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 2g5b_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGERVT MTcKSSQSLR NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTE FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.815 40.800 0.024 0.000 0.688 2 I N 2.197 122.788 120.570 0.036 0.000 2.322 2 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 2 I C 0.139 176.277 176.117 0.034 0.000 1.060 2 I CA -0.509 60.817 61.300 0.044 0.000 1.309 2 I CB 1.323 39.360 38.000 0.061 0.000 1.415 2 I HN -0.348 nan 8.210 nan 0.000 0.492 3 V N 7.799 127.736 119.914 0.039 0.000 2.461 3 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 3 V C 0.424 176.545 176.094 0.046 0.000 1.047 3 V CA -0.303 62.022 62.300 0.041 0.000 0.955 3 V CB 1.189 33.037 31.823 0.043 0.000 0.988 3 V HN 0.577 nan 8.190 nan 0.000 0.471 4 M N 4.568 124.196 119.600 0.046 0.000 2.456 4 M HA 0.579 5.059 4.480 -0.000 0.000 0.324 4 M C -0.261 176.081 176.300 0.071 0.000 1.124 4 M CA -0.322 55.007 55.300 0.049 0.000 0.959 4 M CB 1.748 34.361 32.600 0.022 0.000 1.692 4 M HN 0.731 nan 8.290 nan 0.000 0.444 5 S N 2.638 118.387 115.700 0.082 0.000 2.548 5 S HA 0.734 5.204 4.470 -0.000 0.000 0.276 5 S C -1.097 173.571 174.600 0.114 0.000 1.129 5 S CA -0.919 57.338 58.200 0.094 0.000 0.931 5 S CB 2.406 65.655 63.200 0.082 0.000 1.068 5 S HN 0.689 nan 8.310 nan 0.000 0.480 6 Q N 1.199 121.076 119.800 0.127 0.000 2.359 6 Q HA 0.845 5.185 4.340 -0.000 0.000 0.275 6 Q C -0.901 175.181 176.000 0.137 0.000 1.082 6 Q CA -1.022 54.878 55.803 0.161 0.000 0.849 6 Q CB 2.198 31.052 28.738 0.192 0.000 1.377 6 Q HN 0.977 nan 8.270 nan 0.000 0.452 7 S N -0.327 115.461 115.700 0.148 0.000 2.537 7 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 7 S C -2.934 171.727 174.600 0.102 0.000 1.148 7 S CA -1.189 57.076 58.200 0.107 0.000 0.868 7 S CB 2.102 65.354 63.200 0.087 0.000 1.115 7 S HN 0.377 nan 8.310 nan 0.000 0.461 8 P HA 0.418 nan 4.420 nan 0.000 0.282 8 P C 0.523 177.863 177.300 0.067 0.000 1.287 8 P CA -0.519 62.617 63.100 0.062 0.000 0.792 8 P CB 0.749 32.475 31.700 0.044 0.000 1.163 9 S N -0.835 114.898 115.700 0.055 0.000 2.382 9 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 9 S C 1.104 175.733 174.600 0.048 0.000 1.027 9 S CA 1.412 59.642 58.200 0.050 0.000 0.991 9 S CB -0.484 62.739 63.200 0.040 0.000 0.823 9 S HN 0.830 nan 8.310 nan 0.000 0.469 10 S N -0.156 115.572 115.700 0.046 0.000 2.567 10 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 10 S C -1.277 173.350 174.600 0.045 0.000 1.152 10 S CA -1.202 57.028 58.200 0.050 0.000 0.835 10 S CB 1.293 64.520 63.200 0.045 0.000 1.115 10 S HN 0.527 nan 8.310 nan 0.000 0.459 11 L N -0.864 120.389 121.223 0.051 0.000 2.622 11 L HA 1.041 5.381 4.340 -0.000 0.000 0.258 11 L C -1.013 175.891 176.870 0.055 0.000 0.996 11 L CA -1.231 53.635 54.840 0.043 0.000 0.858 11 L CB 1.300 43.375 42.059 0.027 0.000 1.449 11 L HN 1.129 nan 8.230 nan 0.000 0.411 12 A N 1.704 124.558 122.820 0.056 0.000 2.355 12 A HA 0.955 5.275 4.320 -0.000 0.000 0.324 12 A C -1.010 176.603 177.584 0.049 0.000 1.117 12 A CA -0.693 51.388 52.037 0.073 0.000 0.785 12 A CB 2.058 21.124 19.000 0.110 0.000 1.254 12 A HN 0.676 nan 8.150 nan 0.000 0.453 13 V N 0.532 120.470 119.914 0.040 0.000 3.120 13 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 13 V C 0.001 176.097 176.094 0.004 0.000 1.238 13 V CA -0.563 61.745 62.300 0.013 0.000 1.008 13 V CB 2.691 34.507 31.823 -0.011 0.000 1.064 13 V HN 1.003 nan 8.190 nan 0.000 0.434 14 S N 2.009 117.703 115.700 -0.009 0.000 2.610 14 S HA 0.674 5.144 4.470 -0.000 0.000 0.273 14 S C 0.276 174.855 174.600 -0.035 0.000 1.274 14 S CA 0.020 58.205 58.200 -0.025 0.000 1.023 14 S CB 1.519 64.705 63.200 -0.024 0.000 0.962 14 S HN 1.184 nan 8.310 nan 0.000 0.523 15 A N 1.162 123.957 122.820 -0.041 0.000 2.546 15 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 15 A C 1.479 179.035 177.584 -0.046 0.000 1.063 15 A CA 0.458 52.468 52.037 -0.044 0.000 0.757 15 A CB -1.097 17.878 19.000 -0.043 0.000 0.991 15 A HN 1.688 nan 8.150 nan 0.000 0.503 16 G N 1.761 110.527 108.800 -0.055 0.000 2.232 16 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 16 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 16 G C 0.121 174.985 174.900 -0.061 0.000 0.996 16 G CA 0.336 45.402 45.100 -0.057 0.000 0.626 16 G HN 0.842 nan 8.290 nan 0.000 0.509 17 E N 0.171 120.335 120.200 -0.059 0.000 2.351 17 E HA 0.535 4.885 4.350 -0.000 0.000 0.255 17 E C 0.375 176.927 176.600 -0.080 0.000 1.188 17 E CA -0.739 55.626 56.400 -0.059 0.000 0.940 17 E CB 0.996 30.670 29.700 -0.044 0.000 1.094 17 E HN 0.291 nan 8.360 nan 0.000 0.474 18 R N 0.624 121.077 120.500 -0.077 0.000 2.368 18 R HA 0.384 4.724 4.340 -0.000 0.000 0.302 18 R C -1.362 174.880 176.300 -0.097 0.000 1.002 18 R CA -0.389 55.653 56.100 -0.098 0.000 0.929 18 R CB 0.994 31.243 30.300 -0.085 0.000 1.073 18 R HN 0.231 nan 8.270 nan 0.000 0.464 19 V N 2.860 122.695 119.914 -0.131 0.000 2.604 19 V HA 0.394 4.514 4.120 -0.000 0.000 0.305 19 V C -0.393 175.609 176.094 -0.154 0.000 1.043 19 V CA -0.501 61.721 62.300 -0.130 0.000 0.888 19 V CB 2.105 33.837 31.823 -0.150 0.000 0.995 19 V HN 0.853 nan 8.190 nan 0.000 0.429 20 T N 6.712 121.194 114.554 -0.121 0.000 2.886 20 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 20 T C -0.845 173.799 174.700 -0.094 0.000 1.012 20 T CA -0.546 61.481 62.100 -0.122 0.000 0.982 20 T CB 1.010 69.830 68.868 -0.081 0.000 1.018 20 T HN 0.745 nan 8.240 nan 0.000 0.451 21 M N 2.217 121.748 119.600 -0.115 0.000 2.550 21 M HA 0.708 5.188 4.480 -0.000 0.000 0.292 21 M C -1.178 175.170 176.300 0.079 0.000 1.221 21 M CA -0.776 54.511 55.300 -0.023 0.000 0.873 21 M CB 2.195 34.776 32.600 -0.032 0.000 1.727 21 M HN 0.381 nan 8.290 nan 0.000 0.459 22 T N 1.158 115.823 114.554 0.186 0.000 2.912 22 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 22 T C -1.400 173.525 174.700 0.374 0.000 1.030 22 T CA -0.550 61.716 62.100 0.277 0.000 1.020 22 T CB 1.726 70.694 68.868 0.166 0.000 1.056 22 T HN 0.839 nan 8.240 nan 0.000 0.480 23 c N 3.198 122.043 118.600 0.410 0.000 2.535 23 c HA 0.804 5.374 4.570 -0.000 0.000 0.319 23 c C -1.058 173.208 174.090 0.292 0.000 1.171 23 c CA -0.744 55.761 56.329 0.292 0.000 1.394 23 c CB 0.381 42.970 42.510 0.132 0.000 1.990 23 c HN 1.028 nan 8.230 nan 0.000 0.466 24 K N 3.940 124.462 120.400 0.203 0.000 2.378 24 K HA 0.751 5.071 4.320 -0.000 0.000 0.252 24 K C -0.506 176.186 176.600 0.153 0.000 0.931 24 K CA -0.069 56.335 56.287 0.196 0.000 0.794 24 K CB 1.905 34.482 32.500 0.129 0.000 1.181 24 K HN 0.884 nan 8.250 nan 0.000 0.425 25 S N 1.121 116.927 115.700 0.176 0.000 2.593 25 S HA 0.161 4.631 4.470 -0.000 0.000 0.297 25 S C 0.946 175.599 174.600 0.089 0.000 1.112 25 S CA -0.480 57.791 58.200 0.118 0.000 1.043 25 S CB 1.586 64.864 63.200 0.129 0.000 1.054 25 S HN 0.716 nan 8.310 nan 0.000 0.516 26 S N 0.554 116.293 115.700 0.065 0.000 2.423 26 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 26 S C 0.577 175.203 174.600 0.044 0.000 1.014 26 S CA 0.672 58.902 58.200 0.051 0.000 0.965 26 S CB -0.816 62.411 63.200 0.045 0.000 0.785 26 S HN 0.967 nan 8.310 nan 0.000 0.495 27 Q N -0.190 119.637 119.800 0.044 0.000 2.511 27 Q HA 0.657 4.997 4.340 -0.000 0.000 0.289 27 Q C -0.704 175.293 176.000 -0.004 0.000 1.021 27 Q CA -0.916 54.898 55.803 0.019 0.000 0.785 27 Q CB 1.161 29.912 28.738 0.021 0.000 1.472 27 Q HN -0.006 nan 8.270 nan 0.000 0.411 28 S N 0.296 115.962 115.700 -0.056 0.000 2.558 28 S HA 0.185 4.655 4.470 -0.000 0.000 0.287 28 S C 0.006 174.452 174.600 -0.257 0.000 1.321 28 S CA 0.000 58.142 58.200 -0.097 0.000 1.048 28 S CB -0.040 63.084 63.200 -0.126 0.000 0.844 28 S HN 0.503 nan 8.310 nan 0.000 0.512 29 L N 3.195 124.344 121.223 -0.122 0.000 2.808 29 L HA 0.550 4.890 4.340 -0.000 0.000 0.222 29 L C 0.617 177.457 176.870 -0.050 0.000 2.023 29 L CA -1.432 53.321 54.840 -0.146 0.000 2.647 29 L CB -0.285 41.823 42.059 0.082 0.000 2.689 29 L HN 0.650 nan 8.230 nan 0.000 0.616 30 R N 1.194 121.586 120.500 -0.181 0.000 2.414 30 R HA -0.226 4.114 4.340 -0.000 0.000 0.286 30 R C -0.872 175.291 176.300 -0.229 0.000 0.950 30 R CA 0.454 56.314 56.100 -0.400 0.000 1.012 30 R CB -0.927 28.769 30.300 -1.005 0.000 0.813 30 R HN 0.450 nan 8.270 nan 0.000 0.424 31 N N 0.972 119.587 118.700 -0.143 0.000 2.414 31 N HA 0.114 4.854 4.740 -0.000 0.000 0.256 31 N C -1.054 174.430 175.510 -0.044 0.000 1.029 31 N CA -0.188 52.892 53.050 0.051 0.000 0.948 31 N CB 0.546 39.189 38.487 0.260 0.000 1.102 31 N HN 0.365 nan 8.380 nan 0.000 0.496 32 Y N 2.750 123.162 120.300 0.186 0.000 2.623 32 Y HA 0.206 4.756 4.550 -0.000 0.000 0.341 32 Y C -0.114 175.765 175.900 -0.035 0.000 1.292 32 Y CA -0.219 57.986 58.100 0.174 0.000 1.840 32 Y CB 0.101 38.695 38.460 0.224 0.000 1.865 32 Y HN 0.311 nan 8.280 nan 0.000 0.440 33 L N 1.962 123.117 121.223 -0.112 0.000 2.409 33 L HA 0.884 5.224 4.340 -0.000 0.000 0.272 33 L C -1.103 175.619 176.870 -0.246 0.000 0.980 33 L CA -0.516 54.085 54.840 -0.398 0.000 0.826 33 L CB 1.455 42.846 42.059 -1.113 0.000 1.268 33 L HN 0.322 nan 8.230 nan 0.000 0.407 34 A N 4.244 126.906 122.820 -0.264 0.000 2.423 34 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 34 A C -2.147 175.252 177.584 -0.309 0.000 1.104 34 A CA -0.529 51.397 52.037 -0.185 0.000 0.757 34 A CB 1.141 20.070 19.000 -0.119 0.000 1.313 34 A HN 0.749 nan 8.150 nan 0.000 0.423 35 W N 0.251 121.485 121.300 -0.110 0.000 2.587 35 W HA 0.655 5.315 4.660 -0.000 0.000 0.324 35 W C -1.233 175.202 176.519 -0.141 0.000 1.040 35 W CA 0.127 57.483 57.345 0.020 0.000 1.222 35 W CB 1.502 31.003 29.460 0.069 0.000 1.381 35 W HN 0.594 nan 8.180 nan 0.000 0.483 36 Y N 1.508 122.068 120.300 0.434 0.000 2.446 36 Y HA 0.349 4.899 4.550 -0.000 0.000 0.345 36 Y C -0.016 176.044 175.900 0.268 0.000 0.984 36 Y CA -1.309 56.970 58.100 0.299 0.000 1.058 36 Y CB 2.121 40.749 38.460 0.279 0.000 1.220 36 Y HN 0.285 nan 8.280 nan 0.000 0.455 37 Q N 3.079 123.012 119.800 0.221 0.000 2.322 37 Q HA 0.357 4.697 4.340 -0.000 0.000 0.265 37 Q C -1.479 174.486 176.000 -0.058 0.000 0.985 37 Q CA -0.851 54.893 55.803 -0.099 0.000 0.849 37 Q CB 1.723 30.361 28.738 -0.166 0.000 1.274 37 Q HN 0.818 nan 8.270 nan 0.000 0.449 38 Q N 4.190 123.913 119.800 -0.128 0.000 2.347 38 Q HA 0.322 4.662 4.340 -0.000 0.000 0.265 38 Q C -1.284 174.666 176.000 -0.083 0.000 1.024 38 Q CA -0.474 55.309 55.803 -0.034 0.000 0.731 38 Q CB 1.180 29.971 28.738 0.089 0.000 1.245 38 Q HN 0.504 nan 8.270 nan 0.000 0.472 39 K N 3.462 123.823 120.400 -0.064 0.000 2.126 39 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 39 K C -2.412 174.175 176.600 -0.021 0.000 1.007 39 K CA -1.780 54.480 56.287 -0.045 0.000 0.928 39 K CB 0.355 32.839 32.500 -0.026 0.000 1.013 39 K HN 0.428 nan 8.250 nan 0.000 0.473 40 P HA -0.095 nan 4.420 nan 0.000 0.261 40 P C 0.437 177.734 177.300 -0.005 0.000 1.173 40 P CA 0.963 64.061 63.100 -0.003 0.000 0.760 40 P CB 0.270 31.969 31.700 -0.001 0.000 0.783 41 G N 1.620 110.418 108.800 -0.003 0.000 2.175 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 41 G C 0.054 174.948 174.900 -0.011 0.000 0.979 41 G CA -0.005 45.091 45.100 -0.007 0.000 0.663 41 G HN 0.594 nan 8.290 nan 0.000 0.533 42 Q N -0.390 119.402 119.800 -0.012 0.000 2.378 42 Q HA 0.654 4.994 4.340 -0.000 0.000 0.276 42 Q C -0.166 175.823 176.000 -0.019 0.000 1.083 42 Q CA -0.629 55.166 55.803 -0.014 0.000 0.856 42 Q CB 1.699 30.430 28.738 -0.011 0.000 1.383 42 Q HN 0.216 nan 8.270 nan 0.000 0.458 43 S N 1.598 117.286 115.700 -0.020 0.000 2.617 43 S HA 0.341 4.811 4.470 -0.000 0.000 0.269 43 S C -2.258 172.334 174.600 -0.012 0.000 1.292 43 S CA -0.955 57.227 58.200 -0.030 0.000 1.010 43 S CB 0.381 63.564 63.200 -0.027 0.000 0.944 43 S HN 0.341 nan 8.310 nan 0.000 0.536 44 P HA 0.164 nan 4.420 nan 0.000 0.269 44 P C -0.722 176.644 177.300 0.110 0.000 1.215 44 P CA -0.147 62.980 63.100 0.044 0.000 0.780 44 P CB 0.388 32.073 31.700 -0.025 0.000 0.898 45 K N 2.761 123.256 120.400 0.158 0.000 2.345 45 K HA 0.395 4.715 4.320 -0.000 0.000 0.255 45 K C -0.959 175.748 176.600 0.179 0.000 0.934 45 K CA -0.994 55.373 56.287 0.134 0.000 0.801 45 K CB 0.947 33.470 32.500 0.038 0.000 1.137 45 K HN 0.229 nan 8.250 nan 0.000 0.424 46 L N 5.426 126.725 121.223 0.127 0.000 2.455 46 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 46 L C -0.012 176.787 176.870 -0.117 0.000 1.174 46 L CA 0.589 55.348 54.840 -0.136 0.000 0.869 46 L CB 0.372 42.358 42.059 -0.121 0.000 1.130 46 L HN 0.901 nan 8.230 nan 0.000 0.474 47 L N 4.603 125.731 121.223 -0.158 0.000 2.590 47 L HA 0.319 4.659 4.340 -0.000 0.000 0.181 47 L C -0.038 176.812 176.870 -0.034 0.000 1.134 47 L CA 0.003 54.784 54.840 -0.099 0.000 0.850 47 L CB 0.313 42.328 42.059 -0.072 0.000 1.172 47 L HN 0.461 nan 8.230 nan 0.000 0.498 48 I N -0.554 120.034 120.570 0.030 0.000 2.730 48 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 48 I C -0.974 175.191 176.117 0.081 0.000 1.089 48 I CA -0.594 60.742 61.300 0.060 0.000 1.041 48 I CB 1.708 39.810 38.000 0.170 0.000 1.235 48 I HN 0.072 nan 8.210 nan 0.000 0.423 49 Y N 1.009 121.279 120.300 -0.049 0.000 2.634 49 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 49 Y C -0.648 175.282 175.900 0.049 0.000 1.058 49 Y CA -1.473 56.552 58.100 -0.125 0.000 1.081 49 Y CB 0.690 38.942 38.460 -0.346 0.000 1.295 49 Y HN 0.564 nan 8.280 nan 0.000 0.487 50 W N 1.220 122.567 121.300 0.078 0.000 5.538 50 W HA -0.268 4.392 4.660 -0.000 0.000 0.377 50 W C 1.165 177.652 176.519 -0.054 0.000 1.406 50 W CA 2.506 59.803 57.345 -0.081 0.000 0.940 50 W CB -1.917 27.502 29.460 -0.069 0.000 2.536 50 W HN 1.614 nan 8.180 nan 0.000 1.504 51 A N -2.218 120.717 122.820 0.191 0.000 2.617 51 A HA -0.406 3.914 4.320 -0.000 0.000 0.236 51 A C 1.617 179.357 177.584 0.260 0.000 0.551 51 A CA 3.879 56.074 52.037 0.263 0.000 1.144 51 A CB -1.977 17.249 19.000 0.376 0.000 1.384 51 A HN 1.554 nan 8.150 nan 0.000 0.694 52 S N -2.435 113.354 115.700 0.148 0.000 2.893 52 S HA 0.438 4.908 4.470 -0.000 0.000 0.258 52 S C 0.172 174.755 174.600 -0.027 0.000 1.034 52 S CA 0.949 59.195 58.200 0.077 0.000 1.167 52 S CB 0.165 63.408 63.200 0.070 0.000 1.137 52 S HN 0.919 nan 8.310 nan 0.000 0.650 53 T N 3.323 117.787 114.554 -0.150 0.000 2.728 53 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 53 T C -0.148 174.264 174.700 -0.479 0.000 0.940 53 T CA -0.320 61.564 62.100 -0.360 0.000 1.013 53 T CB 0.784 69.297 68.868 -0.592 0.000 0.912 53 T HN 0.337 nan 8.240 nan 0.000 0.484 54 R N 2.553 122.921 120.500 -0.219 0.000 2.489 54 R HA 0.131 4.471 4.340 -0.000 0.000 0.287 54 R C 0.425 176.685 176.300 -0.068 0.000 1.053 54 R CA -0.418 55.620 56.100 -0.105 0.000 1.036 54 R CB 0.467 30.754 30.300 -0.020 0.000 0.966 54 R HN 0.555 nan 8.270 nan 0.000 0.432 55 E N 2.315 122.535 120.200 0.033 0.000 2.374 55 E HA 0.035 4.385 4.350 -0.000 0.000 0.260 55 E C -0.759 175.887 176.600 0.078 0.000 1.101 55 E CA -0.231 56.262 56.400 0.156 0.000 0.907 55 E CB 0.824 30.596 29.700 0.121 0.000 1.014 55 E HN 0.571 nan 8.360 nan 0.000 0.427 56 S N 2.182 117.930 115.700 0.080 0.000 2.558 56 S HA 0.356 4.826 4.470 -0.000 0.000 0.288 56 S C 1.187 175.806 174.600 0.032 0.000 1.318 56 S CA -0.069 58.160 58.200 0.049 0.000 1.056 56 S CB 0.537 63.761 63.200 0.041 0.000 0.853 56 S HN 1.379 nan 8.310 nan 0.000 0.505 57 G N 0.787 109.605 108.800 0.031 0.000 2.168 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.263 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.263 57 G C 0.009 174.926 174.900 0.029 0.000 0.977 57 G CA 0.088 45.205 45.100 0.027 0.000 0.659 57 G HN 1.172 nan 8.290 nan 0.000 0.533 58 V N 1.972 121.904 119.914 0.031 0.000 2.383 58 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 58 V C -1.487 174.672 176.094 0.108 0.000 1.036 58 V CA -1.587 60.733 62.300 0.033 0.000 0.889 58 V CB 1.543 33.355 31.823 -0.019 0.000 0.985 58 V HN 0.113 nan 8.190 nan 0.000 0.459 59 P HA -0.014 nan 4.420 nan 0.000 0.261 59 P C 0.623 178.058 177.300 0.224 0.000 1.173 59 P CA 0.106 63.339 63.100 0.220 0.000 0.760 59 P CB 0.386 32.270 31.700 0.306 0.000 0.783 60 D N 4.608 125.069 120.400 0.103 0.000 2.384 60 D HA -0.186 4.454 4.640 -0.000 0.000 0.222 60 D C 1.211 177.519 176.300 0.014 0.000 0.976 60 D CA 0.618 54.654 54.000 0.061 0.000 0.915 60 D CB -0.175 40.639 40.800 0.024 0.000 0.896 60 D HN 0.521 nan 8.370 nan 0.000 0.523 61 R N -0.040 120.435 120.500 -0.041 0.000 2.237 61 R HA 0.005 4.345 4.340 -0.000 0.000 0.219 61 R C 0.181 176.287 176.300 -0.323 0.000 1.080 61 R CA 0.185 56.160 56.100 -0.208 0.000 0.995 61 R CB -0.600 29.514 30.300 -0.311 0.000 0.875 61 R HN 0.011 nan 8.270 nan 0.000 0.462 62 F N 1.688 121.596 119.950 -0.070 0.000 2.411 62 F HA 0.302 4.829 4.527 -0.000 0.000 0.355 62 F C 0.019 175.753 175.800 -0.110 0.000 1.117 62 F CA -0.206 57.731 58.000 -0.106 0.000 1.139 62 F CB 1.894 40.852 39.000 -0.071 0.000 1.120 62 F HN -0.167 nan 8.300 nan 0.000 0.493 63 T N 2.371 116.920 114.554 -0.008 0.000 2.879 63 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 63 T C -0.014 174.632 174.700 -0.089 0.000 0.993 63 T CA -0.901 61.176 62.100 -0.039 0.000 0.975 63 T CB 1.557 70.390 68.868 -0.058 0.000 0.981 63 T HN 0.777 nan 8.240 nan 0.000 0.439 64 G N 1.633 110.412 108.800 -0.035 0.000 2.388 64 G HA2 0.681 4.641 3.960 -0.000 0.000 0.330 64 G HA3 0.681 4.641 3.960 -0.000 0.000 0.330 64 G C -0.505 174.449 174.900 0.091 0.000 1.142 64 G CA -0.604 44.503 45.100 0.012 0.000 0.908 64 G HN 0.894 nan 8.290 nan 0.000 0.473 65 S N -0.133 115.659 115.700 0.153 0.000 2.656 65 S HA 0.956 5.426 4.470 -0.000 0.000 0.273 65 S C -0.028 174.680 174.600 0.179 0.000 1.168 65 S CA -0.052 58.225 58.200 0.128 0.000 0.817 65 S CB 1.662 64.887 63.200 0.043 0.000 1.146 65 S HN 2.559 nan 8.310 nan 0.000 0.475 66 G N -0.058 108.772 108.800 0.050 0.000 2.462 66 G HA2 0.456 4.416 3.960 -0.000 0.000 0.685 66 G HA3 0.456 4.416 3.960 -0.000 0.000 0.685 66 G C -0.504 174.256 174.900 -0.233 0.000 1.295 66 G CA 0.208 45.218 45.100 -0.149 0.000 0.941 66 G HN 2.478 nan 8.290 nan 0.000 0.554 67 S N -1.647 113.708 115.700 -0.574 0.000 2.627 67 S HA 0.924 5.394 4.470 -0.000 0.000 0.268 67 S C 1.204 175.540 174.600 -0.439 0.000 1.130 67 S CA 0.715 58.704 58.200 -0.352 0.000 0.819 67 S CB 1.127 64.260 63.200 -0.112 0.000 1.100 67 S HN 3.169 nan 8.310 nan 0.000 0.465 68 G N 1.405 110.126 108.800 -0.131 0.000 2.889 68 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.308 68 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.308 68 G C 0.862 175.755 174.900 -0.011 0.000 1.248 68 G CA 1.680 46.732 45.100 -0.081 0.000 0.982 68 G HN 2.369 nan 8.290 nan 0.000 0.571 69 T N -1.762 112.729 114.554 -0.106 0.000 3.058 69 T HA 0.533 4.883 4.350 -0.000 0.000 0.278 69 T C 0.286 174.986 174.700 -0.000 0.000 0.974 69 T CA 1.043 63.183 62.100 0.067 0.000 0.893 69 T CB 0.792 69.690 68.868 0.051 0.000 1.138 69 T HN 0.619 nan 8.240 nan 0.000 0.529 70 E N 0.820 120.803 120.200 -0.361 0.000 2.155 70 E HA 0.592 4.942 4.350 -0.000 0.000 0.264 70 E C -1.625 174.646 176.600 -0.550 0.000 0.886 70 E CA -0.726 55.529 56.400 -0.243 0.000 0.752 70 E CB 1.361 30.976 29.700 -0.142 0.000 1.133 70 E HN 0.313 nan 8.360 nan 0.000 0.414 71 F N 0.515 120.548 119.950 0.138 0.000 2.577 71 F HA 0.535 5.062 4.527 -0.000 0.000 0.318 71 F C 0.292 176.282 175.800 0.317 0.000 1.065 71 F CA -0.651 57.485 58.000 0.226 0.000 0.929 71 F CB 2.357 41.514 39.000 0.262 0.000 1.237 71 F HN 0.117 nan 8.300 nan 0.000 0.468 72 T N 2.701 117.529 114.554 0.457 0.000 2.909 72 T HA 0.592 4.942 4.350 -0.000 0.000 0.299 72 T C -1.847 172.842 174.700 -0.019 0.000 1.073 72 T CA -0.525 61.716 62.100 0.236 0.000 0.999 72 T CB 2.053 70.967 68.868 0.077 0.000 1.098 72 T HN 0.441 nan 8.240 nan 0.000 0.477 73 L N 2.508 123.474 121.223 -0.428 0.000 2.333 73 L HA 0.734 5.074 4.340 -0.000 0.000 0.280 73 L C -0.663 175.940 176.870 -0.444 0.000 1.004 73 L CA 0.063 54.421 54.840 -0.804 0.000 0.820 73 L CB 1.658 42.688 42.059 -1.716 0.000 1.247 73 L HN 0.675 nan 8.230 nan 0.000 0.416 74 T N 6.516 120.881 114.554 -0.315 0.000 2.792 74 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 74 T C -0.202 174.340 174.700 -0.264 0.000 0.990 74 T CA -0.114 61.843 62.100 -0.238 0.000 0.960 74 T CB 0.894 69.666 68.868 -0.160 0.000 0.939 74 T HN 0.436 nan 8.240 nan 0.000 0.439 75 I N 3.549 123.938 120.570 -0.302 0.000 2.390 75 I HA 0.285 4.455 4.170 -0.000 0.000 0.283 75 I C 0.573 176.503 176.117 -0.311 0.000 1.016 75 I CA -0.755 60.297 61.300 -0.413 0.000 1.151 75 I CB 1.231 38.944 38.000 -0.479 0.000 1.293 75 I HN 0.623 nan 8.210 nan 0.000 0.458 76 S N 3.204 118.732 115.700 -0.286 0.000 2.537 76 S HA 0.369 4.839 4.470 -0.000 0.000 0.275 76 S C 0.413 174.890 174.600 -0.206 0.000 1.272 76 S CA -0.511 57.569 58.200 -0.199 0.000 1.050 76 S CB 1.389 64.499 63.200 -0.151 0.000 0.961 76 S HN 0.656 nan 8.310 nan 0.000 0.496 77 S N 0.603 116.212 115.700 -0.151 0.000 3.625 77 S HA -0.109 4.361 4.470 -0.000 0.000 0.426 77 S C 0.339 174.847 174.600 -0.153 0.000 0.884 77 S CA 0.266 58.389 58.200 -0.129 0.000 1.322 77 S CB -2.075 61.059 63.200 -0.110 0.000 0.905 77 S HN 0.856 nan 8.310 nan 0.000 0.586 78 V N 1.904 121.730 119.914 -0.147 0.000 3.209 78 V HA 0.040 4.160 4.120 -0.000 0.000 0.305 78 V C 0.879 176.922 176.094 -0.085 0.000 1.127 78 V CA 0.546 62.765 62.300 -0.135 0.000 1.235 78 V CB 0.662 32.429 31.823 -0.094 0.000 0.987 78 V HN 0.695 nan 8.190 nan 0.000 0.499 79 Q N 1.050 120.819 119.800 -0.051 0.000 2.397 79 Q HA 0.576 4.916 4.340 -0.000 0.000 0.275 79 Q C 0.847 176.850 176.000 0.004 0.000 1.090 79 Q CA -0.296 55.493 55.803 -0.022 0.000 0.809 79 Q CB 2.047 30.780 28.738 -0.008 0.000 1.362 79 Q HN 0.751 nan 8.270 nan 0.000 0.431 80 A N 1.683 124.499 122.820 -0.006 0.000 1.997 80 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 80 A C 1.707 179.302 177.584 0.019 0.000 1.172 80 A CA 2.355 54.389 52.037 -0.005 0.000 0.645 80 A CB -0.607 18.378 19.000 -0.025 0.000 0.813 80 A HN 0.894 nan 8.150 nan 0.000 0.454 81 E N -0.490 119.730 120.200 0.033 0.000 2.338 81 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 81 E C 0.323 176.986 176.600 0.105 0.000 1.007 81 E CA 1.032 57.465 56.400 0.054 0.000 0.849 81 E CB -0.328 29.406 29.700 0.056 0.000 0.774 81 E HN 0.472 nan 8.360 nan 0.000 0.506 82 D N 1.026 121.509 120.400 0.139 0.000 2.363 82 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 82 D C 0.461 176.911 176.300 0.249 0.000 1.020 82 D CA 0.131 54.286 54.000 0.259 0.000 0.892 82 D CB -0.082 40.865 40.800 0.244 0.000 0.900 82 D HN 0.259 nan 8.370 nan 0.000 0.531 83 L N 0.698 122.001 121.223 0.135 0.000 2.534 83 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 83 L C -0.044 176.866 176.870 0.067 0.000 1.178 83 L CA 0.183 55.085 54.840 0.104 0.000 0.907 83 L CB 0.026 42.112 42.059 0.044 0.000 1.164 83 L HN 0.036 nan 8.230 nan 0.000 0.482 84 A N 3.654 126.506 122.820 0.053 0.000 0.000 84 A HA 0.529 4.849 4.320 -0.000 0.000 0.000 84 A C -1.644 175.843 177.584 -0.162 0.000 0.000 84 A CA -0.516 51.456 52.037 -0.109 0.000 0.000 84 A CB 0.444 19.276 19.000 -0.280 0.000 0.000 84 A HN 0.372 nan 8.150 nan 0.000 0.000 85 V N 0.604 120.364 119.914 -0.257 0.000 2.435 85 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 85 V C -1.233 174.585 176.094 -0.459 0.000 1.030 85 V CA -0.210 61.929 62.300 -0.269 0.000 0.881 85 V CB 1.009 32.672 31.823 -0.266 0.000 0.983 85 V HN 0.668 nan 8.190 nan 0.000 0.445 86 Y N 3.984 124.210 120.300 -0.124 0.000 2.328 86 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 86 Y C -0.445 175.486 175.900 0.052 0.000 0.966 86 Y CA -0.498 57.659 58.100 0.095 0.000 1.136 86 Y CB 1.347 39.932 38.460 0.209 0.000 1.170 86 Y HN 0.534 nan 8.280 nan 0.000 0.470 87 Y N 1.796 122.373 120.300 0.462 0.000 2.468 87 Y HA 0.567 5.117 4.550 -0.000 0.000 0.342 87 Y C 0.206 176.264 175.900 0.263 0.000 1.021 87 Y CA -1.359 56.949 58.100 0.346 0.000 1.079 87 Y CB 1.336 39.961 38.460 0.274 0.000 1.226 87 Y HN 0.697 nan 8.280 nan 0.000 0.460 88 c N 1.442 120.071 118.600 0.047 0.000 2.358 88 c HA 0.871 5.441 4.570 -0.000 0.000 0.354 88 c C -0.633 173.387 174.090 -0.117 0.000 1.183 88 c CA -1.118 54.904 56.329 -0.512 0.000 2.150 88 c CB 1.161 43.021 42.510 -1.084 0.000 2.361 88 c HN 0.925 nan 8.230 nan 0.000 0.535 89 K N 1.728 121.994 120.400 -0.223 0.000 2.535 89 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 89 K C -1.248 175.190 176.600 -0.271 0.000 0.942 89 K CA -0.026 56.078 56.287 -0.304 0.000 0.798 89 K CB 1.875 34.083 32.500 -0.487 0.000 1.267 89 K HN 0.988 nan 8.250 nan 0.000 0.434 90 Q N 1.189 120.842 119.800 -0.246 0.000 2.230 90 Q HA 0.381 4.721 4.340 -0.000 0.000 0.253 90 Q C -0.394 175.561 176.000 -0.074 0.000 0.919 90 Q CA -0.299 55.423 55.803 -0.134 0.000 0.908 90 Q CB 1.757 30.446 28.738 -0.080 0.000 1.245 90 Q HN 0.473 nan 8.270 nan 0.000 0.437 91 S N 0.988 116.725 115.700 0.060 0.000 2.941 91 S HA 0.094 4.564 4.470 -0.000 0.000 0.251 91 S C 0.150 174.754 174.600 0.008 0.000 1.029 91 S CA -0.504 57.715 58.200 0.030 0.000 1.062 91 S CB -0.443 62.796 63.200 0.065 0.000 0.977 91 S HN 0.667 nan 8.310 nan 0.000 0.552 92 Y N 2.785 123.076 120.300 -0.015 0.000 2.163 92 Y HA 0.247 4.797 4.550 -0.000 0.000 0.288 92 Y C 0.558 176.370 175.900 -0.146 0.000 1.136 92 Y CA 1.187 59.240 58.100 -0.079 0.000 1.147 92 Y CB 0.068 38.563 38.460 0.059 0.000 0.987 92 Y HN 0.523 nan 8.280 nan 0.000 0.509 93 N N 0.916 119.503 118.700 -0.189 0.000 2.549 93 N HA 0.276 5.016 4.740 -0.000 0.000 0.290 93 N C -1.205 174.235 175.510 -0.118 0.000 1.122 93 N CA -0.000 52.900 53.050 -0.250 0.000 0.885 93 N CB 0.833 39.178 38.487 -0.236 0.000 1.455 93 N HN 0.394 nan 8.380 nan 0.000 0.521 94 L N 0.487 121.631 121.223 -0.131 0.000 7.836 94 L HA -0.329 4.011 4.340 -0.000 0.000 0.064 94 L C -0.746 176.063 176.870 -0.103 0.000 1.275 94 L CA 0.718 55.500 54.840 -0.097 0.000 1.424 94 L CB -0.734 41.284 42.059 -0.069 0.000 2.916 94 L HN 0.653 nan 8.230 nan 0.000 1.197 95 R N -1.159 119.277 120.500 -0.108 0.000 2.626 95 R HA 0.706 5.046 4.340 -0.000 0.000 0.274 95 R C -1.526 174.663 176.300 -0.185 0.000 1.031 95 R CA -0.446 55.550 56.100 -0.174 0.000 0.898 95 R CB 2.227 32.387 30.300 -0.234 0.000 1.222 95 R HN 0.527 nan 8.270 nan 0.000 0.455 96 T N 1.778 116.186 114.554 -0.243 0.000 2.971 96 T HA 0.518 4.868 4.350 -0.000 0.000 0.304 96 T C -0.991 173.553 174.700 -0.260 0.000 1.038 96 T CA -0.655 61.345 62.100 -0.166 0.000 1.007 96 T CB 0.841 69.674 68.868 -0.058 0.000 1.055 96 T HN 0.173 nan 8.240 nan 0.000 0.451 97 F N 1.275 121.187 119.950 -0.062 0.000 2.399 97 F HA 0.660 5.187 4.527 -0.000 0.000 0.328 97 F C 1.317 177.122 175.800 0.007 0.000 1.084 97 F CA -0.202 57.764 58.000 -0.056 0.000 1.053 97 F CB 1.031 39.947 39.000 -0.140 0.000 1.209 97 F HN 0.754 nan 8.300 nan 0.000 0.502 98 G N 0.110 109.069 108.800 0.265 0.000 2.557 98 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 98 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 98 G C 0.929 176.013 174.900 0.307 0.000 1.237 98 G CA -0.353 44.870 45.100 0.205 0.000 0.978 98 G HN 0.894 nan 8.290 nan 0.000 0.498 99 G N -1.482 107.456 108.800 0.230 0.000 2.679 99 G HA2 0.453 4.413 3.960 -0.000 0.000 0.212 99 G HA3 0.453 4.413 3.960 -0.000 0.000 0.212 99 G C 1.008 176.051 174.900 0.239 0.000 1.137 99 G CA 0.984 46.224 45.100 0.235 0.000 0.787 99 G HN 1.967 nan 8.290 nan 0.000 0.534 100 G N -1.519 107.377 108.800 0.160 0.000 2.767 100 G HA2 0.038 3.998 3.960 -0.000 0.000 0.686 100 G HA3 0.038 3.998 3.960 -0.000 0.000 0.686 100 G C -0.460 174.393 174.900 -0.078 0.000 1.213 100 G CA -0.308 44.646 45.100 -0.244 0.000 0.803 100 G HN 0.534 nan 8.290 nan 0.000 0.603 101 T N 2.639 117.186 114.554 -0.012 0.000 2.772 101 T HA 0.460 4.810 4.350 -0.000 0.000 0.288 101 T C 0.492 175.241 174.700 0.083 0.000 0.994 101 T CA -0.493 61.656 62.100 0.080 0.000 0.951 101 T CB 1.269 70.233 68.868 0.161 0.000 0.933 101 T HN 0.681 nan 8.240 nan 0.000 0.447 102 K N 4.512 124.943 120.400 0.051 0.000 2.316 102 K HA 0.332 4.652 4.320 -0.000 0.000 0.289 102 K C -0.581 176.087 176.600 0.113 0.000 1.070 102 K CA -0.467 55.858 56.287 0.063 0.000 0.928 102 K CB 0.416 32.939 32.500 0.039 0.000 1.039 102 K HN 0.518 nan 8.250 nan 0.000 0.480 103 L N 5.502 126.830 121.223 0.174 0.000 2.257 103 L HA 0.257 4.597 4.340 -0.000 0.000 0.290 103 L C -0.391 176.559 176.870 0.132 0.000 1.044 103 L CA -0.238 54.707 54.840 0.175 0.000 0.810 103 L CB 0.814 43.054 42.059 0.302 0.000 1.193 103 L HN 0.787 nan 8.230 nan 0.000 0.425 104 E N 4.978 125.242 120.200 0.106 0.000 2.243 104 E HA 0.508 4.858 4.350 -0.000 0.000 0.260 104 E C -1.022 175.633 176.600 0.092 0.000 0.985 104 E CA -1.045 55.420 56.400 0.108 0.000 0.858 104 E CB 2.678 32.463 29.700 0.141 0.000 1.210 104 E HN 0.357 nan 8.360 nan 0.000 0.411 105 I N 1.723 122.343 120.570 0.085 0.000 2.406 105 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 105 I C 0.101 176.253 176.117 0.058 0.000 0.999 105 I CA -0.694 60.631 61.300 0.043 0.000 1.124 105 I CB 1.291 39.287 38.000 -0.008 0.000 1.289 105 I HN 0.340 nan 8.210 nan 0.000 0.441 106 K N 6.041 126.459 120.400 0.031 0.000 2.098 106 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 106 K C -0.241 176.236 176.600 -0.206 0.000 0.999 106 K CA -0.616 55.679 56.287 0.013 0.000 0.924 106 K CB 1.413 33.949 32.500 0.061 0.000 1.028 106 K HN 0.637 nan 8.250 nan 0.000 0.466 107 R N -0.980 119.248 120.500 -0.454 0.000 2.752 107 R HA 0.523 4.863 4.340 -0.000 0.000 0.277 107 R C -1.642 174.417 176.300 -0.402 0.000 1.024 107 R CA -0.930 54.896 56.100 -0.456 0.000 0.866 107 R CB 0.332 30.306 30.300 -0.543 0.000 1.278 107 R HN 0.567 nan 8.270 nan 0.000 0.473 108 A N 0.780 123.483 122.820 -0.196 0.000 2.406 108 A HA 0.327 4.647 4.320 -0.000 0.000 0.243 108 A C -0.568 177.053 177.584 0.062 0.000 1.082 108 A CA -0.114 51.902 52.037 -0.036 0.000 0.786 108 A CB -0.167 18.828 19.000 -0.008 0.000 1.029 108 A HN 0.660 nan 8.150 nan 0.000 0.495 109 D N 0.011 120.529 120.400 0.197 0.000 2.419 109 D HA 0.446 5.086 4.640 -0.000 0.000 0.236 109 D C 0.095 176.548 176.300 0.255 0.000 1.165 109 D CA 1.585 55.779 54.000 0.323 0.000 0.882 109 D CB 0.777 41.732 40.800 0.259 0.000 1.201 109 D HN 0.809 nan 8.370 nan 0.000 0.443 110 A N 0.434 123.452 122.820 0.330 0.000 2.488 110 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 110 A C -0.655 177.054 177.584 0.208 0.000 1.045 110 A CA -0.613 51.558 52.037 0.224 0.000 0.703 110 A CB 1.352 20.464 19.000 0.187 0.000 1.271 110 A HN 0.545 nan 8.150 nan 0.000 0.400 111 A N 3.574 126.479 122.820 0.141 0.000 2.351 111 A HA 0.793 5.113 4.320 -0.000 0.000 0.257 111 A C -2.268 175.347 177.584 0.051 0.000 1.087 111 A CA -1.362 50.720 52.037 0.075 0.000 0.798 111 A CB -0.163 18.887 19.000 0.083 0.000 1.033 111 A HN 0.601 nan 8.150 nan 0.000 0.488 112 P HA 0.240 nan 4.420 nan 0.000 0.277 112 P C -0.601 176.735 177.300 0.060 0.000 1.240 112 P CA -0.046 63.096 63.100 0.070 0.000 0.798 112 P CB 0.914 32.538 31.700 -0.126 0.000 0.979 113 T N 1.715 116.331 114.554 0.103 0.000 2.753 113 T HA 0.299 4.649 4.350 -0.000 0.000 0.297 113 T C 0.100 174.855 174.700 0.091 0.000 0.981 113 T CA -0.299 61.849 62.100 0.080 0.000 0.956 113 T CB 0.228 69.146 68.868 0.084 0.000 0.936 113 T HN 0.083 nan 8.240 nan 0.000 0.463 114 V N 3.631 123.575 119.914 0.051 0.000 2.481 114 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 114 V C 0.170 176.291 176.094 0.045 0.000 1.042 114 V CA -0.587 61.739 62.300 0.043 0.000 0.928 114 V CB 1.651 33.457 31.823 -0.027 0.000 0.986 114 V HN 0.907 nan 8.190 nan 0.000 0.462 115 S N 4.740 120.495 115.700 0.090 0.000 2.571 115 S HA 0.660 5.130 4.470 -0.000 0.000 0.284 115 S C -0.687 173.857 174.600 -0.092 0.000 1.128 115 S CA -0.388 57.812 58.200 -0.001 0.000 0.970 115 S CB 1.829 65.157 63.200 0.215 0.000 1.039 115 S HN 0.683 nan 8.310 nan 0.000 0.485 116 I N 2.851 123.229 120.570 -0.318 0.000 2.530 116 I HA 0.687 4.857 4.170 -0.000 0.000 0.297 116 I C -1.874 173.914 176.117 -0.549 0.000 1.011 116 I CA -1.046 60.147 61.300 -0.178 0.000 1.107 116 I CB 0.955 38.996 38.000 0.068 0.000 1.285 116 I HN 0.553 nan 8.210 nan 0.000 0.436 117 F N 6.531 126.430 119.950 -0.084 0.000 2.547 117 F HA 0.549 5.076 4.527 -0.000 0.000 0.316 117 F C -2.381 173.180 175.800 -0.398 0.000 1.121 117 F CA -2.261 55.594 58.000 -0.242 0.000 0.911 117 F CB 1.424 40.315 39.000 -0.182 0.000 1.179 117 F HN 0.236 nan 8.300 nan 0.000 0.443 118 P HA 0.258 nan 4.420 nan 0.000 0.274 118 P C -2.582 174.537 177.300 -0.302 0.000 1.237 118 P CA -1.291 61.389 63.100 -0.701 0.000 0.793 118 P CB 0.232 31.427 31.700 -0.842 0.000 0.977 119 P HA 0.000 nan 4.420 nan 0.000 0.266 119 P C -0.111 177.068 177.300 -0.201 0.000 1.195 119 P CA 0.309 63.206 63.100 -0.339 0.000 0.768 119 P CB 0.118 31.454 31.700 -0.606 0.000 0.838 120 S N 0.915 116.528 115.700 -0.145 0.000 2.585 120 S HA 0.070 4.540 4.470 -0.000 0.000 0.273 120 S C 1.478 176.037 174.600 -0.069 0.000 1.339 120 S CA 0.125 58.273 58.200 -0.087 0.000 1.028 120 S CB 0.473 63.629 63.200 -0.073 0.000 0.906 120 S HN 0.509 nan 8.310 nan 0.000 0.528 121 S N 1.229 116.907 115.700 -0.037 0.000 2.382 121 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 121 S C 1.664 176.252 174.600 -0.020 0.000 1.027 121 S CA 1.011 59.201 58.200 -0.016 0.000 0.991 121 S CB -0.781 62.418 63.200 -0.001 0.000 0.823 121 S HN 0.887 nan 8.310 nan 0.000 0.469 122 E N 1.746 121.930 120.200 -0.026 0.000 2.150 122 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 122 E C 2.172 178.752 176.600 -0.034 0.000 0.985 122 E CA 1.202 57.587 56.400 -0.025 0.000 0.814 122 E CB -0.634 29.052 29.700 -0.024 0.000 0.752 122 E HN 0.807 nan 8.360 nan 0.000 0.466 123 Q N 0.786 120.555 119.800 -0.052 0.000 2.172 123 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 123 Q C 2.378 178.343 176.000 -0.058 0.000 0.964 123 Q CA 0.536 56.301 55.803 -0.063 0.000 0.855 123 Q CB 0.030 28.713 28.738 -0.092 0.000 0.918 123 Q HN 0.312 nan 8.270 nan 0.000 0.444 124 L N 0.384 121.576 121.223 -0.052 0.000 2.027 124 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 124 L C 2.755 179.623 176.870 -0.004 0.000 1.074 124 L CA 1.721 56.546 54.840 -0.025 0.000 0.745 124 L CB -0.756 41.304 42.059 0.002 0.000 0.898 124 L HN 0.423 nan 8.230 nan 0.000 0.433 125 T N -3.327 111.224 114.554 -0.004 0.000 2.849 125 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 125 T C 1.772 176.470 174.700 -0.003 0.000 1.066 125 T CA 1.321 63.422 62.100 0.001 0.000 1.130 125 T CB -0.500 68.368 68.868 -0.000 0.000 0.864 125 T HN 0.428 nan 8.240 nan 0.000 0.481 126 S N 0.209 115.902 115.700 -0.012 0.000 2.593 126 S HA 0.454 4.924 4.470 -0.000 0.000 0.217 126 S C 1.837 176.430 174.600 -0.012 0.000 0.966 126 S CA 0.281 58.474 58.200 -0.013 0.000 0.914 126 S CB -0.493 62.695 63.200 -0.020 0.000 0.776 126 S HN 1.296 nan 8.310 nan 0.000 0.523 127 G N -0.165 108.630 108.800 -0.008 0.000 2.157 127 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.239 127 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.239 127 G C 0.263 175.156 174.900 -0.012 0.000 0.982 127 G CA -0.312 44.786 45.100 -0.003 0.000 0.650 127 G HN 1.110 nan 8.290 nan 0.000 0.527 128 G N -0.889 107.892 108.800 -0.032 0.000 2.454 128 G HA2 0.867 4.827 3.960 -0.000 0.000 0.329 128 G HA3 0.867 4.827 3.960 -0.000 0.000 0.329 128 G C -0.354 174.487 174.900 -0.099 0.000 1.177 128 G CA -0.110 44.957 45.100 -0.055 0.000 0.951 128 G HN 1.665 nan 8.290 nan 0.000 0.485 129 A N 0.728 123.465 122.820 -0.138 0.000 2.679 129 A HA 0.670 4.990 4.320 -0.000 0.000 0.288 129 A C -0.338 177.070 177.584 -0.294 0.000 1.160 129 A CA -0.433 51.439 52.037 -0.276 0.000 0.763 129 A CB 0.965 19.787 19.000 -0.296 0.000 1.270 129 A HN 0.653 nan 8.150 nan 0.000 0.417 130 S N 1.037 116.566 115.700 -0.285 0.000 2.433 130 S HA 0.544 5.014 4.470 -0.000 0.000 0.310 130 S C -0.100 174.334 174.600 -0.277 0.000 1.097 130 S CA -0.449 57.599 58.200 -0.253 0.000 1.103 130 S CB 1.368 64.461 63.200 -0.179 0.000 0.992 130 S HN 0.607 nan 8.310 nan 0.000 0.469 131 V N 4.419 124.154 119.914 -0.298 0.000 2.370 131 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 131 V C -0.045 176.020 176.094 -0.048 0.000 1.029 131 V CA -0.618 61.578 62.300 -0.173 0.000 0.870 131 V CB 1.235 32.946 31.823 -0.187 0.000 0.984 131 V HN 0.631 nan 8.190 nan 0.000 0.451 132 V N 3.994 123.945 119.914 0.061 0.000 2.547 132 V HA 0.499 4.619 4.120 -0.000 0.000 0.299 132 V C -0.175 175.996 176.094 0.128 0.000 1.040 132 V CA -0.447 61.860 62.300 0.011 0.000 0.913 132 V CB 1.854 33.498 31.823 -0.299 0.000 0.992 132 V HN 1.008 nan 8.190 nan 0.000 0.449 133 c N 5.868 124.488 118.600 0.033 0.000 2.446 133 c HA 0.726 5.296 4.570 -0.000 0.000 0.329 133 c C -1.027 172.993 174.090 -0.116 0.000 1.166 133 c CA -0.685 55.623 56.329 -0.034 0.000 1.341 133 c CB 0.031 42.456 42.510 -0.142 0.000 1.970 133 c HN 0.667 nan 8.230 nan 0.000 0.452 134 F N 5.735 125.794 119.950 0.183 0.000 2.436 134 F HA 0.686 5.213 4.527 -0.000 0.000 0.340 134 F C -0.065 175.781 175.800 0.076 0.000 1.113 134 F CA -1.008 57.069 58.000 0.129 0.000 1.022 134 F CB 1.411 40.517 39.000 0.177 0.000 1.128 134 F HN 0.261 nan 8.300 nan 0.000 0.466 135 L N 4.932 126.321 121.223 0.276 0.000 2.337 135 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 135 L C -0.512 176.570 176.870 0.353 0.000 1.018 135 L CA -0.377 54.570 54.840 0.179 0.000 0.876 135 L CB 0.291 42.340 42.059 -0.016 0.000 1.236 135 L HN 0.431 nan 8.230 nan 0.000 0.436 136 N N 1.948 120.817 118.700 0.283 0.000 2.466 136 N HA 0.321 5.061 4.740 -0.000 0.000 0.294 136 N C -0.180 175.461 175.510 0.218 0.000 1.129 136 N CA -0.766 52.421 53.050 0.229 0.000 0.931 136 N CB 1.056 39.603 38.487 0.101 0.000 1.193 136 N HN 0.367 nan 8.380 nan 0.000 0.500 137 N N -0.251 118.502 118.700 0.089 0.000 2.667 137 N HA -0.219 4.521 4.740 -0.000 0.000 0.263 137 N C -1.216 174.354 175.510 0.099 0.000 1.038 137 N CA 0.683 53.748 53.050 0.024 0.000 0.749 137 N CB -1.533 36.973 38.487 0.030 0.000 0.892 137 N HN 0.471 nan 8.380 nan 0.000 0.546 138 F N -1.953 118.050 119.950 0.088 0.000 2.594 138 F HA 0.873 5.400 4.527 -0.000 0.000 0.335 138 F C -0.305 175.645 175.800 0.250 0.000 1.058 138 F CA -1.514 56.496 58.000 0.016 0.000 0.981 138 F CB 1.371 40.202 39.000 -0.282 0.000 1.289 138 F HN 0.027 nan 8.300 nan 0.000 0.490 139 Y N 1.513 122.018 120.300 0.342 0.000 2.465 139 Y HA 0.445 4.995 4.550 -0.000 0.000 0.323 139 Y C -3.013 173.210 175.900 0.539 0.000 1.191 139 Y CA -2.205 56.143 58.100 0.413 0.000 1.082 139 Y CB 2.134 40.737 38.460 0.239 0.000 1.334 139 Y HN 0.541 nan 8.280 nan 0.000 0.449 140 P HA 0.081 nan 4.420 nan 0.000 0.275 140 P C -0.141 177.105 177.300 -0.091 0.000 1.270 140 P CA 0.010 62.685 63.100 -0.708 0.000 0.791 140 P CB 0.996 32.372 31.700 -0.540 0.000 1.089 141 K N -0.485 119.616 120.400 -0.499 0.000 2.147 141 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 141 K C 0.079 176.712 176.600 0.055 0.000 1.049 141 K CA 1.085 57.057 56.287 -0.524 0.000 0.936 141 K CB -0.678 31.085 32.500 -1.229 0.000 0.722 141 K HN 0.322 nan 8.250 nan 0.000 0.446 142 D N 1.699 122.075 120.400 -0.040 0.000 2.450 142 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 142 D C -0.173 176.226 176.300 0.166 0.000 1.162 142 D CA 0.630 54.638 54.000 0.013 0.000 0.879 142 D CB 1.023 41.773 40.800 -0.083 0.000 1.163 142 D HN 0.262 nan 8.370 nan 0.000 0.472 143 I N 1.517 122.214 120.570 0.212 0.000 2.947 143 I HA 0.192 4.362 4.170 -0.000 0.000 0.301 143 I C -1.737 174.455 176.117 0.125 0.000 1.453 143 I CA -0.746 60.625 61.300 0.117 0.000 0.984 143 I CB 2.287 40.190 38.000 -0.163 0.000 1.333 143 I HN 0.165 nan 8.210 nan 0.000 0.475 144 N N 4.040 122.753 118.700 0.022 0.000 2.225 144 N HA 0.626 5.366 4.740 -0.000 0.000 0.298 144 N C -1.622 173.855 175.510 -0.056 0.000 1.076 144 N CA -0.362 52.700 53.050 0.020 0.000 0.792 144 N CB 2.914 41.412 38.487 0.018 0.000 1.498 144 N HN 0.214 nan 8.380 nan 0.000 0.474 145 V N 1.260 121.138 119.914 -0.061 0.000 2.656 145 V HA 0.460 4.580 4.120 -0.000 0.000 0.307 145 V C -0.156 175.875 176.094 -0.106 0.000 1.051 145 V CA -0.726 61.487 62.300 -0.145 0.000 0.893 145 V CB 2.405 34.109 31.823 -0.198 0.000 0.999 145 V HN 0.520 nan 8.190 nan 0.000 0.426 146 K N 3.062 123.359 120.400 -0.171 0.000 2.397 146 K HA 0.459 4.779 4.320 -0.000 0.000 0.253 146 K C -1.934 174.579 176.600 -0.145 0.000 0.932 146 K CA -0.565 55.677 56.287 -0.075 0.000 0.795 146 K CB 1.669 34.142 32.500 -0.044 0.000 1.159 146 K HN 0.640 nan 8.250 nan 0.000 0.424 147 W N 3.449 124.744 121.300 -0.007 0.000 2.433 147 W HA 0.390 5.050 4.660 -0.000 0.000 0.315 147 W C -0.171 176.337 176.519 -0.019 0.000 1.087 147 W CA -0.528 56.818 57.345 0.002 0.000 1.205 147 W CB 1.421 30.893 29.460 0.022 0.000 1.288 147 W HN 0.228 nan 8.180 nan 0.000 0.504 148 K N 4.518 125.045 120.400 0.212 0.000 2.463 148 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 148 K C -0.944 175.654 176.600 -0.003 0.000 0.942 148 K CA -0.722 55.604 56.287 0.064 0.000 0.814 148 K CB 1.769 34.264 32.500 -0.009 0.000 1.122 148 K HN 0.360 nan 8.250 nan 0.000 0.425 149 I N 3.333 123.834 120.570 -0.115 0.000 2.328 149 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 149 I C -0.310 175.586 176.117 -0.369 0.000 1.012 149 I CA -0.280 60.808 61.300 -0.353 0.000 1.195 149 I CB 1.039 38.787 38.000 -0.419 0.000 1.350 149 I HN 0.691 nan 8.210 nan 0.000 0.464 150 D N 5.489 125.678 120.400 -0.352 0.000 2.772 150 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 150 D C 1.128 177.337 176.300 -0.152 0.000 1.143 150 D CA 1.470 55.333 54.000 -0.229 0.000 0.700 150 D CB -0.831 39.859 40.800 -0.184 0.000 1.076 150 D HN 1.138 nan 8.370 nan 0.000 0.430 151 G N -1.346 107.374 108.800 -0.134 0.000 2.179 151 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 151 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 151 G C 0.336 175.191 174.900 -0.075 0.000 0.977 151 G CA 0.530 45.577 45.100 -0.088 0.000 0.641 151 G HN 0.552 nan 8.290 nan 0.000 0.533 152 S N 0.363 116.005 115.700 -0.096 0.000 2.451 152 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 152 S C 0.023 174.593 174.600 -0.049 0.000 1.116 152 S CA -0.497 57.658 58.200 -0.074 0.000 1.093 152 S CB 2.010 65.154 63.200 -0.093 0.000 1.017 152 S HN 0.492 nan 8.310 nan 0.000 0.482 153 E N 1.936 122.126 120.200 -0.018 0.000 2.417 153 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 153 E C -0.073 176.542 176.600 0.026 0.000 1.000 153 E CA -0.191 56.220 56.400 0.018 0.000 0.919 153 E CB 0.466 30.178 29.700 0.020 0.000 0.955 153 E HN 0.333 nan 8.360 nan 0.000 0.455 154 R N 3.256 123.799 120.500 0.073 0.000 2.338 154 R HA 0.146 4.486 4.340 -0.000 0.000 0.317 154 R C -0.390 175.961 176.300 0.085 0.000 0.968 154 R CA 0.003 56.139 56.100 0.059 0.000 0.849 154 R CB 0.946 31.283 30.300 0.060 0.000 1.128 154 R HN 0.600 nan 8.270 nan 0.000 0.448 155 Q N 2.653 122.483 119.800 0.049 0.000 2.110 155 Q HA 0.337 4.677 4.340 -0.000 0.000 0.232 155 Q C -0.797 175.221 176.000 0.031 0.000 0.810 155 Q CA -0.318 55.518 55.803 0.055 0.000 1.083 155 Q CB 0.850 29.617 28.738 0.049 0.000 1.193 155 Q HN 0.519 nan 8.270 nan 0.000 0.471 156 N N -0.044 118.660 118.700 0.007 0.000 2.296 156 N HA 0.345 5.085 4.740 -0.000 0.000 0.294 156 N C 0.180 175.666 175.510 -0.039 0.000 1.033 156 N CA 0.118 53.164 53.050 -0.007 0.000 0.839 156 N CB 1.957 40.443 38.487 -0.002 0.000 1.395 156 N HN 0.260 nan 8.380 nan 0.000 0.479 157 G N 0.157 108.934 108.800 -0.039 0.000 2.137 157 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 157 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 157 G C -0.446 174.387 174.900 -0.112 0.000 1.002 157 G CA -0.076 44.983 45.100 -0.069 0.000 0.702 157 G HN 0.426 nan 8.290 nan 0.000 0.515 158 V N 1.170 121.039 119.914 -0.075 0.000 2.398 158 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 158 V C 0.470 176.566 176.094 0.002 0.000 1.026 158 V CA -0.569 61.691 62.300 -0.067 0.000 0.868 158 V CB 1.699 33.534 31.823 0.021 0.000 0.982 158 V HN 0.304 nan 8.190 nan 0.000 0.443 159 L N 5.505 126.730 121.223 0.002 0.000 2.376 159 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 159 L C -0.511 176.374 176.870 0.026 0.000 0.987 159 L CA -0.513 54.340 54.840 0.023 0.000 0.828 159 L CB 1.931 43.995 42.059 0.008 0.000 1.249 159 L HN 0.569 nan 8.230 nan 0.000 0.409 160 N N 1.451 120.157 118.700 0.011 0.000 2.430 160 N HA 0.512 5.252 4.740 -0.000 0.000 0.298 160 N C -0.936 174.533 175.510 -0.069 0.000 1.130 160 N CA -0.423 52.568 53.050 -0.099 0.000 0.894 160 N CB 2.311 40.634 38.487 -0.273 0.000 1.209 160 N HN 0.413 nan 8.380 nan 0.000 0.503 161 S N 0.598 116.219 115.700 -0.132 0.000 2.575 161 S HA 0.476 4.946 4.470 -0.000 0.000 0.278 161 S C -1.684 172.919 174.600 0.005 0.000 1.139 161 S CA -0.749 57.471 58.200 0.034 0.000 0.954 161 S CB 0.656 63.902 63.200 0.077 0.000 1.054 161 S HN 0.399 nan 8.310 nan 0.000 0.483 162 W N 3.898 125.280 121.300 0.137 0.000 2.520 162 W HA 0.349 5.009 4.660 -0.000 0.000 0.323 162 W C 0.692 177.295 176.519 0.140 0.000 1.062 162 W CA -0.562 56.880 57.345 0.162 0.000 1.215 162 W CB 1.814 31.364 29.460 0.150 0.000 1.340 162 W HN 0.795 nan 8.180 nan 0.000 0.516 163 T N -0.596 114.168 114.554 0.351 0.000 2.847 163 T HA 0.230 4.580 4.350 -0.000 0.000 0.279 163 T C 0.062 174.912 174.700 0.251 0.000 0.984 163 T CA -0.613 61.617 62.100 0.217 0.000 0.988 163 T CB 1.506 70.441 68.868 0.112 0.000 1.040 163 T HN 0.155 nan 8.240 nan 0.000 0.528 164 D N 0.250 120.732 120.400 0.137 0.000 2.433 164 D HA 0.194 4.834 4.640 -0.000 0.000 0.255 164 D C 0.437 176.694 176.300 -0.072 0.000 1.226 164 D CA -0.439 53.621 54.000 0.101 0.000 1.015 164 D CB 0.310 41.142 40.800 0.054 0.000 1.091 164 D HN 0.558 nan 8.370 nan 0.000 0.527 165 Q N 0.487 120.149 119.800 -0.230 0.000 2.300 165 Q HA 0.041 4.381 4.340 -0.000 0.000 0.280 165 Q C -0.499 175.360 176.000 -0.235 0.000 1.033 165 Q CA 0.228 55.755 55.803 -0.461 0.000 0.903 165 Q CB 0.400 28.904 28.738 -0.391 0.000 1.195 165 Q HN 0.299 nan 8.270 nan 0.000 0.386 166 D N 0.657 120.916 120.400 -0.234 0.000 2.493 166 D HA -0.065 4.575 4.640 -0.000 0.000 0.240 166 D C 0.866 177.101 176.300 -0.107 0.000 1.142 166 D CA 0.353 54.270 54.000 -0.137 0.000 0.872 166 D CB 0.802 41.527 40.800 -0.125 0.000 1.173 166 D HN 0.513 nan 8.370 nan 0.000 0.467 167 S N 2.612 118.269 115.700 -0.072 0.000 2.474 167 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 167 S C 1.582 176.153 174.600 -0.048 0.000 0.997 167 S CA 0.620 58.789 58.200 -0.052 0.000 0.949 167 S CB 0.029 63.208 63.200 -0.035 0.000 0.766 167 S HN 0.395 nan 8.310 nan 0.000 0.517 168 K N 2.086 122.453 120.400 -0.055 0.000 2.108 168 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 168 K C 1.113 177.679 176.600 -0.057 0.000 1.036 168 K CA 1.422 57.680 56.287 -0.048 0.000 0.965 168 K CB -0.068 32.407 32.500 -0.042 0.000 0.804 168 K HN 0.534 nan 8.250 nan 0.000 0.454 169 D N -1.612 118.745 120.400 -0.071 0.000 2.431 169 D HA 0.149 4.789 4.640 -0.000 0.000 0.213 169 D C -0.470 175.762 176.300 -0.114 0.000 1.130 169 D CA 0.056 54.008 54.000 -0.079 0.000 0.834 169 D CB 0.385 41.148 40.800 -0.062 0.000 0.985 169 D HN 0.009 nan 8.370 nan 0.000 0.504 170 S N -0.831 114.789 115.700 -0.133 0.000 3.358 170 S HA -0.205 4.265 4.470 -0.000 0.000 0.309 170 S C 0.709 175.176 174.600 -0.222 0.000 1.247 170 S CA 1.171 59.263 58.200 -0.181 0.000 0.961 170 S CB -2.599 60.503 63.200 -0.164 0.000 1.074 170 S HN 0.851 nan 8.310 nan 0.000 0.625 171 T N -1.375 113.065 114.554 -0.189 0.000 2.849 171 T HA 0.706 5.056 4.350 -0.000 0.000 0.276 171 T C -0.128 174.343 174.700 -0.381 0.000 0.971 171 T CA -0.525 61.491 62.100 -0.139 0.000 0.949 171 T CB 0.768 69.595 68.868 -0.068 0.000 1.093 171 T HN 0.181 nan 8.240 nan 0.000 0.545 172 Y N -0.909 119.179 120.300 -0.353 0.000 2.587 172 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 172 Y C 0.494 175.961 175.900 -0.721 0.000 1.065 172 Y CA -0.830 56.979 58.100 -0.485 0.000 1.126 172 Y CB 2.549 40.677 38.460 -0.553 0.000 1.279 172 Y HN 0.764 nan 8.280 nan 0.000 0.489 173 S N 2.026 117.667 115.700 -0.098 0.000 2.564 173 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 173 S C -1.401 173.377 174.600 0.297 0.000 1.124 173 S CA -0.875 57.398 58.200 0.120 0.000 0.869 173 S CB 1.902 65.139 63.200 0.061 0.000 1.105 173 S HN 0.626 nan 8.310 nan 0.000 0.472 174 M N 2.105 121.911 119.600 0.342 0.000 2.446 174 M HA 0.531 5.011 4.480 -0.000 0.000 0.294 174 M C -1.296 175.055 176.300 0.085 0.000 1.158 174 M CA -0.349 54.971 55.300 0.033 0.000 0.899 174 M CB 2.110 34.538 32.600 -0.286 0.000 1.687 174 M HN 0.645 nan 8.290 nan 0.000 0.455 175 S N 1.764 117.485 115.700 0.035 0.000 2.475 175 S HA 0.656 5.126 4.470 -0.000 0.000 0.298 175 S C -1.152 173.455 174.600 0.012 0.000 1.119 175 S CA -0.391 57.900 58.200 0.152 0.000 1.085 175 S CB 1.503 64.842 63.200 0.232 0.000 1.028 175 S HN 0.678 nan 8.310 nan 0.000 0.489 176 S N 2.991 118.727 115.700 0.059 0.000 2.707 176 S HA 0.602 5.072 4.470 -0.000 0.000 0.303 176 S C -1.148 173.618 174.600 0.275 0.000 1.132 176 S CA -0.463 57.838 58.200 0.168 0.000 1.046 176 S CB 0.979 64.311 63.200 0.220 0.000 1.004 176 S HN 0.737 nan 8.310 nan 0.000 0.483 177 T N 5.237 119.867 114.554 0.127 0.000 2.791 177 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 177 T C -0.866 173.701 174.700 -0.222 0.000 0.999 177 T CA -0.404 61.681 62.100 -0.026 0.000 0.952 177 T CB 0.973 69.807 68.868 -0.057 0.000 0.938 177 T HN 0.508 nan 8.240 nan 0.000 0.444 178 L N 4.388 125.287 121.223 -0.541 0.000 2.255 178 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 178 L C -0.135 176.489 176.870 -0.411 0.000 1.046 178 L CA 0.176 54.587 54.840 -0.716 0.000 0.816 178 L CB 0.661 41.899 42.059 -1.367 0.000 1.197 178 L HN 0.539 nan 8.230 nan 0.000 0.427 179 T N 6.340 120.735 114.554 -0.265 0.000 2.749 179 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 179 T C -0.450 174.171 174.700 -0.132 0.000 0.970 179 T CA -0.237 61.755 62.100 -0.180 0.000 0.980 179 T CB 0.772 69.566 68.868 -0.123 0.000 0.924 179 T HN 0.284 nan 8.240 nan 0.000 0.456 180 L N 2.625 123.779 121.223 -0.114 0.000 2.257 180 L HA 0.667 5.007 4.340 -0.000 0.000 0.257 180 L C 0.803 177.662 176.870 -0.018 0.000 1.033 180 L CA -0.793 54.026 54.840 -0.035 0.000 0.835 180 L CB 1.828 43.907 42.059 0.032 0.000 1.398 180 L HN 0.725 nan 8.230 nan 0.000 0.429 181 T N -3.120 111.452 114.554 0.029 0.000 2.918 181 T HA 0.289 4.639 4.350 -0.000 0.000 0.283 181 T C 0.964 175.709 174.700 0.076 0.000 1.001 181 T CA -0.540 61.578 62.100 0.031 0.000 1.041 181 T CB 1.028 69.915 68.868 0.032 0.000 1.028 181 T HN 0.581 nan 8.240 nan 0.000 0.511 182 K N 0.587 121.024 120.400 0.062 0.000 2.074 182 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 182 K C 1.442 178.126 176.600 0.140 0.000 1.048 182 K CA 2.076 58.430 56.287 0.113 0.000 0.926 182 K CB -0.247 32.295 32.500 0.071 0.000 0.713 182 K HN 0.658 nan 8.250 nan 0.000 0.444 183 D N 0.272 120.722 120.400 0.082 0.000 2.084 183 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 183 D C 1.823 178.161 176.300 0.063 0.000 0.990 183 D CA 1.101 55.135 54.000 0.055 0.000 0.826 183 D CB -0.200 40.618 40.800 0.029 0.000 0.971 183 D HN 0.414 nan 8.370 nan 0.000 0.453 184 E N -0.221 120.032 120.200 0.089 0.000 2.085 184 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 184 E C 2.143 178.868 176.600 0.208 0.000 0.994 184 E CA 0.782 57.254 56.400 0.120 0.000 0.801 184 E CB -0.199 29.575 29.700 0.123 0.000 0.743 184 E HN 0.277 nan 8.360 nan 0.000 0.453 185 Y N 1.449 121.812 120.300 0.106 0.000 2.274 185 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 185 Y C 1.492 177.520 175.900 0.212 0.000 1.145 185 Y CA 1.861 60.057 58.100 0.160 0.000 1.203 185 Y CB 0.056 38.530 38.460 0.023 0.000 0.984 185 Y HN 0.086 nan 8.280 nan 0.000 0.533 186 E N -0.554 119.620 120.200 -0.044 0.000 2.442 186 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 186 E C 1.765 178.276 176.600 -0.149 0.000 1.030 186 E CA -0.055 56.253 56.400 -0.154 0.000 0.869 186 E CB 0.044 29.715 29.700 -0.049 0.000 0.857 186 E HN 0.423 nan 8.360 nan 0.000 0.505 187 R N 0.534 120.928 120.500 -0.177 0.000 2.323 187 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 187 R C 0.205 176.097 176.300 -0.680 0.000 0.988 187 R CA 0.575 56.448 56.100 -0.378 0.000 1.041 187 R CB 0.115 30.163 30.300 -0.421 0.000 0.926 187 R HN 0.173 nan 8.270 nan 0.000 0.476 188 H N -2.299 116.713 119.070 -0.097 0.000 2.977 188 H HA 0.172 4.728 4.556 -0.000 0.000 0.350 188 H C -0.155 175.037 175.328 -0.227 0.000 1.238 188 H CA -0.729 55.210 56.048 -0.181 0.000 1.124 188 H CB 1.610 31.219 29.762 -0.255 0.000 1.866 188 H HN -0.096 nan 8.280 nan 0.000 0.550 189 N N -0.567 118.040 118.700 -0.155 0.000 2.430 189 N HA -0.041 4.699 4.740 -0.000 0.000 0.235 189 N C -0.212 175.136 175.510 -0.269 0.000 1.108 189 N CA 0.176 53.134 53.050 -0.153 0.000 0.834 189 N CB 0.854 39.289 38.487 -0.086 0.000 1.430 189 N HN 0.268 nan 8.380 nan 0.000 0.463 190 S N 0.304 115.767 115.700 -0.395 0.000 2.430 190 S HA 0.305 4.775 4.470 -0.000 0.000 0.289 190 S C -1.513 172.682 174.600 -0.675 0.000 1.143 190 S CA -0.391 57.567 58.200 -0.404 0.000 1.067 190 S CB -0.010 63.038 63.200 -0.253 0.000 0.964 190 S HN 0.202 nan 8.310 nan 0.000 0.485 191 Y N 3.036 123.095 120.300 -0.401 0.000 2.326 191 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 191 Y C 0.536 176.305 175.900 -0.218 0.000 0.962 191 Y CA -0.597 57.297 58.100 -0.343 0.000 1.167 191 Y CB 2.046 40.118 38.460 -0.645 0.000 1.148 191 Y HN 0.481 nan 8.280 nan 0.000 0.463 192 T N 2.634 117.238 114.554 0.084 0.000 2.861 192 T HA 0.360 4.710 4.350 -0.000 0.000 0.287 192 T C -1.238 173.418 174.700 -0.074 0.000 1.003 192 T CA -0.564 61.544 62.100 0.013 0.000 0.977 192 T CB 1.314 70.154 68.868 -0.047 0.000 0.996 192 T HN 0.689 nan 8.240 nan 0.000 0.448 193 c N 3.595 122.044 118.600 -0.252 0.000 2.298 193 c HA 0.595 5.165 4.570 -0.000 0.000 0.323 193 c C -0.413 173.464 174.090 -0.355 0.000 1.284 193 c CA -0.429 55.544 56.329 -0.593 0.000 1.577 193 c CB -0.488 41.606 42.510 -0.694 0.000 2.249 193 c HN 0.923 nan 8.230 nan 0.000 0.497 194 E N 3.778 123.771 120.200 -0.346 0.000 2.191 194 E HA 0.587 4.937 4.350 -0.000 0.000 0.263 194 E C -0.728 175.752 176.600 -0.201 0.000 0.881 194 E CA -0.240 56.034 56.400 -0.209 0.000 0.757 194 E CB 1.906 31.521 29.700 -0.141 0.000 1.147 194 E HN 0.828 nan 8.360 nan 0.000 0.414 195 A N 2.762 125.486 122.820 -0.160 0.000 2.304 195 A HA 0.570 4.890 4.320 -0.000 0.000 0.323 195 A C -0.359 177.171 177.584 -0.090 0.000 1.195 195 A CA -0.493 51.456 52.037 -0.147 0.000 0.826 195 A CB 1.172 20.071 19.000 -0.167 0.000 1.184 195 A HN 0.463 nan 8.150 nan 0.000 0.496 196 T N 3.137 117.650 114.554 -0.069 0.000 2.815 196 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 196 T C -0.767 173.944 174.700 0.018 0.000 1.000 196 T CA -0.140 61.946 62.100 -0.025 0.000 0.958 196 T CB 0.287 69.138 68.868 -0.028 0.000 0.944 196 T HN 0.718 nan 8.240 nan 0.000 0.442 197 H N 2.228 121.249 119.070 -0.082 0.000 2.821 197 H HA 0.269 4.825 4.556 -0.000 0.000 0.373 197 H C 0.842 176.157 175.328 -0.021 0.000 1.165 197 H CA -0.806 55.200 56.048 -0.071 0.000 1.154 197 H CB 1.872 31.574 29.762 -0.100 0.000 1.765 197 H HN 0.629 nan 8.280 nan 0.000 0.549 198 K N 0.497 120.607 120.400 -0.483 0.000 2.360 198 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 198 K C 1.040 177.590 176.600 -0.084 0.000 1.046 198 K CA 1.989 58.122 56.287 -0.256 0.000 0.940 198 K CB -0.212 32.115 32.500 -0.288 0.000 0.748 198 K HN 0.465 nan 8.250 nan 0.000 0.465 199 T N -2.335 112.254 114.554 0.059 0.000 3.163 199 T HA 0.034 4.384 4.350 -0.000 0.000 0.260 199 T C 0.428 175.191 174.700 0.105 0.000 1.156 199 T CA 0.058 62.258 62.100 0.168 0.000 1.072 199 T CB -0.002 69.063 68.868 0.328 0.000 0.937 199 T HN 0.205 nan 8.240 nan 0.000 0.528 200 S N -0.117 115.622 115.700 0.066 0.000 2.578 200 S HA 0.385 4.855 4.470 -0.000 0.000 0.285 200 S C 0.800 175.411 174.600 0.018 0.000 1.126 200 S CA -0.080 58.145 58.200 0.041 0.000 0.878 200 S CB 1.134 64.363 63.200 0.047 0.000 1.091 200 S HN 0.351 nan 8.310 nan 0.000 0.450 201 T N 0.541 115.101 114.554 0.010 0.000 3.023 201 T HA 0.186 4.536 4.350 -0.000 0.000 0.266 201 T C 0.670 175.370 174.700 -0.001 0.000 1.093 201 T CA 0.403 62.503 62.100 0.000 0.000 1.129 201 T CB -0.179 68.689 68.868 -0.001 0.000 0.899 201 T HN 0.391 nan 8.240 nan 0.000 0.491 202 S N 3.525 119.227 115.700 0.003 0.000 2.452 202 S HA 0.462 4.932 4.470 -0.000 0.000 0.284 202 S C -2.450 172.147 174.600 -0.006 0.000 1.171 202 S CA -1.049 57.149 58.200 -0.003 0.000 1.064 202 S CB 0.973 64.173 63.200 -0.000 0.000 0.967 202 S HN 0.281 nan 8.310 nan 0.000 0.484 203 P HA 0.215 nan 4.420 nan 0.000 0.271 203 P C -0.660 176.621 177.300 -0.032 0.000 1.218 203 P CA -0.250 62.833 63.100 -0.028 0.000 0.780 203 P CB 0.391 32.067 31.700 -0.039 0.000 0.901 204 I N 2.225 122.770 120.570 -0.042 0.000 2.312 204 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 204 I C -0.167 175.911 176.117 -0.065 0.000 1.031 204 I CA -0.551 60.723 61.300 -0.043 0.000 1.293 204 I CB 0.856 38.832 38.000 -0.040 0.000 1.403 204 I HN -0.028 nan 8.210 nan 0.000 0.484 205 V N 7.258 127.138 119.914 -0.055 0.000 2.513 205 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 205 V C 0.000 176.061 176.094 -0.056 0.000 1.035 205 V CA -0.745 61.514 62.300 -0.067 0.000 0.889 205 V CB 1.836 33.626 31.823 -0.054 0.000 0.988 205 V HN 0.567 nan 8.190 nan 0.000 0.440 206 K N 2.698 123.057 120.400 -0.068 0.000 2.501 206 K HA 0.795 5.115 4.320 -0.000 0.000 0.252 206 K C -0.803 175.794 176.600 -0.004 0.000 0.934 206 K CA -0.396 55.868 56.287 -0.037 0.000 0.797 206 K CB 2.427 34.895 32.500 -0.054 0.000 1.270 206 K HN 0.977 nan 8.250 nan 0.000 0.431 207 S N 0.662 116.396 115.700 0.056 0.000 2.661 207 S HA 0.825 5.295 4.470 -0.000 0.000 0.268 207 S C -1.092 173.642 174.600 0.224 0.000 1.162 207 S CA -0.929 57.334 58.200 0.104 0.000 0.817 207 S CB 1.394 64.588 63.200 -0.009 0.000 1.141 207 S HN 0.556 nan 8.310 nan 0.000 0.477 208 F N -1.272 118.738 119.950 0.100 0.000 2.831 208 F HA 0.792 5.319 4.527 -0.000 0.000 0.318 208 F C -1.768 174.122 175.800 0.151 0.000 1.174 208 F CA -1.002 57.058 58.000 0.100 0.000 0.918 208 F CB 0.722 39.780 39.000 0.097 0.000 1.364 208 F HN 0.604 nan 8.300 nan 0.000 0.475 209 N N 0.643 119.505 118.700 0.270 0.000 2.225 209 N HA 0.399 5.139 4.740 -0.000 0.000 0.298 209 N C 0.200 175.926 175.510 0.360 0.000 1.076 209 N CA -0.769 52.372 53.050 0.152 0.000 0.792 209 N CB 2.744 41.278 38.487 0.079 0.000 1.498 209 N HN 0.679 nan 8.380 nan 0.000 0.474 210 R N 0.537 121.206 120.500 0.280 0.000 2.112 210 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 210 R C 0.386 176.808 176.300 0.203 0.000 1.137 210 R CA 1.961 58.223 56.100 0.270 0.000 0.944 210 R CB -0.319 30.003 30.300 0.038 0.000 0.857 210 R HN 0.690 nan 8.270 nan 0.000 0.435 211 N N 0.000 118.776 118.700 0.127 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 53.106 53.050 0.094 0.000 0.885 211 N CB 0.000 38.520 38.487 0.054 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667