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 2vh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AXAcSFPPSE IPGSKEcLAE ALQKHQGFKK KSYALIcAYL NYKEDAENYE DATA SEQUENCE RAAEDFDSAV KcTGcKEGVD LHEGNPELIE EGFEKFLASL KIDRKALGSL DATA SEQUENCE cTLFQKLXAI PH 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 4 c N 2.852 121.334 118.600 -0.197 0.000 2.517 4 c HA 0.326 4.896 4.570 -0.001 0.000 0.403 4 c C 1.958 175.855 174.090 -0.322 0.000 1.467 4 c CA 0.966 57.074 56.329 -0.368 0.000 1.542 4 c CB -0.955 41.323 42.510 -0.386 0.000 2.482 4 c HN 1.236 nan 8.230 nan 0.000 0.610 5 S N 1.564 117.034 115.700 -0.383 0.000 2.559 5 S HA 0.340 4.809 4.470 -0.001 0.000 0.226 5 S C -0.104 174.449 174.600 -0.079 0.000 1.000 5 S CA -0.424 57.691 58.200 -0.143 0.000 0.948 5 S CB 0.037 63.250 63.200 0.021 0.000 0.870 5 S HN 0.756 nan 8.310 nan 0.000 0.497 6 F N 0.205 120.055 119.950 -0.167 0.000 2.613 6 F HA 0.915 5.442 4.527 -0.001 0.000 0.314 6 F C -3.140 172.461 175.800 -0.332 0.000 1.075 6 F CA -2.631 55.175 58.000 -0.323 0.000 0.945 6 F CB 0.037 38.649 39.000 -0.647 0.000 1.310 6 F HN -0.238 nan 8.300 nan 0.000 0.467 7 P HA 0.323 nan 4.420 nan 0.000 0.276 7 P C -2.776 174.501 177.300 -0.039 0.000 1.244 7 P CA -1.282 61.760 63.100 -0.096 0.000 0.801 7 P CB 0.544 32.232 31.700 -0.020 0.000 1.006 8 P HA 0.017 nan 4.420 nan 0.000 0.272 8 P C 0.167 177.478 177.300 0.019 0.000 1.230 8 P CA -0.048 63.038 63.100 -0.023 0.000 0.788 8 P CB 0.373 32.041 31.700 -0.054 0.000 0.949 9 S N 0.271 115.981 115.700 0.015 0.000 2.562 9 S HA -0.002 4.467 4.470 -0.001 0.000 0.281 9 S C 1.138 175.745 174.600 0.012 0.000 1.333 9 S CA -0.169 58.045 58.200 0.023 0.000 1.052 9 S CB -0.174 63.022 63.200 -0.008 0.000 0.884 9 S HN 0.336 nan 8.310 nan 0.000 0.506 10 E N 2.334 122.545 120.200 0.018 0.000 2.427 10 E HA 0.030 4.380 4.350 -0.001 0.000 0.196 10 E C 0.529 177.128 176.600 -0.001 0.000 1.028 10 E CA 0.649 57.054 56.400 0.008 0.000 0.864 10 E CB -0.114 29.592 29.700 0.011 0.000 0.813 10 E HN 0.777 nan 8.360 nan 0.000 0.514 11 I N -3.060 117.507 120.570 -0.004 0.000 2.976 11 I HA 0.279 4.448 4.170 -0.001 0.000 0.328 11 I C -2.184 173.926 176.117 -0.012 0.000 1.396 11 I CA -1.783 59.512 61.300 -0.008 0.000 0.869 11 I CB 0.914 38.909 38.000 -0.009 0.000 2.156 11 I HN -0.221 nan 8.210 nan 0.000 0.595 12 P HA -0.084 nan 4.420 nan 0.000 0.220 12 P C 1.505 178.796 177.300 -0.014 0.000 1.148 12 P CA 1.556 64.645 63.100 -0.018 0.000 0.803 12 P CB 0.190 31.879 31.700 -0.019 0.000 0.782 13 G N -0.383 108.410 108.800 -0.010 0.000 2.813 13 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.209 13 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.209 13 G C 0.737 175.633 174.900 -0.006 0.000 1.150 13 G CA 0.042 45.138 45.100 -0.007 0.000 0.785 13 G HN 0.364 nan 8.290 nan 0.000 0.535 14 S N -0.346 115.350 115.700 -0.008 0.000 2.565 14 S HA 0.233 4.702 4.470 -0.001 0.000 0.276 14 S C 1.447 176.044 174.600 -0.005 0.000 1.326 14 S CA -0.473 57.723 58.200 -0.007 0.000 1.045 14 S CB 1.027 64.222 63.200 -0.009 0.000 0.918 14 S HN 0.307 nan 8.310 nan 0.000 0.505 15 K N 2.354 122.752 120.400 -0.004 0.000 2.360 15 K HA -0.044 4.275 4.320 -0.001 0.000 0.201 15 K C 1.089 177.687 176.600 -0.003 0.000 1.046 15 K CA 1.107 57.392 56.287 -0.002 0.000 0.945 15 K CB 0.045 32.543 32.500 -0.003 0.000 0.750 15 K HN 0.678 nan 8.250 nan 0.000 0.464 16 E N 0.012 120.208 120.200 -0.007 0.000 2.479 16 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 16 E C 1.645 178.240 176.600 -0.008 0.000 1.049 16 E CA -0.137 56.258 56.400 -0.008 0.000 0.870 16 E CB 0.065 29.758 29.700 -0.012 0.000 0.944 16 E HN 0.256 nan 8.360 nan 0.000 0.492 17 c N 0.725 119.320 118.600 -0.010 0.000 2.413 17 c HA -0.143 4.427 4.570 -0.001 0.000 0.276 17 c C 2.405 176.477 174.090 -0.029 0.000 1.236 17 c CA 0.848 57.164 56.329 -0.021 0.000 1.735 17 c CB -0.856 41.640 42.510 -0.024 0.000 2.031 17 c HN 0.421 nan 8.230 nan 0.000 0.474 18 L N 0.856 122.080 121.223 0.001 0.000 2.072 18 L HA -0.015 4.325 4.340 -0.001 0.000 0.205 18 L C 3.007 179.951 176.870 0.125 0.000 1.079 18 L CA 1.465 56.338 54.840 0.055 0.000 0.752 18 L CB -0.786 41.365 42.059 0.153 0.000 0.906 18 L HN 0.418 nan 8.230 nan 0.000 0.436 19 A N -0.523 122.335 122.820 0.063 0.000 1.933 19 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 19 A C 2.313 179.912 177.584 0.025 0.000 1.175 19 A CA 1.597 53.659 52.037 0.042 0.000 0.628 19 A CB -0.426 18.574 19.000 -0.001 0.000 0.814 19 A HN 0.362 nan 8.150 nan 0.000 0.444 20 E N 0.107 120.305 120.200 -0.003 0.000 2.106 20 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 20 E C 2.229 178.791 176.600 -0.064 0.000 0.984 20 E CA 1.107 57.485 56.400 -0.036 0.000 0.806 20 E CB -0.250 29.428 29.700 -0.037 0.000 0.750 20 E HN 0.495 nan 8.360 nan 0.000 0.458 21 A N 1.100 123.886 122.820 -0.056 0.000 1.933 21 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 21 A C 2.204 179.789 177.584 0.002 0.000 1.175 21 A CA 1.185 53.160 52.037 -0.104 0.000 0.628 21 A CB -0.565 18.209 19.000 -0.378 0.000 0.814 21 A HN 0.312 nan 8.150 nan 0.000 0.444 22 L N -0.159 121.197 121.223 0.222 0.000 2.056 22 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 22 L C 2.546 179.434 176.870 0.029 0.000 1.078 22 L CA 2.587 57.576 54.840 0.247 0.000 0.749 22 L CB -0.621 41.558 42.059 0.200 0.000 0.901 22 L HN 0.616 nan 8.230 nan 0.000 0.433 23 Q N -0.864 118.926 119.800 -0.017 0.000 2.084 23 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 23 Q C 1.792 177.710 176.000 -0.137 0.000 0.978 23 Q CA 1.509 57.277 55.803 -0.058 0.000 0.844 23 Q CB 0.066 28.770 28.738 -0.057 0.000 0.898 23 Q HN 0.406 nan 8.270 nan 0.000 0.426 24 K N -0.600 119.639 120.400 -0.269 0.000 2.262 24 K HA 0.053 4.373 4.320 -0.001 0.000 0.200 24 K C 0.057 176.304 176.600 -0.589 0.000 1.049 24 K CA 0.478 56.470 56.287 -0.493 0.000 0.979 24 K CB 0.420 32.461 32.500 -0.765 0.000 0.773 24 K HN 0.286 nan 8.250 nan 0.000 0.474 25 H N 0.921 119.893 119.070 -0.164 0.000 2.646 25 H HA 0.227 4.783 4.556 -0.001 0.000 0.328 25 H C 0.725 175.953 175.328 -0.166 0.000 0.998 25 H CA -0.270 55.638 56.048 -0.234 0.000 1.225 25 H CB 1.632 31.001 29.762 -0.655 0.000 1.457 25 H HN 0.019 nan 8.280 nan 0.000 0.505 26 Q N 2.280 122.099 119.800 0.032 0.000 2.135 26 Q HA -0.106 4.234 4.340 -0.001 0.000 0.204 26 Q C 2.039 178.056 176.000 0.029 0.000 0.981 26 Q CA 1.502 57.305 55.803 0.000 0.000 0.856 26 Q CB 0.107 28.854 28.738 0.015 0.000 0.902 26 Q HN 0.848 nan 8.270 nan 0.000 0.425 27 G N 0.138 109.019 108.800 0.136 0.000 2.422 27 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 27 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 27 G C 1.110 176.177 174.900 0.280 0.000 1.146 27 G CA 0.354 45.605 45.100 0.252 0.000 0.769 27 G HN 0.286 nan 8.290 nan 0.000 0.547 28 F N 1.373 121.281 119.950 -0.071 0.000 2.206 28 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 28 F C 2.579 178.353 175.800 -0.043 0.000 1.090 28 F CA 0.975 58.928 58.000 -0.079 0.000 1.323 28 F CB -0.074 38.702 39.000 -0.373 0.000 1.028 28 F HN 0.030 nan 8.300 nan 0.000 0.492 29 K N 0.207 120.492 120.400 -0.192 0.000 2.026 29 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 29 K C 2.084 178.392 176.600 -0.487 0.000 1.048 29 K CA 1.670 57.623 56.287 -0.557 0.000 0.929 29 K CB -0.178 31.954 32.500 -0.614 0.000 0.713 29 K HN 0.215 nan 8.250 nan 0.000 0.439 30 K N 0.825 121.142 120.400 -0.138 0.000 2.009 30 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 30 K C 2.062 178.795 176.600 0.222 0.000 1.049 30 K CA 1.329 57.695 56.287 0.132 0.000 0.929 30 K CB 0.028 32.626 32.500 0.163 0.000 0.714 30 K HN -0.025 nan 8.250 nan 0.000 0.440 31 K N 0.497 120.986 120.400 0.149 0.000 2.148 31 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 31 K C 2.250 178.945 176.600 0.159 0.000 1.050 31 K CA 1.015 57.406 56.287 0.172 0.000 0.942 31 K CB -0.127 32.510 32.500 0.228 0.000 0.724 31 K HN 0.026 nan 8.250 nan 0.000 0.446 32 S N 0.507 116.250 115.700 0.072 0.000 2.355 32 S HA -0.056 4.413 4.470 -0.001 0.000 0.222 32 S C 2.004 176.791 174.600 0.311 0.000 1.031 32 S CA 0.897 59.187 58.200 0.150 0.000 0.993 32 S CB -0.322 62.893 63.200 0.026 0.000 0.859 32 S HN 0.366 nan 8.310 nan 0.000 0.453 33 Y N 1.207 121.578 120.300 0.119 0.000 2.263 33 Y HA -0.061 4.488 4.550 -0.000 0.000 0.292 33 Y C 2.842 178.747 175.900 0.009 0.000 1.130 33 Y CA 0.154 58.335 58.100 0.135 0.000 1.179 33 Y CB -0.323 38.269 38.460 0.221 0.000 0.998 33 Y HN 0.301 nan 8.280 nan 0.000 0.532 34 A N 0.524 123.358 122.820 0.022 0.000 1.908 34 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 34 A C 2.105 179.598 177.584 -0.152 0.000 1.181 34 A CA 1.512 53.319 52.037 -0.383 0.000 0.627 34 A CB -0.978 17.728 19.000 -0.490 0.000 0.818 34 A HN 0.423 nan 8.150 nan 0.000 0.445 35 L N 0.066 121.242 121.223 -0.078 0.000 2.042 35 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 35 L C 2.272 179.184 176.870 0.069 0.000 1.076 35 L CA 1.793 56.567 54.840 -0.110 0.000 0.749 35 L CB -0.435 41.369 42.059 -0.425 0.000 0.893 35 L HN 0.469 nan 8.230 nan 0.000 0.432 36 I N -1.686 118.968 120.570 0.141 0.000 2.163 36 I HA -0.399 3.770 4.170 -0.001 0.000 0.243 36 I C 2.533 178.747 176.117 0.161 0.000 1.085 36 I CA 1.469 62.931 61.300 0.271 0.000 1.347 36 I CB -0.602 37.578 38.000 0.301 0.000 1.044 36 I HN 0.361 nan 8.210 nan 0.000 0.408 37 c N 0.798 119.445 118.600 0.078 0.000 2.413 37 c HA -0.180 4.389 4.570 -0.001 0.000 0.276 37 c C 3.206 177.312 174.090 0.027 0.000 1.236 37 c CA 0.979 57.324 56.329 0.027 0.000 1.735 37 c CB -1.342 41.141 42.510 -0.045 0.000 2.031 37 c HN 0.617 nan 8.230 nan 0.000 0.474 38 A N -0.756 122.095 122.820 0.052 0.000 1.933 38 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 38 A C 1.992 179.685 177.584 0.182 0.000 1.175 38 A CA 1.795 53.907 52.037 0.126 0.000 0.628 38 A CB -0.984 18.111 19.000 0.160 0.000 0.814 38 A HN 0.703 nan 8.150 nan 0.000 0.444 39 Y N 0.578 120.885 120.300 0.012 0.000 2.181 39 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 39 Y C 1.870 177.569 175.900 -0.334 0.000 1.146 39 Y CA 1.881 59.732 58.100 -0.416 0.000 1.164 39 Y CB -0.312 37.565 38.460 -0.972 0.000 0.982 39 Y HN 0.205 nan 8.280 nan 0.000 0.515 40 L N 0.430 121.541 121.223 -0.188 0.000 2.191 40 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 40 L C 1.175 177.913 176.870 -0.220 0.000 1.103 40 L CA 1.264 55.976 54.840 -0.212 0.000 0.769 40 L CB -0.441 41.598 42.059 -0.033 0.000 0.908 40 L HN 0.328 nan 8.230 nan 0.000 0.438 41 N N -1.627 116.980 118.700 -0.155 0.000 2.251 41 N HA -0.040 4.700 4.740 -0.001 0.000 0.217 41 N C 1.222 176.643 175.510 -0.149 0.000 1.124 41 N CA -0.012 52.962 53.050 -0.127 0.000 0.843 41 N CB 0.371 38.813 38.487 -0.075 0.000 1.024 41 N HN 0.275 nan 8.380 nan 0.000 0.501 42 Y N 2.418 122.518 120.300 -0.332 0.000 2.151 42 Y HA -0.220 4.330 4.550 -0.001 0.000 0.284 42 Y C 1.899 177.662 175.900 -0.228 0.000 1.166 42 Y CA 1.856 59.759 58.100 -0.329 0.000 1.163 42 Y CB 0.159 38.268 38.460 -0.585 0.000 0.974 42 Y HN -0.085 nan 8.280 nan 0.000 0.511 43 K N -0.142 120.160 120.400 -0.165 0.000 2.362 43 K HA -0.138 4.182 4.320 -0.001 0.000 0.200 43 K C 1.476 177.958 176.600 -0.196 0.000 1.046 43 K CA 1.523 57.719 56.287 -0.152 0.000 0.952 43 K CB -0.066 32.384 32.500 -0.084 0.000 0.753 43 K HN 0.539 nan 8.250 nan 0.000 0.466 44 E N -0.081 120.002 120.200 -0.195 0.000 2.473 44 E HA -0.005 4.345 4.350 -0.001 0.000 0.204 44 E C -0.368 176.126 176.600 -0.176 0.000 0.994 44 E CA 0.122 56.428 56.400 -0.157 0.000 0.945 44 E CB 0.647 30.283 29.700 -0.107 0.000 0.990 44 E HN 0.052 nan 8.360 nan 0.000 0.493 45 D N -0.325 119.928 120.400 -0.245 0.000 2.445 45 D HA 0.204 4.843 4.640 -0.001 0.000 0.236 45 D C 0.042 176.164 176.300 -0.297 0.000 1.315 45 D CA -0.125 53.750 54.000 -0.208 0.000 0.924 45 D CB 0.819 41.551 40.800 -0.113 0.000 1.447 45 D HN -0.021 nan 8.370 nan 0.000 0.532 46 A N 2.727 125.292 122.820 -0.426 0.000 1.968 46 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 46 A C 1.747 179.293 177.584 -0.063 0.000 1.169 46 A CA 1.026 52.778 52.037 -0.474 0.000 0.638 46 A CB -0.070 18.641 19.000 -0.481 0.000 0.812 46 A HN 0.545 nan 8.150 nan 0.000 0.446 47 E N -0.244 119.923 120.200 -0.056 0.000 2.072 47 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 47 E C 1.946 178.556 176.600 0.017 0.000 0.985 47 E CA 1.213 57.612 56.400 -0.001 0.000 0.801 47 E CB -0.227 29.464 29.700 -0.016 0.000 0.750 47 E HN 0.701 nan 8.360 nan 0.000 0.452 48 N N 0.398 119.101 118.700 0.005 0.000 2.120 48 N HA -0.238 4.501 4.740 -0.001 0.000 0.188 48 N C 1.733 177.272 175.510 0.050 0.000 1.024 48 N CA 1.160 54.219 53.050 0.014 0.000 0.852 48 N CB -0.274 38.214 38.487 0.002 0.000 1.003 48 N HN 0.161 nan 8.380 nan 0.000 0.424 49 Y N 1.217 121.519 120.300 0.003 0.000 2.128 49 Y HA -0.138 4.412 4.550 -0.001 0.000 0.284 49 Y C 1.992 177.940 175.900 0.081 0.000 1.154 49 Y CA 1.987 60.131 58.100 0.075 0.000 1.149 49 Y CB -0.378 38.233 38.460 0.252 0.000 0.976 49 Y HN 0.239 nan 8.280 nan 0.000 0.505 50 E N -0.400 119.846 120.200 0.076 0.000 2.085 50 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 50 E C 2.332 178.893 176.600 -0.064 0.000 0.994 50 E CA 1.429 57.833 56.400 0.007 0.000 0.801 50 E CB -0.160 29.591 29.700 0.084 0.000 0.743 50 E HN 0.462 nan 8.360 nan 0.000 0.453 51 R N 0.301 120.778 120.500 -0.039 0.000 2.073 51 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 51 R C 2.432 178.695 176.300 -0.062 0.000 1.134 51 R CA 1.150 57.230 56.100 -0.034 0.000 0.952 51 R CB -0.371 29.921 30.300 -0.013 0.000 0.850 51 R HN 0.122 nan 8.270 nan 0.000 0.433 52 A N 1.236 123.992 122.820 -0.106 0.000 1.933 52 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 52 A C 2.341 179.834 177.584 -0.151 0.000 1.175 52 A CA 1.740 53.703 52.037 -0.123 0.000 0.628 52 A CB -0.528 18.381 19.000 -0.152 0.000 0.814 52 A HN 0.420 nan 8.150 nan 0.000 0.444 53 A N -0.213 122.425 122.820 -0.303 0.000 1.898 53 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 53 A C 1.892 179.466 177.584 -0.017 0.000 1.181 53 A CA 1.558 53.447 52.037 -0.247 0.000 0.620 53 A CB -0.464 18.285 19.000 -0.418 0.000 0.819 53 A HN 0.615 nan 8.150 nan 0.000 0.442 54 E N 0.058 120.240 120.200 -0.029 0.000 2.110 54 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 54 E C 1.401 178.023 176.600 0.037 0.000 0.988 54 E CA 1.181 57.589 56.400 0.013 0.000 0.804 54 E CB -0.157 29.545 29.700 0.003 0.000 0.745 54 E HN 0.527 nan 8.360 nan 0.000 0.458 55 D N 0.288 120.712 120.400 0.040 0.000 2.117 55 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 55 D C 1.658 178.026 176.300 0.113 0.000 0.987 55 D CA 0.756 54.794 54.000 0.064 0.000 0.829 55 D CB -0.350 40.486 40.800 0.061 0.000 0.961 55 D HN 0.101 nan 8.370 nan 0.000 0.460 56 F N 2.046 121.995 119.950 -0.001 0.000 2.134 56 F HA -0.185 4.341 4.527 -0.000 0.000 0.299 56 F C 1.716 177.586 175.800 0.116 0.000 1.097 56 F CA 1.365 59.395 58.000 0.050 0.000 1.264 56 F CB -0.035 38.944 39.000 -0.036 0.000 1.001 56 F HN -0.212 nan 8.300 nan 0.000 0.479 57 D N -0.436 120.013 120.400 0.083 0.000 2.123 57 D HA -0.209 4.430 4.640 -0.001 0.000 0.196 57 D C 2.501 178.763 176.300 -0.062 0.000 0.992 57 D CA 1.597 55.596 54.000 -0.001 0.000 0.833 57 D CB -0.737 40.093 40.800 0.050 0.000 0.954 57 D HN 0.339 nan 8.370 nan 0.000 0.455 58 S N -0.076 115.607 115.700 -0.028 0.000 2.356 58 S HA -0.123 4.347 4.470 -0.001 0.000 0.223 58 S C 2.036 176.606 174.600 -0.051 0.000 1.032 58 S CA 1.462 59.642 58.200 -0.034 0.000 1.005 58 S CB -0.174 63.019 63.200 -0.012 0.000 0.867 58 S HN 0.260 nan 8.310 nan 0.000 0.449 59 A N 0.693 123.504 122.820 -0.014 0.000 1.933 59 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 59 A C 2.297 179.900 177.584 0.030 0.000 1.175 59 A CA 1.661 53.752 52.037 0.091 0.000 0.628 59 A CB -0.928 18.253 19.000 0.302 0.000 0.814 59 A HN 0.451 nan 8.150 nan 0.000 0.444 60 V N 0.141 119.975 119.914 -0.134 0.000 2.343 60 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 60 V C 2.432 178.444 176.094 -0.138 0.000 1.051 60 V CA 2.342 64.527 62.300 -0.192 0.000 1.036 60 V CB -0.633 31.051 31.823 -0.231 0.000 0.654 60 V HN 0.559 nan 8.190 nan 0.000 0.451 61 K N -0.732 119.603 120.400 -0.108 0.000 2.103 61 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 61 K C 2.189 178.715 176.600 -0.123 0.000 1.048 61 K CA 1.788 58.018 56.287 -0.095 0.000 0.930 61 K CB -0.504 31.949 32.500 -0.078 0.000 0.716 61 K HN 0.473 nan 8.250 nan 0.000 0.444 62 c N 0.772 119.273 118.600 -0.164 0.000 2.422 62 c HA -0.103 4.467 4.570 -0.001 0.000 0.279 62 c C 3.019 176.991 174.090 -0.197 0.000 1.305 62 c CA 1.499 57.662 56.329 -0.276 0.000 1.757 62 c CB -1.229 40.955 42.510 -0.542 0.000 1.962 62 c HN 0.639 nan 8.230 nan 0.000 0.499 63 T N -1.855 112.648 114.554 -0.084 0.000 2.915 63 T HA 0.142 4.491 4.350 -0.001 0.000 0.269 63 T C 1.765 176.424 174.700 -0.070 0.000 1.071 63 T CA 1.830 63.906 62.100 -0.039 0.000 1.132 63 T CB -0.538 68.180 68.868 -0.250 0.000 0.878 63 T HN 1.011 nan 8.240 nan 0.000 0.479 64 G N 0.476 109.225 108.800 -0.085 0.000 2.184 64 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 64 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 64 G C 0.361 175.229 174.900 -0.054 0.000 0.975 64 G CA -0.008 45.054 45.100 -0.064 0.000 0.642 64 G HN 0.826 nan 8.290 nan 0.000 0.536 65 c N 0.798 119.357 118.600 -0.067 0.000 2.642 65 c HA 0.297 4.867 4.570 -0.001 0.000 0.420 65 c C 2.080 176.151 174.090 -0.032 0.000 1.349 65 c CA 0.620 56.920 56.329 -0.049 0.000 1.821 65 c CB 0.705 43.180 42.510 -0.059 0.000 2.637 65 c HN 0.589 nan 8.230 nan 0.000 0.605 66 K N 0.994 121.383 120.400 -0.019 0.000 2.167 66 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 66 K C 0.932 177.532 176.600 -0.000 0.000 1.052 66 K CA 0.608 56.889 56.287 -0.010 0.000 0.956 66 K CB 0.079 32.575 32.500 -0.008 0.000 0.735 66 K HN 0.744 nan 8.250 nan 0.000 0.451 67 E N 1.092 121.295 120.200 0.005 0.000 2.452 67 E HA 0.007 4.357 4.350 -0.001 0.000 0.261 67 E C -0.363 176.256 176.600 0.032 0.000 0.987 67 E CA -0.313 56.099 56.400 0.020 0.000 0.926 67 E CB 0.553 30.268 29.700 0.025 0.000 0.934 67 E HN 0.217 nan 8.360 nan 0.000 0.452 68 G N 2.177 111.000 108.800 0.038 0.000 2.367 68 G HA2 0.443 4.402 3.960 -0.001 0.000 0.314 68 G HA3 0.443 4.402 3.960 -0.001 0.000 0.314 68 G C -0.974 173.973 174.900 0.078 0.000 1.130 68 G CA -0.572 44.557 45.100 0.048 0.000 0.864 68 G HN 0.406 nan 8.290 nan 0.000 0.486 69 V N 3.140 123.123 119.914 0.116 0.000 2.327 69 V HA 0.159 4.279 4.120 -0.001 0.000 0.272 69 V C -0.693 175.470 176.094 0.114 0.000 1.019 69 V CA -0.879 61.518 62.300 0.161 0.000 0.814 69 V CB 1.157 33.176 31.823 0.327 0.000 1.040 69 V HN 0.765 nan 8.190 nan 0.000 0.440 70 D N 3.885 124.287 120.400 0.003 0.000 2.352 70 D HA 0.242 4.882 4.640 -0.001 0.000 0.245 70 D C 0.908 177.094 176.300 -0.189 0.000 1.224 70 D CA -0.018 53.885 54.000 -0.163 0.000 0.879 70 D CB 1.465 42.057 40.800 -0.348 0.000 1.057 70 D HN 0.421 nan 8.370 nan 0.000 0.491 71 L N 3.321 124.512 121.223 -0.054 0.000 2.478 71 L HA -0.019 4.320 4.340 -0.001 0.000 0.223 71 L C 0.641 177.598 176.870 0.145 0.000 1.140 71 L CA 0.022 54.906 54.840 0.073 0.000 0.842 71 L CB -0.338 41.774 42.059 0.089 0.000 0.953 71 L HN 0.562 nan 8.230 nan 0.000 0.452 72 H N 0.269 119.408 119.070 0.115 0.000 2.655 72 H HA -0.169 4.387 4.556 -0.001 0.000 0.313 72 H C 1.434 176.839 175.328 0.128 0.000 1.141 72 H CA 0.975 57.084 56.048 0.101 0.000 1.138 72 H CB -1.209 28.602 29.762 0.082 0.000 1.446 72 H HN 0.629 nan 8.280 nan 0.000 0.415 73 E N -0.089 120.237 120.200 0.210 0.000 2.338 73 E HA -0.049 4.300 4.350 -0.001 0.000 0.197 73 E C 1.956 178.713 176.600 0.262 0.000 1.007 73 E CA 1.184 57.742 56.400 0.264 0.000 0.849 73 E CB -0.179 29.581 29.700 0.099 0.000 0.774 73 E HN 0.550 nan 8.360 nan 0.000 0.506 74 G N 1.147 110.062 108.800 0.191 0.000 3.088 74 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.217 74 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.217 74 G C 0.353 175.343 174.900 0.151 0.000 1.159 74 G CA -0.344 44.855 45.100 0.165 0.000 0.760 74 G HN 0.096 nan 8.290 nan 0.000 0.550 75 N N 0.470 119.263 118.700 0.154 0.000 2.626 75 N HA 0.315 5.054 4.740 -0.001 0.000 0.249 75 N C -1.972 173.580 175.510 0.070 0.000 1.021 75 N CA -2.045 51.066 53.050 0.102 0.000 0.886 75 N CB 2.265 40.806 38.487 0.089 0.000 1.149 75 N HN -0.214 nan 8.380 nan 0.000 0.517 76 P HA -0.204 nan 4.420 nan 0.000 0.217 76 P C 0.975 178.259 177.300 -0.025 0.000 1.151 76 P CA 1.367 64.491 63.100 0.041 0.000 0.849 76 P CB 0.278 32.035 31.700 0.095 0.000 0.787 77 E N -0.279 119.912 120.200 -0.015 0.000 2.347 77 E HA -0.107 4.243 4.350 -0.001 0.000 0.196 77 E C 1.346 177.912 176.600 -0.057 0.000 1.008 77 E CA 0.897 57.276 56.400 -0.034 0.000 0.852 77 E CB -0.619 29.063 29.700 -0.029 0.000 0.783 77 E HN 0.272 nan 8.360 nan 0.000 0.505 78 L N 0.559 121.743 121.223 -0.064 0.000 2.766 78 L HA 0.166 4.505 4.340 -0.001 0.000 0.242 78 L C 1.866 178.745 176.870 0.016 0.000 1.136 78 L CA -0.410 54.376 54.840 -0.089 0.000 0.933 78 L CB 0.154 42.027 42.059 -0.311 0.000 1.241 78 L HN 0.101 nan 8.230 nan 0.000 0.522 79 I N 0.933 121.486 120.570 -0.028 0.000 2.208 79 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 79 I C 2.212 178.343 176.117 0.024 0.000 1.097 79 I CA 1.675 62.939 61.300 -0.060 0.000 1.363 79 I CB -0.674 37.051 38.000 -0.459 0.000 1.051 79 I HN 0.320 nan 8.210 nan 0.000 0.413 80 E N 1.030 121.232 120.200 0.004 0.000 2.051 80 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 80 E C 2.032 178.710 176.600 0.131 0.000 0.991 80 E CA 1.499 57.956 56.400 0.095 0.000 0.799 80 E CB -0.334 29.395 29.700 0.048 0.000 0.748 80 E HN 0.685 nan 8.360 nan 0.000 0.449 81 E N 0.497 120.753 120.200 0.094 0.000 2.110 81 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 81 E C 2.205 178.903 176.600 0.165 0.000 0.988 81 E CA 1.274 57.736 56.400 0.105 0.000 0.804 81 E CB -0.445 29.293 29.700 0.065 0.000 0.745 81 E HN 0.249 nan 8.360 nan 0.000 0.458 82 G N 0.492 109.433 108.800 0.236 0.000 2.402 82 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 82 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 82 G C 1.293 176.314 174.900 0.202 0.000 1.162 82 G CA 0.640 45.895 45.100 0.259 0.000 0.777 82 G HN 0.336 nan 8.290 nan 0.000 0.539 83 F N 1.421 121.392 119.950 0.034 0.000 2.186 83 F HA 0.091 4.618 4.527 -0.001 0.000 0.299 83 F C 2.643 178.447 175.800 0.006 0.000 1.090 83 F CA 1.506 59.467 58.000 -0.065 0.000 1.307 83 F CB 0.034 38.818 39.000 -0.359 0.000 1.019 83 F HN 0.228 nan 8.300 nan 0.000 0.489 84 E N -0.197 120.038 120.200 0.059 0.000 2.150 84 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 84 E C 1.993 178.566 176.600 -0.045 0.000 0.985 84 E CA 1.150 57.540 56.400 -0.016 0.000 0.814 84 E CB -0.123 29.603 29.700 0.042 0.000 0.752 84 E HN 0.152 nan 8.360 nan 0.000 0.466 85 K N 1.006 121.417 120.400 0.017 0.000 2.057 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 85 K C 1.747 178.348 176.600 0.001 0.000 1.049 85 K CA 1.089 57.392 56.287 0.026 0.000 0.931 85 K CB -0.503 32.045 32.500 0.080 0.000 0.714 85 K HN 0.114 nan 8.250 nan 0.000 0.440 86 F N 0.952 120.781 119.950 -0.202 0.000 2.091 86 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 86 F C 1.503 177.103 175.800 -0.333 0.000 1.103 86 F CA 1.728 59.546 58.000 -0.303 0.000 1.228 86 F CB -0.294 38.370 39.000 -0.561 0.000 0.984 86 F HN 0.007 nan 8.300 nan 0.000 0.477 87 L N 0.019 120.917 121.223 -0.541 0.000 2.083 87 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 87 L C 2.850 179.518 176.870 -0.336 0.000 1.083 87 L CA 1.115 55.622 54.840 -0.555 0.000 0.752 87 L CB -1.262 40.575 42.059 -0.370 0.000 0.899 87 L HN 0.316 nan 8.230 nan 0.000 0.433 88 A N -0.597 122.098 122.820 -0.208 0.000 1.898 88 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 88 A C 2.502 180.017 177.584 -0.115 0.000 1.181 88 A CA 1.947 53.910 52.037 -0.123 0.000 0.620 88 A CB -0.531 18.428 19.000 -0.067 0.000 0.819 88 A HN 0.355 nan 8.150 nan 0.000 0.442 89 S N -0.513 115.119 115.700 -0.115 0.000 2.383 89 S HA -0.039 4.430 4.470 -0.001 0.000 0.227 89 S C 1.403 175.957 174.600 -0.076 0.000 1.026 89 S CA 1.255 59.419 58.200 -0.059 0.000 0.981 89 S CB -0.217 62.989 63.200 0.010 0.000 0.818 89 S HN 0.345 nan 8.310 nan 0.000 0.472 90 L N 1.007 122.114 121.223 -0.194 0.000 2.592 90 L HA 0.276 4.616 4.340 -0.001 0.000 0.227 90 L C 0.438 177.214 176.870 -0.157 0.000 1.127 90 L CA 0.455 55.191 54.840 -0.174 0.000 0.884 90 L CB -0.545 41.302 42.059 -0.354 0.000 1.065 90 L HN 0.137 nan 8.230 nan 0.000 0.457 91 K N 0.173 120.477 120.400 -0.159 0.000 3.150 91 K HA -0.191 4.129 4.320 -0.001 0.000 0.267 91 K C -0.257 176.268 176.600 -0.125 0.000 1.028 91 K CA 0.421 56.639 56.287 -0.115 0.000 0.753 91 K CB -1.991 30.469 32.500 -0.067 0.000 1.288 91 K HN 0.263 nan 8.250 nan 0.000 0.473 92 I N 0.999 121.453 120.570 -0.193 0.000 2.331 92 I HA 0.102 4.272 4.170 -0.001 0.000 0.292 92 I C 0.744 176.784 176.117 -0.128 0.000 0.998 92 I CA -0.725 60.473 61.300 -0.170 0.000 1.267 92 I CB 0.969 38.810 38.000 -0.264 0.000 1.386 92 I HN 0.068 nan 8.210 nan 0.000 0.476 93 D N 5.918 126.271 120.400 -0.077 0.000 2.390 93 D HA 0.013 4.653 4.640 -0.001 0.000 0.249 93 D C 1.157 177.438 176.300 -0.031 0.000 1.144 93 D CA 0.114 54.084 54.000 -0.049 0.000 0.880 93 D CB 1.099 41.880 40.800 -0.032 0.000 1.182 93 D HN 0.474 nan 8.370 nan 0.000 0.451 94 R N 3.217 123.709 120.500 -0.013 0.000 2.159 94 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 94 R C 1.509 177.832 176.300 0.039 0.000 1.131 94 R CA 1.229 57.347 56.100 0.030 0.000 0.982 94 R CB 0.217 30.544 30.300 0.045 0.000 0.868 94 R HN 0.382 nan 8.270 nan 0.000 0.453 95 K N -0.569 119.842 120.400 0.017 0.000 2.283 95 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 95 K C 1.592 178.198 176.600 0.010 0.000 1.048 95 K CA 1.155 57.452 56.287 0.016 0.000 0.948 95 K CB 0.112 32.616 32.500 0.006 0.000 0.742 95 K HN 0.164 nan 8.250 nan 0.000 0.458 96 A N 0.773 123.593 122.820 -0.001 0.000 2.251 96 A HA 0.105 4.424 4.320 -0.001 0.000 0.209 96 A C 1.746 179.318 177.584 -0.019 0.000 1.187 96 A CA 0.155 52.179 52.037 -0.020 0.000 0.823 96 A CB -0.347 18.628 19.000 -0.042 0.000 0.846 96 A HN 0.113 nan 8.150 nan 0.000 0.486 97 L N -0.629 120.611 121.223 0.029 0.000 2.012 97 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 97 L C 2.834 179.726 176.870 0.036 0.000 1.073 97 L CA 1.546 56.428 54.840 0.070 0.000 0.748 97 L CB -1.037 41.117 42.059 0.158 0.000 0.891 97 L HN 0.486 nan 8.230 nan 0.000 0.431 98 G N -0.903 107.915 108.800 0.030 0.000 2.446 98 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 98 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 98 G C 1.824 176.721 174.900 -0.006 0.000 1.168 98 G CA 1.114 46.225 45.100 0.019 0.000 0.771 98 G HN 0.376 nan 8.290 nan 0.000 0.551 99 S N 0.038 115.722 115.700 -0.026 0.000 2.359 99 S HA -0.037 4.433 4.470 -0.001 0.000 0.224 99 S C 2.477 177.013 174.600 -0.107 0.000 1.035 99 S CA 1.286 59.457 58.200 -0.047 0.000 1.018 99 S CB -0.315 62.856 63.200 -0.048 0.000 0.876 99 S HN 0.327 nan 8.310 nan 0.000 0.448 100 L N 0.781 121.883 121.223 -0.202 0.000 2.046 100 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 100 L C 2.962 179.639 176.870 -0.321 0.000 1.077 100 L CA 1.322 55.858 54.840 -0.506 0.000 0.747 100 L CB -0.908 40.743 42.059 -0.680 0.000 0.896 100 L HN 0.569 nan 8.230 nan 0.000 0.432 101 c N 0.357 118.904 118.600 -0.088 0.000 2.432 101 c HA -0.192 4.377 4.570 -0.001 0.000 0.277 101 c C 3.210 177.367 174.090 0.111 0.000 1.249 101 c CA 1.726 58.087 56.329 0.054 0.000 1.725 101 c CB -0.896 41.650 42.510 0.060 0.000 2.028 101 c HN 0.702 nan 8.230 nan 0.000 0.477 102 T N -0.472 114.117 114.554 0.060 0.000 2.849 102 T HA -0.123 4.227 4.350 -0.001 0.000 0.270 102 T C 1.598 176.364 174.700 0.109 0.000 1.066 102 T CA 1.758 63.906 62.100 0.081 0.000 1.130 102 T CB -0.661 68.233 68.868 0.043 0.000 0.864 102 T HN 0.626 nan 8.240 nan 0.000 0.481 103 L N -0.724 120.561 121.223 0.103 0.000 2.478 103 L HA 0.225 4.564 4.340 -0.001 0.000 0.223 103 L C 2.215 179.258 176.870 0.287 0.000 1.140 103 L CA 0.331 55.269 54.840 0.164 0.000 0.842 103 L CB -0.623 41.529 42.059 0.155 0.000 0.953 103 L HN 0.187 nan 8.230 nan 0.000 0.452 104 F N 1.240 121.316 119.950 0.210 0.000 2.120 104 F HA -0.311 4.215 4.527 -0.001 0.000 0.300 104 F C 2.733 178.610 175.800 0.128 0.000 1.095 104 F CA 1.846 59.968 58.000 0.204 0.000 1.249 104 F CB -0.240 38.867 39.000 0.179 0.000 0.995 104 F HN 0.111 nan 8.300 nan 0.000 0.480 105 Q N 1.330 121.163 119.800 0.055 0.000 2.135 105 Q HA -0.294 4.046 4.340 -0.001 0.000 0.204 105 Q C 2.277 178.226 176.000 -0.085 0.000 0.981 105 Q CA 2.247 58.022 55.803 -0.047 0.000 0.856 105 Q CB -0.495 28.277 28.738 0.057 0.000 0.902 105 Q HN 0.611 nan 8.270 nan 0.000 0.425 106 K N -0.438 119.950 120.400 -0.021 0.000 2.103 106 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 106 K C 1.044 177.615 176.600 -0.050 0.000 1.052 106 K CA 0.314 56.593 56.287 -0.012 0.000 0.945 106 K CB 0.056 32.577 32.500 0.035 0.000 0.722 106 K HN 0.134 nan 8.250 nan 0.000 0.443 110 I N 0.258 120.862 120.570 0.057 0.000 2.689 110 I HA 0.911 5.080 4.170 -0.001 0.000 0.299 110 I C -2.308 173.834 176.117 0.040 0.000 1.059 110 I CA -2.207 59.142 61.300 0.082 0.000 1.055 110 I CB 1.287 39.325 38.000 0.062 0.000 1.243 110 I HN 0.435 nan 8.210 nan 0.000 0.425 111 P HA 0.460 nan 4.420 nan 0.000 0.273 111 P C -1.256 176.080 177.300 0.060 0.000 1.250 111 P CA 0.134 63.231 63.100 -0.005 0.000 0.793 111 P CB 0.327 32.010 31.700 -0.028 0.000 1.011 112 H N 0.000 119.071 119.070 0.001 0.000 2.539 112 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 112 H CA 0.000 56.049 56.048 0.001 0.000 1.023 112 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496