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 3m45_1_A DATA FIRST_RESID 33 DATA SEQUENCE GQFPLTQNVT VVEGGTAILT cRVDQNDNTS LQWSNPAQQT LYFDDKKALR DATA SEQUENCE DNRIELVRAS WHELSISVSD VSLSDEGQYT cSLFTMPVKT SKAYLTVLGV DATA SEQUENCE P 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 33 G C 0.000 175.043 174.900 0.238 0.000 0.946 33 G CA 0.000 45.227 45.100 0.212 0.000 0.502 34 Q N 0.434 120.353 119.800 0.198 0.000 3.027 34 Q HA 0.566 4.894 4.340 -0.020 0.000 0.260 34 Q C -1.535 174.381 176.000 -0.140 0.000 1.379 34 Q CA -0.142 55.664 55.803 0.004 0.000 1.038 34 Q CB -0.449 28.227 28.738 -0.104 0.000 1.578 34 Q HN 0.247 nan 8.270 nan 0.000 0.571 35 F N 2.791 122.704 119.950 -0.063 0.000 2.574 35 F HA 0.404 4.920 4.527 -0.019 0.000 0.313 35 F C -2.195 173.555 175.800 -0.083 0.000 1.130 35 F CA -2.252 55.704 58.000 -0.072 0.000 0.936 35 F CB 2.027 40.997 39.000 -0.049 0.000 1.219 35 F HN 0.313 nan 8.300 nan 0.000 0.445 36 P HA 0.254 nan 4.420 nan 0.000 0.271 36 P C -1.182 176.119 177.300 0.002 0.000 1.226 36 P CA 0.091 63.160 63.100 -0.052 0.000 0.765 36 P CB 0.948 32.553 31.700 -0.158 0.000 0.835 37 L N 3.746 124.970 121.223 0.002 0.000 2.356 37 L HA 0.587 4.915 4.340 -0.020 0.000 0.277 37 L C 0.931 177.822 176.870 0.034 0.000 0.996 37 L CA -0.367 54.488 54.840 0.025 0.000 0.822 37 L CB 2.108 44.190 42.059 0.039 0.000 1.256 37 L HN 0.393 nan 8.230 nan 0.000 0.413 38 T N -0.499 114.089 114.554 0.057 0.000 2.864 38 T HA 0.722 5.060 4.350 -0.020 0.000 0.289 38 T C -0.706 174.066 174.700 0.121 0.000 1.082 38 T CA -0.912 61.265 62.100 0.127 0.000 1.009 38 T CB 2.270 71.242 68.868 0.173 0.000 1.234 38 T HN 0.557 nan 8.240 nan 0.000 0.526 39 Q N 0.286 120.172 119.800 0.143 0.000 2.421 39 Q HA 0.431 4.759 4.340 -0.020 0.000 0.280 39 Q C -1.045 175.027 176.000 0.120 0.000 1.085 39 Q CA -1.201 54.666 55.803 0.107 0.000 0.807 39 Q CB 1.860 30.643 28.738 0.075 0.000 1.405 39 Q HN 0.585 nan 8.270 nan 0.000 0.419 40 N N 0.432 119.201 118.700 0.115 0.000 2.407 40 N HA 0.122 4.850 4.740 -0.020 0.000 0.250 40 N C -0.997 174.562 175.510 0.081 0.000 1.236 40 N CA 0.354 53.482 53.050 0.129 0.000 0.879 40 N CB 0.597 39.163 38.487 0.132 0.000 1.088 40 N HN 0.202 nan 8.380 nan 0.000 0.450 41 V N 1.225 121.177 119.914 0.065 0.000 2.656 41 V HA 0.456 4.564 4.120 -0.020 0.000 0.307 41 V C 0.092 176.204 176.094 0.029 0.000 1.051 41 V CA -0.668 61.640 62.300 0.012 0.000 0.893 41 V CB 2.200 33.985 31.823 -0.063 0.000 0.999 41 V HN 0.596 nan 8.190 nan 0.000 0.426 42 T N 3.546 118.111 114.554 0.019 0.000 2.824 42 T HA 0.695 5.033 4.350 -0.020 0.000 0.282 42 T C -0.970 173.729 174.700 -0.001 0.000 0.993 42 T CA -0.364 61.751 62.100 0.025 0.000 0.967 42 T CB 1.724 70.614 68.868 0.036 0.000 0.960 42 T HN 0.544 nan 8.240 nan 0.000 0.441 43 V N 3.632 123.543 119.914 -0.005 0.000 3.049 43 V HA 0.654 4.762 4.120 -0.020 0.000 0.309 43 V C -0.944 175.145 176.094 -0.007 0.000 1.148 43 V CA -0.663 61.626 62.300 -0.018 0.000 0.990 43 V CB 2.381 34.178 31.823 -0.043 0.000 1.039 43 V HN 0.702 nan 8.190 nan 0.000 0.430 44 V N 4.041 123.950 119.914 -0.008 0.000 2.583 44 V HA 0.299 4.407 4.120 -0.020 0.000 0.287 44 V C 0.631 176.722 176.094 -0.005 0.000 1.051 44 V CA -0.232 62.066 62.300 -0.003 0.000 1.010 44 V CB 1.362 33.183 31.823 -0.003 0.000 0.988 44 V HN 1.000 nan 8.190 nan 0.000 0.478 45 E N 2.598 122.798 120.200 0.000 0.000 2.708 45 E HA 0.076 4.414 4.350 -0.020 0.000 0.260 45 E C 1.319 177.916 176.600 -0.004 0.000 0.937 45 E CA 1.103 57.503 56.400 -0.001 0.000 0.953 45 E CB 0.058 29.760 29.700 0.004 0.000 0.915 45 E HN 1.043 nan 8.360 nan 0.000 0.487 46 G N 2.580 111.376 108.800 -0.007 0.000 2.299 46 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.237 46 G HA3 -0.275 3.673 3.960 -0.020 0.000 0.237 46 G C 0.576 175.468 174.900 -0.013 0.000 1.027 46 G CA 0.142 45.237 45.100 -0.008 0.000 0.619 46 G HN 0.903 nan 8.290 nan 0.000 0.513 47 G N -0.641 108.149 108.800 -0.016 0.000 2.516 47 G HA2 0.527 4.475 3.960 -0.020 0.000 0.276 47 G HA3 0.527 4.475 3.960 -0.020 0.000 0.276 47 G C -0.187 174.694 174.900 -0.032 0.000 1.390 47 G CA 0.789 45.876 45.100 -0.022 0.000 1.050 47 G HN 0.743 nan 8.290 nan 0.000 0.519 48 T N 0.267 114.797 114.554 -0.040 0.000 2.792 48 T HA 0.616 4.954 4.350 -0.020 0.000 0.280 48 T C 0.114 174.770 174.700 -0.074 0.000 0.990 48 T CA -0.037 62.030 62.100 -0.055 0.000 0.960 48 T CB 1.421 70.260 68.868 -0.048 0.000 0.939 48 T HN 0.803 nan 8.240 nan 0.000 0.439 49 A N 3.663 126.420 122.820 -0.106 0.000 2.303 49 A HA 0.851 5.159 4.320 -0.020 0.000 0.317 49 A C -0.412 177.069 177.584 -0.171 0.000 1.149 49 A CA -0.715 51.237 52.037 -0.141 0.000 0.822 49 A CB 0.432 19.317 19.000 -0.191 0.000 1.131 49 A HN 0.872 nan 8.150 nan 0.000 0.493 50 I N 2.147 122.618 120.570 -0.166 0.000 2.418 50 I HA 0.269 4.427 4.170 -0.020 0.000 0.287 50 I C -0.978 175.005 176.117 -0.224 0.000 1.008 50 I CA -0.231 60.958 61.300 -0.185 0.000 1.104 50 I CB 1.612 39.543 38.000 -0.115 0.000 1.264 50 I HN 0.477 nan 8.210 nan 0.000 0.438 51 L N 6.269 127.275 121.223 -0.362 0.000 2.272 51 L HA 0.476 4.804 4.340 -0.020 0.000 0.289 51 L C -0.235 176.534 176.870 -0.168 0.000 1.032 51 L CA -0.197 54.370 54.840 -0.455 0.000 0.810 51 L CB 1.520 42.900 42.059 -1.131 0.000 1.205 51 L HN 0.522 nan 8.230 nan 0.000 0.422 52 T N 1.949 116.595 114.554 0.152 0.000 2.792 52 T HA 0.277 4.615 4.350 -0.020 0.000 0.280 52 T C -0.896 174.069 174.700 0.441 0.000 0.990 52 T CA -0.330 61.945 62.100 0.292 0.000 0.960 52 T CB 1.445 70.390 68.868 0.128 0.000 0.939 52 T HN 0.598 nan 8.240 nan 0.000 0.439 53 c N 5.395 124.233 118.600 0.396 0.000 2.345 53 c HA 0.712 5.270 4.570 -0.020 0.000 0.323 53 c C -0.145 173.971 174.090 0.043 0.000 1.276 53 c CA -0.648 55.731 56.329 0.084 0.000 1.543 53 c CB -0.325 41.993 42.510 -0.320 0.000 2.211 53 c HN 0.916 nan 8.230 nan 0.000 0.493 54 R N 3.725 124.244 120.500 0.033 0.000 2.778 54 R HA 0.843 5.171 4.340 -0.020 0.000 0.277 54 R C -1.465 174.854 176.300 0.032 0.000 0.977 54 R CA -0.682 55.449 56.100 0.050 0.000 0.950 54 R CB 2.239 32.583 30.300 0.074 0.000 1.165 54 R HN 0.549 nan 8.270 nan 0.000 0.474 55 V N 1.786 121.733 119.914 0.055 0.000 2.577 55 V HA 0.108 4.216 4.120 -0.020 0.000 0.303 55 V C -0.240 175.948 176.094 0.157 0.000 1.042 55 V CA -0.615 61.711 62.300 0.042 0.000 0.872 55 V CB 1.842 33.620 31.823 -0.075 0.000 0.998 55 V HN 0.748 nan 8.190 nan 0.000 0.423 56 D N 1.677 122.170 120.400 0.156 0.000 2.123 56 D HA -0.016 4.612 4.640 -0.020 0.000 0.200 56 D C 0.611 177.083 176.300 0.287 0.000 0.976 56 D CA 1.458 55.582 54.000 0.206 0.000 0.831 56 D CB 0.329 41.205 40.800 0.126 0.000 0.974 56 D HN 0.630 nan 8.370 nan 0.000 0.469 57 Q N 0.142 120.049 119.800 0.178 0.000 2.310 57 Q HA 0.517 4.845 4.340 -0.020 0.000 0.270 57 Q C -0.949 175.062 176.000 0.018 0.000 1.025 57 Q CA -0.359 55.544 55.803 0.168 0.000 0.772 57 Q CB 2.652 31.456 28.738 0.111 0.000 1.253 57 Q HN 0.019 nan 8.270 nan 0.000 0.450 58 N N 1.174 119.847 118.700 -0.046 0.000 2.859 58 N HA 0.139 4.867 4.740 -0.020 0.000 0.250 58 N C -1.763 173.638 175.510 -0.181 0.000 1.341 58 N CA -0.336 52.590 53.050 -0.207 0.000 0.881 58 N CB 1.782 40.050 38.487 -0.366 0.000 1.516 58 N HN 0.610 nan 8.380 nan 0.000 0.503 59 D N 0.429 120.613 120.400 -0.360 0.000 2.577 59 D HA 0.242 4.870 4.640 -0.020 0.000 0.248 59 D C 0.741 176.213 176.300 -1.380 0.000 1.181 59 D CA -0.063 53.491 54.000 -0.743 0.000 1.083 59 D CB -0.501 39.991 40.800 -0.514 0.000 1.198 59 D HN 0.431 nan 8.370 nan 0.000 0.626 60 N N -1.077 116.644 118.700 -1.633 0.000 2.341 60 N HA -0.156 4.572 4.740 -0.020 0.000 0.204 60 N C -0.199 174.995 175.510 -0.527 0.000 0.955 60 N CA 1.313 53.792 53.050 -0.951 0.000 0.946 60 N CB -0.900 37.309 38.487 -0.464 0.000 1.027 60 N HN 0.449 nan 8.380 nan 0.000 0.533 61 T N 0.743 115.035 114.554 -0.437 0.000 2.888 61 T HA 0.115 4.453 4.350 -0.020 0.000 0.301 61 T C 0.409 174.999 174.700 -0.183 0.000 1.001 61 T CA -0.037 61.923 62.100 -0.233 0.000 1.147 61 T CB 0.609 69.356 68.868 -0.200 0.000 0.931 61 T HN -0.012 nan 8.240 nan 0.000 0.541 62 S N 2.878 118.530 115.700 -0.081 0.000 2.580 62 S HA 0.426 4.884 4.470 -0.020 0.000 0.274 62 S C 0.119 174.637 174.600 -0.138 0.000 1.329 62 S CA -0.683 57.445 58.200 -0.120 0.000 1.036 62 S CB 0.308 63.408 63.200 -0.166 0.000 0.919 62 S HN 0.416 nan 8.310 nan 0.000 0.515 63 L N 2.380 123.453 121.223 -0.250 0.000 2.330 63 L HA 0.648 4.976 4.340 -0.020 0.000 0.271 63 L C -0.111 176.569 176.870 -0.315 0.000 1.013 63 L CA -0.467 54.208 54.840 -0.274 0.000 0.816 63 L CB 1.591 43.519 42.059 -0.219 0.000 1.287 63 L HN 0.585 nan 8.230 nan 0.000 0.435 64 Q N 1.071 120.728 119.800 -0.238 0.000 2.327 64 Q HA 0.270 4.598 4.340 -0.020 0.000 0.265 64 Q C -2.242 173.747 176.000 -0.019 0.000 0.993 64 Q CA -0.612 55.173 55.803 -0.031 0.000 0.885 64 Q CB 1.709 30.574 28.738 0.212 0.000 1.379 64 Q HN 0.563 nan 8.270 nan 0.000 0.408 65 W N 2.021 123.408 121.300 0.145 0.000 2.438 65 W HA 0.598 5.242 4.660 -0.027 0.000 0.324 65 W C -0.226 176.403 176.519 0.184 0.000 1.119 65 W CA -0.195 57.244 57.345 0.157 0.000 1.221 65 W CB 2.097 31.661 29.460 0.173 0.000 1.253 65 W HN 0.555 nan 8.180 nan 0.000 0.555 66 S N 1.626 117.611 115.700 0.474 0.000 2.667 66 S HA 0.480 4.938 4.470 -0.020 0.000 0.292 66 S C -0.576 174.168 174.600 0.239 0.000 1.126 66 S CA -1.131 57.245 58.200 0.293 0.000 0.881 66 S CB 1.547 64.855 63.200 0.180 0.000 1.132 66 S HN 0.544 nan 8.310 nan 0.000 0.492 67 N N -0.101 118.621 118.700 0.038 0.000 2.671 67 N HA 0.529 5.257 4.740 -0.020 0.000 0.303 67 N C -2.679 172.615 175.510 -0.360 0.000 1.277 67 N CA -2.064 50.800 53.050 -0.309 0.000 0.933 67 N CB -0.839 37.524 38.487 -0.207 0.000 1.190 67 N HN 0.101 nan 8.380 nan 0.000 0.600 68 P HA -0.035 nan 4.420 nan 0.000 0.219 68 P C 0.492 177.703 177.300 -0.148 0.000 1.146 68 P CA 1.840 64.754 63.100 -0.311 0.000 0.808 68 P CB -0.069 31.439 31.700 -0.319 0.000 0.779 69 A N -1.276 121.472 122.820 -0.121 0.000 2.251 69 A HA -0.012 4.296 4.320 -0.020 0.000 0.209 69 A C 0.759 178.326 177.584 -0.028 0.000 1.187 69 A CA 0.452 52.455 52.037 -0.057 0.000 0.823 69 A CB -0.480 18.494 19.000 -0.043 0.000 0.846 69 A HN -0.012 nan 8.150 nan 0.000 0.486 70 Q N -1.541 118.243 119.800 -0.028 0.000 2.429 70 Q HA -0.196 4.132 4.340 -0.020 0.000 0.232 70 Q C -0.311 175.712 176.000 0.039 0.000 0.724 70 Q CA 1.343 57.155 55.803 0.014 0.000 1.287 70 Q CB -2.288 26.463 28.738 0.022 0.000 1.429 70 Q HN 0.900 nan 8.270 nan 0.000 0.721 71 Q N 0.383 120.200 119.800 0.029 0.000 2.340 71 Q HA 0.374 4.702 4.340 -0.020 0.000 0.249 71 Q C -0.007 176.048 176.000 0.090 0.000 0.957 71 Q CA 0.213 56.044 55.803 0.047 0.000 0.882 71 Q CB 0.753 29.508 28.738 0.028 0.000 1.235 71 Q HN 0.042 nan 8.270 nan 0.000 0.439 72 T N 2.544 117.159 114.554 0.103 0.000 2.869 72 T HA 0.203 4.541 4.350 -0.020 0.000 0.295 72 T C 0.893 175.681 174.700 0.146 0.000 0.987 72 T CA -0.181 62.015 62.100 0.160 0.000 1.109 72 T CB 0.544 69.506 68.868 0.157 0.000 0.932 72 T HN 0.451 nan 8.240 nan 0.000 0.518 73 L N 0.855 122.214 121.223 0.227 0.000 2.541 73 L HA 0.384 4.712 4.340 -0.020 0.000 0.187 73 L C -0.376 176.600 176.870 0.177 0.000 1.098 73 L CA 0.255 55.227 54.840 0.219 0.000 0.846 73 L CB 0.272 42.536 42.059 0.341 0.000 1.151 73 L HN 0.543 nan 8.230 nan 0.000 0.492 74 Y N -1.389 119.065 120.300 0.256 0.000 2.492 74 Y HA 0.384 4.922 4.550 -0.020 0.000 0.346 74 Y C -1.074 175.004 175.900 0.296 0.000 0.997 74 Y CA -0.823 57.425 58.100 0.247 0.000 1.025 74 Y CB 2.374 40.968 38.460 0.223 0.000 1.263 74 Y HN -0.166 nan 8.280 nan 0.000 0.454 75 F N 5.009 125.115 119.950 0.260 0.000 2.347 75 F HA 0.350 4.866 4.527 -0.019 0.000 0.366 75 F C 0.420 176.350 175.800 0.217 0.000 1.107 75 F CA -0.505 57.619 58.000 0.207 0.000 1.058 75 F CB 0.035 39.103 39.000 0.113 0.000 1.236 75 F HN 0.721 nan 8.300 nan 0.000 0.456 76 D N 2.304 122.648 120.400 -0.094 0.000 3.424 76 D HA -0.339 4.289 4.640 -0.020 0.000 0.162 76 D C 0.823 177.261 176.300 0.230 0.000 1.055 76 D CA 2.009 56.040 54.000 0.053 0.000 1.016 76 D CB -0.341 40.488 40.800 0.049 0.000 0.500 76 D HN 0.716 nan 8.370 nan 0.000 0.501 77 D N 0.972 121.506 120.400 0.223 0.000 2.352 77 D HA -0.063 4.565 4.640 -0.020 0.000 0.232 77 D C 0.073 176.595 176.300 0.371 0.000 1.055 77 D CA 0.679 54.834 54.000 0.259 0.000 0.891 77 D CB 0.012 40.911 40.800 0.165 0.000 0.897 77 D HN 0.059 nan 8.370 nan 0.000 0.529 78 K N 1.444 122.059 120.400 0.359 0.000 2.240 78 K HA 0.233 4.541 4.320 -0.020 0.000 0.271 78 K C 0.134 176.729 176.600 -0.009 0.000 1.018 78 K CA -0.630 55.780 56.287 0.206 0.000 0.874 78 K CB 2.246 34.856 32.500 0.183 0.000 1.098 78 K HN 0.058 nan 8.250 nan 0.000 0.458 79 K N 1.522 121.757 120.400 -0.276 0.000 2.295 79 K HA 0.236 4.544 4.320 -0.020 0.000 0.270 79 K C 0.199 176.582 176.600 -0.362 0.000 1.011 79 K CA 0.060 55.852 56.287 -0.824 0.000 0.953 79 K CB 0.830 33.003 32.500 -0.546 0.000 0.956 79 K HN 0.654 nan 8.250 nan 0.000 0.477 80 A N 4.267 126.896 122.820 -0.318 0.000 2.759 80 A HA 0.183 4.491 4.320 -0.020 0.000 0.214 80 A C -0.286 177.239 177.584 -0.098 0.000 2.342 80 A CA -0.346 51.618 52.037 -0.122 0.000 1.364 80 A CB -0.648 18.336 19.000 -0.027 0.000 1.221 80 A HN 0.645 nan 8.150 nan 0.000 0.468 81 L N 2.009 123.200 121.223 -0.055 0.000 2.706 81 L HA 0.000 4.328 4.340 -0.020 0.000 0.282 81 L C 0.029 176.874 176.870 -0.042 0.000 1.219 81 L CA 0.332 55.156 54.840 -0.027 0.000 0.935 81 L CB -0.034 42.031 42.059 0.010 0.000 1.204 81 L HN 0.299 nan 8.230 nan 0.000 0.491 82 R N 4.190 124.673 120.500 -0.028 0.000 2.288 82 R HA 0.239 4.567 4.340 -0.020 0.000 0.330 82 R C -0.658 175.641 176.300 -0.002 0.000 1.069 82 R CA -0.115 55.972 56.100 -0.021 0.000 0.941 82 R CB -0.131 30.160 30.300 -0.015 0.000 0.998 82 R HN 0.554 nan 8.270 nan 0.000 0.452 83 D N 2.333 122.738 120.400 0.007 0.000 2.738 83 D HA 0.098 4.726 4.640 -0.020 0.000 0.218 83 D C 0.025 176.341 176.300 0.028 0.000 1.345 83 D CA -0.439 53.573 54.000 0.020 0.000 0.943 83 D CB 0.840 41.658 40.800 0.030 0.000 1.514 83 D HN 0.152 nan 8.370 nan 0.000 0.585 84 N N 2.069 120.783 118.700 0.023 0.000 2.381 84 N HA -0.041 4.687 4.740 -0.020 0.000 0.182 84 N C 1.335 176.863 175.510 0.030 0.000 1.025 84 N CA 0.607 53.672 53.050 0.026 0.000 0.888 84 N CB 0.180 38.677 38.487 0.017 0.000 0.965 84 N HN 0.479 nan 8.380 nan 0.000 0.438 85 R N 0.145 120.660 120.500 0.025 0.000 2.237 85 R HA 0.133 4.461 4.340 -0.020 0.000 0.219 85 R C 0.441 176.756 176.300 0.025 0.000 1.080 85 R CA 0.533 56.644 56.100 0.018 0.000 0.995 85 R CB 0.104 30.409 30.300 0.009 0.000 0.875 85 R HN 0.160 nan 8.270 nan 0.000 0.462 86 I N 1.592 122.196 120.570 0.056 0.000 2.312 86 I HA 0.158 4.316 4.170 -0.020 0.000 0.290 86 I C 0.001 176.220 176.117 0.170 0.000 1.008 86 I CA -0.135 61.219 61.300 0.090 0.000 1.226 86 I CB 1.203 39.277 38.000 0.123 0.000 1.371 86 I HN 0.066 nan 8.210 nan 0.000 0.468 87 E N 4.450 124.707 120.200 0.095 0.000 2.423 87 E HA 0.520 4.858 4.350 -0.020 0.000 0.269 87 E C -1.489 175.051 176.600 -0.100 0.000 0.948 87 E CA -1.139 55.319 56.400 0.097 0.000 0.802 87 E CB 2.775 32.501 29.700 0.042 0.000 1.339 87 E HN 0.230 nan 8.360 nan 0.000 0.445 88 L N 1.923 123.058 121.223 -0.147 0.000 2.265 88 L HA 0.222 4.550 4.340 -0.020 0.000 0.289 88 L C 0.085 176.854 176.870 -0.169 0.000 1.033 88 L CA 0.133 54.763 54.840 -0.351 0.000 0.814 88 L CB 1.245 43.125 42.059 -0.298 0.000 1.203 88 L HN 0.520 nan 8.230 nan 0.000 0.423 89 V N 4.164 123.978 119.914 -0.167 0.000 2.346 89 V HA 0.166 4.274 4.120 -0.020 0.000 0.244 89 V C 0.867 176.921 176.094 -0.067 0.000 1.037 89 V CA 0.997 63.240 62.300 -0.095 0.000 1.029 89 V CB -0.454 31.319 31.823 -0.084 0.000 0.663 89 V HN 0.846 nan 8.190 nan 0.000 0.454 90 R N -0.701 119.759 120.500 -0.066 0.000 2.563 90 R HA 0.585 4.913 4.340 -0.020 0.000 0.262 90 R C -1.713 174.582 176.300 -0.008 0.000 1.128 90 R CA 0.139 56.223 56.100 -0.026 0.000 0.969 90 R CB 1.586 31.885 30.300 -0.002 0.000 1.251 90 R HN 0.220 nan 8.270 nan 0.000 0.442 91 A N 2.694 125.518 122.820 0.007 0.000 2.319 91 A HA 0.732 5.040 4.320 -0.020 0.000 0.310 91 A C -0.855 176.759 177.584 0.049 0.000 1.152 91 A CA -0.101 51.959 52.037 0.039 0.000 0.783 91 A CB 1.276 20.310 19.000 0.056 0.000 1.184 91 A HN 0.917 nan 8.150 nan 0.000 0.474 92 S N 0.939 116.685 115.700 0.077 0.000 2.752 92 S HA 0.554 5.012 4.470 -0.020 0.000 0.284 92 S C -0.194 174.532 174.600 0.209 0.000 1.189 92 S CA -0.526 57.724 58.200 0.085 0.000 0.835 92 S CB 0.225 63.455 63.200 0.050 0.000 1.192 92 S HN 0.611 nan 8.310 nan 0.000 0.506 93 W N 0.891 122.204 121.300 0.021 0.000 2.465 93 W HA 0.137 4.785 4.660 -0.021 0.000 0.268 93 W C 1.578 177.930 176.519 -0.279 0.000 1.242 93 W CA 1.134 58.417 57.345 -0.103 0.000 1.248 93 W CB -1.274 28.127 29.460 -0.099 0.000 1.118 93 W HN 0.829 nan 8.180 nan 0.000 0.587 94 H N -2.060 117.119 119.070 0.183 0.000 2.652 94 H HA 0.220 4.763 4.556 -0.021 0.000 0.274 94 H C -0.178 175.186 175.328 0.061 0.000 1.021 94 H CA 0.327 56.436 56.048 0.103 0.000 1.187 94 H CB 0.801 30.615 29.762 0.086 0.000 1.505 94 H HN -0.022 nan 8.280 nan 0.000 0.530 95 E N 0.889 121.167 120.200 0.129 0.000 2.321 95 E HA 0.315 4.653 4.350 -0.020 0.000 0.281 95 E C -1.963 174.685 176.600 0.080 0.000 0.910 95 E CA -0.900 55.559 56.400 0.098 0.000 0.770 95 E CB 1.637 31.396 29.700 0.098 0.000 1.225 95 E HN -0.002 nan 8.360 nan 0.000 0.417 96 L N 3.205 124.484 121.223 0.092 0.000 2.372 96 L HA 0.570 4.898 4.340 -0.020 0.000 0.273 96 L C -1.602 175.459 176.870 0.318 0.000 0.989 96 L CA -0.119 54.808 54.840 0.145 0.000 0.841 96 L CB 1.741 43.855 42.059 0.091 0.000 1.225 96 L HN 0.418 nan 8.230 nan 0.000 0.414 97 S N 5.762 121.559 115.700 0.162 0.000 2.521 97 S HA 0.838 5.296 4.470 -0.020 0.000 0.295 97 S C -0.698 173.839 174.600 -0.105 0.000 1.098 97 S CA -0.542 57.711 58.200 0.088 0.000 0.999 97 S CB 1.533 64.749 63.200 0.027 0.000 1.034 97 S HN 0.613 nan 8.310 nan 0.000 0.483 98 I N -0.125 120.291 120.570 -0.256 0.000 2.865 98 I HA 0.814 4.972 4.170 -0.020 0.000 0.302 98 I C -0.561 175.382 176.117 -0.289 0.000 1.140 98 I CA -0.883 60.219 61.300 -0.330 0.000 1.021 98 I CB 2.443 40.202 38.000 -0.402 0.000 1.233 98 I HN 0.558 nan 8.210 nan 0.000 0.427 99 S N 3.356 118.934 115.700 -0.203 0.000 2.472 99 S HA 0.739 5.197 4.470 -0.020 0.000 0.303 99 S C -0.550 173.967 174.600 -0.138 0.000 1.099 99 S CA -0.702 57.400 58.200 -0.164 0.000 1.077 99 S CB 1.727 64.864 63.200 -0.106 0.000 1.031 99 S HN 0.531 nan 8.310 nan 0.000 0.487 100 V N 3.575 123.394 119.914 -0.157 0.000 2.333 100 V HA 0.514 4.622 4.120 -0.020 0.000 0.274 100 V C 0.580 176.628 176.094 -0.077 0.000 1.028 100 V CA -0.539 61.696 62.300 -0.108 0.000 0.851 100 V CB 0.667 32.408 31.823 -0.137 0.000 1.000 100 V HN 1.078 nan 8.190 nan 0.000 0.456 101 S N 2.525 118.198 115.700 -0.044 0.000 2.646 101 S HA 0.496 4.954 4.470 -0.020 0.000 0.276 101 S C 0.131 174.717 174.600 -0.024 0.000 1.222 101 S CA -0.234 57.945 58.200 -0.034 0.000 1.014 101 S CB 1.136 64.322 63.200 -0.023 0.000 0.991 101 S HN 1.015 nan 8.310 nan 0.000 0.533 102 D N -0.368 120.020 120.400 -0.021 0.000 2.737 102 D HA -0.182 4.446 4.640 -0.020 0.000 0.238 102 D C -0.082 176.211 176.300 -0.013 0.000 1.157 102 D CA 0.833 54.825 54.000 -0.013 0.000 0.694 102 D CB -1.605 39.191 40.800 -0.007 0.000 1.021 102 D HN 1.079 nan 8.370 nan 0.000 0.420 103 V N 0.057 119.960 119.914 -0.019 0.000 2.775 103 V HA 0.742 4.850 4.120 -0.020 0.000 0.299 103 V C 0.575 176.666 176.094 -0.006 0.000 1.062 103 V CA 0.442 62.731 62.300 -0.017 0.000 1.063 103 V CB 1.689 33.491 31.823 -0.035 0.000 0.994 103 V HN 0.593 nan 8.190 nan 0.000 0.483 104 S N 4.332 120.034 115.700 0.003 0.000 2.689 104 S HA 0.572 5.030 4.470 -0.020 0.000 0.306 104 S C 0.619 175.227 174.600 0.012 0.000 1.104 104 S CA -0.831 57.373 58.200 0.007 0.000 0.973 104 S CB 1.460 64.665 63.200 0.009 0.000 1.121 104 S HN 0.784 nan 8.310 nan 0.000 0.523 105 L N 1.305 122.537 121.223 0.014 0.000 2.349 105 L HA -0.082 4.246 4.340 -0.020 0.000 0.220 105 L C 2.456 179.338 176.870 0.020 0.000 1.130 105 L CA 1.296 56.148 54.840 0.019 0.000 0.791 105 L CB -0.730 41.341 42.059 0.020 0.000 0.918 105 L HN 0.924 nan 8.230 nan 0.000 0.444 106 S N -2.694 113.017 115.700 0.018 0.000 2.575 106 S HA -0.020 4.438 4.470 -0.020 0.000 0.215 106 S C 1.228 175.839 174.600 0.019 0.000 0.966 106 S CA -0.032 58.177 58.200 0.015 0.000 0.911 106 S CB -0.082 63.125 63.200 0.012 0.000 0.780 106 S HN 0.324 nan 8.310 nan 0.000 0.514 107 D N 1.829 122.250 120.400 0.035 0.000 2.347 107 D HA 0.040 4.668 4.640 -0.020 0.000 0.215 107 D C 0.694 177.052 176.300 0.097 0.000 0.976 107 D CA 0.340 54.389 54.000 0.082 0.000 0.884 107 D CB -0.189 40.659 40.800 0.080 0.000 0.915 107 D HN 0.730 nan 8.370 nan 0.000 0.526 108 E N 0.330 120.548 120.200 0.030 0.000 2.481 108 E HA 0.257 4.595 4.350 -0.020 0.000 0.263 108 E C 0.493 177.019 176.600 -0.123 0.000 0.992 108 E CA 0.291 56.678 56.400 -0.023 0.000 0.938 108 E CB 0.369 30.078 29.700 0.016 0.000 0.933 108 E HN 0.162 nan 8.360 nan 0.000 0.453 109 G N 2.713 111.269 108.800 -0.407 0.000 2.350 109 G HA2 -0.048 3.900 3.960 -0.020 0.000 0.282 109 G HA3 -0.048 3.900 3.960 -0.020 0.000 0.282 109 G C -1.439 173.076 174.900 -0.642 0.000 1.314 109 G CA -0.621 44.151 45.100 -0.546 0.000 0.915 109 G HN 0.608 nan 8.290 nan 0.000 0.499 110 Q N -0.076 119.545 119.800 -0.299 0.000 2.360 110 Q HA 0.659 4.987 4.340 -0.020 0.000 0.254 110 Q C -1.330 174.639 176.000 -0.052 0.000 0.975 110 Q CA -0.444 55.337 55.803 -0.037 0.000 0.912 110 Q CB 0.506 29.313 28.738 0.116 0.000 1.212 110 Q HN 0.446 nan 8.270 nan 0.000 0.452 111 Y N 1.212 121.551 120.300 0.064 0.000 2.352 111 Y HA 0.449 4.984 4.550 -0.025 0.000 0.326 111 Y C 0.454 176.542 175.900 0.314 0.000 1.166 111 Y CA -0.529 57.685 58.100 0.189 0.000 1.182 111 Y CB 2.069 40.624 38.460 0.158 0.000 1.216 111 Y HN 0.483 nan 8.280 nan 0.000 0.474 112 T N 2.051 116.857 114.554 0.420 0.000 2.812 112 T HA 0.402 4.740 4.350 -0.020 0.000 0.282 112 T C -1.059 173.654 174.700 0.021 0.000 0.990 112 T CA -0.623 61.601 62.100 0.206 0.000 0.960 112 T CB 0.360 69.280 68.868 0.087 0.000 0.948 112 T HN 0.840 nan 8.240 nan 0.000 0.438 113 c N 4.443 122.815 118.600 -0.379 0.000 2.350 113 c HA 0.833 5.391 4.570 -0.020 0.000 0.348 113 c C 0.094 173.910 174.090 -0.457 0.000 1.260 113 c CA -0.105 55.746 56.329 -0.796 0.000 1.966 113 c CB -0.197 41.599 42.510 -1.189 0.000 2.380 113 c HN 0.972 nan 8.230 nan 0.000 0.535 114 S N 4.348 119.775 115.700 -0.455 0.000 2.521 114 S HA 0.705 5.163 4.470 -0.020 0.000 0.295 114 S C -1.096 173.107 174.600 -0.662 0.000 1.098 114 S CA -0.444 57.433 58.200 -0.539 0.000 0.999 114 S CB 1.605 64.413 63.200 -0.653 0.000 1.034 114 S HN 0.816 nan 8.310 nan 0.000 0.483 115 L N 2.729 123.572 121.223 -0.633 0.000 2.333 115 L HA 0.633 4.961 4.340 -0.020 0.000 0.280 115 L C -1.383 175.153 176.870 -0.556 0.000 1.004 115 L CA -0.355 54.178 54.840 -0.511 0.000 0.820 115 L CB 0.638 42.498 42.059 -0.332 0.000 1.247 115 L HN 0.660 nan 8.230 nan 0.000 0.416 116 F N 3.536 123.397 119.950 -0.148 0.000 2.752 116 F HA 0.222 4.738 4.527 -0.017 0.000 0.332 116 F C 1.142 176.874 175.800 -0.112 0.000 1.188 116 F CA -0.392 57.549 58.000 -0.098 0.000 1.296 116 F CB -0.268 38.711 39.000 -0.035 0.000 1.526 116 F HN 0.576 nan 8.300 nan 0.000 0.576 117 T N -1.717 112.792 114.554 -0.075 0.000 2.766 117 T HA 0.203 4.541 4.350 -0.020 0.000 0.295 117 T C 0.080 174.752 174.700 -0.046 0.000 1.024 117 T CA -0.801 61.241 62.100 -0.096 0.000 1.018 117 T CB 1.364 70.115 68.868 -0.195 0.000 1.002 117 T HN 0.375 nan 8.240 nan 0.000 0.532 118 M N 2.274 121.842 119.600 -0.053 0.000 2.044 118 M HA 0.387 4.855 4.480 -0.020 0.000 0.333 118 M C -2.463 173.806 176.300 -0.052 0.000 1.004 118 M CA -1.948 53.334 55.300 -0.030 0.000 0.954 118 M CB 0.709 33.296 32.600 -0.022 0.000 1.468 118 M HN 0.570 nan 8.290 nan 0.000 0.414 119 P HA 0.196 nan 4.420 nan 0.000 0.274 119 P C -0.858 176.404 177.300 -0.064 0.000 1.246 119 P CA -0.655 62.424 63.100 -0.035 0.000 0.795 119 P CB 0.657 32.338 31.700 -0.033 0.000 1.006 120 V N 1.008 120.900 119.914 -0.037 0.000 2.763 120 V HA 0.035 4.143 4.120 -0.020 0.000 0.306 120 V C 0.061 176.051 176.094 -0.173 0.000 1.059 120 V CA 0.394 62.627 62.300 -0.111 0.000 1.138 120 V CB -0.123 31.657 31.823 -0.072 0.000 0.940 120 V HN 0.441 nan 8.190 nan 0.000 0.489 121 K N 4.049 124.293 120.400 -0.260 0.000 2.259 121 K HA 0.655 4.963 4.320 -0.020 0.000 0.252 121 K C -0.517 175.943 176.600 -0.233 0.000 0.936 121 K CA -0.485 55.666 56.287 -0.226 0.000 0.810 121 K CB 2.058 34.382 32.500 -0.294 0.000 1.143 121 K HN 0.882 nan 8.250 nan 0.000 0.427 122 T N -2.193 112.275 114.554 -0.143 0.000 2.906 122 T HA 0.602 4.940 4.350 -0.020 0.000 0.295 122 T C -0.793 173.861 174.700 -0.077 0.000 1.075 122 T CA -0.836 61.178 62.100 -0.144 0.000 1.005 122 T CB 1.841 70.645 68.868 -0.107 0.000 1.136 122 T HN 0.349 nan 8.240 nan 0.000 0.498 123 S N 0.518 116.164 115.700 -0.091 0.000 2.546 123 S HA 0.552 5.010 4.470 -0.020 0.000 0.272 123 S C -1.533 173.064 174.600 -0.005 0.000 1.140 123 S CA -0.900 57.279 58.200 -0.034 0.000 0.920 123 S CB 0.918 64.090 63.200 -0.047 0.000 1.083 123 S HN 0.735 nan 8.310 nan 0.000 0.476 124 K N 2.189 122.632 120.400 0.071 0.000 2.138 124 K HA 0.755 5.063 4.320 -0.020 0.000 0.263 124 K C -0.658 176.074 176.600 0.220 0.000 0.965 124 K CA -0.773 55.606 56.287 0.154 0.000 0.868 124 K CB 1.799 34.389 32.500 0.150 0.000 1.083 124 K HN 0.618 nan 8.250 nan 0.000 0.443 125 A N 2.759 125.777 122.820 0.329 0.000 2.335 125 A HA 0.354 4.662 4.320 -0.020 0.000 0.304 125 A C -1.609 176.159 177.584 0.307 0.000 1.118 125 A CA -0.704 51.520 52.037 0.311 0.000 0.757 125 A CB 0.523 19.734 19.000 0.352 0.000 1.188 125 A HN 0.716 nan 8.150 nan 0.000 0.460 126 Y N 3.003 123.401 120.300 0.162 0.000 2.350 126 Y HA 0.495 5.051 4.550 0.010 0.000 0.340 126 Y C -0.330 175.642 175.900 0.121 0.000 1.006 126 Y CA -0.598 57.597 58.100 0.157 0.000 1.166 126 Y CB 1.095 39.617 38.460 0.103 0.000 1.168 126 Y HN 0.636 nan 8.280 nan 0.000 0.502 127 L N 7.592 128.701 121.223 -0.190 0.000 2.261 127 L HA 0.360 4.688 4.340 -0.020 0.000 0.289 127 L C -0.126 176.699 176.870 -0.076 0.000 1.059 127 L CA 0.043 54.819 54.840 -0.107 0.000 0.816 127 L CB 0.779 42.731 42.059 -0.180 0.000 1.191 127 L HN 0.709 nan 8.230 nan 0.000 0.431 128 T N 4.308 118.933 114.554 0.118 0.000 2.795 128 T HA 0.645 4.983 4.350 -0.020 0.000 0.282 128 T C -0.673 174.068 174.700 0.068 0.000 0.980 128 T CA -0.558 61.641 62.100 0.163 0.000 1.012 128 T CB 0.935 69.963 68.868 0.267 0.000 0.936 128 T HN 0.359 nan 8.240 nan 0.000 0.457 129 V N 6.096 126.046 119.914 0.060 0.000 2.350 129 V HA 0.447 4.555 4.120 -0.020 0.000 0.285 129 V C -0.520 175.597 176.094 0.037 0.000 1.014 129 V CA -0.970 61.349 62.300 0.031 0.000 0.831 129 V CB 1.008 32.843 31.823 0.020 0.000 1.000 129 V HN 0.758 nan 8.190 nan 0.000 0.433 130 L N 4.284 125.524 121.223 0.027 0.000 2.292 130 L HA 0.651 4.979 4.340 -0.020 0.000 0.284 130 L C 1.045 177.926 176.870 0.018 0.000 1.065 130 L CA 0.480 55.335 54.840 0.025 0.000 0.806 130 L CB 1.196 43.267 42.059 0.021 0.000 1.175 130 L HN 0.744 nan 8.230 nan 0.000 0.431 131 G N 2.855 111.666 108.800 0.018 0.000 2.544 131 G HA2 0.382 4.330 3.960 -0.020 0.000 0.242 131 G HA3 0.382 4.330 3.960 -0.020 0.000 0.242 131 G C -0.385 174.521 174.900 0.010 0.000 1.247 131 G CA -0.519 44.589 45.100 0.014 0.000 0.840 131 G HN 0.400 nan 8.290 nan 0.000 0.578 132 V N 3.928 123.846 119.914 0.008 0.000 2.521 132 V HA 0.129 4.237 4.120 -0.020 0.000 0.286 132 V C -0.590 175.507 176.094 0.006 0.000 1.034 132 V CA -1.100 61.203 62.300 0.006 0.000 1.045 132 V CB 0.420 32.245 31.823 0.004 0.000 0.974 132 V HN 0.796 nan 8.190 nan 0.000 0.480 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.103 63.100 0.005 0.000 0.800 133 P CB 0.000 31.703 31.700 0.005 0.000 0.726