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 1bkz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNVPHKSSLP EGIRPGTVLR IRGLVPPNAS RFHVNLLCGE EQGSDAALHF DATA SEQUENCE NPRLDTSEVV FNSKEQGSWG REERGPGVPF QRGQPFEVLI IASDDGFKAV DATA SEQUENCE VGDAQYHHFR HRLPLARVRL VEVGGDVQLD SVRIF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 2 N N -0.274 118.404 118.700 -0.036 0.000 2.545 2 N HA 0.527 5.267 4.740 0.000 0.000 0.190 2 N C 0.078 175.591 175.510 0.005 0.000 1.043 2 N CA 0.295 53.328 53.050 -0.028 0.000 0.879 2 N CB 1.194 39.646 38.487 -0.058 0.000 1.210 2 N HN 1.239 nan 8.380 nan 0.000 0.437 3 V N -0.192 119.729 119.914 0.011 0.000 2.635 3 V HA 0.137 4.257 4.120 0.000 0.000 0.260 3 V C -3.115 173.013 176.094 0.057 0.000 1.812 3 V CA -1.074 61.254 62.300 0.047 0.000 0.828 3 V CB 1.779 33.673 31.823 0.119 0.000 1.364 3 V HN 0.117 nan 8.190 nan 0.000 0.434 4 P HA 0.334 nan 4.420 nan 0.000 0.226 4 P C -0.666 176.678 177.300 0.073 0.000 1.832 4 P CA 0.049 63.183 63.100 0.057 0.000 1.092 4 P CB -0.274 31.454 31.700 0.047 0.000 1.873 5 H N 2.336 121.409 119.070 0.004 0.000 2.886 5 H HA 0.276 4.833 4.556 0.000 0.000 0.329 5 H C -0.227 175.113 175.328 0.020 0.000 1.044 5 H CA 0.822 56.873 56.048 0.006 0.000 1.456 5 H CB 0.525 30.284 29.762 -0.006 0.000 1.464 5 H HN -0.025 nan 8.280 nan 0.000 0.573 6 K N 2.639 122.687 120.400 -0.587 0.000 2.443 6 K HA 0.408 4.728 4.320 0.000 0.000 0.252 6 K C -1.344 175.002 176.600 -0.424 0.000 0.933 6 K CA -0.599 55.489 56.287 -0.332 0.000 0.792 6 K CB 2.042 34.444 32.500 -0.162 0.000 1.185 6 K HN 0.463 nan 8.250 nan 0.000 0.425 7 S N 0.904 116.521 115.700 -0.139 0.000 2.605 7 S HA 0.354 4.824 4.470 0.000 0.000 0.308 7 S C -1.106 173.488 174.600 -0.011 0.000 1.113 7 S CA -0.600 57.578 58.200 -0.037 0.000 1.049 7 S CB 1.479 64.742 63.200 0.105 0.000 1.001 7 S HN 0.503 nan 8.310 nan 0.000 0.480 8 S N 3.177 118.866 115.700 -0.018 0.000 2.562 8 S HA 0.619 5.089 4.470 0.000 0.000 0.275 8 S C -0.599 174.005 174.600 0.006 0.000 1.281 8 S CA -0.575 57.622 58.200 -0.005 0.000 1.045 8 S CB 0.071 63.265 63.200 -0.011 0.000 0.962 8 S HN 0.637 nan 8.310 nan 0.000 0.503 9 L N 6.351 127.582 121.223 0.014 0.000 2.495 9 L HA 0.339 4.679 4.340 0.000 0.000 0.248 9 L C -1.932 174.949 176.870 0.019 0.000 1.229 9 L CA -1.667 53.185 54.840 0.020 0.000 0.942 9 L CB 1.367 43.445 42.059 0.032 0.000 1.242 9 L HN 0.478 nan 8.230 nan 0.000 0.484 10 P HA -0.207 nan 4.420 nan 0.000 0.216 10 P C 0.856 178.165 177.300 0.014 0.000 1.157 10 P CA 1.475 64.582 63.100 0.011 0.000 0.880 10 P CB 0.319 32.025 31.700 0.009 0.000 0.791 11 E N -0.870 119.340 120.200 0.017 0.000 2.489 11 E HA 0.240 4.590 4.350 0.000 0.000 0.193 11 E C 1.109 177.723 176.600 0.023 0.000 1.057 11 E CA 0.264 56.675 56.400 0.019 0.000 0.866 11 E CB -0.194 29.518 29.700 0.020 0.000 0.916 11 E HN 0.177 nan 8.360 nan 0.000 0.500 12 G N 2.345 111.161 108.800 0.027 0.000 2.645 12 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 12 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 12 G C -0.140 174.787 174.900 0.046 0.000 1.331 12 G CA -0.102 45.020 45.100 0.036 0.000 0.890 12 G HN 0.282 nan 8.290 nan 0.000 0.572 13 I N -2.681 117.923 120.570 0.057 0.000 2.828 13 I HA 0.936 5.106 4.170 0.000 0.000 0.302 13 I C -0.126 176.021 176.117 0.051 0.000 1.101 13 I CA -1.432 59.911 61.300 0.071 0.000 1.031 13 I CB 2.280 40.351 38.000 0.117 0.000 1.231 13 I HN 0.828 nan 8.210 nan 0.000 0.427 14 R N 2.241 122.772 120.500 0.052 0.000 2.888 14 R HA 0.600 4.940 4.340 0.000 0.000 0.264 14 R C -2.868 173.457 176.300 0.041 0.000 1.045 14 R CA -1.930 54.187 56.100 0.029 0.000 0.962 14 R CB 1.012 31.327 30.300 0.026 0.000 1.210 14 R HN 0.365 nan 8.270 nan 0.000 0.479 15 P HA 0.016 nan 4.420 nan 0.000 0.261 15 P C 0.311 177.645 177.300 0.056 0.000 1.183 15 P CA 1.115 64.240 63.100 0.042 0.000 0.761 15 P CB 0.450 32.169 31.700 0.031 0.000 0.785 16 G N 1.290 110.134 108.800 0.075 0.000 2.168 16 G HA2 -0.159 3.801 3.960 0.000 0.000 0.197 16 G HA3 -0.159 3.801 3.960 0.000 0.000 0.197 16 G C 0.129 175.091 174.900 0.105 0.000 0.997 16 G CA -0.349 44.799 45.100 0.080 0.000 0.658 16 G HN 0.561 nan 8.290 nan 0.000 0.513 17 T N 0.865 115.492 114.554 0.121 0.000 2.845 17 T HA 0.583 4.933 4.350 0.000 0.000 0.288 17 T C 0.052 174.853 174.700 0.169 0.000 0.980 17 T CA -0.220 61.965 62.100 0.142 0.000 1.071 17 T CB 2.491 71.443 68.868 0.139 0.000 0.941 17 T HN 0.456 nan 8.240 nan 0.000 0.487 18 V N 4.450 124.478 119.914 0.190 0.000 2.487 18 V HA 0.464 4.584 4.120 0.000 0.000 0.298 18 V C -0.568 175.622 176.094 0.160 0.000 1.028 18 V CA -0.823 61.602 62.300 0.209 0.000 0.860 18 V CB 1.728 33.718 31.823 0.279 0.000 0.991 18 V HN 0.659 nan 8.190 nan 0.000 0.427 19 L N 5.392 126.685 121.223 0.116 0.000 2.287 19 L HA 0.597 4.937 4.340 0.000 0.000 0.287 19 L C 0.082 176.988 176.870 0.061 0.000 1.022 19 L CA 0.012 54.876 54.840 0.039 0.000 0.814 19 L CB 1.329 43.404 42.059 0.025 0.000 1.217 19 L HN 0.554 nan 8.230 nan 0.000 0.420 20 R N 4.785 125.307 120.500 0.036 0.000 2.360 20 R HA 0.663 5.004 4.340 0.000 0.000 0.318 20 R C -1.371 174.947 176.300 0.029 0.000 0.950 20 R CA -0.510 55.641 56.100 0.086 0.000 0.837 20 R CB 0.820 31.235 30.300 0.191 0.000 1.165 20 R HN 0.565 nan 8.270 nan 0.000 0.458 21 I N 4.429 125.039 120.570 0.067 0.000 2.418 21 I HA 0.446 4.616 4.170 0.000 0.000 0.287 21 I C -0.179 175.975 176.117 0.062 0.000 1.008 21 I CA -0.632 60.702 61.300 0.057 0.000 1.104 21 I CB 1.917 40.000 38.000 0.139 0.000 1.264 21 I HN 0.432 nan 8.210 nan 0.000 0.438 22 R N 3.910 124.341 120.500 -0.115 0.000 2.670 22 R HA 0.897 5.237 4.340 0.000 0.000 0.289 22 R C -0.237 175.724 176.300 -0.566 0.000 0.965 22 R CA -0.852 55.059 56.100 -0.315 0.000 0.899 22 R CB 2.405 32.589 30.300 -0.192 0.000 1.173 22 R HN 0.842 nan 8.270 nan 0.000 0.456 23 G N 1.078 109.241 108.800 -1.062 0.000 2.428 23 G HA2 0.403 4.363 3.960 0.000 0.000 0.304 23 G HA3 0.403 4.363 3.960 0.000 0.000 0.304 23 G C -2.348 172.045 174.900 -0.844 0.000 1.303 23 G CA -0.678 43.905 45.100 -0.861 0.000 0.825 23 G HN 0.378 nan 8.290 nan 0.000 0.484 24 L N 0.156 121.130 121.223 -0.414 0.000 2.365 24 L HA 0.809 5.149 4.340 0.000 0.000 0.273 24 L C -0.611 176.243 176.870 -0.027 0.000 1.000 24 L CA -0.828 53.914 54.840 -0.164 0.000 0.819 24 L CB 2.240 44.228 42.059 -0.118 0.000 1.284 24 L HN 0.407 nan 8.230 nan 0.000 0.418 25 V N 7.341 127.319 119.914 0.107 0.000 2.368 25 V HA 0.386 4.506 4.120 0.000 0.000 0.266 25 V C -1.820 174.286 176.094 0.020 0.000 1.045 25 V CA -1.339 60.992 62.300 0.052 0.000 0.899 25 V CB 0.708 32.613 31.823 0.135 0.000 1.006 25 V HN 0.736 nan 8.190 nan 0.000 0.470 26 P HA 0.162 nan 4.420 nan 0.000 0.271 26 P C -2.197 175.105 177.300 0.005 0.000 1.244 26 P CA -1.415 61.678 63.100 -0.012 0.000 0.793 26 P CB 0.167 31.852 31.700 -0.026 0.000 0.984 27 P HA -0.180 nan 4.420 nan 0.000 0.218 27 P C 0.844 178.148 177.300 0.008 0.000 1.154 27 P CA 1.827 64.932 63.100 0.007 0.000 0.872 27 P CB -0.054 31.647 31.700 0.002 0.000 0.790 28 N N -1.670 117.032 118.700 0.004 0.000 2.338 28 N HA 0.239 4.979 4.740 0.000 0.000 0.251 28 N C -0.215 175.297 175.510 0.004 0.000 1.199 28 N CA -0.184 52.868 53.050 0.004 0.000 0.879 28 N CB 0.369 38.856 38.487 0.001 0.000 1.159 28 N HN 0.005 nan 8.380 nan 0.000 0.514 29 A N 0.122 122.947 122.820 0.007 0.000 2.565 29 A HA 0.122 4.442 4.320 0.000 0.000 0.237 29 A C 1.205 178.794 177.584 0.008 0.000 1.053 29 A CA 0.471 52.515 52.037 0.011 0.000 0.755 29 A CB 0.443 19.457 19.000 0.023 0.000 0.980 29 A HN 0.232 nan 8.150 nan 0.000 0.506 30 S N 1.320 117.022 115.700 0.003 0.000 2.517 30 S HA 0.216 4.686 4.470 0.000 0.000 0.228 30 S C 0.707 175.286 174.600 -0.036 0.000 1.060 30 S CA 0.922 59.112 58.200 -0.016 0.000 0.937 30 S CB 0.012 63.202 63.200 -0.017 0.000 0.840 30 S HN 0.932 nan 8.310 nan 0.000 0.546 31 R N -0.293 120.194 120.500 -0.022 0.000 2.728 31 R HA 0.539 4.879 4.340 0.000 0.000 0.274 31 R C -1.670 174.635 176.300 0.008 0.000 1.032 31 R CA -0.918 55.131 56.100 -0.084 0.000 0.866 31 R CB 0.745 30.954 30.300 -0.153 0.000 1.263 31 R HN 0.287 nan 8.270 nan 0.000 0.475 32 F N -1.390 118.398 119.950 -0.271 0.000 2.715 32 F HA 0.708 5.235 4.527 0.000 0.000 0.318 32 F C -1.157 174.452 175.800 -0.318 0.000 1.141 32 F CA -1.012 56.809 58.000 -0.300 0.000 0.950 32 F CB 1.798 40.611 39.000 -0.313 0.000 1.374 32 F HN 0.765 nan 8.300 nan 0.000 0.477 33 H N -1.164 117.860 119.070 -0.076 0.000 3.016 33 H HA 0.786 5.342 4.556 0.000 0.000 0.362 33 H C -2.232 173.102 175.328 0.009 0.000 1.233 33 H CA -1.251 54.651 56.048 -0.243 0.000 1.124 33 H CB 1.568 31.212 29.762 -0.196 0.000 1.850 33 H HN 0.704 nan 8.280 nan 0.000 0.549 34 V N 2.589 122.576 119.914 0.122 0.000 2.443 34 V HA 0.232 4.352 4.120 0.000 0.000 0.293 34 V C -0.669 175.502 176.094 0.128 0.000 1.021 34 V CA -0.791 61.606 62.300 0.161 0.000 0.848 34 V CB 1.318 33.231 31.823 0.149 0.000 0.998 34 V HN 0.685 nan 8.190 nan 0.000 0.424 35 N N 4.481 123.287 118.700 0.176 0.000 2.362 35 N HA 0.590 5.330 4.740 0.000 0.000 0.298 35 N C -0.992 174.559 175.510 0.068 0.000 1.048 35 N CA -0.456 52.680 53.050 0.143 0.000 0.858 35 N CB 2.767 41.371 38.487 0.194 0.000 1.218 35 N HN 0.518 nan 8.380 nan 0.000 0.488 36 L N 3.237 124.471 121.223 0.018 0.000 2.313 36 L HA 0.436 4.776 4.340 0.000 0.000 0.273 36 L C -0.287 176.604 176.870 0.036 0.000 1.028 36 L CA -0.456 54.386 54.840 0.005 0.000 0.871 36 L CB 0.470 42.487 42.059 -0.070 0.000 1.242 36 L HN 0.271 nan 8.230 nan 0.000 0.434 37 L N 1.517 122.763 121.223 0.038 0.000 2.399 37 L HA 0.320 4.661 4.340 0.000 0.000 0.265 37 L C 0.829 177.713 176.870 0.023 0.000 1.089 37 L CA -0.589 54.265 54.840 0.024 0.000 0.802 37 L CB 1.942 44.011 42.059 0.018 0.000 1.180 37 L HN 0.620 nan 8.230 nan 0.000 0.454 38 C N 0.676 119.981 119.300 0.009 0.000 2.696 38 C HA 0.415 4.875 4.460 0.000 0.000 0.264 38 C C 1.016 176.008 174.990 0.002 0.000 1.288 38 C CA 0.037 59.060 59.018 0.010 0.000 1.717 38 C CB -0.888 26.853 27.740 0.003 0.000 1.893 38 C HN 0.927 nan 8.230 nan 0.000 0.577 39 G N -0.461 108.337 108.800 -0.003 0.000 2.606 39 G HA2 0.392 4.352 3.960 0.000 0.000 0.300 39 G HA3 0.392 4.352 3.960 0.000 0.000 0.300 39 G C -0.493 174.405 174.900 -0.005 0.000 1.360 39 G CA -0.228 44.869 45.100 -0.005 0.000 0.783 39 G HN 0.197 nan 8.290 nan 0.000 0.484 40 E N -0.186 120.010 120.200 -0.006 0.000 2.447 40 E HA 0.044 4.394 4.350 0.000 0.000 0.195 40 E C 0.638 177.234 176.600 -0.007 0.000 1.028 40 E CA -0.095 56.302 56.400 -0.005 0.000 0.876 40 E CB 0.377 30.073 29.700 -0.006 0.000 0.885 40 E HN 0.577 nan 8.360 nan 0.000 0.500 41 E N 1.945 122.138 120.200 -0.011 0.000 2.398 41 E HA -0.050 4.301 4.350 0.000 0.000 0.263 41 E C -0.487 176.104 176.600 -0.016 0.000 1.046 41 E CA 0.103 56.494 56.400 -0.014 0.000 0.908 41 E CB 0.544 30.233 29.700 -0.018 0.000 0.963 41 E HN 0.051 nan 8.360 nan 0.000 0.431 42 Q N 0.532 120.324 119.800 -0.013 0.000 2.337 42 Q HA 0.328 4.668 4.340 0.000 0.000 0.270 42 Q C 0.796 176.780 176.000 -0.028 0.000 1.002 42 Q CA 0.677 56.473 55.803 -0.012 0.000 0.888 42 Q CB 0.522 29.257 28.738 -0.004 0.000 1.222 42 Q HN 0.926 nan 8.270 nan 0.000 0.400 43 G N 1.640 110.417 108.800 -0.038 0.000 2.143 43 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 43 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 43 G C 0.270 175.105 174.900 -0.109 0.000 0.991 43 G CA 0.326 45.382 45.100 -0.074 0.000 0.689 43 G HN 0.652 nan 8.290 nan 0.000 0.522 44 S N -0.270 115.380 115.700 -0.083 0.000 2.569 44 S HA 0.333 4.803 4.470 0.000 0.000 0.274 44 S C 0.574 175.096 174.600 -0.130 0.000 1.353 44 S CA 0.270 58.421 58.200 -0.082 0.000 1.023 44 S CB 0.454 63.626 63.200 -0.047 0.000 0.876 44 S HN 0.303 nan 8.310 nan 0.000 0.540 45 D N 1.255 121.588 120.400 -0.111 0.000 2.400 45 D HA 0.477 5.117 4.640 0.000 0.000 0.238 45 D C -0.251 175.987 176.300 -0.103 0.000 1.157 45 D CA 0.712 54.634 54.000 -0.131 0.000 0.889 45 D CB 0.789 41.545 40.800 -0.074 0.000 1.199 45 D HN 0.722 nan 8.370 nan 0.000 0.436 46 A N 0.887 123.637 122.820 -0.116 0.000 2.332 46 A HA 0.602 4.922 4.320 0.000 0.000 0.300 46 A C 0.627 178.250 177.584 0.064 0.000 1.153 46 A CA -0.289 51.728 52.037 -0.033 0.000 0.764 46 A CB 1.519 20.480 19.000 -0.064 0.000 1.174 46 A HN 0.467 nan 8.150 nan 0.000 0.467 47 A N 2.173 125.062 122.820 0.115 0.000 1.968 47 A HA 0.381 4.702 4.320 0.000 0.000 0.217 47 A C 0.579 178.329 177.584 0.278 0.000 1.169 47 A CA 1.555 53.735 52.037 0.240 0.000 0.638 47 A CB -0.169 19.006 19.000 0.292 0.000 0.812 47 A HN 1.539 nan 8.150 nan 0.000 0.446 48 L N -1.831 119.441 121.223 0.082 0.000 2.526 48 L HA 0.556 4.896 4.340 0.000 0.000 0.263 48 L C -1.390 175.492 176.870 0.020 0.000 0.943 48 L CA -0.549 54.252 54.840 -0.066 0.000 0.859 48 L CB 2.040 43.825 42.059 -0.456 0.000 1.313 48 L HN 0.316 nan 8.230 nan 0.000 0.406 49 H N 4.363 123.399 119.070 -0.057 0.000 2.860 49 H HA 0.498 5.054 4.556 0.000 0.000 0.312 49 H C -2.054 173.211 175.328 -0.106 0.000 0.995 49 H CA -0.484 55.574 56.048 0.015 0.000 1.311 49 H CB 1.038 30.933 29.762 0.222 0.000 1.478 49 H HN 0.527 nan 8.280 nan 0.000 0.508 50 F N 5.599 125.188 119.950 -0.603 0.000 2.385 50 F HA 0.363 4.890 4.527 0.000 0.000 0.360 50 F C -0.780 174.489 175.800 -0.886 0.000 1.122 50 F CA -0.563 56.953 58.000 -0.806 0.000 1.090 50 F CB 0.712 39.346 39.000 -0.609 0.000 1.150 50 F HN 0.691 nan 8.300 nan 0.000 0.472 51 N N 8.062 125.973 118.700 -1.314 0.000 2.716 51 N HA 0.338 5.078 4.740 0.000 0.000 0.253 51 N C -3.003 171.848 175.510 -1.097 0.000 1.170 51 N CA -1.818 50.564 53.050 -1.114 0.000 0.807 51 N CB 1.308 39.312 38.487 -0.806 0.000 1.183 51 N HN 0.213 nan 8.380 nan 0.000 0.524 52 P HA 0.129 nan 4.420 nan 0.000 0.271 52 P C -1.014 175.833 177.300 -0.755 0.000 1.233 52 P CA 0.129 62.527 63.100 -1.170 0.000 0.764 52 P CB 0.450 31.088 31.700 -1.770 0.000 0.825 53 R N 3.757 123.988 120.500 -0.448 0.000 2.272 53 R HA 0.271 4.611 4.340 0.000 0.000 0.323 53 R C 0.722 176.917 176.300 -0.175 0.000 1.002 53 R CA -0.731 55.202 56.100 -0.278 0.000 0.900 53 R CB 0.745 30.918 30.300 -0.211 0.000 1.151 53 R HN 0.346 nan 8.270 nan 0.000 0.507 54 L N 2.311 123.452 121.223 -0.136 0.000 2.156 54 L HA -0.134 4.206 4.340 0.000 0.000 0.208 54 L C 1.655 178.500 176.870 -0.042 0.000 1.095 54 L CA 1.694 56.497 54.840 -0.060 0.000 0.770 54 L CB -0.834 41.213 42.059 -0.020 0.000 0.914 54 L HN 0.615 nan 8.230 nan 0.000 0.439 55 D N -1.340 119.030 120.400 -0.050 0.000 2.219 55 D HA -0.151 4.489 4.640 0.000 0.000 0.205 55 D C 1.667 177.944 176.300 -0.037 0.000 0.970 55 D CA 1.460 55.438 54.000 -0.037 0.000 0.851 55 D CB -0.506 40.272 40.800 -0.037 0.000 0.943 55 D HN 0.387 nan 8.370 nan 0.000 0.488 56 T N -4.666 109.857 114.554 -0.052 0.000 3.044 56 T HA 0.278 4.628 4.350 0.000 0.000 0.260 56 T C 0.415 175.092 174.700 -0.038 0.000 1.019 56 T CA 0.055 62.128 62.100 -0.045 0.000 0.921 56 T CB -0.239 68.596 68.868 -0.055 0.000 1.053 56 T HN -0.027 nan 8.240 nan 0.000 0.533 57 S N 1.477 117.153 115.700 -0.040 0.000 3.711 57 S HA -0.115 4.355 4.470 0.000 0.000 0.374 57 S C -0.408 174.179 174.600 -0.021 0.000 0.969 57 S CA 0.603 58.790 58.200 -0.022 0.000 1.198 57 S CB -1.442 61.756 63.200 -0.003 0.000 0.903 57 S HN 0.865 nan 8.310 nan 0.000 0.493 58 E N -0.814 119.354 120.200 -0.053 0.000 2.413 58 E HA 0.561 4.912 4.350 0.000 0.000 0.277 58 E C -1.023 175.510 176.600 -0.112 0.000 0.958 58 E CA -0.989 55.384 56.400 -0.046 0.000 0.779 58 E CB 2.088 31.756 29.700 -0.053 0.000 1.278 58 E HN 0.087 nan 8.360 nan 0.000 0.456 59 V N 2.034 121.908 119.914 -0.066 0.000 2.407 59 V HA 0.293 4.413 4.120 0.000 0.000 0.291 59 V C -0.435 175.570 176.094 -0.148 0.000 1.018 59 V CA -0.729 61.445 62.300 -0.211 0.000 0.842 59 V CB 1.530 33.312 31.823 -0.069 0.000 0.996 59 V HN 0.392 nan 8.190 nan 0.000 0.426 60 V N 5.663 125.379 119.914 -0.329 0.000 2.472 60 V HA 0.577 4.697 4.120 0.000 0.000 0.290 60 V C -0.655 175.285 176.094 -0.257 0.000 1.037 60 V CA -0.425 61.782 62.300 -0.156 0.000 0.908 60 V CB 1.643 33.378 31.823 -0.147 0.000 0.985 60 V HN 0.656 nan 8.190 nan 0.000 0.454 61 F N 3.637 123.548 119.950 -0.065 0.000 2.520 61 F HA 0.681 5.208 4.527 0.000 0.000 0.322 61 F C 0.276 176.136 175.800 0.099 0.000 1.103 61 F CA -0.482 57.467 58.000 -0.085 0.000 0.926 61 F CB 1.892 40.842 39.000 -0.085 0.000 1.154 61 F HN 0.476 nan 8.300 nan 0.000 0.453 62 N N -0.095 118.766 118.700 0.268 0.000 3.106 62 N HA 0.599 5.339 4.740 0.000 0.000 0.253 62 N C -1.624 174.187 175.510 0.503 0.000 1.506 62 N CA -0.554 52.789 53.050 0.489 0.000 0.876 62 N CB 2.151 40.902 38.487 0.440 0.000 1.452 62 N HN 0.552 nan 8.380 nan 0.000 0.542 63 S N -0.499 115.527 115.700 0.544 0.000 2.632 63 S HA 0.680 5.150 4.470 0.000 0.000 0.289 63 S C -1.144 173.555 174.600 0.164 0.000 1.115 63 S CA -0.812 57.608 58.200 0.365 0.000 0.889 63 S CB 2.532 65.968 63.200 0.393 0.000 1.116 63 S HN 0.560 nan 8.310 nan 0.000 0.486 64 K N 0.465 120.786 120.400 -0.132 0.000 2.471 64 K HA 0.477 4.797 4.320 0.000 0.000 0.252 64 K C -1.754 174.701 176.600 -0.241 0.000 0.938 64 K CA -0.193 55.816 56.287 -0.464 0.000 0.796 64 K CB 1.647 33.500 32.500 -1.079 0.000 1.161 64 K HN 0.857 nan 8.250 nan 0.000 0.425 65 E N 3.975 124.069 120.200 -0.176 0.000 2.260 65 E HA 0.141 4.492 4.350 0.000 0.000 0.266 65 E C -1.008 175.534 176.600 -0.096 0.000 0.887 65 E CA -0.275 56.067 56.400 -0.096 0.000 0.777 65 E CB 1.200 30.886 29.700 -0.025 0.000 1.205 65 E HN 0.559 nan 8.360 nan 0.000 0.414 66 Q N 2.895 122.640 119.800 -0.090 0.000 2.487 66 Q HA -0.266 4.074 4.340 0.000 0.000 0.279 66 Q C 0.629 176.574 176.000 -0.091 0.000 1.228 66 Q CA 1.139 56.898 55.803 -0.073 0.000 0.873 66 Q CB -1.715 26.997 28.738 -0.043 0.000 1.260 66 Q HN 1.323 nan 8.270 nan 0.000 0.471 67 G N -0.808 107.905 108.800 -0.145 0.000 2.205 67 G HA2 -0.358 3.602 3.960 0.000 0.000 0.261 67 G HA3 -0.358 3.602 3.960 0.000 0.000 0.261 67 G C 0.044 174.835 174.900 -0.183 0.000 0.980 67 G CA 0.774 45.779 45.100 -0.158 0.000 0.632 67 G HN 1.171 nan 8.290 nan 0.000 0.533 68 S N -0.768 114.828 115.700 -0.174 0.000 2.513 68 S HA 0.685 5.155 4.470 0.000 0.000 0.299 68 S C -0.322 174.193 174.600 -0.141 0.000 1.087 68 S CA -0.835 57.300 58.200 -0.109 0.000 1.012 68 S CB 1.599 64.794 63.200 -0.007 0.000 1.044 68 S HN 0.477 nan 8.310 nan 0.000 0.485 69 W N 1.828 123.123 121.300 -0.009 0.000 2.170 69 W HA 0.543 5.203 4.660 0.000 0.000 0.336 69 W C 1.207 177.745 176.519 0.031 0.000 1.283 69 W CA 0.336 57.681 57.345 -0.001 0.000 1.224 69 W CB 0.537 29.980 29.460 -0.028 0.000 1.132 69 W HN 1.071 nan 8.180 nan 0.000 0.571 70 G N 1.085 110.086 108.800 0.336 0.000 2.543 70 G HA2 0.344 4.304 3.960 0.000 0.000 0.267 70 G HA3 0.344 4.304 3.960 0.000 0.000 0.267 70 G C -0.984 174.055 174.900 0.232 0.000 1.406 70 G CA -1.060 44.182 45.100 0.237 0.000 1.048 70 G HN 0.483 nan 8.290 nan 0.000 0.548 71 R N 0.305 120.915 120.500 0.184 0.000 2.298 71 R HA 0.212 4.552 4.340 0.000 0.000 0.310 71 R C -0.183 176.238 176.300 0.202 0.000 1.068 71 R CA -0.106 56.086 56.100 0.154 0.000 0.957 71 R CB 0.349 30.715 30.300 0.109 0.000 1.003 71 R HN 0.527 nan 8.270 nan 0.000 0.454 72 E N 2.822 123.123 120.200 0.168 0.000 2.373 72 E HA 0.004 4.354 4.350 0.000 0.000 0.267 72 E C -0.625 176.097 176.600 0.203 0.000 1.032 72 E CA 0.315 56.830 56.400 0.193 0.000 0.889 72 E CB 0.979 30.738 29.700 0.098 0.000 0.984 72 E HN 0.513 nan 8.360 nan 0.000 0.425 73 E N 2.069 122.444 120.200 0.291 0.000 2.212 73 E HA 0.381 4.731 4.350 0.000 0.000 0.268 73 E C -0.666 176.041 176.600 0.177 0.000 0.902 73 E CA -0.681 55.866 56.400 0.245 0.000 0.779 73 E CB 1.834 31.765 29.700 0.385 0.000 1.172 73 E HN 0.193 nan 8.360 nan 0.000 0.409 74 R N 0.559 121.097 120.500 0.062 0.000 2.589 74 R HA 0.465 4.805 4.340 0.000 0.000 0.293 74 R C 0.027 176.260 176.300 -0.112 0.000 0.963 74 R CA -0.437 55.686 56.100 0.037 0.000 0.905 74 R CB 1.790 32.111 30.300 0.036 0.000 1.144 74 R HN 0.604 nan 8.270 nan 0.000 0.459 75 G N 1.802 110.583 108.800 -0.031 0.000 2.547 75 G HA2 0.307 4.267 3.960 0.000 0.000 0.291 75 G HA3 0.307 4.267 3.960 0.000 0.000 0.291 75 G C -2.168 172.693 174.900 -0.065 0.000 1.211 75 G CA -1.196 43.780 45.100 -0.207 0.000 0.950 75 G HN 0.420 nan 8.290 nan 0.000 0.504 76 P HA 0.311 nan 4.420 nan 0.000 0.260 76 P C 0.698 178.104 177.300 0.177 0.000 1.651 76 P CA 0.808 63.896 63.100 -0.020 0.000 1.139 76 P CB 0.103 31.756 31.700 -0.079 0.000 1.756 77 G N 2.349 111.251 108.800 0.170 0.000 2.782 77 G HA2 -0.154 3.807 3.960 0.000 0.000 0.228 77 G HA3 -0.154 3.807 3.960 0.000 0.000 0.228 77 G C -0.889 174.146 174.900 0.224 0.000 1.372 77 G CA -0.539 44.664 45.100 0.171 0.000 0.862 77 G HN 0.359 nan 8.290 nan 0.000 0.547 78 V N 1.470 121.458 119.914 0.124 0.000 2.275 78 V HA 0.465 4.585 4.120 0.000 0.000 0.272 78 V C -1.198 174.900 176.094 0.007 0.000 1.028 78 V CA -0.396 61.956 62.300 0.087 0.000 0.810 78 V CB 1.454 33.322 31.823 0.075 0.000 1.043 78 V HN 0.731 nan 8.190 nan 0.000 0.453 79 P HA 0.339 nan 4.420 nan 0.000 0.236 79 P C -0.681 176.267 177.300 -0.587 0.000 1.709 79 P CA 0.092 62.977 63.100 -0.357 0.000 0.942 79 P CB -0.296 31.108 31.700 -0.493 0.000 1.615 80 F N 0.170 120.077 119.950 -0.073 0.000 2.599 80 F HA 0.510 5.037 4.527 0.000 0.000 0.311 80 F C 0.211 176.008 175.800 -0.004 0.000 1.076 80 F CA -0.650 57.326 58.000 -0.040 0.000 0.937 80 F CB 2.192 41.139 39.000 -0.088 0.000 1.282 80 F HN -0.171 nan 8.300 nan 0.000 0.460 81 Q N 0.897 120.832 119.800 0.226 0.000 2.391 81 Q HA 0.553 4.893 4.340 0.000 0.000 0.279 81 Q C -1.396 174.681 176.000 0.128 0.000 1.028 81 Q CA -1.371 54.514 55.803 0.137 0.000 0.836 81 Q CB 2.434 31.224 28.738 0.086 0.000 1.414 81 Q HN 0.557 nan 8.270 nan 0.000 0.397 82 R N 0.344 120.896 120.500 0.087 0.000 2.570 82 R HA 0.332 4.672 4.340 0.000 0.000 0.277 82 R C 0.941 177.275 176.300 0.057 0.000 1.039 82 R CA 1.162 57.302 56.100 0.066 0.000 1.065 82 R CB -0.026 30.299 30.300 0.041 0.000 0.964 82 R HN 1.064 nan 8.270 nan 0.000 0.428 83 G N 1.132 109.961 108.800 0.049 0.000 2.148 83 G HA2 -0.234 3.727 3.960 0.000 0.000 0.254 83 G HA3 -0.234 3.727 3.960 0.000 0.000 0.254 83 G C -0.280 174.646 174.900 0.044 0.000 0.981 83 G CA -0.107 45.014 45.100 0.035 0.000 0.670 83 G HN 0.456 nan 8.290 nan 0.000 0.528 84 Q N 0.019 119.866 119.800 0.077 0.000 2.356 84 Q HA 0.518 4.858 4.340 0.000 0.000 0.270 84 Q C -2.450 173.628 176.000 0.130 0.000 1.058 84 Q CA -1.833 54.023 55.803 0.088 0.000 0.802 84 Q CB 2.965 31.762 28.738 0.099 0.000 1.303 84 Q HN 0.312 nan 8.270 nan 0.000 0.444 85 P HA 0.431 nan 4.420 nan 0.000 0.276 85 P C -0.835 176.544 177.300 0.131 0.000 1.261 85 P CA -0.203 62.897 63.100 0.000 0.000 0.800 85 P CB 0.573 32.232 31.700 -0.069 0.000 1.066 86 F N -2.845 117.134 119.950 0.048 0.000 2.711 86 F HA 0.713 5.240 4.527 0.000 0.000 0.313 86 F C -1.313 174.528 175.800 0.067 0.000 1.141 86 F CA -1.329 56.718 58.000 0.078 0.000 0.941 86 F CB 1.674 40.817 39.000 0.239 0.000 1.349 86 F HN 0.327 nan 8.300 nan 0.000 0.464 87 E N 1.736 122.147 120.200 0.351 0.000 2.260 87 E HA 0.637 4.987 4.350 0.000 0.000 0.266 87 E C -2.259 174.527 176.600 0.310 0.000 0.887 87 E CA -0.789 55.755 56.400 0.239 0.000 0.777 87 E CB 2.520 32.281 29.700 0.101 0.000 1.205 87 E HN 0.687 nan 8.360 nan 0.000 0.414 88 V N 5.606 125.721 119.914 0.335 0.000 2.540 88 V HA 0.447 4.567 4.120 0.000 0.000 0.302 88 V C -0.324 175.845 176.094 0.125 0.000 1.035 88 V CA -0.710 61.724 62.300 0.223 0.000 0.873 88 V CB 1.650 33.627 31.823 0.257 0.000 0.992 88 V HN 0.666 nan 8.190 nan 0.000 0.428 89 L N 5.652 126.928 121.223 0.088 0.000 2.333 89 L HA 0.625 4.965 4.340 0.000 0.000 0.280 89 L C -0.794 176.110 176.870 0.056 0.000 1.004 89 L CA -0.427 54.467 54.840 0.089 0.000 0.820 89 L CB 1.996 44.120 42.059 0.109 0.000 1.247 89 L HN 0.492 nan 8.230 nan 0.000 0.416 90 I N 4.799 125.399 120.570 0.050 0.000 2.390 90 I HA 0.374 4.544 4.170 0.000 0.000 0.283 90 I C -0.508 175.707 176.117 0.163 0.000 1.016 90 I CA -0.249 61.084 61.300 0.055 0.000 1.151 90 I CB 1.580 39.542 38.000 -0.063 0.000 1.293 90 I HN 0.441 nan 8.210 nan 0.000 0.458 91 I N 5.967 126.662 120.570 0.208 0.000 2.339 91 I HA 0.484 4.654 4.170 0.000 0.000 0.290 91 I C 0.475 176.748 176.117 0.260 0.000 0.994 91 I CA -0.435 60.994 61.300 0.214 0.000 1.191 91 I CB 1.677 39.773 38.000 0.160 0.000 1.343 91 I HN 0.526 nan 8.210 nan 0.000 0.458 92 A N 5.279 128.252 122.820 0.255 0.000 2.320 92 A HA 0.680 5.000 4.320 0.000 0.000 0.287 92 A C 0.253 177.883 177.584 0.076 0.000 1.181 92 A CA -0.231 51.891 52.037 0.142 0.000 0.831 92 A CB 0.457 19.567 19.000 0.183 0.000 1.102 92 A HN 0.792 nan 8.150 nan 0.000 0.513 93 S N 1.057 116.775 115.700 0.030 0.000 2.837 93 S HA 0.472 4.942 4.470 0.000 0.000 0.314 93 S C 0.213 174.875 174.600 0.103 0.000 1.098 93 S CA -0.310 57.928 58.200 0.062 0.000 0.903 93 S CB 0.733 63.974 63.200 0.068 0.000 1.310 93 S HN 0.476 nan 8.310 nan 0.000 0.581 94 D N 1.348 121.795 120.400 0.079 0.000 2.144 94 D HA -0.033 4.607 4.640 0.000 0.000 0.200 94 D C 1.072 177.461 176.300 0.147 0.000 0.978 94 D CA 1.721 55.772 54.000 0.086 0.000 0.833 94 D CB -0.243 40.583 40.800 0.043 0.000 0.961 94 D HN 0.785 nan 8.370 nan 0.000 0.470 95 D N -1.069 119.380 120.400 0.081 0.000 2.398 95 D HA 0.214 4.854 4.640 0.000 0.000 0.210 95 D C 0.965 177.088 176.300 -0.294 0.000 1.094 95 D CA -0.009 54.015 54.000 0.039 0.000 0.839 95 D CB 0.786 41.607 40.800 0.035 0.000 0.963 95 D HN 0.185 nan 8.370 nan 0.000 0.506 96 G N -0.839 107.529 108.800 -0.720 0.000 2.341 96 G HA2 0.400 4.360 3.960 0.000 0.000 0.299 96 G HA3 0.400 4.360 3.960 0.000 0.000 0.299 96 G C -1.974 172.356 174.900 -0.951 0.000 1.274 96 G CA -1.089 43.231 45.100 -1.300 0.000 0.853 96 G HN -0.023 nan 8.290 nan 0.000 0.493 97 F N 1.232 120.924 119.950 -0.430 0.000 2.458 97 F HA 0.575 5.102 4.527 0.000 0.000 0.336 97 F C 0.655 176.375 175.800 -0.134 0.000 1.114 97 F CA -0.559 57.381 58.000 -0.101 0.000 0.987 97 F CB 2.290 41.335 39.000 0.075 0.000 1.130 97 F HN 0.036 nan 8.300 nan 0.000 0.458 98 K N 2.572 123.087 120.400 0.191 0.000 2.211 98 K HA 0.735 5.055 4.320 0.000 0.000 0.275 98 K C -0.622 176.106 176.600 0.213 0.000 1.024 98 K CA -0.721 55.685 56.287 0.198 0.000 0.887 98 K CB 1.641 34.264 32.500 0.206 0.000 1.084 98 K HN 0.655 nan 8.250 nan 0.000 0.463 99 A N 3.035 126.010 122.820 0.258 0.000 2.249 99 A HA 0.446 4.767 4.320 0.000 0.000 0.314 99 A C -0.506 177.244 177.584 0.276 0.000 1.290 99 A CA -0.666 51.527 52.037 0.260 0.000 0.893 99 A CB 0.593 19.892 19.000 0.498 0.000 1.165 99 A HN 0.452 nan 8.150 nan 0.000 0.530 100 V N 3.768 123.786 119.914 0.173 0.000 2.409 100 V HA 0.496 4.616 4.120 0.000 0.000 0.291 100 V C -0.403 175.758 176.094 0.111 0.000 1.020 100 V CA -0.441 61.955 62.300 0.160 0.000 0.848 100 V CB 1.439 33.335 31.823 0.122 0.000 0.990 100 V HN 0.635 nan 8.190 nan 0.000 0.430 101 V N 2.837 122.801 119.914 0.083 0.000 2.588 101 V HA 0.739 4.859 4.120 0.000 0.000 0.304 101 V C 0.871 176.939 176.094 -0.043 0.000 1.042 101 V CA -0.055 62.220 62.300 -0.041 0.000 0.877 101 V CB 1.349 32.992 31.823 -0.300 0.000 0.996 101 V HN 1.153 nan 8.190 nan 0.000 0.425 102 G N 3.231 112.018 108.800 -0.022 0.000 2.366 102 G HA2 -0.231 3.730 3.960 0.000 0.000 0.299 102 G HA3 -0.231 3.730 3.960 0.000 0.000 0.299 102 G C 0.249 175.160 174.900 0.018 0.000 1.020 102 G CA 0.710 45.806 45.100 -0.007 0.000 1.026 102 G HN 1.084 nan 8.290 nan 0.000 0.512 103 D N -3.050 117.372 120.400 0.038 0.000 3.076 103 D HA -0.094 4.546 4.640 0.000 0.000 0.218 103 D C 0.772 177.103 176.300 0.052 0.000 1.156 103 D CA 2.452 56.477 54.000 0.043 0.000 0.921 103 D CB -1.386 39.433 40.800 0.032 0.000 1.113 103 D HN 1.836 nan 8.370 nan 0.000 0.418 104 A N 0.049 122.910 122.820 0.068 0.000 2.393 104 A HA 0.656 4.976 4.320 0.000 0.000 0.306 104 A C -0.185 177.479 177.584 0.134 0.000 1.050 104 A CA -0.641 51.449 52.037 0.087 0.000 0.724 104 A CB 1.642 20.694 19.000 0.085 0.000 1.248 104 A HN -0.008 nan 8.150 nan 0.000 0.424 105 Q N 1.076 120.951 119.800 0.123 0.000 2.255 105 Q HA 0.160 4.500 4.340 0.000 0.000 0.280 105 Q C -0.341 175.784 176.000 0.209 0.000 1.068 105 Q CA 0.879 56.771 55.803 0.149 0.000 0.911 105 Q CB 0.135 28.930 28.738 0.096 0.000 1.157 105 Q HN 0.781 nan 8.270 nan 0.000 0.380 106 Y N 3.700 124.084 120.300 0.141 0.000 2.539 106 Y HA 0.271 4.821 4.550 0.000 0.000 0.284 106 Y C -0.339 175.722 175.900 0.268 0.000 1.134 106 Y CA 0.606 58.818 58.100 0.187 0.000 1.251 106 Y CB 0.490 39.080 38.460 0.217 0.000 1.260 106 Y HN 0.852 nan 8.280 nan 0.000 0.528 107 H N -0.603 118.508 119.070 0.069 0.000 3.068 107 H HA 0.299 4.855 4.556 0.000 0.000 0.342 107 H C -1.953 173.389 175.328 0.024 0.000 1.284 107 H CA -1.041 54.937 56.048 -0.117 0.000 1.181 107 H CB 0.950 30.512 29.762 -0.334 0.000 1.898 107 H HN 0.158 nan 8.280 nan 0.000 0.540 108 H N 4.519 123.190 119.070 -0.665 0.000 2.646 108 H HA 0.250 4.806 4.556 0.000 0.000 0.328 108 H C -1.530 173.504 175.328 -0.490 0.000 0.998 108 H CA -0.596 55.224 56.048 -0.381 0.000 1.225 108 H CB 0.722 30.326 29.762 -0.263 0.000 1.457 108 H HN 0.450 nan 8.280 nan 0.000 0.505 109 F N 6.396 125.925 119.950 -0.702 0.000 2.308 109 F HA 0.254 4.781 4.527 0.000 0.000 0.370 109 F C 0.301 175.857 175.800 -0.406 0.000 1.100 109 F CA -0.870 56.915 58.000 -0.359 0.000 1.108 109 F CB 0.258 39.280 39.000 0.036 0.000 1.293 109 F HN 0.536 nan 8.300 nan 0.000 0.478 110 R N 4.601 124.790 120.500 -0.517 0.000 2.585 110 R HA 0.023 4.364 4.340 0.000 0.000 0.275 110 R C -0.415 175.659 176.300 -0.378 0.000 1.018 110 R CA 0.151 56.017 56.100 -0.390 0.000 1.072 110 R CB -0.061 30.109 30.300 -0.218 0.000 0.953 110 R HN 0.512 nan 8.270 nan 0.000 0.419 111 H N 4.107 123.099 119.070 -0.130 0.000 3.001 111 H HA 0.023 4.579 4.556 0.000 0.000 0.334 111 H C 0.577 175.887 175.328 -0.029 0.000 1.034 111 H CA 0.707 56.734 56.048 -0.035 0.000 1.420 111 H CB 0.772 30.490 29.762 -0.074 0.000 1.405 111 H HN 0.577 nan 8.280 nan 0.000 0.593 112 R N 1.527 122.153 120.500 0.210 0.000 2.310 112 R HA 0.296 4.636 4.340 0.000 0.000 0.199 112 R C 0.053 176.432 176.300 0.131 0.000 0.891 112 R CA 0.184 56.359 56.100 0.125 0.000 1.060 112 R CB 0.808 31.192 30.300 0.140 0.000 1.188 112 R HN 0.322 nan 8.270 nan 0.000 0.607 113 L N 1.606 122.933 121.223 0.173 0.000 2.341 113 L HA 0.545 4.885 4.340 0.000 0.000 0.267 113 L C -2.447 174.455 176.870 0.052 0.000 1.009 113 L CA -2.557 52.346 54.840 0.105 0.000 0.819 113 L CB 1.377 43.505 42.059 0.115 0.000 1.323 113 L HN -0.245 nan 8.230 nan 0.000 0.425 114 P HA 0.109 nan 4.420 nan 0.000 0.267 114 P C 0.912 178.167 177.300 -0.074 0.000 1.205 114 P CA -0.134 62.929 63.100 -0.061 0.000 0.765 114 P CB 0.761 32.441 31.700 -0.033 0.000 0.828 115 L N 2.352 123.456 121.223 -0.197 0.000 2.263 115 L HA -0.264 4.076 4.340 0.000 0.000 0.216 115 L C 2.094 178.947 176.870 -0.027 0.000 1.111 115 L CA 1.613 56.370 54.840 -0.138 0.000 0.773 115 L CB -0.501 41.401 42.059 -0.261 0.000 0.906 115 L HN 0.459 nan 8.230 nan 0.000 0.439 116 A N -0.266 122.532 122.820 -0.037 0.000 2.067 116 A HA -0.152 4.168 4.320 0.000 0.000 0.219 116 A C 2.180 179.770 177.584 0.009 0.000 1.158 116 A CA 0.953 52.984 52.037 -0.009 0.000 0.661 116 A CB -0.325 18.666 19.000 -0.016 0.000 0.801 116 A HN 0.384 nan 8.150 nan 0.000 0.452 117 R N -0.390 120.119 120.500 0.016 0.000 2.275 117 R HA 0.091 4.431 4.340 0.000 0.000 0.199 117 R C -0.006 176.316 176.300 0.036 0.000 0.989 117 R CA 0.097 56.210 56.100 0.022 0.000 1.016 117 R CB -0.423 29.890 30.300 0.021 0.000 0.918 117 R HN 0.334 nan 8.270 nan 0.000 0.473 118 V N 2.443 122.391 119.914 0.056 0.000 2.599 118 V HA -0.017 4.103 4.120 0.000 0.000 0.300 118 V C 1.330 177.452 176.094 0.048 0.000 1.034 118 V CA 0.665 63.006 62.300 0.069 0.000 1.115 118 V CB 1.013 32.904 31.823 0.113 0.000 0.934 118 V HN 0.263 nan 8.190 nan 0.000 0.485 119 R N 2.655 123.179 120.500 0.038 0.000 2.582 119 R HA 0.412 4.752 4.340 0.000 0.000 0.285 119 R C -0.668 175.647 176.300 0.025 0.000 0.940 119 R CA -0.115 56.002 56.100 0.027 0.000 1.072 119 R CB 0.869 31.179 30.300 0.017 0.000 1.527 119 R HN 0.568 nan 8.270 nan 0.000 0.538 120 L N 0.191 121.432 121.223 0.030 0.000 2.506 120 L HA 0.502 4.842 4.340 0.000 0.000 0.257 120 L C -1.602 175.293 176.870 0.042 0.000 0.964 120 L CA -0.783 54.073 54.840 0.028 0.000 0.836 120 L CB 2.531 44.601 42.059 0.018 0.000 1.384 120 L HN -0.277 nan 8.230 nan 0.000 0.410 121 V N 3.248 123.193 119.914 0.051 0.000 2.448 121 V HA 0.609 4.729 4.120 0.000 0.000 0.295 121 V C -0.587 175.573 176.094 0.109 0.000 1.025 121 V CA -0.518 61.827 62.300 0.076 0.000 0.859 121 V CB 1.590 33.464 31.823 0.083 0.000 0.988 121 V HN 0.799 nan 8.190 nan 0.000 0.431 122 E N 3.798 124.076 120.200 0.131 0.000 2.248 122 E HA 0.709 5.059 4.350 0.000 0.000 0.267 122 E C -2.048 174.673 176.600 0.203 0.000 0.877 122 E CA -0.515 55.983 56.400 0.162 0.000 0.759 122 E CB 2.469 32.258 29.700 0.148 0.000 1.182 122 E HN 0.437 nan 8.360 nan 0.000 0.418 123 V N 3.156 123.188 119.914 0.196 0.000 2.588 123 V HA 0.812 4.932 4.120 0.000 0.000 0.304 123 V C 0.278 176.378 176.094 0.009 0.000 1.042 123 V CA -0.147 62.219 62.300 0.110 0.000 0.877 123 V CB 1.465 33.339 31.823 0.086 0.000 0.996 123 V HN 0.819 nan 8.190 nan 0.000 0.425 124 G N 1.720 110.346 108.800 -0.289 0.000 2.663 124 G HA2 0.853 4.813 3.960 0.000 0.000 0.299 124 G HA3 0.853 4.813 3.960 0.000 0.000 0.299 124 G C -0.208 174.398 174.900 -0.488 0.000 1.372 124 G CA 0.305 45.208 45.100 -0.329 0.000 0.781 124 G HN 1.580 nan 8.290 nan 0.000 0.491 125 G N -0.543 108.146 108.800 -0.185 0.000 2.512 125 G HA2 0.004 3.964 3.960 0.000 0.000 0.210 125 G HA3 0.004 3.964 3.960 0.000 0.000 0.210 125 G C -0.970 173.916 174.900 -0.023 0.000 1.295 125 G CA 0.046 45.111 45.100 -0.057 0.000 0.934 125 G HN 0.826 nan 8.290 nan 0.000 0.554 126 D N 1.040 121.452 120.400 0.019 0.000 2.551 126 D HA 0.463 5.103 4.640 0.000 0.000 0.223 126 D C 0.077 176.321 176.300 -0.094 0.000 1.144 126 D CA 0.738 54.731 54.000 -0.012 0.000 1.025 126 D CB 0.902 41.711 40.800 0.016 0.000 1.085 126 D HN 0.782 nan 8.370 nan 0.000 0.506 127 V N 1.021 120.834 119.914 -0.168 0.000 3.120 127 V HA 0.299 4.419 4.120 0.000 0.000 0.303 127 V C -1.718 174.267 176.094 -0.182 0.000 1.238 127 V CA -0.671 61.450 62.300 -0.298 0.000 1.008 127 V CB 2.661 34.095 31.823 -0.649 0.000 1.064 127 V HN 0.151 nan 8.190 nan 0.000 0.434 128 Q N 4.271 123.967 119.800 -0.172 0.000 2.401 128 Q HA 0.441 4.781 4.340 0.000 0.000 0.260 128 Q C -1.365 174.529 176.000 -0.177 0.000 1.034 128 Q CA -0.785 54.937 55.803 -0.136 0.000 0.737 128 Q CB 1.878 30.553 28.738 -0.105 0.000 1.227 128 Q HN 0.569 nan 8.270 nan 0.000 0.488 129 L N 2.443 123.568 121.223 -0.163 0.000 2.453 129 L HA -0.032 4.308 4.340 0.000 0.000 0.272 129 L C 1.134 177.898 176.870 -0.177 0.000 1.182 129 L CA 0.978 55.702 54.840 -0.193 0.000 0.858 129 L CB 0.486 42.440 42.059 -0.175 0.000 1.120 129 L HN 0.626 nan 8.230 nan 0.000 0.474 130 D N 0.464 120.735 120.400 -0.214 0.000 2.355 130 D HA 0.056 4.696 4.640 0.000 0.000 0.233 130 D C 0.047 176.262 176.300 -0.141 0.000 0.997 130 D CA 1.154 55.054 54.000 -0.166 0.000 0.920 130 D CB 0.696 41.383 40.800 -0.189 0.000 1.063 130 D HN 0.542 nan 8.370 nan 0.000 0.465 131 S N -1.162 114.441 115.700 -0.162 0.000 2.565 131 S HA 0.593 5.063 4.470 0.000 0.000 0.269 131 S C -1.366 173.126 174.600 -0.179 0.000 1.153 131 S CA -0.902 57.209 58.200 -0.149 0.000 0.835 131 S CB 2.028 65.174 63.200 -0.089 0.000 1.122 131 S HN -0.082 nan 8.310 nan 0.000 0.462 132 V N 2.240 122.028 119.914 -0.211 0.000 2.447 132 V HA 0.627 4.748 4.120 0.000 0.000 0.292 132 V C -0.659 175.334 176.094 -0.168 0.000 1.021 132 V CA -0.572 61.604 62.300 -0.207 0.000 0.850 132 V CB 1.444 33.058 31.823 -0.348 0.000 1.005 132 V HN 0.853 nan 8.190 nan 0.000 0.426 133 R N 4.362 124.734 120.500 -0.213 0.000 2.637 133 R HA 0.714 5.054 4.340 0.000 0.000 0.291 133 R C -1.289 174.661 176.300 -0.583 0.000 0.963 133 R CA -0.736 55.108 56.100 -0.427 0.000 0.901 133 R CB 2.873 32.851 30.300 -0.538 0.000 1.160 133 R HN 0.563 nan 8.270 nan 0.000 0.457 134 I N 3.215 123.417 120.570 -0.614 0.000 2.418 134 I HA 0.353 4.523 4.170 0.000 0.000 0.287 134 I C -0.685 175.144 176.117 -0.480 0.000 1.008 134 I CA -0.322 60.733 61.300 -0.409 0.000 1.104 134 I CB 0.967 38.877 38.000 -0.149 0.000 1.264 134 I HN 0.347 nan 8.210 nan 0.000 0.438 135 F N 0.000 119.978 119.950 0.047 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 58.025 58.000 0.042 0.000 1.383 135 F CB 0.000 39.022 39.000 0.037 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574