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_B DATA FIRST_RESID 1 DATA SEQUENCE AXAcSFPPXE IPGSKECLAE ALQKHQGFKK KSYALIcAYL NYKEDAENYE DATA SEQUENCE RAAEDFDSAV KcTGXKEGVD LHEGNPELIE EGFEKFLASL KIDRKALGSL DATA SEQUENCE cTLFQKLYAI PHN 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 c N 2.902 121.398 118.600 -0.173 0.000 2.638 4 c HA 0.374 4.943 4.570 -0.001 0.000 0.410 4 c C 1.915 175.852 174.090 -0.256 0.000 1.404 4 c CA 0.762 56.887 56.329 -0.340 0.000 1.651 4 c CB -0.665 41.581 42.510 -0.440 0.000 2.495 4 c HN 1.139 nan 8.230 nan 0.000 0.606 5 S N 1.681 117.262 115.700 -0.199 0.000 2.554 5 S HA 0.375 4.844 4.470 -0.001 0.000 0.226 5 S C -0.158 174.483 174.600 0.068 0.000 0.980 5 S CA -0.447 57.760 58.200 0.012 0.000 0.939 5 S CB -0.181 63.115 63.200 0.160 0.000 0.832 5 S HN 0.796 nan 8.310 nan 0.000 0.486 6 F N -0.920 118.909 119.950 -0.202 0.000 2.668 6 F HA 0.877 5.403 4.527 -0.001 0.000 0.309 6 F C -3.322 172.275 175.800 -0.338 0.000 1.117 6 F CA -2.194 55.570 58.000 -0.392 0.000 0.951 6 F CB 0.219 38.651 39.000 -0.947 0.000 1.323 6 F HN -0.213 nan 8.300 nan 0.000 0.451 7 P HA 0.468 nan 4.420 nan 0.000 0.280 7 P C -2.725 174.545 177.300 -0.050 0.000 1.272 7 P CA -1.438 61.593 63.100 -0.115 0.000 0.819 7 P CB 0.670 32.358 31.700 -0.021 0.000 1.122 11 I N -1.306 119.271 120.570 0.012 0.000 2.998 11 I HA 0.352 4.522 4.170 -0.001 0.000 0.338 11 I C -1.717 174.403 176.117 0.005 0.000 1.413 11 I CA -1.595 59.709 61.300 0.007 0.000 0.880 11 I CB 0.770 38.773 38.000 0.006 0.000 2.051 11 I HN -0.283 nan 8.210 nan 0.000 0.561 12 P HA -0.102 nan 4.420 nan 0.000 0.219 12 P C 1.486 178.787 177.300 0.002 0.000 1.146 12 P CA 1.717 64.817 63.100 -0.000 0.000 0.808 12 P CB 0.144 31.841 31.700 -0.005 0.000 0.779 13 G N -0.579 108.223 108.800 0.003 0.000 2.880 13 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.209 13 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.209 13 G C 0.677 175.581 174.900 0.006 0.000 1.157 13 G CA 0.031 45.134 45.100 0.004 0.000 0.779 13 G HN 0.368 nan 8.290 nan 0.000 0.539 14 S N -0.164 115.539 115.700 0.006 0.000 2.565 14 S HA 0.201 4.670 4.470 -0.001 0.000 0.276 14 S C 1.478 176.083 174.600 0.008 0.000 1.326 14 S CA -0.415 57.788 58.200 0.006 0.000 1.045 14 S CB 0.934 64.136 63.200 0.004 0.000 0.918 14 S HN 0.325 nan 8.310 nan 0.000 0.505 15 K N 2.231 122.635 120.400 0.006 0.000 2.360 15 K HA -0.021 4.299 4.320 -0.001 0.000 0.201 15 K C 0.930 177.535 176.600 0.007 0.000 1.046 15 K CA 0.838 57.129 56.287 0.007 0.000 0.945 15 K CB 0.072 32.573 32.500 0.002 0.000 0.750 15 K HN 0.583 nan 8.250 nan 0.000 0.464 16 E N 0.224 120.428 120.200 0.006 0.000 2.479 16 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 16 E C 1.641 178.250 176.600 0.015 0.000 1.049 16 E CA 0.044 56.448 56.400 0.007 0.000 0.870 16 E CB -0.172 29.528 29.700 0.001 0.000 0.944 16 E HN 0.237 nan 8.360 nan 0.000 0.492 17 C N 0.504 119.815 119.300 0.017 0.000 2.393 17 C HA -0.142 4.318 4.460 -0.001 0.000 0.276 17 C C 2.541 177.551 174.990 0.033 0.000 1.215 17 C CA 0.830 59.859 59.018 0.018 0.000 1.743 17 C CB -0.974 26.775 27.740 0.014 0.000 2.044 17 C HN 0.380 nan 8.230 nan 0.000 0.464 18 L N 0.823 122.084 121.223 0.063 0.000 2.072 18 L HA -0.010 4.330 4.340 -0.001 0.000 0.205 18 L C 2.978 179.957 176.870 0.183 0.000 1.079 18 L CA 1.442 56.370 54.840 0.146 0.000 0.752 18 L CB -0.745 41.431 42.059 0.195 0.000 0.906 18 L HN 0.423 nan 8.230 nan 0.000 0.436 19 A N -0.309 122.565 122.820 0.090 0.000 1.908 19 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 19 A C 2.231 179.843 177.584 0.048 0.000 1.181 19 A CA 1.550 53.620 52.037 0.056 0.000 0.627 19 A CB -0.352 18.656 19.000 0.013 0.000 0.818 19 A HN 0.351 nan 8.150 nan 0.000 0.445 20 E N -0.255 119.962 120.200 0.027 0.000 2.106 20 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 20 E C 2.368 178.950 176.600 -0.031 0.000 0.984 20 E CA 1.082 57.476 56.400 -0.010 0.000 0.806 20 E CB -0.468 29.221 29.700 -0.018 0.000 0.750 20 E HN 0.581 nan 8.360 nan 0.000 0.458 21 A N 1.389 124.220 122.820 0.017 0.000 1.902 21 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 21 A C 2.237 179.898 177.584 0.128 0.000 1.181 21 A CA 1.131 53.167 52.037 -0.001 0.000 0.623 21 A CB -0.589 18.326 19.000 -0.141 0.000 0.818 21 A HN 0.224 nan 8.150 nan 0.000 0.443 22 L N -0.403 121.002 121.223 0.304 0.000 2.012 22 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 22 L C 2.532 179.402 176.870 -0.000 0.000 1.073 22 L CA 2.797 57.753 54.840 0.193 0.000 0.748 22 L CB -0.755 41.365 42.059 0.102 0.000 0.891 22 L HN 0.520 nan 8.230 nan 0.000 0.431 23 Q N -0.241 119.543 119.800 -0.028 0.000 2.079 23 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 23 Q C 2.124 178.043 176.000 -0.136 0.000 0.974 23 Q CA 1.934 57.695 55.803 -0.070 0.000 0.840 23 Q CB -0.097 28.609 28.738 -0.054 0.000 0.898 23 Q HN 0.517 nan 8.270 nan 0.000 0.430 24 K N -0.995 119.258 120.400 -0.245 0.000 2.305 24 K HA 0.019 4.339 4.320 -0.001 0.000 0.199 24 K C -0.121 176.166 176.600 -0.521 0.000 1.047 24 K CA 0.382 56.410 56.287 -0.432 0.000 0.976 24 K CB 0.296 32.408 32.500 -0.647 0.000 0.765 24 K HN 0.216 nan 8.250 nan 0.000 0.474 25 H N 0.538 119.502 119.070 -0.177 0.000 2.762 25 H HA 0.085 4.641 4.556 -0.001 0.000 0.310 25 H C 0.278 175.508 175.328 -0.163 0.000 1.004 25 H CA -0.288 55.602 56.048 -0.264 0.000 1.267 25 H CB 1.614 30.897 29.762 -0.797 0.000 1.437 25 H HN 0.099 nan 8.280 nan 0.000 0.498 26 Q N 2.840 122.660 119.800 0.034 0.000 2.135 26 Q HA -0.101 4.239 4.340 -0.001 0.000 0.204 26 Q C 1.875 177.910 176.000 0.059 0.000 0.981 26 Q CA 1.800 57.610 55.803 0.012 0.000 0.856 26 Q CB 0.038 28.785 28.738 0.014 0.000 0.902 26 Q HN 0.898 nan 8.270 nan 0.000 0.425 27 G N -0.067 108.814 108.800 0.135 0.000 2.422 27 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 27 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 27 G C 1.106 176.164 174.900 0.262 0.000 1.146 27 G CA 0.611 45.843 45.100 0.220 0.000 0.769 27 G HN 0.455 nan 8.290 nan 0.000 0.547 28 F N 1.352 121.313 119.950 0.019 0.000 2.163 28 F HA 0.144 4.670 4.527 -0.001 0.000 0.297 28 F C 2.480 178.311 175.800 0.052 0.000 1.094 28 F CA 1.511 59.528 58.000 0.028 0.000 1.290 28 F CB -0.179 38.681 39.000 -0.234 0.000 1.017 28 F HN 0.114 nan 8.300 nan 0.000 0.483 29 K N 0.458 120.795 120.400 -0.106 0.000 2.057 29 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 29 K C 2.126 178.572 176.600 -0.257 0.000 1.049 29 K CA 1.651 57.735 56.287 -0.338 0.000 0.931 29 K CB -0.080 32.193 32.500 -0.378 0.000 0.714 29 K HN 0.202 nan 8.250 nan 0.000 0.440 30 K N 0.415 120.805 120.400 -0.016 0.000 2.032 30 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 30 K C 2.098 178.858 176.600 0.266 0.000 1.048 30 K CA 1.493 57.913 56.287 0.222 0.000 0.927 30 K CB 0.008 32.668 32.500 0.267 0.000 0.712 30 K HN 0.008 nan 8.250 nan 0.000 0.441 31 K N 0.596 121.099 120.400 0.172 0.000 2.097 31 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 31 K C 2.252 178.946 176.600 0.157 0.000 1.049 31 K CA 1.181 57.567 56.287 0.165 0.000 0.933 31 K CB -0.246 32.389 32.500 0.226 0.000 0.717 31 K HN 0.029 nan 8.250 nan 0.000 0.442 32 S N 0.399 116.167 115.700 0.113 0.000 2.355 32 S HA -0.052 4.417 4.470 -0.001 0.000 0.222 32 S C 2.020 176.826 174.600 0.343 0.000 1.031 32 S CA 0.860 59.170 58.200 0.183 0.000 0.993 32 S CB -0.325 62.908 63.200 0.056 0.000 0.859 32 S HN 0.360 nan 8.310 nan 0.000 0.453 33 Y N 1.340 121.710 120.300 0.116 0.000 2.263 33 Y HA -0.089 4.461 4.550 -0.001 0.000 0.292 33 Y C 2.824 178.716 175.900 -0.014 0.000 1.130 33 Y CA 0.155 58.337 58.100 0.137 0.000 1.179 33 Y CB -0.327 38.276 38.460 0.240 0.000 0.998 33 Y HN 0.298 nan 8.280 nan 0.000 0.532 34 A N 0.507 123.299 122.820 -0.046 0.000 1.892 34 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 34 A C 2.110 179.576 177.584 -0.197 0.000 1.188 34 A CA 1.793 53.538 52.037 -0.487 0.000 0.631 34 A CB -1.030 17.648 19.000 -0.535 0.000 0.822 34 A HN 0.449 nan 8.150 nan 0.000 0.447 35 L N -0.083 121.082 121.223 -0.096 0.000 2.046 35 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 35 L C 2.270 179.190 176.870 0.084 0.000 1.077 35 L CA 1.753 56.525 54.840 -0.112 0.000 0.747 35 L CB -0.394 41.419 42.059 -0.410 0.000 0.896 35 L HN 0.465 nan 8.230 nan 0.000 0.432 36 I N -1.586 119.086 120.570 0.170 0.000 2.163 36 I HA -0.394 3.776 4.170 -0.001 0.000 0.243 36 I C 2.519 178.736 176.117 0.166 0.000 1.085 36 I CA 1.438 62.920 61.300 0.302 0.000 1.347 36 I CB -0.594 37.567 38.000 0.269 0.000 1.044 36 I HN 0.365 nan 8.210 nan 0.000 0.408 37 c N 0.778 119.417 118.600 0.065 0.000 2.413 37 c HA -0.169 4.401 4.570 -0.001 0.000 0.276 37 c C 3.209 177.310 174.090 0.017 0.000 1.236 37 c CA 0.930 57.269 56.329 0.017 0.000 1.735 37 c CB -1.335 41.138 42.510 -0.061 0.000 2.031 37 c HN 0.614 nan 8.230 nan 0.000 0.474 38 A N -0.814 122.026 122.820 0.032 0.000 1.902 38 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 38 A C 1.993 179.655 177.584 0.130 0.000 1.181 38 A CA 1.807 53.903 52.037 0.099 0.000 0.623 38 A CB -1.000 18.082 19.000 0.136 0.000 0.818 38 A HN 0.683 nan 8.150 nan 0.000 0.443 39 Y N 0.594 120.878 120.300 -0.026 0.000 2.165 39 Y HA -0.172 4.378 4.550 -0.001 0.000 0.286 39 Y C 1.884 177.575 175.900 -0.347 0.000 1.155 39 Y CA 1.939 59.757 58.100 -0.471 0.000 1.164 39 Y CB -0.266 37.555 38.460 -1.065 0.000 0.978 39 Y HN 0.222 nan 8.280 nan 0.000 0.513 40 L N 0.305 121.476 121.223 -0.086 0.000 2.353 40 L HA -0.198 4.141 4.340 -0.001 0.000 0.220 40 L C 0.974 177.759 176.870 -0.143 0.000 1.133 40 L CA 1.010 55.802 54.840 -0.080 0.000 0.798 40 L CB -0.390 41.685 42.059 0.026 0.000 0.922 40 L HN 0.320 nan 8.230 nan 0.000 0.445 41 N N -1.824 116.789 118.700 -0.146 0.000 2.235 41 N HA -0.020 4.719 4.740 -0.001 0.000 0.231 41 N C 1.184 176.584 175.510 -0.183 0.000 1.177 41 N CA -0.075 52.895 53.050 -0.134 0.000 0.874 41 N CB 0.459 38.896 38.487 -0.083 0.000 1.097 41 N HN 0.232 nan 8.380 nan 0.000 0.518 42 Y N 2.556 122.611 120.300 -0.408 0.000 2.102 42 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 42 Y C 1.953 177.676 175.900 -0.296 0.000 1.178 42 Y CA 1.880 59.716 58.100 -0.440 0.000 1.146 42 Y CB 0.149 38.122 38.460 -0.812 0.000 0.968 42 Y HN -0.104 nan 8.280 nan 0.000 0.504 43 K N -0.137 120.128 120.400 -0.225 0.000 2.362 43 K HA -0.129 4.190 4.320 -0.001 0.000 0.200 43 K C 1.565 178.028 176.600 -0.228 0.000 1.046 43 K CA 1.367 57.534 56.287 -0.200 0.000 0.952 43 K CB -0.051 32.393 32.500 -0.094 0.000 0.753 43 K HN 0.552 nan 8.250 nan 0.000 0.466 44 E N -0.011 120.059 120.200 -0.217 0.000 2.431 44 E HA -0.024 4.326 4.350 -0.001 0.000 0.200 44 E C -0.227 176.257 176.600 -0.193 0.000 0.995 44 E CA 0.288 56.586 56.400 -0.170 0.000 0.915 44 E CB 0.593 30.223 29.700 -0.116 0.000 0.930 44 E HN 0.067 nan 8.360 nan 0.000 0.496 45 D N -0.428 119.813 120.400 -0.264 0.000 2.445 45 D HA 0.217 4.857 4.640 -0.001 0.000 0.236 45 D C 0.109 176.227 176.300 -0.304 0.000 1.315 45 D CA -0.096 53.769 54.000 -0.225 0.000 0.924 45 D CB 0.765 41.489 40.800 -0.127 0.000 1.447 45 D HN -0.043 nan 8.370 nan 0.000 0.532 46 A N 2.524 125.083 122.820 -0.434 0.000 1.968 46 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 46 A C 1.774 179.311 177.584 -0.079 0.000 1.169 46 A CA 1.078 52.828 52.037 -0.478 0.000 0.638 46 A CB -0.090 18.598 19.000 -0.520 0.000 0.812 46 A HN 0.530 nan 8.150 nan 0.000 0.446 47 E N -0.303 119.852 120.200 -0.074 0.000 2.077 47 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 47 E C 1.944 178.544 176.600 -0.001 0.000 0.989 47 E CA 1.231 57.621 56.400 -0.018 0.000 0.800 47 E CB -0.233 29.448 29.700 -0.031 0.000 0.746 47 E HN 0.711 nan 8.360 nan 0.000 0.452 48 N N 0.226 118.918 118.700 -0.013 0.000 2.104 48 N HA -0.237 4.503 4.740 -0.001 0.000 0.190 48 N C 1.700 177.228 175.510 0.030 0.000 1.024 48 N CA 1.126 54.173 53.050 -0.006 0.000 0.853 48 N CB -0.204 38.271 38.487 -0.019 0.000 1.008 48 N HN 0.173 nan 8.380 nan 0.000 0.424 49 Y N 1.189 121.471 120.300 -0.029 0.000 2.163 49 Y HA -0.071 4.479 4.550 -0.001 0.000 0.288 49 Y C 1.946 177.873 175.900 0.045 0.000 1.136 49 Y CA 1.826 59.944 58.100 0.029 0.000 1.147 49 Y CB -0.377 38.186 38.460 0.171 0.000 0.987 49 Y HN 0.206 nan 8.280 nan 0.000 0.509 50 E N -0.264 119.979 120.200 0.072 0.000 2.097 50 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 50 E C 2.265 178.814 176.600 -0.086 0.000 1.000 50 E CA 1.583 57.973 56.400 -0.016 0.000 0.804 50 E CB -0.157 29.584 29.700 0.068 0.000 0.740 50 E HN 0.484 nan 8.360 nan 0.000 0.454 51 R N 0.216 120.678 120.500 -0.063 0.000 2.075 51 R HA -0.028 4.311 4.340 -0.001 0.000 0.232 51 R C 2.405 178.652 176.300 -0.088 0.000 1.126 51 R CA 1.049 57.115 56.100 -0.057 0.000 0.963 51 R CB -0.279 29.999 30.300 -0.037 0.000 0.858 51 R HN 0.114 nan 8.270 nan 0.000 0.435 52 A N 1.384 124.121 122.820 -0.138 0.000 1.930 52 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 52 A C 2.367 179.843 177.584 -0.180 0.000 1.175 52 A CA 1.582 53.526 52.037 -0.155 0.000 0.627 52 A CB -0.511 18.381 19.000 -0.180 0.000 0.815 52 A HN 0.383 nan 8.150 nan 0.000 0.443 53 A N -0.027 122.590 122.820 -0.338 0.000 1.877 53 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 53 A C 1.890 179.449 177.584 -0.042 0.000 1.186 53 A CA 1.702 53.573 52.037 -0.278 0.000 0.620 53 A CB -0.554 18.181 19.000 -0.442 0.000 0.822 53 A HN 0.612 nan 8.150 nan 0.000 0.443 54 E N -0.009 120.159 120.200 -0.053 0.000 2.085 54 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 54 E C 1.562 178.173 176.600 0.018 0.000 0.994 54 E CA 1.309 57.705 56.400 -0.007 0.000 0.801 54 E CB -0.205 29.486 29.700 -0.015 0.000 0.743 54 E HN 0.535 nan 8.360 nan 0.000 0.453 55 D N 0.157 120.568 120.400 0.018 0.000 2.104 55 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 55 D C 1.642 178.000 176.300 0.097 0.000 0.994 55 D CA 0.798 54.824 54.000 0.042 0.000 0.830 55 D CB -0.376 40.442 40.800 0.031 0.000 0.959 55 D HN 0.102 nan 8.370 nan 0.000 0.452 56 F N 1.886 121.828 119.950 -0.014 0.000 2.134 56 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 56 F C 1.741 177.608 175.800 0.112 0.000 1.097 56 F CA 1.374 59.404 58.000 0.050 0.000 1.264 56 F CB -0.079 38.894 39.000 -0.046 0.000 1.001 56 F HN -0.207 nan 8.300 nan 0.000 0.479 57 D N -0.112 120.327 120.400 0.066 0.000 2.133 57 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 57 D C 2.497 178.746 176.300 -0.084 0.000 0.997 57 D CA 1.737 55.725 54.000 -0.019 0.000 0.840 57 D CB -0.560 40.263 40.800 0.037 0.000 0.947 57 D HN 0.285 nan 8.370 nan 0.000 0.452 58 S N 0.216 115.888 115.700 -0.046 0.000 2.356 58 S HA -0.117 4.353 4.470 -0.001 0.000 0.223 58 S C 2.096 176.653 174.600 -0.072 0.000 1.032 58 S CA 1.149 59.319 58.200 -0.051 0.000 1.005 58 S CB -0.219 62.967 63.200 -0.024 0.000 0.867 58 S HN 0.382 nan 8.310 nan 0.000 0.449 59 A N 0.944 123.744 122.820 -0.033 0.000 1.933 59 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 59 A C 2.289 179.855 177.584 -0.031 0.000 1.175 59 A CA 1.299 53.373 52.037 0.061 0.000 0.628 59 A CB -0.824 18.352 19.000 0.293 0.000 0.814 59 A HN 0.341 nan 8.150 nan 0.000 0.444 60 V N 0.248 120.044 119.914 -0.197 0.000 2.490 60 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 60 V C 2.374 178.349 176.094 -0.198 0.000 1.061 60 V CA 2.261 64.402 62.300 -0.265 0.000 1.064 60 V CB -0.616 31.018 31.823 -0.314 0.000 0.670 60 V HN 0.550 nan 8.190 nan 0.000 0.461 61 K N -0.866 119.439 120.400 -0.159 0.000 2.209 61 K HA -0.176 4.144 4.320 -0.001 0.000 0.204 61 K C 2.159 178.651 176.600 -0.180 0.000 1.048 61 K CA 1.589 57.794 56.287 -0.137 0.000 0.940 61 K CB -0.448 31.986 32.500 -0.110 0.000 0.729 61 K HN 0.488 nan 8.250 nan 0.000 0.451 62 c N 0.702 119.149 118.600 -0.256 0.000 2.422 62 c HA -0.108 4.461 4.570 -0.001 0.000 0.279 62 c C 3.066 176.971 174.090 -0.307 0.000 1.305 62 c CA 1.525 57.601 56.329 -0.423 0.000 1.757 62 c CB -1.153 40.852 42.510 -0.841 0.000 1.962 62 c HN 0.634 nan 8.230 nan 0.000 0.499 63 T N -1.395 113.057 114.554 -0.170 0.000 2.821 63 T HA 0.314 4.663 4.350 -0.001 0.000 0.267 63 T C 1.184 175.845 174.700 -0.065 0.000 1.046 63 T CA 1.431 63.494 62.100 -0.062 0.000 1.139 63 T CB -0.568 68.170 68.868 -0.215 0.000 0.871 63 T HN 1.214 nan 8.240 nan 0.000 0.454 67 E N 1.970 122.187 120.200 0.028 0.000 2.351 67 E HA 0.148 4.497 4.350 -0.001 0.000 0.266 67 E C -0.094 176.541 176.600 0.058 0.000 1.031 67 E CA -0.080 56.345 56.400 0.042 0.000 0.911 67 E CB 0.578 30.308 29.700 0.049 0.000 0.986 67 E HN 0.267 nan 8.360 nan 0.000 0.446 68 G N 2.620 111.454 108.800 0.057 0.000 2.415 68 G HA2 0.382 4.341 3.960 -0.001 0.000 0.269 68 G HA3 0.382 4.341 3.960 -0.001 0.000 0.269 68 G C -0.709 174.251 174.900 0.100 0.000 1.209 68 G CA -0.546 44.593 45.100 0.065 0.000 0.835 68 G HN 0.435 nan 8.290 nan 0.000 0.534 69 V N 3.278 123.272 119.914 0.134 0.000 2.380 69 V HA 0.151 4.271 4.120 -0.001 0.000 0.272 69 V C -0.733 175.448 176.094 0.145 0.000 1.011 69 V CA -0.859 61.558 62.300 0.195 0.000 0.826 69 V CB 1.157 33.206 31.823 0.376 0.000 1.040 69 V HN 0.761 nan 8.190 nan 0.000 0.441 70 D N 3.601 124.028 120.400 0.046 0.000 2.365 70 D HA 0.300 4.939 4.640 -0.001 0.000 0.237 70 D C 0.898 177.128 176.300 -0.116 0.000 1.190 70 D CA -0.089 53.838 54.000 -0.123 0.000 0.867 70 D CB 1.583 42.197 40.800 -0.309 0.000 1.050 70 D HN 0.398 nan 8.370 nan 0.000 0.491 71 L N 3.204 124.410 121.223 -0.028 0.000 2.395 71 L HA -0.012 4.327 4.340 -0.001 0.000 0.218 71 L C 0.662 177.630 176.870 0.164 0.000 1.130 71 L CA 0.052 54.950 54.840 0.096 0.000 0.826 71 L CB -0.340 41.770 42.059 0.085 0.000 0.941 71 L HN 0.568 nan 8.230 nan 0.000 0.451 72 H N 0.251 119.388 119.070 0.112 0.000 2.655 72 H HA -0.168 4.387 4.556 -0.001 0.000 0.313 72 H C 1.378 176.777 175.328 0.119 0.000 1.141 72 H CA 0.962 57.068 56.048 0.097 0.000 1.138 72 H CB -1.192 28.619 29.762 0.080 0.000 1.446 72 H HN 0.636 nan 8.280 nan 0.000 0.415 73 E N -0.051 120.264 120.200 0.192 0.000 2.347 73 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 73 E C 1.955 178.703 176.600 0.246 0.000 1.008 73 E CA 1.134 57.684 56.400 0.251 0.000 0.852 73 E CB -0.136 29.625 29.700 0.101 0.000 0.783 73 E HN 0.539 nan 8.360 nan 0.000 0.505 74 G N 1.219 110.125 108.800 0.177 0.000 3.189 74 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.225 74 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.225 74 G C 0.331 175.316 174.900 0.143 0.000 1.159 74 G CA -0.342 44.851 45.100 0.155 0.000 0.763 74 G HN 0.093 nan 8.290 nan 0.000 0.549 75 N N 0.432 119.220 118.700 0.146 0.000 2.626 75 N HA 0.324 5.063 4.740 -0.001 0.000 0.249 75 N C -1.983 173.566 175.510 0.066 0.000 1.021 75 N CA -2.096 51.015 53.050 0.101 0.000 0.886 75 N CB 2.293 40.840 38.487 0.099 0.000 1.149 75 N HN -0.215 nan 8.380 nan 0.000 0.517 76 P HA -0.128 nan 4.420 nan 0.000 0.216 76 P C 0.593 177.879 177.300 -0.023 0.000 1.150 76 P CA 1.325 64.442 63.100 0.029 0.000 0.843 76 P CB 0.450 32.198 31.700 0.080 0.000 0.787 77 E N -1.191 119.003 120.200 -0.010 0.000 2.268 77 E HA -0.059 4.291 4.350 -0.001 0.000 0.195 77 E C 1.346 177.918 176.600 -0.047 0.000 0.995 77 E CA 0.676 57.059 56.400 -0.027 0.000 0.836 77 E CB -0.240 29.445 29.700 -0.024 0.000 0.763 77 E HN 0.306 nan 8.360 nan 0.000 0.491 78 L N 0.316 121.508 121.223 -0.051 0.000 2.766 78 L HA 0.106 4.445 4.340 -0.001 0.000 0.242 78 L C 1.565 178.449 176.870 0.023 0.000 1.136 78 L CA -0.387 54.411 54.840 -0.071 0.000 0.933 78 L CB 0.330 42.236 42.059 -0.256 0.000 1.241 78 L HN 0.108 nan 8.230 nan 0.000 0.522 79 I N 0.989 121.550 120.570 -0.015 0.000 2.163 79 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 79 I C 2.236 178.387 176.117 0.058 0.000 1.085 79 I CA 1.761 63.034 61.300 -0.046 0.000 1.347 79 I CB -0.694 37.048 38.000 -0.430 0.000 1.044 79 I HN 0.328 nan 8.210 nan 0.000 0.408 80 E N 0.449 120.670 120.200 0.035 0.000 2.047 80 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 80 E C 2.136 178.809 176.600 0.122 0.000 0.987 80 E CA 0.977 57.446 56.400 0.115 0.000 0.799 80 E CB -0.305 29.437 29.700 0.070 0.000 0.752 80 E HN 0.367 nan 8.360 nan 0.000 0.449 81 E N 0.761 121.010 120.200 0.082 0.000 2.058 81 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 81 E C 2.206 178.893 176.600 0.144 0.000 0.997 81 E CA 1.546 57.996 56.400 0.083 0.000 0.801 81 E CB -0.422 29.300 29.700 0.038 0.000 0.746 81 E HN 0.323 nan 8.360 nan 0.000 0.450 82 G N 0.065 108.996 108.800 0.219 0.000 2.422 82 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 82 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 82 G C 1.492 176.534 174.900 0.237 0.000 1.146 82 G CA 0.633 45.899 45.100 0.277 0.000 0.769 82 G HN 0.333 nan 8.290 nan 0.000 0.547 83 F N 1.504 121.486 119.950 0.054 0.000 2.146 83 F HA 0.069 4.596 4.527 -0.001 0.000 0.298 83 F C 2.626 178.436 175.800 0.018 0.000 1.096 83 F CA 1.625 59.605 58.000 -0.034 0.000 1.275 83 F CB -0.130 38.658 39.000 -0.354 0.000 1.008 83 F HN 0.244 nan 8.300 nan 0.000 0.480 84 E N 0.128 120.327 120.200 -0.002 0.000 2.110 84 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 84 E C 2.177 178.731 176.600 -0.077 0.000 0.988 84 E CA 1.395 57.743 56.400 -0.087 0.000 0.804 84 E CB -0.238 29.456 29.700 -0.009 0.000 0.745 84 E HN 0.374 nan 8.360 nan 0.000 0.458 85 K N 0.638 121.047 120.400 0.015 0.000 2.032 85 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 85 K C 2.056 178.675 176.600 0.031 0.000 1.048 85 K CA 1.440 57.752 56.287 0.041 0.000 0.927 85 K CB -0.262 32.302 32.500 0.106 0.000 0.712 85 K HN 0.114 nan 8.250 nan 0.000 0.441 86 F N 1.782 121.646 119.950 -0.144 0.000 2.095 86 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 86 F C 1.649 177.291 175.800 -0.264 0.000 1.104 86 F CA 1.526 59.401 58.000 -0.208 0.000 1.232 86 F CB -0.306 38.476 39.000 -0.364 0.000 0.987 86 F HN -0.020 nan 8.300 nan 0.000 0.475 87 L N 0.202 121.087 121.223 -0.564 0.000 2.046 87 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 87 L C 2.887 179.535 176.870 -0.370 0.000 1.077 87 L CA 1.181 55.647 54.840 -0.622 0.000 0.747 87 L CB -1.332 40.438 42.059 -0.481 0.000 0.896 87 L HN 0.324 nan 8.230 nan 0.000 0.432 88 A N -0.549 122.134 122.820 -0.228 0.000 1.873 88 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 88 A C 2.508 180.023 177.584 -0.114 0.000 1.186 88 A CA 2.009 53.965 52.037 -0.134 0.000 0.616 88 A CB -0.641 18.314 19.000 -0.075 0.000 0.823 88 A HN 0.352 nan 8.150 nan 0.000 0.442 89 S N -0.563 115.078 115.700 -0.098 0.000 2.382 89 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 89 S C 1.444 176.014 174.600 -0.050 0.000 1.027 89 S CA 1.374 59.553 58.200 -0.035 0.000 0.991 89 S CB -0.235 62.989 63.200 0.040 0.000 0.823 89 S HN 0.346 nan 8.310 nan 0.000 0.469 90 L N 0.852 121.978 121.223 -0.161 0.000 2.592 90 L HA 0.275 4.615 4.340 -0.001 0.000 0.227 90 L C 0.562 177.351 176.870 -0.134 0.000 1.127 90 L CA 0.497 55.251 54.840 -0.143 0.000 0.884 90 L CB -0.487 41.383 42.059 -0.316 0.000 1.065 90 L HN 0.126 nan 8.230 nan 0.000 0.457 91 K N 0.069 120.384 120.400 -0.141 0.000 3.096 91 K HA -0.199 4.120 4.320 -0.001 0.000 0.266 91 K C -0.049 176.481 176.600 -0.116 0.000 1.043 91 K CA 0.334 56.558 56.287 -0.105 0.000 0.758 91 K CB -1.840 30.626 32.500 -0.057 0.000 1.260 91 K HN 0.262 nan 8.250 nan 0.000 0.481 92 I N 1.038 121.498 120.570 -0.184 0.000 2.519 92 I HA 0.012 4.182 4.170 -0.001 0.000 0.287 92 I C 0.982 177.021 176.117 -0.132 0.000 1.047 92 I CA -0.434 60.763 61.300 -0.171 0.000 1.381 92 I CB 0.544 38.374 38.000 -0.282 0.000 1.417 92 I HN 0.073 nan 8.210 nan 0.000 0.540 93 D N 6.197 126.543 120.400 -0.091 0.000 2.342 93 D HA 0.018 4.657 4.640 -0.001 0.000 0.260 93 D C 1.044 177.298 176.300 -0.077 0.000 1.278 93 D CA 0.206 54.164 54.000 -0.070 0.000 0.910 93 D CB 0.650 41.422 40.800 -0.048 0.000 1.079 93 D HN 0.404 nan 8.370 nan 0.000 0.496 94 R N 2.679 123.134 120.500 -0.076 0.000 2.280 94 R HA -0.020 4.319 4.340 -0.001 0.000 0.207 94 R C 1.352 177.632 176.300 -0.033 0.000 1.043 94 R CA 0.634 56.693 56.100 -0.068 0.000 1.006 94 R CB 0.380 30.637 30.300 -0.070 0.000 0.885 94 R HN 0.336 nan 8.270 nan 0.000 0.467 95 K N -0.151 120.231 120.400 -0.029 0.000 2.444 95 K HA 0.127 4.446 4.320 -0.001 0.000 0.193 95 K C 1.014 177.605 176.600 -0.016 0.000 1.024 95 K CA 0.385 56.663 56.287 -0.015 0.000 1.077 95 K CB 0.815 33.307 32.500 -0.013 0.000 0.833 95 K HN 0.048 nan 8.250 nan 0.000 0.517 96 A N 0.572 123.374 122.820 -0.029 0.000 2.503 96 A HA 0.218 4.538 4.320 -0.001 0.000 0.263 96 A C 1.439 178.993 177.584 -0.050 0.000 1.258 96 A CA -0.232 51.782 52.037 -0.037 0.000 0.936 96 A CB -0.117 18.854 19.000 -0.047 0.000 1.070 96 A HN 0.111 nan 8.150 nan 0.000 0.522 97 L N -0.679 120.529 121.223 -0.025 0.000 2.083 97 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 97 L C 2.772 179.638 176.870 -0.008 0.000 1.083 97 L CA 1.384 56.218 54.840 -0.009 0.000 0.752 97 L CB -0.739 41.365 42.059 0.076 0.000 0.899 97 L HN 0.485 nan 8.230 nan 0.000 0.433 98 G N -0.610 108.195 108.800 0.009 0.000 2.446 98 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.217 98 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.217 98 G C 1.823 176.717 174.900 -0.010 0.000 1.168 98 G CA 1.148 46.255 45.100 0.011 0.000 0.771 98 G HN 0.378 nan 8.290 nan 0.000 0.551 99 S N 0.071 115.755 115.700 -0.027 0.000 2.368 99 S HA -0.035 4.434 4.470 -0.001 0.000 0.225 99 S C 2.476 177.026 174.600 -0.082 0.000 1.030 99 S CA 1.279 59.459 58.200 -0.034 0.000 0.999 99 S CB -0.298 62.883 63.200 -0.030 0.000 0.844 99 S HN 0.335 nan 8.310 nan 0.000 0.459 100 L N 0.825 121.934 121.223 -0.189 0.000 2.046 100 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 100 L C 2.976 179.644 176.870 -0.337 0.000 1.077 100 L CA 1.301 55.851 54.840 -0.484 0.000 0.747 100 L CB -0.997 40.596 42.059 -0.776 0.000 0.896 100 L HN 0.570 nan 8.230 nan 0.000 0.432 101 c N 0.406 118.934 118.600 -0.121 0.000 2.413 101 c HA -0.191 4.379 4.570 -0.001 0.000 0.276 101 c C 3.211 177.372 174.090 0.119 0.000 1.248 101 c CA 1.722 58.071 56.329 0.034 0.000 1.742 101 c CB -0.899 41.640 42.510 0.048 0.000 2.017 101 c HN 0.701 nan 8.230 nan 0.000 0.481 102 T N -0.601 113.997 114.554 0.073 0.000 2.929 102 T HA -0.104 4.245 4.350 -0.001 0.000 0.271 102 T C 1.578 176.361 174.700 0.139 0.000 1.085 102 T CA 1.690 63.851 62.100 0.101 0.000 1.125 102 T CB -0.644 68.261 68.868 0.061 0.000 0.874 102 T HN 0.624 nan 8.240 nan 0.000 0.494 103 L N -0.684 120.628 121.223 0.149 0.000 2.478 103 L HA 0.243 4.582 4.340 -0.001 0.000 0.223 103 L C 2.169 179.227 176.870 0.313 0.000 1.140 103 L CA 0.236 55.203 54.840 0.211 0.000 0.842 103 L CB -0.601 41.606 42.059 0.246 0.000 0.953 103 L HN 0.189 nan 8.230 nan 0.000 0.452 104 F N 1.208 121.302 119.950 0.241 0.000 2.126 104 F HA -0.297 4.230 4.527 -0.001 0.000 0.299 104 F C 2.713 178.634 175.800 0.202 0.000 1.096 104 F CA 1.790 59.938 58.000 0.247 0.000 1.255 104 F CB -0.241 38.882 39.000 0.206 0.000 0.997 104 F HN 0.114 nan 8.300 nan 0.000 0.479 105 Q N 1.335 121.186 119.800 0.086 0.000 2.096 105 Q HA -0.293 4.047 4.340 -0.001 0.000 0.204 105 Q C 2.303 178.272 176.000 -0.050 0.000 0.982 105 Q CA 2.228 58.030 55.803 -0.001 0.000 0.850 105 Q CB -0.533 28.257 28.738 0.087 0.000 0.901 105 Q HN 0.590 nan 8.270 nan 0.000 0.422 106 K N -0.082 120.318 120.400 0.000 0.000 2.103 106 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 106 K C 2.244 178.814 176.600 -0.049 0.000 1.052 106 K CA 0.781 57.064 56.287 -0.007 0.000 0.945 106 K CB -0.026 32.496 32.500 0.036 0.000 0.722 106 K HN 0.264 nan 8.250 nan 0.000 0.443 107 L N -0.351 120.838 121.223 -0.056 0.000 2.313 107 L HA -0.038 4.302 4.340 -0.001 0.000 0.214 107 L C 0.640 177.419 176.870 -0.151 0.000 1.119 107 L CA 0.383 55.176 54.840 -0.078 0.000 0.809 107 L CB 0.125 42.170 42.059 -0.023 0.000 0.933 107 L HN 0.150 nan 8.230 nan 0.000 0.449 108 Y N 0.934 120.976 120.300 -0.430 0.000 2.562 108 Y HA 0.527 5.077 4.550 -0.001 0.000 0.363 108 Y C 0.481 176.243 175.900 -0.230 0.000 0.991 108 Y CA -1.355 56.487 58.100 -0.430 0.000 1.121 108 Y CB 0.190 38.165 38.460 -0.807 0.000 1.159 108 Y HN -0.034 nan 8.280 nan 0.000 0.651 109 A N 3.509 126.138 122.820 -0.318 0.000 2.498 109 A HA 0.485 4.805 4.320 -0.001 0.000 0.239 109 A C -0.070 177.446 177.584 -0.112 0.000 1.068 109 A CA 0.011 51.950 52.037 -0.163 0.000 0.766 109 A CB -0.258 18.671 19.000 -0.118 0.000 1.003 109 A HN 0.718 nan 8.150 nan 0.000 0.497 110 I N 0.429 120.988 120.570 -0.019 0.000 2.608 110 I HA 0.692 4.862 4.170 -0.001 0.000 0.295 110 I C -2.133 173.974 176.117 -0.017 0.000 1.049 110 I CA -2.153 59.151 61.300 0.005 0.000 1.063 110 I CB 1.630 39.663 38.000 0.055 0.000 1.248 110 I HN 0.519 nan 8.210 nan 0.000 0.424 111 P HA 0.395 nan 4.420 nan 0.000 0.273 111 P C -1.253 175.995 177.300 -0.087 0.000 1.250 111 P CA 0.197 63.230 63.100 -0.111 0.000 0.793 111 P CB 0.459 32.098 31.700 -0.101 0.000 1.011 112 H N -2.420 116.600 119.070 -0.083 0.000 2.943 112 H HA 0.630 5.186 4.556 -0.001 0.000 0.323 112 H C -0.677 174.614 175.328 -0.061 0.000 1.296 112 H CA -1.010 54.975 56.048 -0.105 0.000 1.155 112 H CB 0.318 29.959 29.762 -0.201 0.000 1.882 112 H HN 0.326 nan 8.280 nan 0.000 0.553 113 N N 0.000 118.816 118.700 0.193 0.000 1.763 113 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 113 N CA 0.000 53.125 53.050 0.125 0.000 0.885 113 N CB 0.000 38.521 38.487 0.057 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667