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 3oea_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMVNMVSNP GFEDGLDSWQ DWQQDMSAVP EAAHNGALGL KIGGGKAAGG DATA SEQUENCE GQDIPLKPNT TYILGAWAKF DSKPAGTFDV VVQYHLKDAN NTYVQHILNF DATA SEQUENCE NETDWTYKQL LFTTPDVFGS TPELALWKGD TSKANLYVDD VYLVEV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.391 174.600 -0.348 0.000 1.055 -1 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 -1 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 0 H N 0.823 119.893 119.070 -0.000 0.000 2.895 0 H HA 0.695 5.255 4.556 0.007 0.000 0.373 0 H C -1.029 174.302 175.328 0.004 0.000 1.174 0 H CA -0.470 55.580 56.048 0.003 0.000 1.144 0 H CB 1.625 31.386 29.762 -0.000 0.000 1.793 0 H HN 0.351 nan 8.280 nan 0.000 0.551 1 M N 2.803 122.486 119.600 0.138 0.000 2.088 1 M HA 0.384 4.869 4.480 0.007 0.000 0.346 1 M C -1.342 175.008 176.300 0.085 0.000 1.111 1 M CA -0.903 54.453 55.300 0.092 0.000 1.017 1 M CB 0.508 33.160 32.600 0.088 0.000 1.568 1 M HN 0.338 nan 8.290 nan 0.000 0.445 2 V N 5.526 125.475 119.914 0.057 0.000 2.405 2 V HA 0.193 4.318 4.120 0.007 0.000 0.264 2 V C 0.002 176.117 176.094 0.036 0.000 1.048 2 V CA -0.520 61.801 62.300 0.035 0.000 0.966 2 V CB 0.336 32.177 31.823 0.030 0.000 1.015 2 V HN 0.862 nan 8.190 nan 0.000 0.477 3 N N 5.948 124.637 118.700 -0.019 0.000 2.408 3 N HA 0.343 5.087 4.740 0.007 0.000 0.280 3 N C 0.332 175.809 175.510 -0.054 0.000 1.002 3 N CA -0.655 52.341 53.050 -0.090 0.000 0.907 3 N CB 1.513 39.834 38.487 -0.276 0.000 1.161 3 N HN 0.395 nan 8.380 nan 0.000 0.488 4 M N 1.847 121.437 119.600 -0.017 0.000 2.509 4 M HA 0.181 4.665 4.480 0.007 0.000 0.250 4 M C -0.180 176.066 176.300 -0.089 0.000 1.132 4 M CA 0.175 55.452 55.300 -0.038 0.000 1.080 4 M CB -0.187 32.397 32.600 -0.027 0.000 1.408 4 M HN 0.299 nan 8.290 nan 0.000 0.484 5 V N 1.486 121.344 119.914 -0.093 0.000 2.408 5 V HA 0.147 4.272 4.120 0.007 0.000 0.267 5 V C 0.547 176.536 176.094 -0.176 0.000 1.047 5 V CA -0.424 61.803 62.300 -0.122 0.000 0.937 5 V CB 0.706 32.533 31.823 0.007 0.000 0.999 5 V HN 0.205 nan 8.190 nan 0.000 0.472 6 S N 4.581 120.124 115.700 -0.260 0.000 2.548 6 S HA 0.184 4.658 4.470 0.007 0.000 0.277 6 S C 0.887 175.346 174.600 -0.235 0.000 1.315 6 S CA -0.198 57.857 58.200 -0.241 0.000 1.050 6 S CB 0.022 63.065 63.200 -0.263 0.000 0.918 6 S HN 0.980 nan 8.310 nan 0.000 0.497 7 N N 1.994 120.627 118.700 -0.111 0.000 2.714 7 N HA -0.108 4.636 4.740 0.007 0.000 0.253 7 N C -1.765 173.746 175.510 0.002 0.000 1.024 7 N CA 0.519 53.560 53.050 -0.014 0.000 0.726 7 N CB -0.381 38.143 38.487 0.062 0.000 0.908 7 N HN 0.365 nan 8.380 nan 0.000 0.542 8 P HA 0.029 nan 4.420 nan 0.000 0.223 8 P C 1.145 178.388 177.300 -0.095 0.000 1.151 8 P CA 1.575 64.686 63.100 0.018 0.000 0.787 8 P CB -0.096 31.614 31.700 0.017 0.000 0.788 9 G N -1.805 106.960 108.800 -0.058 0.000 3.277 9 G HA2 0.133 4.097 3.960 0.007 0.000 0.243 9 G HA3 0.133 4.097 3.960 0.007 0.000 0.243 9 G C 0.063 175.032 174.900 0.115 0.000 1.107 9 G CA -0.412 44.721 45.100 0.055 0.000 0.771 9 G HN -0.047 nan 8.290 nan 0.000 0.544 10 F N 0.003 120.036 119.950 0.139 0.000 3.069 10 F HA -0.217 4.314 4.527 0.006 0.000 0.285 10 F C 1.544 177.380 175.800 0.059 0.000 0.827 10 F CA 0.764 58.814 58.000 0.082 0.000 1.108 10 F CB -1.492 37.486 39.000 -0.036 0.000 1.252 10 F HN 0.204 nan 8.300 nan 0.000 0.483 11 E N 0.172 120.457 120.200 0.142 0.000 2.268 11 E HA -0.110 4.244 4.350 0.007 0.000 0.195 11 E C 1.129 177.779 176.600 0.084 0.000 0.995 11 E CA 1.208 57.663 56.400 0.092 0.000 0.836 11 E CB -0.123 29.610 29.700 0.055 0.000 0.763 11 E HN 0.492 nan 8.360 nan 0.000 0.491 12 D N 0.326 120.786 120.400 0.101 0.000 2.587 12 D HA 0.207 4.851 4.640 0.007 0.000 0.233 12 D C 1.075 177.454 176.300 0.130 0.000 1.213 12 D CA 0.497 54.552 54.000 0.092 0.000 0.827 12 D CB 0.274 41.115 40.800 0.068 0.000 1.006 12 D HN 0.112 nan 8.370 nan 0.000 0.490 13 G N 1.177 110.068 108.800 0.152 0.000 2.556 13 G HA2 -0.328 3.637 3.960 0.007 0.000 0.283 13 G HA3 -0.328 3.637 3.960 0.007 0.000 0.283 13 G C 0.645 175.700 174.900 0.258 0.000 1.177 13 G CA -0.039 45.157 45.100 0.159 0.000 0.978 13 G HN 0.373 nan 8.290 nan 0.000 0.554 14 L N 1.613 122.966 121.223 0.218 0.000 2.629 14 L HA 0.235 4.579 4.340 0.007 0.000 0.230 14 L C 0.221 177.287 176.870 0.327 0.000 1.151 14 L CA -0.357 54.663 54.840 0.299 0.000 0.924 14 L CB -0.329 41.837 42.059 0.179 0.000 1.137 14 L HN 0.311 nan 8.230 nan 0.000 0.457 15 D N 0.498 121.042 120.400 0.240 0.000 2.533 15 D HA -0.001 4.644 4.640 0.007 0.000 0.236 15 D C 1.093 177.443 176.300 0.083 0.000 1.137 15 D CA 0.629 54.710 54.000 0.136 0.000 0.867 15 D CB 0.738 41.587 40.800 0.083 0.000 1.170 15 D HN 0.067 nan 8.370 nan 0.000 0.474 16 S N -0.570 115.108 115.700 -0.037 0.000 2.929 16 S HA -0.244 4.230 4.470 0.007 0.000 0.271 16 S C -0.150 174.218 174.600 -0.387 0.000 1.295 16 S CA 0.829 58.883 58.200 -0.243 0.000 1.277 16 S CB -1.657 61.310 63.200 -0.388 0.000 1.557 16 S HN 0.553 nan 8.310 nan 0.000 0.666 17 W N 2.257 123.575 121.300 0.031 0.000 2.417 17 W HA 0.589 5.253 4.660 0.007 0.000 0.315 17 W C 0.178 176.685 176.519 -0.020 0.000 1.045 17 W CA -0.775 56.583 57.345 0.022 0.000 1.221 17 W CB 0.678 30.202 29.460 0.106 0.000 1.309 17 W HN 0.067 nan 8.180 nan 0.000 0.453 18 Q N 1.978 121.863 119.800 0.141 0.000 2.332 18 Q HA 0.065 4.410 4.340 0.007 0.000 0.263 18 Q C -0.389 175.534 176.000 -0.128 0.000 0.979 18 Q CA 0.026 55.855 55.803 0.044 0.000 0.885 18 Q CB 0.909 29.725 28.738 0.131 0.000 1.218 18 Q HN 0.214 nan 8.270 nan 0.000 0.405 19 D N 2.237 122.643 120.400 0.010 0.000 2.493 19 D HA 0.068 4.713 4.640 0.007 0.000 0.235 19 D C -0.265 176.133 176.300 0.163 0.000 1.117 19 D CA -0.396 53.615 54.000 0.017 0.000 0.930 19 D CB 0.270 41.107 40.800 0.063 0.000 1.010 19 D HN 0.564 nan 8.370 nan 0.000 0.514 20 W N 1.828 123.227 121.300 0.165 0.000 2.381 20 W HA -0.048 4.616 4.660 0.007 0.000 0.301 20 W C 1.263 177.866 176.519 0.140 0.000 1.205 20 W CA 0.440 57.880 57.345 0.158 0.000 1.285 20 W CB -0.498 29.084 29.460 0.203 0.000 1.133 20 W HN 0.478 nan 8.180 nan 0.000 0.521 21 Q N -0.645 119.367 119.800 0.353 0.000 2.194 21 Q HA 0.065 4.409 4.340 0.007 0.000 0.214 21 Q C 0.060 176.146 176.000 0.144 0.000 0.838 21 Q CA 0.156 56.102 55.803 0.238 0.000 0.972 21 Q CB 0.081 28.960 28.738 0.236 0.000 1.131 21 Q HN 0.013 nan 8.270 nan 0.000 0.498 22 Q N 0.073 119.948 119.800 0.126 0.000 2.468 22 Q HA -0.223 4.121 4.340 0.007 0.000 0.289 22 Q C -0.503 175.524 176.000 0.046 0.000 1.299 22 Q CA 1.238 57.087 55.803 0.077 0.000 0.838 22 Q CB -1.589 27.193 28.738 0.073 0.000 1.195 22 Q HN 0.282 nan 8.270 nan 0.000 0.456 23 D N -1.218 119.202 120.400 0.034 0.000 2.563 23 D HA 0.276 4.920 4.640 0.007 0.000 0.237 23 D C -0.379 175.897 176.300 -0.041 0.000 1.282 23 D CA 0.049 54.049 54.000 -0.000 0.000 0.816 23 D CB 0.484 41.287 40.800 0.005 0.000 1.066 23 D HN 0.303 nan 8.370 nan 0.000 0.501 24 M N 0.454 120.027 119.600 -0.044 0.000 2.436 24 M HA 0.434 4.918 4.480 0.007 0.000 0.331 24 M C -0.670 175.579 176.300 -0.084 0.000 1.135 24 M CA -0.531 54.711 55.300 -0.097 0.000 0.987 24 M CB 2.236 34.772 32.600 -0.107 0.000 1.687 24 M HN -0.002 nan 8.290 nan 0.000 0.445 25 S N 1.349 116.974 115.700 -0.125 0.000 2.541 25 S HA 0.846 5.321 4.470 0.007 0.000 0.271 25 S C -1.117 173.392 174.600 -0.151 0.000 1.133 25 S CA -1.076 57.065 58.200 -0.099 0.000 0.876 25 S CB 1.827 64.985 63.200 -0.070 0.000 1.105 25 S HN 0.805 nan 8.310 nan 0.000 0.470 26 A N 1.969 124.729 122.820 -0.100 0.000 2.294 26 A HA 0.723 5.047 4.320 0.007 0.000 0.316 26 A C 0.086 177.626 177.584 -0.074 0.000 1.359 26 A CA -0.566 51.411 52.037 -0.100 0.000 0.956 26 A CB -0.510 18.495 19.000 0.009 0.000 1.155 26 A HN 1.842 nan 8.150 nan 0.000 0.544 27 V N 0.680 120.526 119.914 -0.112 0.000 3.007 27 V HA 0.603 4.727 4.120 0.007 0.000 0.311 27 V C -2.593 173.429 176.094 -0.119 0.000 1.120 27 V CA -2.062 60.176 62.300 -0.102 0.000 0.980 27 V CB 1.662 33.418 31.823 -0.112 0.000 1.033 27 V HN 0.421 nan 8.190 nan 0.000 0.429 28 P HA -0.137 nan 4.420 nan 0.000 0.216 28 P C 1.525 178.734 177.300 -0.151 0.000 1.150 28 P CA 1.788 64.827 63.100 -0.102 0.000 0.837 28 P CB 0.286 31.941 31.700 -0.076 0.000 0.786 29 E N 0.023 120.106 120.200 -0.195 0.000 2.147 29 E HA -0.229 4.126 4.350 0.007 0.000 0.199 29 E C 1.458 177.691 176.600 -0.612 0.000 1.005 29 E CA 1.479 57.691 56.400 -0.313 0.000 0.810 29 E CB -0.476 29.054 29.700 -0.284 0.000 0.736 29 E HN 0.147 nan 8.360 nan 0.000 0.460 30 A N -0.004 122.483 122.820 -0.555 0.000 2.345 30 A HA 0.499 4.823 4.320 0.007 0.000 0.225 30 A C 0.700 178.275 177.584 -0.016 0.000 1.243 30 A CA 0.341 52.037 52.037 -0.568 0.000 0.875 30 A CB 0.121 18.887 19.000 -0.390 0.000 0.929 30 A HN 0.289 nan 8.150 nan 0.000 0.502 31 A N -0.581 122.201 122.820 -0.064 0.000 2.409 31 A HA 0.426 4.750 4.320 0.007 0.000 0.267 31 A C 0.602 178.057 177.584 -0.215 0.000 1.127 31 A CA 0.154 52.142 52.037 -0.082 0.000 0.795 31 A CB -0.104 18.826 19.000 -0.117 0.000 1.061 31 A HN 0.607 nan 8.150 nan 0.000 0.502 32 H N 1.724 120.398 119.070 -0.659 0.000 2.553 32 H HA 0.203 4.763 4.556 0.006 0.000 0.276 32 H C 0.159 175.048 175.328 -0.732 0.000 0.979 32 H CA 1.168 56.505 56.048 -1.185 0.000 1.268 32 H CB 0.309 28.922 29.762 -1.915 0.000 1.450 32 H HN 0.661 nan 8.280 nan 0.000 0.527 33 N N -0.273 118.135 118.700 -0.486 0.000 2.331 33 N HA 0.411 5.155 4.740 0.007 0.000 0.280 33 N C -0.184 175.209 175.510 -0.196 0.000 1.155 33 N CA 0.517 53.341 53.050 -0.376 0.000 0.822 33 N CB 1.675 39.967 38.487 -0.326 0.000 1.619 33 N HN 0.585 nan 8.380 nan 0.000 0.476 34 G N 1.304 110.009 108.800 -0.159 0.000 2.569 34 G HA2 -0.071 3.893 3.960 0.007 0.000 0.259 34 G HA3 -0.071 3.893 3.960 0.007 0.000 0.259 34 G C 0.552 175.400 174.900 -0.086 0.000 1.263 34 G CA 0.492 45.538 45.100 -0.090 0.000 0.928 34 G HN 1.173 nan 8.290 nan 0.000 0.572 35 A N -1.079 121.712 122.820 -0.048 0.000 2.095 35 A HA 0.682 5.006 4.320 0.007 0.000 0.212 35 A C 1.038 178.598 177.584 -0.041 0.000 1.162 35 A CA 1.565 53.575 52.037 -0.045 0.000 0.753 35 A CB -0.009 18.976 19.000 -0.026 0.000 0.840 35 A HN 1.047 nan 8.150 nan 0.000 0.468 36 L N -2.217 118.996 121.223 -0.017 0.000 2.415 36 L HA 0.715 5.059 4.340 0.007 0.000 0.256 36 L C 0.099 176.985 176.870 0.026 0.000 1.010 36 L CA -0.706 54.132 54.840 -0.004 0.000 0.826 36 L CB 2.331 44.413 42.059 0.038 0.000 1.405 36 L HN 0.193 nan 8.230 nan 0.000 0.410 37 G N 0.463 109.246 108.800 -0.029 0.000 2.725 37 G HA2 0.612 4.576 3.960 0.007 0.000 0.288 37 G HA3 0.612 4.576 3.960 0.007 0.000 0.288 37 G C -2.171 172.535 174.900 -0.324 0.000 1.399 37 G CA -0.683 44.392 45.100 -0.042 0.000 0.859 37 G HN 0.327 nan 8.290 nan 0.000 0.479 38 L N 0.466 121.241 121.223 -0.747 0.000 2.265 38 L HA 0.578 4.923 4.340 0.007 0.000 0.288 38 L C 0.332 176.905 176.870 -0.496 0.000 1.058 38 L CA -0.558 53.722 54.840 -0.934 0.000 0.809 38 L CB 0.972 41.991 42.059 -1.733 0.000 1.179 38 L HN 0.445 nan 8.230 nan 0.000 0.429 39 K N 6.270 126.468 120.400 -0.337 0.000 2.240 39 K HA 0.482 4.806 4.320 0.007 0.000 0.271 39 K C -1.157 175.308 176.600 -0.226 0.000 1.018 39 K CA -0.469 55.709 56.287 -0.182 0.000 0.874 39 K CB 0.648 33.097 32.500 -0.085 0.000 1.098 39 K HN 0.679 nan 8.250 nan 0.000 0.458 40 I N 4.009 124.418 120.570 -0.268 0.000 2.307 40 I HA 0.212 4.386 4.170 0.007 0.000 0.289 40 I C 0.851 176.867 176.117 -0.168 0.000 1.021 40 I CA -0.840 60.322 61.300 -0.229 0.000 1.224 40 I CB 1.533 39.365 38.000 -0.280 0.000 1.376 40 I HN 0.712 nan 8.210 nan 0.000 0.470 41 G N 4.392 113.129 108.800 -0.104 0.000 2.432 41 G HA2 0.355 4.319 3.960 0.007 0.000 0.239 41 G HA3 0.355 4.319 3.960 0.007 0.000 0.239 41 G C 0.473 175.336 174.900 -0.063 0.000 1.291 41 G CA -0.228 44.831 45.100 -0.068 0.000 0.863 41 G HN 0.751 nan 8.290 nan 0.000 0.560 42 G N -0.775 107.997 108.800 -0.048 0.000 2.616 42 G HA2 0.553 4.517 3.960 0.007 0.000 0.268 42 G HA3 0.553 4.517 3.960 0.007 0.000 0.268 42 G C 1.085 175.967 174.900 -0.030 0.000 1.213 42 G CA 0.222 45.302 45.100 -0.033 0.000 0.926 42 G HN 1.926 nan 8.290 nan 0.000 0.523 43 G N -0.991 107.792 108.800 -0.029 0.000 2.313 43 G HA2 -0.157 3.807 3.960 0.007 0.000 0.215 43 G HA3 -0.157 3.807 3.960 0.007 0.000 0.215 43 G C 0.341 175.229 174.900 -0.020 0.000 1.023 43 G CA 0.774 45.860 45.100 -0.023 0.000 0.626 43 G HN 1.318 nan 8.290 nan 0.000 0.503 44 K N -0.380 120.005 120.400 -0.025 0.000 2.512 44 K HA 0.836 5.161 4.320 0.007 0.000 0.263 44 K C -0.136 176.427 176.600 -0.062 0.000 0.966 44 K CA -0.371 55.904 56.287 -0.019 0.000 0.851 44 K CB 1.835 34.340 32.500 0.009 0.000 1.395 44 K HN 1.179 nan 8.250 nan 0.000 0.440 45 A N 1.023 123.802 122.820 -0.068 0.000 2.524 45 A HA 0.523 4.847 4.320 0.007 0.000 0.250 45 A C -0.248 177.181 177.584 -0.258 0.000 1.078 45 A CA 0.469 52.367 52.037 -0.231 0.000 0.761 45 A CB -0.496 18.455 19.000 -0.081 0.000 1.012 45 A HN 0.951 nan 8.150 nan 0.000 0.500 46 A N 1.715 124.228 122.820 -0.512 0.000 2.612 46 A HA 0.928 5.253 4.320 0.007 0.000 0.293 46 A C -0.069 177.427 177.584 -0.147 0.000 1.075 46 A CA 0.081 52.017 52.037 -0.169 0.000 0.680 46 A CB 1.113 20.091 19.000 -0.037 0.000 1.279 46 A HN 2.454 nan 8.150 nan 0.000 0.411 47 G N -1.276 107.705 108.800 0.301 0.000 2.490 47 G HA2 0.862 4.826 3.960 0.007 0.000 0.308 47 G HA3 0.862 4.826 3.960 0.007 0.000 0.308 47 G C -0.347 174.578 174.900 0.042 0.000 1.286 47 G CA 0.350 45.647 45.100 0.329 0.000 0.825 47 G HN 2.122 nan 8.290 nan 0.000 0.479 48 G N -2.364 106.165 108.800 -0.452 0.000 2.600 48 G HA2 0.944 4.909 3.960 0.007 0.000 0.293 48 G HA3 0.944 4.909 3.960 0.007 0.000 0.293 48 G C -0.457 173.796 174.900 -1.077 0.000 1.408 48 G CA 0.371 44.759 45.100 -1.187 0.000 0.782 48 G HN 1.979 nan 8.290 nan 0.000 0.482 49 G N -1.663 106.769 108.800 -0.613 0.000 2.548 49 G HA2 0.635 4.599 3.960 0.007 0.000 0.301 49 G HA3 0.635 4.599 3.960 0.007 0.000 0.301 49 G C -1.865 173.139 174.900 0.173 0.000 1.349 49 G CA -0.237 44.895 45.100 0.053 0.000 0.792 49 G HN 0.711 nan 8.290 nan 0.000 0.481 50 Q N -0.247 119.617 119.800 0.107 0.000 2.320 50 Q HA 0.352 4.696 4.340 0.007 0.000 0.272 50 Q C -1.772 174.215 176.000 -0.022 0.000 1.023 50 Q CA -0.731 54.998 55.803 -0.123 0.000 0.855 50 Q CB 2.292 30.689 28.738 -0.568 0.000 1.367 50 Q HN 0.521 nan 8.270 nan 0.000 0.406 51 D N 4.047 124.428 120.400 -0.032 0.000 2.264 51 D HA 0.372 5.016 4.640 0.007 0.000 0.250 51 D C -0.332 175.917 176.300 -0.084 0.000 1.113 51 D CA 0.223 54.210 54.000 -0.021 0.000 0.871 51 D CB 1.077 41.875 40.800 -0.004 0.000 1.167 51 D HN 0.436 nan 8.370 nan 0.000 0.447 52 I N 3.562 124.077 120.570 -0.092 0.000 2.418 52 I HA 0.157 4.331 4.170 0.007 0.000 0.287 52 I C -2.177 173.829 176.117 -0.185 0.000 1.008 52 I CA -2.107 59.113 61.300 -0.133 0.000 1.104 52 I CB 2.659 40.587 38.000 -0.121 0.000 1.264 52 I HN -0.010 nan 8.210 nan 0.000 0.438 53 P HA 0.203 nan 4.420 nan 0.000 0.237 53 P C -0.353 176.839 177.300 -0.181 0.000 1.788 53 P CA -0.105 62.888 63.100 -0.178 0.000 1.061 53 P CB -0.141 31.496 31.700 -0.105 0.000 1.967 54 L N 1.702 122.738 121.223 -0.311 0.000 2.461 54 L HA 0.142 4.486 4.340 0.007 0.000 0.272 54 L C 1.257 178.150 176.870 0.039 0.000 1.197 54 L CA -0.074 54.633 54.840 -0.222 0.000 0.836 54 L CB 0.249 42.089 42.059 -0.365 0.000 1.105 54 L HN 0.111 nan 8.230 nan 0.000 0.477 55 K N 3.576 124.156 120.400 0.299 0.000 2.237 55 K HA 0.284 4.608 4.320 0.007 0.000 0.270 55 K C -2.228 174.625 176.600 0.422 0.000 1.015 55 K CA -1.512 54.962 56.287 0.311 0.000 0.949 55 K CB 0.524 33.157 32.500 0.222 0.000 0.976 55 K HN 0.329 nan 8.250 nan 0.000 0.472 56 P HA 0.029 nan 4.420 nan 0.000 0.274 56 P C -1.033 176.300 177.300 0.054 0.000 1.237 56 P CA -0.142 63.017 63.100 0.098 0.000 0.793 56 P CB 0.223 31.930 31.700 0.012 0.000 0.977 57 N N -2.183 116.512 118.700 -0.009 0.000 2.727 57 N HA -0.125 4.619 4.740 0.007 0.000 0.249 57 N C -0.832 174.671 175.510 -0.011 0.000 1.048 57 N CA 0.911 53.956 53.050 -0.008 0.000 0.714 57 N CB -1.542 36.935 38.487 -0.017 0.000 0.959 57 N HN 0.443 nan 8.380 nan 0.000 0.544 58 T N -0.331 114.227 114.554 0.006 0.000 2.893 58 T HA 0.394 4.748 4.350 0.007 0.000 0.293 58 T C 0.106 174.653 174.700 -0.254 0.000 1.027 58 T CA -0.594 61.422 62.100 -0.140 0.000 0.988 58 T CB 1.768 70.530 68.868 -0.177 0.000 1.043 58 T HN -0.056 nan 8.240 nan 0.000 0.461 59 T N 3.375 117.704 114.554 -0.375 0.000 2.780 59 T HA 0.464 4.819 4.350 0.007 0.000 0.294 59 T C -0.989 173.325 174.700 -0.643 0.000 0.949 59 T CA -0.081 61.794 62.100 -0.375 0.000 1.074 59 T CB -0.081 68.647 68.868 -0.233 0.000 0.910 59 T HN 0.379 nan 8.240 nan 0.000 0.501 60 Y N 2.102 122.085 120.300 -0.527 0.000 2.499 60 Y HA 0.545 5.099 4.550 0.007 0.000 0.347 60 Y C -0.054 175.561 175.900 -0.475 0.000 0.987 60 Y CA -1.579 56.188 58.100 -0.555 0.000 1.044 60 Y CB 1.386 39.358 38.460 -0.813 0.000 1.245 60 Y HN 0.390 nan 8.280 nan 0.000 0.461 61 I N 4.590 125.154 120.570 -0.010 0.000 2.382 61 I HA 0.230 4.405 4.170 0.007 0.000 0.286 61 I C -0.817 175.414 176.117 0.191 0.000 1.002 61 I CA -0.815 60.528 61.300 0.072 0.000 1.135 61 I CB 1.104 39.161 38.000 0.094 0.000 1.288 61 I HN 0.403 nan 8.210 nan 0.000 0.448 62 L N 6.489 127.857 121.223 0.241 0.000 2.276 62 L HA 0.829 5.173 4.340 0.007 0.000 0.286 62 L C 0.167 177.157 176.870 0.200 0.000 1.061 62 L CA 0.466 55.474 54.840 0.281 0.000 0.807 62 L CB 1.227 43.490 42.059 0.339 0.000 1.177 62 L HN 0.710 nan 8.230 nan 0.000 0.429 63 G N 3.470 112.416 108.800 0.244 0.000 2.612 63 G HA2 0.868 4.832 3.960 0.007 0.000 0.298 63 G HA3 0.868 4.832 3.960 0.007 0.000 0.298 63 G C -1.919 173.119 174.900 0.230 0.000 1.336 63 G CA -0.158 45.030 45.100 0.146 0.000 0.953 63 G HN 1.015 nan 8.290 nan 0.000 0.482 64 A N 0.081 122.947 122.820 0.077 0.000 2.604 64 A HA 0.735 5.059 4.320 0.007 0.000 0.295 64 A C -2.218 175.450 177.584 0.140 0.000 1.067 64 A CA -0.785 51.400 52.037 0.246 0.000 0.683 64 A CB 0.990 20.159 19.000 0.282 0.000 1.281 64 A HN 0.673 nan 8.150 nan 0.000 0.407 65 W N 0.658 122.093 121.300 0.226 0.000 2.520 65 W HA 0.707 5.370 4.660 0.006 0.000 0.323 65 W C 0.265 176.869 176.519 0.141 0.000 1.062 65 W CA 0.448 57.914 57.345 0.202 0.000 1.215 65 W CB 2.237 31.689 29.460 -0.014 0.000 1.340 65 W HN 1.189 nan 8.180 nan 0.000 0.516 66 A N 3.134 126.063 122.820 0.182 0.000 2.606 66 A HA 0.914 5.238 4.320 0.007 0.000 0.293 66 A C -1.239 176.116 177.584 -0.381 0.000 1.082 66 A CA -1.089 50.766 52.037 -0.302 0.000 0.685 66 A CB 2.010 20.445 19.000 -0.941 0.000 1.284 66 A HN 0.627 nan 8.150 nan 0.000 0.408 67 K N 0.252 120.172 120.400 -0.799 0.000 2.562 67 K HA 0.684 5.008 4.320 0.007 0.000 0.267 67 K C -1.865 174.251 176.600 -0.807 0.000 0.938 67 K CA -0.685 55.211 56.287 -0.652 0.000 0.840 67 K CB 1.094 33.151 32.500 -0.738 0.000 1.390 67 K HN 0.328 nan 8.250 nan 0.000 0.428 68 F N 1.994 121.662 119.950 -0.471 0.000 2.375 68 F HA 0.131 4.661 4.527 0.006 0.000 0.333 68 F C 1.326 176.811 175.800 -0.525 0.000 1.104 68 F CA -0.121 57.582 58.000 -0.495 0.000 1.149 68 F CB 1.165 39.993 39.000 -0.285 0.000 1.190 68 F HN 0.831 nan 8.300 nan 0.000 0.533 69 D N -0.766 119.401 120.400 -0.390 0.000 2.340 69 D HA 0.046 4.690 4.640 0.007 0.000 0.220 69 D C -0.112 176.113 176.300 -0.126 0.000 1.039 69 D CA 0.367 54.182 54.000 -0.309 0.000 0.866 69 D CB -0.087 40.507 40.800 -0.344 0.000 0.913 69 D HN 0.354 nan 8.370 nan 0.000 0.523 70 S N -1.727 113.923 115.700 -0.084 0.000 2.611 70 S HA 0.369 4.843 4.470 0.007 0.000 0.268 70 S C -0.850 173.688 174.600 -0.103 0.000 1.156 70 S CA -1.294 56.862 58.200 -0.073 0.000 0.817 70 S CB 1.500 64.658 63.200 -0.069 0.000 1.122 70 S HN 0.001 nan 8.310 nan 0.000 0.466 71 K N 2.541 122.873 120.400 -0.114 0.000 2.453 71 K HA 0.333 4.657 4.320 0.007 0.000 0.280 71 K C -2.175 174.265 176.600 -0.266 0.000 1.045 71 K CA -0.862 55.329 56.287 -0.160 0.000 1.059 71 K CB 0.061 32.495 32.500 -0.109 0.000 0.901 71 K HN 0.499 nan 8.250 nan 0.000 0.475 72 P HA 0.156 nan 4.420 nan 0.000 0.278 72 P C -0.621 176.477 177.300 -0.337 0.000 1.258 72 P CA -0.474 62.271 63.100 -0.592 0.000 0.811 72 P CB 1.781 32.712 31.700 -1.281 0.000 1.063 73 A N 1.727 124.390 122.820 -0.261 0.000 1.911 73 A HA 0.287 4.611 4.320 0.007 0.000 0.212 73 A C 1.441 178.943 177.584 -0.137 0.000 1.189 73 A CA 1.631 53.574 52.037 -0.158 0.000 0.639 73 A CB -1.094 17.840 19.000 -0.110 0.000 0.839 73 A HN 0.640 nan 8.150 nan 0.000 0.449 74 G N -1.263 107.444 108.800 -0.156 0.000 3.019 74 G HA2 0.491 4.455 3.960 0.007 0.000 0.152 74 G HA3 0.491 4.455 3.960 0.007 0.000 0.152 74 G C 0.042 174.896 174.900 -0.077 0.000 1.320 74 G CA 0.595 45.647 45.100 -0.080 0.000 1.013 74 G HN 0.825 nan 8.290 nan 0.000 0.593 75 T N -3.243 111.345 114.554 0.057 0.000 2.865 75 T HA 0.614 4.969 4.350 0.007 0.000 0.294 75 T C -1.591 173.373 174.700 0.440 0.000 1.119 75 T CA -0.669 61.566 62.100 0.225 0.000 1.007 75 T CB 2.094 71.065 68.868 0.172 0.000 1.225 75 T HN 0.604 nan 8.240 nan 0.000 0.515 76 F N 1.516 121.717 119.950 0.419 0.000 2.444 76 F HA 0.639 5.170 4.527 0.006 0.000 0.342 76 F C -1.360 174.613 175.800 0.288 0.000 1.121 76 F CA -1.115 57.017 58.000 0.220 0.000 0.997 76 F CB 1.172 40.122 39.000 -0.083 0.000 1.130 76 F HN 0.537 nan 8.300 nan 0.000 0.454 77 D N 5.427 125.537 120.400 -0.483 0.000 2.362 77 D HA 0.431 5.075 4.640 0.007 0.000 0.247 77 D C -0.958 175.025 176.300 -0.529 0.000 1.050 77 D CA -0.219 53.594 54.000 -0.312 0.000 0.839 77 D CB 2.579 43.384 40.800 0.008 0.000 1.283 77 D HN 0.271 nan 8.370 nan 0.000 0.477 78 V N 2.049 121.818 119.914 -0.242 0.000 2.384 78 V HA 0.452 4.576 4.120 0.007 0.000 0.287 78 V C -0.040 176.075 176.094 0.036 0.000 1.020 78 V CA -0.635 61.626 62.300 -0.065 0.000 0.850 78 V CB 1.673 33.564 31.823 0.113 0.000 0.987 78 V HN 0.307 nan 8.190 nan 0.000 0.436 79 V N 5.274 125.229 119.914 0.068 0.000 2.709 79 V HA 0.513 4.637 4.120 0.007 0.000 0.308 79 V C -0.416 175.707 176.094 0.048 0.000 1.062 79 V CA -0.726 61.592 62.300 0.031 0.000 0.901 79 V CB 2.286 34.111 31.823 0.004 0.000 1.003 79 V HN 0.541 nan 8.190 nan 0.000 0.425 80 V N 5.381 125.285 119.914 -0.016 0.000 2.398 80 V HA 0.570 4.695 4.120 0.007 0.000 0.286 80 V C -0.193 175.761 176.094 -0.234 0.000 1.026 80 V CA -0.356 61.928 62.300 -0.027 0.000 0.868 80 V CB 1.432 33.261 31.823 0.011 0.000 0.982 80 V HN 1.035 nan 8.190 nan 0.000 0.443 81 Q N 5.302 124.983 119.800 -0.199 0.000 2.359 81 Q HA 0.809 5.153 4.340 0.007 0.000 0.274 81 Q C -1.693 174.148 176.000 -0.266 0.000 1.074 81 Q CA -0.921 54.566 55.803 -0.528 0.000 0.810 81 Q CB 3.005 31.411 28.738 -0.553 0.000 1.342 81 Q HN 0.756 nan 8.270 nan 0.000 0.427 82 Y N -2.712 117.361 120.300 -0.379 0.000 2.702 82 Y HA 0.451 5.006 4.550 0.007 0.000 0.336 82 Y C -1.376 174.465 175.900 -0.099 0.000 1.203 82 Y CA -1.253 56.807 58.100 -0.068 0.000 1.072 82 Y CB 0.880 39.420 38.460 0.134 0.000 1.327 82 Y HN 0.649 nan 8.280 nan 0.000 0.456 83 H N 2.185 121.511 119.070 0.427 0.000 2.481 83 H HA 0.524 5.085 4.556 0.007 0.000 0.339 83 H C -0.355 175.183 175.328 0.349 0.000 1.131 83 H CA -0.514 55.734 56.048 0.334 0.000 1.301 83 H CB 1.878 31.797 29.762 0.261 0.000 1.476 83 H HN 0.562 nan 8.280 nan 0.000 0.529 84 L N 1.538 122.964 121.223 0.339 0.000 2.439 84 L HA 0.175 4.520 4.340 0.007 0.000 0.261 84 L C 0.860 177.837 176.870 0.179 0.000 1.153 84 L CA -0.545 54.432 54.840 0.228 0.000 0.808 84 L CB 0.527 42.672 42.059 0.144 0.000 1.126 84 L HN 0.366 nan 8.230 nan 0.000 0.460 85 K N 1.497 121.963 120.400 0.110 0.000 2.997 85 K HA 0.100 4.425 4.320 0.007 0.000 0.249 85 K C -0.716 175.915 176.600 0.053 0.000 1.284 85 K CA -0.258 56.076 56.287 0.077 0.000 1.245 85 K CB -0.425 32.110 32.500 0.057 0.000 1.670 85 K HN 0.543 nan 8.250 nan 0.000 0.385 86 D N -1.188 119.248 120.400 0.060 0.000 2.592 86 D HA 0.252 4.897 4.640 0.007 0.000 0.259 86 D C 0.908 177.230 176.300 0.037 0.000 1.144 86 D CA -0.574 53.452 54.000 0.043 0.000 1.080 86 D CB 0.484 41.310 40.800 0.044 0.000 1.225 86 D HN -0.033 nan 8.370 nan 0.000 0.619 87 A N -0.151 122.686 122.820 0.028 0.000 1.908 87 A HA -0.201 4.124 4.320 0.007 0.000 0.218 87 A C 1.527 179.125 177.584 0.023 0.000 1.181 87 A CA 1.393 53.442 52.037 0.021 0.000 0.627 87 A CB -0.761 18.248 19.000 0.016 0.000 0.818 87 A HN 0.550 nan 8.150 nan 0.000 0.445 88 N N 0.302 119.021 118.700 0.031 0.000 2.336 88 N HA -0.011 4.733 4.740 0.007 0.000 0.189 88 N C -0.452 175.090 175.510 0.053 0.000 1.113 88 N CA 0.277 53.347 53.050 0.034 0.000 0.858 88 N CB -0.197 38.309 38.487 0.032 0.000 0.970 88 N HN 0.415 nan 8.380 nan 0.000 0.471 89 N N 0.944 119.684 118.700 0.067 0.000 2.714 89 N HA -0.141 4.603 4.740 0.007 0.000 0.253 89 N C -0.885 174.749 175.510 0.205 0.000 1.024 89 N CA 0.764 53.881 53.050 0.112 0.000 0.726 89 N CB -1.795 36.721 38.487 0.047 0.000 0.908 89 N HN 0.138 nan 8.380 nan 0.000 0.542 90 T N 1.207 115.854 114.554 0.155 0.000 2.867 90 T HA -0.062 4.292 4.350 0.007 0.000 0.297 90 T C 0.353 175.145 174.700 0.154 0.000 0.989 90 T CA 0.110 62.285 62.100 0.125 0.000 1.159 90 T CB 0.423 69.324 68.868 0.055 0.000 0.928 90 T HN 0.145 nan 8.240 nan 0.000 0.538 91 Y N 4.801 125.053 120.300 -0.081 0.000 2.425 91 Y HA 0.410 4.964 4.550 0.007 0.000 0.347 91 Y C -0.346 175.346 175.900 -0.347 0.000 0.976 91 Y CA -1.085 56.822 58.100 -0.323 0.000 1.190 91 Y CB 0.260 38.511 38.460 -0.349 0.000 1.136 91 Y HN 0.377 nan 8.280 nan 0.000 0.517 92 V N 6.962 126.422 119.914 -0.756 0.000 2.465 92 V HA 0.334 4.458 4.120 0.007 0.000 0.279 92 V C -0.512 174.859 176.094 -1.204 0.000 1.045 92 V CA -0.554 61.215 62.300 -0.886 0.000 0.938 92 V CB 1.360 32.626 31.823 -0.929 0.000 0.986 92 V HN 0.636 nan 8.190 nan 0.000 0.467 93 Q N 3.753 122.980 119.800 -0.956 0.000 2.292 93 Q HA 0.442 4.786 4.340 0.007 0.000 0.270 93 Q C -1.355 174.210 176.000 -0.724 0.000 1.024 93 Q CA -0.674 54.643 55.803 -0.810 0.000 0.768 93 Q CB 2.215 30.643 28.738 -0.516 0.000 1.250 93 Q HN 0.735 nan 8.270 nan 0.000 0.447 94 H N 3.356 122.170 119.070 -0.426 0.000 2.597 94 H HA 0.429 4.990 4.556 0.007 0.000 0.303 94 H C -0.448 174.767 175.328 -0.189 0.000 1.057 94 H CA -0.209 55.645 56.048 -0.323 0.000 1.261 94 H CB 0.638 30.078 29.762 -0.538 0.000 1.397 94 H HN 0.496 nan 8.280 nan 0.000 0.461 95 I N 4.605 125.154 120.570 -0.036 0.000 2.436 95 I HA 0.212 4.386 4.170 0.007 0.000 0.289 95 I C -0.226 175.865 176.117 -0.043 0.000 1.010 95 I CA -0.533 60.741 61.300 -0.044 0.000 1.098 95 I CB 2.028 39.989 38.000 -0.065 0.000 1.266 95 I HN 0.246 nan 8.210 nan 0.000 0.434 96 L N 6.436 127.633 121.223 -0.044 0.000 2.282 96 L HA 0.476 4.820 4.340 0.007 0.000 0.288 96 L C -0.370 176.406 176.870 -0.157 0.000 1.033 96 L CA -0.590 54.169 54.840 -0.136 0.000 0.807 96 L CB 0.942 42.950 42.059 -0.086 0.000 1.209 96 L HN 0.557 nan 8.230 nan 0.000 0.423 97 N N 3.458 122.004 118.700 -0.257 0.000 2.408 97 N HA 0.513 5.257 4.740 0.007 0.000 0.280 97 N C -1.197 174.148 175.510 -0.274 0.000 1.002 97 N CA -0.243 52.721 53.050 -0.142 0.000 0.907 97 N CB 1.957 40.398 38.487 -0.076 0.000 1.161 97 N HN 0.263 nan 8.380 nan 0.000 0.488 98 F N 1.216 121.223 119.950 0.094 0.000 2.520 98 F HA 0.317 4.849 4.527 0.007 0.000 0.322 98 F C 0.973 176.950 175.800 0.294 0.000 1.103 98 F CA -0.826 57.283 58.000 0.181 0.000 0.926 98 F CB 1.493 40.649 39.000 0.260 0.000 1.154 98 F HN 0.430 nan 8.300 nan 0.000 0.453 99 N N -0.502 118.431 118.700 0.388 0.000 2.142 99 N HA 0.109 4.853 4.740 0.007 0.000 0.233 99 N C -0.717 174.933 175.510 0.234 0.000 1.335 99 N CA -0.292 52.931 53.050 0.289 0.000 0.837 99 N CB -0.095 38.432 38.487 0.067 0.000 1.238 99 N HN 0.379 nan 8.380 nan 0.000 0.501 100 E N 0.022 120.394 120.200 0.286 0.000 2.373 100 E HA 0.296 4.650 4.350 0.007 0.000 0.263 100 E C 0.779 177.462 176.600 0.139 0.000 1.073 100 E CA 0.067 56.572 56.400 0.175 0.000 0.894 100 E CB 1.022 30.829 29.700 0.178 0.000 1.008 100 E HN 0.353 nan 8.360 nan 0.000 0.420 101 T N -2.509 112.081 114.554 0.059 0.000 3.054 101 T HA 0.200 4.554 4.350 0.007 0.000 0.255 101 T C -0.161 174.519 174.700 -0.033 0.000 1.035 101 T CA -0.442 61.656 62.100 -0.004 0.000 0.941 101 T CB 0.128 68.990 68.868 -0.010 0.000 1.026 101 T HN 0.172 nan 8.240 nan 0.000 0.533 102 D N 0.439 120.851 120.400 0.020 0.000 2.342 102 D HA 0.247 4.891 4.640 0.007 0.000 0.243 102 D C -0.805 175.568 176.300 0.122 0.000 1.019 102 D CA -0.688 53.355 54.000 0.073 0.000 0.864 102 D CB 1.180 42.063 40.800 0.139 0.000 1.315 102 D HN 0.312 nan 8.370 nan 0.000 0.468 103 W N 1.167 122.583 121.300 0.193 0.000 2.443 103 W HA 0.066 4.729 4.660 0.005 0.000 0.335 103 W C 0.443 177.147 176.519 0.308 0.000 1.382 103 W CA 0.553 58.043 57.345 0.240 0.000 1.305 103 W CB 0.332 29.958 29.460 0.276 0.000 1.283 103 W HN -0.036 nan 8.180 nan 0.000 0.567 104 T N 4.318 119.220 114.554 0.579 0.000 2.881 104 T HA 0.198 4.552 4.350 0.007 0.000 0.290 104 T C -1.584 173.281 174.700 0.276 0.000 1.000 104 T CA -0.607 61.732 62.100 0.399 0.000 0.978 104 T CB 1.044 70.115 68.868 0.339 0.000 0.997 104 T HN 0.157 nan 8.240 nan 0.000 0.443 105 Y N 2.895 123.000 120.300 -0.326 0.000 2.330 105 Y HA 0.633 5.186 4.550 0.006 0.000 0.336 105 Y C -0.223 175.510 175.900 -0.278 0.000 1.036 105 Y CA -0.594 57.048 58.100 -0.764 0.000 1.125 105 Y CB 0.754 38.201 38.460 -1.689 0.000 1.194 105 Y HN 0.473 nan 8.280 nan 0.000 0.469 106 K N 5.354 125.229 120.400 -0.875 0.000 2.435 106 K HA 0.447 4.771 4.320 0.007 0.000 0.251 106 K C -1.524 174.565 176.600 -0.852 0.000 0.954 106 K CA -1.111 54.741 56.287 -0.725 0.000 0.820 106 K CB 2.735 34.860 32.500 -0.624 0.000 1.292 106 K HN 0.769 nan 8.250 nan 0.000 0.436 107 Q N 1.092 120.598 119.800 -0.489 0.000 2.462 107 Q HA 0.710 5.054 4.340 0.007 0.000 0.285 107 Q C -1.603 174.349 176.000 -0.080 0.000 1.035 107 Q CA -1.264 54.393 55.803 -0.244 0.000 0.799 107 Q CB 1.704 30.370 28.738 -0.120 0.000 1.452 107 Q HN 0.417 nan 8.270 nan 0.000 0.404 108 L N -0.884 120.353 121.223 0.024 0.000 2.506 108 L HA 0.769 5.113 4.340 0.007 0.000 0.257 108 L C -1.980 174.970 176.870 0.133 0.000 0.964 108 L CA -1.012 53.872 54.840 0.073 0.000 0.836 108 L CB 1.761 43.871 42.059 0.084 0.000 1.384 108 L HN 0.700 nan 8.230 nan 0.000 0.410 109 L N 3.378 124.664 121.223 0.105 0.000 2.317 109 L HA 0.908 5.252 4.340 0.007 0.000 0.281 109 L C -0.959 175.985 176.870 0.123 0.000 1.024 109 L CA -0.355 54.521 54.840 0.060 0.000 0.810 109 L CB 1.153 43.222 42.059 0.016 0.000 1.240 109 L HN 0.789 nan 8.230 nan 0.000 0.427 110 F N 0.426 120.332 119.950 -0.072 0.000 2.643 110 F HA 0.847 5.378 4.527 0.007 0.000 0.314 110 F C -0.869 174.921 175.800 -0.016 0.000 1.096 110 F CA -0.700 57.212 58.000 -0.148 0.000 0.953 110 F CB 1.569 40.177 39.000 -0.653 0.000 1.345 110 F HN 0.362 nan 8.300 nan 0.000 0.468 111 T N 0.935 115.603 114.554 0.191 0.000 2.812 111 T HA 0.469 4.823 4.350 0.007 0.000 0.282 111 T C -0.285 174.605 174.700 0.316 0.000 0.990 111 T CA -0.676 61.506 62.100 0.137 0.000 0.960 111 T CB 1.231 70.141 68.868 0.069 0.000 0.948 111 T HN 0.915 nan 8.240 nan 0.000 0.438 112 T N 2.659 117.402 114.554 0.316 0.000 2.898 112 T HA 0.409 4.763 4.350 0.007 0.000 0.301 112 T C -2.232 172.476 174.700 0.014 0.000 1.049 112 T CA -1.412 60.848 62.100 0.267 0.000 1.095 112 T CB 0.303 69.367 68.868 0.326 0.000 0.976 112 T HN 0.268 nan 8.240 nan 0.000 0.539 113 P HA 0.193 nan 4.420 nan 0.000 0.277 113 P C 0.289 177.414 177.300 -0.291 0.000 1.276 113 P CA -0.270 62.711 63.100 -0.200 0.000 0.788 113 P CB 0.603 32.175 31.700 -0.212 0.000 1.114 114 D N -1.366 118.925 120.400 -0.181 0.000 2.183 114 D HA -0.037 4.607 4.640 0.007 0.000 0.203 114 D C 0.419 176.612 176.300 -0.178 0.000 0.969 114 D CA 1.072 54.989 54.000 -0.139 0.000 0.842 114 D CB -0.497 40.263 40.800 -0.067 0.000 0.957 114 D HN 0.092 nan 8.370 nan 0.000 0.484 115 V N -0.063 119.708 119.914 -0.238 0.000 2.808 115 V HA 0.342 4.466 4.120 0.007 0.000 0.308 115 V C -1.065 174.871 176.094 -0.263 0.000 1.099 115 V CA -1.009 61.190 62.300 -0.169 0.000 0.920 115 V CB 2.076 33.876 31.823 -0.038 0.000 1.014 115 V HN -0.107 nan 8.190 nan 0.000 0.425 116 F N 1.615 121.574 119.950 0.016 0.000 2.404 116 F HA 0.592 5.123 4.527 0.007 0.000 0.339 116 F C 1.428 177.278 175.800 0.083 0.000 1.105 116 F CA 0.025 58.045 58.000 0.033 0.000 1.087 116 F CB 1.732 40.715 39.000 -0.027 0.000 1.143 116 F HN 0.607 nan 8.300 nan 0.000 0.491 117 G N 0.575 109.575 108.800 0.333 0.000 2.603 117 G HA2 0.190 4.154 3.960 0.007 0.000 0.214 117 G HA3 0.190 4.154 3.960 0.007 0.000 0.214 117 G C 0.005 175.047 174.900 0.237 0.000 1.140 117 G CA 0.636 45.884 45.100 0.246 0.000 0.800 117 G HN 0.616 nan 8.290 nan 0.000 0.533 118 S N -1.522 114.379 115.700 0.336 0.000 2.607 118 S HA 0.512 4.986 4.470 0.007 0.000 0.273 118 S C -0.768 173.945 174.600 0.189 0.000 1.148 118 S CA -0.616 57.740 58.200 0.260 0.000 0.833 118 S CB 1.445 64.869 63.200 0.374 0.000 1.130 118 S HN -0.049 nan 8.310 nan 0.000 0.470 119 T N 3.731 118.335 114.554 0.083 0.000 2.853 119 T HA 0.351 4.706 4.350 0.007 0.000 0.298 119 T C -2.476 172.217 174.700 -0.011 0.000 0.978 119 T CA -0.178 61.897 62.100 -0.042 0.000 1.152 119 T CB -0.110 68.739 68.868 -0.031 0.000 0.914 119 T HN 0.444 nan 8.240 nan 0.000 0.539 120 P HA 0.134 nan 4.420 nan 0.000 0.266 120 P C -0.276 177.047 177.300 0.038 0.000 1.195 120 P CA -0.028 63.073 63.100 0.001 0.000 0.768 120 P CB 0.507 32.107 31.700 -0.166 0.000 0.838 121 E N 2.302 122.567 120.200 0.107 0.000 2.210 121 E HA 0.416 4.770 4.350 0.007 0.000 0.266 121 E C -1.477 175.209 176.600 0.142 0.000 0.883 121 E CA -0.988 55.491 56.400 0.131 0.000 0.761 121 E CB 0.903 30.712 29.700 0.181 0.000 1.156 121 E HN 0.193 nan 8.360 nan 0.000 0.412 122 L N 4.145 125.464 121.223 0.161 0.000 2.257 122 L HA 0.613 4.957 4.340 0.007 0.000 0.290 122 L C -1.102 175.952 176.870 0.307 0.000 1.044 122 L CA -0.107 54.859 54.840 0.209 0.000 0.810 122 L CB 0.878 43.059 42.059 0.203 0.000 1.193 122 L HN 0.573 nan 8.230 nan 0.000 0.425 123 A N 6.366 129.366 122.820 0.299 0.000 2.330 123 A HA 0.738 5.062 4.320 0.007 0.000 0.327 123 A C -0.999 176.759 177.584 0.290 0.000 1.155 123 A CA -0.590 51.675 52.037 0.380 0.000 0.803 123 A CB 0.699 19.965 19.000 0.445 0.000 1.208 123 A HN 0.723 nan 8.150 nan 0.000 0.477 124 L N 3.057 124.445 121.223 0.275 0.000 2.301 124 L HA 0.355 4.699 4.340 0.007 0.000 0.278 124 L C -0.797 176.330 176.870 0.428 0.000 1.022 124 L CA -0.152 54.846 54.840 0.263 0.000 0.854 124 L CB 0.845 43.073 42.059 0.281 0.000 1.226 124 L HN 0.812 nan 8.230 nan 0.000 0.429 125 W N 5.600 126.949 121.300 0.081 0.000 2.393 125 W HA 0.285 4.949 4.660 0.007 0.000 0.315 125 W C -0.728 175.948 176.519 0.261 0.000 1.009 125 W CA -0.863 56.607 57.345 0.207 0.000 1.313 125 W CB 1.639 31.213 29.460 0.190 0.000 1.269 125 W HN 0.464 nan 8.180 nan 0.000 0.420 126 K N 4.160 124.435 120.400 -0.208 0.000 2.184 126 K HA 0.226 4.550 4.320 0.007 0.000 0.259 126 K C 1.086 177.330 176.600 -0.593 0.000 1.119 126 K CA 0.004 56.211 56.287 -0.134 0.000 0.991 126 K CB 0.394 32.866 32.500 -0.047 0.000 1.522 126 K HN 0.762 nan 8.250 nan 0.000 0.405 127 G N 2.538 111.014 108.800 -0.540 0.000 2.534 127 G HA2 -0.194 3.770 3.960 0.007 0.000 0.217 127 G HA3 -0.194 3.770 3.960 0.007 0.000 0.217 127 G C 0.426 175.254 174.900 -0.119 0.000 1.128 127 G CA 0.026 44.909 45.100 -0.361 0.000 0.784 127 G HN 0.688 nan 8.290 nan 0.000 0.542 128 D N 0.148 120.516 120.400 -0.054 0.000 2.472 128 D HA 0.191 4.835 4.640 0.007 0.000 0.237 128 D C 1.390 177.652 176.300 -0.064 0.000 1.141 128 D CA 1.048 55.014 54.000 -0.055 0.000 0.875 128 D CB 0.808 41.557 40.800 -0.085 0.000 1.192 128 D HN 0.074 nan 8.370 nan 0.000 0.450 129 T N -0.547 113.971 114.554 -0.061 0.000 3.200 129 T HA 0.231 4.585 4.350 0.007 0.000 0.284 129 T C 0.612 175.281 174.700 -0.052 0.000 1.009 129 T CA -0.076 61.996 62.100 -0.047 0.000 0.907 129 T CB -0.444 68.410 68.868 -0.024 0.000 1.120 129 T HN 0.315 nan 8.240 nan 0.000 0.534 130 S N 1.337 116.990 115.700 -0.079 0.000 2.633 130 S HA 0.333 4.807 4.470 0.007 0.000 0.257 130 S C 1.070 175.633 174.600 -0.062 0.000 1.265 130 S CA -0.743 57.408 58.200 -0.082 0.000 0.980 130 S CB 0.747 63.871 63.200 -0.126 0.000 1.017 130 S HN 0.333 nan 8.310 nan 0.000 0.577 131 K N 0.382 120.748 120.400 -0.057 0.000 2.486 131 K HA 0.171 4.495 4.320 0.007 0.000 0.194 131 K C 0.739 177.314 176.600 -0.041 0.000 1.033 131 K CA 0.448 56.709 56.287 -0.042 0.000 1.004 131 K CB -0.482 31.996 32.500 -0.037 0.000 0.798 131 K HN 0.685 nan 8.250 nan 0.000 0.495 132 A N 2.179 124.970 122.820 -0.049 0.000 2.548 132 A HA 0.018 4.343 4.320 0.007 0.000 0.247 132 A C -0.434 177.170 177.584 0.033 0.000 1.067 132 A CA -0.060 51.969 52.037 -0.014 0.000 0.757 132 A CB -0.225 18.751 19.000 -0.040 0.000 0.996 132 A HN 0.326 nan 8.150 nan 0.000 0.504 133 N N 0.947 119.608 118.700 -0.064 0.000 2.530 133 N HA 0.433 5.178 4.740 0.007 0.000 0.277 133 N C -0.544 174.729 175.510 -0.395 0.000 1.168 133 N CA -0.517 52.433 53.050 -0.168 0.000 0.979 133 N CB 1.082 39.482 38.487 -0.144 0.000 1.141 133 N HN 0.598 nan 8.380 nan 0.000 0.459 134 L N 3.052 123.962 121.223 -0.521 0.000 2.322 134 L HA 0.466 4.810 4.340 0.007 0.000 0.281 134 L C -1.536 174.913 176.870 -0.702 0.000 1.014 134 L CA -0.556 53.714 54.840 -0.951 0.000 0.815 134 L CB 0.473 41.844 42.059 -1.146 0.000 1.247 134 L HN 0.572 nan 8.230 nan 0.000 0.421 135 Y N 4.063 123.906 120.300 -0.761 0.000 2.360 135 Y HA 0.634 5.188 4.550 0.007 0.000 0.337 135 Y C 0.160 175.695 175.900 -0.609 0.000 1.039 135 Y CA -1.248 56.499 58.100 -0.588 0.000 1.109 135 Y CB 1.765 39.935 38.460 -0.483 0.000 1.201 135 Y HN 0.334 nan 8.280 nan 0.000 0.458 136 V N 3.348 123.133 119.914 -0.216 0.000 2.841 136 V HA 0.722 4.846 4.120 0.007 0.000 0.310 136 V C -1.680 174.531 176.094 0.195 0.000 1.090 136 V CA -0.284 61.972 62.300 -0.072 0.000 0.930 136 V CB 2.249 33.872 31.823 -0.333 0.000 1.014 136 V HN 0.863 nan 8.190 nan 0.000 0.425 137 D N 2.671 123.323 120.400 0.419 0.000 2.609 137 D HA 0.365 5.009 4.640 0.007 0.000 0.239 137 D C -1.090 175.471 176.300 0.435 0.000 1.229 137 D CA 0.119 54.379 54.000 0.433 0.000 0.808 137 D CB 2.176 43.084 40.800 0.181 0.000 1.448 137 D HN 0.686 nan 8.370 nan 0.000 0.433 138 D N 0.614 121.238 120.400 0.373 0.000 2.803 138 D HA -0.114 4.530 4.640 0.007 0.000 0.233 138 D C -0.452 176.161 176.300 0.522 0.000 1.182 138 D CA 0.531 54.773 54.000 0.402 0.000 0.726 138 D CB -0.901 40.034 40.800 0.225 0.000 0.987 138 D HN 0.072 nan 8.370 nan 0.000 0.412 139 V N 1.943 122.157 119.914 0.501 0.000 2.387 139 V HA 0.115 4.240 4.120 0.007 0.000 0.260 139 V C 0.303 176.759 176.094 0.603 0.000 1.054 139 V CA -0.126 62.474 62.300 0.500 0.000 0.967 139 V CB 0.080 32.164 31.823 0.436 0.000 1.036 139 V HN 0.095 nan 8.190 nan 0.000 0.481 140 Y N 4.738 125.201 120.300 0.272 0.000 2.409 140 Y HA 0.716 5.271 4.550 0.008 0.000 0.339 140 Y C -0.184 175.845 175.900 0.215 0.000 1.033 140 Y CA -1.748 56.488 58.100 0.226 0.000 1.094 140 Y CB 1.960 40.562 38.460 0.236 0.000 1.210 140 Y HN 0.471 nan 8.280 nan 0.000 0.456 141 L N 4.901 126.279 121.223 0.259 0.000 2.485 141 L HA 0.565 4.909 4.340 0.007 0.000 0.260 141 L C -1.305 175.697 176.870 0.219 0.000 0.998 141 L CA -0.752 54.227 54.840 0.232 0.000 0.883 141 L CB 0.919 43.078 42.059 0.167 0.000 1.196 141 L HN 0.339 nan 8.230 nan 0.000 0.443 142 V N 1.202 121.265 119.914 0.248 0.000 2.483 142 V HA 0.625 4.750 4.120 0.007 0.000 0.295 142 V C 0.006 176.193 176.094 0.155 0.000 1.035 142 V CA -0.684 61.733 62.300 0.195 0.000 0.896 142 V CB 1.669 33.595 31.823 0.171 0.000 0.986 142 V HN 0.813 nan 8.190 nan 0.000 0.447 143 E N 3.236 123.471 120.200 0.058 0.000 2.259 143 E HA 0.554 4.908 4.350 0.007 0.000 0.281 143 E C -0.394 176.102 176.600 -0.172 0.000 1.037 143 E CA -0.513 55.732 56.400 -0.258 0.000 0.854 143 E CB 1.634 31.205 29.700 -0.216 0.000 1.051 143 E HN 0.969 nan 8.360 nan 0.000 0.409 144 V N 0.000 119.773 119.914 -0.234 0.000 2.409 144 V HA 0.000 4.124 4.120 0.007 0.000 0.244 144 V CA 0.000 62.218 62.300 -0.136 0.000 1.235 144 V CB 0.000 31.772 31.823 -0.084 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556