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 1jfq_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQIPSS LSASLGDRVS IScRASQDIN NFLNWYQQKP DGTIKLLIYF DATA SEQUENCE TSRSQSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNALPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNECA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 I N 1.153 121.729 120.570 0.010 0.000 2.325 2 I HA 0.414 4.584 4.170 0.000 0.000 0.291 2 I C 0.891 177.019 176.117 0.018 0.000 1.019 2 I CA -0.362 60.947 61.300 0.014 0.000 1.302 2 I CB 0.779 38.784 38.000 0.009 0.000 1.401 2 I HN 0.397 nan 8.210 nan 0.000 0.485 3 Q N 7.918 127.735 119.800 0.027 0.000 2.279 3 Q HA 0.537 4.877 4.340 0.000 0.000 0.256 3 Q C -0.611 175.414 176.000 0.042 0.000 0.937 3 Q CA -0.567 55.258 55.803 0.036 0.000 0.933 3 Q CB 1.304 30.065 28.738 0.038 0.000 1.189 3 Q HN 0.530 nan 8.270 nan 0.000 0.417 4 M N 3.158 122.787 119.600 0.049 0.000 2.149 4 M HA 0.413 4.894 4.480 0.000 0.000 0.342 4 M C -0.212 176.135 176.300 0.078 0.000 1.068 4 M CA -0.683 54.648 55.300 0.052 0.000 0.991 4 M CB 0.839 33.458 32.600 0.033 0.000 1.596 4 M HN 0.818 nan 8.290 nan 0.000 0.439 5 T N 1.051 115.654 114.554 0.081 0.000 2.792 5 T HA 0.613 4.963 4.350 0.000 0.000 0.280 5 T C -0.351 174.416 174.700 0.111 0.000 0.990 5 T CA -0.853 61.302 62.100 0.091 0.000 0.960 5 T CB 1.608 70.521 68.868 0.075 0.000 0.939 5 T HN 0.613 nan 8.240 nan 0.000 0.439 6 Q N 3.026 122.902 119.800 0.127 0.000 2.303 6 Q HA 0.410 4.751 4.340 0.000 0.000 0.257 6 Q C 0.959 177.033 176.000 0.123 0.000 0.941 6 Q CA -0.634 55.264 55.803 0.160 0.000 0.931 6 Q CB 1.734 30.584 28.738 0.187 0.000 1.215 6 Q HN 0.718 nan 8.270 nan 0.000 0.437 7 I N 2.777 123.419 120.570 0.121 0.000 2.076 7 I HA -0.164 4.006 4.170 0.000 0.000 0.237 7 I C -1.100 175.057 176.117 0.068 0.000 1.059 7 I CA 0.763 62.113 61.300 0.084 0.000 1.317 7 I CB -0.924 37.121 38.000 0.074 0.000 1.037 7 I HN 0.487 nan 8.210 nan 0.000 0.398 8 P HA 0.152 nan 4.420 nan 0.000 0.292 8 P C 0.287 177.620 177.300 0.055 0.000 1.326 8 P CA 0.075 63.205 63.100 0.050 0.000 0.787 8 P CB 1.725 33.450 31.700 0.042 0.000 0.903 9 S N 2.108 117.833 115.700 0.041 0.000 2.406 9 S HA 0.033 4.503 4.470 0.000 0.000 0.228 9 S C 0.670 175.285 174.600 0.024 0.000 1.020 9 S CA 0.871 59.090 58.200 0.033 0.000 0.965 9 S CB -0.123 63.091 63.200 0.024 0.000 0.798 9 S HN 0.621 nan 8.310 nan 0.000 0.488 10 S N -0.153 115.562 115.700 0.025 0.000 2.546 10 S HA 0.730 5.200 4.470 0.000 0.000 0.274 10 S C -1.185 173.437 174.600 0.037 0.000 1.121 10 S CA -0.899 57.318 58.200 0.029 0.000 0.887 10 S CB 1.875 65.082 63.200 0.011 0.000 1.094 10 S HN 0.365 nan 8.310 nan 0.000 0.474 11 L N 1.097 122.352 121.223 0.052 0.000 2.455 11 L HA 0.726 5.066 4.340 0.000 0.000 0.264 11 L C -1.346 175.566 176.870 0.070 0.000 0.968 11 L CA -0.237 54.633 54.840 0.050 0.000 0.827 11 L CB 2.240 44.321 42.059 0.037 0.000 1.317 11 L HN 0.846 nan 8.230 nan 0.000 0.407 12 S N 3.087 118.831 115.700 0.072 0.000 2.451 12 S HA 0.932 5.402 4.470 0.000 0.000 0.301 12 S C -0.516 174.123 174.600 0.065 0.000 1.116 12 S CA -0.328 57.932 58.200 0.100 0.000 1.093 12 S CB 1.661 64.945 63.200 0.140 0.000 1.017 12 S HN 0.797 nan 8.310 nan 0.000 0.482 13 A N 2.257 125.110 122.820 0.054 0.000 2.587 13 A HA 0.826 5.146 4.320 0.000 0.000 0.293 13 A C -0.687 176.903 177.584 0.010 0.000 1.087 13 A CA -0.796 51.253 52.037 0.021 0.000 0.692 13 A CB 1.336 20.335 19.000 -0.000 0.000 1.291 13 A HN 0.610 nan 8.150 nan 0.000 0.407 14 S N 0.558 116.253 115.700 -0.008 0.000 2.565 14 S HA 0.572 5.042 4.470 0.000 0.000 0.290 14 S C 0.045 174.628 174.600 -0.029 0.000 1.150 14 S CA -0.617 57.569 58.200 -0.023 0.000 1.058 14 S CB 0.826 64.010 63.200 -0.026 0.000 1.032 14 S HN 0.570 nan 8.310 nan 0.000 0.510 15 L N 2.238 123.442 121.223 -0.032 0.000 2.593 15 L HA 0.196 4.536 4.340 0.000 0.000 0.287 15 L C 1.578 178.424 176.870 -0.039 0.000 1.243 15 L CA 0.870 55.689 54.840 -0.034 0.000 0.890 15 L CB -0.448 41.591 42.059 -0.032 0.000 1.134 15 L HN 1.126 nan 8.230 nan 0.000 0.502 16 G N 1.507 110.278 108.800 -0.048 0.000 2.234 16 G HA2 -0.229 3.731 3.960 0.000 0.000 0.235 16 G HA3 -0.229 3.731 3.960 0.000 0.000 0.235 16 G C 0.142 175.008 174.900 -0.058 0.000 0.997 16 G CA -0.114 44.954 45.100 -0.052 0.000 0.623 16 G HN 0.611 nan 8.290 nan 0.000 0.514 17 D N 0.362 120.729 120.400 -0.055 0.000 2.368 17 D HA 0.412 5.052 4.640 0.000 0.000 0.240 17 D C 0.881 177.134 176.300 -0.079 0.000 1.169 17 D CA -0.127 53.839 54.000 -0.057 0.000 0.906 17 D CB 0.512 41.286 40.800 -0.044 0.000 1.187 17 D HN 0.432 nan 8.370 nan 0.000 0.435 18 R N 1.448 121.901 120.500 -0.077 0.000 2.221 18 R HA 0.395 4.735 4.340 0.000 0.000 0.327 18 R C -1.373 174.869 176.300 -0.097 0.000 1.033 18 R CA -0.474 55.568 56.100 -0.097 0.000 0.887 18 R CB 0.425 30.675 30.300 -0.082 0.000 1.057 18 R HN 0.144 nan 8.270 nan 0.000 0.455 19 V N 2.988 122.825 119.914 -0.128 0.000 2.581 19 V HA 0.404 4.524 4.120 0.000 0.000 0.303 19 V C -0.386 175.616 176.094 -0.154 0.000 1.041 19 V CA -0.517 61.707 62.300 -0.127 0.000 0.907 19 V CB 1.953 33.694 31.823 -0.138 0.000 0.994 19 V HN 0.811 nan 8.190 nan 0.000 0.442 20 S N 4.287 119.910 115.700 -0.128 0.000 2.571 20 S HA 0.747 5.217 4.470 0.000 0.000 0.284 20 S C -1.017 173.513 174.600 -0.116 0.000 1.128 20 S CA -0.477 57.642 58.200 -0.135 0.000 0.970 20 S CB 0.913 64.059 63.200 -0.089 0.000 1.039 20 S HN 0.526 nan 8.310 nan 0.000 0.485 21 I N 2.902 123.375 120.570 -0.162 0.000 2.474 21 I HA 0.415 4.585 4.170 0.000 0.000 0.294 21 I C -0.024 176.129 176.117 0.059 0.000 1.005 21 I CA -0.569 60.683 61.300 -0.081 0.000 1.113 21 I CB 2.268 40.158 38.000 -0.183 0.000 1.289 21 I HN 0.426 nan 8.210 nan 0.000 0.436 22 S N 3.972 119.771 115.700 0.166 0.000 2.565 22 S HA 0.486 4.956 4.470 0.000 0.000 0.290 22 S C -0.899 173.913 174.600 0.353 0.000 1.150 22 S CA -0.519 57.826 58.200 0.241 0.000 1.058 22 S CB 1.682 64.966 63.200 0.139 0.000 1.032 22 S HN 0.726 nan 8.310 nan 0.000 0.510 23 c N 4.178 123.001 118.600 0.371 0.000 2.446 23 c HA 0.641 5.211 4.570 0.000 0.000 0.329 23 c C -0.973 173.253 174.090 0.227 0.000 1.166 23 c CA -0.675 55.815 56.329 0.268 0.000 1.341 23 c CB 0.069 42.666 42.510 0.146 0.000 1.970 23 c HN 1.001 nan 8.230 nan 0.000 0.452 24 R N 4.019 124.611 120.500 0.155 0.000 2.562 24 R HA 0.780 5.120 4.340 0.000 0.000 0.298 24 R C -0.372 175.996 176.300 0.113 0.000 0.961 24 R CA -0.289 55.891 56.100 0.133 0.000 0.881 24 R CB 1.882 32.235 30.300 0.088 0.000 1.159 24 R HN 0.824 nan 8.270 nan 0.000 0.450 25 A N 0.863 123.760 122.820 0.128 0.000 2.306 25 A HA 0.320 4.640 4.320 0.000 0.000 0.330 25 A C 0.949 178.574 177.584 0.068 0.000 1.146 25 A CA -0.659 51.432 52.037 0.091 0.000 0.827 25 A CB 1.146 20.212 19.000 0.111 0.000 1.178 25 A HN 0.863 nan 8.150 nan 0.000 0.490 26 S N 0.133 115.862 115.700 0.050 0.000 2.515 26 S HA 0.024 4.494 4.470 0.000 0.000 0.231 26 S C 0.532 175.154 174.600 0.037 0.000 0.987 26 S CA 1.006 59.230 58.200 0.040 0.000 0.936 26 S CB -0.515 62.704 63.200 0.033 0.000 0.766 26 S HN 0.933 nan 8.310 nan 0.000 0.528 27 Q N -0.360 119.467 119.800 0.044 0.000 2.522 27 Q HA 0.403 4.743 4.340 0.000 0.000 0.285 27 Q C -1.966 174.066 176.000 0.054 0.000 0.982 27 Q CA -1.064 54.763 55.803 0.040 0.000 0.805 27 Q CB 0.404 29.161 28.738 0.032 0.000 1.457 27 Q HN -0.005 nan 8.270 nan 0.000 0.394 28 D N 0.879 121.307 120.400 0.047 0.000 2.586 28 D HA -0.029 4.611 4.640 0.000 0.000 0.234 28 D C -0.143 176.196 176.300 0.065 0.000 1.132 28 D CA 0.352 54.386 54.000 0.056 0.000 0.860 28 D CB 0.632 41.450 40.800 0.029 0.000 1.159 28 D HN 0.566 nan 8.370 nan 0.000 0.490 29 I N 3.008 123.638 120.570 0.100 0.000 3.976 29 I HA 0.053 4.223 4.170 0.000 0.000 0.337 29 I C 0.213 176.309 176.117 -0.036 0.000 1.359 29 I CA -0.082 61.256 61.300 0.064 0.000 1.098 29 I CB -0.481 37.551 38.000 0.055 0.000 1.027 29 I HN 0.452 nan 8.210 nan 0.000 0.394 30 N N 2.026 120.685 118.700 -0.067 0.000 2.727 30 N HA -0.301 4.440 4.740 0.000 0.000 0.249 30 N C 0.323 175.548 175.510 -0.474 0.000 1.048 30 N CA 1.112 54.002 53.050 -0.268 0.000 0.714 30 N CB -1.912 36.349 38.487 -0.377 0.000 0.959 30 N HN 0.495 nan 8.380 nan 0.000 0.544 31 N N -2.522 116.117 118.700 -0.102 0.000 2.900 31 N HA -0.241 4.499 4.740 0.000 0.000 0.240 31 N C -0.685 174.838 175.510 0.022 0.000 0.953 31 N CA 1.384 54.441 53.050 0.011 0.000 0.950 31 N CB -1.531 36.990 38.487 0.057 0.000 1.102 31 N HN 0.551 nan 8.380 nan 0.000 0.593 32 F N 1.131 121.130 119.950 0.081 0.000 2.661 32 F HA 0.243 4.770 4.527 0.000 0.000 0.356 32 F C 0.492 176.203 175.800 -0.147 0.000 1.244 32 F CA -0.357 57.644 58.000 0.002 0.000 1.290 32 F CB 0.277 39.245 39.000 -0.054 0.000 1.677 32 F HN 0.037 nan 8.300 nan 0.000 0.649 33 L N 3.292 124.483 121.223 -0.054 0.000 2.409 33 L HA 0.500 4.840 4.340 0.000 0.000 0.272 33 L C -1.249 175.512 176.870 -0.181 0.000 0.980 33 L CA -0.363 54.292 54.840 -0.308 0.000 0.826 33 L CB 1.762 43.350 42.059 -0.785 0.000 1.268 33 L HN 0.425 nan 8.230 nan 0.000 0.407 34 N N 3.511 122.067 118.700 -0.239 0.000 2.362 34 N HA 0.594 5.334 4.740 0.000 0.000 0.299 34 N C -1.764 173.509 175.510 -0.395 0.000 1.170 34 N CA -0.539 52.393 53.050 -0.196 0.000 0.825 34 N CB 1.683 40.075 38.487 -0.160 0.000 1.299 34 N HN 0.426 nan 8.380 nan 0.000 0.502 35 W N 0.756 121.878 121.300 -0.298 0.000 2.702 35 W HA 0.472 5.132 4.660 0.000 0.000 0.331 35 W C -1.106 175.172 176.519 -0.402 0.000 1.049 35 W CA -0.448 56.795 57.345 -0.169 0.000 1.230 35 W CB 0.980 30.438 29.460 -0.003 0.000 1.408 35 W HN 0.382 nan 8.180 nan 0.000 0.492 36 Y N 1.121 121.729 120.300 0.513 0.000 2.524 36 Y HA 0.400 4.950 4.550 0.000 0.000 0.344 36 Y C -0.114 175.984 175.900 0.330 0.000 1.012 36 Y CA -1.364 56.952 58.100 0.359 0.000 1.068 36 Y CB 2.131 40.783 38.460 0.319 0.000 1.249 36 Y HN 0.289 nan 8.280 nan 0.000 0.468 37 Q N 2.548 122.514 119.800 0.276 0.000 2.331 37 Q HA 0.339 4.679 4.340 0.000 0.000 0.267 37 Q C -1.486 174.515 176.000 0.002 0.000 1.006 37 Q CA -0.861 54.905 55.803 -0.061 0.000 0.818 37 Q CB 1.678 30.314 28.738 -0.169 0.000 1.276 37 Q HN 0.791 nan 8.270 nan 0.000 0.450 38 Q N 4.180 123.958 119.800 -0.036 0.000 2.368 38 Q HA 0.288 4.628 4.340 0.000 0.000 0.263 38 Q C -0.936 175.040 176.000 -0.040 0.000 1.009 38 Q CA -0.637 55.193 55.803 0.044 0.000 0.818 38 Q CB 1.053 29.915 28.738 0.207 0.000 1.239 38 Q HN 0.469 nan 8.270 nan 0.000 0.464 39 K N 4.037 124.421 120.400 -0.026 0.000 2.219 39 K HA 0.121 4.441 4.320 0.000 0.000 0.258 39 K C -1.710 174.890 176.600 0.001 0.000 1.008 39 K CA -1.502 54.772 56.287 -0.021 0.000 0.928 39 K CB 0.593 33.091 32.500 -0.003 0.000 0.983 39 K HN 0.506 nan 8.250 nan 0.000 0.484 40 P HA -0.193 nan 4.420 nan 0.000 0.222 40 P C 0.208 177.520 177.300 0.021 0.000 1.142 40 P CA 1.439 64.552 63.100 0.021 0.000 0.788 40 P CB -0.012 31.703 31.700 0.026 0.000 0.767 41 D N -2.082 118.327 120.400 0.015 0.000 2.319 41 D HA 0.180 4.820 4.640 0.000 0.000 0.230 41 D C 1.462 177.768 176.300 0.010 0.000 1.094 41 D CA 0.384 54.392 54.000 0.013 0.000 0.856 41 D CB -0.685 40.121 40.800 0.010 0.000 0.915 41 D HN 0.206 nan 8.370 nan 0.000 0.517 42 G N -0.003 108.804 108.800 0.012 0.000 2.253 42 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 42 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 42 G C 0.604 175.501 174.900 -0.005 0.000 0.998 42 G CA 0.483 45.586 45.100 0.006 0.000 0.621 42 G HN 0.770 nan 8.290 nan 0.000 0.524 43 T N -0.502 114.052 114.554 -0.001 0.000 2.899 43 T HA 0.609 4.959 4.350 0.000 0.000 0.295 43 T C 0.292 174.995 174.700 0.004 0.000 1.033 43 T CA 0.177 62.274 62.100 -0.004 0.000 1.084 43 T CB 2.373 71.243 68.868 0.002 0.000 0.979 43 T HN 1.490 nan 8.240 nan 0.000 0.532 44 I N -0.312 120.260 120.570 0.003 0.000 2.689 44 I HA 0.754 4.924 4.170 0.000 0.000 0.299 44 I C -1.248 174.913 176.117 0.074 0.000 1.059 44 I CA -1.117 60.203 61.300 0.035 0.000 1.055 44 I CB 1.930 39.926 38.000 -0.006 0.000 1.243 44 I HN 0.723 nan 8.210 nan 0.000 0.425 45 K N 6.447 126.929 120.400 0.135 0.000 2.482 45 K HA 0.488 4.808 4.320 0.000 0.000 0.257 45 K C -1.448 175.313 176.600 0.268 0.000 0.969 45 K CA -0.906 55.474 56.287 0.156 0.000 0.842 45 K CB 2.471 35.018 32.500 0.077 0.000 1.359 45 K HN 0.567 nan 8.250 nan 0.000 0.441 46 L N 2.975 124.342 121.223 0.240 0.000 2.349 46 L HA 0.099 4.439 4.340 0.000 0.000 0.275 46 L C -0.154 176.745 176.870 0.049 0.000 1.115 46 L CA -0.135 54.790 54.840 0.142 0.000 0.820 46 L CB 0.830 42.973 42.059 0.141 0.000 1.135 46 L HN 0.645 nan 8.230 nan 0.000 0.445 47 L N 5.511 126.729 121.223 -0.008 0.000 2.453 47 L HA 0.336 4.676 4.340 0.000 0.000 0.190 47 L C 0.131 177.028 176.870 0.045 0.000 1.093 47 L CA 0.879 55.699 54.840 -0.033 0.000 0.834 47 L CB 0.318 42.322 42.059 -0.093 0.000 1.090 47 L HN 0.396 nan 8.230 nan 0.000 0.489 48 I N -0.770 119.860 120.570 0.100 0.000 2.647 48 I HA 0.290 4.460 4.170 0.000 0.000 0.295 48 I C -1.018 175.209 176.117 0.183 0.000 1.078 48 I CA -0.815 60.564 61.300 0.131 0.000 1.048 48 I CB 1.654 39.762 38.000 0.180 0.000 1.239 48 I HN 0.146 nan 8.210 nan 0.000 0.421 49 Y N 3.342 123.703 120.300 0.102 0.000 2.576 49 Y HA 0.648 5.198 4.550 0.000 0.000 0.346 49 Y C -0.012 176.037 175.900 0.248 0.000 1.018 49 Y CA -1.800 56.368 58.100 0.114 0.000 1.050 49 Y CB 0.869 39.380 38.460 0.084 0.000 1.280 49 Y HN 0.410 nan 8.280 nan 0.000 0.474 50 F N 2.282 122.329 119.950 0.163 0.000 3.027 50 F HA -0.333 4.194 4.527 0.000 0.000 0.276 50 F C 0.829 176.644 175.800 0.025 0.000 0.967 50 F CA 1.390 59.467 58.000 0.128 0.000 0.929 50 F CB -1.844 37.261 39.000 0.174 0.000 0.873 50 F HN 1.012 nan 8.300 nan 0.000 0.787 51 T N -1.652 112.993 114.554 0.152 0.000 12.209 51 T HA -0.322 4.028 4.350 0.000 0.000 0.417 51 T C 1.010 175.761 174.700 0.085 0.000 1.458 51 T CA 3.109 65.268 62.100 0.099 0.000 2.409 51 T CB -1.366 67.557 68.868 0.092 0.000 2.842 51 T HN 1.430 nan 8.240 nan 0.000 0.841 52 S N -0.388 115.271 115.700 -0.067 0.000 2.893 52 S HA 0.520 4.990 4.470 0.000 0.000 0.258 52 S C -0.039 174.457 174.600 -0.174 0.000 1.034 52 S CA -0.590 57.559 58.200 -0.084 0.000 1.167 52 S CB 0.740 63.885 63.200 -0.092 0.000 1.137 52 S HN 0.413 nan 8.310 nan 0.000 0.650 53 R N 2.379 122.676 120.500 -0.338 0.000 2.298 53 R HA 0.561 4.901 4.340 0.000 0.000 0.310 53 R C -0.011 176.008 176.300 -0.468 0.000 1.068 53 R CA 0.111 55.893 56.100 -0.531 0.000 0.957 53 R CB 1.025 30.699 30.300 -1.043 0.000 1.003 53 R HN 0.280 nan 8.270 nan 0.000 0.454 54 S N 2.047 117.638 115.700 -0.183 0.000 2.537 54 S HA 0.132 4.602 4.470 0.000 0.000 0.275 54 S C -0.396 174.286 174.600 0.137 0.000 1.272 54 S CA -0.664 57.530 58.200 -0.010 0.000 1.050 54 S CB 0.800 64.019 63.200 0.032 0.000 0.961 54 S HN 0.460 nan 8.310 nan 0.000 0.496 55 Q N 2.977 122.910 119.800 0.222 0.000 2.340 55 Q HA 0.344 4.684 4.340 0.000 0.000 0.249 55 Q C 0.042 176.139 176.000 0.163 0.000 0.957 55 Q CA 0.211 56.188 55.803 0.289 0.000 0.882 55 Q CB 1.079 29.953 28.738 0.226 0.000 1.235 55 Q HN 0.699 nan 8.270 nan 0.000 0.439 56 S N 2.430 118.216 115.700 0.143 0.000 2.558 56 S HA 0.318 4.789 4.470 0.000 0.000 0.291 56 S C 0.931 175.578 174.600 0.077 0.000 1.306 56 S CA 1.147 59.405 58.200 0.096 0.000 1.056 56 S CB -0.414 62.831 63.200 0.075 0.000 0.836 56 S HN 1.272 nan 8.310 nan 0.000 0.504 57 G N 1.786 110.627 108.800 0.069 0.000 2.179 57 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 57 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 57 G C 0.228 175.170 174.900 0.069 0.000 0.977 57 G CA 0.303 45.440 45.100 0.062 0.000 0.641 57 G HN 1.894 nan 8.290 nan 0.000 0.533 58 V N -1.458 118.502 119.914 0.078 0.000 2.532 58 V HA 0.827 4.947 4.120 0.000 0.000 0.295 58 V C -1.499 174.688 176.094 0.154 0.000 1.041 58 V CA -2.482 59.871 62.300 0.087 0.000 0.926 58 V CB 1.222 33.058 31.823 0.023 0.000 0.992 58 V HN 0.054 nan 8.190 nan 0.000 0.457 59 P HA 0.081 nan 4.420 nan 0.000 0.263 59 P C 0.929 178.367 177.300 0.230 0.000 1.175 59 P CA 0.695 63.943 63.100 0.246 0.000 0.761 59 P CB 0.641 32.543 31.700 0.337 0.000 0.794 60 S N 2.787 118.550 115.700 0.105 0.000 2.603 60 S HA -0.129 4.341 4.470 0.000 0.000 0.229 60 S C 1.248 175.849 174.600 0.003 0.000 0.972 60 S CA 0.243 58.480 58.200 0.061 0.000 0.935 60 S CB -0.588 62.628 63.200 0.027 0.000 0.769 60 S HN 0.553 nan 8.310 nan 0.000 0.536 61 R N -0.442 120.015 120.500 -0.072 0.000 2.299 61 R HA 0.270 4.610 4.340 0.000 0.000 0.197 61 R C -0.558 175.536 176.300 -0.344 0.000 0.971 61 R CA -0.002 55.954 56.100 -0.240 0.000 1.030 61 R CB -0.425 29.667 30.300 -0.347 0.000 0.932 61 R HN 0.403 nan 8.270 nan 0.000 0.477 62 F N 1.960 121.873 119.950 -0.061 0.000 2.408 62 F HA 0.341 4.868 4.527 0.000 0.000 0.344 62 F C 0.491 176.233 175.800 -0.097 0.000 1.112 62 F CA -0.456 57.485 58.000 -0.098 0.000 1.096 62 F CB 1.724 40.684 39.000 -0.066 0.000 1.129 62 F HN 0.041 nan 8.300 nan 0.000 0.486 63 S N 1.433 117.151 115.700 0.029 0.000 2.579 63 S HA 0.950 5.420 4.470 0.000 0.000 0.272 63 S C -0.760 173.803 174.600 -0.062 0.000 1.141 63 S CA -0.802 57.389 58.200 -0.016 0.000 0.843 63 S CB 1.837 65.013 63.200 -0.041 0.000 1.122 63 S HN 0.949 nan 8.310 nan 0.000 0.468 64 G N 0.095 108.877 108.800 -0.030 0.000 2.619 64 G HA2 0.807 4.767 3.960 0.000 0.000 0.296 64 G HA3 0.807 4.767 3.960 0.000 0.000 0.296 64 G C -0.795 174.143 174.900 0.064 0.000 1.334 64 G CA -0.316 44.787 45.100 0.005 0.000 0.934 64 G HN 1.719 nan 8.290 nan 0.000 0.476 65 S N -1.423 114.357 115.700 0.133 0.000 2.727 65 S HA 0.962 5.432 4.470 0.000 0.000 0.278 65 S C -0.014 174.685 174.600 0.165 0.000 1.186 65 S CA 0.146 58.410 58.200 0.108 0.000 0.836 65 S CB 1.454 64.667 63.200 0.021 0.000 1.186 65 S HN 2.713 nan 8.310 nan 0.000 0.499 66 G N -0.229 108.588 108.800 0.029 0.000 2.423 66 G HA2 0.476 4.436 3.960 0.000 0.000 0.684 66 G HA3 0.476 4.436 3.960 0.000 0.000 0.684 66 G C -0.617 174.108 174.900 -0.291 0.000 1.309 66 G CA 0.171 45.157 45.100 -0.190 0.000 0.950 66 G HN 2.364 nan 8.290 nan 0.000 0.587 67 S N -1.506 113.833 115.700 -0.602 0.000 2.611 67 S HA 0.951 5.422 4.470 0.000 0.000 0.268 67 S C 1.095 175.456 174.600 -0.398 0.000 1.156 67 S CA 0.677 58.661 58.200 -0.360 0.000 0.817 67 S CB 1.231 64.346 63.200 -0.142 0.000 1.122 67 S HN 3.064 nan 8.310 nan 0.000 0.466 68 G N 1.522 110.251 108.800 -0.119 0.000 2.675 68 G HA2 -0.340 3.620 3.960 0.000 0.000 0.312 68 G HA3 -0.340 3.620 3.960 0.000 0.000 0.312 68 G C 0.774 175.685 174.900 0.019 0.000 1.186 68 G CA 1.664 46.734 45.100 -0.051 0.000 0.965 68 G HN 2.257 nan 8.290 nan 0.000 0.548 69 T N -1.910 112.608 114.554 -0.059 0.000 3.084 69 T HA 0.483 4.833 4.350 0.000 0.000 0.270 69 T C -0.283 174.398 174.700 -0.033 0.000 1.008 69 T CA 0.842 62.973 62.100 0.050 0.000 0.900 69 T CB 0.692 69.582 68.868 0.037 0.000 1.084 69 T HN 0.485 nan 8.240 nan 0.000 0.538 70 D N 1.145 121.327 120.400 -0.363 0.000 2.593 70 D HA 0.502 5.142 4.640 0.000 0.000 0.251 70 D C -1.277 174.648 176.300 -0.625 0.000 1.140 70 D CA -0.298 53.525 54.000 -0.294 0.000 0.855 70 D CB 1.603 42.297 40.800 -0.177 0.000 1.267 70 D HN 0.267 nan 8.370 nan 0.000 0.532 71 Y N -0.160 120.207 120.300 0.112 0.000 2.581 71 Y HA 0.540 5.090 4.550 0.000 0.000 0.345 71 Y C 0.143 176.214 175.900 0.285 0.000 1.036 71 Y CA -0.791 57.420 58.100 0.185 0.000 1.042 71 Y CB 2.182 40.767 38.460 0.208 0.000 1.289 71 Y HN 0.204 nan 8.280 nan 0.000 0.471 72 S N 1.372 117.321 115.700 0.415 0.000 2.556 72 S HA 0.734 5.204 4.470 0.000 0.000 0.271 72 S C -2.010 172.593 174.600 0.005 0.000 1.135 72 S CA -0.811 57.530 58.200 0.236 0.000 0.858 72 S CB 2.354 65.595 63.200 0.070 0.000 1.114 72 S HN 0.600 nan 8.310 nan 0.000 0.468 73 L N 1.791 122.756 121.223 -0.430 0.000 2.356 73 L HA 0.811 5.152 4.340 0.000 0.000 0.277 73 L C -0.394 176.210 176.870 -0.444 0.000 0.996 73 L CA 0.156 54.535 54.840 -0.768 0.000 0.822 73 L CB 1.816 42.857 42.059 -1.697 0.000 1.256 73 L HN 1.000 nan 8.230 nan 0.000 0.413 74 T N 4.983 119.361 114.554 -0.292 0.000 2.824 74 T HA 0.631 4.981 4.350 0.000 0.000 0.282 74 T C -0.396 174.155 174.700 -0.248 0.000 0.993 74 T CA -0.528 61.432 62.100 -0.234 0.000 0.967 74 T CB 0.622 69.394 68.868 -0.158 0.000 0.960 74 T HN 0.502 nan 8.240 nan 0.000 0.441 75 I N 4.938 125.329 120.570 -0.300 0.000 2.304 75 I HA 0.213 4.383 4.170 0.000 0.000 0.291 75 I C 1.769 177.710 176.117 -0.293 0.000 1.018 75 I CA -0.681 60.366 61.300 -0.422 0.000 1.260 75 I CB 1.767 39.498 38.000 -0.449 0.000 1.390 75 I HN 0.941 nan 8.210 nan 0.000 0.475 76 S N 4.804 120.336 115.700 -0.279 0.000 2.383 76 S HA -0.106 4.364 4.470 0.000 0.000 0.227 76 S C 0.500 175.004 174.600 -0.160 0.000 1.026 76 S CA 0.729 58.818 58.200 -0.184 0.000 0.981 76 S CB -0.438 62.672 63.200 -0.150 0.000 0.818 76 S HN 0.868 nan 8.310 nan 0.000 0.472 77 N N 0.088 118.677 118.700 -0.185 0.000 2.594 77 N HA 0.432 5.172 4.740 0.000 0.000 0.280 77 N C -1.393 174.026 175.510 -0.152 0.000 1.156 77 N CA -0.748 52.220 53.050 -0.137 0.000 0.831 77 N CB 0.900 39.323 38.487 -0.106 0.000 1.379 77 N HN 0.137 nan 8.380 nan 0.000 0.536 78 L N 1.387 122.532 121.223 -0.130 0.000 2.601 78 L HA 0.096 4.436 4.340 0.000 0.000 0.277 78 L C -0.060 176.768 176.870 -0.069 0.000 1.219 78 L CA 1.073 55.849 54.840 -0.106 0.000 0.915 78 L CB 0.049 42.067 42.059 -0.068 0.000 1.160 78 L HN 0.590 nan 8.230 nan 0.000 0.494 79 E N 3.365 123.533 120.200 -0.052 0.000 2.232 79 E HA 0.168 4.518 4.350 0.000 0.000 0.264 79 E C 0.203 176.811 176.600 0.015 0.000 0.973 79 E CA -0.583 55.806 56.400 -0.018 0.000 0.849 79 E CB 1.337 31.031 29.700 -0.010 0.000 1.198 79 E HN 0.616 nan 8.360 nan 0.000 0.407 80 Q N 0.493 120.302 119.800 0.015 0.000 2.124 80 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 80 Q C 1.585 177.615 176.000 0.049 0.000 0.977 80 Q CA 1.800 57.617 55.803 0.023 0.000 0.850 80 Q CB 0.105 28.848 28.738 0.008 0.000 0.901 80 Q HN 0.532 nan 8.270 nan 0.000 0.429 81 E N 0.026 120.263 120.200 0.061 0.000 2.401 81 E HA -0.192 4.158 4.350 0.000 0.000 0.199 81 E C 0.449 177.133 176.600 0.139 0.000 1.023 81 E CA 1.090 57.541 56.400 0.085 0.000 0.859 81 E CB 0.013 29.764 29.700 0.086 0.000 0.780 81 E HN 0.306 nan 8.360 nan 0.000 0.523 82 D N 0.812 121.312 120.400 0.167 0.000 2.349 82 D HA 0.030 4.671 4.640 0.000 0.000 0.224 82 D C 0.292 176.756 176.300 0.274 0.000 1.029 82 D CA 0.196 54.369 54.000 0.289 0.000 0.879 82 D CB 0.134 41.078 40.800 0.239 0.000 0.906 82 D HN 0.199 nan 8.370 nan 0.000 0.528 83 I N 1.818 122.483 120.570 0.159 0.000 2.578 83 I HA 0.257 4.428 4.170 0.000 0.000 0.286 83 I C 0.734 176.910 176.117 0.097 0.000 1.126 83 I CA -0.017 61.363 61.300 0.133 0.000 1.380 83 I CB -0.746 37.303 38.000 0.081 0.000 1.408 83 I HN -0.127 nan 8.210 nan 0.000 0.532 84 A N 5.435 128.313 122.820 0.096 0.000 2.483 84 A HA 0.734 5.054 4.320 0.000 0.000 0.306 84 A C -0.624 176.894 177.584 -0.110 0.000 1.137 84 A CA -0.546 51.446 52.037 -0.074 0.000 0.626 84 A CB 1.072 19.906 19.000 -0.277 0.000 1.352 84 A HN 0.412 nan 8.150 nan 0.000 0.508 85 T N 1.016 115.424 114.554 -0.243 0.000 2.779 85 T HA 0.626 4.976 4.350 0.000 0.000 0.280 85 T C -1.484 172.958 174.700 -0.429 0.000 0.987 85 T CA 0.264 62.217 62.100 -0.245 0.000 0.966 85 T CB 0.278 69.023 68.868 -0.206 0.000 0.933 85 T HN 0.346 nan 8.240 nan 0.000 0.442 86 Y N 1.943 122.155 120.300 -0.146 0.000 2.377 86 Y HA 0.633 5.183 4.550 0.000 0.000 0.339 86 Y C -0.419 175.489 175.900 0.013 0.000 1.011 86 Y CA -1.228 56.912 58.100 0.066 0.000 1.093 86 Y CB 1.188 39.739 38.460 0.152 0.000 1.201 86 Y HN 0.553 nan 8.280 nan 0.000 0.455 87 F N 2.141 122.423 119.950 0.553 0.000 2.529 87 F HA 0.534 5.061 4.527 0.000 0.000 0.320 87 F C -0.111 175.904 175.800 0.359 0.000 1.118 87 F CA -1.210 57.062 58.000 0.454 0.000 0.915 87 F CB 1.133 40.367 39.000 0.389 0.000 1.161 87 F HN 0.530 nan 8.300 nan 0.000 0.445 88 c N 1.873 120.539 118.600 0.111 0.000 2.398 88 c HA 0.793 5.363 4.570 0.000 0.000 0.364 88 c C -0.460 173.561 174.090 -0.116 0.000 1.219 88 c CA -0.578 55.424 56.329 -0.546 0.000 2.312 88 c CB 1.362 43.162 42.510 -1.182 0.000 2.428 88 c HN 0.874 nan 8.230 nan 0.000 0.564 89 Q N 1.578 121.223 119.800 -0.258 0.000 2.315 89 Q HA 0.435 4.775 4.340 0.000 0.000 0.273 89 Q C -1.493 174.307 176.000 -0.333 0.000 1.053 89 Q CA -0.049 55.532 55.803 -0.371 0.000 0.817 89 Q CB 2.286 30.718 28.738 -0.509 0.000 1.326 89 Q HN 0.984 nan 8.270 nan 0.000 0.423 90 Q N 0.852 120.469 119.800 -0.304 0.000 2.241 90 Q HA 0.670 5.010 4.340 0.000 0.000 0.254 90 Q C 0.043 175.952 176.000 -0.152 0.000 0.917 90 Q CA -0.313 55.373 55.803 -0.195 0.000 0.919 90 Q CB 1.512 30.173 28.738 -0.129 0.000 1.237 90 Q HN 0.688 nan 8.270 nan 0.000 0.434 91 G N 1.958 110.721 108.800 -0.061 0.000 4.144 91 G HA2 0.026 3.986 3.960 0.000 0.000 0.297 91 G HA3 0.026 3.986 3.960 0.000 0.000 0.297 91 G C 0.201 175.091 174.900 -0.017 0.000 1.090 91 G CA -0.283 44.772 45.100 -0.074 0.000 0.870 91 G HN 0.675 nan 8.290 nan 0.000 0.532 92 N N 0.513 119.265 118.700 0.086 0.000 2.368 92 N HA 0.333 5.073 4.740 0.000 0.000 0.176 92 N C 0.815 176.364 175.510 0.065 0.000 1.021 92 N CA 1.081 54.248 53.050 0.196 0.000 0.888 92 N CB 0.318 38.926 38.487 0.202 0.000 0.995 92 N HN 0.362 nan 8.380 nan 0.000 0.437 93 A N -0.776 122.050 122.820 0.010 0.000 2.602 93 A HA 0.553 4.873 4.320 0.000 0.000 0.290 93 A C -1.584 175.982 177.584 -0.030 0.000 1.114 93 A CA -0.721 51.311 52.037 -0.008 0.000 0.683 93 A CB 0.552 19.558 19.000 0.010 0.000 1.281 93 A HN 0.094 nan 8.150 nan 0.000 0.416 94 L N 1.988 123.194 121.223 -0.028 0.000 2.357 94 L HA 0.493 4.834 4.340 0.000 0.000 0.273 94 L C -1.650 175.209 176.870 -0.018 0.000 1.080 94 L CA -1.628 53.194 54.840 -0.030 0.000 0.803 94 L CB 1.155 43.196 42.059 -0.029 0.000 1.174 94 L HN 0.638 nan 8.230 nan 0.000 0.443 95 P HA 0.239 nan 4.420 nan 0.000 0.277 95 P C -1.013 176.264 177.300 -0.038 0.000 1.240 95 P CA -0.777 62.311 63.100 -0.020 0.000 0.798 95 P CB 0.712 32.409 31.700 -0.005 0.000 0.979 96 R N 1.114 121.580 120.500 -0.057 0.000 2.570 96 R HA 0.322 4.662 4.340 0.000 0.000 0.277 96 R C 0.580 176.809 176.300 -0.119 0.000 1.039 96 R CA 0.260 56.283 56.100 -0.127 0.000 1.065 96 R CB -0.634 29.568 30.300 -0.162 0.000 0.964 96 R HN 0.647 nan 8.270 nan 0.000 0.428 97 T N -0.723 113.717 114.554 -0.191 0.000 2.906 97 T HA 0.717 5.067 4.350 0.000 0.000 0.295 97 T C -0.302 174.268 174.700 -0.217 0.000 1.061 97 T CA -0.710 61.339 62.100 -0.086 0.000 1.000 97 T CB 1.248 70.110 68.868 -0.010 0.000 1.103 97 T HN 0.279 nan 8.240 nan 0.000 0.486 98 F N 0.087 120.030 119.950 -0.011 0.000 2.556 98 F HA 0.713 5.240 4.527 0.000 0.000 0.327 98 F C 1.239 177.081 175.800 0.071 0.000 1.059 98 F CA -0.731 57.281 58.000 0.019 0.000 0.953 98 F CB 1.719 40.702 39.000 -0.028 0.000 1.227 98 F HN 0.991 nan 8.300 nan 0.000 0.478 99 G N -0.136 108.862 108.800 0.330 0.000 2.599 99 G HA2 0.377 4.337 3.960 0.000 0.000 0.264 99 G HA3 0.377 4.337 3.960 0.000 0.000 0.264 99 G C 0.945 176.064 174.900 0.366 0.000 1.200 99 G CA -0.246 45.009 45.100 0.259 0.000 0.896 99 G HN 0.927 nan 8.290 nan 0.000 0.536 100 G N -1.179 107.772 108.800 0.251 0.000 2.509 100 G HA2 0.437 4.397 3.960 0.000 0.000 0.218 100 G HA3 0.437 4.397 3.960 0.000 0.000 0.218 100 G C 1.015 176.050 174.900 0.225 0.000 1.124 100 G CA 1.017 46.261 45.100 0.239 0.000 0.776 100 G HN 2.013 nan 8.290 nan 0.000 0.547 101 G N -2.110 106.745 108.800 0.092 0.000 2.712 101 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 101 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 101 G C -0.606 174.183 174.900 -0.184 0.000 1.181 101 G CA -0.355 44.477 45.100 -0.446 0.000 0.762 101 G HN 0.584 nan 8.290 nan 0.000 0.641 102 T N 1.800 116.267 114.554 -0.144 0.000 2.809 102 T HA 0.586 4.936 4.350 0.000 0.000 0.284 102 T C 0.069 174.787 174.700 0.030 0.000 0.992 102 T CA -0.498 61.610 62.100 0.014 0.000 0.957 102 T CB 1.657 70.594 68.868 0.116 0.000 0.942 102 T HN 0.754 nan 8.240 nan 0.000 0.439 103 K N 3.277 123.691 120.400 0.023 0.000 2.159 103 K HA 0.672 4.992 4.320 0.000 0.000 0.266 103 K C -1.231 175.427 176.600 0.097 0.000 0.975 103 K CA -0.695 55.620 56.287 0.047 0.000 0.865 103 K CB 0.512 33.023 32.500 0.017 0.000 1.087 103 K HN 0.254 nan 8.250 nan 0.000 0.446 104 L N 3.068 124.373 121.223 0.138 0.000 2.334 104 L HA 0.567 4.907 4.340 0.000 0.000 0.272 104 L C -0.429 176.518 176.870 0.129 0.000 1.020 104 L CA -0.147 54.775 54.840 0.135 0.000 0.812 104 L CB 1.600 43.764 42.059 0.174 0.000 1.264 104 L HN 0.870 nan 8.230 nan 0.000 0.439 105 E N 0.685 120.964 120.200 0.132 0.000 2.390 105 E HA 0.594 4.944 4.350 0.000 0.000 0.277 105 E C -1.310 175.370 176.600 0.133 0.000 0.939 105 E CA -0.784 55.712 56.400 0.160 0.000 0.769 105 E CB 1.607 31.463 29.700 0.259 0.000 1.251 105 E HN 0.326 nan 8.360 nan 0.000 0.450 106 I N 1.817 122.448 120.570 0.101 0.000 2.441 106 I HA 0.171 4.341 4.170 0.000 0.000 0.287 106 I C 0.212 176.351 176.117 0.037 0.000 1.049 106 I CA -0.467 60.858 61.300 0.041 0.000 1.381 106 I CB 0.916 38.906 38.000 -0.018 0.000 1.409 106 I HN 0.505 nan 8.210 nan 0.000 0.523 107 K N 7.654 128.061 120.400 0.012 0.000 2.234 107 K HA 0.499 4.819 4.320 0.000 0.000 0.282 107 K C -0.442 176.035 176.600 -0.205 0.000 1.039 107 K CA -0.444 55.835 56.287 -0.014 0.000 0.928 107 K CB 0.796 33.328 32.500 0.053 0.000 1.039 107 K HN 0.715 nan 8.250 nan 0.000 0.470 108 R N 1.897 122.102 120.500 -0.492 0.000 2.846 108 R HA 0.648 4.988 4.340 0.000 0.000 0.263 108 R C -1.291 174.814 176.300 -0.326 0.000 1.080 108 R CA -1.123 54.708 56.100 -0.447 0.000 0.961 108 R CB 0.654 30.634 30.300 -0.534 0.000 1.231 108 R HN 0.484 nan 8.270 nan 0.000 0.465 109 A N 1.047 123.775 122.820 -0.154 0.000 2.445 109 A HA 0.232 4.552 4.320 0.000 0.000 0.242 109 A C -0.586 177.060 177.584 0.104 0.000 1.075 109 A CA -0.258 51.777 52.037 -0.002 0.000 0.777 109 A CB -0.140 18.865 19.000 0.008 0.000 1.013 109 A HN 0.678 nan 8.150 nan 0.000 0.493 110 D N 0.087 120.620 120.400 0.221 0.000 2.390 110 D HA 0.443 5.083 4.640 0.000 0.000 0.236 110 D C 0.098 176.570 176.300 0.287 0.000 1.189 110 D CA 1.578 55.783 54.000 0.342 0.000 0.887 110 D CB 0.649 41.593 40.800 0.239 0.000 1.198 110 D HN 0.827 nan 8.370 nan 0.000 0.444 111 A N 0.343 123.390 122.820 0.378 0.000 2.480 111 A HA 0.624 4.944 4.320 0.000 0.000 0.289 111 A C -0.613 177.158 177.584 0.311 0.000 1.044 111 A CA -0.625 51.584 52.037 0.286 0.000 0.761 111 A CB 1.056 20.202 19.000 0.243 0.000 1.289 111 A HN 0.553 nan 8.150 nan 0.000 0.401 112 A N 4.476 127.424 122.820 0.213 0.000 2.440 112 A HA 0.679 4.999 4.320 0.000 0.000 0.251 112 A C -1.977 175.654 177.584 0.079 0.000 1.089 112 A CA -1.067 51.050 52.037 0.132 0.000 0.779 112 A CB -0.357 18.707 19.000 0.106 0.000 1.022 112 A HN 0.611 nan 8.150 nan 0.000 0.492 113 P HA 0.137 nan 4.420 nan 0.000 0.271 113 P C -0.459 176.862 177.300 0.035 0.000 1.218 113 P CA 0.122 63.247 63.100 0.041 0.000 0.780 113 P CB 0.619 32.198 31.700 -0.202 0.000 0.901 114 T N 2.343 116.945 114.554 0.081 0.000 2.738 114 T HA 0.279 4.629 4.350 0.000 0.000 0.298 114 T C 0.167 174.909 174.700 0.070 0.000 0.962 114 T CA -0.295 61.842 62.100 0.063 0.000 0.972 114 T CB 0.238 69.150 68.868 0.074 0.000 0.928 114 T HN 0.093 nan 8.240 nan 0.000 0.474 115 V N 4.426 124.357 119.914 0.028 0.000 2.481 115 V HA 0.671 4.791 4.120 0.000 0.000 0.286 115 V C 0.195 176.302 176.094 0.022 0.000 1.042 115 V CA -0.645 61.665 62.300 0.016 0.000 0.928 115 V CB 1.515 33.303 31.823 -0.058 0.000 0.986 115 V HN 1.033 nan 8.190 nan 0.000 0.462 116 S N 5.057 120.792 115.700 0.058 0.000 2.540 116 S HA 0.781 5.251 4.470 0.000 0.000 0.275 116 S C -0.936 173.576 174.600 -0.146 0.000 1.123 116 S CA -0.667 57.507 58.200 -0.043 0.000 0.907 116 S CB 2.041 65.277 63.200 0.059 0.000 1.081 116 S HN 0.656 nan 8.310 nan 0.000 0.476 117 I N 1.946 122.313 120.570 -0.339 0.000 2.603 117 I HA 0.724 4.894 4.170 0.000 0.000 0.300 117 I C -1.919 173.857 176.117 -0.568 0.000 1.017 117 I CA -1.415 59.751 61.300 -0.224 0.000 1.098 117 I CB 1.353 39.375 38.000 0.037 0.000 1.279 117 I HN 0.765 nan 8.210 nan 0.000 0.437 118 F N 6.469 126.381 119.950 -0.062 0.000 2.536 118 F HA 0.516 5.043 4.527 0.000 0.000 0.322 118 F C -2.337 173.288 175.800 -0.292 0.000 1.144 118 F CA -2.120 55.771 58.000 -0.182 0.000 0.924 118 F CB 1.396 40.292 39.000 -0.173 0.000 1.181 118 F HN 0.235 nan 8.300 nan 0.000 0.438 119 P HA 0.134 nan 4.420 nan 0.000 0.272 119 P C -2.477 174.644 177.300 -0.298 0.000 1.230 119 P CA -0.990 61.718 63.100 -0.652 0.000 0.788 119 P CB -0.029 31.201 31.700 -0.782 0.000 0.949 120 P HA 0.004 nan 4.420 nan 0.000 0.268 120 P C -0.124 177.051 177.300 -0.209 0.000 1.205 120 P CA 0.169 63.080 63.100 -0.316 0.000 0.771 120 P CB 0.206 31.590 31.700 -0.527 0.000 0.858 121 S N 0.928 116.539 115.700 -0.149 0.000 2.585 121 S HA 0.072 4.542 4.470 0.000 0.000 0.273 121 S C 1.470 176.016 174.600 -0.091 0.000 1.339 121 S CA 0.100 58.241 58.200 -0.098 0.000 1.028 121 S CB 0.223 63.377 63.200 -0.076 0.000 0.906 121 S HN 0.484 nan 8.310 nan 0.000 0.528 122 S N 1.162 116.827 115.700 -0.058 0.000 2.423 122 S HA -0.120 4.350 4.470 0.000 0.000 0.231 122 S C 1.369 175.945 174.600 -0.039 0.000 1.014 122 S CA 0.820 58.995 58.200 -0.041 0.000 0.965 122 S CB -0.694 62.494 63.200 -0.019 0.000 0.785 122 S HN 0.834 nan 8.310 nan 0.000 0.495 123 E N 1.404 121.579 120.200 -0.042 0.000 2.051 123 E HA -0.234 4.116 4.350 0.000 0.000 0.192 123 E C 2.313 178.886 176.600 -0.045 0.000 0.991 123 E CA 1.344 57.722 56.400 -0.037 0.000 0.799 123 E CB -0.270 29.409 29.700 -0.035 0.000 0.748 123 E HN 0.741 nan 8.360 nan 0.000 0.449 124 Q N 0.932 120.694 119.800 -0.063 0.000 2.084 124 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 124 Q C 2.333 178.289 176.000 -0.073 0.000 0.978 124 Q CA 0.906 56.664 55.803 -0.074 0.000 0.844 124 Q CB -0.035 28.642 28.738 -0.101 0.000 0.898 124 Q HN 0.264 nan 8.270 nan 0.000 0.426 125 L N 0.197 121.372 121.223 -0.081 0.000 2.127 125 L HA -0.190 4.150 4.340 0.000 0.000 0.211 125 L C 2.340 179.193 176.870 -0.028 0.000 1.089 125 L CA 1.468 56.271 54.840 -0.061 0.000 0.757 125 L CB -0.449 41.580 42.059 -0.050 0.000 0.899 125 L HN 0.292 nan 8.230 nan 0.000 0.434 126 T N -1.282 113.257 114.554 -0.025 0.000 2.881 126 T HA -0.134 4.216 4.350 0.000 0.000 0.270 126 T C 1.911 176.602 174.700 -0.015 0.000 1.068 126 T CA 1.457 63.548 62.100 -0.014 0.000 1.131 126 T CB -0.166 68.694 68.868 -0.014 0.000 0.871 126 T HN 0.515 nan 8.240 nan 0.000 0.479 127 S N 0.312 115.998 115.700 -0.023 0.000 2.593 127 S HA 0.350 4.820 4.470 0.000 0.000 0.217 127 S C 1.779 176.368 174.600 -0.019 0.000 0.966 127 S CA 0.513 58.700 58.200 -0.021 0.000 0.914 127 S CB -0.320 62.864 63.200 -0.027 0.000 0.776 127 S HN 0.675 nan 8.310 nan 0.000 0.523 128 G N -0.187 108.603 108.800 -0.017 0.000 2.143 128 G HA2 -0.078 3.882 3.960 0.000 0.000 0.249 128 G HA3 -0.078 3.882 3.960 0.000 0.000 0.249 128 G C 0.322 175.211 174.900 -0.018 0.000 0.981 128 G CA -0.123 44.972 45.100 -0.009 0.000 0.665 128 G HN 1.162 nan 8.290 nan 0.000 0.528 129 G N -1.195 107.580 108.800 -0.041 0.000 2.489 129 G HA2 0.930 4.890 3.960 0.000 0.000 0.327 129 G HA3 0.930 4.890 3.960 0.000 0.000 0.327 129 G C -0.426 174.407 174.900 -0.111 0.000 1.189 129 G CA -0.160 44.904 45.100 -0.060 0.000 0.962 129 G HN 1.712 nan 8.290 nan 0.000 0.486 130 A N 0.303 123.034 122.820 -0.148 0.000 2.497 130 A HA 0.680 5.000 4.320 0.000 0.000 0.280 130 A C -0.503 176.917 177.584 -0.272 0.000 1.065 130 A CA -0.432 51.435 52.037 -0.283 0.000 0.781 130 A CB 1.187 19.944 19.000 -0.406 0.000 1.289 130 A HN 0.754 nan 8.150 nan 0.000 0.415 131 S N 1.106 116.650 115.700 -0.261 0.000 2.456 131 S HA 0.587 5.057 4.470 0.000 0.000 0.316 131 S C -0.197 174.267 174.600 -0.228 0.000 1.089 131 S CA -0.483 57.584 58.200 -0.222 0.000 1.101 131 S CB 1.412 64.517 63.200 -0.158 0.000 0.995 131 S HN 0.701 nan 8.310 nan 0.000 0.468 132 V N 4.099 123.874 119.914 -0.231 0.000 2.394 132 V HA 0.518 4.638 4.120 0.000 0.000 0.282 132 V C -0.153 175.946 176.094 0.008 0.000 1.031 132 V CA -0.631 61.616 62.300 -0.088 0.000 0.881 132 V CB 1.308 33.127 31.823 -0.007 0.000 0.982 132 V HN 0.634 nan 8.190 nan 0.000 0.451 133 V N 3.732 123.723 119.914 0.129 0.000 2.628 133 V HA 0.529 4.649 4.120 0.000 0.000 0.306 133 V C -0.334 175.851 176.094 0.153 0.000 1.045 133 V CA -0.495 61.848 62.300 0.072 0.000 0.905 133 V CB 1.973 33.650 31.823 -0.243 0.000 0.997 133 V HN 1.021 nan 8.190 nan 0.000 0.436 134 c N 5.512 124.155 118.600 0.071 0.000 2.397 134 c HA 0.718 5.288 4.570 0.000 0.000 0.325 134 c C -0.732 173.309 174.090 -0.081 0.000 1.201 134 c CA -0.739 55.578 56.329 -0.020 0.000 1.377 134 c CB -0.184 42.244 42.510 -0.137 0.000 2.038 134 c HN 0.764 nan 8.230 nan 0.000 0.457 135 F N 5.225 125.284 119.950 0.181 0.000 2.422 135 F HA 0.689 5.216 4.527 0.000 0.000 0.333 135 F C -0.089 175.743 175.800 0.055 0.000 1.095 135 F CA -0.866 57.206 58.000 0.119 0.000 1.038 135 F CB 1.432 40.536 39.000 0.174 0.000 1.156 135 F HN 0.245 nan 8.300 nan 0.000 0.483 136 L N 4.270 125.638 121.223 0.241 0.000 2.401 136 L HA 0.365 4.705 4.340 0.000 0.000 0.263 136 L C -0.796 176.248 176.870 0.289 0.000 1.004 136 L CA -0.379 54.544 54.840 0.138 0.000 0.881 136 L CB 0.749 42.777 42.059 -0.052 0.000 1.219 136 L HN 0.491 nan 8.230 nan 0.000 0.441 137 N N 2.189 121.035 118.700 0.242 0.000 2.405 137 N HA 0.358 5.098 4.740 0.000 0.000 0.299 137 N C -0.383 175.244 175.510 0.195 0.000 1.075 137 N CA -0.772 52.398 53.050 0.200 0.000 0.884 137 N CB 1.506 40.051 38.487 0.097 0.000 1.194 137 N HN 0.443 nan 8.380 nan 0.000 0.491 138 N N -0.003 118.751 118.700 0.089 0.000 2.681 138 N HA -0.211 4.529 4.740 0.000 0.000 0.259 138 N C -1.326 174.259 175.510 0.125 0.000 1.066 138 N CA 0.600 53.671 53.050 0.036 0.000 0.717 138 N CB -1.499 37.012 38.487 0.040 0.000 0.885 138 N HN 0.481 nan 8.380 nan 0.000 0.547 139 F N -1.703 118.318 119.950 0.119 0.000 2.598 139 F HA 0.857 5.384 4.527 0.000 0.000 0.327 139 F C -0.504 175.499 175.800 0.340 0.000 1.057 139 F CA -1.466 56.603 58.000 0.115 0.000 0.957 139 F CB 1.371 40.274 39.000 -0.163 0.000 1.278 139 F HN 0.025 nan 8.300 nan 0.000 0.484 140 Y N 1.615 122.203 120.300 0.480 0.000 2.436 140 Y HA 0.538 5.088 4.550 0.000 0.000 0.327 140 Y C -3.027 173.194 175.900 0.535 0.000 1.138 140 Y CA -2.386 55.990 58.100 0.460 0.000 1.042 140 Y CB 2.448 41.063 38.460 0.258 0.000 1.302 140 Y HN 0.442 nan 8.280 nan 0.000 0.439 141 P HA 0.169 nan 4.420 nan 0.000 0.274 141 P C 0.128 177.445 177.300 0.028 0.000 1.260 141 P CA -0.179 62.559 63.100 -0.604 0.000 0.793 141 P CB 0.927 32.389 31.700 -0.397 0.000 1.048 142 K N 0.151 120.362 120.400 -0.314 0.000 2.097 142 K HA -0.134 4.186 4.320 0.000 0.000 0.206 142 K C -0.755 175.973 176.600 0.213 0.000 1.049 142 K CA 1.368 57.482 56.287 -0.289 0.000 0.933 142 K CB -0.481 31.411 32.500 -1.012 0.000 0.717 142 K HN 0.303 nan 8.250 nan 0.000 0.442 143 D N -0.088 120.341 120.400 0.049 0.000 2.472 143 D HA 0.006 nan 4.640 nan 0.000 0.248 143 D C -0.280 176.146 176.300 0.209 0.000 1.174 143 D CA 1.186 55.233 54.000 0.078 0.000 0.883 143 D CB 0.613 41.397 40.800 -0.027 0.000 1.149 143 D HN -0.108 8.213 8.370 -0.081 0.000 0.488 144 I N 2.887 123.585 120.570 0.213 0.000 2.918 144 I HA 0.326 4.496 4.170 0.000 0.000 0.301 144 I C -1.567 174.611 176.117 0.101 0.000 1.312 144 I CA -0.748 60.617 61.300 0.108 0.000 1.007 144 I CB 1.863 39.728 38.000 -0.225 0.000 1.281 144 I HN 0.108 nan 8.210 nan 0.000 0.440 145 N N 5.255 123.969 118.700 0.023 0.000 2.354 145 N HA 0.584 5.324 4.740 0.000 0.000 0.287 145 N C -1.859 173.629 175.510 -0.037 0.000 1.016 145 N CA -0.353 52.713 53.050 0.027 0.000 0.871 145 N CB 2.304 40.801 38.487 0.018 0.000 1.299 145 N HN 0.287 nan 8.380 nan 0.000 0.482 146 V N 3.302 123.197 119.914 -0.032 0.000 2.540 146 V HA 0.454 4.574 4.120 0.000 0.000 0.302 146 V C -0.080 175.967 176.094 -0.080 0.000 1.035 146 V CA -0.758 61.470 62.300 -0.120 0.000 0.873 146 V CB 1.710 33.431 31.823 -0.170 0.000 0.992 146 V HN 0.599 nan 8.190 nan 0.000 0.428 147 K N 3.522 123.837 120.400 -0.142 0.000 2.371 147 K HA 0.533 4.853 4.320 0.000 0.000 0.251 147 K C -2.037 174.485 176.600 -0.130 0.000 0.934 147 K CA -0.648 55.610 56.287 -0.048 0.000 0.798 147 K CB 2.213 34.698 32.500 -0.024 0.000 1.204 147 K HN 0.573 nan 8.250 nan 0.000 0.427 148 W N 2.557 123.851 121.300 -0.010 0.000 2.606 148 W HA 0.461 5.121 4.660 0.000 0.000 0.332 148 W C -0.420 176.076 176.519 -0.039 0.000 1.052 148 W CA -0.537 56.802 57.345 -0.010 0.000 1.223 148 W CB 1.868 31.337 29.460 0.015 0.000 1.383 148 W HN 0.353 nan 8.180 nan 0.000 0.524 149 K N 3.466 123.989 120.400 0.205 0.000 2.427 149 K HA 0.633 4.953 4.320 0.000 0.000 0.252 149 K C -1.294 175.269 176.600 -0.063 0.000 0.931 149 K CA -0.933 55.375 56.287 0.035 0.000 0.793 149 K CB 2.459 34.942 32.500 -0.028 0.000 1.211 149 K HN 0.345 nan 8.250 nan 0.000 0.426 150 I N 2.511 122.960 120.570 -0.201 0.000 2.439 150 I HA 0.108 4.278 4.170 0.000 0.000 0.283 150 I C -0.673 175.223 176.117 -0.368 0.000 1.023 150 I CA -0.449 60.573 61.300 -0.464 0.000 1.100 150 I CB 1.681 39.320 38.000 -0.601 0.000 1.238 150 I HN 0.645 nan 8.210 nan 0.000 0.445 151 D N 5.510 125.713 120.400 -0.329 0.000 2.701 151 D HA -0.213 4.428 4.640 0.000 0.000 0.235 151 D C 1.176 177.398 176.300 -0.130 0.000 1.155 151 D CA 1.797 55.683 54.000 -0.189 0.000 0.649 151 D CB -0.810 39.918 40.800 -0.121 0.000 1.050 151 D HN 1.141 nan 8.370 nan 0.000 0.425 152 G N -1.869 106.856 108.800 -0.124 0.000 2.217 152 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 152 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 152 G C 0.509 175.367 174.900 -0.070 0.000 0.990 152 G CA 0.467 45.517 45.100 -0.083 0.000 0.627 152 G HN 0.564 nan 8.290 nan 0.000 0.522 153 S N 0.317 115.964 115.700 -0.089 0.000 2.616 153 S HA 0.568 5.038 4.470 0.000 0.000 0.277 153 S C 0.116 174.685 174.600 -0.051 0.000 1.234 153 S CA -0.473 57.687 58.200 -0.067 0.000 1.028 153 S CB 2.174 65.324 63.200 -0.083 0.000 0.988 153 S HN 0.479 nan 8.310 nan 0.000 0.522 154 E N 0.911 121.100 120.200 -0.019 0.000 2.283 154 E HA 0.203 4.553 4.350 0.000 0.000 0.267 154 E C 1.085 177.706 176.600 0.036 0.000 1.045 154 E CA -0.673 55.737 56.400 0.018 0.000 0.884 154 E CB 0.718 30.432 29.700 0.023 0.000 1.106 154 E HN 0.661 nan 8.360 nan 0.000 0.408 155 R N 1.820 122.381 120.500 0.102 0.000 1.931 155 R HA -0.214 4.126 4.340 0.000 0.000 0.124 155 R C 0.638 176.976 176.300 0.063 0.000 0.579 155 R CA 0.931 57.102 56.100 0.120 0.000 1.636 155 R CB -0.388 30.073 30.300 0.267 0.000 0.504 155 R HN 0.653 nan 8.270 nan 0.000 0.680 156 Q N -1.400 118.449 119.800 0.082 0.000 2.925 156 Q HA -0.196 4.144 4.340 0.000 0.000 0.218 156 Q C -0.481 175.542 176.000 0.037 0.000 2.755 156 Q CA 1.798 57.636 55.803 0.058 0.000 0.455 156 Q CB -1.927 26.835 28.738 0.040 0.000 0.852 156 Q HN 0.611 nan 8.270 nan 0.000 0.463 157 N N 1.856 120.565 118.700 0.016 0.000 2.492 157 N HA 0.395 5.135 4.740 0.000 0.000 0.262 157 N C 0.949 176.442 175.510 -0.029 0.000 1.202 157 N CA 1.888 54.938 53.050 0.000 0.000 0.926 157 N CB 0.577 39.065 38.487 0.000 0.000 1.078 157 N HN 0.741 nan 8.380 nan 0.000 0.454 158 G N 0.003 108.786 108.800 -0.028 0.000 2.147 158 G HA2 -0.222 3.739 3.960 0.000 0.000 0.244 158 G HA3 -0.222 3.739 3.960 0.000 0.000 0.244 158 G C -0.379 174.464 174.900 -0.095 0.000 1.005 158 G CA 0.142 45.205 45.100 -0.060 0.000 0.713 158 G HN 0.456 nan 8.290 nan 0.000 0.515 159 V N 1.360 121.246 119.914 -0.048 0.000 2.435 159 V HA 0.669 4.789 4.120 0.000 0.000 0.290 159 V C 0.547 176.664 176.094 0.039 0.000 1.030 159 V CA -0.778 61.507 62.300 -0.024 0.000 0.881 159 V CB 1.941 33.805 31.823 0.067 0.000 0.983 159 V HN 0.259 nan 8.190 nan 0.000 0.445 160 L N 4.949 126.200 121.223 0.047 0.000 2.343 160 L HA 0.543 4.883 4.340 0.000 0.000 0.278 160 L C -0.455 176.473 176.870 0.097 0.000 0.996 160 L CA -0.221 54.660 54.840 0.070 0.000 0.831 160 L CB 1.802 43.886 42.059 0.041 0.000 1.232 160 L HN 0.742 nan 8.230 nan 0.000 0.413 161 N N 1.582 120.356 118.700 0.123 0.000 2.370 161 N HA 0.537 5.277 4.740 0.000 0.000 0.303 161 N C -1.049 174.534 175.510 0.121 0.000 1.103 161 N CA -0.355 52.736 53.050 0.070 0.000 0.848 161 N CB 2.376 40.919 38.487 0.093 0.000 1.235 161 N HN 0.349 nan 8.380 nan 0.000 0.496 162 S N 0.959 116.660 115.700 0.002 0.000 2.546 162 S HA 0.455 4.925 4.470 0.000 0.000 0.272 162 S C -1.897 172.743 174.600 0.067 0.000 1.140 162 S CA -0.652 57.642 58.200 0.158 0.000 0.920 162 S CB 0.859 64.137 63.200 0.129 0.000 1.083 162 S HN 0.488 nan 8.310 nan 0.000 0.476 163 W N 2.902 124.279 121.300 0.128 0.000 2.689 163 W HA 0.408 5.068 4.660 0.000 0.000 0.340 163 W C 0.345 176.938 176.519 0.123 0.000 1.060 163 W CA -0.647 56.785 57.345 0.145 0.000 1.218 163 W CB 2.004 31.543 29.460 0.132 0.000 1.410 163 W HN 0.798 nan 8.180 nan 0.000 0.528 164 T N -0.963 113.791 114.554 0.333 0.000 2.902 164 T HA 0.249 4.599 4.350 0.000 0.000 0.280 164 T C -0.108 174.754 174.700 0.270 0.000 0.992 164 T CA -0.610 61.620 62.100 0.216 0.000 1.015 164 T CB 1.733 70.665 68.868 0.108 0.000 1.044 164 T HN 0.115 nan 8.240 nan 0.000 0.520 165 D N 0.560 121.058 120.400 0.162 0.000 2.371 165 D HA 0.138 4.779 4.640 0.000 0.000 0.242 165 D C 0.280 176.583 176.300 0.006 0.000 1.218 165 D CA -0.253 53.833 54.000 0.144 0.000 0.945 165 D CB 0.446 41.293 40.800 0.078 0.000 1.137 165 D HN 0.677 nan 8.370 nan 0.000 0.464 166 Q N 0.886 120.609 119.800 -0.129 0.000 2.274 166 Q HA -0.029 4.311 4.340 0.000 0.000 0.280 166 Q C -0.721 175.118 176.000 -0.268 0.000 1.047 166 Q CA -0.098 55.387 55.803 -0.531 0.000 0.907 166 Q CB 0.409 28.859 28.738 -0.480 0.000 1.171 166 Q HN 0.318 nan 8.270 nan 0.000 0.381 167 D N 1.809 122.041 120.400 -0.280 0.000 2.434 167 D HA -0.046 4.594 4.640 0.000 0.000 0.252 167 D C 0.664 176.891 176.300 -0.122 0.000 1.185 167 D CA 0.460 54.366 54.000 -0.156 0.000 0.886 167 D CB 0.844 41.560 40.800 -0.140 0.000 1.148 167 D HN 0.604 nan 8.370 nan 0.000 0.483 168 S N 4.008 119.661 115.700 -0.079 0.000 2.400 168 S HA -0.286 4.184 4.470 0.000 0.000 0.232 168 S C 1.714 176.280 174.600 -0.055 0.000 1.025 168 S CA 1.240 59.406 58.200 -0.056 0.000 0.993 168 S CB -0.340 62.840 63.200 -0.034 0.000 0.808 168 S HN 0.754 nan 8.310 nan 0.000 0.478 169 K N 2.053 122.419 120.400 -0.057 0.000 2.099 169 K HA -0.024 4.296 4.320 0.000 0.000 0.203 169 K C 1.124 177.688 176.600 -0.061 0.000 1.047 169 K CA 1.384 57.640 56.287 -0.051 0.000 0.963 169 K CB -0.302 32.174 32.500 -0.040 0.000 0.759 169 K HN 0.414 nan 8.250 nan 0.000 0.451 170 D N -0.130 120.227 120.400 -0.072 0.000 2.369 170 D HA 0.090 4.730 4.640 0.000 0.000 0.211 170 D C -0.154 176.081 176.300 -0.108 0.000 1.077 170 D CA 0.106 54.061 54.000 -0.075 0.000 0.842 170 D CB 0.638 41.406 40.800 -0.054 0.000 0.947 170 D HN 0.193 nan 8.370 nan 0.000 0.509 171 S N -1.007 114.613 115.700 -0.134 0.000 3.380 171 S HA -0.205 4.265 4.470 0.000 0.000 0.300 171 S C 0.689 175.171 174.600 -0.196 0.000 1.255 171 S CA 1.198 59.290 58.200 -0.181 0.000 0.963 171 S CB -2.591 60.498 63.200 -0.184 0.000 1.106 171 S HN 0.852 nan 8.310 nan 0.000 0.629 172 T N -1.315 113.135 114.554 -0.173 0.000 2.862 172 T HA 0.726 5.076 4.350 0.000 0.000 0.276 172 T C -0.211 174.243 174.700 -0.410 0.000 0.974 172 T CA -0.553 61.478 62.100 -0.116 0.000 0.966 172 T CB 0.888 69.730 68.868 -0.044 0.000 1.072 172 T HN 0.190 nan 8.240 nan 0.000 0.538 173 Y N -0.954 119.151 120.300 -0.325 0.000 2.562 173 Y HA 0.649 5.199 4.550 0.000 0.000 0.343 173 Y C 0.457 175.964 175.900 -0.654 0.000 1.025 173 Y CA -0.901 56.941 58.100 -0.431 0.000 1.082 173 Y CB 2.617 40.782 38.460 -0.491 0.000 1.264 173 Y HN 0.746 nan 8.280 nan 0.000 0.478 174 S N 2.322 117.946 115.700 -0.126 0.000 2.570 174 S HA 0.715 5.186 4.470 0.000 0.000 0.286 174 S C -1.271 173.391 174.600 0.104 0.000 1.099 174 S CA -0.887 57.313 58.200 0.000 0.000 0.913 174 S CB 1.875 65.081 63.200 0.009 0.000 1.085 174 S HN 0.649 nan 8.310 nan 0.000 0.480 175 M N 1.802 121.497 119.600 0.158 0.000 2.531 175 M HA 0.653 5.134 4.480 0.000 0.000 0.286 175 M C -1.615 174.679 176.300 -0.009 0.000 1.232 175 M CA -0.338 54.871 55.300 -0.150 0.000 0.877 175 M CB 2.132 34.456 32.600 -0.461 0.000 1.726 175 M HN 0.619 nan 8.290 nan 0.000 0.463 176 S N 1.755 117.425 115.700 -0.049 0.000 2.538 176 S HA 0.711 5.181 4.470 0.000 0.000 0.288 176 S C -1.600 173.011 174.600 0.020 0.000 1.108 176 S CA -0.450 57.832 58.200 0.137 0.000 0.971 176 S CB 1.869 65.234 63.200 0.276 0.000 1.041 176 S HN 0.751 nan 8.310 nan 0.000 0.483 177 S N 2.885 118.632 115.700 0.078 0.000 2.557 177 S HA 0.761 5.231 4.470 0.000 0.000 0.291 177 S C -1.147 173.643 174.600 0.317 0.000 1.116 177 S CA -0.340 57.971 58.200 0.186 0.000 0.992 177 S CB 1.419 64.749 63.200 0.217 0.000 1.028 177 S HN 0.738 nan 8.310 nan 0.000 0.484 178 T N 5.100 119.769 114.554 0.191 0.000 2.848 178 T HA 0.459 4.809 4.350 0.000 0.000 0.285 178 T C -1.214 173.359 174.700 -0.212 0.000 0.995 178 T CA -0.566 61.544 62.100 0.017 0.000 0.970 178 T CB 1.245 70.096 68.868 -0.028 0.000 0.976 178 T HN 0.607 nan 8.240 nan 0.000 0.441 179 L N 3.479 124.362 121.223 -0.567 0.000 2.298 179 L HA 0.559 4.899 4.340 0.000 0.000 0.284 179 L C -0.740 175.894 176.870 -0.393 0.000 1.013 179 L CA -0.367 54.040 54.840 -0.721 0.000 0.824 179 L CB 1.239 42.451 42.059 -1.412 0.000 1.221 179 L HN 0.677 nan 8.230 nan 0.000 0.418 180 T N 6.153 120.563 114.554 -0.241 0.000 2.797 180 T HA 0.655 5.006 4.350 0.000 0.000 0.279 180 T C -0.072 174.566 174.700 -0.104 0.000 0.991 180 T CA -0.316 61.689 62.100 -0.159 0.000 0.979 180 T CB 1.718 70.519 68.868 -0.112 0.000 0.943 180 T HN 0.435 nan 8.240 nan 0.000 0.444 181 L N 1.523 122.702 121.223 -0.074 0.000 2.250 181 L HA 0.705 5.046 4.340 0.000 0.000 0.252 181 L C 0.683 177.554 176.870 0.002 0.000 1.054 181 L CA -1.392 53.448 54.840 -0.001 0.000 0.856 181 L CB 1.843 43.953 42.059 0.086 0.000 1.443 181 L HN 0.637 nan 8.230 nan 0.000 0.427 182 T N -3.456 111.123 114.554 0.041 0.000 2.899 182 T HA 0.196 4.546 4.350 0.000 0.000 0.284 182 T C 0.721 175.465 174.700 0.074 0.000 1.004 182 T CA -0.649 61.472 62.100 0.036 0.000 1.043 182 T CB 1.630 70.521 68.868 0.039 0.000 1.013 182 T HN 0.713 nan 8.240 nan 0.000 0.518 183 K N 0.503 120.936 120.400 0.055 0.000 2.103 183 K HA -0.232 4.088 4.320 0.000 0.000 0.207 183 K C 1.670 178.354 176.600 0.140 0.000 1.048 183 K CA 2.076 58.423 56.287 0.100 0.000 0.930 183 K CB -0.425 32.110 32.500 0.057 0.000 0.716 183 K HN 0.789 nan 8.250 nan 0.000 0.444 184 D N 0.473 120.925 120.400 0.086 0.000 2.104 184 D HA -0.222 4.418 4.640 0.000 0.000 0.194 184 D C 1.891 178.232 176.300 0.069 0.000 0.994 184 D CA 1.735 55.773 54.000 0.063 0.000 0.830 184 D CB 0.019 40.842 40.800 0.038 0.000 0.959 184 D HN 0.420 nan 8.370 nan 0.000 0.452 185 E N -1.505 118.758 120.200 0.105 0.000 2.106 185 E HA -0.206 4.145 4.350 0.000 0.000 0.192 185 E C 2.039 178.781 176.600 0.236 0.000 0.984 185 E CA 0.738 57.222 56.400 0.139 0.000 0.806 185 E CB -0.481 29.323 29.700 0.174 0.000 0.750 185 E HN 0.565 nan 8.360 nan 0.000 0.458 186 Y N 1.330 121.720 120.300 0.149 0.000 2.097 186 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 186 Y C 1.560 177.577 175.900 0.196 0.000 1.152 186 Y CA 2.084 60.304 58.100 0.200 0.000 1.136 186 Y CB 0.083 38.569 38.460 0.043 0.000 0.975 186 Y HN 0.060 nan 8.280 nan 0.000 0.498 187 E N 0.023 120.225 120.200 0.004 0.000 2.516 187 E HA -0.079 4.271 4.350 0.000 0.000 0.199 187 E C 1.416 177.937 176.600 -0.131 0.000 1.069 187 E CA 0.141 56.477 56.400 -0.107 0.000 0.876 187 E CB 0.011 29.720 29.700 0.016 0.000 0.843 187 E HN 0.519 nan 8.360 nan 0.000 0.530 188 R N -0.291 120.093 120.500 -0.193 0.000 2.362 188 R HA 0.162 4.502 4.340 0.000 0.000 0.227 188 R C -0.111 175.877 176.300 -0.520 0.000 0.905 188 R CA 0.132 56.032 56.100 -0.334 0.000 1.067 188 R CB 0.402 30.474 30.300 -0.380 0.000 1.078 188 R HN 0.202 nan 8.270 nan 0.000 0.516 189 H N -1.117 117.909 119.070 -0.074 0.000 2.747 189 H HA 0.280 4.837 4.556 0.000 0.000 0.371 189 H C 0.127 175.368 175.328 -0.145 0.000 1.161 189 H CA -0.958 55.009 56.048 -0.135 0.000 1.167 189 H CB 1.596 31.228 29.762 -0.217 0.000 1.732 189 H HN -0.165 nan 8.280 nan 0.000 0.544 190 N N 0.111 118.776 118.700 -0.057 0.000 2.319 190 N HA -0.015 4.725 4.740 0.000 0.000 0.189 190 N C -0.126 175.308 175.510 -0.126 0.000 1.042 190 N CA 0.578 53.589 53.050 -0.065 0.000 0.879 190 N CB 0.054 38.507 38.487 -0.057 0.000 1.052 190 N HN 0.521 nan 8.380 nan 0.000 0.446 191 S N -0.316 115.215 115.700 -0.282 0.000 2.509 191 S HA 0.592 5.062 4.470 0.000 0.000 0.297 191 S C -1.161 173.037 174.600 -0.670 0.000 1.118 191 S CA -0.727 57.256 58.200 -0.361 0.000 1.074 191 S CB 1.079 64.145 63.200 -0.223 0.000 1.038 191 S HN 0.159 nan 8.310 nan 0.000 0.498 192 Y N 0.247 120.257 120.300 -0.483 0.000 2.361 192 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 192 Y C 0.257 176.059 175.900 -0.163 0.000 0.965 192 Y CA -0.591 57.333 58.100 -0.292 0.000 1.091 192 Y CB 2.468 40.696 38.460 -0.386 0.000 1.182 192 Y HN 0.694 nan 8.280 nan 0.000 0.450 193 T N 2.501 117.103 114.554 0.080 0.000 2.861 193 T HA 0.320 4.670 4.350 0.000 0.000 0.287 193 T C -1.262 173.354 174.700 -0.140 0.000 1.003 193 T CA -0.543 61.547 62.100 -0.017 0.000 0.977 193 T CB 1.178 70.004 68.868 -0.069 0.000 0.996 193 T HN 0.737 nan 8.240 nan 0.000 0.448 194 c N 3.859 122.255 118.600 -0.340 0.000 2.281 194 c HA 0.635 5.205 4.570 0.000 0.000 0.325 194 c C -0.024 173.826 174.090 -0.401 0.000 1.282 194 c CA -0.456 55.444 56.329 -0.715 0.000 1.640 194 c CB -0.729 41.354 42.510 -0.712 0.000 2.288 194 c HN 1.007 nan 8.230 nan 0.000 0.507 195 E N 4.315 124.293 120.200 -0.371 0.000 2.185 195 E HA 0.654 5.004 4.350 0.000 0.000 0.261 195 E C -0.806 175.671 176.600 -0.205 0.000 0.879 195 E CA -0.265 56.001 56.400 -0.222 0.000 0.756 195 E CB 1.537 31.146 29.700 -0.151 0.000 1.152 195 E HN 0.893 nan 8.360 nan 0.000 0.416 196 A N 3.438 126.153 122.820 -0.174 0.000 2.324 196 A HA 0.629 4.949 4.320 0.000 0.000 0.330 196 A C -0.525 177.001 177.584 -0.096 0.000 1.165 196 A CA -0.512 51.429 52.037 -0.159 0.000 0.813 196 A CB 1.890 20.766 19.000 -0.206 0.000 1.197 196 A HN 0.529 nan 8.150 nan 0.000 0.484 197 T N 2.423 116.938 114.554 -0.065 0.000 2.847 197 T HA 0.510 4.860 4.350 0.000 0.000 0.291 197 T C -0.952 173.770 174.700 0.037 0.000 0.998 197 T CA -0.140 61.950 62.100 -0.017 0.000 0.967 197 T CB 0.204 69.060 68.868 -0.020 0.000 0.954 197 T HN 0.712 nan 8.240 nan 0.000 0.441 198 H N 1.865 120.884 119.070 -0.084 0.000 2.928 198 H HA 0.359 4.915 4.556 0.000 0.000 0.371 198 H C 0.778 176.088 175.328 -0.029 0.000 1.186 198 H CA -0.722 55.281 56.048 -0.076 0.000 1.134 198 H CB 2.038 31.732 29.762 -0.113 0.000 1.824 198 H HN 0.518 nan 8.280 nan 0.000 0.554 199 K N 0.684 120.798 120.400 -0.477 0.000 2.160 199 K HA -0.134 4.186 4.320 0.000 0.000 0.206 199 K C 1.346 177.874 176.600 -0.120 0.000 1.047 199 K CA 2.111 58.227 56.287 -0.284 0.000 0.930 199 K CB -0.121 32.172 32.500 -0.345 0.000 0.720 199 K HN 0.674 nan 8.250 nan 0.000 0.450 200 T N -2.136 112.397 114.554 -0.034 0.000 3.098 200 T HA -0.018 4.332 4.350 0.000 0.000 0.266 200 T C 0.743 175.489 174.700 0.076 0.000 1.145 200 T CA 0.390 62.553 62.100 0.105 0.000 1.092 200 T CB 0.056 69.086 68.868 0.271 0.000 0.908 200 T HN 0.069 nan 8.240 nan 0.000 0.526 201 S N -0.149 115.581 115.700 0.050 0.000 2.533 201 S HA 0.441 4.911 4.470 0.000 0.000 0.271 201 S C 0.903 175.510 174.600 0.012 0.000 1.143 201 S CA -0.149 58.070 58.200 0.032 0.000 0.891 201 S CB 1.576 64.798 63.200 0.038 0.000 1.105 201 S HN 0.341 nan 8.310 nan 0.000 0.468 202 T N 0.607 115.165 114.554 0.006 0.000 3.023 202 T HA 0.145 4.495 4.350 0.000 0.000 0.266 202 T C 0.788 175.485 174.700 -0.004 0.000 1.093 202 T CA 0.725 62.825 62.100 -0.001 0.000 1.129 202 T CB -0.438 68.429 68.868 -0.001 0.000 0.899 202 T HN 0.763 nan 8.240 nan 0.000 0.491 203 S N 2.420 118.118 115.700 -0.003 0.000 2.454 203 S HA 0.609 5.079 4.470 0.000 0.000 0.306 203 S C -2.860 171.733 174.600 -0.012 0.000 1.100 203 S CA -1.800 56.394 58.200 -0.009 0.000 1.087 203 S CB 1.707 64.902 63.200 -0.009 0.000 1.019 203 S HN 0.140 nan 8.310 nan 0.000 0.480 204 P HA 0.219 nan 4.420 nan 0.000 0.269 204 P C -0.744 176.531 177.300 -0.041 0.000 1.217 204 P CA -0.353 62.727 63.100 -0.035 0.000 0.783 204 P CB 0.470 32.142 31.700 -0.047 0.000 0.898 205 I N 1.248 121.784 120.570 -0.058 0.000 2.315 205 I HA 0.212 4.383 4.170 0.000 0.000 0.291 205 I C 0.419 176.485 176.117 -0.085 0.000 1.006 205 I CA -0.802 60.461 61.300 -0.063 0.000 1.265 205 I CB 1.404 39.360 38.000 -0.073 0.000 1.387 205 I HN 0.115 nan 8.210 nan 0.000 0.475 206 V N 3.723 123.593 119.914 -0.073 0.000 2.540 206 V HA 0.659 4.779 4.120 0.000 0.000 0.302 206 V C -0.660 175.391 176.094 -0.073 0.000 1.035 206 V CA -0.678 61.570 62.300 -0.086 0.000 0.873 206 V CB 1.764 33.544 31.823 -0.072 0.000 0.992 206 V HN 0.521 nan 8.190 nan 0.000 0.428 207 K N 3.036 123.383 120.400 -0.088 0.000 2.426 207 K HA 0.782 5.102 4.320 0.000 0.000 0.254 207 K C -0.851 175.733 176.600 -0.027 0.000 0.936 207 K CA -0.272 55.982 56.287 -0.054 0.000 0.801 207 K CB 2.246 34.705 32.500 -0.069 0.000 1.139 207 K HN 0.947 nan 8.250 nan 0.000 0.424 208 S N 1.706 117.416 115.700 0.018 0.000 2.661 208 S HA 0.787 5.258 4.470 0.000 0.000 0.285 208 S C -1.038 173.651 174.600 0.148 0.000 1.138 208 S CA -0.920 57.302 58.200 0.036 0.000 0.855 208 S CB 1.327 64.507 63.200 -0.033 0.000 1.136 208 S HN 0.527 nan 8.310 nan 0.000 0.484 209 F N -0.185 119.820 119.950 0.092 0.000 2.654 209 F HA 0.785 5.312 4.527 0.000 0.000 0.308 209 F C -1.287 174.598 175.800 0.142 0.000 1.108 209 F CA -0.912 57.144 58.000 0.092 0.000 0.957 209 F CB 1.218 40.269 39.000 0.086 0.000 1.309 209 F HN 0.519 nan 8.300 nan 0.000 0.446 210 N N 2.014 120.851 118.700 0.227 0.000 2.362 210 N HA 0.420 5.160 4.740 0.000 0.000 0.298 210 N C 0.373 176.073 175.510 0.316 0.000 1.048 210 N CA -0.749 52.374 53.050 0.122 0.000 0.858 210 N CB 2.036 40.567 38.487 0.072 0.000 1.218 210 N HN 0.833 nan 8.380 nan 0.000 0.488 211 R N 1.590 122.248 120.500 0.264 0.000 2.091 211 R HA -0.188 4.152 4.340 0.000 0.000 0.238 211 R C 1.078 177.493 176.300 0.191 0.000 1.136 211 R CA 2.241 58.519 56.100 0.297 0.000 0.959 211 R CB -0.239 30.130 30.300 0.114 0.000 0.856 211 R HN 0.769 nan 8.270 nan 0.000 0.437 212 N N 0.754 119.525 118.700 0.119 0.000 2.396 212 N HA -0.130 4.610 4.740 0.000 0.000 0.180 212 N C -0.135 175.426 175.510 0.085 0.000 1.028 212 N CA 0.713 53.812 53.050 0.082 0.000 0.893 212 N CB -0.213 38.303 38.487 0.049 0.000 0.967 212 N HN 0.164 nan 8.380 nan 0.000 0.440 213 E N 1.349 121.614 120.200 0.109 0.000 1.800 213 E HA -0.055 4.295 4.350 0.000 0.000 0.262 213 E C -0.574 176.077 176.600 0.086 0.000 1.219 213 E CA -0.374 56.081 56.400 0.093 0.000 1.051 213 E CB -0.056 29.708 29.700 0.106 0.000 1.074 213 E HN 0.368 nan 8.360 nan 0.000 0.433 214 C N 4.823 124.161 119.300 0.063 0.000 2.176 214 C HA 0.437 4.897 4.460 0.000 0.000 0.329 214 C C -0.909 174.103 174.990 0.036 0.000 1.113 214 C CA -1.103 57.945 59.018 0.049 0.000 1.562 214 C CB -1.663 26.105 27.740 0.046 0.000 2.040 214 C HN 0.313 nan 8.230 nan 0.000 0.460 215 A N 0.000 122.839 122.820 0.032 0.000 2.254 215 A HA 0.000 nan 4.320 nan 0.000 0.244 215 A CA 0.000 52.052 52.037 0.025 0.000 0.836 215 A CB 0.000 19.015 19.000 0.024 0.000 0.831 215 A HN 0.000 8.170 8.150 0.034 0.000 0.486