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 1wmz_1_D DATA FIRST_RESID 1 DATA SEQUENCE NQcPTDWEAE GDHcYRFFNT LTTWENAHHE cVSYSCSTLN VRSDLVSVHS DATA SEQUENCE AAEQAYVFNY WRGIDSQAGQ LWIGLYDKYN EGDFIWTDGS KVGYTKWAGG DATA SEQUENCE QPDNWNNAED YGQFRHTEGG AWNDNSAAAQ AKYMcKLTFE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.505 175.510 -0.008 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.499 38.487 0.020 0.000 1.341 2 Q N -0.461 119.321 119.800 -0.031 0.000 2.186 2 Q HA 0.455 4.796 4.340 0.002 0.000 0.241 2 Q C -0.768 175.210 176.000 -0.035 0.000 0.849 2 Q CA -0.318 55.455 55.803 -0.050 0.000 1.053 2 Q CB 0.076 28.751 28.738 -0.106 0.000 1.146 2 Q HN 0.598 nan 8.270 nan 0.000 0.475 3 c N 2.017 120.635 118.600 0.030 0.000 2.604 3 c HA 0.359 4.930 4.570 0.002 0.000 0.396 3 c C -1.679 172.457 174.090 0.078 0.000 1.282 3 c CA -1.210 55.170 56.329 0.085 0.000 2.292 3 c CB 0.107 42.724 42.510 0.179 0.000 2.633 3 c HN 0.356 nan 8.230 nan 0.000 0.620 4 P HA 0.087 nan 4.420 nan 0.000 0.268 4 P C -0.228 177.214 177.300 0.237 0.000 1.208 4 P CA 0.269 63.400 63.100 0.053 0.000 0.777 4 P CB 0.161 31.773 31.700 -0.146 0.000 0.875 5 T N 2.965 117.644 114.554 0.208 0.000 2.891 5 T HA -0.063 4.288 4.350 0.002 0.000 0.296 5 T C 0.534 175.390 174.700 0.261 0.000 1.025 5 T CA 0.710 62.928 62.100 0.196 0.000 1.149 5 T CB -0.443 68.508 68.868 0.139 0.000 1.007 5 T HN 0.583 nan 8.240 nan 0.000 0.528 6 D N -0.199 120.291 120.400 0.150 0.000 3.046 6 D HA -0.135 4.506 4.640 0.002 0.000 0.210 6 D C -0.450 175.826 176.300 -0.039 0.000 1.124 6 D CA 1.055 55.076 54.000 0.034 0.000 0.986 6 D CB -1.110 39.661 40.800 -0.048 0.000 1.118 6 D HN 0.646 nan 8.370 nan 0.000 0.416 7 W N 1.218 122.518 121.300 -0.000 0.000 2.438 7 W HA 0.468 5.129 4.660 0.001 0.000 0.324 7 W C 0.875 177.417 176.519 0.039 0.000 1.119 7 W CA -0.412 56.951 57.345 0.030 0.000 1.221 7 W CB 0.743 30.227 29.460 0.041 0.000 1.253 7 W HN -0.283 nan 8.180 nan 0.000 0.555 8 E N 1.494 121.847 120.200 0.254 0.000 2.191 8 E HA 0.563 4.914 4.350 0.002 0.000 0.278 8 E C -0.555 176.209 176.600 0.273 0.000 0.972 8 E CA -0.753 55.722 56.400 0.126 0.000 0.804 8 E CB 1.711 31.300 29.700 -0.184 0.000 1.110 8 E HN 0.429 nan 8.360 nan 0.000 0.394 9 A N 2.422 125.351 122.820 0.181 0.000 2.309 9 A HA 0.480 4.801 4.320 0.002 0.000 0.298 9 A C -0.208 177.425 177.584 0.081 0.000 1.165 9 A CA -0.320 51.812 52.037 0.160 0.000 0.821 9 A CB 0.478 19.528 19.000 0.084 0.000 1.102 9 A HN 0.502 nan 8.150 nan 0.000 0.500 10 E N 1.835 122.078 120.200 0.072 0.000 2.334 10 E HA 0.491 4.842 4.350 0.002 0.000 0.280 10 E C 0.376 176.982 176.600 0.011 0.000 0.899 10 E CA 0.637 56.956 56.400 -0.134 0.000 0.813 10 E CB 0.635 29.851 29.700 -0.806 0.000 1.318 10 E HN 1.990 nan 8.360 nan 0.000 0.399 11 G N 4.518 113.307 108.800 -0.019 0.000 2.556 11 G HA2 -0.330 3.632 3.960 0.002 0.000 0.283 11 G HA3 -0.330 3.632 3.960 0.002 0.000 0.283 11 G C 0.361 175.244 174.900 -0.029 0.000 1.177 11 G CA 0.286 45.382 45.100 -0.006 0.000 0.978 11 G HN 0.589 nan 8.290 nan 0.000 0.554 12 D N 1.522 121.866 120.400 -0.095 0.000 2.328 12 D HA 0.229 4.870 4.640 0.002 0.000 0.221 12 D C 0.722 176.820 176.300 -0.337 0.000 1.072 12 D CA 0.613 54.470 54.000 -0.238 0.000 0.850 12 D CB -0.056 40.543 40.800 -0.334 0.000 0.922 12 D HN 0.469 nan 8.370 nan 0.000 0.516 13 H N -1.099 118.039 119.070 0.113 0.000 2.894 13 H HA 0.421 4.978 4.556 0.002 0.000 0.368 13 H C -0.419 174.945 175.328 0.059 0.000 1.181 13 H CA -0.581 55.490 56.048 0.038 0.000 1.146 13 H CB 1.569 31.210 29.762 -0.201 0.000 1.839 13 H HN -0.093 nan 8.280 nan 0.000 0.557 14 c N 1.804 120.471 118.600 0.110 0.000 2.493 14 c HA 0.609 5.180 4.570 0.002 0.000 0.326 14 c C -0.772 173.399 174.090 0.136 0.000 1.200 14 c CA -0.698 55.764 56.329 0.221 0.000 1.739 14 c CB -0.141 42.507 42.510 0.231 0.000 2.300 14 c HN 0.602 nan 8.230 nan 0.000 0.500 15 Y N 0.517 121.127 120.300 0.517 0.000 2.512 15 Y HA 0.754 5.305 4.550 0.002 0.000 0.348 15 Y C 0.127 176.211 175.900 0.307 0.000 0.990 15 Y CA -0.843 57.545 58.100 0.480 0.000 1.033 15 Y CB 1.333 40.087 38.460 0.489 0.000 1.259 15 Y HN 0.603 nan 8.280 nan 0.000 0.461 16 R N 2.252 122.802 120.500 0.082 0.000 2.515 16 R HA 0.420 4.761 4.340 0.002 0.000 0.278 16 R C -2.170 173.855 176.300 -0.459 0.000 1.107 16 R CA -0.649 55.188 56.100 -0.438 0.000 0.945 16 R CB 1.197 30.480 30.300 -1.695 0.000 1.219 16 R HN 0.616 nan 8.270 nan 0.000 0.434 17 F N 5.093 124.654 119.950 -0.649 0.000 2.410 17 F HA 0.480 5.009 4.527 0.003 0.000 0.348 17 F C -1.415 173.794 175.800 -0.986 0.000 1.106 17 F CA -0.587 56.953 58.000 -0.766 0.000 1.163 17 F CB 0.569 39.016 39.000 -0.921 0.000 1.129 17 F HN 0.404 nan 8.300 nan 0.000 0.516 18 F N 5.020 124.114 119.950 -1.426 0.000 2.403 18 F HA 0.256 4.783 4.527 0.001 0.000 0.355 18 F C 0.417 175.307 175.800 -1.516 0.000 1.119 18 F CA -0.828 56.360 58.000 -1.354 0.000 1.007 18 F CB 0.800 38.923 39.000 -1.462 0.000 1.194 18 F HN 0.403 nan 8.300 nan 0.000 0.443 19 N N 2.636 120.726 118.700 -1.018 0.000 3.303 19 N HA 0.156 4.898 4.740 0.002 0.000 0.304 19 N C -1.112 174.270 175.510 -0.212 0.000 1.302 19 N CA 0.189 52.866 53.050 -0.622 0.000 1.213 19 N CB 0.064 38.401 38.487 -0.250 0.000 1.481 19 N HN 0.491 nan 8.380 nan 0.000 0.546 20 T N 0.940 115.401 114.554 -0.154 0.000 2.971 20 T HA 0.331 4.682 4.350 0.002 0.000 0.304 20 T C 0.031 174.794 174.700 0.105 0.000 1.038 20 T CA -0.603 61.505 62.100 0.015 0.000 1.007 20 T CB 1.387 70.296 68.868 0.069 0.000 1.055 20 T HN 0.072 nan 8.240 nan 0.000 0.451 21 L N 2.732 124.016 121.223 0.101 0.000 2.410 21 L HA 0.567 4.908 4.340 0.002 0.000 0.273 21 L C 0.732 177.702 176.870 0.166 0.000 1.152 21 L CA 0.276 55.195 54.840 0.132 0.000 0.855 21 L CB 0.897 43.014 42.059 0.097 0.000 1.129 21 L HN 0.656 nan 8.230 nan 0.000 0.463 22 T N 0.605 115.306 114.554 0.245 0.000 2.739 22 T HA 0.369 4.720 4.350 0.002 0.000 0.303 22 T C -0.406 174.499 174.700 0.343 0.000 1.389 22 T CA -0.423 61.796 62.100 0.198 0.000 1.001 22 T CB 1.485 70.397 68.868 0.073 0.000 1.436 22 T HN 0.684 nan 8.240 nan 0.000 0.500 23 T N -0.236 114.411 114.554 0.155 0.000 2.813 23 T HA 0.209 4.561 4.350 0.002 0.000 0.297 23 T C 0.980 175.491 174.700 -0.315 0.000 1.036 23 T CA -0.259 61.904 62.100 0.104 0.000 1.044 23 T CB 0.569 69.420 68.868 -0.029 0.000 0.993 23 T HN 0.768 nan 8.240 nan 0.000 0.535 24 W N 1.000 121.645 121.300 -1.091 0.000 2.358 24 W HA -0.083 4.579 4.660 0.003 0.000 0.303 24 W C 2.439 178.462 176.519 -0.825 0.000 1.208 24 W CA 1.611 57.967 57.345 -1.648 0.000 1.274 24 W CB -0.104 28.237 29.460 -1.864 0.000 1.138 24 W HN 1.007 nan 8.180 nan 0.000 0.515 25 E N -0.012 120.001 120.200 -0.312 0.000 2.051 25 E HA -0.329 4.022 4.350 0.002 0.000 0.192 25 E C 1.929 178.377 176.600 -0.254 0.000 0.991 25 E CA 1.693 57.986 56.400 -0.178 0.000 0.799 25 E CB -0.519 29.131 29.700 -0.084 0.000 0.748 25 E HN 0.264 nan 8.360 nan 0.000 0.449 26 N N 0.045 118.564 118.700 -0.301 0.000 2.166 26 N HA -0.126 4.615 4.740 0.002 0.000 0.186 26 N C 1.564 176.803 175.510 -0.452 0.000 1.019 26 N CA 1.564 54.428 53.050 -0.310 0.000 0.856 26 N CB -0.197 38.141 38.487 -0.248 0.000 0.993 26 N HN 0.242 nan 8.380 nan 0.000 0.426 27 A N -0.531 121.897 122.820 -0.654 0.000 1.902 27 A HA -0.189 4.132 4.320 0.002 0.000 0.217 27 A C 2.108 179.271 177.584 -0.701 0.000 1.181 27 A CA 1.673 53.117 52.037 -0.988 0.000 0.623 27 A CB -1.203 17.250 19.000 -0.911 0.000 0.818 27 A HN 0.659 nan 8.150 nan 0.000 0.443 28 H N -1.594 116.959 119.070 -0.861 0.000 2.289 28 H HA -0.221 4.336 4.556 0.002 0.000 0.296 28 H C 2.180 177.221 175.328 -0.478 0.000 1.091 28 H CA 1.784 57.361 56.048 -0.785 0.000 1.274 28 H CB -0.163 28.984 29.762 -1.024 0.000 1.364 28 H HN 0.657 nan 8.280 nan 0.000 0.490 29 H N 0.030 118.871 119.070 -0.381 0.000 2.321 29 H HA -0.113 4.444 4.556 0.001 0.000 0.300 29 H C 2.346 177.500 175.328 -0.290 0.000 1.087 29 H CA 1.233 57.074 56.048 -0.346 0.000 1.319 29 H CB 0.187 29.762 29.762 -0.312 0.000 1.379 29 H HN 0.508 nan 8.280 nan 0.000 0.501 30 E N 0.425 120.491 120.200 -0.222 0.000 2.058 30 E HA -0.154 4.197 4.350 0.002 0.000 0.194 30 E C 2.591 179.142 176.600 -0.082 0.000 0.997 30 E CA 0.780 57.035 56.400 -0.241 0.000 0.801 30 E CB -0.533 28.942 29.700 -0.374 0.000 0.746 30 E HN 0.415 nan 8.360 nan 0.000 0.450 31 c N 0.320 118.910 118.600 -0.016 0.000 2.429 31 c HA -0.075 4.496 4.570 0.002 0.000 0.277 31 c C 2.881 177.076 174.090 0.175 0.000 1.262 31 c CA 0.410 56.869 56.329 0.216 0.000 1.733 31 c CB -0.933 41.667 42.510 0.150 0.000 2.010 31 c HN 0.201 nan 8.230 nan 0.000 0.483 32 V N 2.095 122.007 119.914 -0.004 0.000 2.568 32 V HA -0.193 3.928 4.120 0.002 0.000 0.253 32 V C 2.586 178.633 176.094 -0.080 0.000 1.072 32 V CA 2.359 64.621 62.300 -0.064 0.000 1.084 32 V CB -0.968 30.730 31.823 -0.208 0.000 0.676 32 V HN 0.788 nan 8.190 nan 0.000 0.469 33 S N -0.798 114.812 115.700 -0.150 0.000 2.500 33 S HA -0.176 4.295 4.470 0.002 0.000 0.239 33 S C 1.536 175.952 174.600 -0.305 0.000 0.989 33 S CA 1.128 59.170 58.200 -0.262 0.000 0.951 33 S CB -0.647 62.321 63.200 -0.386 0.000 0.759 33 S HN 0.682 nan 8.310 nan 0.000 0.523 34 Y N 1.936 122.268 120.300 0.053 0.000 2.468 34 Y HA 0.410 4.961 4.550 0.002 0.000 0.268 34 Y C 1.192 177.077 175.900 -0.026 0.000 1.177 34 Y CA -0.476 57.679 58.100 0.092 0.000 1.265 34 Y CB 0.013 38.664 38.460 0.318 0.000 1.103 34 Y HN 0.170 nan 8.280 nan 0.000 0.522 35 S N 0.133 115.857 115.700 0.041 0.000 2.579 35 S HA 0.151 4.622 4.470 0.002 0.000 0.275 35 S C -0.322 174.258 174.600 -0.034 0.000 1.345 35 S CA -0.423 57.759 58.200 -0.030 0.000 1.031 35 S CB 0.998 64.170 63.200 -0.046 0.000 0.892 35 S HN 0.382 nan 8.310 nan 0.000 0.529 36 C N 3.088 122.357 119.300 -0.052 0.000 2.571 36 C HA 0.436 4.897 4.460 0.002 0.000 0.343 36 C C 1.585 176.558 174.990 -0.028 0.000 1.082 36 C CA -0.493 58.506 59.018 -0.032 0.000 1.339 36 C CB -0.301 27.424 27.740 -0.025 0.000 1.893 36 C HN 1.055 nan 8.230 nan 0.000 0.445 37 S N 2.594 118.281 115.700 -0.022 0.000 2.402 37 S HA -0.164 4.307 4.470 0.002 0.000 0.229 37 S C 1.559 176.154 174.600 -0.007 0.000 1.021 37 S CA 1.938 60.128 58.200 -0.017 0.000 0.974 37 S CB -0.632 62.558 63.200 -0.017 0.000 0.800 37 S HN 1.005 nan 8.310 nan 0.000 0.484 38 T N 0.006 114.557 114.554 -0.004 0.000 2.995 38 T HA 0.210 4.561 4.350 0.002 0.000 0.269 38 T C 1.333 176.038 174.700 0.009 0.000 1.091 38 T CA 0.657 62.758 62.100 0.002 0.000 1.128 38 T CB -0.449 68.420 68.868 0.002 0.000 0.891 38 T HN 0.426 nan 8.240 nan 0.000 0.492 39 L N 0.632 121.863 121.223 0.014 0.000 2.959 39 L HA 0.370 4.711 4.340 0.002 0.000 0.259 39 L C -0.037 176.861 176.870 0.048 0.000 1.185 39 L CA -0.410 54.450 54.840 0.034 0.000 0.998 39 L CB -0.183 41.906 42.059 0.050 0.000 1.337 39 L HN 0.136 nan 8.230 nan 0.000 0.555 40 N N 0.170 118.882 118.700 0.020 0.000 2.735 40 N HA -0.140 4.602 4.740 0.002 0.000 0.248 40 N C -0.441 175.066 175.510 -0.005 0.000 1.083 40 N CA 0.450 53.508 53.050 0.013 0.000 0.703 40 N CB -1.461 37.044 38.487 0.029 0.000 1.005 40 N HN 0.062 nan 8.380 nan 0.000 0.550 41 V N 1.381 121.262 119.914 -0.054 0.000 2.370 41 V HA 0.353 4.475 4.120 0.002 0.000 0.279 41 V C 0.634 176.615 176.094 -0.187 0.000 1.029 41 V CA -0.617 61.563 62.300 -0.200 0.000 0.870 41 V CB 1.804 33.476 31.823 -0.252 0.000 0.984 41 V HN 0.057 nan 8.190 nan 0.000 0.451 42 R N 2.883 123.255 120.500 -0.215 0.000 2.295 42 R HA 0.585 4.926 4.340 0.002 0.000 0.324 42 R C -0.205 175.998 176.300 -0.161 0.000 0.968 42 R CA -0.302 55.716 56.100 -0.136 0.000 0.837 42 R CB 1.545 31.796 30.300 -0.081 0.000 1.133 42 R HN 0.634 nan 8.270 nan 0.000 0.450 43 S N 1.367 117.013 115.700 -0.089 0.000 2.509 43 S HA 0.569 5.040 4.470 0.002 0.000 0.297 43 S C -0.934 173.687 174.600 0.036 0.000 1.118 43 S CA -0.399 57.790 58.200 -0.018 0.000 1.074 43 S CB 1.016 64.277 63.200 0.101 0.000 1.038 43 S HN 0.569 nan 8.310 nan 0.000 0.498 44 D N 1.638 122.073 120.400 0.059 0.000 2.692 44 D HA 0.297 4.938 4.640 0.002 0.000 0.290 44 D C -0.912 175.406 176.300 0.030 0.000 1.281 44 D CA -0.529 53.493 54.000 0.036 0.000 0.804 44 D CB 1.026 41.829 40.800 0.005 0.000 1.331 44 D HN 0.527 nan 8.370 nan 0.000 0.432 45 L N 0.961 122.148 121.223 -0.060 0.000 2.483 45 L HA 0.119 4.461 4.340 0.002 0.000 0.276 45 L C 0.983 177.834 176.870 -0.032 0.000 1.213 45 L CA -0.227 54.576 54.840 -0.061 0.000 0.843 45 L CB 0.732 42.667 42.059 -0.207 0.000 1.107 45 L HN 0.203 nan 8.230 nan 0.000 0.487 46 V N 3.512 123.419 119.914 -0.011 0.000 2.617 46 V HA 0.035 4.156 4.120 0.002 0.000 0.304 46 V C 0.472 176.419 176.094 -0.245 0.000 1.040 46 V CA 0.011 62.272 62.300 -0.066 0.000 1.149 46 V CB 1.081 32.921 31.823 0.029 0.000 0.914 46 V HN 0.880 nan 8.190 nan 0.000 0.487 47 S N 5.994 121.384 115.700 -0.517 0.000 2.549 47 S HA 0.796 5.267 4.470 0.002 0.000 0.297 47 S C -0.845 173.081 174.600 -1.123 0.000 1.115 47 S CA -0.810 56.564 58.200 -1.376 0.000 1.059 47 S CB 1.902 64.266 63.200 -1.393 0.000 1.046 47 S HN 0.763 nan 8.310 nan 0.000 0.506 48 V N 3.256 122.397 119.914 -1.289 0.000 2.443 48 V HA 0.404 4.525 4.120 0.002 0.000 0.293 48 V C -0.263 175.666 176.094 -0.275 0.000 1.021 48 V CA -0.601 61.486 62.300 -0.355 0.000 0.848 48 V CB 1.174 33.197 31.823 0.334 0.000 0.998 48 V HN 1.039 nan 8.190 nan 0.000 0.424 49 H N 2.327 121.455 119.070 0.096 0.000 2.893 49 H HA 0.395 4.952 4.556 0.002 0.000 0.270 49 H C 0.618 175.967 175.328 0.035 0.000 1.095 49 H CA 0.629 56.772 56.048 0.158 0.000 1.186 49 H CB 1.206 31.026 29.762 0.096 0.000 1.562 49 H HN 0.730 nan 8.280 nan 0.000 0.536 50 S N -1.596 113.935 115.700 -0.281 0.000 2.615 50 S HA 0.493 4.964 4.470 0.002 0.000 0.268 50 S C 0.780 174.799 174.600 -0.968 0.000 1.146 50 S CA -0.285 57.603 58.200 -0.519 0.000 0.818 50 S CB 1.222 64.346 63.200 -0.127 0.000 1.111 50 S HN 0.014 nan 8.310 nan 0.000 0.465 51 A N 0.935 123.369 122.820 -0.644 0.000 1.972 51 A HA 0.346 4.667 4.320 0.002 0.000 0.219 51 A C 2.250 179.745 177.584 -0.149 0.000 1.169 51 A CA 1.978 53.813 52.037 -0.337 0.000 0.635 51 A CB -1.497 17.487 19.000 -0.027 0.000 0.810 51 A HN 1.635 nan 8.150 nan 0.000 0.446 52 A N -0.283 122.477 122.820 -0.100 0.000 1.873 52 A HA -0.162 4.159 4.320 0.002 0.000 0.215 52 A C 2.024 179.626 177.584 0.030 0.000 1.186 52 A CA 1.742 53.773 52.037 -0.010 0.000 0.616 52 A CB -0.495 18.504 19.000 -0.000 0.000 0.823 52 A HN 0.643 nan 8.150 nan 0.000 0.442 53 E N -0.785 119.406 120.200 -0.014 0.000 2.106 53 E HA -0.262 4.089 4.350 0.002 0.000 0.192 53 E C 2.144 178.840 176.600 0.160 0.000 0.984 53 E CA 1.297 57.736 56.400 0.065 0.000 0.806 53 E CB -0.109 29.619 29.700 0.046 0.000 0.750 53 E HN 0.623 nan 8.360 nan 0.000 0.458 54 Q N 0.745 120.597 119.800 0.087 0.000 2.045 54 Q HA -0.194 4.148 4.340 0.002 0.000 0.206 54 Q C 1.910 178.066 176.000 0.259 0.000 0.991 54 Q CA 2.464 58.403 55.803 0.227 0.000 0.851 54 Q CB -0.568 28.243 28.738 0.121 0.000 0.911 54 Q HN 0.310 nan 8.270 nan 0.000 0.418 55 A N -0.742 122.177 122.820 0.164 0.000 1.898 55 A HA -0.172 4.149 4.320 0.002 0.000 0.216 55 A C 2.063 179.791 177.584 0.239 0.000 1.181 55 A CA 1.447 53.603 52.037 0.198 0.000 0.620 55 A CB -1.180 17.891 19.000 0.118 0.000 0.819 55 A HN 0.672 nan 8.150 nan 0.000 0.442 56 Y N 0.655 121.012 120.300 0.093 0.000 2.097 56 Y HA -0.240 4.311 4.550 0.002 0.000 0.282 56 Y C 2.331 178.289 175.900 0.096 0.000 1.152 56 Y CA 2.308 60.427 58.100 0.031 0.000 1.136 56 Y CB -0.348 38.053 38.460 -0.098 0.000 0.975 56 Y HN 0.072 nan 8.280 nan 0.000 0.498 57 V N -0.019 120.023 119.914 0.215 0.000 2.307 57 V HA -0.282 3.840 4.120 0.002 0.000 0.245 57 V C 2.148 178.441 176.094 0.333 0.000 1.045 57 V CA 2.025 64.460 62.300 0.224 0.000 1.024 57 V CB -1.059 30.981 31.823 0.362 0.000 0.651 57 V HN 0.524 nan 8.190 nan 0.000 0.449 58 F N 1.976 122.176 119.950 0.418 0.000 2.095 58 F HA -0.208 4.321 4.527 0.002 0.000 0.298 58 F C 2.338 178.217 175.800 0.131 0.000 1.104 58 F CA 2.077 60.331 58.000 0.423 0.000 1.232 58 F CB -0.446 38.723 39.000 0.282 0.000 0.987 58 F HN 0.197 nan 8.300 nan 0.000 0.475 59 N N -0.590 118.125 118.700 0.027 0.000 2.120 59 N HA -0.230 4.512 4.740 0.002 0.000 0.188 59 N C 1.838 177.222 175.510 -0.210 0.000 1.024 59 N CA 1.458 54.414 53.050 -0.157 0.000 0.852 59 N CB -1.081 37.376 38.487 -0.050 0.000 1.003 59 N HN 0.415 nan 8.380 nan 0.000 0.424 60 Y N 0.680 120.752 120.300 -0.380 0.000 2.097 60 Y HA -0.225 4.326 4.550 0.001 0.000 0.282 60 Y C 2.230 177.904 175.900 -0.376 0.000 1.152 60 Y CA 1.261 59.116 58.100 -0.410 0.000 1.136 60 Y CB -1.041 37.084 38.460 -0.558 0.000 0.975 60 Y HN 0.173 nan 8.280 nan 0.000 0.498 61 W N 2.124 122.969 121.300 -0.757 0.000 2.315 61 W HA -0.222 4.439 4.660 0.002 0.000 0.323 61 W C 2.028 178.031 176.519 -0.860 0.000 1.233 61 W CA 2.541 59.213 57.345 -1.122 0.000 1.267 61 W CB -0.600 28.393 29.460 -0.779 0.000 1.160 61 W HN -0.050 nan 8.180 nan 0.000 0.474 62 R N 0.122 120.115 120.500 -0.846 0.000 2.276 62 R HA 0.074 4.416 4.340 0.002 0.000 0.203 62 R C 2.307 178.281 176.300 -0.542 0.000 1.017 62 R CA 1.068 56.601 56.100 -0.945 0.000 1.010 62 R CB -1.630 27.993 30.300 -1.130 0.000 0.900 62 R HN 0.418 nan 8.270 nan 0.000 0.469 63 G N 0.271 108.834 108.800 -0.393 0.000 2.534 63 G HA2 -0.113 3.849 3.960 0.002 0.000 0.217 63 G HA3 -0.113 3.849 3.960 0.002 0.000 0.217 63 G C 1.403 176.187 174.900 -0.193 0.000 1.128 63 G CA 0.207 45.167 45.100 -0.233 0.000 0.784 63 G HN 0.253 nan 8.290 nan 0.000 0.542 64 I N -0.794 119.625 120.570 -0.251 0.000 3.300 64 I HA 0.174 4.345 4.170 0.002 0.000 0.279 64 I C 0.006 176.052 176.117 -0.119 0.000 1.172 64 I CA -0.025 61.192 61.300 -0.139 0.000 1.431 64 I CB 0.542 38.496 38.000 -0.075 0.000 1.240 64 I HN -0.080 nan 8.210 nan 0.000 0.453 65 D N 0.476 120.733 120.400 -0.239 0.000 2.349 65 D HA 0.185 4.826 4.640 0.002 0.000 0.232 65 D C 0.494 176.600 176.300 -0.322 0.000 1.071 65 D CA -0.135 53.769 54.000 -0.160 0.000 0.832 65 D CB 1.234 42.043 40.800 0.015 0.000 1.086 65 D HN 0.070 nan 8.370 nan 0.000 0.504 66 S N 2.300 117.877 115.700 -0.206 0.000 2.578 66 S HA 0.145 4.616 4.470 0.002 0.000 0.231 66 S C 0.564 175.053 174.600 -0.186 0.000 0.994 66 S CA -0.502 57.564 58.200 -0.222 0.000 0.956 66 S CB -0.046 63.059 63.200 -0.157 0.000 0.870 66 S HN 0.469 nan 8.310 nan 0.000 0.494 67 Q N 1.506 121.214 119.800 -0.154 0.000 2.394 67 Q HA 0.589 4.930 4.340 0.002 0.000 0.248 67 Q C 0.041 175.869 176.000 -0.285 0.000 0.992 67 Q CA -0.219 55.495 55.803 -0.147 0.000 0.888 67 Q CB 0.694 29.393 28.738 -0.066 0.000 1.257 67 Q HN 0.496 nan 8.270 nan 0.000 0.462 68 A N 1.168 123.764 122.820 -0.374 0.000 2.520 68 A HA 0.532 4.854 4.320 0.002 0.000 0.245 68 A C 0.506 177.866 177.584 -0.374 0.000 1.072 68 A CA 0.887 52.457 52.037 -0.778 0.000 0.761 68 A CB -0.194 18.535 19.000 -0.452 0.000 1.004 68 A HN 0.809 nan 8.150 nan 0.000 0.499 69 G N 1.238 109.886 108.800 -0.254 0.000 2.333 69 G HA2 0.475 4.436 3.960 0.002 0.000 0.288 69 G HA3 0.475 4.436 3.960 0.002 0.000 0.288 69 G C -1.463 173.672 174.900 0.392 0.000 1.286 69 G CA -0.661 44.510 45.100 0.117 0.000 0.865 69 G HN 0.831 nan 8.290 nan 0.000 0.506 70 Q N -1.510 118.432 119.800 0.237 0.000 2.445 70 Q HA 0.832 5.173 4.340 0.002 0.000 0.281 70 Q C -1.152 174.670 176.000 -0.297 0.000 1.101 70 Q CA -0.724 55.146 55.803 0.112 0.000 0.833 70 Q CB 2.641 31.327 28.738 -0.087 0.000 1.416 70 Q HN 0.741 nan 8.270 nan 0.000 0.451 71 L N 0.578 121.438 121.223 -0.605 0.000 2.404 71 L HA 0.531 4.872 4.340 0.002 0.000 0.272 71 L C -1.842 174.770 176.870 -0.430 0.000 0.980 71 L CA -0.132 54.207 54.840 -0.835 0.000 0.836 71 L CB 0.873 41.976 42.059 -1.594 0.000 1.238 71 L HN 0.645 nan 8.230 nan 0.000 0.408 72 W N 6.499 127.727 121.300 -0.121 0.000 2.223 72 W HA 0.395 5.056 4.660 0.002 0.000 0.334 72 W C 0.536 177.000 176.519 -0.092 0.000 1.334 72 W CA -0.405 56.952 57.345 0.019 0.000 1.246 72 W CB 0.480 29.988 29.460 0.080 0.000 1.184 72 W HN 0.483 nan 8.180 nan 0.000 0.563 73 I N -0.395 120.360 120.570 0.308 0.000 3.264 73 I HA 0.762 4.933 4.170 0.002 0.000 0.309 73 I C 1.039 177.387 176.117 0.385 0.000 1.099 73 I CA -1.285 60.109 61.300 0.156 0.000 0.989 73 I CB 1.585 39.554 38.000 -0.051 0.000 1.250 73 I HN 0.513 nan 8.210 nan 0.000 0.478 74 G N 1.758 110.781 108.800 0.372 0.000 3.210 74 G HA2 0.209 4.170 3.960 0.002 0.000 0.220 74 G HA3 0.209 4.170 3.960 0.002 0.000 0.220 74 G C -0.012 175.267 174.900 0.631 0.000 1.200 74 G CA 0.007 45.360 45.100 0.422 0.000 0.834 74 G HN 0.383 nan 8.290 nan 0.000 0.524 75 L N 1.609 123.126 121.223 0.491 0.000 2.292 75 L HA 0.614 4.955 4.340 0.002 0.000 0.284 75 L C -0.473 176.661 176.870 0.440 0.000 1.065 75 L CA -1.197 53.741 54.840 0.164 0.000 0.806 75 L CB 0.576 42.422 42.059 -0.355 0.000 1.175 75 L HN 0.367 nan 8.230 nan 0.000 0.431 76 Y N 1.851 122.260 120.300 0.181 0.000 2.592 76 Y HA 0.486 5.037 4.550 0.002 0.000 0.334 76 Y C -0.897 174.803 175.900 -0.334 0.000 1.136 76 Y CA -1.082 56.977 58.100 -0.067 0.000 1.042 76 Y CB 1.457 39.753 38.460 -0.274 0.000 1.325 76 Y HN 0.602 nan 8.280 nan 0.000 0.457 77 D N 1.966 121.833 120.400 -0.888 0.000 2.599 77 D HA 0.038 4.679 4.640 0.002 0.000 0.249 77 D C 0.908 176.736 176.300 -0.785 0.000 1.313 77 D CA -0.351 53.013 54.000 -1.059 0.000 0.815 77 D CB 0.455 40.289 40.800 -1.609 0.000 1.077 77 D HN 0.799 nan 8.370 nan 0.000 0.492 78 K N 0.368 120.296 120.400 -0.787 0.000 2.089 78 K HA -0.241 4.080 4.320 0.002 0.000 0.210 78 K C 0.619 176.828 176.600 -0.652 0.000 1.048 78 K CA 1.452 57.330 56.287 -0.683 0.000 0.926 78 K CB -0.199 31.954 32.500 -0.578 0.000 0.714 78 K HN 0.227 nan 8.250 nan 0.000 0.448 79 Y N -0.895 119.193 120.300 -0.353 0.000 2.457 79 Y HA 0.174 4.725 4.550 0.002 0.000 0.263 79 Y C 0.074 175.846 175.900 -0.213 0.000 1.164 79 Y CA -0.553 57.416 58.100 -0.217 0.000 1.274 79 Y CB 0.716 39.074 38.460 -0.172 0.000 1.097 79 Y HN 0.102 nan 8.280 nan 0.000 0.523 80 N N 0.704 119.293 118.700 -0.185 0.000 2.932 80 N HA 0.021 4.762 4.740 0.002 0.000 0.242 80 N C -1.662 173.691 175.510 -0.262 0.000 1.351 80 N CA -0.297 52.652 53.050 -0.169 0.000 0.785 80 N CB 0.382 38.796 38.487 -0.122 0.000 1.501 80 N HN -0.048 nan 8.380 nan 0.000 0.584 81 E N 1.838 121.896 120.200 -0.237 0.000 2.480 81 E HA 0.396 4.747 4.350 0.002 0.000 0.258 81 E C 1.296 177.754 176.600 -0.237 0.000 0.984 81 E CA 1.882 58.119 56.400 -0.271 0.000 0.930 81 E CB -0.071 29.515 29.700 -0.189 0.000 0.936 81 E HN 0.758 nan 8.360 nan 0.000 0.466 82 G N 4.065 112.683 108.800 -0.303 0.000 2.199 82 G HA2 -0.295 3.666 3.960 0.002 0.000 0.254 82 G HA3 -0.295 3.666 3.960 0.002 0.000 0.254 82 G C 0.035 174.867 174.900 -0.113 0.000 0.982 82 G CA 0.217 45.220 45.100 -0.162 0.000 0.632 82 G HN 0.663 nan 8.290 nan 0.000 0.529 83 D N 0.268 120.532 120.400 -0.228 0.000 2.472 83 D HA 0.564 5.205 4.640 0.002 0.000 0.234 83 D C -0.021 176.162 176.300 -0.195 0.000 1.088 83 D CA -0.686 53.250 54.000 -0.107 0.000 0.882 83 D CB -0.188 40.559 40.800 -0.087 0.000 1.037 83 D HN 0.072 nan 8.370 nan 0.000 0.520 84 F N 3.651 123.598 119.950 -0.006 0.000 2.456 84 F HA 0.321 4.849 4.527 0.002 0.000 0.358 84 F C 0.883 176.634 175.800 -0.081 0.000 1.095 84 F CA -0.290 57.701 58.000 -0.016 0.000 1.216 84 F CB 0.530 39.629 39.000 0.165 0.000 1.125 84 F HN 0.261 nan 8.300 nan 0.000 0.549 85 I N -1.005 119.577 120.570 0.020 0.000 3.145 85 I HA 0.600 4.772 4.170 0.002 0.000 0.313 85 I C -1.586 174.610 176.117 0.132 0.000 1.122 85 I CA -1.311 60.007 61.300 0.029 0.000 0.987 85 I CB 2.019 40.073 38.000 0.090 0.000 1.236 85 I HN 0.427 nan 8.210 nan 0.000 0.453 86 W N 1.403 122.924 121.300 0.368 0.000 2.417 86 W HA 0.395 5.056 4.660 0.002 0.000 0.317 86 W C 1.586 178.303 176.519 0.330 0.000 1.121 86 W CA -0.336 57.204 57.345 0.324 0.000 1.208 86 W CB 1.767 31.378 29.460 0.253 0.000 1.253 86 W HN 0.715 nan 8.180 nan 0.000 0.533 87 T N -2.533 112.295 114.554 0.455 0.000 2.881 87 T HA -0.282 4.069 4.350 0.002 0.000 0.270 87 T C 1.074 175.914 174.700 0.233 0.000 1.068 87 T CA 1.758 63.981 62.100 0.205 0.000 1.131 87 T CB -0.230 68.529 68.868 -0.182 0.000 0.871 87 T HN 0.524 nan 8.240 nan 0.000 0.479 88 D N 1.145 121.686 120.400 0.235 0.000 2.349 88 D HA 0.204 4.845 4.640 0.002 0.000 0.224 88 D C 1.686 178.098 176.300 0.186 0.000 1.029 88 D CA 0.595 54.690 54.000 0.158 0.000 0.879 88 D CB -0.864 39.980 40.800 0.073 0.000 0.906 88 D HN 0.619 nan 8.370 nan 0.000 0.528 89 G N 0.163 109.125 108.800 0.271 0.000 2.179 89 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 89 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 89 G C 0.442 175.491 174.900 0.249 0.000 0.977 89 G CA 0.535 45.780 45.100 0.241 0.000 0.641 89 G HN 0.838 nan 8.290 nan 0.000 0.533 90 S N 0.135 116.011 115.700 0.293 0.000 2.593 90 S HA 0.621 5.092 4.470 0.002 0.000 0.269 90 S C 0.402 175.267 174.600 0.442 0.000 1.334 90 S CA -0.387 57.968 58.200 0.260 0.000 1.015 90 S CB 1.639 64.935 63.200 0.160 0.000 0.912 90 S HN 0.299 nan 8.310 nan 0.000 0.541 91 K N 1.140 121.722 120.400 0.303 0.000 2.270 91 K HA 0.279 4.600 4.320 0.002 0.000 0.276 91 K C -0.685 176.263 176.600 0.580 0.000 1.023 91 K CA -0.423 56.073 56.287 0.348 0.000 0.955 91 K CB 1.079 33.702 32.500 0.204 0.000 0.975 91 K HN 0.530 nan 8.250 nan 0.000 0.471 92 V N 3.504 123.711 119.914 0.488 0.000 2.387 92 V HA 0.103 4.224 4.120 0.002 0.000 0.260 92 V C 1.255 177.597 176.094 0.414 0.000 1.054 92 V CA 0.269 62.874 62.300 0.507 0.000 0.967 92 V CB 0.512 32.453 31.823 0.197 0.000 1.036 92 V HN 1.003 nan 8.190 nan 0.000 0.481 93 G N 3.499 112.600 108.800 0.502 0.000 2.687 93 G HA2 0.027 3.988 3.960 0.002 0.000 0.222 93 G HA3 0.027 3.988 3.960 0.002 0.000 0.222 93 G C 0.206 175.316 174.900 0.350 0.000 1.445 93 G CA -0.140 45.176 45.100 0.360 0.000 0.836 93 G HN 0.543 nan 8.290 nan 0.000 0.598 94 Y N 3.185 123.668 120.300 0.305 0.000 2.717 94 Y HA 0.371 4.922 4.550 0.002 0.000 0.330 94 Y C 0.512 176.517 175.900 0.176 0.000 1.217 94 Y CA 0.321 58.547 58.100 0.211 0.000 1.506 94 Y CB 0.478 39.084 38.460 0.243 0.000 1.268 94 Y HN 0.349 nan 8.280 nan 0.000 0.561 95 T N 3.482 117.557 114.554 -0.799 0.000 2.896 95 T HA 0.422 4.773 4.350 0.002 0.000 0.297 95 T C -0.864 172.771 174.700 -1.776 0.000 1.108 95 T CA -1.254 60.047 62.100 -1.331 0.000 1.004 95 T CB 1.910 70.295 68.868 -0.806 0.000 1.159 95 T HN 0.675 nan 8.240 nan 0.000 0.499 96 K N 1.166 120.143 120.400 -2.373 0.000 3.301 96 K HA 0.230 4.551 4.320 0.002 0.000 0.170 96 K C -1.299 174.552 176.600 -1.247 0.000 1.061 96 K CA -0.722 54.652 56.287 -1.522 0.000 0.807 96 K CB 0.426 32.234 32.500 -1.154 0.000 0.889 96 K HN 0.698 nan 8.250 nan 0.000 0.564 97 W N 1.614 122.494 121.300 -0.700 0.000 2.223 97 W HA 0.142 4.803 4.660 0.002 0.000 0.334 97 W C 0.985 177.369 176.519 -0.226 0.000 1.334 97 W CA -0.446 56.721 57.345 -0.296 0.000 1.246 97 W CB 0.448 29.788 29.460 -0.200 0.000 1.184 97 W HN 0.353 nan 8.180 nan 0.000 0.563 98 A N 3.321 126.235 122.820 0.156 0.000 2.466 98 A HA 0.411 4.733 4.320 0.002 0.000 0.238 98 A C 0.824 178.440 177.584 0.053 0.000 1.074 98 A CA 0.001 52.077 52.037 0.064 0.000 0.774 98 A CB -0.226 18.827 19.000 0.087 0.000 1.015 98 A HN 0.867 nan 8.150 nan 0.000 0.498 99 G N -0.331 108.469 108.800 0.000 0.000 2.224 99 G HA2 0.485 4.446 3.960 0.002 0.000 0.239 99 G HA3 0.485 4.446 3.960 0.002 0.000 0.239 99 G C 1.280 176.173 174.900 -0.013 0.000 1.240 99 G CA 0.490 45.583 45.100 -0.013 0.000 0.896 99 G HN 2.379 nan 8.290 nan 0.000 0.496 100 G N 1.199 109.983 108.800 -0.027 0.000 2.199 100 G HA2 -0.225 3.736 3.960 0.002 0.000 0.254 100 G HA3 -0.225 3.736 3.960 0.002 0.000 0.254 100 G C 0.372 175.241 174.900 -0.052 0.000 0.982 100 G CA 0.640 45.719 45.100 -0.036 0.000 0.632 100 G HN 0.846 nan 8.290 nan 0.000 0.529 101 Q N 0.571 120.339 119.800 -0.054 0.000 2.301 101 Q HA 0.575 4.916 4.340 0.002 0.000 0.267 101 Q C -2.539 173.194 176.000 -0.444 0.000 1.035 101 Q CA -1.929 53.797 55.803 -0.128 0.000 0.856 101 Q CB 2.294 31.083 28.738 0.085 0.000 1.337 101 Q HN 0.319 nan 8.270 nan 0.000 0.450 102 P HA 0.116 nan 4.420 nan 0.000 0.277 102 P C -0.291 176.841 177.300 -0.279 0.000 1.240 102 P CA -0.080 62.602 63.100 -0.697 0.000 0.798 102 P CB 0.826 31.856 31.700 -1.117 0.000 0.979 103 D N -0.264 120.087 120.400 -0.082 0.000 2.520 103 D HA -0.030 4.611 4.640 0.002 0.000 0.223 103 D C 0.345 176.710 176.300 0.108 0.000 1.186 103 D CA -0.423 53.598 54.000 0.035 0.000 0.821 103 D CB -1.097 39.769 40.800 0.110 0.000 1.072 103 D HN 0.249 nan 8.370 nan 0.000 0.518 104 N N 1.025 119.785 118.700 0.101 0.000 2.714 104 N HA -0.220 4.521 4.740 0.002 0.000 0.252 104 N C -0.718 174.873 175.510 0.134 0.000 1.014 104 N CA 0.367 53.472 53.050 0.093 0.000 0.735 104 N CB -1.507 36.987 38.487 0.011 0.000 0.924 104 N HN 0.521 nan 8.380 nan 0.000 0.540 105 W N 1.056 122.362 121.300 0.010 0.000 2.343 105 W HA -0.043 4.618 4.660 0.002 0.000 0.337 105 W C 0.577 177.106 176.519 0.017 0.000 1.320 105 W CA 0.619 57.973 57.345 0.016 0.000 1.290 105 W CB 0.146 29.627 29.460 0.034 0.000 1.206 105 W HN 0.464 nan 8.180 nan 0.000 0.565 106 N N 2.946 121.267 118.700 -0.632 0.000 2.708 106 N HA -0.339 4.402 4.740 0.002 0.000 0.251 106 N C 0.352 175.747 175.510 -0.192 0.000 1.123 106 N CA 1.731 54.527 53.050 -0.422 0.000 0.739 106 N CB -1.975 36.353 38.487 -0.266 0.000 1.113 106 N HN 0.625 nan 8.380 nan 0.000 0.561 107 N N -1.778 116.829 118.700 -0.155 0.000 2.710 107 N HA -0.270 4.471 4.740 0.002 0.000 0.249 107 N C 0.188 175.658 175.510 -0.067 0.000 1.059 107 N CA 1.330 54.320 53.050 -0.099 0.000 0.720 107 N CB -1.091 37.332 38.487 -0.106 0.000 0.983 107 N HN 0.697 nan 8.380 nan 0.000 0.544 108 A N -0.810 121.994 122.820 -0.027 0.000 2.661 108 A HA 0.246 4.567 4.320 0.002 0.000 0.278 108 A C -0.122 177.492 177.584 0.049 0.000 1.090 108 A CA -0.345 51.698 52.037 0.010 0.000 0.969 108 A CB 0.499 19.525 19.000 0.043 0.000 1.240 108 A HN 0.347 nan 8.150 nan 0.000 0.578 109 E N 0.931 121.156 120.200 0.042 0.000 2.102 109 E HA 0.347 4.698 4.350 0.002 0.000 0.263 109 E C -1.070 175.489 176.600 -0.069 0.000 0.894 109 E CA -0.406 56.040 56.400 0.077 0.000 0.746 109 E CB 1.014 30.826 29.700 0.186 0.000 1.129 109 E HN 0.187 nan 8.360 nan 0.000 0.416 110 D N 1.784 121.936 120.400 -0.414 0.000 2.527 110 D HA 0.081 4.723 4.640 0.002 0.000 0.224 110 D C -0.820 174.899 176.300 -0.968 0.000 1.217 110 D CA 0.159 53.674 54.000 -0.809 0.000 0.819 110 D CB 0.475 40.548 40.800 -1.212 0.000 1.061 110 D HN 0.379 nan 8.370 nan 0.000 0.515 111 Y N 0.383 120.685 120.300 0.003 0.000 2.338 111 Y HA 0.568 5.119 4.550 0.002 0.000 0.333 111 Y C 0.968 176.999 175.900 0.218 0.000 0.968 111 Y CA -1.332 56.592 58.100 -0.294 0.000 1.123 111 Y CB 2.010 39.980 38.460 -0.817 0.000 1.165 111 Y HN -0.219 nan 8.280 nan 0.000 0.452 112 G N 2.551 111.572 108.800 0.368 0.000 2.476 112 G HA2 0.557 4.518 3.960 0.002 0.000 0.269 112 G HA3 0.557 4.518 3.960 0.002 0.000 0.269 112 G C -1.114 174.065 174.900 0.465 0.000 1.195 112 G CA -0.440 44.861 45.100 0.335 0.000 0.843 112 G HN 0.656 nan 8.290 nan 0.000 0.545 113 Q N 0.293 120.265 119.800 0.287 0.000 2.472 113 Q HA 0.394 4.735 4.340 0.002 0.000 0.281 113 Q C -1.406 174.757 176.000 0.272 0.000 0.997 113 Q CA -0.975 54.944 55.803 0.194 0.000 0.828 113 Q CB 1.322 30.049 28.738 -0.018 0.000 1.443 113 Q HN 0.463 nan 8.270 nan 0.000 0.390 114 F N 1.299 121.247 119.950 -0.004 0.000 2.429 114 F HA 0.355 4.883 4.527 0.003 0.000 0.348 114 F C 1.062 177.016 175.800 0.256 0.000 1.109 114 F CA -0.833 57.281 58.000 0.191 0.000 1.232 114 F CB 0.945 40.120 39.000 0.292 0.000 1.157 114 F HN 0.311 nan 8.300 nan 0.000 0.564 115 R N 1.664 122.457 120.500 0.488 0.000 2.637 115 R HA 0.057 4.398 4.340 0.002 0.000 0.269 115 R C 1.314 178.023 176.300 0.681 0.000 1.089 115 R CA -0.530 55.840 56.100 0.451 0.000 1.177 115 R CB 0.398 30.829 30.300 0.218 0.000 1.091 115 R HN 0.696 nan 8.270 nan 0.000 0.540 116 H N -0.928 118.432 119.070 0.484 0.000 2.555 116 H HA 0.014 4.571 4.556 0.002 0.000 0.269 116 H C -0.001 175.486 175.328 0.264 0.000 0.988 116 H CA 0.411 56.624 56.048 0.275 0.000 1.178 116 H CB -0.024 29.723 29.762 -0.025 0.000 1.373 116 H HN 0.478 nan 8.280 nan 0.000 0.588 117 T N -1.644 112.791 114.554 -0.200 0.000 2.948 117 T HA 0.269 4.620 4.350 0.002 0.000 0.285 117 T C 0.129 174.713 174.700 -0.195 0.000 1.019 117 T CA -0.709 61.253 62.100 -0.229 0.000 1.013 117 T CB 2.080 70.762 68.868 -0.310 0.000 1.117 117 T HN 0.297 nan 8.240 nan 0.000 0.533 118 E N -0.021 120.059 120.200 -0.200 0.000 2.360 118 E HA -0.221 4.130 4.350 0.002 0.000 0.238 118 E C 0.898 177.257 176.600 -0.402 0.000 1.186 118 E CA 0.513 56.774 56.400 -0.232 0.000 0.719 118 E CB -1.929 27.667 29.700 -0.173 0.000 1.236 118 E HN 1.492 nan 8.360 nan 0.000 0.386 119 G N -1.220 107.182 108.800 -0.663 0.000 2.179 119 G HA2 -0.179 3.783 3.960 0.002 0.000 0.257 119 G HA3 -0.179 3.783 3.960 0.002 0.000 0.257 119 G C 0.793 174.789 174.900 -1.507 0.000 1.010 119 G CA 0.838 45.242 45.100 -1.160 0.000 0.736 119 G HN 1.499 nan 8.290 nan 0.000 0.513 120 G N -1.927 106.148 108.800 -1.208 0.000 2.130 120 G HA2 0.269 4.230 3.960 0.002 0.000 0.216 120 G HA3 0.269 4.230 3.960 0.002 0.000 0.216 120 G C 0.726 175.425 174.900 -0.335 0.000 0.999 120 G CA 0.916 45.685 45.100 -0.552 0.000 0.686 120 G HN 2.279 nan 8.290 nan 0.000 0.515 121 A N -0.125 122.561 122.820 -0.223 0.000 2.565 121 A HA 0.427 4.748 4.320 0.002 0.000 0.237 121 A C 0.685 178.367 177.584 0.164 0.000 1.053 121 A CA 0.483 52.445 52.037 -0.125 0.000 0.755 121 A CB 0.134 19.062 19.000 -0.119 0.000 0.980 121 A HN 0.705 nan 8.150 nan 0.000 0.506 122 W N 1.125 122.367 121.300 -0.096 0.000 2.251 122 W HA 0.518 5.179 4.660 0.003 0.000 0.329 122 W C 0.351 177.000 176.519 0.216 0.000 1.234 122 W CA -0.760 56.574 57.345 -0.018 0.000 1.228 122 W CB 0.246 29.436 29.460 -0.448 0.000 1.135 122 W HN 0.813 nan 8.180 nan 0.000 0.576 123 N N 1.391 120.387 118.700 0.493 0.000 2.242 123 N HA 0.224 4.965 4.740 0.002 0.000 0.292 123 N C -1.623 174.166 175.510 0.464 0.000 1.125 123 N CA -0.559 52.757 53.050 0.444 0.000 0.783 123 N CB 1.457 40.104 38.487 0.266 0.000 1.558 123 N HN 0.312 nan 8.380 nan 0.000 0.472 124 D N 1.147 121.778 120.400 0.384 0.000 2.210 124 D HA 0.349 4.991 4.640 0.002 0.000 0.249 124 D C -0.662 175.820 176.300 0.304 0.000 1.078 124 D CA -0.214 53.984 54.000 0.330 0.000 0.875 124 D CB 0.915 41.859 40.800 0.239 0.000 1.175 124 D HN 0.394 nan 8.370 nan 0.000 0.440 125 N N -0.225 118.705 118.700 0.385 0.000 2.697 125 N HA 0.322 5.063 4.740 0.002 0.000 0.272 125 N C -0.847 174.939 175.510 0.459 0.000 1.381 125 N CA -0.505 52.789 53.050 0.406 0.000 0.797 125 N CB 2.208 40.947 38.487 0.420 0.000 1.523 125 N HN 0.554 nan 8.380 nan 0.000 0.518 126 S N -0.547 115.412 115.700 0.431 0.000 2.681 126 S HA 0.559 5.030 4.470 0.002 0.000 0.270 126 S C 1.059 175.911 174.600 0.420 0.000 1.209 126 S CA 0.009 58.448 58.200 0.398 0.000 0.988 126 S CB 1.036 64.401 63.200 0.276 0.000 1.006 126 S HN 0.615 nan 8.310 nan 0.000 0.558 127 A N 0.004 123.007 122.820 0.304 0.000 2.168 127 A HA 0.382 4.704 4.320 0.002 0.000 0.215 127 A C 2.019 179.652 177.584 0.081 0.000 1.152 127 A CA 1.078 53.150 52.037 0.059 0.000 0.716 127 A CB -1.235 17.802 19.000 0.062 0.000 0.794 127 A HN 1.214 nan 8.150 nan 0.000 0.465 128 A N -0.551 122.362 122.820 0.155 0.000 2.095 128 A HA 0.623 4.944 4.320 0.002 0.000 0.212 128 A C 1.427 179.133 177.584 0.204 0.000 1.162 128 A CA 0.685 52.809 52.037 0.145 0.000 0.753 128 A CB -0.594 18.484 19.000 0.129 0.000 0.840 128 A HN 0.873 nan 8.150 nan 0.000 0.468 129 A N 0.019 123.018 122.820 0.299 0.000 2.466 129 A HA 0.441 4.762 4.320 0.002 0.000 0.238 129 A C 0.135 177.995 177.584 0.459 0.000 1.074 129 A CA 0.137 52.386 52.037 0.352 0.000 0.774 129 A CB 0.069 19.320 19.000 0.419 0.000 1.015 129 A HN 0.554 nan 8.150 nan 0.000 0.498 130 Q N -0.486 119.494 119.800 0.301 0.000 2.309 130 Q HA 0.657 4.998 4.340 0.002 0.000 0.264 130 Q C -0.505 175.526 176.000 0.050 0.000 1.008 130 Q CA -0.460 55.513 55.803 0.282 0.000 0.853 130 Q CB 2.223 31.066 28.738 0.175 0.000 1.314 130 Q HN 1.011 nan 8.270 nan 0.000 0.448 131 A N 1.698 124.511 122.820 -0.011 0.000 2.599 131 A HA 0.600 4.921 4.320 0.002 0.000 0.290 131 A C -1.265 176.283 177.584 -0.060 0.000 1.101 131 A CA -0.895 50.931 52.037 -0.351 0.000 0.674 131 A CB 1.241 19.500 19.000 -1.235 0.000 1.277 131 A HN 0.467 nan 8.150 nan 0.000 0.419 132 K N -0.481 119.883 120.400 -0.060 0.000 2.132 132 K HA 0.519 4.840 4.320 0.002 0.000 0.240 132 K C -0.780 175.879 176.600 0.099 0.000 1.036 132 K CA 0.198 56.506 56.287 0.036 0.000 0.888 132 K CB 0.120 32.675 32.500 0.092 0.000 1.071 132 K HN 0.866 nan 8.250 nan 0.000 0.502 133 Y N -2.697 117.572 120.300 -0.051 0.000 2.625 133 Y HA 0.662 5.213 4.550 0.001 0.000 0.338 133 Y C -0.906 175.010 175.900 0.026 0.000 1.123 133 Y CA -1.312 56.795 58.100 0.012 0.000 1.046 133 Y CB 1.575 40.097 38.460 0.103 0.000 1.299 133 Y HN 0.423 nan 8.280 nan 0.000 0.464 134 M N 2.697 122.365 119.600 0.113 0.000 2.386 134 M HA 0.682 5.163 4.480 0.002 0.000 0.293 134 M C -1.805 174.609 176.300 0.191 0.000 1.120 134 M CA -0.294 55.060 55.300 0.089 0.000 0.909 134 M CB 1.703 34.319 32.600 0.027 0.000 1.661 134 M HN 0.988 nan 8.290 nan 0.000 0.452 135 c N 2.359 121.093 118.600 0.224 0.000 2.401 135 c HA 0.767 5.339 4.570 0.002 0.000 0.356 135 c C -0.414 173.859 174.090 0.306 0.000 1.192 135 c CA -0.769 55.725 56.329 0.275 0.000 2.028 135 c CB 1.791 44.539 42.510 0.396 0.000 2.344 135 c HN 0.855 nan 8.230 nan 0.000 0.525 136 K N 1.191 121.730 120.400 0.232 0.000 2.501 136 K HA 0.653 4.974 4.320 0.002 0.000 0.252 136 K C -1.758 174.802 176.600 -0.066 0.000 0.934 136 K CA -0.422 55.853 56.287 -0.019 0.000 0.797 136 K CB 1.042 33.389 32.500 -0.255 0.000 1.270 136 K HN 0.706 nan 8.250 nan 0.000 0.431 137 L N 2.690 123.792 121.223 -0.201 0.000 2.307 137 L HA 0.465 4.806 4.340 0.002 0.000 0.282 137 L C -0.289 176.386 176.870 -0.324 0.000 1.051 137 L CA -0.747 53.842 54.840 -0.418 0.000 0.804 137 L CB 1.932 43.541 42.059 -0.750 0.000 1.197 137 L HN 0.656 nan 8.230 nan 0.000 0.431 138 T N 2.406 116.741 114.554 -0.365 0.000 2.812 138 T HA 0.495 4.846 4.350 0.002 0.000 0.282 138 T C -0.625 173.863 174.700 -0.354 0.000 0.990 138 T CA -0.307 61.706 62.100 -0.145 0.000 0.960 138 T CB 0.667 69.542 68.868 0.011 0.000 0.948 138 T HN 0.107 nan 8.240 nan 0.000 0.438 139 F N 2.666 122.597 119.950 -0.032 0.000 2.371 139 F HA 0.393 4.921 4.527 0.001 0.000 0.363 139 F C 1.134 176.911 175.800 -0.038 0.000 1.122 139 F CA -0.742 57.225 58.000 -0.055 0.000 1.129 139 F CB 0.707 39.656 39.000 -0.085 0.000 1.173 139 F HN 0.480 nan 8.300 nan 0.000 0.489 140 E N 0.000 120.255 120.200 0.091 0.000 2.725 140 E HA 0.000 4.351 4.350 0.002 0.000 0.291 140 E CA 0.000 56.434 56.400 0.056 0.000 0.976 140 E CB 0.000 29.715 29.700 0.025 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440