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 2bsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSQGSYS XXXXXXXLPF VYDTGYNIGY QNANVWHISG DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTN YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGNYVSTQGL SVHVRPVILX XXXXXXYSVQ KTSIGSIRMR DATA SEQUENCE PYNGSSAGSV QTTVNFSLNP FTLNDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.374 177.584 -0.350 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 V N 1.184 120.883 119.914 -0.359 0.000 3.012 2 V HA 0.943 5.077 4.120 0.023 0.000 0.307 2 V C -0.762 175.274 176.094 -0.096 0.000 1.166 2 V CA 0.479 62.526 62.300 -0.422 0.000 0.974 2 V CB 2.373 33.633 31.823 -0.938 0.000 1.040 2 V HN 2.361 nan 8.190 nan 0.000 0.428 3 S N 4.946 120.683 115.700 0.061 0.000 2.550 3 S HA 0.683 5.167 4.470 0.023 0.000 0.270 3 S C -1.224 173.550 174.600 0.290 0.000 1.145 3 S CA -0.569 57.715 58.200 0.139 0.000 0.852 3 S CB 1.631 64.843 63.200 0.020 0.000 1.119 3 S HN 1.290 nan 8.310 nan 0.000 0.465 4 F N 2.826 122.845 119.950 0.116 0.000 2.410 4 F HA 0.638 5.178 4.527 0.022 0.000 0.348 4 F C 0.621 176.377 175.800 -0.072 0.000 1.106 4 F CA -1.040 56.956 58.000 -0.006 0.000 1.163 4 F CB 0.804 39.795 39.000 -0.014 0.000 1.129 4 F HN 0.681 nan 8.300 nan 0.000 0.516 5 I N 2.822 122.843 120.570 -0.915 0.000 4.160 5 I HA 0.536 4.720 4.170 0.023 0.000 0.325 5 I C 0.513 176.149 176.117 -0.802 0.000 1.455 5 I CA -0.246 60.670 61.300 -0.639 0.000 1.142 5 I CB 0.050 37.919 38.000 -0.219 0.000 1.262 5 I HN 0.569 nan 8.210 nan 0.000 0.483 6 G N 0.640 108.533 108.800 -1.511 0.000 2.795 6 G HA2 0.550 4.524 3.960 0.023 0.000 0.267 6 G HA3 0.550 4.524 3.960 0.023 0.000 0.267 6 G C -1.046 173.586 174.900 -0.448 0.000 1.362 6 G CA -0.527 44.082 45.100 -0.819 0.000 1.048 6 G HN 0.096 nan 8.290 nan 0.000 0.547 7 S N -1.885 113.768 115.700 -0.078 0.000 2.489 7 S HA 0.439 4.922 4.470 0.023 0.000 0.291 7 S C 1.396 176.062 174.600 0.110 0.000 1.151 7 S CA -0.290 57.939 58.200 0.049 0.000 1.082 7 S CB 1.253 64.446 63.200 -0.010 0.000 1.019 7 S HN 0.460 nan 8.310 nan 0.000 0.492 8 T N 3.100 117.706 114.554 0.088 0.000 2.701 8 T HA 0.025 4.388 4.350 0.023 0.000 0.263 8 T C 0.277 174.880 174.700 -0.162 0.000 1.040 8 T CA 1.160 63.232 62.100 -0.046 0.000 1.147 8 T CB -0.125 68.701 68.868 -0.069 0.000 0.865 8 T HN 0.551 nan 8.240 nan 0.000 0.426 9 E N 2.298 122.411 120.200 -0.146 0.000 2.191 9 E HA 0.393 4.757 4.350 0.023 0.000 0.278 9 E C -0.555 175.892 176.600 -0.256 0.000 0.972 9 E CA -0.307 55.976 56.400 -0.194 0.000 0.804 9 E CB 0.926 30.558 29.700 -0.114 0.000 1.110 9 E HN 0.303 nan 8.360 nan 0.000 0.394 10 N N 2.292 120.775 118.700 -0.361 0.000 2.371 10 N HA 0.202 4.955 4.740 0.023 0.000 0.291 10 N C -1.198 174.179 175.510 -0.221 0.000 1.053 10 N CA -0.541 52.236 53.050 -0.454 0.000 0.870 10 N CB 2.028 39.980 38.487 -0.892 0.000 1.503 10 N HN 0.282 nan 8.380 nan 0.000 0.485 11 D N 1.129 121.451 120.400 -0.130 0.000 2.304 11 D HA 0.214 4.868 4.640 0.023 0.000 0.250 11 D C -0.044 176.333 176.300 0.127 0.000 1.107 11 D CA 0.040 54.057 54.000 0.029 0.000 0.885 11 D CB 2.215 43.051 40.800 0.060 0.000 1.192 11 D HN 0.063 nan 8.370 nan 0.000 0.436 12 V N 1.518 121.543 119.914 0.185 0.000 2.370 12 V HA 0.637 4.771 4.120 0.023 0.000 0.283 12 V C 0.665 176.896 176.094 0.228 0.000 1.023 12 V CA -0.338 62.110 62.300 0.245 0.000 0.857 12 V CB 0.828 32.783 31.823 0.220 0.000 0.985 12 V HN 0.865 nan 8.190 nan 0.000 0.443 13 G N 6.513 115.456 108.800 0.238 0.000 2.716 13 G HA2 -0.080 3.894 3.960 0.023 0.000 0.686 13 G HA3 -0.080 3.894 3.960 0.023 0.000 0.686 13 G C -2.687 172.335 174.900 0.203 0.000 1.337 13 G CA -0.743 44.482 45.100 0.209 0.000 0.829 13 G HN 0.677 nan 8.290 nan 0.000 0.599 14 P HA 0.395 nan 4.420 nan 0.000 0.276 14 P C 0.572 177.964 177.300 0.153 0.000 1.230 14 P CA 0.188 63.379 63.100 0.151 0.000 0.776 14 P CB 1.582 33.357 31.700 0.124 0.000 0.888 15 S N 2.182 117.955 115.700 0.122 0.000 2.572 15 S HA 0.285 4.769 4.470 0.023 0.000 0.267 15 S C 1.451 176.105 174.600 0.091 0.000 1.361 15 S CA 1.330 59.596 58.200 0.110 0.000 1.009 15 S CB -0.333 62.915 63.200 0.079 0.000 0.888 15 S HN 0.836 nan 8.310 nan 0.000 0.553 16 Q N 0.877 120.728 119.800 0.085 0.000 1.907 16 Q HA -0.237 4.116 4.340 0.023 0.000 0.186 16 Q C 1.989 178.020 176.000 0.051 0.000 2.907 16 Q CA 2.276 58.113 55.803 0.056 0.000 0.280 16 Q CB -2.934 25.819 28.738 0.025 0.000 0.444 16 Q HN 2.830 nan 8.270 nan 0.000 0.393 17 G N 0.388 109.181 108.800 -0.011 0.000 3.074 17 G HA2 0.239 4.213 3.960 0.023 0.000 0.339 17 G HA3 0.239 4.213 3.960 0.023 0.000 0.339 17 G C 0.216 174.922 174.900 -0.323 0.000 0.185 17 G CA 1.324 46.316 45.100 -0.181 0.000 1.253 17 G HN 2.145 nan 8.290 nan 0.000 0.552 18 S N 1.337 116.710 115.700 -0.544 0.000 2.526 18 S HA 0.825 5.309 4.470 0.023 0.000 0.293 18 S C -0.938 173.277 174.600 -0.642 0.000 1.092 18 S CA -0.768 57.194 58.200 -0.398 0.000 0.980 18 S CB 0.983 64.096 63.200 -0.147 0.000 1.048 18 S HN 0.662 nan 8.310 nan 0.000 0.483 19 Y N 1.193 121.561 120.300 0.114 0.000 2.477 19 Y HA 0.625 5.189 4.550 0.024 0.000 0.347 19 Y C 0.498 176.602 175.900 0.340 0.000 0.981 19 Y CA -0.693 57.507 58.100 0.166 0.000 1.033 19 Y CB 2.250 40.765 38.460 0.092 0.000 1.245 19 Y HN 0.604 nan 8.280 nan 0.000 0.455 29 P HA 0.553 nan 4.420 nan 0.000 0.275 29 P C -0.886 176.432 177.300 0.029 0.000 1.227 29 P CA -0.105 63.005 63.100 0.017 0.000 0.781 29 P CB 0.397 32.099 31.700 0.004 0.000 0.906 30 F N 1.203 121.182 119.950 0.049 0.000 2.404 30 F HA 0.469 5.010 4.527 0.023 0.000 0.339 30 F C -0.001 175.858 175.800 0.099 0.000 1.105 30 F CA -1.116 56.921 58.000 0.061 0.000 1.087 30 F CB 1.397 40.441 39.000 0.073 0.000 1.143 30 F HN 0.267 nan 8.300 nan 0.000 0.491 31 V N 4.163 124.121 119.914 0.074 0.000 2.311 31 V HA 0.194 4.328 4.120 0.023 0.000 0.275 31 V C -0.682 175.474 176.094 0.104 0.000 1.022 31 V CA -1.083 61.280 62.300 0.105 0.000 0.830 31 V CB 0.285 32.156 31.823 0.079 0.000 1.012 31 V HN 0.763 nan 8.190 nan 0.000 0.452 32 Y N 3.202 123.482 120.300 -0.033 0.000 2.754 32 Y HA 0.028 4.591 4.550 0.022 0.000 0.349 32 Y C 1.126 176.969 175.900 -0.096 0.000 1.179 32 Y CA 0.079 58.142 58.100 -0.062 0.000 1.538 32 Y CB 0.106 38.507 38.460 -0.099 0.000 1.200 32 Y HN 0.615 nan 8.280 nan 0.000 0.522 33 D N 3.441 123.826 120.400 -0.025 0.000 2.402 33 D HA 0.000 4.654 4.640 0.023 0.000 0.235 33 D C 0.474 176.706 176.300 -0.113 0.000 1.226 33 D CA 0.093 54.050 54.000 -0.072 0.000 0.918 33 D CB 0.673 41.416 40.800 -0.096 0.000 1.043 33 D HN 0.678 nan 8.370 nan 0.000 0.506 34 T N 0.668 115.129 114.554 -0.155 0.000 3.145 34 T HA 0.399 4.763 4.350 0.023 0.000 0.255 34 T C 1.242 175.784 174.700 -0.264 0.000 1.039 34 T CA 0.129 62.106 62.100 -0.206 0.000 0.928 34 T CB 0.423 69.074 68.868 -0.362 0.000 1.029 34 T HN 0.526 nan 8.240 nan 0.000 0.554 35 G N 2.210 110.801 108.800 -0.348 0.000 2.611 35 G HA2 -0.336 3.638 3.960 0.023 0.000 0.301 35 G HA3 -0.336 3.638 3.960 0.023 0.000 0.301 35 G C 0.092 174.570 174.900 -0.703 0.000 1.233 35 G CA 0.583 45.307 45.100 -0.626 0.000 0.993 35 G HN 0.486 nan 8.290 nan 0.000 0.553 36 Y N 2.060 122.004 120.300 -0.593 0.000 2.555 36 Y HA 0.293 4.856 4.550 0.022 0.000 0.259 36 Y C 2.390 177.934 175.900 -0.592 0.000 1.179 36 Y CA -0.028 57.528 58.100 -0.906 0.000 1.230 36 Y CB -0.163 37.434 38.460 -1.438 0.000 1.146 36 Y HN 0.342 nan 8.280 nan 0.000 0.526 37 N N 0.989 119.550 118.700 -0.232 0.000 2.104 37 N HA -0.101 4.653 4.740 0.023 0.000 0.190 37 N C 0.567 176.066 175.510 -0.019 0.000 1.024 37 N CA 1.204 54.195 53.050 -0.099 0.000 0.853 37 N CB -0.007 38.455 38.487 -0.042 0.000 1.008 37 N HN 0.326 nan 8.380 nan 0.000 0.424 38 I N 1.422 121.961 120.570 -0.052 0.000 2.204 38 I HA 0.234 4.418 4.170 0.023 0.000 0.291 38 I C 0.836 177.023 176.117 0.118 0.000 1.153 38 I CA -0.486 60.819 61.300 0.008 0.000 1.546 38 I CB 0.038 37.943 38.000 -0.159 0.000 1.490 38 I HN -0.031 nan 8.210 nan 0.000 0.697 39 G N 2.998 111.908 108.800 0.182 0.000 2.782 39 G HA2 0.506 4.480 3.960 0.023 0.000 0.304 39 G HA3 0.506 4.480 3.960 0.023 0.000 0.304 39 G C -2.274 172.863 174.900 0.395 0.000 1.315 39 G CA -0.401 44.886 45.100 0.311 0.000 0.791 39 G HN 0.125 nan 8.290 nan 0.000 0.519 40 Y N 0.113 120.580 120.300 0.278 0.000 2.470 40 Y HA 0.721 5.285 4.550 0.024 0.000 0.341 40 Y C -0.797 175.168 175.900 0.108 0.000 1.021 40 Y CA -0.797 57.430 58.100 0.211 0.000 1.025 40 Y CB 2.336 40.938 38.460 0.237 0.000 1.266 40 Y HN 0.681 nan 8.280 nan 0.000 0.448 41 Q N 5.465 124.812 119.800 -0.754 0.000 2.284 41 Q HA 0.427 4.781 4.340 0.023 0.000 0.269 41 Q C -2.280 173.275 176.000 -0.741 0.000 1.026 41 Q CA -0.743 54.635 55.803 -0.707 0.000 0.831 41 Q CB 1.740 30.073 28.738 -0.675 0.000 1.322 41 Q HN 0.739 nan 8.270 nan 0.000 0.419 42 N N 2.279 120.677 118.700 -0.504 0.000 2.542 42 N HA 0.351 5.105 4.740 0.023 0.000 0.288 42 N C -1.004 174.416 175.510 -0.152 0.000 1.115 42 N CA 0.211 53.087 53.050 -0.289 0.000 0.924 42 N CB 2.014 40.400 38.487 -0.168 0.000 1.526 42 N HN 0.661 nan 8.380 nan 0.000 0.515 43 A N 2.762 125.503 122.820 -0.131 0.000 2.208 43 A HA 0.151 4.485 4.320 0.023 0.000 0.209 43 A C 0.008 177.579 177.584 -0.022 0.000 1.161 43 A CA 0.372 52.358 52.037 -0.085 0.000 0.782 43 A CB -0.092 18.847 19.000 -0.101 0.000 0.816 43 A HN 0.605 nan 8.150 nan 0.000 0.477 44 N N 0.156 118.837 118.700 -0.032 0.000 2.762 44 N HA 0.303 5.057 4.740 0.023 0.000 0.252 44 N C -0.068 175.388 175.510 -0.089 0.000 1.269 44 N CA -0.070 52.967 53.050 -0.022 0.000 0.799 44 N CB 1.793 40.260 38.487 -0.033 0.000 1.173 44 N HN -0.005 nan 8.380 nan 0.000 0.516 45 V N -0.751 119.111 119.914 -0.087 0.000 3.379 45 V HA 0.304 4.438 4.120 0.023 0.000 0.249 45 V C 0.052 175.780 176.094 -0.609 0.000 1.184 45 V CA 0.570 62.626 62.300 -0.406 0.000 1.106 45 V CB 0.530 32.088 31.823 -0.442 0.000 0.826 45 V HN 0.532 nan 8.190 nan 0.000 0.465 46 W N -0.961 120.367 121.300 0.047 0.000 2.950 46 W HA 0.497 5.170 4.660 0.022 0.000 0.340 46 W C -0.732 175.829 176.519 0.071 0.000 1.139 46 W CA -0.731 56.661 57.345 0.078 0.000 1.188 46 W CB 1.103 30.646 29.460 0.138 0.000 1.426 46 W HN 0.002 nan 8.180 nan 0.000 0.531 47 H N 3.739 122.919 119.070 0.183 0.000 2.541 47 H HA 0.424 4.995 4.556 0.025 0.000 0.316 47 H C -0.443 174.880 175.328 -0.009 0.000 1.043 47 H CA -0.043 56.048 56.048 0.072 0.000 1.232 47 H CB 1.202 30.974 29.762 0.017 0.000 1.406 47 H HN 0.377 nan 8.280 nan 0.000 0.469 48 I N 1.591 122.161 120.570 -0.000 0.000 2.740 48 I HA 0.660 4.844 4.170 0.023 0.000 0.303 48 I C -0.530 175.521 176.117 -0.111 0.000 1.044 48 I CA -0.791 60.422 61.300 -0.146 0.000 1.064 48 I CB 2.347 40.255 38.000 -0.154 0.000 1.249 48 I HN 0.476 nan 8.210 nan 0.000 0.433 49 S N 1.868 117.491 115.700 -0.129 0.000 2.643 49 S HA 0.725 5.208 4.470 0.023 0.000 0.270 49 S C 0.107 174.656 174.600 -0.086 0.000 1.166 49 S CA -0.309 57.826 58.200 -0.108 0.000 0.815 49 S CB 0.863 64.050 63.200 -0.023 0.000 1.139 49 S HN 2.187 nan 8.310 nan 0.000 0.472 50 G N 0.069 108.807 108.800 -0.104 0.000 2.363 50 G HA2 0.289 4.263 3.960 0.023 0.000 0.286 50 G HA3 0.289 4.263 3.960 0.023 0.000 0.286 50 G C 1.410 176.255 174.900 -0.091 0.000 0.975 50 G CA 0.760 45.815 45.100 -0.076 0.000 1.309 50 G HN 2.551 nan 8.290 nan 0.000 0.491 51 G N -0.567 108.128 108.800 -0.174 0.000 2.212 51 G HA2 -0.211 3.763 3.960 0.023 0.000 0.267 51 G HA3 -0.211 3.763 3.960 0.023 0.000 0.267 51 G C 0.514 175.277 174.900 -0.228 0.000 1.002 51 G CA 0.717 45.694 45.100 -0.204 0.000 0.729 51 G HN 1.814 nan 8.290 nan 0.000 0.517 52 F N 0.837 120.586 119.950 -0.334 0.000 2.538 52 F HA 0.445 4.985 4.527 0.021 0.000 0.371 52 F C 0.957 176.478 175.800 -0.464 0.000 1.087 52 F CA -0.174 57.625 58.000 -0.336 0.000 1.250 52 F CB 0.437 39.277 39.000 -0.267 0.000 1.110 52 F HN 0.170 nan 8.300 nan 0.000 0.570 53 c N 6.639 124.708 118.600 -0.885 0.000 2.322 53 c HA 0.760 5.344 4.570 0.023 0.000 0.324 53 c C -0.201 173.512 174.090 -0.629 0.000 1.284 53 c CA -1.028 54.793 56.329 -0.847 0.000 1.606 53 c CB 0.654 42.375 42.510 -1.316 0.000 2.251 53 c HN 0.701 nan 8.230 nan 0.000 0.502 54 V N 3.055 122.936 119.914 -0.053 0.000 3.012 54 V HA 0.961 5.095 4.120 0.023 0.000 0.307 54 V C -0.012 176.291 176.094 0.349 0.000 1.166 54 V CA 0.386 62.827 62.300 0.234 0.000 0.974 54 V CB 2.254 34.224 31.823 0.245 0.000 1.040 54 V HN 1.072 nan 8.190 nan 0.000 0.428 55 G N 4.009 112.905 108.800 0.160 0.000 3.222 55 G HA2 0.803 4.777 3.960 0.023 0.000 0.263 55 G HA3 0.803 4.777 3.960 0.023 0.000 0.263 55 G C -1.753 173.236 174.900 0.148 0.000 1.312 55 G CA -0.826 44.272 45.100 -0.003 0.000 0.934 55 G HN 0.815 nan 8.290 nan 0.000 0.577 56 L N 0.119 121.456 121.223 0.189 0.000 2.445 56 L HA 0.477 4.831 4.340 0.023 0.000 0.262 56 L C -1.595 175.393 176.870 0.197 0.000 0.974 56 L CA -0.986 53.996 54.840 0.238 0.000 0.822 56 L CB 2.700 44.994 42.059 0.392 0.000 1.339 56 L HN 0.331 nan 8.230 nan 0.000 0.409 57 D N 1.162 121.692 120.400 0.217 0.000 2.350 57 D HA 0.669 5.323 4.640 0.023 0.000 0.245 57 D C -0.296 176.330 176.300 0.542 0.000 1.036 57 D CA -0.140 54.046 54.000 0.310 0.000 0.848 57 D CB 2.663 43.584 40.800 0.201 0.000 1.307 57 D HN 0.655 nan 8.370 nan 0.000 0.469 58 G N 0.486 109.576 108.800 0.484 0.000 2.519 58 G HA2 0.591 4.564 3.960 0.023 0.000 0.307 58 G HA3 0.591 4.564 3.960 0.023 0.000 0.307 58 G C -0.940 173.970 174.900 0.016 0.000 1.266 58 G CA -0.519 44.771 45.100 0.316 0.000 0.970 58 G HN 0.175 nan 8.290 nan 0.000 0.481 59 K N 1.183 121.389 120.400 -0.324 0.000 2.581 59 K HA 0.434 4.768 4.320 0.023 0.000 0.249 59 K C -1.518 174.832 176.600 -0.416 0.000 0.966 59 K CA -0.486 55.420 56.287 -0.635 0.000 0.811 59 K CB 2.490 34.026 32.500 -1.606 0.000 1.223 59 K HN 0.299 nan 8.250 nan 0.000 0.438 60 V N 4.211 123.897 119.914 -0.380 0.000 2.370 60 V HA 0.180 4.314 4.120 0.023 0.000 0.283 60 V C 0.479 176.363 176.094 -0.350 0.000 1.023 60 V CA -0.437 61.592 62.300 -0.451 0.000 0.857 60 V CB 1.494 32.788 31.823 -0.882 0.000 0.985 60 V HN 0.700 nan 8.190 nan 0.000 0.443 61 D N 3.042 123.285 120.400 -0.262 0.000 2.333 61 D HA 0.130 4.784 4.640 0.023 0.000 0.208 61 D C 0.830 177.070 176.300 -0.100 0.000 0.984 61 D CA 0.380 54.285 54.000 -0.159 0.000 0.873 61 D CB 0.406 41.137 40.800 -0.115 0.000 0.935 61 D HN 0.384 nan 8.370 nan 0.000 0.521 62 L N 2.928 124.072 121.223 -0.131 0.000 2.483 62 L HA 0.106 4.460 4.340 0.023 0.000 0.276 62 L C -1.876 175.066 176.870 0.119 0.000 1.213 62 L CA -1.292 53.541 54.840 -0.011 0.000 0.843 62 L CB -0.163 41.894 42.059 -0.004 0.000 1.107 62 L HN -0.158 nan 8.230 nan 0.000 0.487 63 P HA 0.022 nan 4.420 nan 0.000 0.271 63 P C -0.614 176.757 177.300 0.117 0.000 1.216 63 P CA -0.228 62.928 63.100 0.092 0.000 0.771 63 P CB 0.947 32.671 31.700 0.041 0.000 0.864 64 V N 5.088 125.036 119.914 0.056 0.000 2.370 64 V HA -0.018 4.116 4.120 0.023 0.000 0.257 64 V C 1.784 177.829 176.094 -0.083 0.000 1.064 64 V CA 0.151 62.400 62.300 -0.086 0.000 0.975 64 V CB 0.433 32.192 31.823 -0.107 0.000 1.067 64 V HN 0.490 nan 8.190 nan 0.000 0.485 65 V N 2.240 122.097 119.914 -0.095 0.000 3.649 65 V HA 0.707 4.840 4.120 0.023 0.000 0.275 65 V C 0.819 176.862 176.094 -0.084 0.000 1.281 65 V CA 0.907 63.167 62.300 -0.067 0.000 1.143 65 V CB -0.415 31.381 31.823 -0.044 0.000 0.892 65 V HN 0.886 nan 8.190 nan 0.000 0.441 66 G N -0.832 107.890 108.800 -0.129 0.000 2.341 66 G HA2 0.485 4.459 3.960 0.023 0.000 0.299 66 G HA3 0.485 4.459 3.960 0.023 0.000 0.299 66 G C -1.396 173.407 174.900 -0.161 0.000 1.274 66 G CA 0.121 45.151 45.100 -0.117 0.000 0.853 66 G HN 0.645 nan 8.290 nan 0.000 0.493 67 S N -1.296 114.328 115.700 -0.127 0.000 2.536 67 S HA 0.706 5.189 4.470 0.023 0.000 0.271 67 S C -2.005 172.536 174.600 -0.099 0.000 1.134 67 S CA -0.482 57.636 58.200 -0.135 0.000 0.897 67 S CB 1.577 64.711 63.200 -0.110 0.000 1.094 67 S HN 1.584 nan 8.310 nan 0.000 0.473 68 L N 4.024 125.185 121.223 -0.103 0.000 2.438 68 L HA 0.592 4.946 4.340 0.023 0.000 0.270 68 L C -0.115 176.724 176.870 -0.052 0.000 0.972 68 L CA 0.211 55.012 54.840 -0.065 0.000 0.831 68 L CB 1.606 43.632 42.059 -0.056 0.000 1.273 68 L HN 0.887 nan 8.230 nan 0.000 0.405 69 D N 3.957 124.340 120.400 -0.028 0.000 2.739 69 D HA -0.189 4.465 4.640 0.023 0.000 0.230 69 D C 1.097 177.385 176.300 -0.021 0.000 1.167 69 D CA 2.110 56.103 54.000 -0.012 0.000 0.640 69 D CB -0.801 40.006 40.800 0.012 0.000 1.045 69 D HN 1.322 nan 8.370 nan 0.000 0.421 70 G N -1.038 107.737 108.800 -0.042 0.000 2.313 70 G HA2 -0.281 3.693 3.960 0.023 0.000 0.215 70 G HA3 -0.281 3.693 3.960 0.023 0.000 0.215 70 G C 0.127 174.975 174.900 -0.086 0.000 1.023 70 G CA 0.496 45.567 45.100 -0.049 0.000 0.626 70 G HN 0.841 nan 8.290 nan 0.000 0.503 71 Q N 1.055 120.780 119.800 -0.124 0.000 2.226 71 Q HA 0.783 5.136 4.340 0.023 0.000 0.256 71 Q C -0.213 175.633 176.000 -0.256 0.000 0.962 71 Q CA -0.338 55.347 55.803 -0.196 0.000 0.887 71 Q CB 1.734 30.302 28.738 -0.284 0.000 1.282 71 Q HN 0.165 nan 8.270 nan 0.000 0.449 72 S N 1.414 116.901 115.700 -0.355 0.000 2.572 72 S HA 0.239 4.722 4.470 0.023 0.000 0.279 72 S C 0.063 174.265 174.600 -0.664 0.000 1.341 72 S CA -0.356 57.499 58.200 -0.575 0.000 1.043 72 S CB 0.145 62.785 63.200 -0.933 0.000 0.887 72 S HN 0.470 nan 8.310 nan 0.000 0.516 73 I N 3.286 123.541 120.570 -0.525 0.000 2.330 73 I HA 0.234 4.418 4.170 0.023 0.000 0.286 73 I C -1.049 174.843 176.117 -0.376 0.000 1.025 73 I CA -0.466 60.629 61.300 -0.343 0.000 1.197 73 I CB 0.352 38.244 38.000 -0.181 0.000 1.358 73 I HN 0.553 nan 8.210 nan 0.000 0.467 74 Y N 4.168 124.426 120.300 -0.070 0.000 2.316 74 Y HA 0.456 5.019 4.550 0.022 0.000 0.331 74 Y C 1.096 176.975 175.900 -0.036 0.000 1.083 74 Y CA -0.434 57.633 58.100 -0.055 0.000 1.206 74 Y CB 1.143 39.567 38.460 -0.060 0.000 1.195 74 Y HN 0.526 nan 8.280 nan 0.000 0.497 75 G N 2.971 111.832 108.800 0.102 0.000 2.377 75 G HA2 0.466 4.440 3.960 0.023 0.000 0.299 75 G HA3 0.466 4.440 3.960 0.023 0.000 0.299 75 G C 0.106 175.034 174.900 0.047 0.000 1.150 75 G CA -0.516 44.613 45.100 0.049 0.000 0.847 75 G HN 0.783 nan 8.290 nan 0.000 0.501 76 L N 0.817 122.055 121.223 0.025 0.000 2.435 76 L HA 0.301 4.655 4.340 0.023 0.000 0.195 76 L C 1.459 178.322 176.870 -0.011 0.000 1.072 76 L CA 0.699 55.543 54.840 0.007 0.000 0.833 76 L CB 0.210 42.267 42.059 -0.002 0.000 1.081 76 L HN 0.684 nan 8.230 nan 0.000 0.485 77 T N -5.412 109.131 114.554 -0.017 0.000 2.883 77 T HA 0.084 4.448 4.350 0.023 0.000 0.296 77 T C 0.303 174.997 174.700 -0.011 0.000 1.117 77 T CA -0.360 61.731 62.100 -0.014 0.000 1.006 77 T CB 2.176 71.032 68.868 -0.019 0.000 1.191 77 T HN -0.131 nan 8.240 nan 0.000 0.508 78 E N -0.158 120.043 120.200 0.001 0.000 2.396 78 E HA -0.050 4.314 4.350 0.023 0.000 0.200 78 E C 1.934 178.535 176.600 0.002 0.000 1.023 78 E CA 2.210 58.613 56.400 0.005 0.000 0.857 78 E CB -0.858 28.851 29.700 0.015 0.000 0.775 78 E HN 0.871 nan 8.360 nan 0.000 0.525 79 E N -1.305 118.891 120.200 -0.008 0.000 2.330 79 E HA 0.303 4.667 4.350 0.023 0.000 0.200 79 E C 0.798 177.296 176.600 -0.170 0.000 0.922 79 E CA 0.652 57.024 56.400 -0.046 0.000 0.935 79 E CB 0.683 30.414 29.700 0.053 0.000 0.917 79 E HN 0.300 nan 8.360 nan 0.000 0.491 80 V N -0.063 119.771 119.914 -0.133 0.000 2.628 80 V HA 0.833 4.967 4.120 0.023 0.000 0.306 80 V C 0.442 176.510 176.094 -0.044 0.000 1.045 80 V CA -0.296 61.924 62.300 -0.133 0.000 0.905 80 V CB 1.526 33.276 31.823 -0.123 0.000 0.997 80 V HN 0.480 nan 8.190 nan 0.000 0.436 81 G N 2.609 111.398 108.800 -0.020 0.000 2.798 81 G HA2 0.849 4.823 3.960 0.023 0.000 0.286 81 G HA3 0.849 4.823 3.960 0.023 0.000 0.286 81 G C -1.723 173.208 174.900 0.053 0.000 1.389 81 G CA -0.721 44.389 45.100 0.018 0.000 0.894 81 G HN 0.581 nan 8.290 nan 0.000 0.488 82 L N -0.626 120.643 121.223 0.077 0.000 2.393 82 L HA 0.569 4.922 4.340 0.023 0.000 0.260 82 L C -0.870 176.048 176.870 0.080 0.000 1.002 82 L CA -0.850 54.049 54.840 0.098 0.000 0.818 82 L CB 2.503 44.644 42.059 0.137 0.000 1.369 82 L HN 0.231 nan 8.230 nan 0.000 0.412 83 L N 2.905 124.162 121.223 0.058 0.000 2.322 83 L HA 0.627 4.980 4.340 0.023 0.000 0.281 83 L C -0.787 176.013 176.870 -0.117 0.000 1.014 83 L CA -0.475 54.301 54.840 -0.107 0.000 0.815 83 L CB 2.050 44.058 42.059 -0.085 0.000 1.247 83 L HN 0.422 nan 8.230 nan 0.000 0.421 84 I N 1.618 122.012 120.570 -0.294 0.000 2.545 84 I HA 0.416 4.600 4.170 0.023 0.000 0.292 84 I C -1.067 174.808 176.117 -0.403 0.000 1.040 84 I CA -0.522 60.663 61.300 -0.191 0.000 1.068 84 I CB 2.470 40.413 38.000 -0.095 0.000 1.251 84 I HN 0.455 nan 8.210 nan 0.000 0.424 85 W N 6.509 127.654 121.300 -0.259 0.000 2.739 85 W HA 0.633 5.306 4.660 0.021 0.000 0.331 85 W C -0.779 175.661 176.519 -0.131 0.000 1.049 85 W CA -0.609 56.616 57.345 -0.200 0.000 1.234 85 W CB 2.129 31.390 29.460 -0.333 0.000 1.404 85 W HN 0.223 nan 8.180 nan 0.000 0.477 86 M N 2.013 121.695 119.600 0.136 0.000 2.572 86 M HA 0.790 5.284 4.480 0.023 0.000 0.299 86 M C 0.274 176.651 176.300 0.129 0.000 1.205 86 M CA -0.343 55.004 55.300 0.078 0.000 0.876 86 M CB 2.919 35.537 32.600 0.031 0.000 1.728 86 M HN 0.559 nan 8.290 nan 0.000 0.458 87 G N 0.484 109.345 108.800 0.101 0.000 2.360 87 G HA2 0.159 4.133 3.960 0.023 0.000 0.276 87 G HA3 0.159 4.133 3.960 0.023 0.000 0.276 87 G C -2.095 172.794 174.900 -0.018 0.000 1.256 87 G CA -0.749 44.410 45.100 0.098 0.000 0.890 87 G HN 0.597 nan 8.290 nan 0.000 0.486 88 D N -0.556 119.718 120.400 -0.210 0.000 2.363 88 D HA 0.420 5.074 4.640 0.023 0.000 0.240 88 D C 2.051 178.153 176.300 -0.331 0.000 1.236 88 D CA 0.780 54.491 54.000 -0.481 0.000 0.927 88 D CB 0.694 40.831 40.800 -1.105 0.000 1.150 88 D HN 0.316 nan 8.370 nan 0.000 0.458 89 T N 0.645 114.999 114.554 -0.333 0.000 2.564 89 T HA -0.211 4.153 4.350 0.023 0.000 0.264 89 T C 0.566 175.031 174.700 -0.393 0.000 1.100 89 T CA 1.130 63.044 62.100 -0.311 0.000 1.171 89 T CB -0.503 68.212 68.868 -0.256 0.000 0.863 89 T HN 0.441 nan 8.240 nan 0.000 0.430 90 N N 0.868 119.367 118.700 -0.336 0.000 2.454 90 N HA 0.026 4.780 4.740 0.023 0.000 0.260 90 N C 0.608 175.915 175.510 -0.340 0.000 1.218 90 N CA 0.248 53.112 53.050 -0.310 0.000 0.904 90 N CB 0.453 38.812 38.487 -0.213 0.000 1.065 90 N HN 0.416 nan 8.380 nan 0.000 0.462 91 Y N 1.323 121.377 120.300 -0.409 0.000 2.128 91 Y HA -0.272 4.291 4.550 0.021 0.000 0.284 91 Y C 2.638 178.167 175.900 -0.619 0.000 1.154 91 Y CA 1.615 59.314 58.100 -0.668 0.000 1.149 91 Y CB -0.038 37.608 38.460 -1.356 0.000 0.976 91 Y HN 0.600 nan 8.280 nan 0.000 0.505 92 S N 0.100 115.602 115.700 -0.329 0.000 2.500 92 S HA -0.149 4.335 4.470 0.023 0.000 0.239 92 S C 1.398 175.984 174.600 -0.023 0.000 0.989 92 S CA 0.712 58.846 58.200 -0.109 0.000 0.951 92 S CB -0.331 62.860 63.200 -0.015 0.000 0.759 92 S HN 0.348 nan 8.310 nan 0.000 0.523 93 R N 1.437 121.905 120.500 -0.054 0.000 2.978 93 R HA 0.347 4.700 4.340 0.023 0.000 0.298 93 R C 0.884 177.214 176.300 0.050 0.000 1.296 93 R CA -0.099 55.998 56.100 -0.005 0.000 1.181 93 R CB -0.004 30.253 30.300 -0.072 0.000 1.348 93 R HN 0.501 nan 8.270 nan 0.000 0.585 94 G N -0.911 107.964 108.800 0.124 0.000 2.557 94 G HA2 0.263 4.237 3.960 0.023 0.000 0.292 94 G HA3 0.263 4.237 3.960 0.023 0.000 0.292 94 G C -0.651 174.426 174.900 0.295 0.000 1.237 94 G CA -0.159 45.079 45.100 0.230 0.000 0.978 94 G HN 0.090 nan 8.290 nan 0.000 0.498 95 T N 0.262 114.993 114.554 0.294 0.000 2.840 95 T HA 0.566 4.930 4.350 0.023 0.000 0.287 95 T C 0.284 175.044 174.700 0.100 0.000 0.991 95 T CA -0.035 62.190 62.100 0.209 0.000 0.964 95 T CB 1.388 70.342 68.868 0.144 0.000 0.954 95 T HN 0.871 nan 8.240 nan 0.000 0.438 96 A N 5.297 128.105 122.820 -0.020 0.000 2.524 96 A HA 0.466 4.799 4.320 0.023 0.000 0.250 96 A C 0.528 177.970 177.584 -0.238 0.000 1.078 96 A CA -0.155 51.620 52.037 -0.436 0.000 0.761 96 A CB -0.122 18.662 19.000 -0.359 0.000 1.012 96 A HN 0.680 nan 8.150 nan 0.000 0.500 97 M N 2.181 121.629 119.600 -0.254 0.000 2.180 97 M HA 0.351 4.845 4.480 0.023 0.000 0.358 97 M C -0.030 176.299 176.300 0.049 0.000 1.233 97 M CA 0.339 55.615 55.300 -0.040 0.000 1.114 97 M CB 0.639 33.235 32.600 -0.007 0.000 1.594 97 M HN 0.568 nan 8.290 nan 0.000 0.467 98 S N 1.283 117.018 115.700 0.058 0.000 2.614 98 S HA 0.848 5.331 4.470 0.023 0.000 0.288 98 S C 0.169 174.810 174.600 0.069 0.000 1.137 98 S CA -0.060 58.146 58.200 0.011 0.000 0.992 98 S CB 1.962 65.129 63.200 -0.054 0.000 1.026 98 S HN 1.147 nan 8.310 nan 0.000 0.486 99 G N 3.344 112.190 108.800 0.078 0.000 2.627 99 G HA2 -0.168 3.806 3.960 0.023 0.000 0.214 99 G HA3 -0.168 3.806 3.960 0.023 0.000 0.214 99 G C -0.584 174.398 174.900 0.137 0.000 1.331 99 G CA -0.341 44.806 45.100 0.080 0.000 0.891 99 G HN 0.666 nan 8.290 nan 0.000 0.539 100 N N -0.096 118.626 118.700 0.037 0.000 2.305 100 N HA 0.449 5.202 4.740 0.023 0.000 0.248 100 N C -0.264 175.183 175.510 -0.104 0.000 1.290 100 N CA 0.356 53.385 53.050 -0.035 0.000 0.873 100 N CB 1.287 39.763 38.487 -0.018 0.000 1.261 100 N HN 0.564 nan 8.380 nan 0.000 0.504 101 S N -0.504 115.153 115.700 -0.072 0.000 2.621 101 S HA 0.385 4.868 4.470 0.023 0.000 0.302 101 S C -0.615 173.947 174.600 -0.063 0.000 1.093 101 S CA -0.767 57.399 58.200 -0.057 0.000 1.017 101 S CB 1.097 64.316 63.200 0.032 0.000 1.077 101 S HN 0.215 nan 8.310 nan 0.000 0.517 102 W N 2.326 123.641 121.300 0.026 0.000 2.322 102 W HA 0.207 4.880 4.660 0.021 0.000 0.328 102 W C 0.640 177.175 176.519 0.026 0.000 1.395 102 W CA 0.208 57.572 57.345 0.030 0.000 1.267 102 W CB 0.356 29.834 29.460 0.029 0.000 1.259 102 W HN 0.427 nan 8.180 nan 0.000 0.560 103 E N 2.434 122.803 120.200 0.281 0.000 2.277 103 E HA 0.119 4.482 4.350 0.023 0.000 0.266 103 E C -0.713 175.996 176.600 0.181 0.000 0.901 103 E CA -1.268 55.237 56.400 0.174 0.000 0.782 103 E CB 1.376 31.138 29.700 0.104 0.000 1.228 103 E HN 0.274 nan 8.360 nan 0.000 0.424 104 N N 1.538 120.306 118.700 0.114 0.000 2.442 104 N HA 0.027 4.780 4.740 0.023 0.000 0.265 104 N C 0.507 176.088 175.510 0.118 0.000 1.138 104 N CA 0.108 53.212 53.050 0.090 0.000 0.956 104 N CB 0.914 39.413 38.487 0.020 0.000 1.067 104 N HN 0.332 nan 8.380 nan 0.000 0.474 105 V N 1.693 121.708 119.914 0.169 0.000 3.605 105 V HA 0.463 4.597 4.120 0.023 0.000 0.284 105 V C -0.168 176.096 176.094 0.284 0.000 1.386 105 V CA -0.083 62.335 62.300 0.197 0.000 1.053 105 V CB -0.655 31.287 31.823 0.199 0.000 0.857 105 V HN 0.423 nan 8.190 nan 0.000 0.436 106 F N 1.278 121.267 119.950 0.066 0.000 2.722 106 F HA 0.558 5.092 4.527 0.012 0.000 0.336 106 F C 0.882 176.694 175.800 0.019 0.000 1.216 106 F CA -0.562 57.472 58.000 0.057 0.000 1.065 106 F CB 1.506 40.557 39.000 0.086 0.000 1.325 106 F HN 0.027 nan 8.300 nan 0.000 0.524 107 S N 3.182 118.659 115.700 -0.372 0.000 2.500 107 S HA 0.372 4.856 4.470 0.023 0.000 0.239 107 S C 1.102 175.230 174.600 -0.788 0.000 0.989 107 S CA 0.463 58.375 58.200 -0.479 0.000 0.951 107 S CB -1.137 61.906 63.200 -0.262 0.000 0.759 107 S HN 2.085 nan 8.310 nan 0.000 0.523 108 G N 0.835 108.701 108.800 -1.558 0.000 2.795 108 G HA2 0.015 3.989 3.960 0.023 0.000 0.664 108 G HA3 0.015 3.989 3.960 0.023 0.000 0.664 108 G C -0.555 174.277 174.900 -0.112 0.000 1.381 108 G CA -0.367 44.168 45.100 -0.941 0.000 0.853 108 G HN 1.135 nan 8.290 nan 0.000 0.545 109 W N -1.967 119.362 121.300 0.048 0.000 2.961 109 W HA 0.678 5.354 4.660 0.027 0.000 0.368 109 W C -0.963 175.614 176.519 0.096 0.000 1.213 109 W CA -1.322 56.104 57.345 0.135 0.000 1.173 109 W CB 0.609 30.194 29.460 0.209 0.000 1.487 109 W HN 1.172 nan 8.180 nan 0.000 0.585 110 c N 2.350 120.845 118.600 -0.176 0.000 2.364 110 c HA 0.511 5.095 4.570 0.023 0.000 0.324 110 c C 0.565 174.252 174.090 -0.672 0.000 1.234 110 c CA -0.638 55.376 56.329 -0.525 0.000 1.417 110 c CB 0.668 42.982 42.510 -0.326 0.000 2.101 110 c HN 0.509 nan 8.230 nan 0.000 0.466 111 V N 4.210 123.507 119.914 -1.028 0.000 2.924 111 V HA 0.625 4.758 4.120 0.023 0.000 0.305 111 V C 0.974 176.699 176.094 -0.616 0.000 1.073 111 V CA 1.046 62.781 62.300 -0.942 0.000 1.098 111 V CB 1.271 32.557 31.823 -0.894 0.000 1.000 111 V HN 1.071 nan 8.190 nan 0.000 0.484 112 G N 3.368 111.735 108.800 -0.721 0.000 2.504 112 G HA2 0.031 4.005 3.960 0.023 0.000 0.257 112 G HA3 0.031 4.005 3.960 0.023 0.000 0.257 112 G C 0.306 174.961 174.900 -0.408 0.000 1.451 112 G CA -0.086 44.790 45.100 -0.373 0.000 1.059 112 G HN 0.878 nan 8.290 nan 0.000 0.550 113 N N -0.253 118.394 118.700 -0.088 0.000 3.115 113 N HA 0.193 4.947 4.740 0.023 0.000 0.305 113 N C -0.873 174.696 175.510 0.097 0.000 1.305 113 N CA -0.276 52.765 53.050 -0.015 0.000 1.154 113 N CB -0.805 37.709 38.487 0.047 0.000 1.454 113 N HN 0.495 nan 8.380 nan 0.000 0.551 114 Y N -3.333 116.975 120.300 0.013 0.000 2.744 114 Y HA 0.581 5.142 4.550 0.018 0.000 0.330 114 Y C -1.137 174.777 175.900 0.024 0.000 1.263 114 Y CA -1.540 56.575 58.100 0.025 0.000 1.065 114 Y CB 0.466 38.949 38.460 0.038 0.000 1.306 114 Y HN -0.217 nan 8.280 nan 0.000 0.459 115 V N 2.091 122.186 119.914 0.301 0.000 2.406 115 V HA 0.632 4.766 4.120 0.023 0.000 0.272 115 V C 0.029 176.262 176.094 0.232 0.000 1.043 115 V CA 0.303 62.704 62.300 0.169 0.000 0.915 115 V CB 0.309 32.212 31.823 0.133 0.000 0.988 115 V HN 0.922 nan 8.190 nan 0.000 0.466 116 S N 3.223 118.993 115.700 0.118 0.000 2.998 116 S HA 0.881 5.365 4.470 0.023 0.000 0.321 116 S C -0.326 174.307 174.600 0.055 0.000 1.171 116 S CA 0.223 58.539 58.200 0.195 0.000 0.882 116 S CB 2.270 65.767 63.200 0.496 0.000 1.301 116 S HN 1.063 nan 8.310 nan 0.000 0.629 117 T N -0.002 114.675 114.554 0.205 0.000 2.816 117 T HA 0.686 5.050 4.350 0.023 0.000 0.299 117 T C -1.697 173.229 174.700 0.376 0.000 1.230 117 T CA -0.629 61.581 62.100 0.184 0.000 1.007 117 T CB 1.672 70.576 68.868 0.061 0.000 1.289 117 T HN 0.540 nan 8.240 nan 0.000 0.508 118 Q N 0.099 120.139 119.800 0.401 0.000 2.330 118 Q HA 0.717 5.071 4.340 0.023 0.000 0.269 118 Q C -0.243 176.010 176.000 0.422 0.000 1.022 118 Q CA -0.227 55.875 55.803 0.498 0.000 0.796 118 Q CB 1.460 30.558 28.738 0.600 0.000 1.271 118 Q HN 1.182 nan 8.270 nan 0.000 0.450 119 G N 1.988 110.936 108.800 0.247 0.000 3.075 119 G HA2 0.815 4.788 3.960 0.023 0.000 0.253 119 G HA3 0.815 4.788 3.960 0.023 0.000 0.253 119 G C -1.393 173.597 174.900 0.150 0.000 1.353 119 G CA -0.379 44.810 45.100 0.148 0.000 1.051 119 G HN 0.779 nan 8.290 nan 0.000 0.553 120 L N -2.751 118.510 121.223 0.064 0.000 2.892 120 L HA 0.889 5.243 4.340 0.023 0.000 0.269 120 L C -0.373 176.450 176.870 -0.079 0.000 1.058 120 L CA -1.082 53.796 54.840 0.063 0.000 0.923 120 L CB 1.378 43.611 42.059 0.290 0.000 1.518 120 L HN 1.035 nan 8.230 nan 0.000 0.402 121 S N -0.882 114.756 115.700 -0.105 0.000 2.550 121 S HA 0.984 5.467 4.470 0.023 0.000 0.270 121 S C -1.404 173.153 174.600 -0.071 0.000 1.145 121 S CA -0.566 57.496 58.200 -0.230 0.000 0.852 121 S CB 1.928 64.793 63.200 -0.558 0.000 1.119 121 S HN 1.189 nan 8.310 nan 0.000 0.465 122 V N 3.711 123.646 119.914 0.035 0.000 2.752 122 V HA 0.646 4.780 4.120 0.023 0.000 0.302 122 V C -1.176 175.102 176.094 0.307 0.000 1.133 122 V CA -0.488 61.835 62.300 0.037 0.000 0.919 122 V CB 1.720 33.315 31.823 -0.381 0.000 1.026 122 V HN 1.234 nan 8.190 nan 0.000 0.429 123 H N 3.238 122.450 119.070 0.237 0.000 2.996 123 H HA 0.894 5.463 4.556 0.022 0.000 0.368 123 H C -1.560 173.938 175.328 0.282 0.000 1.185 123 H CA -0.766 55.417 56.048 0.225 0.000 1.160 123 H CB 2.108 31.964 29.762 0.156 0.000 1.820 123 H HN 0.686 nan 8.280 nan 0.000 0.547 124 V N 0.714 120.753 119.914 0.208 0.000 3.102 124 V HA 0.776 4.910 4.120 0.023 0.000 0.312 124 V C -0.696 175.496 176.094 0.164 0.000 1.135 124 V CA -1.179 61.234 62.300 0.190 0.000 1.022 124 V CB 2.405 34.296 31.823 0.113 0.000 1.056 124 V HN 0.874 nan 8.190 nan 0.000 0.436 125 R N 2.008 122.621 120.500 0.189 0.000 2.502 125 R HA 0.568 4.922 4.340 0.023 0.000 0.300 125 R C -2.925 173.390 176.300 0.024 0.000 0.984 125 R CA -1.822 54.325 56.100 0.079 0.000 0.882 125 R CB 2.506 32.926 30.300 0.200 0.000 1.180 125 R HN 0.561 nan 8.270 nan 0.000 0.444 126 P HA -0.015 nan 4.420 nan 0.000 0.266 126 P C -0.926 176.384 177.300 0.018 0.000 1.193 126 P CA -0.074 62.970 63.100 -0.093 0.000 0.770 126 P CB 0.671 32.168 31.700 -0.339 0.000 0.836 127 V N 4.396 124.317 119.914 0.012 0.000 2.623 127 V HA 0.272 4.406 4.120 0.023 0.000 0.304 127 V C -0.132 175.948 176.094 -0.023 0.000 1.054 127 V CA -0.641 61.676 62.300 0.028 0.000 0.882 127 V CB 1.920 33.752 31.823 0.016 0.000 1.002 127 V HN 0.362 nan 8.190 nan 0.000 0.424 128 I N 5.906 126.480 120.570 0.006 0.000 2.352 128 I HA 0.373 4.557 4.170 0.023 0.000 0.290 128 I C 0.233 176.329 176.117 -0.036 0.000 1.036 128 I CA 0.197 61.460 61.300 -0.063 0.000 1.336 128 I CB 0.922 38.935 38.000 0.022 0.000 1.407 128 I HN 0.450 nan 8.210 nan 0.000 0.497 138 S N -0.247 115.530 115.700 0.128 0.000 2.595 138 S HA 0.948 5.432 4.470 0.023 0.000 0.281 138 S C -1.924 172.578 174.600 -0.162 0.000 1.117 138 S CA -0.744 57.439 58.200 -0.029 0.000 0.873 138 S CB 2.079 65.266 63.200 -0.023 0.000 1.108 138 S HN 0.660 nan 8.310 nan 0.000 0.477 139 V N 2.090 121.783 119.914 -0.369 0.000 2.709 139 V HA 0.521 4.655 4.120 0.023 0.000 0.308 139 V C -0.947 174.966 176.094 -0.301 0.000 1.062 139 V CA -0.709 61.335 62.300 -0.427 0.000 0.901 139 V CB 1.994 33.303 31.823 -0.857 0.000 1.003 139 V HN 0.916 nan 8.190 nan 0.000 0.425 140 Q N 2.397 122.093 119.800 -0.173 0.000 2.227 140 Q HA 0.346 4.700 4.340 0.023 0.000 0.245 140 Q C -0.156 175.796 176.000 -0.080 0.000 0.926 140 Q CA -0.759 54.983 55.803 -0.101 0.000 0.895 140 Q CB 1.452 30.154 28.738 -0.060 0.000 1.230 140 Q HN 0.846 nan 8.270 nan 0.000 0.450 141 K N 0.076 120.453 120.400 -0.038 0.000 2.491 141 K HA 0.163 4.496 4.320 0.023 0.000 0.279 141 K C -0.652 175.945 176.600 -0.005 0.000 1.026 141 K CA 0.412 56.696 56.287 -0.004 0.000 1.070 141 K CB 0.014 32.523 32.500 0.014 0.000 0.887 141 K HN 0.290 nan 8.250 nan 0.000 0.481 142 T N 1.752 116.312 114.554 0.009 0.000 2.900 142 T HA 0.168 4.531 4.350 0.023 0.000 0.295 142 T C -0.713 173.998 174.700 0.020 0.000 1.044 142 T CA -0.959 61.145 62.100 0.007 0.000 0.995 142 T CB 1.752 70.620 68.868 -0.000 0.000 1.072 142 T HN 0.646 nan 8.240 nan 0.000 0.473 143 S N 1.272 116.977 115.700 0.008 0.000 2.537 143 S HA 0.240 4.724 4.470 0.023 0.000 0.286 143 S C 0.977 175.580 174.600 0.005 0.000 1.299 143 S CA -0.456 57.749 58.200 0.008 0.000 1.067 143 S CB -0.251 62.945 63.200 -0.007 0.000 0.864 143 S HN 0.579 nan 8.310 nan 0.000 0.494 144 I N 3.824 124.410 120.570 0.025 0.000 2.900 144 I HA 0.385 4.569 4.170 0.023 0.000 0.251 144 I C 1.457 177.538 176.117 -0.060 0.000 1.102 144 I CA 0.508 61.801 61.300 -0.010 0.000 1.457 144 I CB -0.150 37.872 38.000 0.037 0.000 1.285 144 I HN 0.798 nan 8.210 nan 0.000 0.459 145 G N -0.489 108.326 108.800 0.026 0.000 2.392 145 G HA2 0.431 4.404 3.960 0.023 0.000 0.260 145 G HA3 0.431 4.404 3.960 0.023 0.000 0.260 145 G C -1.481 173.501 174.900 0.136 0.000 1.226 145 G CA -0.213 44.875 45.100 -0.020 0.000 0.913 145 G HN 0.113 nan 8.290 nan 0.000 0.483 146 S N -1.326 114.440 115.700 0.111 0.000 2.638 146 S HA 0.795 5.279 4.470 0.023 0.000 0.274 146 S C -1.244 173.635 174.600 0.465 0.000 1.157 146 S CA -0.567 57.820 58.200 0.312 0.000 0.826 146 S CB 1.867 65.214 63.200 0.246 0.000 1.139 146 S HN 0.708 nan 8.310 nan 0.000 0.474 147 I N 1.641 122.613 120.570 0.670 0.000 2.619 147 I HA 0.528 4.711 4.170 0.023 0.000 0.292 147 I C -0.669 175.835 176.117 0.645 0.000 1.100 147 I CA -0.673 61.052 61.300 0.708 0.000 1.043 147 I CB 2.184 40.610 38.000 0.710 0.000 1.239 147 I HN 0.649 nan 8.210 nan 0.000 0.420 148 R N 6.128 126.926 120.500 0.497 0.000 2.750 148 R HA 0.725 5.079 4.340 0.023 0.000 0.281 148 R C -0.869 175.475 176.300 0.072 0.000 0.972 148 R CA -0.973 55.268 56.100 0.236 0.000 0.912 148 R CB 2.115 32.299 30.300 -0.193 0.000 1.187 148 R HN 0.660 nan 8.270 nan 0.000 0.464 149 M N 1.369 120.846 119.600 -0.204 0.000 2.242 149 M HA 0.330 4.824 4.480 0.023 0.000 0.344 149 M C -0.423 175.733 176.300 -0.240 0.000 1.140 149 M CA -0.010 54.985 55.300 -0.508 0.000 1.160 149 M CB 1.169 32.959 32.600 -1.350 0.000 1.491 149 M HN 0.723 nan 8.290 nan 0.000 0.459 150 R N 3.703 124.125 120.500 -0.130 0.000 2.363 150 R HA 0.519 4.873 4.340 0.023 0.000 0.297 150 R C -2.874 173.433 176.300 0.011 0.000 1.208 150 R CA -1.646 54.403 56.100 -0.085 0.000 1.121 150 R CB 0.974 31.213 30.300 -0.100 0.000 1.124 150 R HN 0.465 nan 8.270 nan 0.000 0.561 151 P HA 0.100 nan 4.420 nan 0.000 0.272 151 P C -1.423 175.888 177.300 0.019 0.000 1.223 151 P CA 0.223 63.279 63.100 -0.072 0.000 0.784 151 P CB 0.403 32.038 31.700 -0.108 0.000 0.923 152 Y N -1.092 119.005 120.300 -0.339 0.000 2.914 152 Y HA 0.415 4.976 4.550 0.019 0.000 0.327 152 Y C 0.127 175.861 175.900 -0.276 0.000 1.440 152 Y CA -1.278 56.670 58.100 -0.253 0.000 1.086 152 Y CB 0.077 38.420 38.460 -0.193 0.000 1.544 152 Y HN 0.282 nan 8.280 nan 0.000 0.442 153 N N -0.072 118.485 118.700 -0.239 0.000 2.714 153 N HA -0.112 4.641 4.740 0.023 0.000 0.250 153 N C 0.659 175.990 175.510 -0.299 0.000 1.117 153 N CA 2.581 55.444 53.050 -0.311 0.000 0.719 153 N CB -1.225 36.919 38.487 -0.572 0.000 1.081 153 N HN 1.890 nan 8.380 nan 0.000 0.557 154 G N -3.412 105.245 108.800 -0.239 0.000 2.284 154 G HA2 -0.255 3.719 3.960 0.023 0.000 0.216 154 G HA3 -0.255 3.719 3.960 0.023 0.000 0.216 154 G C 0.207 174.955 174.900 -0.253 0.000 1.009 154 G CA 0.191 45.167 45.100 -0.206 0.000 0.625 154 G HN 0.679 nan 8.290 nan 0.000 0.501 155 S N 0.729 116.173 115.700 -0.426 0.000 2.579 155 S HA 0.576 5.059 4.470 0.023 0.000 0.275 155 S C 0.468 174.859 174.600 -0.348 0.000 1.345 155 S CA 0.644 58.501 58.200 -0.572 0.000 1.031 155 S CB 1.419 63.804 63.200 -1.357 0.000 0.892 155 S HN 1.738 nan 8.310 nan 0.000 0.529 156 S N 0.059 115.675 115.700 -0.140 0.000 2.569 156 S HA 0.699 5.183 4.470 0.023 0.000 0.280 156 S C 0.283 174.991 174.600 0.179 0.000 1.111 156 S CA -0.481 57.721 58.200 0.002 0.000 0.887 156 S CB 1.620 64.818 63.200 -0.004 0.000 1.095 156 S HN 0.733 nan 8.310 nan 0.000 0.476 157 A N 1.614 124.507 122.820 0.122 0.000 2.206 157 A HA 0.536 4.870 4.320 0.023 0.000 0.211 157 A C 1.728 179.362 177.584 0.084 0.000 1.158 157 A CA 0.998 53.110 52.037 0.125 0.000 0.761 157 A CB -1.633 17.400 19.000 0.055 0.000 0.801 157 A HN 2.384 nan 8.150 nan 0.000 0.473 158 G N -0.102 108.737 108.800 0.064 0.000 2.622 158 G HA2 -0.349 3.625 3.960 0.023 0.000 0.307 158 G HA3 -0.349 3.625 3.960 0.023 0.000 0.307 158 G C 0.943 175.862 174.900 0.031 0.000 1.226 158 G CA 1.535 46.661 45.100 0.043 0.000 0.997 158 G HN 1.753 nan 8.290 nan 0.000 0.551 159 S N -0.720 114.999 115.700 0.032 0.000 2.754 159 S HA 0.599 5.082 4.470 0.023 0.000 0.247 159 S C 0.372 174.993 174.600 0.034 0.000 1.031 159 S CA 0.624 58.838 58.200 0.024 0.000 1.014 159 S CB 0.588 63.797 63.200 0.015 0.000 0.918 159 S HN 1.109 nan 8.310 nan 0.000 0.519 160 V N 2.443 122.393 119.914 0.060 0.000 2.775 160 V HA 0.225 4.359 4.120 0.023 0.000 0.299 160 V C 0.776 176.928 176.094 0.096 0.000 1.062 160 V CA -0.468 61.891 62.300 0.099 0.000 1.063 160 V CB 1.226 33.142 31.823 0.154 0.000 0.994 160 V HN 0.657 nan 8.190 nan 0.000 0.483 161 Q N 1.722 121.549 119.800 0.044 0.000 2.262 161 Q HA -0.045 4.309 4.340 0.023 0.000 0.298 161 Q C 1.069 177.148 176.000 0.132 0.000 1.083 161 Q CA 0.755 56.495 55.803 -0.105 0.000 0.962 161 Q CB 0.721 29.098 28.738 -0.601 0.000 1.104 161 Q HN 1.033 nan 8.270 nan 0.000 0.376 162 T N -0.681 113.943 114.554 0.116 0.000 3.015 162 T HA 0.148 4.512 4.350 0.023 0.000 0.250 162 T C 0.405 175.309 174.700 0.339 0.000 1.057 162 T CA 0.137 62.377 62.100 0.234 0.000 1.066 162 T CB 0.529 69.416 68.868 0.032 0.000 0.959 162 T HN 0.432 nan 8.240 nan 0.000 0.488 163 T N 2.595 117.251 114.554 0.169 0.000 2.863 163 T HA 0.698 5.062 4.350 0.023 0.000 0.285 163 T C -0.579 174.163 174.700 0.070 0.000 1.009 163 T CA -0.612 61.606 62.100 0.197 0.000 0.989 163 T CB 2.048 71.019 68.868 0.171 0.000 1.004 163 T HN 0.420 nan 8.240 nan 0.000 0.455 164 V N 0.707 120.691 119.914 0.117 0.000 3.001 164 V HA 0.789 4.923 4.120 0.023 0.000 0.314 164 V C -0.903 175.049 176.094 -0.236 0.000 1.099 164 V CA -1.061 61.176 62.300 -0.105 0.000 0.989 164 V CB 2.223 33.968 31.823 -0.129 0.000 1.040 164 V HN 0.791 nan 8.190 nan 0.000 0.434 165 N N 0.867 119.291 118.700 -0.460 0.000 2.457 165 N HA 0.744 5.498 4.740 0.023 0.000 0.290 165 N C -1.558 173.434 175.510 -0.865 0.000 1.232 165 N CA -0.221 52.564 53.050 -0.441 0.000 0.852 165 N CB 2.122 40.499 38.487 -0.183 0.000 1.313 165 N HN 0.701 nan 8.380 nan 0.000 0.522 166 F N -0.251 119.681 119.950 -0.029 0.000 2.578 166 F HA 0.454 4.995 4.527 0.024 0.000 0.311 166 F C -0.098 175.681 175.800 -0.036 0.000 1.094 166 F CA -0.579 57.391 58.000 -0.050 0.000 0.923 166 F CB 2.043 41.034 39.000 -0.014 0.000 1.230 166 F HN 0.138 nan 8.300 nan 0.000 0.450 167 S N 2.567 118.348 115.700 0.135 0.000 2.557 167 S HA 0.535 5.019 4.470 0.023 0.000 0.291 167 S C -1.374 173.295 174.600 0.116 0.000 1.116 167 S CA -0.568 57.684 58.200 0.087 0.000 0.992 167 S CB 1.929 65.148 63.200 0.033 0.000 1.028 167 S HN 0.563 nan 8.310 nan 0.000 0.484 168 L N 4.112 125.405 121.223 0.116 0.000 2.315 168 L HA 0.387 4.740 4.340 0.023 0.000 0.283 168 L C -0.196 176.762 176.870 0.147 0.000 1.089 168 L CA -0.038 54.897 54.840 0.157 0.000 0.833 168 L CB 0.055 42.219 42.059 0.176 0.000 1.170 168 L HN 0.497 nan 8.230 nan 0.000 0.442 169 N N 6.181 124.987 118.700 0.177 0.000 2.518 169 N HA 0.199 4.953 4.740 0.023 0.000 0.266 169 N C -2.372 173.248 175.510 0.183 0.000 1.196 169 N CA -1.168 51.974 53.050 0.153 0.000 0.947 169 N CB 0.432 39.014 38.487 0.158 0.000 1.098 169 N HN 0.450 nan 8.380 nan 0.000 0.450 170 P HA 0.041 nan 4.420 nan 0.000 0.266 170 P C -0.691 176.686 177.300 0.128 0.000 1.193 170 P CA 0.465 63.564 63.100 -0.002 0.000 0.770 170 P CB 0.326 32.015 31.700 -0.018 0.000 0.836 171 F N -1.674 118.324 119.950 0.079 0.000 2.831 171 F HA 0.776 5.317 4.527 0.024 0.000 0.318 171 F C -1.344 174.505 175.800 0.082 0.000 1.174 171 F CA -0.832 57.228 58.000 0.100 0.000 0.918 171 F CB 0.682 39.821 39.000 0.231 0.000 1.364 171 F HN 0.077 nan 8.300 nan 0.000 0.475 172 T N 1.849 116.705 114.554 0.503 0.000 2.916 172 T HA 0.641 5.005 4.350 0.023 0.000 0.305 172 T C -1.341 173.590 174.700 0.385 0.000 1.119 172 T CA -0.636 61.660 62.100 0.326 0.000 1.008 172 T CB 1.850 70.804 68.868 0.143 0.000 1.129 172 T HN 0.681 nan 8.240 nan 0.000 0.480 173 L N 3.200 124.610 121.223 0.313 0.000 2.295 173 L HA 0.465 4.819 4.340 0.023 0.000 0.281 173 L C 0.318 177.367 176.870 0.298 0.000 1.018 173 L CA -0.647 54.324 54.840 0.219 0.000 0.841 173 L CB 0.651 42.684 42.059 -0.042 0.000 1.218 173 L HN 0.608 nan 8.230 nan 0.000 0.424 174 N N 4.009 122.876 118.700 0.278 0.000 2.498 174 N HA -0.029 4.725 4.740 0.023 0.000 0.277 174 N C 0.156 175.839 175.510 0.288 0.000 1.208 174 N CA -0.412 52.767 53.050 0.215 0.000 1.029 174 N CB 0.551 39.132 38.487 0.155 0.000 1.403 174 N HN 0.628 nan 8.380 nan 0.000 0.500 175 D N 1.282 121.852 120.400 0.283 0.000 1.984 175 D HA -0.054 4.600 4.640 0.023 0.000 0.251 175 D C 0.809 177.217 176.300 0.180 0.000 1.191 175 D CA 0.227 54.420 54.000 0.322 0.000 0.951 175 D CB -0.069 40.889 40.800 0.263 0.000 1.290 175 D HN 0.311 nan 8.370 nan 0.000 0.517 176 T N 0.000 114.637 114.554 0.138 0.000 3.816 176 T HA 0.000 4.364 4.350 0.023 0.000 0.228 176 T CA 0.000 62.147 62.100 0.078 0.000 1.349 176 T CB 0.000 68.912 68.868 0.073 0.000 0.612 176 T HN 0.000 nan 8.240 nan 0.000 0.658