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 2nxl_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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.679 120.489 119.800 0.018 0.000 2.322 2 Q HA 0.720 5.071 4.340 0.019 0.000 0.265 2 Q C -1.272 174.740 176.000 0.020 0.000 0.985 2 Q CA -0.624 55.188 55.803 0.015 0.000 0.849 2 Q CB 1.103 29.854 28.738 0.021 0.000 1.274 2 Q HN 0.393 nan 8.270 nan 0.000 0.449 3 I N 2.870 123.447 120.570 0.011 0.000 2.389 3 I HA 0.276 4.457 4.170 0.019 0.000 0.288 3 I C 0.145 176.266 176.117 0.007 0.000 0.999 3 I CA -0.574 60.735 61.300 0.016 0.000 1.129 3 I CB 2.161 40.164 38.000 0.006 0.000 1.288 3 I HN 0.573 nan 8.210 nan 0.000 0.444 4 T N 5.730 120.301 114.554 0.028 0.000 2.874 4 T HA 0.478 4.840 4.350 0.019 0.000 0.281 4 T C 0.707 175.379 174.700 -0.047 0.000 0.994 4 T CA -0.126 61.971 62.100 -0.005 0.000 1.015 4 T CB 0.695 69.638 68.868 0.124 0.000 1.028 4 T HN 0.431 nan 8.240 nan 0.000 0.523 5 L N 1.547 122.650 121.223 -0.200 0.000 3.066 5 L HA 0.274 4.625 4.340 0.019 0.000 0.265 5 L C 1.040 177.820 176.870 -0.150 0.000 1.232 5 L CA -0.295 54.446 54.840 -0.164 0.000 1.031 5 L CB 0.069 42.013 42.059 -0.192 0.000 1.379 5 L HN 0.767 nan 8.230 nan 0.000 0.563 6 W N 1.621 122.916 121.300 -0.009 0.000 2.342 6 W HA -0.135 4.536 4.660 0.018 0.000 0.297 6 W C 1.599 178.112 176.519 -0.010 0.000 1.213 6 W CA 0.985 58.324 57.345 -0.010 0.000 1.251 6 W CB -0.055 29.401 29.460 -0.007 0.000 1.136 6 W HN 0.086 nan 8.180 nan 0.000 0.526 7 K N 0.696 121.223 120.400 0.213 0.000 2.352 7 K HA 0.537 4.868 4.320 0.019 0.000 0.240 7 K C -0.247 176.390 176.600 0.061 0.000 1.017 7 K CA -1.064 55.293 56.287 0.117 0.000 0.851 7 K CB 0.301 32.863 32.500 0.103 0.000 1.261 7 K HN -0.053 nan 8.250 nan 0.000 0.451 8 R N 1.954 122.477 120.500 0.039 0.000 2.538 8 R HA 0.078 4.429 4.340 0.019 0.000 0.282 8 R C -1.907 174.404 176.300 0.018 0.000 1.009 8 R CA -1.083 55.028 56.100 0.018 0.000 1.063 8 R CB 0.279 30.586 30.300 0.012 0.000 0.945 8 R HN 0.492 nan 8.270 nan 0.000 0.414 9 P HA 0.073 nan 4.420 nan 0.000 0.244 9 P C -0.727 176.575 177.300 0.004 0.000 1.769 9 P CA 0.145 63.249 63.100 0.007 0.000 1.102 9 P CB 0.142 31.839 31.700 -0.005 0.000 1.937 10 L N 3.293 124.522 121.223 0.009 0.000 2.312 10 L HA 0.537 4.888 4.340 0.019 0.000 0.281 10 L C 0.931 177.806 176.870 0.009 0.000 1.070 10 L CA -0.782 54.062 54.840 0.007 0.000 0.805 10 L CB 1.512 43.576 42.059 0.008 0.000 1.174 10 L HN 0.134 nan 8.230 nan 0.000 0.434 11 V N -0.869 119.048 119.914 0.006 0.000 3.160 11 V HA 0.617 4.748 4.120 0.019 0.000 0.310 11 V C -0.183 175.917 176.094 0.009 0.000 1.181 11 V CA -0.683 61.623 62.300 0.010 0.000 1.047 11 V CB 1.977 33.806 31.823 0.009 0.000 1.068 11 V HN 0.636 nan 8.190 nan 0.000 0.441 12 T N 3.620 118.182 114.554 0.013 0.000 2.817 12 T HA 0.700 5.061 4.350 0.019 0.000 0.293 12 T C -0.012 174.697 174.700 0.014 0.000 0.964 12 T CA 0.143 62.249 62.100 0.011 0.000 1.085 12 T CB 0.567 69.442 68.868 0.012 0.000 0.921 12 T HN 0.971 nan 8.240 nan 0.000 0.502 13 I N -1.445 119.129 120.570 0.008 0.000 2.846 13 I HA 0.956 5.137 4.170 0.019 0.000 0.307 13 I C -0.102 176.017 176.117 0.003 0.000 1.053 13 I CA -1.636 59.669 61.300 0.008 0.000 1.050 13 I CB 1.770 39.772 38.000 0.003 0.000 1.239 13 I HN 0.554 nan 8.210 nan 0.000 0.439 14 R N 4.631 125.133 120.500 0.004 0.000 2.439 14 R HA 0.828 5.179 4.340 0.019 0.000 0.310 14 R C -1.448 174.848 176.300 -0.008 0.000 0.955 14 R CA -0.531 55.567 56.100 -0.003 0.000 0.853 14 R CB 1.274 31.574 30.300 0.000 0.000 1.171 14 R HN 0.793 nan 8.270 nan 0.000 0.449 15 I N 2.430 122.989 120.570 -0.018 0.000 2.619 15 I HA 0.637 4.819 4.170 0.019 0.000 0.292 15 I C 0.930 177.024 176.117 -0.038 0.000 1.100 15 I CA 0.719 62.003 61.300 -0.028 0.000 1.043 15 I CB 1.635 39.614 38.000 -0.036 0.000 1.239 15 I HN 1.137 nan 8.210 nan 0.000 0.420 16 G N 5.738 114.514 108.800 -0.039 0.000 2.652 16 G HA2 -0.313 3.658 3.960 0.019 0.000 0.318 16 G HA3 -0.313 3.658 3.960 0.019 0.000 0.318 16 G C 0.648 175.533 174.900 -0.025 0.000 1.295 16 G CA 0.339 45.417 45.100 -0.037 0.000 0.999 16 G HN 1.253 nan 8.290 nan 0.000 0.548 17 G N 0.076 108.861 108.800 -0.025 0.000 3.882 17 G HA2 0.530 4.502 3.960 0.019 0.000 0.283 17 G HA3 0.530 4.502 3.960 0.019 0.000 0.283 17 G C 0.166 175.054 174.900 -0.020 0.000 1.283 17 G CA 0.528 45.617 45.100 -0.019 0.000 1.402 17 G HN 0.673 nan 8.290 nan 0.000 0.618 18 Q N 0.091 119.877 119.800 -0.022 0.000 2.315 18 Q HA 0.401 4.752 4.340 0.019 0.000 0.273 18 Q C -0.959 175.031 176.000 -0.017 0.000 1.053 18 Q CA -0.711 55.079 55.803 -0.021 0.000 0.817 18 Q CB 2.762 31.482 28.738 -0.029 0.000 1.326 18 Q HN 0.143 nan 8.270 nan 0.000 0.423 19 L N 2.095 123.310 121.223 -0.013 0.000 2.334 19 L HA 0.575 4.926 4.340 0.019 0.000 0.277 19 L C -0.280 176.583 176.870 -0.011 0.000 1.075 19 L CA -0.304 54.531 54.840 -0.009 0.000 0.804 19 L CB 0.889 42.945 42.059 -0.005 0.000 1.174 19 L HN 0.469 nan 8.230 nan 0.000 0.438 20 K N 1.824 122.219 120.400 -0.009 0.000 2.536 20 K HA 0.414 4.745 4.320 0.019 0.000 0.269 20 K C -1.299 175.298 176.600 -0.006 0.000 0.965 20 K CA -0.921 55.360 56.287 -0.011 0.000 0.860 20 K CB 2.478 34.968 32.500 -0.016 0.000 1.423 20 K HN 0.433 nan 8.250 nan 0.000 0.438 21 E N 0.828 121.024 120.200 -0.006 0.000 2.283 21 E HA 0.476 4.837 4.350 0.019 0.000 0.278 21 E C -1.076 175.521 176.600 -0.005 0.000 1.027 21 E CA -0.455 55.943 56.400 -0.003 0.000 0.843 21 E CB 1.583 31.282 29.700 -0.002 0.000 1.062 21 E HN 0.559 nan 8.360 nan 0.000 0.401 22 A N 3.736 126.554 122.820 -0.003 0.000 2.498 22 A HA 0.475 4.806 4.320 0.019 0.000 0.298 22 A C -1.276 176.305 177.584 -0.005 0.000 1.075 22 A CA -0.692 51.341 52.037 -0.006 0.000 0.714 22 A CB 1.226 20.222 19.000 -0.006 0.000 1.299 22 A HN 0.607 nan 8.150 nan 0.000 0.407 23 L N 2.577 123.795 121.223 -0.007 0.000 2.257 23 L HA 0.393 4.744 4.340 0.019 0.000 0.290 23 L C -0.827 176.036 176.870 -0.010 0.000 1.044 23 L CA -0.670 54.165 54.840 -0.008 0.000 0.810 23 L CB 0.629 42.682 42.059 -0.010 0.000 1.193 23 L HN 0.686 nan 8.230 nan 0.000 0.425 24 L N 5.544 126.760 121.223 -0.011 0.000 2.565 24 L HA 0.099 4.451 4.340 0.019 0.000 0.275 24 L C 0.109 176.969 176.870 -0.016 0.000 1.137 24 L CA 0.146 54.977 54.840 -0.015 0.000 0.915 24 L CB -0.173 41.875 42.059 -0.019 0.000 1.232 24 L HN 0.567 nan 8.230 nan 0.000 0.473 25 N N 1.932 120.622 118.700 -0.016 0.000 2.696 25 N HA 0.087 4.838 4.740 0.019 0.000 0.246 25 N C 0.970 176.470 175.510 -0.016 0.000 1.057 25 N CA -0.296 52.744 53.050 -0.017 0.000 0.867 25 N CB 1.261 39.737 38.487 -0.018 0.000 1.141 25 N HN 0.562 nan 8.380 nan 0.000 0.517 26 T N -1.257 113.287 114.554 -0.016 0.000 3.007 26 T HA -0.009 4.352 4.350 0.019 0.000 0.270 26 T C 1.473 176.165 174.700 -0.012 0.000 1.107 26 T CA 0.873 62.966 62.100 -0.011 0.000 1.118 26 T CB -0.081 68.782 68.868 -0.007 0.000 0.889 26 T HN 0.343 nan 8.240 nan 0.000 0.506 27 G N 0.403 109.192 108.800 -0.017 0.000 3.233 27 G HA2 0.548 4.519 3.960 0.019 0.000 0.227 27 G HA3 0.548 4.519 3.960 0.019 0.000 0.227 27 G C 0.255 175.141 174.900 -0.023 0.000 1.175 27 G CA -0.032 45.056 45.100 -0.021 0.000 0.781 27 G HN 0.808 nan 8.290 nan 0.000 0.542 28 A N 0.234 123.043 122.820 -0.019 0.000 2.319 28 A HA 0.553 4.884 4.320 0.019 0.000 0.310 28 A C 0.509 178.086 177.584 -0.012 0.000 1.152 28 A CA -0.525 51.500 52.037 -0.020 0.000 0.783 28 A CB 1.122 20.110 19.000 -0.019 0.000 1.184 28 A HN 0.020 nan 8.150 nan 0.000 0.474 29 D N 0.921 121.315 120.400 -0.010 0.000 2.144 29 D HA -0.046 4.605 4.640 0.019 0.000 0.199 29 D C -0.078 176.225 176.300 0.005 0.000 0.984 29 D CA 1.620 55.620 54.000 0.000 0.000 0.834 29 D CB 0.274 41.077 40.800 0.004 0.000 0.955 29 D HN 0.596 nan 8.370 nan 0.000 0.465 30 D N -0.828 119.574 120.400 0.004 0.000 2.423 30 D HA 0.291 4.942 4.640 0.019 0.000 0.235 30 D C -0.415 175.890 176.300 0.008 0.000 1.011 30 D CA -0.363 53.645 54.000 0.013 0.000 0.963 30 D CB 1.587 42.399 40.800 0.020 0.000 1.349 30 D HN -0.293 nan 8.370 nan 0.000 0.508 31 T N 0.481 115.045 114.554 0.016 0.000 2.767 31 T HA 0.489 4.850 4.350 0.019 0.000 0.288 31 T C -0.260 174.450 174.700 0.016 0.000 0.963 31 T CA -0.495 61.612 62.100 0.013 0.000 1.019 31 T CB 0.803 69.680 68.868 0.016 0.000 0.923 31 T HN 0.042 nan 8.240 nan 0.000 0.468 32 V N 5.309 125.226 119.914 0.005 0.000 2.443 32 V HA 0.484 4.615 4.120 0.019 0.000 0.293 32 V C -0.344 175.746 176.094 -0.006 0.000 1.021 32 V CA -0.914 61.388 62.300 0.004 0.000 0.848 32 V CB 1.373 33.194 31.823 -0.004 0.000 0.998 32 V HN 0.733 nan 8.190 nan 0.000 0.424 33 L N 3.045 124.263 121.223 -0.009 0.000 2.331 33 L HA 0.571 4.922 4.340 0.019 0.000 0.275 33 L C 0.532 177.385 176.870 -0.028 0.000 1.022 33 L CA -0.724 54.102 54.840 -0.023 0.000 0.812 33 L CB 1.929 43.966 42.059 -0.036 0.000 1.257 33 L HN 0.636 nan 8.230 nan 0.000 0.435 34 E N 1.010 121.192 120.200 -0.030 0.000 2.437 34 E HA -0.059 4.302 4.350 0.019 0.000 0.263 34 E C -0.289 176.286 176.600 -0.042 0.000 1.030 34 E CA -0.139 56.242 56.400 -0.031 0.000 0.934 34 E CB 0.446 30.129 29.700 -0.027 0.000 0.943 34 E HN 0.334 nan 8.360 nan 0.000 0.444 35 E N 2.798 122.973 120.200 -0.042 0.000 2.765 35 E HA -0.087 4.274 4.350 0.019 0.000 0.256 35 E C -0.818 175.746 176.600 -0.060 0.000 0.935 35 E CA 0.976 57.344 56.400 -0.054 0.000 0.954 35 E CB 0.048 29.721 29.700 -0.046 0.000 0.908 35 E HN 0.419 nan 8.360 nan 0.000 0.500 36 M N 2.147 121.699 119.600 -0.081 0.000 2.471 36 M HA 0.357 4.848 4.480 0.019 0.000 0.284 36 M C -0.844 175.392 176.300 -0.106 0.000 1.203 36 M CA -0.644 54.605 55.300 -0.086 0.000 0.915 36 M CB 1.679 34.223 32.600 -0.094 0.000 1.734 36 M HN 0.256 nan 8.290 nan 0.000 0.485 37 N N 2.245 120.895 118.700 -0.083 0.000 3.298 37 N HA 0.337 5.088 4.740 0.019 0.000 0.292 37 N C -1.144 174.316 175.510 -0.083 0.000 1.271 37 N CA -0.276 52.733 53.050 -0.068 0.000 1.184 37 N CB 0.377 38.843 38.487 -0.034 0.000 1.452 37 N HN 0.624 nan 8.380 nan 0.000 0.534 38 L N 2.625 123.746 121.223 -0.171 0.000 2.453 38 L HA 0.213 4.565 4.340 0.019 0.000 0.272 38 L C -1.485 175.344 176.870 -0.069 0.000 1.182 38 L CA -1.233 53.468 54.840 -0.233 0.000 0.858 38 L CB 0.395 42.075 42.059 -0.630 0.000 1.120 38 L HN 0.311 nan 8.230 nan 0.000 0.474 39 P HA 0.453 nan 4.420 nan 0.000 0.277 39 P C -0.285 177.144 177.300 0.215 0.000 1.271 39 P CA -0.071 63.092 63.100 0.105 0.000 0.795 39 P CB 1.145 32.883 31.700 0.063 0.000 1.101 40 G N -2.288 106.667 108.800 0.258 0.000 2.587 40 G HA2 0.374 4.345 3.960 0.019 0.000 0.686 40 G HA3 0.374 4.345 3.960 0.019 0.000 0.686 40 G C -0.492 174.621 174.900 0.356 0.000 1.236 40 G CA -0.306 44.972 45.100 0.296 0.000 0.820 40 G HN 0.633 nan 8.290 nan 0.000 0.645 41 K N 0.779 121.294 120.400 0.192 0.000 2.319 41 K HA 0.682 5.013 4.320 0.019 0.000 0.265 41 K C 0.522 177.126 176.600 0.007 0.000 1.000 41 K CA 0.928 57.245 56.287 0.049 0.000 0.943 41 K CB 0.504 32.988 32.500 -0.027 0.000 0.950 41 K HN 1.986 nan 8.250 nan 0.000 0.485 42 W N -2.459 118.674 121.300 -0.279 0.000 3.075 42 W HA 0.717 5.385 4.660 0.014 0.000 0.334 42 W C -0.595 175.771 176.519 -0.255 0.000 1.243 42 W CA -0.664 56.391 57.345 -0.483 0.000 1.170 42 W CB 0.471 29.342 29.460 -0.982 0.000 1.452 42 W HN 0.865 nan 8.180 nan 0.000 0.572 43 K N 2.329 122.729 120.400 0.000 0.000 2.316 43 K HA 0.686 5.017 4.320 0.019 0.000 0.251 43 K C -2.885 173.852 176.600 0.228 0.000 0.934 43 K CA -1.651 54.602 56.287 -0.056 0.000 0.802 43 K CB 1.298 33.770 32.500 -0.047 0.000 1.171 43 K HN 0.358 nan 8.250 nan 0.000 0.426 44 P HA 0.309 nan 4.420 nan 0.000 0.275 44 P C -1.008 176.386 177.300 0.156 0.000 1.228 44 P CA -0.127 63.154 63.100 0.301 0.000 0.786 44 P CB 0.962 32.798 31.700 0.228 0.000 0.927 45 K N 2.018 122.507 120.400 0.148 0.000 2.536 45 K HA 0.569 4.901 4.320 0.019 0.000 0.269 45 K C -1.230 175.441 176.600 0.120 0.000 0.965 45 K CA -0.848 55.506 56.287 0.112 0.000 0.860 45 K CB 1.930 34.491 32.500 0.103 0.000 1.423 45 K HN 0.412 nan 8.250 nan 0.000 0.438 46 M N 4.491 124.175 119.600 0.139 0.000 2.321 46 M HA 0.458 4.949 4.480 0.019 0.000 0.315 46 M C -0.630 175.854 176.300 0.306 0.000 1.052 46 M CA -0.899 54.531 55.300 0.215 0.000 0.936 46 M CB 1.579 34.294 32.600 0.193 0.000 1.639 46 M HN 0.514 nan 8.290 nan 0.000 0.433 47 I N -0.349 120.362 120.570 0.235 0.000 2.646 47 I HA 0.948 5.130 4.170 0.019 0.000 0.299 47 I C -0.078 175.836 176.117 -0.337 0.000 1.036 47 I CA -0.852 60.481 61.300 0.054 0.000 1.074 47 I CB 1.991 39.989 38.000 -0.004 0.000 1.258 47 I HN 0.652 nan 8.210 nan 0.000 0.430 48 G N 2.566 110.894 108.800 -0.787 0.000 2.371 48 G HA2 0.681 4.653 3.960 0.019 0.000 0.326 48 G HA3 0.681 4.653 3.960 0.019 0.000 0.326 48 G C -0.408 174.157 174.900 -0.558 0.000 1.127 48 G CA -0.536 43.742 45.100 -1.371 0.000 0.885 48 G HN 1.058 nan 8.290 nan 0.000 0.477 49 G N 0.195 108.746 108.800 -0.416 0.000 3.140 49 G HA2 0.468 4.439 3.960 0.019 0.000 0.271 49 G HA3 0.468 4.439 3.960 0.019 0.000 0.271 49 G C 1.191 175.998 174.900 -0.154 0.000 1.370 49 G CA -0.297 44.675 45.100 -0.214 0.000 1.014 49 G HN 0.917 nan 8.290 nan 0.000 0.541 50 I N -2.058 118.457 120.570 -0.092 0.000 2.335 50 I HA 0.052 4.233 4.170 0.019 0.000 0.251 50 I C 1.961 178.053 176.117 -0.041 0.000 1.129 50 I CA 1.772 63.037 61.300 -0.058 0.000 1.402 50 I CB -0.178 37.799 38.000 -0.038 0.000 1.069 50 I HN 0.412 nan 8.210 nan 0.000 0.424 51 G N 0.178 108.953 108.800 -0.041 0.000 2.939 51 G HA2 0.529 4.500 3.960 0.019 0.000 0.210 51 G HA3 0.529 4.500 3.960 0.019 0.000 0.210 51 G C 0.612 175.516 174.900 0.007 0.000 1.160 51 G CA 0.443 45.535 45.100 -0.014 0.000 0.770 51 G HN 0.860 nan 8.290 nan 0.000 0.543 52 G N -1.043 107.751 108.800 -0.010 0.000 2.302 52 G HA2 0.246 4.218 3.960 0.019 0.000 0.264 52 G HA3 0.246 4.218 3.960 0.019 0.000 0.264 52 G C -1.420 173.480 174.900 -0.001 0.000 1.335 52 G CA -1.092 44.055 45.100 0.079 0.000 0.982 52 G HN 0.076 nan 8.290 nan 0.000 0.473 53 F N 0.740 120.694 119.950 0.006 0.000 2.432 53 F HA 0.821 5.359 4.527 0.018 0.000 0.329 53 F C 1.004 176.808 175.800 0.008 0.000 1.076 53 F CA -0.470 57.534 58.000 0.008 0.000 1.018 53 F CB 1.776 40.782 39.000 0.010 0.000 1.201 53 F HN 0.601 nan 8.300 nan 0.000 0.489 54 I N -1.415 119.245 120.570 0.150 0.000 2.892 54 I HA 0.824 5.005 4.170 0.019 0.000 0.306 54 I C -0.641 175.544 176.117 0.114 0.000 1.078 54 I CA -1.262 60.097 61.300 0.100 0.000 1.032 54 I CB 1.478 39.499 38.000 0.037 0.000 1.229 54 I HN 0.495 nan 8.210 nan 0.000 0.435 55 K N 3.776 124.225 120.400 0.082 0.000 2.234 55 K HA 0.761 5.092 4.320 0.019 0.000 0.282 55 K C -0.495 176.130 176.600 0.042 0.000 1.039 55 K CA -0.030 56.302 56.287 0.074 0.000 0.928 55 K CB 0.970 33.509 32.500 0.065 0.000 1.039 55 K HN 1.078 nan 8.250 nan 0.000 0.470 56 V N -1.577 118.366 119.914 0.048 0.000 3.160 56 V HA 0.732 4.863 4.120 0.019 0.000 0.310 56 V C -0.628 175.471 176.094 0.008 0.000 1.181 56 V CA -1.457 60.851 62.300 0.014 0.000 1.047 56 V CB 2.086 33.929 31.823 0.034 0.000 1.068 56 V HN 0.830 nan 8.190 nan 0.000 0.441 57 R N 1.591 122.046 120.500 -0.073 0.000 2.255 57 R HA 0.487 4.838 4.340 0.019 0.000 0.326 57 R C -0.693 175.628 176.300 0.035 0.000 0.986 57 R CA -0.440 55.578 56.100 -0.137 0.000 0.847 57 R CB 1.830 31.717 30.300 -0.688 0.000 1.111 57 R HN 0.896 nan 8.270 nan 0.000 0.452 58 Q N 3.500 123.353 119.800 0.089 0.000 2.331 58 Q HA 0.188 4.540 4.340 0.019 0.000 0.257 58 Q C -1.416 174.576 176.000 -0.014 0.000 0.957 58 Q CA -0.406 55.450 55.803 0.089 0.000 0.923 58 Q CB 0.662 29.454 28.738 0.090 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.443 59 Y N 2.540 122.914 120.300 0.124 0.000 2.331 59 Y HA 0.309 4.868 4.550 0.015 0.000 0.338 59 Y C -0.172 175.774 175.900 0.077 0.000 0.992 59 Y CA -0.727 57.443 58.100 0.117 0.000 1.121 59 Y CB 1.421 39.930 38.460 0.083 0.000 1.184 59 Y HN 0.594 nan 8.280 nan 0.000 0.469 60 D N 2.389 122.900 120.400 0.185 0.000 2.268 60 D HA 0.162 4.813 4.640 0.019 0.000 0.249 60 D C -0.209 176.157 176.300 0.109 0.000 1.008 60 D CA -0.260 53.811 54.000 0.119 0.000 0.939 60 D CB 1.142 41.986 40.800 0.074 0.000 1.170 60 D HN 0.447 nan 8.370 nan 0.000 0.468 61 Q N 0.170 120.017 119.800 0.078 0.000 2.451 61 Q HA -0.164 4.187 4.340 0.019 0.000 0.305 61 Q C -0.684 175.353 176.000 0.063 0.000 1.345 61 Q CA 0.646 56.486 55.803 0.061 0.000 0.854 61 Q CB -1.045 27.724 28.738 0.052 0.000 1.162 61 Q HN 0.400 nan 8.270 nan 0.000 0.440 62 I N 1.378 121.987 120.570 0.065 0.000 2.315 62 I HA 0.279 4.460 4.170 0.019 0.000 0.291 62 I C -1.856 174.279 176.117 0.030 0.000 1.006 62 I CA -2.406 58.923 61.300 0.049 0.000 1.265 62 I CB 0.949 38.977 38.000 0.047 0.000 1.387 62 I HN -0.132 nan 8.210 nan 0.000 0.475 63 P HA 0.364 nan 4.420 nan 0.000 0.271 63 P C -0.508 176.798 177.300 0.010 0.000 1.216 63 P CA -0.079 63.031 63.100 0.017 0.000 0.776 63 P CB 1.067 32.775 31.700 0.013 0.000 0.881 64 I N 0.520 121.099 120.570 0.014 0.000 2.649 64 I HA 0.298 4.479 4.170 0.019 0.000 0.289 64 I C -1.175 174.954 176.117 0.020 0.000 1.222 64 I CA -0.745 60.561 61.300 0.011 0.000 1.046 64 I CB 1.916 39.921 38.000 0.009 0.000 1.272 64 I HN 0.212 nan 8.210 nan 0.000 0.425 65 E N 7.535 127.747 120.200 0.020 0.000 2.166 65 E HA 0.556 4.917 4.350 0.019 0.000 0.275 65 E C -1.512 175.112 176.600 0.041 0.000 0.941 65 E CA -0.738 55.682 56.400 0.033 0.000 0.784 65 E CB 1.592 31.306 29.700 0.023 0.000 1.115 65 E HN 0.599 nan 8.360 nan 0.000 0.399 66 I N 4.748 125.358 120.570 0.067 0.000 2.420 66 I HA 0.173 4.355 4.170 0.019 0.000 0.282 66 I C -0.217 175.960 176.117 0.099 0.000 1.019 66 I CA -0.527 60.807 61.300 0.057 0.000 1.130 66 I CB 1.477 39.496 38.000 0.032 0.000 1.262 66 I HN 0.788 nan 8.210 nan 0.000 0.454 67 C N 5.635 124.983 119.300 0.079 0.000 4.350 67 C HA -0.182 4.289 4.460 0.019 0.000 0.302 67 C C 1.620 176.713 174.990 0.172 0.000 1.390 67 C CA 0.703 59.784 59.018 0.105 0.000 2.016 67 C CB -2.212 25.581 27.740 0.088 0.000 1.271 67 C HN 1.370 nan 8.230 nan 0.000 0.760 68 G N -0.680 108.180 108.800 0.100 0.000 2.225 68 G HA2 -0.225 3.746 3.960 0.019 0.000 0.254 68 G HA3 -0.225 3.746 3.960 0.019 0.000 0.254 68 G C -0.065 174.811 174.900 -0.039 0.000 0.988 68 G CA 0.574 45.687 45.100 0.022 0.000 0.625 68 G HN 1.036 nan 8.290 nan 0.000 0.527 69 H N 1.478 120.549 119.070 0.002 0.000 2.604 69 H HA 0.332 4.894 4.556 0.010 0.000 0.306 69 H C 0.281 175.610 175.328 0.002 0.000 1.075 69 H CA -0.238 55.812 56.048 0.003 0.000 1.357 69 H CB 0.824 30.588 29.762 0.003 0.000 1.426 69 H HN 0.250 nan 8.280 nan 0.000 0.470 70 K N 2.020 122.463 120.400 0.072 0.000 2.298 70 K HA 0.536 4.867 4.320 0.019 0.000 0.280 70 K C -0.313 176.320 176.600 0.056 0.000 1.032 70 K CA -0.364 55.952 56.287 0.048 0.000 0.958 70 K CB 1.233 33.744 32.500 0.019 0.000 0.978 70 K HN 0.603 nan 8.250 nan 0.000 0.472 71 A N 2.982 125.828 122.820 0.043 0.000 2.569 71 A HA 0.810 5.141 4.320 0.019 0.000 0.290 71 A C -1.527 176.074 177.584 0.029 0.000 1.136 71 A CA -0.806 51.253 52.037 0.037 0.000 0.710 71 A CB 1.390 20.412 19.000 0.036 0.000 1.303 71 A HN 0.767 nan 8.150 nan 0.000 0.413 72 I N -0.331 120.255 120.570 0.028 0.000 2.680 72 I HA 0.684 4.865 4.170 0.019 0.000 0.291 72 I C -0.216 175.920 176.117 0.031 0.000 1.244 72 I CA 0.429 61.746 61.300 0.028 0.000 1.042 72 I CB 1.939 39.955 38.000 0.027 0.000 1.277 72 I HN 1.448 nan 8.210 nan 0.000 0.423 73 G N 3.606 112.429 108.800 0.037 0.000 2.348 73 G HA2 0.262 4.233 3.960 0.019 0.000 0.296 73 G HA3 0.262 4.233 3.960 0.019 0.000 0.296 73 G C -1.384 173.550 174.900 0.057 0.000 1.258 73 G CA -0.544 44.581 45.100 0.042 0.000 0.868 73 G HN 0.464 nan 8.290 nan 0.000 0.488 74 T N 0.483 115.072 114.554 0.059 0.000 2.794 74 T HA 0.517 4.878 4.350 0.019 0.000 0.296 74 T C -0.239 174.508 174.700 0.079 0.000 0.949 74 T CA 0.037 62.184 62.100 0.079 0.000 1.101 74 T CB 1.233 70.142 68.868 0.069 0.000 0.905 74 T HN 0.566 nan 8.240 nan 0.000 0.516 75 V N 5.503 125.485 119.914 0.113 0.000 2.487 75 V HA 0.437 4.569 4.120 0.019 0.000 0.298 75 V C -0.212 175.974 176.094 0.154 0.000 1.028 75 V CA -0.883 61.476 62.300 0.098 0.000 0.860 75 V CB 1.607 33.465 31.823 0.059 0.000 0.991 75 V HN 0.716 nan 8.190 nan 0.000 0.427 76 L N 5.272 126.559 121.223 0.107 0.000 2.307 76 L HA 0.719 5.070 4.340 0.019 0.000 0.282 76 L C -0.623 176.295 176.870 0.080 0.000 1.051 76 L CA -0.806 54.103 54.840 0.114 0.000 0.804 76 L CB 1.739 43.841 42.059 0.072 0.000 1.197 76 L HN 0.310 nan 8.230 nan 0.000 0.431 77 V N 1.696 121.665 119.914 0.092 0.000 2.540 77 V HA 0.947 5.078 4.120 0.019 0.000 0.302 77 V C 0.334 176.418 176.094 -0.017 0.000 1.035 77 V CA -0.228 62.084 62.300 0.021 0.000 0.873 77 V CB 1.401 33.227 31.823 0.005 0.000 0.992 77 V HN 1.023 nan 8.190 nan 0.000 0.428 78 G N 4.770 113.553 108.800 -0.028 0.000 2.427 78 G HA2 0.474 4.445 3.960 0.019 0.000 0.306 78 G HA3 0.474 4.445 3.960 0.019 0.000 0.306 78 G C -3.191 171.693 174.900 -0.027 0.000 1.280 78 G CA -0.528 44.551 45.100 -0.035 0.000 0.837 78 G HN 0.408 nan 8.290 nan 0.000 0.482 79 P HA 0.222 nan 4.420 nan 0.000 0.220 79 P C 0.057 177.348 177.300 -0.015 0.000 1.806 79 P CA 0.221 63.311 63.100 -0.018 0.000 0.976 79 P CB 0.133 31.826 31.700 -0.012 0.000 1.952 80 T N 2.095 116.639 114.554 -0.017 0.000 2.889 80 T HA 0.315 4.676 4.350 0.019 0.000 0.291 80 T C -1.225 173.465 174.700 -0.017 0.000 0.995 80 T CA -2.039 60.051 62.100 -0.018 0.000 1.092 80 T CB 0.727 69.584 68.868 -0.019 0.000 0.954 80 T HN 0.075 nan 8.240 nan 0.000 0.506 81 P HA 0.163 nan 4.420 nan 0.000 0.241 81 P C 0.036 177.328 177.300 -0.014 0.000 1.191 81 P CA 0.251 63.342 63.100 -0.014 0.000 0.771 81 P CB 0.246 31.939 31.700 -0.012 0.000 0.929 82 V N 0.179 120.084 119.914 -0.015 0.000 2.932 82 V HA 0.352 4.483 4.120 0.019 0.000 0.307 82 V C -1.298 174.787 176.094 -0.015 0.000 1.147 82 V CA -1.119 61.173 62.300 -0.014 0.000 0.951 82 V CB 2.246 34.062 31.823 -0.012 0.000 1.031 82 V HN -0.150 nan 8.190 nan 0.000 0.426 83 N N 5.375 124.067 118.700 -0.015 0.000 2.497 83 N HA 0.401 5.152 4.740 0.019 0.000 0.268 83 N C -0.743 174.759 175.510 -0.013 0.000 1.171 83 N CA 0.319 53.360 53.050 -0.015 0.000 0.948 83 N CB 1.250 39.728 38.487 -0.015 0.000 1.069 83 N HN 0.590 nan 8.380 nan 0.000 0.460 84 I N 3.486 124.049 120.570 -0.012 0.000 2.410 84 I HA 0.252 4.433 4.170 0.019 0.000 0.286 84 I C -0.245 175.867 176.117 -0.008 0.000 1.009 84 I CA -0.710 60.583 61.300 -0.012 0.000 1.111 84 I CB 1.475 39.466 38.000 -0.015 0.000 1.262 84 I HN 0.182 nan 8.210 nan 0.000 0.443 85 I N 5.804 126.369 120.570 -0.008 0.000 2.312 85 I HA 0.333 4.514 4.170 0.019 0.000 0.291 85 I C 0.927 177.040 176.117 -0.007 0.000 1.031 85 I CA 0.081 61.377 61.300 -0.006 0.000 1.293 85 I CB 0.491 38.486 38.000 -0.008 0.000 1.403 85 I HN 0.560 nan 8.210 nan 0.000 0.484 86 G N 5.654 114.452 108.800 -0.003 0.000 2.531 86 G HA2 0.378 4.349 3.960 0.019 0.000 0.313 86 G HA3 0.378 4.349 3.960 0.019 0.000 0.313 86 G C 0.895 175.793 174.900 -0.003 0.000 1.238 86 G CA -0.575 44.522 45.100 -0.004 0.000 0.994 86 G HN 0.585 nan 8.290 nan 0.000 0.493 87 R N 0.122 120.621 120.500 -0.002 0.000 2.139 87 R HA -0.167 4.184 4.340 0.019 0.000 0.243 87 R C 2.465 178.766 176.300 0.002 0.000 1.145 87 R CA 1.589 57.688 56.100 -0.001 0.000 0.976 87 R CB -0.212 30.088 30.300 -0.000 0.000 0.866 87 R HN 0.729 nan 8.270 nan 0.000 0.449 88 N N 1.314 120.018 118.700 0.007 0.000 2.137 88 N HA -0.212 4.539 4.740 0.019 0.000 0.190 88 N C 1.553 177.070 175.510 0.012 0.000 1.017 88 N CA 1.625 54.682 53.050 0.012 0.000 0.859 88 N CB -0.338 38.160 38.487 0.019 0.000 1.002 88 N HN 0.314 nan 8.380 nan 0.000 0.428 89 L N -0.301 120.927 121.223 0.009 0.000 2.357 89 L HA 0.207 4.559 4.340 0.019 0.000 0.211 89 L C 2.463 179.332 176.870 -0.002 0.000 1.075 89 L CA 0.014 54.859 54.840 0.008 0.000 0.830 89 L CB -0.175 41.889 42.059 0.010 0.000 0.996 89 L HN -0.007 nan 8.230 nan 0.000 0.467 90 L N 0.192 121.410 121.223 -0.008 0.000 2.079 90 L HA -0.196 4.156 4.340 0.019 0.000 0.210 90 L C 2.836 179.694 176.870 -0.020 0.000 1.081 90 L CA 1.933 56.760 54.840 -0.021 0.000 0.752 90 L CB -1.062 40.985 42.059 -0.021 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.166 111.383 114.554 -0.009 0.000 2.746 91 T HA -0.260 4.101 4.350 0.019 0.000 0.267 91 T C 1.772 176.471 174.700 -0.002 0.000 1.039 91 T CA 1.186 63.282 62.100 -0.006 0.000 1.142 91 T CB -0.380 68.488 68.868 -0.000 0.000 0.866 91 T HN 0.387 nan 8.240 nan 0.000 0.444 92 Q N 0.980 120.783 119.800 0.005 0.000 2.226 92 Q HA 0.066 4.418 4.340 0.019 0.000 0.204 92 Q C 2.314 178.327 176.000 0.022 0.000 0.975 92 Q CA 1.363 57.175 55.803 0.016 0.000 0.866 92 Q CB -0.479 28.272 28.738 0.022 0.000 0.915 92 Q HN 0.871 nan 8.270 nan 0.000 0.440 93 I N -4.128 116.441 120.570 -0.001 0.000 3.875 93 I HA 0.365 4.546 4.170 0.019 0.000 0.329 93 I C 0.768 176.846 176.117 -0.066 0.000 1.295 93 I CA 0.407 61.692 61.300 -0.024 0.000 1.129 93 I CB -0.007 37.938 38.000 -0.091 0.000 1.008 93 I HN 0.115 nan 8.210 nan 0.000 0.413 94 G N 1.561 110.342 108.800 -0.031 0.000 2.198 94 G HA2 -0.309 3.662 3.960 0.019 0.000 0.257 94 G HA3 -0.309 3.662 3.960 0.019 0.000 0.257 94 G C 0.175 175.043 174.900 -0.053 0.000 1.042 94 G CA 0.125 45.208 45.100 -0.029 0.000 0.791 94 G HN 0.601 nan 8.290 nan 0.000 0.502 95 C N 2.017 121.281 119.300 -0.062 0.000 2.499 95 C HA 0.797 5.269 4.460 0.019 0.000 0.386 95 C C 1.201 176.169 174.990 -0.036 0.000 1.293 95 C CA 0.634 59.616 59.018 -0.061 0.000 1.884 95 C CB -0.507 27.193 27.740 -0.065 0.000 2.509 95 C HN 0.980 nan 8.230 nan 0.000 0.566 96 T N 4.635 119.170 114.554 -0.032 0.000 2.930 96 T HA 0.643 5.004 4.350 0.019 0.000 0.290 96 T C -0.727 173.967 174.700 -0.010 0.000 1.052 96 T CA -0.808 61.279 62.100 -0.022 0.000 1.017 96 T CB 1.085 69.937 68.868 -0.027 0.000 1.137 96 T HN 0.595 nan 8.240 nan 0.000 0.511 97 L N 1.650 122.876 121.223 0.005 0.000 2.322 97 L HA 0.596 4.947 4.340 0.019 0.000 0.279 97 L C -0.491 176.395 176.870 0.027 0.000 1.036 97 L CA -0.825 54.041 54.840 0.042 0.000 0.807 97 L CB 1.269 43.382 42.059 0.090 0.000 1.226 97 L HN 0.753 nan 8.230 nan 0.000 0.433 98 N N 2.851 121.593 118.700 0.070 0.000 2.336 98 N HA 0.724 5.475 4.740 0.019 0.000 0.290 98 N C -1.277 174.311 175.510 0.130 0.000 1.058 98 N CA -0.469 52.578 53.050 -0.004 0.000 0.865 98 N CB 1.994 40.473 38.487 -0.013 0.000 1.581 98 N HN 0.419 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 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