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 2b7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKIIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.319 177.300 0.031 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.727 31.700 0.046 0.000 0.726 2 Q N 0.540 120.361 119.800 0.035 0.000 2.271 2 Q HA 0.699 5.035 4.340 -0.006 0.000 0.258 2 Q C -1.107 174.919 176.000 0.043 0.000 0.936 2 Q CA -0.592 55.234 55.803 0.037 0.000 0.909 2 Q CB 0.834 29.597 28.738 0.042 0.000 1.253 2 Q HN 0.351 nan 8.270 nan 0.000 0.440 3 I N 4.023 124.618 120.570 0.041 0.000 2.410 3 I HA 0.261 4.428 4.170 -0.006 0.000 0.286 3 I C 0.216 176.366 176.117 0.055 0.000 1.009 3 I CA -0.832 60.496 61.300 0.046 0.000 1.111 3 I CB 1.897 39.914 38.000 0.029 0.000 1.262 3 I HN 0.731 nan 8.210 nan 0.000 0.443 4 T N 3.407 118.017 114.554 0.094 0.000 2.788 4 T HA 0.438 4.785 4.350 -0.006 0.000 0.287 4 T C 0.527 175.259 174.700 0.053 0.000 1.007 4 T CA -0.564 61.608 62.100 0.119 0.000 1.005 4 T CB 1.272 70.320 68.868 0.301 0.000 1.012 4 T HN 0.472 nan 8.240 nan 0.000 0.530 5 L N -0.101 121.066 121.223 -0.093 0.000 2.872 5 L HA 0.313 4.649 4.340 -0.006 0.000 0.245 5 L C 0.827 177.557 176.870 -0.235 0.000 1.211 5 L CA -0.511 54.227 54.840 -0.169 0.000 1.013 5 L CB -0.311 41.611 42.059 -0.228 0.000 1.326 5 L HN 0.754 nan 8.230 nan 0.000 0.525 6 W N 0.554 121.849 121.300 -0.009 0.000 2.699 6 W HA 0.032 4.689 4.660 -0.005 0.000 0.249 6 W C 1.000 177.513 176.519 -0.010 0.000 1.280 6 W CA 0.187 57.526 57.345 -0.009 0.000 1.345 6 W CB 0.034 29.491 29.460 -0.006 0.000 1.128 6 W HN 0.224 nan 8.180 nan 0.000 0.642 7 Q N -0.834 119.050 119.800 0.140 0.000 2.544 7 Q HA 0.372 4.709 4.340 -0.006 0.000 0.291 7 Q C -0.305 175.712 176.000 0.028 0.000 1.068 7 Q CA -1.272 54.578 55.803 0.080 0.000 0.785 7 Q CB 1.894 30.684 28.738 0.087 0.000 1.481 7 Q HN -0.179 nan 8.270 nan 0.000 0.430 8 R N 1.527 122.034 120.500 0.012 0.000 2.538 8 R HA 0.085 4.421 4.340 -0.006 0.000 0.282 8 R C -2.082 174.217 176.300 -0.002 0.000 1.009 8 R CA -1.029 55.066 56.100 -0.008 0.000 1.063 8 R CB -0.196 30.096 30.300 -0.013 0.000 0.945 8 R HN 0.217 nan 8.270 nan 0.000 0.414 9 P HA 0.104 nan 4.420 nan 0.000 0.238 9 P C -0.690 176.605 177.300 -0.010 0.000 1.794 9 P CA 0.077 63.173 63.100 -0.007 0.000 1.088 9 P CB 0.132 31.823 31.700 -0.016 0.000 1.923 10 L N 2.466 123.688 121.223 -0.002 0.000 2.375 10 L HA 0.584 4.920 4.340 -0.006 0.000 0.271 10 L C 0.732 177.607 176.870 0.009 0.000 1.107 10 L CA -0.851 53.987 54.840 -0.003 0.000 0.806 10 L CB 1.296 43.355 42.059 0.001 0.000 1.146 10 L HN 0.095 nan 8.230 nan 0.000 0.447 11 V N -1.313 118.609 119.914 0.013 0.000 3.007 11 V HA 0.559 4.676 4.120 -0.006 0.000 0.311 11 V C -0.234 175.885 176.094 0.042 0.000 1.120 11 V CA -0.614 61.703 62.300 0.028 0.000 0.980 11 V CB 1.790 33.629 31.823 0.026 0.000 1.033 11 V HN 0.658 nan 8.190 nan 0.000 0.429 12 T N 4.838 119.422 114.554 0.049 0.000 2.856 12 T HA 0.732 5.078 4.350 -0.006 0.000 0.292 12 T C -0.225 174.517 174.700 0.071 0.000 0.980 12 T CA 0.258 62.391 62.100 0.056 0.000 1.091 12 T CB 0.715 69.609 68.868 0.044 0.000 0.936 12 T HN 1.212 nan 8.240 nan 0.000 0.503 13 I N -0.064 120.557 120.570 0.085 0.000 2.865 13 I HA 0.749 4.916 4.170 -0.006 0.000 0.302 13 I C -0.951 175.194 176.117 0.047 0.000 1.140 13 I CA -1.112 60.240 61.300 0.088 0.000 1.021 13 I CB 2.203 40.295 38.000 0.154 0.000 1.233 13 I HN 0.413 nan 8.210 nan 0.000 0.427 14 K N 5.849 126.260 120.400 0.017 0.000 2.323 14 K HA 0.767 5.084 4.320 -0.006 0.000 0.259 14 K C -1.850 174.712 176.600 -0.063 0.000 0.947 14 K CA -0.737 55.537 56.287 -0.022 0.000 0.819 14 K CB 1.572 34.065 32.500 -0.012 0.000 1.109 14 K HN 0.883 nan 8.250 nan 0.000 0.429 15 I N 2.770 123.266 120.570 -0.124 0.000 2.644 15 I HA 0.318 4.485 4.170 -0.006 0.000 0.291 15 I C 0.239 176.245 176.117 -0.184 0.000 1.180 15 I CA 0.054 61.244 61.300 -0.183 0.000 1.040 15 I CB 1.793 39.586 38.000 -0.345 0.000 1.255 15 I HN 0.904 nan 8.210 nan 0.000 0.422 16 G N 4.606 113.315 108.800 -0.150 0.000 2.258 16 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.274 16 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.274 16 G C 1.050 175.890 174.900 -0.100 0.000 1.021 16 G CA 0.561 45.580 45.100 -0.135 0.000 0.798 16 G HN 2.122 nan 8.290 nan 0.000 0.507 17 G N -2.150 106.602 108.800 -0.079 0.000 2.162 17 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.260 17 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.260 17 G C 0.229 175.095 174.900 -0.057 0.000 0.976 17 G CA 1.299 46.365 45.100 -0.057 0.000 0.655 17 G HN 1.215 nan 8.290 nan 0.000 0.533 18 Q N -0.829 118.925 119.800 -0.077 0.000 2.297 18 Q HA 0.783 5.119 4.340 -0.006 0.000 0.268 18 Q C -0.020 175.947 176.000 -0.055 0.000 1.045 18 Q CA -0.899 54.864 55.803 -0.067 0.000 0.861 18 Q CB 1.899 30.585 28.738 -0.087 0.000 1.344 18 Q HN 0.303 nan 8.270 nan 0.000 0.452 19 L N 1.481 122.688 121.223 -0.028 0.000 2.317 19 L HA 0.655 4.991 4.340 -0.006 0.000 0.281 19 L C -0.218 176.664 176.870 0.019 0.000 1.024 19 L CA -0.902 53.935 54.840 -0.004 0.000 0.810 19 L CB 0.946 43.008 42.059 0.004 0.000 1.240 19 L HN 0.393 nan 8.230 nan 0.000 0.427 20 R N 1.365 121.899 120.500 0.057 0.000 2.774 20 R HA 0.430 4.767 4.340 -0.006 0.000 0.272 20 R C -1.284 175.090 176.300 0.124 0.000 1.000 20 R CA -0.890 55.282 56.100 0.119 0.000 0.906 20 R CB 2.344 32.787 30.300 0.238 0.000 1.227 20 R HN 0.568 nan 8.270 nan 0.000 0.468 21 E N 0.491 120.752 120.200 0.101 0.000 2.175 21 E HA 0.665 5.012 4.350 -0.006 0.000 0.278 21 E C -1.230 175.390 176.600 0.033 0.000 0.969 21 E CA -0.457 55.980 56.400 0.063 0.000 0.796 21 E CB 1.595 31.315 29.700 0.033 0.000 1.104 21 E HN 0.636 nan 8.360 nan 0.000 0.395 22 A N 3.747 126.571 122.820 0.007 0.000 2.454 22 A HA 0.576 4.892 4.320 -0.006 0.000 0.302 22 A C -1.659 175.879 177.584 -0.076 0.000 1.079 22 A CA -0.737 51.246 52.037 -0.089 0.000 0.731 22 A CB 1.173 20.114 19.000 -0.098 0.000 1.299 22 A HN 0.560 nan 8.150 nan 0.000 0.413 23 L N 1.677 122.832 121.223 -0.114 0.000 2.264 23 L HA 0.410 4.747 4.340 -0.006 0.000 0.289 23 L C -0.358 176.468 176.870 -0.074 0.000 1.044 23 L CA -0.221 54.572 54.840 -0.079 0.000 0.807 23 L CB 0.818 42.828 42.059 -0.082 0.000 1.192 23 L HN 0.635 nan 8.230 nan 0.000 0.425 24 L N 4.979 126.173 121.223 -0.048 0.000 2.704 24 L HA 0.067 4.404 4.340 -0.006 0.000 0.279 24 L C -0.233 176.611 176.870 -0.044 0.000 1.147 24 L CA 0.280 55.095 54.840 -0.041 0.000 0.994 24 L CB -0.279 41.763 42.059 -0.030 0.000 1.332 24 L HN 0.586 nan 8.230 nan 0.000 0.471 25 D N 1.950 122.321 120.400 -0.048 0.000 2.462 25 D HA 0.088 4.725 4.640 -0.006 0.000 0.249 25 D C 1.331 177.609 176.300 -0.036 0.000 1.117 25 D CA -0.365 53.607 54.000 -0.047 0.000 0.900 25 D CB 1.249 42.014 40.800 -0.058 0.000 1.039 25 D HN 0.529 nan 8.370 nan 0.000 0.516 26 T N -0.362 114.172 114.554 -0.032 0.000 3.007 26 T HA -0.028 4.318 4.350 -0.006 0.000 0.270 26 T C 1.726 176.413 174.700 -0.022 0.000 1.107 26 T CA 0.789 62.875 62.100 -0.023 0.000 1.118 26 T CB 0.012 68.868 68.868 -0.020 0.000 0.889 26 T HN 0.288 nan 8.240 nan 0.000 0.506 27 G N 0.613 109.396 108.800 -0.029 0.000 2.985 27 G HA2 0.495 4.451 3.960 -0.006 0.000 0.209 27 G HA3 0.495 4.451 3.960 -0.006 0.000 0.209 27 G C 0.417 175.305 174.900 -0.020 0.000 1.165 27 G CA 0.041 45.126 45.100 -0.026 0.000 0.776 27 G HN 0.832 nan 8.290 nan 0.000 0.541 28 A N 0.448 123.255 122.820 -0.022 0.000 2.271 28 A HA 0.533 4.850 4.320 -0.006 0.000 0.317 28 A C 0.671 178.251 177.584 -0.007 0.000 1.245 28 A CA -0.532 51.495 52.037 -0.017 0.000 0.857 28 A CB 0.922 19.905 19.000 -0.029 0.000 1.175 28 A HN 0.069 nan 8.150 nan 0.000 0.512 29 D N 1.065 121.466 120.400 0.001 0.000 2.149 29 D HA -0.052 4.585 4.640 -0.006 0.000 0.201 29 D C -0.099 176.210 176.300 0.015 0.000 0.972 29 D CA 1.371 55.376 54.000 0.008 0.000 0.835 29 D CB 0.271 41.078 40.800 0.012 0.000 0.966 29 D HN 0.616 nan 8.370 nan 0.000 0.476 30 D N -0.138 120.271 120.400 0.016 0.000 2.414 30 D HA 0.295 4.932 4.640 -0.006 0.000 0.241 30 D C -0.208 176.104 176.300 0.021 0.000 1.008 30 D CA -0.307 53.710 54.000 0.028 0.000 1.001 30 D CB 1.529 42.353 40.800 0.040 0.000 1.277 30 D HN -0.267 nan 8.370 nan 0.000 0.538 31 T N 0.838 115.420 114.554 0.047 0.000 2.824 31 T HA 0.627 4.974 4.350 -0.006 0.000 0.280 31 T C -0.109 174.636 174.700 0.076 0.000 0.995 31 T CA -0.493 61.634 62.100 0.045 0.000 1.009 31 T CB 0.796 69.738 68.868 0.123 0.000 0.955 31 T HN 0.265 nan 8.240 nan 0.000 0.452 32 I N 2.566 123.120 120.570 -0.027 0.000 2.752 32 I HA 0.630 4.797 4.170 -0.006 0.000 0.295 32 I C -1.898 174.142 176.117 -0.128 0.000 1.219 32 I CA -1.071 60.250 61.300 0.035 0.000 1.030 32 I CB 1.509 39.514 38.000 0.008 0.000 1.259 32 I HN 0.507 nan 8.210 nan 0.000 0.423 33 F N 4.606 124.549 119.950 -0.012 0.000 2.546 33 F HA 0.401 4.925 4.527 -0.005 0.000 0.320 33 F C 1.068 176.851 175.800 -0.028 0.000 1.076 33 F CA -0.468 57.519 58.000 -0.023 0.000 0.928 33 F CB 1.931 40.911 39.000 -0.035 0.000 1.189 33 F HN 0.573 nan 8.300 nan 0.000 0.465 34 E N 0.723 120.999 120.200 0.126 0.000 2.012 34 E HA -0.154 4.192 4.350 -0.006 0.000 0.197 34 E C -0.089 176.543 176.600 0.054 0.000 1.007 34 E CA 1.609 58.044 56.400 0.058 0.000 0.816 34 E CB 0.206 29.927 29.700 0.034 0.000 0.762 34 E HN 0.349 nan 8.360 nan 0.000 0.451 35 E N 0.205 120.441 120.200 0.061 0.000 2.409 35 E HA 0.296 4.643 4.350 -0.006 0.000 0.259 35 E C -1.118 175.479 176.600 -0.006 0.000 0.932 35 E CA -0.310 56.099 56.400 0.015 0.000 0.809 35 E CB 1.028 30.730 29.700 0.002 0.000 1.341 35 E HN 0.383 nan 8.360 nan 0.000 0.405 36 I N -0.779 119.758 120.570 -0.054 0.000 2.828 36 I HA 0.626 4.792 4.170 -0.006 0.000 0.302 36 I C -0.013 176.009 176.117 -0.157 0.000 1.101 36 I CA -1.136 60.089 61.300 -0.126 0.000 1.031 36 I CB 2.362 40.224 38.000 -0.231 0.000 1.231 36 I HN 0.161 nan 8.210 nan 0.000 0.427 37 S N 5.717 121.328 115.700 -0.148 0.000 2.415 37 S HA 0.640 5.106 4.470 -0.006 0.000 0.313 37 S C -0.504 173.969 174.600 -0.212 0.000 1.067 37 S CA -0.695 57.419 58.200 -0.144 0.000 1.099 37 S CB 0.042 63.195 63.200 -0.079 0.000 0.991 37 S HN 0.548 nan 8.310 nan 0.000 0.491 38 L N 4.436 125.446 121.223 -0.356 0.000 2.334 38 L HA 0.619 4.955 4.340 -0.006 0.000 0.275 38 L C -1.751 174.990 176.870 -0.215 0.000 1.036 38 L CA -2.157 52.419 54.840 -0.441 0.000 0.807 38 L CB 1.391 42.880 42.059 -0.951 0.000 1.231 38 L HN 0.465 nan 8.230 nan 0.000 0.438 39 P HA 0.445 nan 4.420 nan 0.000 0.279 39 P C -0.053 177.373 177.300 0.209 0.000 1.276 39 P CA 0.072 63.216 63.100 0.073 0.000 0.801 39 P CB 1.333 33.053 31.700 0.033 0.000 1.127 40 G N 0.150 109.075 108.800 0.209 0.000 2.782 40 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.228 40 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.228 40 G C -0.520 174.553 174.900 0.288 0.000 1.372 40 G CA -0.520 44.709 45.100 0.215 0.000 0.862 40 G HN 0.769 nan 8.290 nan 0.000 0.547 41 R N -0.191 120.394 120.500 0.142 0.000 2.679 41 R HA 0.664 5.001 4.340 -0.006 0.000 0.269 41 R C 0.646 176.940 176.300 -0.011 0.000 1.076 41 R CA 0.638 56.732 56.100 -0.010 0.000 1.160 41 R CB 0.384 30.625 30.300 -0.099 0.000 1.054 41 R HN 0.759 nan 8.270 nan 0.000 0.507 42 W N -0.330 120.801 121.300 -0.281 0.000 3.042 42 W HA 0.560 5.217 4.660 -0.005 0.000 0.342 42 W C -1.430 174.933 176.519 -0.261 0.000 1.240 42 W CA -0.997 56.054 57.345 -0.489 0.000 1.166 42 W CB 0.809 29.631 29.460 -1.063 0.000 1.469 42 W HN 0.277 nan 8.180 nan 0.000 0.579 43 K N 1.383 121.840 120.400 0.096 0.000 2.426 43 K HA 0.416 4.733 4.320 -0.006 0.000 0.254 43 K C -2.620 174.126 176.600 0.244 0.000 0.936 43 K CA -1.731 54.581 56.287 0.041 0.000 0.801 43 K CB 2.546 35.046 32.500 0.000 0.000 1.139 43 K HN -0.133 nan 8.250 nan 0.000 0.424 44 P HA -0.011 nan 4.420 nan 0.000 0.266 44 P C -1.228 176.162 177.300 0.151 0.000 1.195 44 P CA 0.045 63.316 63.100 0.285 0.000 0.768 44 P CB 0.532 32.354 31.700 0.205 0.000 0.838 45 K N 2.588 123.067 120.400 0.133 0.000 2.546 45 K HA 0.562 4.878 4.320 -0.006 0.000 0.264 45 K C -1.711 174.943 176.600 0.089 0.000 0.937 45 K CA -0.692 55.649 56.287 0.090 0.000 0.833 45 K CB 1.341 33.891 32.500 0.082 0.000 1.378 45 K HN 0.225 nan 8.250 nan 0.000 0.432 46 I N 5.539 126.155 120.570 0.077 0.000 2.410 46 I HA 0.370 4.536 4.170 -0.006 0.000 0.286 46 I C -0.147 176.023 176.117 0.088 0.000 1.009 46 I CA -0.658 60.703 61.300 0.102 0.000 1.111 46 I CB 1.508 39.565 38.000 0.094 0.000 1.262 46 I HN 0.494 nan 8.210 nan 0.000 0.443 47 I N 2.542 123.176 120.570 0.107 0.000 2.707 47 I HA 0.958 5.125 4.170 -0.006 0.000 0.309 47 I C 0.065 176.256 176.117 0.122 0.000 1.001 47 I CA -0.575 60.777 61.300 0.087 0.000 1.129 47 I CB 1.922 39.960 38.000 0.064 0.000 1.308 47 I HN 0.551 nan 8.210 nan 0.000 0.466 48 G N 1.816 110.672 108.800 0.093 0.000 2.566 48 G HA2 0.717 4.673 3.960 -0.006 0.000 0.311 48 G HA3 0.717 4.673 3.960 -0.006 0.000 0.311 48 G C -0.750 174.189 174.900 0.064 0.000 1.322 48 G CA -0.601 44.566 45.100 0.111 0.000 0.969 48 G HN 1.101 nan 8.290 nan 0.000 0.490 49 G N -0.098 108.737 108.800 0.057 0.000 2.975 49 G HA2 0.533 4.490 3.960 -0.006 0.000 0.291 49 G HA3 0.533 4.490 3.960 -0.006 0.000 0.291 49 G C -0.812 174.101 174.900 0.022 0.000 1.334 49 G CA -0.982 44.134 45.100 0.026 0.000 0.843 49 G HN 0.690 nan 8.290 nan 0.000 0.548 50 I N 1.390 121.963 120.570 0.005 0.000 2.517 50 I HA 0.332 4.499 4.170 -0.006 0.000 0.285 50 I C 1.439 177.554 176.117 -0.003 0.000 1.106 50 I CA 1.919 63.220 61.300 0.001 0.000 1.402 50 I CB 0.899 38.894 38.000 -0.009 0.000 1.399 50 I HN 1.063 nan 8.210 nan 0.000 0.535 51 G N 3.768 112.569 108.800 0.001 0.000 2.213 51 G HA2 -0.053 3.903 3.960 -0.006 0.000 0.236 51 G HA3 -0.053 3.903 3.960 -0.006 0.000 0.236 51 G C 0.345 175.235 174.900 -0.018 0.000 0.991 51 G CA -0.245 44.848 45.100 -0.011 0.000 0.629 51 G HN 1.368 nan 8.290 nan 0.000 0.517 52 G N -1.181 107.623 108.800 0.007 0.000 2.356 52 G HA2 0.615 4.572 3.960 -0.006 0.000 0.288 52 G HA3 0.615 4.572 3.960 -0.006 0.000 0.288 52 G C -0.667 174.273 174.900 0.066 0.000 1.302 52 G CA -0.100 45.002 45.100 0.004 0.000 0.887 52 G HN 1.697 nan 8.290 nan 0.000 0.521 53 F N -0.316 119.633 119.950 -0.001 0.000 2.538 53 F HA 0.905 5.430 4.527 -0.003 0.000 0.325 53 F C -0.008 175.794 175.800 0.002 0.000 1.066 53 F CA -1.541 56.459 58.000 0.001 0.000 0.946 53 F CB 1.709 40.712 39.000 0.004 0.000 1.199 53 F HN 0.716 nan 8.300 nan 0.000 0.473 54 I N -0.088 120.565 120.570 0.140 0.000 2.769 54 I HA 0.554 4.721 4.170 -0.006 0.000 0.298 54 I C -1.129 175.067 176.117 0.131 0.000 1.128 54 I CA -1.206 60.123 61.300 0.049 0.000 1.031 54 I CB 2.151 40.144 38.000 -0.011 0.000 1.235 54 I HN 0.505 nan 8.210 nan 0.000 0.423 55 K N 4.479 124.943 120.400 0.106 0.000 2.234 55 K HA 0.617 4.933 4.320 -0.006 0.000 0.282 55 K C -0.751 175.880 176.600 0.051 0.000 1.039 55 K CA -0.202 56.148 56.287 0.104 0.000 0.928 55 K CB 1.518 34.083 32.500 0.108 0.000 1.039 55 K HN 0.709 nan 8.250 nan 0.000 0.470 56 V N 1.034 120.978 119.914 0.050 0.000 3.160 56 V HA 0.644 4.761 4.120 -0.006 0.000 0.310 56 V C -0.562 175.521 176.094 -0.018 0.000 1.181 56 V CA -1.259 61.044 62.300 0.005 0.000 1.047 56 V CB 1.859 33.701 31.823 0.032 0.000 1.068 56 V HN 0.686 nan 8.190 nan 0.000 0.441 57 R N 1.218 121.644 120.500 -0.123 0.000 2.368 57 R HA 0.528 4.865 4.340 -0.006 0.000 0.302 57 R C -0.693 175.599 176.300 -0.015 0.000 1.002 57 R CA -0.467 55.496 56.100 -0.230 0.000 0.929 57 R CB 1.584 31.408 30.300 -0.792 0.000 1.073 57 R HN 0.877 nan 8.270 nan 0.000 0.464 58 Q N 3.218 123.045 119.800 0.044 0.000 2.368 58 Q HA 0.238 4.575 4.340 -0.006 0.000 0.263 58 Q C -1.593 174.423 176.000 0.028 0.000 1.009 58 Q CA -0.556 55.298 55.803 0.086 0.000 0.818 58 Q CB 0.873 29.669 28.738 0.095 0.000 1.239 58 Q HN 0.522 nan 8.270 nan 0.000 0.464 59 Y N 2.134 122.511 120.300 0.128 0.000 2.341 59 Y HA 0.344 4.890 4.550 -0.006 0.000 0.337 59 Y C -0.038 175.911 175.900 0.082 0.000 1.014 59 Y CA -0.668 57.505 58.100 0.120 0.000 1.111 59 Y CB 1.400 39.909 38.460 0.083 0.000 1.194 59 Y HN 0.557 nan 8.280 nan 0.000 0.462 60 D N 1.773 122.296 120.400 0.206 0.000 2.326 60 D HA 0.199 4.836 4.640 -0.006 0.000 0.251 60 D C -0.447 175.923 176.300 0.116 0.000 1.023 60 D CA -0.492 53.588 54.000 0.133 0.000 0.966 60 D CB 1.178 42.031 40.800 0.089 0.000 1.156 60 D HN 0.571 nan 8.370 nan 0.000 0.494 61 Q N -0.134 119.716 119.800 0.082 0.000 2.439 61 Q HA -0.170 4.167 4.340 -0.006 0.000 0.325 61 Q C -0.581 175.453 176.000 0.057 0.000 1.372 61 Q CA 0.407 56.247 55.803 0.062 0.000 0.909 61 Q CB -0.947 27.823 28.738 0.054 0.000 1.167 61 Q HN 0.322 nan 8.270 nan 0.000 0.418 62 I N 1.104 121.707 120.570 0.054 0.000 2.312 62 I HA 0.297 4.464 4.170 -0.006 0.000 0.290 62 I C -1.950 174.167 176.117 0.001 0.000 1.008 62 I CA -2.535 58.777 61.300 0.019 0.000 1.226 62 I CB 0.852 38.852 38.000 -0.000 0.000 1.371 62 I HN -0.068 nan 8.210 nan 0.000 0.468 63 P HA 0.298 nan 4.420 nan 0.000 0.268 63 P C -0.458 176.827 177.300 -0.026 0.000 1.204 63 P CA 0.090 63.185 63.100 -0.009 0.000 0.768 63 P CB 0.867 32.560 31.700 -0.012 0.000 0.842 64 I N 1.274 121.841 120.570 -0.005 0.000 2.586 64 I HA 0.247 4.413 4.170 -0.006 0.000 0.288 64 I C -0.906 175.228 176.117 0.027 0.000 1.147 64 I CA -0.781 60.516 61.300 -0.006 0.000 1.047 64 I CB 1.741 39.745 38.000 0.007 0.000 1.244 64 I HN 0.196 nan 8.210 nan 0.000 0.429 65 E N 8.367 128.582 120.200 0.025 0.000 2.046 65 E HA 0.437 4.784 4.350 -0.006 0.000 0.279 65 E C -1.276 175.369 176.600 0.075 0.000 0.989 65 E CA -0.562 55.868 56.400 0.051 0.000 0.798 65 E CB 0.926 30.645 29.700 0.032 0.000 1.086 65 E HN 0.553 nan 8.360 nan 0.000 0.399 66 I N 4.679 125.311 120.570 0.103 0.000 2.312 66 I HA 0.119 4.285 4.170 -0.006 0.000 0.290 66 I C 0.345 176.550 176.117 0.147 0.000 1.008 66 I CA -0.778 60.583 61.300 0.101 0.000 1.226 66 I CB 1.329 39.369 38.000 0.067 0.000 1.371 66 I HN 0.763 nan 8.210 nan 0.000 0.468 67 C N 6.026 125.402 119.300 0.127 0.000 4.114 67 C HA -0.200 4.256 4.460 -0.006 0.000 0.300 67 C C 1.544 176.696 174.990 0.270 0.000 1.423 67 C CA 0.718 59.832 59.018 0.159 0.000 2.034 67 C CB -2.347 25.463 27.740 0.118 0.000 1.299 67 C HN 1.333 nan 8.230 nan 0.000 0.727 68 G N 0.058 108.957 108.800 0.166 0.000 2.176 68 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.253 68 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.253 68 G C -0.358 174.517 174.900 -0.042 0.000 0.979 68 G CA 0.720 45.850 45.100 0.050 0.000 0.641 68 G HN 1.138 nan 8.290 nan 0.000 0.530 69 H N 0.320 119.400 119.070 0.016 0.000 2.466 69 H HA 0.611 5.163 4.556 -0.005 0.000 0.338 69 H C 0.120 175.458 175.328 0.016 0.000 1.091 69 H CA -0.490 55.567 56.048 0.016 0.000 1.207 69 H CB 1.177 30.950 29.762 0.018 0.000 1.466 69 H HN 0.162 nan 8.280 nan 0.000 0.493 70 K N 2.914 123.376 120.400 0.103 0.000 2.234 70 K HA 0.453 4.769 4.320 -0.006 0.000 0.277 70 K C -0.497 176.143 176.600 0.066 0.000 1.038 70 K CA -0.642 55.684 56.287 0.066 0.000 0.888 70 K CB 1.186 33.704 32.500 0.031 0.000 1.091 70 K HN 0.439 nan 8.250 nan 0.000 0.467 71 V N 0.478 120.427 119.914 0.059 0.000 3.160 71 V HA 0.663 4.780 4.120 -0.006 0.000 0.310 71 V C -0.827 175.291 176.094 0.039 0.000 1.181 71 V CA -1.136 61.194 62.300 0.050 0.000 1.047 71 V CB 2.041 33.896 31.823 0.054 0.000 1.068 71 V HN 0.764 nan 8.190 nan 0.000 0.441 72 I N 0.627 121.219 120.570 0.037 0.000 2.569 72 I HA 0.898 5.065 4.170 -0.006 0.000 0.290 72 I C -0.018 176.124 176.117 0.042 0.000 1.088 72 I CA 0.154 61.475 61.300 0.035 0.000 1.047 72 I CB 1.648 39.666 38.000 0.030 0.000 1.237 72 I HN 1.260 nan 8.210 nan 0.000 0.421 73 G N 3.637 112.467 108.800 0.049 0.000 2.489 73 G HA2 0.290 4.246 3.960 -0.006 0.000 0.305 73 G HA3 0.290 4.246 3.960 -0.006 0.000 0.305 73 G C -1.400 173.545 174.900 0.075 0.000 1.311 73 G CA -0.504 44.631 45.100 0.058 0.000 0.813 73 G HN 0.414 nan 8.290 nan 0.000 0.480 74 T N 0.619 115.222 114.554 0.083 0.000 2.779 74 T HA 0.490 4.836 4.350 -0.006 0.000 0.296 74 T C -0.131 174.645 174.700 0.126 0.000 0.938 74 T CA 0.051 62.215 62.100 0.107 0.000 1.119 74 T CB 1.084 70.008 68.868 0.093 0.000 0.891 74 T HN 0.502 nan 8.240 nan 0.000 0.526 75 V N 5.429 125.438 119.914 0.158 0.000 2.540 75 V HA 0.447 4.563 4.120 -0.006 0.000 0.302 75 V C -0.056 176.173 176.094 0.224 0.000 1.035 75 V CA -0.918 61.490 62.300 0.180 0.000 0.873 75 V CB 1.674 33.562 31.823 0.109 0.000 0.992 75 V HN 0.734 nan 8.190 nan 0.000 0.428 76 L N 4.657 126.007 121.223 0.213 0.000 2.343 76 L HA 0.707 5.044 4.340 -0.006 0.000 0.275 76 L C -0.725 176.262 176.870 0.195 0.000 1.056 76 L CA -0.807 54.146 54.840 0.188 0.000 0.804 76 L CB 1.907 44.039 42.059 0.123 0.000 1.203 76 L HN 0.356 nan 8.230 nan 0.000 0.440 77 V N 1.575 121.581 119.914 0.152 0.000 2.443 77 V HA 0.873 4.990 4.120 -0.006 0.000 0.293 77 V C 0.193 176.304 176.094 0.028 0.000 1.021 77 V CA -0.343 62.017 62.300 0.100 0.000 0.848 77 V CB 1.213 33.076 31.823 0.068 0.000 0.998 77 V HN 0.978 nan 8.190 nan 0.000 0.424 78 G N 4.606 113.423 108.800 0.029 0.000 2.550 78 G HA2 0.585 4.542 3.960 -0.006 0.000 0.293 78 G HA3 0.585 4.542 3.960 -0.006 0.000 0.293 78 G C -3.198 171.701 174.900 -0.002 0.000 1.402 78 G CA -0.897 44.202 45.100 -0.002 0.000 0.784 78 G HN 0.370 nan 8.290 nan 0.000 0.482 79 P HA 0.148 nan 4.420 nan 0.000 0.245 79 P C -0.065 177.221 177.300 -0.023 0.000 1.670 79 P CA 0.618 63.706 63.100 -0.020 0.000 1.146 79 P CB -0.055 31.628 31.700 -0.029 0.000 1.954 80 T N 2.228 116.771 114.554 -0.020 0.000 2.855 80 T HA 0.461 4.808 4.350 -0.006 0.000 0.281 80 T C -1.924 172.756 174.700 -0.034 0.000 1.007 80 T CA -2.409 59.673 62.100 -0.031 0.000 1.009 80 T CB 1.328 70.171 68.868 -0.041 0.000 0.983 80 T HN -0.069 nan 8.240 nan 0.000 0.455 81 P HA 0.336 nan 4.420 nan 0.000 0.237 81 P C -0.563 176.712 177.300 -0.041 0.000 1.178 81 P CA 0.132 63.211 63.100 -0.035 0.000 0.766 81 P CB 0.285 31.964 31.700 -0.035 0.000 0.876 82 A N -0.691 122.094 122.820 -0.058 0.000 2.577 82 A HA 0.415 4.731 4.320 -0.006 0.000 0.297 82 A C -1.134 176.369 177.584 -0.136 0.000 1.060 82 A CA -0.764 51.227 52.037 -0.078 0.000 0.697 82 A CB 0.685 19.642 19.000 -0.072 0.000 1.281 82 A HN -0.214 nan 8.150 nan 0.000 0.402 83 N N 0.592 119.182 118.700 -0.185 0.000 2.497 83 N HA 0.385 5.122 4.740 -0.006 0.000 0.268 83 N C -0.789 174.472 175.510 -0.415 0.000 1.171 83 N CA 0.183 52.986 53.050 -0.413 0.000 0.948 83 N CB 1.600 39.805 38.487 -0.469 0.000 1.069 83 N HN 0.382 nan 8.380 nan 0.000 0.460 84 V N 3.686 123.312 119.914 -0.481 0.000 2.588 84 V HA 0.354 4.471 4.120 -0.006 0.000 0.304 84 V C -0.090 175.824 176.094 -0.299 0.000 1.042 84 V CA -0.831 61.290 62.300 -0.298 0.000 0.877 84 V CB 2.047 33.765 31.823 -0.175 0.000 0.996 84 V HN 0.437 nan 8.190 nan 0.000 0.425 85 I N 4.570 125.032 120.570 -0.181 0.000 2.304 85 I HA 0.446 4.613 4.170 -0.006 0.000 0.291 85 I C 0.910 176.999 176.117 -0.046 0.000 1.018 85 I CA 0.263 61.514 61.300 -0.081 0.000 1.260 85 I CB 0.938 38.918 38.000 -0.033 0.000 1.390 85 I HN 0.684 nan 8.210 nan 0.000 0.475 86 G N 5.462 114.251 108.800 -0.019 0.000 2.522 86 G HA2 0.377 4.334 3.960 -0.006 0.000 0.304 86 G HA3 0.377 4.334 3.960 -0.006 0.000 0.304 86 G C 0.852 175.752 174.900 -0.000 0.000 1.210 86 G CA -0.541 44.552 45.100 -0.011 0.000 0.960 86 G HN 0.597 nan 8.290 nan 0.000 0.497 87 R N 0.117 120.617 120.500 0.000 0.000 2.127 87 R HA -0.144 4.193 4.340 -0.006 0.000 0.238 87 R C 2.432 178.739 176.300 0.012 0.000 1.134 87 R CA 1.467 57.570 56.100 0.004 0.000 0.975 87 R CB -0.139 30.163 30.300 0.004 0.000 0.865 87 R HN 0.720 nan 8.270 nan 0.000 0.447 88 N N 0.735 119.446 118.700 0.019 0.000 2.272 88 N HA -0.195 4.541 4.740 -0.006 0.000 0.185 88 N C 1.297 176.825 175.510 0.030 0.000 1.014 88 N CA 1.424 54.490 53.050 0.027 0.000 0.870 88 N CB -0.039 38.470 38.487 0.036 0.000 0.975 88 N HN 0.184 nan 8.380 nan 0.000 0.433 89 L N -0.050 121.191 121.223 0.030 0.000 2.500 89 L HA 0.341 4.678 4.340 -0.006 0.000 0.219 89 L C 2.543 179.422 176.870 0.014 0.000 1.057 89 L CA 0.357 55.217 54.840 0.032 0.000 0.854 89 L CB -0.507 41.582 42.059 0.051 0.000 1.078 89 L HN -0.009 nan 8.230 nan 0.000 0.480 90 M N -0.597 119.006 119.600 0.004 0.000 2.149 90 M HA -0.213 4.264 4.480 -0.006 0.000 0.261 90 M C 2.105 178.397 176.300 -0.013 0.000 1.064 90 M CA 2.306 57.599 55.300 -0.012 0.000 1.102 90 M CB -0.404 32.188 32.600 -0.013 0.000 1.369 90 M HN 0.428 nan 8.290 nan 0.000 0.408 91 T N -2.183 112.370 114.554 -0.001 0.000 2.867 91 T HA -0.138 4.208 4.350 -0.006 0.000 0.268 91 T C 1.719 176.421 174.700 0.004 0.000 1.057 91 T CA 0.807 62.908 62.100 0.002 0.000 1.136 91 T CB -0.354 68.519 68.868 0.008 0.000 0.874 91 T HN 0.346 nan 8.240 nan 0.000 0.466 92 Q N 1.432 121.237 119.800 0.009 0.000 2.096 92 Q HA -0.021 4.315 4.340 -0.006 0.000 0.204 92 Q C 2.516 178.524 176.000 0.012 0.000 0.982 92 Q CA 1.601 57.414 55.803 0.017 0.000 0.850 92 Q CB -0.440 28.314 28.738 0.026 0.000 0.901 92 Q HN 0.881 nan 8.270 nan 0.000 0.422 93 I N -4.459 116.100 120.570 -0.018 0.000 3.883 93 I HA 0.351 4.517 4.170 -0.006 0.000 0.326 93 I C 0.860 176.935 176.117 -0.070 0.000 1.283 93 I CA 0.680 61.940 61.300 -0.067 0.000 1.161 93 I CB 0.100 37.986 38.000 -0.191 0.000 1.012 93 I HN 0.161 nan 8.210 nan 0.000 0.421 94 G N 1.679 110.458 108.800 -0.035 0.000 2.142 94 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.225 94 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.225 94 G C 0.140 175.024 174.900 -0.026 0.000 1.015 94 G CA -0.097 44.992 45.100 -0.018 0.000 0.716 94 G HN 0.515 nan 8.290 nan 0.000 0.508 95 C N 1.561 120.839 119.300 -0.037 0.000 2.653 95 C HA 0.673 5.130 4.460 -0.006 0.000 0.421 95 C C 1.177 176.161 174.990 -0.010 0.000 1.334 95 C CA 0.541 59.541 59.018 -0.030 0.000 1.885 95 C CB -0.267 27.452 27.740 -0.036 0.000 2.645 95 C HN 0.929 nan 8.230 nan 0.000 0.601 96 T N 1.256 115.809 114.554 -0.001 0.000 2.906 96 T HA 0.671 5.018 4.350 -0.006 0.000 0.295 96 T C -0.793 173.923 174.700 0.027 0.000 1.075 96 T CA -0.812 61.296 62.100 0.012 0.000 1.005 96 T CB 0.854 69.728 68.868 0.010 0.000 1.136 96 T HN 0.480 nan 8.240 nan 0.000 0.498 97 L N 1.839 123.092 121.223 0.050 0.000 2.334 97 L HA 0.549 4.886 4.340 -0.006 0.000 0.277 97 L C -0.441 176.507 176.870 0.129 0.000 1.075 97 L CA -0.785 54.111 54.840 0.093 0.000 0.804 97 L CB 1.019 43.148 42.059 0.118 0.000 1.174 97 L HN 0.744 nan 8.230 nan 0.000 0.438 98 N N 3.136 121.936 118.700 0.168 0.000 2.249 98 N HA 0.767 5.504 4.740 -0.006 0.000 0.296 98 N C -1.145 174.536 175.510 0.285 0.000 1.051 98 N CA -0.416 52.712 53.050 0.131 0.000 0.815 98 N CB 2.088 40.612 38.487 0.061 0.000 1.487 98 N HN 0.424 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.947 119.950 -0.005 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574