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 1to0_1_E DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDX XXXXXXXXXX DATA SEQUENCE XXXIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.587 175.510 0.128 0.000 1.280 2 N CA 0.000 53.107 53.050 0.095 0.000 0.885 2 N CB 0.000 38.530 38.487 0.071 0.000 1.341 3 I N 1.497 122.164 120.570 0.161 0.000 2.354 3 I HA 0.293 4.463 4.170 0.000 0.000 0.292 3 I C -0.119 176.111 176.117 0.189 0.000 0.989 3 I CA -0.390 61.041 61.300 0.219 0.000 1.188 3 I CB 1.285 39.479 38.000 0.323 0.000 1.342 3 I HN 0.337 nan 8.210 nan 0.000 0.457 4 N N 6.682 125.491 118.700 0.180 0.000 2.405 4 N HA 0.600 5.340 4.740 0.000 0.000 0.299 4 N C -1.021 174.608 175.510 0.198 0.000 1.075 4 N CA -0.685 52.453 53.050 0.147 0.000 0.884 4 N CB 2.218 40.763 38.487 0.097 0.000 1.194 4 N HN 0.406 nan 8.380 nan 0.000 0.491 5 I N 2.616 123.280 120.570 0.156 0.000 2.448 5 I HA 0.195 4.365 4.170 0.000 0.000 0.281 5 I C -0.629 175.548 176.117 0.100 0.000 1.027 5 I CA -0.717 60.680 61.300 0.162 0.000 1.111 5 I CB 1.738 39.807 38.000 0.115 0.000 1.236 5 I HN 0.151 nan 8.210 nan 0.000 0.452 6 V N 5.682 125.652 119.914 0.094 0.000 2.368 6 V HA 0.325 4.445 4.120 0.000 0.000 0.266 6 V C 0.610 176.727 176.094 0.039 0.000 1.045 6 V CA -0.177 62.155 62.300 0.054 0.000 0.899 6 V CB 0.890 32.736 31.823 0.040 0.000 1.006 6 V HN 0.841 nan 8.190 nan 0.000 0.470 7 T N 3.399 117.968 114.554 0.024 0.000 2.910 7 T HA 0.734 5.084 4.350 0.000 0.000 0.287 7 T C -0.645 174.044 174.700 -0.019 0.000 1.050 7 T CA -0.889 61.216 62.100 0.008 0.000 1.011 7 T CB 2.032 70.915 68.868 0.025 0.000 1.195 7 T HN 0.166 nan 8.240 nan 0.000 0.540 8 I N 1.449 121.982 120.570 -0.061 0.000 2.377 8 I HA 0.643 4.813 4.170 0.000 0.000 0.293 8 I C 1.195 177.276 176.117 -0.061 0.000 0.987 8 I CA 0.335 61.577 61.300 -0.097 0.000 1.185 8 I CB 0.267 38.147 38.000 -0.201 0.000 1.341 8 I HN 1.343 nan 8.210 nan 0.000 0.455 9 G N 6.168 114.954 108.800 -0.022 0.000 2.758 9 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 9 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 9 G C -0.773 174.146 174.900 0.031 0.000 1.389 9 G CA -0.841 44.271 45.100 0.019 0.000 0.845 9 G HN 0.537 nan 8.290 nan 0.000 0.572 10 K N -0.360 120.056 120.400 0.027 0.000 2.123 10 K HA 0.645 4.965 4.320 0.000 0.000 0.259 10 K C 0.576 177.181 176.600 0.009 0.000 0.960 10 K CA -0.763 55.533 56.287 0.015 0.000 0.872 10 K CB 1.213 33.717 32.500 0.007 0.000 1.079 10 K HN 0.485 nan 8.250 nan 0.000 0.440 11 L N 3.294 124.511 121.223 -0.010 0.000 2.704 11 L HA 0.002 4.342 4.340 0.000 0.000 0.279 11 L C 1.261 178.100 176.870 -0.052 0.000 1.147 11 L CA 0.040 54.854 54.840 -0.044 0.000 0.994 11 L CB -0.110 41.910 42.059 -0.066 0.000 1.332 11 L HN 0.566 nan 8.230 nan 0.000 0.471 12 K N 1.748 122.120 120.400 -0.046 0.000 2.366 12 K HA -0.025 4.295 4.320 0.000 0.000 0.198 12 K C 0.317 176.884 176.600 -0.056 0.000 1.044 12 K CA 0.541 56.807 56.287 -0.034 0.000 0.973 12 K CB 0.347 32.839 32.500 -0.013 0.000 0.767 12 K HN 0.403 nan 8.250 nan 0.000 0.475 13 E N 1.463 121.586 120.200 -0.128 0.000 2.052 13 E HA 0.021 4.371 4.350 0.000 0.000 0.283 13 E C 0.180 176.644 176.600 -0.226 0.000 1.071 13 E CA -0.194 56.081 56.400 -0.209 0.000 0.851 13 E CB 1.088 30.494 29.700 -0.491 0.000 1.066 13 E HN -0.020 nan 8.360 nan 0.000 0.396 14 K N 1.942 122.313 120.400 -0.048 0.000 2.089 14 K HA -0.213 4.107 4.320 0.000 0.000 0.210 14 K C 1.924 178.526 176.600 0.003 0.000 1.048 14 K CA 1.799 58.087 56.287 0.001 0.000 0.926 14 K CB -0.573 31.968 32.500 0.068 0.000 0.714 14 K HN 0.628 nan 8.250 nan 0.000 0.448 15 Y N -0.273 120.018 120.300 -0.017 0.000 2.242 15 Y HA -0.019 4.531 4.550 0.000 0.000 0.291 15 Y C 2.044 177.936 175.900 -0.015 0.000 1.137 15 Y CA 0.636 58.725 58.100 -0.018 0.000 1.181 15 Y CB -1.020 37.427 38.460 -0.022 0.000 0.989 15 Y HN -0.127 nan 8.280 nan 0.000 0.527 16 L N -0.004 120.895 121.223 -0.540 0.000 2.156 16 L HA -0.094 4.246 4.340 0.000 0.000 0.208 16 L C 2.552 179.336 176.870 -0.143 0.000 1.095 16 L CA 1.282 55.928 54.840 -0.322 0.000 0.770 16 L CB -0.475 41.319 42.059 -0.442 0.000 0.914 16 L HN 0.156 nan 8.230 nan 0.000 0.439 17 K N 1.083 121.402 120.400 -0.135 0.000 1.988 17 K HA -0.300 4.020 4.320 0.000 0.000 0.221 17 K C 2.169 178.750 176.600 -0.032 0.000 1.053 17 K CA 2.339 58.586 56.287 -0.067 0.000 0.959 17 K CB -0.398 32.071 32.500 -0.053 0.000 0.728 17 K HN 0.392 nan 8.250 nan 0.000 0.447 18 Q N -0.841 118.947 119.800 -0.020 0.000 2.170 18 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 18 Q C 1.915 177.906 176.000 -0.015 0.000 0.976 18 Q CA 1.862 57.657 55.803 -0.014 0.000 0.858 18 Q CB -0.575 28.158 28.738 -0.008 0.000 0.907 18 Q HN 0.378 nan 8.270 nan 0.000 0.433 19 G N 1.673 110.475 108.800 0.003 0.000 2.459 19 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 19 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 19 G C 1.444 176.388 174.900 0.073 0.000 1.183 19 G CA 1.184 46.303 45.100 0.033 0.000 0.776 19 G HN 0.383 nan 8.290 nan 0.000 0.552 20 I N 0.474 121.078 120.570 0.056 0.000 2.163 20 I HA -0.135 4.035 4.170 0.000 0.000 0.240 20 I C 2.774 178.929 176.117 0.064 0.000 1.081 20 I CA 1.257 62.603 61.300 0.077 0.000 1.353 20 I CB -0.381 37.634 38.000 0.025 0.000 1.054 20 I HN 0.253 nan 8.210 nan 0.000 0.407 21 E N 0.522 120.735 120.200 0.022 0.000 2.171 21 E HA -0.284 4.066 4.350 0.000 0.000 0.197 21 E C 2.048 178.645 176.600 -0.005 0.000 0.997 21 E CA 1.359 57.766 56.400 0.011 0.000 0.810 21 E CB -0.097 29.601 29.700 -0.004 0.000 0.738 21 E HN 0.521 nan 8.360 nan 0.000 0.467 22 E N -0.373 119.800 120.200 -0.045 0.000 2.046 22 E HA -0.149 4.201 4.350 0.000 0.000 0.190 22 E C 1.784 178.294 176.600 -0.151 0.000 0.982 22 E CA 0.748 57.070 56.400 -0.131 0.000 0.800 22 E CB 0.003 29.560 29.700 -0.239 0.000 0.756 22 E HN 0.259 nan 8.360 nan 0.000 0.449 23 Y N 0.783 121.038 120.300 -0.075 0.000 2.200 23 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 23 Y C 2.620 178.523 175.900 0.005 0.000 1.137 23 Y CA 1.403 59.441 58.100 -0.102 0.000 1.163 23 Y CB -0.562 37.837 38.460 -0.101 0.000 0.988 23 Y HN 0.032 nan 8.280 nan 0.000 0.518 24 T N -0.090 114.567 114.554 0.171 0.000 2.803 24 T HA -0.235 4.115 4.350 0.000 0.000 0.269 24 T C 1.959 176.729 174.700 0.117 0.000 1.052 24 T CA 1.735 63.914 62.100 0.132 0.000 1.136 24 T CB -0.131 68.788 68.868 0.085 0.000 0.864 24 T HN 0.271 nan 8.240 nan 0.000 0.467 25 K N 0.603 121.052 120.400 0.081 0.000 2.044 25 K HA -0.024 4.296 4.320 0.000 0.000 0.204 25 K C 2.360 179.026 176.600 0.109 0.000 1.049 25 K CA 0.588 56.913 56.287 0.064 0.000 0.945 25 K CB 0.068 32.580 32.500 0.020 0.000 0.724 25 K HN 0.029 nan 8.250 nan 0.000 0.440 26 R N 0.825 121.399 120.500 0.123 0.000 2.200 26 R HA -0.120 4.220 4.340 0.000 0.000 0.234 26 R C 2.098 178.698 176.300 0.500 0.000 1.127 26 R CA 0.641 56.892 56.100 0.253 0.000 0.989 26 R CB -0.584 29.782 30.300 0.111 0.000 0.869 26 R HN 0.251 nan 8.270 nan 0.000 0.459 27 L N 0.161 121.633 121.223 0.415 0.000 2.354 27 L HA 0.158 4.498 4.340 0.000 0.000 0.212 27 L C 1.785 178.791 176.870 0.227 0.000 1.091 27 L CA 1.169 56.249 54.840 0.400 0.000 0.828 27 L CB -0.211 42.049 42.059 0.334 0.000 0.973 27 L HN -0.089 nan 8.230 nan 0.000 0.461 28 S N -0.279 115.506 115.700 0.142 0.000 2.500 28 S HA -0.090 4.380 4.470 0.000 0.000 0.239 28 S C 2.045 176.648 174.600 0.004 0.000 0.989 28 S CA 0.849 59.084 58.200 0.058 0.000 0.951 28 S CB -0.305 62.922 63.200 0.044 0.000 0.759 28 S HN 0.617 nan 8.310 nan 0.000 0.523 29 A N 0.110 122.925 122.820 -0.009 0.000 1.930 29 A HA -0.050 4.270 4.320 0.000 0.000 0.217 29 A C 1.730 179.127 177.584 -0.311 0.000 1.175 29 A CA 1.169 53.090 52.037 -0.194 0.000 0.627 29 A CB -0.644 18.161 19.000 -0.325 0.000 0.815 29 A HN 0.613 nan 8.150 nan 0.000 0.443 30 Y N -0.948 119.242 120.300 -0.183 0.000 2.314 30 Y HA 0.443 4.993 4.550 0.000 0.000 0.294 30 Y C 1.146 176.841 175.900 -0.341 0.000 1.119 30 Y CA 0.673 58.588 58.100 -0.308 0.000 1.179 30 Y CB 0.029 38.153 38.460 -0.561 0.000 1.025 30 Y HN 0.386 nan 8.280 nan 0.000 0.541 31 A N -0.232 122.491 122.820 -0.161 0.000 2.605 31 A HA 0.558 4.878 4.320 0.000 0.000 0.294 31 A C -1.657 175.902 177.584 -0.042 0.000 1.062 31 A CA -1.049 50.918 52.037 -0.118 0.000 0.682 31 A CB 0.993 19.890 19.000 -0.171 0.000 1.278 31 A HN -0.076 nan 8.150 nan 0.000 0.410 32 K N 2.041 122.442 120.400 0.001 0.000 2.284 32 K HA 0.562 4.882 4.320 0.000 0.000 0.287 32 K C -0.249 176.384 176.600 0.055 0.000 1.081 32 K CA -0.278 56.026 56.287 0.027 0.000 0.910 32 K CB -0.359 32.156 32.500 0.024 0.000 1.088 32 K HN 0.750 nan 8.250 nan 0.000 0.478 33 I N -0.700 119.913 120.570 0.071 0.000 2.783 33 I HA 0.583 4.753 4.170 0.000 0.000 0.312 33 I C -0.491 175.675 176.117 0.081 0.000 0.988 33 I CA -0.565 60.794 61.300 0.099 0.000 1.182 33 I CB 1.630 39.704 38.000 0.123 0.000 1.368 33 I HN 0.439 nan 8.210 nan 0.000 0.511 34 D N 3.637 124.090 120.400 0.087 0.000 2.616 34 D HA 0.378 5.018 4.640 0.000 0.000 0.238 34 D C -1.163 175.178 176.300 0.070 0.000 1.354 34 D CA -0.334 53.707 54.000 0.068 0.000 0.970 34 D CB 1.961 42.796 40.800 0.059 0.000 1.369 34 D HN 0.422 nan 8.370 nan 0.000 0.585 35 I N 3.757 124.361 120.570 0.057 0.000 2.441 35 I HA 0.245 4.415 4.170 0.000 0.000 0.287 35 I C 0.528 176.670 176.117 0.041 0.000 1.049 35 I CA -0.071 61.259 61.300 0.051 0.000 1.381 35 I CB 0.896 38.919 38.000 0.038 0.000 1.409 35 I HN 0.288 nan 8.210 nan 0.000 0.523 36 I N 6.428 127.023 120.570 0.042 0.000 2.388 36 I HA 0.259 4.429 4.170 0.000 0.000 0.281 36 I C -0.257 175.874 176.117 0.023 0.000 1.046 36 I CA -0.458 60.861 61.300 0.031 0.000 1.187 36 I CB 0.327 38.347 38.000 0.033 0.000 1.351 36 I HN 0.565 nan 8.210 nan 0.000 0.472 37 E N 7.104 127.315 120.200 0.018 0.000 2.152 37 E HA 0.416 4.766 4.350 0.000 0.000 0.285 37 E C -0.949 175.655 176.600 0.008 0.000 1.043 37 E CA -0.680 55.727 56.400 0.013 0.000 0.839 37 E CB 1.167 30.874 29.700 0.012 0.000 1.069 37 E HN 0.393 nan 8.360 nan 0.000 0.399 38 L N 1.189 122.413 121.223 0.001 0.000 2.334 38 L HA 0.686 5.026 4.340 0.000 0.000 0.273 38 L C -2.661 174.205 176.870 -0.007 0.000 1.013 38 L CA -2.863 51.975 54.840 -0.002 0.000 0.816 38 L CB 0.378 42.435 42.059 -0.004 0.000 1.278 38 L HN 0.172 nan 8.230 nan 0.000 0.431 39 P HA 0.016 nan 4.420 nan 0.000 0.267 39 P C -0.692 176.601 177.300 -0.012 0.000 1.201 39 P CA 0.166 63.263 63.100 -0.005 0.000 0.775 39 P CB 0.381 32.080 31.700 -0.002 0.000 0.854 56 K N 3.645 124.039 120.400 -0.010 0.000 2.404 56 K HA 0.103 4.423 4.320 0.000 0.000 0.194 56 K C 0.185 176.775 176.600 -0.016 0.000 1.023 56 K CA 0.950 57.229 56.287 -0.014 0.000 1.094 56 K CB 0.318 32.809 32.500 -0.014 0.000 0.841 56 K HN 0.787 nan 8.250 nan 0.000 0.523 57 D N 0.707 121.100 120.400 -0.013 0.000 2.347 57 D HA -0.068 4.572 4.640 0.000 0.000 0.215 57 D C 1.643 177.935 176.300 -0.013 0.000 0.976 57 D CA 0.456 54.449 54.000 -0.013 0.000 0.884 57 D CB 0.266 41.060 40.800 -0.010 0.000 0.915 57 D HN 0.187 nan 8.370 nan 0.000 0.526 58 K N 1.150 121.543 120.400 -0.012 0.000 2.057 58 K HA -0.181 4.139 4.320 0.000 0.000 0.207 58 K C 1.628 178.219 176.600 -0.014 0.000 1.049 58 K CA 1.112 57.392 56.287 -0.012 0.000 0.931 58 K CB 0.104 32.598 32.500 -0.010 0.000 0.714 58 K HN 0.116 nan 8.250 nan 0.000 0.440 59 E N -0.653 119.536 120.200 -0.019 0.000 2.110 59 E HA -0.135 4.215 4.350 0.000 0.000 0.193 59 E C 1.930 178.517 176.600 -0.021 0.000 0.988 59 E CA 0.959 57.345 56.400 -0.023 0.000 0.804 59 E CB -0.148 29.532 29.700 -0.034 0.000 0.745 59 E HN 0.540 nan 8.360 nan 0.000 0.458 60 G N 1.511 110.299 108.800 -0.020 0.000 2.442 60 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 60 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 60 G C 1.113 176.004 174.900 -0.014 0.000 1.141 60 G CA 1.033 46.122 45.100 -0.018 0.000 0.763 60 G HN 0.168 nan 8.290 nan 0.000 0.554 61 D N 0.551 120.944 120.400 -0.013 0.000 2.144 61 D HA -0.070 4.570 4.640 0.000 0.000 0.199 61 D C 2.642 178.937 176.300 -0.009 0.000 0.984 61 D CA 0.553 54.547 54.000 -0.010 0.000 0.834 61 D CB -0.132 40.663 40.800 -0.009 0.000 0.955 61 D HN 0.164 nan 8.370 nan 0.000 0.465 62 R N 0.573 121.067 120.500 -0.010 0.000 2.092 62 R HA 0.010 4.350 4.340 0.000 0.000 0.231 62 R C 2.586 178.882 176.300 -0.008 0.000 1.119 62 R CA 0.304 56.399 56.100 -0.009 0.000 0.970 62 R CB -0.825 29.468 30.300 -0.011 0.000 0.864 62 R HN 0.320 nan 8.270 nan 0.000 0.440 63 I N 1.023 121.586 120.570 -0.010 0.000 2.163 63 I HA -0.261 3.909 4.170 0.000 0.000 0.240 63 I C 2.419 178.533 176.117 -0.006 0.000 1.081 63 I CA 1.164 62.460 61.300 -0.008 0.000 1.353 63 I CB -0.351 37.642 38.000 -0.012 0.000 1.054 63 I HN 0.017 nan 8.210 nan 0.000 0.407 64 L N 0.460 121.677 121.223 -0.009 0.000 2.043 64 L HA -0.239 4.101 4.340 0.000 0.000 0.212 64 L C 2.566 179.432 176.870 -0.006 0.000 1.075 64 L CA 1.795 56.629 54.840 -0.010 0.000 0.752 64 L CB -0.735 41.318 42.059 -0.011 0.000 0.891 64 L HN 0.384 nan 8.230 nan 0.000 0.432 65 S N -1.197 114.501 115.700 -0.004 0.000 2.653 65 S HA -0.113 4.357 4.470 0.000 0.000 0.233 65 S C 1.579 176.180 174.600 0.002 0.000 0.970 65 S CA 0.768 58.967 58.200 -0.002 0.000 0.947 65 S CB -0.035 63.164 63.200 -0.002 0.000 0.771 65 S HN 0.210 nan 8.310 nan 0.000 0.538 66 K N 0.344 120.746 120.400 0.002 0.000 2.412 66 K HA 0.492 4.812 4.320 0.000 0.000 0.202 66 K C -0.143 176.463 176.600 0.009 0.000 1.102 66 K CA -0.078 56.213 56.287 0.008 0.000 1.027 66 K CB 0.417 32.923 32.500 0.010 0.000 0.931 66 K HN 0.458 nan 8.250 nan 0.000 0.557 67 I N 1.248 121.819 120.570 0.003 0.000 2.325 67 I HA 0.141 4.311 4.170 0.000 0.000 0.291 67 I C 0.152 176.269 176.117 -0.000 0.000 1.019 67 I CA -0.610 60.690 61.300 -0.000 0.000 1.302 67 I CB 1.607 39.600 38.000 -0.011 0.000 1.401 67 I HN -0.041 nan 8.210 nan 0.000 0.485 68 S N 8.134 123.837 115.700 0.004 0.000 2.580 68 S HA 0.286 4.756 4.470 0.000 0.000 0.274 68 S C -1.019 173.583 174.600 0.002 0.000 1.329 68 S CA -1.310 56.894 58.200 0.007 0.000 1.036 68 S CB 0.963 64.171 63.200 0.014 0.000 0.919 68 S HN 0.493 nan 8.310 nan 0.000 0.515 69 P HA -0.071 nan 4.420 nan 0.000 0.221 69 P C 0.496 177.800 177.300 0.007 0.000 1.150 69 P CA 0.954 64.055 63.100 0.001 0.000 0.800 69 P CB -0.127 31.574 31.700 0.002 0.000 0.787 70 D N -0.560 119.849 120.400 0.014 0.000 2.319 70 D HA 0.142 4.782 4.640 0.000 0.000 0.230 70 D C 0.339 176.660 176.300 0.034 0.000 1.094 70 D CA -0.274 53.741 54.000 0.024 0.000 0.856 70 D CB 0.079 40.894 40.800 0.025 0.000 0.915 70 D HN 0.030 nan 8.370 nan 0.000 0.517 71 A N 0.773 123.607 122.820 0.024 0.000 2.306 71 A HA 0.255 4.575 4.320 0.000 0.000 0.314 71 A C -0.424 177.178 177.584 0.029 0.000 1.164 71 A CA -0.633 51.422 52.037 0.030 0.000 0.822 71 A CB 0.705 19.712 19.000 0.012 0.000 1.130 71 A HN 0.389 nan 8.150 nan 0.000 0.496 72 H N 2.407 121.448 119.070 -0.049 0.000 2.652 72 H HA 0.425 4.981 4.556 0.000 0.000 0.298 72 H C -1.314 173.939 175.328 -0.125 0.000 1.076 72 H CA -0.013 55.989 56.048 -0.077 0.000 1.360 72 H CB 0.880 30.593 29.762 -0.081 0.000 1.421 72 H HN 0.288 nan 8.280 nan 0.000 0.464 73 V N 8.607 128.273 119.914 -0.413 0.000 2.328 73 V HA 0.180 4.300 4.120 0.000 0.000 0.278 73 V C 0.536 176.434 176.094 -0.326 0.000 1.021 73 V CA -0.562 61.562 62.300 -0.294 0.000 0.838 73 V CB 0.967 32.683 31.823 -0.177 0.000 0.999 73 V HN 0.628 nan 8.190 nan 0.000 0.447 74 I N 4.985 125.368 120.570 -0.312 0.000 2.291 74 I HA 0.517 4.687 4.170 0.000 0.000 0.290 74 I C 0.648 176.741 176.117 -0.039 0.000 1.050 74 I CA -0.171 60.999 61.300 -0.217 0.000 1.245 74 I CB 1.205 38.958 38.000 -0.411 0.000 1.405 74 I HN 0.627 nan 8.210 nan 0.000 0.478 75 A N 7.557 130.374 122.820 -0.004 0.000 2.289 75 A HA 0.642 4.962 4.320 0.000 0.000 0.298 75 A C -0.547 177.093 177.584 0.093 0.000 1.208 75 A CA -0.518 51.544 52.037 0.042 0.000 0.845 75 A CB 0.472 19.473 19.000 0.001 0.000 1.125 75 A HN 0.580 nan 8.150 nan 0.000 0.517 76 L N 2.227 123.519 121.223 0.115 0.000 2.313 76 L HA 0.553 4.893 4.340 0.000 0.000 0.282 76 L C 0.541 177.447 176.870 0.060 0.000 1.092 76 L CA 0.867 55.778 54.840 0.118 0.000 0.831 76 L CB 0.888 42.989 42.059 0.070 0.000 1.159 76 L HN 0.797 nan 8.230 nan 0.000 0.442 77 A N 3.660 126.516 122.820 0.059 0.000 2.459 77 A HA 0.519 4.839 4.320 0.000 0.000 0.296 77 A C 0.951 178.545 177.584 0.018 0.000 1.039 77 A CA -0.615 51.437 52.037 0.025 0.000 0.698 77 A CB 0.961 19.971 19.000 0.016 0.000 1.261 77 A HN 0.606 nan 8.150 nan 0.000 0.405 78 I N 1.065 121.631 120.570 -0.007 0.000 2.194 78 I HA -0.255 3.915 4.170 0.000 0.000 0.246 78 I C 1.368 177.477 176.117 -0.013 0.000 1.093 78 I CA 2.714 64.000 61.300 -0.024 0.000 1.355 78 I CB -1.625 36.351 38.000 -0.039 0.000 1.046 78 I HN 0.833 nan 8.210 nan 0.000 0.413 79 E N 1.988 122.183 120.200 -0.008 0.000 2.511 79 E HA 0.221 4.571 4.350 0.000 0.000 0.196 79 E C 1.371 177.970 176.600 -0.002 0.000 1.066 79 E CA 0.397 56.793 56.400 -0.007 0.000 0.871 79 E CB -0.804 28.892 29.700 -0.007 0.000 0.863 79 E HN 0.544 nan 8.360 nan 0.000 0.520 80 G N 0.786 109.591 108.800 0.007 0.000 2.611 80 G HA2 0.121 4.081 3.960 0.000 0.000 0.273 80 G HA3 0.121 4.081 3.960 0.000 0.000 0.273 80 G C 0.011 174.914 174.900 0.005 0.000 1.305 80 G CA -0.789 44.318 45.100 0.013 0.000 1.010 80 G HN -0.056 nan 8.290 nan 0.000 0.509 84 T N -1.963 112.526 114.554 -0.108 0.000 2.754 84 T HA 0.081 4.431 4.350 0.000 0.000 0.286 84 T C 1.450 176.077 174.700 -0.121 0.000 0.997 84 T CA 0.212 62.251 62.100 -0.102 0.000 0.982 84 T CB 1.201 70.027 68.868 -0.070 0.000 1.027 84 T HN 0.650 nan 8.240 nan 0.000 0.529 85 S N 0.132 115.768 115.700 -0.107 0.000 2.402 85 S HA -0.145 4.325 4.470 0.000 0.000 0.229 85 S C 1.593 176.135 174.600 -0.097 0.000 1.021 85 S CA 1.078 59.213 58.200 -0.109 0.000 0.974 85 S CB -0.721 62.432 63.200 -0.078 0.000 0.800 85 S HN 0.792 nan 8.310 nan 0.000 0.484 86 E N 1.727 121.880 120.200 -0.079 0.000 2.028 86 E HA -0.068 4.282 4.350 0.000 0.000 0.191 86 E C 2.174 178.725 176.600 -0.081 0.000 0.988 86 E CA 1.549 57.906 56.400 -0.073 0.000 0.799 86 E CB -0.380 29.287 29.700 -0.055 0.000 0.755 86 E HN 0.699 nan 8.360 nan 0.000 0.447 87 E N 0.367 120.519 120.200 -0.080 0.000 2.160 87 E HA -0.165 4.185 4.350 0.000 0.000 0.195 87 E C 1.864 178.411 176.600 -0.088 0.000 0.991 87 E CA 0.583 56.936 56.400 -0.079 0.000 0.810 87 E CB -0.108 29.547 29.700 -0.074 0.000 0.742 87 E HN 0.174 nan 8.360 nan 0.000 0.466 88 L N 0.213 121.376 121.223 -0.099 0.000 2.376 88 L HA 0.004 4.344 4.340 0.000 0.000 0.219 88 L C 1.977 178.779 176.870 -0.113 0.000 1.133 88 L CA 1.142 55.927 54.840 -0.091 0.000 0.816 88 L CB -0.482 41.512 42.059 -0.108 0.000 0.933 88 L HN 0.028 nan 8.230 nan 0.000 0.449 89 A N -0.451 122.291 122.820 -0.131 0.000 1.935 89 A HA -0.188 4.132 4.320 0.000 0.000 0.214 89 A C 2.085 179.578 177.584 -0.151 0.000 1.178 89 A CA 1.149 53.083 52.037 -0.171 0.000 0.640 89 A CB -0.504 18.408 19.000 -0.148 0.000 0.825 89 A HN 0.556 nan 8.150 nan 0.000 0.447 90 D N -0.367 119.964 120.400 -0.115 0.000 2.097 90 D HA -0.153 4.487 4.640 0.000 0.000 0.195 90 D C 1.735 177.962 176.300 -0.122 0.000 0.989 90 D CA 1.944 55.882 54.000 -0.103 0.000 0.827 90 D CB -0.152 40.596 40.800 -0.086 0.000 0.966 90 D HN 0.303 nan 8.370 nan 0.000 0.456 91 T N 0.885 115.366 114.554 -0.122 0.000 2.720 91 T HA -0.115 4.235 4.350 0.000 0.000 0.268 91 T C 2.124 176.728 174.700 -0.159 0.000 1.037 91 T CA 1.016 63.033 62.100 -0.138 0.000 1.144 91 T CB -0.130 68.683 68.868 -0.091 0.000 0.864 91 T HN 0.239 nan 8.240 nan 0.000 0.444 92 I N 0.689 121.167 120.570 -0.154 0.000 2.353 92 I HA -0.101 4.069 4.170 0.000 0.000 0.248 92 I C 2.435 178.463 176.117 -0.148 0.000 1.119 92 I CA 1.145 62.342 61.300 -0.173 0.000 1.417 92 I CB -0.292 37.522 38.000 -0.311 0.000 1.078 92 I HN 0.200 nan 8.210 nan 0.000 0.421 93 D N 1.291 121.604 120.400 -0.145 0.000 2.097 93 D HA -0.242 4.398 4.640 0.000 0.000 0.197 93 D C 2.159 178.433 176.300 -0.045 0.000 0.984 93 D CA 1.517 55.470 54.000 -0.078 0.000 0.826 93 D CB 0.029 40.785 40.800 -0.073 0.000 0.973 93 D HN 0.063 nan 8.370 nan 0.000 0.460 94 K N -0.207 120.140 120.400 -0.088 0.000 2.009 94 K HA -0.143 4.177 4.320 0.000 0.000 0.210 94 K C 2.370 178.926 176.600 -0.073 0.000 1.049 94 K CA 1.267 57.492 56.287 -0.104 0.000 0.929 94 K CB -0.298 32.053 32.500 -0.247 0.000 0.714 94 K HN 0.182 nan 8.250 nan 0.000 0.440 95 L N 0.529 121.663 121.223 -0.147 0.000 2.043 95 L HA -0.235 4.105 4.340 0.000 0.000 0.212 95 L C 2.612 179.485 176.870 0.005 0.000 1.075 95 L CA 1.471 56.233 54.840 -0.130 0.000 0.752 95 L CB -0.613 41.307 42.059 -0.232 0.000 0.891 95 L HN 0.335 nan 8.230 nan 0.000 0.432 96 A N -0.850 121.985 122.820 0.025 0.000 1.978 96 A HA -0.190 4.130 4.320 0.000 0.000 0.220 96 A C 2.335 179.969 177.584 0.082 0.000 1.170 96 A CA 2.312 54.389 52.037 0.066 0.000 0.636 96 A CB -0.751 18.300 19.000 0.086 0.000 0.810 96 A HN 0.436 nan 8.150 nan 0.000 0.448 97 T N -1.905 112.720 114.554 0.117 0.000 2.978 97 T HA 0.001 4.351 4.350 0.000 0.000 0.262 97 T C 1.070 175.865 174.700 0.159 0.000 1.063 97 T CA 0.885 63.070 62.100 0.142 0.000 1.140 97 T CB -0.280 68.699 68.868 0.186 0.000 0.886 97 T HN 0.493 nan 8.240 nan 0.000 0.470 98 Y N 1.103 121.383 120.300 -0.033 0.000 2.462 98 Y HA 0.376 4.926 4.550 0.000 0.000 0.293 98 Y C 1.893 177.780 175.900 -0.022 0.000 1.195 98 Y CA -0.578 57.503 58.100 -0.031 0.000 1.276 98 Y CB -0.507 37.925 38.460 -0.046 0.000 1.082 98 Y HN 0.345 nan 8.280 nan 0.000 0.514 99 G N -0.538 108.315 108.800 0.088 0.000 2.268 99 G HA2 -0.271 3.689 3.960 0.000 0.000 0.240 99 G HA3 -0.271 3.689 3.960 0.000 0.000 0.240 99 G C 0.465 175.397 174.900 0.054 0.000 1.010 99 G CA -0.267 44.864 45.100 0.052 0.000 0.618 99 G HN 0.115 nan 8.290 nan 0.000 0.516 100 K N 2.267 122.701 120.400 0.057 0.000 2.046 100 K HA 0.250 4.570 4.320 0.000 0.000 0.248 100 K C 1.609 178.237 176.600 0.046 0.000 1.123 100 K CA 0.831 57.144 56.287 0.044 0.000 1.145 100 K CB 0.340 32.843 32.500 0.006 0.000 1.028 100 K HN 0.716 nan 8.250 nan 0.000 0.354 101 S N 1.262 116.994 115.700 0.052 0.000 2.561 101 S HA -0.003 4.467 4.470 0.000 0.000 0.225 101 S C 0.441 175.080 174.600 0.065 0.000 0.977 101 S CA 0.205 58.441 58.200 0.059 0.000 0.926 101 S CB 0.214 63.444 63.200 0.050 0.000 0.769 101 S HN 0.231 nan 8.310 nan 0.000 0.533 102 K N 2.052 122.489 120.400 0.062 0.000 2.425 102 K HA 0.528 4.848 4.320 0.000 0.000 0.259 102 K C -1.455 175.183 176.600 0.064 0.000 0.978 102 K CA -0.415 55.910 56.287 0.063 0.000 0.883 102 K CB 1.904 34.434 32.500 0.050 0.000 1.110 102 K HN 0.072 nan 8.250 nan 0.000 0.436 103 V N 2.658 122.613 119.914 0.068 0.000 2.409 103 V HA 0.347 4.467 4.120 0.000 0.000 0.291 103 V C -0.189 175.907 176.094 0.004 0.000 1.020 103 V CA -0.642 61.672 62.300 0.023 0.000 0.848 103 V CB 1.768 33.605 31.823 0.022 0.000 0.990 103 V HN 0.647 nan 8.190 nan 0.000 0.430 104 T N 5.603 120.109 114.554 -0.079 0.000 2.786 104 T HA 0.626 4.976 4.350 0.000 0.000 0.283 104 T C -0.663 173.952 174.700 -0.142 0.000 0.992 104 T CA -0.148 61.932 62.100 -0.034 0.000 0.954 104 T CB 0.655 69.519 68.868 -0.006 0.000 0.934 104 T HN 0.275 nan 8.240 nan 0.000 0.440 105 F N 2.073 122.057 119.950 0.058 0.000 2.404 105 F HA 0.577 5.104 4.527 0.000 0.000 0.339 105 F C 0.182 175.998 175.800 0.027 0.000 1.105 105 F CA -0.816 57.215 58.000 0.052 0.000 1.087 105 F CB 1.336 40.376 39.000 0.067 0.000 1.143 105 F HN 0.179 nan 8.300 nan 0.000 0.491 106 V N 5.252 125.270 119.914 0.173 0.000 2.448 106 V HA 0.455 4.575 4.120 0.000 0.000 0.295 106 V C -0.189 175.951 176.094 0.077 0.000 1.025 106 V CA -0.761 61.595 62.300 0.092 0.000 0.859 106 V CB 1.744 33.589 31.823 0.036 0.000 0.988 106 V HN 0.517 nan 8.190 nan 0.000 0.431 107 I N 3.737 124.335 120.570 0.046 0.000 2.389 107 I HA 0.574 4.744 4.170 0.000 0.000 0.288 107 I C 0.883 176.990 176.117 -0.017 0.000 0.999 107 I CA -0.348 60.963 61.300 0.018 0.000 1.129 107 I CB 1.879 39.889 38.000 0.015 0.000 1.288 107 I HN 0.718 nan 8.210 nan 0.000 0.444 108 G N 3.643 112.426 108.800 -0.028 0.000 2.537 108 G HA2 0.520 4.480 3.960 0.000 0.000 0.273 108 G HA3 0.520 4.480 3.960 0.000 0.000 0.273 108 G C 0.308 175.107 174.900 -0.169 0.000 1.189 108 G CA -0.244 44.813 45.100 -0.072 0.000 0.881 108 G HN 0.723 nan 8.290 nan 0.000 0.535 109 G N -0.791 107.853 108.800 -0.260 0.000 2.494 109 G HA2 0.359 4.319 3.960 0.000 0.000 0.270 109 G HA3 0.359 4.319 3.960 0.000 0.000 0.270 109 G C 1.641 176.394 174.900 -0.245 0.000 1.423 109 G CA 0.826 45.599 45.100 -0.545 0.000 1.055 109 G HN 1.131 nan 8.290 nan 0.000 0.536 110 S N -0.179 115.449 115.700 -0.121 0.000 2.365 110 S HA -0.222 4.248 4.470 0.000 0.000 0.225 110 S C 2.451 177.061 174.600 0.016 0.000 1.039 110 S CA 1.951 60.194 58.200 0.071 0.000 1.033 110 S CB -0.921 62.338 63.200 0.099 0.000 0.887 110 S HN 0.806 nan 8.310 nan 0.000 0.447 111 L N -0.747 120.466 121.223 -0.017 0.000 2.450 111 L HA 0.335 4.675 4.340 0.000 0.000 0.224 111 L C 1.417 178.276 176.870 -0.018 0.000 1.149 111 L CA 0.486 55.318 54.840 -0.014 0.000 0.816 111 L CB -2.028 40.019 42.059 -0.021 0.000 0.932 111 L HN 0.675 nan 8.230 nan 0.000 0.449 112 G N 0.607 109.389 108.800 -0.029 0.000 2.587 112 G HA2 -0.166 3.794 3.960 0.000 0.000 0.212 112 G HA3 -0.166 3.794 3.960 0.000 0.000 0.212 112 G C -0.831 174.050 174.900 -0.031 0.000 1.327 112 G CA -0.250 44.835 45.100 -0.024 0.000 0.898 112 G HN 0.185 nan 8.290 nan 0.000 0.551 113 L N 1.098 122.308 121.223 -0.021 0.000 2.322 113 L HA 0.591 4.931 4.340 0.000 0.000 0.281 113 L C 1.238 178.098 176.870 -0.017 0.000 1.014 113 L CA -0.365 54.463 54.840 -0.020 0.000 0.815 113 L CB 1.953 44.003 42.059 -0.015 0.000 1.247 113 L HN 1.014 nan 8.230 nan 0.000 0.421 114 S N -0.095 115.594 115.700 -0.017 0.000 2.585 114 S HA 0.070 4.540 4.470 0.000 0.000 0.273 114 S C 0.526 175.117 174.600 -0.014 0.000 1.339 114 S CA -0.690 57.501 58.200 -0.015 0.000 1.028 114 S CB 1.156 64.347 63.200 -0.015 0.000 0.906 114 S HN 0.602 nan 8.310 nan 0.000 0.528 115 D N 1.650 122.042 120.400 -0.012 0.000 2.172 115 D HA -0.121 4.519 4.640 0.000 0.000 0.196 115 D C 2.188 178.479 176.300 -0.014 0.000 0.999 115 D CA 2.167 56.159 54.000 -0.013 0.000 0.856 115 D CB -0.853 39.941 40.800 -0.011 0.000 0.934 115 D HN 0.889 nan 8.370 nan 0.000 0.453 116 T N -1.902 112.644 114.554 -0.014 0.000 2.904 116 T HA -0.011 4.339 4.350 0.000 0.000 0.267 116 T C 1.343 176.031 174.700 -0.019 0.000 1.059 116 T CA 0.252 62.342 62.100 -0.016 0.000 1.137 116 T CB -0.462 68.398 68.868 -0.014 0.000 0.879 116 T HN -0.098 nan 8.240 nan 0.000 0.467 120 R N 2.225 122.702 120.500 -0.038 0.000 2.148 120 R HA 0.204 4.544 4.340 0.000 0.000 0.227 120 R C 0.124 176.381 176.300 -0.073 0.000 1.103 120 R CA 1.374 57.446 56.100 -0.047 0.000 0.983 120 R CB -0.490 29.786 30.300 -0.041 0.000 0.874 120 R HN 0.212 nan 8.270 nan 0.000 0.451 121 A N 1.098 123.873 122.820 -0.075 0.000 2.546 121 A HA 0.011 4.331 4.320 0.000 0.000 0.243 121 A C 0.229 177.732 177.584 -0.136 0.000 1.063 121 A CA 0.353 52.325 52.037 -0.107 0.000 0.757 121 A CB 0.112 19.067 19.000 -0.076 0.000 0.991 121 A HN 0.478 nan 8.150 nan 0.000 0.503 122 D N 1.330 121.588 120.400 -0.236 0.000 2.271 122 D HA 0.038 4.678 4.640 0.000 0.000 0.206 122 D C 0.105 176.289 176.300 -0.195 0.000 0.967 122 D CA 1.128 54.966 54.000 -0.269 0.000 0.867 122 D CB 0.504 40.965 40.800 -0.565 0.000 0.960 122 D HN 0.780 nan 8.370 nan 0.000 0.509 123 E N 0.117 120.203 120.200 -0.190 0.000 2.321 123 E HA 0.280 4.630 4.350 0.000 0.000 0.278 123 E C -1.033 175.539 176.600 -0.046 0.000 0.902 123 E CA -0.547 55.805 56.400 -0.080 0.000 0.758 123 E CB 2.533 32.219 29.700 -0.023 0.000 1.213 123 E HN -0.197 nan 8.360 nan 0.000 0.426 124 K N 2.333 122.725 120.400 -0.013 0.000 2.265 124 K HA 0.441 4.761 4.320 0.000 0.000 0.267 124 K C -1.111 175.513 176.600 0.041 0.000 0.994 124 K CA -0.828 55.467 56.287 0.012 0.000 0.860 124 K CB 1.426 33.928 32.500 0.003 0.000 1.099 124 K HN 0.190 nan 8.250 nan 0.000 0.448 125 L N 1.650 122.928 121.223 0.091 0.000 2.341 125 L HA 0.419 4.759 4.340 0.000 0.000 0.278 125 L C -0.685 176.290 176.870 0.175 0.000 1.005 125 L CA -0.030 54.886 54.840 0.127 0.000 0.818 125 L CB 1.961 44.147 42.059 0.212 0.000 1.259 125 L HN 0.534 nan 8.230 nan 0.000 0.418 126 S N 3.388 119.156 115.700 0.113 0.000 2.501 126 S HA 0.532 5.002 4.470 0.000 0.000 0.301 126 S C 0.363 175.050 174.600 0.144 0.000 1.096 126 S CA -0.402 57.879 58.200 0.134 0.000 1.063 126 S CB 0.648 63.869 63.200 0.035 0.000 1.042 126 S HN 0.602 nan 8.310 nan 0.000 0.494 127 F N 2.418 122.319 119.950 -0.081 0.000 2.731 127 F HA 0.287 4.814 4.527 -0.000 0.000 0.298 127 F C 1.012 176.746 175.800 -0.110 0.000 1.106 127 F CA 0.243 58.202 58.000 -0.069 0.000 1.329 127 F CB 0.651 39.631 39.000 -0.034 0.000 1.100 127 F HN 0.712 nan 8.300 nan 0.000 0.592 128 S N -1.728 113.953 115.700 -0.032 0.000 2.718 128 S HA 0.200 4.670 4.470 0.000 0.000 0.271 128 S C -1.242 173.279 174.600 -0.132 0.000 0.999 128 S CA -1.452 56.694 58.200 -0.089 0.000 0.899 128 S CB 1.236 64.368 63.200 -0.112 0.000 1.148 128 S HN -0.184 nan 8.310 nan 0.000 0.463 132 F N 2.341 122.293 119.950 0.004 0.000 2.480 132 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 132 F C -1.853 173.930 175.800 -0.030 0.000 1.091 132 F CA -2.755 55.235 58.000 -0.016 0.000 0.972 132 F CB 1.473 40.453 39.000 -0.033 0.000 1.150 132 F HN 0.278 nan 8.300 nan 0.000 0.467 133 P HA 0.007 nan 4.420 nan 0.000 0.265 133 P C 0.033 177.298 177.300 -0.058 0.000 1.193 133 P CA 0.084 63.172 63.100 -0.020 0.000 0.765 133 P CB 0.279 31.925 31.700 -0.090 0.000 0.823 134 H N 1.658 120.743 119.070 0.024 0.000 2.492 134 H HA -0.216 4.340 4.556 0.000 0.000 0.296 134 H C 1.410 176.722 175.328 -0.027 0.000 1.095 134 H CA 1.475 57.520 56.048 -0.005 0.000 1.281 134 H CB -0.405 29.351 29.762 -0.010 0.000 1.374 134 H HN 0.362 nan 8.280 nan 0.000 0.545 135 Q N 0.726 120.331 119.800 -0.325 0.000 2.049 135 Q HA 0.009 4.349 4.340 0.000 0.000 0.198 135 Q C 1.341 177.267 176.000 -0.124 0.000 0.971 135 Q CA 0.239 55.937 55.803 -0.176 0.000 0.833 135 Q CB -0.686 27.902 28.738 -0.250 0.000 0.896 135 Q HN 0.454 nan 8.270 nan 0.000 0.434 139 L N 2.051 123.226 121.223 -0.080 0.000 2.005 139 L HA 0.088 4.428 4.340 0.000 0.000 0.207 139 L C 1.872 178.679 176.870 -0.104 0.000 1.072 139 L CA 1.905 56.708 54.840 -0.062 0.000 0.744 139 L CB -0.400 41.641 42.059 -0.030 0.000 0.895 139 L HN 0.354 nan 8.230 nan 0.000 0.433 140 I N -0.690 119.821 120.570 -0.100 0.000 2.248 140 I HA -0.308 3.862 4.170 0.000 0.000 0.248 140 I C 2.387 178.466 176.117 -0.062 0.000 1.107 140 I CA 1.393 62.654 61.300 -0.066 0.000 1.373 140 I CB -0.470 37.513 38.000 -0.029 0.000 1.055 140 I HN 0.396 nan 8.210 nan 0.000 0.418 141 L N 0.505 121.620 121.223 -0.180 0.000 2.056 141 L HA -0.101 4.239 4.340 0.000 0.000 0.207 141 L C 2.371 179.146 176.870 -0.159 0.000 1.078 141 L CA 1.719 56.455 54.840 -0.174 0.000 0.749 141 L CB -0.546 41.333 42.059 -0.301 0.000 0.901 141 L HN -0.035 nan 8.230 nan 0.000 0.433 142 V N 0.089 119.912 119.914 -0.153 0.000 2.490 142 V HA -0.229 3.891 4.120 0.000 0.000 0.250 142 V C 2.719 178.689 176.094 -0.208 0.000 1.061 142 V CA 1.843 64.073 62.300 -0.117 0.000 1.064 142 V CB -0.817 30.981 31.823 -0.042 0.000 0.670 142 V HN 0.544 nan 8.190 nan 0.000 0.461 143 E N -0.062 119.904 120.200 -0.391 0.000 2.072 143 E HA -0.206 4.144 4.350 0.000 0.000 0.191 143 E C 2.313 178.805 176.600 -0.180 0.000 0.985 143 E CA 1.159 57.200 56.400 -0.598 0.000 0.801 143 E CB -0.055 29.286 29.700 -0.599 0.000 0.750 143 E HN 0.519 nan 8.360 nan 0.000 0.452 144 Q N 0.476 120.237 119.800 -0.064 0.000 2.050 144 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 144 Q C 2.505 178.489 176.000 -0.027 0.000 0.980 144 Q CA 0.939 56.735 55.803 -0.012 0.000 0.840 144 Q CB -0.425 28.345 28.738 0.054 0.000 0.898 144 Q HN 0.417 nan 8.270 nan 0.000 0.424 145 I N -0.267 120.282 120.570 -0.035 0.000 2.127 145 I HA -0.339 3.831 4.170 0.000 0.000 0.241 145 I C 2.308 178.507 176.117 0.137 0.000 1.075 145 I CA 1.582 62.894 61.300 0.020 0.000 1.334 145 I CB -0.514 37.516 38.000 0.050 0.000 1.040 145 I HN 0.155 nan 8.210 nan 0.000 0.405 146 Y N 1.767 122.082 120.300 0.024 0.000 2.128 146 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 146 Y C 2.843 178.740 175.900 -0.005 0.000 1.154 146 Y CA 2.046 60.174 58.100 0.047 0.000 1.149 146 Y CB -0.332 38.162 38.460 0.057 0.000 0.976 146 Y HN -0.013 nan 8.280 nan 0.000 0.505 147 R N 0.307 120.874 120.500 0.111 0.000 2.091 147 R HA -0.198 4.142 4.340 0.000 0.000 0.238 147 R C 2.330 178.569 176.300 -0.102 0.000 1.136 147 R CA 1.426 57.538 56.100 0.020 0.000 0.959 147 R CB -0.616 29.705 30.300 0.035 0.000 0.856 147 R HN 0.459 nan 8.270 nan 0.000 0.437 148 A N 0.445 123.185 122.820 -0.133 0.000 1.858 148 A HA -0.157 4.163 4.320 0.000 0.000 0.216 148 A C 1.973 179.378 177.584 -0.299 0.000 1.190 148 A CA 1.382 53.283 52.037 -0.227 0.000 0.617 148 A CB -0.832 17.989 19.000 -0.298 0.000 0.827 148 A HN 0.397 nan 8.150 nan 0.000 0.443 149 F N 0.104 119.892 119.950 -0.271 0.000 2.161 149 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 149 F C 2.618 178.164 175.800 -0.423 0.000 1.089 149 F CA 1.520 59.298 58.000 -0.369 0.000 1.282 149 F CB -0.166 38.481 39.000 -0.589 0.000 1.010 149 F HN 0.115 nan 8.300 nan 0.000 0.485 150 R N -0.026 120.283 120.500 -0.318 0.000 2.115 150 R HA -0.046 4.294 4.340 0.000 0.000 0.226 150 R C 2.205 178.444 176.300 -0.102 0.000 1.100 150 R CA 1.075 57.029 56.100 -0.243 0.000 0.980 150 R CB -0.706 29.437 30.300 -0.261 0.000 0.875 150 R HN 0.357 nan 8.270 nan 0.000 0.445 151 I N 1.082 121.589 120.570 -0.106 0.000 2.617 151 I HA -0.178 3.992 4.170 0.000 0.000 0.256 151 I C 1.511 177.593 176.117 -0.057 0.000 1.167 151 I CA 0.824 62.082 61.300 -0.070 0.000 1.469 151 I CB -0.165 37.787 38.000 -0.081 0.000 1.098 151 I HN 0.093 nan 8.210 nan 0.000 0.436 152 N N 0.280 118.939 118.700 -0.068 0.000 2.409 152 N HA 0.042 4.782 4.740 0.000 0.000 0.174 152 N C 1.067 176.590 175.510 0.021 0.000 1.037 152 N CA 0.424 53.453 53.050 -0.035 0.000 0.898 152 N CB 0.342 38.790 38.487 -0.065 0.000 1.010 152 N HN 0.281 nan 8.380 nan 0.000 0.445 153 R N 0.000 120.527 120.500 0.045 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.157 56.100 0.094 0.000 0.921 153 R CB 0.000 30.417 30.300 0.195 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535