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 1hxb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL 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 0.000 177.323 177.300 0.038 0.000 1.155 1 P CA 0.000 63.130 63.100 0.050 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 0.483 120.306 119.800 0.038 0.000 2.243 2 Q HA 0.571 4.910 4.340 -0.002 0.000 0.252 2 Q C -1.267 174.757 176.000 0.041 0.000 0.909 2 Q CA -0.610 55.216 55.803 0.038 0.000 0.922 2 Q CB 1.395 30.158 28.738 0.042 0.000 1.215 2 Q HN 0.287 nan 8.270 nan 0.000 0.427 3 V N 4.011 123.948 119.914 0.038 0.000 2.409 3 V HA 0.263 4.382 4.120 -0.002 0.000 0.290 3 V C 0.118 176.242 176.094 0.050 0.000 1.017 3 V CA -0.663 61.661 62.300 0.040 0.000 0.841 3 V CB 1.485 33.319 31.823 0.019 0.000 1.003 3 V HN 0.994 nan 8.190 nan 0.000 0.426 4 T N 2.799 117.407 114.554 0.090 0.000 2.849 4 T HA 0.582 4.931 4.350 -0.002 0.000 0.284 4 T C 0.357 175.084 174.700 0.044 0.000 1.004 4 T CA -0.529 61.634 62.100 0.106 0.000 1.021 4 T CB 1.164 70.208 68.868 0.294 0.000 1.013 4 T HN 0.365 nan 8.240 nan 0.000 0.527 5 L N 0.628 121.769 121.223 -0.136 0.000 2.928 5 L HA 0.317 4.656 4.340 -0.002 0.000 0.246 5 L C 0.810 177.533 176.870 -0.245 0.000 1.239 5 L CA -0.559 54.172 54.840 -0.182 0.000 1.035 5 L CB -0.307 41.620 42.059 -0.221 0.000 1.360 5 L HN 0.781 nan 8.230 nan 0.000 0.529 6 W N -0.144 121.152 121.300 -0.006 0.000 2.467 6 W HA -0.014 4.645 4.660 -0.002 0.000 0.275 6 W C 1.351 177.866 176.519 -0.007 0.000 1.239 6 W CA 0.191 57.532 57.345 -0.006 0.000 1.266 6 W CB 0.236 29.693 29.460 -0.004 0.000 1.112 6 W HN 0.168 nan 8.180 nan 0.000 0.576 7 Q N 0.095 120.003 119.800 0.180 0.000 2.378 7 Q HA 0.345 4.684 4.340 -0.002 0.000 0.276 7 Q C -0.014 176.012 176.000 0.044 0.000 1.083 7 Q CA -1.032 54.831 55.803 0.099 0.000 0.856 7 Q CB 1.021 29.813 28.738 0.091 0.000 1.383 7 Q HN -0.029 nan 8.270 nan 0.000 0.458 8 R N 2.243 122.758 120.500 0.024 0.000 2.522 8 R HA 0.102 4.440 4.340 -0.002 0.000 0.284 8 R C -1.851 174.452 176.300 0.005 0.000 1.032 8 R CA -1.072 55.031 56.100 0.005 0.000 1.049 8 R CB -0.199 30.102 30.300 0.002 0.000 0.956 8 R HN 0.270 nan 8.270 nan 0.000 0.422 9 P HA 0.063 nan 4.420 nan 0.000 0.249 9 P C -0.661 176.634 177.300 -0.007 0.000 1.737 9 P CA 0.230 63.327 63.100 -0.004 0.000 1.128 9 P CB 0.094 31.786 31.700 -0.013 0.000 1.942 10 L N 3.692 124.914 121.223 -0.002 0.000 2.265 10 L HA 0.380 4.719 4.340 -0.002 0.000 0.288 10 L C 0.868 177.734 176.870 -0.006 0.000 1.058 10 L CA -0.872 53.965 54.840 -0.005 0.000 0.809 10 L CB 1.529 43.588 42.059 -0.001 0.000 1.179 10 L HN 0.128 nan 8.230 nan 0.000 0.429 11 V N -0.326 119.581 119.914 -0.012 0.000 3.019 11 V HA 0.566 4.685 4.120 -0.002 0.000 0.317 11 V C 0.155 176.242 176.094 -0.011 0.000 1.094 11 V CA -0.679 61.613 62.300 -0.013 0.000 1.000 11 V CB 1.741 33.548 31.823 -0.027 0.000 1.060 11 V HN 0.619 nan 8.190 nan 0.000 0.443 12 T N 5.040 119.591 114.554 -0.006 0.000 2.737 12 T HA 0.528 4.877 4.350 -0.002 0.000 0.296 12 T C 0.129 174.827 174.700 -0.004 0.000 0.922 12 T CA 0.095 62.193 62.100 -0.003 0.000 1.079 12 T CB -0.130 68.740 68.868 0.003 0.000 0.892 12 T HN 0.823 nan 8.240 nan 0.000 0.514 13 I N 0.393 120.958 120.570 -0.008 0.000 2.498 13 I HA 0.668 4.836 4.170 -0.002 0.000 0.301 13 I C -0.236 175.877 176.117 -0.007 0.000 0.984 13 I CA -1.098 60.198 61.300 -0.007 0.000 1.204 13 I CB 1.628 39.620 38.000 -0.014 0.000 1.362 13 I HN 0.339 nan 8.210 nan 0.000 0.471 14 K N 6.451 126.849 120.400 -0.003 0.000 2.358 14 K HA 0.635 4.954 4.320 -0.002 0.000 0.260 14 K C -1.636 174.957 176.600 -0.012 0.000 0.956 14 K CA -0.686 55.598 56.287 -0.006 0.000 0.834 14 K CB 1.843 34.343 32.500 0.000 0.000 1.102 14 K HN 0.829 nan 8.250 nan 0.000 0.431 15 I N 2.693 123.249 120.570 -0.023 0.000 2.607 15 I HA 0.320 4.489 4.170 -0.002 0.000 0.290 15 I C 0.331 176.421 176.117 -0.045 0.000 1.129 15 I CA 0.008 61.287 61.300 -0.034 0.000 1.042 15 I CB 1.690 39.663 38.000 -0.045 0.000 1.242 15 I HN 0.882 nan 8.210 nan 0.000 0.421 16 G N 4.739 113.513 108.800 -0.045 0.000 2.321 16 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.287 16 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.287 16 G C 1.027 175.907 174.900 -0.033 0.000 1.018 16 G CA 0.703 45.775 45.100 -0.047 0.000 0.855 16 G HN 2.028 nan 8.290 nan 0.000 0.507 17 G N -2.013 106.774 108.800 -0.022 0.000 2.258 17 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.233 17 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.233 17 G C 0.349 175.239 174.900 -0.017 0.000 1.006 17 G CA 0.912 46.003 45.100 -0.016 0.000 0.620 17 G HN 1.155 nan 8.290 nan 0.000 0.511 18 Q N 0.147 119.933 119.800 -0.024 0.000 2.235 18 Q HA 0.699 5.038 4.340 -0.002 0.000 0.250 18 Q C 0.095 176.083 176.000 -0.020 0.000 0.909 18 Q CA -0.472 55.317 55.803 -0.023 0.000 0.910 18 Q CB 1.580 30.298 28.738 -0.033 0.000 1.223 18 Q HN 0.412 nan 8.270 nan 0.000 0.432 19 L N 2.918 124.131 121.223 -0.016 0.000 2.275 19 L HA 0.481 4.820 4.340 -0.002 0.000 0.288 19 L C 0.017 176.878 176.870 -0.016 0.000 1.046 19 L CA -0.417 54.415 54.840 -0.013 0.000 0.805 19 L CB 0.377 42.431 42.059 -0.008 0.000 1.193 19 L HN 0.416 nan 8.230 nan 0.000 0.426 20 K N 2.635 123.025 120.400 -0.016 0.000 2.409 20 K HA 0.563 4.882 4.320 -0.002 0.000 0.252 20 K C -1.093 175.498 176.600 -0.014 0.000 1.036 20 K CA -0.915 55.361 56.287 -0.017 0.000 0.871 20 K CB 2.472 34.958 32.500 -0.023 0.000 1.374 20 K HN 0.452 nan 8.250 nan 0.000 0.459 21 E N 0.350 120.542 120.200 -0.013 0.000 2.179 21 E HA 0.565 4.914 4.350 -0.002 0.000 0.275 21 E C -1.196 175.395 176.600 -0.014 0.000 0.945 21 E CA -0.706 55.687 56.400 -0.011 0.000 0.792 21 E CB 2.044 31.739 29.700 -0.009 0.000 1.125 21 E HN 0.595 nan 8.360 nan 0.000 0.397 22 A N 2.711 125.522 122.820 -0.014 0.000 2.454 22 A HA 0.540 4.859 4.320 -0.002 0.000 0.302 22 A C -1.464 176.111 177.584 -0.015 0.000 1.079 22 A CA -0.733 51.295 52.037 -0.016 0.000 0.731 22 A CB 1.119 20.109 19.000 -0.018 0.000 1.299 22 A HN 0.515 nan 8.150 nan 0.000 0.413 23 L N 1.722 122.936 121.223 -0.015 0.000 2.281 23 L HA 0.435 4.774 4.340 -0.002 0.000 0.285 23 L C -0.479 176.380 176.870 -0.018 0.000 1.074 23 L CA -0.131 54.700 54.840 -0.015 0.000 0.817 23 L CB 0.403 42.454 42.059 -0.014 0.000 1.168 23 L HN 0.575 nan 8.230 nan 0.000 0.434 24 L N 5.230 126.441 121.223 -0.021 0.000 2.515 24 L HA 0.164 4.503 4.340 -0.002 0.000 0.281 24 L C -0.286 176.572 176.870 -0.020 0.000 1.131 24 L CA 0.107 54.933 54.840 -0.023 0.000 0.905 24 L CB -0.187 41.856 42.059 -0.028 0.000 1.246 24 L HN 0.606 nan 8.230 nan 0.000 0.463 25 D N 2.109 122.499 120.400 -0.017 0.000 2.460 25 D HA 0.099 4.738 4.640 -0.002 0.000 0.232 25 D C 1.310 177.603 176.300 -0.012 0.000 1.079 25 D CA -0.412 53.579 54.000 -0.015 0.000 0.864 25 D CB 1.422 42.214 40.800 -0.013 0.000 1.048 25 D HN 0.556 nan 8.370 nan 0.000 0.523 26 T N -0.019 114.528 114.554 -0.013 0.000 2.929 26 T HA -0.039 4.310 4.350 -0.002 0.000 0.271 26 T C 1.675 176.371 174.700 -0.006 0.000 1.085 26 T CA 0.773 62.869 62.100 -0.007 0.000 1.125 26 T CB -0.069 68.796 68.868 -0.006 0.000 0.874 26 T HN 0.320 nan 8.240 nan 0.000 0.494 27 G N 0.622 109.416 108.800 -0.011 0.000 3.181 27 G HA2 0.523 4.482 3.960 -0.002 0.000 0.219 27 G HA3 0.523 4.482 3.960 -0.002 0.000 0.219 27 G C 0.268 175.167 174.900 -0.003 0.000 1.182 27 G CA -0.027 45.068 45.100 -0.008 0.000 0.791 27 G HN 0.837 nan 8.290 nan 0.000 0.537 28 A N 0.184 123.003 122.820 -0.001 0.000 2.304 28 A HA 0.560 4.879 4.320 -0.002 0.000 0.314 28 A C 0.562 178.150 177.584 0.007 0.000 1.187 28 A CA -0.569 51.470 52.037 0.004 0.000 0.810 28 A CB 1.115 20.117 19.000 0.003 0.000 1.183 28 A HN 0.056 nan 8.150 nan 0.000 0.487 29 D N 0.920 121.327 120.400 0.011 0.000 2.149 29 D HA -0.041 4.598 4.640 -0.002 0.000 0.201 29 D C -0.086 176.224 176.300 0.016 0.000 0.972 29 D CA 1.336 55.344 54.000 0.013 0.000 0.835 29 D CB 0.211 41.019 40.800 0.014 0.000 0.966 29 D HN 0.599 nan 8.370 nan 0.000 0.476 30 D N 0.198 120.609 120.400 0.018 0.000 2.326 30 D HA 0.240 4.879 4.640 -0.002 0.000 0.251 30 D C -0.145 176.166 176.300 0.019 0.000 1.023 30 D CA -0.122 53.892 54.000 0.023 0.000 0.966 30 D CB 1.405 42.223 40.800 0.030 0.000 1.156 30 D HN -0.240 nan 8.370 nan 0.000 0.494 31 T N 0.569 115.136 114.554 0.023 0.000 2.744 31 T HA 0.417 4.766 4.350 -0.002 0.000 0.291 31 T C -0.166 174.547 174.700 0.022 0.000 0.957 31 T CA -0.521 61.590 62.100 0.017 0.000 1.002 31 T CB 0.810 69.688 68.868 0.017 0.000 0.919 31 T HN 0.031 nan 8.240 nan 0.000 0.468 32 V N 5.569 125.491 119.914 0.013 0.000 2.443 32 V HA 0.454 4.573 4.120 -0.002 0.000 0.293 32 V C -0.279 175.814 176.094 -0.002 0.000 1.021 32 V CA -0.903 61.404 62.300 0.013 0.000 0.848 32 V CB 1.348 33.178 31.823 0.012 0.000 0.998 32 V HN 0.719 nan 8.190 nan 0.000 0.424 33 L N 3.711 124.929 121.223 -0.009 0.000 2.334 33 L HA 0.578 4.917 4.340 -0.002 0.000 0.272 33 L C 0.778 177.630 176.870 -0.030 0.000 1.020 33 L CA -0.597 54.228 54.840 -0.025 0.000 0.812 33 L CB 2.067 44.099 42.059 -0.044 0.000 1.264 33 L HN 0.837 nan 8.230 nan 0.000 0.439 34 E N 0.820 121.000 120.200 -0.034 0.000 2.418 34 E HA -0.025 4.324 4.350 -0.002 0.000 0.261 34 E C -0.509 176.062 176.600 -0.049 0.000 1.070 34 E CA -0.603 55.775 56.400 -0.037 0.000 0.931 34 E CB 0.640 30.320 29.700 -0.033 0.000 0.954 34 E HN 0.381 nan 8.360 nan 0.000 0.439 35 E N 1.917 122.087 120.200 -0.051 0.000 2.905 35 E HA -0.067 4.282 4.350 -0.002 0.000 0.240 35 E C -0.422 176.138 176.600 -0.066 0.000 0.990 35 E CA 0.923 57.285 56.400 -0.063 0.000 0.954 35 E CB -0.064 29.600 29.700 -0.060 0.000 0.908 35 E HN 0.489 nan 8.360 nan 0.000 0.532 36 M N 0.908 120.456 119.600 -0.086 0.000 2.683 36 M HA 0.416 4.895 4.480 -0.002 0.000 0.274 36 M C -0.417 175.818 176.300 -0.108 0.000 1.272 36 M CA -1.029 54.218 55.300 -0.088 0.000 0.833 36 M CB 1.805 34.350 32.600 -0.093 0.000 1.708 36 M HN 0.085 nan 8.290 nan 0.000 0.463 37 S N 1.754 117.403 115.700 -0.086 0.000 2.503 37 S HA 0.440 4.909 4.470 -0.002 0.000 0.317 37 S C -0.832 173.701 174.600 -0.111 0.000 1.162 37 S CA -0.402 57.754 58.200 -0.073 0.000 1.124 37 S CB -0.905 62.269 63.200 -0.043 0.000 1.207 37 S HN 0.546 nan 8.310 nan 0.000 0.538 38 L N 6.139 127.267 121.223 -0.158 0.000 2.365 38 L HA 0.527 4.866 4.340 -0.002 0.000 0.273 38 L C -2.145 174.704 176.870 -0.035 0.000 1.000 38 L CA -2.387 52.315 54.840 -0.230 0.000 0.819 38 L CB 2.053 43.698 42.059 -0.689 0.000 1.284 38 L HN 0.448 nan 8.230 nan 0.000 0.418 39 P HA 0.450 nan 4.420 nan 0.000 0.276 39 P C 0.085 177.520 177.300 0.224 0.000 1.253 39 P CA 0.150 63.315 63.100 0.108 0.000 0.766 39 P CB 1.185 32.921 31.700 0.061 0.000 0.845 40 G N 2.514 111.476 108.800 0.270 0.000 2.337 40 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.197 40 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.197 40 G C -1.256 173.822 174.900 0.297 0.000 1.238 40 G CA -1.067 44.188 45.100 0.258 0.000 1.119 40 G HN 0.511 nan 8.290 nan 0.000 0.514 41 R N 1.154 121.753 120.500 0.164 0.000 2.267 41 R HA 0.592 4.931 4.340 -0.002 0.000 0.319 41 R C 0.126 176.374 176.300 -0.087 0.000 1.067 41 R CA 0.019 56.115 56.100 -0.006 0.000 0.936 41 R CB 0.316 30.596 30.300 -0.032 0.000 1.006 41 R HN 0.689 nan 8.270 nan 0.000 0.452 42 W N 1.899 122.989 121.300 -0.351 0.000 3.032 42 W HA 0.571 5.230 4.660 -0.001 0.000 0.335 42 W C -1.187 175.155 176.519 -0.295 0.000 1.154 42 W CA -1.009 55.993 57.345 -0.571 0.000 1.204 42 W CB 0.942 29.767 29.460 -1.057 0.000 1.416 42 W HN 0.262 nan 8.180 nan 0.000 0.521 43 K N 2.186 122.595 120.400 0.015 0.000 2.118 43 K HA 0.481 4.800 4.320 -0.002 0.000 0.254 43 K C -2.512 174.239 176.600 0.250 0.000 0.961 43 K CA -1.723 54.554 56.287 -0.016 0.000 0.876 43 K CB 1.726 34.207 32.500 -0.032 0.000 1.077 43 K HN 0.007 nan 8.250 nan 0.000 0.440 44 P HA 0.147 nan 4.420 nan 0.000 0.276 44 P C -1.196 176.190 177.300 0.144 0.000 1.235 44 P CA -0.146 63.109 63.100 0.258 0.000 0.772 44 P CB 0.674 32.487 31.700 0.189 0.000 0.871 45 K N 3.005 123.485 120.400 0.134 0.000 2.527 45 K HA 0.588 4.907 4.320 -0.002 0.000 0.260 45 K C -1.379 175.281 176.600 0.101 0.000 0.937 45 K CA -0.675 55.669 56.287 0.095 0.000 0.826 45 K CB 1.537 34.087 32.500 0.084 0.000 1.359 45 K HN 0.343 nan 8.250 nan 0.000 0.434 46 M N 5.301 124.957 119.600 0.093 0.000 2.311 46 M HA 0.473 4.952 4.480 -0.002 0.000 0.325 46 M C -0.468 175.895 176.300 0.105 0.000 1.061 46 M CA -0.896 54.484 55.300 0.132 0.000 0.957 46 M CB 1.508 34.197 32.600 0.148 0.000 1.646 46 M HN 0.550 nan 8.290 nan 0.000 0.434 47 I N -0.730 119.917 120.570 0.129 0.000 2.846 47 I HA 1.044 5.213 4.170 -0.002 0.000 0.307 47 I C -0.250 175.945 176.117 0.130 0.000 1.053 47 I CA -0.832 60.526 61.300 0.097 0.000 1.050 47 I CB 2.133 40.175 38.000 0.070 0.000 1.239 47 I HN 0.645 nan 8.210 nan 0.000 0.439 48 G N 1.077 109.935 108.800 0.096 0.000 2.511 48 G HA2 0.807 4.766 3.960 -0.002 0.000 0.318 48 G HA3 0.807 4.766 3.960 -0.002 0.000 0.318 48 G C -0.784 174.156 174.900 0.066 0.000 1.210 48 G CA -0.570 44.594 45.100 0.107 0.000 0.969 48 G HN 1.135 nan 8.290 nan 0.000 0.484 49 G N -1.010 107.828 108.800 0.064 0.000 2.731 49 G HA2 0.478 4.437 3.960 -0.002 0.000 0.309 49 G HA3 0.478 4.437 3.960 -0.002 0.000 0.309 49 G C -0.908 174.012 174.900 0.034 0.000 1.273 49 G CA -0.919 44.204 45.100 0.038 0.000 0.798 49 G HN 0.702 nan 8.290 nan 0.000 0.509 50 I N 1.176 121.758 120.570 0.020 0.000 2.752 50 I HA 0.287 4.456 4.170 -0.002 0.000 0.287 50 I C 1.675 177.802 176.117 0.017 0.000 1.188 50 I CA 2.186 63.495 61.300 0.016 0.000 1.427 50 I CB 1.023 39.026 38.000 0.006 0.000 1.365 50 I HN 1.282 nan 8.210 nan 0.000 0.585 51 G N 3.699 112.510 108.800 0.019 0.000 2.417 51 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.233 51 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.233 51 G C 0.502 175.420 174.900 0.030 0.000 1.103 51 G CA -0.020 45.088 45.100 0.014 0.000 0.647 51 G HN 1.554 nan 8.290 nan 0.000 0.512 52 G N -0.982 107.851 108.800 0.055 0.000 2.347 52 G HA2 0.570 4.529 3.960 -0.002 0.000 0.224 52 G HA3 0.570 4.529 3.960 -0.002 0.000 0.224 52 G C -0.558 174.448 174.900 0.178 0.000 1.318 52 G CA 0.060 45.234 45.100 0.125 0.000 1.016 52 G HN 1.774 nan 8.290 nan 0.000 0.469 53 F N 0.806 120.757 119.950 0.002 0.000 2.492 53 F HA 0.888 5.414 4.527 -0.002 0.000 0.327 53 F C 0.081 175.884 175.800 0.004 0.000 1.079 53 F CA -1.694 56.308 58.000 0.004 0.000 0.967 53 F CB 1.203 40.207 39.000 0.006 0.000 1.169 53 F HN 0.710 nan 8.300 nan 0.000 0.472 54 I N -0.087 120.536 120.570 0.089 0.000 2.846 54 I HA 0.592 4.761 4.170 -0.002 0.000 0.307 54 I C -1.063 175.122 176.117 0.113 0.000 1.053 54 I CA -1.264 60.031 61.300 -0.008 0.000 1.050 54 I CB 2.215 40.201 38.000 -0.024 0.000 1.239 54 I HN 0.735 nan 8.210 nan 0.000 0.439 55 K N 4.010 124.449 120.400 0.065 0.000 2.211 55 K HA 0.648 4.967 4.320 -0.002 0.000 0.275 55 K C -0.932 175.694 176.600 0.043 0.000 1.024 55 K CA -0.612 55.731 56.287 0.093 0.000 0.887 55 K CB 1.526 34.082 32.500 0.093 0.000 1.084 55 K HN 0.679 nan 8.250 nan 0.000 0.463 56 V N 0.964 120.912 119.914 0.056 0.000 3.001 56 V HA 0.608 4.727 4.120 -0.002 0.000 0.314 56 V C -0.772 175.344 176.094 0.036 0.000 1.099 56 V CA -1.260 61.057 62.300 0.028 0.000 0.989 56 V CB 1.764 33.615 31.823 0.046 0.000 1.040 56 V HN 0.727 nan 8.190 nan 0.000 0.434 57 R N 1.942 122.427 120.500 -0.026 0.000 2.221 57 R HA 0.404 4.743 4.340 -0.002 0.000 0.327 57 R C -0.406 175.949 176.300 0.092 0.000 1.033 57 R CA -0.333 55.739 56.100 -0.047 0.000 0.887 57 R CB 1.396 31.420 30.300 -0.459 0.000 1.057 57 R HN 0.889 nan 8.270 nan 0.000 0.455 58 Q N 3.488 123.359 119.800 0.118 0.000 2.314 58 Q HA 0.141 4.480 4.340 -0.002 0.000 0.257 58 Q C -1.404 174.598 176.000 0.002 0.000 0.975 58 Q CA -0.274 55.594 55.803 0.108 0.000 0.933 58 Q CB 0.574 29.367 28.738 0.092 0.000 1.195 58 Q HN 0.474 nan 8.270 nan 0.000 0.426 59 Y N 2.872 123.246 120.300 0.123 0.000 2.328 59 Y HA 0.316 4.864 4.550 -0.003 0.000 0.337 59 Y C -0.294 175.650 175.900 0.074 0.000 0.966 59 Y CA -0.868 57.300 58.100 0.113 0.000 1.136 59 Y CB 1.380 39.892 38.460 0.088 0.000 1.170 59 Y HN 0.617 nan 8.280 nan 0.000 0.470 60 D N 1.958 122.472 120.400 0.190 0.000 2.385 60 D HA 0.185 4.824 4.640 -0.002 0.000 0.254 60 D C -0.081 176.286 176.300 0.111 0.000 1.053 60 D CA -0.312 53.762 54.000 0.123 0.000 0.992 60 D CB 0.855 41.700 40.800 0.075 0.000 1.145 60 D HN 0.459 nan 8.370 nan 0.000 0.523 61 Q N -0.450 119.397 119.800 0.078 0.000 2.461 61 Q HA -0.176 4.162 4.340 -0.002 0.000 0.273 61 Q C -0.303 175.736 176.000 0.065 0.000 1.163 61 Q CA 0.625 56.466 55.803 0.063 0.000 0.929 61 Q CB -1.364 27.407 28.738 0.056 0.000 1.334 61 Q HN 0.412 nan 8.270 nan 0.000 0.499 62 I N 1.108 121.719 120.570 0.068 0.000 2.474 62 I HA 0.145 4.314 4.170 -0.002 0.000 0.287 62 I C 0.895 177.028 176.117 0.026 0.000 1.048 62 I CA -0.838 60.488 61.300 0.044 0.000 1.383 62 I CB 0.546 38.564 38.000 0.029 0.000 1.412 62 I HN 0.188 nan 8.210 nan 0.000 0.531 63 L N 8.290 129.523 121.223 0.017 0.000 2.349 63 L HA 0.453 4.792 4.340 -0.002 0.000 0.275 63 L C -0.438 176.435 176.870 0.005 0.000 1.115 63 L CA 0.513 55.361 54.840 0.014 0.000 0.820 63 L CB 0.280 42.346 42.059 0.013 0.000 1.135 63 L HN 0.344 nan 8.230 nan 0.000 0.445 64 I N 4.307 124.883 120.570 0.010 0.000 2.582 64 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 64 I C -0.711 175.416 176.117 0.016 0.000 1.066 64 I CA -0.637 60.666 61.300 0.005 0.000 1.053 64 I CB 2.097 40.099 38.000 0.003 0.000 1.241 64 I HN 0.598 nan 8.210 nan 0.000 0.421 65 E N 6.100 126.309 120.200 0.015 0.000 2.063 65 E HA 0.437 4.786 4.350 -0.002 0.000 0.265 65 E C -0.932 175.685 176.600 0.027 0.000 0.919 65 E CA -0.483 55.936 56.400 0.031 0.000 0.756 65 E CB 1.775 31.492 29.700 0.030 0.000 1.120 65 E HN 0.390 nan 8.360 nan 0.000 0.414 66 I N 2.232 122.819 120.570 0.028 0.000 2.312 66 I HA 0.033 4.202 4.170 -0.002 0.000 0.291 66 I C 0.530 176.641 176.117 -0.010 0.000 1.031 66 I CA -0.321 60.972 61.300 -0.010 0.000 1.293 66 I CB 0.958 38.929 38.000 -0.048 0.000 1.403 66 I HN 0.708 nan 8.210 nan 0.000 0.484 67 C N 6.594 125.895 119.300 0.002 0.000 3.744 67 C HA -0.189 4.270 4.460 -0.002 0.000 0.290 67 C C 1.642 176.733 174.990 0.170 0.000 1.385 67 C CA 0.725 59.764 59.018 0.034 0.000 2.099 67 C CB -2.464 25.256 27.740 -0.034 0.000 1.359 67 C HN 1.309 nan 8.230 nan 0.000 0.629 68 G N 0.737 109.623 108.800 0.143 0.000 2.168 68 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.263 68 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.263 68 G C -0.303 174.705 174.900 0.179 0.000 0.977 68 G CA 0.878 46.063 45.100 0.142 0.000 0.659 68 G HN 1.057 nan 8.290 nan 0.000 0.533 69 H N 0.328 119.400 119.070 0.004 0.000 2.459 69 H HA 0.598 5.153 4.556 -0.001 0.000 0.332 69 H C 0.405 175.736 175.328 0.004 0.000 1.094 69 H CA -0.634 55.417 56.048 0.004 0.000 1.224 69 H CB 1.060 30.825 29.762 0.005 0.000 1.449 69 H HN 0.235 nan 8.280 nan 0.000 0.484 70 K N 1.686 122.149 120.400 0.106 0.000 2.143 70 K HA 0.796 5.114 4.320 -0.002 0.000 0.272 70 K C -0.549 176.086 176.600 0.059 0.000 1.001 70 K CA -0.784 55.541 56.287 0.063 0.000 0.915 70 K CB 1.743 34.264 32.500 0.035 0.000 1.047 70 K HN 0.700 nan 8.250 nan 0.000 0.458 71 A N 2.921 125.767 122.820 0.044 0.000 2.604 71 A HA 0.631 4.950 4.320 -0.002 0.000 0.295 71 A C -1.332 176.270 177.584 0.029 0.000 1.067 71 A CA -0.773 51.286 52.037 0.036 0.000 0.683 71 A CB 1.146 20.168 19.000 0.036 0.000 1.281 71 A HN 0.650 nan 8.150 nan 0.000 0.407 72 I N 1.049 121.636 120.570 0.028 0.000 2.498 72 I HA 0.702 4.871 4.170 -0.002 0.000 0.290 72 I C 0.513 176.649 176.117 0.031 0.000 1.032 72 I CA -0.238 61.079 61.300 0.029 0.000 1.073 72 I CB 2.308 40.325 38.000 0.028 0.000 1.251 72 I HN 1.017 nan 8.210 nan 0.000 0.426 73 G N 3.082 111.904 108.800 0.036 0.000 2.548 73 G HA2 0.358 4.316 3.960 -0.002 0.000 0.301 73 G HA3 0.358 4.316 3.960 -0.002 0.000 0.301 73 G C -1.345 173.588 174.900 0.055 0.000 1.349 73 G CA -0.455 44.669 45.100 0.040 0.000 0.792 73 G HN 0.330 nan 8.290 nan 0.000 0.481 74 T N 0.392 114.981 114.554 0.057 0.000 2.794 74 T HA 0.510 4.859 4.350 -0.002 0.000 0.296 74 T C -0.192 174.555 174.700 0.077 0.000 0.949 74 T CA 0.008 62.154 62.100 0.078 0.000 1.101 74 T CB 1.278 70.186 68.868 0.068 0.000 0.905 74 T HN 0.467 nan 8.240 nan 0.000 0.516 75 V N 5.049 125.029 119.914 0.110 0.000 2.604 75 V HA 0.486 4.605 4.120 -0.002 0.000 0.305 75 V C -0.318 175.868 176.094 0.153 0.000 1.043 75 V CA -0.897 61.460 62.300 0.094 0.000 0.888 75 V CB 1.823 33.675 31.823 0.048 0.000 0.995 75 V HN 0.714 nan 8.190 nan 0.000 0.429 76 L N 4.886 126.174 121.223 0.107 0.000 2.317 76 L HA 0.728 5.067 4.340 -0.002 0.000 0.281 76 L C -0.834 176.089 176.870 0.088 0.000 1.024 76 L CA -0.840 54.073 54.840 0.121 0.000 0.810 76 L CB 1.963 44.070 42.059 0.080 0.000 1.240 76 L HN 0.315 nan 8.230 nan 0.000 0.427 77 V N 1.918 121.895 119.914 0.104 0.000 2.531 77 V HA 0.923 5.041 4.120 -0.002 0.000 0.301 77 V C 0.266 176.356 176.094 -0.007 0.000 1.034 77 V CA -0.230 62.088 62.300 0.030 0.000 0.865 77 V CB 1.443 33.274 31.823 0.013 0.000 0.995 77 V HN 1.008 nan 8.190 nan 0.000 0.424 78 G N 4.898 113.684 108.800 -0.022 0.000 2.490 78 G HA2 0.504 4.463 3.960 -0.002 0.000 0.308 78 G HA3 0.504 4.463 3.960 -0.002 0.000 0.308 78 G C -3.154 171.726 174.900 -0.033 0.000 1.286 78 G CA -0.592 44.488 45.100 -0.034 0.000 0.825 78 G HN 0.400 nan 8.290 nan 0.000 0.479 79 P HA 0.203 nan 4.420 nan 0.000 0.237 79 P C -0.156 177.126 177.300 -0.030 0.000 1.788 79 P CA 0.454 63.532 63.100 -0.036 0.000 1.061 79 P CB 0.105 31.779 31.700 -0.044 0.000 1.967 80 T N 1.993 116.533 114.554 -0.024 0.000 2.859 80 T HA 0.441 4.790 4.350 -0.002 0.000 0.281 80 T C -1.535 173.152 174.700 -0.021 0.000 1.005 80 T CA -2.170 59.919 62.100 -0.019 0.000 1.025 80 T CB 1.115 69.975 68.868 -0.013 0.000 0.977 80 T HN -0.053 nan 8.240 nan 0.000 0.458 81 P HA 0.069 nan 4.420 nan 0.000 0.217 81 P C 0.147 177.437 177.300 -0.017 0.000 1.151 81 P CA 0.559 63.648 63.100 -0.018 0.000 0.828 81 P CB -0.028 31.662 31.700 -0.017 0.000 0.788 82 V N -3.356 116.549 119.914 -0.015 0.000 2.823 82 V HA 0.530 4.649 4.120 -0.002 0.000 0.312 82 V C -0.734 175.351 176.094 -0.015 0.000 1.072 82 V CA -1.334 60.957 62.300 -0.014 0.000 0.937 82 V CB 1.883 33.698 31.823 -0.012 0.000 1.013 82 V HN -0.191 nan 8.190 nan 0.000 0.430 83 N N 3.343 122.033 118.700 -0.016 0.000 2.468 83 N HA 0.443 5.182 4.740 -0.002 0.000 0.265 83 N C -0.735 174.767 175.510 -0.014 0.000 1.199 83 N CA 0.350 53.390 53.050 -0.016 0.000 0.928 83 N CB 1.085 39.561 38.487 -0.020 0.000 1.059 83 N HN 0.739 nan 8.380 nan 0.000 0.467 84 I N 3.260 123.824 120.570 -0.011 0.000 2.418 84 I HA 0.268 4.437 4.170 -0.002 0.000 0.287 84 I C -0.198 175.914 176.117 -0.008 0.000 1.008 84 I CA -0.671 60.624 61.300 -0.009 0.000 1.104 84 I CB 1.596 39.593 38.000 -0.005 0.000 1.264 84 I HN 0.185 nan 8.210 nan 0.000 0.438 85 I N 5.719 126.283 120.570 -0.011 0.000 2.312 85 I HA 0.364 4.533 4.170 -0.002 0.000 0.291 85 I C 0.883 176.996 176.117 -0.007 0.000 1.031 85 I CA 0.076 61.370 61.300 -0.010 0.000 1.293 85 I CB 0.469 38.458 38.000 -0.018 0.000 1.403 85 I HN 0.617 nan 8.210 nan 0.000 0.484 86 G N 5.921 114.721 108.800 -0.001 0.000 2.568 86 G HA2 0.388 4.347 3.960 -0.002 0.000 0.293 86 G HA3 0.388 4.347 3.960 -0.002 0.000 0.293 86 G C 0.800 175.702 174.900 0.003 0.000 1.347 86 G CA -0.521 44.581 45.100 0.002 0.000 1.039 86 G HN 0.566 nan 8.290 nan 0.000 0.523 87 R N 0.115 120.618 120.500 0.006 0.000 2.189 87 R HA -0.079 4.260 4.340 -0.002 0.000 0.218 87 R C 2.264 178.570 176.300 0.010 0.000 1.074 87 R CA 1.012 57.116 56.100 0.007 0.000 0.991 87 R CB -0.070 30.234 30.300 0.008 0.000 0.883 87 R HN 0.673 nan 8.270 nan 0.000 0.457 88 N N 1.171 119.879 118.700 0.013 0.000 2.289 88 N HA -0.183 4.556 4.740 -0.002 0.000 0.184 88 N C 1.488 177.008 175.510 0.016 0.000 1.016 88 N CA 1.332 54.392 53.050 0.016 0.000 0.872 88 N CB -0.178 38.321 38.487 0.021 0.000 0.973 88 N HN 0.292 nan 8.380 nan 0.000 0.433 89 L N -0.172 121.059 121.223 0.012 0.000 2.408 89 L HA 0.223 4.562 4.340 -0.002 0.000 0.215 89 L C 2.305 179.177 176.870 0.004 0.000 1.081 89 L CA 0.033 54.879 54.840 0.010 0.000 0.840 89 L CB -0.104 41.959 42.059 0.007 0.000 1.002 89 L HN -0.006 nan 8.230 nan 0.000 0.468 90 L N 0.141 121.364 121.223 -0.001 0.000 2.265 90 L HA -0.154 4.184 4.340 -0.002 0.000 0.215 90 L C 2.695 179.566 176.870 0.001 0.000 1.117 90 L CA 1.656 56.491 54.840 -0.008 0.000 0.782 90 L CB -0.815 41.239 42.059 -0.009 0.000 0.914 90 L HN 0.443 nan 8.230 nan 0.000 0.441 91 T N -4.020 110.539 114.554 0.009 0.000 2.951 91 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 91 T C 1.748 176.461 174.700 0.021 0.000 1.073 91 T CA 0.683 62.791 62.100 0.014 0.000 1.134 91 T CB -0.102 68.775 68.868 0.014 0.000 0.884 91 T HN 0.361 nan 8.240 nan 0.000 0.479 92 Q N 0.964 120.778 119.800 0.022 0.000 2.123 92 Q HA 0.098 4.437 4.340 -0.002 0.000 0.199 92 Q C 2.321 178.352 176.000 0.051 0.000 0.966 92 Q CA 1.394 57.216 55.803 0.032 0.000 0.845 92 Q CB -0.371 28.386 28.738 0.031 0.000 0.907 92 Q HN 0.835 nan 8.270 nan 0.000 0.439 93 I N -3.189 117.408 120.570 0.045 0.000 3.646 93 I HA 0.293 4.462 4.170 -0.002 0.000 0.301 93 I C 0.800 176.966 176.117 0.082 0.000 1.276 93 I CA 0.548 61.898 61.300 0.084 0.000 1.254 93 I CB -0.426 37.547 38.000 -0.044 0.000 1.020 93 I HN 0.152 nan 8.210 nan 0.000 0.473 94 G N 1.344 110.175 108.800 0.052 0.000 2.221 94 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.265 94 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.265 94 G C 0.225 175.140 174.900 0.026 0.000 1.041 94 G CA 0.107 45.234 45.100 0.044 0.000 0.807 94 G HN 0.611 nan 8.290 nan 0.000 0.502 95 C N 2.295 121.600 119.300 0.008 0.000 2.566 95 C HA 0.715 5.174 4.460 -0.002 0.000 0.393 95 C C 1.307 176.302 174.990 0.008 0.000 1.309 95 C CA 0.536 59.553 59.018 -0.001 0.000 1.801 95 C CB -0.956 26.772 27.740 -0.020 0.000 2.493 95 C HN 0.956 nan 8.230 nan 0.000 0.575 96 T N 4.932 119.494 114.554 0.014 0.000 2.932 96 T HA 0.618 4.967 4.350 -0.002 0.000 0.289 96 T C -0.578 174.139 174.700 0.029 0.000 1.039 96 T CA -0.799 61.313 62.100 0.020 0.000 1.024 96 T CB 1.073 69.952 68.868 0.018 0.000 1.090 96 T HN 0.604 nan 8.240 nan 0.000 0.496 97 L N 2.282 123.532 121.223 0.044 0.000 2.334 97 L HA 0.532 4.871 4.340 -0.002 0.000 0.277 97 L C 0.210 177.136 176.870 0.093 0.000 1.075 97 L CA -0.836 54.048 54.840 0.074 0.000 0.804 97 L CB 0.988 43.113 42.059 0.109 0.000 1.174 97 L HN 0.720 nan 8.230 nan 0.000 0.438 98 N N 3.435 122.206 118.700 0.118 0.000 2.310 98 N HA 0.611 5.350 4.740 -0.002 0.000 0.292 98 N C -1.252 174.389 175.510 0.218 0.000 1.049 98 N CA -0.297 52.816 53.050 0.105 0.000 0.849 98 N CB 2.857 41.378 38.487 0.057 0.000 1.532 98 N HN 0.430 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574