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 2qak_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 0.000 177.315 177.300 0.024 0.000 1.155 1 P CA 0.000 63.121 63.100 0.036 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 1.029 120.847 119.800 0.030 0.000 2.257 2 Q HA 0.661 5.001 4.340 -0.001 0.000 0.255 2 Q C -0.935 175.089 176.000 0.039 0.000 0.920 2 Q CA -0.611 55.212 55.803 0.033 0.000 0.927 2 Q CB 0.933 29.695 28.738 0.040 0.000 1.229 2 Q HN 0.406 nan 8.270 nan 0.000 0.433 3 I N 3.828 124.420 120.570 0.036 0.000 2.389 3 I HA 0.277 4.446 4.170 -0.001 0.000 0.288 3 I C 0.305 176.453 176.117 0.052 0.000 0.999 3 I CA -0.764 60.561 61.300 0.043 0.000 1.129 3 I CB 1.800 39.815 38.000 0.025 0.000 1.288 3 I HN 0.712 nan 8.210 nan 0.000 0.444 4 T N 3.382 117.991 114.554 0.091 0.000 2.788 4 T HA 0.508 4.858 4.350 -0.001 0.000 0.280 4 T C 0.419 175.145 174.700 0.043 0.000 0.984 4 T CA -0.565 61.602 62.100 0.111 0.000 0.972 4 T CB 1.382 70.433 68.868 0.305 0.000 1.039 4 T HN 0.491 nan 8.240 nan 0.000 0.530 5 L N -0.507 120.643 121.223 -0.121 0.000 3.122 5 L HA 0.329 4.669 4.340 -0.001 0.000 0.274 5 L C 1.041 177.756 176.870 -0.259 0.000 1.222 5 L CA -0.566 54.165 54.840 -0.181 0.000 1.028 5 L CB -0.112 41.818 42.059 -0.214 0.000 1.386 5 L HN 0.754 nan 8.230 nan 0.000 0.578 6 W N 0.358 121.655 121.300 -0.005 0.000 2.374 6 W HA -0.086 4.573 4.660 -0.001 0.000 0.288 6 W C 1.318 177.833 176.519 -0.005 0.000 1.218 6 W CA 0.487 57.828 57.345 -0.005 0.000 1.245 6 W CB 0.076 29.534 29.460 -0.003 0.000 1.126 6 W HN 0.162 nan 8.180 nan 0.000 0.545 7 Q N -0.378 119.524 119.800 0.169 0.000 2.445 7 Q HA 0.348 4.687 4.340 -0.001 0.000 0.281 7 Q C -0.191 175.833 176.000 0.039 0.000 1.101 7 Q CA -1.198 54.661 55.803 0.092 0.000 0.833 7 Q CB 1.016 29.809 28.738 0.092 0.000 1.416 7 Q HN -0.003 nan 8.270 nan 0.000 0.451 8 R N 2.021 122.535 120.500 0.023 0.000 2.537 8 R HA 0.050 4.390 4.340 -0.001 0.000 0.281 8 R C -1.800 174.507 176.300 0.012 0.000 0.988 8 R CA -0.745 55.359 56.100 0.007 0.000 1.077 8 R CB -0.161 30.142 30.300 0.005 0.000 0.932 8 R HN 0.230 nan 8.270 nan 0.000 0.409 9 P HA 0.069 nan 4.420 nan 0.000 0.244 9 P C -0.675 176.628 177.300 0.005 0.000 1.769 9 P CA 0.195 63.298 63.100 0.006 0.000 1.102 9 P CB 0.128 31.827 31.700 -0.003 0.000 1.937 10 L N 3.153 124.382 121.223 0.010 0.000 2.326 10 L HA 0.473 4.813 4.340 -0.001 0.000 0.278 10 L C 0.868 177.744 176.870 0.011 0.000 1.092 10 L CA -0.804 54.041 54.840 0.008 0.000 0.810 10 L CB 1.496 43.561 42.059 0.009 0.000 1.153 10 L HN 0.115 nan 8.230 nan 0.000 0.439 11 V N -0.597 119.322 119.914 0.009 0.000 3.040 11 V HA 0.578 4.698 4.120 -0.001 0.000 0.312 11 V C -0.043 176.059 176.094 0.012 0.000 1.115 11 V CA -0.685 61.623 62.300 0.013 0.000 0.998 11 V CB 1.837 33.667 31.823 0.013 0.000 1.042 11 V HN 0.654 nan 8.190 nan 0.000 0.433 12 T N 4.504 119.068 114.554 0.016 0.000 2.869 12 T HA 0.649 4.998 4.350 -0.001 0.000 0.295 12 T C 0.018 174.728 174.700 0.016 0.000 0.987 12 T CA 0.144 62.252 62.100 0.014 0.000 1.109 12 T CB 0.439 69.316 68.868 0.014 0.000 0.932 12 T HN 0.944 nan 8.240 nan 0.000 0.518 13 I N -0.231 120.345 120.570 0.009 0.000 2.646 13 I HA 0.708 4.877 4.170 -0.001 0.000 0.299 13 I C -0.535 175.584 176.117 0.003 0.000 1.036 13 I CA -1.202 60.104 61.300 0.009 0.000 1.074 13 I CB 2.047 40.050 38.000 0.005 0.000 1.258 13 I HN 0.348 nan 8.210 nan 0.000 0.430 14 K N 6.175 126.577 120.400 0.004 0.000 2.307 14 K HA 0.677 4.996 4.320 -0.001 0.000 0.263 14 K C -1.692 174.903 176.600 -0.008 0.000 0.973 14 K CA -0.689 55.596 56.287 -0.003 0.000 0.846 14 K CB 1.863 34.362 32.500 -0.001 0.000 1.100 14 K HN 0.841 nan 8.250 nan 0.000 0.438 15 I N 2.547 123.106 120.570 -0.019 0.000 2.607 15 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 15 I C 0.258 176.349 176.117 -0.043 0.000 1.129 15 I CA -0.016 61.266 61.300 -0.030 0.000 1.042 15 I CB 1.733 39.710 38.000 -0.038 0.000 1.242 15 I HN 0.863 nan 8.210 nan 0.000 0.421 16 G N 4.922 113.694 108.800 -0.046 0.000 2.390 16 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.299 16 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.299 16 G C 1.060 175.939 174.900 -0.036 0.000 1.002 16 G CA 0.664 45.734 45.100 -0.050 0.000 0.979 16 G HN 2.119 nan 8.290 nan 0.000 0.513 17 G N -2.013 106.772 108.800 -0.025 0.000 2.212 17 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.266 17 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.266 17 G C 0.343 175.232 174.900 -0.018 0.000 0.978 17 G CA 1.196 46.285 45.100 -0.018 0.000 0.632 17 G HN 1.157 nan 8.290 nan 0.000 0.537 18 Q N -0.382 119.404 119.800 -0.023 0.000 2.266 18 Q HA 0.720 5.060 4.340 -0.001 0.000 0.261 18 Q C 0.039 176.029 176.000 -0.017 0.000 0.985 18 Q CA -0.735 55.056 55.803 -0.021 0.000 0.873 18 Q CB 1.730 30.451 28.738 -0.028 0.000 1.306 18 Q HN 0.367 nan 8.270 nan 0.000 0.447 19 L N 1.939 123.154 121.223 -0.013 0.000 2.295 19 L HA 0.547 4.887 4.340 -0.001 0.000 0.285 19 L C -0.256 176.607 176.870 -0.010 0.000 1.035 19 L CA -0.466 54.368 54.840 -0.009 0.000 0.806 19 L CB 0.798 42.854 42.059 -0.005 0.000 1.214 19 L HN 0.445 nan 8.230 nan 0.000 0.426 20 K N 1.679 122.073 120.400 -0.009 0.000 2.466 20 K HA 0.541 4.860 4.320 -0.001 0.000 0.260 20 K C -1.243 175.355 176.600 -0.004 0.000 1.011 20 K CA -0.913 55.368 56.287 -0.009 0.000 0.871 20 K CB 2.578 35.069 32.500 -0.014 0.000 1.404 20 K HN 0.423 nan 8.250 nan 0.000 0.450 21 E N 0.257 120.455 120.200 -0.004 0.000 2.191 21 E HA 0.641 4.990 4.350 -0.001 0.000 0.274 21 E C -1.649 174.949 176.600 -0.003 0.000 0.948 21 E CA -0.701 55.698 56.400 -0.001 0.000 0.802 21 E CB 1.679 31.379 29.700 0.000 0.000 1.137 21 E HN 0.595 nan 8.360 nan 0.000 0.397 22 A N 3.294 126.114 122.820 -0.001 0.000 2.539 22 A HA 0.539 4.858 4.320 -0.001 0.000 0.296 22 A C -1.794 175.789 177.584 -0.002 0.000 1.073 22 A CA -0.744 51.292 52.037 -0.003 0.000 0.700 22 A CB 1.208 20.207 19.000 -0.002 0.000 1.296 22 A HN 0.544 nan 8.150 nan 0.000 0.405 23 L N 2.047 123.267 121.223 -0.004 0.000 2.275 23 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 23 L C -0.730 176.136 176.870 -0.006 0.000 1.046 23 L CA -0.268 54.569 54.840 -0.005 0.000 0.805 23 L CB 0.664 42.719 42.059 -0.006 0.000 1.193 23 L HN 0.610 nan 8.230 nan 0.000 0.426 24 L N 5.213 126.432 121.223 -0.008 0.000 2.456 24 L HA 0.204 4.544 4.340 -0.001 0.000 0.277 24 L C -0.365 176.498 176.870 -0.012 0.000 1.124 24 L CA 0.206 55.040 54.840 -0.011 0.000 0.880 24 L CB 0.088 42.139 42.059 -0.014 0.000 1.192 24 L HN 0.638 nan 8.230 nan 0.000 0.463 25 D N 2.012 122.405 120.400 -0.010 0.000 2.408 25 D HA 0.091 4.731 4.640 -0.001 0.000 0.261 25 D C 1.191 177.486 176.300 -0.009 0.000 1.190 25 D CA -0.388 53.606 54.000 -0.011 0.000 0.910 25 D CB 1.266 42.061 40.800 -0.008 0.000 1.097 25 D HN 0.565 nan 8.370 nan 0.000 0.522 26 T N -0.427 114.121 114.554 -0.011 0.000 2.977 26 T HA -0.012 4.337 4.350 -0.001 0.000 0.271 26 T C 1.698 176.395 174.700 -0.005 0.000 1.105 26 T CA 0.820 62.916 62.100 -0.007 0.000 1.116 26 T CB 0.039 68.904 68.868 -0.006 0.000 0.878 26 T HN 0.293 nan 8.240 nan 0.000 0.509 27 G N 0.580 109.374 108.800 -0.009 0.000 2.985 27 G HA2 0.504 4.464 3.960 -0.001 0.000 0.209 27 G HA3 0.504 4.464 3.960 -0.001 0.000 0.209 27 G C 0.426 175.325 174.900 -0.002 0.000 1.165 27 G CA 0.018 45.114 45.100 -0.007 0.000 0.776 27 G HN 0.814 nan 8.290 nan 0.000 0.541 28 A N 0.427 123.247 122.820 -0.000 0.000 2.260 28 A HA 0.530 4.850 4.320 -0.001 0.000 0.314 28 A C 0.632 178.220 177.584 0.007 0.000 1.257 28 A CA -0.494 51.546 52.037 0.004 0.000 0.871 28 A CB 0.838 19.840 19.000 0.004 0.000 1.166 28 A HN 0.046 nan 8.150 nan 0.000 0.522 29 D N 1.083 121.489 120.400 0.010 0.000 2.224 29 D HA -0.041 4.599 4.640 -0.001 0.000 0.205 29 D C 0.231 176.539 176.300 0.014 0.000 0.965 29 D CA 1.313 55.319 54.000 0.011 0.000 0.852 29 D CB 0.240 41.048 40.800 0.013 0.000 0.947 29 D HN 0.599 nan 8.370 nan 0.000 0.494 30 N N -0.366 118.344 118.700 0.016 0.000 2.457 30 N HA 0.252 4.992 4.740 -0.001 0.000 0.290 30 N C -0.628 174.893 175.510 0.018 0.000 1.232 30 N CA -0.282 52.781 53.050 0.021 0.000 0.852 30 N CB 1.649 40.152 38.487 0.026 0.000 1.313 30 N HN -0.260 nan 8.380 nan 0.000 0.522 31 T N 0.755 115.323 114.554 0.023 0.000 2.767 31 T HA 0.445 4.795 4.350 -0.001 0.000 0.288 31 T C -0.236 174.478 174.700 0.023 0.000 0.963 31 T CA -0.406 61.706 62.100 0.020 0.000 1.019 31 T CB 0.690 69.571 68.868 0.020 0.000 0.923 31 T HN 0.139 nan 8.240 nan 0.000 0.468 32 V N 5.606 125.528 119.914 0.014 0.000 2.482 32 V HA 0.463 4.582 4.120 -0.001 0.000 0.295 32 V C -0.390 175.705 176.094 0.002 0.000 1.026 32 V CA -0.871 61.436 62.300 0.012 0.000 0.856 32 V CB 1.265 33.095 31.823 0.011 0.000 1.001 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.948 124.170 121.223 -0.003 0.000 2.331 33 L HA 0.610 4.950 4.340 -0.001 0.000 0.275 33 L C 0.557 177.414 176.870 -0.022 0.000 1.022 33 L CA -0.821 54.010 54.840 -0.016 0.000 0.812 33 L CB 1.772 43.815 42.059 -0.028 0.000 1.257 33 L HN 0.584 nan 8.230 nan 0.000 0.435 34 E N 0.624 120.809 120.200 -0.025 0.000 2.461 34 E HA -0.073 4.277 4.350 -0.001 0.000 0.263 34 E C -0.306 176.270 176.600 -0.040 0.000 1.143 34 E CA -0.176 56.206 56.400 -0.030 0.000 0.994 34 E CB 0.363 30.047 29.700 -0.027 0.000 0.973 34 E HN 0.370 nan 8.360 nan 0.000 0.457 35 E N 2.040 122.214 120.200 -0.042 0.000 2.694 35 E HA -0.065 4.284 4.350 -0.001 0.000 0.250 35 E C -0.726 175.839 176.600 -0.058 0.000 0.963 35 E CA 0.888 57.256 56.400 -0.052 0.000 0.949 35 E CB -0.069 29.603 29.700 -0.046 0.000 0.911 35 E HN 0.430 nan 8.360 nan 0.000 0.500 36 M N 1.609 121.162 119.600 -0.078 0.000 2.603 36 M HA 0.443 4.923 4.480 -0.001 0.000 0.275 36 M C -0.983 175.246 176.300 -0.119 0.000 1.226 36 M CA -0.912 54.336 55.300 -0.088 0.000 0.870 36 M CB 1.768 34.312 32.600 -0.093 0.000 1.716 36 M HN 0.304 nan 8.290 nan 0.000 0.482 37 S N 1.920 117.559 115.700 -0.102 0.000 2.585 37 S HA 0.885 5.355 4.470 -0.001 0.000 0.277 37 S C -0.717 173.776 174.600 -0.178 0.000 1.241 37 S CA -0.630 57.507 58.200 -0.105 0.000 1.041 37 S CB 1.303 64.484 63.200 -0.032 0.000 0.987 37 S HN 0.765 nan 8.310 nan 0.000 0.512 38 L N 1.771 122.839 121.223 -0.257 0.000 2.469 38 L HA 0.602 4.942 4.340 -0.001 0.000 0.256 38 L C -2.408 174.375 176.870 -0.146 0.000 1.006 38 L CA -2.182 52.422 54.840 -0.392 0.000 0.832 38 L CB 2.720 44.180 42.059 -0.998 0.000 1.421 38 L HN 0.607 nan 8.230 nan 0.000 0.410 39 P HA 0.474 nan 4.420 nan 0.000 0.279 39 P C -0.176 177.261 177.300 0.228 0.000 1.252 39 P CA 0.194 63.348 63.100 0.090 0.000 0.811 39 P CB 1.487 33.216 31.700 0.048 0.000 1.035 40 G N -0.994 107.937 108.800 0.217 0.000 2.712 40 G HA2 0.266 4.225 3.960 -0.001 0.000 0.683 40 G HA3 0.266 4.225 3.960 -0.001 0.000 0.683 40 G C -0.227 174.831 174.900 0.264 0.000 1.320 40 G CA -0.341 44.889 45.100 0.216 0.000 0.847 40 G HN 0.748 nan 8.290 nan 0.000 0.553 41 R N -0.241 120.331 120.500 0.119 0.000 2.577 41 R HA 0.775 5.115 4.340 -0.001 0.000 0.269 41 R C 0.666 176.947 176.300 -0.032 0.000 1.084 41 R CA 0.763 56.848 56.100 -0.026 0.000 1.163 41 R CB 0.414 30.636 30.300 -0.130 0.000 1.100 41 R HN 1.869 nan 8.270 nan 0.000 0.547 42 W N -0.327 120.825 121.300 -0.248 0.000 3.040 42 W HA 0.681 5.341 4.660 -0.000 0.000 0.344 42 W C -1.081 175.298 176.519 -0.234 0.000 1.201 42 W CA -1.050 56.041 57.345 -0.422 0.000 1.119 42 W CB 1.060 29.989 29.460 -0.886 0.000 1.478 42 W HN 0.582 nan 8.180 nan 0.000 0.586 43 K N 0.710 121.184 120.400 0.122 0.000 2.375 43 K HA 0.502 4.821 4.320 -0.001 0.000 0.249 43 K C -2.866 173.909 176.600 0.291 0.000 0.942 43 K CA -1.935 54.403 56.287 0.084 0.000 0.806 43 K CB 2.047 34.548 32.500 0.001 0.000 1.227 43 K HN -0.079 nan 8.250 nan 0.000 0.430 44 P HA 0.118 nan 4.420 nan 0.000 0.268 44 P C -0.909 176.462 177.300 0.117 0.000 1.205 44 P CA -0.041 63.199 63.100 0.232 0.000 0.771 44 P CB 0.548 32.352 31.700 0.174 0.000 0.858 45 K N 2.488 122.943 120.400 0.092 0.000 2.498 45 K HA 0.491 4.811 4.320 -0.001 0.000 0.254 45 K C -1.077 175.560 176.600 0.062 0.000 0.933 45 K CA -0.720 55.603 56.287 0.060 0.000 0.806 45 K CB 1.392 33.923 32.500 0.052 0.000 1.301 45 K HN 0.377 nan 8.250 nan 0.000 0.432 46 M N 5.310 124.940 119.600 0.050 0.000 2.238 46 M HA 0.423 4.902 4.480 -0.001 0.000 0.350 46 M C -0.078 176.264 176.300 0.069 0.000 1.138 46 M CA -0.683 54.660 55.300 0.071 0.000 1.040 46 M CB 0.692 33.293 32.600 0.002 0.000 1.639 46 M HN 0.541 nan 8.290 nan 0.000 0.451 47 I N -0.368 120.263 120.570 0.101 0.000 2.509 47 I HA 0.851 5.021 4.170 -0.001 0.000 0.293 47 I C 0.021 176.204 176.117 0.109 0.000 1.020 47 I CA -0.832 60.517 61.300 0.080 0.000 1.088 47 I CB 2.111 40.145 38.000 0.056 0.000 1.267 47 I HN 0.654 nan 8.210 nan 0.000 0.430 48 G N 3.463 112.315 108.800 0.087 0.000 2.332 48 G HA2 0.610 4.570 3.960 -0.001 0.000 0.310 48 G HA3 0.610 4.570 3.960 -0.001 0.000 0.310 48 G C -0.106 174.829 174.900 0.058 0.000 1.123 48 G CA -0.306 44.852 45.100 0.095 0.000 0.873 48 G HN 1.033 nan 8.290 nan 0.000 0.460 49 G N 0.723 109.553 108.800 0.050 0.000 3.039 49 G HA2 0.393 4.353 3.960 -0.001 0.000 0.159 49 G HA3 0.393 4.353 3.960 -0.001 0.000 0.159 49 G C 0.826 175.739 174.900 0.021 0.000 1.284 49 G CA -0.506 44.609 45.100 0.025 0.000 0.996 49 G HN 0.544 nan 8.290 nan 0.000 0.592 50 I N -0.151 120.424 120.570 0.008 0.000 2.584 50 I HA 0.151 4.320 4.170 -0.001 0.000 0.255 50 I C 2.383 178.503 176.117 0.004 0.000 1.145 50 I CA 1.288 62.591 61.300 0.005 0.000 1.462 50 I CB 0.208 38.206 38.000 -0.002 0.000 1.102 50 I HN 0.468 nan 8.210 nan 0.000 0.433 51 G N -0.094 108.702 108.800 -0.006 0.000 2.880 51 G HA2 0.455 4.415 3.960 -0.001 0.000 0.209 51 G HA3 0.455 4.415 3.960 -0.001 0.000 0.209 51 G C 0.636 175.527 174.900 -0.016 0.000 1.157 51 G CA 0.544 45.634 45.100 -0.016 0.000 0.779 51 G HN 0.639 nan 8.290 nan 0.000 0.539 52 G N -0.467 108.338 108.800 0.008 0.000 2.260 52 G HA2 0.368 4.328 3.960 -0.001 0.000 0.250 52 G HA3 0.368 4.328 3.960 -0.001 0.000 0.250 52 G C -0.841 174.103 174.900 0.074 0.000 1.340 52 G CA -0.420 44.706 45.100 0.044 0.000 1.056 52 G HN 0.849 nan 8.290 nan 0.000 0.471 53 F N 0.474 120.424 119.950 -0.000 0.000 2.492 53 F HA 0.893 5.420 4.527 -0.000 0.000 0.327 53 F C 0.103 175.903 175.800 -0.000 0.000 1.079 53 F CA -1.406 56.594 58.000 0.001 0.000 0.967 53 F CB 1.473 40.474 39.000 0.003 0.000 1.169 53 F HN 0.753 nan 8.300 nan 0.000 0.472 54 I N 0.686 121.340 120.570 0.140 0.000 2.740 54 I HA 0.913 5.082 4.170 -0.001 0.000 0.303 54 I C -0.765 175.464 176.117 0.187 0.000 1.044 54 I CA -1.465 59.881 61.300 0.075 0.000 1.064 54 I CB 2.005 40.005 38.000 -0.001 0.000 1.249 54 I HN 0.921 nan 8.210 nan 0.000 0.433 55 A N 4.678 127.586 122.820 0.147 0.000 2.328 55 A HA 0.703 5.023 4.320 -0.001 0.000 0.284 55 A C -0.039 177.572 177.584 0.046 0.000 1.160 55 A CA -0.273 51.833 52.037 0.114 0.000 0.818 55 A CB 0.654 19.721 19.000 0.112 0.000 1.087 55 A HN 1.114 nan 8.150 nan 0.000 0.504 56 V N 0.547 120.482 119.914 0.035 0.000 3.155 56 V HA 0.784 4.904 4.120 -0.001 0.000 0.313 56 V C -0.434 175.630 176.094 -0.051 0.000 1.162 56 V CA -1.325 60.970 62.300 -0.009 0.000 1.048 56 V CB 1.809 33.640 31.823 0.013 0.000 1.092 56 V HN 0.858 nan 8.190 nan 0.000 0.447 57 R N 1.434 121.857 120.500 -0.130 0.000 2.387 57 R HA 0.489 4.828 4.340 -0.001 0.000 0.314 57 R C -0.842 175.397 176.300 -0.101 0.000 0.958 57 R CA -0.471 55.476 56.100 -0.255 0.000 0.846 57 R CB 1.970 31.785 30.300 -0.810 0.000 1.147 57 R HN 0.906 nan 8.270 nan 0.000 0.447 58 Q N 3.503 123.278 119.800 -0.041 0.000 2.322 58 Q HA 0.197 4.536 4.340 -0.001 0.000 0.256 58 Q C -1.417 174.526 176.000 -0.095 0.000 0.960 58 Q CA -0.392 55.415 55.803 0.007 0.000 0.934 58 Q CB 0.671 29.436 28.738 0.045 0.000 1.200 58 Q HN 0.513 nan 8.270 nan 0.000 0.435 59 Y N 2.620 122.980 120.300 0.099 0.000 2.331 59 Y HA 0.312 4.862 4.550 -0.000 0.000 0.338 59 Y C -0.127 175.815 175.900 0.070 0.000 0.992 59 Y CA -0.745 57.417 58.100 0.104 0.000 1.121 59 Y CB 1.401 39.905 38.460 0.073 0.000 1.184 59 Y HN 0.583 nan 8.280 nan 0.000 0.469 60 D N 2.112 122.623 120.400 0.185 0.000 2.277 60 D HA 0.155 4.795 4.640 -0.001 0.000 0.250 60 D C -0.186 176.184 176.300 0.116 0.000 1.032 60 D CA -0.517 53.555 54.000 0.121 0.000 0.947 60 D CB 1.533 42.379 40.800 0.077 0.000 1.159 60 D HN 0.542 nan 8.370 nan 0.000 0.460 61 Q N 0.378 120.227 119.800 0.082 0.000 2.452 61 Q HA -0.161 4.179 4.340 -0.001 0.000 0.318 61 Q C -1.428 174.613 176.000 0.068 0.000 1.386 61 Q CA 0.419 56.261 55.803 0.065 0.000 0.872 61 Q CB -1.092 27.680 28.738 0.056 0.000 1.151 61 Q HN 0.341 nan 8.270 nan 0.000 0.417 62 I N 1.498 122.108 120.570 0.067 0.000 2.359 62 I HA 0.258 4.428 4.170 -0.001 0.000 0.294 62 I C 0.451 176.584 176.117 0.027 0.000 0.987 62 I CA -1.009 60.318 61.300 0.044 0.000 1.225 62 I CB 1.000 39.022 38.000 0.036 0.000 1.366 62 I HN 0.349 nan 8.210 nan 0.000 0.466 63 L N 8.116 129.348 121.223 0.016 0.000 2.410 63 L HA 0.417 4.757 4.340 -0.001 0.000 0.273 63 L C -0.481 176.392 176.870 0.006 0.000 1.152 63 L CA 0.550 55.398 54.840 0.013 0.000 0.855 63 L CB 0.431 42.496 42.059 0.010 0.000 1.129 63 L HN 0.541 nan 8.230 nan 0.000 0.463 64 I N 4.016 124.594 120.570 0.013 0.000 2.619 64 I HA 0.378 4.548 4.170 -0.001 0.000 0.292 64 I C -1.134 174.996 176.117 0.022 0.000 1.100 64 I CA -0.499 60.807 61.300 0.011 0.000 1.043 64 I CB 1.856 39.862 38.000 0.010 0.000 1.239 64 I HN 0.723 nan 8.210 nan 0.000 0.420 65 E N 7.621 127.833 120.200 0.020 0.000 2.102 65 E HA 0.476 4.825 4.350 -0.001 0.000 0.263 65 E C -1.456 175.170 176.600 0.043 0.000 0.894 65 E CA -0.584 55.836 56.400 0.034 0.000 0.746 65 E CB 1.145 30.858 29.700 0.022 0.000 1.129 65 E HN 0.486 nan 8.360 nan 0.000 0.416 66 I N 4.261 124.871 120.570 0.067 0.000 2.328 66 I HA 0.158 4.328 4.170 -0.001 0.000 0.287 66 I C 0.232 176.413 176.117 0.108 0.000 1.012 66 I CA -0.609 60.727 61.300 0.059 0.000 1.195 66 I CB 1.418 39.436 38.000 0.030 0.000 1.350 66 I HN 0.729 nan 8.210 nan 0.000 0.464 67 C N 5.926 125.279 119.300 0.089 0.000 4.165 67 C HA -0.193 4.266 4.460 -0.001 0.000 0.299 67 C C 1.577 176.689 174.990 0.203 0.000 1.445 67 C CA 0.842 59.933 59.018 0.120 0.000 2.029 67 C CB -2.307 25.491 27.740 0.096 0.000 1.288 67 C HN 1.336 nan 8.230 nan 0.000 0.752 68 G N -0.351 108.522 108.800 0.121 0.000 2.157 68 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.248 68 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.248 68 G C -0.362 174.491 174.900 -0.079 0.000 0.979 68 G CA 0.636 45.748 45.100 0.019 0.000 0.650 68 G HN 1.026 nan 8.290 nan 0.000 0.529 69 H N 0.453 119.525 119.070 0.004 0.000 2.505 69 H HA 0.587 5.143 4.556 -0.001 0.000 0.338 69 H C 0.252 175.583 175.328 0.004 0.000 1.057 69 H CA -0.505 55.546 56.048 0.004 0.000 1.202 69 H CB 1.134 30.899 29.762 0.006 0.000 1.466 69 H HN 0.235 nan 8.280 nan 0.000 0.499 70 K N 1.841 122.293 120.400 0.087 0.000 2.218 70 K HA 0.706 5.025 4.320 -0.001 0.000 0.276 70 K C -0.532 176.107 176.600 0.065 0.000 1.022 70 K CA -0.512 55.810 56.287 0.057 0.000 0.946 70 K CB 1.143 33.659 32.500 0.028 0.000 1.000 70 K HN 0.651 nan 8.250 nan 0.000 0.468 71 A N 3.071 125.919 122.820 0.048 0.000 2.549 71 A HA 0.615 4.935 4.320 -0.001 0.000 0.297 71 A C -1.209 176.394 177.584 0.031 0.000 1.061 71 A CA -0.751 51.309 52.037 0.039 0.000 0.690 71 A CB 1.000 20.022 19.000 0.037 0.000 1.287 71 A HN 0.664 nan 8.150 nan 0.000 0.402 72 I N 1.381 121.969 120.570 0.030 0.000 2.406 72 I HA 0.687 4.857 4.170 -0.001 0.000 0.290 72 I C 0.587 176.724 176.117 0.033 0.000 0.999 72 I CA -0.029 61.289 61.300 0.030 0.000 1.124 72 I CB 2.188 40.205 38.000 0.029 0.000 1.289 72 I HN 0.969 nan 8.210 nan 0.000 0.441 73 G N 3.185 112.008 108.800 0.038 0.000 2.489 73 G HA2 0.286 4.245 3.960 -0.001 0.000 0.305 73 G HA3 0.286 4.245 3.960 -0.001 0.000 0.305 73 G C -1.310 173.624 174.900 0.057 0.000 1.311 73 G CA -0.477 44.648 45.100 0.042 0.000 0.813 73 G HN 0.313 nan 8.290 nan 0.000 0.480 74 T N 0.503 115.093 114.554 0.059 0.000 2.814 74 T HA 0.487 4.836 4.350 -0.001 0.000 0.297 74 T C -0.184 174.563 174.700 0.078 0.000 0.956 74 T CA 0.097 62.244 62.100 0.078 0.000 1.123 74 T CB 1.083 69.990 68.868 0.065 0.000 0.902 74 T HN 0.491 nan 8.240 nan 0.000 0.528 75 V N 5.669 125.651 119.914 0.113 0.000 2.487 75 V HA 0.431 4.550 4.120 -0.001 0.000 0.298 75 V C -0.164 176.020 176.094 0.150 0.000 1.028 75 V CA -0.897 61.461 62.300 0.097 0.000 0.860 75 V CB 1.591 33.450 31.823 0.059 0.000 0.991 75 V HN 0.715 nan 8.190 nan 0.000 0.427 76 L N 5.232 126.514 121.223 0.099 0.000 2.307 76 L HA 0.708 5.048 4.340 -0.001 0.000 0.282 76 L C -0.549 176.364 176.870 0.071 0.000 1.051 76 L CA -0.747 54.150 54.840 0.096 0.000 0.804 76 L CB 1.651 43.744 42.059 0.057 0.000 1.197 76 L HN 0.310 nan 8.230 nan 0.000 0.431 77 V N 1.823 121.781 119.914 0.073 0.000 2.540 77 V HA 0.956 5.076 4.120 -0.001 0.000 0.302 77 V C 0.364 176.442 176.094 -0.027 0.000 1.035 77 V CA -0.131 62.180 62.300 0.018 0.000 0.873 77 V CB 1.330 33.166 31.823 0.023 0.000 0.992 77 V HN 1.035 nan 8.190 nan 0.000 0.428 78 G N 5.237 114.018 108.800 -0.031 0.000 2.335 78 G HA2 0.380 4.340 3.960 -0.001 0.000 0.291 78 G HA3 0.380 4.340 3.960 -0.001 0.000 0.291 78 G C -3.197 171.685 174.900 -0.030 0.000 1.261 78 G CA -0.414 44.663 45.100 -0.039 0.000 0.871 78 G HN 0.420 nan 8.290 nan 0.000 0.491 79 P HA 0.265 nan 4.420 nan 0.000 0.214 79 P C -0.103 177.180 177.300 -0.028 0.000 1.826 79 P CA 0.155 63.236 63.100 -0.031 0.000 0.977 79 P CB 0.326 32.005 31.700 -0.035 0.000 1.930 80 T N 2.203 116.743 114.554 -0.023 0.000 2.845 80 T HA 0.326 4.675 4.350 -0.001 0.000 0.288 80 T C -1.246 173.442 174.700 -0.020 0.000 0.980 80 T CA -2.135 59.953 62.100 -0.020 0.000 1.071 80 T CB 0.799 69.659 68.868 -0.013 0.000 0.941 80 T HN 0.075 nan 8.240 nan 0.000 0.487 81 P HA 0.099 nan 4.420 nan 0.000 0.233 81 P C 0.201 177.492 177.300 -0.015 0.000 1.167 81 P CA 0.394 63.483 63.100 -0.019 0.000 0.770 81 P CB -0.011 31.677 31.700 -0.019 0.000 0.837 82 V N -2.622 117.284 119.914 -0.014 0.000 2.925 82 V HA 0.533 4.653 4.120 -0.001 0.000 0.311 82 V C -0.948 175.139 176.094 -0.011 0.000 1.104 82 V CA -1.307 60.986 62.300 -0.011 0.000 0.954 82 V CB 2.014 33.831 31.823 -0.010 0.000 1.022 82 V HN -0.207 nan 8.190 nan 0.000 0.427 83 N N 4.531 123.225 118.700 -0.010 0.000 2.497 83 N HA 0.383 5.122 4.740 -0.001 0.000 0.268 83 N C -0.721 174.785 175.510 -0.006 0.000 1.171 83 N CA -0.024 53.020 53.050 -0.010 0.000 0.948 83 N CB 1.103 39.584 38.487 -0.011 0.000 1.069 83 N HN 0.636 nan 8.380 nan 0.000 0.460 84 I N 3.859 124.426 120.570 -0.004 0.000 2.382 84 I HA 0.283 4.452 4.170 -0.001 0.000 0.286 84 I C -0.075 176.042 176.117 -0.000 0.000 1.002 84 I CA -0.667 60.632 61.300 -0.002 0.000 1.135 84 I CB 1.279 39.279 38.000 -0.000 0.000 1.288 84 I HN 0.198 nan 8.210 nan 0.000 0.448 85 I N 5.863 126.432 120.570 -0.001 0.000 2.337 85 I HA 0.349 4.519 4.170 -0.001 0.000 0.291 85 I C 1.019 177.136 176.117 -0.000 0.000 1.046 85 I CA -0.032 61.268 61.300 -0.000 0.000 1.324 85 I CB 0.441 38.440 38.000 -0.003 0.000 1.409 85 I HN 0.556 nan 8.210 nan 0.000 0.494 86 G N 5.918 114.721 108.800 0.004 0.000 2.532 86 G HA2 0.361 4.320 3.960 -0.001 0.000 0.291 86 G HA3 0.361 4.320 3.960 -0.001 0.000 0.291 86 G C 0.900 175.802 174.900 0.003 0.000 1.349 86 G CA -0.516 44.586 45.100 0.004 0.000 1.038 86 G HN 0.560 nan 8.290 nan 0.000 0.518 87 R N 0.144 120.646 120.500 0.004 0.000 2.120 87 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 87 R C 2.496 178.799 176.300 0.005 0.000 1.123 87 R CA 1.414 57.516 56.100 0.003 0.000 0.975 87 R CB -0.227 30.076 30.300 0.004 0.000 0.866 87 R HN 0.716 nan 8.270 nan 0.000 0.446 88 N N 1.320 120.026 118.700 0.010 0.000 2.137 88 N HA -0.214 4.526 4.740 -0.001 0.000 0.190 88 N C 1.594 177.112 175.510 0.013 0.000 1.017 88 N CA 1.554 54.612 53.050 0.013 0.000 0.859 88 N CB -0.311 38.188 38.487 0.019 0.000 1.002 88 N HN 0.295 nan 8.380 nan 0.000 0.428 89 L N -0.463 120.767 121.223 0.010 0.000 2.298 89 L HA 0.192 4.531 4.340 -0.001 0.000 0.209 89 L C 2.697 179.566 176.870 -0.002 0.000 1.084 89 L CA 0.210 55.056 54.840 0.009 0.000 0.816 89 L CB -0.229 41.836 42.059 0.011 0.000 0.967 89 L HN 0.014 nan 8.230 nan 0.000 0.460 90 M N 0.106 119.702 119.600 -0.008 0.000 2.149 90 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 90 M C 2.484 178.771 176.300 -0.021 0.000 1.064 90 M CA 2.371 57.658 55.300 -0.021 0.000 1.102 90 M CB -0.680 31.908 32.600 -0.019 0.000 1.369 90 M HN 0.433 nan 8.290 nan 0.000 0.408 91 T N -1.617 112.931 114.554 -0.009 0.000 2.720 91 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 91 T C 1.692 176.391 174.700 -0.003 0.000 1.037 91 T CA 1.416 63.513 62.100 -0.005 0.000 1.144 91 T CB -0.531 68.338 68.868 0.002 0.000 0.864 91 T HN 0.472 nan 8.240 nan 0.000 0.444 92 Q N 0.757 120.559 119.800 0.002 0.000 2.291 92 Q HA 0.069 4.408 4.340 -0.001 0.000 0.205 92 Q C 2.133 178.141 176.000 0.013 0.000 0.970 92 Q CA 1.254 57.064 55.803 0.012 0.000 0.876 92 Q CB -0.350 28.399 28.738 0.019 0.000 0.935 92 Q HN 0.912 nan 8.270 nan 0.000 0.455 93 I N -4.617 115.943 120.570 -0.016 0.000 3.904 93 I HA 0.397 4.567 4.170 -0.001 0.000 0.333 93 I C 0.780 176.842 176.117 -0.091 0.000 1.361 93 I CA 0.315 61.580 61.300 -0.058 0.000 1.116 93 I CB 0.246 38.157 38.000 -0.148 0.000 1.028 93 I HN 0.053 nan 8.210 nan 0.000 0.398 94 G N 1.318 110.095 108.800 -0.040 0.000 2.221 94 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.265 94 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.265 94 G C 0.168 175.041 174.900 -0.046 0.000 1.041 94 G CA 0.126 45.209 45.100 -0.029 0.000 0.807 94 G HN 0.598 nan 8.290 nan 0.000 0.502 95 C N 2.032 121.300 119.300 -0.054 0.000 2.415 95 C HA 0.794 5.254 4.460 -0.001 0.000 0.369 95 C C 1.175 176.150 174.990 -0.025 0.000 1.279 95 C CA 0.539 59.527 59.018 -0.051 0.000 1.886 95 C CB -0.506 27.199 27.740 -0.059 0.000 2.468 95 C HN 0.972 nan 8.230 nan 0.000 0.553 96 T N 4.656 119.200 114.554 -0.016 0.000 2.908 96 T HA 0.628 4.977 4.350 -0.001 0.000 0.290 96 T C -0.705 174.001 174.700 0.011 0.000 1.034 96 T CA -0.776 61.322 62.100 -0.003 0.000 1.010 96 T CB 1.065 69.929 68.868 -0.006 0.000 1.068 96 T HN 0.585 nan 8.240 nan 0.000 0.481 97 L N 2.480 123.720 121.223 0.029 0.000 2.312 97 L HA 0.551 4.891 4.340 -0.001 0.000 0.281 97 L C 0.220 177.139 176.870 0.082 0.000 1.070 97 L CA -0.757 54.123 54.840 0.067 0.000 0.805 97 L CB 0.870 42.987 42.059 0.097 0.000 1.174 97 L HN 0.715 nan 8.230 nan 0.000 0.434 98 N N 3.382 122.155 118.700 0.121 0.000 2.277 98 N HA 0.667 5.406 4.740 -0.001 0.000 0.286 98 N C -1.267 174.377 175.510 0.223 0.000 1.140 98 N CA -0.364 52.730 53.050 0.073 0.000 0.799 98 N CB 2.988 41.490 38.487 0.024 0.000 1.596 98 N HN 0.418 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 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