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 1ec6_1_B DATA FIRST_RESID 4 DATA SEQUENCE MKELVEIAVP ENLVGAILGK GGKTLVEYQE LTGARIQISK KGEFLPGTRN DATA SEQUENCE RRVTITGSPA ATQAAQYLIS QRVTYEQGVR ASNP 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.300 176.300 -0.001 0.000 1.140 4 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 4 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 5 K N 1.497 121.897 120.400 0.000 0.000 2.227 5 K HA 0.708 5.028 4.320 -0.000 0.000 0.280 5 K C 0.458 177.060 176.600 0.003 0.000 1.041 5 K CA 0.627 56.916 56.287 0.002 0.000 0.905 5 K CB -0.021 32.481 32.500 0.003 0.000 1.068 5 K HN 2.194 nan 8.250 nan 0.000 0.470 6 E N 1.752 121.953 120.200 0.003 0.000 2.463 6 E HA 0.411 4.761 4.350 -0.000 0.000 0.193 6 E C 0.111 176.714 176.600 0.005 0.000 1.041 6 E CA 0.246 56.648 56.400 0.004 0.000 0.879 6 E CB -0.141 29.561 29.700 0.004 0.000 0.997 6 E HN 0.679 nan 8.360 nan 0.000 0.478 7 L N -0.140 121.086 121.223 0.006 0.000 2.580 7 L HA 0.579 4.919 4.340 -0.000 0.000 0.266 7 L C -1.604 175.270 176.870 0.007 0.000 0.955 7 L CA -0.826 54.017 54.840 0.006 0.000 0.886 7 L CB 2.249 44.311 42.059 0.006 0.000 1.263 7 L HN 0.012 nan 8.230 nan 0.000 0.406 8 V N 3.453 123.372 119.914 0.008 0.000 2.769 8 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 8 V C -0.694 175.405 176.094 0.009 0.000 1.061 8 V CA -0.619 61.686 62.300 0.008 0.000 0.931 8 V CB 2.231 34.059 31.823 0.009 0.000 1.010 8 V HN 0.720 nan 8.190 nan 0.000 0.433 9 E N 3.498 123.704 120.200 0.010 0.000 2.234 9 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 9 E C -1.438 175.169 176.600 0.012 0.000 0.877 9 E CA -0.524 55.883 56.400 0.012 0.000 0.758 9 E CB 2.559 32.267 29.700 0.014 0.000 1.170 9 E HN 0.589 nan 8.360 nan 0.000 0.415 10 I N 0.366 120.944 120.570 0.013 0.000 2.646 10 I HA 0.696 4.866 4.170 -0.000 0.000 0.299 10 I C -0.395 175.735 176.117 0.021 0.000 1.036 10 I CA -1.339 59.969 61.300 0.012 0.000 1.074 10 I CB 1.993 39.995 38.000 0.004 0.000 1.258 10 I HN 0.409 nan 8.210 nan 0.000 0.430 11 A N 5.138 127.971 122.820 0.023 0.000 2.271 11 A HA 0.732 5.052 4.320 -0.000 0.000 0.317 11 A C -0.615 176.986 177.584 0.028 0.000 1.245 11 A CA -0.506 51.551 52.037 0.033 0.000 0.857 11 A CB 0.932 19.951 19.000 0.031 0.000 1.175 11 A HN 0.495 nan 8.150 nan 0.000 0.512 12 V N 5.310 125.249 119.914 0.041 0.000 2.444 12 V HA 0.319 4.439 4.120 -0.000 0.000 0.294 12 V C -2.351 173.766 176.094 0.038 0.000 1.022 12 V CA -1.820 60.500 62.300 0.034 0.000 0.850 12 V CB 1.666 33.512 31.823 0.039 0.000 0.992 12 V HN 0.768 nan 8.190 nan 0.000 0.426 13 P HA -0.054 nan 4.420 nan 0.000 0.266 13 P C 0.782 178.089 177.300 0.012 0.000 1.186 13 P CA 0.359 63.450 63.100 -0.015 0.000 0.767 13 P CB 0.796 32.480 31.700 -0.026 0.000 0.820 14 E N 3.799 123.993 120.200 -0.009 0.000 2.077 14 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 14 E C 1.413 178.040 176.600 0.045 0.000 0.989 14 E CA 1.913 58.352 56.400 0.064 0.000 0.800 14 E CB -0.721 29.018 29.700 0.064 0.000 0.746 14 E HN 0.435 nan 8.360 nan 0.000 0.452 15 N N 0.098 118.804 118.700 0.008 0.000 2.573 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.187 15 N C 1.225 176.746 175.510 0.018 0.000 1.107 15 N CA 0.669 53.726 53.050 0.011 0.000 0.918 15 N CB 0.013 38.496 38.487 -0.006 0.000 0.966 15 N HN 0.242 nan 8.380 nan 0.000 0.448 16 L N -0.045 121.191 121.223 0.023 0.000 2.537 16 L HA 0.243 4.583 4.340 -0.000 0.000 0.224 16 L C 2.192 179.089 176.870 0.044 0.000 1.065 16 L CA 0.205 55.062 54.840 0.029 0.000 0.860 16 L CB -0.821 41.250 42.059 0.020 0.000 1.086 16 L HN -0.046 nan 8.230 nan 0.000 0.482 17 V N 0.344 120.289 119.914 0.052 0.000 2.453 17 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 17 V C 2.317 178.447 176.094 0.060 0.000 1.068 17 V CA 2.089 64.425 62.300 0.061 0.000 1.070 17 V CB -0.635 31.233 31.823 0.075 0.000 0.664 17 V HN 0.539 nan 8.190 nan 0.000 0.461 18 G N -1.244 107.588 108.800 0.053 0.000 2.498 18 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 18 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 18 G C 1.619 176.549 174.900 0.050 0.000 1.119 18 G CA 0.823 45.951 45.100 0.047 0.000 0.766 18 G HN 0.735 nan 8.290 nan 0.000 0.552 19 A N 0.923 123.779 122.820 0.061 0.000 2.066 19 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 19 A C 2.267 179.910 177.584 0.097 0.000 1.157 19 A CA 1.233 53.315 52.037 0.075 0.000 0.670 19 A CB -0.262 18.790 19.000 0.087 0.000 0.804 19 A HN 0.729 nan 8.150 nan 0.000 0.453 20 I N -4.847 115.790 120.570 0.111 0.000 3.941 20 I HA 0.228 4.398 4.170 -0.000 0.000 0.321 20 I C 1.723 177.913 176.117 0.122 0.000 1.284 20 I CA 0.313 61.718 61.300 0.176 0.000 1.226 20 I CB 0.022 38.128 38.000 0.176 0.000 1.045 20 I HN 0.097 nan 8.210 nan 0.000 0.420 21 L N 1.697 122.962 121.223 0.071 0.000 2.145 21 L HA 0.398 4.738 4.340 -0.000 0.000 0.201 21 L C 1.404 178.281 176.870 0.012 0.000 1.075 21 L CA 1.138 56.004 54.840 0.043 0.000 0.773 21 L CB -0.679 41.403 42.059 0.038 0.000 0.936 21 L HN 0.564 nan 8.230 nan 0.000 0.451 22 G N 0.285 109.092 108.800 0.011 0.000 2.860 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.553 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.553 22 G C -0.509 174.387 174.900 -0.006 0.000 1.439 22 G CA -0.816 44.280 45.100 -0.008 0.000 0.879 22 G HN 0.015 nan 8.290 nan 0.000 0.545 23 K N 1.290 121.684 120.400 -0.010 0.000 2.430 23 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 23 K C 1.653 178.248 176.600 -0.009 0.000 1.063 23 K CA 1.545 57.827 56.287 -0.007 0.000 1.071 23 K CB -0.079 32.416 32.500 -0.009 0.000 0.899 23 K HN 2.269 nan 8.250 nan 0.000 0.473 24 G N 2.623 111.421 108.800 -0.004 0.000 2.180 24 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 24 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 24 G C 0.820 175.717 174.900 -0.005 0.000 0.989 24 G CA 0.912 46.010 45.100 -0.004 0.000 0.692 24 G HN 1.174 nan 8.290 nan 0.000 0.526 25 G N -0.198 108.599 108.800 -0.005 0.000 2.175 25 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 25 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 25 G C 1.190 176.080 174.900 -0.017 0.000 0.982 25 G CA 1.524 46.622 45.100 -0.003 0.000 0.641 25 G HN 1.576 nan 8.290 nan 0.000 0.527 26 K N 0.287 120.670 120.400 -0.028 0.000 2.127 26 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 26 K C 2.145 178.694 176.600 -0.086 0.000 1.047 26 K CA 2.345 58.604 56.287 -0.048 0.000 0.927 26 K CB -0.484 31.989 32.500 -0.044 0.000 0.716 26 K HN 0.416 nan 8.250 nan 0.000 0.450 27 T N 2.254 116.746 114.554 -0.103 0.000 2.851 27 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 27 T C 1.675 176.256 174.700 -0.198 0.000 1.043 27 T CA 0.701 62.675 62.100 -0.210 0.000 1.140 27 T CB -0.126 68.634 68.868 -0.181 0.000 0.872 27 T HN 0.147 nan 8.240 nan 0.000 0.446 28 L N 1.973 123.175 121.223 -0.035 0.000 2.012 28 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 28 L C 2.451 179.348 176.870 0.044 0.000 1.073 28 L CA 1.808 56.689 54.840 0.067 0.000 0.748 28 L CB -1.104 40.991 42.059 0.060 0.000 0.891 28 L HN 0.146 nan 8.230 nan 0.000 0.431 29 V N 0.266 120.179 119.914 -0.003 0.000 2.392 29 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 29 V C 2.632 178.718 176.094 -0.014 0.000 1.059 29 V CA 1.920 64.219 62.300 -0.002 0.000 1.051 29 V CB -0.647 31.167 31.823 -0.015 0.000 0.658 29 V HN 0.555 nan 8.190 nan 0.000 0.455 30 E N -0.384 119.769 120.200 -0.079 0.000 2.031 30 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 30 E C 2.250 178.835 176.600 -0.025 0.000 0.994 30 E CA 1.771 58.105 56.400 -0.110 0.000 0.800 30 E CB -0.255 29.296 29.700 -0.248 0.000 0.752 30 E HN 0.640 nan 8.360 nan 0.000 0.447 31 Y N 1.138 121.436 120.300 -0.003 0.000 2.274 31 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 31 Y C 2.440 178.343 175.900 0.005 0.000 1.145 31 Y CA 1.300 59.400 58.100 0.000 0.000 1.203 31 Y CB -0.503 37.957 38.460 -0.000 0.000 0.984 31 Y HN 0.197 nan 8.280 nan 0.000 0.533 32 Q N -0.325 119.572 119.800 0.161 0.000 2.123 32 Q HA -0.177 4.163 4.340 -0.000 0.000 0.199 32 Q C 2.023 178.063 176.000 0.066 0.000 0.966 32 Q CA 1.420 57.278 55.803 0.093 0.000 0.845 32 Q CB -0.069 28.708 28.738 0.065 0.000 0.907 32 Q HN 0.569 nan 8.270 nan 0.000 0.439 33 E N 0.401 120.633 120.200 0.054 0.000 2.072 33 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 33 E C 1.957 178.584 176.600 0.044 0.000 0.985 33 E CA 0.655 57.077 56.400 0.035 0.000 0.801 33 E CB 0.045 29.755 29.700 0.016 0.000 0.750 33 E HN 0.260 nan 8.360 nan 0.000 0.452 34 L N 0.524 121.786 121.223 0.066 0.000 2.083 34 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 34 L C 2.615 179.526 176.870 0.068 0.000 1.083 34 L CA 1.635 56.519 54.840 0.074 0.000 0.752 34 L CB -0.237 41.893 42.059 0.118 0.000 0.899 34 L HN 0.344 nan 8.230 nan 0.000 0.433 35 T N -5.582 109.016 114.554 0.075 0.000 3.023 35 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 35 T C 1.456 176.180 174.700 0.039 0.000 1.050 35 T CA 0.509 62.641 62.100 0.054 0.000 1.088 35 T CB 0.728 69.627 68.868 0.052 0.000 0.946 35 T HN 0.365 nan 8.240 nan 0.000 0.480 36 G N 1.482 110.306 108.800 0.040 0.000 2.143 36 G HA2 0.018 3.978 3.960 -0.000 0.000 0.249 36 G HA3 0.018 3.978 3.960 -0.000 0.000 0.249 36 G C 0.246 175.162 174.900 0.026 0.000 0.981 36 G CA 0.056 45.173 45.100 0.029 0.000 0.665 36 G HN 1.183 nan 8.290 nan 0.000 0.528 37 A N -0.625 122.213 122.820 0.031 0.000 2.269 37 A HA 0.893 5.213 4.320 -0.000 0.000 0.327 37 A C 0.432 178.034 177.584 0.030 0.000 1.112 37 A CA -0.163 51.890 52.037 0.026 0.000 0.865 37 A CB 0.859 19.872 19.000 0.022 0.000 1.227 37 A HN 0.645 nan 8.150 nan 0.000 0.498 38 R N 0.803 121.318 120.500 0.024 0.000 2.265 38 R HA 0.565 4.905 4.340 -0.000 0.000 0.328 38 R C -1.495 174.820 176.300 0.026 0.000 0.969 38 R CA -0.294 55.821 56.100 0.025 0.000 0.832 38 R CB 0.452 30.763 30.300 0.018 0.000 1.139 38 R HN 0.665 nan 8.270 nan 0.000 0.457 39 I N 4.042 124.633 120.570 0.034 0.000 2.312 39 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 39 I C -0.341 175.794 176.117 0.030 0.000 1.008 39 I CA -0.651 60.669 61.300 0.035 0.000 1.226 39 I CB 1.714 39.746 38.000 0.054 0.000 1.371 39 I HN 0.463 nan 8.210 nan 0.000 0.468 40 Q N 7.260 127.074 119.800 0.023 0.000 2.333 40 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 40 Q C -1.284 174.727 176.000 0.018 0.000 1.007 40 Q CA -0.277 55.536 55.803 0.018 0.000 0.810 40 Q CB 1.540 30.285 28.738 0.011 0.000 1.264 40 Q HN 0.575 nan 8.270 nan 0.000 0.452 41 I N 2.524 123.104 120.570 0.018 0.000 2.437 41 I HA 0.368 4.538 4.170 -0.000 0.000 0.298 41 I C 0.415 176.534 176.117 0.004 0.000 0.984 41 I CA -1.015 60.296 61.300 0.019 0.000 1.214 41 I CB 1.797 39.814 38.000 0.028 0.000 1.365 41 I HN 0.794 nan 8.210 nan 0.000 0.469 42 S N 4.861 120.561 115.700 -0.000 0.000 2.569 42 S HA 0.108 4.578 4.470 -0.000 0.000 0.274 42 S C 0.004 174.574 174.600 -0.051 0.000 1.353 42 S CA -0.427 57.757 58.200 -0.027 0.000 1.023 42 S CB 0.583 63.763 63.200 -0.032 0.000 0.876 42 S HN 0.527 nan 8.310 nan 0.000 0.540 43 K N 0.854 121.208 120.400 -0.076 0.000 2.219 43 K HA 0.138 4.458 4.320 -0.000 0.000 0.258 43 K C 0.203 176.718 176.600 -0.142 0.000 1.008 43 K CA -0.269 55.966 56.287 -0.087 0.000 0.928 43 K CB 0.342 32.794 32.500 -0.080 0.000 0.983 43 K HN 0.546 nan 8.250 nan 0.000 0.484 44 K N 0.477 120.810 120.400 -0.111 0.000 2.511 44 K HA -0.073 4.247 4.320 -0.000 0.000 0.280 44 K C 0.751 177.196 176.600 -0.259 0.000 1.008 44 K CA 1.017 57.223 56.287 -0.135 0.000 1.050 44 K CB 0.191 32.656 32.500 -0.059 0.000 0.889 44 K HN 0.915 nan 8.250 nan 0.000 0.484 45 G N 2.412 110.923 108.800 -0.482 0.000 2.143 45 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 45 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 45 G C -0.067 174.258 174.900 -0.958 0.000 0.991 45 G CA 0.507 45.189 45.100 -0.697 0.000 0.689 45 G HN 0.654 nan 8.290 nan 0.000 0.522 46 E N 0.255 119.845 120.200 -1.018 0.000 2.400 46 E HA 0.619 4.969 4.350 -0.000 0.000 0.232 46 E C 0.109 176.404 176.600 -0.508 0.000 0.988 46 E CA -0.884 55.168 56.400 -0.579 0.000 0.823 46 E CB -0.110 29.408 29.700 -0.304 0.000 1.246 46 E HN 0.286 nan 8.360 nan 0.000 0.441 47 F N 1.943 121.895 119.950 0.004 0.000 2.497 47 F HA 0.389 4.916 4.527 -0.000 0.000 0.331 47 F C 0.476 176.278 175.800 0.003 0.000 1.060 47 F CA -1.570 56.432 58.000 0.004 0.000 0.989 47 F CB 0.687 39.688 39.000 0.003 0.000 1.245 47 F HN 0.062 nan 8.300 nan 0.000 0.486 48 L N 1.857 123.213 121.223 0.222 0.000 2.516 48 L HA 0.076 4.416 4.340 -0.000 0.000 0.288 48 L C -2.174 174.764 176.870 0.114 0.000 1.246 48 L CA -1.191 53.719 54.840 0.116 0.000 0.844 48 L CB -0.372 41.736 42.059 0.081 0.000 1.106 48 L HN 0.284 nan 8.230 nan 0.000 0.509 49 P HA 0.105 nan 4.420 nan 0.000 0.263 49 P C 0.624 177.952 177.300 0.047 0.000 1.195 49 P CA 0.749 63.885 63.100 0.061 0.000 0.762 49 P CB 0.505 32.229 31.700 0.040 0.000 0.799 50 G N 1.789 110.618 108.800 0.048 0.000 2.162 50 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 50 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 50 G C 0.353 175.252 174.900 -0.003 0.000 0.976 50 G CA 0.519 45.633 45.100 0.022 0.000 0.655 50 G HN 0.796 nan 8.290 nan 0.000 0.533 51 T N -3.879 110.674 114.554 -0.001 0.000 2.773 51 T HA 0.766 5.116 4.350 -0.000 0.000 0.278 51 T C 0.238 174.796 174.700 -0.236 0.000 1.011 51 T CA -0.701 61.353 62.100 -0.077 0.000 1.014 51 T CB 1.920 70.764 68.868 -0.040 0.000 1.293 51 T HN 0.165 nan 8.240 nan 0.000 0.554 52 R N 0.209 120.442 120.500 -0.444 0.000 2.776 52 R HA 0.367 4.707 4.340 -0.000 0.000 0.391 52 R C -0.589 175.328 176.300 -0.639 0.000 1.116 52 R CA -0.232 55.179 56.100 -1.148 0.000 1.056 52 R CB 0.041 29.852 30.300 -0.815 0.000 1.369 52 R HN 0.595 nan 8.270 nan 0.000 0.590 53 N N 0.873 119.461 118.700 -0.186 0.000 2.417 53 N HA 0.281 5.021 4.740 -0.000 0.000 0.274 53 N C -0.579 175.094 175.510 0.272 0.000 0.987 53 N CA -0.833 52.245 53.050 0.048 0.000 0.912 53 N CB 1.246 39.749 38.487 0.026 0.000 1.177 53 N HN -0.176 nan 8.380 nan 0.000 0.490 54 R N 1.726 122.392 120.500 0.276 0.000 2.539 54 R HA 0.211 4.551 4.340 -0.000 0.000 0.275 54 R C 0.231 176.605 176.300 0.122 0.000 1.077 54 R CA -0.212 56.027 56.100 0.233 0.000 1.097 54 R CB 0.866 31.270 30.300 0.174 0.000 1.018 54 R HN 0.507 nan 8.270 nan 0.000 0.483 55 R N 1.667 122.216 120.500 0.081 0.000 2.254 55 R HA 0.270 4.610 4.340 -0.000 0.000 0.318 55 R C -0.996 175.326 176.300 0.036 0.000 1.031 55 R CA -0.399 55.731 56.100 0.051 0.000 0.905 55 R CB 0.894 31.217 30.300 0.037 0.000 1.050 55 R HN 0.264 nan 8.270 nan 0.000 0.456 56 V N 4.323 124.256 119.914 0.032 0.000 2.347 56 V HA 0.250 4.370 4.120 -0.000 0.000 0.280 56 V C -0.232 175.873 176.094 0.017 0.000 1.021 56 V CA -0.496 61.818 62.300 0.025 0.000 0.847 56 V CB 1.770 33.606 31.823 0.023 0.000 0.990 56 V HN 0.795 nan 8.190 nan 0.000 0.444 57 T N 6.920 121.483 114.554 0.016 0.000 2.756 57 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 57 T C -0.206 174.501 174.700 0.012 0.000 0.985 57 T CA -0.050 62.058 62.100 0.012 0.000 0.955 57 T CB 0.522 69.397 68.868 0.011 0.000 0.930 57 T HN 0.370 nan 8.240 nan 0.000 0.451 58 I N 3.882 124.457 120.570 0.009 0.000 2.377 58 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 58 I C 0.571 176.694 176.117 0.009 0.000 0.987 58 I CA -0.554 60.752 61.300 0.009 0.000 1.185 58 I CB 1.663 39.665 38.000 0.004 0.000 1.341 58 I HN 0.620 nan 8.210 nan 0.000 0.455 59 T N 1.710 116.270 114.554 0.011 0.000 2.909 59 T HA 0.947 5.297 4.350 -0.000 0.000 0.299 59 T C -0.280 174.426 174.700 0.011 0.000 1.073 59 T CA -0.648 61.458 62.100 0.010 0.000 0.999 59 T CB 2.192 71.066 68.868 0.009 0.000 1.098 59 T HN 1.080 nan 8.240 nan 0.000 0.477 60 G N 1.059 109.864 108.800 0.009 0.000 2.352 60 G HA2 0.442 4.402 3.960 -0.000 0.000 0.283 60 G HA3 0.442 4.402 3.960 -0.000 0.000 0.283 60 G C -0.442 174.462 174.900 0.007 0.000 1.308 60 G CA -0.300 44.806 45.100 0.009 0.000 0.892 60 G HN 1.600 nan 8.290 nan 0.000 0.504 61 S N 0.156 115.860 115.700 0.007 0.000 2.576 61 S HA 0.384 4.854 4.470 -0.000 0.000 0.272 61 S C -1.319 173.283 174.600 0.004 0.000 1.352 61 S CA 0.201 58.404 58.200 0.005 0.000 1.021 61 S CB 1.526 64.729 63.200 0.004 0.000 0.887 61 S HN 0.346 nan 8.310 nan 0.000 0.542 62 P HA -0.086 nan 4.420 nan 0.000 0.216 62 P C 1.552 178.851 177.300 -0.001 0.000 1.150 62 P CA 1.927 65.027 63.100 -0.000 0.000 0.843 62 P CB -0.216 31.483 31.700 -0.002 0.000 0.787 63 A N -0.319 122.500 122.820 -0.002 0.000 1.930 63 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 63 A C 2.271 179.856 177.584 0.002 0.000 1.175 63 A CA 1.924 53.959 52.037 -0.004 0.000 0.627 63 A CB -1.476 17.521 19.000 -0.005 0.000 0.815 63 A HN 0.199 nan 8.150 nan 0.000 0.443 64 A N -0.331 122.492 122.820 0.006 0.000 1.930 64 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 64 A C 2.398 179.990 177.584 0.012 0.000 1.176 64 A CA 2.198 54.242 52.037 0.012 0.000 0.632 64 A CB -1.223 17.785 19.000 0.013 0.000 0.819 64 A HN 0.724 nan 8.150 nan 0.000 0.445 65 T N -1.753 112.807 114.554 0.009 0.000 2.951 65 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 65 T C 1.873 176.580 174.700 0.011 0.000 1.073 65 T CA 1.512 63.617 62.100 0.009 0.000 1.134 65 T CB -0.251 68.622 68.868 0.008 0.000 0.884 65 T HN 0.585 nan 8.240 nan 0.000 0.479 66 Q N 1.798 121.605 119.800 0.012 0.000 2.062 66 Q HA 0.272 4.612 4.340 -0.000 0.000 0.196 66 Q C 2.485 178.510 176.000 0.042 0.000 0.967 66 Q CA 1.413 57.227 55.803 0.018 0.000 0.832 66 Q CB -0.854 27.883 28.738 -0.003 0.000 0.899 66 Q HN 0.503 nan 8.270 nan 0.000 0.442 67 A N 1.086 123.925 122.820 0.031 0.000 1.877 67 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 67 A C 2.406 180.018 177.584 0.046 0.000 1.186 67 A CA 1.955 54.025 52.037 0.055 0.000 0.620 67 A CB -1.349 17.671 19.000 0.034 0.000 0.822 67 A HN 0.623 nan 8.150 nan 0.000 0.443 68 A N -0.723 122.101 122.820 0.008 0.000 1.877 68 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 68 A C 2.238 179.775 177.584 -0.077 0.000 1.186 68 A CA 1.886 53.896 52.037 -0.046 0.000 0.620 68 A CB -0.649 18.340 19.000 -0.018 0.000 0.822 68 A HN 0.688 nan 8.150 nan 0.000 0.443 69 Q N -2.132 117.658 119.800 -0.017 0.000 2.124 69 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 69 Q C 1.927 177.927 176.000 -0.001 0.000 0.977 69 Q CA 1.945 57.741 55.803 -0.012 0.000 0.850 69 Q CB -0.348 28.403 28.738 0.021 0.000 0.901 69 Q HN 0.721 nan 8.270 nan 0.000 0.429 70 Y N 0.842 121.092 120.300 -0.083 0.000 2.200 70 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 70 Y C 1.757 177.592 175.900 -0.110 0.000 1.137 70 Y CA 1.525 59.580 58.100 -0.075 0.000 1.163 70 Y CB -0.151 38.277 38.460 -0.053 0.000 0.988 70 Y HN 0.107 nan 8.280 nan 0.000 0.518 71 L N -0.734 120.357 121.223 -0.220 0.000 2.093 71 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 71 L C 2.354 178.930 176.870 -0.491 0.000 1.085 71 L CA 1.150 55.761 54.840 -0.382 0.000 0.755 71 L CB -0.530 41.291 42.059 -0.396 0.000 0.904 71 L HN 0.240 nan 8.230 nan 0.000 0.435 72 I N -0.152 120.145 120.570 -0.456 0.000 2.163 72 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 72 I C 2.866 178.867 176.117 -0.192 0.000 1.081 72 I CA 1.619 62.715 61.300 -0.340 0.000 1.353 72 I CB -0.346 37.518 38.000 -0.227 0.000 1.054 72 I HN 0.339 nan 8.210 nan 0.000 0.407 73 S N 0.402 115.997 115.700 -0.175 0.000 2.370 73 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 73 S C 1.974 176.479 174.600 -0.157 0.000 1.033 73 S CA 0.990 59.112 58.200 -0.129 0.000 1.011 73 S CB -0.490 62.648 63.200 -0.104 0.000 0.852 73 S HN 0.395 nan 8.310 nan 0.000 0.457 74 Q N 1.158 120.788 119.800 -0.284 0.000 2.050 74 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 74 Q C 2.440 178.387 176.000 -0.089 0.000 0.980 74 Q CA 1.793 57.440 55.803 -0.260 0.000 0.840 74 Q CB -0.530 27.948 28.738 -0.434 0.000 0.898 74 Q HN 0.590 nan 8.270 nan 0.000 0.424 75 R N 0.535 120.985 120.500 -0.083 0.000 2.091 75 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 75 R C 2.121 178.480 176.300 0.097 0.000 1.136 75 R CA 1.329 57.455 56.100 0.042 0.000 0.959 75 R CB -0.730 29.615 30.300 0.075 0.000 0.856 75 R HN 0.110 nan 8.270 nan 0.000 0.437 76 V N -0.228 119.706 119.914 0.032 0.000 2.427 76 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 76 V C 2.049 178.163 176.094 0.034 0.000 1.051 76 V CA 2.247 64.569 62.300 0.036 0.000 1.048 76 V CB -0.577 31.250 31.823 0.007 0.000 0.666 76 V HN 0.430 nan 8.190 nan 0.000 0.456 77 T N -0.960 113.607 114.554 0.022 0.000 2.812 77 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 77 T C 1.718 176.445 174.700 0.045 0.000 1.042 77 T CA 1.786 63.896 62.100 0.017 0.000 1.140 77 T CB -0.291 68.575 68.868 -0.003 0.000 0.870 77 T HN 0.609 nan 8.240 nan 0.000 0.445 78 Y N 2.312 122.592 120.300 -0.033 0.000 2.097 78 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 78 Y C 2.451 178.345 175.900 -0.009 0.000 1.152 78 Y CA 1.621 59.710 58.100 -0.018 0.000 1.136 78 Y CB -0.264 38.188 38.460 -0.013 0.000 0.975 78 Y HN 0.016 nan 8.280 nan 0.000 0.498 79 E N 0.704 120.931 120.200 0.046 0.000 2.033 79 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 79 E C 2.156 178.685 176.600 -0.118 0.000 1.011 79 E CA 2.003 58.374 56.400 -0.048 0.000 0.815 79 E CB -0.633 29.106 29.700 0.065 0.000 0.755 79 E HN 0.700 nan 8.360 nan 0.000 0.451 80 Q N -0.560 119.202 119.800 -0.063 0.000 2.133 80 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 80 Q C 2.204 178.146 176.000 -0.096 0.000 0.991 80 Q CA 1.543 57.308 55.803 -0.062 0.000 0.867 80 Q CB -0.484 28.231 28.738 -0.037 0.000 0.911 80 Q HN 0.362 nan 8.270 nan 0.000 0.417 81 G N 0.508 109.228 108.800 -0.134 0.000 2.453 81 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 81 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 81 G C 1.526 176.315 174.900 -0.186 0.000 1.201 81 G CA 1.033 46.044 45.100 -0.148 0.000 0.784 81 G HN 0.244 nan 8.290 nan 0.000 0.545 82 V N 0.830 120.558 119.914 -0.311 0.000 2.380 82 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 82 V C 2.914 178.918 176.094 -0.150 0.000 1.063 82 V CA 2.125 64.259 62.300 -0.277 0.000 1.055 82 V CB -0.467 31.114 31.823 -0.403 0.000 0.657 82 V HN 0.343 nan 8.190 nan 0.000 0.455 83 R N -0.229 120.196 120.500 -0.125 0.000 2.153 83 R HA 0.093 4.433 4.340 -0.000 0.000 0.218 83 R C 2.098 178.362 176.300 -0.061 0.000 1.072 83 R CA 1.106 57.161 56.100 -0.075 0.000 0.990 83 R CB -0.262 30.003 30.300 -0.058 0.000 0.889 83 R HN 0.518 nan 8.270 nan 0.000 0.452 84 A N 0.861 123.641 122.820 -0.068 0.000 2.238 84 A HA 0.001 4.321 4.320 -0.000 0.000 0.210 84 A C 1.435 178.991 177.584 -0.048 0.000 1.179 84 A CA 0.214 52.220 52.037 -0.051 0.000 0.827 84 A CB 0.175 19.146 19.000 -0.049 0.000 0.856 84 A HN 0.239 nan 8.150 nan 0.000 0.488 85 S N -0.607 115.058 115.700 -0.058 0.000 2.859 85 S HA 0.337 4.807 4.470 -0.000 0.000 0.245 85 S C 0.335 174.913 174.600 -0.037 0.000 1.008 85 S CA 0.359 58.530 58.200 -0.048 0.000 1.089 85 S CB -1.405 61.760 63.200 -0.059 0.000 0.798 85 S HN 0.717 nan 8.310 nan 0.000 0.477 86 N N 2.498 121.178 118.700 -0.033 0.000 2.682 86 N HA 0.542 5.282 4.740 -0.000 0.000 0.252 86 N C -1.569 173.929 175.510 -0.021 0.000 1.081 86 N CA -1.276 51.759 53.050 -0.025 0.000 0.844 86 N CB 0.012 38.483 38.487 -0.025 0.000 1.167 86 N HN 0.432 nan 8.380 nan 0.000 0.523 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 87 P CB 0.000 31.692 31.700 -0.013 0.000 0.726