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 3em6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPVEICGHK VIGTVLVGPT 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 1.313 121.124 119.800 0.018 0.000 2.322 2 Q HA 0.698 5.049 4.340 0.017 0.000 0.265 2 Q C -1.203 174.810 176.000 0.023 0.000 0.985 2 Q CA -0.694 55.119 55.803 0.018 0.000 0.849 2 Q CB 1.218 29.971 28.738 0.026 0.000 1.274 2 Q HN 0.437 nan 8.270 nan 0.000 0.449 3 I N 3.638 124.217 120.570 0.015 0.000 2.418 3 I HA 0.287 4.468 4.170 0.017 0.000 0.287 3 I C 0.274 176.399 176.117 0.013 0.000 1.008 3 I CA -0.685 60.625 61.300 0.018 0.000 1.104 3 I CB 2.021 40.023 38.000 0.004 0.000 1.264 3 I HN 0.703 nan 8.210 nan 0.000 0.438 4 T N 3.476 118.053 114.554 0.038 0.000 2.847 4 T HA 0.549 4.909 4.350 0.017 0.000 0.279 4 T C 0.344 175.019 174.700 -0.042 0.000 0.984 4 T CA -0.630 61.480 62.100 0.016 0.000 0.988 4 T CB 1.355 70.315 68.868 0.154 0.000 1.040 4 T HN 0.478 nan 8.240 nan 0.000 0.528 5 L N -0.191 120.903 121.223 -0.215 0.000 3.066 5 L HA 0.344 4.695 4.340 0.017 0.000 0.265 5 L C 0.896 177.600 176.870 -0.277 0.000 1.232 5 L CA -0.584 54.118 54.840 -0.230 0.000 1.031 5 L CB -0.184 41.719 42.059 -0.261 0.000 1.379 5 L HN 0.757 nan 8.230 nan 0.000 0.563 6 W N 0.939 122.233 121.300 -0.010 0.000 2.467 6 W HA 0.001 4.659 4.660 -0.003 0.000 0.275 6 W C 1.036 177.549 176.519 -0.010 0.000 1.239 6 W CA 0.254 57.593 57.345 -0.010 0.000 1.266 6 W CB 0.130 29.585 29.460 -0.007 0.000 1.112 6 W HN -0.017 nan 8.180 nan 0.000 0.576 7 K N -0.105 120.399 120.400 0.173 0.000 2.295 7 K HA 0.436 4.767 4.320 0.017 0.000 0.239 7 K C -0.160 176.462 176.600 0.037 0.000 0.991 7 K CA -1.172 55.172 56.287 0.094 0.000 0.845 7 K CB 1.474 34.027 32.500 0.089 0.000 1.197 7 K HN -0.350 nan 8.250 nan 0.000 0.441 8 R N 2.135 122.648 120.500 0.021 0.000 2.538 8 R HA 0.017 4.367 4.340 0.017 0.000 0.282 8 R C -1.933 174.368 176.300 0.001 0.000 1.009 8 R CA -0.980 55.121 56.100 0.001 0.000 1.063 8 R CB -0.015 30.285 30.300 0.000 0.000 0.945 8 R HN 0.309 nan 8.270 nan 0.000 0.414 9 P HA 0.021 nan 4.420 nan 0.000 0.241 9 P C -0.776 176.520 177.300 -0.007 0.000 1.760 9 P CA 0.270 63.364 63.100 -0.009 0.000 1.081 9 P CB 0.036 31.723 31.700 -0.021 0.000 1.975 10 L N 2.667 123.890 121.223 -0.000 0.000 2.305 10 L HA 0.408 4.758 4.340 0.017 0.000 0.281 10 L C 0.872 177.744 176.870 0.002 0.000 1.085 10 L CA -0.728 54.112 54.840 -0.000 0.000 0.813 10 L CB 1.391 43.451 42.059 0.002 0.000 1.157 10 L HN 0.097 nan 8.230 nan 0.000 0.436 11 V N -0.570 119.344 119.914 0.000 0.000 3.040 11 V HA 0.606 4.736 4.120 0.017 0.000 0.312 11 V C -0.048 176.049 176.094 0.004 0.000 1.115 11 V CA -0.645 61.657 62.300 0.004 0.000 0.998 11 V CB 1.888 33.713 31.823 0.004 0.000 1.042 11 V HN 0.618 nan 8.190 nan 0.000 0.433 12 T N 4.549 119.108 114.554 0.008 0.000 2.817 12 T HA 0.657 5.017 4.350 0.017 0.000 0.293 12 T C 0.014 174.719 174.700 0.008 0.000 0.964 12 T CA 0.111 62.215 62.100 0.006 0.000 1.085 12 T CB 0.435 69.308 68.868 0.007 0.000 0.921 12 T HN 0.918 nan 8.240 nan 0.000 0.502 13 I N 0.303 120.874 120.570 0.002 0.000 2.693 13 I HA 0.746 4.927 4.170 0.017 0.000 0.303 13 I C -0.290 175.826 176.117 -0.002 0.000 1.025 13 I CA -1.415 59.887 61.300 0.003 0.000 1.086 13 I CB 2.006 40.005 38.000 -0.001 0.000 1.268 13 I HN 0.362 nan 8.210 nan 0.000 0.440 14 R N 4.973 125.473 120.500 0.000 0.000 2.387 14 R HA 0.744 5.095 4.340 0.017 0.000 0.314 14 R C -1.587 174.706 176.300 -0.011 0.000 0.958 14 R CA -0.673 55.424 56.100 -0.006 0.000 0.846 14 R CB 1.587 31.886 30.300 -0.002 0.000 1.147 14 R HN 0.901 nan 8.270 nan 0.000 0.447 15 I N 3.425 123.982 120.570 -0.021 0.000 2.534 15 I HA 0.326 4.506 4.170 0.017 0.000 0.286 15 I C 0.235 176.329 176.117 -0.039 0.000 1.094 15 I CA 0.078 61.360 61.300 -0.031 0.000 1.055 15 I CB 1.765 39.739 38.000 -0.042 0.000 1.225 15 I HN 0.890 nan 8.210 nan 0.000 0.435 16 G N 4.752 113.531 108.800 -0.035 0.000 2.305 16 G HA2 -0.146 3.825 3.960 0.017 0.000 0.287 16 G HA3 -0.146 3.825 3.960 0.017 0.000 0.287 16 G C 1.038 175.923 174.900 -0.026 0.000 1.036 16 G CA 0.422 45.502 45.100 -0.034 0.000 0.887 16 G HN 2.068 nan 8.290 nan 0.000 0.505 17 G N -2.116 106.672 108.800 -0.019 0.000 2.168 17 G HA2 -0.272 3.699 3.960 0.017 0.000 0.263 17 G HA3 -0.272 3.699 3.960 0.017 0.000 0.263 17 G C 0.311 175.201 174.900 -0.016 0.000 0.977 17 G CA 1.101 46.192 45.100 -0.015 0.000 0.659 17 G HN 1.097 nan 8.290 nan 0.000 0.533 18 Q N -0.363 119.424 119.800 -0.022 0.000 2.241 18 Q HA 0.613 4.964 4.340 0.017 0.000 0.254 18 Q C 0.336 176.325 176.000 -0.018 0.000 0.917 18 Q CA -0.418 55.372 55.803 -0.022 0.000 0.919 18 Q CB 1.789 30.509 28.738 -0.031 0.000 1.237 18 Q HN 0.420 nan 8.270 nan 0.000 0.434 19 L N 2.576 123.790 121.223 -0.015 0.000 2.275 19 L HA 0.471 4.821 4.340 0.017 0.000 0.288 19 L C 0.076 176.938 176.870 -0.013 0.000 1.046 19 L CA -0.259 54.574 54.840 -0.011 0.000 0.805 19 L CB 0.813 42.867 42.059 -0.007 0.000 1.193 19 L HN 0.342 nan 8.230 nan 0.000 0.426 20 K N 2.155 122.547 120.400 -0.013 0.000 2.443 20 K HA 0.412 4.743 4.320 0.017 0.000 0.251 20 K C -1.106 175.488 176.600 -0.010 0.000 0.972 20 K CA -0.862 55.417 56.287 -0.014 0.000 0.833 20 K CB 2.817 35.305 32.500 -0.020 0.000 1.317 20 K HN 0.432 nan 8.250 nan 0.000 0.441 21 E N 1.083 121.278 120.200 -0.009 0.000 2.227 21 E HA 0.528 4.888 4.350 0.017 0.000 0.282 21 E C -1.508 175.086 176.600 -0.009 0.000 1.015 21 E CA -0.556 55.840 56.400 -0.007 0.000 0.823 21 E CB 1.198 30.895 29.700 -0.005 0.000 1.081 21 E HN 0.612 nan 8.360 nan 0.000 0.396 22 A N 4.067 126.882 122.820 -0.008 0.000 2.539 22 A HA 0.501 4.832 4.320 0.017 0.000 0.296 22 A C -1.737 175.841 177.584 -0.011 0.000 1.073 22 A CA -0.795 51.235 52.037 -0.011 0.000 0.700 22 A CB 1.347 20.340 19.000 -0.012 0.000 1.296 22 A HN 0.585 nan 8.150 nan 0.000 0.405 23 L N 1.908 123.123 121.223 -0.014 0.000 2.264 23 L HA 0.501 4.851 4.340 0.017 0.000 0.289 23 L C -0.588 176.271 176.870 -0.019 0.000 1.044 23 L CA -0.238 54.592 54.840 -0.016 0.000 0.807 23 L CB 0.596 42.644 42.059 -0.018 0.000 1.192 23 L HN 0.591 nan 8.230 nan 0.000 0.425 24 L N 5.111 126.322 121.223 -0.020 0.000 2.456 24 L HA 0.213 4.563 4.340 0.017 0.000 0.277 24 L C -0.332 176.521 176.870 -0.028 0.000 1.124 24 L CA 0.131 54.957 54.840 -0.024 0.000 0.880 24 L CB 0.056 42.100 42.059 -0.026 0.000 1.192 24 L HN 0.598 nan 8.230 nan 0.000 0.463 25 D N 1.992 122.376 120.400 -0.027 0.000 2.408 25 D HA 0.100 4.750 4.640 0.017 0.000 0.261 25 D C 1.151 177.434 176.300 -0.029 0.000 1.190 25 D CA -0.405 53.577 54.000 -0.030 0.000 0.910 25 D CB 1.273 42.056 40.800 -0.028 0.000 1.097 25 D HN 0.563 nan 8.370 nan 0.000 0.522 26 T N -0.520 114.016 114.554 -0.031 0.000 3.007 26 T HA 0.023 4.383 4.350 0.017 0.000 0.270 26 T C 1.740 176.424 174.700 -0.028 0.000 1.107 26 T CA 0.736 62.819 62.100 -0.027 0.000 1.118 26 T CB 0.071 68.922 68.868 -0.028 0.000 0.889 26 T HN 0.283 nan 8.240 nan 0.000 0.506 27 G N 0.717 109.497 108.800 -0.033 0.000 2.985 27 G HA2 0.478 4.448 3.960 0.017 0.000 0.209 27 G HA3 0.478 4.448 3.960 0.017 0.000 0.209 27 G C 0.476 175.356 174.900 -0.034 0.000 1.165 27 G CA 0.029 45.108 45.100 -0.034 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.533 123.335 122.820 -0.031 0.000 2.260 28 A HA 0.517 4.847 4.320 0.017 0.000 0.308 28 A C 0.726 178.297 177.584 -0.022 0.000 1.254 28 A CA -0.461 51.558 52.037 -0.030 0.000 0.874 28 A CB 0.766 19.749 19.000 -0.029 0.000 1.153 28 A HN 0.054 nan 8.150 nan 0.000 0.527 29 D N 0.950 121.338 120.400 -0.020 0.000 2.144 29 D HA -0.049 4.601 4.640 0.017 0.000 0.199 29 D C 0.003 176.299 176.300 -0.006 0.000 0.984 29 D CA 1.586 55.579 54.000 -0.011 0.000 0.834 29 D CB 0.221 41.016 40.800 -0.009 0.000 0.955 29 D HN 0.620 nan 8.370 nan 0.000 0.465 30 D N -0.646 119.750 120.400 -0.008 0.000 2.419 30 D HA 0.247 4.898 4.640 0.017 0.000 0.234 30 D C -0.409 175.890 176.300 -0.003 0.000 1.014 30 D CA -0.338 53.662 54.000 0.000 0.000 0.919 30 D CB 1.762 42.565 40.800 0.005 0.000 1.366 30 D HN -0.264 nan 8.370 nan 0.000 0.490 31 T N 0.685 115.242 114.554 0.006 0.000 2.771 31 T HA 0.426 4.786 4.350 0.017 0.000 0.291 31 T C -0.134 174.570 174.700 0.006 0.000 0.954 31 T CA -0.413 61.689 62.100 0.003 0.000 1.045 31 T CB 0.752 69.624 68.868 0.008 0.000 0.917 31 T HN 0.043 nan 8.240 nan 0.000 0.484 32 V N 5.698 125.610 119.914 -0.003 0.000 2.525 32 V HA 0.495 4.625 4.120 0.017 0.000 0.299 32 V C -0.351 175.736 176.094 -0.012 0.000 1.034 32 V CA -0.882 61.416 62.300 -0.004 0.000 0.863 32 V CB 1.459 33.275 31.823 -0.012 0.000 0.999 32 V HN 0.724 nan 8.190 nan 0.000 0.423 33 L N 2.825 124.040 121.223 -0.015 0.000 2.330 33 L HA 0.614 4.965 4.340 0.017 0.000 0.271 33 L C 0.474 177.325 176.870 -0.031 0.000 1.013 33 L CA -0.839 53.985 54.840 -0.026 0.000 0.816 33 L CB 1.995 44.031 42.059 -0.038 0.000 1.287 33 L HN 0.586 nan 8.230 nan 0.000 0.435 34 E N 0.473 120.653 120.200 -0.032 0.000 2.447 34 E HA -0.028 4.333 4.350 0.017 0.000 0.259 34 E C -0.546 176.027 176.600 -0.044 0.000 1.196 34 E CA -0.213 56.167 56.400 -0.034 0.000 0.995 34 E CB 0.371 30.054 29.700 -0.030 0.000 0.974 34 E HN 0.339 nan 8.360 nan 0.000 0.465 35 E N 1.268 121.441 120.200 -0.044 0.000 2.558 35 E HA 0.006 4.367 4.350 0.017 0.000 0.255 35 E C -0.466 176.097 176.600 -0.061 0.000 0.968 35 E CA 0.821 57.188 56.400 -0.055 0.000 0.939 35 E CB 0.079 29.751 29.700 -0.047 0.000 0.921 35 E HN 0.361 nan 8.360 nan 0.000 0.477 36 M N 1.196 120.747 119.600 -0.083 0.000 2.682 36 M HA 0.467 4.957 4.480 0.017 0.000 0.272 36 M C -1.339 174.889 176.300 -0.120 0.000 1.232 36 M CA -0.918 54.326 55.300 -0.092 0.000 0.849 36 M CB 1.718 34.257 32.600 -0.103 0.000 1.695 36 M HN 0.069 nan 8.290 nan 0.000 0.481 37 N N 0.898 119.534 118.700 -0.106 0.000 2.438 37 N HA 0.737 5.488 4.740 0.017 0.000 0.282 37 N C -1.644 173.758 175.510 -0.180 0.000 1.037 37 N CA -0.389 52.598 53.050 -0.106 0.000 0.942 37 N CB 1.504 39.966 38.487 -0.041 0.000 1.136 37 N HN 0.462 nan 8.380 nan 0.000 0.481 38 L N 2.851 123.899 121.223 -0.291 0.000 2.370 38 L HA 0.647 4.998 4.340 0.017 0.000 0.266 38 L C -2.108 174.714 176.870 -0.081 0.000 1.002 38 L CA -1.892 52.732 54.840 -0.360 0.000 0.818 38 L CB 1.901 43.414 42.059 -0.909 0.000 1.325 38 L HN 0.383 nan 8.230 nan 0.000 0.418 39 P HA 0.513 nan 4.420 nan 0.000 0.277 39 P C -0.152 177.293 177.300 0.241 0.000 1.271 39 P CA -0.022 63.152 63.100 0.123 0.000 0.795 39 P CB 0.778 32.519 31.700 0.068 0.000 1.101 40 G N -2.191 106.743 108.800 0.224 0.000 2.756 40 G HA2 0.298 4.268 3.960 0.017 0.000 0.678 40 G HA3 0.298 4.268 3.960 0.017 0.000 0.678 40 G C -0.322 174.730 174.900 0.254 0.000 1.349 40 G CA -0.337 44.891 45.100 0.213 0.000 0.847 40 G HN 0.660 nan 8.290 nan 0.000 0.548 41 K N 0.203 120.672 120.400 0.115 0.000 2.319 41 K HA 0.645 4.976 4.320 0.017 0.000 0.265 41 K C 0.570 177.166 176.600 -0.006 0.000 1.000 41 K CA 0.957 57.230 56.287 -0.023 0.000 0.943 41 K CB 0.446 32.894 32.500 -0.086 0.000 0.950 41 K HN 1.921 nan 8.250 nan 0.000 0.485 42 W N -2.332 118.827 121.300 -0.236 0.000 3.083 42 W HA 0.708 5.378 4.660 0.018 0.000 0.333 42 W C -0.507 175.864 176.519 -0.246 0.000 1.217 42 W CA -0.809 56.276 57.345 -0.433 0.000 1.170 42 W CB 0.561 29.445 29.460 -0.960 0.000 1.437 42 W HN 0.816 nan 8.180 nan 0.000 0.557 43 K N 1.932 122.392 120.400 0.100 0.000 2.244 43 K HA 0.653 4.984 4.320 0.017 0.000 0.260 43 K C -2.986 173.783 176.600 0.282 0.000 0.951 43 K CA -1.718 54.603 56.287 0.057 0.000 0.826 43 K CB 0.806 33.313 32.500 0.012 0.000 1.108 43 K HN 0.263 nan 8.250 nan 0.000 0.433 44 P HA 0.362 nan 4.420 nan 0.000 0.267 44 P C -0.346 177.040 177.300 0.144 0.000 1.205 44 P CA 0.012 63.286 63.100 0.290 0.000 0.765 44 P CB 0.970 32.808 31.700 0.230 0.000 0.828 45 K N 1.995 122.466 120.400 0.119 0.000 2.495 45 K HA 0.815 5.146 4.320 0.017 0.000 0.268 45 K C -1.021 175.634 176.600 0.092 0.000 1.008 45 K CA -0.690 55.651 56.287 0.089 0.000 0.882 45 K CB 1.453 34.000 32.500 0.078 0.000 1.443 45 K HN 0.469 nan 8.250 nan 0.000 0.447 46 M N 2.169 121.834 119.600 0.109 0.000 2.464 46 M HA 0.664 5.154 4.480 0.017 0.000 0.308 46 M C -0.827 175.594 176.300 0.203 0.000 1.127 46 M CA -1.218 54.181 55.300 0.164 0.000 0.913 46 M CB 1.890 34.599 32.600 0.183 0.000 1.689 46 M HN 0.788 nan 8.290 nan 0.000 0.445 47 I N -0.326 120.349 120.570 0.174 0.000 2.865 47 I HA 0.898 5.078 4.170 0.017 0.000 0.302 47 I C -0.786 175.175 176.117 -0.259 0.000 1.140 47 I CA -0.547 60.779 61.300 0.043 0.000 1.021 47 I CB 1.711 39.702 38.000 -0.015 0.000 1.233 47 I HN 0.692 nan 8.210 nan 0.000 0.427 48 G N 1.969 110.336 108.800 -0.722 0.000 2.400 48 G HA2 0.734 4.704 3.960 0.017 0.000 0.333 48 G HA3 0.734 4.704 3.960 0.017 0.000 0.333 48 G C -0.424 174.142 174.900 -0.557 0.000 1.143 48 G CA -0.273 44.039 45.100 -1.314 0.000 0.914 48 G HN 1.184 nan 8.290 nan 0.000 0.480 49 G N -0.192 108.360 108.800 -0.412 0.000 3.183 49 G HA2 0.426 4.396 3.960 0.017 0.000 0.247 49 G HA3 0.426 4.396 3.960 0.017 0.000 0.247 49 G C 0.718 175.519 174.900 -0.166 0.000 1.211 49 G CA -0.186 44.781 45.100 -0.221 0.000 0.835 49 G HN 0.718 nan 8.290 nan 0.000 0.604 50 L N 0.545 121.706 121.223 -0.103 0.000 2.012 50 L HA 0.149 4.499 4.340 0.017 0.000 0.210 50 L C 2.297 179.136 176.870 -0.052 0.000 1.073 50 L CA 2.898 57.698 54.840 -0.067 0.000 0.748 50 L CB -0.460 41.570 42.059 -0.049 0.000 0.891 50 L HN 0.555 nan 8.230 nan 0.000 0.431 51 G N -1.895 106.875 108.800 -0.050 0.000 3.434 51 G HA2 0.497 4.468 3.960 0.017 0.000 0.258 51 G HA3 0.497 4.468 3.960 0.017 0.000 0.258 51 G C 0.526 175.424 174.900 -0.002 0.000 1.128 51 G CA 0.359 45.447 45.100 -0.020 0.000 0.792 51 G HN 0.874 nan 8.290 nan 0.000 0.539 52 G N -0.478 108.303 108.800 -0.032 0.000 2.396 52 G HA2 0.041 4.012 3.960 0.017 0.000 0.254 52 G HA3 0.041 4.012 3.960 0.017 0.000 0.254 52 G C -0.949 173.912 174.900 -0.066 0.000 1.248 52 G CA -1.079 44.050 45.100 0.050 0.000 1.033 52 G HN 0.219 nan 8.290 nan 0.000 0.502 53 F N 0.929 120.880 119.950 0.001 0.000 2.422 53 F HA 0.771 5.309 4.527 0.018 0.000 0.333 53 F C 1.124 176.925 175.800 0.002 0.000 1.095 53 F CA -0.324 57.677 58.000 0.002 0.000 1.038 53 F CB 1.618 40.620 39.000 0.004 0.000 1.156 53 F HN 0.635 nan 8.300 nan 0.000 0.483 54 I N -0.831 119.817 120.570 0.131 0.000 2.846 54 I HA 0.640 4.820 4.170 0.017 0.000 0.307 54 I C -1.206 174.967 176.117 0.093 0.000 1.053 54 I CA -1.258 60.093 61.300 0.085 0.000 1.050 54 I CB 2.141 40.158 38.000 0.028 0.000 1.239 54 I HN 0.372 nan 8.210 nan 0.000 0.439 55 K N 3.122 123.561 120.400 0.064 0.000 2.172 55 K HA 0.648 4.979 4.320 0.017 0.000 0.276 55 K C -0.668 175.946 176.600 0.024 0.000 1.013 55 K CA -0.626 55.694 56.287 0.055 0.000 0.913 55 K CB 1.877 34.405 32.500 0.048 0.000 1.055 55 K HN 0.584 nan 8.250 nan 0.000 0.461 56 V N -0.481 119.447 119.914 0.025 0.000 3.102 56 V HA 0.586 4.716 4.120 0.017 0.000 0.312 56 V C -0.870 175.205 176.094 -0.031 0.000 1.135 56 V CA -1.350 60.946 62.300 -0.007 0.000 1.022 56 V CB 1.965 33.797 31.823 0.015 0.000 1.056 56 V HN 0.664 nan 8.190 nan 0.000 0.436 57 R N 1.645 122.076 120.500 -0.114 0.000 2.295 57 R HA 0.489 4.840 4.340 0.017 0.000 0.324 57 R C -0.712 175.537 176.300 -0.085 0.000 0.968 57 R CA -0.449 55.516 56.100 -0.225 0.000 0.837 57 R CB 1.902 31.715 30.300 -0.812 0.000 1.133 57 R HN 0.906 nan 8.270 nan 0.000 0.450 58 Q N 3.551 123.340 119.800 -0.020 0.000 2.331 58 Q HA 0.188 4.539 4.340 0.017 0.000 0.257 58 Q C -1.421 174.543 176.000 -0.061 0.000 0.957 58 Q CA -0.411 55.407 55.803 0.026 0.000 0.923 58 Q CB 0.655 29.427 28.738 0.056 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.627 122.987 120.300 0.100 0.000 2.331 59 Y HA 0.321 4.882 4.550 0.017 0.000 0.338 59 Y C -0.171 175.770 175.900 0.069 0.000 0.992 59 Y CA -0.744 57.418 58.100 0.103 0.000 1.121 59 Y CB 1.407 39.909 38.460 0.070 0.000 1.184 59 Y HN 0.579 nan 8.280 nan 0.000 0.469 60 D N 2.827 123.340 120.400 0.188 0.000 2.217 60 D HA 0.165 4.815 4.640 0.017 0.000 0.248 60 D C -0.271 176.095 176.300 0.110 0.000 1.008 60 D CA -0.272 53.800 54.000 0.120 0.000 0.914 60 D CB 1.349 42.196 40.800 0.078 0.000 1.182 60 D HN 0.478 nan 8.370 nan 0.000 0.451 61 Q N 0.202 120.049 119.800 0.078 0.000 2.463 61 Q HA -0.163 4.188 4.340 0.017 0.000 0.299 61 Q C -0.572 175.466 176.000 0.063 0.000 1.353 61 Q CA 0.647 56.487 55.803 0.061 0.000 0.828 61 Q CB -1.225 27.545 28.738 0.054 0.000 1.157 61 Q HN 0.423 nan 8.270 nan 0.000 0.436 62 I N 1.425 122.033 120.570 0.064 0.000 2.331 62 I HA 0.289 4.469 4.170 0.017 0.000 0.292 62 I C -1.893 174.239 176.117 0.026 0.000 0.998 62 I CA -2.437 58.889 61.300 0.044 0.000 1.267 62 I CB 0.946 38.968 38.000 0.036 0.000 1.386 62 I HN -0.132 nan 8.210 nan 0.000 0.476 63 P HA 0.297 nan 4.420 nan 0.000 0.276 63 P C -0.699 176.604 177.300 0.005 0.000 1.235 63 P CA -0.150 62.957 63.100 0.013 0.000 0.772 63 P CB 1.030 32.737 31.700 0.010 0.000 0.871 64 V N 2.596 122.516 119.914 0.010 0.000 2.841 64 V HA 0.387 4.517 4.120 0.017 0.000 0.310 64 V C -0.158 175.947 176.094 0.018 0.000 1.090 64 V CA -0.693 61.611 62.300 0.007 0.000 0.930 64 V CB 2.320 34.146 31.823 0.006 0.000 1.014 64 V HN 0.476 nan 8.190 nan 0.000 0.425 65 E N 3.348 123.558 120.200 0.017 0.000 2.129 65 E HA 0.597 4.957 4.350 0.017 0.000 0.268 65 E C -1.462 175.160 176.600 0.037 0.000 0.900 65 E CA -0.526 55.892 56.400 0.030 0.000 0.755 65 E CB 1.345 31.055 29.700 0.018 0.000 1.117 65 E HN 0.638 nan 8.360 nan 0.000 0.410 66 I N 4.568 125.176 120.570 0.063 0.000 2.390 66 I HA 0.176 4.356 4.170 0.017 0.000 0.283 66 I C -0.064 176.112 176.117 0.097 0.000 1.016 66 I CA -0.756 60.577 61.300 0.055 0.000 1.151 66 I CB 1.157 39.176 38.000 0.032 0.000 1.293 66 I HN 0.741 nan 8.210 nan 0.000 0.458 67 C N 5.241 124.588 119.300 0.078 0.000 4.268 67 C HA -0.173 4.298 4.460 0.017 0.000 0.299 67 C C 1.643 176.731 174.990 0.164 0.000 1.429 67 C CA 0.724 59.806 59.018 0.106 0.000 2.018 67 C CB -2.443 25.357 27.740 0.100 0.000 1.277 67 C HN 1.289 nan 8.230 nan 0.000 0.767 68 G N -1.179 107.677 108.800 0.093 0.000 2.179 68 G HA2 -0.248 3.722 3.960 0.017 0.000 0.260 68 G HA3 -0.248 3.722 3.960 0.017 0.000 0.260 68 G C -0.099 174.776 174.900 -0.042 0.000 0.977 68 G CA 0.577 45.689 45.100 0.019 0.000 0.641 68 G HN 0.883 nan 8.290 nan 0.000 0.533 69 H N 1.134 120.204 119.070 0.001 0.000 2.517 69 H HA 0.567 5.134 4.556 0.018 0.000 0.317 69 H C 0.662 175.990 175.328 0.001 0.000 1.080 69 H CA 0.302 56.351 56.048 0.002 0.000 1.301 69 H CB 1.224 30.987 29.762 0.002 0.000 1.425 69 H HN 0.544 nan 8.280 nan 0.000 0.471 70 K N 3.341 123.787 120.400 0.077 0.000 2.276 70 K HA 0.460 4.791 4.320 0.017 0.000 0.285 70 K C 0.202 176.835 176.600 0.055 0.000 1.062 70 K CA -0.591 55.724 56.287 0.047 0.000 0.918 70 K CB 0.240 32.751 32.500 0.017 0.000 1.055 70 K HN 0.518 nan 8.250 nan 0.000 0.477 71 V N -1.078 118.862 119.914 0.045 0.000 3.019 71 V HA 0.859 4.989 4.120 0.017 0.000 0.317 71 V C -0.311 175.800 176.094 0.028 0.000 1.094 71 V CA -1.113 61.209 62.300 0.036 0.000 1.000 71 V CB 1.596 33.438 31.823 0.033 0.000 1.060 71 V HN 0.706 nan 8.190 nan 0.000 0.443 72 I N 2.488 123.074 120.570 0.027 0.000 2.497 72 I HA 0.838 5.018 4.170 0.017 0.000 0.284 72 I C 0.352 176.488 176.117 0.031 0.000 1.060 72 I CA 0.008 61.324 61.300 0.027 0.000 1.071 72 I CB 1.404 39.420 38.000 0.026 0.000 1.216 72 I HN 1.142 nan 8.210 nan 0.000 0.442 73 G N 3.207 112.028 108.800 0.035 0.000 2.570 73 G HA2 0.388 4.358 3.960 0.017 0.000 0.310 73 G HA3 0.388 4.358 3.960 0.017 0.000 0.310 73 G C -1.269 173.663 174.900 0.053 0.000 1.266 73 G CA -0.416 44.708 45.100 0.040 0.000 0.825 73 G HN 0.252 nan 8.290 nan 0.000 0.483 74 T N 0.393 114.980 114.554 0.054 0.000 2.832 74 T HA 0.521 4.881 4.350 0.017 0.000 0.296 74 T C -0.343 174.401 174.700 0.073 0.000 0.968 74 T CA 0.042 62.187 62.100 0.074 0.000 1.107 74 T CB 1.278 70.183 68.868 0.063 0.000 0.916 74 T HN 0.485 nan 8.240 nan 0.000 0.517 75 V N 5.296 125.275 119.914 0.108 0.000 2.483 75 V HA 0.411 4.541 4.120 0.017 0.000 0.297 75 V C -0.245 175.936 176.094 0.145 0.000 1.027 75 V CA -0.872 61.483 62.300 0.091 0.000 0.855 75 V CB 1.588 33.441 31.823 0.051 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 5.205 126.483 121.223 0.092 0.000 2.289 76 L HA 0.645 4.995 4.340 0.017 0.000 0.285 76 L C -0.510 176.399 176.870 0.066 0.000 1.049 76 L CA -0.708 54.186 54.840 0.090 0.000 0.804 76 L CB 1.693 43.782 42.059 0.049 0.000 1.195 76 L HN 0.322 nan 8.230 nan 0.000 0.428 77 V N 2.405 122.365 119.914 0.077 0.000 2.448 77 V HA 0.918 5.048 4.120 0.017 0.000 0.295 77 V C 0.399 176.479 176.094 -0.022 0.000 1.025 77 V CA -0.125 62.186 62.300 0.018 0.000 0.859 77 V CB 1.302 33.140 31.823 0.025 0.000 0.988 77 V HN 1.019 nan 8.190 nan 0.000 0.431 78 G N 5.527 114.309 108.800 -0.029 0.000 2.341 78 G HA2 0.414 4.385 3.960 0.017 0.000 0.299 78 G HA3 0.414 4.385 3.960 0.017 0.000 0.299 78 G C -3.204 171.681 174.900 -0.026 0.000 1.274 78 G CA -0.550 44.530 45.100 -0.033 0.000 0.853 78 G HN 0.384 nan 8.290 nan 0.000 0.493 79 P HA 0.218 nan 4.420 nan 0.000 0.237 79 P C 0.051 177.342 177.300 -0.016 0.000 1.788 79 P CA 0.345 63.435 63.100 -0.016 0.000 1.061 79 P CB 0.082 31.777 31.700 -0.010 0.000 1.967 80 T N 2.449 116.991 114.554 -0.020 0.000 2.882 80 T HA 0.322 4.683 4.350 0.017 0.000 0.287 80 T C -1.002 173.686 174.700 -0.020 0.000 0.992 80 T CA -2.091 59.996 62.100 -0.022 0.000 1.076 80 T CB 0.653 69.507 68.868 -0.023 0.000 0.961 80 T HN 0.069 nan 8.240 nan 0.000 0.490 81 P HA 0.079 nan 4.420 nan 0.000 0.220 81 P C 0.225 177.514 177.300 -0.017 0.000 1.148 81 P CA 0.537 63.627 63.100 -0.018 0.000 0.803 81 P CB 0.233 31.922 31.700 -0.019 0.000 0.782 82 V N -0.448 119.455 119.914 -0.019 0.000 3.147 82 V HA 0.278 4.408 4.120 0.017 0.000 0.299 82 V C -1.379 174.703 176.094 -0.020 0.000 1.302 82 V CA -1.105 61.184 62.300 -0.018 0.000 1.015 82 V CB 2.168 33.981 31.823 -0.017 0.000 1.086 82 V HN -0.185 nan 8.190 nan 0.000 0.437 83 N N 5.050 123.738 118.700 -0.019 0.000 2.411 83 N HA 0.262 5.012 4.740 0.017 0.000 0.265 83 N C -0.339 175.160 175.510 -0.018 0.000 1.266 83 N CA 0.507 53.546 53.050 -0.019 0.000 0.889 83 N CB 0.267 38.742 38.487 -0.019 0.000 1.069 83 N HN 0.723 nan 8.380 nan 0.000 0.476 84 I N -0.563 119.995 120.570 -0.019 0.000 2.436 84 I HA 0.447 4.628 4.170 0.017 0.000 0.289 84 I C -0.606 175.501 176.117 -0.016 0.000 1.010 84 I CA -0.975 60.314 61.300 -0.019 0.000 1.098 84 I CB 1.540 39.526 38.000 -0.023 0.000 1.266 84 I HN 0.040 nan 8.210 nan 0.000 0.434 85 I N 5.731 126.292 120.570 -0.015 0.000 2.322 85 I HA 0.382 4.562 4.170 0.017 0.000 0.292 85 I C 1.072 177.180 176.117 -0.015 0.000 1.060 85 I CA 0.260 61.552 61.300 -0.013 0.000 1.309 85 I CB 0.488 38.480 38.000 -0.013 0.000 1.415 85 I HN 0.868 nan 8.210 nan 0.000 0.492 86 G N 5.952 114.746 108.800 -0.011 0.000 2.543 86 G HA2 0.331 4.301 3.960 0.017 0.000 0.290 86 G HA3 0.331 4.301 3.960 0.017 0.000 0.290 86 G C 0.904 175.798 174.900 -0.010 0.000 1.310 86 G CA -0.516 44.576 45.100 -0.012 0.000 1.025 86 G HN 0.577 nan 8.290 nan 0.000 0.502 87 R N 0.129 120.624 120.500 -0.009 0.000 2.152 87 R HA -0.118 4.233 4.340 0.017 0.000 0.232 87 R C 2.410 178.709 176.300 -0.002 0.000 1.117 87 R CA 1.271 57.367 56.100 -0.007 0.000 0.981 87 R CB -0.169 30.127 30.300 -0.006 0.000 0.870 87 R HN 0.712 nan 8.270 nan 0.000 0.451 88 N N 1.236 119.938 118.700 0.002 0.000 2.205 88 N HA -0.200 4.550 4.740 0.017 0.000 0.186 88 N C 1.485 177.000 175.510 0.009 0.000 1.015 88 N CA 1.485 54.540 53.050 0.008 0.000 0.862 88 N CB -0.174 38.322 38.487 0.014 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.288 120.938 121.223 0.005 0.000 2.425 89 L HA 0.216 4.567 4.340 0.017 0.000 0.215 89 L C 2.439 179.307 176.870 -0.004 0.000 1.065 89 L CA 0.008 54.850 54.840 0.005 0.000 0.842 89 L CB -0.152 41.910 42.059 0.006 0.000 1.033 89 L HN -0.015 nan 8.230 nan 0.000 0.474 90 L N 0.341 121.557 121.223 -0.011 0.000 2.079 90 L HA -0.202 4.148 4.340 0.017 0.000 0.210 90 L C 2.793 179.650 176.870 -0.022 0.000 1.081 90 L CA 1.983 56.809 54.840 -0.023 0.000 0.752 90 L CB -0.985 41.060 42.059 -0.023 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.395 111.153 114.554 -0.010 0.000 2.788 91 T HA -0.237 4.123 4.350 0.017 0.000 0.268 91 T C 1.762 176.460 174.700 -0.002 0.000 1.044 91 T CA 1.029 63.125 62.100 -0.006 0.000 1.139 91 T CB -0.307 68.562 68.868 0.000 0.000 0.867 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 0.921 120.723 119.800 0.004 0.000 2.224 92 Q HA 0.094 4.444 4.340 0.017 0.000 0.203 92 Q C 2.355 178.368 176.000 0.021 0.000 0.970 92 Q CA 1.248 57.060 55.803 0.015 0.000 0.865 92 Q CB -0.416 28.335 28.738 0.021 0.000 0.922 92 Q HN 0.847 nan 8.270 nan 0.000 0.445 93 I N -3.870 116.697 120.570 -0.006 0.000 3.793 93 I HA 0.323 4.503 4.170 0.017 0.000 0.315 93 I C 0.818 176.889 176.117 -0.078 0.000 1.275 93 I CA 0.555 61.830 61.300 -0.041 0.000 1.214 93 I CB -0.113 37.802 38.000 -0.142 0.000 1.018 93 I HN 0.131 nan 8.210 nan 0.000 0.439 94 G N 1.476 110.255 108.800 -0.035 0.000 2.160 94 G HA2 -0.306 3.665 3.960 0.017 0.000 0.244 94 G HA3 -0.306 3.665 3.960 0.017 0.000 0.244 94 G C 0.216 175.088 174.900 -0.047 0.000 1.022 94 G CA 0.096 45.178 45.100 -0.029 0.000 0.741 94 G HN 0.604 nan 8.290 nan 0.000 0.508 95 C N 1.968 121.234 119.300 -0.056 0.000 2.585 95 C HA 0.796 5.266 4.460 0.017 0.000 0.406 95 C C 1.196 176.169 174.990 -0.028 0.000 1.312 95 C CA 0.762 59.747 59.018 -0.055 0.000 1.924 95 C CB -0.369 27.335 27.740 -0.060 0.000 2.578 95 C HN 1.063 nan 8.230 nan 0.000 0.580 96 T N 4.561 119.102 114.554 -0.021 0.000 2.906 96 T HA 0.621 4.981 4.350 0.017 0.000 0.295 96 T C -0.805 173.900 174.700 0.008 0.000 1.075 96 T CA -0.816 61.281 62.100 -0.004 0.000 1.005 96 T CB 1.014 69.880 68.868 -0.004 0.000 1.136 96 T HN 0.599 nan 8.240 nan 0.000 0.498 97 L N 2.120 123.362 121.223 0.032 0.000 2.307 97 L HA 0.538 4.888 4.340 0.017 0.000 0.282 97 L C 0.180 177.115 176.870 0.108 0.000 1.051 97 L CA -0.779 54.102 54.840 0.069 0.000 0.804 97 L CB 0.860 42.971 42.059 0.088 0.000 1.197 97 L HN 0.673 nan 8.230 nan 0.000 0.431 98 N N 3.582 122.362 118.700 0.133 0.000 2.310 98 N HA 0.635 5.385 4.740 0.017 0.000 0.292 98 N C -1.237 174.414 175.510 0.235 0.000 1.049 98 N CA -0.341 52.769 53.050 0.100 0.000 0.849 98 N CB 2.808 41.312 38.487 0.029 0.000 1.532 98 N HN 0.384 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.538 4.527 0.019 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574