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 2ikb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDKFNQFINR VLSHEGGYAN HPKDPGGETN WGITKRTAQA NGYNGSXRAX DATA SEQUENCE TREQAISIYR KAFWERYRAD QXPEAVAFQF FDACVNHGYG NAARXLQRAA DATA SEQUENCE GVPDDGVIGA VSLKAINSLP ENDLLLRFNA ERLVFYTKLG TFTSFGKGWV DATA SEQUENCE RRVAQNLIHA SA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.658 174.600 0.096 0.000 1.055 2 S CA 0.000 58.269 58.200 0.115 0.000 1.107 2 S CB 0.000 63.248 63.200 0.080 0.000 0.593 3 D N 2.073 122.517 120.400 0.073 0.000 2.097 3 D HA -0.008 4.631 4.640 -0.000 0.000 0.195 3 D C 1.745 178.067 176.300 0.038 0.000 0.989 3 D CA 1.209 55.235 54.000 0.043 0.000 0.827 3 D CB -0.131 40.695 40.800 0.044 0.000 0.966 3 D HN 0.509 nan 8.370 nan 0.000 0.456 4 K N -0.287 120.173 120.400 0.100 0.000 2.057 4 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 4 K C 2.077 178.659 176.600 -0.030 0.000 1.049 4 K CA 0.673 57.043 56.287 0.138 0.000 0.931 4 K CB -0.280 32.405 32.500 0.309 0.000 0.714 4 K HN 0.090 nan 8.250 nan 0.000 0.440 5 F N 2.555 122.291 119.950 -0.356 0.000 2.102 5 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 5 F C 1.478 177.015 175.800 -0.438 0.000 1.105 5 F CA 1.631 59.070 58.000 -0.936 0.000 1.239 5 F CB -0.483 37.934 39.000 -0.972 0.000 0.991 5 F HN 0.042 nan 8.300 nan 0.000 0.474 6 N N -0.243 118.223 118.700 -0.390 0.000 2.166 6 N HA -0.251 4.489 4.740 -0.000 0.000 0.186 6 N C 1.929 177.237 175.510 -0.337 0.000 1.019 6 N CA 1.089 53.899 53.050 -0.400 0.000 0.856 6 N CB -0.346 38.057 38.487 -0.140 0.000 0.993 6 N HN 0.501 nan 8.380 nan 0.000 0.426 7 Q N 0.498 120.177 119.800 -0.202 0.000 2.061 7 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 7 Q C 1.893 177.791 176.000 -0.170 0.000 0.984 7 Q CA 1.411 57.137 55.803 -0.128 0.000 0.846 7 Q CB -0.170 28.553 28.738 -0.026 0.000 0.902 7 Q HN 0.403 nan 8.270 nan 0.000 0.421 8 F N 0.637 120.368 119.950 -0.365 0.000 2.075 8 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 8 F C 1.967 177.454 175.800 -0.522 0.000 1.113 8 F CA 1.352 59.140 58.000 -0.353 0.000 1.218 8 F CB -0.477 38.296 39.000 -0.377 0.000 0.984 8 F HN 0.195 nan 8.300 nan 0.000 0.472 9 I N 1.312 121.399 120.570 -0.805 0.000 2.361 9 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 9 I C 1.685 177.368 176.117 -0.723 0.000 1.133 9 I CA 1.669 62.398 61.300 -0.952 0.000 1.413 9 I CB -1.037 36.354 38.000 -1.015 0.000 1.073 9 I HN 0.215 nan 8.210 nan 0.000 0.424 10 N N -0.525 117.867 118.700 -0.513 0.000 2.494 10 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 10 N C 1.674 177.020 175.510 -0.273 0.000 1.076 10 N CA 0.303 53.157 53.050 -0.328 0.000 0.908 10 N CB 0.014 38.391 38.487 -0.184 0.000 0.967 10 N HN 0.279 nan 8.380 nan 0.000 0.449 11 R N -0.099 120.187 120.500 -0.358 0.000 2.127 11 R HA 0.025 4.365 4.340 -0.000 0.000 0.217 11 R C 1.649 177.754 176.300 -0.325 0.000 1.074 11 R CA 1.016 56.960 56.100 -0.259 0.000 0.991 11 R CB 0.170 30.361 30.300 -0.182 0.000 0.895 11 R HN 0.233 nan 8.270 nan 0.000 0.450 12 V N -2.225 117.299 119.914 -0.650 0.000 3.621 12 V HA 0.230 4.350 4.120 -0.000 0.000 0.263 12 V C 0.299 176.080 176.094 -0.522 0.000 1.272 12 V CA -0.166 61.687 62.300 -0.745 0.000 1.080 12 V CB 0.205 31.151 31.823 -1.462 0.000 0.816 12 V HN -0.025 nan 8.190 nan 0.000 0.451 13 L N 1.706 122.628 121.223 -0.503 0.000 2.280 13 L HA 0.681 5.021 4.340 -0.000 0.000 0.287 13 L C 0.322 177.043 176.870 -0.248 0.000 1.023 13 L CA -0.093 54.562 54.840 -0.308 0.000 0.819 13 L CB 1.370 43.220 42.059 -0.348 0.000 1.212 13 L HN 0.226 nan 8.230 nan 0.000 0.420 14 S N 2.671 118.321 115.700 -0.083 0.000 2.566 14 S HA 0.007 4.477 4.470 -0.000 0.000 0.280 14 S C 0.890 175.478 174.600 -0.021 0.000 1.343 14 S CA 0.282 58.471 58.200 -0.018 0.000 1.036 14 S CB 0.290 63.530 63.200 0.067 0.000 0.866 14 S HN 0.796 nan 8.310 nan 0.000 0.526 15 H N 0.510 119.686 119.070 0.177 0.000 2.539 15 H HA 0.344 4.900 4.556 -0.000 0.000 0.267 15 H C 0.323 175.866 175.328 0.358 0.000 0.982 15 H CA 0.192 56.393 56.048 0.255 0.000 1.146 15 H CB 0.276 30.106 29.762 0.114 0.000 1.382 15 H HN 0.395 nan 8.280 nan 0.000 0.577 16 E N 0.246 120.612 120.200 0.276 0.000 2.171 16 E HA 0.179 4.529 4.350 -0.000 0.000 0.271 16 E C 0.884 177.343 176.600 -0.234 0.000 0.916 16 E CA -0.506 55.924 56.400 0.051 0.000 0.774 16 E CB 1.702 31.418 29.700 0.026 0.000 1.128 16 E HN 0.425 nan 8.360 nan 0.000 0.403 17 G N 2.311 110.617 108.800 -0.824 0.000 2.534 17 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 17 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 17 G C 0.951 175.518 174.900 -0.556 0.000 1.128 17 G CA 0.376 44.669 45.100 -1.346 0.000 0.784 17 G HN 0.788 nan 8.290 nan 0.000 0.542 18 G N -0.528 108.099 108.800 -0.289 0.000 2.393 18 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.299 18 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.299 18 G C 0.165 174.987 174.900 -0.131 0.000 0.990 18 G CA 0.265 45.276 45.100 -0.149 0.000 1.118 18 G HN 0.699 nan 8.290 nan 0.000 0.513 19 Y N 0.218 120.370 120.300 -0.246 0.000 2.702 19 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 19 Y C 0.424 176.250 175.900 -0.123 0.000 1.235 19 Y CA 0.292 58.276 58.100 -0.194 0.000 1.492 19 Y CB 0.545 38.901 38.460 -0.174 0.000 1.308 19 Y HN 1.007 nan 8.280 nan 0.000 0.589 20 A N 5.158 127.462 122.820 -0.861 0.000 2.520 20 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 20 A C -1.605 175.525 177.584 -0.757 0.000 1.051 20 A CA -0.780 50.872 52.037 -0.643 0.000 0.690 20 A CB 1.423 20.222 19.000 -0.335 0.000 1.281 20 A HN 0.732 nan 8.150 nan 0.000 0.402 21 N N 0.491 118.902 118.700 -0.481 0.000 2.697 21 N HA 0.274 5.014 4.740 -0.000 0.000 0.271 21 N C -1.788 173.657 175.510 -0.109 0.000 1.149 21 N CA -0.237 52.640 53.050 -0.287 0.000 0.939 21 N CB 1.038 39.367 38.487 -0.263 0.000 1.534 21 N HN 0.842 nan 8.380 nan 0.000 0.556 22 H N 3.467 122.467 119.070 -0.116 0.000 2.459 22 H HA 0.480 5.036 4.556 -0.000 0.000 0.332 22 H C -1.609 173.694 175.328 -0.041 0.000 1.094 22 H CA -1.782 54.224 56.048 -0.070 0.000 1.224 22 H CB 1.677 31.399 29.762 -0.067 0.000 1.449 22 H HN 0.375 nan 8.280 nan 0.000 0.484 23 P HA -0.165 nan 4.420 nan 0.000 0.218 23 P C 0.616 177.971 177.300 0.092 0.000 1.148 23 P CA 1.108 64.169 63.100 -0.065 0.000 0.822 23 P CB 0.329 31.943 31.700 -0.144 0.000 0.784 24 K N -0.825 119.765 120.400 0.317 0.000 2.487 24 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 24 K C 0.191 176.863 176.600 0.120 0.000 1.027 24 K CA 0.480 56.894 56.287 0.212 0.000 1.054 24 K CB -0.334 32.291 32.500 0.209 0.000 0.824 24 K HN 0.137 nan 8.250 nan 0.000 0.510 25 D N 0.417 120.891 120.400 0.123 0.000 2.772 25 D HA 0.147 4.787 4.640 -0.000 0.000 0.326 25 D C -1.804 174.516 176.300 0.034 0.000 1.207 25 D CA -1.869 52.156 54.000 0.042 0.000 0.777 25 D CB 0.935 41.733 40.800 -0.004 0.000 1.169 25 D HN -0.155 nan 8.370 nan 0.000 0.506 26 P HA -0.073 nan 4.420 nan 0.000 0.218 26 P C 1.453 178.765 177.300 0.021 0.000 1.148 26 P CA 0.876 63.993 63.100 0.028 0.000 0.822 26 P CB 0.249 31.966 31.700 0.028 0.000 0.784 27 G N -0.324 108.484 108.800 0.014 0.000 2.534 27 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 27 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 27 G C 1.583 176.480 174.900 -0.005 0.000 1.128 27 G CA 0.638 45.742 45.100 0.007 0.000 0.784 27 G HN 0.428 nan 8.290 nan 0.000 0.542 28 G N -0.201 108.591 108.800 -0.012 0.000 3.042 28 G HA2 0.149 4.109 3.960 -0.000 0.000 0.212 28 G HA3 0.149 4.109 3.960 -0.000 0.000 0.212 28 G C 0.445 175.312 174.900 -0.055 0.000 1.166 28 G CA -0.247 44.833 45.100 -0.034 0.000 0.767 28 G HN 0.485 nan 8.290 nan 0.000 0.546 29 E N 1.258 121.436 120.200 -0.038 0.000 2.480 29 E HA 0.166 4.516 4.350 -0.000 0.000 0.258 29 E C -0.695 175.866 176.600 -0.065 0.000 0.984 29 E CA 0.325 56.684 56.400 -0.067 0.000 0.930 29 E CB 0.300 30.008 29.700 0.014 0.000 0.936 29 E HN 0.038 nan 8.360 nan 0.000 0.466 30 T N 4.924 119.384 114.554 -0.156 0.000 2.848 30 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 30 T C -0.885 173.783 174.700 -0.053 0.000 0.995 30 T CA -0.863 61.177 62.100 -0.099 0.000 0.970 30 T CB 1.238 70.028 68.868 -0.129 0.000 0.976 30 T HN 0.384 nan 8.240 nan 0.000 0.441 31 N N 0.649 119.365 118.700 0.026 0.000 2.260 31 N HA 0.337 5.077 4.740 -0.000 0.000 0.293 31 N C -1.098 174.430 175.510 0.031 0.000 1.058 31 N CA -0.890 52.140 53.050 -0.034 0.000 0.824 31 N CB 1.071 39.572 38.487 0.025 0.000 1.551 31 N HN 0.900 nan 8.380 nan 0.000 0.475 32 W N 2.088 123.422 121.300 0.057 0.000 4.141 32 W HA -0.187 4.473 4.660 0.000 0.000 0.336 32 W C 1.324 177.933 176.519 0.150 0.000 1.258 32 W CA 0.486 57.880 57.345 0.081 0.000 0.747 32 W CB -1.641 27.857 29.460 0.063 0.000 2.338 32 W HN 0.937 nan 8.180 nan 0.000 1.410 33 G N -0.594 108.323 108.800 0.195 0.000 2.168 33 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 33 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 33 G C 0.044 175.026 174.900 0.137 0.000 0.977 33 G CA 0.177 45.375 45.100 0.163 0.000 0.659 33 G HN 0.479 nan 8.290 nan 0.000 0.533 34 I N 2.269 122.885 120.570 0.077 0.000 2.339 34 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 34 I C 1.139 177.230 176.117 -0.043 0.000 0.994 34 I CA -0.301 60.971 61.300 -0.046 0.000 1.191 34 I CB 1.499 39.398 38.000 -0.169 0.000 1.343 34 I HN 0.242 nan 8.210 nan 0.000 0.458 35 T N 1.563 116.083 114.554 -0.057 0.000 2.868 35 T HA 0.154 4.504 4.350 -0.000 0.000 0.292 35 T C 1.032 175.709 174.700 -0.037 0.000 1.028 35 T CA -0.609 61.463 62.100 -0.047 0.000 1.059 35 T CB 1.657 70.497 68.868 -0.047 0.000 0.991 35 T HN 0.699 nan 8.240 nan 0.000 0.531 36 K N 0.942 121.341 120.400 -0.002 0.000 2.074 36 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 36 K C 2.495 179.101 176.600 0.010 0.000 1.048 36 K CA 1.321 57.627 56.287 0.032 0.000 0.926 36 K CB -0.107 32.423 32.500 0.050 0.000 0.713 36 K HN 0.614 nan 8.250 nan 0.000 0.444 37 R N -0.341 120.150 120.500 -0.014 0.000 2.091 37 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 37 R C 2.356 178.617 176.300 -0.065 0.000 1.136 37 R CA 2.036 58.119 56.100 -0.028 0.000 0.959 37 R CB -0.557 29.725 30.300 -0.030 0.000 0.856 37 R HN 0.274 nan 8.270 nan 0.000 0.437 38 T N 0.892 115.377 114.554 -0.115 0.000 2.708 38 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 38 T C 1.972 176.592 174.700 -0.133 0.000 1.037 38 T CA 1.431 63.410 62.100 -0.202 0.000 1.146 38 T CB -0.302 68.361 68.868 -0.341 0.000 0.865 38 T HN 0.400 nan 8.240 nan 0.000 0.435 39 A N 1.503 124.281 122.820 -0.070 0.000 1.883 39 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 39 A C 2.291 179.920 177.584 0.075 0.000 1.186 39 A CA 1.680 53.724 52.037 0.013 0.000 0.624 39 A CB -0.716 18.343 19.000 0.099 0.000 0.822 39 A HN 0.554 nan 8.150 nan 0.000 0.444 40 Q N -0.994 118.836 119.800 0.050 0.000 2.167 40 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 40 Q C 2.229 178.231 176.000 0.004 0.000 0.970 40 Q CA 1.018 56.841 55.803 0.033 0.000 0.855 40 Q CB -0.310 28.442 28.738 0.022 0.000 0.911 40 Q HN 0.690 nan 8.270 nan 0.000 0.438 41 A N 0.983 123.789 122.820 -0.023 0.000 2.168 41 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 41 A C 1.143 178.709 177.584 -0.031 0.000 1.152 41 A CA 0.792 52.808 52.037 -0.035 0.000 0.716 41 A CB 0.098 19.059 19.000 -0.064 0.000 0.794 41 A HN 0.252 nan 8.150 nan 0.000 0.465 42 N N -1.238 117.451 118.700 -0.019 0.000 2.365 42 N HA 0.238 4.978 4.740 -0.000 0.000 0.257 42 N C 0.763 176.291 175.510 0.031 0.000 1.287 42 N CA 0.686 53.731 53.050 -0.007 0.000 0.882 42 N CB 0.996 39.465 38.487 -0.031 0.000 1.250 42 N HN 0.497 nan 8.380 nan 0.000 0.507 43 G N 1.105 109.926 108.800 0.034 0.000 2.159 43 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 43 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 43 G C -0.264 174.675 174.900 0.064 0.000 0.977 43 G CA 0.040 45.161 45.100 0.036 0.000 0.652 43 G HN 0.501 nan 8.290 nan 0.000 0.531 44 Y N 1.788 122.075 120.300 -0.023 0.000 2.504 44 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 44 Y C 0.767 176.662 175.900 -0.009 0.000 0.974 44 Y CA -0.891 57.201 58.100 -0.014 0.000 1.232 44 Y CB 0.550 39.002 38.460 -0.014 0.000 1.108 44 Y HN 0.056 nan 8.280 nan 0.000 0.509 45 N N 3.402 121.901 118.700 -0.335 0.000 2.205 45 N HA 0.114 4.854 4.740 -0.000 0.000 0.201 45 N C 0.704 176.047 175.510 -0.278 0.000 1.128 45 N CA 0.288 53.219 53.050 -0.198 0.000 0.867 45 N CB 0.920 39.338 38.487 -0.115 0.000 0.996 45 N HN 0.821 nan 8.380 nan 0.000 0.503 46 G N 0.431 108.847 108.800 -0.641 0.000 2.516 46 G HA2 0.157 4.117 3.960 -0.000 0.000 0.276 46 G HA3 0.157 4.117 3.960 -0.000 0.000 0.276 46 G C 0.364 175.225 174.900 -0.065 0.000 1.390 46 G CA -0.212 44.633 45.100 -0.425 0.000 1.050 46 G HN 0.141 nan 8.290 nan 0.000 0.519 53 R N 0.349 120.305 120.500 -0.907 0.000 2.105 53 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 53 R C 1.643 177.566 176.300 -0.628 0.000 1.135 53 R CA 2.259 57.504 56.100 -1.425 0.000 0.967 53 R CB -0.308 29.228 30.300 -1.274 0.000 0.861 53 R HN 0.743 nan 8.270 nan 0.000 0.442 54 E N 0.411 120.400 120.200 -0.352 0.000 2.051 54 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 54 E C 2.031 178.553 176.600 -0.130 0.000 0.991 54 E CA 1.512 57.808 56.400 -0.174 0.000 0.799 54 E CB -0.124 29.518 29.700 -0.097 0.000 0.748 54 E HN 0.441 nan 8.360 nan 0.000 0.449 55 Q N -0.075 119.637 119.800 -0.145 0.000 2.084 55 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 55 Q C 2.216 178.127 176.000 -0.150 0.000 0.978 55 Q CA 1.428 57.172 55.803 -0.098 0.000 0.844 55 Q CB -0.255 28.449 28.738 -0.057 0.000 0.898 55 Q HN 0.322 nan 8.270 nan 0.000 0.426 56 A N 0.965 123.634 122.820 -0.251 0.000 1.883 56 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 56 A C 2.040 179.633 177.584 0.015 0.000 1.186 56 A CA 1.280 53.205 52.037 -0.187 0.000 0.624 56 A CB -0.689 18.192 19.000 -0.200 0.000 0.822 56 A HN 0.323 nan 8.150 nan 0.000 0.444 57 I N -0.299 120.301 120.570 0.050 0.000 2.226 57 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 57 I C 2.662 178.954 176.117 0.291 0.000 1.100 57 I CA 1.413 62.865 61.300 0.254 0.000 1.374 57 I CB -0.295 37.770 38.000 0.110 0.000 1.057 57 I HN 0.232 nan 8.210 nan 0.000 0.413 58 S N 0.785 116.558 115.700 0.122 0.000 2.383 58 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 58 S C 1.976 176.618 174.600 0.069 0.000 1.030 58 S CA 1.323 59.570 58.200 0.078 0.000 1.002 58 S CB -0.272 62.950 63.200 0.038 0.000 0.829 58 S HN 0.344 nan 8.310 nan 0.000 0.467 59 I N -0.231 120.357 120.570 0.030 0.000 2.286 59 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 59 I C 1.935 178.101 176.117 0.081 0.000 1.104 59 I CA 1.175 62.466 61.300 -0.016 0.000 1.397 59 I CB -0.356 37.549 38.000 -0.158 0.000 1.072 59 I HN 0.248 nan 8.210 nan 0.000 0.417 60 Y N 0.682 121.132 120.300 0.251 0.000 2.224 60 Y HA -0.214 4.336 4.550 -0.000 0.000 0.289 60 Y C 2.710 178.871 175.900 0.435 0.000 1.146 60 Y CA 1.260 59.625 58.100 0.442 0.000 1.182 60 Y CB -0.592 38.196 38.460 0.545 0.000 0.983 60 Y HN 0.052 nan 8.280 nan 0.000 0.524 61 R N 0.653 121.346 120.500 0.321 0.000 2.081 61 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 61 R C 2.346 178.669 176.300 0.037 0.000 1.131 61 R CA 1.900 57.877 56.100 -0.206 0.000 0.960 61 R CB -0.127 29.827 30.300 -0.576 0.000 0.856 61 R HN 0.291 nan 8.270 nan 0.000 0.436 62 K N -0.645 119.804 120.400 0.081 0.000 2.067 62 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 62 K C 1.813 178.471 176.600 0.097 0.000 1.048 62 K CA 1.133 57.455 56.287 0.059 0.000 0.954 62 K CB -0.050 32.467 32.500 0.028 0.000 0.737 62 K HN 0.194 nan 8.250 nan 0.000 0.444 63 A N -0.140 122.793 122.820 0.188 0.000 2.016 63 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 63 A C 1.663 179.517 177.584 0.450 0.000 1.162 63 A CA 0.771 52.944 52.037 0.227 0.000 0.662 63 A CB -0.280 18.827 19.000 0.180 0.000 0.812 63 A HN 0.507 nan 8.150 nan 0.000 0.450 64 F N -2.562 117.644 119.950 0.425 0.000 2.522 64 F HA 0.194 4.721 4.527 -0.000 0.000 0.275 64 F C 1.945 178.003 175.800 0.429 0.000 0.890 64 F CA 0.287 58.589 58.000 0.503 0.000 1.157 64 F CB -0.426 38.941 39.000 0.611 0.000 1.117 64 F HN 0.339 nan 8.300 nan 0.000 0.787 65 W N 1.954 123.390 121.300 0.227 0.000 2.378 65 W HA -0.123 4.537 4.660 -0.000 0.000 0.313 65 W C 1.842 178.297 176.519 -0.107 0.000 1.197 65 W CA 2.307 59.657 57.345 0.009 0.000 1.304 65 W CB -0.222 29.292 29.460 0.091 0.000 1.148 65 W HN 0.179 nan 8.180 nan 0.000 0.494 66 E N -0.142 120.117 120.200 0.099 0.000 2.046 66 E HA -0.224 4.126 4.350 -0.000 0.000 0.190 66 E C 2.241 178.766 176.600 -0.124 0.000 0.982 66 E CA 1.034 57.413 56.400 -0.034 0.000 0.800 66 E CB -0.480 29.220 29.700 0.000 0.000 0.756 66 E HN 0.145 nan 8.360 nan 0.000 0.449 67 R N 0.216 120.619 120.500 -0.160 0.000 2.096 67 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 67 R C 1.004 177.059 176.300 -0.408 0.000 1.139 67 R CA 1.555 57.454 56.100 -0.336 0.000 0.952 67 R CB -0.066 29.923 30.300 -0.519 0.000 0.854 67 R HN 0.213 nan 8.270 nan 0.000 0.436 68 Y N 0.237 120.466 120.300 -0.118 0.000 2.555 68 Y HA 0.339 4.889 4.550 -0.000 0.000 0.259 68 Y C -0.024 175.712 175.900 -0.272 0.000 1.179 68 Y CA -0.564 57.446 58.100 -0.151 0.000 1.230 68 Y CB 0.542 38.968 38.460 -0.056 0.000 1.146 68 Y HN -0.043 nan 8.280 nan 0.000 0.526 69 R N 0.024 120.395 120.500 -0.214 0.000 3.322 69 R HA -0.227 4.113 4.340 -0.000 0.000 0.253 69 R C 1.117 177.114 176.300 -0.505 0.000 0.987 69 R CA 0.642 56.542 56.100 -0.333 0.000 0.666 69 R CB -1.861 28.312 30.300 -0.212 0.000 1.072 69 R HN 0.489 nan 8.270 nan 0.000 0.447 70 A N 0.794 123.155 122.820 -0.765 0.000 2.121 70 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 70 A C 1.825 178.717 177.584 -1.153 0.000 1.154 70 A CA 1.337 52.859 52.037 -0.857 0.000 0.679 70 A CB -0.150 18.338 19.000 -0.853 0.000 0.795 70 A HN 0.585 nan 8.150 nan 0.000 0.458 71 D N -0.199 119.335 120.400 -1.443 0.000 2.264 71 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 71 D C 0.901 176.984 176.300 -0.361 0.000 0.966 71 D CA 0.635 54.132 54.000 -0.839 0.000 0.864 71 D CB -0.220 40.338 40.800 -0.403 0.000 0.933 71 D HN 0.607 nan 8.370 nan 0.000 0.499 75 E N 0.374 120.628 120.200 0.089 0.000 2.058 75 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 75 E C 1.597 178.330 176.600 0.221 0.000 0.997 75 E CA 1.649 58.153 56.400 0.172 0.000 0.801 75 E CB -0.194 29.593 29.700 0.146 0.000 0.746 75 E HN 0.529 nan 8.360 nan 0.000 0.450 76 A N 0.987 123.889 122.820 0.136 0.000 1.972 76 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 76 A C 2.498 180.221 177.584 0.233 0.000 1.169 76 A CA 1.062 53.191 52.037 0.153 0.000 0.635 76 A CB -0.523 18.520 19.000 0.070 0.000 0.810 76 A HN 0.100 nan 8.150 nan 0.000 0.446 77 V N -0.105 119.894 119.914 0.141 0.000 2.270 77 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 77 V C 3.080 179.289 176.094 0.191 0.000 1.043 77 V CA 1.911 64.254 62.300 0.072 0.000 1.014 77 V CB -1.398 30.389 31.823 -0.060 0.000 0.645 77 V HN 0.605 nan 8.190 nan 0.000 0.447 78 A N -0.311 122.653 122.820 0.240 0.000 1.903 78 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 78 A C 2.151 180.140 177.584 0.675 0.000 1.191 78 A CA 2.451 54.738 52.037 0.417 0.000 0.638 78 A CB -0.880 18.245 19.000 0.209 0.000 0.823 78 A HN 0.549 nan 8.150 nan 0.000 0.451 79 F N 0.424 120.666 119.950 0.487 0.000 2.095 79 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 79 F C 2.605 178.611 175.800 0.344 0.000 1.104 79 F CA 2.405 60.659 58.000 0.423 0.000 1.232 79 F CB -0.244 38.910 39.000 0.256 0.000 0.987 79 F HN 0.311 nan 8.300 nan 0.000 0.475 80 Q N -1.142 118.987 119.800 0.549 0.000 2.172 80 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 80 Q C 2.107 178.391 176.000 0.473 0.000 0.964 80 Q CA 1.348 57.430 55.803 0.465 0.000 0.855 80 Q CB -0.398 28.646 28.738 0.510 0.000 0.918 80 Q HN 0.531 nan 8.270 nan 0.000 0.444 81 F N 0.534 120.616 119.950 0.220 0.000 2.206 81 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 81 F C 1.757 177.699 175.800 0.238 0.000 1.090 81 F CA 0.662 58.757 58.000 0.159 0.000 1.323 81 F CB -0.450 38.530 39.000 -0.034 0.000 1.028 81 F HN -0.001 nan 8.300 nan 0.000 0.492 82 F N 1.390 121.311 119.950 -0.048 0.000 2.069 82 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 82 F C 2.371 177.877 175.800 -0.490 0.000 1.113 82 F CA 2.391 60.033 58.000 -0.597 0.000 1.214 82 F CB -0.874 37.785 39.000 -0.567 0.000 0.978 82 F HN 0.097 nan 8.300 nan 0.000 0.474 83 D N -0.004 120.278 120.400 -0.197 0.000 2.123 83 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 83 D C 2.205 178.258 176.300 -0.411 0.000 0.992 83 D CA 1.559 55.388 54.000 -0.285 0.000 0.833 83 D CB -0.352 40.355 40.800 -0.155 0.000 0.954 83 D HN 0.345 nan 8.370 nan 0.000 0.455 84 A N -0.517 122.152 122.820 -0.251 0.000 1.933 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 84 A C 2.572 179.883 177.584 -0.455 0.000 1.175 84 A CA 1.475 53.314 52.037 -0.331 0.000 0.628 84 A CB -1.005 18.100 19.000 0.176 0.000 0.814 84 A HN 0.498 nan 8.150 nan 0.000 0.444 85 C N -1.450 117.536 119.300 -0.523 0.000 2.446 85 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 85 C C 2.760 177.455 174.990 -0.491 0.000 1.275 85 C CA 1.091 59.721 59.018 -0.648 0.000 1.727 85 C CB -1.122 25.903 27.740 -1.191 0.000 2.010 85 C HN 0.462 nan 8.230 nan 0.000 0.486 86 V N 1.230 120.781 119.914 -0.605 0.000 2.427 86 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 86 V C 1.853 177.776 176.094 -0.284 0.000 1.051 86 V CA 2.216 64.290 62.300 -0.378 0.000 1.048 86 V CB -0.736 30.788 31.823 -0.499 0.000 0.666 86 V HN 0.610 nan 8.190 nan 0.000 0.456 87 N N -1.121 117.293 118.700 -0.477 0.000 2.368 87 N HA -0.023 4.717 4.740 -0.000 0.000 0.178 87 N C 1.641 176.858 175.510 -0.487 0.000 1.021 87 N CA 0.836 53.583 53.050 -0.505 0.000 0.875 87 N CB -0.017 37.958 38.487 -0.852 0.000 1.020 87 N HN 0.610 nan 8.380 nan 0.000 0.433 88 H N -0.953 117.852 119.070 -0.441 0.000 2.654 88 H HA 0.387 4.943 4.556 -0.000 0.000 0.264 88 H C 0.290 175.463 175.328 -0.258 0.000 0.954 88 H CA -0.029 55.658 56.048 -0.603 0.000 1.199 88 H CB 1.005 30.077 29.762 -1.149 0.000 1.446 88 H HN 0.183 nan 8.280 nan 0.000 0.516 89 G N -0.246 108.536 108.800 -0.030 0.000 2.885 89 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.685 89 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.685 89 G C -0.629 174.384 174.900 0.188 0.000 1.216 89 G CA -0.744 44.430 45.100 0.123 0.000 0.790 89 G HN 0.064 nan 8.290 nan 0.000 0.631 90 Y N 1.598 121.924 120.300 0.043 0.000 2.114 90 Y HA -0.008 4.542 4.550 -0.000 0.000 0.284 90 Y C 3.039 179.044 175.900 0.176 0.000 1.143 90 Y CA 2.790 60.966 58.100 0.127 0.000 1.135 90 Y CB -0.722 37.883 38.460 0.243 0.000 0.980 90 Y HN 0.793 nan 8.280 nan 0.000 0.499 91 G N -0.187 108.816 108.800 0.339 0.000 2.418 91 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 91 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 91 G C 1.654 176.669 174.900 0.192 0.000 1.158 91 G CA 1.112 46.366 45.100 0.257 0.000 0.771 91 G HN 0.300 nan 8.290 nan 0.000 0.545 92 N N 1.352 120.152 118.700 0.165 0.000 2.084 92 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 92 N C 2.526 178.107 175.510 0.119 0.000 1.030 92 N CA 1.463 54.591 53.050 0.129 0.000 0.849 92 N CB -0.644 37.906 38.487 0.105 0.000 1.012 92 N HN 0.303 nan 8.380 nan 0.000 0.423 93 A N 0.988 123.885 122.820 0.129 0.000 1.902 93 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 93 A C 2.377 180.188 177.584 0.378 0.000 1.181 93 A CA 1.913 54.100 52.037 0.250 0.000 0.623 93 A CB -0.856 18.261 19.000 0.196 0.000 0.818 93 A HN 0.323 nan 8.150 nan 0.000 0.443 94 A N -0.066 122.920 122.820 0.276 0.000 1.883 94 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 94 A C 1.721 179.329 177.584 0.040 0.000 1.186 94 A CA 1.184 53.267 52.037 0.077 0.000 0.624 94 A CB -0.357 18.644 19.000 0.001 0.000 0.822 94 A HN 0.586 nan 8.150 nan 0.000 0.444 98 Q N -0.001 119.755 119.800 -0.073 0.000 2.079 98 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 98 Q C 1.889 177.883 176.000 -0.010 0.000 0.974 98 Q CA 2.058 57.827 55.803 -0.056 0.000 0.840 98 Q CB -0.037 28.680 28.738 -0.036 0.000 0.898 98 Q HN 0.426 nan 8.270 nan 0.000 0.430 99 R N 0.307 120.823 120.500 0.026 0.000 2.091 99 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 99 R C 2.289 178.613 176.300 0.039 0.000 1.136 99 R CA 1.231 57.352 56.100 0.035 0.000 0.959 99 R CB -0.412 29.918 30.300 0.049 0.000 0.856 99 R HN 0.212 nan 8.270 nan 0.000 0.437 100 A N 0.972 123.832 122.820 0.067 0.000 1.972 100 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 100 A C 2.141 179.739 177.584 0.024 0.000 1.169 100 A CA 1.715 53.796 52.037 0.074 0.000 0.635 100 A CB -0.354 18.745 19.000 0.165 0.000 0.810 100 A HN 0.405 nan 8.150 nan 0.000 0.446 101 A N -1.820 120.992 122.820 -0.013 0.000 2.251 101 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 101 A C 1.677 179.246 177.584 -0.025 0.000 1.187 101 A CA 1.077 53.091 52.037 -0.038 0.000 0.823 101 A CB -0.898 18.052 19.000 -0.082 0.000 0.846 101 A HN 1.882 nan 8.150 nan 0.000 0.486 102 G N -0.673 108.121 108.800 -0.009 0.000 2.176 102 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.252 102 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.252 102 G C 0.223 175.117 174.900 -0.010 0.000 1.024 102 G CA 0.642 45.739 45.100 -0.005 0.000 0.755 102 G HN 1.790 nan 8.290 nan 0.000 0.507 103 V N -3.510 116.396 119.914 -0.015 0.000 2.864 103 V HA 0.910 5.030 4.120 -0.000 0.000 0.314 103 V C -2.122 173.968 176.094 -0.006 0.000 1.073 103 V CA -3.094 59.196 62.300 -0.015 0.000 0.956 103 V CB 1.987 33.793 31.823 -0.028 0.000 1.023 103 V HN 0.020 nan 8.190 nan 0.000 0.435 104 P HA 0.124 nan 4.420 nan 0.000 0.262 104 P C -0.660 176.647 177.300 0.012 0.000 1.182 104 P CA 0.388 63.492 63.100 0.007 0.000 0.761 104 P CB 0.161 31.866 31.700 0.007 0.000 0.795 105 D N 1.733 122.146 120.400 0.021 0.000 2.845 105 D HA -0.027 4.612 4.640 -0.000 0.000 0.235 105 D C 0.176 176.502 176.300 0.043 0.000 1.158 105 D CA -0.339 53.680 54.000 0.032 0.000 0.990 105 D CB -0.594 40.229 40.800 0.038 0.000 1.094 105 D HN 0.265 nan 8.370 nan 0.000 0.486 106 D N -0.503 119.922 120.400 0.042 0.000 2.340 106 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 106 D C 1.695 178.041 176.300 0.076 0.000 1.039 106 D CA 0.384 54.414 54.000 0.051 0.000 0.866 106 D CB -0.203 40.620 40.800 0.039 0.000 0.913 106 D HN 0.401 nan 8.370 nan 0.000 0.523 107 G N -0.596 108.259 108.800 0.091 0.000 2.199 107 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 107 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 107 G C 0.091 175.113 174.900 0.204 0.000 0.982 107 G CA 0.272 45.462 45.100 0.151 0.000 0.632 107 G HN 0.409 nan 8.290 nan 0.000 0.529 108 V N 2.355 122.349 119.914 0.133 0.000 2.311 108 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 108 V C 0.678 176.830 176.094 0.097 0.000 1.022 108 V CA -0.606 61.768 62.300 0.123 0.000 0.830 108 V CB 1.376 33.237 31.823 0.063 0.000 1.012 108 V HN 0.309 nan 8.190 nan 0.000 0.452 109 I N 5.301 125.966 120.570 0.158 0.000 2.278 109 I HA 0.438 4.608 4.170 -0.000 0.000 0.296 109 I C 1.065 177.193 176.117 0.019 0.000 1.121 109 I CA 0.422 61.763 61.300 0.068 0.000 1.267 109 I CB 0.427 38.477 38.000 0.084 0.000 1.447 109 I HN 0.719 nan 8.210 nan 0.000 0.509 110 G N 3.189 111.982 108.800 -0.012 0.000 3.122 110 G HA2 0.538 4.498 3.960 -0.000 0.000 0.180 110 G HA3 0.538 4.498 3.960 -0.000 0.000 0.180 110 G C 0.852 175.727 174.900 -0.043 0.000 1.279 110 G CA 0.247 45.330 45.100 -0.028 0.000 0.987 110 G HN 0.483 nan 8.290 nan 0.000 0.589 111 A N -1.096 121.701 122.820 -0.039 0.000 1.877 111 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 111 A C 2.509 180.067 177.584 -0.043 0.000 1.186 111 A CA 2.242 54.253 52.037 -0.043 0.000 0.620 111 A CB -0.856 18.123 19.000 -0.034 0.000 0.822 111 A HN 0.556 nan 8.150 nan 0.000 0.443 112 V N -0.133 119.759 119.914 -0.035 0.000 2.343 112 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 112 V C 2.795 178.861 176.094 -0.047 0.000 1.051 112 V CA 2.368 64.647 62.300 -0.035 0.000 1.036 112 V CB -0.838 30.970 31.823 -0.025 0.000 0.654 112 V HN 0.557 nan 8.190 nan 0.000 0.451 113 S N -0.037 115.631 115.700 -0.054 0.000 2.355 113 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 113 S C 1.891 176.431 174.600 -0.100 0.000 1.031 113 S CA 1.452 59.606 58.200 -0.077 0.000 0.993 113 S CB -0.317 62.835 63.200 -0.081 0.000 0.859 113 S HN 0.462 nan 8.310 nan 0.000 0.453 114 L N 0.984 122.149 121.223 -0.097 0.000 2.093 114 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 114 L C 2.445 179.261 176.870 -0.090 0.000 1.085 114 L CA 1.067 55.840 54.840 -0.111 0.000 0.755 114 L CB -0.391 41.603 42.059 -0.109 0.000 0.904 114 L HN 0.179 nan 8.230 nan 0.000 0.435 115 K N 0.670 121.028 120.400 -0.069 0.000 2.032 115 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 115 K C 2.068 178.635 176.600 -0.056 0.000 1.048 115 K CA 1.618 57.872 56.287 -0.056 0.000 0.927 115 K CB -0.329 32.145 32.500 -0.043 0.000 0.712 115 K HN 0.236 nan 8.250 nan 0.000 0.441 116 A N 0.611 123.396 122.820 -0.059 0.000 1.877 116 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 116 A C 2.243 179.786 177.584 -0.068 0.000 1.186 116 A CA 1.743 53.746 52.037 -0.056 0.000 0.620 116 A CB -0.711 18.257 19.000 -0.053 0.000 0.822 116 A HN 0.355 nan 8.150 nan 0.000 0.443 117 I N -0.135 120.378 120.570 -0.095 0.000 2.248 117 I HA -0.311 3.858 4.170 -0.000 0.000 0.248 117 I C 1.906 177.969 176.117 -0.089 0.000 1.107 117 I CA 1.843 63.074 61.300 -0.116 0.000 1.373 117 I CB -0.404 37.494 38.000 -0.170 0.000 1.055 117 I HN 0.415 nan 8.210 nan 0.000 0.418 118 N N -0.638 118.016 118.700 -0.077 0.000 2.422 118 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 118 N C 1.770 177.254 175.510 -0.043 0.000 1.080 118 N CA 0.824 53.839 53.050 -0.059 0.000 0.893 118 N CB 0.225 38.676 38.487 -0.060 0.000 0.973 118 N HN 0.310 nan 8.380 nan 0.000 0.456 119 S N -0.120 115.556 115.700 -0.040 0.000 2.456 119 S HA 0.154 4.624 4.470 -0.000 0.000 0.224 119 S C 0.636 175.222 174.600 -0.024 0.000 1.035 119 S CA -0.215 57.968 58.200 -0.029 0.000 0.940 119 S CB -0.124 63.060 63.200 -0.027 0.000 0.799 119 S HN 0.042 nan 8.310 nan 0.000 0.508 120 L N 2.794 124.001 121.223 -0.027 0.000 2.439 120 L HA 0.345 4.685 4.340 -0.000 0.000 0.269 120 L C -2.396 174.465 176.870 -0.015 0.000 1.179 120 L CA -2.029 52.799 54.840 -0.019 0.000 0.828 120 L CB -0.176 41.871 42.059 -0.021 0.000 1.106 120 L HN 0.063 nan 8.230 nan 0.000 0.467 121 P HA -0.033 nan 4.420 nan 0.000 0.264 121 P C 0.397 177.698 177.300 0.001 0.000 1.193 121 P CA 0.018 63.117 63.100 -0.002 0.000 0.763 121 P CB 0.584 32.287 31.700 0.004 0.000 0.810 122 E N 3.513 123.713 120.200 0.001 0.000 2.097 122 E HA -0.323 4.027 4.350 -0.000 0.000 0.196 122 E C 1.488 178.103 176.600 0.024 0.000 1.000 122 E CA 1.678 58.081 56.400 0.005 0.000 0.804 122 E CB -0.101 29.603 29.700 0.007 0.000 0.740 122 E HN 0.469 nan 8.360 nan 0.000 0.454 123 N N 0.965 119.682 118.700 0.029 0.000 2.120 123 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 123 N C 1.219 176.759 175.510 0.050 0.000 1.024 123 N CA 1.832 54.908 53.050 0.045 0.000 0.852 123 N CB -0.744 37.766 38.487 0.039 0.000 1.003 123 N HN 0.145 nan 8.380 nan 0.000 0.424 124 D N 0.526 120.948 120.400 0.036 0.000 2.117 124 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 124 D C 2.049 178.377 176.300 0.045 0.000 0.987 124 D CA 0.483 54.505 54.000 0.036 0.000 0.829 124 D CB -0.430 40.383 40.800 0.023 0.000 0.961 124 D HN 0.212 nan 8.370 nan 0.000 0.460 125 L N 0.422 121.665 121.223 0.034 0.000 2.046 125 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 125 L C 2.065 178.989 176.870 0.091 0.000 1.077 125 L CA 1.430 56.290 54.840 0.034 0.000 0.747 125 L CB -0.402 41.649 42.059 -0.014 0.000 0.896 125 L HN 0.029 nan 8.230 nan 0.000 0.432 126 L N -1.570 119.712 121.223 0.099 0.000 2.217 126 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 126 L C 2.378 179.357 176.870 0.181 0.000 1.107 126 L CA 0.533 55.477 54.840 0.172 0.000 0.783 126 L CB -0.443 41.706 42.059 0.150 0.000 0.919 126 L HN 0.328 nan 8.230 nan 0.000 0.442 127 L N -0.065 121.231 121.223 0.121 0.000 2.017 127 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 127 L C 2.800 179.730 176.870 0.100 0.000 1.073 127 L CA 1.690 56.588 54.840 0.097 0.000 0.745 127 L CB -0.318 41.781 42.059 0.068 0.000 0.894 127 L HN 0.079 nan 8.230 nan 0.000 0.432 128 R N -1.575 118.988 120.500 0.104 0.000 2.081 128 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 128 R C 2.278 178.665 176.300 0.145 0.000 1.131 128 R CA 1.771 57.932 56.100 0.102 0.000 0.960 128 R CB -0.694 29.658 30.300 0.087 0.000 0.856 128 R HN 0.344 nan 8.270 nan 0.000 0.436 129 F N 2.136 122.107 119.950 0.036 0.000 2.134 129 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 129 F C 1.510 177.355 175.800 0.075 0.000 1.097 129 F CA 1.673 59.701 58.000 0.047 0.000 1.264 129 F CB -0.285 38.743 39.000 0.047 0.000 1.001 129 F HN -0.053 nan 8.300 nan 0.000 0.479 130 N N 0.096 118.836 118.700 0.067 0.000 2.244 130 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 130 N C 1.961 177.457 175.510 -0.023 0.000 1.016 130 N CA 1.107 54.146 53.050 -0.018 0.000 0.866 130 N CB -0.387 38.148 38.487 0.080 0.000 0.980 130 N HN 0.364 nan 8.380 nan 0.000 0.430 131 A N 1.251 124.077 122.820 0.010 0.000 1.940 131 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 131 A C 1.968 179.551 177.584 -0.002 0.000 1.176 131 A CA 1.272 53.317 52.037 0.013 0.000 0.631 131 A CB -0.294 18.723 19.000 0.028 0.000 0.814 131 A HN 0.172 nan 8.150 nan 0.000 0.446 132 E N -0.062 120.115 120.200 -0.039 0.000 2.110 132 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 132 E C 2.195 178.743 176.600 -0.087 0.000 0.988 132 E CA 1.014 57.382 56.400 -0.053 0.000 0.804 132 E CB -0.300 29.361 29.700 -0.065 0.000 0.745 132 E HN 0.641 nan 8.360 nan 0.000 0.458 133 R N 0.346 120.737 120.500 -0.183 0.000 2.115 133 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 133 R C 2.575 178.987 176.300 0.187 0.000 1.111 133 R CA 0.601 56.631 56.100 -0.116 0.000 0.976 133 R CB -0.247 29.996 30.300 -0.096 0.000 0.870 133 R HN 0.152 nan 8.270 nan 0.000 0.445 134 L N 0.218 121.520 121.223 0.131 0.000 2.093 134 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 134 L C 2.312 179.280 176.870 0.164 0.000 1.085 134 L CA 0.817 55.745 54.840 0.147 0.000 0.755 134 L CB -0.388 41.699 42.059 0.047 0.000 0.904 134 L HN 0.026 nan 8.230 nan 0.000 0.435 135 V N -0.220 119.760 119.914 0.110 0.000 2.287 135 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 135 V C 2.249 178.407 176.094 0.106 0.000 1.053 135 V CA 2.090 64.441 62.300 0.085 0.000 1.027 135 V CB -0.608 31.250 31.823 0.059 0.000 0.646 135 V HN 0.324 nan 8.190 nan 0.000 0.447 136 F N -0.221 119.725 119.950 -0.007 0.000 2.069 136 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 136 F C 2.351 178.203 175.800 0.086 0.000 1.113 136 F CA 2.170 60.150 58.000 -0.033 0.000 1.214 136 F CB -0.508 38.344 39.000 -0.246 0.000 0.978 136 F HN 0.208 nan 8.300 nan 0.000 0.474 137 Y N 1.337 121.851 120.300 0.355 0.000 2.102 137 Y HA -0.360 4.190 4.550 -0.000 0.000 0.280 137 Y C 2.892 178.746 175.900 -0.077 0.000 1.178 137 Y CA 2.712 60.895 58.100 0.138 0.000 1.146 137 Y CB -1.037 37.355 38.460 -0.113 0.000 0.968 137 Y HN 0.252 nan 8.280 nan 0.000 0.504 138 T N -2.446 112.123 114.554 0.026 0.000 2.929 138 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 138 T C 1.632 176.223 174.700 -0.181 0.000 1.085 138 T CA 1.675 63.735 62.100 -0.067 0.000 1.125 138 T CB -0.254 68.629 68.868 0.024 0.000 0.874 138 T HN 0.382 nan 8.240 nan 0.000 0.494 139 K N 0.138 120.405 120.400 -0.223 0.000 2.202 139 K HA 0.393 4.713 4.320 -0.000 0.000 0.201 139 K C 1.555 177.954 176.600 -0.334 0.000 1.051 139 K CA 0.503 56.640 56.287 -0.250 0.000 0.977 139 K CB 0.283 32.632 32.500 -0.252 0.000 0.792 139 K HN 0.281 nan 8.250 nan 0.000 0.469 140 L N -0.350 120.595 121.223 -0.465 0.000 3.360 140 L HA 0.234 4.574 4.340 -0.000 0.000 0.303 140 L C 0.683 177.361 176.870 -0.320 0.000 1.218 140 L CA -0.535 54.040 54.840 -0.442 0.000 1.059 140 L CB 1.315 42.933 42.059 -0.735 0.000 1.468 140 L HN 0.047 nan 8.230 nan 0.000 0.614 141 G N 0.418 108.905 108.800 -0.522 0.000 2.572 141 G HA2 0.440 4.400 3.960 -0.000 0.000 0.261 141 G HA3 0.440 4.400 3.960 -0.000 0.000 0.261 141 G C -0.052 174.464 174.900 -0.641 0.000 1.197 141 G CA 0.288 44.996 45.100 -0.653 0.000 0.870 141 G HN 0.064 nan 8.290 nan 0.000 0.548 142 T N -2.744 111.586 114.554 -0.373 0.000 2.907 142 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 142 T C -0.124 174.382 174.700 -0.323 0.000 1.066 142 T CA -0.713 61.220 62.100 -0.278 0.000 1.012 142 T CB 1.533 70.409 68.868 0.014 0.000 1.184 142 T HN 0.169 nan 8.240 nan 0.000 0.522 143 F N 1.365 121.346 119.950 0.053 0.000 2.664 143 F HA 0.233 4.760 4.527 -0.000 0.000 0.301 143 F C 1.876 177.712 175.800 0.060 0.000 1.126 143 F CA -0.591 57.444 58.000 0.059 0.000 1.373 143 F CB -0.754 38.269 39.000 0.038 0.000 1.042 143 F HN 0.795 nan 8.300 nan 0.000 0.535 144 T N -2.633 112.044 114.554 0.205 0.000 2.701 144 T HA 0.027 4.377 4.350 -0.000 0.000 0.303 144 T C 1.693 176.496 174.700 0.172 0.000 1.030 144 T CA 0.060 62.273 62.100 0.189 0.000 1.010 144 T CB 0.980 69.975 68.868 0.212 0.000 1.007 144 T HN 0.251 nan 8.240 nan 0.000 0.532 145 S N 0.511 116.308 115.700 0.162 0.000 2.383 145 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 145 S C 1.723 176.429 174.600 0.177 0.000 1.030 145 S CA 0.991 59.275 58.200 0.139 0.000 1.002 145 S CB -1.133 62.141 63.200 0.124 0.000 0.829 145 S HN 0.689 nan 8.310 nan 0.000 0.467 146 F N 3.317 123.329 119.950 0.103 0.000 2.069 146 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 146 F C 2.429 178.354 175.800 0.209 0.000 1.113 146 F CA 1.369 59.465 58.000 0.160 0.000 1.214 146 F CB -1.133 37.969 39.000 0.170 0.000 0.978 146 F HN 0.263 nan 8.300 nan 0.000 0.474 147 G N 0.039 108.860 108.800 0.035 0.000 2.421 147 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 147 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 147 G C 1.753 176.379 174.900 -0.456 0.000 1.171 147 G CA 0.812 45.762 45.100 -0.249 0.000 0.775 147 G HN 0.361 nan 8.290 nan 0.000 0.543 148 K N 0.192 120.480 120.400 -0.187 0.000 2.057 148 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 148 K C 2.737 179.204 176.600 -0.221 0.000 1.049 148 K CA 0.947 57.122 56.287 -0.188 0.000 0.931 148 K CB -0.386 32.100 32.500 -0.023 0.000 0.714 148 K HN 0.275 nan 8.250 nan 0.000 0.440 149 G N 1.674 110.387 108.800 -0.144 0.000 2.421 149 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 149 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 149 G C 1.347 176.204 174.900 -0.071 0.000 1.171 149 G CA 0.901 45.957 45.100 -0.073 0.000 0.775 149 G HN 0.579 nan 8.290 nan 0.000 0.543 150 W N 0.267 121.410 121.300 -0.261 0.000 2.418 150 W HA 0.098 4.758 4.660 -0.000 0.000 0.292 150 W C 1.775 178.199 176.519 -0.159 0.000 1.213 150 W CA 0.716 57.924 57.345 -0.228 0.000 1.283 150 W CB -1.044 28.214 29.460 -0.338 0.000 1.119 150 W HN 0.086 nan 8.180 nan 0.000 0.542 151 V N 2.493 121.994 119.914 -0.688 0.000 2.427 151 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 151 V C 3.015 178.893 176.094 -0.360 0.000 1.051 151 V CA 2.373 64.230 62.300 -0.738 0.000 1.048 151 V CB -0.636 30.347 31.823 -1.401 0.000 0.666 151 V HN 0.201 nan 8.190 nan 0.000 0.456 152 R N -0.157 120.179 120.500 -0.274 0.000 2.081 152 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 152 R C 2.525 178.776 176.300 -0.081 0.000 1.131 152 R CA 2.154 58.160 56.100 -0.156 0.000 0.960 152 R CB -0.378 29.854 30.300 -0.113 0.000 0.856 152 R HN 0.501 nan 8.270 nan 0.000 0.436 153 R N 0.055 120.541 120.500 -0.023 0.000 2.073 153 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 153 R C 2.094 178.424 176.300 0.050 0.000 1.134 153 R CA 1.682 57.806 56.100 0.040 0.000 0.952 153 R CB -0.225 30.137 30.300 0.102 0.000 0.850 153 R HN 0.127 nan 8.270 nan 0.000 0.433 154 V N 1.265 121.226 119.914 0.079 0.000 2.332 154 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 154 V C 2.527 178.622 176.094 0.001 0.000 1.055 154 V CA 1.982 64.333 62.300 0.084 0.000 1.038 154 V CB -0.841 31.078 31.823 0.159 0.000 0.651 154 V HN 0.578 nan 8.190 nan 0.000 0.450 155 A N -0.548 122.235 122.820 -0.061 0.000 1.908 155 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 155 A C 2.182 179.706 177.584 -0.099 0.000 1.181 155 A CA 2.318 54.304 52.037 -0.085 0.000 0.627 155 A CB -0.554 18.376 19.000 -0.117 0.000 0.818 155 A HN 0.545 nan 8.150 nan 0.000 0.445 156 Q N 0.336 120.063 119.800 -0.122 0.000 2.119 156 Q HA -0.128 4.211 4.340 -0.000 0.000 0.201 156 Q C 1.706 177.486 176.000 -0.367 0.000 0.972 156 Q CA 1.896 57.553 55.803 -0.242 0.000 0.847 156 Q CB -0.352 28.264 28.738 -0.204 0.000 0.903 156 Q HN 0.668 nan 8.270 nan 0.000 0.433 157 N N -0.080 118.540 118.700 -0.134 0.000 2.149 157 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 157 N C 1.603 177.122 175.510 0.014 0.000 1.019 157 N CA 1.210 54.257 53.050 -0.005 0.000 0.857 157 N CB -0.302 38.259 38.487 0.125 0.000 0.997 157 N HN 0.305 nan 8.380 nan 0.000 0.426 158 L N 0.610 121.826 121.223 -0.010 0.000 2.093 158 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 158 L C 2.134 179.002 176.870 -0.004 0.000 1.085 158 L CA 0.669 55.514 54.840 0.008 0.000 0.755 158 L CB -0.312 41.746 42.059 -0.003 0.000 0.904 158 L HN 0.108 nan 8.230 nan 0.000 0.435 159 I N -0.714 119.815 120.570 -0.068 0.000 2.127 159 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 159 I C 2.437 178.584 176.117 0.050 0.000 1.075 159 I CA 1.721 62.991 61.300 -0.050 0.000 1.334 159 I CB -0.590 37.343 38.000 -0.111 0.000 1.040 159 I HN 0.329 nan 8.210 nan 0.000 0.405 160 H N 0.279 119.366 119.070 0.029 0.000 2.352 160 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 160 H C 2.292 177.638 175.328 0.031 0.000 1.097 160 H CA 0.953 57.017 56.048 0.027 0.000 1.311 160 H CB -0.085 29.695 29.762 0.030 0.000 1.377 160 H HN 0.399 nan 8.280 nan 0.000 0.504 161 A N 0.665 123.581 122.820 0.160 0.000 2.119 161 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 161 A C 2.185 179.815 177.584 0.078 0.000 1.153 161 A CA 1.297 53.401 52.037 0.112 0.000 0.692 161 A CB -0.241 18.825 19.000 0.109 0.000 0.799 161 A HN 0.481 nan 8.150 nan 0.000 0.458 162 S N -1.015 114.727 115.700 0.071 0.000 2.557 162 S HA 0.602 5.072 4.470 -0.000 0.000 0.223 162 S C 0.927 175.555 174.600 0.048 0.000 0.969 162 S CA 0.296 58.525 58.200 0.050 0.000 0.927 162 S CB -0.500 62.722 63.200 0.037 0.000 0.806 162 S HN 0.746 nan 8.310 nan 0.000 0.489 163 A N 0.000 122.857 122.820 0.062 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 52.068 52.037 0.052 0.000 0.836 163 A CB 0.000 19.035 19.000 0.057 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486