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 2qnn_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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 1.239 121.052 119.800 0.022 0.000 2.333 2 Q HA 0.679 5.019 4.340 0.000 0.000 0.265 2 Q C -1.172 174.846 176.000 0.029 0.000 0.989 2 Q CA -0.564 55.253 55.803 0.023 0.000 0.842 2 Q CB 0.846 29.603 28.738 0.031 0.000 1.262 2 Q HN 0.421 nan 8.270 nan 0.000 0.451 3 I N 4.174 124.757 120.570 0.021 0.000 2.382 3 I HA 0.257 4.427 4.170 0.000 0.000 0.286 3 I C 0.468 176.598 176.117 0.022 0.000 1.002 3 I CA -0.741 60.574 61.300 0.025 0.000 1.135 3 I CB 1.817 39.823 38.000 0.009 0.000 1.288 3 I HN 0.689 nan 8.210 nan 0.000 0.448 4 T N 3.571 118.158 114.554 0.055 0.000 2.788 4 T HA 0.458 4.808 4.350 0.000 0.000 0.287 4 T C 0.473 175.152 174.700 -0.036 0.000 1.007 4 T CA -0.508 61.612 62.100 0.033 0.000 1.005 4 T CB 1.349 70.343 68.868 0.209 0.000 1.012 4 T HN 0.495 nan 8.240 nan 0.000 0.530 5 L N -0.355 120.728 121.223 -0.233 0.000 3.014 5 L HA 0.327 4.667 4.340 0.000 0.000 0.263 5 L C 1.026 177.736 176.870 -0.268 0.000 1.207 5 L CA -0.562 54.137 54.840 -0.235 0.000 1.017 5 L CB -0.132 41.764 42.059 -0.271 0.000 1.360 5 L HN 0.767 nan 8.230 nan 0.000 0.560 6 W N 1.149 122.444 121.300 -0.008 0.000 2.392 6 W HA -0.077 4.581 4.660 -0.004 0.000 0.279 6 W C 1.375 177.889 176.519 -0.008 0.000 1.225 6 W CA 0.210 57.550 57.345 -0.009 0.000 1.233 6 W CB -0.020 29.436 29.460 -0.006 0.000 1.122 6 W HN 0.264 nan 8.180 nan 0.000 0.561 7 Q N -0.056 119.850 119.800 0.177 0.000 2.445 7 Q HA 0.507 4.847 4.340 0.000 0.000 0.281 7 Q C -0.332 175.692 176.000 0.040 0.000 1.101 7 Q CA -1.209 54.651 55.803 0.096 0.000 0.833 7 Q CB 1.002 29.793 28.738 0.088 0.000 1.416 7 Q HN -0.048 nan 8.270 nan 0.000 0.451 8 R N 1.422 121.936 120.500 0.024 0.000 2.538 8 R HA 0.098 4.438 4.340 0.000 0.000 0.282 8 R C -1.903 174.401 176.300 0.007 0.000 1.009 8 R CA -0.979 55.124 56.100 0.005 0.000 1.063 8 R CB -0.092 30.210 30.300 0.003 0.000 0.945 8 R HN 0.436 nan 8.270 nan 0.000 0.414 9 P HA 0.074 nan 4.420 nan 0.000 0.244 9 P C -0.764 176.535 177.300 -0.002 0.000 1.769 9 P CA 0.167 63.266 63.100 -0.002 0.000 1.102 9 P CB 0.105 31.797 31.700 -0.014 0.000 1.937 10 L N 3.202 124.427 121.223 0.004 0.000 2.276 10 L HA 0.477 4.817 4.340 0.000 0.000 0.286 10 L C 0.863 177.737 176.870 0.006 0.000 1.061 10 L CA -0.755 54.087 54.840 0.004 0.000 0.807 10 L CB 1.524 43.586 42.059 0.005 0.000 1.177 10 L HN 0.120 nan 8.230 nan 0.000 0.429 11 V N -0.552 119.365 119.914 0.004 0.000 3.141 11 V HA 0.632 4.752 4.120 0.000 0.000 0.312 11 V C -0.127 175.972 176.094 0.008 0.000 1.157 11 V CA -0.640 61.665 62.300 0.008 0.000 1.041 11 V CB 1.992 33.819 31.823 0.007 0.000 1.071 11 V HN 0.605 nan 8.190 nan 0.000 0.441 12 T N 3.907 118.469 114.554 0.012 0.000 2.845 12 T HA 0.686 5.036 4.350 0.000 0.000 0.288 12 T C 0.017 174.725 174.700 0.013 0.000 0.980 12 T CA 0.045 62.152 62.100 0.011 0.000 1.071 12 T CB 0.649 69.524 68.868 0.012 0.000 0.941 12 T HN 0.938 nan 8.240 nan 0.000 0.487 13 I N -0.268 120.306 120.570 0.008 0.000 2.910 13 I HA 0.795 4.965 4.170 0.000 0.000 0.310 13 I C -0.635 175.484 176.117 0.004 0.000 1.043 13 I CA -1.279 60.026 61.300 0.009 0.000 1.053 13 I CB 2.143 40.145 38.000 0.004 0.000 1.242 13 I HN 0.381 nan 8.210 nan 0.000 0.452 14 K N 4.390 124.793 120.400 0.005 0.000 2.507 14 K HA 0.689 5.009 4.320 0.000 0.000 0.252 14 K C -1.911 174.686 176.600 -0.006 0.000 0.943 14 K CA -0.652 55.634 56.287 -0.001 0.000 0.808 14 K CB 2.247 34.748 32.500 0.001 0.000 1.142 14 K HN 0.827 nan 8.250 nan 0.000 0.426 15 I N 2.558 123.119 120.570 -0.015 0.000 2.692 15 I HA 0.372 4.542 4.170 0.000 0.000 0.293 15 I C 0.349 176.448 176.117 -0.031 0.000 1.200 15 I CA 0.067 61.353 61.300 -0.023 0.000 1.036 15 I CB 1.908 39.889 38.000 -0.032 0.000 1.258 15 I HN 0.878 nan 8.210 nan 0.000 0.421 16 G N 4.461 113.241 108.800 -0.032 0.000 2.203 16 G HA2 -0.159 3.801 3.960 0.000 0.000 0.263 16 G HA3 -0.159 3.801 3.960 0.000 0.000 0.263 16 G C 1.068 175.954 174.900 -0.024 0.000 1.012 16 G CA 0.567 45.646 45.100 -0.034 0.000 0.749 16 G HN 2.113 nan 8.290 nan 0.000 0.512 17 G N -3.576 105.213 108.800 -0.017 0.000 2.184 17 G HA2 0.297 4.257 3.960 0.000 0.000 0.264 17 G HA3 0.297 4.257 3.960 0.000 0.000 0.264 17 G C 0.415 175.307 174.900 -0.013 0.000 0.975 17 G CA 1.710 46.803 45.100 -0.013 0.000 0.642 17 G HN 2.308 nan 8.290 nan 0.000 0.536 18 Q N 0.009 119.799 119.800 -0.016 0.000 2.309 18 Q HA 0.839 5.179 4.340 0.000 0.000 0.264 18 Q C 0.089 176.081 176.000 -0.013 0.000 1.008 18 Q CA -0.644 55.150 55.803 -0.015 0.000 0.853 18 Q CB 1.185 29.911 28.738 -0.020 0.000 1.314 18 Q HN 0.832 nan 8.270 nan 0.000 0.448 19 L N 1.962 123.179 121.223 -0.009 0.000 2.331 19 L HA 0.529 4.870 4.340 0.000 0.000 0.278 19 L C 0.103 176.968 176.870 -0.008 0.000 1.106 19 L CA -0.318 54.519 54.840 -0.006 0.000 0.824 19 L CB 1.052 43.109 42.059 -0.003 0.000 1.142 19 L HN 0.741 nan 8.230 nan 0.000 0.443 20 K N 2.130 122.525 120.400 -0.008 0.000 2.482 20 K HA 0.396 4.717 4.320 0.000 0.000 0.257 20 K C -1.121 175.476 176.600 -0.005 0.000 0.969 20 K CA -0.896 55.386 56.287 -0.009 0.000 0.842 20 K CB 2.638 35.129 32.500 -0.014 0.000 1.359 20 K HN 0.443 nan 8.250 nan 0.000 0.441 21 E N 1.040 121.237 120.200 -0.006 0.000 2.227 21 E HA 0.508 4.858 4.350 0.000 0.000 0.282 21 E C -1.457 175.140 176.600 -0.005 0.000 1.015 21 E CA -0.516 55.882 56.400 -0.003 0.000 0.823 21 E CB 1.161 30.859 29.700 -0.003 0.000 1.081 21 E HN 0.615 nan 8.360 nan 0.000 0.396 22 A N 4.011 126.828 122.820 -0.004 0.000 2.556 22 A HA 0.513 4.833 4.320 0.000 0.000 0.294 22 A C -1.737 175.843 177.584 -0.006 0.000 1.091 22 A CA -0.804 51.229 52.037 -0.006 0.000 0.704 22 A CB 1.363 20.359 19.000 -0.007 0.000 1.300 22 A HN 0.581 nan 8.150 nan 0.000 0.406 23 L N 1.455 122.673 121.223 -0.009 0.000 2.275 23 L HA 0.550 4.890 4.340 0.000 0.000 0.288 23 L C -0.732 176.131 176.870 -0.013 0.000 1.046 23 L CA -0.258 54.576 54.840 -0.011 0.000 0.805 23 L CB 0.750 42.801 42.059 -0.013 0.000 1.193 23 L HN 0.579 nan 8.230 nan 0.000 0.426 24 L N 5.099 126.313 121.223 -0.015 0.000 2.385 24 L HA 0.275 4.615 4.340 0.000 0.000 0.281 24 L C -0.417 176.441 176.870 -0.021 0.000 1.106 24 L CA -0.020 54.809 54.840 -0.018 0.000 0.856 24 L CB 0.241 42.287 42.059 -0.022 0.000 1.186 24 L HN 0.587 nan 8.230 nan 0.000 0.453 25 D N 2.131 122.520 120.400 -0.020 0.000 2.446 25 D HA 0.104 4.744 4.640 0.000 0.000 0.251 25 D C 1.178 177.466 176.300 -0.019 0.000 1.137 25 D CA -0.368 53.619 54.000 -0.021 0.000 0.890 25 D CB 1.474 42.261 40.800 -0.021 0.000 1.071 25 D HN 0.571 nan 8.370 nan 0.000 0.528 26 T N -0.299 114.243 114.554 -0.020 0.000 3.072 26 T HA 0.029 4.379 4.350 0.000 0.000 0.266 26 T C 1.702 176.394 174.700 -0.014 0.000 1.127 26 T CA 0.648 62.740 62.100 -0.015 0.000 1.107 26 T CB 0.113 68.974 68.868 -0.012 0.000 0.910 26 T HN 0.291 nan 8.240 nan 0.000 0.513 27 G N 0.741 109.530 108.800 -0.020 0.000 2.813 27 G HA2 0.465 4.425 3.960 0.000 0.000 0.209 27 G HA3 0.465 4.425 3.960 0.000 0.000 0.209 27 G C 0.520 175.407 174.900 -0.021 0.000 1.150 27 G CA 0.034 45.122 45.100 -0.021 0.000 0.785 27 G HN 0.803 nan 8.290 nan 0.000 0.535 28 A N 0.589 123.397 122.820 -0.019 0.000 2.260 28 A HA 0.500 4.820 4.320 0.000 0.000 0.308 28 A C 0.764 178.343 177.584 -0.008 0.000 1.254 28 A CA -0.444 51.583 52.037 -0.017 0.000 0.874 28 A CB 0.688 19.677 19.000 -0.017 0.000 1.153 28 A HN 0.066 nan 8.150 nan 0.000 0.527 29 D N 1.019 121.417 120.400 -0.004 0.000 2.178 29 D HA -0.051 4.589 4.640 0.000 0.000 0.202 29 D C 0.076 176.381 176.300 0.009 0.000 0.974 29 D CA 1.488 55.491 54.000 0.005 0.000 0.841 29 D CB 0.258 41.065 40.800 0.012 0.000 0.953 29 D HN 0.631 nan 8.370 nan 0.000 0.478 30 D N -0.522 119.883 120.400 0.009 0.000 2.414 30 D HA 0.258 4.898 4.640 0.000 0.000 0.241 30 D C -0.345 175.961 176.300 0.011 0.000 1.008 30 D CA -0.333 53.677 54.000 0.016 0.000 1.001 30 D CB 1.621 42.435 40.800 0.023 0.000 1.277 30 D HN -0.264 nan 8.370 nan 0.000 0.538 31 T N 0.595 115.159 114.554 0.017 0.000 2.749 31 T HA 0.437 4.787 4.350 0.000 0.000 0.287 31 T C -0.202 174.508 174.700 0.016 0.000 0.970 31 T CA -0.490 61.618 62.100 0.013 0.000 0.980 31 T CB 0.866 69.744 68.868 0.017 0.000 0.924 31 T HN 0.047 nan 8.240 nan 0.000 0.456 32 V N 5.640 125.557 119.914 0.006 0.000 2.443 32 V HA 0.486 4.606 4.120 0.000 0.000 0.293 32 V C -0.357 175.733 176.094 -0.006 0.000 1.021 32 V CA -0.851 61.451 62.300 0.004 0.000 0.848 32 V CB 1.367 33.188 31.823 -0.003 0.000 0.998 32 V HN 0.736 nan 8.190 nan 0.000 0.424 33 L N 3.027 124.245 121.223 -0.008 0.000 2.330 33 L HA 0.601 4.942 4.340 0.000 0.000 0.271 33 L C 0.429 177.283 176.870 -0.028 0.000 1.013 33 L CA -0.842 53.986 54.840 -0.021 0.000 0.816 33 L CB 2.086 44.127 42.059 -0.030 0.000 1.287 33 L HN 0.596 nan 8.230 nan 0.000 0.435 34 E N 0.688 120.870 120.200 -0.030 0.000 2.436 34 E HA -0.037 4.313 4.350 0.000 0.000 0.262 34 E C -0.363 176.210 176.600 -0.044 0.000 1.063 34 E CA -0.189 56.191 56.400 -0.033 0.000 0.944 34 E CB 0.416 30.099 29.700 -0.028 0.000 0.950 34 E HN 0.342 nan 8.360 nan 0.000 0.444 35 E N 2.646 122.818 120.200 -0.046 0.000 2.765 35 E HA -0.057 4.293 4.350 0.000 0.000 0.256 35 E C -0.708 175.856 176.600 -0.061 0.000 0.935 35 E CA 0.911 57.277 56.400 -0.056 0.000 0.954 35 E CB 0.029 29.699 29.700 -0.049 0.000 0.908 35 E HN 0.450 nan 8.360 nan 0.000 0.500 36 M N 1.165 120.716 119.600 -0.082 0.000 2.833 36 M HA 0.457 4.937 4.480 0.000 0.000 0.270 36 M C -1.181 175.044 176.300 -0.124 0.000 1.209 36 M CA -0.851 54.394 55.300 -0.091 0.000 0.826 36 M CB 1.640 34.183 32.600 -0.095 0.000 1.657 36 M HN 0.109 nan 8.290 nan 0.000 0.492 37 S N 1.725 117.357 115.700 -0.113 0.000 2.499 37 S HA 0.794 5.264 4.470 0.000 0.000 0.279 37 S C -0.705 173.775 174.600 -0.201 0.000 1.219 37 S CA -0.693 57.433 58.200 -0.125 0.000 1.062 37 S CB 0.580 63.743 63.200 -0.062 0.000 0.978 37 S HN 0.496 nan 8.310 nan 0.000 0.489 38 L N 3.904 124.933 121.223 -0.324 0.000 2.354 38 L HA 0.594 4.934 4.340 0.000 0.000 0.264 38 L C -2.121 174.644 176.870 -0.176 0.000 1.008 38 L CA -2.246 52.355 54.840 -0.398 0.000 0.819 38 L CB 1.946 43.458 42.059 -0.912 0.000 1.339 38 L HN 0.415 nan 8.230 nan 0.000 0.420 39 P HA 0.381 nan 4.420 nan 0.000 0.274 39 P C 0.080 177.496 177.300 0.194 0.000 1.237 39 P CA 0.247 63.386 63.100 0.065 0.000 0.793 39 P CB 1.127 32.852 31.700 0.041 0.000 0.977 40 G N 1.125 110.035 108.800 0.183 0.000 2.632 40 G HA2 -0.172 3.788 3.960 0.000 0.000 0.224 40 G HA3 -0.172 3.788 3.960 0.000 0.000 0.224 40 G C -0.690 174.352 174.900 0.237 0.000 1.341 40 G CA -0.648 44.564 45.100 0.186 0.000 0.880 40 G HN 0.742 nan 8.290 nan 0.000 0.566 41 R N -0.034 120.556 120.500 0.149 0.000 2.500 41 R HA 0.579 4.920 4.340 0.000 0.000 0.277 41 R C 0.353 176.666 176.300 0.021 0.000 1.026 41 R CA -0.117 56.017 56.100 0.056 0.000 1.058 41 R CB 1.044 31.313 30.300 -0.053 0.000 1.078 41 R HN 0.731 nan 8.270 nan 0.000 0.509 42 W N -0.550 120.579 121.300 -0.286 0.000 2.820 42 W HA 0.736 5.397 4.660 0.001 0.000 0.350 42 W C -1.092 175.271 176.519 -0.260 0.000 1.116 42 W CA -0.996 56.041 57.345 -0.512 0.000 1.146 42 W CB 0.468 29.346 29.460 -0.970 0.000 1.433 42 W HN 0.478 nan 8.180 nan 0.000 0.561 43 K N 2.065 122.469 120.400 0.005 0.000 2.328 43 K HA 0.688 5.008 4.320 0.000 0.000 0.246 43 K C -2.968 173.734 176.600 0.169 0.000 0.955 43 K CA -1.703 54.556 56.287 -0.047 0.000 0.817 43 K CB 1.040 33.520 32.500 -0.034 0.000 1.208 43 K HN 0.425 nan 8.250 nan 0.000 0.432 44 P HA 0.401 nan 4.420 nan 0.000 0.278 44 P C -1.183 176.192 177.300 0.124 0.000 1.238 44 P CA -0.250 62.968 63.100 0.198 0.000 0.794 44 P CB 0.998 32.764 31.700 0.109 0.000 0.955 45 K N 2.214 122.691 120.400 0.129 0.000 2.525 45 K HA 0.480 4.801 4.320 0.000 0.000 0.254 45 K C -0.892 175.768 176.600 0.100 0.000 0.934 45 K CA -0.664 55.680 56.287 0.095 0.000 0.802 45 K CB 1.375 33.926 32.500 0.085 0.000 1.295 45 K HN 0.328 nan 8.250 nan 0.000 0.433 46 M N 5.675 125.338 119.600 0.105 0.000 2.180 46 M HA 0.424 4.904 4.480 0.000 0.000 0.350 46 M C -0.259 176.161 176.300 0.200 0.000 1.125 46 M CA -0.670 54.721 55.300 0.151 0.000 1.031 46 M CB 0.590 33.272 32.600 0.136 0.000 1.623 46 M HN 0.554 nan 8.290 nan 0.000 0.451 47 I N -0.460 120.222 120.570 0.187 0.000 2.569 47 I HA 0.834 5.005 4.170 0.000 0.000 0.296 47 I C 0.313 176.410 176.117 -0.034 0.000 1.028 47 I CA -1.004 60.368 61.300 0.120 0.000 1.082 47 I CB 2.077 40.096 38.000 0.031 0.000 1.264 47 I HN 0.664 nan 8.210 nan 0.000 0.429 48 G N 3.322 111.925 108.800 -0.328 0.000 2.327 48 G HA2 0.594 4.554 3.960 0.000 0.000 0.302 48 G HA3 0.594 4.554 3.960 0.000 0.000 0.302 48 G C -0.097 174.495 174.900 -0.514 0.000 1.113 48 G CA -0.306 44.134 45.100 -1.099 0.000 0.921 48 G HN 1.037 nan 8.290 nan 0.000 0.425 49 G N 1.152 109.704 108.800 -0.413 0.000 2.938 49 G HA2 0.409 4.369 3.960 0.000 0.000 0.258 49 G HA3 0.409 4.369 3.960 0.000 0.000 0.258 49 G C 0.875 175.654 174.900 -0.201 0.000 1.356 49 G CA -0.620 44.345 45.100 -0.226 0.000 1.052 49 G HN 0.488 nan 8.290 nan 0.000 0.550 50 I N 0.250 120.746 120.570 -0.124 0.000 2.335 50 I HA 0.016 4.187 4.170 0.000 0.000 0.251 50 I C 2.279 178.347 176.117 -0.080 0.000 1.129 50 I CA 2.201 63.447 61.300 -0.091 0.000 1.402 50 I CB -0.169 37.794 38.000 -0.061 0.000 1.069 50 I HN 0.439 nan 8.210 nan 0.000 0.424 51 G N -1.008 107.745 108.800 -0.078 0.000 3.020 51 G HA2 0.554 4.514 3.960 0.000 0.000 0.217 51 G HA3 0.554 4.514 3.960 0.000 0.000 0.217 51 G C 0.592 175.469 174.900 -0.039 0.000 1.144 51 G CA 0.420 45.492 45.100 -0.047 0.000 0.760 51 G HN 0.776 nan 8.290 nan 0.000 0.548 52 G N -1.038 107.711 108.800 -0.084 0.000 2.341 52 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 52 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 52 G C -1.653 173.169 174.900 -0.130 0.000 1.298 52 G CA -1.136 43.946 45.100 -0.029 0.000 0.868 52 G HN 0.029 nan 8.290 nan 0.000 0.540 53 F N 0.623 120.575 119.950 0.004 0.000 2.399 53 F HA 0.770 5.298 4.527 0.001 0.000 0.334 53 F C 1.036 176.841 175.800 0.007 0.000 1.097 53 F CA -0.318 57.686 58.000 0.006 0.000 1.076 53 F CB 1.701 40.705 39.000 0.008 0.000 1.162 53 F HN 0.577 nan 8.300 nan 0.000 0.495 54 I N -0.687 119.976 120.570 0.156 0.000 2.969 54 I HA 0.572 4.742 4.170 0.000 0.000 0.307 54 I C -1.391 174.784 176.117 0.096 0.000 1.149 54 I CA -1.228 60.130 61.300 0.096 0.000 1.008 54 I CB 2.292 40.317 38.000 0.041 0.000 1.232 54 I HN 0.367 nan 8.210 nan 0.000 0.435 55 K N 3.490 123.934 120.400 0.073 0.000 2.276 55 K HA 0.590 4.910 4.320 0.000 0.000 0.283 55 K C -0.497 176.124 176.600 0.035 0.000 1.044 55 K CA -0.506 55.822 56.287 0.069 0.000 0.944 55 K CB 1.666 34.209 32.500 0.073 0.000 1.012 55 K HN 0.558 nan 8.250 nan 0.000 0.472 56 V N -0.112 119.823 119.914 0.036 0.000 3.158 56 V HA 0.568 4.688 4.120 0.000 0.000 0.311 56 V C -0.726 175.345 176.094 -0.039 0.000 1.181 56 V CA -1.352 60.937 62.300 -0.017 0.000 1.054 56 V CB 1.852 33.677 31.823 0.003 0.000 1.085 56 V HN 0.652 nan 8.190 nan 0.000 0.446 57 R N 1.507 121.907 120.500 -0.167 0.000 2.254 57 R HA 0.461 4.801 4.340 0.000 0.000 0.318 57 R C -0.612 175.663 176.300 -0.043 0.000 1.031 57 R CA -0.348 55.587 56.100 -0.275 0.000 0.905 57 R CB 1.452 31.257 30.300 -0.825 0.000 1.050 57 R HN 0.878 nan 8.270 nan 0.000 0.456 58 Q N 3.368 123.194 119.800 0.044 0.000 2.314 58 Q HA 0.219 4.559 4.340 0.000 0.000 0.259 58 Q C -1.485 174.488 176.000 -0.045 0.000 0.951 58 Q CA -0.508 55.327 55.803 0.054 0.000 0.909 58 Q CB 0.774 29.559 28.738 0.078 0.000 1.236 58 Q HN 0.497 nan 8.270 nan 0.000 0.444 59 Y N 2.282 122.651 120.300 0.114 0.000 2.352 59 Y HA 0.343 4.893 4.550 -0.000 0.000 0.339 59 Y C -0.274 175.669 175.900 0.072 0.000 0.992 59 Y CA -0.803 57.362 58.100 0.107 0.000 1.100 59 Y CB 1.530 40.037 38.460 0.078 0.000 1.192 59 Y HN 0.579 nan 8.280 nan 0.000 0.458 60 D N 1.853 122.367 120.400 0.190 0.000 2.228 60 D HA 0.175 4.815 4.640 0.000 0.000 0.247 60 D C -0.298 176.067 176.300 0.108 0.000 0.995 60 D CA -0.510 53.562 54.000 0.120 0.000 0.903 60 D CB 1.581 42.428 40.800 0.078 0.000 1.205 60 D HN 0.612 nan 8.370 nan 0.000 0.459 61 Q N 0.292 120.139 119.800 0.078 0.000 2.451 61 Q HA -0.168 4.172 4.340 0.000 0.000 0.305 61 Q C -0.879 175.156 176.000 0.059 0.000 1.345 61 Q CA 0.264 56.103 55.803 0.060 0.000 0.854 61 Q CB -0.618 28.151 28.738 0.052 0.000 1.162 61 Q HN 0.351 nan 8.270 nan 0.000 0.440 62 I N 1.644 122.250 120.570 0.061 0.000 2.365 62 I HA 0.172 4.342 4.170 0.000 0.000 0.291 62 I C 0.516 176.649 176.117 0.026 0.000 1.004 62 I CA -0.521 60.804 61.300 0.041 0.000 1.311 62 I CB 0.924 38.947 38.000 0.038 0.000 1.401 62 I HN 0.156 nan 8.210 nan 0.000 0.491 63 L N 7.487 128.720 121.223 0.016 0.000 2.360 63 L HA 0.359 4.699 4.340 0.000 0.000 0.276 63 L C 0.038 176.911 176.870 0.006 0.000 1.121 63 L CA 0.593 55.441 54.840 0.012 0.000 0.845 63 L CB 0.313 42.377 42.059 0.009 0.000 1.143 63 L HN 0.443 nan 8.230 nan 0.000 0.452 64 I N 2.420 122.997 120.570 0.012 0.000 2.692 64 I HA 0.363 4.533 4.170 0.000 0.000 0.293 64 I C -1.052 175.077 176.117 0.020 0.000 1.200 64 I CA -0.429 60.877 61.300 0.010 0.000 1.036 64 I CB 1.878 39.883 38.000 0.009 0.000 1.258 64 I HN 0.633 nan 8.210 nan 0.000 0.421 65 E N 7.271 127.483 120.200 0.020 0.000 2.166 65 E HA 0.576 4.926 4.350 0.000 0.000 0.275 65 E C -1.528 175.096 176.600 0.040 0.000 0.941 65 E CA -0.753 55.667 56.400 0.034 0.000 0.784 65 E CB 1.736 31.451 29.700 0.024 0.000 1.115 65 E HN 0.545 nan 8.360 nan 0.000 0.399 66 I N 4.175 124.785 120.570 0.066 0.000 2.439 66 I HA 0.171 4.341 4.170 0.000 0.000 0.283 66 I C -0.158 176.014 176.117 0.093 0.000 1.023 66 I CA -0.638 60.695 61.300 0.054 0.000 1.100 66 I CB 1.572 39.589 38.000 0.029 0.000 1.238 66 I HN 0.756 nan 8.210 nan 0.000 0.445 67 C N 5.755 125.100 119.300 0.075 0.000 4.235 67 C HA -0.191 4.269 4.460 0.000 0.000 0.301 67 C C 1.687 176.784 174.990 0.179 0.000 1.409 67 C CA 0.837 59.919 59.018 0.108 0.000 2.024 67 C CB -2.252 25.544 27.740 0.093 0.000 1.286 67 C HN 1.374 nan 8.230 nan 0.000 0.746 68 G N -0.605 108.259 108.800 0.106 0.000 2.179 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 68 G C -0.036 174.863 174.900 -0.002 0.000 0.977 68 G CA 0.661 45.786 45.100 0.042 0.000 0.641 68 G HN 0.996 nan 8.290 nan 0.000 0.533 69 H N 1.013 120.084 119.070 0.002 0.000 2.517 69 H HA 0.343 4.899 4.556 0.001 0.000 0.317 69 H C 0.316 175.645 175.328 0.003 0.000 1.080 69 H CA -0.300 55.750 56.048 0.003 0.000 1.301 69 H CB 0.954 30.718 29.762 0.004 0.000 1.425 69 H HN 0.189 nan 8.280 nan 0.000 0.471 70 K N 1.826 122.271 120.400 0.074 0.000 2.218 70 K HA 0.527 4.847 4.320 0.000 0.000 0.276 70 K C -0.451 176.183 176.600 0.057 0.000 1.022 70 K CA -0.384 55.932 56.287 0.049 0.000 0.946 70 K CB 1.180 33.691 32.500 0.018 0.000 1.000 70 K HN 0.624 nan 8.250 nan 0.000 0.468 71 A N 3.180 126.026 122.820 0.043 0.000 2.556 71 A HA 0.753 5.073 4.320 0.000 0.000 0.294 71 A C -1.152 176.449 177.584 0.029 0.000 1.091 71 A CA -0.826 51.233 52.037 0.037 0.000 0.704 71 A CB 1.081 20.103 19.000 0.035 0.000 1.300 71 A HN 0.671 nan 8.150 nan 0.000 0.406 72 I N 1.057 121.644 120.570 0.028 0.000 2.531 72 I HA 0.614 4.785 4.170 0.000 0.000 0.283 72 I C 0.289 176.425 176.117 0.032 0.000 1.083 72 I CA -0.159 61.158 61.300 0.028 0.000 1.071 72 I CB 1.862 39.877 38.000 0.026 0.000 1.210 72 I HN 0.988 nan 8.210 nan 0.000 0.450 73 G N 3.129 111.951 108.800 0.037 0.000 2.561 73 G HA2 0.415 4.376 3.960 0.000 0.000 0.310 73 G HA3 0.415 4.376 3.960 0.000 0.000 0.310 73 G C -1.275 173.657 174.900 0.054 0.000 1.292 73 G CA -0.426 44.698 45.100 0.041 0.000 0.811 73 G HN 0.246 nan 8.290 nan 0.000 0.482 74 T N 0.427 115.015 114.554 0.057 0.000 2.832 74 T HA 0.509 4.859 4.350 0.000 0.000 0.296 74 T C -0.275 174.470 174.700 0.076 0.000 0.968 74 T CA 0.062 62.208 62.100 0.076 0.000 1.107 74 T CB 1.214 70.121 68.868 0.066 0.000 0.916 74 T HN 0.471 nan 8.240 nan 0.000 0.517 75 V N 5.419 125.398 119.914 0.109 0.000 2.487 75 V HA 0.440 4.560 4.120 0.000 0.000 0.298 75 V C -0.170 176.012 176.094 0.147 0.000 1.028 75 V CA -0.888 61.470 62.300 0.095 0.000 0.860 75 V CB 1.595 33.455 31.823 0.060 0.000 0.991 75 V HN 0.712 nan 8.190 nan 0.000 0.427 76 L N 4.976 126.259 121.223 0.099 0.000 2.325 76 L HA 0.726 5.066 4.340 0.000 0.000 0.279 76 L C -0.628 176.284 176.870 0.069 0.000 1.054 76 L CA -0.830 54.069 54.840 0.097 0.000 0.804 76 L CB 1.764 43.858 42.059 0.058 0.000 1.200 76 L HN 0.314 nan 8.230 nan 0.000 0.436 77 V N 1.449 121.403 119.914 0.067 0.000 2.531 77 V HA 0.932 5.052 4.120 0.000 0.000 0.301 77 V C 0.275 176.346 176.094 -0.038 0.000 1.034 77 V CA -0.237 62.069 62.300 0.010 0.000 0.865 77 V CB 1.389 33.225 31.823 0.022 0.000 0.995 77 V HN 1.019 nan 8.190 nan 0.000 0.424 78 G N 5.053 113.829 108.800 -0.039 0.000 2.428 78 G HA2 0.512 4.472 3.960 0.000 0.000 0.304 78 G HA3 0.512 4.472 3.960 0.000 0.000 0.304 78 G C -3.322 171.557 174.900 -0.033 0.000 1.303 78 G CA -0.671 44.402 45.100 -0.045 0.000 0.825 78 G HN 0.413 nan 8.290 nan 0.000 0.484 79 P HA 0.271 nan 4.420 nan 0.000 0.260 79 P C -0.266 177.021 177.300 -0.021 0.000 1.651 79 P CA 0.330 63.416 63.100 -0.023 0.000 1.139 79 P CB 0.570 32.259 31.700 -0.019 0.000 1.756 80 T N 3.257 117.797 114.554 -0.022 0.000 2.895 80 T HA 0.422 4.772 4.350 0.000 0.000 0.283 80 T C -1.180 173.508 174.700 -0.020 0.000 1.014 80 T CA -2.272 59.815 62.100 -0.022 0.000 1.037 80 T CB 0.929 69.785 68.868 -0.021 0.000 1.006 80 T HN 0.073 nan 8.240 nan 0.000 0.468 81 P HA 0.085 nan 4.420 nan 0.000 0.220 81 P C 0.226 177.516 177.300 -0.016 0.000 1.148 81 P CA 0.597 63.686 63.100 -0.018 0.000 0.803 81 P CB 0.246 31.935 31.700 -0.019 0.000 0.782 82 V N -0.690 119.214 119.914 -0.017 0.000 3.147 82 V HA 0.264 4.384 4.120 0.000 0.000 0.299 82 V C -1.443 174.642 176.094 -0.016 0.000 1.302 82 V CA -1.122 61.169 62.300 -0.015 0.000 1.015 82 V CB 2.133 33.948 31.823 -0.013 0.000 1.086 82 V HN -0.162 nan 8.190 nan 0.000 0.437 83 N N 3.827 122.518 118.700 -0.015 0.000 2.412 83 N HA 0.295 5.035 4.740 0.000 0.000 0.258 83 N C -0.679 174.824 175.510 -0.013 0.000 1.236 83 N CA 0.673 53.714 53.050 -0.015 0.000 0.882 83 N CB 0.481 38.959 38.487 -0.015 0.000 1.066 83 N HN 0.570 nan 8.380 nan 0.000 0.465 84 I N 3.202 123.764 120.570 -0.012 0.000 2.436 84 I HA 0.267 4.438 4.170 0.000 0.000 0.289 84 I C -0.306 175.806 176.117 -0.008 0.000 1.010 84 I CA -0.723 60.570 61.300 -0.012 0.000 1.098 84 I CB 1.673 39.665 38.000 -0.014 0.000 1.266 84 I HN 0.170 nan 8.210 nan 0.000 0.434 85 I N 5.678 126.243 120.570 -0.009 0.000 2.307 85 I HA 0.387 4.557 4.170 0.000 0.000 0.289 85 I C 0.800 176.912 176.117 -0.008 0.000 1.021 85 I CA -0.022 61.274 61.300 -0.007 0.000 1.224 85 I CB 0.492 38.487 38.000 -0.008 0.000 1.376 85 I HN 0.595 nan 8.210 nan 0.000 0.470 86 G N 5.599 114.396 108.800 -0.005 0.000 2.557 86 G HA2 0.411 4.371 3.960 0.000 0.000 0.302 86 G HA3 0.411 4.371 3.960 0.000 0.000 0.302 86 G C 0.840 175.738 174.900 -0.003 0.000 1.311 86 G CA -0.549 44.548 45.100 -0.005 0.000 1.030 86 G HN 0.555 nan 8.290 nan 0.000 0.509 87 R N 0.086 120.585 120.500 -0.001 0.000 2.120 87 R HA -0.132 4.208 4.340 0.000 0.000 0.234 87 R C 2.413 178.715 176.300 0.003 0.000 1.123 87 R CA 1.428 57.528 56.100 -0.001 0.000 0.975 87 R CB -0.161 30.139 30.300 0.001 0.000 0.866 87 R HN 0.706 nan 8.270 nan 0.000 0.446 88 N N 1.302 120.007 118.700 0.008 0.000 2.149 88 N HA -0.199 4.542 4.740 0.000 0.000 0.188 88 N C 1.554 177.071 175.510 0.012 0.000 1.019 88 N CA 1.524 54.582 53.050 0.013 0.000 0.857 88 N CB -0.307 38.192 38.487 0.020 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.223 121.006 121.223 0.009 0.000 2.408 89 L HA 0.220 4.560 4.340 0.000 0.000 0.215 89 L C 2.422 179.291 176.870 -0.003 0.000 1.081 89 L CA -0.016 54.829 54.840 0.008 0.000 0.840 89 L CB -0.155 41.910 42.059 0.010 0.000 1.002 89 L HN -0.012 nan 8.230 nan 0.000 0.468 90 L N -0.235 120.983 121.223 -0.010 0.000 2.079 90 L HA -0.195 4.146 4.340 0.000 0.000 0.210 90 L C 2.545 179.402 176.870 -0.021 0.000 1.081 90 L CA 1.426 56.252 54.840 -0.022 0.000 0.752 90 L CB -0.883 41.163 42.059 -0.021 0.000 0.896 90 L HN 0.239 nan 8.230 nan 0.000 0.433 91 T N -1.156 113.393 114.554 -0.009 0.000 2.821 91 T HA -0.195 4.156 4.350 0.000 0.000 0.267 91 T C 1.918 176.618 174.700 -0.001 0.000 1.046 91 T CA 1.098 63.195 62.100 -0.005 0.000 1.139 91 T CB -0.104 68.765 68.868 0.000 0.000 0.871 91 T HN 0.368 nan 8.240 nan 0.000 0.454 92 Q N 0.464 120.267 119.800 0.005 0.000 2.170 92 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 92 Q C 2.296 178.308 176.000 0.020 0.000 0.976 92 Q CA 1.080 56.892 55.803 0.015 0.000 0.858 92 Q CB -0.318 28.432 28.738 0.020 0.000 0.907 92 Q HN 0.707 nan 8.270 nan 0.000 0.433 93 I N -4.049 116.521 120.570 0.000 0.000 3.793 93 I HA 0.305 4.475 4.170 0.000 0.000 0.315 93 I C 0.817 176.903 176.117 -0.052 0.000 1.275 93 I CA 0.656 61.946 61.300 -0.016 0.000 1.214 93 I CB -0.005 37.944 38.000 -0.085 0.000 1.018 93 I HN 0.152 nan 8.210 nan 0.000 0.439 94 G N 1.436 110.219 108.800 -0.029 0.000 2.149 94 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 94 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 94 G C 0.176 175.049 174.900 -0.045 0.000 1.018 94 G CA 0.037 45.122 45.100 -0.024 0.000 0.728 94 G HN 0.586 nan 8.290 nan 0.000 0.508 95 C N 1.904 121.170 119.300 -0.056 0.000 2.527 95 C HA 0.836 5.296 4.460 0.000 0.000 0.396 95 C C 1.153 176.123 174.990 -0.033 0.000 1.289 95 C CA 0.826 59.811 59.018 -0.055 0.000 2.047 95 C CB -0.145 27.558 27.740 -0.063 0.000 2.568 95 C HN 1.081 nan 8.230 nan 0.000 0.573 96 T N 4.434 118.971 114.554 -0.027 0.000 2.906 96 T HA 0.603 4.953 4.350 0.000 0.000 0.295 96 T C -0.826 173.869 174.700 -0.008 0.000 1.075 96 T CA -0.807 61.282 62.100 -0.018 0.000 1.005 96 T CB 0.975 69.830 68.868 -0.023 0.000 1.136 96 T HN 0.611 nan 8.240 nan 0.000 0.498 97 L N 1.856 123.082 121.223 0.005 0.000 2.312 97 L HA 0.583 4.923 4.340 0.000 0.000 0.281 97 L C -0.418 176.467 176.870 0.025 0.000 1.070 97 L CA -0.767 54.095 54.840 0.037 0.000 0.805 97 L CB 0.942 43.047 42.059 0.077 0.000 1.174 97 L HN 0.729 nan 8.230 nan 0.000 0.434 98 N N 2.755 121.489 118.700 0.056 0.000 2.260 98 N HA 0.730 5.471 4.740 0.000 0.000 0.293 98 N C -1.198 174.386 175.510 0.124 0.000 1.058 98 N CA -0.521 52.527 53.050 -0.004 0.000 0.824 98 N CB 2.079 40.559 38.487 -0.012 0.000 1.551 98 N HN 0.418 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574