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 3ia0_1_a DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.245 121.448 120.200 0.005 0.000 2.272 4 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 4 E C -1.384 175.221 176.600 0.007 0.000 0.877 4 E CA -0.662 55.742 56.400 0.006 0.000 0.755 4 E CB 2.239 31.942 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.776 123.281 120.500 0.008 0.000 2.295 5 R HA 0.481 4.820 4.340 -0.000 0.000 0.324 5 R C -0.429 175.877 176.300 0.011 0.000 0.968 5 R CA -0.689 55.417 56.100 0.010 0.000 0.837 5 R CB 0.983 31.288 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.669 125.247 120.570 0.014 0.000 2.509 6 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 6 I C 0.356 176.485 176.117 0.021 0.000 1.020 6 I CA -0.988 60.322 61.300 0.015 0.000 1.088 6 I CB 1.870 39.880 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.055 125.636 120.570 0.018 0.000 2.396 7 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 7 I C -0.033 176.100 176.117 0.025 0.000 0.999 7 I CA -0.399 60.913 61.300 0.021 0.000 1.310 7 I CB 0.763 38.769 38.000 0.010 0.000 1.404 7 I HN 0.462 nan 8.210 nan 0.000 0.496 8 Q N 6.129 125.956 119.800 0.045 0.000 2.337 8 Q HA 0.304 4.644 4.340 -0.000 0.000 0.264 8 Q C -1.226 174.809 176.000 0.058 0.000 1.007 8 Q CA -0.554 55.284 55.803 0.059 0.000 0.727 8 Q CB 1.964 30.756 28.738 0.090 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.281 123.468 120.200 -0.023 0.000 2.166 9 E HA 0.123 4.473 4.350 -0.000 0.000 0.279 9 E C -0.638 175.905 176.600 -0.096 0.000 1.095 9 E CA -0.156 56.154 56.400 -0.150 0.000 0.888 9 E CB 0.202 29.816 29.700 -0.143 0.000 1.041 9 E HN 0.350 nan 8.360 nan 0.000 0.414 10 F N 1.489 121.438 119.950 -0.002 0.000 2.385 10 F HA 0.565 5.092 4.527 -0.000 0.000 0.336 10 F C -0.056 175.742 175.800 -0.004 0.000 1.100 10 F CA -1.208 56.790 58.000 -0.002 0.000 1.116 10 F CB 0.598 39.598 39.000 0.000 0.000 1.166 10 F HN 0.074 nan 8.300 nan 0.000 0.511 11 V N -0.227 119.802 119.914 0.192 0.000 3.087 11 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 11 V C -2.784 173.372 176.094 0.103 0.000 1.187 11 V CA -2.077 60.292 62.300 0.114 0.000 0.999 11 V CB 1.066 32.903 31.823 0.023 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.517 nan 4.420 nan 0.000 0.271 12 P C 0.356 177.650 177.300 -0.010 0.000 1.216 12 P CA 0.470 63.592 63.100 0.037 0.000 0.776 12 P CB 0.734 32.453 31.700 0.031 0.000 0.881 13 G N 1.624 110.406 108.800 -0.030 0.000 2.580 13 G HA2 0.370 4.329 3.960 -0.000 0.000 0.278 13 G HA3 0.370 4.329 3.960 -0.000 0.000 0.278 13 G C -0.808 173.992 174.900 -0.168 0.000 1.212 13 G CA -0.711 44.341 45.100 -0.081 0.000 0.939 13 G HN 0.414 nan 8.290 nan 0.000 0.513 14 K N 0.606 120.828 120.400 -0.296 0.000 2.449 14 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 14 K C -0.649 175.596 176.600 -0.591 0.000 0.989 14 K CA -0.223 55.649 56.287 -0.692 0.000 0.916 14 K CB 1.524 33.440 32.500 -0.974 0.000 1.136 14 K HN 0.608 nan 8.250 nan 0.000 0.439 15 Q N 1.946 121.568 119.800 -0.296 0.000 2.352 15 Q HA 0.229 4.569 4.340 -0.000 0.000 0.270 15 Q C -1.674 174.442 176.000 0.192 0.000 1.006 15 Q CA -0.703 55.107 55.803 0.011 0.000 0.880 15 Q CB 2.026 30.755 28.738 -0.015 0.000 1.392 15 Q HN 0.303 nan 8.270 nan 0.000 0.401 16 V N 3.917 123.961 119.914 0.217 0.000 2.334 16 V HA 0.209 4.328 4.120 -0.000 0.000 0.267 16 V C 0.642 176.789 176.094 0.088 0.000 1.040 16 V CA -0.020 62.368 62.300 0.146 0.000 0.866 16 V CB 0.836 32.727 31.823 0.113 0.000 1.019 16 V HN 0.999 nan 8.190 nan 0.000 0.468 17 T N 5.345 119.942 114.554 0.072 0.000 2.937 17 T HA 0.205 4.554 4.350 -0.000 0.000 0.260 17 T C 0.237 174.966 174.700 0.049 0.000 1.051 17 T CA 0.920 63.051 62.100 0.052 0.000 1.141 17 T CB -0.054 68.840 68.868 0.044 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.798 119.457 121.223 0.053 0.000 2.466 18 L HA 0.923 5.262 4.340 -0.000 0.000 0.258 18 L C -1.484 175.424 176.870 0.064 0.000 0.973 18 L CA -1.802 53.073 54.840 0.059 0.000 0.826 18 L CB 1.703 43.795 42.059 0.054 0.000 1.372 18 L HN -0.143 nan 8.230 nan 0.000 0.409 19 A N 0.676 123.541 122.820 0.075 0.000 2.605 19 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 19 A C -1.531 176.105 177.584 0.086 0.000 1.216 19 A CA -0.207 51.866 52.037 0.060 0.000 0.742 19 A CB -0.030 18.984 19.000 0.025 0.000 1.170 19 A HN 0.955 nan 8.150 nan 0.000 0.443 20 H N 2.075 121.142 119.070 -0.005 0.000 2.538 20 H HA 0.640 5.195 4.556 -0.000 0.000 0.353 20 H C -0.886 174.436 175.328 -0.009 0.000 1.109 20 H CA -0.622 55.425 56.048 -0.003 0.000 1.192 20 H CB 1.378 31.143 29.762 0.005 0.000 1.555 20 H HN 0.579 nan 8.280 nan 0.000 0.518 21 L N 6.932 127.925 121.223 -0.383 0.000 2.295 21 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 21 L C -1.224 175.534 176.870 -0.187 0.000 1.035 21 L CA -0.569 54.146 54.840 -0.209 0.000 0.806 21 L CB 0.645 42.594 42.059 -0.183 0.000 1.214 21 L HN 0.791 nan 8.230 nan 0.000 0.426 22 I N 5.491 126.046 120.570 -0.026 0.000 2.495 22 I HA 0.313 4.483 4.170 -0.000 0.000 0.277 22 I C 0.207 176.291 176.117 -0.055 0.000 1.045 22 I CA -0.430 60.882 61.300 0.019 0.000 1.135 22 I CB 1.672 39.739 38.000 0.111 0.000 1.241 22 I HN 0.728 nan 8.210 nan 0.000 0.469 23 A N 4.029 126.769 122.820 -0.134 0.000 2.354 23 A HA 0.486 4.806 4.320 -0.000 0.000 0.269 23 A C 0.109 177.490 177.584 -0.339 0.000 1.109 23 A CA 0.005 51.818 52.037 -0.373 0.000 0.800 23 A CB -0.279 18.398 19.000 -0.538 0.000 1.045 23 A HN 0.937 nan 8.150 nan 0.000 0.489 24 H N -0.137 118.945 119.070 0.021 0.000 2.794 24 H HA -0.117 4.439 4.556 -0.000 0.000 0.334 24 H C -2.244 173.099 175.328 0.024 0.000 1.154 24 H CA 0.279 56.338 56.048 0.019 0.000 1.129 24 H CB -1.515 28.256 29.762 0.015 0.000 1.600 24 H HN 0.600 nan 8.280 nan 0.000 0.410 25 P HA 0.071 nan 4.420 nan 0.000 0.220 25 P C 1.053 178.389 177.300 0.060 0.000 1.152 25 P CA 1.628 64.767 63.100 0.064 0.000 0.812 25 P CB 0.604 32.329 31.700 0.042 0.000 0.792 26 G N 0.130 108.966 108.800 0.060 0.000 2.692 26 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 26 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 26 G C 0.481 175.397 174.900 0.026 0.000 1.243 26 G CA -0.064 45.062 45.100 0.044 0.000 0.782 26 G HN 0.208 nan 8.290 nan 0.000 0.625 27 E N -0.117 120.093 120.200 0.018 0.000 2.106 27 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 27 E C 2.012 178.616 176.600 0.007 0.000 0.984 27 E CA 1.612 58.016 56.400 0.007 0.000 0.806 27 E CB -0.008 29.694 29.700 0.003 0.000 0.750 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.249 120.455 120.200 0.011 0.000 2.031 28 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 28 E C 2.255 178.863 176.600 0.014 0.000 0.994 28 E CA 1.193 57.599 56.400 0.010 0.000 0.800 28 E CB -0.192 29.514 29.700 0.010 0.000 0.752 28 E HN 0.265 nan 8.360 nan 0.000 0.447 29 L N 0.957 122.192 121.223 0.020 0.000 2.042 29 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 29 L C 2.330 179.218 176.870 0.029 0.000 1.076 29 L CA 2.282 57.138 54.840 0.027 0.000 0.749 29 L CB -0.826 41.253 42.059 0.033 0.000 0.893 29 L HN 0.264 nan 8.230 nan 0.000 0.432 30 A N -0.789 122.044 122.820 0.022 0.000 1.908 30 A HA -0.292 4.027 4.320 -0.000 0.000 0.218 30 A C 2.463 180.053 177.584 0.011 0.000 1.181 30 A CA 2.133 54.177 52.037 0.013 0.000 0.627 30 A CB -0.623 18.373 19.000 -0.008 0.000 0.818 30 A HN 0.498 nan 8.150 nan 0.000 0.445 31 K N -0.566 119.837 120.400 0.006 0.000 2.026 31 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 31 K C 2.042 178.647 176.600 0.009 0.000 1.048 31 K CA 1.421 57.709 56.287 0.002 0.000 0.929 31 K CB -0.082 32.418 32.500 -0.001 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.739 121.147 120.400 0.013 0.000 2.032 32 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 32 K C 2.070 178.685 176.600 0.026 0.000 1.048 32 K CA 1.419 57.714 56.287 0.014 0.000 0.927 32 K CB -0.367 32.143 32.500 0.016 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.066 120.538 120.570 0.056 0.000 2.676 33 I HA -0.117 4.053 4.170 -0.000 0.000 0.259 33 I C 0.881 177.087 176.117 0.148 0.000 1.194 33 I CA 0.867 62.239 61.300 0.121 0.000 1.473 33 I CB -0.211 37.880 38.000 0.151 0.000 1.096 33 I HN 0.383 nan 8.210 nan 0.000 0.443 34 G N 1.831 110.680 108.800 0.083 0.000 2.248 34 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.252 34 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.252 34 G C -0.010 174.948 174.900 0.096 0.000 1.085 34 G CA 0.160 45.304 45.100 0.074 0.000 0.845 34 G HN 0.356 nan 8.290 nan 0.000 0.494 35 V N -3.771 116.160 119.914 0.028 0.000 3.102 35 V HA 0.970 5.089 4.120 -0.000 0.000 0.312 35 V C -2.195 173.789 176.094 -0.183 0.000 1.135 35 V CA -2.818 59.426 62.300 -0.093 0.000 1.022 35 V CB 1.734 33.512 31.823 -0.074 0.000 1.056 35 V HN 0.080 nan 8.190 nan 0.000 0.436 36 P HA 0.278 nan 4.420 nan 0.000 0.269 36 P C -0.894 176.296 177.300 -0.183 0.000 1.215 36 P CA 0.223 63.149 63.100 -0.290 0.000 0.780 36 P CB 0.327 31.760 31.700 -0.445 0.000 0.898 37 D N 1.018 121.355 120.400 -0.105 0.000 2.354 37 D HA 0.424 5.063 4.640 -0.000 0.000 0.247 37 D C 0.382 176.657 176.300 -0.042 0.000 1.138 37 D CA 0.600 54.567 54.000 -0.055 0.000 0.958 37 D CB 0.261 41.043 40.800 -0.030 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.236 122.580 122.820 -0.008 0.000 2.945 38 A HA -0.072 4.248 4.320 -0.000 0.000 0.251 38 A C 0.191 177.782 177.584 0.012 0.000 1.355 38 A CA 1.069 53.114 52.037 0.014 0.000 0.905 38 A CB -2.452 16.553 19.000 0.008 0.000 1.104 38 A HN 1.099 nan 8.150 nan 0.000 0.733 39 V N -4.369 115.545 119.914 0.000 0.000 2.962 39 V HA 0.992 5.111 4.120 -0.000 0.000 0.313 39 V C 0.479 176.577 176.094 0.006 0.000 1.099 39 V CA -0.601 61.714 62.300 0.024 0.000 0.971 39 V CB 1.423 33.292 31.823 0.076 0.000 1.028 39 V HN 1.962 nan 8.190 nan 0.000 0.430 40 A N 3.621 126.435 122.820 -0.009 0.000 2.327 40 A HA 0.808 5.127 4.320 -0.000 0.000 0.255 40 A C -0.201 177.400 177.584 0.029 0.000 1.099 40 A CA -0.357 51.654 52.037 -0.044 0.000 0.801 40 A CB 0.193 19.144 19.000 -0.082 0.000 1.062 40 A HN 0.994 nan 8.150 nan 0.000 0.496 41 I N -0.346 120.232 120.570 0.013 0.000 2.656 41 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 41 I C 0.291 176.421 176.117 0.022 0.000 1.144 41 I CA -0.433 60.894 61.300 0.044 0.000 1.038 41 I CB 2.437 40.468 38.000 0.052 0.000 1.244 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.847 115.652 108.800 0.009 0.000 2.416 42 G HA2 0.769 4.729 3.960 -0.000 0.000 0.324 42 G HA3 0.769 4.729 3.960 -0.000 0.000 0.324 42 G C -1.032 173.862 174.900 -0.011 0.000 1.194 42 G CA -0.354 44.742 45.100 -0.007 0.000 0.922 42 G HN 0.438 nan 8.290 nan 0.000 0.467 43 I N 2.088 122.675 120.570 0.029 0.000 2.436 43 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 43 I C -0.233 175.905 176.117 0.035 0.000 1.010 43 I CA -0.467 60.849 61.300 0.027 0.000 1.098 43 I CB 2.133 40.173 38.000 0.068 0.000 1.266 43 I HN 0.185 nan 8.210 nan 0.000 0.434 44 M N 5.006 124.612 119.600 0.010 0.000 2.393 44 M HA 0.407 4.887 4.480 -0.000 0.000 0.299 44 M C -0.430 175.892 176.300 0.037 0.000 1.103 44 M CA -0.675 54.638 55.300 0.023 0.000 0.910 44 M CB 2.602 35.203 32.600 0.002 0.000 1.659 44 M HN 0.561 nan 8.290 nan 0.000 0.445 45 T N 2.096 116.680 114.554 0.050 0.000 2.794 45 T HA 0.841 5.190 4.350 -0.000 0.000 0.280 45 T C -0.877 173.864 174.700 0.070 0.000 0.987 45 T CA -0.639 61.497 62.100 0.060 0.000 0.993 45 T CB 0.794 69.696 68.868 0.057 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.601 123.872 121.223 0.080 0.000 2.401 46 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 46 L C -0.271 176.666 176.870 0.111 0.000 0.991 46 L CA -0.930 53.978 54.840 0.113 0.000 0.818 46 L CB 2.863 44.983 42.059 0.102 0.000 1.321 46 L HN 0.731 nan 8.230 nan 0.000 0.413 47 T N 1.882 116.515 114.554 0.131 0.000 2.879 47 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 47 T C -2.711 172.024 174.700 0.059 0.000 0.993 47 T CA -1.187 60.958 62.100 0.074 0.000 0.975 47 T CB 2.283 71.168 68.868 0.027 0.000 0.981 47 T HN 0.285 nan 8.240 nan 0.000 0.439 48 P HA 0.218 nan 4.420 nan 0.000 0.275 48 P C 1.172 178.513 177.300 0.068 0.000 1.266 48 P CA -0.296 62.837 63.100 0.055 0.000 0.793 48 P CB 0.481 32.207 31.700 0.043 0.000 1.074 49 G N 0.308 109.136 108.800 0.048 0.000 2.450 49 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 49 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 49 G C 1.133 176.030 174.900 -0.004 0.000 1.130 49 G CA 0.667 45.787 45.100 0.032 0.000 0.760 49 G HN 0.457 nan 8.290 nan 0.000 0.557 50 E N 0.279 120.472 120.200 -0.012 0.000 2.409 50 E HA 0.006 4.355 4.350 -0.000 0.000 0.198 50 E C 2.582 179.181 176.600 -0.002 0.000 1.024 50 E CA 0.867 57.247 56.400 -0.033 0.000 0.861 50 E CB -0.321 29.364 29.700 -0.025 0.000 0.788 50 E HN 0.332 nan 8.360 nan 0.000 0.521 51 T N 0.116 114.696 114.554 0.043 0.000 2.929 51 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 51 T C 1.901 176.596 174.700 -0.009 0.000 1.085 51 T CA 0.987 63.114 62.100 0.045 0.000 1.125 51 T CB -0.200 68.753 68.868 0.141 0.000 0.874 51 T HN 0.301 nan 8.240 nan 0.000 0.494 52 A N 1.560 124.378 122.820 -0.003 0.000 1.972 52 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 52 A C 2.257 179.822 177.584 -0.032 0.000 1.169 52 A CA 1.366 53.395 52.037 -0.013 0.000 0.635 52 A CB -0.645 18.360 19.000 0.009 0.000 0.810 52 A HN 0.520 nan 8.150 nan 0.000 0.446 53 M N -0.729 118.848 119.600 -0.037 0.000 2.156 53 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 53 M C 1.977 178.248 176.300 -0.050 0.000 1.067 53 M CA 1.321 56.595 55.300 -0.042 0.000 1.131 53 M CB -0.496 32.077 32.600 -0.044 0.000 1.368 53 M HN 0.344 nan 8.290 nan 0.000 0.416 54 I N 0.488 121.026 120.570 -0.054 0.000 2.202 54 I HA -0.215 3.954 4.170 -0.000 0.000 0.242 54 I C 2.807 178.871 176.117 -0.089 0.000 1.091 54 I CA 1.234 62.492 61.300 -0.071 0.000 1.368 54 I CB -0.709 37.241 38.000 -0.083 0.000 1.058 54 I HN 0.254 nan 8.210 nan 0.000 0.410 55 A N 1.165 123.928 122.820 -0.095 0.000 1.933 55 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 55 A C 2.448 179.982 177.584 -0.083 0.000 1.175 55 A CA 1.816 53.794 52.037 -0.098 0.000 0.628 55 A CB -1.429 17.517 19.000 -0.090 0.000 0.814 55 A HN 0.466 nan 8.150 nan 0.000 0.444 56 G N 0.015 108.772 108.800 -0.072 0.000 2.446 56 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 56 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 56 G C 1.313 176.165 174.900 -0.079 0.000 1.168 56 G CA 1.551 46.607 45.100 -0.073 0.000 0.771 56 G HN 0.572 nan 8.290 nan 0.000 0.551 57 D N 0.384 120.741 120.400 -0.072 0.000 2.087 57 D HA -0.111 4.529 4.640 -0.000 0.000 0.192 57 D C 2.635 178.890 176.300 -0.075 0.000 0.993 57 D CA 0.933 54.891 54.000 -0.070 0.000 0.828 57 D CB -0.382 40.381 40.800 -0.061 0.000 0.968 57 D HN 0.295 nan 8.370 nan 0.000 0.448 58 L N 0.137 121.313 121.223 -0.077 0.000 1.990 58 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 58 L C 2.707 179.531 176.870 -0.077 0.000 1.072 58 L CA 1.546 56.340 54.840 -0.076 0.000 0.755 58 L CB -0.870 41.138 42.059 -0.086 0.000 0.889 58 L HN 0.116 nan 8.230 nan 0.000 0.432 59 A N 0.028 122.799 122.820 -0.083 0.000 1.902 59 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 59 A C 2.267 179.794 177.584 -0.095 0.000 1.181 59 A CA 1.447 53.432 52.037 -0.086 0.000 0.623 59 A CB -0.744 18.201 19.000 -0.091 0.000 0.818 59 A HN 0.376 nan 8.150 nan 0.000 0.443 60 L N -0.950 120.208 121.223 -0.107 0.000 2.079 60 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 60 L C 2.412 179.222 176.870 -0.100 0.000 1.081 60 L CA 1.737 56.501 54.840 -0.126 0.000 0.752 60 L CB -0.367 41.611 42.059 -0.136 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.433 61 K N -0.601 119.751 120.400 -0.081 0.000 2.365 61 K HA 0.053 4.372 4.320 -0.000 0.000 0.197 61 K C 2.005 178.572 176.600 -0.056 0.000 1.042 61 K CA 0.709 56.957 56.287 -0.065 0.000 0.987 61 K CB 0.125 32.591 32.500 -0.057 0.000 0.779 61 K HN 0.239 nan 8.250 nan 0.000 0.484 62 A N 1.119 123.904 122.820 -0.060 0.000 1.984 62 A HA 0.325 4.645 4.320 -0.000 0.000 0.214 62 A C 0.917 178.474 177.584 -0.046 0.000 1.173 62 A CA 0.944 52.950 52.037 -0.051 0.000 0.673 62 A CB 0.191 19.159 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.136 121.653 122.820 -0.052 0.000 2.557 63 A HA 0.528 4.848 4.320 -0.000 0.000 0.292 63 A C -1.705 175.852 177.584 -0.045 0.000 1.139 63 A CA -0.226 51.785 52.037 -0.043 0.000 0.665 63 A CB 0.177 19.152 19.000 -0.041 0.000 1.285 63 A HN -0.049 nan 8.150 nan 0.000 0.433 64 D N 1.081 121.465 120.400 -0.027 0.000 2.558 64 D HA 0.414 5.054 4.640 -0.000 0.000 0.221 64 D C 0.002 176.306 176.300 0.006 0.000 1.143 64 D CA 0.395 54.392 54.000 -0.005 0.000 1.010 64 D CB -0.415 40.393 40.800 0.014 0.000 1.068 64 D HN 0.731 nan 8.370 nan 0.000 0.511 65 V N -0.306 119.585 119.914 -0.037 0.000 3.158 65 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 65 V C -0.254 175.761 176.094 -0.132 0.000 1.148 65 V CA -0.807 61.443 62.300 -0.083 0.000 1.042 65 V CB 2.238 33.985 31.823 -0.127 0.000 1.101 65 V HN 0.321 nan 8.190 nan 0.000 0.448 66 H N 0.039 118.771 119.070 -0.564 0.000 2.895 66 H HA 0.552 5.108 4.556 -0.000 0.000 0.373 66 H C -1.141 173.852 175.328 -0.559 0.000 1.174 66 H CA -0.721 54.960 56.048 -0.612 0.000 1.144 66 H CB 2.572 31.836 29.762 -0.831 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.240 122.711 120.570 -0.164 0.000 2.363 67 I HA 0.003 4.172 4.170 -0.000 0.000 0.292 67 I C 1.524 177.737 176.117 0.160 0.000 1.075 67 I CA 0.178 61.450 61.300 -0.046 0.000 1.333 67 I CB 1.009 38.992 38.000 -0.028 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.499 116.426 108.800 0.212 0.000 2.433 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 68 G C 0.294 175.357 174.900 0.272 0.000 1.186 68 G CA 0.739 46.024 45.100 0.308 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.014 117.010 119.950 0.124 0.000 2.741 69 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 69 F C -1.580 174.260 175.800 0.067 0.000 1.149 69 F CA -1.601 56.451 58.000 0.087 0.000 0.930 69 F CB 1.495 40.542 39.000 0.078 0.000 1.312 69 F HN 0.047 nan 8.300 nan 0.000 0.450 70 L N 2.163 123.579 121.223 0.321 0.000 2.406 70 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 70 L C -1.775 175.246 176.870 0.253 0.000 0.980 70 L CA -0.382 54.570 54.840 0.187 0.000 0.831 70 L CB 1.568 43.674 42.059 0.079 0.000 1.253 70 L HN 0.812 nan 8.230 nan 0.000 0.406 71 D N 4.365 124.915 120.400 0.251 0.000 2.464 71 D HA 0.197 4.837 4.640 -0.000 0.000 0.243 71 D C 0.851 177.216 176.300 0.109 0.000 1.104 71 D CA -0.481 53.666 54.000 0.246 0.000 0.883 71 D CB 1.121 42.108 40.800 0.312 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.183 122.630 120.500 -0.089 0.000 2.323 72 R HA 0.055 4.394 4.340 -0.000 0.000 0.198 72 R C 0.322 176.397 176.300 -0.375 0.000 0.988 72 R CA 0.591 56.527 56.100 -0.273 0.000 1.041 72 R CB -0.217 29.840 30.300 -0.404 0.000 0.926 72 R HN 0.216 nan 8.270 nan 0.000 0.476 73 F N 0.849 120.828 119.950 0.048 0.000 2.298 73 F HA 0.085 4.611 4.527 -0.000 0.000 0.282 73 F C 2.711 178.534 175.800 0.039 0.000 1.045 73 F CA 0.827 58.849 58.000 0.037 0.000 1.280 73 F CB -0.406 38.609 39.000 0.026 0.000 1.114 73 F HN 0.083 nan 8.300 nan 0.000 0.546 74 S N -0.359 115.496 115.700 0.258 0.000 2.461 74 S HA 0.250 4.720 4.470 -0.000 0.000 0.228 74 S C 1.805 176.477 174.600 0.119 0.000 1.005 74 S CA 0.659 58.953 58.200 0.157 0.000 0.942 74 S CB -0.287 62.999 63.200 0.143 0.000 0.776 74 S HN 0.715 nan 8.310 nan 0.000 0.514 75 G N 0.803 109.671 108.800 0.114 0.000 2.131 75 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.223 75 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.223 75 G C 0.145 175.102 174.900 0.094 0.000 0.990 75 G CA -0.071 45.080 45.100 0.085 0.000 0.671 75 G HN 1.220 nan 8.290 nan 0.000 0.521 76 A N -0.500 122.401 122.820 0.136 0.000 2.340 76 A HA 0.852 5.172 4.320 -0.000 0.000 0.268 76 A C -0.175 177.472 177.584 0.105 0.000 1.100 76 A CA 0.296 52.424 52.037 0.152 0.000 0.803 76 A CB 1.254 20.418 19.000 0.274 0.000 1.043 76 A HN 1.672 nan 8.150 nan 0.000 0.488 77 L N 2.627 123.846 121.223 -0.007 0.000 2.516 77 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 77 L C -1.415 175.294 176.870 -0.269 0.000 0.957 77 L CA -0.176 54.588 54.840 -0.127 0.000 0.860 77 L CB 2.102 44.118 42.059 -0.073 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.273 125.855 119.914 -0.553 0.000 2.409 78 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 78 V C 0.156 176.093 176.094 -0.261 0.000 1.020 78 V CA -0.422 61.588 62.300 -0.483 0.000 0.848 78 V CB 1.528 32.854 31.823 -0.829 0.000 0.990 78 V HN 0.759 nan 8.190 nan 0.000 0.430 79 I N 3.302 123.798 120.570 -0.123 0.000 2.982 79 I HA 0.910 5.080 4.170 -0.000 0.000 0.312 79 I C -0.818 175.323 176.117 0.040 0.000 1.041 79 I CA -0.914 60.336 61.300 -0.083 0.000 1.053 79 I CB 2.260 40.185 38.000 -0.125 0.000 1.248 79 I HN 0.685 nan 8.210 nan 0.000 0.471 80 Y N 0.883 121.174 120.300 -0.016 0.000 2.655 80 Y HA 0.981 5.531 4.550 -0.000 0.000 0.336 80 Y C -0.213 175.688 175.900 0.003 0.000 1.154 80 Y CA -0.403 57.688 58.100 -0.014 0.000 1.055 80 Y CB 1.140 39.591 38.460 -0.014 0.000 1.295 80 Y HN 1.123 nan 8.280 nan 0.000 0.465 81 G N 0.312 109.219 108.800 0.179 0.000 2.339 81 G HA2 0.385 4.345 3.960 -0.000 0.000 0.275 81 G HA3 0.385 4.345 3.960 -0.000 0.000 0.275 81 G C -1.097 173.830 174.900 0.045 0.000 1.323 81 G CA -0.559 44.587 45.100 0.076 0.000 0.927 81 G HN 1.423 nan 8.290 nan 0.000 0.486 82 S N -0.645 115.064 115.700 0.014 0.000 2.576 82 S HA 0.353 4.823 4.470 -0.000 0.000 0.272 82 S C 1.651 176.238 174.600 -0.023 0.000 1.352 82 S CA 0.339 58.538 58.200 -0.002 0.000 1.021 82 S CB 1.437 64.636 63.200 -0.002 0.000 0.887 82 S HN 1.498 nan 8.310 nan 0.000 0.542 83 V N 2.984 122.872 119.914 -0.042 0.000 2.332 83 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 83 V C 2.705 178.773 176.094 -0.044 0.000 1.055 83 V CA 2.397 64.659 62.300 -0.063 0.000 1.038 83 V CB -1.800 29.975 31.823 -0.079 0.000 0.651 83 V HN 1.063 nan 8.190 nan 0.000 0.450 84 G N -0.699 108.083 108.800 -0.029 0.000 2.402 84 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 84 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 84 G C 1.766 176.650 174.900 -0.027 0.000 1.162 84 G CA 0.943 46.028 45.100 -0.025 0.000 0.777 84 G HN 0.601 nan 8.290 nan 0.000 0.539 85 A N 0.196 123.001 122.820 -0.025 0.000 1.873 85 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 85 A C 2.589 180.149 177.584 -0.038 0.000 1.186 85 A CA 1.787 53.807 52.037 -0.028 0.000 0.616 85 A CB -0.683 18.304 19.000 -0.022 0.000 0.823 85 A HN 0.241 nan 8.150 nan 0.000 0.442 86 V N 0.092 119.983 119.914 -0.039 0.000 2.407 86 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 86 V C 2.518 178.583 176.094 -0.049 0.000 1.055 86 V CA 2.300 64.573 62.300 -0.045 0.000 1.049 86 V CB -0.668 31.132 31.823 -0.038 0.000 0.662 86 V HN 0.767 nan 8.190 nan 0.000 0.455 87 E N 0.071 120.242 120.200 -0.048 0.000 2.072 87 E HA -0.291 4.059 4.350 -0.000 0.000 0.191 87 E C 2.189 178.763 176.600 -0.043 0.000 0.985 87 E CA 1.573 57.943 56.400 -0.050 0.000 0.801 87 E CB 0.037 29.708 29.700 -0.048 0.000 0.750 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.575 120.752 120.200 -0.039 0.000 2.047 88 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 88 E C 1.806 178.381 176.600 -0.042 0.000 0.987 88 E CA 1.504 57.882 56.400 -0.036 0.000 0.799 88 E CB -0.378 29.302 29.700 -0.032 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.961 123.753 122.820 -0.047 0.000 1.892 89 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 89 A C 2.368 179.919 177.584 -0.054 0.000 1.188 89 A CA 1.834 53.838 52.037 -0.056 0.000 0.631 89 A CB -0.989 17.971 19.000 -0.066 0.000 0.822 89 A HN 0.373 nan 8.150 nan 0.000 0.447 90 L N -0.560 120.633 121.223 -0.050 0.000 1.994 90 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 90 L C 3.036 179.882 176.870 -0.040 0.000 1.071 90 L CA 1.729 56.542 54.840 -0.045 0.000 0.745 90 L CB -0.625 41.408 42.059 -0.042 0.000 0.892 90 L HN 0.598 nan 8.230 nan 0.000 0.431 91 S N -0.691 114.986 115.700 -0.038 0.000 2.359 91 S HA -0.269 4.200 4.470 -0.000 0.000 0.223 91 S C 2.046 176.626 174.600 -0.034 0.000 1.039 91 S CA 1.495 59.676 58.200 -0.032 0.000 1.042 91 S CB -0.200 62.982 63.200 -0.030 0.000 0.915 91 S HN 0.378 nan 8.310 nan 0.000 0.439 92 Q N 0.418 120.195 119.800 -0.039 0.000 2.084 92 Q HA -0.055 4.284 4.340 -0.000 0.000 0.202 92 Q C 2.494 178.464 176.000 -0.051 0.000 0.978 92 Q CA 2.001 57.779 55.803 -0.042 0.000 0.844 92 Q CB -1.414 27.297 28.738 -0.044 0.000 0.898 92 Q HN 0.672 nan 8.270 nan 0.000 0.426 93 T N 0.961 115.481 114.554 -0.057 0.000 2.777 93 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 93 T C 2.125 176.777 174.700 -0.079 0.000 1.040 93 T CA 1.188 63.245 62.100 -0.073 0.000 1.141 93 T CB -0.180 68.644 68.868 -0.074 0.000 0.868 93 T HN 0.028 nan 8.240 nan 0.000 0.444 94 V N 2.443 122.323 119.914 -0.056 0.000 2.261 94 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 94 V C 2.826 178.895 176.094 -0.042 0.000 1.047 94 V CA 2.098 64.372 62.300 -0.044 0.000 1.015 94 V CB -1.079 30.734 31.823 -0.018 0.000 0.642 94 V HN 0.623 nan 8.190 nan 0.000 0.446 95 S N 1.070 116.749 115.700 -0.034 0.000 2.382 95 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 95 S C 2.125 176.702 174.600 -0.038 0.000 1.027 95 S CA 1.340 59.525 58.200 -0.026 0.000 0.991 95 S CB -1.111 62.076 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.970 110.737 108.800 -0.056 0.000 2.422 96 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 96 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 96 G C 1.428 176.269 174.900 -0.099 0.000 1.146 96 G CA 0.903 45.962 45.100 -0.069 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.559 121.692 121.223 -0.149 0.000 2.072 97 L HA 0.073 4.412 4.340 -0.000 0.000 0.205 97 L C 3.153 179.953 176.870 -0.116 0.000 1.079 97 L CA 0.957 55.633 54.840 -0.275 0.000 0.752 97 L CB -0.593 41.178 42.059 -0.479 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.547 108.243 108.800 -0.018 0.000 2.422 98 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 98 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 98 G C 1.753 176.677 174.900 0.040 0.000 1.140 98 G CA 0.464 45.600 45.100 0.060 0.000 0.775 98 G HN 0.225 nan 8.290 nan 0.000 0.545 99 R N -0.310 120.193 120.500 0.004 0.000 2.051 99 R HA 0.198 4.538 4.340 -0.000 0.000 0.225 99 R C 2.547 178.850 176.300 0.006 0.000 1.155 99 R CA 0.635 56.737 56.100 0.003 0.000 0.945 99 R CB -0.361 29.932 30.300 -0.011 0.000 0.840 99 R HN 0.325 nan 8.270 nan 0.000 0.432 100 L N 0.382 121.598 121.223 -0.012 0.000 2.093 100 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 100 L C 1.613 178.497 176.870 0.023 0.000 1.085 100 L CA 1.104 55.939 54.840 -0.009 0.000 0.755 100 L CB -0.010 42.027 42.059 -0.036 0.000 0.904 100 L HN 0.280 nan 8.230 nan 0.000 0.435 101 L N -1.744 119.510 121.223 0.052 0.000 3.086 101 L HA 0.203 4.543 4.340 -0.000 0.000 0.274 101 L C 0.305 177.317 176.870 0.237 0.000 1.184 101 L CA -0.183 54.752 54.840 0.158 0.000 1.002 101 L CB 0.242 42.429 42.059 0.213 0.000 1.383 101 L HN 0.161 nan 8.230 nan 0.000 0.582 102 N N 0.410 119.210 118.700 0.166 0.000 2.738 102 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 102 N C -0.409 175.213 175.510 0.187 0.000 1.047 102 N CA 0.517 53.648 53.050 0.135 0.000 0.707 102 N CB -1.471 37.061 38.487 0.074 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.090 120.210 120.300 -0.000 0.000 2.357 103 Y HA 0.118 4.668 4.550 -0.000 0.000 0.340 103 Y C 1.554 177.456 175.900 0.003 0.000 1.260 103 Y CA -0.115 57.987 58.100 0.002 0.000 1.425 103 Y CB 0.702 39.163 38.460 0.001 0.000 1.326 103 Y HN 0.029 nan 8.280 nan 0.000 0.580 104 T N 4.755 119.353 114.554 0.073 0.000 2.814 104 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 104 T C -0.384 174.378 174.700 0.104 0.000 0.956 104 T CA -0.347 61.787 62.100 0.058 0.000 1.123 104 T CB -0.098 68.775 68.868 0.008 0.000 0.902 104 T HN 0.243 nan 8.240 nan 0.000 0.528 105 L N 3.126 124.397 121.223 0.080 0.000 2.347 105 L HA 0.785 5.125 4.340 -0.000 0.000 0.268 105 L C 0.537 177.438 176.870 0.052 0.000 1.019 105 L CA -0.716 54.169 54.840 0.075 0.000 0.806 105 L CB 1.053 43.147 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.053 116.274 119.300 0.045 0.000 3.235 106 C HA 0.737 5.196 4.460 -0.000 0.000 0.351 106 C C -0.628 174.379 174.990 0.030 0.000 1.520 106 C CA -0.891 58.150 59.018 0.038 0.000 1.474 106 C CB 1.614 29.380 27.740 0.044 0.000 2.019 106 C HN 0.703 nan 8.230 nan 0.000 0.446 107 E N 0.979 121.197 120.200 0.029 0.000 2.313 107 E HA 0.276 4.625 4.350 -0.000 0.000 0.272 107 E C -0.475 176.139 176.600 0.024 0.000 1.038 107 E CA -0.180 56.234 56.400 0.023 0.000 0.863 107 E CB 1.333 31.047 29.700 0.023 0.000 1.060 107 E HN 0.815 nan 8.360 nan 0.000 0.402 108 M N 2.012 121.617 119.600 0.008 0.000 2.233 108 M HA 0.122 4.602 4.480 -0.000 0.000 0.350 108 M C -0.359 175.932 176.300 -0.016 0.000 1.176 108 M CA 0.216 55.513 55.300 -0.006 0.000 1.150 108 M CB 0.482 33.068 32.600 -0.025 0.000 1.530 108 M HN 0.540 nan 8.290 nan 0.000 0.459 109 T N 2.190 116.719 114.554 -0.042 0.000 2.901 109 T HA 0.775 5.125 4.350 -0.000 0.000 0.293 109 T C -1.349 173.107 174.700 -0.405 0.000 1.084 109 T CA -1.149 60.901 62.100 -0.083 0.000 1.008 109 T CB 1.901 70.858 68.868 0.149 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.329 120.490 120.400 -0.398 0.000 2.527 110 K HA 0.662 4.982 4.320 -0.000 0.000 0.260 110 K C -1.594 174.885 176.600 -0.201 0.000 0.937 110 K CA -0.861 55.159 56.287 -0.446 0.000 0.826 110 K CB 2.157 34.535 32.500 -0.204 0.000 1.359 110 K HN 0.544 nan 8.250 nan 0.000 0.434 111 S N 1.957 117.595 115.700 -0.103 0.000 2.519 111 S HA 0.632 5.102 4.470 -0.000 0.000 0.309 111 S C -0.583 174.050 174.600 0.055 0.000 1.100 111 S CA -0.807 57.443 58.200 0.083 0.000 1.059 111 S CB 0.680 64.021 63.200 0.235 0.000 1.008 111 S HN 0.455 nan 8.310 nan 0.000 0.478 112 L N 2.289 123.558 121.223 0.076 0.000 2.371 112 L HA 0.770 5.110 4.340 -0.000 0.000 0.262 112 L C -0.176 176.775 176.870 0.135 0.000 1.006 112 L CA -0.878 54.035 54.840 0.122 0.000 0.818 112 L CB 1.400 43.515 42.059 0.094 0.000 1.354 112 L HN 0.553 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.319 120.200 0.199 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.439 56.400 0.064 0.000 0.976 113 E CB 0.000 29.722 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440