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 1efi_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.287 nan 4.420 nan 0.000 0.268 2 P C 0.168 177.473 177.300 0.007 0.000 1.208 2 P CA -0.089 63.017 63.100 0.011 0.000 0.777 2 P CB 0.522 32.235 31.700 0.022 0.000 0.875 3 Q N -0.338 119.463 119.800 0.003 0.000 2.392 3 Q HA 0.088 4.428 4.340 -0.000 0.000 0.219 3 Q C 0.736 176.735 176.000 -0.002 0.000 0.895 3 Q CA 0.917 56.720 55.803 0.000 0.000 0.929 3 Q CB 0.299 29.036 28.738 -0.002 0.000 1.077 3 Q HN 0.733 nan 8.270 nan 0.000 0.532 4 T N -3.629 110.923 114.554 -0.003 0.000 2.838 4 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 4 T C 0.847 175.541 174.700 -0.010 0.000 1.113 4 T CA -0.772 61.323 62.100 -0.008 0.000 1.008 4 T CB 0.923 69.784 68.868 -0.012 0.000 1.259 4 T HN -0.024 nan 8.240 nan 0.000 0.520 5 I N 0.427 120.986 120.570 -0.019 0.000 2.394 5 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 5 I C 2.167 178.267 176.117 -0.029 0.000 1.136 5 I CA 1.459 62.741 61.300 -0.029 0.000 1.425 5 I CB -0.218 37.755 38.000 -0.046 0.000 1.079 5 I HN 0.847 nan 8.210 nan 0.000 0.425 6 T N 0.710 115.248 114.554 -0.026 0.000 2.737 6 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 6 T C 1.636 176.329 174.700 -0.012 0.000 1.038 6 T CA 1.617 63.702 62.100 -0.025 0.000 1.144 6 T CB -0.218 68.634 68.868 -0.026 0.000 0.866 6 T HN 0.476 nan 8.240 nan 0.000 0.434 7 E N 0.813 121.008 120.200 -0.007 0.000 2.051 7 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 7 E C 2.268 178.877 176.600 0.016 0.000 0.991 7 E CA 0.832 57.232 56.400 -0.001 0.000 0.799 7 E CB -0.335 29.364 29.700 -0.002 0.000 0.748 7 E HN 0.356 nan 8.360 nan 0.000 0.449 8 L N 0.739 121.979 121.223 0.028 0.000 2.012 8 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 8 L C 2.621 179.573 176.870 0.137 0.000 1.073 8 L CA 1.343 56.230 54.840 0.078 0.000 0.748 8 L CB -0.298 41.797 42.059 0.059 0.000 0.891 8 L HN 0.262 nan 8.230 nan 0.000 0.431 9 c N -0.228 118.406 118.600 0.055 0.000 2.411 9 c HA -0.154 4.416 4.570 -0.000 0.000 0.279 9 c C 3.294 177.442 174.090 0.097 0.000 1.288 9 c CA 1.269 57.624 56.329 0.043 0.000 1.764 9 c CB -1.014 41.469 42.510 -0.046 0.000 1.974 9 c HN 0.824 nan 8.230 nan 0.000 0.498 10 S N -0.013 115.717 115.700 0.049 0.000 2.507 10 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 10 S C 1.365 175.967 174.600 0.003 0.000 0.988 10 S CA 1.312 59.526 58.200 0.024 0.000 0.944 10 S CB -0.670 62.530 63.200 -0.000 0.000 0.762 10 S HN 0.794 nan 8.310 nan 0.000 0.526 11 E N -0.320 119.865 120.200 -0.025 0.000 2.427 11 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 11 E C -0.570 175.816 176.600 -0.357 0.000 1.028 11 E CA 0.354 56.624 56.400 -0.216 0.000 0.864 11 E CB 0.029 29.518 29.700 -0.351 0.000 0.813 11 E HN 0.677 nan 8.360 nan 0.000 0.514 12 Y N 0.165 120.479 120.300 0.022 0.000 2.457 12 Y HA 0.331 4.882 4.550 0.000 0.000 0.333 12 Y C 0.536 176.482 175.900 0.077 0.000 1.119 12 Y CA -1.127 57.016 58.100 0.071 0.000 1.143 12 Y CB 0.983 39.495 38.460 0.087 0.000 1.230 12 Y HN -0.224 nan 8.280 nan 0.000 0.469 13 R N 0.970 121.641 120.500 0.285 0.000 2.528 13 R HA 0.228 4.568 4.340 -0.000 0.000 0.271 13 R C -0.340 176.120 176.300 0.267 0.000 1.056 13 R CA -0.033 56.190 56.100 0.205 0.000 1.117 13 R CB 0.128 30.524 30.300 0.159 0.000 1.085 13 R HN 0.985 nan 8.270 nan 0.000 0.530 14 N N -0.003 118.814 118.700 0.195 0.000 2.735 14 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 14 N C -1.179 174.467 175.510 0.226 0.000 1.083 14 N CA 1.167 54.347 53.050 0.217 0.000 0.703 14 N CB -1.067 37.577 38.487 0.261 0.000 1.005 14 N HN 0.797 nan 8.380 nan 0.000 0.550 15 T N -2.490 112.134 114.554 0.117 0.000 2.916 15 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 15 T C -0.694 174.010 174.700 0.005 0.000 1.064 15 T CA -0.866 61.228 62.100 -0.009 0.000 1.011 15 T CB 2.900 71.667 68.868 -0.169 0.000 1.152 15 T HN 0.314 nan 8.240 nan 0.000 0.510 16 Q N 0.494 120.286 119.800 -0.015 0.000 2.527 16 Q HA 0.495 4.835 4.340 -0.000 0.000 0.280 16 Q C -1.823 174.150 176.000 -0.045 0.000 0.977 16 Q CA -1.167 54.614 55.803 -0.036 0.000 0.837 16 Q CB 1.393 30.099 28.738 -0.052 0.000 1.454 16 Q HN 0.588 nan 8.270 nan 0.000 0.387 17 I N 2.356 122.869 120.570 -0.096 0.000 2.365 17 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 17 I C -0.854 175.171 176.117 -0.152 0.000 1.004 17 I CA -0.420 60.828 61.300 -0.085 0.000 1.311 17 I CB 0.350 38.299 38.000 -0.084 0.000 1.401 17 I HN 0.652 nan 8.210 nan 0.000 0.491 18 Y N 3.669 123.917 120.300 -0.085 0.000 2.328 18 Y HA 0.240 4.790 4.550 0.000 0.000 0.337 18 Y C 0.673 176.504 175.900 -0.115 0.000 0.966 18 Y CA -0.400 57.665 58.100 -0.059 0.000 1.136 18 Y CB 1.725 40.178 38.460 -0.012 0.000 1.170 18 Y HN 0.408 nan 8.280 nan 0.000 0.470 19 T N 5.792 120.353 114.554 0.011 0.000 2.723 19 T HA 0.218 4.568 4.350 -0.000 0.000 0.297 19 T C 1.155 175.826 174.700 -0.049 0.000 0.925 19 T CA -0.190 61.890 62.100 -0.034 0.000 1.030 19 T CB 0.295 69.140 68.868 -0.038 0.000 0.905 19 T HN 0.471 nan 8.240 nan 0.000 0.502 20 I N 2.724 123.217 120.570 -0.128 0.000 2.499 20 I HA 0.076 4.246 4.170 -0.000 0.000 0.243 20 I C 1.599 177.631 176.117 -0.142 0.000 1.085 20 I CA 0.677 61.828 61.300 -0.248 0.000 1.422 20 I CB -1.135 36.568 38.000 -0.495 0.000 1.165 20 I HN 0.831 nan 8.210 nan 0.000 0.440 21 N N 2.229 120.875 118.700 -0.090 0.000 2.725 21 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 21 N C -0.714 174.794 175.510 -0.003 0.000 1.031 21 N CA 0.510 53.541 53.050 -0.033 0.000 0.720 21 N CB -0.474 37.999 38.487 -0.023 0.000 0.930 21 N HN 0.501 nan 8.380 nan 0.000 0.543 22 D N -0.217 120.196 120.400 0.021 0.000 2.648 22 D HA 0.227 4.867 4.640 -0.000 0.000 0.244 22 D C -1.049 175.389 176.300 0.229 0.000 1.244 22 D CA -0.606 53.460 54.000 0.110 0.000 0.772 22 D CB 1.140 42.018 40.800 0.130 0.000 1.379 22 D HN 0.337 nan 8.370 nan 0.000 0.428 23 K N 1.272 121.800 120.400 0.214 0.000 2.107 23 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 23 K C 0.128 176.905 176.600 0.296 0.000 1.012 23 K CA -0.658 55.757 56.287 0.213 0.000 0.920 23 K CB 0.853 33.405 32.500 0.086 0.000 1.033 23 K HN 0.391 nan 8.250 nan 0.000 0.478 24 I N 2.452 123.126 120.570 0.173 0.000 2.648 24 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 24 I C 1.242 177.390 176.117 0.051 0.000 1.153 24 I CA -0.285 60.961 61.300 -0.089 0.000 1.426 24 I CB 0.702 38.727 38.000 0.041 0.000 1.381 24 I HN 0.670 nan 8.210 nan 0.000 0.571 25 L N 5.265 126.446 121.223 -0.069 0.000 2.102 25 L HA 0.169 4.509 4.340 -0.000 0.000 0.202 25 L C 0.680 177.617 176.870 0.111 0.000 1.076 25 L CA 1.605 56.480 54.840 0.058 0.000 0.761 25 L CB 0.150 42.228 42.059 0.031 0.000 0.921 25 L HN 0.565 nan 8.230 nan 0.000 0.444 26 S N -1.675 114.006 115.700 -0.031 0.000 2.536 26 S HA 0.431 4.901 4.470 -0.000 0.000 0.287 26 S C -1.742 172.720 174.600 -0.231 0.000 1.101 26 S CA -0.332 57.804 58.200 -0.107 0.000 0.950 26 S CB 1.633 64.775 63.200 -0.098 0.000 1.056 26 S HN 0.171 nan 8.310 nan 0.000 0.481 27 Y N 1.554 121.505 120.300 -0.582 0.000 2.350 27 Y HA 0.639 5.190 4.550 0.001 0.000 0.338 27 Y C -0.796 174.895 175.900 -0.348 0.000 0.961 27 Y CA -0.180 57.598 58.100 -0.538 0.000 1.100 27 Y CB 1.487 39.393 38.460 -0.923 0.000 1.179 27 Y HN 0.573 nan 8.280 nan 0.000 0.454 28 T N 6.452 120.550 114.554 -0.759 0.000 2.848 28 T HA 0.312 4.662 4.350 -0.000 0.000 0.285 28 T C -1.553 172.726 174.700 -0.701 0.000 0.995 28 T CA -0.807 60.965 62.100 -0.547 0.000 0.970 28 T CB 1.427 70.117 68.868 -0.298 0.000 0.976 28 T HN 0.694 nan 8.240 nan 0.000 0.441 29 E N 1.763 121.688 120.200 -0.458 0.000 2.246 29 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 29 E C -1.326 175.192 176.600 -0.137 0.000 0.880 29 E CA -0.552 55.668 56.400 -0.301 0.000 0.762 29 E CB 1.489 31.095 29.700 -0.157 0.000 1.180 29 E HN 0.523 nan 8.360 nan 0.000 0.416 30 S N 4.168 119.804 115.700 -0.106 0.000 2.500 30 S HA 0.398 4.868 4.470 -0.000 0.000 0.301 30 S C 0.233 174.809 174.600 -0.039 0.000 1.092 30 S CA -0.667 57.495 58.200 -0.065 0.000 1.030 30 S CB 0.896 64.057 63.200 -0.066 0.000 1.031 30 S HN 0.672 nan 8.310 nan 0.000 0.483 31 M N 3.524 123.108 119.600 -0.026 0.000 2.405 31 M HA 0.587 5.067 4.480 -0.000 0.000 0.292 31 M C 0.339 176.630 176.300 -0.015 0.000 1.111 31 M CA -0.581 54.710 55.300 -0.015 0.000 0.979 31 M CB 0.315 32.910 32.600 -0.007 0.000 1.426 31 M HN 0.470 nan 8.290 nan 0.000 0.509 32 A N 1.672 124.480 122.820 -0.019 0.000 2.440 32 A HA 0.619 4.939 4.320 -0.000 0.000 0.251 32 A C 0.855 178.431 177.584 -0.015 0.000 1.089 32 A CA -0.012 52.015 52.037 -0.017 0.000 0.779 32 A CB -0.204 18.784 19.000 -0.020 0.000 1.022 32 A HN 0.609 nan 8.150 nan 0.000 0.492 33 G N 0.677 109.470 108.800 -0.011 0.000 2.224 33 G HA2 0.327 4.287 3.960 -0.000 0.000 0.239 33 G HA3 0.327 4.287 3.960 -0.000 0.000 0.239 33 G C 0.508 175.402 174.900 -0.010 0.000 1.240 33 G CA 0.459 45.554 45.100 -0.009 0.000 0.896 33 G HN 1.046 nan 8.290 nan 0.000 0.496 34 K N -0.408 119.987 120.400 -0.008 0.000 3.529 34 K HA -0.163 4.157 4.320 -0.000 0.000 0.313 34 K C 1.152 177.746 176.600 -0.010 0.000 1.316 34 K CA 1.679 57.962 56.287 -0.007 0.000 0.988 34 K CB -0.730 31.765 32.500 -0.008 0.000 1.252 34 K HN 0.486 nan 8.250 nan 0.000 0.438 35 R N 0.491 120.983 120.500 -0.014 0.000 2.698 35 R HA 0.137 4.477 4.340 -0.000 0.000 0.422 35 R C -0.936 175.349 176.300 -0.024 0.000 1.073 35 R CA -0.252 55.837 56.100 -0.020 0.000 1.054 35 R CB 0.501 30.786 30.300 -0.025 0.000 1.373 35 R HN 0.188 nan 8.270 nan 0.000 0.593 36 E N 2.537 122.727 120.200 -0.018 0.000 1.858 36 E HA 0.144 4.494 4.350 -0.000 0.000 0.267 36 E C 0.614 177.200 176.600 -0.023 0.000 1.215 36 E CA 0.248 56.637 56.400 -0.019 0.000 0.952 36 E CB 0.193 29.886 29.700 -0.012 0.000 1.058 36 E HN 0.280 nan 8.360 nan 0.000 0.407 37 M N -1.270 118.307 119.600 -0.039 0.000 2.880 37 M HA 0.646 5.126 4.480 -0.000 0.000 0.269 37 M C -1.433 174.813 176.300 -0.091 0.000 1.248 37 M CA -1.199 54.074 55.300 -0.045 0.000 0.821 37 M CB 1.518 34.097 32.600 -0.035 0.000 1.650 37 M HN -0.058 nan 8.290 nan 0.000 0.479 38 V N 1.627 121.482 119.914 -0.098 0.000 2.656 38 V HA 0.639 4.759 4.120 -0.000 0.000 0.307 38 V C -0.935 175.062 176.094 -0.163 0.000 1.051 38 V CA -0.497 61.683 62.300 -0.200 0.000 0.893 38 V CB 2.166 33.895 31.823 -0.157 0.000 0.999 38 V HN 0.720 nan 8.190 nan 0.000 0.426 39 I N 5.816 126.237 120.570 -0.249 0.000 2.436 39 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 39 I C -0.468 175.532 176.117 -0.194 0.000 1.010 39 I CA -0.532 60.671 61.300 -0.161 0.000 1.098 39 I CB 1.803 39.713 38.000 -0.151 0.000 1.266 39 I HN 0.590 nan 8.210 nan 0.000 0.434 40 I N 2.675 123.190 120.570 -0.091 0.000 2.646 40 I HA 0.827 4.997 4.170 -0.000 0.000 0.299 40 I C -0.274 175.745 176.117 -0.165 0.000 1.036 40 I CA -0.330 60.886 61.300 -0.139 0.000 1.074 40 I CB 2.305 40.248 38.000 -0.095 0.000 1.258 40 I HN 0.572 nan 8.210 nan 0.000 0.430 41 T N 0.861 115.237 114.554 -0.296 0.000 2.906 41 T HA 0.736 5.086 4.350 -0.000 0.000 0.295 41 T C -0.966 173.472 174.700 -0.437 0.000 1.075 41 T CA -0.557 61.404 62.100 -0.231 0.000 1.005 41 T CB 1.779 70.576 68.868 -0.118 0.000 1.136 41 T HN 0.483 nan 8.240 nan 0.000 0.498 42 F N 0.412 120.403 119.950 0.067 0.000 2.593 42 F HA 0.492 5.020 4.527 0.001 0.000 0.320 42 F C 1.349 177.181 175.800 0.053 0.000 1.060 42 F CA -1.443 56.609 58.000 0.087 0.000 0.940 42 F CB 2.283 41.357 39.000 0.124 0.000 1.268 42 F HN 0.735 nan 8.300 nan 0.000 0.475 43 K N -1.309 119.242 120.400 0.252 0.000 2.442 43 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 43 K C 1.456 178.132 176.600 0.128 0.000 1.044 43 K CA 1.489 57.864 56.287 0.146 0.000 0.948 43 K CB -0.518 32.053 32.500 0.117 0.000 0.762 43 K HN 0.514 nan 8.250 nan 0.000 0.472 44 S N -0.178 115.620 115.700 0.164 0.000 2.447 44 S HA 0.052 4.522 4.470 -0.000 0.000 0.233 44 S C 1.751 176.403 174.600 0.086 0.000 1.006 44 S CA 0.497 58.764 58.200 0.112 0.000 0.957 44 S CB -0.540 62.727 63.200 0.112 0.000 0.773 44 S HN 0.680 nan 8.310 nan 0.000 0.507 45 G N 0.155 109.011 108.800 0.093 0.000 2.184 45 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.206 45 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.206 45 G C -0.309 174.584 174.900 -0.013 0.000 0.995 45 G CA -0.100 45.022 45.100 0.036 0.000 0.651 45 G HN 0.477 nan 8.290 nan 0.000 0.511 46 E N 1.236 121.439 120.200 0.004 0.000 2.313 46 E HA 0.533 4.883 4.350 -0.000 0.000 0.276 46 E C -0.209 176.213 176.600 -0.296 0.000 1.031 46 E CA 0.228 56.495 56.400 -0.221 0.000 0.857 46 E CB 1.363 30.914 29.700 -0.247 0.000 1.040 46 E HN 0.164 nan 8.360 nan 0.000 0.408 47 T N 3.184 117.394 114.554 -0.573 0.000 2.829 47 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 47 T C -0.690 173.587 174.700 -0.706 0.000 0.999 47 T CA -0.449 61.392 62.100 -0.431 0.000 0.983 47 T CB 0.349 69.078 68.868 -0.233 0.000 0.968 47 T HN 0.180 nan 8.240 nan 0.000 0.446 48 F N 1.525 121.475 119.950 -0.001 0.000 2.588 48 F HA 0.581 5.108 4.527 -0.001 0.000 0.314 48 F C 0.073 175.870 175.800 -0.005 0.000 1.069 48 F CA -1.099 56.902 58.000 0.002 0.000 0.931 48 F CB 2.041 41.069 39.000 0.046 0.000 1.260 48 F HN 0.471 nan 8.300 nan 0.000 0.465 49 Q N 0.062 119.993 119.800 0.218 0.000 2.433 49 Q HA 0.826 5.166 4.340 -0.000 0.000 0.279 49 Q C -2.070 174.007 176.000 0.129 0.000 1.105 49 Q CA -1.138 54.734 55.803 0.115 0.000 0.815 49 Q CB 2.581 31.361 28.738 0.069 0.000 1.403 49 Q HN 0.431 nan 8.270 nan 0.000 0.435 50 V N 2.226 122.188 119.914 0.080 0.000 2.333 50 V HA 0.196 4.316 4.120 -0.000 0.000 0.274 50 V C -0.131 176.003 176.094 0.067 0.000 1.028 50 V CA -0.509 61.841 62.300 0.084 0.000 0.851 50 V CB 0.954 32.807 31.823 0.049 0.000 1.000 50 V HN 0.776 nan 8.190 nan 0.000 0.456 51 E N 2.652 122.914 120.200 0.103 0.000 2.418 51 E HA 0.155 4.505 4.350 -0.000 0.000 0.261 51 E C -0.327 176.314 176.600 0.068 0.000 1.070 51 E CA -0.335 56.123 56.400 0.096 0.000 0.931 51 E CB 0.977 30.768 29.700 0.151 0.000 0.954 51 E HN 0.452 nan 8.360 nan 0.000 0.439 52 V N 3.999 123.949 119.914 0.060 0.000 2.655 52 V HA 0.029 4.149 4.120 -0.000 0.000 0.300 52 V C -2.001 174.149 176.094 0.094 0.000 1.044 52 V CA -1.182 61.143 62.300 0.041 0.000 1.095 52 V CB 0.377 32.216 31.823 0.026 0.000 0.952 52 V HN 0.601 nan 8.190 nan 0.000 0.485 53 P HA 0.275 nan 4.420 nan 0.000 0.264 53 P C 0.146 177.558 177.300 0.186 0.000 1.193 53 P CA 0.602 63.754 63.100 0.087 0.000 0.763 53 P CB 0.565 32.260 31.700 -0.009 0.000 0.810 54 G N 0.408 109.421 108.800 0.356 0.000 2.949 54 G HA2 0.374 4.334 3.960 -0.000 0.000 0.285 54 G HA3 0.374 4.334 3.960 -0.000 0.000 0.285 54 G C 0.751 175.664 174.900 0.023 0.000 1.395 54 G CA -0.338 44.812 45.100 0.084 0.000 0.901 54 G HN 0.344 nan 8.290 nan 0.000 0.519 55 S N -0.559 115.115 115.700 -0.043 0.000 2.507 55 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 55 S C 1.878 176.417 174.600 -0.103 0.000 0.988 55 S CA 1.667 59.838 58.200 -0.048 0.000 0.944 55 S CB -0.127 63.048 63.200 -0.042 0.000 0.762 55 S HN 0.694 nan 8.310 nan 0.000 0.526 56 Q N 1.291 120.953 119.800 -0.230 0.000 2.297 56 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 56 Q C -0.270 175.557 176.000 -0.289 0.000 0.962 56 Q CA 0.855 56.476 55.803 -0.302 0.000 0.879 56 Q CB -0.883 27.589 28.738 -0.444 0.000 0.947 56 Q HN 0.771 nan 8.270 nan 0.000 0.462 57 H N 1.656 120.676 119.070 -0.084 0.000 2.610 57 H HA 0.377 4.934 4.556 0.001 0.000 0.336 57 H C 0.415 175.728 175.328 -0.025 0.000 1.087 57 H CA -0.507 55.505 56.048 -0.060 0.000 1.405 57 H CB 0.911 30.642 29.762 -0.050 0.000 1.460 57 H HN 0.292 nan 8.280 nan 0.000 0.538 58 I N -0.929 119.717 120.570 0.127 0.000 2.970 58 I HA 0.186 4.355 4.170 -0.000 0.000 0.310 58 I C 0.425 176.585 176.117 0.071 0.000 1.010 58 I CA -0.820 60.527 61.300 0.079 0.000 1.228 58 I CB 1.086 39.129 38.000 0.071 0.000 1.433 58 I HN 0.456 nan 8.210 nan 0.000 0.573 59 D N 1.621 122.050 120.400 0.049 0.000 2.149 59 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 59 D C 2.282 178.602 176.300 0.033 0.000 0.990 59 D CA 2.045 56.066 54.000 0.036 0.000 0.839 59 D CB -0.225 40.591 40.800 0.028 0.000 0.948 59 D HN 0.793 nan 8.370 nan 0.000 0.460 60 S N 0.071 115.795 115.700 0.041 0.000 2.469 60 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 60 S C 1.750 176.372 174.600 0.038 0.000 0.998 60 S CA 0.673 58.897 58.200 0.040 0.000 0.957 60 S CB -0.278 62.952 63.200 0.050 0.000 0.764 60 S HN 0.305 nan 8.310 nan 0.000 0.514 61 Q N 0.745 120.570 119.800 0.042 0.000 2.389 61 Q HA 0.113 4.453 4.340 -0.000 0.000 0.204 61 Q C 1.932 177.910 176.000 -0.037 0.000 0.944 61 Q CA 0.440 56.255 55.803 0.021 0.000 0.908 61 Q CB -0.027 28.740 28.738 0.047 0.000 1.002 61 Q HN 0.587 nan 8.270 nan 0.000 0.493 62 K N 1.150 121.533 120.400 -0.030 0.000 2.020 62 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 62 K C 1.859 178.438 176.600 -0.035 0.000 1.050 62 K CA 1.285 57.545 56.287 -0.046 0.000 0.929 62 K CB -0.131 32.358 32.500 -0.019 0.000 0.714 62 K HN 0.120 nan 8.250 nan 0.000 0.443 63 K N 0.367 120.759 120.400 -0.014 0.000 2.148 63 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 63 K C 2.225 178.821 176.600 -0.006 0.000 1.050 63 K CA 0.945 57.228 56.287 -0.007 0.000 0.942 63 K CB -0.081 32.421 32.500 0.003 0.000 0.724 63 K HN 0.156 nan 8.250 nan 0.000 0.446 64 A N 1.458 124.275 122.820 -0.005 0.000 1.898 64 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 64 A C 2.062 179.641 177.584 -0.008 0.000 1.181 64 A CA 1.163 53.201 52.037 0.003 0.000 0.620 64 A CB -0.506 18.505 19.000 0.018 0.000 0.819 64 A HN 0.156 nan 8.150 nan 0.000 0.442 65 I N -0.233 120.312 120.570 -0.042 0.000 2.179 65 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 65 I C 2.396 178.497 176.117 -0.026 0.000 1.088 65 I CA 1.327 62.591 61.300 -0.060 0.000 1.357 65 I CB -0.369 37.539 38.000 -0.153 0.000 1.051 65 I HN 0.285 nan 8.210 nan 0.000 0.409 66 E N 0.523 120.709 120.200 -0.023 0.000 2.110 66 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 66 E C 2.123 178.729 176.600 0.010 0.000 0.988 66 E CA 0.953 57.350 56.400 -0.004 0.000 0.804 66 E CB -0.419 29.278 29.700 -0.005 0.000 0.745 66 E HN 0.454 nan 8.360 nan 0.000 0.458 67 R N 0.181 120.686 120.500 0.008 0.000 2.081 67 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 67 R C 2.305 178.619 176.300 0.024 0.000 1.131 67 R CA 1.532 57.641 56.100 0.015 0.000 0.960 67 R CB -0.190 30.117 30.300 0.013 0.000 0.856 67 R HN 0.057 nan 8.270 nan 0.000 0.436 68 M N 1.327 120.941 119.600 0.023 0.000 2.108 68 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 68 M C 1.649 177.980 176.300 0.052 0.000 1.066 68 M CA 1.838 57.158 55.300 0.034 0.000 1.107 68 M CB -0.043 32.576 32.600 0.033 0.000 1.356 68 M HN 0.029 nan 8.290 nan 0.000 0.406 69 K N -0.330 120.102 120.400 0.052 0.000 2.097 69 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 69 K C 1.620 178.280 176.600 0.100 0.000 1.050 69 K CA 1.475 57.811 56.287 0.082 0.000 0.938 69 K CB -0.323 32.213 32.500 0.061 0.000 0.718 69 K HN 0.363 nan 8.250 nan 0.000 0.442 70 D N 0.204 120.641 120.400 0.062 0.000 2.097 70 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 70 D C 1.874 178.201 176.300 0.044 0.000 0.989 70 D CA 1.379 55.407 54.000 0.047 0.000 0.827 70 D CB -0.500 40.317 40.800 0.028 0.000 0.966 70 D HN 0.107 nan 8.370 nan 0.000 0.456 71 T N 1.200 115.781 114.554 0.045 0.000 2.720 71 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 71 T C 2.192 176.930 174.700 0.063 0.000 1.037 71 T CA 0.604 62.730 62.100 0.042 0.000 1.144 71 T CB -0.294 68.596 68.868 0.037 0.000 0.864 71 T HN 0.125 nan 8.240 nan 0.000 0.444 72 L N 0.430 121.713 121.223 0.100 0.000 2.046 72 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 72 L C 2.878 179.828 176.870 0.133 0.000 1.077 72 L CA 1.389 56.319 54.840 0.151 0.000 0.747 72 L CB -0.537 41.645 42.059 0.206 0.000 0.896 72 L HN 0.187 nan 8.230 nan 0.000 0.432 73 R N 0.428 120.970 120.500 0.069 0.000 2.070 73 R HA -0.216 4.124 4.340 -0.000 0.000 0.233 73 R C 2.318 178.543 176.300 -0.126 0.000 1.137 73 R CA 1.815 57.771 56.100 -0.239 0.000 0.945 73 R CB -0.286 29.893 30.300 -0.202 0.000 0.845 73 R HN 0.188 nan 8.270 nan 0.000 0.430 74 I N 0.884 121.428 120.570 -0.044 0.000 2.394 74 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 74 I C 1.673 177.777 176.117 -0.021 0.000 1.136 74 I CA 1.672 62.951 61.300 -0.035 0.000 1.425 74 I CB -0.265 37.723 38.000 -0.019 0.000 1.079 74 I HN 0.176 nan 8.210 nan 0.000 0.425 75 T N -0.315 114.249 114.554 0.015 0.000 2.708 75 T HA -0.240 4.109 4.350 -0.000 0.000 0.266 75 T C 1.727 176.441 174.700 0.022 0.000 1.037 75 T CA 1.998 64.116 62.100 0.030 0.000 1.146 75 T CB -0.576 68.334 68.868 0.070 0.000 0.865 75 T HN 0.483 nan 8.240 nan 0.000 0.435 76 Y N 1.906 122.167 120.300 -0.064 0.000 2.114 76 Y HA -0.083 4.465 4.550 -0.002 0.000 0.284 76 Y C 2.024 177.867 175.900 -0.095 0.000 1.143 76 Y CA 1.170 59.221 58.100 -0.081 0.000 1.135 76 Y CB -0.646 37.728 38.460 -0.143 0.000 0.980 76 Y HN 0.104 nan 8.280 nan 0.000 0.499 77 L N -0.208 120.898 121.223 -0.194 0.000 2.127 77 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 77 L C 2.259 178.988 176.870 -0.235 0.000 1.089 77 L CA 2.032 56.728 54.840 -0.240 0.000 0.757 77 L CB -0.983 41.021 42.059 -0.091 0.000 0.899 77 L HN 0.444 nan 8.230 nan 0.000 0.434 78 T N -4.620 109.835 114.554 -0.166 0.000 3.107 78 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 78 T C 0.661 175.284 174.700 -0.128 0.000 1.096 78 T CA -0.110 61.919 62.100 -0.119 0.000 1.012 78 T CB -0.004 68.823 68.868 -0.068 0.000 0.977 78 T HN 0.379 nan 8.240 nan 0.000 0.527 79 E N 0.797 120.882 120.200 -0.191 0.000 2.586 79 E HA -0.144 4.206 4.350 -0.000 0.000 0.259 79 E C -0.757 175.808 176.600 -0.058 0.000 1.107 79 E CA 0.415 56.725 56.400 -0.151 0.000 0.754 79 E CB -2.235 27.381 29.700 -0.141 0.000 1.335 79 E HN 0.526 nan 8.360 nan 0.000 0.411 80 T N 1.130 115.663 114.554 -0.035 0.000 2.901 80 T HA 0.128 4.478 4.350 -0.000 0.000 0.301 80 T C 0.490 175.214 174.700 0.039 0.000 1.012 80 T CA -0.177 61.924 62.100 0.001 0.000 1.135 80 T CB 0.935 69.805 68.868 0.004 0.000 0.936 80 T HN 0.061 nan 8.240 nan 0.000 0.539 81 K N 2.809 123.233 120.400 0.039 0.000 2.350 81 K HA 0.267 4.587 4.320 -0.000 0.000 0.279 81 K C -0.153 176.485 176.600 0.064 0.000 1.027 81 K CA -0.075 56.248 56.287 0.060 0.000 0.969 81 K CB 0.491 33.012 32.500 0.036 0.000 0.954 81 K HN 0.516 nan 8.250 nan 0.000 0.474 82 I N 2.539 123.165 120.570 0.094 0.000 2.359 82 I HA -0.013 4.157 4.170 -0.000 0.000 0.294 82 I C 0.996 177.110 176.117 -0.006 0.000 0.987 82 I CA -0.182 61.155 61.300 0.061 0.000 1.225 82 I CB 1.561 39.636 38.000 0.126 0.000 1.366 82 I HN 0.710 nan 8.210 nan 0.000 0.466 83 D N 4.949 125.335 120.400 -0.023 0.000 2.255 83 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 83 D C 0.190 176.448 176.300 -0.071 0.000 0.997 83 D CA 1.522 55.498 54.000 -0.040 0.000 0.906 83 D CB 0.526 41.309 40.800 -0.029 0.000 1.047 83 D HN 0.375 nan 8.370 nan 0.000 0.458 84 K N -0.479 119.877 120.400 -0.074 0.000 2.443 84 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 84 K C -1.061 175.463 176.600 -0.127 0.000 0.972 84 K CA -0.774 55.456 56.287 -0.094 0.000 0.833 84 K CB 2.685 35.142 32.500 -0.071 0.000 1.317 84 K HN -0.011 nan 8.250 nan 0.000 0.441 85 L N 1.294 122.420 121.223 -0.162 0.000 2.409 85 L HA 0.402 4.741 4.340 -0.000 0.000 0.272 85 L C -0.949 175.823 176.870 -0.164 0.000 0.980 85 L CA -1.005 53.696 54.840 -0.230 0.000 0.826 85 L CB 2.003 43.764 42.059 -0.496 0.000 1.268 85 L HN 0.717 nan 8.230 nan 0.000 0.407 86 c N 5.524 124.016 118.600 -0.180 0.000 2.285 86 c HA 0.754 5.324 4.570 -0.000 0.000 0.335 86 c C 0.106 174.038 174.090 -0.263 0.000 1.267 86 c CA -0.409 55.805 56.329 -0.192 0.000 1.762 86 c CB -0.031 42.340 42.510 -0.232 0.000 2.365 86 c HN 0.587 nan 8.230 nan 0.000 0.527 87 V N 4.679 124.495 119.914 -0.164 0.000 2.962 87 V HA 0.686 4.806 4.120 -0.000 0.000 0.313 87 V C -0.820 175.230 176.094 -0.073 0.000 1.099 87 V CA -0.879 61.360 62.300 -0.101 0.000 0.971 87 V CB 1.689 33.597 31.823 0.141 0.000 1.028 87 V HN 0.911 nan 8.190 nan 0.000 0.430 88 W N 3.738 125.085 121.300 0.078 0.000 2.345 88 W HA 0.328 4.987 4.660 -0.001 0.000 0.308 88 W C 0.576 177.158 176.519 0.105 0.000 1.273 88 W CA -0.055 57.331 57.345 0.070 0.000 1.243 88 W CB 1.281 30.763 29.460 0.037 0.000 1.260 88 W HN 1.029 nan 8.180 nan 0.000 0.509 89 N N 1.205 120.087 118.700 0.302 0.000 2.314 89 N HA -0.141 4.599 4.740 -0.000 0.000 0.200 89 N C 0.273 175.890 175.510 0.179 0.000 1.135 89 N CA 0.083 53.273 53.050 0.233 0.000 0.835 89 N CB -0.453 38.156 38.487 0.204 0.000 0.989 89 N HN 0.236 nan 8.380 nan 0.000 0.478 90 N N -0.533 118.279 118.700 0.186 0.000 2.279 90 N HA 0.152 4.892 4.740 -0.000 0.000 0.226 90 N C -0.637 174.922 175.510 0.081 0.000 1.126 90 N CA -0.094 53.023 53.050 0.112 0.000 0.846 90 N CB 0.386 38.926 38.487 0.089 0.000 1.050 90 N HN -0.063 nan 8.380 nan 0.000 0.502 91 K N -0.650 119.815 120.400 0.108 0.000 2.477 91 K HA 0.594 4.914 4.320 -0.000 0.000 0.255 91 K C -1.278 175.365 176.600 0.071 0.000 0.952 91 K CA -0.402 55.930 56.287 0.075 0.000 0.826 91 K CB 1.969 34.523 32.500 0.091 0.000 1.331 91 K HN -0.027 nan 8.250 nan 0.000 0.437 92 T N 3.570 118.146 114.554 0.038 0.000 2.881 92 T HA 0.478 4.828 4.350 -0.000 0.000 0.291 92 T C -2.413 172.288 174.700 0.002 0.000 0.990 92 T CA -1.271 60.839 62.100 0.015 0.000 0.976 92 T CB 1.378 70.248 68.868 0.004 0.000 0.970 92 T HN 0.435 nan 8.240 nan 0.000 0.438 93 P HA 0.253 nan 4.420 nan 0.000 0.274 93 P C -0.337 176.986 177.300 0.038 0.000 1.246 93 P CA -0.716 62.363 63.100 -0.035 0.000 0.795 93 P CB 0.574 32.223 31.700 -0.085 0.000 1.006 94 N N 0.039 118.761 118.700 0.037 0.000 2.293 94 N HA -0.019 4.721 4.740 -0.000 0.000 0.253 94 N C 0.230 175.918 175.510 0.298 0.000 1.248 94 N CA 0.515 53.686 53.050 0.201 0.000 0.845 94 N CB -0.191 38.457 38.487 0.268 0.000 1.073 94 N HN 0.319 nan 8.380 nan 0.000 0.464 95 S N 2.420 118.309 115.700 0.316 0.000 2.457 95 S HA 0.404 4.874 4.470 -0.000 0.000 0.289 95 S C 0.236 175.041 174.600 0.342 0.000 1.163 95 S CA -0.865 57.543 58.200 0.346 0.000 1.078 95 S CB 0.086 63.519 63.200 0.388 0.000 0.987 95 S HN 0.352 nan 8.310 nan 0.000 0.482 96 I N 4.902 125.609 120.570 0.229 0.000 2.533 96 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 96 I C 1.208 177.349 176.117 0.039 0.000 1.109 96 I CA -0.178 61.159 61.300 0.063 0.000 1.412 96 I CB 0.962 38.977 38.000 0.026 0.000 1.396 96 I HN 0.860 nan 8.210 nan 0.000 0.543 97 A N 5.467 128.104 122.820 -0.305 0.000 1.993 97 A HA 0.696 5.016 4.320 -0.000 0.000 0.207 97 A C 0.840 178.245 177.584 -0.298 0.000 1.224 97 A CA 0.775 52.452 52.037 -0.600 0.000 0.749 97 A CB 0.268 18.394 19.000 -1.457 0.000 0.884 97 A HN 0.764 nan 8.150 nan 0.000 0.467 98 A N -0.933 121.742 122.820 -0.241 0.000 2.610 98 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 98 A C -1.519 175.992 177.584 -0.121 0.000 1.086 98 A CA -0.464 51.485 52.037 -0.146 0.000 0.677 98 A CB 0.559 19.474 19.000 -0.142 0.000 1.278 98 A HN 0.647 nan 8.150 nan 0.000 0.414 99 I N -0.647 119.877 120.570 -0.077 0.000 2.865 99 I HA 0.799 4.969 4.170 -0.000 0.000 0.302 99 I C 0.002 176.093 176.117 -0.044 0.000 1.140 99 I CA -0.742 60.520 61.300 -0.064 0.000 1.021 99 I CB 2.360 40.343 38.000 -0.028 0.000 1.233 99 I HN 0.741 nan 8.210 nan 0.000 0.427 100 S N 3.768 119.443 115.700 -0.041 0.000 2.549 100 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 100 S C -0.900 173.690 174.600 -0.018 0.000 1.109 100 S CA -0.816 57.368 58.200 -0.028 0.000 0.905 100 S CB 1.656 64.837 63.200 -0.033 0.000 1.081 100 S HN 0.634 nan 8.310 nan 0.000 0.477 101 M N 2.436 122.031 119.600 -0.009 0.000 2.386 101 M HA 0.496 4.976 4.480 -0.000 0.000 0.293 101 M C -1.054 175.244 176.300 -0.003 0.000 1.120 101 M CA -0.501 54.798 55.300 -0.000 0.000 0.909 101 M CB 2.815 35.420 32.600 0.009 0.000 1.661 101 M HN 0.892 nan 8.290 nan 0.000 0.452 102 K N 1.647 122.046 120.400 -0.003 0.000 2.316 102 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 102 K C -1.236 175.364 176.600 -0.001 0.000 0.934 102 K CA -0.774 55.511 56.287 -0.004 0.000 0.802 102 K CB 2.263 34.759 32.500 -0.007 0.000 1.171 102 K HN 0.741 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667