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 2aqu_1_A 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 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 Q N 1.337 121.156 119.800 0.032 0.000 2.256 2 Q HA 0.731 5.071 4.340 0.000 0.000 0.257 2 Q C -1.175 174.848 176.000 0.038 0.000 0.936 2 Q CA -0.678 55.144 55.803 0.032 0.000 0.903 2 Q CB 1.010 29.770 28.738 0.037 0.000 1.263 2 Q HN 0.441 nan 8.270 nan 0.000 0.440 3 I N 2.468 123.059 120.570 0.035 0.000 2.466 3 I HA 0.267 4.437 4.170 0.000 0.000 0.289 3 I C 0.048 176.193 176.117 0.046 0.000 1.026 3 I CA -0.766 60.559 61.300 0.042 0.000 1.078 3 I CB 2.177 40.192 38.000 0.024 0.000 1.249 3 I HN 0.561 nan 8.210 nan 0.000 0.429 4 T N 4.914 119.519 114.554 0.085 0.000 2.874 4 T HA 0.357 4.707 4.350 0.000 0.000 0.281 4 T C 0.522 175.233 174.700 0.019 0.000 0.994 4 T CA -0.341 61.815 62.100 0.093 0.000 1.015 4 T CB 0.726 69.769 68.868 0.291 0.000 1.028 4 T HN 0.338 nan 8.240 nan 0.000 0.523 5 L N 2.627 123.748 121.223 -0.170 0.000 2.818 5 L HA 0.295 4.635 4.340 0.000 0.000 0.243 5 L C 1.154 177.880 176.870 -0.240 0.000 1.185 5 L CA 0.143 54.862 54.840 -0.202 0.000 0.988 5 L CB -1.200 40.705 42.059 -0.255 0.000 1.292 5 L HN 0.790 nan 8.230 nan 0.000 0.519 6 W N 0.183 121.477 121.300 -0.010 0.000 2.421 6 W HA -0.073 4.587 4.660 0.000 0.000 0.270 6 W C 1.371 177.884 176.519 -0.010 0.000 1.233 6 W CA 0.431 57.770 57.345 -0.010 0.000 1.226 6 W CB 0.022 29.478 29.460 -0.006 0.000 1.121 6 W HN 0.184 nan 8.180 nan 0.000 0.579 7 Q N -0.550 119.348 119.800 0.163 0.000 2.633 7 Q HA 0.387 4.728 4.340 0.000 0.000 0.292 7 Q C -0.325 175.697 176.000 0.037 0.000 1.089 7 Q CA -1.252 54.608 55.803 0.094 0.000 0.811 7 Q CB 1.412 30.207 28.738 0.095 0.000 1.472 7 Q HN -0.120 nan 8.270 nan 0.000 0.464 8 R N 2.179 122.692 120.500 0.023 0.000 2.489 8 R HA 0.132 4.472 4.340 0.000 0.000 0.287 8 R C -1.900 174.404 176.300 0.007 0.000 1.053 8 R CA -1.023 55.080 56.100 0.004 0.000 1.036 8 R CB 0.131 30.431 30.300 0.001 0.000 0.966 8 R HN 0.241 nan 8.270 nan 0.000 0.432 9 P HA 0.072 nan 4.420 nan 0.000 0.238 9 P C -0.753 176.545 177.300 -0.002 0.000 1.794 9 P CA 0.156 63.255 63.100 -0.001 0.000 1.088 9 P CB 0.197 31.890 31.700 -0.012 0.000 1.923 10 L N 2.827 124.052 121.223 0.004 0.000 2.326 10 L HA 0.507 4.847 4.340 0.000 0.000 0.278 10 L C 0.603 177.477 176.870 0.006 0.000 1.092 10 L CA -0.667 54.175 54.840 0.003 0.000 0.810 10 L CB 1.799 43.861 42.059 0.005 0.000 1.153 10 L HN 0.099 nan 8.230 nan 0.000 0.439 11 V N 2.368 122.284 119.914 0.004 0.000 3.040 11 V HA 0.476 4.596 4.120 0.000 0.000 0.312 11 V C -0.115 175.984 176.094 0.008 0.000 1.115 11 V CA -0.272 62.033 62.300 0.009 0.000 0.998 11 V CB 2.788 34.617 31.823 0.009 0.000 1.042 11 V HN 0.781 nan 8.190 nan 0.000 0.433 12 T N 6.527 121.089 114.554 0.013 0.000 2.817 12 T HA 0.576 4.927 4.350 0.000 0.000 0.293 12 T C -0.183 174.524 174.700 0.012 0.000 0.964 12 T CA 0.140 62.246 62.100 0.009 0.000 1.085 12 T CB 0.346 69.220 68.868 0.010 0.000 0.921 12 T HN 0.732 nan 8.240 nan 0.000 0.502 13 I N -0.100 120.473 120.570 0.004 0.000 2.892 13 I HA 0.762 4.932 4.170 0.000 0.000 0.306 13 I C -0.878 175.237 176.117 -0.002 0.000 1.078 13 I CA -1.249 60.053 61.300 0.005 0.000 1.032 13 I CB 2.405 40.405 38.000 -0.001 0.000 1.229 13 I HN 0.377 nan 8.210 nan 0.000 0.435 14 K N 5.309 125.708 120.400 -0.002 0.000 2.463 14 K HA 0.688 5.009 4.320 0.000 0.000 0.255 14 K C -1.930 174.662 176.600 -0.014 0.000 0.942 14 K CA -0.672 55.609 56.287 -0.009 0.000 0.814 14 K CB 2.210 34.707 32.500 -0.006 0.000 1.122 14 K HN 0.829 nan 8.250 nan 0.000 0.425 15 I N 2.366 122.921 120.570 -0.026 0.000 2.692 15 I HA 0.332 4.502 4.170 0.000 0.000 0.293 15 I C 0.284 176.371 176.117 -0.050 0.000 1.200 15 I CA -0.007 61.270 61.300 -0.039 0.000 1.036 15 I CB 1.907 39.877 38.000 -0.050 0.000 1.258 15 I HN 0.877 nan 8.210 nan 0.000 0.421 16 G N 4.644 113.412 108.800 -0.055 0.000 2.321 16 G HA2 -0.145 3.815 3.960 0.000 0.000 0.287 16 G HA3 -0.145 3.815 3.960 0.000 0.000 0.287 16 G C 1.048 175.924 174.900 -0.040 0.000 1.018 16 G CA 0.648 45.713 45.100 -0.059 0.000 0.855 16 G HN 2.105 nan 8.290 nan 0.000 0.507 17 G N -2.189 106.594 108.800 -0.028 0.000 2.184 17 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 17 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 17 G C 0.268 175.156 174.900 -0.021 0.000 0.975 17 G CA 1.344 46.431 45.100 -0.021 0.000 0.642 17 G HN 1.214 nan 8.290 nan 0.000 0.536 18 Q N -0.681 119.103 119.800 -0.027 0.000 2.301 18 Q HA 0.769 5.109 4.340 0.000 0.000 0.267 18 Q C 0.071 176.058 176.000 -0.022 0.000 1.035 18 Q CA -0.858 54.929 55.803 -0.025 0.000 0.856 18 Q CB 1.847 30.565 28.738 -0.033 0.000 1.337 18 Q HN 0.332 nan 8.270 nan 0.000 0.450 19 L N 1.342 122.555 121.223 -0.018 0.000 2.309 19 L HA 0.613 4.953 4.340 0.000 0.000 0.282 19 L C -0.304 176.557 176.870 -0.016 0.000 1.036 19 L CA -0.588 54.243 54.840 -0.014 0.000 0.806 19 L CB 0.974 43.027 42.059 -0.009 0.000 1.220 19 L HN 0.454 nan 8.230 nan 0.000 0.429 20 K N 1.733 122.125 120.400 -0.014 0.000 2.533 20 K HA 0.512 4.832 4.320 0.000 0.000 0.272 20 K C -1.301 175.293 176.600 -0.010 0.000 0.985 20 K CA -0.956 55.322 56.287 -0.015 0.000 0.876 20 K CB 2.747 35.234 32.500 -0.021 0.000 1.452 20 K HN 0.469 nan 8.250 nan 0.000 0.439 21 E N 0.504 120.698 120.200 -0.009 0.000 2.179 21 E HA 0.615 4.965 4.350 0.000 0.000 0.275 21 E C -1.336 175.258 176.600 -0.009 0.000 0.945 21 E CA -0.742 55.655 56.400 -0.006 0.000 0.792 21 E CB 2.042 31.739 29.700 -0.004 0.000 1.125 21 E HN 0.586 nan 8.360 nan 0.000 0.397 22 A N 2.721 125.536 122.820 -0.008 0.000 2.539 22 A HA 0.515 4.835 4.320 0.000 0.000 0.296 22 A C -1.587 175.990 177.584 -0.010 0.000 1.073 22 A CA -0.707 51.324 52.037 -0.011 0.000 0.700 22 A CB 1.170 20.162 19.000 -0.012 0.000 1.296 22 A HN 0.498 nan 8.150 nan 0.000 0.405 23 L N 1.587 122.802 121.223 -0.013 0.000 2.290 23 L HA 0.473 4.813 4.340 0.000 0.000 0.284 23 L C -0.606 176.253 176.870 -0.018 0.000 1.078 23 L CA -0.140 54.691 54.840 -0.015 0.000 0.815 23 L CB 0.618 42.666 42.059 -0.018 0.000 1.162 23 L HN 0.593 nan 8.230 nan 0.000 0.435 24 L N 4.960 126.171 121.223 -0.019 0.000 2.385 24 L HA 0.244 4.584 4.340 0.000 0.000 0.281 24 L C -0.422 176.432 176.870 -0.026 0.000 1.106 24 L CA -0.058 54.769 54.840 -0.023 0.000 0.856 24 L CB 0.331 42.376 42.059 -0.024 0.000 1.186 24 L HN 0.574 nan 8.230 nan 0.000 0.453 25 D N 1.935 122.319 120.400 -0.027 0.000 2.446 25 D HA 0.101 4.741 4.640 0.000 0.000 0.251 25 D C 1.232 177.515 176.300 -0.029 0.000 1.137 25 D CA -0.412 53.571 54.000 -0.030 0.000 0.890 25 D CB 1.346 42.129 40.800 -0.029 0.000 1.071 25 D HN 0.569 nan 8.370 nan 0.000 0.528 26 T N -0.221 114.315 114.554 -0.031 0.000 2.977 26 T HA -0.007 4.343 4.350 0.000 0.000 0.271 26 T C 1.578 176.262 174.700 -0.028 0.000 1.105 26 T CA 0.659 62.743 62.100 -0.027 0.000 1.116 26 T CB 0.035 68.887 68.868 -0.026 0.000 0.878 26 T HN 0.309 nan 8.240 nan 0.000 0.509 27 G N 0.403 109.183 108.800 -0.033 0.000 3.371 27 G HA2 0.561 4.521 3.960 0.000 0.000 0.248 27 G HA3 0.561 4.521 3.960 0.000 0.000 0.248 27 G C 0.189 175.068 174.900 -0.035 0.000 1.161 27 G CA -0.066 45.013 45.100 -0.035 0.000 0.796 27 G HN 0.796 nan 8.290 nan 0.000 0.539 28 A N 0.187 122.989 122.820 -0.030 0.000 2.311 28 A HA 0.562 4.882 4.320 0.000 0.000 0.306 28 A C 0.407 177.979 177.584 -0.021 0.000 1.189 28 A CA -0.516 51.503 52.037 -0.030 0.000 0.791 28 A CB 1.149 20.132 19.000 -0.029 0.000 1.172 28 A HN 0.021 nan 8.150 nan 0.000 0.481 29 D N 0.854 121.242 120.400 -0.020 0.000 2.144 29 D HA -0.034 4.606 4.640 0.000 0.000 0.200 29 D C 0.046 176.343 176.300 -0.005 0.000 0.978 29 D CA 1.558 55.551 54.000 -0.011 0.000 0.833 29 D CB 0.274 41.068 40.800 -0.009 0.000 0.961 29 D HN 0.604 nan 8.370 nan 0.000 0.470 30 D N -0.603 119.793 120.400 -0.007 0.000 2.384 30 D HA 0.281 4.921 4.640 0.000 0.000 0.250 30 D C -0.303 175.996 176.300 -0.002 0.000 1.029 30 D CA -0.252 53.748 54.000 0.001 0.000 0.990 30 D CB 1.378 42.182 40.800 0.007 0.000 1.175 30 D HN -0.264 nan 8.370 nan 0.000 0.532 31 T N 0.520 115.077 114.554 0.005 0.000 2.749 31 T HA 0.460 4.810 4.350 0.000 0.000 0.287 31 T C -0.312 174.390 174.700 0.004 0.000 0.970 31 T CA -0.515 61.586 62.100 0.001 0.000 0.980 31 T CB 0.779 69.650 68.868 0.005 0.000 0.924 31 T HN 0.032 nan 8.240 nan 0.000 0.456 32 V N 5.553 125.463 119.914 -0.005 0.000 2.483 32 V HA 0.512 4.632 4.120 0.000 0.000 0.297 32 V C -0.312 175.773 176.094 -0.015 0.000 1.027 32 V CA -0.907 61.389 62.300 -0.006 0.000 0.855 32 V CB 1.395 33.213 31.823 -0.010 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.801 125.013 121.223 -0.019 0.000 2.334 33 L HA 0.620 4.960 4.340 0.000 0.000 0.272 33 L C 0.626 177.476 176.870 -0.034 0.000 1.020 33 L CA -0.734 54.087 54.840 -0.031 0.000 0.812 33 L CB 2.003 44.034 42.059 -0.047 0.000 1.264 33 L HN 0.764 nan 8.230 nan 0.000 0.439 34 E N 0.440 120.620 120.200 -0.034 0.000 2.391 34 E HA 0.102 4.452 4.350 0.000 0.000 0.255 34 E C -0.580 175.992 176.600 -0.046 0.000 1.187 34 E CA -0.862 55.517 56.400 -0.034 0.000 0.941 34 E CB 0.590 30.273 29.700 -0.028 0.000 1.010 34 E HN 0.281 nan 8.360 nan 0.000 0.458 35 E N 1.185 121.358 120.200 -0.044 0.000 2.820 35 E HA -0.060 4.290 4.350 0.000 0.000 0.251 35 E C -0.459 176.106 176.600 -0.058 0.000 0.944 35 E CA 0.853 57.220 56.400 -0.054 0.000 0.955 35 E CB -0.136 29.538 29.700 -0.043 0.000 0.904 35 E HN 0.551 nan 8.360 nan 0.000 0.513 36 M N 0.941 120.495 119.600 -0.077 0.000 2.773 36 M HA 0.400 4.880 4.480 0.000 0.000 0.270 36 M C -0.855 175.384 176.300 -0.103 0.000 1.238 36 M CA -0.973 54.278 55.300 -0.080 0.000 0.832 36 M CB 1.714 34.262 32.600 -0.085 0.000 1.672 36 M HN 0.176 nan 8.290 nan 0.000 0.480 37 S N 1.864 117.509 115.700 -0.092 0.000 2.438 37 S HA 0.691 5.161 4.470 0.000 0.000 0.293 37 S C -1.014 173.508 174.600 -0.131 0.000 1.141 37 S CA -0.633 57.513 58.200 -0.090 0.000 1.080 37 S CB 0.531 63.701 63.200 -0.049 0.000 0.978 37 S HN 0.651 nan 8.310 nan 0.000 0.479 38 L N 5.803 126.917 121.223 -0.183 0.000 2.381 38 L HA 0.645 4.985 4.340 0.000 0.000 0.268 38 L C -2.045 174.779 176.870 -0.077 0.000 0.997 38 L CA -1.805 52.880 54.840 -0.258 0.000 0.818 38 L CB 2.324 43.953 42.059 -0.718 0.000 1.310 38 L HN 0.657 nan 8.230 nan 0.000 0.416 39 P HA 0.485 nan 4.420 nan 0.000 0.276 39 P C -0.094 177.326 177.300 0.200 0.000 1.244 39 P CA 0.190 63.343 63.100 0.087 0.000 0.801 39 P CB 1.729 33.457 31.700 0.047 0.000 1.006 40 G N 1.324 110.254 108.800 0.217 0.000 2.627 40 G HA2 -0.078 3.882 3.960 0.000 0.000 0.214 40 G HA3 -0.078 3.882 3.960 0.000 0.000 0.214 40 G C -0.700 174.383 174.900 0.305 0.000 1.331 40 G CA -0.262 44.982 45.100 0.239 0.000 0.891 40 G HN 0.968 nan 8.290 nan 0.000 0.539 41 R N -0.578 120.045 120.500 0.205 0.000 2.782 41 R HA 0.907 5.247 4.340 0.000 0.000 0.258 41 R C 0.225 176.558 176.300 0.056 0.000 1.055 41 R CA -0.534 55.632 56.100 0.111 0.000 1.065 41 R CB 1.396 31.662 30.300 -0.057 0.000 1.172 41 R HN 1.271 nan 8.270 nan 0.000 0.510 42 W N -1.370 119.746 121.300 -0.306 0.000 3.039 42 W HA 0.607 5.267 4.660 0.000 0.000 0.354 42 W C -1.582 174.792 176.519 -0.241 0.000 1.206 42 W CA -1.223 55.846 57.345 -0.460 0.000 1.134 42 W CB 0.775 29.692 29.460 -0.905 0.000 1.493 42 W HN 0.474 nan 8.180 nan 0.000 0.591 43 K N 0.556 120.996 120.400 0.067 0.000 2.464 43 K HA 0.472 4.792 4.320 0.000 0.000 0.253 43 K C -2.767 173.946 176.600 0.187 0.000 0.933 43 K CA -1.715 54.571 56.287 -0.001 0.000 0.801 43 K CB 2.842 35.331 32.500 -0.019 0.000 1.271 43 K HN -0.145 nan 8.250 nan 0.000 0.430 44 P HA 0.140 nan 4.420 nan 0.000 0.271 44 P C -1.267 176.106 177.300 0.121 0.000 1.218 44 P CA -0.259 62.961 63.100 0.199 0.000 0.780 44 P CB 0.679 32.463 31.700 0.140 0.000 0.901 45 K N 1.863 122.334 120.400 0.118 0.000 2.597 45 K HA 0.601 4.921 4.320 0.000 0.000 0.282 45 K C -1.671 174.987 176.600 0.096 0.000 0.975 45 K CA -0.633 55.710 56.287 0.093 0.000 0.867 45 K CB 1.451 34.002 32.500 0.086 0.000 1.465 45 K HN 0.335 nan 8.250 nan 0.000 0.417 46 M N 4.174 123.839 119.600 0.109 0.000 2.464 46 M HA 0.550 5.030 4.480 0.000 0.000 0.308 46 M C -0.840 175.570 176.300 0.182 0.000 1.127 46 M CA -0.926 54.466 55.300 0.153 0.000 0.913 46 M CB 1.920 34.623 32.600 0.171 0.000 1.689 46 M HN 0.609 nan 8.290 nan 0.000 0.445 47 I N -1.109 119.556 120.570 0.160 0.000 2.969 47 I HA 1.001 5.171 4.170 0.000 0.000 0.307 47 I C -0.577 175.441 176.117 -0.165 0.000 1.149 47 I CA -0.895 60.434 61.300 0.049 0.000 1.008 47 I CB 2.308 40.309 38.000 0.001 0.000 1.232 47 I HN 0.668 nan 8.210 nan 0.000 0.435 48 G N 1.155 109.687 108.800 -0.446 0.000 2.448 48 G HA2 0.771 4.731 3.960 0.000 0.000 0.324 48 G HA3 0.771 4.731 3.960 0.000 0.000 0.324 48 G C -0.712 173.908 174.900 -0.466 0.000 1.203 48 G CA -0.535 44.017 45.100 -0.914 0.000 0.954 48 G HN 1.120 nan 8.290 nan 0.000 0.480 49 G N -0.517 108.043 108.800 -0.399 0.000 3.058 49 G HA2 0.513 4.473 3.960 0.000 0.000 0.282 49 G HA3 0.513 4.473 3.960 0.000 0.000 0.282 49 G C -1.109 173.690 174.900 -0.170 0.000 1.248 49 G CA -0.849 44.122 45.100 -0.215 0.000 0.822 49 G HN 0.694 nan 8.290 nan 0.000 0.579 50 I N 0.972 121.481 120.570 -0.103 0.000 2.396 50 I HA 0.444 4.614 4.170 0.000 0.000 0.289 50 I C 1.235 177.321 176.117 -0.052 0.000 1.056 50 I CA 1.760 63.019 61.300 -0.068 0.000 1.365 50 I CB 1.127 39.097 38.000 -0.049 0.000 1.407 50 I HN 1.092 nan 8.210 nan 0.000 0.509 51 G N 3.591 112.372 108.800 -0.031 0.000 2.352 51 G HA2 0.038 3.998 3.960 0.000 0.000 0.204 51 G HA3 0.038 3.998 3.960 0.000 0.000 0.204 51 G C 0.392 175.304 174.900 0.020 0.000 1.004 51 G CA -0.300 44.797 45.100 -0.006 0.000 0.648 51 G HN 1.442 nan 8.290 nan 0.000 0.491 52 G N -1.058 107.740 108.800 -0.003 0.000 2.291 52 G HA2 0.484 4.444 3.960 0.000 0.000 0.249 52 G HA3 0.484 4.444 3.960 0.000 0.000 0.249 52 G C -1.315 173.578 174.900 -0.011 0.000 1.340 52 G CA -0.122 45.048 45.100 0.116 0.000 1.017 52 G HN 0.967 nan 8.290 nan 0.000 0.470 53 F N 0.802 120.753 119.950 0.003 0.000 2.508 53 F HA 0.799 5.326 4.527 0.000 0.000 0.325 53 F C 0.733 176.536 175.800 0.005 0.000 1.090 53 F CA -0.710 57.293 58.000 0.005 0.000 0.945 53 F CB 1.983 40.987 39.000 0.007 0.000 1.156 53 F HN 0.625 nan 8.300 nan 0.000 0.463 54 I N -0.726 119.929 120.570 0.141 0.000 2.740 54 I HA 0.598 4.768 4.170 0.000 0.000 0.303 54 I C -1.117 175.060 176.117 0.101 0.000 1.044 54 I CA -1.018 60.338 61.300 0.093 0.000 1.064 54 I CB 2.060 40.084 38.000 0.039 0.000 1.249 54 I HN 0.363 nan 8.210 nan 0.000 0.433 55 K N 4.196 124.642 120.400 0.077 0.000 2.227 55 K HA 0.603 4.923 4.320 0.000 0.000 0.280 55 K C -0.658 175.971 176.600 0.048 0.000 1.041 55 K CA -0.645 55.685 56.287 0.072 0.000 0.905 55 K CB 1.876 34.414 32.500 0.064 0.000 1.068 55 K HN 0.629 nan 8.250 nan 0.000 0.470 56 V N 0.130 120.077 119.914 0.055 0.000 3.074 56 V HA 0.566 4.686 4.120 0.000 0.000 0.314 56 V C -0.570 175.543 176.094 0.032 0.000 1.117 56 V CA -1.417 60.900 62.300 0.029 0.000 1.014 56 V CB 1.819 33.663 31.823 0.035 0.000 1.057 56 V HN 0.671 nan 8.190 nan 0.000 0.438 57 R N 1.567 122.042 120.500 -0.042 0.000 2.297 57 R HA 0.506 4.846 4.340 0.000 0.000 0.308 57 R C -0.559 175.763 176.300 0.037 0.000 1.029 57 R CA -0.412 55.635 56.100 -0.088 0.000 0.929 57 R CB 1.400 31.329 30.300 -0.620 0.000 1.046 57 R HN 0.885 nan 8.270 nan 0.000 0.461 58 Q N 2.974 122.818 119.800 0.073 0.000 2.290 58 Q HA 0.261 4.601 4.340 0.000 0.000 0.259 58 Q C -1.581 174.432 176.000 0.021 0.000 0.941 58 Q CA -0.607 55.251 55.803 0.091 0.000 0.912 58 Q CB 0.950 29.743 28.738 0.091 0.000 1.244 58 Q HN 0.548 nan 8.270 nan 0.000 0.441 59 Y N 2.378 122.738 120.300 0.101 0.000 2.338 59 Y HA 0.324 4.874 4.550 0.000 0.000 0.333 59 Y C -0.559 175.380 175.900 0.065 0.000 0.968 59 Y CA -0.972 57.188 58.100 0.099 0.000 1.123 59 Y CB 1.641 40.142 38.460 0.068 0.000 1.165 59 Y HN 0.619 nan 8.280 nan 0.000 0.452 60 D N 1.370 121.878 120.400 0.181 0.000 2.387 60 D HA 0.151 4.791 4.640 0.000 0.000 0.255 60 D C -0.016 176.348 176.300 0.107 0.000 1.081 60 D CA -0.595 53.474 54.000 0.116 0.000 0.994 60 D CB 1.036 41.883 40.800 0.078 0.000 1.127 60 D HN 0.616 nan 8.370 nan 0.000 0.513 61 Q N -0.196 119.649 119.800 0.074 0.000 2.416 61 Q HA -0.224 4.116 4.340 0.000 0.000 0.319 61 Q C -1.313 174.723 176.000 0.060 0.000 1.318 61 Q CA 0.337 56.175 55.803 0.059 0.000 0.915 61 Q CB -1.374 27.394 28.738 0.050 0.000 1.184 61 Q HN 0.388 nan 8.270 nan 0.000 0.444 62 I N 0.957 121.562 120.570 0.058 0.000 2.359 62 I HA 0.263 4.433 4.170 0.000 0.000 0.294 62 I C 0.289 176.419 176.117 0.021 0.000 0.987 62 I CA -0.566 60.757 61.300 0.038 0.000 1.225 62 I CB 1.317 39.334 38.000 0.029 0.000 1.366 62 I HN 0.335 nan 8.210 nan 0.000 0.466 63 L N 7.532 128.762 121.223 0.012 0.000 2.380 63 L HA 0.503 4.843 4.340 0.000 0.000 0.273 63 L C -0.689 176.182 176.870 0.001 0.000 1.138 63 L CA -0.051 54.795 54.840 0.009 0.000 0.832 63 L CB 0.952 43.016 42.059 0.008 0.000 1.124 63 L HN 0.613 nan 8.230 nan 0.000 0.454 64 I N 3.960 124.534 120.570 0.007 0.000 2.752 64 I HA 0.290 4.460 4.170 0.000 0.000 0.295 64 I C -1.120 175.007 176.117 0.017 0.000 1.219 64 I CA -0.506 60.797 61.300 0.005 0.000 1.030 64 I CB 2.253 40.253 38.000 0.000 0.000 1.259 64 I HN 0.628 nan 8.210 nan 0.000 0.423 65 E N 7.772 127.982 120.200 0.016 0.000 2.129 65 E HA 0.459 4.810 4.350 0.000 0.000 0.268 65 E C -1.169 175.455 176.600 0.039 0.000 0.900 65 E CA -0.559 55.860 56.400 0.031 0.000 0.755 65 E CB 2.063 31.775 29.700 0.019 0.000 1.117 65 E HN 0.442 nan 8.360 nan 0.000 0.410 66 I N 2.336 122.946 120.570 0.067 0.000 2.328 66 I HA 0.096 4.266 4.170 0.000 0.000 0.287 66 I C 0.473 176.662 176.117 0.121 0.000 1.012 66 I CA -0.671 60.667 61.300 0.063 0.000 1.195 66 I CB 1.275 39.295 38.000 0.033 0.000 1.350 66 I HN 0.712 nan 8.210 nan 0.000 0.464 67 C N 6.151 125.507 119.300 0.093 0.000 3.886 67 C HA -0.199 4.261 4.460 0.000 0.000 0.295 67 C C 1.616 176.711 174.990 0.175 0.000 1.411 67 C CA 0.771 59.861 59.018 0.120 0.000 2.059 67 C CB -2.349 25.462 27.740 0.119 0.000 1.329 67 C HN 1.324 nan 8.230 nan 0.000 0.670 68 G N 0.229 109.080 108.800 0.084 0.000 2.179 68 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 68 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 68 G C -0.296 174.535 174.900 -0.115 0.000 0.977 68 G CA 0.778 45.865 45.100 -0.022 0.000 0.641 68 G HN 1.069 nan 8.290 nan 0.000 0.533 69 H N 0.673 119.743 119.070 0.001 0.000 2.459 69 H HA 0.596 5.152 4.556 0.000 0.000 0.332 69 H C 0.431 175.760 175.328 0.001 0.000 1.094 69 H CA -0.458 55.591 56.048 0.001 0.000 1.224 69 H CB 1.088 30.851 29.762 0.002 0.000 1.449 69 H HN 0.181 nan 8.280 nan 0.000 0.484 70 K N 1.722 122.178 120.400 0.094 0.000 2.118 70 K HA 0.796 5.116 4.320 0.000 0.000 0.264 70 K C -0.617 176.019 176.600 0.061 0.000 1.000 70 K CA -0.792 55.530 56.287 0.058 0.000 0.929 70 K CB 1.664 34.182 32.500 0.029 0.000 1.021 70 K HN 0.670 nan 8.250 nan 0.000 0.463 71 A N 2.182 125.027 122.820 0.041 0.000 2.594 71 A HA 0.592 4.912 4.320 0.000 0.000 0.296 71 A C -1.371 176.229 177.584 0.026 0.000 1.061 71 A CA -0.768 51.289 52.037 0.034 0.000 0.689 71 A CB 1.061 20.079 19.000 0.031 0.000 1.280 71 A HN 0.628 nan 8.150 nan 0.000 0.406 72 I N 1.180 121.765 120.570 0.025 0.000 2.498 72 I HA 0.716 4.886 4.170 0.000 0.000 0.290 72 I C 0.548 176.681 176.117 0.027 0.000 1.032 72 I CA -0.183 61.132 61.300 0.025 0.000 1.073 72 I CB 2.317 40.333 38.000 0.026 0.000 1.251 72 I HN 1.066 nan 8.210 nan 0.000 0.426 73 G N 3.135 111.954 108.800 0.032 0.000 2.489 73 G HA2 0.337 4.297 3.960 0.000 0.000 0.305 73 G HA3 0.337 4.297 3.960 0.000 0.000 0.305 73 G C -1.330 173.599 174.900 0.049 0.000 1.311 73 G CA -0.486 44.635 45.100 0.036 0.000 0.813 73 G HN 0.335 nan 8.290 nan 0.000 0.480 74 T N 0.226 114.811 114.554 0.052 0.000 2.832 74 T HA 0.531 4.881 4.350 0.000 0.000 0.296 74 T C -0.306 174.434 174.700 0.068 0.000 0.968 74 T CA -0.026 62.117 62.100 0.072 0.000 1.107 74 T CB 1.422 70.328 68.868 0.063 0.000 0.916 74 T HN 0.523 nan 8.240 nan 0.000 0.517 75 V N 4.414 124.386 119.914 0.098 0.000 2.638 75 V HA 0.458 4.578 4.120 0.000 0.000 0.306 75 V C -0.919 175.252 176.094 0.129 0.000 1.052 75 V CA -0.932 61.414 62.300 0.076 0.000 0.885 75 V CB 1.846 33.687 31.823 0.030 0.000 0.999 75 V HN 0.605 nan 8.190 nan 0.000 0.424 76 L N 5.454 126.728 121.223 0.085 0.000 2.325 76 L HA 0.735 5.075 4.340 0.000 0.000 0.278 76 L C -0.267 176.637 176.870 0.057 0.000 1.023 76 L CA -0.359 54.536 54.840 0.093 0.000 0.811 76 L CB 1.816 43.908 42.059 0.056 0.000 1.249 76 L HN 0.368 nan 8.230 nan 0.000 0.431 77 V N 1.441 121.393 119.914 0.065 0.000 2.588 77 V HA 1.018 5.138 4.120 0.000 0.000 0.304 77 V C 0.293 176.374 176.094 -0.022 0.000 1.042 77 V CA -0.179 62.123 62.300 0.003 0.000 0.877 77 V CB 1.090 32.904 31.823 -0.014 0.000 0.996 77 V HN 0.964 nan 8.190 nan 0.000 0.425 78 G N 4.353 113.136 108.800 -0.029 0.000 2.348 78 G HA2 0.379 4.340 3.960 0.000 0.000 0.296 78 G HA3 0.379 4.340 3.960 0.000 0.000 0.296 78 G C -2.851 172.036 174.900 -0.022 0.000 1.258 78 G CA -0.184 44.898 45.100 -0.029 0.000 0.868 78 G HN 0.416 nan 8.290 nan 0.000 0.488 79 P HA 0.109 nan 4.420 nan 0.000 0.285 79 P C 0.518 177.812 177.300 -0.010 0.000 1.521 79 P CA 0.634 63.728 63.100 -0.010 0.000 0.792 79 P CB -0.524 31.176 31.700 -0.001 0.000 1.613 80 T N 1.279 115.825 114.554 -0.014 0.000 2.919 80 T HA 0.206 4.556 4.350 0.000 0.000 0.302 80 T C -1.452 173.239 174.700 -0.016 0.000 1.031 80 T CA -1.407 60.684 62.100 -0.016 0.000 1.127 80 T CB 0.603 69.460 68.868 -0.019 0.000 0.952 80 T HN -0.024 nan 8.240 nan 0.000 0.540 81 P HA 0.180 nan 4.420 nan 0.000 0.229 81 P C -0.279 177.012 177.300 -0.016 0.000 1.160 81 P CA 0.239 63.330 63.100 -0.015 0.000 0.777 81 P CB 0.279 31.970 31.700 -0.014 0.000 0.814 82 V N -0.814 119.089 119.914 -0.018 0.000 3.077 82 V HA 0.338 4.458 4.120 0.000 0.000 0.299 82 V C -1.596 174.486 176.094 -0.019 0.000 1.276 82 V CA -1.116 61.173 62.300 -0.017 0.000 0.993 82 V CB 2.216 34.028 31.823 -0.017 0.000 1.076 82 V HN -0.252 nan 8.190 nan 0.000 0.434 83 N N 4.677 123.366 118.700 -0.019 0.000 2.497 83 N HA 0.463 5.203 4.740 0.000 0.000 0.268 83 N C -0.732 174.767 175.510 -0.019 0.000 1.171 83 N CA 0.316 53.354 53.050 -0.020 0.000 0.948 83 N CB 1.068 39.543 38.487 -0.021 0.000 1.069 83 N HN 0.610 nan 8.380 nan 0.000 0.460 84 I N 2.951 123.509 120.570 -0.019 0.000 2.436 84 I HA 0.289 4.459 4.170 0.000 0.000 0.289 84 I C -0.351 175.756 176.117 -0.017 0.000 1.010 84 I CA -0.730 60.559 61.300 -0.019 0.000 1.098 84 I CB 1.751 39.739 38.000 -0.022 0.000 1.266 84 I HN 0.163 nan 8.210 nan 0.000 0.434 85 I N 5.536 126.096 120.570 -0.017 0.000 2.307 85 I HA 0.354 4.524 4.170 0.000 0.000 0.289 85 I C 0.842 176.949 176.117 -0.016 0.000 1.021 85 I CA 0.003 61.294 61.300 -0.015 0.000 1.224 85 I CB 0.650 38.641 38.000 -0.015 0.000 1.376 85 I HN 0.597 nan 8.210 nan 0.000 0.470 86 G N 5.604 114.397 108.800 -0.012 0.000 2.535 86 G HA2 0.358 4.318 3.960 0.000 0.000 0.303 86 G HA3 0.358 4.318 3.960 0.000 0.000 0.303 86 G C 0.922 175.816 174.900 -0.011 0.000 1.237 86 G CA -0.511 44.581 45.100 -0.013 0.000 0.986 86 G HN 0.578 nan 8.290 nan 0.000 0.494 87 R N 0.129 120.623 120.500 -0.011 0.000 2.105 87 R HA -0.161 4.179 4.340 0.000 0.000 0.239 87 R C 2.488 178.785 176.300 -0.004 0.000 1.135 87 R CA 1.585 57.680 56.100 -0.009 0.000 0.967 87 R CB -0.225 30.070 30.300 -0.007 0.000 0.861 87 R HN 0.738 nan 8.270 nan 0.000 0.442 88 N N 1.212 119.912 118.700 0.000 0.000 2.192 88 N HA -0.211 4.529 4.740 0.000 0.000 0.188 88 N C 1.540 177.053 175.510 0.005 0.000 1.013 88 N CA 1.571 54.625 53.050 0.006 0.000 0.863 88 N CB -0.293 38.201 38.487 0.012 0.000 0.990 88 N HN 0.317 nan 8.380 nan 0.000 0.430 89 L N -0.298 120.926 121.223 0.001 0.000 2.388 89 L HA 0.202 4.542 4.340 0.000 0.000 0.209 89 L C 2.505 179.368 176.870 -0.011 0.000 1.061 89 L CA 0.034 54.874 54.840 -0.000 0.000 0.834 89 L CB -0.210 41.850 42.059 0.000 0.000 1.029 89 L HN -0.006 nan 8.230 nan 0.000 0.473 90 L N 0.313 121.525 121.223 -0.017 0.000 2.079 90 L HA -0.207 4.133 4.340 0.000 0.000 0.210 90 L C 2.818 179.671 176.870 -0.028 0.000 1.081 90 L CA 2.020 56.843 54.840 -0.029 0.000 0.752 90 L CB -1.000 41.043 42.059 -0.027 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.149 111.395 114.554 -0.016 0.000 2.788 91 T HA -0.257 4.093 4.350 0.000 0.000 0.268 91 T C 1.738 176.432 174.700 -0.010 0.000 1.044 91 T CA 1.150 63.243 62.100 -0.011 0.000 1.139 91 T CB -0.391 68.475 68.868 -0.003 0.000 0.867 91 T HN 0.397 nan 8.240 nan 0.000 0.454 92 Q N 1.053 120.850 119.800 -0.005 0.000 2.226 92 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 92 Q C 2.226 178.229 176.000 0.004 0.000 0.975 92 Q CA 1.213 57.019 55.803 0.005 0.000 0.866 92 Q CB -0.512 28.234 28.738 0.013 0.000 0.915 92 Q HN 0.861 nan 8.270 nan 0.000 0.440 93 I N -4.217 116.336 120.570 -0.028 0.000 3.861 93 I HA 0.403 4.573 4.170 0.000 0.000 0.329 93 I C 0.761 176.809 176.117 -0.116 0.000 1.321 93 I CA 0.312 61.567 61.300 -0.076 0.000 1.126 93 I CB 0.014 37.919 38.000 -0.159 0.000 1.018 93 I HN 0.117 nan 8.210 nan 0.000 0.407 94 G N 1.483 110.250 108.800 -0.054 0.000 2.160 94 G HA2 -0.327 3.633 3.960 0.000 0.000 0.251 94 G HA3 -0.327 3.633 3.960 0.000 0.000 0.251 94 G C 0.304 175.171 174.900 -0.054 0.000 1.008 94 G CA 0.172 45.247 45.100 -0.041 0.000 0.724 94 G HN 0.640 nan 8.290 nan 0.000 0.514 95 C N 0.564 119.824 119.300 -0.067 0.000 2.637 95 C HA 0.783 5.243 4.460 0.000 0.000 0.418 95 C C 1.012 175.984 174.990 -0.030 0.000 1.319 95 C CA 0.945 59.928 59.018 -0.059 0.000 1.949 95 C CB 0.678 28.377 27.740 -0.068 0.000 2.639 95 C HN 0.615 nan 8.230 nan 0.000 0.594 96 T N 4.799 119.341 114.554 -0.020 0.000 2.883 96 T HA 0.577 4.927 4.350 0.000 0.000 0.296 96 T C -1.182 173.525 174.700 0.011 0.000 1.117 96 T CA -0.440 61.658 62.100 -0.003 0.000 1.006 96 T CB 1.016 69.882 68.868 -0.003 0.000 1.191 96 T HN 0.666 nan 8.240 nan 0.000 0.508 97 L N 3.128 124.370 121.223 0.032 0.000 2.325 97 L HA 0.642 4.982 4.340 0.000 0.000 0.278 97 L C -0.065 176.865 176.870 0.100 0.000 1.023 97 L CA -0.856 54.023 54.840 0.066 0.000 0.811 97 L CB 1.484 43.594 42.059 0.085 0.000 1.249 97 L HN 0.514 nan 8.230 nan 0.000 0.431 98 N N 2.545 121.327 118.700 0.137 0.000 2.287 98 N HA 0.635 5.375 4.740 0.000 0.000 0.289 98 N C -1.376 174.290 175.510 0.261 0.000 1.066 98 N CA -0.191 52.934 53.050 0.125 0.000 0.841 98 N CB 2.929 41.447 38.487 0.052 0.000 1.599 98 N HN 0.438 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574