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 2w0c_1_S DATA FIRST_RESID 21 DATA SEQUENCE TGLDALISGW ARVEQIKAAK ASTGQGRVEQ AMTPELDNGA AVVVEAPKKA DATA SEQUENCE AQPSETLVFG VPQKTLLLGF GGLLVLGLVM RGNK 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.716 174.700 0.026 0.000 1.109 21 T CA 0.000 62.116 62.100 0.026 0.000 1.349 21 T CB 0.000 68.886 68.868 0.029 0.000 0.612 22 G N 1.411 110.230 108.800 0.032 0.000 2.702 22 G HA2 0.563 4.523 3.960 -0.000 0.000 0.295 22 G HA3 0.563 4.523 3.960 -0.000 0.000 0.295 22 G C 0.516 175.440 174.900 0.041 0.000 1.446 22 G CA -0.729 44.389 45.100 0.031 0.000 0.983 22 G HN 0.605 nan 8.290 nan 0.000 0.520 23 L N 1.741 122.984 121.223 0.034 0.000 2.042 23 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 23 L C 2.258 179.153 176.870 0.043 0.000 1.076 23 L CA 1.617 56.478 54.840 0.035 0.000 0.749 23 L CB -0.105 41.963 42.059 0.016 0.000 0.893 23 L HN 0.428 nan 8.230 nan 0.000 0.432 24 D N -0.599 119.822 120.400 0.034 0.000 2.144 24 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 24 D C 2.251 178.582 176.300 0.052 0.000 0.978 24 D CA 1.304 55.326 54.000 0.037 0.000 0.833 24 D CB -0.195 40.620 40.800 0.025 0.000 0.961 24 D HN 0.320 nan 8.370 nan 0.000 0.470 25 A N 0.066 122.916 122.820 0.050 0.000 1.969 25 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 25 A C 1.982 179.612 177.584 0.077 0.000 1.169 25 A CA 0.797 52.865 52.037 0.051 0.000 0.635 25 A CB -0.401 18.621 19.000 0.038 0.000 0.810 25 A HN 0.115 nan 8.150 nan 0.000 0.445 26 L N -0.297 120.990 121.223 0.107 0.000 2.023 26 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 26 L C 2.364 179.417 176.870 0.306 0.000 1.073 26 L CA 1.456 56.410 54.840 0.189 0.000 0.745 26 L CB -0.670 41.516 42.059 0.211 0.000 0.900 26 L HN 0.357 nan 8.230 nan 0.000 0.435 27 I N -0.580 120.122 120.570 0.221 0.000 2.248 27 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 27 I C 2.612 178.849 176.117 0.199 0.000 1.107 27 I CA 1.554 62.974 61.300 0.200 0.000 1.373 27 I CB -0.416 37.627 38.000 0.070 0.000 1.055 27 I HN 0.421 nan 8.210 nan 0.000 0.418 28 S N 0.900 116.679 115.700 0.131 0.000 2.359 28 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 28 S C 2.248 176.904 174.600 0.093 0.000 1.035 28 S CA 1.172 59.428 58.200 0.093 0.000 1.018 28 S CB -1.490 61.745 63.200 0.058 0.000 0.876 28 S HN 0.481 nan 8.310 nan 0.000 0.448 29 G N 0.345 109.196 108.800 0.084 0.000 2.469 29 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 29 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 29 G C 1.072 175.952 174.900 -0.034 0.000 1.150 29 G CA 0.889 45.987 45.100 -0.004 0.000 0.763 29 G HN 0.671 nan 8.290 nan 0.000 0.561 30 W N 0.821 122.122 121.300 0.001 0.000 2.436 30 W HA 0.280 4.940 4.660 -0.000 0.000 0.284 30 W C 2.937 179.457 176.519 0.001 0.000 1.225 30 W CA 0.826 58.172 57.345 0.001 0.000 1.271 30 W CB -0.091 29.369 29.460 0.001 0.000 1.114 30 W HN 0.268 nan 8.180 nan 0.000 0.559 31 A N 0.495 123.441 122.820 0.211 0.000 1.897 31 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 31 A C 1.921 179.547 177.584 0.070 0.000 1.181 31 A CA 1.322 53.431 52.037 0.120 0.000 0.620 31 A CB -0.539 18.515 19.000 0.090 0.000 0.821 31 A HN 0.254 nan 8.150 nan 0.000 0.443 32 R N -1.042 119.486 120.500 0.047 0.000 2.236 32 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 32 R C 1.794 178.087 176.300 -0.011 0.000 1.036 32 R CA 0.799 56.906 56.100 0.012 0.000 1.001 32 R CB -0.395 29.905 30.300 -0.000 0.000 0.896 32 R HN 0.342 nan 8.270 nan 0.000 0.464 33 V N 1.226 121.125 119.914 -0.026 0.000 2.427 33 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 33 V C 1.535 177.621 176.094 -0.012 0.000 1.051 33 V CA 1.856 64.119 62.300 -0.062 0.000 1.048 33 V CB -0.055 31.675 31.823 -0.154 0.000 0.666 33 V HN 0.332 nan 8.190 nan 0.000 0.456 34 E N -0.865 119.353 120.200 0.030 0.000 2.208 34 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 34 E C 2.216 178.829 176.600 0.021 0.000 0.988 34 E CA 1.033 57.456 56.400 0.038 0.000 0.828 34 E CB -0.064 29.673 29.700 0.060 0.000 0.763 34 E HN 0.698 nan 8.360 nan 0.000 0.478 35 Q N 0.298 120.107 119.800 0.014 0.000 2.119 35 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 35 Q C 2.193 178.193 176.000 0.001 0.000 0.972 35 Q CA 0.942 56.750 55.803 0.008 0.000 0.847 35 Q CB 0.045 28.788 28.738 0.007 0.000 0.903 35 Q HN 0.355 nan 8.270 nan 0.000 0.433 36 I N 0.636 121.201 120.570 -0.007 0.000 2.439 36 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 36 I C 1.946 178.057 176.117 -0.009 0.000 1.139 36 I CA 0.984 62.277 61.300 -0.012 0.000 1.438 36 I CB -0.197 37.789 38.000 -0.023 0.000 1.085 36 I HN 0.154 nan 8.210 nan 0.000 0.427 37 K N 1.198 121.595 120.400 -0.005 0.000 2.097 37 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 37 K C 2.253 178.855 176.600 0.004 0.000 1.050 37 K CA 1.421 57.708 56.287 -0.000 0.000 0.938 37 K CB -0.176 32.328 32.500 0.007 0.000 0.718 37 K HN 0.267 nan 8.250 nan 0.000 0.442 38 A N 1.440 124.264 122.820 0.006 0.000 1.969 38 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 38 A C 2.321 179.907 177.584 0.003 0.000 1.169 38 A CA 1.577 53.617 52.037 0.007 0.000 0.635 38 A CB -0.490 18.516 19.000 0.009 0.000 0.810 38 A HN 0.315 nan 8.150 nan 0.000 0.445 39 A N 0.060 122.881 122.820 0.001 0.000 1.930 39 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 39 A C 2.104 179.687 177.584 -0.001 0.000 1.175 39 A CA 1.724 53.760 52.037 -0.001 0.000 0.627 39 A CB -0.337 18.660 19.000 -0.004 0.000 0.815 39 A HN 0.547 nan 8.150 nan 0.000 0.443 40 K N -0.350 120.049 120.400 -0.002 0.000 2.062 40 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 40 K C 2.278 178.878 176.600 0.000 0.000 1.051 40 K CA 0.957 57.243 56.287 -0.002 0.000 0.941 40 K CB -0.293 32.205 32.500 -0.003 0.000 0.719 40 K HN 0.397 nan 8.250 nan 0.000 0.440 41 A N 1.718 124.539 122.820 0.002 0.000 1.972 41 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 41 A C 2.200 179.785 177.584 0.003 0.000 1.169 41 A CA 2.066 54.105 52.037 0.003 0.000 0.635 41 A CB -0.625 18.378 19.000 0.006 0.000 0.810 41 A HN 0.399 nan 8.150 nan 0.000 0.446 42 S N -0.990 114.712 115.700 0.002 0.000 2.402 42 S HA -0.019 4.451 4.470 -0.000 0.000 0.229 42 S C 0.954 175.555 174.600 0.001 0.000 1.021 42 S CA 1.148 59.350 58.200 0.002 0.000 0.974 42 S CB -0.655 62.547 63.200 0.002 0.000 0.800 42 S HN 0.416 nan 8.310 nan 0.000 0.484 43 T N 0.841 115.395 114.554 0.001 0.000 2.929 43 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 43 T C 1.420 176.120 174.700 0.000 0.000 1.014 43 T CA -0.247 61.853 62.100 0.000 0.000 1.051 43 T CB 1.509 70.377 68.868 -0.001 0.000 1.028 43 T HN 0.253 nan 8.240 nan 0.000 0.485 44 G N 0.152 108.952 108.800 0.000 0.000 2.443 44 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 44 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 44 G C 1.198 176.098 174.900 -0.000 0.000 1.131 44 G CA 0.400 45.500 45.100 0.000 0.000 0.775 44 G HN 0.715 nan 8.290 nan 0.000 0.547 45 Q N 0.033 119.833 119.800 -0.001 0.000 2.224 45 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 45 Q C 2.765 178.764 176.000 -0.002 0.000 0.970 45 Q CA 0.778 56.580 55.803 -0.001 0.000 0.865 45 Q CB -0.169 28.568 28.738 -0.002 0.000 0.922 45 Q HN 0.460 nan 8.270 nan 0.000 0.445 46 G N 1.007 109.806 108.800 -0.001 0.000 2.408 46 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 46 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 46 G C 1.404 176.303 174.900 -0.001 0.000 1.150 46 G CA 0.256 45.355 45.100 -0.002 0.000 0.776 46 G HN 0.190 nan 8.290 nan 0.000 0.542 47 R N -0.522 119.978 120.500 0.000 0.000 2.090 47 R HA 0.068 4.408 4.340 -0.000 0.000 0.228 47 R C 2.492 178.792 176.300 0.000 0.000 1.110 47 R CA 0.852 56.952 56.100 0.001 0.000 0.973 47 R CB -0.562 29.738 30.300 0.001 0.000 0.869 47 R HN 0.265 nan 8.270 nan 0.000 0.440 48 V N 1.377 121.291 119.914 -0.000 0.000 2.667 48 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 48 V C 1.565 177.658 176.094 -0.001 0.000 1.065 48 V CA 1.672 63.972 62.300 -0.000 0.000 1.083 48 V CB -0.125 31.697 31.823 -0.001 0.000 0.692 48 V HN 0.299 nan 8.190 nan 0.000 0.468 49 E N -0.559 119.640 120.200 -0.002 0.000 2.106 49 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 49 E C 2.078 178.677 176.600 -0.002 0.000 0.984 49 E CA 1.317 57.715 56.400 -0.003 0.000 0.806 49 E CB -0.057 29.641 29.700 -0.004 0.000 0.750 49 E HN 0.691 nan 8.360 nan 0.000 0.458 50 Q N -0.391 119.408 119.800 -0.001 0.000 2.444 50 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 50 Q C 1.817 177.818 176.000 0.001 0.000 0.948 50 Q CA 0.351 56.154 55.803 -0.000 0.000 0.946 50 Q CB 0.410 29.148 28.738 0.001 0.000 1.027 50 Q HN 0.176 nan 8.270 nan 0.000 0.513 51 A N 0.747 123.567 122.820 0.000 0.000 1.969 51 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 51 A C 1.909 179.493 177.584 0.001 0.000 1.169 51 A CA 0.992 53.030 52.037 0.001 0.000 0.635 51 A CB -0.241 18.760 19.000 0.000 0.000 0.810 51 A HN 0.298 nan 8.150 nan 0.000 0.445 52 M N -0.073 119.527 119.600 0.000 0.000 2.558 52 M HA -0.004 4.476 4.480 -0.000 0.000 0.255 52 M C -0.061 176.239 176.300 0.000 0.000 1.113 52 M CA 0.375 55.675 55.300 -0.000 0.000 1.097 52 M CB -0.232 32.367 32.600 -0.001 0.000 1.426 52 M HN 0.135 nan 8.290 nan 0.000 0.488 53 T N 3.593 118.147 114.554 0.001 0.000 2.769 53 T HA 0.259 4.609 4.350 -0.000 0.000 0.293 53 T C -1.806 172.896 174.700 0.002 0.000 0.931 53 T CA -0.818 61.283 62.100 0.001 0.000 1.139 53 T CB 0.219 69.088 68.868 0.002 0.000 0.881 53 T HN 0.234 nan 8.240 nan 0.000 0.532 54 P HA 0.555 nan 4.420 nan 0.000 0.307 54 P C -1.008 176.294 177.300 0.004 0.000 1.307 54 P CA -0.974 62.127 63.100 0.003 0.000 0.814 54 P CB 1.501 33.202 31.700 0.002 0.000 1.311 55 E N -0.091 120.111 120.200 0.004 0.000 2.182 55 E HA 0.539 4.889 4.350 -0.000 0.000 0.258 55 E C -0.974 175.628 176.600 0.004 0.000 0.879 55 E CA -0.398 56.005 56.400 0.005 0.000 0.754 55 E CB 0.996 30.700 29.700 0.005 0.000 1.162 55 E HN 0.227 nan 8.360 nan 0.000 0.419 56 L N 1.440 122.666 121.223 0.004 0.000 2.403 56 L HA 0.339 4.679 4.340 -0.000 0.000 0.253 56 L C -0.208 176.664 176.870 0.005 0.000 1.045 56 L CA -0.635 54.207 54.840 0.004 0.000 0.845 56 L CB 1.617 43.678 42.059 0.003 0.000 1.447 56 L HN 0.280 nan 8.230 nan 0.000 0.411 57 D N 0.137 120.540 120.400 0.004 0.000 2.491 57 D HA 0.193 4.833 4.640 -0.000 0.000 0.228 57 D C -0.688 175.614 176.300 0.004 0.000 1.183 57 D CA 0.211 54.214 54.000 0.004 0.000 0.827 57 D CB -0.129 40.674 40.800 0.004 0.000 0.989 57 D HN 0.254 nan 8.370 nan 0.000 0.494 58 N N 0.548 119.250 118.700 0.004 0.000 2.524 58 N HA 0.520 5.260 4.740 -0.000 0.000 0.261 58 N C -0.078 175.434 175.510 0.003 0.000 0.998 58 N CA -0.339 52.713 53.050 0.003 0.000 0.915 58 N CB 2.073 40.562 38.487 0.003 0.000 1.187 58 N HN -0.013 nan 8.380 nan 0.000 0.507 59 G N -0.229 108.573 108.800 0.004 0.000 2.524 59 G HA2 0.690 4.650 3.960 -0.000 0.000 0.310 59 G HA3 0.690 4.650 3.960 -0.000 0.000 0.310 59 G C -1.204 173.698 174.900 0.003 0.000 1.279 59 G CA -0.752 44.350 45.100 0.004 0.000 0.974 59 G HN 0.476 nan 8.290 nan 0.000 0.484 60 A N 0.725 123.546 122.820 0.002 0.000 2.508 60 A HA 0.796 5.116 4.320 -0.000 0.000 0.336 60 A C 0.462 178.048 177.584 0.002 0.000 1.360 60 A CA 0.010 52.048 52.037 0.002 0.000 0.841 60 A CB 0.169 19.169 19.000 0.001 0.000 1.136 60 A HN 1.605 nan 8.150 nan 0.000 0.489 61 A N 1.096 123.917 122.820 0.003 0.000 2.282 61 A HA 0.757 5.077 4.320 -0.000 0.000 0.319 61 A C -0.233 177.353 177.584 0.003 0.000 1.121 61 A CA -0.433 51.606 52.037 0.003 0.000 0.836 61 A CB 1.343 20.346 19.000 0.005 0.000 1.146 61 A HN 1.803 nan 8.150 nan 0.000 0.494 62 V N 2.675 122.591 119.914 0.003 0.000 2.763 62 V HA 0.410 4.530 4.120 -0.000 0.000 0.257 62 V C -1.242 174.854 176.094 0.003 0.000 0.906 62 V CA -0.354 61.947 62.300 0.002 0.000 0.894 62 V CB 0.925 32.748 31.823 0.001 0.000 1.052 62 V HN 1.059 nan 8.190 nan 0.000 0.491 63 V N 7.252 127.169 119.914 0.004 0.000 2.350 63 V HA 0.881 5.001 4.120 -0.000 0.000 0.276 63 V C -0.686 175.411 176.094 0.005 0.000 1.028 63 V CA 0.422 62.725 62.300 0.006 0.000 0.860 63 V CB 1.551 33.379 31.823 0.008 0.000 0.990 63 V HN 0.948 nan 8.190 nan 0.000 0.453 64 V N 5.721 125.638 119.914 0.005 0.000 3.147 64 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 64 V C -0.334 175.763 176.094 0.004 0.000 1.302 64 V CA -0.680 61.622 62.300 0.004 0.000 1.015 64 V CB 2.563 34.388 31.823 0.003 0.000 1.086 64 V HN 0.968 nan 8.190 nan 0.000 0.437 65 E N 2.766 122.968 120.200 0.005 0.000 2.404 65 E HA 0.577 4.927 4.350 -0.000 0.000 0.261 65 E C -0.228 176.374 176.600 0.004 0.000 1.074 65 E CA 0.282 56.685 56.400 0.005 0.000 0.917 65 E CB 1.405 31.108 29.700 0.005 0.000 0.965 65 E HN 0.999 nan 8.360 nan 0.000 0.433 66 A N 3.286 126.108 122.820 0.003 0.000 2.398 66 A HA 0.518 4.838 4.320 -0.000 0.000 0.301 66 A C -2.358 175.228 177.584 0.003 0.000 1.041 66 A CA -1.257 50.781 52.037 0.002 0.000 0.711 66 A CB 0.862 19.863 19.000 0.001 0.000 1.240 66 A HN 0.478 nan 8.150 nan 0.000 0.420 67 P HA 0.583 nan 4.420 nan 0.000 0.276 67 P C -1.108 176.194 177.300 0.003 0.000 1.244 67 P CA -0.214 62.888 63.100 0.004 0.000 0.801 67 P CB 0.860 32.562 31.700 0.004 0.000 1.006 68 K N 1.181 121.583 120.400 0.004 0.000 2.468 68 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 68 K C -0.949 175.655 176.600 0.006 0.000 0.932 68 K CA -0.925 55.365 56.287 0.004 0.000 0.794 68 K CB 2.336 34.838 32.500 0.004 0.000 1.241 68 K HN 0.413 nan 8.250 nan 0.000 0.428 69 K N -0.059 120.344 120.400 0.006 0.000 2.985 69 K HA -0.129 4.191 4.320 -0.000 0.000 0.599 69 K C -1.324 175.281 176.600 0.010 0.000 2.574 69 K CA 0.636 56.928 56.287 0.008 0.000 1.987 69 K CB -0.508 31.997 32.500 0.009 0.000 2.747 69 K HN 0.834 nan 8.250 nan 0.000 0.148 70 A N 0.433 123.260 122.820 0.012 0.000 2.511 70 A HA 0.655 4.975 4.320 -0.000 0.000 0.292 70 A C -1.567 176.030 177.584 0.021 0.000 1.045 70 A CA 0.091 52.137 52.037 0.015 0.000 0.870 70 A CB 1.546 20.554 19.000 0.013 0.000 1.361 70 A HN 1.200 nan 8.150 nan 0.000 0.396 71 A N 1.989 124.823 122.820 0.024 0.000 2.398 71 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 71 A C 0.127 177.733 177.584 0.036 0.000 1.041 71 A CA 0.304 52.361 52.037 0.033 0.000 0.711 71 A CB 1.242 20.260 19.000 0.031 0.000 1.240 71 A HN 1.453 nan 8.150 nan 0.000 0.420 72 Q N -0.303 119.528 119.800 0.052 0.000 7.859 72 Q HA -0.158 4.182 4.340 -0.000 0.000 0.365 72 Q C -1.382 174.654 176.000 0.059 0.000 1.024 72 Q CA 0.870 56.705 55.803 0.053 0.000 0.536 72 Q CB -1.675 27.081 28.738 0.031 0.000 0.163 72 Q HN 0.614 nan 8.270 nan 0.000 0.892 73 P HA -0.086 nan 4.420 nan 0.000 0.217 73 P C 1.346 178.675 177.300 0.048 0.000 1.154 73 P CA 2.252 65.376 63.100 0.041 0.000 0.841 73 P CB -0.204 31.512 31.700 0.027 0.000 0.788 74 S N -0.033 115.692 115.700 0.043 0.000 2.383 74 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 74 S C 1.964 176.595 174.600 0.051 0.000 1.026 74 S CA 0.840 59.059 58.200 0.033 0.000 0.981 74 S CB -1.169 62.042 63.200 0.017 0.000 0.818 74 S HN 0.174 nan 8.310 nan 0.000 0.472 75 E N 1.310 121.571 120.200 0.103 0.000 2.012 75 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 75 E C 2.292 179.095 176.600 0.337 0.000 1.007 75 E CA 1.761 58.298 56.400 0.228 0.000 0.816 75 E CB -0.705 29.193 29.700 0.329 0.000 0.762 75 E HN 0.555 nan 8.360 nan 0.000 0.451 76 T N 1.565 116.261 114.554 0.237 0.000 2.685 76 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 76 T C 1.825 176.620 174.700 0.158 0.000 1.034 76 T CA 1.167 63.378 62.100 0.185 0.000 1.149 76 T CB -0.218 68.703 68.868 0.088 0.000 0.860 76 T HN -0.032 nan 8.240 nan 0.000 0.449 77 L N 0.157 121.442 121.223 0.103 0.000 2.072 77 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 77 L C 2.376 179.273 176.870 0.045 0.000 1.079 77 L CA 1.017 55.895 54.840 0.063 0.000 0.752 77 L CB -0.743 41.337 42.059 0.036 0.000 0.906 77 L HN 0.121 nan 8.230 nan 0.000 0.436 78 V N -1.572 118.350 119.914 0.013 0.000 3.630 78 V HA -0.043 4.077 4.120 -0.000 0.000 0.273 78 V C 1.499 177.469 176.094 -0.208 0.000 1.248 78 V CA 0.784 63.027 62.300 -0.095 0.000 1.170 78 V CB -0.422 31.308 31.823 -0.154 0.000 0.899 78 V HN 0.295 nan 8.190 nan 0.000 0.457 79 F N -0.349 119.607 119.950 0.010 0.000 2.559 79 F HA 0.290 4.817 4.527 -0.000 0.000 0.286 79 F C 2.271 178.079 175.800 0.014 0.000 1.108 79 F CA 0.881 58.888 58.000 0.013 0.000 1.436 79 F CB -0.204 38.803 39.000 0.011 0.000 1.130 79 F HN 0.235 nan 8.300 nan 0.000 0.584 80 G N -0.426 108.481 108.800 0.178 0.000 2.404 80 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 80 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 80 G C 1.758 176.700 174.900 0.071 0.000 1.174 80 G CA 1.114 46.279 45.100 0.108 0.000 0.780 80 G HN 0.244 nan 8.290 nan 0.000 0.537 81 V N 2.158 122.099 119.914 0.046 0.000 2.453 81 V HA -0.000 4.120 4.120 -0.000 0.000 0.247 81 V C 0.405 176.512 176.094 0.023 0.000 1.048 81 V CA 2.133 64.449 62.300 0.026 0.000 1.049 81 V CB -0.284 31.544 31.823 0.008 0.000 0.672 81 V HN 0.333 nan 8.190 nan 0.000 0.457 82 P HA -0.124 nan 4.420 nan 0.000 0.221 82 P C 1.603 178.937 177.300 0.056 0.000 1.155 82 P CA 1.227 64.336 63.100 0.015 0.000 0.812 82 P CB -0.010 31.676 31.700 -0.024 0.000 0.801 83 Q N 0.479 120.331 119.800 0.086 0.000 2.096 83 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 83 Q C 2.273 178.332 176.000 0.099 0.000 0.982 83 Q CA 1.635 57.505 55.803 0.111 0.000 0.850 83 Q CB -0.349 28.462 28.738 0.121 0.000 0.901 83 Q HN 0.333 nan 8.270 nan 0.000 0.422 84 K N -0.384 120.060 120.400 0.074 0.000 2.057 84 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 84 K C 2.172 178.811 176.600 0.064 0.000 1.050 84 K CA 1.593 57.918 56.287 0.064 0.000 0.935 84 K CB -0.074 32.454 32.500 0.046 0.000 0.715 84 K HN 0.144 nan 8.250 nan 0.000 0.439 85 T N 1.686 116.270 114.554 0.051 0.000 2.788 85 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 85 T C 1.743 176.468 174.700 0.043 0.000 1.044 85 T CA 0.958 63.078 62.100 0.035 0.000 1.139 85 T CB -0.118 68.758 68.868 0.015 0.000 0.867 85 T HN -0.022 nan 8.240 nan 0.000 0.454 86 L N 0.390 121.659 121.223 0.077 0.000 2.027 86 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 86 L C 2.225 179.244 176.870 0.249 0.000 1.074 86 L CA 1.211 56.117 54.840 0.110 0.000 0.745 86 L CB -1.010 41.171 42.059 0.204 0.000 0.898 86 L HN 0.167 nan 8.230 nan 0.000 0.433 87 L N -1.324 120.067 121.223 0.280 0.000 2.081 87 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 87 L C 2.323 179.318 176.870 0.209 0.000 1.080 87 L CA 1.438 56.450 54.840 0.286 0.000 0.754 87 L CB -0.893 41.248 42.059 0.136 0.000 0.893 87 L HN 0.167 nan 8.230 nan 0.000 0.433 88 L N -0.863 120.430 121.223 0.118 0.000 2.141 88 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 88 L C 2.488 179.385 176.870 0.046 0.000 1.094 88 L CA 1.860 56.742 54.840 0.069 0.000 0.763 88 L CB -1.591 40.492 42.059 0.038 0.000 0.908 88 L HN 0.291 nan 8.230 nan 0.000 0.437 89 G N -1.432 107.372 108.800 0.005 0.000 2.421 89 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 89 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 89 G C 1.574 176.403 174.900 -0.118 0.000 1.171 89 G CA 0.555 45.593 45.100 -0.104 0.000 0.775 89 G HN 0.300 nan 8.290 nan 0.000 0.543 90 F N 1.530 121.483 119.950 0.006 0.000 2.126 90 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 90 F C 2.957 178.759 175.800 0.005 0.000 1.096 90 F CA 1.060 59.063 58.000 0.006 0.000 1.255 90 F CB -0.496 38.508 39.000 0.007 0.000 0.997 90 F HN 0.199 nan 8.300 nan 0.000 0.479 91 G N -0.335 108.578 108.800 0.189 0.000 2.442 91 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 91 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 91 G C 1.982 176.919 174.900 0.062 0.000 1.141 91 G CA 0.901 46.064 45.100 0.104 0.000 0.763 91 G HN 0.514 nan 8.290 nan 0.000 0.554 92 G N 0.530 109.354 108.800 0.039 0.000 2.394 92 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.215 92 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.215 92 G C 1.665 176.571 174.900 0.009 0.000 1.165 92 G CA 0.628 45.736 45.100 0.014 0.000 0.784 92 G HN 0.329 nan 8.290 nan 0.000 0.535 93 L N -0.100 121.126 121.223 0.004 0.000 2.156 93 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 93 L C 2.622 179.513 176.870 0.035 0.000 1.095 93 L CA 0.700 55.542 54.840 0.003 0.000 0.770 93 L CB -0.537 41.505 42.059 -0.028 0.000 0.914 93 L HN 0.081 nan 8.230 nan 0.000 0.439 94 L N -1.573 119.688 121.223 0.063 0.000 2.027 94 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 94 L C 2.529 179.422 176.870 0.038 0.000 1.074 94 L CA 1.315 56.192 54.840 0.061 0.000 0.745 94 L CB -1.000 41.105 42.059 0.075 0.000 0.898 94 L HN 0.075 nan 8.230 nan 0.000 0.433 95 V N -0.930 119.003 119.914 0.032 0.000 2.490 95 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 95 V C 2.335 178.438 176.094 0.016 0.000 1.061 95 V CA 1.312 63.625 62.300 0.022 0.000 1.064 95 V CB -0.039 31.795 31.823 0.019 0.000 0.670 95 V HN 0.297 nan 8.190 nan 0.000 0.461 96 L N 0.753 121.985 121.223 0.014 0.000 2.109 96 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 96 L C 2.588 179.464 176.870 0.011 0.000 1.086 96 L CA 2.118 56.963 54.840 0.009 0.000 0.760 96 L CB -1.483 40.578 42.059 0.003 0.000 0.910 96 L HN 0.371 nan 8.230 nan 0.000 0.437 97 G N -1.171 107.639 108.800 0.016 0.000 2.403 97 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 97 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 97 G C 1.510 176.420 174.900 0.016 0.000 1.154 97 G CA 0.352 45.463 45.100 0.018 0.000 0.784 97 G HN 0.225 nan 8.290 nan 0.000 0.538 98 L N 0.283 121.517 121.223 0.017 0.000 2.156 98 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 98 L C 2.816 179.693 176.870 0.011 0.000 1.095 98 L CA 0.721 55.569 54.840 0.015 0.000 0.770 98 L CB -0.586 41.482 42.059 0.016 0.000 0.914 98 L HN 0.125 nan 8.230 nan 0.000 0.439 99 V N -0.917 119.003 119.914 0.010 0.000 2.667 99 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 99 V C 2.324 178.422 176.094 0.006 0.000 1.065 99 V CA 1.282 63.586 62.300 0.008 0.000 1.083 99 V CB -0.023 31.804 31.823 0.007 0.000 0.692 99 V HN 0.403 nan 8.190 nan 0.000 0.468 100 M N -0.875 118.729 119.600 0.007 0.000 2.229 100 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 100 M C 2.267 178.570 176.300 0.006 0.000 1.063 100 M CA 1.666 56.969 55.300 0.006 0.000 1.114 100 M CB -0.305 32.299 32.600 0.006 0.000 1.387 100 M HN 0.225 nan 8.290 nan 0.000 0.420 101 R N -0.186 120.319 120.500 0.007 0.000 2.115 101 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 101 R C 2.359 178.662 176.300 0.006 0.000 1.111 101 R CA 1.274 57.378 56.100 0.007 0.000 0.976 101 R CB -0.636 29.669 30.300 0.008 0.000 0.870 101 R HN 0.457 nan 8.270 nan 0.000 0.445 102 G N 0.984 109.787 108.800 0.006 0.000 2.443 102 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 102 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 102 G C 1.036 175.939 174.900 0.004 0.000 1.131 102 G CA 0.454 45.557 45.100 0.005 0.000 0.775 102 G HN 0.246 nan 8.290 nan 0.000 0.547 103 N N 0.401 119.103 118.700 0.004 0.000 2.461 103 N HA 0.091 4.831 4.740 -0.000 0.000 0.188 103 N C 1.006 176.518 175.510 0.003 0.000 1.134 103 N CA 0.187 53.239 53.050 0.003 0.000 0.878 103 N CB 0.239 38.728 38.487 0.003 0.000 0.972 103 N HN 0.392 nan 8.380 nan 0.000 0.456 104 K N 0.000 120.402 120.400 0.003 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 104 K CA 0.000 56.289 56.287 0.003 0.000 0.838 104 K CB 0.000 32.502 32.500 0.004 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543