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 3g0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAALPDKEKL LRNFTRCANW EEKYLYIIEL GQRLAELNPQ DRNPQNTIHG DATA SEQUENCE CQSQVWIVMR RNANGIIELQ GDSDAAIVKG LMAVVFILYH QMTAQDIVHF DATA SEQUENCE DVRPWFEKMA LAQHLTPSRS QGLEAMIRAI RAKAATLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.140 176.300 -0.266 0.000 1.140 1 M CA 0.000 55.161 55.300 -0.232 0.000 0.988 1 M CB 0.000 32.337 32.600 -0.438 0.000 1.302 2 A N 0.990 123.747 122.820 -0.104 0.000 1.917 2 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 2 A C 2.151 179.713 177.584 -0.037 0.000 1.182 2 A CA 2.796 54.815 52.037 -0.031 0.000 0.633 2 A CB -0.724 18.285 19.000 0.015 0.000 0.819 2 A HN 0.537 nan 8.150 nan 0.000 0.448 3 A N -1.006 121.792 122.820 -0.037 0.000 2.015 3 A HA 0.263 4.582 4.320 -0.000 0.000 0.219 3 A C 1.135 178.702 177.584 -0.029 0.000 1.163 3 A CA 0.560 52.583 52.037 -0.024 0.000 0.646 3 A CB -0.345 18.645 19.000 -0.016 0.000 0.806 3 A HN 0.453 nan 8.150 nan 0.000 0.448 4 L N 0.254 121.443 121.223 -0.056 0.000 2.399 4 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 4 L C -2.208 174.637 176.870 -0.043 0.000 1.089 4 L CA -2.338 52.473 54.840 -0.048 0.000 0.802 4 L CB 0.745 42.762 42.059 -0.069 0.000 1.180 4 L HN 0.036 nan 8.230 nan 0.000 0.454 5 P HA 0.068 nan 4.420 nan 0.000 0.269 5 P C -1.341 175.969 177.300 0.017 0.000 1.209 5 P CA -0.490 62.625 63.100 0.025 0.000 0.776 5 P CB 0.216 31.958 31.700 0.070 0.000 0.876 6 D N 0.893 121.317 120.400 0.040 0.000 2.371 6 D HA 0.011 4.651 4.640 -0.000 0.000 0.242 6 D C 1.211 177.556 176.300 0.075 0.000 1.218 6 D CA -0.474 53.560 54.000 0.057 0.000 0.945 6 D CB 0.568 41.416 40.800 0.080 0.000 1.137 6 D HN 0.396 nan 8.370 nan 0.000 0.464 7 K N -0.171 120.260 120.400 0.052 0.000 2.147 7 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 7 K C 1.322 178.092 176.600 0.284 0.000 1.049 7 K CA 0.937 57.262 56.287 0.062 0.000 0.936 7 K CB -0.177 32.192 32.500 -0.219 0.000 0.722 7 K HN 0.369 nan 8.250 nan 0.000 0.446 8 E N 1.557 121.929 120.200 0.286 0.000 2.072 8 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 8 E C 1.965 178.691 176.600 0.210 0.000 0.985 8 E CA 1.174 57.759 56.400 0.310 0.000 0.801 8 E CB -0.004 29.829 29.700 0.222 0.000 0.750 8 E HN 0.413 nan 8.360 nan 0.000 0.452 9 K N 0.828 121.324 120.400 0.159 0.000 2.097 9 K HA -0.131 4.188 4.320 -0.000 0.000 0.205 9 K C 2.249 178.943 176.600 0.156 0.000 1.050 9 K CA 0.512 56.872 56.287 0.122 0.000 0.938 9 K CB -0.115 32.437 32.500 0.087 0.000 0.718 9 K HN -0.023 nan 8.250 nan 0.000 0.442 10 L N 0.878 122.216 121.223 0.192 0.000 2.017 10 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 10 L C 1.993 179.090 176.870 0.378 0.000 1.073 10 L CA 1.455 56.448 54.840 0.256 0.000 0.745 10 L CB -0.674 41.512 42.059 0.211 0.000 0.894 10 L HN 0.239 nan 8.230 nan 0.000 0.432 11 L N -0.105 121.331 121.223 0.356 0.000 2.017 11 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 11 L C 2.769 179.798 176.870 0.265 0.000 1.073 11 L CA 2.108 57.152 54.840 0.341 0.000 0.745 11 L CB -1.027 41.192 42.059 0.267 0.000 0.894 11 L HN 0.403 nan 8.230 nan 0.000 0.432 12 R N 0.090 120.700 120.500 0.184 0.000 2.096 12 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 12 R C 2.009 178.375 176.300 0.110 0.000 1.139 12 R CA 2.020 58.191 56.100 0.117 0.000 0.952 12 R CB -0.675 29.675 30.300 0.083 0.000 0.854 12 R HN 0.460 nan 8.270 nan 0.000 0.436 13 N N -0.486 118.276 118.700 0.103 0.000 2.142 13 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 13 N C 1.517 177.045 175.510 0.031 0.000 1.023 13 N CA 1.366 54.403 53.050 -0.022 0.000 0.852 13 N CB -0.407 37.993 38.487 -0.144 0.000 0.998 13 N HN 0.174 nan 8.380 nan 0.000 0.424 14 F N 1.321 121.396 119.950 0.207 0.000 2.171 14 F HA -0.146 4.382 4.527 0.000 0.000 0.300 14 F C 2.581 178.461 175.800 0.132 0.000 1.090 14 F CA 1.479 59.611 58.000 0.221 0.000 1.293 14 F CB -1.011 38.126 39.000 0.229 0.000 1.013 14 F HN 0.146 nan 8.300 nan 0.000 0.486 15 T N -2.207 112.515 114.554 0.280 0.000 2.962 15 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 15 T C 1.943 176.712 174.700 0.114 0.000 1.088 15 T CA 0.731 62.933 62.100 0.170 0.000 1.127 15 T CB -0.233 68.702 68.868 0.112 0.000 0.883 15 T HN 0.133 nan 8.240 nan 0.000 0.493 16 R N 0.127 120.676 120.500 0.081 0.000 2.299 16 R HA 0.232 4.572 4.340 -0.000 0.000 0.197 16 R C 0.545 176.858 176.300 0.022 0.000 0.971 16 R CA -0.093 56.026 56.100 0.032 0.000 1.030 16 R CB -0.894 29.401 30.300 -0.009 0.000 0.932 16 R HN 0.412 nan 8.270 nan 0.000 0.477 17 C N 1.153 120.488 119.300 0.058 0.000 2.653 17 C HA 0.158 4.618 4.460 -0.000 0.000 0.421 17 C C 2.043 177.077 174.990 0.073 0.000 1.334 17 C CA -0.295 58.755 59.018 0.054 0.000 1.885 17 C CB 0.692 28.511 27.740 0.133 0.000 2.645 17 C HN 0.466 nan 8.230 nan 0.000 0.601 18 A N 3.326 126.171 122.820 0.043 0.000 2.067 18 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 18 A C 0.643 178.269 177.584 0.070 0.000 1.156 18 A CA 1.217 53.282 52.037 0.047 0.000 0.683 18 A CB -0.316 18.697 19.000 0.022 0.000 0.808 18 A HN 1.038 nan 8.150 nan 0.000 0.455 19 N N -4.903 113.846 118.700 0.082 0.000 3.355 19 N HA 0.001 4.741 4.740 -0.000 0.000 0.238 19 N C 0.136 175.714 175.510 0.114 0.000 1.466 19 N CA -0.331 52.779 53.050 0.099 0.000 0.882 19 N CB -0.334 38.196 38.487 0.071 0.000 1.406 19 N HN 0.126 nan 8.380 nan 0.000 0.500 20 W N 0.452 121.649 121.300 -0.171 0.000 2.363 20 W HA -0.146 4.515 4.660 0.000 0.000 0.296 20 W C 0.517 177.006 176.519 -0.050 0.000 1.212 20 W CA 1.973 59.151 57.345 -0.278 0.000 1.260 20 W CB 0.173 29.294 29.460 -0.565 0.000 1.131 20 W HN 0.710 nan 8.180 nan 0.000 0.530 21 E N 0.545 120.663 120.200 -0.137 0.000 2.097 21 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 21 E C 1.875 178.375 176.600 -0.167 0.000 1.000 21 E CA 2.117 58.390 56.400 -0.211 0.000 0.804 21 E CB -0.618 29.030 29.700 -0.087 0.000 0.740 21 E HN 0.384 nan 8.360 nan 0.000 0.454 22 E N 0.353 120.499 120.200 -0.091 0.000 2.072 22 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 22 E C 1.752 178.325 176.600 -0.045 0.000 0.982 22 E CA 0.922 57.288 56.400 -0.057 0.000 0.803 22 E CB 0.130 29.812 29.700 -0.029 0.000 0.755 22 E HN 0.094 nan 8.360 nan 0.000 0.453 23 K N -0.298 120.089 120.400 -0.022 0.000 2.057 23 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 23 K C 2.144 178.671 176.600 -0.122 0.000 1.049 23 K CA 1.473 57.830 56.287 0.117 0.000 0.931 23 K CB -0.331 32.389 32.500 0.367 0.000 0.714 23 K HN 0.255 nan 8.250 nan 0.000 0.440 24 Y N 1.662 121.491 120.300 -0.785 0.000 2.181 24 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 24 Y C 1.834 177.542 175.900 -0.320 0.000 1.146 24 Y CA 1.292 58.906 58.100 -0.809 0.000 1.164 24 Y CB -0.151 37.623 38.460 -1.142 0.000 0.982 24 Y HN -0.063 nan 8.280 nan 0.000 0.515 25 L N -0.961 120.224 121.223 -0.064 0.000 2.093 25 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 25 L C 2.316 179.144 176.870 -0.070 0.000 1.085 25 L CA 1.294 56.098 54.840 -0.060 0.000 0.755 25 L CB -0.791 41.280 42.059 0.020 0.000 0.904 25 L HN 0.332 nan 8.230 nan 0.000 0.435 26 Y N 1.020 121.197 120.300 -0.204 0.000 2.145 26 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 26 Y C 2.355 178.137 175.900 -0.196 0.000 1.145 26 Y CA 1.260 59.225 58.100 -0.225 0.000 1.148 26 Y CB -0.490 37.770 38.460 -0.334 0.000 0.981 26 Y HN 0.042 nan 8.280 nan 0.000 0.507 27 I N -0.470 120.002 120.570 -0.164 0.000 2.163 27 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 27 I C 2.315 178.291 176.117 -0.235 0.000 1.085 27 I CA 1.138 62.319 61.300 -0.198 0.000 1.347 27 I CB -0.492 37.448 38.000 -0.101 0.000 1.044 27 I HN 0.147 nan 8.210 nan 0.000 0.408 28 I N 0.554 120.924 120.570 -0.332 0.000 2.163 28 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 28 I C 2.617 178.648 176.117 -0.144 0.000 1.085 28 I CA 1.674 62.812 61.300 -0.271 0.000 1.347 28 I CB -1.361 36.441 38.000 -0.330 0.000 1.044 28 I HN 0.329 nan 8.210 nan 0.000 0.408 29 E N 0.683 120.821 120.200 -0.103 0.000 2.077 29 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 29 E C 2.451 179.021 176.600 -0.049 0.000 0.989 29 E CA 0.928 57.302 56.400 -0.044 0.000 0.800 29 E CB -0.337 29.368 29.700 0.008 0.000 0.746 29 E HN 0.475 nan 8.360 nan 0.000 0.452 30 L N 0.301 121.470 121.223 -0.091 0.000 2.042 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 30 L C 2.548 179.362 176.870 -0.094 0.000 1.076 30 L CA 1.407 56.178 54.840 -0.115 0.000 0.749 30 L CB -0.720 41.199 42.059 -0.234 0.000 0.893 30 L HN 0.198 nan 8.230 nan 0.000 0.432 31 G N -1.139 107.598 108.800 -0.105 0.000 2.422 31 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 31 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 31 G C 1.477 176.345 174.900 -0.053 0.000 1.146 31 G CA 0.286 45.333 45.100 -0.088 0.000 0.769 31 G HN 0.408 nan 8.290 nan 0.000 0.547 32 Q N -0.445 119.327 119.800 -0.047 0.000 2.364 32 Q HA 0.061 4.401 4.340 -0.000 0.000 0.207 32 Q C 2.342 178.332 176.000 -0.016 0.000 0.970 32 Q CA 0.439 56.226 55.803 -0.026 0.000 0.888 32 Q CB 0.043 28.765 28.738 -0.026 0.000 0.951 32 Q HN 0.379 nan 8.270 nan 0.000 0.469 33 R N -0.209 120.279 120.500 -0.020 0.000 2.317 33 R HA 0.182 4.522 4.340 -0.000 0.000 0.208 33 R C 0.088 176.390 176.300 0.003 0.000 0.914 33 R CA -0.170 55.925 56.100 -0.009 0.000 1.060 33 R CB 0.307 30.600 30.300 -0.012 0.000 1.015 33 R HN 0.145 nan 8.270 nan 0.000 0.498 34 L N 1.407 122.636 121.223 0.009 0.000 2.461 34 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 34 L C 0.664 177.562 176.870 0.047 0.000 1.197 34 L CA -0.412 54.456 54.840 0.046 0.000 0.836 34 L CB 0.447 42.536 42.059 0.049 0.000 1.105 34 L HN 0.140 nan 8.230 nan 0.000 0.477 35 A N 3.535 126.392 122.820 0.063 0.000 2.498 35 A HA 0.080 4.399 4.320 -0.000 0.000 0.239 35 A C 0.273 177.885 177.584 0.047 0.000 1.068 35 A CA -0.305 51.760 52.037 0.046 0.000 0.766 35 A CB -0.022 19.006 19.000 0.046 0.000 1.003 35 A HN 0.751 nan 8.150 nan 0.000 0.497 36 E N 0.346 120.560 120.200 0.023 0.000 2.415 36 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 36 E C -0.459 176.146 176.600 0.008 0.000 0.995 36 E CA -0.214 56.191 56.400 0.010 0.000 0.915 36 E CB 0.528 30.224 29.700 -0.006 0.000 0.951 36 E HN 0.496 nan 8.360 nan 0.000 0.449 37 L N 4.475 125.697 121.223 -0.001 0.000 2.416 37 L HA 0.023 4.362 4.340 -0.000 0.000 0.272 37 L C 0.393 177.231 176.870 -0.054 0.000 1.161 37 L CA 0.062 54.892 54.840 -0.017 0.000 0.845 37 L CB 0.486 42.522 42.059 -0.038 0.000 1.119 37 L HN 0.427 nan 8.230 nan 0.000 0.464 38 N N 6.697 125.370 118.700 -0.045 0.000 2.412 38 N HA -0.002 4.738 4.740 -0.000 0.000 0.258 38 N C -1.790 173.662 175.510 -0.096 0.000 1.236 38 N CA -0.848 52.168 53.050 -0.056 0.000 0.882 38 N CB 1.106 39.569 38.487 -0.040 0.000 1.066 38 N HN 0.477 nan 8.380 nan 0.000 0.465 39 P HA -0.206 nan 4.420 nan 0.000 0.219 39 P C 1.056 178.278 177.300 -0.129 0.000 1.146 39 P CA 1.380 64.397 63.100 -0.138 0.000 0.808 39 P CB 0.111 31.751 31.700 -0.101 0.000 0.779 40 Q N -0.073 119.677 119.800 -0.083 0.000 2.224 40 Q HA -0.144 4.195 4.340 -0.000 0.000 0.203 40 Q C 1.077 177.042 176.000 -0.059 0.000 0.970 40 Q CA 1.369 57.136 55.803 -0.059 0.000 0.865 40 Q CB -0.704 28.011 28.738 -0.037 0.000 0.922 40 Q HN 0.124 nan 8.270 nan 0.000 0.445 41 D N 0.775 121.131 120.400 -0.074 0.000 2.347 41 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 41 D C 0.195 176.433 176.300 -0.102 0.000 0.985 41 D CA 0.317 54.287 54.000 -0.050 0.000 0.879 41 D CB 0.074 40.858 40.800 -0.027 0.000 0.919 41 D HN 0.230 nan 8.370 nan 0.000 0.526 42 R N 2.092 122.429 120.500 -0.273 0.000 3.688 42 R HA 0.100 4.440 4.340 -0.000 0.000 0.194 42 R C -0.300 175.909 176.300 -0.151 0.000 1.677 42 R CA -0.134 55.619 56.100 -0.579 0.000 1.351 42 R CB -0.539 29.209 30.300 -0.920 0.000 1.338 42 R HN 0.209 nan 8.270 nan 0.000 0.731 43 N N -0.966 117.780 118.700 0.077 0.000 2.380 43 N HA 0.354 5.094 4.740 -0.000 0.000 0.290 43 N C -2.509 173.139 175.510 0.230 0.000 1.236 43 N CA -2.246 50.886 53.050 0.136 0.000 0.780 43 N CB 1.421 39.948 38.487 0.067 0.000 1.438 43 N HN -0.253 nan 8.380 nan 0.000 0.491 44 P HA -0.136 nan 4.420 nan 0.000 0.219 44 P C 1.426 178.783 177.300 0.096 0.000 1.146 44 P CA 2.227 65.414 63.100 0.146 0.000 0.808 44 P CB -0.027 31.737 31.700 0.108 0.000 0.779 45 Q N -0.225 119.624 119.800 0.082 0.000 2.224 45 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 45 Q C 1.720 177.750 176.000 0.050 0.000 0.970 45 Q CA 1.484 57.315 55.803 0.047 0.000 0.865 45 Q CB -1.393 27.369 28.738 0.039 0.000 0.922 45 Q HN 0.318 nan 8.270 nan 0.000 0.445 46 N N -0.433 118.337 118.700 0.116 0.000 2.236 46 N HA 0.062 4.802 4.740 -0.000 0.000 0.196 46 N C -0.386 175.218 175.510 0.157 0.000 1.114 46 N CA 0.255 53.394 53.050 0.148 0.000 0.859 46 N CB 0.895 39.503 38.487 0.202 0.000 0.982 46 N HN 0.406 nan 8.380 nan 0.000 0.493 47 T N 2.023 116.621 114.554 0.073 0.000 2.884 47 T HA 0.268 4.618 4.350 -0.000 0.000 0.298 47 T C 0.377 174.942 174.700 -0.223 0.000 0.998 47 T CA 0.022 62.048 62.100 -0.122 0.000 1.124 47 T CB 1.145 69.972 68.868 -0.068 0.000 0.931 47 T HN -0.094 nan 8.240 nan 0.000 0.531 48 I N 3.159 123.603 120.570 -0.210 0.000 2.404 48 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 48 I C 0.448 176.539 176.117 -0.042 0.000 0.992 48 I CA -0.694 60.512 61.300 -0.156 0.000 1.149 48 I CB 1.297 39.255 38.000 -0.070 0.000 1.315 48 I HN 0.698 nan 8.210 nan 0.000 0.446 49 H N 3.057 122.082 119.070 -0.075 0.000 2.479 49 H HA 0.539 5.094 4.556 -0.000 0.000 0.335 49 H C 0.822 176.114 175.328 -0.059 0.000 1.142 49 H CA -0.141 55.864 56.048 -0.073 0.000 1.234 49 H CB 1.756 31.487 29.762 -0.051 0.000 1.503 49 H HN 0.887 nan 8.280 nan 0.000 0.510 50 G N 0.703 109.539 108.800 0.059 0.000 2.163 50 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.213 50 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.213 50 G C 0.720 175.613 174.900 -0.012 0.000 0.991 50 G CA 0.151 45.257 45.100 0.010 0.000 0.653 50 G HN 0.674 nan 8.290 nan 0.000 0.518 51 C N 0.353 119.639 119.300 -0.023 0.000 2.791 51 C HA 0.445 4.905 4.460 -0.000 0.000 0.270 51 C C 1.741 176.711 174.990 -0.033 0.000 1.257 51 C CA 0.566 59.565 59.018 -0.031 0.000 1.699 51 C CB -0.690 27.024 27.740 -0.044 0.000 1.904 51 C HN 0.689 nan 8.230 nan 0.000 0.603 52 Q N 1.256 121.034 119.800 -0.037 0.000 2.436 52 Q HA -0.222 4.118 4.340 -0.000 0.000 0.264 52 Q C 0.363 176.342 176.000 -0.035 0.000 1.093 52 Q CA 1.035 56.818 55.803 -0.034 0.000 0.994 52 Q CB -1.181 27.545 28.738 -0.019 0.000 1.434 52 Q HN 0.906 nan 8.270 nan 0.000 0.520 53 S N -2.752 112.914 115.700 -0.056 0.000 2.615 53 S HA 0.481 4.951 4.470 -0.000 0.000 0.269 53 S C -0.945 173.574 174.600 -0.135 0.000 1.161 53 S CA -1.324 56.839 58.200 -0.063 0.000 0.817 53 S CB 1.533 64.712 63.200 -0.035 0.000 1.131 53 S HN 0.170 nan 8.310 nan 0.000 0.467 54 Q N 0.558 120.256 119.800 -0.169 0.000 2.296 54 Q HA 0.605 4.945 4.340 -0.000 0.000 0.262 54 Q C -1.100 174.581 176.000 -0.531 0.000 0.981 54 Q CA -0.368 55.178 55.803 -0.429 0.000 0.905 54 Q CB 1.293 29.801 28.738 -0.383 0.000 1.186 54 Q HN 0.507 nan 8.270 nan 0.000 0.399 55 V N 3.422 122.887 119.914 -0.748 0.000 2.733 55 V HA 0.437 4.557 4.120 -0.000 0.000 0.306 55 V C -1.049 174.724 176.094 -0.536 0.000 1.084 55 V CA -0.940 61.117 62.300 -0.406 0.000 0.905 55 V CB 1.802 33.519 31.823 -0.176 0.000 1.010 55 V HN 0.741 nan 8.190 nan 0.000 0.424 56 W N 5.028 126.359 121.300 0.052 0.000 2.785 56 W HA 0.764 5.424 4.660 0.000 0.000 0.333 56 W C -0.942 175.634 176.519 0.095 0.000 1.062 56 W CA -0.675 56.706 57.345 0.059 0.000 1.233 56 W CB 2.242 31.734 29.460 0.053 0.000 1.413 56 W HN 0.372 nan 8.180 nan 0.000 0.489 57 I N 2.940 123.687 120.570 0.296 0.000 2.534 57 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 57 I C -0.744 175.480 176.117 0.178 0.000 1.077 57 I CA -0.945 60.522 61.300 0.279 0.000 1.051 57 I CB 2.392 40.561 38.000 0.281 0.000 1.234 57 I HN -0.049 nan 8.210 nan 0.000 0.425 58 V N 7.624 127.618 119.914 0.133 0.000 2.555 58 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 58 V C -0.770 175.318 176.094 -0.010 0.000 1.038 58 V CA -0.438 61.897 62.300 0.058 0.000 0.887 58 V CB 1.945 33.798 31.823 0.049 0.000 0.991 58 V HN 0.791 nan 8.190 nan 0.000 0.434 59 M N 7.648 127.234 119.600 -0.025 0.000 2.311 59 M HA 0.679 5.159 4.480 -0.000 0.000 0.325 59 M C -1.147 175.120 176.300 -0.054 0.000 1.061 59 M CA -0.512 54.749 55.300 -0.065 0.000 0.957 59 M CB 1.435 33.996 32.600 -0.065 0.000 1.646 59 M HN 0.675 nan 8.290 nan 0.000 0.434 60 R N 3.340 123.800 120.500 -0.067 0.000 2.621 60 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 60 R C -1.210 175.053 176.300 -0.061 0.000 0.998 60 R CA -0.924 55.145 56.100 -0.053 0.000 0.895 60 R CB 2.685 32.960 30.300 -0.043 0.000 1.195 60 R HN 0.721 nan 8.270 nan 0.000 0.450 61 R N 2.819 123.287 120.500 -0.052 0.000 2.207 61 R HA 0.103 4.443 4.340 -0.000 0.000 0.334 61 R C -0.305 175.969 176.300 -0.044 0.000 1.013 61 R CA -0.503 55.566 56.100 -0.053 0.000 0.858 61 R CB 0.486 30.758 30.300 -0.048 0.000 1.094 61 R HN 0.671 nan 8.270 nan 0.000 0.457 62 N N 3.572 122.243 118.700 -0.047 0.000 2.381 62 N HA 0.023 4.763 4.740 -0.000 0.000 0.254 62 N C 0.653 176.143 175.510 -0.034 0.000 1.264 62 N CA 0.158 53.184 53.050 -0.039 0.000 0.942 62 N CB 0.728 39.191 38.487 -0.041 0.000 1.190 62 N HN 0.509 nan 8.380 nan 0.000 0.495 63 A N 0.123 122.926 122.820 -0.028 0.000 2.125 63 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 63 A C 1.170 178.738 177.584 -0.026 0.000 1.156 63 A CA 0.861 52.883 52.037 -0.024 0.000 0.671 63 A CB -0.728 18.260 19.000 -0.020 0.000 0.794 63 A HN 0.731 nan 8.150 nan 0.000 0.459 64 N N -0.653 118.029 118.700 -0.031 0.000 2.461 64 N HA 0.115 4.855 4.740 -0.000 0.000 0.188 64 N C 1.200 176.688 175.510 -0.037 0.000 1.134 64 N CA 1.034 54.064 53.050 -0.033 0.000 0.878 64 N CB 0.240 38.705 38.487 -0.037 0.000 0.972 64 N HN 0.641 nan 8.380 nan 0.000 0.456 65 G N 0.189 108.965 108.800 -0.039 0.000 2.176 65 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 65 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 65 G C -0.110 174.758 174.900 -0.055 0.000 0.979 65 G CA -0.310 44.765 45.100 -0.042 0.000 0.641 65 G HN 0.190 nan 8.290 nan 0.000 0.530 66 I N 1.736 122.267 120.570 -0.064 0.000 2.428 66 I HA 0.412 4.582 4.170 -0.000 0.000 0.296 66 I C 0.763 176.826 176.117 -0.090 0.000 0.985 66 I CA -1.612 59.636 61.300 -0.086 0.000 1.260 66 I CB 1.207 39.146 38.000 -0.102 0.000 1.389 66 I HN -0.085 nan 8.210 nan 0.000 0.484 67 I N 5.165 125.672 120.570 -0.106 0.000 2.416 67 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 67 I C 0.527 176.572 176.117 -0.119 0.000 1.051 67 I CA -0.203 61.030 61.300 -0.111 0.000 1.375 67 I CB 0.197 38.119 38.000 -0.130 0.000 1.407 67 I HN 0.503 nan 8.210 nan 0.000 0.516 68 E N 6.621 126.754 120.200 -0.112 0.000 2.158 68 E HA 0.562 4.912 4.350 -0.000 0.000 0.271 68 E C -1.043 175.447 176.600 -0.182 0.000 0.911 68 E CA -0.642 55.688 56.400 -0.117 0.000 0.767 68 E CB 2.337 31.991 29.700 -0.078 0.000 1.120 68 E HN 0.407 nan 8.360 nan 0.000 0.405 69 L N 2.997 124.034 121.223 -0.311 0.000 2.322 69 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 69 L C -0.251 176.277 176.870 -0.569 0.000 1.014 69 L CA -0.536 53.955 54.840 -0.582 0.000 0.815 69 L CB 1.469 42.856 42.059 -1.120 0.000 1.247 69 L HN 0.441 nan 8.230 nan 0.000 0.421 70 Q N 1.214 120.861 119.800 -0.255 0.000 2.451 70 Q HA 0.882 5.222 4.340 -0.000 0.000 0.281 70 Q C -0.458 175.743 176.000 0.334 0.000 1.099 70 Q CA -0.813 55.031 55.803 0.067 0.000 0.806 70 Q CB 3.082 31.852 28.738 0.052 0.000 1.419 70 Q HN 0.761 nan 8.270 nan 0.000 0.427 71 G N 0.223 109.292 108.800 0.448 0.000 2.430 71 G HA2 0.497 4.457 3.960 -0.000 0.000 0.300 71 G HA3 0.497 4.457 3.960 -0.000 0.000 0.300 71 G C -2.092 172.962 174.900 0.257 0.000 1.330 71 G CA -0.283 45.052 45.100 0.393 0.000 0.813 71 G HN 0.553 nan 8.290 nan 0.000 0.487 72 D N -1.683 118.886 120.400 0.281 0.000 2.648 72 D HA 0.664 5.304 4.640 -0.000 0.000 0.244 72 D C -1.031 175.473 176.300 0.340 0.000 1.244 72 D CA 0.151 54.300 54.000 0.248 0.000 0.772 72 D CB 2.061 42.980 40.800 0.198 0.000 1.379 72 D HN 0.680 nan 8.370 nan 0.000 0.428 73 S N 0.108 115.949 115.700 0.236 0.000 2.550 73 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 73 S C -0.535 174.169 174.600 0.173 0.000 1.145 73 S CA -0.387 57.929 58.200 0.193 0.000 0.852 73 S CB 1.279 64.513 63.200 0.057 0.000 1.119 73 S HN 0.454 nan 8.310 nan 0.000 0.465 74 D N 1.875 122.372 120.400 0.161 0.000 2.349 74 D HA 0.207 4.847 4.640 -0.000 0.000 0.224 74 D C 0.451 176.794 176.300 0.072 0.000 1.029 74 D CA 0.125 54.203 54.000 0.130 0.000 0.879 74 D CB -0.048 40.839 40.800 0.144 0.000 0.906 74 D HN 0.553 nan 8.370 nan 0.000 0.528 75 A N 0.001 122.851 122.820 0.050 0.000 2.303 75 A HA 0.682 5.002 4.320 -0.000 0.000 0.320 75 A C 1.223 178.822 177.584 0.025 0.000 1.192 75 A CA -0.163 51.896 52.037 0.037 0.000 0.821 75 A CB 1.589 20.607 19.000 0.029 0.000 1.188 75 A HN 0.092 nan 8.150 nan 0.000 0.492 76 A N 2.544 125.377 122.820 0.021 0.000 1.908 76 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 76 A C 1.846 179.401 177.584 -0.049 0.000 1.181 76 A CA 1.988 54.017 52.037 -0.013 0.000 0.627 76 A CB -0.548 18.444 19.000 -0.013 0.000 0.818 76 A HN 1.183 nan 8.150 nan 0.000 0.445 77 I N -0.326 120.227 120.570 -0.028 0.000 2.286 77 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 77 I C 2.216 178.324 176.117 -0.015 0.000 1.115 77 I CA 1.290 62.565 61.300 -0.040 0.000 1.392 77 I CB -0.139 37.899 38.000 0.064 0.000 1.065 77 I HN 0.105 nan 8.210 nan 0.000 0.418 78 V N 0.731 120.644 119.914 -0.001 0.000 2.343 78 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 78 V C 2.558 178.624 176.094 -0.048 0.000 1.051 78 V CA 2.202 64.493 62.300 -0.014 0.000 1.036 78 V CB -0.887 30.930 31.823 -0.010 0.000 0.654 78 V HN 0.436 nan 8.190 nan 0.000 0.451 79 K N 0.178 120.550 120.400 -0.047 0.000 2.097 79 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 79 K C 2.140 178.669 176.600 -0.119 0.000 1.049 79 K CA 1.523 57.764 56.287 -0.077 0.000 0.933 79 K CB -0.522 31.955 32.500 -0.037 0.000 0.717 79 K HN 0.508 nan 8.250 nan 0.000 0.442 80 G N 1.123 109.862 108.800 -0.102 0.000 2.402 80 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 80 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 80 G C 1.457 176.305 174.900 -0.087 0.000 1.162 80 G CA 0.568 45.599 45.100 -0.115 0.000 0.777 80 G HN 0.193 nan 8.290 nan 0.000 0.539 81 L N -0.069 121.127 121.223 -0.044 0.000 2.042 81 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 81 L C 2.895 179.730 176.870 -0.059 0.000 1.076 81 L CA 1.486 56.328 54.840 0.004 0.000 0.749 81 L CB -0.361 41.715 42.059 0.028 0.000 0.893 81 L HN 0.297 nan 8.230 nan 0.000 0.432 82 M N -0.188 119.312 119.600 -0.167 0.000 2.080 82 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 82 M C 2.380 178.339 176.300 -0.568 0.000 1.068 82 M CA 2.146 57.211 55.300 -0.392 0.000 1.109 82 M CB -0.134 32.178 32.600 -0.480 0.000 1.342 82 M HN 0.270 nan 8.290 nan 0.000 0.405 83 A N -0.314 122.281 122.820 -0.375 0.000 1.902 83 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 83 A C 2.053 179.582 177.584 -0.091 0.000 1.181 83 A CA 1.880 53.778 52.037 -0.231 0.000 0.623 83 A CB -1.167 17.750 19.000 -0.138 0.000 0.818 83 A HN 0.437 nan 8.150 nan 0.000 0.443 84 V N -0.311 119.564 119.914 -0.065 0.000 2.287 84 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 84 V C 2.597 178.681 176.094 -0.017 0.000 1.053 84 V CA 2.131 64.421 62.300 -0.016 0.000 1.027 84 V CB -0.816 31.029 31.823 0.036 0.000 0.646 84 V HN 0.391 nan 8.190 nan 0.000 0.447 85 V N -0.710 119.227 119.914 0.039 0.000 2.287 85 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 85 V C 2.280 178.470 176.094 0.160 0.000 1.053 85 V CA 2.063 64.404 62.300 0.067 0.000 1.027 85 V CB -0.796 31.134 31.823 0.178 0.000 0.646 85 V HN 0.404 nan 8.190 nan 0.000 0.447 86 F N -0.053 119.909 119.950 0.021 0.000 2.126 86 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 86 F C 2.261 178.067 175.800 0.009 0.000 1.096 86 F CA 0.998 59.033 58.000 0.058 0.000 1.255 86 F CB -1.128 37.902 39.000 0.050 0.000 0.997 86 F HN 0.115 nan 8.300 nan 0.000 0.479 87 I N -0.351 120.302 120.570 0.138 0.000 2.127 87 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 87 I C 2.472 178.547 176.117 -0.069 0.000 1.075 87 I CA 1.179 62.490 61.300 0.019 0.000 1.334 87 I CB -0.698 37.291 38.000 -0.018 0.000 1.040 87 I HN 0.062 nan 8.210 nan 0.000 0.405 88 L N -0.490 120.611 121.223 -0.203 0.000 2.051 88 L HA -0.269 4.070 4.340 -0.000 0.000 0.214 88 L C 2.119 178.695 176.870 -0.492 0.000 1.076 88 L CA 1.638 56.205 54.840 -0.455 0.000 0.758 88 L CB -0.656 41.079 42.059 -0.540 0.000 0.890 88 L HN 0.305 nan 8.230 nan 0.000 0.433 89 Y N -2.278 117.926 120.300 -0.160 0.000 2.466 89 Y HA 0.101 4.651 4.550 -0.001 0.000 0.272 89 Y C 0.972 176.790 175.900 -0.136 0.000 1.169 89 Y CA -1.073 56.913 58.100 -0.189 0.000 1.285 89 Y CB -1.082 37.335 38.460 -0.071 0.000 1.078 89 Y HN 0.152 nan 8.280 nan 0.000 0.523 90 H N 1.506 120.545 119.070 -0.051 0.000 2.848 90 H HA 0.060 4.615 4.556 -0.000 0.000 0.341 90 H C 0.825 176.105 175.328 -0.080 0.000 1.060 90 H CA 0.410 56.425 56.048 -0.055 0.000 1.444 90 H CB 0.503 30.240 29.762 -0.043 0.000 1.446 90 H HN 0.125 nan 8.280 nan 0.000 0.583 91 Q N 1.630 121.056 119.800 -0.623 0.000 2.406 91 Q HA -0.249 4.091 4.340 -0.000 0.000 0.236 91 Q C -0.415 175.449 176.000 -0.227 0.000 0.799 91 Q CA 1.252 56.791 55.803 -0.439 0.000 1.286 91 Q CB -1.529 26.947 28.738 -0.438 0.000 1.615 91 Q HN 0.758 nan 8.270 nan 0.000 0.621 92 M N 0.689 120.181 119.600 -0.180 0.000 2.288 92 M HA 0.194 4.674 4.480 -0.000 0.000 0.334 92 M C 1.198 177.429 176.300 -0.115 0.000 1.150 92 M CA 0.146 55.364 55.300 -0.136 0.000 1.118 92 M CB 1.147 33.668 32.600 -0.132 0.000 1.501 92 M HN 0.173 nan 8.290 nan 0.000 0.462 93 T N -0.624 113.878 114.554 -0.085 0.000 2.754 93 T HA 0.388 4.738 4.350 -0.000 0.000 0.286 93 T C 1.113 175.771 174.700 -0.071 0.000 0.997 93 T CA -0.275 61.783 62.100 -0.068 0.000 0.982 93 T CB 0.917 69.760 68.868 -0.043 0.000 1.027 93 T HN 0.706 nan 8.240 nan 0.000 0.529 94 A N -0.030 122.753 122.820 -0.061 0.000 1.902 94 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 94 A C 2.459 180.028 177.584 -0.026 0.000 1.181 94 A CA 2.000 53.998 52.037 -0.065 0.000 0.623 94 A CB -1.274 17.696 19.000 -0.050 0.000 0.818 94 A HN 0.985 nan 8.150 nan 0.000 0.443 95 Q N -0.475 119.337 119.800 0.021 0.000 2.084 95 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 95 Q C 1.384 177.489 176.000 0.175 0.000 0.978 95 Q CA 1.748 57.622 55.803 0.118 0.000 0.844 95 Q CB -0.163 28.629 28.738 0.090 0.000 0.898 95 Q HN 0.601 nan 8.270 nan 0.000 0.426 96 D N 0.457 120.903 120.400 0.077 0.000 2.106 96 D HA -0.206 4.433 4.640 -0.000 0.000 0.191 96 D C 1.876 178.246 176.300 0.117 0.000 0.997 96 D CA 1.453 55.505 54.000 0.086 0.000 0.834 96 D CB -0.273 40.524 40.800 -0.005 0.000 0.956 96 D HN 0.376 nan 8.370 nan 0.000 0.448 97 I N 0.485 121.050 120.570 -0.009 0.000 2.163 97 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 97 I C 2.517 178.631 176.117 -0.004 0.000 1.085 97 I CA 0.699 61.931 61.300 -0.113 0.000 1.347 97 I CB -0.253 37.495 38.000 -0.420 0.000 1.044 97 I HN -0.099 nan 8.210 nan 0.000 0.408 98 V N 0.228 120.131 119.914 -0.019 0.000 2.343 98 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 98 V C 2.273 178.298 176.094 -0.115 0.000 1.051 98 V CA 1.853 64.101 62.300 -0.088 0.000 1.036 98 V CB -0.875 30.857 31.823 -0.152 0.000 0.654 98 V HN 0.464 nan 8.190 nan 0.000 0.451 99 H N -2.204 116.925 119.070 0.098 0.000 2.551 99 H HA 0.104 4.659 4.556 -0.001 0.000 0.266 99 H C 0.604 176.050 175.328 0.198 0.000 0.977 99 H CA -0.143 55.978 56.048 0.122 0.000 1.163 99 H CB 0.110 29.933 29.762 0.100 0.000 1.381 99 H HN 0.411 nan 8.280 nan 0.000 0.581 100 F N 3.113 123.166 119.950 0.171 0.000 2.471 100 F HA 0.065 4.592 4.527 0.001 0.000 0.365 100 F C 0.364 176.274 175.800 0.183 0.000 1.095 100 F CA -1.048 57.059 58.000 0.178 0.000 1.174 100 F CB 0.379 39.493 39.000 0.191 0.000 1.105 100 F HN -0.130 nan 8.300 nan 0.000 0.535 101 D N 5.703 125.925 120.400 -0.296 0.000 2.352 101 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 101 D C 1.099 177.139 176.300 -0.433 0.000 1.224 101 D CA -0.050 53.813 54.000 -0.229 0.000 0.879 101 D CB 1.102 41.845 40.800 -0.095 0.000 1.057 101 D HN 0.449 nan 8.370 nan 0.000 0.491 102 V N 2.574 122.391 119.914 -0.162 0.000 3.217 102 V HA -0.008 4.112 4.120 -0.000 0.000 0.264 102 V C 2.025 178.281 176.094 0.270 0.000 1.135 102 V CA 0.677 63.001 62.300 0.039 0.000 1.142 102 V CB -0.459 31.555 31.823 0.317 0.000 0.754 102 V HN 0.327 nan 8.190 nan 0.000 0.484 103 R N 1.463 122.056 120.500 0.155 0.000 2.070 103 R HA -0.004 4.336 4.340 -0.000 0.000 0.233 103 R C 0.092 176.481 176.300 0.149 0.000 1.137 103 R CA 2.084 58.279 56.100 0.159 0.000 0.945 103 R CB -1.791 28.548 30.300 0.065 0.000 0.845 103 R HN 0.518 nan 8.270 nan 0.000 0.430 104 P HA -0.166 nan 4.420 nan 0.000 0.220 104 P C 0.529 177.787 177.300 -0.070 0.000 1.148 104 P CA 1.241 64.322 63.100 -0.032 0.000 0.803 104 P CB -0.157 31.469 31.700 -0.123 0.000 0.782 105 W N -0.582 120.683 121.300 -0.059 0.000 2.378 105 W HA -0.028 4.631 4.660 -0.001 0.000 0.313 105 W C 2.348 178.771 176.519 -0.159 0.000 1.197 105 W CA 0.718 58.000 57.345 -0.105 0.000 1.304 105 W CB -1.644 27.735 29.460 -0.135 0.000 1.148 105 W HN -0.182 nan 8.180 nan 0.000 0.494 106 F N 0.705 120.750 119.950 0.159 0.000 2.216 106 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 106 F C 2.142 177.934 175.800 -0.014 0.000 1.085 106 F CA 1.644 59.663 58.000 0.032 0.000 1.326 106 F CB -0.760 38.244 39.000 0.008 0.000 1.027 106 F HN -0.015 nan 8.300 nan 0.000 0.497 107 E N 0.102 120.391 120.200 0.148 0.000 2.072 107 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 107 E C 2.053 178.664 176.600 0.018 0.000 0.985 107 E CA 1.122 57.556 56.400 0.058 0.000 0.801 107 E CB -0.163 29.551 29.700 0.025 0.000 0.750 107 E HN 0.405 nan 8.360 nan 0.000 0.452 108 K N 0.300 120.693 120.400 -0.012 0.000 2.097 108 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 108 K C 2.097 178.704 176.600 0.012 0.000 1.050 108 K CA 1.083 57.357 56.287 -0.022 0.000 0.938 108 K CB -0.035 32.416 32.500 -0.083 0.000 0.718 108 K HN 0.128 nan 8.250 nan 0.000 0.442 109 M N 0.023 119.608 119.600 -0.025 0.000 2.296 109 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 109 M C 0.741 177.017 176.300 -0.038 0.000 1.064 109 M CA 0.830 56.061 55.300 -0.114 0.000 1.109 109 M CB -0.154 32.181 32.600 -0.442 0.000 1.396 109 M HN 0.192 nan 8.290 nan 0.000 0.430 110 A N 0.717 123.551 122.820 0.023 0.000 2.667 110 A HA -0.180 4.140 4.320 -0.000 0.000 0.298 110 A C 0.846 178.512 177.584 0.138 0.000 1.483 110 A CA 0.472 52.551 52.037 0.071 0.000 0.738 110 A CB -2.162 16.902 19.000 0.107 0.000 1.067 110 A HN 0.570 nan 8.150 nan 0.000 0.451 111 L N -1.449 119.831 121.223 0.095 0.000 2.189 111 L HA 0.077 4.417 4.340 -0.000 0.000 0.199 111 L C 2.871 179.745 176.870 0.008 0.000 1.074 111 L CA 1.085 56.025 54.840 0.167 0.000 0.783 111 L CB -0.895 41.252 42.059 0.146 0.000 0.955 111 L HN 0.644 nan 8.230 nan 0.000 0.460 112 A N 1.020 123.827 122.820 -0.023 0.000 1.978 112 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 112 A C 2.231 179.698 177.584 -0.194 0.000 1.170 112 A CA 1.930 53.910 52.037 -0.094 0.000 0.636 112 A CB -0.680 18.264 19.000 -0.094 0.000 0.810 112 A HN 0.652 nan 8.150 nan 0.000 0.448 113 Q N -1.381 118.255 119.800 -0.273 0.000 2.291 113 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 113 Q C 1.294 176.939 176.000 -0.592 0.000 0.976 113 Q CA 1.680 57.239 55.803 -0.407 0.000 0.875 113 Q CB -0.455 28.023 28.738 -0.434 0.000 0.927 113 Q HN 0.790 nan 8.270 nan 0.000 0.450 114 H N -0.201 118.549 119.070 -0.535 0.000 2.575 114 H HA 0.290 4.846 4.556 0.000 0.000 0.267 114 H C 0.347 175.249 175.328 -0.710 0.000 0.966 114 H CA -0.054 55.436 56.048 -0.930 0.000 1.165 114 H CB 0.480 28.951 29.762 -2.152 0.000 1.433 114 H HN 0.206 nan 8.280 nan 0.000 0.544 115 L N 2.108 123.149 121.223 -0.303 0.000 2.418 115 L HA 0.102 4.442 4.340 -0.000 0.000 0.265 115 L C 1.059 177.895 176.870 -0.056 0.000 1.143 115 L CA -0.504 54.291 54.840 -0.075 0.000 0.809 115 L CB 0.890 42.945 42.059 -0.007 0.000 1.124 115 L HN 0.124 nan 8.230 nan 0.000 0.456 116 T N -1.146 113.417 114.554 0.014 0.000 2.900 116 T HA 0.111 4.461 4.350 -0.000 0.000 0.307 116 T C -1.863 172.829 174.700 -0.014 0.000 1.065 116 T CA -1.352 60.750 62.100 0.002 0.000 1.105 116 T CB 0.838 69.725 68.868 0.033 0.000 0.979 116 T HN 0.378 nan 8.240 nan 0.000 0.544 117 P HA -0.160 nan 4.420 nan 0.000 0.216 117 P C 1.995 179.282 177.300 -0.021 0.000 1.153 117 P CA 1.334 64.416 63.100 -0.029 0.000 0.858 117 P CB -0.144 31.540 31.700 -0.027 0.000 0.789 118 S N -0.896 114.799 115.700 -0.009 0.000 2.365 118 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 118 S C 2.044 176.643 174.600 -0.001 0.000 1.039 118 S CA 1.282 59.479 58.200 -0.004 0.000 1.033 118 S CB -0.522 62.681 63.200 0.006 0.000 0.887 118 S HN -0.050 nan 8.310 nan 0.000 0.447 119 R N 0.635 121.143 120.500 0.014 0.000 2.093 119 R HA 0.140 4.480 4.340 -0.000 0.000 0.224 119 R C 2.780 179.077 176.300 -0.006 0.000 1.101 119 R CA 1.114 57.228 56.100 0.024 0.000 0.979 119 R CB -1.583 28.761 30.300 0.073 0.000 0.877 119 R HN 0.493 nan 8.270 nan 0.000 0.441 120 S N 1.162 116.848 115.700 -0.024 0.000 2.368 120 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 120 S C 1.848 176.408 174.600 -0.067 0.000 1.030 120 S CA 1.162 59.326 58.200 -0.060 0.000 0.999 120 S CB 0.104 63.262 63.200 -0.070 0.000 0.844 120 S HN 0.346 nan 8.310 nan 0.000 0.459 121 Q N -0.136 119.635 119.800 -0.048 0.000 2.124 121 Q HA -0.041 4.298 4.340 -0.000 0.000 0.202 121 Q C 2.371 178.348 176.000 -0.039 0.000 0.977 121 Q CA 1.314 57.091 55.803 -0.043 0.000 0.850 121 Q CB -0.573 28.146 28.738 -0.031 0.000 0.901 121 Q HN 0.666 nan 8.270 nan 0.000 0.429 122 G N 1.142 109.923 108.800 -0.032 0.000 2.418 122 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 122 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 122 G C 1.387 176.266 174.900 -0.035 0.000 1.158 122 G CA 0.632 45.715 45.100 -0.027 0.000 0.771 122 G HN 0.251 nan 8.290 nan 0.000 0.545 123 L N 0.763 121.954 121.223 -0.054 0.000 2.012 123 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 123 L C 2.526 179.336 176.870 -0.101 0.000 1.073 123 L CA 2.075 56.863 54.840 -0.087 0.000 0.748 123 L CB -0.606 41.365 42.059 -0.146 0.000 0.891 123 L HN 0.104 nan 8.230 nan 0.000 0.431 124 E N 0.199 120.333 120.200 -0.110 0.000 2.118 124 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 124 E C 2.223 178.803 176.600 -0.034 0.000 0.992 124 E CA 1.367 57.714 56.400 -0.090 0.000 0.804 124 E CB -0.608 29.041 29.700 -0.085 0.000 0.741 124 E HN 0.658 nan 8.360 nan 0.000 0.458 125 A N 0.789 123.596 122.820 -0.022 0.000 1.902 125 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 125 A C 2.295 179.890 177.584 0.017 0.000 1.181 125 A CA 1.518 53.554 52.037 -0.001 0.000 0.623 125 A CB -0.452 18.548 19.000 -0.001 0.000 0.818 125 A HN 0.170 nan 8.150 nan 0.000 0.443 126 M N -0.852 118.762 119.600 0.023 0.000 2.132 126 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 126 M C 2.090 178.460 176.300 0.117 0.000 1.065 126 M CA 1.534 56.874 55.300 0.066 0.000 1.122 126 M CB -0.463 32.174 32.600 0.062 0.000 1.365 126 M HN 0.399 nan 8.290 nan 0.000 0.411 127 I N -0.481 120.153 120.570 0.108 0.000 2.252 127 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 127 I C 2.502 178.697 176.117 0.131 0.000 1.102 127 I CA 1.240 62.648 61.300 0.181 0.000 1.385 127 I CB -0.397 37.682 38.000 0.132 0.000 1.064 127 I HN 0.237 nan 8.210 nan 0.000 0.414 128 R N 0.741 121.279 120.500 0.065 0.000 2.091 128 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 128 R C 2.439 178.756 176.300 0.028 0.000 1.136 128 R CA 1.597 57.720 56.100 0.037 0.000 0.959 128 R CB -0.493 29.816 30.300 0.016 0.000 0.856 128 R HN 0.387 nan 8.270 nan 0.000 0.437 129 A N 1.032 123.871 122.820 0.033 0.000 1.898 129 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 129 A C 2.140 179.736 177.584 0.019 0.000 1.181 129 A CA 1.124 53.171 52.037 0.016 0.000 0.620 129 A CB -0.381 18.627 19.000 0.013 0.000 0.819 129 A HN 0.167 nan 8.150 nan 0.000 0.442 130 I N -0.915 119.687 120.570 0.053 0.000 2.252 130 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 130 I C 2.753 178.829 176.117 -0.068 0.000 1.102 130 I CA 1.268 62.577 61.300 0.014 0.000 1.385 130 I CB -0.292 37.764 38.000 0.093 0.000 1.064 130 I HN 0.256 nan 8.210 nan 0.000 0.414 131 R N 0.664 121.140 120.500 -0.041 0.000 2.081 131 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 131 R C 2.440 178.705 176.300 -0.059 0.000 1.131 131 R CA 1.501 57.559 56.100 -0.070 0.000 0.960 131 R CB -0.484 29.812 30.300 -0.006 0.000 0.856 131 R HN 0.376 nan 8.270 nan 0.000 0.436 132 A N 1.471 124.270 122.820 -0.035 0.000 1.898 132 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 132 A C 1.880 179.440 177.584 -0.039 0.000 1.181 132 A CA 1.342 53.359 52.037 -0.032 0.000 0.620 132 A CB -0.243 18.744 19.000 -0.022 0.000 0.819 132 A HN 0.195 nan 8.150 nan 0.000 0.442 133 K N -0.258 120.117 120.400 -0.042 0.000 2.026 133 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 133 K C 2.334 178.899 176.600 -0.059 0.000 1.048 133 K CA 1.214 57.474 56.287 -0.045 0.000 0.929 133 K CB -0.378 32.098 32.500 -0.041 0.000 0.713 133 K HN 0.430 nan 8.250 nan 0.000 0.439 134 A N 1.604 124.374 122.820 -0.085 0.000 1.940 134 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 134 A C 2.365 179.909 177.584 -0.067 0.000 1.176 134 A CA 1.899 53.877 52.037 -0.097 0.000 0.631 134 A CB -0.705 18.203 19.000 -0.153 0.000 0.814 134 A HN 0.359 nan 8.150 nan 0.000 0.446 135 A N -0.340 122.444 122.820 -0.061 0.000 2.070 135 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 135 A C 2.228 179.793 177.584 -0.032 0.000 1.159 135 A CA 2.165 54.175 52.037 -0.045 0.000 0.656 135 A CB -1.157 17.814 19.000 -0.047 0.000 0.800 135 A HN 0.811 nan 8.150 nan 0.000 0.453 136 T N -2.711 111.824 114.554 -0.032 0.000 3.113 136 T HA 0.329 4.679 4.350 -0.000 0.000 0.256 136 T C 0.299 174.986 174.700 -0.021 0.000 1.131 136 T CA -0.154 61.931 62.100 -0.024 0.000 1.074 136 T CB -0.508 68.346 68.868 -0.023 0.000 0.944 136 T HN 0.028 nan 8.240 nan 0.000 0.516 137 L N 2.673 123.881 121.223 -0.025 0.000 2.371 137 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 137 L C 0.990 177.852 176.870 -0.014 0.000 1.124 137 L CA -0.145 54.681 54.840 -0.023 0.000 0.816 137 L CB 0.651 42.692 42.059 -0.031 0.000 1.129 137 L HN 0.133 nan 8.230 nan 0.000 0.448 138 S N 0.000 115.693 115.700 -0.012 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 138 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517