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 2r5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 0.852 120.662 119.800 0.016 0.000 2.307 2 Q HA 0.660 5.001 4.340 0.002 0.000 0.262 2 Q C -1.004 175.008 176.000 0.020 0.000 0.961 2 Q CA -0.669 55.144 55.803 0.017 0.000 0.882 2 Q CB 1.006 29.756 28.738 0.021 0.000 1.264 2 Q HN 0.385 nan 8.270 nan 0.000 0.446 3 I N 3.601 124.178 120.570 0.011 0.000 2.406 3 I HA 0.287 4.458 4.170 0.002 0.000 0.290 3 I C 0.500 176.611 176.117 -0.010 0.000 0.999 3 I CA -0.833 60.474 61.300 0.011 0.000 1.124 3 I CB 1.836 39.838 38.000 0.004 0.000 1.289 3 I HN 0.665 nan 8.210 nan 0.000 0.441 4 T N 3.456 118.012 114.554 0.004 0.000 2.788 4 T HA 0.463 4.814 4.350 0.002 0.000 0.287 4 T C 0.425 175.044 174.700 -0.135 0.000 1.007 4 T CA -0.540 61.516 62.100 -0.073 0.000 1.005 4 T CB 1.245 70.147 68.868 0.056 0.000 1.012 4 T HN 0.507 nan 8.240 nan 0.000 0.530 5 L N -0.047 120.971 121.223 -0.340 0.000 2.965 5 L HA 0.328 4.669 4.340 0.002 0.000 0.254 5 L C 1.165 177.884 176.870 -0.252 0.000 1.220 5 L CA -0.603 54.080 54.840 -0.262 0.000 1.023 5 L CB -0.257 41.641 42.059 -0.268 0.000 1.355 5 L HN 0.771 nan 8.230 nan 0.000 0.545 6 W N 1.790 123.087 121.300 -0.004 0.000 2.363 6 W HA -0.110 4.551 4.660 0.002 0.000 0.296 6 W C 1.362 177.877 176.519 -0.007 0.000 1.212 6 W CA 0.499 57.841 57.345 -0.005 0.000 1.260 6 W CB 0.109 29.567 29.460 -0.003 0.000 1.131 6 W HN 0.120 nan 8.180 nan 0.000 0.530 7 K N -0.158 120.356 120.400 0.190 0.000 2.346 7 K HA 0.541 4.862 4.320 0.002 0.000 0.238 7 K C -0.273 176.355 176.600 0.047 0.000 1.039 7 K CA -1.051 55.299 56.287 0.105 0.000 0.861 7 K CB 0.887 33.446 32.500 0.099 0.000 1.278 7 K HN -0.276 nan 8.250 nan 0.000 0.460 8 R N 1.417 121.934 120.500 0.029 0.000 2.538 8 R HA 0.039 4.380 4.340 0.002 0.000 0.282 8 R C -1.854 174.451 176.300 0.008 0.000 1.009 8 R CA -1.033 55.073 56.100 0.009 0.000 1.063 8 R CB -0.100 30.203 30.300 0.006 0.000 0.945 8 R HN 0.489 nan 8.270 nan 0.000 0.414 9 P HA 0.043 nan 4.420 nan 0.000 0.237 9 P C -0.641 176.658 177.300 -0.001 0.000 1.788 9 P CA 0.238 63.336 63.100 -0.003 0.000 1.061 9 P CB 0.069 31.760 31.700 -0.015 0.000 1.967 10 L N 2.583 123.808 121.223 0.004 0.000 2.375 10 L HA 0.537 4.878 4.340 0.002 0.000 0.271 10 L C 0.919 177.791 176.870 0.003 0.000 1.107 10 L CA -0.765 54.076 54.840 0.002 0.000 0.806 10 L CB 1.407 43.468 42.059 0.003 0.000 1.146 10 L HN 0.104 nan 8.230 nan 0.000 0.447 11 V N -1.258 118.656 119.914 0.000 0.000 3.159 11 V HA 0.566 4.687 4.120 0.002 0.000 0.308 11 V C -0.322 175.771 176.094 -0.002 0.000 1.190 11 V CA -0.752 61.549 62.300 0.001 0.000 1.037 11 V CB 1.885 33.708 31.823 0.000 0.000 1.060 11 V HN 0.650 nan 8.190 nan 0.000 0.437 12 S N 2.456 118.155 115.700 -0.002 0.000 2.537 12 S HA 0.791 5.262 4.470 0.002 0.000 0.275 12 S C -0.144 174.453 174.600 -0.005 0.000 1.272 12 S CA -0.297 57.901 58.200 -0.004 0.000 1.050 12 S CB 0.572 63.770 63.200 -0.003 0.000 0.961 12 S HN 1.078 nan 8.310 nan 0.000 0.496 13 I N -0.134 120.431 120.570 -0.008 0.000 2.828 13 I HA 0.689 4.860 4.170 0.002 0.000 0.302 13 I C -0.899 175.211 176.117 -0.012 0.000 1.101 13 I CA -1.072 60.222 61.300 -0.010 0.000 1.031 13 I CB 2.014 40.008 38.000 -0.011 0.000 1.231 13 I HN 0.360 nan 8.210 nan 0.000 0.427 14 K N 4.001 124.393 120.400 -0.012 0.000 2.307 14 K HA 0.763 5.084 4.320 0.002 0.000 0.263 14 K C -1.813 174.776 176.600 -0.018 0.000 0.973 14 K CA -0.709 55.569 56.287 -0.015 0.000 0.846 14 K CB 2.055 34.549 32.500 -0.011 0.000 1.100 14 K HN 0.648 nan 8.250 nan 0.000 0.438 15 V N 2.870 122.768 119.914 -0.026 0.000 3.000 15 V HA 0.515 4.636 4.120 0.002 0.000 0.300 15 V C -0.073 175.993 176.094 -0.047 0.000 1.251 15 V CA 0.499 62.779 62.300 -0.035 0.000 0.972 15 V CB 1.611 33.411 31.823 -0.038 0.000 1.065 15 V HN 0.980 nan 8.190 nan 0.000 0.431 16 G N 3.981 112.748 108.800 -0.055 0.000 2.305 16 G HA2 0.053 4.014 3.960 0.002 0.000 0.287 16 G HA3 0.053 4.014 3.960 0.002 0.000 0.287 16 G C 1.635 176.507 174.900 -0.046 0.000 1.036 16 G CA 1.291 46.351 45.100 -0.066 0.000 0.887 16 G HN 2.752 nan 8.290 nan 0.000 0.505 17 G N -2.006 106.774 108.800 -0.032 0.000 2.196 17 G HA2 -0.307 3.654 3.960 0.002 0.000 0.268 17 G HA3 -0.307 3.654 3.960 0.002 0.000 0.268 17 G C 0.406 175.292 174.900 -0.023 0.000 0.975 17 G CA 1.546 46.631 45.100 -0.024 0.000 0.648 17 G HN 1.169 nan 8.290 nan 0.000 0.538 18 Q N -0.699 119.083 119.800 -0.029 0.000 2.248 18 Q HA 0.752 5.093 4.340 0.002 0.000 0.263 18 Q C 0.070 176.055 176.000 -0.023 0.000 1.007 18 Q CA -0.856 54.931 55.803 -0.027 0.000 0.877 18 Q CB 1.879 30.597 28.738 -0.033 0.000 1.315 18 Q HN 0.368 nan 8.270 nan 0.000 0.454 19 I N 1.255 121.813 120.570 -0.019 0.000 2.392 19 I HA 0.409 4.581 4.170 0.002 0.000 0.295 19 I C -0.266 175.840 176.117 -0.017 0.000 0.985 19 I CA -0.410 60.880 61.300 -0.016 0.000 1.221 19 I CB 1.185 39.177 38.000 -0.012 0.000 1.366 19 I HN 0.398 nan 8.210 nan 0.000 0.467 20 K N 4.000 124.390 120.400 -0.017 0.000 2.522 20 K HA 0.401 4.722 4.320 0.002 0.000 0.275 20 K C -1.268 175.324 176.600 -0.013 0.000 1.006 20 K CA -0.891 55.386 56.287 -0.017 0.000 0.890 20 K CB 2.706 35.193 32.500 -0.022 0.000 1.475 20 K HN 0.491 nan 8.250 nan 0.000 0.441 21 E N 0.809 121.001 120.200 -0.012 0.000 2.175 21 E HA 0.586 4.937 4.350 0.002 0.000 0.278 21 E C -1.590 175.004 176.600 -0.011 0.000 0.969 21 E CA -0.531 55.864 56.400 -0.009 0.000 0.796 21 E CB 1.439 31.135 29.700 -0.007 0.000 1.104 21 E HN 0.614 nan 8.360 nan 0.000 0.395 22 A N 3.761 126.575 122.820 -0.009 0.000 2.566 22 A HA 0.571 4.892 4.320 0.002 0.000 0.292 22 A C -1.876 175.703 177.584 -0.009 0.000 1.112 22 A CA -0.773 51.258 52.037 -0.010 0.000 0.707 22 A CB 1.382 20.375 19.000 -0.012 0.000 1.302 22 A HN 0.544 nan 8.150 nan 0.000 0.409 23 L N 0.955 122.172 121.223 -0.010 0.000 2.296 23 L HA 0.579 4.920 4.340 0.002 0.000 0.286 23 L C -0.856 176.007 176.870 -0.012 0.000 1.023 23 L CA -0.344 54.490 54.840 -0.011 0.000 0.812 23 L CB 1.024 43.075 42.059 -0.013 0.000 1.223 23 L HN 0.586 nan 8.230 nan 0.000 0.421 24 L N 4.988 126.205 121.223 -0.011 0.000 2.407 24 L HA 0.271 4.612 4.340 0.002 0.000 0.282 24 L C -0.423 176.437 176.870 -0.016 0.000 1.110 24 L CA 0.025 54.858 54.840 -0.012 0.000 0.863 24 L CB 0.162 42.215 42.059 -0.010 0.000 1.207 24 L HN 0.574 nan 8.230 nan 0.000 0.454 25 D N 2.087 122.477 120.400 -0.016 0.000 2.446 25 D HA 0.106 4.747 4.640 0.002 0.000 0.251 25 D C 1.223 177.512 176.300 -0.019 0.000 1.137 25 D CA -0.352 53.636 54.000 -0.021 0.000 0.890 25 D CB 1.487 42.274 40.800 -0.022 0.000 1.071 25 D HN 0.582 nan 8.370 nan 0.000 0.528 26 T N -0.186 114.355 114.554 -0.022 0.000 2.915 26 T HA -0.027 4.324 4.350 0.002 0.000 0.269 26 T C 1.761 176.449 174.700 -0.020 0.000 1.071 26 T CA 0.869 62.958 62.100 -0.018 0.000 1.132 26 T CB -0.019 68.837 68.868 -0.019 0.000 0.878 26 T HN 0.302 nan 8.240 nan 0.000 0.479 27 G N 0.835 109.619 108.800 -0.027 0.000 2.920 27 G HA2 0.464 4.425 3.960 0.002 0.000 0.208 27 G HA3 0.464 4.425 3.960 0.002 0.000 0.208 27 G C 0.478 175.361 174.900 -0.029 0.000 1.159 27 G CA 0.051 45.134 45.100 -0.029 0.000 0.784 27 G HN 0.836 nan 8.290 nan 0.000 0.535 28 A N 0.507 123.312 122.820 -0.025 0.000 2.260 28 A HA 0.512 4.833 4.320 0.002 0.000 0.308 28 A C 0.737 178.312 177.584 -0.015 0.000 1.254 28 A CA -0.486 51.537 52.037 -0.024 0.000 0.874 28 A CB 0.746 19.732 19.000 -0.023 0.000 1.153 28 A HN 0.072 nan 8.150 nan 0.000 0.527 29 D N 1.042 121.434 120.400 -0.014 0.000 2.149 29 D HA -0.048 4.593 4.640 0.002 0.000 0.201 29 D C 0.027 176.328 176.300 0.002 0.000 0.972 29 D CA 1.411 55.408 54.000 -0.004 0.000 0.835 29 D CB 0.247 41.047 40.800 -0.001 0.000 0.966 29 D HN 0.627 nan 8.370 nan 0.000 0.476 30 D N -0.268 120.132 120.400 0.000 0.000 2.392 30 D HA 0.275 4.916 4.640 0.002 0.000 0.246 30 D C -0.277 176.026 176.300 0.005 0.000 1.013 30 D CA -0.276 53.730 54.000 0.009 0.000 0.993 30 D CB 1.451 42.261 40.800 0.016 0.000 1.219 30 D HN -0.267 nan 8.370 nan 0.000 0.538 31 T N 0.487 115.049 114.554 0.013 0.000 2.758 31 T HA 0.430 4.781 4.350 0.002 0.000 0.285 31 T C -0.555 174.152 174.700 0.012 0.000 0.981 31 T CA -0.564 61.541 62.100 0.009 0.000 0.965 31 T CB 1.056 69.931 68.868 0.012 0.000 0.927 31 T HN 0.175 nan 8.240 nan 0.000 0.448 32 V N 6.008 125.923 119.914 0.002 0.000 2.638 32 V HA 0.723 4.844 4.120 0.002 0.000 0.306 32 V C -1.288 174.800 176.094 -0.009 0.000 1.052 32 V CA -0.810 61.491 62.300 0.002 0.000 0.885 32 V CB 1.157 32.979 31.823 -0.001 0.000 0.999 32 V HN 0.860 nan 8.190 nan 0.000 0.424 33 I N 5.562 126.124 120.570 -0.014 0.000 2.646 33 I HA 0.489 4.660 4.170 0.002 0.000 0.299 33 I C 0.363 176.461 176.117 -0.032 0.000 1.036 33 I CA -0.789 60.495 61.300 -0.026 0.000 1.074 33 I CB 2.178 40.156 38.000 -0.038 0.000 1.258 33 I HN 0.835 nan 8.210 nan 0.000 0.430 34 E N 4.431 124.611 120.200 -0.033 0.000 2.428 34 E HA 0.032 4.383 4.350 0.002 0.000 0.257 34 E C -0.606 175.966 176.600 -0.048 0.000 1.197 34 E CA -0.618 55.761 56.400 -0.035 0.000 0.974 34 E CB 0.464 30.145 29.700 -0.030 0.000 0.976 34 E HN 0.313 nan 8.360 nan 0.000 0.463 35 E N 0.691 120.861 120.200 -0.049 0.000 2.820 35 E HA -0.026 4.325 4.350 0.002 0.000 0.251 35 E C -0.297 176.261 176.600 -0.069 0.000 0.944 35 E CA 0.919 57.282 56.400 -0.062 0.000 0.955 35 E CB 0.008 29.677 29.700 -0.052 0.000 0.904 35 E HN 0.465 nan 8.360 nan 0.000 0.513 36 I N 0.537 121.049 120.570 -0.097 0.000 2.841 36 I HA 0.381 4.552 4.170 0.002 0.000 0.298 36 I C -1.301 174.724 176.117 -0.153 0.000 1.304 36 I CA -0.748 60.486 61.300 -0.110 0.000 1.019 36 I CB 1.815 39.746 38.000 -0.115 0.000 1.282 36 I HN 0.424 nan 8.210 nan 0.000 0.432 37 A N 7.865 130.608 122.820 -0.128 0.000 2.347 37 A HA 0.650 4.971 4.320 0.002 0.000 0.287 37 A C -1.071 176.394 177.584 -0.198 0.000 1.199 37 A CA -0.141 51.818 52.037 -0.130 0.000 0.851 37 A CB -0.005 18.954 19.000 -0.067 0.000 1.118 37 A HN 0.619 nan 8.150 nan 0.000 0.525 38 L N 4.877 125.900 121.223 -0.333 0.000 2.365 38 L HA 0.516 4.857 4.340 0.002 0.000 0.273 38 L C -1.960 174.822 176.870 -0.146 0.000 1.000 38 L CA -1.924 52.660 54.840 -0.427 0.000 0.819 38 L CB 2.526 43.950 42.059 -1.059 0.000 1.284 38 L HN 0.593 nan 8.230 nan 0.000 0.418 39 P HA 0.459 nan 4.420 nan 0.000 0.276 39 P C -0.096 177.344 177.300 0.233 0.000 1.244 39 P CA 0.169 63.336 63.100 0.112 0.000 0.801 39 P CB 1.608 33.343 31.700 0.059 0.000 1.006 40 G N 0.139 109.069 108.800 0.217 0.000 2.655 40 G HA2 -0.125 3.836 3.960 0.002 0.000 0.680 40 G HA3 -0.125 3.836 3.960 0.002 0.000 0.680 40 G C -0.818 174.223 174.900 0.235 0.000 1.302 40 G CA -0.593 44.629 45.100 0.204 0.000 0.872 40 G HN 0.847 nan 8.290 nan 0.000 0.540 41 R N -0.297 120.265 120.500 0.105 0.000 2.528 41 R HA 0.661 5.002 4.340 0.002 0.000 0.271 41 R C 0.358 176.613 176.300 -0.075 0.000 1.056 41 R CA -0.373 55.715 56.100 -0.020 0.000 1.117 41 R CB 0.532 30.766 30.300 -0.110 0.000 1.085 41 R HN 0.934 nan 8.270 nan 0.000 0.530 42 W N 1.348 122.466 121.300 -0.304 0.000 2.975 42 W HA 0.524 5.184 4.660 0.001 0.000 0.342 42 W C -1.605 174.756 176.519 -0.264 0.000 1.168 42 W CA -1.122 55.926 57.345 -0.495 0.000 1.141 42 W CB 0.703 29.567 29.460 -0.993 0.000 1.445 42 W HN 0.374 nan 8.180 nan 0.000 0.560 43 K N 2.239 122.681 120.400 0.069 0.000 2.316 43 K HA 0.461 4.782 4.320 0.002 0.000 0.251 43 K C -2.454 174.315 176.600 0.283 0.000 0.934 43 K CA -1.728 54.575 56.287 0.027 0.000 0.802 43 K CB 2.795 35.289 32.500 -0.009 0.000 1.171 43 K HN 0.049 nan 8.250 nan 0.000 0.426 44 P HA 0.180 nan 4.420 nan 0.000 0.278 44 P C -1.320 176.068 177.300 0.147 0.000 1.238 44 P CA -0.338 62.934 63.100 0.287 0.000 0.794 44 P CB 1.156 33.009 31.700 0.256 0.000 0.955 45 K N 1.950 122.426 120.400 0.127 0.000 2.551 45 K HA 0.496 4.817 4.320 0.002 0.000 0.269 45 K C -1.162 175.501 176.600 0.104 0.000 0.949 45 K CA -0.754 55.593 56.287 0.099 0.000 0.849 45 K CB 1.643 34.198 32.500 0.091 0.000 1.411 45 K HN 0.334 nan 8.250 nan 0.000 0.432 46 M N 4.994 124.668 119.600 0.122 0.000 2.227 46 M HA 0.435 4.916 4.480 0.002 0.000 0.335 46 M C -0.308 176.151 176.300 0.264 0.000 1.053 46 M CA -0.720 54.694 55.300 0.190 0.000 0.973 46 M CB 0.832 33.532 32.600 0.167 0.000 1.623 46 M HN 0.561 nan 8.290 nan 0.000 0.434 47 I N -0.353 120.352 120.570 0.224 0.000 2.608 47 I HA 0.900 5.071 4.170 0.002 0.000 0.295 47 I C 0.083 176.080 176.117 -0.200 0.000 1.049 47 I CA -0.895 60.453 61.300 0.081 0.000 1.063 47 I CB 2.171 40.179 38.000 0.013 0.000 1.248 47 I HN 0.650 nan 8.210 nan 0.000 0.424 48 G N 3.084 111.486 108.800 -0.662 0.000 2.343 48 G HA2 0.648 4.609 3.960 0.002 0.000 0.319 48 G HA3 0.648 4.609 3.960 0.002 0.000 0.319 48 G C -0.259 174.297 174.900 -0.574 0.000 1.126 48 G CA -0.522 43.793 45.100 -1.309 0.000 0.889 48 G HN 1.033 nan 8.290 nan 0.000 0.457 49 G N 0.539 109.085 108.800 -0.423 0.000 2.887 49 G HA2 0.461 4.422 3.960 0.002 0.000 0.277 49 G HA3 0.461 4.422 3.960 0.002 0.000 0.277 49 G C 1.209 176.003 174.900 -0.177 0.000 1.346 49 G CA -0.450 44.517 45.100 -0.221 0.000 1.058 49 G HN 0.867 nan 8.290 nan 0.000 0.535 50 I N -2.248 118.258 120.570 -0.106 0.000 2.614 50 I HA 0.120 4.291 4.170 0.002 0.000 0.258 50 I C 1.878 177.964 176.117 -0.052 0.000 1.189 50 I CA 1.338 62.595 61.300 -0.071 0.000 1.462 50 I CB -0.103 37.868 38.000 -0.048 0.000 1.092 50 I HN 0.405 nan 8.210 nan 0.000 0.442 51 G N 0.599 109.367 108.800 -0.052 0.000 3.088 51 G HA2 0.533 4.494 3.960 0.002 0.000 0.217 51 G HA3 0.533 4.494 3.960 0.002 0.000 0.217 51 G C 0.616 175.515 174.900 -0.002 0.000 1.159 51 G CA 0.422 45.509 45.100 -0.022 0.000 0.760 51 G HN 0.816 nan 8.290 nan 0.000 0.550 52 G N -0.965 107.814 108.800 -0.035 0.000 2.315 52 G HA2 0.202 4.163 3.960 0.002 0.000 0.296 52 G HA3 0.202 4.163 3.960 0.002 0.000 0.296 52 G C -1.191 173.688 174.900 -0.035 0.000 1.289 52 G CA -1.159 43.974 45.100 0.054 0.000 0.996 52 G HN 0.127 nan 8.290 nan 0.000 0.487 53 F N 0.668 120.620 119.950 0.003 0.000 2.397 53 F HA 0.782 5.309 4.527 0.001 0.000 0.331 53 F C 1.170 176.973 175.800 0.004 0.000 1.090 53 F CA -0.494 57.509 58.000 0.005 0.000 1.065 53 F CB 1.579 40.583 39.000 0.007 0.000 1.184 53 F HN 0.606 nan 8.300 nan 0.000 0.499 54 I N -0.756 119.910 120.570 0.160 0.000 2.892 54 I HA 0.583 4.754 4.170 0.002 0.000 0.306 54 I C -1.003 175.177 176.117 0.104 0.000 1.078 54 I CA -1.173 60.185 61.300 0.097 0.000 1.032 54 I CB 2.195 40.218 38.000 0.039 0.000 1.229 54 I HN 0.443 nan 8.210 nan 0.000 0.435 55 K N 3.718 124.161 120.400 0.072 0.000 2.172 55 K HA 0.692 5.013 4.320 0.002 0.000 0.276 55 K C -0.873 175.747 176.600 0.034 0.000 1.013 55 K CA -0.594 55.731 56.287 0.064 0.000 0.913 55 K CB 1.605 34.137 32.500 0.054 0.000 1.055 55 K HN 0.679 nan 8.250 nan 0.000 0.461 56 V N 0.443 120.380 119.914 0.038 0.000 3.130 56 V HA 0.609 4.730 4.120 0.002 0.000 0.310 56 V C -1.083 175.008 176.094 -0.005 0.000 1.158 56 V CA -1.268 61.036 62.300 0.006 0.000 1.029 56 V CB 1.843 33.682 31.823 0.028 0.000 1.057 56 V HN 0.758 nan 8.190 nan 0.000 0.436 57 R N 1.601 122.054 120.500 -0.080 0.000 2.294 57 R HA 0.464 4.805 4.340 0.002 0.000 0.319 57 R C -0.644 175.675 176.300 0.032 0.000 0.984 57 R CA -0.436 55.575 56.100 -0.147 0.000 0.861 57 R CB 1.750 31.666 30.300 -0.640 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.628 123.475 119.800 0.079 0.000 2.331 58 Q HA 0.193 4.534 4.340 0.002 0.000 0.257 58 Q C -1.406 174.593 176.000 -0.000 0.000 0.957 58 Q CA -0.388 55.468 55.803 0.088 0.000 0.923 58 Q CB 0.670 29.460 28.738 0.088 0.000 1.212 58 Q HN 0.482 nan 8.270 nan 0.000 0.443 59 Y N 2.054 122.422 120.300 0.114 0.000 2.387 59 Y HA 0.357 4.908 4.550 0.002 0.000 0.336 59 Y C 0.001 175.944 175.900 0.073 0.000 1.067 59 Y CA -0.612 57.555 58.100 0.111 0.000 1.114 59 Y CB 1.511 40.020 38.460 0.081 0.000 1.208 59 Y HN 0.576 nan 8.280 nan 0.000 0.458 60 D N 1.412 121.931 120.400 0.198 0.000 2.340 60 D HA 0.197 4.838 4.640 0.002 0.000 0.243 60 D C -0.528 175.839 176.300 0.112 0.000 0.988 60 D CA -0.378 53.696 54.000 0.123 0.000 0.959 60 D CB 1.361 42.208 40.800 0.078 0.000 1.226 60 D HN 0.446 nan 8.370 nan 0.000 0.509 61 Q N 0.025 119.871 119.800 0.076 0.000 2.463 61 Q HA -0.157 4.184 4.340 0.002 0.000 0.299 61 Q C -0.617 175.419 176.000 0.059 0.000 1.353 61 Q CA 0.666 56.504 55.803 0.059 0.000 0.828 61 Q CB -1.287 27.484 28.738 0.054 0.000 1.157 61 Q HN 0.405 nan 8.270 nan 0.000 0.436 62 I N 0.995 121.600 120.570 0.059 0.000 2.359 62 I HA 0.392 4.563 4.170 0.002 0.000 0.294 62 I C 1.109 177.239 176.117 0.021 0.000 0.987 62 I CA -0.876 60.447 61.300 0.039 0.000 1.225 62 I CB 1.201 39.223 38.000 0.036 0.000 1.366 62 I HN 0.096 nan 8.210 nan 0.000 0.466 63 I N 6.859 127.435 120.570 0.010 0.000 2.428 63 I HA 0.442 4.613 4.170 0.002 0.000 0.296 63 I C 0.090 176.206 176.117 -0.003 0.000 0.985 63 I CA -0.584 60.719 61.300 0.006 0.000 1.260 63 I CB 1.369 39.372 38.000 0.005 0.000 1.389 63 I HN 0.469 nan 8.210 nan 0.000 0.484 64 I N 1.906 122.475 120.570 -0.002 0.000 2.769 64 I HA 0.639 4.811 4.170 0.002 0.000 0.298 64 I C -1.042 175.073 176.117 -0.003 0.000 1.128 64 I CA -0.682 60.615 61.300 -0.006 0.000 1.031 64 I CB 2.344 40.341 38.000 -0.005 0.000 1.235 64 I HN 0.561 nan 8.210 nan 0.000 0.423 65 E N 5.247 125.443 120.200 -0.005 0.000 2.222 65 E HA 0.701 5.052 4.350 0.002 0.000 0.267 65 E C -1.695 174.903 176.600 -0.004 0.000 0.884 65 E CA -0.833 55.565 56.400 -0.003 0.000 0.764 65 E CB 2.494 32.192 29.700 -0.004 0.000 1.169 65 E HN 0.699 nan 8.360 nan 0.000 0.413 66 I N 3.709 124.278 120.570 -0.002 0.000 2.534 66 I HA 0.166 4.337 4.170 0.002 0.000 0.286 66 I C -0.517 175.600 176.117 0.000 0.000 1.094 66 I CA -0.904 60.395 61.300 -0.001 0.000 1.055 66 I CB 1.640 39.639 38.000 -0.001 0.000 1.225 66 I HN 0.740 nan 8.210 nan 0.000 0.435 67 C N 4.764 124.064 119.300 0.000 0.000 4.167 67 C HA -0.136 4.325 4.460 0.002 0.000 0.302 67 C C 1.645 176.636 174.990 0.002 0.000 1.384 67 C CA 0.612 59.631 59.018 0.002 0.000 2.041 67 C CB -2.547 25.195 27.740 0.003 0.000 1.303 67 C HN 1.370 nan 8.230 nan 0.000 0.718 68 G N -0.509 108.292 108.800 0.001 0.000 2.212 68 G HA2 -0.281 3.680 3.960 0.002 0.000 0.266 68 G HA3 -0.281 3.680 3.960 0.002 0.000 0.266 68 G C 0.024 174.925 174.900 0.001 0.000 0.978 68 G CA 0.954 46.055 45.100 0.001 0.000 0.632 68 G HN 0.724 nan 8.290 nan 0.000 0.537 69 K N 0.524 120.924 120.400 0.001 0.000 2.138 69 K HA 0.577 4.898 4.320 0.002 0.000 0.263 69 K C 0.037 176.638 176.600 0.002 0.000 0.965 69 K CA -0.547 55.741 56.287 0.002 0.000 0.868 69 K CB 1.300 33.801 32.500 0.002 0.000 1.083 69 K HN 0.170 nan 8.250 nan 0.000 0.443 70 K N 0.875 121.277 120.400 0.002 0.000 2.208 70 K HA 0.717 5.038 4.320 0.002 0.000 0.247 70 K C -1.108 175.494 176.600 0.004 0.000 0.953 70 K CA -0.877 55.411 56.287 0.002 0.000 0.837 70 K CB 2.056 34.557 32.500 0.003 0.000 1.131 70 K HN 0.622 nan 8.250 nan 0.000 0.431 71 A N 1.967 124.790 122.820 0.005 0.000 2.574 71 A HA 0.668 4.989 4.320 0.002 0.000 0.297 71 A C -1.684 175.906 177.584 0.009 0.000 1.062 71 A CA -0.693 51.348 52.037 0.007 0.000 0.686 71 A CB 1.136 20.140 19.000 0.007 0.000 1.285 71 A HN 0.757 nan 8.150 nan 0.000 0.403 72 I N 0.841 121.418 120.570 0.013 0.000 2.608 72 I HA 0.810 4.981 4.170 0.002 0.000 0.295 72 I C 0.210 176.340 176.117 0.022 0.000 1.049 72 I CA 0.222 61.532 61.300 0.017 0.000 1.063 72 I CB 2.192 40.203 38.000 0.018 0.000 1.248 72 I HN 1.253 nan 8.210 nan 0.000 0.424 73 G N 3.477 112.294 108.800 0.029 0.000 2.325 73 G HA2 0.180 4.141 3.960 0.002 0.000 0.295 73 G HA3 0.180 4.141 3.960 0.002 0.000 0.295 73 G C -1.320 173.610 174.900 0.049 0.000 1.274 73 G CA -0.631 44.490 45.100 0.035 0.000 0.857 73 G HN 0.474 nan 8.290 nan 0.000 0.499 74 T N 0.213 114.799 114.554 0.053 0.000 2.884 74 T HA 0.511 4.862 4.350 0.002 0.000 0.298 74 T C -0.141 174.603 174.700 0.073 0.000 0.998 74 T CA 0.049 62.193 62.100 0.073 0.000 1.124 74 T CB 1.326 70.234 68.868 0.066 0.000 0.931 74 T HN 0.650 nan 8.240 nan 0.000 0.531 75 V N 4.859 124.837 119.914 0.106 0.000 2.531 75 V HA 0.426 4.547 4.120 0.002 0.000 0.301 75 V C -0.273 175.904 176.094 0.139 0.000 1.034 75 V CA -0.885 61.468 62.300 0.088 0.000 0.865 75 V CB 1.674 33.527 31.823 0.050 0.000 0.995 75 V HN 0.704 nan 8.190 nan 0.000 0.424 76 L N 5.056 126.335 121.223 0.094 0.000 2.295 76 L HA 0.680 5.021 4.340 0.002 0.000 0.285 76 L C -0.621 176.293 176.870 0.073 0.000 1.035 76 L CA -0.793 54.107 54.840 0.101 0.000 0.806 76 L CB 1.779 43.875 42.059 0.063 0.000 1.214 76 L HN 0.320 nan 8.230 nan 0.000 0.426 77 V N 2.163 122.130 119.914 0.089 0.000 2.448 77 V HA 0.918 5.040 4.120 0.002 0.000 0.295 77 V C 0.372 176.456 176.094 -0.017 0.000 1.025 77 V CA -0.196 62.119 62.300 0.024 0.000 0.859 77 V CB 1.324 33.164 31.823 0.028 0.000 0.988 77 V HN 1.015 nan 8.190 nan 0.000 0.431 78 G N 5.168 113.952 108.800 -0.027 0.000 2.428 78 G HA2 0.464 4.425 3.960 0.002 0.000 0.304 78 G HA3 0.464 4.425 3.960 0.002 0.000 0.304 78 G C -3.179 171.705 174.900 -0.026 0.000 1.303 78 G CA -0.600 44.481 45.100 -0.032 0.000 0.825 78 G HN 0.401 nan 8.290 nan 0.000 0.484 79 P HA 0.201 nan 4.420 nan 0.000 0.241 79 P C -0.131 177.161 177.300 -0.014 0.000 1.760 79 P CA 0.412 63.502 63.100 -0.016 0.000 1.081 79 P CB 0.103 31.796 31.700 -0.011 0.000 1.975 80 T N 2.907 117.451 114.554 -0.017 0.000 2.795 80 T HA 0.334 4.685 4.350 0.002 0.000 0.282 80 T C -0.903 173.787 174.700 -0.017 0.000 0.980 80 T CA -2.160 59.930 62.100 -0.018 0.000 1.012 80 T CB 0.911 69.767 68.868 -0.019 0.000 0.936 80 T HN 0.105 nan 8.240 nan 0.000 0.457 81 P HA 0.027 nan 4.420 nan 0.000 0.219 81 P C 0.033 177.324 177.300 -0.015 0.000 1.146 81 P CA 0.567 63.658 63.100 -0.015 0.000 0.808 81 P CB 0.279 31.970 31.700 -0.015 0.000 0.779 82 V N 0.096 120.000 119.914 -0.017 0.000 3.049 82 V HA 0.254 4.375 4.120 0.002 0.000 0.309 82 V C -0.378 175.705 176.094 -0.017 0.000 1.148 82 V CA -1.011 61.280 62.300 -0.016 0.000 0.990 82 V CB 2.227 34.041 31.823 -0.015 0.000 1.039 82 V HN -0.091 nan 8.190 nan 0.000 0.430 83 N N 2.792 121.482 118.700 -0.017 0.000 2.488 83 N HA 0.535 5.276 4.740 0.002 0.000 0.274 83 N C -0.873 174.628 175.510 -0.016 0.000 1.111 83 N CA 0.042 53.082 53.050 -0.017 0.000 0.974 83 N CB 1.414 39.890 38.487 -0.018 0.000 1.089 83 N HN 0.515 nan 8.380 nan 0.000 0.465 84 I N 2.950 123.511 120.570 -0.015 0.000 2.418 84 I HA 0.280 4.451 4.170 0.002 0.000 0.287 84 I C -0.395 175.716 176.117 -0.011 0.000 1.008 84 I CA -0.730 60.561 61.300 -0.014 0.000 1.104 84 I CB 1.692 39.681 38.000 -0.017 0.000 1.264 84 I HN 0.160 nan 8.210 nan 0.000 0.438 85 I N 5.681 126.245 120.570 -0.010 0.000 2.297 85 I HA 0.349 4.520 4.170 0.002 0.000 0.291 85 I C 0.899 177.012 176.117 -0.007 0.000 1.033 85 I CA 0.031 61.327 61.300 -0.007 0.000 1.253 85 I CB 0.467 38.464 38.000 -0.006 0.000 1.396 85 I HN 0.603 nan 8.210 nan 0.000 0.476 86 G N 5.754 114.551 108.800 -0.004 0.000 2.537 86 G HA2 0.367 4.328 3.960 0.002 0.000 0.297 86 G HA3 0.367 4.328 3.960 0.002 0.000 0.297 86 G C 0.935 175.834 174.900 -0.001 0.000 1.310 86 G CA -0.522 44.576 45.100 -0.004 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.168 120.667 120.500 -0.001 0.000 2.105 87 R HA -0.148 4.193 4.340 0.002 0.000 0.239 87 R C 2.387 178.690 176.300 0.006 0.000 1.135 87 R CA 1.530 57.631 56.100 0.002 0.000 0.967 87 R CB -0.241 30.060 30.300 0.002 0.000 0.861 87 R HN 0.719 nan 8.270 nan 0.000 0.442 88 N N 0.516 119.221 118.700 0.008 0.000 2.348 88 N HA -0.194 4.547 4.740 0.002 0.000 0.185 88 N C 1.349 176.866 175.510 0.012 0.000 1.019 88 N CA 1.481 54.538 53.050 0.012 0.000 0.880 88 N CB 0.005 38.502 38.487 0.017 0.000 0.965 88 N HN 0.224 nan 8.380 nan 0.000 0.437 89 M N 0.042 119.648 119.600 0.009 0.000 2.657 89 M HA 0.242 4.723 4.480 0.002 0.000 0.262 89 M C 2.263 178.566 176.300 0.005 0.000 1.213 89 M CA 0.110 55.414 55.300 0.008 0.000 1.182 89 M CB -0.543 32.060 32.600 0.007 0.000 1.303 89 M HN 0.032 nan 8.290 nan 0.000 0.501 90 L N 0.593 121.818 121.223 0.004 0.000 2.042 90 L HA -0.220 4.121 4.340 0.002 0.000 0.210 90 L C 2.625 179.497 176.870 0.004 0.000 1.076 90 L CA 1.972 56.813 54.840 0.003 0.000 0.749 90 L CB -1.249 40.810 42.059 0.001 0.000 0.893 90 L HN 0.421 nan 8.230 nan 0.000 0.432 91 T N -3.393 111.164 114.554 0.005 0.000 2.720 91 T HA -0.226 4.125 4.350 0.002 0.000 0.268 91 T C 1.822 176.525 174.700 0.006 0.000 1.037 91 T CA 0.907 63.011 62.100 0.006 0.000 1.144 91 T CB -0.302 68.570 68.868 0.007 0.000 0.864 91 T HN 0.244 nan 8.240 nan 0.000 0.444 92 Q N 1.156 120.960 119.800 0.006 0.000 2.226 92 Q HA 0.157 4.498 4.340 0.002 0.000 0.204 92 Q C 2.297 178.300 176.000 0.005 0.000 0.975 92 Q CA 0.824 56.630 55.803 0.006 0.000 0.866 92 Q CB -0.501 28.241 28.738 0.008 0.000 0.915 92 Q HN 0.586 nan 8.270 nan 0.000 0.440 93 L N -0.826 120.399 121.223 0.004 0.000 2.591 93 L HA 0.171 4.512 4.340 0.002 0.000 0.228 93 L C 1.033 177.905 176.870 0.003 0.000 1.133 93 L CA 0.362 55.204 54.840 0.003 0.000 0.880 93 L CB -0.199 41.861 42.059 0.003 0.000 1.033 93 L HN 0.268 nan 8.230 nan 0.000 0.450 94 G N 0.185 108.987 108.800 0.003 0.000 2.176 94 G HA2 -0.321 3.640 3.960 0.002 0.000 0.252 94 G HA3 -0.321 3.640 3.960 0.002 0.000 0.252 94 G C 0.196 175.098 174.900 0.003 0.000 1.024 94 G CA 0.172 45.274 45.100 0.003 0.000 0.755 94 G HN 0.384 nan 8.290 nan 0.000 0.507 95 C N 2.103 121.405 119.300 0.004 0.000 2.499 95 C HA 0.811 5.272 4.460 0.002 0.000 0.386 95 C C 1.195 176.189 174.990 0.006 0.000 1.293 95 C CA 0.702 59.723 59.018 0.004 0.000 1.884 95 C CB -0.475 27.267 27.740 0.003 0.000 2.509 95 C HN 1.052 nan 8.230 nan 0.000 0.566 96 T N 4.357 118.916 114.554 0.009 0.000 2.907 96 T HA 0.646 4.997 4.350 0.002 0.000 0.290 96 T C -0.950 173.765 174.700 0.025 0.000 1.066 96 T CA -0.894 61.215 62.100 0.015 0.000 1.012 96 T CB 1.334 70.208 68.868 0.011 0.000 1.184 96 T HN 0.504 nan 8.240 nan 0.000 0.522 97 L N 2.019 123.268 121.223 0.044 0.000 2.296 97 L HA 0.646 4.987 4.340 0.002 0.000 0.286 97 L C -1.066 175.879 176.870 0.125 0.000 1.023 97 L CA -0.411 54.476 54.840 0.078 0.000 0.812 97 L CB 0.722 42.834 42.059 0.088 0.000 1.223 97 L HN 0.823 nan 8.230 nan 0.000 0.421 98 N N 4.717 123.500 118.700 0.138 0.000 2.249 98 N HA 0.812 5.553 4.740 0.002 0.000 0.296 98 N C -1.236 174.417 175.510 0.239 0.000 1.051 98 N CA -0.395 52.724 53.050 0.115 0.000 0.815 98 N CB 1.904 40.406 38.487 0.023 0.000 1.487 98 N HN 0.414 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.934 119.950 -0.027 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574