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 3bqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGGFcEVcKK LVGYLDRNLE KNSTKQEILA ALEKGcSFLP DPYQKQcDQF DATA SEQUENCE VAEYEPVLIE ILVEVMDPSF VcLKIGAcPS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 G N 0.217 109.037 108.800 0.033 0.000 2.148 2 G HA2 -0.240 3.730 3.960 0.018 0.000 0.254 2 G HA3 -0.240 3.730 3.960 0.018 0.000 0.254 2 G C 1.262 176.146 174.900 -0.027 0.000 0.981 2 G CA 0.612 45.722 45.100 0.015 0.000 0.670 2 G HN 0.983 nan 8.290 nan 0.000 0.528 3 G N -0.485 108.264 108.800 -0.085 0.000 2.471 3 G HA2 0.154 4.124 3.960 0.018 0.000 0.219 3 G HA3 0.154 4.124 3.960 0.018 0.000 0.219 3 G C 1.096 175.817 174.900 -0.297 0.000 1.125 3 G CA 1.247 46.210 45.100 -0.229 0.000 0.775 3 G HN 0.492 nan 8.290 nan 0.000 0.548 4 F N -0.499 119.437 119.950 -0.024 0.000 2.664 4 F HA 0.268 4.804 4.527 0.016 0.000 0.303 4 F C 2.268 177.896 175.800 -0.286 0.000 1.092 4 F CA -1.168 56.746 58.000 -0.144 0.000 1.305 4 F CB -0.381 38.542 39.000 -0.129 0.000 1.054 4 F HN 0.179 nan 8.300 nan 0.000 0.565 5 c N 0.466 119.044 118.600 -0.036 0.000 2.413 5 c HA -0.167 4.413 4.570 0.018 0.000 0.276 5 c C 2.858 176.874 174.090 -0.125 0.000 1.236 5 c CA 1.563 57.837 56.329 -0.092 0.000 1.735 5 c CB -0.510 41.973 42.510 -0.044 0.000 2.031 5 c HN 0.389 nan 8.230 nan 0.000 0.474 6 E N 0.015 120.177 120.200 -0.064 0.000 2.072 6 E HA -0.126 4.235 4.350 0.018 0.000 0.191 6 E C 2.293 178.822 176.600 -0.117 0.000 0.985 6 E CA 1.205 57.576 56.400 -0.049 0.000 0.801 6 E CB -1.041 28.688 29.700 0.047 0.000 0.750 6 E HN 0.599 nan 8.360 nan 0.000 0.452 7 V N 0.834 120.693 119.914 -0.092 0.000 2.515 7 V HA -0.216 3.914 4.120 0.018 0.000 0.250 7 V C 2.464 178.314 176.094 -0.407 0.000 1.058 7 V CA 1.798 63.993 62.300 -0.174 0.000 1.064 7 V CB -0.268 31.586 31.823 0.051 0.000 0.675 7 V HN 0.422 nan 8.190 nan 0.000 0.461 8 c N 0.473 118.666 118.600 -0.677 0.000 2.413 8 c HA -0.188 4.393 4.570 0.018 0.000 0.277 8 c C 2.745 176.658 174.090 -0.295 0.000 1.228 8 c CA 1.882 57.733 56.329 -0.796 0.000 1.731 8 c CB -1.149 40.888 42.510 -0.789 0.000 2.042 8 c HN 0.620 nan 8.230 nan 0.000 0.468 9 K N 0.213 120.483 120.400 -0.216 0.000 2.097 9 K HA -0.126 4.204 4.320 0.018 0.000 0.206 9 K C 2.243 178.784 176.600 -0.099 0.000 1.049 9 K CA 1.456 57.674 56.287 -0.115 0.000 0.933 9 K CB -0.153 32.294 32.500 -0.089 0.000 0.717 9 K HN 0.572 nan 8.250 nan 0.000 0.442 10 K N 0.804 121.111 120.400 -0.155 0.000 2.057 10 K HA -0.062 4.268 4.320 0.018 0.000 0.206 10 K C 2.112 178.684 176.600 -0.047 0.000 1.050 10 K CA 0.696 56.896 56.287 -0.144 0.000 0.935 10 K CB -0.113 32.199 32.500 -0.313 0.000 0.715 10 K HN 0.100 nan 8.250 nan 0.000 0.439 11 L N 1.381 122.580 121.223 -0.040 0.000 1.976 11 L HA -0.164 4.187 4.340 0.018 0.000 0.209 11 L C 2.153 179.098 176.870 0.126 0.000 1.071 11 L CA 1.696 56.583 54.840 0.078 0.000 0.746 11 L CB -0.515 41.630 42.059 0.143 0.000 0.890 11 L HN -0.011 nan 8.230 nan 0.000 0.432 12 V N 0.459 120.423 119.914 0.083 0.000 2.490 12 V HA -0.195 3.935 4.120 0.018 0.000 0.250 12 V C 2.784 178.910 176.094 0.055 0.000 1.061 12 V CA 1.553 63.902 62.300 0.081 0.000 1.064 12 V CB -1.379 30.483 31.823 0.066 0.000 0.670 12 V HN 0.650 nan 8.190 nan 0.000 0.461 13 G N -1.373 107.449 108.800 0.037 0.000 2.418 13 G HA2 -0.338 3.632 3.960 0.018 0.000 0.217 13 G HA3 -0.338 3.632 3.960 0.018 0.000 0.217 13 G C 1.531 176.443 174.900 0.020 0.000 1.158 13 G CA 1.098 46.209 45.100 0.018 0.000 0.771 13 G HN 0.548 nan 8.290 nan 0.000 0.545 14 Y N 1.183 121.464 120.300 -0.031 0.000 2.128 14 Y HA -0.089 4.470 4.550 0.015 0.000 0.284 14 Y C 2.643 178.509 175.900 -0.055 0.000 1.154 14 Y CA 1.492 59.564 58.100 -0.046 0.000 1.149 14 Y CB -0.212 38.239 38.460 -0.016 0.000 0.976 14 Y HN 0.121 nan 8.280 nan 0.000 0.505 15 L N -0.327 120.905 121.223 0.015 0.000 1.994 15 L HA -0.238 4.112 4.340 0.018 0.000 0.208 15 L C 2.292 179.102 176.870 -0.101 0.000 1.071 15 L CA 1.784 56.602 54.840 -0.037 0.000 0.745 15 L CB -0.834 41.257 42.059 0.054 0.000 0.892 15 L HN 0.186 nan 8.230 nan 0.000 0.431 16 D N 0.233 120.596 120.400 -0.062 0.000 2.133 16 D HA -0.208 4.442 4.640 0.018 0.000 0.195 16 D C 2.316 178.550 176.300 -0.110 0.000 0.997 16 D CA 1.562 55.526 54.000 -0.061 0.000 0.840 16 D CB 0.098 40.879 40.800 -0.031 0.000 0.947 16 D HN 0.156 nan 8.370 nan 0.000 0.452 17 R N -0.795 119.601 120.500 -0.173 0.000 2.090 17 R HA 0.052 4.403 4.340 0.018 0.000 0.228 17 R C 1.449 177.598 176.300 -0.251 0.000 1.110 17 R CA 1.368 57.345 56.100 -0.204 0.000 0.973 17 R CB -0.177 29.980 30.300 -0.238 0.000 0.869 17 R HN 0.234 nan 8.270 nan 0.000 0.440 18 N N -0.703 117.783 118.700 -0.357 0.000 2.220 18 N HA 0.160 4.910 4.740 0.018 0.000 0.195 18 N C -0.403 174.977 175.510 -0.218 0.000 1.123 18 N CA -0.026 52.805 53.050 -0.365 0.000 0.874 18 N CB 0.805 38.888 38.487 -0.674 0.000 0.995 18 N HN -0.038 nan 8.380 nan 0.000 0.498 19 L N 0.941 122.071 121.223 -0.156 0.000 2.331 19 L HA 0.367 4.717 4.340 0.018 0.000 0.275 19 L C -0.029 176.800 176.870 -0.068 0.000 1.022 19 L CA -0.790 53.997 54.840 -0.087 0.000 0.812 19 L CB 1.701 43.728 42.059 -0.054 0.000 1.257 19 L HN 0.011 nan 8.230 nan 0.000 0.435 20 E N 1.116 121.287 120.200 -0.049 0.000 2.398 20 E HA 0.070 4.431 4.350 0.018 0.000 0.263 20 E C 0.869 177.451 176.600 -0.030 0.000 1.046 20 E CA 0.469 56.846 56.400 -0.039 0.000 0.908 20 E CB 0.886 30.569 29.700 -0.029 0.000 0.963 20 E HN 0.537 nan 8.360 nan 0.000 0.431 21 K N 1.429 121.812 120.400 -0.028 0.000 2.360 21 K HA -0.148 4.182 4.320 0.018 0.000 0.201 21 K C 1.534 178.126 176.600 -0.014 0.000 1.046 21 K CA 1.839 58.113 56.287 -0.021 0.000 0.945 21 K CB -1.503 30.983 32.500 -0.023 0.000 0.750 21 K HN 0.624 nan 8.250 nan 0.000 0.464 22 N N 0.786 119.477 118.700 -0.015 0.000 2.449 22 N HA 0.129 4.879 4.740 0.018 0.000 0.191 22 N C 0.799 176.305 175.510 -0.006 0.000 1.161 22 N CA 0.414 53.458 53.050 -0.010 0.000 0.863 22 N CB -0.056 38.425 38.487 -0.011 0.000 0.980 22 N HN 0.425 nan 8.380 nan 0.000 0.458 23 S N 0.820 116.517 115.700 -0.005 0.000 2.564 23 S HA 0.311 4.791 4.470 0.018 0.000 0.278 23 S C 1.044 175.646 174.600 0.003 0.000 1.333 23 S CA -0.169 58.030 58.200 -0.002 0.000 1.048 23 S CB 0.877 64.076 63.200 -0.002 0.000 0.900 23 S HN 0.749 nan 8.310 nan 0.000 0.505 24 T N 0.844 115.400 114.554 0.003 0.000 2.860 24 T HA 0.256 4.617 4.350 0.018 0.000 0.299 24 T C 1.072 175.777 174.700 0.008 0.000 1.045 24 T CA -0.502 61.601 62.100 0.005 0.000 1.071 24 T CB 0.440 69.311 68.868 0.005 0.000 0.985 24 T HN 0.552 nan 8.240 nan 0.000 0.537 25 K N 0.366 120.771 120.400 0.008 0.000 2.057 25 K HA -0.178 4.153 4.320 0.018 0.000 0.207 25 K C 2.472 179.077 176.600 0.009 0.000 1.049 25 K CA 1.516 57.808 56.287 0.009 0.000 0.931 25 K CB -0.220 32.284 32.500 0.007 0.000 0.714 25 K HN 0.621 nan 8.250 nan 0.000 0.440 26 Q N 1.404 121.209 119.800 0.008 0.000 2.096 26 Q HA -0.179 4.171 4.340 0.018 0.000 0.204 26 Q C 1.520 177.528 176.000 0.014 0.000 0.982 26 Q CA 1.691 57.500 55.803 0.010 0.000 0.850 26 Q CB 0.086 28.829 28.738 0.008 0.000 0.901 26 Q HN 0.300 nan 8.270 nan 0.000 0.422 27 E N -0.587 119.620 120.200 0.013 0.000 2.106 27 E HA -0.154 4.207 4.350 0.018 0.000 0.192 27 E C 1.800 178.412 176.600 0.021 0.000 0.984 27 E CA 1.016 57.426 56.400 0.015 0.000 0.806 27 E CB -0.043 29.662 29.700 0.009 0.000 0.750 27 E HN 0.376 nan 8.360 nan 0.000 0.458 28 I N 0.723 121.305 120.570 0.019 0.000 2.252 28 I HA -0.215 3.966 4.170 0.018 0.000 0.245 28 I C 2.456 178.591 176.117 0.029 0.000 1.102 28 I CA 0.773 62.088 61.300 0.025 0.000 1.385 28 I CB -0.626 37.387 38.000 0.022 0.000 1.064 28 I HN 0.213 nan 8.210 nan 0.000 0.414 29 L N 1.605 122.840 121.223 0.021 0.000 2.012 29 L HA -0.146 4.205 4.340 0.018 0.000 0.210 29 L C 2.627 179.515 176.870 0.029 0.000 1.073 29 L CA 2.211 57.062 54.840 0.018 0.000 0.748 29 L CB -0.874 41.191 42.059 0.010 0.000 0.891 29 L HN 0.187 nan 8.230 nan 0.000 0.431 30 A N -0.706 122.133 122.820 0.032 0.000 1.902 30 A HA -0.110 4.220 4.320 0.018 0.000 0.217 30 A C 2.429 180.053 177.584 0.067 0.000 1.181 30 A CA 1.830 53.893 52.037 0.044 0.000 0.623 30 A CB -1.125 17.899 19.000 0.040 0.000 0.818 30 A HN 0.562 nan 8.150 nan 0.000 0.443 31 A N -0.435 122.428 122.820 0.071 0.000 1.930 31 A HA 0.027 4.358 4.320 0.018 0.000 0.217 31 A C 2.116 179.775 177.584 0.125 0.000 1.175 31 A CA 1.334 53.435 52.037 0.107 0.000 0.627 31 A CB -0.535 18.517 19.000 0.085 0.000 0.815 31 A HN 0.466 nan 8.150 nan 0.000 0.443 32 L N -0.399 120.876 121.223 0.085 0.000 2.131 32 L HA -0.146 4.205 4.340 0.018 0.000 0.210 32 L C 2.332 179.243 176.870 0.069 0.000 1.092 32 L CA 1.005 55.891 54.840 0.076 0.000 0.759 32 L CB -0.408 41.673 42.059 0.037 0.000 0.903 32 L HN 0.382 nan 8.230 nan 0.000 0.435 33 E N 0.315 120.552 120.200 0.061 0.000 2.274 33 E HA -0.160 4.201 4.350 0.018 0.000 0.194 33 E C 2.188 178.824 176.600 0.061 0.000 0.996 33 E CA 1.353 57.781 56.400 0.047 0.000 0.840 33 E CB 0.053 29.775 29.700 0.036 0.000 0.772 33 E HN 0.547 nan 8.360 nan 0.000 0.491 34 K N 0.517 120.982 120.400 0.109 0.000 2.367 34 K HA 0.207 4.538 4.320 0.018 0.000 0.195 34 K C 2.076 178.792 176.600 0.194 0.000 1.060 34 K CA 0.637 57.008 56.287 0.141 0.000 1.022 34 K CB -0.446 32.201 32.500 0.246 0.000 0.894 34 K HN 0.164 nan 8.250 nan 0.000 0.540 35 G N 0.601 109.526 108.800 0.207 0.000 2.418 35 G HA2 -0.241 3.729 3.960 0.018 0.000 0.217 35 G HA3 -0.241 3.729 3.960 0.018 0.000 0.217 35 G C 1.851 176.790 174.900 0.066 0.000 1.158 35 G CA 1.326 46.551 45.100 0.208 0.000 0.771 35 G HN 0.543 nan 8.290 nan 0.000 0.545 36 c N 1.542 120.169 118.600 0.044 0.000 2.419 36 c HA -0.033 4.548 4.570 0.018 0.000 0.281 36 c C 3.403 177.447 174.090 -0.076 0.000 1.336 36 c CA 1.305 57.640 56.329 0.010 0.000 1.770 36 c CB -0.889 41.647 42.510 0.043 0.000 1.929 36 c HN 0.608 nan 8.230 nan 0.000 0.509 37 S N 0.331 115.922 115.700 -0.183 0.000 2.474 37 S HA -0.071 4.409 4.470 0.018 0.000 0.235 37 S C 1.195 175.498 174.600 -0.495 0.000 0.997 37 S CA 1.170 59.161 58.200 -0.348 0.000 0.949 37 S CB -0.718 62.177 63.200 -0.508 0.000 0.766 37 S HN 0.574 nan 8.310 nan 0.000 0.517 38 F N 0.748 120.522 119.950 -0.293 0.000 2.789 38 F HA 0.471 5.003 4.527 0.009 0.000 0.300 38 F C 0.624 176.252 175.800 -0.287 0.000 1.132 38 F CA -0.560 57.192 58.000 -0.413 0.000 1.404 38 F CB -0.208 38.136 39.000 -1.093 0.000 1.114 38 F HN 0.130 nan 8.300 nan 0.000 0.584 39 L N 0.234 121.414 121.223 -0.072 0.000 2.439 39 L HA 0.366 4.717 4.340 0.018 0.000 0.259 39 L C -1.978 174.911 176.870 0.032 0.000 1.129 39 L CA -2.069 52.752 54.840 -0.031 0.000 0.803 39 L CB -0.227 41.808 42.059 -0.040 0.000 1.161 39 L HN -0.257 nan 8.230 nan 0.000 0.462 40 P HA 0.035 nan 4.420 nan 0.000 0.267 40 P C -0.182 177.210 177.300 0.153 0.000 1.200 40 P CA -0.083 63.099 63.100 0.137 0.000 0.772 40 P CB 0.478 32.307 31.700 0.214 0.000 0.855 41 D N 3.078 123.526 120.400 0.079 0.000 2.133 41 D HA -0.151 4.499 4.640 0.018 0.000 0.195 41 D C -0.690 175.635 176.300 0.042 0.000 0.997 41 D CA 1.938 55.965 54.000 0.045 0.000 0.840 41 D CB -1.968 38.841 40.800 0.015 0.000 0.947 41 D HN 0.433 nan 8.370 nan 0.000 0.452 42 P HA -0.120 nan 4.420 nan 0.000 0.221 42 P C 0.748 177.949 177.300 -0.165 0.000 1.145 42 P CA 0.958 63.996 63.100 -0.104 0.000 0.795 42 P CB -0.119 31.468 31.700 -0.188 0.000 0.775 43 Y N -1.000 119.304 120.300 0.007 0.000 2.482 43 Y HA 0.034 4.593 4.550 0.014 0.000 0.270 43 Y C 2.566 178.484 175.900 0.030 0.000 1.152 43 Y CA 0.377 58.489 58.100 0.019 0.000 1.292 43 Y CB -0.440 38.028 38.460 0.013 0.000 1.070 43 Y HN 0.037 nan 8.280 nan 0.000 0.528 44 Q N 0.844 120.725 119.800 0.136 0.000 2.046 44 Q HA -0.171 4.180 4.340 0.018 0.000 0.200 44 Q C 1.581 177.636 176.000 0.091 0.000 0.975 44 Q CA 1.255 57.115 55.803 0.096 0.000 0.836 44 Q CB 0.121 28.884 28.738 0.042 0.000 0.896 44 Q HN 0.180 nan 8.270 nan 0.000 0.428 45 K N 0.733 121.177 120.400 0.073 0.000 2.148 45 K HA -0.161 4.169 4.320 0.018 0.000 0.204 45 K C 1.994 178.673 176.600 0.133 0.000 1.050 45 K CA 1.248 57.583 56.287 0.080 0.000 0.942 45 K CB -0.282 32.250 32.500 0.054 0.000 0.724 45 K HN 0.434 nan 8.250 nan 0.000 0.446 46 Q N 0.394 120.289 119.800 0.158 0.000 2.084 46 Q HA -0.171 4.179 4.340 0.018 0.000 0.202 46 Q C 2.305 178.500 176.000 0.325 0.000 0.978 46 Q CA 1.561 57.518 55.803 0.256 0.000 0.844 46 Q CB -0.146 28.726 28.738 0.222 0.000 0.898 46 Q HN 0.346 nan 8.270 nan 0.000 0.426 47 c N 0.969 119.724 118.600 0.259 0.000 2.446 47 c HA -0.131 4.450 4.570 0.018 0.000 0.277 47 c C 2.060 176.275 174.090 0.209 0.000 1.275 47 c CA 1.148 57.629 56.329 0.254 0.000 1.727 47 c CB -0.915 41.706 42.510 0.185 0.000 2.010 47 c HN 0.585 nan 8.230 nan 0.000 0.486 48 D N -0.156 120.330 120.400 0.143 0.000 2.123 48 D HA -0.184 4.466 4.640 0.018 0.000 0.196 48 D C 2.160 178.508 176.300 0.080 0.000 0.992 48 D CA 1.438 55.491 54.000 0.088 0.000 0.833 48 D CB -0.652 40.188 40.800 0.067 0.000 0.954 48 D HN 0.713 nan 8.370 nan 0.000 0.455 49 Q N -0.674 119.208 119.800 0.137 0.000 2.050 49 Q HA -0.181 4.169 4.340 0.018 0.000 0.202 49 Q C 2.176 178.182 176.000 0.009 0.000 0.980 49 Q CA 0.999 56.883 55.803 0.135 0.000 0.840 49 Q CB -0.256 28.649 28.738 0.278 0.000 0.898 49 Q HN 0.249 nan 8.270 nan 0.000 0.424 50 F N 0.557 120.392 119.950 -0.191 0.000 2.069 50 F HA -0.234 4.302 4.527 0.016 0.000 0.298 50 F C 1.933 177.616 175.800 -0.194 0.000 1.113 50 F CA 1.615 59.299 58.000 -0.528 0.000 1.214 50 F CB -0.658 38.085 39.000 -0.429 0.000 0.978 50 F HN -0.078 nan 8.300 nan 0.000 0.474 51 V N 0.704 120.416 119.914 -0.336 0.000 2.343 51 V HA -0.296 3.834 4.120 0.018 0.000 0.247 51 V C 2.785 178.728 176.094 -0.252 0.000 1.051 51 V CA 1.847 63.939 62.300 -0.346 0.000 1.036 51 V CB -1.632 30.140 31.823 -0.086 0.000 0.654 51 V HN 0.531 nan 8.190 nan 0.000 0.451 52 A N -0.483 122.247 122.820 -0.150 0.000 1.902 52 A HA -0.270 4.060 4.320 0.018 0.000 0.217 52 A C 2.294 179.787 177.584 -0.152 0.000 1.181 52 A CA 2.003 53.972 52.037 -0.113 0.000 0.623 52 A CB -0.464 18.503 19.000 -0.055 0.000 0.818 52 A HN 0.637 nan 8.150 nan 0.000 0.443 53 E N -1.897 118.188 120.200 -0.191 0.000 2.107 53 E HA -0.155 4.206 4.350 0.018 0.000 0.191 53 E C 0.983 177.367 176.600 -0.360 0.000 0.982 53 E CA 1.012 57.270 56.400 -0.236 0.000 0.809 53 E CB -0.115 29.459 29.700 -0.209 0.000 0.756 53 E HN 0.729 nan 8.360 nan 0.000 0.459 54 Y N 0.200 120.211 120.300 -0.481 0.000 2.458 54 Y HA 0.196 4.756 4.550 0.018 0.000 0.256 54 Y C 1.727 177.425 175.900 -0.336 0.000 1.159 54 Y CA -0.084 57.750 58.100 -0.442 0.000 1.261 54 Y CB 0.410 38.436 38.460 -0.723 0.000 1.119 54 Y HN 0.087 nan 8.280 nan 0.000 0.524 55 E N 0.948 121.043 120.200 -0.176 0.000 2.086 55 E HA -0.229 4.131 4.350 0.018 0.000 0.200 55 E C -0.772 175.784 176.600 -0.074 0.000 1.012 55 E CA 1.798 58.126 56.400 -0.120 0.000 0.812 55 E CB -0.562 29.079 29.700 -0.099 0.000 0.743 55 E HN 0.328 nan 8.360 nan 0.000 0.453 56 P HA -0.165 nan 4.420 nan 0.000 0.215 56 P C 1.639 178.921 177.300 -0.030 0.000 1.157 56 P CA 1.855 64.924 63.100 -0.050 0.000 0.868 56 P CB -0.150 31.514 31.700 -0.060 0.000 0.788 57 V N -3.433 116.465 119.914 -0.027 0.000 2.548 57 V HA -0.129 4.001 4.120 0.018 0.000 0.249 57 V C 2.164 178.276 176.094 0.031 0.000 1.055 57 V CA 1.334 63.641 62.300 0.012 0.000 1.065 57 V CB -1.758 30.087 31.823 0.037 0.000 0.681 57 V HN -0.019 nan 8.190 nan 0.000 0.462 58 L N -0.265 120.969 121.223 0.020 0.000 2.046 58 L HA -0.086 4.264 4.340 0.018 0.000 0.208 58 L C 2.660 179.543 176.870 0.021 0.000 1.077 58 L CA 2.053 56.907 54.840 0.022 0.000 0.747 58 L CB -0.450 41.599 42.059 -0.016 0.000 0.896 58 L HN 0.250 nan 8.230 nan 0.000 0.432 59 I N -0.420 120.154 120.570 0.006 0.000 2.226 59 I HA -0.290 3.890 4.170 0.018 0.000 0.245 59 I C 2.615 178.743 176.117 0.018 0.000 1.100 59 I CA 1.276 62.583 61.300 0.010 0.000 1.374 59 I CB -0.267 37.733 38.000 0.000 0.000 1.057 59 I HN 0.332 nan 8.210 nan 0.000 0.413 60 E N 1.217 121.428 120.200 0.017 0.000 2.110 60 E HA -0.255 4.106 4.350 0.018 0.000 0.193 60 E C 2.289 178.912 176.600 0.038 0.000 0.988 60 E CA 1.307 57.721 56.400 0.023 0.000 0.804 60 E CB 0.059 29.771 29.700 0.020 0.000 0.745 60 E HN 0.542 nan 8.360 nan 0.000 0.458 61 I N 0.067 120.666 120.570 0.049 0.000 2.585 61 I HA -0.122 4.058 4.170 0.018 0.000 0.254 61 I C 1.925 178.086 176.117 0.074 0.000 1.129 61 I CA 0.341 61.684 61.300 0.073 0.000 1.455 61 I CB 0.206 38.255 38.000 0.082 0.000 1.111 61 I HN 0.148 nan 8.210 nan 0.000 0.433 62 L N 0.453 121.711 121.223 0.059 0.000 2.275 62 L HA -0.122 4.229 4.340 0.018 0.000 0.215 62 L C 2.403 179.297 176.870 0.040 0.000 1.119 62 L CA 0.881 55.753 54.840 0.054 0.000 0.790 62 L CB -0.564 41.523 42.059 0.047 0.000 0.919 62 L HN 0.283 nan 8.230 nan 0.000 0.443 63 V N -3.343 116.591 119.914 0.034 0.000 2.970 63 V HA -0.073 4.057 4.120 0.018 0.000 0.260 63 V C 2.179 178.288 176.094 0.024 0.000 1.100 63 V CA 1.740 64.055 62.300 0.024 0.000 1.122 63 V CB -1.046 30.788 31.823 0.019 0.000 0.721 63 V HN 0.479 nan 8.190 nan 0.000 0.483 64 E N -0.311 119.912 120.200 0.038 0.000 2.290 64 E HA 0.537 4.897 4.350 0.018 0.000 0.197 64 E C 0.975 177.596 176.600 0.033 0.000 0.948 64 E CA 1.058 57.479 56.400 0.035 0.000 0.895 64 E CB 0.884 30.614 29.700 0.050 0.000 0.865 64 E HN 0.833 nan 8.360 nan 0.000 0.486 65 V N -0.542 119.408 119.914 0.060 0.000 3.023 65 V HA 0.553 4.683 4.120 0.018 0.000 0.294 65 V C -0.991 175.155 176.094 0.086 0.000 1.324 65 V CA -0.418 61.920 62.300 0.063 0.000 0.979 65 V CB 1.931 33.806 31.823 0.086 0.000 1.093 65 V HN 0.398 nan 8.190 nan 0.000 0.434 66 M N 3.177 122.814 119.600 0.062 0.000 2.414 66 M HA 0.332 4.823 4.480 0.018 0.000 0.357 66 M C 0.052 176.391 176.300 0.065 0.000 1.059 66 M CA -0.268 55.069 55.300 0.061 0.000 0.959 66 M CB 0.601 33.217 32.600 0.027 0.000 1.522 66 M HN 0.811 nan 8.290 nan 0.000 0.551 67 D N 2.081 122.532 120.400 0.085 0.000 2.472 67 D HA 0.017 4.667 4.640 0.018 0.000 0.248 67 D C -1.680 174.685 176.300 0.108 0.000 1.174 67 D CA -0.955 53.097 54.000 0.087 0.000 0.883 67 D CB 1.234 42.093 40.800 0.098 0.000 1.149 67 D HN -0.023 nan 8.370 nan 0.000 0.488 68 P HA -0.127 nan 4.420 nan 0.000 0.215 68 P C 1.148 178.472 177.300 0.041 0.000 1.157 68 P CA 0.889 64.013 63.100 0.041 0.000 0.863 68 P CB 0.187 31.893 31.700 0.011 0.000 0.787 69 S N -1.281 114.451 115.700 0.054 0.000 2.368 69 S HA -0.147 4.333 4.470 0.018 0.000 0.225 69 S C 1.669 176.308 174.600 0.065 0.000 1.030 69 S CA 0.990 59.217 58.200 0.045 0.000 0.999 69 S CB -1.179 62.053 63.200 0.053 0.000 0.844 69 S HN 0.096 nan 8.310 nan 0.000 0.459 70 F N 2.367 122.318 119.950 0.002 0.000 2.084 70 F HA -0.109 4.428 4.527 0.017 0.000 0.296 70 F C 2.193 178.004 175.800 0.018 0.000 1.111 70 F CA 1.059 59.065 58.000 0.009 0.000 1.224 70 F CB -0.595 38.410 39.000 0.008 0.000 0.991 70 F HN -0.056 nan 8.300 nan 0.000 0.471 71 V N -0.522 119.417 119.914 0.042 0.000 2.332 71 V HA -0.374 3.756 4.120 0.018 0.000 0.248 71 V C 2.578 178.611 176.094 -0.101 0.000 1.055 71 V CA 2.009 64.290 62.300 -0.031 0.000 1.038 71 V CB -1.008 30.862 31.823 0.078 0.000 0.651 71 V HN 0.587 nan 8.190 nan 0.000 0.450 72 c N -0.710 117.848 118.600 -0.071 0.000 2.450 72 c HA -0.038 4.542 4.570 0.018 0.000 0.279 72 c C 2.599 176.631 174.090 -0.097 0.000 1.335 72 c CA 0.752 57.036 56.329 -0.076 0.000 1.749 72 c CB -0.943 41.515 42.510 -0.087 0.000 1.963 72 c HN 0.637 nan 8.230 nan 0.000 0.501 73 L N 1.951 123.086 121.223 -0.146 0.000 2.005 73 L HA -0.103 4.247 4.340 0.018 0.000 0.207 73 L C 2.487 179.236 176.870 -0.203 0.000 1.072 73 L CA 2.130 56.875 54.840 -0.158 0.000 0.744 73 L CB -0.780 41.168 42.059 -0.185 0.000 0.895 73 L HN 0.258 nan 8.230 nan 0.000 0.433 74 K N 0.092 120.260 120.400 -0.387 0.000 2.097 74 K HA -0.167 4.163 4.320 0.018 0.000 0.206 74 K C 2.003 178.536 176.600 -0.112 0.000 1.049 74 K CA 2.019 58.107 56.287 -0.332 0.000 0.933 74 K CB -0.440 31.729 32.500 -0.553 0.000 0.717 74 K HN 0.685 nan 8.250 nan 0.000 0.442 75 I N -3.713 116.833 120.570 -0.041 0.000 3.428 75 I HA 0.242 4.422 4.170 0.018 0.000 0.286 75 I C 0.968 177.194 176.117 0.182 0.000 1.287 75 I CA 0.757 62.115 61.300 0.097 0.000 1.396 75 I CB 0.095 38.198 38.000 0.171 0.000 1.062 75 I HN 0.328 nan 8.210 nan 0.000 0.471 76 G N 1.109 109.965 108.800 0.093 0.000 2.175 76 G HA2 -0.299 3.672 3.960 0.018 0.000 0.244 76 G HA3 -0.299 3.672 3.960 0.018 0.000 0.244 76 G C 1.030 176.027 174.900 0.162 0.000 0.982 76 G CA 0.330 45.508 45.100 0.129 0.000 0.641 76 G HN 0.673 nan 8.290 nan 0.000 0.527 77 A N -0.912 121.968 122.820 0.100 0.000 1.968 77 A HA 0.343 4.673 4.320 0.018 0.000 0.217 77 A C 1.399 178.994 177.584 0.017 0.000 1.169 77 A CA 1.784 53.842 52.037 0.034 0.000 0.638 77 A CB -0.067 18.825 19.000 -0.180 0.000 0.812 77 A HN 1.090 nan 8.150 nan 0.000 0.446 78 c N 0.589 119.183 118.600 -0.010 0.000 2.439 78 c HA 0.410 4.991 4.570 0.018 0.000 0.298 78 c C -1.501 172.586 174.090 -0.005 0.000 1.094 78 c CA -0.933 55.387 56.329 -0.016 0.000 1.609 78 c CB 0.359 42.846 42.510 -0.039 0.000 1.723 78 c HN 0.416 nan 8.230 nan 0.000 0.423 79 P HA -0.088 nan 4.420 nan 0.000 0.221 79 P C 0.992 178.295 177.300 0.004 0.000 1.145 79 P CA 1.040 64.149 63.100 0.015 0.000 0.795 79 P CB 0.112 31.827 31.700 0.025 0.000 0.775 80 S N 0.000 115.701 115.700 0.001 0.000 2.498 80 S HA 0.000 4.481 4.470 0.018 0.000 0.327 80 S CA 0.000 58.202 58.200 0.003 0.000 1.107 80 S CB 0.000 63.201 63.200 0.002 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517