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 1r2z_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDQTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST VRTYVNTQGE AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.199 177.300 -0.169 0.000 1.155 2 P CA 0.000 63.001 63.100 -0.165 0.000 0.800 2 P CB 0.000 31.637 31.700 -0.106 0.000 0.726 3 Q N -0.065 119.634 119.800 -0.168 0.000 2.699 3 Q HA 0.516 4.856 4.340 -0.001 0.000 0.240 3 Q C 0.931 176.821 176.000 -0.183 0.000 1.033 3 Q CA -1.051 54.679 55.803 -0.122 0.000 0.938 3 Q CB 1.339 30.085 28.738 0.012 0.000 1.312 3 Q HN 0.451 nan 8.270 nan 0.000 0.507 4 L N 0.963 122.044 121.223 -0.237 0.000 1.997 4 L HA -0.185 4.154 4.340 -0.001 0.000 0.216 4 L C -0.930 175.767 176.870 -0.288 0.000 1.074 4 L CA 1.921 56.599 54.840 -0.269 0.000 0.763 4 L CB -0.751 41.094 42.059 -0.357 0.000 0.890 4 L HN 0.519 nan 8.230 nan 0.000 0.434 5 P HA -0.160 nan 4.420 nan 0.000 0.215 5 P C 1.079 178.236 177.300 -0.239 0.000 1.153 5 P CA 1.435 64.315 63.100 -0.367 0.000 0.853 5 P CB 0.066 31.431 31.700 -0.558 0.000 0.788 6 E N -0.822 119.191 120.200 -0.310 0.000 2.072 6 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 6 E C 2.015 178.577 176.600 -0.063 0.000 0.985 6 E CA 0.883 57.042 56.400 -0.401 0.000 0.801 6 E CB -1.288 27.893 29.700 -0.865 0.000 0.750 6 E HN 0.012 nan 8.360 nan 0.000 0.452 7 V N 0.946 120.806 119.914 -0.091 0.000 2.427 7 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 7 V C 2.264 178.347 176.094 -0.018 0.000 1.051 7 V CA 1.807 64.094 62.300 -0.021 0.000 1.048 7 V CB -0.406 31.383 31.823 -0.057 0.000 0.666 7 V HN 0.200 nan 8.190 nan 0.000 0.456 8 E N 0.716 120.880 120.200 -0.060 0.000 2.106 8 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 8 E C 2.155 178.743 176.600 -0.021 0.000 0.984 8 E CA 1.979 58.344 56.400 -0.058 0.000 0.806 8 E CB -0.482 29.162 29.700 -0.095 0.000 0.750 8 E HN 0.572 nan 8.360 nan 0.000 0.458 9 T N 0.545 115.110 114.554 0.018 0.000 2.777 9 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 9 T C 1.899 176.646 174.700 0.079 0.000 1.040 9 T CA 1.298 63.439 62.100 0.069 0.000 1.141 9 T CB -0.216 68.752 68.868 0.166 0.000 0.868 9 T HN 0.154 nan 8.240 nan 0.000 0.444 10 I N 0.653 121.291 120.570 0.112 0.000 2.226 10 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 10 I C 2.864 178.998 176.117 0.029 0.000 1.100 10 I CA 1.137 62.501 61.300 0.107 0.000 1.374 10 I CB -0.345 37.759 38.000 0.174 0.000 1.057 10 I HN 0.131 nan 8.210 nan 0.000 0.413 11 R N 1.318 121.808 120.500 -0.017 0.000 2.080 11 R HA -0.198 4.141 4.340 -0.001 0.000 0.236 11 R C 2.489 178.749 176.300 -0.067 0.000 1.137 11 R CA 1.757 57.805 56.100 -0.087 0.000 0.943 11 R CB -0.161 30.081 30.300 -0.097 0.000 0.846 11 R HN 0.291 nan 8.270 nan 0.000 0.431 12 R N -0.514 119.964 120.500 -0.037 0.000 2.081 12 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 12 R C 2.368 178.659 176.300 -0.016 0.000 1.131 12 R CA 2.056 58.139 56.100 -0.028 0.000 0.960 12 R CB -0.425 29.865 30.300 -0.017 0.000 0.856 12 R HN 0.473 nan 8.270 nan 0.000 0.436 13 T N -1.059 113.496 114.554 0.001 0.000 3.043 13 T HA -0.009 4.340 4.350 -0.001 0.000 0.263 13 T C 1.754 176.461 174.700 0.012 0.000 1.094 13 T CA 0.434 62.540 62.100 0.010 0.000 1.127 13 T CB 0.029 68.911 68.868 0.023 0.000 0.905 13 T HN 0.064 nan 8.240 nan 0.000 0.490 14 L N 0.311 121.537 121.223 0.006 0.000 2.202 14 L HA 0.389 4.728 4.340 -0.001 0.000 0.205 14 L C 2.115 178.975 176.870 -0.016 0.000 1.083 14 L CA 0.857 55.705 54.840 0.013 0.000 0.790 14 L CB -0.940 41.126 42.059 0.011 0.000 0.942 14 L HN 0.237 nan 8.230 nan 0.000 0.452 15 L N 1.540 122.732 121.223 -0.052 0.000 1.997 15 L HA -0.142 4.198 4.340 -0.001 0.000 0.216 15 L C -0.598 176.244 176.870 -0.047 0.000 1.074 15 L CA 2.532 57.334 54.840 -0.063 0.000 0.763 15 L CB -1.931 40.084 42.059 -0.073 0.000 0.890 15 L HN 0.262 nan 8.230 nan 0.000 0.434 16 P HA -0.164 nan 4.420 nan 0.000 0.222 16 P C 1.818 179.095 177.300 -0.038 0.000 1.147 16 P CA 1.439 64.518 63.100 -0.035 0.000 0.790 16 P CB -0.085 31.601 31.700 -0.023 0.000 0.780 17 L N -0.673 120.534 121.223 -0.025 0.000 2.492 17 L HA 0.113 4.452 4.340 -0.001 0.000 0.223 17 L C 2.320 179.150 176.870 -0.067 0.000 1.132 17 L CA 0.699 55.527 54.840 -0.019 0.000 0.850 17 L CB -0.447 41.629 42.059 0.027 0.000 0.966 17 L HN 0.011 nan 8.230 nan 0.000 0.454 18 I N -5.997 114.515 120.570 -0.098 0.000 4.730 18 I HA 0.191 4.361 4.170 -0.001 0.000 0.332 18 I C 0.819 176.794 176.117 -0.237 0.000 1.299 18 I CA -0.285 60.880 61.300 -0.225 0.000 1.294 18 I CB 0.626 38.579 38.000 -0.078 0.000 1.317 18 I HN -0.186 nan 8.210 nan 0.000 0.457 19 V N 4.234 124.069 119.914 -0.131 0.000 2.617 19 V HA 0.320 4.439 4.120 -0.001 0.000 0.304 19 V C 1.472 177.491 176.094 -0.125 0.000 1.040 19 V CA 1.873 64.110 62.300 -0.105 0.000 1.149 19 V CB 0.168 31.949 31.823 -0.069 0.000 0.914 19 V HN 0.848 nan 8.190 nan 0.000 0.487 20 G N 4.545 113.281 108.800 -0.107 0.000 2.176 20 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.253 20 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.253 20 G C 0.266 175.090 174.900 -0.125 0.000 0.979 20 G CA 0.451 45.495 45.100 -0.093 0.000 0.641 20 G HN 0.731 nan 8.290 nan 0.000 0.530 21 K N 0.859 121.116 120.400 -0.239 0.000 2.144 21 K HA 0.542 4.862 4.320 -0.001 0.000 0.270 21 K C -0.225 176.315 176.600 -0.099 0.000 1.005 21 K CA -0.060 56.038 56.287 -0.315 0.000 0.932 21 K CB 1.034 32.976 32.500 -0.931 0.000 1.021 21 K HN 0.089 nan 8.250 nan 0.000 0.462 22 T N 2.634 117.232 114.554 0.074 0.000 2.794 22 T HA 0.352 4.701 4.350 -0.001 0.000 0.280 22 T C 0.362 175.267 174.700 0.343 0.000 0.987 22 T CA -0.655 61.548 62.100 0.171 0.000 0.993 22 T CB 0.533 69.460 68.868 0.097 0.000 0.939 22 T HN 0.334 nan 8.240 nan 0.000 0.449 23 I N 2.904 123.648 120.570 0.291 0.000 2.533 23 I HA 0.115 4.284 4.170 -0.001 0.000 0.284 23 I C 1.512 177.688 176.117 0.099 0.000 1.109 23 I CA 0.185 61.602 61.300 0.195 0.000 1.412 23 I CB 0.857 38.929 38.000 0.121 0.000 1.396 23 I HN 0.812 nan 8.210 nan 0.000 0.543 24 E N 3.529 123.764 120.200 0.059 0.000 2.372 24 E HA 0.031 4.381 4.350 -0.001 0.000 0.201 24 E C -0.251 176.350 176.600 0.001 0.000 0.938 24 E CA 0.224 56.645 56.400 0.036 0.000 0.944 24 E CB 0.714 30.443 29.700 0.049 0.000 0.937 24 E HN 0.687 nan 8.360 nan 0.000 0.495 25 D N -1.089 119.293 120.400 -0.029 0.000 2.648 25 D HA 0.264 4.903 4.640 -0.001 0.000 0.244 25 D C -1.836 174.405 176.300 -0.098 0.000 1.244 25 D CA -0.526 53.443 54.000 -0.052 0.000 0.772 25 D CB 2.401 43.175 40.800 -0.043 0.000 1.379 25 D HN -0.119 nan 8.370 nan 0.000 0.428 26 V N 2.769 122.605 119.914 -0.130 0.000 2.524 26 V HA 0.535 4.654 4.120 -0.001 0.000 0.297 26 V C -0.330 175.609 176.094 -0.258 0.000 1.035 26 V CA -0.682 61.472 62.300 -0.243 0.000 0.867 26 V CB 1.692 33.397 31.823 -0.197 0.000 1.004 26 V HN 0.402 nan 8.190 nan 0.000 0.426 27 R N 4.960 125.249 120.500 -0.353 0.000 2.445 27 R HA 0.754 5.093 4.340 -0.001 0.000 0.308 27 R C -1.157 174.676 176.300 -0.779 0.000 0.961 27 R CA -0.583 55.232 56.100 -0.474 0.000 0.862 27 R CB 2.307 32.406 30.300 -0.336 0.000 1.144 27 R HN 0.586 nan 8.270 nan 0.000 0.447 28 I N 3.217 123.311 120.570 -0.794 0.000 2.406 28 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 28 I C -0.195 175.491 176.117 -0.719 0.000 0.999 28 I CA -0.416 60.483 61.300 -0.668 0.000 1.124 28 I CB 1.326 39.108 38.000 -0.362 0.000 1.289 28 I HN 0.615 nan 8.210 nan 0.000 0.441 29 F N 4.111 124.121 119.950 0.100 0.000 2.704 29 F HA 0.182 4.709 4.527 -0.001 0.000 0.304 29 F C 0.508 176.488 175.800 0.301 0.000 1.094 29 F CA -0.397 57.706 58.000 0.173 0.000 1.275 29 F CB 0.355 39.473 39.000 0.196 0.000 1.073 29 F HN 0.445 nan 8.300 nan 0.000 0.586 30 W N 2.928 124.276 121.300 0.080 0.000 2.451 30 W HA 0.253 4.912 4.660 -0.001 0.000 0.285 30 W C -2.460 174.005 176.519 -0.091 0.000 1.024 30 W CA -1.759 55.567 57.345 -0.032 0.000 1.421 30 W CB 1.488 30.830 29.460 -0.197 0.000 1.319 30 W HN -0.124 nan 8.180 nan 0.000 0.366 31 P HA -0.243 nan 4.420 nan 0.000 0.217 31 P C 1.382 178.432 177.300 -0.417 0.000 1.148 31 P CA 1.860 64.716 63.100 -0.407 0.000 0.834 31 P CB 0.341 31.808 31.700 -0.389 0.000 0.783 32 N N -0.715 117.639 118.700 -0.577 0.000 2.348 32 N HA -0.119 4.620 4.740 -0.001 0.000 0.185 32 N C 1.644 177.081 175.510 -0.121 0.000 1.019 32 N CA 0.935 53.795 53.050 -0.317 0.000 0.880 32 N CB -0.679 37.657 38.487 -0.252 0.000 0.965 32 N HN 0.271 nan 8.380 nan 0.000 0.437 33 I N 0.398 120.938 120.570 -0.049 0.000 2.394 33 I HA -0.160 4.009 4.170 -0.001 0.000 0.251 33 I C 0.068 176.071 176.117 -0.190 0.000 1.136 33 I CA 0.419 61.720 61.300 0.001 0.000 1.425 33 I CB -0.046 38.013 38.000 0.098 0.000 1.079 33 I HN -0.060 nan 8.210 nan 0.000 0.425 34 I N 1.565 121.923 120.570 -0.353 0.000 2.436 34 I HA 0.022 4.191 4.170 -0.001 0.000 0.289 34 I C 1.252 177.139 176.117 -0.383 0.000 1.083 34 I CA 0.607 61.572 61.300 -0.558 0.000 1.372 34 I CB 0.386 37.903 38.000 -0.806 0.000 1.408 34 I HN 0.045 nan 8.210 nan 0.000 0.516 35 R N 3.473 123.727 120.500 -0.410 0.000 2.225 35 R HA 0.238 4.578 4.340 -0.001 0.000 0.194 35 R C 0.199 176.384 176.300 -0.192 0.000 0.957 35 R CA 0.377 56.266 56.100 -0.353 0.000 1.042 35 R CB -0.007 29.941 30.300 -0.587 0.000 1.004 35 R HN 0.594 nan 8.270 nan 0.000 0.509 36 H N 0.589 119.484 119.070 -0.292 0.000 3.099 36 H HA 0.245 4.800 4.556 -0.001 0.000 0.342 36 H C -2.840 172.468 175.328 -0.034 0.000 1.054 36 H CA -1.720 54.251 56.048 -0.128 0.000 1.328 36 H CB 2.937 32.641 29.762 -0.096 0.000 1.876 36 H HN -0.183 nan 8.280 nan 0.000 0.495 37 P HA 0.043 nan 4.420 nan 0.000 0.272 37 P C 0.713 177.854 177.300 -0.264 0.000 1.223 37 P CA -0.326 62.416 63.100 -0.598 0.000 0.784 37 P CB 1.626 33.111 31.700 -0.359 0.000 0.923 38 R N 1.744 122.107 120.500 -0.229 0.000 2.120 38 R HA -0.121 4.219 4.340 -0.001 0.000 0.234 38 R C 0.455 176.663 176.300 -0.154 0.000 1.123 38 R CA 1.203 57.209 56.100 -0.157 0.000 0.975 38 R CB -1.224 29.015 30.300 -0.102 0.000 0.866 38 R HN 0.446 nan 8.270 nan 0.000 0.446 39 D N -0.260 120.062 120.400 -0.130 0.000 2.338 39 D HA -0.015 4.624 4.640 -0.001 0.000 0.255 39 D C 0.658 176.903 176.300 -0.092 0.000 1.237 39 D CA 0.455 54.392 54.000 -0.105 0.000 0.883 39 D CB 1.097 41.850 40.800 -0.079 0.000 1.087 39 D HN 0.273 nan 8.370 nan 0.000 0.485 40 S N 3.115 118.737 115.700 -0.130 0.000 2.419 40 S HA -0.213 4.256 4.470 -0.001 0.000 0.235 40 S C 1.406 175.993 174.600 -0.022 0.000 1.019 40 S CA 0.874 58.995 58.200 -0.131 0.000 0.982 40 S CB -0.246 62.826 63.200 -0.214 0.000 0.789 40 S HN 0.632 nan 8.310 nan 0.000 0.490 41 E N 1.665 121.840 120.200 -0.041 0.000 2.106 41 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 41 E C 2.393 178.993 176.600 0.001 0.000 0.984 41 E CA 0.991 57.376 56.400 -0.025 0.000 0.806 41 E CB -0.361 29.316 29.700 -0.039 0.000 0.750 41 E HN 0.743 nan 8.360 nan 0.000 0.458 42 A N 0.965 123.787 122.820 0.003 0.000 1.929 42 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 42 A C 1.921 179.525 177.584 0.033 0.000 1.176 42 A CA 0.603 52.640 52.037 0.000 0.000 0.628 42 A CB -0.617 18.367 19.000 -0.026 0.000 0.816 42 A HN 0.316 nan 8.150 nan 0.000 0.444 43 F N 1.191 121.079 119.950 -0.103 0.000 2.069 43 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 43 F C 2.479 178.240 175.800 -0.065 0.000 1.113 43 F CA 1.626 59.572 58.000 -0.090 0.000 1.214 43 F CB -0.333 38.600 39.000 -0.112 0.000 0.978 43 F HN 0.248 nan 8.300 nan 0.000 0.474 44 A N 0.483 123.398 122.820 0.158 0.000 1.873 44 A HA -0.039 4.280 4.320 -0.001 0.000 0.215 44 A C 2.402 179.953 177.584 -0.055 0.000 1.186 44 A CA 1.753 53.800 52.037 0.017 0.000 0.616 44 A CB -1.635 17.375 19.000 0.017 0.000 0.823 44 A HN 0.547 nan 8.150 nan 0.000 0.442 45 A N 0.924 123.724 122.820 -0.034 0.000 1.908 45 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 45 A C 2.244 179.799 177.584 -0.047 0.000 1.181 45 A CA 1.981 53.996 52.037 -0.036 0.000 0.627 45 A CB -0.616 18.370 19.000 -0.024 0.000 0.818 45 A HN 0.725 nan 8.150 nan 0.000 0.445 46 R N -0.919 119.542 120.500 -0.066 0.000 2.148 46 R HA 0.030 4.369 4.340 -0.001 0.000 0.227 46 R C 1.789 178.042 176.300 -0.079 0.000 1.103 46 R CA 1.723 57.783 56.100 -0.066 0.000 0.983 46 R CB -0.436 29.822 30.300 -0.070 0.000 0.874 46 R HN 0.488 nan 8.270 nan 0.000 0.451 47 M N 1.019 120.548 119.600 -0.118 0.000 2.447 47 M HA 0.164 4.644 4.480 -0.001 0.000 0.264 47 M C 0.539 176.821 176.300 -0.030 0.000 1.095 47 M CA 0.393 55.637 55.300 -0.092 0.000 1.125 47 M CB 0.172 32.689 32.600 -0.140 0.000 1.389 47 M HN 0.036 nan 8.290 nan 0.000 0.459 48 I N 1.166 121.719 120.570 -0.028 0.000 2.668 48 I HA -0.077 4.092 4.170 -0.001 0.000 0.285 48 I C 1.331 177.453 176.117 0.008 0.000 1.168 48 I CA 0.780 62.078 61.300 -0.003 0.000 1.424 48 I CB 0.136 38.130 38.000 -0.011 0.000 1.377 48 I HN 0.595 nan 8.210 nan 0.000 0.560 49 G N 4.183 113.000 108.800 0.028 0.000 2.213 49 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.236 49 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.236 49 G C 0.221 175.141 174.900 0.034 0.000 0.991 49 G CA -0.458 44.660 45.100 0.030 0.000 0.629 49 G HN 0.596 nan 8.290 nan 0.000 0.517 50 Q N 0.764 120.584 119.800 0.034 0.000 2.259 50 Q HA 0.564 4.903 4.340 -0.001 0.000 0.246 50 Q C -0.409 175.626 176.000 0.058 0.000 0.920 50 Q CA 0.194 56.017 55.803 0.034 0.000 0.895 50 Q CB 1.188 29.935 28.738 0.016 0.000 1.220 50 Q HN 0.225 nan 8.270 nan 0.000 0.439 51 T N 0.920 115.500 114.554 0.043 0.000 2.859 51 T HA 0.285 4.634 4.350 -0.001 0.000 0.281 51 T C -0.273 174.445 174.700 0.030 0.000 1.005 51 T CA -0.640 61.484 62.100 0.040 0.000 1.025 51 T CB 1.224 70.102 68.868 0.016 0.000 0.977 51 T HN 0.260 nan 8.240 nan 0.000 0.458 52 V N 5.148 125.074 119.914 0.021 0.000 2.446 52 V HA 0.137 4.256 4.120 -0.001 0.000 0.276 52 V C 1.295 177.385 176.094 -0.007 0.000 1.030 52 V CA 0.005 62.317 62.300 0.020 0.000 1.033 52 V CB 0.351 32.178 31.823 0.007 0.000 0.993 52 V HN 0.738 nan 8.190 nan 0.000 0.477 53 R N 3.305 123.808 120.500 0.005 0.000 2.254 53 R HA 0.363 4.702 4.340 -0.001 0.000 0.193 53 R C 0.728 177.018 176.300 -0.017 0.000 0.929 53 R CA 0.674 56.769 56.100 -0.008 0.000 1.038 53 R CB 0.840 31.139 30.300 -0.002 0.000 1.009 53 R HN 0.783 nan 8.270 nan 0.000 0.512 54 G N 0.318 109.110 108.800 -0.014 0.000 2.559 54 G HA2 0.470 4.429 3.960 -0.001 0.000 0.291 54 G HA3 0.470 4.429 3.960 -0.001 0.000 0.291 54 G C -2.222 172.637 174.900 -0.068 0.000 1.424 54 G CA -0.531 44.546 45.100 -0.038 0.000 0.786 54 G HN -0.005 nan 8.290 nan 0.000 0.485 55 L N 0.240 121.392 121.223 -0.119 0.000 2.528 55 L HA 0.652 4.992 4.340 -0.001 0.000 0.267 55 L C -0.465 176.294 176.870 -0.184 0.000 0.961 55 L CA -0.442 54.258 54.840 -0.234 0.000 0.866 55 L CB 1.626 43.489 42.059 -0.327 0.000 1.248 55 L HN 0.738 nan 8.230 nan 0.000 0.404 56 E N 3.345 123.445 120.200 -0.166 0.000 2.316 56 E HA 0.660 5.009 4.350 -0.001 0.000 0.258 56 E C -1.181 175.361 176.600 -0.096 0.000 0.952 56 E CA -1.154 55.184 56.400 -0.103 0.000 0.818 56 E CB 2.491 32.156 29.700 -0.058 0.000 1.260 56 E HN 0.452 nan 8.360 nan 0.000 0.416 57 R N 0.927 121.398 120.500 -0.049 0.000 2.628 57 R HA 0.504 4.843 4.340 -0.001 0.000 0.288 57 R C -1.467 174.848 176.300 0.026 0.000 0.980 57 R CA -0.803 55.291 56.100 -0.009 0.000 0.891 57 R CB 1.516 31.798 30.300 -0.029 0.000 1.188 57 R HN 0.349 nan 8.270 nan 0.000 0.450 58 R N 2.817 123.372 120.500 0.093 0.000 2.473 58 R HA 0.411 4.751 4.340 -0.001 0.000 0.303 58 R C 0.043 176.467 176.300 0.207 0.000 1.002 58 R CA 0.754 56.915 56.100 0.102 0.000 0.884 58 R CB 1.266 31.605 30.300 0.065 0.000 1.173 58 R HN 0.913 nan 8.270 nan 0.000 0.464 59 G N 3.835 112.712 108.800 0.128 0.000 2.591 59 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.298 59 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.298 59 G C 0.040 174.993 174.900 0.089 0.000 1.195 59 G CA 0.533 45.717 45.100 0.141 0.000 0.989 59 G HN 0.592 nan 8.290 nan 0.000 0.551 60 K N 0.175 120.617 120.400 0.071 0.000 2.410 60 K HA 0.369 4.689 4.320 -0.001 0.000 0.200 60 K C -0.069 176.417 176.600 -0.189 0.000 1.023 60 K CA -0.135 56.076 56.287 -0.127 0.000 1.149 60 K CB 0.202 32.563 32.500 -0.233 0.000 0.859 60 K HN 0.222 nan 8.250 nan 0.000 0.514 61 F N 0.965 120.972 119.950 0.094 0.000 2.397 61 F HA 0.345 4.871 4.527 -0.002 0.000 0.331 61 F C 0.374 176.210 175.800 0.061 0.000 1.090 61 F CA -1.029 57.050 58.000 0.132 0.000 1.065 61 F CB 0.831 39.929 39.000 0.164 0.000 1.184 61 F HN -0.246 nan 8.300 nan 0.000 0.499 62 L N 2.768 124.156 121.223 0.275 0.000 2.322 62 L HA 0.451 4.790 4.340 -0.001 0.000 0.279 62 L C -0.235 176.691 176.870 0.093 0.000 1.036 62 L CA -0.720 54.154 54.840 0.056 0.000 0.807 62 L CB 1.627 43.654 42.059 -0.054 0.000 1.226 62 L HN 0.547 nan 8.230 nan 0.000 0.433 63 K N 3.766 124.132 120.400 -0.057 0.000 2.521 63 K HA 0.383 4.702 4.320 -0.001 0.000 0.248 63 K C -1.370 175.185 176.600 -0.075 0.000 0.978 63 K CA -0.490 55.814 56.287 0.029 0.000 0.947 63 K CB 0.675 33.194 32.500 0.031 0.000 1.165 63 K HN 0.268 nan 8.250 nan 0.000 0.445 64 F N 4.882 124.824 119.950 -0.014 0.000 2.445 64 F HA 0.240 4.766 4.527 -0.001 0.000 0.359 64 F C 0.305 176.081 175.800 -0.039 0.000 1.101 64 F CA -0.584 57.378 58.000 -0.063 0.000 1.177 64 F CB 0.693 39.615 39.000 -0.130 0.000 1.110 64 F HN 0.215 nan 8.300 nan 0.000 0.522 65 L N 5.733 127.014 121.223 0.097 0.000 2.260 65 L HA 0.380 4.719 4.340 -0.001 0.000 0.289 65 L C 0.151 177.056 176.870 0.058 0.000 1.057 65 L CA -0.199 54.678 54.840 0.061 0.000 0.811 65 L CB 0.619 42.691 42.059 0.021 0.000 1.184 65 L HN 0.682 nan 8.230 nan 0.000 0.429 66 L N 1.647 122.900 121.223 0.049 0.000 2.719 66 L HA 0.392 4.731 4.340 -0.001 0.000 0.182 66 L C 0.808 177.692 176.870 0.023 0.000 1.940 66 L CA -0.772 54.088 54.840 0.033 0.000 2.839 66 L CB 0.206 42.277 42.059 0.019 0.000 2.949 66 L HN 0.510 nan 8.230 nan 0.000 0.669 67 D N -0.480 119.932 120.400 0.019 0.000 2.255 67 D HA -0.035 4.604 4.640 -0.001 0.000 0.224 67 D C 1.899 178.209 176.300 0.017 0.000 0.997 67 D CA 1.041 55.050 54.000 0.016 0.000 0.906 67 D CB 0.234 41.043 40.800 0.014 0.000 1.047 67 D HN 0.287 nan 8.370 nan 0.000 0.458 68 R N 0.305 120.815 120.500 0.017 0.000 2.206 68 R HA 0.011 4.350 4.340 -0.001 0.000 0.198 68 R C -0.296 176.023 176.300 0.032 0.000 0.986 68 R CA 0.401 56.514 56.100 0.022 0.000 1.029 68 R CB 0.496 30.808 30.300 0.020 0.000 0.966 68 R HN 0.045 nan 8.270 nan 0.000 0.487 69 D N -0.175 120.242 120.400 0.029 0.000 2.384 69 D HA 0.445 5.084 4.640 -0.001 0.000 0.250 69 D C -1.171 175.161 176.300 0.054 0.000 1.029 69 D CA -0.331 53.695 54.000 0.042 0.000 0.990 69 D CB 1.934 42.742 40.800 0.013 0.000 1.175 69 D HN 0.236 nan 8.370 nan 0.000 0.532 70 A N 0.792 123.662 122.820 0.084 0.000 2.356 70 A HA 0.519 4.838 4.320 -0.001 0.000 0.310 70 A C -1.246 176.416 177.584 0.129 0.000 1.075 70 A CA -0.650 51.452 52.037 0.108 0.000 0.746 70 A CB 1.012 20.082 19.000 0.116 0.000 1.221 70 A HN 0.367 nan 8.150 nan 0.000 0.443 71 L N 4.344 125.662 121.223 0.157 0.000 2.265 71 L HA 0.582 4.921 4.340 -0.001 0.000 0.289 71 L C -1.079 175.987 176.870 0.326 0.000 1.033 71 L CA -0.355 54.593 54.840 0.179 0.000 0.814 71 L CB 0.653 42.731 42.059 0.032 0.000 1.203 71 L HN 0.505 nan 8.230 nan 0.000 0.423 72 I N 4.306 125.071 120.570 0.326 0.000 2.304 72 I HA 0.357 4.526 4.170 -0.001 0.000 0.291 72 I C 0.235 176.644 176.117 0.487 0.000 1.018 72 I CA -0.086 61.434 61.300 0.365 0.000 1.260 72 I CB 0.800 38.951 38.000 0.253 0.000 1.390 72 I HN 0.705 nan 8.210 nan 0.000 0.475 73 S N 6.133 122.160 115.700 0.546 0.000 2.519 73 S HA 0.482 4.951 4.470 -0.001 0.000 0.309 73 S C -0.973 173.940 174.600 0.522 0.000 1.100 73 S CA -0.428 58.089 58.200 0.530 0.000 1.059 73 S CB 0.695 64.260 63.200 0.608 0.000 1.008 73 S HN 0.658 nan 8.310 nan 0.000 0.478 74 H N 4.307 123.570 119.070 0.323 0.000 2.481 74 H HA 0.492 5.047 4.556 -0.001 0.000 0.333 74 H C 0.584 176.004 175.328 0.154 0.000 1.066 74 H CA -0.619 55.480 56.048 0.086 0.000 1.209 74 H CB 0.976 30.732 29.762 -0.011 0.000 1.445 74 H HN 0.640 nan 8.280 nan 0.000 0.488 75 L N 3.559 124.724 121.223 -0.096 0.000 2.492 75 L HA 0.128 4.467 4.340 -0.001 0.000 0.223 75 L C 1.781 178.705 176.870 0.090 0.000 1.132 75 L CA 0.179 55.093 54.840 0.123 0.000 0.850 75 L CB -0.283 41.846 42.059 0.117 0.000 0.966 75 L HN 0.666 nan 8.230 nan 0.000 0.454 76 R N -0.669 119.791 120.500 -0.066 0.000 3.869 76 R HA -0.313 4.027 4.340 -0.001 0.000 0.424 76 R C 1.517 177.879 176.300 0.103 0.000 0.241 76 R CA 2.251 58.453 56.100 0.171 0.000 1.351 76 R CB -1.116 29.430 30.300 0.411 0.000 0.979 76 R HN 0.011 nan 8.270 nan 0.000 0.572 77 M N 0.017 119.726 119.600 0.182 0.000 2.357 77 M HA 0.110 4.589 4.480 -0.001 0.000 0.266 77 M C 0.649 176.959 176.300 0.015 0.000 1.095 77 M CA 1.757 57.114 55.300 0.094 0.000 1.156 77 M CB -0.347 32.327 32.600 0.123 0.000 1.365 77 M HN 0.518 nan 8.290 nan 0.000 0.447 78 E N -0.680 119.512 120.200 -0.012 0.000 2.789 78 E HA 0.235 4.585 4.350 -0.001 0.000 0.217 78 E C 0.481 177.036 176.600 -0.073 0.000 0.970 78 E CA -0.343 56.025 56.400 -0.055 0.000 1.201 78 E CB 0.906 30.527 29.700 -0.131 0.000 1.069 78 E HN 0.311 nan 8.360 nan 0.000 0.499 79 G N 2.306 111.099 108.800 -0.012 0.000 2.491 79 G HA2 0.250 4.210 3.960 -0.001 0.000 0.238 79 G HA3 0.250 4.210 3.960 -0.001 0.000 0.238 79 G C 0.040 174.890 174.900 -0.083 0.000 1.277 79 G CA -0.078 44.972 45.100 -0.085 0.000 0.851 79 G HN 0.141 nan 8.290 nan 0.000 0.573 80 R N 0.404 120.723 120.500 -0.302 0.000 2.663 80 R HA 0.440 4.779 4.340 -0.001 0.000 0.267 80 R C -2.020 174.180 176.300 -0.168 0.000 1.038 80 R CA -1.033 55.008 56.100 -0.098 0.000 0.886 80 R CB 1.104 31.363 30.300 -0.068 0.000 1.249 80 R HN 0.450 nan 8.270 nan 0.000 0.463 81 Y N 0.081 120.485 120.300 0.173 0.000 2.468 81 Y HA 0.817 5.366 4.550 -0.001 0.000 0.342 81 Y C -0.093 175.895 175.900 0.147 0.000 1.021 81 Y CA -0.488 57.748 58.100 0.227 0.000 1.079 81 Y CB 2.817 41.472 38.460 0.325 0.000 1.226 81 Y HN 0.950 nan 8.280 nan 0.000 0.460 82 A N 1.396 124.418 122.820 0.337 0.000 2.549 82 A HA 0.784 5.103 4.320 -0.001 0.000 0.297 82 A C -2.004 175.723 177.584 0.239 0.000 1.061 82 A CA -0.681 51.485 52.037 0.216 0.000 0.690 82 A CB 1.234 20.308 19.000 0.124 0.000 1.287 82 A HN 0.438 nan 8.150 nan 0.000 0.402 83 V N 0.926 120.954 119.914 0.191 0.000 2.459 83 V HA 0.840 4.959 4.120 -0.001 0.000 0.295 83 V C 0.435 176.619 176.094 0.149 0.000 1.029 83 V CA 0.496 62.918 62.300 0.203 0.000 0.874 83 V CB 1.035 32.970 31.823 0.186 0.000 0.985 83 V HN 1.706 nan 8.190 nan 0.000 0.438 84 A N 3.199 126.111 122.820 0.152 0.000 2.568 84 A HA 0.810 5.129 4.320 -0.001 0.000 0.291 84 A C -0.420 177.230 177.584 0.109 0.000 1.159 84 A CA -0.446 51.656 52.037 0.108 0.000 0.679 84 A CB 1.549 20.599 19.000 0.083 0.000 1.285 84 A HN 0.736 nan 8.150 nan 0.000 0.428 85 S N -0.364 115.384 115.700 0.080 0.000 2.548 85 S HA 0.441 4.910 4.470 -0.001 0.000 0.277 85 S C 1.183 175.823 174.600 0.066 0.000 1.315 85 S CA 0.222 58.466 58.200 0.073 0.000 1.050 85 S CB 0.935 64.167 63.200 0.053 0.000 0.918 85 S HN 1.894 nan 8.310 nan 0.000 0.497 86 A N 4.789 127.650 122.820 0.069 0.000 2.209 86 A HA 0.175 4.494 4.320 -0.001 0.000 0.212 86 A C 1.665 179.272 177.584 0.039 0.000 1.158 86 A CA 0.577 52.647 52.037 0.056 0.000 0.742 86 A CB -0.468 18.567 19.000 0.058 0.000 0.790 86 A HN 0.865 nan 8.150 nan 0.000 0.472 87 L N -0.534 120.710 121.223 0.036 0.000 2.446 87 L HA 0.021 4.360 4.340 -0.001 0.000 0.219 87 L C 0.442 177.321 176.870 0.015 0.000 1.116 87 L CA 0.012 54.867 54.840 0.024 0.000 0.844 87 L CB -0.105 41.968 42.059 0.024 0.000 0.970 87 L HN 0.222 nan 8.230 nan 0.000 0.457 88 E N -0.470 119.740 120.200 0.017 0.000 2.283 88 E HA 0.300 4.649 4.350 -0.001 0.000 0.271 88 E C -2.189 174.408 176.600 -0.005 0.000 1.031 88 E CA -1.814 54.589 56.400 0.006 0.000 0.868 88 E CB 0.768 30.475 29.700 0.010 0.000 1.094 88 E HN 0.040 nan 8.360 nan 0.000 0.401 89 P HA 0.138 nan 4.420 nan 0.000 0.269 89 P C -0.343 176.930 177.300 -0.046 0.000 1.209 89 P CA -0.141 62.936 63.100 -0.039 0.000 0.776 89 P CB 0.359 32.031 31.700 -0.045 0.000 0.876 90 L N 2.208 123.389 121.223 -0.070 0.000 2.467 90 L HA 0.107 4.446 4.340 -0.001 0.000 0.270 90 L C 1.255 178.067 176.870 -0.097 0.000 1.205 90 L CA -0.220 54.573 54.840 -0.078 0.000 0.828 90 L CB 0.146 42.132 42.059 -0.122 0.000 1.101 90 L HN 0.346 nan 8.230 nan 0.000 0.479 91 E N 1.948 122.096 120.200 -0.087 0.000 2.374 91 E HA 0.260 4.609 4.350 -0.001 0.000 0.260 91 E C -2.177 174.331 176.600 -0.153 0.000 1.101 91 E CA -1.724 54.617 56.400 -0.098 0.000 0.907 91 E CB 0.364 30.022 29.700 -0.070 0.000 1.014 91 E HN 0.299 nan 8.360 nan 0.000 0.427 92 P HA -0.013 nan 4.420 nan 0.000 0.269 92 P C -0.566 176.551 177.300 -0.305 0.000 1.215 92 P CA 0.451 63.359 63.100 -0.319 0.000 0.780 92 P CB 0.285 31.780 31.700 -0.343 0.000 0.898 93 H N -2.031 116.887 119.070 -0.254 0.000 2.936 93 H HA -0.118 4.437 4.556 -0.001 0.000 0.276 93 H C -0.481 174.379 175.328 -0.781 0.000 1.216 93 H CA 0.825 56.604 56.048 -0.448 0.000 1.132 93 H CB -2.557 27.034 29.762 -0.285 0.000 1.303 93 H HN 0.329 nan 8.280 nan 0.000 0.370 94 T N 1.637 115.919 114.554 -0.454 0.000 2.728 94 T HA 0.194 4.544 4.350 -0.001 0.000 0.296 94 T C 1.156 175.761 174.700 -0.159 0.000 0.940 94 T CA -0.413 61.512 62.100 -0.293 0.000 1.013 94 T CB 0.774 69.576 68.868 -0.110 0.000 0.912 94 T HN 0.349 nan 8.240 nan 0.000 0.484 95 H N 1.368 120.589 119.070 0.251 0.000 2.750 95 H HA 0.349 4.904 4.556 -0.001 0.000 0.263 95 H C 0.299 175.800 175.328 0.288 0.000 0.964 95 H CA 0.208 56.480 56.048 0.373 0.000 1.205 95 H CB 0.747 30.712 29.762 0.337 0.000 1.454 95 H HN 0.275 nan 8.280 nan 0.000 0.503 96 V N 1.431 121.534 119.914 0.314 0.000 2.733 96 V HA 0.351 4.471 4.120 -0.001 0.000 0.306 96 V C -0.590 175.500 176.094 -0.006 0.000 1.084 96 V CA -0.835 61.475 62.300 0.016 0.000 0.905 96 V CB 3.038 34.858 31.823 -0.006 0.000 1.010 96 V HN -0.166 nan 8.190 nan 0.000 0.424 97 V N 4.402 124.179 119.914 -0.229 0.000 2.638 97 V HA 0.570 4.689 4.120 -0.001 0.000 0.306 97 V C -1.195 174.665 176.094 -0.389 0.000 1.052 97 V CA -0.506 61.723 62.300 -0.118 0.000 0.885 97 V CB 1.926 33.795 31.823 0.077 0.000 0.999 97 V HN 0.698 nan 8.190 nan 0.000 0.424 98 F N 2.852 122.726 119.950 -0.126 0.000 2.388 98 F HA 0.490 5.016 4.527 -0.001 0.000 0.358 98 F C 0.442 175.904 175.800 -0.564 0.000 1.122 98 F CA -0.544 57.256 58.000 -0.333 0.000 1.056 98 F CB 1.059 39.811 39.000 -0.414 0.000 1.155 98 F HN 0.348 nan 8.300 nan 0.000 0.461 99 C N 4.527 123.653 119.300 -0.289 0.000 2.347 99 C HA 0.558 5.017 4.460 -0.001 0.000 0.353 99 C C 0.042 174.862 174.990 -0.284 0.000 1.273 99 C CA -0.969 57.901 59.018 -0.248 0.000 1.861 99 C CB -0.899 26.792 27.740 -0.081 0.000 2.420 99 C HN 0.532 nan 8.230 nan 0.000 0.542 100 F N 1.151 121.155 119.950 0.089 0.000 2.403 100 F HA 0.375 4.901 4.527 -0.001 0.000 0.326 100 F C 1.958 177.787 175.800 0.049 0.000 1.081 100 F CA -0.744 57.295 58.000 0.065 0.000 1.041 100 F CB 0.686 39.722 39.000 0.060 0.000 1.234 100 F HN 0.676 nan 8.300 nan 0.000 0.503 101 T N -3.283 111.423 114.554 0.254 0.000 3.025 101 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 101 T C 0.876 175.648 174.700 0.119 0.000 1.126 101 T CA 1.228 63.413 62.100 0.141 0.000 1.105 101 T CB -0.527 68.404 68.868 0.104 0.000 0.884 101 T HN 0.615 nan 8.240 nan 0.000 0.522 102 D N 0.579 121.066 120.400 0.145 0.000 2.328 102 D HA 0.234 4.873 4.640 -0.001 0.000 0.221 102 D C 1.603 177.968 176.300 0.107 0.000 1.072 102 D CA 0.397 54.456 54.000 0.099 0.000 0.850 102 D CB -0.621 40.218 40.800 0.066 0.000 0.922 102 D HN 0.545 nan 8.370 nan 0.000 0.516 103 G N 0.187 109.065 108.800 0.130 0.000 2.199 103 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 103 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 103 G C 0.425 175.405 174.900 0.133 0.000 0.982 103 G CA 0.484 45.649 45.100 0.108 0.000 0.632 103 G HN 0.831 nan 8.290 nan 0.000 0.529 104 S N -0.040 115.781 115.700 0.201 0.000 2.713 104 S HA 0.797 5.266 4.470 -0.001 0.000 0.283 104 S C -0.263 174.533 174.600 0.326 0.000 1.161 104 S CA 0.298 58.643 58.200 0.242 0.000 0.999 104 S CB 2.012 65.359 63.200 0.245 0.000 1.039 104 S HN 1.135 nan 8.310 nan 0.000 0.548 105 E N -0.199 120.173 120.200 0.286 0.000 2.390 105 E HA 0.569 4.918 4.350 -0.001 0.000 0.277 105 E C -1.785 174.970 176.600 0.258 0.000 0.939 105 E CA -1.103 55.388 56.400 0.152 0.000 0.769 105 E CB 1.214 30.950 29.700 0.061 0.000 1.251 105 E HN 0.443 nan 8.360 nan 0.000 0.450 106 L N 1.687 123.035 121.223 0.208 0.000 2.265 106 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 106 L C -0.953 176.171 176.870 0.423 0.000 1.033 106 L CA -0.211 54.860 54.840 0.385 0.000 0.814 106 L CB 0.721 43.012 42.059 0.388 0.000 1.203 106 L HN 0.530 nan 8.230 nan 0.000 0.423 107 R N 4.642 125.374 120.500 0.387 0.000 2.393 107 R HA 0.340 4.680 4.340 -0.001 0.000 0.310 107 R C -1.557 174.941 176.300 0.330 0.000 0.968 107 R CA -0.646 55.642 56.100 0.312 0.000 0.867 107 R CB 1.628 32.032 30.300 0.173 0.000 1.124 107 R HN 0.634 nan 8.270 nan 0.000 0.450 108 Y N 3.028 123.404 120.300 0.126 0.000 2.342 108 Y HA 0.377 4.926 4.550 -0.001 0.000 0.338 108 Y C -0.537 175.313 175.900 -0.083 0.000 0.965 108 Y CA -0.671 57.352 58.100 -0.129 0.000 1.159 108 Y CB 0.904 39.291 38.460 -0.122 0.000 1.157 108 Y HN 0.402 nan 8.280 nan 0.000 0.486 109 R N 4.012 124.090 120.500 -0.703 0.000 2.589 109 R HA 0.365 4.705 4.340 -0.001 0.000 0.293 109 R C -1.604 174.252 176.300 -0.740 0.000 0.963 109 R CA -0.925 54.838 56.100 -0.562 0.000 0.905 109 R CB 1.427 31.542 30.300 -0.308 0.000 1.144 109 R HN 0.622 nan 8.270 nan 0.000 0.459 110 D N 2.332 122.482 120.400 -0.417 0.000 2.362 110 D HA 0.043 4.683 4.640 -0.001 0.000 0.232 110 D C 0.631 176.863 176.300 -0.113 0.000 1.329 110 D CA -0.235 53.620 54.000 -0.242 0.000 0.944 110 D CB 1.429 42.178 40.800 -0.085 0.000 1.471 110 D HN 0.206 nan 8.370 nan 0.000 0.533 111 V N 3.959 123.699 119.914 -0.290 0.000 2.324 111 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 111 V C 2.256 178.094 176.094 -0.426 0.000 1.060 111 V CA 1.771 63.750 62.300 -0.534 0.000 1.042 111 V CB -0.273 31.192 31.823 -0.598 0.000 0.650 111 V HN 0.494 nan 8.190 nan 0.000 0.450 112 R N -0.466 119.776 120.500 -0.430 0.000 2.299 112 R HA 0.090 4.429 4.340 -0.001 0.000 0.197 112 R C 0.813 176.826 176.300 -0.479 0.000 0.971 112 R CA 0.041 55.768 56.100 -0.622 0.000 1.030 112 R CB -0.069 29.574 30.300 -1.096 0.000 0.932 112 R HN 0.460 nan 8.270 nan 0.000 0.477 113 K N -0.872 119.395 120.400 -0.222 0.000 3.160 113 K HA -0.208 4.111 4.320 -0.001 0.000 0.280 113 K C 0.213 177.006 176.600 0.320 0.000 1.154 113 K CA 0.718 56.966 56.287 -0.064 0.000 0.822 113 K CB -1.742 30.508 32.500 -0.416 0.000 1.239 113 K HN 0.316 nan 8.250 nan 0.000 0.489 114 F N 0.343 120.347 119.950 0.091 0.000 2.698 114 F HA 0.023 4.550 4.527 -0.001 0.000 0.295 114 F C 1.996 177.912 175.800 0.193 0.000 1.124 114 F CA -0.274 57.802 58.000 0.128 0.000 1.426 114 F CB 0.346 39.407 39.000 0.103 0.000 1.120 114 F HN 0.215 nan 8.300 nan 0.000 0.583 115 G N 1.033 110.098 108.800 0.441 0.000 2.664 115 G HA2 0.304 4.263 3.960 -0.001 0.000 0.242 115 G HA3 0.304 4.263 3.960 -0.001 0.000 0.242 115 G C -0.265 174.805 174.900 0.283 0.000 1.225 115 G CA 0.036 45.377 45.100 0.402 0.000 0.849 115 G HN 0.144 nan 8.290 nan 0.000 0.581 116 T N -1.889 112.817 114.554 0.254 0.000 2.903 116 T HA 0.728 5.077 4.350 -0.001 0.000 0.299 116 T C -0.422 174.387 174.700 0.183 0.000 1.093 116 T CA -0.930 61.278 62.100 0.180 0.000 1.002 116 T CB 1.917 70.940 68.868 0.259 0.000 1.127 116 T HN 0.440 nan 8.240 nan 0.000 0.488 117 M N 1.917 121.541 119.600 0.039 0.000 2.326 117 M HA 0.447 4.927 4.480 -0.001 0.000 0.292 117 M C -1.641 174.683 176.300 0.039 0.000 1.081 117 M CA -0.573 54.818 55.300 0.151 0.000 0.919 117 M CB 2.350 35.023 32.600 0.122 0.000 1.634 117 M HN 0.809 nan 8.290 nan 0.000 0.451 118 H N 0.628 119.830 119.070 0.221 0.000 2.679 118 H HA 0.697 5.253 4.556 -0.001 0.000 0.360 118 H C -1.224 174.108 175.328 0.006 0.000 1.105 118 H CA -0.625 55.463 56.048 0.066 0.000 1.196 118 H CB 2.115 31.863 29.762 -0.024 0.000 1.636 118 H HN 0.340 nan 8.280 nan 0.000 0.531 119 V N 4.119 124.027 119.914 -0.009 0.000 2.487 119 V HA 0.419 4.538 4.120 -0.001 0.000 0.298 119 V C -1.127 174.849 176.094 -0.197 0.000 1.028 119 V CA -0.674 61.591 62.300 -0.058 0.000 0.860 119 V CB 0.638 32.401 31.823 -0.101 0.000 0.991 119 V HN 0.666 nan 8.190 nan 0.000 0.427 120 Y N 1.436 121.818 120.300 0.136 0.000 2.615 120 Y HA 0.748 5.298 4.550 -0.001 0.000 0.341 120 Y C 0.476 176.407 175.900 0.052 0.000 1.089 120 Y CA -0.939 57.215 58.100 0.090 0.000 1.049 120 Y CB 1.683 40.150 38.460 0.012 0.000 1.296 120 Y HN 0.710 nan 8.280 nan 0.000 0.470 121 A N 1.407 124.362 122.820 0.225 0.000 2.498 121 A HA 0.173 4.492 4.320 -0.001 0.000 0.239 121 A C 1.103 178.749 177.584 0.103 0.000 1.068 121 A CA -0.228 51.881 52.037 0.120 0.000 0.766 121 A CB 0.221 19.273 19.000 0.086 0.000 1.003 121 A HN 0.964 nan 8.150 nan 0.000 0.497 122 K N 0.957 121.398 120.400 0.069 0.000 2.077 122 K HA -0.222 4.098 4.320 -0.001 0.000 0.213 122 K C 1.741 178.354 176.600 0.022 0.000 1.051 122 K CA 1.973 58.289 56.287 0.049 0.000 0.929 122 K CB -0.093 32.427 32.500 0.032 0.000 0.715 122 K HN 0.918 nan 8.250 nan 0.000 0.451 123 E N 0.801 121.008 120.200 0.011 0.000 2.409 123 E HA -0.194 4.155 4.350 -0.001 0.000 0.198 123 E C 0.978 177.555 176.600 -0.038 0.000 1.024 123 E CA 1.127 57.520 56.400 -0.011 0.000 0.861 123 E CB 0.084 29.780 29.700 -0.007 0.000 0.788 123 E HN 0.339 nan 8.360 nan 0.000 0.521 124 E N 0.426 120.600 120.200 -0.043 0.000 2.389 124 E HA 0.202 4.551 4.350 -0.001 0.000 0.199 124 E C 1.919 178.374 176.600 -0.243 0.000 0.978 124 E CA 0.749 57.072 56.400 -0.128 0.000 0.912 124 E CB 0.204 29.837 29.700 -0.112 0.000 0.907 124 E HN 0.325 nan 8.360 nan 0.000 0.494 125 A N 2.114 124.856 122.820 -0.129 0.000 1.892 125 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 125 A C 1.687 179.155 177.584 -0.193 0.000 1.188 125 A CA 1.991 53.954 52.037 -0.123 0.000 0.631 125 A CB -0.415 18.612 19.000 0.045 0.000 0.822 125 A HN 0.052 nan 8.150 nan 0.000 0.447 126 D N -0.699 119.617 120.400 -0.140 0.000 2.312 126 D HA -0.078 4.561 4.640 -0.001 0.000 0.211 126 D C 1.699 177.903 176.300 -0.161 0.000 0.964 126 D CA 1.199 55.118 54.000 -0.136 0.000 0.877 126 D CB -0.209 40.538 40.800 -0.087 0.000 0.924 126 D HN 0.782 nan 8.370 nan 0.000 0.515 127 R N -0.114 120.272 120.500 -0.191 0.000 2.468 127 R HA 0.268 4.607 4.340 -0.001 0.000 0.280 127 R C 0.444 176.598 176.300 -0.243 0.000 0.963 127 R CA -0.360 55.632 56.100 -0.180 0.000 1.083 127 R CB 0.671 30.888 30.300 -0.139 0.000 1.200 127 R HN -0.178 nan 8.270 nan 0.000 0.541 128 R N 1.484 121.769 120.500 -0.358 0.000 2.854 128 R HA 0.485 4.824 4.340 -0.001 0.000 0.271 128 R C -2.756 173.328 176.300 -0.359 0.000 0.994 128 R CA -2.568 53.265 56.100 -0.445 0.000 0.945 128 R CB 1.522 31.271 30.300 -0.919 0.000 1.194 128 R HN -0.024 nan 8.270 nan 0.000 0.476 129 P HA 0.125 nan 4.420 nan 0.000 0.272 129 P C -2.035 175.079 177.300 -0.310 0.000 1.223 129 P CA -0.991 61.981 63.100 -0.214 0.000 0.784 129 P CB 0.710 32.349 31.700 -0.101 0.000 0.923 130 P HA 0.124 nan 4.420 nan 0.000 0.255 130 P C 1.316 178.328 177.300 -0.480 0.000 1.248 130 P CA 0.473 63.329 63.100 -0.406 0.000 0.807 130 P CB 0.317 31.795 31.700 -0.370 0.000 1.150 131 L N -0.567 120.361 121.223 -0.492 0.000 2.209 131 L HA 0.038 4.377 4.340 -0.001 0.000 0.207 131 L C 2.719 179.458 176.870 -0.219 0.000 1.094 131 L CA 0.970 55.572 54.840 -0.396 0.000 0.790 131 L CB -1.156 40.704 42.059 -0.332 0.000 0.932 131 L HN -0.084 nan 8.230 nan 0.000 0.447 132 A N 1.042 123.742 122.820 -0.201 0.000 1.903 132 A HA -0.317 4.003 4.320 -0.001 0.000 0.219 132 A C 2.255 179.784 177.584 -0.091 0.000 1.191 132 A CA 2.561 54.514 52.037 -0.141 0.000 0.638 132 A CB -0.806 18.106 19.000 -0.147 0.000 0.823 132 A HN 0.492 nan 8.150 nan 0.000 0.451 133 E N -0.470 119.684 120.200 -0.077 0.000 2.479 133 E HA 0.490 4.839 4.350 -0.001 0.000 0.193 133 E C 0.581 177.174 176.600 -0.012 0.000 1.049 133 E CA -0.056 56.322 56.400 -0.037 0.000 0.870 133 E CB -0.674 29.011 29.700 -0.025 0.000 0.944 133 E HN 0.653 nan 8.360 nan 0.000 0.492 134 L N 0.870 122.083 121.223 -0.017 0.000 2.485 134 L HA 0.386 4.725 4.340 -0.001 0.000 0.275 134 L C 1.424 178.308 176.870 0.023 0.000 1.207 134 L CA -0.308 54.545 54.840 0.022 0.000 0.855 134 L CB 0.907 42.984 42.059 0.030 0.000 1.114 134 L HN 0.384 nan 8.230 nan 0.000 0.485 135 G N 2.959 111.781 108.800 0.036 0.000 2.588 135 G HA2 0.339 4.298 3.960 -0.001 0.000 0.278 135 G HA3 0.339 4.298 3.960 -0.001 0.000 0.278 135 G C -2.408 172.512 174.900 0.033 0.000 1.307 135 G CA -0.839 44.282 45.100 0.035 0.000 1.016 135 G HN 0.451 nan 8.290 nan 0.000 0.503 136 P HA 0.132 nan 4.420 nan 0.000 0.272 136 P C -0.463 176.850 177.300 0.021 0.000 1.230 136 P CA -0.254 62.885 63.100 0.064 0.000 0.788 136 P CB 0.897 32.683 31.700 0.143 0.000 0.949 137 E N 2.701 122.925 120.200 0.041 0.000 2.324 137 E HA 0.051 4.400 4.350 -0.001 0.000 0.271 137 E C -1.283 175.340 176.600 0.039 0.000 1.028 137 E CA -1.601 54.809 56.400 0.017 0.000 0.890 137 E CB 0.348 30.063 29.700 0.025 0.000 1.004 137 E HN 0.368 nan 8.360 nan 0.000 0.431 138 P HA -0.117 nan 4.420 nan 0.000 0.220 138 P C 0.891 178.321 177.300 0.216 0.000 1.148 138 P CA 0.969 64.073 63.100 0.008 0.000 0.803 138 P CB 0.359 32.073 31.700 0.024 0.000 0.782 139 L N -0.231 121.048 121.223 0.093 0.000 2.728 139 L HA 0.153 4.492 4.340 -0.001 0.000 0.235 139 L C 1.086 178.010 176.870 0.091 0.000 1.197 139 L CA -0.184 54.703 54.840 0.078 0.000 0.992 139 L CB -0.328 41.732 42.059 0.002 0.000 1.263 139 L HN 0.037 nan 8.230 nan 0.000 0.484 140 S N -2.666 113.115 115.700 0.136 0.000 2.600 140 S HA 0.523 4.992 4.470 -0.001 0.000 0.300 140 S C -2.156 172.533 174.600 0.149 0.000 1.087 140 S CA -1.316 56.952 58.200 0.113 0.000 0.965 140 S CB 1.972 65.225 63.200 0.089 0.000 1.089 140 S HN -0.207 nan 8.310 nan 0.000 0.496 141 P HA 0.058 nan 4.420 nan 0.000 0.222 141 P C 1.364 178.719 177.300 0.091 0.000 1.147 141 P CA 1.352 64.501 63.100 0.082 0.000 0.790 141 P CB -0.170 31.558 31.700 0.047 0.000 0.780 142 A N -1.210 121.679 122.820 0.114 0.000 2.070 142 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 142 A C 0.954 178.663 177.584 0.207 0.000 1.159 142 A CA 0.612 52.722 52.037 0.122 0.000 0.656 142 A CB -1.332 17.733 19.000 0.109 0.000 0.800 142 A HN 0.277 nan 8.150 nan 0.000 0.453 143 F N 1.561 121.562 119.950 0.085 0.000 2.361 143 F HA 0.471 4.998 4.527 -0.000 0.000 0.364 143 F C 0.347 176.257 175.800 0.184 0.000 1.120 143 F CA -0.292 57.789 58.000 0.135 0.000 1.102 143 F CB 0.817 39.920 39.000 0.172 0.000 1.183 143 F HN 0.160 nan 8.300 nan 0.000 0.476 144 S N 4.824 120.287 115.700 -0.396 0.000 2.667 144 S HA 0.563 5.032 4.470 -0.001 0.000 0.292 144 S C -2.505 171.531 174.600 -0.940 0.000 1.126 144 S CA -1.510 56.266 58.200 -0.707 0.000 0.881 144 S CB 2.041 65.034 63.200 -0.344 0.000 1.132 144 S HN 0.323 nan 8.310 nan 0.000 0.492 145 P HA -0.012 nan 4.420 nan 0.000 0.216 145 P C 1.588 178.702 177.300 -0.310 0.000 1.150 145 P CA 2.065 64.814 63.100 -0.585 0.000 0.837 145 P CB -0.212 31.235 31.700 -0.422 0.000 0.786 146 A N -0.584 122.078 122.820 -0.263 0.000 1.908 146 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 146 A C 2.306 179.828 177.584 -0.103 0.000 1.181 146 A CA 1.929 53.877 52.037 -0.147 0.000 0.627 146 A CB -1.757 17.171 19.000 -0.121 0.000 0.818 146 A HN 0.043 nan 8.150 nan 0.000 0.445 147 V N -0.505 119.342 119.914 -0.112 0.000 2.490 147 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 147 V C 2.452 178.564 176.094 0.030 0.000 1.061 147 V CA 1.846 64.138 62.300 -0.014 0.000 1.064 147 V CB -0.700 31.158 31.823 0.058 0.000 0.670 147 V HN 0.555 nan 8.190 nan 0.000 0.461 148 L N 0.700 121.914 121.223 -0.015 0.000 2.072 148 L HA 0.040 4.379 4.340 -0.001 0.000 0.205 148 L C 2.480 179.360 176.870 0.016 0.000 1.079 148 L CA 2.193 57.067 54.840 0.056 0.000 0.752 148 L CB -0.936 41.141 42.059 0.029 0.000 0.906 148 L HN 0.210 nan 8.230 nan 0.000 0.436 149 A N -0.427 122.376 122.820 -0.028 0.000 1.902 149 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 149 A C 2.340 179.917 177.584 -0.010 0.000 1.181 149 A CA 2.132 54.155 52.037 -0.024 0.000 0.623 149 A CB -1.191 17.783 19.000 -0.044 0.000 0.818 149 A HN 0.514 nan 8.150 nan 0.000 0.443 150 E N -0.029 120.165 120.200 -0.010 0.000 2.097 150 E HA -0.274 4.075 4.350 -0.001 0.000 0.196 150 E C 2.135 178.740 176.600 0.009 0.000 1.000 150 E CA 1.797 58.197 56.400 -0.001 0.000 0.804 150 E CB -0.600 29.101 29.700 0.002 0.000 0.740 150 E HN 0.534 nan 8.360 nan 0.000 0.454 151 R N -0.701 119.811 120.500 0.021 0.000 2.127 151 R HA 0.299 4.638 4.340 -0.001 0.000 0.217 151 R C 2.679 178.990 176.300 0.018 0.000 1.074 151 R CA 1.117 57.232 56.100 0.024 0.000 0.991 151 R CB -0.694 29.630 30.300 0.039 0.000 0.895 151 R HN 0.491 nan 8.270 nan 0.000 0.450 152 A N 1.235 124.065 122.820 0.017 0.000 1.845 152 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 152 A C 1.763 179.349 177.584 0.004 0.000 1.195 152 A CA 1.723 53.766 52.037 0.011 0.000 0.616 152 A CB -0.754 18.251 19.000 0.008 0.000 0.832 152 A HN 0.165 nan 8.150 nan 0.000 0.443 153 V N -2.326 117.588 119.914 0.000 0.000 3.387 153 V HA 0.289 4.408 4.120 -0.001 0.000 0.353 153 V C 0.799 176.892 176.094 -0.001 0.000 1.193 153 V CA 1.483 63.781 62.300 -0.003 0.000 1.379 153 V CB -1.006 30.813 31.823 -0.007 0.000 1.157 153 V HN 0.368 nan 8.190 nan 0.000 0.431 154 K N -0.916 119.485 120.400 0.002 0.000 2.588 154 K HA 0.277 4.596 4.320 -0.001 0.000 0.216 154 K C 0.506 177.109 176.600 0.004 0.000 1.382 154 K CA 0.588 56.877 56.287 0.003 0.000 1.008 154 K CB 0.624 33.127 32.500 0.005 0.000 1.138 154 K HN 0.751 nan 8.250 nan 0.000 0.619 155 T N -0.236 114.321 114.554 0.005 0.000 2.906 155 T HA 0.350 4.699 4.350 -0.001 0.000 0.295 155 T C 0.398 175.100 174.700 0.004 0.000 1.075 155 T CA 0.132 62.236 62.100 0.006 0.000 1.005 155 T CB 2.049 70.923 68.868 0.009 0.000 1.136 155 T HN 0.151 nan 8.240 nan 0.000 0.498 156 K N 1.827 122.229 120.400 0.003 0.000 2.360 156 K HA 0.286 4.605 4.320 -0.001 0.000 0.196 156 K C 0.932 177.533 176.600 0.002 0.000 1.049 156 K CA -0.205 56.083 56.287 0.001 0.000 1.049 156 K CB -0.663 31.837 32.500 0.001 0.000 0.881 156 K HN 0.861 nan 8.250 nan 0.000 0.542 157 R N 1.561 122.064 120.500 0.005 0.000 2.827 157 R HA 0.191 4.531 4.340 -0.001 0.000 0.269 157 R C 0.331 176.634 176.300 0.005 0.000 1.048 157 R CA 0.269 56.373 56.100 0.006 0.000 1.173 157 R CB -0.146 30.160 30.300 0.010 0.000 1.070 157 R HN 0.295 nan 8.270 nan 0.000 0.498 158 S N 0.279 115.981 115.700 0.004 0.000 2.566 158 S HA -0.076 4.393 4.470 -0.001 0.000 0.280 158 S C 1.141 175.746 174.600 0.008 0.000 1.343 158 S CA -0.336 57.865 58.200 0.002 0.000 1.036 158 S CB 1.464 64.665 63.200 0.001 0.000 0.866 158 S HN 0.600 nan 8.310 nan 0.000 0.526 159 V N 2.751 122.668 119.914 0.006 0.000 2.594 159 V HA -0.137 3.982 4.120 -0.001 0.000 0.253 159 V C 2.490 178.596 176.094 0.020 0.000 1.069 159 V CA 2.409 64.716 62.300 0.011 0.000 1.082 159 V CB -0.957 30.871 31.823 0.009 0.000 0.680 159 V HN 1.071 nan 8.190 nan 0.000 0.469 160 K N 0.106 120.523 120.400 0.028 0.000 2.057 160 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 160 K C 2.149 178.777 176.600 0.045 0.000 1.050 160 K CA 1.566 57.881 56.287 0.047 0.000 0.935 160 K CB -0.498 32.038 32.500 0.059 0.000 0.715 160 K HN 0.511 nan 8.250 nan 0.000 0.439 161 A N 1.256 124.097 122.820 0.036 0.000 1.933 161 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 161 A C 2.074 179.678 177.584 0.033 0.000 1.175 161 A CA 1.459 53.517 52.037 0.036 0.000 0.628 161 A CB -0.663 18.353 19.000 0.028 0.000 0.814 161 A HN 0.413 nan 8.150 nan 0.000 0.444 162 L N -0.876 120.362 121.223 0.025 0.000 2.017 162 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 162 L C 2.068 178.946 176.870 0.014 0.000 1.073 162 L CA 1.706 56.559 54.840 0.021 0.000 0.745 162 L CB -0.439 41.631 42.059 0.019 0.000 0.894 162 L HN 0.263 nan 8.230 nan 0.000 0.432 163 L N -0.889 120.335 121.223 0.001 0.000 2.275 163 L HA -0.110 4.229 4.340 -0.001 0.000 0.215 163 L C 2.215 179.095 176.870 0.017 0.000 1.119 163 L CA 1.390 56.204 54.840 -0.042 0.000 0.790 163 L CB -0.816 41.195 42.059 -0.079 0.000 0.919 163 L HN 0.260 nan 8.230 nan 0.000 0.443 164 L N -1.198 120.059 121.223 0.056 0.000 2.418 164 L HA -0.012 4.327 4.340 -0.001 0.000 0.218 164 L C 0.590 177.506 176.870 0.076 0.000 1.125 164 L CA 0.032 54.924 54.840 0.087 0.000 0.835 164 L CB -0.177 41.932 42.059 0.084 0.000 0.953 164 L HN 0.140 nan 8.230 nan 0.000 0.454 165 D N 0.643 121.075 120.400 0.055 0.000 2.344 165 D HA -0.034 4.605 4.640 -0.001 0.000 0.253 165 D C 0.985 177.319 176.300 0.057 0.000 1.255 165 D CA 0.052 54.083 54.000 0.051 0.000 0.894 165 D CB 1.089 41.912 40.800 0.038 0.000 1.067 165 D HN 0.064 nan 8.370 nan 0.000 0.492 166 Q N 1.836 121.681 119.800 0.074 0.000 2.364 166 Q HA -0.101 4.238 4.340 -0.001 0.000 0.209 166 Q C 1.790 177.830 176.000 0.067 0.000 0.977 166 Q CA 1.020 56.876 55.803 0.088 0.000 0.885 166 Q CB -0.390 28.425 28.738 0.128 0.000 0.941 166 Q HN 0.661 nan 8.270 nan 0.000 0.464 167 T N -3.531 111.054 114.554 0.052 0.000 3.067 167 T HA 0.051 4.400 4.350 -0.001 0.000 0.261 167 T C 1.903 176.626 174.700 0.038 0.000 1.110 167 T CA 0.530 62.653 62.100 0.039 0.000 1.113 167 T CB -0.102 68.785 68.868 0.030 0.000 0.917 167 T HN -0.010 nan 8.240 nan 0.000 0.499 168 V N 0.577 120.514 119.914 0.038 0.000 2.302 168 V HA 0.278 4.397 4.120 -0.001 0.000 0.243 168 V C 1.117 177.233 176.094 0.036 0.000 1.036 168 V CA 0.896 63.223 62.300 0.045 0.000 1.020 168 V CB 0.240 32.087 31.823 0.040 0.000 0.657 168 V HN 0.511 nan 8.190 nan 0.000 0.453 169 V N -1.025 118.874 119.914 -0.024 0.000 2.969 169 V HA 0.814 4.933 4.120 -0.001 0.000 0.304 169 V C -1.250 174.820 176.094 -0.039 0.000 1.192 169 V CA -0.303 61.913 62.300 -0.140 0.000 0.962 169 V CB 1.812 33.330 31.823 -0.509 0.000 1.045 169 V HN 0.314 nan 8.190 nan 0.000 0.428 170 A N 3.849 126.658 122.820 -0.018 0.000 2.290 170 A HA 0.842 5.161 4.320 -0.001 0.000 0.310 170 A C 1.073 178.688 177.584 0.052 0.000 1.202 170 A CA 0.438 52.509 52.037 0.056 0.000 0.837 170 A CB 0.925 19.968 19.000 0.072 0.000 1.139 170 A HN 2.553 nan 8.150 nan 0.000 0.509 171 G N 1.032 109.872 108.800 0.067 0.000 2.480 171 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.193 171 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.193 171 G C -0.105 174.709 174.900 -0.143 0.000 1.004 171 G CA -0.374 44.682 45.100 -0.074 0.000 0.696 171 G HN 0.556 nan 8.290 nan 0.000 0.478 172 F N 2.038 121.966 119.950 -0.037 0.000 2.396 172 F HA 0.653 5.179 4.527 -0.002 0.000 0.343 172 F C 1.144 176.972 175.800 0.047 0.000 1.104 172 F CA 0.485 58.502 58.000 0.028 0.000 1.161 172 F CB 1.658 40.670 39.000 0.021 0.000 1.146 172 F HN 0.277 nan 8.300 nan 0.000 0.522 173 G N 1.367 110.287 108.800 0.201 0.000 3.175 173 G HA2 0.140 4.099 3.960 -0.001 0.000 0.255 173 G HA3 0.140 4.099 3.960 -0.001 0.000 0.255 173 G C 0.354 175.296 174.900 0.070 0.000 1.352 173 G CA -0.632 44.525 45.100 0.095 0.000 1.037 173 G HN 0.472 nan 8.290 nan 0.000 0.556 174 N N -0.881 117.830 118.700 0.019 0.000 2.149 174 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 174 N C 2.193 177.679 175.510 -0.041 0.000 1.019 174 N CA 1.241 54.328 53.050 0.061 0.000 0.857 174 N CB -0.175 38.395 38.487 0.138 0.000 0.997 174 N HN 0.487 nan 8.380 nan 0.000 0.426 175 I N -1.070 119.240 120.570 -0.433 0.000 2.133 175 I HA -0.275 3.894 4.170 -0.001 0.000 0.238 175 I C 1.383 177.274 176.117 -0.376 0.000 1.074 175 I CA 1.118 61.972 61.300 -0.742 0.000 1.342 175 I CB -0.502 36.736 38.000 -1.270 0.000 1.053 175 I HN 0.165 nan 8.210 nan 0.000 0.404 176 Y N 0.068 120.366 120.300 -0.004 0.000 2.421 176 Y HA -0.121 4.428 4.550 -0.001 0.000 0.292 176 Y C 2.514 178.600 175.900 0.311 0.000 1.136 176 Y CA 0.356 58.534 58.100 0.129 0.000 1.255 176 Y CB -0.414 38.021 38.460 -0.043 0.000 0.991 176 Y HN -0.067 nan 8.280 nan 0.000 0.552 177 V N -0.031 120.100 119.914 0.361 0.000 2.323 177 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 177 V C 1.660 177.910 176.094 0.260 0.000 1.041 177 V CA 2.000 64.473 62.300 0.289 0.000 1.025 177 V CB -0.443 31.505 31.823 0.208 0.000 0.656 177 V HN 0.313 nan 8.190 nan 0.000 0.451 178 D N -0.281 120.278 120.400 0.266 0.000 2.117 178 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 178 D C 2.306 178.811 176.300 0.342 0.000 0.987 178 D CA 1.012 55.199 54.000 0.312 0.000 0.829 178 D CB -0.163 40.870 40.800 0.388 0.000 0.961 178 D HN 0.372 nan 8.370 nan 0.000 0.460 179 E N 0.301 120.706 120.200 0.342 0.000 2.077 179 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 179 E C 2.232 179.095 176.600 0.439 0.000 0.989 179 E CA 0.589 57.243 56.400 0.423 0.000 0.800 179 E CB -0.298 29.680 29.700 0.463 0.000 0.746 179 E HN 0.135 nan 8.360 nan 0.000 0.452 180 S N 1.092 117.018 115.700 0.377 0.000 2.368 180 S HA -0.071 4.399 4.470 -0.001 0.000 0.225 180 S C 2.170 176.898 174.600 0.213 0.000 1.030 180 S CA 0.695 59.072 58.200 0.294 0.000 0.999 180 S CB -0.198 63.157 63.200 0.260 0.000 0.844 180 S HN 0.171 nan 8.310 nan 0.000 0.459 181 L N 0.004 121.355 121.223 0.214 0.000 2.093 181 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 181 L C 2.223 179.190 176.870 0.163 0.000 1.085 181 L CA 1.216 56.151 54.840 0.158 0.000 0.755 181 L CB -0.471 41.682 42.059 0.158 0.000 0.904 181 L HN 0.293 nan 8.230 nan 0.000 0.435 182 F N 1.079 121.105 119.950 0.128 0.000 2.075 182 F HA -0.198 4.329 4.527 -0.001 0.000 0.297 182 F C 2.650 178.457 175.800 0.011 0.000 1.113 182 F CA 1.468 59.522 58.000 0.090 0.000 1.218 182 F CB -0.204 38.870 39.000 0.123 0.000 0.984 182 F HN -0.167 nan 8.300 nan 0.000 0.472 183 R N 0.168 120.685 120.500 0.029 0.000 2.159 183 R HA -0.078 4.261 4.340 -0.001 0.000 0.237 183 R C 2.136 178.342 176.300 -0.157 0.000 1.131 183 R CA 1.076 57.105 56.100 -0.119 0.000 0.982 183 R CB -0.654 29.729 30.300 0.139 0.000 0.868 183 R HN 0.405 nan 8.270 nan 0.000 0.453 184 A N 0.004 122.776 122.820 -0.079 0.000 2.238 184 A HA 0.245 4.564 4.320 -0.001 0.000 0.210 184 A C 1.318 178.838 177.584 -0.107 0.000 1.179 184 A CA 0.559 52.558 52.037 -0.063 0.000 0.827 184 A CB 0.074 19.072 19.000 -0.003 0.000 0.856 184 A HN 0.388 nan 8.150 nan 0.000 0.488 185 G N -0.446 108.242 108.800 -0.187 0.000 2.198 185 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 185 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 185 G C -0.106 174.748 174.900 -0.078 0.000 1.042 185 G CA 0.505 45.498 45.100 -0.178 0.000 0.791 185 G HN 0.518 nan 8.290 nan 0.000 0.502 186 I N 0.148 120.696 120.570 -0.036 0.000 2.436 186 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 186 I C 0.828 176.953 176.117 0.013 0.000 1.010 186 I CA -1.121 60.173 61.300 -0.009 0.000 1.098 186 I CB 1.656 39.656 38.000 -0.001 0.000 1.266 186 I HN -0.063 nan 8.210 nan 0.000 0.434 187 L N 8.041 129.256 121.223 -0.013 0.000 2.453 187 L HA 0.131 4.470 4.340 -0.001 0.000 0.272 187 L C -0.992 175.846 176.870 -0.053 0.000 1.182 187 L CA -1.054 53.753 54.840 -0.056 0.000 0.858 187 L CB 0.543 42.531 42.059 -0.118 0.000 1.120 187 L HN 0.442 nan 8.230 nan 0.000 0.474 188 P HA -0.115 nan 4.420 nan 0.000 0.220 188 P C 1.123 178.396 177.300 -0.045 0.000 1.148 188 P CA 1.174 64.263 63.100 -0.018 0.000 0.803 188 P CB 0.225 31.942 31.700 0.028 0.000 0.782 189 G N -0.415 108.323 108.800 -0.103 0.000 2.920 189 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.208 189 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.208 189 G C 0.876 175.744 174.900 -0.055 0.000 1.159 189 G CA -0.297 44.756 45.100 -0.078 0.000 0.784 189 G HN 0.230 nan 8.290 nan 0.000 0.535 190 R N 0.822 121.291 120.500 -0.051 0.000 2.537 190 R HA 0.187 4.526 4.340 -0.001 0.000 0.280 190 R C -2.483 173.806 176.300 -0.019 0.000 1.058 190 R CA -1.397 54.682 56.100 -0.034 0.000 1.057 190 R CB 0.363 30.645 30.300 -0.031 0.000 0.973 190 R HN 0.028 nan 8.270 nan 0.000 0.438 191 P HA -0.064 nan 4.420 nan 0.000 0.264 191 P C -0.067 177.229 177.300 -0.006 0.000 1.193 191 P CA 0.369 63.464 63.100 -0.009 0.000 0.763 191 P CB 0.930 32.625 31.700 -0.009 0.000 0.810 192 A N 4.800 127.619 122.820 -0.001 0.000 1.948 192 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 192 A C 2.016 179.599 177.584 -0.001 0.000 1.177 192 A CA 2.136 54.174 52.037 0.002 0.000 0.636 192 A CB -1.461 17.544 19.000 0.007 0.000 0.815 192 A HN 0.546 nan 8.150 nan 0.000 0.449 193 A N -0.007 122.812 122.820 -0.002 0.000 2.209 193 A HA 0.107 4.426 4.320 -0.001 0.000 0.212 193 A C 2.188 179.768 177.584 -0.006 0.000 1.158 193 A CA 1.605 53.640 52.037 -0.003 0.000 0.742 193 A CB -0.650 18.349 19.000 -0.003 0.000 0.790 193 A HN 0.959 nan 8.150 nan 0.000 0.472 194 S N -1.126 114.570 115.700 -0.007 0.000 2.524 194 S HA 0.248 4.717 4.470 -0.001 0.000 0.216 194 S C 0.324 174.918 174.600 -0.010 0.000 0.987 194 S CA -0.304 57.891 58.200 -0.009 0.000 0.909 194 S CB -0.451 62.742 63.200 -0.011 0.000 0.781 194 S HN 0.158 nan 8.310 nan 0.000 0.521 195 L N 3.809 125.027 121.223 -0.009 0.000 2.416 195 L HA 0.345 4.685 4.340 -0.001 0.000 0.272 195 L C 0.892 177.755 176.870 -0.012 0.000 1.161 195 L CA 0.194 55.028 54.840 -0.010 0.000 0.845 195 L CB 0.766 42.821 42.059 -0.007 0.000 1.119 195 L HN 0.393 nan 8.230 nan 0.000 0.464 196 S N 1.237 116.929 115.700 -0.013 0.000 2.645 196 S HA 0.507 4.976 4.470 -0.001 0.000 0.266 196 S C 1.401 175.990 174.600 -0.018 0.000 1.258 196 S CA -0.143 58.047 58.200 -0.015 0.000 0.990 196 S CB 0.786 63.977 63.200 -0.015 0.000 0.967 196 S HN 0.769 nan 8.310 nan 0.000 0.556 197 S N 0.645 116.332 115.700 -0.021 0.000 2.383 197 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 197 S C 1.917 176.501 174.600 -0.027 0.000 1.030 197 S CA 1.898 60.081 58.200 -0.028 0.000 1.002 197 S CB -0.854 62.329 63.200 -0.029 0.000 0.829 197 S HN 0.698 nan 8.310 nan 0.000 0.467 198 K N 0.639 121.026 120.400 -0.022 0.000 2.057 198 K HA -0.066 4.253 4.320 -0.001 0.000 0.207 198 K C 2.015 178.606 176.600 -0.016 0.000 1.049 198 K CA 1.643 57.918 56.287 -0.019 0.000 0.931 198 K CB -0.676 31.813 32.500 -0.018 0.000 0.714 198 K HN 0.786 nan 8.250 nan 0.000 0.440 199 E N -0.206 119.984 120.200 -0.016 0.000 2.106 199 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 199 E C 2.103 178.700 176.600 -0.006 0.000 0.984 199 E CA 1.361 57.753 56.400 -0.012 0.000 0.806 199 E CB -0.120 29.572 29.700 -0.013 0.000 0.750 199 E HN 0.313 nan 8.360 nan 0.000 0.458 200 I N 1.409 121.973 120.570 -0.011 0.000 2.226 200 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 200 I C 2.777 178.892 176.117 -0.004 0.000 1.100 200 I CA 1.831 63.125 61.300 -0.010 0.000 1.374 200 I CB -1.499 36.484 38.000 -0.029 0.000 1.057 200 I HN 0.185 nan 8.210 nan 0.000 0.413 201 E N 1.072 121.261 120.200 -0.017 0.000 2.077 201 E HA -0.277 4.072 4.350 -0.001 0.000 0.193 201 E C 2.299 178.922 176.600 0.037 0.000 0.989 201 E CA 1.637 58.031 56.400 -0.009 0.000 0.800 201 E CB -0.715 28.970 29.700 -0.027 0.000 0.746 201 E HN 0.345 nan 8.360 nan 0.000 0.452 202 R N -0.244 120.268 120.500 0.019 0.000 2.075 202 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 202 R C 2.251 178.571 176.300 0.034 0.000 1.126 202 R CA 1.461 57.574 56.100 0.020 0.000 0.963 202 R CB -0.816 29.483 30.300 -0.002 0.000 0.858 202 R HN 0.441 nan 8.270 nan 0.000 0.435 203 L N 0.041 121.285 121.223 0.035 0.000 2.017 203 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 203 L C 2.163 179.069 176.870 0.060 0.000 1.073 203 L CA 2.492 57.357 54.840 0.042 0.000 0.745 203 L CB -0.988 41.092 42.059 0.034 0.000 0.894 203 L HN 0.468 nan 8.230 nan 0.000 0.432 204 H N -0.810 118.243 119.070 -0.029 0.000 2.319 204 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 204 H C 2.263 177.597 175.328 0.010 0.000 1.092 204 H CA 2.116 58.124 56.048 -0.067 0.000 1.302 204 H CB -0.087 29.532 29.762 -0.238 0.000 1.373 204 H HN 0.401 nan 8.280 nan 0.000 0.497 205 E N 0.242 120.453 120.200 0.019 0.000 2.058 205 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 205 E C 2.100 178.699 176.600 -0.001 0.000 0.997 205 E CA 1.555 57.956 56.400 0.002 0.000 0.801 205 E CB -0.263 29.472 29.700 0.058 0.000 0.746 205 E HN 0.685 nan 8.360 nan 0.000 0.450 206 E N -0.354 119.868 120.200 0.036 0.000 2.152 206 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 206 E C 2.245 178.923 176.600 0.129 0.000 0.983 206 E CA 1.200 57.651 56.400 0.085 0.000 0.818 206 E CB -0.425 29.330 29.700 0.092 0.000 0.758 206 E HN 0.518 nan 8.360 nan 0.000 0.467 207 M N 0.066 119.731 119.600 0.110 0.000 2.086 207 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 207 M C 2.353 178.828 176.300 0.293 0.000 1.067 207 M CA 1.122 56.558 55.300 0.225 0.000 1.116 207 M CB -0.200 32.425 32.600 0.042 0.000 1.348 207 M HN -0.059 nan 8.290 nan 0.000 0.407 208 V N 0.191 120.170 119.914 0.107 0.000 2.358 208 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 208 V C 2.578 178.695 176.094 0.038 0.000 1.047 208 V CA 1.938 64.277 62.300 0.065 0.000 1.035 208 V CB -1.187 30.596 31.823 -0.067 0.000 0.658 208 V HN 0.508 nan 8.190 nan 0.000 0.452 209 A N -0.205 122.643 122.820 0.047 0.000 1.873 209 A HA -0.203 4.116 4.320 -0.001 0.000 0.215 209 A C 2.412 180.031 177.584 0.058 0.000 1.186 209 A CA 2.461 54.530 52.037 0.055 0.000 0.616 209 A CB -0.979 18.069 19.000 0.080 0.000 0.823 209 A HN 0.489 nan 8.150 nan 0.000 0.442 210 T N -0.017 114.600 114.554 0.105 0.000 2.708 210 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 210 T C 1.828 176.392 174.700 -0.227 0.000 1.037 210 T CA 1.605 63.764 62.100 0.098 0.000 1.146 210 T CB -0.333 68.689 68.868 0.257 0.000 0.865 210 T HN 0.296 nan 8.240 nan 0.000 0.435 211 I N 1.416 121.826 120.570 -0.266 0.000 2.286 211 I HA -0.016 4.153 4.170 -0.001 0.000 0.248 211 I C 2.483 178.333 176.117 -0.446 0.000 1.115 211 I CA 1.046 61.993 61.300 -0.588 0.000 1.392 211 I CB -0.782 36.862 38.000 -0.594 0.000 1.065 211 I HN 0.285 nan 8.210 nan 0.000 0.418 212 G N -0.647 108.014 108.800 -0.232 0.000 2.402 212 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 212 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 212 G C 1.557 176.362 174.900 -0.158 0.000 1.162 212 G CA 0.664 45.667 45.100 -0.161 0.000 0.777 212 G HN 0.457 nan 8.290 nan 0.000 0.539 213 E N 0.553 120.676 120.200 -0.129 0.000 2.110 213 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 213 E C 2.900 179.416 176.600 -0.140 0.000 0.988 213 E CA 0.713 57.091 56.400 -0.036 0.000 0.804 213 E CB -0.160 29.634 29.700 0.157 0.000 0.745 213 E HN 0.409 nan 8.360 nan 0.000 0.458 214 A N 0.962 123.423 122.820 -0.599 0.000 1.933 214 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 214 A C 2.490 179.856 177.584 -0.363 0.000 1.175 214 A CA 1.031 52.554 52.037 -0.856 0.000 0.628 214 A CB -0.589 17.553 19.000 -1.430 0.000 0.814 214 A HN 0.112 nan 8.150 nan 0.000 0.444 215 V N 0.084 119.798 119.914 -0.333 0.000 2.343 215 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 215 V C 2.641 178.685 176.094 -0.085 0.000 1.051 215 V CA 1.984 64.167 62.300 -0.196 0.000 1.036 215 V CB -0.637 31.073 31.823 -0.187 0.000 0.654 215 V HN 0.512 nan 8.190 nan 0.000 0.451 216 M N -0.303 119.260 119.600 -0.063 0.000 2.213 216 M HA -0.101 4.378 4.480 -0.001 0.000 0.263 216 M C 1.973 178.300 176.300 0.045 0.000 1.062 216 M CA 1.386 56.683 55.300 -0.005 0.000 1.105 216 M CB -0.996 31.604 32.600 0.000 0.000 1.385 216 M HN 0.258 nan 8.290 nan 0.000 0.417 217 K N -0.300 120.152 120.400 0.088 0.000 2.417 217 K HA 0.364 4.683 4.320 -0.001 0.000 0.196 217 K C 1.168 177.868 176.600 0.167 0.000 1.023 217 K CA 0.542 56.933 56.287 0.174 0.000 1.122 217 K CB -0.754 31.951 32.500 0.342 0.000 0.850 217 K HN 0.729 nan 8.250 nan 0.000 0.521 218 G N 0.459 109.323 108.800 0.108 0.000 2.160 218 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.251 218 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.251 218 G C 0.597 175.630 174.900 0.222 0.000 1.008 218 G CA 0.206 45.389 45.100 0.139 0.000 0.724 218 G HN 1.157 nan 8.290 nan 0.000 0.514 219 G N -1.792 107.077 108.800 0.115 0.000 2.760 219 G HA2 0.274 4.233 3.960 -0.001 0.000 0.246 219 G HA3 0.274 4.233 3.960 -0.001 0.000 0.246 219 G C -0.140 174.886 174.900 0.210 0.000 1.359 219 G CA 0.155 45.284 45.100 0.049 0.000 0.861 219 G HN 1.657 nan 8.290 nan 0.000 0.541 220 S N -0.040 115.716 115.700 0.092 0.000 2.449 220 S HA 0.691 5.160 4.470 -0.001 0.000 0.310 220 S C 0.051 174.756 174.600 0.174 0.000 1.096 220 S CA -0.195 58.095 58.200 0.150 0.000 1.095 220 S CB 1.757 64.999 63.200 0.071 0.000 1.007 220 S HN 0.865 nan 8.310 nan 0.000 0.474 221 T N 2.837 117.509 114.554 0.198 0.000 2.853 221 T HA 0.312 4.661 4.350 -0.001 0.000 0.317 221 T C 1.125 175.857 174.700 0.054 0.000 1.059 221 T CA -0.492 61.726 62.100 0.196 0.000 0.954 221 T CB 0.478 69.418 68.868 0.120 0.000 0.994 221 T HN 0.556 nan 8.240 nan 0.000 0.479 222 V N 0.939 120.885 119.914 0.053 0.000 3.612 222 V HA 0.294 4.413 4.120 -0.001 0.000 0.268 222 V C 1.457 177.576 176.094 0.043 0.000 1.365 222 V CA -0.086 62.236 62.300 0.037 0.000 1.044 222 V CB 0.278 32.147 31.823 0.076 0.000 0.820 222 V HN 0.472 nan 8.190 nan 0.000 0.444 223 R N -0.051 120.478 120.500 0.047 0.000 3.609 223 R HA 0.632 4.972 4.340 -0.001 0.000 0.149 223 R C 1.833 178.144 176.300 0.019 0.000 0.948 223 R CA 1.367 57.485 56.100 0.030 0.000 1.014 223 R CB -0.767 29.551 30.300 0.031 0.000 1.404 223 R HN 0.658 nan 8.270 nan 0.000 0.493 224 T N -1.112 113.462 114.554 0.034 0.000 3.252 224 T HA 0.314 4.663 4.350 -0.001 0.000 0.295 224 T C 0.032 174.741 174.700 0.014 0.000 0.897 224 T CA -0.315 61.790 62.100 0.007 0.000 0.905 224 T CB -0.093 nan 68.868 nan 0.000 1.202 224 T HN 0.288 nan 8.240 nan 0.000 0.592 225 Y N 3.146 123.429 120.300 -0.028 0.000 2.610 225 Y HA 0.421 4.970 4.550 -0.001 0.000 0.332 225 Y C 0.073 175.970 175.900 -0.006 0.000 1.201 225 Y CA 0.048 58.137 58.100 -0.018 0.000 1.465 225 Y CB 0.587 39.036 38.460 -0.018 0.000 1.283 225 Y HN 0.422 nan 8.280 nan 0.000 0.563 226 V N 3.051 122.345 119.914 -1.034 0.000 3.216 226 V HA 0.496 4.615 4.120 -0.001 0.000 0.302 226 V C -0.950 174.689 176.094 -0.758 0.000 1.286 226 V CA -1.079 60.712 62.300 -0.848 0.000 1.048 226 V CB 1.429 33.052 31.823 -0.335 0.000 1.081 226 V HN 1.009 nan 8.190 nan 0.000 0.442 227 N N 0.309 118.753 118.700 -0.426 0.000 2.285 227 N HA 0.222 4.961 4.740 -0.001 0.000 0.262 227 N C 0.890 176.358 175.510 -0.070 0.000 1.299 227 N CA 0.548 53.503 53.050 -0.159 0.000 0.930 227 N CB -0.408 38.049 38.487 -0.050 0.000 1.157 227 N HN 0.710 nan 8.380 nan 0.000 0.532 228 T N -0.919 113.643 114.554 0.012 0.000 2.849 228 T HA -0.135 4.214 4.350 -0.001 0.000 0.270 228 T C 0.887 175.603 174.700 0.027 0.000 1.066 228 T CA 1.473 63.603 62.100 0.050 0.000 1.130 228 T CB -0.306 68.606 68.868 0.074 0.000 0.864 228 T HN 0.466 nan 8.240 nan 0.000 0.481 229 Q N -0.027 119.775 119.800 0.003 0.000 2.322 229 Q HA 0.384 4.723 4.340 -0.001 0.000 0.203 229 Q C 1.532 177.520 176.000 -0.020 0.000 0.923 229 Q CA 0.385 56.188 55.803 -0.000 0.000 0.949 229 Q CB -0.097 28.642 28.738 0.001 0.000 1.039 229 Q HN 0.519 nan 8.270 nan 0.000 0.496 230 G N 0.245 109.018 108.800 -0.044 0.000 2.148 230 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.254 230 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.254 230 G C -0.337 174.516 174.900 -0.080 0.000 0.981 230 G CA 0.023 45.084 45.100 -0.065 0.000 0.670 230 G HN 0.392 nan 8.290 nan 0.000 0.528 231 E N 0.697 120.849 120.200 -0.080 0.000 2.194 231 E HA 0.573 4.923 4.350 -0.001 0.000 0.284 231 E C 0.771 177.303 176.600 -0.113 0.000 1.035 231 E CA 0.030 56.390 56.400 -0.066 0.000 0.836 231 E CB 1.223 30.904 29.700 -0.031 0.000 1.070 231 E HN 0.586 nan 8.360 nan 0.000 0.401 232 A N 3.036 125.805 122.820 -0.085 0.000 2.386 232 A HA 0.464 4.784 4.320 -0.001 0.000 0.248 232 A C 0.711 178.299 177.584 0.007 0.000 1.082 232 A CA 0.164 52.150 52.037 -0.086 0.000 0.789 232 A CB 0.498 19.480 19.000 -0.031 0.000 1.025 232 A HN 0.688 nan 8.150 nan 0.000 0.490 233 G N -0.783 108.077 108.800 0.100 0.000 2.588 233 G HA2 0.417 4.377 3.960 -0.001 0.000 0.278 233 G HA3 0.417 4.377 3.960 -0.001 0.000 0.278 233 G C 0.722 175.716 174.900 0.157 0.000 1.307 233 G CA 0.531 45.755 45.100 0.207 0.000 1.016 233 G HN 1.389 nan 8.290 nan 0.000 0.503 234 T N -3.691 110.981 114.554 0.198 0.000 3.144 234 T HA 0.133 4.482 4.350 -0.001 0.000 0.290 234 T C 1.342 176.164 174.700 0.203 0.000 0.966 234 T CA -0.179 62.033 62.100 0.188 0.000 0.907 234 T CB -0.164 68.872 68.868 0.280 0.000 1.152 234 T HN 0.266 nan 8.240 nan 0.000 0.532 235 F N 3.240 123.262 119.950 0.120 0.000 2.365 235 F HA -0.036 4.490 4.527 -0.002 0.000 0.300 235 F C 2.648 178.475 175.800 0.045 0.000 1.090 235 F CA 1.165 59.272 58.000 0.179 0.000 1.408 235 F CB 0.093 39.190 39.000 0.162 0.000 1.060 235 F HN 0.185 nan 8.300 nan 0.000 0.534 236 Q N -0.477 119.271 119.800 -0.087 0.000 2.297 236 Q HA -0.250 4.089 4.340 -0.001 0.000 0.208 236 Q C 1.140 176.911 176.000 -0.383 0.000 0.981 236 Q CA 1.676 57.340 55.803 -0.232 0.000 0.876 236 Q CB -1.232 27.350 28.738 -0.260 0.000 0.921 236 Q HN 0.509 nan 8.270 nan 0.000 0.446 237 H N 0.004 118.897 119.070 -0.296 0.000 2.555 237 H HA 0.075 4.630 4.556 -0.001 0.000 0.269 237 H C 0.539 175.429 175.328 -0.729 0.000 0.988 237 H CA 0.799 56.566 56.048 -0.468 0.000 1.178 237 H CB 0.204 29.663 29.762 -0.505 0.000 1.373 237 H HN 0.488 nan 8.280 nan 0.000 0.588 238 H N -0.080 118.721 119.070 -0.448 0.000 2.486 238 H HA 0.229 4.784 4.556 -0.001 0.000 0.284 238 H C 0.323 175.182 175.328 -0.782 0.000 1.103 238 H CA -0.138 55.513 56.048 -0.663 0.000 1.089 238 H CB 0.883 30.141 29.762 -0.840 0.000 1.603 238 H HN 0.115 nan 8.280 nan 0.000 0.557 239 L N 0.730 121.666 121.223 -0.478 0.000 2.349 239 L HA 0.070 4.409 4.340 -0.001 0.000 0.275 239 L C 0.863 177.522 176.870 -0.351 0.000 1.115 239 L CA -0.326 54.337 54.840 -0.294 0.000 0.820 239 L CB 0.787 42.768 42.059 -0.130 0.000 1.135 239 L HN 0.107 nan 8.230 nan 0.000 0.445 240 Y N 1.725 121.929 120.300 -0.159 0.000 2.436 240 Y HA -0.037 4.512 4.550 -0.001 0.000 0.288 240 Y C 1.704 177.328 175.900 -0.460 0.000 1.112 240 Y CA 0.850 58.714 58.100 -0.393 0.000 1.220 240 Y CB 0.330 38.351 38.460 -0.732 0.000 1.073 240 Y HN 0.509 nan 8.280 nan 0.000 0.552 241 V N -5.234 114.601 119.914 -0.132 0.000 3.245 241 V HA 0.209 4.328 4.120 -0.001 0.000 0.246 241 V C 0.095 176.122 176.094 -0.112 0.000 1.487 241 V CA -0.409 61.828 62.300 -0.104 0.000 1.154 241 V CB -0.888 30.928 31.823 -0.010 0.000 0.971 241 V HN 0.020 nan 8.190 nan 0.000 0.443 242 Y N 3.940 124.108 120.300 -0.220 0.000 2.729 242 Y HA 0.440 4.990 4.550 -0.001 0.000 0.331 242 Y C 1.440 177.016 175.900 -0.540 0.000 1.208 242 Y CA 1.427 59.207 58.100 -0.534 0.000 1.521 242 Y CB 0.240 38.501 38.460 -0.331 0.000 1.233 242 Y HN 0.705 nan 8.280 nan 0.000 0.539 243 G N 5.194 113.091 108.800 -1.506 0.000 2.168 243 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.263 243 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.263 243 G C 0.931 175.651 174.900 -0.300 0.000 0.977 243 G CA 0.479 45.138 45.100 -0.735 0.000 0.659 243 G HN 0.704 nan 8.290 nan 0.000 0.533 244 R N 0.478 120.838 120.500 -0.233 0.000 2.466 244 R HA 0.117 4.456 4.340 -0.001 0.000 0.279 244 R C 1.078 177.330 176.300 -0.079 0.000 0.976 244 R CA 0.110 56.133 56.100 -0.128 0.000 1.081 244 R CB 0.216 30.440 30.300 -0.127 0.000 1.215 244 R HN 0.729 nan 8.270 nan 0.000 0.546 245 Q N 0.582 120.359 119.800 -0.038 0.000 2.283 245 Q HA -0.001 4.338 4.340 -0.001 0.000 0.301 245 Q C 0.684 176.649 176.000 -0.058 0.000 1.063 245 Q CA 1.406 57.182 55.803 -0.045 0.000 0.952 245 Q CB 0.663 29.382 28.738 -0.031 0.000 1.166 245 Q HN 0.367 nan 8.270 nan 0.000 0.381 246 G N 2.952 111.713 108.800 -0.065 0.000 2.268 246 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.240 246 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.240 246 G C -0.036 174.837 174.900 -0.045 0.000 1.010 246 G CA 0.146 45.216 45.100 -0.051 0.000 0.618 246 G HN 0.687 nan 8.290 nan 0.000 0.516 247 N N 2.249 120.918 118.700 -0.051 0.000 2.508 247 N HA 0.495 5.234 4.740 -0.001 0.000 0.285 247 N C -2.547 172.939 175.510 -0.040 0.000 1.144 247 N CA -1.220 51.803 53.050 -0.045 0.000 0.978 247 N CB 1.369 39.824 38.487 -0.053 0.000 1.180 247 N HN 0.219 nan 8.380 nan 0.000 0.484 248 P HA 0.003 nan 4.420 nan 0.000 0.271 248 P C 0.236 177.532 177.300 -0.006 0.000 1.216 248 P CA -0.314 62.780 63.100 -0.010 0.000 0.776 248 P CB 0.541 32.241 31.700 -0.001 0.000 0.881 249 C N 4.682 123.991 119.300 0.014 0.000 2.642 249 C HA 0.043 4.502 4.460 -0.001 0.000 0.420 249 C C 2.070 177.103 174.990 0.073 0.000 1.349 249 C CA 0.073 59.113 59.018 0.036 0.000 1.821 249 C CB -1.098 26.707 27.740 0.108 0.000 2.637 249 C HN 0.588 nan 8.230 nan 0.000 0.605 250 K N 2.488 122.948 120.400 0.101 0.000 2.362 250 K HA -0.055 4.265 4.320 -0.001 0.000 0.200 250 K C 2.233 178.949 176.600 0.193 0.000 1.046 250 K CA 1.086 57.461 56.287 0.147 0.000 0.952 250 K CB 0.095 32.715 32.500 0.200 0.000 0.753 250 K HN 0.672 nan 8.250 nan 0.000 0.466 251 R N -0.573 120.065 120.500 0.229 0.000 2.167 251 R HA 0.042 4.381 4.340 -0.001 0.000 0.201 251 R C 2.258 178.635 176.300 0.130 0.000 1.024 251 R CA 1.138 57.355 56.100 0.194 0.000 1.053 251 R CB -0.447 29.992 30.300 0.232 0.000 0.987 251 R HN 0.624 nan 8.270 nan 0.000 0.493 252 C N -2.330 117.048 119.300 0.130 0.000 3.559 252 C HA 0.664 5.123 4.460 -0.001 0.000 0.314 252 C C 1.829 176.861 174.990 0.069 0.000 1.419 252 C CA 0.021 59.092 59.018 0.089 0.000 1.775 252 C CB 0.428 28.220 27.740 0.087 0.000 2.430 252 C HN 0.680 nan 8.230 nan 0.000 0.686 253 G N 1.340 110.182 108.800 0.069 0.000 2.205 253 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.261 253 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.261 253 G C 0.084 175.005 174.900 0.035 0.000 0.980 253 G CA 0.636 45.763 45.100 0.045 0.000 0.632 253 G HN 0.679 nan 8.290 nan 0.000 0.533 254 T N 3.272 117.853 114.554 0.046 0.000 2.901 254 T HA 0.454 4.803 4.350 -0.001 0.000 0.301 254 T C -2.082 172.626 174.700 0.014 0.000 1.012 254 T CA -0.321 61.799 62.100 0.034 0.000 1.135 254 T CB 1.405 70.303 68.868 0.051 0.000 0.936 254 T HN 0.089 nan 8.240 nan 0.000 0.539 255 P HA 0.103 nan 4.420 nan 0.000 0.267 255 P C -0.121 177.140 177.300 -0.065 0.000 1.205 255 P CA -0.396 62.685 63.100 -0.032 0.000 0.765 255 P CB 0.258 31.938 31.700 -0.032 0.000 0.828 256 I N 3.268 123.787 120.570 -0.084 0.000 2.634 256 I HA 0.080 4.249 4.170 -0.001 0.000 0.284 256 I C 1.127 177.116 176.117 -0.214 0.000 1.124 256 I CA 0.310 61.525 61.300 -0.142 0.000 1.417 256 I CB -0.326 37.607 38.000 -0.111 0.000 1.396 256 I HN 0.414 nan 8.210 nan 0.000 0.571 257 E N 4.632 124.574 120.200 -0.429 0.000 2.235 257 E HA 0.501 4.850 4.350 -0.001 0.000 0.265 257 E C -0.637 175.686 176.600 -0.461 0.000 0.940 257 E CA -0.990 55.130 56.400 -0.466 0.000 0.819 257 E CB 2.658 32.010 29.700 -0.580 0.000 1.206 257 E HN 0.345 nan 8.360 nan 0.000 0.409 258 K N 1.135 121.390 120.400 -0.243 0.000 2.443 258 K HA 0.437 4.757 4.320 -0.001 0.000 0.252 258 K C -1.190 175.374 176.600 -0.060 0.000 0.933 258 K CA -0.239 55.924 56.287 -0.206 0.000 0.792 258 K CB 2.170 34.519 32.500 -0.251 0.000 1.185 258 K HN 0.512 nan 8.250 nan 0.000 0.425 259 T N 1.022 115.582 114.554 0.011 0.000 2.654 259 T HA 0.493 4.842 4.350 -0.001 0.000 0.289 259 T C -1.601 173.101 174.700 0.004 0.000 1.062 259 T CA -0.514 61.615 62.100 0.049 0.000 1.041 259 T CB 1.395 70.351 68.868 0.146 0.000 1.417 259 T HN 0.204 nan 8.240 nan 0.000 0.510 260 V N 2.128 122.051 119.914 0.015 0.000 2.409 260 V HA 0.722 4.842 4.120 -0.001 0.000 0.291 260 V C -0.720 175.384 176.094 0.015 0.000 1.020 260 V CA -0.499 61.807 62.300 0.010 0.000 0.848 260 V CB 1.279 33.108 31.823 0.010 0.000 0.990 260 V HN 0.684 nan 8.190 nan 0.000 0.430 261 V N 3.591 123.518 119.914 0.022 0.000 2.623 261 V HA 0.716 4.835 4.120 -0.001 0.000 0.304 261 V C 0.528 176.640 176.094 0.031 0.000 1.054 261 V CA -0.046 62.265 62.300 0.019 0.000 0.882 261 V CB 1.472 33.303 31.823 0.014 0.000 1.002 261 V HN 1.285 nan 8.190 nan 0.000 0.424 262 A N 3.575 126.411 122.820 0.025 0.000 2.860 262 A HA 0.020 4.339 4.320 -0.001 0.000 0.267 262 A C 1.737 179.342 177.584 0.036 0.000 1.421 262 A CA 1.426 53.481 52.037 0.031 0.000 0.831 262 A CB -1.620 17.403 19.000 0.039 0.000 1.041 262 A HN 2.784 nan 8.150 nan 0.000 0.623 263 G N -2.716 106.103 108.800 0.031 0.000 2.155 263 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.257 263 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.257 263 G C 0.039 174.965 174.900 0.045 0.000 0.983 263 G CA 0.974 46.094 45.100 0.034 0.000 0.676 263 G HN 1.278 nan 8.290 nan 0.000 0.528 264 R N -0.133 120.398 120.500 0.052 0.000 2.803 264 R HA 0.636 4.975 4.340 -0.001 0.000 0.276 264 R C 0.666 177.000 176.300 0.057 0.000 0.978 264 R CA -0.376 55.766 56.100 0.071 0.000 0.939 264 R CB 0.947 31.305 30.300 0.097 0.000 1.179 264 R HN 0.486 nan 8.270 nan 0.000 0.472 265 G N 0.809 109.646 108.800 0.060 0.000 2.305 265 G HA2 0.224 4.183 3.960 -0.001 0.000 0.243 265 G HA3 0.224 4.183 3.960 -0.001 0.000 0.243 265 G C -0.652 174.218 174.900 -0.051 0.000 1.288 265 G CA 0.343 45.426 45.100 -0.027 0.000 0.901 265 G HN 0.352 nan 8.290 nan 0.000 0.516 266 T N 2.198 116.636 114.554 -0.194 0.000 2.881 266 T HA 0.423 4.772 4.350 -0.001 0.000 0.291 266 T C -0.925 173.675 174.700 -0.168 0.000 0.990 266 T CA -0.489 61.581 62.100 -0.050 0.000 0.976 266 T CB 1.166 70.083 68.868 0.082 0.000 0.970 266 T HN 0.620 nan 8.240 nan 0.000 0.438 267 H N 2.371 121.550 119.070 0.181 0.000 2.459 267 H HA 0.674 5.229 4.556 -0.001 0.000 0.332 267 H C -0.599 174.868 175.328 0.231 0.000 1.094 267 H CA -0.711 55.395 56.048 0.096 0.000 1.224 267 H CB 0.897 30.647 29.762 -0.020 0.000 1.449 267 H HN 0.782 nan 8.280 nan 0.000 0.484 268 Y N -1.151 119.246 120.300 0.161 0.000 2.656 268 Y HA 0.452 5.001 4.550 -0.001 0.000 0.334 268 Y C -1.372 174.628 175.900 0.167 0.000 1.179 268 Y CA -1.630 56.581 58.100 0.186 0.000 1.050 268 Y CB 0.573 39.124 38.460 0.152 0.000 1.308 268 Y HN 0.823 nan 8.280 nan 0.000 0.456 269 C N 5.118 124.627 119.300 0.348 0.000 2.273 269 C HA 0.514 4.973 4.460 -0.001 0.000 0.328 269 C C -1.137 174.058 174.990 0.340 0.000 1.275 269 C CA -2.132 57.035 59.018 0.247 0.000 1.704 269 C CB 0.689 28.669 27.740 0.399 0.000 2.326 269 C HN 0.750 nan 8.230 nan 0.000 0.517 270 P HA -0.111 nan 4.420 nan 0.000 0.230 270 P C 1.186 178.589 177.300 0.172 0.000 1.158 270 P CA 1.147 64.425 63.100 0.296 0.000 0.769 270 P CB 0.091 31.934 31.700 0.237 0.000 0.807 271 R N -0.659 119.925 120.500 0.141 0.000 2.103 271 R HA 0.079 4.418 4.340 -0.001 0.000 0.212 271 R C 2.030 178.372 176.300 0.069 0.000 1.107 271 R CA 0.801 56.956 56.100 0.092 0.000 1.025 271 R CB -0.644 29.703 30.300 0.078 0.000 0.929 271 R HN 0.024 nan 8.270 nan 0.000 0.456 272 C N 1.124 120.476 119.300 0.086 0.000 2.446 272 C HA 0.080 4.539 4.460 -0.001 0.000 0.279 272 C C 0.674 175.621 174.990 -0.072 0.000 1.366 272 C CA 0.260 59.263 59.018 -0.024 0.000 1.763 272 C CB -0.651 27.036 27.740 -0.089 0.000 1.929 272 C HN 0.488 nan 8.230 nan 0.000 0.509 273 Q N -0.028 119.792 119.800 0.033 0.000 2.293 273 Q HA 0.584 4.923 4.340 -0.001 0.000 0.261 273 Q C -0.296 175.720 176.000 0.027 0.000 0.960 273 Q CA -0.098 55.720 55.803 0.025 0.000 0.882 273 Q CB 1.709 30.518 28.738 0.118 0.000 1.275 273 Q HN 0.371 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.497 120.500 -0.006 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 274 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535