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 1g2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.715 120.527 119.800 0.019 0.000 2.333 2 Q HA 0.635 4.977 4.340 0.003 0.000 0.268 2 Q C -1.034 174.978 176.000 0.020 0.000 1.007 2 Q CA -0.631 55.182 55.803 0.016 0.000 0.810 2 Q CB 0.997 29.748 28.738 0.022 0.000 1.264 2 Q HN 0.363 nan 8.270 nan 0.000 0.452 3 I N 3.929 124.504 120.570 0.009 0.000 2.339 3 I HA 0.262 4.434 4.170 0.003 0.000 0.290 3 I C 0.585 176.702 176.117 -0.000 0.000 0.994 3 I CA -0.686 60.621 61.300 0.011 0.000 1.191 3 I CB 1.608 39.608 38.000 0.000 0.000 1.343 3 I HN 0.648 nan 8.210 nan 0.000 0.458 4 T N 3.750 118.316 114.554 0.020 0.000 2.849 4 T HA 0.474 4.826 4.350 0.003 0.000 0.284 4 T C 0.382 175.043 174.700 -0.064 0.000 1.004 4 T CA -0.637 61.446 62.100 -0.028 0.000 1.021 4 T CB 1.347 70.265 68.868 0.083 0.000 1.013 4 T HN 0.481 nan 8.240 nan 0.000 0.527 5 L N 0.417 121.513 121.223 -0.212 0.000 3.017 5 L HA 0.332 4.674 4.340 0.003 0.000 0.255 5 L C 0.967 177.755 176.870 -0.137 0.000 1.247 5 L CA -0.594 54.148 54.840 -0.164 0.000 1.038 5 L CB -0.322 41.623 42.059 -0.190 0.000 1.380 5 L HN 0.778 nan 8.230 nan 0.000 0.548 6 W N 0.474 121.767 121.300 -0.011 0.000 2.425 6 W HA -0.056 4.605 4.660 0.003 0.000 0.277 6 W C 1.034 177.546 176.519 -0.011 0.000 1.231 6 W CA 0.051 57.389 57.345 -0.011 0.000 1.248 6 W CB 0.142 29.597 29.460 -0.008 0.000 1.117 6 W HN 0.218 nan 8.180 nan 0.000 0.568 7 Q N -1.068 118.851 119.800 0.200 0.000 2.496 7 Q HA 0.380 4.722 4.340 0.003 0.000 0.286 7 Q C -0.301 175.732 176.000 0.056 0.000 1.103 7 Q CA -0.974 54.896 55.803 0.111 0.000 0.813 7 Q CB 1.064 29.861 28.738 0.098 0.000 1.444 7 Q HN -0.147 nan 8.270 nan 0.000 0.443 8 R N 2.000 122.521 120.500 0.035 0.000 2.570 8 R HA 0.118 4.460 4.340 0.003 0.000 0.277 8 R C -1.898 174.409 176.300 0.012 0.000 1.039 8 R CA -1.007 55.101 56.100 0.013 0.000 1.065 8 R CB -0.003 30.302 30.300 0.008 0.000 0.964 8 R HN 0.382 nan 8.270 nan 0.000 0.428 9 P HA 0.079 nan 4.420 nan 0.000 0.238 9 P C -0.770 176.529 177.300 -0.002 0.000 1.794 9 P CA 0.173 63.272 63.100 -0.001 0.000 1.088 9 P CB 0.152 31.844 31.700 -0.013 0.000 1.923 10 L N 3.382 124.608 121.223 0.004 0.000 2.312 10 L HA 0.531 4.872 4.340 0.003 0.000 0.281 10 L C 0.852 177.724 176.870 0.004 0.000 1.070 10 L CA -0.823 54.019 54.840 0.002 0.000 0.805 10 L CB 1.657 43.718 42.059 0.005 0.000 1.174 10 L HN 0.141 nan 8.230 nan 0.000 0.434 11 V N -0.794 119.121 119.914 0.001 0.000 3.130 11 V HA 0.629 4.751 4.120 0.003 0.000 0.310 11 V C -0.230 175.867 176.094 0.005 0.000 1.158 11 V CA -0.624 61.678 62.300 0.005 0.000 1.029 11 V CB 1.980 33.804 31.823 0.001 0.000 1.057 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 3.877 118.436 114.554 0.010 0.000 2.845 12 T HA 0.745 5.096 4.350 0.003 0.000 0.288 12 T C -0.085 174.622 174.700 0.011 0.000 0.980 12 T CA 0.027 62.133 62.100 0.009 0.000 1.071 12 T CB 0.774 69.649 68.868 0.011 0.000 0.941 12 T HN 1.007 nan 8.240 nan 0.000 0.487 13 I N -0.482 120.091 120.570 0.006 0.000 2.892 13 I HA 0.762 4.934 4.170 0.003 0.000 0.306 13 I C -0.813 175.305 176.117 0.003 0.000 1.078 13 I CA -1.250 60.054 61.300 0.007 0.000 1.032 13 I CB 2.324 40.325 38.000 0.002 0.000 1.229 13 I HN 0.374 nan 8.210 nan 0.000 0.435 14 K N 5.326 125.729 120.400 0.004 0.000 2.413 14 K HA 0.699 5.021 4.320 0.003 0.000 0.257 14 K C -1.884 174.712 176.600 -0.007 0.000 0.946 14 K CA -0.700 55.586 56.287 -0.002 0.000 0.823 14 K CB 2.152 34.653 32.500 0.002 0.000 1.109 14 K HN 0.848 nan 8.250 nan 0.000 0.427 15 I N 2.781 123.341 120.570 -0.016 0.000 2.610 15 I HA 0.333 4.505 4.170 0.003 0.000 0.289 15 I C 0.235 176.331 176.117 -0.035 0.000 1.163 15 I CA 0.109 61.393 61.300 -0.026 0.000 1.044 15 I CB 1.717 39.697 38.000 -0.035 0.000 1.251 15 I HN 0.896 nan 8.210 nan 0.000 0.424 16 G N 4.623 113.401 108.800 -0.036 0.000 2.249 16 G HA2 -0.138 3.823 3.960 0.003 0.000 0.273 16 G HA3 -0.138 3.823 3.960 0.003 0.000 0.273 16 G C 1.083 175.966 174.900 -0.027 0.000 1.036 16 G CA 0.578 45.654 45.100 -0.039 0.000 0.824 16 G HN 2.099 nan 8.290 nan 0.000 0.504 17 G N -1.869 106.919 108.800 -0.019 0.000 2.245 17 G HA2 -0.302 3.660 3.960 0.003 0.000 0.264 17 G HA3 -0.302 3.660 3.960 0.003 0.000 0.264 17 G C 0.435 175.327 174.900 -0.014 0.000 0.985 17 G CA 1.273 46.364 45.100 -0.014 0.000 0.625 17 G HN 1.229 nan 8.290 nan 0.000 0.536 18 Q N -0.135 119.654 119.800 -0.019 0.000 2.259 18 Q HA 0.695 5.037 4.340 0.003 0.000 0.249 18 Q C 0.254 176.246 176.000 -0.015 0.000 0.914 18 Q CA -0.388 55.404 55.803 -0.018 0.000 0.904 18 Q CB 1.555 30.278 28.738 -0.025 0.000 1.213 18 Q HN 0.392 nan 8.270 nan 0.000 0.428 19 L N 2.268 123.484 121.223 -0.011 0.000 2.325 19 L HA 0.517 4.859 4.340 0.003 0.000 0.279 19 L C -0.217 176.647 176.870 -0.010 0.000 1.054 19 L CA -0.295 54.540 54.840 -0.008 0.000 0.804 19 L CB 1.022 43.079 42.059 -0.004 0.000 1.200 19 L HN 0.526 nan 8.230 nan 0.000 0.436 20 K N 1.705 122.100 120.400 -0.008 0.000 2.556 20 K HA 0.345 4.666 4.320 0.003 0.000 0.274 20 K C -1.450 175.147 176.600 -0.006 0.000 0.966 20 K CA -0.867 55.414 56.287 -0.009 0.000 0.865 20 K CB 2.737 35.228 32.500 -0.014 0.000 1.444 20 K HN 0.442 nan 8.250 nan 0.000 0.433 21 E N 1.017 121.214 120.200 -0.006 0.000 2.197 21 E HA 0.599 4.951 4.350 0.003 0.000 0.281 21 E C -1.564 175.033 176.600 -0.006 0.000 0.995 21 E CA -0.576 55.822 56.400 -0.004 0.000 0.808 21 E CB 1.389 31.087 29.700 -0.003 0.000 1.093 21 E HN 0.609 nan 8.360 nan 0.000 0.394 22 A N 3.908 126.725 122.820 -0.005 0.000 2.498 22 A HA 0.528 4.850 4.320 0.003 0.000 0.298 22 A C -1.710 175.869 177.584 -0.008 0.000 1.075 22 A CA -0.788 51.244 52.037 -0.008 0.000 0.714 22 A CB 1.345 20.339 19.000 -0.009 0.000 1.299 22 A HN 0.575 nan 8.150 nan 0.000 0.407 23 L N 1.588 122.804 121.223 -0.011 0.000 2.289 23 L HA 0.549 4.891 4.340 0.003 0.000 0.285 23 L C -0.744 176.117 176.870 -0.015 0.000 1.049 23 L CA -0.241 54.592 54.840 -0.012 0.000 0.804 23 L CB 0.714 42.764 42.059 -0.014 0.000 1.195 23 L HN 0.583 nan 8.230 nan 0.000 0.428 24 L N 5.021 126.234 121.223 -0.017 0.000 2.315 24 L HA 0.291 4.633 4.340 0.003 0.000 0.283 24 L C -0.408 176.448 176.870 -0.023 0.000 1.089 24 L CA -0.076 54.751 54.840 -0.021 0.000 0.833 24 L CB 0.458 42.503 42.059 -0.024 0.000 1.170 24 L HN 0.595 nan 8.230 nan 0.000 0.442 25 D N 2.194 122.580 120.400 -0.022 0.000 2.446 25 D HA 0.097 4.738 4.640 0.003 0.000 0.251 25 D C 1.194 177.480 176.300 -0.023 0.000 1.137 25 D CA -0.340 53.645 54.000 -0.025 0.000 0.890 25 D CB 1.501 42.286 40.800 -0.025 0.000 1.071 25 D HN 0.600 nan 8.370 nan 0.000 0.528 26 T N -0.251 114.288 114.554 -0.025 0.000 3.051 26 T HA 0.002 4.354 4.350 0.003 0.000 0.269 26 T C 1.706 176.394 174.700 -0.020 0.000 1.127 26 T CA 0.776 62.864 62.100 -0.020 0.000 1.107 26 T CB 0.107 68.963 68.868 -0.019 0.000 0.898 26 T HN 0.293 nan 8.240 nan 0.000 0.517 27 G N 0.856 109.640 108.800 -0.026 0.000 2.683 27 G HA2 0.453 4.415 3.960 0.003 0.000 0.213 27 G HA3 0.453 4.415 3.960 0.003 0.000 0.213 27 G C 0.588 175.472 174.900 -0.026 0.000 1.142 27 G CA 0.060 45.144 45.100 -0.027 0.000 0.793 27 G HN 0.814 nan 8.290 nan 0.000 0.534 28 A N 0.687 123.492 122.820 -0.024 0.000 2.320 28 A HA 0.489 4.811 4.320 0.003 0.000 0.287 28 A C 0.790 178.366 177.584 -0.014 0.000 1.181 28 A CA -0.363 51.660 52.037 -0.023 0.000 0.831 28 A CB 0.626 19.612 19.000 -0.023 0.000 1.102 28 A HN 0.076 nan 8.150 nan 0.000 0.513 29 D N 0.951 121.345 120.400 -0.010 0.000 2.117 29 D HA -0.040 4.602 4.640 0.003 0.000 0.198 29 D C 0.122 176.424 176.300 0.003 0.000 0.982 29 D CA 1.489 55.488 54.000 -0.001 0.000 0.828 29 D CB 0.221 41.023 40.800 0.004 0.000 0.967 29 D HN 0.606 nan 8.370 nan 0.000 0.464 30 D N -0.611 119.791 120.400 0.004 0.000 2.467 30 D HA 0.279 4.921 4.640 0.003 0.000 0.245 30 D C -0.375 175.929 176.300 0.007 0.000 1.038 30 D CA -0.278 53.729 54.000 0.011 0.000 1.038 30 D CB 1.755 42.567 40.800 0.020 0.000 1.278 30 D HN -0.232 nan 8.370 nan 0.000 0.564 31 T N 0.421 114.983 114.554 0.014 0.000 2.799 31 T HA 0.407 4.759 4.350 0.003 0.000 0.286 31 T C -0.490 174.219 174.700 0.014 0.000 0.973 31 T CA -0.458 61.648 62.100 0.010 0.000 1.035 31 T CB 1.185 70.061 68.868 0.012 0.000 0.932 31 T HN 0.086 nan 8.240 nan 0.000 0.469 32 V N 6.244 126.160 119.914 0.004 0.000 2.525 32 V HA 0.646 4.768 4.120 0.003 0.000 0.299 32 V C -1.254 174.837 176.094 -0.005 0.000 1.034 32 V CA -0.735 61.567 62.300 0.004 0.000 0.863 32 V CB 0.998 32.819 31.823 -0.003 0.000 0.999 32 V HN 0.766 nan 8.190 nan 0.000 0.423 33 L N 5.413 126.633 121.223 -0.007 0.000 2.319 33 L HA 0.638 4.980 4.340 0.003 0.000 0.267 33 L C 0.391 177.248 176.870 -0.023 0.000 1.011 33 L CA -0.881 53.948 54.840 -0.018 0.000 0.818 33 L CB 1.990 44.033 42.059 -0.026 0.000 1.316 33 L HN 0.793 nan 8.230 nan 0.000 0.432 34 E N 0.771 120.956 120.200 -0.026 0.000 2.425 34 E HA 0.043 4.395 4.350 0.003 0.000 0.258 34 E C -0.710 175.867 176.600 -0.038 0.000 1.151 34 E CA -0.736 55.647 56.400 -0.028 0.000 0.958 34 E CB 0.572 30.257 29.700 -0.025 0.000 0.968 34 E HN 0.329 nan 8.360 nan 0.000 0.451 35 E N 1.463 121.639 120.200 -0.039 0.000 2.708 35 E HA -0.046 4.305 4.350 0.003 0.000 0.260 35 E C 0.123 176.691 176.600 -0.054 0.000 0.937 35 E CA 0.966 57.336 56.400 -0.050 0.000 0.953 35 E CB 0.098 29.771 29.700 -0.045 0.000 0.915 35 E HN 0.546 nan 8.360 nan 0.000 0.487 36 M N -0.630 118.928 119.600 -0.071 0.000 2.790 36 M HA 0.315 4.797 4.480 0.003 0.000 0.272 36 M C -0.923 175.316 176.300 -0.103 0.000 1.168 36 M CA -0.838 54.415 55.300 -0.079 0.000 0.829 36 M CB 1.831 34.380 32.600 -0.086 0.000 1.675 36 M HN 0.092 nan 8.290 nan 0.000 0.505 37 S N 1.246 116.890 115.700 -0.093 0.000 2.457 37 S HA 0.819 5.291 4.470 0.003 0.000 0.289 37 S C -1.104 173.399 174.600 -0.161 0.000 1.163 37 S CA -0.621 57.525 58.200 -0.091 0.000 1.078 37 S CB 0.333 63.510 63.200 -0.037 0.000 0.987 37 S HN 0.576 nan 8.310 nan 0.000 0.482 38 L N 6.154 127.222 121.223 -0.258 0.000 2.401 38 L HA 0.570 4.912 4.340 0.003 0.000 0.266 38 L C -2.043 174.747 176.870 -0.134 0.000 0.991 38 L CA -2.056 52.561 54.840 -0.371 0.000 0.818 38 L CB 2.428 43.933 42.059 -0.924 0.000 1.321 38 L HN 0.532 nan 8.230 nan 0.000 0.413 39 P HA 0.401 nan 4.420 nan 0.000 0.274 39 P C -0.040 177.389 177.300 0.214 0.000 1.237 39 P CA 0.271 63.429 63.100 0.096 0.000 0.793 39 P CB 1.366 33.097 31.700 0.051 0.000 0.977 40 G N 0.162 109.096 108.800 0.223 0.000 2.603 40 G HA2 -0.109 3.853 3.960 0.003 0.000 0.686 40 G HA3 -0.109 3.853 3.960 0.003 0.000 0.686 40 G C -0.919 174.137 174.900 0.261 0.000 1.286 40 G CA -0.718 44.518 45.100 0.226 0.000 0.871 40 G HN 0.820 nan 8.290 nan 0.000 0.568 41 R N -0.244 120.324 120.500 0.114 0.000 2.528 41 R HA 0.663 5.005 4.340 0.003 0.000 0.271 41 R C 0.382 176.625 176.300 -0.094 0.000 1.056 41 R CA -0.410 55.665 56.100 -0.041 0.000 1.117 41 R CB 0.537 30.763 30.300 -0.123 0.000 1.085 41 R HN 0.869 nan 8.270 nan 0.000 0.530 42 W N 1.510 122.632 121.300 -0.296 0.000 2.992 42 W HA 0.523 5.185 4.660 0.003 0.000 0.342 42 W C -1.562 174.801 176.519 -0.261 0.000 1.176 42 W CA -1.100 55.947 57.345 -0.496 0.000 1.118 42 W CB 0.780 29.662 29.460 -0.963 0.000 1.457 42 W HN 0.335 nan 8.180 nan 0.000 0.573 43 K N 2.231 122.711 120.400 0.133 0.000 2.378 43 K HA 0.414 4.736 4.320 0.003 0.000 0.252 43 K C -2.488 174.306 176.600 0.324 0.000 0.931 43 K CA -1.733 54.606 56.287 0.086 0.000 0.794 43 K CB 2.925 35.431 32.500 0.009 0.000 1.181 43 K HN 0.043 nan 8.250 nan 0.000 0.425 44 P HA 0.150 nan 4.420 nan 0.000 0.275 44 P C -1.166 176.222 177.300 0.147 0.000 1.228 44 P CA -0.224 63.057 63.100 0.301 0.000 0.786 44 P CB 1.144 33.018 31.700 0.291 0.000 0.927 45 K N 1.618 122.086 120.400 0.114 0.000 2.555 45 K HA 0.598 4.919 4.320 0.003 0.000 0.279 45 K C -1.602 175.054 176.600 0.094 0.000 0.986 45 K CA -0.937 55.404 56.287 0.090 0.000 0.880 45 K CB 1.796 34.346 32.500 0.083 0.000 1.474 45 K HN 0.283 nan 8.250 nan 0.000 0.433 46 M N 3.972 123.641 119.600 0.114 0.000 2.253 46 M HA 0.511 4.993 4.480 0.003 0.000 0.314 46 M C -1.237 175.224 176.300 0.268 0.000 1.019 46 M CA -0.694 54.715 55.300 0.181 0.000 0.932 46 M CB 1.375 34.060 32.600 0.142 0.000 1.606 46 M HN 0.489 nan 8.290 nan 0.000 0.430 47 I N 1.189 121.903 120.570 0.240 0.000 2.545 47 I HA 1.015 5.186 4.170 0.003 0.000 0.292 47 I C -0.194 175.826 176.117 -0.162 0.000 1.040 47 I CA -0.786 60.570 61.300 0.094 0.000 1.068 47 I CB 1.964 39.974 38.000 0.016 0.000 1.251 47 I HN 0.680 nan 8.210 nan 0.000 0.424 48 G N 2.424 110.807 108.800 -0.696 0.000 2.537 48 G HA2 0.871 4.833 3.960 0.003 0.000 0.308 48 G HA3 0.871 4.833 3.960 0.003 0.000 0.308 48 G C -0.739 173.766 174.900 -0.658 0.000 1.237 48 G CA -0.595 43.702 45.100 -1.338 0.000 0.968 48 G HN 1.114 nan 8.290 nan 0.000 0.481 49 G N -1.202 107.303 108.800 -0.492 0.000 2.578 49 G HA2 0.431 4.393 3.960 0.003 0.000 0.302 49 G HA3 0.431 4.393 3.960 0.003 0.000 0.302 49 G C -0.873 173.920 174.900 -0.179 0.000 1.243 49 G CA -0.950 43.995 45.100 -0.258 0.000 0.843 49 G HN 0.712 nan 8.290 nan 0.000 0.486 50 I N 1.795 122.300 120.570 -0.108 0.000 2.683 50 I HA 0.283 4.455 4.170 0.003 0.000 0.286 50 I C 1.601 177.683 176.117 -0.058 0.000 1.175 50 I CA 2.083 63.343 61.300 -0.067 0.000 1.429 50 I CB 0.608 38.578 38.000 -0.049 0.000 1.371 50 I HN 1.322 nan 8.210 nan 0.000 0.569 51 G N 3.676 112.456 108.800 -0.033 0.000 2.258 51 G HA2 -0.040 3.922 3.960 0.003 0.000 0.233 51 G HA3 -0.040 3.922 3.960 0.003 0.000 0.233 51 G C 0.484 175.388 174.900 0.006 0.000 1.006 51 G CA -0.180 44.912 45.100 -0.014 0.000 0.620 51 G HN 1.540 nan 8.290 nan 0.000 0.511 52 G N -1.287 107.503 108.800 -0.018 0.000 2.280 52 G HA2 0.435 4.397 3.960 0.003 0.000 0.277 52 G HA3 0.435 4.397 3.960 0.003 0.000 0.277 52 G C -0.658 174.223 174.900 -0.031 0.000 1.288 52 G CA -0.126 45.015 45.100 0.067 0.000 1.075 52 G HN 1.064 nan 8.290 nan 0.000 0.480 53 F N 0.573 120.523 119.950 0.001 0.000 2.483 53 F HA 0.854 5.381 4.527 -0.000 0.000 0.329 53 F C 0.967 176.768 175.800 0.000 0.000 1.064 53 F CA -0.382 57.619 58.000 0.002 0.000 0.986 53 F CB 1.841 40.843 39.000 0.004 0.000 1.218 53 F HN 0.657 nan 8.300 nan 0.000 0.484 54 I N -1.012 119.670 120.570 0.186 0.000 2.865 54 I HA 0.542 4.714 4.170 0.003 0.000 0.302 54 I C -1.203 174.977 176.117 0.105 0.000 1.140 54 I CA -1.157 60.205 61.300 0.103 0.000 1.021 54 I CB 2.241 40.266 38.000 0.041 0.000 1.233 54 I HN 0.459 nan 8.210 nan 0.000 0.427 55 K N 4.151 124.591 120.400 0.067 0.000 2.234 55 K HA 0.687 5.009 4.320 0.003 0.000 0.282 55 K C -0.796 175.816 176.600 0.018 0.000 1.039 55 K CA -0.561 55.757 56.287 0.052 0.000 0.928 55 K CB 1.401 33.924 32.500 0.038 0.000 1.039 55 K HN 0.691 nan 8.250 nan 0.000 0.470 56 V N 0.703 120.629 119.914 0.020 0.000 3.141 56 V HA 0.637 4.758 4.120 0.003 0.000 0.312 56 V C -1.029 175.041 176.094 -0.041 0.000 1.157 56 V CA -1.267 61.024 62.300 -0.015 0.000 1.041 56 V CB 1.827 33.658 31.823 0.015 0.000 1.071 56 V HN 0.784 nan 8.190 nan 0.000 0.441 57 R N 1.418 121.854 120.500 -0.107 0.000 2.387 57 R HA 0.482 4.823 4.340 0.003 0.000 0.314 57 R C -0.735 175.553 176.300 -0.020 0.000 0.958 57 R CA -0.459 55.529 56.100 -0.187 0.000 0.846 57 R CB 1.911 31.805 30.300 -0.677 0.000 1.147 57 R HN 0.887 nan 8.270 nan 0.000 0.447 58 Q N 3.519 123.338 119.800 0.031 0.000 2.322 58 Q HA 0.197 4.539 4.340 0.003 0.000 0.256 58 Q C -1.404 174.583 176.000 -0.021 0.000 0.960 58 Q CA -0.337 55.502 55.803 0.060 0.000 0.934 58 Q CB 0.690 29.471 28.738 0.071 0.000 1.200 58 Q HN 0.509 nan 8.270 nan 0.000 0.435 59 Y N 2.276 122.640 120.300 0.108 0.000 2.377 59 Y HA 0.334 4.886 4.550 0.003 0.000 0.339 59 Y C -0.157 175.786 175.900 0.071 0.000 1.011 59 Y CA -0.746 57.419 58.100 0.108 0.000 1.093 59 Y CB 1.596 40.107 38.460 0.084 0.000 1.201 59 Y HN 0.579 nan 8.280 nan 0.000 0.455 60 D N 1.788 122.307 120.400 0.198 0.000 2.272 60 D HA 0.218 4.859 4.640 0.003 0.000 0.247 60 D C -0.364 176.004 176.300 0.115 0.000 0.990 60 D CA -0.522 53.553 54.000 0.125 0.000 0.931 60 D CB 1.549 42.397 40.800 0.080 0.000 1.195 60 D HN 0.446 nan 8.370 nan 0.000 0.477 61 Q N -0.103 119.745 119.800 0.080 0.000 2.463 61 Q HA -0.142 4.200 4.340 0.003 0.000 0.299 61 Q C -0.954 175.083 176.000 0.061 0.000 1.353 61 Q CA 0.456 56.297 55.803 0.062 0.000 0.828 61 Q CB -1.025 27.746 28.738 0.055 0.000 1.157 61 Q HN 0.371 nan 8.270 nan 0.000 0.436 62 I N 0.724 121.330 120.570 0.061 0.000 2.396 62 I HA 0.253 4.425 4.170 0.003 0.000 0.292 62 I C 0.541 176.673 176.117 0.023 0.000 0.999 62 I CA -1.003 60.320 61.300 0.038 0.000 1.310 62 I CB 0.953 38.969 38.000 0.028 0.000 1.404 62 I HN 0.246 nan 8.210 nan 0.000 0.496 63 L N 8.384 129.615 121.223 0.013 0.000 2.290 63 L HA 0.513 4.855 4.340 0.003 0.000 0.284 63 L C -0.581 176.293 176.870 0.006 0.000 1.078 63 L CA 0.488 55.335 54.840 0.012 0.000 0.815 63 L CB 0.227 42.291 42.059 0.010 0.000 1.162 63 L HN 0.373 nan 8.230 nan 0.000 0.435 64 I N 4.280 124.857 120.570 0.012 0.000 2.647 64 I HA 0.393 4.565 4.170 0.003 0.000 0.295 64 I C -0.612 175.518 176.117 0.022 0.000 1.078 64 I CA -0.675 60.631 61.300 0.011 0.000 1.048 64 I CB 2.204 40.209 38.000 0.009 0.000 1.239 64 I HN 0.568 nan 8.210 nan 0.000 0.421 65 E N 6.190 126.403 120.200 0.021 0.000 2.145 65 E HA 0.548 4.900 4.350 0.003 0.000 0.270 65 E C -1.099 175.527 176.600 0.043 0.000 0.906 65 E CA -0.476 55.946 56.400 0.036 0.000 0.761 65 E CB 2.338 32.054 29.700 0.025 0.000 1.116 65 E HN 0.396 nan 8.360 nan 0.000 0.408 66 I N 2.625 123.236 120.570 0.069 0.000 2.382 66 I HA 0.149 4.321 4.170 0.003 0.000 0.285 66 I C -0.044 176.143 176.117 0.116 0.000 1.007 66 I CA -0.756 60.579 61.300 0.057 0.000 1.142 66 I CB 1.239 39.250 38.000 0.018 0.000 1.289 66 I HN 0.735 nan 8.210 nan 0.000 0.453 67 C N 5.054 124.414 119.300 0.099 0.000 4.365 67 C HA -0.171 4.291 4.460 0.003 0.000 0.299 67 C C 1.612 176.745 174.990 0.238 0.000 1.409 67 C CA 0.719 59.824 59.018 0.144 0.000 2.007 67 C CB -2.443 25.369 27.740 0.120 0.000 1.264 67 C HN 1.295 nan 8.230 nan 0.000 0.777 68 G N -1.426 107.455 108.800 0.136 0.000 2.199 68 G HA2 -0.235 3.727 3.960 0.003 0.000 0.254 68 G HA3 -0.235 3.727 3.960 0.003 0.000 0.254 68 G C -0.349 174.525 174.900 -0.043 0.000 0.982 68 G CA 0.600 45.717 45.100 0.028 0.000 0.632 68 G HN 0.884 nan 8.290 nan 0.000 0.529 69 H N 1.081 120.152 119.070 0.002 0.000 2.552 69 H HA 0.569 5.127 4.556 0.003 0.000 0.311 69 H C 0.430 175.759 175.328 0.002 0.000 1.071 69 H CA -0.293 55.757 56.048 0.003 0.000 1.307 69 H CB 0.925 30.689 29.762 0.003 0.000 1.416 69 H HN 0.231 nan 8.280 nan 0.000 0.464 70 K N 2.129 122.579 120.400 0.083 0.000 2.298 70 K HA 0.627 4.949 4.320 0.003 0.000 0.280 70 K C -0.394 176.242 176.600 0.060 0.000 1.032 70 K CA -0.415 55.905 56.287 0.054 0.000 0.958 70 K CB 0.993 33.509 32.500 0.026 0.000 0.978 70 K HN 0.679 nan 8.250 nan 0.000 0.472 71 A N 3.682 126.529 122.820 0.046 0.000 2.515 71 A HA 0.663 4.985 4.320 0.003 0.000 0.298 71 A C -0.985 176.616 177.584 0.029 0.000 1.059 71 A CA -0.811 51.249 52.037 0.038 0.000 0.698 71 A CB 0.949 19.970 19.000 0.035 0.000 1.289 71 A HN 0.669 nan 8.150 nan 0.000 0.404 72 I N 1.091 121.678 120.570 0.027 0.000 2.509 72 I HA 0.756 4.928 4.170 0.003 0.000 0.293 72 I C 0.584 176.719 176.117 0.029 0.000 1.020 72 I CA -0.242 61.075 61.300 0.027 0.000 1.088 72 I CB 2.382 40.398 38.000 0.027 0.000 1.267 72 I HN 0.998 nan 8.210 nan 0.000 0.430 73 G N 2.818 111.639 108.800 0.034 0.000 2.320 73 G HA2 0.254 4.216 3.960 0.003 0.000 0.296 73 G HA3 0.254 4.216 3.960 0.003 0.000 0.296 73 G C -1.310 173.621 174.900 0.052 0.000 1.306 73 G CA -0.641 44.482 45.100 0.038 0.000 0.836 73 G HN 0.373 nan 8.290 nan 0.000 0.517 74 T N 0.107 114.694 114.554 0.055 0.000 2.884 74 T HA 0.522 4.874 4.350 0.003 0.000 0.298 74 T C -0.082 174.662 174.700 0.074 0.000 0.998 74 T CA 0.035 62.180 62.100 0.075 0.000 1.124 74 T CB 1.294 70.202 68.868 0.067 0.000 0.931 74 T HN 0.658 nan 8.240 nan 0.000 0.531 75 V N 4.454 124.432 119.914 0.107 0.000 2.709 75 V HA 0.466 4.588 4.120 0.003 0.000 0.308 75 V C -0.397 175.779 176.094 0.136 0.000 1.062 75 V CA -0.915 61.439 62.300 0.091 0.000 0.901 75 V CB 1.857 33.715 31.823 0.058 0.000 1.003 75 V HN 0.698 nan 8.190 nan 0.000 0.425 76 L N 4.518 125.796 121.223 0.091 0.000 2.317 76 L HA 0.715 5.057 4.340 0.003 0.000 0.281 76 L C -0.728 176.183 176.870 0.068 0.000 1.024 76 L CA -0.828 54.068 54.840 0.093 0.000 0.810 76 L CB 1.914 44.007 42.059 0.056 0.000 1.240 76 L HN 0.334 nan 8.230 nan 0.000 0.427 77 V N 1.964 121.924 119.914 0.077 0.000 2.448 77 V HA 0.924 5.046 4.120 0.003 0.000 0.295 77 V C 0.325 176.405 176.094 -0.023 0.000 1.025 77 V CA -0.241 62.072 62.300 0.022 0.000 0.859 77 V CB 1.436 33.279 31.823 0.033 0.000 0.988 77 V HN 0.988 nan 8.190 nan 0.000 0.431 78 G N 4.704 113.487 108.800 -0.029 0.000 2.488 78 G HA2 0.500 4.462 3.960 0.003 0.000 0.301 78 G HA3 0.500 4.462 3.960 0.003 0.000 0.301 78 G C -3.069 171.814 174.900 -0.029 0.000 1.339 78 G CA -0.642 44.436 45.100 -0.037 0.000 0.803 78 G HN 0.389 nan 8.290 nan 0.000 0.482 79 P HA 0.141 nan 4.420 nan 0.000 0.238 79 P C 0.281 177.573 177.300 -0.014 0.000 1.714 79 P CA 0.381 63.471 63.100 -0.018 0.000 0.908 79 P CB -0.297 31.395 31.700 -0.013 0.000 1.893 80 T N 1.930 116.474 114.554 -0.017 0.000 2.889 80 T HA 0.271 4.623 4.350 0.003 0.000 0.291 80 T C -0.929 173.762 174.700 -0.016 0.000 0.995 80 T CA -1.828 60.262 62.100 -0.017 0.000 1.092 80 T CB 0.681 69.538 68.868 -0.018 0.000 0.954 80 T HN 0.098 nan 8.240 nan 0.000 0.506 81 P HA 0.151 nan 4.420 nan 0.000 0.229 81 P C 0.101 177.393 177.300 -0.014 0.000 1.160 81 P CA 0.301 63.393 63.100 -0.014 0.000 0.777 81 P CB 0.287 31.979 31.700 -0.013 0.000 0.814 82 V N 0.117 120.022 119.914 -0.016 0.000 3.012 82 V HA 0.356 4.477 4.120 0.003 0.000 0.307 82 V C -1.433 174.652 176.094 -0.016 0.000 1.166 82 V CA -1.100 61.191 62.300 -0.015 0.000 0.974 82 V CB 2.286 34.100 31.823 -0.015 0.000 1.040 82 V HN -0.147 nan 8.190 nan 0.000 0.428 83 N N 5.135 123.826 118.700 -0.015 0.000 2.470 83 N HA 0.457 5.199 4.740 0.003 0.000 0.268 83 N C -0.763 174.739 175.510 -0.014 0.000 1.136 83 N CA 0.247 53.288 53.050 -0.015 0.000 0.961 83 N CB 1.216 39.694 38.487 -0.014 0.000 1.067 83 N HN 0.592 nan 8.380 nan 0.000 0.468 84 I N 3.123 123.685 120.570 -0.014 0.000 2.436 84 I HA 0.288 4.459 4.170 0.003 0.000 0.289 84 I C -0.318 175.792 176.117 -0.012 0.000 1.010 84 I CA -0.751 60.541 61.300 -0.015 0.000 1.098 84 I CB 1.711 39.700 38.000 -0.018 0.000 1.266 84 I HN 0.158 nan 8.210 nan 0.000 0.434 85 I N 5.577 126.140 120.570 -0.012 0.000 2.297 85 I HA 0.358 4.530 4.170 0.003 0.000 0.291 85 I C 0.863 176.973 176.117 -0.012 0.000 1.033 85 I CA 0.034 61.328 61.300 -0.010 0.000 1.253 85 I CB 0.618 38.610 38.000 -0.012 0.000 1.396 85 I HN 0.614 nan 8.210 nan 0.000 0.476 86 G N 5.832 114.628 108.800 -0.007 0.000 2.532 86 G HA2 0.362 4.324 3.960 0.003 0.000 0.291 86 G HA3 0.362 4.324 3.960 0.003 0.000 0.291 86 G C 0.923 175.819 174.900 -0.006 0.000 1.349 86 G CA -0.486 44.609 45.100 -0.008 0.000 1.038 86 G HN 0.560 nan 8.290 nan 0.000 0.518 87 R N 0.158 120.655 120.500 -0.005 0.000 2.127 87 R HA -0.139 4.203 4.340 0.003 0.000 0.238 87 R C 2.442 178.742 176.300 0.001 0.000 1.134 87 R CA 1.470 57.568 56.100 -0.003 0.000 0.975 87 R CB -0.220 30.079 30.300 -0.001 0.000 0.865 87 R HN 0.708 nan 8.270 nan 0.000 0.447 88 N N 1.232 119.935 118.700 0.006 0.000 2.205 88 N HA -0.203 4.539 4.740 0.003 0.000 0.186 88 N C 1.508 177.024 175.510 0.010 0.000 1.015 88 N CA 1.520 54.577 53.050 0.011 0.000 0.862 88 N CB -0.221 38.276 38.487 0.017 0.000 0.986 88 N HN 0.309 nan 8.380 nan 0.000 0.429 89 L N -0.281 120.946 121.223 0.006 0.000 2.425 89 L HA 0.213 4.555 4.340 0.003 0.000 0.215 89 L C 2.482 179.349 176.870 -0.004 0.000 1.065 89 L CA -0.008 54.835 54.840 0.005 0.000 0.842 89 L CB -0.160 41.902 42.059 0.006 0.000 1.033 89 L HN -0.017 nan 8.230 nan 0.000 0.474 90 L N 0.274 121.490 121.223 -0.011 0.000 2.079 90 L HA -0.214 4.128 4.340 0.003 0.000 0.210 90 L C 2.826 179.683 176.870 -0.021 0.000 1.081 90 L CA 2.028 56.854 54.840 -0.023 0.000 0.752 90 L CB -1.033 41.012 42.059 -0.022 0.000 0.896 90 L HN 0.470 nan 8.230 nan 0.000 0.433 91 T N -3.599 110.950 114.554 -0.009 0.000 2.788 91 T HA -0.212 4.140 4.350 0.003 0.000 0.268 91 T C 1.815 176.515 174.700 -0.001 0.000 1.044 91 T CA 0.836 62.933 62.100 -0.004 0.000 1.139 91 T CB -0.254 68.615 68.868 0.002 0.000 0.867 91 T HN 0.251 nan 8.240 nan 0.000 0.454 92 Q N 1.420 121.223 119.800 0.004 0.000 2.224 92 Q HA 0.090 4.432 4.340 0.003 0.000 0.203 92 Q C 2.410 178.422 176.000 0.020 0.000 0.970 92 Q CA 1.109 56.921 55.803 0.015 0.000 0.865 92 Q CB -0.516 28.234 28.738 0.020 0.000 0.922 92 Q HN 0.907 nan 8.270 nan 0.000 0.445 93 I N -4.200 116.367 120.570 -0.006 0.000 3.883 93 I HA 0.369 4.541 4.170 0.003 0.000 0.326 93 I C 0.761 176.846 176.117 -0.052 0.000 1.283 93 I CA 0.498 61.779 61.300 -0.031 0.000 1.161 93 I CB -0.144 37.771 38.000 -0.142 0.000 1.012 93 I HN 0.103 nan 8.210 nan 0.000 0.421 94 G N 1.776 110.562 108.800 -0.024 0.000 2.198 94 G HA2 -0.300 3.662 3.960 0.003 0.000 0.257 94 G HA3 -0.300 3.662 3.960 0.003 0.000 0.257 94 G C 0.148 175.026 174.900 -0.037 0.000 1.042 94 G CA 0.099 45.188 45.100 -0.018 0.000 0.791 94 G HN 0.607 nan 8.290 nan 0.000 0.502 95 C N 1.956 121.228 119.300 -0.048 0.000 2.514 95 C HA 0.819 5.281 4.460 0.003 0.000 0.392 95 C C 1.161 176.137 174.990 -0.024 0.000 1.294 95 C CA 0.707 59.696 59.018 -0.048 0.000 1.957 95 C CB -0.408 27.299 27.740 -0.056 0.000 2.541 95 C HN 1.111 nan 8.230 nan 0.000 0.569 96 T N 4.417 118.962 114.554 -0.016 0.000 2.906 96 T HA 0.637 4.989 4.350 0.003 0.000 0.295 96 T C -0.974 173.733 174.700 0.012 0.000 1.075 96 T CA -0.867 61.232 62.100 -0.002 0.000 1.005 96 T CB 1.343 70.208 68.868 -0.004 0.000 1.136 96 T HN 0.474 nan 8.240 nan 0.000 0.498 97 L N 2.281 123.526 121.223 0.036 0.000 2.282 97 L HA 0.637 4.979 4.340 0.003 0.000 0.288 97 L C -0.884 176.055 176.870 0.115 0.000 1.033 97 L CA -0.259 54.629 54.840 0.079 0.000 0.807 97 L CB 0.919 43.041 42.059 0.104 0.000 1.209 97 L HN 0.816 nan 8.230 nan 0.000 0.423 98 N N 4.383 123.167 118.700 0.140 0.000 2.225 98 N HA 0.813 5.555 4.740 0.003 0.000 0.298 98 N C -1.240 174.415 175.510 0.242 0.000 1.076 98 N CA -0.409 52.700 53.050 0.098 0.000 0.792 98 N CB 1.908 40.407 38.487 0.020 0.000 1.498 98 N HN 0.396 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574