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 2fgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPS 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.581 120.389 119.800 0.014 0.000 2.322 2 Q HA 0.662 5.012 4.340 0.018 0.000 0.265 2 Q C -1.021 174.989 176.000 0.017 0.000 0.985 2 Q CA -0.677 55.133 55.803 0.012 0.000 0.849 2 Q CB 1.069 29.820 28.738 0.021 0.000 1.274 2 Q HN 0.358 nan 8.270 nan 0.000 0.449 3 I N 3.264 123.838 120.570 0.006 0.000 2.389 3 I HA 0.225 4.406 4.170 0.018 0.000 0.288 3 I C 0.403 176.519 176.117 -0.002 0.000 0.999 3 I CA -0.676 60.630 61.300 0.009 0.000 1.129 3 I CB 1.848 39.847 38.000 -0.003 0.000 1.288 3 I HN 0.611 nan 8.210 nan 0.000 0.444 4 T N 5.735 120.303 114.554 0.022 0.000 2.882 4 T HA 0.419 4.780 4.350 0.018 0.000 0.287 4 T C 0.561 175.223 174.700 -0.062 0.000 1.014 4 T CA -0.228 61.869 62.100 -0.005 0.000 1.049 4 T CB 0.825 69.784 68.868 0.151 0.000 1.001 4 T HN 0.535 nan 8.240 nan 0.000 0.525 5 L N 2.363 123.450 121.223 -0.226 0.000 2.857 5 L HA 0.301 4.651 4.340 0.018 0.000 0.249 5 L C 1.332 178.085 176.870 -0.195 0.000 1.172 5 L CA -0.502 54.217 54.840 -0.202 0.000 0.980 5 L CB -0.103 41.817 42.059 -0.232 0.000 1.299 5 L HN 0.778 nan 8.230 nan 0.000 0.535 6 W N 1.005 122.297 121.300 -0.013 0.000 2.325 6 W HA -0.130 4.541 4.660 0.018 0.000 0.299 6 W C 1.255 177.766 176.519 -0.013 0.000 1.215 6 W CA 0.617 57.954 57.345 -0.013 0.000 1.244 6 W CB 0.141 29.596 29.460 -0.009 0.000 1.140 6 W HN -0.057 nan 8.180 nan 0.000 0.523 7 K N 0.105 120.630 120.400 0.208 0.000 2.350 7 K HA 0.355 4.685 4.320 0.018 0.000 0.241 7 K C -0.233 176.399 176.600 0.053 0.000 0.994 7 K CA -1.200 55.155 56.287 0.112 0.000 0.839 7 K CB 1.042 33.602 32.500 0.100 0.000 1.244 7 K HN -0.204 nan 8.250 nan 0.000 0.443 8 R N 2.123 122.643 120.500 0.032 0.000 2.537 8 R HA -0.010 4.341 4.340 0.018 0.000 0.281 8 R C -1.851 174.456 176.300 0.012 0.000 0.988 8 R CA -0.777 55.329 56.100 0.011 0.000 1.077 8 R CB -0.235 30.070 30.300 0.008 0.000 0.932 8 R HN 0.238 nan 8.270 nan 0.000 0.409 9 P HA 0.057 nan 4.420 nan 0.000 0.244 9 P C -0.707 176.593 177.300 0.001 0.000 1.769 9 P CA 0.208 63.308 63.100 0.000 0.000 1.102 9 P CB 0.105 31.797 31.700 -0.013 0.000 1.937 10 L N 3.084 124.312 121.223 0.007 0.000 2.312 10 L HA 0.537 4.887 4.340 0.018 0.000 0.281 10 L C 0.845 177.720 176.870 0.008 0.000 1.070 10 L CA -0.761 54.082 54.840 0.006 0.000 0.805 10 L CB 1.574 43.637 42.059 0.007 0.000 1.174 10 L HN 0.121 nan 8.230 nan 0.000 0.434 11 V N -0.807 119.111 119.914 0.006 0.000 3.159 11 V HA 0.588 4.719 4.120 0.018 0.000 0.308 11 V C -0.194 175.906 176.094 0.010 0.000 1.190 11 V CA -0.665 61.642 62.300 0.010 0.000 1.037 11 V CB 1.977 33.806 31.823 0.011 0.000 1.060 11 V HN 0.631 nan 8.190 nan 0.000 0.437 12 T N 4.309 118.871 114.554 0.013 0.000 2.832 12 T HA 0.667 5.027 4.350 0.018 0.000 0.296 12 T C 0.049 174.758 174.700 0.014 0.000 0.968 12 T CA 0.199 62.306 62.100 0.011 0.000 1.107 12 T CB 0.420 69.295 68.868 0.012 0.000 0.916 12 T HN 0.973 nan 8.240 nan 0.000 0.517 13 I N 0.070 120.645 120.570 0.008 0.000 2.846 13 I HA 0.763 4.943 4.170 0.018 0.000 0.307 13 I C -0.360 175.758 176.117 0.003 0.000 1.053 13 I CA -1.481 59.824 61.300 0.009 0.000 1.050 13 I CB 2.140 40.142 38.000 0.004 0.000 1.239 13 I HN 0.361 nan 8.210 nan 0.000 0.439 14 R N 4.569 125.071 120.500 0.003 0.000 2.437 14 R HA 0.720 5.070 4.340 0.018 0.000 0.310 14 R C -1.667 174.627 176.300 -0.009 0.000 0.955 14 R CA -0.703 55.395 56.100 -0.004 0.000 0.851 14 R CB 1.678 31.976 30.300 -0.002 0.000 1.161 14 R HN 0.867 nan 8.270 nan 0.000 0.446 15 I N 3.353 123.912 120.570 -0.019 0.000 2.610 15 I HA 0.296 4.477 4.170 0.018 0.000 0.289 15 I C 0.192 176.285 176.117 -0.040 0.000 1.163 15 I CA 0.207 61.490 61.300 -0.029 0.000 1.044 15 I CB 1.909 39.888 38.000 -0.035 0.000 1.251 15 I HN 0.912 nan 8.210 nan 0.000 0.424 16 G N 4.846 113.621 108.800 -0.042 0.000 2.198 16 G HA2 -0.216 3.755 3.960 0.018 0.000 0.260 16 G HA3 -0.216 3.755 3.960 0.018 0.000 0.260 16 G C 1.085 175.968 174.900 -0.029 0.000 1.025 16 G CA 0.592 45.666 45.100 -0.042 0.000 0.769 16 G HN 1.996 nan 8.290 nan 0.000 0.507 17 G N -2.578 106.209 108.800 -0.021 0.000 2.284 17 G HA2 0.118 4.089 3.960 0.018 0.000 0.268 17 G HA3 0.118 4.089 3.960 0.018 0.000 0.268 17 G C 0.842 175.733 174.900 -0.016 0.000 0.980 17 G CA 1.964 47.054 45.100 -0.015 0.000 0.631 17 G HN 2.339 nan 8.290 nan 0.000 0.548 18 Q N 0.308 120.095 119.800 -0.022 0.000 2.352 18 Q HA 0.729 5.079 4.340 0.018 0.000 0.260 18 Q C 0.478 176.468 176.000 -0.017 0.000 0.976 18 Q CA 0.172 55.962 55.803 -0.021 0.000 0.881 18 Q CB 0.474 29.195 28.738 -0.027 0.000 1.235 18 Q HN 0.847 nan 8.270 nan 0.000 0.419 19 L N 2.030 123.245 121.223 -0.013 0.000 2.292 19 L HA 0.548 4.899 4.340 0.018 0.000 0.284 19 L C 0.134 176.998 176.870 -0.010 0.000 1.065 19 L CA -0.353 54.482 54.840 -0.009 0.000 0.806 19 L CB 1.360 43.416 42.059 -0.005 0.000 1.175 19 L HN 0.797 nan 8.230 nan 0.000 0.431 20 K N 1.958 122.352 120.400 -0.009 0.000 2.480 20 K HA 0.388 4.718 4.320 0.018 0.000 0.258 20 K C -1.209 175.388 176.600 -0.005 0.000 0.990 20 K CA -0.873 55.408 56.287 -0.010 0.000 0.857 20 K CB 2.774 35.265 32.500 -0.015 0.000 1.384 20 K HN 0.487 nan 8.250 nan 0.000 0.446 21 E N 0.979 121.176 120.200 -0.005 0.000 2.191 21 E HA 0.610 4.970 4.350 0.018 0.000 0.278 21 E C -1.600 174.998 176.600 -0.005 0.000 0.972 21 E CA -0.658 55.740 56.400 -0.003 0.000 0.804 21 E CB 1.439 31.138 29.700 -0.001 0.000 1.110 21 E HN 0.617 nan 8.360 nan 0.000 0.394 22 A N 4.702 127.520 122.820 -0.003 0.000 2.572 22 A HA 0.430 4.760 4.320 0.018 0.000 0.295 22 A C -1.564 176.017 177.584 -0.005 0.000 1.072 22 A CA -0.799 51.235 52.037 -0.005 0.000 0.691 22 A CB 1.441 20.438 19.000 -0.005 0.000 1.291 22 A HN 0.698 nan 8.150 nan 0.000 0.404 23 L N 2.417 123.636 121.223 -0.007 0.000 2.265 23 L HA 0.411 4.761 4.340 0.018 0.000 0.288 23 L C -0.895 175.968 176.870 -0.012 0.000 1.058 23 L CA -0.628 54.206 54.840 -0.009 0.000 0.809 23 L CB 0.724 42.776 42.059 -0.012 0.000 1.179 23 L HN 0.686 nan 8.230 nan 0.000 0.429 24 L N 4.955 126.171 121.223 -0.013 0.000 2.369 24 L HA 0.182 4.532 4.340 0.018 0.000 0.279 24 L C -0.263 176.595 176.870 -0.020 0.000 1.108 24 L CA 0.111 54.940 54.840 -0.017 0.000 0.852 24 L CB 0.351 42.397 42.059 -0.020 0.000 1.169 24 L HN 0.514 nan 8.230 nan 0.000 0.452 25 D N 1.895 122.283 120.400 -0.019 0.000 2.408 25 D HA 0.090 4.740 4.640 0.018 0.000 0.261 25 D C 1.201 177.489 176.300 -0.020 0.000 1.190 25 D CA -0.348 53.639 54.000 -0.021 0.000 0.910 25 D CB 1.282 42.070 40.800 -0.020 0.000 1.097 25 D HN 0.590 nan 8.370 nan 0.000 0.522 26 T N -0.581 113.960 114.554 -0.022 0.000 2.929 26 T HA -0.029 4.332 4.350 0.018 0.000 0.271 26 T C 1.748 176.438 174.700 -0.018 0.000 1.085 26 T CA 0.892 62.982 62.100 -0.017 0.000 1.125 26 T CB 0.002 68.860 68.868 -0.016 0.000 0.874 26 T HN 0.279 nan 8.240 nan 0.000 0.494 27 G N 0.691 109.477 108.800 -0.024 0.000 2.920 27 G HA2 0.480 4.450 3.960 0.018 0.000 0.208 27 G HA3 0.480 4.450 3.960 0.018 0.000 0.208 27 G C 0.440 175.325 174.900 -0.025 0.000 1.159 27 G CA 0.039 45.124 45.100 -0.025 0.000 0.784 27 G HN 0.837 nan 8.290 nan 0.000 0.535 28 A N 0.424 123.231 122.820 -0.021 0.000 2.260 28 A HA 0.530 4.860 4.320 0.018 0.000 0.314 28 A C 0.679 178.256 177.584 -0.011 0.000 1.257 28 A CA -0.491 51.534 52.037 -0.020 0.000 0.871 28 A CB 0.858 19.846 19.000 -0.019 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 0.931 121.326 120.400 -0.008 0.000 2.144 29 D HA -0.053 4.598 4.640 0.018 0.000 0.200 29 D C 0.012 176.316 176.300 0.007 0.000 0.978 29 D CA 1.534 55.534 54.000 0.001 0.000 0.833 29 D CB 0.222 41.026 40.800 0.006 0.000 0.961 29 D HN 0.608 nan 8.370 nan 0.000 0.470 30 D N -0.511 119.893 120.400 0.006 0.000 2.340 30 D HA 0.261 4.912 4.640 0.018 0.000 0.243 30 D C -0.318 175.988 176.300 0.010 0.000 0.988 30 D CA -0.275 53.734 54.000 0.014 0.000 0.959 30 D CB 1.535 42.348 40.800 0.021 0.000 1.226 30 D HN -0.266 nan 8.370 nan 0.000 0.509 31 T N 0.650 115.215 114.554 0.018 0.000 2.743 31 T HA 0.424 4.785 4.350 0.018 0.000 0.292 31 T C -0.182 174.530 174.700 0.019 0.000 0.972 31 T CA -0.484 61.625 62.100 0.015 0.000 0.967 31 T CB 0.748 69.627 68.868 0.018 0.000 0.926 31 T HN 0.022 nan 8.240 nan 0.000 0.459 32 V N 5.685 125.604 119.914 0.008 0.000 2.487 32 V HA 0.510 4.640 4.120 0.018 0.000 0.298 32 V C -0.297 175.797 176.094 -0.001 0.000 1.028 32 V CA -0.883 61.422 62.300 0.008 0.000 0.860 32 V CB 1.572 33.395 31.823 0.000 0.000 0.991 32 V HN 0.731 nan 8.190 nan 0.000 0.427 33 L N 3.175 124.397 121.223 -0.002 0.000 2.334 33 L HA 0.560 4.910 4.340 0.018 0.000 0.276 33 L C 0.476 177.333 176.870 -0.021 0.000 1.014 33 L CA -0.779 54.052 54.840 -0.015 0.000 0.815 33 L CB 1.935 43.978 42.059 -0.027 0.000 1.268 33 L HN 0.631 nan 8.230 nan 0.000 0.428 34 E N 1.120 121.306 120.200 -0.024 0.000 2.508 34 E HA -0.102 4.259 4.350 0.018 0.000 0.266 34 E C -0.264 176.314 176.600 -0.036 0.000 1.010 34 E CA 0.042 56.426 56.400 -0.027 0.000 0.955 34 E CB 0.413 30.099 29.700 -0.024 0.000 0.946 34 E HN 0.344 nan 8.360 nan 0.000 0.454 35 E N 3.221 123.398 120.200 -0.037 0.000 2.694 35 E HA -0.057 4.304 4.350 0.018 0.000 0.250 35 E C -0.782 175.786 176.600 -0.054 0.000 0.963 35 E CA 0.824 57.196 56.400 -0.048 0.000 0.949 35 E CB 0.060 29.734 29.700 -0.043 0.000 0.911 35 E HN 0.417 nan 8.360 nan 0.000 0.500 36 M N 2.269 121.826 119.600 -0.073 0.000 2.520 36 M HA 0.383 4.874 4.480 0.018 0.000 0.280 36 M C -0.729 175.509 176.300 -0.103 0.000 1.232 36 M CA -0.715 54.536 55.300 -0.081 0.000 0.892 36 M CB 1.790 34.336 32.600 -0.089 0.000 1.728 36 M HN 0.287 nan 8.290 nan 0.000 0.475 37 N N 2.167 120.815 118.700 -0.086 0.000 3.324 37 N HA 0.347 5.098 4.740 0.018 0.000 0.302 37 N C -1.202 174.253 175.510 -0.092 0.000 1.360 37 N CA -0.316 52.691 53.050 -0.072 0.000 1.190 37 N CB 0.328 38.794 38.487 -0.035 0.000 1.462 37 N HN 0.646 nan 8.380 nan 0.000 0.532 38 L N 2.585 123.686 121.223 -0.204 0.000 2.499 38 L HA 0.177 4.528 4.340 0.018 0.000 0.273 38 L C -1.508 175.304 176.870 -0.097 0.000 1.195 38 L CA -1.280 53.389 54.840 -0.285 0.000 0.882 38 L CB 0.152 41.770 42.059 -0.735 0.000 1.133 38 L HN 0.280 nan 8.230 nan 0.000 0.483 39 P HA 0.360 nan 4.420 nan 0.000 0.272 39 P C -0.032 177.396 177.300 0.213 0.000 1.230 39 P CA 0.056 63.216 63.100 0.100 0.000 0.788 39 P CB 1.194 32.927 31.700 0.055 0.000 0.949 40 G N -1.659 107.298 108.800 0.263 0.000 2.479 40 G HA2 0.363 4.333 3.960 0.018 0.000 0.686 40 G HA3 0.363 4.333 3.960 0.018 0.000 0.686 40 G C -0.624 174.475 174.900 0.332 0.000 1.295 40 G CA -0.309 44.958 45.100 0.278 0.000 0.922 40 G HN 0.627 nan 8.290 nan 0.000 0.582 41 K N -0.092 120.419 120.400 0.184 0.000 2.258 41 K HA 0.731 5.062 4.320 0.018 0.000 0.264 41 K C 0.439 177.046 176.600 0.013 0.000 1.007 41 K CA 0.803 57.118 56.287 0.045 0.000 0.941 41 K CB 0.570 33.051 32.500 -0.031 0.000 0.966 41 K HN 1.952 nan 8.250 nan 0.000 0.480 42 W N -2.512 118.627 121.300 -0.269 0.000 3.042 42 W HA 0.724 5.392 4.660 0.013 0.000 0.342 42 W C -0.579 175.793 176.519 -0.245 0.000 1.240 42 W CA -0.639 56.427 57.345 -0.465 0.000 1.166 42 W CB 0.487 29.401 29.460 -0.909 0.000 1.469 42 W HN 0.862 nan 8.180 nan 0.000 0.579 43 K N 2.049 122.467 120.400 0.029 0.000 2.324 43 K HA 0.685 5.016 4.320 0.018 0.000 0.253 43 K C -2.892 173.848 176.600 0.235 0.000 0.932 43 K CA -1.642 54.618 56.287 -0.045 0.000 0.799 43 K CB 1.187 33.663 32.500 -0.041 0.000 1.154 43 K HN 0.334 nan 8.250 nan 0.000 0.425 44 P HA 0.316 nan 4.420 nan 0.000 0.271 44 P C -0.967 176.425 177.300 0.153 0.000 1.218 44 P CA -0.140 63.142 63.100 0.304 0.000 0.780 44 P CB 0.861 32.698 31.700 0.228 0.000 0.901 45 K N 1.771 122.258 120.400 0.144 0.000 2.551 45 K HA 0.507 4.838 4.320 0.018 0.000 0.269 45 K C -1.154 175.512 176.600 0.109 0.000 0.949 45 K CA -0.736 55.614 56.287 0.104 0.000 0.849 45 K CB 1.632 34.191 32.500 0.098 0.000 1.411 45 K HN 0.361 nan 8.250 nan 0.000 0.432 46 M N 4.865 124.537 119.600 0.119 0.000 2.311 46 M HA 0.433 4.923 4.480 0.018 0.000 0.325 46 M C -0.378 176.099 176.300 0.295 0.000 1.061 46 M CA -0.805 54.607 55.300 0.187 0.000 0.957 46 M CB 0.982 33.660 32.600 0.129 0.000 1.646 46 M HN 0.572 nan 8.290 nan 0.000 0.434 47 I N -0.466 120.274 120.570 0.283 0.000 2.785 47 I HA 1.034 5.215 4.170 0.018 0.000 0.302 47 I C -0.068 175.966 176.117 -0.139 0.000 1.069 47 I CA -0.770 60.625 61.300 0.158 0.000 1.045 47 I CB 2.343 40.373 38.000 0.049 0.000 1.236 47 I HN 0.631 nan 8.210 nan 0.000 0.429 48 G N 1.141 109.611 108.800 -0.550 0.000 2.498 48 G HA2 0.834 4.805 3.960 0.018 0.000 0.312 48 G HA3 0.834 4.805 3.960 0.018 0.000 0.312 48 G C -0.765 173.826 174.900 -0.516 0.000 1.230 48 G CA -0.497 43.906 45.100 -1.162 0.000 0.968 48 G HN 1.138 nan 8.290 nan 0.000 0.481 49 G N -0.630 107.914 108.800 -0.426 0.000 2.694 49 G HA2 0.417 4.388 3.960 0.018 0.000 0.246 49 G HA3 0.417 4.388 3.960 0.018 0.000 0.246 49 G C -0.987 173.806 174.900 -0.178 0.000 1.205 49 G CA -0.753 44.208 45.100 -0.232 0.000 0.891 49 G HN 0.565 nan 8.290 nan 0.000 0.515 50 I N 2.026 122.531 120.570 -0.108 0.000 2.618 50 I HA 0.335 4.516 4.170 0.018 0.000 0.284 50 I C 1.726 177.804 176.117 -0.064 0.000 1.146 50 I CA 2.121 63.377 61.300 -0.072 0.000 1.425 50 I CB 0.125 38.095 38.000 -0.050 0.000 1.383 50 I HN 1.533 nan 8.210 nan 0.000 0.562 51 G N 4.233 113.008 108.800 -0.042 0.000 2.268 51 G HA2 -0.076 3.895 3.960 0.018 0.000 0.240 51 G HA3 -0.076 3.895 3.960 0.018 0.000 0.240 51 G C 0.557 175.451 174.900 -0.009 0.000 1.010 51 G CA 0.092 45.179 45.100 -0.022 0.000 0.618 51 G HN 1.578 nan 8.290 nan 0.000 0.516 52 G N -1.379 107.393 108.800 -0.045 0.000 2.270 52 G HA2 0.457 4.427 3.960 0.018 0.000 0.268 52 G HA3 0.457 4.427 3.960 0.018 0.000 0.268 52 G C -0.855 173.979 174.900 -0.110 0.000 1.312 52 G CA -0.183 44.925 45.100 0.014 0.000 1.050 52 G HN 0.984 nan 8.290 nan 0.000 0.474 53 F N 0.871 120.824 119.950 0.004 0.000 2.425 53 F HA 0.790 5.327 4.527 0.017 0.000 0.331 53 F C 1.038 176.842 175.800 0.006 0.000 1.085 53 F CA -0.430 57.574 58.000 0.006 0.000 1.028 53 F CB 1.767 40.772 39.000 0.008 0.000 1.177 53 F HN 0.599 nan 8.300 nan 0.000 0.487 54 I N -0.811 119.853 120.570 0.156 0.000 2.740 54 I HA 0.580 4.760 4.170 0.018 0.000 0.303 54 I C -1.272 174.915 176.117 0.117 0.000 1.044 54 I CA -1.196 60.167 61.300 0.105 0.000 1.064 54 I CB 2.145 40.170 38.000 0.042 0.000 1.249 54 I HN 0.413 nan 8.210 nan 0.000 0.433 55 K N 4.151 124.601 120.400 0.082 0.000 2.276 55 K HA 0.584 4.915 4.320 0.018 0.000 0.283 55 K C -0.543 176.080 176.600 0.040 0.000 1.044 55 K CA -0.598 55.731 56.287 0.071 0.000 0.944 55 K CB 1.682 34.218 32.500 0.059 0.000 1.012 55 K HN 0.594 nan 8.250 nan 0.000 0.472 56 V N -0.307 119.634 119.914 0.045 0.000 3.130 56 V HA 0.560 4.691 4.120 0.018 0.000 0.310 56 V C -0.831 175.262 176.094 -0.000 0.000 1.158 56 V CA -1.405 60.900 62.300 0.009 0.000 1.029 56 V CB 1.961 33.804 31.823 0.033 0.000 1.057 56 V HN 0.681 nan 8.190 nan 0.000 0.436 57 R N 1.632 122.081 120.500 -0.086 0.000 2.338 57 R HA 0.498 4.848 4.340 0.018 0.000 0.317 57 R C -0.707 175.594 176.300 0.002 0.000 0.968 57 R CA -0.457 55.553 56.100 -0.152 0.000 0.849 57 R CB 1.889 31.758 30.300 -0.719 0.000 1.128 57 R HN 0.906 nan 8.270 nan 0.000 0.448 58 Q N 3.580 123.418 119.800 0.062 0.000 2.331 58 Q HA 0.207 4.557 4.340 0.018 0.000 0.257 58 Q C -1.453 174.534 176.000 -0.023 0.000 0.957 58 Q CA -0.440 55.407 55.803 0.074 0.000 0.923 58 Q CB 0.721 29.509 28.738 0.083 0.000 1.212 58 Q HN 0.515 nan 8.270 nan 0.000 0.443 59 Y N 2.379 122.750 120.300 0.118 0.000 2.352 59 Y HA 0.327 4.886 4.550 0.015 0.000 0.339 59 Y C -0.180 175.765 175.900 0.074 0.000 0.992 59 Y CA -0.737 57.429 58.100 0.111 0.000 1.100 59 Y CB 1.534 40.041 38.460 0.079 0.000 1.192 59 Y HN 0.607 nan 8.280 nan 0.000 0.458 60 D N 2.107 122.625 120.400 0.197 0.000 2.268 60 D HA 0.147 4.798 4.640 0.018 0.000 0.249 60 D C -0.247 176.120 176.300 0.113 0.000 1.008 60 D CA -0.306 53.769 54.000 0.125 0.000 0.939 60 D CB 1.028 41.877 40.800 0.080 0.000 1.170 60 D HN 0.452 nan 8.370 nan 0.000 0.468 61 Q N 0.187 120.034 119.800 0.079 0.000 2.416 61 Q HA -0.173 4.178 4.340 0.018 0.000 0.319 61 Q C -0.512 175.524 176.000 0.060 0.000 1.318 61 Q CA 0.681 56.520 55.803 0.061 0.000 0.915 61 Q CB -1.087 27.682 28.738 0.051 0.000 1.184 61 Q HN 0.390 nan 8.270 nan 0.000 0.444 62 I N 1.237 121.844 120.570 0.062 0.000 2.342 62 I HA 0.249 4.430 4.170 0.018 0.000 0.291 62 I C -1.837 174.295 176.117 0.024 0.000 1.010 62 I CA -2.431 58.893 61.300 0.039 0.000 1.308 62 I CB 0.779 38.797 38.000 0.030 0.000 1.400 62 I HN -0.117 nan 8.210 nan 0.000 0.488 63 P HA 0.186 nan 4.420 nan 0.000 0.271 63 P C -0.684 176.620 177.300 0.007 0.000 1.216 63 P CA -0.047 63.060 63.100 0.013 0.000 0.771 63 P CB 0.781 32.487 31.700 0.009 0.000 0.864 64 V N 3.125 123.046 119.914 0.012 0.000 2.569 64 V HA 0.274 4.405 4.120 0.018 0.000 0.301 64 V C -0.059 176.047 176.094 0.019 0.000 1.044 64 V CA -0.571 61.735 62.300 0.010 0.000 0.874 64 V CB 1.747 33.577 31.823 0.010 0.000 1.002 64 V HN 0.491 nan 8.190 nan 0.000 0.424 65 E N 4.346 124.557 120.200 0.018 0.000 2.175 65 E HA 0.663 5.024 4.350 0.018 0.000 0.278 65 E C -1.402 175.221 176.600 0.038 0.000 0.969 65 E CA -0.634 55.784 56.400 0.030 0.000 0.796 65 E CB 1.481 31.192 29.700 0.019 0.000 1.104 65 E HN 0.638 nan 8.360 nan 0.000 0.395 66 I N 4.212 124.821 120.570 0.065 0.000 2.411 66 I HA 0.160 4.341 4.170 0.018 0.000 0.284 66 I C -0.191 175.991 176.117 0.108 0.000 1.012 66 I CA -0.675 60.662 61.300 0.062 0.000 1.119 66 I CB 1.330 39.355 38.000 0.041 0.000 1.261 66 I HN 0.721 nan 8.210 nan 0.000 0.448 67 C N 5.368 124.718 119.300 0.084 0.000 3.989 67 C HA -0.162 4.309 4.460 0.018 0.000 0.297 67 C C 1.679 176.763 174.990 0.158 0.000 1.435 67 C CA 0.794 59.877 59.018 0.110 0.000 2.040 67 C CB -2.637 25.176 27.740 0.122 0.000 1.308 67 C HN 1.329 nan 8.230 nan 0.000 0.704 68 G N -1.269 107.581 108.800 0.083 0.000 2.176 68 G HA2 -0.238 3.732 3.960 0.018 0.000 0.253 68 G HA3 -0.238 3.732 3.960 0.018 0.000 0.253 68 G C -0.108 174.743 174.900 -0.081 0.000 0.979 68 G CA 0.477 45.574 45.100 -0.005 0.000 0.641 68 G HN 0.861 nan 8.290 nan 0.000 0.530 69 H N 1.223 120.294 119.070 0.003 0.000 2.552 69 H HA 0.337 4.899 4.556 0.010 0.000 0.311 69 H C 0.298 175.628 175.328 0.003 0.000 1.071 69 H CA -0.277 55.773 56.048 0.003 0.000 1.307 69 H CB 0.887 30.651 29.762 0.004 0.000 1.416 69 H HN 0.248 nan 8.280 nan 0.000 0.464 70 K N 1.935 122.378 120.400 0.071 0.000 2.218 70 K HA 0.563 4.894 4.320 0.018 0.000 0.276 70 K C -0.308 176.324 176.600 0.054 0.000 1.022 70 K CA -0.411 55.904 56.287 0.046 0.000 0.946 70 K CB 1.316 33.827 32.500 0.018 0.000 1.000 70 K HN 0.601 nan 8.250 nan 0.000 0.468 71 A N 2.849 125.694 122.820 0.041 0.000 2.569 71 A HA 0.808 5.139 4.320 0.018 0.000 0.290 71 A C -1.495 176.105 177.584 0.028 0.000 1.136 71 A CA -0.803 51.255 52.037 0.035 0.000 0.710 71 A CB 1.397 20.417 19.000 0.034 0.000 1.303 71 A HN 0.756 nan 8.150 nan 0.000 0.413 72 I N -0.085 120.501 120.570 0.027 0.000 2.685 72 I HA 0.634 4.815 4.170 0.018 0.000 0.289 72 I C -0.144 175.992 176.117 0.031 0.000 1.292 72 I CA 0.464 61.781 61.300 0.027 0.000 1.050 72 I CB 1.709 39.724 38.000 0.026 0.000 1.301 72 I HN 1.351 nan 8.210 nan 0.000 0.425 73 G N 3.946 112.768 108.800 0.036 0.000 2.393 73 G HA2 0.236 4.207 3.960 0.018 0.000 0.264 73 G HA3 0.236 4.207 3.960 0.018 0.000 0.264 73 G C -1.278 173.655 174.900 0.056 0.000 1.221 73 G CA -0.418 44.708 45.100 0.042 0.000 0.912 73 G HN 0.419 nan 8.290 nan 0.000 0.483 74 T N 0.935 115.524 114.554 0.058 0.000 2.832 74 T HA 0.518 4.878 4.350 0.018 0.000 0.296 74 T C 0.256 175.004 174.700 0.079 0.000 0.968 74 T CA 0.274 62.421 62.100 0.078 0.000 1.107 74 T CB 0.924 69.833 68.868 0.069 0.000 0.916 74 T HN 1.499 nan 8.240 nan 0.000 0.517 75 V N 2.595 122.577 119.914 0.112 0.000 2.680 75 V HA 0.731 4.862 4.120 0.018 0.000 0.309 75 V C -0.862 175.320 176.094 0.147 0.000 1.052 75 V CA -1.194 61.164 62.300 0.097 0.000 0.908 75 V CB 1.443 33.300 31.823 0.056 0.000 1.001 75 V HN 0.752 nan 8.190 nan 0.000 0.431 76 L N 4.707 125.991 121.223 0.102 0.000 2.296 76 L HA 0.740 5.091 4.340 0.018 0.000 0.286 76 L C -0.580 176.337 176.870 0.078 0.000 1.023 76 L CA -0.805 54.097 54.840 0.104 0.000 0.812 76 L CB 1.845 43.945 42.059 0.068 0.000 1.223 76 L HN 0.529 nan 8.230 nan 0.000 0.421 77 V N 2.227 122.196 119.914 0.091 0.000 2.448 77 V HA 0.946 5.077 4.120 0.018 0.000 0.295 77 V C 0.410 176.494 176.094 -0.016 0.000 1.025 77 V CA -0.176 62.144 62.300 0.034 0.000 0.859 77 V CB 1.272 33.126 31.823 0.052 0.000 0.988 77 V HN 1.012 nan 8.190 nan 0.000 0.431 78 G N 5.015 113.800 108.800 -0.025 0.000 2.348 78 G HA2 0.424 4.395 3.960 0.018 0.000 0.296 78 G HA3 0.424 4.395 3.960 0.018 0.000 0.296 78 G C -3.098 171.787 174.900 -0.026 0.000 1.258 78 G CA -0.452 44.627 45.100 -0.035 0.000 0.868 78 G HN 0.397 nan 8.290 nan 0.000 0.488 79 P HA 0.256 nan 4.420 nan 0.000 0.225 79 P C 0.049 177.341 177.300 -0.013 0.000 1.768 79 P CA 0.176 63.267 63.100 -0.016 0.000 0.943 79 P CB 0.306 32.000 31.700 -0.010 0.000 1.936 80 S N 2.289 117.980 115.700 -0.015 0.000 2.562 80 S HA 0.354 4.834 4.470 0.018 0.000 0.275 80 S C -1.024 173.567 174.600 -0.015 0.000 1.281 80 S CA -1.566 56.625 58.200 -0.015 0.000 1.045 80 S CB 0.517 63.708 63.200 -0.016 0.000 0.962 80 S HN 0.097 nan 8.310 nan 0.000 0.503 81 P HA 0.097 nan 4.420 nan 0.000 0.233 81 P C -0.374 176.918 177.300 -0.013 0.000 1.167 81 P CA 0.464 63.556 63.100 -0.013 0.000 0.770 81 P CB 0.035 31.727 31.700 -0.012 0.000 0.837 82 V N 0.388 120.294 119.914 -0.014 0.000 2.888 82 V HA 0.256 4.387 4.120 0.018 0.000 0.309 82 V C -0.275 175.810 176.094 -0.014 0.000 1.114 82 V CA -1.052 61.240 62.300 -0.013 0.000 0.940 82 V CB 2.157 33.972 31.823 -0.013 0.000 1.021 82 V HN -0.092 nan 8.190 nan 0.000 0.426 83 N N 4.531 123.223 118.700 -0.013 0.000 2.470 83 N HA 0.437 5.187 4.740 0.018 0.000 0.268 83 N C -0.505 174.998 175.510 -0.011 0.000 1.136 83 N CA -0.000 53.042 53.050 -0.013 0.000 0.961 83 N CB 1.539 40.018 38.487 -0.013 0.000 1.067 83 N HN 0.815 nan 8.380 nan 0.000 0.468 84 I N -0.564 119.999 120.570 -0.011 0.000 2.436 84 I HA 0.455 4.636 4.170 0.018 0.000 0.289 84 I C -0.837 175.276 176.117 -0.007 0.000 1.010 84 I CA -0.921 60.372 61.300 -0.011 0.000 1.098 84 I CB 1.479 39.470 38.000 -0.014 0.000 1.266 84 I HN 0.073 nan 8.210 nan 0.000 0.434 85 I N 6.078 126.644 120.570 -0.007 0.000 2.301 85 I HA 0.460 4.641 4.170 0.018 0.000 0.292 85 I C 0.967 177.080 176.117 -0.006 0.000 1.046 85 I CA 0.063 61.360 61.300 -0.004 0.000 1.282 85 I CB 0.446 38.443 38.000 -0.005 0.000 1.409 85 I HN 0.861 nan 8.210 nan 0.000 0.484 86 G N 5.733 114.532 108.800 -0.002 0.000 2.557 86 G HA2 0.402 4.372 3.960 0.018 0.000 0.302 86 G HA3 0.402 4.372 3.960 0.018 0.000 0.302 86 G C 0.845 175.745 174.900 -0.001 0.000 1.311 86 G CA -0.537 44.561 45.100 -0.003 0.000 1.030 86 G HN 0.548 nan 8.290 nan 0.000 0.509 87 R N 0.067 120.566 120.500 -0.000 0.000 2.120 87 R HA -0.124 4.226 4.340 0.018 0.000 0.234 87 R C 2.452 178.755 176.300 0.005 0.000 1.123 87 R CA 1.370 57.471 56.100 0.001 0.000 0.975 87 R CB -0.147 30.153 30.300 0.001 0.000 0.866 87 R HN 0.708 nan 8.270 nan 0.000 0.446 88 N N 1.236 119.941 118.700 0.010 0.000 2.205 88 N HA -0.203 4.548 4.740 0.018 0.000 0.186 88 N C 1.515 177.033 175.510 0.014 0.000 1.015 88 N CA 1.540 54.599 53.050 0.014 0.000 0.862 88 N CB -0.274 38.225 38.487 0.020 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.321 120.909 121.223 0.012 0.000 2.425 89 L HA 0.216 4.567 4.340 0.018 0.000 0.215 89 L C 2.412 179.285 176.870 0.005 0.000 1.065 89 L CA 0.018 54.866 54.840 0.012 0.000 0.842 89 L CB -0.202 41.865 42.059 0.014 0.000 1.033 89 L HN -0.027 nan 8.230 nan 0.000 0.474 90 L N 0.336 121.557 121.223 -0.003 0.000 2.127 90 L HA -0.179 4.172 4.340 0.018 0.000 0.211 90 L C 2.794 179.656 176.870 -0.013 0.000 1.089 90 L CA 1.865 56.697 54.840 -0.014 0.000 0.757 90 L CB -1.045 41.004 42.059 -0.016 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.434 91 T N -3.535 111.017 114.554 -0.004 0.000 2.867 91 T HA -0.206 4.155 4.350 0.018 0.000 0.268 91 T C 1.751 176.453 174.700 0.003 0.000 1.057 91 T CA 0.887 62.986 62.100 -0.001 0.000 1.136 91 T CB -0.264 68.606 68.868 0.004 0.000 0.874 91 T HN 0.388 nan 8.240 nan 0.000 0.466 92 Q N 0.909 120.714 119.800 0.009 0.000 2.297 92 Q HA 0.146 4.496 4.340 0.018 0.000 0.204 92 Q C 2.171 178.187 176.000 0.027 0.000 0.962 92 Q CA 1.059 56.874 55.803 0.019 0.000 0.879 92 Q CB -0.387 28.365 28.738 0.024 0.000 0.947 92 Q HN 0.847 nan 8.270 nan 0.000 0.462 93 I N -4.638 115.937 120.570 0.009 0.000 3.928 93 I HA 0.412 4.592 4.170 0.018 0.000 0.335 93 I C 0.762 176.848 176.117 -0.051 0.000 1.325 93 I CA 0.309 61.606 61.300 -0.005 0.000 1.107 93 I CB 0.165 38.135 38.000 -0.050 0.000 1.014 93 I HN 0.098 nan 8.210 nan 0.000 0.400 94 G N 1.610 110.395 108.800 -0.025 0.000 2.176 94 G HA2 -0.307 3.663 3.960 0.018 0.000 0.252 94 G HA3 -0.307 3.663 3.960 0.018 0.000 0.252 94 G C 0.227 175.099 174.900 -0.047 0.000 1.024 94 G CA 0.125 45.210 45.100 -0.025 0.000 0.755 94 G HN 0.591 nan 8.290 nan 0.000 0.507 95 C N 2.029 121.296 119.300 -0.054 0.000 2.585 95 C HA 0.738 5.209 4.460 0.018 0.000 0.406 95 C C 1.277 176.249 174.990 -0.029 0.000 1.312 95 C CA 0.729 59.714 59.018 -0.054 0.000 1.924 95 C CB -0.591 27.115 27.740 -0.057 0.000 2.578 95 C HN 0.999 nan 8.230 nan 0.000 0.580 96 T N 4.718 119.258 114.554 -0.024 0.000 2.916 96 T HA 0.636 4.996 4.350 0.018 0.000 0.292 96 T C -0.746 173.957 174.700 0.004 0.000 1.055 96 T CA -0.820 61.275 62.100 -0.009 0.000 1.009 96 T CB 1.048 69.910 68.868 -0.010 0.000 1.118 96 T HN 0.589 nan 8.240 nan 0.000 0.497 97 L N 1.787 123.026 121.223 0.026 0.000 2.325 97 L HA 0.590 4.941 4.340 0.018 0.000 0.279 97 L C -0.449 176.477 176.870 0.093 0.000 1.054 97 L CA -0.820 54.059 54.840 0.066 0.000 0.804 97 L CB 1.200 43.320 42.059 0.101 0.000 1.200 97 L HN 0.749 nan 8.230 nan 0.000 0.436 98 N N 2.789 121.567 118.700 0.130 0.000 2.336 98 N HA 0.719 5.470 4.740 0.018 0.000 0.290 98 N C -1.250 174.400 175.510 0.233 0.000 1.058 98 N CA -0.471 52.634 53.050 0.092 0.000 0.865 98 N CB 2.060 40.563 38.487 0.026 0.000 1.581 98 N HN 0.409 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574