I CA 0.748 62.042 61.300 -0.009 0.000 1.325 93 I CB -0.472 37.446 38.000 -0.138 0.000 1.039 93 I HN 0.162 nan 8.210 nan 0.000 0.474 94 G N 1.583 110.380 108.800 -0.005 0.000 2.198 94 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 94 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 94 G C 0.200 175.086 174.900 -0.023 0.000 1.042 94 G CA 0.110 45.210 45.100 0.000 0.000 0.791 94 G HN 0.613 nan 8.290 nan 0.000 0.502 95 C N 1.987 121.262 119.300 -0.041 0.000 2.585 95 C HA 0.800 5.259 4.460 -0.001 0.000 0.406 95 C C 1.184 176.163 174.990 -0.017 0.000 1.312 95 C CA 0.720 59.713 59.018 -0.042 0.000 1.924 95 C CB -0.457 27.250 27.740 -0.056 0.000 2.578 95 C HN 1.057 nan 8.230 nan 0.000 0.580 96 T N 4.596 119.145 114.554 -0.009 0.000 2.916 96 T HA 0.625 4.975 4.350 -0.001 0.000 0.292 96 T C -0.765 173.945 174.700 0.015 0.000 1.064 96 T CA -0.823 61.279 62.100 0.003 0.000 1.011 96 T CB 1.014 69.883 68.868 0.002 0.000 1.152 96 T HN 0.595 nan 8.240 nan 0.000 0.510 97 L N 1.867 123.110 121.223 0.034 0.000 2.312 97 L HA 0.564 4.903 4.340 -0.001 0.000 0.281 97 L C -0.326 176.598 176.870 0.090 0.000 1.070 97 L CA -0.733 54.150 54.840 0.072 0.000 0.805 97 L CB 0.857 42.976 42.059 0.101 0.000 1.174 97 L HN 0.722 nan 8.230 nan 0.000 0.434 98 N N 2.864 121.639 118.700 0.125 0.000 2.310 98 N HA 0.723 5.463 4.740 -0.001 0.000 0.292 98 N C -1.188 174.455 175.510 0.222 0.000 1.049 98 N CA -0.496 52.606 53.050 0.087 0.000 0.849 98 N CB 2.001 40.511 38.487 0.037 0.000 1.532 98 N HN 0.416 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574