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 2pk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 1.001 120.810 119.800 0.016 0.000 2.325 2 Q HA 0.644 4.993 4.340 0.015 0.000 0.262 2 Q C -1.045 174.961 176.000 0.009 0.000 0.968 2 Q CA -0.609 55.199 55.803 0.008 0.000 0.877 2 Q CB 0.909 29.654 28.738 0.012 0.000 1.253 2 Q HN 0.390 nan 8.270 nan 0.000 0.448 3 I N 4.348 124.915 120.570 -0.004 0.000 2.330 3 I HA 0.256 4.435 4.170 0.015 0.000 0.289 3 I C 0.499 176.597 176.117 -0.032 0.000 1.001 3 I CA -0.773 60.524 61.300 -0.005 0.000 1.193 3 I CB 1.524 39.519 38.000 -0.008 0.000 1.345 3 I HN 0.701 nan 8.210 nan 0.000 0.461 4 T N 3.611 118.148 114.554 -0.028 0.000 2.816 4 T HA 0.452 4.811 4.350 0.015 0.000 0.282 4 T C 0.471 175.084 174.700 -0.144 0.000 0.993 4 T CA -0.550 61.476 62.100 -0.123 0.000 0.994 4 T CB 1.413 70.222 68.868 -0.099 0.000 1.025 4 T HN 0.495 nan 8.240 nan 0.000 0.529 5 L N -0.090 120.949 121.223 -0.308 0.000 3.014 5 L HA 0.326 4.675 4.340 0.015 0.000 0.263 5 L C 1.230 178.015 176.870 -0.142 0.000 1.207 5 L CA -0.583 54.136 54.840 -0.202 0.000 1.017 5 L CB -0.212 41.723 42.059 -0.206 0.000 1.360 5 L HN 0.784 nan 8.230 nan 0.000 0.560 6 W N 1.846 123.139 121.300 -0.011 0.000 2.350 6 W HA -0.131 4.539 4.660 0.015 0.000 0.289 6 W C 1.356 177.869 176.519 -0.011 0.000 1.215 6 W CA 0.434 57.772 57.345 -0.011 0.000 1.236 6 W CB 0.080 29.535 29.460 -0.007 0.000 1.130 6 W HN 0.137 nan 8.180 nan 0.000 0.541 7 K N -0.276 120.244 120.400 0.200 0.000 2.409 7 K HA 0.528 4.857 4.320 0.015 0.000 0.252 7 K C -0.396 176.237 176.600 0.055 0.000 1.036 7 K CA -1.068 55.285 56.287 0.110 0.000 0.871 7 K CB 0.903 33.462 32.500 0.100 0.000 1.374 7 K HN -0.277 nan 8.250 nan 0.000 0.459 8 R N 1.429 121.951 120.500 0.035 0.000 2.502 8 R HA 0.052 4.401 4.340 0.015 0.000 0.292 8 R C -1.907 174.401 176.300 0.013 0.000 0.998 8 R CA -1.085 55.024 56.100 0.015 0.000 1.056 8 R CB -0.096 30.210 30.300 0.011 0.000 0.939 8 R HN 0.447 nan 8.270 nan 0.000 0.411 9 P HA 0.039 nan 4.420 nan 0.000 0.244 9 P C -0.715 176.586 177.300 0.001 0.000 1.769 9 P CA 0.260 63.360 63.100 0.000 0.000 1.102 9 P CB 0.129 31.821 31.700 -0.013 0.000 1.937 10 L N 3.210 124.438 121.223 0.008 0.000 2.312 10 L HA 0.512 4.861 4.340 0.015 0.000 0.281 10 L C 0.864 177.739 176.870 0.009 0.000 1.070 10 L CA -0.838 54.006 54.840 0.007 0.000 0.805 10 L CB 1.590 43.654 42.059 0.008 0.000 1.174 10 L HN 0.119 nan 8.230 nan 0.000 0.434 11 V N -0.874 119.045 119.914 0.007 0.000 3.102 11 V HA 0.606 4.735 4.120 0.015 0.000 0.312 11 V C -0.127 175.973 176.094 0.010 0.000 1.135 11 V CA -0.672 61.635 62.300 0.011 0.000 1.022 11 V CB 1.875 33.706 31.823 0.012 0.000 1.056 11 V HN 0.644 nan 8.190 nan 0.000 0.436 12 T N 4.075 118.637 114.554 0.013 0.000 2.856 12 T HA 0.690 5.049 4.350 0.015 0.000 0.292 12 T C -0.024 174.684 174.700 0.012 0.000 0.980 12 T CA 0.125 62.231 62.100 0.010 0.000 1.091 12 T CB 0.557 69.431 68.868 0.010 0.000 0.936 12 T HN 0.969 nan 8.240 nan 0.000 0.503 13 I N -0.445 120.129 120.570 0.007 0.000 2.785 13 I HA 0.731 4.910 4.170 0.015 0.000 0.302 13 I C -0.665 175.453 176.117 0.002 0.000 1.069 13 I CA -1.250 60.055 61.300 0.007 0.000 1.045 13 I CB 2.201 40.203 38.000 0.004 0.000 1.236 13 I HN 0.338 nan 8.210 nan 0.000 0.429 14 K N 5.548 125.949 120.400 0.003 0.000 2.307 14 K HA 0.669 4.998 4.320 0.015 0.000 0.263 14 K C -1.735 174.860 176.600 -0.009 0.000 0.973 14 K CA -0.693 55.592 56.287 -0.004 0.000 0.846 14 K CB 1.843 34.342 32.500 -0.002 0.000 1.100 14 K HN 0.819 nan 8.250 nan 0.000 0.438 15 I N 2.689 123.248 120.570 -0.018 0.000 2.607 15 I HA 0.305 4.484 4.170 0.015 0.000 0.290 15 I C 0.327 176.419 176.117 -0.042 0.000 1.129 15 I CA -0.023 61.259 61.300 -0.029 0.000 1.042 15 I CB 1.764 39.743 38.000 -0.034 0.000 1.242 15 I HN 0.898 nan 8.210 nan 0.000 0.421 16 G N 4.742 113.513 108.800 -0.048 0.000 2.321 16 G HA2 -0.178 3.791 3.960 0.015 0.000 0.287 16 G HA3 -0.178 3.791 3.960 0.015 0.000 0.287 16 G C 1.018 175.894 174.900 -0.039 0.000 1.018 16 G CA 0.592 45.658 45.100 -0.056 0.000 0.855 16 G HN 2.036 nan 8.290 nan 0.000 0.507 17 G N -2.147 106.636 108.800 -0.028 0.000 2.162 17 G HA2 -0.253 3.716 3.960 0.015 0.000 0.260 17 G HA3 -0.253 3.716 3.960 0.015 0.000 0.260 17 G C 0.170 175.058 174.900 -0.020 0.000 0.976 17 G CA 1.129 46.217 45.100 -0.020 0.000 0.655 17 G HN 1.154 nan 8.290 nan 0.000 0.533 18 Q N -0.701 119.085 119.800 -0.023 0.000 2.342 18 Q HA 0.689 5.038 4.340 0.015 0.000 0.267 18 Q C 0.068 176.057 176.000 -0.017 0.000 1.038 18 Q CA -0.828 54.962 55.803 -0.021 0.000 0.832 18 Q CB 1.916 30.637 28.738 -0.028 0.000 1.323 18 Q HN 0.315 nan 8.270 nan 0.000 0.448 19 L N 2.492 123.708 121.223 -0.013 0.000 2.305 19 L HA 0.456 4.805 4.340 0.015 0.000 0.281 19 L C -0.161 176.703 176.870 -0.010 0.000 1.085 19 L CA -0.000 54.834 54.840 -0.009 0.000 0.813 19 L CB 0.556 42.612 42.059 -0.006 0.000 1.157 19 L HN 0.413 nan 8.230 nan 0.000 0.436 20 K N 2.222 122.617 120.400 -0.009 0.000 2.512 20 K HA 0.369 4.698 4.320 0.015 0.000 0.263 20 K C -1.193 175.404 176.600 -0.005 0.000 0.966 20 K CA -0.875 55.407 56.287 -0.009 0.000 0.851 20 K CB 2.821 35.313 32.500 -0.014 0.000 1.395 20 K HN 0.472 nan 8.250 nan 0.000 0.440 21 E N 1.133 121.330 120.200 -0.004 0.000 2.266 21 E HA 0.578 4.937 4.350 0.015 0.000 0.277 21 E C -1.507 175.091 176.600 -0.003 0.000 1.018 21 E CA -0.539 55.860 56.400 -0.002 0.000 0.840 21 E CB 1.340 31.039 29.700 -0.001 0.000 1.082 21 E HN 0.625 nan 8.360 nan 0.000 0.395 22 A N 3.775 126.594 122.820 -0.002 0.000 2.587 22 A HA 0.502 4.831 4.320 0.015 0.000 0.293 22 A C -1.830 175.752 177.584 -0.003 0.000 1.087 22 A CA -0.787 51.248 52.037 -0.004 0.000 0.692 22 A CB 1.374 20.372 19.000 -0.004 0.000 1.291 22 A HN 0.556 nan 8.150 nan 0.000 0.407 23 L N 1.320 122.539 121.223 -0.006 0.000 2.275 23 L HA 0.574 4.923 4.340 0.015 0.000 0.288 23 L C -0.791 176.073 176.870 -0.010 0.000 1.046 23 L CA -0.290 54.545 54.840 -0.007 0.000 0.805 23 L CB 0.823 42.876 42.059 -0.009 0.000 1.193 23 L HN 0.579 nan 8.230 nan 0.000 0.426 24 L N 5.090 126.306 121.223 -0.012 0.000 2.407 24 L HA 0.264 4.613 4.340 0.015 0.000 0.282 24 L C -0.434 176.424 176.870 -0.019 0.000 1.110 24 L CA -0.021 54.809 54.840 -0.016 0.000 0.863 24 L CB 0.159 42.207 42.059 -0.019 0.000 1.207 24 L HN 0.591 nan 8.230 nan 0.000 0.454 25 D N 2.036 122.425 120.400 -0.018 0.000 2.446 25 D HA 0.094 4.743 4.640 0.015 0.000 0.251 25 D C 1.252 177.541 176.300 -0.019 0.000 1.137 25 D CA -0.399 53.589 54.000 -0.020 0.000 0.890 25 D CB 1.367 42.156 40.800 -0.019 0.000 1.071 25 D HN 0.559 nan 8.370 nan 0.000 0.528 26 T N -0.303 114.239 114.554 -0.021 0.000 3.007 26 T HA 0.001 4.360 4.350 0.015 0.000 0.270 26 T C 1.677 176.367 174.700 -0.017 0.000 1.107 26 T CA 0.733 62.824 62.100 -0.017 0.000 1.118 26 T CB 0.054 68.914 68.868 -0.014 0.000 0.889 26 T HN 0.291 nan 8.240 nan 0.000 0.506 27 G N 0.557 109.344 108.800 -0.022 0.000 2.985 27 G HA2 0.502 4.471 3.960 0.015 0.000 0.209 27 G HA3 0.502 4.471 3.960 0.015 0.000 0.209 27 G C 0.448 175.333 174.900 -0.025 0.000 1.165 27 G CA 0.016 45.101 45.100 -0.024 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.470 123.277 122.820 -0.021 0.000 2.260 28 A HA 0.518 4.847 4.320 0.015 0.000 0.314 28 A C 0.725 178.302 177.584 -0.012 0.000 1.257 28 A CA -0.463 51.562 52.037 -0.020 0.000 0.871 28 A CB 0.790 19.779 19.000 -0.019 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 0.966 121.361 120.400 -0.009 0.000 2.144 29 D HA -0.055 4.594 4.640 0.015 0.000 0.199 29 D C 0.081 176.385 176.300 0.006 0.000 0.984 29 D CA 1.619 55.619 54.000 0.000 0.000 0.834 29 D CB 0.267 41.070 40.800 0.005 0.000 0.955 29 D HN 0.640 nan 8.370 nan 0.000 0.465 30 D N -1.039 119.365 120.400 0.006 0.000 2.533 30 D HA 0.289 4.938 4.640 0.015 0.000 0.247 30 D C -0.428 175.878 176.300 0.011 0.000 1.056 30 D CA -0.388 53.621 54.000 0.015 0.000 1.054 30 D CB 1.481 42.296 40.800 0.024 0.000 1.400 30 D HN -0.283 nan 8.370 nan 0.000 0.533 31 T N 0.478 115.044 114.554 0.019 0.000 2.771 31 T HA 0.525 4.884 4.350 0.015 0.000 0.281 31 T C -0.327 174.385 174.700 0.021 0.000 0.982 31 T CA -0.504 61.606 62.100 0.015 0.000 0.978 31 T CB 1.058 69.936 68.868 0.017 0.000 0.930 31 T HN 0.066 nan 8.240 nan 0.000 0.447 32 V N 5.059 124.979 119.914 0.011 0.000 2.577 32 V HA 0.553 4.682 4.120 0.015 0.000 0.303 32 V C -0.780 175.315 176.094 0.002 0.000 1.042 32 V CA -0.957 61.350 62.300 0.012 0.000 0.872 32 V CB 1.839 33.666 31.823 0.006 0.000 0.998 32 V HN 0.713 nan 8.190 nan 0.000 0.423 33 I N 3.058 123.629 120.570 0.001 0.000 2.569 33 I HA 0.429 4.608 4.170 0.015 0.000 0.296 33 I C 0.608 176.716 176.117 -0.016 0.000 1.028 33 I CA -0.680 60.612 61.300 -0.012 0.000 1.082 33 I CB 2.114 40.102 38.000 -0.021 0.000 1.264 33 I HN 0.921 nan 8.210 nan 0.000 0.429 34 E N 4.566 124.754 120.200 -0.020 0.000 2.461 34 E HA -0.006 4.353 4.350 0.015 0.000 0.263 34 E C -0.543 176.037 176.600 -0.032 0.000 1.143 34 E CA -0.456 55.931 56.400 -0.023 0.000 0.994 34 E CB 0.551 30.238 29.700 -0.021 0.000 0.973 34 E HN 0.325 nan 8.360 nan 0.000 0.457 35 E N 1.497 121.676 120.200 -0.034 0.000 2.558 35 E HA -0.021 4.338 4.350 0.015 0.000 0.255 35 E C 0.143 176.712 176.600 -0.052 0.000 0.968 35 E CA 0.877 57.250 56.400 -0.045 0.000 0.939 35 E CB 0.085 29.760 29.700 -0.042 0.000 0.921 35 E HN 0.507 nan 8.360 nan 0.000 0.477 36 M N -0.717 118.841 119.600 -0.071 0.000 2.833 36 M HA 0.397 4.886 4.480 0.015 0.000 0.270 36 M C -0.866 175.363 176.300 -0.118 0.000 1.209 36 M CA -0.883 54.367 55.300 -0.083 0.000 0.826 36 M CB 1.696 34.244 32.600 -0.087 0.000 1.657 36 M HN -0.038 nan 8.290 nan 0.000 0.492 37 S N 1.398 117.031 115.700 -0.113 0.000 2.537 37 S HA 0.787 5.266 4.470 0.015 0.000 0.275 37 S C -0.744 173.718 174.600 -0.230 0.000 1.272 37 S CA -0.650 57.472 58.200 -0.131 0.000 1.050 37 S CB 0.559 63.720 63.200 -0.066 0.000 0.961 37 S HN 0.488 nan 8.310 nan 0.000 0.496 38 L N 4.074 125.066 121.223 -0.385 0.000 2.388 38 L HA 0.569 4.918 4.340 0.015 0.000 0.264 38 L C -2.143 174.580 176.870 -0.244 0.000 0.998 38 L CA -2.086 52.459 54.840 -0.492 0.000 0.817 38 L CB 2.331 43.758 42.059 -1.052 0.000 1.338 38 L HN 0.445 nan 8.230 nan 0.000 0.414 39 P HA 0.493 nan 4.420 nan 0.000 0.276 39 P C -0.111 177.297 177.300 0.179 0.000 1.244 39 P CA 0.165 63.297 63.100 0.054 0.000 0.801 39 P CB 1.548 33.265 31.700 0.029 0.000 1.006 40 G N 0.973 109.899 108.800 0.209 0.000 2.610 40 G HA2 -0.111 3.858 3.960 0.015 0.000 0.304 40 G HA3 -0.111 3.858 3.960 0.015 0.000 0.304 40 G C -0.801 174.268 174.900 0.282 0.000 1.309 40 G CA -0.898 44.332 45.100 0.217 0.000 0.906 40 G HN 0.715 nan 8.290 nan 0.000 0.521 41 R N -0.261 120.339 120.500 0.167 0.000 2.560 41 R HA 0.618 4.967 4.340 0.015 0.000 0.270 41 R C 0.286 176.614 176.300 0.046 0.000 1.074 41 R CA 0.261 56.388 56.100 0.045 0.000 1.140 41 R CB 0.915 31.187 30.300 -0.046 0.000 1.073 41 R HN 0.829 nan 8.270 nan 0.000 0.527 42 W N 0.230 121.392 121.300 -0.230 0.000 3.062 42 W HA 0.518 5.187 4.660 0.015 0.000 0.336 42 W C -1.551 174.819 176.519 -0.248 0.000 1.224 42 W CA -1.117 55.960 57.345 -0.447 0.000 1.159 42 W CB 0.976 29.824 29.460 -1.019 0.000 1.454 42 W HN 0.550 nan 8.180 nan 0.000 0.569 43 K N 1.241 121.686 120.400 0.075 0.000 2.477 43 K HA 0.615 4.944 4.320 0.015 0.000 0.255 43 K C -2.928 173.839 176.600 0.277 0.000 0.952 43 K CA -1.871 54.428 56.287 0.019 0.000 0.826 43 K CB 2.619 35.083 32.500 -0.059 0.000 1.331 43 K HN -0.002 nan 8.250 nan 0.000 0.437 44 P HA 0.137 nan 4.420 nan 0.000 0.274 44 P C -1.313 176.061 177.300 0.124 0.000 1.231 44 P CA -0.256 62.991 63.100 0.246 0.000 0.790 44 P CB 0.891 32.720 31.700 0.216 0.000 0.951 45 K N 1.734 122.197 120.400 0.105 0.000 2.546 45 K HA 0.468 4.797 4.320 0.015 0.000 0.264 45 K C -1.081 175.576 176.600 0.094 0.000 0.937 45 K CA -0.709 55.629 56.287 0.085 0.000 0.833 45 K CB 1.496 34.044 32.500 0.081 0.000 1.378 45 K HN 0.308 nan 8.250 nan 0.000 0.432 46 M N 5.358 125.024 119.600 0.109 0.000 2.238 46 M HA 0.426 4.915 4.480 0.015 0.000 0.350 46 M C -0.223 176.245 176.300 0.281 0.000 1.138 46 M CA -0.717 54.692 55.300 0.182 0.000 1.040 46 M CB 0.762 33.433 32.600 0.118 0.000 1.639 46 M HN 0.580 nan 8.290 nan 0.000 0.451 47 I N -0.314 120.419 120.570 0.270 0.000 2.608 47 I HA 0.960 5.139 4.170 0.015 0.000 0.295 47 I C -0.145 175.905 176.117 -0.112 0.000 1.049 47 I CA -0.802 60.574 61.300 0.127 0.000 1.063 47 I CB 2.299 40.322 38.000 0.038 0.000 1.248 47 I HN 0.649 nan 8.210 nan 0.000 0.424 48 G N 2.913 111.414 108.800 -0.498 0.000 2.530 48 G HA2 0.721 4.690 3.960 0.015 0.000 0.316 48 G HA3 0.721 4.690 3.960 0.015 0.000 0.316 48 G C -0.626 173.933 174.900 -0.569 0.000 1.298 48 G CA -0.562 43.823 45.100 -1.192 0.000 0.948 48 G HN 1.068 nan 8.290 nan 0.000 0.486 49 G N 0.512 109.057 108.800 -0.424 0.000 3.247 49 G HA2 0.433 4.402 3.960 0.015 0.000 0.226 49 G HA3 0.433 4.402 3.960 0.015 0.000 0.226 49 G C 0.530 175.327 174.900 -0.172 0.000 1.220 49 G CA -0.438 44.529 45.100 -0.223 0.000 0.875 49 G HN 0.550 nan 8.290 nan 0.000 0.606 50 I N 0.843 121.350 120.570 -0.106 0.000 2.614 50 I HA 0.105 4.284 4.170 0.015 0.000 0.258 50 I C 2.219 178.300 176.117 -0.059 0.000 1.189 50 I CA 1.817 63.074 61.300 -0.073 0.000 1.462 50 I CB -0.120 37.850 38.000 -0.051 0.000 1.092 50 I HN 0.432 nan 8.210 nan 0.000 0.442 51 G N -0.997 107.766 108.800 -0.062 0.000 3.126 51 G HA2 0.530 4.499 3.960 0.015 0.000 0.224 51 G HA3 0.530 4.499 3.960 0.015 0.000 0.224 51 G C 0.751 175.642 174.900 -0.016 0.000 1.142 51 G CA 0.390 45.471 45.100 -0.032 0.000 0.759 51 G HN 0.775 nan 8.290 nan 0.000 0.550 52 G N -0.629 108.137 108.800 -0.056 0.000 2.297 52 G HA2 0.092 4.061 3.960 0.015 0.000 0.209 52 G HA3 0.092 4.061 3.960 0.015 0.000 0.209 52 G C -1.064 173.768 174.900 -0.113 0.000 1.267 52 G CA -0.955 44.149 45.100 0.006 0.000 1.127 52 G HN 0.223 nan 8.290 nan 0.000 0.498 53 F N 0.914 120.866 119.950 0.003 0.000 2.507 53 F HA 0.813 5.348 4.527 0.013 0.000 0.327 53 F C 0.973 176.776 175.800 0.004 0.000 1.068 53 F CA -0.407 57.596 58.000 0.005 0.000 0.965 53 F CB 1.845 40.849 39.000 0.006 0.000 1.192 53 F HN 0.639 nan 8.300 nan 0.000 0.476 54 I N -0.681 119.993 120.570 0.173 0.000 2.785 54 I HA 0.565 4.744 4.170 0.015 0.000 0.302 54 I C -1.046 175.141 176.117 0.116 0.000 1.069 54 I CA -1.127 60.239 61.300 0.111 0.000 1.045 54 I CB 2.147 40.177 38.000 0.050 0.000 1.236 54 I HN 0.455 nan 8.210 nan 0.000 0.429 55 K N 4.120 124.568 120.400 0.080 0.000 2.205 55 K HA 0.655 4.984 4.320 0.015 0.000 0.279 55 K C -0.786 175.836 176.600 0.037 0.000 1.027 55 K CA -0.551 55.775 56.287 0.066 0.000 0.932 55 K CB 1.412 33.944 32.500 0.053 0.000 1.032 55 K HN 0.683 nan 8.250 nan 0.000 0.466 56 V N 0.638 120.574 119.914 0.037 0.000 3.160 56 V HA 0.616 4.745 4.120 0.015 0.000 0.310 56 V C -1.015 175.070 176.094 -0.015 0.000 1.181 56 V CA -1.297 61.005 62.300 0.005 0.000 1.047 56 V CB 1.776 33.615 31.823 0.027 0.000 1.068 56 V HN 0.769 nan 8.190 nan 0.000 0.441 57 R N 1.451 121.895 120.500 -0.092 0.000 2.294 57 R HA 0.485 4.834 4.340 0.015 0.000 0.319 57 R C -0.642 175.631 176.300 -0.045 0.000 0.984 57 R CA -0.447 55.549 56.100 -0.174 0.000 0.861 57 R CB 1.732 31.626 30.300 -0.677 0.000 1.104 57 R HN 0.889 nan 8.270 nan 0.000 0.451 58 Q N 3.531 123.337 119.800 0.011 0.000 2.331 58 Q HA 0.188 4.537 4.340 0.015 0.000 0.257 58 Q C -1.428 174.548 176.000 -0.039 0.000 0.957 58 Q CA -0.428 55.400 55.803 0.042 0.000 0.923 58 Q CB 0.669 29.447 28.738 0.067 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.465 122.836 120.300 0.118 0.000 2.341 59 Y HA 0.314 4.866 4.550 0.003 0.000 0.337 59 Y C -0.077 175.869 175.900 0.077 0.000 1.014 59 Y CA -0.747 57.423 58.100 0.116 0.000 1.111 59 Y CB 1.380 39.892 38.460 0.087 0.000 1.194 59 Y HN 0.576 nan 8.280 nan 0.000 0.462 60 D N 2.063 122.583 120.400 0.200 0.000 2.268 60 D HA 0.191 4.840 4.640 0.015 0.000 0.249 60 D C -0.412 175.957 176.300 0.116 0.000 1.008 60 D CA -0.429 53.647 54.000 0.127 0.000 0.939 60 D CB 1.232 42.081 40.800 0.082 0.000 1.170 60 D HN 0.581 nan 8.370 nan 0.000 0.468 61 Q N -0.149 119.700 119.800 0.080 0.000 2.452 61 Q HA -0.162 4.187 4.340 0.015 0.000 0.318 61 Q C -0.649 175.388 176.000 0.062 0.000 1.386 61 Q CA 0.381 56.221 55.803 0.062 0.000 0.872 61 Q CB -0.871 27.900 28.738 0.055 0.000 1.151 61 Q HN 0.345 nan 8.270 nan 0.000 0.417 62 I N 1.190 121.796 120.570 0.060 0.000 2.359 62 I HA 0.374 4.553 4.170 0.015 0.000 0.294 62 I C 0.770 176.901 176.117 0.024 0.000 0.987 62 I CA -0.709 60.614 61.300 0.038 0.000 1.225 62 I CB 1.294 39.314 38.000 0.032 0.000 1.366 62 I HN 0.182 nan 8.210 nan 0.000 0.466 63 I N 6.831 127.409 120.570 0.014 0.000 2.428 63 I HA 0.359 4.538 4.170 0.015 0.000 0.289 63 I C 0.148 176.268 176.117 0.006 0.000 1.019 63 I CA -0.080 61.228 61.300 0.013 0.000 1.351 63 I CB 0.936 38.943 38.000 0.011 0.000 1.412 63 I HN 0.312 nan 8.210 nan 0.000 0.513 64 I N 5.078 125.655 120.570 0.012 0.000 2.828 64 I HA 0.368 4.547 4.170 0.015 0.000 0.302 64 I C -0.447 175.681 176.117 0.020 0.000 1.101 64 I CA -0.731 60.574 61.300 0.010 0.000 1.031 64 I CB 2.416 40.421 38.000 0.009 0.000 1.231 64 I HN 0.564 nan 8.210 nan 0.000 0.427 65 E N 5.175 125.386 120.200 0.019 0.000 2.158 65 E HA 0.604 4.963 4.350 0.015 0.000 0.271 65 E C -1.497 175.125 176.600 0.038 0.000 0.911 65 E CA -0.548 55.870 56.400 0.031 0.000 0.767 65 E CB 1.603 31.314 29.700 0.019 0.000 1.120 65 E HN 0.423 nan 8.360 nan 0.000 0.405 66 I N 4.388 124.997 120.570 0.064 0.000 2.448 66 I HA 0.192 4.371 4.170 0.015 0.000 0.281 66 I C -0.316 175.866 176.117 0.108 0.000 1.027 66 I CA -0.792 60.544 61.300 0.060 0.000 1.111 66 I CB 1.459 39.480 38.000 0.035 0.000 1.236 66 I HN 0.733 nan 8.210 nan 0.000 0.452 67 C N 5.355 124.707 119.300 0.087 0.000 4.235 67 C HA -0.164 4.305 4.460 0.015 0.000 0.301 67 C C 1.669 176.753 174.990 0.157 0.000 1.409 67 C CA 0.909 59.998 59.018 0.117 0.000 2.024 67 C CB -2.325 25.494 27.740 0.131 0.000 1.286 67 C HN 1.313 nan 8.230 nan 0.000 0.746 68 G N -1.267 107.578 108.800 0.074 0.000 2.225 68 G HA2 -0.253 3.716 3.960 0.015 0.000 0.254 68 G HA3 -0.253 3.716 3.960 0.015 0.000 0.254 68 G C -0.293 174.553 174.900 -0.089 0.000 0.988 68 G CA 0.676 45.765 45.100 -0.020 0.000 0.625 68 G HN 0.868 nan 8.290 nan 0.000 0.527 69 H N 1.123 120.194 119.070 0.001 0.000 2.552 69 H HA 0.574 5.138 4.556 0.014 0.000 0.311 69 H C 0.463 175.792 175.328 0.001 0.000 1.071 69 H CA -0.244 55.805 56.048 0.002 0.000 1.307 69 H CB 0.961 30.724 29.762 0.002 0.000 1.416 69 H HN 0.209 nan 8.280 nan 0.000 0.464 70 K N 2.086 122.537 120.400 0.085 0.000 2.218 70 K HA 0.672 5.001 4.320 0.015 0.000 0.276 70 K C -0.489 176.149 176.600 0.063 0.000 1.022 70 K CA -0.477 55.843 56.287 0.056 0.000 0.946 70 K CB 1.137 33.653 32.500 0.026 0.000 1.000 70 K HN 0.675 nan 8.250 nan 0.000 0.468 71 A N 2.961 125.809 122.820 0.046 0.000 2.587 71 A HA 0.680 5.009 4.320 0.015 0.000 0.293 71 A C -1.589 176.012 177.584 0.029 0.000 1.087 71 A CA -0.759 51.300 52.037 0.037 0.000 0.692 71 A CB 1.202 20.222 19.000 0.034 0.000 1.291 71 A HN 0.748 nan 8.150 nan 0.000 0.407 72 I N 0.270 120.856 120.570 0.027 0.000 2.608 72 I HA 0.790 4.969 4.170 0.015 0.000 0.295 72 I C 0.135 176.269 176.117 0.029 0.000 1.049 72 I CA 0.192 61.508 61.300 0.027 0.000 1.063 72 I CB 2.205 40.221 38.000 0.026 0.000 1.248 72 I HN 1.261 nan 8.210 nan 0.000 0.424 73 G N 3.406 112.227 108.800 0.035 0.000 2.321 73 G HA2 0.209 4.178 3.960 0.015 0.000 0.296 73 G HA3 0.209 4.178 3.960 0.015 0.000 0.296 73 G C -1.358 173.574 174.900 0.053 0.000 1.287 73 G CA -0.617 44.507 45.100 0.039 0.000 0.846 73 G HN 0.467 nan 8.290 nan 0.000 0.508 74 T N 0.184 114.772 114.554 0.057 0.000 2.884 74 T HA 0.515 4.874 4.350 0.015 0.000 0.298 74 T C -0.160 174.588 174.700 0.080 0.000 0.998 74 T CA 0.080 62.227 62.100 0.078 0.000 1.124 74 T CB 1.230 70.140 68.868 0.069 0.000 0.931 74 T HN 0.615 nan 8.240 nan 0.000 0.531 75 V N 5.035 125.018 119.914 0.114 0.000 2.588 75 V HA 0.445 4.574 4.120 0.015 0.000 0.304 75 V C -0.220 175.968 176.094 0.156 0.000 1.042 75 V CA -0.889 61.471 62.300 0.100 0.000 0.877 75 V CB 1.702 33.562 31.823 0.062 0.000 0.996 75 V HN 0.700 nan 8.190 nan 0.000 0.425 76 L N 4.794 126.082 121.223 0.108 0.000 2.343 76 L HA 0.751 5.101 4.340 0.015 0.000 0.275 76 L C -0.687 176.238 176.870 0.091 0.000 1.056 76 L CA -0.824 54.083 54.840 0.111 0.000 0.804 76 L CB 1.791 43.891 42.059 0.067 0.000 1.203 76 L HN 0.324 nan 8.230 nan 0.000 0.440 77 V N 1.339 121.311 119.914 0.096 0.000 2.577 77 V HA 0.939 5.068 4.120 0.015 0.000 0.303 77 V C 0.240 176.331 176.094 -0.005 0.000 1.042 77 V CA -0.211 62.115 62.300 0.044 0.000 0.872 77 V CB 1.395 33.260 31.823 0.071 0.000 0.998 77 V HN 1.040 nan 8.190 nan 0.000 0.423 78 G N 4.950 113.740 108.800 -0.016 0.000 2.335 78 G HA2 0.390 4.359 3.960 0.015 0.000 0.291 78 G HA3 0.390 4.359 3.960 0.015 0.000 0.291 78 G C -3.091 171.798 174.900 -0.018 0.000 1.261 78 G CA -0.375 44.709 45.100 -0.027 0.000 0.871 78 G HN 0.404 nan 8.290 nan 0.000 0.491 79 P HA 0.192 nan 4.420 nan 0.000 0.228 79 P C 0.280 177.576 177.300 -0.007 0.000 1.748 79 P CA 0.322 63.416 63.100 -0.010 0.000 0.909 79 P CB -0.210 31.487 31.700 -0.005 0.000 1.882 80 T N 2.019 116.568 114.554 -0.009 0.000 2.907 80 T HA 0.233 4.592 4.350 0.015 0.000 0.298 80 T C -1.043 173.650 174.700 -0.011 0.000 1.017 80 T CA -1.543 60.551 62.100 -0.011 0.000 1.118 80 T CB 0.502 69.364 68.868 -0.011 0.000 0.948 80 T HN 0.071 nan 8.240 nan 0.000 0.531 81 P HA 0.158 nan 4.420 nan 0.000 0.229 81 P C -0.370 176.924 177.300 -0.010 0.000 1.160 81 P CA 0.338 63.431 63.100 -0.011 0.000 0.777 81 P CB 0.234 31.927 31.700 -0.011 0.000 0.814 82 V N 0.510 120.418 119.914 -0.012 0.000 2.808 82 V HA 0.221 4.350 4.120 0.015 0.000 0.308 82 V C -0.502 175.585 176.094 -0.011 0.000 1.099 82 V CA -1.059 61.235 62.300 -0.011 0.000 0.920 82 V CB 2.105 33.921 31.823 -0.011 0.000 1.014 82 V HN -0.114 nan 8.190 nan 0.000 0.425 83 N N 4.661 123.355 118.700 -0.010 0.000 2.468 83 N HA 0.363 5.112 4.740 0.015 0.000 0.265 83 N C -0.442 175.063 175.510 -0.009 0.000 1.199 83 N CA 0.112 53.156 53.050 -0.010 0.000 0.928 83 N CB 0.962 39.443 38.487 -0.010 0.000 1.059 83 N HN 0.778 nan 8.380 nan 0.000 0.467 84 I N -0.676 119.889 120.570 -0.008 0.000 2.418 84 I HA 0.456 4.635 4.170 0.015 0.000 0.287 84 I C -0.642 175.471 176.117 -0.006 0.000 1.008 84 I CA -0.952 60.343 61.300 -0.009 0.000 1.104 84 I CB 1.344 39.337 38.000 -0.012 0.000 1.264 84 I HN 0.053 nan 8.210 nan 0.000 0.438 85 I N 5.851 126.417 120.570 -0.007 0.000 2.312 85 I HA 0.450 4.629 4.170 0.015 0.000 0.291 85 I C 0.986 177.099 176.117 -0.007 0.000 1.031 85 I CA 0.186 61.483 61.300 -0.005 0.000 1.293 85 I CB 0.494 38.490 38.000 -0.007 0.000 1.403 85 I HN 0.882 nan 8.210 nan 0.000 0.484 86 G N 5.835 114.633 108.800 -0.004 0.000 2.613 86 G HA2 0.404 4.373 3.960 0.015 0.000 0.303 86 G HA3 0.404 4.373 3.960 0.015 0.000 0.303 86 G C 0.861 175.758 174.900 -0.004 0.000 1.312 86 G CA -0.550 44.547 45.100 -0.005 0.000 1.036 86 G HN 0.555 nan 8.290 nan 0.000 0.513 87 R N 0.108 120.606 120.500 -0.004 0.000 2.152 87 R HA -0.127 4.222 4.340 0.015 0.000 0.232 87 R C 2.357 178.657 176.300 0.000 0.000 1.117 87 R CA 1.413 57.511 56.100 -0.003 0.000 0.981 87 R CB -0.137 30.162 30.300 -0.002 0.000 0.870 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.130 119.834 118.700 0.006 0.000 2.289 88 N HA -0.183 4.566 4.740 0.015 0.000 0.184 88 N C 1.475 176.991 175.510 0.009 0.000 1.016 88 N CA 1.384 54.440 53.050 0.010 0.000 0.872 88 N CB -0.153 38.344 38.487 0.018 0.000 0.973 88 N HN 0.303 nan 8.380 nan 0.000 0.433 89 L N -0.269 120.957 121.223 0.006 0.000 2.470 89 L HA 0.232 4.581 4.340 0.015 0.000 0.219 89 L C 2.358 179.223 176.870 -0.008 0.000 1.071 89 L CA -0.031 54.812 54.840 0.004 0.000 0.850 89 L CB -0.080 41.984 42.059 0.007 0.000 1.040 89 L HN -0.027 nan 8.230 nan 0.000 0.475 90 L N 0.181 121.395 121.223 -0.014 0.000 2.083 90 L HA -0.187 4.162 4.340 0.015 0.000 0.209 90 L C 2.835 179.686 176.870 -0.031 0.000 1.083 90 L CA 1.934 56.758 54.840 -0.028 0.000 0.752 90 L CB -1.040 41.004 42.059 -0.025 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.356 111.187 114.554 -0.018 0.000 2.759 91 T HA -0.229 4.130 4.350 0.015 0.000 0.269 91 T C 1.830 176.521 174.700 -0.015 0.000 1.042 91 T CA 0.950 63.041 62.100 -0.015 0.000 1.140 91 T CB -0.263 68.601 68.868 -0.005 0.000 0.864 91 T HN 0.255 nan 8.240 nan 0.000 0.455 92 Q N 1.308 121.103 119.800 -0.009 0.000 2.224 92 Q HA 0.124 4.473 4.340 0.015 0.000 0.203 92 Q C 2.426 178.425 176.000 -0.002 0.000 0.970 92 Q CA 1.096 56.901 55.803 0.002 0.000 0.865 92 Q CB -0.456 28.290 28.738 0.013 0.000 0.922 92 Q HN 0.920 nan 8.270 nan 0.000 0.445 93 I N -4.048 116.497 120.570 -0.041 0.000 3.793 93 I HA 0.359 4.538 4.170 0.015 0.000 0.315 93 I C 0.817 176.833 176.117 -0.169 0.000 1.275 93 I CA 0.588 61.815 61.300 -0.121 0.000 1.214 93 I CB -0.042 37.837 38.000 -0.201 0.000 1.018 93 I HN 0.110 nan 8.210 nan 0.000 0.439 94 G N 1.462 110.212 108.800 -0.083 0.000 2.160 94 G HA2 -0.304 3.665 3.960 0.015 0.000 0.244 94 G HA3 -0.304 3.665 3.960 0.015 0.000 0.244 94 G C 0.206 175.061 174.900 -0.076 0.000 1.022 94 G CA 0.079 45.141 45.100 -0.063 0.000 0.741 94 G HN 0.594 nan 8.290 nan 0.000 0.508 95 C N 2.156 121.408 119.300 -0.080 0.000 2.576 95 C HA 0.775 5.244 4.460 0.015 0.000 0.401 95 C C 1.206 176.173 174.990 -0.039 0.000 1.314 95 C CA 0.725 59.702 59.018 -0.068 0.000 1.855 95 C CB -0.618 27.081 27.740 -0.068 0.000 2.537 95 C HN 1.039 nan 8.230 nan 0.000 0.578 96 T N 4.662 119.198 114.554 -0.030 0.000 2.916 96 T HA 0.622 4.981 4.350 0.015 0.000 0.292 96 T C -0.738 173.962 174.700 -0.001 0.000 1.055 96 T CA -0.826 61.265 62.100 -0.015 0.000 1.009 96 T CB 1.015 69.872 68.868 -0.017 0.000 1.118 96 T HN 0.587 nan 8.240 nan 0.000 0.497 97 L N 2.163 123.399 121.223 0.021 0.000 2.312 97 L HA 0.531 4.880 4.340 0.015 0.000 0.281 97 L C 0.214 177.131 176.870 0.078 0.000 1.070 97 L CA -0.754 54.124 54.840 0.063 0.000 0.805 97 L CB 0.761 42.885 42.059 0.108 0.000 1.174 97 L HN 0.676 nan 8.230 nan 0.000 0.434 98 N N 3.915 122.681 118.700 0.110 0.000 2.310 98 N HA 0.618 5.367 4.740 0.015 0.000 0.292 98 N C -1.221 174.405 175.510 0.193 0.000 1.049 98 N CA -0.327 52.760 53.050 0.062 0.000 0.849 98 N CB 2.729 41.220 38.487 0.008 0.000 1.532 98 N HN 0.443 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.926 119.950 -0.040 0.000 2.286 99 F HA 0.000 4.536 4.527 0.014 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574