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 1w55_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEMSLIMLAA GNSTRFNTKV KKQFLRLGND PLWLYATKNL SSFYPFKKIV DATA SEQUENCE VTSSNITYMK KFTKNYEFIE GGDTRAESLK KALELIDSEF VMVSDVARVL DATA SEQUENCE VSKNLFDRLI ENLDKADCIT PALKVADTTL FDNEALQREK IKLIQTPQIS DATA SEQUENCE KTKLLKKALD QNLEFTDDST AIAAMGGKIW FVEGEENARK LTFKEDLKKL DATA SEQUENCE DLPTPSFEIF TGNGFDVHEF GENRPLLLAG VQIHPTMGLK AHSDGDVLAH DATA SEQUENCE SLTDAILGAA GLGDIGELYP DTDMKFKNAN SMELLKQAYD KVREIGFELI DATA SEQUENCE NIDICVMAQS PKLKDFKQAM QSNIAHTLDL DEFRINVKAT TTEKLGFIGR DATA SEQUENCE KEGMAVLSSV NLKYFDWTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.764 174.600 0.273 0.000 1.055 2 S CA 0.000 58.328 58.200 0.214 0.000 1.107 2 S CB 0.000 63.302 63.200 0.170 0.000 0.593 3 E N 0.558 120.913 120.200 0.259 0.000 2.232 3 E HA 0.561 4.910 4.350 -0.000 0.000 0.265 3 E C -1.074 175.734 176.600 0.347 0.000 1.001 3 E CA -0.454 56.117 56.400 0.285 0.000 0.870 3 E CB 1.773 31.596 29.700 0.205 0.000 1.175 3 E HN 0.503 nan 8.360 nan 0.000 0.407 4 M N 1.000 120.824 119.600 0.374 0.000 2.393 4 M HA 0.308 4.788 4.480 -0.000 0.000 0.299 4 M C -1.161 175.429 176.300 0.484 0.000 1.103 4 M CA -0.225 55.291 55.300 0.359 0.000 0.910 4 M CB 1.894 34.569 32.600 0.124 0.000 1.659 4 M HN 0.304 nan 8.290 nan 0.000 0.445 5 S N 2.782 118.705 115.700 0.371 0.000 2.747 5 S HA 0.804 5.274 4.470 -0.000 0.000 0.300 5 S C -1.505 173.150 174.600 0.092 0.000 1.121 5 S CA -0.737 57.642 58.200 0.298 0.000 0.995 5 S CB 1.831 65.113 63.200 0.137 0.000 1.113 5 S HN 0.671 nan 8.310 nan 0.000 0.547 6 L N 1.636 122.712 121.223 -0.245 0.000 2.381 6 L HA 0.649 4.989 4.340 -0.000 0.000 0.274 6 L C -1.660 175.021 176.870 -0.315 0.000 0.988 6 L CA -0.258 54.249 54.840 -0.555 0.000 0.824 6 L CB 0.976 42.241 42.059 -1.323 0.000 1.263 6 L HN 0.612 nan 8.230 nan 0.000 0.410 7 I N 6.046 126.477 120.570 -0.231 0.000 2.355 7 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 7 I C -0.590 175.416 176.117 -0.184 0.000 0.999 7 I CA -0.534 60.658 61.300 -0.179 0.000 1.163 7 I CB 1.581 39.516 38.000 -0.108 0.000 1.316 7 I HN 0.469 nan 8.210 nan 0.000 0.454 8 M N 7.350 126.825 119.600 -0.208 0.000 2.113 8 M HA 0.402 4.881 4.480 -0.000 0.000 0.352 8 M C -0.520 175.704 176.300 -0.127 0.000 1.170 8 M CA -0.477 54.718 55.300 -0.175 0.000 1.053 8 M CB 1.153 33.626 32.600 -0.212 0.000 1.601 8 M HN 0.402 nan 8.290 nan 0.000 0.459 9 L N 3.192 124.356 121.223 -0.099 0.000 2.261 9 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 9 L C 0.705 177.522 176.870 -0.089 0.000 1.059 9 L CA -0.255 54.536 54.840 -0.083 0.000 0.816 9 L CB 0.784 42.804 42.059 -0.065 0.000 1.191 9 L HN 0.913 nan 8.230 nan 0.000 0.431 10 A N 2.649 125.410 122.820 -0.098 0.000 2.630 10 A HA 0.669 4.989 4.320 -0.000 0.000 0.287 10 A C 0.490 177.983 177.584 -0.151 0.000 1.040 10 A CA 0.125 52.086 52.037 -0.127 0.000 0.971 10 A CB 0.397 19.322 19.000 -0.124 0.000 1.241 10 A HN 0.629 nan 8.150 nan 0.000 0.558 11 A N -0.558 122.196 122.820 -0.110 0.000 2.247 11 A HA 0.832 5.152 4.320 -0.000 0.000 0.313 11 A C 0.967 178.498 177.584 -0.088 0.000 1.109 11 A CA 0.093 52.073 52.037 -0.094 0.000 0.890 11 A CB -0.148 18.815 19.000 -0.061 0.000 1.239 11 A HN 2.155 nan 8.150 nan 0.000 0.506 12 G N -0.589 108.171 108.800 -0.067 0.000 2.787 12 G HA2 0.057 4.017 3.960 -0.000 0.000 0.685 12 G HA3 0.057 4.017 3.960 -0.000 0.000 0.685 12 G C -0.689 174.173 174.900 -0.064 0.000 1.437 12 G CA 0.054 45.120 45.100 -0.056 0.000 0.872 12 G HN 1.580 nan 8.290 nan 0.000 0.566 13 N N -0.317 118.357 118.700 -0.044 0.000 2.617 13 N HA 0.519 5.258 4.740 -0.000 0.000 0.263 13 N C -0.242 175.253 175.510 -0.025 0.000 1.074 13 N CA 0.091 53.120 53.050 -0.035 0.000 0.841 13 N CB 1.518 39.998 38.487 -0.012 0.000 1.221 13 N HN 0.667 nan 8.380 nan 0.000 0.529 14 S N 1.060 116.739 115.700 -0.036 0.000 2.545 14 S HA 0.192 4.662 4.470 -0.000 0.000 0.275 14 S C 0.925 175.535 174.600 0.017 0.000 1.299 14 S CA -0.240 57.946 58.200 -0.022 0.000 1.048 14 S CB 0.602 63.770 63.200 -0.052 0.000 0.938 14 S HN 0.589 nan 8.310 nan 0.000 0.496 15 T N 3.820 118.385 114.554 0.019 0.000 3.081 15 T HA 0.064 4.413 4.350 -0.000 0.000 0.250 15 T C 1.821 176.547 174.700 0.044 0.000 1.100 15 T CA 0.037 62.157 62.100 0.034 0.000 1.038 15 T CB 0.009 68.889 68.868 0.020 0.000 0.962 15 T HN 0.435 nan 8.240 nan 0.000 0.516 16 R N 0.720 121.239 120.500 0.032 0.000 2.103 16 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 16 R C 1.881 178.226 176.300 0.075 0.000 1.142 16 R CA 1.627 57.745 56.100 0.030 0.000 0.960 16 R CB -0.435 29.814 30.300 -0.084 0.000 0.858 16 R HN 0.471 nan 8.270 nan 0.000 0.439 17 F N 0.612 120.515 119.950 -0.079 0.000 2.220 17 F HA 0.165 4.691 4.527 -0.000 0.000 0.290 17 F C 0.154 175.952 175.800 -0.005 0.000 1.080 17 F CA -0.035 57.938 58.000 -0.044 0.000 1.318 17 F CB -0.145 38.800 39.000 -0.091 0.000 1.063 17 F HN -0.119 nan 8.300 nan 0.000 0.498 18 N N 1.840 120.639 118.700 0.166 0.000 2.365 18 N HA -0.011 4.728 4.740 -0.000 0.000 0.265 18 N C 0.336 175.798 175.510 -0.081 0.000 1.288 18 N CA 0.752 53.882 53.050 0.132 0.000 0.869 18 N CB 0.578 39.142 38.487 0.128 0.000 1.071 18 N HN 0.333 nan 8.380 nan 0.000 0.480 19 T N 1.092 115.555 114.554 -0.151 0.000 4.893 19 T HA 0.027 4.376 4.350 -0.000 0.000 0.358 19 T C 1.364 176.015 174.700 -0.082 0.000 1.100 19 T CA 0.010 62.030 62.100 -0.133 0.000 0.912 19 T CB 0.143 68.906 68.868 -0.175 0.000 1.794 19 T HN 0.307 nan 8.240 nan 0.000 0.457 20 K N -0.096 120.225 120.400 -0.133 0.000 2.305 20 K HA 0.219 4.539 4.320 -0.000 0.000 0.199 20 K C 0.517 177.070 176.600 -0.079 0.000 1.047 20 K CA 0.012 56.230 56.287 -0.114 0.000 0.976 20 K CB -0.431 31.968 32.500 -0.168 0.000 0.765 20 K HN 0.337 nan 8.250 nan 0.000 0.474 21 V N 2.404 122.264 119.914 -0.089 0.000 2.530 21 V HA 0.134 4.254 4.120 -0.000 0.000 0.282 21 V C -0.636 175.556 176.094 0.163 0.000 1.048 21 V CA -0.524 61.791 62.300 0.024 0.000 0.997 21 V CB 0.656 32.475 31.823 -0.008 0.000 0.987 21 V HN 0.190 nan 8.190 nan 0.000 0.477 22 K N 5.654 126.149 120.400 0.158 0.000 2.368 22 K HA 0.135 4.455 4.320 -0.000 0.000 0.282 22 K C 1.215 177.782 176.600 -0.055 0.000 1.035 22 K CA -0.016 56.322 56.287 0.084 0.000 0.973 22 K CB 0.859 33.426 32.500 0.113 0.000 0.957 22 K HN 0.797 nan 8.250 nan 0.000 0.474 23 K N 2.853 123.087 120.400 -0.277 0.000 2.209 23 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 23 K C 1.279 177.620 176.600 -0.432 0.000 1.048 23 K CA 1.318 57.260 56.287 -0.575 0.000 0.940 23 K CB 0.128 31.972 32.500 -1.094 0.000 0.729 23 K HN 0.522 nan 8.250 nan 0.000 0.451 24 Q N 0.316 119.837 119.800 -0.465 0.000 2.369 24 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 24 Q C 0.930 176.685 176.000 -0.408 0.000 0.963 24 Q CA 1.065 56.579 55.803 -0.482 0.000 0.894 24 Q CB -0.257 28.098 28.738 -0.638 0.000 0.965 24 Q HN 0.555 nan 8.270 nan 0.000 0.475 25 F N 0.762 120.734 119.950 0.036 0.000 2.653 25 F HA 0.318 4.844 4.527 -0.000 0.000 0.304 25 F C 0.547 176.330 175.800 -0.028 0.000 1.092 25 F CA -0.787 57.236 58.000 0.039 0.000 1.279 25 F CB 0.491 39.552 39.000 0.102 0.000 1.044 25 F HN -0.155 nan 8.300 nan 0.000 0.564 26 L N 1.349 122.599 121.223 0.046 0.000 2.525 26 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 26 L C 0.581 177.440 176.870 -0.019 0.000 1.218 26 L CA -0.075 54.794 54.840 0.048 0.000 0.878 26 L CB 0.193 42.121 42.059 -0.217 0.000 1.127 26 L HN 0.024 nan 8.230 nan 0.000 0.492 27 R N 3.366 123.907 120.500 0.068 0.000 2.265 27 R HA 0.474 4.813 4.340 -0.000 0.000 0.314 27 R C -1.048 175.289 176.300 0.061 0.000 1.053 27 R CA -0.055 55.967 56.100 -0.130 0.000 0.931 27 R CB 0.406 30.378 30.300 -0.546 0.000 1.024 27 R HN 0.461 nan 8.270 nan 0.000 0.457 28 L N 4.989 126.153 121.223 -0.098 0.000 2.318 28 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 28 L C 1.117 177.928 176.870 -0.097 0.000 1.008 28 L CA -0.413 54.337 54.840 -0.150 0.000 0.846 28 L CB 1.262 42.982 42.059 -0.564 0.000 1.220 28 L HN 0.939 nan 8.230 nan 0.000 0.423 29 G N 3.473 112.241 108.800 -0.054 0.000 2.583 29 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.292 29 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.292 29 G C 0.705 175.589 174.900 -0.027 0.000 1.203 29 G CA 0.536 45.626 45.100 -0.018 0.000 0.987 29 G HN 0.644 nan 8.290 nan 0.000 0.554 30 N N 2.087 120.807 118.700 0.032 0.000 2.422 30 N HA 0.144 4.883 4.740 -0.000 0.000 0.181 30 N C -0.088 175.428 175.510 0.010 0.000 1.080 30 N CA 0.881 53.971 53.050 0.066 0.000 0.893 30 N CB 0.024 38.586 38.487 0.125 0.000 0.973 30 N HN 0.472 nan 8.380 nan 0.000 0.456 31 D N 0.685 121.072 120.400 -0.021 0.000 2.163 31 D HA 0.274 4.914 4.640 -0.000 0.000 0.248 31 D C -2.320 173.871 176.300 -0.182 0.000 1.035 31 D CA -1.666 52.296 54.000 -0.063 0.000 0.872 31 D CB 1.830 42.621 40.800 -0.015 0.000 1.183 31 D HN 0.026 nan 8.370 nan 0.000 0.445 32 P HA 0.011 nan 4.420 nan 0.000 0.269 32 P C 1.154 178.230 177.300 -0.373 0.000 1.215 32 P CA -0.366 62.547 63.100 -0.312 0.000 0.780 32 P CB 1.155 32.635 31.700 -0.366 0.000 0.898 33 L N 3.348 124.426 121.223 -0.242 0.000 2.043 33 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 33 L C 2.289 179.062 176.870 -0.162 0.000 1.075 33 L CA 1.723 56.435 54.840 -0.214 0.000 0.752 33 L CB -0.843 41.067 42.059 -0.249 0.000 0.891 33 L HN 0.503 nan 8.230 nan 0.000 0.432 34 W N -0.662 120.535 121.300 -0.173 0.000 2.363 34 W HA -0.214 4.446 4.660 -0.000 0.000 0.296 34 W C 1.926 178.396 176.519 -0.082 0.000 1.212 34 W CA 0.700 57.951 57.345 -0.156 0.000 1.260 34 W CB -1.009 28.333 29.460 -0.196 0.000 1.131 34 W HN 0.261 nan 8.180 nan 0.000 0.530 35 L N 0.597 121.167 121.223 -1.088 0.000 2.072 35 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 35 L C 2.752 179.408 176.870 -0.356 0.000 1.079 35 L CA 1.786 56.057 54.840 -0.948 0.000 0.752 35 L CB -1.601 39.679 42.059 -1.298 0.000 0.906 35 L HN 0.033 nan 8.230 nan 0.000 0.436 36 Y N 0.229 120.300 120.300 -0.382 0.000 2.114 36 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 36 Y C 2.421 178.207 175.900 -0.191 0.000 1.165 36 Y CA 2.341 60.302 58.100 -0.231 0.000 1.148 36 Y CB -0.391 37.950 38.460 -0.198 0.000 0.972 36 Y HN 0.276 nan 8.280 nan 0.000 0.504 37 A N -0.879 121.962 122.820 0.035 0.000 1.902 37 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 37 A C 2.198 179.686 177.584 -0.161 0.000 1.181 37 A CA 2.266 54.284 52.037 -0.032 0.000 0.623 37 A CB -1.303 17.685 19.000 -0.019 0.000 0.818 37 A HN 0.521 nan 8.150 nan 0.000 0.443 38 T N -0.039 114.407 114.554 -0.180 0.000 2.737 38 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 38 T C 1.940 176.484 174.700 -0.259 0.000 1.038 38 T CA 1.615 63.548 62.100 -0.277 0.000 1.144 38 T CB -0.188 68.446 68.868 -0.390 0.000 0.866 38 T HN 0.512 nan 8.240 nan 0.000 0.434 39 K N 0.973 121.250 120.400 -0.205 0.000 2.032 39 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 39 K C 2.395 178.803 176.600 -0.320 0.000 1.048 39 K CA 1.568 57.743 56.287 -0.187 0.000 0.927 39 K CB -0.263 32.103 32.500 -0.222 0.000 0.712 39 K HN 0.202 nan 8.250 nan 0.000 0.441 40 N N 0.931 119.369 118.700 -0.436 0.000 2.018 40 N HA -0.200 4.539 4.740 -0.000 0.000 0.196 40 N C 1.636 176.609 175.510 -0.896 0.000 1.043 40 N CA 1.296 54.014 53.050 -0.554 0.000 0.856 40 N CB -0.193 38.047 38.487 -0.411 0.000 1.042 40 N HN -0.031 nan 8.380 nan 0.000 0.423 41 L N 0.289 121.123 121.223 -0.647 0.000 2.056 41 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 41 L C 2.500 179.182 176.870 -0.313 0.000 1.078 41 L CA 1.499 55.982 54.840 -0.594 0.000 0.749 41 L CB -1.458 40.468 42.059 -0.222 0.000 0.901 41 L HN 0.302 nan 8.230 nan 0.000 0.433 42 S N -1.074 114.519 115.700 -0.177 0.000 2.400 42 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 42 S C 2.224 176.834 174.600 0.016 0.000 1.025 42 S CA 1.565 59.816 58.200 0.085 0.000 0.993 42 S CB -0.335 62.907 63.200 0.070 0.000 0.808 42 S HN 0.655 nan 8.310 nan 0.000 0.478 43 S N -0.182 115.395 115.700 -0.204 0.000 2.507 43 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 43 S C 1.456 176.035 174.600 -0.035 0.000 0.988 43 S CA 0.369 58.482 58.200 -0.145 0.000 0.944 43 S CB -0.914 62.180 63.200 -0.177 0.000 0.762 43 S HN 0.704 nan 8.310 nan 0.000 0.526 44 F N -0.243 119.569 119.950 -0.229 0.000 2.615 44 F HA 0.344 4.871 4.527 -0.000 0.000 0.297 44 F C 0.805 176.296 175.800 -0.514 0.000 1.124 44 F CA -0.394 57.280 58.000 -0.543 0.000 1.451 44 F CB 0.217 38.519 39.000 -1.163 0.000 1.103 44 F HN 0.285 nan 8.300 nan 0.000 0.569 45 Y N 0.457 120.538 120.300 -0.364 0.000 2.521 45 Y HA 0.256 4.805 4.550 -0.000 0.000 0.328 45 Y C -2.742 172.884 175.900 -0.457 0.000 1.151 45 Y CA -2.398 55.413 58.100 -0.483 0.000 1.054 45 Y CB 1.684 39.698 38.460 -0.744 0.000 1.338 45 Y HN -0.303 nan 8.280 nan 0.000 0.453 46 P HA 0.183 nan 4.420 nan 0.000 0.231 46 P C -0.792 176.357 177.300 -0.250 0.000 1.811 46 P CA 0.317 63.169 63.100 -0.414 0.000 1.051 46 P CB -0.959 30.500 31.700 -0.402 0.000 1.951 47 F N 1.357 121.424 119.950 0.194 0.000 2.602 47 F HA 0.029 4.556 4.527 -0.000 0.000 0.367 47 F C 2.208 178.097 175.800 0.149 0.000 1.126 47 F CA 0.212 58.386 58.000 0.290 0.000 1.321 47 F CB 0.645 39.786 39.000 0.235 0.000 1.094 47 F HN 0.127 nan 8.300 nan 0.000 0.594 48 K N 1.554 122.161 120.400 0.346 0.000 2.097 48 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 48 K C 0.344 177.046 176.600 0.169 0.000 1.049 48 K CA 1.397 57.805 56.287 0.202 0.000 0.933 48 K CB 0.159 32.766 32.500 0.178 0.000 0.717 48 K HN 0.600 nan 8.250 nan 0.000 0.442 49 K N 0.029 120.543 120.400 0.191 0.000 2.546 49 K HA 0.345 4.665 4.320 -0.000 0.000 0.264 49 K C -1.679 174.970 176.600 0.082 0.000 0.937 49 K CA -0.572 55.785 56.287 0.117 0.000 0.833 49 K CB 1.551 34.095 32.500 0.073 0.000 1.378 49 K HN -0.083 nan 8.250 nan 0.000 0.432 50 I N 3.357 123.954 120.570 0.045 0.000 2.410 50 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 50 I C -0.785 175.264 176.117 -0.115 0.000 1.009 50 I CA -1.048 60.211 61.300 -0.068 0.000 1.111 50 I CB 1.948 39.944 38.000 -0.007 0.000 1.262 50 I HN 0.164 nan 8.210 nan 0.000 0.443 51 V N 6.945 126.748 119.914 -0.186 0.000 2.513 51 V HA 0.501 4.620 4.120 -0.000 0.000 0.299 51 V C -0.182 175.753 176.094 -0.266 0.000 1.035 51 V CA -0.731 61.452 62.300 -0.194 0.000 0.889 51 V CB 2.228 33.981 31.823 -0.115 0.000 0.988 51 V HN 0.390 nan 8.190 nan 0.000 0.440 52 V N 3.315 123.036 119.914 -0.321 0.000 2.444 52 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 52 V C 0.333 176.367 176.094 -0.100 0.000 1.022 52 V CA -0.564 61.583 62.300 -0.256 0.000 0.850 52 V CB 2.082 33.700 31.823 -0.342 0.000 0.992 52 V HN 1.030 nan 8.190 nan 0.000 0.426 53 T N 1.490 116.000 114.554 -0.074 0.000 2.897 53 T HA 0.654 5.003 4.350 -0.000 0.000 0.294 53 T C -0.082 174.594 174.700 -0.040 0.000 1.004 53 T CA -0.416 61.663 62.100 -0.035 0.000 1.106 53 T CB 1.551 70.391 68.868 -0.045 0.000 0.949 53 T HN 0.711 nan 8.240 nan 0.000 0.520 54 S N 0.799 116.487 115.700 -0.020 0.000 2.537 54 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 54 S C 0.380 174.951 174.600 -0.047 0.000 1.142 54 S CA -0.800 57.362 58.200 -0.063 0.000 0.870 54 S CB 1.747 64.913 63.200 -0.057 0.000 1.112 54 S HN 0.698 nan 8.310 nan 0.000 0.466 55 S N 2.479 118.146 115.700 -0.056 0.000 2.540 55 S HA 0.303 4.772 4.470 -0.000 0.000 0.218 55 S C 0.029 174.628 174.600 -0.000 0.000 0.977 55 S CA -0.335 57.851 58.200 -0.023 0.000 0.918 55 S CB -0.209 62.979 63.200 -0.020 0.000 0.806 55 S HN 0.711 nan 8.310 nan 0.000 0.496 56 N N 0.946 119.642 118.700 -0.006 0.000 2.687 56 N HA 0.307 5.047 4.740 -0.000 0.000 0.275 56 N C 0.219 175.697 175.510 -0.054 0.000 1.789 56 N CA 0.016 53.086 53.050 0.034 0.000 0.806 56 N CB 0.743 39.345 38.487 0.191 0.000 1.256 56 N HN 0.187 nan 8.380 nan 0.000 0.500 57 I N 0.401 120.913 120.570 -0.097 0.000 2.179 57 I HA -0.243 3.926 4.170 -0.000 0.000 0.242 57 I C 2.174 178.158 176.117 -0.222 0.000 1.088 57 I CA 1.438 62.610 61.300 -0.214 0.000 1.357 57 I CB -0.201 37.742 38.000 -0.096 0.000 1.051 57 I HN 0.209 nan 8.210 nan 0.000 0.409 58 T N 0.078 114.587 114.554 -0.074 0.000 2.652 58 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 58 T C 1.809 176.534 174.700 0.042 0.000 1.039 58 T CA 1.796 63.886 62.100 -0.018 0.000 1.153 58 T CB -0.516 68.365 68.868 0.021 0.000 0.863 58 T HN 0.302 nan 8.240 nan 0.000 0.428 59 Y N 1.436 121.703 120.300 -0.055 0.000 2.145 59 Y HA -0.031 4.519 4.550 -0.000 0.000 0.286 59 Y C 2.360 178.355 175.900 0.159 0.000 1.145 59 Y CA 1.109 59.233 58.100 0.040 0.000 1.148 59 Y CB -0.519 37.925 38.460 -0.026 0.000 0.981 59 Y HN 0.152 nan 8.280 nan 0.000 0.507 60 M N -0.304 119.196 119.600 -0.167 0.000 2.159 60 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 60 M C 2.061 178.227 176.300 -0.223 0.000 1.063 60 M CA 1.673 56.770 55.300 -0.338 0.000 1.110 60 M CB -0.320 31.671 32.600 -1.015 0.000 1.374 60 M HN 0.102 nan 8.290 nan 0.000 0.411 61 K N 0.441 120.576 120.400 -0.441 0.000 2.280 61 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 61 K C 1.569 178.192 176.600 0.038 0.000 1.047 61 K CA 0.999 57.153 56.287 -0.223 0.000 0.942 61 K CB -0.013 32.376 32.500 -0.184 0.000 0.739 61 K HN 0.315 nan 8.250 nan 0.000 0.457 62 K N -0.549 119.885 120.400 0.056 0.000 2.555 62 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 62 K C 0.815 177.343 176.600 -0.121 0.000 1.032 62 K CA 0.662 56.929 56.287 -0.032 0.000 1.004 62 K CB 0.174 32.608 32.500 -0.109 0.000 0.804 62 K HN 0.078 nan 8.250 nan 0.000 0.496 63 F N -0.620 119.369 119.950 0.064 0.000 2.717 63 F HA 0.127 4.653 4.527 -0.000 0.000 0.297 63 F C 0.804 176.678 175.800 0.125 0.000 1.113 63 F CA -0.004 58.061 58.000 0.109 0.000 1.319 63 F CB 1.222 40.337 39.000 0.190 0.000 1.097 63 F HN -0.232 nan 8.300 nan 0.000 0.595 64 T N -0.512 114.237 114.554 0.325 0.000 2.827 64 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 64 T C -0.499 174.292 174.700 0.152 0.000 1.598 64 T CA -0.689 61.519 62.100 0.180 0.000 1.043 64 T CB 1.356 70.301 68.868 0.128 0.000 1.447 64 T HN 0.178 nan 8.240 nan 0.000 0.491 65 K N 1.319 121.733 120.400 0.022 0.000 2.413 65 K HA 0.315 4.635 4.320 -0.000 0.000 0.204 65 K C 0.500 177.061 176.600 -0.066 0.000 1.041 65 K CA -0.458 55.846 56.287 0.028 0.000 1.082 65 K CB 0.307 32.816 32.500 0.016 0.000 0.871 65 K HN 0.220 nan 8.250 nan 0.000 0.535 66 N N 0.615 119.148 118.700 -0.278 0.000 2.422 66 N HA 0.059 4.798 4.740 -0.000 0.000 0.181 66 N C -0.552 174.724 175.510 -0.391 0.000 1.080 66 N CA 0.469 53.262 53.050 -0.429 0.000 0.893 66 N CB 0.141 38.238 38.487 -0.651 0.000 0.973 66 N HN 0.282 nan 8.380 nan 0.000 0.456 67 Y N 0.242 120.527 120.300 -0.025 0.000 2.602 67 Y HA 0.406 4.956 4.550 -0.000 0.000 0.342 67 Y C 0.174 175.907 175.900 -0.279 0.000 1.029 67 Y CA -1.269 56.699 58.100 -0.220 0.000 1.080 67 Y CB 1.478 39.673 38.460 -0.442 0.000 1.284 67 Y HN -0.285 nan 8.280 nan 0.000 0.485 68 E N 1.578 121.713 120.200 -0.108 0.000 2.227 68 E HA 0.308 4.658 4.350 -0.000 0.000 0.282 68 E C -1.606 174.830 176.600 -0.272 0.000 1.015 68 E CA -0.447 55.897 56.400 -0.094 0.000 0.823 68 E CB 1.046 30.733 29.700 -0.021 0.000 1.081 68 E HN 0.342 nan 8.360 nan 0.000 0.396 69 F N 2.668 122.650 119.950 0.055 0.000 2.422 69 F HA 0.523 5.050 4.527 -0.000 0.000 0.333 69 F C 0.223 176.020 175.800 -0.006 0.000 1.095 69 F CA -0.746 57.259 58.000 0.008 0.000 1.038 69 F CB 1.142 40.138 39.000 -0.007 0.000 1.156 69 F HN 0.300 nan 8.300 nan 0.000 0.483 70 I N 1.689 122.348 120.570 0.149 0.000 2.722 70 I HA 0.304 4.473 4.170 -0.000 0.000 0.295 70 I C -0.917 175.233 176.117 0.055 0.000 1.161 70 I CA -0.838 60.509 61.300 0.078 0.000 1.032 70 I CB 1.792 39.811 38.000 0.032 0.000 1.244 70 I HN 0.517 nan 8.210 nan 0.000 0.421 71 E N 4.226 124.448 120.200 0.037 0.000 2.415 71 E HA 0.338 4.688 4.350 -0.000 0.000 0.263 71 E C 0.185 176.788 176.600 0.004 0.000 0.995 71 E CA 0.367 56.777 56.400 0.016 0.000 0.915 71 E CB 0.955 30.662 29.700 0.012 0.000 0.951 71 E HN 0.670 nan 8.360 nan 0.000 0.449 72 G N 2.418 111.214 108.800 -0.007 0.000 2.684 72 G HA2 0.446 4.405 3.960 -0.000 0.000 0.255 72 G HA3 0.446 4.405 3.960 -0.000 0.000 0.255 72 G C 0.260 175.153 174.900 -0.011 0.000 1.219 72 G CA -0.186 44.905 45.100 -0.015 0.000 0.901 72 G HN 0.617 nan 8.290 nan 0.000 0.548 73 G N -1.593 107.200 108.800 -0.012 0.000 2.971 73 G HA2 0.425 4.384 3.960 -0.000 0.000 0.235 73 G HA3 0.425 4.384 3.960 -0.000 0.000 0.235 73 G C 0.147 175.040 174.900 -0.012 0.000 1.351 73 G CA -0.165 44.930 45.100 -0.009 0.000 1.039 73 G HN 0.358 nan 8.290 nan 0.000 0.563 74 D N -0.472 119.921 120.400 -0.011 0.000 2.277 74 D HA 0.089 4.729 4.640 -0.000 0.000 0.208 74 D C 1.458 177.749 176.300 -0.015 0.000 0.962 74 D CA 1.360 55.353 54.000 -0.013 0.000 0.865 74 D CB 0.176 40.969 40.800 -0.012 0.000 0.939 74 D HN 0.466 nan 8.370 nan 0.000 0.510 75 T N -3.793 110.753 114.554 -0.013 0.000 2.901 75 T HA 0.373 4.723 4.350 -0.000 0.000 0.293 75 T C 0.878 175.574 174.700 -0.008 0.000 1.084 75 T CA -0.909 61.184 62.100 -0.012 0.000 1.008 75 T CB 2.861 71.722 68.868 -0.011 0.000 1.170 75 T HN -0.209 nan 8.240 nan 0.000 0.509 76 R N 0.412 120.908 120.500 -0.006 0.000 2.133 76 R HA -0.204 4.135 4.340 -0.000 0.000 0.245 76 R C 2.417 178.725 176.300 0.013 0.000 1.137 76 R CA 2.249 58.348 56.100 -0.002 0.000 0.947 76 R CB -1.071 29.232 30.300 0.004 0.000 0.865 76 R HN 0.828 nan 8.270 nan 0.000 0.437 77 A N 0.338 123.179 122.820 0.035 0.000 1.933 77 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 77 A C 2.023 179.630 177.584 0.038 0.000 1.175 77 A CA 1.596 53.669 52.037 0.061 0.000 0.628 77 A CB -0.501 18.566 19.000 0.111 0.000 0.814 77 A HN 0.602 nan 8.150 nan 0.000 0.444 78 E N -0.099 120.112 120.200 0.018 0.000 2.072 78 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 78 E C 2.177 178.779 176.600 0.003 0.000 0.985 78 E CA 1.175 57.581 56.400 0.010 0.000 0.801 78 E CB -0.034 29.666 29.700 0.001 0.000 0.750 78 E HN 0.586 nan 8.360 nan 0.000 0.452 79 S N 1.029 116.727 115.700 -0.004 0.000 2.370 79 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 79 S C 1.848 176.441 174.600 -0.012 0.000 1.033 79 S CA 1.021 59.214 58.200 -0.011 0.000 1.011 79 S CB -0.346 62.841 63.200 -0.022 0.000 0.852 79 S HN 0.235 nan 8.310 nan 0.000 0.457 80 L N 2.289 123.508 121.223 -0.007 0.000 2.017 80 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 80 L C 2.218 179.086 176.870 -0.002 0.000 1.073 80 L CA 1.958 56.793 54.840 -0.008 0.000 0.745 80 L CB -0.759 41.302 42.059 0.002 0.000 0.894 80 L HN 0.219 nan 8.230 nan 0.000 0.432 81 K N -0.437 119.969 120.400 0.010 0.000 2.063 81 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 81 K C 2.114 178.717 176.600 0.004 0.000 1.048 81 K CA 1.847 58.141 56.287 0.012 0.000 0.928 81 K CB -0.095 32.418 32.500 0.022 0.000 0.713 81 K HN 0.345 nan 8.250 nan 0.000 0.442 82 K N 0.010 120.411 120.400 0.002 0.000 2.057 82 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 82 K C 2.183 178.781 176.600 -0.003 0.000 1.049 82 K CA 1.287 57.574 56.287 0.001 0.000 0.931 82 K CB -0.160 32.341 32.500 0.002 0.000 0.714 82 K HN 0.232 nan 8.250 nan 0.000 0.440 83 A N 1.255 124.069 122.820 -0.010 0.000 1.969 83 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 83 A C 2.071 179.645 177.584 -0.017 0.000 1.169 83 A CA 1.070 53.096 52.037 -0.019 0.000 0.635 83 A CB -0.563 18.416 19.000 -0.035 0.000 0.810 83 A HN 0.158 nan 8.150 nan 0.000 0.445 84 L N -0.325 120.890 121.223 -0.013 0.000 2.191 84 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 84 L C 2.160 179.027 176.870 -0.006 0.000 1.103 84 L CA 0.931 55.765 54.840 -0.011 0.000 0.769 84 L CB -0.404 41.650 42.059 -0.009 0.000 0.908 84 L HN 0.307 nan 8.230 nan 0.000 0.438 85 E N -0.192 120.007 120.200 -0.003 0.000 2.401 85 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 85 E C 1.853 178.454 176.600 0.002 0.000 1.023 85 E CA 0.750 57.150 56.400 -0.000 0.000 0.859 85 E CB 0.050 29.751 29.700 0.002 0.000 0.780 85 E HN 0.318 nan 8.360 nan 0.000 0.523 86 L N 0.188 121.412 121.223 0.001 0.000 2.529 86 L HA 0.077 4.417 4.340 -0.000 0.000 0.223 86 L C 0.542 177.417 176.870 0.008 0.000 1.113 86 L CA 0.301 55.144 54.840 0.005 0.000 0.861 86 L CB 0.172 42.231 42.059 0.001 0.000 1.012 86 L HN -0.059 nan 8.230 nan 0.000 0.461 87 I N 0.254 120.826 120.570 0.005 0.000 2.359 87 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 87 I C 0.412 176.534 176.117 0.008 0.000 0.987 87 I CA -0.252 61.055 61.300 0.011 0.000 1.225 87 I CB 1.236 39.240 38.000 0.008 0.000 1.366 87 I HN 0.134 nan 8.210 nan 0.000 0.466 88 D N 1.550 121.959 120.400 0.016 0.000 2.527 88 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 88 D C 0.439 176.744 176.300 0.008 0.000 1.217 88 D CA -0.218 53.786 54.000 0.007 0.000 0.819 88 D CB 0.172 40.977 40.800 0.008 0.000 1.061 88 D HN 0.362 nan 8.370 nan 0.000 0.515 89 S N -0.577 115.140 115.700 0.029 0.000 2.617 89 S HA 0.163 4.632 4.470 -0.000 0.000 0.269 89 S C 1.163 175.750 174.600 -0.022 0.000 1.292 89 S CA -0.644 57.581 58.200 0.042 0.000 1.010 89 S CB 2.204 65.474 63.200 0.116 0.000 0.944 89 S HN 0.129 nan 8.310 nan 0.000 0.536 90 E N 0.534 120.688 120.200 -0.077 0.000 2.085 90 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 90 E C -0.581 175.700 176.600 -0.532 0.000 0.994 90 E CA 0.955 57.153 56.400 -0.338 0.000 0.801 90 E CB 0.034 29.456 29.700 -0.463 0.000 0.743 90 E HN 0.707 nan 8.360 nan 0.000 0.453 91 F N -0.745 119.213 119.950 0.015 0.000 2.538 91 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 91 F C -0.304 175.510 175.800 0.023 0.000 1.066 91 F CA -0.989 57.012 58.000 0.001 0.000 0.946 91 F CB 1.973 40.961 39.000 -0.020 0.000 1.199 91 F HN -0.316 nan 8.300 nan 0.000 0.473 92 V N 4.354 124.390 119.914 0.202 0.000 2.623 92 V HA 0.472 4.591 4.120 -0.000 0.000 0.304 92 V C -1.020 175.125 176.094 0.086 0.000 1.054 92 V CA -0.716 61.654 62.300 0.117 0.000 0.882 92 V CB 1.841 33.691 31.823 0.045 0.000 1.002 92 V HN 0.820 nan 8.190 nan 0.000 0.424 93 M N 7.052 126.696 119.600 0.074 0.000 2.188 93 M HA 0.669 5.149 4.480 -0.000 0.000 0.357 93 M C -1.548 174.724 176.300 -0.046 0.000 1.204 93 M CA -0.132 55.187 55.300 0.031 0.000 1.095 93 M CB 1.268 33.940 32.600 0.121 0.000 1.604 93 M HN 0.529 nan 8.290 nan 0.000 0.464 94 V N 3.642 123.536 119.914 -0.032 0.000 2.604 94 V HA 0.692 4.812 4.120 -0.000 0.000 0.305 94 V C -0.650 175.421 176.094 -0.040 0.000 1.043 94 V CA -0.576 61.693 62.300 -0.052 0.000 0.888 94 V CB 1.915 33.716 31.823 -0.037 0.000 0.995 94 V HN 0.897 nan 8.190 nan 0.000 0.429 95 S N 1.703 117.368 115.700 -0.059 0.000 2.536 95 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 95 S C -1.454 173.113 174.600 -0.055 0.000 1.134 95 S CA -0.768 57.407 58.200 -0.042 0.000 0.897 95 S CB 1.499 64.679 63.200 -0.033 0.000 1.094 95 S HN 0.803 nan 8.310 nan 0.000 0.473 96 D N 2.815 123.189 120.400 -0.043 0.000 2.425 96 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 96 D C 1.830 178.091 176.300 -0.065 0.000 1.147 96 D CA -0.058 53.908 54.000 -0.057 0.000 0.879 96 D CB 1.196 41.964 40.800 -0.052 0.000 1.179 96 D HN 0.402 nan 8.370 nan 0.000 0.456 97 V N 0.942 120.810 119.914 -0.076 0.000 2.594 97 V HA -0.176 3.944 4.120 -0.000 0.000 0.253 97 V C 1.949 177.989 176.094 -0.090 0.000 1.069 97 V CA 1.622 63.881 62.300 -0.069 0.000 1.082 97 V CB -0.963 30.835 31.823 -0.041 0.000 0.680 97 V HN 0.540 nan 8.190 nan 0.000 0.469 98 A N 0.250 123.001 122.820 -0.116 0.000 2.209 98 A HA 0.065 4.385 4.320 -0.000 0.000 0.212 98 A C 1.614 179.133 177.584 -0.109 0.000 1.158 98 A CA 0.341 52.288 52.037 -0.151 0.000 0.742 98 A CB -0.493 18.398 19.000 -0.182 0.000 0.790 98 A HN 0.633 nan 8.150 nan 0.000 0.472 99 R N 0.121 120.582 120.500 -0.066 0.000 2.593 99 R HA 0.305 4.645 4.340 -0.000 0.000 0.282 99 R C 0.374 176.669 176.300 -0.010 0.000 1.300 99 R CA -0.288 55.795 56.100 -0.029 0.000 1.221 99 R CB 0.702 31.000 30.300 -0.004 0.000 1.157 99 R HN 0.209 nan 8.270 nan 0.000 0.555 100 V N 2.278 122.181 119.914 -0.018 0.000 2.446 100 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 100 V C 1.439 177.591 176.094 0.097 0.000 1.039 100 V CA 1.119 63.430 62.300 0.018 0.000 1.045 100 V CB -0.056 31.735 31.823 -0.052 0.000 0.681 100 V HN 0.639 nan 8.190 nan 0.000 0.459 101 L N 0.756 122.029 121.223 0.085 0.000 2.912 101 L HA 0.247 4.586 4.340 -0.000 0.000 0.240 101 L C 0.071 177.029 176.870 0.146 0.000 1.262 101 L CA -0.310 54.609 54.840 0.130 0.000 1.058 101 L CB 0.370 42.487 42.059 0.096 0.000 1.383 101 L HN 0.096 nan 8.230 nan 0.000 0.512 102 V N 0.961 120.970 119.914 0.157 0.000 2.584 102 V HA -0.097 4.023 4.120 -0.000 0.000 0.303 102 V C 1.083 177.375 176.094 0.330 0.000 1.035 102 V CA 0.255 62.683 62.300 0.215 0.000 1.172 102 V CB 0.677 32.644 31.823 0.240 0.000 0.896 102 V HN 0.607 nan 8.190 nan 0.000 0.486 103 S N 4.420 120.247 115.700 0.212 0.000 2.617 103 S HA 0.306 4.776 4.470 -0.000 0.000 0.269 103 S C 0.936 175.434 174.600 -0.170 0.000 1.292 103 S CA -0.477 57.792 58.200 0.116 0.000 1.010 103 S CB 1.368 64.595 63.200 0.046 0.000 0.944 103 S HN 0.663 nan 8.310 nan 0.000 0.536 104 K N 1.946 122.023 120.400 -0.538 0.000 2.147 104 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 104 K C 1.864 178.236 176.600 -0.380 0.000 1.049 104 K CA 1.739 57.398 56.287 -1.046 0.000 0.936 104 K CB -0.684 31.391 32.500 -0.709 0.000 0.722 104 K HN 0.731 nan 8.250 nan 0.000 0.446 105 N N 0.359 118.950 118.700 -0.182 0.000 2.043 105 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 105 N C 1.709 177.202 175.510 -0.029 0.000 1.037 105 N CA 1.694 54.702 53.050 -0.071 0.000 0.851 105 N CB -0.204 38.262 38.487 -0.035 0.000 1.027 105 N HN 0.251 nan 8.380 nan 0.000 0.422 106 L N 0.760 121.980 121.223 -0.005 0.000 2.046 106 L HA -0.098 4.241 4.340 -0.000 0.000 0.208 106 L C 2.258 179.153 176.870 0.041 0.000 1.077 106 L CA 1.456 56.315 54.840 0.032 0.000 0.747 106 L CB -1.172 40.926 42.059 0.065 0.000 0.896 106 L HN 0.188 nan 8.230 nan 0.000 0.432 107 F N 0.537 120.423 119.950 -0.107 0.000 2.091 107 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 107 F C 2.147 177.893 175.800 -0.091 0.000 1.103 107 F CA 2.183 60.135 58.000 -0.080 0.000 1.228 107 F CB -0.357 38.548 39.000 -0.160 0.000 0.984 107 F HN 0.212 nan 8.300 nan 0.000 0.477 108 D N 0.078 120.507 120.400 0.050 0.000 2.117 108 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 108 D C 2.415 178.652 176.300 -0.104 0.000 0.987 108 D CA 1.074 55.061 54.000 -0.021 0.000 0.829 108 D CB -0.422 40.391 40.800 0.022 0.000 0.961 108 D HN 0.346 nan 8.370 nan 0.000 0.460 109 R N 0.096 120.557 120.500 -0.065 0.000 2.105 109 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 109 R C 2.462 178.723 176.300 -0.066 0.000 1.135 109 R CA 0.597 56.674 56.100 -0.039 0.000 0.967 109 R CB -0.263 30.038 30.300 0.001 0.000 0.861 109 R HN 0.256 nan 8.270 nan 0.000 0.442 110 L N -0.053 121.086 121.223 -0.141 0.000 2.095 110 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 110 L C 2.364 179.063 176.870 -0.285 0.000 1.080 110 L CA 0.601 55.336 54.840 -0.176 0.000 0.759 110 L CB -0.279 41.653 42.059 -0.213 0.000 0.914 110 L HN 0.126 nan 8.230 nan 0.000 0.439 111 I N 0.828 121.141 120.570 -0.428 0.000 2.226 111 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 111 I C 2.547 178.489 176.117 -0.291 0.000 1.100 111 I CA 1.651 62.682 61.300 -0.449 0.000 1.374 111 I CB -0.721 36.942 38.000 -0.561 0.000 1.057 111 I HN 0.490 nan 8.210 nan 0.000 0.413 112 E N -0.124 119.952 120.200 -0.207 0.000 2.409 112 E HA -0.173 4.176 4.350 -0.000 0.000 0.198 112 E C 0.973 177.456 176.600 -0.195 0.000 1.024 112 E CA 0.914 57.219 56.400 -0.158 0.000 0.861 112 E CB -0.261 29.380 29.700 -0.098 0.000 0.788 112 E HN 0.457 nan 8.360 nan 0.000 0.521 113 N N 0.359 118.923 118.700 -0.227 0.000 2.204 113 N HA 0.041 4.780 4.740 -0.000 0.000 0.219 113 N C 1.040 176.335 175.510 -0.359 0.000 1.151 113 N CA -0.107 52.740 53.050 -0.338 0.000 0.867 113 N CB 0.569 38.875 38.487 -0.301 0.000 1.043 113 N HN 0.136 nan 8.380 nan 0.000 0.516 114 L N 1.624 122.652 121.223 -0.324 0.000 2.051 114 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 114 L C 1.139 177.846 176.870 -0.273 0.000 1.076 114 L CA 1.933 56.553 54.840 -0.366 0.000 0.758 114 L CB -0.228 41.518 42.059 -0.521 0.000 0.890 114 L HN 0.069 nan 8.230 nan 0.000 0.433 115 D N -1.390 118.864 120.400 -0.244 0.000 2.340 115 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 115 D C 1.829 178.015 176.300 -0.190 0.000 1.039 115 D CA 0.199 54.108 54.000 -0.152 0.000 0.866 115 D CB 0.146 40.871 40.800 -0.124 0.000 0.913 115 D HN 0.417 nan 8.370 nan 0.000 0.523 116 K N 0.420 120.621 120.400 -0.331 0.000 2.288 116 K HA 0.128 4.448 4.320 -0.000 0.000 0.201 116 K C 0.939 177.426 176.600 -0.190 0.000 1.048 116 K CA 0.366 56.391 56.287 -0.436 0.000 0.956 116 K CB 0.693 32.540 32.500 -1.089 0.000 0.746 116 K HN 0.045 nan 8.250 nan 0.000 0.461 117 A N 0.248 123.012 122.820 -0.093 0.000 2.493 117 A HA 0.248 4.568 4.320 -0.000 0.000 0.300 117 A C -0.768 176.823 177.584 0.011 0.000 1.152 117 A CA -0.657 51.381 52.037 0.001 0.000 0.643 117 A CB 0.456 19.503 19.000 0.079 0.000 1.316 117 A HN -0.070 nan 8.150 nan 0.000 0.469 118 D N -0.706 119.697 120.400 0.006 0.000 2.249 118 D HA 0.126 4.766 4.640 -0.000 0.000 0.205 118 D C 0.245 176.547 176.300 0.003 0.000 0.962 118 D CA 1.316 55.319 54.000 0.006 0.000 0.860 118 D CB 0.378 41.165 40.800 -0.021 0.000 0.955 118 D HN 0.473 nan 8.370 nan 0.000 0.505 119 C N 1.736 121.019 119.300 -0.028 0.000 2.551 119 C HA 0.484 4.944 4.460 -0.000 0.000 0.332 119 C C -1.539 173.408 174.990 -0.072 0.000 1.139 119 C CA -0.844 58.143 59.018 -0.052 0.000 1.328 119 C CB 0.251 27.935 27.740 -0.093 0.000 1.903 119 C HN 0.015 nan 8.230 nan 0.000 0.459 120 I N 5.251 125.790 120.570 -0.052 0.000 2.378 120 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 120 I C 0.273 176.357 176.117 -0.056 0.000 0.992 120 I CA 0.062 61.342 61.300 -0.033 0.000 1.154 120 I CB 1.048 39.035 38.000 -0.021 0.000 1.315 120 I HN 0.744 nan 8.210 nan 0.000 0.448 121 T N 7.160 121.669 114.554 -0.074 0.000 2.933 121 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 121 T C -2.901 171.819 174.700 0.033 0.000 1.092 121 T CA -1.543 60.536 62.100 -0.034 0.000 1.008 121 T CB 2.383 71.218 68.868 -0.056 0.000 1.102 121 T HN 0.246 nan 8.240 nan 0.000 0.469 122 P HA 0.638 nan 4.420 nan 0.000 0.277 122 P C -1.567 175.800 177.300 0.110 0.000 1.240 122 P CA -0.412 62.733 63.100 0.076 0.000 0.798 122 P CB 0.971 32.706 31.700 0.058 0.000 0.979 123 A N 1.981 124.858 122.820 0.095 0.000 2.594 123 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 123 A C -1.748 175.844 177.584 0.013 0.000 1.071 123 A CA -0.568 51.510 52.037 0.069 0.000 0.685 123 A CB 0.931 19.983 19.000 0.087 0.000 1.285 123 A HN 0.416 nan 8.150 nan 0.000 0.405 124 L N 1.206 122.424 121.223 -0.008 0.000 2.370 124 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 124 L C 0.007 176.851 176.870 -0.042 0.000 1.002 124 L CA -0.766 54.063 54.840 -0.018 0.000 0.818 124 L CB 2.392 44.452 42.059 0.001 0.000 1.325 124 L HN 0.775 nan 8.230 nan 0.000 0.418 125 K N 0.921 121.293 120.400 -0.047 0.000 2.098 125 K HA 0.670 4.990 4.320 -0.000 0.000 0.244 125 K C -1.070 175.511 176.600 -0.032 0.000 1.014 125 K CA -0.711 55.543 56.287 -0.054 0.000 0.917 125 K CB 1.761 34.226 32.500 -0.058 0.000 1.072 125 K HN 0.194 nan 8.250 nan 0.000 0.477 126 V N 0.860 120.755 119.914 -0.031 0.000 2.588 126 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 126 V C -0.017 176.067 176.094 -0.017 0.000 1.042 126 V CA -0.565 61.725 62.300 -0.017 0.000 0.877 126 V CB 1.498 33.315 31.823 -0.011 0.000 0.996 126 V HN 0.972 nan 8.190 nan 0.000 0.425 127 A N 2.266 125.079 122.820 -0.011 0.000 2.343 127 A HA 0.294 4.614 4.320 -0.000 0.000 0.223 127 A C 0.518 178.099 177.584 -0.006 0.000 1.214 127 A CA -0.036 51.995 52.037 -0.010 0.000 0.900 127 A CB -0.010 18.985 19.000 -0.009 0.000 0.942 127 A HN 0.731 nan 8.150 nan 0.000 0.507 128 D N 1.359 121.757 120.400 -0.003 0.000 2.341 128 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 128 D C 0.044 176.344 176.300 0.001 0.000 1.106 128 D CA 0.480 54.479 54.000 -0.001 0.000 0.905 128 D CB 0.702 41.503 40.800 0.001 0.000 1.202 128 D HN 0.055 nan 8.370 nan 0.000 0.426 129 T N 1.872 116.427 114.554 0.001 0.000 2.849 129 T HA 0.064 4.414 4.350 -0.000 0.000 0.289 129 T C 0.238 174.944 174.700 0.011 0.000 1.010 129 T CA 0.424 62.527 62.100 0.005 0.000 1.161 129 T CB 0.046 68.917 68.868 0.004 0.000 0.989 129 T HN 0.187 nan 8.240 nan 0.000 0.523 130 T N 5.327 119.891 114.554 0.018 0.000 2.786 130 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 130 T C -0.034 174.696 174.700 0.050 0.000 0.992 130 T CA -0.673 61.446 62.100 0.033 0.000 0.954 130 T CB 0.484 69.372 68.868 0.033 0.000 0.934 130 T HN 0.348 nan 8.240 nan 0.000 0.440 131 L N 3.306 124.562 121.223 0.056 0.000 2.307 131 L HA 0.634 4.973 4.340 -0.000 0.000 0.284 131 L C -0.687 176.259 176.870 0.126 0.000 1.023 131 L CA -1.039 53.844 54.840 0.072 0.000 0.810 131 L CB 1.181 43.258 42.059 0.029 0.000 1.231 131 L HN 0.549 nan 8.230 nan 0.000 0.423 132 F N 3.126 123.075 119.950 -0.002 0.000 2.388 132 F HA 0.309 4.836 4.527 -0.000 0.000 0.358 132 F C 0.471 176.272 175.800 0.001 0.000 1.122 132 F CA -0.302 57.698 58.000 0.001 0.000 1.056 132 F CB 0.618 39.618 39.000 0.001 0.000 1.155 132 F HN 0.579 nan 8.300 nan 0.000 0.461 133 D N 4.706 124.841 120.400 -0.442 0.000 2.751 133 D HA -0.285 4.354 4.640 -0.000 0.000 0.233 133 D C 0.204 176.446 176.300 -0.097 0.000 1.149 133 D CA 1.475 55.301 54.000 -0.290 0.000 0.682 133 D CB -0.853 39.778 40.800 -0.282 0.000 1.068 133 D HN 0.812 nan 8.370 nan 0.000 0.429 134 N N -1.476 117.187 118.700 -0.062 0.000 2.909 134 N HA -0.195 4.544 4.740 -0.000 0.000 0.242 134 N C -0.565 174.951 175.510 0.009 0.000 0.975 134 N CA 1.331 54.368 53.050 -0.022 0.000 0.921 134 N CB -0.390 38.079 38.487 -0.031 0.000 1.112 134 N HN 0.454 nan 8.380 nan 0.000 0.581 135 E N 0.076 120.300 120.200 0.040 0.000 2.183 135 E HA 0.657 5.007 4.350 -0.000 0.000 0.271 135 E C 0.079 176.725 176.600 0.075 0.000 0.919 135 E CA -0.552 55.883 56.400 0.058 0.000 0.781 135 E CB 1.437 31.183 29.700 0.078 0.000 1.140 135 E HN 0.286 nan 8.360 nan 0.000 0.402 136 A N 3.899 126.749 122.820 0.050 0.000 2.477 136 A HA 0.395 4.715 4.320 -0.000 0.000 0.246 136 A C -0.063 177.547 177.584 0.043 0.000 1.078 136 A CA -0.037 52.025 52.037 0.042 0.000 0.770 136 A CB 0.150 19.164 19.000 0.023 0.000 1.011 136 A HN 0.550 nan 8.150 nan 0.000 0.494 137 L N 0.877 122.124 121.223 0.040 0.000 2.313 137 L HA 0.403 4.743 4.340 -0.000 0.000 0.268 137 L C 0.196 177.067 176.870 0.002 0.000 1.010 137 L CA -0.986 53.864 54.840 0.018 0.000 0.814 137 L CB 1.744 43.815 42.059 0.019 0.000 1.304 137 L HN 0.808 nan 8.230 nan 0.000 0.441 138 Q N 1.226 121.018 119.800 -0.014 0.000 2.324 138 Q HA 0.053 4.393 4.340 -0.000 0.000 0.257 138 Q C 1.101 177.086 176.000 -0.024 0.000 1.080 138 Q CA 0.119 55.910 55.803 -0.019 0.000 0.907 138 Q CB 0.656 29.378 28.738 -0.026 0.000 1.274 138 Q HN 0.454 nan 8.270 nan 0.000 0.434 139 R N 2.315 122.804 120.500 -0.018 0.000 2.152 139 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 139 R C 0.456 176.736 176.300 -0.033 0.000 1.117 139 R CA 1.558 57.646 56.100 -0.020 0.000 0.981 139 R CB 0.015 30.308 30.300 -0.012 0.000 0.870 139 R HN 0.474 nan 8.270 nan 0.000 0.451 140 E N 1.357 121.535 120.200 -0.037 0.000 2.265 140 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 140 E C 1.219 177.779 176.600 -0.066 0.000 0.996 140 E CA 1.160 57.531 56.400 -0.048 0.000 0.832 140 E CB 0.081 29.756 29.700 -0.042 0.000 0.756 140 E HN 0.431 nan 8.360 nan 0.000 0.491 141 K N 0.032 120.393 120.400 -0.065 0.000 2.404 141 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 141 K C 0.026 176.569 176.600 -0.096 0.000 1.023 141 K CA -0.004 56.234 56.287 -0.083 0.000 1.094 141 K CB 0.579 33.036 32.500 -0.071 0.000 0.841 141 K HN 0.077 nan 8.250 nan 0.000 0.523 142 I N 2.068 122.590 120.570 -0.080 0.000 2.428 142 I HA 0.114 4.284 4.170 -0.000 0.000 0.289 142 I C 0.066 176.122 176.117 -0.102 0.000 1.019 142 I CA -0.055 61.200 61.300 -0.075 0.000 1.351 142 I CB 0.979 38.955 38.000 -0.040 0.000 1.412 142 I HN -0.068 nan 8.210 nan 0.000 0.513 143 K N 6.646 126.977 120.400 -0.115 0.000 2.345 143 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 143 K C -1.076 175.491 176.600 -0.055 0.000 0.934 143 K CA -0.714 55.495 56.287 -0.130 0.000 0.801 143 K CB 2.368 34.717 32.500 -0.250 0.000 1.137 143 K HN 0.424 nan 8.250 nan 0.000 0.424 144 L N 4.967 126.174 121.223 -0.028 0.000 2.264 144 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 144 L C -0.100 176.786 176.870 0.028 0.000 1.044 144 L CA -0.881 53.965 54.840 0.011 0.000 0.807 144 L CB 0.569 42.640 42.059 0.020 0.000 1.192 144 L HN 0.365 nan 8.230 nan 0.000 0.425 145 I N 2.963 123.563 120.570 0.051 0.000 2.499 145 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 145 I C 0.258 176.411 176.117 0.061 0.000 0.992 145 I CA -0.224 61.123 61.300 0.078 0.000 1.297 145 I CB 1.495 39.558 38.000 0.105 0.000 1.410 145 I HN 0.737 nan 8.210 nan 0.000 0.507 146 Q N 2.262 122.100 119.800 0.063 0.000 3.017 146 Q HA 0.625 4.965 4.340 -0.000 0.000 0.299 146 Q C -0.824 175.202 176.000 0.043 0.000 1.046 146 Q CA -0.781 55.051 55.803 0.048 0.000 0.821 146 Q CB 2.309 31.076 28.738 0.049 0.000 1.481 146 Q HN 0.570 nan 8.270 nan 0.000 0.494 147 T N 1.047 115.624 114.554 0.038 0.000 2.896 147 T HA 0.500 4.850 4.350 -0.000 0.000 0.297 147 T C -2.649 172.083 174.700 0.053 0.000 1.108 147 T CA -1.484 60.635 62.100 0.032 0.000 1.004 147 T CB 1.708 70.586 68.868 0.015 0.000 1.159 147 T HN 0.262 nan 8.240 nan 0.000 0.499 148 P HA 0.317 nan 4.420 nan 0.000 0.272 148 P C -1.092 176.224 177.300 0.027 0.000 1.230 148 P CA -0.314 62.819 63.100 0.056 0.000 0.788 148 P CB 0.419 32.188 31.700 0.114 0.000 0.949 149 Q N 0.940 120.744 119.800 0.007 0.000 2.356 149 Q HA 0.572 4.912 4.340 -0.000 0.000 0.270 149 Q C -0.746 175.244 176.000 -0.016 0.000 1.058 149 Q CA -0.605 55.191 55.803 -0.013 0.000 0.802 149 Q CB 2.048 30.775 28.738 -0.018 0.000 1.303 149 Q HN 0.372 nan 8.270 nan 0.000 0.444 150 I N 1.230 121.782 120.570 -0.031 0.000 2.377 150 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 150 I C -0.293 175.839 176.117 0.024 0.000 0.987 150 I CA -0.326 60.966 61.300 -0.013 0.000 1.185 150 I CB 1.842 39.791 38.000 -0.085 0.000 1.341 150 I HN 0.463 nan 8.210 nan 0.000 0.455 151 S N 4.513 120.258 115.700 0.075 0.000 2.599 151 S HA 0.441 4.911 4.470 -0.000 0.000 0.287 151 S C -0.775 173.898 174.600 0.123 0.000 1.105 151 S CA -1.093 57.148 58.200 0.069 0.000 0.899 151 S CB 2.039 65.240 63.200 0.001 0.000 1.100 151 S HN 0.381 nan 8.310 nan 0.000 0.482 152 K N 1.741 122.166 120.400 0.042 0.000 2.383 152 K HA 0.138 4.458 4.320 -0.000 0.000 0.286 152 K C 0.847 177.382 176.600 -0.108 0.000 1.051 152 K CA 0.039 56.245 56.287 -0.135 0.000 0.974 152 K CB 0.422 32.820 32.500 -0.170 0.000 0.968 152 K HN 0.595 nan 8.250 nan 0.000 0.475 153 T N 3.239 117.713 114.554 -0.133 0.000 2.665 153 T HA -0.180 4.169 4.350 -0.000 0.000 0.268 153 T C 1.594 176.250 174.700 -0.073 0.000 1.035 153 T CA 1.503 63.556 62.100 -0.078 0.000 1.151 153 T CB 0.037 68.861 68.868 -0.074 0.000 0.862 153 T HN 0.539 nan 8.240 nan 0.000 0.438 154 K N 0.664 121.008 120.400 -0.095 0.000 2.057 154 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 154 K C 2.304 178.869 176.600 -0.058 0.000 1.049 154 K CA 1.000 57.245 56.287 -0.071 0.000 0.931 154 K CB -0.351 32.101 32.500 -0.080 0.000 0.714 154 K HN 0.298 nan 8.250 nan 0.000 0.440 155 L N 0.506 121.688 121.223 -0.067 0.000 2.093 155 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 155 L C 2.383 179.221 176.870 -0.053 0.000 1.085 155 L CA 0.445 55.251 54.840 -0.057 0.000 0.755 155 L CB -0.292 41.731 42.059 -0.060 0.000 0.904 155 L HN 0.162 nan 8.230 nan 0.000 0.435 156 L N -0.069 121.122 121.223 -0.053 0.000 2.093 156 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 156 L C 2.485 179.337 176.870 -0.030 0.000 1.085 156 L CA 1.703 56.513 54.840 -0.051 0.000 0.755 156 L CB -0.494 41.539 42.059 -0.043 0.000 0.904 156 L HN 0.072 nan 8.230 nan 0.000 0.435 157 K N -0.427 119.958 120.400 -0.025 0.000 2.020 157 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 157 K C 2.245 178.844 176.600 -0.003 0.000 1.050 157 K CA 1.956 58.236 56.287 -0.012 0.000 0.929 157 K CB -0.231 32.259 32.500 -0.017 0.000 0.714 157 K HN 0.261 nan 8.250 nan 0.000 0.443 158 K N 0.391 120.784 120.400 -0.012 0.000 2.057 158 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 158 K C 2.109 178.716 176.600 0.011 0.000 1.049 158 K CA 1.139 57.424 56.287 -0.003 0.000 0.931 158 K CB -0.124 32.369 32.500 -0.012 0.000 0.714 158 K HN 0.162 nan 8.250 nan 0.000 0.440 159 A N 0.681 123.496 122.820 -0.009 0.000 2.024 159 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 159 A C 1.644 179.279 177.584 0.086 0.000 1.164 159 A CA 1.310 53.340 52.037 -0.012 0.000 0.643 159 A CB -0.332 18.599 19.000 -0.114 0.000 0.806 159 A HN 0.267 nan 8.150 nan 0.000 0.451 160 L N -0.912 120.360 121.223 0.082 0.000 2.818 160 L HA 0.106 4.446 4.340 -0.000 0.000 0.243 160 L C 1.455 178.378 176.870 0.088 0.000 1.185 160 L CA 0.209 55.127 54.840 0.130 0.000 0.988 160 L CB 0.050 42.167 42.059 0.096 0.000 1.292 160 L HN 0.276 nan 8.230 nan 0.000 0.519 161 D N 0.896 121.338 120.400 0.070 0.000 2.133 161 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 161 D C 1.969 178.293 176.300 0.041 0.000 0.997 161 D CA 1.942 55.969 54.000 0.045 0.000 0.840 161 D CB 0.412 41.233 40.800 0.035 0.000 0.947 161 D HN 0.379 nan 8.370 nan 0.000 0.452 162 Q N -1.759 118.073 119.800 0.052 0.000 2.527 162 Q HA 0.127 4.467 4.340 -0.000 0.000 0.252 162 Q C -0.068 175.934 176.000 0.004 0.000 0.827 162 Q CA -0.271 55.547 55.803 0.025 0.000 0.979 162 Q CB 0.519 29.270 28.738 0.021 0.000 1.248 162 Q HN 0.031 nan 8.270 nan 0.000 0.578 163 N N 1.420 120.128 118.700 0.013 0.000 2.420 163 N HA 0.172 4.911 4.740 -0.000 0.000 0.249 163 N C -0.480 174.955 175.510 -0.125 0.000 1.033 163 N CA 0.116 53.090 53.050 -0.126 0.000 0.944 163 N CB 0.758 39.075 38.487 -0.284 0.000 1.113 163 N HN 0.152 nan 8.380 nan 0.000 0.502 164 L N 2.583 123.728 121.223 -0.129 0.000 2.872 164 L HA 0.299 4.639 4.340 -0.000 0.000 0.245 164 L C 1.091 177.896 176.870 -0.108 0.000 1.211 164 L CA -0.049 54.754 54.840 -0.061 0.000 1.013 164 L CB 0.287 42.333 42.059 -0.023 0.000 1.326 164 L HN 0.408 nan 8.230 nan 0.000 0.525 165 E N 0.207 120.243 120.200 -0.273 0.000 2.452 165 E HA 0.131 4.481 4.350 -0.000 0.000 0.197 165 E C 0.329 176.834 176.600 -0.159 0.000 1.022 165 E CA -0.058 56.206 56.400 -0.226 0.000 0.890 165 E CB 0.338 29.878 29.700 -0.266 0.000 0.918 165 E HN 0.283 nan 8.360 nan 0.000 0.496 166 F N 2.027 121.980 119.950 0.005 0.000 2.608 166 F HA -0.091 4.436 4.527 -0.000 0.000 0.380 166 F C 2.093 177.896 175.800 0.005 0.000 1.083 166 F CA 0.614 58.618 58.000 0.007 0.000 1.266 166 F CB 0.558 39.561 39.000 0.005 0.000 1.076 166 F HN -0.104 nan 8.300 nan 0.000 0.574 167 T N -2.464 112.211 114.554 0.202 0.000 3.081 167 T HA 0.054 4.403 4.350 -0.000 0.000 0.250 167 T C -0.016 174.738 174.700 0.091 0.000 1.100 167 T CA 0.302 62.468 62.100 0.110 0.000 1.038 167 T CB -0.228 68.689 68.868 0.082 0.000 0.962 167 T HN 0.694 nan 8.240 nan 0.000 0.516 168 D N -0.295 120.170 120.400 0.107 0.000 2.664 168 D HA 0.208 4.848 4.640 -0.000 0.000 0.292 168 D C -0.685 175.620 176.300 0.007 0.000 1.214 168 D CA -0.516 53.514 54.000 0.050 0.000 0.932 168 D CB 0.917 41.742 40.800 0.043 0.000 1.420 168 D HN -0.165 nan 8.370 nan 0.000 0.471 169 D N -0.475 119.906 120.400 -0.031 0.000 2.271 169 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 169 D C 1.953 178.171 176.300 -0.137 0.000 0.967 169 D CA 1.636 55.585 54.000 -0.085 0.000 0.867 169 D CB -0.081 40.684 40.800 -0.058 0.000 0.960 169 D HN 0.434 nan 8.370 nan 0.000 0.509 170 S N 0.489 116.131 115.700 -0.096 0.000 2.355 170 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 170 S C 2.139 176.662 174.600 -0.128 0.000 1.031 170 S CA 2.000 60.136 58.200 -0.107 0.000 0.993 170 S CB -1.037 62.122 63.200 -0.067 0.000 0.859 170 S HN 0.321 nan 8.310 nan 0.000 0.453 171 T N 0.324 114.812 114.554 -0.109 0.000 2.833 171 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 171 T C 2.008 176.388 174.700 -0.533 0.000 1.054 171 T CA 1.163 63.183 62.100 -0.134 0.000 1.135 171 T CB -0.936 67.969 68.868 0.061 0.000 0.869 171 T HN 0.593 nan 8.240 nan 0.000 0.466 172 A N 2.083 124.376 122.820 -0.879 0.000 1.858 172 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 172 A C 2.468 179.650 177.584 -0.670 0.000 1.190 172 A CA 1.366 52.508 52.037 -1.490 0.000 0.617 172 A CB -0.717 17.726 19.000 -0.929 0.000 0.827 172 A HN 0.490 nan 8.150 nan 0.000 0.443 173 I N -0.118 120.231 120.570 -0.368 0.000 2.226 173 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 173 I C 2.977 179.000 176.117 -0.156 0.000 1.100 173 I CA 1.483 62.659 61.300 -0.206 0.000 1.374 173 I CB -1.371 36.543 38.000 -0.144 0.000 1.057 173 I HN 0.382 nan 8.210 nan 0.000 0.413 174 A N 1.036 123.767 122.820 -0.149 0.000 1.940 174 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 174 A C 2.494 180.046 177.584 -0.053 0.000 1.176 174 A CA 1.848 53.839 52.037 -0.076 0.000 0.631 174 A CB -0.693 18.284 19.000 -0.038 0.000 0.814 174 A HN 0.434 nan 8.150 nan 0.000 0.446 175 A N -1.352 121.418 122.820 -0.083 0.000 2.121 175 A HA 0.076 4.395 4.320 -0.000 0.000 0.218 175 A C 1.840 179.435 177.584 0.018 0.000 1.154 175 A CA 1.305 53.348 52.037 0.010 0.000 0.679 175 A CB -0.399 18.675 19.000 0.123 0.000 0.795 175 A HN 0.488 nan 8.150 nan 0.000 0.458 176 M N -1.245 118.341 119.600 -0.025 0.000 2.475 176 M HA 0.202 4.682 4.480 -0.000 0.000 0.283 176 M C 1.190 177.483 176.300 -0.012 0.000 1.165 176 M CA 0.651 55.946 55.300 -0.008 0.000 0.976 176 M CB 0.343 32.933 32.600 -0.017 0.000 1.428 176 M HN 0.610 nan 8.290 nan 0.000 0.495 177 G N 0.426 109.219 108.800 -0.011 0.000 2.179 177 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 177 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 177 G C 0.391 175.284 174.900 -0.013 0.000 0.977 177 G CA -0.071 45.026 45.100 -0.006 0.000 0.641 177 G HN 0.623 nan 8.290 nan 0.000 0.533 178 G N -0.105 108.677 108.800 -0.028 0.000 2.594 178 G HA2 0.473 4.433 3.960 -0.000 0.000 0.243 178 G HA3 0.473 4.433 3.960 -0.000 0.000 0.243 178 G C 0.150 175.034 174.900 -0.026 0.000 1.229 178 G CA -0.244 44.837 45.100 -0.032 0.000 0.843 178 G HN 0.337 nan 8.290 nan 0.000 0.578 179 K N 0.756 121.146 120.400 -0.017 0.000 2.130 179 K HA 0.352 4.671 4.320 -0.000 0.000 0.268 179 K C -0.429 176.148 176.600 -0.037 0.000 0.983 179 K CA -0.583 55.702 56.287 -0.003 0.000 0.893 179 K CB 2.034 34.551 32.500 0.029 0.000 1.066 179 K HN 0.181 nan 8.250 nan 0.000 0.450 180 I N 1.603 122.123 120.570 -0.083 0.000 2.404 180 I HA 0.275 4.444 4.170 -0.000 0.000 0.293 180 I C -0.192 175.772 176.117 -0.254 0.000 0.992 180 I CA -0.723 60.417 61.300 -0.267 0.000 1.149 180 I CB 1.371 39.051 38.000 -0.532 0.000 1.315 180 I HN 0.571 nan 8.210 nan 0.000 0.446 181 W N 7.070 128.120 121.300 -0.417 0.000 2.376 181 W HA 0.461 5.121 4.660 -0.000 0.000 0.312 181 W C -1.690 174.588 176.519 -0.402 0.000 1.060 181 W CA -0.632 56.534 57.345 -0.298 0.000 1.221 181 W CB 1.418 30.784 29.460 -0.156 0.000 1.281 181 W HN 0.290 nan 8.180 nan 0.000 0.456 182 F N 4.966 124.616 119.950 -0.500 0.000 2.411 182 F HA 0.377 4.904 4.527 -0.000 0.000 0.350 182 F C 0.328 175.891 175.800 -0.395 0.000 1.114 182 F CA -0.522 57.270 58.000 -0.347 0.000 1.135 182 F CB 1.140 39.965 39.000 -0.291 0.000 1.120 182 F HN -0.159 nan 8.300 nan 0.000 0.495 183 V N 2.521 122.444 119.914 0.014 0.000 2.715 183 V HA 0.276 4.395 4.120 -0.000 0.000 0.310 183 V C -0.350 175.767 176.094 0.039 0.000 1.054 183 V CA -0.971 61.351 62.300 0.037 0.000 0.928 183 V CB 2.014 33.895 31.823 0.098 0.000 1.007 183 V HN 0.714 nan 8.190 nan 0.000 0.437 184 E N 2.736 122.950 120.200 0.024 0.000 2.415 184 E HA 0.354 4.703 4.350 -0.000 0.000 0.263 184 E C 0.493 177.111 176.600 0.029 0.000 0.995 184 E CA 0.734 57.144 56.400 0.017 0.000 0.915 184 E CB 0.920 30.625 29.700 0.009 0.000 0.951 184 E HN 0.770 nan 8.360 nan 0.000 0.449 185 G N 3.505 112.323 108.800 0.029 0.000 2.509 185 G HA2 0.461 4.420 3.960 -0.000 0.000 0.269 185 G HA3 0.461 4.420 3.960 -0.000 0.000 0.269 185 G C -0.779 174.141 174.900 0.033 0.000 1.416 185 G CA -0.109 45.012 45.100 0.036 0.000 1.052 185 G HN 0.741 nan 8.290 nan 0.000 0.542 186 E N -2.041 118.181 120.200 0.037 0.000 2.375 186 E HA 0.292 4.642 4.350 -0.000 0.000 0.280 186 E C -0.418 176.205 176.600 0.039 0.000 0.972 186 E CA -0.755 55.667 56.400 0.037 0.000 0.782 186 E CB 1.582 31.307 29.700 0.042 0.000 1.229 186 E HN 0.127 nan 8.360 nan 0.000 0.439 187 E N 1.152 121.374 120.200 0.035 0.000 2.160 187 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 187 E C 1.016 177.640 176.600 0.040 0.000 0.991 187 E CA 1.123 57.545 56.400 0.036 0.000 0.810 187 E CB -0.222 29.497 29.700 0.033 0.000 0.742 187 E HN 0.481 nan 8.360 nan 0.000 0.466 188 N N -0.368 118.360 118.700 0.046 0.000 2.520 188 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 188 N C 0.778 176.323 175.510 0.058 0.000 1.068 188 N CA 0.942 54.025 53.050 0.055 0.000 0.911 188 N CB 0.050 38.577 38.487 0.068 0.000 0.961 188 N HN 0.141 nan 8.380 nan 0.000 0.446 189 A N -0.118 122.735 122.820 0.055 0.000 2.387 189 A HA 0.094 4.414 4.320 -0.000 0.000 0.234 189 A C 0.931 178.537 177.584 0.037 0.000 1.253 189 A CA -0.410 51.659 52.037 0.054 0.000 0.894 189 A CB -0.128 18.911 19.000 0.064 0.000 0.963 189 A HN 0.182 nan 8.150 nan 0.000 0.508 190 R N 0.957 121.476 120.500 0.032 0.000 2.697 190 R HA 0.036 4.376 4.340 -0.000 0.000 0.265 190 R C -0.144 176.160 176.300 0.007 0.000 1.009 190 R CA 0.279 56.396 56.100 0.027 0.000 1.099 190 R CB 0.274 30.595 30.300 0.034 0.000 0.965 190 R HN 0.213 nan 8.270 nan 0.000 0.428 191 K N 4.552 124.953 120.400 0.002 0.000 2.234 191 K HA 0.126 4.446 4.320 -0.000 0.000 0.277 191 K C -0.632 175.937 176.600 -0.051 0.000 1.038 191 K CA -0.717 55.549 56.287 -0.035 0.000 0.888 191 K CB 0.764 33.240 32.500 -0.040 0.000 1.091 191 K HN 0.461 nan 8.250 nan 0.000 0.467 192 L N 5.227 126.391 121.223 -0.097 0.000 2.530 192 L HA 0.080 4.420 4.340 -0.000 0.000 0.273 192 L C -0.028 176.744 176.870 -0.164 0.000 1.141 192 L CA 1.318 56.086 54.840 -0.119 0.000 0.905 192 L CB 0.513 42.441 42.059 -0.218 0.000 1.202 192 L HN 0.860 nan 8.230 nan 0.000 0.473 193 T N 4.051 118.530 114.554 -0.124 0.000 3.176 193 T HA 0.323 4.673 4.350 -0.000 0.000 0.259 193 T C -0.097 174.416 174.700 -0.312 0.000 0.978 193 T CA 0.222 62.114 62.100 -0.347 0.000 1.050 193 T CB 0.033 68.521 68.868 -0.633 0.000 1.136 193 T HN 0.241 nan 8.240 nan 0.000 0.465 194 F N 1.552 121.613 119.950 0.185 0.000 2.470 194 F HA 0.523 5.050 4.527 -0.000 0.000 0.329 194 F C 1.346 177.256 175.800 0.183 0.000 1.072 194 F CA -1.155 56.937 58.000 0.155 0.000 0.989 194 F CB 1.354 40.393 39.000 0.065 0.000 1.193 194 F HN -0.256 nan 8.300 nan 0.000 0.481 195 K N 0.431 120.911 120.400 0.134 0.000 2.173 195 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 195 K C 1.213 177.882 176.600 0.115 0.000 1.046 195 K CA 1.894 58.137 56.287 -0.073 0.000 0.929 195 K CB -0.005 32.370 32.500 -0.208 0.000 0.720 195 K HN 0.635 nan 8.250 nan 0.000 0.453 196 E N 0.299 120.590 120.200 0.152 0.000 2.358 196 E HA -0.108 4.241 4.350 -0.000 0.000 0.195 196 E C 1.146 177.831 176.600 0.141 0.000 1.010 196 E CA 0.773 57.243 56.400 0.117 0.000 0.856 196 E CB 0.076 29.812 29.700 0.061 0.000 0.795 196 E HN 0.256 nan 8.360 nan 0.000 0.504 197 D N 0.382 120.903 120.400 0.202 0.000 2.219 197 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 197 D C 1.796 178.158 176.300 0.103 0.000 0.970 197 D CA 0.550 54.646 54.000 0.160 0.000 0.851 197 D CB -0.024 40.883 40.800 0.177 0.000 0.943 197 D HN 0.221 nan 8.370 nan 0.000 0.488 198 L N 0.537 121.831 121.223 0.118 0.000 1.989 198 L HA -0.199 4.140 4.340 -0.000 0.000 0.211 198 L C 2.287 179.215 176.870 0.097 0.000 1.071 198 L CA 1.360 56.239 54.840 0.064 0.000 0.749 198 L CB -0.269 41.869 42.059 0.131 0.000 0.890 198 L HN -0.070 nan 8.230 nan 0.000 0.431 199 K N -0.198 120.278 120.400 0.127 0.000 2.442 199 K HA -0.121 4.199 4.320 -0.000 0.000 0.198 199 K C 1.800 178.449 176.600 0.082 0.000 1.042 199 K CA 0.764 57.120 56.287 0.115 0.000 0.958 199 K CB 0.121 32.682 32.500 0.102 0.000 0.766 199 K HN 0.249 nan 8.250 nan 0.000 0.474 200 K N -0.034 120.409 120.400 0.071 0.000 2.400 200 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 200 K C 0.023 176.651 176.600 0.046 0.000 1.033 200 K CA 0.303 56.624 56.287 0.057 0.000 1.021 200 K CB 0.318 32.853 32.500 0.059 0.000 0.808 200 K HN 0.005 nan 8.250 nan 0.000 0.505 201 L N 0.371 121.618 121.223 0.039 0.000 2.334 201 L HA 0.215 4.555 4.340 -0.000 0.000 0.273 201 L C -0.190 176.704 176.870 0.039 0.000 1.013 201 L CA -0.749 54.103 54.840 0.022 0.000 0.816 201 L CB 1.530 43.575 42.059 -0.022 0.000 1.278 201 L HN -0.161 nan 8.230 nan 0.000 0.431 202 D N 2.285 122.708 120.400 0.039 0.000 2.896 202 D HA 0.273 4.913 4.640 -0.000 0.000 0.240 202 D C -0.360 175.969 176.300 0.048 0.000 1.193 202 D CA -0.115 53.919 54.000 0.056 0.000 0.983 202 D CB -0.134 40.698 40.800 0.054 0.000 1.074 202 D HN 0.234 nan 8.370 nan 0.000 0.496 203 L N 1.585 122.836 121.223 0.047 0.000 2.397 203 L HA 0.343 4.682 4.340 -0.000 0.000 0.271 203 L C -1.670 175.263 176.870 0.104 0.000 1.148 203 L CA -1.805 53.029 54.840 -0.011 0.000 0.825 203 L CB 0.416 42.371 42.059 -0.173 0.000 1.117 203 L HN 0.133 nan 8.230 nan 0.000 0.456 204 P HA 0.084 nan 4.420 nan 0.000 0.271 204 P C -0.388 176.985 177.300 0.122 0.000 1.220 204 P CA -0.406 62.700 63.100 0.011 0.000 0.768 204 P CB 0.510 32.163 31.700 -0.079 0.000 0.848 205 T N 1.700 116.261 114.554 0.012 0.000 2.860 205 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 205 T C -2.347 172.235 174.700 -0.197 0.000 1.045 205 T CA -1.775 60.208 62.100 -0.195 0.000 1.071 205 T CB -0.372 68.300 68.868 -0.327 0.000 0.985 205 T HN 0.139 nan 8.240 nan 0.000 0.537 206 P HA 0.192 nan 4.420 nan 0.000 0.269 206 P C 0.243 177.403 177.300 -0.233 0.000 1.209 206 P CA -0.422 62.581 63.100 -0.161 0.000 0.776 206 P CB 0.378 32.010 31.700 -0.114 0.000 0.876 207 S N 1.763 117.409 115.700 -0.090 0.000 2.596 207 S HA 0.167 4.637 4.470 -0.000 0.000 0.260 207 S C 0.466 175.061 174.600 -0.009 0.000 1.336 207 S CA -0.110 58.016 58.200 -0.123 0.000 0.993 207 S CB -0.279 62.977 63.200 0.092 0.000 0.923 207 S HN 0.330 nan 8.310 nan 0.000 0.567 208 F N 0.089 120.144 119.950 0.174 0.000 2.692 208 F HA 0.245 4.771 4.527 -0.000 0.000 0.303 208 F C 1.203 177.067 175.800 0.107 0.000 1.114 208 F CA -0.497 57.576 58.000 0.122 0.000 1.361 208 F CB -0.021 39.020 39.000 0.068 0.000 1.063 208 F HN 0.560 nan 8.300 nan 0.000 0.550 209 E N 1.830 122.192 120.200 0.271 0.000 2.442 209 E HA 0.133 4.483 4.350 -0.000 0.000 0.262 209 E C -0.246 176.411 176.600 0.094 0.000 1.004 209 E CA 0.372 56.852 56.400 0.134 0.000 0.928 209 E CB 1.032 30.820 29.700 0.146 0.000 0.937 209 E HN 0.271 nan 8.360 nan 0.000 0.446 210 I N 3.155 123.733 120.570 0.013 0.000 2.498 210 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 210 I C -0.834 175.274 176.117 -0.015 0.000 1.032 210 I CA -0.740 60.618 61.300 0.097 0.000 1.073 210 I CB 0.985 39.030 38.000 0.074 0.000 1.251 210 I HN 0.310 nan 8.210 nan 0.000 0.426 211 F N 3.143 123.069 119.950 -0.040 0.000 2.436 211 F HA 0.388 4.915 4.527 -0.000 0.000 0.340 211 F C 0.771 176.527 175.800 -0.073 0.000 1.113 211 F CA -0.652 57.309 58.000 -0.066 0.000 1.022 211 F CB 1.858 40.772 39.000 -0.144 0.000 1.128 211 F HN 0.249 nan 8.300 nan 0.000 0.466 212 T N 1.816 116.409 114.554 0.065 0.000 2.882 212 T HA 0.736 5.086 4.350 -0.000 0.000 0.287 212 T C -0.054 174.661 174.700 0.024 0.000 0.992 212 T CA -0.436 61.681 62.100 0.027 0.000 1.076 212 T CB 0.646 69.513 68.868 -0.003 0.000 0.961 212 T HN 0.849 nan 8.240 nan 0.000 0.490 213 G N 3.275 112.078 108.800 0.006 0.000 2.591 213 G HA2 0.565 4.525 3.960 -0.000 0.000 0.306 213 G HA3 0.565 4.525 3.960 -0.000 0.000 0.306 213 G C -1.114 173.787 174.900 0.001 0.000 1.334 213 G CA -1.086 44.013 45.100 -0.003 0.000 0.981 213 G HN 0.945 nan 8.290 nan 0.000 0.491 214 N N -0.436 118.269 118.700 0.009 0.000 2.362 214 N HA 0.796 5.536 4.740 -0.000 0.000 0.299 214 N C -0.247 175.285 175.510 0.037 0.000 1.170 214 N CA -0.770 52.294 53.050 0.023 0.000 0.825 214 N CB 2.457 40.958 38.487 0.024 0.000 1.299 214 N HN 0.723 nan 8.380 nan 0.000 0.502 215 G N -0.508 108.329 108.800 0.061 0.000 2.740 215 G HA2 0.579 4.539 3.960 -0.000 0.000 0.296 215 G HA3 0.579 4.539 3.960 -0.000 0.000 0.296 215 G C -2.204 172.786 174.900 0.151 0.000 1.439 215 G CA -0.647 44.496 45.100 0.072 0.000 1.066 215 G HN 0.507 nan 8.290 nan 0.000 0.527 216 F N 1.887 121.823 119.950 -0.022 0.000 2.574 216 F HA 0.701 5.228 4.527 -0.000 0.000 0.313 216 F C -1.624 174.158 175.800 -0.030 0.000 1.130 216 F CA -0.752 57.234 58.000 -0.024 0.000 0.936 216 F CB 2.657 41.651 39.000 -0.009 0.000 1.219 216 F HN 0.441 nan 8.300 nan 0.000 0.445 217 D N 3.453 123.419 120.400 -0.723 0.000 2.753 217 D HA 0.645 5.285 4.640 -0.000 0.000 0.224 217 D C -1.776 174.105 176.300 -0.698 0.000 1.213 217 D CA -0.146 53.534 54.000 -0.534 0.000 0.833 217 D CB 2.977 43.565 40.800 -0.353 0.000 1.607 217 D HN 0.316 nan 8.370 nan 0.000 0.463 218 V N 3.379 123.056 119.914 -0.394 0.000 2.577 218 V HA 0.451 4.571 4.120 -0.000 0.000 0.303 218 V C -0.770 175.312 176.094 -0.020 0.000 1.042 218 V CA -0.675 61.494 62.300 -0.219 0.000 0.872 218 V CB 1.746 33.545 31.823 -0.040 0.000 0.998 218 V HN 0.558 nan 8.190 nan 0.000 0.423 219 H N 1.732 120.670 119.070 -0.220 0.000 2.670 219 H HA 0.581 5.136 4.556 -0.000 0.000 0.361 219 H C -0.408 174.814 175.328 -0.177 0.000 1.169 219 H CA -1.066 54.859 56.048 -0.205 0.000 1.198 219 H CB 1.857 31.486 29.762 -0.222 0.000 1.700 219 H HN 0.707 nan 8.280 nan 0.000 0.542 220 E N 1.458 121.664 120.200 0.010 0.000 2.216 220 E HA 0.266 4.616 4.350 -0.000 0.000 0.279 220 E C -0.616 175.961 176.600 -0.039 0.000 0.997 220 E CA -0.427 55.970 56.400 -0.004 0.000 0.817 220 E CB 0.901 30.617 29.700 0.027 0.000 1.096 220 E HN 0.306 nan 8.360 nan 0.000 0.393 221 F N 1.379 121.372 119.950 0.072 0.000 2.435 221 F HA 0.359 4.886 4.527 -0.000 0.000 0.316 221 F C 1.644 177.462 175.800 0.029 0.000 1.220 221 F CA 1.333 59.358 58.000 0.042 0.000 1.241 221 F CB 1.266 40.283 39.000 0.028 0.000 1.234 221 F HN 0.769 nan 8.300 nan 0.000 0.569 222 G N 1.399 110.368 108.800 0.282 0.000 2.151 222 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.140 222 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.140 222 G C -0.571 174.388 174.900 0.099 0.000 1.020 222 G CA -0.521 44.665 45.100 0.144 0.000 0.688 222 G HN 0.610 nan 8.290 nan 0.000 0.500 223 E N 0.320 120.587 120.200 0.111 0.000 2.158 223 E HA 0.431 4.780 4.350 -0.000 0.000 0.271 223 E C 0.164 176.810 176.600 0.076 0.000 0.911 223 E CA -0.824 55.621 56.400 0.074 0.000 0.767 223 E CB 0.520 30.255 29.700 0.057 0.000 1.120 223 E HN 0.249 nan 8.360 nan 0.000 0.405 224 N N 4.878 123.611 118.700 0.056 0.000 2.671 224 N HA 0.051 4.791 4.740 -0.000 0.000 0.274 224 N C -0.877 174.664 175.510 0.052 0.000 1.188 224 N CA -0.107 52.975 53.050 0.054 0.000 1.065 224 N CB 0.027 38.538 38.487 0.040 0.000 1.415 224 N HN 0.419 nan 8.380 nan 0.000 0.511 225 R N 0.936 121.475 120.500 0.065 0.000 2.733 225 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 225 R C -3.307 173.034 176.300 0.069 0.000 1.029 225 R CA -1.746 54.387 56.100 0.055 0.000 0.888 225 R CB 0.305 30.630 30.300 0.042 0.000 1.251 225 R HN 0.006 nan 8.270 nan 0.000 0.464 226 P HA -0.034 nan 4.420 nan 0.000 0.265 226 P C -0.889 176.439 177.300 0.046 0.000 1.193 226 P CA -0.279 62.848 63.100 0.045 0.000 0.765 226 P CB 0.367 32.077 31.700 0.016 0.000 0.823 227 L N 5.340 126.596 121.223 0.055 0.000 2.283 227 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 227 L C -0.956 175.893 176.870 -0.036 0.000 1.073 227 L CA 0.271 55.130 54.840 0.031 0.000 0.822 227 L CB -0.674 41.426 42.059 0.069 0.000 1.186 227 L HN 0.221 nan 8.230 nan 0.000 0.436 228 L N 6.901 128.099 121.223 -0.042 0.000 2.287 228 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 228 L C -0.786 176.029 176.870 -0.092 0.000 1.022 228 L CA -0.460 54.341 54.840 -0.065 0.000 0.814 228 L CB 1.348 43.380 42.059 -0.044 0.000 1.217 228 L HN 0.519 nan 8.230 nan 0.000 0.420 229 L N 3.761 124.923 121.223 -0.101 0.000 2.381 229 L HA 0.504 4.843 4.340 -0.000 0.000 0.274 229 L C 0.720 177.541 176.870 -0.081 0.000 0.988 229 L CA -0.705 54.069 54.840 -0.109 0.000 0.824 229 L CB 1.883 43.879 42.059 -0.105 0.000 1.263 229 L HN 0.843 nan 8.230 nan 0.000 0.410 230 A N 2.592 125.357 122.820 -0.092 0.000 2.783 230 A HA -0.109 4.211 4.320 -0.000 0.000 0.292 230 A C 1.355 178.918 177.584 -0.035 0.000 1.495 230 A CA 1.193 53.194 52.037 -0.060 0.000 0.787 230 A CB -1.897 17.081 19.000 -0.037 0.000 1.017 230 A HN 1.813 nan 8.150 nan 0.000 0.516 231 G N -3.828 104.944 108.800 -0.046 0.000 2.162 231 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.260 231 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.260 231 G C 0.284 175.176 174.900 -0.014 0.000 0.976 231 G CA 0.611 45.697 45.100 -0.023 0.000 0.655 231 G HN 1.844 nan 8.290 nan 0.000 0.533 232 V N 0.812 120.714 119.914 -0.021 0.000 2.435 232 V HA 0.460 4.579 4.120 -0.000 0.000 0.290 232 V C 0.638 176.696 176.094 -0.060 0.000 1.030 232 V CA -0.608 61.688 62.300 -0.006 0.000 0.881 232 V CB 1.857 33.703 31.823 0.039 0.000 0.983 232 V HN 0.431 nan 8.190 nan 0.000 0.445 233 Q N 3.293 123.063 119.800 -0.049 0.000 2.286 233 Q HA 0.193 4.532 4.340 -0.000 0.000 0.267 233 Q C 0.174 175.998 176.000 -0.293 0.000 1.028 233 Q CA -0.272 55.469 55.803 -0.104 0.000 0.901 233 Q CB 0.812 29.524 28.738 -0.043 0.000 1.183 233 Q HN 0.663 nan 8.270 nan 0.000 0.392 234 I N 2.277 122.604 120.570 -0.404 0.000 2.927 234 I HA 0.087 4.257 4.170 -0.000 0.000 0.268 234 I C 0.715 176.573 176.117 -0.432 0.000 1.153 234 I CA 0.970 61.771 61.300 -0.831 0.000 1.459 234 I CB -0.526 37.165 38.000 -0.515 0.000 1.149 234 I HN 0.648 nan 8.210 nan 0.000 0.443 235 H N 1.921 120.849 119.070 -0.236 0.000 3.038 235 H HA 0.229 4.784 4.556 -0.000 0.000 0.362 235 H C -2.192 173.107 175.328 -0.049 0.000 1.167 235 H CA -1.075 54.913 56.048 -0.099 0.000 1.197 235 H CB 3.457 33.183 29.762 -0.060 0.000 1.840 235 H HN -0.246 nan 8.280 nan 0.000 0.540 236 P HA -0.053 nan 4.420 nan 0.000 0.225 236 P C 0.873 178.221 177.300 0.080 0.000 1.156 236 P CA 1.381 64.451 63.100 -0.051 0.000 0.787 236 P CB 0.529 32.157 31.700 -0.121 0.000 0.802 237 T N -6.823 107.889 114.554 0.263 0.000 3.028 237 T HA 0.234 4.584 4.350 -0.000 0.000 0.262 237 T C 0.925 175.733 174.700 0.180 0.000 0.916 237 T CA -0.186 62.033 62.100 0.198 0.000 0.873 237 T CB -0.702 68.261 68.868 0.159 0.000 1.232 237 T HN -0.106 nan 8.240 nan 0.000 0.529 238 M N 3.270 122.994 119.600 0.207 0.000 3.706 238 M HA 0.410 4.890 4.480 -0.000 0.000 0.204 238 M C 0.527 176.937 176.300 0.184 0.000 1.455 238 M CA -0.300 54.993 55.300 -0.012 0.000 1.659 238 M CB -0.798 31.523 32.600 -0.466 0.000 1.076 238 M HN 0.456 nan 8.290 nan 0.000 0.577 239 G N 1.255 110.162 108.800 0.178 0.000 2.562 239 G HA2 0.580 4.539 3.960 -0.000 0.000 0.275 239 G HA3 0.580 4.539 3.960 -0.000 0.000 0.275 239 G C -0.751 174.253 174.900 0.172 0.000 1.196 239 G CA -0.709 44.485 45.100 0.157 0.000 0.908 239 G HN 0.534 nan 8.290 nan 0.000 0.524 240 L N -0.338 120.922 121.223 0.061 0.000 2.334 240 L HA 0.432 4.771 4.340 -0.000 0.000 0.272 240 L C 0.379 177.268 176.870 0.031 0.000 1.020 240 L CA -0.879 53.957 54.840 -0.007 0.000 0.812 240 L CB 1.891 43.901 42.059 -0.082 0.000 1.264 240 L HN 0.361 nan 8.230 nan 0.000 0.439 241 K N 1.673 122.085 120.400 0.021 0.000 2.249 241 K HA 0.561 4.881 4.320 -0.000 0.000 0.280 241 K C 0.440 177.031 176.600 -0.016 0.000 1.033 241 K CA 0.363 56.655 56.287 0.009 0.000 0.946 241 K CB 1.178 33.682 32.500 0.006 0.000 1.005 241 K HN 0.759 nan 8.250 nan 0.000 0.469 242 A N 2.323 125.115 122.820 -0.048 0.000 5.821 242 A HA -0.302 4.017 4.320 -0.000 0.000 0.282 242 A C -0.338 177.193 177.584 -0.089 0.000 2.032 242 A CA 0.985 52.944 52.037 -0.130 0.000 0.715 242 A CB -1.481 17.348 19.000 -0.285 0.000 1.178 242 A HN 1.121 nan 8.150 nan 0.000 0.370 243 H N -1.278 117.709 119.070 -0.137 0.000 2.591 243 H HA 0.044 4.600 4.556 -0.000 0.000 0.325 243 H C 1.149 176.514 175.328 0.061 0.000 1.096 243 H CA 1.578 57.557 56.048 -0.115 0.000 1.108 243 H CB -1.808 27.766 29.762 -0.312 0.000 1.590 243 H HN 2.284 nan 8.280 nan 0.000 0.399 244 S N -0.473 115.287 115.700 0.101 0.000 4.139 244 S HA -0.338 4.131 4.470 -0.000 0.000 0.603 244 S C 1.400 176.062 174.600 0.103 0.000 1.897 244 S CA 1.535 59.806 58.200 0.118 0.000 4.241 244 S CB -0.864 62.433 63.200 0.162 0.000 0.221 244 S HN 0.854 nan 8.310 nan 0.000 0.488 245 D N 2.470 122.938 120.400 0.114 0.000 2.325 245 D HA 0.412 5.052 4.640 -0.000 0.000 0.225 245 D C 1.175 177.517 176.300 0.071 0.000 1.096 245 D CA 1.081 55.122 54.000 0.068 0.000 0.844 245 D CB -0.612 40.211 40.800 0.039 0.000 0.925 245 D HN 1.518 nan 8.370 nan 0.000 0.513 246 G N 0.646 109.533 108.800 0.145 0.000 2.162 246 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 246 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 246 G C -0.044 174.924 174.900 0.113 0.000 0.976 246 G CA 0.101 45.307 45.100 0.177 0.000 0.655 246 G HN 0.483 nan 8.290 nan 0.000 0.533 247 D N 1.280 121.605 120.400 -0.124 0.000 2.489 247 D HA 0.307 4.947 4.640 -0.000 0.000 0.237 247 D C 2.079 177.994 176.300 -0.641 0.000 1.212 247 D CA 0.484 54.276 54.000 -0.347 0.000 1.058 247 D CB 0.345 40.941 40.800 -0.342 0.000 1.098 247 D HN 0.325 nan 8.370 nan 0.000 0.509 248 V N 3.075 122.701 119.914 -0.481 0.000 2.392 248 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 248 V C 2.571 178.388 176.094 -0.461 0.000 1.059 248 V CA 0.949 62.813 62.300 -0.727 0.000 1.051 248 V CB -0.929 30.444 31.823 -0.749 0.000 0.658 248 V HN 0.444 nan 8.190 nan 0.000 0.455 249 L N 0.793 121.811 121.223 -0.342 0.000 1.970 249 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 249 L C 2.722 179.472 176.870 -0.201 0.000 1.071 249 L CA 2.135 56.837 54.840 -0.231 0.000 0.751 249 L CB -0.665 41.294 42.059 -0.167 0.000 0.889 249 L HN 0.307 nan 8.230 nan 0.000 0.432 250 A N -1.009 121.666 122.820 -0.241 0.000 1.940 250 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 250 A C 1.906 179.452 177.584 -0.064 0.000 1.176 250 A CA 2.045 53.984 52.037 -0.163 0.000 0.631 250 A CB -1.207 17.682 19.000 -0.184 0.000 0.814 250 A HN 0.755 nan 8.150 nan 0.000 0.446 251 H N -1.685 117.328 119.070 -0.095 0.000 2.357 251 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 251 H C 2.672 177.941 175.328 -0.098 0.000 1.082 251 H CA 1.045 57.044 56.048 -0.082 0.000 1.342 251 H CB 0.081 29.792 29.762 -0.085 0.000 1.389 251 H HN 0.577 nan 8.280 nan 0.000 0.511 252 S N 0.663 116.338 115.700 -0.042 0.000 2.368 252 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 252 S C 2.117 176.698 174.600 -0.032 0.000 1.029 252 S CA 0.893 59.051 58.200 -0.070 0.000 0.988 252 S CB -0.255 62.859 63.200 -0.143 0.000 0.838 252 S HN 0.258 nan 8.310 nan 0.000 0.462 253 L N 1.796 122.993 121.223 -0.042 0.000 2.046 253 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 253 L C 2.379 179.239 176.870 -0.016 0.000 1.077 253 L CA 2.352 57.169 54.840 -0.037 0.000 0.747 253 L CB -1.543 40.483 42.059 -0.056 0.000 0.896 253 L HN 0.288 nan 8.230 nan 0.000 0.432 254 T N -0.415 114.148 114.554 0.015 0.000 2.665 254 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 254 T C 1.539 176.253 174.700 0.023 0.000 1.035 254 T CA 1.726 63.851 62.100 0.043 0.000 1.151 254 T CB -0.419 68.509 68.868 0.099 0.000 0.862 254 T HN 0.371 nan 8.240 nan 0.000 0.438 255 D N 0.894 121.306 120.400 0.019 0.000 2.123 255 D HA -0.019 4.620 4.640 -0.000 0.000 0.196 255 D C 2.288 178.589 176.300 0.000 0.000 0.992 255 D CA 1.228 55.234 54.000 0.009 0.000 0.833 255 D CB -0.447 40.364 40.800 0.018 0.000 0.954 255 D HN 0.406 nan 8.370 nan 0.000 0.455 256 A N 0.197 123.015 122.820 -0.003 0.000 1.898 256 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 256 A C 2.372 179.940 177.584 -0.027 0.000 1.181 256 A CA 0.904 52.934 52.037 -0.011 0.000 0.620 256 A CB -0.639 18.352 19.000 -0.014 0.000 0.819 256 A HN 0.225 nan 8.150 nan 0.000 0.442 257 I N -0.401 120.151 120.570 -0.029 0.000 2.252 257 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 257 I C 2.331 178.427 176.117 -0.035 0.000 1.102 257 I CA 1.039 62.321 61.300 -0.029 0.000 1.385 257 I CB -0.284 37.710 38.000 -0.011 0.000 1.064 257 I HN 0.277 nan 8.210 nan 0.000 0.414 258 L N 0.241 121.448 121.223 -0.027 0.000 2.093 258 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 258 L C 2.659 179.490 176.870 -0.065 0.000 1.085 258 L CA 1.481 56.291 54.840 -0.050 0.000 0.755 258 L CB -1.105 40.926 42.059 -0.048 0.000 0.904 258 L HN 0.314 nan 8.230 nan 0.000 0.435 259 G N -0.386 108.388 108.800 -0.044 0.000 2.418 259 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 259 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 259 G C 1.764 176.636 174.900 -0.047 0.000 1.158 259 G CA 0.733 45.813 45.100 -0.032 0.000 0.771 259 G HN 0.452 nan 8.290 nan 0.000 0.545 260 A N 0.813 123.588 122.820 -0.074 0.000 2.019 260 A HA 0.364 4.684 4.320 -0.000 0.000 0.219 260 A C 2.543 179.948 177.584 -0.299 0.000 1.164 260 A CA 1.993 53.969 52.037 -0.102 0.000 0.644 260 A CB -0.390 18.552 19.000 -0.098 0.000 0.805 260 A HN 0.780 nan 8.150 nan 0.000 0.449 261 A N -1.811 120.792 122.820 -0.361 0.000 2.275 261 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 261 A C 1.673 179.142 177.584 -0.192 0.000 1.201 261 A CA 1.057 52.773 52.037 -0.535 0.000 0.843 261 A CB -0.838 17.951 19.000 -0.353 0.000 0.873 261 A HN 1.840 nan 8.150 nan 0.000 0.492 262 G N -1.398 107.350 108.800 -0.086 0.000 2.176 262 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 262 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 262 G C 0.182 175.084 174.900 0.003 0.000 1.024 262 G CA 0.417 45.525 45.100 0.014 0.000 0.755 262 G HN 0.454 nan 8.290 nan 0.000 0.507 263 L N 0.398 121.590 121.223 -0.051 0.000 2.928 263 L HA 0.559 4.899 4.340 -0.000 0.000 0.246 263 L C 1.698 178.528 176.870 -0.067 0.000 1.239 263 L CA 1.097 55.891 54.840 -0.077 0.000 1.035 263 L CB -0.338 41.649 42.059 -0.120 0.000 1.360 263 L HN 1.410 nan 8.230 nan 0.000 0.529 264 G N 0.492 109.268 108.800 -0.040 0.000 2.496 264 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.243 264 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.243 264 G C -0.566 174.312 174.900 -0.036 0.000 1.176 264 G CA 0.092 45.171 45.100 -0.036 0.000 0.940 264 G HN 0.479 nan 8.290 nan 0.000 0.573 265 D N -1.815 118.558 120.400 -0.044 0.000 2.744 265 D HA 0.607 5.247 4.640 -0.000 0.000 0.304 265 D C 1.271 177.535 176.300 -0.059 0.000 1.179 265 D CA -0.142 53.837 54.000 -0.036 0.000 1.024 265 D CB 0.551 41.344 40.800 -0.011 0.000 1.453 265 D HN 0.881 nan 8.370 nan 0.000 0.529 266 I N -0.015 120.534 120.570 -0.035 0.000 2.286 266 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 266 I C 1.907 177.992 176.117 -0.053 0.000 1.115 266 I CA 1.795 63.077 61.300 -0.030 0.000 1.392 266 I CB -0.282 37.726 38.000 0.014 0.000 1.065 266 I HN 0.605 nan 8.210 nan 0.000 0.418 267 G N 0.049 108.828 108.800 -0.035 0.000 2.443 267 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.219 267 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.219 267 G C 1.443 176.323 174.900 -0.032 0.000 1.131 267 G CA 0.355 45.443 45.100 -0.020 0.000 0.775 267 G HN 0.373 nan 8.290 nan 0.000 0.547 268 E N -0.076 120.089 120.200 -0.058 0.000 2.158 268 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 268 E C 2.365 178.887 176.600 -0.129 0.000 0.982 268 E CA 0.339 56.698 56.400 -0.068 0.000 0.823 268 E CB -0.192 29.471 29.700 -0.062 0.000 0.766 268 E HN 0.423 nan 8.360 nan 0.000 0.468 269 L N -0.546 120.533 121.223 -0.240 0.000 2.127 269 L HA -0.020 4.319 4.340 -0.000 0.000 0.203 269 L C 0.390 176.895 176.870 -0.608 0.000 1.080 269 L CA 1.352 55.904 54.840 -0.479 0.000 0.768 269 L CB 0.048 41.689 42.059 -0.696 0.000 0.924 269 L HN -0.027 nan 8.230 nan 0.000 0.444 270 Y N 0.475 120.663 120.300 -0.187 0.000 2.748 270 Y HA 0.408 4.958 4.550 -0.000 0.000 0.359 270 Y C -2.172 173.633 175.900 -0.158 0.000 1.030 270 Y CA -2.809 55.050 58.100 -0.401 0.000 1.169 270 Y CB 0.051 37.885 38.460 -1.043 0.000 1.127 270 Y HN 0.069 nan 8.280 nan 0.000 0.644 271 P HA -0.017 nan 4.420 nan 0.000 0.265 271 P C 0.166 177.650 177.300 0.305 0.000 1.222 271 P CA 0.441 63.653 63.100 0.186 0.000 0.767 271 P CB 0.875 32.659 31.700 0.140 0.000 0.801 272 D N 1.537 122.061 120.400 0.207 0.000 2.538 272 D HA -0.004 4.636 4.640 -0.000 0.000 0.231 272 D C 1.421 177.773 176.300 0.085 0.000 1.229 272 D CA 0.163 54.300 54.000 0.229 0.000 0.828 272 D CB -0.111 40.796 40.800 0.178 0.000 1.035 272 D HN 0.140 nan 8.370 nan 0.000 0.495 273 T N -0.869 113.723 114.554 0.063 0.000 2.915 273 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 273 T C 0.816 175.517 174.700 0.003 0.000 1.071 273 T CA 1.466 63.578 62.100 0.019 0.000 1.132 273 T CB -0.041 68.839 68.868 0.020 0.000 0.878 273 T HN 0.177 nan 8.240 nan 0.000 0.479 274 D N 0.024 120.429 120.400 0.009 0.000 2.358 274 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 274 D C 0.898 177.181 176.300 -0.029 0.000 1.123 274 D CA -0.186 53.805 54.000 -0.014 0.000 0.833 274 D CB -0.646 40.142 40.800 -0.019 0.000 0.946 274 D HN 0.442 nan 8.370 nan 0.000 0.505 275 M N -0.588 119.001 119.600 -0.020 0.000 2.751 275 M HA -0.286 4.194 4.480 -0.000 0.000 0.199 275 M C 1.255 177.526 176.300 -0.049 0.000 0.550 275 M CA 0.547 55.830 55.300 -0.029 0.000 0.640 275 M CB -0.960 31.614 32.600 -0.044 0.000 2.351 275 M HN 0.148 nan 8.290 nan 0.000 0.613 276 K N 0.195 120.547 120.400 -0.081 0.000 2.147 276 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 276 K C 0.836 177.194 176.600 -0.404 0.000 1.049 276 K CA 1.562 57.688 56.287 -0.269 0.000 0.936 276 K CB 0.043 32.311 32.500 -0.387 0.000 0.722 276 K HN 0.516 nan 8.250 nan 0.000 0.446 277 F N 0.825 120.756 119.950 -0.032 0.000 2.660 277 F HA 0.183 4.710 4.527 -0.000 0.000 0.302 277 F C 1.718 177.491 175.800 -0.044 0.000 1.103 277 F CA -0.149 57.824 58.000 -0.045 0.000 1.340 277 F CB 0.253 39.215 39.000 -0.063 0.000 1.048 277 F HN -0.056 nan 8.300 nan 0.000 0.551 278 K N 1.210 121.643 120.400 0.055 0.000 2.144 278 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 278 K C 0.753 177.371 176.600 0.031 0.000 1.047 278 K CA 2.221 58.523 56.287 0.025 0.000 0.927 278 K CB -0.247 32.245 32.500 -0.013 0.000 0.716 278 K HN 0.377 nan 8.250 nan 0.000 0.454 279 N N -0.337 118.377 118.700 0.023 0.000 2.230 279 N HA 0.130 4.870 4.740 -0.000 0.000 0.202 279 N C -0.569 174.966 175.510 0.041 0.000 1.119 279 N CA -0.228 52.835 53.050 0.022 0.000 0.851 279 N CB 0.814 39.301 38.487 -0.000 0.000 0.990 279 N HN 0.178 nan 8.380 nan 0.000 0.497 280 A N 1.066 123.934 122.820 0.080 0.000 2.445 280 A HA 0.074 4.394 4.320 -0.000 0.000 0.242 280 A C 0.229 177.845 177.584 0.052 0.000 1.075 280 A CA -0.133 51.955 52.037 0.086 0.000 0.777 280 A CB 0.167 19.257 19.000 0.150 0.000 1.013 280 A HN 0.217 nan 8.150 nan 0.000 0.493 281 N N 1.859 120.577 118.700 0.030 0.000 2.415 281 N HA 0.101 4.841 4.740 -0.000 0.000 0.246 281 N C 0.827 176.339 175.510 0.003 0.000 1.078 281 N CA 0.195 53.256 53.050 0.019 0.000 0.942 281 N CB 0.777 39.275 38.487 0.018 0.000 1.140 281 N HN 0.462 nan 8.380 nan 0.000 0.501 282 S N 3.344 119.055 115.700 0.019 0.000 2.400 282 S HA -0.111 4.359 4.470 -0.000 0.000 0.232 282 S C 1.845 176.442 174.600 -0.005 0.000 1.025 282 S CA 0.935 59.152 58.200 0.028 0.000 0.993 282 S CB -0.027 63.181 63.200 0.013 0.000 0.808 282 S HN 0.604 nan 8.310 nan 0.000 0.478 283 M N 0.705 120.299 119.600 -0.010 0.000 2.254 283 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 283 M C 2.140 178.449 176.300 0.015 0.000 1.066 283 M CA 1.153 56.454 55.300 0.002 0.000 1.123 283 M CB -1.194 31.413 32.600 0.011 0.000 1.388 283 M HN 0.233 nan 8.290 nan 0.000 0.425 284 E N 0.876 121.081 120.200 0.008 0.000 2.107 284 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 284 E C 2.021 178.620 176.600 -0.001 0.000 0.982 284 E CA 0.997 57.405 56.400 0.013 0.000 0.809 284 E CB -0.278 29.430 29.700 0.013 0.000 0.756 284 E HN 0.478 nan 8.360 nan 0.000 0.459 285 L N 0.077 121.253 121.223 -0.079 0.000 2.046 285 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 285 L C 2.475 179.382 176.870 0.061 0.000 1.077 285 L CA 0.966 55.688 54.840 -0.198 0.000 0.747 285 L CB -0.673 41.077 42.059 -0.514 0.000 0.896 285 L HN 0.273 nan 8.230 nan 0.000 0.432 286 L N 0.571 121.829 121.223 0.058 0.000 1.989 286 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 286 L C 2.618 179.558 176.870 0.117 0.000 1.071 286 L CA 1.954 56.848 54.840 0.089 0.000 0.749 286 L CB -0.713 41.370 42.059 0.039 0.000 0.890 286 L HN 0.162 nan 8.230 nan 0.000 0.431 287 K N -0.941 119.516 120.400 0.096 0.000 2.063 287 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 287 K C 2.103 178.786 176.600 0.138 0.000 1.048 287 K CA 2.033 58.391 56.287 0.119 0.000 0.928 287 K CB -0.187 32.356 32.500 0.072 0.000 0.713 287 K HN 0.578 nan 8.250 nan 0.000 0.442 288 Q N -0.426 119.455 119.800 0.136 0.000 2.167 288 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 288 Q C 2.077 178.162 176.000 0.141 0.000 0.970 288 Q CA 1.177 57.066 55.803 0.144 0.000 0.855 288 Q CB -0.038 28.822 28.738 0.203 0.000 0.911 288 Q HN 0.427 nan 8.270 nan 0.000 0.438 289 A N 0.257 123.188 122.820 0.185 0.000 1.902 289 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 289 A C 1.870 179.530 177.584 0.128 0.000 1.181 289 A CA 1.231 53.337 52.037 0.116 0.000 0.623 289 A CB -0.795 18.286 19.000 0.136 0.000 0.818 289 A HN 0.467 nan 8.150 nan 0.000 0.443 290 Y N 1.384 121.694 120.300 0.016 0.000 2.224 290 Y HA -0.181 4.368 4.550 -0.000 0.000 0.289 290 Y C 1.793 177.697 175.900 0.006 0.000 1.146 290 Y CA 1.493 59.597 58.100 0.006 0.000 1.182 290 Y CB -0.409 38.055 38.460 0.006 0.000 0.983 290 Y HN 0.368 nan 8.280 nan 0.000 0.524 291 D N -0.035 120.328 120.400 -0.063 0.000 2.123 291 D HA -0.181 4.458 4.640 -0.000 0.000 0.196 291 D C 2.071 178.297 176.300 -0.122 0.000 0.992 291 D CA 1.307 55.224 54.000 -0.139 0.000 0.833 291 D CB -0.026 40.745 40.800 -0.047 0.000 0.954 291 D HN 0.246 nan 8.370 nan 0.000 0.455 292 K N 0.504 120.863 120.400 -0.068 0.000 2.103 292 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 292 K C 2.234 178.779 176.600 -0.092 0.000 1.048 292 K CA 0.344 56.582 56.287 -0.082 0.000 0.930 292 K CB -0.664 31.783 32.500 -0.088 0.000 0.716 292 K HN 0.137 nan 8.250 nan 0.000 0.444 293 V N 1.196 121.072 119.914 -0.062 0.000 2.453 293 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 293 V C 2.365 178.469 176.094 0.016 0.000 1.048 293 V CA 1.441 63.748 62.300 0.011 0.000 1.049 293 V CB -0.389 31.496 31.823 0.102 0.000 0.672 293 V HN 0.284 nan 8.190 nan 0.000 0.457 294 R N -0.176 120.214 120.500 -0.183 0.000 2.115 294 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 294 R C 2.254 178.498 176.300 -0.092 0.000 1.111 294 R CA 1.287 57.265 56.100 -0.204 0.000 0.976 294 R CB -0.222 29.826 30.300 -0.419 0.000 0.870 294 R HN 0.595 nan 8.270 nan 0.000 0.445 295 E N 0.834 120.993 120.200 -0.068 0.000 2.110 295 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 295 E C 1.617 178.280 176.600 0.104 0.000 0.988 295 E CA 1.262 57.669 56.400 0.012 0.000 0.804 295 E CB -0.071 29.627 29.700 -0.004 0.000 0.745 295 E HN 0.481 nan 8.360 nan 0.000 0.458 296 I N -3.633 116.936 120.570 -0.001 0.000 3.810 296 I HA 0.362 4.531 4.170 -0.000 0.000 0.322 296 I C 0.977 177.127 176.117 0.055 0.000 1.288 296 I CA 0.382 61.640 61.300 -0.069 0.000 1.143 296 I CB 0.290 38.051 38.000 -0.398 0.000 1.012 296 I HN 0.085 nan 8.210 nan 0.000 0.423 297 G N 0.795 109.649 108.800 0.091 0.000 2.144 297 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 297 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 297 G C -0.173 174.755 174.900 0.047 0.000 0.988 297 G CA -0.421 44.733 45.100 0.091 0.000 0.659 297 G HN 0.390 nan 8.290 nan 0.000 0.522 298 F N 0.205 120.281 119.950 0.211 0.000 2.497 298 F HA 0.771 5.298 4.527 -0.000 0.000 0.331 298 F C 0.556 176.478 175.800 0.203 0.000 1.060 298 F CA -0.589 57.532 58.000 0.202 0.000 0.989 298 F CB 1.802 40.853 39.000 0.085 0.000 1.245 298 F HN 0.090 nan 8.300 nan 0.000 0.486 299 E N 1.500 121.995 120.200 0.493 0.000 2.321 299 E HA 0.385 4.735 4.350 -0.000 0.000 0.278 299 E C -1.712 175.104 176.600 0.361 0.000 0.902 299 E CA -0.711 55.947 56.400 0.430 0.000 0.758 299 E CB 1.781 31.734 29.700 0.421 0.000 1.213 299 E HN 0.542 nan 8.360 nan 0.000 0.426 300 L N 5.243 126.668 121.223 0.335 0.000 2.416 300 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 300 L C 1.053 177.970 176.870 0.079 0.000 1.161 300 L CA 0.195 55.103 54.840 0.113 0.000 0.845 300 L CB 0.573 42.563 42.059 -0.114 0.000 1.119 300 L HN 0.736 nan 8.230 nan 0.000 0.464 301 I N 1.784 122.381 120.570 0.045 0.000 2.685 301 I HA 0.042 4.212 4.170 -0.000 0.000 0.251 301 I C 0.507 176.596 176.117 -0.048 0.000 1.102 301 I CA 0.388 61.702 61.300 0.024 0.000 1.442 301 I CB 0.223 38.254 38.000 0.052 0.000 1.194 301 I HN 0.788 nan 8.210 nan 0.000 0.448 302 N N 0.398 119.066 118.700 -0.052 0.000 3.046 302 N HA 0.373 5.113 4.740 -0.000 0.000 0.243 302 N C -1.527 173.938 175.510 -0.077 0.000 1.452 302 N CA -0.529 52.470 53.050 -0.086 0.000 0.882 302 N CB 2.187 40.641 38.487 -0.055 0.000 1.425 302 N HN -0.067 nan 8.380 nan 0.000 0.517 303 I N 0.214 120.735 120.570 -0.083 0.000 2.533 303 I HA 0.318 4.487 4.170 -0.000 0.000 0.290 303 I C -1.300 174.790 176.117 -0.045 0.000 1.056 303 I CA -0.450 60.808 61.300 -0.070 0.000 1.057 303 I CB 2.048 39.993 38.000 -0.093 0.000 1.240 303 I HN 0.535 nan 8.210 nan 0.000 0.423 304 D N 6.501 126.883 120.400 -0.030 0.000 2.780 304 D HA 0.675 5.315 4.640 -0.000 0.000 0.242 304 D C -1.234 175.058 176.300 -0.013 0.000 1.135 304 D CA -0.176 53.814 54.000 -0.016 0.000 0.859 304 D CB 1.964 42.761 40.800 -0.006 0.000 1.530 304 D HN 0.288 nan 8.370 nan 0.000 0.493 305 I N 2.042 122.606 120.570 -0.011 0.000 2.647 305 I HA 0.371 4.540 4.170 -0.000 0.000 0.295 305 I C -0.892 175.223 176.117 -0.002 0.000 1.078 305 I CA -0.988 60.305 61.300 -0.012 0.000 1.048 305 I CB 2.280 40.264 38.000 -0.026 0.000 1.239 305 I HN 0.362 nan 8.210 nan 0.000 0.421 306 C N 6.755 126.057 119.300 0.004 0.000 2.346 306 C HA 0.643 5.103 4.460 -0.000 0.000 0.326 306 C C -0.320 174.669 174.990 -0.002 0.000 1.224 306 C CA -0.335 58.689 59.018 0.010 0.000 1.408 306 C CB 0.456 28.212 27.740 0.026 0.000 2.089 306 C HN 0.515 nan 8.230 nan 0.000 0.456 307 V N 8.130 128.037 119.914 -0.012 0.000 2.432 307 V HA 0.400 4.520 4.120 -0.000 0.000 0.275 307 V C 0.178 176.263 176.094 -0.014 0.000 1.043 307 V CA 0.023 62.304 62.300 -0.031 0.000 0.925 307 V CB 1.344 33.149 31.823 -0.030 0.000 0.985 307 V HN 0.896 nan 8.190 nan 0.000 0.466 308 M N 5.156 124.741 119.600 -0.025 0.000 2.047 308 M HA 0.733 5.212 4.480 -0.000 0.000 0.342 308 M C -0.257 176.030 176.300 -0.021 0.000 1.058 308 M CA 0.024 55.313 55.300 -0.017 0.000 0.991 308 M CB 1.536 34.132 32.600 -0.006 0.000 1.474 308 M HN 0.707 nan 8.290 nan 0.000 0.419 309 A N 2.326 125.150 122.820 0.005 0.000 2.491 309 A HA 0.463 4.783 4.320 -0.000 0.000 0.293 309 A C -0.008 177.600 177.584 0.040 0.000 1.047 309 A CA -0.592 51.477 52.037 0.054 0.000 0.735 309 A CB 1.606 20.661 19.000 0.091 0.000 1.281 309 A HN 0.686 nan 8.150 nan 0.000 0.398 310 Q N 1.103 120.926 119.800 0.038 0.000 2.084 310 Q HA 0.087 4.426 4.340 -0.000 0.000 0.202 310 Q C 0.365 176.361 176.000 -0.007 0.000 0.978 310 Q CA 2.371 58.176 55.803 0.003 0.000 0.844 310 Q CB 0.109 28.838 28.738 -0.015 0.000 0.898 310 Q HN 0.808 nan 8.270 nan 0.000 0.426 311 S N -0.502 115.190 115.700 -0.013 0.000 2.570 311 S HA 0.560 5.029 4.470 -0.000 0.000 0.270 311 S C -2.768 171.825 174.600 -0.011 0.000 1.149 311 S CA -1.224 56.949 58.200 -0.046 0.000 0.837 311 S CB 1.985 65.104 63.200 -0.136 0.000 1.124 311 S HN 0.100 nan 8.310 nan 0.000 0.465 312 P HA 0.330 nan 4.420 nan 0.000 0.279 312 P C -1.050 176.292 177.300 0.069 0.000 1.276 312 P CA -0.667 62.443 63.100 0.017 0.000 0.801 312 P CB 0.551 32.282 31.700 0.052 0.000 1.127 313 K N 0.776 121.235 120.400 0.099 0.000 2.416 313 K HA 0.138 4.458 4.320 -0.000 0.000 0.283 313 K C 0.909 177.629 176.600 0.199 0.000 1.037 313 K CA -0.037 56.321 56.287 0.117 0.000 0.995 313 K CB 0.075 32.635 32.500 0.100 0.000 0.938 313 K HN 0.408 nan 8.250 nan 0.000 0.475 314 L N 3.889 125.216 121.223 0.173 0.000 2.585 314 L HA -0.011 4.329 4.340 -0.000 0.000 0.226 314 L C 2.188 179.205 176.870 0.243 0.000 1.113 314 L CA 0.150 55.139 54.840 0.247 0.000 0.876 314 L CB -0.215 41.925 42.059 0.135 0.000 1.072 314 L HN 0.721 nan 8.230 nan 0.000 0.468 315 K N 1.089 121.570 120.400 0.135 0.000 2.052 315 K HA -0.266 4.054 4.320 -0.000 0.000 0.215 315 K C 1.112 177.700 176.600 -0.019 0.000 1.053 315 K CA 2.288 58.605 56.287 0.050 0.000 0.934 315 K CB 0.027 32.540 32.500 0.021 0.000 0.717 315 K HN 0.228 nan 8.250 nan 0.000 0.450 316 D N -0.885 119.433 120.400 -0.138 0.000 2.363 316 D HA -0.055 4.585 4.640 -0.000 0.000 0.220 316 D C 0.864 176.824 176.300 -0.566 0.000 0.994 316 D CA 0.758 54.511 54.000 -0.411 0.000 0.890 316 D CB 0.060 40.495 40.800 -0.610 0.000 0.906 316 D HN 0.299 nan 8.370 nan 0.000 0.530 317 F N -0.007 119.948 119.950 0.008 0.000 2.706 317 F HA 0.255 4.782 4.527 -0.000 0.000 0.308 317 F C 2.007 177.809 175.800 0.002 0.000 1.095 317 F CA -0.297 57.707 58.000 0.006 0.000 1.244 317 F CB 0.411 39.417 39.000 0.011 0.000 1.063 317 F HN -0.248 nan 8.300 nan 0.000 0.582 318 K N 0.288 120.764 120.400 0.125 0.000 2.057 318 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 318 K C 2.020 178.653 176.600 0.054 0.000 1.049 318 K CA 1.208 57.544 56.287 0.082 0.000 0.931 318 K CB -0.114 32.418 32.500 0.053 0.000 0.714 318 K HN 0.136 nan 8.250 nan 0.000 0.440 319 Q N 0.139 119.959 119.800 0.033 0.000 2.084 319 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 319 Q C 2.211 178.231 176.000 0.033 0.000 0.978 319 Q CA 1.623 57.441 55.803 0.025 0.000 0.844 319 Q CB -0.351 28.392 28.738 0.008 0.000 0.898 319 Q HN 0.336 nan 8.270 nan 0.000 0.426 320 A N 0.662 123.510 122.820 0.046 0.000 1.902 320 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 320 A C 2.222 179.841 177.584 0.058 0.000 1.181 320 A CA 1.446 53.517 52.037 0.057 0.000 0.623 320 A CB -0.492 18.562 19.000 0.088 0.000 0.818 320 A HN 0.294 nan 8.150 nan 0.000 0.443 321 M N -0.995 118.647 119.600 0.071 0.000 2.080 321 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 321 M C 2.475 178.790 176.300 0.024 0.000 1.068 321 M CA 1.953 57.279 55.300 0.044 0.000 1.109 321 M CB -0.488 32.138 32.600 0.043 0.000 1.342 321 M HN 0.483 nan 8.290 nan 0.000 0.405 322 Q N -0.724 119.091 119.800 0.024 0.000 2.096 322 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 322 Q C 2.265 178.276 176.000 0.018 0.000 0.982 322 Q CA 2.047 57.858 55.803 0.013 0.000 0.850 322 Q CB -0.290 28.458 28.738 0.017 0.000 0.901 322 Q HN 0.495 nan 8.270 nan 0.000 0.422 323 S N 0.342 116.060 115.700 0.030 0.000 2.387 323 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 323 S C 1.695 176.328 174.600 0.056 0.000 1.026 323 S CA 1.352 59.575 58.200 0.039 0.000 0.972 323 S CB -0.155 63.064 63.200 0.031 0.000 0.814 323 S HN 0.316 nan 8.310 nan 0.000 0.477 324 N N 1.168 119.896 118.700 0.046 0.000 2.142 324 N HA 0.071 4.811 4.740 -0.000 0.000 0.186 324 N C 1.591 177.147 175.510 0.076 0.000 1.023 324 N CA 1.571 54.660 53.050 0.065 0.000 0.852 324 N CB -0.449 38.062 38.487 0.040 0.000 0.998 324 N HN 0.512 nan 8.380 nan 0.000 0.424 325 I N 0.245 120.833 120.570 0.031 0.000 2.208 325 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 325 I C 2.246 178.362 176.117 -0.002 0.000 1.097 325 I CA 1.185 62.485 61.300 -0.000 0.000 1.363 325 I CB -0.380 37.601 38.000 -0.032 0.000 1.051 325 I HN 0.162 nan 8.210 nan 0.000 0.413 326 A N -0.012 122.816 122.820 0.013 0.000 1.908 326 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 326 A C 2.374 179.989 177.584 0.051 0.000 1.181 326 A CA 1.963 54.006 52.037 0.011 0.000 0.627 326 A CB -1.074 17.938 19.000 0.020 0.000 0.818 326 A HN 0.565 nan 8.150 nan 0.000 0.445 327 H N -0.378 118.694 119.070 0.004 0.000 2.326 327 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 327 H C 2.039 177.381 175.328 0.024 0.000 1.081 327 H CA 1.997 58.056 56.048 0.018 0.000 1.334 327 H CB -0.250 29.523 29.762 0.018 0.000 1.385 327 H HN 0.405 nan 8.280 nan 0.000 0.504 328 T N 1.532 116.083 114.554 -0.005 0.000 2.699 328 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 328 T C 2.075 176.753 174.700 -0.037 0.000 1.036 328 T CA 1.516 63.593 62.100 -0.038 0.000 1.147 328 T CB -0.174 68.713 68.868 0.031 0.000 0.862 328 T HN 0.284 nan 8.240 nan 0.000 0.446 329 L N 0.512 121.723 121.223 -0.020 0.000 2.607 329 L HA 0.226 4.566 4.340 -0.000 0.000 0.228 329 L C 0.542 177.457 176.870 0.075 0.000 1.123 329 L CA -0.035 54.822 54.840 0.029 0.000 0.890 329 L CB -0.130 41.843 42.059 -0.142 0.000 1.103 329 L HN 0.183 nan 8.230 nan 0.000 0.468 330 D N 1.318 121.720 120.400 0.003 0.000 2.689 330 D HA -0.204 4.435 4.640 -0.000 0.000 0.237 330 D C -0.604 175.725 176.300 0.048 0.000 1.148 330 D CA 0.723 54.733 54.000 0.017 0.000 0.656 330 D CB -0.912 39.903 40.800 0.025 0.000 1.050 330 D HN 0.169 nan 8.370 nan 0.000 0.426 331 L N 0.203 121.433 121.223 0.012 0.000 2.333 331 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 331 L C 0.795 177.647 176.870 -0.030 0.000 1.010 331 L CA -1.160 53.667 54.840 -0.021 0.000 0.818 331 L CB 1.427 43.432 42.059 -0.091 0.000 1.306 331 L HN -0.059 nan 8.230 nan 0.000 0.430 332 D N 1.320 121.684 120.400 -0.060 0.000 2.424 332 D HA -0.014 4.626 4.640 -0.000 0.000 0.244 332 D C 0.786 177.009 176.300 -0.128 0.000 1.134 332 D CA 0.257 54.239 54.000 -0.030 0.000 0.881 332 D CB 1.588 42.432 40.800 0.074 0.000 1.191 332 D HN 0.568 nan 8.370 nan 0.000 0.445 333 E N 1.143 121.354 120.200 0.018 0.000 2.130 333 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 333 E C 1.803 178.410 176.600 0.013 0.000 0.998 333 E CA 1.073 57.487 56.400 0.023 0.000 0.806 333 E CB -0.138 29.611 29.700 0.082 0.000 0.738 333 E HN 0.622 nan 8.360 nan 0.000 0.459 334 F N 0.093 120.054 119.950 0.017 0.000 2.408 334 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 334 F C 1.635 177.442 175.800 0.010 0.000 1.090 334 F CA 0.641 58.649 58.000 0.013 0.000 1.427 334 F CB -0.177 38.830 39.000 0.013 0.000 1.070 334 F HN -0.215 nan 8.300 nan 0.000 0.549 335 R N 0.741 120.839 120.500 -0.669 0.000 2.313 335 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 335 R C -0.327 175.847 176.300 -0.209 0.000 0.958 335 R CA 0.098 55.897 56.100 -0.502 0.000 1.047 335 R CB 0.001 29.950 30.300 -0.585 0.000 0.955 335 R HN 0.250 nan 8.270 nan 0.000 0.481 336 I N 0.246 120.738 120.570 -0.130 0.000 2.465 336 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 336 I C -0.778 175.322 176.117 -0.027 0.000 1.014 336 I CA -1.100 60.156 61.300 -0.074 0.000 1.093 336 I CB 1.544 39.506 38.000 -0.064 0.000 1.267 336 I HN -0.093 nan 8.210 nan 0.000 0.431 337 N N 4.095 122.783 118.700 -0.020 0.000 2.336 337 N HA 0.621 5.360 4.740 -0.000 0.000 0.290 337 N C -1.721 173.787 175.510 -0.004 0.000 1.058 337 N CA -0.344 52.706 53.050 -0.001 0.000 0.865 337 N CB 2.190 40.682 38.487 0.008 0.000 1.581 337 N HN 0.299 nan 8.380 nan 0.000 0.480 338 V N 3.310 123.227 119.914 0.005 0.000 2.487 338 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 338 V C -0.282 175.820 176.094 0.013 0.000 1.028 338 V CA -0.624 61.679 62.300 0.005 0.000 0.860 338 V CB 1.431 33.259 31.823 0.008 0.000 0.991 338 V HN 0.615 nan 8.190 nan 0.000 0.427 339 K N 2.813 123.219 120.400 0.010 0.000 2.306 339 K HA 0.975 5.295 4.320 -0.000 0.000 0.236 339 K C -0.674 175.934 176.600 0.014 0.000 1.013 339 K CA -0.829 55.467 56.287 0.014 0.000 0.857 339 K CB 2.614 35.121 32.500 0.012 0.000 1.214 339 K HN 0.759 nan 8.250 nan 0.000 0.449 340 A N 0.373 123.203 122.820 0.017 0.000 2.572 340 A HA 0.695 5.014 4.320 -0.000 0.000 0.295 340 A C -1.245 176.348 177.584 0.014 0.000 1.072 340 A CA -0.576 51.471 52.037 0.017 0.000 0.691 340 A CB 2.197 21.214 19.000 0.028 0.000 1.291 340 A HN 0.530 nan 8.150 nan 0.000 0.404 341 T N 0.004 114.565 114.554 0.010 0.000 2.894 341 T HA 0.687 5.037 4.350 -0.000 0.000 0.309 341 T C 0.092 174.793 174.700 0.001 0.000 1.208 341 T CA 0.371 62.475 62.100 0.006 0.000 1.016 341 T CB 1.357 70.227 68.868 0.003 0.000 1.192 341 T HN 1.689 nan 8.240 nan 0.000 0.491 342 T N -0.164 114.389 114.554 -0.002 0.000 2.810 342 T HA 0.467 4.817 4.350 -0.000 0.000 0.277 342 T C 1.060 175.747 174.700 -0.023 0.000 0.973 342 T CA 0.201 62.294 62.100 -0.011 0.000 0.949 342 T CB 0.767 69.629 68.868 -0.009 0.000 1.075 342 T HN 0.789 nan 8.240 nan 0.000 0.537 343 T N -2.004 112.528 114.554 -0.037 0.000 3.248 343 T HA 0.279 4.629 4.350 -0.000 0.000 0.271 343 T C -0.073 174.607 174.700 -0.033 0.000 1.005 343 T CA -0.556 61.517 62.100 -0.044 0.000 0.902 343 T CB -0.523 68.296 68.868 -0.080 0.000 1.102 343 T HN 0.704 nan 8.240 nan 0.000 0.548 344 E N 1.794 121.980 120.200 -0.023 0.000 2.476 344 E HA -0.213 4.137 4.350 -0.000 0.000 0.251 344 E C 0.292 176.882 176.600 -0.017 0.000 1.130 344 E CA 0.939 57.329 56.400 -0.017 0.000 0.736 344 E CB -2.184 27.508 29.700 -0.014 0.000 1.298 344 E HN 0.919 nan 8.360 nan 0.000 0.400 345 K N -1.811 118.576 120.400 -0.021 0.000 3.341 345 K HA -0.215 4.105 4.320 -0.000 0.000 0.305 345 K C 0.322 176.911 176.600 -0.018 0.000 1.270 345 K CA 1.190 57.466 56.287 -0.019 0.000 0.897 345 K CB -1.299 31.194 32.500 -0.012 0.000 1.264 345 K HN 0.297 nan 8.250 nan 0.000 0.468 346 L N 0.591 121.797 121.223 -0.028 0.000 2.334 346 L HA 0.583 4.922 4.340 -0.000 0.000 0.275 346 L C 1.296 178.139 176.870 -0.045 0.000 1.036 346 L CA 0.175 55.001 54.840 -0.025 0.000 0.807 346 L CB 1.432 43.478 42.059 -0.022 0.000 1.231 346 L HN 0.352 nan 8.230 nan 0.000 0.438 347 G N 1.653 110.446 108.800 -0.012 0.000 2.752 347 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.234 347 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.234 347 G C 0.148 175.061 174.900 0.022 0.000 1.367 347 G CA 0.432 45.534 45.100 0.004 0.000 0.879 347 G HN 0.874 nan 8.290 nan 0.000 0.563 348 F N -0.614 119.366 119.950 0.050 0.000 2.161 348 F HA 0.049 4.575 4.527 -0.000 0.000 0.300 348 F C 2.448 178.294 175.800 0.076 0.000 1.089 348 F CA 2.015 60.051 58.000 0.060 0.000 1.282 348 F CB -0.559 38.477 39.000 0.061 0.000 1.010 348 F HN 0.327 nan 8.300 nan 0.000 0.485 349 I N 1.300 121.492 120.570 -0.631 0.000 2.202 349 I HA -0.126 4.043 4.170 -0.000 0.000 0.242 349 I C 2.920 178.977 176.117 -0.100 0.000 1.091 349 I CA 1.437 62.523 61.300 -0.357 0.000 1.368 349 I CB -1.320 36.397 38.000 -0.471 0.000 1.058 349 I HN 0.374 nan 8.210 nan 0.000 0.410 350 G N 0.472 109.209 108.800 -0.106 0.000 2.432 350 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.219 350 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.219 350 G C 1.775 176.670 174.900 -0.008 0.000 1.135 350 G CA 0.353 45.427 45.100 -0.044 0.000 0.767 350 G HN 0.290 nan 8.290 nan 0.000 0.550 351 R N 0.105 120.618 120.500 0.022 0.000 2.339 351 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 351 R C 0.602 176.933 176.300 0.050 0.000 1.018 351 R CA 0.361 56.488 56.100 0.045 0.000 1.036 351 R CB -0.084 30.266 30.300 0.084 0.000 0.899 351 R HN 0.276 nan 8.270 nan 0.000 0.473 352 K N -0.659 119.779 120.400 0.064 0.000 3.160 352 K HA -0.247 4.073 4.320 -0.000 0.000 0.280 352 K C 0.052 176.782 176.600 0.217 0.000 1.154 352 K CA 1.043 57.369 56.287 0.065 0.000 0.822 352 K CB -1.252 31.171 32.500 -0.128 0.000 1.239 352 K HN 0.400 nan 8.250 nan 0.000 0.489 353 E N 0.018 120.394 120.200 0.293 0.000 2.285 353 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 353 E C 1.160 178.015 176.600 0.425 0.000 0.997 353 E CA 0.820 57.414 56.400 0.325 0.000 0.845 353 E CB 0.330 30.200 29.700 0.283 0.000 0.782 353 E HN 0.529 nan 8.360 nan 0.000 0.491 354 G N 0.394 109.509 108.800 0.524 0.000 2.548 354 G HA2 0.510 4.470 3.960 -0.000 0.000 0.301 354 G HA3 0.510 4.470 3.960 -0.000 0.000 0.301 354 G C -1.480 173.529 174.900 0.182 0.000 1.349 354 G CA -0.710 44.561 45.100 0.286 0.000 0.792 354 G HN 0.059 nan 8.290 nan 0.000 0.481 355 M N -0.939 118.617 119.600 -0.074 0.000 2.550 355 M HA 0.905 5.385 4.480 -0.000 0.000 0.292 355 M C -0.852 175.381 176.300 -0.111 0.000 1.221 355 M CA -1.001 54.252 55.300 -0.078 0.000 0.873 355 M CB 2.355 34.859 32.600 -0.160 0.000 1.727 355 M HN 1.390 nan 8.290 nan 0.000 0.459 356 A N 1.659 124.400 122.820 -0.133 0.000 2.423 356 A HA 0.912 5.232 4.320 -0.000 0.000 0.304 356 A C -1.345 176.068 177.584 -0.285 0.000 1.104 356 A CA -0.822 51.044 52.037 -0.286 0.000 0.757 356 A CB 2.088 20.962 19.000 -0.211 0.000 1.313 356 A HN 0.776 nan 8.150 nan 0.000 0.423 357 V N 1.744 121.400 119.914 -0.430 0.000 2.525 357 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 357 V C -0.996 174.996 176.094 -0.171 0.000 1.034 357 V CA -0.389 61.763 62.300 -0.248 0.000 0.863 357 V CB 1.357 33.037 31.823 -0.238 0.000 0.999 357 V HN 0.835 nan 8.190 nan 0.000 0.423 358 L N 4.775 126.016 121.223 0.030 0.000 2.282 358 L HA 0.757 5.097 4.340 -0.000 0.000 0.288 358 L C 0.079 176.980 176.870 0.051 0.000 1.033 358 L CA 0.815 55.745 54.840 0.150 0.000 0.807 358 L CB 1.665 43.846 42.059 0.204 0.000 1.209 358 L HN 0.682 nan 8.230 nan 0.000 0.423 359 S N 2.498 118.224 115.700 0.045 0.000 2.513 359 S HA 0.795 5.265 4.470 -0.000 0.000 0.299 359 S C -0.873 173.736 174.600 0.014 0.000 1.087 359 S CA -0.706 57.499 58.200 0.009 0.000 1.012 359 S CB 1.736 64.927 63.200 -0.014 0.000 1.044 359 S HN 0.686 nan 8.310 nan 0.000 0.485 360 S N 1.389 117.089 115.700 -0.001 0.000 2.536 360 S HA 0.768 5.238 4.470 -0.000 0.000 0.287 360 S C -1.040 173.549 174.600 -0.018 0.000 1.101 360 S CA -0.665 57.533 58.200 -0.003 0.000 0.950 360 S CB 1.740 64.941 63.200 0.001 0.000 1.056 360 S HN 0.474 nan 8.310 nan 0.000 0.481 361 V N 2.570 122.474 119.914 -0.018 0.000 2.925 361 V HA 0.561 4.681 4.120 -0.000 0.000 0.311 361 V C -1.236 174.853 176.094 -0.009 0.000 1.104 361 V CA -0.823 61.461 62.300 -0.028 0.000 0.954 361 V CB 2.492 34.289 31.823 -0.044 0.000 1.022 361 V HN 0.820 nan 8.190 nan 0.000 0.427 362 N N 3.202 121.901 118.700 -0.002 0.000 2.354 362 N HA 0.678 5.418 4.740 -0.000 0.000 0.287 362 N C -1.312 174.229 175.510 0.050 0.000 1.016 362 N CA -0.313 52.754 53.050 0.029 0.000 0.871 362 N CB 2.017 40.523 38.487 0.031 0.000 1.299 362 N HN 0.520 nan 8.380 nan 0.000 0.482 363 L N 2.011 123.285 121.223 0.085 0.000 2.346 363 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 363 L C 0.328 177.335 176.870 0.228 0.000 1.007 363 L CA -0.806 54.111 54.840 0.127 0.000 0.818 363 L CB 1.754 43.794 42.059 -0.031 0.000 1.284 363 L HN 0.488 nan 8.230 nan 0.000 0.424 364 K N 1.349 121.908 120.400 0.265 0.000 2.313 364 K HA 0.487 4.807 4.320 -0.000 0.000 0.235 364 K C -1.215 175.557 176.600 0.287 0.000 1.035 364 K CA -0.896 55.530 56.287 0.233 0.000 0.868 364 K CB 1.184 33.807 32.500 0.206 0.000 1.232 364 K HN 0.245 nan 8.250 nan 0.000 0.459 365 Y N 0.726 121.202 120.300 0.293 0.000 2.425 365 Y HA 0.085 4.635 4.550 -0.000 0.000 0.331 365 Y C 0.386 176.390 175.900 0.173 0.000 1.157 365 Y CA -0.985 57.188 58.100 0.122 0.000 1.372 365 Y CB 0.394 38.881 38.460 0.045 0.000 1.253 365 Y HN 0.431 nan 8.280 nan 0.000 0.536 366 F N 4.002 124.098 119.950 0.243 0.000 2.612 366 F HA -0.071 4.456 4.527 -0.000 0.000 0.389 366 F C 0.310 176.186 175.800 0.126 0.000 1.055 366 F CA -0.661 57.453 58.000 0.190 0.000 1.232 366 F CB 0.191 39.309 39.000 0.195 0.000 1.044 366 F HN 0.424 nan 8.300 nan 0.000 0.560 367 D N 8.294 128.274 120.400 -0.699 0.000 2.494 367 D HA 0.022 4.661 4.640 -0.000 0.000 0.217 367 D C 0.959 176.561 176.300 -1.164 0.000 1.153 367 D CA -0.432 53.096 54.000 -0.787 0.000 0.954 367 D CB -0.174 40.376 40.800 -0.417 0.000 1.034 367 D HN 0.606 nan 8.370 nan 0.000 0.518 368 W N 2.406 123.235 121.300 -0.784 0.000 2.961 368 W HA -0.034 4.626 4.660 -0.000 0.000 0.240 368 W C 0.583 176.997 176.519 -0.175 0.000 1.305 368 W CA -0.067 57.010 57.345 -0.446 0.000 1.465 368 W CB -1.174 28.298 29.460 0.021 0.000 1.135 368 W HN 0.156 nan 8.180 nan 0.000 0.688 369 T N 1.914 116.209 114.554 -0.432 0.000 2.759 369 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 369 T C 1.094 175.763 174.700 -0.052 0.000 1.042 369 T CA 2.181 64.144 62.100 -0.228 0.000 1.140 369 T CB -0.287 68.336 68.868 -0.409 0.000 0.864 369 T HN 0.373 nan 8.240 nan 0.000 0.455 370 R N 0.000 120.438 120.500 -0.103 0.000 2.786 370 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 370 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 370 R CB 0.000 30.342 30.300 0.071 0.000 0.687 370 R HN 0.000 nan 8.270 nan 0.000 0.535