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 2nxm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.765 120.572 119.800 0.011 0.000 2.348 2 Q HA 0.651 4.990 4.340 -0.003 0.000 0.265 2 Q C -1.210 174.797 176.000 0.012 0.000 0.998 2 Q CA -0.575 55.233 55.803 0.008 0.000 0.831 2 Q CB 0.885 29.631 28.738 0.015 0.000 1.251 2 Q HN 0.372 nan 8.270 nan 0.000 0.456 3 I N 4.018 124.588 120.570 0.001 0.000 2.330 3 I HA 0.229 4.398 4.170 -0.003 0.000 0.289 3 I C 0.538 176.649 176.117 -0.010 0.000 1.001 3 I CA -0.428 60.874 61.300 0.004 0.000 1.193 3 I CB 1.734 39.731 38.000 -0.004 0.000 1.345 3 I HN 0.680 nan 8.210 nan 0.000 0.461 4 T N 3.879 118.435 114.554 0.003 0.000 2.828 4 T HA 0.416 4.764 4.350 -0.003 0.000 0.290 4 T C 0.511 175.156 174.700 -0.092 0.000 1.019 4 T CA -0.502 61.562 62.100 -0.060 0.000 1.031 4 T CB 0.994 69.859 68.868 -0.005 0.000 1.001 4 T HN 0.471 nan 8.240 nan 0.000 0.531 5 L N 0.160 121.234 121.223 -0.248 0.000 2.910 5 L HA 0.326 4.664 4.340 -0.003 0.000 0.252 5 L C 1.296 178.058 176.870 -0.179 0.000 1.195 5 L CA -0.604 54.120 54.840 -0.194 0.000 1.003 5 L CB -0.275 41.663 42.059 -0.201 0.000 1.328 5 L HN 0.774 nan 8.230 nan 0.000 0.540 6 W N 1.601 122.894 121.300 -0.011 0.000 2.342 6 W HA -0.147 4.510 4.660 -0.005 0.000 0.297 6 W C 1.595 178.107 176.519 -0.012 0.000 1.213 6 W CA 0.927 58.265 57.345 -0.012 0.000 1.251 6 W CB -0.100 29.355 29.460 -0.009 0.000 1.136 6 W HN 0.078 nan 8.180 nan 0.000 0.526 7 K N 0.868 121.393 120.400 0.208 0.000 2.281 7 K HA 0.499 4.817 4.320 -0.003 0.000 0.242 7 K C -0.149 176.484 176.600 0.056 0.000 0.971 7 K CA -1.048 55.309 56.287 0.116 0.000 0.834 7 K CB 0.406 32.970 32.500 0.105 0.000 1.181 7 K HN -0.030 nan 8.250 nan 0.000 0.435 8 R N 2.394 122.915 120.500 0.035 0.000 2.486 8 R HA 0.036 4.374 4.340 -0.003 0.000 0.303 8 R C -1.877 174.431 176.300 0.013 0.000 0.958 8 R CA -1.029 55.080 56.100 0.014 0.000 1.077 8 R CB 0.170 30.476 30.300 0.010 0.000 0.921 8 R HN 0.515 nan 8.270 nan 0.000 0.406 9 P HA 0.036 nan 4.420 nan 0.000 0.249 9 P C -0.614 176.685 177.300 -0.001 0.000 1.737 9 P CA 0.262 63.361 63.100 -0.001 0.000 1.128 9 P CB 0.089 31.780 31.700 -0.014 0.000 1.942 10 L N 3.148 124.374 121.223 0.005 0.000 2.312 10 L HA 0.475 4.813 4.340 -0.003 0.000 0.281 10 L C 0.946 177.818 176.870 0.004 0.000 1.070 10 L CA -0.823 54.019 54.840 0.003 0.000 0.805 10 L CB 1.518 43.580 42.059 0.005 0.000 1.174 10 L HN 0.121 nan 8.230 nan 0.000 0.434 11 V N -0.964 118.950 119.914 0.001 0.000 3.126 11 V HA 0.628 4.747 4.120 -0.003 0.000 0.314 11 V C -0.104 175.993 176.094 0.004 0.000 1.138 11 V CA -0.697 61.605 62.300 0.003 0.000 1.034 11 V CB 1.864 33.686 31.823 -0.001 0.000 1.075 11 V HN 0.652 nan 8.190 nan 0.000 0.442 12 T N 3.803 118.362 114.554 0.008 0.000 2.806 12 T HA 0.696 5.045 4.350 -0.003 0.000 0.290 12 T C -0.013 174.693 174.700 0.010 0.000 0.966 12 T CA 0.037 62.142 62.100 0.008 0.000 1.060 12 T CB 0.482 69.356 68.868 0.010 0.000 0.927 12 T HN 0.868 nan 8.240 nan 0.000 0.485 13 I N 0.084 120.657 120.570 0.005 0.000 2.797 13 I HA 0.722 4.890 4.170 -0.003 0.000 0.307 13 I C -0.248 175.869 176.117 0.001 0.000 1.033 13 I CA -1.435 59.868 61.300 0.005 0.000 1.071 13 I CB 2.059 40.059 38.000 -0.001 0.000 1.255 13 I HN 0.311 nan 8.210 nan 0.000 0.445 14 R N 4.463 124.965 120.500 0.002 0.000 2.310 14 R HA 0.677 5.015 4.340 -0.003 0.000 0.324 14 R C -1.486 174.808 176.300 -0.010 0.000 0.955 14 R CA -0.656 55.441 56.100 -0.004 0.000 0.830 14 R CB 1.452 31.752 30.300 0.000 0.000 1.154 14 R HN 0.710 nan 8.270 nan 0.000 0.458 15 I N 2.489 123.047 120.570 -0.021 0.000 2.656 15 I HA 0.279 4.448 4.170 -0.003 0.000 0.292 15 I C 0.259 176.348 176.117 -0.046 0.000 1.144 15 I CA 0.106 61.386 61.300 -0.034 0.000 1.038 15 I CB 2.017 39.992 38.000 -0.041 0.000 1.244 15 I HN 0.873 nan 8.210 nan 0.000 0.420 16 G N 5.251 114.019 108.800 -0.053 0.000 2.390 16 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.299 16 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.299 16 G C 0.987 175.864 174.900 -0.040 0.000 1.002 16 G CA 0.800 45.865 45.100 -0.058 0.000 0.979 16 G HN 2.017 nan 8.290 nan 0.000 0.513 17 G N -1.807 106.976 108.800 -0.027 0.000 2.283 17 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.280 17 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.280 17 G C 0.127 175.014 174.900 -0.020 0.000 1.029 17 G CA 1.234 46.322 45.100 -0.019 0.000 0.840 17 G HN 1.142 nan 8.290 nan 0.000 0.505 18 Q N -1.329 118.457 119.800 -0.023 0.000 2.394 18 Q HA 0.677 5.015 4.340 -0.003 0.000 0.273 18 Q C 0.190 176.180 176.000 -0.017 0.000 1.089 18 Q CA -0.944 54.846 55.803 -0.021 0.000 0.812 18 Q CB 1.885 30.606 28.738 -0.028 0.000 1.353 18 Q HN 0.263 nan 8.270 nan 0.000 0.438 19 L N 2.008 123.224 121.223 -0.012 0.000 2.334 19 L HA 0.553 4.891 4.340 -0.003 0.000 0.277 19 L C -0.366 176.497 176.870 -0.010 0.000 1.075 19 L CA -0.138 54.697 54.840 -0.009 0.000 0.804 19 L CB 0.918 42.974 42.059 -0.005 0.000 1.174 19 L HN 0.500 nan 8.230 nan 0.000 0.438 20 K N 2.000 122.395 120.400 -0.009 0.000 2.562 20 K HA 0.318 4.637 4.320 -0.003 0.000 0.267 20 K C -1.378 175.218 176.600 -0.007 0.000 0.938 20 K CA -0.789 55.492 56.287 -0.010 0.000 0.840 20 K CB 2.627 35.117 32.500 -0.016 0.000 1.390 20 K HN 0.487 nan 8.250 nan 0.000 0.428 21 E N 1.100 121.296 120.200 -0.006 0.000 2.249 21 E HA 0.554 4.902 4.350 -0.003 0.000 0.280 21 E C -0.978 175.618 176.600 -0.006 0.000 1.016 21 E CA -0.602 55.795 56.400 -0.004 0.000 0.830 21 E CB 1.757 31.455 29.700 -0.002 0.000 1.081 21 E HN 0.550 nan 8.360 nan 0.000 0.395 22 A N 2.603 125.419 122.820 -0.006 0.000 2.556 22 A HA 0.502 4.820 4.320 -0.003 0.000 0.294 22 A C -1.546 176.034 177.584 -0.008 0.000 1.091 22 A CA -0.739 51.294 52.037 -0.008 0.000 0.704 22 A CB 1.269 20.263 19.000 -0.009 0.000 1.300 22 A HN 0.444 nan 8.150 nan 0.000 0.406 23 L N 1.252 122.469 121.223 -0.010 0.000 2.292 23 L HA 0.518 4.856 4.340 -0.003 0.000 0.284 23 L C -0.613 176.249 176.870 -0.014 0.000 1.065 23 L CA -0.282 54.551 54.840 -0.011 0.000 0.806 23 L CB 0.659 42.711 42.059 -0.012 0.000 1.175 23 L HN 0.572 nan 8.230 nan 0.000 0.431 24 L N 5.575 126.789 121.223 -0.015 0.000 2.325 24 L HA 0.306 4.644 4.340 -0.003 0.000 0.284 24 L C 0.035 176.893 176.870 -0.020 0.000 1.089 24 L CA -0.066 54.762 54.840 -0.019 0.000 0.836 24 L CB 0.045 42.090 42.059 -0.024 0.000 1.184 24 L HN 0.615 nan 8.230 nan 0.000 0.444 25 N N 1.865 120.554 118.700 -0.018 0.000 2.623 25 N HA 0.091 4.829 4.740 -0.003 0.000 0.256 25 N C 0.868 176.368 175.510 -0.017 0.000 1.045 25 N CA -0.308 52.730 53.050 -0.019 0.000 0.863 25 N CB 1.427 39.903 38.487 -0.019 0.000 1.182 25 N HN 0.599 nan 8.380 nan 0.000 0.523 26 T N -0.985 113.559 114.554 -0.017 0.000 3.051 26 T HA 0.012 4.360 4.350 -0.003 0.000 0.269 26 T C 1.530 176.223 174.700 -0.012 0.000 1.127 26 T CA 0.904 62.997 62.100 -0.012 0.000 1.107 26 T CB -0.071 68.793 68.868 -0.007 0.000 0.898 26 T HN 0.354 nan 8.240 nan 0.000 0.517 27 G N 0.480 109.269 108.800 -0.018 0.000 2.985 27 G HA2 0.512 4.470 3.960 -0.003 0.000 0.209 27 G HA3 0.512 4.470 3.960 -0.003 0.000 0.209 27 G C 0.403 175.290 174.900 -0.021 0.000 1.165 27 G CA 0.024 45.112 45.100 -0.020 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.448 123.257 122.820 -0.018 0.000 2.287 28 A HA 0.543 4.862 4.320 -0.003 0.000 0.317 28 A C 0.634 178.213 177.584 -0.008 0.000 1.220 28 A CA -0.508 51.519 52.037 -0.016 0.000 0.835 28 A CB 0.973 19.963 19.000 -0.017 0.000 1.180 28 A HN 0.030 nan 8.150 nan 0.000 0.500 29 D N 1.031 121.428 120.400 -0.004 0.000 2.117 29 D HA -0.067 4.571 4.640 -0.003 0.000 0.197 29 D C 0.050 176.355 176.300 0.009 0.000 0.987 29 D CA 1.582 55.585 54.000 0.005 0.000 0.829 29 D CB 0.235 41.041 40.800 0.011 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.460 30 D N -0.576 119.830 120.400 0.010 0.000 2.449 30 D HA 0.292 4.930 4.640 -0.003 0.000 0.250 30 D C -0.348 175.959 176.300 0.012 0.000 1.050 30 D CA -0.290 53.721 54.000 0.017 0.000 1.024 30 D CB 1.442 42.257 40.800 0.026 0.000 1.218 30 D HN -0.261 nan 8.370 nan 0.000 0.566 31 T N 0.472 115.037 114.554 0.019 0.000 2.758 31 T HA 0.458 4.806 4.350 -0.003 0.000 0.285 31 T C -0.320 174.391 174.700 0.017 0.000 0.981 31 T CA -0.524 61.584 62.100 0.014 0.000 0.965 31 T CB 0.869 69.747 68.868 0.017 0.000 0.927 31 T HN 0.031 nan 8.240 nan 0.000 0.448 32 V N 5.635 125.553 119.914 0.006 0.000 2.376 32 V HA 0.481 4.599 4.120 -0.003 0.000 0.287 32 V C -0.260 175.831 176.094 -0.004 0.000 1.015 32 V CA -0.891 61.412 62.300 0.005 0.000 0.834 32 V CB 1.130 32.952 31.823 -0.002 0.000 1.001 32 V HN 0.732 nan 8.190 nan 0.000 0.428 33 L N 3.820 125.039 121.223 -0.006 0.000 2.334 33 L HA 0.578 4.917 4.340 -0.003 0.000 0.272 33 L C 0.832 177.688 176.870 -0.024 0.000 1.020 33 L CA -0.712 54.116 54.840 -0.019 0.000 0.812 33 L CB 1.645 43.685 42.059 -0.031 0.000 1.264 33 L HN 0.803 nan 8.230 nan 0.000 0.439 34 E N 0.950 121.134 120.200 -0.026 0.000 2.438 34 E HA -0.067 4.282 4.350 -0.003 0.000 0.261 34 E C -0.397 176.181 176.600 -0.036 0.000 1.103 34 E CA -0.642 55.742 56.400 -0.027 0.000 0.959 34 E CB 0.634 30.319 29.700 -0.024 0.000 0.958 34 E HN 0.432 nan 8.360 nan 0.000 0.447 35 E N 2.082 122.260 120.200 -0.036 0.000 2.765 35 E HA -0.047 4.301 4.350 -0.003 0.000 0.256 35 E C -0.460 176.110 176.600 -0.050 0.000 0.935 35 E CA 0.914 57.287 56.400 -0.045 0.000 0.954 35 E CB -0.022 29.655 29.700 -0.039 0.000 0.908 35 E HN 0.529 nan 8.360 nan 0.000 0.500 36 M N 1.991 121.551 119.600 -0.065 0.000 2.534 36 M HA 0.366 4.844 4.480 -0.003 0.000 0.280 36 M C -1.032 175.214 176.300 -0.090 0.000 1.217 36 M CA -0.607 54.649 55.300 -0.074 0.000 0.893 36 M CB 1.636 34.185 32.600 -0.084 0.000 1.730 36 M HN 0.215 nan 8.290 nan 0.000 0.483 37 N N 1.924 120.581 118.700 -0.071 0.000 3.250 37 N HA 0.368 5.106 4.740 -0.003 0.000 0.307 37 N C -0.971 174.494 175.510 -0.076 0.000 1.355 37 N CA -0.355 52.666 53.050 -0.050 0.000 1.192 37 N CB 0.251 38.728 38.487 -0.017 0.000 1.478 37 N HN 0.575 nan 8.380 nan 0.000 0.543 38 L N 2.441 123.549 121.223 -0.192 0.000 2.578 38 L HA 0.059 4.398 4.340 -0.003 0.000 0.279 38 L C -1.588 175.235 176.870 -0.078 0.000 1.227 38 L CA -1.067 53.594 54.840 -0.299 0.000 0.900 38 L CB -0.045 41.485 42.059 -0.882 0.000 1.144 38 L HN 0.235 nan 8.230 nan 0.000 0.496 39 P HA 0.434 nan 4.420 nan 0.000 0.278 39 P C -0.183 177.219 177.300 0.171 0.000 1.238 39 P CA -0.014 63.142 63.100 0.093 0.000 0.794 39 P CB 1.649 33.380 31.700 0.052 0.000 0.955 40 G N -0.922 108.042 108.800 0.274 0.000 2.326 40 G HA2 0.415 4.373 3.960 -0.003 0.000 0.413 40 G HA3 0.415 4.373 3.960 -0.003 0.000 0.413 40 G C -0.894 174.226 174.900 0.367 0.000 1.444 40 G CA -0.358 44.929 45.100 0.312 0.000 1.002 40 G HN 0.563 nan 8.290 nan 0.000 0.649 41 K N 0.162 120.686 120.400 0.207 0.000 2.258 41 K HA 0.717 5.036 4.320 -0.003 0.000 0.264 41 K C 0.314 176.951 176.600 0.061 0.000 1.007 41 K CA 0.705 57.027 56.287 0.058 0.000 0.941 41 K CB 0.529 33.021 32.500 -0.014 0.000 0.966 41 K HN 1.896 nan 8.250 nan 0.000 0.480 42 W N -0.112 121.054 121.300 -0.222 0.000 3.075 42 W HA 0.587 5.246 4.660 -0.001 0.000 0.334 42 W C -0.999 175.384 176.519 -0.226 0.000 1.243 42 W CA -1.098 56.008 57.345 -0.399 0.000 1.170 42 W CB 0.775 29.705 29.460 -0.883 0.000 1.452 42 W HN 0.739 nan 8.180 nan 0.000 0.572 43 K N 1.346 121.809 120.400 0.106 0.000 2.328 43 K HA 0.660 4.978 4.320 -0.003 0.000 0.246 43 K C -2.734 174.046 176.600 0.300 0.000 0.955 43 K CA -1.907 54.423 56.287 0.071 0.000 0.817 43 K CB 2.422 34.917 32.500 -0.007 0.000 1.208 43 K HN -0.016 nan 8.250 nan 0.000 0.432 44 P HA 0.111 nan 4.420 nan 0.000 0.275 44 P C -1.273 176.102 177.300 0.125 0.000 1.227 44 P CA -0.224 63.022 63.100 0.243 0.000 0.781 44 P CB 0.953 32.771 31.700 0.196 0.000 0.906 45 K N 2.204 122.666 120.400 0.103 0.000 2.508 45 K HA 0.548 4.866 4.320 -0.003 0.000 0.260 45 K C -0.900 175.754 176.600 0.090 0.000 0.949 45 K CA -0.808 55.528 56.287 0.082 0.000 0.834 45 K CB 1.575 34.122 32.500 0.078 0.000 1.365 45 K HN 0.364 nan 8.250 nan 0.000 0.437 46 M N 4.867 124.530 119.600 0.105 0.000 2.294 46 M HA 0.441 4.920 4.480 -0.003 0.000 0.335 46 M C -0.339 176.131 176.300 0.284 0.000 1.079 46 M CA -0.743 54.664 55.300 0.178 0.000 0.982 46 M CB 0.930 33.590 32.600 0.100 0.000 1.651 46 M HN 0.566 nan 8.290 nan 0.000 0.437 47 I N -0.507 120.245 120.570 0.304 0.000 2.689 47 I HA 0.962 5.130 4.170 -0.003 0.000 0.299 47 I C -0.016 176.027 176.117 -0.122 0.000 1.059 47 I CA -0.833 60.571 61.300 0.173 0.000 1.055 47 I CB 2.270 40.301 38.000 0.052 0.000 1.243 47 I HN 0.633 nan 8.210 nan 0.000 0.425 48 G N 2.170 110.649 108.800 -0.535 0.000 2.417 48 G HA2 0.780 4.739 3.960 -0.003 0.000 0.334 48 G HA3 0.780 4.739 3.960 -0.003 0.000 0.334 48 G C -0.584 173.994 174.900 -0.537 0.000 1.150 48 G CA -0.529 43.822 45.100 -1.248 0.000 0.923 48 G HN 1.089 nan 8.290 nan 0.000 0.485 49 G N -0.401 108.122 108.800 -0.462 0.000 2.911 49 G HA2 0.421 4.380 3.960 -0.003 0.000 0.299 49 G HA3 0.421 4.380 3.960 -0.003 0.000 0.299 49 G C 0.668 175.455 174.900 -0.188 0.000 1.283 49 G CA -0.532 44.421 45.100 -0.245 0.000 0.805 49 G HN 0.413 nan 8.290 nan 0.000 0.548 50 I N 1.037 121.539 120.570 -0.114 0.000 2.147 50 I HA -0.136 4.032 4.170 -0.003 0.000 0.245 50 I C 2.574 178.653 176.117 -0.063 0.000 1.059 50 I CA 2.575 63.830 61.300 -0.074 0.000 1.320 50 I CB -0.200 37.769 38.000 -0.052 0.000 1.021 50 I HN 0.552 nan 8.210 nan 0.000 0.415 51 G N -1.820 106.940 108.800 -0.066 0.000 3.324 51 G HA2 0.554 4.512 3.960 -0.003 0.000 0.251 51 G HA3 0.554 4.512 3.960 -0.003 0.000 0.251 51 G C 0.554 175.444 174.900 -0.017 0.000 1.072 51 G CA 0.476 45.556 45.100 -0.033 0.000 0.787 51 G HN 0.790 nan 8.290 nan 0.000 0.537 52 G N -0.600 108.163 108.800 -0.061 0.000 2.260 52 G HA2 0.248 4.206 3.960 -0.003 0.000 0.250 52 G HA3 0.248 4.206 3.960 -0.003 0.000 0.250 52 G C -1.575 173.239 174.900 -0.144 0.000 1.340 52 G CA -1.032 44.080 45.100 0.020 0.000 1.056 52 G HN 0.161 nan 8.290 nan 0.000 0.471 53 F N 0.750 120.701 119.950 0.003 0.000 2.546 53 F HA 0.803 5.330 4.527 -0.001 0.000 0.320 53 F C 0.762 176.564 175.800 0.003 0.000 1.076 53 F CA -0.691 57.311 58.000 0.004 0.000 0.928 53 F CB 2.055 41.058 39.000 0.005 0.000 1.189 53 F HN 0.616 nan 8.300 nan 0.000 0.465 54 I N -1.069 119.596 120.570 0.159 0.000 2.740 54 I HA 0.826 4.995 4.170 -0.003 0.000 0.303 54 I C -0.469 175.717 176.117 0.115 0.000 1.044 54 I CA -1.211 60.153 61.300 0.107 0.000 1.064 54 I CB 1.406 39.432 38.000 0.043 0.000 1.249 54 I HN 0.540 nan 8.210 nan 0.000 0.433 55 K N 4.373 124.821 120.400 0.079 0.000 2.249 55 K HA 0.701 5.019 4.320 -0.003 0.000 0.280 55 K C -0.424 176.193 176.600 0.029 0.000 1.033 55 K CA 0.008 56.332 56.287 0.062 0.000 0.946 55 K CB 0.795 33.325 32.500 0.051 0.000 1.005 55 K HN 0.968 nan 8.250 nan 0.000 0.469 56 V N -1.501 118.429 119.914 0.026 0.000 3.160 56 V HA 0.729 4.848 4.120 -0.003 0.000 0.310 56 V C -0.564 175.501 176.094 -0.049 0.000 1.181 56 V CA -1.496 60.794 62.300 -0.016 0.000 1.047 56 V CB 2.051 33.881 31.823 0.011 0.000 1.068 56 V HN 0.844 nan 8.190 nan 0.000 0.441 57 R N 1.430 121.841 120.500 -0.149 0.000 2.294 57 R HA 0.492 4.830 4.340 -0.003 0.000 0.319 57 R C -0.647 175.591 176.300 -0.103 0.000 0.984 57 R CA -0.457 55.482 56.100 -0.269 0.000 0.861 57 R CB 1.739 31.499 30.300 -0.900 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.337 123.126 119.800 -0.019 0.000 2.296 58 Q HA 0.190 4.528 4.340 -0.003 0.000 0.257 58 Q C -1.419 174.546 176.000 -0.060 0.000 0.942 58 Q CA -0.422 55.398 55.803 0.027 0.000 0.939 58 Q CB 0.697 29.474 28.738 0.064 0.000 1.198 58 Q HN 0.508 nan 8.270 nan 0.000 0.429 59 Y N 2.483 122.847 120.300 0.108 0.000 2.331 59 Y HA 0.305 4.853 4.550 -0.004 0.000 0.338 59 Y C -0.208 175.737 175.900 0.076 0.000 0.992 59 Y CA -0.786 57.382 58.100 0.113 0.000 1.121 59 Y CB 1.442 39.949 38.460 0.079 0.000 1.184 59 Y HN 0.605 nan 8.280 nan 0.000 0.469 60 D N 1.890 122.410 120.400 0.200 0.000 2.332 60 D HA 0.187 4.826 4.640 -0.003 0.000 0.252 60 D C -0.126 176.244 176.300 0.117 0.000 1.050 60 D CA -0.197 53.880 54.000 0.128 0.000 0.970 60 D CB 0.932 41.782 40.800 0.084 0.000 1.141 60 D HN 0.433 nan 8.370 nan 0.000 0.485 61 Q N -0.034 119.815 119.800 0.081 0.000 2.468 61 Q HA -0.161 4.177 4.340 -0.003 0.000 0.289 61 Q C -0.694 175.343 176.000 0.061 0.000 1.299 61 Q CA 0.614 56.455 55.803 0.063 0.000 0.838 61 Q CB -1.018 27.753 28.738 0.056 0.000 1.195 61 Q HN 0.417 nan 8.270 nan 0.000 0.456 62 I N 2.229 122.837 120.570 0.063 0.000 2.312 62 I HA 0.218 4.386 4.170 -0.003 0.000 0.291 62 I C -1.666 174.465 176.117 0.023 0.000 1.031 62 I CA -2.022 59.302 61.300 0.040 0.000 1.293 62 I CB 0.801 38.819 38.000 0.030 0.000 1.403 62 I HN -0.116 nan 8.210 nan 0.000 0.484 63 P HA 0.329 nan 4.420 nan 0.000 0.271 63 P C -0.518 176.785 177.300 0.004 0.000 1.216 63 P CA -0.016 63.090 63.100 0.011 0.000 0.771 63 P CB 1.845 33.551 31.700 0.009 0.000 0.864 64 I N 0.524 121.099 120.570 0.009 0.000 2.827 64 I HA 0.317 4.485 4.170 -0.003 0.000 0.298 64 I C -1.133 174.995 176.117 0.017 0.000 1.235 64 I CA -0.885 60.419 61.300 0.007 0.000 1.021 64 I CB 2.669 40.672 38.000 0.005 0.000 1.259 64 I HN 0.244 nan 8.210 nan 0.000 0.427 65 E N 6.880 127.090 120.200 0.017 0.000 2.191 65 E HA 0.482 4.831 4.350 -0.003 0.000 0.263 65 E C -1.636 174.987 176.600 0.038 0.000 0.881 65 E CA -0.706 55.713 56.400 0.032 0.000 0.757 65 E CB 1.725 31.439 29.700 0.023 0.000 1.147 65 E HN 0.461 nan 8.360 nan 0.000 0.414 66 I N 3.708 124.315 120.570 0.060 0.000 2.359 66 I HA 0.183 4.351 4.170 -0.003 0.000 0.284 66 I C 0.055 176.223 176.117 0.084 0.000 1.018 66 I CA -0.469 60.860 61.300 0.047 0.000 1.173 66 I CB 1.185 39.196 38.000 0.019 0.000 1.326 66 I HN 0.665 nan 8.210 nan 0.000 0.462 67 C N 6.011 125.351 119.300 0.067 0.000 3.744 67 C HA -0.151 4.308 4.460 -0.003 0.000 0.290 67 C C 1.703 176.794 174.990 0.170 0.000 1.385 67 C CA 0.932 60.005 59.018 0.092 0.000 2.099 67 C CB -2.431 25.350 27.740 0.068 0.000 1.359 67 C HN 1.309 nan 8.230 nan 0.000 0.629 68 G N -0.872 107.992 108.800 0.108 0.000 2.234 68 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.260 68 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.260 68 G C -0.046 174.860 174.900 0.009 0.000 0.987 68 G CA 0.561 45.691 45.100 0.050 0.000 0.625 68 G HN 0.876 nan 8.290 nan 0.000 0.532 69 H N 1.394 120.465 119.070 0.001 0.000 2.604 69 H HA 0.348 4.902 4.556 -0.002 0.000 0.306 69 H C 0.245 175.574 175.328 0.001 0.000 1.075 69 H CA -0.254 55.795 56.048 0.001 0.000 1.357 69 H CB 0.847 30.610 29.762 0.002 0.000 1.426 69 H HN 0.251 nan 8.280 nan 0.000 0.470 70 K N 1.946 122.391 120.400 0.074 0.000 2.218 70 K HA 0.607 4.925 4.320 -0.003 0.000 0.276 70 K C -0.403 176.230 176.600 0.055 0.000 1.022 70 K CA -0.464 55.852 56.287 0.048 0.000 0.946 70 K CB 1.507 34.018 32.500 0.018 0.000 1.000 70 K HN 0.617 nan 8.250 nan 0.000 0.468 71 A N 2.550 125.394 122.820 0.041 0.000 2.588 71 A HA 0.796 5.115 4.320 -0.003 0.000 0.290 71 A C -1.689 175.911 177.584 0.027 0.000 1.136 71 A CA -0.776 51.282 52.037 0.035 0.000 0.681 71 A CB 1.400 20.422 19.000 0.036 0.000 1.282 71 A HN 0.745 nan 8.150 nan 0.000 0.421 72 I N -0.340 120.245 120.570 0.026 0.000 2.667 72 I HA 0.640 4.809 4.170 -0.003 0.000 0.288 72 I C -0.171 175.964 176.117 0.030 0.000 1.267 72 I CA 0.643 61.959 61.300 0.026 0.000 1.055 72 I CB 1.594 39.609 38.000 0.025 0.000 1.294 72 I HN 1.471 nan 8.210 nan 0.000 0.429 73 G N 3.807 112.628 108.800 0.036 0.000 2.450 73 G HA2 0.288 4.247 3.960 -0.003 0.000 0.273 73 G HA3 0.288 4.247 3.960 -0.003 0.000 0.273 73 G C -1.278 173.656 174.900 0.057 0.000 1.221 73 G CA -0.423 44.702 45.100 0.042 0.000 0.900 73 G HN 0.414 nan 8.290 nan 0.000 0.483 74 T N 0.417 115.007 114.554 0.059 0.000 2.869 74 T HA 0.549 4.897 4.350 -0.003 0.000 0.295 74 T C -0.427 174.320 174.700 0.078 0.000 0.987 74 T CA 0.042 62.190 62.100 0.080 0.000 1.109 74 T CB 1.349 70.260 68.868 0.071 0.000 0.932 74 T HN 0.540 nan 8.240 nan 0.000 0.518 75 V N 5.025 125.007 119.914 0.114 0.000 2.577 75 V HA 0.440 4.558 4.120 -0.003 0.000 0.303 75 V C -0.336 175.850 176.094 0.153 0.000 1.042 75 V CA -0.895 61.463 62.300 0.098 0.000 0.872 75 V CB 1.736 33.592 31.823 0.056 0.000 0.998 75 V HN 0.709 nan 8.190 nan 0.000 0.423 76 L N 4.936 126.219 121.223 0.100 0.000 2.307 76 L HA 0.718 5.056 4.340 -0.003 0.000 0.282 76 L C -0.676 176.239 176.870 0.075 0.000 1.051 76 L CA -0.831 54.067 54.840 0.098 0.000 0.804 76 L CB 1.786 43.880 42.059 0.058 0.000 1.197 76 L HN 0.318 nan 8.230 nan 0.000 0.431 77 V N 1.871 121.831 119.914 0.077 0.000 2.444 77 V HA 0.898 5.017 4.120 -0.003 0.000 0.294 77 V C 0.297 176.374 176.094 -0.028 0.000 1.022 77 V CA -0.237 62.078 62.300 0.026 0.000 0.850 77 V CB 1.370 33.226 31.823 0.055 0.000 0.992 77 V HN 1.010 nan 8.190 nan 0.000 0.426 78 G N 5.064 113.846 108.800 -0.029 0.000 2.554 78 G HA2 0.566 4.525 3.960 -0.003 0.000 0.306 78 G HA3 0.566 4.525 3.960 -0.003 0.000 0.306 78 G C -3.188 171.696 174.900 -0.026 0.000 1.320 78 G CA -0.713 44.366 45.100 -0.035 0.000 0.800 78 G HN 0.382 nan 8.290 nan 0.000 0.481 79 P HA 0.211 nan 4.420 nan 0.000 0.225 79 P C -0.035 177.257 177.300 -0.013 0.000 1.813 79 P CA 0.186 63.277 63.100 -0.016 0.000 1.013 79 P CB 0.158 31.852 31.700 -0.010 0.000 1.961 80 T N 2.262 116.806 114.554 -0.015 0.000 2.845 80 T HA 0.313 4.661 4.350 -0.003 0.000 0.288 80 T C -1.025 173.666 174.700 -0.015 0.000 0.980 80 T CA -2.103 59.987 62.100 -0.016 0.000 1.071 80 T CB 0.711 69.569 68.868 -0.017 0.000 0.941 80 T HN 0.062 nan 8.240 nan 0.000 0.487 81 P HA 0.016 nan 4.420 nan 0.000 0.222 81 P C 0.288 177.580 177.300 -0.013 0.000 1.147 81 P CA 0.755 63.847 63.100 -0.013 0.000 0.790 81 P CB -0.165 31.528 31.700 -0.012 0.000 0.780 82 V N -3.477 116.428 119.914 -0.014 0.000 2.760 82 V HA 0.511 4.630 4.120 -0.003 0.000 0.309 82 V C -0.611 175.474 176.094 -0.014 0.000 1.077 82 V CA -1.469 60.823 62.300 -0.014 0.000 0.910 82 V CB 1.760 33.576 31.823 -0.013 0.000 1.008 82 V HN -0.206 nan 8.190 nan 0.000 0.424 83 N N 3.681 122.373 118.700 -0.014 0.000 2.483 83 N HA 0.429 5.168 4.740 -0.003 0.000 0.264 83 N C -0.690 174.813 175.510 -0.013 0.000 1.197 83 N CA 0.326 53.368 53.050 -0.014 0.000 0.927 83 N CB 1.168 39.647 38.487 -0.015 0.000 1.065 83 N HN 0.761 nan 8.380 nan 0.000 0.461 84 I N 3.549 124.112 120.570 -0.012 0.000 2.439 84 I HA 0.240 4.408 4.170 -0.003 0.000 0.285 84 I C -0.389 175.723 176.117 -0.009 0.000 1.021 84 I CA -0.744 60.549 61.300 -0.012 0.000 1.091 84 I CB 1.535 39.527 38.000 -0.013 0.000 1.242 84 I HN 0.154 nan 8.210 nan 0.000 0.439 85 I N 5.942 126.507 120.570 -0.010 0.000 2.291 85 I HA 0.310 4.478 4.170 -0.003 0.000 0.292 85 I C 0.964 177.076 176.117 -0.008 0.000 1.064 85 I CA 0.030 61.326 61.300 -0.008 0.000 1.269 85 I CB 0.385 38.379 38.000 -0.010 0.000 1.418 85 I HN 0.552 nan 8.210 nan 0.000 0.485 86 G N 5.796 114.594 108.800 -0.003 0.000 2.543 86 G HA2 0.349 4.307 3.960 -0.003 0.000 0.290 86 G HA3 0.349 4.307 3.960 -0.003 0.000 0.290 86 G C 0.917 175.816 174.900 -0.002 0.000 1.310 86 G CA -0.522 44.576 45.100 -0.003 0.000 1.025 86 G HN 0.566 nan 8.290 nan 0.000 0.502 87 R N 0.116 120.616 120.500 -0.000 0.000 2.120 87 R HA -0.129 4.210 4.340 -0.003 0.000 0.234 87 R C 2.461 178.763 176.300 0.004 0.000 1.123 87 R CA 1.366 57.466 56.100 0.000 0.000 0.975 87 R CB -0.205 30.096 30.300 0.001 0.000 0.866 87 R HN 0.722 nan 8.270 nan 0.000 0.446 88 N N 1.415 120.121 118.700 0.009 0.000 2.137 88 N HA -0.215 4.524 4.740 -0.003 0.000 0.190 88 N C 1.560 177.078 175.510 0.013 0.000 1.017 88 N CA 1.598 54.657 53.050 0.014 0.000 0.859 88 N CB -0.322 38.177 38.487 0.020 0.000 1.002 88 N HN 0.303 nan 8.380 nan 0.000 0.428 89 L N -0.213 121.016 121.223 0.010 0.000 2.357 89 L HA 0.197 4.536 4.340 -0.003 0.000 0.211 89 L C 2.517 179.387 176.870 0.000 0.000 1.075 89 L CA 0.034 54.880 54.840 0.009 0.000 0.830 89 L CB -0.211 41.854 42.059 0.010 0.000 0.996 89 L HN -0.006 nan 8.230 nan 0.000 0.467 90 L N 0.241 121.460 121.223 -0.007 0.000 2.127 90 L HA -0.197 4.142 4.340 -0.003 0.000 0.211 90 L C 2.799 179.659 176.870 -0.016 0.000 1.089 90 L CA 1.928 56.757 54.840 -0.018 0.000 0.757 90 L CB -0.940 41.108 42.059 -0.019 0.000 0.899 90 L HN 0.463 nan 8.230 nan 0.000 0.434 91 T N -3.822 110.728 114.554 -0.006 0.000 2.867 91 T HA -0.203 4.145 4.350 -0.003 0.000 0.268 91 T C 1.761 176.463 174.700 0.004 0.000 1.057 91 T CA 0.838 62.937 62.100 -0.002 0.000 1.136 91 T CB -0.218 68.651 68.868 0.003 0.000 0.874 91 T HN 0.366 nan 8.240 nan 0.000 0.466 92 Q N 0.857 120.663 119.800 0.009 0.000 2.224 92 Q HA 0.092 4.431 4.340 -0.003 0.000 0.203 92 Q C 2.231 178.249 176.000 0.030 0.000 0.970 92 Q CA 1.295 57.109 55.803 0.020 0.000 0.865 92 Q CB -0.400 28.352 28.738 0.023 0.000 0.922 92 Q HN 0.867 nan 8.270 nan 0.000 0.445 93 I N -4.511 116.065 120.570 0.010 0.000 3.875 93 I HA 0.377 4.545 4.170 -0.003 0.000 0.329 93 I C 0.928 177.024 176.117 -0.035 0.000 1.295 93 I CA 0.507 61.807 61.300 0.002 0.000 1.129 93 I CB 0.208 38.166 38.000 -0.070 0.000 1.008 93 I HN 0.114 nan 8.210 nan 0.000 0.413 94 G N 1.078 109.870 108.800 -0.014 0.000 2.143 94 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.249 94 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.249 94 G C 0.344 175.221 174.900 -0.038 0.000 0.981 94 G CA 0.048 45.140 45.100 -0.013 0.000 0.665 94 G HN 0.580 nan 8.290 nan 0.000 0.528 95 C N 2.349 121.615 119.300 -0.055 0.000 2.648 95 C HA 0.677 5.136 4.460 -0.003 0.000 0.419 95 C C 1.297 176.268 174.990 -0.032 0.000 1.352 95 C CA 0.951 59.935 59.018 -0.056 0.000 1.816 95 C CB -0.654 27.049 27.740 -0.062 0.000 2.598 95 C HN 1.011 nan 8.230 nan 0.000 0.598 96 T N 4.682 119.219 114.554 -0.028 0.000 2.901 96 T HA 0.579 4.927 4.350 -0.003 0.000 0.293 96 T C -0.785 173.912 174.700 -0.006 0.000 1.084 96 T CA -0.855 61.235 62.100 -0.017 0.000 1.008 96 T CB 1.019 69.875 68.868 -0.021 0.000 1.170 96 T HN 0.588 nan 8.240 nan 0.000 0.509 97 L N 1.956 123.184 121.223 0.009 0.000 2.289 97 L HA 0.522 4.861 4.340 -0.003 0.000 0.285 97 L C -0.603 176.291 176.870 0.041 0.000 1.049 97 L CA -0.758 54.110 54.840 0.047 0.000 0.804 97 L CB 0.889 43.004 42.059 0.092 0.000 1.195 97 L HN 0.734 nan 8.230 nan 0.000 0.428 98 N N 4.141 122.882 118.700 0.069 0.000 2.410 98 N HA 0.671 5.410 4.740 -0.003 0.000 0.287 98 N C -1.084 174.507 175.510 0.136 0.000 1.044 98 N CA -0.464 52.599 53.050 0.022 0.000 0.881 98 N CB 1.757 40.241 38.487 -0.005 0.000 1.405 98 N HN 0.399 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574