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 2o6t_1_E DATA FIRST_RESID 5 DATA SEQUENCE PRPLREQYLH FQPISTRWHD NDIYGHVNNV TYYAFFDTAV NTYLIERGGL DATA SEQUENCE DIQGGEVIGL VVSSSCDYFA PVAFPQRIEM GLRVARLGNS SVQYELALFL DATA SEQUENCE EGQREACAAG RFVHVFVERR SSRPVAIPQE LRDALAALQS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.160 177.300 -0.233 0.000 1.155 5 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 5 P CB 0.000 31.645 31.700 -0.092 0.000 0.726 6 R N 0.316 120.617 120.500 -0.332 0.000 2.368 6 R HA 0.630 4.970 4.340 0.000 0.000 0.302 6 R C -2.223 173.967 176.300 -0.182 0.000 1.002 6 R CA -1.278 54.501 56.100 -0.535 0.000 0.929 6 R CB 0.358 30.285 30.300 -0.623 0.000 1.073 6 R HN 0.235 nan 8.270 nan 0.000 0.464 7 P HA 0.081 nan 4.420 nan 0.000 0.272 7 P C -0.728 176.732 177.300 0.266 0.000 1.230 7 P CA -0.175 63.022 63.100 0.162 0.000 0.788 7 P CB 0.637 32.554 31.700 0.361 0.000 0.949 8 L N 1.374 122.793 121.223 0.326 0.000 2.330 8 L HA 0.438 4.778 4.340 0.000 0.000 0.271 8 L C 1.956 179.110 176.870 0.472 0.000 1.013 8 L CA -0.780 54.262 54.840 0.336 0.000 0.816 8 L CB 1.614 43.769 42.059 0.159 0.000 1.287 8 L HN 0.399 nan 8.230 nan 0.000 0.435 9 R N 1.364 122.028 120.500 0.274 0.000 2.105 9 R HA -0.155 4.185 4.340 0.000 0.000 0.239 9 R C 1.632 178.092 176.300 0.268 0.000 1.135 9 R CA 1.893 57.991 56.100 -0.004 0.000 0.967 9 R CB 0.083 30.081 30.300 -0.503 0.000 0.861 9 R HN 0.781 nan 8.270 nan 0.000 0.442 10 E N 0.305 120.590 120.200 0.142 0.000 2.409 10 E HA -0.213 4.137 4.350 0.000 0.000 0.198 10 E C 1.198 177.867 176.600 0.115 0.000 1.024 10 E CA 0.958 57.432 56.400 0.123 0.000 0.861 10 E CB -0.130 29.599 29.700 0.047 0.000 0.788 10 E HN 0.536 nan 8.360 nan 0.000 0.521 11 Q N -0.300 119.569 119.800 0.114 0.000 2.435 11 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 11 Q C -0.274 175.514 176.000 -0.353 0.000 0.956 11 Q CA 0.621 56.353 55.803 -0.118 0.000 0.917 11 Q CB 0.025 28.633 28.738 -0.215 0.000 0.997 11 Q HN 0.310 nan 8.270 nan 0.000 0.497 12 Y N -1.303 119.054 120.300 0.095 0.000 2.534 12 Y HA 0.185 4.735 4.550 0.000 0.000 0.329 12 Y C 0.762 176.620 175.900 -0.069 0.000 1.154 12 Y CA -0.879 57.186 58.100 -0.058 0.000 1.192 12 Y CB 0.957 39.282 38.460 -0.225 0.000 1.275 12 Y HN -0.157 nan 8.280 nan 0.000 0.491 13 L N 0.322 121.524 121.223 -0.036 0.000 2.638 13 L HA 0.191 4.531 4.340 0.000 0.000 0.232 13 L C -0.397 176.495 176.870 0.037 0.000 1.099 13 L CA 0.646 55.498 54.840 0.020 0.000 0.883 13 L CB -0.494 41.560 42.059 -0.008 0.000 1.136 13 L HN 0.747 nan 8.230 nan 0.000 0.492 14 H N -0.995 117.857 119.070 -0.363 0.000 2.996 14 H HA 0.554 5.111 4.556 0.000 0.000 0.368 14 H C -1.755 173.189 175.328 -0.639 0.000 1.185 14 H CA -0.527 55.362 56.048 -0.264 0.000 1.160 14 H CB 1.809 31.454 29.762 -0.195 0.000 1.820 14 H HN -0.198 nan 8.280 nan 0.000 0.547 15 F N 2.164 121.768 119.950 -0.577 0.000 2.574 15 F HA 0.344 4.871 4.527 0.000 0.000 0.313 15 F C -0.745 174.859 175.800 -0.326 0.000 1.130 15 F CA -0.537 57.281 58.000 -0.305 0.000 0.936 15 F CB 2.501 41.368 39.000 -0.220 0.000 1.219 15 F HN 0.479 nan 8.300 nan 0.000 0.445 16 Q N 4.873 124.699 119.800 0.043 0.000 2.275 16 Q HA 0.447 4.787 4.340 0.000 0.000 0.266 16 Q C -2.847 173.186 176.000 0.055 0.000 1.002 16 Q CA -2.317 53.519 55.803 0.054 0.000 0.761 16 Q CB 2.721 31.530 28.738 0.118 0.000 1.255 16 Q HN 0.189 nan 8.270 nan 0.000 0.446 17 P HA 0.117 nan 4.420 nan 0.000 0.268 17 P C -0.931 176.364 177.300 -0.009 0.000 1.204 17 P CA 0.515 63.615 63.100 0.000 0.000 0.768 17 P CB 0.479 32.182 31.700 0.004 0.000 0.842 18 I N 1.650 122.174 120.570 -0.077 0.000 2.499 18 I HA 0.195 4.365 4.170 0.000 0.000 0.288 18 I C 0.326 176.388 176.117 -0.091 0.000 1.048 18 I CA -0.785 60.468 61.300 -0.078 0.000 1.062 18 I CB 1.979 39.874 38.000 -0.175 0.000 1.238 18 I HN 0.277 nan 8.210 nan 0.000 0.426 19 S N 3.311 119.014 115.700 0.005 0.000 2.565 19 S HA 0.404 4.874 4.470 0.000 0.000 0.276 19 S C 0.223 174.881 174.600 0.098 0.000 1.326 19 S CA -0.629 57.596 58.200 0.040 0.000 1.045 19 S CB 1.055 64.300 63.200 0.074 0.000 0.918 19 S HN 0.688 nan 8.310 nan 0.000 0.505 20 T N 1.035 115.675 114.554 0.143 0.000 2.899 20 T HA 0.555 4.905 4.350 0.000 0.000 0.284 20 T C -0.135 174.833 174.700 0.446 0.000 1.004 20 T CA -0.927 61.342 62.100 0.282 0.000 1.043 20 T CB 0.430 69.468 68.868 0.283 0.000 1.013 20 T HN 0.770 nan 8.240 nan 0.000 0.518 21 R N 0.207 120.902 120.500 0.325 0.000 2.803 21 R HA 0.270 4.610 4.340 0.000 0.000 0.276 21 R C 0.952 177.026 176.300 -0.376 0.000 0.978 21 R CA -1.054 55.102 56.100 0.094 0.000 0.939 21 R CB 1.320 31.675 30.300 0.092 0.000 1.179 21 R HN 0.887 nan 8.270 nan 0.000 0.472 22 W N 2.925 123.673 121.300 -0.920 0.000 2.290 22 W HA -0.308 4.352 4.660 0.000 0.000 0.328 22 W C 1.092 177.343 176.519 -0.447 0.000 1.272 22 W CA 1.957 58.620 57.345 -1.137 0.000 1.262 22 W CB -0.072 29.023 29.460 -0.608 0.000 1.151 22 W HN 0.724 nan 8.180 nan 0.000 0.473 23 H N 0.286 119.223 119.070 -0.222 0.000 2.556 23 H HA -0.076 4.480 4.556 -0.000 0.000 0.268 23 H C 1.335 176.542 175.328 -0.202 0.000 0.996 23 H CA 0.463 56.383 56.048 -0.214 0.000 1.157 23 H CB -0.048 29.704 29.762 -0.018 0.000 1.355 23 H HN 0.056 nan 8.280 nan 0.000 0.597 24 D N 0.261 120.600 120.400 -0.102 0.000 2.178 24 D HA -0.110 4.531 4.640 0.000 0.000 0.202 24 D C 0.271 176.514 176.300 -0.095 0.000 0.974 24 D CA 0.645 54.592 54.000 -0.089 0.000 0.841 24 D CB -0.128 40.694 40.800 0.037 0.000 0.953 24 D HN 0.315 nan 8.370 nan 0.000 0.478 25 N N 2.249 120.865 118.700 -0.140 0.000 2.513 25 N HA 0.049 4.789 4.740 0.000 0.000 0.268 25 N C 0.079 175.509 175.510 -0.134 0.000 1.180 25 N CA 0.030 52.999 53.050 -0.134 0.000 0.948 25 N CB 1.049 39.395 38.487 -0.235 0.000 1.083 25 N HN 0.195 nan 8.380 nan 0.000 0.455 26 D N 0.211 120.549 120.400 -0.103 0.000 2.539 26 D HA 0.123 4.763 4.640 0.000 0.000 0.276 26 D C 1.354 177.561 176.300 -0.154 0.000 1.206 26 D CA -0.626 53.299 54.000 -0.126 0.000 1.081 26 D CB 0.456 41.163 40.800 -0.155 0.000 1.142 26 D HN 0.383 nan 8.370 nan 0.000 0.595 27 I N -0.966 119.462 120.570 -0.236 0.000 2.423 27 I HA -0.287 3.883 4.170 0.000 0.000 0.254 27 I C 0.941 176.950 176.117 -0.179 0.000 1.151 27 I CA 1.162 62.316 61.300 -0.243 0.000 1.421 27 I CB -0.049 37.760 38.000 -0.318 0.000 1.079 27 I HN 0.265 nan 8.210 nan 0.000 0.431 28 Y N 0.784 121.048 120.300 -0.060 0.000 2.529 28 Y HA 0.216 4.766 4.550 -0.000 0.000 0.290 28 Y C 1.908 177.714 175.900 -0.156 0.000 1.177 28 Y CA 0.265 58.323 58.100 -0.070 0.000 1.305 28 Y CB -0.350 38.094 38.460 -0.026 0.000 1.047 28 Y HN 0.351 nan 8.280 nan 0.000 0.522 29 G N -1.586 107.170 108.800 -0.074 0.000 2.232 29 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 29 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 29 G C 0.213 174.906 174.900 -0.345 0.000 0.996 29 G CA -0.018 44.930 45.100 -0.254 0.000 0.626 29 G HN 0.405 nan 8.290 nan 0.000 0.509 30 H N -0.548 118.551 119.070 0.049 0.000 2.693 30 H HA 0.594 5.150 4.556 0.000 0.000 0.348 30 H C 0.241 175.599 175.328 0.051 0.000 1.222 30 H CA -0.449 55.633 56.048 0.056 0.000 1.270 30 H CB 1.299 31.107 29.762 0.077 0.000 1.798 30 H HN 0.077 nan 8.280 nan 0.000 0.592 31 V N 2.511 122.566 119.914 0.235 0.000 2.485 31 V HA -0.105 4.015 4.120 0.000 0.000 0.287 31 V C 1.150 177.351 176.094 0.178 0.000 1.022 31 V CA -0.040 62.354 62.300 0.156 0.000 1.067 31 V CB -0.271 31.634 31.823 0.138 0.000 0.967 31 V HN 0.628 nan 8.190 nan 0.000 0.479 32 N N 4.193 122.926 118.700 0.055 0.000 2.395 32 N HA -0.056 4.684 4.740 0.000 0.000 0.246 32 N C 1.291 176.821 175.510 0.033 0.000 1.246 32 N CA 0.508 53.558 53.050 -0.001 0.000 0.879 32 N CB 0.583 39.019 38.487 -0.085 0.000 1.098 32 N HN 0.865 nan 8.380 nan 0.000 0.444 33 N N 1.892 120.504 118.700 -0.147 0.000 2.223 33 N HA -0.164 4.576 4.740 0.000 0.000 0.185 33 N C 1.451 176.942 175.510 -0.033 0.000 1.016 33 N CA 1.237 54.077 53.050 -0.351 0.000 0.863 33 N CB -0.170 37.891 38.487 -0.710 0.000 0.983 33 N HN 0.270 nan 8.380 nan 0.000 0.429 34 V N 0.529 120.437 119.914 -0.010 0.000 2.407 34 V HA -0.228 3.892 4.120 0.000 0.000 0.248 34 V C 2.216 178.286 176.094 -0.041 0.000 1.055 34 V CA 2.159 64.489 62.300 0.051 0.000 1.049 34 V CB -1.182 30.618 31.823 -0.039 0.000 0.662 34 V HN 0.499 nan 8.190 nan 0.000 0.455 35 T N -0.666 113.805 114.554 -0.138 0.000 2.803 35 T HA -0.224 4.126 4.350 0.000 0.000 0.269 35 T C 1.715 175.973 174.700 -0.737 0.000 1.052 35 T CA 1.776 63.627 62.100 -0.414 0.000 1.136 35 T CB -0.399 68.233 68.868 -0.393 0.000 0.864 35 T HN 0.499 nan 8.240 nan 0.000 0.467 36 Y N 0.113 120.062 120.300 -0.585 0.000 2.224 36 Y HA -0.045 4.506 4.550 0.000 0.000 0.289 36 Y C 2.105 177.378 175.900 -1.046 0.000 1.146 36 Y CA 0.211 57.906 58.100 -0.676 0.000 1.182 36 Y CB -1.052 37.103 38.460 -0.509 0.000 0.983 36 Y HN 0.336 nan 8.280 nan 0.000 0.524 37 Y N -0.679 119.282 120.300 -0.564 0.000 2.193 37 Y HA -0.288 4.262 4.550 -0.000 0.000 0.285 37 Y C 2.562 178.238 175.900 -0.374 0.000 1.166 37 Y CA 0.955 58.731 58.100 -0.539 0.000 1.181 37 Y CB -0.693 37.588 38.460 -0.298 0.000 0.976 37 Y HN 0.108 nan 8.280 nan 0.000 0.520 38 A N -0.125 122.532 122.820 -0.273 0.000 1.969 38 A HA -0.140 4.180 4.320 0.000 0.000 0.218 38 A C 1.790 179.310 177.584 -0.107 0.000 1.169 38 A CA 1.380 53.282 52.037 -0.225 0.000 0.635 38 A CB -1.024 17.800 19.000 -0.293 0.000 0.810 38 A HN 0.410 nan 8.150 nan 0.000 0.445 39 F N -0.888 119.019 119.950 -0.072 0.000 2.186 39 F HA -0.051 4.476 4.527 0.000 0.000 0.299 39 F C 2.001 177.917 175.800 0.194 0.000 1.090 39 F CA 0.208 58.219 58.000 0.017 0.000 1.307 39 F CB -1.102 37.876 39.000 -0.037 0.000 1.019 39 F HN 0.194 nan 8.300 nan 0.000 0.489 40 F N 0.571 120.631 119.950 0.183 0.000 2.075 40 F HA -0.175 4.353 4.527 0.000 0.000 0.297 40 F C 2.457 178.334 175.800 0.128 0.000 1.113 40 F CA 1.088 59.196 58.000 0.180 0.000 1.218 40 F CB -1.423 37.681 39.000 0.174 0.000 0.984 40 F HN -0.026 nan 8.300 nan 0.000 0.472 41 D N -0.274 120.223 120.400 0.162 0.000 2.123 41 D HA -0.143 4.497 4.640 0.000 0.000 0.196 41 D C 2.225 178.605 176.300 0.134 0.000 0.992 41 D CA 1.794 55.804 54.000 0.017 0.000 0.833 41 D CB -0.306 40.463 40.800 -0.052 0.000 0.954 41 D HN 0.161 nan 8.370 nan 0.000 0.455 42 T N -0.036 114.617 114.554 0.164 0.000 2.737 42 T HA -0.076 4.274 4.350 0.000 0.000 0.265 42 T C 1.910 176.724 174.700 0.189 0.000 1.038 42 T CA 1.550 63.754 62.100 0.173 0.000 1.144 42 T CB -0.354 68.631 68.868 0.194 0.000 0.866 42 T HN 0.202 nan 8.240 nan 0.000 0.434 43 A N 0.960 123.913 122.820 0.221 0.000 1.877 43 A HA -0.060 4.260 4.320 0.000 0.000 0.216 43 A C 2.586 180.264 177.584 0.157 0.000 1.186 43 A CA 1.466 53.622 52.037 0.198 0.000 0.620 43 A CB -1.075 18.042 19.000 0.195 0.000 0.822 43 A HN 0.341 nan 8.150 nan 0.000 0.443 44 V N 1.080 121.056 119.914 0.103 0.000 2.295 44 V HA -0.245 3.875 4.120 0.000 0.000 0.246 44 V C 2.178 178.330 176.094 0.097 0.000 1.049 44 V CA 2.096 64.356 62.300 -0.067 0.000 1.024 44 V CB -0.862 30.738 31.823 -0.373 0.000 0.648 44 V HN 0.577 nan 8.190 nan 0.000 0.447 45 N N -0.269 118.531 118.700 0.166 0.000 2.396 45 N HA -0.098 4.642 4.740 0.000 0.000 0.180 45 N C 1.818 177.427 175.510 0.164 0.000 1.028 45 N CA 1.579 54.748 53.050 0.198 0.000 0.893 45 N CB -0.070 38.533 38.487 0.193 0.000 0.967 45 N HN 0.471 nan 8.380 nan 0.000 0.440 46 T N 0.198 114.851 114.554 0.164 0.000 2.812 46 T HA -0.119 4.231 4.350 0.000 0.000 0.264 46 T C 1.714 176.498 174.700 0.138 0.000 1.042 46 T CA 0.699 62.888 62.100 0.148 0.000 1.140 46 T CB -0.325 68.643 68.868 0.167 0.000 0.870 46 T HN 0.275 nan 8.240 nan 0.000 0.445 47 Y N 1.960 122.284 120.300 0.040 0.000 2.133 47 Y HA -0.043 4.507 4.550 0.000 0.000 0.287 47 Y C 2.060 177.959 175.900 -0.001 0.000 1.134 47 Y CA 1.057 59.131 58.100 -0.043 0.000 1.133 47 Y CB -0.525 37.845 38.460 -0.150 0.000 0.987 47 Y HN 0.068 nan 8.280 nan 0.000 0.502 48 L N -0.346 120.989 121.223 0.186 0.000 2.051 48 L HA -0.312 4.028 4.340 0.000 0.000 0.214 48 L C 2.290 179.178 176.870 0.029 0.000 1.076 48 L CA 1.892 56.816 54.840 0.141 0.000 0.758 48 L CB -0.723 41.493 42.059 0.262 0.000 0.890 48 L HN 0.340 nan 8.230 nan 0.000 0.433 49 I N -0.686 119.903 120.570 0.031 0.000 2.206 49 I HA -0.202 3.968 4.170 0.000 0.000 0.239 49 I C 2.492 178.585 176.117 -0.041 0.000 1.078 49 I CA 1.047 62.356 61.300 0.014 0.000 1.367 49 I CB -0.252 37.774 38.000 0.042 0.000 1.078 49 I HN 0.161 nan 8.210 nan 0.000 0.413 50 E N 0.522 120.685 120.200 -0.062 0.000 2.085 50 E HA -0.194 4.156 4.350 0.000 0.000 0.194 50 E C 2.006 178.500 176.600 -0.177 0.000 0.994 50 E CA 1.050 57.395 56.400 -0.092 0.000 0.801 50 E CB 0.076 29.740 29.700 -0.061 0.000 0.743 50 E HN 0.319 nan 8.360 nan 0.000 0.453 51 R N -1.182 119.109 120.500 -0.348 0.000 2.373 51 R HA 0.135 4.475 4.340 0.000 0.000 0.221 51 R C 1.640 177.765 176.300 -0.291 0.000 0.893 51 R CA 0.637 56.481 56.100 -0.426 0.000 1.049 51 R CB 0.984 30.754 30.300 -0.884 0.000 1.119 51 R HN 0.156 nan 8.270 nan 0.000 0.535 52 G N -0.562 108.114 108.800 -0.207 0.000 3.192 52 G HA2 0.228 4.188 3.960 0.000 0.000 0.239 52 G HA3 0.228 4.188 3.960 0.000 0.000 0.239 52 G C 0.789 175.655 174.900 -0.056 0.000 1.084 52 G CA 0.337 45.380 45.100 -0.095 0.000 0.784 52 G HN 0.319 nan 8.290 nan 0.000 0.540 53 G N -0.039 108.729 108.800 -0.054 0.000 2.160 53 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 53 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 53 G C 0.322 175.220 174.900 -0.003 0.000 1.008 53 G CA 0.321 45.405 45.100 -0.027 0.000 0.724 53 G HN 0.940 nan 8.290 nan 0.000 0.514 54 L N 0.841 122.073 121.223 0.016 0.000 2.455 54 L HA 0.602 4.942 4.340 0.000 0.000 0.272 54 L C 0.008 176.904 176.870 0.043 0.000 1.174 54 L CA -0.376 54.493 54.840 0.048 0.000 0.869 54 L CB 1.081 43.200 42.059 0.100 0.000 1.130 54 L HN 0.156 nan 8.230 nan 0.000 0.474 55 D N 4.687 125.112 120.400 0.041 0.000 2.454 55 D HA 0.164 4.804 4.640 0.000 0.000 0.225 55 D C 0.978 177.303 176.300 0.042 0.000 1.081 55 D CA -0.316 53.705 54.000 0.035 0.000 0.864 55 D CB 0.558 41.373 40.800 0.025 0.000 1.040 55 D HN 0.586 nan 8.370 nan 0.000 0.517 56 I N 0.417 121.013 120.570 0.044 0.000 3.059 56 I HA -0.063 4.107 4.170 0.000 0.000 0.270 56 I C 1.445 177.583 176.117 0.034 0.000 1.238 56 I CA 0.155 61.482 61.300 0.045 0.000 1.478 56 I CB 0.053 38.084 38.000 0.052 0.000 1.097 56 I HN 0.161 nan 8.210 nan 0.000 0.455 57 Q N 2.319 122.137 119.800 0.030 0.000 2.062 57 Q HA 0.080 4.420 4.340 0.000 0.000 0.196 57 Q C 1.786 177.799 176.000 0.021 0.000 0.967 57 Q CA 1.779 57.596 55.803 0.024 0.000 0.832 57 Q CB -0.172 28.578 28.738 0.021 0.000 0.899 57 Q HN 0.680 nan 8.270 nan 0.000 0.442 58 G N 0.097 108.910 108.800 0.022 0.000 4.530 58 G HA2 0.356 4.316 3.960 0.000 0.000 0.284 58 G HA3 0.356 4.316 3.960 0.000 0.000 0.284 58 G C 0.140 175.053 174.900 0.021 0.000 1.008 58 G CA 0.093 45.205 45.100 0.019 0.000 0.770 58 G HN 0.283 nan 8.290 nan 0.000 0.424 59 G N -0.128 108.688 108.800 0.027 0.000 2.442 59 G HA2 0.386 4.346 3.960 0.000 0.000 0.249 59 G HA3 0.386 4.346 3.960 0.000 0.000 0.249 59 G C 0.496 175.415 174.900 0.031 0.000 1.263 59 G CA -0.284 44.833 45.100 0.029 0.000 0.846 59 G HN 0.280 nan 8.290 nan 0.000 0.555 60 E N -0.200 120.016 120.200 0.028 0.000 2.358 60 E HA 0.026 4.376 4.350 0.000 0.000 0.195 60 E C 0.292 176.917 176.600 0.040 0.000 1.010 60 E CA 0.291 56.708 56.400 0.028 0.000 0.856 60 E CB 0.394 30.106 29.700 0.020 0.000 0.795 60 E HN 0.190 nan 8.360 nan 0.000 0.504 61 V N 2.116 122.063 119.914 0.055 0.000 2.604 61 V HA 0.413 4.533 4.120 0.000 0.000 0.305 61 V C -0.231 175.944 176.094 0.135 0.000 1.043 61 V CA -0.837 61.518 62.300 0.091 0.000 0.888 61 V CB 1.667 33.543 31.823 0.087 0.000 0.995 61 V HN 0.080 nan 8.190 nan 0.000 0.429 62 I N 0.918 121.573 120.570 0.141 0.000 2.969 62 I HA 0.956 5.126 4.170 0.000 0.000 0.307 62 I C 0.202 176.290 176.117 -0.048 0.000 1.149 62 I CA -0.942 60.412 61.300 0.090 0.000 1.008 62 I CB 2.468 40.478 38.000 0.017 0.000 1.232 62 I HN 0.638 nan 8.210 nan 0.000 0.435 63 G N 4.433 113.015 108.800 -0.363 0.000 2.329 63 G HA2 0.615 4.576 3.960 0.000 0.000 0.309 63 G HA3 0.615 4.576 3.960 0.000 0.000 0.309 63 G C -0.765 173.751 174.900 -0.641 0.000 1.110 63 G CA -0.589 43.855 45.100 -1.094 0.000 0.923 63 G HN 0.532 nan 8.290 nan 0.000 0.430 64 L N 2.783 123.800 121.223 -0.344 0.000 2.289 64 L HA 0.307 4.647 4.340 0.000 0.000 0.285 64 L C 0.227 177.175 176.870 0.131 0.000 1.049 64 L CA -1.041 53.760 54.840 -0.065 0.000 0.804 64 L CB 1.865 43.898 42.059 -0.043 0.000 1.195 64 L HN 0.139 nan 8.230 nan 0.000 0.428 65 V N 4.088 124.135 119.914 0.221 0.000 2.572 65 V HA -0.003 4.118 4.120 0.000 0.000 0.291 65 V C 0.938 177.114 176.094 0.137 0.000 1.039 65 V CA 0.047 62.505 62.300 0.265 0.000 1.055 65 V CB 1.399 33.293 31.823 0.118 0.000 0.969 65 V HN 0.721 nan 8.190 nan 0.000 0.482 66 V N 1.368 121.370 119.914 0.147 0.000 3.604 66 V HA 0.456 4.576 4.120 0.000 0.000 0.277 66 V C 0.460 176.598 176.094 0.074 0.000 1.399 66 V CA 0.715 63.064 62.300 0.082 0.000 1.034 66 V CB 0.143 32.003 31.823 0.062 0.000 0.824 66 V HN 0.905 nan 8.190 nan 0.000 0.439 67 S N 0.036 115.805 115.700 0.115 0.000 2.595 67 S HA 0.795 5.265 4.470 0.000 0.000 0.270 67 S C -0.669 174.035 174.600 0.173 0.000 1.145 67 S CA 0.118 58.377 58.200 0.097 0.000 0.825 67 S CB 1.651 64.898 63.200 0.079 0.000 1.107 67 S HN 1.784 nan 8.310 nan 0.000 0.461 68 S N -0.253 115.533 115.700 0.144 0.000 2.552 68 S HA 0.900 5.370 4.470 0.000 0.000 0.272 68 S C -0.906 173.848 174.600 0.257 0.000 1.150 68 S CA -0.164 58.196 58.200 0.267 0.000 0.849 68 S CB 1.090 64.427 63.200 0.228 0.000 1.113 68 S HN 2.264 nan 8.310 nan 0.000 0.458 69 S N -0.241 115.709 115.700 0.416 0.000 2.596 69 S HA 0.875 5.345 4.470 0.000 0.000 0.270 69 S C -1.067 173.754 174.600 0.369 0.000 1.155 69 S CA -0.854 57.559 58.200 0.355 0.000 0.827 69 S CB 1.262 64.569 63.200 0.178 0.000 1.130 69 S HN 1.836 nan 8.310 nan 0.000 0.467 70 C N 1.254 120.642 119.300 0.147 0.000 3.090 70 C HA 0.686 5.146 4.460 0.000 0.000 0.347 70 C C -2.096 172.591 174.990 -0.505 0.000 1.147 70 C CA -0.308 58.566 59.018 -0.239 0.000 1.305 70 C CB 0.958 28.283 27.740 -0.691 0.000 1.692 70 C HN 0.994 nan 8.230 nan 0.000 0.506 71 D N 2.800 122.792 120.400 -0.679 0.000 2.375 71 D HA 0.398 5.038 4.640 0.000 0.000 0.247 71 D C -1.464 174.084 176.300 -1.253 0.000 1.061 71 D CA 0.005 53.547 54.000 -0.765 0.000 0.834 71 D CB 1.610 42.087 40.800 -0.539 0.000 1.247 71 D HN 0.558 nan 8.370 nan 0.000 0.489 72 Y N 1.357 121.209 120.300 -0.745 0.000 2.331 72 Y HA 0.243 4.794 4.550 0.000 0.000 0.338 72 Y C 0.670 176.210 175.900 -0.601 0.000 0.976 72 Y CA -0.732 56.957 58.100 -0.686 0.000 1.137 72 Y CB 0.907 39.071 38.460 -0.495 0.000 1.172 72 Y HN 0.350 nan 8.280 nan 0.000 0.478 73 F N 0.949 120.905 119.950 0.009 0.000 2.419 73 F HA 0.526 5.054 4.527 0.000 0.000 0.283 73 F C 1.002 176.802 175.800 0.001 0.000 1.044 73 F CA 0.107 58.107 58.000 0.000 0.000 1.376 73 F CB 0.390 39.379 39.000 -0.017 0.000 1.131 73 F HN 0.456 nan 8.300 nan 0.000 0.585 74 A N 0.470 123.387 122.820 0.163 0.000 2.547 74 A HA 0.607 4.927 4.320 0.000 0.000 0.297 74 A C -2.737 174.871 177.584 0.039 0.000 1.056 74 A CA -1.343 50.737 52.037 0.071 0.000 0.688 74 A CB 0.583 19.626 19.000 0.073 0.000 1.282 74 A HN -0.124 nan 8.150 nan 0.000 0.400 75 P HA 0.522 nan 4.420 nan 0.000 0.276 75 P C -0.177 177.097 177.300 -0.044 0.000 1.244 75 P CA -0.121 62.907 63.100 -0.121 0.000 0.801 75 P CB 1.272 32.614 31.700 -0.598 0.000 1.006 76 V N -2.779 117.190 119.914 0.091 0.000 3.155 76 V HA 1.002 5.122 4.120 0.000 0.000 0.313 76 V C -0.961 175.248 176.094 0.192 0.000 1.162 76 V CA -1.354 61.009 62.300 0.106 0.000 1.048 76 V CB 1.358 33.227 31.823 0.077 0.000 1.092 76 V HN 0.832 nan 8.190 nan 0.000 0.447 77 A N 0.910 123.830 122.820 0.167 0.000 2.517 77 A HA 0.738 5.058 4.320 0.000 0.000 0.297 77 A C -1.049 176.622 177.584 0.144 0.000 1.050 77 A CA -0.532 51.618 52.037 0.189 0.000 0.694 77 A CB 1.298 20.433 19.000 0.225 0.000 1.277 77 A HN 1.735 nan 8.150 nan 0.000 0.400 78 F N 4.566 124.519 119.950 0.005 0.000 2.602 78 F HA 0.458 4.985 4.527 0.000 0.000 0.367 78 F C -1.404 174.401 175.800 0.009 0.000 1.126 78 F CA -0.804 57.200 58.000 0.007 0.000 1.321 78 F CB 1.025 40.018 39.000 -0.012 0.000 1.094 78 F HN 0.344 nan 8.300 nan 0.000 0.594 79 P HA 0.078 nan 4.420 nan 0.000 0.248 79 P C -0.906 176.191 177.300 -0.340 0.000 1.708 79 P CA 0.009 62.474 63.100 -1.058 0.000 1.062 79 P CB 0.157 31.109 31.700 -1.247 0.000 1.562 80 Q N 0.968 120.675 119.800 -0.156 0.000 2.474 80 Q HA 0.120 4.460 4.340 0.000 0.000 0.256 80 Q C 0.240 176.200 176.000 -0.067 0.000 1.048 80 Q CA 0.339 56.094 55.803 -0.081 0.000 0.922 80 Q CB 0.616 29.338 28.738 -0.026 0.000 1.288 80 Q HN 0.213 nan 8.270 nan 0.000 0.484 81 R N 1.773 122.239 120.500 -0.056 0.000 2.229 81 R HA 0.382 4.722 4.340 0.000 0.000 0.328 81 R C -0.400 175.866 176.300 -0.058 0.000 1.009 81 R CA -0.405 55.663 56.100 -0.054 0.000 0.864 81 R CB 0.147 30.422 30.300 -0.042 0.000 1.085 81 R HN 0.458 nan 8.270 nan 0.000 0.453 82 I N -1.974 118.535 120.570 -0.102 0.000 2.863 82 I HA 0.546 4.716 4.170 0.000 0.000 0.311 82 I C -0.538 175.527 176.117 -0.086 0.000 1.026 82 I CA -0.742 60.489 61.300 -0.115 0.000 1.077 82 I CB 1.983 39.841 38.000 -0.237 0.000 1.262 82 I HN 0.447 nan 8.210 nan 0.000 0.461 83 E N 3.657 123.866 120.200 0.014 0.000 2.292 83 E HA 0.501 4.851 4.350 0.000 0.000 0.272 83 E C -1.407 175.318 176.600 0.208 0.000 0.881 83 E CA -1.052 55.403 56.400 0.093 0.000 0.754 83 E CB 2.022 31.801 29.700 0.131 0.000 1.201 83 E HN 0.463 nan 8.360 nan 0.000 0.425 84 M N 1.821 121.515 119.600 0.156 0.000 2.157 84 M HA 0.360 4.840 4.480 0.000 0.000 0.354 84 M C 0.362 176.716 176.300 0.091 0.000 1.170 84 M CA -0.520 54.874 55.300 0.158 0.000 1.060 84 M CB 0.896 33.567 32.600 0.119 0.000 1.615 84 M HN 0.608 nan 8.290 nan 0.000 0.460 85 G N 2.824 111.633 108.800 0.014 0.000 2.400 85 G HA2 0.629 4.589 3.960 0.000 0.000 0.301 85 G HA3 0.629 4.589 3.960 0.000 0.000 0.301 85 G C -1.503 173.188 174.900 -0.348 0.000 1.154 85 G CA -0.334 44.447 45.100 -0.531 0.000 0.852 85 G HN 0.613 nan 8.290 nan 0.000 0.511 86 L N 1.191 122.268 121.223 -0.244 0.000 2.445 86 L HA 0.919 5.259 4.340 0.000 0.000 0.262 86 L C -0.262 176.611 176.870 0.004 0.000 0.974 86 L CA -0.858 53.955 54.840 -0.046 0.000 0.822 86 L CB 2.076 44.073 42.059 -0.103 0.000 1.339 86 L HN 0.939 nan 8.230 nan 0.000 0.409 87 R N 2.482 123.002 120.500 0.033 0.000 2.747 87 R HA 0.861 5.201 4.340 0.000 0.000 0.272 87 R C -2.039 174.232 176.300 -0.048 0.000 1.032 87 R CA -1.040 55.030 56.100 -0.051 0.000 0.896 87 R CB 1.622 31.863 30.300 -0.098 0.000 1.253 87 R HN 0.298 nan 8.270 nan 0.000 0.461 88 V N 1.267 121.134 119.914 -0.079 0.000 2.448 88 V HA 0.506 4.626 4.120 0.000 0.000 0.295 88 V C 0.656 176.682 176.094 -0.112 0.000 1.025 88 V CA -0.019 62.219 62.300 -0.103 0.000 0.859 88 V CB 1.313 33.076 31.823 -0.099 0.000 0.988 88 V HN 1.036 nan 8.190 nan 0.000 0.431 89 A N 5.801 128.545 122.820 -0.128 0.000 1.878 89 A HA 0.218 4.538 4.320 0.000 0.000 0.213 89 A C 0.898 178.423 177.584 -0.098 0.000 1.192 89 A CA 0.852 52.825 52.037 -0.105 0.000 0.619 89 A CB 0.167 19.109 19.000 -0.095 0.000 0.837 89 A HN 0.842 nan 8.150 nan 0.000 0.446 90 R N -2.073 118.354 120.500 -0.121 0.000 2.680 90 R HA 0.733 5.073 4.340 0.000 0.000 0.269 90 R C -2.147 174.087 176.300 -0.110 0.000 1.026 90 R CA -0.781 55.262 56.100 -0.095 0.000 0.889 90 R CB 1.008 31.263 30.300 -0.075 0.000 1.241 90 R HN 0.056 nan 8.270 nan 0.000 0.463 91 L N 0.959 122.138 121.223 -0.074 0.000 2.365 91 L HA 0.710 5.051 4.340 0.000 0.000 0.273 91 L C 0.282 177.133 176.870 -0.031 0.000 1.000 91 L CA -0.182 54.625 54.840 -0.055 0.000 0.819 91 L CB 2.357 44.389 42.059 -0.044 0.000 1.284 91 L HN 0.971 nan 8.230 nan 0.000 0.418 92 G N 0.671 109.463 108.800 -0.014 0.000 2.990 92 G HA2 0.195 4.156 3.960 0.000 0.000 0.208 92 G HA3 0.195 4.156 3.960 0.000 0.000 0.208 92 G C 0.439 175.345 174.900 0.010 0.000 1.334 92 G CA -0.312 44.786 45.100 -0.002 0.000 1.024 92 G HN 0.511 nan 8.290 nan 0.000 0.574 93 N N 0.043 118.753 118.700 0.017 0.000 2.084 93 N HA -0.098 4.642 4.740 0.000 0.000 0.190 93 N C 1.921 177.457 175.510 0.044 0.000 1.030 93 N CA 1.923 54.986 53.050 0.021 0.000 0.849 93 N CB -0.028 38.471 38.487 0.019 0.000 1.012 93 N HN 0.393 nan 8.380 nan 0.000 0.423 94 S N -1.597 114.148 115.700 0.074 0.000 2.900 94 S HA 0.239 4.709 4.470 0.000 0.000 0.253 94 S C 0.171 174.904 174.600 0.221 0.000 1.029 94 S CA -0.713 57.574 58.200 0.144 0.000 1.096 94 S CB 0.381 63.656 63.200 0.126 0.000 1.067 94 S HN 0.208 nan 8.310 nan 0.000 0.610 95 S N 0.647 116.436 115.700 0.148 0.000 2.568 95 S HA 0.849 5.319 4.470 0.000 0.000 0.293 95 S C -0.894 173.748 174.600 0.071 0.000 1.089 95 S CA -0.807 57.468 58.200 0.124 0.000 0.945 95 S CB 1.960 65.188 63.200 0.047 0.000 1.077 95 S HN 0.682 nan 8.310 nan 0.000 0.485 96 V N 1.184 121.092 119.914 -0.010 0.000 2.841 96 V HA 0.622 4.742 4.120 0.000 0.000 0.310 96 V C -1.295 174.509 176.094 -0.484 0.000 1.090 96 V CA -0.542 61.620 62.300 -0.230 0.000 0.930 96 V CB 1.847 33.519 31.823 -0.252 0.000 1.014 96 V HN 1.129 nan 8.190 nan 0.000 0.425 97 Q N 4.698 124.233 119.800 -0.441 0.000 2.314 97 Q HA 0.496 4.836 4.340 0.000 0.000 0.259 97 Q C -1.813 173.851 176.000 -0.561 0.000 0.951 97 Q CA -0.545 54.991 55.803 -0.444 0.000 0.909 97 Q CB 1.288 29.901 28.738 -0.208 0.000 1.236 97 Q HN 0.798 nan 8.270 nan 0.000 0.444 98 Y N 1.698 121.761 120.300 -0.394 0.000 2.310 98 Y HA 0.329 4.879 4.550 0.000 0.000 0.326 98 Y C 0.234 175.953 175.900 -0.301 0.000 1.151 98 Y CA -0.697 57.154 58.100 -0.414 0.000 1.195 98 Y CB 1.173 39.204 38.460 -0.716 0.000 1.210 98 Y HN 0.458 nan 8.280 nan 0.000 0.483 99 E N 3.478 123.652 120.200 -0.044 0.000 2.155 99 E HA 0.411 4.761 4.350 0.000 0.000 0.264 99 E C -1.415 175.215 176.600 0.050 0.000 0.886 99 E CA -0.533 55.860 56.400 -0.013 0.000 0.752 99 E CB 2.022 31.729 29.700 0.013 0.000 1.133 99 E HN 0.548 nan 8.360 nan 0.000 0.414 100 L N 1.334 122.465 121.223 -0.154 0.000 2.333 100 L HA 0.789 5.129 4.340 0.000 0.000 0.269 100 L C -0.296 176.401 176.870 -0.288 0.000 1.010 100 L CA -0.759 53.906 54.840 -0.292 0.000 0.818 100 L CB 1.904 43.549 42.059 -0.690 0.000 1.306 100 L HN 0.515 nan 8.230 nan 0.000 0.430 101 A N 2.204 124.777 122.820 -0.411 0.000 2.427 101 A HA 0.672 4.993 4.320 0.000 0.000 0.298 101 A C -1.461 175.955 177.584 -0.280 0.000 1.036 101 A CA -0.442 51.356 52.037 -0.399 0.000 0.701 101 A CB 1.289 19.859 19.000 -0.718 0.000 1.250 101 A HN 0.665 nan 8.150 nan 0.000 0.412 102 L N 2.271 123.376 121.223 -0.196 0.000 2.305 102 L HA 0.777 5.117 4.340 0.000 0.000 0.281 102 L C -1.495 175.093 176.870 -0.471 0.000 1.085 102 L CA -0.243 54.520 54.840 -0.128 0.000 0.813 102 L CB 0.395 42.494 42.059 0.067 0.000 1.157 102 L HN 0.644 nan 8.230 nan 0.000 0.436 103 F N 3.877 123.847 119.950 0.033 0.000 2.588 103 F HA 0.449 4.976 4.527 0.001 0.000 0.314 103 F C -0.319 175.479 175.800 -0.004 0.000 1.069 103 F CA -0.797 57.223 58.000 0.033 0.000 0.931 103 F CB 1.393 40.413 39.000 0.033 0.000 1.260 103 F HN 0.170 nan 8.300 nan 0.000 0.465 104 L N 1.626 122.959 121.223 0.185 0.000 2.455 104 L HA 0.122 4.462 4.340 0.000 0.000 0.272 104 L C 0.742 177.659 176.870 0.077 0.000 1.174 104 L CA -0.115 54.780 54.840 0.091 0.000 0.869 104 L CB 0.460 42.558 42.059 0.064 0.000 1.130 104 L HN 0.667 nan 8.230 nan 0.000 0.474 105 E N 2.547 122.761 120.200 0.024 0.000 2.820 105 E HA -0.120 4.230 4.350 0.000 0.000 0.251 105 E C 1.158 177.741 176.600 -0.029 0.000 0.944 105 E CA 0.921 57.314 56.400 -0.011 0.000 0.955 105 E CB 0.185 29.869 29.700 -0.027 0.000 0.904 105 E HN 0.843 nan 8.360 nan 0.000 0.513 106 G N 3.429 112.185 108.800 -0.073 0.000 2.245 106 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 106 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 106 G C 0.253 175.103 174.900 -0.084 0.000 0.985 106 G CA 0.440 45.480 45.100 -0.100 0.000 0.625 106 G HN 0.540 nan 8.290 nan 0.000 0.536 107 Q N -0.668 119.118 119.800 -0.025 0.000 2.249 107 Q HA 0.709 5.049 4.340 0.000 0.000 0.226 107 Q C 1.603 177.639 176.000 0.061 0.000 0.983 107 Q CA 0.392 56.209 55.803 0.025 0.000 0.930 107 Q CB 0.482 29.259 28.738 0.065 0.000 1.193 107 Q HN 0.643 nan 8.270 nan 0.000 0.508 108 R N 1.108 121.667 120.500 0.099 0.000 2.062 108 R HA 0.088 4.428 4.340 0.000 0.000 0.218 108 R C 0.670 177.137 176.300 0.279 0.000 1.161 108 R CA 1.078 57.243 56.100 0.108 0.000 0.994 108 R CB -0.552 29.784 30.300 0.060 0.000 0.888 108 R HN 0.687 nan 8.270 nan 0.000 0.442 109 E N 0.376 120.716 120.200 0.233 0.000 2.249 109 E HA 0.562 4.913 4.350 0.000 0.000 0.280 109 E C -0.770 175.918 176.600 0.147 0.000 1.016 109 E CA -0.358 56.155 56.400 0.187 0.000 0.830 109 E CB 1.783 31.519 29.700 0.059 0.000 1.081 109 E HN 0.648 nan 8.360 nan 0.000 0.395 110 A N 1.974 124.773 122.820 -0.035 0.000 2.462 110 A HA 0.009 4.329 4.320 0.000 0.000 0.243 110 A C 0.792 178.358 177.584 -0.030 0.000 1.076 110 A CA -0.396 51.399 52.037 -0.403 0.000 0.773 110 A CB 0.231 18.988 19.000 -0.404 0.000 1.010 110 A HN 0.913 nan 8.150 nan 0.000 0.493 111 C N 1.259 120.545 119.300 -0.023 0.000 2.533 111 C HA 0.519 4.979 4.460 0.000 0.000 0.272 111 C C 1.357 176.480 174.990 0.222 0.000 1.371 111 C CA 0.800 59.910 59.018 0.154 0.000 1.758 111 C CB -1.435 26.385 27.740 0.133 0.000 1.972 111 C HN 1.051 nan 8.230 nan 0.000 0.522 112 A N -0.422 122.478 122.820 0.133 0.000 2.589 112 A HA 0.792 5.112 4.320 0.000 0.000 0.296 112 A C -1.466 176.112 177.584 -0.009 0.000 1.062 112 A CA 0.267 52.238 52.037 -0.109 0.000 0.686 112 A CB 0.619 19.547 19.000 -0.120 0.000 1.282 112 A HN 0.657 nan 8.150 nan 0.000 0.404 113 A N 0.340 123.116 122.820 -0.072 0.000 2.488 113 A HA 0.948 5.268 4.320 0.000 0.000 0.298 113 A C -0.022 177.570 177.584 0.014 0.000 1.044 113 A CA 0.157 52.235 52.037 0.067 0.000 0.693 113 A CB 1.398 20.545 19.000 0.245 0.000 1.272 113 A HN 2.451 nan 8.150 nan 0.000 0.402 114 G N 0.678 109.467 108.800 -0.019 0.000 2.947 114 G HA2 0.841 4.801 3.960 0.000 0.000 0.293 114 G HA3 0.841 4.801 3.960 0.000 0.000 0.293 114 G C -0.923 173.896 174.900 -0.135 0.000 1.243 114 G CA -0.362 44.738 45.100 -0.000 0.000 0.802 114 G HN 1.304 nan 8.290 nan 0.000 0.560 115 R N -1.847 118.667 120.500 0.025 0.000 2.734 115 R HA 0.774 5.114 4.340 0.000 0.000 0.271 115 R C -1.663 174.808 176.300 0.286 0.000 1.021 115 R CA -0.923 55.199 56.100 0.037 0.000 0.893 115 R CB 1.826 32.144 30.300 0.031 0.000 1.244 115 R HN 1.279 nan 8.270 nan 0.000 0.464 116 F N -1.432 118.556 119.950 0.063 0.000 2.725 116 F HA 0.624 5.151 4.527 0.000 0.000 0.309 116 F C -2.265 173.602 175.800 0.113 0.000 1.132 116 F CA -1.058 57.015 58.000 0.121 0.000 0.957 116 F CB 1.408 40.516 39.000 0.180 0.000 1.286 116 F HN 0.249 nan 8.300 nan 0.000 0.440 117 V N 2.809 122.898 119.914 0.292 0.000 2.409 117 V HA 0.394 4.514 4.120 0.000 0.000 0.291 117 V C -0.618 175.608 176.094 0.220 0.000 1.020 117 V CA -0.446 61.894 62.300 0.067 0.000 0.848 117 V CB 1.401 33.254 31.823 0.050 0.000 0.990 117 V HN 0.931 nan 8.190 nan 0.000 0.430 118 H N 2.396 121.493 119.070 0.046 0.000 2.487 118 H HA 0.630 5.186 4.556 0.000 0.000 0.333 118 H C -0.753 174.479 175.328 -0.160 0.000 1.114 118 H CA -0.670 55.355 56.048 -0.039 0.000 1.310 118 H CB 2.032 31.701 29.762 -0.156 0.000 1.462 118 H HN 0.423 nan 8.280 nan 0.000 0.516 119 V N 5.031 124.898 119.914 -0.079 0.000 2.448 119 V HA 0.137 4.257 4.120 0.000 0.000 0.295 119 V C -0.643 175.322 176.094 -0.215 0.000 1.025 119 V CA -0.614 61.650 62.300 -0.061 0.000 0.859 119 V CB 0.983 32.809 31.823 0.004 0.000 0.988 119 V HN 0.560 nan 8.190 nan 0.000 0.431 120 F N 4.914 124.879 119.950 0.026 0.000 2.420 120 F HA 0.560 5.087 4.527 0.000 0.000 0.352 120 F C 0.413 176.213 175.800 0.001 0.000 1.108 120 F CA -0.252 57.747 58.000 -0.002 0.000 1.162 120 F CB 1.498 40.501 39.000 0.005 0.000 1.118 120 F HN 0.401 nan 8.300 nan 0.000 0.510 121 V N 0.344 120.326 119.914 0.113 0.000 2.960 121 V HA 0.507 4.627 4.120 0.000 0.000 0.315 121 V C -0.310 175.829 176.094 0.076 0.000 1.087 121 V CA -1.086 61.259 62.300 0.075 0.000 0.982 121 V CB 1.850 33.690 31.823 0.028 0.000 1.039 121 V HN 0.702 nan 8.190 nan 0.000 0.437 122 E N 1.860 122.093 120.200 0.055 0.000 2.299 122 E HA 0.133 4.484 4.350 0.000 0.000 0.272 122 E C 0.972 177.591 176.600 0.032 0.000 1.043 122 E CA -0.041 56.385 56.400 0.043 0.000 0.895 122 E CB 0.815 30.535 29.700 0.033 0.000 1.011 122 E HN 0.761 nan 8.360 nan 0.000 0.432 123 R N 3.382 123.901 120.500 0.031 0.000 2.112 123 R HA -0.310 4.030 4.340 0.000 0.000 0.242 123 R C 2.433 178.743 176.300 0.017 0.000 1.137 123 R CA 2.599 58.713 56.100 0.023 0.000 0.944 123 R CB -0.089 30.225 30.300 0.024 0.000 0.857 123 R HN 0.556 nan 8.270 nan 0.000 0.435 124 R N 0.159 120.669 120.500 0.016 0.000 2.062 124 R HA -0.096 4.244 4.340 0.000 0.000 0.231 124 R C 2.256 178.564 176.300 0.012 0.000 1.136 124 R CA 2.085 58.193 56.100 0.013 0.000 0.948 124 R CB -1.621 28.686 30.300 0.012 0.000 0.845 124 R HN 0.643 nan 8.270 nan 0.000 0.430 125 S N -1.723 113.985 115.700 0.014 0.000 2.436 125 S HA 0.074 4.544 4.470 0.000 0.000 0.228 125 S C 1.305 175.913 174.600 0.012 0.000 1.014 125 S CA 1.038 59.246 58.200 0.013 0.000 0.950 125 S CB 0.109 63.318 63.200 0.014 0.000 0.784 125 S HN 0.774 nan 8.310 nan 0.000 0.504 126 S N 0.296 116.005 115.700 0.014 0.000 3.127 126 S HA -0.146 4.324 4.470 0.000 0.000 0.281 126 S C 0.131 174.741 174.600 0.017 0.000 1.293 126 S CA 0.545 58.753 58.200 0.013 0.000 1.156 126 S CB -1.221 61.984 63.200 0.008 0.000 1.389 126 S HN 0.709 nan 8.310 nan 0.000 0.672 127 R N 1.257 121.769 120.500 0.020 0.000 2.340 127 R HA 0.297 4.638 4.340 0.000 0.000 0.300 127 R C -2.697 173.623 176.300 0.034 0.000 1.069 127 R CA -1.740 54.374 56.100 0.023 0.000 0.984 127 R CB 0.143 30.455 30.300 0.021 0.000 1.003 127 R HN 0.126 nan 8.270 nan 0.000 0.459 128 P HA -0.081 nan 4.420 nan 0.000 0.265 128 P C -0.633 176.699 177.300 0.054 0.000 1.187 128 P CA 0.265 63.397 63.100 0.053 0.000 0.766 128 P CB 0.657 32.385 31.700 0.047 0.000 0.820 129 V N 2.292 122.250 119.914 0.074 0.000 3.160 129 V HA 0.738 4.858 4.120 0.000 0.000 0.310 129 V C -0.876 175.255 176.094 0.062 0.000 1.181 129 V CA -1.155 61.181 62.300 0.059 0.000 1.047 129 V CB 2.257 34.116 31.823 0.060 0.000 1.068 129 V HN 0.601 nan 8.190 nan 0.000 0.441 130 A N 3.758 126.597 122.820 0.031 0.000 2.401 130 A HA 0.596 4.916 4.320 0.000 0.000 0.259 130 A C -0.017 177.556 177.584 -0.018 0.000 1.103 130 A CA -0.272 51.774 52.037 0.014 0.000 0.789 130 A CB -0.186 18.814 19.000 -0.000 0.000 1.035 130 A HN 0.761 nan 8.150 nan 0.000 0.491 131 I N 3.882 124.423 120.570 -0.047 0.000 2.828 131 I HA 0.008 4.178 4.170 0.000 0.000 0.292 131 I C -1.756 174.254 176.117 -0.178 0.000 1.206 131 I CA -0.780 60.403 61.300 -0.195 0.000 1.420 131 I CB 0.013 37.867 38.000 -0.244 0.000 1.368 131 I HN 0.448 nan 8.210 nan 0.000 0.556 132 P HA -0.063 nan 4.420 nan 0.000 0.267 132 P C 0.236 177.460 177.300 -0.126 0.000 1.201 132 P CA -0.121 62.900 63.100 -0.132 0.000 0.775 132 P CB 0.605 32.229 31.700 -0.127 0.000 0.854 133 Q N 1.595 121.347 119.800 -0.079 0.000 2.124 133 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 133 Q C 1.687 177.650 176.000 -0.061 0.000 0.977 133 Q CA 1.893 57.659 55.803 -0.062 0.000 0.850 133 Q CB -0.440 28.273 28.738 -0.041 0.000 0.901 133 Q HN 0.479 nan 8.270 nan 0.000 0.429 134 E N -0.623 119.540 120.200 -0.062 0.000 2.110 134 E HA -0.145 4.205 4.350 0.000 0.000 0.193 134 E C 1.886 178.450 176.600 -0.060 0.000 0.988 134 E CA 1.089 57.457 56.400 -0.053 0.000 0.804 134 E CB -0.066 29.606 29.700 -0.046 0.000 0.745 134 E HN 0.352 nan 8.360 nan 0.000 0.458 135 L N 0.394 121.561 121.223 -0.094 0.000 2.005 135 L HA -0.171 4.169 4.340 0.000 0.000 0.207 135 L C 2.553 179.384 176.870 -0.064 0.000 1.072 135 L CA 1.186 55.966 54.840 -0.100 0.000 0.744 135 L CB -0.530 41.380 42.059 -0.249 0.000 0.895 135 L HN 0.083 nan 8.230 nan 0.000 0.433 136 R N 0.245 120.688 120.500 -0.095 0.000 2.113 136 R HA -0.210 4.130 4.340 0.000 0.000 0.244 136 R C 1.923 178.214 176.300 -0.015 0.000 1.142 136 R CA 1.895 57.963 56.100 -0.053 0.000 0.953 136 R CB -0.675 29.590 30.300 -0.059 0.000 0.860 136 R HN 0.452 nan 8.270 nan 0.000 0.438 137 D N 0.482 120.872 120.400 -0.017 0.000 2.104 137 D HA -0.151 4.489 4.640 0.000 0.000 0.194 137 D C 1.904 178.221 176.300 0.027 0.000 0.994 137 D CA 1.645 55.644 54.000 -0.001 0.000 0.830 137 D CB -0.332 40.461 40.800 -0.011 0.000 0.959 137 D HN 0.277 nan 8.370 nan 0.000 0.452 138 A N 0.872 123.711 122.820 0.030 0.000 1.883 138 A HA -0.140 4.180 4.320 0.000 0.000 0.217 138 A C 2.447 180.173 177.584 0.237 0.000 1.186 138 A CA 1.096 53.184 52.037 0.084 0.000 0.624 138 A CB -0.873 18.126 19.000 -0.001 0.000 0.822 138 A HN 0.216 nan 8.150 nan 0.000 0.444 139 L N -0.760 120.568 121.223 0.176 0.000 2.201 139 L HA -0.114 4.226 4.340 0.000 0.000 0.212 139 L C 2.949 179.857 176.870 0.064 0.000 1.105 139 L CA 0.710 55.637 54.840 0.144 0.000 0.775 139 L CB -0.491 41.630 42.059 0.103 0.000 0.913 139 L HN 0.420 nan 8.230 nan 0.000 0.440 140 A N 0.350 123.200 122.820 0.049 0.000 1.972 140 A HA -0.125 4.195 4.320 0.000 0.000 0.219 140 A C 2.372 179.973 177.584 0.029 0.000 1.169 140 A CA 1.625 53.676 52.037 0.023 0.000 0.635 140 A CB -0.522 18.488 19.000 0.017 0.000 0.810 140 A HN 0.382 nan 8.150 nan 0.000 0.446 141 A N -1.055 121.803 122.820 0.063 0.000 2.238 141 A HA 0.396 4.716 4.320 0.000 0.000 0.208 141 A C 1.587 179.190 177.584 0.031 0.000 1.177 141 A CA 0.468 52.545 52.037 0.067 0.000 0.804 141 A CB -0.347 18.724 19.000 0.118 0.000 0.823 141 A HN 0.450 nan 8.150 nan 0.000 0.482 142 L N -0.783 120.430 121.223 -0.018 0.000 2.693 142 L HA 0.110 4.450 4.340 0.000 0.000 0.235 142 L C 0.238 177.068 176.870 -0.066 0.000 1.127 142 L CA -0.060 54.725 54.840 -0.092 0.000 0.914 142 L CB 0.026 41.965 42.059 -0.201 0.000 1.193 142 L HN 0.411 nan 8.230 nan 0.000 0.502 143 Q N 1.220 120.994 119.800 -0.043 0.000 2.279 143 Q HA 0.238 4.578 4.340 0.000 0.000 0.256 143 Q C 0.415 176.389 176.000 -0.042 0.000 0.937 143 Q CA -0.251 55.523 55.803 -0.048 0.000 0.933 143 Q CB 1.650 30.365 28.738 -0.039 0.000 1.189 143 Q HN 0.232 nan 8.270 nan 0.000 0.417 144 S N 0.000 115.667 115.700 -0.056 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 144 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517