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 3al4_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 L N 0.071 121.279 121.223 -0.026 0.000 2.408 2 L HA 0.583 4.923 4.340 -0.000 0.000 0.215 2 L C 1.473 178.159 176.870 -0.306 0.000 1.081 2 L CA 1.141 55.881 54.840 -0.166 0.000 0.840 2 L CB -0.051 41.878 42.059 -0.216 0.000 1.002 2 L HN 0.181 nan 8.230 nan 0.000 0.468 3 F N -0.785 119.132 119.950 -0.054 0.000 2.695 3 F HA 0.395 4.922 4.527 -0.000 0.000 0.303 3 F C 1.821 177.592 175.800 -0.049 0.000 1.091 3 F CA 0.404 58.379 58.000 -0.042 0.000 1.300 3 F CB 0.048 39.016 39.000 -0.053 0.000 1.071 3 F HN 0.093 nan 8.300 nan 0.000 0.578 4 G N 0.401 109.217 108.800 0.027 0.000 2.189 4 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 4 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 4 G C 1.241 175.927 174.900 -0.357 0.000 0.975 4 G CA 0.564 45.631 45.100 -0.056 0.000 0.644 4 G HN 0.552 nan 8.290 nan 0.000 0.537 5 A N 0.044 122.620 122.820 -0.407 0.000 1.849 5 A HA 0.588 4.908 4.320 -0.000 0.000 0.214 5 A C 1.302 178.513 177.584 -0.623 0.000 1.269 5 A CA 0.982 52.512 52.037 -0.845 0.000 0.605 5 A CB -0.142 18.599 19.000 -0.431 0.000 0.937 5 A HN 0.768 nan 8.150 nan 0.000 0.461 6 I N 0.016 120.386 120.570 -0.333 0.000 2.598 6 I HA 0.243 4.412 4.170 -0.000 0.000 0.284 6 I C 1.242 177.232 176.117 -0.212 0.000 1.140 6 I CA 0.659 61.809 61.300 -0.249 0.000 1.420 6 I CB 0.573 38.478 38.000 -0.159 0.000 1.387 6 I HN 0.664 nan 8.210 nan 0.000 0.553 7 A N 4.378 127.077 122.820 -0.201 0.000 2.860 7 A HA -0.164 4.156 4.320 -0.000 0.000 0.267 7 A C 0.889 178.378 177.584 -0.159 0.000 1.421 7 A CA 1.061 53.009 52.037 -0.150 0.000 0.831 7 A CB -2.109 16.826 19.000 -0.109 0.000 1.041 7 A HN 1.007 nan 8.150 nan 0.000 0.623 8 G N -1.097 107.553 108.800 -0.250 0.000 3.267 8 G HA2 0.512 4.472 3.960 -0.000 0.000 0.200 8 G HA3 0.512 4.472 3.960 -0.000 0.000 0.200 8 G C 0.695 175.474 174.900 -0.202 0.000 1.603 8 G CA 0.279 45.233 45.100 -0.244 0.000 0.753 8 G HN 1.032 nan 8.290 nan 0.000 0.755 9 F N 0.371 120.257 119.950 -0.106 0.000 2.502 9 F HA 0.427 4.954 4.527 -0.000 0.000 0.298 9 F C 0.890 176.620 175.800 -0.117 0.000 1.111 9 F CA -0.310 57.618 58.000 -0.120 0.000 1.445 9 F CB -0.363 38.535 39.000 -0.171 0.000 1.081 9 F HN -0.127 nan 8.300 nan 0.000 0.558 10 I N 1.922 122.281 120.570 -0.352 0.000 2.313 10 I HA 0.158 4.327 4.170 -0.000 0.000 0.286 10 I C 0.628 176.634 176.117 -0.185 0.000 1.091 10 I CA -0.200 60.986 61.300 -0.189 0.000 1.216 10 I CB 0.824 38.658 38.000 -0.276 0.000 1.434 10 I HN 0.162 nan 8.210 nan 0.000 0.487 11 E N 3.814 123.964 120.200 -0.083 0.000 2.110 11 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 11 E C 1.149 177.701 176.600 -0.080 0.000 0.988 11 E CA 0.591 56.948 56.400 -0.071 0.000 0.804 11 E CB 0.192 29.881 29.700 -0.019 0.000 0.745 11 E HN 0.761 nan 8.360 nan 0.000 0.458 12 G N -0.334 108.423 108.800 -0.073 0.000 2.658 12 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 12 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 12 G C -0.635 174.164 174.900 -0.168 0.000 1.320 12 G CA -0.324 44.734 45.100 -0.071 0.000 0.933 12 G HN 0.160 nan 8.290 nan 0.000 0.476 13 G N -1.588 107.128 108.800 -0.140 0.000 2.521 13 G HA2 0.526 4.486 3.960 -0.000 0.000 0.323 13 G HA3 0.526 4.486 3.960 -0.000 0.000 0.323 13 G C -1.280 173.601 174.900 -0.032 0.000 1.211 13 G CA -0.640 44.323 45.100 -0.228 0.000 0.979 13 G HN 0.401 nan 8.290 nan 0.000 0.490 14 W N 1.355 122.598 121.300 -0.094 0.000 2.338 14 W HA 0.330 4.990 4.660 -0.000 0.000 0.315 14 W C 1.327 177.704 176.519 -0.236 0.000 1.005 14 W CA -1.106 56.123 57.345 -0.194 0.000 1.380 14 W CB 0.373 29.663 29.460 -0.283 0.000 1.235 14 W HN 0.733 nan 8.180 nan 0.000 0.409 15 T N -1.265 113.298 114.554 0.015 0.000 2.849 15 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 15 T C 1.977 176.602 174.700 -0.124 0.000 1.066 15 T CA 1.728 63.803 62.100 -0.042 0.000 1.130 15 T CB -0.111 68.742 68.868 -0.025 0.000 0.864 15 T HN 0.396 nan 8.240 nan 0.000 0.481 16 G N 0.989 109.606 108.800 -0.305 0.000 2.422 16 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 16 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 16 G C 0.731 175.371 174.900 -0.433 0.000 1.146 16 G CA 0.306 45.108 45.100 -0.497 0.000 0.769 16 G HN 0.605 nan 8.290 nan 0.000 0.547 17 M N 2.135 121.475 119.600 -0.433 0.000 2.193 17 M HA 0.344 4.824 4.480 -0.000 0.000 0.342 17 M C 0.625 176.926 176.300 0.001 0.000 1.413 17 M CA -0.296 54.963 55.300 -0.069 0.000 1.191 17 M CB 1.147 33.843 32.600 0.160 0.000 1.633 17 M HN 0.024 nan 8.290 nan 0.000 0.458 18 V N 0.865 120.790 119.914 0.020 0.000 3.159 18 V HA 0.304 4.424 4.120 -0.000 0.000 0.333 18 V C 0.274 176.371 176.094 0.005 0.000 1.424 18 V CA -0.125 62.180 62.300 0.009 0.000 1.125 18 V CB -0.109 31.716 31.823 0.003 0.000 1.075 18 V HN 0.731 nan 8.190 nan 0.000 0.482 19 D N 1.872 122.288 120.400 0.027 0.000 2.277 19 D HA 0.379 5.019 4.640 -0.000 0.000 0.209 19 D C 1.149 177.423 176.300 -0.042 0.000 0.970 19 D CA 1.670 55.678 54.000 0.013 0.000 0.874 19 D CB 1.174 42.012 40.800 0.063 0.000 0.982 19 D HN 0.666 nan 8.370 nan 0.000 0.504 20 G N -1.345 107.429 108.800 -0.044 0.000 2.682 20 G HA2 0.223 4.183 3.960 -0.000 0.000 0.303 20 G HA3 0.223 4.183 3.960 -0.000 0.000 0.303 20 G C -0.735 174.101 174.900 -0.107 0.000 1.341 20 G CA -0.592 44.423 45.100 -0.142 0.000 0.784 20 G HN -0.111 nan 8.290 nan 0.000 0.497 21 W N -0.388 120.714 121.300 -0.330 0.000 2.494 21 W HA 0.299 4.959 4.660 -0.000 0.000 0.286 21 W C 0.109 176.216 176.519 -0.686 0.000 1.218 21 W CA 0.382 57.350 57.345 -0.629 0.000 1.313 21 W CB -0.360 28.504 29.460 -0.994 0.000 1.105 21 W HN 0.337 nan 8.180 nan 0.000 0.561 22 Y N -0.719 119.690 120.300 0.182 0.000 2.499 22 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 22 Y C 0.678 176.568 175.900 -0.015 0.000 0.987 22 Y CA -0.850 57.266 58.100 0.027 0.000 1.044 22 Y CB 1.389 39.845 38.460 -0.008 0.000 1.245 22 Y HN -0.126 nan 8.280 nan 0.000 0.461 23 G N 0.258 109.091 108.800 0.054 0.000 2.494 23 G HA2 0.520 4.480 3.960 -0.000 0.000 0.308 23 G HA3 0.520 4.480 3.960 -0.000 0.000 0.308 23 G C -2.305 172.557 174.900 -0.063 0.000 1.263 23 G CA -0.885 44.190 45.100 -0.042 0.000 0.840 23 G HN 0.432 nan 8.290 nan 0.000 0.479 24 Y N -0.869 119.735 120.300 0.506 0.000 2.659 24 Y HA 0.759 5.309 4.550 -0.000 0.000 0.333 24 Y C -0.014 176.205 175.900 0.532 0.000 1.064 24 Y CA -0.975 57.451 58.100 0.544 0.000 1.141 24 Y CB 2.145 40.815 38.460 0.349 0.000 1.316 24 Y HN 0.612 nan 8.280 nan 0.000 0.509 25 H N 2.003 121.317 119.070 0.406 0.000 3.108 25 H HA 0.162 4.718 4.556 -0.000 0.000 0.301 25 H C -0.987 174.336 175.328 -0.008 0.000 1.139 25 H CA -0.596 55.418 56.048 -0.056 0.000 1.552 25 H CB 0.439 29.809 29.762 -0.653 0.000 1.663 25 H HN 0.984 nan 8.280 nan 0.000 0.517 26 H N 3.010 121.878 119.070 -0.337 0.000 2.603 26 H HA 0.197 4.753 4.556 -0.000 0.000 0.370 26 H C -0.653 174.391 175.328 -0.474 0.000 1.225 26 H CA -0.450 55.442 56.048 -0.260 0.000 1.410 26 H CB 1.855 31.528 29.762 -0.149 0.000 1.495 26 H HN 0.519 nan 8.280 nan 0.000 0.602 27 Q N 1.638 121.277 119.800 -0.269 0.000 3.112 27 Q HA 0.161 4.501 4.340 -0.000 0.000 0.300 27 Q C -1.298 174.655 176.000 -0.078 0.000 0.760 27 Q CA -0.387 55.249 55.803 -0.278 0.000 0.979 27 Q CB -0.327 28.298 28.738 -0.189 0.000 1.512 27 Q HN 0.935 nan 8.270 nan 0.000 0.378 28 N N -1.548 117.149 118.700 -0.005 0.000 2.681 28 N HA 0.264 5.003 4.740 -0.000 0.000 0.311 28 N C 0.269 175.766 175.510 -0.022 0.000 1.303 28 N CA -0.614 52.427 53.050 -0.014 0.000 0.926 28 N CB 0.710 39.174 38.487 -0.039 0.000 1.136 28 N HN 0.098 nan 8.380 nan 0.000 0.592 29 E N -0.870 119.309 120.200 -0.036 0.000 2.478 29 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 29 E C 0.712 177.299 176.600 -0.023 0.000 1.046 29 E CA 0.715 57.095 56.400 -0.033 0.000 0.870 29 E CB 0.008 29.683 29.700 -0.041 0.000 0.818 29 E HN 0.529 nan 8.360 nan 0.000 0.527 30 Q N -0.222 119.571 119.800 -0.011 0.000 2.247 30 Q HA 0.240 4.580 4.340 -0.000 0.000 0.204 30 Q C 0.258 176.274 176.000 0.027 0.000 0.872 30 Q CA 0.153 55.954 55.803 -0.002 0.000 0.951 30 Q CB 1.597 30.323 28.738 -0.019 0.000 1.099 30 Q HN 0.231 nan 8.270 nan 0.000 0.501 31 G N -1.128 107.687 108.800 0.024 0.000 2.331 31 G HA2 0.008 3.968 3.960 -0.000 0.000 0.402 31 G HA3 0.008 3.968 3.960 -0.000 0.000 0.402 31 G C -0.727 174.107 174.900 -0.109 0.000 1.275 31 G CA -0.538 44.561 45.100 -0.001 0.000 1.003 31 G HN 0.050 nan 8.290 nan 0.000 0.500 32 S N -1.507 114.043 115.700 -0.250 0.000 2.921 32 S HA 1.050 5.519 4.470 -0.000 0.000 0.315 32 S C 0.465 174.711 174.600 -0.589 0.000 1.087 32 S CA 0.682 58.475 58.200 -0.677 0.000 0.877 32 S CB 1.323 64.275 63.200 -0.413 0.000 1.340 32 S HN 2.722 nan 8.310 nan 0.000 0.622 33 G N -0.423 108.017 108.800 -0.600 0.000 2.357 33 G HA2 0.217 4.176 3.960 -0.000 0.000 0.643 33 G HA3 0.217 4.176 3.960 -0.000 0.000 0.643 33 G C -2.208 172.549 174.900 -0.240 0.000 1.358 33 G CA -1.055 43.890 45.100 -0.258 0.000 0.986 33 G HN 0.458 nan 8.290 nan 0.000 0.620 34 Y N -0.284 120.115 120.300 0.163 0.000 2.420 34 Y HA 0.735 5.285 4.550 -0.000 0.000 0.334 34 Y C 0.731 176.770 175.900 0.233 0.000 1.094 34 Y CA 0.018 58.240 58.100 0.203 0.000 1.126 34 Y CB 2.455 41.003 38.460 0.147 0.000 1.217 34 Y HN 1.198 nan 8.280 nan 0.000 0.462 35 A N 1.650 124.741 122.820 0.452 0.000 2.446 35 A HA 0.767 5.087 4.320 -0.000 0.000 0.282 35 A C -0.826 176.993 177.584 0.392 0.000 1.102 35 A CA -0.671 51.584 52.037 0.363 0.000 0.737 35 A CB 0.203 19.389 19.000 0.309 0.000 1.212 35 A HN 0.882 nan 8.150 nan 0.000 0.434 36 A N 2.180 125.168 122.820 0.280 0.000 2.440 36 A HA 0.486 4.806 4.320 -0.000 0.000 0.251 36 A C 0.149 177.870 177.584 0.227 0.000 1.089 36 A CA -0.119 52.050 52.037 0.219 0.000 0.779 36 A CB 0.041 19.120 19.000 0.131 0.000 1.022 36 A HN 0.807 nan 8.150 nan 0.000 0.492 37 D N 2.171 122.690 120.400 0.200 0.000 2.401 37 D HA 0.061 4.700 4.640 -0.000 0.000 0.254 37 D C 0.999 177.412 176.300 0.189 0.000 1.192 37 D CA 0.080 54.228 54.000 0.247 0.000 0.885 37 D CB 0.440 41.346 40.800 0.176 0.000 1.147 37 D HN 0.465 nan 8.370 nan 0.000 0.478 38 L N 4.311 125.636 121.223 0.171 0.000 1.973 38 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 38 L C 2.319 179.252 176.870 0.106 0.000 1.073 38 L CA 1.238 56.146 54.840 0.114 0.000 0.746 38 L CB -0.143 41.973 42.059 0.095 0.000 0.891 38 L HN 0.481 nan 8.230 nan 0.000 0.433 39 K N -1.097 119.372 120.400 0.114 0.000 2.097 39 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 39 K C 2.278 178.951 176.600 0.123 0.000 1.049 39 K CA 1.649 57.996 56.287 0.100 0.000 0.933 39 K CB -0.037 32.517 32.500 0.089 0.000 0.717 39 K HN 0.204 nan 8.250 nan 0.000 0.442 40 S N -0.406 115.388 115.700 0.157 0.000 2.345 40 S HA -0.107 4.362 4.470 -0.000 0.000 0.220 40 S C 1.790 176.593 174.600 0.338 0.000 1.031 40 S CA 1.896 60.216 58.200 0.201 0.000 0.996 40 S CB -0.412 62.897 63.200 0.181 0.000 0.882 40 S HN 0.445 nan 8.310 nan 0.000 0.445 41 T N 1.523 116.269 114.554 0.319 0.000 2.788 41 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 41 T C 1.912 176.663 174.700 0.085 0.000 1.044 41 T CA 1.698 63.918 62.100 0.200 0.000 1.139 41 T CB -0.424 68.443 68.868 -0.001 0.000 0.867 41 T HN 0.386 nan 8.240 nan 0.000 0.454 42 Q N 1.525 121.369 119.800 0.072 0.000 2.050 42 Q HA -0.063 4.276 4.340 -0.000 0.000 0.202 42 Q C 2.039 178.089 176.000 0.083 0.000 0.980 42 Q CA 1.747 57.570 55.803 0.034 0.000 0.840 42 Q CB -0.557 28.202 28.738 0.036 0.000 0.898 42 Q HN 0.446 nan 8.270 nan 0.000 0.424 43 N N -0.296 118.485 118.700 0.136 0.000 2.084 43 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 43 N C 1.440 177.099 175.510 0.248 0.000 1.030 43 N CA 1.660 54.806 53.050 0.161 0.000 0.849 43 N CB -0.482 38.097 38.487 0.152 0.000 1.012 43 N HN 0.397 nan 8.380 nan 0.000 0.423 44 A N 0.874 123.926 122.820 0.387 0.000 1.865 44 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 44 A C 2.216 180.101 177.584 0.501 0.000 1.191 44 A CA 1.231 53.640 52.037 0.621 0.000 0.623 44 A CB -0.890 18.695 19.000 0.976 0.000 0.826 44 A HN 0.273 nan 8.150 nan 0.000 0.444 45 I N -0.172 120.566 120.570 0.279 0.000 2.151 45 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 45 I C 2.046 178.223 176.117 0.101 0.000 1.080 45 I CA 1.779 63.126 61.300 0.077 0.000 1.339 45 I CB -0.596 37.288 38.000 -0.194 0.000 1.039 45 I HN 0.303 nan 8.210 nan 0.000 0.409 46 D N 0.705 121.153 120.400 0.079 0.000 2.104 46 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 46 D C 2.138 178.469 176.300 0.052 0.000 0.994 46 D CA 1.388 55.421 54.000 0.056 0.000 0.830 46 D CB -0.249 40.582 40.800 0.052 0.000 0.959 46 D HN 0.443 nan 8.370 nan 0.000 0.452 47 E N -0.077 120.161 120.200 0.064 0.000 2.107 47 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 47 E C 2.173 178.724 176.600 -0.081 0.000 0.982 47 E CA 0.229 56.619 56.400 -0.017 0.000 0.809 47 E CB 0.168 29.846 29.700 -0.036 0.000 0.756 47 E HN 0.207 nan 8.360 nan 0.000 0.459 48 I N 1.317 121.871 120.570 -0.027 0.000 2.315 48 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 48 I C 2.289 178.426 176.117 0.034 0.000 1.117 48 I CA 1.342 62.636 61.300 -0.010 0.000 1.404 48 I CB -1.299 36.810 38.000 0.182 0.000 1.071 48 I HN 0.095 nan 8.210 nan 0.000 0.419 49 T N 0.768 115.360 114.554 0.063 0.000 2.652 49 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 49 T C 1.758 176.467 174.700 0.015 0.000 1.039 49 T CA 2.091 64.217 62.100 0.043 0.000 1.153 49 T CB -0.470 68.420 68.868 0.037 0.000 0.863 49 T HN 0.308 nan 8.240 nan 0.000 0.428 50 N N 0.666 119.368 118.700 0.003 0.000 2.149 50 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 50 N C 1.787 177.286 175.510 -0.018 0.000 1.019 50 N CA 1.337 54.383 53.050 -0.007 0.000 0.857 50 N CB -0.096 38.385 38.487 -0.010 0.000 0.997 50 N HN 0.359 nan 8.380 nan 0.000 0.426 51 K N -0.152 120.226 120.400 -0.037 0.000 2.009 51 K HA -0.111 4.208 4.320 -0.000 0.000 0.210 51 K C 1.671 178.258 176.600 -0.022 0.000 1.049 51 K CA 1.517 57.776 56.287 -0.047 0.000 0.929 51 K CB -0.154 32.293 32.500 -0.088 0.000 0.714 51 K HN 0.033 nan 8.250 nan 0.000 0.440 52 V N 2.036 121.945 119.914 -0.008 0.000 2.343 52 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 52 V C 1.973 178.068 176.094 0.002 0.000 1.051 52 V CA 1.936 64.237 62.300 0.002 0.000 1.036 52 V CB -0.736 31.097 31.823 0.017 0.000 0.654 52 V HN 0.400 nan 8.190 nan 0.000 0.451 53 N N 0.293 118.994 118.700 0.002 0.000 2.166 53 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 53 N C 2.119 177.630 175.510 0.000 0.000 1.019 53 N CA 1.699 54.750 53.050 0.001 0.000 0.856 53 N CB -0.388 38.100 38.487 0.002 0.000 0.993 53 N HN 0.424 nan 8.380 nan 0.000 0.426 54 S N 0.203 115.902 115.700 -0.001 0.000 2.348 54 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 54 S C 2.200 176.804 174.600 0.006 0.000 1.033 54 S CA 0.882 59.082 58.200 0.001 0.000 1.010 54 S CB -0.406 62.792 63.200 -0.003 0.000 0.891 54 S HN 0.086 nan 8.310 nan 0.000 0.442 55 V N 1.874 121.791 119.914 0.005 0.000 2.453 55 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 55 V C 1.889 177.988 176.094 0.009 0.000 1.068 55 V CA 1.554 63.861 62.300 0.012 0.000 1.070 55 V CB -0.725 31.103 31.823 0.008 0.000 0.664 55 V HN 0.439 nan 8.190 nan 0.000 0.461 56 I N -1.004 119.567 120.570 0.001 0.000 2.512 56 I HA -0.059 4.111 4.170 -0.000 0.000 0.247 56 I C 2.576 178.688 176.117 -0.009 0.000 1.094 56 I CA 0.848 62.143 61.300 -0.008 0.000 1.427 56 I CB -0.385 37.609 38.000 -0.009 0.000 1.149 56 I HN 0.218 nan 8.210 nan 0.000 0.438 57 E N 1.571 121.770 120.200 -0.003 0.000 2.204 57 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 57 E C 1.537 178.139 176.600 0.002 0.000 0.990 57 E CA 0.962 57.361 56.400 -0.002 0.000 0.821 57 E CB 0.197 29.898 29.700 0.001 0.000 0.750 57 E HN 0.213 nan 8.360 nan 0.000 0.477 58 K N 0.172 120.577 120.400 0.009 0.000 2.525 58 K HA -0.039 4.281 4.320 -0.000 0.000 0.192 58 K C 0.798 177.411 176.600 0.022 0.000 1.029 58 K CA 0.082 56.381 56.287 0.019 0.000 1.029 58 K CB -0.239 32.279 32.500 0.030 0.000 0.814 58 K HN 0.089 nan 8.250 nan 0.000 0.503 59 M N 1.937 121.537 119.600 -0.000 0.000 3.028 59 M HA 0.141 4.621 4.480 -0.000 0.000 0.296 59 M C -0.927 175.351 176.300 -0.037 0.000 1.314 59 M CA -0.820 54.464 55.300 -0.027 0.000 1.383 59 M CB -0.262 32.294 32.600 -0.074 0.000 1.128 59 M HN -0.212 nan 8.290 nan 0.000 0.544 60 N N 1.960 120.651 118.700 -0.015 0.000 2.527 60 N HA 0.321 5.061 4.740 -0.000 0.000 0.236 60 N C -0.835 174.663 175.510 -0.019 0.000 0.999 60 N CA -0.111 52.931 53.050 -0.014 0.000 0.935 60 N CB 0.762 39.251 38.487 0.003 0.000 1.132 60 N HN 0.618 nan 8.380 nan 0.000 0.511 61 T N 0.488 115.016 114.554 -0.043 0.000 2.882 61 T HA 0.305 4.655 4.350 -0.000 0.000 0.287 61 T C 0.314 175.007 174.700 -0.013 0.000 1.014 61 T CA -0.803 61.264 62.100 -0.056 0.000 1.049 61 T CB 0.934 69.734 68.868 -0.113 0.000 1.001 61 T HN 0.273 nan 8.240 nan 0.000 0.525 62 Q N 0.603 120.400 119.800 -0.005 0.000 2.312 62 Q HA 0.286 4.625 4.340 -0.000 0.000 0.236 62 Q C -0.751 175.288 176.000 0.064 0.000 0.965 62 Q CA -0.486 55.344 55.803 0.045 0.000 0.894 62 Q CB 0.866 29.631 28.738 0.045 0.000 1.225 62 Q HN 0.788 nan 8.270 nan 0.000 0.478 63 F N 2.355 122.297 119.950 -0.012 0.000 2.462 63 F HA 0.131 4.658 4.527 0.000 0.000 0.360 63 F C -0.240 175.559 175.800 -0.002 0.000 1.134 63 F CA -0.014 57.979 58.000 -0.010 0.000 1.148 63 F CB 0.270 39.266 39.000 -0.008 0.000 1.147 63 F HN 0.307 nan 8.300 nan 0.000 0.550 64 T N 2.789 117.194 114.554 -0.247 0.000 2.909 64 T HA 0.723 5.073 4.350 -0.000 0.000 0.299 64 T C -0.629 173.930 174.700 -0.234 0.000 1.073 64 T CA -0.934 61.097 62.100 -0.115 0.000 0.999 64 T CB 1.735 70.585 68.868 -0.030 0.000 1.098 64 T HN 0.664 nan 8.240 nan 0.000 0.477 65 A N 2.516 125.278 122.820 -0.098 0.000 2.838 65 A HA 0.640 4.960 4.320 -0.000 0.000 0.337 65 A C 0.566 178.132 177.584 -0.029 0.000 1.383 65 A CA -0.759 51.226 52.037 -0.087 0.000 0.985 65 A CB -0.507 18.475 19.000 -0.029 0.000 1.157 65 A HN 1.270 nan 8.150 nan 0.000 0.497 66 V N 2.422 122.320 119.914 -0.026 0.000 3.032 66 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 66 V C 0.618 176.719 176.094 0.011 0.000 1.097 66 V CA 1.420 63.731 62.300 0.020 0.000 1.191 66 V CB 0.708 32.552 31.823 0.036 0.000 0.964 66 V HN 2.477 nan 8.190 nan 0.000 0.494 67 G N 4.899 113.718 108.800 0.032 0.000 3.338 67 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.686 67 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.686 67 G C -0.896 173.991 174.900 -0.021 0.000 1.053 67 G CA -0.202 44.909 45.100 0.018 0.000 0.852 67 G HN 0.976 nan 8.290 nan 0.000 0.545 68 K N 1.230 121.601 120.400 -0.047 0.000 2.433 68 K HA 0.624 4.943 4.320 -0.000 0.000 0.252 68 K C -0.196 176.159 176.600 -0.408 0.000 1.015 68 K CA -0.840 55.296 56.287 -0.252 0.000 0.860 68 K CB 2.396 34.701 32.500 -0.326 0.000 1.359 68 K HN 0.644 nan 8.250 nan 0.000 0.452 69 E N 0.981 120.804 120.200 -0.628 0.000 2.187 69 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 69 E C -1.200 174.959 176.600 -0.735 0.000 0.896 69 E CA -0.534 55.586 56.400 -0.468 0.000 0.766 69 E CB 1.185 30.748 29.700 -0.228 0.000 1.142 69 E HN 0.223 nan 8.360 nan 0.000 0.408 70 F N 1.624 121.575 119.950 0.002 0.000 2.565 70 F HA 0.272 4.799 4.527 -0.000 0.000 0.313 70 F C 0.373 176.170 175.800 -0.006 0.000 1.091 70 F CA -1.289 56.706 58.000 -0.008 0.000 0.915 70 F CB 1.252 40.245 39.000 -0.011 0.000 1.208 70 F HN 0.381 nan 8.300 nan 0.000 0.453 71 N N 0.471 119.258 118.700 0.145 0.000 2.379 71 N HA 0.063 4.803 4.740 -0.000 0.000 0.260 71 N C 1.074 176.597 175.510 0.021 0.000 1.254 71 N CA -0.305 52.780 53.050 0.058 0.000 0.958 71 N CB 0.023 38.482 38.487 -0.048 0.000 1.208 71 N HN 0.727 nan 8.380 nan 0.000 0.532 72 H N -0.957 118.147 119.070 0.056 0.000 2.489 72 H HA -0.046 4.509 4.556 -0.000 0.000 0.295 72 H C 0.756 176.102 175.328 0.030 0.000 1.082 72 H CA 1.012 57.083 56.048 0.039 0.000 1.295 72 H CB -0.234 29.544 29.762 0.027 0.000 1.380 72 H HN 0.436 nan 8.280 nan 0.000 0.548 73 L N 0.885 121.887 121.223 -0.369 0.000 2.741 73 L HA 0.177 4.517 4.340 -0.000 0.000 0.237 73 L C 0.303 177.111 176.870 -0.103 0.000 1.178 73 L CA 0.229 54.949 54.840 -0.200 0.000 0.973 73 L CB 0.289 42.188 42.059 -0.266 0.000 1.255 73 L HN 0.175 nan 8.230 nan 0.000 0.498 74 E N -0.597 119.564 120.200 -0.065 0.000 3.157 74 E HA 0.005 4.355 4.350 -0.000 0.000 0.203 74 E C 0.936 177.460 176.600 -0.126 0.000 0.982 74 E CA -0.143 56.222 56.400 -0.058 0.000 1.217 74 E CB 0.745 30.478 29.700 0.054 0.000 1.123 74 E HN -0.000 nan 8.360 nan 0.000 0.457 75 K N 1.371 121.720 120.400 -0.084 0.000 2.209 75 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 75 K C 1.688 178.196 176.600 -0.154 0.000 1.048 75 K CA 1.343 57.575 56.287 -0.090 0.000 0.940 75 K CB 0.140 32.620 32.500 -0.035 0.000 0.729 75 K HN 0.056 nan 8.250 nan 0.000 0.451 76 R N 0.197 120.604 120.500 -0.154 0.000 2.062 76 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 76 R C 2.335 178.493 176.300 -0.237 0.000 1.128 76 R CA 1.759 57.766 56.100 -0.155 0.000 0.960 76 R CB -0.525 29.710 30.300 -0.109 0.000 0.855 76 R HN 0.388 nan 8.270 nan 0.000 0.432 77 I N -1.154 119.211 120.570 -0.342 0.000 2.493 77 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 77 I C 2.206 177.813 176.117 -0.850 0.000 1.160 77 I CA 1.350 62.353 61.300 -0.496 0.000 1.445 77 I CB -0.496 37.224 38.000 -0.467 0.000 1.086 77 I HN 0.164 nan 8.210 nan 0.000 0.433 78 E N 2.058 121.668 120.200 -0.983 0.000 2.077 78 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 78 E C 1.819 178.249 176.600 -0.283 0.000 0.989 78 E CA 1.460 57.418 56.400 -0.736 0.000 0.800 78 E CB 0.040 29.562 29.700 -0.296 0.000 0.746 78 E HN 0.520 nan 8.360 nan 0.000 0.452 79 N N 0.782 119.347 118.700 -0.225 0.000 2.300 79 N HA -0.104 4.636 4.740 -0.000 0.000 0.179 79 N C 1.924 177.360 175.510 -0.124 0.000 1.016 79 N CA 0.411 53.383 53.050 -0.129 0.000 0.876 79 N CB -0.254 38.172 38.487 -0.101 0.000 0.979 79 N HN 0.247 nan 8.380 nan 0.000 0.432 80 L N 1.090 122.217 121.223 -0.160 0.000 1.989 80 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 80 L C 2.063 178.871 176.870 -0.104 0.000 1.071 80 L CA 1.558 56.322 54.840 -0.126 0.000 0.749 80 L CB -0.350 41.631 42.059 -0.131 0.000 0.890 80 L HN 0.142 nan 8.230 nan 0.000 0.431 81 N N 0.439 119.077 118.700 -0.103 0.000 2.104 81 N HA -0.307 4.433 4.740 -0.000 0.000 0.190 81 N C 1.879 177.383 175.510 -0.011 0.000 1.024 81 N CA 1.967 55.014 53.050 -0.006 0.000 0.853 81 N CB -0.187 38.380 38.487 0.133 0.000 1.008 81 N HN 0.233 nan 8.380 nan 0.000 0.424 82 K N 0.572 120.957 120.400 -0.024 0.000 2.097 82 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 82 K C 2.010 178.580 176.600 -0.050 0.000 1.049 82 K CA 1.213 57.489 56.287 -0.018 0.000 0.933 82 K CB -0.147 32.343 32.500 -0.017 0.000 0.717 82 K HN 0.163 nan 8.250 nan 0.000 0.442 83 K N 0.446 120.800 120.400 -0.077 0.000 2.057 83 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 83 K C 1.925 178.427 176.600 -0.164 0.000 1.050 83 K CA 1.236 57.463 56.287 -0.101 0.000 0.935 83 K CB -0.106 32.335 32.500 -0.098 0.000 0.715 83 K HN 0.088 nan 8.250 nan 0.000 0.439 84 V N 1.406 121.198 119.914 -0.204 0.000 2.626 84 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 84 V C 1.129 176.941 176.094 -0.471 0.000 1.067 84 V CA 2.102 64.157 62.300 -0.409 0.000 1.081 84 V CB -0.268 31.358 31.823 -0.328 0.000 0.686 84 V HN 0.380 nan 8.190 nan 0.000 0.468 85 D N -0.057 120.241 120.400 -0.170 0.000 2.123 85 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 85 D C 1.845 178.147 176.300 0.002 0.000 0.976 85 D CA 1.401 55.387 54.000 -0.023 0.000 0.831 85 D CB -0.264 40.556 40.800 0.034 0.000 0.974 85 D HN 0.455 nan 8.370 nan 0.000 0.469 86 D N -0.143 120.236 120.400 -0.035 0.000 2.224 86 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 86 D C 2.036 178.328 176.300 -0.013 0.000 0.965 86 D CA 0.805 54.801 54.000 -0.006 0.000 0.852 86 D CB -0.325 40.464 40.800 -0.020 0.000 0.947 86 D HN 0.233 nan 8.370 nan 0.000 0.494 87 G N -0.095 108.645 108.800 -0.099 0.000 2.404 87 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 87 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 87 G C 1.564 176.498 174.900 0.055 0.000 1.189 87 G CA -0.012 45.028 45.100 -0.100 0.000 0.789 87 G HN 0.267 nan 8.290 nan 0.000 0.533 88 F N -0.005 119.991 119.950 0.078 0.000 2.202 88 F HA -0.063 4.463 4.527 -0.000 0.000 0.301 88 F C 2.487 178.436 175.800 0.248 0.000 1.082 88 F CA 0.225 58.324 58.000 0.165 0.000 1.313 88 F CB -0.100 39.050 39.000 0.249 0.000 1.024 88 F HN 0.134 nan 8.300 nan 0.000 0.495 89 L N 0.574 122.003 121.223 0.345 0.000 2.046 89 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 89 L C 1.749 178.748 176.870 0.215 0.000 1.077 89 L CA 1.941 56.936 54.840 0.258 0.000 0.747 89 L CB -0.920 41.232 42.059 0.155 0.000 0.896 89 L HN -0.068 nan 8.230 nan 0.000 0.432 90 D N -0.487 120.001 120.400 0.146 0.000 2.149 90 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 90 D C 2.353 178.720 176.300 0.113 0.000 0.972 90 D CA 1.600 55.662 54.000 0.103 0.000 0.835 90 D CB -0.025 40.796 40.800 0.034 0.000 0.966 90 D HN 0.427 nan 8.370 nan 0.000 0.476 91 I N -0.485 120.133 120.570 0.080 0.000 2.142 91 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 91 I C 2.272 178.381 176.117 -0.014 0.000 1.078 91 I CA 1.067 62.351 61.300 -0.025 0.000 1.343 91 I CB -0.315 37.582 38.000 -0.170 0.000 1.046 91 I HN 0.078 nan 8.210 nan 0.000 0.405 92 W N 0.893 122.264 121.300 0.118 0.000 2.388 92 W HA -0.173 4.487 4.660 -0.000 0.000 0.294 92 W C 2.798 179.361 176.519 0.075 0.000 1.212 92 W CA 1.208 58.599 57.345 0.077 0.000 1.271 92 W CB -0.676 28.816 29.460 0.054 0.000 1.126 92 W HN 0.010 nan 8.180 nan 0.000 0.535 93 T N -0.479 114.263 114.554 0.313 0.000 2.674 93 T HA -0.315 4.034 4.350 -0.000 0.000 0.265 93 T C 1.348 176.159 174.700 0.184 0.000 1.039 93 T CA 1.703 63.930 62.100 0.212 0.000 1.150 93 T CB -0.869 68.104 68.868 0.174 0.000 0.864 93 T HN 0.142 nan 8.240 nan 0.000 0.427 94 Y N 2.581 122.921 120.300 0.067 0.000 2.145 94 Y HA -0.190 4.359 4.550 -0.000 0.000 0.286 94 Y C 2.264 178.182 175.900 0.030 0.000 1.145 94 Y CA 1.465 59.585 58.100 0.033 0.000 1.148 94 Y CB -0.493 37.972 38.460 0.007 0.000 0.981 94 Y HN 0.126 nan 8.280 nan 0.000 0.507 95 N N 0.225 118.982 118.700 0.096 0.000 2.120 95 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 95 N C 1.960 177.477 175.510 0.011 0.000 1.024 95 N CA 1.596 54.651 53.050 0.008 0.000 0.852 95 N CB -0.865 37.620 38.487 -0.004 0.000 1.003 95 N HN 0.497 nan 8.380 nan 0.000 0.424 96 A N 1.368 124.248 122.820 0.101 0.000 1.902 96 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 96 A C 2.047 179.635 177.584 0.008 0.000 1.181 96 A CA 1.230 53.321 52.037 0.090 0.000 0.623 96 A CB -0.337 18.744 19.000 0.136 0.000 0.818 96 A HN 0.155 nan 8.150 nan 0.000 0.443 97 E N -0.079 120.103 120.200 -0.029 0.000 2.051 97 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 97 E C 2.055 178.581 176.600 -0.125 0.000 0.991 97 E CA 0.806 57.164 56.400 -0.071 0.000 0.799 97 E CB -0.393 29.259 29.700 -0.081 0.000 0.748 97 E HN 0.463 nan 8.360 nan 0.000 0.449 98 L N 0.603 121.692 121.223 -0.224 0.000 2.093 98 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 98 L C 2.586 179.387 176.870 -0.115 0.000 1.085 98 L CA 0.825 55.530 54.840 -0.226 0.000 0.755 98 L CB -0.885 40.955 42.059 -0.366 0.000 0.904 98 L HN 0.180 nan 8.230 nan 0.000 0.435 99 L N -0.411 120.766 121.223 -0.076 0.000 2.012 99 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 99 L C 2.476 179.330 176.870 -0.027 0.000 1.073 99 L CA 1.627 56.447 54.840 -0.033 0.000 0.748 99 L CB -0.564 41.497 42.059 0.003 0.000 0.891 99 L HN -0.064 nan 8.230 nan 0.000 0.431 100 V N -0.355 119.544 119.914 -0.026 0.000 2.295 100 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 100 V C 2.571 178.649 176.094 -0.027 0.000 1.049 100 V CA 2.026 64.314 62.300 -0.020 0.000 1.024 100 V CB -0.565 31.248 31.823 -0.016 0.000 0.648 100 V HN 0.439 nan 8.190 nan 0.000 0.447 101 L N -0.316 120.883 121.223 -0.040 0.000 1.989 101 L HA -0.225 4.114 4.340 -0.000 0.000 0.211 101 L C 2.574 179.426 176.870 -0.031 0.000 1.071 101 L CA 2.117 56.934 54.840 -0.038 0.000 0.749 101 L CB -0.836 41.191 42.059 -0.054 0.000 0.890 101 L HN 0.434 nan 8.230 nan 0.000 0.431 102 L N -1.050 120.151 121.223 -0.036 0.000 2.083 102 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 102 L C 2.434 179.294 176.870 -0.016 0.000 1.083 102 L CA 1.722 56.546 54.840 -0.026 0.000 0.752 102 L CB -0.494 41.547 42.059 -0.030 0.000 0.899 102 L HN 0.112 nan 8.230 nan 0.000 0.433 103 E N 0.320 120.510 120.200 -0.017 0.000 2.112 103 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 103 E C 2.062 178.655 176.600 -0.011 0.000 0.979 103 E CA 0.806 57.197 56.400 -0.015 0.000 0.814 103 E CB -0.456 29.233 29.700 -0.017 0.000 0.762 103 E HN 0.584 nan 8.360 nan 0.000 0.460 104 N N 1.338 120.032 118.700 -0.010 0.000 2.223 104 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 104 N C 1.653 177.166 175.510 0.005 0.000 1.016 104 N CA 0.813 53.860 53.050 -0.004 0.000 0.863 104 N CB -0.109 38.372 38.487 -0.010 0.000 0.983 104 N HN 0.352 nan 8.380 nan 0.000 0.429 105 E N 1.013 121.215 120.200 0.002 0.000 2.216 105 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 105 E C 1.460 178.077 176.600 0.029 0.000 0.988 105 E CA 0.414 56.820 56.400 0.010 0.000 0.834 105 E CB 0.211 29.910 29.700 -0.002 0.000 0.772 105 E HN 0.306 nan 8.360 nan 0.000 0.479 106 R N -0.218 120.297 120.500 0.026 0.000 2.119 106 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 106 R C 2.333 178.671 176.300 0.063 0.000 1.088 106 R CA 1.442 57.569 56.100 0.046 0.000 0.984 106 R CB -0.117 30.197 30.300 0.022 0.000 0.884 106 R HN 0.106 nan 8.270 nan 0.000 0.447 107 T N 1.797 116.370 114.554 0.032 0.000 2.777 107 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 107 T C 1.895 176.672 174.700 0.129 0.000 1.040 107 T CA 0.913 63.030 62.100 0.028 0.000 1.141 107 T CB -0.062 68.813 68.868 0.011 0.000 0.868 107 T HN 0.110 nan 8.240 nan 0.000 0.444 108 L N 0.855 122.148 121.223 0.117 0.000 2.056 108 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 108 L C 2.407 179.357 176.870 0.134 0.000 1.078 108 L CA 1.154 56.069 54.840 0.125 0.000 0.749 108 L CB -0.599 41.490 42.059 0.050 0.000 0.901 108 L HN 0.153 nan 8.230 nan 0.000 0.433 109 D N -0.854 119.628 120.400 0.138 0.000 2.178 109 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 109 D C 1.856 178.272 176.300 0.193 0.000 0.980 109 D CA 1.066 55.195 54.000 0.214 0.000 0.842 109 D CB -0.114 40.815 40.800 0.214 0.000 0.948 109 D HN 0.330 nan 8.370 nan 0.000 0.472 110 Y N 1.156 121.446 120.300 -0.016 0.000 2.163 110 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 110 Y C 2.400 178.170 175.900 -0.216 0.000 1.136 110 Y CA 1.730 59.741 58.100 -0.148 0.000 1.147 110 Y CB -0.199 38.131 38.460 -0.217 0.000 0.987 110 Y HN 0.086 nan 8.280 nan 0.000 0.509 111 H N -0.687 118.374 119.070 -0.015 0.000 2.326 111 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 111 H C 1.871 177.089 175.328 -0.182 0.000 1.081 111 H CA 1.709 57.717 56.048 -0.067 0.000 1.334 111 H CB -0.588 29.168 29.762 -0.010 0.000 1.385 111 H HN 0.417 nan 8.280 nan 0.000 0.504 112 D N 0.369 120.766 120.400 -0.006 0.000 2.133 112 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 112 D C 2.443 178.576 176.300 -0.279 0.000 0.997 112 D CA 1.495 55.455 54.000 -0.066 0.000 0.840 112 D CB -0.126 40.725 40.800 0.085 0.000 0.947 112 D HN 0.179 nan 8.370 nan 0.000 0.452 113 S N -0.493 114.859 115.700 -0.581 0.000 2.348 113 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 113 S C 1.814 175.977 174.600 -0.727 0.000 1.033 113 S CA 1.440 58.944 58.200 -1.159 0.000 1.010 113 S CB -0.375 62.012 63.200 -1.354 0.000 0.891 113 S HN 0.255 nan 8.310 nan 0.000 0.442 114 N N 1.160 119.431 118.700 -0.714 0.000 2.149 114 N HA -0.072 4.667 4.740 -0.000 0.000 0.188 114 N C 1.791 176.926 175.510 -0.625 0.000 1.019 114 N CA 1.375 53.977 53.050 -0.748 0.000 0.857 114 N CB -0.937 36.885 38.487 -1.109 0.000 0.997 114 N HN 0.318 nan 8.380 nan 0.000 0.426 115 V N 1.455 121.065 119.914 -0.506 0.000 2.237 115 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 115 V C 2.442 178.471 176.094 -0.107 0.000 1.046 115 V CA 1.728 63.872 62.300 -0.261 0.000 1.007 115 V CB -0.552 31.170 31.823 -0.169 0.000 0.638 115 V HN 0.270 nan 8.190 nan 0.000 0.445 116 K N 0.905 121.237 120.400 -0.114 0.000 2.089 116 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 116 K C 1.833 178.478 176.600 0.075 0.000 1.048 116 K CA 2.225 58.540 56.287 0.047 0.000 0.926 116 K CB -0.420 32.090 32.500 0.017 0.000 0.714 116 K HN 0.448 nan 8.250 nan 0.000 0.448 117 N N 0.202 118.849 118.700 -0.088 0.000 2.188 117 N HA -0.127 4.612 4.740 -0.000 0.000 0.184 117 N C 1.524 177.033 175.510 -0.002 0.000 1.018 117 N CA 1.037 54.048 53.050 -0.064 0.000 0.858 117 N CB -0.320 38.065 38.487 -0.169 0.000 0.989 117 N HN 0.131 nan 8.380 nan 0.000 0.426 118 L N 0.067 121.276 121.223 -0.024 0.000 2.046 118 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 118 L C 2.093 179.057 176.870 0.157 0.000 1.077 118 L CA 1.401 56.264 54.840 0.038 0.000 0.747 118 L CB -0.924 41.114 42.059 -0.035 0.000 0.896 118 L HN 0.192 nan 8.230 nan 0.000 0.432 119 Y N 0.077 120.439 120.300 0.103 0.000 2.145 119 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 119 Y C 2.511 178.524 175.900 0.189 0.000 1.145 119 Y CA 1.973 60.204 58.100 0.217 0.000 1.148 119 Y CB -0.005 38.607 38.460 0.254 0.000 0.981 119 Y HN 0.204 nan 8.280 nan 0.000 0.507 120 E N 0.648 121.003 120.200 0.259 0.000 2.077 120 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 120 E C 2.155 178.751 176.600 -0.007 0.000 0.989 120 E CA 1.385 57.859 56.400 0.124 0.000 0.800 120 E CB -0.328 29.458 29.700 0.143 0.000 0.746 120 E HN 0.499 nan 8.360 nan 0.000 0.452 121 K N 0.734 121.136 120.400 0.004 0.000 2.147 121 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 121 K C 2.061 178.605 176.600 -0.094 0.000 1.049 121 K CA 0.958 57.230 56.287 -0.026 0.000 0.936 121 K CB 0.142 32.649 32.500 0.012 0.000 0.722 121 K HN -0.069 nan 8.250 nan 0.000 0.446 122 V N 0.978 120.809 119.914 -0.139 0.000 2.407 122 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 122 V C 2.523 178.294 176.094 -0.539 0.000 1.041 122 V CA 1.568 63.675 62.300 -0.321 0.000 1.040 122 V CB -0.454 31.171 31.823 -0.329 0.000 0.671 122 V HN 0.368 nan 8.190 nan 0.000 0.455 123 R N 0.910 121.122 120.500 -0.481 0.000 2.066 123 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 123 R C 2.188 178.355 176.300 -0.222 0.000 1.131 123 R CA 1.804 57.676 56.100 -0.381 0.000 0.955 123 R CB -0.345 29.884 30.300 -0.119 0.000 0.851 123 R HN 0.627 nan 8.270 nan 0.000 0.432 124 S N -0.380 115.228 115.700 -0.153 0.000 2.786 124 S HA -0.006 4.464 4.470 -0.000 0.000 0.223 124 S C 1.270 175.778 174.600 -0.153 0.000 0.956 124 S CA 0.156 58.287 58.200 -0.116 0.000 0.961 124 S CB 0.467 63.626 63.200 -0.067 0.000 0.784 124 S HN 0.395 nan 8.310 nan 0.000 0.519 125 Q N 0.114 119.781 119.800 -0.221 0.000 2.652 125 Q HA 0.386 4.726 4.340 -0.000 0.000 0.211 125 Q C -0.291 175.529 176.000 -0.300 0.000 0.858 125 Q CA -0.079 55.581 55.803 -0.239 0.000 0.895 125 Q CB 0.243 28.817 28.738 -0.274 0.000 1.194 125 Q HN 0.589 nan 8.270 nan 0.000 0.645 126 L N 2.305 123.254 121.223 -0.457 0.000 2.418 126 L HA 0.179 4.518 4.340 -0.000 0.000 0.274 126 L C 0.225 177.017 176.870 -0.130 0.000 1.135 126 L CA -0.062 54.593 54.840 -0.308 0.000 0.870 126 L CB 0.459 42.241 42.059 -0.461 0.000 1.154 126 L HN 0.129 nan 8.230 nan 0.000 0.462 127 K N 1.688 122.141 120.400 0.088 0.000 2.494 127 K HA 0.198 4.518 4.320 -0.000 0.000 0.244 127 K C 1.335 178.072 176.600 0.228 0.000 1.137 127 K CA -0.117 56.230 56.287 0.100 0.000 0.872 127 K CB 0.029 32.540 32.500 0.017 0.000 1.456 127 K HN 0.385 nan 8.250 nan 0.000 0.435 128 N N 1.366 120.308 118.700 0.404 0.000 2.354 128 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 128 N C 0.820 176.612 175.510 0.470 0.000 1.021 128 N CA 0.777 54.109 53.050 0.470 0.000 0.887 128 N CB -0.206 38.649 38.487 0.614 0.000 0.974 128 N HN 0.261 nan 8.380 nan 0.000 0.437 129 N N 0.425 119.365 118.700 0.399 0.000 2.609 129 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 129 N C 0.216 175.865 175.510 0.232 0.000 1.157 129 N CA 0.030 53.270 53.050 0.316 0.000 0.918 129 N CB 0.282 38.944 38.487 0.291 0.000 0.978 129 N HN 0.154 nan 8.380 nan 0.000 0.448 130 A N 0.873 123.726 122.820 0.056 0.000 2.566 130 A HA 0.481 4.801 4.320 -0.000 0.000 0.290 130 A C -1.544 175.904 177.584 -0.226 0.000 1.071 130 A CA -0.959 50.875 52.037 -0.338 0.000 0.658 130 A CB 1.236 19.977 19.000 -0.432 0.000 1.285 130 A HN 0.161 nan 8.150 nan 0.000 0.427 131 K N 0.637 120.847 120.400 -0.317 0.000 2.375 131 K HA 0.701 5.021 4.320 -0.000 0.000 0.249 131 K C -0.913 175.659 176.600 -0.047 0.000 0.942 131 K CA -0.609 55.632 56.287 -0.078 0.000 0.806 131 K CB 2.109 34.586 32.500 -0.038 0.000 1.227 131 K HN 0.608 nan 8.250 nan 0.000 0.430 132 E N 2.171 122.340 120.200 -0.052 0.000 2.338 132 E HA 0.067 4.417 4.350 -0.000 0.000 0.272 132 E C 0.481 176.981 176.600 -0.166 0.000 1.029 132 E CA -0.491 55.766 56.400 -0.240 0.000 0.872 132 E CB 0.790 30.375 29.700 -0.191 0.000 1.015 132 E HN 0.475 nan 8.360 nan 0.000 0.417 133 I N 1.251 121.701 120.570 -0.199 0.000 2.867 133 I HA 0.044 4.213 4.170 -0.000 0.000 0.265 133 I C 1.575 177.641 176.117 -0.084 0.000 1.162 133 I CA 1.185 62.426 61.300 -0.098 0.000 1.471 133 I CB -0.626 37.338 38.000 -0.060 0.000 1.123 133 I HN 0.886 nan 8.210 nan 0.000 0.440 134 G N 1.294 110.017 108.800 -0.129 0.000 2.253 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.209 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.209 134 G C 0.703 175.571 174.900 -0.053 0.000 0.997 134 G CA 0.241 45.269 45.100 -0.120 0.000 0.640 134 G HN 0.287 nan 8.290 nan 0.000 0.496 135 N N 1.316 120.017 118.700 0.002 0.000 2.327 135 N HA 0.415 5.155 4.740 -0.000 0.000 0.231 135 N C 1.568 177.169 175.510 0.151 0.000 1.130 135 N CA 1.022 54.127 53.050 0.090 0.000 0.845 135 N CB -0.503 38.037 38.487 0.088 0.000 1.073 135 N HN 1.502 nan 8.380 nan 0.000 0.496 136 G N -0.312 108.561 108.800 0.122 0.000 2.153 136 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 136 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 136 G C -0.073 174.985 174.900 0.262 0.000 0.994 136 G CA 0.418 45.669 45.100 0.252 0.000 0.698 136 G HN 0.442 nan 8.290 nan 0.000 0.521 137 C N -0.460 118.869 119.300 0.048 0.000 2.507 137 C HA 0.832 5.292 4.460 -0.000 0.000 0.319 137 C C 0.049 174.902 174.990 -0.228 0.000 1.208 137 C CA -1.118 57.932 59.018 0.054 0.000 1.619 137 C CB 0.968 28.798 27.740 0.149 0.000 2.230 137 C HN 0.296 nan 8.230 nan 0.000 0.492 138 F N 1.212 121.141 119.950 -0.036 0.000 2.483 138 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 138 F C 0.345 175.977 175.800 -0.280 0.000 1.064 138 F CA -0.620 57.249 58.000 -0.218 0.000 0.986 138 F CB 0.972 39.732 39.000 -0.400 0.000 1.218 138 F HN 0.524 nan 8.300 nan 0.000 0.484 139 E N 1.724 121.824 120.200 -0.167 0.000 2.191 139 E HA 0.386 4.736 4.350 -0.000 0.000 0.263 139 E C -1.575 174.795 176.600 -0.384 0.000 0.881 139 E CA -0.585 55.693 56.400 -0.203 0.000 0.757 139 E CB 0.861 30.486 29.700 -0.125 0.000 1.147 139 E HN 0.405 nan 8.360 nan 0.000 0.414 140 F N 3.259 123.135 119.950 -0.123 0.000 2.443 140 F HA 0.140 4.667 4.527 -0.000 0.000 0.353 140 F C 0.707 176.425 175.800 -0.136 0.000 1.101 140 F CA 0.051 57.974 58.000 -0.127 0.000 1.226 140 F CB 0.534 39.500 39.000 -0.057 0.000 1.140 140 F HN 0.645 nan 8.300 nan 0.000 0.557 141 Y N -0.324 120.117 120.300 0.235 0.000 2.517 141 Y HA -0.021 4.529 4.550 -0.000 0.000 0.281 141 Y C 0.609 176.594 175.900 0.142 0.000 1.125 141 Y CA -0.218 57.956 58.100 0.123 0.000 1.283 141 Y CB 0.041 38.519 38.460 0.030 0.000 1.042 141 Y HN 0.546 nan 8.280 nan 0.000 0.547 142 H N -0.561 118.648 119.070 0.233 0.000 2.587 142 H HA 0.317 4.873 4.556 -0.000 0.000 0.325 142 H C -0.564 174.786 175.328 0.037 0.000 1.012 142 H CA -1.240 54.875 56.048 0.112 0.000 1.213 142 H CB 0.717 30.534 29.762 0.091 0.000 1.431 142 H HN -0.282 nan 8.280 nan 0.000 0.492 143 K N 4.168 124.405 120.400 -0.273 0.000 2.404 143 K HA -0.067 4.253 4.320 -0.000 0.000 0.271 143 K C -0.637 175.553 176.600 -0.684 0.000 1.130 143 K CA 0.221 56.297 56.287 -0.351 0.000 1.181 143 K CB -0.347 32.050 32.500 -0.171 0.000 0.840 143 K HN 0.617 nan 8.250 nan 0.000 0.483 144 c N 6.428 124.603 118.600 -0.709 0.000 2.301 144 c HA 0.155 4.725 4.570 -0.000 0.000 0.313 144 c C 0.301 174.124 174.090 -0.445 0.000 1.121 144 c CA -0.965 54.903 56.329 -0.768 0.000 1.507 144 c CB -0.966 40.728 42.510 -1.359 0.000 1.975 144 c HN 0.825 nan 8.230 nan 0.000 0.425 145 D N 3.194 123.419 120.400 -0.292 0.000 2.348 145 D HA 0.019 4.658 4.640 -0.000 0.000 0.272 145 D C 0.999 177.185 176.300 -0.189 0.000 1.237 145 D CA -0.358 53.526 54.000 -0.193 0.000 1.042 145 D CB 0.207 40.923 40.800 -0.139 0.000 1.117 145 D HN 0.619 nan 8.370 nan 0.000 0.548 146 N N -1.214 117.391 118.700 -0.159 0.000 2.120 146 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 146 N C 1.626 177.039 175.510 -0.162 0.000 1.024 146 N CA 1.764 54.701 53.050 -0.189 0.000 0.852 146 N CB -0.172 38.214 38.487 -0.167 0.000 1.003 146 N HN 0.644 nan 8.380 nan 0.000 0.424 147 T N -2.340 112.139 114.554 -0.124 0.000 3.088 147 T HA -0.002 4.348 4.350 -0.000 0.000 0.259 147 T C 2.114 176.758 174.700 -0.093 0.000 1.122 147 T CA 0.151 62.192 62.100 -0.098 0.000 1.095 147 T CB -0.457 68.365 68.868 -0.078 0.000 0.930 147 T HN 0.314 nan 8.240 nan 0.000 0.508 148 c N 1.296 119.826 118.600 -0.116 0.000 2.500 148 c HA 0.203 4.773 4.570 -0.000 0.000 0.279 148 c C 2.619 176.668 174.090 -0.068 0.000 1.288 148 c CA 0.155 56.426 56.329 -0.097 0.000 1.710 148 c CB -1.160 41.249 42.510 -0.169 0.000 2.052 148 c HN 0.482 nan 8.230 nan 0.000 0.488 149 M N 0.743 120.258 119.600 -0.141 0.000 2.260 149 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 149 M C 1.812 178.047 176.300 -0.108 0.000 1.066 149 M CA 1.620 56.846 55.300 -0.123 0.000 1.082 149 M CB -1.447 31.045 32.600 -0.180 0.000 1.388 149 M HN 0.507 nan 8.290 nan 0.000 0.419 150 E N 0.326 120.469 120.200 -0.096 0.000 2.076 150 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 150 E C 2.019 178.602 176.600 -0.029 0.000 0.979 150 E CA 1.552 57.905 56.400 -0.078 0.000 0.807 150 E CB -0.011 29.648 29.700 -0.069 0.000 0.761 150 E HN 0.554 nan 8.360 nan 0.000 0.454 151 S N -0.540 115.167 115.700 0.012 0.000 2.420 151 S HA -0.170 4.300 4.470 -0.000 0.000 0.237 151 S C 1.987 176.681 174.600 0.156 0.000 1.023 151 S CA 1.339 59.581 58.200 0.070 0.000 0.991 151 S CB -0.535 62.687 63.200 0.036 0.000 0.792 151 S HN 0.103 nan 8.310 nan 0.000 0.488 152 V N 2.017 122.013 119.914 0.138 0.000 2.407 152 V HA 0.026 4.146 4.120 -0.000 0.000 0.245 152 V C 3.187 179.248 176.094 -0.055 0.000 1.041 152 V CA 1.881 64.207 62.300 0.044 0.000 1.040 152 V CB -1.528 30.280 31.823 -0.025 0.000 0.671 152 V HN 0.756 nan 8.190 nan 0.000 0.455 153 K N 1.053 121.371 120.400 -0.137 0.000 1.984 153 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 153 K C 1.766 178.372 176.600 0.011 0.000 1.046 153 K CA 2.072 58.273 56.287 -0.143 0.000 0.934 153 K CB -1.454 nan 32.500 nan 0.000 0.717 153 K HN 0.611 nan 8.250 nan 0.000 0.438 154 N N -0.585 118.122 118.700 0.011 0.000 2.513 154 N HA 0.058 4.798 4.740 -0.000 0.000 0.187 154 N C 1.258 176.796 175.510 0.045 0.000 1.056 154 N CA 1.254 54.324 53.050 0.034 0.000 0.907 154 N CB 0.065 38.565 38.487 0.022 0.000 0.954 154 N HN 0.757 nan 8.380 nan 0.000 0.445 155 G N -0.517 108.313 108.800 0.050 0.000 2.184 155 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 155 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 155 G C 0.256 175.200 174.900 0.073 0.000 0.975 155 G CA 0.810 45.944 45.100 0.056 0.000 0.642 155 G HN 0.480 nan 8.290 nan 0.000 0.536 156 T N -1.796 112.805 114.554 0.077 0.000 3.281 156 T HA 0.544 4.894 4.350 -0.000 0.000 0.359 156 T C -0.532 174.234 174.700 0.110 0.000 1.459 156 T CA -0.642 61.502 62.100 0.074 0.000 1.114 156 T CB 0.761 69.650 68.868 0.035 0.000 1.162 156 T HN 0.642 nan 8.240 nan 0.000 0.665 157 Y N 2.307 122.613 120.300 0.010 0.000 2.326 157 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 157 Y C -0.349 175.578 175.900 0.046 0.000 0.962 157 Y CA -1.268 56.847 58.100 0.024 0.000 1.167 157 Y CB 1.229 39.707 38.460 0.030 0.000 1.148 157 Y HN 0.627 nan 8.280 nan 0.000 0.463 158 D N 3.884 124.108 120.400 -0.293 0.000 2.351 158 D HA -0.019 4.621 4.640 -0.000 0.000 0.251 158 D C 0.205 176.436 176.300 -0.115 0.000 1.137 158 D CA 0.308 54.218 54.000 -0.151 0.000 0.879 158 D CB 0.712 41.407 40.800 -0.176 0.000 1.181 158 D HN 0.711 nan 8.370 nan 0.000 0.448 159 Y N 3.140 123.437 120.300 -0.005 0.000 2.490 159 Y HA 0.233 4.783 4.550 -0.000 0.000 0.285 159 Y C -1.362 174.555 175.900 0.029 0.000 1.117 159 Y CA -0.762 57.392 58.100 0.089 0.000 1.262 159 Y CB 0.135 38.663 38.460 0.113 0.000 1.043 159 Y HN 0.433 nan 8.280 nan 0.000 0.553 160 P HA 0.034 nan 4.420 nan 0.000 0.244 160 P C -0.395 176.795 177.300 -0.183 0.000 1.723 160 P CA 0.782 63.805 63.100 -0.129 0.000 1.110 160 P CB -0.021 31.648 31.700 -0.052 0.000 1.972 161 K N 0.135 120.376 120.400 -0.265 0.000 2.614 161 K HA 0.110 4.430 4.320 -0.000 0.000 0.190 161 K C 0.109 176.587 176.600 -0.204 0.000 1.255 161 K CA -0.545 55.583 56.287 -0.265 0.000 1.099 161 K CB -0.314 31.914 32.500 -0.454 0.000 1.023 161 K HN 0.200 nan 8.250 nan 0.000 0.576 162 Y N 0.000 120.124 120.300 -0.293 0.000 2.660 162 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 162 Y CA 0.000 57.992 58.100 -0.180 0.000 1.940 162 Y CB 0.000 38.341 38.460 -0.199 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758