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 1kam_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKKIGIFGGT FDPPHNGHLL MANEVLYQAG LDEIWFMPNQ IPXXXXXXXX DATA SEQUENCE XDSFHRVEML KLAIQSNPSF KLELVEMERE GPSYTFDTVS LLKQRYPNDQ DATA SEQUENCE LFFIIGADMI EYLPKWYKLD ELLNLIQFIG VKRPGFHVET PYPLLFADVP DATA SEQUENCE EFEVSSTMIR ERFKSKKPTD YLIPDKVKKY VEENGLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.228 58.200 0.046 0.000 1.107 1 S CB 0.000 63.235 63.200 0.058 0.000 0.593 2 K N 1.582 122.011 120.400 0.047 0.000 2.259 2 K HA 0.511 4.831 4.320 -0.000 0.000 0.252 2 K C -1.405 175.205 176.600 0.016 0.000 0.936 2 K CA -0.602 55.703 56.287 0.031 0.000 0.810 2 K CB 1.947 34.469 32.500 0.038 0.000 1.143 2 K HN 0.058 nan 8.250 nan 0.000 0.427 3 K N 3.310 123.719 120.400 0.015 0.000 2.292 3 K HA 0.336 4.656 4.320 -0.000 0.000 0.270 3 K C -0.565 175.990 176.600 -0.075 0.000 1.062 3 K CA -0.584 55.754 56.287 0.084 0.000 0.916 3 K CB 0.636 33.152 32.500 0.027 0.000 1.166 3 K HN 0.276 nan 8.250 nan 0.000 0.458 4 I N 2.186 122.688 120.570 -0.114 0.000 2.377 4 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 4 I C 0.786 176.737 176.117 -0.277 0.000 0.987 4 I CA -0.659 60.372 61.300 -0.448 0.000 1.185 4 I CB 1.335 38.688 38.000 -1.079 0.000 1.341 4 I HN 0.597 nan 8.210 nan 0.000 0.455 5 G N 7.101 115.699 108.800 -0.336 0.000 2.377 5 G HA2 0.491 4.451 3.960 -0.000 0.000 0.316 5 G HA3 0.491 4.451 3.960 -0.000 0.000 0.316 5 G C -0.137 174.626 174.900 -0.229 0.000 1.115 5 G CA -0.353 44.603 45.100 -0.240 0.000 0.952 5 G HN 0.376 nan 8.290 nan 0.000 0.441 6 I N 3.219 123.679 120.570 -0.183 0.000 2.436 6 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 6 I C -0.631 175.372 176.117 -0.190 0.000 1.083 6 I CA -0.746 60.491 61.300 -0.105 0.000 1.372 6 I CB 0.556 38.555 38.000 -0.002 0.000 1.408 6 I HN 0.282 nan 8.210 nan 0.000 0.516 7 F N 6.664 126.433 119.950 -0.302 0.000 2.359 7 F HA 0.673 5.200 4.527 -0.001 0.000 0.369 7 F C 0.477 176.160 175.800 -0.195 0.000 1.084 7 F CA -1.250 56.517 58.000 -0.389 0.000 1.096 7 F CB 0.847 39.485 39.000 -0.605 0.000 1.335 7 F HN 0.443 nan 8.300 nan 0.000 0.457 8 G N 1.915 110.569 108.800 -0.243 0.000 2.537 8 G HA2 0.609 4.569 3.960 -0.000 0.000 0.273 8 G HA3 0.609 4.569 3.960 -0.000 0.000 0.273 8 G C -0.256 174.304 174.900 -0.566 0.000 1.189 8 G CA -0.007 44.944 45.100 -0.248 0.000 0.881 8 G HN 1.229 nan 8.290 nan 0.000 0.535 9 G N -1.626 106.818 108.800 -0.593 0.000 2.320 9 G HA2 0.478 4.437 3.960 -0.000 0.000 0.297 9 G HA3 0.478 4.437 3.960 -0.000 0.000 0.297 9 G C 0.496 174.917 174.900 -0.800 0.000 1.344 9 G CA 0.905 45.384 45.100 -1.035 0.000 0.851 9 G HN 1.227 nan 8.290 nan 0.000 0.567 10 T N -2.929 111.203 114.554 -0.703 0.000 3.031 10 T HA 0.254 4.604 4.350 -0.000 0.000 0.254 10 T C 1.259 175.840 174.700 -0.198 0.000 1.060 10 T CA 1.267 63.183 62.100 -0.307 0.000 1.135 10 T CB -0.310 68.462 68.868 -0.160 0.000 0.896 10 T HN 1.416 nan 8.240 nan 0.000 0.472 11 F N 1.973 121.814 119.950 -0.182 0.000 2.866 11 F HA -0.125 4.402 4.527 -0.000 0.000 0.254 11 F C -0.009 175.786 175.800 -0.009 0.000 1.009 11 F CA 0.335 58.228 58.000 -0.180 0.000 0.907 11 F CB -1.868 36.971 39.000 -0.267 0.000 0.859 11 F HN 0.324 nan 8.300 nan 0.000 0.842 12 D N 1.391 121.881 120.400 0.151 0.000 2.502 12 D HA 0.308 4.947 4.640 -0.000 0.000 0.301 12 D C -2.462 173.930 176.300 0.153 0.000 1.202 12 D CA -1.801 52.316 54.000 0.195 0.000 0.878 12 D CB 1.110 41.995 40.800 0.142 0.000 1.062 12 D HN 0.055 nan 8.370 nan 0.000 0.499 13 P HA 0.528 nan 4.420 nan 0.000 0.288 13 P C -2.948 174.540 177.300 0.312 0.000 1.297 13 P CA -2.053 61.218 63.100 0.284 0.000 0.864 13 P CB 1.315 33.229 31.700 0.357 0.000 1.237 14 P HA 0.250 nan 4.420 nan 0.000 0.274 14 P C -0.676 176.829 177.300 0.341 0.000 1.231 14 P CA 0.528 63.838 63.100 0.350 0.000 0.790 14 P CB 0.082 31.851 31.700 0.116 0.000 0.951 15 H N -1.501 117.839 119.070 0.450 0.000 2.942 15 H HA 0.443 4.999 4.556 -0.000 0.000 0.316 15 H C 0.518 175.913 175.328 0.112 0.000 1.323 15 H CA -0.837 55.291 56.048 0.133 0.000 1.144 15 H CB -0.389 29.329 29.762 -0.073 0.000 1.866 15 H HN -0.011 nan 8.280 nan 0.000 0.545 16 N N -0.170 118.710 118.700 0.300 0.000 2.205 16 N HA -0.094 4.645 4.740 -0.000 0.000 0.186 16 N C 1.928 177.614 175.510 0.294 0.000 1.015 16 N CA 1.675 54.899 53.050 0.290 0.000 0.862 16 N CB -0.669 38.019 38.487 0.334 0.000 0.986 16 N HN 0.827 nan 8.380 nan 0.000 0.429 17 G N -0.315 108.587 108.800 0.170 0.000 2.408 17 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 17 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 17 G C 1.251 176.302 174.900 0.252 0.000 1.150 17 G CA 0.684 45.826 45.100 0.069 0.000 0.776 17 G HN 0.463 nan 8.290 nan 0.000 0.542 18 H N -0.017 119.208 119.070 0.259 0.000 2.326 18 H HA 0.085 4.641 4.556 -0.000 0.000 0.301 18 H C 2.653 178.221 175.328 0.401 0.000 1.081 18 H CA 0.931 57.177 56.048 0.330 0.000 1.334 18 H CB -0.032 29.889 29.762 0.266 0.000 1.385 18 H HN 0.205 nan 8.280 nan 0.000 0.504 19 L N 0.029 121.567 121.223 0.525 0.000 2.046 19 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 19 L C 2.440 179.571 176.870 0.434 0.000 1.077 19 L CA 0.622 55.782 54.840 0.534 0.000 0.747 19 L CB -0.347 41.989 42.059 0.463 0.000 0.896 19 L HN 0.254 nan 8.230 nan 0.000 0.432 20 L N -0.265 121.168 121.223 0.351 0.000 2.017 20 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 20 L C 2.509 179.484 176.870 0.176 0.000 1.073 20 L CA 1.817 56.822 54.840 0.276 0.000 0.745 20 L CB -0.504 41.754 42.059 0.332 0.000 0.894 20 L HN 0.189 nan 8.230 nan 0.000 0.432 21 M N -1.132 118.539 119.600 0.118 0.000 2.117 21 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 21 M C 2.167 178.342 176.300 -0.208 0.000 1.065 21 M CA 1.995 57.267 55.300 -0.046 0.000 1.114 21 M CB -0.208 32.339 32.600 -0.090 0.000 1.361 21 M HN 0.442 nan 8.290 nan 0.000 0.408 22 A N 0.402 123.040 122.820 -0.303 0.000 1.902 22 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 22 A C 1.913 179.515 177.584 0.030 0.000 1.181 22 A CA 2.058 53.832 52.037 -0.439 0.000 0.623 22 A CB -1.212 17.389 19.000 -0.665 0.000 0.818 22 A HN 0.720 nan 8.150 nan 0.000 0.443 23 N N -0.890 117.999 118.700 0.315 0.000 2.188 23 N HA -0.144 4.595 4.740 -0.000 0.000 0.184 23 N C 1.541 177.154 175.510 0.170 0.000 1.018 23 N CA 1.160 54.412 53.050 0.337 0.000 0.858 23 N CB -0.052 38.606 38.487 0.286 0.000 0.989 23 N HN 0.412 nan 8.380 nan 0.000 0.426 24 E N 0.665 120.929 120.200 0.106 0.000 2.047 24 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 24 E C 2.186 178.822 176.600 0.059 0.000 0.987 24 E CA 0.609 57.064 56.400 0.093 0.000 0.799 24 E CB -0.387 29.348 29.700 0.058 0.000 0.752 24 E HN 0.197 nan 8.360 nan 0.000 0.449 25 V N 1.825 121.714 119.914 -0.041 0.000 2.343 25 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 25 V C 2.540 178.570 176.094 -0.106 0.000 1.051 25 V CA 1.452 63.684 62.300 -0.113 0.000 1.036 25 V CB -0.588 31.096 31.823 -0.233 0.000 0.654 25 V HN 0.159 nan 8.190 nan 0.000 0.451 26 L N -0.243 120.957 121.223 -0.038 0.000 1.990 26 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 26 L C 2.350 179.220 176.870 -0.000 0.000 1.072 26 L CA 2.519 57.357 54.840 -0.004 0.000 0.755 26 L CB -0.845 41.302 42.059 0.146 0.000 0.889 26 L HN 0.471 nan 8.230 nan 0.000 0.432 27 Y N -0.073 120.204 120.300 -0.037 0.000 2.184 27 Y HA -0.193 4.357 4.550 -0.001 0.000 0.290 27 Y C 2.549 178.418 175.900 -0.052 0.000 1.129 27 Y CA 1.991 60.068 58.100 -0.037 0.000 1.144 27 Y CB -0.326 38.124 38.460 -0.017 0.000 0.995 27 Y HN 0.364 nan 8.280 nan 0.000 0.513 28 Q N -0.460 119.243 119.800 -0.160 0.000 2.224 28 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 28 Q C 1.753 177.609 176.000 -0.240 0.000 0.970 28 Q CA 1.005 56.669 55.803 -0.232 0.000 0.865 28 Q CB -0.098 28.625 28.738 -0.025 0.000 0.922 28 Q HN 0.558 nan 8.270 nan 0.000 0.445 29 A N -0.043 122.632 122.820 -0.241 0.000 2.423 29 A HA 0.386 4.705 4.320 -0.000 0.000 0.246 29 A C 1.095 178.482 177.584 -0.329 0.000 1.278 29 A CA 0.364 52.231 52.037 -0.282 0.000 0.903 29 A CB -0.101 18.683 19.000 -0.361 0.000 0.997 29 A HN 0.326 nan 8.150 nan 0.000 0.510 30 G N 0.247 108.867 108.800 -0.300 0.000 2.371 30 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.299 30 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.299 30 G C 0.010 174.766 174.900 -0.240 0.000 1.014 30 G CA 0.734 45.686 45.100 -0.248 0.000 1.097 30 G HN 0.502 nan 8.290 nan 0.000 0.512 31 L N -0.932 120.136 121.223 -0.258 0.000 2.400 31 L HA 0.501 4.841 4.340 -0.000 0.000 0.264 31 L C 0.981 177.780 176.870 -0.118 0.000 1.061 31 L CA -1.087 53.596 54.840 -0.262 0.000 0.799 31 L CB 0.707 42.555 42.059 -0.350 0.000 1.240 31 L HN 0.020 nan 8.230 nan 0.000 0.461 32 D N -0.431 119.918 120.400 -0.085 0.000 2.323 32 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 32 D C 0.039 176.360 176.300 0.036 0.000 0.973 32 D CA 0.873 54.865 54.000 -0.013 0.000 0.890 32 D CB 0.846 41.647 40.800 0.003 0.000 1.011 32 D HN 0.537 nan 8.370 nan 0.000 0.499 33 E N -0.093 120.116 120.200 0.015 0.000 2.429 33 E HA 0.448 4.797 4.350 -0.000 0.000 0.276 33 E C -0.914 175.724 176.600 0.063 0.000 0.953 33 E CA -0.739 55.739 56.400 0.130 0.000 0.787 33 E CB 2.790 32.636 29.700 0.245 0.000 1.307 33 E HN -0.179 nan 8.360 nan 0.000 0.458 34 I N 1.417 122.146 120.570 0.266 0.000 2.436 34 I HA 0.290 4.459 4.170 -0.000 0.000 0.289 34 I C -1.156 175.222 176.117 0.434 0.000 1.010 34 I CA -0.707 60.676 61.300 0.138 0.000 1.098 34 I CB 0.927 38.918 38.000 -0.016 0.000 1.266 34 I HN 0.505 nan 8.210 nan 0.000 0.434 35 W N 6.227 127.551 121.300 0.040 0.000 2.329 35 W HA 0.403 5.062 4.660 -0.001 0.000 0.312 35 W C -0.475 176.088 176.519 0.073 0.000 1.054 35 W CA -1.172 56.227 57.345 0.091 0.000 1.245 35 W CB 0.554 30.018 29.460 0.008 0.000 1.255 35 W HN 0.166 nan 8.180 nan 0.000 0.436 36 F N 4.235 124.195 119.950 0.016 0.000 2.438 36 F HA 0.214 4.741 4.527 -0.000 0.000 0.360 36 F C 0.737 176.441 175.800 -0.160 0.000 1.118 36 F CA -0.490 57.370 58.000 -0.234 0.000 1.164 36 F CB 0.484 39.103 39.000 -0.636 0.000 1.131 36 F HN 0.039 nan 8.300 nan 0.000 0.527 37 M N 7.557 127.213 119.600 0.094 0.000 2.103 37 M HA 0.377 4.857 4.480 -0.000 0.000 0.350 37 M C -2.606 173.802 176.300 0.180 0.000 1.100 37 M CA -2.101 53.272 55.300 0.121 0.000 1.042 37 M CB 0.792 33.471 32.600 0.132 0.000 1.368 37 M HN 0.142 nan 8.290 nan 0.000 0.404 38 P HA 0.113 nan 4.420 nan 0.000 0.276 38 P C -1.059 176.286 177.300 0.075 0.000 1.235 38 P CA -0.249 62.977 63.100 0.209 0.000 0.772 38 P CB 0.283 32.085 31.700 0.170 0.000 0.871 39 N N 2.890 121.598 118.700 0.013 0.000 2.327 39 N HA 0.137 4.876 4.740 -0.000 0.000 0.257 39 N C -0.552 174.957 175.510 -0.002 0.000 1.281 39 N CA -0.178 52.867 53.050 -0.008 0.000 0.942 39 N CB 0.569 39.027 38.487 -0.047 0.000 1.199 39 N HN 0.491 nan 8.380 nan 0.000 0.532 40 Q N -0.783 119.010 119.800 -0.012 0.000 2.389 40 Q HA 0.525 4.865 4.340 -0.000 0.000 0.277 40 Q C -1.667 174.323 176.000 -0.016 0.000 1.082 40 Q CA -0.950 54.849 55.803 -0.006 0.000 0.810 40 Q CB 1.725 30.465 28.738 0.003 0.000 1.374 40 Q HN 0.674 nan 8.270 nan 0.000 0.422 41 I N 4.527 125.093 120.570 -0.006 0.000 2.321 41 I HA 0.483 4.652 4.170 -0.000 0.000 0.291 41 I C -2.106 174.011 176.117 -0.000 0.000 0.998 41 I CA -1.778 59.518 61.300 -0.006 0.000 1.227 41 I CB 0.917 38.918 38.000 0.002 0.000 1.368 41 I HN 0.623 nan 8.210 nan 0.000 0.466 53 S N -0.039 115.650 115.700 -0.018 0.000 2.374 53 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 53 S C 1.861 176.457 174.600 -0.008 0.000 1.037 53 S CA 1.838 60.042 58.200 0.008 0.000 1.024 53 S CB -0.652 62.578 63.200 0.050 0.000 0.861 53 S HN 0.508 nan 8.310 nan 0.000 0.456 54 F N 1.105 121.011 119.950 -0.073 0.000 2.269 54 F HA -0.059 4.468 4.527 -0.000 0.000 0.301 54 F C 1.895 177.677 175.800 -0.029 0.000 1.082 54 F CA 1.477 59.426 58.000 -0.084 0.000 1.360 54 F CB -1.026 37.894 39.000 -0.134 0.000 1.041 54 F HN 0.283 nan 8.300 nan 0.000 0.512 55 H N 0.148 118.722 119.070 -0.827 0.000 2.363 55 H HA 0.047 4.602 4.556 -0.000 0.000 0.301 55 H C 2.229 177.388 175.328 -0.281 0.000 1.074 55 H CA 1.263 56.988 56.048 -0.539 0.000 1.354 55 H CB -0.025 29.418 29.762 -0.531 0.000 1.397 55 H HN 0.209 nan 8.280 nan 0.000 0.516 56 R N 0.061 120.523 120.500 -0.064 0.000 2.075 56 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 56 R C 2.339 178.592 176.300 -0.079 0.000 1.126 56 R CA 1.144 57.227 56.100 -0.027 0.000 0.963 56 R CB -0.280 30.038 30.300 0.031 0.000 0.858 56 R HN 0.116 nan 8.270 nan 0.000 0.435 57 V N 1.452 121.326 119.914 -0.067 0.000 2.343 57 V HA -0.214 3.905 4.120 -0.000 0.000 0.247 57 V C 2.181 178.195 176.094 -0.133 0.000 1.051 57 V CA 1.734 63.988 62.300 -0.076 0.000 1.036 57 V CB -0.361 31.453 31.823 -0.015 0.000 0.654 57 V HN 0.272 nan 8.190 nan 0.000 0.451 58 E N -0.469 119.635 120.200 -0.160 0.000 2.106 58 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 58 E C 2.178 178.482 176.600 -0.493 0.000 0.984 58 E CA 1.242 57.473 56.400 -0.282 0.000 0.806 58 E CB -0.294 29.256 29.700 -0.249 0.000 0.750 58 E HN 0.557 nan 8.360 nan 0.000 0.458 59 M N 0.139 119.410 119.600 -0.548 0.000 2.175 59 M HA -0.098 4.381 4.480 -0.000 0.000 0.264 59 M C 2.407 178.557 176.300 -0.250 0.000 1.063 59 M CA 0.963 56.007 55.300 -0.428 0.000 1.119 59 M CB -0.213 32.243 32.600 -0.241 0.000 1.377 59 M HN 0.060 nan 8.290 nan 0.000 0.415 60 L N 0.180 121.258 121.223 -0.241 0.000 2.017 60 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 60 L C 2.474 179.170 176.870 -0.290 0.000 1.073 60 L CA 1.544 56.204 54.840 -0.299 0.000 0.745 60 L CB -0.446 41.405 42.059 -0.348 0.000 0.894 60 L HN 0.256 nan 8.230 nan 0.000 0.432 61 K N -0.145 120.115 120.400 -0.234 0.000 2.074 61 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 61 K C 2.038 178.545 176.600 -0.155 0.000 1.048 61 K CA 1.347 57.524 56.287 -0.184 0.000 0.926 61 K CB -0.287 32.132 32.500 -0.135 0.000 0.713 61 K HN 0.264 nan 8.250 nan 0.000 0.444 62 L N 0.292 121.422 121.223 -0.155 0.000 2.056 62 L HA -0.170 4.169 4.340 -0.000 0.000 0.207 62 L C 2.597 179.418 176.870 -0.081 0.000 1.078 62 L CA 1.071 55.851 54.840 -0.101 0.000 0.749 62 L CB -0.559 41.441 42.059 -0.098 0.000 0.901 62 L HN 0.225 nan 8.230 nan 0.000 0.433 63 A N 0.706 123.460 122.820 -0.110 0.000 1.930 63 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 63 A C 2.123 179.658 177.584 -0.082 0.000 1.175 63 A CA 1.784 53.778 52.037 -0.072 0.000 0.627 63 A CB -0.634 18.316 19.000 -0.084 0.000 0.815 63 A HN 0.593 nan 8.150 nan 0.000 0.443 64 I N -4.055 116.408 120.570 -0.177 0.000 3.427 64 I HA -0.012 4.158 4.170 -0.000 0.000 0.288 64 I C 1.923 178.001 176.117 -0.065 0.000 1.249 64 I CA 0.621 61.847 61.300 -0.124 0.000 1.421 64 I CB -0.483 37.328 38.000 -0.316 0.000 1.086 64 I HN 0.233 nan 8.210 nan 0.000 0.448 65 Q N 1.839 121.593 119.800 -0.076 0.000 2.084 65 Q HA -0.246 4.093 4.340 -0.000 0.000 0.215 65 Q C 2.089 178.057 176.000 -0.053 0.000 1.020 65 Q CA 2.752 58.521 55.803 -0.057 0.000 0.887 65 Q CB -0.309 28.403 28.738 -0.044 0.000 0.975 65 Q HN 0.596 nan 8.270 nan 0.000 0.413 66 S N 0.268 115.938 115.700 -0.051 0.000 2.660 66 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 66 S C 0.147 174.678 174.600 -0.115 0.000 0.963 66 S CA 0.036 58.199 58.200 -0.062 0.000 0.932 66 S CB -0.275 62.901 63.200 -0.040 0.000 0.775 66 S HN 0.291 nan 8.310 nan 0.000 0.531 67 N N 0.967 119.566 118.700 -0.168 0.000 2.569 67 N HA 0.268 5.008 4.740 -0.000 0.000 0.254 67 N C -2.513 172.863 175.510 -0.223 0.000 1.004 67 N CA -2.042 50.808 53.050 -0.334 0.000 0.904 67 N CB 1.321 39.312 38.487 -0.827 0.000 1.165 67 N HN -0.198 nan 8.380 nan 0.000 0.513 68 P HA -0.123 nan 4.420 nan 0.000 0.218 68 P C 0.494 177.794 177.300 0.000 0.000 1.146 68 P CA 1.130 64.199 63.100 -0.051 0.000 0.813 68 P CB 0.321 31.995 31.700 -0.042 0.000 0.778 69 S N -2.090 113.585 115.700 -0.043 0.000 2.562 69 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 69 S C 0.508 175.350 174.600 0.403 0.000 0.975 69 S CA 0.184 58.448 58.200 0.106 0.000 0.918 69 S CB -0.486 62.745 63.200 0.051 0.000 0.772 69 S HN 0.139 nan 8.310 nan 0.000 0.531 70 F N 2.311 122.327 119.950 0.110 0.000 2.404 70 F HA 0.457 4.984 4.527 -0.000 0.000 0.339 70 F C 0.584 176.422 175.800 0.063 0.000 1.105 70 F CA -0.991 57.098 58.000 0.148 0.000 1.087 70 F CB 0.962 39.956 39.000 -0.009 0.000 1.143 70 F HN -0.175 nan 8.300 nan 0.000 0.491 71 K N 2.834 123.426 120.400 0.319 0.000 2.444 71 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 71 K C -1.627 174.957 176.600 -0.027 0.000 0.993 71 K CA -1.157 55.160 56.287 0.051 0.000 0.847 71 K CB 2.769 35.202 32.500 -0.111 0.000 1.340 71 K HN 0.419 nan 8.250 nan 0.000 0.446 72 L N 1.522 122.645 121.223 -0.167 0.000 2.287 72 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 72 L C -0.780 175.967 176.870 -0.206 0.000 1.022 72 L CA -0.238 54.507 54.840 -0.158 0.000 0.814 72 L CB 1.244 43.200 42.059 -0.172 0.000 1.217 72 L HN 0.554 nan 8.230 nan 0.000 0.420 73 E N 4.426 124.554 120.200 -0.121 0.000 2.114 73 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 73 E C -0.723 175.858 176.600 -0.031 0.000 0.896 73 E CA -0.031 56.298 56.400 -0.119 0.000 0.750 73 E CB 0.742 30.448 29.700 0.010 0.000 1.121 73 E HN 0.694 nan 8.360 nan 0.000 0.413 74 L N 4.608 125.806 121.223 -0.043 0.000 2.791 74 L HA 0.201 4.541 4.340 -0.000 0.000 0.239 74 L C 1.674 178.552 176.870 0.014 0.000 1.203 74 L CA -0.185 54.649 54.840 -0.010 0.000 1.002 74 L CB 0.277 42.322 42.059 -0.024 0.000 1.295 74 L HN 0.458 nan 8.230 nan 0.000 0.504 75 V N 0.672 120.606 119.914 0.034 0.000 2.380 75 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 75 V C 2.139 178.259 176.094 0.045 0.000 1.063 75 V CA 2.212 64.542 62.300 0.050 0.000 1.055 75 V CB -0.005 31.870 31.823 0.086 0.000 0.657 75 V HN 0.608 nan 8.190 nan 0.000 0.455 76 E N -0.789 119.439 120.200 0.047 0.000 2.418 76 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 76 E C 1.986 178.601 176.600 0.025 0.000 1.026 76 E CA 0.904 57.326 56.400 0.036 0.000 0.862 76 E CB -0.102 29.619 29.700 0.035 0.000 0.799 76 E HN 0.586 nan 8.360 nan 0.000 0.518 77 M N 0.642 120.256 119.600 0.024 0.000 2.514 77 M HA 0.050 4.529 4.480 -0.000 0.000 0.258 77 M C 0.449 176.758 176.300 0.016 0.000 1.119 77 M CA 0.607 55.919 55.300 0.019 0.000 1.111 77 M CB -0.221 32.390 32.600 0.017 0.000 1.390 77 M HN -0.015 nan 8.290 nan 0.000 0.475 78 E N 1.760 121.970 120.200 0.017 0.000 2.415 78 E HA 0.044 4.394 4.350 -0.000 0.000 0.262 78 E C 0.223 176.832 176.600 0.015 0.000 1.038 78 E CA -0.148 56.260 56.400 0.014 0.000 0.921 78 E CB 0.659 30.369 29.700 0.016 0.000 0.950 78 E HN 0.182 nan 8.360 nan 0.000 0.438 79 R N 1.976 122.482 120.500 0.011 0.000 2.502 79 R HA -0.108 4.232 4.340 -0.000 0.000 0.292 79 R C -0.310 176.000 176.300 0.016 0.000 0.998 79 R CA 0.583 56.690 56.100 0.011 0.000 1.056 79 R CB 0.010 30.314 30.300 0.007 0.000 0.939 79 R HN 0.666 nan 8.270 nan 0.000 0.411 80 E N 0.540 120.751 120.200 0.019 0.000 2.971 80 E HA -0.214 4.135 4.350 -0.000 0.000 0.278 80 E C 0.206 176.825 176.600 0.030 0.000 1.009 80 E CA 0.556 56.971 56.400 0.025 0.000 0.862 80 E CB -1.502 28.211 29.700 0.023 0.000 1.436 80 E HN 0.902 nan 8.360 nan 0.000 0.434 81 G N 1.691 110.509 108.800 0.028 0.000 2.606 81 G HA2 0.396 4.355 3.960 -0.000 0.000 0.252 81 G HA3 0.396 4.355 3.960 -0.000 0.000 0.252 81 G C -1.528 173.397 174.900 0.042 0.000 1.206 81 G CA -0.728 44.392 45.100 0.034 0.000 0.861 81 G HN -0.001 nan 8.290 nan 0.000 0.561 82 P HA 0.199 nan 4.420 nan 0.000 0.276 82 P C 0.242 177.566 177.300 0.041 0.000 1.252 82 P CA -0.167 62.974 63.100 0.068 0.000 0.802 82 P CB 1.846 33.592 31.700 0.076 0.000 1.035 83 S N -1.145 114.570 115.700 0.025 0.000 2.692 83 S HA 0.136 4.605 4.470 -0.000 0.000 0.269 83 S C 0.169 174.683 174.600 -0.143 0.000 1.080 83 S CA -0.293 57.853 58.200 -0.089 0.000 1.058 83 S CB -0.578 62.503 63.200 -0.197 0.000 0.982 83 S HN 0.337 nan 8.310 nan 0.000 0.534 84 Y N 3.199 123.531 120.300 0.054 0.000 2.319 84 Y HA 0.381 4.930 4.550 -0.001 0.000 0.328 84 Y C 2.086 178.013 175.900 0.046 0.000 1.133 84 Y CA 0.259 58.392 58.100 0.055 0.000 1.265 84 Y CB 0.846 39.346 38.460 0.065 0.000 1.218 84 Y HN 0.080 nan 8.280 nan 0.000 0.508 85 T N 2.908 117.553 114.554 0.152 0.000 2.653 85 T HA -0.325 4.024 4.350 -0.000 0.000 0.268 85 T C 1.661 176.358 174.700 -0.005 0.000 1.035 85 T CA 1.882 63.971 62.100 -0.019 0.000 1.154 85 T CB -0.489 68.261 68.868 -0.197 0.000 0.862 85 T HN 0.702 nan 8.240 nan 0.000 0.441 86 F N 2.346 122.273 119.950 -0.039 0.000 2.126 86 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 86 F C 1.940 177.734 175.800 -0.010 0.000 1.096 86 F CA 1.592 59.564 58.000 -0.046 0.000 1.255 86 F CB -0.314 38.653 39.000 -0.056 0.000 0.997 86 F HN 0.079 nan 8.300 nan 0.000 0.479 87 D N -0.783 119.706 120.400 0.149 0.000 2.103 87 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 87 D C 2.333 178.632 176.300 -0.001 0.000 0.978 87 D CA 1.937 55.982 54.000 0.075 0.000 0.829 87 D CB -0.879 40.030 40.800 0.182 0.000 0.981 87 D HN 0.255 nan 8.370 nan 0.000 0.464 88 T N 0.847 115.421 114.554 0.034 0.000 2.708 88 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 88 T C 2.261 176.964 174.700 0.004 0.000 1.037 88 T CA 0.825 62.948 62.100 0.038 0.000 1.146 88 T CB -0.357 68.554 68.868 0.072 0.000 0.865 88 T HN -0.040 nan 8.240 nan 0.000 0.435 89 V N 1.360 121.230 119.914 -0.074 0.000 2.358 89 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 89 V C 2.713 178.723 176.094 -0.140 0.000 1.047 89 V CA 1.703 63.939 62.300 -0.105 0.000 1.035 89 V CB -0.765 30.936 31.823 -0.203 0.000 0.658 89 V HN 0.431 nan 8.190 nan 0.000 0.452 90 S N 0.041 115.586 115.700 -0.258 0.000 2.370 90 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 90 S C 1.877 176.417 174.600 -0.102 0.000 1.033 90 S CA 1.836 59.880 58.200 -0.260 0.000 1.011 90 S CB -0.415 62.553 63.200 -0.386 0.000 0.852 90 S HN 0.438 nan 8.310 nan 0.000 0.457 91 L N 1.897 123.093 121.223 -0.046 0.000 2.027 91 L HA 0.033 4.372 4.340 -0.000 0.000 0.206 91 L C 1.949 178.856 176.870 0.062 0.000 1.074 91 L CA 1.589 56.435 54.840 0.010 0.000 0.745 91 L CB -0.727 41.351 42.059 0.031 0.000 0.898 91 L HN 0.286 nan 8.230 nan 0.000 0.433 92 L N -0.756 120.534 121.223 0.112 0.000 2.079 92 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 92 L C 2.553 179.563 176.870 0.233 0.000 1.081 92 L CA 1.431 56.421 54.840 0.251 0.000 0.752 92 L CB -0.640 41.578 42.059 0.265 0.000 0.896 92 L HN 0.267 nan 8.230 nan 0.000 0.433 93 K N -0.322 120.132 120.400 0.089 0.000 2.148 93 K HA -0.224 4.095 4.320 -0.000 0.000 0.204 93 K C 2.158 178.786 176.600 0.047 0.000 1.050 93 K CA 1.139 57.457 56.287 0.053 0.000 0.942 93 K CB -0.048 32.433 32.500 -0.031 0.000 0.724 93 K HN 0.323 nan 8.250 nan 0.000 0.446 94 Q N 0.657 120.471 119.800 0.022 0.000 2.172 94 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 94 Q C 1.702 177.685 176.000 -0.027 0.000 0.964 94 Q CA 1.064 56.864 55.803 -0.005 0.000 0.855 94 Q CB 0.277 29.006 28.738 -0.016 0.000 0.918 94 Q HN 0.207 nan 8.270 nan 0.000 0.444 95 R N -1.204 119.279 120.500 -0.028 0.000 2.161 95 R HA -0.010 4.329 4.340 -0.000 0.000 0.213 95 R C 0.015 176.054 176.300 -0.435 0.000 1.055 95 R CA 0.609 56.572 56.100 -0.229 0.000 0.996 95 R CB 0.493 30.641 30.300 -0.253 0.000 0.901 95 R HN 0.195 nan 8.270 nan 0.000 0.456 96 Y N -0.734 119.614 120.300 0.081 0.000 2.470 96 Y HA 0.292 4.842 4.550 -0.000 0.000 0.352 96 Y C -1.999 173.925 175.900 0.041 0.000 0.967 96 Y CA -2.208 55.947 58.100 0.091 0.000 1.121 96 Y CB 1.270 39.830 38.460 0.166 0.000 1.149 96 Y HN -0.040 nan 8.280 nan 0.000 0.641 97 P HA -0.106 nan 4.420 nan 0.000 0.222 97 P C 0.831 178.163 177.300 0.053 0.000 1.147 97 P CA 1.433 64.565 63.100 0.054 0.000 0.790 97 P CB 0.417 32.129 31.700 0.020 0.000 0.780 98 N N -1.031 117.715 118.700 0.077 0.000 2.353 98 N HA 0.018 4.758 4.740 -0.000 0.000 0.185 98 N C 0.167 175.717 175.510 0.066 0.000 1.098 98 N CA 0.667 53.755 53.050 0.063 0.000 0.872 98 N CB -0.034 38.493 38.487 0.066 0.000 0.970 98 N HN 0.251 nan 8.380 nan 0.000 0.467 99 D N 0.612 121.065 120.400 0.088 0.000 2.332 99 D HA 0.093 4.733 4.640 -0.000 0.000 0.252 99 D C -0.068 176.226 176.300 -0.010 0.000 1.050 99 D CA -0.259 53.770 54.000 0.049 0.000 0.970 99 D CB 1.599 42.434 40.800 0.058 0.000 1.141 99 D HN -0.058 nan 8.370 nan 0.000 0.485 100 Q N 1.341 121.125 119.800 -0.026 0.000 2.368 100 Q HA 0.383 4.722 4.340 -0.000 0.000 0.256 100 Q C -1.113 174.807 176.000 -0.133 0.000 0.980 100 Q CA -0.550 55.198 55.803 -0.092 0.000 0.887 100 Q CB 0.517 29.239 28.738 -0.027 0.000 1.221 100 Q HN 0.335 nan 8.270 nan 0.000 0.458 101 L N 4.195 125.264 121.223 -0.256 0.000 2.334 101 L HA 0.550 4.889 4.340 -0.000 0.000 0.277 101 L C -0.711 175.923 176.870 -0.393 0.000 1.075 101 L CA -0.604 54.096 54.840 -0.232 0.000 0.804 101 L CB 0.570 42.517 42.059 -0.186 0.000 1.174 101 L HN 0.594 nan 8.230 nan 0.000 0.438 102 F N 1.504 121.339 119.950 -0.191 0.000 2.563 102 F HA 0.478 5.005 4.527 -0.001 0.000 0.316 102 F C -0.427 175.265 175.800 -0.180 0.000 1.076 102 F CA -0.637 57.264 58.000 -0.166 0.000 0.921 102 F CB 1.883 40.777 39.000 -0.176 0.000 1.209 102 F HN 0.130 nan 8.300 nan 0.000 0.462 103 F N 3.453 123.233 119.950 -0.284 0.000 2.467 103 F HA 0.656 5.182 4.527 -0.001 0.000 0.336 103 F C -0.617 174.948 175.800 -0.391 0.000 1.123 103 F CA -1.043 56.676 58.000 -0.468 0.000 0.964 103 F CB 0.838 39.265 39.000 -0.955 0.000 1.136 103 F HN 0.255 nan 8.300 nan 0.000 0.447 104 I N 7.806 127.953 120.570 -0.705 0.000 2.342 104 I HA 0.401 4.570 4.170 -0.000 0.000 0.291 104 I C -0.156 175.764 176.117 -0.329 0.000 1.010 104 I CA -0.369 60.681 61.300 -0.416 0.000 1.308 104 I CB 0.725 38.513 38.000 -0.353 0.000 1.400 104 I HN 0.524 nan 8.210 nan 0.000 0.488 105 I N 2.077 122.609 120.570 -0.064 0.000 3.279 105 I HA 0.792 4.962 4.170 -0.000 0.000 0.315 105 I C 0.131 176.294 176.117 0.077 0.000 1.187 105 I CA -1.092 60.253 61.300 0.074 0.000 0.953 105 I CB 1.781 39.944 38.000 0.271 0.000 1.279 105 I HN 0.472 nan 8.210 nan 0.000 0.465 106 G N 0.692 109.550 108.800 0.097 0.000 2.406 106 G HA2 0.447 4.407 3.960 -0.000 0.000 0.251 106 G HA3 0.447 4.407 3.960 -0.000 0.000 0.251 106 G C 0.765 175.734 174.900 0.115 0.000 1.271 106 G CA -0.091 45.065 45.100 0.092 0.000 0.859 106 G HN 1.053 nan 8.290 nan 0.000 0.540 107 A N 1.715 124.619 122.820 0.139 0.000 2.070 107 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 107 A C 1.894 179.570 177.584 0.153 0.000 1.159 107 A CA 1.905 54.068 52.037 0.210 0.000 0.656 107 A CB -0.079 19.118 19.000 0.329 0.000 0.800 107 A HN 0.684 nan 8.150 nan 0.000 0.453 108 D N -1.365 119.094 120.400 0.099 0.000 2.350 108 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 108 D C 1.590 177.885 176.300 -0.009 0.000 1.031 108 D CA 0.397 54.410 54.000 0.021 0.000 0.861 108 D CB -0.521 40.337 40.800 0.097 0.000 0.926 108 D HN 0.470 nan 8.370 nan 0.000 0.520 109 M N 0.969 120.600 119.600 0.053 0.000 2.106 109 M HA -0.144 4.336 4.480 -0.000 0.000 0.259 109 M C 1.661 177.968 176.300 0.012 0.000 1.068 109 M CA 1.719 57.060 55.300 0.069 0.000 1.100 109 M CB -0.079 32.580 32.600 0.099 0.000 1.351 109 M HN 0.192 nan 8.290 nan 0.000 0.404 110 I N -4.071 116.451 120.570 -0.080 0.000 3.974 110 I HA 0.183 4.353 4.170 -0.000 0.000 0.334 110 I C 1.084 177.126 176.117 -0.125 0.000 1.437 110 I CA -0.256 60.951 61.300 -0.155 0.000 1.113 110 I CB -0.242 37.500 38.000 -0.429 0.000 1.063 110 I HN 0.029 nan 8.210 nan 0.000 0.400 111 E N 1.842 121.883 120.200 -0.265 0.000 2.153 111 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 111 E C 1.060 177.429 176.600 -0.384 0.000 0.988 111 E CA 1.673 57.836 56.400 -0.394 0.000 0.811 111 E CB -0.182 29.048 29.700 -0.783 0.000 0.746 111 E HN 0.805 nan 8.360 nan 0.000 0.466 112 Y N -0.498 119.882 120.300 0.133 0.000 2.468 112 Y HA 0.248 4.798 4.550 -0.000 0.000 0.268 112 Y C 0.796 176.757 175.900 0.101 0.000 1.177 112 Y CA -0.500 57.663 58.100 0.104 0.000 1.265 112 Y CB 0.252 38.757 38.460 0.074 0.000 1.103 112 Y HN -0.188 nan 8.280 nan 0.000 0.522 113 L N 3.753 125.094 121.223 0.197 0.000 2.350 113 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 113 L C -1.811 175.176 176.870 0.195 0.000 1.099 113 L CA -1.993 52.961 54.840 0.189 0.000 0.808 113 L CB 0.585 42.775 42.059 0.219 0.000 1.149 113 L HN -0.016 nan 8.230 nan 0.000 0.442 114 P HA 0.158 nan 4.420 nan 0.000 0.284 114 P C -1.116 176.251 177.300 0.113 0.000 1.292 114 P CA -0.864 62.278 63.100 0.069 0.000 0.800 114 P CB 0.704 32.394 31.700 -0.016 0.000 1.188 115 K N 0.229 120.661 120.400 0.053 0.000 2.473 115 K HA -0.003 4.317 4.320 -0.000 0.000 0.277 115 K C -1.316 175.336 176.600 0.087 0.000 1.052 115 K CA 0.642 56.965 56.287 0.059 0.000 1.114 115 K CB -0.497 31.983 32.500 -0.034 0.000 0.869 115 K HN 0.410 nan 8.250 nan 0.000 0.481 116 W N 7.281 128.540 121.300 -0.068 0.000 3.036 116 W HA 0.209 4.868 4.660 -0.000 0.000 0.337 116 W C -0.690 175.817 176.519 -0.019 0.000 1.055 116 W CA -1.283 55.995 57.345 -0.112 0.000 1.248 116 W CB 0.272 29.708 29.460 -0.040 0.000 1.335 116 W HN 0.644 nan 8.180 nan 0.000 0.446 117 Y N 3.109 123.548 120.300 0.231 0.000 2.224 117 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 117 Y C 2.284 178.052 175.900 -0.219 0.000 1.146 117 Y CA 1.341 59.445 58.100 0.007 0.000 1.182 117 Y CB -0.430 38.049 38.460 0.032 0.000 0.983 117 Y HN 0.180 nan 8.280 nan 0.000 0.524 118 K N -0.035 120.139 120.400 -0.377 0.000 2.063 118 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 118 K C 2.184 178.434 176.600 -0.583 0.000 1.048 118 K CA 0.936 56.851 56.287 -0.620 0.000 0.928 118 K CB -0.969 30.905 32.500 -1.043 0.000 0.713 118 K HN 0.305 nan 8.250 nan 0.000 0.442 119 L N 2.038 122.866 121.223 -0.658 0.000 2.027 119 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 119 L C 1.487 178.211 176.870 -0.244 0.000 1.074 119 L CA 1.932 56.519 54.840 -0.421 0.000 0.745 119 L CB -0.606 41.290 42.059 -0.271 0.000 0.898 119 L HN 0.082 nan 8.230 nan 0.000 0.433 120 D N -0.387 119.962 120.400 -0.084 0.000 2.144 120 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 120 D C 2.014 178.289 176.300 -0.042 0.000 0.984 120 D CA 1.179 55.178 54.000 -0.002 0.000 0.834 120 D CB -0.078 40.793 40.800 0.119 0.000 0.955 120 D HN 0.431 nan 8.370 nan 0.000 0.465 121 E N 0.553 120.715 120.200 -0.063 0.000 2.085 121 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 121 E C 2.259 178.876 176.600 0.029 0.000 0.994 121 E CA 0.323 56.703 56.400 -0.032 0.000 0.801 121 E CB -0.483 29.155 29.700 -0.103 0.000 0.743 121 E HN 0.236 nan 8.360 nan 0.000 0.453 122 L N 0.835 122.038 121.223 -0.034 0.000 2.056 122 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 122 L C 2.303 179.163 176.870 -0.016 0.000 1.078 122 L CA 1.318 56.179 54.840 0.035 0.000 0.749 122 L CB -0.547 41.471 42.059 -0.069 0.000 0.901 122 L HN 0.057 nan 8.230 nan 0.000 0.433 123 L N -0.378 120.708 121.223 -0.228 0.000 2.275 123 L HA -0.158 4.181 4.340 -0.000 0.000 0.215 123 L C 1.965 178.830 176.870 -0.008 0.000 1.119 123 L CA 1.103 55.793 54.840 -0.249 0.000 0.790 123 L CB -0.614 41.266 42.059 -0.299 0.000 0.919 123 L HN 0.405 nan 8.230 nan 0.000 0.443 124 N N 0.045 118.748 118.700 0.004 0.000 2.422 124 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 124 N C 1.649 177.173 175.510 0.024 0.000 1.080 124 N CA 0.463 53.523 53.050 0.018 0.000 0.893 124 N CB 0.200 38.694 38.487 0.012 0.000 0.973 124 N HN 0.269 nan 8.380 nan 0.000 0.456 125 L N -0.555 120.698 121.223 0.050 0.000 2.131 125 L HA 0.261 4.601 4.340 -0.000 0.000 0.206 125 L C 0.357 177.216 176.870 -0.019 0.000 1.087 125 L CA 0.771 55.619 54.840 0.014 0.000 0.767 125 L CB 0.248 42.317 42.059 0.016 0.000 0.917 125 L HN 0.132 nan 8.230 nan 0.000 0.441 126 I N -0.936 119.663 120.570 0.048 0.000 2.841 126 I HA 0.139 4.309 4.170 -0.000 0.000 0.298 126 I C -0.986 175.178 176.117 0.077 0.000 1.304 126 I CA -0.821 60.467 61.300 -0.020 0.000 1.019 126 I CB 2.098 40.051 38.000 -0.078 0.000 1.282 126 I HN -0.098 nan 8.210 nan 0.000 0.432 127 Q N 4.947 124.675 119.800 -0.121 0.000 2.281 127 Q HA 0.276 4.615 4.340 -0.000 0.000 0.267 127 Q C -1.811 174.255 176.000 0.110 0.000 1.053 127 Q CA 0.487 56.262 55.803 -0.046 0.000 0.905 127 Q CB 0.273 28.812 28.738 -0.331 0.000 1.195 127 Q HN 0.393 nan 8.270 nan 0.000 0.398 128 F N 4.296 124.254 119.950 0.012 0.000 2.396 128 F HA 0.395 4.922 4.527 -0.001 0.000 0.343 128 F C 0.216 176.020 175.800 0.007 0.000 1.104 128 F CA -0.612 57.422 58.000 0.057 0.000 1.161 128 F CB 0.765 39.777 39.000 0.021 0.000 1.146 128 F HN 0.454 nan 8.300 nan 0.000 0.522 129 I N 2.644 123.267 120.570 0.088 0.000 2.355 129 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 129 I C 0.354 176.454 176.117 -0.029 0.000 0.999 129 I CA -0.549 60.740 61.300 -0.018 0.000 1.163 129 I CB 1.392 39.356 38.000 -0.061 0.000 1.316 129 I HN 0.654 nan 8.210 nan 0.000 0.454 130 G N 6.177 114.916 108.800 -0.100 0.000 2.329 130 G HA2 0.487 4.446 3.960 -0.000 0.000 0.309 130 G HA3 0.487 4.446 3.960 -0.000 0.000 0.309 130 G C -0.453 174.515 174.900 0.113 0.000 1.110 130 G CA -0.283 44.830 45.100 0.021 0.000 0.923 130 G HN 0.340 nan 8.290 nan 0.000 0.430 131 V N 3.326 123.286 119.914 0.077 0.000 2.546 131 V HA 0.501 4.621 4.120 -0.000 0.000 0.284 131 V C 0.421 176.571 176.094 0.093 0.000 1.050 131 V CA -0.076 62.262 62.300 0.062 0.000 0.981 131 V CB 0.948 32.769 31.823 -0.003 0.000 0.990 131 V HN 0.959 nan 8.190 nan 0.000 0.474 132 K N 4.441 124.890 120.400 0.081 0.000 2.522 132 K HA 0.668 4.988 4.320 -0.000 0.000 0.275 132 K C -0.959 175.628 176.600 -0.022 0.000 1.006 132 K CA -1.219 55.092 56.287 0.040 0.000 0.890 132 K CB 2.013 34.559 32.500 0.077 0.000 1.475 132 K HN 0.348 nan 8.250 nan 0.000 0.441 133 R N 0.561 120.987 120.500 -0.124 0.000 2.539 133 R HA 0.225 4.564 4.340 -0.000 0.000 0.275 133 R C -2.360 173.897 176.300 -0.072 0.000 1.077 133 R CA -1.756 54.233 56.100 -0.185 0.000 1.097 133 R CB 0.060 30.075 30.300 -0.476 0.000 1.018 133 R HN 0.413 nan 8.270 nan 0.000 0.483 134 P HA -0.118 nan 4.420 nan 0.000 0.260 134 P C 0.344 177.754 177.300 0.183 0.000 1.172 134 P CA 1.450 64.587 63.100 0.061 0.000 0.760 134 P CB 0.404 32.135 31.700 0.051 0.000 0.773 135 G N 3.056 111.932 108.800 0.125 0.000 2.584 135 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.229 135 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.229 135 G C -0.824 174.207 174.900 0.218 0.000 1.320 135 G CA -0.489 44.686 45.100 0.124 0.000 0.891 135 G HN 0.487 nan 8.290 nan 0.000 0.573 136 F N -1.605 118.269 119.950 -0.127 0.000 2.092 136 F HA -0.028 4.499 4.527 -0.001 0.000 0.464 136 F C 0.450 176.091 175.800 -0.265 0.000 1.227 136 F CA 1.273 59.240 58.000 -0.054 0.000 1.492 136 F CB -0.973 38.019 39.000 -0.013 0.000 2.390 136 F HN 0.920 nan 8.300 nan 0.000 0.725 137 H N 1.274 120.369 119.070 0.043 0.000 2.489 137 H HA 0.698 5.254 4.556 -0.000 0.000 0.343 137 H C -0.710 174.607 175.328 -0.019 0.000 1.086 137 H CA -1.043 54.975 56.048 -0.049 0.000 1.198 137 H CB 1.707 31.423 29.762 -0.076 0.000 1.490 137 H HN 0.418 nan 8.280 nan 0.000 0.504 138 V N 4.646 124.556 119.914 -0.007 0.000 2.288 138 V HA 0.048 4.168 4.120 -0.000 0.000 0.266 138 V C 0.787 176.914 176.094 0.055 0.000 1.048 138 V CA -0.425 61.901 62.300 0.042 0.000 0.842 138 V CB 0.380 32.257 31.823 0.089 0.000 1.064 138 V HN 0.784 nan 8.190 nan 0.000 0.472 139 E N 2.393 122.637 120.200 0.072 0.000 1.928 139 E HA -0.118 4.231 4.350 -0.000 0.000 0.215 139 E C 0.881 177.531 176.600 0.083 0.000 0.926 139 E CA 0.759 57.197 56.400 0.064 0.000 0.951 139 E CB -0.641 29.091 29.700 0.053 0.000 0.826 139 E HN 0.656 nan 8.360 nan 0.000 0.587 140 T N 4.513 119.109 114.554 0.070 0.000 2.196 140 T HA -0.103 4.247 4.350 -0.000 0.000 0.176 140 T C -2.370 172.369 174.700 0.064 0.000 1.047 140 T CA -0.133 62.003 62.100 0.059 0.000 1.355 140 T CB -0.510 68.435 68.868 0.129 0.000 0.970 140 T HN 0.064 nan 8.240 nan 0.000 0.419 141 P HA 0.440 nan 4.420 nan 0.000 0.271 141 P C -0.740 176.349 177.300 -0.352 0.000 1.233 141 P CA 0.021 63.053 63.100 -0.114 0.000 0.764 141 P CB 0.298 31.924 31.700 -0.122 0.000 0.825 142 Y N 2.329 122.668 120.300 0.066 0.000 2.604 142 Y HA 0.297 4.847 4.550 -0.001 0.000 0.331 142 Y C -2.226 173.682 175.900 0.014 0.000 1.158 142 Y CA -2.323 55.790 58.100 0.021 0.000 1.056 142 Y CB 1.337 39.793 38.460 -0.008 0.000 1.330 142 Y HN 0.280 nan 8.280 nan 0.000 0.457 143 P HA 0.292 nan 4.420 nan 0.000 0.269 143 P C -1.403 175.914 177.300 0.029 0.000 1.263 143 P CA 0.290 63.438 63.100 0.080 0.000 0.813 143 P CB 0.291 32.026 31.700 0.059 0.000 0.868 144 L N 4.024 125.214 121.223 -0.055 0.000 2.526 144 L HA 0.393 4.732 4.340 -0.000 0.000 0.263 144 L C -1.253 175.310 176.870 -0.512 0.000 0.943 144 L CA -0.761 53.902 54.840 -0.295 0.000 0.859 144 L CB 2.217 43.976 42.059 -0.499 0.000 1.313 144 L HN 0.131 nan 8.230 nan 0.000 0.406 145 L N 3.856 124.868 121.223 -0.352 0.000 2.312 145 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 145 L C -1.113 175.508 176.870 -0.415 0.000 1.070 145 L CA 0.394 55.093 54.840 -0.235 0.000 0.805 145 L CB 0.730 42.773 42.059 -0.026 0.000 1.174 145 L HN 0.371 nan 8.230 nan 0.000 0.434 146 F N 3.470 123.444 119.950 0.039 0.000 2.470 146 F HA 0.781 5.308 4.527 -0.000 0.000 0.329 146 F C 0.317 176.112 175.800 -0.008 0.000 1.072 146 F CA -0.514 57.499 58.000 0.022 0.000 0.989 146 F CB 1.807 40.821 39.000 0.024 0.000 1.193 146 F HN 0.570 nan 8.300 nan 0.000 0.481 147 A N 1.564 124.490 122.820 0.178 0.000 2.375 147 A HA 0.544 4.864 4.320 -0.000 0.000 0.295 147 A C -1.654 175.976 177.584 0.077 0.000 1.066 147 A CA -0.825 51.258 52.037 0.076 0.000 0.722 147 A CB 0.619 19.617 19.000 -0.003 0.000 1.206 147 A HN 0.598 nan 8.150 nan 0.000 0.435 148 D N 1.747 122.186 120.400 0.065 0.000 2.325 148 D HA 0.434 5.074 4.640 -0.000 0.000 0.251 148 D C -0.367 175.955 176.300 0.037 0.000 1.196 148 D CA 0.463 54.491 54.000 0.046 0.000 0.866 148 D CB 1.492 42.317 40.800 0.042 0.000 1.101 148 D HN 0.164 nan 8.370 nan 0.000 0.476 149 V N 4.903 124.830 119.914 0.022 0.000 2.540 149 V HA 0.336 4.456 4.120 -0.000 0.000 0.302 149 V C -2.195 173.910 176.094 0.018 0.000 1.035 149 V CA -1.941 60.374 62.300 0.024 0.000 0.873 149 V CB 2.186 34.020 31.823 0.017 0.000 0.992 149 V HN 0.363 nan 8.190 nan 0.000 0.428 150 P HA 0.097 nan 4.420 nan 0.000 0.267 150 P C -0.231 177.092 177.300 0.039 0.000 1.205 150 P CA -0.030 63.079 63.100 0.014 0.000 0.765 150 P CB 0.444 32.145 31.700 0.002 0.000 0.828 151 E N 3.820 124.030 120.200 0.017 0.000 2.417 151 E HA 0.062 4.411 4.350 -0.000 0.000 0.261 151 E C -1.224 175.456 176.600 0.133 0.000 1.000 151 E CA 0.036 56.464 56.400 0.047 0.000 0.919 151 E CB -0.004 29.693 29.700 -0.006 0.000 0.955 151 E HN 0.410 nan 8.360 nan 0.000 0.455 152 F N 4.803 124.741 119.950 -0.020 0.000 2.610 152 F HA 0.158 4.684 4.527 -0.001 0.000 0.355 152 F C -0.090 175.685 175.800 -0.042 0.000 1.140 152 F CA -0.872 57.116 58.000 -0.020 0.000 1.037 152 F CB 1.106 40.109 39.000 0.005 0.000 1.287 152 F HN 0.510 nan 8.300 nan 0.000 0.457 153 E N 6.061 126.420 120.200 0.265 0.000 2.467 153 E HA 0.138 4.488 4.350 -0.000 0.000 0.321 153 E C -1.376 175.141 176.600 -0.139 0.000 1.388 153 E CA -0.105 56.314 56.400 0.032 0.000 1.508 153 E CB 0.451 30.177 29.700 0.044 0.000 1.250 153 E HN 0.388 nan 8.360 nan 0.000 0.500 154 V N 1.984 121.654 119.914 -0.407 0.000 2.769 154 V HA 0.667 4.787 4.120 -0.000 0.000 0.312 154 V C -0.802 174.895 176.094 -0.662 0.000 1.061 154 V CA -0.185 61.733 62.300 -0.637 0.000 0.931 154 V CB 2.166 33.333 31.823 -1.094 0.000 1.010 154 V HN 0.478 nan 8.190 nan 0.000 0.433 155 S N 3.189 118.555 115.700 -0.557 0.000 2.618 155 S HA 0.466 4.936 4.470 -0.000 0.000 0.277 155 S C 0.567 175.050 174.600 -0.195 0.000 1.138 155 S CA 0.057 58.076 58.200 -0.303 0.000 0.844 155 S CB 1.610 64.730 63.200 -0.134 0.000 1.127 155 S HN 0.746 nan 8.310 nan 0.000 0.474 156 S N 0.936 116.674 115.700 0.063 0.000 2.382 156 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 156 S C 1.760 176.328 174.600 -0.054 0.000 1.027 156 S CA 1.935 60.188 58.200 0.087 0.000 0.991 156 S CB -0.728 62.548 63.200 0.128 0.000 0.823 156 S HN 0.841 nan 8.310 nan 0.000 0.469 157 T N 2.923 117.445 114.554 -0.055 0.000 2.746 157 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 157 T C 1.869 176.512 174.700 -0.095 0.000 1.039 157 T CA 1.609 63.668 62.100 -0.068 0.000 1.142 157 T CB -0.369 68.473 68.868 -0.044 0.000 0.866 157 T HN 0.567 nan 8.240 nan 0.000 0.444 158 M N 0.710 120.240 119.600 -0.117 0.000 2.159 158 M HA -0.085 4.394 4.480 -0.000 0.000 0.263 158 M C 1.784 177.986 176.300 -0.164 0.000 1.063 158 M CA 1.771 56.992 55.300 -0.132 0.000 1.110 158 M CB -0.390 32.114 32.600 -0.160 0.000 1.374 158 M HN 0.071 nan 8.290 nan 0.000 0.411 159 I N 0.974 121.428 120.570 -0.194 0.000 2.226 159 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 159 I C 2.598 178.597 176.117 -0.198 0.000 1.100 159 I CA 1.508 62.666 61.300 -0.236 0.000 1.374 159 I CB -1.483 36.421 38.000 -0.161 0.000 1.057 159 I HN 0.457 nan 8.210 nan 0.000 0.413 160 R N 0.580 120.956 120.500 -0.208 0.000 2.091 160 R HA -0.164 4.175 4.340 -0.000 0.000 0.238 160 R C 2.083 178.369 176.300 -0.023 0.000 1.136 160 R CA 1.126 57.087 56.100 -0.231 0.000 0.959 160 R CB -0.187 29.936 30.300 -0.295 0.000 0.856 160 R HN 0.388 nan 8.270 nan 0.000 0.437 161 E N 0.507 120.679 120.200 -0.047 0.000 2.106 161 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 161 E C 1.993 178.584 176.600 -0.015 0.000 0.984 161 E CA 0.915 57.308 56.400 -0.012 0.000 0.806 161 E CB -0.154 29.529 29.700 -0.028 0.000 0.750 161 E HN 0.315 nan 8.360 nan 0.000 0.458 162 R N -0.331 120.117 120.500 -0.086 0.000 2.081 162 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 162 R C 2.315 178.568 176.300 -0.078 0.000 1.131 162 R CA 1.057 57.078 56.100 -0.131 0.000 0.960 162 R CB -0.337 29.809 30.300 -0.258 0.000 0.856 162 R HN 0.134 nan 8.270 nan 0.000 0.436 163 F N 1.358 121.301 119.950 -0.012 0.000 2.134 163 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 163 F C 2.254 178.081 175.800 0.045 0.000 1.097 163 F CA 1.370 59.392 58.000 0.036 0.000 1.264 163 F CB -0.266 38.795 39.000 0.100 0.000 1.001 163 F HN -0.102 nan 8.300 nan 0.000 0.479 164 K N -0.143 120.398 120.400 0.236 0.000 2.057 164 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 164 K C 1.927 178.583 176.600 0.093 0.000 1.049 164 K CA 1.760 58.135 56.287 0.147 0.000 0.931 164 K CB -0.455 32.112 32.500 0.112 0.000 0.714 164 K HN 0.279 nan 8.250 nan 0.000 0.440 165 S N 0.505 116.243 115.700 0.065 0.000 2.593 165 S HA 0.108 4.577 4.470 -0.000 0.000 0.217 165 S C 0.085 174.707 174.600 0.036 0.000 0.966 165 S CA -0.119 58.103 58.200 0.037 0.000 0.914 165 S CB -0.158 63.050 63.200 0.014 0.000 0.776 165 S HN 0.197 nan 8.310 nan 0.000 0.523 166 K N 0.392 120.829 120.400 0.061 0.000 3.129 166 K HA -0.159 4.161 4.320 -0.000 0.000 0.273 166 K C -0.603 176.007 176.600 0.018 0.000 1.123 166 K CA 0.707 57.029 56.287 0.058 0.000 0.800 166 K CB -1.609 30.921 32.500 0.051 0.000 1.238 166 K HN 0.532 nan 8.250 nan 0.000 0.492 167 K N 0.474 120.863 120.400 -0.019 0.000 2.087 167 K HA 0.340 4.659 4.320 -0.000 0.000 0.255 167 K C -2.414 174.134 176.600 -0.086 0.000 0.988 167 K CA -2.120 54.140 56.287 -0.045 0.000 0.915 167 K CB 0.721 33.187 32.500 -0.057 0.000 1.043 167 K HN -0.199 nan 8.250 nan 0.000 0.457 168 P HA -0.024 nan 4.420 nan 0.000 0.269 168 P C 0.021 177.231 177.300 -0.151 0.000 1.209 168 P CA 0.109 63.161 63.100 -0.080 0.000 0.776 168 P CB 0.531 32.215 31.700 -0.027 0.000 0.876 169 T N -3.072 111.368 114.554 -0.190 0.000 3.091 169 T HA 0.182 4.531 4.350 -0.000 0.000 0.277 169 T C -0.091 174.521 174.700 -0.147 0.000 0.996 169 T CA -0.468 61.484 62.100 -0.247 0.000 0.897 169 T CB -0.763 67.812 68.868 -0.488 0.000 1.109 169 T HN 0.189 nan 8.240 nan 0.000 0.534 170 D N 1.810 122.120 120.400 -0.151 0.000 2.488 170 D HA 0.234 4.873 4.640 -0.000 0.000 0.238 170 D C -0.110 176.071 176.300 -0.199 0.000 1.138 170 D CA 0.299 54.098 54.000 -0.336 0.000 0.873 170 D CB -0.158 40.323 40.800 -0.531 0.000 1.183 170 D HN 0.400 nan 8.370 nan 0.000 0.458 171 Y N -1.207 119.128 120.300 0.059 0.000 4.916 171 Y HA -0.314 4.236 4.550 -0.001 0.000 0.247 171 Y C 1.045 177.050 175.900 0.175 0.000 0.962 171 Y CA 0.068 58.228 58.100 0.101 0.000 1.933 171 Y CB -1.585 36.920 38.460 0.074 0.000 1.451 171 Y HN 0.400 nan 8.280 nan 0.000 0.539 172 L N -0.240 121.081 121.223 0.162 0.000 2.609 172 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 172 L C 0.791 177.679 176.870 0.029 0.000 1.064 172 L CA 0.418 55.300 54.840 0.070 0.000 0.873 172 L CB 0.618 42.639 42.059 -0.063 0.000 1.139 172 L HN 0.282 nan 8.230 nan 0.000 0.490 173 I N -4.289 116.317 120.570 0.060 0.000 2.865 173 I HA 0.572 4.742 4.170 -0.000 0.000 0.302 173 I C -2.843 173.342 176.117 0.112 0.000 1.140 173 I CA -2.442 58.928 61.300 0.116 0.000 1.021 173 I CB 1.941 40.025 38.000 0.140 0.000 1.233 173 I HN -0.284 nan 8.210 nan 0.000 0.427 174 P HA 0.184 nan 4.420 nan 0.000 0.271 174 P C -0.440 176.912 177.300 0.087 0.000 1.216 174 P CA 0.069 63.230 63.100 0.100 0.000 0.776 174 P CB 0.665 32.423 31.700 0.097 0.000 0.881 175 D N 1.483 121.917 120.400 0.057 0.000 2.133 175 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 175 D C 1.517 177.860 176.300 0.071 0.000 0.997 175 D CA 1.570 55.600 54.000 0.050 0.000 0.840 175 D CB -0.083 40.733 40.800 0.026 0.000 0.947 175 D HN 0.401 nan 8.370 nan 0.000 0.452 176 K N -0.247 120.192 120.400 0.066 0.000 2.148 176 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 176 K C 2.012 178.674 176.600 0.103 0.000 1.050 176 K CA 0.483 56.813 56.287 0.072 0.000 0.942 176 K CB 0.083 32.611 32.500 0.046 0.000 0.724 176 K HN 0.039 nan 8.250 nan 0.000 0.446 177 V N 1.643 121.619 119.914 0.104 0.000 2.379 177 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 177 V C 2.306 178.515 176.094 0.192 0.000 1.044 177 V CA 1.543 63.922 62.300 0.131 0.000 1.036 177 V CB -0.339 31.566 31.823 0.137 0.000 0.664 177 V HN 0.310 nan 8.190 nan 0.000 0.453 178 K N 0.710 121.233 120.400 0.204 0.000 2.026 178 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 178 K C 2.305 178.984 176.600 0.132 0.000 1.048 178 K CA 2.029 58.465 56.287 0.249 0.000 0.929 178 K CB -0.201 32.437 32.500 0.230 0.000 0.713 178 K HN 0.381 nan 8.250 nan 0.000 0.439 179 K N -0.349 120.116 120.400 0.108 0.000 2.097 179 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 179 K C 2.132 178.760 176.600 0.045 0.000 1.049 179 K CA 1.580 57.906 56.287 0.064 0.000 0.933 179 K CB -0.288 32.250 32.500 0.063 0.000 0.717 179 K HN 0.269 nan 8.250 nan 0.000 0.442 180 Y N 0.676 120.956 120.300 -0.034 0.000 2.242 180 Y HA -0.174 4.376 4.550 -0.001 0.000 0.291 180 Y C 1.831 177.640 175.900 -0.152 0.000 1.137 180 Y CA 1.115 59.175 58.100 -0.067 0.000 1.181 180 Y CB 0.070 38.503 38.460 -0.045 0.000 0.989 180 Y HN -0.158 nan 8.280 nan 0.000 0.527 181 V N 0.653 120.566 119.914 -0.001 0.000 2.358 181 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 181 V C 2.016 177.907 176.094 -0.339 0.000 1.047 181 V CA 2.367 64.517 62.300 -0.249 0.000 1.035 181 V CB -0.487 31.072 31.823 -0.440 0.000 0.658 181 V HN 0.448 nan 8.190 nan 0.000 0.452 182 E N -0.153 119.912 120.200 -0.225 0.000 2.072 182 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 182 E C 2.177 178.669 176.600 -0.180 0.000 0.985 182 E CA 1.334 57.633 56.400 -0.169 0.000 0.801 182 E CB -0.159 29.500 29.700 -0.068 0.000 0.750 182 E HN 0.687 nan 8.360 nan 0.000 0.452 183 E N 0.761 120.840 120.200 -0.201 0.000 2.150 183 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 183 E C 0.970 177.411 176.600 -0.266 0.000 0.985 183 E CA 0.888 57.163 56.400 -0.208 0.000 0.814 183 E CB -0.137 29.438 29.700 -0.209 0.000 0.752 183 E HN 0.214 nan 8.360 nan 0.000 0.466 184 N N -0.438 118.022 118.700 -0.399 0.000 2.276 184 N HA 0.113 4.853 4.740 -0.000 0.000 0.212 184 N C 0.323 175.627 175.510 -0.342 0.000 1.127 184 N CA 0.399 53.204 53.050 -0.409 0.000 0.834 184 N CB 1.263 39.339 38.487 -0.684 0.000 1.014 184 N HN 0.157 nan 8.380 nan 0.000 0.491 185 G N 0.846 109.482 108.800 -0.274 0.000 2.321 185 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.287 185 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.287 185 G C -0.017 174.715 174.900 -0.279 0.000 1.018 185 G CA 0.238 45.206 45.100 -0.220 0.000 0.855 185 G HN 0.282 nan 8.290 nan 0.000 0.507 186 L N -1.435 119.530 121.223 -0.430 0.000 2.439 186 L HA 0.400 4.739 4.340 -0.000 0.000 0.261 186 L C 1.347 177.941 176.870 -0.460 0.000 1.153 186 L CA -1.017 53.456 54.840 -0.612 0.000 0.808 186 L CB 0.313 41.794 42.059 -0.965 0.000 1.126 186 L HN 0.313 nan 8.230 nan 0.000 0.460 187 Y N -0.710 119.508 120.300 -0.136 0.000 3.225 187 Y HA -0.265 4.285 4.550 -0.000 0.000 0.211 187 Y C 0.596 176.484 175.900 -0.019 0.000 1.223 187 Y CA 0.287 58.357 58.100 -0.051 0.000 1.284 187 Y CB -2.459 35.992 38.460 -0.015 0.000 1.367 187 Y HN 0.563 nan 8.280 nan 0.000 0.566 188 E N 0.000 120.231 120.200 0.052 0.000 2.725 188 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 188 E CA 0.000 56.425 56.400 0.041 0.000 0.976 188 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440