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 2q63_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIAVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLM 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 2.430 122.248 119.800 0.030 0.000 2.293 2 Q HA 0.663 5.002 4.340 -0.001 0.000 0.261 2 Q C -1.092 174.931 176.000 0.039 0.000 0.960 2 Q CA -0.763 55.060 55.803 0.032 0.000 0.882 2 Q CB 1.309 30.070 28.738 0.040 0.000 1.275 2 Q HN 0.496 nan 8.270 nan 0.000 0.445 3 I N 3.992 124.583 120.570 0.034 0.000 2.382 3 I HA 0.250 4.419 4.170 -0.001 0.000 0.286 3 I C 0.438 176.583 176.117 0.046 0.000 1.002 3 I CA -0.761 60.563 61.300 0.040 0.000 1.135 3 I CB 1.756 39.769 38.000 0.022 0.000 1.288 3 I HN 0.704 nan 8.210 nan 0.000 0.448 4 T N 3.404 118.010 114.554 0.086 0.000 2.788 4 T HA 0.462 4.812 4.350 -0.001 0.000 0.287 4 T C 0.426 175.147 174.700 0.035 0.000 1.007 4 T CA -0.489 61.669 62.100 0.097 0.000 1.005 4 T CB 1.361 70.409 68.868 0.300 0.000 1.012 4 T HN 0.501 nan 8.240 nan 0.000 0.530 5 L N -0.163 120.980 121.223 -0.133 0.000 3.066 5 L HA 0.332 4.672 4.340 -0.001 0.000 0.265 5 L C 0.953 177.697 176.870 -0.209 0.000 1.232 5 L CA -0.548 54.190 54.840 -0.170 0.000 1.031 5 L CB -0.083 41.847 42.059 -0.215 0.000 1.379 5 L HN 0.765 nan 8.230 nan 0.000 0.563 6 W N 0.112 121.408 121.300 -0.007 0.000 2.402 6 W HA -0.031 4.629 4.660 -0.001 0.000 0.286 6 W C 1.333 177.848 176.519 -0.007 0.000 1.221 6 W CA 0.301 57.641 57.345 -0.007 0.000 1.257 6 W CB 0.179 29.637 29.460 -0.005 0.000 1.120 6 W HN 0.134 nan 8.180 nan 0.000 0.551 7 Q N -0.073 119.841 119.800 0.191 0.000 2.378 7 Q HA 0.350 4.690 4.340 -0.001 0.000 0.276 7 Q C -0.072 175.957 176.000 0.049 0.000 1.083 7 Q CA -1.096 54.769 55.803 0.104 0.000 0.856 7 Q CB 1.085 29.881 28.738 0.096 0.000 1.383 7 Q HN 0.007 nan 8.270 nan 0.000 0.458 8 R N 1.880 122.398 120.500 0.030 0.000 2.585 8 R HA 0.068 4.407 4.340 -0.001 0.000 0.275 8 R C -1.822 174.487 176.300 0.014 0.000 1.018 8 R CA -0.853 55.254 56.100 0.011 0.000 1.072 8 R CB -0.220 30.085 30.300 0.007 0.000 0.953 8 R HN 0.239 nan 8.270 nan 0.000 0.419 9 P HA 0.098 nan 4.420 nan 0.000 0.231 9 P C -0.687 176.615 177.300 0.003 0.000 1.811 9 P CA 0.119 63.222 63.100 0.005 0.000 1.051 9 P CB 0.134 31.831 31.700 -0.005 0.000 1.951 10 L N 2.807 124.034 121.223 0.008 0.000 2.326 10 L HA 0.456 4.796 4.340 -0.001 0.000 0.278 10 L C 0.831 177.706 176.870 0.008 0.000 1.092 10 L CA -0.769 54.075 54.840 0.006 0.000 0.810 10 L CB 1.482 43.546 42.059 0.008 0.000 1.153 10 L HN 0.111 nan 8.230 nan 0.000 0.439 11 V N -0.618 119.300 119.914 0.006 0.000 3.040 11 V HA 0.575 4.694 4.120 -0.001 0.000 0.312 11 V C -0.085 176.015 176.094 0.010 0.000 1.115 11 V CA -0.654 61.652 62.300 0.010 0.000 0.998 11 V CB 1.854 33.681 31.823 0.007 0.000 1.042 11 V HN 0.632 nan 8.190 nan 0.000 0.433 12 T N 4.864 119.427 114.554 0.015 0.000 2.817 12 T HA 0.634 4.983 4.350 -0.001 0.000 0.293 12 T C 0.032 174.741 174.700 0.016 0.000 0.964 12 T CA 0.087 62.194 62.100 0.013 0.000 1.085 12 T CB 0.318 69.195 68.868 0.015 0.000 0.921 12 T HN 0.906 nan 8.240 nan 0.000 0.502 13 I N 0.029 120.604 120.570 0.009 0.000 2.693 13 I HA 0.731 4.900 4.170 -0.001 0.000 0.303 13 I C -0.591 175.529 176.117 0.004 0.000 1.025 13 I CA -1.191 60.114 61.300 0.009 0.000 1.086 13 I CB 2.149 40.151 38.000 0.004 0.000 1.268 13 I HN 0.351 nan 8.210 nan 0.000 0.440 14 K N 5.643 126.046 120.400 0.005 0.000 2.413 14 K HA 0.671 4.991 4.320 -0.001 0.000 0.257 14 K C -1.838 174.758 176.600 -0.007 0.000 0.946 14 K CA -0.669 55.616 56.287 -0.002 0.000 0.823 14 K CB 2.137 34.637 32.500 0.001 0.000 1.109 14 K HN 0.829 nan 8.250 nan 0.000 0.427 15 I N 2.222 122.782 120.570 -0.018 0.000 2.644 15 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 15 I C 0.327 176.420 176.117 -0.040 0.000 1.180 15 I CA 0.063 61.345 61.300 -0.029 0.000 1.040 15 I CB 1.822 39.800 38.000 -0.037 0.000 1.255 15 I HN 0.843 nan 8.210 nan 0.000 0.422 16 G N 4.765 113.539 108.800 -0.043 0.000 2.341 16 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.292 16 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.292 16 G C 1.067 175.947 174.900 -0.033 0.000 1.021 16 G CA 0.661 45.733 45.100 -0.047 0.000 0.905 16 G HN 2.162 nan 8.290 nan 0.000 0.508 17 G N -2.149 106.638 108.800 -0.023 0.000 2.179 17 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 17 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 17 G C 0.266 175.156 174.900 -0.017 0.000 0.977 17 G CA 1.108 46.198 45.100 -0.017 0.000 0.641 17 G HN 1.126 nan 8.290 nan 0.000 0.533 18 Q N -0.445 119.342 119.800 -0.022 0.000 2.266 18 Q HA 0.703 5.043 4.340 -0.001 0.000 0.261 18 Q C 0.011 176.001 176.000 -0.016 0.000 0.985 18 Q CA -0.764 55.027 55.803 -0.020 0.000 0.873 18 Q CB 1.750 30.472 28.738 -0.028 0.000 1.306 18 Q HN 0.355 nan 8.270 nan 0.000 0.447 19 L N 2.203 123.418 121.223 -0.012 0.000 2.275 19 L HA 0.522 4.862 4.340 -0.001 0.000 0.288 19 L C -0.188 176.676 176.870 -0.010 0.000 1.046 19 L CA -0.334 54.501 54.840 -0.008 0.000 0.805 19 L CB 0.647 42.703 42.059 -0.005 0.000 1.193 19 L HN 0.403 nan 8.230 nan 0.000 0.426 20 K N 1.975 122.370 120.400 -0.009 0.000 2.444 20 K HA 0.521 4.840 4.320 -0.001 0.000 0.252 20 K C -1.201 175.397 176.600 -0.005 0.000 0.993 20 K CA -0.920 55.361 56.287 -0.009 0.000 0.847 20 K CB 2.739 35.230 32.500 -0.015 0.000 1.340 20 K HN 0.428 nan 8.250 nan 0.000 0.446 21 E N 0.364 120.561 120.200 -0.005 0.000 2.204 21 E HA 0.612 4.961 4.350 -0.001 0.000 0.276 21 E C -1.577 175.021 176.600 -0.004 0.000 0.974 21 E CA -0.601 55.798 56.400 -0.002 0.000 0.815 21 E CB 1.664 31.364 29.700 -0.000 0.000 1.119 21 E HN 0.596 nan 8.360 nan 0.000 0.393 22 A N 3.155 125.974 122.820 -0.002 0.000 2.539 22 A HA 0.563 4.883 4.320 -0.001 0.000 0.296 22 A C -1.835 175.747 177.584 -0.003 0.000 1.073 22 A CA -0.740 51.295 52.037 -0.004 0.000 0.700 22 A CB 1.198 20.196 19.000 -0.004 0.000 1.296 22 A HN 0.529 nan 8.150 nan 0.000 0.405 23 L N 1.686 122.907 121.223 -0.005 0.000 2.282 23 L HA 0.582 4.922 4.340 -0.001 0.000 0.288 23 L C -0.833 176.032 176.870 -0.008 0.000 1.033 23 L CA -0.286 54.550 54.840 -0.005 0.000 0.807 23 L CB 0.784 42.839 42.059 -0.006 0.000 1.209 23 L HN 0.602 nan 8.230 nan 0.000 0.423 24 L N 5.076 126.293 121.223 -0.009 0.000 2.456 24 L HA 0.247 4.587 4.340 -0.001 0.000 0.277 24 L C -0.438 176.424 176.870 -0.014 0.000 1.124 24 L CA 0.106 54.938 54.840 -0.013 0.000 0.880 24 L CB 0.229 42.278 42.059 -0.017 0.000 1.192 24 L HN 0.623 nan 8.230 nan 0.000 0.463 25 D N 1.852 122.245 120.400 -0.012 0.000 2.408 25 D HA 0.098 4.737 4.640 -0.001 0.000 0.261 25 D C 1.197 177.491 176.300 -0.010 0.000 1.190 25 D CA -0.392 53.601 54.000 -0.012 0.000 0.910 25 D CB 1.296 42.091 40.800 -0.009 0.000 1.097 25 D HN 0.573 nan 8.370 nan 0.000 0.522 26 T N -0.324 114.222 114.554 -0.013 0.000 2.929 26 T HA -0.037 4.313 4.350 -0.001 0.000 0.271 26 T C 1.751 176.446 174.700 -0.008 0.000 1.085 26 T CA 0.877 62.972 62.100 -0.010 0.000 1.125 26 T CB -0.047 68.815 68.868 -0.010 0.000 0.874 26 T HN 0.302 nan 8.240 nan 0.000 0.494 27 G N 0.672 109.465 108.800 -0.011 0.000 2.920 27 G HA2 0.488 4.448 3.960 -0.001 0.000 0.208 27 G HA3 0.488 4.448 3.960 -0.001 0.000 0.208 27 G C 0.396 175.295 174.900 -0.003 0.000 1.159 27 G CA 0.030 45.125 45.100 -0.009 0.000 0.784 27 G HN 0.839 nan 8.290 nan 0.000 0.535 28 A N 0.400 123.219 122.820 -0.001 0.000 2.271 28 A HA 0.535 4.855 4.320 -0.001 0.000 0.317 28 A C 0.628 178.216 177.584 0.006 0.000 1.245 28 A CA -0.529 51.510 52.037 0.004 0.000 0.857 28 A CB 0.912 19.914 19.000 0.003 0.000 1.175 28 A HN 0.049 nan 8.150 nan 0.000 0.512 29 D N 1.572 121.977 120.400 0.010 0.000 2.178 29 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 29 D C 0.200 176.509 176.300 0.015 0.000 0.974 29 D CA 1.511 55.518 54.000 0.012 0.000 0.841 29 D CB 0.109 40.916 40.800 0.013 0.000 0.953 29 D HN 0.749 nan 8.370 nan 0.000 0.478 30 N N -1.095 117.615 118.700 0.017 0.000 2.457 30 N HA 0.362 5.102 4.740 -0.001 0.000 0.290 30 N C -0.919 174.602 175.510 0.019 0.000 1.232 30 N CA -0.536 52.527 53.050 0.022 0.000 0.852 30 N CB 1.587 40.091 38.487 0.028 0.000 1.313 30 N HN -0.330 nan 8.380 nan 0.000 0.522 31 T N 0.794 115.362 114.554 0.023 0.000 2.767 31 T HA 0.470 4.820 4.350 -0.001 0.000 0.288 31 T C -0.733 173.981 174.700 0.023 0.000 0.963 31 T CA -0.452 61.660 62.100 0.020 0.000 1.019 31 T CB 0.523 69.403 68.868 0.020 0.000 0.923 31 T HN 0.148 nan 8.240 nan 0.000 0.468 32 V N 5.538 125.460 119.914 0.014 0.000 2.482 32 V HA 0.487 4.607 4.120 -0.001 0.000 0.295 32 V C -0.387 175.707 176.094 0.001 0.000 1.026 32 V CA -0.898 61.410 62.300 0.012 0.000 0.856 32 V CB 1.269 33.099 31.823 0.012 0.000 1.001 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 3.066 124.287 121.223 -0.004 0.000 2.334 33 L HA 0.628 4.967 4.340 -0.001 0.000 0.273 33 L C 0.524 177.380 176.870 -0.025 0.000 1.013 33 L CA -0.854 53.975 54.840 -0.018 0.000 0.816 33 L CB 1.862 43.902 42.059 -0.031 0.000 1.278 33 L HN 0.622 nan 8.230 nan 0.000 0.431 34 E N 0.437 120.620 120.200 -0.028 0.000 2.447 34 E HA -0.033 4.317 4.350 -0.001 0.000 0.259 34 E C -0.406 176.168 176.600 -0.043 0.000 1.196 34 E CA -0.448 55.933 56.400 -0.032 0.000 0.995 34 E CB 0.337 30.020 29.700 -0.029 0.000 0.974 34 E HN 0.369 nan 8.360 nan 0.000 0.465 35 E N 1.596 121.769 120.200 -0.045 0.000 2.694 35 E HA -0.052 4.298 4.350 -0.001 0.000 0.250 35 E C -0.700 175.864 176.600 -0.061 0.000 0.963 35 E CA 0.794 57.161 56.400 -0.055 0.000 0.949 35 E CB -0.048 29.623 29.700 -0.048 0.000 0.911 35 E HN 0.458 nan 8.360 nan 0.000 0.500 36 M N 1.707 121.258 119.600 -0.083 0.000 2.534 36 M HA 0.386 4.866 4.480 -0.001 0.000 0.280 36 M C -0.872 175.353 176.300 -0.125 0.000 1.217 36 M CA -0.891 54.353 55.300 -0.093 0.000 0.893 36 M CB 1.815 34.356 32.600 -0.098 0.000 1.730 36 M HN 0.218 nan 8.290 nan 0.000 0.483 37 S N 2.006 117.646 115.700 -0.100 0.000 2.523 37 S HA 0.747 5.216 4.470 -0.001 0.000 0.275 37 S C -0.920 173.580 174.600 -0.166 0.000 1.281 37 S CA -0.475 57.668 58.200 -0.094 0.000 1.050 37 S CB 0.225 63.405 63.200 -0.034 0.000 0.937 37 S HN 0.629 nan 8.310 nan 0.000 0.492 38 L N 5.744 126.819 121.223 -0.246 0.000 2.422 38 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 38 L C -2.127 174.687 176.870 -0.094 0.000 0.984 38 L CA -2.103 52.531 54.840 -0.344 0.000 0.819 38 L CB 2.526 44.036 42.059 -0.915 0.000 1.330 38 L HN 0.555 nan 8.230 nan 0.000 0.410 39 P HA 0.209 nan 4.420 nan 0.000 0.274 39 P C -0.270 177.150 177.300 0.201 0.000 1.231 39 P CA -0.194 62.966 63.100 0.100 0.000 0.790 39 P CB 1.866 33.598 31.700 0.053 0.000 0.951 40 G N 1.898 110.857 108.800 0.263 0.000 2.606 40 G HA2 0.133 4.092 3.960 -0.001 0.000 0.213 40 G HA3 0.133 4.092 3.960 -0.001 0.000 0.213 40 G C 0.039 175.119 174.900 0.300 0.000 2.020 40 G CA -0.136 45.100 45.100 0.228 0.000 0.814 40 G HN 0.621 nan 8.290 nan 0.000 0.685 41 R N 0.201 120.796 120.500 0.159 0.000 2.457 41 R HA 0.416 4.755 4.340 -0.001 0.000 0.284 41 R C -0.481 175.795 176.300 -0.040 0.000 1.024 41 R CA -0.775 55.332 56.100 0.011 0.000 1.025 41 R CB 0.834 31.081 30.300 -0.087 0.000 1.063 41 R HN 0.572 nan 8.270 nan 0.000 0.493 42 W N 2.115 123.251 121.300 -0.273 0.000 2.967 42 W HA 0.543 5.203 4.660 -0.000 0.000 0.342 42 W C -1.525 174.844 176.519 -0.249 0.000 1.162 42 W CA -1.186 55.884 57.345 -0.458 0.000 1.085 42 W CB 0.655 29.537 29.460 -0.965 0.000 1.460 42 W HN 0.378 nan 8.180 nan 0.000 0.584 43 K N 1.609 122.084 120.400 0.126 0.000 2.422 43 K HA 0.409 4.729 4.320 -0.001 0.000 0.251 43 K C -2.701 174.082 176.600 0.306 0.000 0.933 43 K CA -1.872 54.459 56.287 0.073 0.000 0.798 43 K CB 2.511 35.011 32.500 -0.001 0.000 1.238 43 K HN 0.007 nan 8.250 nan 0.000 0.428 44 P HA 0.071 nan 4.420 nan 0.000 0.269 44 P C -1.066 176.313 177.300 0.132 0.000 1.209 44 P CA -0.086 63.178 63.100 0.272 0.000 0.776 44 P CB 0.750 32.583 31.700 0.221 0.000 0.876 45 K N 2.335 122.798 120.400 0.104 0.000 2.543 45 K HA 0.426 4.745 4.320 -0.001 0.000 0.255 45 K C -0.987 175.653 176.600 0.068 0.000 0.934 45 K CA -0.710 55.617 56.287 0.066 0.000 0.810 45 K CB 1.271 33.807 32.500 0.060 0.000 1.315 45 K HN 0.271 nan 8.250 nan 0.000 0.433 46 M N 5.511 125.139 119.600 0.048 0.000 2.209 46 M HA 0.417 4.897 4.480 -0.001 0.000 0.355 46 M C -0.078 176.263 176.300 0.069 0.000 1.171 46 M CA -0.710 54.632 55.300 0.071 0.000 1.069 46 M CB 0.354 32.934 32.600 -0.033 0.000 1.622 46 M HN 0.549 nan 8.290 nan 0.000 0.459 47 I N -0.413 120.224 120.570 0.111 0.000 2.569 47 I HA 0.915 5.085 4.170 -0.001 0.000 0.296 47 I C 0.122 176.312 176.117 0.122 0.000 1.028 47 I CA -0.904 60.449 61.300 0.087 0.000 1.082 47 I CB 2.171 40.208 38.000 0.062 0.000 1.264 47 I HN 0.641 nan 8.210 nan 0.000 0.429 48 G N 3.007 111.863 108.800 0.093 0.000 2.343 48 G HA2 0.662 4.621 3.960 -0.001 0.000 0.319 48 G HA3 0.662 4.621 3.960 -0.001 0.000 0.319 48 G C -0.306 174.632 174.900 0.063 0.000 1.126 48 G CA -0.467 44.695 45.100 0.103 0.000 0.889 48 G HN 1.044 nan 8.290 nan 0.000 0.457 49 G N 0.426 109.260 108.800 0.056 0.000 3.217 49 G HA2 0.539 4.499 3.960 -0.001 0.000 0.213 49 G HA3 0.539 4.499 3.960 -0.001 0.000 0.213 49 G C -0.419 174.496 174.900 0.026 0.000 1.294 49 G CA -1.024 44.094 45.100 0.030 0.000 0.987 49 G HN 0.665 nan 8.290 nan 0.000 0.584 50 I N 0.930 121.507 120.570 0.012 0.000 2.556 50 I HA 0.331 4.501 4.170 -0.001 0.000 0.284 50 I C 1.479 177.599 176.117 0.004 0.000 1.114 50 I CA 1.762 63.067 61.300 0.008 0.000 1.418 50 I CB 1.104 39.104 38.000 0.000 0.000 1.394 50 I HN 0.972 nan 8.210 nan 0.000 0.552 51 G N 3.760 112.564 108.800 0.007 0.000 2.199 51 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.254 51 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.254 51 G C 0.408 175.306 174.900 -0.003 0.000 0.982 51 G CA -0.044 45.055 45.100 -0.002 0.000 0.632 51 G HN 1.446 nan 8.290 nan 0.000 0.529 52 G N -1.178 107.633 108.800 0.019 0.000 2.332 52 G HA2 0.587 4.547 3.960 -0.001 0.000 0.265 52 G HA3 0.587 4.547 3.960 -0.001 0.000 0.265 52 G C -0.587 174.367 174.900 0.089 0.000 1.329 52 G CA -0.084 45.043 45.100 0.045 0.000 0.949 52 G HN 1.767 nan 8.290 nan 0.000 0.476 53 F N 0.255 120.205 119.950 -0.000 0.000 2.546 53 F HA 0.892 5.418 4.527 -0.000 0.000 0.320 53 F C -0.092 175.708 175.800 -0.000 0.000 1.076 53 F CA -1.404 56.596 58.000 0.001 0.000 0.928 53 F CB 1.651 40.653 39.000 0.003 0.000 1.189 53 F HN 0.750 nan 8.300 nan 0.000 0.465 54 I N 0.978 121.636 120.570 0.146 0.000 2.785 54 I HA 0.915 5.084 4.170 -0.001 0.000 0.302 54 I C -0.842 175.400 176.117 0.209 0.000 1.069 54 I CA -1.440 59.896 61.300 0.059 0.000 1.045 54 I CB 2.025 40.021 38.000 -0.007 0.000 1.236 54 I HN 0.924 nan 8.210 nan 0.000 0.429 55 A N 4.669 127.581 122.820 0.154 0.000 2.328 55 A HA 0.713 5.033 4.320 -0.001 0.000 0.284 55 A C -0.087 177.528 177.584 0.051 0.000 1.160 55 A CA -0.292 51.824 52.037 0.131 0.000 0.818 55 A CB 0.684 19.761 19.000 0.129 0.000 1.087 55 A HN 1.139 nan 8.150 nan 0.000 0.504 56 V N 0.560 120.499 119.914 0.041 0.000 3.141 56 V HA 0.777 4.896 4.120 -0.001 0.000 0.312 56 V C -0.508 175.561 176.094 -0.041 0.000 1.157 56 V CA -1.324 60.973 62.300 -0.006 0.000 1.041 56 V CB 1.861 33.696 31.823 0.020 0.000 1.071 56 V HN 0.861 nan 8.190 nan 0.000 0.441 57 R N 1.570 121.999 120.500 -0.118 0.000 2.338 57 R HA 0.484 4.823 4.340 -0.001 0.000 0.317 57 R C -0.783 175.484 176.300 -0.055 0.000 0.968 57 R CA -0.471 55.495 56.100 -0.225 0.000 0.849 57 R CB 1.926 31.756 30.300 -0.783 0.000 1.128 57 R HN 0.902 nan 8.270 nan 0.000 0.448 58 Q N 3.546 123.349 119.800 0.005 0.000 2.322 58 Q HA 0.189 4.529 4.340 -0.001 0.000 0.256 58 Q C -1.410 174.563 176.000 -0.045 0.000 0.960 58 Q CA -0.355 55.472 55.803 0.041 0.000 0.934 58 Q CB 0.652 29.427 28.738 0.062 0.000 1.200 58 Q HN 0.524 nan 8.270 nan 0.000 0.435 59 Y N 2.695 123.060 120.300 0.109 0.000 2.341 59 Y HA 0.296 4.846 4.550 -0.000 0.000 0.337 59 Y C -0.534 175.410 175.900 0.073 0.000 1.014 59 Y CA -0.634 57.532 58.100 0.110 0.000 1.111 59 Y CB 1.638 40.145 38.460 0.079 0.000 1.194 59 Y HN 0.660 nan 8.280 nan 0.000 0.462 60 D N 0.669 121.184 120.400 0.192 0.000 2.326 60 D HA 0.308 4.948 4.640 -0.001 0.000 0.248 60 D C -0.617 175.750 176.300 0.113 0.000 1.001 60 D CA -0.860 53.213 54.000 0.122 0.000 0.961 60 D CB 0.965 41.812 40.800 0.078 0.000 1.183 60 D HN 0.458 nan 8.370 nan 0.000 0.502 61 Q N 0.468 120.315 119.800 0.079 0.000 2.439 61 Q HA -0.174 4.166 4.340 -0.001 0.000 0.325 61 Q C -1.375 174.665 176.000 0.065 0.000 1.372 61 Q CA 0.434 56.275 55.803 0.062 0.000 0.909 61 Q CB -0.884 27.887 28.738 0.054 0.000 1.167 61 Q HN 0.332 nan 8.270 nan 0.000 0.418 62 I N 1.585 122.195 120.570 0.066 0.000 2.359 62 I HA 0.266 4.436 4.170 -0.001 0.000 0.294 62 I C 0.355 176.488 176.117 0.027 0.000 0.987 62 I CA -0.947 60.381 61.300 0.046 0.000 1.225 62 I CB 1.048 39.074 38.000 0.043 0.000 1.366 62 I HN 0.397 nan 8.210 nan 0.000 0.466 63 L N 8.250 129.483 121.223 0.016 0.000 2.367 63 L HA 0.468 4.808 4.340 -0.001 0.000 0.275 63 L C -0.518 176.355 176.870 0.006 0.000 1.129 63 L CA 0.447 55.294 54.840 0.013 0.000 0.839 63 L CB 0.552 42.618 42.059 0.011 0.000 1.133 63 L HN 0.539 nan 8.230 nan 0.000 0.453 64 I N 4.013 124.590 120.570 0.013 0.000 2.647 64 I HA 0.409 4.579 4.170 -0.001 0.000 0.295 64 I C -1.086 175.044 176.117 0.022 0.000 1.078 64 I CA -0.518 60.788 61.300 0.011 0.000 1.048 64 I CB 1.868 39.874 38.000 0.010 0.000 1.239 64 I HN 0.738 nan 8.210 nan 0.000 0.421 65 E N 7.506 127.718 120.200 0.021 0.000 2.114 65 E HA 0.477 4.826 4.350 -0.001 0.000 0.266 65 E C -1.444 175.182 176.600 0.043 0.000 0.896 65 E CA -0.555 55.866 56.400 0.035 0.000 0.750 65 E CB 1.168 30.883 29.700 0.024 0.000 1.121 65 E HN 0.493 nan 8.360 nan 0.000 0.413 66 I N 4.221 124.829 120.570 0.065 0.000 2.330 66 I HA 0.160 4.330 4.170 -0.001 0.000 0.289 66 I C 0.141 176.320 176.117 0.104 0.000 1.001 66 I CA -0.688 60.645 61.300 0.055 0.000 1.193 66 I CB 1.450 39.465 38.000 0.025 0.000 1.345 66 I HN 0.726 nan 8.210 nan 0.000 0.461 67 C N 6.208 125.561 119.300 0.088 0.000 3.886 67 C HA -0.191 4.269 4.460 -0.001 0.000 0.295 67 C C 1.632 176.765 174.990 0.238 0.000 1.411 67 C CA 0.753 59.847 59.018 0.127 0.000 2.059 67 C CB -2.380 25.414 27.740 0.090 0.000 1.329 67 C HN 1.337 nan 8.230 nan 0.000 0.670 68 G N 0.443 109.325 108.800 0.136 0.000 2.162 68 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.260 68 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.260 68 G C -0.327 174.548 174.900 -0.041 0.000 0.976 68 G CA 0.843 45.967 45.100 0.040 0.000 0.655 68 G HN 1.094 nan 8.290 nan 0.000 0.533 69 H N 0.344 119.416 119.070 0.004 0.000 2.481 69 H HA 0.584 5.140 4.556 -0.001 0.000 0.333 69 H C 0.333 175.664 175.328 0.005 0.000 1.066 69 H CA -0.492 55.559 56.048 0.005 0.000 1.209 69 H CB 1.072 30.838 29.762 0.006 0.000 1.445 69 H HN 0.259 nan 8.280 nan 0.000 0.488 70 K N 1.869 122.323 120.400 0.090 0.000 2.218 70 K HA 0.719 5.039 4.320 -0.001 0.000 0.276 70 K C -0.506 176.131 176.600 0.062 0.000 1.022 70 K CA -0.570 55.751 56.287 0.058 0.000 0.946 70 K CB 1.218 33.735 32.500 0.028 0.000 1.000 70 K HN 0.666 nan 8.250 nan 0.000 0.468 71 A N 3.097 125.944 122.820 0.046 0.000 2.549 71 A HA 0.627 4.947 4.320 -0.001 0.000 0.297 71 A C -1.228 176.374 177.584 0.030 0.000 1.061 71 A CA -0.749 51.311 52.037 0.038 0.000 0.690 71 A CB 1.005 20.026 19.000 0.036 0.000 1.287 71 A HN 0.671 nan 8.150 nan 0.000 0.402 72 I N 1.315 121.902 120.570 0.029 0.000 2.436 72 I HA 0.687 4.857 4.170 -0.001 0.000 0.289 72 I C 0.561 176.698 176.117 0.032 0.000 1.010 72 I CA -0.033 61.285 61.300 0.030 0.000 1.098 72 I CB 2.248 40.265 38.000 0.029 0.000 1.266 72 I HN 0.967 nan 8.210 nan 0.000 0.434 73 G N 3.110 111.932 108.800 0.037 0.000 2.488 73 G HA2 0.307 4.267 3.960 -0.001 0.000 0.301 73 G HA3 0.307 4.267 3.960 -0.001 0.000 0.301 73 G C -1.301 173.632 174.900 0.056 0.000 1.339 73 G CA -0.485 44.640 45.100 0.041 0.000 0.803 73 G HN 0.315 nan 8.290 nan 0.000 0.482 74 T N 0.451 115.039 114.554 0.058 0.000 2.814 74 T HA 0.472 4.822 4.350 -0.001 0.000 0.297 74 T C -0.180 174.567 174.700 0.077 0.000 0.956 74 T CA 0.118 62.264 62.100 0.077 0.000 1.123 74 T CB 1.120 70.027 68.868 0.066 0.000 0.902 74 T HN 0.482 nan 8.240 nan 0.000 0.528 75 V N 5.615 125.595 119.914 0.109 0.000 2.444 75 V HA 0.404 4.524 4.120 -0.001 0.000 0.294 75 V C -0.118 176.063 176.094 0.145 0.000 1.022 75 V CA -0.885 61.471 62.300 0.094 0.000 0.850 75 V CB 1.555 33.412 31.823 0.056 0.000 0.992 75 V HN 0.719 nan 8.190 nan 0.000 0.426 76 L N 5.333 126.615 121.223 0.099 0.000 2.312 76 L HA 0.670 5.010 4.340 -0.001 0.000 0.281 76 L C -0.567 176.347 176.870 0.074 0.000 1.070 76 L CA -0.734 54.166 54.840 0.100 0.000 0.805 76 L CB 1.577 43.673 42.059 0.062 0.000 1.174 76 L HN 0.315 nan 8.230 nan 0.000 0.434 77 V N 2.037 122.000 119.914 0.082 0.000 2.444 77 V HA 0.925 5.045 4.120 -0.001 0.000 0.294 77 V C 0.367 176.446 176.094 -0.025 0.000 1.022 77 V CA -0.217 62.095 62.300 0.021 0.000 0.850 77 V CB 1.189 33.027 31.823 0.025 0.000 0.992 77 V HN 1.033 nan 8.190 nan 0.000 0.426 78 G N 5.171 113.953 108.800 -0.030 0.000 2.341 78 G HA2 0.460 4.420 3.960 -0.001 0.000 0.299 78 G HA3 0.460 4.420 3.960 -0.001 0.000 0.299 78 G C -3.159 171.722 174.900 -0.031 0.000 1.274 78 G CA -0.514 44.563 45.100 -0.038 0.000 0.853 78 G HN 0.386 nan 8.290 nan 0.000 0.493 79 P HA 0.213 nan 4.420 nan 0.000 0.220 79 P C 0.089 177.372 177.300 -0.029 0.000 1.806 79 P CA 0.259 63.339 63.100 -0.033 0.000 0.976 79 P CB 0.024 31.701 31.700 -0.039 0.000 1.952 80 T N 2.177 116.718 114.554 -0.023 0.000 2.889 80 T HA 0.306 4.655 4.350 -0.001 0.000 0.291 80 T C -1.183 173.505 174.700 -0.020 0.000 0.995 80 T CA -1.918 60.170 62.100 -0.019 0.000 1.092 80 T CB 0.723 69.584 68.868 -0.012 0.000 0.954 80 T HN 0.088 nan 8.240 nan 0.000 0.506 81 P HA 0.184 nan 4.420 nan 0.000 0.236 81 P C -0.284 177.007 177.300 -0.015 0.000 1.177 81 P CA 0.191 63.280 63.100 -0.018 0.000 0.773 81 P CB 0.333 32.022 31.700 -0.018 0.000 0.878 82 V N 0.966 120.872 119.914 -0.013 0.000 2.760 82 V HA 0.228 4.348 4.120 -0.001 0.000 0.309 82 V C -0.279 175.808 176.094 -0.011 0.000 1.077 82 V CA -0.990 61.303 62.300 -0.011 0.000 0.910 82 V CB 2.081 33.899 31.823 -0.009 0.000 1.008 82 V HN -0.070 nan 8.190 nan 0.000 0.424 83 N N 4.585 123.279 118.700 -0.011 0.000 2.468 83 N HA 0.270 5.010 4.740 -0.001 0.000 0.265 83 N C -0.767 174.739 175.510 -0.007 0.000 1.199 83 N CA 0.091 53.135 53.050 -0.010 0.000 0.928 83 N CB 0.931 39.411 38.487 -0.011 0.000 1.059 83 N HN 0.432 nan 8.380 nan 0.000 0.467 84 I N 3.859 124.426 120.570 -0.005 0.000 2.389 84 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 84 I C -0.113 176.004 176.117 -0.001 0.000 0.999 84 I CA -0.630 60.668 61.300 -0.003 0.000 1.129 84 I CB 1.490 39.490 38.000 -0.000 0.000 1.288 84 I HN 0.171 nan 8.210 nan 0.000 0.444 85 I N 5.773 126.341 120.570 -0.002 0.000 2.297 85 I HA 0.364 4.534 4.170 -0.001 0.000 0.291 85 I C 0.942 177.058 176.117 -0.001 0.000 1.033 85 I CA -0.015 61.284 61.300 -0.001 0.000 1.253 85 I CB 0.650 38.648 38.000 -0.005 0.000 1.396 85 I HN 0.572 nan 8.210 nan 0.000 0.476 86 G N 5.839 114.641 108.800 0.003 0.000 2.568 86 G HA2 0.388 4.347 3.960 -0.001 0.000 0.293 86 G HA3 0.388 4.347 3.960 -0.001 0.000 0.293 86 G C 0.869 175.771 174.900 0.003 0.000 1.347 86 G CA -0.503 44.599 45.100 0.004 0.000 1.039 86 G HN 0.550 nan 8.290 nan 0.000 0.523 87 R N 0.107 120.610 120.500 0.004 0.000 2.115 87 R HA -0.114 4.225 4.340 -0.001 0.000 0.230 87 R C 2.478 178.782 176.300 0.006 0.000 1.111 87 R CA 1.356 57.458 56.100 0.004 0.000 0.976 87 R CB -0.182 30.121 30.300 0.005 0.000 0.870 87 R HN 0.708 nan 8.270 nan 0.000 0.445 88 N N 1.310 120.017 118.700 0.010 0.000 2.149 88 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 88 N C 1.613 177.131 175.510 0.014 0.000 1.019 88 N CA 1.521 54.579 53.050 0.014 0.000 0.857 88 N CB -0.309 38.189 38.487 0.019 0.000 0.997 88 N HN 0.285 nan 8.380 nan 0.000 0.426 89 L N -0.323 120.907 121.223 0.011 0.000 2.202 89 L HA 0.168 4.507 4.340 -0.001 0.000 0.205 89 L C 2.723 179.593 176.870 0.001 0.000 1.083 89 L CA 0.308 55.153 54.840 0.010 0.000 0.790 89 L CB -0.259 41.807 42.059 0.011 0.000 0.942 89 L HN 0.033 nan 8.230 nan 0.000 0.452 90 M N 0.060 119.656 119.600 -0.006 0.000 2.149 90 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 90 M C 2.432 178.723 176.300 -0.015 0.000 1.064 90 M CA 2.371 57.660 55.300 -0.017 0.000 1.102 90 M CB -0.689 31.901 32.600 -0.017 0.000 1.369 90 M HN 0.424 nan 8.290 nan 0.000 0.408 91 T N -1.695 112.856 114.554 -0.004 0.000 2.833 91 T HA -0.156 4.194 4.350 -0.001 0.000 0.269 91 T C 1.673 176.374 174.700 0.003 0.000 1.054 91 T CA 0.924 63.023 62.100 -0.000 0.000 1.135 91 T CB -0.350 68.520 68.868 0.005 0.000 0.869 91 T HN 0.344 nan 8.240 nan 0.000 0.466 92 Q N 1.426 121.230 119.800 0.007 0.000 2.297 92 Q HA 0.139 4.479 4.340 -0.001 0.000 0.204 92 Q C 2.284 178.296 176.000 0.020 0.000 0.962 92 Q CA 0.912 56.725 55.803 0.016 0.000 0.879 92 Q CB -0.529 28.222 28.738 0.021 0.000 0.947 92 Q HN 0.922 nan 8.270 nan 0.000 0.462 93 I N -4.124 116.445 120.570 -0.003 0.000 3.904 93 I HA 0.446 4.615 4.170 -0.001 0.000 0.333 93 I C 0.725 176.811 176.117 -0.052 0.000 1.361 93 I CA 0.262 61.545 61.300 -0.028 0.000 1.116 93 I CB 0.013 37.946 38.000 -0.111 0.000 1.028 93 I HN 0.060 nan 8.210 nan 0.000 0.398 94 G N 1.411 110.199 108.800 -0.020 0.000 2.246 94 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.273 94 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.273 94 G C 0.116 174.997 174.900 -0.031 0.000 1.055 94 G CA 0.134 45.226 45.100 -0.014 0.000 0.851 94 G HN 0.595 nan 8.290 nan 0.000 0.500 95 C N 2.026 121.302 119.300 -0.040 0.000 2.394 95 C HA 0.804 5.264 4.460 -0.001 0.000 0.362 95 C C 1.167 176.146 174.990 -0.018 0.000 1.268 95 C CA 0.475 59.468 59.018 -0.042 0.000 1.828 95 C CB -0.543 27.166 27.740 -0.052 0.000 2.442 95 C HN 0.948 nan 8.230 nan 0.000 0.549 96 T N 4.523 119.070 114.554 -0.010 0.000 2.932 96 T HA 0.640 4.990 4.350 -0.001 0.000 0.289 96 T C -0.660 174.051 174.700 0.017 0.000 1.039 96 T CA -0.777 61.325 62.100 0.004 0.000 1.024 96 T CB 1.073 69.943 68.868 0.003 0.000 1.090 96 T HN 0.571 nan 8.240 nan 0.000 0.496 97 L N 2.160 123.405 121.223 0.037 0.000 2.312 97 L HA 0.556 4.896 4.340 -0.001 0.000 0.281 97 L C -0.369 176.562 176.870 0.102 0.000 1.070 97 L CA -0.751 54.134 54.840 0.074 0.000 0.805 97 L CB 0.993 43.112 42.059 0.100 0.000 1.174 97 L HN 0.763 nan 8.230 nan 0.000 0.434 98 N N 3.026 121.807 118.700 0.135 0.000 2.235 98 N HA 0.790 5.530 4.740 -0.001 0.000 0.293 98 N C -1.172 174.484 175.510 0.244 0.000 1.083 98 N CA -0.514 52.599 53.050 0.103 0.000 0.801 98 N CB 2.247 40.757 38.487 0.038 0.000 1.559 98 N HN 0.445 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574