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 2q3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD 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 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.712 31.700 0.021 0.000 0.726 2 Q N 0.810 120.618 119.800 0.015 0.000 2.293 2 Q HA 0.715 5.056 4.340 0.001 0.000 0.261 2 Q C -1.218 174.796 176.000 0.024 0.000 0.960 2 Q CA -0.710 55.103 55.803 0.015 0.000 0.882 2 Q CB 1.188 29.941 28.738 0.024 0.000 1.275 2 Q HN 0.428 nan 8.270 nan 0.000 0.445 3 I N 3.657 124.238 120.570 0.018 0.000 2.410 3 I HA 0.260 4.431 4.170 0.001 0.000 0.286 3 I C 0.304 176.435 176.117 0.024 0.000 1.009 3 I CA -0.599 60.714 61.300 0.023 0.000 1.111 3 I CB 2.022 40.026 38.000 0.006 0.000 1.262 3 I HN 0.738 nan 8.210 nan 0.000 0.443 4 T N 3.539 118.127 114.554 0.057 0.000 2.788 4 T HA 0.494 4.845 4.350 0.001 0.000 0.280 4 T C 0.446 175.133 174.700 -0.022 0.000 0.984 4 T CA -0.503 61.627 62.100 0.050 0.000 0.972 4 T CB 1.131 70.135 68.868 0.227 0.000 1.039 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.636 120.467 121.223 -0.200 0.000 3.122 5 L HA 0.337 4.678 4.340 0.001 0.000 0.274 5 L C 0.979 177.670 176.870 -0.299 0.000 1.222 5 L CA -0.549 54.147 54.840 -0.239 0.000 1.028 5 L CB -0.086 41.804 42.059 -0.282 0.000 1.386 5 L HN 0.750 nan 8.230 nan 0.000 0.578 6 W N 1.540 122.836 121.300 -0.006 0.000 2.465 6 W HA -0.035 4.626 4.660 0.002 0.000 0.268 6 W C 1.484 177.999 176.519 -0.007 0.000 1.242 6 W CA 0.609 57.950 57.345 -0.007 0.000 1.248 6 W CB -0.076 29.381 29.460 -0.005 0.000 1.118 6 W HN 0.047 nan 8.180 nan 0.000 0.587 7 K N 0.813 121.306 120.400 0.155 0.000 2.350 7 K HA 0.576 4.897 4.320 0.001 0.000 0.241 7 K C -0.232 176.386 176.600 0.030 0.000 0.994 7 K CA -1.139 55.200 56.287 0.086 0.000 0.839 7 K CB 0.426 32.977 32.500 0.085 0.000 1.244 7 K HN -0.041 nan 8.250 nan 0.000 0.443 8 R N 1.929 122.439 120.500 0.017 0.000 2.538 8 R HA 0.089 4.430 4.340 0.001 0.000 0.282 8 R C -1.839 174.461 176.300 0.001 0.000 1.009 8 R CA -1.092 55.008 56.100 -0.001 0.000 1.063 8 R CB 0.427 30.726 30.300 -0.001 0.000 0.945 8 R HN 0.500 nan 8.270 nan 0.000 0.414 9 P HA 0.055 nan 4.420 nan 0.000 0.230 9 P C -0.757 176.539 177.300 -0.006 0.000 1.791 9 P CA 0.185 63.280 63.100 -0.008 0.000 1.020 9 P CB 0.063 31.752 31.700 -0.020 0.000 1.977 10 L N 2.476 123.699 121.223 0.000 0.000 2.305 10 L HA 0.428 4.769 4.340 0.001 0.000 0.281 10 L C 0.911 177.783 176.870 0.003 0.000 1.085 10 L CA -0.691 54.149 54.840 0.000 0.000 0.813 10 L CB 1.373 43.433 42.059 0.002 0.000 1.157 10 L HN 0.092 nan 8.230 nan 0.000 0.436 11 V N -0.570 119.346 119.914 0.002 0.000 3.141 11 V HA 0.617 4.738 4.120 0.001 0.000 0.312 11 V C -0.096 176.001 176.094 0.006 0.000 1.157 11 V CA -0.694 61.610 62.300 0.006 0.000 1.041 11 V CB 1.934 33.761 31.823 0.007 0.000 1.071 11 V HN 0.608 nan 8.190 nan 0.000 0.441 12 T N 3.845 118.405 114.554 0.010 0.000 2.817 12 T HA 0.668 5.019 4.350 0.001 0.000 0.293 12 T C 0.013 174.719 174.700 0.010 0.000 0.964 12 T CA 0.043 62.147 62.100 0.007 0.000 1.085 12 T CB 0.534 69.406 68.868 0.008 0.000 0.921 12 T HN 0.918 nan 8.240 nan 0.000 0.502 13 I N 0.391 120.963 120.570 0.004 0.000 2.797 13 I HA 0.796 4.967 4.170 0.001 0.000 0.307 13 I C -0.399 175.718 176.117 -0.001 0.000 1.033 13 I CA -1.463 59.840 61.300 0.004 0.000 1.071 13 I CB 2.097 40.097 38.000 -0.000 0.000 1.255 13 I HN 0.422 nan 8.210 nan 0.000 0.445 14 R N 4.946 125.446 120.500 -0.000 0.000 2.480 14 R HA 0.748 5.088 4.340 0.001 0.000 0.306 14 R C -1.833 174.460 176.300 -0.011 0.000 0.958 14 R CA -0.637 55.459 56.100 -0.006 0.000 0.861 14 R CB 1.806 32.104 30.300 -0.003 0.000 1.171 14 R HN 0.920 nan 8.270 nan 0.000 0.445 15 I N 3.649 124.207 120.570 -0.021 0.000 2.548 15 I HA 0.361 4.532 4.170 0.001 0.000 0.287 15 I C 0.322 176.416 176.117 -0.037 0.000 1.103 15 I CA 0.045 61.328 61.300 -0.030 0.000 1.049 15 I CB 1.881 39.856 38.000 -0.041 0.000 1.232 15 I HN 0.918 nan 8.210 nan 0.000 0.429 16 G N 4.680 113.460 108.800 -0.034 0.000 2.283 16 G HA2 -0.183 3.778 3.960 0.001 0.000 0.280 16 G HA3 -0.183 3.778 3.960 0.001 0.000 0.280 16 G C 1.016 175.901 174.900 -0.025 0.000 1.029 16 G CA 0.429 45.509 45.100 -0.034 0.000 0.840 16 G HN 2.049 nan 8.290 nan 0.000 0.505 17 G N -2.089 106.699 108.800 -0.019 0.000 2.168 17 G HA2 -0.243 3.718 3.960 0.001 0.000 0.257 17 G HA3 -0.243 3.718 3.960 0.001 0.000 0.257 17 G C 0.194 175.084 174.900 -0.017 0.000 0.997 17 G CA 1.023 46.114 45.100 -0.015 0.000 0.708 17 G HN 1.081 nan 8.290 nan 0.000 0.520 18 Q N -0.470 119.317 119.800 -0.022 0.000 2.293 18 Q HA 0.595 4.935 4.340 0.001 0.000 0.261 18 Q C 0.359 176.347 176.000 -0.019 0.000 0.960 18 Q CA -0.512 55.278 55.803 -0.022 0.000 0.882 18 Q CB 1.870 30.590 28.738 -0.031 0.000 1.275 18 Q HN 0.412 nan 8.270 nan 0.000 0.445 19 L N 2.722 123.937 121.223 -0.015 0.000 2.276 19 L HA 0.474 4.814 4.340 0.001 0.000 0.286 19 L C 0.198 177.061 176.870 -0.013 0.000 1.061 19 L CA -0.156 54.677 54.840 -0.011 0.000 0.807 19 L CB 0.671 42.726 42.059 -0.007 0.000 1.177 19 L HN 0.344 nan 8.230 nan 0.000 0.429 20 K N 2.448 122.841 120.400 -0.012 0.000 2.480 20 K HA 0.498 4.818 4.320 0.001 0.000 0.258 20 K C -1.259 175.336 176.600 -0.009 0.000 0.990 20 K CA -1.078 55.201 56.287 -0.013 0.000 0.857 20 K CB 2.448 34.937 32.500 -0.019 0.000 1.384 20 K HN 0.324 nan 8.250 nan 0.000 0.446 21 E N 0.845 121.040 120.200 -0.008 0.000 2.216 21 E HA 0.570 4.921 4.350 0.001 0.000 0.279 21 E C -0.974 175.621 176.600 -0.008 0.000 0.997 21 E CA -0.538 55.858 56.400 -0.006 0.000 0.817 21 E CB 1.927 31.624 29.700 -0.004 0.000 1.096 21 E HN 0.671 nan 8.360 nan 0.000 0.393 22 A N 2.395 125.211 122.820 -0.007 0.000 2.556 22 A HA 0.580 4.901 4.320 0.001 0.000 0.294 22 A C -1.479 176.099 177.584 -0.009 0.000 1.091 22 A CA -0.731 51.301 52.037 -0.009 0.000 0.704 22 A CB 1.266 20.260 19.000 -0.010 0.000 1.300 22 A HN 0.424 nan 8.150 nan 0.000 0.406 23 L N 1.386 122.601 121.223 -0.012 0.000 2.264 23 L HA 0.539 4.880 4.340 0.001 0.000 0.289 23 L C -0.763 176.098 176.870 -0.016 0.000 1.044 23 L CA -0.261 54.570 54.840 -0.014 0.000 0.807 23 L CB 0.719 42.768 42.059 -0.016 0.000 1.192 23 L HN 0.582 nan 8.230 nan 0.000 0.425 24 L N 5.142 126.354 121.223 -0.018 0.000 2.385 24 L HA 0.266 4.606 4.340 0.001 0.000 0.281 24 L C -0.461 176.395 176.870 -0.024 0.000 1.106 24 L CA 0.053 54.880 54.840 -0.021 0.000 0.856 24 L CB 0.181 42.226 42.059 -0.024 0.000 1.186 24 L HN 0.596 nan 8.230 nan 0.000 0.453 25 D N 1.932 122.318 120.400 -0.023 0.000 2.389 25 D HA 0.102 4.743 4.640 0.001 0.000 0.256 25 D C 1.121 177.407 176.300 -0.023 0.000 1.239 25 D CA -0.387 53.598 54.000 -0.025 0.000 0.925 25 D CB 1.476 42.261 40.800 -0.025 0.000 1.145 25 D HN 0.557 nan 8.370 nan 0.000 0.542 26 T N -0.298 114.241 114.554 -0.024 0.000 3.035 26 T HA 0.029 4.380 4.350 0.001 0.000 0.268 26 T C 1.716 176.404 174.700 -0.020 0.000 1.109 26 T CA 0.750 62.839 62.100 -0.019 0.000 1.119 26 T CB 0.085 68.944 68.868 -0.016 0.000 0.900 26 T HN 0.294 nan 8.240 nan 0.000 0.503 27 G N 0.724 109.509 108.800 -0.025 0.000 2.813 27 G HA2 0.475 4.435 3.960 0.001 0.000 0.209 27 G HA3 0.475 4.435 3.960 0.001 0.000 0.209 27 G C 0.492 175.376 174.900 -0.027 0.000 1.150 27 G CA 0.066 45.151 45.100 -0.026 0.000 0.785 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.465 123.269 122.820 -0.025 0.000 2.292 28 A HA 0.536 4.857 4.320 0.001 0.000 0.319 28 A C 0.642 178.214 177.584 -0.020 0.000 1.206 28 A CA -0.483 51.538 52.037 -0.026 0.000 0.835 28 A CB 0.884 19.868 19.000 -0.026 0.000 1.164 28 A HN 0.048 nan 8.150 nan 0.000 0.505 29 D N 0.832 121.219 120.400 -0.021 0.000 2.183 29 D HA -0.022 4.619 4.640 0.001 0.000 0.203 29 D C -0.093 176.201 176.300 -0.009 0.000 0.969 29 D CA 1.427 55.419 54.000 -0.013 0.000 0.842 29 D CB 0.255 41.046 40.800 -0.014 0.000 0.957 29 D HN 0.574 nan 8.370 nan 0.000 0.484 30 D N -0.589 119.804 120.400 -0.012 0.000 2.423 30 D HA 0.294 4.935 4.640 0.001 0.000 0.235 30 D C -0.422 175.875 176.300 -0.005 0.000 1.011 30 D CA -0.308 53.689 54.000 -0.005 0.000 0.963 30 D CB 1.825 42.620 40.800 -0.009 0.000 1.349 30 D HN -0.286 nan 8.370 nan 0.000 0.508 31 T N 0.559 115.115 114.554 0.004 0.000 2.758 31 T HA 0.473 4.824 4.350 0.001 0.000 0.285 31 T C -0.332 174.372 174.700 0.006 0.000 0.981 31 T CA -0.492 61.610 62.100 0.003 0.000 0.965 31 T CB 0.909 69.782 68.868 0.008 0.000 0.927 31 T HN 0.023 nan 8.240 nan 0.000 0.448 32 V N 5.628 125.540 119.914 -0.004 0.000 2.443 32 V HA 0.500 4.621 4.120 0.001 0.000 0.293 32 V C -0.415 175.673 176.094 -0.011 0.000 1.021 32 V CA -0.847 61.450 62.300 -0.005 0.000 0.848 32 V CB 1.399 33.213 31.823 -0.015 0.000 0.998 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.071 124.287 121.223 -0.011 0.000 2.334 33 L HA 0.604 4.945 4.340 0.001 0.000 0.273 33 L C 0.508 177.362 176.870 -0.028 0.000 1.013 33 L CA -0.798 54.028 54.840 -0.023 0.000 0.816 33 L CB 2.169 44.208 42.059 -0.033 0.000 1.278 33 L HN 0.601 nan 8.230 nan 0.000 0.431 34 E N 0.607 120.788 120.200 -0.030 0.000 2.447 34 E HA -0.037 4.314 4.350 0.001 0.000 0.259 34 E C -0.471 176.103 176.600 -0.043 0.000 1.196 34 E CA -0.245 56.136 56.400 -0.033 0.000 0.995 34 E CB 0.403 30.085 29.700 -0.029 0.000 0.974 34 E HN 0.338 nan 8.360 nan 0.000 0.465 35 E N 1.254 121.428 120.200 -0.044 0.000 2.529 35 E HA 0.021 4.372 4.350 0.001 0.000 0.259 35 E C -0.590 175.971 176.600 -0.064 0.000 0.966 35 E CA 0.816 57.183 56.400 -0.056 0.000 0.937 35 E CB 0.129 29.799 29.700 -0.050 0.000 0.923 35 E HN 0.404 nan 8.360 nan 0.000 0.468 36 M N 1.196 120.745 119.600 -0.086 0.000 2.694 36 M HA 0.406 4.887 4.480 0.001 0.000 0.276 36 M C -1.469 174.753 176.300 -0.131 0.000 1.167 36 M CA -0.764 54.477 55.300 -0.098 0.000 0.849 36 M CB 1.526 34.061 32.600 -0.108 0.000 1.705 36 M HN 0.120 nan 8.290 nan 0.000 0.504 37 N N 1.722 120.355 118.700 -0.113 0.000 2.414 37 N HA 0.639 5.380 4.740 0.001 0.000 0.256 37 N C -1.468 173.936 175.510 -0.176 0.000 1.029 37 N CA -0.464 52.520 53.050 -0.110 0.000 0.948 37 N CB 1.226 39.687 38.487 -0.044 0.000 1.102 37 N HN 0.423 nan 8.380 nan 0.000 0.496 38 L N 3.090 124.111 121.223 -0.335 0.000 2.334 38 L HA 0.635 4.976 4.340 0.001 0.000 0.272 38 L C -1.983 174.826 176.870 -0.102 0.000 1.020 38 L CA -1.971 52.636 54.840 -0.388 0.000 0.812 38 L CB 1.210 42.720 42.059 -0.915 0.000 1.264 38 L HN 0.317 nan 8.230 nan 0.000 0.439 39 P HA 0.511 nan 4.420 nan 0.000 0.276 39 P C -0.171 177.263 177.300 0.223 0.000 1.252 39 P CA -0.044 63.124 63.100 0.113 0.000 0.802 39 P CB 1.001 32.738 31.700 0.061 0.000 1.035 40 G N -1.827 107.102 108.800 0.216 0.000 2.712 40 G HA2 0.300 4.261 3.960 0.001 0.000 0.683 40 G HA3 0.300 4.261 3.960 0.001 0.000 0.683 40 G C -0.376 174.670 174.900 0.243 0.000 1.320 40 G CA -0.375 44.846 45.100 0.201 0.000 0.847 40 G HN 0.651 nan 8.290 nan 0.000 0.553 41 K N 0.115 120.582 120.400 0.112 0.000 2.355 41 K HA 0.595 4.915 4.320 0.001 0.000 0.270 41 K C 0.608 177.200 176.600 -0.014 0.000 1.003 41 K CA 0.967 57.242 56.287 -0.020 0.000 0.957 41 K CB 0.339 32.789 32.500 -0.084 0.000 0.939 41 K HN 1.822 nan 8.250 nan 0.000 0.482 42 W N 0.003 121.154 121.300 -0.248 0.000 2.882 42 W HA 0.644 5.305 4.660 0.001 0.000 0.345 42 W C -0.927 175.437 176.519 -0.257 0.000 1.125 42 W CA -1.116 55.943 57.345 -0.477 0.000 1.167 42 W CB 0.965 29.833 29.460 -0.987 0.000 1.431 42 W HN 0.515 nan 8.180 nan 0.000 0.543 43 K N 1.952 122.368 120.400 0.025 0.000 2.221 43 K HA 0.414 4.735 4.320 0.001 0.000 0.258 43 K C -2.567 174.185 176.600 0.254 0.000 0.944 43 K CA -1.816 54.473 56.287 0.003 0.000 0.823 43 K CB 1.902 34.393 32.500 -0.014 0.000 1.113 43 K HN -0.056 nan 8.250 nan 0.000 0.431 44 P HA 0.032 nan 4.420 nan 0.000 0.268 44 P C -0.939 176.451 177.300 0.150 0.000 1.205 44 P CA -0.011 63.263 63.100 0.291 0.000 0.771 44 P CB 0.575 32.407 31.700 0.219 0.000 0.858 45 K N 2.586 123.064 120.400 0.130 0.000 2.502 45 K HA 0.542 4.862 4.320 0.001 0.000 0.257 45 K C -1.249 175.417 176.600 0.110 0.000 0.938 45 K CA -0.753 55.595 56.287 0.101 0.000 0.819 45 K CB 1.333 33.882 32.500 0.081 0.000 1.333 45 K HN 0.308 nan 8.250 nan 0.000 0.434 46 M N 5.289 124.974 119.600 0.143 0.000 2.227 46 M HA 0.436 4.917 4.480 0.001 0.000 0.335 46 M C -0.197 176.229 176.300 0.211 0.000 1.053 46 M CA -0.747 54.688 55.300 0.224 0.000 0.973 46 M CB 0.742 33.525 32.600 0.305 0.000 1.623 46 M HN 0.569 nan 8.290 nan 0.000 0.434 47 I N -0.484 120.107 120.570 0.035 0.000 2.689 47 I HA 0.985 5.156 4.170 0.001 0.000 0.299 47 I C -0.014 175.649 176.117 -0.757 0.000 1.059 47 I CA -0.823 60.327 61.300 -0.250 0.000 1.055 47 I CB 2.306 40.222 38.000 -0.140 0.000 1.243 47 I HN 0.631 nan 8.210 nan 0.000 0.425 48 G N 2.261 110.365 108.800 -1.159 0.000 2.417 48 G HA2 0.797 4.758 3.960 0.001 0.000 0.334 48 G HA3 0.797 4.758 3.960 0.001 0.000 0.334 48 G C -0.585 174.025 174.900 -0.484 0.000 1.150 48 G CA -0.590 43.755 45.100 -1.258 0.000 0.923 48 G HN 1.159 nan 8.290 nan 0.000 0.485 49 G N -0.751 107.875 108.800 -0.290 0.000 2.619 49 G HA2 0.433 4.394 3.960 0.001 0.000 0.305 49 G HA3 0.433 4.394 3.960 0.001 0.000 0.305 49 G C -0.713 174.140 174.900 -0.078 0.000 1.330 49 G CA -1.025 43.986 45.100 -0.149 0.000 0.789 49 G HN 0.699 nan 8.290 nan 0.000 0.487 50 I N 1.761 122.299 120.570 -0.052 0.000 2.845 50 I HA 0.188 4.359 4.170 0.001 0.000 0.290 50 I C 1.608 177.712 176.117 -0.021 0.000 1.202 50 I CA 2.404 63.687 61.300 -0.028 0.000 1.406 50 I CB 0.207 38.192 38.000 -0.026 0.000 1.383 50 I HN 1.261 nan 8.210 nan 0.000 0.549 51 G N 4.060 112.857 108.800 -0.006 0.000 2.604 51 G HA2 -0.055 3.905 3.960 0.001 0.000 0.205 51 G HA3 -0.055 3.905 3.960 0.001 0.000 0.205 51 G C 0.336 175.249 174.900 0.022 0.000 1.186 51 G CA -0.120 44.982 45.100 0.004 0.000 0.753 51 G HN 1.366 nan 8.290 nan 0.000 0.526 52 G N -1.108 107.704 108.800 0.020 0.000 2.356 52 G HA2 0.495 4.456 3.960 0.001 0.000 0.266 52 G HA3 0.495 4.456 3.960 0.001 0.000 0.266 52 G C -1.581 173.354 174.900 0.059 0.000 1.312 52 G CA -0.109 45.038 45.100 0.078 0.000 0.922 52 G HN 0.962 nan 8.290 nan 0.000 0.480 53 F N 1.397 121.348 119.950 0.002 0.000 2.415 53 F HA 0.714 5.241 4.527 0.000 0.000 0.348 53 F C 0.933 176.736 175.800 0.004 0.000 1.119 53 F CA -0.491 57.512 58.000 0.004 0.000 1.069 53 F CB 1.397 40.400 39.000 0.005 0.000 1.124 53 F HN 0.544 nan 8.300 nan 0.000 0.472 54 I N 0.395 121.028 120.570 0.104 0.000 2.693 54 I HA 0.792 4.963 4.170 0.001 0.000 0.303 54 I C -0.512 175.663 176.117 0.097 0.000 1.025 54 I CA -1.114 60.234 61.300 0.080 0.000 1.086 54 I CB 1.378 39.388 38.000 0.017 0.000 1.268 54 I HN 0.459 nan 8.210 nan 0.000 0.440 55 K N 4.252 124.698 120.400 0.077 0.000 2.205 55 K HA 0.737 5.057 4.320 0.001 0.000 0.279 55 K C -0.482 176.136 176.600 0.031 0.000 1.027 55 K CA -0.072 56.256 56.287 0.069 0.000 0.932 55 K CB 0.922 33.460 32.500 0.063 0.000 1.032 55 K HN 0.946 nan 8.250 nan 0.000 0.466 56 V N -1.590 118.344 119.914 0.033 0.000 3.141 56 V HA 0.746 4.867 4.120 0.001 0.000 0.312 56 V C -0.535 175.558 176.094 -0.003 0.000 1.157 56 V CA -1.466 60.836 62.300 0.004 0.000 1.041 56 V CB 2.067 33.898 31.823 0.015 0.000 1.071 56 V HN 0.834 nan 8.190 nan 0.000 0.441 57 R N 1.252 121.716 120.500 -0.059 0.000 2.387 57 R HA 0.519 4.860 4.340 0.001 0.000 0.314 57 R C -0.868 175.420 176.300 -0.019 0.000 0.958 57 R CA -0.487 55.544 56.100 -0.116 0.000 0.846 57 R CB 2.074 32.046 30.300 -0.545 0.000 1.147 57 R HN 0.901 nan 8.270 nan 0.000 0.447 58 Q N 3.296 123.099 119.800 0.005 0.000 2.340 58 Q HA 0.228 4.569 4.340 0.001 0.000 0.259 58 Q C -1.489 174.473 176.000 -0.064 0.000 0.964 58 Q CA -0.469 55.354 55.803 0.033 0.000 0.900 58 Q CB 0.774 29.545 28.738 0.054 0.000 1.228 58 Q HN 0.522 nan 8.270 nan 0.000 0.449 59 Y N 2.519 122.883 120.300 0.106 0.000 2.328 59 Y HA 0.310 4.861 4.550 0.001 0.000 0.337 59 Y C -0.259 175.682 175.900 0.069 0.000 0.966 59 Y CA -0.802 57.361 58.100 0.105 0.000 1.136 59 Y CB 1.454 39.961 38.460 0.078 0.000 1.170 59 Y HN 0.582 nan 8.280 nan 0.000 0.470 60 D N 3.011 123.519 120.400 0.181 0.000 2.229 60 D HA 0.172 4.812 4.640 0.001 0.000 0.249 60 D C -0.197 176.168 176.300 0.108 0.000 1.027 60 D CA -0.118 53.951 54.000 0.115 0.000 0.923 60 D CB 1.261 42.105 40.800 0.072 0.000 1.174 60 D HN 0.477 nan 8.370 nan 0.000 0.443 61 Q N 0.315 120.161 119.800 0.077 0.000 2.470 61 Q HA -0.156 4.185 4.340 0.001 0.000 0.294 61 Q C -0.701 175.335 176.000 0.060 0.000 1.356 61 Q CA 0.608 56.446 55.803 0.059 0.000 0.805 61 Q CB -1.129 27.640 28.738 0.052 0.000 1.157 61 Q HN 0.444 nan 8.270 nan 0.000 0.431 62 I N 1.580 122.187 120.570 0.061 0.000 2.315 62 I HA 0.283 4.454 4.170 0.001 0.000 0.291 62 I C -1.877 174.255 176.117 0.025 0.000 1.006 62 I CA -2.248 59.078 61.300 0.043 0.000 1.265 62 I CB 1.092 39.115 38.000 0.039 0.000 1.387 62 I HN -0.139 nan 8.210 nan 0.000 0.475 63 P HA 0.373 nan 4.420 nan 0.000 0.276 63 P C -0.516 176.787 177.300 0.005 0.000 1.235 63 P CA -0.085 63.022 63.100 0.012 0.000 0.772 63 P CB 1.186 32.891 31.700 0.009 0.000 0.871 64 I N 1.153 121.729 120.570 0.010 0.000 2.607 64 I HA 0.313 4.484 4.170 0.001 0.000 0.290 64 I C -0.895 175.233 176.117 0.017 0.000 1.129 64 I CA -0.945 60.359 61.300 0.007 0.000 1.042 64 I CB 2.169 40.172 38.000 0.005 0.000 1.242 64 I HN 0.222 nan 8.210 nan 0.000 0.421 65 E N 8.006 128.216 120.200 0.015 0.000 2.113 65 E HA 0.469 4.820 4.350 0.001 0.000 0.273 65 E C -1.448 175.173 176.600 0.035 0.000 0.924 65 E CA -0.644 55.772 56.400 0.027 0.000 0.764 65 E CB 1.251 30.960 29.700 0.015 0.000 1.104 65 E HN 0.554 nan 8.360 nan 0.000 0.406 66 I N 4.894 125.500 120.570 0.061 0.000 2.359 66 I HA 0.167 4.338 4.170 0.001 0.000 0.284 66 I C -0.003 176.167 176.117 0.089 0.000 1.018 66 I CA -0.662 60.670 61.300 0.055 0.000 1.173 66 I CB 1.286 39.308 38.000 0.037 0.000 1.326 66 I HN 0.755 nan 8.210 nan 0.000 0.462 67 C N 5.594 124.935 119.300 0.069 0.000 4.365 67 C HA -0.188 4.273 4.460 0.001 0.000 0.299 67 C C 1.640 176.722 174.990 0.153 0.000 1.409 67 C CA 0.765 59.837 59.018 0.089 0.000 2.007 67 C CB -2.194 25.588 27.740 0.070 0.000 1.264 67 C HN 1.306 nan 8.230 nan 0.000 0.777 68 G N -0.945 107.913 108.800 0.096 0.000 2.225 68 G HA2 -0.228 3.733 3.960 0.001 0.000 0.254 68 G HA3 -0.228 3.733 3.960 0.001 0.000 0.254 68 G C -0.067 174.812 174.900 -0.034 0.000 0.988 68 G CA 0.586 45.706 45.100 0.034 0.000 0.625 68 G HN 0.956 nan 8.290 nan 0.000 0.527 69 H N 1.111 120.181 119.070 0.001 0.000 2.517 69 H HA 0.359 4.916 4.556 0.001 0.000 0.317 69 H C 0.132 175.460 175.328 0.001 0.000 1.080 69 H CA -0.344 55.705 56.048 0.001 0.000 1.301 69 H CB 0.985 30.748 29.762 0.002 0.000 1.425 69 H HN 0.195 nan 8.280 nan 0.000 0.471 70 K N 2.046 122.483 120.400 0.063 0.000 2.276 70 K HA 0.483 4.804 4.320 0.001 0.000 0.283 70 K C -0.392 176.239 176.600 0.051 0.000 1.044 70 K CA -0.381 55.931 56.287 0.041 0.000 0.944 70 K CB 1.122 33.630 32.500 0.012 0.000 1.012 70 K HN 0.567 nan 8.250 nan 0.000 0.472 71 A N 3.681 126.525 122.820 0.041 0.000 2.423 71 A HA 0.752 5.072 4.320 0.001 0.000 0.304 71 A C -0.857 176.743 177.584 0.026 0.000 1.104 71 A CA -0.866 51.191 52.037 0.034 0.000 0.757 71 A CB 0.851 19.870 19.000 0.032 0.000 1.313 71 A HN 0.705 nan 8.150 nan 0.000 0.423 72 I N 1.212 121.798 120.570 0.025 0.000 2.497 72 I HA 0.631 4.802 4.170 0.001 0.000 0.284 72 I C 0.377 176.512 176.117 0.029 0.000 1.060 72 I CA -0.118 61.198 61.300 0.026 0.000 1.071 72 I CB 1.983 39.998 38.000 0.024 0.000 1.216 72 I HN 0.914 nan 8.210 nan 0.000 0.442 73 G N 3.066 111.886 108.800 0.034 0.000 2.554 73 G HA2 0.422 4.383 3.960 0.001 0.000 0.306 73 G HA3 0.422 4.383 3.960 0.001 0.000 0.306 73 G C -1.318 173.613 174.900 0.051 0.000 1.320 73 G CA -0.465 44.658 45.100 0.038 0.000 0.800 73 G HN 0.256 nan 8.290 nan 0.000 0.481 74 T N 0.465 115.050 114.554 0.051 0.000 2.794 74 T HA 0.505 4.856 4.350 0.001 0.000 0.296 74 T C -0.263 174.480 174.700 0.070 0.000 0.949 74 T CA 0.025 62.166 62.100 0.070 0.000 1.101 74 T CB 1.225 70.127 68.868 0.057 0.000 0.905 74 T HN 0.448 nan 8.240 nan 0.000 0.516 75 V N 5.532 125.509 119.914 0.105 0.000 2.487 75 V HA 0.415 4.536 4.120 0.001 0.000 0.298 75 V C -0.176 176.004 176.094 0.144 0.000 1.028 75 V CA -0.869 61.486 62.300 0.093 0.000 0.860 75 V CB 1.566 33.425 31.823 0.059 0.000 0.991 75 V HN 0.723 nan 8.190 nan 0.000 0.427 76 L N 5.425 126.704 121.223 0.092 0.000 2.289 76 L HA 0.622 4.963 4.340 0.001 0.000 0.285 76 L C -0.520 176.393 176.870 0.072 0.000 1.049 76 L CA -0.680 54.215 54.840 0.091 0.000 0.804 76 L CB 1.631 43.717 42.059 0.045 0.000 1.195 76 L HN 0.322 nan 8.230 nan 0.000 0.428 77 V N 2.449 122.418 119.914 0.092 0.000 2.384 77 V HA 0.919 5.040 4.120 0.001 0.000 0.287 77 V C 0.422 176.509 176.094 -0.011 0.000 1.020 77 V CA -0.199 62.121 62.300 0.033 0.000 0.850 77 V CB 1.195 33.046 31.823 0.045 0.000 0.987 77 V HN 1.007 nan 8.190 nan 0.000 0.436 78 G N 5.349 114.135 108.800 -0.023 0.000 2.340 78 G HA2 0.462 4.423 3.960 0.001 0.000 0.299 78 G HA3 0.462 4.423 3.960 0.001 0.000 0.299 78 G C -3.302 171.582 174.900 -0.026 0.000 1.291 78 G CA -0.673 44.409 45.100 -0.031 0.000 0.841 78 G HN 0.407 nan 8.290 nan 0.000 0.500 79 P HA 0.255 nan 4.420 nan 0.000 0.263 79 P C -0.266 177.023 177.300 -0.018 0.000 1.601 79 P CA 0.496 63.585 63.100 -0.018 0.000 1.161 79 P CB 0.525 32.218 31.700 -0.012 0.000 1.730 80 T N 3.234 117.776 114.554 -0.020 0.000 2.888 80 T HA 0.476 4.827 4.350 0.001 0.000 0.284 80 T C -1.503 173.186 174.700 -0.018 0.000 1.017 80 T CA -2.245 59.843 62.100 -0.021 0.000 1.022 80 T CB 0.964 69.819 68.868 -0.022 0.000 1.013 80 T HN -0.020 nan 8.240 nan 0.000 0.465 81 P HA 0.109 nan 4.420 nan 0.000 0.219 81 P C -0.055 177.235 177.300 -0.015 0.000 1.146 81 P CA 0.481 63.572 63.100 -0.015 0.000 0.808 81 P CB 0.190 31.881 31.700 -0.015 0.000 0.779 82 V N -1.314 118.590 119.914 -0.017 0.000 3.147 82 V HA 0.303 4.424 4.120 0.001 0.000 0.299 82 V C -1.546 174.537 176.094 -0.018 0.000 1.302 82 V CA -1.145 61.146 62.300 -0.016 0.000 1.015 82 V CB 2.188 34.002 31.823 -0.015 0.000 1.086 82 V HN -0.239 nan 8.190 nan 0.000 0.437 83 N N 3.963 122.653 118.700 -0.017 0.000 2.483 83 N HA 0.408 5.149 4.740 0.001 0.000 0.264 83 N C -0.727 174.773 175.510 -0.016 0.000 1.197 83 N CA 0.456 53.495 53.050 -0.018 0.000 0.927 83 N CB 0.827 39.304 38.487 -0.018 0.000 1.065 83 N HN 0.592 nan 8.380 nan 0.000 0.461 84 I N 3.463 124.023 120.570 -0.016 0.000 2.439 84 I HA 0.243 4.414 4.170 0.001 0.000 0.285 84 I C -0.330 175.779 176.117 -0.013 0.000 1.021 84 I CA -0.676 60.614 61.300 -0.017 0.000 1.091 84 I CB 1.533 39.521 38.000 -0.020 0.000 1.242 84 I HN 0.174 nan 8.210 nan 0.000 0.439 85 I N 5.896 126.458 120.570 -0.013 0.000 2.301 85 I HA 0.331 4.502 4.170 0.001 0.000 0.292 85 I C 0.930 177.040 176.117 -0.012 0.000 1.046 85 I CA 0.115 61.409 61.300 -0.010 0.000 1.282 85 I CB 0.352 38.346 38.000 -0.010 0.000 1.409 85 I HN 0.576 nan 8.210 nan 0.000 0.484 86 G N 5.763 114.557 108.800 -0.010 0.000 2.557 86 G HA2 0.379 4.340 3.960 0.001 0.000 0.302 86 G HA3 0.379 4.340 3.960 0.001 0.000 0.302 86 G C 0.880 175.775 174.900 -0.008 0.000 1.311 86 G CA -0.546 44.548 45.100 -0.011 0.000 1.030 86 G HN 0.555 nan 8.290 nan 0.000 0.509 87 R N 0.087 120.582 120.500 -0.008 0.000 2.120 87 R HA -0.133 4.207 4.340 0.001 0.000 0.234 87 R C 2.439 178.738 176.300 -0.002 0.000 1.123 87 R CA 1.412 57.508 56.100 -0.006 0.000 0.975 87 R CB -0.159 30.137 30.300 -0.006 0.000 0.866 87 R HN 0.708 nan 8.270 nan 0.000 0.446 88 N N 1.256 119.957 118.700 0.002 0.000 2.205 88 N HA -0.202 4.539 4.740 0.001 0.000 0.186 88 N C 1.526 177.041 175.510 0.009 0.000 1.015 88 N CA 1.538 54.592 53.050 0.007 0.000 0.862 88 N CB -0.283 38.210 38.487 0.011 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.253 120.973 121.223 0.006 0.000 2.357 89 L HA 0.210 4.550 4.340 0.001 0.000 0.211 89 L C 2.473 179.344 176.870 0.001 0.000 1.075 89 L CA 0.025 54.870 54.840 0.008 0.000 0.830 89 L CB -0.180 41.885 42.059 0.009 0.000 0.996 89 L HN 0.004 nan 8.230 nan 0.000 0.467 90 L N 0.309 121.528 121.223 -0.006 0.000 2.079 90 L HA -0.193 4.148 4.340 0.001 0.000 0.210 90 L C 2.836 179.696 176.870 -0.017 0.000 1.081 90 L CA 1.998 56.828 54.840 -0.017 0.000 0.752 90 L CB -0.945 41.102 42.059 -0.019 0.000 0.896 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.527 111.023 114.554 -0.007 0.000 2.821 91 T HA -0.225 4.126 4.350 0.001 0.000 0.267 91 T C 1.776 176.478 174.700 0.003 0.000 1.046 91 T CA 0.935 63.033 62.100 -0.004 0.000 1.139 91 T CB -0.295 68.573 68.868 0.000 0.000 0.871 91 T HN 0.356 nan 8.240 nan 0.000 0.454 92 Q N 0.994 120.799 119.800 0.009 0.000 2.124 92 Q HA 0.007 4.348 4.340 0.001 0.000 0.202 92 Q C 2.352 178.370 176.000 0.030 0.000 0.977 92 Q CA 1.576 57.391 55.803 0.020 0.000 0.850 92 Q CB -0.457 28.295 28.738 0.024 0.000 0.901 92 Q HN 0.858 nan 8.270 nan 0.000 0.429 93 I N -4.137 116.443 120.570 0.016 0.000 3.812 93 I HA 0.341 4.512 4.170 0.001 0.000 0.320 93 I C 0.811 176.907 176.117 -0.036 0.000 1.276 93 I CA 0.554 61.865 61.300 0.017 0.000 1.164 93 I CB 0.016 38.001 38.000 -0.025 0.000 1.009 93 I HN 0.160 nan 8.210 nan 0.000 0.431 94 G N 1.290 110.078 108.800 -0.020 0.000 2.137 94 G HA2 -0.292 3.669 3.960 0.001 0.000 0.237 94 G HA3 -0.292 3.669 3.960 0.001 0.000 0.237 94 G C 0.208 175.079 174.900 -0.050 0.000 1.002 94 G CA 0.025 45.111 45.100 -0.023 0.000 0.702 94 G HN 0.575 nan 8.290 nan 0.000 0.515 95 C N 2.216 121.482 119.300 -0.058 0.000 2.585 95 C HA 0.790 5.250 4.460 0.001 0.000 0.406 95 C C 1.201 176.171 174.990 -0.034 0.000 1.312 95 C CA 0.817 59.799 59.018 -0.060 0.000 1.924 95 C CB -0.453 27.249 27.740 -0.063 0.000 2.578 95 C HN 1.048 nan 8.230 nan 0.000 0.580 96 T N 4.538 119.075 114.554 -0.029 0.000 2.901 96 T HA 0.640 4.991 4.350 0.001 0.000 0.293 96 T C -0.807 173.889 174.700 -0.006 0.000 1.084 96 T CA -0.814 61.276 62.100 -0.017 0.000 1.008 96 T CB 1.021 69.877 68.868 -0.020 0.000 1.170 96 T HN 0.595 nan 8.240 nan 0.000 0.509 97 L N 1.870 123.100 121.223 0.011 0.000 2.322 97 L HA 0.586 4.926 4.340 0.001 0.000 0.279 97 L C 0.022 176.918 176.870 0.043 0.000 1.036 97 L CA -0.863 54.005 54.840 0.046 0.000 0.807 97 L CB 1.102 43.212 42.059 0.084 0.000 1.226 97 L HN 0.703 nan 8.230 nan 0.000 0.433 98 N N 3.249 121.993 118.700 0.074 0.000 2.287 98 N HA 0.612 5.353 4.740 0.001 0.000 0.289 98 N C -1.310 174.285 175.510 0.141 0.000 1.066 98 N CA -0.366 52.687 53.050 0.005 0.000 0.841 98 N CB 2.792 41.267 38.487 -0.019 0.000 1.599 98 N HN 0.382 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574