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 1vs6_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.521 177.584 -0.104 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 K N 1.210 121.552 120.400 -0.096 0.000 2.440 2 K HA 0.191 4.511 4.320 0.000 0.000 0.275 2 K C 0.860 177.213 176.600 -0.412 0.000 1.082 2 K CA 1.047 57.212 56.287 -0.203 0.000 1.135 2 K CB 0.403 32.854 32.500 -0.081 0.000 0.864 2 K HN 1.142 nan 8.250 nan 0.000 0.479 3 L N 0.940 121.556 121.223 -1.011 0.000 3.570 3 L HA -0.419 3.921 4.340 0.000 0.000 0.382 3 L C 1.865 178.191 176.870 -0.906 0.000 0.698 3 L CA 1.750 55.807 54.840 -1.303 0.000 2.990 3 L CB -0.876 40.873 42.059 -0.518 0.000 0.731 3 L HN 0.884 nan 8.230 nan 0.000 0.725 4 H N 0.306 118.772 119.070 -1.007 0.000 2.422 4 H HA -0.163 4.393 4.556 0.000 0.000 0.298 4 H C 1.509 176.477 175.328 -0.601 0.000 1.098 4 H CA 2.615 57.852 56.048 -1.352 0.000 1.315 4 H CB -0.087 29.003 29.762 -1.120 0.000 1.382 4 H HN 0.614 nan 8.280 nan 0.000 0.523 5 D N -1.099 119.049 120.400 -0.420 0.000 2.194 5 D HA -0.098 4.542 4.640 0.000 0.000 0.204 5 D C 1.838 178.156 176.300 0.031 0.000 0.964 5 D CA 0.854 54.736 54.000 -0.196 0.000 0.846 5 D CB -0.225 40.549 40.800 -0.044 0.000 0.962 5 D HN 0.552 nan 8.370 nan 0.000 0.490 6 Y N -0.590 119.625 120.300 -0.140 0.000 2.151 6 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 6 Y C 2.138 178.026 175.900 -0.020 0.000 1.166 6 Y CA 0.616 58.690 58.100 -0.044 0.000 1.163 6 Y CB -0.350 38.115 38.460 0.009 0.000 0.974 6 Y HN 0.088 nan 8.280 nan 0.000 0.511 7 Y N 1.536 121.790 120.300 -0.077 0.000 2.009 7 Y HA -0.341 4.209 4.550 0.000 0.000 0.260 7 Y C 2.466 178.335 175.900 -0.051 0.000 1.118 7 Y CA 1.836 59.884 58.100 -0.087 0.000 1.087 7 Y CB -0.393 37.900 38.460 -0.279 0.000 0.970 7 Y HN -0.183 nan 8.280 nan 0.000 0.481 8 K N 0.286 120.659 120.400 -0.044 0.000 2.032 8 K HA -0.133 4.187 4.320 0.000 0.000 0.209 8 K C -0.067 176.478 176.600 -0.092 0.000 1.048 8 K CA 1.581 57.794 56.287 -0.123 0.000 0.927 8 K CB -0.764 31.716 32.500 -0.033 0.000 0.712 8 K HN 0.504 nan 8.250 nan 0.000 0.441 9 D N 2.072 122.450 120.400 -0.037 0.000 2.441 9 D HA 0.091 4.731 4.640 0.000 0.000 0.221 9 D C -0.359 175.944 176.300 0.005 0.000 1.156 9 D CA 0.134 54.127 54.000 -0.012 0.000 0.896 9 D CB 0.826 41.630 40.800 0.008 0.000 1.028 9 D HN 0.119 nan 8.370 nan 0.000 0.509 10 E N -0.131 120.061 120.200 -0.012 0.000 3.293 10 E HA -0.131 4.219 4.350 0.000 0.000 0.316 10 E C 0.148 176.766 176.600 0.031 0.000 0.881 10 E CA -0.047 56.353 56.400 -0.000 0.000 1.096 10 E CB -1.057 28.633 29.700 -0.016 0.000 1.543 10 E HN 0.338 nan 8.360 nan 0.000 0.406 11 V N -2.022 117.894 119.914 0.004 0.000 3.474 11 V HA -0.022 4.098 4.120 0.000 0.000 0.195 11 V C 1.561 177.612 176.094 -0.072 0.000 1.431 11 V CA 0.535 62.856 62.300 0.035 0.000 1.268 11 V CB 0.597 32.510 31.823 0.150 0.000 1.195 11 V HN 0.106 nan 8.190 nan 0.000 0.542 12 V N 0.419 120.184 119.914 -0.250 0.000 2.407 12 V HA -0.090 4.030 4.120 0.000 0.000 0.248 12 V C 1.121 177.154 176.094 -0.102 0.000 1.055 12 V CA 1.477 63.593 62.300 -0.306 0.000 1.049 12 V CB -0.427 31.134 31.823 -0.436 0.000 0.662 12 V HN 0.318 nan 8.190 nan 0.000 0.455 13 K N 1.115 121.476 120.400 -0.066 0.000 2.265 13 K HA 0.274 4.594 4.320 0.000 0.000 0.242 13 K C 0.533 177.137 176.600 0.007 0.000 1.137 13 K CA 0.037 56.316 56.287 -0.014 0.000 1.082 13 K CB 0.774 33.264 32.500 -0.017 0.000 1.731 13 K HN 0.620 nan 8.250 nan 0.000 0.392 14 K N -0.788 119.630 120.400 0.030 0.000 2.469 14 K HA 0.082 4.402 4.320 0.000 0.000 0.143 14 K C 0.645 177.284 176.600 0.065 0.000 2.062 14 K CA 0.050 56.358 56.287 0.034 0.000 1.292 14 K CB -0.522 31.994 32.500 0.026 0.000 2.267 14 K HN 0.136 nan 8.250 nan 0.000 0.535 15 L N 1.001 122.285 121.223 0.101 0.000 2.209 15 L HA 0.247 4.587 4.340 0.000 0.000 0.207 15 L C 2.326 179.376 176.870 0.301 0.000 1.094 15 L CA 0.602 55.559 54.840 0.195 0.000 0.790 15 L CB -0.283 41.911 42.059 0.226 0.000 0.932 15 L HN 0.217 nan 8.230 nan 0.000 0.447 16 M N -0.480 119.264 119.600 0.239 0.000 2.195 16 M HA -0.187 4.293 4.480 0.000 0.000 0.260 16 M C 1.907 178.319 176.300 0.187 0.000 1.066 16 M CA 1.807 57.274 55.300 0.278 0.000 1.089 16 M CB -0.801 31.881 32.600 0.136 0.000 1.377 16 M HN 0.256 nan 8.290 nan 0.000 0.411 17 T N -1.433 113.184 114.554 0.104 0.000 3.034 17 T HA 0.006 4.356 4.350 0.000 0.000 0.248 17 T C 0.461 175.171 174.700 0.016 0.000 1.040 17 T CA 0.044 62.169 62.100 0.042 0.000 1.107 17 T CB 0.189 69.071 68.868 0.024 0.000 0.932 17 T HN 0.163 nan 8.240 nan 0.000 0.474 18 E N 1.131 121.359 120.200 0.046 0.000 2.166 18 E HA 0.316 4.666 4.350 0.000 0.000 0.279 18 E C 0.222 176.862 176.600 0.067 0.000 1.095 18 E CA -0.417 56.007 56.400 0.039 0.000 0.888 18 E CB -0.324 29.407 29.700 0.052 0.000 1.041 18 E HN 0.241 nan 8.360 nan 0.000 0.414 19 F N 4.462 124.295 119.950 -0.195 0.000 2.483 19 F HA -0.387 4.140 4.527 0.000 0.000 0.654 19 F C 0.102 175.681 175.800 -0.367 0.000 0.494 19 F CA 1.476 59.292 58.000 -0.305 0.000 1.045 19 F CB -1.322 37.395 39.000 -0.471 0.000 1.846 19 F HN 0.746 nan 8.300 nan 0.000 0.262 20 N N 0.407 118.975 118.700 -0.221 0.000 2.522 20 N HA -0.209 4.531 4.740 0.000 0.000 0.281 20 N C -0.315 175.114 175.510 -0.135 0.000 1.267 20 N CA 1.258 54.214 53.050 -0.158 0.000 0.675 20 N CB -1.122 37.275 38.487 -0.150 0.000 0.890 20 N HN 0.640 nan 8.380 nan 0.000 0.542 21 Y N 1.649 122.059 120.300 0.183 0.000 2.979 21 Y HA 0.495 5.045 4.550 0.000 0.000 0.458 21 Y C 1.905 177.855 175.900 0.084 0.000 1.310 21 Y CA -0.205 57.998 58.100 0.171 0.000 1.777 21 Y CB 0.037 38.617 38.460 0.201 0.000 1.606 21 Y HN 0.500 nan 8.280 nan 0.000 0.769 22 N N -2.248 116.632 118.700 0.300 0.000 1.839 22 N HA 0.011 4.751 4.740 0.000 0.000 0.232 22 N C -1.239 174.334 175.510 0.105 0.000 1.425 22 N CA 0.218 53.361 53.050 0.154 0.000 0.743 22 N CB 0.537 39.089 38.487 0.108 0.000 1.044 22 N HN 0.289 nan 8.380 nan 0.000 0.519 23 S N 0.340 116.096 115.700 0.092 0.000 2.478 23 S HA 0.339 4.809 4.470 0.000 0.000 0.312 23 S C 1.347 175.938 174.600 -0.015 0.000 1.094 23 S CA -0.391 57.829 58.200 0.033 0.000 1.081 23 S CB 0.964 64.179 63.200 0.025 0.000 1.007 23 S HN 0.227 nan 8.310 nan 0.000 0.475 24 V N 4.361 124.272 119.914 -0.006 0.000 3.140 24 V HA -0.058 4.062 4.120 0.000 0.000 0.269 24 V C 1.663 177.739 176.094 -0.029 0.000 1.149 24 V CA 1.720 64.005 62.300 -0.025 0.000 1.162 24 V CB -0.964 30.856 31.823 -0.005 0.000 0.756 24 V HN 0.808 nan 8.190 nan 0.000 0.523 25 M N 0.181 119.766 119.600 -0.026 0.000 2.325 25 M HA 0.086 4.566 4.480 0.000 0.000 0.265 25 M C 2.212 178.470 176.300 -0.069 0.000 1.094 25 M CA 1.801 57.093 55.300 -0.013 0.000 1.161 25 M CB -0.505 32.096 32.600 0.002 0.000 1.358 25 M HN 0.443 nan 8.290 nan 0.000 0.446 26 Q N -0.015 119.704 119.800 -0.136 0.000 2.364 26 Q HA 0.003 4.343 4.340 0.000 0.000 0.207 26 Q C -0.380 175.285 176.000 -0.558 0.000 0.970 26 Q CA 0.202 55.849 55.803 -0.261 0.000 0.888 26 Q CB 0.117 28.729 28.738 -0.211 0.000 0.951 26 Q HN 0.250 nan 8.270 nan 0.000 0.469 27 V N 4.717 124.358 119.914 -0.455 0.000 2.557 27 V HA -0.004 4.116 4.120 0.000 0.000 0.301 27 V C -1.954 174.038 176.094 -0.170 0.000 1.026 27 V CA -0.791 61.257 62.300 -0.421 0.000 1.137 27 V CB 0.258 31.965 31.823 -0.193 0.000 0.917 27 V HN 0.368 nan 8.190 nan 0.000 0.484 28 P HA 0.008 nan 4.420 nan 0.000 0.260 28 P C -0.270 177.187 177.300 0.261 0.000 1.172 28 P CA 0.521 63.667 63.100 0.077 0.000 0.760 28 P CB 0.553 32.337 31.700 0.139 0.000 0.773 29 R N 1.876 122.492 120.500 0.193 0.000 2.797 29 R HA 0.629 4.969 4.340 0.000 0.000 0.251 29 R C -0.653 175.695 176.300 0.080 0.000 1.107 29 R CA -1.166 55.048 56.100 0.189 0.000 1.084 29 R CB 1.572 31.924 30.300 0.086 0.000 1.205 29 R HN 0.219 nan 8.270 nan 0.000 0.515 30 V N 1.841 121.731 119.914 -0.040 0.000 2.349 30 V HA 0.152 4.272 4.120 0.000 0.000 0.284 30 V C 0.415 176.326 176.094 -0.305 0.000 1.014 30 V CA -0.377 61.804 62.300 -0.199 0.000 0.826 30 V CB 1.093 32.678 31.823 -0.398 0.000 1.009 30 V HN 0.814 nan 8.190 nan 0.000 0.431 31 E N 3.625 123.689 120.200 -0.227 0.000 3.677 31 E HA 0.009 4.359 4.350 0.000 0.000 0.523 31 E C 0.897 177.313 176.600 -0.306 0.000 0.493 31 E CA 0.807 57.074 56.400 -0.221 0.000 3.274 31 E CB 0.316 29.927 29.700 -0.147 0.000 1.915 31 E HN 0.794 nan 8.360 nan 0.000 0.413 32 K N -0.698 119.554 120.400 -0.247 0.000 2.415 32 K HA 0.360 4.680 4.320 0.000 0.000 0.275 32 K C 1.342 177.796 176.600 -0.242 0.000 1.019 32 K CA -0.177 55.953 56.287 -0.261 0.000 1.173 32 K CB 0.517 32.901 32.500 -0.194 0.000 1.602 32 K HN 0.440 nan 8.250 nan 0.000 0.717 33 I N -4.351 116.102 120.570 -0.195 0.000 3.663 33 I HA 0.194 4.364 4.170 0.000 0.000 0.263 33 I C -0.836 175.204 176.117 -0.128 0.000 1.104 33 I CA -0.671 60.540 61.300 -0.148 0.000 1.426 33 I CB 0.559 38.491 38.000 -0.114 0.000 1.771 33 I HN 0.599 nan 8.210 nan 0.000 0.402 34 T N 2.968 117.436 114.554 -0.144 0.000 0.561 34 T HA -0.050 4.300 4.350 0.000 0.000 0.771 34 T C -0.095 174.532 174.700 -0.122 0.000 0.992 34 T CA 0.589 62.610 62.100 -0.131 0.000 4.065 34 T CB -0.475 68.329 68.868 -0.106 0.000 2.296 34 T HN 0.373 nan 8.240 nan 0.000 0.396 35 L N 2.707 123.848 121.223 -0.136 0.000 2.737 35 L HA 0.554 4.894 4.340 0.000 0.000 0.182 35 L C 1.439 178.264 176.870 -0.075 0.000 1.361 35 L CA 0.852 55.623 54.840 -0.114 0.000 0.955 35 L CB -0.408 41.548 42.059 -0.171 0.000 1.267 35 L HN 1.084 nan 8.230 nan 0.000 0.572 36 N N 0.670 119.327 118.700 -0.072 0.000 4.287 36 N HA -0.157 4.583 4.740 0.000 0.000 0.330 36 N C -1.108 174.391 175.510 -0.019 0.000 2.095 36 N CA 0.815 53.839 53.050 -0.043 0.000 2.979 36 N CB -0.183 38.281 38.487 -0.040 0.000 0.324 36 N HN 0.398 nan 8.380 nan 0.000 0.781 37 M N 1.157 120.753 119.600 -0.006 0.000 2.572 37 M HA 0.786 5.266 4.480 0.000 0.000 0.299 37 M C 0.585 176.895 176.300 0.017 0.000 1.205 37 M CA -0.304 55.003 55.300 0.011 0.000 0.876 37 M CB 2.169 34.780 32.600 0.019 0.000 1.728 37 M HN 0.553 nan 8.290 nan 0.000 0.458 38 G N 0.385 109.201 108.800 0.027 0.000 3.356 38 G HA2 0.502 4.462 3.960 0.000 0.000 0.178 38 G HA3 0.502 4.462 3.960 0.000 0.000 0.178 38 G C -0.066 174.867 174.900 0.054 0.000 1.130 38 G CA -0.493 44.630 45.100 0.039 0.000 0.800 38 G HN 0.860 nan 8.290 nan 0.000 0.669 39 V N 1.081 121.039 119.914 0.074 0.000 5.257 39 V HA -0.182 3.938 4.120 0.000 0.000 0.265 39 V C 1.389 177.544 176.094 0.101 0.000 0.646 39 V CA 0.347 62.707 62.300 0.101 0.000 0.650 39 V CB -2.315 29.546 31.823 0.063 0.000 0.424 39 V HN 1.166 nan 8.190 nan 0.000 0.862 40 G N 0.562 109.416 108.800 0.089 0.000 2.614 40 G HA2 0.355 4.315 3.960 0.000 0.000 0.239 40 G HA3 0.355 4.315 3.960 0.000 0.000 0.239 40 G C -0.035 174.882 174.900 0.028 0.000 1.240 40 G CA -0.508 44.619 45.100 0.046 0.000 0.842 40 G HN 0.760 nan 8.290 nan 0.000 0.584 41 E N 0.596 120.793 120.200 -0.005 0.000 2.351 41 E HA 0.295 4.645 4.350 0.000 0.000 0.266 41 E C 1.327 177.831 176.600 -0.159 0.000 1.031 41 E CA 0.155 56.533 56.400 -0.037 0.000 0.911 41 E CB 1.190 30.877 29.700 -0.022 0.000 0.986 41 E HN 0.490 nan 8.360 nan 0.000 0.446 42 A N 4.213 126.891 122.820 -0.237 0.000 1.948 42 A HA -0.220 4.100 4.320 0.000 0.000 0.220 42 A C 1.683 178.987 177.584 -0.467 0.000 1.177 42 A CA 1.590 53.325 52.037 -0.503 0.000 0.636 42 A CB -0.262 18.444 19.000 -0.491 0.000 0.815 42 A HN 0.707 nan 8.150 nan 0.000 0.449 43 I N -2.324 118.096 120.570 -0.250 0.000 3.366 43 I HA 0.094 4.264 4.170 0.000 0.000 0.267 43 I C 2.500 178.579 176.117 -0.064 0.000 1.149 43 I CA 0.660 61.859 61.300 -0.167 0.000 1.436 43 I CB -0.255 37.689 38.000 -0.094 0.000 1.379 43 I HN 0.205 nan 8.210 nan 0.000 0.460 44 A N 0.232 123.026 122.820 -0.044 0.000 2.272 44 A HA -0.209 4.111 4.320 0.000 0.000 0.213 44 A C 1.079 178.671 177.584 0.013 0.000 1.183 44 A CA 0.779 52.812 52.037 -0.007 0.000 0.719 44 A CB -0.862 18.134 19.000 -0.005 0.000 0.771 44 A HN 0.456 nan 8.150 nan 0.000 0.484 45 D N -0.429 119.982 120.400 0.017 0.000 2.380 45 D HA 0.165 4.805 4.640 0.000 0.000 0.270 45 D C 0.476 176.823 176.300 0.078 0.000 1.363 45 D CA 0.713 54.747 54.000 0.057 0.000 1.057 45 D CB 0.302 41.160 40.800 0.097 0.000 1.096 45 D HN 0.325 nan 8.370 nan 0.000 0.524 46 K N 2.946 123.372 120.400 0.044 0.000 1.741 46 K HA 0.039 4.359 4.320 0.000 0.000 0.304 46 K C 1.154 177.766 176.600 0.020 0.000 1.040 46 K CA -0.050 56.257 56.287 0.033 0.000 0.487 46 K CB -0.309 32.210 32.500 0.033 0.000 3.268 46 K HN -0.000 nan 8.250 nan 0.000 1.149 47 K N 0.842 121.252 120.400 0.015 0.000 2.057 47 K HA 0.119 4.439 4.320 0.000 0.000 0.207 47 K C 0.027 176.635 176.600 0.013 0.000 1.049 47 K CA 1.003 57.297 56.287 0.011 0.000 0.931 47 K CB -0.252 32.254 32.500 0.009 0.000 0.714 47 K HN 0.294 nan 8.250 nan 0.000 0.440 48 L N 2.983 124.214 121.223 0.014 0.000 2.456 48 L HA 0.026 4.366 4.340 0.000 0.000 0.277 48 L C 0.199 177.079 176.870 0.017 0.000 1.124 48 L CA 0.180 55.029 54.840 0.014 0.000 0.880 48 L CB 0.239 42.305 42.059 0.012 0.000 1.192 48 L HN 0.400 nan 8.230 nan 0.000 0.463 49 L N 2.264 123.497 121.223 0.017 0.000 4.192 49 L HA -0.241 4.099 4.340 0.000 0.000 0.403 49 L C 1.184 178.065 176.870 0.018 0.000 1.163 49 L CA 0.692 55.543 54.840 0.019 0.000 0.937 49 L CB -1.238 40.833 42.059 0.021 0.000 2.134 49 L HN 0.841 nan 8.230 nan 0.000 0.754 50 D N 0.325 120.734 120.400 0.015 0.000 2.301 50 D HA -0.069 4.571 4.640 0.000 0.000 0.206 50 D C 1.291 177.597 176.300 0.010 0.000 0.979 50 D CA 0.861 54.868 54.000 0.012 0.000 0.874 50 D CB -0.066 40.740 40.800 0.009 0.000 0.968 50 D HN 0.696 nan 8.370 nan 0.000 0.510 51 N N 1.449 120.156 118.700 0.013 0.000 2.398 51 N HA 0.031 4.771 4.740 0.000 0.000 0.188 51 N C 1.676 177.197 175.510 0.019 0.000 1.122 51 N CA 0.460 53.519 53.050 0.015 0.000 0.866 51 N CB 0.048 38.545 38.487 0.017 0.000 0.970 51 N HN 0.170 nan 8.380 nan 0.000 0.462 52 A N 0.688 123.520 122.820 0.019 0.000 2.019 52 A HA 0.186 4.506 4.320 0.000 0.000 0.219 52 A C 2.292 179.887 177.584 0.019 0.000 1.164 52 A CA 1.513 53.564 52.037 0.023 0.000 0.644 52 A CB -0.433 18.580 19.000 0.023 0.000 0.805 52 A HN 0.461 nan 8.150 nan 0.000 0.449 53 A N -0.844 121.982 122.820 0.010 0.000 2.063 53 A HA 0.489 4.809 4.320 0.000 0.000 0.211 53 A C 2.316 179.898 177.584 -0.002 0.000 1.177 53 A CA 1.134 53.170 52.037 -0.001 0.000 0.759 53 A CB -0.703 18.292 19.000 -0.008 0.000 0.857 53 A HN 0.943 nan 8.150 nan 0.000 0.468 54 A N 1.645 124.468 122.820 0.005 0.000 1.997 54 A HA -0.275 4.045 4.320 0.000 0.000 0.221 54 A C 1.756 179.348 177.584 0.013 0.000 1.172 54 A CA 2.050 54.091 52.037 0.007 0.000 0.645 54 A CB -0.601 18.408 19.000 0.014 0.000 0.813 54 A HN 0.731 nan 8.150 nan 0.000 0.454 55 D N -0.238 120.176 120.400 0.024 0.000 2.110 55 D HA -0.115 4.525 4.640 0.000 0.000 0.202 55 D C 2.060 178.370 176.300 0.017 0.000 0.975 55 D CA 1.029 55.052 54.000 0.038 0.000 0.839 55 D CB -0.824 40.016 40.800 0.066 0.000 0.996 55 D HN 0.442 nan 8.370 nan 0.000 0.464 56 L N 0.852 122.074 121.223 -0.001 0.000 2.187 56 L HA -0.183 4.157 4.340 0.000 0.000 0.213 56 L C 2.599 179.423 176.870 -0.076 0.000 1.100 56 L CA 1.192 56.004 54.840 -0.046 0.000 0.765 56 L CB -0.268 41.759 42.059 -0.053 0.000 0.904 56 L HN 0.040 nan 8.230 nan 0.000 0.437 57 A N -0.032 122.759 122.820 -0.049 0.000 1.834 57 A HA -0.262 4.058 4.320 0.000 0.000 0.216 57 A C 2.403 179.953 177.584 -0.057 0.000 1.203 57 A CA 2.074 54.078 52.037 -0.054 0.000 0.621 57 A CB -1.071 17.909 19.000 -0.032 0.000 0.841 57 A HN 0.511 nan 8.150 nan 0.000 0.446 58 A N -1.001 121.802 122.820 -0.028 0.000 2.015 58 A HA 0.016 4.336 4.320 0.000 0.000 0.219 58 A C 2.045 179.618 177.584 -0.019 0.000 1.163 58 A CA 1.317 53.344 52.037 -0.016 0.000 0.646 58 A CB -0.467 18.538 19.000 0.009 0.000 0.806 58 A HN 0.493 nan 8.150 nan 0.000 0.448 59 I N 0.035 120.588 120.570 -0.028 0.000 2.335 59 I HA -0.160 4.010 4.170 0.000 0.000 0.251 59 I C 1.833 177.859 176.117 -0.152 0.000 1.129 59 I CA 1.940 63.218 61.300 -0.037 0.000 1.402 59 I CB -0.481 37.495 38.000 -0.040 0.000 1.069 59 I HN 0.282 nan 8.210 nan 0.000 0.424 60 S N -0.718 114.856 115.700 -0.210 0.000 2.510 60 S HA 0.321 4.791 4.470 0.000 0.000 0.230 60 S C 1.414 175.927 174.600 -0.145 0.000 1.066 60 S CA 0.598 58.620 58.200 -0.298 0.000 0.941 60 S CB 0.933 63.923 63.200 -0.349 0.000 0.829 60 S HN 0.581 nan 8.310 nan 0.000 0.530 61 G N 0.889 109.629 108.800 -0.101 0.000 2.175 61 G HA2 -0.146 3.814 3.960 0.000 0.000 0.182 61 G HA3 -0.146 3.814 3.960 0.000 0.000 0.182 61 G C 0.021 174.883 174.900 -0.063 0.000 1.003 61 G CA -0.017 45.047 45.100 -0.060 0.000 0.666 61 G HN 0.458 nan 8.290 nan 0.000 0.506 62 Q N -0.847 118.904 119.800 -0.082 0.000 3.082 62 Q HA 0.746 5.086 4.340 0.000 0.000 0.197 62 Q C -0.144 175.818 176.000 -0.062 0.000 1.138 62 Q CA -0.656 55.103 55.803 -0.074 0.000 0.544 62 Q CB 0.537 29.220 28.738 -0.092 0.000 4.702 62 Q HN 0.081 nan 8.270 nan 0.000 0.323 63 K N 1.267 121.629 120.400 -0.063 0.000 2.502 63 K HA 0.416 4.736 4.320 0.000 0.000 0.254 63 K C -2.748 173.818 176.600 -0.057 0.000 0.947 63 K CA -2.035 54.221 56.287 -0.052 0.000 0.834 63 K CB 1.231 33.706 32.500 -0.043 0.000 1.112 63 K HN 0.091 nan 8.250 nan 0.000 0.427 64 P HA -0.005 nan 4.420 nan 0.000 0.271 64 P C -0.192 177.082 177.300 -0.044 0.000 1.238 64 P CA -0.395 62.674 63.100 -0.052 0.000 0.794 64 P CB 0.481 32.157 31.700 -0.040 0.000 0.959 65 L N 1.078 122.275 121.223 -0.042 0.000 2.609 65 L HA 0.277 4.617 4.340 0.000 0.000 0.230 65 L C 1.278 178.132 176.870 -0.026 0.000 1.064 65 L CA 0.859 55.678 54.840 -0.036 0.000 0.873 65 L CB -0.347 41.688 42.059 -0.040 0.000 1.139 65 L HN 0.429 nan 8.230 nan 0.000 0.490 66 I N -1.218 119.339 120.570 -0.022 0.000 3.824 66 I HA -0.479 3.691 4.170 0.000 0.000 0.155 66 I C 0.898 177.012 176.117 -0.004 0.000 0.345 66 I CA 0.560 61.853 61.300 -0.010 0.000 1.249 66 I CB -2.680 35.315 38.000 -0.009 0.000 1.095 66 I HN 0.584 nan 8.210 nan 0.000 0.223 67 T N -0.064 114.483 114.554 -0.011 0.000 0.541 67 T HA -0.310 4.040 4.350 0.000 0.000 0.774 67 T C 0.015 174.716 174.700 0.003 0.000 0.992 67 T CA 1.866 63.962 62.100 -0.006 0.000 4.077 67 T CB -0.358 68.509 68.868 -0.003 0.000 2.303 67 T HN 0.946 nan 8.240 nan 0.000 0.398 68 K N 0.335 120.741 120.400 0.009 0.000 1.726 68 K HA 0.856 5.176 4.320 0.000 0.000 0.278 68 K C -0.809 175.812 176.600 0.035 0.000 0.842 68 K CA -0.876 55.422 56.287 0.019 0.000 0.597 68 K CB 0.933 33.435 32.500 0.004 0.000 2.677 68 K HN 1.785 nan 8.250 nan 0.000 0.945 69 A N 0.098 122.941 122.820 0.039 0.000 2.540 69 A HA 0.510 4.830 4.320 0.000 0.000 0.297 69 A C -0.658 176.949 177.584 0.038 0.000 1.056 69 A CA -0.811 51.254 52.037 0.047 0.000 0.700 69 A CB 1.776 20.817 19.000 0.067 0.000 1.280 69 A HN 0.666 nan 8.150 nan 0.000 0.398 70 R N 0.608 121.130 120.500 0.035 0.000 2.335 70 R HA 0.124 4.464 4.340 0.000 0.000 0.210 70 R C 0.756 177.077 176.300 0.034 0.000 0.892 70 R CA -0.219 55.898 56.100 0.028 0.000 1.048 70 R CB 0.467 30.780 30.300 0.021 0.000 1.067 70 R HN 0.600 nan 8.270 nan 0.000 0.524 71 K N 1.791 122.218 120.400 0.046 0.000 2.202 71 K HA 0.168 4.488 4.320 0.000 0.000 0.264 71 K C -0.727 175.902 176.600 0.048 0.000 1.010 71 K CA 0.450 56.768 56.287 0.052 0.000 0.940 71 K CB 1.264 33.810 32.500 0.077 0.000 0.983 71 K HN -0.145 nan 8.250 nan 0.000 0.475 72 S N 1.187 116.914 115.700 0.045 0.000 2.568 72 S HA 0.307 4.777 4.470 0.000 0.000 0.293 72 S C 0.792 175.416 174.600 0.040 0.000 1.089 72 S CA -0.471 57.752 58.200 0.038 0.000 0.945 72 S CB 1.652 64.870 63.200 0.030 0.000 1.077 72 S HN 0.515 nan 8.310 nan 0.000 0.485 73 V N 0.614 120.547 119.914 0.032 0.000 0.776 73 V HA -0.427 3.693 4.120 0.000 0.000 0.095 73 V C 1.375 177.497 176.094 0.047 0.000 1.188 73 V CA 1.887 64.205 62.300 0.031 0.000 3.125 73 V CB -2.199 29.639 31.823 0.025 0.000 0.481 73 V HN 1.484 nan 8.190 nan 0.000 0.399 74 A N 1.465 124.312 122.820 0.046 0.000 2.538 74 A HA 0.307 4.627 4.320 0.000 0.000 0.282 74 A C 1.432 179.062 177.584 0.077 0.000 0.945 74 A CA 1.078 53.145 52.037 0.050 0.000 1.041 74 A CB -1.294 17.730 19.000 0.041 0.000 0.791 74 A HN 2.608 nan 8.150 nan 0.000 0.445 75 G N 1.736 110.577 108.800 0.068 0.000 2.101 75 G HA2 -0.123 3.837 3.960 0.000 0.000 0.247 75 G HA3 -0.123 3.837 3.960 0.000 0.000 0.247 75 G C 0.165 175.175 174.900 0.183 0.000 0.740 75 G CA 0.843 45.993 45.100 0.083 0.000 1.130 75 G HN 2.029 nan 8.290 nan 0.000 0.342 76 F N -0.475 119.459 119.950 -0.027 0.000 3.509 76 F HA -0.005 4.522 4.527 0.000 0.000 0.375 76 F C 0.837 176.602 175.800 -0.059 0.000 1.093 76 F CA -0.201 57.774 58.000 -0.040 0.000 0.636 76 F CB -0.278 38.699 39.000 -0.039 0.000 1.985 76 F HN 0.387 nan 8.300 nan 0.000 0.419 77 K N 2.873 123.298 120.400 0.042 0.000 4.814 77 K HA -0.138 4.182 4.320 0.000 0.000 0.295 77 K C -1.545 174.921 176.600 -0.223 0.000 0.828 77 K CA 1.051 57.295 56.287 -0.073 0.000 0.895 77 K CB -1.327 31.135 32.500 -0.062 0.000 1.810 77 K HN 0.502 nan 8.250 nan 0.000 0.418 78 I N 2.080 122.544 120.570 -0.178 0.000 2.841 78 I HA 0.275 4.445 4.170 0.000 0.000 0.298 78 I C 0.332 176.428 176.117 -0.034 0.000 1.304 78 I CA -0.929 60.239 61.300 -0.220 0.000 1.019 78 I CB 2.395 40.184 38.000 -0.351 0.000 1.282 78 I HN 0.224 nan 8.210 nan 0.000 0.432 79 R N 3.260 123.803 120.500 0.071 0.000 2.816 79 R HA 0.228 4.568 4.340 0.000 0.000 0.382 79 R C -0.462 175.887 176.300 0.083 0.000 1.140 79 R CA -0.272 55.874 56.100 0.077 0.000 1.050 79 R CB 0.753 31.100 30.300 0.078 0.000 1.396 79 R HN 0.666 nan 8.270 nan 0.000 0.583 80 Q N 0.149 120.000 119.800 0.084 0.000 2.438 80 Q HA -0.218 4.122 4.340 0.000 0.000 0.356 80 Q C -0.277 175.758 176.000 0.059 0.000 1.438 80 Q CA 0.786 56.629 55.803 0.066 0.000 0.973 80 Q CB -1.055 27.706 28.738 0.039 0.000 1.151 80 Q HN 0.776 nan 8.270 nan 0.000 0.328 81 G N 0.792 109.648 108.800 0.092 0.000 4.251 81 G HA2 0.018 3.978 3.960 0.000 0.000 0.147 81 G HA3 0.018 3.978 3.960 0.000 0.000 0.147 81 G C -0.680 174.178 174.900 -0.070 0.000 1.014 81 G CA -0.078 45.011 45.100 -0.017 0.000 0.831 81 G HN 0.311 nan 8.290 nan 0.000 0.539 82 Y N 1.653 121.925 120.300 -0.048 0.000 2.326 82 Y HA 0.333 4.883 4.550 0.000 0.000 0.333 82 Y C -0.662 175.214 175.900 -0.040 0.000 1.240 82 Y CA -1.639 56.431 58.100 -0.051 0.000 1.365 82 Y CB 1.139 39.554 38.460 -0.075 0.000 1.289 82 Y HN -0.050 nan 8.280 nan 0.000 0.548 83 P HA -0.134 nan 4.420 nan 0.000 0.212 83 P C 0.818 178.154 177.300 0.059 0.000 1.179 83 P CA 1.577 64.711 63.100 0.055 0.000 0.898 83 P CB 0.258 31.977 31.700 0.031 0.000 0.775 84 I N -3.473 117.136 120.570 0.066 0.000 5.239 84 I HA -0.241 3.929 4.170 0.000 0.000 0.126 84 I C 0.056 176.195 176.117 0.038 0.000 1.406 84 I CA 0.714 62.041 61.300 0.044 0.000 2.630 84 I CB -2.072 35.945 38.000 0.029 0.000 2.481 84 I HN 0.219 nan 8.210 nan 0.000 0.319 85 G N -1.083 107.733 108.800 0.027 0.000 2.749 85 G HA2 0.642 4.602 3.960 0.000 0.000 0.300 85 G HA3 0.642 4.602 3.960 0.000 0.000 0.300 85 G C -0.431 174.471 174.900 0.004 0.000 1.352 85 G CA 0.094 45.204 45.100 0.016 0.000 0.789 85 G HN 0.244 nan 8.290 nan 0.000 0.509 86 C N -2.216 117.079 119.300 -0.009 0.000 3.284 86 C HA 0.557 5.017 4.460 0.000 0.000 0.460 86 C C 1.184 176.151 174.990 -0.038 0.000 1.398 86 C CA 1.185 60.190 59.018 -0.023 0.000 2.314 86 C CB -0.153 27.573 27.740 -0.024 0.000 2.865 86 C HN 1.158 nan 8.230 nan 0.000 0.490 87 K N -0.308 120.066 120.400 -0.043 0.000 4.636 87 K HA -0.266 4.054 4.320 0.000 0.000 0.209 87 K C -0.381 176.167 176.600 -0.086 0.000 0.939 87 K CA 1.648 57.900 56.287 -0.058 0.000 0.667 87 K CB -1.625 30.844 32.500 -0.051 0.000 0.733 87 K HN 0.808 nan 8.250 nan 0.000 0.724 88 V N -0.278 119.582 119.914 -0.091 0.000 3.493 88 V HA -0.194 3.926 4.120 0.000 0.000 0.498 88 V C -0.182 175.826 176.094 -0.143 0.000 0.682 88 V CA 1.415 63.644 62.300 -0.119 0.000 2.046 88 V CB -1.457 30.281 31.823 -0.141 0.000 2.479 88 V HN 0.885 nan 8.190 nan 0.000 0.507 89 T N 4.104 118.573 114.554 -0.141 0.000 2.906 89 T HA 0.929 5.279 4.350 0.000 0.000 0.295 89 T C -1.141 173.459 174.700 -0.167 0.000 1.061 89 T CA -1.042 60.966 62.100 -0.154 0.000 1.000 89 T CB 2.219 71.010 68.868 -0.127 0.000 1.103 89 T HN 0.783 nan 8.240 nan 0.000 0.486 90 L N 2.436 123.546 121.223 -0.188 0.000 2.436 90 L HA 0.653 4.993 4.340 0.000 0.000 0.268 90 L C 1.048 177.785 176.870 -0.222 0.000 0.974 90 L CA -0.610 54.115 54.840 -0.193 0.000 0.826 90 L CB 2.285 44.221 42.059 -0.204 0.000 1.291 90 L HN 0.930 nan 8.230 nan 0.000 0.406 91 R N 0.872 121.244 120.500 -0.213 0.000 2.556 91 R HA 0.388 4.728 4.340 0.000 0.000 0.276 91 R C 0.506 176.653 176.300 -0.255 0.000 0.931 91 R CA 0.237 56.185 56.100 -0.254 0.000 1.061 91 R CB 0.548 30.732 30.300 -0.194 0.000 1.432 91 R HN 0.665 nan 8.270 nan 0.000 0.547 92 G N 1.622 110.307 108.800 -0.192 0.000 2.494 92 G HA2 -0.041 3.919 3.960 0.000 0.000 0.270 92 G HA3 -0.041 3.919 3.960 0.000 0.000 0.270 92 G C 0.643 175.452 174.900 -0.152 0.000 1.423 92 G CA 0.103 45.112 45.100 -0.151 0.000 1.055 92 G HN 0.204 nan 8.290 nan 0.000 0.536 93 E N -0.244 119.910 120.200 -0.077 0.000 2.160 93 E HA -0.208 4.142 4.350 0.000 0.000 0.195 93 E C 2.181 178.793 176.600 0.020 0.000 0.991 93 E CA 1.028 57.424 56.400 -0.006 0.000 0.810 93 E CB -0.189 29.513 29.700 0.003 0.000 0.742 93 E HN 0.478 nan 8.360 nan 0.000 0.466 94 R N -0.072 120.413 120.500 -0.025 0.000 2.237 94 R HA 0.018 4.358 4.340 0.000 0.000 0.219 94 R C 2.456 178.749 176.300 -0.011 0.000 1.080 94 R CA 1.053 57.149 56.100 -0.006 0.000 0.995 94 R CB -0.289 29.988 30.300 -0.038 0.000 0.875 94 R HN 0.254 nan 8.270 nan 0.000 0.462 95 M N -1.226 118.306 119.600 -0.113 0.000 2.349 95 M HA -0.103 4.377 4.480 0.000 0.000 0.266 95 M C 0.761 176.949 176.300 -0.187 0.000 1.076 95 M CA 1.445 56.617 55.300 -0.213 0.000 1.126 95 M CB -0.059 32.285 32.600 -0.426 0.000 1.392 95 M HN 0.281 nan 8.290 nan 0.000 0.440 96 W N 0.907 122.165 121.300 -0.070 0.000 2.658 96 W HA -0.061 4.599 4.660 0.000 0.000 0.263 96 W C 2.260 178.806 176.519 0.046 0.000 1.274 96 W CA 0.560 57.876 57.345 -0.048 0.000 1.343 96 W CB 0.187 29.569 29.460 -0.130 0.000 1.106 96 W HN 0.373 nan 8.180 nan 0.000 0.615 97 E N 0.425 120.782 120.200 0.262 0.000 2.014 97 E HA -0.244 4.106 4.350 0.000 0.000 0.190 97 E C 1.980 178.706 176.600 0.209 0.000 0.980 97 E CA 1.214 57.728 56.400 0.190 0.000 0.807 97 E CB -0.654 29.124 29.700 0.130 0.000 0.770 97 E HN 0.121 nan 8.360 nan 0.000 0.451 98 F N 0.438 120.424 119.950 0.060 0.000 2.225 98 F HA -0.212 4.315 4.527 0.000 0.000 0.302 98 F C 1.756 177.638 175.800 0.136 0.000 1.068 98 F CA 1.300 59.315 58.000 0.026 0.000 1.327 98 F CB -0.272 38.691 39.000 -0.061 0.000 1.043 98 F HN 0.161 nan 8.300 nan 0.000 0.506 99 F N 1.712 121.690 119.950 0.047 0.000 2.084 99 F HA -0.122 4.405 4.527 0.000 0.000 0.296 99 F C 2.437 178.250 175.800 0.021 0.000 1.111 99 F CA 1.860 59.880 58.000 0.033 0.000 1.224 99 F CB -0.913 38.174 39.000 0.145 0.000 0.991 99 F HN 0.141 nan 8.300 nan 0.000 0.471 100 E N -0.555 119.725 120.200 0.133 0.000 2.409 100 E HA -0.152 4.198 4.350 0.000 0.000 0.198 100 E C 1.644 178.222 176.600 -0.035 0.000 1.024 100 E CA 0.992 57.399 56.400 0.011 0.000 0.861 100 E CB -0.593 29.121 29.700 0.024 0.000 0.788 100 E HN 0.147 nan 8.360 nan 0.000 0.521 101 R N -0.007 120.455 120.500 -0.063 0.000 2.388 101 R HA 0.243 4.583 4.340 0.000 0.000 0.247 101 R C 0.533 176.735 176.300 -0.163 0.000 0.931 101 R CA 0.037 56.085 56.100 -0.086 0.000 1.082 101 R CB 0.084 30.353 30.300 -0.052 0.000 1.135 101 R HN 0.311 nan 8.270 nan 0.000 0.525 102 L N -0.530 120.566 121.223 -0.212 0.000 3.223 102 L HA 0.184 4.524 4.340 0.000 0.000 0.168 102 L C 1.879 178.679 176.870 -0.118 0.000 1.239 102 L CA 0.722 55.462 54.840 -0.167 0.000 0.856 102 L CB -0.639 41.261 42.059 -0.265 0.000 1.415 102 L HN 0.004 nan 8.230 nan 0.000 0.562 103 I N -1.629 118.835 120.570 -0.177 0.000 2.181 103 I HA -0.325 3.845 4.170 0.000 0.000 0.247 103 I C 1.845 177.951 176.117 -0.018 0.000 1.081 103 I CA 2.277 63.538 61.300 -0.064 0.000 1.340 103 I CB -1.603 36.365 38.000 -0.053 0.000 1.036 103 I HN 0.349 nan 8.210 nan 0.000 0.417 104 T N 1.911 116.440 114.554 -0.042 0.000 2.684 104 T HA 0.215 4.565 4.350 0.000 0.000 0.253 104 T C 1.068 175.728 174.700 -0.066 0.000 1.057 104 T CA 0.766 62.844 62.100 -0.036 0.000 1.162 104 T CB -0.283 68.571 68.868 -0.024 0.000 0.868 104 T HN 0.161 nan 8.240 nan 0.000 0.409 105 I N 1.749 122.277 120.570 -0.070 0.000 2.379 105 I HA 0.350 4.520 4.170 0.000 0.000 0.290 105 I C 0.979 176.997 176.117 -0.166 0.000 1.063 105 I CA -0.474 60.769 61.300 -0.094 0.000 1.351 105 I CB 0.641 38.612 38.000 -0.049 0.000 1.410 105 I HN 0.418 nan 8.210 nan 0.000 0.505 106 A N 4.543 127.229 122.820 -0.222 0.000 2.790 106 A HA -0.182 4.138 4.320 0.000 0.000 0.277 106 A C 1.542 178.919 177.584 -0.345 0.000 1.435 106 A CA 1.045 52.890 52.037 -0.319 0.000 0.877 106 A CB -1.969 16.784 19.000 -0.412 0.000 1.007 106 A HN 0.602 nan 8.150 nan 0.000 0.613 107 V N 0.531 120.285 119.914 -0.267 0.000 2.392 107 V HA -0.109 4.011 4.120 0.000 0.000 0.249 107 V C -0.797 175.027 176.094 -0.451 0.000 1.059 107 V CA 2.579 64.766 62.300 -0.190 0.000 1.051 107 V CB -0.821 30.975 31.823 -0.046 0.000 0.658 107 V HN 0.783 nan 8.190 nan 0.000 0.455 108 P HA 0.259 nan 4.420 nan 0.000 0.219 108 P C -0.039 176.897 177.300 -0.606 0.000 1.847 108 P CA -0.146 62.006 63.100 -1.581 0.000 1.110 108 P CB 0.890 31.494 31.700 -1.827 0.000 1.839 109 R N 2.096 122.395 120.500 -0.334 0.000 2.362 109 R HA 0.361 4.701 4.340 0.000 0.000 0.227 109 R C 0.277 176.533 176.300 -0.074 0.000 0.905 109 R CA -0.035 55.950 56.100 -0.192 0.000 1.067 109 R CB -0.366 29.813 30.300 -0.203 0.000 1.078 109 R HN 0.312 nan 8.270 nan 0.000 0.516 110 I N -0.025 120.543 120.570 -0.005 0.000 2.646 110 I HA 0.336 4.506 4.170 0.000 0.000 0.299 110 I C 0.775 176.946 176.117 0.090 0.000 1.036 110 I CA -1.163 60.170 61.300 0.056 0.000 1.074 110 I CB 2.096 40.150 38.000 0.090 0.000 1.258 110 I HN -0.152 nan 8.210 nan 0.000 0.430 111 R N 1.553 122.092 120.500 0.064 0.000 2.293 111 R HA -0.080 4.260 4.340 0.000 0.000 0.219 111 R C 0.570 176.921 176.300 0.085 0.000 1.091 111 R CA 1.272 57.411 56.100 0.065 0.000 1.004 111 R CB -0.264 30.061 30.300 0.042 0.000 0.865 111 R HN 0.478 nan 8.270 nan 0.000 0.469 112 D N -0.603 119.856 120.400 0.099 0.000 2.615 112 D HA 0.000 4.640 4.640 0.000 0.000 0.236 112 D C -0.717 175.651 176.300 0.114 0.000 1.233 112 D CA -0.110 53.941 54.000 0.084 0.000 0.829 112 D CB -0.081 40.753 40.800 0.056 0.000 1.024 112 D HN 0.042 nan 8.370 nan 0.000 0.490 113 F N 0.882 120.834 119.950 0.004 0.000 2.378 113 F HA 0.346 4.873 4.527 0.000 0.000 0.319 113 F C 1.392 177.196 175.800 0.007 0.000 1.155 113 F CA -0.093 57.909 58.000 0.004 0.000 1.157 113 F CB 1.032 40.033 39.000 0.001 0.000 1.252 113 F HN -0.215 nan 8.300 nan 0.000 0.550 114 R N 1.128 121.090 120.500 -0.896 0.000 2.283 114 R HA 0.323 4.663 4.340 0.000 0.000 0.138 114 R C -0.546 175.354 176.300 -0.667 0.000 0.575 114 R CA 0.572 56.375 56.100 -0.495 0.000 0.876 114 R CB -0.049 30.103 30.300 -0.246 0.000 1.284 114 R HN 1.240 nan 8.270 nan 0.000 0.489 115 G N 0.012 107.952 108.800 -1.433 0.000 2.316 115 G HA2 0.017 3.977 3.960 0.000 0.000 0.349 115 G HA3 0.017 3.977 3.960 0.000 0.000 0.349 115 G C -1.555 173.003 174.900 -0.571 0.000 1.274 115 G CA -0.533 44.131 45.100 -0.727 0.000 1.018 115 G HN 0.067 nan 8.290 nan 0.000 0.486 116 L N 0.268 121.252 121.223 -0.398 0.000 2.375 116 L HA 0.662 5.002 4.340 0.000 0.000 0.268 116 L C 1.230 177.831 176.870 -0.450 0.000 1.058 116 L CA -0.707 53.816 54.840 -0.529 0.000 0.803 116 L CB 1.647 43.037 42.059 -1.115 0.000 1.212 116 L HN 0.648 nan 8.230 nan 0.000 0.451 117 S N 0.414 115.942 115.700 -0.285 0.000 2.516 117 S HA 0.251 4.721 4.470 0.000 0.000 0.282 117 S C 0.901 175.458 174.600 -0.071 0.000 1.286 117 S CA 0.050 58.188 58.200 -0.103 0.000 1.066 117 S CB 1.193 64.420 63.200 0.045 0.000 0.884 117 S HN 0.689 nan 8.310 nan 0.000 0.491 118 A N 5.835 128.673 122.820 0.031 0.000 1.872 118 A HA 0.096 4.416 4.320 0.000 0.000 0.214 118 A C 1.103 178.730 177.584 0.072 0.000 1.187 118 A CA 0.852 52.956 52.037 0.113 0.000 0.614 118 A CB -0.216 18.820 19.000 0.059 0.000 0.826 118 A HN 0.834 nan 8.150 nan 0.000 0.442 119 K N 1.368 121.809 120.400 0.069 0.000 2.518 119 K HA 0.208 4.528 4.320 0.000 0.000 0.244 119 K C 0.002 176.709 176.600 0.177 0.000 1.232 119 K CA 0.494 56.832 56.287 0.086 0.000 1.189 119 K CB 0.010 32.541 32.500 0.050 0.000 1.737 119 K HN 0.485 nan 8.250 nan 0.000 0.333 120 S N -0.544 115.354 115.700 0.330 0.000 2.900 120 S HA 0.216 4.686 4.470 0.000 0.000 0.253 120 S C -0.035 174.897 174.600 0.554 0.000 1.029 120 S CA -0.645 57.804 58.200 0.416 0.000 1.096 120 S CB -0.065 63.444 63.200 0.515 0.000 1.067 120 S HN 0.114 nan 8.310 nan 0.000 0.610 121 F N 4.645 124.725 119.950 0.216 0.000 2.456 121 F HA 0.266 4.793 4.527 0.000 0.000 0.358 121 F C 1.465 177.340 175.800 0.126 0.000 1.095 121 F CA -1.505 56.613 58.000 0.196 0.000 1.216 121 F CB 0.626 39.719 39.000 0.155 0.000 1.125 121 F HN 0.223 nan 8.300 nan 0.000 0.549 122 D N 0.901 121.411 120.400 0.183 0.000 2.411 122 D HA -0.061 4.579 4.640 0.000 0.000 0.226 122 D C 1.680 178.051 176.300 0.119 0.000 0.988 122 D CA 1.103 55.168 54.000 0.109 0.000 0.938 122 D CB -0.234 40.589 40.800 0.039 0.000 0.883 122 D HN 0.795 nan 8.370 nan 0.000 0.525 123 G N 0.429 109.334 108.800 0.175 0.000 2.238 123 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 123 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 123 G C 1.139 176.116 174.900 0.128 0.000 0.996 123 G CA 0.153 45.336 45.100 0.138 0.000 0.632 123 G HN 0.500 nan 8.290 nan 0.000 0.503 124 R N -0.211 120.362 120.500 0.122 0.000 2.541 124 R HA 0.478 4.818 4.340 0.000 0.000 0.332 124 R C 1.512 177.878 176.300 0.111 0.000 0.951 124 R CA 1.158 57.318 56.100 0.100 0.000 1.136 124 R CB 0.463 30.800 30.300 0.062 0.000 1.449 124 R HN 1.085 nan 8.270 nan 0.000 0.531 125 G N -0.034 108.854 108.800 0.146 0.000 4.083 125 G HA2 -0.198 3.762 3.960 0.000 0.000 0.179 125 G HA3 -0.198 3.762 3.960 0.000 0.000 0.179 125 G C -0.662 174.145 174.900 -0.155 0.000 2.061 125 G CA -0.659 44.503 45.100 0.102 0.000 1.122 125 G HN 0.290 nan 8.290 nan 0.000 0.350 126 N N 0.518 119.145 118.700 -0.122 0.000 2.283 126 N HA 0.286 5.026 4.740 0.000 0.000 0.236 126 N C -0.836 174.516 175.510 -0.264 0.000 1.252 126 N CA 0.863 53.807 53.050 -0.176 0.000 0.856 126 N CB 0.575 39.006 38.487 -0.095 0.000 1.099 126 N HN 0.454 nan 8.380 nan 0.000 0.444 127 Y N 0.151 120.238 120.300 -0.355 0.000 2.393 127 Y HA 0.309 4.859 4.550 0.000 0.000 0.341 127 Y C -0.989 174.870 175.900 -0.069 0.000 0.988 127 Y CA -1.012 56.929 58.100 -0.266 0.000 1.078 127 Y CB 1.234 39.535 38.460 -0.265 0.000 1.203 127 Y HN 0.308 nan 8.280 nan 0.000 0.453 128 S N 8.007 123.342 115.700 -0.607 0.000 2.420 128 S HA 0.395 4.865 4.470 0.000 0.000 0.313 128 S C -0.156 173.887 174.600 -0.928 0.000 1.079 128 S CA -0.726 57.112 58.200 -0.602 0.000 1.104 128 S CB 0.420 63.491 63.200 -0.214 0.000 0.969 128 S HN 0.887 nan 8.310 nan 0.000 0.471 129 M N 2.994 122.067 119.600 -0.879 0.000 2.012 129 M HA 0.592 5.072 4.480 0.000 0.000 0.248 129 M C 0.941 177.177 176.300 -0.107 0.000 1.238 129 M CA 0.477 55.526 55.300 -0.418 0.000 0.980 129 M CB 0.557 33.090 32.600 -0.112 0.000 1.346 129 M HN 0.762 nan 8.290 nan 0.000 0.511 130 G N -0.757 108.067 108.800 0.039 0.000 3.450 130 G HA2 0.450 4.410 3.960 0.000 0.000 0.147 130 G HA3 0.450 4.410 3.960 0.000 0.000 0.147 130 G C -0.429 174.529 174.900 0.097 0.000 1.269 130 G CA 0.152 45.284 45.100 0.054 0.000 1.388 130 G HN 0.865 nan 8.290 nan 0.000 0.731 131 V N 0.443 120.415 119.914 0.096 0.000 3.686 131 V HA -0.143 3.977 4.120 0.000 0.000 0.526 131 V C 1.267 177.413 176.094 0.086 0.000 0.682 131 V CA 0.968 63.329 62.300 0.101 0.000 2.084 131 V CB -0.373 31.526 31.823 0.128 0.000 2.493 131 V HN 0.973 nan 8.190 nan 0.000 0.515 132 R N 0.098 120.645 120.500 0.078 0.000 1.864 132 R HA 0.317 4.657 4.340 0.000 0.000 0.174 132 R C 0.938 177.284 176.300 0.077 0.000 1.773 132 R CA 1.353 57.494 56.100 0.068 0.000 1.381 132 R CB 0.257 30.589 30.300 0.053 0.000 1.066 132 R HN 0.877 nan 8.270 nan 0.000 0.482 133 E N -0.404 119.840 120.200 0.072 0.000 3.010 133 E HA 0.265 4.615 4.350 0.000 0.000 0.199 133 E C -0.722 175.934 176.600 0.094 0.000 0.698 133 E CA -0.390 56.059 56.400 0.082 0.000 1.360 133 E CB 0.634 30.373 29.700 0.064 0.000 1.860 133 E HN 0.145 nan 8.360 nan 0.000 0.376 134 Q N -0.904 118.961 119.800 0.108 0.000 0.317 134 Q HA -0.219 4.121 4.340 0.000 0.000 0.301 134 Q C 0.642 176.755 176.000 0.188 0.000 1.090 134 Q CA 1.172 57.071 55.803 0.161 0.000 0.217 134 Q CB -1.352 27.450 28.738 0.106 0.000 5.644 134 Q HN 0.714 nan 8.270 nan 0.000 0.298 135 I N -0.236 120.461 120.570 0.213 0.000 2.628 135 I HA -0.106 4.064 4.170 0.000 0.000 0.255 135 I C 1.351 177.422 176.117 -0.077 0.000 1.119 135 I CA 1.218 62.580 61.300 0.104 0.000 1.448 135 I CB 0.195 38.135 38.000 -0.099 0.000 1.133 135 I HN 0.745 nan 8.210 nan 0.000 0.438 136 I N -0.376 120.026 120.570 -0.280 0.000 3.899 136 I HA -0.363 3.807 4.170 0.000 0.000 0.144 136 I C -0.129 175.475 176.117 -0.854 0.000 0.379 136 I CA 1.625 62.538 61.300 -0.646 0.000 1.237 136 I CB -1.532 35.888 38.000 -0.966 0.000 1.087 136 I HN 0.154 nan 8.210 nan 0.000 0.213 137 F N 1.476 121.392 119.950 -0.056 0.000 2.471 137 F HA 0.491 5.018 4.527 0.000 0.000 0.318 137 F C -2.155 173.593 175.800 -0.087 0.000 1.308 137 F CA -2.303 55.673 58.000 -0.041 0.000 1.162 137 F CB -0.025 39.017 39.000 0.070 0.000 1.383 137 F HN -0.200 nan 8.300 nan 0.000 0.552 138 P HA -0.017 nan 4.420 nan 0.000 0.263 138 P C 0.348 177.619 177.300 -0.047 0.000 1.175 138 P CA 0.732 63.728 63.100 -0.175 0.000 0.761 138 P CB 0.425 31.988 31.700 -0.228 0.000 0.794 139 E N 1.382 121.558 120.200 -0.040 0.000 2.385 139 E HA 0.098 4.448 4.350 0.000 0.000 0.093 139 E C -0.529 176.086 176.600 0.025 0.000 0.756 139 E CA -0.060 56.346 56.400 0.009 0.000 1.441 139 E CB -0.876 28.847 29.700 0.039 0.000 1.215 139 E HN 0.259 nan 8.360 nan 0.000 0.451 140 I N 1.117 121.703 120.570 0.026 0.000 2.740 140 I HA 0.256 4.426 4.170 0.000 0.000 0.303 140 I C 0.534 176.719 176.117 0.114 0.000 1.044 140 I CA -0.880 60.470 61.300 0.083 0.000 1.064 140 I CB 1.792 39.880 38.000 0.147 0.000 1.249 140 I HN -0.196 nan 8.210 nan 0.000 0.433 141 D N 1.691 122.159 120.400 0.114 0.000 2.203 141 D HA -0.240 4.400 4.640 0.000 0.000 0.199 141 D C 0.216 176.633 176.300 0.196 0.000 0.997 141 D CA 1.679 55.747 54.000 0.113 0.000 0.863 141 D CB -0.172 40.674 40.800 0.078 0.000 0.928 141 D HN 0.431 nan 8.370 nan 0.000 0.458 142 Y N -0.059 120.252 120.300 0.018 0.000 3.125 142 Y HA -0.266 4.284 4.550 0.000 0.000 0.200 142 Y C -0.432 175.475 175.900 0.012 0.000 1.373 142 Y CA 0.612 58.722 58.100 0.016 0.000 1.180 142 Y CB -1.636 36.832 38.460 0.014 0.000 1.381 142 Y HN 0.211 nan 8.280 nan 0.000 0.501 143 D N -2.173 118.226 120.400 -0.001 0.000 2.755 143 D HA 0.205 4.845 4.640 0.000 0.000 0.293 143 D C 0.817 177.095 176.300 -0.036 0.000 1.642 143 D CA 0.154 54.129 54.000 -0.041 0.000 0.825 143 D CB -0.031 40.771 40.800 0.004 0.000 1.303 143 D HN 0.367 nan 8.370 nan 0.000 0.434 144 K N 0.660 121.037 120.400 -0.039 0.000 2.611 144 K HA 0.092 4.412 4.320 0.000 0.000 0.209 144 K C -0.037 176.547 176.600 -0.027 0.000 1.658 144 K CA 0.254 56.529 56.287 -0.020 0.000 1.080 144 K CB 1.286 33.792 32.500 0.011 0.000 1.430 144 K HN 0.065 nan 8.250 nan 0.000 0.596 145 V N 2.375 122.265 119.914 -0.041 0.000 2.584 145 V HA 0.070 4.190 4.120 0.000 0.000 0.303 145 V C -1.109 174.957 176.094 -0.046 0.000 1.035 145 V CA 0.272 62.557 62.300 -0.025 0.000 1.172 145 V CB 0.432 32.242 31.823 -0.021 0.000 0.896 145 V HN 0.208 nan 8.190 nan 0.000 0.486 146 D N 4.495 124.889 120.400 -0.011 0.000 2.863 146 D HA 0.299 4.939 4.640 0.000 0.000 0.323 146 D C 0.421 176.724 176.300 0.004 0.000 1.286 146 D CA -0.550 53.443 54.000 -0.012 0.000 0.921 146 D CB 0.202 40.999 40.800 -0.004 0.000 1.024 146 D HN 0.610 nan 8.370 nan 0.000 0.505 147 R N 1.219 121.722 120.500 0.006 0.000 2.939 147 R HA -0.164 4.176 4.340 0.000 0.000 0.255 147 R C -0.818 175.503 176.300 0.035 0.000 0.882 147 R CA 0.076 56.190 56.100 0.024 0.000 0.658 147 R CB -1.165 29.145 30.300 0.016 0.000 1.447 147 R HN 0.272 nan 8.270 nan 0.000 0.506 148 V N 6.329 126.273 119.914 0.049 0.000 1.983 148 V HA -0.030 4.090 4.120 0.000 0.000 0.237 148 V C 1.582 177.707 176.094 0.050 0.000 1.601 148 V CA 0.309 62.639 62.300 0.050 0.000 1.566 148 V CB -0.306 31.554 31.823 0.062 0.000 1.557 148 V HN 0.573 nan 8.190 nan 0.000 0.500 149 R N 1.715 122.241 120.500 0.042 0.000 3.653 149 R HA -0.266 4.074 4.340 0.000 0.000 0.258 149 R C 1.208 177.537 176.300 0.048 0.000 1.104 149 R CA 1.016 57.141 56.100 0.042 0.000 0.730 149 R CB -1.895 28.428 30.300 0.038 0.000 1.090 149 R HN 1.290 nan 8.270 nan 0.000 0.490 150 G N -1.013 107.823 108.800 0.060 0.000 2.641 150 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 150 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 150 G C -0.516 174.430 174.900 0.078 0.000 1.315 150 G CA 0.067 45.211 45.100 0.073 0.000 0.907 150 G HN 0.250 nan 8.290 nan 0.000 0.572 151 L N -0.411 120.864 121.223 0.087 0.000 2.465 151 L HA 0.635 4.976 4.340 0.000 0.000 0.257 151 L C 0.546 177.457 176.870 0.069 0.000 0.988 151 L CA -0.237 54.654 54.840 0.084 0.000 0.827 151 L CB 2.040 44.184 42.059 0.141 0.000 1.397 151 L HN 0.792 nan 8.230 nan 0.000 0.410 152 D N 0.754 121.177 120.400 0.039 0.000 3.206 152 D HA 0.369 5.009 4.640 0.000 0.000 0.267 152 D C -0.003 176.299 176.300 0.003 0.000 1.506 152 D CA 0.413 54.422 54.000 0.015 0.000 1.173 152 D CB 0.786 41.581 40.800 -0.009 0.000 1.141 152 D HN 0.431 nan 8.370 nan 0.000 0.350 153 I N 0.372 120.928 120.570 -0.022 0.000 8.811 153 I HA -0.236 3.934 4.170 0.000 0.000 0.126 153 I C -1.196 174.864 176.117 -0.095 0.000 1.861 153 I CA 0.284 61.563 61.300 -0.034 0.000 2.041 153 I CB -0.676 37.356 38.000 0.054 0.000 3.897 153 I HN 0.126 nan 8.210 nan 0.000 0.170 154 T N 7.577 122.063 114.554 -0.113 0.000 3.160 154 T HA 0.452 4.802 4.350 0.000 0.000 0.346 154 T C 0.064 174.683 174.700 -0.135 0.000 1.027 154 T CA -0.532 61.462 62.100 -0.177 0.000 1.287 154 T CB 0.341 69.117 68.868 -0.153 0.000 0.997 154 T HN 0.403 nan 8.240 nan 0.000 0.518 155 I N 2.930 123.441 120.570 -0.098 0.000 2.996 155 I HA -0.060 4.110 4.170 0.000 0.000 0.310 155 I C 0.696 176.752 176.117 -0.102 0.000 1.225 155 I CA 0.819 62.080 61.300 -0.065 0.000 1.442 155 I CB 0.101 38.131 38.000 0.050 0.000 1.334 155 I HN 0.413 nan 8.210 nan 0.000 0.550 156 T N 4.952 119.426 114.554 -0.133 0.000 2.767 156 T HA 0.471 4.821 4.350 0.000 0.000 0.284 156 T C 0.195 174.812 174.700 -0.139 0.000 0.973 156 T CA -0.640 61.385 62.100 -0.124 0.000 0.996 156 T CB 1.391 70.186 68.868 -0.121 0.000 0.927 156 T HN 0.809 nan 8.240 nan 0.000 0.456 157 T N -1.011 113.483 114.554 -0.101 0.000 2.887 157 T HA 0.516 4.866 4.350 0.000 0.000 0.292 157 T C 0.822 175.494 174.700 -0.046 0.000 1.087 157 T CA -0.569 61.482 62.100 -0.082 0.000 1.009 157 T CB 1.693 70.535 68.868 -0.043 0.000 1.203 157 T HN 0.477 nan 8.240 nan 0.000 0.518 158 T N -0.132 114.408 114.554 -0.024 0.000 3.330 158 T HA 0.552 4.902 4.350 0.000 0.000 0.249 158 T C 0.789 175.495 174.700 0.010 0.000 0.980 158 T CA -0.116 61.978 62.100 -0.009 0.000 0.920 158 T CB -0.997 67.867 68.868 -0.007 0.000 1.065 158 T HN 0.995 nan 8.240 nan 0.000 0.588 159 A N 1.499 124.331 122.820 0.020 0.000 2.520 159 A HA 0.379 4.699 4.320 0.000 0.000 0.245 159 A C 1.375 178.981 177.584 0.036 0.000 1.072 159 A CA -0.443 51.619 52.037 0.042 0.000 0.761 159 A CB 0.344 19.382 19.000 0.063 0.000 1.004 159 A HN 0.358 nan 8.150 nan 0.000 0.499 160 K N 1.148 121.563 120.400 0.025 0.000 1.985 160 K HA -0.005 4.315 4.320 0.000 0.000 0.210 160 K C 1.069 177.697 176.600 0.046 0.000 1.047 160 K CA 1.868 58.170 56.287 0.026 0.000 0.932 160 K CB -0.185 32.316 32.500 0.002 0.000 0.716 160 K HN 0.701 nan 8.250 nan 0.000 0.439 161 S N -1.663 114.070 115.700 0.056 0.000 2.651 161 S HA 0.206 4.676 4.470 0.000 0.000 0.279 161 S C 0.170 174.856 174.600 0.143 0.000 1.148 161 S CA -0.681 57.571 58.200 0.087 0.000 0.837 161 S CB 1.264 64.509 63.200 0.075 0.000 1.138 161 S HN 0.212 nan 8.310 nan 0.000 0.478 162 D N 1.159 121.656 120.400 0.163 0.000 2.327 162 D HA -0.179 4.461 4.640 0.000 0.000 0.205 162 D C 1.484 177.875 176.300 0.151 0.000 1.036 162 D CA 2.445 56.583 54.000 0.229 0.000 0.897 162 D CB -0.075 40.809 40.800 0.141 0.000 1.117 162 D HN 0.697 nan 8.370 nan 0.000 0.471 163 E N -0.431 119.792 120.200 0.038 0.000 2.204 163 E HA -0.170 4.180 4.350 0.000 0.000 0.194 163 E C 1.907 178.518 176.600 0.019 0.000 0.989 163 E CA 0.430 56.814 56.400 -0.026 0.000 0.824 163 E CB -0.033 29.654 29.700 -0.021 0.000 0.756 163 E HN 0.335 nan 8.360 nan 0.000 0.477 164 E N 1.002 121.231 120.200 0.049 0.000 2.209 164 E HA -0.123 4.227 4.350 0.000 0.000 0.196 164 E C 1.180 177.782 176.600 0.004 0.000 0.993 164 E CA 0.970 57.363 56.400 -0.012 0.000 0.819 164 E CB -0.109 29.554 29.700 -0.061 0.000 0.745 164 E HN 0.229 nan 8.360 nan 0.000 0.477 165 G N -0.244 108.633 108.800 0.127 0.000 2.873 165 G HA2 0.098 4.058 3.960 0.000 0.000 0.170 165 G HA3 0.098 4.058 3.960 0.000 0.000 0.170 165 G C 0.414 175.434 174.900 0.200 0.000 1.608 165 G CA 0.591 45.847 45.100 0.261 0.000 1.084 165 G HN 0.260 nan 8.290 nan 0.000 0.563 166 R N -1.442 119.289 120.500 0.385 0.000 1.206 166 R HA -0.355 3.985 4.340 0.000 0.000 0.020 166 R C 2.359 178.628 176.300 -0.052 0.000 0.960 166 R CA 1.944 58.056 56.100 0.020 0.000 1.963 166 R CB -1.919 28.214 30.300 -0.278 0.000 0.163 166 R HN 0.734 nan 8.270 nan 0.000 0.724 167 A N 1.473 124.262 122.820 -0.052 0.000 1.917 167 A HA -0.195 4.125 4.320 0.000 0.000 0.219 167 A C 2.308 179.871 177.584 -0.034 0.000 1.182 167 A CA 2.593 54.590 52.037 -0.066 0.000 0.633 167 A CB -0.591 18.401 19.000 -0.014 0.000 0.819 167 A HN 0.368 nan 8.150 nan 0.000 0.448 168 L N -1.076 120.188 121.223 0.068 0.000 1.961 168 L HA -0.114 4.226 4.340 0.000 0.000 0.210 168 L C 2.392 179.330 176.870 0.114 0.000 1.072 168 L CA 1.755 56.688 54.840 0.154 0.000 0.749 168 L CB -1.467 40.728 42.059 0.226 0.000 0.889 168 L HN 0.277 nan 8.230 nan 0.000 0.432 169 L N 0.316 121.626 121.223 0.145 0.000 1.989 169 L HA -0.099 4.241 4.340 0.000 0.000 0.211 169 L C 1.914 178.437 176.870 -0.578 0.000 1.071 169 L CA 1.047 55.950 54.840 0.104 0.000 0.749 169 L CB -0.837 41.437 42.059 0.359 0.000 0.890 169 L HN 0.406 nan 8.230 nan 0.000 0.431 170 A N 0.077 122.610 122.820 -0.479 0.000 3.051 170 A HA 0.414 4.734 4.320 0.000 0.000 0.275 170 A C 0.788 178.067 177.584 -0.508 0.000 1.900 170 A CA 0.888 52.565 52.037 -0.599 0.000 1.496 170 A CB -0.682 17.949 19.000 -0.616 0.000 1.013 170 A HN 0.458 nan 8.150 nan 0.000 0.611 171 A N 0.325 122.699 122.820 -0.744 0.000 2.504 171 A HA 0.485 4.805 4.320 0.000 0.000 0.233 171 A C 0.250 177.729 177.584 -0.175 0.000 1.079 171 A CA 0.517 52.315 52.037 -0.399 0.000 1.080 171 A CB -0.316 18.573 19.000 -0.185 0.000 1.144 171 A HN 1.376 nan 8.150 nan 0.000 0.491 172 F N -1.028 119.034 119.950 0.187 0.000 2.065 172 F HA 0.180 4.707 4.527 0.000 0.000 0.343 172 F C -0.056 175.924 175.800 0.301 0.000 0.923 172 F CA -0.113 58.059 58.000 0.288 0.000 1.107 172 F CB -0.520 38.715 39.000 0.392 0.000 1.331 172 F HN 0.016 nan 8.300 nan 0.000 0.578 173 D N 3.518 124.177 120.400 0.431 0.000 2.518 173 D HA -0.162 4.479 4.640 0.000 0.000 0.270 173 D C 0.556 177.006 176.300 0.250 0.000 1.338 173 D CA 0.134 54.370 54.000 0.394 0.000 0.983 173 D CB 0.256 41.281 40.800 0.375 0.000 1.126 173 D HN 0.239 nan 8.370 nan 0.000 0.543 174 F N 1.447 121.499 119.950 0.170 0.000 2.502 174 F HA 0.068 4.595 4.527 0.000 0.000 0.298 174 F C -0.984 174.916 175.800 0.166 0.000 1.111 174 F CA -0.257 57.822 58.000 0.132 0.000 1.445 174 F CB -0.376 38.684 39.000 0.100 0.000 1.081 174 F HN 0.292 nan 8.300 nan 0.000 0.558 175 P HA 0.252 nan 4.420 nan 0.000 0.305 175 P C -0.609 176.880 177.300 0.315 0.000 1.387 175 P CA -0.099 63.205 63.100 0.339 0.000 0.903 175 P CB 1.726 33.647 31.700 0.370 0.000 0.979 176 F N 1.839 121.821 119.950 0.053 0.000 3.301 176 F HA 0.160 4.687 4.527 0.000 0.000 0.381 176 F C 0.201 175.948 175.800 -0.089 0.000 1.186 176 F CA 0.042 58.023 58.000 -0.032 0.000 0.840 176 F CB 0.467 39.433 39.000 -0.056 0.000 1.710 176 F HN 0.400 nan 8.300 nan 0.000 0.489 177 R N 2.359 122.900 120.500 0.068 0.000 3.337 177 R HA -0.174 4.166 4.340 0.000 0.000 0.490 177 R C -1.326 174.994 176.300 0.034 0.000 0.830 177 R CA 1.251 57.345 56.100 -0.010 0.000 1.485 177 R CB -0.590 29.657 30.300 -0.088 0.000 2.108 177 R HN 0.494 nan 8.270 nan 0.000 0.519 178 K N 0.000 120.397 120.400 -0.005 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 178 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543