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 2adi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETTVTQSPAS LSVAIGEKVT IRcITSTDID DDMNWYQQKP GEPPKFFISE DATA SEQUENCE GNTLRPGVPS RFSSSGYGTD FVFTIENMLS EDVADYYcLQ SDTLPLTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 T N 3.393 117.935 114.554 -0.021 0.000 2.738 2 T HA 0.048 4.402 4.350 0.006 0.000 0.277 2 T C -0.039 174.648 174.700 -0.020 0.000 0.981 2 T CA 0.681 62.769 62.100 -0.019 0.000 1.211 2 T CB 0.201 69.051 68.868 -0.030 0.000 0.932 2 T HN 0.393 nan 8.240 nan 0.000 0.522 3 T N 4.210 118.761 114.554 -0.005 0.000 2.771 3 T HA 0.396 4.750 4.350 0.006 0.000 0.291 3 T C 0.097 174.801 174.700 0.007 0.000 0.954 3 T CA -0.480 61.620 62.100 0.001 0.000 1.045 3 T CB 1.156 70.030 68.868 0.010 0.000 0.917 3 T HN 0.436 nan 8.240 nan 0.000 0.484 4 V N 4.237 124.151 119.914 -0.000 0.000 2.532 4 V HA 0.690 4.813 4.120 0.006 0.000 0.295 4 V C -0.308 175.805 176.094 0.030 0.000 1.041 4 V CA -0.136 62.168 62.300 0.006 0.000 0.926 4 V CB 1.917 33.715 31.823 -0.042 0.000 0.992 4 V HN 0.940 nan 8.190 nan 0.000 0.457 5 T N 6.650 121.234 114.554 0.050 0.000 2.840 5 T HA 0.416 4.770 4.350 0.006 0.000 0.287 5 T C -0.876 173.872 174.700 0.079 0.000 0.991 5 T CA -0.249 61.887 62.100 0.060 0.000 0.964 5 T CB 1.231 70.134 68.868 0.059 0.000 0.954 5 T HN 0.873 nan 8.240 nan 0.000 0.438 6 Q N 2.394 122.241 119.800 0.077 0.000 2.342 6 Q HA 0.762 5.105 4.340 0.006 0.000 0.267 6 Q C -0.952 175.103 176.000 0.092 0.000 1.038 6 Q CA -0.622 55.242 55.803 0.100 0.000 0.832 6 Q CB 1.312 30.101 28.738 0.086 0.000 1.323 6 Q HN 0.781 nan 8.270 nan 0.000 0.448 7 S N 2.345 118.113 115.700 0.113 0.000 2.588 7 S HA 0.672 5.146 4.470 0.006 0.000 0.269 7 S C -2.940 171.720 174.600 0.099 0.000 1.157 7 S CA -1.158 57.095 58.200 0.087 0.000 0.824 7 S CB 1.650 64.893 63.200 0.072 0.000 1.126 7 S HN 0.605 nan 8.310 nan 0.000 0.464 8 P HA 0.353 nan 4.420 nan 0.000 0.275 8 P C 0.797 178.122 177.300 0.042 0.000 1.266 8 P CA -0.184 62.946 63.100 0.051 0.000 0.793 8 P CB 0.527 32.252 31.700 0.041 0.000 1.074 9 A N 1.195 124.032 122.820 0.028 0.000 1.872 9 A HA 0.012 4.336 4.320 0.006 0.000 0.214 9 A C 1.106 178.695 177.584 0.008 0.000 1.187 9 A CA 1.784 53.830 52.037 0.015 0.000 0.614 9 A CB -0.973 18.032 19.000 0.008 0.000 0.826 9 A HN 0.724 nan 8.150 nan 0.000 0.442 10 S N -1.519 114.189 115.700 0.013 0.000 2.548 10 S HA 0.626 5.100 4.470 0.006 0.000 0.276 10 S C -1.188 173.430 174.600 0.030 0.000 1.129 10 S CA -0.659 57.553 58.200 0.019 0.000 0.931 10 S CB 1.512 64.715 63.200 0.005 0.000 1.068 10 S HN 0.880 nan 8.310 nan 0.000 0.480 11 L N 1.987 123.236 121.223 0.044 0.000 2.381 11 L HA 0.797 5.141 4.340 0.006 0.000 0.274 11 L C -0.504 176.406 176.870 0.067 0.000 0.988 11 L CA -0.087 54.782 54.840 0.048 0.000 0.824 11 L CB 2.066 44.150 42.059 0.041 0.000 1.263 11 L HN 0.871 nan 8.230 nan 0.000 0.410 12 S N 4.178 119.921 115.700 0.073 0.000 2.462 12 S HA 0.854 5.328 4.470 0.006 0.000 0.294 12 S C -0.971 173.680 174.600 0.086 0.000 1.144 12 S CA -0.117 58.145 58.200 0.103 0.000 1.088 12 S CB 1.046 64.324 63.200 0.130 0.000 1.009 12 S HN 1.122 nan 8.310 nan 0.000 0.484 13 V N 3.512 123.477 119.914 0.084 0.000 3.048 13 V HA 0.895 5.019 4.120 0.006 0.000 0.303 13 V C -0.444 175.678 176.094 0.048 0.000 1.214 13 V CA -0.470 61.863 62.300 0.056 0.000 0.984 13 V CB 1.515 33.359 31.823 0.035 0.000 1.054 13 V HN 1.159 nan 8.190 nan 0.000 0.430 14 A N 4.853 127.689 122.820 0.027 0.000 2.322 14 A HA 0.751 5.074 4.320 0.006 0.000 0.269 14 A C 0.154 177.739 177.584 0.001 0.000 1.094 14 A CA -0.255 51.788 52.037 0.009 0.000 0.807 14 A CB 0.155 19.155 19.000 -0.001 0.000 1.047 14 A HN 1.820 nan 8.150 nan 0.000 0.487 15 I N -0.371 120.196 120.570 -0.005 0.000 2.880 15 I HA 0.373 4.546 4.170 0.006 0.000 0.296 15 I C 1.383 177.490 176.117 -0.017 0.000 1.220 15 I CA 0.822 62.117 61.300 -0.008 0.000 1.435 15 I CB -1.079 36.914 38.000 -0.011 0.000 1.339 15 I HN 1.426 nan 8.210 nan 0.000 0.583 16 G N 2.453 111.239 108.800 -0.024 0.000 2.417 16 G HA2 -0.308 3.656 3.960 0.006 0.000 0.233 16 G HA3 -0.308 3.656 3.960 0.006 0.000 0.233 16 G C 0.430 175.306 174.900 -0.040 0.000 1.103 16 G CA 0.359 45.439 45.100 -0.034 0.000 0.647 16 G HN 0.894 nan 8.290 nan 0.000 0.512 17 E N 0.922 121.104 120.200 -0.030 0.000 2.447 17 E HA 0.372 4.726 4.350 0.006 0.000 0.259 17 E C 0.597 177.170 176.600 -0.046 0.000 1.196 17 E CA 0.155 56.537 56.400 -0.030 0.000 0.995 17 E CB 0.325 30.016 29.700 -0.015 0.000 0.974 17 E HN 0.404 nan 8.360 nan 0.000 0.465 18 K N 0.457 120.829 120.400 -0.047 0.000 2.098 18 K HA 0.358 4.681 4.320 0.006 0.000 0.261 18 K C -1.460 175.109 176.600 -0.052 0.000 0.987 18 K CA -0.582 55.665 56.287 -0.066 0.000 0.916 18 K CB 1.053 33.515 32.500 -0.064 0.000 1.039 18 K HN 0.190 nan 8.250 nan 0.000 0.455 19 V N 2.405 122.278 119.914 -0.069 0.000 2.483 19 V HA 0.294 4.418 4.120 0.006 0.000 0.297 19 V C -0.904 175.163 176.094 -0.045 0.000 1.027 19 V CA -0.853 61.420 62.300 -0.045 0.000 0.855 19 V CB 1.737 33.535 31.823 -0.041 0.000 0.995 19 V HN 0.835 nan 8.190 nan 0.000 0.424 20 T N 6.238 120.782 114.554 -0.017 0.000 2.864 20 T HA 0.610 4.963 4.350 0.006 0.000 0.310 20 T C -0.244 174.480 174.700 0.040 0.000 1.040 20 T CA -0.099 61.998 62.100 -0.004 0.000 0.977 20 T CB 0.561 69.426 68.868 -0.006 0.000 0.976 20 T HN 0.409 nan 8.240 nan 0.000 0.459 21 I N 3.381 123.992 120.570 0.068 0.000 2.385 21 I HA 0.519 4.693 4.170 0.006 0.000 0.294 21 I C 0.491 176.741 176.117 0.222 0.000 0.988 21 I CA -0.845 60.535 61.300 0.134 0.000 1.265 21 I CB 1.221 39.300 38.000 0.133 0.000 1.388 21 I HN 0.344 nan 8.210 nan 0.000 0.480 22 R N 5.823 126.488 120.500 0.274 0.000 2.599 22 R HA 0.669 5.013 4.340 0.006 0.000 0.295 22 R C -1.942 174.582 176.300 0.373 0.000 0.963 22 R CA -0.337 55.958 56.100 0.325 0.000 0.883 22 R CB 1.810 32.226 30.300 0.194 0.000 1.171 22 R HN 0.687 nan 8.270 nan 0.000 0.450 23 c N 5.642 124.519 118.600 0.461 0.000 2.396 23 c HA 0.589 5.163 4.570 0.006 0.000 0.321 23 c C -0.414 173.880 174.090 0.341 0.000 1.233 23 c CA -0.587 55.935 56.329 0.322 0.000 1.440 23 c CB 0.862 43.477 42.510 0.175 0.000 2.110 23 c HN 0.750 nan 8.230 nan 0.000 0.473 24 I N 3.691 124.394 120.570 0.222 0.000 2.436 24 I HA 0.346 4.520 4.170 0.006 0.000 0.289 24 I C 0.564 176.776 176.117 0.158 0.000 1.010 24 I CA 0.004 61.428 61.300 0.207 0.000 1.098 24 I CB 2.187 40.266 38.000 0.131 0.000 1.266 24 I HN 0.696 nan 8.210 nan 0.000 0.434 25 T N 0.818 115.488 114.554 0.193 0.000 2.913 25 T HA 0.080 4.433 4.350 0.006 0.000 0.287 25 T C 1.013 175.760 174.700 0.077 0.000 1.008 25 T CA -0.613 61.559 62.100 0.120 0.000 1.067 25 T CB 1.784 70.743 68.868 0.152 0.000 0.996 25 T HN 0.583 nan 8.240 nan 0.000 0.513 26 S N 1.000 116.727 115.700 0.045 0.000 2.555 26 S HA 0.097 4.570 4.470 0.006 0.000 0.230 26 S C 0.897 175.514 174.600 0.029 0.000 0.978 26 S CA 0.781 59.000 58.200 0.032 0.000 0.934 26 S CB -0.852 62.359 63.200 0.018 0.000 0.766 26 S HN 1.192 nan 8.310 nan 0.000 0.533 27 T N -2.193 112.382 114.554 0.035 0.000 2.648 27 T HA 0.303 4.657 4.350 0.006 0.000 0.304 27 T C -1.568 173.156 174.700 0.040 0.000 1.312 27 T CA -0.850 61.267 62.100 0.029 0.000 1.023 27 T CB 0.877 69.754 68.868 0.016 0.000 1.612 27 T HN -0.013 nan 8.240 nan 0.000 0.487 28 D N -0.297 120.119 120.400 0.026 0.000 2.345 28 D HA 0.350 4.994 4.640 0.006 0.000 0.247 28 D C -0.128 176.185 176.300 0.022 0.000 1.108 28 D CA -0.223 53.790 54.000 0.021 0.000 0.894 28 D CB 1.220 42.020 40.800 0.001 0.000 1.203 28 D HN 0.446 nan 8.370 nan 0.000 0.430 29 I N 2.163 122.759 120.570 0.044 0.000 4.442 29 I HA -0.013 4.161 4.170 0.006 0.000 0.331 29 I C 0.546 176.641 176.117 -0.037 0.000 1.364 29 I CA 0.006 61.320 61.300 0.024 0.000 1.207 29 I CB 0.193 38.218 38.000 0.042 0.000 1.298 29 I HN 0.409 nan 8.210 nan 0.000 0.463 30 D N 1.631 121.920 120.400 -0.185 0.000 4.555 30 D HA -0.259 4.385 4.640 0.006 0.000 0.183 30 D C 0.534 176.508 176.300 -0.543 0.000 0.666 30 D CA 2.202 55.819 54.000 -0.637 0.000 1.462 30 D CB -0.864 39.773 40.800 -0.272 0.000 0.915 30 D HN 0.474 nan 8.370 nan 0.000 0.477 31 D N -0.184 120.154 120.400 -0.104 0.000 2.881 31 D HA 0.106 4.750 4.640 0.006 0.000 0.325 31 D C -0.844 175.485 176.300 0.049 0.000 1.621 31 D CA -0.206 53.896 54.000 0.170 0.000 0.785 31 D CB -0.522 40.471 40.800 0.321 0.000 1.233 31 D HN 0.127 nan 8.370 nan 0.000 0.447 32 D N 1.321 121.690 120.400 -0.052 0.000 3.085 32 D HA 0.134 4.778 4.640 0.006 0.000 0.243 32 D C -0.307 175.865 176.300 -0.213 0.000 1.232 32 D CA -0.054 53.895 54.000 -0.085 0.000 0.913 32 D CB 0.218 40.975 40.800 -0.071 0.000 1.108 32 D HN 0.240 nan 8.370 nan 0.000 0.468 33 M N 1.267 120.697 119.600 -0.284 0.000 2.243 33 M HA 0.285 4.768 4.480 0.006 0.000 0.324 33 M C -1.239 174.940 176.300 -0.202 0.000 1.031 33 M CA -0.499 54.527 55.300 -0.457 0.000 0.949 33 M CB 1.260 33.280 32.600 -0.967 0.000 1.615 33 M HN -0.202 nan 8.290 nan 0.000 0.430 34 N N 3.366 121.922 118.700 -0.241 0.000 2.292 34 N HA 0.495 5.238 4.740 0.006 0.000 0.303 34 N C -1.853 173.500 175.510 -0.261 0.000 1.140 34 N CA -0.295 52.719 53.050 -0.061 0.000 0.788 34 N CB 1.562 40.103 38.487 0.090 0.000 1.361 34 N HN 0.620 nan 8.380 nan 0.000 0.489 35 W N 0.733 122.046 121.300 0.021 0.000 2.689 35 W HA 0.487 5.150 4.660 0.006 0.000 0.340 35 W C -0.700 175.762 176.519 -0.096 0.000 1.060 35 W CA -0.419 56.969 57.345 0.073 0.000 1.218 35 W CB 0.888 30.510 29.460 0.271 0.000 1.410 35 W HN 0.367 nan 8.180 nan 0.000 0.528 36 Y N 0.965 121.456 120.300 0.317 0.000 2.512 36 Y HA 0.366 4.920 4.550 0.006 0.000 0.348 36 Y C -0.125 175.661 175.900 -0.189 0.000 0.990 36 Y CA -1.326 56.859 58.100 0.142 0.000 1.033 36 Y CB 2.342 40.902 38.460 0.166 0.000 1.259 36 Y HN 0.317 nan 8.280 nan 0.000 0.461 37 Q N 2.674 122.245 119.800 -0.381 0.000 2.337 37 Q HA 0.455 4.799 4.340 0.006 0.000 0.266 37 Q C -1.596 174.131 176.000 -0.454 0.000 1.023 37 Q CA -0.865 54.428 55.803 -0.851 0.000 0.829 37 Q CB 2.009 29.824 28.738 -1.538 0.000 1.306 37 Q HN 0.799 nan 8.270 nan 0.000 0.449 38 Q N 3.708 123.267 119.800 -0.403 0.000 2.350 38 Q HA 0.295 4.638 4.340 0.006 0.000 0.255 38 Q C -1.242 174.665 176.000 -0.155 0.000 0.951 38 Q CA -0.723 54.971 55.803 -0.182 0.000 0.751 38 Q CB 1.233 29.951 28.738 -0.035 0.000 1.296 38 Q HN 0.477 nan 8.270 nan 0.000 0.453 39 K N 2.924 123.256 120.400 -0.112 0.000 2.138 39 K HA 0.395 4.718 4.320 0.006 0.000 0.251 39 K C -2.408 174.174 176.600 -0.029 0.000 1.015 39 K CA -1.703 54.551 56.287 -0.055 0.000 0.917 39 K CB 0.184 32.671 32.500 -0.021 0.000 1.021 39 K HN 0.481 nan 8.250 nan 0.000 0.485 40 P HA -0.013 nan 4.420 nan 0.000 0.267 40 P C 0.514 177.811 177.300 -0.004 0.000 1.200 40 P CA 0.691 63.791 63.100 0.001 0.000 0.772 40 P CB 0.334 32.043 31.700 0.015 0.000 0.855 41 G N 0.966 109.762 108.800 -0.007 0.000 2.216 41 G HA2 -0.289 3.675 3.960 0.006 0.000 0.269 41 G HA3 -0.289 3.675 3.960 0.006 0.000 0.269 41 G C 0.140 175.029 174.900 -0.019 0.000 0.981 41 G CA 0.346 45.439 45.100 -0.011 0.000 0.658 41 G HN 0.586 nan 8.290 nan 0.000 0.539 42 E N 0.325 120.511 120.200 -0.024 0.000 2.281 42 E HA 0.546 4.899 4.350 0.006 0.000 0.257 42 E C -2.227 174.344 176.600 -0.049 0.000 0.971 42 E CA -1.876 54.507 56.400 -0.028 0.000 0.839 42 E CB 1.933 31.622 29.700 -0.018 0.000 1.238 42 E HN 0.198 nan 8.360 nan 0.000 0.412 43 P HA 0.323 nan 4.420 nan 0.000 0.281 43 P C -2.719 174.535 177.300 -0.077 0.000 1.281 43 P CA -1.785 61.268 63.100 -0.079 0.000 0.811 43 P CB -0.060 31.601 31.700 -0.065 0.000 1.154 44 P HA 0.287 nan 4.420 nan 0.000 0.275 44 P C -0.430 176.899 177.300 0.049 0.000 1.227 44 P CA 0.074 63.128 63.100 -0.077 0.000 0.781 44 P CB 0.446 32.014 31.700 -0.221 0.000 0.906 45 K N 3.649 124.105 120.400 0.093 0.000 2.235 45 K HA 0.331 4.655 4.320 0.006 0.000 0.266 45 K C -0.713 176.130 176.600 0.406 0.000 0.980 45 K CA -0.692 55.717 56.287 0.203 0.000 0.849 45 K CB 0.654 33.228 32.500 0.124 0.000 1.098 45 K HN 0.383 nan 8.250 nan 0.000 0.445 46 F N 4.523 124.659 119.950 0.309 0.000 2.538 46 F HA -0.007 4.524 4.527 0.006 0.000 0.371 46 F C 0.036 176.069 175.800 0.387 0.000 1.087 46 F CA -0.198 57.920 58.000 0.196 0.000 1.250 46 F CB 0.410 39.504 39.000 0.157 0.000 1.110 46 F HN 0.668 nan 8.300 nan 0.000 0.570 47 F N 4.627 124.566 119.950 -0.019 0.000 2.658 47 F HA 0.417 4.947 4.527 0.006 0.000 0.293 47 F C -0.019 175.672 175.800 -0.182 0.000 0.986 47 F CA -0.169 57.778 58.000 -0.089 0.000 1.182 47 F CB 0.384 39.413 39.000 0.048 0.000 0.965 47 F HN 0.103 nan 8.300 nan 0.000 0.659 48 I N 0.190 120.734 120.570 -0.042 0.000 2.610 48 I HA 0.229 4.403 4.170 0.006 0.000 0.289 48 I C -0.466 175.536 176.117 -0.191 0.000 1.163 48 I CA -0.545 60.721 61.300 -0.057 0.000 1.044 48 I CB 2.001 40.176 38.000 0.291 0.000 1.251 48 I HN -0.091 nan 8.210 nan 0.000 0.424 49 S N 3.381 118.912 115.700 -0.282 0.000 2.745 49 S HA 0.539 5.013 4.470 0.006 0.000 0.292 49 S C -0.242 174.385 174.600 0.045 0.000 1.133 49 S CA -0.962 57.177 58.200 -0.101 0.000 0.998 49 S CB 1.106 64.229 63.200 -0.128 0.000 1.087 49 S HN 0.555 nan 8.310 nan 0.000 0.551 50 E N 0.084 120.334 120.200 0.084 0.000 2.604 50 E HA 0.302 4.655 4.350 0.006 0.000 0.267 50 E C 1.035 177.692 176.600 0.095 0.000 0.970 50 E CA 1.139 57.586 56.400 0.078 0.000 0.956 50 E CB -0.249 29.490 29.700 0.065 0.000 0.939 50 E HN 1.162 nan 8.360 nan 0.000 0.465 51 G N 3.169 112.051 108.800 0.136 0.000 2.160 51 G HA2 -0.398 3.566 3.960 0.006 0.000 0.244 51 G HA3 -0.398 3.566 3.960 0.006 0.000 0.244 51 G C 0.104 175.094 174.900 0.150 0.000 1.022 51 G CA 0.179 45.375 45.100 0.159 0.000 0.741 51 G HN 0.894 nan 8.290 nan 0.000 0.508 52 N N -1.145 117.663 118.700 0.181 0.000 2.710 52 N HA -0.188 4.556 4.740 0.006 0.000 0.249 52 N C 0.041 175.600 175.510 0.081 0.000 1.059 52 N CA 0.774 53.922 53.050 0.164 0.000 0.720 52 N CB -0.808 37.779 38.487 0.166 0.000 0.983 52 N HN 0.503 nan 8.380 nan 0.000 0.544 53 T N 1.526 116.112 114.554 0.054 0.000 2.782 53 T HA 0.232 4.586 4.350 0.006 0.000 0.298 53 T C 0.572 175.238 174.700 -0.056 0.000 0.944 53 T CA -0.445 61.653 62.100 -0.002 0.000 1.001 53 T CB 0.747 69.610 68.868 -0.009 0.000 0.932 53 T HN 0.224 nan 8.240 nan 0.000 0.524 54 L N 4.631 125.820 121.223 -0.056 0.000 2.638 54 L HA 0.248 4.592 4.340 0.006 0.000 0.273 54 L C 0.807 177.594 176.870 -0.139 0.000 1.147 54 L CA -0.563 54.221 54.840 -0.093 0.000 0.941 54 L CB 0.100 42.114 42.059 -0.075 0.000 1.251 54 L HN 0.438 nan 8.230 nan 0.000 0.479 55 R N 7.456 127.822 120.500 -0.224 0.000 2.697 55 R HA 0.110 4.454 4.340 0.006 0.000 0.265 55 R C -2.213 173.991 176.300 -0.160 0.000 1.009 55 R CA -0.810 55.143 56.100 -0.246 0.000 1.099 55 R CB 0.074 30.127 30.300 -0.412 0.000 0.965 55 R HN 0.420 nan 8.270 nan 0.000 0.428 56 P HA 0.034 nan 4.420 nan 0.000 0.267 56 P C 0.199 177.454 177.300 -0.074 0.000 1.200 56 P CA 0.832 63.890 63.100 -0.069 0.000 0.772 56 P CB 0.726 32.406 31.700 -0.033 0.000 0.855 57 G N 0.910 109.669 108.800 -0.068 0.000 2.253 57 G HA2 -0.231 3.732 3.960 0.006 0.000 0.251 57 G HA3 -0.231 3.732 3.960 0.006 0.000 0.251 57 G C 0.035 174.863 174.900 -0.119 0.000 0.998 57 G CA 0.086 45.148 45.100 -0.064 0.000 0.621 57 G HN 0.569 nan 8.290 nan 0.000 0.524 58 V N 3.288 123.076 119.914 -0.210 0.000 2.508 58 V HA 0.381 4.505 4.120 0.006 0.000 0.281 58 V C -1.089 174.920 176.094 -0.142 0.000 1.041 58 V CA -1.017 61.068 62.300 -0.358 0.000 1.016 58 V CB 1.037 32.493 31.823 -0.611 0.000 0.984 58 V HN 0.186 nan 8.190 nan 0.000 0.478 59 P HA -0.013 nan 4.420 nan 0.000 0.266 59 P C 0.921 178.256 177.300 0.059 0.000 1.186 59 P CA 0.287 63.426 63.100 0.065 0.000 0.767 59 P CB 0.451 32.245 31.700 0.158 0.000 0.820 60 S N 2.873 118.562 115.700 -0.018 0.000 2.474 60 S HA -0.175 4.298 4.470 0.006 0.000 0.235 60 S C 1.463 175.997 174.600 -0.111 0.000 0.997 60 S CA 0.545 58.714 58.200 -0.053 0.000 0.949 60 S CB -0.675 62.490 63.200 -0.058 0.000 0.766 60 S HN 0.558 nan 8.310 nan 0.000 0.517 61 R N -0.248 120.140 120.500 -0.186 0.000 2.328 61 R HA 0.137 4.481 4.340 0.006 0.000 0.207 61 R C -0.497 175.496 176.300 -0.511 0.000 1.056 61 R CA 0.360 56.256 56.100 -0.340 0.000 1.016 61 R CB -0.593 29.461 30.300 -0.410 0.000 0.872 61 R HN 0.379 nan 8.270 nan 0.000 0.471 62 F N 1.645 121.476 119.950 -0.199 0.000 2.404 62 F HA 0.377 4.907 4.527 0.006 0.000 0.339 62 F C 0.261 175.846 175.800 -0.358 0.000 1.105 62 F CA -0.399 57.401 58.000 -0.333 0.000 1.087 62 F CB 1.810 40.670 39.000 -0.233 0.000 1.143 62 F HN 0.076 nan 8.300 nan 0.000 0.491 63 S N 0.408 115.904 115.700 -0.340 0.000 2.535 63 S HA 0.556 5.030 4.470 0.006 0.000 0.272 63 S C -1.046 173.339 174.600 -0.359 0.000 1.149 63 S CA -0.984 57.054 58.200 -0.269 0.000 0.888 63 S CB 1.500 64.580 63.200 -0.201 0.000 1.110 63 S HN 0.572 nan 8.310 nan 0.000 0.463 64 S N 1.242 116.833 115.700 -0.182 0.000 2.454 64 S HA 0.789 5.262 4.470 0.006 0.000 0.306 64 S C -0.670 173.949 174.600 0.033 0.000 1.100 64 S CA -0.344 57.795 58.200 -0.102 0.000 1.087 64 S CB 1.252 64.504 63.200 0.086 0.000 1.019 64 S HN 0.943 nan 8.310 nan 0.000 0.480 65 S N 2.869 118.615 115.700 0.077 0.000 2.542 65 S HA 0.936 5.410 4.470 0.006 0.000 0.293 65 S C -0.327 174.395 174.600 0.205 0.000 1.089 65 S CA 0.344 58.609 58.200 0.108 0.000 0.961 65 S CB 1.111 64.329 63.200 0.030 0.000 1.062 65 S HN 1.786 nan 8.310 nan 0.000 0.483 66 G N 1.823 110.727 108.800 0.173 0.000 2.316 66 G HA2 0.323 4.287 3.960 0.006 0.000 0.468 66 G HA3 0.323 4.287 3.960 0.006 0.000 0.468 66 G C -2.171 172.777 174.900 0.079 0.000 1.523 66 G CA -0.733 44.388 45.100 0.036 0.000 0.972 66 G HN 1.004 nan 8.290 nan 0.000 0.667 67 Y N 0.503 120.581 120.300 -0.370 0.000 2.480 67 Y HA 0.574 5.127 4.550 0.006 0.000 0.329 67 Y C 0.953 176.681 175.900 -0.287 0.000 1.127 67 Y CA 1.258 59.261 58.100 -0.161 0.000 1.037 67 Y CB 1.641 40.086 38.460 -0.025 0.000 1.320 67 Y HN 2.466 nan 8.280 nan 0.000 0.446 68 G N 2.615 111.103 108.800 -0.521 0.000 5.259 68 G HA2 -0.337 3.627 3.960 0.006 0.000 0.288 68 G HA3 -0.337 3.627 3.960 0.006 0.000 0.288 68 G C 0.742 175.561 174.900 -0.135 0.000 1.534 68 G CA 1.153 46.099 45.100 -0.256 0.000 1.031 68 G HN 1.637 nan 8.290 nan 0.000 0.724 69 T N -2.829 111.568 114.554 -0.262 0.000 3.092 69 T HA 0.420 4.774 4.350 0.006 0.000 0.273 69 T C -0.215 174.381 174.700 -0.175 0.000 0.898 69 T CA 1.032 63.096 62.100 -0.060 0.000 0.868 69 T CB 1.009 69.886 68.868 0.014 0.000 1.228 69 T HN 0.405 nan 8.240 nan 0.000 0.555 70 D N 0.994 121.120 120.400 -0.456 0.000 2.256 70 D HA 0.678 5.322 4.640 0.006 0.000 0.240 70 D C -1.286 174.687 176.300 -0.544 0.000 1.062 70 D CA -0.213 53.623 54.000 -0.272 0.000 0.832 70 D CB 0.888 41.610 40.800 -0.130 0.000 1.135 70 D HN 0.245 nan 8.370 nan 0.000 0.484 71 F N 1.098 121.163 119.950 0.191 0.000 2.588 71 F HA 0.676 5.206 4.527 0.006 0.000 0.314 71 F C -0.297 175.702 175.800 0.330 0.000 1.069 71 F CA -1.016 57.157 58.000 0.288 0.000 0.931 71 F CB 1.736 40.967 39.000 0.386 0.000 1.260 71 F HN -0.049 nan 8.300 nan 0.000 0.465 72 V N 2.284 122.463 119.914 0.443 0.000 2.733 72 V HA 0.378 4.501 4.120 0.006 0.000 0.306 72 V C -1.511 174.517 176.094 -0.109 0.000 1.084 72 V CA -0.915 61.496 62.300 0.186 0.000 0.905 72 V CB 2.266 34.139 31.823 0.083 0.000 1.010 72 V HN 0.601 nan 8.190 nan 0.000 0.424 73 F N 4.064 123.656 119.950 -0.597 0.000 2.458 73 F HA 0.838 5.369 4.527 0.006 0.000 0.336 73 F C 0.243 175.803 175.800 -0.400 0.000 1.114 73 F CA 0.110 57.586 58.000 -0.874 0.000 0.987 73 F CB 1.952 39.898 39.000 -1.757 0.000 1.130 73 F HN 0.680 nan 8.300 nan 0.000 0.458 74 T N 3.536 117.712 114.554 -0.631 0.000 2.841 74 T HA 0.743 5.096 4.350 0.006 0.000 0.296 74 T C -1.086 173.349 174.700 -0.442 0.000 1.166 74 T CA -0.815 61.067 62.100 -0.363 0.000 1.007 74 T CB 1.727 70.450 68.868 -0.242 0.000 1.253 74 T HN 0.513 nan 8.240 nan 0.000 0.511 75 I N 1.722 122.108 120.570 -0.306 0.000 2.503 75 I HA 0.306 4.479 4.170 0.006 0.000 0.282 75 I C 0.387 176.348 176.117 -0.260 0.000 1.059 75 I CA -0.778 60.294 61.300 -0.380 0.000 1.081 75 I CB 1.992 39.801 38.000 -0.319 0.000 1.210 75 I HN 0.632 nan 8.210 nan 0.000 0.450 76 E N 3.577 123.621 120.200 -0.260 0.000 2.333 76 E HA -0.148 4.206 4.350 0.006 0.000 0.200 76 E C -0.301 176.213 176.600 -0.144 0.000 1.010 76 E CA 0.995 57.289 56.400 -0.177 0.000 0.841 76 E CB -0.180 29.422 29.700 -0.163 0.000 0.757 76 E HN 0.813 nan 8.360 nan 0.000 0.508 77 N N -1.768 116.833 118.700 -0.166 0.000 2.718 77 N HA 0.123 4.867 4.740 0.006 0.000 0.260 77 N C -1.011 174.433 175.510 -0.111 0.000 1.089 77 N CA -0.663 52.318 53.050 -0.115 0.000 1.021 77 N CB 0.647 39.079 38.487 -0.093 0.000 1.618 77 N HN -0.169 nan 8.380 nan 0.000 0.554 78 M N 3.117 122.678 119.600 -0.066 0.000 2.217 78 M HA 0.345 4.828 4.480 0.006 0.000 0.352 78 M C -1.563 174.732 176.300 -0.008 0.000 1.376 78 M CA 0.229 55.513 55.300 -0.027 0.000 1.107 78 M CB 0.283 32.883 32.600 -0.000 0.000 1.723 78 M HN 0.613 nan 8.290 nan 0.000 0.461 79 L N 3.628 124.863 121.223 0.021 0.000 2.333 79 L HA 0.452 4.796 4.340 0.006 0.000 0.269 79 L C 1.110 178.020 176.870 0.066 0.000 1.010 79 L CA -0.813 54.047 54.840 0.035 0.000 0.818 79 L CB 1.874 43.957 42.059 0.040 0.000 1.306 79 L HN 0.750 nan 8.230 nan 0.000 0.430 80 S N 0.271 116.001 115.700 0.050 0.000 2.420 80 S HA -0.185 4.288 4.470 0.006 0.000 0.237 80 S C 1.251 175.902 174.600 0.084 0.000 1.023 80 S CA 1.757 59.989 58.200 0.054 0.000 0.991 80 S CB -0.269 62.950 63.200 0.032 0.000 0.792 80 S HN 0.778 nan 8.310 nan 0.000 0.488 81 E N 0.234 120.497 120.200 0.105 0.000 2.365 81 E HA 0.027 4.381 4.350 0.006 0.000 0.188 81 E C -0.257 176.476 176.600 0.222 0.000 1.102 81 E CA 0.212 56.697 56.400 0.141 0.000 0.927 81 E CB 0.066 29.847 29.700 0.135 0.000 1.073 81 E HN 0.309 nan 8.360 nan 0.000 0.467 82 D N 0.643 121.189 120.400 0.243 0.000 2.503 82 D HA 0.068 4.712 4.640 0.006 0.000 0.218 82 D C -0.164 176.350 176.300 0.357 0.000 1.183 82 D CA -0.114 54.119 54.000 0.387 0.000 0.827 82 D CB 1.193 42.256 40.800 0.437 0.000 1.034 82 D HN 0.027 nan 8.370 nan 0.000 0.510 83 V N 1.934 121.982 119.914 0.224 0.000 2.393 83 V HA 0.405 4.528 4.120 0.006 0.000 0.257 83 V C 0.613 176.800 176.094 0.156 0.000 1.040 83 V CA 0.258 62.669 62.300 0.185 0.000 1.097 83 V CB -0.172 31.720 31.823 0.113 0.000 1.101 83 V HN 0.181 nan 8.190 nan 0.000 0.479 84 A N 4.458 127.401 122.820 0.204 0.000 2.535 84 A HA 0.829 5.153 4.320 0.006 0.000 0.296 84 A C -1.516 176.075 177.584 0.011 0.000 1.248 84 A CA -0.810 51.226 52.037 -0.002 0.000 0.686 84 A CB 1.351 20.173 19.000 -0.296 0.000 1.315 84 A HN 0.572 nan 8.150 nan 0.000 0.460 85 D N -0.417 119.857 120.400 -0.210 0.000 2.375 85 D HA 0.623 5.266 4.640 0.006 0.000 0.247 85 D C -1.660 174.367 176.300 -0.455 0.000 1.061 85 D CA 0.360 54.245 54.000 -0.192 0.000 0.834 85 D CB 1.137 41.828 40.800 -0.182 0.000 1.247 85 D HN 0.319 nan 8.370 nan 0.000 0.489 86 Y N 1.201 121.288 120.300 -0.355 0.000 2.409 86 Y HA 0.550 5.104 4.550 0.006 0.000 0.339 86 Y C -0.660 174.991 175.900 -0.416 0.000 1.033 86 Y CA -0.748 57.174 58.100 -0.297 0.000 1.094 86 Y CB 1.067 39.356 38.460 -0.284 0.000 1.210 86 Y HN 0.320 nan 8.280 nan 0.000 0.456 87 Y N 0.982 121.360 120.300 0.130 0.000 2.477 87 Y HA 0.566 5.120 4.550 0.006 0.000 0.347 87 Y C -0.176 175.733 175.900 0.016 0.000 0.981 87 Y CA -1.417 56.745 58.100 0.103 0.000 1.033 87 Y CB 1.619 40.145 38.460 0.111 0.000 1.245 87 Y HN 0.769 nan 8.280 nan 0.000 0.455 88 c N 2.355 120.896 118.600 -0.100 0.000 2.397 88 c HA 0.926 5.500 4.570 0.006 0.000 0.343 88 c C -0.849 173.077 174.090 -0.275 0.000 1.188 88 c CA -1.118 54.823 56.329 -0.647 0.000 1.992 88 c CB 0.723 42.448 42.510 -1.308 0.000 2.358 88 c HN 0.854 nan 8.230 nan 0.000 0.518 89 L N 2.905 123.909 121.223 -0.364 0.000 2.476 89 L HA 0.540 4.883 4.340 0.006 0.000 0.269 89 L C -0.474 176.172 176.870 -0.372 0.000 0.965 89 L CA -0.137 54.462 54.840 -0.403 0.000 0.845 89 L CB 1.881 43.672 42.059 -0.448 0.000 1.259 89 L HN 0.960 nan 8.230 nan 0.000 0.403 90 Q N 2.407 121.995 119.800 -0.352 0.000 2.279 90 Q HA 0.526 4.869 4.340 0.006 0.000 0.256 90 Q C -0.216 175.645 176.000 -0.232 0.000 0.937 90 Q CA 0.250 55.881 55.803 -0.286 0.000 0.933 90 Q CB 1.404 30.004 28.738 -0.230 0.000 1.189 90 Q HN 0.599 nan 8.270 nan 0.000 0.417 91 S N 0.449 116.044 115.700 -0.175 0.000 2.651 91 S HA 0.098 4.572 4.470 0.006 0.000 0.246 91 S C 0.122 174.671 174.600 -0.085 0.000 1.039 91 S CA -0.054 58.071 58.200 -0.125 0.000 1.013 91 S CB 0.154 63.304 63.200 -0.084 0.000 0.861 91 S HN 0.775 nan 8.310 nan 0.000 0.485 92 D N 2.486 122.832 120.400 -0.089 0.000 2.216 92 D HA 0.022 4.665 4.640 0.006 0.000 0.208 92 D C 0.810 177.081 176.300 -0.048 0.000 0.960 92 D CA 1.285 55.250 54.000 -0.058 0.000 0.861 92 D CB 0.413 41.179 40.800 -0.057 0.000 0.985 92 D HN 0.520 nan 8.370 nan 0.000 0.493 93 T N -1.864 112.655 114.554 -0.058 0.000 2.883 93 T HA 0.517 4.870 4.350 0.006 0.000 0.301 93 T C -0.721 173.947 174.700 -0.054 0.000 1.158 93 T CA -1.053 61.020 62.100 -0.046 0.000 1.007 93 T CB 1.421 70.268 68.868 -0.035 0.000 1.186 93 T HN -0.072 nan 8.240 nan 0.000 0.499 94 L N 3.174 124.371 121.223 -0.043 0.000 2.375 94 L HA 0.589 4.933 4.340 0.006 0.000 0.271 94 L C -1.629 175.218 176.870 -0.037 0.000 1.107 94 L CA -1.796 53.018 54.840 -0.044 0.000 0.806 94 L CB 0.209 42.248 42.059 -0.035 0.000 1.146 94 L HN 0.664 nan 8.230 nan 0.000 0.447 95 P HA 0.194 nan 4.420 nan 0.000 0.276 95 P C -0.857 176.399 177.300 -0.073 0.000 1.244 95 P CA -0.756 62.316 63.100 -0.047 0.000 0.801 95 P CB 0.761 32.441 31.700 -0.033 0.000 1.006 96 L N 1.530 122.695 121.223 -0.096 0.000 2.467 96 L HA 0.256 4.599 4.340 0.006 0.000 0.270 96 L C 1.134 177.899 176.870 -0.175 0.000 1.205 96 L CA 0.965 55.703 54.840 -0.170 0.000 0.828 96 L CB -0.489 41.441 42.059 -0.215 0.000 1.101 96 L HN 0.668 nan 8.230 nan 0.000 0.479 97 T N -0.769 113.631 114.554 -0.256 0.000 3.032 97 T HA 0.618 4.972 4.350 0.006 0.000 0.312 97 T C -0.554 173.990 174.700 -0.259 0.000 1.078 97 T CA -0.648 61.352 62.100 -0.168 0.000 1.028 97 T CB 1.054 69.874 68.868 -0.082 0.000 1.091 97 T HN 0.099 nan 8.240 nan 0.000 0.457 98 F N 0.976 120.872 119.950 -0.090 0.000 2.457 98 F HA 0.753 5.284 4.527 0.006 0.000 0.330 98 F C 1.389 177.171 175.800 -0.029 0.000 1.069 98 F CA -0.349 57.604 58.000 -0.078 0.000 1.009 98 F CB 1.165 40.093 39.000 -0.119 0.000 1.276 98 F HN 0.972 nan 8.300 nan 0.000 0.492 99 G N -0.314 108.627 108.800 0.236 0.000 2.547 99 G HA2 0.307 4.271 3.960 0.006 0.000 0.291 99 G HA3 0.307 4.271 3.960 0.006 0.000 0.291 99 G C 0.374 175.403 174.900 0.215 0.000 1.211 99 G CA -0.567 44.622 45.100 0.148 0.000 0.950 99 G HN 0.610 nan 8.290 nan 0.000 0.504 100 S N -0.682 115.096 115.700 0.130 0.000 2.469 100 S HA 0.246 4.720 4.470 0.006 0.000 0.238 100 S C 1.280 175.939 174.600 0.099 0.000 0.998 100 S CA 0.987 59.256 58.200 0.116 0.000 0.957 100 S CB -0.608 62.630 63.200 0.064 0.000 0.764 100 S HN 1.932 nan 8.310 nan 0.000 0.514 101 G N 0.617 109.417 108.800 -0.001 0.000 2.785 101 G HA2 -0.099 3.864 3.960 0.006 0.000 0.686 101 G HA3 -0.099 3.864 3.960 0.006 0.000 0.686 101 G C -0.626 174.148 174.900 -0.210 0.000 1.155 101 G CA -0.703 44.157 45.100 -0.400 0.000 0.760 101 G HN 0.205 nan 8.290 nan 0.000 0.624 102 T N 2.183 116.624 114.554 -0.189 0.000 2.823 102 T HA 0.634 4.988 4.350 0.006 0.000 0.279 102 T C 0.162 174.856 174.700 -0.010 0.000 0.998 102 T CA -0.555 61.525 62.100 -0.034 0.000 0.994 102 T CB 1.944 70.840 68.868 0.046 0.000 0.960 102 T HN 0.671 nan 8.240 nan 0.000 0.448 103 K N 3.307 123.717 120.400 0.017 0.000 2.358 103 K HA 0.533 4.856 4.320 0.006 0.000 0.260 103 K C -0.934 175.721 176.600 0.092 0.000 0.956 103 K CA -0.642 55.675 56.287 0.049 0.000 0.834 103 K CB 0.749 33.261 32.500 0.020 0.000 1.102 103 K HN 0.514 nan 8.250 nan 0.000 0.431 104 L N 3.358 124.669 121.223 0.146 0.000 2.312 104 L HA 0.378 4.721 4.340 0.006 0.000 0.281 104 L C 0.081 177.035 176.870 0.139 0.000 1.070 104 L CA -0.295 54.631 54.840 0.143 0.000 0.805 104 L CB 1.295 43.469 42.059 0.192 0.000 1.174 104 L HN 0.679 nan 8.230 nan 0.000 0.434 105 E N 3.487 123.768 120.200 0.136 0.000 2.248 105 E HA 0.295 4.648 4.350 0.006 0.000 0.267 105 E C -1.114 175.581 176.600 0.159 0.000 0.877 105 E CA -0.886 55.614 56.400 0.166 0.000 0.759 105 E CB 2.000 31.825 29.700 0.209 0.000 1.182 105 E HN 0.372 nan 8.360 nan 0.000 0.418 106 I N 4.652 125.308 120.570 0.143 0.000 2.329 106 I HA 0.053 4.227 4.170 0.006 0.000 0.295 106 I C 0.619 176.814 176.117 0.130 0.000 1.109 106 I CA 0.140 61.499 61.300 0.099 0.000 1.297 106 I CB 0.141 38.165 38.000 0.040 0.000 1.433 106 I HN 0.461 nan 8.210 nan 0.000 0.509 107 K N 8.131 128.605 120.400 0.124 0.000 2.402 107 K HA 0.144 4.468 4.320 0.006 0.000 0.285 107 K C 0.144 176.668 176.600 -0.126 0.000 1.054 107 K CA -0.168 56.192 56.287 0.122 0.000 1.001 107 K CB 0.574 33.147 32.500 0.121 0.000 0.946 107 K HN 0.646 nan 8.250 nan 0.000 0.473 108 R N 2.594 122.785 120.500 -0.515 0.000 3.076 108 R HA 0.611 4.955 4.340 0.006 0.000 0.239 108 R C -1.148 174.856 176.300 -0.494 0.000 1.392 108 R CA -0.828 54.986 56.100 -0.476 0.000 1.044 108 R CB 0.225 30.245 30.300 -0.467 0.000 1.389 108 R HN 0.366 nan 8.270 nan 0.000 0.498 109 A N 1.054 123.700 122.820 -0.291 0.000 2.450 109 A HA 0.241 4.565 4.320 0.006 0.000 0.255 109 A C -0.709 176.807 177.584 -0.113 0.000 1.096 109 A CA -0.327 51.619 52.037 -0.151 0.000 0.778 109 A CB -0.429 18.526 19.000 -0.074 0.000 1.031 109 A HN 0.664 nan 8.150 nan 0.000 0.494 110 D N 0.500 120.914 120.400 0.023 0.000 2.461 110 D HA 0.367 5.011 4.640 0.006 0.000 0.231 110 D C 0.265 176.674 176.300 0.181 0.000 1.208 110 D CA 2.069 56.182 54.000 0.189 0.000 0.879 110 D CB 0.419 41.319 40.800 0.167 0.000 1.220 110 D HN 0.905 nan 8.370 nan 0.000 0.480 111 A N 0.345 123.347 122.820 0.303 0.000 2.555 111 A HA 0.665 4.989 4.320 0.006 0.000 0.297 111 A C -0.942 176.848 177.584 0.344 0.000 1.060 111 A CA -0.415 51.774 52.037 0.254 0.000 0.710 111 A CB 1.196 20.318 19.000 0.203 0.000 1.282 111 A HN 0.572 nan 8.150 nan 0.000 0.399 112 A N 3.387 126.360 122.820 0.255 0.000 2.316 112 A HA 0.824 5.148 4.320 0.006 0.000 0.284 112 A C -2.167 175.531 177.584 0.190 0.000 1.115 112 A CA -1.446 50.738 52.037 0.244 0.000 0.812 112 A CB -0.136 18.965 19.000 0.167 0.000 1.064 112 A HN 0.629 nan 8.150 nan 0.000 0.489 113 P HA 0.203 nan 4.420 nan 0.000 0.274 113 P C -0.547 176.790 177.300 0.062 0.000 1.231 113 P CA 0.039 63.190 63.100 0.085 0.000 0.790 113 P CB 0.739 32.293 31.700 -0.243 0.000 0.951 114 T N 1.296 115.906 114.554 0.093 0.000 3.254 114 T HA 0.231 4.585 4.350 0.006 0.000 0.385 114 T C 0.296 175.036 174.700 0.066 0.000 1.528 114 T CA -0.404 61.738 62.100 0.071 0.000 1.212 114 T CB -0.358 68.560 68.868 0.083 0.000 1.145 114 T HN 0.103 nan 8.240 nan 0.000 0.631 115 V N 2.998 122.924 119.914 0.019 0.000 2.673 115 V HA 0.202 4.326 4.120 0.006 0.000 0.303 115 V C 0.576 176.688 176.094 0.029 0.000 1.046 115 V CA 0.215 62.519 62.300 0.008 0.000 1.126 115 V CB 0.667 32.454 31.823 -0.061 0.000 0.934 115 V HN 0.788 nan 8.190 nan 0.000 0.487 116 S N 4.963 120.709 115.700 0.076 0.000 2.538 116 S HA 0.694 5.168 4.470 0.006 0.000 0.288 116 S C -0.570 174.000 174.600 -0.050 0.000 1.108 116 S CA -0.447 57.765 58.200 0.020 0.000 0.971 116 S CB 1.914 65.230 63.200 0.193 0.000 1.041 116 S HN 0.675 nan 8.310 nan 0.000 0.483 117 I N 2.381 122.796 120.570 -0.258 0.000 2.646 117 I HA 0.732 4.905 4.170 0.006 0.000 0.299 117 I C -1.953 173.902 176.117 -0.437 0.000 1.036 117 I CA -1.102 60.129 61.300 -0.116 0.000 1.074 117 I CB 1.185 39.258 38.000 0.121 0.000 1.258 117 I HN 0.600 nan 8.210 nan 0.000 0.430 118 F N 6.623 126.658 119.950 0.142 0.000 2.561 118 F HA 0.529 5.060 4.527 0.007 0.000 0.313 118 F C -2.378 173.368 175.800 -0.090 0.000 1.126 118 F CA -1.783 56.213 58.000 -0.007 0.000 0.918 118 F CB 1.959 40.939 39.000 -0.033 0.000 1.199 118 F HN 0.223 nan 8.300 nan 0.000 0.444 119 P HA 0.241 nan 4.420 nan 0.000 0.286 119 P C -2.608 174.565 177.300 -0.211 0.000 1.261 119 P CA -1.583 61.266 63.100 -0.418 0.000 0.821 119 P CB 0.746 31.946 31.700 -0.833 0.000 1.013 120 P HA -0.083 nan 4.420 nan 0.000 0.269 120 P C 0.134 177.338 177.300 -0.161 0.000 1.185 120 P CA 0.533 63.469 63.100 -0.274 0.000 0.769 120 P CB 0.129 31.548 31.700 -0.469 0.000 0.809 121 S N 0.596 116.220 115.700 -0.127 0.000 2.562 121 S HA 0.183 4.657 4.470 0.006 0.000 0.275 121 S C 1.442 176.002 174.600 -0.066 0.000 1.281 121 S CA -0.474 57.677 58.200 -0.081 0.000 1.045 121 S CB 0.833 63.989 63.200 -0.073 0.000 0.962 121 S HN 0.410 nan 8.310 nan 0.000 0.503 122 S N 2.184 117.859 115.700 -0.041 0.000 2.380 122 S HA -0.222 4.252 4.470 0.006 0.000 0.229 122 S C 2.139 176.722 174.600 -0.028 0.000 1.050 122 S CA 1.846 60.031 58.200 -0.025 0.000 1.100 122 S CB -0.635 62.556 63.200 -0.015 0.000 0.984 122 S HN 0.958 nan 8.310 nan 0.000 0.434 123 E N 1.556 121.737 120.200 -0.031 0.000 2.160 123 E HA -0.273 4.081 4.350 0.006 0.000 0.195 123 E C 2.094 178.671 176.600 -0.039 0.000 0.991 123 E CA 1.277 57.660 56.400 -0.030 0.000 0.810 123 E CB -0.514 29.169 29.700 -0.029 0.000 0.742 123 E HN 0.730 nan 8.360 nan 0.000 0.466 124 Q N 0.471 120.238 119.800 -0.055 0.000 2.079 124 Q HA -0.129 4.214 4.340 0.006 0.000 0.200 124 Q C 2.285 178.248 176.000 -0.062 0.000 0.974 124 Q CA 0.868 56.630 55.803 -0.069 0.000 0.840 124 Q CB 0.070 28.748 28.738 -0.100 0.000 0.898 124 Q HN 0.198 nan 8.270 nan 0.000 0.430 125 L N 0.655 121.844 121.223 -0.057 0.000 2.043 125 L HA -0.189 4.155 4.340 0.006 0.000 0.212 125 L C 2.362 179.224 176.870 -0.014 0.000 1.075 125 L CA 1.995 56.817 54.840 -0.030 0.000 0.752 125 L CB -1.869 40.191 42.059 0.000 0.000 0.891 125 L HN 0.355 nan 8.230 nan 0.000 0.432 126 T N 0.369 114.914 114.554 -0.015 0.000 2.570 126 T HA -0.210 4.143 4.350 0.006 0.000 0.266 126 T C 1.898 176.591 174.700 -0.012 0.000 1.071 126 T CA 2.164 64.257 62.100 -0.010 0.000 1.172 126 T CB -0.418 68.442 68.868 -0.013 0.000 0.864 126 T HN 0.575 nan 8.240 nan 0.000 0.421 127 S N 0.846 116.534 115.700 -0.020 0.000 2.571 127 S HA 0.159 4.633 4.470 0.006 0.000 0.245 127 S C 1.511 176.099 174.600 -0.019 0.000 0.976 127 S CA 0.779 58.967 58.200 -0.021 0.000 0.954 127 S CB -0.886 62.298 63.200 -0.028 0.000 0.756 127 S HN 1.055 nan 8.310 nan 0.000 0.535 128 G N -0.522 108.269 108.800 -0.016 0.000 2.248 128 G HA2 0.195 4.158 3.960 0.006 0.000 0.252 128 G HA3 0.195 4.158 3.960 0.006 0.000 0.252 128 G C 0.131 175.019 174.900 -0.021 0.000 1.085 128 G CA -0.245 44.849 45.100 -0.009 0.000 0.845 128 G HN 1.321 nan 8.290 nan 0.000 0.494 129 G N -1.514 107.261 108.800 -0.041 0.000 2.690 129 G HA2 1.046 5.010 3.960 0.006 0.000 0.291 129 G HA3 1.046 5.010 3.960 0.006 0.000 0.291 129 G C -0.701 174.124 174.900 -0.124 0.000 1.403 129 G CA 0.146 45.205 45.100 -0.070 0.000 0.864 129 G HN 1.840 nan 8.290 nan 0.000 0.480 130 A N 0.053 122.764 122.820 -0.181 0.000 2.408 130 A HA 0.801 5.125 4.320 0.006 0.000 0.295 130 A C -0.600 176.781 177.584 -0.338 0.000 1.040 130 A CA -0.504 51.330 52.037 -0.339 0.000 0.707 130 A CB 1.690 20.383 19.000 -0.511 0.000 1.235 130 A HN 1.021 nan 8.150 nan 0.000 0.418 131 S N 1.144 116.637 115.700 -0.346 0.000 2.756 131 S HA 0.500 4.974 4.470 0.006 0.000 0.303 131 S C -0.539 173.864 174.600 -0.328 0.000 1.135 131 S CA -0.418 57.596 58.200 -0.310 0.000 1.066 131 S CB 1.380 64.447 63.200 -0.222 0.000 1.008 131 S HN 0.668 nan 8.310 nan 0.000 0.482 132 V N 4.305 123.984 119.914 -0.391 0.000 2.432 132 V HA 0.472 4.596 4.120 0.006 0.000 0.275 132 V C 0.027 175.993 176.094 -0.212 0.000 1.043 132 V CA -0.442 61.699 62.300 -0.265 0.000 0.925 132 V CB 1.418 33.056 31.823 -0.310 0.000 0.985 132 V HN 0.633 nan 8.190 nan 0.000 0.466 133 V N 3.914 123.829 119.914 0.002 0.000 2.667 133 V HA 0.514 4.638 4.120 0.006 0.000 0.308 133 V C -0.315 175.869 176.094 0.150 0.000 1.048 133 V CA -0.519 61.760 62.300 -0.036 0.000 0.928 133 V CB 2.011 33.642 31.823 -0.320 0.000 1.004 133 V HN 0.979 nan 8.190 nan 0.000 0.444 134 c N 4.948 123.585 118.600 0.062 0.000 2.446 134 c HA 0.691 5.265 4.570 0.006 0.000 0.329 134 c C -1.095 172.946 174.090 -0.083 0.000 1.166 134 c CA -0.698 55.658 56.329 0.047 0.000 1.341 134 c CB -0.039 42.491 42.510 0.033 0.000 1.970 134 c HN 0.668 nan 8.230 nan 0.000 0.452 135 F N 6.219 126.283 119.950 0.190 0.000 2.385 135 F HA 0.624 5.154 4.527 0.005 0.000 0.360 135 F C -0.044 175.796 175.800 0.066 0.000 1.122 135 F CA -0.790 57.290 58.000 0.134 0.000 1.090 135 F CB 1.195 40.319 39.000 0.208 0.000 1.150 135 F HN 0.278 nan 8.300 nan 0.000 0.472 136 L N 5.176 126.532 121.223 0.222 0.000 2.295 136 L HA 0.391 4.735 4.340 0.006 0.000 0.281 136 L C -0.181 176.873 176.870 0.306 0.000 1.018 136 L CA -0.188 54.720 54.840 0.113 0.000 0.841 136 L CB 0.452 42.414 42.059 -0.161 0.000 1.218 136 L HN 0.474 nan 8.230 nan 0.000 0.424 137 N N 3.133 121.996 118.700 0.272 0.000 2.417 137 N HA 0.318 5.062 4.740 0.006 0.000 0.300 137 N C -0.365 175.314 175.510 0.282 0.000 1.102 137 N CA -0.571 52.636 53.050 0.262 0.000 0.886 137 N CB 1.604 40.171 38.487 0.133 0.000 1.203 137 N HN 0.503 nan 8.380 nan 0.000 0.496 138 N N 0.857 119.656 118.700 0.165 0.000 2.688 138 N HA -0.203 4.541 4.740 0.006 0.000 0.258 138 N C -0.897 174.720 175.510 0.179 0.000 1.016 138 N CA 0.819 53.922 53.050 0.089 0.000 0.747 138 N CB -1.267 37.264 38.487 0.074 0.000 0.895 138 N HN 0.408 nan 8.380 nan 0.000 0.543 139 F N -1.030 118.993 119.950 0.122 0.000 2.613 139 F HA 0.859 5.390 4.527 0.006 0.000 0.342 139 F C -0.370 175.621 175.800 0.317 0.000 1.066 139 F CA -1.350 56.733 58.000 0.138 0.000 1.002 139 F CB 1.043 40.004 39.000 -0.066 0.000 1.319 139 F HN 0.025 nan 8.300 nan 0.000 0.495 140 Y N 0.870 121.424 120.300 0.424 0.000 2.522 140 Y HA 0.408 4.961 4.550 0.006 0.000 0.326 140 Y C -3.107 173.132 175.900 0.566 0.000 1.198 140 Y CA -2.294 56.057 58.100 0.419 0.000 1.112 140 Y CB 1.805 40.404 38.460 0.231 0.000 1.342 140 Y HN 0.560 nan 8.280 nan 0.000 0.460 141 P HA 0.122 nan 4.420 nan 0.000 0.275 141 P C -0.042 177.301 177.300 0.072 0.000 1.266 141 P CA -0.132 62.784 63.100 -0.308 0.000 0.793 141 P CB 1.325 32.925 31.700 -0.167 0.000 1.074 142 K N -0.255 119.953 120.400 -0.319 0.000 2.209 142 K HA -0.094 4.230 4.320 0.006 0.000 0.204 142 K C 0.353 176.974 176.600 0.034 0.000 1.048 142 K CA 0.923 56.972 56.287 -0.397 0.000 0.940 142 K CB -0.200 31.606 32.500 -1.157 0.000 0.729 142 K HN 0.412 nan 8.250 nan 0.000 0.451 143 D N 1.003 121.425 120.400 0.037 0.000 2.383 143 D HA 0.130 4.774 4.640 0.006 0.000 0.252 143 D C -0.458 176.021 176.300 0.298 0.000 1.166 143 D CA 0.602 54.662 54.000 0.101 0.000 0.879 143 D CB 0.788 41.606 40.800 0.030 0.000 1.164 143 D HN 0.206 nan 8.370 nan 0.000 0.462 144 I N 2.082 122.814 120.570 0.269 0.000 2.800 144 I HA 0.158 4.331 4.170 0.006 0.000 0.294 144 I C -1.674 174.542 176.117 0.165 0.000 1.538 144 I CA -0.637 60.785 61.300 0.203 0.000 1.010 144 I CB 1.999 39.978 38.000 -0.035 0.000 1.381 144 I HN 0.155 nan 8.210 nan 0.000 0.462 145 N N 5.426 124.169 118.700 0.070 0.000 2.442 145 N HA 0.528 5.272 4.740 0.006 0.000 0.274 145 N C -1.500 173.987 175.510 -0.039 0.000 1.002 145 N CA -0.474 52.605 53.050 0.047 0.000 0.910 145 N CB 2.412 40.923 38.487 0.040 0.000 1.244 145 N HN 0.172 nan 8.380 nan 0.000 0.492 146 V N 2.889 122.766 119.914 -0.062 0.000 2.483 146 V HA 0.429 4.553 4.120 0.006 0.000 0.295 146 V C -0.164 175.832 176.094 -0.163 0.000 1.035 146 V CA -0.477 61.717 62.300 -0.176 0.000 0.896 146 V CB 1.582 33.265 31.823 -0.233 0.000 0.986 146 V HN 0.543 nan 8.190 nan 0.000 0.447 147 K N 3.113 123.360 120.400 -0.255 0.000 2.375 147 K HA 0.537 4.860 4.320 0.006 0.000 0.249 147 K C -1.747 174.659 176.600 -0.322 0.000 0.942 147 K CA -0.486 55.699 56.287 -0.171 0.000 0.806 147 K CB 2.451 34.899 32.500 -0.086 0.000 1.227 147 K HN 0.571 nan 8.250 nan 0.000 0.430 148 W N 2.349 123.637 121.300 -0.020 0.000 2.361 148 W HA 0.361 5.024 4.660 0.005 0.000 0.314 148 W C -0.374 176.129 176.519 -0.027 0.000 1.041 148 W CA -0.553 56.782 57.345 -0.018 0.000 1.241 148 W CB 1.319 30.778 29.460 -0.001 0.000 1.279 148 W HN 0.170 nan 8.180 nan 0.000 0.436 149 K N 4.850 125.339 120.400 0.148 0.000 2.394 149 K HA 0.514 4.838 4.320 0.006 0.000 0.260 149 K C -0.658 175.948 176.600 0.009 0.000 0.967 149 K CA -0.698 55.622 56.287 0.054 0.000 0.855 149 K CB 1.734 34.225 32.500 -0.015 0.000 1.101 149 K HN 0.367 nan 8.250 nan 0.000 0.433 150 I N 3.343 123.884 120.570 -0.048 0.000 2.307 150 I HA 0.096 4.270 4.170 0.006 0.000 0.289 150 I C -0.430 175.601 176.117 -0.144 0.000 1.021 150 I CA -0.396 60.763 61.300 -0.235 0.000 1.224 150 I CB 0.903 38.713 38.000 -0.317 0.000 1.376 150 I HN 0.664 nan 8.210 nan 0.000 0.470 151 D N 5.634 125.927 120.400 -0.178 0.000 2.760 151 D HA -0.168 4.475 4.640 0.006 0.000 0.244 151 D C 1.203 177.465 176.300 -0.062 0.000 1.123 151 D CA 1.174 55.112 54.000 -0.103 0.000 0.719 151 D CB -0.853 39.908 40.800 -0.065 0.000 1.045 151 D HN 1.134 nan 8.370 nan 0.000 0.426 152 G N -0.317 108.444 108.800 -0.064 0.000 2.284 152 G HA2 -0.396 3.568 3.960 0.006 0.000 0.268 152 G HA3 -0.396 3.568 3.960 0.006 0.000 0.268 152 G C 0.485 175.369 174.900 -0.027 0.000 0.980 152 G CA 1.171 46.245 45.100 -0.043 0.000 0.631 152 G HN 0.878 nan 8.290 nan 0.000 0.548 153 S N -0.018 115.670 115.700 -0.021 0.000 2.586 153 S HA 0.535 5.009 4.470 0.006 0.000 0.274 153 S C 0.490 175.094 174.600 0.006 0.000 1.281 153 S CA 0.312 58.510 58.200 -0.003 0.000 1.035 153 S CB 1.399 64.605 63.200 0.011 0.000 0.962 153 S HN 0.568 nan 8.310 nan 0.000 0.512 154 E N 1.680 121.889 120.200 0.015 0.000 2.416 154 E HA 0.494 4.848 4.350 0.006 0.000 0.254 154 E C -0.408 176.218 176.600 0.043 0.000 1.241 154 E CA 0.042 56.460 56.400 0.030 0.000 0.969 154 E CB 0.484 30.199 29.700 0.025 0.000 0.999 154 E HN 0.510 nan 8.360 nan 0.000 0.481 155 R N 0.196 120.737 120.500 0.068 0.000 3.070 155 R HA 0.154 4.497 4.340 0.006 0.000 0.249 155 R C -1.329 175.030 176.300 0.098 0.000 1.124 155 R CA 0.048 56.190 56.100 0.070 0.000 1.111 155 R CB 0.123 30.466 30.300 0.073 0.000 1.268 155 R HN 0.656 nan 8.270 nan 0.000 0.466 156 Q N 1.216 121.056 119.800 0.066 0.000 2.113 156 Q HA 0.300 4.644 4.340 0.006 0.000 0.225 156 Q C -0.454 175.575 176.000 0.048 0.000 0.786 156 Q CA -0.342 55.506 55.803 0.074 0.000 0.989 156 Q CB 1.054 29.829 28.738 0.061 0.000 1.174 156 Q HN 0.463 nan 8.270 nan 0.000 0.470 157 N N -0.383 118.329 118.700 0.020 0.000 2.456 157 N HA 0.391 5.135 4.740 0.006 0.000 0.296 157 N C 0.479 175.967 175.510 -0.037 0.000 1.102 157 N CA 1.018 54.067 53.050 -0.002 0.000 0.924 157 N CB 1.259 39.742 38.487 -0.006 0.000 1.186 157 N HN 0.185 nan 8.380 nan 0.000 0.492 158 G N 0.678 109.453 108.800 -0.041 0.000 2.148 158 G HA2 -0.220 3.743 3.960 0.006 0.000 0.254 158 G HA3 -0.220 3.743 3.960 0.006 0.000 0.254 158 G C -0.428 174.405 174.900 -0.112 0.000 0.981 158 G CA 0.320 45.373 45.100 -0.078 0.000 0.670 158 G HN 0.512 nan 8.290 nan 0.000 0.528 159 V N 1.113 120.990 119.914 -0.062 0.000 2.368 159 V HA 0.565 4.688 4.120 0.006 0.000 0.266 159 V C 0.328 176.430 176.094 0.013 0.000 1.045 159 V CA -0.500 61.777 62.300 -0.038 0.000 0.899 159 V CB 1.359 33.237 31.823 0.092 0.000 1.006 159 V HN 0.266 nan 8.190 nan 0.000 0.470 160 L N 6.072 127.291 121.223 -0.007 0.000 2.287 160 L HA 0.530 4.874 4.340 0.006 0.000 0.287 160 L C -0.106 176.784 176.870 0.034 0.000 1.022 160 L CA 0.154 55.005 54.840 0.018 0.000 0.814 160 L CB 1.400 43.454 42.059 -0.009 0.000 1.217 160 L HN 0.554 nan 8.230 nan 0.000 0.420 161 N N 1.574 120.308 118.700 0.057 0.000 2.342 161 N HA 0.642 5.385 4.740 0.006 0.000 0.293 161 N C -1.149 174.375 175.510 0.024 0.000 1.026 161 N CA -0.344 52.694 53.050 -0.019 0.000 0.857 161 N CB 2.054 40.534 38.487 -0.012 0.000 1.256 161 N HN 0.394 nan 8.380 nan 0.000 0.484 162 S N 1.276 116.912 115.700 -0.107 0.000 2.541 162 S HA 0.587 5.061 4.470 0.006 0.000 0.280 162 S C -1.621 172.970 174.600 -0.015 0.000 1.112 162 S CA -0.667 57.577 58.200 0.074 0.000 0.925 162 S CB 0.674 63.927 63.200 0.088 0.000 1.067 162 S HN 0.395 nan 8.310 nan 0.000 0.479 163 W N 2.854 124.216 121.300 0.103 0.000 2.666 163 W HA 0.371 5.035 4.660 0.007 0.000 0.334 163 W C 0.306 176.888 176.519 0.106 0.000 1.051 163 W CA -0.720 56.695 57.345 0.117 0.000 1.224 163 W CB 1.894 31.398 29.460 0.073 0.000 1.405 163 W HN 0.733 nan 8.180 nan 0.000 0.513 164 T N -1.020 113.728 114.554 0.322 0.000 2.902 164 T HA 0.214 4.567 4.350 0.006 0.000 0.280 164 T C 0.058 174.921 174.700 0.272 0.000 0.992 164 T CA -0.705 61.526 62.100 0.219 0.000 1.015 164 T CB 1.756 70.705 68.868 0.135 0.000 1.044 164 T HN 0.179 nan 8.240 nan 0.000 0.520 165 D N 0.420 120.931 120.400 0.185 0.000 2.384 165 D HA 0.070 4.714 4.640 0.006 0.000 0.244 165 D C 0.339 176.715 176.300 0.127 0.000 1.251 165 D CA -0.195 53.920 54.000 0.192 0.000 0.961 165 D CB 0.567 41.432 40.800 0.109 0.000 1.116 165 D HN 0.652 nan 8.370 nan 0.000 0.484 166 Q N 1.143 120.964 119.800 0.036 0.000 2.289 166 Q HA -0.056 4.288 4.340 0.006 0.000 0.273 166 Q C -0.201 175.682 176.000 -0.196 0.000 1.029 166 Q CA -0.149 55.425 55.803 -0.382 0.000 0.896 166 Q CB 0.550 29.044 28.738 -0.406 0.000 1.182 166 Q HN 0.293 nan 8.270 nan 0.000 0.385 167 D N 2.235 122.502 120.400 -0.222 0.000 2.531 167 D HA -0.082 4.561 4.640 0.006 0.000 0.239 167 D C 0.513 176.763 176.300 -0.084 0.000 1.144 167 D CA 0.492 54.422 54.000 -0.116 0.000 0.869 167 D CB 0.895 41.627 40.800 -0.112 0.000 1.160 167 D HN 0.720 nan 8.370 nan 0.000 0.484 168 S N 3.254 118.929 115.700 -0.042 0.000 2.561 168 S HA -0.048 4.426 4.470 0.006 0.000 0.225 168 S C 1.311 175.901 174.600 -0.017 0.000 0.977 168 S CA 0.438 58.626 58.200 -0.019 0.000 0.926 168 S CB 0.374 63.574 63.200 0.000 0.000 0.769 168 S HN 0.471 nan 8.310 nan 0.000 0.533 169 K N 1.342 121.726 120.400 -0.027 0.000 2.216 169 K HA 0.074 4.397 4.320 0.006 0.000 0.207 169 K C 0.854 177.435 176.600 -0.031 0.000 1.041 169 K CA 1.183 57.458 56.287 -0.021 0.000 0.966 169 K CB -0.088 32.401 32.500 -0.017 0.000 0.955 169 K HN 0.530 nan 8.250 nan 0.000 0.468 170 D N -0.680 119.695 120.400 -0.043 0.000 2.368 170 D HA 0.091 4.734 4.640 0.006 0.000 0.218 170 D C -0.250 176.005 176.300 -0.074 0.000 1.112 170 D CA -0.108 53.863 54.000 -0.048 0.000 0.834 170 D CB 0.749 41.528 40.800 -0.035 0.000 0.953 170 D HN -0.104 nan 8.370 nan 0.000 0.505 171 S N -1.005 114.640 115.700 -0.092 0.000 3.358 171 S HA -0.229 4.244 4.470 0.006 0.000 0.309 171 S C 0.695 175.195 174.600 -0.166 0.000 1.247 171 S CA 1.188 59.313 58.200 -0.124 0.000 0.961 171 S CB -2.646 60.495 63.200 -0.098 0.000 1.074 171 S HN 0.827 nan 8.310 nan 0.000 0.625 172 T N -1.376 113.072 114.554 -0.177 0.000 2.912 172 T HA 0.728 5.082 4.350 0.006 0.000 0.280 172 T C -0.195 174.238 174.700 -0.444 0.000 0.989 172 T CA -0.597 61.393 62.100 -0.182 0.000 0.995 172 T CB 0.979 69.803 68.868 -0.072 0.000 1.077 172 T HN 0.194 nan 8.240 nan 0.000 0.531 173 Y N -0.701 119.394 120.300 -0.341 0.000 2.587 173 Y HA 0.648 5.201 4.550 0.006 0.000 0.337 173 Y C 0.459 175.905 175.900 -0.756 0.000 1.065 173 Y CA -0.809 56.993 58.100 -0.495 0.000 1.126 173 Y CB 2.611 40.719 38.460 -0.586 0.000 1.279 173 Y HN 0.782 nan 8.280 nan 0.000 0.489 174 S N 2.011 117.613 115.700 -0.163 0.000 2.541 174 S HA 0.732 5.206 4.470 0.006 0.000 0.271 174 S C -1.194 173.537 174.600 0.219 0.000 1.133 174 S CA -0.957 57.304 58.200 0.100 0.000 0.876 174 S CB 1.713 64.966 63.200 0.087 0.000 1.105 174 S HN 0.618 nan 8.310 nan 0.000 0.470 175 M N 0.229 120.000 119.600 0.286 0.000 2.531 175 M HA 0.801 5.285 4.480 0.006 0.000 0.286 175 M C -0.990 175.295 176.300 -0.025 0.000 1.232 175 M CA -0.559 54.685 55.300 -0.094 0.000 0.877 175 M CB 2.244 34.411 32.600 -0.721 0.000 1.726 175 M HN 0.420 nan 8.290 nan 0.000 0.463 176 S N 1.468 117.123 115.700 -0.075 0.000 2.566 176 S HA 0.584 5.058 4.470 0.006 0.000 0.324 176 S C -1.078 173.480 174.600 -0.070 0.000 1.081 176 S CA -0.464 57.761 58.200 0.041 0.000 1.105 176 S CB 1.117 64.422 63.200 0.175 0.000 0.981 176 S HN 0.819 nan 8.310 nan 0.000 0.464 177 S N 3.773 119.456 115.700 -0.029 0.000 2.422 177 S HA 0.567 5.040 4.470 0.006 0.000 0.308 177 S C -0.437 174.303 174.600 0.233 0.000 1.097 177 S CA -0.396 57.864 58.200 0.099 0.000 1.099 177 S CB 0.720 63.988 63.200 0.114 0.000 0.976 177 S HN 0.826 nan 8.310 nan 0.000 0.471 178 T N 6.258 120.872 114.554 0.099 0.000 2.963 178 T HA 0.417 4.771 4.350 0.006 0.000 0.328 178 T C -0.750 173.792 174.700 -0.263 0.000 1.048 178 T CA -0.685 61.374 62.100 -0.068 0.000 1.033 178 T CB 0.376 69.177 68.868 -0.112 0.000 1.010 178 T HN 0.580 nan 8.240 nan 0.000 0.469 179 L N 5.809 126.624 121.223 -0.681 0.000 2.367 179 L HA 0.617 4.961 4.340 0.006 0.000 0.275 179 L C 0.117 176.680 176.870 -0.512 0.000 1.129 179 L CA 0.642 54.986 54.840 -0.827 0.000 0.839 179 L CB 0.898 41.979 42.059 -1.629 0.000 1.133 179 L HN 0.687 nan 8.230 nan 0.000 0.453 180 T N 5.916 120.268 114.554 -0.337 0.000 2.940 180 T HA 0.840 5.194 4.350 0.006 0.000 0.288 180 T C -0.948 173.633 174.700 -0.199 0.000 1.033 180 T CA -0.406 61.548 62.100 -0.243 0.000 1.033 180 T CB 1.532 70.301 68.868 -0.164 0.000 1.079 180 T HN 0.765 nan 8.240 nan 0.000 0.496 181 L N -1.735 119.392 121.223 -0.160 0.000 3.189 181 L HA 0.530 4.874 4.340 0.006 0.000 0.244 181 L C -0.255 176.577 176.870 -0.064 0.000 0.980 181 L CA -0.962 53.821 54.840 -0.096 0.000 1.035 181 L CB 0.585 42.600 42.059 -0.074 0.000 1.625 181 L HN 0.662 nan 8.230 nan 0.000 0.447 182 T N 0.667 115.208 114.554 -0.021 0.000 2.923 182 T HA 0.019 4.372 4.350 0.006 0.000 0.309 182 T C 1.132 175.863 174.700 0.051 0.000 1.059 182 T CA 1.012 63.115 62.100 0.006 0.000 1.133 182 T CB 0.386 69.266 68.868 0.021 0.000 1.053 182 T HN 1.045 nan 8.240 nan 0.000 0.530 183 K N 2.454 122.880 120.400 0.044 0.000 2.211 183 K HA -0.148 4.176 4.320 0.006 0.000 0.204 183 K C 1.128 177.816 176.600 0.148 0.000 1.047 183 K CA 1.958 58.305 56.287 0.099 0.000 0.935 183 K CB -0.064 32.471 32.500 0.058 0.000 0.728 183 K HN 0.700 nan 8.250 nan 0.000 0.452 184 D N 0.674 121.135 120.400 0.102 0.000 2.091 184 D HA -0.179 4.464 4.640 0.006 0.000 0.199 184 D C 1.710 178.090 176.300 0.133 0.000 0.980 184 D CA 1.157 55.215 54.000 0.097 0.000 0.831 184 D CB -0.301 40.539 40.800 0.066 0.000 0.987 184 D HN 0.414 nan 8.370 nan 0.000 0.460 185 E N -0.883 119.398 120.200 0.134 0.000 2.268 185 E HA -0.204 4.150 4.350 0.006 0.000 0.195 185 E C 1.812 178.559 176.600 0.244 0.000 0.995 185 E CA 0.417 56.913 56.400 0.161 0.000 0.836 185 E CB -0.039 29.708 29.700 0.077 0.000 0.763 185 E HN 0.268 nan 8.360 nan 0.000 0.491 186 Y N 1.649 122.018 120.300 0.116 0.000 2.130 186 Y HA -0.153 4.400 4.550 0.005 0.000 0.287 186 Y C 2.043 178.099 175.900 0.260 0.000 1.124 186 Y CA 1.684 59.892 58.100 0.180 0.000 1.118 186 Y CB -0.211 38.266 38.460 0.028 0.000 0.994 186 Y HN -0.023 nan 8.280 nan 0.000 0.497 187 E N 0.971 121.219 120.200 0.080 0.000 2.086 187 E HA -0.252 4.102 4.350 0.006 0.000 0.200 187 E C 1.493 178.098 176.600 0.008 0.000 1.012 187 E CA 1.822 58.208 56.400 -0.023 0.000 0.812 187 E CB -0.559 29.174 29.700 0.054 0.000 0.743 187 E HN 0.621 nan 8.360 nan 0.000 0.453 188 R N 0.894 121.455 120.500 0.101 0.000 4.464 188 R HA 0.160 4.504 4.340 0.006 0.000 0.229 188 R C -0.575 175.714 176.300 -0.019 0.000 1.916 188 R CA 0.165 56.296 56.100 0.050 0.000 1.601 188 R CB -0.355 29.975 30.300 0.049 0.000 1.315 188 R HN 0.081 nan 8.270 nan 0.000 0.725 189 H N -1.239 117.802 119.070 -0.048 0.000 2.967 189 H HA 0.246 4.805 4.556 0.006 0.000 0.318 189 H C -0.513 174.755 175.328 -0.099 0.000 1.375 189 H CA -0.818 55.173 56.048 -0.096 0.000 1.132 189 H CB 1.500 31.186 29.762 -0.126 0.000 1.848 189 H HN 0.064 nan 8.280 nan 0.000 0.524 190 N N -0.502 118.163 118.700 -0.058 0.000 2.631 190 N HA 0.043 4.787 4.740 0.006 0.000 0.255 190 N C -0.543 174.935 175.510 -0.053 0.000 1.037 190 N CA 0.287 53.329 53.050 -0.012 0.000 0.919 190 N CB 0.718 39.191 38.487 -0.024 0.000 1.708 190 N HN 0.370 nan 8.380 nan 0.000 0.530 191 S N 1.185 116.772 115.700 -0.189 0.000 2.455 191 S HA 0.281 4.755 4.470 0.006 0.000 0.278 191 S C -1.111 173.228 174.600 -0.435 0.000 1.216 191 S CA -0.097 57.978 58.200 -0.208 0.000 1.055 191 S CB -0.190 62.921 63.200 -0.148 0.000 0.939 191 S HN 0.231 nan 8.310 nan 0.000 0.494 192 Y N 1.590 121.726 120.300 -0.274 0.000 2.376 192 Y HA 0.427 4.980 4.550 0.005 0.000 0.326 192 Y C 0.596 176.266 175.900 -0.383 0.000 0.970 192 Y CA -0.490 57.411 58.100 -0.332 0.000 1.248 192 Y CB 1.879 39.998 38.460 -0.567 0.000 1.117 192 Y HN 0.492 nan 8.280 nan 0.000 0.476 193 T N 3.002 117.534 114.554 -0.036 0.000 2.861 193 T HA 0.367 4.721 4.350 0.006 0.000 0.287 193 T C -1.369 173.206 174.700 -0.208 0.000 1.003 193 T CA -0.488 61.544 62.100 -0.113 0.000 0.977 193 T CB 0.684 69.481 68.868 -0.118 0.000 0.996 193 T HN 0.739 nan 8.240 nan 0.000 0.448 194 c N 5.473 123.841 118.600 -0.388 0.000 2.239 194 c HA 0.628 5.202 4.570 0.006 0.000 0.323 194 c C 0.047 173.873 174.090 -0.441 0.000 1.205 194 c CA -0.511 55.370 56.329 -0.746 0.000 1.584 194 c CB -0.994 41.005 42.510 -0.852 0.000 2.201 194 c HN 0.985 nan 8.230 nan 0.000 0.475 195 E N 4.034 123.997 120.200 -0.396 0.000 2.133 195 E HA 0.636 4.990 4.350 0.006 0.000 0.274 195 E C -0.585 175.878 176.600 -0.229 0.000 0.930 195 E CA -0.210 56.044 56.400 -0.243 0.000 0.770 195 E CB 1.455 31.053 29.700 -0.170 0.000 1.104 195 E HN 0.890 nan 8.360 nan 0.000 0.403 196 A N 3.535 126.244 122.820 -0.185 0.000 2.318 196 A HA 0.521 4.845 4.320 0.006 0.000 0.324 196 A C -0.522 177.008 177.584 -0.089 0.000 1.170 196 A CA -0.629 51.310 52.037 -0.163 0.000 0.810 196 A CB 1.431 20.306 19.000 -0.208 0.000 1.198 196 A HN 0.566 nan 8.150 nan 0.000 0.484 197 T N 2.085 116.607 114.554 -0.053 0.000 2.758 197 T HA 0.597 4.951 4.350 0.006 0.000 0.285 197 T C -0.711 174.034 174.700 0.075 0.000 0.981 197 T CA -0.024 62.077 62.100 0.001 0.000 0.965 197 T CB 0.588 69.456 68.868 -0.001 0.000 0.927 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 0.837 119.882 119.070 -0.042 0.000 2.996 198 H HA 0.380 4.940 4.556 0.006 0.000 0.368 198 H C 0.785 176.124 175.328 0.018 0.000 1.185 198 H CA -0.949 55.088 56.048 -0.018 0.000 1.160 198 H CB 1.748 31.481 29.762 -0.049 0.000 1.820 198 H HN 0.440 nan 8.280 nan 0.000 0.547 199 K N 1.448 121.488 120.400 -0.601 0.000 2.074 199 K HA -0.199 4.125 4.320 0.006 0.000 0.209 199 K C 1.492 177.904 176.600 -0.313 0.000 1.048 199 K CA 2.042 58.086 56.287 -0.407 0.000 0.926 199 K CB -0.263 32.018 32.500 -0.365 0.000 0.713 199 K HN 0.659 nan 8.250 nan 0.000 0.444 200 T N -0.172 114.118 114.554 -0.439 0.000 2.721 200 T HA -0.139 4.215 4.350 0.006 0.000 0.268 200 T C 0.899 175.614 174.700 0.025 0.000 1.038 200 T CA 1.679 63.769 62.100 -0.016 0.000 1.145 200 T CB -0.100 68.945 68.868 0.295 0.000 0.858 200 T HN 0.341 nan 8.240 nan 0.000 0.459 201 S N -1.836 113.877 115.700 0.021 0.000 2.667 201 S HA 0.560 5.034 4.470 0.006 0.000 0.292 201 S C 0.680 175.282 174.600 0.004 0.000 1.126 201 S CA -0.056 58.159 58.200 0.024 0.000 0.881 201 S CB 1.523 64.750 63.200 0.045 0.000 1.132 201 S HN 0.314 nan 8.310 nan 0.000 0.492 202 T N 1.188 115.745 114.554 0.004 0.000 3.160 202 T HA 0.240 4.594 4.350 0.006 0.000 0.210 202 T C 0.587 175.286 174.700 -0.002 0.000 0.940 202 T CA 0.898 62.997 62.100 -0.002 0.000 1.985 202 T CB -0.829 68.038 68.868 -0.001 0.000 1.524 202 T HN 0.652 nan 8.240 nan 0.000 0.428 203 S N 3.497 119.196 115.700 -0.003 0.000 2.554 203 S HA 0.169 4.643 4.470 0.006 0.000 0.290 203 S C -2.305 172.289 174.600 -0.010 0.000 1.309 203 S CA -0.694 57.502 58.200 -0.008 0.000 1.047 203 S CB 0.342 63.537 63.200 -0.008 0.000 0.828 203 S HN 0.563 nan 8.310 nan 0.000 0.509 204 P HA 0.118 nan 4.420 nan 0.000 0.271 204 P C -0.442 176.836 177.300 -0.036 0.000 1.216 204 P CA -0.424 62.658 63.100 -0.030 0.000 0.776 204 P CB 0.399 32.073 31.700 -0.042 0.000 0.881 205 I N 4.318 124.862 120.570 -0.042 0.000 2.416 205 I HA 0.135 4.308 4.170 0.006 0.000 0.288 205 I C -0.961 175.109 176.117 -0.078 0.000 1.051 205 I CA -0.356 60.916 61.300 -0.048 0.000 1.375 205 I CB 0.651 38.625 38.000 -0.043 0.000 1.407 205 I HN 0.022 nan 8.210 nan 0.000 0.516 206 V N 8.244 128.117 119.914 -0.069 0.000 2.487 206 V HA 0.444 4.567 4.120 0.006 0.000 0.298 206 V C -0.283 175.764 176.094 -0.078 0.000 1.028 206 V CA -0.802 61.445 62.300 -0.089 0.000 0.860 206 V CB 1.911 33.688 31.823 -0.077 0.000 0.991 206 V HN 0.649 nan 8.190 nan 0.000 0.427 207 K N 2.211 122.550 120.400 -0.101 0.000 2.316 207 K HA 0.884 5.208 4.320 0.006 0.000 0.251 207 K C -0.581 175.975 176.600 -0.074 0.000 0.934 207 K CA -0.149 56.096 56.287 -0.070 0.000 0.802 207 K CB 2.088 34.546 32.500 -0.070 0.000 1.171 207 K HN 0.808 nan 8.250 nan 0.000 0.426 208 S N 1.797 117.484 115.700 -0.022 0.000 2.661 208 S HA 0.832 5.305 4.470 0.006 0.000 0.268 208 S C -2.038 172.618 174.600 0.093 0.000 1.162 208 S CA -0.672 57.499 58.200 -0.048 0.000 0.817 208 S CB 0.301 63.445 63.200 -0.094 0.000 1.141 208 S HN 0.494 nan 8.310 nan 0.000 0.477 209 F N 0.148 120.158 119.950 0.099 0.000 2.741 209 F HA 0.783 5.313 4.527 0.005 0.000 0.311 209 F C -1.309 174.579 175.800 0.147 0.000 1.149 209 F CA -0.965 57.094 58.000 0.098 0.000 0.930 209 F CB 0.341 39.396 39.000 0.092 0.000 1.312 209 F HN 0.539 nan 8.300 nan 0.000 0.450 210 N N 0.513 119.502 118.700 0.481 0.000 2.545 210 N HA 0.844 5.588 4.740 0.006 0.000 0.289 210 N C -1.309 174.435 175.510 0.391 0.000 1.279 210 N CA -0.669 52.586 53.050 0.341 0.000 0.824 210 N CB 1.343 39.926 38.487 0.159 0.000 1.395 210 N HN 0.860 nan 8.380 nan 0.000 0.526 211 R N 0.000 120.649 120.500 0.248 0.000 2.786 211 R HA 0.000 4.344 4.340 0.006 0.000 0.208 211 R CA 0.000 56.195 56.100 0.159 0.000 0.921 211 R CB 0.000 30.368 30.300 0.114 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535