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 1xu8_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMDALQLANS AFAVDLFKQL CEKEPLGNVL FSPICLSTSL SLAQVGAKGD DATA SEQUENCE TANEIGQVLH FENVKDVPFG FQTVTSDVNK LSSFYSLKLI KRLYVDKSLN DATA SEQUENCE LSTEFISSTK RPYAKELETV DFKDKLEETK GQINNSIKDL TDGHFENILA DATA SEQUENCE DNSVNDQTKI LVVNAAYFVG KWMKKFPESE TKECPFRLNK TDTKPVQMMN DATA SEQUENCE MEATFCMGNI DSINCKIIEL PFQNKHLSMF ILLPKDVEDE STGLEKIEKQ DATA SEQUENCE LNSESLSQWT NPSTMANAKV KLSIPKFKVE KMIDPKACLE NLGLKHIFSE DATA SEQUENCE DTSDFSGMSE TKGVALSNVI HKVCLEITED GGDXXXVPGA RILQHKDELN DATA SEQUENCE ADHPFIYIIR HNKTRNIIFF GKFCSP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.002 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.201 63.200 0.002 0.000 0.593 1 M N 1.727 121.328 119.600 0.001 0.000 2.419 1 M HA 0.258 4.738 4.480 -0.001 0.000 0.264 1 M C 0.639 176.941 176.300 0.004 0.000 1.082 1 M CA 1.079 56.379 55.300 0.001 0.000 1.119 1 M CB -1.519 31.077 32.600 -0.008 0.000 1.398 1 M HN 0.295 nan 8.290 nan 0.000 0.453 2 D N 0.735 121.140 120.400 0.010 0.000 2.325 2 D HA 0.174 4.814 4.640 -0.001 0.000 0.234 2 D C 0.615 176.902 176.300 -0.022 0.000 1.122 2 D CA 0.011 54.006 54.000 -0.008 0.000 0.850 2 D CB 0.242 41.049 40.800 0.011 0.000 0.921 2 D HN 0.200 nan 8.370 nan 0.000 0.513 3 A N 0.876 123.689 122.820 -0.013 0.000 3.105 3 A HA 0.127 4.447 4.320 -0.001 0.000 0.272 3 A C 1.360 178.944 177.584 0.001 0.000 1.466 3 A CA -0.245 51.788 52.037 -0.008 0.000 1.101 3 A CB -0.574 18.426 19.000 0.000 0.000 1.065 3 A HN 0.380 nan 8.150 nan 0.000 0.643 4 L N -0.934 120.270 121.223 -0.032 0.000 2.492 4 L HA -0.060 4.279 4.340 -0.001 0.000 0.223 4 L C 2.049 178.911 176.870 -0.013 0.000 1.132 4 L CA 1.292 56.112 54.840 -0.034 0.000 0.850 4 L CB -0.338 41.606 42.059 -0.192 0.000 0.966 4 L HN 0.706 nan 8.230 nan 0.000 0.454 5 Q N 0.850 120.633 119.800 -0.027 0.000 2.002 5 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 5 Q C 2.223 178.241 176.000 0.030 0.000 0.988 5 Q CA 2.133 57.934 55.803 -0.003 0.000 0.843 5 Q CB -0.341 28.390 28.738 -0.012 0.000 0.908 5 Q HN 0.627 nan 8.270 nan 0.000 0.420 6 L N 0.340 121.575 121.223 0.020 0.000 2.013 6 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 6 L C 2.682 179.574 176.870 0.038 0.000 1.073 6 L CA 1.329 56.176 54.840 0.012 0.000 0.753 6 L CB -0.873 41.188 42.059 0.003 0.000 0.890 6 L HN 0.273 nan 8.230 nan 0.000 0.432 7 A N 0.436 123.320 122.820 0.107 0.000 1.873 7 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 7 A C 2.008 179.733 177.584 0.235 0.000 1.193 7 A CA 2.237 54.397 52.037 0.205 0.000 0.629 7 A CB -0.714 18.502 19.000 0.361 0.000 0.826 7 A HN 0.460 nan 8.150 nan 0.000 0.447 8 N N 0.192 119.039 118.700 0.244 0.000 2.205 8 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 8 N C 1.850 177.529 175.510 0.281 0.000 1.015 8 N CA 1.613 54.847 53.050 0.307 0.000 0.862 8 N CB -0.369 38.259 38.487 0.236 0.000 0.986 8 N HN 0.506 nan 8.380 nan 0.000 0.429 9 S N 0.346 116.138 115.700 0.154 0.000 2.425 9 S HA 0.155 4.625 4.470 -0.001 0.000 0.225 9 S C 2.087 176.744 174.600 0.095 0.000 1.024 9 S CA 0.529 58.795 58.200 0.110 0.000 0.951 9 S CB -0.075 63.131 63.200 0.010 0.000 0.796 9 S HN 0.443 nan 8.310 nan 0.000 0.498 10 A N 1.789 124.608 122.820 -0.002 0.000 1.865 10 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 10 A C 1.890 179.480 177.584 0.011 0.000 1.191 10 A CA 1.723 53.655 52.037 -0.176 0.000 0.623 10 A CB -1.070 17.533 19.000 -0.662 0.000 0.826 10 A HN 0.496 nan 8.150 nan 0.000 0.444 11 F N 1.082 121.083 119.950 0.085 0.000 2.161 11 F HA -0.082 4.445 4.527 -0.001 0.000 0.300 11 F C 2.425 178.367 175.800 0.237 0.000 1.089 11 F CA 1.125 59.274 58.000 0.247 0.000 1.282 11 F CB -0.456 38.691 39.000 0.244 0.000 1.010 11 F HN 0.254 nan 8.300 nan 0.000 0.485 12 A N 0.064 122.980 122.820 0.161 0.000 1.877 12 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 12 A C 2.341 180.058 177.584 0.223 0.000 1.186 12 A CA 2.058 54.236 52.037 0.236 0.000 0.620 12 A CB -1.418 17.853 19.000 0.452 0.000 0.822 12 A HN 0.269 nan 8.150 nan 0.000 0.443 13 V N 0.765 120.843 119.914 0.273 0.000 2.255 13 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 13 V C 2.263 178.402 176.094 0.076 0.000 1.051 13 V CA 2.429 64.868 62.300 0.232 0.000 1.018 13 V CB -1.005 30.933 31.823 0.190 0.000 0.641 13 V HN 0.520 nan 8.190 nan 0.000 0.445 14 D N -0.100 120.307 120.400 0.011 0.000 2.160 14 D HA -0.217 4.422 4.640 -0.001 0.000 0.189 14 D C 1.894 178.085 176.300 -0.182 0.000 1.003 14 D CA 1.643 55.617 54.000 -0.044 0.000 0.846 14 D CB -0.523 40.290 40.800 0.022 0.000 0.949 14 D HN 0.337 nan 8.370 nan 0.000 0.446 15 L N -0.268 120.731 121.223 -0.373 0.000 2.201 15 L HA -0.021 4.319 4.340 -0.001 0.000 0.212 15 L C 1.977 178.504 176.870 -0.572 0.000 1.105 15 L CA 1.094 55.624 54.840 -0.517 0.000 0.775 15 L CB -0.577 41.020 42.059 -0.771 0.000 0.913 15 L HN -0.020 nan 8.230 nan 0.000 0.440 16 F N 0.267 119.864 119.950 -0.588 0.000 2.134 16 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 16 F C 2.240 177.798 175.800 -0.403 0.000 1.097 16 F CA 1.617 59.237 58.000 -0.633 0.000 1.264 16 F CB -0.226 38.240 39.000 -0.890 0.000 1.001 16 F HN -0.013 nan 8.300 nan 0.000 0.479 17 K N 0.016 120.242 120.400 -0.289 0.000 2.057 17 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 17 K C 2.031 178.435 176.600 -0.326 0.000 1.049 17 K CA 1.229 57.353 56.287 -0.272 0.000 0.931 17 K CB -0.586 31.864 32.500 -0.084 0.000 0.714 17 K HN 0.403 nan 8.250 nan 0.000 0.440 18 Q N 0.855 120.468 119.800 -0.312 0.000 2.020 18 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 18 Q C 2.416 178.213 176.000 -0.338 0.000 0.982 18 Q CA 1.115 56.750 55.803 -0.280 0.000 0.838 18 Q CB -0.399 28.186 28.738 -0.255 0.000 0.899 18 Q HN 0.349 nan 8.270 nan 0.000 0.423 19 L N -0.281 120.664 121.223 -0.464 0.000 2.083 19 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 19 L C 2.753 179.361 176.870 -0.436 0.000 1.083 19 L CA 0.782 55.347 54.840 -0.457 0.000 0.752 19 L CB -0.612 41.101 42.059 -0.577 0.000 0.899 19 L HN 0.320 nan 8.230 nan 0.000 0.433 20 C N 0.318 119.262 119.300 -0.593 0.000 2.413 20 C HA -0.144 4.315 4.460 -0.001 0.000 0.276 20 C C 2.815 177.630 174.990 -0.292 0.000 1.248 20 C CA 0.859 59.573 59.018 -0.506 0.000 1.742 20 C CB -0.641 26.714 27.740 -0.642 0.000 2.017 20 C HN 0.491 nan 8.230 nan 0.000 0.481 21 E N 0.682 120.729 120.200 -0.255 0.000 2.077 21 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 21 E C 2.200 178.708 176.600 -0.153 0.000 0.989 21 E CA 1.115 57.412 56.400 -0.171 0.000 0.800 21 E CB -0.434 29.177 29.700 -0.148 0.000 0.746 21 E HN 0.632 nan 8.360 nan 0.000 0.452 22 K N 0.600 120.895 120.400 -0.175 0.000 2.228 22 K HA -0.017 4.302 4.320 -0.001 0.000 0.202 22 K C 0.439 176.962 176.600 -0.127 0.000 1.051 22 K CA 0.611 56.812 56.287 -0.144 0.000 0.960 22 K CB 0.316 32.724 32.500 -0.152 0.000 0.743 22 K HN 0.060 nan 8.250 nan 0.000 0.458 23 E N 0.680 120.791 120.200 -0.147 0.000 3.303 23 E HA 0.143 4.492 4.350 -0.001 0.000 0.215 23 E C -2.063 174.464 176.600 -0.121 0.000 1.181 23 E CA -1.677 54.652 56.400 -0.119 0.000 0.998 23 E CB 1.184 30.818 29.700 -0.111 0.000 1.312 23 E HN 0.001 nan 8.360 nan 0.000 0.412 24 P HA -0.085 nan 4.420 nan 0.000 0.218 24 P C 1.080 178.339 177.300 -0.069 0.000 1.149 24 P CA 0.807 63.853 63.100 -0.091 0.000 0.817 24 P CB 0.570 32.228 31.700 -0.070 0.000 0.785 25 L N -1.999 119.186 121.223 -0.064 0.000 2.693 25 L HA 0.299 4.638 4.340 -0.001 0.000 0.235 25 L C 1.401 178.224 176.870 -0.078 0.000 1.127 25 L CA -0.194 54.611 54.840 -0.057 0.000 0.914 25 L CB -0.269 41.763 42.059 -0.045 0.000 1.193 25 L HN -0.065 nan 8.230 nan 0.000 0.502 26 G N -0.180 108.570 108.800 -0.083 0.000 2.537 26 G HA2 0.123 4.083 3.960 -0.001 0.000 0.273 26 G HA3 0.123 4.083 3.960 -0.001 0.000 0.273 26 G C -0.108 174.737 174.900 -0.092 0.000 1.189 26 G CA -0.451 44.597 45.100 -0.086 0.000 0.881 26 G HN 0.071 nan 8.290 nan 0.000 0.535 27 N N 0.664 119.306 118.700 -0.096 0.000 2.605 27 N HA 0.130 4.869 4.740 -0.001 0.000 0.258 27 N C 0.206 175.745 175.510 0.049 0.000 1.156 27 N CA -0.125 52.886 53.050 -0.066 0.000 1.008 27 N CB 1.106 39.532 38.487 -0.102 0.000 1.354 27 N HN 0.150 nan 8.380 nan 0.000 0.509 28 V N 2.693 122.644 119.914 0.062 0.000 2.529 28 V HA 0.085 4.204 4.120 -0.001 0.000 0.292 28 V C 0.322 176.576 176.094 0.267 0.000 1.028 28 V CA -0.139 62.231 62.300 0.117 0.000 1.074 28 V CB 0.504 32.341 31.823 0.023 0.000 0.958 28 V HN 0.365 nan 8.190 nan 0.000 0.481 29 L N 7.962 129.381 121.223 0.325 0.000 2.505 29 L HA 0.807 5.146 4.340 -0.001 0.000 0.266 29 L C -0.907 176.297 176.870 0.557 0.000 0.954 29 L CA -0.312 54.795 54.840 0.445 0.000 0.852 29 L CB 1.774 44.090 42.059 0.428 0.000 1.282 29 L HN 0.618 nan 8.230 nan 0.000 0.403 30 F N 1.409 121.569 119.950 0.351 0.000 2.686 30 F HA 0.727 5.254 4.527 -0.001 0.000 0.311 30 F C -1.073 175.034 175.800 0.512 0.000 1.128 30 F CA -0.884 57.357 58.000 0.401 0.000 0.946 30 F CB 1.733 40.808 39.000 0.125 0.000 1.336 30 F HN 0.340 nan 8.300 nan 0.000 0.457 31 S N 2.888 118.915 115.700 0.545 0.000 2.505 31 S HA 0.383 4.853 4.470 -0.001 0.000 0.280 31 S C -1.740 172.960 174.600 0.166 0.000 1.197 31 S CA -1.757 56.533 58.200 0.151 0.000 1.138 31 S CB 0.534 63.792 63.200 0.097 0.000 1.010 31 S HN 0.548 nan 8.310 nan 0.000 0.480 32 P HA -0.094 nan 4.420 nan 0.000 0.218 32 P C 1.496 178.994 177.300 0.329 0.000 1.149 32 P CA 0.513 63.739 63.100 0.210 0.000 0.817 32 P CB 0.117 31.894 31.700 0.128 0.000 0.785 33 I N 0.001 120.676 120.570 0.175 0.000 2.286 33 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 33 I C 2.212 178.455 176.117 0.211 0.000 1.115 33 I CA 1.371 62.794 61.300 0.204 0.000 1.392 33 I CB -0.882 37.163 38.000 0.075 0.000 1.065 33 I HN -0.043 nan 8.210 nan 0.000 0.418 34 C N -0.373 119.027 119.300 0.167 0.000 2.429 34 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 34 C C 2.642 177.752 174.990 0.199 0.000 1.262 34 C CA 0.654 59.758 59.018 0.144 0.000 1.733 34 C CB -1.246 26.551 27.740 0.095 0.000 2.010 34 C HN 0.542 nan 8.230 nan 0.000 0.483 35 L N 0.973 122.405 121.223 0.349 0.000 2.027 35 L HA -0.077 4.263 4.340 -0.001 0.000 0.206 35 L C 2.655 179.623 176.870 0.164 0.000 1.074 35 L CA 1.856 56.892 54.840 0.327 0.000 0.745 35 L CB -0.790 41.551 42.059 0.471 0.000 0.898 35 L HN 0.229 nan 8.230 nan 0.000 0.433 36 S N -1.215 114.609 115.700 0.206 0.000 2.365 36 S HA -0.224 4.246 4.470 -0.001 0.000 0.225 36 S C 1.833 176.374 174.600 -0.098 0.000 1.039 36 S CA 1.876 60.124 58.200 0.081 0.000 1.033 36 S CB -0.593 62.845 63.200 0.396 0.000 0.887 36 S HN 0.565 nan 8.310 nan 0.000 0.447 37 T N 1.951 116.390 114.554 -0.192 0.000 2.674 37 T HA -0.073 4.276 4.350 -0.001 0.000 0.265 37 T C 2.194 176.679 174.700 -0.358 0.000 1.039 37 T CA 1.576 63.329 62.100 -0.579 0.000 1.150 37 T CB -0.479 68.260 68.868 -0.215 0.000 0.864 37 T HN 0.335 nan 8.240 nan 0.000 0.427 38 S N 1.153 116.756 115.700 -0.161 0.000 2.356 38 S HA -0.025 4.444 4.470 -0.001 0.000 0.223 38 S C 1.950 176.460 174.600 -0.149 0.000 1.032 38 S CA 0.729 58.848 58.200 -0.135 0.000 1.005 38 S CB -0.416 62.767 63.200 -0.027 0.000 0.867 38 S HN 0.143 nan 8.310 nan 0.000 0.449 39 L N 2.063 123.221 121.223 -0.108 0.000 2.093 39 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 39 L C 2.695 179.523 176.870 -0.071 0.000 1.085 39 L CA 1.754 56.539 54.840 -0.093 0.000 0.755 39 L CB -1.556 40.426 42.059 -0.128 0.000 0.904 39 L HN 0.472 nan 8.230 nan 0.000 0.435 40 S N -0.850 114.804 115.700 -0.075 0.000 2.402 40 S HA -0.180 4.290 4.470 -0.001 0.000 0.229 40 S C 2.023 176.518 174.600 -0.174 0.000 1.021 40 S CA 1.098 59.322 58.200 0.040 0.000 0.974 40 S CB -0.751 62.462 63.200 0.022 0.000 0.800 40 S HN 0.307 nan 8.310 nan 0.000 0.484 41 L N 2.244 123.174 121.223 -0.488 0.000 2.056 41 L HA 0.233 4.573 4.340 -0.001 0.000 0.207 41 L C 2.674 179.451 176.870 -0.155 0.000 1.078 41 L CA 1.782 56.212 54.840 -0.683 0.000 0.749 41 L CB -1.372 40.138 42.059 -0.915 0.000 0.901 41 L HN 0.332 nan 8.230 nan 0.000 0.433 42 A N -0.907 121.864 122.820 -0.082 0.000 1.940 42 A HA -0.315 4.005 4.320 -0.001 0.000 0.219 42 A C 2.348 180.005 177.584 0.122 0.000 1.176 42 A CA 1.963 54.034 52.037 0.056 0.000 0.631 42 A CB -0.810 18.218 19.000 0.048 0.000 0.814 42 A HN 0.695 nan 8.150 nan 0.000 0.446 43 Q N -0.277 119.560 119.800 0.061 0.000 2.096 43 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 43 Q C 1.934 177.990 176.000 0.093 0.000 0.982 43 Q CA 1.996 57.840 55.803 0.067 0.000 0.850 43 Q CB -0.243 28.563 28.738 0.112 0.000 0.901 43 Q HN 0.467 nan 8.270 nan 0.000 0.422 44 V N -0.042 119.960 119.914 0.146 0.000 2.490 44 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 44 V C 2.127 178.383 176.094 0.270 0.000 1.061 44 V CA 1.786 64.223 62.300 0.228 0.000 1.064 44 V CB -0.800 31.186 31.823 0.271 0.000 0.670 44 V HN 0.563 nan 8.190 nan 0.000 0.461 45 G N -0.761 108.152 108.800 0.189 0.000 2.712 45 G HA2 0.288 4.248 3.960 -0.001 0.000 0.212 45 G HA3 0.288 4.248 3.960 -0.001 0.000 0.212 45 G C 0.631 175.543 174.900 0.019 0.000 1.142 45 G CA 0.618 45.639 45.100 -0.132 0.000 0.789 45 G HN 0.625 nan 8.290 nan 0.000 0.535 46 A N -0.215 122.597 122.820 -0.013 0.000 2.264 46 A HA 0.771 5.091 4.320 -0.001 0.000 0.304 46 A C 0.095 177.582 177.584 -0.162 0.000 1.100 46 A CA -0.341 51.545 52.037 -0.252 0.000 0.839 46 A CB 1.132 19.886 19.000 -0.411 0.000 1.121 46 A HN 0.085 nan 8.150 nan 0.000 0.496 47 K N -0.562 119.709 120.400 -0.215 0.000 2.433 47 K HA 0.640 4.960 4.320 -0.001 0.000 0.252 47 K C 0.744 177.249 176.600 -0.159 0.000 1.015 47 K CA 0.168 56.373 56.287 -0.138 0.000 0.860 47 K CB 1.455 33.890 32.500 -0.109 0.000 1.359 47 K HN 1.535 nan 8.250 nan 0.000 0.452 48 G N 1.729 110.463 108.800 -0.111 0.000 2.627 48 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.312 48 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.312 48 G C 0.562 175.393 174.900 -0.115 0.000 1.299 48 G CA 0.962 45.996 45.100 -0.111 0.000 0.989 48 G HN 0.639 nan 8.290 nan 0.000 0.547 49 D N -0.136 120.179 120.400 -0.142 0.000 2.144 49 D HA -0.019 4.621 4.640 -0.001 0.000 0.199 49 D C 2.725 178.990 176.300 -0.058 0.000 0.984 49 D CA 1.941 55.888 54.000 -0.089 0.000 0.834 49 D CB -0.801 39.928 40.800 -0.119 0.000 0.955 49 D HN 0.454 nan 8.370 nan 0.000 0.465 50 T N 0.733 115.177 114.554 -0.183 0.000 2.652 50 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 50 T C 2.037 176.632 174.700 -0.175 0.000 1.039 50 T CA 1.833 63.814 62.100 -0.197 0.000 1.153 50 T CB -0.383 68.225 68.868 -0.435 0.000 0.863 50 T HN 0.222 nan 8.240 nan 0.000 0.428 51 A N 1.765 124.481 122.820 -0.175 0.000 1.933 51 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 51 A C 2.277 179.832 177.584 -0.048 0.000 1.175 51 A CA 1.612 53.587 52.037 -0.103 0.000 0.628 51 A CB -0.768 18.184 19.000 -0.080 0.000 0.814 51 A HN 0.557 nan 8.150 nan 0.000 0.444 52 N N -0.453 118.220 118.700 -0.044 0.000 2.142 52 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 52 N C 1.711 177.203 175.510 -0.031 0.000 1.023 52 N CA 1.434 54.471 53.050 -0.021 0.000 0.852 52 N CB -0.138 38.340 38.487 -0.015 0.000 0.998 52 N HN 0.630 nan 8.380 nan 0.000 0.424 53 E N 0.666 120.848 120.200 -0.030 0.000 2.058 53 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 53 E C 2.166 178.713 176.600 -0.089 0.000 0.997 53 E CA 1.205 57.579 56.400 -0.045 0.000 0.801 53 E CB -0.092 29.597 29.700 -0.020 0.000 0.746 53 E HN 0.462 nan 8.360 nan 0.000 0.450 54 I N 0.694 121.206 120.570 -0.097 0.000 2.208 54 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 54 I C 2.589 178.592 176.117 -0.191 0.000 1.097 54 I CA 1.221 62.438 61.300 -0.137 0.000 1.363 54 I CB -0.745 37.200 38.000 -0.092 0.000 1.051 54 I HN 0.171 nan 8.210 nan 0.000 0.413 55 G N 0.195 108.944 108.800 -0.085 0.000 2.421 55 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 55 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 55 G C 1.615 176.423 174.900 -0.154 0.000 1.171 55 G CA 0.505 45.581 45.100 -0.040 0.000 0.775 55 G HN 0.412 nan 8.290 nan 0.000 0.543 56 Q N -0.481 119.233 119.800 -0.142 0.000 2.123 56 Q HA 0.037 4.376 4.340 -0.001 0.000 0.199 56 Q C 2.837 178.640 176.000 -0.328 0.000 0.966 56 Q CA 0.915 56.609 55.803 -0.182 0.000 0.845 56 Q CB -0.058 28.612 28.738 -0.114 0.000 0.907 56 Q HN 0.368 nan 8.270 nan 0.000 0.439 57 V N 0.867 120.619 119.914 -0.269 0.000 2.358 57 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 57 V C 1.889 177.821 176.094 -0.268 0.000 1.047 57 V CA 1.399 63.568 62.300 -0.218 0.000 1.035 57 V CB -0.248 31.524 31.823 -0.084 0.000 0.658 57 V HN 0.355 nan 8.190 nan 0.000 0.452 58 L N -0.874 120.040 121.223 -0.514 0.000 2.599 58 L HA 0.143 4.482 4.340 -0.001 0.000 0.230 58 L C 0.996 177.608 176.870 -0.429 0.000 1.141 58 L CA 0.392 54.777 54.840 -0.759 0.000 0.877 58 L CB -0.515 40.667 42.059 -1.461 0.000 1.009 58 L HN 0.477 nan 8.230 nan 0.000 0.447 59 H N -2.517 116.395 119.070 -0.263 0.000 3.022 59 H HA -0.182 4.374 4.556 -0.001 0.000 0.258 59 H C 0.977 176.370 175.328 0.108 0.000 1.212 59 H CA 0.737 56.766 56.048 -0.032 0.000 1.126 59 H CB -2.157 27.643 29.762 0.062 0.000 1.267 59 H HN 0.411 nan 8.280 nan 0.000 0.345 60 F N 0.902 120.921 119.950 0.114 0.000 2.771 60 F HA -0.068 4.459 4.527 -0.001 0.000 0.299 60 F C 2.081 177.923 175.800 0.071 0.000 1.177 60 F CA 0.139 58.196 58.000 0.095 0.000 1.450 60 F CB 0.168 39.221 39.000 0.087 0.000 1.114 60 F HN 0.231 nan 8.300 nan 0.000 0.587 61 E N 0.981 121.315 120.200 0.223 0.000 2.082 61 E HA -0.320 4.030 4.350 -0.001 0.000 0.215 61 E C 1.476 178.150 176.600 0.124 0.000 1.048 61 E CA 1.657 58.141 56.400 0.140 0.000 0.869 61 E CB -0.290 29.473 29.700 0.105 0.000 0.773 61 E HN 0.354 nan 8.360 nan 0.000 0.466 62 N N 0.217 118.990 118.700 0.121 0.000 2.235 62 N HA 0.053 4.792 4.740 -0.001 0.000 0.209 62 N C -0.922 174.632 175.510 0.074 0.000 1.122 62 N CA -0.236 52.865 53.050 0.084 0.000 0.845 62 N CB 0.708 39.235 38.487 0.067 0.000 1.004 62 N HN -0.099 nan 8.380 nan 0.000 0.499 63 V N 1.963 121.935 119.914 0.096 0.000 2.555 63 V HA 0.069 4.188 4.120 -0.001 0.000 0.286 63 V C 1.077 177.183 176.094 0.022 0.000 1.044 63 V CA 0.017 62.347 62.300 0.050 0.000 1.026 63 V CB 1.309 33.154 31.823 0.036 0.000 0.981 63 V HN 0.134 nan 8.190 nan 0.000 0.480 64 K N 2.170 122.572 120.400 0.002 0.000 2.822 64 K HA 0.048 4.367 4.320 -0.001 0.000 0.237 64 K C 0.490 177.079 176.600 -0.018 0.000 1.128 64 K CA -0.304 55.978 56.287 -0.007 0.000 1.317 64 K CB -0.040 32.450 32.500 -0.017 0.000 1.759 64 K HN 0.692 nan 8.250 nan 0.000 0.520 65 D N 1.689 122.077 120.400 -0.019 0.000 2.376 65 D HA -0.046 4.594 4.640 -0.001 0.000 0.278 65 D C 0.827 177.133 176.300 0.011 0.000 1.384 65 D CA 0.183 54.184 54.000 0.002 0.000 1.033 65 D CB 0.396 41.191 40.800 -0.008 0.000 1.102 65 D HN 0.122 nan 8.370 nan 0.000 0.530 66 V N 6.236 126.128 119.914 -0.038 0.000 2.244 66 V HA -0.162 3.957 4.120 -0.001 0.000 0.244 66 V C -0.630 175.492 176.094 0.046 0.000 1.042 66 V CA 1.414 63.644 62.300 -0.117 0.000 1.006 66 V CB -1.102 30.536 31.823 -0.308 0.000 0.641 66 V HN 0.497 nan 8.190 nan 0.000 0.446 67 P HA -0.230 nan 4.420 nan 0.000 0.216 67 P C 1.754 179.045 177.300 -0.015 0.000 1.157 67 P CA 1.741 64.889 63.100 0.080 0.000 0.880 67 P CB -0.170 31.585 31.700 0.093 0.000 0.791 68 F N 0.257 120.152 119.950 -0.093 0.000 2.216 68 F HA -0.054 4.472 4.527 -0.001 0.000 0.300 68 F C 2.164 177.893 175.800 -0.117 0.000 1.085 68 F CA 1.794 59.731 58.000 -0.106 0.000 1.326 68 F CB -0.883 38.068 39.000 -0.081 0.000 1.027 68 F HN -0.151 nan 8.300 nan 0.000 0.497 69 G N -0.173 108.618 108.800 -0.015 0.000 2.421 69 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 69 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 69 G C 1.625 176.326 174.900 -0.331 0.000 1.171 69 G CA 0.980 45.969 45.100 -0.185 0.000 0.775 69 G HN 0.428 nan 8.290 nan 0.000 0.543 70 F N 0.490 120.319 119.950 -0.201 0.000 2.186 70 F HA -0.008 4.518 4.527 -0.001 0.000 0.299 70 F C 2.953 178.563 175.800 -0.317 0.000 1.090 70 F CA 1.424 59.299 58.000 -0.209 0.000 1.307 70 F CB -0.147 38.765 39.000 -0.147 0.000 1.019 70 F HN 0.140 nan 8.300 nan 0.000 0.489 71 Q N -0.047 119.599 119.800 -0.258 0.000 2.112 71 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 71 Q C 1.945 177.725 176.000 -0.366 0.000 0.987 71 Q CA 2.338 57.925 55.803 -0.361 0.000 0.858 71 Q CB -0.191 28.289 28.738 -0.430 0.000 0.905 71 Q HN 0.327 nan 8.270 nan 0.000 0.420 72 T N -0.212 114.067 114.554 -0.460 0.000 2.770 72 T HA -0.085 4.265 4.350 -0.001 0.000 0.263 72 T C 1.854 176.423 174.700 -0.220 0.000 1.039 72 T CA 1.383 63.252 62.100 -0.384 0.000 1.142 72 T CB -0.157 68.457 68.868 -0.424 0.000 0.868 72 T HN 0.127 nan 8.240 nan 0.000 0.435 73 V N 1.680 121.482 119.914 -0.187 0.000 2.343 73 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 73 V C 2.764 178.759 176.094 -0.164 0.000 1.051 73 V CA 1.920 64.132 62.300 -0.146 0.000 1.036 73 V CB -1.344 30.410 31.823 -0.115 0.000 0.654 73 V HN 0.502 nan 8.190 nan 0.000 0.451 74 T N -0.003 114.482 114.554 -0.115 0.000 2.708 74 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 74 T C 2.184 176.787 174.700 -0.163 0.000 1.037 74 T CA 1.919 63.947 62.100 -0.119 0.000 1.146 74 T CB -0.310 68.507 68.868 -0.086 0.000 0.865 74 T HN 0.500 nan 8.240 nan 0.000 0.435 75 S N 1.329 116.929 115.700 -0.168 0.000 2.359 75 S HA -0.155 4.315 4.470 -0.001 0.000 0.224 75 S C 1.884 176.384 174.600 -0.167 0.000 1.035 75 S CA 1.215 59.318 58.200 -0.160 0.000 1.018 75 S CB -0.515 62.589 63.200 -0.159 0.000 0.876 75 S HN 0.448 nan 8.310 nan 0.000 0.448 76 D N 0.871 121.172 120.400 -0.165 0.000 2.104 76 D HA -0.068 4.571 4.640 -0.001 0.000 0.194 76 D C 2.019 178.159 176.300 -0.267 0.000 0.994 76 D CA 0.775 54.687 54.000 -0.148 0.000 0.830 76 D CB -0.522 40.246 40.800 -0.053 0.000 0.959 76 D HN 0.166 nan 8.370 nan 0.000 0.452 77 V N 0.976 120.684 119.914 -0.344 0.000 2.358 77 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 77 V C 1.837 177.753 176.094 -0.296 0.000 1.047 77 V CA 1.610 63.693 62.300 -0.362 0.000 1.035 77 V CB -0.466 31.155 31.823 -0.337 0.000 0.658 77 V HN 0.232 nan 8.190 nan 0.000 0.452 78 N N -0.592 117.963 118.700 -0.242 0.000 2.188 78 N HA -0.170 4.569 4.740 -0.001 0.000 0.184 78 N C 1.899 177.244 175.510 -0.275 0.000 1.018 78 N CA 0.978 53.898 53.050 -0.216 0.000 0.858 78 N CB -0.097 38.294 38.487 -0.160 0.000 0.989 78 N HN 0.429 nan 8.380 nan 0.000 0.426 79 K N 0.866 121.085 120.400 -0.303 0.000 1.991 79 K HA -0.137 4.182 4.320 -0.001 0.000 0.212 79 K C 1.889 178.030 176.600 -0.764 0.000 1.049 79 K CA 0.926 56.971 56.287 -0.403 0.000 0.932 79 K CB -0.381 31.945 32.500 -0.290 0.000 0.717 79 K HN 0.054 nan 8.250 nan 0.000 0.441 80 L N 1.364 122.143 121.223 -0.739 0.000 2.270 80 L HA -0.177 4.163 4.340 -0.001 0.000 0.217 80 L C 2.010 178.421 176.870 -0.765 0.000 1.107 80 L CA 1.631 55.910 54.840 -0.936 0.000 0.772 80 L CB -0.729 41.013 42.059 -0.530 0.000 0.902 80 L HN 0.053 nan 8.230 nan 0.000 0.439 81 S N -2.198 113.199 115.700 -0.505 0.000 2.607 81 S HA -0.002 4.467 4.470 -0.001 0.000 0.224 81 S C 1.721 176.171 174.600 -0.249 0.000 0.969 81 S CA 0.874 58.901 58.200 -0.287 0.000 0.927 81 S CB -0.186 62.891 63.200 -0.205 0.000 0.772 81 S HN 0.617 nan 8.310 nan 0.000 0.533 82 S N 0.157 115.594 115.700 -0.439 0.000 2.517 82 S HA 0.289 4.759 4.470 -0.001 0.000 0.214 82 S C 0.886 175.478 174.600 -0.014 0.000 0.991 82 S CA -0.160 57.905 58.200 -0.225 0.000 0.906 82 S CB -0.130 62.943 63.200 -0.213 0.000 0.789 82 S HN 0.727 nan 8.310 nan 0.000 0.513 83 F N -0.593 119.329 119.950 -0.046 0.000 2.419 83 F HA 0.337 4.864 4.527 -0.000 0.000 0.283 83 F C 0.505 176.436 175.800 0.218 0.000 1.044 83 F CA -0.501 57.510 58.000 0.019 0.000 1.376 83 F CB -0.076 38.863 39.000 -0.101 0.000 1.131 83 F HN 0.066 nan 8.300 nan 0.000 0.585 84 Y N 1.229 121.652 120.300 0.206 0.000 2.374 84 Y HA 0.311 4.860 4.550 -0.001 0.000 0.322 84 Y C 0.701 176.692 175.900 0.152 0.000 1.275 84 Y CA -2.686 55.541 58.100 0.212 0.000 1.307 84 Y CB 0.552 39.183 38.460 0.284 0.000 1.282 84 Y HN -0.255 nan 8.280 nan 0.000 0.509 85 S N 2.666 118.566 115.700 0.333 0.000 3.919 85 S HA 0.306 4.776 4.470 -0.001 0.000 0.245 85 S C -0.607 174.179 174.600 0.310 0.000 1.344 85 S CA -0.210 58.168 58.200 0.298 0.000 0.896 85 S CB -0.972 62.371 63.200 0.238 0.000 1.557 85 S HN 0.372 nan 8.310 nan 0.000 0.468 86 L N 2.595 123.892 121.223 0.123 0.000 2.436 86 L HA 0.651 4.990 4.340 -0.001 0.000 0.268 86 L C -1.271 175.408 176.870 -0.317 0.000 0.974 86 L CA -0.192 54.620 54.840 -0.048 0.000 0.826 86 L CB 1.446 43.567 42.059 0.103 0.000 1.291 86 L HN 0.019 nan 8.230 nan 0.000 0.406 87 K N 5.912 125.992 120.400 -0.534 0.000 2.507 87 K HA 0.542 4.862 4.320 -0.001 0.000 0.251 87 K C -1.490 175.024 176.600 -0.143 0.000 0.943 87 K CA -0.234 55.857 56.287 -0.326 0.000 0.794 87 K CB 2.153 34.451 32.500 -0.337 0.000 1.188 87 K HN 0.605 nan 8.250 nan 0.000 0.428 88 L N 4.930 126.095 121.223 -0.098 0.000 2.445 88 L HA 0.383 4.723 4.340 -0.001 0.000 0.252 88 L C -0.391 176.459 176.870 -0.034 0.000 1.105 88 L CA -0.633 54.168 54.840 -0.066 0.000 0.943 88 L CB 0.609 42.588 42.059 -0.133 0.000 1.277 88 L HN 0.324 nan 8.230 nan 0.000 0.465 89 I N 2.615 123.195 120.570 0.017 0.000 2.352 89 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 89 I C 0.156 176.278 176.117 0.008 0.000 1.036 89 I CA -0.293 61.023 61.300 0.028 0.000 1.336 89 I CB 0.930 38.984 38.000 0.090 0.000 1.407 89 I HN 0.478 nan 8.210 nan 0.000 0.497 90 K N 7.101 127.494 120.400 -0.012 0.000 2.502 90 K HA 0.595 4.914 4.320 -0.001 0.000 0.254 90 K C -0.567 175.994 176.600 -0.066 0.000 0.947 90 K CA -0.885 55.388 56.287 -0.024 0.000 0.834 90 K CB 2.375 34.863 32.500 -0.020 0.000 1.112 90 K HN 0.265 nan 8.250 nan 0.000 0.427 91 R N 2.211 122.653 120.500 -0.097 0.000 2.599 91 R HA 0.474 4.813 4.340 -0.001 0.000 0.295 91 R C -1.169 174.950 176.300 -0.302 0.000 0.963 91 R CA -0.974 54.949 56.100 -0.296 0.000 0.883 91 R CB 1.596 31.585 30.300 -0.519 0.000 1.171 91 R HN 0.627 nan 8.270 nan 0.000 0.450 92 L N 3.299 124.311 121.223 -0.352 0.000 2.316 92 L HA 0.462 4.802 4.340 -0.001 0.000 0.280 92 L C -1.325 175.409 176.870 -0.228 0.000 1.006 92 L CA -0.596 54.128 54.840 -0.193 0.000 0.836 92 L CB 0.714 42.710 42.059 -0.105 0.000 1.221 92 L HN 0.501 nan 8.230 nan 0.000 0.418 93 Y N 4.630 124.991 120.300 0.101 0.000 2.335 93 Y HA 0.515 5.065 4.550 -0.001 0.000 0.339 93 Y C 0.170 176.192 175.900 0.202 0.000 0.987 93 Y CA -0.791 57.397 58.100 0.147 0.000 1.140 93 Y CB 1.625 40.235 38.460 0.250 0.000 1.173 93 Y HN 0.377 nan 8.280 nan 0.000 0.486 94 V N -0.002 120.063 119.914 0.252 0.000 2.630 94 V HA 0.431 4.551 4.120 -0.001 0.000 0.305 94 V C -0.209 175.997 176.094 0.186 0.000 1.046 94 V CA -1.076 61.336 62.300 0.187 0.000 0.934 94 V CB 1.933 33.791 31.823 0.059 0.000 1.003 94 V HN 0.704 nan 8.190 nan 0.000 0.451 95 D N 2.317 122.852 120.400 0.225 0.000 2.382 95 D HA 0.136 4.776 4.640 -0.001 0.000 0.245 95 D C 0.904 177.240 176.300 0.061 0.000 1.120 95 D CA -0.055 54.047 54.000 0.170 0.000 0.890 95 D CB 1.501 42.443 40.800 0.236 0.000 1.201 95 D HN 0.678 nan 8.370 nan 0.000 0.433 96 K N 0.737 121.149 120.400 0.020 0.000 2.103 96 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 96 K C 1.950 178.561 176.600 0.017 0.000 1.048 96 K CA 1.382 57.675 56.287 0.010 0.000 0.930 96 K CB -0.086 32.410 32.500 -0.007 0.000 0.716 96 K HN 0.463 nan 8.250 nan 0.000 0.444 97 S N 1.258 116.972 115.700 0.025 0.000 2.528 97 S HA -0.127 4.342 4.470 -0.001 0.000 0.244 97 S C 1.228 175.836 174.600 0.014 0.000 0.982 97 S CA 0.758 58.970 58.200 0.021 0.000 0.953 97 S CB -0.761 62.456 63.200 0.027 0.000 0.754 97 S HN 0.368 nan 8.310 nan 0.000 0.529 98 L N -0.490 120.739 121.223 0.012 0.000 2.956 98 L HA 0.565 4.905 4.340 -0.001 0.000 0.232 98 L C -0.875 175.992 176.870 -0.004 0.000 1.291 98 L CA -0.977 53.860 54.840 -0.005 0.000 1.122 98 L CB -1.016 41.026 42.059 -0.028 0.000 1.461 98 L HN -0.231 nan 8.230 nan 0.000 0.470 99 N N 2.109 120.813 118.700 0.006 0.000 1.819 99 N HA -0.098 4.642 4.740 -0.001 0.000 0.306 99 N C -0.302 175.217 175.510 0.016 0.000 1.336 99 N CA 0.974 54.033 53.050 0.014 0.000 0.875 99 N CB -0.176 38.319 38.487 0.013 0.000 1.195 99 N HN 0.555 nan 8.380 nan 0.000 0.493 100 L N 0.914 122.157 121.223 0.034 0.000 2.426 100 L HA 0.123 4.462 4.340 -0.001 0.000 0.271 100 L C 1.037 177.959 176.870 0.085 0.000 1.169 100 L CA -0.559 54.316 54.840 0.059 0.000 0.836 100 L CB 0.413 42.554 42.059 0.137 0.000 1.112 100 L HN 0.535 nan 8.230 nan 0.000 0.465 101 S N 0.523 116.282 115.700 0.099 0.000 2.576 101 S HA 0.095 4.564 4.470 -0.001 0.000 0.276 101 S C 1.026 175.712 174.600 0.142 0.000 1.339 101 S CA -0.499 57.764 58.200 0.105 0.000 1.039 101 S CB 1.313 64.570 63.200 0.095 0.000 0.902 101 S HN 0.662 nan 8.310 nan 0.000 0.516 102 T N 1.547 116.156 114.554 0.092 0.000 2.708 102 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 102 T C 1.696 176.444 174.700 0.079 0.000 1.037 102 T CA 1.743 63.887 62.100 0.072 0.000 1.146 102 T CB -0.622 68.273 68.868 0.045 0.000 0.865 102 T HN 0.837 nan 8.240 nan 0.000 0.435 103 E N 0.993 121.247 120.200 0.090 0.000 2.097 103 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 103 E C 1.724 178.399 176.600 0.124 0.000 1.000 103 E CA 1.329 57.783 56.400 0.090 0.000 0.804 103 E CB -0.671 29.082 29.700 0.089 0.000 0.740 103 E HN 0.606 nan 8.360 nan 0.000 0.454 104 F N -0.047 119.916 119.950 0.023 0.000 2.113 104 F HA -0.060 4.467 4.527 -0.001 0.000 0.297 104 F C 2.150 177.966 175.800 0.027 0.000 1.103 104 F CA 1.446 59.462 58.000 0.026 0.000 1.248 104 F CB -0.153 38.860 39.000 0.021 0.000 0.999 104 F HN 0.025 nan 8.300 nan 0.000 0.475 105 I N 0.106 120.645 120.570 -0.052 0.000 2.226 105 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 105 I C 2.726 178.760 176.117 -0.138 0.000 1.100 105 I CA 1.608 62.820 61.300 -0.146 0.000 1.374 105 I CB -0.511 37.487 38.000 -0.004 0.000 1.057 105 I HN 0.351 nan 8.210 nan 0.000 0.413 106 S N -0.946 114.715 115.700 -0.065 0.000 2.383 106 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 106 S C 2.129 176.692 174.600 -0.061 0.000 1.026 106 S CA 1.499 59.671 58.200 -0.047 0.000 0.981 106 S CB -0.420 62.772 63.200 -0.013 0.000 0.818 106 S HN 0.322 nan 8.310 nan 0.000 0.472 107 S N 0.145 115.802 115.700 -0.071 0.000 2.469 107 S HA -0.015 4.454 4.470 -0.001 0.000 0.238 107 S C 1.545 176.097 174.600 -0.079 0.000 0.998 107 S CA 1.543 59.712 58.200 -0.052 0.000 0.957 107 S CB -0.592 62.600 63.200 -0.014 0.000 0.764 107 S HN 0.760 nan 8.310 nan 0.000 0.514 108 T N 0.502 114.955 114.554 -0.169 0.000 2.978 108 T HA 0.170 4.519 4.350 -0.001 0.000 0.248 108 T C 1.672 176.336 174.700 -0.059 0.000 1.018 108 T CA -0.203 61.818 62.100 -0.132 0.000 1.026 108 T CB 0.122 68.712 68.868 -0.463 0.000 1.032 108 T HN 0.137 nan 8.240 nan 0.000 0.485 109 K N 2.048 122.395 120.400 -0.087 0.000 2.049 109 K HA -0.172 4.148 4.320 -0.001 0.000 0.219 109 K C 2.247 178.810 176.600 -0.062 0.000 1.056 109 K CA 1.723 57.971 56.287 -0.064 0.000 0.946 109 K CB -0.270 32.198 32.500 -0.053 0.000 0.723 109 K HN 0.371 nan 8.250 nan 0.000 0.453 110 R N -0.406 120.051 120.500 -0.071 0.000 2.055 110 R HA -0.036 4.304 4.340 -0.001 0.000 0.226 110 R C -0.463 175.738 176.300 -0.165 0.000 1.135 110 R CA 0.858 56.903 56.100 -0.092 0.000 0.959 110 R CB -1.217 29.044 30.300 -0.066 0.000 0.854 110 R HN 0.198 nan 8.270 nan 0.000 0.431 111 P HA -0.130 nan 4.420 nan 0.000 0.218 111 P C -0.172 176.677 177.300 -0.752 0.000 1.149 111 P CA 1.352 64.133 63.100 -0.531 0.000 0.817 111 P CB 0.162 31.467 31.700 -0.660 0.000 0.785 112 Y N -1.379 118.862 120.300 -0.097 0.000 2.480 112 Y HA 0.566 5.116 4.550 -0.001 0.000 0.356 112 Y C 0.412 176.246 175.900 -0.110 0.000 0.922 112 Y CA -1.400 56.634 58.100 -0.110 0.000 1.146 112 Y CB -0.422 37.959 38.460 -0.132 0.000 1.185 112 Y HN -0.160 nan 8.280 nan 0.000 0.624 113 A N 1.346 124.148 122.820 -0.031 0.000 2.546 113 A HA 0.212 4.531 4.320 -0.001 0.000 0.243 113 A C 1.195 178.760 177.584 -0.031 0.000 1.063 113 A CA 0.189 52.202 52.037 -0.040 0.000 0.757 113 A CB 0.016 18.979 19.000 -0.061 0.000 0.991 113 A HN 0.837 nan 8.150 nan 0.000 0.503 114 K N 0.786 121.165 120.400 -0.034 0.000 3.572 114 K HA -0.247 4.072 4.320 -0.001 0.000 0.306 114 K C 0.789 177.354 176.600 -0.059 0.000 1.286 114 K CA 2.054 58.317 56.287 -0.040 0.000 1.010 114 K CB -1.010 31.470 32.500 -0.034 0.000 1.268 114 K HN 0.881 nan 8.250 nan 0.000 0.438 115 E N 0.588 120.760 120.200 -0.047 0.000 2.427 115 E HA 0.030 4.379 4.350 -0.001 0.000 0.196 115 E C 0.477 176.997 176.600 -0.134 0.000 1.028 115 E CA 0.361 56.718 56.400 -0.073 0.000 0.864 115 E CB 0.196 29.894 29.700 -0.004 0.000 0.813 115 E HN 0.270 nan 8.360 nan 0.000 0.514 116 L N 1.341 122.499 121.223 -0.109 0.000 2.362 116 L HA 0.322 4.661 4.340 -0.001 0.000 0.275 116 L C -1.148 175.663 176.870 -0.099 0.000 0.998 116 L CA -0.424 54.349 54.840 -0.113 0.000 0.820 116 L CB 1.192 43.221 42.059 -0.051 0.000 1.270 116 L HN -0.100 nan 8.230 nan 0.000 0.415 117 E N 1.785 121.916 120.200 -0.115 0.000 2.372 117 E HA 0.439 4.789 4.350 -0.001 0.000 0.279 117 E C -1.407 175.220 176.600 0.045 0.000 0.946 117 E CA -0.925 55.459 56.400 -0.027 0.000 0.769 117 E CB 1.685 31.378 29.700 -0.012 0.000 1.230 117 E HN 0.523 nan 8.360 nan 0.000 0.442 118 T N -0.143 114.438 114.554 0.045 0.000 2.875 118 T HA 0.631 4.981 4.350 -0.001 0.000 0.284 118 T C -0.346 174.349 174.700 -0.009 0.000 0.995 118 T CA -0.390 61.733 62.100 0.038 0.000 1.060 118 T CB 1.185 70.070 68.868 0.028 0.000 0.967 118 T HN 0.336 nan 8.240 nan 0.000 0.476 119 V N 2.159 122.017 119.914 -0.094 0.000 3.159 119 V HA 0.467 4.587 4.120 -0.001 0.000 0.308 119 V C -0.905 175.007 176.094 -0.304 0.000 1.190 119 V CA -0.959 61.179 62.300 -0.271 0.000 1.037 119 V CB 2.331 33.827 31.823 -0.545 0.000 1.060 119 V HN 1.018 nan 8.190 nan 0.000 0.437 120 D N 0.781 121.005 120.400 -0.292 0.000 2.557 120 D HA 0.359 4.999 4.640 -0.001 0.000 0.236 120 D C 0.611 176.815 176.300 -0.161 0.000 1.154 120 D CA -0.123 53.778 54.000 -0.166 0.000 0.985 120 D CB 0.102 40.849 40.800 -0.088 0.000 1.010 120 D HN 0.364 nan 8.370 nan 0.000 0.516 121 F N 1.158 121.099 119.950 -0.016 0.000 2.146 121 F HA -0.060 4.466 4.527 -0.001 0.000 0.298 121 F C 2.462 178.251 175.800 -0.018 0.000 1.096 121 F CA 0.657 58.642 58.000 -0.024 0.000 1.275 121 F CB 0.098 39.084 39.000 -0.022 0.000 1.008 121 F HN 0.208 nan 8.300 nan 0.000 0.480 122 K N 0.289 120.796 120.400 0.177 0.000 1.991 122 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 122 K C 1.501 178.138 176.600 0.062 0.000 1.049 122 K CA 2.165 58.513 56.287 0.100 0.000 0.932 122 K CB -0.118 32.424 32.500 0.070 0.000 0.717 122 K HN 0.152 nan 8.250 nan 0.000 0.441 123 D N -0.046 120.378 120.400 0.039 0.000 2.320 123 D HA -0.050 4.590 4.640 -0.001 0.000 0.228 123 D C 0.294 176.603 176.300 0.015 0.000 0.978 123 D CA 1.000 55.013 54.000 0.021 0.000 0.905 123 D CB 0.063 40.869 40.800 0.010 0.000 1.051 123 D HN 0.252 nan 8.370 nan 0.000 0.471 124 K N 1.734 122.135 120.400 0.002 0.000 2.765 124 K HA 0.249 4.568 4.320 -0.001 0.000 0.246 124 K C 0.925 177.521 176.600 -0.005 0.000 1.254 124 K CA -0.244 56.039 56.287 -0.007 0.000 1.219 124 K CB 1.184 33.671 32.500 -0.022 0.000 1.747 124 K HN -0.058 nan 8.250 nan 0.000 0.372 125 L N 1.284 122.525 121.223 0.029 0.000 1.970 125 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 125 L C 1.959 178.851 176.870 0.037 0.000 1.071 125 L CA 1.968 56.847 54.840 0.066 0.000 0.751 125 L CB -0.175 41.934 42.059 0.084 0.000 0.889 125 L HN 0.367 nan 8.230 nan 0.000 0.432 126 E N -0.340 119.872 120.200 0.021 0.000 2.153 126 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 126 E C 2.125 178.723 176.600 -0.003 0.000 0.988 126 E CA 1.130 57.536 56.400 0.011 0.000 0.811 126 E CB -0.126 29.579 29.700 0.008 0.000 0.746 126 E HN 0.556 nan 8.360 nan 0.000 0.466 127 E N 0.386 120.578 120.200 -0.013 0.000 2.047 127 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 127 E C 2.015 178.586 176.600 -0.049 0.000 0.987 127 E CA 1.459 57.843 56.400 -0.027 0.000 0.799 127 E CB -0.412 29.271 29.700 -0.028 0.000 0.752 127 E HN 0.077 nan 8.360 nan 0.000 0.449 128 T N 0.788 115.299 114.554 -0.072 0.000 2.607 128 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 128 T C 1.775 176.411 174.700 -0.107 0.000 1.049 128 T CA 1.906 63.923 62.100 -0.139 0.000 1.162 128 T CB -0.273 68.464 68.868 -0.218 0.000 0.863 128 T HN 0.158 nan 8.240 nan 0.000 0.424 129 K N 0.052 120.433 120.400 -0.033 0.000 2.089 129 K HA -0.136 4.183 4.320 -0.001 0.000 0.210 129 K C 2.486 179.071 176.600 -0.025 0.000 1.048 129 K CA 1.466 57.748 56.287 -0.009 0.000 0.926 129 K CB -0.539 31.975 32.500 0.023 0.000 0.714 129 K HN 0.431 nan 8.250 nan 0.000 0.448 130 G N 0.281 109.067 108.800 -0.022 0.000 2.421 130 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 130 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 130 G C 1.279 176.166 174.900 -0.022 0.000 1.143 130 G CA 0.333 45.425 45.100 -0.015 0.000 0.784 130 G HN 0.321 nan 8.290 nan 0.000 0.541 131 Q N -0.345 119.429 119.800 -0.043 0.000 2.083 131 Q HA 0.103 4.442 4.340 -0.001 0.000 0.198 131 Q C 2.615 178.588 176.000 -0.045 0.000 0.969 131 Q CA 0.679 56.457 55.803 -0.041 0.000 0.838 131 Q CB -0.123 28.581 28.738 -0.057 0.000 0.900 131 Q HN 0.484 nan 8.270 nan 0.000 0.436 132 I N 0.967 121.473 120.570 -0.106 0.000 2.127 132 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 132 I C 1.765 177.867 176.117 -0.026 0.000 1.075 132 I CA 1.386 62.599 61.300 -0.146 0.000 1.334 132 I CB -0.586 37.201 38.000 -0.354 0.000 1.040 132 I HN 0.311 nan 8.210 nan 0.000 0.405 133 N N 0.994 119.687 118.700 -0.012 0.000 2.036 133 N HA -0.214 4.525 4.740 -0.001 0.000 0.195 133 N C 1.624 177.165 175.510 0.052 0.000 1.037 133 N CA 1.526 54.595 53.050 0.032 0.000 0.855 133 N CB -0.170 38.333 38.487 0.027 0.000 1.033 133 N HN 0.365 nan 8.380 nan 0.000 0.423 134 N N 0.373 119.093 118.700 0.034 0.000 2.166 134 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 134 N C 1.831 177.373 175.510 0.053 0.000 1.019 134 N CA 0.734 53.807 53.050 0.039 0.000 0.856 134 N CB -0.494 38.006 38.487 0.022 0.000 0.993 134 N HN 0.167 nan 8.380 nan 0.000 0.426 135 S N 0.911 116.646 115.700 0.058 0.000 2.356 135 S HA -0.033 4.437 4.470 -0.001 0.000 0.223 135 S C 1.883 176.550 174.600 0.112 0.000 1.032 135 S CA 0.595 58.844 58.200 0.082 0.000 1.005 135 S CB -0.051 63.209 63.200 0.100 0.000 0.867 135 S HN 0.082 nan 8.310 nan 0.000 0.449 136 I N 2.186 122.837 120.570 0.135 0.000 2.315 136 I HA -0.069 4.100 4.170 -0.001 0.000 0.248 136 I C 2.504 178.734 176.117 0.188 0.000 1.117 136 I CA 1.270 62.675 61.300 0.174 0.000 1.404 136 I CB -1.392 36.716 38.000 0.181 0.000 1.071 136 I HN 0.455 nan 8.210 nan 0.000 0.419 137 K N 1.071 121.558 120.400 0.145 0.000 2.044 137 K HA -0.279 4.040 4.320 -0.001 0.000 0.210 137 K C 1.801 178.452 176.600 0.085 0.000 1.049 137 K CA 2.422 58.780 56.287 0.119 0.000 0.927 137 K CB -0.115 32.430 32.500 0.074 0.000 0.713 137 K HN 0.253 nan 8.250 nan 0.000 0.443 138 D N -0.005 120.439 120.400 0.074 0.000 2.103 138 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 138 D C 1.871 178.218 176.300 0.078 0.000 0.978 138 D CA 0.519 54.552 54.000 0.055 0.000 0.829 138 D CB 0.008 40.835 40.800 0.044 0.000 0.981 138 D HN 0.081 nan 8.370 nan 0.000 0.464 139 L N 0.199 121.483 121.223 0.102 0.000 2.351 139 L HA -0.034 4.305 4.340 -0.001 0.000 0.220 139 L C 1.892 178.855 176.870 0.156 0.000 1.127 139 L CA 1.546 56.453 54.840 0.110 0.000 0.786 139 L CB -0.733 41.396 42.059 0.118 0.000 0.914 139 L HN 0.146 nan 8.230 nan 0.000 0.443 140 T N -1.730 112.945 114.554 0.200 0.000 3.132 140 T HA 0.089 4.439 4.350 -0.001 0.000 0.274 140 T C 0.030 174.883 174.700 0.255 0.000 1.011 140 T CA -0.200 62.097 62.100 0.328 0.000 0.899 140 T CB -0.155 68.979 68.868 0.443 0.000 1.089 140 T HN 0.327 nan 8.240 nan 0.000 0.543 141 D N 0.786 121.248 120.400 0.103 0.000 2.800 141 D HA -0.189 4.451 4.640 -0.001 0.000 0.232 141 D C 1.131 177.268 176.300 -0.271 0.000 1.137 141 D CA 1.203 55.179 54.000 -0.040 0.000 0.718 141 D CB -1.476 39.345 40.800 0.034 0.000 1.084 141 D HN 0.750 nan 8.370 nan 0.000 0.432 142 G N -0.925 107.764 108.800 -0.184 0.000 2.225 142 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.254 142 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.254 142 G C 0.758 175.493 174.900 -0.276 0.000 0.988 142 G CA 0.771 45.736 45.100 -0.224 0.000 0.625 142 G HN 0.583 nan 8.290 nan 0.000 0.527 143 H N -0.781 118.115 119.070 -0.291 0.000 2.389 143 H HA 0.241 4.797 4.556 -0.001 0.000 0.299 143 H C 0.796 175.871 175.328 -0.421 0.000 1.081 143 H CA 1.115 56.860 56.048 -0.505 0.000 1.345 143 H CB -0.003 29.195 29.762 -0.941 0.000 1.393 143 H HN 0.438 nan 8.280 nan 0.000 0.520 144 F N 1.981 122.007 119.950 0.125 0.000 2.359 144 F HA 0.095 4.622 4.527 -0.001 0.000 0.355 144 F C 0.764 176.605 175.800 0.069 0.000 1.132 144 F CA -1.021 57.042 58.000 0.106 0.000 1.246 144 F CB 0.718 39.798 39.000 0.134 0.000 1.569 144 F HN 0.177 nan 8.300 nan 0.000 0.561 145 E N 0.612 120.934 120.200 0.202 0.000 2.055 145 E HA -0.251 4.098 4.350 -0.001 0.000 0.209 145 E C -0.099 176.568 176.600 0.113 0.000 1.036 145 E CA 1.600 58.071 56.400 0.118 0.000 0.849 145 E CB -0.205 29.548 29.700 0.089 0.000 0.767 145 E HN 0.305 nan 8.360 nan 0.000 0.461 146 N N -0.426 118.347 118.700 0.121 0.000 2.725 146 N HA 0.139 4.879 4.740 -0.001 0.000 0.248 146 N C -0.214 175.344 175.510 0.080 0.000 1.402 146 N CA -0.216 52.884 53.050 0.083 0.000 0.766 146 N CB 1.092 39.615 38.487 0.060 0.000 1.223 146 N HN 0.025 nan 8.380 nan 0.000 0.515 147 I N 0.922 121.543 120.570 0.084 0.000 2.567 147 I HA -0.108 4.062 4.170 -0.001 0.000 0.257 147 I C 1.328 177.459 176.117 0.024 0.000 1.184 147 I CA 1.529 62.855 61.300 0.043 0.000 1.451 147 I CB 0.289 38.308 38.000 0.032 0.000 1.089 147 I HN 0.392 nan 8.210 nan 0.000 0.441 148 L N 0.135 121.375 121.223 0.028 0.000 2.607 148 L HA 0.278 4.617 4.340 -0.001 0.000 0.228 148 L C 1.370 178.250 176.870 0.016 0.000 1.123 148 L CA 0.155 55.007 54.840 0.019 0.000 0.890 148 L CB -0.408 41.660 42.059 0.015 0.000 1.103 148 L HN 0.172 nan 8.230 nan 0.000 0.468 149 A N -0.115 122.719 122.820 0.022 0.000 3.202 149 A HA 0.290 4.610 4.320 -0.001 0.000 0.258 149 A C -0.091 177.502 177.584 0.016 0.000 1.572 149 A CA 0.094 52.143 52.037 0.020 0.000 1.241 149 A CB -0.432 18.585 19.000 0.027 0.000 1.127 149 A HN 0.304 nan 8.150 nan 0.000 0.648 150 D N -0.760 119.646 120.400 0.009 0.000 4.381 150 D HA -0.036 4.603 4.640 -0.001 0.000 0.128 150 D C -0.185 176.113 176.300 -0.003 0.000 0.473 150 D CA -0.083 53.920 54.000 0.004 0.000 0.602 150 D CB -0.828 39.977 40.800 0.008 0.000 1.660 150 D HN 0.426 nan 8.370 nan 0.000 0.116 151 N N 0.358 119.055 118.700 -0.006 0.000 2.170 151 N HA -0.007 4.733 4.740 -0.001 0.000 0.222 151 N C -0.221 175.273 175.510 -0.025 0.000 1.218 151 N CA 0.433 53.476 53.050 -0.013 0.000 0.889 151 N CB 0.881 39.365 38.487 -0.005 0.000 1.083 151 N HN 0.086 nan 8.380 nan 0.000 0.520 152 S N -0.026 115.660 115.700 -0.023 0.000 3.245 152 S HA -0.174 4.296 4.470 -0.001 0.000 0.306 152 S C 0.150 174.720 174.600 -0.049 0.000 0.878 152 S CA -0.078 58.104 58.200 -0.030 0.000 1.354 152 S CB -2.147 61.035 63.200 -0.029 0.000 0.969 152 S HN 0.070 nan 8.310 nan 0.000 0.493 153 V N 4.223 124.105 119.914 -0.052 0.000 2.405 153 V HA 0.347 4.466 4.120 -0.001 0.000 0.264 153 V C 0.851 176.899 176.094 -0.078 0.000 1.048 153 V CA -0.084 62.156 62.300 -0.100 0.000 0.966 153 V CB 0.149 31.917 31.823 -0.091 0.000 1.015 153 V HN 0.978 nan 8.190 nan 0.000 0.477 154 N N 3.298 121.934 118.700 -0.107 0.000 2.530 154 N HA 0.322 5.062 4.740 -0.001 0.000 0.283 154 N C 0.567 176.048 175.510 -0.047 0.000 1.238 154 N CA -0.761 52.255 53.050 -0.057 0.000 0.971 154 N CB 0.516 38.972 38.487 -0.051 0.000 1.195 154 N HN 0.529 nan 8.380 nan 0.000 0.583 155 D N -1.436 118.966 120.400 0.002 0.000 2.363 155 D HA -0.099 4.540 4.640 -0.001 0.000 0.226 155 D C 0.294 176.607 176.300 0.022 0.000 1.020 155 D CA 0.620 54.647 54.000 0.045 0.000 0.892 155 D CB -0.151 40.678 40.800 0.049 0.000 0.900 155 D HN 0.553 nan 8.370 nan 0.000 0.531 156 Q N 0.254 120.039 119.800 -0.026 0.000 2.319 156 Q HA 0.109 4.448 4.340 -0.001 0.000 0.202 156 Q C 0.171 176.123 176.000 -0.081 0.000 0.896 156 Q CA 0.109 55.893 55.803 -0.032 0.000 0.942 156 Q CB 0.456 29.177 28.738 -0.029 0.000 1.083 156 Q HN 0.072 nan 8.270 nan 0.000 0.510 157 T N 1.711 116.155 114.554 -0.183 0.000 2.866 157 T HA -0.025 4.325 4.350 -0.001 0.000 0.293 157 T C 0.866 175.432 174.700 -0.224 0.000 1.005 157 T CA 0.345 62.226 62.100 -0.365 0.000 1.162 157 T CB 0.574 68.873 68.868 -0.948 0.000 0.968 157 T HN 0.123 nan 8.240 nan 0.000 0.530 158 K N 2.388 122.695 120.400 -0.156 0.000 2.273 158 K HA 0.322 4.642 4.320 -0.001 0.000 0.206 158 K C 0.618 177.193 176.600 -0.041 0.000 1.072 158 K CA 0.613 56.865 56.287 -0.057 0.000 0.953 158 K CB 0.637 33.090 32.500 -0.078 0.000 1.043 158 K HN 0.495 nan 8.250 nan 0.000 0.477 159 I N 2.041 122.544 120.570 -0.112 0.000 2.466 159 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 159 I C -1.395 174.695 176.117 -0.045 0.000 1.026 159 I CA -1.090 60.164 61.300 -0.076 0.000 1.078 159 I CB 2.320 40.180 38.000 -0.234 0.000 1.249 159 I HN -0.085 nan 8.210 nan 0.000 0.429 160 L N 8.023 129.294 121.223 0.079 0.000 2.356 160 L HA 0.657 4.997 4.340 -0.001 0.000 0.277 160 L C -1.315 175.670 176.870 0.191 0.000 0.996 160 L CA -0.408 54.492 54.840 0.100 0.000 0.822 160 L CB 1.889 44.006 42.059 0.098 0.000 1.256 160 L HN 0.305 nan 8.230 nan 0.000 0.413 161 V N 5.834 125.830 119.914 0.136 0.000 2.347 161 V HA 0.543 4.663 4.120 -0.001 0.000 0.280 161 V C -0.462 175.723 176.094 0.152 0.000 1.021 161 V CA -0.488 61.886 62.300 0.123 0.000 0.847 161 V CB 1.644 33.524 31.823 0.094 0.000 0.990 161 V HN 0.640 nan 8.190 nan 0.000 0.444 162 V N 5.721 125.736 119.914 0.168 0.000 2.495 162 V HA 0.612 4.732 4.120 -0.001 0.000 0.298 162 V C -0.439 175.694 176.094 0.064 0.000 1.031 162 V CA -0.361 62.022 62.300 0.138 0.000 0.871 162 V CB 1.814 33.758 31.823 0.201 0.000 0.988 162 V HN 0.952 nan 8.190 nan 0.000 0.432 163 N N 5.124 123.824 118.700 0.000 0.000 2.407 163 N HA 0.778 5.518 4.740 -0.001 0.000 0.277 163 N C -0.841 174.544 175.510 -0.209 0.000 0.995 163 N CA -0.371 52.618 53.050 -0.102 0.000 0.903 163 N CB 1.950 40.325 38.487 -0.186 0.000 1.218 163 N HN 0.984 nan 8.380 nan 0.000 0.487 164 A N 1.836 124.585 122.820 -0.118 0.000 2.332 164 A HA 0.822 5.141 4.320 -0.001 0.000 0.300 164 A C -0.973 176.706 177.584 0.157 0.000 1.153 164 A CA -0.545 51.411 52.037 -0.135 0.000 0.764 164 A CB 0.973 19.949 19.000 -0.039 0.000 1.174 164 A HN 0.641 nan 8.150 nan 0.000 0.467 165 A N 2.044 125.047 122.820 0.305 0.000 2.449 165 A HA 0.887 5.207 4.320 -0.001 0.000 0.302 165 A C -1.042 176.955 177.584 0.688 0.000 1.048 165 A CA -0.520 51.764 52.037 0.412 0.000 0.708 165 A CB 1.045 20.212 19.000 0.279 0.000 1.274 165 A HN 1.959 nan 8.150 nan 0.000 0.410 166 Y N -0.414 120.168 120.300 0.469 0.000 2.597 166 Y HA 0.844 5.394 4.550 -0.001 0.000 0.340 166 Y C -1.920 174.162 175.900 0.304 0.000 1.097 166 Y CA -2.496 55.770 58.100 0.276 0.000 1.037 166 Y CB 1.351 39.812 38.460 0.001 0.000 1.305 166 Y HN 0.831 nan 8.280 nan 0.000 0.463 167 F N 2.501 122.498 119.950 0.078 0.000 2.630 167 F HA 0.622 5.148 4.527 -0.001 0.000 0.325 167 F C -2.036 173.663 175.800 -0.167 0.000 1.184 167 F CA -1.600 56.342 58.000 -0.098 0.000 1.011 167 F CB 1.782 40.576 39.000 -0.344 0.000 1.268 167 F HN 0.484 nan 8.300 nan 0.000 0.480 168 V N 6.041 125.668 119.914 -0.478 0.000 2.259 168 V HA 0.439 4.559 4.120 -0.001 0.000 0.267 168 V C 0.940 176.362 176.094 -1.121 0.000 1.051 168 V CA -0.536 61.377 62.300 -0.646 0.000 0.830 168 V CB 0.564 32.212 31.823 -0.292 0.000 1.080 168 V HN 0.986 nan 8.190 nan 0.000 0.467 169 G N 3.634 111.498 108.800 -1.560 0.000 2.287 169 G HA2 0.140 4.100 3.960 -0.001 0.000 0.235 169 G HA3 0.140 4.100 3.960 -0.001 0.000 0.235 169 G C -0.144 174.271 174.900 -0.808 0.000 1.258 169 G CA 0.022 44.194 45.100 -1.546 0.000 0.884 169 G HN 0.632 nan 8.290 nan 0.000 0.518 170 K N 1.926 122.003 120.400 -0.537 0.000 2.535 170 K HA 0.222 4.542 4.320 -0.001 0.000 0.253 170 K C -0.621 175.978 176.600 -0.002 0.000 0.953 170 K CA -0.686 55.463 56.287 -0.230 0.000 0.863 170 K CB 1.160 33.601 32.500 -0.098 0.000 1.111 170 K HN 0.604 nan 8.250 nan 0.000 0.431 171 W N 4.053 125.440 121.300 0.145 0.000 2.137 171 W HA 0.050 4.710 4.660 -0.001 0.000 0.344 171 W C 1.739 178.288 176.519 0.050 0.000 1.286 171 W CA -0.381 56.989 57.345 0.042 0.000 1.240 171 W CB 0.431 29.883 29.460 -0.014 0.000 1.141 171 W HN 0.533 nan 8.180 nan 0.000 0.579 172 M N 1.099 120.890 119.600 0.318 0.000 2.175 172 M HA -0.072 4.408 4.480 -0.001 0.000 0.264 172 M C 0.013 176.368 176.300 0.092 0.000 1.063 172 M CA 1.873 57.278 55.300 0.174 0.000 1.119 172 M CB -0.013 32.660 32.600 0.123 0.000 1.377 172 M HN 0.254 nan 8.290 nan 0.000 0.415 173 K N 2.211 122.650 120.400 0.064 0.000 2.483 173 K HA 0.231 4.551 4.320 -0.001 0.000 0.256 173 K C -0.910 175.608 176.600 -0.137 0.000 0.961 173 K CA -0.517 55.719 56.287 -0.085 0.000 0.873 173 K CB 1.601 33.967 32.500 -0.223 0.000 1.107 173 K HN 0.186 nan 8.250 nan 0.000 0.432 174 K N 1.783 122.152 120.400 -0.052 0.000 2.258 174 K HA 0.201 4.520 4.320 -0.001 0.000 0.264 174 K C -0.820 175.672 176.600 -0.180 0.000 1.007 174 K CA -0.183 56.119 56.287 0.025 0.000 0.941 174 K CB 0.407 32.965 32.500 0.097 0.000 0.966 174 K HN 0.134 nan 8.250 nan 0.000 0.480 175 F N 2.106 122.062 119.950 0.010 0.000 2.410 175 F HA 0.234 4.761 4.527 -0.000 0.000 0.348 175 F C -1.724 174.078 175.800 0.003 0.000 1.106 175 F CA -2.413 55.569 58.000 -0.031 0.000 1.163 175 F CB 0.860 39.825 39.000 -0.057 0.000 1.129 175 F HN 0.454 nan 8.300 nan 0.000 0.516 176 P HA 0.026 nan 4.420 nan 0.000 0.270 176 P C 0.266 177.624 177.300 0.097 0.000 1.242 176 P CA 0.158 63.309 63.100 0.086 0.000 0.768 176 P CB 0.738 32.467 31.700 0.047 0.000 0.820 177 E N 2.184 122.433 120.200 0.082 0.000 2.147 177 E HA -0.204 4.146 4.350 -0.001 0.000 0.199 177 E C 1.742 178.369 176.600 0.046 0.000 1.005 177 E CA 2.092 58.531 56.400 0.064 0.000 0.810 177 E CB -0.293 29.436 29.700 0.049 0.000 0.736 177 E HN 0.588 nan 8.360 nan 0.000 0.460 178 S N 0.550 116.274 115.700 0.040 0.000 2.474 178 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 178 S C 1.681 176.299 174.600 0.029 0.000 0.997 178 S CA 0.964 59.181 58.200 0.029 0.000 0.949 178 S CB 0.085 63.300 63.200 0.023 0.000 0.766 178 S HN 0.067 nan 8.310 nan 0.000 0.517 179 E N 1.199 121.423 120.200 0.040 0.000 2.472 179 E HA 0.218 4.568 4.350 -0.001 0.000 0.196 179 E C -0.181 176.439 176.600 0.034 0.000 1.033 179 E CA 0.048 56.472 56.400 0.039 0.000 0.886 179 E CB 0.156 29.886 29.700 0.050 0.000 0.944 179 E HN 0.421 nan 8.360 nan 0.000 0.492 180 T N 1.937 116.510 114.554 0.030 0.000 2.888 180 T HA 0.276 4.626 4.350 -0.001 0.000 0.301 180 T C -0.186 174.522 174.700 0.012 0.000 1.001 180 T CA 0.108 62.213 62.100 0.009 0.000 1.147 180 T CB 0.423 69.293 68.868 0.002 0.000 0.931 180 T HN 0.045 nan 8.240 nan 0.000 0.541 181 K N 1.371 121.778 120.400 0.011 0.000 2.533 181 K HA 0.519 4.838 4.320 -0.001 0.000 0.272 181 K C -1.016 175.599 176.600 0.026 0.000 0.985 181 K CA -1.036 55.262 56.287 0.018 0.000 0.876 181 K CB 1.323 33.834 32.500 0.019 0.000 1.452 181 K HN 0.355 nan 8.250 nan 0.000 0.439 182 E N 0.941 121.160 120.200 0.031 0.000 2.290 182 E HA 0.251 4.601 4.350 -0.001 0.000 0.277 182 E C -0.998 175.632 176.600 0.050 0.000 1.035 182 E CA -0.413 56.013 56.400 0.043 0.000 0.873 182 E CB 0.574 30.297 29.700 0.040 0.000 1.029 182 E HN 0.553 nan 8.360 nan 0.000 0.419 183 C N 5.157 124.499 119.300 0.071 0.000 3.090 183 C HA 0.501 4.961 4.460 -0.001 0.000 0.305 183 C C -2.546 172.512 174.990 0.113 0.000 1.292 183 C CA -1.410 57.655 59.018 0.079 0.000 1.482 183 C CB 1.960 29.744 27.740 0.074 0.000 1.897 183 C HN 0.647 nan 8.230 nan 0.000 0.469 184 P HA 0.201 nan 4.420 nan 0.000 0.276 184 P C -1.039 176.369 177.300 0.180 0.000 1.253 184 P CA 0.124 63.300 63.100 0.126 0.000 0.766 184 P CB 0.252 31.997 31.700 0.075 0.000 0.845 185 F N 4.874 124.881 119.950 0.096 0.000 2.424 185 F HA 0.322 4.848 4.527 -0.001 0.000 0.356 185 F C 0.752 176.623 175.800 0.118 0.000 1.110 185 F CA -0.756 57.326 58.000 0.137 0.000 1.161 185 F CB 0.891 40.002 39.000 0.185 0.000 1.115 185 F HN 0.153 nan 8.300 nan 0.000 0.507 186 R N 7.116 127.433 120.500 -0.306 0.000 2.288 186 R HA 0.189 4.528 4.340 -0.001 0.000 0.330 186 R C 0.938 177.180 176.300 -0.096 0.000 1.069 186 R CA -0.084 55.922 56.100 -0.156 0.000 0.941 186 R CB 0.360 30.557 30.300 -0.172 0.000 0.998 186 R HN 0.846 nan 8.270 nan 0.000 0.452 187 L N 2.224 123.521 121.223 0.124 0.000 2.217 187 L HA -0.037 4.302 4.340 -0.001 0.000 0.211 187 L C 0.271 177.204 176.870 0.105 0.000 1.107 187 L CA 0.829 55.787 54.840 0.197 0.000 0.783 187 L CB -0.472 41.683 42.059 0.160 0.000 0.919 187 L HN 0.784 nan 8.230 nan 0.000 0.442 188 N N -3.374 115.354 118.700 0.047 0.000 3.427 188 N HA 0.051 4.790 4.740 -0.001 0.000 0.313 188 N C -0.185 175.319 175.510 -0.010 0.000 1.491 188 N CA -0.812 52.252 53.050 0.024 0.000 0.870 188 N CB 0.330 38.835 38.487 0.030 0.000 1.763 188 N HN -0.353 nan 8.380 nan 0.000 0.502 189 K N -1.050 119.342 120.400 -0.014 0.000 2.360 189 K HA -0.040 4.279 4.320 -0.001 0.000 0.201 189 K C 0.562 177.150 176.600 -0.021 0.000 1.046 189 K CA 2.038 58.308 56.287 -0.028 0.000 0.945 189 K CB -0.274 32.213 32.500 -0.022 0.000 0.750 189 K HN 0.745 nan 8.250 nan 0.000 0.464 190 T N -3.122 111.428 114.554 -0.007 0.000 3.028 190 T HA 0.098 4.448 4.350 -0.001 0.000 0.250 190 T C 0.438 175.142 174.700 0.007 0.000 0.979 190 T CA -0.442 61.657 62.100 -0.002 0.000 1.004 190 T CB 0.323 69.191 68.868 0.001 0.000 1.120 190 T HN -0.182 nan 8.240 nan 0.000 0.482 191 D N 1.361 121.771 120.400 0.017 0.000 2.332 191 D HA 0.699 5.339 4.640 -0.001 0.000 0.252 191 D C -0.649 175.681 176.300 0.050 0.000 1.050 191 D CA 0.062 54.081 54.000 0.032 0.000 0.970 191 D CB 1.877 42.699 40.800 0.037 0.000 1.141 191 D HN 0.119 nan 8.370 nan 0.000 0.485 192 T N 0.568 115.162 114.554 0.065 0.000 2.889 192 T HA 0.442 4.791 4.350 -0.001 0.000 0.315 192 T C -1.099 173.667 174.700 0.109 0.000 1.291 192 T CA -0.680 61.476 62.100 0.095 0.000 1.028 192 T CB 2.240 71.148 68.868 0.066 0.000 1.235 192 T HN 0.200 nan 8.240 nan 0.000 0.491 193 K N 2.023 122.519 120.400 0.160 0.000 2.542 193 K HA 0.543 4.862 4.320 -0.001 0.000 0.259 193 K C -2.999 173.697 176.600 0.159 0.000 0.932 193 K CA -2.216 54.150 56.287 0.132 0.000 0.820 193 K CB 2.267 34.833 32.500 0.108 0.000 1.345 193 K HN 0.234 nan 8.250 nan 0.000 0.432 194 P HA 0.113 nan 4.420 nan 0.000 0.276 194 P C -1.094 176.281 177.300 0.124 0.000 1.230 194 P CA -0.476 62.691 63.100 0.112 0.000 0.776 194 P CB 0.817 32.561 31.700 0.073 0.000 0.888 195 V N 0.913 120.916 119.914 0.148 0.000 3.040 195 V HA 0.415 4.535 4.120 -0.001 0.000 0.312 195 V C -0.327 175.828 176.094 0.102 0.000 1.115 195 V CA -1.028 61.357 62.300 0.142 0.000 0.998 195 V CB 2.041 33.992 31.823 0.214 0.000 1.042 195 V HN 0.254 nan 8.190 nan 0.000 0.433 196 Q N 2.089 121.935 119.800 0.076 0.000 2.389 196 Q HA 0.425 4.764 4.340 -0.001 0.000 0.244 196 Q C -0.780 175.232 176.000 0.020 0.000 1.056 196 Q CA -0.231 55.597 55.803 0.041 0.000 0.908 196 Q CB 1.257 30.011 28.738 0.026 0.000 1.273 196 Q HN 0.751 nan 8.270 nan 0.000 0.471 197 M N 3.406 123.016 119.600 0.016 0.000 2.105 197 M HA 0.261 4.740 4.480 -0.001 0.000 0.350 197 M C -0.496 175.758 176.300 -0.077 0.000 1.308 197 M CA 0.276 55.564 55.300 -0.020 0.000 1.108 197 M CB 0.550 33.159 32.600 0.015 0.000 1.622 197 M HN 0.475 nan 8.290 nan 0.000 0.468 198 M N 3.985 123.468 119.600 -0.195 0.000 2.250 198 M HA 0.290 4.770 4.480 -0.001 0.000 0.344 198 M C -0.612 175.581 176.300 -0.178 0.000 1.150 198 M CA 0.283 55.410 55.300 -0.289 0.000 1.147 198 M CB 0.589 32.745 32.600 -0.740 0.000 1.498 198 M HN 0.611 nan 8.290 nan 0.000 0.461 199 N N 3.427 122.164 118.700 0.062 0.000 2.454 199 N HA 0.673 5.412 4.740 -0.001 0.000 0.291 199 N C -1.272 174.374 175.510 0.225 0.000 1.079 199 N CA -0.655 52.478 53.050 0.138 0.000 0.893 199 N CB 1.895 40.415 38.487 0.054 0.000 1.512 199 N HN 0.662 nan 8.380 nan 0.000 0.497 200 M N -1.012 118.698 119.600 0.184 0.000 2.721 200 M HA 0.565 5.044 4.480 -0.001 0.000 0.271 200 M C -1.841 174.465 176.300 0.010 0.000 1.259 200 M CA -0.740 54.586 55.300 0.045 0.000 0.835 200 M CB 2.661 35.189 32.600 -0.120 0.000 1.689 200 M HN 0.242 nan 8.290 nan 0.000 0.470 201 E N 1.083 121.267 120.200 -0.027 0.000 2.220 201 E HA 0.758 5.107 4.350 -0.001 0.000 0.256 201 E C -1.868 174.689 176.600 -0.071 0.000 0.881 201 E CA -0.421 55.962 56.400 -0.028 0.000 0.766 201 E CB 1.908 31.588 29.700 -0.033 0.000 1.187 201 E HN 0.841 nan 8.360 nan 0.000 0.419 202 A N 2.862 125.646 122.820 -0.059 0.000 2.567 202 A HA 0.592 4.912 4.320 -0.001 0.000 0.289 202 A C -0.770 176.620 177.584 -0.324 0.000 1.177 202 A CA -0.633 51.257 52.037 -0.244 0.000 0.694 202 A CB 1.997 20.741 19.000 -0.427 0.000 1.292 202 A HN 0.397 nan 8.150 nan 0.000 0.425 203 T N 0.842 115.078 114.554 -0.531 0.000 2.771 203 T HA 0.641 4.991 4.350 -0.001 0.000 0.291 203 T C -1.506 172.760 174.700 -0.724 0.000 0.954 203 T CA 0.547 62.395 62.100 -0.420 0.000 1.045 203 T CB -0.716 67.986 68.868 -0.277 0.000 0.917 203 T HN 0.311 nan 8.240 nan 0.000 0.484 204 F N 1.349 121.234 119.950 -0.109 0.000 2.601 204 F HA 0.369 4.896 4.527 -0.000 0.000 0.309 204 F C 0.199 175.961 175.800 -0.063 0.000 1.089 204 F CA -1.137 56.798 58.000 -0.110 0.000 0.940 204 F CB 1.000 39.911 39.000 -0.150 0.000 1.273 204 F HN 0.371 nan 8.300 nan 0.000 0.450 205 C N 3.773 123.164 119.300 0.151 0.000 2.657 205 C HA 0.497 4.957 4.460 -0.001 0.000 0.404 205 C C 0.273 175.334 174.990 0.119 0.000 1.369 205 C CA -0.150 58.936 59.018 0.114 0.000 1.665 205 C CB -1.331 26.471 27.740 0.103 0.000 2.453 205 C HN 0.733 nan 8.230 nan 0.000 0.599 206 M N 3.865 123.535 119.600 0.117 0.000 2.550 206 M HA 0.703 5.182 4.480 -0.001 0.000 0.292 206 M C -0.287 176.083 176.300 0.116 0.000 1.221 206 M CA -0.055 55.308 55.300 0.104 0.000 0.873 206 M CB 2.155 34.805 32.600 0.082 0.000 1.727 206 M HN 0.700 nan 8.290 nan 0.000 0.459 207 G N 2.042 110.905 108.800 0.105 0.000 2.659 207 G HA2 0.586 4.545 3.960 -0.001 0.000 0.296 207 G HA3 0.586 4.545 3.960 -0.001 0.000 0.296 207 G C -2.226 172.713 174.900 0.064 0.000 1.369 207 G CA -0.804 44.351 45.100 0.093 0.000 0.937 207 G HN 0.871 nan 8.290 nan 0.000 0.485 208 N N 1.002 119.728 118.700 0.043 0.000 2.500 208 N HA 0.223 4.963 4.740 -0.001 0.000 0.291 208 N C -0.835 174.663 175.510 -0.020 0.000 1.092 208 N CA -0.757 52.298 53.050 0.007 0.000 0.890 208 N CB 2.281 40.776 38.487 0.013 0.000 1.466 208 N HN 0.256 nan 8.380 nan 0.000 0.507 209 I N 2.428 122.954 120.570 -0.072 0.000 2.436 209 I HA -0.013 4.157 4.170 -0.001 0.000 0.289 209 I C 1.547 177.606 176.117 -0.096 0.000 1.083 209 I CA -0.205 61.033 61.300 -0.104 0.000 1.372 209 I CB 0.265 38.113 38.000 -0.253 0.000 1.408 209 I HN 0.671 nan 8.210 nan 0.000 0.516 210 D N 4.792 125.161 120.400 -0.052 0.000 2.123 210 D HA -0.208 4.432 4.640 -0.001 0.000 0.196 210 D C 1.617 177.888 176.300 -0.049 0.000 0.992 210 D CA 1.690 55.667 54.000 -0.039 0.000 0.833 210 D CB -0.121 40.668 40.800 -0.018 0.000 0.954 210 D HN 0.596 nan 8.370 nan 0.000 0.455 211 S N 1.265 116.934 115.700 -0.052 0.000 2.345 211 S HA -0.128 4.342 4.470 -0.001 0.000 0.220 211 S C 2.187 176.741 174.600 -0.077 0.000 1.031 211 S CA 0.520 58.696 58.200 -0.040 0.000 0.996 211 S CB -0.607 62.591 63.200 -0.003 0.000 0.882 211 S HN 0.110 nan 8.310 nan 0.000 0.445 212 I N 2.699 123.165 120.570 -0.172 0.000 2.830 212 I HA 0.070 4.239 4.170 -0.001 0.000 0.263 212 I C 1.286 177.295 176.117 -0.181 0.000 1.230 212 I CA 0.284 61.430 61.300 -0.256 0.000 1.480 212 I CB -1.062 36.550 38.000 -0.646 0.000 1.095 212 I HN 0.493 nan 8.210 nan 0.000 0.455 213 N N -0.407 118.211 118.700 -0.136 0.000 2.747 213 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 213 N C -0.433 175.032 175.510 -0.077 0.000 1.107 213 N CA 0.121 53.123 53.050 -0.079 0.000 0.707 213 N CB -1.069 37.392 38.487 -0.042 0.000 1.054 213 N HN 0.332 nan 8.380 nan 0.000 0.555 214 C N 0.828 120.046 119.300 -0.136 0.000 2.376 214 C HA 0.467 4.926 4.460 -0.001 0.000 0.335 214 C C 0.289 175.237 174.990 -0.070 0.000 1.229 214 C CA -0.544 58.407 59.018 -0.111 0.000 1.867 214 C CB 1.400 29.014 27.740 -0.210 0.000 2.319 214 C HN 0.172 nan 8.230 nan 0.000 0.515 215 K N 3.335 123.722 120.400 -0.022 0.000 2.185 215 K HA 0.698 5.018 4.320 -0.001 0.000 0.269 215 K C -1.241 175.367 176.600 0.013 0.000 0.987 215 K CA -0.114 56.170 56.287 -0.005 0.000 0.865 215 K CB 1.222 33.719 32.500 -0.005 0.000 1.090 215 K HN 0.498 nan 8.250 nan 0.000 0.450 216 I N 3.813 124.409 120.570 0.043 0.000 2.436 216 I HA 0.439 4.609 4.170 -0.001 0.000 0.289 216 I C -0.559 175.607 176.117 0.082 0.000 1.010 216 I CA -0.599 60.761 61.300 0.100 0.000 1.098 216 I CB 1.611 39.715 38.000 0.174 0.000 1.266 216 I HN 0.502 nan 8.210 nan 0.000 0.434 217 I N 4.670 125.264 120.570 0.041 0.000 2.608 217 I HA 0.384 4.554 4.170 -0.001 0.000 0.295 217 I C -0.620 175.422 176.117 -0.125 0.000 1.049 217 I CA -0.475 60.793 61.300 -0.053 0.000 1.063 217 I CB 2.142 40.025 38.000 -0.194 0.000 1.248 217 I HN 0.664 nan 8.210 nan 0.000 0.424 218 E N 7.579 127.666 120.200 -0.189 0.000 2.146 218 E HA 0.384 4.734 4.350 -0.001 0.000 0.282 218 E C -1.613 174.786 176.600 -0.335 0.000 0.989 218 E CA -0.585 55.532 56.400 -0.472 0.000 0.799 218 E CB 1.056 30.513 29.700 -0.405 0.000 1.088 218 E HN 0.537 nan 8.360 nan 0.000 0.397 219 L N 7.246 128.233 121.223 -0.395 0.000 2.356 219 L HA 0.390 4.729 4.340 -0.001 0.000 0.264 219 L C -2.318 174.468 176.870 -0.140 0.000 1.029 219 L CA -2.221 52.413 54.840 -0.342 0.000 0.897 219 L CB 1.146 42.858 42.059 -0.578 0.000 1.256 219 L HN 0.358 nan 8.230 nan 0.000 0.444 220 P HA 0.136 nan 4.420 nan 0.000 0.271 220 P C -0.555 176.816 177.300 0.117 0.000 1.216 220 P CA 0.127 63.277 63.100 0.084 0.000 0.776 220 P CB 0.492 32.258 31.700 0.110 0.000 0.881 221 F N -0.026 120.114 119.950 0.316 0.000 2.362 221 F HA 0.267 4.794 4.527 -0.001 0.000 0.311 221 F C 1.594 177.544 175.800 0.250 0.000 1.161 221 F CA -0.411 57.728 58.000 0.233 0.000 1.085 221 F CB 0.275 39.317 39.000 0.071 0.000 1.311 221 F HN 0.245 nan 8.300 nan 0.000 0.524 222 Q N 1.048 121.103 119.800 0.425 0.000 2.283 222 Q HA -0.054 4.285 4.340 -0.001 0.000 0.301 222 Q C -0.030 176.188 176.000 0.363 0.000 1.063 222 Q CA 0.429 56.450 55.803 0.362 0.000 0.952 222 Q CB 0.007 28.958 28.738 0.355 0.000 1.166 222 Q HN 0.656 nan 8.270 nan 0.000 0.381 223 N N 2.897 121.673 118.700 0.126 0.000 2.753 223 N HA -0.242 4.497 4.740 -0.001 0.000 0.251 223 N C -0.891 174.458 175.510 -0.268 0.000 1.097 223 N CA 1.566 54.548 53.050 -0.113 0.000 0.786 223 N CB -0.777 37.569 38.487 -0.235 0.000 1.137 223 N HN 0.851 nan 8.380 nan 0.000 0.566 224 K N -2.379 118.020 120.400 -0.001 0.000 3.274 224 K HA -0.280 4.040 4.320 -0.001 0.000 0.300 224 K C 0.475 177.119 176.600 0.075 0.000 1.230 224 K CA 1.248 57.565 56.287 0.049 0.000 0.884 224 K CB -1.148 31.350 32.500 -0.003 0.000 1.242 224 K HN 0.512 nan 8.250 nan 0.000 0.467 225 H N -0.253 118.999 119.070 0.305 0.000 2.357 225 H HA 0.056 4.612 4.556 -0.001 0.000 0.301 225 H C 1.025 176.545 175.328 0.321 0.000 1.082 225 H CA 1.103 57.301 56.048 0.251 0.000 1.342 225 H CB 0.163 30.026 29.762 0.168 0.000 1.389 225 H HN 0.197 nan 8.280 nan 0.000 0.511 226 L N 0.013 121.599 121.223 0.604 0.000 2.370 226 L HA 0.406 4.746 4.340 -0.001 0.000 0.266 226 L C -0.207 177.043 176.870 0.634 0.000 1.002 226 L CA -0.517 54.641 54.840 0.529 0.000 0.818 226 L CB 2.558 44.845 42.059 0.380 0.000 1.325 226 L HN -0.155 nan 8.230 nan 0.000 0.418 227 S N 2.202 118.212 115.700 0.517 0.000 2.526 227 S HA 0.601 5.071 4.470 -0.001 0.000 0.293 227 S C -0.739 174.101 174.600 0.399 0.000 1.092 227 S CA -0.588 57.819 58.200 0.346 0.000 0.980 227 S CB 2.041 65.281 63.200 0.067 0.000 1.048 227 S HN 0.595 nan 8.310 nan 0.000 0.483 228 M N 3.678 123.430 119.600 0.253 0.000 2.209 228 M HA 0.537 5.017 4.480 -0.001 0.000 0.355 228 M C -1.930 174.341 176.300 -0.049 0.000 1.171 228 M CA -0.314 55.180 55.300 0.323 0.000 1.069 228 M CB 0.177 33.047 32.600 0.450 0.000 1.622 228 M HN 0.529 nan 8.290 nan 0.000 0.459 229 F N 5.978 126.071 119.950 0.237 0.000 2.411 229 F HA 0.500 5.027 4.527 -0.001 0.000 0.352 229 F C -0.263 175.652 175.800 0.192 0.000 1.123 229 F CA -0.464 57.630 58.000 0.157 0.000 1.044 229 F CB 1.003 40.072 39.000 0.116 0.000 1.135 229 F HN 0.424 nan 8.300 nan 0.000 0.461 230 I N 5.027 125.731 120.570 0.223 0.000 2.354 230 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 230 I C -0.783 175.433 176.117 0.165 0.000 0.989 230 I CA -0.677 60.726 61.300 0.173 0.000 1.188 230 I CB 1.657 39.585 38.000 -0.120 0.000 1.342 230 I HN 0.428 nan 8.210 nan 0.000 0.457 231 L N 7.558 128.927 121.223 0.244 0.000 2.313 231 L HA 0.367 4.706 4.340 -0.001 0.000 0.273 231 L C -0.748 176.231 176.870 0.180 0.000 1.028 231 L CA -0.379 54.580 54.840 0.198 0.000 0.871 231 L CB 1.216 43.419 42.059 0.240 0.000 1.242 231 L HN 0.420 nan 8.230 nan 0.000 0.434 232 L N 6.685 127.952 121.223 0.073 0.000 2.280 232 L HA 0.635 4.975 4.340 -0.001 0.000 0.287 232 L C -2.364 174.536 176.870 0.050 0.000 1.023 232 L CA -1.758 53.095 54.840 0.022 0.000 0.819 232 L CB 1.123 43.117 42.059 -0.108 0.000 1.212 232 L HN 0.192 nan 8.230 nan 0.000 0.420 233 P HA 0.133 nan 4.420 nan 0.000 0.268 233 P C -0.120 177.318 177.300 0.229 0.000 1.205 233 P CA -0.175 63.012 63.100 0.146 0.000 0.771 233 P CB 0.583 32.391 31.700 0.180 0.000 0.858 234 K N 0.781 121.247 120.400 0.109 0.000 2.097 234 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 234 K C 0.170 176.796 176.600 0.044 0.000 1.050 234 K CA 1.347 57.682 56.287 0.079 0.000 0.938 234 K CB -0.081 32.433 32.500 0.024 0.000 0.718 234 K HN 0.566 nan 8.250 nan 0.000 0.442 235 D N 0.220 120.628 120.400 0.013 0.000 2.269 235 D HA 0.200 4.840 4.640 -0.001 0.000 0.244 235 D C -0.466 175.747 176.300 -0.145 0.000 0.992 235 D CA -0.573 53.378 54.000 -0.080 0.000 0.894 235 D CB 2.313 43.085 40.800 -0.047 0.000 1.248 235 D HN -0.324 nan 8.370 nan 0.000 0.468 236 V N 1.473 121.233 119.914 -0.256 0.000 2.614 236 V HA 0.198 4.318 4.120 -0.001 0.000 0.291 236 V C 0.519 176.566 176.094 -0.078 0.000 1.049 236 V CA 0.094 62.250 62.300 -0.240 0.000 1.038 236 V CB 0.658 32.314 31.823 -0.278 0.000 0.980 236 V HN 0.551 nan 8.190 nan 0.000 0.481 237 E N 2.102 122.294 120.200 -0.013 0.000 2.383 237 E HA 0.478 4.827 4.350 -0.001 0.000 0.275 237 E C -1.694 174.922 176.600 0.027 0.000 0.918 237 E CA -1.090 55.319 56.400 0.015 0.000 0.764 237 E CB 1.757 31.481 29.700 0.039 0.000 1.252 237 E HN 0.490 nan 8.360 nan 0.000 0.449 238 D N 1.626 122.039 120.400 0.021 0.000 2.368 238 D HA -0.010 4.630 4.640 -0.001 0.000 0.240 238 D C 0.674 176.995 176.300 0.034 0.000 1.169 238 D CA 0.044 54.058 54.000 0.023 0.000 0.906 238 D CB 0.822 41.631 40.800 0.015 0.000 1.187 238 D HN 0.509 nan 8.370 nan 0.000 0.435 239 E N 0.291 120.511 120.200 0.032 0.000 2.038 239 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 239 E C 2.045 178.661 176.600 0.027 0.000 1.000 239 E CA 1.878 58.298 56.400 0.033 0.000 0.803 239 E CB -0.238 29.474 29.700 0.020 0.000 0.750 239 E HN 0.499 nan 8.360 nan 0.000 0.448 240 S N -0.093 115.617 115.700 0.017 0.000 2.383 240 S HA -0.222 4.248 4.470 -0.001 0.000 0.229 240 S C 2.073 176.686 174.600 0.021 0.000 1.030 240 S CA 1.706 59.914 58.200 0.013 0.000 1.002 240 S CB -0.925 62.279 63.200 0.007 0.000 0.829 240 S HN 0.198 nan 8.310 nan 0.000 0.467 241 T N 2.088 116.657 114.554 0.025 0.000 2.643 241 T HA 0.047 4.397 4.350 -0.001 0.000 0.264 241 T C 2.111 176.839 174.700 0.046 0.000 1.045 241 T CA 1.466 63.585 62.100 0.031 0.000 1.155 241 T CB -1.287 67.598 68.868 0.028 0.000 0.863 241 T HN 0.624 nan 8.240 nan 0.000 0.420 242 G N 1.605 110.439 108.800 0.057 0.000 2.422 242 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.218 242 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.218 242 G C 1.478 176.426 174.900 0.081 0.000 1.146 242 G CA 0.300 45.448 45.100 0.079 0.000 0.769 242 G HN 0.335 nan 8.290 nan 0.000 0.547 243 L N 0.342 121.599 121.223 0.056 0.000 2.083 243 L HA -0.011 4.328 4.340 -0.001 0.000 0.209 243 L C 2.782 179.676 176.870 0.041 0.000 1.083 243 L CA 1.279 56.142 54.840 0.039 0.000 0.752 243 L CB -0.641 41.424 42.059 0.009 0.000 0.899 243 L HN 0.262 nan 8.230 nan 0.000 0.433 244 E N 0.217 120.442 120.200 0.041 0.000 2.150 244 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 244 E C 2.100 178.737 176.600 0.063 0.000 0.985 244 E CA 0.786 57.210 56.400 0.041 0.000 0.814 244 E CB 0.175 29.895 29.700 0.033 0.000 0.752 244 E HN 0.488 nan 8.360 nan 0.000 0.466 245 K N 0.304 120.751 120.400 0.078 0.000 2.057 245 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 245 K C 2.300 178.986 176.600 0.144 0.000 1.050 245 K CA 0.685 57.034 56.287 0.102 0.000 0.935 245 K CB -0.108 32.449 32.500 0.095 0.000 0.715 245 K HN 0.118 nan 8.250 nan 0.000 0.439 246 I N 1.302 121.963 120.570 0.152 0.000 2.335 246 I HA -0.269 3.900 4.170 -0.001 0.000 0.251 246 I C 2.470 178.676 176.117 0.149 0.000 1.129 246 I CA 1.193 62.609 61.300 0.194 0.000 1.402 246 I CB -0.115 38.002 38.000 0.195 0.000 1.069 246 I HN 0.189 nan 8.210 nan 0.000 0.424 247 E N 1.138 121.394 120.200 0.094 0.000 2.158 247 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 247 E C 1.965 178.612 176.600 0.079 0.000 0.982 247 E CA 1.361 57.800 56.400 0.065 0.000 0.823 247 E CB 0.192 29.912 29.700 0.033 0.000 0.766 247 E HN 0.305 nan 8.360 nan 0.000 0.468 248 K N -0.628 119.829 120.400 0.095 0.000 2.306 248 K HA 0.138 4.458 4.320 -0.001 0.000 0.200 248 K C 2.276 178.957 176.600 0.134 0.000 1.083 248 K CA 0.286 56.630 56.287 0.095 0.000 0.959 248 K CB 0.027 32.574 32.500 0.078 0.000 0.994 248 K HN 0.117 nan 8.250 nan 0.000 0.492 249 Q N 0.819 120.727 119.800 0.180 0.000 2.020 249 Q HA -0.020 4.319 4.340 -0.001 0.000 0.198 249 Q C 0.580 176.792 176.000 0.355 0.000 0.974 249 Q CA 0.457 56.431 55.803 0.285 0.000 0.829 249 Q CB -0.021 28.893 28.738 0.294 0.000 0.894 249 Q HN 0.037 nan 8.270 nan 0.000 0.433 250 L N 2.480 123.894 121.223 0.319 0.000 2.462 250 L HA 0.049 4.389 4.340 -0.001 0.000 0.272 250 L C -0.473 176.458 176.870 0.102 0.000 1.166 250 L CA 0.482 55.467 54.840 0.242 0.000 0.880 250 L CB 0.127 42.365 42.059 0.300 0.000 1.142 250 L HN 0.293 nan 8.230 nan 0.000 0.473 251 N N 0.124 118.808 118.700 -0.027 0.000 3.020 251 N HA 0.334 5.073 4.740 -0.001 0.000 0.248 251 N C 0.331 175.773 175.510 -0.113 0.000 1.480 251 N CA -0.311 52.718 53.050 -0.035 0.000 0.874 251 N CB 0.560 39.030 38.487 -0.028 0.000 1.433 251 N HN 0.313 nan 8.380 nan 0.000 0.530 252 S N -0.095 115.556 115.700 -0.083 0.000 2.369 252 S HA -0.310 4.160 4.470 -0.001 0.000 0.225 252 S C 1.176 175.672 174.600 -0.173 0.000 1.043 252 S CA 1.692 59.825 58.200 -0.111 0.000 1.074 252 S CB -0.942 62.187 63.200 -0.119 0.000 0.962 252 S HN 0.704 nan 8.310 nan 0.000 0.433 253 E N 1.283 121.380 120.200 -0.171 0.000 2.085 253 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 253 E C 2.414 178.814 176.600 -0.334 0.000 0.994 253 E CA 1.385 57.669 56.400 -0.193 0.000 0.801 253 E CB -0.292 29.328 29.700 -0.134 0.000 0.743 253 E HN 0.561 nan 8.360 nan 0.000 0.453 254 S N 0.851 116.262 115.700 -0.482 0.000 2.368 254 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 254 S C 1.896 175.710 174.600 -1.309 0.000 1.029 254 S CA 0.574 58.154 58.200 -1.033 0.000 0.988 254 S CB -0.194 62.317 63.200 -1.149 0.000 0.838 254 S HN 0.125 nan 8.310 nan 0.000 0.462 255 L N 1.703 122.473 121.223 -0.755 0.000 2.042 255 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 255 L C 2.433 179.095 176.870 -0.347 0.000 1.076 255 L CA 1.860 56.437 54.840 -0.438 0.000 0.749 255 L CB -1.081 40.837 42.059 -0.234 0.000 0.893 255 L HN 0.273 nan 8.230 nan 0.000 0.432 256 S N -1.353 114.156 115.700 -0.319 0.000 2.359 256 S HA -0.295 4.175 4.470 -0.001 0.000 0.224 256 S C 2.042 176.514 174.600 -0.214 0.000 1.035 256 S CA 1.727 59.783 58.200 -0.240 0.000 1.018 256 S CB -0.270 62.819 63.200 -0.185 0.000 0.876 256 S HN 0.656 nan 8.310 nan 0.000 0.448 257 Q N -0.207 119.431 119.800 -0.269 0.000 2.083 257 Q HA -0.010 4.330 4.340 -0.001 0.000 0.198 257 Q C 1.614 177.629 176.000 0.024 0.000 0.969 257 Q CA 1.666 57.380 55.803 -0.148 0.000 0.838 257 Q CB -0.381 28.254 28.738 -0.172 0.000 0.900 257 Q HN 0.718 nan 8.270 nan 0.000 0.436 258 W N -0.655 120.628 121.300 -0.028 0.000 2.800 258 W HA 0.158 4.817 4.660 -0.001 0.000 0.249 258 W C 1.150 177.655 176.519 -0.023 0.000 1.294 258 W CA 0.772 58.113 57.345 -0.007 0.000 1.402 258 W CB -0.617 28.850 29.460 0.012 0.000 1.126 258 W HN 0.119 nan 8.180 nan 0.000 0.652 259 T N -0.693 113.891 114.554 0.051 0.000 3.044 259 T HA 0.021 4.371 4.350 -0.001 0.000 0.260 259 T C 0.340 174.888 174.700 -0.254 0.000 1.019 259 T CA -0.303 61.687 62.100 -0.184 0.000 0.921 259 T CB -0.144 68.468 68.868 -0.427 0.000 1.053 259 T HN 0.016 nan 8.240 nan 0.000 0.533 260 N N 2.485 121.138 118.700 -0.080 0.000 2.416 260 N HA 0.077 4.816 4.740 -0.001 0.000 0.265 260 N C -2.069 173.494 175.510 0.087 0.000 1.195 260 N CA -1.642 51.395 53.050 -0.021 0.000 0.943 260 N CB 1.221 39.702 38.487 -0.010 0.000 1.115 260 N HN -0.045 nan 8.380 nan 0.000 0.481 261 P HA -0.106 nan 4.420 nan 0.000 0.228 261 P C 0.462 177.834 177.300 0.120 0.000 1.151 261 P CA 0.827 64.044 63.100 0.195 0.000 0.770 261 P CB 0.187 32.026 31.700 0.232 0.000 0.786 262 S N -3.065 112.686 115.700 0.086 0.000 2.527 262 S HA -0.013 4.456 4.470 -0.001 0.000 0.222 262 S C 1.691 176.328 174.600 0.062 0.000 0.985 262 S CA 0.807 59.045 58.200 0.063 0.000 0.921 262 S CB -1.358 61.869 63.200 0.045 0.000 0.772 262 S HN 0.069 nan 8.310 nan 0.000 0.529 263 T N 2.399 116.999 114.554 0.075 0.000 2.995 263 T HA 0.242 4.592 4.350 -0.001 0.000 0.269 263 T C 0.672 175.423 174.700 0.084 0.000 1.091 263 T CA 0.767 62.916 62.100 0.081 0.000 1.128 263 T CB -0.322 68.609 68.868 0.104 0.000 0.891 263 T HN 0.426 nan 8.240 nan 0.000 0.492 264 M N 0.483 120.143 119.600 0.099 0.000 2.368 264 M HA 0.598 5.078 4.480 -0.001 0.000 0.311 264 M C -0.015 176.335 176.300 0.083 0.000 1.168 264 M CA -0.756 54.606 55.300 0.104 0.000 1.044 264 M CB 1.168 33.850 32.600 0.137 0.000 1.506 264 M HN 0.025 nan 8.290 nan 0.000 0.475 265 A N 0.958 123.831 122.820 0.088 0.000 2.350 265 A HA 0.510 4.829 4.320 -0.001 0.000 0.318 265 A C -0.883 176.763 177.584 0.103 0.000 1.132 265 A CA -0.858 51.228 52.037 0.082 0.000 0.811 265 A CB 0.938 19.976 19.000 0.063 0.000 1.313 265 A HN 0.868 nan 8.150 nan 0.000 0.454 266 N N 0.354 119.106 118.700 0.087 0.000 2.458 266 N HA 0.474 5.213 4.740 -0.001 0.000 0.270 266 N C -0.576 174.989 175.510 0.092 0.000 1.102 266 N CA 0.313 53.404 53.050 0.067 0.000 0.967 266 N CB 0.966 39.471 38.487 0.029 0.000 1.078 266 N HN 0.797 nan 8.380 nan 0.000 0.471 267 A N 2.957 125.810 122.820 0.054 0.000 2.449 267 A HA 0.294 4.613 4.320 -0.001 0.000 0.302 267 A C -0.627 176.927 177.584 -0.050 0.000 1.048 267 A CA -0.767 51.265 52.037 -0.008 0.000 0.708 267 A CB 1.315 20.291 19.000 -0.039 0.000 1.274 267 A HN 0.631 nan 8.150 nan 0.000 0.410 268 K N 1.662 122.004 120.400 -0.096 0.000 2.278 268 K HA 0.424 4.743 4.320 -0.001 0.000 0.289 268 K C -0.485 176.070 176.600 -0.075 0.000 1.080 268 K CA 0.041 56.275 56.287 -0.089 0.000 0.934 268 K CB -0.248 32.197 32.500 -0.092 0.000 1.093 268 K HN 0.595 nan 8.250 nan 0.000 0.459 269 V N 1.950 121.863 119.914 -0.000 0.000 2.472 269 V HA 0.356 4.475 4.120 -0.001 0.000 0.290 269 V C 0.076 176.176 176.094 0.010 0.000 1.037 269 V CA -1.048 61.256 62.300 0.006 0.000 0.908 269 V CB 1.390 33.237 31.823 0.040 0.000 0.985 269 V HN 0.605 nan 8.190 nan 0.000 0.454 270 K N 3.592 123.979 120.400 -0.022 0.000 2.171 270 K HA 0.370 4.689 4.320 -0.001 0.000 0.274 270 K C -0.823 175.765 176.600 -0.021 0.000 1.110 270 K CA -0.485 55.792 56.287 -0.016 0.000 0.952 270 K CB 0.263 32.749 32.500 -0.023 0.000 1.309 270 K HN 0.680 nan 8.250 nan 0.000 0.414 271 L N 3.267 124.487 121.223 -0.005 0.000 2.289 271 L HA 0.339 4.678 4.340 -0.001 0.000 0.285 271 L C -1.100 175.772 176.870 0.004 0.000 1.049 271 L CA 0.329 55.148 54.840 -0.036 0.000 0.804 271 L CB 1.651 43.664 42.059 -0.076 0.000 1.195 271 L HN 0.479 nan 8.230 nan 0.000 0.428 272 S N 6.530 122.190 115.700 -0.067 0.000 2.707 272 S HA 0.715 5.184 4.470 -0.001 0.000 0.303 272 S C -0.859 173.634 174.600 -0.178 0.000 1.132 272 S CA -0.599 57.549 58.200 -0.086 0.000 1.046 272 S CB 1.308 64.477 63.200 -0.052 0.000 1.004 272 S HN 0.373 nan 8.310 nan 0.000 0.483 273 I N 4.129 124.540 120.570 -0.265 0.000 2.582 273 I HA 0.480 4.649 4.170 -0.001 0.000 0.292 273 I C -2.565 173.404 176.117 -0.247 0.000 1.066 273 I CA -2.645 58.459 61.300 -0.327 0.000 1.053 273 I CB 2.130 39.858 38.000 -0.454 0.000 1.241 273 I HN 0.313 nan 8.210 nan 0.000 0.421 274 P HA 0.108 nan 4.420 nan 0.000 0.271 274 P C -0.619 176.687 177.300 0.011 0.000 1.216 274 P CA -0.458 62.594 63.100 -0.079 0.000 0.776 274 P CB 0.906 32.451 31.700 -0.258 0.000 0.881 275 K N 3.965 124.366 120.400 0.001 0.000 2.316 275 K HA 0.339 4.658 4.320 -0.001 0.000 0.289 275 K C -0.819 175.859 176.600 0.130 0.000 1.070 275 K CA -0.358 55.930 56.287 0.003 0.000 0.928 275 K CB -0.348 32.132 32.500 -0.034 0.000 1.039 275 K HN 0.446 nan 8.250 nan 0.000 0.480 276 F N 1.313 121.214 119.950 -0.081 0.000 2.619 276 F HA 0.474 5.000 4.527 -0.001 0.000 0.308 276 F C -1.584 174.215 175.800 -0.001 0.000 1.097 276 F CA -1.143 56.855 58.000 -0.002 0.000 0.953 276 F CB 1.434 40.467 39.000 0.055 0.000 1.287 276 F HN 0.297 nan 8.300 nan 0.000 0.446 277 K N 3.629 124.106 120.400 0.130 0.000 2.535 277 K HA 0.689 5.009 4.320 -0.001 0.000 0.253 277 K C -2.255 174.443 176.600 0.164 0.000 0.953 277 K CA -0.598 55.702 56.287 0.022 0.000 0.863 277 K CB 1.892 34.372 32.500 -0.034 0.000 1.111 277 K HN 0.750 nan 8.250 nan 0.000 0.431 278 V N 3.722 123.762 119.914 0.210 0.000 2.448 278 V HA 0.348 4.468 4.120 -0.001 0.000 0.295 278 V C -0.695 175.513 176.094 0.190 0.000 1.025 278 V CA -0.726 61.723 62.300 0.248 0.000 0.859 278 V CB 1.585 33.643 31.823 0.393 0.000 0.988 278 V HN 0.805 nan 8.190 nan 0.000 0.431 279 E N 4.568 124.868 120.200 0.167 0.000 2.191 279 E HA 0.545 4.894 4.350 -0.001 0.000 0.263 279 E C -1.252 175.459 176.600 0.185 0.000 0.881 279 E CA -0.767 55.747 56.400 0.190 0.000 0.757 279 E CB 1.228 31.027 29.700 0.165 0.000 1.147 279 E HN 0.467 nan 8.360 nan 0.000 0.414 280 K N 4.272 124.802 120.400 0.216 0.000 2.468 280 K HA 0.372 4.691 4.320 -0.001 0.000 0.252 280 K C -0.947 175.759 176.600 0.177 0.000 0.932 280 K CA -0.765 55.631 56.287 0.181 0.000 0.794 280 K CB 2.162 34.779 32.500 0.195 0.000 1.241 280 K HN 0.687 nan 8.250 nan 0.000 0.428 281 M N 4.910 124.584 119.600 0.124 0.000 2.383 281 M HA 0.551 5.030 4.480 -0.001 0.000 0.325 281 M C -1.052 175.300 176.300 0.085 0.000 1.092 281 M CA -0.746 54.616 55.300 0.104 0.000 0.961 281 M CB 1.206 33.842 32.600 0.060 0.000 1.672 281 M HN 0.689 nan 8.290 nan 0.000 0.438 282 I N 0.294 120.926 120.570 0.103 0.000 2.892 282 I HA 0.626 4.795 4.170 -0.001 0.000 0.306 282 I C -1.349 174.786 176.117 0.031 0.000 1.078 282 I CA -0.777 60.545 61.300 0.037 0.000 1.032 282 I CB 2.160 40.153 38.000 -0.013 0.000 1.229 282 I HN 0.578 nan 8.210 nan 0.000 0.435 283 D N 4.805 125.194 120.400 -0.019 0.000 2.477 283 D HA 0.421 5.060 4.640 -0.001 0.000 0.239 283 D C -1.875 174.387 176.300 -0.064 0.000 1.102 283 D CA -2.223 51.760 54.000 -0.028 0.000 0.901 283 D CB 1.516 42.286 40.800 -0.049 0.000 1.026 283 D HN 0.330 nan 8.370 nan 0.000 0.515 284 P HA -0.078 nan 4.420 nan 0.000 0.225 284 P C 1.324 178.585 177.300 -0.064 0.000 1.148 284 P CA 0.524 63.590 63.100 -0.057 0.000 0.779 284 P CB 0.358 32.065 31.700 0.011 0.000 0.780 285 K N 0.616 120.936 120.400 -0.133 0.000 2.052 285 K HA -0.261 4.059 4.320 -0.001 0.000 0.215 285 K C 1.940 178.320 176.600 -0.367 0.000 1.053 285 K CA 2.015 58.048 56.287 -0.424 0.000 0.934 285 K CB -0.710 31.413 32.500 -0.629 0.000 0.717 285 K HN 0.041 nan 8.250 nan 0.000 0.450 286 A N 0.593 123.260 122.820 -0.254 0.000 1.877 286 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 286 A C 2.486 179.989 177.584 -0.136 0.000 1.186 286 A CA 1.801 53.723 52.037 -0.192 0.000 0.620 286 A CB -0.987 17.921 19.000 -0.154 0.000 0.822 286 A HN 0.617 nan 8.150 nan 0.000 0.443 287 C N -0.975 118.249 119.300 -0.127 0.000 2.440 287 C HA 0.036 4.495 4.460 -0.001 0.000 0.278 287 C C 2.642 177.599 174.990 -0.055 0.000 1.295 287 C CA 0.821 59.769 59.018 -0.117 0.000 1.738 287 C CB -1.487 26.148 27.740 -0.174 0.000 1.987 287 C HN 0.621 nan 8.230 nan 0.000 0.492 288 L N 0.650 121.878 121.223 0.007 0.000 2.046 288 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 288 L C 2.621 179.569 176.870 0.130 0.000 1.077 288 L CA 1.629 56.549 54.840 0.133 0.000 0.747 288 L CB -0.713 41.516 42.059 0.284 0.000 0.896 288 L HN 0.418 nan 8.230 nan 0.000 0.432 289 E N -0.066 120.188 120.200 0.089 0.000 2.160 289 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 289 E C 1.801 178.409 176.600 0.013 0.000 0.991 289 E CA 1.014 57.454 56.400 0.067 0.000 0.810 289 E CB -0.128 29.563 29.700 -0.016 0.000 0.742 289 E HN 0.479 nan 8.360 nan 0.000 0.466 290 N N 0.296 118.987 118.700 -0.015 0.000 2.396 290 N HA -0.093 4.647 4.740 -0.001 0.000 0.180 290 N C 1.275 176.776 175.510 -0.014 0.000 1.028 290 N CA 0.663 53.696 53.050 -0.029 0.000 0.893 290 N CB 0.102 38.556 38.487 -0.054 0.000 0.967 290 N HN 0.120 nan 8.380 nan 0.000 0.440 291 L N -0.534 120.695 121.223 0.010 0.000 2.554 291 L HA 0.191 4.530 4.340 -0.001 0.000 0.226 291 L C 1.336 178.215 176.870 0.015 0.000 1.137 291 L CA 0.653 55.508 54.840 0.025 0.000 0.863 291 L CB -1.030 41.073 42.059 0.073 0.000 0.985 291 L HN 0.269 nan 8.230 nan 0.000 0.451 292 G N -0.590 108.217 108.800 0.012 0.000 2.147 292 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.128 292 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.128 292 G C 0.119 175.011 174.900 -0.013 0.000 1.026 292 G CA -0.544 44.548 45.100 -0.013 0.000 0.693 292 G HN 0.162 nan 8.290 nan 0.000 0.499 293 L N 0.544 121.792 121.223 0.042 0.000 2.352 293 L HA 0.438 4.778 4.340 -0.001 0.000 0.272 293 L C 1.321 178.269 176.870 0.129 0.000 1.109 293 L CA -0.454 54.423 54.840 0.062 0.000 0.952 293 L CB 1.026 43.165 42.059 0.134 0.000 1.314 293 L HN 0.044 nan 8.230 nan 0.000 0.427 294 K N 0.038 120.430 120.400 -0.014 0.000 2.214 294 K HA 0.080 4.400 4.320 -0.001 0.000 0.210 294 K C 1.749 178.356 176.600 0.011 0.000 1.036 294 K CA 0.850 57.136 56.287 -0.001 0.000 0.958 294 K CB -0.091 32.306 32.500 -0.172 0.000 0.973 294 K HN 0.421 nan 8.250 nan 0.000 0.466 295 H N 0.649 119.717 119.070 -0.004 0.000 2.400 295 H HA -0.157 4.399 4.556 -0.001 0.000 0.295 295 H C 1.767 177.043 175.328 -0.086 0.000 1.118 295 H CA 1.807 57.824 56.048 -0.052 0.000 1.256 295 H CB -0.322 29.376 29.762 -0.106 0.000 1.365 295 H HN 0.092 nan 8.280 nan 0.000 0.502 296 I N -0.176 120.343 120.570 -0.084 0.000 2.248 296 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 296 I C 1.367 177.372 176.117 -0.187 0.000 1.107 296 I CA 1.415 62.583 61.300 -0.221 0.000 1.373 296 I CB -0.323 37.343 38.000 -0.556 0.000 1.055 296 I HN 0.212 nan 8.210 nan 0.000 0.418 297 F N 0.777 120.790 119.950 0.106 0.000 2.619 297 F HA 0.059 4.585 4.527 -0.001 0.000 0.293 297 F C 1.665 177.504 175.800 0.065 0.000 1.119 297 F CA -0.208 57.834 58.000 0.071 0.000 1.445 297 F CB -0.107 38.910 39.000 0.029 0.000 1.119 297 F HN -0.058 nan 8.300 nan 0.000 0.573 298 S N 0.242 116.074 115.700 0.220 0.000 2.499 298 S HA 0.200 4.669 4.470 -0.001 0.000 0.279 298 S C 0.570 175.247 174.600 0.129 0.000 1.219 298 S CA -0.621 57.670 58.200 0.152 0.000 1.062 298 S CB 1.455 64.733 63.200 0.131 0.000 0.978 298 S HN 0.307 nan 8.310 nan 0.000 0.489 299 E N 2.220 122.479 120.200 0.099 0.000 2.285 299 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 299 E C 0.568 177.207 176.600 0.065 0.000 0.997 299 E CA 1.176 57.626 56.400 0.083 0.000 0.845 299 E CB -0.022 29.710 29.700 0.055 0.000 0.782 299 E HN 0.821 nan 8.360 nan 0.000 0.491 300 D N -0.329 120.107 120.400 0.059 0.000 2.110 300 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 300 D C 1.950 178.270 176.300 0.033 0.000 0.975 300 D CA 1.807 55.832 54.000 0.042 0.000 0.839 300 D CB -0.039 40.786 40.800 0.041 0.000 0.996 300 D HN 0.168 nan 8.370 nan 0.000 0.464 301 T N -1.664 112.925 114.554 0.059 0.000 3.044 301 T HA 0.093 4.443 4.350 -0.001 0.000 0.250 301 T C 0.950 175.612 174.700 -0.064 0.000 1.081 301 T CA -0.313 61.805 62.100 0.031 0.000 1.040 301 T CB -0.225 68.761 68.868 0.196 0.000 0.962 301 T HN 0.098 nan 8.240 nan 0.000 0.506 302 S N 1.555 117.253 115.700 -0.004 0.000 2.576 302 S HA 0.365 4.835 4.470 -0.001 0.000 0.276 302 S C -0.608 173.890 174.600 -0.170 0.000 1.339 302 S CA -0.724 57.417 58.200 -0.097 0.000 1.039 302 S CB 0.958 64.195 63.200 0.060 0.000 0.902 302 S HN 0.294 nan 8.310 nan 0.000 0.516 303 D N 0.918 121.092 120.400 -0.378 0.000 2.469 303 D HA 0.337 4.977 4.640 -0.001 0.000 0.251 303 D C -1.452 174.560 176.300 -0.482 0.000 1.173 303 D CA -0.682 53.133 54.000 -0.307 0.000 0.882 303 D CB 0.275 40.915 40.800 -0.268 0.000 1.129 303 D HN 0.531 nan 8.370 nan 0.000 0.549 304 F N 1.944 121.830 119.950 -0.106 0.000 2.928 304 F HA 0.150 4.677 4.527 -0.001 0.000 0.337 304 F C 1.912 177.628 175.800 -0.141 0.000 1.259 304 F CA -0.353 57.563 58.000 -0.139 0.000 1.267 304 F CB 0.665 39.571 39.000 -0.157 0.000 0.986 304 F HN 0.206 nan 8.300 nan 0.000 0.507 305 S N 0.065 115.762 115.700 -0.005 0.000 2.400 305 S HA -0.180 4.290 4.470 -0.001 0.000 0.232 305 S C 2.510 177.096 174.600 -0.023 0.000 1.025 305 S CA 1.348 59.539 58.200 -0.016 0.000 0.993 305 S CB -0.485 62.697 63.200 -0.030 0.000 0.808 305 S HN 0.649 nan 8.310 nan 0.000 0.478 306 G N 2.241 111.022 108.800 -0.032 0.000 2.442 306 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 306 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 306 G C 1.413 176.255 174.900 -0.098 0.000 1.141 306 G CA 1.269 46.358 45.100 -0.018 0.000 0.763 306 G HN 0.685 nan 8.290 nan 0.000 0.554 307 M N -2.290 117.137 119.600 -0.289 0.000 2.571 307 M HA 0.480 4.960 4.480 -0.001 0.000 0.259 307 M C 0.634 176.777 176.300 -0.262 0.000 1.205 307 M CA 0.264 55.190 55.300 -0.624 0.000 1.138 307 M CB 0.975 32.748 32.600 -1.377 0.000 1.329 307 M HN 0.050 nan 8.290 nan 0.000 0.503 308 S N -0.414 115.207 115.700 -0.131 0.000 2.588 308 S HA 0.364 4.834 4.470 -0.001 0.000 0.269 308 S C -0.867 173.721 174.600 -0.020 0.000 1.157 308 S CA -0.613 57.549 58.200 -0.063 0.000 0.824 308 S CB 1.827 64.979 63.200 -0.079 0.000 1.126 308 S HN 0.417 nan 8.310 nan 0.000 0.464 309 E N 0.692 120.886 120.200 -0.010 0.000 2.583 309 E HA 0.172 4.521 4.350 -0.001 0.000 0.213 309 E C -0.617 175.984 176.600 0.002 0.000 0.989 309 E CA -0.046 56.353 56.400 -0.001 0.000 0.991 309 E CB 0.902 30.603 29.700 0.000 0.000 1.040 309 E HN 0.572 nan 8.360 nan 0.000 0.481 310 T N 2.237 116.790 114.554 -0.001 0.000 2.817 310 T HA 0.084 4.434 4.350 -0.001 0.000 0.295 310 T C 0.259 174.965 174.700 0.009 0.000 0.958 310 T CA 0.295 62.396 62.100 0.001 0.000 1.157 310 T CB 0.759 69.624 68.868 -0.004 0.000 0.898 310 T HN -0.030 nan 8.240 nan 0.000 0.536 311 K N 1.532 121.938 120.400 0.011 0.000 2.219 311 K HA 0.408 4.728 4.320 -0.001 0.000 0.258 311 K C 1.352 177.963 176.600 0.019 0.000 1.008 311 K CA 0.340 56.637 56.287 0.017 0.000 0.928 311 K CB 0.400 32.907 32.500 0.011 0.000 0.983 311 K HN 0.875 nan 8.250 nan 0.000 0.484 312 G N 0.085 108.902 108.800 0.029 0.000 2.147 312 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 312 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 312 G C -0.217 174.699 174.900 0.028 0.000 1.005 312 G CA 0.171 45.289 45.100 0.030 0.000 0.713 312 G HN 0.449 nan 8.290 nan 0.000 0.515 313 V N 0.084 120.024 119.914 0.042 0.000 2.432 313 V HA 0.859 4.979 4.120 -0.001 0.000 0.275 313 V C 0.390 176.520 176.094 0.060 0.000 1.043 313 V CA 0.771 63.067 62.300 -0.006 0.000 0.925 313 V CB 1.131 32.919 31.823 -0.059 0.000 0.985 313 V HN 1.793 nan 8.190 nan 0.000 0.466 314 A N 5.772 128.564 122.820 -0.047 0.000 2.602 314 A HA 0.712 5.032 4.320 -0.001 0.000 0.290 314 A C -1.168 176.348 177.584 -0.114 0.000 1.114 314 A CA -0.859 51.202 52.037 0.040 0.000 0.683 314 A CB 1.405 20.483 19.000 0.129 0.000 1.281 314 A HN 1.216 nan 8.150 nan 0.000 0.416 315 L N 1.615 122.807 121.223 -0.052 0.000 2.515 315 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 315 L C 1.033 177.972 176.870 0.115 0.000 1.131 315 L CA 0.874 55.685 54.840 -0.048 0.000 0.905 315 L CB -0.234 41.754 42.059 -0.119 0.000 1.246 315 L HN 0.628 nan 8.230 nan 0.000 0.463 316 S N 3.482 119.199 115.700 0.028 0.000 2.395 316 S HA 0.081 4.551 4.470 -0.001 0.000 0.225 316 S C 0.665 175.294 174.600 0.049 0.000 1.027 316 S CA 0.652 58.866 58.200 0.023 0.000 0.965 316 S CB -0.190 62.955 63.200 -0.092 0.000 0.812 316 S HN 0.771 nan 8.310 nan 0.000 0.482 317 N N -0.218 118.513 118.700 0.052 0.000 2.446 317 N HA 0.343 5.083 4.740 -0.001 0.000 0.272 317 N C -2.066 173.498 175.510 0.091 0.000 1.127 317 N CA -0.256 52.818 53.050 0.040 0.000 0.896 317 N CB 2.018 40.480 38.487 -0.041 0.000 1.658 317 N HN -0.157 nan 8.380 nan 0.000 0.483 318 V N 3.620 123.595 119.914 0.102 0.000 2.482 318 V HA 0.555 4.675 4.120 -0.001 0.000 0.295 318 V C -0.150 176.008 176.094 0.106 0.000 1.026 318 V CA -0.567 61.812 62.300 0.132 0.000 0.856 318 V CB 1.348 33.286 31.823 0.193 0.000 1.001 318 V HN 0.535 nan 8.190 nan 0.000 0.424 319 I N 4.073 124.710 120.570 0.111 0.000 2.378 319 I HA 0.494 4.664 4.170 -0.001 0.000 0.291 319 I C -0.608 175.589 176.117 0.133 0.000 0.992 319 I CA -0.444 60.913 61.300 0.095 0.000 1.154 319 I CB 1.440 39.473 38.000 0.055 0.000 1.315 319 I HN 0.697 nan 8.210 nan 0.000 0.448 320 H N 6.004 125.093 119.070 0.031 0.000 3.092 320 H HA 0.398 4.953 4.556 -0.001 0.000 0.308 320 H C -1.141 174.199 175.328 0.020 0.000 1.047 320 H CA -0.596 55.483 56.048 0.051 0.000 1.466 320 H CB 1.018 30.847 29.762 0.113 0.000 1.597 320 H HN 0.439 nan 8.280 nan 0.000 0.512 321 K N 4.684 124.991 120.400 -0.154 0.000 2.292 321 K HA 0.584 4.904 4.320 -0.001 0.000 0.257 321 K C -1.558 174.960 176.600 -0.136 0.000 0.940 321 K CA -0.873 55.316 56.287 -0.163 0.000 0.811 321 K CB 1.511 33.772 32.500 -0.399 0.000 1.120 321 K HN 0.330 nan 8.250 nan 0.000 0.428 322 V N 3.451 123.475 119.914 0.183 0.000 2.709 322 V HA 0.394 4.514 4.120 -0.001 0.000 0.308 322 V C -1.077 175.275 176.094 0.430 0.000 1.062 322 V CA -0.980 61.550 62.300 0.384 0.000 0.901 322 V CB 1.589 33.691 31.823 0.465 0.000 1.003 322 V HN 0.952 nan 8.190 nan 0.000 0.425 323 C N 6.989 126.570 119.300 0.468 0.000 2.381 323 C HA 0.809 5.269 4.460 -0.001 0.000 0.328 323 C C -1.039 173.990 174.990 0.066 0.000 1.190 323 C CA -0.533 58.638 59.018 0.255 0.000 1.369 323 C CB 0.380 28.229 27.740 0.182 0.000 2.029 323 C HN 0.869 nan 8.230 nan 0.000 0.448 324 L N 5.445 126.659 121.223 -0.015 0.000 2.325 324 L HA 0.654 4.994 4.340 -0.001 0.000 0.281 324 L C -0.293 176.434 176.870 -0.238 0.000 1.004 324 L CA 0.344 55.075 54.840 -0.182 0.000 0.823 324 L CB 1.327 43.290 42.059 -0.160 0.000 1.236 324 L HN 0.828 nan 8.230 nan 0.000 0.415 325 E N 5.110 125.096 120.200 -0.356 0.000 2.158 325 E HA 0.513 4.862 4.350 -0.001 0.000 0.271 325 E C -1.468 174.805 176.600 -0.544 0.000 0.911 325 E CA -0.560 55.596 56.400 -0.407 0.000 0.767 325 E CB 1.380 30.881 29.700 -0.332 0.000 1.120 325 E HN 0.708 nan 8.360 nan 0.000 0.405 326 I N 4.210 124.414 120.570 -0.610 0.000 2.447 326 I HA 0.276 4.446 4.170 -0.001 0.000 0.287 326 I C 0.053 175.980 176.117 -0.317 0.000 1.023 326 I CA -0.146 60.820 61.300 -0.556 0.000 1.083 326 I CB 1.964 39.507 38.000 -0.761 0.000 1.245 326 I HN 0.656 nan 8.210 nan 0.000 0.434 327 T N 0.559 115.006 114.554 -0.179 0.000 2.604 327 T HA 0.421 4.771 4.350 -0.001 0.000 0.267 327 T C 0.613 175.428 174.700 0.192 0.000 0.923 327 T CA -0.531 61.547 62.100 -0.038 0.000 1.077 327 T CB 1.161 69.990 68.868 -0.065 0.000 1.392 327 T HN 0.384 nan 8.240 nan 0.000 0.531 328 E N 0.433 120.740 120.200 0.179 0.000 2.285 328 E HA 0.120 4.469 4.350 -0.001 0.000 0.194 328 E C 0.109 176.958 176.600 0.415 0.000 0.997 328 E CA 0.168 56.781 56.400 0.356 0.000 0.845 328 E CB -0.245 29.586 29.700 0.218 0.000 0.782 328 E HN 0.625 nan 8.360 nan 0.000 0.491 329 D N 0.722 121.252 120.400 0.216 0.000 2.662 329 D HA 0.112 4.751 4.640 -0.001 0.000 0.233 329 D C 0.152 176.576 176.300 0.206 0.000 1.129 329 D CA 1.080 55.161 54.000 0.136 0.000 0.851 329 D CB 0.183 40.987 40.800 0.006 0.000 1.152 329 D HN 0.165 nan 8.370 nan 0.000 0.507 330 G N 1.415 110.333 108.800 0.196 0.000 2.554 330 G HA2 0.612 4.571 3.960 -0.001 0.000 0.306 330 G HA3 0.612 4.571 3.960 -0.001 0.000 0.306 330 G C -0.136 174.844 174.900 0.132 0.000 1.320 330 G CA -0.271 44.958 45.100 0.214 0.000 0.800 330 G HN 0.627 nan 8.290 nan 0.000 0.481 331 G N -1.266 107.606 108.800 0.119 0.000 2.525 331 G HA2 0.533 4.493 3.960 -0.001 0.000 0.287 331 G HA3 0.533 4.493 3.960 -0.001 0.000 0.287 331 G C -0.908 174.013 174.900 0.035 0.000 1.350 331 G CA -0.276 44.867 45.100 0.072 0.000 1.039 331 G HN 0.466 nan 8.290 nan 0.000 0.513 337 P HA 0.926 nan 4.420 nan 0.000 0.343 337 P C -0.056 177.206 177.300 -0.063 0.000 1.736 337 P CA -0.126 62.939 63.100 -0.058 0.000 1.434 337 P CB 1.826 33.496 31.700 -0.049 0.000 1.888 338 G N 1.160 109.926 108.800 -0.056 0.000 2.192 338 G HA2 0.502 4.462 3.960 -0.001 0.000 0.258 338 G HA3 0.502 4.462 3.960 -0.001 0.000 0.258 338 G C 0.897 175.768 174.900 -0.049 0.000 1.185 338 G CA 0.912 45.979 45.100 -0.055 0.000 0.976 338 G HN 1.111 nan 8.290 nan 0.000 0.446 339 A N 3.938 126.725 122.820 -0.054 0.000 2.618 339 A HA 0.640 4.959 4.320 -0.001 0.000 0.199 339 A C 1.475 179.040 177.584 -0.032 0.000 1.666 339 A CA 0.851 52.861 52.037 -0.045 0.000 0.621 339 A CB 0.224 19.193 19.000 -0.051 0.000 1.172 339 A HN 0.610 nan 8.150 nan 0.000 0.489 340 R N -3.429 117.055 120.500 -0.027 0.000 3.061 340 R HA 0.277 4.616 4.340 -0.001 0.000 0.265 340 R C 0.640 176.933 176.300 -0.011 0.000 1.003 340 R CA -0.237 55.853 56.100 -0.018 0.000 0.871 340 R CB -0.011 30.282 30.300 -0.013 0.000 1.458 340 R HN 0.467 nan 8.270 nan 0.000 0.431 341 I N 1.715 122.282 120.570 -0.005 0.000 2.916 341 I HA -0.043 4.126 4.170 -0.001 0.000 0.267 341 I C 0.555 176.679 176.117 0.011 0.000 1.263 341 I CA 0.838 62.139 61.300 0.003 0.000 1.471 341 I CB 0.097 38.098 38.000 0.002 0.000 1.089 341 I HN 0.262 nan 8.210 nan 0.000 0.468 342 L N 2.199 123.426 121.223 0.008 0.000 2.858 342 L HA 0.113 4.453 4.340 -0.001 0.000 0.243 342 L C -0.168 176.719 176.870 0.029 0.000 1.416 342 L CA 0.579 55.428 54.840 0.015 0.000 1.182 342 L CB -0.836 41.228 42.059 0.007 0.000 1.564 342 L HN 0.317 nan 8.230 nan 0.000 0.436 343 Q N -0.354 119.473 119.800 0.045 0.000 2.364 343 Q HA 0.250 4.590 4.340 -0.001 0.000 0.257 343 Q C -1.063 175.004 176.000 0.112 0.000 0.956 343 Q CA -0.625 55.218 55.803 0.067 0.000 0.924 343 Q CB 2.258 31.004 28.738 0.013 0.000 1.413 343 Q HN 0.558 nan 8.270 nan 0.000 0.418 344 H N 0.120 119.186 119.070 -0.007 0.000 2.676 344 H HA 0.600 5.156 4.556 -0.001 0.000 0.352 344 H C -0.882 174.444 175.328 -0.005 0.000 1.193 344 H CA -0.947 55.098 56.048 -0.005 0.000 1.243 344 H CB 1.659 31.420 29.762 -0.001 0.000 1.751 344 H HN 0.160 nan 8.280 nan 0.000 0.567 345 K N 1.148 121.321 120.400 -0.379 0.000 2.118 345 K HA 0.224 4.543 4.320 -0.001 0.000 0.267 345 K C -0.968 175.318 176.600 -0.523 0.000 0.991 345 K CA -0.604 55.457 56.287 -0.377 0.000 0.916 345 K CB 1.131 33.538 32.500 -0.155 0.000 1.041 345 K HN 0.645 nan 8.250 nan 0.000 0.455 346 D N 1.013 121.216 120.400 -0.328 0.000 2.615 346 D HA 0.121 4.761 4.640 -0.001 0.000 0.267 346 D C -1.403 174.841 176.300 -0.094 0.000 1.236 346 D CA -0.383 53.506 54.000 -0.186 0.000 0.839 346 D CB 1.886 42.593 40.800 -0.155 0.000 1.380 346 D HN 0.595 nan 8.370 nan 0.000 0.433 347 E N 0.773 120.940 120.200 -0.054 0.000 2.238 347 E HA 0.556 4.906 4.350 -0.001 0.000 0.267 347 E C -1.029 175.546 176.600 -0.041 0.000 0.887 347 E CA -0.995 55.380 56.400 -0.042 0.000 0.769 347 E CB 2.591 32.273 29.700 -0.030 0.000 1.187 347 E HN 0.125 nan 8.360 nan 0.000 0.416 348 L N 3.454 124.642 121.223 -0.058 0.000 2.518 348 L HA 0.386 4.725 4.340 -0.001 0.000 0.262 348 L C -1.697 175.115 176.870 -0.097 0.000 0.982 348 L CA -0.422 54.368 54.840 -0.084 0.000 0.873 348 L CB 1.078 43.060 42.059 -0.129 0.000 1.198 348 L HN 0.732 nan 8.230 nan 0.000 0.427 349 N N 3.875 122.537 118.700 -0.064 0.000 2.621 349 N HA 0.418 5.157 4.740 -0.001 0.000 0.237 349 N C -0.125 175.346 175.510 -0.066 0.000 0.997 349 N CA -0.196 52.822 53.050 -0.053 0.000 0.918 349 N CB 1.577 40.059 38.487 -0.008 0.000 1.122 349 N HN 0.568 nan 8.380 nan 0.000 0.510 350 A N 3.094 125.814 122.820 -0.165 0.000 3.048 350 A HA 0.078 4.398 4.320 -0.001 0.000 0.264 350 A C 0.476 178.075 177.584 0.025 0.000 1.796 350 A CA -0.382 51.521 52.037 -0.224 0.000 1.445 350 A CB -0.595 18.022 19.000 -0.639 0.000 1.074 350 A HN 0.678 nan 8.150 nan 0.000 0.621 351 D N 0.266 120.677 120.400 0.019 0.000 2.427 351 D HA 0.041 4.681 4.640 -0.001 0.000 0.224 351 D C 0.301 176.250 176.300 -0.585 0.000 1.157 351 D CA 0.042 54.003 54.000 -0.064 0.000 0.828 351 D CB -0.257 40.547 40.800 0.007 0.000 0.974 351 D HN 0.661 nan 8.370 nan 0.000 0.498 352 H N -3.298 115.386 119.070 -0.644 0.000 2.948 352 H HA 0.481 5.036 4.556 -0.001 0.000 0.315 352 H C -3.346 172.040 175.328 0.098 0.000 1.360 352 H CA -1.998 53.608 56.048 -0.738 0.000 1.125 352 H CB -0.190 29.385 29.762 -0.313 0.000 1.844 352 H HN -0.310 nan 8.280 nan 0.000 0.529 353 P HA 0.092 nan 4.420 nan 0.000 0.265 353 P C -0.820 176.655 177.300 0.292 0.000 1.193 353 P CA 0.526 63.841 63.100 0.358 0.000 0.765 353 P CB -0.086 31.763 31.700 0.247 0.000 0.823 354 F N 0.700 120.807 119.950 0.262 0.000 2.601 354 F HA 0.636 5.163 4.527 -0.001 0.000 0.309 354 F C -0.809 175.175 175.800 0.307 0.000 1.089 354 F CA -1.574 56.547 58.000 0.203 0.000 0.940 354 F CB 0.841 39.914 39.000 0.123 0.000 1.273 354 F HN 0.037 nan 8.300 nan 0.000 0.450 355 I N 3.183 124.017 120.570 0.440 0.000 2.472 355 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 355 I C -0.907 175.510 176.117 0.500 0.000 1.016 355 I CA -0.847 60.672 61.300 0.364 0.000 1.348 355 I CB 1.171 39.334 38.000 0.272 0.000 1.417 355 I HN 0.782 nan 8.210 nan 0.000 0.521 356 Y N 5.895 126.416 120.300 0.369 0.000 2.492 356 Y HA 0.795 5.345 4.550 -0.001 0.000 0.346 356 Y C -0.878 175.159 175.900 0.230 0.000 0.997 356 Y CA -1.456 56.862 58.100 0.364 0.000 1.025 356 Y CB 1.079 39.848 38.460 0.515 0.000 1.263 356 Y HN 0.438 nan 8.280 nan 0.000 0.454 357 I N 1.543 122.274 120.570 0.270 0.000 2.740 357 I HA 0.736 4.905 4.170 -0.001 0.000 0.303 357 I C -1.436 174.932 176.117 0.418 0.000 1.044 357 I CA -1.352 60.003 61.300 0.092 0.000 1.064 357 I CB 2.525 40.343 38.000 -0.304 0.000 1.249 357 I HN 0.705 nan 8.210 nan 0.000 0.433 358 I N 4.960 125.775 120.570 0.409 0.000 2.389 358 I HA 0.465 4.634 4.170 -0.001 0.000 0.288 358 I C -0.275 176.031 176.117 0.315 0.000 0.999 358 I CA -0.617 60.972 61.300 0.481 0.000 1.129 358 I CB 1.617 39.963 38.000 0.577 0.000 1.288 358 I HN 0.708 nan 8.210 nan 0.000 0.444 359 R N 5.411 126.127 120.500 0.361 0.000 2.803 359 R HA 0.439 4.779 4.340 -0.001 0.000 0.276 359 R C -0.772 175.696 176.300 0.280 0.000 0.978 359 R CA -0.778 55.475 56.100 0.255 0.000 0.939 359 R CB 1.644 32.060 30.300 0.195 0.000 1.179 359 R HN 0.630 nan 8.270 nan 0.000 0.472 360 H N 3.580 122.707 119.070 0.095 0.000 3.015 360 H HA 0.052 4.607 4.556 -0.001 0.000 0.268 360 H C -0.058 175.340 175.328 0.117 0.000 1.113 360 H CA -0.287 55.815 56.048 0.090 0.000 1.479 360 H CB 0.869 30.641 29.762 0.017 0.000 1.493 360 H HN 0.626 nan 8.280 nan 0.000 0.486 361 N N 4.562 123.247 118.700 -0.026 0.000 2.149 361 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 361 N C 1.827 177.256 175.510 -0.136 0.000 1.019 361 N CA 0.846 53.891 53.050 -0.009 0.000 0.857 361 N CB -0.023 38.509 38.487 0.074 0.000 0.997 361 N HN 0.646 nan 8.380 nan 0.000 0.426 362 K N 0.359 120.529 120.400 -0.383 0.000 2.002 362 K HA -0.106 4.213 4.320 -0.001 0.000 0.209 362 K C 1.775 178.285 176.600 -0.149 0.000 1.048 362 K CA 1.908 58.029 56.287 -0.276 0.000 0.930 362 K CB -0.083 32.220 32.500 -0.329 0.000 0.714 362 K HN 0.366 nan 8.250 nan 0.000 0.438 363 T N -2.847 111.630 114.554 -0.127 0.000 3.057 363 T HA 0.139 4.488 4.350 -0.001 0.000 0.254 363 T C 0.811 175.528 174.700 0.028 0.000 1.094 363 T CA 0.323 62.445 62.100 0.036 0.000 1.088 363 T CB 0.271 69.240 68.868 0.170 0.000 0.934 363 T HN 0.303 nan 8.240 nan 0.000 0.497 364 R N 0.513 121.028 120.500 0.024 0.000 3.892 364 R HA -0.102 4.238 4.340 -0.001 0.000 0.441 364 R C -0.717 175.604 176.300 0.034 0.000 1.052 364 R CA 0.509 56.624 56.100 0.025 0.000 1.190 364 R CB -2.703 27.594 30.300 -0.006 0.000 1.808 364 R HN 0.497 nan 8.270 nan 0.000 0.538 365 N N 0.765 119.508 118.700 0.072 0.000 2.518 365 N HA 0.168 4.908 4.740 -0.001 0.000 0.266 365 N C 0.332 175.872 175.510 0.049 0.000 1.196 365 N CA 0.265 53.348 53.050 0.055 0.000 0.947 365 N CB 0.456 38.976 38.487 0.055 0.000 1.098 365 N HN 0.207 nan 8.380 nan 0.000 0.450 366 I N 2.745 123.326 120.570 0.018 0.000 2.395 366 I HA 0.103 4.272 4.170 -0.001 0.000 0.289 366 I C 1.341 177.430 176.117 -0.048 0.000 1.023 366 I CA -0.057 61.231 61.300 -0.020 0.000 1.350 366 I CB 0.798 38.752 38.000 -0.077 0.000 1.409 366 I HN 0.475 nan 8.210 nan 0.000 0.507 367 I N 4.880 125.384 120.570 -0.110 0.000 3.718 367 I HA 0.149 4.318 4.170 -0.001 0.000 0.297 367 I C -0.331 175.440 176.117 -0.577 0.000 1.220 367 I CA 0.429 61.520 61.300 -0.349 0.000 1.381 367 I CB 0.517 38.264 38.000 -0.421 0.000 1.238 367 I HN 0.296 nan 8.210 nan 0.000 0.448 368 F N 0.173 120.141 119.950 0.030 0.000 2.540 368 F HA 0.457 4.983 4.527 -0.001 0.000 0.317 368 F C -0.763 175.081 175.800 0.072 0.000 1.104 368 F CA -0.997 57.051 58.000 0.079 0.000 0.913 368 F CB 1.751 40.879 39.000 0.213 0.000 1.170 368 F HN -0.288 nan 8.300 nan 0.000 0.450 369 F N 1.655 121.577 119.950 -0.046 0.000 2.562 369 F HA 0.755 5.282 4.527 -0.001 0.000 0.319 369 F C -0.215 175.518 175.800 -0.111 0.000 1.154 369 F CA -0.365 57.513 58.000 -0.203 0.000 0.931 369 F CB 1.596 40.346 39.000 -0.418 0.000 1.198 369 F HN 0.623 nan 8.300 nan 0.000 0.444 370 G N 4.259 113.059 108.800 0.000 0.000 2.645 370 G HA2 0.461 4.421 3.960 -0.001 0.000 0.292 370 G HA3 0.461 4.421 3.960 -0.001 0.000 0.292 370 G C -2.415 172.338 174.900 -0.243 0.000 1.415 370 G CA -0.877 44.096 45.100 -0.212 0.000 0.785 370 G HN 0.565 nan 8.290 nan 0.000 0.483 371 K N -0.144 120.300 120.400 0.074 0.000 2.535 371 K HA 0.490 4.809 4.320 -0.001 0.000 0.250 371 K C -1.911 174.767 176.600 0.131 0.000 0.948 371 K CA -0.791 55.601 56.287 0.175 0.000 0.796 371 K CB 2.119 34.793 32.500 0.290 0.000 1.216 371 K HN 0.336 nan 8.250 nan 0.000 0.432 372 F N 5.108 124.914 119.950 -0.240 0.000 2.375 372 F HA 0.252 4.779 4.527 -0.001 0.000 0.362 372 F C 0.264 175.807 175.800 -0.428 0.000 1.129 372 F CA -0.271 57.394 58.000 -0.559 0.000 1.154 372 F CB 0.555 38.743 39.000 -1.353 0.000 1.205 372 F HN 0.588 nan 8.300 nan 0.000 0.513 373 C N 2.095 121.038 119.300 -0.595 0.000 2.689 373 C HA 0.290 4.749 4.460 -0.001 0.000 0.336 373 C C 0.420 175.174 174.990 -0.392 0.000 1.304 373 C CA 0.582 59.422 59.018 -0.297 0.000 1.860 373 C CB -0.770 26.879 27.740 -0.152 0.000 2.405 373 C HN 0.834 nan 8.230 nan 0.000 0.557 374 S N -0.067 115.105 115.700 -0.880 0.000 2.537 374 S HA 0.537 5.007 4.470 -0.001 0.000 0.271 374 S C -3.281 170.715 174.600 -1.006 0.000 1.148 374 S CA -0.843 56.875 58.200 -0.803 0.000 0.868 374 S CB 1.216 64.226 63.200 -0.316 0.000 1.115 374 S HN 0.028 nan 8.310 nan 0.000 0.461 375 P HA 0.000 nan 4.420 nan 0.000 0.216 375 P CA 0.000 62.951 63.100 -0.248 0.000 0.800 375 P CB 0.000 31.667 31.700 -0.055 0.000 0.726