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 2gtl_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKQcGVLEGL KVKSEWGRAY GSGHDREAFS QAIWRATFAQ VPESRSLFKR DATA SEQUENCE VHGDDTSHPA FIAHADRVLG GLDIAISTLD QPATLKEELD HLQVQHEGRK DATA SEQUENCE IPDNYFDAFK TAILHVVAAQ LGRCYDREAW DAcIDHIEDG IKGHH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 K N 1.329 121.731 120.400 0.003 0.000 2.610 2 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 2 K C -1.730 174.862 176.600 -0.012 0.000 0.964 2 K CA -0.447 55.836 56.287 -0.006 0.000 0.859 2 K CB 2.053 34.548 32.500 -0.008 0.000 1.434 2 K HN -0.021 nan 8.250 nan 0.000 0.410 3 Q N 1.167 120.952 119.800 -0.026 0.000 2.266 3 Q HA 0.288 4.628 4.340 -0.000 0.000 0.261 3 Q C -0.688 175.277 176.000 -0.058 0.000 0.985 3 Q CA -0.676 55.100 55.803 -0.044 0.000 0.873 3 Q CB 2.214 30.918 28.738 -0.057 0.000 1.306 3 Q HN 0.610 nan 8.270 nan 0.000 0.447 4 c N 3.775 122.330 118.600 -0.075 0.000 2.773 4 c HA 0.312 4.882 4.570 -0.000 0.000 0.442 4 c C 1.074 175.106 174.090 -0.098 0.000 1.028 4 c CA -0.439 55.846 56.329 -0.074 0.000 1.164 4 c CB -1.948 40.542 42.510 -0.034 0.000 1.593 4 c HN 0.871 nan 8.230 nan 0.000 0.557 5 G N 2.820 111.574 108.800 -0.077 0.000 2.735 5 G HA2 0.309 4.269 3.960 -0.000 0.000 0.192 5 G HA3 0.309 4.269 3.960 -0.000 0.000 0.192 5 G C 1.015 175.882 174.900 -0.056 0.000 1.547 5 G CA 0.507 45.565 45.100 -0.071 0.000 1.080 5 G HN 0.433 nan 8.290 nan 0.000 0.569 6 V N 0.262 120.150 119.914 -0.044 0.000 2.256 6 V HA -0.041 4.079 4.120 -0.000 0.000 0.240 6 V C 2.896 178.969 176.094 -0.036 0.000 1.036 6 V CA 1.423 63.702 62.300 -0.035 0.000 1.008 6 V CB -1.104 30.702 31.823 -0.027 0.000 0.648 6 V HN 0.455 nan 8.190 nan 0.000 0.453 7 L N 0.814 122.017 121.223 -0.032 0.000 1.976 7 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 7 L C 2.849 179.695 176.870 -0.041 0.000 1.071 7 L CA 1.912 56.735 54.840 -0.029 0.000 0.746 7 L CB -1.158 40.888 42.059 -0.022 0.000 0.890 7 L HN 0.438 nan 8.230 nan 0.000 0.432 8 E N 0.956 121.128 120.200 -0.047 0.000 2.284 8 E HA -0.210 4.139 4.350 -0.000 0.000 0.200 8 E C 1.994 178.536 176.600 -0.096 0.000 1.008 8 E CA 1.531 57.893 56.400 -0.063 0.000 0.829 8 E CB -0.822 28.843 29.700 -0.058 0.000 0.744 8 E HN 0.570 nan 8.360 nan 0.000 0.491 9 G N 1.602 110.352 108.800 -0.084 0.000 2.424 9 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 9 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 9 G C 1.593 176.433 174.900 -0.100 0.000 1.202 9 G CA 0.694 45.733 45.100 -0.102 0.000 0.793 9 G HN 0.151 nan 8.290 nan 0.000 0.534 10 L N 1.033 122.219 121.223 -0.060 0.000 2.089 10 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 10 L C 2.648 179.496 176.870 -0.037 0.000 1.079 10 L CA 2.027 56.844 54.840 -0.038 0.000 0.758 10 L CB -0.577 41.469 42.059 -0.020 0.000 0.891 10 L HN 0.262 nan 8.230 nan 0.000 0.433 11 K N -0.499 119.873 120.400 -0.047 0.000 1.985 11 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 11 K C 2.041 178.606 176.600 -0.059 0.000 1.047 11 K CA 1.687 57.959 56.287 -0.025 0.000 0.932 11 K CB -0.118 32.370 32.500 -0.019 0.000 0.716 11 K HN 0.128 nan 8.250 nan 0.000 0.439 12 V N 1.991 121.771 119.914 -0.223 0.000 2.287 12 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 12 V C 2.471 178.387 176.094 -0.298 0.000 1.053 12 V CA 2.156 64.133 62.300 -0.538 0.000 1.027 12 V CB -0.572 30.750 31.823 -0.834 0.000 0.646 12 V HN 0.443 nan 8.190 nan 0.000 0.447 13 K N -0.195 120.101 120.400 -0.174 0.000 2.113 13 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 13 K C 2.463 179.123 176.600 0.100 0.000 1.047 13 K CA 1.920 58.183 56.287 -0.040 0.000 0.928 13 K CB -0.247 32.229 32.500 -0.040 0.000 0.716 13 K HN 0.433 nan 8.250 nan 0.000 0.446 14 S N 0.394 116.140 115.700 0.076 0.000 2.348 14 S HA -0.095 4.375 4.470 -0.000 0.000 0.219 14 S C 1.617 176.324 174.600 0.178 0.000 1.033 14 S CA 1.093 59.359 58.200 0.111 0.000 0.974 14 S CB -0.161 63.085 63.200 0.076 0.000 0.868 14 S HN 0.368 nan 8.310 nan 0.000 0.459 15 E N 0.336 120.682 120.200 0.244 0.000 2.118 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 15 E C 1.822 178.731 176.600 0.516 0.000 0.992 15 E CA 1.208 57.849 56.400 0.400 0.000 0.804 15 E CB -0.334 29.752 29.700 0.643 0.000 0.741 15 E HN 0.768 nan 8.360 nan 0.000 0.458 16 W N 1.638 123.161 121.300 0.372 0.000 2.363 16 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 16 W C 1.910 178.559 176.519 0.216 0.000 1.212 16 W CA 1.632 59.207 57.345 0.384 0.000 1.260 16 W CB -0.479 29.034 29.460 0.089 0.000 1.131 16 W HN 0.061 nan 8.180 nan 0.000 0.530 17 G N 1.237 110.125 108.800 0.147 0.000 2.469 17 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 17 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 17 G C 1.664 176.493 174.900 -0.119 0.000 1.150 17 G CA 1.334 46.441 45.100 0.012 0.000 0.763 17 G HN 0.298 nan 8.290 nan 0.000 0.561 18 R N 0.391 120.855 120.500 -0.060 0.000 2.062 18 R HA 0.186 4.526 4.340 -0.000 0.000 0.229 18 R C 3.049 179.216 176.300 -0.223 0.000 1.128 18 R CA 1.109 57.150 56.100 -0.098 0.000 0.960 18 R CB -0.374 29.917 30.300 -0.015 0.000 0.855 18 R HN 0.334 nan 8.270 nan 0.000 0.432 19 A N 0.370 123.032 122.820 -0.263 0.000 1.898 19 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 19 A C 1.975 178.928 177.584 -1.050 0.000 1.181 19 A CA 1.027 52.768 52.037 -0.493 0.000 0.620 19 A CB -0.806 18.010 19.000 -0.307 0.000 0.819 19 A HN 0.467 nan 8.150 nan 0.000 0.442 20 Y N 0.088 119.574 120.300 -1.356 0.000 2.070 20 Y HA 0.101 4.651 4.550 -0.000 0.000 0.280 20 Y C 1.755 177.166 175.900 -0.814 0.000 1.148 20 Y CA 0.845 58.075 58.100 -1.451 0.000 1.125 20 Y CB -0.386 37.240 38.460 -1.391 0.000 0.975 20 Y HN 0.597 nan 8.280 nan 0.000 0.492 21 G N 0.055 108.545 108.800 -0.517 0.000 2.575 21 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.267 21 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.267 21 G C -0.467 174.139 174.900 -0.491 0.000 1.264 21 G CA 0.177 45.032 45.100 -0.408 0.000 0.935 21 G HN 1.086 nan 8.290 nan 0.000 0.568 22 S N -2.334 113.165 115.700 -0.336 0.000 2.672 22 S HA 0.902 5.371 4.470 -0.000 0.000 0.271 22 S C 1.263 175.743 174.600 -0.200 0.000 1.171 22 S CA 0.534 58.549 58.200 -0.308 0.000 0.817 22 S CB 1.234 64.287 63.200 -0.246 0.000 1.150 22 S HN 3.015 nan 8.310 nan 0.000 0.478 23 G N 1.223 109.908 108.800 -0.193 0.000 2.596 23 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.304 23 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.304 23 G C 0.636 175.420 174.900 -0.193 0.000 1.189 23 G CA 0.843 45.815 45.100 -0.214 0.000 0.986 23 G HN 0.970 nan 8.290 nan 0.000 0.548 24 H N 1.105 120.151 119.070 -0.040 0.000 2.372 24 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 24 H C 2.593 177.916 175.328 -0.008 0.000 1.065 24 H CA 1.747 57.785 56.048 -0.016 0.000 1.364 24 H CB -0.558 29.197 29.762 -0.013 0.000 1.406 24 H HN 0.555 nan 8.280 nan 0.000 0.521 25 D N 0.443 120.895 120.400 0.087 0.000 2.149 25 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 25 D C 2.353 178.690 176.300 0.062 0.000 1.001 25 D CA 1.295 55.317 54.000 0.036 0.000 0.849 25 D CB -0.035 40.733 40.800 -0.054 0.000 0.939 25 D HN 0.247 nan 8.370 nan 0.000 0.449 26 R N 0.588 121.092 120.500 0.007 0.000 2.061 26 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 26 R C 2.128 178.535 176.300 0.178 0.000 1.140 26 R CA 1.461 57.602 56.100 0.068 0.000 0.940 26 R CB -0.194 30.049 30.300 -0.096 0.000 0.839 26 R HN 0.149 nan 8.270 nan 0.000 0.429 27 E N -0.530 119.742 120.200 0.120 0.000 2.284 27 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 27 E C 1.378 178.068 176.600 0.150 0.000 1.008 27 E CA 1.358 57.839 56.400 0.135 0.000 0.829 27 E CB 0.007 29.793 29.700 0.142 0.000 0.744 27 E HN 0.522 nan 8.360 nan 0.000 0.491 28 A N 0.207 123.122 122.820 0.159 0.000 1.887 28 A HA -0.013 4.306 4.320 -0.000 0.000 0.210 28 A C 1.813 179.488 177.584 0.153 0.000 1.221 28 A CA 0.468 52.585 52.037 0.133 0.000 0.635 28 A CB -0.785 18.279 19.000 0.108 0.000 0.881 28 A HN 0.420 nan 8.150 nan 0.000 0.456 29 F N 2.676 122.642 119.950 0.027 0.000 2.063 29 F HA -0.346 4.181 4.527 -0.000 0.000 0.297 29 F C 2.736 178.553 175.800 0.028 0.000 1.099 29 F CA 2.425 60.430 58.000 0.009 0.000 1.220 29 F CB -0.541 38.470 39.000 0.019 0.000 0.972 29 F HN 0.318 nan 8.300 nan 0.000 0.487 30 S N -0.249 115.526 115.700 0.125 0.000 2.348 30 S HA -0.257 4.213 4.470 -0.000 0.000 0.221 30 S C 1.988 176.624 174.600 0.059 0.000 1.033 30 S CA 1.124 59.355 58.200 0.052 0.000 1.010 30 S CB -0.970 62.355 63.200 0.208 0.000 0.891 30 S HN 0.558 nan 8.310 nan 0.000 0.442 31 Q N 1.641 121.505 119.800 0.107 0.000 2.029 31 Q HA -0.197 4.142 4.340 -0.000 0.000 0.209 31 Q C 2.700 178.740 176.000 0.067 0.000 0.999 31 Q CA 2.087 57.970 55.803 0.134 0.000 0.857 31 Q CB -1.057 27.751 28.738 0.117 0.000 0.926 31 Q HN 0.721 nan 8.270 nan 0.000 0.415 32 A N 0.936 123.743 122.820 -0.023 0.000 1.873 32 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 32 A C 2.169 179.639 177.584 -0.190 0.000 1.193 32 A CA 1.732 53.715 52.037 -0.090 0.000 0.629 32 A CB -0.933 17.999 19.000 -0.114 0.000 0.826 32 A HN 0.391 nan 8.150 nan 0.000 0.447 33 I N -2.566 117.792 120.570 -0.352 0.000 2.118 33 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 33 I C 2.559 178.351 176.117 -0.542 0.000 1.070 33 I CA 1.905 62.873 61.300 -0.553 0.000 1.327 33 I CB -0.440 37.079 38.000 -0.802 0.000 1.034 33 I HN 0.579 nan 8.210 nan 0.000 0.405 34 W N 1.065 122.191 121.300 -0.289 0.000 2.358 34 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 34 W C 2.865 179.182 176.519 -0.336 0.000 1.208 34 W CA 1.032 58.169 57.345 -0.347 0.000 1.274 34 W CB -0.301 29.035 29.460 -0.208 0.000 1.138 34 W HN -0.015 nan 8.180 nan 0.000 0.515 35 R N -0.158 120.372 120.500 0.051 0.000 2.091 35 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 35 R C 2.285 178.581 176.300 -0.007 0.000 1.136 35 R CA 1.537 57.676 56.100 0.065 0.000 0.959 35 R CB -0.973 29.363 30.300 0.059 0.000 0.856 35 R HN 0.187 nan 8.270 nan 0.000 0.437 36 A N 0.310 123.064 122.820 -0.110 0.000 1.930 36 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 36 A C 2.161 179.662 177.584 -0.139 0.000 1.175 36 A CA 1.709 53.660 52.037 -0.143 0.000 0.627 36 A CB -0.605 18.267 19.000 -0.213 0.000 0.815 36 A HN 0.241 nan 8.150 nan 0.000 0.443 37 T N -0.652 113.771 114.554 -0.217 0.000 2.668 37 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 37 T C 1.602 176.342 174.700 0.067 0.000 1.045 37 T CA 1.468 63.469 62.100 -0.164 0.000 1.152 37 T CB -0.496 68.160 68.868 -0.353 0.000 0.864 37 T HN 0.499 nan 8.240 nan 0.000 0.419 38 F N 1.278 121.268 119.950 0.066 0.000 2.202 38 F HA -0.128 4.398 4.527 -0.000 0.000 0.301 38 F C 2.768 178.565 175.800 -0.004 0.000 1.082 38 F CA 0.322 58.344 58.000 0.036 0.000 1.313 38 F CB -0.252 38.776 39.000 0.046 0.000 1.024 38 F HN 0.180 nan 8.300 nan 0.000 0.495 39 A N -0.271 122.652 122.820 0.172 0.000 1.972 39 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 39 A C 2.056 179.670 177.584 0.050 0.000 1.169 39 A CA 1.425 53.509 52.037 0.079 0.000 0.635 39 A CB -0.591 18.426 19.000 0.028 0.000 0.810 39 A HN 0.413 nan 8.150 nan 0.000 0.446 40 Q N -0.704 119.123 119.800 0.045 0.000 2.020 40 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 40 Q C 0.488 176.527 176.000 0.065 0.000 0.974 40 Q CA 1.556 57.381 55.803 0.036 0.000 0.829 40 Q CB -0.014 28.737 28.738 0.022 0.000 0.894 40 Q HN 0.659 nan 8.270 nan 0.000 0.433 41 V N -1.843 118.120 119.914 0.082 0.000 2.313 41 V HA 0.265 4.385 4.120 -0.000 0.000 0.262 41 V C -2.207 173.903 176.094 0.026 0.000 1.011 41 V CA -1.571 60.769 62.300 0.066 0.000 0.858 41 V CB 0.821 32.672 31.823 0.047 0.000 1.104 41 V HN 0.042 nan 8.190 nan 0.000 0.456 42 P HA -0.173 nan 4.420 nan 0.000 0.220 42 P C 1.268 178.519 177.300 -0.081 0.000 1.144 42 P CA 1.379 64.456 63.100 -0.039 0.000 0.800 42 P CB 0.502 32.188 31.700 -0.023 0.000 0.772 43 E N 0.794 120.988 120.200 -0.009 0.000 2.097 43 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 43 E C 2.175 178.779 176.600 0.007 0.000 1.000 43 E CA 1.911 58.338 56.400 0.046 0.000 0.804 43 E CB -0.835 28.982 29.700 0.194 0.000 0.740 43 E HN 0.459 nan 8.360 nan 0.000 0.454 44 S N 0.742 116.331 115.700 -0.185 0.000 2.469 44 S HA -0.084 4.386 4.470 -0.000 0.000 0.238 44 S C 1.848 176.452 174.600 0.007 0.000 0.998 44 S CA 0.451 58.513 58.200 -0.230 0.000 0.957 44 S CB -0.242 62.593 63.200 -0.608 0.000 0.764 44 S HN 0.161 nan 8.310 nan 0.000 0.514 45 R N 1.555 121.870 120.500 -0.308 0.000 2.139 45 R HA -0.107 4.233 4.340 -0.000 0.000 0.243 45 R C 2.710 178.917 176.300 -0.155 0.000 1.145 45 R CA 1.595 57.374 56.100 -0.535 0.000 0.976 45 R CB -0.710 29.186 30.300 -0.674 0.000 0.866 45 R HN 0.778 nan 8.270 nan 0.000 0.449 46 S N 0.509 116.152 115.700 -0.095 0.000 2.419 46 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 46 S C 1.818 176.371 174.600 -0.078 0.000 1.019 46 S CA 0.939 59.097 58.200 -0.070 0.000 0.982 46 S CB -0.193 62.987 63.200 -0.034 0.000 0.789 46 S HN 0.105 nan 8.310 nan 0.000 0.490 47 L N 0.016 121.183 121.223 -0.093 0.000 2.217 47 L HA 0.277 4.617 4.340 -0.000 0.000 0.211 47 L C 1.085 177.656 176.870 -0.498 0.000 1.107 47 L CA 1.145 55.792 54.840 -0.322 0.000 0.783 47 L CB -0.862 40.907 42.059 -0.484 0.000 0.919 47 L HN 0.337 nan 8.230 nan 0.000 0.442 48 F N -1.445 118.448 119.950 -0.095 0.000 2.819 48 F HA 0.210 4.737 4.527 -0.000 0.000 0.294 48 F C 1.813 177.495 175.800 -0.197 0.000 1.166 48 F CA -0.348 57.559 58.000 -0.156 0.000 1.374 48 F CB -0.434 38.496 39.000 -0.116 0.000 0.956 48 F HN -0.146 nan 8.300 nan 0.000 0.509 49 K N 1.081 121.430 120.400 -0.084 0.000 2.211 49 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 49 K C 2.261 178.764 176.600 -0.162 0.000 1.050 49 K CA 1.081 57.283 56.287 -0.140 0.000 0.945 49 K CB -0.099 32.320 32.500 -0.135 0.000 0.732 49 K HN 0.119 nan 8.250 nan 0.000 0.451 50 R N -0.397 120.029 120.500 -0.122 0.000 2.115 50 R HA -0.011 4.328 4.340 -0.000 0.000 0.230 50 R C 0.205 176.468 176.300 -0.062 0.000 1.111 50 R CA 1.176 57.215 56.100 -0.101 0.000 0.976 50 R CB 0.087 30.337 30.300 -0.084 0.000 0.870 50 R HN 0.099 nan 8.270 nan 0.000 0.445 51 V N 1.831 121.723 119.914 -0.035 0.000 2.737 51 V HA 0.148 4.268 4.120 -0.000 0.000 0.320 51 V C -1.224 174.945 176.094 0.126 0.000 1.174 51 V CA -0.543 61.794 62.300 0.061 0.000 1.355 51 V CB -0.743 31.079 31.823 -0.001 0.000 1.558 51 V HN 0.492 nan 8.190 nan 0.000 0.618 52 H N 1.874 120.847 119.070 -0.162 0.000 2.385 52 H HA -0.196 4.359 4.556 -0.000 0.000 0.319 52 H C 1.560 176.724 175.328 -0.273 0.000 0.985 52 H CA 0.954 56.853 56.048 -0.248 0.000 1.067 52 H CB -0.954 28.502 29.762 -0.510 0.000 1.610 52 H HN 0.651 nan 8.280 nan 0.000 0.361 53 G N 0.835 109.490 108.800 -0.242 0.000 2.650 53 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 53 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 53 G C 1.485 176.102 174.900 -0.472 0.000 1.136 53 G CA 0.522 45.335 45.100 -0.478 0.000 0.789 53 G HN 0.694 nan 8.290 nan 0.000 0.536 54 D N 0.758 120.978 120.400 -0.299 0.000 2.144 54 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 54 D C 0.157 176.359 176.300 -0.164 0.000 0.984 54 D CA 0.743 54.609 54.000 -0.224 0.000 0.834 54 D CB -0.077 40.629 40.800 -0.156 0.000 0.955 54 D HN 0.269 nan 8.370 nan 0.000 0.465 55 D N 0.127 120.459 120.400 -0.113 0.000 2.464 55 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 55 D C 1.158 177.442 176.300 -0.025 0.000 1.104 55 D CA -0.268 53.722 54.000 -0.017 0.000 0.883 55 D CB 1.356 42.217 40.800 0.101 0.000 1.050 55 D HN -0.081 nan 8.370 nan 0.000 0.524 56 T N 0.769 115.282 114.554 -0.068 0.000 2.869 56 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 56 T C 1.290 176.210 174.700 0.366 0.000 1.082 56 T CA 1.653 63.799 62.100 0.077 0.000 1.123 56 T CB -0.060 68.927 68.868 0.198 0.000 0.856 56 T HN 0.172 nan 8.240 nan 0.000 0.499 57 S N 0.048 115.879 115.700 0.220 0.000 2.575 57 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 57 S C 0.396 175.106 174.600 0.182 0.000 0.966 57 S CA -0.556 57.757 58.200 0.188 0.000 0.911 57 S CB -0.293 62.973 63.200 0.110 0.000 0.780 57 S HN 0.698 nan 8.310 nan 0.000 0.514 58 H N 3.656 122.801 119.070 0.126 0.000 2.722 58 H HA 0.128 4.684 4.556 -0.000 0.000 0.328 58 H C -1.718 173.653 175.328 0.071 0.000 1.067 58 H CA -1.606 54.477 56.048 0.057 0.000 1.447 58 H CB 1.316 31.087 29.762 0.014 0.000 1.469 58 H HN 0.006 nan 8.280 nan 0.000 0.544 59 P HA -0.271 nan 4.420 nan 0.000 0.217 59 P C 1.208 178.649 177.300 0.235 0.000 1.158 59 P CA 2.296 65.433 63.100 0.062 0.000 0.887 59 P CB -0.029 31.613 31.700 -0.096 0.000 0.792 60 A N -0.435 122.670 122.820 0.476 0.000 1.873 60 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 60 A C 2.229 179.965 177.584 0.254 0.000 1.193 60 A CA 2.062 54.257 52.037 0.262 0.000 0.629 60 A CB -1.890 17.142 19.000 0.053 0.000 0.826 60 A HN 0.186 nan 8.150 nan 0.000 0.447 61 F N 0.363 120.396 119.950 0.138 0.000 2.186 61 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 61 F C 2.009 177.865 175.800 0.093 0.000 1.090 61 F CA 0.845 58.897 58.000 0.086 0.000 1.307 61 F CB -0.117 38.912 39.000 0.048 0.000 1.019 61 F HN 0.125 nan 8.300 nan 0.000 0.489 62 I N 0.599 121.228 120.570 0.098 0.000 2.151 62 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 62 I C 2.687 178.779 176.117 -0.043 0.000 1.080 62 I CA 1.560 62.861 61.300 0.002 0.000 1.339 62 I CB -1.958 36.089 38.000 0.079 0.000 1.039 62 I HN 0.220 nan 8.210 nan 0.000 0.409 63 A N 0.141 122.975 122.820 0.023 0.000 1.841 63 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 63 A C 2.286 179.867 177.584 -0.006 0.000 1.199 63 A CA 2.247 54.303 52.037 0.032 0.000 0.621 63 A CB -1.276 17.767 19.000 0.072 0.000 0.835 63 A HN 0.558 nan 8.150 nan 0.000 0.445 64 H N 0.190 119.192 119.070 -0.113 0.000 2.267 64 H HA -0.190 4.366 4.556 -0.000 0.000 0.291 64 H C 2.165 177.355 175.328 -0.231 0.000 1.094 64 H CA 2.904 58.853 56.048 -0.165 0.000 1.227 64 H CB -0.588 29.039 29.762 -0.226 0.000 1.351 64 H HN 0.422 nan 8.280 nan 0.000 0.483 65 A N 0.483 122.947 122.820 -0.593 0.000 1.849 65 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 65 A C 2.410 179.963 177.584 -0.052 0.000 1.202 65 A CA 2.027 53.826 52.037 -0.396 0.000 0.629 65 A CB -1.133 17.637 19.000 -0.384 0.000 0.834 65 A HN 0.703 nan 8.150 nan 0.000 0.447 66 D N -1.174 119.222 120.400 -0.008 0.000 2.228 66 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 66 D C 2.110 178.474 176.300 0.106 0.000 0.988 66 D CA 1.287 55.350 54.000 0.106 0.000 0.864 66 D CB -0.094 40.755 40.800 0.082 0.000 0.928 66 D HN 0.468 nan 8.370 nan 0.000 0.469 67 R N -0.234 120.274 120.500 0.014 0.000 2.119 67 R HA -0.052 4.288 4.340 -0.000 0.000 0.222 67 R C 2.366 178.676 176.300 0.017 0.000 1.088 67 R CA 0.445 56.556 56.100 0.019 0.000 0.984 67 R CB 0.140 30.436 30.300 -0.007 0.000 0.884 67 R HN 0.005 nan 8.270 nan 0.000 0.447 68 V N 0.996 120.888 119.914 -0.036 0.000 2.270 68 V HA -0.235 3.884 4.120 -0.000 0.000 0.245 68 V C 2.289 178.459 176.094 0.126 0.000 1.043 68 V CA 1.283 63.605 62.300 0.037 0.000 1.014 68 V CB -0.426 31.457 31.823 0.099 0.000 0.645 68 V HN 0.309 nan 8.190 nan 0.000 0.447 69 L N 0.838 122.180 121.223 0.198 0.000 2.089 69 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 69 L C 2.662 179.617 176.870 0.142 0.000 1.079 69 L CA 2.493 57.465 54.840 0.220 0.000 0.758 69 L CB -2.170 40.096 42.059 0.345 0.000 0.891 69 L HN 0.498 nan 8.230 nan 0.000 0.433 70 G N -0.201 108.713 108.800 0.189 0.000 2.529 70 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 70 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 70 G C 1.609 176.559 174.900 0.083 0.000 1.177 70 G CA 1.088 46.297 45.100 0.182 0.000 0.773 70 G HN 0.491 nan 8.290 nan 0.000 0.573 71 G N 0.706 109.529 108.800 0.039 0.000 2.433 71 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 71 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 71 G C 1.776 176.632 174.900 -0.073 0.000 1.186 71 G CA 1.071 46.163 45.100 -0.014 0.000 0.779 71 G HN 0.458 nan 8.290 nan 0.000 0.543 72 L N 1.087 122.255 121.223 -0.093 0.000 2.089 72 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 72 L C 2.171 178.778 176.870 -0.439 0.000 1.079 72 L CA 2.635 57.329 54.840 -0.243 0.000 0.758 72 L CB -0.593 41.331 42.059 -0.226 0.000 0.891 72 L HN 0.281 nan 8.230 nan 0.000 0.433 73 D N -0.378 119.850 120.400 -0.287 0.000 2.077 73 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 73 D C 2.187 178.400 176.300 -0.145 0.000 0.989 73 D CA 2.220 56.106 54.000 -0.190 0.000 0.831 73 D CB -0.261 40.655 40.800 0.194 0.000 0.979 73 D HN 0.460 nan 8.370 nan 0.000 0.449 74 I N 0.823 121.364 120.570 -0.048 0.000 2.143 74 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 74 I C 2.543 178.600 176.117 -0.100 0.000 1.068 74 I CA 1.437 62.714 61.300 -0.038 0.000 1.326 74 I CB -0.613 37.379 38.000 -0.013 0.000 1.028 74 I HN 0.064 nan 8.210 nan 0.000 0.412 75 A N 1.583 124.309 122.820 -0.156 0.000 1.829 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 75 A C 2.305 179.753 177.584 -0.226 0.000 1.207 75 A CA 2.031 53.956 52.037 -0.187 0.000 0.622 75 A CB -1.068 17.803 19.000 -0.215 0.000 0.846 75 A HN 0.379 nan 8.150 nan 0.000 0.447 76 I N 0.913 121.272 120.570 -0.353 0.000 2.113 76 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 76 I C 2.636 178.613 176.117 -0.232 0.000 1.064 76 I CA 1.946 63.012 61.300 -0.390 0.000 1.320 76 I CB -0.591 36.970 38.000 -0.731 0.000 1.028 76 I HN 0.520 nan 8.210 nan 0.000 0.406 77 S N -0.388 115.208 115.700 -0.174 0.000 2.571 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.245 77 S C 1.236 175.812 174.600 -0.039 0.000 0.976 77 S CA 1.226 59.399 58.200 -0.045 0.000 0.954 77 S CB -0.963 62.254 63.200 0.027 0.000 0.756 77 S HN 0.664 nan 8.310 nan 0.000 0.535 78 T N -2.252 112.260 114.554 -0.069 0.000 3.399 78 T HA 0.412 4.762 4.350 -0.000 0.000 0.305 78 T C 0.818 175.488 174.700 -0.051 0.000 0.983 78 T CA -0.486 61.587 62.100 -0.046 0.000 0.967 78 T CB -0.590 68.256 68.868 -0.037 0.000 1.186 78 T HN 0.298 nan 8.240 nan 0.000 0.504 79 L N 1.831 123.013 121.223 -0.068 0.000 2.549 79 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 79 L C 1.778 178.633 176.870 -0.025 0.000 1.158 79 L CA 1.109 55.920 54.840 -0.049 0.000 0.842 79 L CB -0.307 41.706 42.059 -0.076 0.000 0.952 79 L HN 0.494 nan 8.230 nan 0.000 0.452 80 D N -1.078 119.306 120.400 -0.026 0.000 2.424 80 D HA -0.028 4.612 4.640 -0.000 0.000 0.220 80 D C 0.425 176.718 176.300 -0.011 0.000 1.150 80 D CA -0.071 53.918 54.000 -0.018 0.000 0.831 80 D CB 0.388 41.178 40.800 -0.017 0.000 0.981 80 D HN 0.344 nan 8.370 nan 0.000 0.500 81 Q N 1.048 120.842 119.800 -0.010 0.000 3.394 81 Q HA 0.177 4.517 4.340 -0.000 0.000 0.285 81 Q C -2.081 173.917 176.000 -0.004 0.000 0.866 81 Q CA -1.423 54.376 55.803 -0.006 0.000 0.844 81 Q CB 1.973 30.707 28.738 -0.006 0.000 1.472 81 Q HN -0.031 nan 8.270 nan 0.000 0.401 82 P HA -0.363 nan 4.420 nan 0.000 0.220 82 P C 1.136 178.438 177.300 0.004 0.000 1.155 82 P CA 2.211 65.318 63.100 0.013 0.000 0.880 82 P CB 0.320 32.029 31.700 0.014 0.000 0.790 83 A N -0.069 122.751 122.820 0.000 0.000 1.849 83 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 83 A C 2.462 180.044 177.584 -0.003 0.000 1.202 83 A CA 3.279 55.315 52.037 -0.002 0.000 0.629 83 A CB -1.924 17.075 19.000 -0.002 0.000 0.834 83 A HN 0.285 nan 8.150 nan 0.000 0.447 84 T N 0.016 114.568 114.554 -0.003 0.000 2.701 84 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 84 T C 1.881 176.576 174.700 -0.009 0.000 1.040 84 T CA 1.420 63.518 62.100 -0.003 0.000 1.147 84 T CB -0.605 68.262 68.868 -0.001 0.000 0.865 84 T HN 0.361 nan 8.240 nan 0.000 0.426 85 L N 2.113 123.324 121.223 -0.020 0.000 2.010 85 L HA -0.231 4.109 4.340 -0.000 0.000 0.219 85 L C 2.313 179.157 176.870 -0.044 0.000 1.077 85 L CA 2.272 57.086 54.840 -0.042 0.000 0.773 85 L CB -0.865 41.162 42.059 -0.053 0.000 0.892 85 L HN 0.126 nan 8.230 nan 0.000 0.436 86 K N -0.120 120.262 120.400 -0.031 0.000 2.071 86 K HA -0.306 4.014 4.320 -0.000 0.000 0.217 86 K C 2.042 178.630 176.600 -0.020 0.000 1.054 86 K CA 2.290 58.560 56.287 -0.028 0.000 0.937 86 K CB -0.697 31.796 32.500 -0.011 0.000 0.719 86 K HN 0.479 nan 8.250 nan 0.000 0.454 87 E N 0.254 120.451 120.200 -0.005 0.000 2.023 87 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 87 E C 1.970 178.597 176.600 0.044 0.000 1.003 87 E CA 1.803 58.211 56.400 0.013 0.000 0.809 87 E CB -0.487 29.220 29.700 0.011 0.000 0.755 87 E HN 0.484 nan 8.360 nan 0.000 0.449 88 E N 0.337 120.560 120.200 0.038 0.000 2.049 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 88 E C 2.073 178.690 176.600 0.029 0.000 1.007 88 E CA 1.521 57.954 56.400 0.055 0.000 0.809 88 E CB -0.560 29.144 29.700 0.006 0.000 0.749 88 E HN 0.317 nan 8.360 nan 0.000 0.450 89 L N 0.294 121.500 121.223 -0.028 0.000 1.990 89 L HA -0.237 4.102 4.340 -0.000 0.000 0.213 89 L C 2.316 179.177 176.870 -0.014 0.000 1.072 89 L CA 1.893 56.697 54.840 -0.060 0.000 0.755 89 L CB -0.616 41.371 42.059 -0.120 0.000 0.889 89 L HN 0.184 nan 8.230 nan 0.000 0.432 90 D N -1.253 119.150 120.400 0.006 0.000 2.133 90 D HA -0.243 4.396 4.640 -0.000 0.000 0.195 90 D C 1.993 178.354 176.300 0.101 0.000 0.997 90 D CA 1.377 55.393 54.000 0.027 0.000 0.840 90 D CB -0.156 40.653 40.800 0.014 0.000 0.947 90 D HN 0.400 nan 8.370 nan 0.000 0.452 91 H N -0.168 118.901 119.070 -0.001 0.000 2.290 91 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 91 H C 2.169 177.527 175.328 0.050 0.000 1.087 91 H CA 1.028 57.088 56.048 0.020 0.000 1.291 91 H CB -0.098 29.675 29.762 0.018 0.000 1.369 91 H HN 0.095 nan 8.280 nan 0.000 0.492 92 L N 0.470 121.744 121.223 0.084 0.000 1.989 92 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 92 L C 2.892 179.866 176.870 0.173 0.000 1.071 92 L CA 1.608 56.490 54.840 0.070 0.000 0.749 92 L CB -0.766 41.288 42.059 -0.007 0.000 0.890 92 L HN 0.478 nan 8.230 nan 0.000 0.431 93 Q N -0.010 119.840 119.800 0.083 0.000 2.142 93 Q HA -0.277 4.063 4.340 -0.000 0.000 0.213 93 Q C 2.183 178.260 176.000 0.129 0.000 1.004 93 Q CA 2.789 58.632 55.803 0.068 0.000 0.883 93 Q CB -0.128 28.616 28.738 0.009 0.000 0.939 93 Q HN 0.394 nan 8.270 nan 0.000 0.413 94 V N 0.896 120.889 119.914 0.132 0.000 2.261 94 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 94 V C 2.191 178.361 176.094 0.125 0.000 1.047 94 V CA 2.228 64.599 62.300 0.120 0.000 1.015 94 V CB -0.731 31.167 31.823 0.125 0.000 0.642 94 V HN 0.472 nan 8.190 nan 0.000 0.446 95 Q N -0.821 119.069 119.800 0.150 0.000 2.443 95 Q HA -0.230 4.109 4.340 -0.000 0.000 0.213 95 Q C 1.848 177.804 176.000 -0.073 0.000 0.982 95 Q CA 1.651 57.484 55.803 0.049 0.000 0.894 95 Q CB -0.187 28.567 28.738 0.025 0.000 0.947 95 Q HN 0.776 nan 8.270 nan 0.000 0.480 96 H N 0.103 119.211 119.070 0.063 0.000 2.545 96 H HA 0.060 4.616 4.556 -0.000 0.000 0.283 96 H C 0.207 175.579 175.328 0.073 0.000 0.997 96 H CA 0.098 56.195 56.048 0.083 0.000 1.269 96 H CB 0.320 30.168 29.762 0.144 0.000 1.451 96 H HN 0.298 nan 8.280 nan 0.000 0.508 97 E N 0.819 121.120 120.200 0.168 0.000 2.481 97 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 97 E C 0.852 177.490 176.600 0.064 0.000 0.992 97 E CA 0.742 57.202 56.400 0.099 0.000 0.938 97 E CB 0.582 30.316 29.700 0.057 0.000 0.933 97 E HN 0.473 nan 8.360 nan 0.000 0.453 98 G N 3.386 112.218 108.800 0.052 0.000 2.424 98 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.207 98 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.207 98 G C 0.067 174.982 174.900 0.025 0.000 1.061 98 G CA -0.088 45.029 45.100 0.029 0.000 0.657 98 G HN 0.556 nan 8.290 nan 0.000 0.508 99 R N 1.360 121.880 120.500 0.034 0.000 2.298 99 R HA 0.441 4.781 4.340 -0.000 0.000 0.310 99 R C 0.080 176.413 176.300 0.055 0.000 1.068 99 R CA -0.346 55.767 56.100 0.021 0.000 0.957 99 R CB 0.675 30.976 30.300 0.001 0.000 1.003 99 R HN 0.175 nan 8.270 nan 0.000 0.454 100 K N 3.795 124.214 120.400 0.032 0.000 2.360 100 K HA 0.062 4.382 4.320 -0.000 0.000 0.225 100 K C -0.186 176.431 176.600 0.028 0.000 1.246 100 K CA 0.394 56.699 56.287 0.030 0.000 1.198 100 K CB -0.365 32.139 32.500 0.006 0.000 1.348 100 K HN 0.439 nan 8.250 nan 0.000 0.232 101 I N 4.400 125.029 120.570 0.098 0.000 2.291 101 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 101 I C -1.604 174.582 176.117 0.117 0.000 1.064 101 I CA -2.178 59.201 61.300 0.131 0.000 1.269 101 I CB 0.350 38.545 38.000 0.325 0.000 1.418 101 I HN 0.176 nan 8.210 nan 0.000 0.485 102 P HA 0.116 nan 4.420 nan 0.000 0.275 102 P C -0.229 177.124 177.300 0.089 0.000 1.228 102 P CA -0.253 62.790 63.100 -0.095 0.000 0.786 102 P CB 1.213 32.737 31.700 -0.294 0.000 0.927 103 D N 1.016 121.469 120.400 0.089 0.000 2.354 103 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 103 D C 1.544 177.967 176.300 0.205 0.000 0.970 103 D CA 1.004 55.096 54.000 0.153 0.000 0.905 103 D CB -0.563 40.245 40.800 0.014 0.000 0.903 103 D HN 0.460 nan 8.370 nan 0.000 0.508 104 N N -0.098 118.677 118.700 0.125 0.000 2.084 104 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 104 N C 1.679 177.397 175.510 0.347 0.000 1.030 104 N CA 1.404 54.554 53.050 0.167 0.000 0.849 104 N CB -0.345 38.190 38.487 0.080 0.000 1.012 104 N HN 0.362 nan 8.380 nan 0.000 0.423 105 Y N -0.965 119.456 120.300 0.201 0.000 2.114 105 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 105 Y C 2.045 178.042 175.900 0.161 0.000 1.143 105 Y CA 0.692 58.893 58.100 0.168 0.000 1.135 105 Y CB -0.444 38.090 38.460 0.123 0.000 0.980 105 Y HN 0.011 nan 8.280 nan 0.000 0.499 106 F N 0.699 120.834 119.950 0.307 0.000 2.115 106 F HA -0.324 4.203 4.527 -0.000 0.000 0.300 106 F C 2.077 178.009 175.800 0.220 0.000 1.092 106 F CA 1.978 60.107 58.000 0.215 0.000 1.245 106 F CB -0.710 38.368 39.000 0.130 0.000 0.995 106 F HN 0.106 nan 8.300 nan 0.000 0.481 107 D N -0.224 120.402 120.400 0.376 0.000 2.092 107 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 107 D C 2.236 178.662 176.300 0.210 0.000 0.994 107 D CA 1.559 55.711 54.000 0.254 0.000 0.828 107 D CB -0.315 40.606 40.800 0.202 0.000 0.963 107 D HN 0.169 nan 8.370 nan 0.000 0.450 108 A N -0.389 122.557 122.820 0.210 0.000 1.883 108 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 108 A C 2.241 179.873 177.584 0.081 0.000 1.186 108 A CA 1.413 53.529 52.037 0.133 0.000 0.624 108 A CB -1.318 17.766 19.000 0.140 0.000 0.822 108 A HN 0.447 nan 8.150 nan 0.000 0.444 109 F N 0.638 120.556 119.950 -0.053 0.000 2.161 109 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 109 F C 2.233 177.966 175.800 -0.112 0.000 1.089 109 F CA 2.265 60.151 58.000 -0.190 0.000 1.282 109 F CB -0.029 38.826 39.000 -0.241 0.000 1.010 109 F HN 0.247 nan 8.300 nan 0.000 0.485 110 K N -0.410 120.081 120.400 0.151 0.000 2.001 110 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 110 K C 1.990 178.599 176.600 0.016 0.000 1.048 110 K CA 2.030 58.380 56.287 0.106 0.000 0.932 110 K CB -0.543 32.069 32.500 0.187 0.000 0.715 110 K HN 0.196 nan 8.250 nan 0.000 0.437 111 T N 1.269 115.855 114.554 0.053 0.000 2.624 111 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 111 T C 1.858 176.578 174.700 0.034 0.000 1.041 111 T CA 1.657 63.813 62.100 0.093 0.000 1.159 111 T CB -0.530 68.387 68.868 0.080 0.000 0.863 111 T HN 0.477 nan 8.240 nan 0.000 0.434 112 A N 1.422 124.151 122.820 -0.151 0.000 1.859 112 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 112 A C 2.282 179.676 177.584 -0.317 0.000 1.209 112 A CA 1.925 53.787 52.037 -0.292 0.000 0.639 112 A CB -1.124 17.570 19.000 -0.511 0.000 0.835 112 A HN 0.524 nan 8.150 nan 0.000 0.450 113 I N -0.966 119.330 120.570 -0.457 0.000 2.091 113 I HA -0.342 3.827 4.170 -0.000 0.000 0.240 113 I C 2.446 178.453 176.117 -0.182 0.000 1.046 113 I CA 1.679 62.769 61.300 -0.350 0.000 1.306 113 I CB -0.542 37.331 38.000 -0.211 0.000 1.018 113 I HN 0.279 nan 8.210 nan 0.000 0.404 114 L N 0.044 121.221 121.223 -0.078 0.000 1.990 114 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 114 L C 2.538 179.274 176.870 -0.223 0.000 1.072 114 L CA 2.088 56.877 54.840 -0.085 0.000 0.755 114 L CB -1.251 40.825 42.059 0.029 0.000 0.889 114 L HN 0.235 nan 8.230 nan 0.000 0.432 115 H N -1.913 117.048 119.070 -0.183 0.000 2.352 115 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 115 H C 2.187 177.366 175.328 -0.250 0.000 1.097 115 H CA 1.735 57.663 56.048 -0.200 0.000 1.311 115 H CB -0.289 29.381 29.762 -0.153 0.000 1.377 115 H HN 0.077 nan 8.280 nan 0.000 0.504 116 V N -0.348 119.476 119.914 -0.149 0.000 2.261 116 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 116 V C 2.431 178.427 176.094 -0.162 0.000 1.047 116 V CA 1.588 63.776 62.300 -0.187 0.000 1.015 116 V CB -0.647 30.974 31.823 -0.337 0.000 0.642 116 V HN 0.260 nan 8.190 nan 0.000 0.446 117 V N 0.477 120.276 119.914 -0.193 0.000 2.278 117 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 117 V C 2.729 178.497 176.094 -0.542 0.000 1.062 117 V CA 2.347 64.496 62.300 -0.252 0.000 1.038 117 V CB -1.253 30.234 31.823 -0.561 0.000 0.646 117 V HN 0.587 nan 8.190 nan 0.000 0.447 118 A N -0.282 122.036 122.820 -0.837 0.000 1.902 118 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 118 A C 2.415 179.706 177.584 -0.488 0.000 1.181 118 A CA 2.163 53.579 52.037 -1.035 0.000 0.623 118 A CB -0.767 17.656 19.000 -0.963 0.000 0.818 118 A HN 0.615 nan 8.150 nan 0.000 0.443 119 A N -1.410 121.224 122.820 -0.310 0.000 1.933 119 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 119 A C 2.157 179.659 177.584 -0.136 0.000 1.175 119 A CA 1.551 53.484 52.037 -0.174 0.000 0.628 119 A CB -0.398 18.536 19.000 -0.110 0.000 0.814 119 A HN 0.527 nan 8.150 nan 0.000 0.444 120 Q N -0.607 119.117 119.800 -0.127 0.000 2.137 120 Q HA 0.056 4.396 4.340 -0.000 0.000 0.198 120 Q C 1.898 177.832 176.000 -0.111 0.000 0.960 120 Q CA 0.923 56.676 55.803 -0.083 0.000 0.847 120 Q CB -0.128 28.595 28.738 -0.025 0.000 0.915 120 Q HN 0.706 nan 8.270 nan 0.000 0.448 121 L N -0.793 120.336 121.223 -0.158 0.000 2.558 121 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 121 L C 1.561 178.385 176.870 -0.076 0.000 1.128 121 L CA 0.485 55.265 54.840 -0.100 0.000 0.868 121 L CB -0.360 41.660 42.059 -0.064 0.000 1.006 121 L HN 0.316 nan 8.230 nan 0.000 0.454 122 G N 1.803 110.538 108.800 -0.108 0.000 3.729 122 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.327 122 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.327 122 G C 1.284 176.154 174.900 -0.050 0.000 1.293 122 G CA 0.785 45.841 45.100 -0.073 0.000 1.011 122 G HN 0.380 nan 8.290 nan 0.000 0.673 123 R N 0.095 120.590 120.500 -0.008 0.000 2.194 123 R HA 0.250 4.589 4.340 -0.000 0.000 0.194 123 R C 1.137 177.482 176.300 0.075 0.000 0.985 123 R CA 1.205 57.321 56.100 0.026 0.000 1.104 123 R CB -0.715 29.596 30.300 0.019 0.000 1.092 123 R HN 0.679 nan 8.270 nan 0.000 0.555 124 C N 3.484 122.833 119.300 0.081 0.000 2.311 124 C HA 0.491 4.951 4.460 -0.000 0.000 0.357 124 C C -0.800 174.318 174.990 0.212 0.000 1.086 124 C CA -0.555 58.532 59.018 0.116 0.000 1.486 124 C CB -2.549 25.243 27.740 0.087 0.000 1.974 124 C HN 0.488 nan 8.230 nan 0.000 0.508 125 Y N 1.861 122.185 120.300 0.039 0.000 2.314 125 Y HA 0.312 4.862 4.550 -0.000 0.000 0.317 125 Y C -1.260 174.681 175.900 0.067 0.000 1.234 125 Y CA -0.655 57.478 58.100 0.055 0.000 1.111 125 Y CB 0.579 39.002 38.460 -0.062 0.000 1.283 125 Y HN 0.553 nan 8.280 nan 0.000 0.418 126 D N 6.258 126.488 120.400 -0.283 0.000 2.313 126 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 126 D C 0.801 176.768 176.300 -0.554 0.000 1.142 126 D CA -0.028 53.810 54.000 -0.270 0.000 0.847 126 D CB 1.400 42.159 40.800 -0.067 0.000 1.082 126 D HN 0.951 nan 8.370 nan 0.000 0.480 127 R N 3.356 123.566 120.500 -0.484 0.000 2.064 127 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 127 R C 1.635 177.886 176.300 -0.083 0.000 1.144 127 R CA 1.440 57.338 56.100 -0.337 0.000 0.932 127 R CB 0.099 30.370 30.300 -0.049 0.000 0.833 127 R HN 0.528 nan 8.270 nan 0.000 0.429 128 E N 0.162 120.339 120.200 -0.038 0.000 2.086 128 E HA -0.315 4.035 4.350 -0.000 0.000 0.205 128 E C 1.978 178.591 176.600 0.021 0.000 1.027 128 E CA 1.664 58.067 56.400 0.004 0.000 0.830 128 E CB -0.332 29.366 29.700 -0.003 0.000 0.751 128 E HN 0.518 nan 8.360 nan 0.000 0.456 129 A N 0.957 123.780 122.820 0.004 0.000 1.873 129 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 129 A C 1.869 179.463 177.584 0.016 0.000 1.193 129 A CA 1.811 53.844 52.037 -0.006 0.000 0.629 129 A CB -1.210 17.773 19.000 -0.027 0.000 0.826 129 A HN 0.378 nan 8.150 nan 0.000 0.447 130 W N 0.056 121.290 121.300 -0.110 0.000 2.333 130 W HA -0.148 4.512 4.660 -0.000 0.000 0.316 130 W C 2.228 178.747 176.519 -0.001 0.000 1.215 130 W CA 1.481 58.805 57.345 -0.035 0.000 1.278 130 W CB -0.565 28.891 29.460 -0.008 0.000 1.154 130 W HN 0.507 nan 8.180 nan 0.000 0.486 131 D N 0.029 120.574 120.400 0.243 0.000 2.160 131 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 131 D C 2.115 178.481 176.300 0.110 0.000 1.003 131 D CA 2.449 56.544 54.000 0.159 0.000 0.846 131 D CB -0.449 40.416 40.800 0.109 0.000 0.949 131 D HN 0.101 nan 8.370 nan 0.000 0.446 132 A N 0.239 123.101 122.820 0.070 0.000 1.892 132 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 132 A C 2.846 180.456 177.584 0.042 0.000 1.188 132 A CA 2.035 54.096 52.037 0.040 0.000 0.631 132 A CB -1.093 17.911 19.000 0.008 0.000 0.822 132 A HN 0.530 nan 8.150 nan 0.000 0.447 133 c N -0.771 117.834 118.600 0.010 0.000 2.466 133 c HA 0.020 4.590 4.570 -0.000 0.000 0.278 133 c C 2.521 176.611 174.090 0.001 0.000 1.288 133 c CA 0.501 56.823 56.329 -0.011 0.000 1.722 133 c CB -1.059 41.368 42.510 -0.138 0.000 2.017 133 c HN 0.580 nan 8.230 nan 0.000 0.488 134 I N 1.468 122.058 120.570 0.033 0.000 2.264 134 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 134 I C 2.064 178.225 176.117 0.074 0.000 1.111 134 I CA 1.855 63.196 61.300 0.069 0.000 1.382 134 I CB -1.420 36.686 38.000 0.177 0.000 1.060 134 I HN 0.370 nan 8.210 nan 0.000 0.418 135 D N -0.161 120.293 120.400 0.090 0.000 2.077 135 D HA -0.251 4.388 4.640 -0.000 0.000 0.193 135 D C 2.267 178.612 176.300 0.074 0.000 0.989 135 D CA 1.554 55.606 54.000 0.086 0.000 0.831 135 D CB -0.166 40.687 40.800 0.088 0.000 0.979 135 D HN 0.308 nan 8.370 nan 0.000 0.449 136 H N 0.237 119.289 119.070 -0.030 0.000 2.394 136 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 136 H C 1.940 177.226 175.328 -0.071 0.000 1.113 136 H CA 1.531 57.545 56.048 -0.057 0.000 1.277 136 H CB -0.471 29.253 29.762 -0.063 0.000 1.370 136 H HN 0.246 nan 8.280 nan 0.000 0.506 137 I N -0.089 120.369 120.570 -0.187 0.000 2.252 137 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 137 I C 2.391 178.409 176.117 -0.165 0.000 1.102 137 I CA 1.397 62.547 61.300 -0.251 0.000 1.385 137 I CB -0.319 37.575 38.000 -0.177 0.000 1.064 137 I HN 0.356 nan 8.210 nan 0.000 0.414 138 E N 0.871 121.029 120.200 -0.071 0.000 2.072 138 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 138 E C 1.722 178.201 176.600 -0.203 0.000 0.985 138 E CA 1.254 57.612 56.400 -0.070 0.000 0.801 138 E CB -0.025 29.704 29.700 0.049 0.000 0.750 138 E HN 0.440 nan 8.360 nan 0.000 0.452 139 D N 0.134 120.448 120.400 -0.144 0.000 2.116 139 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 139 D C 1.950 178.136 176.300 -0.190 0.000 0.998 139 D CA 1.404 55.312 54.000 -0.153 0.000 0.836 139 D CB -0.682 40.073 40.800 -0.075 0.000 0.951 139 D HN 0.284 nan 8.370 nan 0.000 0.449 140 G N 0.237 108.918 108.800 -0.199 0.000 2.535 140 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 140 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 140 G C 1.623 176.423 174.900 -0.168 0.000 1.122 140 G CA 0.232 45.217 45.100 -0.193 0.000 0.769 140 G HN 0.308 nan 8.290 nan 0.000 0.549 141 I N -1.072 119.381 120.570 -0.195 0.000 3.526 141 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 141 I C 2.428 178.419 176.117 -0.210 0.000 1.229 141 I CA 0.363 61.557 61.300 -0.176 0.000 1.408 141 I CB 0.187 38.085 38.000 -0.169 0.000 1.127 141 I HN 0.051 nan 8.210 nan 0.000 0.439 142 K N 0.813 121.015 120.400 -0.331 0.000 2.099 142 K HA 0.219 4.539 4.320 -0.000 0.000 0.203 142 K C 1.542 177.965 176.600 -0.294 0.000 1.047 142 K CA 1.119 57.212 56.287 -0.324 0.000 0.963 142 K CB 0.128 32.396 32.500 -0.386 0.000 0.759 142 K HN 0.348 nan 8.250 nan 0.000 0.451 143 G N 0.568 109.198 108.800 -0.284 0.000 2.278 143 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.210 143 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.210 143 G C 0.382 175.096 174.900 -0.309 0.000 1.000 143 G CA -0.124 44.797 45.100 -0.298 0.000 0.635 143 G HN 0.187 nan 8.290 nan 0.000 0.495 144 H N 0.321 119.321 119.070 -0.117 0.000 2.127 144 H HA 0.587 5.143 4.556 -0.000 0.000 0.273 144 H C 0.693 175.945 175.328 -0.127 0.000 1.686 144 H CA 0.782 56.807 56.048 -0.039 0.000 1.464 144 H CB 0.041 29.793 29.762 -0.016 0.000 1.739 144 H HN 0.457 nan 8.280 nan 0.000 0.687 145 H N 0.000 119.141 119.070 0.118 0.000 2.539 145 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 145 H CA 0.000 56.076 56.048 0.047 0.000 1.023 145 H CB 0.000 29.783 29.762 0.035 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496