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 1jvs_1_A DATA FIRST_RESID 0 DATA SEQUENCE GKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RXVEQCLEFS DATA SEQUENCE PRYAVXDDEA SAKLLKTXLQ QQGSRTEVLS GQQAACDXAA LEDVDQVXAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFXDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE XTPDQACRHP NWSXGRKISV DSATXXNKGL EYIEARWLFN ASASQXEVLI DATA SEQUENCE HPQSVIHSXV RYQDGSVLAQ LGEPDXRTPI AHTXAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AXEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKXDXR EPQCVDDVLS VDANAREVAR KEVXRLASSA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.846 174.900 -0.089 0.000 0.946 0 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 1 K N 1.929 122.275 120.400 -0.090 0.000 2.172 1 K HA 0.417 4.738 4.320 0.000 0.000 0.276 1 K C -0.246 176.434 176.600 0.133 0.000 1.013 1 K CA -0.584 55.740 56.287 0.062 0.000 0.913 1 K CB 1.762 34.386 32.500 0.207 0.000 1.055 1 K HN 0.493 nan 8.250 nan 0.000 0.461 2 Q N 3.149 123.012 119.800 0.104 0.000 2.290 2 Q HA 0.437 4.777 4.340 0.000 0.000 0.259 2 Q C 0.105 176.164 176.000 0.098 0.000 0.941 2 Q CA -0.511 55.348 55.803 0.094 0.000 0.912 2 Q CB 1.295 30.070 28.738 0.061 0.000 1.244 2 Q HN 0.586 nan 8.270 nan 0.000 0.441 3 L N -1.173 120.105 121.223 0.091 0.000 2.350 3 L HA 0.803 5.143 4.340 0.000 0.000 0.260 3 L C -0.672 176.216 176.870 0.030 0.000 1.015 3 L CA -0.753 54.121 54.840 0.057 0.000 0.821 3 L CB 2.538 44.624 42.059 0.044 0.000 1.370 3 L HN 0.193 nan 8.230 nan 0.000 0.416 4 T N 2.872 117.434 114.554 0.012 0.000 2.807 4 T HA 0.608 4.958 4.350 0.000 0.000 0.279 4 T C -0.275 174.410 174.700 -0.025 0.000 0.993 4 T CA -0.190 61.913 62.100 0.005 0.000 0.970 4 T CB 1.200 70.074 68.868 0.011 0.000 0.950 4 T HN 0.443 nan 8.240 nan 0.000 0.441 5 I N 4.184 124.731 120.570 -0.038 0.000 2.328 5 I HA 0.265 4.435 4.170 0.000 0.000 0.287 5 I C -0.800 175.291 176.117 -0.043 0.000 1.012 5 I CA -0.885 60.380 61.300 -0.060 0.000 1.195 5 I CB 1.160 39.101 38.000 -0.097 0.000 1.350 5 I HN 0.231 nan 8.210 nan 0.000 0.464 6 L N 6.154 127.354 121.223 -0.038 0.000 2.283 6 L HA 0.420 4.760 4.340 0.000 0.000 0.287 6 L C 0.879 177.731 176.870 -0.029 0.000 1.073 6 L CA 0.044 54.867 54.840 -0.028 0.000 0.822 6 L CB 0.234 42.278 42.059 -0.025 0.000 1.186 6 L HN 0.850 nan 8.230 nan 0.000 0.436 7 G N 2.147 110.932 108.800 -0.025 0.000 2.414 7 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 7 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 7 G C 0.904 175.783 174.900 -0.034 0.000 1.128 7 G CA 0.428 45.514 45.100 -0.023 0.000 0.944 7 G HN 0.779 nan 8.290 nan 0.000 0.500 8 S N -0.971 114.706 115.700 -0.038 0.000 2.402 8 S HA -0.123 4.348 4.470 0.000 0.000 0.229 8 S C 2.412 176.986 174.600 -0.043 0.000 1.021 8 S CA 2.175 60.341 58.200 -0.056 0.000 0.974 8 S CB -0.484 62.678 63.200 -0.063 0.000 0.800 8 S HN 1.626 nan 8.310 nan 0.000 0.484 9 T N -1.116 113.424 114.554 -0.023 0.000 3.118 9 T HA 0.341 4.691 4.350 0.000 0.000 0.260 9 T C 1.046 175.739 174.700 -0.011 0.000 1.139 9 T CA 0.301 62.395 62.100 -0.011 0.000 1.085 9 T CB -0.598 68.270 68.868 -0.000 0.000 0.934 9 T HN 0.486 nan 8.240 nan 0.000 0.518 10 G N 0.409 109.198 108.800 -0.018 0.000 2.563 10 G HA2 0.377 4.338 3.960 0.000 0.000 0.283 10 G HA3 0.377 4.338 3.960 0.000 0.000 0.283 10 G C 0.983 175.869 174.900 -0.023 0.000 1.309 10 G CA -0.036 45.054 45.100 -0.017 0.000 1.022 10 G HN 0.166 nan 8.290 nan 0.000 0.501 11 S N -1.192 114.495 115.700 -0.022 0.000 2.348 11 S HA -0.145 4.325 4.470 0.000 0.000 0.221 11 S C 2.382 176.955 174.600 -0.046 0.000 1.033 11 S CA 1.066 59.248 58.200 -0.030 0.000 1.010 11 S CB -0.338 62.844 63.200 -0.029 0.000 0.891 11 S HN 0.364 nan 8.310 nan 0.000 0.442 12 I N 1.800 122.341 120.570 -0.048 0.000 2.286 12 I HA -0.087 4.084 4.170 0.000 0.000 0.248 12 I C 2.694 178.768 176.117 -0.071 0.000 1.115 12 I CA 1.469 62.732 61.300 -0.062 0.000 1.392 12 I CB -2.094 35.873 38.000 -0.055 0.000 1.065 12 I HN 0.461 nan 8.210 nan 0.000 0.418 13 G N 0.157 108.919 108.800 -0.063 0.000 2.421 13 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 13 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 13 G C 1.819 176.666 174.900 -0.090 0.000 1.171 13 G CA 1.042 46.094 45.100 -0.079 0.000 0.775 13 G HN 0.412 nan 8.290 nan 0.000 0.543 14 C N 0.571 119.835 119.300 -0.060 0.000 2.446 14 C HA 0.050 4.510 4.460 0.000 0.000 0.277 14 C C 3.390 178.353 174.990 -0.044 0.000 1.275 14 C CA 1.091 60.084 59.018 -0.042 0.000 1.727 14 C CB -0.800 26.932 27.740 -0.013 0.000 2.010 14 C HN 0.400 nan 8.230 nan 0.000 0.486 15 S N 0.170 115.836 115.700 -0.056 0.000 2.368 15 S HA -0.204 4.266 4.470 0.000 0.000 0.225 15 S C 2.060 176.611 174.600 -0.083 0.000 1.030 15 S CA 2.021 60.183 58.200 -0.063 0.000 0.999 15 S CB -0.606 62.546 63.200 -0.080 0.000 0.844 15 S HN 0.780 nan 8.310 nan 0.000 0.459 16 T N 1.206 115.695 114.554 -0.110 0.000 2.867 16 T HA 0.005 4.356 4.350 0.000 0.000 0.268 16 T C 1.623 176.221 174.700 -0.170 0.000 1.057 16 T CA 0.671 62.681 62.100 -0.150 0.000 1.136 16 T CB -0.254 68.516 68.868 -0.162 0.000 0.874 16 T HN 0.099 nan 8.240 nan 0.000 0.466 17 L N 1.604 122.724 121.223 -0.173 0.000 2.217 17 L HA 0.138 4.478 4.340 0.000 0.000 0.211 17 L C 2.175 179.054 176.870 0.016 0.000 1.107 17 L CA 1.516 56.206 54.840 -0.251 0.000 0.783 17 L CB -0.903 40.939 42.059 -0.362 0.000 0.919 17 L HN 0.307 nan 8.230 nan 0.000 0.442 18 D N -1.238 119.193 120.400 0.051 0.000 2.183 18 D HA -0.114 4.526 4.640 0.000 0.000 0.203 18 D C 2.154 178.565 176.300 0.185 0.000 0.969 18 D CA 0.765 54.858 54.000 0.155 0.000 0.842 18 D CB 0.364 41.223 40.800 0.097 0.000 0.957 18 D HN 0.140 nan 8.370 nan 0.000 0.484 19 V N -0.105 119.828 119.914 0.032 0.000 2.548 19 V HA -0.159 3.961 4.120 0.000 0.000 0.249 19 V C 2.632 178.776 176.094 0.084 0.000 1.055 19 V CA 0.935 63.231 62.300 -0.007 0.000 1.065 19 V CB -0.173 31.561 31.823 -0.148 0.000 0.681 19 V HN 0.099 nan 8.190 nan 0.000 0.462 20 V N 0.058 120.014 119.914 0.069 0.000 2.407 20 V HA -0.234 3.886 4.120 0.000 0.000 0.248 20 V C 2.608 178.905 176.094 0.339 0.000 1.055 20 V CA 1.870 64.294 62.300 0.206 0.000 1.049 20 V CB -0.807 31.109 31.823 0.155 0.000 0.662 20 V HN 0.482 nan 8.190 nan 0.000 0.455 21 R N -0.391 120.321 120.500 0.354 0.000 2.083 21 R HA -0.180 4.160 4.340 0.000 0.000 0.237 21 R C 2.179 178.558 176.300 0.130 0.000 1.137 21 R CA 1.881 58.118 56.100 0.229 0.000 0.951 21 R CB -0.516 29.885 30.300 0.167 0.000 0.851 21 R HN 0.576 nan 8.270 nan 0.000 0.434 22 H N -0.437 118.697 119.070 0.107 0.000 2.559 22 H HA 0.042 4.598 4.556 0.000 0.000 0.273 22 H C -0.132 175.250 175.328 0.090 0.000 1.000 22 H CA 0.766 56.860 56.048 0.077 0.000 1.195 22 H CB 0.076 29.869 29.762 0.051 0.000 1.368 22 H HN 0.204 nan 8.280 nan 0.000 0.592 23 N N -0.242 118.614 118.700 0.261 0.000 2.651 23 N HA 0.055 4.795 4.740 0.000 0.000 0.277 23 N C -2.209 173.495 175.510 0.324 0.000 1.787 23 N CA -0.651 52.550 53.050 0.251 0.000 0.818 23 N CB 1.357 40.008 38.487 0.273 0.000 1.316 23 N HN 0.084 nan 8.380 nan 0.000 0.503 24 P HA -0.192 nan 4.420 nan 0.000 0.222 24 P C 0.718 178.115 177.300 0.162 0.000 1.147 24 P CA 1.389 64.609 63.100 0.200 0.000 0.790 24 P CB 0.445 32.215 31.700 0.117 0.000 0.780 25 E N -0.410 119.893 120.200 0.171 0.000 2.478 25 E HA -0.133 4.217 4.350 0.000 0.000 0.194 25 E C 0.836 177.400 176.600 -0.059 0.000 1.045 25 E CA 0.805 57.248 56.400 0.072 0.000 0.868 25 E CB -0.794 28.943 29.700 0.062 0.000 0.885 25 E HN 0.365 nan 8.360 nan 0.000 0.505 26 H N -0.758 118.211 119.070 -0.169 0.000 2.681 26 H HA 0.367 4.924 4.556 0.000 0.000 0.268 26 H C -0.465 174.377 175.328 -0.812 0.000 0.967 26 H CA 0.256 55.979 56.048 -0.540 0.000 1.233 26 H CB 0.371 29.674 29.762 -0.765 0.000 1.445 26 H HN -0.002 nan 8.280 nan 0.000 0.494 27 F N 0.106 120.157 119.950 0.167 0.000 2.569 27 F HA 0.463 4.990 4.527 0.000 0.000 0.312 27 F C -0.066 175.793 175.800 0.100 0.000 1.109 27 F CA -1.113 56.953 58.000 0.110 0.000 0.919 27 F CB 2.056 41.114 39.000 0.097 0.000 1.211 27 F HN -0.237 nan 8.300 nan 0.000 0.446 28 R N 2.372 123.016 120.500 0.240 0.000 2.480 28 R HA 0.716 5.056 4.340 0.000 0.000 0.306 28 R C -1.864 174.522 176.300 0.144 0.000 0.958 28 R CA -0.623 55.580 56.100 0.171 0.000 0.861 28 R CB 1.760 32.121 30.300 0.102 0.000 1.171 28 R HN 0.588 nan 8.270 nan 0.000 0.445 29 V N 5.698 125.694 119.914 0.138 0.000 2.470 29 V HA 0.061 4.181 4.120 0.000 0.000 0.276 29 V C 1.039 177.174 176.094 0.068 0.000 1.040 29 V CA -0.147 62.198 62.300 0.074 0.000 1.008 29 V CB 1.274 33.115 31.823 0.030 0.000 0.990 29 V HN 0.730 nan 8.190 nan 0.000 0.477 30 V N 3.748 123.696 119.914 0.057 0.000 2.672 30 V HA 0.401 4.521 4.120 0.000 0.000 0.242 30 V C 0.848 176.990 176.094 0.080 0.000 1.059 30 V CA 1.311 63.644 62.300 0.055 0.000 1.081 30 V CB 0.394 32.260 31.823 0.072 0.000 0.752 30 V HN 0.922 nan 8.190 nan 0.000 0.472 31 A N -0.053 122.819 122.820 0.087 0.000 2.520 31 A HA 0.794 5.114 4.320 0.000 0.000 0.298 31 A C -1.445 176.168 177.584 0.049 0.000 1.051 31 A CA -0.381 51.724 52.037 0.113 0.000 0.690 31 A CB 1.512 20.610 19.000 0.163 0.000 1.281 31 A HN 0.194 nan 8.150 nan 0.000 0.402 32 L N 1.741 122.992 121.223 0.047 0.000 2.365 32 L HA 0.732 5.072 4.340 0.000 0.000 0.273 32 L C -0.972 175.908 176.870 0.016 0.000 1.000 32 L CA -1.028 53.817 54.840 0.008 0.000 0.819 32 L CB 2.090 44.149 42.059 0.000 0.000 1.284 32 L HN 0.456 nan 8.230 nan 0.000 0.418 33 V N 1.808 121.721 119.914 -0.002 0.000 2.656 33 V HA 0.923 5.044 4.120 0.000 0.000 0.307 33 V C -0.114 175.976 176.094 -0.006 0.000 1.051 33 V CA -0.305 61.994 62.300 -0.002 0.000 0.893 33 V CB 1.635 33.453 31.823 -0.009 0.000 0.999 33 V HN 0.960 nan 8.190 nan 0.000 0.426 34 A N 2.917 125.736 122.820 -0.002 0.000 2.535 34 A HA 0.958 5.278 4.320 0.000 0.000 0.296 34 A C 0.647 178.231 177.584 0.000 0.000 1.248 34 A CA 0.171 52.207 52.037 -0.002 0.000 0.686 34 A CB 1.050 20.050 19.000 0.001 0.000 1.315 34 A HN 0.929 nan 8.150 nan 0.000 0.460 35 G N -0.859 107.942 108.800 0.001 0.000 2.687 35 G HA2 0.335 4.295 3.960 0.000 0.000 0.222 35 G HA3 0.335 4.295 3.960 0.000 0.000 0.222 35 G C 0.662 175.564 174.900 0.004 0.000 1.445 35 G CA 0.670 45.771 45.100 0.002 0.000 0.836 35 G HN 0.583 nan 8.290 nan 0.000 0.598 36 K N -0.147 120.256 120.400 0.005 0.000 2.554 36 K HA 0.154 4.475 4.320 0.000 0.000 0.211 36 K C 0.235 176.840 176.600 0.008 0.000 1.226 36 K CA -0.366 55.925 56.287 0.007 0.000 1.025 36 K CB 0.712 33.216 32.500 0.006 0.000 1.021 36 K HN 0.094 nan 8.250 nan 0.000 0.600 37 N N 2.649 121.354 118.700 0.008 0.000 2.892 37 N HA -0.007 4.733 4.740 0.000 0.000 0.300 37 N C 0.837 176.355 175.510 0.013 0.000 1.211 37 N CA 0.179 53.235 53.050 0.010 0.000 1.158 37 N CB 0.301 38.794 38.487 0.009 0.000 1.455 37 N HN -0.100 nan 8.380 nan 0.000 0.524 38 V N 1.867 121.789 119.914 0.013 0.000 2.332 38 V HA -0.251 3.869 4.120 0.000 0.000 0.248 38 V C 2.170 178.275 176.094 0.019 0.000 1.055 38 V CA 1.941 64.251 62.300 0.016 0.000 1.038 38 V CB -0.796 31.036 31.823 0.015 0.000 0.651 38 V HN 0.542 nan 8.190 nan 0.000 0.450 39 T N -0.752 113.812 114.554 0.017 0.000 2.635 39 T HA -0.157 4.193 4.350 0.000 0.000 0.267 39 T C 1.394 176.109 174.700 0.024 0.000 1.040 39 T CA 1.116 63.227 62.100 0.019 0.000 1.156 39 T CB -0.178 68.700 68.868 0.016 0.000 0.863 39 T HN 0.211 nan 8.240 nan 0.000 0.430 43 E N 1.131 121.363 120.200 0.053 0.000 2.077 43 E HA -0.203 4.147 4.350 0.000 0.000 0.193 43 E C 2.022 178.689 176.600 0.112 0.000 0.989 43 E CA 1.766 58.203 56.400 0.062 0.000 0.800 43 E CB -0.147 29.587 29.700 0.057 0.000 0.746 43 E HN 0.729 nan 8.360 nan 0.000 0.452 44 Q N -0.247 119.640 119.800 0.146 0.000 2.119 44 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 44 Q C 2.453 178.620 176.000 0.279 0.000 0.972 44 Q CA 1.374 57.336 55.803 0.264 0.000 0.847 44 Q CB -0.206 28.614 28.738 0.138 0.000 0.903 44 Q HN 0.280 nan 8.270 nan 0.000 0.433 45 C N 0.510 119.900 119.300 0.149 0.000 2.440 45 C HA -0.056 4.404 4.460 0.000 0.000 0.278 45 C C 2.540 177.587 174.990 0.095 0.000 1.295 45 C CA 0.417 59.506 59.018 0.118 0.000 1.738 45 C CB -0.861 26.924 27.740 0.073 0.000 1.987 45 C HN 0.467 nan 8.230 nan 0.000 0.492 46 L N 0.511 121.774 121.223 0.066 0.000 2.093 46 L HA -0.135 4.206 4.340 0.000 0.000 0.208 46 L C 2.645 179.505 176.870 -0.016 0.000 1.085 46 L CA 1.649 56.503 54.840 0.022 0.000 0.755 46 L CB -0.738 41.328 42.059 0.011 0.000 0.904 46 L HN 0.468 nan 8.230 nan 0.000 0.435 47 E N 0.232 120.415 120.200 -0.029 0.000 2.076 47 E HA -0.149 4.202 4.350 0.000 0.000 0.190 47 E C 1.725 178.080 176.600 -0.408 0.000 0.979 47 E CA 1.115 57.364 56.400 -0.253 0.000 0.807 47 E CB 0.109 29.580 29.700 -0.381 0.000 0.761 47 E HN 0.429 nan 8.360 nan 0.000 0.454 48 F N 0.361 120.319 119.950 0.012 0.000 2.695 48 F HA 0.282 4.809 4.527 0.000 0.000 0.303 48 F C 0.439 176.245 175.800 0.010 0.000 1.091 48 F CA -0.015 57.995 58.000 0.017 0.000 1.300 48 F CB 0.581 39.596 39.000 0.023 0.000 1.071 48 F HN -0.253 nan 8.300 nan 0.000 0.578 49 S N 0.933 116.713 115.700 0.133 0.000 3.484 49 S HA -0.149 4.322 4.470 0.000 0.000 0.384 49 S C -2.457 172.183 174.600 0.067 0.000 0.932 49 S CA -0.421 57.821 58.200 0.070 0.000 1.293 49 S CB -1.807 61.410 63.200 0.030 0.000 0.919 49 S HN 0.093 nan 8.310 nan 0.000 0.540 50 P HA 0.270 nan 4.420 nan 0.000 0.272 50 P C 0.950 178.230 177.300 -0.033 0.000 1.230 50 P CA -0.672 62.454 63.100 0.043 0.000 0.788 50 P CB 0.629 32.367 31.700 0.063 0.000 0.949 51 R N 0.967 121.400 120.500 -0.112 0.000 2.093 51 R HA 0.002 4.342 4.340 0.000 0.000 0.224 51 R C -0.134 175.899 176.300 -0.445 0.000 1.101 51 R CA 1.238 57.138 56.100 -0.334 0.000 0.979 51 R CB -0.020 29.987 30.300 -0.489 0.000 0.877 51 R HN 0.493 nan 8.270 nan 0.000 0.441 52 Y N -1.319 118.992 120.300 0.019 0.000 2.576 52 Y HA 0.677 5.228 4.550 0.001 0.000 0.346 52 Y C -0.538 175.369 175.900 0.013 0.000 1.018 52 Y CA -1.260 56.848 58.100 0.013 0.000 1.050 52 Y CB 2.364 40.828 38.460 0.007 0.000 1.280 52 Y HN 0.007 nan 8.280 nan 0.000 0.474 53 A N 1.546 124.485 122.820 0.199 0.000 2.455 53 A HA 0.799 5.119 4.320 0.000 0.000 0.300 53 A C -1.760 175.871 177.584 0.079 0.000 1.040 53 A CA -0.608 51.493 52.037 0.106 0.000 0.697 53 A CB 1.717 20.764 19.000 0.078 0.000 1.265 53 A HN 0.741 nan 8.150 nan 0.000 0.407 57 D N 0.748 121.149 120.400 0.001 0.000 2.317 57 D HA 0.182 4.822 4.640 0.000 0.000 0.252 57 D C 1.149 177.450 176.300 0.003 0.000 1.174 57 D CA 0.006 54.008 54.000 0.002 0.000 0.866 57 D CB 1.409 42.211 40.800 0.004 0.000 1.127 57 D HN 0.068 nan 8.370 nan 0.000 0.467 58 E N 3.691 123.892 120.200 0.002 0.000 2.070 58 E HA -0.237 4.113 4.350 0.000 0.000 0.197 58 E C 1.693 178.296 176.600 0.004 0.000 1.004 58 E CA 1.971 58.372 56.400 0.002 0.000 0.805 58 E CB -0.268 29.433 29.700 0.001 0.000 0.744 58 E HN 0.554 nan 8.360 nan 0.000 0.451 59 A N -0.068 122.755 122.820 0.004 0.000 1.858 59 A HA -0.183 4.137 4.320 0.000 0.000 0.216 59 A C 2.471 180.059 177.584 0.007 0.000 1.190 59 A CA 2.091 54.131 52.037 0.005 0.000 0.617 59 A CB -0.967 18.036 19.000 0.005 0.000 0.827 59 A HN 0.321 nan 8.150 nan 0.000 0.443 60 S N 0.124 115.828 115.700 0.007 0.000 2.374 60 S HA -0.160 4.311 4.470 0.000 0.000 0.227 60 S C 2.279 176.886 174.600 0.011 0.000 1.037 60 S CA 1.442 59.648 58.200 0.009 0.000 1.024 60 S CB -0.591 62.614 63.200 0.009 0.000 0.861 60 S HN 0.836 nan 8.310 nan 0.000 0.456 61 A N 1.750 124.577 122.820 0.011 0.000 1.902 61 A HA -0.170 4.150 4.320 0.000 0.000 0.217 61 A C 2.017 179.610 177.584 0.015 0.000 1.181 61 A CA 2.102 54.147 52.037 0.014 0.000 0.623 61 A CB -0.589 18.418 19.000 0.011 0.000 0.818 61 A HN 0.385 nan 8.150 nan 0.000 0.443 62 K N -0.212 120.195 120.400 0.012 0.000 2.009 62 K HA -0.153 4.167 4.320 0.000 0.000 0.210 62 K C 1.761 178.369 176.600 0.013 0.000 1.049 62 K CA 1.794 58.088 56.287 0.011 0.000 0.929 62 K CB -0.744 31.762 32.500 0.009 0.000 0.714 62 K HN 0.313 nan 8.250 nan 0.000 0.440 63 L N 0.550 121.780 121.223 0.012 0.000 2.042 63 L HA -0.077 4.263 4.340 0.000 0.000 0.210 63 L C 2.139 179.018 176.870 0.015 0.000 1.076 63 L CA 1.651 56.499 54.840 0.012 0.000 0.749 63 L CB -0.929 41.136 42.059 0.011 0.000 0.893 63 L HN 0.389 nan 8.230 nan 0.000 0.432 64 L N -0.011 121.222 121.223 0.017 0.000 2.046 64 L HA -0.229 4.111 4.340 0.000 0.000 0.208 64 L C 2.610 179.493 176.870 0.023 0.000 1.077 64 L CA 2.231 57.083 54.840 0.021 0.000 0.747 64 L CB -0.851 41.222 42.059 0.024 0.000 0.896 64 L HN 0.424 nan 8.230 nan 0.000 0.432 65 K N -0.719 119.695 120.400 0.023 0.000 2.103 65 K HA -0.136 4.185 4.320 0.000 0.000 0.207 65 K C 0.888 177.500 176.600 0.020 0.000 1.048 65 K CA 1.427 57.729 56.287 0.024 0.000 0.930 65 K CB -0.392 32.122 32.500 0.023 0.000 0.716 65 K HN 0.653 nan 8.250 nan 0.000 0.444 69 Q N 2.044 121.852 119.800 0.013 0.000 2.046 69 Q HA -0.183 4.158 4.340 0.000 0.000 0.200 69 Q C 1.992 177.996 176.000 0.008 0.000 0.975 69 Q CA 2.622 58.431 55.803 0.010 0.000 0.836 69 Q CB -0.159 28.586 28.738 0.011 0.000 0.896 69 Q HN 0.632 nan 8.270 nan 0.000 0.428 70 Q N -0.708 119.097 119.800 0.008 0.000 2.291 70 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 70 Q C 0.865 176.868 176.000 0.005 0.000 0.976 70 Q CA 1.316 57.123 55.803 0.006 0.000 0.875 70 Q CB -0.131 28.611 28.738 0.006 0.000 0.927 70 Q HN 0.440 nan 8.270 nan 0.000 0.450 71 Q N 0.421 120.225 119.800 0.006 0.000 2.201 71 Q HA 0.216 4.557 4.340 0.000 0.000 0.236 71 Q C -0.233 175.769 176.000 0.003 0.000 0.857 71 Q CA 0.027 55.833 55.803 0.004 0.000 1.025 71 Q CB 0.999 29.740 28.738 0.006 0.000 1.124 71 Q HN 0.584 nan 8.270 nan 0.000 0.473 72 G N 1.808 110.609 108.800 0.002 0.000 2.372 72 G HA2 -0.269 3.692 3.960 0.000 0.000 0.290 72 G HA3 -0.269 3.692 3.960 0.000 0.000 0.290 72 G C -0.186 174.714 174.900 0.000 0.000 0.965 72 G CA 0.815 45.915 45.100 0.000 0.000 1.263 72 G HN 0.286 nan 8.290 nan 0.000 0.498 73 S N -0.724 114.978 115.700 0.003 0.000 2.472 73 S HA 0.588 5.058 4.470 0.000 0.000 0.303 73 S C 1.445 176.046 174.600 0.001 0.000 1.099 73 S CA -0.825 57.378 58.200 0.004 0.000 1.077 73 S CB 0.898 64.106 63.200 0.012 0.000 1.031 73 S HN 0.451 nan 8.310 nan 0.000 0.487 74 R N 1.382 121.878 120.500 -0.007 0.000 2.310 74 R HA 0.051 4.391 4.340 0.000 0.000 0.202 74 R C 0.688 176.972 176.300 -0.028 0.000 0.933 74 R CA 0.348 56.437 56.100 -0.018 0.000 1.054 74 R CB -0.289 29.995 30.300 -0.028 0.000 0.985 74 R HN 0.749 nan 8.270 nan 0.000 0.489 75 T N -0.332 114.212 114.554 -0.015 0.000 2.870 75 T HA 0.027 4.378 4.350 0.000 0.000 0.300 75 T C 0.034 174.745 174.700 0.018 0.000 0.989 75 T CA -0.523 61.567 62.100 -0.016 0.000 1.139 75 T CB 1.403 70.280 68.868 0.015 0.000 0.920 75 T HN 0.131 nan 8.240 nan 0.000 0.537 76 E N 3.152 123.373 120.200 0.036 0.000 2.229 76 E HA 0.396 4.747 4.350 0.000 0.000 0.283 76 E C -0.822 175.875 176.600 0.162 0.000 1.030 76 E CA -0.879 55.590 56.400 0.116 0.000 0.836 76 E CB 0.866 30.682 29.700 0.193 0.000 1.068 76 E HN 0.598 nan 8.360 nan 0.000 0.401 77 V N 6.448 126.423 119.914 0.102 0.000 2.465 77 V HA 0.328 4.449 4.120 0.000 0.000 0.279 77 V C 0.292 176.423 176.094 0.062 0.000 1.045 77 V CA -0.381 61.967 62.300 0.080 0.000 0.938 77 V CB 0.781 32.634 31.823 0.051 0.000 0.986 77 V HN 0.631 nan 8.190 nan 0.000 0.467 78 L N 3.667 124.915 121.223 0.043 0.000 2.230 78 L HA 0.900 5.240 4.340 0.000 0.000 0.255 78 L C -0.037 176.832 176.870 -0.000 0.000 1.039 78 L CA -0.549 54.294 54.840 0.006 0.000 0.846 78 L CB 2.447 44.483 42.059 -0.038 0.000 1.419 78 L HN 0.768 nan 8.230 nan 0.000 0.435 79 S N -1.073 114.620 115.700 -0.012 0.000 2.607 79 S HA 0.919 5.389 4.470 0.000 0.000 0.273 79 S C -0.466 174.124 174.600 -0.017 0.000 1.148 79 S CA -0.222 57.972 58.200 -0.010 0.000 0.833 79 S CB 1.875 65.073 63.200 -0.003 0.000 1.130 79 S HN 1.468 nan 8.310 nan 0.000 0.470 80 G N 0.744 109.536 108.800 -0.014 0.000 2.699 80 G HA2 -0.105 3.856 3.960 0.000 0.000 0.686 80 G HA3 -0.105 3.856 3.960 0.000 0.000 0.686 80 G C 0.172 175.060 174.900 -0.020 0.000 1.301 80 G CA 0.199 45.290 45.100 -0.016 0.000 0.816 80 G HN 1.080 nan 8.290 nan 0.000 0.595 81 Q N -0.417 119.373 119.800 -0.018 0.000 2.084 81 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 81 Q C 2.495 178.479 176.000 -0.027 0.000 0.978 81 Q CA 2.109 57.901 55.803 -0.019 0.000 0.844 81 Q CB -0.165 28.565 28.738 -0.013 0.000 0.898 81 Q HN 0.632 nan 8.270 nan 0.000 0.426 82 Q N 0.101 119.883 119.800 -0.030 0.000 2.077 82 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 82 Q C 2.056 178.025 176.000 -0.052 0.000 0.989 82 Q CA 1.691 57.472 55.803 -0.038 0.000 0.853 82 Q CB -0.548 28.169 28.738 -0.035 0.000 0.907 82 Q HN 0.525 nan 8.270 nan 0.000 0.418 83 A N 1.051 123.837 122.820 -0.056 0.000 1.902 83 A HA -0.052 4.269 4.320 0.000 0.000 0.217 83 A C 2.366 179.904 177.584 -0.077 0.000 1.181 83 A CA 1.873 53.862 52.037 -0.080 0.000 0.623 83 A CB -0.665 18.291 19.000 -0.073 0.000 0.818 83 A HN 0.374 nan 8.150 nan 0.000 0.443 84 A N -0.942 121.847 122.820 -0.051 0.000 1.902 84 A HA -0.188 4.132 4.320 0.000 0.000 0.217 84 A C 2.294 179.850 177.584 -0.047 0.000 1.181 84 A CA 1.737 53.749 52.037 -0.042 0.000 0.623 84 A CB -1.270 17.713 19.000 -0.027 0.000 0.818 84 A HN 0.601 nan 8.150 nan 0.000 0.443 85 C N -0.215 119.056 119.300 -0.048 0.000 2.440 85 C HA -0.013 4.447 4.460 0.000 0.000 0.278 85 C C 1.179 176.133 174.990 -0.061 0.000 1.295 85 C CA -0.306 58.681 59.018 -0.051 0.000 1.738 85 C CB -1.171 26.541 27.740 -0.047 0.000 1.987 85 C HN 0.524 nan 8.230 nan 0.000 0.492 89 A N 0.076 122.872 122.820 -0.040 0.000 2.470 89 A HA 0.621 4.941 4.320 0.000 0.000 0.251 89 A C 0.518 178.089 177.584 -0.021 0.000 1.245 89 A CA -0.169 51.846 52.037 -0.036 0.000 0.932 89 A CB -0.276 18.697 19.000 -0.046 0.000 1.037 89 A HN 0.402 nan 8.150 nan 0.000 0.522 90 L N 0.826 122.044 121.223 -0.009 0.000 2.578 90 L HA -0.072 4.268 4.340 0.000 0.000 0.279 90 L C 1.761 178.644 176.870 0.021 0.000 1.227 90 L CA 0.125 54.975 54.840 0.017 0.000 0.900 90 L CB 0.458 42.552 42.059 0.058 0.000 1.144 90 L HN 0.629 nan 8.230 nan 0.000 0.496 91 E N 1.820 122.034 120.200 0.023 0.000 2.085 91 E HA -0.270 4.080 4.350 0.000 0.000 0.194 91 E C 1.279 177.895 176.600 0.026 0.000 0.994 91 E CA 2.092 58.503 56.400 0.019 0.000 0.801 91 E CB 0.192 29.903 29.700 0.018 0.000 0.743 91 E HN 0.909 nan 8.360 nan 0.000 0.453 92 D N -0.467 119.956 120.400 0.037 0.000 2.312 92 D HA -0.059 4.582 4.640 0.000 0.000 0.211 92 D C 0.513 176.837 176.300 0.039 0.000 0.964 92 D CA 0.106 54.127 54.000 0.036 0.000 0.877 92 D CB -0.010 40.814 40.800 0.041 0.000 0.924 92 D HN -0.025 nan 8.370 nan 0.000 0.515 93 V N 1.641 121.580 119.914 0.043 0.000 2.655 93 V HA -0.011 4.109 4.120 0.000 0.000 0.300 93 V C 0.808 176.925 176.094 0.038 0.000 1.044 93 V CA 0.253 62.579 62.300 0.044 0.000 1.095 93 V CB 1.381 33.228 31.823 0.039 0.000 0.952 93 V HN 0.112 nan 8.190 nan 0.000 0.485 94 D N 2.139 122.569 120.400 0.049 0.000 2.414 94 D HA 0.088 4.728 4.640 0.000 0.000 0.237 94 D C 0.581 176.913 176.300 0.053 0.000 0.975 94 D CA 0.771 54.803 54.000 0.054 0.000 0.917 94 D CB 0.486 41.328 40.800 0.071 0.000 1.061 94 D HN 0.623 nan 8.370 nan 0.000 0.480 95 Q N 0.463 120.299 119.800 0.060 0.000 2.345 95 Q HA 0.568 4.908 4.340 0.000 0.000 0.268 95 Q C -0.868 175.139 176.000 0.011 0.000 1.054 95 Q CA -0.557 55.270 55.803 0.040 0.000 0.835 95 Q CB 3.575 32.351 28.738 0.064 0.000 1.339 95 Q HN -0.075 nan 8.270 nan 0.000 0.447 99 A N 1.622 124.426 122.820 -0.025 0.000 2.535 99 A HA 0.571 4.892 4.320 0.000 0.000 0.273 99 A C 0.367 177.943 177.584 -0.013 0.000 1.267 99 A CA 0.067 52.090 52.037 -0.023 0.000 0.940 99 A CB -0.204 18.774 19.000 -0.037 0.000 1.101 99 A HN 0.675 nan 8.150 nan 0.000 0.521 100 I N 0.736 121.303 120.570 -0.006 0.000 2.416 100 I HA 0.170 4.340 4.170 0.000 0.000 0.288 100 I C 0.287 176.409 176.117 0.007 0.000 1.051 100 I CA -0.165 61.135 61.300 -0.000 0.000 1.375 100 I CB 1.540 39.541 38.000 0.002 0.000 1.407 100 I HN 0.042 nan 8.210 nan 0.000 0.516 101 V N 6.968 126.886 119.914 0.007 0.000 2.904 101 V HA 0.799 4.919 4.120 0.000 0.000 0.305 101 V C 0.701 176.802 176.094 0.011 0.000 1.067 101 V CA 0.787 63.094 62.300 0.011 0.000 1.044 101 V CB 1.164 32.993 31.823 0.011 0.000 1.050 101 V HN 1.054 nan 8.190 nan 0.000 0.475 102 G N 3.580 112.386 108.800 0.011 0.000 2.698 102 G HA2 0.003 3.963 3.960 0.000 0.000 0.233 102 G HA3 0.003 3.963 3.960 0.000 0.000 0.233 102 G C 0.886 175.787 174.900 0.002 0.000 1.352 102 G CA 0.174 45.278 45.100 0.007 0.000 0.879 102 G HN 2.031 nan 8.290 nan 0.000 0.567 103 A N -0.241 122.578 122.820 -0.001 0.000 1.940 103 A HA 0.414 4.734 4.320 0.000 0.000 0.219 103 A C 2.202 179.790 177.584 0.007 0.000 1.176 103 A CA 2.696 54.731 52.037 -0.004 0.000 0.631 103 A CB -0.974 18.023 19.000 -0.005 0.000 0.814 103 A HN 2.615 nan 8.150 nan 0.000 0.446 104 A N -2.608 120.217 122.820 0.009 0.000 2.386 104 A HA 0.451 4.772 4.320 0.000 0.000 0.246 104 A C 1.817 179.412 177.584 0.019 0.000 1.089 104 A CA 0.557 52.601 52.037 0.011 0.000 0.790 104 A CB -0.541 18.463 19.000 0.007 0.000 1.042 104 A HN 2.064 nan 8.150 nan 0.000 0.497 105 G N -0.910 107.903 108.800 0.021 0.000 2.267 105 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 105 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 105 G C 0.819 175.760 174.900 0.069 0.000 0.998 105 G CA 0.823 45.941 45.100 0.030 0.000 0.620 105 G HN 0.917 nan 8.290 nan 0.000 0.529 106 L N 0.546 121.820 121.223 0.085 0.000 2.005 106 L HA 0.277 4.618 4.340 0.000 0.000 0.207 106 L C 2.979 179.967 176.870 0.197 0.000 1.072 106 L CA 2.250 57.199 54.840 0.181 0.000 0.744 106 L CB -0.720 41.402 42.059 0.104 0.000 0.895 106 L HN 0.424 nan 8.230 nan 0.000 0.433 107 L N -0.889 120.387 121.223 0.089 0.000 2.093 107 L HA -0.134 4.206 4.340 0.000 0.000 0.208 107 L C -0.257 176.606 176.870 -0.012 0.000 1.085 107 L CA 1.035 55.896 54.840 0.034 0.000 0.755 107 L CB -1.524 40.543 42.059 0.014 0.000 0.904 107 L HN 0.239 nan 8.230 nan 0.000 0.435 108 P HA -0.141 nan 4.420 nan 0.000 0.219 108 P C 1.708 178.977 177.300 -0.051 0.000 1.150 108 P CA 1.355 64.438 63.100 -0.029 0.000 0.814 108 P CB 0.036 31.726 31.700 -0.016 0.000 0.787 109 T N -1.195 113.338 114.554 -0.034 0.000 2.896 109 T HA -0.073 4.277 4.350 0.000 0.000 0.263 109 T C 1.628 176.179 174.700 -0.250 0.000 1.050 109 T CA 0.597 62.651 62.100 -0.078 0.000 1.140 109 T CB -0.707 68.184 68.868 0.037 0.000 0.877 109 T HN -0.145 nan 8.240 nan 0.000 0.457 110 L N 1.461 122.478 121.223 -0.344 0.000 2.141 110 L HA 0.257 4.597 4.340 0.000 0.000 0.209 110 L C 2.608 179.301 176.870 -0.294 0.000 1.094 110 L CA 1.901 56.413 54.840 -0.547 0.000 0.763 110 L CB -1.223 40.571 42.059 -0.443 0.000 0.908 110 L HN 0.294 nan 8.230 nan 0.000 0.437 111 A N -0.373 122.340 122.820 -0.177 0.000 1.883 111 A HA -0.146 4.175 4.320 0.000 0.000 0.217 111 A C 2.481 179.992 177.584 -0.122 0.000 1.186 111 A CA 1.972 53.935 52.037 -0.123 0.000 0.624 111 A CB -1.203 17.746 19.000 -0.085 0.000 0.822 111 A HN 0.555 nan 8.150 nan 0.000 0.444 112 A N -0.087 122.659 122.820 -0.124 0.000 1.883 112 A HA -0.115 4.205 4.320 0.000 0.000 0.217 112 A C 2.148 179.658 177.584 -0.124 0.000 1.186 112 A CA 1.598 53.573 52.037 -0.104 0.000 0.624 112 A CB -0.662 18.283 19.000 -0.093 0.000 0.822 112 A HN 0.508 nan 8.150 nan 0.000 0.444 113 I N -0.522 119.936 120.570 -0.188 0.000 2.127 113 I HA -0.289 3.882 4.170 0.000 0.000 0.241 113 I C 2.552 178.578 176.117 -0.152 0.000 1.075 113 I CA 1.391 62.573 61.300 -0.197 0.000 1.334 113 I CB -0.349 37.455 38.000 -0.326 0.000 1.040 113 I HN 0.288 nan 8.210 nan 0.000 0.405 114 R N 0.966 121.370 120.500 -0.160 0.000 2.241 114 R HA -0.056 4.285 4.340 0.000 0.000 0.224 114 R C 1.830 178.081 176.300 -0.081 0.000 1.101 114 R CA 1.274 57.305 56.100 -0.115 0.000 0.995 114 R CB -0.522 29.711 30.300 -0.111 0.000 0.870 114 R HN 0.361 nan 8.270 nan 0.000 0.463 115 A N 0.396 123.169 122.820 -0.077 0.000 2.307 115 A HA 0.314 4.635 4.320 0.000 0.000 0.218 115 A C 1.332 178.891 177.584 -0.042 0.000 1.228 115 A CA 0.504 52.509 52.037 -0.053 0.000 0.857 115 A CB -0.025 18.947 19.000 -0.048 0.000 0.897 115 A HN 0.382 nan 8.150 nan 0.000 0.495 116 G N -0.246 108.524 108.800 -0.051 0.000 2.203 116 G HA2 -0.296 3.664 3.960 0.000 0.000 0.263 116 G HA3 -0.296 3.664 3.960 0.000 0.000 0.263 116 G C 0.299 175.186 174.900 -0.021 0.000 1.012 116 G CA 0.895 45.974 45.100 -0.035 0.000 0.749 116 G HN 0.526 nan 8.290 nan 0.000 0.512 117 K N 0.118 120.500 120.400 -0.031 0.000 2.120 117 K HA 0.577 4.897 4.320 0.000 0.000 0.245 117 K C 0.871 177.463 176.600 -0.014 0.000 1.024 117 K CA 0.120 56.397 56.287 -0.016 0.000 0.906 117 K CB 0.343 32.828 32.500 -0.024 0.000 1.051 117 K HN 0.049 nan 8.250 nan 0.000 0.491 118 T N 1.879 116.435 114.554 0.004 0.000 2.729 118 T HA 0.365 4.715 4.350 0.000 0.000 0.296 118 T C -0.203 174.477 174.700 -0.032 0.000 0.928 118 T CA -0.372 61.730 62.100 0.002 0.000 1.045 118 T CB -0.123 68.776 68.868 0.052 0.000 0.902 118 T HN 0.177 nan 8.240 nan 0.000 0.500 119 I N 4.773 125.303 120.570 -0.067 0.000 2.321 119 I HA 0.219 4.389 4.170 0.000 0.000 0.291 119 I C -0.199 175.855 176.117 -0.105 0.000 0.998 119 I CA -0.539 60.713 61.300 -0.080 0.000 1.227 119 I CB 1.097 39.045 38.000 -0.087 0.000 1.368 119 I HN 0.293 nan 8.210 nan 0.000 0.466 120 L N 7.284 128.453 121.223 -0.091 0.000 2.328 120 L HA 0.249 4.589 4.340 0.000 0.000 0.280 120 L C -0.202 176.617 176.870 -0.086 0.000 1.111 120 L CA -0.437 54.339 54.840 -0.108 0.000 0.909 120 L CB -0.082 41.919 42.059 -0.096 0.000 1.277 120 L HN 0.466 nan 8.230 nan 0.000 0.433 121 L N 3.874 125.042 121.223 -0.092 0.000 2.485 121 L HA 0.366 4.707 4.340 0.000 0.000 0.279 121 L C 0.606 177.459 176.870 -0.029 0.000 1.124 121 L CA 0.324 55.132 54.840 -0.053 0.000 0.888 121 L CB 0.602 42.626 42.059 -0.058 0.000 1.217 121 L HN 0.643 nan 8.230 nan 0.000 0.464 122 A N 4.763 127.573 122.820 -0.016 0.000 3.297 122 A HA 0.547 4.868 4.320 0.000 0.000 0.304 122 A C -0.364 177.224 177.584 0.008 0.000 0.963 122 A CA -0.485 51.549 52.037 -0.006 0.000 0.935 122 A CB -0.371 18.611 19.000 -0.029 0.000 1.093 122 A HN 0.704 nan 8.150 nan 0.000 0.480 123 N N -0.297 118.418 118.700 0.026 0.000 2.697 123 N HA 0.176 4.916 4.740 0.000 0.000 0.271 123 N C 0.203 175.735 175.510 0.037 0.000 1.149 123 N CA -0.426 52.642 53.050 0.029 0.000 0.939 123 N CB 1.006 39.512 38.487 0.031 0.000 1.534 123 N HN 0.119 nan 8.380 nan 0.000 0.556 124 K N 1.220 121.647 120.400 0.044 0.000 2.097 124 K HA -0.100 4.220 4.320 0.000 0.000 0.206 124 K C 0.619 177.227 176.600 0.014 0.000 1.049 124 K CA 1.297 57.617 56.287 0.054 0.000 0.933 124 K CB 0.154 32.696 32.500 0.071 0.000 0.717 124 K HN 0.529 nan 8.250 nan 0.000 0.442 125 E N 0.556 120.751 120.200 -0.008 0.000 2.130 125 E HA -0.171 4.180 4.350 0.000 0.000 0.196 125 E C 1.951 178.456 176.600 -0.158 0.000 0.998 125 E CA 1.328 57.694 56.400 -0.056 0.000 0.806 125 E CB -0.207 29.467 29.700 -0.044 0.000 0.738 125 E HN 0.110 nan 8.360 nan 0.000 0.459 126 S N -0.018 115.592 115.700 -0.149 0.000 2.369 126 S HA -0.192 4.278 4.470 0.000 0.000 0.225 126 S C 1.592 175.888 174.600 -0.508 0.000 1.043 126 S CA 1.349 59.339 58.200 -0.351 0.000 1.074 126 S CB -0.235 63.003 63.200 0.064 0.000 0.962 126 S HN 0.112 nan 8.310 nan 0.000 0.433 127 L N 0.369 121.463 121.223 -0.215 0.000 2.416 127 L HA 0.199 4.540 4.340 0.000 0.000 0.216 127 L C 2.042 178.892 176.870 -0.032 0.000 1.098 127 L CA 0.650 55.394 54.840 -0.160 0.000 0.840 127 L CB -0.618 41.421 42.059 -0.033 0.000 0.981 127 L HN 0.131 nan 8.230 nan 0.000 0.462 128 V N -0.546 119.361 119.914 -0.012 0.000 2.453 128 V HA -0.191 3.930 4.120 0.000 0.000 0.247 128 V C 2.410 178.506 176.094 0.002 0.000 1.048 128 V CA 2.169 64.509 62.300 0.066 0.000 1.049 128 V CB -0.581 31.277 31.823 0.058 0.000 0.672 128 V HN 0.667 nan 8.190 nan 0.000 0.457 129 T N -4.656 109.827 114.554 -0.119 0.000 3.034 129 T HA -0.017 4.334 4.350 0.000 0.000 0.248 129 T C 1.206 175.743 174.700 -0.270 0.000 1.040 129 T CA 0.739 62.747 62.100 -0.152 0.000 1.107 129 T CB -0.269 68.513 68.868 -0.145 0.000 0.932 129 T HN 0.396 nan 8.240 nan 0.000 0.474 130 C N 2.311 121.324 119.300 -0.478 0.000 2.638 130 C HA 0.661 5.121 4.460 0.000 0.000 0.282 130 C C 2.453 177.003 174.990 -0.733 0.000 1.473 130 C CA -1.001 57.628 59.018 -0.649 0.000 1.781 130 C CB -1.120 25.954 27.740 -1.109 0.000 2.780 130 C HN 0.721 nan 8.230 nan 0.000 0.531 131 G N 1.545 109.882 108.800 -0.771 0.000 2.586 131 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 131 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 131 G C 1.739 175.663 174.900 -1.627 0.000 1.216 131 G CA 1.117 45.365 45.100 -1.419 0.000 0.786 131 G HN 0.579 nan 8.290 nan 0.000 0.583 132 R N 0.011 119.490 120.500 -1.702 0.000 2.081 132 R HA 0.053 4.393 4.340 0.000 0.000 0.235 132 R C 2.699 178.726 176.300 -0.454 0.000 1.131 132 R CA 1.140 56.588 56.100 -1.086 0.000 0.960 132 R CB -0.341 29.626 30.300 -0.555 0.000 0.856 132 R HN 0.439 nan 8.270 nan 0.000 0.436 133 L N -0.145 120.882 121.223 -0.326 0.000 1.994 133 L HA -0.077 4.263 4.340 0.000 0.000 0.208 133 L C 1.425 178.347 176.870 0.086 0.000 1.071 133 L CA 0.929 55.722 54.840 -0.079 0.000 0.745 133 L CB -0.475 41.575 42.059 -0.015 0.000 0.892 133 L HN 0.085 nan 8.230 nan 0.000 0.431 137 A N 1.353 124.154 122.820 -0.033 0.000 1.898 137 A HA -0.054 4.266 4.320 0.000 0.000 0.216 137 A C 2.264 179.804 177.584 -0.073 0.000 1.181 137 A CA 2.524 54.520 52.037 -0.068 0.000 0.620 137 A CB -0.832 18.093 19.000 -0.125 0.000 0.819 137 A HN 0.295 nan 8.150 nan 0.000 0.442 138 V N -1.208 118.667 119.914 -0.064 0.000 2.407 138 V HA -0.248 3.872 4.120 0.000 0.000 0.248 138 V C 2.208 178.280 176.094 -0.036 0.000 1.055 138 V CA 2.562 64.829 62.300 -0.055 0.000 1.049 138 V CB -0.971 30.831 31.823 -0.036 0.000 0.662 138 V HN 0.576 nan 8.190 nan 0.000 0.455 139 K N -0.338 120.054 120.400 -0.014 0.000 2.057 139 K HA -0.228 4.092 4.320 0.000 0.000 0.207 139 K C 2.428 178.990 176.600 -0.064 0.000 1.049 139 K CA 1.984 58.255 56.287 -0.027 0.000 0.931 139 K CB -0.226 32.300 32.500 0.044 0.000 0.714 139 K HN 0.647 nan 8.250 nan 0.000 0.440 140 Q N -0.011 119.763 119.800 -0.044 0.000 2.016 140 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 140 Q C 2.087 178.055 176.000 -0.053 0.000 0.978 140 Q CA 2.050 57.825 55.803 -0.046 0.000 0.833 140 Q CB 0.032 28.747 28.738 -0.037 0.000 0.895 140 Q HN 0.456 nan 8.270 nan 0.000 0.427 141 S N -0.682 114.984 115.700 -0.056 0.000 2.527 141 S HA 0.035 4.505 4.470 0.000 0.000 0.222 141 S C 0.515 175.088 174.600 -0.045 0.000 0.985 141 S CA 0.429 58.598 58.200 -0.052 0.000 0.921 141 S CB 0.270 63.434 63.200 -0.061 0.000 0.772 141 S HN 0.220 nan 8.310 nan 0.000 0.529 142 K N 0.280 120.650 120.400 -0.050 0.000 3.230 142 K HA -0.085 4.236 4.320 0.000 0.000 0.285 142 K C 0.196 176.788 176.600 -0.014 0.000 1.196 142 K CA 0.772 57.036 56.287 -0.037 0.000 0.838 142 K CB -2.560 29.921 32.500 -0.031 0.000 1.262 142 K HN 0.739 nan 8.250 nan 0.000 0.492 143 A N 0.483 123.285 122.820 -0.029 0.000 2.445 143 A HA 0.323 4.643 4.320 0.000 0.000 0.242 143 A C 0.268 177.843 177.584 -0.014 0.000 1.075 143 A CA 0.045 52.066 52.037 -0.028 0.000 0.777 143 A CB 0.379 19.343 19.000 -0.061 0.000 1.013 143 A HN 0.153 nan 8.150 nan 0.000 0.493 144 Q N 1.228 121.024 119.800 -0.006 0.000 2.331 144 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 144 Q C -1.053 174.891 176.000 -0.093 0.000 0.957 144 Q CA 0.049 55.840 55.803 -0.018 0.000 0.923 144 Q CB 1.102 29.863 28.738 0.038 0.000 1.212 144 Q HN 0.673 nan 8.270 nan 0.000 0.443 145 L N 4.115 125.267 121.223 -0.118 0.000 2.312 145 L HA 0.378 4.718 4.340 0.000 0.000 0.281 145 L C -0.609 176.067 176.870 -0.323 0.000 1.070 145 L CA -0.742 53.996 54.840 -0.170 0.000 0.805 145 L CB 0.806 42.788 42.059 -0.128 0.000 1.174 145 L HN 0.308 nan 8.230 nan 0.000 0.434 146 L N 5.737 126.733 121.223 -0.379 0.000 2.415 146 L HA 0.457 4.797 4.340 0.000 0.000 0.268 146 L C -2.346 174.287 176.870 -0.394 0.000 0.984 146 L CA -1.919 52.546 54.840 -0.624 0.000 0.853 146 L CB 1.501 43.222 42.059 -0.563 0.000 1.215 146 L HN 0.261 nan 8.230 nan 0.000 0.419 147 P HA 0.135 nan 4.420 nan 0.000 0.276 147 P C 0.798 178.052 177.300 -0.076 0.000 1.243 147 P CA -0.117 62.905 63.100 -0.129 0.000 0.768 147 P CB 1.199 32.907 31.700 0.012 0.000 0.856 148 V N 1.157 121.048 119.914 -0.037 0.000 3.307 148 V HA 0.094 4.214 4.120 0.000 0.000 0.253 148 V C 0.663 176.748 176.094 -0.015 0.000 1.149 148 V CA 0.506 62.787 62.300 -0.031 0.000 1.112 148 V CB -0.622 31.170 31.823 -0.052 0.000 0.777 148 V HN 0.395 nan 8.190 nan 0.000 0.464 149 D N 1.269 121.686 120.400 0.028 0.000 2.533 149 D HA -0.071 4.569 4.640 0.000 0.000 0.236 149 D C 1.417 177.694 176.300 -0.040 0.000 1.137 149 D CA 1.173 55.178 54.000 0.008 0.000 0.867 149 D CB 1.801 42.652 40.800 0.084 0.000 1.170 149 D HN 0.344 nan 8.370 nan 0.000 0.474 150 S N 3.579 119.215 115.700 -0.106 0.000 2.393 150 S HA -0.309 4.161 4.470 0.000 0.000 0.235 150 S C 1.485 176.033 174.600 -0.087 0.000 1.061 150 S CA 2.193 60.291 58.200 -0.171 0.000 1.129 150 S CB -0.059 62.967 63.200 -0.291 0.000 1.011 150 S HN 0.603 nan 8.310 nan 0.000 0.436 151 E N -0.005 120.139 120.200 -0.093 0.000 2.031 151 E HA -0.096 4.254 4.350 0.000 0.000 0.193 151 E C 1.920 178.538 176.600 0.029 0.000 0.994 151 E CA 1.852 58.221 56.400 -0.051 0.000 0.800 151 E CB -0.454 29.163 29.700 -0.138 0.000 0.752 151 E HN 0.799 nan 8.360 nan 0.000 0.447 152 H N -0.724 118.451 119.070 0.175 0.000 2.421 152 H HA -0.053 4.503 4.556 0.000 0.000 0.298 152 H C 1.921 177.426 175.328 0.294 0.000 1.087 152 H CA 1.092 57.332 56.048 0.321 0.000 1.330 152 H CB -0.036 29.882 29.762 0.261 0.000 1.388 152 H HN 0.092 nan 8.280 nan 0.000 0.526 153 N N 0.582 119.420 118.700 0.230 0.000 2.142 153 N HA -0.128 4.612 4.740 0.000 0.000 0.186 153 N C 2.002 177.578 175.510 0.111 0.000 1.023 153 N CA 1.131 54.256 53.050 0.125 0.000 0.852 153 N CB -0.127 38.370 38.487 0.016 0.000 0.998 153 N HN 0.328 nan 8.380 nan 0.000 0.424 154 A N 0.456 123.336 122.820 0.100 0.000 1.902 154 A HA -0.080 4.240 4.320 0.000 0.000 0.217 154 A C 2.235 179.858 177.584 0.065 0.000 1.181 154 A CA 1.151 53.245 52.037 0.094 0.000 0.623 154 A CB -0.789 18.302 19.000 0.151 0.000 0.818 154 A HN 0.398 nan 8.150 nan 0.000 0.443 155 I N -1.992 118.607 120.570 0.048 0.000 2.179 155 I HA -0.234 3.937 4.170 0.000 0.000 0.242 155 I C 2.327 178.378 176.117 -0.111 0.000 1.088 155 I CA 1.601 62.821 61.300 -0.133 0.000 1.357 155 I CB -0.353 37.407 38.000 -0.400 0.000 1.051 155 I HN 0.448 nan 8.210 nan 0.000 0.409 156 F N 1.704 121.623 119.950 -0.052 0.000 2.069 156 F HA -0.314 4.213 4.527 0.000 0.000 0.298 156 F C 2.671 178.490 175.800 0.033 0.000 1.113 156 F CA 1.872 59.912 58.000 0.066 0.000 1.214 156 F CB -0.359 38.734 39.000 0.156 0.000 0.978 156 F HN 0.048 nan 8.300 nan 0.000 0.474 157 Q N -0.678 119.235 119.800 0.188 0.000 2.297 157 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 157 Q C 1.825 177.852 176.000 0.044 0.000 0.981 157 Q CA 1.495 57.351 55.803 0.088 0.000 0.876 157 Q CB -0.262 28.464 28.738 -0.020 0.000 0.921 157 Q HN 0.331 nan 8.270 nan 0.000 0.446 158 S N -0.093 115.617 115.700 0.016 0.000 2.577 158 S HA 0.114 4.584 4.470 0.000 0.000 0.219 158 S C 0.022 174.665 174.600 0.070 0.000 0.962 158 S CA -0.174 58.053 58.200 0.045 0.000 0.921 158 S CB 0.284 63.504 63.200 0.034 0.000 0.789 158 S HN 0.068 nan 8.310 nan 0.000 0.497 159 L N 3.173 124.376 121.223 -0.032 0.000 2.360 159 L HA 0.553 4.894 4.340 0.000 0.000 0.271 159 L C -2.166 174.725 176.870 0.035 0.000 1.057 159 L CA -2.332 52.488 54.840 -0.033 0.000 0.803 159 L CB 0.398 42.345 42.059 -0.187 0.000 1.207 159 L HN -0.051 nan 8.230 nan 0.000 0.445 160 P HA 0.038 nan 4.420 nan 0.000 0.274 160 P C -0.004 177.346 177.300 0.084 0.000 1.237 160 P CA -0.318 62.847 63.100 0.108 0.000 0.793 160 P CB 0.686 32.475 31.700 0.148 0.000 0.977 161 Q N 1.545 121.417 119.800 0.119 0.000 2.077 161 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 161 Q C -0.809 175.338 176.000 0.245 0.000 0.989 161 Q CA 2.494 58.424 55.803 0.212 0.000 0.853 161 Q CB -1.582 27.252 28.738 0.161 0.000 0.907 161 Q HN 0.373 nan 8.270 nan 0.000 0.418 162 P HA -0.159 nan 4.420 nan 0.000 0.217 162 P C 0.812 178.220 177.300 0.180 0.000 1.148 162 P CA 1.267 64.454 63.100 0.146 0.000 0.828 162 P CB -0.019 31.738 31.700 0.095 0.000 0.783 163 I N -1.213 119.440 120.570 0.138 0.000 2.333 163 I HA -0.192 3.979 4.170 0.000 0.000 0.246 163 I C 2.419 178.612 176.117 0.126 0.000 1.106 163 I CA 1.132 62.506 61.300 0.122 0.000 1.411 163 I CB -0.527 37.514 38.000 0.068 0.000 1.082 163 I HN -0.047 nan 8.210 nan 0.000 0.420 164 Q N 0.065 119.890 119.800 0.043 0.000 2.096 164 Q HA -0.257 4.084 4.340 0.000 0.000 0.204 164 Q C 1.913 178.046 176.000 0.221 0.000 0.982 164 Q CA 1.725 57.474 55.803 -0.090 0.000 0.850 164 Q CB -0.235 28.375 28.738 -0.213 0.000 0.901 164 Q HN 0.594 nan 8.270 nan 0.000 0.422 165 H N -0.770 118.494 119.070 0.325 0.000 2.547 165 H HA 0.107 4.663 4.556 0.000 0.000 0.272 165 H C 0.334 175.813 175.328 0.251 0.000 0.989 165 H CA 0.664 56.939 56.048 0.378 0.000 1.214 165 H CB 0.244 30.206 29.762 0.333 0.000 1.389 165 H HN 0.183 nan 8.280 nan 0.000 0.577 166 N N 0.212 119.100 118.700 0.314 0.000 2.517 166 N HA 0.074 4.814 4.740 0.000 0.000 0.285 166 N C -0.971 174.689 175.510 0.250 0.000 1.528 166 N CA -0.270 52.945 53.050 0.275 0.000 0.892 166 N CB 0.629 39.315 38.487 0.331 0.000 1.356 166 N HN 0.012 nan 8.380 nan 0.000 0.495 167 L N 0.884 122.233 121.223 0.210 0.000 2.667 167 L HA 0.041 4.382 4.340 0.000 0.000 0.278 167 L C 1.376 178.336 176.870 0.150 0.000 1.217 167 L CA 1.659 56.611 54.840 0.187 0.000 0.935 167 L CB -0.161 42.010 42.059 0.187 0.000 1.193 167 L HN 0.505 nan 8.230 nan 0.000 0.493 168 G N 3.336 112.225 108.800 0.148 0.000 2.317 168 G HA2 -0.410 3.551 3.960 0.000 0.000 0.227 168 G HA3 -0.410 3.551 3.960 0.000 0.000 0.227 168 G C 0.757 175.782 174.900 0.207 0.000 1.042 168 G CA 0.555 45.744 45.100 0.148 0.000 0.623 168 G HN 0.660 nan 8.290 nan 0.000 0.509 169 Y N 1.926 122.277 120.300 0.084 0.000 2.205 169 Y HA 0.671 5.221 4.550 0.000 0.000 0.292 169 Y C 2.105 178.052 175.900 0.079 0.000 1.119 169 Y CA 1.569 59.716 58.100 0.079 0.000 1.117 169 Y CB -0.544 37.961 38.460 0.075 0.000 1.037 169 Y HN 0.693 nan 8.280 nan 0.000 0.510 170 A N 1.646 124.515 122.820 0.082 0.000 2.466 170 A HA 0.174 4.494 4.320 0.000 0.000 0.238 170 A C -0.360 177.207 177.584 -0.028 0.000 1.074 170 A CA 0.237 52.265 52.037 -0.015 0.000 0.774 170 A CB -0.484 18.575 19.000 0.098 0.000 1.015 170 A HN 0.545 nan 8.150 nan 0.000 0.498 171 D N 1.447 121.816 120.400 -0.052 0.000 2.185 171 D HA 0.353 4.994 4.640 0.000 0.000 0.247 171 D C 0.775 177.064 176.300 -0.018 0.000 1.027 171 D CA -0.616 53.363 54.000 -0.036 0.000 0.861 171 D CB 1.062 41.828 40.800 -0.058 0.000 1.202 171 D HN 0.355 nan 8.370 nan 0.000 0.453 172 L N 1.009 122.219 121.223 -0.022 0.000 1.994 172 L HA -0.170 4.170 4.340 0.000 0.000 0.208 172 L C 2.621 179.464 176.870 -0.046 0.000 1.071 172 L CA 1.441 56.255 54.840 -0.043 0.000 0.745 172 L CB -0.608 41.410 42.059 -0.069 0.000 0.892 172 L HN 0.618 nan 8.230 nan 0.000 0.431 173 E N -0.107 120.068 120.200 -0.041 0.000 2.070 173 E HA -0.273 4.077 4.350 0.000 0.000 0.197 173 E C 2.305 178.896 176.600 -0.015 0.000 1.004 173 E CA 1.293 57.674 56.400 -0.032 0.000 0.805 173 E CB 0.073 29.756 29.700 -0.029 0.000 0.744 173 E HN 0.397 nan 8.360 nan 0.000 0.451 174 Q N 0.176 119.969 119.800 -0.012 0.000 2.170 174 Q HA -0.124 4.217 4.340 0.000 0.000 0.203 174 Q C 0.978 176.987 176.000 0.014 0.000 0.976 174 Q CA 1.211 57.013 55.803 -0.001 0.000 0.858 174 Q CB -0.266 28.469 28.738 -0.006 0.000 0.907 174 Q HN 0.305 nan 8.270 nan 0.000 0.433 175 N N -0.837 117.873 118.700 0.018 0.000 2.276 175 N HA 0.186 4.926 4.740 0.000 0.000 0.212 175 N C 0.459 176.014 175.510 0.076 0.000 1.127 175 N CA 0.598 53.676 53.050 0.046 0.000 0.834 175 N CB 0.792 39.310 38.487 0.051 0.000 1.014 175 N HN 0.313 nan 8.380 nan 0.000 0.491 176 G N -0.574 108.256 108.800 0.051 0.000 2.148 176 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 176 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 176 G C -0.102 174.816 174.900 0.030 0.000 0.981 176 G CA 0.108 45.258 45.100 0.083 0.000 0.670 176 G HN 0.203 nan 8.290 nan 0.000 0.528 177 V N 1.289 121.137 119.914 -0.110 0.000 2.432 177 V HA 0.424 4.544 4.120 0.000 0.000 0.275 177 V C 1.678 177.655 176.094 -0.195 0.000 1.043 177 V CA 0.119 62.228 62.300 -0.317 0.000 0.925 177 V CB 1.494 33.110 31.823 -0.345 0.000 0.985 177 V HN 0.806 nan 8.190 nan 0.000 0.466 178 V N 2.089 121.885 119.914 -0.196 0.000 3.125 178 V HA 0.351 4.471 4.120 0.000 0.000 0.249 178 V C 0.630 176.646 176.094 -0.129 0.000 1.113 178 V CA 1.057 63.284 62.300 -0.122 0.000 1.106 178 V CB 0.301 32.075 31.823 -0.082 0.000 0.768 178 V HN 0.912 nan 8.190 nan 0.000 0.468 179 S N -1.067 114.529 115.700 -0.174 0.000 2.611 179 S HA 0.653 5.123 4.470 0.000 0.000 0.270 179 S C -1.300 173.188 174.600 -0.188 0.000 1.131 179 S CA -0.780 57.328 58.200 -0.152 0.000 0.826 179 S CB 1.339 64.476 63.200 -0.104 0.000 1.095 179 S HN 0.250 nan 8.310 nan 0.000 0.461 180 I N 1.553 122.026 120.570 -0.162 0.000 2.362 180 I HA 0.354 4.525 4.170 0.000 0.000 0.289 180 I C -1.264 174.791 176.117 -0.104 0.000 0.994 180 I CA -0.884 60.310 61.300 -0.176 0.000 1.158 180 I CB 1.527 39.404 38.000 -0.205 0.000 1.315 180 I HN 0.453 nan 8.210 nan 0.000 0.451 181 L N 7.549 128.717 121.223 -0.091 0.000 2.270 181 L HA 0.308 4.648 4.340 0.000 0.000 0.286 181 L C -0.364 176.505 176.870 -0.002 0.000 1.059 181 L CA -0.288 54.527 54.840 -0.043 0.000 0.839 181 L CB 0.762 42.784 42.059 -0.061 0.000 1.221 181 L HN 0.406 nan 8.230 nan 0.000 0.431 182 L N 4.340 125.584 121.223 0.035 0.000 2.278 182 L HA 0.512 4.852 4.340 0.000 0.000 0.287 182 L C 0.542 177.465 176.870 0.089 0.000 1.072 182 L CA 0.261 55.144 54.840 0.071 0.000 0.819 182 L CB 0.799 42.922 42.059 0.107 0.000 1.176 182 L HN 0.733 nan 8.230 nan 0.000 0.435 183 T N 1.846 116.465 114.554 0.109 0.000 2.929 183 T HA 0.930 5.280 4.350 0.000 0.000 0.284 183 T C 0.034 174.813 174.700 0.132 0.000 1.014 183 T CA -0.343 61.846 62.100 0.149 0.000 1.051 183 T CB 1.718 70.719 68.868 0.221 0.000 1.028 183 T HN 0.879 nan 8.240 nan 0.000 0.485 184 G N -0.198 108.664 108.800 0.104 0.000 2.690 184 G HA2 0.472 4.433 3.960 0.000 0.000 0.293 184 G HA3 0.472 4.433 3.960 0.000 0.000 0.293 184 G C 0.575 175.462 174.900 -0.021 0.000 1.399 184 G CA -0.244 44.877 45.100 0.035 0.000 0.890 184 G HN 0.908 nan 8.290 nan 0.000 0.485 185 S N -0.473 115.166 115.700 -0.102 0.000 2.402 185 S HA 0.257 4.727 4.470 0.000 0.000 0.229 185 S C 2.012 176.504 174.600 -0.181 0.000 1.021 185 S CA 1.478 59.559 58.200 -0.198 0.000 0.974 185 S CB -0.151 62.831 63.200 -0.364 0.000 0.800 185 S HN 2.637 nan 8.310 nan 0.000 0.484 186 G N 0.381 109.071 108.800 -0.183 0.000 2.213 186 G HA2 0.241 4.201 3.960 0.000 0.000 0.236 186 G HA3 0.241 4.201 3.960 0.000 0.000 0.236 186 G C 1.179 176.056 174.900 -0.039 0.000 0.991 186 G CA 0.241 45.259 45.100 -0.135 0.000 0.629 186 G HN 1.928 nan 8.290 nan 0.000 0.517 187 G N -0.226 108.458 108.800 -0.194 0.000 2.782 187 G HA2 0.177 4.137 3.960 0.000 0.000 0.228 187 G HA3 0.177 4.137 3.960 0.000 0.000 0.228 187 G C -0.811 173.910 174.900 -0.298 0.000 1.372 187 G CA 0.372 45.313 45.100 -0.264 0.000 0.862 187 G HN 0.892 nan 8.290 nan 0.000 0.547 188 P HA 0.108 nan 4.420 nan 0.000 0.231 188 P C 1.034 178.205 177.300 -0.215 0.000 1.168 188 P CA 1.032 63.868 63.100 -0.440 0.000 0.779 188 P CB 0.008 31.327 31.700 -0.636 0.000 0.844 189 F N -0.355 119.548 119.950 -0.078 0.000 2.730 189 F HA 0.360 4.888 4.527 0.001 0.000 0.295 189 F C 2.399 178.172 175.800 -0.044 0.000 1.143 189 F CA -0.826 57.120 58.000 -0.091 0.000 1.367 189 F CB -0.122 38.783 39.000 -0.158 0.000 0.970 189 F HN -0.211 nan 8.300 nan 0.000 0.514 190 R N 1.042 121.625 120.500 0.139 0.000 2.105 190 R HA -0.181 4.159 4.340 0.000 0.000 0.239 190 R C 1.440 177.782 176.300 0.070 0.000 1.135 190 R CA 1.697 57.877 56.100 0.133 0.000 0.967 190 R CB 0.090 30.439 30.300 0.081 0.000 0.861 190 R HN 0.207 nan 8.270 nan 0.000 0.442 191 E N -0.948 119.282 120.200 0.050 0.000 2.473 191 E HA 0.088 4.438 4.350 0.000 0.000 0.204 191 E C -0.574 176.030 176.600 0.006 0.000 0.994 191 E CA 0.042 56.454 56.400 0.021 0.000 0.945 191 E CB 0.916 30.623 29.700 0.012 0.000 0.990 191 E HN 0.131 nan 8.360 nan 0.000 0.493 192 T N 3.278 117.844 114.554 0.019 0.000 2.933 192 T HA 0.039 4.389 4.350 0.000 0.000 0.306 192 T C -2.405 172.258 174.700 -0.063 0.000 1.045 192 T CA -0.733 61.347 62.100 -0.032 0.000 1.143 192 T CB 0.481 69.300 68.868 -0.082 0.000 1.003 192 T HN -0.045 nan 8.240 nan 0.000 0.540 193 P HA 0.086 nan 4.420 nan 0.000 0.264 193 P C 0.815 178.066 177.300 -0.081 0.000 1.193 193 P CA -0.401 62.661 63.100 -0.063 0.000 0.763 193 P CB 0.398 32.065 31.700 -0.056 0.000 0.810 194 L N 4.049 125.230 121.223 -0.070 0.000 2.051 194 L HA -0.228 4.113 4.340 0.000 0.000 0.214 194 L C 2.412 179.242 176.870 -0.067 0.000 1.076 194 L CA 1.911 56.709 54.840 -0.072 0.000 0.758 194 L CB -1.004 41.020 42.059 -0.058 0.000 0.890 194 L HN 0.478 nan 8.230 nan 0.000 0.433 195 R N -1.337 119.128 120.500 -0.058 0.000 2.237 195 R HA -0.094 4.246 4.340 0.000 0.000 0.219 195 R C 0.987 177.248 176.300 -0.065 0.000 1.080 195 R CA 1.379 57.448 56.100 -0.051 0.000 0.995 195 R CB -0.564 29.711 30.300 -0.041 0.000 0.875 195 R HN 0.292 nan 8.270 nan 0.000 0.462 196 D N 1.265 121.610 120.400 -0.092 0.000 2.333 196 D HA 0.060 4.701 4.640 0.000 0.000 0.208 196 D C 2.009 178.200 176.300 -0.181 0.000 0.984 196 D CA 0.349 54.276 54.000 -0.123 0.000 0.873 196 D CB 0.024 40.742 40.800 -0.137 0.000 0.935 196 D HN 0.186 nan 8.370 nan 0.000 0.521 197 L N 0.736 121.849 121.223 -0.183 0.000 2.081 197 L HA -0.190 4.150 4.340 0.000 0.000 0.212 197 L C 2.343 179.181 176.870 -0.054 0.000 1.080 197 L CA 1.193 55.910 54.840 -0.205 0.000 0.754 197 L CB -0.497 41.539 42.059 -0.038 0.000 0.893 197 L HN 0.012 nan 8.230 nan 0.000 0.433 198 A N -0.541 122.268 122.820 -0.019 0.000 2.125 198 A HA -0.074 4.246 4.320 0.000 0.000 0.219 198 A C 1.398 179.000 177.584 0.030 0.000 1.156 198 A CA 1.539 53.591 52.037 0.024 0.000 0.671 198 A CB -0.747 18.255 19.000 0.004 0.000 0.794 198 A HN 0.525 nan 8.150 nan 0.000 0.459 202 P HA -0.030 nan 4.420 nan 0.000 0.215 202 P C 0.951 178.266 177.300 0.026 0.000 1.153 202 P CA 1.239 64.209 63.100 -0.217 0.000 0.853 202 P CB -0.094 31.356 31.700 -0.418 0.000 0.788 203 D N -1.037 119.368 120.400 0.007 0.000 2.144 203 D HA -0.161 4.479 4.640 0.000 0.000 0.199 203 D C 2.065 178.402 176.300 0.061 0.000 0.984 203 D CA 1.148 55.164 54.000 0.026 0.000 0.834 203 D CB -0.464 40.342 40.800 0.011 0.000 0.955 203 D HN 0.319 nan 8.370 nan 0.000 0.465 204 Q N -0.058 119.811 119.800 0.115 0.000 2.083 204 Q HA 0.056 4.396 4.340 0.000 0.000 0.198 204 Q C 2.150 178.232 176.000 0.136 0.000 0.969 204 Q CA 1.196 57.099 55.803 0.167 0.000 0.838 204 Q CB -0.038 28.849 28.738 0.248 0.000 0.900 204 Q HN 0.209 nan 8.270 nan 0.000 0.436 205 A N -0.053 122.913 122.820 0.243 0.000 2.067 205 A HA -0.116 4.205 4.320 0.000 0.000 0.219 205 A C 1.781 179.346 177.584 -0.031 0.000 1.158 205 A CA 0.719 52.765 52.037 0.015 0.000 0.661 205 A CB -0.357 18.878 19.000 0.392 0.000 0.801 205 A HN 0.446 nan 8.150 nan 0.000 0.452 206 C N 0.234 119.565 119.300 0.051 0.000 2.454 206 C HA 0.252 4.712 4.460 0.000 0.000 0.321 206 C C 0.999 175.987 174.990 -0.004 0.000 1.299 206 C CA -0.449 58.592 59.018 0.037 0.000 1.683 206 C CB -1.948 25.826 27.740 0.058 0.000 1.772 206 C HN 0.343 nan 8.230 nan 0.000 0.596 207 R N 1.163 121.622 120.500 -0.068 0.000 2.522 207 R HA 0.149 4.489 4.340 0.000 0.000 0.290 207 R C 0.081 176.303 176.300 -0.130 0.000 1.216 207 R CA -0.236 55.820 56.100 -0.074 0.000 1.250 207 R CB -0.061 30.190 30.300 -0.082 0.000 1.143 207 R HN 0.539 nan 8.270 nan 0.000 0.553 208 H N 4.041 123.008 119.070 -0.172 0.000 2.975 208 H HA 0.025 4.581 4.556 0.000 0.000 0.303 208 H C -1.505 173.659 175.328 -0.273 0.000 1.023 208 H CA -1.409 54.485 56.048 -0.256 0.000 1.473 208 H CB 1.289 30.871 29.762 -0.299 0.000 1.498 208 H HN 0.286 nan 8.280 nan 0.000 0.549 209 P HA -0.256 nan 4.420 nan 0.000 0.222 209 P C 0.642 177.792 177.300 -0.249 0.000 1.157 209 P CA 1.760 64.615 63.100 -0.409 0.000 0.905 209 P CB 0.496 31.883 31.700 -0.523 0.000 0.792 210 N N -3.052 115.504 118.700 -0.240 0.000 2.724 210 N HA 0.062 4.802 4.740 0.000 0.000 0.226 210 N C 0.263 175.843 175.510 0.117 0.000 1.030 210 N CA 0.431 53.446 53.050 -0.058 0.000 1.038 210 N CB -0.273 38.195 38.487 -0.032 0.000 1.475 210 N HN 0.256 nan 8.380 nan 0.000 0.472 211 W N 1.782 123.179 121.300 0.160 0.000 2.529 211 W HA 0.719 5.380 4.660 0.001 0.000 0.321 211 W C 0.359 176.891 176.519 0.022 0.000 1.047 211 W CA -1.161 56.214 57.345 0.049 0.000 1.216 211 W CB 0.496 29.947 29.460 -0.016 0.000 1.357 211 W HN -0.189 nan 8.180 nan 0.000 0.489 215 R N 0.098 120.629 120.500 0.051 0.000 2.066 215 R HA -0.021 4.320 4.340 0.000 0.000 0.232 215 R C 2.395 178.753 176.300 0.096 0.000 1.131 215 R CA 1.074 57.215 56.100 0.069 0.000 0.955 215 R CB -0.072 30.262 30.300 0.057 0.000 0.851 215 R HN 0.405 nan 8.270 nan 0.000 0.432 216 K N 1.911 122.362 120.400 0.084 0.000 2.032 216 K HA -0.151 4.169 4.320 0.000 0.000 0.209 216 K C 2.103 178.761 176.600 0.096 0.000 1.048 216 K CA 1.686 58.030 56.287 0.096 0.000 0.927 216 K CB -0.250 32.293 32.500 0.072 0.000 0.712 216 K HN 0.325 nan 8.250 nan 0.000 0.441 217 I N -1.791 118.825 120.570 0.076 0.000 2.546 217 I HA -0.113 4.057 4.170 0.000 0.000 0.255 217 I C 1.881 178.054 176.117 0.093 0.000 1.163 217 I CA 1.012 62.356 61.300 0.074 0.000 1.457 217 I CB -0.368 37.663 38.000 0.051 0.000 1.092 217 I HN -0.133 nan 8.210 nan 0.000 0.434 218 S N 1.499 117.257 115.700 0.096 0.000 2.383 218 S HA -0.062 4.409 4.470 0.000 0.000 0.227 218 S C 2.116 176.786 174.600 0.117 0.000 1.026 218 S CA 1.373 59.644 58.200 0.119 0.000 0.981 218 S CB -0.285 62.968 63.200 0.089 0.000 0.818 218 S HN 0.368 nan 8.310 nan 0.000 0.472 219 V N 2.430 122.441 119.914 0.162 0.000 2.358 219 V HA -0.152 3.969 4.120 0.000 0.000 0.246 219 V C 1.954 178.160 176.094 0.188 0.000 1.047 219 V CA 1.661 64.105 62.300 0.239 0.000 1.035 219 V CB -0.646 31.368 31.823 0.318 0.000 0.658 219 V HN 0.368 nan 8.190 nan 0.000 0.452 220 D N -0.309 120.170 120.400 0.132 0.000 2.218 220 D HA -0.134 4.506 4.640 0.000 0.000 0.204 220 D C 2.353 178.709 176.300 0.094 0.000 0.976 220 D CA 1.640 55.699 54.000 0.099 0.000 0.853 220 D CB -0.138 40.710 40.800 0.081 0.000 0.939 220 D HN 0.461 nan 8.370 nan 0.000 0.481 221 S N -0.213 115.543 115.700 0.093 0.000 2.414 221 S HA 0.004 4.474 4.470 0.000 0.000 0.227 221 S C 1.948 176.561 174.600 0.022 0.000 1.022 221 S CA 1.012 59.240 58.200 0.046 0.000 0.958 221 S CB 0.075 63.326 63.200 0.084 0.000 0.797 221 S HN 0.204 nan 8.310 nan 0.000 0.493 222 A N 0.942 123.804 122.820 0.071 0.000 1.970 222 A HA 0.165 4.485 4.320 0.000 0.000 0.216 222 A C 1.612 179.475 177.584 0.465 0.000 1.170 222 A CA 1.326 53.434 52.037 0.118 0.000 0.645 222 A CB -1.045 17.944 19.000 -0.018 0.000 0.816 222 A HN 0.699 nan 8.150 nan 0.000 0.447 227 K N 1.514 121.939 120.400 0.042 0.000 2.155 227 K HA 0.182 4.502 4.320 0.000 0.000 0.203 227 K C 1.654 178.312 176.600 0.098 0.000 1.052 227 K CA 1.714 58.033 56.287 0.055 0.000 0.948 227 K CB -0.740 31.761 32.500 0.001 0.000 0.728 227 K HN 0.357 nan 8.250 nan 0.000 0.448 228 G N 0.246 109.082 108.800 0.062 0.000 2.402 228 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 228 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 228 G C 1.241 176.232 174.900 0.151 0.000 1.162 228 G CA 0.537 45.672 45.100 0.058 0.000 0.777 228 G HN 0.192 nan 8.290 nan 0.000 0.539 229 L N 0.709 122.013 121.223 0.135 0.000 2.083 229 L HA 0.041 4.382 4.340 0.000 0.000 0.209 229 L C 2.678 179.681 176.870 0.222 0.000 1.083 229 L CA 1.446 56.384 54.840 0.164 0.000 0.752 229 L CB -0.854 41.279 42.059 0.123 0.000 0.899 229 L HN 0.321 nan 8.230 nan 0.000 0.433 230 E N -2.088 118.245 120.200 0.222 0.000 2.150 230 E HA -0.263 4.087 4.350 0.000 0.000 0.193 230 E C 2.037 178.851 176.600 0.355 0.000 0.985 230 E CA 0.999 57.584 56.400 0.309 0.000 0.814 230 E CB -0.194 29.593 29.700 0.146 0.000 0.752 230 E HN 0.520 nan 8.360 nan 0.000 0.466 231 Y N 1.093 121.470 120.300 0.128 0.000 2.145 231 Y HA -0.217 4.334 4.550 0.000 0.000 0.286 231 Y C 1.892 177.785 175.900 -0.011 0.000 1.145 231 Y CA 1.520 59.649 58.100 0.048 0.000 1.148 231 Y CB -0.035 38.422 38.460 -0.005 0.000 0.981 231 Y HN -0.058 nan 8.280 nan 0.000 0.507 232 I N 0.429 121.173 120.570 0.290 0.000 2.226 232 I HA -0.299 3.872 4.170 0.000 0.000 0.245 232 I C 2.208 178.451 176.117 0.210 0.000 1.100 232 I CA 1.829 63.296 61.300 0.277 0.000 1.374 232 I CB -0.459 37.801 38.000 0.433 0.000 1.057 232 I HN 0.334 nan 8.210 nan 0.000 0.413 233 E N 1.064 121.382 120.200 0.197 0.000 2.051 233 E HA -0.213 4.138 4.350 0.000 0.000 0.192 233 E C 2.390 178.929 176.600 -0.100 0.000 0.991 233 E CA 1.307 57.757 56.400 0.083 0.000 0.799 233 E CB -0.249 29.440 29.700 -0.019 0.000 0.748 233 E HN 0.522 nan 8.360 nan 0.000 0.449 234 A N 1.735 124.522 122.820 -0.054 0.000 1.908 234 A HA -0.219 4.101 4.320 0.000 0.000 0.218 234 A C 2.091 179.636 177.584 -0.065 0.000 1.181 234 A CA 1.411 53.470 52.037 0.037 0.000 0.627 234 A CB -0.464 18.683 19.000 0.244 0.000 0.818 234 A HN 0.085 nan 8.150 nan 0.000 0.445 235 R N -1.924 118.376 120.500 -0.334 0.000 2.096 235 R HA -0.196 4.144 4.340 0.000 0.000 0.235 235 R C 2.065 178.217 176.300 -0.247 0.000 1.127 235 R CA 1.681 57.483 56.100 -0.497 0.000 0.968 235 R CB -0.313 29.265 30.300 -1.202 0.000 0.861 235 R HN 0.805 nan 8.270 nan 0.000 0.440 236 W N 0.182 121.464 121.300 -0.030 0.000 2.441 236 W HA -0.099 4.561 4.660 0.000 0.000 0.302 236 W C 2.054 178.499 176.519 -0.123 0.000 1.191 236 W CA -0.313 57.040 57.345 0.013 0.000 1.327 236 W CB -0.322 29.160 29.460 0.035 0.000 1.128 236 W HN 0.037 nan 8.180 nan 0.000 0.522 237 L N -0.611 120.573 121.223 -0.064 0.000 2.046 237 L HA -0.114 4.226 4.340 0.000 0.000 0.208 237 L C 1.416 177.992 176.870 -0.490 0.000 1.077 237 L CA 1.969 56.547 54.840 -0.436 0.000 0.747 237 L CB -0.826 40.666 42.059 -0.944 0.000 0.896 237 L HN -0.041 nan 8.230 nan 0.000 0.432 238 F N -1.092 118.876 119.950 0.029 0.000 2.653 238 F HA 0.243 4.770 4.527 0.000 0.000 0.304 238 F C 1.082 176.878 175.800 -0.007 0.000 1.092 238 F CA 0.073 58.081 58.000 0.013 0.000 1.279 238 F CB -0.599 38.389 39.000 -0.021 0.000 1.044 238 F HN 0.159 nan 8.300 nan 0.000 0.564 239 N N 1.217 119.981 118.700 0.106 0.000 2.738 239 N HA -0.191 4.549 4.740 0.000 0.000 0.249 239 N C -0.499 175.011 175.510 -0.001 0.000 1.047 239 N CA 0.018 53.106 53.050 0.064 0.000 0.707 239 N CB -0.572 37.962 38.487 0.078 0.000 0.937 239 N HN 0.306 nan 8.380 nan 0.000 0.545 240 A N 0.640 123.422 122.820 -0.064 0.000 2.324 240 A HA 0.635 4.955 4.320 0.000 0.000 0.330 240 A C 0.513 177.966 177.584 -0.218 0.000 1.165 240 A CA 0.064 52.026 52.037 -0.125 0.000 0.813 240 A CB 1.272 20.195 19.000 -0.128 0.000 1.197 240 A HN 0.544 nan 8.150 nan 0.000 0.484 241 S N 1.160 116.764 115.700 -0.161 0.000 2.686 241 S HA 0.561 5.031 4.470 0.000 0.000 0.270 241 S C 1.344 175.838 174.600 -0.176 0.000 1.194 241 S CA -0.011 58.096 58.200 -0.154 0.000 0.990 241 S CB 1.032 64.184 63.200 -0.080 0.000 1.029 241 S HN 1.670 nan 8.310 nan 0.000 0.560 242 A N 1.377 124.129 122.820 -0.114 0.000 1.908 242 A HA -0.061 4.259 4.320 0.000 0.000 0.218 242 A C 2.376 179.953 177.584 -0.012 0.000 1.181 242 A CA 2.121 54.137 52.037 -0.035 0.000 0.627 242 A CB -1.729 17.291 19.000 0.033 0.000 0.818 242 A HN 1.385 nan 8.150 nan 0.000 0.445 243 S N -0.944 114.742 115.700 -0.023 0.000 2.515 243 S HA 0.008 4.478 4.470 0.000 0.000 0.231 243 S C 0.942 175.518 174.600 -0.040 0.000 0.987 243 S CA 0.475 58.664 58.200 -0.018 0.000 0.936 243 S CB -0.212 62.977 63.200 -0.017 0.000 0.766 243 S HN 0.689 nan 8.310 nan 0.000 0.528 247 V N 4.039 124.015 119.914 0.103 0.000 2.398 247 V HA 0.508 4.628 4.120 0.000 0.000 0.286 247 V C -0.230 175.905 176.094 0.069 0.000 1.026 247 V CA -0.481 61.880 62.300 0.101 0.000 0.868 247 V CB 1.138 33.031 31.823 0.117 0.000 0.982 247 V HN 0.511 nan 8.190 nan 0.000 0.443 248 L N 5.378 126.646 121.223 0.076 0.000 2.386 248 L HA 0.601 4.941 4.340 0.000 0.000 0.271 248 L C -0.602 176.343 176.870 0.125 0.000 0.993 248 L CA -0.589 54.312 54.840 0.101 0.000 0.819 248 L CB 2.372 44.505 42.059 0.123 0.000 1.294 248 L HN 0.500 nan 8.230 nan 0.000 0.414 249 I N 2.493 123.132 120.570 0.115 0.000 2.371 249 I HA 0.133 4.303 4.170 0.000 0.000 0.290 249 I C -0.566 175.656 176.117 0.175 0.000 1.028 249 I CA -0.151 61.200 61.300 0.084 0.000 1.345 249 I CB 0.693 38.714 38.000 0.035 0.000 1.407 249 I HN 0.520 nan 8.210 nan 0.000 0.501 250 H N 8.403 127.475 119.070 0.003 0.000 2.761 250 H HA 0.341 4.897 4.556 0.000 0.000 0.263 250 H C -2.419 172.840 175.328 -0.116 0.000 1.292 250 H CA -2.236 53.754 56.048 -0.096 0.000 1.540 250 H CB 1.292 31.053 29.762 -0.002 0.000 1.569 250 H HN 0.219 nan 8.280 nan 0.000 0.510 251 P HA -0.223 nan 4.420 nan 0.000 0.218 251 P C 0.897 177.957 177.300 -0.401 0.000 1.154 251 P CA 1.518 64.437 63.100 -0.301 0.000 0.872 251 P CB 0.440 32.017 31.700 -0.205 0.000 0.790 252 Q N -1.592 117.842 119.800 -0.610 0.000 2.378 252 Q HA 0.099 4.439 4.340 0.000 0.000 0.205 252 Q C 0.885 176.667 176.000 -0.363 0.000 0.954 252 Q CA 0.574 56.109 55.803 -0.447 0.000 0.901 252 Q CB -0.682 27.850 28.738 -0.343 0.000 0.981 252 Q HN 0.009 nan 8.270 nan 0.000 0.483 253 S N -1.050 114.317 115.700 -0.555 0.000 3.581 253 S HA -0.160 4.310 4.470 0.000 0.000 0.354 253 S C 0.895 175.631 174.600 0.226 0.000 1.059 253 S CA 0.548 58.761 58.200 0.022 0.000 1.060 253 S CB -1.673 61.646 63.200 0.198 0.000 0.908 253 S HN 0.279 nan 8.310 nan 0.000 0.475 254 V N -0.203 119.828 119.914 0.194 0.000 2.426 254 V HA 0.139 4.259 4.120 0.000 0.000 0.242 254 V C 1.202 177.251 176.094 -0.075 0.000 1.036 254 V CA 1.064 63.412 62.300 0.080 0.000 1.044 254 V CB -0.073 31.796 31.823 0.075 0.000 0.688 254 V HN 0.598 nan 8.190 nan 0.000 0.462 255 I N 0.730 121.408 120.570 0.180 0.000 2.471 255 I HA 0.098 4.269 4.170 0.000 0.000 0.286 255 I C 1.269 177.456 176.117 0.117 0.000 1.079 255 I CA -0.038 61.266 61.300 0.006 0.000 1.398 255 I CB 0.770 38.730 38.000 -0.068 0.000 1.403 255 I HN 0.296 nan 8.210 nan 0.000 0.530 256 H N 3.510 122.669 119.070 0.148 0.000 2.562 256 H HA 0.343 4.899 4.556 0.000 0.000 0.267 256 H C 0.315 175.705 175.328 0.103 0.000 0.959 256 H CA 0.007 56.137 56.048 0.136 0.000 1.204 256 H CB 0.649 30.462 29.762 0.084 0.000 1.430 256 H HN 0.614 nan 8.280 nan 0.000 0.545 260 R N 5.407 125.775 120.500 -0.220 0.000 2.349 260 R HA 0.637 4.977 4.340 0.000 0.000 0.299 260 R C -1.404 174.740 176.300 -0.261 0.000 1.027 260 R CA -0.353 55.667 56.100 -0.134 0.000 0.958 260 R CB 1.323 31.562 30.300 -0.102 0.000 1.047 260 R HN 0.686 nan 8.270 nan 0.000 0.468 261 Y N 0.372 120.640 120.300 -0.053 0.000 2.567 261 Y HA 0.066 4.616 4.550 0.001 0.000 0.333 261 Y C 1.672 177.550 175.900 -0.037 0.000 1.106 261 Y CA -0.561 57.513 58.100 -0.044 0.000 1.157 261 Y CB 1.584 40.020 38.460 -0.039 0.000 1.277 261 Y HN 0.585 nan 8.280 nan 0.000 0.490 262 Q N 0.654 120.534 119.800 0.133 0.000 2.181 262 Q HA -0.225 4.116 4.340 0.000 0.000 0.205 262 Q C 0.606 176.638 176.000 0.054 0.000 0.980 262 Q CA 2.187 58.029 55.803 0.063 0.000 0.862 262 Q CB -0.009 28.762 28.738 0.055 0.000 0.905 262 Q HN 0.895 nan 8.270 nan 0.000 0.429 263 D N -2.585 117.856 120.400 0.070 0.000 2.340 263 D HA 0.107 4.748 4.640 0.000 0.000 0.220 263 D C 1.053 177.368 176.300 0.024 0.000 1.039 263 D CA 0.804 54.823 54.000 0.032 0.000 0.866 263 D CB 0.416 41.223 40.800 0.013 0.000 0.913 263 D HN 0.372 nan 8.370 nan 0.000 0.523 264 G N -0.623 108.200 108.800 0.040 0.000 2.278 264 G HA2 -0.244 3.716 3.960 0.000 0.000 0.210 264 G HA3 -0.244 3.716 3.960 0.000 0.000 0.210 264 G C 0.408 175.326 174.900 0.031 0.000 1.000 264 G CA -0.013 45.100 45.100 0.021 0.000 0.635 264 G HN 0.354 nan 8.290 nan 0.000 0.495 265 S N 0.146 115.876 115.700 0.050 0.000 2.549 265 S HA 0.471 4.941 4.470 0.000 0.000 0.286 265 S C 0.274 174.954 174.600 0.133 0.000 1.314 265 S CA 0.213 58.439 58.200 0.044 0.000 1.062 265 S CB 1.920 65.096 63.200 -0.040 0.000 0.865 265 S HN 0.826 nan 8.310 nan 0.000 0.498 266 V N 4.622 124.581 119.914 0.075 0.000 2.487 266 V HA 0.409 4.529 4.120 0.000 0.000 0.298 266 V C -0.688 175.452 176.094 0.077 0.000 1.028 266 V CA -0.755 61.594 62.300 0.082 0.000 0.860 266 V CB 1.521 33.337 31.823 -0.012 0.000 0.991 266 V HN 0.571 nan 8.190 nan 0.000 0.427 267 L N 4.278 125.586 121.223 0.142 0.000 2.317 267 L HA 0.920 5.260 4.340 0.000 0.000 0.281 267 L C 0.236 177.142 176.870 0.060 0.000 1.024 267 L CA 0.005 54.903 54.840 0.097 0.000 0.810 267 L CB 1.553 43.708 42.059 0.161 0.000 1.240 267 L HN 0.841 nan 8.230 nan 0.000 0.427 268 A N 3.018 125.862 122.820 0.039 0.000 2.515 268 A HA 0.764 5.084 4.320 0.000 0.000 0.296 268 A C -1.342 176.269 177.584 0.045 0.000 1.094 268 A CA -0.524 51.533 52.037 0.034 0.000 0.718 268 A CB 1.943 20.956 19.000 0.022 0.000 1.307 268 A HN 0.516 nan 8.150 nan 0.000 0.408 269 Q N 1.105 120.935 119.800 0.050 0.000 2.331 269 Q HA 0.621 4.961 4.340 0.000 0.000 0.267 269 Q C -2.056 173.945 176.000 0.002 0.000 1.006 269 Q CA -0.424 55.413 55.803 0.057 0.000 0.818 269 Q CB 1.357 30.145 28.738 0.083 0.000 1.276 269 Q HN 0.620 nan 8.270 nan 0.000 0.450 270 L N 1.754 122.966 121.223 -0.018 0.000 2.319 270 L HA 0.963 5.304 4.340 0.000 0.000 0.267 270 L C 0.424 177.208 176.870 -0.144 0.000 1.011 270 L CA -0.320 54.424 54.840 -0.160 0.000 0.818 270 L CB 2.212 44.273 42.059 0.003 0.000 1.316 270 L HN 0.800 nan 8.230 nan 0.000 0.432 271 G N -0.500 108.141 108.800 -0.265 0.000 2.320 271 G HA2 0.329 4.289 3.960 0.000 0.000 0.296 271 G HA3 0.329 4.289 3.960 0.000 0.000 0.296 271 G C -1.574 173.338 174.900 0.020 0.000 1.306 271 G CA -0.708 44.367 45.100 -0.042 0.000 0.836 271 G HN 0.291 nan 8.290 nan 0.000 0.517 272 E N -0.090 120.130 120.200 0.033 0.000 2.371 272 E HA 0.273 4.624 4.350 0.000 0.000 0.257 272 E C -1.480 175.108 176.600 -0.020 0.000 1.134 272 E CA -1.332 55.066 56.400 -0.004 0.000 0.919 272 E CB 1.357 31.029 29.700 -0.047 0.000 1.025 272 E HN 0.096 nan 8.360 nan 0.000 0.438 273 P HA -0.067 nan 4.420 nan 0.000 0.226 273 P C 0.340 177.313 177.300 -0.546 0.000 1.153 273 P CA 0.618 63.379 63.100 -0.565 0.000 0.777 273 P CB 0.247 31.505 31.700 -0.736 0.000 0.794 277 T N 2.194 116.704 114.554 -0.072 0.000 2.668 277 T HA -0.044 4.306 4.350 0.000 0.000 0.262 277 T C -1.381 173.331 174.700 0.020 0.000 1.045 277 T CA 1.554 63.642 62.100 -0.020 0.000 1.152 277 T CB -0.606 68.257 68.868 -0.007 0.000 0.864 277 T HN 0.106 nan 8.240 nan 0.000 0.419 278 P HA 0.034 nan 4.420 nan 0.000 0.215 278 P C 1.455 178.779 177.300 0.039 0.000 1.153 278 P CA 0.922 64.035 63.100 0.021 0.000 0.853 278 P CB -0.178 31.492 31.700 -0.050 0.000 0.788 279 I N -0.516 120.035 120.570 -0.031 0.000 2.163 279 I HA -0.276 3.894 4.170 0.000 0.000 0.243 279 I C 2.351 178.427 176.117 -0.068 0.000 1.085 279 I CA 1.647 62.907 61.300 -0.065 0.000 1.347 279 I CB -0.808 37.131 38.000 -0.102 0.000 1.044 279 I HN -0.082 nan 8.210 nan 0.000 0.408 280 A N 0.087 122.880 122.820 -0.046 0.000 1.933 280 A HA -0.300 4.020 4.320 0.000 0.000 0.218 280 A C 2.171 179.776 177.584 0.036 0.000 1.175 280 A CA 2.113 54.128 52.037 -0.038 0.000 0.628 280 A CB -1.013 17.975 19.000 -0.020 0.000 0.814 280 A HN 0.595 nan 8.150 nan 0.000 0.444 281 H N 1.034 120.122 119.070 0.030 0.000 2.290 281 H HA -0.075 4.481 4.556 0.000 0.000 0.298 281 H C 1.525 176.927 175.328 0.123 0.000 1.087 281 H CA 2.039 58.147 56.048 0.100 0.000 1.291 281 H CB -0.746 29.076 29.762 0.098 0.000 1.369 281 H HN 0.487 nan 8.280 nan 0.000 0.492 285 W N 3.993 125.238 121.300 -0.092 0.000 2.480 285 W HA 0.243 4.904 4.660 0.001 0.000 0.337 285 W C -1.194 175.329 176.519 0.007 0.000 1.201 285 W CA 0.822 58.106 57.345 -0.101 0.000 1.309 285 W CB 0.741 30.079 29.460 -0.202 0.000 1.168 285 W HN 0.205 nan 8.180 nan 0.000 0.566 286 P HA -0.045 nan 4.420 nan 0.000 0.245 286 P C -0.294 176.871 177.300 -0.225 0.000 1.212 286 P CA 0.727 63.294 63.100 -0.888 0.000 0.774 286 P CB 0.172 31.330 31.700 -0.903 0.000 0.999 287 N N 0.755 119.400 118.700 -0.091 0.000 2.593 287 N HA 0.340 5.081 4.740 0.000 0.000 0.304 287 N C 0.052 175.608 175.510 0.077 0.000 1.296 287 N CA -0.319 52.737 53.050 0.010 0.000 0.950 287 N CB 0.636 39.134 38.487 0.019 0.000 1.127 287 N HN -0.131 nan 8.380 nan 0.000 0.587 288 R N -0.687 119.864 120.500 0.085 0.000 2.837 288 R HA 0.718 5.058 4.340 0.000 0.000 0.271 288 R C -1.382 174.965 176.300 0.078 0.000 0.993 288 R CA -0.731 55.430 56.100 0.101 0.000 0.931 288 R CB 1.634 31.995 30.300 0.102 0.000 1.206 288 R HN 0.278 nan 8.270 nan 0.000 0.474 289 V N 1.865 121.825 119.914 0.076 0.000 3.087 289 V HA 0.393 4.514 4.120 0.000 0.000 0.306 289 V C -1.042 175.070 176.094 0.029 0.000 1.187 289 V CA -1.027 61.295 62.300 0.038 0.000 0.999 289 V CB 2.533 34.412 31.823 0.093 0.000 1.049 289 V HN 0.821 nan 8.190 nan 0.000 0.431 290 N N 1.528 120.236 118.700 0.012 0.000 2.513 290 N HA 0.092 4.832 4.740 0.000 0.000 0.268 290 N C 0.741 176.219 175.510 -0.054 0.000 1.180 290 N CA 0.875 53.927 53.050 0.004 0.000 0.948 290 N CB 1.726 40.239 38.487 0.043 0.000 1.083 290 N HN 0.810 nan 8.380 nan 0.000 0.455 291 S N 1.505 117.129 115.700 -0.127 0.000 2.540 291 S HA 0.256 4.727 4.470 0.000 0.000 0.222 291 S C 1.190 175.511 174.600 -0.465 0.000 1.008 291 S CA 0.437 58.496 58.200 -0.235 0.000 0.939 291 S CB 0.273 63.396 63.200 -0.128 0.000 0.865 291 S HN 0.860 nan 8.310 nan 0.000 0.499 292 G N 0.860 109.404 108.800 -0.427 0.000 2.195 292 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 292 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 292 G C 0.037 174.856 174.900 -0.135 0.000 0.984 292 G CA -0.010 44.872 45.100 -0.364 0.000 0.633 292 G HN 0.739 nan 8.290 nan 0.000 0.525 293 V N 2.363 122.205 119.914 -0.121 0.000 2.488 293 V HA 0.325 4.445 4.120 0.000 0.000 0.277 293 V C 1.001 177.075 176.094 -0.034 0.000 1.046 293 V CA -0.184 62.075 62.300 -0.068 0.000 0.986 293 V CB 1.296 33.079 31.823 -0.066 0.000 0.989 293 V HN 0.333 nan 8.190 nan 0.000 0.475 294 K N 6.273 126.660 120.400 -0.021 0.000 2.258 294 K HA 0.293 4.613 4.320 0.000 0.000 0.264 294 K C -2.128 174.469 176.600 -0.005 0.000 1.007 294 K CA -1.227 55.057 56.287 -0.005 0.000 0.941 294 K CB 0.415 32.914 32.500 -0.001 0.000 0.966 294 K HN 0.502 nan 8.250 nan 0.000 0.480 295 P HA 0.013 nan 4.420 nan 0.000 0.268 295 P C -0.789 176.504 177.300 -0.011 0.000 1.205 295 P CA -0.473 62.638 63.100 0.017 0.000 0.771 295 P CB 0.271 31.997 31.700 0.044 0.000 0.858 296 L N 0.632 121.823 121.223 -0.052 0.000 2.453 296 L HA 0.355 4.695 4.340 0.000 0.000 0.272 296 L C 0.362 177.139 176.870 -0.154 0.000 1.182 296 L CA 0.033 54.778 54.840 -0.158 0.000 0.858 296 L CB -0.994 40.876 42.059 -0.316 0.000 1.120 296 L HN 0.218 nan 8.230 nan 0.000 0.474 297 D N 1.931 122.255 120.400 -0.127 0.000 2.380 297 D HA 0.170 4.810 4.640 0.000 0.000 0.230 297 D C 0.533 176.786 176.300 -0.078 0.000 1.154 297 D CA -0.205 53.773 54.000 -0.037 0.000 0.859 297 D CB 0.283 41.078 40.800 -0.008 0.000 1.045 297 D HN 0.483 nan 8.370 nan 0.000 0.495 298 F N 1.442 121.401 119.950 0.016 0.000 2.546 298 F HA -0.066 4.461 4.527 0.000 0.000 0.298 298 F C 2.323 178.132 175.800 0.016 0.000 1.120 298 F CA 0.290 58.300 58.000 0.017 0.000 1.456 298 F CB 0.188 39.197 39.000 0.016 0.000 1.088 298 F HN 0.454 nan 8.300 nan 0.000 0.572 299 C N -0.478 118.913 119.300 0.152 0.000 2.697 299 C HA 0.080 4.540 4.460 0.000 0.000 0.267 299 C C 1.406 176.429 174.990 0.055 0.000 1.278 299 C CA 0.028 59.105 59.018 0.097 0.000 1.708 299 C CB -1.170 26.617 27.740 0.079 0.000 1.860 299 C HN 0.219 nan 8.230 nan 0.000 0.589 300 K N 0.323 120.742 120.400 0.031 0.000 3.045 300 K HA 0.338 4.658 4.320 0.000 0.000 0.211 300 K C -0.927 175.670 176.600 -0.006 0.000 1.141 300 K CA -0.234 56.059 56.287 0.010 0.000 1.036 300 K CB 0.492 32.993 32.500 0.003 0.000 0.851 300 K HN 0.120 nan 8.250 nan 0.000 0.462 301 L N 0.337 121.562 121.223 0.003 0.000 2.330 301 L HA 0.391 4.731 4.340 0.000 0.000 0.271 301 L C 0.248 177.121 176.870 0.005 0.000 1.013 301 L CA -0.367 54.468 54.840 -0.009 0.000 0.816 301 L CB 1.922 43.975 42.059 -0.011 0.000 1.287 301 L HN -0.004 nan 8.230 nan 0.000 0.435 302 S N 0.742 116.436 115.700 -0.009 0.000 2.617 302 S HA 0.653 5.123 4.470 0.000 0.000 0.269 302 S C -0.057 174.541 174.600 -0.004 0.000 1.292 302 S CA -0.515 57.677 58.200 -0.013 0.000 1.010 302 S CB 1.189 64.367 63.200 -0.037 0.000 0.944 302 S HN 0.765 nan 8.310 nan 0.000 0.536 303 A N 2.374 125.193 122.820 -0.003 0.000 2.546 303 A HA 0.262 4.582 4.320 0.000 0.000 0.243 303 A C -0.011 177.563 177.584 -0.016 0.000 1.063 303 A CA -0.066 51.976 52.037 0.007 0.000 0.757 303 A CB -0.479 18.525 19.000 0.006 0.000 0.991 303 A HN 0.764 nan 8.150 nan 0.000 0.503 304 L N 3.527 124.754 121.223 0.006 0.000 2.313 304 L HA 0.395 4.735 4.340 0.000 0.000 0.282 304 L C 0.792 177.539 176.870 -0.205 0.000 1.092 304 L CA -0.267 54.551 54.840 -0.037 0.000 0.831 304 L CB 0.458 42.549 42.059 0.054 0.000 1.159 304 L HN 0.910 nan 8.230 nan 0.000 0.442 305 T N -0.824 113.523 114.554 -0.345 0.000 2.926 305 T HA 0.796 5.146 4.350 0.000 0.000 0.289 305 T C -0.644 173.656 174.700 -0.666 0.000 1.054 305 T CA -0.713 61.181 62.100 -0.344 0.000 1.015 305 T CB 1.956 70.754 68.868 -0.116 0.000 1.167 305 T HN 0.185 nan 8.240 nan 0.000 0.526 306 F N -0.482 119.528 119.950 0.099 0.000 2.613 306 F HA 0.835 5.363 4.527 0.000 0.000 0.310 306 F C 0.043 175.872 175.800 0.048 0.000 1.085 306 F CA -0.947 57.102 58.000 0.082 0.000 0.945 306 F CB 2.289 41.310 39.000 0.035 0.000 1.298 306 F HN 1.090 nan 8.300 nan 0.000 0.455 307 A N 0.710 123.665 122.820 0.225 0.000 2.612 307 A HA 0.884 5.204 4.320 0.000 0.000 0.293 307 A C -1.750 175.891 177.584 0.096 0.000 1.075 307 A CA -0.630 51.484 52.037 0.128 0.000 0.680 307 A CB 1.066 20.120 19.000 0.090 0.000 1.279 307 A HN 1.245 nan 8.150 nan 0.000 0.411 308 A N 1.430 124.283 122.820 0.054 0.000 2.309 308 A HA 0.739 5.059 4.320 0.000 0.000 0.298 308 A C -2.532 175.058 177.584 0.011 0.000 1.165 308 A CA -1.365 50.681 52.037 0.015 0.000 0.821 308 A CB -0.470 18.517 19.000 -0.021 0.000 1.102 308 A HN 0.511 nan 8.150 nan 0.000 0.500 309 P HA 0.209 nan 4.420 nan 0.000 0.271 309 P C -0.966 176.307 177.300 -0.044 0.000 1.216 309 P CA 0.017 63.154 63.100 0.063 0.000 0.771 309 P CB 0.633 32.359 31.700 0.045 0.000 0.864 310 D N 1.702 122.162 120.400 0.101 0.000 2.317 310 D HA 0.082 4.722 4.640 0.000 0.000 0.234 310 D C 0.421 176.770 176.300 0.083 0.000 1.112 310 D CA -0.400 53.577 54.000 -0.040 0.000 0.840 310 D CB 0.377 41.169 40.800 -0.014 0.000 1.078 310 D HN 0.382 nan 8.370 nan 0.000 0.486 311 Y N 1.557 121.906 120.300 0.081 0.000 2.483 311 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 311 Y C 1.534 177.444 175.900 0.016 0.000 1.143 311 Y CA -0.005 58.133 58.100 0.063 0.000 1.289 311 Y CB 0.337 38.813 38.460 0.027 0.000 0.983 311 Y HN 0.383 nan 8.280 nan 0.000 0.556 312 D N -0.006 120.461 120.400 0.112 0.000 2.183 312 D HA -0.122 4.518 4.640 0.000 0.000 0.203 312 D C 2.083 178.364 176.300 -0.032 0.000 0.969 312 D CA 0.937 54.956 54.000 0.032 0.000 0.842 312 D CB -0.140 40.661 40.800 0.001 0.000 0.957 312 D HN 0.283 nan 8.370 nan 0.000 0.484 313 R N -0.717 119.723 120.500 -0.100 0.000 2.100 313 R HA -0.021 4.319 4.340 0.000 0.000 0.220 313 R C 0.190 176.224 176.300 -0.444 0.000 1.091 313 R CA 0.587 56.489 56.100 -0.330 0.000 0.986 313 R CB 0.202 30.183 30.300 -0.532 0.000 0.888 313 R HN 0.142 nan 8.270 nan 0.000 0.444 314 Y N -0.151 120.218 120.300 0.114 0.000 2.638 314 Y HA 0.357 4.907 4.550 0.000 0.000 0.367 314 Y C -1.993 173.955 175.900 0.080 0.000 1.001 314 Y CA -2.453 55.711 58.100 0.106 0.000 1.133 314 Y CB 1.564 40.100 38.460 0.126 0.000 1.199 314 Y HN 0.132 nan 8.280 nan 0.000 0.642 315 P HA -0.175 nan 4.420 nan 0.000 0.216 315 P C 1.257 178.547 177.300 -0.016 0.000 1.150 315 P CA 1.472 64.590 63.100 0.030 0.000 0.837 315 P CB 0.319 32.008 31.700 -0.019 0.000 0.786 316 C N -1.090 118.212 119.300 0.004 0.000 2.425 316 C HA -0.096 4.364 4.460 0.000 0.000 0.277 316 C C 2.671 177.639 174.990 -0.037 0.000 1.280 316 C CA 0.463 59.467 59.018 -0.022 0.000 1.744 316 C CB -1.868 25.865 27.740 -0.011 0.000 1.989 316 C HN 0.238 nan 8.230 nan 0.000 0.491 317 L N 0.825 122.046 121.223 -0.003 0.000 2.017 317 L HA -0.199 4.142 4.340 0.000 0.000 0.208 317 L C 2.679 179.402 176.870 -0.245 0.000 1.073 317 L CA 1.854 56.653 54.840 -0.068 0.000 0.745 317 L CB -0.606 41.473 42.059 0.033 0.000 0.894 317 L HN 0.393 nan 8.230 nan 0.000 0.432 318 K N -0.101 120.084 120.400 -0.359 0.000 2.057 318 K HA -0.189 4.132 4.320 0.000 0.000 0.207 318 K C 2.162 178.566 176.600 -0.326 0.000 1.049 318 K CA 1.163 57.096 56.287 -0.589 0.000 0.931 318 K CB -0.064 32.003 32.500 -0.722 0.000 0.714 318 K HN 0.319 nan 8.250 nan 0.000 0.440 319 L N 0.990 122.095 121.223 -0.196 0.000 2.042 319 L HA -0.135 4.205 4.340 0.000 0.000 0.210 319 L C 1.512 178.327 176.870 -0.093 0.000 1.076 319 L CA 0.677 55.446 54.840 -0.119 0.000 0.749 319 L CB -0.576 41.437 42.059 -0.076 0.000 0.893 319 L HN 0.248 nan 8.230 nan 0.000 0.432 323 A N 1.271 124.114 122.820 0.038 0.000 1.940 323 A HA -0.166 4.155 4.320 0.000 0.000 0.219 323 A C 1.870 179.512 177.584 0.097 0.000 1.176 323 A CA 1.587 53.657 52.037 0.055 0.000 0.631 323 A CB -0.775 18.257 19.000 0.053 0.000 0.814 323 A HN 0.292 nan 8.150 nan 0.000 0.446 324 F N 0.941 120.911 119.950 0.034 0.000 2.126 324 F HA -0.193 4.334 4.527 0.000 0.000 0.299 324 F C 2.183 177.988 175.800 0.008 0.000 1.096 324 F CA 2.101 60.124 58.000 0.040 0.000 1.255 324 F CB 0.041 39.079 39.000 0.064 0.000 0.997 324 F HN 0.216 nan 8.300 nan 0.000 0.479 325 E N -0.058 120.264 120.200 0.203 0.000 2.338 325 E HA -0.166 4.184 4.350 0.000 0.000 0.197 325 E C 1.939 178.542 176.600 0.006 0.000 1.007 325 E CA 0.686 57.149 56.400 0.106 0.000 0.849 325 E CB -0.357 29.404 29.700 0.102 0.000 0.774 325 E HN 0.584 nan 8.360 nan 0.000 0.506 326 Q N -0.303 119.491 119.800 -0.010 0.000 2.424 326 Q HA 0.186 4.526 4.340 0.000 0.000 0.204 326 Q C 0.945 176.917 176.000 -0.047 0.000 0.933 326 Q CA 0.659 56.450 55.803 -0.021 0.000 0.929 326 Q CB 0.963 29.697 28.738 -0.008 0.000 1.037 326 Q HN 0.218 nan 8.270 nan 0.000 0.511 327 G N 0.731 109.469 108.800 -0.102 0.000 2.592 327 G HA2 -0.246 3.714 3.960 0.000 0.000 0.684 327 G HA3 -0.246 3.714 3.960 0.000 0.000 0.684 327 G C 0.036 174.898 174.900 -0.063 0.000 1.291 327 G CA -0.271 44.773 45.100 -0.093 0.000 0.891 327 G HN 0.136 nan 8.290 nan 0.000 0.544 328 Q N -0.284 119.496 119.800 -0.033 0.000 2.291 328 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 328 Q C 3.013 178.992 176.000 -0.035 0.000 0.976 328 Q CA 2.045 57.827 55.803 -0.034 0.000 0.875 328 Q CB -0.160 28.530 28.738 -0.080 0.000 0.927 328 Q HN 0.977 nan 8.270 nan 0.000 0.450 329 A N 0.983 123.784 122.820 -0.031 0.000 1.898 329 A HA -0.072 4.248 4.320 0.000 0.000 0.216 329 A C 2.256 179.830 177.584 -0.017 0.000 1.181 329 A CA 1.477 53.499 52.037 -0.025 0.000 0.620 329 A CB -0.619 18.368 19.000 -0.022 0.000 0.819 329 A HN 0.386 nan 8.150 nan 0.000 0.442 330 A N -0.285 122.527 122.820 -0.013 0.000 1.897 330 A HA -0.043 4.278 4.320 0.000 0.000 0.215 330 A C 2.442 180.032 177.584 0.010 0.000 1.181 330 A CA 2.345 54.380 52.037 -0.004 0.000 0.620 330 A CB -1.309 17.689 19.000 -0.003 0.000 0.821 330 A HN 0.724 nan 8.150 nan 0.000 0.443 331 T N -3.303 111.263 114.554 0.020 0.000 2.821 331 T HA -0.116 4.234 4.350 0.000 0.000 0.267 331 T C 1.801 176.518 174.700 0.028 0.000 1.046 331 T CA 2.049 64.180 62.100 0.051 0.000 1.139 331 T CB -0.913 68.016 68.868 0.102 0.000 0.871 331 T HN 0.283 nan 8.240 nan 0.000 0.454 332 T N 2.078 116.632 114.554 0.001 0.000 2.737 332 T HA 0.152 4.502 4.350 0.000 0.000 0.265 332 T C 2.479 177.175 174.700 -0.007 0.000 1.038 332 T CA 1.245 63.336 62.100 -0.014 0.000 1.144 332 T CB -0.799 68.048 68.868 -0.035 0.000 0.866 332 T HN 0.597 nan 8.240 nan 0.000 0.434 333 A N 1.196 124.012 122.820 -0.006 0.000 1.930 333 A HA 0.064 4.385 4.320 0.000 0.000 0.217 333 A C 2.292 179.876 177.584 0.000 0.000 1.175 333 A CA 0.941 52.975 52.037 -0.004 0.000 0.627 333 A CB -0.793 18.203 19.000 -0.006 0.000 0.815 333 A HN 0.451 nan 8.150 nan 0.000 0.443 334 L N -0.213 121.013 121.223 0.006 0.000 1.994 334 L HA -0.222 4.118 4.340 0.000 0.000 0.208 334 L C 2.440 179.317 176.870 0.012 0.000 1.071 334 L CA 2.419 57.264 54.840 0.008 0.000 0.745 334 L CB -0.604 41.465 42.059 0.017 0.000 0.892 334 L HN 0.577 nan 8.230 nan 0.000 0.431 335 N N 0.099 118.810 118.700 0.019 0.000 2.061 335 N HA -0.204 4.536 4.740 0.000 0.000 0.193 335 N C 1.751 177.269 175.510 0.014 0.000 1.030 335 N CA 2.089 55.152 53.050 0.021 0.000 0.856 335 N CB -0.145 38.354 38.487 0.021 0.000 1.023 335 N HN 0.406 nan 8.380 nan 0.000 0.424 336 A N 0.358 123.182 122.820 0.007 0.000 1.858 336 A HA 0.048 4.368 4.320 0.000 0.000 0.216 336 A C 2.414 180.002 177.584 0.008 0.000 1.190 336 A CA 2.117 54.158 52.037 0.005 0.000 0.617 336 A CB -1.488 17.512 19.000 -0.000 0.000 0.827 336 A HN 0.474 nan 8.150 nan 0.000 0.443 337 A N 0.222 123.044 122.820 0.004 0.000 1.917 337 A HA -0.293 4.027 4.320 0.000 0.000 0.219 337 A C 1.966 179.554 177.584 0.006 0.000 1.182 337 A CA 2.406 54.445 52.037 0.002 0.000 0.633 337 A CB -0.927 18.071 19.000 -0.004 0.000 0.819 337 A HN 0.660 nan 8.150 nan 0.000 0.448 338 N N -0.321 118.383 118.700 0.006 0.000 2.223 338 N HA -0.158 4.582 4.740 0.000 0.000 0.185 338 N C 1.693 177.218 175.510 0.025 0.000 1.016 338 N CA 1.634 54.689 53.050 0.009 0.000 0.863 338 N CB -0.162 38.331 38.487 0.010 0.000 0.983 338 N HN 0.555 nan 8.380 nan 0.000 0.429 339 E N 0.060 120.276 120.200 0.027 0.000 2.051 339 E HA -0.159 4.191 4.350 0.000 0.000 0.192 339 E C 1.837 178.460 176.600 0.039 0.000 0.991 339 E CA 0.841 57.261 56.400 0.034 0.000 0.799 339 E CB -0.113 29.602 29.700 0.026 0.000 0.748 339 E HN 0.454 nan 8.360 nan 0.000 0.449 340 I N 1.542 122.130 120.570 0.030 0.000 2.202 340 I HA -0.204 3.966 4.170 0.000 0.000 0.242 340 I C 2.870 179.014 176.117 0.044 0.000 1.091 340 I CA 1.817 63.136 61.300 0.032 0.000 1.368 340 I CB -1.809 36.204 38.000 0.021 0.000 1.058 340 I HN 0.194 nan 8.210 nan 0.000 0.410 341 T N -0.828 113.749 114.554 0.037 0.000 2.777 341 T HA -0.077 4.273 4.350 0.000 0.000 0.266 341 T C 2.034 176.790 174.700 0.093 0.000 1.040 341 T CA 1.245 63.372 62.100 0.045 0.000 1.141 341 T CB -1.039 67.832 68.868 0.005 0.000 0.868 341 T HN 0.084 nan 8.240 nan 0.000 0.444 342 V N 2.416 122.385 119.914 0.091 0.000 2.343 342 V HA -0.094 4.026 4.120 0.000 0.000 0.247 342 V C 3.296 179.509 176.094 0.199 0.000 1.051 342 V CA 1.727 64.127 62.300 0.167 0.000 1.036 342 V CB -1.483 30.419 31.823 0.131 0.000 0.654 342 V HN 0.708 nan 8.190 nan 0.000 0.451 343 A N -0.104 122.788 122.820 0.120 0.000 1.933 343 A HA -0.123 4.197 4.320 0.000 0.000 0.218 343 A C 2.404 180.040 177.584 0.086 0.000 1.175 343 A CA 2.077 54.167 52.037 0.089 0.000 0.628 343 A CB -0.725 18.309 19.000 0.057 0.000 0.814 343 A HN 0.585 nan 8.150 nan 0.000 0.444 344 A N -1.256 121.624 122.820 0.101 0.000 1.930 344 A HA -0.024 4.297 4.320 0.000 0.000 0.217 344 A C 2.064 179.730 177.584 0.138 0.000 1.175 344 A CA 1.416 53.510 52.037 0.094 0.000 0.627 344 A CB -0.672 18.379 19.000 0.085 0.000 0.815 344 A HN 0.742 nan 8.150 nan 0.000 0.443 345 F N 0.484 120.460 119.950 0.044 0.000 2.146 345 F HA -0.108 4.419 4.527 0.000 0.000 0.298 345 F C 1.830 177.677 175.800 0.078 0.000 1.096 345 F CA 1.552 59.594 58.000 0.070 0.000 1.275 345 F CB -0.125 38.934 39.000 0.098 0.000 1.008 345 F HN 0.129 nan 8.300 nan 0.000 0.480 346 L N 0.389 121.538 121.223 -0.125 0.000 2.131 346 L HA -0.177 4.163 4.340 0.000 0.000 0.210 346 L C 2.523 179.288 176.870 -0.175 0.000 1.092 346 L CA 1.061 55.762 54.840 -0.232 0.000 0.759 346 L CB -0.960 41.077 42.059 -0.038 0.000 0.903 346 L HN 0.275 nan 8.230 nan 0.000 0.435 347 A N -1.151 121.620 122.820 -0.082 0.000 2.259 347 A HA -0.015 4.306 4.320 0.000 0.000 0.208 347 A C 0.965 178.515 177.584 -0.057 0.000 1.201 347 A CA -0.074 51.932 52.037 -0.051 0.000 0.824 347 A CB -0.246 18.747 19.000 -0.011 0.000 0.838 347 A HN 0.556 nan 8.150 nan 0.000 0.485 348 Q N -1.360 118.379 119.800 -0.102 0.000 2.475 348 Q HA -0.290 4.050 4.340 0.000 0.000 0.280 348 Q C 0.502 176.506 176.000 0.007 0.000 1.234 348 Q CA 1.153 56.916 55.803 -0.066 0.000 0.873 348 Q CB -1.959 26.736 28.738 -0.071 0.000 1.256 348 Q HN 0.897 nan 8.270 nan 0.000 0.475 349 Q N -0.182 119.639 119.800 0.035 0.000 2.376 349 Q HA 0.226 4.567 4.340 0.000 0.000 0.206 349 Q C 1.185 177.229 176.000 0.072 0.000 0.921 349 Q CA 1.034 56.864 55.803 0.045 0.000 0.911 349 Q CB 0.490 29.252 28.738 0.040 0.000 1.032 349 Q HN 0.681 nan 8.270 nan 0.000 0.510 350 I N -3.245 117.399 120.570 0.124 0.000 3.191 350 I HA 0.507 4.677 4.170 0.000 0.000 0.313 350 I C -0.983 175.285 176.117 0.252 0.000 1.193 350 I CA -1.584 59.801 61.300 0.143 0.000 0.968 350 I CB 2.023 40.090 38.000 0.113 0.000 1.262 350 I HN -0.251 nan 8.210 nan 0.000 0.456 351 R N 0.927 121.537 120.500 0.184 0.000 2.560 351 R HA 0.289 4.629 4.340 0.000 0.000 0.270 351 R C 0.471 176.849 176.300 0.131 0.000 1.074 351 R CA -0.320 55.912 56.100 0.219 0.000 1.140 351 R CB 0.742 31.107 30.300 0.108 0.000 1.073 351 R HN 0.720 nan 8.270 nan 0.000 0.527 352 F N 1.346 121.232 119.950 -0.107 0.000 2.120 352 F HA -0.264 4.263 4.527 0.000 0.000 0.300 352 F C 2.145 177.738 175.800 -0.345 0.000 1.095 352 F CA 2.169 59.785 58.000 -0.640 0.000 1.249 352 F CB -0.062 38.660 39.000 -0.463 0.000 0.995 352 F HN 0.612 nan 8.300 nan 0.000 0.480 353 T N -3.121 111.306 114.554 -0.212 0.000 3.072 353 T HA -0.104 4.247 4.350 0.000 0.000 0.266 353 T C 1.366 175.942 174.700 -0.208 0.000 1.127 353 T CA 1.020 62.975 62.100 -0.241 0.000 1.107 353 T CB -0.485 68.338 68.868 -0.076 0.000 0.910 353 T HN 0.234 nan 8.240 nan 0.000 0.513 354 D N 1.044 121.351 120.400 -0.155 0.000 2.312 354 D HA 0.145 4.786 4.640 0.000 0.000 0.211 354 D C 1.868 178.091 176.300 -0.129 0.000 0.964 354 D CA 0.266 54.209 54.000 -0.096 0.000 0.877 354 D CB -0.135 40.652 40.800 -0.022 0.000 0.924 354 D HN 0.455 nan 8.370 nan 0.000 0.515 355 I N 1.200 121.629 120.570 -0.235 0.000 2.113 355 I HA -0.277 3.893 4.170 0.000 0.000 0.238 355 I C 2.515 178.527 176.117 -0.176 0.000 1.070 355 I CA 1.230 62.398 61.300 -0.220 0.000 1.332 355 I CB -0.269 37.508 38.000 -0.372 0.000 1.044 355 I HN -0.063 nan 8.210 nan 0.000 0.402 356 A N 0.634 123.323 122.820 -0.220 0.000 1.902 356 A HA -0.160 4.161 4.320 0.000 0.000 0.217 356 A C 2.518 180.042 177.584 -0.100 0.000 1.181 356 A CA 1.900 53.849 52.037 -0.145 0.000 0.623 356 A CB -0.889 18.022 19.000 -0.148 0.000 0.818 356 A HN 0.466 nan 8.150 nan 0.000 0.443 357 A N -0.602 122.157 122.820 -0.101 0.000 1.858 357 A HA -0.033 4.287 4.320 0.000 0.000 0.216 357 A C 2.013 179.567 177.584 -0.051 0.000 1.190 357 A CA 1.798 53.794 52.037 -0.067 0.000 0.617 357 A CB -0.588 18.376 19.000 -0.061 0.000 0.827 357 A HN 0.401 nan 8.150 nan 0.000 0.443 358 L N 0.331 121.523 121.223 -0.051 0.000 2.093 358 L HA -0.103 4.238 4.340 0.000 0.000 0.208 358 L C 2.089 178.939 176.870 -0.032 0.000 1.085 358 L CA 1.454 56.275 54.840 -0.033 0.000 0.755 358 L CB -1.004 41.041 42.059 -0.024 0.000 0.904 358 L HN 0.327 nan 8.230 nan 0.000 0.435 359 N N -0.457 118.218 118.700 -0.043 0.000 2.069 359 N HA -0.199 4.541 4.740 0.000 0.000 0.191 359 N C 1.807 177.298 175.510 -0.031 0.000 1.031 359 N CA 1.245 54.274 53.050 -0.035 0.000 0.852 359 N CB -0.512 37.949 38.487 -0.044 0.000 1.018 359 N HN 0.191 nan 8.380 nan 0.000 0.423 360 L N 0.652 121.852 121.223 -0.038 0.000 2.017 360 L HA -0.050 4.290 4.340 0.000 0.000 0.208 360 L C 2.299 179.154 176.870 -0.025 0.000 1.073 360 L CA 1.681 56.501 54.840 -0.033 0.000 0.745 360 L CB -1.276 40.760 42.059 -0.038 0.000 0.894 360 L HN 0.085 nan 8.230 nan 0.000 0.432 361 S N -1.090 114.596 115.700 -0.024 0.000 2.370 361 S HA -0.165 4.306 4.470 0.000 0.000 0.226 361 S C 2.119 176.711 174.600 -0.014 0.000 1.033 361 S CA 1.813 60.002 58.200 -0.018 0.000 1.011 361 S CB -0.718 62.472 63.200 -0.017 0.000 0.852 361 S HN 0.530 nan 8.310 nan 0.000 0.457 362 V N -0.167 119.738 119.914 -0.014 0.000 2.427 362 V HA -0.010 4.110 4.120 0.000 0.000 0.248 362 V C 2.196 178.284 176.094 -0.010 0.000 1.051 362 V CA 1.464 63.758 62.300 -0.010 0.000 1.048 362 V CB -0.927 30.891 31.823 -0.009 0.000 0.666 362 V HN 0.381 nan 8.190 nan 0.000 0.456 363 L N 0.869 122.084 121.223 -0.013 0.000 2.046 363 L HA -0.108 4.232 4.340 0.000 0.000 0.208 363 L C 2.747 179.610 176.870 -0.011 0.000 1.077 363 L CA 2.264 57.097 54.840 -0.012 0.000 0.747 363 L CB -1.022 41.029 42.059 -0.014 0.000 0.896 363 L HN 0.427 nan 8.230 nan 0.000 0.432 364 E N -0.953 119.239 120.200 -0.013 0.000 2.204 364 E HA -0.134 4.217 4.350 0.000 0.000 0.195 364 E C 0.691 177.286 176.600 -0.009 0.000 0.990 364 E CA 0.693 57.087 56.400 -0.011 0.000 0.821 364 E CB 0.123 29.816 29.700 -0.012 0.000 0.750 364 E HN 0.449 nan 8.360 nan 0.000 0.477 370 E N 2.445 122.633 120.200 -0.019 0.000 1.357 370 E HA -0.159 4.191 4.350 0.000 0.000 0.313 370 E C -2.187 174.398 176.600 -0.026 0.000 1.457 370 E CA 0.471 56.858 56.400 -0.023 0.000 1.143 370 E CB -0.103 29.588 29.700 -0.015 0.000 0.669 370 E HN 0.229 nan 8.360 nan 0.000 0.334 371 P HA 0.015 nan 4.420 nan 0.000 0.272 371 P C -0.102 177.176 177.300 -0.037 0.000 1.223 371 P CA -0.163 62.915 63.100 -0.036 0.000 0.784 371 P CB 1.014 32.686 31.700 -0.047 0.000 0.923 372 Q N -0.144 119.639 119.800 -0.028 0.000 2.280 372 Q HA 0.170 4.511 4.340 0.000 0.000 0.228 372 Q C 0.237 176.225 176.000 -0.021 0.000 0.857 372 Q CA 0.464 56.253 55.803 -0.024 0.000 0.939 372 Q CB -0.094 28.635 28.738 -0.016 0.000 1.114 372 Q HN 0.695 nan 8.270 nan 0.000 0.514 373 C N -3.890 115.398 119.300 -0.019 0.000 3.332 373 C HA 0.604 5.064 4.460 0.000 0.000 0.329 373 C C 1.763 176.749 174.990 -0.006 0.000 1.434 373 C CA -0.485 58.530 59.018 -0.006 0.000 1.314 373 C CB 0.406 28.144 27.740 -0.003 0.000 1.664 373 C HN 0.064 nan 8.230 nan 0.000 0.457 374 V N -1.226 118.700 119.914 0.020 0.000 2.490 374 V HA -0.129 3.991 4.120 0.000 0.000 0.250 374 V C 1.682 177.775 176.094 -0.002 0.000 1.061 374 V CA 2.833 65.143 62.300 0.017 0.000 1.064 374 V CB -1.096 30.770 31.823 0.072 0.000 0.670 374 V HN 1.038 nan 8.190 nan 0.000 0.461 375 D N 0.589 120.989 120.400 -0.000 0.000 2.178 375 D HA -0.197 4.443 4.640 0.000 0.000 0.201 375 D C 1.719 178.011 176.300 -0.012 0.000 0.980 375 D CA 1.542 55.539 54.000 -0.005 0.000 0.842 375 D CB -0.106 40.691 40.800 -0.004 0.000 0.948 375 D HN 0.511 nan 8.370 nan 0.000 0.472 376 D N -0.459 119.931 120.400 -0.016 0.000 2.097 376 D HA -0.142 4.498 4.640 0.000 0.000 0.197 376 D C 2.340 178.624 176.300 -0.027 0.000 0.984 376 D CA 1.412 55.400 54.000 -0.020 0.000 0.826 376 D CB -0.510 40.276 40.800 -0.023 0.000 0.973 376 D HN 0.318 nan 8.370 nan 0.000 0.460 377 V N -0.469 119.422 119.914 -0.038 0.000 2.515 377 V HA -0.154 3.967 4.120 0.000 0.000 0.250 377 V C 2.094 178.165 176.094 -0.038 0.000 1.058 377 V CA 1.085 63.356 62.300 -0.049 0.000 1.064 377 V CB -0.528 31.245 31.823 -0.082 0.000 0.675 377 V HN 0.013 nan 8.190 nan 0.000 0.461 378 L N 1.263 122.469 121.223 -0.029 0.000 2.083 378 L HA -0.078 4.262 4.340 0.000 0.000 0.209 378 L C 2.937 179.797 176.870 -0.016 0.000 1.083 378 L CA 2.315 57.143 54.840 -0.020 0.000 0.752 378 L CB -1.335 40.716 42.059 -0.012 0.000 0.899 378 L HN 0.627 nan 8.230 nan 0.000 0.433 379 S N -1.326 114.364 115.700 -0.016 0.000 2.371 379 S HA -0.107 4.363 4.470 0.000 0.000 0.224 379 S C 2.066 176.658 174.600 -0.014 0.000 1.029 379 S CA 1.250 59.442 58.200 -0.013 0.000 0.978 379 S CB -0.146 63.047 63.200 -0.012 0.000 0.833 379 S HN 0.178 nan 8.310 nan 0.000 0.466 380 V N 1.860 121.763 119.914 -0.018 0.000 2.358 380 V HA -0.140 3.980 4.120 0.000 0.000 0.246 380 V C 2.325 178.410 176.094 -0.015 0.000 1.047 380 V CA 2.258 64.548 62.300 -0.018 0.000 1.035 380 V CB -0.992 30.817 31.823 -0.023 0.000 0.658 380 V HN 0.629 nan 8.190 nan 0.000 0.452 381 D N 0.389 120.778 120.400 -0.018 0.000 2.092 381 D HA -0.202 4.439 4.640 0.000 0.000 0.193 381 D C 2.138 178.433 176.300 -0.009 0.000 0.994 381 D CA 1.755 55.746 54.000 -0.014 0.000 0.828 381 D CB -0.201 40.588 40.800 -0.017 0.000 0.963 381 D HN 0.360 nan 8.370 nan 0.000 0.450 382 A N -0.030 122.785 122.820 -0.008 0.000 1.908 382 A HA -0.254 4.066 4.320 0.000 0.000 0.218 382 A C 2.122 179.704 177.584 -0.004 0.000 1.181 382 A CA 2.087 54.121 52.037 -0.005 0.000 0.627 382 A CB -1.083 17.914 19.000 -0.005 0.000 0.818 382 A HN 0.411 nan 8.150 nan 0.000 0.445 383 N N -0.063 118.633 118.700 -0.006 0.000 2.142 383 N HA -0.038 4.702 4.740 0.000 0.000 0.186 383 N C 1.725 177.232 175.510 -0.004 0.000 1.023 383 N CA 1.817 54.864 53.050 -0.005 0.000 0.852 383 N CB -0.350 38.133 38.487 -0.007 0.000 0.998 383 N HN 0.343 nan 8.380 nan 0.000 0.424 384 A N 0.541 123.358 122.820 -0.005 0.000 1.933 384 A HA -0.081 4.239 4.320 0.000 0.000 0.218 384 A C 2.220 179.803 177.584 -0.001 0.000 1.175 384 A CA 1.132 53.167 52.037 -0.004 0.000 0.628 384 A CB -0.490 18.506 19.000 -0.005 0.000 0.814 384 A HN 0.330 nan 8.150 nan 0.000 0.444 385 R N -0.634 119.866 120.500 -0.000 0.000 2.081 385 R HA -0.111 4.229 4.340 0.000 0.000 0.235 385 R C 2.132 178.434 176.300 0.003 0.000 1.131 385 R CA 1.369 57.471 56.100 0.003 0.000 0.960 385 R CB -0.219 30.083 30.300 0.004 0.000 0.856 385 R HN 0.452 nan 8.270 nan 0.000 0.436 386 E N 0.281 120.482 120.200 0.002 0.000 2.051 386 E HA -0.135 4.216 4.350 0.000 0.000 0.192 386 E C 2.136 178.736 176.600 0.002 0.000 0.991 386 E CA 1.076 57.477 56.400 0.002 0.000 0.799 386 E CB -0.202 29.498 29.700 0.000 0.000 0.748 386 E HN 0.104 nan 8.360 nan 0.000 0.449 387 V N 1.582 121.496 119.914 -0.000 0.000 2.332 387 V HA -0.276 3.844 4.120 0.000 0.000 0.248 387 V C 2.454 178.548 176.094 0.000 0.000 1.055 387 V CA 1.827 64.127 62.300 -0.001 0.000 1.038 387 V CB -0.921 30.900 31.823 -0.003 0.000 0.651 387 V HN 0.247 nan 8.190 nan 0.000 0.450 388 A N 0.036 122.857 122.820 0.001 0.000 1.877 388 A HA -0.241 4.080 4.320 0.000 0.000 0.216 388 A C 2.380 179.968 177.584 0.007 0.000 1.186 388 A CA 1.949 53.988 52.037 0.003 0.000 0.620 388 A CB -0.524 18.479 19.000 0.005 0.000 0.822 388 A HN 0.504 nan 8.150 nan 0.000 0.443 389 R N -0.190 120.315 120.500 0.008 0.000 2.091 389 R HA -0.135 4.205 4.340 0.000 0.000 0.238 389 R C 2.193 178.498 176.300 0.009 0.000 1.136 389 R CA 1.766 57.872 56.100 0.010 0.000 0.959 389 R CB -0.288 30.017 30.300 0.009 0.000 0.856 389 R HN 0.526 nan 8.270 nan 0.000 0.437 390 K N 0.209 120.613 120.400 0.006 0.000 2.097 390 K HA -0.113 4.207 4.320 0.000 0.000 0.205 390 K C 1.936 178.538 176.600 0.005 0.000 1.050 390 K CA 0.879 57.169 56.287 0.005 0.000 0.938 390 K CB 0.060 32.562 32.500 0.003 0.000 0.718 390 K HN 0.140 nan 8.250 nan 0.000 0.442 391 E N 0.870 121.072 120.200 0.004 0.000 2.106 391 E HA -0.069 4.281 4.350 0.000 0.000 0.192 391 E C 1.201 177.805 176.600 0.007 0.000 0.984 391 E CA 0.478 56.880 56.400 0.003 0.000 0.806 391 E CB -0.199 29.501 29.700 -0.000 0.000 0.750 391 E HN -0.001 nan 8.360 nan 0.000 0.458 395 L N 1.738 122.966 121.223 0.009 0.000 2.156 395 L HA 0.351 4.691 4.340 0.000 0.000 0.208 395 L C 1.158 178.038 176.870 0.016 0.000 1.095 395 L CA 2.192 57.039 54.840 0.011 0.000 0.770 395 L CB -0.046 42.020 42.059 0.012 0.000 0.914 395 L HN 0.330 nan 8.230 nan 0.000 0.439 396 A N -1.818 121.013 122.820 0.018 0.000 3.105 396 A HA 0.500 4.820 4.320 0.000 0.000 0.272 396 A C 1.122 178.715 177.584 0.014 0.000 1.466 396 A CA 0.571 52.620 52.037 0.020 0.000 1.101 396 A CB -0.699 18.315 19.000 0.024 0.000 1.065 396 A HN 0.550 nan 8.150 nan 0.000 0.643 397 S N -3.250 112.457 115.700 0.011 0.000 3.294 397 S HA -0.023 4.447 4.470 0.000 0.000 0.195 397 S C 1.337 175.942 174.600 0.007 0.000 0.943 397 S CA 0.825 59.031 58.200 0.009 0.000 1.266 397 S CB -0.474 62.731 63.200 0.008 0.000 1.152 397 S HN 0.276 nan 8.310 nan 0.000 0.386 398 S N 2.494 118.198 115.700 0.007 0.000 2.431 398 S HA 0.737 5.207 4.470 0.000 0.000 0.210 398 S C 1.206 175.809 174.600 0.005 0.000 1.013 398 S CA 0.421 58.624 58.200 0.005 0.000 0.920 398 S CB -0.531 62.671 63.200 0.004 0.000 0.882 398 S HN 0.966 nan 8.310 nan 0.000 0.567 399 A N 0.000 122.823 122.820 0.006 0.000 2.254 399 A HA 0.000 4.320 4.320 0.000 0.000 0.244 399 A CA 0.000 52.040 52.037 0.005 0.000 0.836 399 A CB 0.000 19.002 19.000 0.004 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486