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 3gga_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 1.084 120.896 119.800 0.020 0.000 2.466 2 Q HA 0.517 4.857 4.340 0.000 0.000 0.242 2 Q C -0.708 175.308 176.000 0.026 0.000 1.046 2 Q CA -0.473 55.342 55.803 0.019 0.000 0.841 2 Q CB 0.124 28.877 28.738 0.025 0.000 1.193 2 Q HN 0.337 nan 8.270 nan 0.000 0.508 3 I N 4.018 124.597 120.570 0.015 0.000 2.379 3 I HA 0.123 4.293 4.170 0.000 0.000 0.290 3 I C 0.783 176.905 176.117 0.008 0.000 1.063 3 I CA -0.336 60.975 61.300 0.019 0.000 1.351 3 I CB 0.827 38.830 38.000 0.005 0.000 1.410 3 I HN 0.563 nan 8.210 nan 0.000 0.505 4 T N 3.990 118.565 114.554 0.036 0.000 2.899 4 T HA 0.408 4.758 4.350 0.000 0.000 0.295 4 T C 0.508 175.164 174.700 -0.074 0.000 1.033 4 T CA -0.653 61.436 62.100 -0.019 0.000 1.084 4 T CB 1.352 70.302 68.868 0.136 0.000 0.979 4 T HN 0.477 nan 8.240 nan 0.000 0.532 5 L N 0.656 121.713 121.223 -0.277 0.000 2.818 5 L HA 0.304 4.644 4.340 0.000 0.000 0.243 5 L C 1.180 177.933 176.870 -0.194 0.000 1.185 5 L CA -0.595 54.120 54.840 -0.209 0.000 0.988 5 L CB -0.344 41.590 42.059 -0.209 0.000 1.292 5 L HN 0.787 nan 8.230 nan 0.000 0.519 6 W N 0.815 122.110 121.300 -0.009 0.000 2.331 6 W HA -0.176 4.484 4.660 0.000 0.000 0.291 6 W C 1.039 177.552 176.519 -0.010 0.000 1.214 6 W CA 0.205 57.545 57.345 -0.009 0.000 1.228 6 W CB -0.325 29.131 29.460 -0.007 0.000 1.135 6 W HN 0.242 nan 8.180 nan 0.000 0.537 7 Q N -0.731 119.183 119.800 0.191 0.000 2.378 7 Q HA 0.461 4.801 4.340 0.000 0.000 0.276 7 Q C -0.478 175.553 176.000 0.051 0.000 1.083 7 Q CA -1.150 54.718 55.803 0.108 0.000 0.856 7 Q CB 0.537 29.335 28.738 0.100 0.000 1.383 7 Q HN -0.078 nan 8.270 nan 0.000 0.458 8 R N 1.890 122.410 120.500 0.033 0.000 2.449 8 R HA 0.144 4.484 4.340 0.000 0.000 0.296 8 R C -1.828 174.480 176.300 0.014 0.000 1.047 8 R CA -1.165 54.943 56.100 0.013 0.000 1.018 8 R CB -0.115 30.190 30.300 0.009 0.000 0.962 8 R HN 0.452 nan 8.270 nan 0.000 0.428 9 P HA 0.005 nan 4.420 nan 0.000 0.244 9 P C -0.724 176.577 177.300 0.002 0.000 1.723 9 P CA 0.295 63.397 63.100 0.003 0.000 1.110 9 P CB 0.042 31.737 31.700 -0.008 0.000 1.972 10 L N 2.850 124.077 121.223 0.007 0.000 2.276 10 L HA 0.386 4.726 4.340 0.000 0.000 0.286 10 L C 0.894 177.769 176.870 0.008 0.000 1.061 10 L CA -0.703 54.140 54.840 0.005 0.000 0.807 10 L CB 1.414 43.476 42.059 0.006 0.000 1.177 10 L HN 0.106 nan 8.230 nan 0.000 0.429 11 V N -0.526 119.391 119.914 0.005 0.000 3.074 11 V HA 0.618 4.738 4.120 0.000 0.000 0.314 11 V C 0.014 176.113 176.094 0.008 0.000 1.117 11 V CA -0.691 61.615 62.300 0.009 0.000 1.014 11 V CB 1.891 33.719 31.823 0.009 0.000 1.057 11 V HN 0.629 nan 8.190 nan 0.000 0.438 12 T N 4.332 118.893 114.554 0.012 0.000 2.832 12 T HA 0.632 4.982 4.350 0.000 0.000 0.296 12 T C 0.038 174.745 174.700 0.012 0.000 0.968 12 T CA 0.190 62.297 62.100 0.010 0.000 1.107 12 T CB 0.293 69.168 68.868 0.011 0.000 0.916 12 T HN 0.948 nan 8.240 nan 0.000 0.517 13 I N -0.405 120.168 120.570 0.006 0.000 2.797 13 I HA 0.742 4.912 4.170 0.000 0.000 0.307 13 I C -0.524 175.593 176.117 0.001 0.000 1.033 13 I CA -1.268 60.036 61.300 0.006 0.000 1.071 13 I CB 2.125 40.125 38.000 0.001 0.000 1.255 13 I HN 0.350 nan 8.210 nan 0.000 0.445 14 K N 5.411 125.812 120.400 0.001 0.000 2.507 14 K HA 0.610 4.930 4.320 0.000 0.000 0.253 14 K C -1.800 174.794 176.600 -0.010 0.000 0.969 14 K CA -0.578 55.706 56.287 -0.004 0.000 0.908 14 K CB 1.657 34.157 32.500 -0.001 0.000 1.127 14 K HN 0.812 nan 8.250 nan 0.000 0.437 15 I N 2.809 123.367 120.570 -0.019 0.000 2.466 15 I HA 0.379 4.549 4.170 0.000 0.000 0.289 15 I C 0.493 176.588 176.117 -0.036 0.000 1.026 15 I CA 0.134 61.416 61.300 -0.030 0.000 1.078 15 I CB 1.576 39.552 38.000 -0.040 0.000 1.249 15 I HN 0.883 nan 8.210 nan 0.000 0.429 16 G N 4.681 113.460 108.800 -0.036 0.000 2.283 16 G HA2 -0.189 3.771 3.960 0.000 0.000 0.280 16 G HA3 -0.189 3.771 3.960 0.000 0.000 0.280 16 G C 1.013 175.898 174.900 -0.026 0.000 1.029 16 G CA 0.408 45.486 45.100 -0.037 0.000 0.840 16 G HN 1.988 nan 8.290 nan 0.000 0.505 17 G N -1.981 106.807 108.800 -0.019 0.000 2.168 17 G HA2 -0.297 3.664 3.960 0.000 0.000 0.263 17 G HA3 -0.297 3.664 3.960 0.000 0.000 0.263 17 G C 0.239 175.130 174.900 -0.015 0.000 0.977 17 G CA 1.159 46.250 45.100 -0.015 0.000 0.659 17 G HN 1.081 nan 8.290 nan 0.000 0.533 18 Q N -0.537 119.251 119.800 -0.020 0.000 2.282 18 Q HA 0.631 4.971 4.340 0.000 0.000 0.260 18 Q C 0.126 176.116 176.000 -0.017 0.000 0.964 18 Q CA -0.684 55.108 55.803 -0.019 0.000 0.880 18 Q CB 1.453 30.175 28.738 -0.026 0.000 1.286 18 Q HN 0.365 nan 8.270 nan 0.000 0.445 19 L N 3.392 124.607 121.223 -0.013 0.000 2.292 19 L HA 0.447 4.787 4.340 0.000 0.000 0.284 19 L C 0.023 176.887 176.870 -0.011 0.000 1.065 19 L CA -0.159 54.675 54.840 -0.009 0.000 0.806 19 L CB 0.505 42.561 42.059 -0.006 0.000 1.175 19 L HN 0.335 nan 8.230 nan 0.000 0.431 20 K N 2.642 123.036 120.400 -0.010 0.000 2.482 20 K HA 0.394 4.714 4.320 0.000 0.000 0.257 20 K C -1.140 175.456 176.600 -0.007 0.000 0.969 20 K CA -0.865 55.416 56.287 -0.011 0.000 0.842 20 K CB 2.816 35.306 32.500 -0.016 0.000 1.359 20 K HN 0.459 nan 8.250 nan 0.000 0.441 21 E N 0.803 120.999 120.200 -0.007 0.000 2.249 21 E HA 0.506 4.856 4.350 0.000 0.000 0.280 21 E C -1.384 175.213 176.600 -0.006 0.000 1.016 21 E CA -0.484 55.914 56.400 -0.004 0.000 0.830 21 E CB 1.208 30.906 29.700 -0.003 0.000 1.081 21 E HN 0.629 nan 8.360 nan 0.000 0.395 22 A N 4.019 126.837 122.820 -0.004 0.000 2.549 22 A HA 0.467 4.787 4.320 0.000 0.000 0.297 22 A C -1.779 175.801 177.584 -0.006 0.000 1.061 22 A CA -0.780 51.253 52.037 -0.007 0.000 0.690 22 A CB 1.298 20.294 19.000 -0.007 0.000 1.287 22 A HN 0.569 nan 8.150 nan 0.000 0.402 23 L N 2.232 123.450 121.223 -0.009 0.000 2.265 23 L HA 0.506 4.846 4.340 0.000 0.000 0.288 23 L C -0.601 176.261 176.870 -0.012 0.000 1.058 23 L CA -0.223 54.611 54.840 -0.010 0.000 0.809 23 L CB 0.559 42.611 42.059 -0.012 0.000 1.179 23 L HN 0.593 nan 8.230 nan 0.000 0.429 24 L N 5.159 126.374 121.223 -0.013 0.000 2.385 24 L HA 0.243 4.584 4.340 0.000 0.000 0.281 24 L C -0.342 176.517 176.870 -0.019 0.000 1.106 24 L CA 0.054 54.884 54.840 -0.017 0.000 0.856 24 L CB 0.206 42.253 42.059 -0.020 0.000 1.186 24 L HN 0.598 nan 8.230 nan 0.000 0.453 25 D N 2.044 122.433 120.400 -0.019 0.000 2.375 25 D HA 0.084 4.724 4.640 0.000 0.000 0.259 25 D C 1.213 177.502 176.300 -0.019 0.000 1.235 25 D CA -0.379 53.609 54.000 -0.020 0.000 0.924 25 D CB 1.271 42.059 40.800 -0.021 0.000 1.143 25 D HN 0.579 nan 8.370 nan 0.000 0.529 26 T N -0.452 114.091 114.554 -0.019 0.000 2.977 26 T HA -0.024 4.326 4.350 0.000 0.000 0.271 26 T C 1.614 176.305 174.700 -0.015 0.000 1.105 26 T CA 0.798 62.889 62.100 -0.014 0.000 1.116 26 T CB 0.001 68.862 68.868 -0.011 0.000 0.878 26 T HN 0.295 nan 8.240 nan 0.000 0.509 27 G N 0.469 109.257 108.800 -0.020 0.000 3.314 27 G HA2 0.550 4.510 3.960 0.000 0.000 0.238 27 G HA3 0.550 4.510 3.960 0.000 0.000 0.238 27 G C 0.216 175.101 174.900 -0.025 0.000 1.184 27 G CA -0.051 45.035 45.100 -0.023 0.000 0.806 27 G HN 0.822 nan 8.290 nan 0.000 0.536 28 A N 0.019 122.827 122.820 -0.021 0.000 2.330 28 A HA 0.572 4.892 4.320 0.000 0.000 0.313 28 A C 0.479 178.056 177.584 -0.013 0.000 1.124 28 A CA -0.523 51.501 52.037 -0.021 0.000 0.774 28 A CB 1.226 20.213 19.000 -0.021 0.000 1.198 28 A HN 0.021 nan 8.150 nan 0.000 0.465 29 D N 0.766 121.160 120.400 -0.011 0.000 2.117 29 D HA -0.037 4.603 4.640 0.000 0.000 0.198 29 D C -0.073 176.229 176.300 0.003 0.000 0.982 29 D CA 1.556 55.555 54.000 -0.001 0.000 0.828 29 D CB 0.249 41.050 40.800 0.002 0.000 0.967 29 D HN 0.622 nan 8.370 nan 0.000 0.464 30 D N -0.256 120.145 120.400 0.002 0.000 2.269 30 D HA 0.235 4.875 4.640 0.000 0.000 0.244 30 D C -0.254 176.050 176.300 0.007 0.000 0.992 30 D CA -0.220 53.786 54.000 0.011 0.000 0.894 30 D CB 1.636 42.446 40.800 0.016 0.000 1.248 30 D HN -0.227 nan 8.370 nan 0.000 0.468 31 T N 0.558 115.120 114.554 0.014 0.000 2.817 31 T HA 0.383 4.733 4.350 0.000 0.000 0.293 31 T C -0.284 174.424 174.700 0.014 0.000 0.964 31 T CA -0.405 61.702 62.100 0.010 0.000 1.085 31 T CB 0.988 69.864 68.868 0.013 0.000 0.921 31 T HN 0.136 nan 8.240 nan 0.000 0.502 32 V N 6.162 126.079 119.914 0.004 0.000 2.623 32 V HA 0.645 4.765 4.120 0.000 0.000 0.304 32 V C -1.453 174.637 176.094 -0.007 0.000 1.054 32 V CA -0.810 61.492 62.300 0.003 0.000 0.882 32 V CB 1.247 33.071 31.823 0.000 0.000 1.002 32 V HN 0.782 nan 8.190 nan 0.000 0.424 33 L N 4.922 126.139 121.223 -0.011 0.000 2.333 33 L HA 0.649 4.989 4.340 0.000 0.000 0.269 33 L C 0.380 177.233 176.870 -0.028 0.000 1.010 33 L CA -0.863 53.962 54.840 -0.023 0.000 0.818 33 L CB 1.982 44.019 42.059 -0.036 0.000 1.306 33 L HN 0.601 nan 8.230 nan 0.000 0.430 34 E N 1.064 121.246 120.200 -0.029 0.000 2.438 34 E HA -0.020 4.330 4.350 0.000 0.000 0.261 34 E C -0.246 176.329 176.600 -0.042 0.000 1.103 34 E CA -0.280 56.102 56.400 -0.031 0.000 0.959 34 E CB 0.499 30.183 29.700 -0.027 0.000 0.958 34 E HN 0.347 nan 8.360 nan 0.000 0.447 35 E N 1.797 121.972 120.200 -0.041 0.000 2.608 35 E HA -0.063 4.287 4.350 0.000 0.000 0.259 35 E C -0.182 176.382 176.600 -0.061 0.000 0.951 35 E CA 0.972 57.340 56.400 -0.053 0.000 0.945 35 E CB 0.177 29.850 29.700 -0.045 0.000 0.916 35 E HN 0.455 nan 8.360 nan 0.000 0.477 36 M N -0.546 119.005 119.600 -0.082 0.000 2.853 36 M HA 0.455 4.935 4.480 0.000 0.000 0.273 36 M C -0.999 175.225 176.300 -0.126 0.000 1.128 36 M CA -0.774 54.470 55.300 -0.093 0.000 0.814 36 M CB 0.931 33.473 32.600 -0.098 0.000 1.667 36 M HN 0.227 nan 8.290 nan 0.000 0.519 37 S N 1.703 117.334 115.700 -0.115 0.000 2.554 37 S HA 0.889 5.359 4.470 0.000 0.000 0.278 37 S C -0.733 173.746 174.600 -0.202 0.000 1.242 37 S CA -0.588 57.539 58.200 -0.121 0.000 1.051 37 S CB 0.621 63.787 63.200 -0.057 0.000 0.986 37 S HN 0.611 nan 8.310 nan 0.000 0.502 38 L N 2.847 123.904 121.223 -0.277 0.000 2.424 38 L HA 0.567 4.907 4.340 0.000 0.000 0.258 38 L C -2.201 174.622 176.870 -0.078 0.000 0.995 38 L CA -1.774 52.856 54.840 -0.350 0.000 0.821 38 L CB 2.482 44.002 42.059 -0.898 0.000 1.383 38 L HN 0.524 nan 8.230 nan 0.000 0.410 39 P HA 0.496 nan 4.420 nan 0.000 0.276 39 P C -0.048 177.393 177.300 0.234 0.000 1.252 39 P CA 0.153 63.321 63.100 0.112 0.000 0.802 39 P CB 1.187 32.924 31.700 0.062 0.000 1.035 40 G N 0.222 109.152 108.800 0.217 0.000 2.710 40 G HA2 -0.114 3.846 3.960 0.000 0.000 0.668 40 G HA3 -0.114 3.846 3.960 0.000 0.000 0.668 40 G C -0.608 174.436 174.900 0.239 0.000 1.320 40 G CA -0.865 44.361 45.100 0.210 0.000 0.860 40 G HN 0.691 nan 8.290 nan 0.000 0.538 41 R N -0.413 120.159 120.500 0.119 0.000 2.577 41 R HA 0.535 4.875 4.340 0.000 0.000 0.269 41 R C 0.229 176.506 176.300 -0.038 0.000 1.084 41 R CA 0.360 56.460 56.100 -0.000 0.000 1.163 41 R CB 0.820 31.071 30.300 -0.082 0.000 1.100 41 R HN 0.871 nan 8.270 nan 0.000 0.547 42 W N 0.257 121.387 121.300 -0.283 0.000 3.107 42 W HA 0.510 5.170 4.660 0.000 0.000 0.331 42 W C -1.336 175.033 176.519 -0.251 0.000 1.204 42 W CA -0.941 56.125 57.345 -0.465 0.000 1.184 42 W CB 0.736 29.631 29.460 -0.941 0.000 1.421 42 W HN 0.280 nan 8.180 nan 0.000 0.544 43 K N 2.803 123.237 120.400 0.056 0.000 2.203 43 K HA 0.476 4.796 4.320 0.000 0.000 0.251 43 K C -2.363 174.396 176.600 0.266 0.000 0.944 43 K CA -1.708 54.594 56.287 0.026 0.000 0.829 43 K CB 2.333 34.831 32.500 -0.004 0.000 1.125 43 K HN 0.061 nan 8.250 nan 0.000 0.430 44 P HA 0.160 nan 4.420 nan 0.000 0.279 44 P C -1.290 176.091 177.300 0.136 0.000 1.239 44 P CA -0.291 62.963 63.100 0.256 0.000 0.789 44 P CB 1.007 32.835 31.700 0.214 0.000 0.933 45 K N 2.114 122.587 120.400 0.121 0.000 2.527 45 K HA 0.546 4.866 4.320 0.000 0.000 0.260 45 K C -1.297 175.364 176.600 0.103 0.000 0.937 45 K CA -0.995 55.350 56.287 0.096 0.000 0.826 45 K CB 1.756 34.309 32.500 0.088 0.000 1.359 45 K HN 0.257 nan 8.250 nan 0.000 0.434 46 M N 4.740 124.410 119.600 0.117 0.000 2.238 46 M HA 0.479 4.960 4.480 0.000 0.000 0.350 46 M C -0.759 175.680 176.300 0.232 0.000 1.138 46 M CA -0.712 54.697 55.300 0.182 0.000 1.040 46 M CB 0.980 33.678 32.600 0.164 0.000 1.639 46 M HN 0.521 nan 8.290 nan 0.000 0.451 47 I N 0.429 121.125 120.570 0.210 0.000 2.785 47 I HA 1.050 5.220 4.170 0.000 0.000 0.302 47 I C -0.331 175.667 176.117 -0.198 0.000 1.069 47 I CA -0.842 60.505 61.300 0.077 0.000 1.045 47 I CB 2.376 40.381 38.000 0.009 0.000 1.236 47 I HN 0.661 nan 8.210 nan 0.000 0.429 48 G N 1.765 110.237 108.800 -0.548 0.000 2.591 48 G HA2 0.752 4.712 3.960 0.000 0.000 0.306 48 G HA3 0.752 4.712 3.960 0.000 0.000 0.306 48 G C -0.850 173.714 174.900 -0.560 0.000 1.334 48 G CA -0.508 43.883 45.100 -1.183 0.000 0.981 48 G HN 1.103 nan 8.290 nan 0.000 0.491 49 G N -0.218 108.317 108.800 -0.442 0.000 3.085 49 G HA2 0.538 4.498 3.960 0.000 0.000 0.264 49 G HA3 0.538 4.498 3.960 0.000 0.000 0.264 49 G C -0.598 174.197 174.900 -0.175 0.000 1.206 49 G CA -0.966 43.994 45.100 -0.233 0.000 0.809 49 G HN 0.699 nan 8.290 nan 0.000 0.592 50 I N 1.389 121.896 120.570 -0.105 0.000 2.648 50 I HA 0.302 4.472 4.170 0.000 0.000 0.284 50 I C 1.563 177.645 176.117 -0.058 0.000 1.153 50 I CA 1.913 63.174 61.300 -0.066 0.000 1.426 50 I CB 0.982 38.954 38.000 -0.046 0.000 1.381 50 I HN 1.060 nan 8.210 nan 0.000 0.571 51 G N 3.724 112.505 108.800 -0.032 0.000 2.268 51 G HA2 -0.099 3.861 3.960 0.000 0.000 0.240 51 G HA3 -0.099 3.861 3.960 0.000 0.000 0.240 51 G C 0.464 175.370 174.900 0.009 0.000 1.010 51 G CA -0.083 45.011 45.100 -0.011 0.000 0.618 51 G HN 1.480 nan 8.290 nan 0.000 0.516 52 G N -1.355 107.434 108.800 -0.019 0.000 2.260 52 G HA2 0.469 4.429 3.960 0.000 0.000 0.250 52 G HA3 0.469 4.429 3.960 0.000 0.000 0.250 52 G C -1.053 173.811 174.900 -0.060 0.000 1.340 52 G CA -0.146 44.993 45.100 0.064 0.000 1.056 52 G HN 1.002 nan 8.290 nan 0.000 0.471 53 F N 0.851 120.804 119.950 0.004 0.000 2.522 53 F HA 0.805 5.332 4.527 0.000 0.000 0.324 53 F C 0.801 176.604 175.800 0.006 0.000 1.077 53 F CA -0.588 57.416 58.000 0.006 0.000 0.944 53 F CB 1.968 40.973 39.000 0.007 0.000 1.175 53 F HN 0.615 nan 8.300 nan 0.000 0.468 54 I N -0.434 120.225 120.570 0.148 0.000 2.785 54 I HA 0.557 4.727 4.170 0.000 0.000 0.302 54 I C -1.022 175.160 176.117 0.108 0.000 1.069 54 I CA -1.085 60.274 61.300 0.098 0.000 1.045 54 I CB 2.105 40.127 38.000 0.037 0.000 1.236 54 I HN 0.426 nan 8.210 nan 0.000 0.429 55 K N 4.261 124.709 120.400 0.080 0.000 2.234 55 K HA 0.620 4.940 4.320 0.000 0.000 0.282 55 K C -0.748 175.879 176.600 0.045 0.000 1.039 55 K CA -0.551 55.779 56.287 0.072 0.000 0.928 55 K CB 1.339 33.876 32.500 0.063 0.000 1.039 55 K HN 0.676 nan 8.250 nan 0.000 0.470 56 V N 0.940 120.885 119.914 0.051 0.000 3.074 56 V HA 0.617 4.738 4.120 0.000 0.000 0.314 56 V C -0.872 175.237 176.094 0.025 0.000 1.117 56 V CA -1.246 61.070 62.300 0.027 0.000 1.014 56 V CB 1.822 33.669 31.823 0.040 0.000 1.057 56 V HN 0.740 nan 8.190 nan 0.000 0.438 57 R N 1.713 122.196 120.500 -0.028 0.000 2.295 57 R HA 0.454 4.795 4.340 0.000 0.000 0.324 57 R C -0.616 175.707 176.300 0.039 0.000 0.968 57 R CA -0.414 55.641 56.100 -0.075 0.000 0.837 57 R CB 1.793 31.798 30.300 -0.493 0.000 1.133 57 R HN 0.905 nan 8.270 nan 0.000 0.450 58 Q N 3.342 123.182 119.800 0.067 0.000 2.279 58 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 58 Q C -1.410 174.579 176.000 -0.018 0.000 0.937 58 Q CA -0.228 55.622 55.803 0.078 0.000 0.933 58 Q CB 0.665 29.449 28.738 0.078 0.000 1.189 58 Q HN 0.489 nan 8.270 nan 0.000 0.417 59 Y N 2.312 122.676 120.300 0.107 0.000 2.393 59 Y HA 0.343 4.893 4.550 0.000 0.000 0.341 59 Y C -0.374 175.569 175.900 0.072 0.000 0.988 59 Y CA -0.832 57.331 58.100 0.106 0.000 1.078 59 Y CB 1.768 40.273 38.460 0.075 0.000 1.203 59 Y HN 0.628 nan 8.280 nan 0.000 0.453 60 D N 1.571 122.093 120.400 0.203 0.000 2.268 60 D HA 0.207 4.847 4.640 0.000 0.000 0.249 60 D C -0.411 175.960 176.300 0.117 0.000 1.008 60 D CA -0.559 53.518 54.000 0.128 0.000 0.939 60 D CB 1.432 42.281 40.800 0.081 0.000 1.170 60 D HN 0.453 nan 8.370 nan 0.000 0.468 61 Q N 0.039 119.887 119.800 0.081 0.000 2.423 61 Q HA -0.158 4.182 4.340 0.000 0.000 0.332 61 Q C -0.990 175.048 176.000 0.063 0.000 1.355 61 Q CA 0.475 56.316 55.803 0.063 0.000 0.947 61 Q CB -0.899 27.870 28.738 0.053 0.000 1.189 61 Q HN 0.315 nan 8.270 nan 0.000 0.418 62 I N 0.862 121.469 120.570 0.062 0.000 2.385 62 I HA 0.242 4.412 4.170 0.000 0.000 0.294 62 I C 0.411 176.541 176.117 0.021 0.000 0.988 62 I CA -1.020 60.302 61.300 0.037 0.000 1.265 62 I CB 1.010 39.023 38.000 0.023 0.000 1.388 62 I HN 0.276 nan 8.210 nan 0.000 0.480 63 L N 8.423 129.653 121.223 0.011 0.000 2.290 63 L HA 0.481 4.821 4.340 0.000 0.000 0.284 63 L C -0.553 176.318 176.870 0.001 0.000 1.078 63 L CA 0.493 55.339 54.840 0.009 0.000 0.815 63 L CB 0.108 42.172 42.059 0.008 0.000 1.162 63 L HN 0.357 nan 8.230 nan 0.000 0.435 64 I N 4.441 125.016 120.570 0.008 0.000 2.499 64 I HA 0.337 4.507 4.170 0.000 0.000 0.288 64 I C -0.501 175.626 176.117 0.017 0.000 1.048 64 I CA -0.681 60.622 61.300 0.006 0.000 1.062 64 I CB 2.034 40.037 38.000 0.004 0.000 1.238 64 I HN 0.592 nan 8.210 nan 0.000 0.426 65 E N 6.438 126.648 120.200 0.015 0.000 2.194 65 E HA 0.491 4.841 4.350 0.000 0.000 0.284 65 E C -1.155 175.466 176.600 0.035 0.000 1.035 65 E CA -0.420 55.996 56.400 0.027 0.000 0.836 65 E CB 1.007 30.717 29.700 0.017 0.000 1.070 65 E HN 0.423 nan 8.360 nan 0.000 0.401 66 I N 4.267 124.872 120.570 0.058 0.000 2.382 66 I HA 0.167 4.337 4.170 0.000 0.000 0.286 66 I C -0.075 176.102 176.117 0.100 0.000 1.002 66 I CA -0.822 60.510 61.300 0.054 0.000 1.135 66 I CB 1.434 39.453 38.000 0.032 0.000 1.288 66 I HN 0.700 nan 8.210 nan 0.000 0.448 67 C N 5.893 125.243 119.300 0.083 0.000 4.028 67 C HA -0.172 4.288 4.460 0.000 0.000 0.300 67 C C 1.714 176.824 174.990 0.201 0.000 1.399 67 C CA 0.907 59.997 59.018 0.120 0.000 2.051 67 C CB -2.401 25.400 27.740 0.101 0.000 1.318 67 C HN 1.317 nan 8.230 nan 0.000 0.696 68 G N -0.535 108.327 108.800 0.103 0.000 2.189 68 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 68 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 68 G C -0.259 174.611 174.900 -0.051 0.000 0.975 68 G CA 0.943 46.056 45.100 0.021 0.000 0.644 68 G HN 0.919 nan 8.290 nan 0.000 0.537 69 H N 0.286 119.358 119.070 0.002 0.000 2.488 69 H HA 0.558 5.114 4.556 0.000 0.000 0.322 69 H C 0.460 175.789 175.328 0.002 0.000 1.078 69 H CA -0.408 55.641 56.048 0.002 0.000 1.260 69 H CB 1.058 30.822 29.762 0.003 0.000 1.425 69 H HN 0.165 nan 8.280 nan 0.000 0.471 70 K N 2.003 122.451 120.400 0.080 0.000 2.368 70 K HA 0.567 4.888 4.320 0.000 0.000 0.282 70 K C -0.590 176.046 176.600 0.060 0.000 1.035 70 K CA -0.316 56.002 56.287 0.051 0.000 0.973 70 K CB 0.685 33.199 32.500 0.022 0.000 0.957 70 K HN 0.702 nan 8.250 nan 0.000 0.474 71 A N 4.045 126.892 122.820 0.044 0.000 2.449 71 A HA 0.680 5.000 4.320 0.000 0.000 0.302 71 A C -1.030 176.570 177.584 0.027 0.000 1.048 71 A CA -0.803 51.256 52.037 0.036 0.000 0.708 71 A CB 0.839 19.859 19.000 0.033 0.000 1.274 71 A HN 0.684 nan 8.150 nan 0.000 0.410 72 I N 1.668 122.254 120.570 0.027 0.000 2.468 72 I HA 0.661 4.832 4.170 0.000 0.000 0.284 72 I C 0.435 176.571 176.117 0.030 0.000 1.038 72 I CA -0.003 61.313 61.300 0.027 0.000 1.083 72 I CB 2.136 40.152 38.000 0.026 0.000 1.223 72 I HN 0.961 nan 8.210 nan 0.000 0.443 73 G N 2.932 111.753 108.800 0.035 0.000 2.489 73 G HA2 0.360 4.320 3.960 0.000 0.000 0.305 73 G HA3 0.360 4.320 3.960 0.000 0.000 0.305 73 G C -1.142 173.791 174.900 0.054 0.000 1.311 73 G CA -0.589 44.535 45.100 0.041 0.000 0.813 73 G HN 0.282 nan 8.290 nan 0.000 0.480 74 T N 0.116 114.705 114.554 0.058 0.000 2.928 74 T HA 0.455 4.805 4.350 0.000 0.000 0.305 74 T C -0.165 174.581 174.700 0.076 0.000 1.035 74 T CA 0.257 62.404 62.100 0.077 0.000 1.145 74 T CB 1.065 69.973 68.868 0.066 0.000 0.963 74 T HN 0.715 nan 8.240 nan 0.000 0.545 75 V N 4.678 124.659 119.914 0.111 0.000 2.668 75 V HA 0.392 4.512 4.120 0.000 0.000 0.304 75 V C -0.372 175.812 176.094 0.149 0.000 1.071 75 V CA -0.917 61.440 62.300 0.094 0.000 0.894 75 V CB 1.669 33.525 31.823 0.054 0.000 1.008 75 V HN 0.704 nan 8.190 nan 0.000 0.425 76 L N 4.728 126.012 121.223 0.102 0.000 2.322 76 L HA 0.806 5.146 4.340 0.000 0.000 0.279 76 L C -0.651 176.265 176.870 0.077 0.000 1.036 76 L CA -0.923 53.983 54.840 0.110 0.000 0.807 76 L CB 1.796 43.896 42.059 0.069 0.000 1.226 76 L HN 0.332 nan 8.230 nan 0.000 0.433 77 V N 1.370 121.335 119.914 0.084 0.000 2.531 77 V HA 0.948 5.068 4.120 0.000 0.000 0.301 77 V C 0.279 176.365 176.094 -0.013 0.000 1.034 77 V CA -0.225 62.088 62.300 0.021 0.000 0.865 77 V CB 1.380 33.210 31.823 0.012 0.000 0.995 77 V HN 1.026 nan 8.190 nan 0.000 0.424 78 G N 4.716 113.503 108.800 -0.023 0.000 2.428 78 G HA2 0.483 4.443 3.960 0.000 0.000 0.304 78 G HA3 0.483 4.443 3.960 0.000 0.000 0.304 78 G C -3.151 171.736 174.900 -0.021 0.000 1.303 78 G CA -0.581 44.504 45.100 -0.026 0.000 0.825 78 G HN 0.398 nan 8.290 nan 0.000 0.484 79 P HA 0.187 nan 4.420 nan 0.000 0.231 79 P C 0.082 177.375 177.300 -0.011 0.000 1.756 79 P CA 0.381 63.473 63.100 -0.012 0.000 0.990 79 P CB -0.139 31.558 31.700 -0.006 0.000 1.973 80 T N 1.897 116.442 114.554 -0.015 0.000 2.837 80 T HA 0.320 4.670 4.350 0.000 0.000 0.285 80 T C -1.158 173.532 174.700 -0.016 0.000 0.984 80 T CA -2.173 59.917 62.100 -0.016 0.000 1.049 80 T CB 0.825 69.683 68.868 -0.018 0.000 0.947 80 T HN 0.031 nan 8.240 nan 0.000 0.472 81 P HA 0.072 nan 4.420 nan 0.000 0.222 81 P C 0.222 177.513 177.300 -0.014 0.000 1.147 81 P CA 0.503 63.594 63.100 -0.014 0.000 0.790 81 P CB 0.231 31.923 31.700 -0.014 0.000 0.780 82 V N -0.285 119.619 119.914 -0.016 0.000 3.048 82 V HA 0.333 4.453 4.120 0.000 0.000 0.303 82 V C -1.452 174.633 176.094 -0.016 0.000 1.214 82 V CA -1.113 61.178 62.300 -0.015 0.000 0.984 82 V CB 2.216 34.030 31.823 -0.014 0.000 1.054 82 V HN -0.186 nan 8.190 nan 0.000 0.430 83 N N 4.925 123.615 118.700 -0.015 0.000 2.468 83 N HA 0.425 5.165 4.740 0.000 0.000 0.265 83 N C -0.747 174.755 175.510 -0.014 0.000 1.199 83 N CA 0.414 53.455 53.050 -0.015 0.000 0.928 83 N CB 0.890 39.368 38.487 -0.016 0.000 1.059 83 N HN 0.597 nan 8.380 nan 0.000 0.467 84 I N 3.081 123.642 120.570 -0.013 0.000 2.447 84 I HA 0.268 4.438 4.170 0.000 0.000 0.287 84 I C -0.288 175.823 176.117 -0.010 0.000 1.023 84 I CA -0.676 60.616 61.300 -0.013 0.000 1.083 84 I CB 1.746 39.736 38.000 -0.016 0.000 1.245 84 I HN 0.179 nan 8.210 nan 0.000 0.434 85 I N 5.736 126.300 120.570 -0.010 0.000 2.291 85 I HA 0.325 4.495 4.170 0.000 0.000 0.292 85 I C 0.929 177.041 176.117 -0.009 0.000 1.064 85 I CA 0.116 61.411 61.300 -0.008 0.000 1.269 85 I CB 0.393 38.388 38.000 -0.009 0.000 1.418 85 I HN 0.616 nan 8.210 nan 0.000 0.485 86 G N 5.821 114.618 108.800 -0.005 0.000 2.543 86 G HA2 0.330 4.290 3.960 0.000 0.000 0.290 86 G HA3 0.330 4.290 3.960 0.000 0.000 0.290 86 G C 0.893 175.791 174.900 -0.004 0.000 1.310 86 G CA -0.507 44.590 45.100 -0.005 0.000 1.025 86 G HN 0.567 nan 8.290 nan 0.000 0.502 87 R N 0.085 120.583 120.500 -0.003 0.000 2.152 87 R HA -0.114 4.227 4.340 0.000 0.000 0.232 87 R C 2.363 178.664 176.300 0.002 0.000 1.117 87 R CA 1.277 57.375 56.100 -0.002 0.000 0.981 87 R CB -0.112 30.188 30.300 -0.001 0.000 0.870 87 R HN 0.697 nan 8.270 nan 0.000 0.451 88 N N 1.115 119.818 118.700 0.007 0.000 2.223 88 N HA -0.182 4.558 4.740 0.000 0.000 0.185 88 N C 1.522 177.039 175.510 0.011 0.000 1.016 88 N CA 1.399 54.456 53.050 0.011 0.000 0.863 88 N CB -0.216 38.282 38.487 0.018 0.000 0.983 88 N HN 0.289 nan 8.380 nan 0.000 0.429 89 L N -0.232 120.996 121.223 0.008 0.000 2.357 89 L HA 0.218 4.558 4.340 0.000 0.000 0.211 89 L C 2.425 179.294 176.870 -0.001 0.000 1.075 89 L CA 0.020 54.865 54.840 0.008 0.000 0.830 89 L CB -0.153 41.911 42.059 0.009 0.000 0.996 89 L HN -0.014 nan 8.230 nan 0.000 0.467 90 L N 0.211 121.429 121.223 -0.008 0.000 2.083 90 L HA -0.196 4.144 4.340 0.000 0.000 0.209 90 L C 2.845 179.703 176.870 -0.020 0.000 1.083 90 L CA 1.989 56.816 54.840 -0.020 0.000 0.752 90 L CB -0.968 41.079 42.059 -0.020 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.300 111.249 114.554 -0.009 0.000 2.788 91 T HA -0.249 4.102 4.350 0.000 0.000 0.268 91 T C 1.774 176.473 174.700 -0.002 0.000 1.044 91 T CA 1.157 63.253 62.100 -0.006 0.000 1.139 91 T CB -0.324 68.545 68.868 0.000 0.000 0.867 91 T HN 0.378 nan 8.240 nan 0.000 0.454 92 Q N 1.022 120.825 119.800 0.004 0.000 2.084 92 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 92 Q C 2.451 178.462 176.000 0.019 0.000 0.978 92 Q CA 1.654 57.466 55.803 0.015 0.000 0.844 92 Q CB -0.483 28.268 28.738 0.020 0.000 0.898 92 Q HN 0.862 nan 8.270 nan 0.000 0.426 93 I N -3.576 116.994 120.570 0.001 0.000 3.564 93 I HA 0.278 4.448 4.170 0.000 0.000 0.294 93 I C 0.806 176.886 176.117 -0.061 0.000 1.289 93 I CA 0.685 61.973 61.300 -0.019 0.000 1.325 93 I CB -0.214 37.736 38.000 -0.083 0.000 1.039 93 I HN 0.202 nan 8.210 nan 0.000 0.474 94 G N 1.099 109.880 108.800 -0.032 0.000 2.149 94 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 94 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 94 G C 0.177 175.049 174.900 -0.047 0.000 1.018 94 G CA -0.074 45.009 45.100 -0.029 0.000 0.728 94 G HN 0.502 nan 8.290 nan 0.000 0.508 95 C N 1.548 120.816 119.300 -0.053 0.000 2.653 95 C HA 0.683 5.143 4.460 0.000 0.000 0.421 95 C C 1.223 176.196 174.990 -0.028 0.000 1.334 95 C CA 0.950 59.939 59.018 -0.049 0.000 1.885 95 C CB -0.256 27.456 27.740 -0.047 0.000 2.645 95 C HN 0.968 nan 8.230 nan 0.000 0.601 96 T N 2.577 117.117 114.554 -0.023 0.000 2.896 96 T HA 0.616 4.966 4.350 0.000 0.000 0.297 96 T C -1.039 173.661 174.700 -0.000 0.000 1.108 96 T CA -0.887 61.206 62.100 -0.013 0.000 1.004 96 T CB 0.982 69.839 68.868 -0.018 0.000 1.159 96 T HN 0.181 nan 8.240 nan 0.000 0.499 97 L N 2.401 123.634 121.223 0.017 0.000 2.289 97 L HA 0.590 4.930 4.340 0.000 0.000 0.285 97 L C -0.434 176.466 176.870 0.051 0.000 1.049 97 L CA -0.358 54.518 54.840 0.061 0.000 0.804 97 L CB 0.736 42.861 42.059 0.110 0.000 1.195 97 L HN 0.792 nan 8.230 nan 0.000 0.428 98 N N 3.927 122.675 118.700 0.080 0.000 2.352 98 N HA 0.743 5.483 4.740 0.000 0.000 0.291 98 N C -1.036 174.558 175.510 0.140 0.000 1.040 98 N CA -0.425 52.632 53.050 0.013 0.000 0.864 98 N CB 1.924 40.403 38.487 -0.013 0.000 1.440 98 N HN 0.380 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.932 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574