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 2gnn_1_C DATA FIRST_RESID 11 DATA SEQUENCE DSNTKGWSEV LKGSEcKPRP IVVPVSETHP EXXSQRFNPP CVTLMRcGGC DATA SEQUENCE cNDESLEcVP TEEVNVTMEL LGXXXXXXXX MQRLSFVEHK KcDcRPRFTT 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.305 176.300 0.008 0.000 2.045 11 D CA 0.000 54.004 54.000 0.006 0.000 0.868 11 D CB 0.000 40.804 40.800 0.006 0.000 0.688 12 S N 2.130 117.835 115.700 0.008 0.000 2.515 12 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 12 S C 0.904 175.510 174.600 0.010 0.000 0.987 12 S CA 0.283 58.488 58.200 0.009 0.000 0.936 12 S CB -0.141 63.064 63.200 0.007 0.000 0.766 12 S HN 0.410 nan 8.310 nan 0.000 0.528 13 N N 2.391 121.097 118.700 0.010 0.000 3.111 13 N HA 0.087 4.827 4.740 -0.000 0.000 0.302 13 N C -0.695 174.824 175.510 0.014 0.000 1.317 13 N CA 0.284 53.340 53.050 0.011 0.000 1.151 13 N CB 0.294 38.786 38.487 0.009 0.000 1.456 13 N HN 0.248 nan 8.380 nan 0.000 0.547 14 T N -0.341 114.223 114.554 0.017 0.000 2.928 14 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 14 T C -0.895 173.823 174.700 0.030 0.000 1.000 14 T CA -0.725 61.389 62.100 0.023 0.000 0.989 14 T CB 0.872 69.752 68.868 0.020 0.000 1.005 14 T HN -0.000 nan 8.240 nan 0.000 0.442 15 K N 3.123 123.546 120.400 0.039 0.000 2.240 15 K HA 0.562 4.882 4.320 -0.000 0.000 0.271 15 K C 0.699 177.345 176.600 0.076 0.000 1.018 15 K CA -0.831 55.485 56.287 0.049 0.000 0.874 15 K CB 1.688 34.216 32.500 0.047 0.000 1.098 15 K HN 0.695 nan 8.250 nan 0.000 0.458 16 G N 1.046 109.897 108.800 0.084 0.000 2.580 16 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.278 16 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.278 16 G C 0.454 175.482 174.900 0.214 0.000 1.212 16 G CA -0.659 44.519 45.100 0.130 0.000 0.939 16 G HN 0.953 nan 8.290 nan 0.000 0.513 17 W N 0.059 121.359 121.300 0.001 0.000 2.318 17 W HA -0.233 4.427 4.660 -0.000 0.000 0.313 17 W C 2.331 178.851 176.519 0.001 0.000 1.221 17 W CA 1.420 58.766 57.345 0.001 0.000 1.266 17 W CB 0.008 29.469 29.460 0.001 0.000 1.150 17 W HN 0.507 nan 8.180 nan 0.000 0.496 18 S N -0.011 115.686 115.700 -0.005 0.000 2.368 18 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 18 S C 1.506 176.025 174.600 -0.135 0.000 1.029 18 S CA 1.685 59.782 58.200 -0.173 0.000 0.988 18 S CB -0.582 62.575 63.200 -0.073 0.000 0.838 18 S HN 0.424 nan 8.310 nan 0.000 0.462 19 E N 1.030 121.205 120.200 -0.042 0.000 2.110 19 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 19 E C 1.880 178.458 176.600 -0.036 0.000 0.988 19 E CA 1.029 57.411 56.400 -0.029 0.000 0.804 19 E CB -0.060 29.644 29.700 0.006 0.000 0.745 19 E HN 0.270 nan 8.360 nan 0.000 0.458 20 V N 1.282 121.190 119.914 -0.011 0.000 2.261 20 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 20 V C 2.475 178.507 176.094 -0.103 0.000 1.047 20 V CA 1.677 63.980 62.300 0.005 0.000 1.015 20 V CB -0.481 31.438 31.823 0.160 0.000 0.642 20 V HN 0.350 nan 8.190 nan 0.000 0.446 21 L N -0.254 120.795 121.223 -0.291 0.000 2.012 21 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 21 L C 2.621 179.376 176.870 -0.192 0.000 1.073 21 L CA 2.091 56.724 54.840 -0.345 0.000 0.748 21 L CB -0.693 41.023 42.059 -0.570 0.000 0.891 21 L HN 0.315 nan 8.230 nan 0.000 0.431 22 K N 0.237 120.543 120.400 -0.158 0.000 2.074 22 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 22 K C 1.903 178.462 176.600 -0.067 0.000 1.048 22 K CA 1.650 57.879 56.287 -0.098 0.000 0.926 22 K CB -0.333 32.122 32.500 -0.075 0.000 0.713 22 K HN 0.388 nan 8.250 nan 0.000 0.444 23 G N -0.227 108.539 108.800 -0.056 0.000 2.650 23 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 23 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 23 G C 1.318 176.202 174.900 -0.027 0.000 1.136 23 G CA 0.743 45.824 45.100 -0.032 0.000 0.789 23 G HN 0.475 nan 8.290 nan 0.000 0.536 24 S N -0.240 115.436 115.700 -0.041 0.000 2.528 24 S HA 0.151 4.621 4.470 -0.000 0.000 0.219 24 S C 0.656 175.239 174.600 -0.029 0.000 0.985 24 S CA -0.243 57.939 58.200 -0.029 0.000 0.914 24 S CB 0.088 63.267 63.200 -0.035 0.000 0.776 24 S HN 0.464 nan 8.310 nan 0.000 0.526 25 E N 1.168 121.344 120.200 -0.040 0.000 2.467 25 E HA 0.026 4.376 4.350 -0.000 0.000 0.264 25 E C -0.136 176.454 176.600 -0.017 0.000 1.020 25 E CA -0.060 56.320 56.400 -0.035 0.000 0.945 25 E CB 0.383 30.060 29.700 -0.038 0.000 0.942 25 E HN 0.453 nan 8.360 nan 0.000 0.449 26 c N 5.511 124.104 118.600 -0.012 0.000 2.619 26 c HA 0.265 4.835 4.570 -0.000 0.000 0.389 26 c C -0.226 173.865 174.090 0.001 0.000 1.314 26 c CA -0.041 56.288 56.329 -0.001 0.000 1.678 26 c CB -1.951 40.559 42.510 0.001 0.000 2.398 26 c HN 0.699 nan 8.230 nan 0.000 0.582 27 K N 4.896 125.302 120.400 0.009 0.000 2.615 27 K HA 0.611 4.931 4.320 -0.000 0.000 0.291 27 K C -3.433 173.184 176.600 0.028 0.000 1.017 27 K CA -1.532 54.762 56.287 0.012 0.000 0.882 27 K CB 0.731 33.231 32.500 0.000 0.000 1.522 27 K HN 0.152 nan 8.250 nan 0.000 0.412 28 P HA 0.229 nan 4.420 nan 0.000 0.271 28 P C -1.289 176.018 177.300 0.013 0.000 1.220 28 P CA -0.263 62.863 63.100 0.044 0.000 0.768 28 P CB 0.549 32.279 31.700 0.050 0.000 0.848 29 R N 3.962 124.462 120.500 -0.000 0.000 2.686 29 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 29 R C -2.591 173.688 176.300 -0.035 0.000 0.978 29 R CA -2.276 53.815 56.100 -0.015 0.000 0.897 29 R CB 1.857 32.151 30.300 -0.011 0.000 1.192 29 R HN 0.328 nan 8.270 nan 0.000 0.457 30 P HA 0.162 nan 4.420 nan 0.000 0.276 30 P C -0.765 176.502 177.300 -0.055 0.000 1.230 30 P CA -0.044 63.024 63.100 -0.053 0.000 0.776 30 P CB 0.612 32.285 31.700 -0.046 0.000 0.888 31 I N 0.007 120.534 120.570 -0.072 0.000 2.730 31 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 31 I C -0.853 175.217 176.117 -0.078 0.000 1.089 31 I CA -1.518 59.742 61.300 -0.066 0.000 1.041 31 I CB 2.391 40.354 38.000 -0.062 0.000 1.235 31 I HN -0.085 nan 8.210 nan 0.000 0.423 32 V N 5.609 125.486 119.914 -0.062 0.000 2.461 32 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 32 V C 0.112 176.171 176.094 -0.059 0.000 1.047 32 V CA -0.310 61.951 62.300 -0.065 0.000 0.955 32 V CB 1.110 32.906 31.823 -0.046 0.000 0.988 32 V HN 0.557 nan 8.190 nan 0.000 0.471 33 V N 6.653 126.523 119.914 -0.075 0.000 2.588 33 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 33 V C -2.594 173.482 176.094 -0.030 0.000 1.042 33 V CA -2.225 60.048 62.300 -0.046 0.000 0.877 33 V CB 2.151 33.946 31.823 -0.046 0.000 0.996 33 V HN 0.694 nan 8.190 nan 0.000 0.425 34 P HA 0.203 nan 4.420 nan 0.000 0.276 34 P C 0.923 178.257 177.300 0.056 0.000 1.235 34 P CA 0.030 63.147 63.100 0.028 0.000 0.772 34 P CB 1.122 32.847 31.700 0.042 0.000 0.871 35 V N 2.804 122.741 119.914 0.040 0.000 2.343 35 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 35 V C 2.304 178.432 176.094 0.056 0.000 1.051 35 V CA 2.793 65.103 62.300 0.017 0.000 1.036 35 V CB -1.394 30.319 31.823 -0.184 0.000 0.654 35 V HN 0.674 nan 8.190 nan 0.000 0.451 36 S N -0.290 115.489 115.700 0.132 0.000 2.419 36 S HA -0.268 4.202 4.470 -0.000 0.000 0.233 36 S C 1.894 176.579 174.600 0.142 0.000 1.016 36 S CA 1.720 60.037 58.200 0.196 0.000 0.974 36 S CB -0.417 62.907 63.200 0.207 0.000 0.786 36 S HN 0.770 nan 8.310 nan 0.000 0.492 37 E N 1.515 121.782 120.200 0.111 0.000 2.072 37 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 37 E C 2.150 178.804 176.600 0.091 0.000 0.982 37 E CA 1.646 58.098 56.400 0.087 0.000 0.803 37 E CB -0.372 29.367 29.700 0.066 0.000 0.755 37 E HN 0.837 nan 8.360 nan 0.000 0.453 38 T N -2.095 112.543 114.554 0.140 0.000 2.904 38 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 38 T C 0.501 175.210 174.700 0.016 0.000 1.059 38 T CA 0.931 63.117 62.100 0.143 0.000 1.137 38 T CB -0.283 68.798 68.868 0.355 0.000 0.879 38 T HN 0.119 nan 8.240 nan 0.000 0.467 39 H N 1.899 120.960 119.070 -0.016 0.000 2.530 39 H HA 0.411 4.967 4.556 0.000 0.000 0.246 39 H C -2.618 172.730 175.328 0.032 0.000 1.346 39 H CA -2.365 53.664 56.048 -0.032 0.000 1.424 39 H CB 1.226 30.930 29.762 -0.098 0.000 1.445 39 H HN 0.227 nan 8.280 nan 0.000 0.511 40 P HA -0.020 nan 4.420 nan 0.000 0.269 40 P C -0.169 177.177 177.300 0.077 0.000 1.601 40 P CA 0.288 63.435 63.100 0.078 0.000 0.831 40 P CB 0.212 31.934 31.700 0.038 0.000 1.688 45 Q N -0.328 119.412 119.800 -0.099 0.000 2.776 45 Q HA 0.567 4.907 4.340 -0.000 0.000 0.347 45 Q C -1.595 174.201 176.000 -0.340 0.000 0.749 45 Q CA -1.198 54.452 55.803 -0.255 0.000 0.866 45 Q CB 0.678 29.201 28.738 -0.359 0.000 1.270 45 Q HN 0.455 nan 8.270 nan 0.000 0.512 46 R N 0.097 120.387 120.500 -0.350 0.000 2.401 46 R HA 0.417 4.757 4.340 -0.000 0.000 0.299 46 R C -1.231 174.809 176.300 -0.433 0.000 1.064 46 R CA 0.318 56.263 56.100 -0.258 0.000 1.000 46 R CB 0.212 30.416 30.300 -0.160 0.000 0.973 46 R HN 0.279 nan 8.270 nan 0.000 0.438 47 F N 1.555 121.509 119.950 0.006 0.000 2.529 47 F HA 0.278 4.805 4.527 -0.000 0.000 0.320 47 F C 0.000 175.803 175.800 0.005 0.000 1.118 47 F CA -1.103 56.900 58.000 0.005 0.000 0.915 47 F CB 1.923 40.929 39.000 0.011 0.000 1.161 47 F HN 0.388 nan 8.300 nan 0.000 0.445 48 N N 4.047 122.884 118.700 0.229 0.000 2.504 48 N HA 0.516 5.256 4.740 -0.000 0.000 0.280 48 N C -3.107 172.460 175.510 0.096 0.000 1.052 48 N CA -2.108 51.014 53.050 0.120 0.000 0.887 48 N CB 1.942 40.471 38.487 0.071 0.000 1.323 48 N HN 0.055 nan 8.380 nan 0.000 0.509 49 P HA 0.182 nan 4.420 nan 0.000 0.269 49 P C -2.020 175.325 177.300 0.075 0.000 1.215 49 P CA -1.030 62.097 63.100 0.046 0.000 0.780 49 P CB 0.489 32.193 31.700 0.006 0.000 0.898 50 P HA 0.002 nan 4.420 nan 0.000 0.241 50 P C -0.099 177.230 177.300 0.048 0.000 1.191 50 P CA 0.615 63.775 63.100 0.100 0.000 0.771 50 P CB -0.075 31.674 31.700 0.082 0.000 0.929 51 C N -2.643 116.659 119.300 0.004 0.000 3.090 51 C HA 0.806 5.266 4.460 -0.000 0.000 0.305 51 C C -0.920 174.014 174.990 -0.092 0.000 1.292 51 C CA -0.953 58.043 59.018 -0.037 0.000 1.482 51 C CB 1.674 29.398 27.740 -0.026 0.000 1.897 51 C HN -0.056 nan 8.230 nan 0.000 0.469 52 V N 1.346 121.167 119.914 -0.156 0.000 2.925 52 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 52 V C -0.055 175.897 176.094 -0.236 0.000 1.104 52 V CA -0.028 62.118 62.300 -0.256 0.000 0.954 52 V CB 2.737 34.250 31.823 -0.516 0.000 1.022 52 V HN 1.063 nan 8.190 nan 0.000 0.427 53 T N 5.972 120.398 114.554 -0.214 0.000 2.743 53 T HA 0.639 4.989 4.350 -0.000 0.000 0.293 53 T C -0.449 174.130 174.700 -0.201 0.000 0.945 53 T CA -0.083 61.916 62.100 -0.169 0.000 1.030 53 T CB 0.189 68.988 68.868 -0.114 0.000 0.912 53 T HN 0.329 nan 8.240 nan 0.000 0.483 54 L N 3.426 124.540 121.223 -0.182 0.000 2.362 54 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 54 L C 0.088 176.878 176.870 -0.133 0.000 1.002 54 L CA -1.244 53.494 54.840 -0.171 0.000 0.818 54 L CB 1.729 43.678 42.059 -0.183 0.000 1.298 54 L HN 0.340 nan 8.230 nan 0.000 0.420 55 M N 3.601 123.136 119.600 -0.108 0.000 2.184 55 M HA 0.339 4.819 4.480 -0.000 0.000 0.351 55 M C -0.336 175.860 176.300 -0.173 0.000 1.395 55 M CA 0.252 55.499 55.300 -0.088 0.000 1.117 55 M CB 0.263 32.845 32.600 -0.031 0.000 1.708 55 M HN 0.448 nan 8.290 nan 0.000 0.468 56 R N 1.364 121.762 120.500 -0.171 0.000 2.771 56 R HA 0.449 4.789 4.340 -0.000 0.000 0.274 56 R C -1.241 175.067 176.300 0.013 0.000 0.987 56 R CA -0.576 55.344 56.100 -0.300 0.000 0.908 56 R CB 1.841 31.951 30.300 -0.317 0.000 1.213 56 R HN 0.696 nan 8.270 nan 0.000 0.468 57 c N 1.304 120.071 118.600 0.278 0.000 2.648 57 c HA 0.655 5.225 4.570 -0.000 0.000 0.419 57 c C 1.158 175.304 174.090 0.093 0.000 1.352 57 c CA 0.268 56.709 56.329 0.186 0.000 1.816 57 c CB -0.100 42.527 42.510 0.195 0.000 2.598 57 c HN 0.860 nan 8.230 nan 0.000 0.598 58 G N 0.989 109.819 108.800 0.050 0.000 2.600 58 G HA2 0.802 4.762 3.960 -0.000 0.000 0.293 58 G HA3 0.802 4.762 3.960 -0.000 0.000 0.293 58 G C -0.624 174.287 174.900 0.018 0.000 1.408 58 G CA 0.419 45.537 45.100 0.031 0.000 0.782 58 G HN 1.584 nan 8.290 nan 0.000 0.482 59 G N -2.116 106.692 108.800 0.013 0.000 2.331 59 G HA2 0.483 4.443 3.960 -0.000 0.000 0.479 59 G HA3 0.483 4.443 3.960 -0.000 0.000 0.479 59 G C -0.302 174.604 174.900 0.009 0.000 1.262 59 G CA 0.337 45.440 45.100 0.006 0.000 1.029 59 G HN 2.386 nan 8.290 nan 0.000 0.487 60 C N -1.620 117.683 119.300 0.005 0.000 2.712 60 C HA 0.842 5.302 4.460 -0.000 0.000 0.308 60 C C 0.788 175.781 174.990 0.005 0.000 1.201 60 C CA -0.884 58.140 59.018 0.009 0.000 1.554 60 C CB 0.620 28.368 27.740 0.014 0.000 2.117 60 C HN 1.134 nan 8.230 nan 0.000 0.480 61 c N 2.719 121.324 118.600 0.009 0.000 2.443 61 c HA 0.345 4.915 4.570 -0.000 0.000 0.369 61 c C 2.268 176.364 174.090 0.010 0.000 1.241 61 c CA -0.082 56.251 56.329 0.007 0.000 2.413 61 c CB 0.543 43.059 42.510 0.010 0.000 2.451 61 c HN 1.070 nan 8.230 nan 0.000 0.595 62 N N 1.153 119.857 118.700 0.007 0.000 2.223 62 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 62 N C 0.037 175.557 175.510 0.017 0.000 1.016 62 N CA 1.527 54.584 53.050 0.013 0.000 0.863 62 N CB 0.051 38.543 38.487 0.009 0.000 0.983 62 N HN 0.797 nan 8.380 nan 0.000 0.429 63 D N 0.224 120.632 120.400 0.015 0.000 2.649 63 D HA 0.021 4.661 4.640 -0.000 0.000 0.249 63 D C 0.816 177.125 176.300 0.015 0.000 1.112 63 D CA -0.335 53.674 54.000 0.015 0.000 0.850 63 D CB 1.556 42.364 40.800 0.013 0.000 1.399 63 D HN 0.198 nan 8.370 nan 0.000 0.503 64 E N 1.618 121.827 120.200 0.015 0.000 2.333 64 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 64 E C 1.030 177.638 176.600 0.014 0.000 1.007 64 E CA 0.738 57.147 56.400 0.015 0.000 0.845 64 E CB -0.161 29.547 29.700 0.013 0.000 0.766 64 E HN 0.296 nan 8.360 nan 0.000 0.507 65 S N 0.163 115.871 115.700 0.013 0.000 2.593 65 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 65 S C 1.004 175.615 174.600 0.019 0.000 0.966 65 S CA -0.402 57.806 58.200 0.014 0.000 0.914 65 S CB -0.258 62.949 63.200 0.011 0.000 0.776 65 S HN 0.140 nan 8.310 nan 0.000 0.523 66 L N 0.902 122.136 121.223 0.019 0.000 2.322 66 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 66 L C -0.040 176.844 176.870 0.023 0.000 1.012 66 L CA -0.622 54.231 54.840 0.021 0.000 0.815 66 L CB 1.744 43.812 42.059 0.016 0.000 1.295 66 L HN 0.204 nan 8.230 nan 0.000 0.438 67 E N 0.196 120.411 120.200 0.026 0.000 2.293 67 E HA 0.205 4.555 4.350 -0.000 0.000 0.270 67 E C -1.641 174.972 176.600 0.021 0.000 0.879 67 E CA -0.647 55.770 56.400 0.028 0.000 0.756 67 E CB 2.658 32.382 29.700 0.039 0.000 1.208 67 E HN 0.642 nan 8.360 nan 0.000 0.428 68 c N 5.704 124.316 118.600 0.022 0.000 2.416 68 c HA 0.486 5.056 4.570 -0.000 0.000 0.355 68 c C -0.047 174.055 174.090 0.020 0.000 1.211 68 c CA -0.289 56.051 56.329 0.018 0.000 1.699 68 c CB -1.808 40.715 42.510 0.022 0.000 2.310 68 c HN 0.392 nan 8.230 nan 0.000 0.539 69 V N 4.949 124.862 119.914 -0.001 0.000 2.864 69 V HA 0.806 4.926 4.120 -0.000 0.000 0.314 69 V C -2.589 173.455 176.094 -0.085 0.000 1.073 69 V CA -2.302 59.981 62.300 -0.028 0.000 0.956 69 V CB 1.859 33.664 31.823 -0.029 0.000 1.023 69 V HN 0.684 nan 8.190 nan 0.000 0.435 70 P HA 0.241 nan 4.420 nan 0.000 0.276 70 P C 0.387 177.564 177.300 -0.205 0.000 1.235 70 P CA 0.229 63.128 63.100 -0.334 0.000 0.772 70 P CB 1.343 32.484 31.700 -0.932 0.000 0.871 71 T N -1.009 113.464 114.554 -0.135 0.000 3.001 71 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 71 T C 0.336 174.989 174.700 -0.077 0.000 1.040 71 T CA 0.091 62.137 62.100 -0.090 0.000 0.985 71 T CB 0.221 69.055 68.868 -0.058 0.000 1.011 71 T HN 0.368 nan 8.240 nan 0.000 0.509 72 E N 0.652 120.803 120.200 -0.082 0.000 2.292 72 E HA 0.499 4.849 4.350 -0.000 0.000 0.272 72 E C -1.452 175.118 176.600 -0.049 0.000 0.881 72 E CA -0.564 55.804 56.400 -0.052 0.000 0.754 72 E CB 2.455 32.141 29.700 -0.024 0.000 1.201 72 E HN 0.387 nan 8.360 nan 0.000 0.425 73 E N 1.331 121.517 120.200 -0.023 0.000 2.275 73 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 73 E C -0.992 175.629 176.600 0.035 0.000 0.882 73 E CA -0.730 55.682 56.400 0.020 0.000 0.758 73 E CB 2.515 32.214 29.700 -0.001 0.000 1.195 73 E HN 0.298 nan 8.360 nan 0.000 0.419 74 V N -0.115 119.835 119.914 0.060 0.000 3.141 74 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 74 V C -0.755 175.376 176.094 0.062 0.000 1.157 74 V CA -1.082 61.247 62.300 0.047 0.000 1.041 74 V CB 2.172 34.019 31.823 0.039 0.000 1.071 74 V HN 0.496 nan 8.190 nan 0.000 0.441 75 N N 0.522 119.252 118.700 0.051 0.000 2.473 75 N HA 0.715 5.455 4.740 -0.000 0.000 0.291 75 N C -0.954 174.599 175.510 0.071 0.000 1.083 75 N CA -0.235 52.852 53.050 0.062 0.000 0.951 75 N CB 1.811 40.321 38.487 0.039 0.000 1.164 75 N HN 0.683 nan 8.380 nan 0.000 0.480 76 V N 1.298 121.278 119.914 0.110 0.000 2.588 76 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 76 V C -0.001 176.189 176.094 0.160 0.000 1.042 76 V CA -0.680 61.690 62.300 0.116 0.000 0.877 76 V CB 1.951 33.839 31.823 0.107 0.000 0.996 76 V HN 0.594 nan 8.190 nan 0.000 0.425 77 T N 6.532 121.150 114.554 0.108 0.000 2.837 77 T HA 0.707 5.057 4.350 -0.000 0.000 0.285 77 T C -0.287 174.485 174.700 0.119 0.000 0.984 77 T CA -0.285 61.877 62.100 0.105 0.000 1.049 77 T CB 0.911 69.808 68.868 0.049 0.000 0.947 77 T HN 0.503 nan 8.240 nan 0.000 0.472 78 M N 2.827 122.522 119.600 0.159 0.000 2.393 78 M HA 0.330 4.810 4.480 -0.000 0.000 0.299 78 M C -0.341 176.009 176.300 0.083 0.000 1.103 78 M CA -0.829 54.542 55.300 0.118 0.000 0.910 78 M CB 2.650 35.331 32.600 0.135 0.000 1.659 78 M HN 0.646 nan 8.290 nan 0.000 0.445 79 E N 4.122 124.350 120.200 0.047 0.000 2.227 79 E HA 0.725 5.074 4.350 -0.000 0.000 0.282 79 E C -1.538 175.084 176.600 0.037 0.000 1.015 79 E CA -0.620 55.802 56.400 0.036 0.000 0.823 79 E CB 1.444 31.162 29.700 0.028 0.000 1.081 79 E HN 0.594 nan 8.360 nan 0.000 0.396 80 L N 2.969 124.221 121.223 0.049 0.000 2.371 80 L HA 0.450 4.790 4.340 -0.000 0.000 0.262 80 L C -0.567 176.370 176.870 0.112 0.000 1.006 80 L CA -1.391 53.494 54.840 0.074 0.000 0.818 80 L CB 2.007 44.106 42.059 0.067 0.000 1.354 80 L HN 0.604 nan 8.230 nan 0.000 0.415 81 L N 1.253 122.543 121.223 0.113 0.000 2.281 81 L HA 0.807 5.147 4.340 -0.000 0.000 0.285 81 L C 0.045 176.990 176.870 0.126 0.000 1.074 81 L CA 0.406 55.304 54.840 0.096 0.000 0.817 81 L CB 0.799 42.892 42.059 0.057 0.000 1.168 81 L HN 0.719 nan 8.230 nan 0.000 0.434 92 Q N 2.147 121.986 119.800 0.065 0.000 2.456 92 Q HA 0.728 5.068 4.340 -0.000 0.000 0.284 92 Q C -1.318 174.701 176.000 0.032 0.000 1.061 92 Q CA -1.089 54.748 55.803 0.056 0.000 0.799 92 Q CB 3.022 31.818 28.738 0.096 0.000 1.445 92 Q HN 0.663 nan 8.270 nan 0.000 0.411 93 R N 1.049 121.555 120.500 0.010 0.000 2.393 93 R HA 0.626 4.966 4.340 -0.000 0.000 0.310 93 R C -0.996 175.271 176.300 -0.054 0.000 0.968 93 R CA -0.367 55.731 56.100 -0.004 0.000 0.867 93 R CB 1.043 31.346 30.300 0.004 0.000 1.124 93 R HN 0.399 nan 8.270 nan 0.000 0.450 94 L N 0.892 122.063 121.223 -0.086 0.000 2.381 94 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 94 L C -0.246 176.471 176.870 -0.255 0.000 0.997 94 L CA -0.842 53.837 54.840 -0.268 0.000 0.818 94 L CB 2.239 43.965 42.059 -0.555 0.000 1.310 94 L HN 0.514 nan 8.230 nan 0.000 0.416 95 S N 1.309 116.811 115.700 -0.329 0.000 2.475 95 S HA 0.811 5.281 4.470 -0.000 0.000 0.298 95 S C -1.031 173.307 174.600 -0.438 0.000 1.119 95 S CA -0.295 57.780 58.200 -0.207 0.000 1.085 95 S CB 0.554 63.706 63.200 -0.079 0.000 1.028 95 S HN 0.330 nan 8.310 nan 0.000 0.489 96 F N 1.971 121.954 119.950 0.055 0.000 2.603 96 F HA 0.568 5.095 4.527 -0.000 0.000 0.317 96 F C -0.292 175.520 175.800 0.020 0.000 1.066 96 F CA -0.969 57.058 58.000 0.045 0.000 0.941 96 F CB 1.703 40.717 39.000 0.024 0.000 1.291 96 F HN 0.220 nan 8.300 nan 0.000 0.472 97 V N 1.332 121.368 119.914 0.204 0.000 2.439 97 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 97 V C -0.320 175.849 176.094 0.125 0.000 1.039 97 V CA -0.650 61.734 62.300 0.140 0.000 0.913 97 V CB 1.327 33.222 31.823 0.120 0.000 0.983 97 V HN 0.700 nan 8.190 nan 0.000 0.460 98 E N 2.003 122.277 120.200 0.122 0.000 2.263 98 E HA 0.494 4.844 4.350 -0.000 0.000 0.264 98 E C -1.079 175.658 176.600 0.228 0.000 0.923 98 E CA -0.834 55.617 56.400 0.085 0.000 0.802 98 E CB 2.008 31.738 29.700 0.050 0.000 1.228 98 E HN 0.735 nan 8.360 nan 0.000 0.417 99 H N 1.516 120.590 119.070 0.008 0.000 2.504 99 H HA 0.237 4.793 4.556 -0.000 0.000 0.322 99 H C 0.299 175.626 175.328 -0.002 0.000 1.055 99 H CA -0.745 55.304 56.048 0.002 0.000 1.231 99 H CB 1.292 31.053 29.762 -0.000 0.000 1.417 99 H HN 0.147 nan 8.280 nan 0.000 0.472 100 K N 2.000 122.459 120.400 0.098 0.000 2.348 100 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 100 K C 0.322 176.939 176.600 0.029 0.000 1.052 100 K CA 0.364 56.681 56.287 0.050 0.000 1.004 100 K CB 1.035 33.553 32.500 0.030 0.000 0.873 100 K HN 0.487 nan 8.250 nan 0.000 0.523 101 K N -0.004 120.405 120.400 0.016 0.000 2.551 101 K HA 0.364 4.684 4.320 -0.000 0.000 0.269 101 K C -1.626 174.963 176.600 -0.018 0.000 0.949 101 K CA -0.575 55.710 56.287 -0.002 0.000 0.849 101 K CB 1.957 34.449 32.500 -0.013 0.000 1.411 101 K HN -0.049 nan 8.250 nan 0.000 0.432 102 c N 0.695 119.287 118.600 -0.013 0.000 3.080 102 c HA 0.702 5.272 4.570 -0.000 0.000 0.307 102 c C -1.281 172.798 174.090 -0.019 0.000 1.311 102 c CA -0.669 55.649 56.329 -0.019 0.000 1.533 102 c CB 1.719 44.233 42.510 0.008 0.000 1.970 102 c HN 0.969 nan 8.230 nan 0.000 0.467 103 D N -0.825 119.563 120.400 -0.020 0.000 2.717 103 D HA 0.391 5.031 4.640 -0.000 0.000 0.223 103 D C -1.286 175.008 176.300 -0.009 0.000 1.240 103 D CA -0.238 53.753 54.000 -0.015 0.000 0.801 103 D CB 1.348 42.136 40.800 -0.020 0.000 1.556 103 D HN 0.702 nan 8.370 nan 0.000 0.462 104 c N 3.633 122.230 118.600 -0.005 0.000 2.464 104 c HA 0.620 5.190 4.570 -0.000 0.000 0.370 104 c C 0.016 174.108 174.090 0.003 0.000 1.267 104 c CA -0.583 55.747 56.329 0.002 0.000 1.781 104 c CB -1.071 41.441 42.510 0.003 0.000 2.431 104 c HN 0.218 nan 8.230 nan 0.000 0.556 105 R N 3.112 123.617 120.500 0.008 0.000 2.750 105 R HA 0.483 4.823 4.340 -0.000 0.000 0.281 105 R C -2.819 173.497 176.300 0.026 0.000 0.972 105 R CA -2.395 53.712 56.100 0.012 0.000 0.912 105 R CB 0.870 31.173 30.300 0.006 0.000 1.187 105 R HN 0.305 nan 8.270 nan 0.000 0.464 106 P HA -0.014 nan 4.420 nan 0.000 0.266 106 P C -0.265 177.072 177.300 0.062 0.000 1.186 106 P CA 0.286 63.410 63.100 0.039 0.000 0.767 106 P CB 0.466 32.190 31.700 0.040 0.000 0.820 107 R N 1.891 122.426 120.500 0.058 0.000 2.489 107 R HA 0.149 4.489 4.340 -0.000 0.000 0.287 107 R C 0.137 176.508 176.300 0.119 0.000 1.053 107 R CA -0.279 55.867 56.100 0.076 0.000 1.036 107 R CB -0.073 30.251 30.300 0.039 0.000 0.966 107 R HN 0.416 nan 8.270 nan 0.000 0.432 108 F N 3.589 123.538 119.950 -0.001 0.000 2.471 108 F HA 0.071 4.598 4.527 0.000 0.000 0.365 108 F C 0.207 176.007 175.800 -0.000 0.000 1.095 108 F CA -0.151 57.848 58.000 -0.002 0.000 1.174 108 F CB 0.462 39.461 39.000 -0.003 0.000 1.105 108 F HN 0.452 nan 8.300 nan 0.000 0.535 109 T N 2.620 116.845 114.554 -0.548 0.000 2.885 109 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 109 T C -0.139 174.129 174.700 -0.721 0.000 1.019 109 T CA -0.615 61.165 62.100 -0.533 0.000 1.010 109 T CB 1.673 70.404 68.868 -0.229 0.000 1.022 109 T HN 0.542 nan 8.240 nan 0.000 0.466 110 T N 0.000 114.246 114.554 -0.514 0.000 3.816 110 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 110 T CA 0.000 61.897 62.100 -0.338 0.000 1.349 110 T CB 0.000 68.712 68.868 -0.259 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658