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 2h08_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAS QIQGFFDIPV DNLMAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKEXXXXXXX DATA SEQUENCE DRMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL FSHVP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.538 175.510 0.047 0.000 1.280 3 N CA 0.000 53.091 53.050 0.069 0.000 0.885 3 N CB 0.000 38.552 38.487 0.108 0.000 1.341 4 I N 1.163 121.661 120.570 -0.120 0.000 2.396 4 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 4 I C -0.777 175.304 176.117 -0.060 0.000 0.999 4 I CA -0.229 60.950 61.300 -0.203 0.000 1.310 4 I CB 0.786 38.440 38.000 -0.577 0.000 1.404 4 I HN -0.014 nan 8.210 nan 0.000 0.496 5 K N 7.092 127.524 120.400 0.053 0.000 2.578 5 K HA 0.549 4.869 4.320 -0.000 0.000 0.250 5 K C -1.465 175.180 176.600 0.075 0.000 0.955 5 K CA -0.273 56.022 56.287 0.013 0.000 0.825 5 K CB 1.479 34.028 32.500 0.081 0.000 1.151 5 K HN 0.507 nan 8.250 nan 0.000 0.432 6 I N 4.780 125.292 120.570 -0.098 0.000 2.354 6 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 6 I C -0.775 175.209 176.117 -0.222 0.000 0.989 6 I CA -0.543 60.742 61.300 -0.025 0.000 1.188 6 I CB 0.713 38.689 38.000 -0.040 0.000 1.342 6 I HN 0.459 nan 8.210 nan 0.000 0.457 7 F N 3.664 123.653 119.950 0.065 0.000 2.561 7 F HA 0.515 5.042 4.527 -0.000 0.000 0.321 7 F C 0.384 176.210 175.800 0.044 0.000 1.065 7 F CA -0.550 57.476 58.000 0.043 0.000 0.934 7 F CB 2.102 41.123 39.000 0.036 0.000 1.215 7 F HN 0.239 nan 8.300 nan 0.000 0.471 8 S N 0.607 116.447 115.700 0.233 0.000 2.501 8 S HA 0.568 5.038 4.470 -0.000 0.000 0.301 8 S C 0.775 175.457 174.600 0.136 0.000 1.096 8 S CA -0.178 58.111 58.200 0.148 0.000 1.063 8 S CB 1.229 64.487 63.200 0.098 0.000 1.042 8 S HN 0.873 nan 8.310 nan 0.000 0.494 9 G N 3.186 112.045 108.800 0.099 0.000 2.981 9 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.199 9 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.199 9 G C 0.800 175.740 174.900 0.067 0.000 1.434 9 G CA 1.171 46.311 45.100 0.067 0.000 0.800 9 G HN 1.094 nan 8.290 nan 0.000 0.702 10 S N -2.445 113.299 115.700 0.074 0.000 2.713 10 S HA 0.425 4.895 4.470 -0.000 0.000 0.296 10 S C 1.329 176.000 174.600 0.119 0.000 1.114 10 S CA 0.754 59.007 58.200 0.088 0.000 0.997 10 S CB 1.130 64.383 63.200 0.087 0.000 1.249 10 S HN 0.400 nan 8.310 nan 0.000 0.534 11 S N -0.082 115.691 115.700 0.121 0.000 2.711 11 S HA -0.005 4.465 4.470 -0.000 0.000 0.237 11 S C 0.398 175.023 174.600 0.041 0.000 0.971 11 S CA 0.038 58.281 58.200 0.072 0.000 0.964 11 S CB -1.213 62.008 63.200 0.035 0.000 0.775 11 S HN 0.641 nan 8.310 nan 0.000 0.540 12 H N 1.781 120.861 119.070 0.018 0.000 2.672 12 H HA 0.174 4.730 4.556 -0.000 0.000 0.262 12 H C 1.191 176.532 175.328 0.021 0.000 1.577 12 H CA -0.190 55.870 56.048 0.019 0.000 1.183 12 H CB 0.296 30.069 29.762 0.018 0.000 1.546 12 H HN 0.565 nan 8.280 nan 0.000 0.502 13 Q N 0.289 120.127 119.800 0.064 0.000 2.050 13 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 13 Q C 1.393 177.418 176.000 0.040 0.000 0.980 13 Q CA 0.820 56.651 55.803 0.047 0.000 0.840 13 Q CB -0.013 28.737 28.738 0.020 0.000 0.898 13 Q HN 0.545 nan 8.270 nan 0.000 0.424 14 D N 0.666 121.079 120.400 0.022 0.000 1.637 14 D HA -0.299 4.341 4.640 -0.000 0.000 0.621 14 D C 1.571 177.889 176.300 0.031 0.000 0.674 14 D CA 2.059 56.072 54.000 0.023 0.000 1.736 14 D CB -0.816 40.003 40.800 0.032 0.000 0.266 14 D HN 0.224 nan 8.370 nan 0.000 0.267 15 L N 0.234 121.484 121.223 0.045 0.000 2.042 15 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 15 L C 2.615 179.505 176.870 0.034 0.000 1.076 15 L CA 2.549 57.414 54.840 0.042 0.000 0.749 15 L CB -0.732 41.358 42.059 0.052 0.000 0.893 15 L HN 0.384 nan 8.230 nan 0.000 0.432 16 S N -1.211 114.513 115.700 0.040 0.000 2.402 16 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 16 S C 1.795 176.401 174.600 0.010 0.000 1.021 16 S CA 1.066 59.286 58.200 0.033 0.000 0.974 16 S CB -0.304 62.926 63.200 0.051 0.000 0.800 16 S HN 0.422 nan 8.310 nan 0.000 0.484 17 Q N 1.960 121.765 119.800 0.009 0.000 2.079 17 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 17 Q C 1.993 177.988 176.000 -0.008 0.000 0.974 17 Q CA 1.695 57.495 55.803 -0.006 0.000 0.840 17 Q CB -0.399 28.337 28.738 -0.004 0.000 0.898 17 Q HN 0.646 nan 8.270 nan 0.000 0.430 18 K N -0.235 120.166 120.400 0.001 0.000 2.057 18 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 18 K C 2.143 178.739 176.600 -0.007 0.000 1.049 18 K CA 1.492 57.779 56.287 0.000 0.000 0.931 18 K CB -0.253 32.253 32.500 0.010 0.000 0.714 18 K HN 0.282 nan 8.250 nan 0.000 0.440 19 I N 1.109 121.674 120.570 -0.007 0.000 2.226 19 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 19 I C 2.561 178.653 176.117 -0.042 0.000 1.100 19 I CA 1.206 62.493 61.300 -0.021 0.000 1.374 19 I CB -0.379 37.611 38.000 -0.017 0.000 1.057 19 I HN 0.127 nan 8.210 nan 0.000 0.413 20 A N 0.524 123.318 122.820 -0.042 0.000 1.873 20 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 20 A C 1.967 179.519 177.584 -0.053 0.000 1.186 20 A CA 2.005 54.007 52.037 -0.059 0.000 0.616 20 A CB -0.649 18.314 19.000 -0.061 0.000 0.823 20 A HN 0.338 nan 8.150 nan 0.000 0.442 21 D N -0.154 120.224 120.400 -0.037 0.000 2.116 21 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 21 D C 2.072 178.353 176.300 -0.031 0.000 0.998 21 D CA 1.514 55.496 54.000 -0.031 0.000 0.836 21 D CB -0.426 40.362 40.800 -0.020 0.000 0.951 21 D HN 0.476 nan 8.370 nan 0.000 0.449 22 R N -0.097 120.386 120.500 -0.029 0.000 2.193 22 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 22 R C 2.027 178.302 176.300 -0.040 0.000 1.110 22 R CA 0.455 56.539 56.100 -0.027 0.000 0.988 22 R CB -0.105 30.184 30.300 -0.019 0.000 0.871 22 R HN 0.248 nan 8.270 nan 0.000 0.458 23 L N -0.626 120.563 121.223 -0.057 0.000 2.607 23 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 23 L C 0.891 177.722 176.870 -0.065 0.000 1.123 23 L CA 0.161 54.958 54.840 -0.073 0.000 0.890 23 L CB 0.417 42.411 42.059 -0.108 0.000 1.103 23 L HN 0.391 nan 8.230 nan 0.000 0.468 24 G N 0.970 109.738 108.800 -0.053 0.000 2.160 24 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 24 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 24 G C -0.124 174.743 174.900 -0.054 0.000 1.022 24 G CA 0.070 45.142 45.100 -0.046 0.000 0.741 24 G HN 0.239 nan 8.290 nan 0.000 0.508 25 L N -0.821 120.363 121.223 -0.065 0.000 2.301 25 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 25 L C 0.339 177.164 176.870 -0.076 0.000 1.016 25 L CA -1.209 53.585 54.840 -0.077 0.000 0.821 25 L CB 1.608 43.606 42.059 -0.100 0.000 1.346 25 L HN 0.128 nan 8.230 nan 0.000 0.429 26 E N 1.241 121.390 120.200 -0.086 0.000 2.242 26 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 26 E C -1.034 175.484 176.600 -0.137 0.000 1.002 26 E CA -0.835 55.510 56.400 -0.091 0.000 0.841 26 E CB 2.080 31.734 29.700 -0.077 0.000 1.109 26 E HN 0.342 nan 8.360 nan 0.000 0.394 27 L N 1.960 123.105 121.223 -0.130 0.000 2.499 27 L HA 0.059 4.399 4.340 -0.000 0.000 0.273 27 L C 1.083 177.789 176.870 -0.272 0.000 1.195 27 L CA 0.012 54.738 54.840 -0.189 0.000 0.882 27 L CB 0.057 42.055 42.059 -0.101 0.000 1.133 27 L HN 0.642 nan 8.230 nan 0.000 0.483 28 G N 3.199 111.651 108.800 -0.580 0.000 2.554 28 G HA2 0.099 4.059 3.960 -0.000 0.000 0.238 28 G HA3 0.099 4.059 3.960 -0.000 0.000 0.238 28 G C -0.264 174.514 174.900 -0.203 0.000 1.259 28 G CA -0.674 44.029 45.100 -0.661 0.000 0.843 28 G HN 0.614 nan 8.290 nan 0.000 0.582 29 K N 0.139 120.550 120.400 0.019 0.000 2.412 29 K HA 0.311 4.631 4.320 -0.000 0.000 0.281 29 K C -0.662 176.094 176.600 0.260 0.000 1.027 29 K CA -0.155 56.203 56.287 0.117 0.000 0.989 29 K CB 1.362 33.908 32.500 0.077 0.000 0.935 29 K HN 0.135 nan 8.250 nan 0.000 0.475 30 V N 2.982 123.006 119.914 0.183 0.000 2.569 30 V HA 0.137 4.257 4.120 -0.000 0.000 0.301 30 V C -0.437 175.698 176.094 0.067 0.000 1.044 30 V CA -1.107 61.281 62.300 0.145 0.000 0.874 30 V CB 1.895 33.818 31.823 0.168 0.000 1.002 30 V HN 0.474 nan 8.190 nan 0.000 0.424 31 V N 3.474 123.409 119.914 0.034 0.000 2.348 31 V HA 0.387 4.507 4.120 -0.000 0.000 0.270 31 V C 0.422 176.507 176.094 -0.016 0.000 1.037 31 V CA -0.081 62.223 62.300 0.007 0.000 0.872 31 V CB 1.196 33.019 31.823 -0.000 0.000 1.002 31 V HN 0.933 nan 8.190 nan 0.000 0.464 32 T N 5.956 120.498 114.554 -0.020 0.000 2.788 32 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 32 T C -0.147 174.508 174.700 -0.075 0.000 1.009 32 T CA -0.722 61.352 62.100 -0.043 0.000 0.949 32 T CB 0.606 69.462 68.868 -0.020 0.000 0.946 32 T HN 0.379 nan 8.240 nan 0.000 0.453 33 K N 2.908 123.230 120.400 -0.129 0.000 2.235 33 K HA 0.507 4.827 4.320 -0.000 0.000 0.266 33 K C -0.297 176.117 176.600 -0.310 0.000 0.980 33 K CA -0.849 55.315 56.287 -0.205 0.000 0.849 33 K CB 1.996 34.353 32.500 -0.238 0.000 1.098 33 K HN 0.354 nan 8.250 nan 0.000 0.445 34 K N 3.287 123.523 120.400 -0.273 0.000 2.535 34 K HA 0.357 4.677 4.320 -0.000 0.000 0.253 34 K C -0.780 175.711 176.600 -0.182 0.000 0.953 34 K CA -0.356 55.795 56.287 -0.226 0.000 0.863 34 K CB 0.404 32.854 32.500 -0.084 0.000 1.111 34 K HN 0.339 nan 8.250 nan 0.000 0.431 35 F N 1.167 121.121 119.950 0.006 0.000 2.532 35 F HA -0.065 4.462 4.527 0.000 0.000 0.323 35 F C 1.981 177.785 175.800 0.006 0.000 1.234 35 F CA 0.368 58.371 58.000 0.005 0.000 1.323 35 F CB 0.717 39.718 39.000 0.003 0.000 1.183 35 F HN 0.695 nan 8.300 nan 0.000 0.589 36 S N -0.133 115.705 115.700 0.230 0.000 2.428 36 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 36 S C 1.239 175.894 174.600 0.093 0.000 1.014 36 S CA 0.822 59.093 58.200 0.118 0.000 0.957 36 S CB -0.618 62.633 63.200 0.085 0.000 0.784 36 S HN 0.753 nan 8.310 nan 0.000 0.499 37 N N 1.184 119.945 118.700 0.101 0.000 2.575 37 N HA -0.085 4.655 4.740 -0.000 0.000 0.192 37 N C -0.016 175.542 175.510 0.079 0.000 1.200 37 N CA 0.520 53.611 53.050 0.068 0.000 0.897 37 N CB -0.411 38.099 38.487 0.039 0.000 0.990 37 N HN 0.253 nan 8.380 nan 0.000 0.449 38 Q N -0.284 119.576 119.800 0.100 0.000 2.424 38 Q HA -0.192 4.148 4.340 -0.000 0.000 0.234 38 Q C -0.564 175.491 176.000 0.092 0.000 0.748 38 Q CA 0.788 56.638 55.803 0.078 0.000 1.286 38 Q CB -1.966 26.800 28.738 0.047 0.000 1.494 38 Q HN 0.805 nan 8.270 nan 0.000 0.683 39 E N 1.061 121.361 120.200 0.167 0.000 2.406 39 E HA 0.112 4.462 4.350 -0.000 0.000 0.258 39 E C -0.657 176.021 176.600 0.130 0.000 1.043 39 E CA 0.426 56.946 56.400 0.200 0.000 0.929 39 E CB 0.521 30.437 29.700 0.361 0.000 0.969 39 E HN 0.037 nan 8.360 nan 0.000 0.462 40 T N 4.832 119.418 114.554 0.055 0.000 2.771 40 T HA 0.264 4.613 4.350 -0.000 0.000 0.291 40 T C -0.474 174.203 174.700 -0.038 0.000 0.954 40 T CA -0.585 61.505 62.100 -0.016 0.000 1.045 40 T CB 0.626 69.489 68.868 -0.009 0.000 0.917 40 T HN 0.432 nan 8.240 nan 0.000 0.484 41 C N 3.651 122.882 119.300 -0.115 0.000 2.382 41 C HA 0.805 5.265 4.460 -0.000 0.000 0.327 41 C C 0.183 175.122 174.990 -0.085 0.000 1.250 41 C CA -0.592 58.361 59.018 -0.108 0.000 1.707 41 C CB 0.675 28.293 27.740 -0.204 0.000 2.272 41 C HN 0.700 nan 8.230 nan 0.000 0.506 42 V N 2.603 122.482 119.914 -0.059 0.000 2.876 42 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 42 V C -0.624 175.441 176.094 -0.048 0.000 1.085 42 V CA -0.505 61.763 62.300 -0.053 0.000 0.945 42 V CB 2.170 33.960 31.823 -0.054 0.000 1.017 42 V HN 0.892 nan 8.190 nan 0.000 0.428 43 E N 2.808 122.983 120.200 -0.041 0.000 2.281 43 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 43 E C -1.342 175.242 176.600 -0.026 0.000 0.893 43 E CA -0.663 55.717 56.400 -0.033 0.000 0.798 43 E CB 1.617 31.306 29.700 -0.019 0.000 1.245 43 E HN 0.468 nan 8.360 nan 0.000 0.410 44 I N 3.362 123.899 120.570 -0.054 0.000 2.494 44 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 44 I C 1.467 177.607 176.117 0.039 0.000 1.106 44 I CA 0.578 61.847 61.300 -0.051 0.000 1.369 44 I CB 0.269 38.172 38.000 -0.163 0.000 1.410 44 I HN 0.756 nan 8.210 nan 0.000 0.523 45 G N 6.360 115.224 108.800 0.105 0.000 3.124 45 G HA2 0.075 4.035 3.960 -0.000 0.000 0.212 45 G HA3 0.075 4.035 3.960 -0.000 0.000 0.212 45 G C 0.392 175.349 174.900 0.094 0.000 1.181 45 G CA -0.057 45.096 45.100 0.087 0.000 0.803 45 G HN 0.777 nan 8.290 nan 0.000 0.529 46 E N -1.737 118.539 120.200 0.127 0.000 2.407 46 E HA 0.413 4.763 4.350 -0.000 0.000 0.279 46 E C -1.299 175.368 176.600 0.112 0.000 1.012 46 E CA -0.932 55.533 56.400 0.110 0.000 0.800 46 E CB 0.497 30.265 29.700 0.114 0.000 1.276 46 E HN -0.097 nan 8.360 nan 0.000 0.452 47 S N 0.235 115.982 115.700 0.078 0.000 2.533 47 S HA 0.091 4.561 4.470 -0.000 0.000 0.282 47 S C 0.737 175.391 174.600 0.091 0.000 1.304 47 S CA -0.003 58.235 58.200 0.064 0.000 1.063 47 S CB 0.483 63.709 63.200 0.044 0.000 0.881 47 S HN 0.687 nan 8.310 nan 0.000 0.493 48 V N 3.544 123.505 119.914 0.077 0.000 3.483 48 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 48 V C 0.766 176.890 176.094 0.051 0.000 1.389 48 V CA -0.458 61.895 62.300 0.088 0.000 1.101 48 V CB -0.783 31.089 31.823 0.082 0.000 0.971 48 V HN 0.820 nan 8.190 nan 0.000 0.434 49 R N 1.782 122.304 120.500 0.037 0.000 2.488 49 R HA 0.320 4.660 4.340 -0.000 0.000 0.317 49 R C 1.410 177.727 176.300 0.029 0.000 0.941 49 R CA 1.330 57.445 56.100 0.025 0.000 1.076 49 R CB -0.313 30.000 30.300 0.021 0.000 0.917 49 R HN 0.948 nan 8.270 nan 0.000 0.407 50 G N 2.937 111.752 108.800 0.024 0.000 2.155 50 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 50 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 50 G C -0.202 174.722 174.900 0.040 0.000 0.983 50 G CA 0.518 45.634 45.100 0.027 0.000 0.676 50 G HN 0.646 nan 8.290 nan 0.000 0.528 51 E N -0.194 120.034 120.200 0.047 0.000 2.222 51 E HA 0.446 4.796 4.350 -0.000 0.000 0.272 51 E C -0.853 175.782 176.600 0.059 0.000 0.982 51 E CA -0.871 55.569 56.400 0.066 0.000 0.842 51 E CB 1.011 30.757 29.700 0.077 0.000 1.144 51 E HN 0.098 nan 8.360 nan 0.000 0.397 52 D N 1.770 122.226 120.400 0.093 0.000 2.374 52 D HA 0.141 4.781 4.640 -0.000 0.000 0.240 52 D C -1.282 175.027 176.300 0.016 0.000 1.229 52 D CA -0.081 53.961 54.000 0.069 0.000 0.895 52 D CB 0.404 41.376 40.800 0.287 0.000 1.046 52 D HN -0.023 nan 8.370 nan 0.000 0.498 53 V N 4.788 124.626 119.914 -0.126 0.000 2.483 53 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 53 V C -0.660 175.253 176.094 -0.302 0.000 1.035 53 V CA -0.624 61.656 62.300 -0.033 0.000 0.896 53 V CB 1.126 32.978 31.823 0.048 0.000 0.986 53 V HN 0.361 nan 8.190 nan 0.000 0.447 54 Y N 4.414 124.790 120.300 0.126 0.000 2.338 54 Y HA 0.634 5.184 4.550 -0.000 0.000 0.333 54 Y C -0.098 175.893 175.900 0.152 0.000 0.968 54 Y CA -0.658 57.504 58.100 0.103 0.000 1.123 54 Y CB 1.657 40.150 38.460 0.055 0.000 1.165 54 Y HN 0.438 nan 8.280 nan 0.000 0.452 55 I N 4.245 124.950 120.570 0.226 0.000 2.355 55 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 55 I C -0.754 175.459 176.117 0.161 0.000 0.999 55 I CA -0.935 60.482 61.300 0.196 0.000 1.163 55 I CB 1.249 39.314 38.000 0.108 0.000 1.316 55 I HN 0.252 nan 8.210 nan 0.000 0.454 56 V N 6.412 126.418 119.914 0.153 0.000 2.385 56 V HA 0.163 4.283 4.120 -0.000 0.000 0.269 56 V C 0.377 176.522 176.094 0.086 0.000 1.043 56 V CA -0.520 61.848 62.300 0.113 0.000 0.906 56 V CB 1.091 32.973 31.823 0.098 0.000 0.995 56 V HN 0.748 nan 8.190 nan 0.000 0.467 57 Q N 3.013 122.850 119.800 0.061 0.000 2.364 57 Q HA 0.177 4.516 4.340 -0.000 0.000 0.267 57 Q C 0.414 176.428 176.000 0.023 0.000 0.999 57 Q CA -0.053 55.768 55.803 0.030 0.000 0.886 57 Q CB 0.801 29.540 28.738 0.001 0.000 1.243 57 Q HN 0.766 nan 8.270 nan 0.000 0.415 58 S N 1.273 116.978 115.700 0.009 0.000 2.576 58 S HA 0.191 4.661 4.470 -0.000 0.000 0.272 58 S C 0.691 175.257 174.600 -0.057 0.000 1.352 58 S CA 0.289 58.489 58.200 -0.000 0.000 1.021 58 S CB 0.520 63.706 63.200 -0.023 0.000 0.887 58 S HN 0.802 nan 8.310 nan 0.000 0.542 59 G N 0.339 109.100 108.800 -0.065 0.000 3.523 59 G HA2 0.037 3.997 3.960 -0.000 0.000 0.270 59 G HA3 0.037 3.997 3.960 -0.000 0.000 0.270 59 G C 1.379 176.009 174.900 -0.450 0.000 1.134 59 G CA 0.188 45.215 45.100 -0.121 0.000 0.825 59 G HN 0.884 nan 8.290 nan 0.000 0.534 60 C N -0.565 118.252 119.300 -0.805 0.000 2.391 60 C HA 0.179 4.639 4.460 -0.000 0.000 0.276 60 C C 2.533 177.240 174.990 -0.471 0.000 1.217 60 C CA 1.770 60.102 59.018 -1.143 0.000 1.766 60 C CB -0.610 26.840 27.740 -0.483 0.000 2.046 60 C HN 1.106 nan 8.230 nan 0.000 0.475 61 G N -0.789 107.854 108.800 -0.261 0.000 2.905 61 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.199 61 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.199 61 G C 0.001 174.839 174.900 -0.102 0.000 1.370 61 G CA 0.218 45.238 45.100 -0.133 0.000 0.966 61 G HN 0.574 nan 8.290 nan 0.000 0.522 62 E N 1.799 121.947 120.200 -0.087 0.000 2.161 62 E HA 0.235 4.585 4.350 -0.000 0.000 0.263 62 E C 1.486 178.051 176.600 -0.058 0.000 1.185 62 E CA -0.047 56.319 56.400 -0.057 0.000 0.938 62 E CB 0.537 30.218 29.700 -0.033 0.000 1.023 62 E HN 0.450 nan 8.360 nan 0.000 0.433 63 I N 4.460 124.992 120.570 -0.063 0.000 2.226 63 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 63 I C 1.341 177.465 176.117 0.011 0.000 1.100 63 I CA 1.413 62.679 61.300 -0.056 0.000 1.374 63 I CB 0.154 38.079 38.000 -0.124 0.000 1.057 63 I HN 0.490 nan 8.210 nan 0.000 0.413 64 N N 0.506 119.230 118.700 0.041 0.000 2.188 64 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 64 N C 1.309 176.832 175.510 0.022 0.000 1.018 64 N CA 1.304 54.392 53.050 0.063 0.000 0.858 64 N CB -0.052 38.479 38.487 0.074 0.000 0.989 64 N HN 0.337 nan 8.380 nan 0.000 0.426 65 D N 0.891 121.294 120.400 0.006 0.000 2.097 65 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 65 D C 1.513 177.806 176.300 -0.012 0.000 0.989 65 D CA 0.987 54.985 54.000 -0.002 0.000 0.827 65 D CB -0.448 40.348 40.800 -0.007 0.000 0.966 65 D HN 0.208 nan 8.370 nan 0.000 0.456 66 N N 0.579 119.263 118.700 -0.026 0.000 2.069 66 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 66 N C 1.898 177.393 175.510 -0.025 0.000 1.031 66 N CA 0.354 53.382 53.050 -0.036 0.000 0.852 66 N CB -0.534 37.916 38.487 -0.061 0.000 1.018 66 N HN 0.149 nan 8.380 nan 0.000 0.423 67 L N 0.796 122.009 121.223 -0.017 0.000 2.017 67 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 67 L C 2.047 178.906 176.870 -0.018 0.000 1.073 67 L CA 1.539 56.367 54.840 -0.020 0.000 0.745 67 L CB -0.515 41.542 42.059 -0.002 0.000 0.894 67 L HN 0.065 nan 8.230 nan 0.000 0.432 68 M N -0.738 118.856 119.600 -0.010 0.000 2.132 68 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 68 M C 2.241 178.535 176.300 -0.011 0.000 1.065 68 M CA 1.658 56.953 55.300 -0.010 0.000 1.122 68 M CB -1.278 31.321 32.600 -0.002 0.000 1.365 68 M HN 0.450 nan 8.290 nan 0.000 0.411 69 E N 0.545 120.739 120.200 -0.010 0.000 2.058 69 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 69 E C 2.040 178.632 176.600 -0.014 0.000 0.997 69 E CA 1.345 57.738 56.400 -0.012 0.000 0.801 69 E CB -0.102 29.593 29.700 -0.008 0.000 0.746 69 E HN 0.264 nan 8.360 nan 0.000 0.450 70 L N 1.032 122.248 121.223 -0.011 0.000 1.989 70 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 70 L C 2.214 179.078 176.870 -0.011 0.000 1.071 70 L CA 1.729 56.565 54.840 -0.007 0.000 0.749 70 L CB -0.642 41.412 42.059 -0.007 0.000 0.890 70 L HN 0.256 nan 8.230 nan 0.000 0.431 71 L N -1.129 120.088 121.223 -0.012 0.000 2.046 71 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 71 L C 2.543 179.402 176.870 -0.018 0.000 1.077 71 L CA 1.549 56.384 54.840 -0.010 0.000 0.747 71 L CB -0.464 41.588 42.059 -0.011 0.000 0.896 71 L HN 0.312 nan 8.230 nan 0.000 0.432 72 I N -0.866 119.691 120.570 -0.022 0.000 2.202 72 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 72 I C 2.643 178.731 176.117 -0.049 0.000 1.091 72 I CA 1.407 62.690 61.300 -0.029 0.000 1.368 72 I CB -0.160 37.825 38.000 -0.024 0.000 1.058 72 I HN 0.236 nan 8.210 nan 0.000 0.410 73 M N 0.051 119.617 119.600 -0.058 0.000 2.149 73 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 73 M C 2.361 178.597 176.300 -0.107 0.000 1.064 73 M CA 1.979 57.219 55.300 -0.100 0.000 1.102 73 M CB -0.300 32.244 32.600 -0.093 0.000 1.369 73 M HN 0.218 nan 8.290 nan 0.000 0.408 74 I N 0.030 120.564 120.570 -0.062 0.000 2.179 74 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 74 I C 2.138 178.225 176.117 -0.050 0.000 1.088 74 I CA 1.468 62.739 61.300 -0.048 0.000 1.357 74 I CB -0.522 37.471 38.000 -0.011 0.000 1.051 74 I HN 0.384 nan 8.210 nan 0.000 0.409 75 N N 1.109 119.784 118.700 -0.041 0.000 2.069 75 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 75 N C 1.832 177.313 175.510 -0.049 0.000 1.031 75 N CA 1.819 54.847 53.050 -0.035 0.000 0.852 75 N CB -0.127 38.344 38.487 -0.026 0.000 1.018 75 N HN 0.324 nan 8.380 nan 0.000 0.423 76 A N -0.181 122.597 122.820 -0.069 0.000 1.908 76 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 76 A C 2.616 180.143 177.584 -0.095 0.000 1.181 76 A CA 1.597 53.585 52.037 -0.082 0.000 0.627 76 A CB -1.160 17.776 19.000 -0.106 0.000 0.818 76 A HN 0.600 nan 8.150 nan 0.000 0.445 77 C N -0.795 118.430 119.300 -0.124 0.000 2.440 77 C HA -0.009 4.451 4.460 -0.000 0.000 0.278 77 C C 2.711 177.662 174.990 -0.066 0.000 1.295 77 C CA 0.953 59.898 59.018 -0.121 0.000 1.738 77 C CB -0.771 26.874 27.740 -0.158 0.000 1.987 77 C HN 0.514 nan 8.230 nan 0.000 0.492 78 K N 1.379 121.748 120.400 -0.052 0.000 2.026 78 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 78 K C 1.732 178.318 176.600 -0.024 0.000 1.048 78 K CA 1.509 57.778 56.287 -0.031 0.000 0.929 78 K CB -0.500 31.987 32.500 -0.022 0.000 0.713 78 K HN 0.727 nan 8.250 nan 0.000 0.439 79 I N -2.415 118.139 120.570 -0.027 0.000 3.291 79 I HA 0.055 4.225 4.170 -0.000 0.000 0.279 79 I C 1.509 177.614 176.117 -0.019 0.000 1.294 79 I CA 0.724 62.012 61.300 -0.020 0.000 1.428 79 I CB -0.091 37.898 38.000 -0.018 0.000 1.070 79 I HN -0.185 nan 8.210 nan 0.000 0.478 80 A N 0.507 123.311 122.820 -0.027 0.000 2.370 80 A HA 0.339 4.659 4.320 -0.000 0.000 0.238 80 A C 1.280 178.857 177.584 -0.012 0.000 1.289 80 A CA 0.302 52.326 52.037 -0.021 0.000 0.885 80 A CB -0.480 18.501 19.000 -0.032 0.000 0.961 80 A HN 0.466 nan 8.150 nan 0.000 0.499 81 S N -1.860 113.833 115.700 -0.011 0.000 3.586 81 S HA -0.178 4.292 4.470 -0.000 0.000 0.309 81 S C 0.679 175.279 174.600 -0.001 0.000 1.195 81 S CA 0.342 58.540 58.200 -0.004 0.000 0.895 81 S CB -2.401 60.800 63.200 0.001 0.000 0.983 81 S HN 1.884 nan 8.310 nan 0.000 0.563 82 A N 0.914 123.730 122.820 -0.007 0.000 2.561 82 A HA 0.445 4.765 4.320 -0.000 0.000 0.234 82 A C 1.450 179.031 177.584 -0.004 0.000 1.055 82 A CA 0.818 52.853 52.037 -0.003 0.000 0.756 82 A CB 0.146 19.135 19.000 -0.018 0.000 0.986 82 A HN 0.678 nan 8.150 nan 0.000 0.505 83 S N 1.081 116.783 115.700 0.004 0.000 2.387 83 S HA -0.004 4.465 4.470 -0.000 0.000 0.226 83 S C 1.023 175.616 174.600 -0.012 0.000 1.026 83 S CA 1.408 59.610 58.200 0.002 0.000 0.972 83 S CB -0.167 63.043 63.200 0.015 0.000 0.814 83 S HN 0.794 nan 8.310 nan 0.000 0.477 84 R N -0.316 120.163 120.500 -0.034 0.000 2.604 84 R HA 0.529 4.869 4.340 -0.000 0.000 0.270 84 R C -2.293 173.936 176.300 -0.119 0.000 1.052 84 R CA -0.485 55.575 56.100 -0.067 0.000 0.902 84 R CB 1.882 32.135 30.300 -0.080 0.000 1.233 84 R HN 0.101 nan 8.270 nan 0.000 0.455 85 V N 2.756 122.606 119.914 -0.107 0.000 2.444 85 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 85 V C -0.577 175.447 176.094 -0.117 0.000 1.022 85 V CA -0.566 61.661 62.300 -0.122 0.000 0.850 85 V CB 1.992 33.779 31.823 -0.061 0.000 0.992 85 V HN 0.794 nan 8.190 nan 0.000 0.426 86 T N 4.198 118.627 114.554 -0.208 0.000 2.792 86 T HA 0.651 5.001 4.350 -0.000 0.000 0.280 86 T C 0.074 174.797 174.700 0.039 0.000 0.990 86 T CA -0.277 61.778 62.100 -0.076 0.000 0.960 86 T CB 1.606 70.353 68.868 -0.202 0.000 0.939 86 T HN 0.860 nan 8.240 nan 0.000 0.439 87 A N 3.287 126.162 122.820 0.092 0.000 2.269 87 A HA 0.577 4.897 4.320 -0.000 0.000 0.302 87 A C 0.066 177.740 177.584 0.149 0.000 1.266 87 A CA -0.538 51.564 52.037 0.108 0.000 0.894 87 A CB 0.076 19.131 19.000 0.091 0.000 1.147 87 A HN 0.705 nan 8.150 nan 0.000 0.537 88 V N 5.039 125.055 119.914 0.169 0.000 2.339 88 V HA 0.223 4.343 4.120 -0.000 0.000 0.261 88 V C -0.098 176.069 176.094 0.122 0.000 1.058 88 V CA 0.275 62.675 62.300 0.167 0.000 0.897 88 V CB -0.040 31.890 31.823 0.179 0.000 1.052 88 V HN 0.695 nan 8.190 nan 0.000 0.480 89 I N 7.447 128.091 120.570 0.123 0.000 2.555 89 I HA 0.275 4.445 4.170 -0.000 0.000 0.275 89 I C -1.631 174.552 176.117 0.110 0.000 1.082 89 I CA -1.741 59.617 61.300 0.096 0.000 1.167 89 I CB 1.698 39.756 38.000 0.096 0.000 1.312 89 I HN 0.389 nan 8.210 nan 0.000 0.493 90 P HA -0.172 nan 4.420 nan 0.000 0.216 90 P C 0.452 177.806 177.300 0.091 0.000 1.153 90 P CA 1.151 64.318 63.100 0.112 0.000 0.858 90 P CB 0.235 31.991 31.700 0.093 0.000 0.789 91 C N -0.297 118.969 119.300 -0.056 0.000 2.291 91 C HA 0.484 4.944 4.460 -0.000 0.000 0.322 91 C C -0.243 174.662 174.990 -0.142 0.000 1.205 91 C CA -1.330 57.488 59.018 -0.334 0.000 1.495 91 C CB -2.042 25.427 27.740 -0.451 0.000 2.127 91 C HN 0.029 nan 8.230 nan 0.000 0.452 92 F N 9.135 128.983 119.950 -0.169 0.000 2.541 92 F HA 0.369 4.896 4.527 0.000 0.000 0.378 92 F C -1.505 174.281 175.800 -0.024 0.000 1.068 92 F CA -1.196 56.788 58.000 -0.027 0.000 1.199 92 F CB 0.879 39.908 39.000 0.048 0.000 1.091 92 F HN 0.513 nan 8.300 nan 0.000 0.555 93 P HA 0.106 nan 4.420 nan 0.000 0.279 93 P C -0.886 176.492 177.300 0.129 0.000 1.239 93 P CA 0.148 63.173 63.100 -0.125 0.000 0.789 93 P CB 0.406 32.038 31.700 -0.114 0.000 0.933 94 Y N -0.204 120.090 120.300 -0.011 0.000 4.798 94 Y HA -0.313 4.237 4.550 -0.000 0.000 0.237 94 Y C 1.906 177.896 175.900 0.150 0.000 1.017 94 Y CA 0.799 58.928 58.100 0.048 0.000 2.010 94 Y CB -2.693 35.790 38.460 0.037 0.000 1.582 94 Y HN 0.497 nan 8.280 nan 0.000 0.621 95 A N -0.029 122.980 122.820 0.315 0.000 2.076 95 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 95 A C 2.143 179.814 177.584 0.145 0.000 1.160 95 A CA 1.889 54.114 52.037 0.313 0.000 0.653 95 A CB -0.402 18.787 19.000 0.315 0.000 0.801 95 A HN 0.548 nan 8.150 nan 0.000 0.455 96 R N -0.977 119.496 120.500 -0.045 0.000 2.235 96 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 96 R C 0.757 177.081 176.300 0.040 0.000 1.059 96 R CA 0.674 56.667 56.100 -0.178 0.000 0.997 96 R CB -0.036 30.110 30.300 -0.257 0.000 0.884 96 R HN 0.552 nan 8.270 nan 0.000 0.462 97 Q N 0.578 120.456 119.800 0.131 0.000 3.135 97 Q HA -0.002 4.338 4.340 -0.000 0.000 0.344 97 Q C -0.439 175.689 176.000 0.213 0.000 1.321 97 Q CA -0.206 55.696 55.803 0.164 0.000 1.050 97 Q CB 0.635 29.496 28.738 0.204 0.000 1.498 97 Q HN 0.269 nan 8.270 nan 0.000 0.503 98 D N -0.494 120.049 120.400 0.239 0.000 2.398 98 D HA 0.002 4.642 4.640 -0.000 0.000 0.210 98 D C -0.056 176.422 176.300 0.296 0.000 1.094 98 D CA 0.089 54.303 54.000 0.357 0.000 0.839 98 D CB 0.407 41.405 40.800 0.329 0.000 0.963 98 D HN 0.306 nan 8.370 nan 0.000 0.506 99 K N -1.011 119.494 120.400 0.175 0.000 2.509 99 K HA 0.439 4.759 4.320 -0.000 0.000 0.266 99 K C 0.218 176.860 176.600 0.070 0.000 0.987 99 K CA -0.980 55.378 56.287 0.118 0.000 0.868 99 K CB 2.335 34.902 32.500 0.111 0.000 1.421 99 K HN -0.366 nan 8.250 nan 0.000 0.444 100 K N 0.181 120.607 120.400 0.044 0.000 2.076 100 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 100 K C -0.417 176.202 176.600 0.032 0.000 1.051 100 K CA 1.157 57.460 56.287 0.026 0.000 0.949 100 K CB -0.225 32.282 32.500 0.011 0.000 0.726 100 K HN 0.868 nan 8.250 nan 0.000 0.443 101 D N 1.189 121.611 120.400 0.037 0.000 2.746 101 D HA -0.164 4.476 4.640 -0.000 0.000 0.241 101 D C -0.688 175.629 176.300 0.028 0.000 1.140 101 D CA 0.885 54.908 54.000 0.037 0.000 0.707 101 D CB -0.773 40.055 40.800 0.047 0.000 1.034 101 D HN 0.358 nan 8.370 nan 0.000 0.423 102 K N -1.984 118.430 120.400 0.022 0.000 3.349 102 K HA -0.261 4.059 4.320 -0.000 0.000 0.310 102 K C 0.102 176.711 176.600 0.015 0.000 1.267 102 K CA 1.479 57.776 56.287 0.017 0.000 0.920 102 K CB -1.601 30.910 32.500 0.019 0.000 1.240 102 K HN 0.545 nan 8.250 nan 0.000 0.453 103 S N -0.478 115.231 115.700 0.015 0.000 2.709 103 S HA 0.522 4.992 4.470 -0.000 0.000 0.302 103 S C -0.123 174.482 174.600 0.007 0.000 1.127 103 S CA -1.257 56.950 58.200 0.012 0.000 0.905 103 S CB 1.897 65.106 63.200 0.014 0.000 1.151 103 S HN 0.204 nan 8.310 nan 0.000 0.510 104 R N 0.752 121.255 120.500 0.004 0.000 4.496 104 R HA 0.439 4.778 4.340 -0.000 0.000 0.211 104 R C -0.016 176.283 176.300 -0.001 0.000 1.738 104 R CA -0.105 55.995 56.100 -0.001 0.000 1.528 104 R CB -0.527 29.771 30.300 -0.003 0.000 1.414 104 R HN 0.693 nan 8.270 nan 0.000 0.812 105 A N 1.951 124.772 122.820 0.001 0.000 2.295 105 A HA 0.566 4.886 4.320 -0.000 0.000 0.318 105 A C -2.075 175.504 177.584 -0.008 0.000 1.134 105 A CA -1.568 50.471 52.037 0.004 0.000 0.827 105 A CB 0.408 19.418 19.000 0.017 0.000 1.136 105 A HN 0.244 nan 8.150 nan 0.000 0.493 106 P HA 0.258 nan 4.420 nan 0.000 0.274 106 P C -0.690 176.595 177.300 -0.026 0.000 1.231 106 P CA -0.000 63.082 63.100 -0.031 0.000 0.790 106 P CB 0.574 32.254 31.700 -0.034 0.000 0.951 107 I N 1.758 122.288 120.570 -0.067 0.000 2.243 107 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 107 I C 1.317 177.385 176.117 -0.082 0.000 1.140 107 I CA -0.110 61.144 61.300 -0.077 0.000 1.289 107 I CB -0.363 37.525 38.000 -0.187 0.000 1.498 107 I HN 0.256 nan 8.210 nan 0.000 0.561 108 S N 3.133 118.828 115.700 -0.009 0.000 2.419 108 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 108 S C 2.238 176.845 174.600 0.012 0.000 1.019 108 S CA 1.577 59.750 58.200 -0.045 0.000 0.982 108 S CB 0.078 63.278 63.200 -0.000 0.000 0.789 108 S HN 0.801 nan 8.310 nan 0.000 0.490 109 A N 1.599 124.525 122.820 0.177 0.000 1.929 109 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 109 A C 2.011 179.760 177.584 0.276 0.000 1.176 109 A CA 1.670 53.937 52.037 0.384 0.000 0.628 109 A CB -0.429 18.899 19.000 0.547 0.000 0.816 109 A HN 0.329 nan 8.150 nan 0.000 0.444 110 K N 0.091 120.423 120.400 -0.113 0.000 2.057 110 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 110 K C 1.735 178.192 176.600 -0.238 0.000 1.049 110 K CA 1.595 57.613 56.287 -0.449 0.000 0.931 110 K CB -0.694 31.278 32.500 -0.880 0.000 0.714 110 K HN 0.369 nan 8.250 nan 0.000 0.440 111 L N -0.010 121.106 121.223 -0.178 0.000 2.017 111 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 111 L C 1.945 178.741 176.870 -0.123 0.000 1.073 111 L CA 1.536 56.282 54.840 -0.156 0.000 0.745 111 L CB -0.650 41.310 42.059 -0.165 0.000 0.894 111 L HN 0.017 nan 8.230 nan 0.000 0.432 112 V N 0.484 120.346 119.914 -0.086 0.000 2.332 112 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 112 V C 2.877 178.993 176.094 0.037 0.000 1.055 112 V CA 1.773 64.048 62.300 -0.042 0.000 1.038 112 V CB -1.433 30.371 31.823 -0.033 0.000 0.651 112 V HN 0.664 nan 8.190 nan 0.000 0.450 113 A N 0.233 123.058 122.820 0.008 0.000 1.908 113 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 113 A C 2.063 179.498 177.584 -0.248 0.000 1.181 113 A CA 2.110 53.914 52.037 -0.388 0.000 0.627 113 A CB -0.665 17.664 19.000 -1.119 0.000 0.818 113 A HN 0.594 nan 8.150 nan 0.000 0.445 114 N N -0.351 118.241 118.700 -0.180 0.000 2.188 114 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 114 N C 1.760 177.246 175.510 -0.039 0.000 1.018 114 N CA 1.651 54.639 53.050 -0.103 0.000 0.858 114 N CB -0.443 37.978 38.487 -0.110 0.000 0.989 114 N HN 0.572 nan 8.380 nan 0.000 0.426 115 M N 0.151 119.728 119.600 -0.039 0.000 2.132 115 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 115 M C 1.997 178.313 176.300 0.027 0.000 1.065 115 M CA 1.168 56.457 55.300 -0.019 0.000 1.122 115 M CB -0.350 32.224 32.600 -0.044 0.000 1.365 115 M HN 0.045 nan 8.290 nan 0.000 0.411 116 L N -0.540 120.731 121.223 0.080 0.000 2.046 116 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 116 L C 2.630 179.593 176.870 0.155 0.000 1.077 116 L CA 1.098 56.028 54.840 0.151 0.000 0.747 116 L CB -0.605 41.636 42.059 0.303 0.000 0.896 116 L HN 0.258 nan 8.230 nan 0.000 0.432 117 S N -0.213 115.587 115.700 0.166 0.000 2.348 117 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 117 S C 1.996 176.639 174.600 0.071 0.000 1.033 117 S CA 1.593 59.876 58.200 0.138 0.000 1.010 117 S CB -0.531 62.743 63.200 0.124 0.000 0.891 117 S HN 0.428 nan 8.310 nan 0.000 0.442 118 V N 0.513 120.451 119.914 0.040 0.000 2.759 118 V HA 0.056 4.176 4.120 -0.000 0.000 0.256 118 V C 2.133 178.238 176.094 0.018 0.000 1.080 118 V CA 1.359 63.671 62.300 0.020 0.000 1.101 118 V CB -1.397 30.428 31.823 0.002 0.000 0.698 118 V HN 0.412 nan 8.190 nan 0.000 0.477 119 A N 0.481 123.316 122.820 0.025 0.000 2.119 119 A HA 0.396 4.716 4.320 -0.000 0.000 0.217 119 A C 2.097 179.690 177.584 0.016 0.000 1.153 119 A CA 1.362 53.408 52.037 0.016 0.000 0.692 119 A CB -0.717 18.293 19.000 0.017 0.000 0.799 119 A HN 1.775 nan 8.150 nan 0.000 0.458 120 G N -2.529 106.289 108.800 0.031 0.000 2.148 120 G HA2 0.224 4.184 3.960 -0.000 0.000 0.157 120 G HA3 0.224 4.184 3.960 -0.000 0.000 0.157 120 G C 0.233 175.152 174.900 0.033 0.000 1.012 120 G CA 0.032 45.148 45.100 0.026 0.000 0.677 120 G HN 1.444 nan 8.290 nan 0.000 0.506 121 A N 0.313 123.168 122.820 0.058 0.000 2.492 121 A HA 0.546 4.866 4.320 -0.000 0.000 0.254 121 A C 1.081 178.706 177.584 0.068 0.000 1.091 121 A CA 0.766 52.841 52.037 0.064 0.000 0.768 121 A CB 0.301 19.361 19.000 0.100 0.000 1.028 121 A HN 0.229 nan 8.150 nan 0.000 0.498 122 D N -0.152 120.280 120.400 0.053 0.000 2.366 122 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 122 D C 0.107 176.471 176.300 0.106 0.000 1.022 122 D CA 1.217 55.256 54.000 0.066 0.000 0.868 122 D CB 0.233 41.059 40.800 0.043 0.000 0.953 122 D HN 0.799 nan 8.370 nan 0.000 0.514 123 H N -0.597 118.453 119.070 -0.033 0.000 3.085 123 H HA 0.309 4.865 4.556 -0.000 0.000 0.356 123 H C -1.614 173.675 175.328 -0.066 0.000 1.178 123 H CA -0.633 55.386 56.048 -0.048 0.000 1.214 123 H CB 1.364 31.110 29.762 -0.026 0.000 1.881 123 H HN -0.296 nan 8.280 nan 0.000 0.538 124 I N 5.798 126.160 120.570 -0.347 0.000 2.433 124 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 124 I C -0.313 175.776 176.117 -0.048 0.000 1.001 124 I CA -0.560 60.632 61.300 -0.180 0.000 1.119 124 I CB 1.424 39.170 38.000 -0.423 0.000 1.289 124 I HN 0.532 nan 8.210 nan 0.000 0.438 125 I N 4.716 125.368 120.570 0.137 0.000 2.389 125 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 125 I C 0.211 176.407 176.117 0.131 0.000 0.999 125 I CA -0.082 61.316 61.300 0.164 0.000 1.129 125 I CB 2.116 40.259 38.000 0.238 0.000 1.288 125 I HN 0.570 nan 8.210 nan 0.000 0.444 126 T N 6.111 120.730 114.554 0.109 0.000 2.778 126 T HA 0.638 4.988 4.350 -0.000 0.000 0.293 126 T C -1.438 173.332 174.700 0.116 0.000 1.144 126 T CA -0.681 61.497 62.100 0.130 0.000 1.010 126 T CB 1.906 70.866 68.868 0.153 0.000 1.325 126 T HN 0.552 nan 8.240 nan 0.000 0.515 127 M N 2.371 122.063 119.600 0.153 0.000 2.204 127 M HA 0.380 4.860 4.480 -0.000 0.000 0.293 127 M C -1.223 175.184 176.300 0.177 0.000 0.994 127 M CA -0.178 55.202 55.300 0.134 0.000 0.925 127 M CB 1.003 33.684 32.600 0.135 0.000 1.577 127 M HN 0.768 nan 8.290 nan 0.000 0.439 128 D N 3.964 124.391 120.400 0.044 0.000 2.927 128 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 128 D C -0.675 175.701 176.300 0.126 0.000 1.163 128 D CA 0.783 54.795 54.000 0.019 0.000 0.801 128 D CB -0.756 39.999 40.800 -0.075 0.000 0.975 128 D HN 0.646 nan 8.370 nan 0.000 0.413 129 L N 1.372 122.619 121.223 0.041 0.000 2.559 129 L HA -0.106 4.234 4.340 -0.000 0.000 0.282 129 L C 2.434 179.328 176.870 0.039 0.000 1.232 129 L CA 0.169 55.019 54.840 0.017 0.000 0.885 129 L CB 0.406 42.389 42.059 -0.126 0.000 1.131 129 L HN 0.406 nan 8.230 nan 0.000 0.498 130 H N 3.333 122.410 119.070 0.012 0.000 2.422 130 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 130 H C 0.253 175.562 175.328 -0.031 0.000 1.098 130 H CA 1.113 57.170 56.048 0.016 0.000 1.315 130 H CB 0.476 30.263 29.762 0.042 0.000 1.382 130 H HN 0.662 nan 8.280 nan 0.000 0.523 131 A N -0.338 122.401 122.820 -0.136 0.000 2.385 131 A HA 0.381 4.701 4.320 -0.000 0.000 0.290 131 A C 1.042 178.499 177.584 -0.212 0.000 1.094 131 A CA -0.198 51.713 52.037 -0.211 0.000 0.729 131 A CB 1.314 20.215 19.000 -0.165 0.000 1.194 131 A HN 0.285 nan 8.150 nan 0.000 0.442 132 S N 1.175 116.761 115.700 -0.191 0.000 2.400 132 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 132 S C 1.844 176.311 174.600 -0.221 0.000 1.049 132 S CA 2.458 60.548 58.200 -0.184 0.000 1.039 132 S CB -0.211 62.901 63.200 -0.148 0.000 0.856 132 S HN 0.839 nan 8.310 nan 0.000 0.465 133 Q N 0.515 120.171 119.800 -0.241 0.000 2.376 133 Q HA 0.022 4.362 4.340 -0.000 0.000 0.211 133 Q C 1.774 177.432 176.000 -0.571 0.000 0.986 133 Q CA 0.848 56.477 55.803 -0.289 0.000 0.886 133 Q CB -0.449 28.157 28.738 -0.220 0.000 0.927 133 Q HN 0.591 nan 8.270 nan 0.000 0.457 134 I N 0.162 120.320 120.570 -0.686 0.000 2.614 134 I HA -0.288 3.882 4.170 -0.000 0.000 0.258 134 I C 2.076 177.927 176.117 -0.442 0.000 1.189 134 I CA 0.876 61.580 61.300 -0.995 0.000 1.462 134 I CB -0.211 37.372 38.000 -0.694 0.000 1.092 134 I HN 0.324 nan 8.210 nan 0.000 0.442 135 Q N 0.446 120.101 119.800 -0.243 0.000 2.135 135 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 135 Q C 2.251 178.297 176.000 0.076 0.000 0.981 135 Q CA 1.657 57.431 55.803 -0.048 0.000 0.856 135 Q CB -0.415 28.273 28.738 -0.084 0.000 0.902 135 Q HN 0.641 nan 8.270 nan 0.000 0.425 136 G N -0.722 108.066 108.800 -0.019 0.000 2.679 136 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.212 136 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.212 136 G C 0.922 175.974 174.900 0.253 0.000 1.137 136 G CA -0.162 44.991 45.100 0.089 0.000 0.787 136 G HN 0.303 nan 8.290 nan 0.000 0.534 137 F N -0.658 119.287 119.950 -0.008 0.000 2.748 137 F HA 0.282 4.809 4.527 -0.000 0.000 0.299 137 F C 0.473 176.096 175.800 -0.295 0.000 1.154 137 F CA -0.492 57.405 58.000 -0.172 0.000 1.446 137 F CB 0.130 38.960 39.000 -0.282 0.000 1.112 137 F HN -0.024 nan 8.300 nan 0.000 0.584 138 F N -0.216 119.819 119.950 0.142 0.000 2.541 138 F HA 0.250 4.777 4.527 -0.000 0.000 0.331 138 F C 0.977 176.806 175.800 0.049 0.000 1.057 138 F CA -0.894 57.153 58.000 0.079 0.000 0.975 138 F CB 0.732 39.757 39.000 0.041 0.000 1.246 138 F HN -0.278 nan 8.300 nan 0.000 0.484 139 D N 0.574 121.126 120.400 0.252 0.000 2.380 139 D HA 0.109 4.749 4.640 -0.000 0.000 0.212 139 D C 0.700 177.074 176.300 0.123 0.000 1.021 139 D CA 0.520 54.610 54.000 0.149 0.000 0.884 139 D CB 0.434 41.293 40.800 0.097 0.000 1.001 139 D HN 0.383 nan 8.370 nan 0.000 0.506 140 I N 0.559 121.215 120.570 0.144 0.000 2.836 140 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 140 I C -2.256 173.836 176.117 -0.042 0.000 1.174 140 I CA -1.579 59.754 61.300 0.054 0.000 1.405 140 I CB -0.118 37.915 38.000 0.056 0.000 1.385 140 I HN -0.288 nan 8.210 nan 0.000 0.594 141 P HA 0.157 nan 4.420 nan 0.000 0.271 141 P C -0.784 176.244 177.300 -0.453 0.000 1.218 141 P CA -0.139 62.840 63.100 -0.202 0.000 0.780 141 P CB 1.309 32.933 31.700 -0.128 0.000 0.901 142 V N 2.984 122.684 119.914 -0.357 0.000 2.540 142 V HA 0.263 4.383 4.120 -0.000 0.000 0.302 142 V C -0.201 175.773 176.094 -0.199 0.000 1.035 142 V CA -0.489 61.578 62.300 -0.388 0.000 0.873 142 V CB 1.985 33.587 31.823 -0.368 0.000 0.992 142 V HN 0.472 nan 8.190 nan 0.000 0.428 143 D N 3.475 123.802 120.400 -0.122 0.000 2.392 143 D HA 0.206 4.846 4.640 -0.000 0.000 0.228 143 D C -0.419 175.924 176.300 0.072 0.000 1.074 143 D CA -0.184 53.861 54.000 0.075 0.000 0.838 143 D CB 1.547 42.465 40.800 0.196 0.000 1.067 143 D HN 0.492 nan 8.370 nan 0.000 0.511 144 N N 3.591 122.323 118.700 0.054 0.000 2.558 144 N HA 0.153 4.893 4.740 -0.000 0.000 0.233 144 N C -0.636 174.828 175.510 -0.077 0.000 1.038 144 N CA -0.319 52.713 53.050 -0.029 0.000 0.934 144 N CB 0.243 38.668 38.487 -0.102 0.000 1.175 144 N HN 0.300 nan 8.380 nan 0.000 0.512 145 L N 2.282 123.517 121.223 0.020 0.000 2.439 145 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 145 L C 0.738 177.536 176.870 -0.119 0.000 1.179 145 L CA -0.045 54.813 54.840 0.030 0.000 0.828 145 L CB 0.635 42.774 42.059 0.134 0.000 1.106 145 L HN 0.309 nan 8.230 nan 0.000 0.467 146 M N 1.586 121.075 119.600 -0.185 0.000 2.268 146 M HA 0.308 4.787 4.480 -0.000 0.000 0.344 146 M C 0.615 176.863 176.300 -0.086 0.000 1.106 146 M CA -0.359 54.829 55.300 -0.186 0.000 1.010 146 M CB 1.903 34.337 32.600 -0.277 0.000 1.649 146 M HN 0.753 nan 8.290 nan 0.000 0.443 147 A N 1.800 124.560 122.820 -0.100 0.000 2.208 147 A HA -0.032 4.287 4.320 -0.000 0.000 0.209 147 A C 1.796 179.333 177.584 -0.079 0.000 1.161 147 A CA 0.759 52.745 52.037 -0.085 0.000 0.782 147 A CB -0.490 18.434 19.000 -0.126 0.000 0.816 147 A HN 1.004 nan 8.150 nan 0.000 0.477 148 E N 0.784 120.930 120.200 -0.090 0.000 2.065 148 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 148 E C -0.802 175.761 176.600 -0.062 0.000 1.016 148 E CA 2.102 58.455 56.400 -0.079 0.000 0.818 148 E CB -0.736 28.910 29.700 -0.089 0.000 0.749 148 E HN 0.422 nan 8.360 nan 0.000 0.453 149 P HA -0.185 nan 4.420 nan 0.000 0.216 149 P C 0.889 178.161 177.300 -0.047 0.000 1.153 149 P CA 2.256 65.325 63.100 -0.051 0.000 0.858 149 P CB -0.108 31.576 31.700 -0.028 0.000 0.789 150 A N -1.180 121.625 122.820 -0.025 0.000 2.067 150 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 150 A C 2.248 179.846 177.584 0.023 0.000 1.156 150 A CA 1.055 53.093 52.037 0.001 0.000 0.683 150 A CB -1.366 17.638 19.000 0.007 0.000 0.808 150 A HN 0.029 nan 8.150 nan 0.000 0.455 151 V N 0.098 120.003 119.914 -0.015 0.000 2.323 151 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 151 V C 2.514 178.619 176.094 0.017 0.000 1.041 151 V CA 1.712 64.009 62.300 -0.004 0.000 1.025 151 V CB -0.702 31.087 31.823 -0.056 0.000 0.656 151 V HN 0.575 nan 8.190 nan 0.000 0.451 152 L N 0.272 121.466 121.223 -0.048 0.000 2.042 152 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 152 L C 2.568 179.333 176.870 -0.176 0.000 1.076 152 L CA 2.317 57.087 54.840 -0.118 0.000 0.749 152 L CB -0.620 41.359 42.059 -0.134 0.000 0.893 152 L HN 0.382 nan 8.230 nan 0.000 0.432 153 K N -0.673 119.659 120.400 -0.114 0.000 2.103 153 K HA -0.228 4.092 4.320 -0.000 0.000 0.204 153 K C 2.108 178.647 176.600 -0.102 0.000 1.052 153 K CA 1.067 57.272 56.287 -0.137 0.000 0.945 153 K CB -0.356 32.093 32.500 -0.086 0.000 0.722 153 K HN 0.236 nan 8.250 nan 0.000 0.443 154 W N 1.671 122.877 121.300 -0.157 0.000 2.355 154 W HA -0.131 4.529 4.660 0.000 0.000 0.309 154 W C 1.566 177.982 176.519 -0.172 0.000 1.206 154 W CA 1.837 59.103 57.345 -0.131 0.000 1.284 154 W CB -0.121 29.281 29.460 -0.096 0.000 1.145 154 W HN -0.010 nan 8.180 nan 0.000 0.502 155 I N 0.384 121.033 120.570 0.131 0.000 2.118 155 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 155 I C 2.603 178.513 176.117 -0.346 0.000 1.070 155 I CA 1.750 63.027 61.300 -0.037 0.000 1.327 155 I CB -0.762 37.218 38.000 -0.033 0.000 1.034 155 I HN -0.038 nan 8.210 nan 0.000 0.405 156 R N 0.414 120.559 120.500 -0.592 0.000 2.120 156 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 156 R C 2.033 178.081 176.300 -0.420 0.000 1.123 156 R CA 1.397 56.898 56.100 -0.998 0.000 0.975 156 R CB -0.171 29.529 30.300 -0.999 0.000 0.866 156 R HN 0.495 nan 8.270 nan 0.000 0.446 157 E N -0.716 119.263 120.200 -0.368 0.000 2.318 157 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 157 E C 1.097 177.475 176.600 -0.370 0.000 0.998 157 E CA 0.369 56.589 56.400 -0.301 0.000 0.859 157 E CB 0.333 29.851 29.700 -0.303 0.000 0.812 157 E HN 0.330 nan 8.360 nan 0.000 0.492 158 N N -0.115 118.237 118.700 -0.580 0.000 2.210 158 N HA 0.153 4.893 4.740 -0.000 0.000 0.203 158 N C -0.108 175.175 175.510 -0.377 0.000 1.175 158 N CA 0.227 52.879 53.050 -0.663 0.000 0.894 158 N CB 1.516 39.105 38.487 -1.497 0.000 1.041 158 N HN 0.038 nan 8.380 nan 0.000 0.506 159 I N 1.673 122.098 120.570 -0.241 0.000 2.390 159 I HA 0.102 4.272 4.170 -0.000 0.000 0.283 159 I C 1.112 177.300 176.117 0.119 0.000 1.016 159 I CA -0.243 61.016 61.300 -0.068 0.000 1.151 159 I CB 1.619 39.541 38.000 -0.130 0.000 1.293 159 I HN -0.074 nan 8.210 nan 0.000 0.458 160 S N 3.335 119.079 115.700 0.074 0.000 2.400 160 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 160 S C 1.214 175.811 174.600 -0.006 0.000 1.025 160 S CA 1.108 59.343 58.200 0.059 0.000 0.993 160 S CB -0.298 62.915 63.200 0.023 0.000 0.808 160 S HN 0.669 nan 8.310 nan 0.000 0.478 161 E N 1.585 121.798 120.200 0.021 0.000 2.445 161 E HA 0.071 4.421 4.350 -0.000 0.000 0.189 161 E C 1.344 177.931 176.600 -0.023 0.000 1.069 161 E CA 0.078 56.461 56.400 -0.028 0.000 0.871 161 E CB -0.438 29.279 29.700 0.028 0.000 0.991 161 E HN 0.838 nan 8.360 nan 0.000 0.481 162 W N 0.893 122.178 121.300 -0.026 0.000 2.331 162 W HA -0.225 4.435 4.660 -0.000 0.000 0.291 162 W C 0.871 177.386 176.519 -0.006 0.000 1.214 162 W CA 0.626 57.957 57.345 -0.023 0.000 1.228 162 W CB -0.609 28.825 29.460 -0.044 0.000 1.135 162 W HN 0.049 nan 8.180 nan 0.000 0.537 163 R N 0.805 120.903 120.500 -0.670 0.000 2.285 163 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 163 R C 0.974 177.153 176.300 -0.201 0.000 1.068 163 R CA 1.014 56.757 56.100 -0.595 0.000 1.004 163 R CB -0.297 29.500 30.300 -0.838 0.000 0.873 163 R HN 0.288 nan 8.270 nan 0.000 0.467 164 N N -0.010 118.620 118.700 -0.116 0.000 2.299 164 N HA 0.047 4.787 4.740 -0.000 0.000 0.246 164 N C 0.010 175.534 175.510 0.023 0.000 1.254 164 N CA -0.087 52.938 53.050 -0.041 0.000 0.879 164 N CB 0.916 39.367 38.487 -0.060 0.000 1.214 164 N HN 0.176 nan 8.380 nan 0.000 0.510 165 C N -0.119 119.224 119.300 0.072 0.000 2.365 165 C HA 0.703 5.163 4.460 -0.000 0.000 0.374 165 C C 0.660 175.711 174.990 0.102 0.000 1.318 165 C CA -0.211 58.869 59.018 0.104 0.000 2.239 165 C CB 0.851 28.678 27.740 0.145 0.000 2.144 165 C HN 0.085 nan 8.230 nan 0.000 0.581 166 T N 2.389 117.008 114.554 0.109 0.000 2.848 166 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 166 T C -0.441 174.339 174.700 0.133 0.000 0.995 166 T CA -0.124 62.039 62.100 0.105 0.000 0.970 166 T CB 0.884 69.793 68.868 0.069 0.000 0.976 166 T HN 0.551 nan 8.240 nan 0.000 0.441 167 I N 3.907 124.570 120.570 0.154 0.000 2.371 167 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 167 I C 0.025 176.248 176.117 0.176 0.000 1.028 167 I CA -0.719 60.675 61.300 0.156 0.000 1.345 167 I CB 0.668 38.753 38.000 0.142 0.000 1.407 167 I HN 0.301 nan 8.210 nan 0.000 0.501 168 V N 4.928 124.933 119.914 0.150 0.000 2.448 168 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 168 V C 0.376 176.550 176.094 0.134 0.000 1.025 168 V CA -0.725 61.665 62.300 0.150 0.000 0.859 168 V CB 1.771 33.674 31.823 0.134 0.000 0.988 168 V HN 0.824 nan 8.190 nan 0.000 0.431 169 S N 5.788 121.571 115.700 0.138 0.000 2.523 169 S HA 0.366 4.836 4.470 -0.000 0.000 0.275 169 S C -1.143 173.525 174.600 0.114 0.000 1.281 169 S CA -1.309 56.956 58.200 0.108 0.000 1.050 169 S CB 1.299 64.555 63.200 0.093 0.000 0.937 169 S HN 0.683 nan 8.310 nan 0.000 0.492 170 P HA 0.062 nan 4.420 nan 0.000 0.229 170 P C -0.350 177.020 177.300 0.115 0.000 1.160 170 P CA 0.811 63.981 63.100 0.117 0.000 0.777 170 P CB -0.181 31.590 31.700 0.118 0.000 0.814 171 D N -2.696 117.769 120.400 0.110 0.000 2.697 171 D HA 0.448 5.088 4.640 -0.000 0.000 0.296 171 D C 0.828 177.187 176.300 0.099 0.000 1.175 171 D CA -0.880 53.193 54.000 0.121 0.000 1.007 171 D CB -0.006 40.864 40.800 0.117 0.000 1.450 171 D HN -0.185 nan 8.370 nan 0.000 0.507 172 A N -0.275 122.597 122.820 0.087 0.000 1.929 172 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 172 A C 2.036 179.622 177.584 0.004 0.000 1.176 172 A CA 1.729 53.777 52.037 0.019 0.000 0.628 172 A CB -1.522 17.431 19.000 -0.078 0.000 0.816 172 A HN 0.652 nan 8.150 nan 0.000 0.444 173 G N -0.328 108.481 108.800 0.014 0.000 2.475 173 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.220 173 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.220 173 G C 1.278 176.156 174.900 -0.036 0.000 1.125 173 G CA 1.137 46.229 45.100 -0.013 0.000 0.755 173 G HN 0.770 nan 8.290 nan 0.000 0.565 174 G N 0.070 108.864 108.800 -0.010 0.000 3.088 174 G HA2 0.368 4.328 3.960 -0.000 0.000 0.212 174 G HA3 0.368 4.328 3.960 -0.000 0.000 0.212 174 G C 1.615 176.495 174.900 -0.034 0.000 1.173 174 G CA 1.074 46.160 45.100 -0.023 0.000 0.779 174 G HN 0.535 nan 8.290 nan 0.000 0.540 175 A N 1.429 124.226 122.820 -0.039 0.000 1.859 175 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 175 A C 2.188 179.678 177.584 -0.157 0.000 1.198 175 A CA 2.202 54.193 52.037 -0.076 0.000 0.629 175 A CB -0.420 18.540 19.000 -0.066 0.000 0.830 175 A HN 0.359 nan 8.150 nan 0.000 0.446 176 K N -0.852 119.466 120.400 -0.136 0.000 2.020 176 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 176 K C 2.405 178.921 176.600 -0.139 0.000 1.050 176 K CA 1.795 57.994 56.287 -0.147 0.000 0.929 176 K CB -0.225 32.205 32.500 -0.117 0.000 0.714 176 K HN 0.437 nan 8.250 nan 0.000 0.443 177 R N 0.420 120.853 120.500 -0.112 0.000 2.103 177 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 177 R C 2.180 178.431 176.300 -0.082 0.000 1.142 177 R CA 2.092 58.135 56.100 -0.095 0.000 0.960 177 R CB -0.365 29.886 30.300 -0.081 0.000 0.858 177 R HN 0.310 nan 8.270 nan 0.000 0.439 178 V N -1.073 118.795 119.914 -0.076 0.000 2.379 178 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 178 V C 2.292 178.329 176.094 -0.096 0.000 1.044 178 V CA 2.048 64.323 62.300 -0.040 0.000 1.036 178 V CB -1.167 30.682 31.823 0.044 0.000 0.664 178 V HN 0.497 nan 8.190 nan 0.000 0.453 179 T N -0.927 113.466 114.554 -0.267 0.000 2.788 179 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 179 T C 2.136 176.736 174.700 -0.166 0.000 1.044 179 T CA 2.129 64.001 62.100 -0.379 0.000 1.139 179 T CB -0.934 67.579 68.868 -0.592 0.000 0.867 179 T HN 0.719 nan 8.240 nan 0.000 0.454 180 S N 1.287 116.908 115.700 -0.132 0.000 2.368 180 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 180 S C 2.084 176.654 174.600 -0.049 0.000 1.030 180 S CA 1.006 59.156 58.200 -0.083 0.000 0.999 180 S CB -0.716 62.433 63.200 -0.086 0.000 0.844 180 S HN 0.611 nan 8.310 nan 0.000 0.459 181 I N 1.538 122.083 120.570 -0.041 0.000 2.353 181 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 181 I C 2.922 179.055 176.117 0.026 0.000 1.119 181 I CA 0.981 62.273 61.300 -0.013 0.000 1.417 181 I CB -0.545 37.449 38.000 -0.010 0.000 1.078 181 I HN 0.429 nan 8.210 nan 0.000 0.421 182 A N 0.539 123.387 122.820 0.047 0.000 1.930 182 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 182 A C 1.888 179.528 177.584 0.094 0.000 1.175 182 A CA 1.880 53.980 52.037 0.106 0.000 0.627 182 A CB -0.458 18.656 19.000 0.190 0.000 0.815 182 A HN 0.314 nan 8.150 nan 0.000 0.443 183 D N -0.549 119.881 120.400 0.050 0.000 2.123 183 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 183 D C 2.185 178.511 176.300 0.043 0.000 0.976 183 D CA 0.812 54.839 54.000 0.045 0.000 0.831 183 D CB -0.352 40.455 40.800 0.012 0.000 0.974 183 D HN 0.345 nan 8.370 nan 0.000 0.469 184 R N 0.117 120.632 120.500 0.025 0.000 2.091 184 R HA -0.029 4.311 4.340 -0.000 0.000 0.238 184 R C 2.237 178.565 176.300 0.048 0.000 1.136 184 R CA 0.709 56.820 56.100 0.017 0.000 0.959 184 R CB -0.339 29.953 30.300 -0.013 0.000 0.856 184 R HN 0.250 nan 8.270 nan 0.000 0.437 185 L N 0.224 121.493 121.223 0.077 0.000 2.492 185 L HA 0.014 4.354 4.340 -0.000 0.000 0.223 185 L C 0.574 177.580 176.870 0.227 0.000 1.132 185 L CA 0.131 55.072 54.840 0.168 0.000 0.850 185 L CB -0.349 41.819 42.059 0.182 0.000 0.966 185 L HN 0.415 nan 8.230 nan 0.000 0.454 186 N N 0.738 119.523 118.700 0.143 0.000 2.746 186 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 186 N C -0.518 175.059 175.510 0.112 0.000 1.055 186 N CA 0.358 53.477 53.050 0.115 0.000 0.699 186 N CB -0.494 38.052 38.487 0.098 0.000 0.919 186 N HN 0.239 nan 8.380 nan 0.000 0.548 187 V N -2.826 117.164 119.914 0.126 0.000 3.119 187 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 187 V C -0.035 176.136 176.094 0.128 0.000 1.259 187 V CA -0.811 61.557 62.300 0.114 0.000 1.067 187 V CB 1.624 33.529 31.823 0.135 0.000 1.123 187 V HN 0.018 nan 8.190 nan 0.000 0.463 188 D N 0.674 121.136 120.400 0.104 0.000 2.383 188 D HA 0.579 5.219 4.640 -0.000 0.000 0.248 188 D C -0.511 175.895 176.300 0.177 0.000 1.170 188 D CA 0.292 54.346 54.000 0.090 0.000 0.977 188 D CB 1.307 42.096 40.800 -0.018 0.000 1.120 188 D HN 0.729 nan 8.370 nan 0.000 0.481 189 F N -1.751 118.222 119.950 0.039 0.000 2.603 189 F HA 0.822 5.349 4.527 -0.000 0.000 0.317 189 F C -1.110 174.713 175.800 0.039 0.000 1.066 189 F CA -1.136 56.888 58.000 0.040 0.000 0.941 189 F CB 1.391 40.410 39.000 0.031 0.000 1.291 189 F HN 0.384 nan 8.300 nan 0.000 0.472 190 A N 2.180 125.059 122.820 0.098 0.000 2.569 190 A HA 0.890 5.210 4.320 -0.000 0.000 0.290 190 A C -2.290 175.400 177.584 0.177 0.000 1.136 190 A CA -0.956 51.082 52.037 0.001 0.000 0.710 190 A CB 1.927 20.923 19.000 -0.008 0.000 1.303 190 A HN 1.179 nan 8.150 nan 0.000 0.413 191 L N 0.592 121.894 121.223 0.132 0.000 2.493 191 L HA 0.660 5.000 4.340 -0.000 0.000 0.265 191 L C -1.603 175.341 176.870 0.124 0.000 0.954 191 L CA -0.326 54.608 54.840 0.157 0.000 0.844 191 L CB 1.582 43.756 42.059 0.192 0.000 1.302 191 L HN 0.697 nan 8.230 nan 0.000 0.405 192 I N 3.236 123.882 120.570 0.128 0.000 2.437 192 I HA 0.355 4.525 4.170 -0.000 0.000 0.298 192 I C -1.000 175.224 176.117 0.179 0.000 0.984 192 I CA -0.576 60.801 61.300 0.128 0.000 1.214 192 I CB 1.474 39.539 38.000 0.109 0.000 1.365 192 I HN 0.601 nan 8.210 nan 0.000 0.469 193 H N 6.090 125.189 119.070 0.048 0.000 2.744 193 H HA 0.339 4.895 4.556 -0.000 0.000 0.339 193 H C -0.948 174.398 175.328 0.030 0.000 1.004 193 H CA -0.877 55.195 56.048 0.040 0.000 1.257 193 H CB 1.177 30.961 29.762 0.037 0.000 1.552 193 H HN 0.240 nan 8.280 nan 0.000 0.522 194 K N 3.999 124.231 120.400 -0.281 0.000 2.349 194 K HA 0.128 4.448 4.320 -0.000 0.000 0.289 194 K C -0.254 175.957 176.600 -0.649 0.000 1.064 194 K CA 0.054 56.141 56.287 -0.333 0.000 0.947 194 K CB 0.293 32.713 32.500 -0.133 0.000 1.007 194 K HN 0.840 nan 8.250 nan 0.000 0.478 204 R N 2.910 123.362 120.500 -0.081 0.000 2.575 204 R HA 0.553 4.893 4.340 -0.000 0.000 0.293 204 R C -0.422 175.826 176.300 -0.088 0.000 0.983 204 R CA -0.573 55.488 56.100 -0.065 0.000 0.887 204 R CB 2.014 32.285 30.300 -0.049 0.000 1.184 204 R HN 0.250 nan 8.270 nan 0.000 0.445 205 M N 3.742 123.313 119.600 -0.048 0.000 2.318 205 M HA 0.362 4.842 4.480 -0.000 0.000 0.347 205 M C -0.589 175.704 176.300 -0.011 0.000 1.175 205 M CA -0.886 54.392 55.300 -0.036 0.000 1.075 205 M CB 1.874 34.480 32.600 0.011 0.000 1.614 205 M HN 0.361 nan 8.290 nan 0.000 0.456 206 V N 2.247 122.165 119.914 0.006 0.000 2.531 206 V HA 0.674 4.794 4.120 -0.000 0.000 0.301 206 V C -1.210 174.925 176.094 0.068 0.000 1.034 206 V CA -0.987 61.337 62.300 0.041 0.000 0.865 206 V CB 1.602 33.459 31.823 0.057 0.000 0.995 206 V HN 0.777 nan 8.190 nan 0.000 0.424 207 L N 6.693 127.947 121.223 0.052 0.000 2.296 207 L HA 0.851 5.191 4.340 -0.000 0.000 0.286 207 L C -0.178 176.715 176.870 0.037 0.000 1.023 207 L CA -0.271 54.600 54.840 0.051 0.000 0.812 207 L CB 1.712 43.794 42.059 0.040 0.000 1.223 207 L HN 0.873 nan 8.230 nan 0.000 0.421 208 V N 2.820 122.756 119.914 0.038 0.000 2.513 208 V HA 1.084 5.204 4.120 -0.000 0.000 0.299 208 V C 0.229 176.298 176.094 -0.042 0.000 1.035 208 V CA 0.139 62.443 62.300 0.008 0.000 0.889 208 V CB 0.584 32.423 31.823 0.026 0.000 0.988 208 V HN 1.364 nan 8.190 nan 0.000 0.440 209 G N 2.883 111.630 108.800 -0.088 0.000 2.515 209 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 209 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 209 G C -1.237 173.600 174.900 -0.105 0.000 1.274 209 G CA -0.224 44.775 45.100 -0.168 0.000 0.874 209 G HN 1.382 nan 8.290 nan 0.000 0.631 210 D N -0.512 119.816 120.400 -0.120 0.000 2.313 210 D HA 0.510 5.150 4.640 -0.000 0.000 0.239 210 D C 1.366 177.644 176.300 -0.036 0.000 1.142 210 D CA 0.449 54.409 54.000 -0.066 0.000 0.847 210 D CB 1.354 42.115 40.800 -0.065 0.000 1.082 210 D HN 1.240 nan 8.370 nan 0.000 0.480 211 V N 1.341 121.248 119.914 -0.011 0.000 3.432 211 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 211 V C 0.771 176.875 176.094 0.016 0.000 1.464 211 V CA -0.549 61.758 62.300 0.013 0.000 1.046 211 V CB -0.634 31.206 31.823 0.029 0.000 0.887 211 V HN 0.350 nan 8.190 nan 0.000 0.441 212 K N 2.027 122.430 120.400 0.005 0.000 2.472 212 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 212 K C 0.376 176.982 176.600 0.009 0.000 1.028 212 K CA 0.999 57.289 56.287 0.006 0.000 1.045 212 K CB -0.204 32.296 32.500 -0.001 0.000 0.902 212 K HN 0.505 nan 8.250 nan 0.000 0.478 213 D N 1.783 122.191 120.400 0.014 0.000 3.059 213 D HA -0.204 4.436 4.640 -0.000 0.000 0.220 213 D C -0.603 175.711 176.300 0.023 0.000 1.169 213 D CA 1.220 55.229 54.000 0.015 0.000 0.902 213 D CB -0.185 40.619 40.800 0.007 0.000 1.116 213 D HN 0.597 nan 8.370 nan 0.000 0.417 214 R N -0.360 120.160 120.500 0.034 0.000 2.732 214 R HA 0.568 4.908 4.340 -0.000 0.000 0.278 214 R C -0.040 176.308 176.300 0.080 0.000 0.976 214 R CA -0.838 55.291 56.100 0.049 0.000 0.963 214 R CB 1.901 32.228 30.300 0.044 0.000 1.150 214 R HN -0.189 nan 8.270 nan 0.000 0.478 215 V N 1.982 121.961 119.914 0.108 0.000 2.572 215 V HA 0.209 4.329 4.120 -0.000 0.000 0.291 215 V C 0.251 176.451 176.094 0.176 0.000 1.039 215 V CA -0.082 62.321 62.300 0.173 0.000 1.055 215 V CB 1.006 32.959 31.823 0.217 0.000 0.969 215 V HN 0.855 nan 8.190 nan 0.000 0.482 216 A N 7.015 129.955 122.820 0.201 0.000 2.288 216 A HA 0.801 5.121 4.320 -0.000 0.000 0.320 216 A C -0.482 177.257 177.584 0.258 0.000 1.217 216 A CA -0.543 51.607 52.037 0.187 0.000 0.840 216 A CB 0.401 19.488 19.000 0.144 0.000 1.179 216 A HN 0.783 nan 8.150 nan 0.000 0.504 217 I N 3.664 124.364 120.570 0.217 0.000 2.359 217 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 217 I C -0.614 175.604 176.117 0.169 0.000 1.018 217 I CA -0.329 61.103 61.300 0.220 0.000 1.173 217 I CB 1.196 39.290 38.000 0.157 0.000 1.326 217 I HN 0.506 nan 8.210 nan 0.000 0.462 218 L N 6.933 128.264 121.223 0.181 0.000 2.418 218 L HA 0.226 4.566 4.340 -0.000 0.000 0.274 218 L C -0.258 176.663 176.870 0.085 0.000 1.135 218 L CA -0.034 54.891 54.840 0.142 0.000 0.870 218 L CB 0.710 42.876 42.059 0.177 0.000 1.154 218 L HN 0.352 nan 8.230 nan 0.000 0.462 219 V N 3.348 123.302 119.914 0.067 0.000 2.448 219 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 219 V C -0.496 175.609 176.094 0.019 0.000 1.025 219 V CA -0.472 61.842 62.300 0.023 0.000 0.859 219 V CB 1.900 33.732 31.823 0.015 0.000 0.988 219 V HN 0.663 nan 8.190 nan 0.000 0.431 220 D N 1.472 121.869 120.400 -0.004 0.000 2.596 220 D HA 0.268 4.908 4.640 -0.000 0.000 0.262 220 D C 0.413 176.698 176.300 -0.024 0.000 1.210 220 D CA -0.326 53.678 54.000 0.006 0.000 0.873 220 D CB 2.385 43.208 40.800 0.038 0.000 1.408 220 D HN 0.607 nan 8.370 nan 0.000 0.441 221 D N 0.238 120.642 120.400 0.007 0.000 2.213 221 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 221 D C 0.635 176.948 176.300 0.020 0.000 0.961 221 D CA 0.712 54.709 54.000 -0.004 0.000 0.853 221 D CB 0.466 41.306 40.800 0.067 0.000 0.967 221 D HN 0.501 nan 8.370 nan 0.000 0.496 222 M N -1.260 118.378 119.600 0.064 0.000 2.520 222 M HA 0.703 5.183 4.480 -0.000 0.000 0.283 222 M C -2.072 174.231 176.300 0.005 0.000 1.237 222 M CA -1.078 54.244 55.300 0.037 0.000 0.885 222 M CB 2.880 35.528 32.600 0.081 0.000 1.727 222 M HN -0.150 nan 8.290 nan 0.000 0.468 223 A N 1.284 124.070 122.820 -0.058 0.000 2.356 223 A HA 0.669 4.989 4.320 -0.000 0.000 0.310 223 A C -1.041 176.517 177.584 -0.043 0.000 1.075 223 A CA -0.418 51.620 52.037 0.002 0.000 0.746 223 A CB 1.531 20.598 19.000 0.112 0.000 1.221 223 A HN 0.952 nan 8.150 nan 0.000 0.443 224 D N 0.957 121.378 120.400 0.035 0.000 2.736 224 D HA 0.012 4.652 4.640 -0.000 0.000 0.251 224 D C 2.091 178.470 176.300 0.131 0.000 1.348 224 D CA 1.911 55.933 54.000 0.037 0.000 1.160 224 D CB 0.093 40.894 40.800 0.002 0.000 0.928 224 D HN 0.509 nan 8.370 nan 0.000 0.228 225 T N -1.643 112.971 114.554 0.100 0.000 3.118 225 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 225 T C 1.463 176.247 174.700 0.139 0.000 1.139 225 T CA 0.834 63.000 62.100 0.110 0.000 1.085 225 T CB -0.823 68.088 68.868 0.072 0.000 0.934 225 T HN 0.427 nan 8.240 nan 0.000 0.518 226 C N 0.270 119.668 119.300 0.163 0.000 4.473 226 C HA -0.168 4.292 4.460 -0.000 0.000 0.272 226 C C 2.450 177.557 174.990 0.195 0.000 1.434 226 C CA -0.162 58.972 59.018 0.193 0.000 1.761 226 C CB -2.374 25.492 27.740 0.211 0.000 1.564 226 C HN 0.787 nan 8.230 nan 0.000 0.725 227 G N -0.282 108.619 108.800 0.169 0.000 2.450 227 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 227 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 227 G C 1.293 176.361 174.900 0.279 0.000 1.130 227 G CA 1.900 47.133 45.100 0.221 0.000 0.760 227 G HN 0.604 nan 8.290 nan 0.000 0.557 228 T N 1.452 116.116 114.554 0.182 0.000 2.735 228 T HA -0.061 4.289 4.350 -0.000 0.000 0.256 228 T C 2.479 177.304 174.700 0.210 0.000 1.042 228 T CA 1.228 63.423 62.100 0.158 0.000 1.147 228 T CB -0.229 68.704 68.868 0.109 0.000 0.865 228 T HN 0.469 nan 8.240 nan 0.000 0.421 229 I N 0.107 120.817 120.570 0.234 0.000 2.286 229 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 229 I C 2.487 178.847 176.117 0.404 0.000 1.115 229 I CA 1.104 62.598 61.300 0.324 0.000 1.392 229 I CB -1.161 37.028 38.000 0.315 0.000 1.065 229 I HN 0.210 nan 8.210 nan 0.000 0.418 230 C N 1.111 120.599 119.300 0.314 0.000 2.429 230 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 230 C C 2.776 177.706 174.990 -0.101 0.000 1.262 230 C CA 1.383 60.423 59.018 0.035 0.000 1.733 230 C CB -1.583 26.173 27.740 0.027 0.000 2.010 230 C HN 0.583 nan 8.230 nan 0.000 0.483 231 H N 0.523 119.599 119.070 0.010 0.000 2.395 231 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 231 H C 2.350 177.678 175.328 -0.000 0.000 1.070 231 H CA 1.704 57.748 56.048 -0.007 0.000 1.356 231 H CB -0.287 29.480 29.762 0.010 0.000 1.401 231 H HN 0.455 nan 8.280 nan 0.000 0.524 232 A N 0.847 123.763 122.820 0.159 0.000 1.933 232 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 232 A C 2.514 180.138 177.584 0.066 0.000 1.175 232 A CA 1.526 53.635 52.037 0.119 0.000 0.628 232 A CB -1.067 18.023 19.000 0.150 0.000 0.814 232 A HN 0.477 nan 8.150 nan 0.000 0.444 233 A N 0.202 123.028 122.820 0.010 0.000 1.883 233 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 233 A C 1.799 179.306 177.584 -0.128 0.000 1.186 233 A CA 1.962 53.930 52.037 -0.116 0.000 0.624 233 A CB -0.645 18.028 19.000 -0.545 0.000 0.822 233 A HN 0.478 nan 8.150 nan 0.000 0.444 234 D N -0.449 119.865 120.400 -0.144 0.000 2.092 234 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 234 D C 1.911 178.183 176.300 -0.047 0.000 0.994 234 D CA 1.821 55.755 54.000 -0.111 0.000 0.828 234 D CB -0.285 40.442 40.800 -0.121 0.000 0.963 234 D HN 0.464 nan 8.370 nan 0.000 0.450 235 K N 0.655 121.049 120.400 -0.009 0.000 2.063 235 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 235 K C 2.243 178.850 176.600 0.012 0.000 1.048 235 K CA 0.820 57.115 56.287 0.014 0.000 0.928 235 K CB -0.416 32.108 32.500 0.039 0.000 0.713 235 K HN 0.091 nan 8.250 nan 0.000 0.442 236 L N 0.215 121.449 121.223 0.018 0.000 2.017 236 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 236 L C 2.348 179.225 176.870 0.012 0.000 1.073 236 L CA 1.176 56.032 54.840 0.027 0.000 0.745 236 L CB -0.472 41.619 42.059 0.052 0.000 0.894 236 L HN 0.193 nan 8.230 nan 0.000 0.432 237 L N -1.044 120.173 121.223 -0.010 0.000 2.046 237 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 237 L C 2.696 179.558 176.870 -0.014 0.000 1.077 237 L CA 1.122 55.951 54.840 -0.018 0.000 0.747 237 L CB -0.590 41.443 42.059 -0.044 0.000 0.896 237 L HN 0.202 nan 8.230 nan 0.000 0.432 238 S N -0.223 115.468 115.700 -0.016 0.000 2.419 238 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 238 S C 1.777 176.375 174.600 -0.003 0.000 1.019 238 S CA 1.240 59.434 58.200 -0.010 0.000 0.982 238 S CB -0.161 63.034 63.200 -0.008 0.000 0.789 238 S HN 0.511 nan 8.310 nan 0.000 0.490 239 A N -0.317 122.505 122.820 0.002 0.000 2.308 239 A HA 0.563 4.883 4.320 -0.000 0.000 0.217 239 A C 1.415 179.002 177.584 0.005 0.000 1.216 239 A CA 0.595 52.636 52.037 0.005 0.000 0.864 239 A CB -0.280 18.726 19.000 0.010 0.000 0.902 239 A HN 0.769 nan 8.150 nan 0.000 0.499 240 G N -1.776 107.027 108.800 0.005 0.000 2.148 240 G HA2 0.158 4.118 3.960 -0.000 0.000 0.203 240 G HA3 0.158 4.118 3.960 -0.000 0.000 0.203 240 G C 0.407 175.315 174.900 0.013 0.000 0.993 240 G CA 0.053 45.156 45.100 0.006 0.000 0.661 240 G HN 1.505 nan 8.290 nan 0.000 0.518 241 A N 0.037 122.869 122.820 0.020 0.000 2.462 241 A HA 0.653 4.973 4.320 -0.000 0.000 0.243 241 A C 1.555 179.159 177.584 0.032 0.000 1.076 241 A CA 1.504 53.562 52.037 0.036 0.000 0.773 241 A CB 0.330 19.361 19.000 0.051 0.000 1.010 241 A HN 0.649 nan 8.150 nan 0.000 0.493 242 T N 1.808 116.390 114.554 0.046 0.000 2.770 242 T HA 0.039 4.389 4.350 -0.000 0.000 0.263 242 T C 0.853 175.576 174.700 0.040 0.000 1.039 242 T CA 1.636 63.761 62.100 0.042 0.000 1.142 242 T CB -0.166 68.735 68.868 0.055 0.000 0.868 242 T HN 0.868 nan 8.240 nan 0.000 0.435 243 R N -0.551 119.987 120.500 0.065 0.000 2.752 243 R HA 0.691 5.031 4.340 -0.000 0.000 0.271 243 R C -2.249 174.097 176.300 0.076 0.000 1.026 243 R CA -0.807 55.313 56.100 0.033 0.000 0.901 243 R CB 1.351 31.652 30.300 0.001 0.000 1.243 243 R HN -0.033 nan 8.270 nan 0.000 0.463 244 V N 1.542 121.466 119.914 0.017 0.000 2.588 244 V HA 0.468 4.587 4.120 -0.000 0.000 0.304 244 V C -1.350 174.807 176.094 0.106 0.000 1.042 244 V CA -0.691 61.686 62.300 0.129 0.000 0.877 244 V CB 1.462 33.355 31.823 0.116 0.000 0.996 244 V HN 0.597 nan 8.190 nan 0.000 0.425 245 Y N 1.949 122.387 120.300 0.231 0.000 2.528 245 Y HA 0.803 5.353 4.550 -0.000 0.000 0.335 245 Y C 0.381 176.338 175.900 0.096 0.000 1.093 245 Y CA -0.714 57.492 58.100 0.176 0.000 1.134 245 Y CB 2.157 40.710 38.460 0.155 0.000 1.253 245 Y HN 0.696 nan 8.280 nan 0.000 0.478 246 A N 3.381 126.223 122.820 0.036 0.000 2.335 246 A HA 0.773 5.093 4.320 -0.000 0.000 0.304 246 A C -1.268 176.233 177.584 -0.140 0.000 1.118 246 A CA -0.581 51.380 52.037 -0.126 0.000 0.757 246 A CB 0.312 19.007 19.000 -0.507 0.000 1.188 246 A HN 0.694 nan 8.150 nan 0.000 0.460 247 I N 4.088 124.598 120.570 -0.099 0.000 2.382 247 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 247 I C -1.106 174.935 176.117 -0.126 0.000 1.002 247 I CA -0.642 60.558 61.300 -0.166 0.000 1.135 247 I CB 1.396 39.289 38.000 -0.178 0.000 1.288 247 I HN 0.341 nan 8.210 nan 0.000 0.448 248 L N 4.880 126.020 121.223 -0.139 0.000 2.342 248 L HA 0.363 4.703 4.340 -0.000 0.000 0.271 248 L C 1.255 178.012 176.870 -0.188 0.000 1.008 248 L CA -0.225 54.538 54.840 -0.129 0.000 0.818 248 L CB 1.571 43.569 42.059 -0.100 0.000 1.296 248 L HN 0.629 nan 8.230 nan 0.000 0.427 249 T N -0.097 114.307 114.554 -0.250 0.000 2.851 249 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 249 T C 0.538 174.989 174.700 -0.415 0.000 1.043 249 T CA 0.888 62.761 62.100 -0.379 0.000 1.140 249 T CB -0.040 68.533 68.868 -0.491 0.000 0.872 249 T HN 0.455 nan 8.240 nan 0.000 0.446 250 H N 0.711 119.711 119.070 -0.118 0.000 2.581 250 H HA 0.535 5.091 4.556 -0.000 0.000 0.308 250 H C 0.252 175.393 175.328 -0.312 0.000 1.040 250 H CA -0.662 55.289 56.048 -0.162 0.000 1.231 250 H CB 0.967 30.663 29.762 -0.109 0.000 1.396 250 H HN 0.396 nan 8.280 nan 0.000 0.467 251 G N 4.485 113.082 108.800 -0.338 0.000 3.161 251 G HA2 0.201 4.161 3.960 -0.000 0.000 0.328 251 G HA3 0.201 4.161 3.960 -0.000 0.000 0.328 251 G C 1.092 175.449 174.900 -0.904 0.000 1.037 251 G CA -0.384 44.117 45.100 -0.999 0.000 1.416 251 G HN 0.508 nan 8.290 nan 0.000 0.486 252 I N 1.518 121.719 120.570 -0.616 0.000 2.133 252 I HA -0.006 4.164 4.170 -0.000 0.000 0.238 252 I C 1.551 177.582 176.117 -0.143 0.000 1.074 252 I CA 1.001 62.126 61.300 -0.292 0.000 1.342 252 I CB -1.185 36.716 38.000 -0.166 0.000 1.053 252 I HN 0.580 nan 8.210 nan 0.000 0.404 253 F N 1.806 121.756 119.950 -0.000 0.000 3.039 253 F HA -0.208 4.319 4.527 -0.000 0.000 0.287 253 F C 0.953 176.754 175.800 0.001 0.000 0.956 253 F CA -0.170 57.832 58.000 0.003 0.000 0.971 253 F CB -1.745 37.259 39.000 0.007 0.000 0.943 253 F HN 0.251 nan 8.300 nan 0.000 0.766 254 S N 0.049 115.834 115.700 0.142 0.000 2.669 254 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 254 S C 1.062 175.702 174.600 0.067 0.000 1.225 254 S CA -0.129 58.115 58.200 0.075 0.000 0.991 254 S CB 1.784 64.999 63.200 0.025 0.000 0.987 254 S HN 1.482 nan 8.310 nan 0.000 0.552 255 G N 1.635 110.457 108.800 0.038 0.000 2.634 255 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.309 255 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.309 255 G C -1.512 173.406 174.900 0.029 0.000 1.265 255 G CA 0.128 45.244 45.100 0.028 0.000 0.998 255 G HN 0.846 nan 8.290 nan 0.000 0.551 256 P HA 0.323 nan 4.420 nan 0.000 0.255 256 P C 1.513 178.830 177.300 0.029 0.000 1.301 256 P CA 1.380 64.493 63.100 0.022 0.000 0.817 256 P CB -0.129 31.585 31.700 0.025 0.000 1.259 257 A N 1.141 123.992 122.820 0.052 0.000 1.892 257 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 257 A C 2.062 179.627 177.584 -0.031 0.000 1.188 257 A CA 1.519 53.591 52.037 0.059 0.000 0.631 257 A CB -1.160 17.938 19.000 0.163 0.000 0.822 257 A HN 0.080 nan 8.150 nan 0.000 0.447 258 I N 0.175 120.714 120.570 -0.052 0.000 2.286 258 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 258 I C 2.565 178.652 176.117 -0.050 0.000 1.115 258 I CA 1.691 62.936 61.300 -0.092 0.000 1.392 258 I CB -1.572 36.392 38.000 -0.061 0.000 1.065 258 I HN 0.229 nan 8.210 nan 0.000 0.418 259 S N 0.300 115.984 115.700 -0.027 0.000 2.383 259 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 259 S C 2.122 176.717 174.600 -0.008 0.000 1.026 259 S CA 0.968 59.159 58.200 -0.016 0.000 0.981 259 S CB -0.145 63.048 63.200 -0.012 0.000 0.818 259 S HN 0.296 nan 8.310 nan 0.000 0.472 260 R N 0.906 121.408 120.500 0.004 0.000 2.081 260 R HA 0.091 4.431 4.340 -0.000 0.000 0.235 260 R C 2.033 178.355 176.300 0.036 0.000 1.131 260 R CA 1.203 57.315 56.100 0.020 0.000 0.960 260 R CB -0.358 29.973 30.300 0.053 0.000 0.856 260 R HN 0.410 nan 8.270 nan 0.000 0.436 261 I N 0.379 120.969 120.570 0.033 0.000 2.333 261 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 261 I C 1.432 177.586 176.117 0.062 0.000 1.106 261 I CA 0.790 62.142 61.300 0.086 0.000 1.411 261 I CB -0.263 37.698 38.000 -0.065 0.000 1.082 261 I HN 0.180 nan 8.210 nan 0.000 0.420 262 N N 1.273 119.977 118.700 0.007 0.000 2.289 262 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 262 N C 1.212 176.719 175.510 -0.005 0.000 1.016 262 N CA 1.324 54.376 53.050 0.003 0.000 0.872 262 N CB -0.511 37.975 38.487 -0.003 0.000 0.973 262 N HN 0.508 nan 8.380 nan 0.000 0.433 263 N N -0.235 118.456 118.700 -0.016 0.000 2.353 263 N HA 0.149 4.889 4.740 -0.000 0.000 0.185 263 N C 0.237 175.701 175.510 -0.077 0.000 1.098 263 N CA -0.249 52.776 53.050 -0.041 0.000 0.872 263 N CB 0.434 38.895 38.487 -0.043 0.000 0.970 263 N HN 0.108 nan 8.380 nan 0.000 0.467 264 A N 0.604 123.377 122.820 -0.078 0.000 2.304 264 A HA 0.227 4.547 4.320 -0.000 0.000 0.271 264 A C 0.969 178.408 177.584 -0.242 0.000 1.091 264 A CA -0.613 51.293 52.037 -0.218 0.000 0.812 264 A CB 0.204 19.034 19.000 -0.283 0.000 1.056 264 A HN 0.531 nan 8.150 nan 0.000 0.489 265 C N -0.450 118.619 119.300 -0.385 0.000 2.269 265 C HA 0.556 5.016 4.460 -0.000 0.000 0.378 265 C C 0.150 174.968 174.990 -0.287 0.000 1.319 265 C CA -1.062 57.790 59.018 -0.276 0.000 1.721 265 C CB -2.905 24.694 27.740 -0.236 0.000 1.998 265 C HN 0.435 nan 8.230 nan 0.000 0.582 266 F N 1.043 120.943 119.950 -0.082 0.000 2.418 266 F HA 0.281 4.808 4.527 -0.000 0.000 0.341 266 F C 1.743 177.443 175.800 -0.167 0.000 1.120 266 F CA -0.188 57.742 58.000 -0.115 0.000 1.232 266 F CB 0.807 39.758 39.000 -0.083 0.000 1.175 266 F HN 0.197 nan 8.300 nan 0.000 0.569 267 E N 1.730 121.869 120.200 -0.102 0.000 2.230 267 E HA 0.249 4.599 4.350 -0.000 0.000 0.192 267 E C -0.412 176.115 176.600 -0.121 0.000 0.987 267 E CA 0.612 56.865 56.400 -0.244 0.000 0.841 267 E CB 0.366 29.678 29.700 -0.647 0.000 0.783 267 E HN 0.630 nan 8.360 nan 0.000 0.481 268 A N -0.861 121.912 122.820 -0.079 0.000 2.599 268 A HA 0.514 4.834 4.320 -0.000 0.000 0.294 268 A C -1.701 175.853 177.584 -0.050 0.000 1.055 268 A CA -0.711 51.357 52.037 0.052 0.000 0.683 268 A CB 1.527 20.690 19.000 0.272 0.000 1.278 268 A HN -0.041 nan 8.150 nan 0.000 0.412 269 V N 1.710 121.548 119.914 -0.126 0.000 2.350 269 V HA 0.506 4.626 4.120 -0.000 0.000 0.285 269 V C -0.380 175.612 176.094 -0.171 0.000 1.014 269 V CA -0.558 61.596 62.300 -0.244 0.000 0.831 269 V CB 1.288 32.914 31.823 -0.327 0.000 1.000 269 V HN 0.728 nan 8.190 nan 0.000 0.433 270 V N 6.251 126.011 119.914 -0.257 0.000 2.394 270 V HA 0.693 4.813 4.120 -0.000 0.000 0.282 270 V C 0.013 175.958 176.094 -0.248 0.000 1.031 270 V CA -0.447 61.625 62.300 -0.380 0.000 0.881 270 V CB 1.654 32.939 31.823 -0.897 0.000 0.982 270 V HN 0.749 nan 8.190 nan 0.000 0.451 271 V N 1.410 121.228 119.914 -0.160 0.000 3.102 271 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 271 V C 0.085 176.110 176.094 -0.115 0.000 1.135 271 V CA -0.472 61.759 62.300 -0.115 0.000 1.022 271 V CB 1.919 33.728 31.823 -0.023 0.000 1.056 271 V HN 0.866 nan 8.190 nan 0.000 0.436 272 T N -0.137 114.350 114.554 -0.112 0.000 2.824 272 T HA 0.331 4.681 4.350 -0.000 0.000 0.277 272 T C 0.464 175.152 174.700 -0.019 0.000 0.975 272 T CA 0.055 62.115 62.100 -0.067 0.000 0.966 272 T CB 0.711 69.533 68.868 -0.075 0.000 1.054 272 T HN 1.153 nan 8.240 nan 0.000 0.533 273 N N -0.142 118.562 118.700 0.008 0.000 2.597 273 N HA 0.063 4.803 4.740 -0.000 0.000 0.269 273 N C 1.104 176.642 175.510 0.046 0.000 1.204 273 N CA -0.071 52.997 53.050 0.031 0.000 0.947 273 N CB -0.547 37.962 38.487 0.037 0.000 1.258 273 N HN 0.805 nan 8.380 nan 0.000 0.508 274 T N -2.401 112.190 114.554 0.061 0.000 2.951 274 T HA 0.106 4.456 4.350 -0.000 0.000 0.268 274 T C 0.889 175.628 174.700 0.066 0.000 1.073 274 T CA 0.579 62.740 62.100 0.101 0.000 1.134 274 T CB 0.061 69.074 68.868 0.241 0.000 0.884 274 T HN 0.262 nan 8.240 nan 0.000 0.479 275 I N 2.765 123.362 120.570 0.045 0.000 2.474 275 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 275 I C -2.526 173.617 176.117 0.043 0.000 1.005 275 I CA -3.232 58.078 61.300 0.017 0.000 1.113 275 I CB 2.232 40.211 38.000 -0.035 0.000 1.289 275 I HN -0.118 nan 8.210 nan 0.000 0.436 276 P HA 0.066 nan 4.420 nan 0.000 0.271 276 P C -0.573 176.788 177.300 0.101 0.000 1.220 276 P CA -0.047 63.111 63.100 0.097 0.000 0.768 276 P CB 1.374 33.169 31.700 0.158 0.000 0.848 277 Q N 1.499 121.357 119.800 0.097 0.000 2.245 277 Q HA 0.031 4.371 4.340 -0.000 0.000 0.236 277 Q C 1.430 177.492 176.000 0.103 0.000 0.842 277 Q CA 0.675 56.550 55.803 0.120 0.000 0.945 277 Q CB -0.019 28.788 28.738 0.115 0.000 1.122 277 Q HN 0.347 nan 8.270 nan 0.000 0.506 278 E N 0.595 120.842 120.200 0.078 0.000 2.049 278 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 278 E C 1.280 177.913 176.600 0.055 0.000 1.007 278 E CA 1.785 58.217 56.400 0.054 0.000 0.809 278 E CB -0.210 29.511 29.700 0.036 0.000 0.749 278 E HN 0.323 nan 8.360 nan 0.000 0.450 279 D N -0.339 120.106 120.400 0.077 0.000 2.144 279 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 279 D C 1.507 177.898 176.300 0.152 0.000 0.978 279 D CA 0.950 55.010 54.000 0.101 0.000 0.833 279 D CB 0.199 41.069 40.800 0.115 0.000 0.961 279 D HN -0.049 nan 8.370 nan 0.000 0.470 280 K N -0.151 120.334 120.400 0.142 0.000 2.097 280 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 280 K C 2.111 178.764 176.600 0.089 0.000 1.049 280 K CA 0.796 57.165 56.287 0.136 0.000 0.933 280 K CB -0.301 32.298 32.500 0.165 0.000 0.717 280 K HN 0.370 nan 8.250 nan 0.000 0.442 281 M N 0.819 120.457 119.600 0.063 0.000 2.099 281 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 281 M C 2.109 178.405 176.300 -0.007 0.000 1.067 281 M CA 1.462 56.777 55.300 0.026 0.000 1.124 281 M CB -0.277 32.340 32.600 0.030 0.000 1.353 281 M HN 0.022 nan 8.290 nan 0.000 0.410 282 K N -0.291 120.082 120.400 -0.045 0.000 2.097 282 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 282 K C 1.498 177.963 176.600 -0.224 0.000 1.052 282 K CA 1.478 57.666 56.287 -0.166 0.000 0.932 282 K CB -0.379 31.953 32.500 -0.279 0.000 0.716 282 K HN 0.491 nan 8.250 nan 0.000 0.455 283 H N -2.267 116.802 119.070 -0.003 0.000 2.526 283 H HA 0.149 4.705 4.556 -0.000 0.000 0.274 283 H C -0.285 175.028 175.328 -0.025 0.000 0.999 283 H CA 0.194 56.235 56.048 -0.010 0.000 1.157 283 H CB 0.155 29.912 29.762 -0.008 0.000 1.407 283 H HN 0.085 nan 8.280 nan 0.000 0.568 284 C N 1.865 121.192 119.300 0.045 0.000 3.102 284 C HA 0.134 4.594 4.460 -0.000 0.000 0.363 284 C C 1.507 176.490 174.990 -0.012 0.000 1.048 284 C CA -0.441 58.577 59.018 0.000 0.000 1.330 284 C CB -0.466 27.244 27.740 -0.051 0.000 1.771 284 C HN 0.483 nan 8.230 nan 0.000 0.526 285 S N 2.716 118.415 115.700 -0.002 0.000 2.481 285 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 285 S C 1.492 176.100 174.600 0.013 0.000 0.996 285 S CA 0.538 58.742 58.200 0.006 0.000 0.942 285 S CB -0.122 63.084 63.200 0.011 0.000 0.768 285 S HN 0.849 nan 8.310 nan 0.000 0.520 286 K N 0.783 121.183 120.400 0.000 0.000 2.439 286 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 286 K C 0.211 176.801 176.600 -0.018 0.000 1.041 286 K CA 0.397 56.685 56.287 0.003 0.000 0.970 286 K CB -0.223 32.279 32.500 0.004 0.000 0.773 286 K HN 0.478 nan 8.250 nan 0.000 0.479 287 I N 2.073 122.623 120.570 -0.033 0.000 2.371 287 I HA 0.032 4.202 4.170 -0.000 0.000 0.290 287 I C -0.061 176.066 176.117 0.018 0.000 1.028 287 I CA -0.097 61.184 61.300 -0.032 0.000 1.345 287 I CB 0.974 38.945 38.000 -0.049 0.000 1.407 287 I HN 0.005 nan 8.210 nan 0.000 0.501 288 Q N 4.890 124.696 119.800 0.010 0.000 2.375 288 Q HA 0.624 4.964 4.340 -0.000 0.000 0.271 288 Q C -1.358 174.633 176.000 -0.014 0.000 1.074 288 Q CA -0.840 54.986 55.803 0.040 0.000 0.808 288 Q CB 3.428 32.242 28.738 0.127 0.000 1.327 288 Q HN 0.384 nan 8.270 nan 0.000 0.441 289 V N 3.326 123.254 119.914 0.024 0.000 2.448 289 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 289 V C -0.360 175.743 176.094 0.015 0.000 1.025 289 V CA -0.605 61.698 62.300 0.006 0.000 0.859 289 V CB 1.459 33.303 31.823 0.035 0.000 0.988 289 V HN 0.656 nan 8.190 nan 0.000 0.431 290 I N 3.726 124.277 120.570 -0.032 0.000 2.371 290 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 290 I C 0.158 176.285 176.117 0.018 0.000 1.028 290 I CA -0.156 61.151 61.300 0.012 0.000 1.345 290 I CB 0.971 38.955 38.000 -0.028 0.000 1.407 290 I HN 0.577 nan 8.210 nan 0.000 0.501 291 D N 6.788 127.212 120.400 0.040 0.000 2.317 291 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 291 D C 0.384 176.703 176.300 0.031 0.000 1.174 291 D CA -0.255 53.766 54.000 0.034 0.000 0.866 291 D CB 0.944 41.768 40.800 0.039 0.000 1.127 291 D HN 0.427 nan 8.370 nan 0.000 0.467 292 I N 0.941 121.527 120.570 0.027 0.000 4.025 292 I HA 0.171 4.341 4.170 -0.000 0.000 0.336 292 I C 1.640 177.779 176.117 0.036 0.000 1.390 292 I CA -0.226 61.092 61.300 0.030 0.000 1.099 292 I CB -0.432 37.581 38.000 0.022 0.000 1.049 292 I HN 0.256 nan 8.210 nan 0.000 0.394 293 S N 2.506 118.225 115.700 0.033 0.000 2.387 293 S HA -0.297 4.173 4.470 -0.000 0.000 0.230 293 S C 1.863 176.478 174.600 0.024 0.000 1.035 293 S CA 1.861 60.077 58.200 0.028 0.000 1.014 293 S CB -0.858 62.355 63.200 0.022 0.000 0.836 293 S HN 0.636 nan 8.310 nan 0.000 0.466 294 M N 1.399 121.016 119.600 0.028 0.000 2.229 294 M HA 0.233 4.713 4.480 -0.000 0.000 0.264 294 M C 1.983 178.309 176.300 0.042 0.000 1.063 294 M CA 1.351 56.669 55.300 0.030 0.000 1.114 294 M CB -1.076 31.547 32.600 0.038 0.000 1.387 294 M HN 0.217 nan 8.290 nan 0.000 0.420 295 I N 0.089 120.691 120.570 0.054 0.000 2.286 295 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 295 I C 2.373 178.529 176.117 0.065 0.000 1.104 295 I CA 1.099 62.442 61.300 0.072 0.000 1.397 295 I CB -0.538 37.509 38.000 0.078 0.000 1.072 295 I HN 0.291 nan 8.210 nan 0.000 0.417 296 L N 0.742 121.995 121.223 0.050 0.000 2.017 296 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 296 L C 2.920 179.790 176.870 -0.000 0.000 1.073 296 L CA 1.400 56.265 54.840 0.041 0.000 0.745 296 L CB -0.734 41.351 42.059 0.043 0.000 0.894 296 L HN 0.237 nan 8.230 nan 0.000 0.432 297 A N -0.125 122.687 122.820 -0.013 0.000 1.902 297 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 297 A C 2.179 179.727 177.584 -0.060 0.000 1.181 297 A CA 2.011 54.016 52.037 -0.053 0.000 0.623 297 A CB -0.458 18.518 19.000 -0.040 0.000 0.818 297 A HN 0.398 nan 8.150 nan 0.000 0.443 298 E N 0.004 120.194 120.200 -0.018 0.000 2.106 298 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 298 E C 2.001 178.592 176.600 -0.016 0.000 0.984 298 E CA 1.345 57.737 56.400 -0.012 0.000 0.806 298 E CB -0.389 29.332 29.700 0.034 0.000 0.750 298 E HN 0.477 nan 8.360 nan 0.000 0.458 299 A N 0.276 123.103 122.820 0.011 0.000 1.930 299 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 299 A C 2.244 179.811 177.584 -0.029 0.000 1.175 299 A CA 1.333 53.385 52.037 0.026 0.000 0.627 299 A CB -0.611 18.441 19.000 0.087 0.000 0.815 299 A HN 0.334 nan 8.150 nan 0.000 0.443 300 I N -1.125 119.375 120.570 -0.118 0.000 2.179 300 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 300 I C 2.693 178.649 176.117 -0.269 0.000 1.088 300 I CA 1.546 62.639 61.300 -0.344 0.000 1.357 300 I CB -0.275 37.381 38.000 -0.575 0.000 1.051 300 I HN 0.314 nan 8.210 nan 0.000 0.409 301 R N 0.665 121.066 120.500 -0.165 0.000 2.091 301 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 301 R C 2.522 178.808 176.300 -0.024 0.000 1.136 301 R CA 1.335 57.387 56.100 -0.081 0.000 0.959 301 R CB -0.010 30.245 30.300 -0.074 0.000 0.856 301 R HN 0.241 nan 8.270 nan 0.000 0.437 302 R N -0.583 119.890 120.500 -0.045 0.000 2.066 302 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 302 R C 2.257 178.544 176.300 -0.022 0.000 1.131 302 R CA 1.714 57.787 56.100 -0.046 0.000 0.955 302 R CB -1.074 29.191 30.300 -0.059 0.000 0.851 302 R HN 0.246 nan 8.270 nan 0.000 0.432 303 T N 0.689 115.240 114.554 -0.004 0.000 2.624 303 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 303 T C 1.761 176.496 174.700 0.058 0.000 1.041 303 T CA 2.203 64.305 62.100 0.004 0.000 1.159 303 T CB -0.501 68.376 68.868 0.014 0.000 0.863 303 T HN 0.443 nan 8.240 nan 0.000 0.434 304 H N 1.639 120.721 119.070 0.021 0.000 2.319 304 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 304 H C 2.018 177.349 175.328 0.005 0.000 1.092 304 H CA 1.696 57.777 56.048 0.055 0.000 1.302 304 H CB -0.243 29.541 29.762 0.036 0.000 1.373 304 H HN 0.172 nan 8.280 nan 0.000 0.497 305 N N -0.237 118.415 118.700 -0.082 0.000 2.463 305 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 305 N C 0.837 176.277 175.510 -0.117 0.000 1.078 305 N CA 0.993 53.960 53.050 -0.138 0.000 0.902 305 N CB 0.216 38.665 38.487 -0.064 0.000 0.970 305 N HN 0.608 nan 8.380 nan 0.000 0.451 306 G N 1.035 109.782 108.800 -0.089 0.000 2.198 306 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 306 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 306 G C -0.239 174.623 174.900 -0.063 0.000 1.042 306 G CA 0.070 45.129 45.100 -0.068 0.000 0.791 306 G HN 0.385 nan 8.290 nan 0.000 0.502 307 E N -0.077 120.082 120.200 -0.069 0.000 2.222 307 E HA 0.572 4.922 4.350 -0.000 0.000 0.272 307 E C 0.647 177.195 176.600 -0.087 0.000 0.982 307 E CA -0.214 56.135 56.400 -0.085 0.000 0.842 307 E CB 1.201 30.836 29.700 -0.108 0.000 1.144 307 E HN 0.270 nan 8.360 nan 0.000 0.397 308 S N 1.083 116.722 115.700 -0.101 0.000 2.626 308 S HA -0.038 4.432 4.470 -0.000 0.000 0.303 308 S C 0.603 175.133 174.600 -0.117 0.000 1.256 308 S CA -0.276 57.862 58.200 -0.103 0.000 1.069 308 S CB 0.219 63.361 63.200 -0.096 0.000 0.807 308 S HN 0.379 nan 8.310 nan 0.000 0.500 309 V N 4.900 124.737 119.914 -0.129 0.000 3.661 309 V HA 0.066 4.186 4.120 -0.000 0.000 0.271 309 V C 2.183 178.057 176.094 -0.367 0.000 1.315 309 V CA 0.588 62.801 62.300 -0.145 0.000 1.072 309 V CB -0.170 31.607 31.823 -0.076 0.000 0.830 309 V HN 0.835 nan 8.190 nan 0.000 0.443 310 S N 0.106 115.529 115.700 -0.462 0.000 2.419 310 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 310 S C 1.784 176.144 174.600 -0.400 0.000 1.016 310 S CA 1.727 59.466 58.200 -0.768 0.000 0.974 310 S CB -0.418 62.561 63.200 -0.368 0.000 0.786 310 S HN 0.803 nan 8.310 nan 0.000 0.492 311 Y N 1.425 121.564 120.300 -0.269 0.000 2.333 311 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 311 Y C 1.420 177.309 175.900 -0.019 0.000 1.144 311 Y CA 0.999 59.032 58.100 -0.113 0.000 1.228 311 Y CB -0.144 38.235 38.460 -0.134 0.000 0.985 311 Y HN 0.123 nan 8.280 nan 0.000 0.542 312 L N -0.236 121.079 121.223 0.153 0.000 2.610 312 L HA -0.083 4.257 4.340 -0.000 0.000 0.232 312 L C 1.051 178.123 176.870 0.337 0.000 1.149 312 L CA 0.689 55.655 54.840 0.209 0.000 0.872 312 L CB -0.614 41.579 42.059 0.225 0.000 0.992 312 L HN 0.242 nan 8.230 nan 0.000 0.447 313 F N -1.412 118.550 119.950 0.021 0.000 2.789 313 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 313 F C 1.519 177.298 175.800 -0.035 0.000 1.132 313 F CA 0.016 58.013 58.000 -0.004 0.000 1.404 313 F CB -0.579 38.423 39.000 0.004 0.000 1.114 313 F HN 0.162 nan 8.300 nan 0.000 0.584 314 S N -2.286 113.483 115.700 0.115 0.000 3.078 314 S HA 0.193 4.663 4.470 -0.000 0.000 0.248 314 S C -0.362 174.177 174.600 -0.101 0.000 0.857 314 S CA -0.316 57.884 58.200 -0.001 0.000 1.139 314 S CB -0.212 62.986 63.200 -0.003 0.000 1.186 314 S HN 0.239 nan 8.310 nan 0.000 0.567 315 H N 0.722 119.673 119.070 -0.198 0.000 2.806 315 H HA 0.530 5.086 4.556 -0.000 0.000 0.367 315 H C -1.548 173.695 175.328 -0.143 0.000 1.136 315 H CA -0.340 55.530 56.048 -0.297 0.000 1.178 315 H CB 2.407 31.688 29.762 -0.801 0.000 1.718 315 H HN 0.138 nan 8.280 nan 0.000 0.540 316 V N 6.783 126.710 119.914 0.022 0.000 2.277 316 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 316 V C -1.500 174.684 176.094 0.151 0.000 1.036 316 V CA -1.155 61.185 62.300 0.067 0.000 0.821 316 V CB 0.315 32.142 31.823 0.007 0.000 1.052 316 V HN 0.618 nan 8.190 nan 0.000 0.462 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.213 63.100 0.188 0.000 0.800 317 P CB 0.000 31.803 31.700 0.172 0.000 0.726