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 2zrn_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NQLREKXXXX DATA SEQUENCE XXXXXTTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.586 177.584 0.004 0.000 1.274 5 A CA 0.000 52.039 52.037 0.003 0.000 0.836 5 A CB 0.000 19.002 19.000 0.003 0.000 0.831 6 P HA 0.524 nan 4.420 nan 0.000 0.276 6 P C -1.528 175.775 177.300 0.005 0.000 1.253 6 P CA 0.518 63.621 63.100 0.005 0.000 0.766 6 P CB 0.950 32.653 31.700 0.005 0.000 0.845 7 D N 1.807 122.210 120.400 0.006 0.000 2.458 7 D HA 0.142 4.779 4.640 -0.006 0.000 0.258 7 D C 1.137 177.442 176.300 0.007 0.000 1.134 7 D CA -0.483 53.520 54.000 0.006 0.000 0.915 7 D CB 0.414 41.217 40.800 0.005 0.000 1.028 7 D HN 0.090 nan 8.370 nan 0.000 0.508 8 R N 1.339 121.843 120.500 0.008 0.000 2.189 8 R HA -0.234 4.102 4.340 -0.006 0.000 0.252 8 R C 1.287 177.593 176.300 0.010 0.000 1.134 8 R CA 1.704 57.809 56.100 0.009 0.000 0.954 8 R CB -0.048 30.258 30.300 0.010 0.000 0.890 8 R HN 0.546 nan 8.270 nan 0.000 0.443 9 E N 0.249 120.454 120.200 0.010 0.000 2.072 9 E HA -0.176 4.171 4.350 -0.006 0.000 0.191 9 E C 1.909 178.515 176.600 0.009 0.000 0.985 9 E CA 0.783 57.189 56.400 0.010 0.000 0.801 9 E CB -0.165 29.541 29.700 0.010 0.000 0.750 9 E HN 0.340 nan 8.360 nan 0.000 0.452 10 K N 0.864 121.269 120.400 0.008 0.000 2.148 10 K HA -0.049 4.267 4.320 -0.006 0.000 0.204 10 K C 2.047 178.651 176.600 0.006 0.000 1.050 10 K CA 0.923 57.214 56.287 0.006 0.000 0.942 10 K CB 0.035 32.538 32.500 0.005 0.000 0.724 10 K HN 0.031 nan 8.250 nan 0.000 0.446 11 A N 1.397 124.221 122.820 0.007 0.000 1.872 11 A HA -0.124 4.192 4.320 -0.006 0.000 0.214 11 A C 2.009 179.599 177.584 0.009 0.000 1.187 11 A CA 1.122 53.163 52.037 0.008 0.000 0.614 11 A CB -0.554 18.451 19.000 0.008 0.000 0.826 11 A HN 0.365 nan 8.150 nan 0.000 0.442 12 L N -0.155 121.075 121.223 0.011 0.000 2.005 12 L HA -0.125 4.212 4.340 -0.006 0.000 0.207 12 L C 2.168 179.046 176.870 0.013 0.000 1.072 12 L CA 2.365 57.214 54.840 0.014 0.000 0.744 12 L CB -0.835 41.233 42.059 0.016 0.000 0.895 12 L HN 0.340 nan 8.230 nan 0.000 0.433 13 E N 0.227 120.434 120.200 0.011 0.000 2.035 13 E HA -0.323 4.024 4.350 -0.006 0.000 0.204 13 E C 2.292 178.895 176.600 0.005 0.000 1.025 13 E CA 2.018 58.423 56.400 0.009 0.000 0.835 13 E CB -1.116 28.589 29.700 0.007 0.000 0.764 13 E HN 0.611 nan 8.360 nan 0.000 0.457 14 L N 0.442 121.667 121.223 0.003 0.000 1.991 14 L HA -0.322 4.015 4.340 -0.006 0.000 0.221 14 L C 2.366 179.235 176.870 -0.003 0.000 1.079 14 L CA 2.304 57.143 54.840 -0.002 0.000 0.778 14 L CB -0.458 41.600 42.059 -0.001 0.000 0.893 14 L HN 0.165 nan 8.230 nan 0.000 0.437 15 A N -0.214 122.608 122.820 0.003 0.000 1.859 15 A HA -0.332 3.984 4.320 -0.006 0.000 0.217 15 A C 2.213 179.801 177.584 0.006 0.000 1.198 15 A CA 2.534 54.575 52.037 0.005 0.000 0.629 15 A CB -0.759 18.250 19.000 0.014 0.000 0.830 15 A HN 0.585 nan 8.150 nan 0.000 0.446 16 M N -0.655 118.953 119.600 0.013 0.000 2.088 16 M HA -0.280 4.196 4.480 -0.006 0.000 0.256 16 M C 2.562 178.864 176.300 0.004 0.000 1.071 16 M CA 1.840 57.151 55.300 0.018 0.000 1.097 16 M CB -0.701 31.911 32.600 0.021 0.000 1.315 16 M HN 0.523 nan 8.290 nan 0.000 0.406 17 A N -0.194 122.624 122.820 -0.004 0.000 1.903 17 A HA -0.254 4.062 4.320 -0.006 0.000 0.219 17 A C 2.118 179.679 177.584 -0.038 0.000 1.191 17 A CA 1.801 53.828 52.037 -0.016 0.000 0.638 17 A CB -0.821 18.170 19.000 -0.015 0.000 0.823 17 A HN 0.533 nan 8.150 nan 0.000 0.451 18 Q N -0.440 119.333 119.800 -0.045 0.000 2.030 18 Q HA -0.168 4.169 4.340 -0.006 0.000 0.204 18 Q C 2.221 178.140 176.000 -0.136 0.000 0.986 18 Q CA 1.740 57.493 55.803 -0.084 0.000 0.843 18 Q CB -0.470 28.229 28.738 -0.066 0.000 0.904 18 Q HN 0.793 nan 8.270 nan 0.000 0.420 19 I N 1.346 121.871 120.570 -0.076 0.000 2.181 19 I HA -0.336 3.831 4.170 -0.006 0.000 0.247 19 I C 1.730 177.797 176.117 -0.083 0.000 1.081 19 I CA 1.523 62.795 61.300 -0.045 0.000 1.340 19 I CB -0.435 37.618 38.000 0.089 0.000 1.036 19 I HN 0.145 nan 8.210 nan 0.000 0.417 20 D N 0.572 120.946 120.400 -0.043 0.000 2.123 20 D HA -0.170 4.466 4.640 -0.006 0.000 0.200 20 D C 2.107 178.360 176.300 -0.078 0.000 0.976 20 D CA 1.112 55.098 54.000 -0.024 0.000 0.831 20 D CB -0.224 40.573 40.800 -0.005 0.000 0.974 20 D HN 0.285 nan 8.370 nan 0.000 0.469 21 K N 0.416 120.748 120.400 -0.114 0.000 2.283 21 K HA -0.055 4.262 4.320 -0.006 0.000 0.202 21 K C 1.400 177.876 176.600 -0.205 0.000 1.048 21 K CA 0.783 56.998 56.287 -0.120 0.000 0.948 21 K CB 0.236 32.675 32.500 -0.101 0.000 0.742 21 K HN -0.003 nan 8.250 nan 0.000 0.458 22 N N -0.543 117.917 118.700 -0.400 0.000 2.368 22 N HA -0.028 4.708 4.740 -0.006 0.000 0.176 22 N C 0.393 175.440 175.510 -0.773 0.000 1.021 22 N CA 0.893 53.512 53.050 -0.718 0.000 0.888 22 N CB 0.299 38.072 38.487 -1.190 0.000 0.995 22 N HN 0.156 nan 8.380 nan 0.000 0.437 23 F N -0.325 119.627 119.950 0.005 0.000 2.798 23 F HA 0.439 4.964 4.527 -0.005 0.000 0.328 23 F C 1.022 176.828 175.800 0.010 0.000 1.098 23 F CA -0.511 57.492 58.000 0.006 0.000 1.172 23 F CB 0.378 39.380 39.000 0.003 0.000 1.072 23 F HN -0.121 nan 8.300 nan 0.000 0.555 24 G N 1.256 110.109 108.800 0.089 0.000 2.650 24 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.686 24 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.686 24 G C -0.664 174.271 174.900 0.059 0.000 1.205 24 G CA -1.375 43.767 45.100 0.069 0.000 0.781 24 G HN 0.109 nan 8.290 nan 0.000 0.648 25 K N 0.507 120.929 120.400 0.037 0.000 2.511 25 K HA 0.372 4.688 4.320 -0.006 0.000 0.280 25 K C 1.494 178.116 176.600 0.036 0.000 1.008 25 K CA 1.418 57.722 56.287 0.029 0.000 1.050 25 K CB 0.519 33.031 32.500 0.019 0.000 0.889 25 K HN 2.253 nan 8.250 nan 0.000 0.484 26 G N 1.302 110.123 108.800 0.034 0.000 2.176 26 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.232 26 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.232 26 G C 0.989 175.917 174.900 0.046 0.000 0.986 26 G CA 0.449 45.567 45.100 0.030 0.000 0.643 26 G HN 0.570 nan 8.290 nan 0.000 0.522 27 S N -1.205 114.542 115.700 0.078 0.000 2.402 27 S HA 0.144 4.611 4.470 -0.006 0.000 0.233 27 S C 0.991 175.645 174.600 0.090 0.000 1.030 27 S CA 2.201 60.471 58.200 0.118 0.000 1.003 27 S CB -0.076 63.249 63.200 0.209 0.000 0.813 27 S HN 1.890 nan 8.310 nan 0.000 0.477 28 V N 2.163 122.118 119.914 0.069 0.000 2.775 28 V HA 0.569 4.685 4.120 -0.006 0.000 0.295 28 V C -1.503 174.616 176.094 0.042 0.000 1.226 28 V CA -0.701 61.634 62.300 0.057 0.000 0.934 28 V CB 1.669 33.534 31.823 0.070 0.000 1.056 28 V HN 0.474 nan 8.190 nan 0.000 0.436 29 M N 4.737 124.357 119.600 0.034 0.000 2.421 29 M HA 0.705 5.181 4.480 -0.006 0.000 0.287 29 M C -0.957 175.362 176.300 0.033 0.000 1.183 29 M CA -0.881 54.436 55.300 0.027 0.000 0.916 29 M CB 2.325 34.934 32.600 0.015 0.000 1.701 29 M HN 0.515 nan 8.290 nan 0.000 0.470 30 R N 1.895 122.415 120.500 0.034 0.000 2.484 30 R HA 0.204 4.540 4.340 -0.006 0.000 0.293 30 R C 0.892 177.218 176.300 0.042 0.000 1.023 30 R CA -0.042 56.083 56.100 0.040 0.000 1.037 30 R CB 0.343 30.663 30.300 0.034 0.000 0.951 30 R HN 0.723 nan 8.270 nan 0.000 0.418 31 L N 2.160 123.420 121.223 0.062 0.000 1.990 31 L HA -0.226 4.110 4.340 -0.006 0.000 0.213 31 L C 2.363 179.265 176.870 0.053 0.000 1.072 31 L CA 1.872 56.755 54.840 0.072 0.000 0.755 31 L CB -0.631 41.496 42.059 0.113 0.000 0.889 31 L HN 0.944 nan 8.230 nan 0.000 0.432 32 G N -0.873 107.955 108.800 0.048 0.000 2.535 32 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.218 32 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.218 32 G C 0.627 175.546 174.900 0.031 0.000 1.122 32 G CA -0.060 45.063 45.100 0.039 0.000 0.769 32 G HN 0.283 nan 8.290 nan 0.000 0.549 33 E N 0.857 121.074 120.200 0.029 0.000 2.459 33 E HA 0.100 4.446 4.350 -0.006 0.000 0.264 33 E C 0.476 177.089 176.600 0.021 0.000 1.055 33 E CA 0.316 56.729 56.400 0.023 0.000 0.957 33 E CB 0.374 30.086 29.700 0.019 0.000 0.952 33 E HN 0.371 nan 8.360 nan 0.000 0.448 34 E N 1.457 121.669 120.200 0.019 0.000 2.243 34 E HA 0.410 4.756 4.350 -0.006 0.000 0.260 34 E C -0.776 175.832 176.600 0.014 0.000 0.985 34 E CA -0.979 55.432 56.400 0.018 0.000 0.858 34 E CB 1.904 31.617 29.700 0.020 0.000 1.210 34 E HN 0.307 nan 8.360 nan 0.000 0.411 35 V N 0.007 119.928 119.914 0.012 0.000 2.966 35 V HA 0.651 4.767 4.120 -0.006 0.000 0.317 35 V C 0.669 176.768 176.094 0.008 0.000 1.070 35 V CA 0.551 62.856 62.300 0.008 0.000 1.008 35 V CB 1.568 33.394 31.823 0.005 0.000 1.070 35 V HN 0.890 nan 8.190 nan 0.000 0.457 36 R N 1.301 121.805 120.500 0.006 0.000 2.725 36 R HA 0.485 4.822 4.340 -0.006 0.000 0.207 36 R C 0.914 177.217 176.300 0.004 0.000 0.924 36 R CA 1.025 57.128 56.100 0.006 0.000 1.098 36 R CB -0.909 29.395 30.300 0.006 0.000 1.602 36 R HN 1.151 nan 8.270 nan 0.000 0.615 37 Q N 2.488 122.290 119.800 0.003 0.000 2.244 37 Q HA 0.387 4.723 4.340 -0.006 0.000 0.276 37 Q C -1.306 174.694 176.000 0.000 0.000 1.122 37 Q CA -0.454 55.351 55.803 0.002 0.000 0.920 37 Q CB 0.126 28.866 28.738 0.003 0.000 1.186 37 Q HN 0.527 nan 8.270 nan 0.000 0.393 38 P HA 0.254 nan 4.420 nan 0.000 0.232 38 P C 1.490 178.788 177.300 -0.004 0.000 1.170 38 P CA 1.276 64.374 63.100 -0.003 0.000 0.824 38 P CB -0.600 31.098 31.700 -0.003 0.000 0.896 39 I N -1.522 119.047 120.570 -0.003 0.000 5.126 39 I HA -0.244 3.923 4.170 -0.006 0.000 0.045 39 I C 0.293 176.407 176.117 -0.005 0.000 0.754 39 I CA 1.015 62.313 61.300 -0.003 0.000 0.464 39 I CB -2.312 35.686 38.000 -0.003 0.000 0.845 39 I HN 0.230 nan 8.210 nan 0.000 0.160 40 S N 0.085 115.781 115.700 -0.007 0.000 2.603 40 S HA 0.819 5.286 4.470 -0.006 0.000 0.274 40 S C -0.650 173.943 174.600 -0.012 0.000 1.168 40 S CA 0.205 58.399 58.200 -0.009 0.000 0.963 40 S CB 1.321 64.516 63.200 -0.008 0.000 1.078 40 S HN 2.505 nan 8.310 nan 0.000 0.477 41 V N 1.013 120.918 119.914 -0.016 0.000 3.007 41 V HA 0.727 4.844 4.120 -0.006 0.000 0.311 41 V C -1.040 175.040 176.094 -0.023 0.000 1.120 41 V CA -0.960 61.329 62.300 -0.019 0.000 0.980 41 V CB 1.780 33.591 31.823 -0.020 0.000 1.033 41 V HN 0.818 nan 8.190 nan 0.000 0.429 42 I N 3.269 123.825 120.570 -0.024 0.000 2.306 42 I HA 0.412 4.579 4.170 -0.006 0.000 0.288 42 I C -2.455 173.642 176.117 -0.033 0.000 1.036 42 I CA -1.987 59.297 61.300 -0.026 0.000 1.221 42 I CB 1.909 39.896 38.000 -0.021 0.000 1.385 42 I HN 0.434 nan 8.210 nan 0.000 0.472 43 P HA -0.043 nan 4.420 nan 0.000 0.262 43 P C 0.817 178.073 177.300 -0.072 0.000 1.199 43 P CA 0.283 63.344 63.100 -0.065 0.000 0.763 43 P CB 0.552 32.204 31.700 -0.081 0.000 0.790 44 T N 3.477 117.985 114.554 -0.076 0.000 3.219 44 T HA 0.039 4.386 4.350 -0.006 0.000 0.264 44 T C 1.525 176.136 174.700 -0.148 0.000 1.178 44 T CA 1.266 63.319 62.100 -0.080 0.000 1.057 44 T CB -1.491 67.335 68.868 -0.069 0.000 0.919 44 T HN 0.729 nan 8.240 nan 0.000 0.545 45 G N 0.643 109.320 108.800 -0.204 0.000 2.168 45 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.257 45 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.257 45 G C 0.196 174.835 174.900 -0.435 0.000 0.997 45 G CA 0.584 45.441 45.100 -0.405 0.000 0.708 45 G HN 0.924 nan 8.290 nan 0.000 0.520 46 S N -0.940 114.567 115.700 -0.323 0.000 2.776 46 S HA 0.584 5.050 4.470 -0.006 0.000 0.284 46 S C 1.400 175.901 174.600 -0.164 0.000 1.160 46 S CA -0.175 57.838 58.200 -0.312 0.000 1.051 46 S CB 0.672 63.601 63.200 -0.452 0.000 1.037 46 S HN 0.311 nan 8.310 nan 0.000 0.485 47 I N 4.399 124.884 120.570 -0.141 0.000 2.091 47 I HA -0.209 3.957 4.170 -0.006 0.000 0.239 47 I C 2.823 178.899 176.117 -0.068 0.000 1.061 47 I CA 2.260 63.494 61.300 -0.111 0.000 1.317 47 I CB -0.958 36.967 38.000 -0.126 0.000 1.031 47 I HN 0.831 nan 8.210 nan 0.000 0.401 48 S N 1.188 116.871 115.700 -0.029 0.000 2.365 48 S HA -0.256 4.211 4.470 -0.006 0.000 0.221 48 S C 2.055 176.681 174.600 0.043 0.000 1.037 48 S CA 1.444 59.657 58.200 0.021 0.000 1.060 48 S CB -1.341 61.905 63.200 0.077 0.000 0.974 48 S HN 0.367 nan 8.310 nan 0.000 0.427 49 L N 2.464 123.737 121.223 0.083 0.000 2.129 49 L HA -0.125 4.211 4.340 -0.006 0.000 0.212 49 L C 1.654 178.536 176.870 0.020 0.000 1.087 49 L CA 2.047 56.938 54.840 0.084 0.000 0.757 49 L CB -1.131 41.004 42.059 0.128 0.000 0.896 49 L HN 0.163 nan 8.230 nan 0.000 0.434 50 D N -0.832 119.558 120.400 -0.017 0.000 2.084 50 D HA -0.134 4.503 4.640 -0.006 0.000 0.196 50 D C 2.298 178.587 176.300 -0.018 0.000 0.985 50 D CA 1.797 55.778 54.000 -0.032 0.000 0.826 50 D CB -0.267 40.498 40.800 -0.059 0.000 0.978 50 D HN 0.275 nan 8.370 nan 0.000 0.456 51 V N 1.469 121.373 119.914 -0.016 0.000 2.343 51 V HA -0.238 3.878 4.120 -0.006 0.000 0.247 51 V C 2.513 178.615 176.094 0.014 0.000 1.051 51 V CA 1.703 64.001 62.300 -0.004 0.000 1.036 51 V CB -0.994 30.828 31.823 -0.001 0.000 0.654 51 V HN 0.167 nan 8.190 nan 0.000 0.451 52 A N 0.574 123.407 122.820 0.023 0.000 1.859 52 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 52 A C 2.160 179.752 177.584 0.013 0.000 1.198 52 A CA 2.240 54.295 52.037 0.029 0.000 0.629 52 A CB -0.815 18.209 19.000 0.041 0.000 0.830 52 A HN 0.526 nan 8.150 nan 0.000 0.446 53 L N -0.926 120.300 121.223 0.004 0.000 2.450 53 L HA -0.059 4.278 4.340 -0.006 0.000 0.225 53 L C 1.922 178.786 176.870 -0.011 0.000 1.145 53 L CA 0.729 55.564 54.840 -0.008 0.000 0.801 53 L CB -0.773 41.280 42.059 -0.010 0.000 0.924 53 L HN 0.707 nan 8.230 nan 0.000 0.447 54 G N 0.892 109.690 108.800 -0.004 0.000 2.168 54 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.263 54 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.263 54 G C 0.761 175.658 174.900 -0.005 0.000 0.977 54 G CA 0.599 45.698 45.100 -0.002 0.000 0.659 54 G HN 0.639 nan 8.290 nan 0.000 0.533 55 I N -4.497 116.068 120.570 -0.010 0.000 4.276 55 I HA 0.515 4.681 4.170 -0.006 0.000 0.343 55 I C 1.005 177.111 176.117 -0.018 0.000 1.345 55 I CA 0.297 61.590 61.300 -0.012 0.000 1.156 55 I CB 0.403 38.396 38.000 -0.011 0.000 1.682 55 I HN 1.265 nan 8.210 nan 0.000 0.615 56 G N 1.706 110.493 108.800 -0.021 0.000 2.352 56 G HA2 0.201 4.157 3.960 -0.006 0.000 0.283 56 G HA3 0.201 4.157 3.960 -0.006 0.000 0.283 56 G C 0.408 175.287 174.900 -0.036 0.000 0.946 56 G CA 0.455 45.536 45.100 -0.031 0.000 1.317 56 G HN 1.706 nan 8.290 nan 0.000 0.478 57 G N -0.959 107.822 108.800 -0.032 0.000 2.339 57 G HA2 0.391 4.347 3.960 -0.006 0.000 0.381 57 G HA3 0.391 4.347 3.960 -0.006 0.000 0.381 57 G C -0.392 174.494 174.900 -0.023 0.000 1.400 57 G CA -0.621 44.460 45.100 -0.033 0.000 1.002 57 G HN 1.063 nan 8.290 nan 0.000 0.633 58 L N 2.166 123.376 121.223 -0.021 0.000 2.367 58 L HA 0.343 4.679 4.340 -0.006 0.000 0.275 58 L C -1.322 175.540 176.870 -0.013 0.000 1.129 58 L CA -1.537 53.294 54.840 -0.015 0.000 0.839 58 L CB 0.760 42.810 42.059 -0.015 0.000 1.133 58 L HN 0.410 nan 8.230 nan 0.000 0.453 59 P HA 0.040 nan 4.420 nan 0.000 0.268 59 P C -0.742 176.554 177.300 -0.006 0.000 1.208 59 P CA -0.066 63.030 63.100 -0.005 0.000 0.777 59 P CB 0.698 32.399 31.700 0.001 0.000 0.875 60 R N 0.444 120.941 120.500 -0.006 0.000 2.500 60 R HA 0.413 4.750 4.340 -0.006 0.000 0.277 60 R C 1.104 177.403 176.300 -0.002 0.000 1.026 60 R CA 0.116 56.212 56.100 -0.008 0.000 1.058 60 R CB 0.242 30.536 30.300 -0.009 0.000 1.078 60 R HN 0.839 nan 8.270 nan 0.000 0.509 61 G N 1.657 110.453 108.800 -0.007 0.000 2.225 61 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.267 61 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.267 61 G C -0.050 174.857 174.900 0.012 0.000 1.024 61 G CA 0.309 45.408 45.100 -0.000 0.000 0.784 61 G HN 0.345 nan 8.290 nan 0.000 0.507 62 R N -1.156 119.351 120.500 0.012 0.000 2.854 62 R HA 0.619 4.955 4.340 -0.006 0.000 0.271 62 R C -0.087 176.237 176.300 0.040 0.000 0.996 62 R CA -0.955 55.166 56.100 0.034 0.000 0.961 62 R CB 1.683 32.003 30.300 0.033 0.000 1.182 62 R HN 0.118 nan 8.270 nan 0.000 0.479 63 V N 3.861 123.830 119.914 0.090 0.000 2.432 63 V HA 0.244 4.360 4.120 -0.006 0.000 0.271 63 V C 0.142 176.322 176.094 0.144 0.000 1.046 63 V CA -0.247 62.141 62.300 0.147 0.000 0.945 63 V CB 0.815 32.784 31.823 0.244 0.000 0.992 63 V HN 0.427 nan 8.190 nan 0.000 0.471 64 I N 4.396 125.037 120.570 0.118 0.000 2.603 64 I HA 0.516 4.682 4.170 -0.006 0.000 0.300 64 I C -0.046 176.179 176.117 0.179 0.000 1.017 64 I CA -0.485 60.877 61.300 0.103 0.000 1.098 64 I CB 1.929 39.949 38.000 0.032 0.000 1.279 64 I HN 0.677 nan 8.210 nan 0.000 0.437 65 E N 5.745 126.034 120.200 0.147 0.000 2.224 65 E HA 0.571 4.918 4.350 -0.006 0.000 0.265 65 E C -1.643 175.007 176.600 0.083 0.000 0.878 65 E CA -0.469 56.039 56.400 0.180 0.000 0.759 65 E CB 1.531 31.349 29.700 0.198 0.000 1.164 65 E HN 0.519 nan 8.360 nan 0.000 0.414 66 I N 6.072 126.688 120.570 0.077 0.000 2.382 66 I HA 0.295 4.461 4.170 -0.006 0.000 0.286 66 I C -0.768 175.376 176.117 0.045 0.000 1.002 66 I CA -0.825 60.466 61.300 -0.015 0.000 1.135 66 I CB 0.533 38.540 38.000 0.012 0.000 1.288 66 I HN 0.521 nan 8.210 nan 0.000 0.448 67 Y N 4.955 125.280 120.300 0.042 0.000 2.730 67 Y HA 1.001 5.550 4.550 -0.002 0.000 0.325 67 Y C 0.171 176.085 175.900 0.024 0.000 1.132 67 Y CA -1.470 56.647 58.100 0.028 0.000 1.206 67 Y CB 0.998 39.466 38.460 0.014 0.000 1.390 67 Y HN 0.657 nan 8.280 nan 0.000 0.555 68 G N -0.543 108.484 108.800 0.378 0.000 2.369 68 G HA2 0.319 4.275 3.960 -0.006 0.000 0.307 68 G HA3 0.319 4.275 3.960 -0.006 0.000 0.307 68 G C -3.565 171.408 174.900 0.123 0.000 1.327 68 G CA -1.231 44.006 45.100 0.228 0.000 0.963 68 G HN 0.563 nan 8.290 nan 0.000 0.590 69 P HA 0.525 nan 4.420 nan 0.000 0.276 69 P C 0.413 177.732 177.300 0.030 0.000 1.252 69 P CA 0.427 63.551 63.100 0.041 0.000 0.802 69 P CB 0.291 32.007 31.700 0.027 0.000 1.035 70 E N 0.649 120.860 120.200 0.019 0.000 2.437 70 E HA 0.267 4.614 4.350 -0.006 0.000 0.263 70 E C 0.422 177.023 176.600 0.002 0.000 1.030 70 E CA 0.280 56.687 56.400 0.011 0.000 0.934 70 E CB -1.267 28.436 29.700 0.005 0.000 0.943 70 E HN 0.633 nan 8.360 nan 0.000 0.444 71 S N -0.052 115.644 115.700 -0.006 0.000 3.275 71 S HA -0.129 4.337 4.470 -0.006 0.000 0.385 71 S C 0.669 175.257 174.600 -0.020 0.000 0.887 71 S CA 0.890 59.077 58.200 -0.022 0.000 1.346 71 S CB -2.287 60.895 63.200 -0.030 0.000 0.955 71 S HN 2.141 nan 8.310 nan 0.000 0.587 72 S N 0.107 115.803 115.700 -0.008 0.000 2.617 72 S HA 0.610 5.076 4.470 -0.006 0.000 0.278 72 S C 1.411 176.017 174.600 0.010 0.000 1.082 72 S CA 0.449 58.644 58.200 -0.009 0.000 1.228 72 S CB 0.846 64.046 63.200 0.001 0.000 1.130 72 S HN 2.390 nan 8.310 nan 0.000 0.621 73 G N 1.813 110.636 108.800 0.039 0.000 2.260 73 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.179 73 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.179 73 G C 0.778 175.752 174.900 0.124 0.000 1.002 73 G CA 0.191 45.356 45.100 0.108 0.000 0.677 73 G HN 0.359 nan 8.290 nan 0.000 0.486 74 K N 0.250 120.700 120.400 0.083 0.000 1.988 74 K HA -0.131 4.185 4.320 -0.006 0.000 0.221 74 K C 2.540 179.191 176.600 0.085 0.000 1.053 74 K CA 2.217 58.552 56.287 0.080 0.000 0.959 74 K CB -0.624 31.915 32.500 0.065 0.000 0.728 74 K HN 0.281 nan 8.250 nan 0.000 0.447 75 T N 0.831 115.432 114.554 0.078 0.000 2.624 75 T HA -0.206 4.140 4.350 -0.006 0.000 0.268 75 T C 2.001 176.756 174.700 0.091 0.000 1.041 75 T CA 2.153 64.310 62.100 0.094 0.000 1.159 75 T CB -0.581 68.335 68.868 0.080 0.000 0.863 75 T HN 0.334 nan 8.240 nan 0.000 0.434 76 T N 1.738 116.343 114.554 0.085 0.000 2.653 76 T HA -0.157 4.190 4.350 -0.006 0.000 0.268 76 T C 2.096 176.795 174.700 -0.002 0.000 1.035 76 T CA 1.516 63.657 62.100 0.068 0.000 1.154 76 T CB -0.669 68.266 68.868 0.112 0.000 0.862 76 T HN 0.180 nan 8.240 nan 0.000 0.441 77 V N 1.664 121.618 119.914 0.066 0.000 2.255 77 V HA -0.229 3.887 4.120 -0.006 0.000 0.247 77 V C 2.851 178.978 176.094 0.056 0.000 1.051 77 V CA 1.861 64.198 62.300 0.061 0.000 1.018 77 V CB -1.380 30.491 31.823 0.080 0.000 0.641 77 V HN 0.571 nan 8.190 nan 0.000 0.445 78 A N -0.034 122.825 122.820 0.064 0.000 1.873 78 A HA -0.245 4.071 4.320 -0.006 0.000 0.218 78 A C 2.243 179.872 177.584 0.075 0.000 1.193 78 A CA 2.361 54.441 52.037 0.072 0.000 0.629 78 A CB -0.745 18.318 19.000 0.105 0.000 0.826 78 A HN 0.506 nan 8.150 nan 0.000 0.447 79 L N -1.803 119.456 121.223 0.060 0.000 2.012 79 L HA -0.277 4.060 4.340 -0.006 0.000 0.210 79 L C 2.606 179.463 176.870 -0.022 0.000 1.073 79 L CA 2.055 56.901 54.840 0.010 0.000 0.748 79 L CB -0.828 41.214 42.059 -0.028 0.000 0.891 79 L HN 0.558 nan 8.230 nan 0.000 0.431 80 H N -0.919 118.140 119.070 -0.018 0.000 2.290 80 H HA -0.180 4.373 4.556 -0.006 0.000 0.298 80 H C 2.311 177.610 175.328 -0.048 0.000 1.087 80 H CA 1.019 57.031 56.048 -0.060 0.000 1.291 80 H CB -0.037 29.666 29.762 -0.098 0.000 1.369 80 H HN 0.410 nan 8.280 nan 0.000 0.492 81 A N 0.543 123.423 122.820 0.099 0.000 1.870 81 A HA -0.265 4.051 4.320 -0.006 0.000 0.219 81 A C 2.612 180.214 177.584 0.030 0.000 1.224 81 A CA 2.366 54.427 52.037 0.039 0.000 0.650 81 A CB -1.234 17.780 19.000 0.024 0.000 0.836 81 A HN 0.235 nan 8.150 nan 0.000 0.454 82 V N -0.202 119.735 119.914 0.038 0.000 2.218 82 V HA -0.360 3.756 4.120 -0.006 0.000 0.251 82 V C 3.054 179.160 176.094 0.021 0.000 1.057 82 V CA 2.746 65.066 62.300 0.034 0.000 1.022 82 V CB -1.661 30.196 31.823 0.056 0.000 0.645 82 V HN 0.760 nan 8.190 nan 0.000 0.451 83 A N 0.345 123.178 122.820 0.022 0.000 1.881 83 A HA -0.370 3.947 4.320 -0.006 0.000 0.219 83 A C 2.050 179.637 177.584 0.004 0.000 1.215 83 A CA 2.690 54.734 52.037 0.012 0.000 0.648 83 A CB -1.054 17.962 19.000 0.027 0.000 0.832 83 A HN 0.651 nan 8.150 nan 0.000 0.455 84 N N 0.144 118.848 118.700 0.006 0.000 2.021 84 N HA -0.205 4.532 4.740 -0.006 0.000 0.198 84 N C 1.945 177.446 175.510 -0.015 0.000 1.041 84 N CA 1.975 55.015 53.050 -0.016 0.000 0.862 84 N CB -0.874 37.596 38.487 -0.028 0.000 1.048 84 N HN 0.526 nan 8.380 nan 0.000 0.427 85 A N 1.141 123.955 122.820 -0.009 0.000 1.997 85 A HA -0.238 4.079 4.320 -0.006 0.000 0.221 85 A C 2.152 179.730 177.584 -0.010 0.000 1.172 85 A CA 1.701 53.731 52.037 -0.011 0.000 0.645 85 A CB -0.615 18.381 19.000 -0.008 0.000 0.813 85 A HN 0.461 nan 8.150 nan 0.000 0.454 86 Q N -1.266 118.530 119.800 -0.007 0.000 2.187 86 Q HA 0.057 4.393 4.340 -0.006 0.000 0.199 86 Q C 2.427 178.419 176.000 -0.013 0.000 0.957 86 Q CA 0.889 56.687 55.803 -0.009 0.000 0.857 86 Q CB -0.282 28.452 28.738 -0.007 0.000 0.929 86 Q HN 0.698 nan 8.270 nan 0.000 0.453 87 A N 1.239 124.049 122.820 -0.016 0.000 1.933 87 A HA -0.058 4.258 4.320 -0.006 0.000 0.218 87 A C 2.064 179.636 177.584 -0.020 0.000 1.175 87 A CA 1.463 53.487 52.037 -0.020 0.000 0.628 87 A CB -0.449 18.535 19.000 -0.026 0.000 0.814 87 A HN 0.334 nan 8.150 nan 0.000 0.444 88 A N -1.211 121.598 122.820 -0.019 0.000 2.291 88 A HA 0.425 4.742 4.320 -0.006 0.000 0.220 88 A C 1.574 179.149 177.584 -0.015 0.000 1.262 88 A CA 0.955 52.981 52.037 -0.018 0.000 0.867 88 A CB -1.372 17.617 19.000 -0.019 0.000 0.888 88 A HN 1.892 nan 8.150 nan 0.000 0.487 89 G N -1.394 107.397 108.800 -0.014 0.000 2.198 89 G HA2 -0.040 3.917 3.960 -0.006 0.000 0.260 89 G HA3 -0.040 3.917 3.960 -0.006 0.000 0.260 89 G C 0.553 175.447 174.900 -0.010 0.000 1.025 89 G CA 0.305 45.398 45.100 -0.012 0.000 0.769 89 G HN 1.388 nan 8.290 nan 0.000 0.507 90 G N -0.968 107.826 108.800 -0.010 0.000 2.412 90 G HA2 0.660 4.616 3.960 -0.006 0.000 0.318 90 G HA3 0.660 4.616 3.960 -0.006 0.000 0.318 90 G C 0.174 175.070 174.900 -0.006 0.000 1.146 90 G CA -0.965 44.129 45.100 -0.009 0.000 0.882 90 G HN 0.519 nan 8.290 nan 0.000 0.501 91 I N 0.795 121.362 120.570 -0.005 0.000 2.532 91 I HA 0.523 4.690 4.170 -0.006 0.000 0.292 91 I C 0.651 176.768 176.117 0.000 0.000 1.014 91 I CA -0.348 60.950 61.300 -0.002 0.000 1.340 91 I CB 1.746 39.745 38.000 -0.002 0.000 1.422 91 I HN 0.552 nan 8.210 nan 0.000 0.528 92 A N 4.383 127.208 122.820 0.009 0.000 2.469 92 A HA 0.960 5.276 4.320 -0.006 0.000 0.299 92 A C -1.224 176.381 177.584 0.034 0.000 1.098 92 A CA -0.563 51.484 52.037 0.018 0.000 0.737 92 A CB 1.855 20.873 19.000 0.029 0.000 1.312 92 A HN 0.801 nan 8.150 nan 0.000 0.414 93 A N 0.073 122.917 122.820 0.041 0.000 2.486 93 A HA 0.735 5.051 4.320 -0.006 0.000 0.300 93 A C -1.707 175.938 177.584 0.101 0.000 1.048 93 A CA -0.315 51.760 52.037 0.062 0.000 0.696 93 A CB 0.997 20.008 19.000 0.018 0.000 1.278 93 A HN 1.491 nan 8.150 nan 0.000 0.405 94 F N 3.687 123.629 119.950 -0.015 0.000 2.434 94 F HA 0.496 5.020 4.527 -0.006 0.000 0.355 94 F C -0.536 175.269 175.800 0.008 0.000 1.115 94 F CA -0.855 57.140 58.000 -0.007 0.000 1.010 94 F CB 1.018 40.020 39.000 0.004 0.000 1.234 94 F HN 0.394 nan 8.300 nan 0.000 0.439 95 I N 4.632 125.067 120.570 -0.224 0.000 2.293 95 I HA 0.050 4.216 4.170 -0.006 0.000 0.299 95 I C 0.070 176.116 176.117 -0.118 0.000 1.153 95 I CA -0.032 61.211 61.300 -0.095 0.000 1.302 95 I CB -0.395 37.550 38.000 -0.090 0.000 1.460 95 I HN 0.524 nan 8.210 nan 0.000 0.552 96 D N 5.080 125.567 120.400 0.145 0.000 2.304 96 D HA 0.504 5.140 4.640 -0.006 0.000 0.250 96 D C 0.457 176.877 176.300 0.200 0.000 1.107 96 D CA -0.132 54.032 54.000 0.273 0.000 0.885 96 D CB 1.379 42.484 40.800 0.508 0.000 1.192 96 D HN 0.589 nan 8.370 nan 0.000 0.436 97 A N 3.526 126.419 122.820 0.122 0.000 2.674 97 A HA 0.174 4.490 4.320 -0.006 0.000 0.274 97 A C 0.583 178.037 177.584 -0.218 0.000 1.065 97 A CA -0.361 51.688 52.037 0.021 0.000 0.978 97 A CB 0.354 19.359 19.000 0.009 0.000 1.242 97 A HN 0.568 nan 8.150 nan 0.000 0.583 98 E N 0.047 120.112 120.200 -0.225 0.000 2.639 98 E HA 0.082 4.428 4.350 -0.006 0.000 0.225 98 E C -0.842 175.592 176.600 -0.277 0.000 0.921 98 E CA -0.288 55.919 56.400 -0.321 0.000 1.184 98 E CB 0.236 29.890 29.700 -0.077 0.000 1.160 98 E HN 0.594 nan 8.360 nan 0.000 0.547 99 H N -0.098 119.024 119.070 0.087 0.000 2.496 99 H HA -0.196 4.357 4.556 -0.004 0.000 0.323 99 H C 0.578 175.929 175.328 0.039 0.000 1.054 99 H CA 0.848 56.932 56.048 0.059 0.000 1.095 99 H CB -2.059 27.727 29.762 0.040 0.000 1.595 99 H HN 0.340 nan 8.280 nan 0.000 0.388 100 A N 0.629 123.527 122.820 0.130 0.000 1.933 100 A HA 0.233 4.549 4.320 -0.006 0.000 0.198 100 A C 1.216 178.809 177.584 0.016 0.000 1.617 100 A CA 0.022 52.096 52.037 0.060 0.000 1.039 100 A CB 0.398 19.426 19.000 0.048 0.000 1.066 100 A HN 0.364 nan 8.150 nan 0.000 0.484 101 L N 1.851 123.071 121.223 -0.004 0.000 2.769 101 L HA -0.122 4.215 4.340 -0.006 0.000 0.293 101 L C -0.543 176.273 176.870 -0.091 0.000 1.224 101 L CA 0.569 55.335 54.840 -0.124 0.000 0.906 101 L CB 0.217 42.058 42.059 -0.363 0.000 1.193 101 L HN 0.395 nan 8.230 nan 0.000 0.488 102 D N 7.354 127.712 120.400 -0.070 0.000 2.505 102 D HA 0.247 4.883 4.640 -0.006 0.000 0.242 102 D C -1.217 175.083 176.300 0.000 0.000 1.136 102 D CA -1.978 52.005 54.000 -0.027 0.000 0.954 102 D CB 0.867 41.655 40.800 -0.020 0.000 1.002 102 D HN 0.285 nan 8.370 nan 0.000 0.512 103 P HA -0.272 nan 4.420 nan 0.000 0.219 103 P C 1.089 178.382 177.300 -0.011 0.000 1.153 103 P CA 1.086 64.156 63.100 -0.050 0.000 0.865 103 P CB 0.555 32.219 31.700 -0.059 0.000 0.788 104 E N -0.794 119.414 120.200 0.014 0.000 2.058 104 E HA -0.207 4.140 4.350 -0.006 0.000 0.194 104 E C 2.154 178.783 176.600 0.049 0.000 0.997 104 E CA 1.158 57.573 56.400 0.025 0.000 0.801 104 E CB -1.264 28.457 29.700 0.034 0.000 0.746 104 E HN 0.412 nan 8.360 nan 0.000 0.450 105 Y N 0.952 121.221 120.300 -0.052 0.000 2.145 105 Y HA -0.208 4.339 4.550 -0.005 0.000 0.286 105 Y C 2.208 178.063 175.900 -0.074 0.000 1.145 105 Y CA 1.894 59.961 58.100 -0.055 0.000 1.148 105 Y CB -0.492 37.935 38.460 -0.056 0.000 0.981 105 Y HN 0.028 nan 8.280 nan 0.000 0.507 106 A N 0.565 123.395 122.820 0.016 0.000 1.917 106 A HA -0.300 4.017 4.320 -0.006 0.000 0.219 106 A C 2.309 179.797 177.584 -0.160 0.000 1.182 106 A CA 2.216 54.191 52.037 -0.103 0.000 0.633 106 A CB -0.890 18.073 19.000 -0.062 0.000 0.819 106 A HN 0.559 nan 8.150 nan 0.000 0.448 107 K N -0.339 119.997 120.400 -0.107 0.000 2.032 107 K HA -0.218 4.099 4.320 -0.006 0.000 0.209 107 K C 2.220 178.746 176.600 -0.123 0.000 1.048 107 K CA 1.940 58.172 56.287 -0.091 0.000 0.927 107 K CB -0.190 32.276 32.500 -0.057 0.000 0.712 107 K HN 0.494 nan 8.250 nan 0.000 0.441 108 K N 0.678 120.978 120.400 -0.168 0.000 2.152 108 K HA -0.103 4.214 4.320 -0.006 0.000 0.206 108 K C 1.558 178.020 176.600 -0.231 0.000 1.048 108 K CA 1.096 57.271 56.287 -0.187 0.000 0.933 108 K CB 0.017 32.393 32.500 -0.206 0.000 0.721 108 K HN 0.184 nan 8.250 nan 0.000 0.447 109 L N -0.134 120.877 121.223 -0.353 0.000 2.627 109 L HA 0.106 4.442 4.340 -0.006 0.000 0.233 109 L C 1.074 177.898 176.870 -0.075 0.000 1.144 109 L CA 0.690 55.364 54.840 -0.277 0.000 0.892 109 L CB -0.105 41.614 42.059 -0.566 0.000 1.039 109 L HN 0.659 nan 8.230 nan 0.000 0.442 110 G N -0.410 108.339 108.800 -0.084 0.000 2.179 110 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.220 110 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.220 110 G C 0.273 175.149 174.900 -0.040 0.000 0.990 110 G CA -0.110 44.966 45.100 -0.040 0.000 0.646 110 G HN 0.088 nan 8.290 nan 0.000 0.517 111 V N 1.267 121.144 119.914 -0.062 0.000 2.811 111 V HA 0.418 4.534 4.120 -0.006 0.000 0.302 111 V C 0.628 176.696 176.094 -0.044 0.000 1.063 111 V CA 0.930 63.201 62.300 -0.049 0.000 1.088 111 V CB 1.685 33.469 31.823 -0.063 0.000 0.982 111 V HN 0.391 nan 8.190 nan 0.000 0.485 112 D N 2.114 122.495 120.400 -0.031 0.000 2.590 112 D HA 0.163 4.799 4.640 -0.006 0.000 0.280 112 D C 1.400 177.684 176.300 -0.027 0.000 1.197 112 D CA 0.211 54.194 54.000 -0.027 0.000 0.967 112 D CB 0.715 41.503 40.800 -0.020 0.000 0.987 112 D HN 0.685 nan 8.370 nan 0.000 0.508 113 T N -0.338 114.195 114.554 -0.036 0.000 2.653 113 T HA -0.278 4.069 4.350 -0.006 0.000 0.268 113 T C 1.418 176.102 174.700 -0.027 0.000 1.035 113 T CA 1.375 63.452 62.100 -0.039 0.000 1.154 113 T CB -0.403 68.436 68.868 -0.049 0.000 0.862 113 T HN 0.148 nan 8.240 nan 0.000 0.441 114 D N 1.223 121.609 120.400 -0.023 0.000 2.362 114 D HA -0.031 4.606 4.640 -0.006 0.000 0.215 114 D C 1.519 177.811 176.300 -0.012 0.000 0.978 114 D CA 1.076 55.066 54.000 -0.017 0.000 0.921 114 D CB -0.234 40.557 40.800 -0.016 0.000 0.895 114 D HN 0.506 nan 8.370 nan 0.000 0.494 115 S N -0.939 114.754 115.700 -0.011 0.000 2.701 115 S HA 0.176 4.642 4.470 -0.006 0.000 0.242 115 S C 0.117 174.718 174.600 0.001 0.000 1.025 115 S CA -0.588 57.609 58.200 -0.005 0.000 1.016 115 S CB 0.795 63.991 63.200 -0.006 0.000 0.977 115 S HN 0.118 nan 8.310 nan 0.000 0.546 116 L N 3.181 124.405 121.223 0.001 0.000 2.295 116 L HA 0.459 4.795 4.340 -0.006 0.000 0.288 116 L C -0.662 176.225 176.870 0.028 0.000 1.079 116 L CA -0.403 54.446 54.840 0.015 0.000 0.830 116 L CB -0.147 41.914 42.059 0.003 0.000 1.200 116 L HN 0.015 nan 8.230 nan 0.000 0.438 117 L N 5.665 126.911 121.223 0.038 0.000 2.490 117 L HA 0.235 4.572 4.340 -0.006 0.000 0.274 117 L C -0.131 176.789 176.870 0.082 0.000 1.201 117 L CA 0.820 55.686 54.840 0.045 0.000 0.869 117 L CB 0.840 42.920 42.059 0.035 0.000 1.123 117 L HN 0.408 nan 8.230 nan 0.000 0.484 118 V N 2.345 122.306 119.914 0.079 0.000 2.709 118 V HA 0.621 4.738 4.120 -0.006 0.000 0.308 118 V C -0.401 175.754 176.094 0.101 0.000 1.062 118 V CA -0.565 61.812 62.300 0.128 0.000 0.901 118 V CB 2.080 33.961 31.823 0.096 0.000 1.003 118 V HN 0.740 nan 8.190 nan 0.000 0.425 119 S N 3.544 119.318 115.700 0.123 0.000 2.538 119 S HA 0.577 5.043 4.470 -0.006 0.000 0.288 119 S C -0.920 173.745 174.600 0.108 0.000 1.108 119 S CA -0.558 57.693 58.200 0.085 0.000 0.971 119 S CB 1.772 65.007 63.200 0.059 0.000 1.041 119 S HN 0.760 nan 8.310 nan 0.000 0.483 120 Q N 3.606 123.459 119.800 0.087 0.000 2.788 120 Q HA 0.320 4.656 4.340 -0.006 0.000 0.261 120 Q C -2.489 173.568 176.000 0.095 0.000 1.029 120 Q CA -1.683 54.190 55.803 0.117 0.000 0.848 120 Q CB 0.993 29.768 28.738 0.062 0.000 1.185 120 Q HN 0.481 nan 8.270 nan 0.000 0.482 121 P HA -0.089 nan 4.420 nan 0.000 0.266 121 P C 0.031 177.371 177.300 0.067 0.000 1.193 121 P CA 0.173 63.312 63.100 0.065 0.000 0.770 121 P CB 0.786 32.520 31.700 0.056 0.000 0.836 122 D N -0.522 119.906 120.400 0.047 0.000 2.289 122 D HA -0.015 4.621 4.640 -0.006 0.000 0.207 122 D C 0.813 177.134 176.300 0.036 0.000 0.966 122 D CA 1.228 55.253 54.000 0.042 0.000 0.868 122 D CB 0.108 40.926 40.800 0.030 0.000 0.943 122 D HN 0.527 nan 8.370 nan 0.000 0.514 123 T N -4.884 109.688 114.554 0.030 0.000 2.853 123 T HA 0.458 4.804 4.350 -0.006 0.000 0.311 123 T C 1.225 175.936 174.700 0.018 0.000 1.307 123 T CA -0.353 61.759 62.100 0.021 0.000 1.019 123 T CB 1.537 70.414 68.868 0.015 0.000 1.264 123 T HN -0.121 nan 8.240 nan 0.000 0.497 124 G N 0.627 109.433 108.800 0.010 0.000 2.469 124 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.220 124 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.220 124 G C 0.984 175.888 174.900 0.006 0.000 1.136 124 G CA 1.299 46.402 45.100 0.005 0.000 0.759 124 G HN 0.824 nan 8.290 nan 0.000 0.562 125 E N -0.156 120.047 120.200 0.005 0.000 2.077 125 E HA -0.096 4.251 4.350 -0.006 0.000 0.193 125 E C 2.435 179.041 176.600 0.010 0.000 0.989 125 E CA 1.280 57.682 56.400 0.004 0.000 0.800 125 E CB -0.274 29.428 29.700 0.003 0.000 0.746 125 E HN 0.632 nan 8.360 nan 0.000 0.452 126 Q N -0.109 119.700 119.800 0.015 0.000 2.046 126 Q HA -0.104 4.233 4.340 -0.006 0.000 0.200 126 Q C 2.119 178.133 176.000 0.023 0.000 0.975 126 Q CA 1.438 57.252 55.803 0.018 0.000 0.836 126 Q CB -0.189 28.561 28.738 0.021 0.000 0.896 126 Q HN 0.303 nan 8.270 nan 0.000 0.428 127 A N 0.475 123.312 122.820 0.028 0.000 1.940 127 A HA -0.185 4.132 4.320 -0.006 0.000 0.219 127 A C 1.986 179.592 177.584 0.038 0.000 1.176 127 A CA 1.267 53.325 52.037 0.034 0.000 0.631 127 A CB -0.625 18.397 19.000 0.036 0.000 0.814 127 A HN 0.463 nan 8.150 nan 0.000 0.446 128 L N -1.718 119.526 121.223 0.035 0.000 2.127 128 L HA -0.071 4.266 4.340 -0.006 0.000 0.203 128 L C 2.589 179.477 176.870 0.030 0.000 1.080 128 L CA 1.358 56.225 54.840 0.044 0.000 0.768 128 L CB -0.263 41.811 42.059 0.024 0.000 0.924 128 L HN 0.474 nan 8.230 nan 0.000 0.444 129 E N 0.349 120.560 120.200 0.018 0.000 2.106 129 E HA -0.182 4.165 4.350 -0.006 0.000 0.192 129 E C 2.250 178.858 176.600 0.012 0.000 0.984 129 E CA 0.858 57.265 56.400 0.012 0.000 0.806 129 E CB 0.091 29.797 29.700 0.008 0.000 0.750 129 E HN 0.406 nan 8.360 nan 0.000 0.458 130 I N 0.477 121.056 120.570 0.015 0.000 2.361 130 I HA -0.256 3.910 4.170 -0.006 0.000 0.251 130 I C 2.325 178.447 176.117 0.009 0.000 1.133 130 I CA 0.872 62.180 61.300 0.014 0.000 1.413 130 I CB -0.190 37.821 38.000 0.018 0.000 1.073 130 I HN 0.167 nan 8.210 nan 0.000 0.424 131 A N 0.130 122.956 122.820 0.010 0.000 1.897 131 A HA -0.243 4.074 4.320 -0.006 0.000 0.215 131 A C 2.177 179.758 177.584 -0.004 0.000 1.181 131 A CA 1.703 53.738 52.037 -0.003 0.000 0.620 131 A CB -0.585 18.416 19.000 0.001 0.000 0.821 131 A HN 0.480 nan 8.150 nan 0.000 0.443 132 D N -0.225 120.179 120.400 0.007 0.000 2.117 132 D HA -0.184 4.452 4.640 -0.006 0.000 0.197 132 D C 1.968 178.267 176.300 -0.001 0.000 0.987 132 D CA 1.675 55.676 54.000 0.003 0.000 0.829 132 D CB -0.149 40.653 40.800 0.004 0.000 0.961 132 D HN 0.487 nan 8.370 nan 0.000 0.460 133 M N 0.150 119.751 119.600 0.001 0.000 2.067 133 M HA -0.139 4.337 4.480 -0.006 0.000 0.260 133 M C 2.690 178.989 176.300 -0.002 0.000 1.069 133 M CA 1.083 56.384 55.300 0.001 0.000 1.117 133 M CB -0.324 32.278 32.600 0.003 0.000 1.334 133 M HN 0.035 nan 8.290 nan 0.000 0.407 134 L N -0.319 120.902 121.223 -0.003 0.000 2.079 134 L HA -0.230 4.107 4.340 -0.006 0.000 0.210 134 L C 2.396 179.260 176.870 -0.010 0.000 1.081 134 L CA 1.038 55.875 54.840 -0.005 0.000 0.752 134 L CB -0.578 41.477 42.059 -0.006 0.000 0.896 134 L HN 0.166 nan 8.230 nan 0.000 0.433 135 V N 0.387 120.293 119.914 -0.014 0.000 2.229 135 V HA -0.264 3.852 4.120 -0.006 0.000 0.243 135 V C 2.277 178.364 176.094 -0.010 0.000 1.042 135 V CA 2.075 64.365 62.300 -0.017 0.000 1.000 135 V CB -0.733 31.077 31.823 -0.021 0.000 0.637 135 V HN 0.585 nan 8.190 nan 0.000 0.446 136 R N 1.544 122.040 120.500 -0.006 0.000 2.395 136 R HA -0.056 4.281 4.340 -0.006 0.000 0.203 136 R C 1.874 178.173 176.300 -0.003 0.000 1.076 136 R CA 1.083 57.181 56.100 -0.003 0.000 1.059 136 R CB -0.791 29.508 30.300 -0.001 0.000 0.860 136 R HN 0.606 nan 8.270 nan 0.000 0.476 137 S N 0.279 115.977 115.700 -0.004 0.000 2.527 137 S HA 0.064 4.531 4.470 -0.006 0.000 0.222 137 S C 1.578 176.175 174.600 -0.003 0.000 0.985 137 S CA 0.259 58.457 58.200 -0.003 0.000 0.921 137 S CB -0.081 63.118 63.200 -0.003 0.000 0.772 137 S HN 0.601 nan 8.310 nan 0.000 0.529 138 G N 0.796 109.593 108.800 -0.005 0.000 2.233 138 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.270 138 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.270 138 G C 0.584 175.480 174.900 -0.006 0.000 1.011 138 G CA 0.220 45.317 45.100 -0.005 0.000 0.762 138 G HN 1.444 nan 8.290 nan 0.000 0.511 139 A N -0.925 121.892 122.820 -0.006 0.000 2.470 139 A HA 0.720 5.036 4.320 -0.006 0.000 0.251 139 A C 0.704 178.283 177.584 -0.007 0.000 1.245 139 A CA 0.061 52.095 52.037 -0.006 0.000 0.932 139 A CB 0.438 19.436 19.000 -0.004 0.000 1.037 139 A HN 0.523 nan 8.150 nan 0.000 0.522 140 L N -0.201 121.016 121.223 -0.010 0.000 2.317 140 L HA 0.410 4.747 4.340 -0.006 0.000 0.281 140 L C 0.221 177.081 176.870 -0.017 0.000 1.024 140 L CA -0.654 54.178 54.840 -0.014 0.000 0.810 140 L CB 1.789 43.837 42.059 -0.018 0.000 1.240 140 L HN 0.101 nan 8.230 nan 0.000 0.427 141 D N 1.543 121.933 120.400 -0.016 0.000 2.197 141 D HA 0.228 4.865 4.640 -0.006 0.000 0.212 141 D C -0.003 176.281 176.300 -0.026 0.000 0.963 141 D CA 0.984 54.973 54.000 -0.018 0.000 0.864 141 D CB 0.739 41.530 40.800 -0.014 0.000 1.009 141 D HN 0.280 nan 8.370 nan 0.000 0.479 142 I N 0.284 120.838 120.570 -0.027 0.000 2.730 142 I HA 0.433 4.600 4.170 -0.006 0.000 0.298 142 I C -1.747 174.339 176.117 -0.051 0.000 1.089 142 I CA -0.974 60.301 61.300 -0.040 0.000 1.041 142 I CB 2.390 40.375 38.000 -0.024 0.000 1.235 142 I HN -0.212 nan 8.210 nan 0.000 0.423 143 I N 7.337 127.848 120.570 -0.099 0.000 2.534 143 I HA 0.464 4.630 4.170 -0.006 0.000 0.288 143 I C -1.611 174.375 176.117 -0.219 0.000 1.077 143 I CA -0.532 60.688 61.300 -0.134 0.000 1.051 143 I CB 1.839 39.746 38.000 -0.155 0.000 1.234 143 I HN 0.259 nan 8.210 nan 0.000 0.425 144 V N 7.991 127.772 119.914 -0.221 0.000 2.459 144 V HA 0.487 4.603 4.120 -0.006 0.000 0.295 144 V C -0.355 175.428 176.094 -0.519 0.000 1.029 144 V CA -0.528 61.576 62.300 -0.327 0.000 0.874 144 V CB 1.686 33.386 31.823 -0.206 0.000 0.985 144 V HN 0.458 nan 8.190 nan 0.000 0.438 145 I N 3.647 123.958 120.570 -0.431 0.000 2.355 145 I HA 0.377 4.543 4.170 -0.006 0.000 0.288 145 I C -0.078 175.890 176.117 -0.249 0.000 0.999 145 I CA -0.011 61.106 61.300 -0.305 0.000 1.163 145 I CB 1.411 39.422 38.000 0.017 0.000 1.316 145 I HN 0.505 nan 8.210 nan 0.000 0.454 146 D N 5.258 125.437 120.400 -0.367 0.000 2.277 146 D HA 0.265 4.901 4.640 -0.006 0.000 0.249 146 D C -0.005 176.279 176.300 -0.027 0.000 1.134 146 D CA 0.516 54.425 54.000 -0.150 0.000 0.863 146 D CB 0.935 41.719 40.800 -0.026 0.000 1.143 146 D HN 0.705 nan 8.370 nan 0.000 0.458 147 S N 1.589 117.299 115.700 0.016 0.000 3.681 147 S HA -0.167 4.299 4.470 -0.006 0.000 0.473 147 S C 1.061 175.670 174.600 0.015 0.000 0.830 147 S CA 0.275 58.487 58.200 0.019 0.000 1.355 147 S CB -2.092 61.108 63.200 -0.001 0.000 0.892 147 S HN 0.288 nan 8.310 nan 0.000 0.649 148 V N 1.692 121.624 119.914 0.029 0.000 2.439 148 V HA -0.293 3.823 4.120 -0.006 0.000 0.253 148 V C 3.063 179.141 176.094 -0.026 0.000 1.074 148 V CA 2.764 65.059 62.300 -0.007 0.000 1.076 148 V CB -1.580 30.221 31.823 -0.037 0.000 0.664 148 V HN 1.207 nan 8.190 nan 0.000 0.461 149 A N -0.347 122.464 122.820 -0.016 0.000 1.969 149 A HA -0.003 4.313 4.320 -0.006 0.000 0.218 149 A C 2.298 179.869 177.584 -0.022 0.000 1.169 149 A CA 1.649 53.672 52.037 -0.022 0.000 0.635 149 A CB -0.507 18.482 19.000 -0.017 0.000 0.810 149 A HN 0.611 nan 8.150 nan 0.000 0.445 150 A N -0.530 122.278 122.820 -0.021 0.000 2.206 150 A HA 0.270 4.587 4.320 -0.006 0.000 0.211 150 A C 1.222 178.796 177.584 -0.017 0.000 1.158 150 A CA 0.174 52.195 52.037 -0.026 0.000 0.761 150 A CB -0.508 18.467 19.000 -0.041 0.000 0.801 150 A HN 0.422 nan 8.150 nan 0.000 0.473 151 L N 1.820 123.033 121.223 -0.016 0.000 2.858 151 L HA 0.069 4.405 4.340 -0.006 0.000 0.243 151 L C 0.562 177.423 176.870 -0.017 0.000 1.416 151 L CA -0.573 54.258 54.840 -0.014 0.000 1.182 151 L CB -0.832 41.211 42.059 -0.027 0.000 1.564 151 L HN 0.336 nan 8.230 nan 0.000 0.436 152 V N -1.237 118.670 119.914 -0.012 0.000 2.572 152 V HA 0.319 4.436 4.120 -0.006 0.000 0.291 152 V C -2.051 174.040 176.094 -0.006 0.000 1.039 152 V CA -1.683 60.611 62.300 -0.010 0.000 1.055 152 V CB 0.363 32.181 31.823 -0.008 0.000 0.969 152 V HN 0.153 nan 8.190 nan 0.000 0.482 153 P HA 0.113 nan 4.420 nan 0.000 0.271 153 P C 0.608 177.908 177.300 0.001 0.000 1.238 153 P CA -0.093 63.005 63.100 -0.004 0.000 0.794 153 P CB 0.378 32.075 31.700 -0.005 0.000 0.959 154 R N 1.302 121.804 120.500 0.003 0.000 2.093 154 R HA -0.058 4.278 4.340 -0.006 0.000 0.224 154 R C 1.851 178.154 176.300 0.004 0.000 1.101 154 R CA 1.456 57.559 56.100 0.005 0.000 0.979 154 R CB -0.831 29.473 30.300 0.006 0.000 0.877 154 R HN 0.490 nan 8.270 nan 0.000 0.441 155 A N 0.976 123.797 122.820 0.002 0.000 1.978 155 A HA -0.210 4.106 4.320 -0.006 0.000 0.220 155 A C 1.956 179.541 177.584 0.002 0.000 1.170 155 A CA 1.683 53.721 52.037 0.002 0.000 0.636 155 A CB -0.423 18.577 19.000 0.001 0.000 0.810 155 A HN 0.573 nan 8.150 nan 0.000 0.448 156 E N -0.616 119.584 120.200 0.001 0.000 2.170 156 E HA -0.010 4.337 4.350 -0.006 0.000 0.191 156 E C 1.839 178.441 176.600 0.003 0.000 0.981 156 E CA 0.374 56.774 56.400 0.001 0.000 0.830 156 E CB -0.110 29.590 29.700 -0.002 0.000 0.775 156 E HN 0.652 nan 8.360 nan 0.000 0.470 157 I N 1.329 121.902 120.570 0.005 0.000 2.286 157 I HA -0.198 3.969 4.170 -0.006 0.000 0.248 157 I C 0.500 176.623 176.117 0.009 0.000 1.115 157 I CA 1.011 62.316 61.300 0.009 0.000 1.392 157 I CB -0.021 37.986 38.000 0.012 0.000 1.065 157 I HN 0.074 nan 8.210 nan 0.000 0.418 158 E N 0.777 120.981 120.200 0.008 0.000 2.283 158 E HA 0.269 4.615 4.350 -0.006 0.000 0.278 158 E C 0.246 176.849 176.600 0.006 0.000 1.027 158 E CA -0.477 55.928 56.400 0.008 0.000 0.843 158 E CB 0.867 30.572 29.700 0.007 0.000 1.062 158 E HN 0.231 nan 8.360 nan 0.000 0.401 159 G N 3.102 111.905 108.800 0.006 0.000 2.138 159 G HA2 -0.106 3.850 3.960 -0.006 0.000 0.263 159 G HA3 -0.106 3.850 3.960 -0.006 0.000 0.263 159 G C -0.229 174.673 174.900 0.003 0.000 1.103 159 G CA 0.343 45.445 45.100 0.005 0.000 1.014 159 G HN 0.475 nan 8.290 nan 0.000 0.418 160 E N 1.156 121.357 120.200 0.003 0.000 2.278 160 E HA 0.451 4.797 4.350 -0.006 0.000 0.272 160 E C 0.864 177.465 176.600 0.001 0.000 0.890 160 E CA -0.763 55.638 56.400 0.002 0.000 0.770 160 E CB 1.470 31.171 29.700 0.002 0.000 1.212 160 E HN 0.691 nan 8.360 nan 0.000 0.415 161 M N 0.825 120.425 119.600 0.001 0.000 2.095 161 M HA 0.203 4.680 4.480 -0.006 0.000 0.254 161 M C 1.297 177.597 176.300 -0.000 0.000 1.249 161 M CA 1.438 56.738 55.300 0.000 0.000 1.084 161 M CB -0.705 31.895 32.600 0.000 0.000 1.327 161 M HN 0.691 nan 8.290 nan 0.000 0.416 162 G N -0.462 108.338 108.800 -0.001 0.000 3.026 162 G HA2 0.413 4.370 3.960 -0.006 0.000 0.208 162 G HA3 0.413 4.370 3.960 -0.006 0.000 0.208 162 G C 0.270 175.170 174.900 -0.002 0.000 1.169 162 G CA 0.988 46.087 45.100 -0.001 0.000 0.788 162 G HN 1.398 nan 8.290 nan 0.000 0.533 163 D N -1.022 119.377 120.400 -0.001 0.000 2.277 163 D HA 0.606 5.242 4.640 -0.006 0.000 0.249 163 D C 1.064 177.363 176.300 -0.001 0.000 1.134 163 D CA 0.228 54.227 54.000 -0.001 0.000 0.863 163 D CB -0.089 40.711 40.800 -0.001 0.000 1.143 163 D HN 1.114 nan 8.370 nan 0.000 0.458 164 S N -1.032 114.668 115.700 -0.001 0.000 3.244 164 S HA 0.065 4.532 4.470 -0.006 0.000 0.279 164 S C 0.747 175.346 174.600 -0.002 0.000 1.293 164 S CA 1.454 59.653 58.200 -0.002 0.000 0.990 164 S CB -2.660 60.540 63.200 -0.001 0.000 1.202 164 S HN 2.385 nan 8.310 nan 0.000 0.666 165 H N -0.597 118.472 119.070 -0.002 0.000 3.107 165 H HA 0.690 5.243 4.556 -0.006 0.000 0.301 165 H C 0.721 176.047 175.328 -0.003 0.000 0.981 165 H CA 1.141 57.187 56.048 -0.003 0.000 1.443 165 H CB 0.661 30.421 29.762 -0.003 0.000 1.479 165 H HN 1.981 nan 8.280 nan 0.000 0.564 166 V N 2.135 122.047 119.914 -0.004 0.000 3.203 166 V HA 0.744 4.861 4.120 -0.006 0.000 0.305 166 V C 0.969 177.060 176.094 -0.005 0.000 1.361 166 V CA 0.163 62.460 62.300 -0.004 0.000 1.066 166 V CB 2.285 34.106 31.823 -0.003 0.000 1.085 166 V HN 1.255 nan 8.190 nan 0.000 0.456 167 G N 1.039 109.836 108.800 -0.004 0.000 3.782 167 G HA2 0.237 4.194 3.960 -0.006 0.000 0.288 167 G HA3 0.237 4.194 3.960 -0.006 0.000 0.288 167 G C 0.645 175.542 174.900 -0.005 0.000 1.300 167 G CA 0.350 45.446 45.100 -0.006 0.000 1.261 167 G HN 0.685 nan 8.290 nan 0.000 0.591 168 L N 0.181 121.401 121.223 -0.005 0.000 2.051 168 L HA -0.223 4.113 4.340 -0.006 0.000 0.214 168 L C 2.878 179.744 176.870 -0.008 0.000 1.076 168 L CA 2.272 57.109 54.840 -0.005 0.000 0.758 168 L CB -0.227 41.829 42.059 -0.005 0.000 0.890 168 L HN 0.480 nan 8.230 nan 0.000 0.433 169 Q N -1.296 118.497 119.800 -0.012 0.000 2.096 169 Q HA -0.269 4.068 4.340 -0.006 0.000 0.204 169 Q C 2.150 178.138 176.000 -0.021 0.000 0.982 169 Q CA 1.912 57.704 55.803 -0.018 0.000 0.850 169 Q CB -0.195 28.530 28.738 -0.022 0.000 0.901 169 Q HN 0.657 nan 8.270 nan 0.000 0.422 170 A N 1.123 123.934 122.820 -0.015 0.000 1.859 170 A HA -0.278 4.039 4.320 -0.006 0.000 0.217 170 A C 2.094 179.678 177.584 0.000 0.000 1.198 170 A CA 1.811 53.843 52.037 -0.008 0.000 0.629 170 A CB -0.802 18.199 19.000 0.002 0.000 0.830 170 A HN 0.443 nan 8.150 nan 0.000 0.446 171 R N -1.020 119.482 120.500 0.003 0.000 2.097 171 R HA -0.201 4.135 4.340 -0.006 0.000 0.236 171 R C 2.132 178.430 176.300 -0.003 0.000 1.135 171 R CA 1.947 58.051 56.100 0.007 0.000 0.934 171 R CB -0.597 29.705 30.300 0.004 0.000 0.846 171 R HN 0.463 nan 8.270 nan 0.000 0.431 172 L N 0.586 121.802 121.223 -0.012 0.000 1.978 172 L HA -0.253 4.083 4.340 -0.006 0.000 0.218 172 L C 2.390 179.238 176.870 -0.037 0.000 1.075 172 L CA 2.286 57.114 54.840 -0.020 0.000 0.767 172 L CB -0.631 41.416 42.059 -0.020 0.000 0.890 172 L HN 0.329 nan 8.230 nan 0.000 0.434 173 M N -1.330 118.241 119.600 -0.049 0.000 2.149 173 M HA -0.189 4.288 4.480 -0.006 0.000 0.261 173 M C 2.473 178.721 176.300 -0.086 0.000 1.064 173 M CA 2.131 57.377 55.300 -0.089 0.000 1.102 173 M CB -0.675 31.863 32.600 -0.103 0.000 1.369 173 M HN 0.457 nan 8.290 nan 0.000 0.408 174 S N -0.573 115.115 115.700 -0.019 0.000 2.329 174 S HA -0.178 4.288 4.470 -0.006 0.000 0.215 174 S C 1.820 176.403 174.600 -0.028 0.000 1.031 174 S CA 1.571 59.798 58.200 0.045 0.000 0.985 174 S CB -0.335 62.935 63.200 0.117 0.000 0.917 174 S HN 0.702 nan 8.310 nan 0.000 0.441 175 Q N 0.785 120.578 119.800 -0.012 0.000 2.096 175 Q HA -0.181 4.155 4.340 -0.006 0.000 0.208 175 Q C 2.486 178.435 176.000 -0.085 0.000 0.993 175 Q CA 1.695 57.481 55.803 -0.029 0.000 0.862 175 Q CB -0.578 28.152 28.738 -0.013 0.000 0.915 175 Q HN 0.700 nan 8.270 nan 0.000 0.416 176 A N 0.795 123.563 122.820 -0.088 0.000 1.948 176 A HA -0.201 4.115 4.320 -0.006 0.000 0.220 176 A C 2.041 179.530 177.584 -0.157 0.000 1.177 176 A CA 1.453 53.433 52.037 -0.094 0.000 0.636 176 A CB -0.613 18.343 19.000 -0.074 0.000 0.815 176 A HN 0.320 nan 8.150 nan 0.000 0.449 177 L N -1.622 119.414 121.223 -0.311 0.000 2.162 177 L HA -0.043 4.293 4.340 -0.006 0.000 0.205 177 L C 2.676 179.167 176.870 -0.631 0.000 1.086 177 L CA 1.135 55.664 54.840 -0.517 0.000 0.778 177 L CB -0.445 41.110 42.059 -0.841 0.000 0.928 177 L HN 0.497 nan 8.230 nan 0.000 0.446 178 R N 1.094 121.220 120.500 -0.623 0.000 2.117 178 R HA -0.259 4.078 4.340 -0.006 0.000 0.243 178 R C 2.220 178.456 176.300 -0.108 0.000 1.143 178 R CA 2.005 57.959 56.100 -0.243 0.000 0.968 178 R CB -0.093 30.202 30.300 -0.008 0.000 0.863 178 R HN 0.250 nan 8.270 nan 0.000 0.444 179 K N -0.302 120.032 120.400 -0.110 0.000 2.128 179 K HA -0.029 4.288 4.320 -0.006 0.000 0.202 179 K C 2.168 178.740 176.600 -0.047 0.000 1.050 179 K CA 0.808 57.064 56.287 -0.053 0.000 0.966 179 K CB -0.028 32.449 32.500 -0.039 0.000 0.759 179 K HN 0.189 nan 8.250 nan 0.000 0.454 180 M N 1.394 120.953 119.600 -0.068 0.000 2.123 180 M HA -0.157 4.320 4.480 -0.006 0.000 0.263 180 M C 2.032 178.323 176.300 -0.015 0.000 1.069 180 M CA 2.158 57.440 55.300 -0.029 0.000 1.133 180 M CB -0.426 32.173 32.600 -0.001 0.000 1.356 180 M HN 0.330 nan 8.290 nan 0.000 0.415 181 T N -1.198 113.337 114.554 -0.033 0.000 2.565 181 T HA -0.218 4.129 4.350 -0.006 0.000 0.265 181 T C 1.850 176.569 174.700 0.032 0.000 1.082 181 T CA 2.031 64.145 62.100 0.024 0.000 1.173 181 T CB -2.068 66.839 68.868 0.066 0.000 0.864 181 T HN 0.542 nan 8.240 nan 0.000 0.425 182 G N 2.165 110.982 108.800 0.029 0.000 2.719 182 G HA2 -0.166 3.791 3.960 -0.006 0.000 0.219 182 G HA3 -0.166 3.791 3.960 -0.006 0.000 0.219 182 G C 2.005 176.916 174.900 0.020 0.000 1.234 182 G CA 2.291 47.409 45.100 0.030 0.000 0.788 182 G HN 1.006 nan 8.290 nan 0.000 0.619 183 A N 0.581 123.407 122.820 0.011 0.000 1.859 183 A HA -0.093 4.224 4.320 -0.006 0.000 0.218 183 A C 2.540 180.128 177.584 0.006 0.000 1.209 183 A CA 1.975 54.015 52.037 0.006 0.000 0.639 183 A CB -0.773 18.228 19.000 0.001 0.000 0.835 183 A HN 0.435 nan 8.150 nan 0.000 0.450 184 L N -0.516 120.710 121.223 0.005 0.000 1.976 184 L HA -0.351 3.985 4.340 -0.006 0.000 0.223 184 L C 2.610 179.485 176.870 0.008 0.000 1.081 184 L CA 2.161 57.002 54.840 0.001 0.000 0.784 184 L CB -0.867 41.194 42.059 0.004 0.000 0.896 184 L HN 0.673 nan 8.230 nan 0.000 0.438 185 N N 0.139 118.851 118.700 0.019 0.000 2.037 185 N HA -0.251 4.485 4.740 -0.006 0.000 0.196 185 N C 1.553 177.071 175.510 0.014 0.000 1.034 185 N CA 2.133 55.196 53.050 0.022 0.000 0.861 185 N CB -0.239 38.268 38.487 0.033 0.000 1.039 185 N HN 0.285 nan 8.380 nan 0.000 0.427 186 N N -0.457 118.251 118.700 0.013 0.000 2.166 186 N HA -0.106 4.630 4.740 -0.006 0.000 0.186 186 N C 1.355 176.868 175.510 0.005 0.000 1.019 186 N CA 1.511 54.567 53.050 0.009 0.000 0.856 186 N CB -0.499 37.993 38.487 0.009 0.000 0.993 186 N HN 0.520 nan 8.380 nan 0.000 0.426 187 S N -0.318 115.383 115.700 0.002 0.000 2.603 187 S HA 0.165 4.631 4.470 -0.006 0.000 0.220 187 S C 1.396 175.993 174.600 -0.004 0.000 0.967 187 S CA 0.402 58.600 58.200 -0.002 0.000 0.920 187 S CB -0.266 62.930 63.200 -0.006 0.000 0.773 187 S HN 0.394 nan 8.310 nan 0.000 0.529 188 G N 1.258 110.057 108.800 -0.001 0.000 2.337 188 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.290 188 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.290 188 G C 0.051 174.945 174.900 -0.009 0.000 1.003 188 G CA 0.702 45.800 45.100 -0.003 0.000 0.825 188 G HN 0.642 nan 8.290 nan 0.000 0.509 189 T N 0.869 115.415 114.554 -0.014 0.000 2.767 189 T HA 0.544 4.891 4.350 -0.006 0.000 0.284 189 T C 0.418 175.097 174.700 -0.034 0.000 0.973 189 T CA -0.115 61.970 62.100 -0.026 0.000 0.996 189 T CB 1.738 70.587 68.868 -0.032 0.000 0.927 189 T HN 0.164 nan 8.240 nan 0.000 0.456 190 T N 3.015 117.544 114.554 -0.041 0.000 2.856 190 T HA 0.567 4.914 4.350 -0.006 0.000 0.292 190 T C 0.049 174.690 174.700 -0.099 0.000 0.980 190 T CA -0.562 61.507 62.100 -0.051 0.000 1.091 190 T CB 0.739 69.583 68.868 -0.041 0.000 0.936 190 T HN 0.730 nan 8.240 nan 0.000 0.503 191 A N 4.411 127.148 122.820 -0.138 0.000 2.363 191 A HA 0.641 4.958 4.320 -0.006 0.000 0.296 191 A C -0.065 177.320 177.584 -0.333 0.000 1.237 191 A CA -0.709 51.150 52.037 -0.295 0.000 0.773 191 A CB 0.272 19.036 19.000 -0.393 0.000 1.153 191 A HN 0.857 nan 8.150 nan 0.000 0.473 192 I N 1.252 121.649 120.570 -0.288 0.000 2.581 192 I HA 0.269 4.436 4.170 -0.006 0.000 0.288 192 I C -0.739 175.197 176.117 -0.301 0.000 1.047 192 I CA -0.052 61.143 61.300 -0.175 0.000 1.374 192 I CB 0.970 38.915 38.000 -0.091 0.000 1.423 192 I HN 0.576 nan 8.210 nan 0.000 0.549 193 F N 5.591 125.529 119.950 -0.021 0.000 2.564 193 F HA 0.416 4.941 4.527 -0.004 0.000 0.361 193 F C 0.262 176.056 175.800 -0.011 0.000 1.161 193 F CA -0.562 57.421 58.000 -0.028 0.000 1.198 193 F CB 0.513 39.510 39.000 -0.006 0.000 1.424 193 F HN 0.192 nan 8.300 nan 0.000 0.517 194 I N 2.615 123.264 120.570 0.130 0.000 2.769 194 I HA -0.118 4.048 4.170 -0.006 0.000 0.285 194 I C 0.258 176.445 176.117 0.118 0.000 1.173 194 I CA 0.556 61.918 61.300 0.103 0.000 1.389 194 I CB 0.010 38.047 38.000 0.062 0.000 1.404 194 I HN 0.428 nan 8.210 nan 0.000 0.544 195 N N 7.354 126.134 118.700 0.133 0.000 2.626 195 N HA 0.192 4.929 4.740 -0.006 0.000 0.249 195 N C -0.877 174.702 175.510 0.115 0.000 1.021 195 N CA -0.535 52.582 53.050 0.111 0.000 0.886 195 N CB 0.852 39.408 38.487 0.115 0.000 1.149 195 N HN 0.457 nan 8.380 nan 0.000 0.517 196 Q N 2.330 122.173 119.800 0.072 0.000 2.259 196 Q HA 0.423 4.760 4.340 -0.006 0.000 0.249 196 Q C -0.454 175.566 176.000 0.032 0.000 0.914 196 Q CA -0.410 55.430 55.803 0.061 0.000 0.904 196 Q CB 1.783 30.548 28.738 0.044 0.000 1.213 196 Q HN 0.501 nan 8.270 nan 0.000 0.428 197 L N 1.093 122.336 121.223 0.033 0.000 2.313 197 L HA 0.897 5.233 4.340 -0.006 0.000 0.283 197 L C 0.037 176.910 176.870 0.006 0.000 1.013 197 L CA -0.722 54.121 54.840 0.005 0.000 0.816 197 L CB 0.993 43.046 42.059 -0.010 0.000 1.236 197 L HN 0.710 nan 8.230 nan 0.000 0.419 198 R N 0.576 121.073 120.500 -0.005 0.000 2.710 198 R HA 0.702 5.038 4.340 -0.006 0.000 0.270 198 R C -0.153 176.141 176.300 -0.010 0.000 1.021 198 R CA 0.034 56.132 56.100 -0.004 0.000 0.889 198 R CB 0.953 31.252 30.300 -0.002 0.000 1.243 198 R HN 0.737 nan 8.270 nan 0.000 0.464 199 E N 0.497 120.692 120.200 -0.009 0.000 2.451 199 E HA 0.483 4.829 4.350 -0.006 0.000 0.194 199 E C 1.082 177.676 176.600 -0.009 0.000 1.027 199 E CA 0.814 57.208 56.400 -0.011 0.000 0.914 199 E CB -0.807 28.887 29.700 -0.011 0.000 1.054 199 E HN 1.815 nan 8.360 nan 0.000 0.461 211 T N -1.369 113.149 114.554 -0.061 0.000 2.831 211 T HA 0.887 5.233 4.350 -0.006 0.000 0.333 211 T C 0.916 175.590 174.700 -0.043 0.000 1.684 211 T CA 1.289 63.363 62.100 -0.042 0.000 1.049 211 T CB -0.290 68.558 68.868 -0.033 0.000 1.518 211 T HN 2.788 nan 8.240 nan 0.000 0.491 212 T N 0.060 114.594 114.554 -0.033 0.000 3.645 212 T HA 0.432 4.778 4.350 -0.006 0.000 0.400 212 T C 2.206 176.879 174.700 -0.045 0.000 0.764 212 T CA 2.103 64.183 62.100 -0.034 0.000 2.104 212 T CB -2.066 66.783 68.868 -0.032 0.000 1.737 212 T HN 2.939 nan 8.240 nan 0.000 0.763 213 G N -0.978 107.796 108.800 -0.044 0.000 2.225 213 G HA2 0.123 4.079 3.960 -0.006 0.000 0.254 213 G HA3 0.123 4.079 3.960 -0.006 0.000 0.254 213 G C 1.701 176.550 174.900 -0.086 0.000 0.988 213 G CA 1.055 46.115 45.100 -0.067 0.000 0.625 213 G HN 2.286 nan 8.290 nan 0.000 0.527 214 G N -0.436 108.319 108.800 -0.074 0.000 3.088 214 G HA2 0.499 4.455 3.960 -0.006 0.000 0.217 214 G HA3 0.499 4.455 3.960 -0.006 0.000 0.217 214 G C 1.336 176.184 174.900 -0.086 0.000 1.159 214 G CA 1.563 46.612 45.100 -0.084 0.000 0.760 214 G HN 1.238 nan 8.290 nan 0.000 0.550 215 K N 0.232 120.598 120.400 -0.057 0.000 2.262 215 K HA 0.633 4.950 4.320 -0.006 0.000 0.200 215 K C 2.373 178.993 176.600 0.032 0.000 1.049 215 K CA 1.215 57.481 56.287 -0.035 0.000 0.979 215 K CB -0.269 32.230 32.500 -0.002 0.000 0.773 215 K HN 0.351 nan 8.250 nan 0.000 0.474 216 A N 0.121 122.980 122.820 0.064 0.000 1.956 216 A HA 0.278 4.595 4.320 -0.006 0.000 0.212 216 A C 2.144 179.864 177.584 0.227 0.000 1.188 216 A CA 1.033 53.183 52.037 0.188 0.000 0.675 216 A CB -0.110 19.000 19.000 0.184 0.000 0.845 216 A HN 0.377 nan 8.150 nan 0.000 0.455 217 L N 0.346 121.614 121.223 0.075 0.000 2.275 217 L HA -0.047 4.289 4.340 -0.006 0.000 0.215 217 L C 2.062 178.951 176.870 0.032 0.000 1.119 217 L CA 2.090 56.960 54.840 0.050 0.000 0.790 217 L CB -0.568 41.439 42.059 -0.087 0.000 0.919 217 L HN 0.443 nan 8.230 nan 0.000 0.443 218 K N -1.134 119.211 120.400 -0.091 0.000 2.063 218 K HA -0.199 4.117 4.320 -0.006 0.000 0.208 218 K C 1.610 177.994 176.600 -0.360 0.000 1.048 218 K CA 1.894 58.006 56.287 -0.292 0.000 0.928 218 K CB -0.195 31.967 32.500 -0.563 0.000 0.713 218 K HN 0.366 nan 8.250 nan 0.000 0.442 219 F N -1.353 118.558 119.950 -0.065 0.000 2.749 219 F HA 0.106 4.629 4.527 -0.007 0.000 0.300 219 F C 1.002 176.669 175.800 -0.221 0.000 1.103 219 F CA 0.018 57.916 58.000 -0.169 0.000 1.342 219 F CB 0.247 39.078 39.000 -0.282 0.000 1.098 219 F HN -0.012 nan 8.300 nan 0.000 0.586 220 Y N 0.006 120.396 120.300 0.149 0.000 2.449 220 Y HA 0.504 5.050 4.550 -0.007 0.000 0.254 220 Y C 1.208 177.165 175.900 0.096 0.000 1.140 220 Y CA -0.702 57.463 58.100 0.109 0.000 1.272 220 Y CB -0.332 38.178 38.460 0.082 0.000 1.114 220 Y HN -0.128 nan 8.280 nan 0.000 0.525 221 A N -0.644 122.296 122.820 0.199 0.000 2.304 221 A HA 0.475 4.792 4.320 -0.006 0.000 0.301 221 A C 0.978 178.624 177.584 0.103 0.000 1.132 221 A CA -0.110 52.020 52.037 0.155 0.000 0.819 221 A CB 0.559 19.636 19.000 0.127 0.000 1.094 221 A HN 0.192 nan 8.150 nan 0.000 0.492 222 S N -0.092 115.661 115.700 0.088 0.000 2.517 222 S HA 0.272 4.738 4.470 -0.006 0.000 0.214 222 S C 0.108 174.723 174.600 0.026 0.000 0.991 222 S CA 0.217 58.450 58.200 0.055 0.000 0.906 222 S CB 0.117 63.349 63.200 0.053 0.000 0.789 222 S HN 0.544 nan 8.310 nan 0.000 0.513 223 V N 1.889 121.822 119.914 0.031 0.000 2.851 223 V HA 0.459 4.575 4.120 -0.006 0.000 0.307 223 V C -1.289 174.816 176.094 0.018 0.000 1.129 223 V CA -0.825 61.479 62.300 0.008 0.000 0.932 223 V CB 2.264 34.088 31.823 0.002 0.000 1.024 223 V HN 0.137 nan 8.190 nan 0.000 0.426 224 R N 4.981 125.479 120.500 -0.004 0.000 2.507 224 R HA 0.616 4.952 4.340 -0.006 0.000 0.298 224 R C -1.462 174.772 176.300 -0.111 0.000 1.087 224 R CA -0.628 55.466 56.100 -0.009 0.000 0.917 224 R CB 1.839 32.178 30.300 0.066 0.000 1.173 224 R HN 0.521 nan 8.270 nan 0.000 0.472 225 L N 2.310 123.421 121.223 -0.187 0.000 2.292 225 L HA 0.299 4.635 4.340 -0.006 0.000 0.284 225 L C 0.373 176.893 176.870 -0.583 0.000 1.065 225 L CA -0.456 54.236 54.840 -0.245 0.000 0.806 225 L CB 1.239 43.225 42.059 -0.121 0.000 1.175 225 L HN 0.555 nan 8.230 nan 0.000 0.431 226 D N 3.661 123.767 120.400 -0.491 0.000 2.557 226 D HA 0.171 4.808 4.640 -0.006 0.000 0.236 226 D C -0.334 175.831 176.300 -0.224 0.000 1.154 226 D CA -0.371 53.274 54.000 -0.593 0.000 0.985 226 D CB 0.897 41.593 40.800 -0.173 0.000 1.010 226 D HN 0.109 nan 8.370 nan 0.000 0.516 227 V N 3.191 122.990 119.914 -0.192 0.000 2.843 227 V HA 0.267 4.384 4.120 -0.006 0.000 0.305 227 V C 0.746 176.824 176.094 -0.026 0.000 1.065 227 V CA 0.168 62.428 62.300 -0.066 0.000 1.116 227 V CB 1.096 32.912 31.823 -0.011 0.000 0.968 227 V HN 0.486 nan 8.190 nan 0.000 0.487 228 R N 2.827 123.301 120.500 -0.044 0.000 2.644 228 R HA 0.435 4.771 4.340 -0.006 0.000 0.257 228 R C -0.986 175.274 176.300 -0.066 0.000 1.082 228 R CA -0.918 55.165 56.100 -0.028 0.000 0.927 228 R CB 1.692 31.986 30.300 -0.011 0.000 1.258 228 R HN 0.766 nan 8.270 nan 0.000 0.459 229 R N 2.728 123.197 120.500 -0.051 0.000 2.560 229 R HA 0.389 4.725 4.340 -0.006 0.000 0.270 229 R C 0.989 177.252 176.300 -0.062 0.000 1.074 229 R CA 0.344 56.403 56.100 -0.069 0.000 1.140 229 R CB 0.636 30.906 30.300 -0.051 0.000 1.073 229 R HN 0.692 nan 8.270 nan 0.000 0.527 230 I N -3.737 116.792 120.570 -0.068 0.000 5.061 230 I HA 0.461 4.628 4.170 -0.006 0.000 0.336 230 I C -0.306 175.790 176.117 -0.036 0.000 1.247 230 I CA -0.145 61.124 61.300 -0.051 0.000 1.418 230 I CB 0.587 38.550 38.000 -0.060 0.000 1.467 230 I HN 0.536 nan 8.210 nan 0.000 0.510 231 E N 1.578 121.754 120.200 -0.039 0.000 2.354 231 E HA 0.484 4.830 4.350 -0.006 0.000 0.283 231 E C -0.748 175.841 176.600 -0.018 0.000 0.938 231 E CA -0.257 56.130 56.400 -0.021 0.000 0.777 231 E CB 1.258 30.950 29.700 -0.014 0.000 1.222 231 E HN 0.142 nan 8.360 nan 0.000 0.423 232 T N 3.530 118.084 114.554 -0.001 0.000 2.863 232 T HA 0.433 4.779 4.350 -0.006 0.000 0.299 232 T C 0.313 175.034 174.700 0.035 0.000 0.973 232 T CA -0.341 61.767 62.100 0.013 0.000 0.994 232 T CB -1.357 67.532 68.868 0.036 0.000 0.961 232 T HN 0.513 nan 8.240 nan 0.000 0.552 233 L N 5.523 126.766 121.223 0.032 0.000 2.667 233 L HA 0.012 4.349 4.340 -0.006 0.000 0.278 233 L C 1.449 178.365 176.870 0.076 0.000 1.217 233 L CA 0.431 55.302 54.840 0.050 0.000 0.935 233 L CB 0.210 42.301 42.059 0.053 0.000 1.193 233 L HN 0.732 nan 8.230 nan 0.000 0.493 234 K N 1.755 122.189 120.400 0.058 0.000 2.403 234 K HA 0.120 4.437 4.320 -0.006 0.000 0.199 234 K C 1.273 177.898 176.600 0.041 0.000 1.199 234 K CA 0.832 57.151 56.287 0.054 0.000 0.924 234 K CB 0.303 32.826 32.500 0.038 0.000 1.137 234 K HN 0.826 nan 8.250 nan 0.000 0.510 235 D N 0.100 120.521 120.400 0.034 0.000 4.018 235 D HA -0.250 4.387 4.640 -0.006 0.000 0.207 235 D C 1.162 177.464 176.300 0.002 0.000 1.219 235 D CA 1.860 55.873 54.000 0.022 0.000 2.366 235 D CB -1.848 38.969 40.800 0.028 0.000 1.202 235 D HN 0.432 nan 8.370 nan 0.000 0.414 236 G N -2.542 106.261 108.800 0.005 0.000 2.446 236 G HA2 0.681 4.638 3.960 -0.006 0.000 0.200 236 G HA3 0.681 4.638 3.960 -0.006 0.000 0.200 236 G C 1.241 176.142 174.900 0.002 0.000 1.707 236 G CA 1.799 46.897 45.100 -0.004 0.000 0.697 236 G HN 1.916 nan 8.290 nan 0.000 0.675 237 T N 1.126 115.683 114.554 0.005 0.000 4.152 237 T HA 0.546 4.892 4.350 -0.006 0.000 0.237 237 T C -0.752 173.952 174.700 0.006 0.000 0.971 237 T CA 0.216 62.320 62.100 0.006 0.000 1.328 237 T CB 0.029 68.899 68.868 0.003 0.000 0.912 237 T HN 0.571 nan 8.240 nan 0.000 0.587 238 D N -0.451 119.956 120.400 0.012 0.000 2.694 238 D HA 0.547 5.183 4.640 -0.006 0.000 0.260 238 D C -0.518 175.798 176.300 0.027 0.000 1.250 238 D CA -0.454 53.549 54.000 0.006 0.000 0.763 238 D CB 0.787 41.579 40.800 -0.013 0.000 1.311 238 D HN 0.341 nan 8.370 nan 0.000 0.420 239 A N -0.033 122.791 122.820 0.007 0.000 2.454 239 A HA 0.538 4.855 4.320 -0.006 0.000 0.260 239 A C 1.110 178.730 177.584 0.060 0.000 1.106 239 A CA 0.329 52.408 52.037 0.070 0.000 0.780 239 A CB 0.109 19.072 19.000 -0.063 0.000 1.044 239 A HN 1.217 nan 8.150 nan 0.000 0.498 240 V N 0.139 120.264 119.914 0.352 0.000 3.368 240 V HA 0.681 4.798 4.120 -0.006 0.000 0.255 240 V C 0.668 177.092 176.094 0.550 0.000 1.466 240 V CA 0.828 63.337 62.300 0.348 0.000 1.095 240 V CB -0.386 31.537 31.823 0.167 0.000 0.899 240 V HN 1.773 nan 8.190 nan 0.000 0.440 241 G N 0.140 109.130 108.800 0.317 0.000 2.341 241 G HA2 0.524 4.481 3.960 -0.006 0.000 0.299 241 G HA3 0.524 4.481 3.960 -0.006 0.000 0.299 241 G C -2.380 172.429 174.900 -0.151 0.000 1.274 241 G CA -0.382 44.644 45.100 -0.122 0.000 0.853 241 G HN 0.381 nan 8.290 nan 0.000 0.493 242 N N -0.904 117.704 118.700 -0.153 0.000 2.284 242 N HA 0.639 5.376 4.740 -0.006 0.000 0.289 242 N C -0.765 174.707 175.510 -0.063 0.000 1.179 242 N CA -0.853 52.135 53.050 -0.103 0.000 0.774 242 N CB 2.410 40.813 38.487 -0.140 0.000 1.548 242 N HN 0.624 nan 8.380 nan 0.000 0.473 243 R N 0.657 121.117 120.500 -0.067 0.000 2.338 243 R HA 0.562 4.898 4.340 -0.006 0.000 0.317 243 R C -1.017 175.180 176.300 -0.172 0.000 0.968 243 R CA -0.183 55.860 56.100 -0.094 0.000 0.849 243 R CB 0.715 30.974 30.300 -0.067 0.000 1.128 243 R HN 0.533 nan 8.270 nan 0.000 0.448 244 T N 3.572 117.927 114.554 -0.331 0.000 2.945 244 T HA 0.421 4.768 4.350 -0.006 0.000 0.286 244 T C -0.742 173.625 174.700 -0.554 0.000 1.025 244 T CA -0.668 61.166 62.100 -0.442 0.000 1.039 244 T CB 1.174 69.703 68.868 -0.565 0.000 1.068 244 T HN 0.538 nan 8.240 nan 0.000 0.497 245 R N 1.300 121.581 120.500 -0.365 0.000 2.686 245 R HA 0.728 5.065 4.340 -0.006 0.000 0.286 245 R C -2.061 174.120 176.300 -0.198 0.000 0.969 245 R CA -0.550 55.390 56.100 -0.266 0.000 0.898 245 R CB 1.350 31.566 30.300 -0.140 0.000 1.183 245 R HN 0.445 nan 8.270 nan 0.000 0.456 246 V N 3.798 123.635 119.914 -0.129 0.000 2.656 246 V HA 0.385 4.501 4.120 -0.006 0.000 0.307 246 V C -0.788 175.296 176.094 -0.017 0.000 1.051 246 V CA -0.818 61.451 62.300 -0.052 0.000 0.893 246 V CB 1.959 33.803 31.823 0.035 0.000 0.999 246 V HN 0.743 nan 8.190 nan 0.000 0.426 247 K N 4.008 124.396 120.400 -0.020 0.000 2.527 247 K HA 0.494 4.810 4.320 -0.006 0.000 0.240 247 K C -0.877 175.735 176.600 0.019 0.000 0.989 247 K CA -0.531 55.767 56.287 0.019 0.000 0.985 247 K CB 1.392 33.917 32.500 0.043 0.000 1.221 247 K HN 0.514 nan 8.250 nan 0.000 0.458 248 V N 5.362 125.287 119.914 0.018 0.000 2.479 248 V HA -0.094 4.022 4.120 -0.006 0.000 0.284 248 V C 1.512 177.627 176.094 0.036 0.000 0.981 248 V CA 0.312 62.609 62.300 -0.004 0.000 1.139 248 V CB -0.006 31.806 31.823 -0.019 0.000 0.947 248 V HN 0.706 nan 8.190 nan 0.000 0.468 249 V N 1.467 121.411 119.914 0.050 0.000 3.354 249 V HA 0.286 4.402 4.120 -0.006 0.000 0.258 249 V C 0.721 176.840 176.094 0.042 0.000 1.159 249 V CA 0.728 63.123 62.300 0.159 0.000 1.125 249 V CB -0.305 31.636 31.823 0.196 0.000 0.774 249 V HN 0.788 nan 8.190 nan 0.000 0.464 250 K N 1.350 121.721 120.400 -0.049 0.000 2.553 250 K HA 0.408 4.724 4.320 -0.006 0.000 0.250 250 K C -1.803 174.732 176.600 -0.108 0.000 0.953 250 K CA -0.462 55.761 56.287 -0.106 0.000 0.800 250 K CB 1.580 34.063 32.500 -0.028 0.000 1.243 250 K HN 0.247 nan 8.250 nan 0.000 0.435 251 N N 4.099 122.705 118.700 -0.156 0.000 2.558 251 N HA 0.196 4.933 4.740 -0.006 0.000 0.285 251 N C -1.219 174.238 175.510 -0.088 0.000 1.112 251 N CA -0.420 52.568 53.050 -0.103 0.000 0.857 251 N CB 1.397 39.815 38.487 -0.115 0.000 1.376 251 N HN 0.609 nan 8.380 nan 0.000 0.526 252 K N 2.467 122.842 120.400 -0.041 0.000 2.811 252 K HA 0.193 4.509 4.320 -0.006 0.000 0.217 252 K C 0.615 177.211 176.600 -0.006 0.000 1.115 252 K CA 0.004 56.280 56.287 -0.019 0.000 1.179 252 K CB 0.429 32.934 32.500 0.007 0.000 0.994 252 K HN 0.455 nan 8.250 nan 0.000 0.464 253 V N -4.404 115.500 119.914 -0.017 0.000 3.699 253 V HA 0.261 4.377 4.120 -0.006 0.000 0.323 253 V C -0.380 175.705 176.094 -0.015 0.000 1.574 253 V CA -0.592 61.703 62.300 -0.008 0.000 1.240 253 V CB 0.610 32.432 31.823 -0.002 0.000 1.014 253 V HN 0.105 nan 8.190 nan 0.000 0.469 254 S N 0.368 116.050 115.700 -0.030 0.000 2.614 254 S HA 0.602 5.069 4.470 -0.006 0.000 0.280 254 S C -3.262 171.301 174.600 -0.061 0.000 1.111 254 S CA -0.457 57.724 58.200 -0.032 0.000 0.847 254 S CB 2.008 65.192 63.200 -0.026 0.000 1.079 254 S HN 0.110 nan 8.310 nan 0.000 0.452 255 P HA 0.179 nan 4.420 nan 0.000 0.261 255 P C -2.368 174.846 177.300 -0.144 0.000 1.183 255 P CA -0.402 62.655 63.100 -0.072 0.000 0.761 255 P CB 0.017 31.708 31.700 -0.015 0.000 0.785 256 P HA 0.255 nan 4.420 nan 0.000 0.279 256 P C -0.206 176.771 177.300 -0.539 0.000 1.276 256 P CA -0.220 62.534 63.100 -0.577 0.000 0.801 256 P CB 0.544 31.654 31.700 -0.983 0.000 1.127 257 F N -4.283 115.677 119.950 0.017 0.000 2.411 257 F HA -0.176 4.347 4.527 -0.007 0.000 0.393 257 F C 0.805 176.614 175.800 0.014 0.000 0.576 257 F CA 0.270 58.279 58.000 0.015 0.000 1.609 257 F CB -2.157 36.852 39.000 0.016 0.000 2.186 257 F HN 0.211 nan 8.300 nan 0.000 0.274 258 K N 2.168 122.641 120.400 0.123 0.000 2.230 258 K HA 0.371 4.687 4.320 -0.006 0.000 0.253 258 K C 0.586 177.232 176.600 0.076 0.000 1.008 258 K CA -0.073 56.267 56.287 0.089 0.000 0.910 258 K CB 0.785 33.316 32.500 0.051 0.000 0.994 258 K HN 0.392 nan 8.250 nan 0.000 0.495 259 Q N -0.939 118.899 119.800 0.063 0.000 2.552 259 Q HA 0.746 5.083 4.340 -0.006 0.000 0.289 259 Q C -1.300 174.728 176.000 0.046 0.000 1.097 259 Q CA -1.110 54.722 55.803 0.048 0.000 0.812 259 Q CB 2.514 31.275 28.738 0.038 0.000 1.460 259 Q HN 0.704 nan 8.270 nan 0.000 0.452 260 A N 0.905 123.746 122.820 0.034 0.000 2.594 260 A HA 0.545 4.862 4.320 -0.006 0.000 0.296 260 A C -1.728 175.848 177.584 -0.013 0.000 1.056 260 A CA -0.699 51.370 52.037 0.053 0.000 0.693 260 A CB 1.589 20.658 19.000 0.116 0.000 1.278 260 A HN 0.641 nan 8.150 nan 0.000 0.408 261 E N -0.069 120.123 120.200 -0.013 0.000 2.369 261 E HA 0.820 5.167 4.350 -0.006 0.000 0.270 261 E C -1.563 175.009 176.600 -0.046 0.000 0.909 261 E CA -0.673 55.621 56.400 -0.177 0.000 0.775 261 E CB 2.592 32.222 29.700 -0.116 0.000 1.270 261 E HN 0.930 nan 8.360 nan 0.000 0.445 262 F N -1.690 118.255 119.950 -0.008 0.000 2.690 262 F HA 0.373 4.897 4.527 -0.006 0.000 0.311 262 F C -1.364 174.432 175.800 -0.007 0.000 1.111 262 F CA -1.343 56.650 58.000 -0.012 0.000 1.003 262 F CB 0.529 39.521 39.000 -0.012 0.000 1.283 262 F HN 0.108 nan 8.300 nan 0.000 0.442 263 D N 2.830 123.362 120.400 0.221 0.000 2.339 263 D HA 0.582 5.218 4.640 -0.006 0.000 0.245 263 D C -0.041 176.379 176.300 0.199 0.000 1.115 263 D CA 0.186 54.270 54.000 0.140 0.000 0.917 263 D CB 1.505 42.353 40.800 0.079 0.000 1.192 263 D HN 0.651 nan 8.370 nan 0.000 0.428 264 I N 1.914 122.556 120.570 0.120 0.000 2.719 264 I HA 0.104 4.271 4.170 -0.006 0.000 0.275 264 I C -0.309 175.824 176.117 0.027 0.000 1.228 264 I CA -0.491 60.876 61.300 0.113 0.000 1.035 264 I CB 0.549 38.631 38.000 0.137 0.000 1.286 264 I HN 0.071 nan 8.210 nan 0.000 0.531 265 L N 3.372 124.630 121.223 0.058 0.000 2.529 265 L HA 0.029 4.366 4.340 -0.006 0.000 0.287 265 L C 0.016 176.935 176.870 0.083 0.000 1.241 265 L CA 0.087 54.973 54.840 0.077 0.000 0.857 265 L CB -0.148 41.980 42.059 0.114 0.000 1.113 265 L HN 0.337 nan 8.230 nan 0.000 0.504 266 Y N 1.848 122.183 120.300 0.058 0.000 2.987 266 Y HA -0.006 4.541 4.550 -0.006 0.000 0.339 266 Y C 1.541 177.488 175.900 0.078 0.000 1.272 266 Y CA 1.627 59.760 58.100 0.054 0.000 1.562 266 Y CB -0.085 38.395 38.460 0.035 0.000 1.253 266 Y HN 0.870 nan 8.280 nan 0.000 0.604 267 G N 1.220 110.156 108.800 0.226 0.000 2.855 267 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.231 267 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.231 267 G C 0.564 175.631 174.900 0.279 0.000 1.242 267 G CA 0.484 45.728 45.100 0.240 0.000 0.789 267 G HN 0.592 nan 8.290 nan 0.000 0.517 268 Q N 1.045 120.954 119.800 0.182 0.000 2.722 268 Q HA 0.448 4.785 4.340 -0.006 0.000 0.214 268 Q C 1.321 177.407 176.000 0.142 0.000 1.109 268 Q CA 0.334 56.208 55.803 0.117 0.000 1.066 268 Q CB 0.241 29.032 28.738 0.089 0.000 1.290 268 Q HN 0.577 nan 8.270 nan 0.000 0.620 269 G N -0.064 108.777 108.800 0.068 0.000 3.022 269 G HA2 0.401 4.357 3.960 -0.006 0.000 0.157 269 G HA3 0.401 4.357 3.960 -0.006 0.000 0.157 269 G C -0.255 174.751 174.900 0.176 0.000 1.468 269 G CA -0.793 44.368 45.100 0.101 0.000 1.058 269 G HN 0.504 nan 8.290 nan 0.000 0.581 270 I N 1.797 122.531 120.570 0.273 0.000 2.308 270 I HA 0.129 4.295 4.170 -0.006 0.000 0.293 270 I C 0.802 176.928 176.117 0.015 0.000 1.078 270 I CA -0.039 61.316 61.300 0.092 0.000 1.292 270 I CB 1.269 39.192 38.000 -0.128 0.000 1.423 270 I HN 0.255 nan 8.210 nan 0.000 0.493 271 S N 6.526 122.255 115.700 0.048 0.000 2.629 271 S HA -0.039 4.427 4.470 -0.006 0.000 0.302 271 S C 1.458 176.039 174.600 -0.032 0.000 1.244 271 S CA 0.027 58.235 58.200 0.013 0.000 1.098 271 S CB 0.149 63.369 63.200 0.033 0.000 0.858 271 S HN 0.700 nan 8.310 nan 0.000 0.502 272 R N 3.958 124.421 120.500 -0.061 0.000 2.075 272 R HA -0.110 4.226 4.340 -0.006 0.000 0.230 272 R C 2.097 178.350 176.300 -0.079 0.000 1.140 272 R CA 2.034 58.080 56.100 -0.090 0.000 0.928 272 R CB -0.334 29.908 30.300 -0.095 0.000 0.834 272 R HN 0.851 nan 8.270 nan 0.000 0.429 273 E N -0.137 120.025 120.200 -0.065 0.000 2.118 273 E HA -0.168 4.178 4.350 -0.006 0.000 0.195 273 E C 1.964 178.521 176.600 -0.072 0.000 0.992 273 E CA 1.357 57.715 56.400 -0.069 0.000 0.804 273 E CB -0.820 28.852 29.700 -0.046 0.000 0.741 273 E HN 0.596 nan 8.360 nan 0.000 0.458 274 G N 1.771 110.546 108.800 -0.042 0.000 2.586 274 G HA2 -0.373 3.583 3.960 -0.006 0.000 0.218 274 G HA3 -0.373 3.583 3.960 -0.006 0.000 0.218 274 G C 1.873 176.747 174.900 -0.043 0.000 1.216 274 G CA 1.867 46.950 45.100 -0.027 0.000 0.786 274 G HN 0.348 nan 8.290 nan 0.000 0.583 275 S N 0.659 116.339 115.700 -0.033 0.000 2.359 275 S HA -0.138 4.328 4.470 -0.006 0.000 0.222 275 S C 2.342 176.883 174.600 -0.098 0.000 1.038 275 S CA 1.382 59.555 58.200 -0.045 0.000 1.051 275 S CB -0.506 62.657 63.200 -0.062 0.000 0.944 275 S HN 0.348 nan 8.310 nan 0.000 0.433 276 L N 1.126 122.273 121.223 -0.127 0.000 1.976 276 L HA -0.249 4.087 4.340 -0.006 0.000 0.223 276 L C 2.347 179.107 176.870 -0.184 0.000 1.081 276 L CA 1.723 56.461 54.840 -0.171 0.000 0.784 276 L CB -0.912 41.048 42.059 -0.165 0.000 0.896 276 L HN 0.325 nan 8.230 nan 0.000 0.438 277 I N -0.626 119.831 120.570 -0.189 0.000 2.118 277 I HA -0.336 3.831 4.170 -0.006 0.000 0.241 277 I C 2.330 178.329 176.117 -0.196 0.000 1.070 277 I CA 1.457 62.601 61.300 -0.261 0.000 1.327 277 I CB -0.645 37.127 38.000 -0.380 0.000 1.034 277 I HN 0.361 nan 8.210 nan 0.000 0.405 278 D N 0.797 121.119 120.400 -0.130 0.000 2.108 278 D HA -0.216 4.420 4.640 -0.006 0.000 0.190 278 D C 2.325 178.611 176.300 -0.024 0.000 0.995 278 D CA 1.721 55.688 54.000 -0.055 0.000 0.834 278 D CB -0.223 40.565 40.800 -0.020 0.000 0.967 278 D HN 0.303 nan 8.370 nan 0.000 0.446 279 M N 0.465 120.033 119.600 -0.053 0.000 2.065 279 M HA -0.115 4.361 4.480 -0.006 0.000 0.259 279 M C 2.416 178.696 176.300 -0.034 0.000 1.069 279 M CA 1.774 57.044 55.300 -0.049 0.000 1.110 279 M CB -0.720 31.774 32.600 -0.177 0.000 1.328 279 M HN 0.055 nan 8.290 nan 0.000 0.405 280 G N 0.134 108.851 108.800 -0.138 0.000 2.599 280 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.219 280 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.219 280 G C 1.440 176.403 174.900 0.106 0.000 1.193 280 G CA 1.445 46.478 45.100 -0.111 0.000 0.778 280 G HN 0.327 nan 8.290 nan 0.000 0.589 281 V N 2.102 122.061 119.914 0.076 0.000 2.222 281 V HA -0.335 3.781 4.120 -0.006 0.000 0.252 281 V C 2.916 179.114 176.094 0.174 0.000 1.060 281 V CA 2.972 65.357 62.300 0.140 0.000 1.027 281 V CB -0.775 31.122 31.823 0.123 0.000 0.644 281 V HN 0.884 nan 8.190 nan 0.000 0.448 282 E N -0.223 120.075 120.200 0.164 0.000 2.038 282 E HA -0.309 4.038 4.350 -0.006 0.000 0.195 282 E C 1.888 178.588 176.600 0.166 0.000 1.000 282 E CA 2.184 58.674 56.400 0.150 0.000 0.803 282 E CB -0.592 29.197 29.700 0.149 0.000 0.750 282 E HN 0.762 nan 8.360 nan 0.000 0.448 283 H N -0.098 119.059 119.070 0.144 0.000 2.567 283 H HA 0.171 4.723 4.556 -0.006 0.000 0.276 283 H C 1.245 176.831 175.328 0.429 0.000 1.016 283 H CA 0.963 57.174 56.048 0.273 0.000 1.186 283 H CB 0.224 30.139 29.762 0.254 0.000 1.351 283 H HN 0.568 nan 8.280 nan 0.000 0.605 284 G N -0.527 108.513 108.800 0.401 0.000 2.189 284 G HA2 -0.380 3.577 3.960 -0.006 0.000 0.267 284 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.267 284 G C 0.850 175.961 174.900 0.353 0.000 0.975 284 G CA 0.669 45.949 45.100 0.300 0.000 0.644 284 G HN 0.386 nan 8.290 nan 0.000 0.537 285 F N 0.106 120.133 119.950 0.129 0.000 2.186 285 F HA 0.316 4.839 4.527 -0.006 0.000 0.299 285 F C 1.853 177.788 175.800 0.224 0.000 1.090 285 F CA 0.571 58.670 58.000 0.165 0.000 1.307 285 F CB -0.149 38.915 39.000 0.108 0.000 1.019 285 F HN 0.361 nan 8.300 nan 0.000 0.489 286 I N 0.830 121.611 120.570 0.352 0.000 2.330 286 I HA 0.315 4.481 4.170 -0.006 0.000 0.289 286 I C -0.021 176.250 176.117 0.257 0.000 1.001 286 I CA -0.558 60.906 61.300 0.274 0.000 1.193 286 I CB 0.678 38.736 38.000 0.097 0.000 1.345 286 I HN -0.088 nan 8.210 nan 0.000 0.461 287 R N 5.473 126.128 120.500 0.259 0.000 2.500 287 R HA 0.613 4.950 4.340 -0.006 0.000 0.277 287 R C -0.513 175.954 176.300 0.278 0.000 1.026 287 R CA -0.469 55.764 56.100 0.222 0.000 1.058 287 R CB 1.287 31.682 30.300 0.158 0.000 1.078 287 R HN 0.659 nan 8.270 nan 0.000 0.509 288 K N 1.073 121.612 120.400 0.231 0.000 2.559 288 K HA 0.494 4.811 4.320 -0.006 0.000 0.249 288 K C -0.125 176.515 176.600 0.067 0.000 0.958 288 K CA -0.180 56.211 56.287 0.172 0.000 0.901 288 K CB 1.182 33.833 32.500 0.251 0.000 1.124 288 K HN 0.864 nan 8.250 nan 0.000 0.437 289 S N 0.442 116.173 115.700 0.051 0.000 2.626 289 S HA 0.655 5.121 4.470 -0.006 0.000 0.257 289 S C 1.048 175.658 174.600 0.017 0.000 1.288 289 S CA -0.062 58.157 58.200 0.031 0.000 0.980 289 S CB 0.182 63.391 63.200 0.015 0.000 0.975 289 S HN 1.487 nan 8.310 nan 0.000 0.577 290 G N -0.286 108.527 108.800 0.022 0.000 2.305 290 G HA2 0.425 4.381 3.960 -0.006 0.000 0.243 290 G HA3 0.425 4.381 3.960 -0.006 0.000 0.243 290 G C 0.789 175.733 174.900 0.074 0.000 1.288 290 G CA 0.733 45.847 45.100 0.023 0.000 0.901 290 G HN 1.599 nan 8.290 nan 0.000 0.516 291 S N 0.112 115.797 115.700 -0.024 0.000 2.981 291 S HA -0.168 4.298 4.470 -0.006 0.000 0.274 291 S C 0.051 174.514 174.600 -0.229 0.000 1.297 291 S CA 1.979 60.134 58.200 -0.074 0.000 1.266 291 S CB -1.634 61.625 63.200 0.098 0.000 1.542 291 S HN 0.778 nan 8.310 nan 0.000 0.674 292 W N -0.326 120.744 121.300 -0.384 0.000 3.033 292 W HA 0.731 5.388 4.660 -0.006 0.000 0.336 292 W C -0.838 175.395 176.519 -0.478 0.000 1.173 292 W CA -0.799 56.324 57.345 -0.370 0.000 1.185 292 W CB 0.740 30.098 29.460 -0.170 0.000 1.425 292 W HN -0.015 nan 8.180 nan 0.000 0.536 293 F N 1.695 121.728 119.950 0.139 0.000 2.495 293 F HA 0.694 5.218 4.527 -0.006 0.000 0.327 293 F C 0.537 176.371 175.800 0.057 0.000 1.103 293 F CA -1.067 56.975 58.000 0.070 0.000 0.949 293 F CB 1.862 40.862 39.000 -0.001 0.000 1.142 293 F HN 0.131 nan 8.300 nan 0.000 0.457 294 T N -0.119 114.615 114.554 0.300 0.000 2.916 294 T HA 0.581 4.928 4.350 -0.006 0.000 0.305 294 T C -1.958 172.905 174.700 0.270 0.000 1.119 294 T CA -0.799 61.420 62.100 0.199 0.000 1.008 294 T CB 1.912 70.864 68.868 0.139 0.000 1.129 294 T HN 0.481 nan 8.240 nan 0.000 0.480 295 Y N 1.096 121.449 120.300 0.089 0.000 2.322 295 Y HA 0.480 5.027 4.550 -0.006 0.000 0.324 295 Y C 0.114 176.072 175.900 0.097 0.000 1.027 295 Y CA -1.226 56.939 58.100 0.109 0.000 1.179 295 Y CB 1.120 39.656 38.460 0.128 0.000 1.136 295 Y HN 1.075 nan 8.280 nan 0.000 0.449 296 E N 4.799 124.824 120.200 -0.291 0.000 2.160 296 E HA -0.255 4.091 4.350 -0.006 0.000 0.180 296 E C 1.179 177.664 176.600 -0.193 0.000 1.452 296 E CA 1.470 57.671 56.400 -0.331 0.000 0.683 296 E CB -1.035 28.308 29.700 -0.596 0.000 1.072 296 E HN 1.263 nan 8.360 nan 0.000 0.332 297 G N 0.583 109.338 108.800 -0.076 0.000 2.417 297 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.233 297 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.233 297 G C 0.128 175.030 174.900 0.003 0.000 1.103 297 G CA 0.325 45.405 45.100 -0.033 0.000 0.647 297 G HN 0.446 nan 8.290 nan 0.000 0.512 298 E N 1.239 121.450 120.200 0.019 0.000 2.373 298 E HA 0.434 4.780 4.350 -0.006 0.000 0.267 298 E C -0.277 176.347 176.600 0.041 0.000 1.032 298 E CA -0.005 56.444 56.400 0.082 0.000 0.889 298 E CB 0.418 30.233 29.700 0.193 0.000 0.984 298 E HN 0.410 nan 8.360 nan 0.000 0.425 299 Q N 2.499 122.292 119.800 -0.012 0.000 2.421 299 Q HA 0.128 4.464 4.340 -0.006 0.000 0.242 299 Q C 0.190 175.888 176.000 -0.503 0.000 1.024 299 Q CA -0.127 55.632 55.803 -0.074 0.000 0.891 299 Q CB 0.682 29.451 28.738 0.052 0.000 1.222 299 Q HN 0.445 nan 8.270 nan 0.000 0.483 300 L N 0.907 121.754 121.223 -0.626 0.000 2.093 300 L HA 0.231 4.567 4.340 -0.006 0.000 0.208 300 L C 1.009 177.456 176.870 -0.705 0.000 1.085 300 L CA 1.419 55.434 54.840 -1.374 0.000 0.755 300 L CB -0.528 41.275 42.059 -0.425 0.000 0.904 300 L HN 0.795 nan 8.230 nan 0.000 0.435 301 G N -3.013 105.674 108.800 -0.190 0.000 2.337 301 G HA2 0.393 4.350 3.960 -0.006 0.000 0.310 301 G HA3 0.393 4.350 3.960 -0.006 0.000 0.310 301 G C -1.182 173.538 174.900 -0.299 0.000 1.534 301 G CA -0.408 44.610 45.100 -0.136 0.000 0.982 301 G HN 0.129 nan 8.290 nan 0.000 0.672 302 Q N -0.425 118.866 119.800 -0.848 0.000 2.361 302 Q HA 0.763 5.099 4.340 -0.006 0.000 0.250 302 Q C 0.820 176.440 176.000 -0.634 0.000 1.023 302 Q CA 0.427 55.406 55.803 -1.372 0.000 0.915 302 Q CB 0.912 28.158 28.738 -2.488 0.000 1.238 302 Q HN 2.746 nan 8.270 nan 0.000 0.451 303 G N 1.642 110.191 108.800 -0.418 0.000 3.444 303 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.685 303 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.685 303 G C 0.464 175.443 174.900 0.132 0.000 1.145 303 G CA 0.067 45.079 45.100 -0.146 0.000 0.973 303 G HN 0.885 nan 8.290 nan 0.000 0.525 304 K N 0.565 121.190 120.400 0.375 0.000 2.090 304 K HA -0.280 4.036 4.320 -0.006 0.000 0.218 304 K C 2.159 178.845 176.600 0.143 0.000 1.055 304 K CA 2.400 58.920 56.287 0.390 0.000 0.941 304 K CB -0.103 32.540 32.500 0.239 0.000 0.722 304 K HN 0.566 nan 8.250 nan 0.000 0.458 305 E N 0.604 120.860 120.200 0.093 0.000 2.070 305 E HA -0.208 4.138 4.350 -0.006 0.000 0.197 305 E C 1.817 178.455 176.600 0.063 0.000 1.004 305 E CA 1.256 57.693 56.400 0.061 0.000 0.805 305 E CB -0.441 29.285 29.700 0.044 0.000 0.744 305 E HN 0.443 nan 8.360 nan 0.000 0.451 306 N N 0.398 119.130 118.700 0.053 0.000 2.223 306 N HA -0.131 4.605 4.740 -0.006 0.000 0.185 306 N C 1.756 177.342 175.510 0.126 0.000 1.016 306 N CA 1.183 54.269 53.050 0.059 0.000 0.863 306 N CB -0.130 38.346 38.487 -0.018 0.000 0.983 306 N HN 0.115 nan 8.380 nan 0.000 0.429 307 A N 1.528 124.427 122.820 0.132 0.000 1.969 307 A HA -0.103 4.213 4.320 -0.006 0.000 0.218 307 A C 2.294 179.948 177.584 0.117 0.000 1.169 307 A CA 0.808 52.924 52.037 0.132 0.000 0.635 307 A CB -0.357 18.680 19.000 0.062 0.000 0.810 307 A HN 0.174 nan 8.150 nan 0.000 0.445 308 R N -0.315 120.224 120.500 0.066 0.000 2.061 308 R HA -0.153 4.183 4.340 -0.006 0.000 0.230 308 R C 2.633 178.977 176.300 0.072 0.000 1.140 308 R CA 2.179 58.304 56.100 0.041 0.000 0.940 308 R CB -0.422 29.896 30.300 0.029 0.000 0.839 308 R HN 0.444 nan 8.270 nan 0.000 0.429 309 K N 0.637 121.088 120.400 0.084 0.000 2.034 309 K HA -0.244 4.072 4.320 -0.006 0.000 0.214 309 K C 1.850 178.504 176.600 0.089 0.000 1.051 309 K CA 2.052 58.383 56.287 0.074 0.000 0.931 309 K CB -1.553 30.994 32.500 0.078 0.000 0.715 309 K HN 0.341 nan 8.250 nan 0.000 0.446 310 F N 0.842 120.801 119.950 0.014 0.000 2.063 310 F HA -0.219 4.304 4.527 -0.006 0.000 0.298 310 F C 2.046 177.854 175.800 0.013 0.000 1.105 310 F CA 2.178 60.194 58.000 0.026 0.000 1.215 310 F CB -0.304 38.725 39.000 0.047 0.000 0.972 310 F HN 0.119 nan 8.300 nan 0.000 0.483 311 L N 0.032 121.332 121.223 0.129 0.000 2.156 311 L HA -0.097 4.240 4.340 -0.006 0.000 0.208 311 L C 2.681 179.520 176.870 -0.051 0.000 1.095 311 L CA 1.592 56.439 54.840 0.012 0.000 0.770 311 L CB -1.742 40.337 42.059 0.034 0.000 0.914 311 L HN 0.269 nan 8.230 nan 0.000 0.439 312 L N -1.725 119.482 121.223 -0.028 0.000 2.362 312 L HA -0.114 4.223 4.340 -0.006 0.000 0.219 312 L C 2.205 179.039 176.870 -0.060 0.000 1.134 312 L CA 1.914 56.733 54.840 -0.035 0.000 0.807 312 L CB -0.996 41.056 42.059 -0.011 0.000 0.927 312 L HN 0.435 nan 8.230 nan 0.000 0.447 313 E N -0.975 119.165 120.200 -0.101 0.000 2.152 313 E HA 0.060 4.407 4.350 -0.006 0.000 0.195 313 E C 0.175 176.683 176.600 -0.152 0.000 0.934 313 E CA 0.096 56.424 56.400 -0.120 0.000 0.869 313 E CB 0.072 29.694 29.700 -0.131 0.000 0.842 313 E HN 0.633 nan 8.360 nan 0.000 0.472 314 N N 2.958 121.511 118.700 -0.245 0.000 2.895 314 N HA -0.014 4.723 4.740 -0.006 0.000 0.277 314 N C 0.901 176.336 175.510 -0.126 0.000 1.185 314 N CA 0.292 53.213 53.050 -0.215 0.000 1.106 314 N CB 0.877 39.152 38.487 -0.354 0.000 1.422 314 N HN 0.260 nan 8.380 nan 0.000 0.521 315 T N -1.717 112.785 114.554 -0.087 0.000 2.721 315 T HA -0.213 4.133 4.350 -0.006 0.000 0.268 315 T C 1.135 175.810 174.700 -0.041 0.000 1.038 315 T CA 1.223 63.287 62.100 -0.060 0.000 1.145 315 T CB 0.096 68.934 68.868 -0.049 0.000 0.858 315 T HN 0.252 nan 8.240 nan 0.000 0.459 316 D N 1.209 121.592 120.400 -0.029 0.000 2.097 316 D HA -0.006 4.630 4.640 -0.006 0.000 0.195 316 D C 1.200 177.512 176.300 0.020 0.000 0.989 316 D CA 0.793 54.791 54.000 -0.002 0.000 0.827 316 D CB -0.470 40.334 40.800 0.008 0.000 0.966 316 D HN 0.335 nan 8.370 nan 0.000 0.456 317 V N 0.376 120.309 119.914 0.031 0.000 3.376 317 V HA 0.236 4.352 4.120 -0.006 0.000 0.303 317 V C 1.442 177.535 176.094 -0.002 0.000 1.100 317 V CA 0.537 62.887 62.300 0.083 0.000 1.126 317 V CB 1.125 33.039 31.823 0.152 0.000 1.085 317 V HN 0.499 nan 8.190 nan 0.000 0.480 318 A N 1.636 124.418 122.820 -0.063 0.000 1.699 318 A HA -0.388 3.929 4.320 -0.006 0.000 0.227 318 A C 1.749 179.271 177.584 -0.102 0.000 0.493 318 A CA 2.103 54.069 52.037 -0.120 0.000 1.113 318 A CB -2.331 16.621 19.000 -0.080 0.000 1.450 318 A HN 0.920 nan 8.150 nan 0.000 0.714 319 N N -0.627 118.038 118.700 -0.058 0.000 2.205 319 N HA -0.151 4.586 4.740 -0.006 0.000 0.186 319 N C 1.729 177.218 175.510 -0.036 0.000 1.015 319 N CA 1.407 54.428 53.050 -0.048 0.000 0.862 319 N CB -0.116 38.353 38.487 -0.029 0.000 0.986 319 N HN 0.799 nan 8.380 nan 0.000 0.429 320 E N 0.139 120.333 120.200 -0.009 0.000 2.190 320 E HA -0.000 4.346 4.350 -0.006 0.000 0.191 320 E C 1.539 178.136 176.600 -0.006 0.000 0.978 320 E CA 0.362 56.783 56.400 0.034 0.000 0.839 320 E CB 0.261 30.036 29.700 0.126 0.000 0.787 320 E HN 0.393 nan 8.360 nan 0.000 0.473 321 I N 0.931 121.425 120.570 -0.126 0.000 3.251 321 I HA -0.096 4.070 4.170 -0.006 0.000 0.277 321 I C 2.371 178.332 176.117 -0.261 0.000 1.268 321 I CA 0.412 61.562 61.300 -0.249 0.000 1.449 321 I CB 0.056 37.811 38.000 -0.409 0.000 1.083 321 I HN 0.094 nan 8.210 nan 0.000 0.464 322 E N 1.431 121.521 120.200 -0.183 0.000 2.086 322 E HA -0.191 4.156 4.350 -0.006 0.000 0.190 322 E C 1.982 178.493 176.600 -0.150 0.000 0.975 322 E CA 0.884 57.178 56.400 -0.178 0.000 0.813 322 E CB 0.300 29.922 29.700 -0.131 0.000 0.768 322 E HN 0.184 nan 8.360 nan 0.000 0.457 323 K N 1.525 121.870 120.400 -0.091 0.000 1.965 323 K HA -0.134 4.182 4.320 -0.006 0.000 0.214 323 K C 2.031 178.613 176.600 -0.030 0.000 1.046 323 K CA 1.932 58.193 56.287 -0.044 0.000 0.944 323 K CB -0.176 32.322 32.500 -0.002 0.000 0.726 323 K HN -0.076 nan 8.250 nan 0.000 0.441 324 K N 0.081 120.494 120.400 0.021 0.000 2.144 324 K HA -0.209 4.107 4.320 -0.006 0.000 0.209 324 K C 2.127 178.723 176.600 -0.008 0.000 1.047 324 K CA 2.026 58.410 56.287 0.163 0.000 0.927 324 K CB -0.387 32.346 32.500 0.387 0.000 0.716 324 K HN 0.263 nan 8.250 nan 0.000 0.454 325 I N 1.025 121.393 120.570 -0.337 0.000 2.206 325 I HA -0.202 3.964 4.170 -0.006 0.000 0.239 325 I C 2.748 178.732 176.117 -0.221 0.000 1.078 325 I CA 1.351 62.368 61.300 -0.472 0.000 1.367 325 I CB -0.567 37.104 38.000 -0.549 0.000 1.078 325 I HN 0.135 nan 8.210 nan 0.000 0.413 326 K N 0.782 121.082 120.400 -0.166 0.000 2.442 326 K HA -0.207 4.110 4.320 -0.006 0.000 0.200 326 K C 1.726 178.298 176.600 -0.048 0.000 1.045 326 K CA 1.697 57.922 56.287 -0.103 0.000 0.937 326 K CB -0.946 31.502 32.500 -0.087 0.000 0.757 326 K HN 0.523 nan 8.250 nan 0.000 0.474 327 E N -0.388 119.801 120.200 -0.017 0.000 2.042 327 E HA -0.045 4.302 4.350 -0.006 0.000 0.189 327 E C 2.069 178.704 176.600 0.058 0.000 0.974 327 E CA 0.567 56.988 56.400 0.034 0.000 0.806 327 E CB 0.055 29.801 29.700 0.076 0.000 0.769 327 E HN 0.538 nan 8.360 nan 0.000 0.451 328 K N 0.480 120.942 120.400 0.102 0.000 2.520 328 K HA -0.132 4.185 4.320 -0.006 0.000 0.197 328 K C 1.211 177.869 176.600 0.096 0.000 1.043 328 K CA 0.676 57.049 56.287 0.143 0.000 0.944 328 K CB 0.262 32.930 32.500 0.279 0.000 0.770 328 K HN 0.052 nan 8.250 nan 0.000 0.480 329 L N -2.463 118.785 121.223 0.042 0.000 3.609 329 L HA 0.369 4.705 4.340 -0.006 0.000 0.177 329 L C 1.237 178.113 176.870 0.011 0.000 1.172 329 L CA 0.444 55.301 54.840 0.028 0.000 0.849 329 L CB -0.992 41.068 42.059 0.002 0.000 1.539 329 L HN 0.077 nan 8.230 nan 0.000 0.623 330 G N 0.000 108.793 108.800 -0.012 0.000 5.446 330 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 330 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 330 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925