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 2j55_1_H DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.587 176.600 -0.022 0.000 1.382 5 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 5 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 6 A N 2.120 124.926 122.820 -0.023 0.000 1.632 6 A HA 0.031 4.350 4.320 -0.000 0.000 0.468 6 A C -0.808 176.762 177.584 -0.024 0.000 0.151 6 A CA -0.689 51.337 52.037 -0.019 0.000 0.365 6 A CB -0.850 18.143 19.000 -0.012 0.000 2.623 6 A HN 0.535 nan 8.150 nan 0.000 0.447 7 E N 1.811 121.997 120.200 -0.023 0.000 2.373 7 E HA 0.415 4.765 4.350 -0.000 0.000 0.267 7 E C 1.201 177.785 176.600 -0.026 0.000 1.032 7 E CA 0.525 56.908 56.400 -0.029 0.000 0.889 7 E CB 0.780 30.465 29.700 -0.025 0.000 0.984 7 E HN 0.914 nan 8.360 nan 0.000 0.425 8 T N -0.154 114.378 114.554 -0.036 0.000 2.788 8 T HA -0.011 4.339 4.350 -0.000 0.000 0.287 8 T C 1.122 175.807 174.700 -0.025 0.000 1.007 8 T CA -0.486 61.596 62.100 -0.030 0.000 1.005 8 T CB 1.438 70.278 68.868 -0.048 0.000 1.012 8 T HN 0.544 nan 8.240 nan 0.000 0.530 9 Q N 1.140 120.929 119.800 -0.018 0.000 2.030 9 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 9 Q C 2.513 178.499 176.000 -0.023 0.000 0.986 9 Q CA 2.360 58.152 55.803 -0.018 0.000 0.843 9 Q CB -1.095 27.634 28.738 -0.016 0.000 0.904 9 Q HN 0.940 nan 8.270 nan 0.000 0.420 10 A N 0.363 123.166 122.820 -0.028 0.000 1.903 10 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 10 A C 2.047 179.612 177.584 -0.031 0.000 1.191 10 A CA 2.102 54.120 52.037 -0.031 0.000 0.638 10 A CB -0.957 18.021 19.000 -0.037 0.000 0.823 10 A HN 0.630 nan 8.150 nan 0.000 0.451 11 Q N -0.873 118.906 119.800 -0.036 0.000 2.045 11 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 11 Q C 2.144 178.128 176.000 -0.026 0.000 0.991 11 Q CA 2.010 57.792 55.803 -0.035 0.000 0.851 11 Q CB -0.257 28.457 28.738 -0.040 0.000 0.911 11 Q HN 0.819 nan 8.270 nan 0.000 0.418 12 E N -0.358 119.828 120.200 -0.023 0.000 2.038 12 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 12 E C 2.128 178.718 176.600 -0.017 0.000 1.000 12 E CA 1.716 58.105 56.400 -0.018 0.000 0.803 12 E CB -0.254 29.436 29.700 -0.016 0.000 0.750 12 E HN 0.383 nan 8.360 nan 0.000 0.448 13 T N -0.185 114.358 114.554 -0.018 0.000 2.821 13 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 13 T C 1.883 176.573 174.700 -0.016 0.000 1.046 13 T CA 1.554 63.644 62.100 -0.016 0.000 1.139 13 T CB -0.058 68.800 68.868 -0.016 0.000 0.871 13 T HN 0.097 nan 8.240 nan 0.000 0.454 14 Q N 0.329 120.118 119.800 -0.019 0.000 2.046 14 Q HA 0.103 4.443 4.340 -0.000 0.000 0.200 14 Q C 2.744 178.734 176.000 -0.016 0.000 0.975 14 Q CA 1.499 57.291 55.803 -0.019 0.000 0.836 14 Q CB -0.766 27.959 28.738 -0.022 0.000 0.896 14 Q HN 0.672 nan 8.270 nan 0.000 0.428 15 G N 0.759 109.549 108.800 -0.017 0.000 2.469 15 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 15 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 15 G C 1.235 176.128 174.900 -0.012 0.000 1.136 15 G CA 0.943 46.034 45.100 -0.015 0.000 0.759 15 G HN 0.313 nan 8.290 nan 0.000 0.562 16 Q N 0.082 119.875 119.800 -0.012 0.000 2.049 16 Q HA 0.163 4.503 4.340 -0.000 0.000 0.198 16 Q C 3.007 179.001 176.000 -0.010 0.000 0.971 16 Q CA 1.101 56.898 55.803 -0.011 0.000 0.833 16 Q CB -0.243 28.488 28.738 -0.010 0.000 0.896 16 Q HN 0.450 nan 8.270 nan 0.000 0.434 17 A N 1.140 123.954 122.820 -0.010 0.000 1.972 17 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 17 A C 2.258 179.836 177.584 -0.009 0.000 1.169 17 A CA 1.504 53.535 52.037 -0.009 0.000 0.635 17 A CB -0.691 18.303 19.000 -0.010 0.000 0.810 17 A HN 0.384 nan 8.150 nan 0.000 0.446 18 A N -0.068 122.746 122.820 -0.010 0.000 1.873 18 A HA 0.200 4.520 4.320 -0.000 0.000 0.215 18 A C 2.502 180.082 177.584 -0.008 0.000 1.186 18 A CA 1.921 53.953 52.037 -0.009 0.000 0.616 18 A CB -1.006 17.988 19.000 -0.010 0.000 0.823 18 A HN 1.024 nan 8.150 nan 0.000 0.442 19 A N -0.151 122.664 122.820 -0.008 0.000 1.933 19 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 19 A C 2.243 179.823 177.584 -0.006 0.000 1.175 19 A CA 1.500 53.533 52.037 -0.007 0.000 0.628 19 A CB -0.439 18.557 19.000 -0.007 0.000 0.814 19 A HN 0.564 nan 8.150 nan 0.000 0.444 20 R N -0.483 120.013 120.500 -0.006 0.000 2.066 20 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 20 R C 2.542 178.839 176.300 -0.005 0.000 1.131 20 R CA 1.178 57.275 56.100 -0.006 0.000 0.955 20 R CB -0.540 29.756 30.300 -0.006 0.000 0.851 20 R HN 0.489 nan 8.270 nan 0.000 0.432 21 A N 1.501 124.317 122.820 -0.005 0.000 1.892 21 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 21 A C 2.383 179.964 177.584 -0.004 0.000 1.188 21 A CA 1.982 54.016 52.037 -0.005 0.000 0.631 21 A CB -0.720 18.277 19.000 -0.005 0.000 0.822 21 A HN 0.425 nan 8.150 nan 0.000 0.447 22 A N -0.655 122.162 122.820 -0.005 0.000 1.968 22 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 22 A C 2.439 180.021 177.584 -0.004 0.000 1.169 22 A CA 1.697 53.731 52.037 -0.004 0.000 0.638 22 A CB -0.813 18.184 19.000 -0.004 0.000 0.812 22 A HN 1.005 nan 8.150 nan 0.000 0.446 23 A N 0.099 122.917 122.820 -0.004 0.000 1.898 23 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 23 A C 2.494 180.076 177.584 -0.003 0.000 1.181 23 A CA 1.910 53.945 52.037 -0.003 0.000 0.620 23 A CB -0.999 17.999 19.000 -0.004 0.000 0.819 23 A HN 0.976 nan 8.150 nan 0.000 0.442 24 A N 0.262 123.080 122.820 -0.003 0.000 1.883 24 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 24 A C 1.796 179.379 177.584 -0.002 0.000 1.186 24 A CA 1.949 53.984 52.037 -0.003 0.000 0.624 24 A CB -0.700 18.299 19.000 -0.003 0.000 0.822 24 A HN 0.478 nan 8.150 nan 0.000 0.444 25 D N -0.361 120.037 120.400 -0.002 0.000 2.106 25 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 25 D C 1.879 178.177 176.300 -0.002 0.000 0.997 25 D CA 1.654 55.653 54.000 -0.002 0.000 0.834 25 D CB -0.589 40.210 40.800 -0.002 0.000 0.956 25 D HN 0.348 nan 8.370 nan 0.000 0.448 26 L N 1.038 122.259 121.223 -0.002 0.000 2.012 26 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 26 L C 2.161 179.030 176.870 -0.002 0.000 1.073 26 L CA 2.141 56.980 54.840 -0.002 0.000 0.748 26 L CB -0.890 41.168 42.059 -0.002 0.000 0.891 26 L HN -0.003 nan 8.230 nan 0.000 0.431 27 A N -0.554 122.265 122.820 -0.002 0.000 1.972 27 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 27 A C 2.218 179.801 177.584 -0.001 0.000 1.169 27 A CA 1.410 53.446 52.037 -0.002 0.000 0.635 27 A CB -1.083 17.916 19.000 -0.002 0.000 0.810 27 A HN 0.577 nan 8.150 nan 0.000 0.446 28 A N -0.966 121.853 122.820 -0.001 0.000 2.261 28 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 28 A C 1.682 179.266 177.584 -0.001 0.000 1.223 28 A CA 0.957 52.993 52.037 -0.001 0.000 0.833 28 A CB -1.399 17.601 19.000 -0.001 0.000 0.830 28 A HN 1.780 nan 8.150 nan 0.000 0.483 29 G N -0.039 108.760 108.800 -0.001 0.000 2.379 29 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.297 29 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.297 29 G C -0.008 174.892 174.900 -0.001 0.000 1.004 29 G CA 0.392 45.492 45.100 -0.001 0.000 0.921 29 G HN 0.637 nan 8.290 nan 0.000 0.511 30 Q N 0.953 120.752 119.800 -0.001 0.000 2.323 30 Q HA 0.207 4.547 4.340 -0.000 0.000 0.257 30 Q C -0.121 175.878 176.000 -0.001 0.000 1.022 30 Q CA -0.306 55.497 55.803 -0.001 0.000 0.919 30 Q CB 1.015 29.752 28.738 -0.001 0.000 1.220 30 Q HN 0.389 nan 8.270 nan 0.000 0.427 31 D N 2.544 122.943 120.400 -0.000 0.000 2.493 31 D HA -0.009 4.630 4.640 -0.000 0.000 0.240 31 D C -0.314 175.986 176.300 -0.001 0.000 1.142 31 D CA 0.281 54.281 54.000 -0.000 0.000 0.872 31 D CB 0.607 41.407 40.800 -0.000 0.000 1.173 31 D HN 0.226 nan 8.370 nan 0.000 0.467 32 D N 2.407 122.806 120.400 -0.001 0.000 2.451 32 D HA -0.020 4.619 4.640 -0.000 0.000 0.254 32 D C 0.276 176.576 176.300 -0.000 0.000 1.204 32 D CA 0.531 54.530 54.000 -0.001 0.000 0.896 32 D CB 0.452 41.251 40.800 -0.001 0.000 1.136 32 D HN 0.219 nan 8.370 nan 0.000 0.499 33 E N 3.128 123.328 120.200 -0.000 0.000 2.751 33 E HA 0.239 4.589 4.350 -0.000 0.000 0.219 33 E C -2.065 174.535 176.600 0.000 0.000 1.060 33 E CA -1.650 54.750 56.400 0.000 0.000 0.893 33 E CB 0.404 30.105 29.700 0.001 0.000 1.300 33 E HN 0.212 nan 8.360 nan 0.000 0.433 34 P HA -0.029 nan 4.420 nan 0.000 0.264 34 P C 0.135 177.436 177.300 0.001 0.000 1.183 34 P CA 0.467 63.568 63.100 0.000 0.000 0.763 34 P CB 0.616 32.316 31.700 0.000 0.000 0.807 35 R N 1.430 121.930 120.500 0.001 0.000 2.870 35 R HA 0.667 5.007 4.340 -0.000 0.000 0.262 35 R C -1.198 175.103 176.300 0.002 0.000 1.112 35 R CA -1.066 55.035 56.100 0.002 0.000 0.976 35 R CB 0.848 31.149 30.300 0.002 0.000 1.261 35 R HN 0.191 nan 8.270 nan 0.000 0.453 36 I N 2.122 122.694 120.570 0.003 0.000 2.339 36 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 36 I C 0.133 176.251 176.117 0.003 0.000 0.994 36 I CA -0.872 60.430 61.300 0.003 0.000 1.191 36 I CB 1.543 39.546 38.000 0.006 0.000 1.343 36 I HN 0.307 nan 8.210 nan 0.000 0.458 37 L N 5.874 127.097 121.223 0.001 0.000 2.464 37 L HA 0.263 4.603 4.340 -0.000 0.000 0.264 37 L C 0.424 177.296 176.870 0.003 0.000 1.199 37 L CA -0.257 54.583 54.840 0.000 0.000 0.818 37 L CB 0.272 42.329 42.059 -0.004 0.000 1.102 37 L HN 0.577 nan 8.230 nan 0.000 0.473 38 E N 0.490 120.693 120.200 0.004 0.000 2.214 38 E HA 0.488 4.837 4.350 -0.000 0.000 0.274 38 E C -0.550 176.050 176.600 0.001 0.000 0.977 38 E CA -0.814 55.591 56.400 0.007 0.000 0.827 38 E CB 1.850 31.558 29.700 0.012 0.000 1.130 38 E HN 0.668 nan 8.360 nan 0.000 0.394 39 A N 3.693 126.512 122.820 -0.001 0.000 2.386 39 A HA 0.305 4.625 4.320 -0.000 0.000 0.248 39 A C -2.039 175.543 177.584 -0.004 0.000 1.082 39 A CA -1.080 50.951 52.037 -0.010 0.000 0.789 39 A CB -0.376 18.612 19.000 -0.019 0.000 1.025 39 A HN 0.375 nan 8.150 nan 0.000 0.490 40 P HA 0.237 nan 4.420 nan 0.000 0.269 40 P C -0.030 177.271 177.300 0.002 0.000 1.217 40 P CA 0.203 63.300 63.100 -0.005 0.000 0.783 40 P CB 0.302 31.994 31.700 -0.012 0.000 0.898 41 A N 3.535 126.362 122.820 0.010 0.000 2.565 41 A HA 0.223 4.543 4.320 -0.000 0.000 0.237 41 A C -1.838 175.758 177.584 0.019 0.000 1.053 41 A CA -0.681 51.368 52.037 0.020 0.000 0.755 41 A CB -1.715 17.298 19.000 0.022 0.000 0.980 41 A HN 0.422 nan 8.150 nan 0.000 0.506 42 P HA 0.161 nan 4.420 nan 0.000 0.263 42 P C -0.780 176.538 177.300 0.030 0.000 1.175 42 P CA 0.521 63.645 63.100 0.039 0.000 0.761 42 P CB 0.482 32.222 31.700 0.066 0.000 0.794 43 D N 0.733 121.148 120.400 0.025 0.000 2.652 43 D HA 0.426 5.066 4.640 -0.000 0.000 0.285 43 D C 0.565 176.887 176.300 0.038 0.000 1.173 43 D CA -0.921 53.095 54.000 0.027 0.000 0.981 43 D CB 0.163 40.975 40.800 0.019 0.000 1.440 43 D HN 0.133 nan 8.370 nan 0.000 0.485 44 A N -0.437 122.408 122.820 0.041 0.000 2.019 44 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 44 A C 1.723 179.356 177.584 0.082 0.000 1.164 44 A CA 1.024 53.094 52.037 0.056 0.000 0.644 44 A CB -0.543 18.486 19.000 0.048 0.000 0.805 44 A HN 0.472 nan 8.150 nan 0.000 0.449 45 R N -1.011 119.531 120.500 0.071 0.000 2.334 45 R HA 0.119 4.459 4.340 -0.000 0.000 0.216 45 R C 0.670 177.014 176.300 0.072 0.000 0.905 45 R CA -0.305 55.859 56.100 0.106 0.000 1.064 45 R CB 0.068 30.416 30.300 0.080 0.000 1.046 45 R HN 0.379 nan 8.270 nan 0.000 0.508 46 R N 1.732 122.237 120.500 0.008 0.000 2.449 46 R HA 0.134 4.474 4.340 -0.000 0.000 0.296 46 R C -0.958 175.262 176.300 -0.133 0.000 1.047 46 R CA 0.221 56.259 56.100 -0.103 0.000 1.018 46 R CB 0.851 31.073 30.300 -0.132 0.000 0.962 46 R HN -0.115 nan 8.270 nan 0.000 0.428 47 V N 6.167 125.903 119.914 -0.298 0.000 2.709 47 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 47 V C -1.694 174.157 176.094 -0.405 0.000 1.062 47 V CA -0.718 61.364 62.300 -0.363 0.000 0.901 47 V CB 1.777 33.108 31.823 -0.819 0.000 1.003 47 V HN 0.720 nan 8.190 nan 0.000 0.425 48 Y N 4.287 124.492 120.300 -0.158 0.000 2.341 48 Y HA 0.697 5.247 4.550 -0.000 0.000 0.337 48 Y C 0.081 175.938 175.900 -0.073 0.000 1.014 48 Y CA -0.783 57.263 58.100 -0.090 0.000 1.111 48 Y CB 2.104 40.522 38.460 -0.070 0.000 1.194 48 Y HN 0.392 nan 8.280 nan 0.000 0.462 49 V N 3.828 123.811 119.914 0.114 0.000 2.444 49 V HA 0.353 4.473 4.120 -0.000 0.000 0.294 49 V C -0.857 175.349 176.094 0.185 0.000 1.022 49 V CA -1.089 61.272 62.300 0.101 0.000 0.850 49 V CB 1.482 33.319 31.823 0.023 0.000 0.992 49 V HN 0.735 nan 8.190 nan 0.000 0.426 50 N N 2.634 121.411 118.700 0.128 0.000 2.419 50 N HA 0.415 5.154 4.740 -0.000 0.000 0.277 50 N C -0.973 174.588 175.510 0.085 0.000 1.006 50 N CA -0.512 52.604 53.050 0.110 0.000 0.923 50 N CB 1.434 39.971 38.487 0.084 0.000 1.140 50 N HN 0.670 nan 8.380 nan 0.000 0.488 51 D N 2.780 123.240 120.400 0.100 0.000 2.485 51 D HA 0.308 4.947 4.640 -0.000 0.000 0.229 51 D C -2.023 174.275 176.300 -0.002 0.000 1.101 51 D CA -2.344 51.688 54.000 0.054 0.000 0.906 51 D CB 1.170 42.081 40.800 0.186 0.000 1.019 51 D HN 0.276 nan 8.370 nan 0.000 0.516 52 P HA 0.056 nan 4.420 nan 0.000 0.234 52 P C 0.219 177.472 177.300 -0.078 0.000 1.167 52 P CA 0.710 63.765 63.100 -0.075 0.000 0.763 52 P CB 0.053 31.674 31.700 -0.131 0.000 0.835 53 A N -0.614 122.127 122.820 -0.131 0.000 2.791 53 A HA -0.254 4.065 4.320 -0.000 0.000 0.292 53 A C 0.274 177.833 177.584 -0.042 0.000 1.487 53 A CA 0.881 52.889 52.037 -0.049 0.000 0.760 53 A CB -2.874 16.205 19.000 0.132 0.000 1.031 53 A HN 0.482 nan 8.150 nan 0.000 0.503 54 H N -2.908 116.051 119.070 -0.184 0.000 2.626 54 H HA -0.246 4.310 4.556 -0.000 0.000 0.317 54 H C 0.623 175.856 175.328 -0.158 0.000 1.140 54 H CA 1.693 57.534 56.048 -0.344 0.000 1.134 54 H CB -1.875 27.762 29.762 -0.208 0.000 1.486 54 H HN 1.583 nan 8.280 nan 0.000 0.417 55 F N -4.368 115.645 119.950 0.104 0.000 2.628 55 F HA -0.228 4.299 4.527 -0.000 0.000 0.319 55 F C 1.459 177.447 175.800 0.313 0.000 0.645 55 F CA 0.005 58.132 58.000 0.213 0.000 1.499 55 F CB -1.838 37.286 39.000 0.207 0.000 1.900 55 F HN 0.558 nan 8.300 nan 0.000 0.308 56 A N 0.418 123.442 122.820 0.341 0.000 2.483 56 A HA 0.604 4.924 4.320 -0.000 0.000 0.238 56 A C 1.521 179.290 177.584 0.308 0.000 1.070 56 A CA 0.451 52.625 52.037 0.228 0.000 0.770 56 A CB 0.351 19.425 19.000 0.122 0.000 1.008 56 A HN 0.974 nan 8.150 nan 0.000 0.497 57 A N 1.495 124.408 122.820 0.156 0.000 2.019 57 A HA 0.270 4.590 4.320 -0.000 0.000 0.219 57 A C 1.043 178.764 177.584 0.227 0.000 1.164 57 A CA 1.817 53.930 52.037 0.126 0.000 0.644 57 A CB -0.943 18.050 19.000 -0.012 0.000 0.805 57 A HN 1.981 nan 8.150 nan 0.000 0.449 58 V N -3.293 116.725 119.914 0.173 0.000 2.823 58 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 58 V C -0.542 175.634 176.094 0.137 0.000 1.072 58 V CA -0.038 62.352 62.300 0.150 0.000 0.937 58 V CB 1.487 33.376 31.823 0.111 0.000 1.013 58 V HN 0.535 nan 8.190 nan 0.000 0.430 59 T N 1.139 115.757 114.554 0.106 0.000 2.883 59 T HA 0.769 5.118 4.350 -0.000 0.000 0.296 59 T C -0.939 173.772 174.700 0.018 0.000 1.117 59 T CA -0.782 61.364 62.100 0.078 0.000 1.006 59 T CB 2.184 71.090 68.868 0.063 0.000 1.191 59 T HN 0.876 nan 8.240 nan 0.000 0.508 60 Q N 0.321 120.101 119.800 -0.033 0.000 2.372 60 Q HA 0.506 4.846 4.340 -0.000 0.000 0.273 60 Q C -1.265 174.586 176.000 -0.247 0.000 1.078 60 Q CA -0.795 54.875 55.803 -0.221 0.000 0.806 60 Q CB 3.017 31.504 28.738 -0.418 0.000 1.332 60 Q HN 0.734 nan 8.270 nan 0.000 0.435 61 Q N 2.100 121.710 119.800 -0.317 0.000 2.312 61 Q HA 0.495 4.835 4.340 -0.000 0.000 0.263 61 Q C -1.591 174.165 176.000 -0.406 0.000 0.995 61 Q CA -0.534 55.151 55.803 -0.198 0.000 0.853 61 Q CB 0.962 29.662 28.738 -0.063 0.000 1.300 61 Q HN 0.521 nan 8.270 nan 0.000 0.448 62 F N 2.550 122.473 119.950 -0.045 0.000 2.426 62 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 62 F C -0.346 175.374 175.800 -0.133 0.000 1.124 62 F CA -0.834 57.111 58.000 -0.091 0.000 1.008 62 F CB 1.702 40.637 39.000 -0.109 0.000 1.139 62 F HN 0.219 nan 8.300 nan 0.000 0.452 63 V N 5.604 125.490 119.914 -0.047 0.000 2.406 63 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 63 V C 0.043 176.007 176.094 -0.217 0.000 1.043 63 V CA -0.496 61.638 62.300 -0.278 0.000 0.915 63 V CB 0.869 32.521 31.823 -0.285 0.000 0.988 63 V HN 0.558 nan 8.190 nan 0.000 0.466 64 I N 3.431 123.827 120.570 -0.290 0.000 2.545 64 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 64 I C -0.522 175.480 176.117 -0.191 0.000 1.040 64 I CA -0.551 60.634 61.300 -0.193 0.000 1.068 64 I CB 2.283 40.181 38.000 -0.170 0.000 1.251 64 I HN 0.521 nan 8.210 nan 0.000 0.424 65 D N 4.547 124.877 120.400 -0.117 0.000 2.365 65 D HA 0.177 4.817 4.640 -0.000 0.000 0.237 65 D C 1.133 177.413 176.300 -0.032 0.000 1.190 65 D CA -0.115 53.840 54.000 -0.074 0.000 0.867 65 D CB 1.578 42.347 40.800 -0.053 0.000 1.050 65 D HN 0.691 nan 8.370 nan 0.000 0.491 66 G N 3.458 112.268 108.800 0.016 0.000 2.484 66 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 66 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 66 G C 1.268 176.220 174.900 0.087 0.000 1.130 66 G CA 0.415 45.593 45.100 0.130 0.000 0.784 66 G HN 0.511 nan 8.290 nan 0.000 0.543 67 E N 1.078 121.305 120.200 0.045 0.000 2.072 67 E HA 0.080 4.430 4.350 -0.000 0.000 0.191 67 E C 2.483 179.084 176.600 0.002 0.000 0.985 67 E CA 1.478 57.889 56.400 0.018 0.000 0.801 67 E CB -0.363 29.343 29.700 0.011 0.000 0.750 67 E HN 0.262 nan 8.360 nan 0.000 0.452 68 A N -0.772 122.045 122.820 -0.005 0.000 2.115 68 A HA 0.405 4.725 4.320 -0.000 0.000 0.211 68 A C 1.625 179.196 177.584 -0.021 0.000 1.169 68 A CA 0.697 52.724 52.037 -0.016 0.000 0.787 68 A CB -0.373 18.615 19.000 -0.020 0.000 0.858 68 A HN 0.474 nan 8.150 nan 0.000 0.474 69 G N -0.241 108.548 108.800 -0.018 0.000 2.272 69 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 69 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 69 G C 0.064 174.933 174.900 -0.052 0.000 1.067 69 G CA 0.581 45.661 45.100 -0.034 0.000 0.902 69 G HN 0.823 nan 8.290 nan 0.000 0.500 70 R N -0.291 120.178 120.500 -0.052 0.000 2.534 70 R HA 0.571 4.911 4.340 -0.000 0.000 0.301 70 R C 0.143 176.407 176.300 -0.060 0.000 0.961 70 R CA -0.825 55.243 56.100 -0.052 0.000 0.871 70 R CB 1.532 31.808 30.300 -0.040 0.000 1.170 70 R HN 0.113 nan 8.270 nan 0.000 0.446 71 V N 7.224 127.108 119.914 -0.049 0.000 2.446 71 V HA 0.044 4.164 4.120 -0.000 0.000 0.276 71 V C 1.385 177.458 176.094 -0.034 0.000 1.030 71 V CA 0.219 62.501 62.300 -0.030 0.000 1.033 71 V CB 0.530 32.366 31.823 0.022 0.000 0.993 71 V HN 0.777 nan 8.190 nan 0.000 0.477 72 I N 1.828 122.364 120.570 -0.057 0.000 3.956 72 I HA 0.696 4.865 4.170 -0.000 0.000 0.333 72 I C 0.790 176.873 176.117 -0.056 0.000 1.302 72 I CA 0.338 61.604 61.300 -0.057 0.000 1.122 72 I CB 0.346 38.302 38.000 -0.073 0.000 1.013 72 I HN 0.646 nan 8.210 nan 0.000 0.405 73 G N 0.962 109.726 108.800 -0.060 0.000 2.342 73 G HA2 0.589 4.549 3.960 -0.000 0.000 0.297 73 G HA3 0.589 4.549 3.960 -0.000 0.000 0.297 73 G C -1.592 173.251 174.900 -0.094 0.000 1.313 73 G CA -0.810 44.248 45.100 -0.070 0.000 0.830 73 G HN 0.049 nan 8.290 nan 0.000 0.506 74 M N -0.149 119.365 119.600 -0.143 0.000 2.534 74 M HA 0.521 5.001 4.480 -0.000 0.000 0.280 74 M C -1.665 174.483 176.300 -0.253 0.000 1.217 74 M CA -0.711 54.446 55.300 -0.239 0.000 0.893 74 M CB 2.725 35.148 32.600 -0.296 0.000 1.730 74 M HN 0.357 nan 8.290 nan 0.000 0.483 75 I N 1.447 121.832 120.570 -0.310 0.000 2.534 75 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 75 I C -1.062 174.928 176.117 -0.210 0.000 1.077 75 I CA -0.559 60.532 61.300 -0.350 0.000 1.051 75 I CB 2.008 39.643 38.000 -0.609 0.000 1.234 75 I HN 0.598 nan 8.210 nan 0.000 0.425 76 D N 4.447 124.790 120.400 -0.095 0.000 2.382 76 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 76 D C 0.441 176.853 176.300 0.186 0.000 1.120 76 D CA 0.489 54.500 54.000 0.020 0.000 0.890 76 D CB 1.888 42.716 40.800 0.047 0.000 1.201 76 D HN 0.789 nan 8.370 nan 0.000 0.433 77 G N -0.278 108.606 108.800 0.140 0.000 2.949 77 G HA2 0.628 4.588 3.960 -0.000 0.000 0.285 77 G HA3 0.628 4.588 3.960 -0.000 0.000 0.285 77 G C 0.044 174.996 174.900 0.087 0.000 1.395 77 G CA -0.435 44.730 45.100 0.110 0.000 0.901 77 G HN 0.462 nan 8.290 nan 0.000 0.519 78 G N -1.124 107.705 108.800 0.049 0.000 3.022 78 G HA2 0.452 4.412 3.960 -0.000 0.000 0.157 78 G HA3 0.452 4.412 3.960 -0.000 0.000 0.157 78 G C -0.962 174.052 174.900 0.191 0.000 1.468 78 G CA -0.585 44.599 45.100 0.140 0.000 1.058 78 G HN 0.528 nan 8.290 nan 0.000 0.581 79 F N 1.126 121.109 119.950 0.055 0.000 2.404 79 F HA 0.504 5.031 4.527 -0.000 0.000 0.358 79 F C 0.765 176.579 175.800 0.023 0.000 1.120 79 F CA -1.287 56.770 58.000 0.096 0.000 1.144 79 F CB -0.128 39.013 39.000 0.234 0.000 1.133 79 F HN 0.274 nan 8.300 nan 0.000 0.495 80 L N 5.658 126.724 121.223 -0.261 0.000 3.677 80 L HA -0.206 4.134 4.340 -0.000 0.000 0.464 80 L C -2.270 174.463 176.870 -0.229 0.000 1.278 80 L CA -0.461 54.177 54.840 -0.337 0.000 0.806 80 L CB -1.622 40.038 42.059 -0.664 0.000 1.610 80 L HN 0.435 nan 8.230 nan 0.000 0.867 81 P HA 0.135 nan 4.420 nan 0.000 0.272 81 P C -0.425 176.803 177.300 -0.119 0.000 1.240 81 P CA -0.108 62.863 63.100 -0.214 0.000 0.791 81 P CB 0.527 32.032 31.700 -0.325 0.000 0.978 82 N N 1.304 119.943 118.700 -0.102 0.000 2.469 82 N HA 0.326 5.066 4.740 -0.000 0.000 0.253 82 N C -2.384 173.142 175.510 0.027 0.000 0.970 82 N CA -1.484 51.547 53.050 -0.032 0.000 0.940 82 N CB 0.805 39.278 38.487 -0.023 0.000 1.128 82 N HN 0.345 nan 8.380 nan 0.000 0.503 83 P HA 0.276 nan 4.420 nan 0.000 0.284 83 P C -1.026 176.236 177.300 -0.063 0.000 1.258 83 P CA -0.509 62.607 63.100 0.027 0.000 0.824 83 P CB 1.555 33.253 31.700 -0.004 0.000 1.038 84 V N -0.542 119.329 119.914 -0.071 0.000 3.007 84 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 84 V C -1.007 174.957 176.094 -0.217 0.000 1.120 84 V CA -1.020 61.200 62.300 -0.133 0.000 0.980 84 V CB 2.071 33.868 31.823 -0.043 0.000 1.033 84 V HN 0.260 nan 8.190 nan 0.000 0.429 85 V N 2.195 121.943 119.914 -0.277 0.000 2.577 85 V HA 0.786 4.906 4.120 -0.000 0.000 0.303 85 V C 0.655 176.525 176.094 -0.373 0.000 1.042 85 V CA -0.171 61.894 62.300 -0.391 0.000 0.872 85 V CB 1.650 33.202 31.823 -0.452 0.000 0.998 85 V HN 1.518 nan 8.190 nan 0.000 0.423 86 A N 2.751 125.189 122.820 -0.637 0.000 2.548 86 A HA 0.148 4.468 4.320 -0.000 0.000 0.247 86 A C 1.167 178.584 177.584 -0.279 0.000 1.067 86 A CA 0.021 51.678 52.037 -0.634 0.000 0.757 86 A CB -0.092 18.187 19.000 -1.202 0.000 0.996 86 A HN 0.896 nan 8.150 nan 0.000 0.504 87 D N 1.541 121.856 120.400 -0.142 0.000 2.190 87 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 87 D C 1.121 177.394 176.300 -0.044 0.000 0.992 87 D CA 1.952 55.918 54.000 -0.057 0.000 0.854 87 D CB -0.005 40.787 40.800 -0.013 0.000 0.936 87 D HN 0.830 nan 8.370 nan 0.000 0.462 88 D N -1.155 119.211 120.400 -0.057 0.000 2.328 88 D HA 0.099 4.739 4.640 -0.000 0.000 0.226 88 D C 1.474 177.764 176.300 -0.015 0.000 1.066 88 D CA 0.741 54.730 54.000 -0.018 0.000 0.861 88 D CB -0.239 40.566 40.800 0.009 0.000 0.912 88 D HN 0.190 nan 8.370 nan 0.000 0.521 89 G N 0.394 109.167 108.800 -0.045 0.000 2.162 89 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 89 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 89 G C 1.161 176.067 174.900 0.011 0.000 0.976 89 G CA 0.929 46.024 45.100 -0.009 0.000 0.655 89 G HN 0.657 nan 8.290 nan 0.000 0.533 90 S N -0.790 114.912 115.700 0.004 0.000 2.470 90 S HA 0.532 5.002 4.470 -0.000 0.000 0.225 90 S C 0.628 175.381 174.600 0.254 0.000 1.006 90 S CA 1.071 59.351 58.200 0.133 0.000 0.934 90 S CB -0.200 63.129 63.200 0.214 0.000 0.778 90 S HN 1.864 nan 8.310 nan 0.000 0.517 91 F N -0.219 119.758 119.950 0.045 0.000 2.770 91 F HA 0.745 5.272 4.527 -0.000 0.000 0.313 91 F C -1.301 174.512 175.800 0.022 0.000 1.154 91 F CA -1.973 56.056 58.000 0.048 0.000 0.923 91 F CB 0.787 39.811 39.000 0.039 0.000 1.301 91 F HN 0.089 nan 8.300 nan 0.000 0.449 92 I N 0.329 121.052 120.570 0.255 0.000 3.170 92 I HA 1.076 5.246 4.170 -0.000 0.000 0.312 92 I C -0.888 175.464 176.117 0.393 0.000 1.085 92 I CA -1.308 60.055 61.300 0.106 0.000 0.999 92 I CB 1.960 39.881 38.000 -0.132 0.000 1.233 92 I HN 1.193 nan 8.210 nan 0.000 0.467 93 A N 1.290 124.262 122.820 0.254 0.000 2.608 93 A HA 0.760 5.080 4.320 -0.000 0.000 0.292 93 A C -1.489 176.207 177.584 0.186 0.000 1.066 93 A CA -0.537 51.645 52.037 0.241 0.000 0.676 93 A CB 1.310 20.473 19.000 0.272 0.000 1.277 93 A HN 1.150 nan 8.150 nan 0.000 0.413 94 H N -0.787 118.386 119.070 0.172 0.000 3.016 94 H HA 0.824 5.380 4.556 -0.000 0.000 0.362 94 H C -0.483 174.803 175.328 -0.069 0.000 1.233 94 H CA -0.718 55.362 56.048 0.053 0.000 1.124 94 H CB 1.921 31.719 29.762 0.060 0.000 1.850 94 H HN 1.137 nan 8.280 nan 0.000 0.549 95 A N 1.868 124.683 122.820 -0.010 0.000 2.289 95 A HA 0.512 4.832 4.320 -0.000 0.000 0.298 95 A C -0.132 177.176 177.584 -0.459 0.000 1.208 95 A CA -0.110 51.766 52.037 -0.268 0.000 0.845 95 A CB 1.005 19.841 19.000 -0.273 0.000 1.125 95 A HN 0.669 nan 8.150 nan 0.000 0.517 96 S N 0.876 116.125 115.700 -0.752 0.000 2.661 96 S HA 0.859 5.329 4.470 -0.000 0.000 0.285 96 S C -0.721 173.449 174.600 -0.716 0.000 1.138 96 S CA -0.344 57.363 58.200 -0.822 0.000 0.855 96 S CB 1.863 64.412 63.200 -1.085 0.000 1.136 96 S HN 0.812 nan 8.310 nan 0.000 0.484 97 T N 1.636 116.002 114.554 -0.313 0.000 2.991 97 T HA 0.604 4.954 4.350 -0.000 0.000 0.303 97 T C -0.822 173.850 174.700 -0.046 0.000 1.015 97 T CA -0.479 61.526 62.100 -0.157 0.000 1.007 97 T CB 1.147 69.969 68.868 -0.076 0.000 1.034 97 T HN 1.019 nan 8.240 nan 0.000 0.446 98 V N 0.485 120.326 119.914 -0.123 0.000 3.046 98 V HA 0.949 5.069 4.120 -0.000 0.000 0.316 98 V C -1.526 174.208 176.094 -0.601 0.000 1.104 98 V CA -1.147 61.059 62.300 -0.157 0.000 1.006 98 V CB 1.782 33.622 31.823 0.029 0.000 1.058 98 V HN 0.707 nan 8.190 nan 0.000 0.440 99 F N 0.655 120.616 119.950 0.020 0.000 2.551 99 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 99 F C 1.489 177.278 175.800 -0.017 0.000 1.089 99 F CA -0.084 57.909 58.000 -0.012 0.000 0.915 99 F CB 2.422 41.395 39.000 -0.045 0.000 1.186 99 F HN 0.708 nan 8.300 nan 0.000 0.456 100 S N 1.174 116.961 115.700 0.146 0.000 2.423 100 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 100 S C 0.832 175.473 174.600 0.068 0.000 1.014 100 S CA 0.801 59.043 58.200 0.069 0.000 0.965 100 S CB -0.102 63.122 63.200 0.039 0.000 0.785 100 S HN 0.534 nan 8.310 nan 0.000 0.495 101 R N 0.606 121.161 120.500 0.091 0.000 2.748 101 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 101 R C -0.165 176.153 176.300 0.029 0.000 1.507 101 R CA -0.082 56.044 56.100 0.043 0.000 1.666 101 R CB -0.508 29.801 30.300 0.015 0.000 1.237 101 R HN 0.351 nan 8.270 nan 0.000 0.633 102 I N 0.164 120.766 120.570 0.055 0.000 4.856 102 I HA -0.478 3.692 4.170 -0.000 0.000 0.039 102 I C 1.149 177.273 176.117 0.010 0.000 0.634 102 I CA 2.559 63.879 61.300 0.032 0.000 0.417 102 I CB -1.241 36.748 38.000 -0.018 0.000 0.446 102 I HN 0.463 nan 8.210 nan 0.000 0.151 103 A N 1.315 124.037 122.820 -0.163 0.000 2.571 103 A HA 0.629 4.949 4.320 -0.000 0.000 0.274 103 A C 0.583 177.774 177.584 -0.654 0.000 1.196 103 A CA 0.553 52.278 52.037 -0.521 0.000 0.957 103 A CB -0.081 18.635 19.000 -0.472 0.000 1.150 103 A HN 0.623 nan 8.150 nan 0.000 0.539 104 R N -3.134 117.193 120.500 -0.288 0.000 2.870 104 R HA 0.792 5.132 4.340 -0.000 0.000 0.262 104 R C 0.485 176.809 176.300 0.039 0.000 1.112 104 R CA -0.313 55.683 56.100 -0.173 0.000 0.976 104 R CB 0.008 30.226 30.300 -0.138 0.000 1.261 104 R HN 1.243 nan 8.270 nan 0.000 0.453 105 G N 0.277 109.112 108.800 0.060 0.000 2.627 105 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.214 105 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.214 105 G C -1.040 173.957 174.900 0.162 0.000 1.331 105 G CA -0.086 45.071 45.100 0.096 0.000 0.891 105 G HN 0.880 nan 8.290 nan 0.000 0.539 106 E N 0.102 120.365 120.200 0.105 0.000 2.415 106 E HA 0.293 4.643 4.350 -0.000 0.000 0.263 106 E C 0.888 177.515 176.600 0.045 0.000 0.995 106 E CA -0.218 56.225 56.400 0.071 0.000 0.915 106 E CB 0.338 30.047 29.700 0.016 0.000 0.951 106 E HN 0.587 nan 8.360 nan 0.000 0.449 107 R N 2.637 123.123 120.500 -0.024 0.000 2.297 107 R HA 0.221 4.561 4.340 -0.000 0.000 0.308 107 R C -1.153 175.005 176.300 -0.237 0.000 1.029 107 R CA -0.142 55.770 56.100 -0.314 0.000 0.929 107 R CB 1.041 31.220 30.300 -0.201 0.000 1.046 107 R HN 0.351 nan 8.270 nan 0.000 0.461 108 T N 3.816 118.193 114.554 -0.294 0.000 2.840 108 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 108 T C -1.319 173.335 174.700 -0.078 0.000 0.991 108 T CA -0.830 61.184 62.100 -0.143 0.000 0.964 108 T CB 1.397 70.205 68.868 -0.099 0.000 0.954 108 T HN 0.515 nan 8.240 nan 0.000 0.438 109 D N 2.468 122.814 120.400 -0.090 0.000 2.175 109 D HA 0.594 5.234 4.640 -0.000 0.000 0.248 109 D C -0.561 175.703 176.300 -0.060 0.000 1.047 109 D CA 0.028 53.941 54.000 -0.145 0.000 0.883 109 D CB 1.077 41.731 40.800 -0.243 0.000 1.180 109 D HN 0.626 nan 8.370 nan 0.000 0.438 110 Y N -1.781 118.394 120.300 -0.209 0.000 2.592 110 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 110 Y C -1.717 174.110 175.900 -0.123 0.000 1.136 110 Y CA -1.307 56.702 58.100 -0.151 0.000 1.042 110 Y CB 0.498 38.893 38.460 -0.109 0.000 1.325 110 Y HN 0.082 nan 8.280 nan 0.000 0.457 111 V N 2.517 122.404 119.914 -0.045 0.000 2.435 111 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 111 V C -0.512 175.627 176.094 0.075 0.000 1.030 111 V CA -0.625 61.659 62.300 -0.027 0.000 0.881 111 V CB 1.457 33.277 31.823 -0.006 0.000 0.983 111 V HN 0.830 nan 8.190 nan 0.000 0.445 112 E N 2.736 122.976 120.200 0.066 0.000 2.199 112 E HA 0.627 4.977 4.350 -0.000 0.000 0.269 112 E C -1.437 174.875 176.600 -0.481 0.000 0.899 112 E CA -0.561 55.698 56.400 -0.235 0.000 0.772 112 E CB 2.534 32.004 29.700 -0.382 0.000 1.155 112 E HN 0.446 nan 8.360 nan 0.000 0.408 113 V N 3.709 123.297 119.914 -0.545 0.000 2.581 113 V HA 0.500 4.619 4.120 -0.000 0.000 0.303 113 V C -0.813 174.948 176.094 -0.555 0.000 1.041 113 V CA -0.663 61.414 62.300 -0.371 0.000 0.907 113 V CB 0.847 32.505 31.823 -0.276 0.000 0.994 113 V HN 0.511 nan 8.190 nan 0.000 0.442 114 F N 1.127 121.092 119.950 0.025 0.000 2.540 114 F HA 0.386 4.913 4.527 -0.000 0.000 0.317 114 F C 0.268 176.115 175.800 0.077 0.000 1.104 114 F CA -0.828 57.187 58.000 0.025 0.000 0.913 114 F CB 1.370 40.364 39.000 -0.010 0.000 1.170 114 F HN 0.452 nan 8.300 nan 0.000 0.450 115 D N 4.686 125.236 120.400 0.251 0.000 2.434 115 D HA 0.047 4.687 4.640 -0.000 0.000 0.252 115 D C -1.687 174.721 176.300 0.179 0.000 1.185 115 D CA -1.124 52.986 54.000 0.184 0.000 0.886 115 D CB 1.594 42.466 40.800 0.121 0.000 1.148 115 D HN 0.221 nan 8.370 nan 0.000 0.483 116 P HA -0.062 nan 4.420 nan 0.000 0.241 116 P C 1.184 178.542 177.300 0.097 0.000 1.191 116 P CA 0.263 63.451 63.100 0.147 0.000 0.771 116 P CB 0.354 32.144 31.700 0.149 0.000 0.929 117 V N -1.036 118.926 119.914 0.080 0.000 2.788 117 V HA 0.019 4.138 4.120 -0.000 0.000 0.241 117 V C 2.155 178.275 176.094 0.043 0.000 1.083 117 V CA 1.892 64.223 62.300 0.051 0.000 1.103 117 V CB -1.118 30.730 31.823 0.042 0.000 0.800 117 V HN 0.133 nan 8.190 nan 0.000 0.476 118 T N -1.602 112.985 114.554 0.055 0.000 3.067 118 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 118 T C 1.350 176.082 174.700 0.052 0.000 1.110 118 T CA 0.804 62.933 62.100 0.048 0.000 1.113 118 T CB -0.448 68.452 68.868 0.053 0.000 0.917 118 T HN 0.692 nan 8.240 nan 0.000 0.499 119 L N -0.735 120.531 121.223 0.072 0.000 4.625 119 L HA -0.146 4.194 4.340 -0.000 0.000 0.428 119 L C 0.008 176.977 176.870 0.165 0.000 1.129 119 L CA 0.035 54.917 54.840 0.070 0.000 0.978 119 L CB -2.135 39.904 42.059 -0.033 0.000 2.043 119 L HN 0.402 nan 8.230 nan 0.000 0.847 120 L N 1.936 123.261 121.223 0.169 0.000 2.380 120 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 120 L C -1.492 175.520 176.870 0.237 0.000 1.138 120 L CA -1.642 53.306 54.840 0.180 0.000 0.832 120 L CB 0.332 42.447 42.059 0.094 0.000 1.124 120 L HN -0.210 nan 8.230 nan 0.000 0.454 121 P HA 0.037 nan 4.420 nan 0.000 0.267 121 P C 0.254 177.499 177.300 -0.091 0.000 1.205 121 P CA -0.163 62.875 63.100 -0.103 0.000 0.765 121 P CB 0.804 32.406 31.700 -0.164 0.000 0.828 122 T N -0.321 114.145 114.554 -0.146 0.000 2.985 122 T HA 0.531 4.881 4.350 -0.000 0.000 0.254 122 T C 0.517 175.142 174.700 -0.125 0.000 1.021 122 T CA -0.008 62.034 62.100 -0.096 0.000 0.957 122 T CB 0.257 69.086 68.868 -0.065 0.000 1.047 122 T HN 0.538 nan 8.240 nan 0.000 0.511 123 A N 0.656 123.367 122.820 -0.181 0.000 2.572 123 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 123 A C -2.015 175.474 177.584 -0.158 0.000 1.072 123 A CA -0.650 51.299 52.037 -0.147 0.000 0.691 123 A CB 1.784 20.696 19.000 -0.146 0.000 1.291 123 A HN 0.144 nan 8.150 nan 0.000 0.404 124 D N 1.590 121.936 120.400 -0.089 0.000 2.375 124 D HA 0.443 5.083 4.640 -0.000 0.000 0.241 124 D C -1.572 174.727 176.300 -0.002 0.000 1.361 124 D CA 0.037 54.011 54.000 -0.043 0.000 0.995 124 D CB 0.767 41.521 40.800 -0.077 0.000 1.312 124 D HN 0.429 nan 8.370 nan 0.000 0.576 125 I N 2.660 123.256 120.570 0.043 0.000 2.382 125 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 125 I C 0.568 176.729 176.117 0.073 0.000 1.002 125 I CA -0.785 60.546 61.300 0.052 0.000 1.135 125 I CB 1.901 39.935 38.000 0.058 0.000 1.288 125 I HN 0.224 nan 8.210 nan 0.000 0.448 126 E N 6.791 127.018 120.200 0.046 0.000 2.354 126 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 126 E C -1.193 175.373 176.600 -0.055 0.000 1.036 126 E CA -0.482 55.924 56.400 0.010 0.000 0.876 126 E CB 0.957 30.643 29.700 -0.025 0.000 1.009 126 E HN 0.511 nan 8.360 nan 0.000 0.416 127 L N 6.504 127.636 121.223 -0.152 0.000 2.280 127 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 127 L C -2.168 174.474 176.870 -0.380 0.000 1.023 127 L CA -2.344 52.284 54.840 -0.353 0.000 0.819 127 L CB 1.341 43.175 42.059 -0.375 0.000 1.212 127 L HN 0.435 nan 8.230 nan 0.000 0.420 128 P HA 0.074 nan 4.420 nan 0.000 0.268 128 P C -0.463 176.694 177.300 -0.239 0.000 1.205 128 P CA 0.179 63.082 63.100 -0.328 0.000 0.771 128 P CB 0.414 31.907 31.700 -0.345 0.000 0.858 129 D N 1.605 121.921 120.400 -0.140 0.000 3.068 129 D HA -0.203 4.437 4.640 -0.000 0.000 0.218 129 D C 0.092 176.349 176.300 -0.071 0.000 1.145 129 D CA 1.455 55.403 54.000 -0.086 0.000 0.896 129 D CB -1.876 38.881 40.800 -0.073 0.000 1.105 129 D HN 0.661 nan 8.370 nan 0.000 0.423 130 A N -1.142 121.621 122.820 -0.095 0.000 2.466 130 A HA -0.170 4.149 4.320 -0.000 0.000 0.295 130 A C -0.894 176.677 177.584 -0.023 0.000 1.465 130 A CA 1.014 53.009 52.037 -0.071 0.000 0.744 130 A CB -0.972 18.007 19.000 -0.035 0.000 1.098 130 A HN 0.324 nan 8.150 nan 0.000 0.402 131 P HA 0.022 nan 4.420 nan 0.000 0.255 131 P C 0.550 177.970 177.300 0.200 0.000 1.248 131 P CA 0.279 63.445 63.100 0.110 0.000 0.807 131 P CB 0.171 32.010 31.700 0.231 0.000 1.150 132 R N 0.071 120.606 120.500 0.058 0.000 2.694 132 R HA 0.189 4.529 4.340 -0.000 0.000 0.268 132 R C -0.082 176.364 176.300 0.245 0.000 1.061 132 R CA -0.339 55.815 56.100 0.089 0.000 1.133 132 R CB 0.089 30.325 30.300 -0.107 0.000 1.020 132 R HN 0.019 nan 8.270 nan 0.000 0.475 133 F N 4.079 124.090 119.950 0.101 0.000 2.390 133 F HA 0.219 4.746 4.527 -0.000 0.000 0.361 133 F C -0.386 175.416 175.800 0.004 0.000 1.124 133 F CA -1.343 56.721 58.000 0.106 0.000 1.149 133 F CB 0.236 39.364 39.000 0.214 0.000 1.160 133 F HN 0.280 nan 8.300 nan 0.000 0.501 134 L N 7.941 129.185 121.223 0.035 0.000 2.454 134 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 134 L C -0.197 176.356 176.870 -0.528 0.000 1.139 134 L CA -0.324 54.379 54.840 -0.230 0.000 0.911 134 L CB 0.132 42.181 42.059 -0.016 0.000 1.262 134 L HN 0.434 nan 8.230 nan 0.000 0.453 135 V N 2.312 121.796 119.914 -0.716 0.000 3.049 135 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 135 V C 0.471 176.303 176.094 -0.436 0.000 1.148 135 V CA -0.464 61.365 62.300 -0.786 0.000 0.990 135 V CB 2.313 33.256 31.823 -1.466 0.000 1.039 135 V HN 0.693 nan 8.190 nan 0.000 0.430 136 G N 2.681 111.423 108.800 -0.096 0.000 2.368 136 G HA2 0.247 4.207 3.960 -0.000 0.000 0.233 136 G HA3 0.247 4.207 3.960 -0.000 0.000 0.233 136 G C 0.116 175.113 174.900 0.160 0.000 1.267 136 G CA 0.403 45.687 45.100 0.305 0.000 0.873 136 G HN 0.934 nan 8.290 nan 0.000 0.539 137 T N 2.543 117.365 114.554 0.446 0.000 2.779 137 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 137 T C -0.803 174.207 174.700 0.517 0.000 0.938 137 T CA 0.348 62.621 62.100 0.289 0.000 1.119 137 T CB 0.276 69.287 68.868 0.239 0.000 0.891 137 T HN 0.306 nan 8.240 nan 0.000 0.526 138 Y N 3.759 124.114 120.300 0.090 0.000 2.356 138 Y HA 0.333 4.883 4.550 -0.000 0.000 0.334 138 Y C -1.835 174.047 175.900 -0.030 0.000 0.958 138 Y CA -3.559 54.478 58.100 -0.105 0.000 1.196 138 Y CB 1.070 39.420 38.460 -0.184 0.000 1.137 138 Y HN 0.441 nan 8.280 nan 0.000 0.485 139 P HA -0.197 nan 4.420 nan 0.000 0.216 139 P C 0.571 177.663 177.300 -0.347 0.000 1.154 139 P CA 1.998 64.987 63.100 -0.185 0.000 0.865 139 P CB 0.122 31.617 31.700 -0.341 0.000 0.789 140 W N -2.245 119.150 121.300 0.157 0.000 3.438 140 W HA 0.196 4.856 4.660 -0.000 0.000 0.322 140 W C 1.572 178.082 176.519 -0.016 0.000 1.261 140 W CA -0.220 57.151 57.345 0.043 0.000 1.788 140 W CB -0.455 28.958 29.460 -0.078 0.000 1.065 140 W HN -0.118 nan 8.180 nan 0.000 0.715 141 M N -0.515 119.183 119.600 0.163 0.000 2.556 141 M HA 0.149 4.629 4.480 -0.000 0.000 0.245 141 M C 0.038 176.439 176.300 0.168 0.000 1.128 141 M CA 1.015 56.399 55.300 0.140 0.000 1.069 141 M CB -0.560 32.133 32.600 0.155 0.000 1.469 141 M HN -0.347 nan 8.290 nan 0.000 0.494 142 T N 0.233 114.847 114.554 0.101 0.000 2.991 142 T HA 0.522 4.872 4.350 -0.000 0.000 0.303 142 T C -0.749 173.984 174.700 0.056 0.000 1.015 142 T CA -0.490 61.678 62.100 0.113 0.000 1.007 142 T CB 2.174 71.103 68.868 0.103 0.000 1.034 142 T HN -0.015 nan 8.240 nan 0.000 0.446 143 S N 2.323 118.092 115.700 0.115 0.000 2.536 143 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 143 S C -0.785 173.936 174.600 0.202 0.000 1.134 143 S CA -0.869 57.438 58.200 0.179 0.000 0.897 143 S CB 1.208 64.642 63.200 0.391 0.000 1.094 143 S HN 0.550 nan 8.310 nan 0.000 0.473 144 L N 2.676 124.035 121.223 0.227 0.000 2.371 144 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 144 L C 1.165 178.202 176.870 0.278 0.000 1.124 144 L CA -0.587 54.396 54.840 0.239 0.000 0.816 144 L CB 0.867 43.051 42.059 0.208 0.000 1.129 144 L HN 0.836 nan 8.230 nan 0.000 0.448 145 T N -0.723 113.982 114.554 0.251 0.000 2.856 145 T HA 0.118 4.468 4.350 -0.000 0.000 0.306 145 T C -1.881 172.947 174.700 0.213 0.000 1.062 145 T CA -1.364 60.882 62.100 0.243 0.000 1.083 145 T CB 0.748 69.747 68.868 0.218 0.000 0.984 145 T HN 0.391 nan 8.240 nan 0.000 0.542 146 P HA -0.038 nan 4.420 nan 0.000 0.222 146 P C 0.687 178.061 177.300 0.125 0.000 1.147 146 P CA 0.941 64.127 63.100 0.143 0.000 0.790 146 P CB -0.123 31.649 31.700 0.122 0.000 0.780 147 D N -2.398 118.081 120.400 0.132 0.000 2.340 147 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 147 D C 1.480 177.888 176.300 0.179 0.000 1.039 147 D CA 0.423 54.499 54.000 0.126 0.000 0.866 147 D CB -1.098 39.764 40.800 0.102 0.000 0.913 147 D HN 0.131 nan 8.370 nan 0.000 0.523 148 G N 0.777 109.713 108.800 0.226 0.000 2.196 148 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.268 148 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.268 148 G C 1.071 176.156 174.900 0.307 0.000 0.975 148 G CA 0.742 46.071 45.100 0.381 0.000 0.648 148 G HN 0.471 nan 8.290 nan 0.000 0.538 149 K N -0.294 120.211 120.400 0.175 0.000 2.418 149 K HA 0.149 4.469 4.320 -0.000 0.000 0.195 149 K C 0.528 177.176 176.600 0.080 0.000 1.035 149 K CA 1.049 57.388 56.287 0.086 0.000 1.003 149 K CB 0.269 32.811 32.500 0.070 0.000 0.793 149 K HN 0.369 nan 8.250 nan 0.000 0.494 150 T N 0.819 115.455 114.554 0.137 0.000 2.912 150 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 150 T C -1.402 173.398 174.700 0.167 0.000 1.052 150 T CA -0.707 61.476 62.100 0.138 0.000 0.996 150 T CB 2.013 70.988 68.868 0.178 0.000 1.070 150 T HN 0.030 nan 8.240 nan 0.000 0.465 151 L N 3.734 125.044 121.223 0.144 0.000 2.346 151 L HA 0.782 5.122 4.340 -0.000 0.000 0.274 151 L C -1.741 175.210 176.870 0.134 0.000 1.007 151 L CA -0.951 53.987 54.840 0.164 0.000 0.818 151 L CB 1.023 43.189 42.059 0.179 0.000 1.284 151 L HN 0.578 nan 8.230 nan 0.000 0.424 152 L N 5.339 126.618 121.223 0.092 0.000 2.362 152 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 152 L C -0.985 175.912 176.870 0.045 0.000 0.998 152 L CA -0.619 54.181 54.840 -0.066 0.000 0.820 152 L CB 1.674 43.571 42.059 -0.270 0.000 1.270 152 L HN 0.609 nan 8.230 nan 0.000 0.415 153 F N 1.123 121.051 119.950 -0.037 0.000 2.588 153 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 153 F C -1.132 174.714 175.800 0.075 0.000 1.069 153 F CA -1.256 56.765 58.000 0.035 0.000 0.931 153 F CB 1.063 40.090 39.000 0.045 0.000 1.260 153 F HN 0.273 nan 8.300 nan 0.000 0.465 154 Y N 2.686 123.069 120.300 0.139 0.000 2.308 154 Y HA 0.367 4.917 4.550 -0.000 0.000 0.329 154 Y C -0.314 175.706 175.900 0.200 0.000 1.111 154 Y CA -0.444 57.694 58.100 0.063 0.000 1.179 154 Y CB 1.172 39.711 38.460 0.131 0.000 1.201 154 Y HN 0.857 nan 8.280 nan 0.000 0.483 155 Q N 5.497 124.916 119.800 -0.635 0.000 2.293 155 Q HA 0.213 4.553 4.340 -0.000 0.000 0.261 155 Q C -0.776 174.608 176.000 -1.027 0.000 0.960 155 Q CA -0.514 54.983 55.803 -0.510 0.000 0.882 155 Q CB 0.975 29.555 28.738 -0.263 0.000 1.275 155 Q HN 0.877 nan 8.270 nan 0.000 0.445 156 F N 2.201 121.643 119.950 -0.847 0.000 2.343 156 F HA 0.297 4.824 4.527 -0.000 0.000 0.286 156 F C 0.385 175.978 175.800 -0.346 0.000 1.057 156 F CA 0.337 57.886 58.000 -0.752 0.000 1.365 156 F CB 0.656 39.024 39.000 -1.053 0.000 1.114 156 F HN 0.457 nan 8.300 nan 0.000 0.545 157 S N 0.760 116.330 115.700 -0.218 0.000 2.536 157 S HA 0.452 4.922 4.470 -0.000 0.000 0.298 157 S C -1.885 172.642 174.600 -0.121 0.000 1.083 157 S CA -1.499 56.566 58.200 -0.225 0.000 0.995 157 S CB 1.466 64.646 63.200 -0.034 0.000 1.058 157 S HN 0.051 nan 8.310 nan 0.000 0.488 158 P HA 0.275 nan 4.420 nan 0.000 0.236 158 P C -0.115 177.064 177.300 -0.203 0.000 1.177 158 P CA 0.280 63.295 63.100 -0.143 0.000 0.773 158 P CB 0.143 31.793 31.700 -0.085 0.000 0.878 159 A N 0.415 123.106 122.820 -0.215 0.000 2.539 159 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 159 A C -2.944 174.474 177.584 -0.277 0.000 1.073 159 A CA -1.993 49.909 52.037 -0.226 0.000 0.700 159 A CB 0.959 19.872 19.000 -0.146 0.000 1.296 159 A HN -0.196 nan 8.150 nan 0.000 0.405 160 P HA 0.381 nan 4.420 nan 0.000 0.264 160 P C -0.322 176.836 177.300 -0.236 0.000 1.193 160 P CA 0.641 63.574 63.100 -0.278 0.000 0.763 160 P CB 0.995 32.610 31.700 -0.142 0.000 0.810 161 A N 2.948 125.567 122.820 -0.336 0.000 2.601 161 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 161 A C -1.552 175.863 177.584 -0.282 0.000 1.075 161 A CA -0.549 51.348 52.037 -0.234 0.000 0.671 161 A CB 1.375 20.252 19.000 -0.205 0.000 1.277 161 A HN 0.255 nan 8.150 nan 0.000 0.417 162 V N 1.140 120.912 119.914 -0.236 0.000 2.443 162 V HA 0.613 4.733 4.120 -0.000 0.000 0.293 162 V C 0.820 176.585 176.094 -0.549 0.000 1.021 162 V CA -0.038 62.044 62.300 -0.363 0.000 0.848 162 V CB 1.504 33.185 31.823 -0.236 0.000 0.998 162 V HN 1.420 nan 8.190 nan 0.000 0.424 163 G N 3.734 111.935 108.800 -0.998 0.000 2.403 163 G HA2 0.469 4.429 3.960 -0.000 0.000 0.259 163 G HA3 0.469 4.429 3.960 -0.000 0.000 0.259 163 G C -0.537 174.003 174.900 -0.600 0.000 1.244 163 G CA -0.169 44.388 45.100 -0.905 0.000 0.849 163 G HN 0.563 nan 8.290 nan 0.000 0.532 164 V N 2.745 122.395 119.914 -0.441 0.000 2.370 164 V HA 0.356 4.476 4.120 -0.000 0.000 0.283 164 V C -0.075 175.864 176.094 -0.259 0.000 1.023 164 V CA -0.623 61.460 62.300 -0.361 0.000 0.857 164 V CB 1.461 33.004 31.823 -0.468 0.000 0.985 164 V HN 0.509 nan 8.190 nan 0.000 0.443 165 V N 3.498 123.401 119.914 -0.019 0.000 2.409 165 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 165 V C -0.293 175.818 176.094 0.029 0.000 1.020 165 V CA -0.631 61.704 62.300 0.058 0.000 0.848 165 V CB 1.857 33.807 31.823 0.213 0.000 0.990 165 V HN 0.926 nan 8.190 nan 0.000 0.430 166 D N 4.304 124.700 120.400 -0.006 0.000 2.374 166 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 166 D C 0.910 177.205 176.300 -0.008 0.000 1.229 166 D CA 0.013 54.015 54.000 0.004 0.000 0.895 166 D CB 0.977 41.771 40.800 -0.010 0.000 1.046 166 D HN 0.433 nan 8.370 nan 0.000 0.498 167 L N 2.813 124.021 121.223 -0.025 0.000 2.109 167 L HA -0.033 4.306 4.340 -0.000 0.000 0.207 167 L C 2.237 179.033 176.870 -0.124 0.000 1.086 167 L CA 0.696 55.475 54.840 -0.102 0.000 0.760 167 L CB -0.295 41.652 42.059 -0.185 0.000 0.910 167 L HN 0.533 nan 8.230 nan 0.000 0.437 168 E N 0.621 120.772 120.200 -0.082 0.000 2.085 168 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 168 E C 1.880 178.450 176.600 -0.049 0.000 0.994 168 E CA 1.342 57.702 56.400 -0.067 0.000 0.801 168 E CB -0.060 29.625 29.700 -0.026 0.000 0.743 168 E HN 0.440 nan 8.360 nan 0.000 0.453 169 G N -0.196 108.585 108.800 -0.032 0.000 3.088 169 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 169 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 169 G C -0.140 174.747 174.900 -0.021 0.000 1.159 169 G CA -0.084 45.004 45.100 -0.021 0.000 0.760 169 G HN 0.168 nan 8.290 nan 0.000 0.550 170 K N -0.892 119.488 120.400 -0.033 0.000 3.148 170 K HA -0.134 4.186 4.320 -0.000 0.000 0.267 170 K C -0.011 176.593 176.600 0.008 0.000 0.996 170 K CA 0.321 56.592 56.287 -0.027 0.000 0.737 170 K CB -1.603 30.873 32.500 -0.039 0.000 1.308 170 K HN 0.599 nan 8.250 nan 0.000 0.470 171 A N 0.775 123.609 122.820 0.024 0.000 2.455 171 A HA 0.626 4.946 4.320 -0.000 0.000 0.300 171 A C -0.767 176.870 177.584 0.088 0.000 1.040 171 A CA -0.831 51.243 52.037 0.061 0.000 0.697 171 A CB 0.777 19.799 19.000 0.037 0.000 1.265 171 A HN 0.278 nan 8.150 nan 0.000 0.407 172 F N 2.587 122.553 119.950 0.028 0.000 2.572 172 F HA 0.283 4.810 4.527 -0.000 0.000 0.370 172 F C 1.105 176.927 175.800 0.035 0.000 1.103 172 F CA 0.535 58.564 58.000 0.049 0.000 1.286 172 F CB 0.778 39.813 39.000 0.059 0.000 1.105 172 F HN 0.652 nan 8.300 nan 0.000 0.583 173 K N 4.974 124.744 120.400 -1.050 0.000 2.159 173 K HA 0.174 4.494 4.320 -0.000 0.000 0.210 173 K C -0.164 175.954 176.600 -0.802 0.000 1.026 173 K CA 0.453 56.328 56.287 -0.686 0.000 0.959 173 K CB 0.152 32.426 32.500 -0.376 0.000 0.890 173 K HN 0.798 nan 8.250 nan 0.000 0.459 174 R N -0.508 119.377 120.500 -1.026 0.000 2.753 174 R HA 0.268 4.608 4.340 -0.000 0.000 0.272 174 R C -1.170 174.991 176.300 -0.232 0.000 1.034 174 R CA -0.716 55.153 56.100 -0.385 0.000 0.869 174 R CB 0.409 30.600 30.300 -0.182 0.000 1.264 174 R HN -0.167 nan 8.270 nan 0.000 0.481 175 M N 2.931 122.551 119.600 0.034 0.000 2.180 175 M HA 0.336 4.816 4.480 -0.000 0.000 0.358 175 M C -0.434 175.796 176.300 -0.116 0.000 1.233 175 M CA -0.410 54.864 55.300 -0.043 0.000 1.114 175 M CB 0.549 33.165 32.600 0.027 0.000 1.594 175 M HN 0.523 nan 8.290 nan 0.000 0.467 176 L N 3.294 124.412 121.223 -0.175 0.000 2.292 176 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 176 L C 0.284 177.103 176.870 -0.085 0.000 1.065 176 L CA -0.701 54.064 54.840 -0.125 0.000 0.806 176 L CB 0.725 42.703 42.059 -0.136 0.000 1.175 176 L HN 0.514 nan 8.230 nan 0.000 0.431 177 D N 2.773 123.138 120.400 -0.058 0.000 2.350 177 D HA 0.383 5.023 4.640 -0.000 0.000 0.249 177 D C -0.060 176.223 176.300 -0.029 0.000 1.119 177 D CA 0.136 54.106 54.000 -0.051 0.000 0.886 177 D CB 2.171 42.947 40.800 -0.041 0.000 1.195 177 D HN 0.288 nan 8.370 nan 0.000 0.437 178 V N -0.440 119.459 119.914 -0.025 0.000 3.160 178 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 178 V C -2.783 173.309 176.094 -0.004 0.000 1.181 178 V CA -2.103 60.197 62.300 -0.000 0.000 1.047 178 V CB 1.376 33.235 31.823 0.060 0.000 1.068 178 V HN 0.246 nan 8.190 nan 0.000 0.441 179 P HA 0.238 nan 4.420 nan 0.000 0.282 179 P C -0.773 176.530 177.300 0.004 0.000 1.286 179 P CA -0.188 62.938 63.100 0.045 0.000 0.777 179 P CB 0.182 31.962 31.700 0.133 0.000 1.184 180 D N 0.188 120.603 120.400 0.025 0.000 2.671 180 D HA 0.111 4.751 4.640 -0.000 0.000 0.228 180 D C -0.374 175.908 176.300 -0.029 0.000 1.102 180 D CA 0.411 54.406 54.000 -0.008 0.000 1.044 180 D CB -0.951 39.907 40.800 0.098 0.000 1.113 180 D HN 0.178 nan 8.370 nan 0.000 0.480 181 c N 0.840 119.301 118.600 -0.233 0.000 2.913 181 c HA 0.661 5.231 4.570 -0.000 0.000 0.322 181 c C -0.618 173.115 174.090 -0.594 0.000 1.292 181 c CA -0.925 55.309 56.329 -0.158 0.000 1.649 181 c CB 1.057 43.601 42.510 0.056 0.000 2.139 181 c HN 0.384 nan 8.230 nan 0.000 0.475 182 Y N -0.983 119.364 120.300 0.078 0.000 2.482 182 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 182 Y C -0.148 175.819 175.900 0.112 0.000 1.091 182 Y CA -0.218 57.771 58.100 -0.184 0.000 1.027 182 Y CB 0.726 39.197 38.460 0.019 0.000 1.306 182 Y HN 1.002 nan 8.280 nan 0.000 0.446 183 H N 0.598 119.620 119.070 -0.080 0.000 4.796 183 H HA -0.054 4.502 4.556 -0.000 0.000 0.258 183 H C -1.638 173.547 175.328 -0.238 0.000 0.528 183 H CA 0.266 56.254 56.048 -0.101 0.000 0.683 183 H CB -0.284 29.485 29.762 0.012 0.000 0.880 183 H HN 0.651 nan 8.280 nan 0.000 0.305 184 I N 1.698 122.023 120.570 -0.408 0.000 2.534 184 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 184 I C -0.962 174.864 176.117 -0.485 0.000 1.094 184 I CA -0.216 60.928 61.300 -0.260 0.000 1.055 184 I CB 1.046 38.939 38.000 -0.179 0.000 1.225 184 I HN 0.268 nan 8.210 nan 0.000 0.435 185 F N 6.770 126.799 119.950 0.132 0.000 2.451 185 F HA 0.456 4.983 4.527 -0.000 0.000 0.367 185 F C -2.476 173.398 175.800 0.123 0.000 1.100 185 F CA -2.531 55.294 58.000 -0.292 0.000 1.171 185 F CB 0.813 39.232 39.000 -0.967 0.000 1.405 185 F HN 0.141 nan 8.300 nan 0.000 0.482 186 P HA 0.159 nan 4.420 nan 0.000 0.271 186 P C 0.769 178.358 177.300 0.482 0.000 1.216 186 P CA -0.001 63.392 63.100 0.488 0.000 0.776 186 P CB 1.004 32.949 31.700 0.408 0.000 0.881 187 T N -0.813 113.989 114.554 0.414 0.000 3.003 187 T HA 0.640 4.990 4.350 -0.000 0.000 0.261 187 T C 0.369 175.198 174.700 0.215 0.000 1.003 187 T CA 0.040 62.333 62.100 0.321 0.000 0.917 187 T CB 0.142 69.220 68.868 0.350 0.000 1.084 187 T HN 0.517 nan 8.240 nan 0.000 0.522 188 A N 1.224 124.165 122.820 0.203 0.000 2.511 188 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 188 A C -2.501 175.151 177.584 0.112 0.000 1.098 188 A CA -1.138 50.973 52.037 0.123 0.000 0.643 188 A CB 0.084 19.123 19.000 0.064 0.000 1.302 188 A HN -0.098 nan 8.150 nan 0.000 0.446 189 P HA -0.083 nan 4.420 nan 0.000 0.218 189 P C 0.132 177.386 177.300 -0.077 0.000 1.148 189 P CA 2.178 65.301 63.100 0.037 0.000 0.822 189 P CB 0.075 31.774 31.700 -0.001 0.000 0.784 190 D N -3.892 116.349 120.400 -0.265 0.000 2.620 190 D HA 0.096 4.735 4.640 -0.000 0.000 0.260 190 D C -0.528 175.471 176.300 -0.502 0.000 1.367 190 D CA -0.208 53.264 54.000 -0.879 0.000 0.805 190 D CB -0.505 39.733 40.800 -0.936 0.000 1.096 190 D HN -0.101 nan 8.370 nan 0.000 0.488 191 T N 0.587 115.102 114.554 -0.065 0.000 2.916 191 T HA 0.661 5.011 4.350 -0.000 0.000 0.298 191 T C -0.871 173.953 174.700 0.207 0.000 1.031 191 T CA -0.725 61.350 62.100 -0.042 0.000 0.993 191 T CB 1.364 70.197 68.868 -0.059 0.000 1.045 191 T HN 0.197 nan 8.240 nan 0.000 0.454 192 F N 0.245 120.213 119.950 0.030 0.000 2.713 192 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 192 F C -2.196 173.592 175.800 -0.020 0.000 1.141 192 F CA -1.813 56.277 58.000 0.149 0.000 0.939 192 F CB 0.883 39.999 39.000 0.194 0.000 1.325 192 F HN 0.377 nan 8.300 nan 0.000 0.453 193 F N 1.742 121.886 119.950 0.324 0.000 2.556 193 F HA 0.856 5.383 4.527 -0.000 0.000 0.327 193 F C -0.039 176.041 175.800 0.467 0.000 1.059 193 F CA -0.997 57.155 58.000 0.254 0.000 0.953 193 F CB 2.279 41.364 39.000 0.143 0.000 1.227 193 F HN 0.428 nan 8.300 nan 0.000 0.478 194 M N 1.056 120.993 119.600 0.561 0.000 2.631 194 M HA 0.361 4.841 4.480 -0.000 0.000 0.288 194 M C -1.332 175.347 176.300 0.631 0.000 1.260 194 M CA -0.812 54.831 55.300 0.571 0.000 0.842 194 M CB 2.814 35.626 32.600 0.353 0.000 1.743 194 M HN 0.565 nan 8.290 nan 0.000 0.461 195 H N 0.721 120.153 119.070 0.603 0.000 2.476 195 H HA 0.494 5.050 4.556 -0.000 0.000 0.328 195 H C -1.593 173.999 175.328 0.441 0.000 1.073 195 H CA -0.598 55.764 56.048 0.524 0.000 1.229 195 H CB 1.104 31.166 29.762 0.499 0.000 1.432 195 H HN 0.816 nan 8.280 nan 0.000 0.477 196 c N 4.563 123.065 118.600 -0.164 0.000 2.335 196 c HA 0.247 4.817 4.570 -0.000 0.000 0.363 196 c C 2.166 176.157 174.090 -0.165 0.000 1.198 196 c CA -0.791 55.516 56.329 -0.037 0.000 2.279 196 c CB 1.078 43.670 42.510 0.138 0.000 2.334 196 c HN 0.966 nan 8.230 nan 0.000 0.559 197 R N 1.070 121.628 120.500 0.096 0.000 2.105 197 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 197 R C 1.155 177.443 176.300 -0.021 0.000 1.135 197 R CA 2.383 58.535 56.100 0.088 0.000 0.967 197 R CB -0.247 30.158 30.300 0.174 0.000 0.861 197 R HN 0.931 nan 8.270 nan 0.000 0.442 198 D N -1.635 118.736 120.400 -0.049 0.000 2.328 198 D HA 0.081 4.721 4.640 -0.000 0.000 0.226 198 D C 0.983 177.155 176.300 -0.214 0.000 1.066 198 D CA 0.697 54.638 54.000 -0.098 0.000 0.861 198 D CB 0.234 40.984 40.800 -0.085 0.000 0.912 198 D HN 0.394 nan 8.370 nan 0.000 0.521 199 G N 0.247 108.878 108.800 -0.282 0.000 2.162 199 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 199 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 199 G C 0.429 175.127 174.900 -0.337 0.000 0.976 199 G CA 0.539 45.277 45.100 -0.603 0.000 0.655 199 G HN 0.747 nan 8.290 nan 0.000 0.533 200 S N -0.546 115.144 115.700 -0.015 0.000 2.645 200 S HA 0.786 5.256 4.470 -0.000 0.000 0.266 200 S C 0.403 175.302 174.600 0.497 0.000 1.258 200 S CA -0.885 57.485 58.200 0.283 0.000 0.990 200 S CB 1.879 65.268 63.200 0.315 0.000 0.967 200 S HN 0.551 nan 8.310 nan 0.000 0.556 201 L N 0.914 122.492 121.223 0.592 0.000 2.357 201 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 201 L C 0.328 177.361 176.870 0.271 0.000 1.080 201 L CA -0.877 54.256 54.840 0.489 0.000 0.803 201 L CB 1.182 43.519 42.059 0.464 0.000 1.174 201 L HN 0.886 nan 8.230 nan 0.000 0.443 202 A N 2.857 125.745 122.820 0.113 0.000 2.276 202 A HA 0.403 4.722 4.320 -0.000 0.000 0.316 202 A C -0.459 177.000 177.584 -0.208 0.000 1.229 202 A CA -0.586 51.318 52.037 -0.223 0.000 0.851 202 A CB 0.780 19.548 19.000 -0.387 0.000 1.165 202 A HN 0.696 nan 8.150 nan 0.000 0.513 203 K N 2.461 122.630 120.400 -0.384 0.000 2.234 203 K HA 0.524 4.844 4.320 -0.000 0.000 0.282 203 K C -1.308 174.923 176.600 -0.616 0.000 1.039 203 K CA -0.225 55.576 56.287 -0.810 0.000 0.928 203 K CB 0.825 32.828 32.500 -0.828 0.000 1.039 203 K HN 0.419 nan 8.250 nan 0.000 0.470 204 V N 3.181 122.626 119.914 -0.783 0.000 2.444 204 V HA 0.571 4.691 4.120 -0.000 0.000 0.294 204 V C -0.710 174.992 176.094 -0.653 0.000 1.022 204 V CA -0.855 61.002 62.300 -0.738 0.000 0.850 204 V CB 1.228 32.417 31.823 -1.056 0.000 0.992 204 V HN 0.899 nan 8.190 nan 0.000 0.426 205 A N 5.807 128.429 122.820 -0.331 0.000 2.359 205 A HA 0.959 5.279 4.320 -0.000 0.000 0.303 205 A C -1.012 176.537 177.584 -0.059 0.000 1.066 205 A CA -0.465 51.441 52.037 -0.218 0.000 0.730 205 A CB 1.122 19.995 19.000 -0.212 0.000 1.211 205 A HN 1.051 nan 8.150 nan 0.000 0.439 206 F N 1.011 120.907 119.950 -0.089 0.000 2.556 206 F HA 0.838 5.365 4.527 -0.000 0.000 0.314 206 F C 0.327 176.115 175.800 -0.020 0.000 1.106 206 F CA -0.806 57.170 58.000 -0.040 0.000 0.911 206 F CB 1.180 40.185 39.000 0.009 0.000 1.190 206 F HN 0.690 nan 8.300 nan 0.000 0.448 207 G N 1.197 110.065 108.800 0.114 0.000 2.522 207 G HA2 0.358 4.318 3.960 -0.000 0.000 0.304 207 G HA3 0.358 4.318 3.960 -0.000 0.000 0.304 207 G C 0.464 175.455 174.900 0.153 0.000 1.210 207 G CA -0.366 44.763 45.100 0.049 0.000 0.960 207 G HN 0.841 nan 8.290 nan 0.000 0.497 208 T N -0.789 113.814 114.554 0.081 0.000 2.718 208 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 208 T C 0.818 175.561 174.700 0.072 0.000 1.033 208 T CA 1.964 64.111 62.100 0.079 0.000 1.151 208 T CB -0.072 68.817 68.868 0.035 0.000 0.853 208 T HN 0.513 nan 8.240 nan 0.000 0.466 209 E N -0.923 119.313 120.200 0.060 0.000 2.408 209 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 209 E C -0.302 176.323 176.600 0.042 0.000 0.935 209 E CA 0.192 56.615 56.400 0.039 0.000 0.775 209 E CB 2.009 31.723 29.700 0.022 0.000 1.277 209 E HN 0.396 nan 8.360 nan 0.000 0.455 210 G N 1.170 109.986 108.800 0.027 0.000 2.746 210 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.685 210 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.685 210 G C -0.180 174.735 174.900 0.025 0.000 1.350 210 G CA -0.213 44.899 45.100 0.020 0.000 0.837 210 G HN 0.577 nan 8.290 nan 0.000 0.564 211 T N 2.279 116.841 114.554 0.014 0.000 2.946 211 T HA 0.465 4.815 4.350 -0.000 0.000 0.311 211 T C -1.136 173.576 174.700 0.021 0.000 1.063 211 T CA 0.282 62.388 62.100 0.009 0.000 1.139 211 T CB 0.163 69.032 68.868 0.001 0.000 0.994 211 T HN 0.656 nan 8.240 nan 0.000 0.547 212 P HA 0.324 nan 4.420 nan 0.000 0.279 212 P C -0.859 176.430 177.300 -0.018 0.000 1.252 212 P CA -0.568 62.548 63.100 0.027 0.000 0.811 212 P CB 0.542 32.263 31.700 0.035 0.000 1.035 213 E N 1.340 121.517 120.200 -0.037 0.000 2.180 213 E HA 0.248 4.598 4.350 -0.000 0.000 0.283 213 E C -0.666 175.867 176.600 -0.112 0.000 1.061 213 E CA -0.018 56.345 56.400 -0.062 0.000 0.861 213 E CB -0.382 29.282 29.700 -0.061 0.000 1.056 213 E HN 0.250 nan 8.360 nan 0.000 0.407 214 I N 4.198 124.710 120.570 -0.097 0.000 2.412 214 I HA 0.345 4.515 4.170 -0.000 0.000 0.296 214 I C -0.415 175.646 176.117 -0.094 0.000 0.987 214 I CA -0.731 60.487 61.300 -0.137 0.000 1.180 214 I CB 2.008 39.939 38.000 -0.116 0.000 1.340 214 I HN 0.449 nan 8.210 nan 0.000 0.455 215 T N 3.768 118.234 114.554 -0.148 0.000 3.050 215 T HA 0.328 4.677 4.350 -0.000 0.000 0.310 215 T C -0.365 174.300 174.700 -0.058 0.000 0.978 215 T CA -0.579 61.488 62.100 -0.056 0.000 1.013 215 T CB 0.629 69.462 68.868 -0.059 0.000 1.000 215 T HN 0.381 nan 8.240 nan 0.000 0.447 216 H N 1.901 120.989 119.070 0.030 0.000 2.505 216 H HA 0.491 5.047 4.556 -0.000 0.000 0.355 216 H C 0.947 176.345 175.328 0.116 0.000 1.179 216 H CA -0.019 56.073 56.048 0.074 0.000 1.343 216 H CB 1.581 31.376 29.762 0.054 0.000 1.501 216 H HN 0.688 nan 8.280 nan 0.000 0.569 217 T N -0.683 114.061 114.554 0.317 0.000 2.892 217 T HA 0.273 4.623 4.350 -0.000 0.000 0.280 217 T C 0.068 174.899 174.700 0.218 0.000 1.004 217 T CA -1.146 61.137 62.100 0.306 0.000 0.950 217 T CB 0.768 69.936 68.868 0.500 0.000 1.309 217 T HN 0.514 nan 8.240 nan 0.000 0.592 218 E N 0.311 120.588 120.200 0.128 0.000 2.418 218 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 218 E C -0.353 176.243 176.600 -0.007 0.000 1.070 218 E CA -0.770 55.632 56.400 0.002 0.000 0.931 218 E CB 0.110 29.750 29.700 -0.099 0.000 0.954 218 E HN 0.408 nan 8.360 nan 0.000 0.439 219 V N 2.753 122.627 119.914 -0.066 0.000 2.617 219 V HA -0.106 4.014 4.120 -0.000 0.000 0.304 219 V C 0.417 176.397 176.094 -0.190 0.000 1.040 219 V CA 0.644 62.852 62.300 -0.152 0.000 1.149 219 V CB -0.568 31.128 31.823 -0.212 0.000 0.914 219 V HN 0.765 nan 8.190 nan 0.000 0.487 220 F N 2.732 122.450 119.950 -0.387 0.000 2.688 220 F HA 0.532 5.058 4.527 -0.000 0.000 0.310 220 F C 0.217 175.869 175.800 -0.247 0.000 1.098 220 F CA -0.500 57.250 58.000 -0.417 0.000 1.228 220 F CB -0.301 38.307 39.000 -0.654 0.000 1.042 220 F HN 0.693 nan 8.300 nan 0.000 0.557 221 H N -2.175 116.555 119.070 -0.567 0.000 3.060 221 H HA 0.646 5.202 4.556 -0.000 0.000 0.330 221 H C -3.456 171.672 175.328 -0.333 0.000 1.305 221 H CA -2.210 53.562 56.048 -0.460 0.000 1.209 221 H CB 0.563 29.872 29.762 -0.754 0.000 1.913 221 H HN -0.196 nan 8.280 nan 0.000 0.534 222 P HA 0.119 nan 4.420 nan 0.000 0.274 222 P C -0.105 177.120 177.300 -0.126 0.000 1.256 222 P CA -0.389 62.616 63.100 -0.159 0.000 0.795 222 P CB 1.258 32.883 31.700 -0.124 0.000 1.038 223 E N -0.017 120.108 120.200 -0.125 0.000 2.482 223 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 223 E C 0.400 176.930 176.600 -0.117 0.000 1.047 223 E CA 0.710 57.072 56.400 -0.064 0.000 0.869 223 E CB -0.117 29.566 29.700 -0.028 0.000 0.836 223 E HN 0.532 nan 8.360 nan 0.000 0.520 224 D N 0.357 120.588 120.400 -0.281 0.000 2.440 224 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 224 D C -0.082 175.655 176.300 -0.937 0.000 1.150 224 D CA -0.111 53.560 54.000 -0.547 0.000 0.832 224 D CB -0.066 40.598 40.800 -0.226 0.000 0.992 224 D HN -0.017 nan 8.370 nan 0.000 0.502 225 E N 0.604 120.372 120.200 -0.719 0.000 2.063 225 E HA 0.231 4.580 4.350 -0.000 0.000 0.265 225 E C -0.980 175.220 176.600 -0.668 0.000 0.919 225 E CA -0.729 55.292 56.400 -0.631 0.000 0.756 225 E CB 0.382 29.926 29.700 -0.260 0.000 1.120 225 E HN -0.106 nan 8.360 nan 0.000 0.414 226 F N 4.550 124.245 119.950 -0.425 0.000 2.438 226 F HA 0.220 4.747 4.527 -0.000 0.000 0.360 226 F C -0.072 175.392 175.800 -0.560 0.000 1.118 226 F CA -0.786 56.824 58.000 -0.650 0.000 1.164 226 F CB 0.123 38.402 39.000 -1.200 0.000 1.131 226 F HN 0.337 nan 8.300 nan 0.000 0.527 227 L N 5.325 126.339 121.223 -0.349 0.000 2.281 227 L HA 0.327 4.666 4.340 -0.000 0.000 0.285 227 L C 0.528 177.443 176.870 0.074 0.000 1.074 227 L CA -0.433 54.176 54.840 -0.386 0.000 0.817 227 L CB 0.265 41.570 42.059 -1.256 0.000 1.168 227 L HN 0.506 nan 8.230 nan 0.000 0.434 228 I N 0.129 120.926 120.570 0.378 0.000 3.045 228 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 228 I C 0.992 177.315 176.117 0.344 0.000 1.238 228 I CA 0.011 61.563 61.300 0.421 0.000 1.396 228 I CB 0.447 38.671 38.000 0.373 0.000 1.355 228 I HN 0.525 nan 8.210 nan 0.000 0.601 229 N N 1.478 120.211 118.700 0.054 0.000 2.512 229 N HA -0.076 4.663 4.740 -0.000 0.000 0.183 229 N C -0.156 174.935 175.510 -0.698 0.000 1.073 229 N CA 0.954 53.746 53.050 -0.431 0.000 0.911 229 N CB -0.403 37.390 38.487 -1.157 0.000 0.964 229 N HN 0.677 nan 8.380 nan 0.000 0.447 230 H N -0.011 118.904 119.070 -0.258 0.000 2.351 230 H HA 0.265 4.820 4.556 -0.000 0.000 0.232 230 H C -2.153 173.067 175.328 -0.179 0.000 1.452 230 H CA -1.594 54.339 56.048 -0.192 0.000 1.236 230 H CB 0.527 30.168 29.762 -0.202 0.000 1.579 230 H HN 0.144 nan 8.280 nan 0.000 0.535 231 P HA 0.147 nan 4.420 nan 0.000 0.272 231 P C -0.197 177.002 177.300 -0.167 0.000 1.230 231 P CA -0.309 62.422 63.100 -0.615 0.000 0.788 231 P CB 1.242 31.871 31.700 -1.786 0.000 0.949 232 A N 1.952 124.706 122.820 -0.110 0.000 2.301 232 A HA 0.499 4.818 4.320 -0.000 0.000 0.312 232 A C -1.284 176.256 177.584 -0.073 0.000 1.182 232 A CA -0.329 51.756 52.037 0.081 0.000 0.826 232 A CB 0.197 19.299 19.000 0.171 0.000 1.134 232 A HN 0.579 nan 8.150 nan 0.000 0.501 233 Y N 1.984 122.174 120.300 -0.184 0.000 2.354 233 Y HA 0.531 5.081 4.550 -0.000 0.000 0.330 233 Y C -0.213 175.609 175.900 -0.131 0.000 1.011 233 Y CA -0.889 56.949 58.100 -0.437 0.000 1.099 233 Y CB 2.037 39.856 38.460 -1.068 0.000 1.179 233 Y HN 0.571 nan 8.280 nan 0.000 0.442 234 S N 5.735 121.143 115.700 -0.487 0.000 2.423 234 S HA 0.174 4.644 4.470 -0.000 0.000 0.317 234 S C 0.830 174.974 174.600 -0.761 0.000 1.065 234 S CA -0.429 57.561 58.200 -0.349 0.000 1.111 234 S CB 0.937 64.154 63.200 0.029 0.000 0.968 234 S HN 1.005 nan 8.310 nan 0.000 0.474 235 Q N 4.324 123.668 119.800 -0.761 0.000 2.124 235 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 235 Q C 1.621 177.474 176.000 -0.245 0.000 0.977 235 Q CA 1.483 56.911 55.803 -0.626 0.000 0.850 235 Q CB 0.032 28.650 28.738 -0.201 0.000 0.901 235 Q HN 0.717 nan 8.270 nan 0.000 0.429 236 K N -0.455 119.856 120.400 -0.147 0.000 2.057 236 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 236 K C 1.958 178.525 176.600 -0.055 0.000 1.050 236 K CA 1.059 57.307 56.287 -0.065 0.000 0.935 236 K CB -0.057 32.420 32.500 -0.038 0.000 0.715 236 K HN 0.204 nan 8.250 nan 0.000 0.439 237 A N 0.492 123.275 122.820 -0.061 0.000 2.066 237 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 237 A C 1.423 178.962 177.584 -0.075 0.000 1.157 237 A CA 1.066 53.091 52.037 -0.020 0.000 0.670 237 A CB -0.536 18.519 19.000 0.093 0.000 0.804 237 A HN 0.430 nan 8.150 nan 0.000 0.453 238 G N -0.910 107.807 108.800 -0.137 0.000 2.273 238 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 238 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 238 G C 0.118 174.947 174.900 -0.119 0.000 1.047 238 G CA 0.653 45.697 45.100 -0.094 0.000 0.869 238 G HN 0.756 nan 8.290 nan 0.000 0.502 239 R N -0.156 120.218 120.500 -0.209 0.000 2.343 239 R HA 0.711 5.051 4.340 -0.000 0.000 0.320 239 R C -0.326 175.798 176.300 -0.293 0.000 0.956 239 R CA -0.991 54.915 56.100 -0.322 0.000 0.836 239 R CB 0.741 30.685 30.300 -0.593 0.000 1.151 239 R HN 0.258 nan 8.270 nan 0.000 0.450 240 L N 5.489 126.519 121.223 -0.322 0.000 2.296 240 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 240 L C -1.187 175.477 176.870 -0.343 0.000 1.023 240 L CA -0.999 53.600 54.840 -0.403 0.000 0.812 240 L CB 1.702 43.383 42.059 -0.629 0.000 1.223 240 L HN 0.456 nan 8.230 nan 0.000 0.421 241 V N 4.700 124.428 119.914 -0.310 0.000 2.376 241 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 241 V C -0.984 175.066 176.094 -0.072 0.000 1.015 241 V CA -0.532 61.670 62.300 -0.163 0.000 0.834 241 V CB 1.734 33.465 31.823 -0.153 0.000 1.001 241 V HN 0.659 nan 8.190 nan 0.000 0.428 242 W N 8.477 129.746 121.300 -0.052 0.000 2.413 242 W HA 0.516 5.176 4.660 -0.000 0.000 0.308 242 W C -2.936 173.623 176.519 0.067 0.000 0.997 242 W CA -2.809 54.530 57.345 -0.010 0.000 1.447 242 W CB 2.187 31.626 29.460 -0.035 0.000 1.263 242 W HN 0.388 nan 8.180 nan 0.000 0.416 243 P HA 0.217 nan 4.420 nan 0.000 0.281 243 P C 0.257 177.734 177.300 0.295 0.000 1.249 243 P CA 0.232 63.501 63.100 0.283 0.000 0.810 243 P CB 1.356 33.184 31.700 0.213 0.000 1.008 244 T N -1.030 113.627 114.554 0.171 0.000 2.849 244 T HA 0.210 4.560 4.350 -0.000 0.000 0.276 244 T C 0.853 175.702 174.700 0.249 0.000 0.971 244 T CA -0.118 62.055 62.100 0.122 0.000 0.949 244 T CB 0.027 68.893 68.868 -0.003 0.000 1.093 244 T HN 0.158 nan 8.240 nan 0.000 0.545 245 Y N 0.804 121.139 120.300 0.058 0.000 2.384 245 Y HA -0.009 4.541 4.550 -0.000 0.000 0.289 245 Y C 2.898 178.803 175.900 0.008 0.000 1.152 245 Y CA 1.470 59.594 58.100 0.040 0.000 1.258 245 Y CB -1.358 37.100 38.460 -0.003 0.000 0.979 245 Y HN 0.892 nan 8.280 nan 0.000 0.549 246 T N -4.808 109.837 114.554 0.151 0.000 3.086 246 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 246 T C 1.708 176.450 174.700 0.070 0.000 1.074 246 T CA 0.460 62.606 62.100 0.076 0.000 0.988 246 T CB 0.005 68.885 68.868 0.020 0.000 0.988 246 T HN 0.372 nan 8.240 nan 0.000 0.530 247 G N 1.771 110.625 108.800 0.090 0.000 2.157 247 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 247 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 247 G C -0.014 174.901 174.900 0.026 0.000 0.979 247 G CA 0.208 45.354 45.100 0.075 0.000 0.650 247 G HN 0.854 nan 8.290 nan 0.000 0.529 248 K N 0.254 120.649 120.400 -0.008 0.000 2.382 248 K HA 0.500 4.820 4.320 -0.000 0.000 0.275 248 K C -0.273 176.276 176.600 -0.084 0.000 1.009 248 K CA -0.149 56.091 56.287 -0.078 0.000 0.970 248 K CB 0.156 32.571 32.500 -0.143 0.000 0.934 248 K HN 0.221 nan 8.250 nan 0.000 0.479 249 I N 4.361 124.862 120.570 -0.116 0.000 2.439 249 I HA 0.137 4.307 4.170 -0.000 0.000 0.285 249 I C -0.410 175.655 176.117 -0.087 0.000 1.021 249 I CA -0.719 60.557 61.300 -0.041 0.000 1.091 249 I CB 1.440 39.450 38.000 0.017 0.000 1.242 249 I HN 0.574 nan 8.210 nan 0.000 0.439 250 H N 6.614 125.768 119.070 0.140 0.000 2.742 250 H HA 0.316 4.872 4.556 -0.000 0.000 0.302 250 H C -0.639 174.750 175.328 0.101 0.000 1.069 250 H CA -0.055 56.105 56.048 0.187 0.000 1.446 250 H CB 0.939 30.919 29.762 0.363 0.000 1.462 250 H HN 0.501 nan 8.280 nan 0.000 0.499 251 Q N 3.223 123.098 119.800 0.124 0.000 2.316 251 Q HA 0.421 4.761 4.340 -0.000 0.000 0.264 251 Q C -0.595 175.341 176.000 -0.106 0.000 0.987 251 Q CA -0.872 54.917 55.803 -0.023 0.000 0.852 251 Q CB 2.008 30.702 28.738 -0.073 0.000 1.287 251 Q HN 0.449 nan 8.270 nan 0.000 0.448 252 I N 1.419 121.830 120.570 -0.266 0.000 2.436 252 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 252 I C -0.537 175.312 176.117 -0.448 0.000 1.010 252 I CA -0.589 60.419 61.300 -0.487 0.000 1.098 252 I CB 1.649 39.194 38.000 -0.758 0.000 1.266 252 I HN 0.412 nan 8.210 nan 0.000 0.434 253 D N 6.589 126.736 120.400 -0.421 0.000 2.359 253 D HA 0.309 4.948 4.640 -0.000 0.000 0.230 253 D C 0.196 176.259 176.300 -0.394 0.000 1.118 253 D CA -0.055 53.748 54.000 -0.328 0.000 0.844 253 D CB 1.054 41.720 40.800 -0.223 0.000 1.059 253 D HN 0.500 nan 8.370 nan 0.000 0.493 254 L N 2.838 123.831 121.223 -0.383 0.000 2.728 254 L HA 0.035 4.375 4.340 -0.000 0.000 0.238 254 L C 2.131 178.874 176.870 -0.211 0.000 1.143 254 L CA -0.075 54.492 54.840 -0.455 0.000 0.937 254 L CB 0.035 41.723 42.059 -0.619 0.000 1.225 254 L HN 0.324 nan 8.230 nan 0.000 0.507 255 S N -0.614 115.000 115.700 -0.142 0.000 2.442 255 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 255 S C 1.914 176.494 174.600 -0.033 0.000 1.007 255 S CA 1.274 59.434 58.200 -0.066 0.000 0.965 255 S CB -0.337 62.827 63.200 -0.060 0.000 0.773 255 S HN 0.528 nan 8.310 nan 0.000 0.504 256 S N -0.112 115.561 115.700 -0.045 0.000 2.575 256 S HA 0.497 4.967 4.470 -0.000 0.000 0.215 256 S C 1.511 176.131 174.600 0.033 0.000 0.966 256 S CA 0.288 58.482 58.200 -0.009 0.000 0.911 256 S CB -0.371 62.818 63.200 -0.018 0.000 0.780 256 S HN 1.446 nan 8.310 nan 0.000 0.514 257 G N 0.686 109.522 108.800 0.059 0.000 2.148 257 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.254 257 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.254 257 G C -0.520 174.594 174.900 0.357 0.000 0.981 257 G CA 0.263 45.490 45.100 0.212 0.000 0.670 257 G HN 0.564 nan 8.290 nan 0.000 0.528 258 D N -0.150 120.348 120.400 0.162 0.000 2.879 258 D HA 0.606 5.246 4.640 -0.000 0.000 0.236 258 D C 0.315 176.559 176.300 -0.094 0.000 1.171 258 D CA 0.401 54.502 54.000 0.169 0.000 0.868 258 D CB 1.546 42.395 40.800 0.082 0.000 1.598 258 D HN 0.607 nan 8.370 nan 0.000 0.497 259 A N 2.796 125.527 122.820 -0.147 0.000 2.484 259 A HA 0.133 4.453 4.320 -0.000 0.000 0.268 259 A C 0.286 177.627 177.584 -0.405 0.000 1.114 259 A CA 0.315 52.049 52.037 -0.505 0.000 0.780 259 A CB -0.020 18.641 19.000 -0.565 0.000 1.061 259 A HN 0.290 nan 8.150 nan 0.000 0.505 260 K N 2.738 122.888 120.400 -0.417 0.000 2.263 260 K HA 0.368 4.688 4.320 -0.000 0.000 0.272 260 K C -1.298 175.088 176.600 -0.356 0.000 1.033 260 K CA -0.075 56.062 56.287 -0.250 0.000 0.884 260 K CB 0.942 33.355 32.500 -0.145 0.000 1.107 260 K HN 0.611 nan 8.250 nan 0.000 0.460 261 F N 3.045 122.930 119.950 -0.108 0.000 2.427 261 F HA 0.138 4.665 4.527 -0.000 0.000 0.352 261 F C 0.490 176.248 175.800 -0.070 0.000 1.100 261 F CA -0.615 57.317 58.000 -0.114 0.000 1.191 261 F CB 0.418 39.365 39.000 -0.088 0.000 1.128 261 F HN 0.164 nan 8.300 nan 0.000 0.533 262 L N 4.720 125.986 121.223 0.071 0.000 2.375 262 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 262 L C -1.994 174.920 176.870 0.074 0.000 1.058 262 L CA -2.755 52.106 54.840 0.035 0.000 0.803 262 L CB 0.075 42.118 42.059 -0.027 0.000 1.212 262 L HN 0.360 nan 8.230 nan 0.000 0.451 263 P HA 0.179 nan 4.420 nan 0.000 0.265 263 P C -0.903 176.415 177.300 0.030 0.000 1.193 263 P CA -0.242 62.880 63.100 0.038 0.000 0.765 263 P CB 0.339 32.048 31.700 0.016 0.000 0.823 264 A N 2.715 125.549 122.820 0.024 0.000 2.366 264 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 264 A C -0.238 177.319 177.584 -0.045 0.000 1.084 264 A CA -0.121 51.900 52.037 -0.027 0.000 0.794 264 A CB 0.385 19.337 19.000 -0.079 0.000 1.034 264 A HN 0.438 nan 8.150 nan 0.000 0.491 265 V N 1.207 121.081 119.914 -0.067 0.000 2.888 265 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 265 V C -1.107 174.949 176.094 -0.063 0.000 1.114 265 V CA -0.737 61.532 62.300 -0.052 0.000 0.940 265 V CB 2.197 34.000 31.823 -0.033 0.000 1.021 265 V HN 0.990 nan 8.190 nan 0.000 0.426 266 E N 3.166 123.332 120.200 -0.056 0.000 2.174 266 E HA 0.462 4.812 4.350 -0.000 0.000 0.282 266 E C 0.577 177.149 176.600 -0.047 0.000 0.992 266 E CA 0.009 56.377 56.400 -0.052 0.000 0.803 266 E CB 2.071 31.741 29.700 -0.051 0.000 1.090 266 E HN 0.757 nan 8.360 nan 0.000 0.396 267 A N 4.092 126.893 122.820 -0.032 0.000 2.016 267 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 267 A C 0.877 178.427 177.584 -0.058 0.000 1.162 267 A CA 0.622 52.638 52.037 -0.035 0.000 0.662 267 A CB 0.109 19.109 19.000 -0.001 0.000 0.812 267 A HN 0.502 nan 8.150 nan 0.000 0.450 268 L N 0.869 122.064 121.223 -0.047 0.000 2.317 268 L HA 0.348 4.687 4.340 -0.000 0.000 0.281 268 L C 0.732 177.551 176.870 -0.084 0.000 1.024 268 L CA -0.715 54.081 54.840 -0.073 0.000 0.810 268 L CB 1.832 43.885 42.059 -0.010 0.000 1.240 268 L HN 0.282 nan 8.230 nan 0.000 0.427 269 T N -2.276 112.203 114.554 -0.126 0.000 2.856 269 T HA -0.004 4.346 4.350 -0.000 0.000 0.306 269 T C 1.009 175.666 174.700 -0.072 0.000 1.062 269 T CA -0.200 61.837 62.100 -0.104 0.000 1.083 269 T CB 0.997 69.786 68.868 -0.131 0.000 0.984 269 T HN 0.814 nan 8.240 nan 0.000 0.542 270 E N 1.071 121.238 120.200 -0.055 0.000 2.118 270 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 270 E C 2.228 178.812 176.600 -0.027 0.000 0.992 270 E CA 1.305 57.684 56.400 -0.035 0.000 0.804 270 E CB -0.621 29.060 29.700 -0.032 0.000 0.741 270 E HN 0.828 nan 8.360 nan 0.000 0.458 271 A N 0.890 123.684 122.820 -0.043 0.000 1.873 271 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 271 A C 1.962 179.538 177.584 -0.013 0.000 1.186 271 A CA 1.518 53.536 52.037 -0.032 0.000 0.616 271 A CB -0.541 18.429 19.000 -0.049 0.000 0.823 271 A HN 0.337 nan 8.150 nan 0.000 0.442 272 E N -0.403 119.751 120.200 -0.078 0.000 2.065 272 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 272 E C 2.330 179.019 176.600 0.148 0.000 1.016 272 E CA 1.633 57.990 56.400 -0.072 0.000 0.818 272 E CB -0.203 29.287 29.700 -0.351 0.000 0.749 272 E HN 0.520 nan 8.360 nan 0.000 0.453 273 R N 0.058 120.600 120.500 0.070 0.000 2.103 273 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 273 R C 2.379 178.721 176.300 0.072 0.000 1.142 273 R CA 1.243 57.393 56.100 0.082 0.000 0.960 273 R CB -0.367 29.953 30.300 0.033 0.000 0.858 273 R HN 0.149 nan 8.270 nan 0.000 0.439 274 A N 1.061 123.912 122.820 0.051 0.000 1.933 274 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 274 A C 1.517 179.137 177.584 0.059 0.000 1.175 274 A CA 1.592 53.652 52.037 0.039 0.000 0.628 274 A CB -0.299 18.715 19.000 0.023 0.000 0.814 274 A HN 0.153 nan 8.150 nan 0.000 0.444 275 D N -1.210 119.255 120.400 0.109 0.000 2.378 275 D HA 0.194 4.834 4.640 -0.000 0.000 0.227 275 D C 1.338 177.696 176.300 0.097 0.000 1.012 275 D CA 1.160 55.245 54.000 0.140 0.000 0.905 275 D CB -0.045 40.905 40.800 0.250 0.000 0.895 275 D HN 0.622 nan 8.370 nan 0.000 0.532 276 G N 0.067 108.909 108.800 0.070 0.000 2.157 276 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 276 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 276 G C -0.142 174.703 174.900 -0.092 0.000 0.982 276 G CA -0.331 44.746 45.100 -0.038 0.000 0.650 276 G HN 0.159 nan 8.290 nan 0.000 0.527 277 W N 0.856 122.126 121.300 -0.050 0.000 2.266 277 W HA 0.764 5.424 4.660 -0.000 0.000 0.317 277 W C 1.024 177.524 176.519 -0.031 0.000 1.310 277 W CA -0.077 57.237 57.345 -0.053 0.000 1.207 277 W CB 0.568 29.979 29.460 -0.082 0.000 1.199 277 W HN 0.186 nan 8.180 nan 0.000 0.544 278 R N 3.362 123.966 120.500 0.173 0.000 2.680 278 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 278 R C -2.551 173.836 176.300 0.145 0.000 1.026 278 R CA -2.052 54.123 56.100 0.125 0.000 0.889 278 R CB 1.928 32.253 30.300 0.042 0.000 1.241 278 R HN 0.102 nan 8.270 nan 0.000 0.463 279 P HA 0.116 nan 4.420 nan 0.000 0.268 279 P C -0.557 176.817 177.300 0.124 0.000 1.208 279 P CA 0.042 63.234 63.100 0.153 0.000 0.777 279 P CB 0.744 32.540 31.700 0.160 0.000 0.875 280 G N -0.864 108.015 108.800 0.131 0.000 2.733 280 G HA2 0.606 4.566 3.960 -0.000 0.000 0.297 280 G HA3 0.606 4.566 3.960 -0.000 0.000 0.297 280 G C -0.661 174.313 174.900 0.122 0.000 1.452 280 G CA 0.036 45.201 45.100 0.107 0.000 0.940 280 G HN 0.814 nan 8.290 nan 0.000 0.547 281 G N -0.049 108.827 108.800 0.127 0.000 2.240 281 G HA2 0.069 4.029 3.960 -0.000 0.000 0.199 281 G HA3 0.069 4.029 3.960 -0.000 0.000 0.199 281 G C 0.228 175.265 174.900 0.227 0.000 1.342 281 G CA 0.398 45.595 45.100 0.163 0.000 1.145 281 G HN 1.047 nan 8.290 nan 0.000 0.477 282 W N 0.368 121.623 121.300 -0.076 0.000 4.252 282 W HA 0.331 4.991 4.660 -0.000 0.000 0.192 282 W C 0.372 176.621 176.519 -0.450 0.000 2.591 282 W CA 0.551 57.735 57.345 -0.269 0.000 2.174 282 W CB 0.138 29.464 29.460 -0.223 0.000 1.743 282 W HN 0.460 nan 8.180 nan 0.000 0.516 283 Q N 2.586 122.300 119.800 -0.143 0.000 2.664 283 Q HA 0.006 4.346 4.340 -0.000 0.000 0.223 283 Q C 0.868 176.916 176.000 0.080 0.000 1.298 283 Q CA 0.187 55.955 55.803 -0.058 0.000 0.965 283 Q CB 0.823 29.625 28.738 0.107 0.000 1.510 283 Q HN 0.375 nan 8.270 nan 0.000 0.567 284 Q N 0.202 120.052 119.800 0.083 0.000 2.297 284 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 284 Q C 0.466 176.565 176.000 0.165 0.000 0.962 284 Q CA 0.598 56.483 55.803 0.137 0.000 0.879 284 Q CB 0.604 29.429 28.738 0.146 0.000 0.947 284 Q HN 0.350 nan 8.270 nan 0.000 0.462 285 V N -0.585 119.431 119.914 0.169 0.000 2.823 285 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 285 V C -1.683 174.548 176.094 0.228 0.000 1.072 285 V CA -0.655 61.763 62.300 0.196 0.000 0.937 285 V CB 1.878 33.800 31.823 0.165 0.000 1.013 285 V HN 0.075 nan 8.190 nan 0.000 0.430 286 A N 4.762 127.759 122.820 0.295 0.000 2.469 286 A HA 0.884 5.203 4.320 -0.000 0.000 0.299 286 A C -2.022 175.846 177.584 0.474 0.000 1.098 286 A CA -0.569 51.658 52.037 0.316 0.000 0.737 286 A CB 1.829 20.940 19.000 0.185 0.000 1.312 286 A HN 1.408 nan 8.150 nan 0.000 0.414 287 Y N 1.558 122.010 120.300 0.254 0.000 2.354 287 Y HA 0.456 5.006 4.550 -0.000 0.000 0.330 287 Y C -0.791 175.254 175.900 0.240 0.000 1.011 287 Y CA -0.550 57.704 58.100 0.257 0.000 1.099 287 Y CB 1.352 39.886 38.460 0.125 0.000 1.179 287 Y HN 0.826 nan 8.280 nan 0.000 0.442 288 H N 7.247 126.144 119.070 -0.288 0.000 2.594 288 H HA 0.308 4.864 4.556 -0.000 0.000 0.304 288 H C 0.774 175.683 175.328 -0.698 0.000 1.068 288 H CA 0.020 55.900 56.048 -0.280 0.000 1.308 288 H CB 1.229 30.985 29.762 -0.010 0.000 1.409 288 H HN 1.041 nan 8.280 nan 0.000 0.460 289 R N 3.638 123.706 120.500 -0.721 0.000 2.070 289 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 289 R C 1.943 178.126 176.300 -0.195 0.000 1.138 289 R CA 1.681 57.520 56.100 -0.434 0.000 0.936 289 R CB -0.259 29.936 30.300 -0.175 0.000 0.839 289 R HN 0.658 nan 8.270 nan 0.000 0.429 290 A N 0.822 123.552 122.820 -0.151 0.000 1.940 290 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 290 A C 2.129 179.796 177.584 0.139 0.000 1.176 290 A CA 1.317 53.387 52.037 0.055 0.000 0.631 290 A CB -0.429 18.646 19.000 0.126 0.000 0.814 290 A HN 0.397 nan 8.150 nan 0.000 0.446 291 L N -1.516 119.905 121.223 0.329 0.000 2.509 291 L HA 0.029 4.369 4.340 -0.000 0.000 0.222 291 L C 0.608 177.496 176.870 0.030 0.000 1.123 291 L CA 0.538 55.446 54.840 0.113 0.000 0.856 291 L CB -0.199 41.834 42.059 -0.044 0.000 0.985 291 L HN 0.439 nan 8.230 nan 0.000 0.456 292 D N 1.288 121.666 120.400 -0.036 0.000 2.699 292 D HA -0.205 4.435 4.640 -0.000 0.000 0.239 292 D C 0.081 176.385 176.300 0.008 0.000 1.136 292 D CA 0.672 54.656 54.000 -0.026 0.000 0.668 292 D CB -0.329 40.524 40.800 0.089 0.000 1.060 292 D HN 0.292 nan 8.370 nan 0.000 0.429 293 R N -0.067 120.374 120.500 -0.099 0.000 2.740 293 R HA 0.742 5.082 4.340 -0.000 0.000 0.282 293 R C -0.020 176.279 176.300 -0.002 0.000 0.969 293 R CA -1.005 55.045 56.100 -0.083 0.000 0.918 293 R CB 1.467 31.631 30.300 -0.226 0.000 1.175 293 R HN 0.104 nan 8.270 nan 0.000 0.464 294 I N 2.346 122.868 120.570 -0.080 0.000 2.412 294 I HA 0.335 4.505 4.170 -0.000 0.000 0.296 294 I C -1.008 174.927 176.117 -0.303 0.000 0.987 294 I CA -0.813 60.508 61.300 0.036 0.000 1.180 294 I CB 1.075 39.139 38.000 0.106 0.000 1.340 294 I HN 0.397 nan 8.210 nan 0.000 0.455 295 Y N 6.242 126.612 120.300 0.117 0.000 2.341 295 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 295 Y C -0.583 175.381 175.900 0.108 0.000 0.965 295 Y CA -0.949 57.208 58.100 0.096 0.000 1.108 295 Y CB 1.654 40.183 38.460 0.116 0.000 1.180 295 Y HN 0.345 nan 8.280 nan 0.000 0.458 296 L N 3.962 125.300 121.223 0.190 0.000 2.410 296 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 296 L C -1.391 175.592 176.870 0.187 0.000 0.983 296 L CA -0.652 54.293 54.840 0.174 0.000 0.822 296 L CB 1.624 43.757 42.059 0.124 0.000 1.285 296 L HN 0.655 nan 8.230 nan 0.000 0.409 297 L N 5.786 127.124 121.223 0.193 0.000 2.361 297 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 297 L C -0.419 176.585 176.870 0.223 0.000 1.113 297 L CA -0.335 54.628 54.840 0.204 0.000 0.849 297 L CB 0.984 43.149 42.059 0.178 0.000 1.155 297 L HN 0.591 nan 8.230 nan 0.000 0.452 298 V N 0.219 120.313 119.914 0.300 0.000 3.007 298 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 298 V C -1.104 175.276 176.094 0.477 0.000 1.120 298 V CA -0.681 61.835 62.300 0.359 0.000 0.980 298 V CB 2.439 34.485 31.823 0.372 0.000 1.033 298 V HN 0.652 nan 8.190 nan 0.000 0.429 299 D N 0.453 121.020 120.400 0.279 0.000 2.665 299 D HA 0.310 4.950 4.640 -0.000 0.000 0.287 299 D C -1.254 174.669 176.300 -0.629 0.000 1.266 299 D CA -0.472 53.466 54.000 -0.103 0.000 0.830 299 D CB 2.530 43.343 40.800 0.022 0.000 1.356 299 D HN 0.796 nan 8.370 nan 0.000 0.437 300 Q N 1.071 120.186 119.800 -1.142 0.000 2.296 300 Q HA 0.437 4.777 4.340 -0.000 0.000 0.262 300 Q C -0.219 175.554 176.000 -0.378 0.000 0.981 300 Q CA 0.073 55.362 55.803 -0.856 0.000 0.905 300 Q CB 1.285 29.517 28.738 -0.844 0.000 1.186 300 Q HN 0.283 nan 8.270 nan 0.000 0.399 301 R N 0.137 120.492 120.500 -0.242 0.000 2.663 301 R HA 0.328 4.668 4.340 -0.000 0.000 0.267 301 R C -1.532 174.714 176.300 -0.091 0.000 1.038 301 R CA -1.008 55.016 56.100 -0.126 0.000 0.886 301 R CB 0.808 31.061 30.300 -0.079 0.000 1.249 301 R HN 0.496 nan 8.270 nan 0.000 0.463 302 D N 0.646 121.014 120.400 -0.053 0.000 2.390 302 D HA -0.087 4.553 4.640 -0.000 0.000 0.236 302 D C 0.910 177.158 176.300 -0.086 0.000 1.189 302 D CA 0.136 54.111 54.000 -0.042 0.000 0.887 302 D CB 1.056 41.865 40.800 0.015 0.000 1.198 302 D HN 0.682 nan 8.370 nan 0.000 0.444 303 E N 0.899 120.987 120.200 -0.188 0.000 2.338 303 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 303 E C 0.604 176.846 176.600 -0.596 0.000 1.007 303 E CA 0.653 56.794 56.400 -0.432 0.000 0.849 303 E CB -0.207 29.124 29.700 -0.616 0.000 0.774 303 E HN 0.633 nan 8.360 nan 0.000 0.506 304 W N 0.736 122.103 121.300 0.113 0.000 3.194 304 W HA 0.292 4.951 4.660 -0.000 0.000 0.408 304 W C 0.421 177.062 176.519 0.203 0.000 1.072 304 W CA -0.992 56.466 57.345 0.189 0.000 1.953 304 W CB 0.841 30.383 29.460 0.137 0.000 1.091 304 W HN -0.181 nan 8.180 nan 0.000 0.699 305 R N 0.799 121.440 120.500 0.235 0.000 2.935 305 R HA 0.085 4.425 4.340 -0.000 0.000 0.354 305 R C 1.176 177.502 176.300 0.044 0.000 1.206 305 R CA -0.004 56.162 56.100 0.110 0.000 1.082 305 R CB -1.110 29.224 30.300 0.058 0.000 1.431 305 R HN 0.469 nan 8.270 nan 0.000 0.582 306 H N -1.357 117.683 119.070 -0.051 0.000 2.539 306 H HA 0.240 4.796 4.556 -0.000 0.000 0.267 306 H C 0.255 175.575 175.328 -0.013 0.000 0.982 306 H CA 0.114 56.079 56.048 -0.139 0.000 1.146 306 H CB 0.470 29.948 29.762 -0.474 0.000 1.382 306 H HN 0.048 nan 8.280 nan 0.000 0.577 307 K N 1.188 121.466 120.400 -0.204 0.000 2.374 307 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 307 K C 0.434 177.059 176.600 0.041 0.000 1.040 307 K CA 0.286 56.558 56.287 -0.025 0.000 1.085 307 K CB 1.082 33.580 32.500 -0.004 0.000 0.873 307 K HN 0.299 nan 8.250 nan 0.000 0.539 308 T N -0.628 113.934 114.554 0.014 0.000 2.860 308 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 308 T C 0.582 175.315 174.700 0.056 0.000 1.045 308 T CA -0.846 61.273 62.100 0.030 0.000 1.071 308 T CB 1.334 70.213 68.868 0.019 0.000 0.985 308 T HN 0.110 nan 8.240 nan 0.000 0.537 309 A N 2.083 124.935 122.820 0.053 0.000 2.466 309 A HA 0.510 4.830 4.320 -0.000 0.000 0.238 309 A C 0.597 178.223 177.584 0.070 0.000 1.074 309 A CA -0.478 51.599 52.037 0.067 0.000 0.774 309 A CB -0.267 18.768 19.000 0.058 0.000 1.015 309 A HN 0.883 nan 8.150 nan 0.000 0.498 310 S N -0.266 115.489 115.700 0.092 0.000 2.600 310 S HA 0.529 4.999 4.470 -0.000 0.000 0.300 310 S C 0.602 175.250 174.600 0.080 0.000 1.087 310 S CA -0.738 57.534 58.200 0.120 0.000 0.965 310 S CB 1.776 65.083 63.200 0.179 0.000 1.089 310 S HN 0.646 nan 8.310 nan 0.000 0.496 311 R N -0.064 120.473 120.500 0.062 0.000 2.362 311 R HA 0.326 4.666 4.340 -0.000 0.000 0.227 311 R C -1.007 174.923 176.300 -0.618 0.000 0.905 311 R CA 0.387 56.321 56.100 -0.277 0.000 1.067 311 R CB 0.218 30.280 30.300 -0.396 0.000 1.078 311 R HN 0.418 nan 8.270 nan 0.000 0.516 312 F N -0.938 119.115 119.950 0.171 0.000 2.599 312 F HA 0.441 4.968 4.527 -0.000 0.000 0.311 312 F C -0.412 175.494 175.800 0.177 0.000 1.076 312 F CA -1.281 56.843 58.000 0.206 0.000 0.937 312 F CB 1.759 40.957 39.000 0.329 0.000 1.282 312 F HN -0.446 nan 8.300 nan 0.000 0.460 313 V N 2.791 122.902 119.914 0.329 0.000 2.483 313 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 313 V C -0.717 175.432 176.094 0.092 0.000 1.027 313 V CA -0.985 61.457 62.300 0.236 0.000 0.855 313 V CB 1.819 33.812 31.823 0.282 0.000 0.995 313 V HN 0.650 nan 8.190 nan 0.000 0.424 314 V N 3.744 123.681 119.914 0.037 0.000 2.509 314 V HA 0.816 4.936 4.120 -0.000 0.000 0.284 314 V C -0.333 175.668 176.094 -0.155 0.000 1.047 314 V CA -0.445 61.790 62.300 -0.108 0.000 0.952 314 V CB 1.545 33.306 31.823 -0.104 0.000 0.988 314 V HN 0.502 nan 8.190 nan 0.000 0.469 315 V N 6.311 126.049 119.914 -0.294 0.000 2.540 315 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 315 V C -0.130 175.777 176.094 -0.312 0.000 1.035 315 V CA -0.442 61.620 62.300 -0.397 0.000 0.873 315 V CB 1.289 32.830 31.823 -0.469 0.000 0.992 315 V HN 1.062 nan 8.190 nan 0.000 0.428 316 L N 0.597 121.647 121.223 -0.289 0.000 2.371 316 L HA 0.777 5.117 4.340 -0.000 0.000 0.262 316 L C -0.527 176.253 176.870 -0.150 0.000 1.006 316 L CA -0.726 54.004 54.840 -0.183 0.000 0.818 316 L CB 2.125 44.112 42.059 -0.120 0.000 1.354 316 L HN 0.507 nan 8.230 nan 0.000 0.415 317 D N 1.486 121.826 120.400 -0.100 0.000 2.371 317 D HA 0.251 4.891 4.640 -0.000 0.000 0.256 317 D C 0.830 177.121 176.300 -0.015 0.000 1.193 317 D CA 0.490 54.456 54.000 -0.056 0.000 0.881 317 D CB 2.216 42.988 40.800 -0.047 0.000 1.143 317 D HN 0.793 nan 8.370 nan 0.000 0.473 318 A N 5.356 128.198 122.820 0.038 0.000 1.930 318 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 318 A C 2.072 179.682 177.584 0.043 0.000 1.175 318 A CA 1.134 53.219 52.037 0.079 0.000 0.627 318 A CB -0.268 18.865 19.000 0.222 0.000 0.815 318 A HN 0.699 nan 8.150 nan 0.000 0.443 319 K N -0.352 120.071 120.400 0.038 0.000 2.057 319 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 319 K C 2.026 178.628 176.600 0.003 0.000 1.049 319 K CA 1.993 58.292 56.287 0.020 0.000 0.931 319 K CB -0.216 32.295 32.500 0.019 0.000 0.714 319 K HN 0.638 nan 8.250 nan 0.000 0.440 320 T N -2.959 111.591 114.554 -0.006 0.000 3.051 320 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 320 T C 1.170 175.856 174.700 -0.023 0.000 1.085 320 T CA 0.247 62.337 62.100 -0.016 0.000 1.109 320 T CB 0.219 69.075 68.868 -0.021 0.000 0.921 320 T HN 0.171 nan 8.240 nan 0.000 0.488 321 G N 2.197 110.981 108.800 -0.028 0.000 2.852 321 G HA2 0.215 4.175 3.960 -0.000 0.000 0.280 321 G HA3 0.215 4.175 3.960 -0.000 0.000 0.280 321 G C -0.178 174.690 174.900 -0.053 0.000 0.731 321 G CA -0.509 44.569 45.100 -0.037 0.000 2.037 321 G HN 0.643 nan 8.290 nan 0.000 0.560 322 E N 1.732 121.899 120.200 -0.054 0.000 2.480 322 E HA -0.020 4.329 4.350 -0.000 0.000 0.258 322 E C 0.760 177.307 176.600 -0.089 0.000 0.984 322 E CA -0.429 55.931 56.400 -0.066 0.000 0.930 322 E CB 0.516 30.181 29.700 -0.057 0.000 0.936 322 E HN 0.448 nan 8.360 nan 0.000 0.466 323 R N 4.553 124.991 120.500 -0.103 0.000 2.502 323 R HA -0.040 4.300 4.340 -0.000 0.000 0.292 323 R C 0.666 176.885 176.300 -0.135 0.000 0.998 323 R CA 0.126 56.146 56.100 -0.133 0.000 1.056 323 R CB 0.341 30.553 30.300 -0.148 0.000 0.939 323 R HN 0.676 nan 8.270 nan 0.000 0.411 324 L N 3.442 124.566 121.223 -0.165 0.000 2.408 324 L HA 0.348 4.688 4.340 -0.000 0.000 0.215 324 L C 0.542 177.299 176.870 -0.189 0.000 1.081 324 L CA 0.329 55.076 54.840 -0.154 0.000 0.840 324 L CB 0.327 42.295 42.059 -0.152 0.000 1.002 324 L HN 0.743 nan 8.230 nan 0.000 0.468 325 A N 0.016 122.663 122.820 -0.289 0.000 2.586 325 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 325 A C -1.497 175.787 177.584 -0.500 0.000 1.062 325 A CA -0.567 51.220 52.037 -0.417 0.000 0.666 325 A CB 1.540 20.148 19.000 -0.653 0.000 1.281 325 A HN -0.056 nan 8.150 nan 0.000 0.421 326 K N 0.892 121.015 120.400 -0.460 0.000 2.565 326 K HA 0.670 4.990 4.320 -0.000 0.000 0.249 326 K C -2.062 174.475 176.600 -0.105 0.000 0.958 326 K CA -0.366 55.737 56.287 -0.307 0.000 0.806 326 K CB 0.883 33.267 32.500 -0.193 0.000 1.194 326 K HN 0.461 nan 8.250 nan 0.000 0.434 327 F N 1.679 121.715 119.950 0.143 0.000 2.480 327 F HA 0.358 4.885 4.527 -0.000 0.000 0.329 327 F C 0.248 176.142 175.800 0.157 0.000 1.091 327 F CA -0.973 57.100 58.000 0.122 0.000 0.972 327 F CB 1.849 40.886 39.000 0.062 0.000 1.150 327 F HN 0.476 nan 8.300 nan 0.000 0.467 328 E N 2.883 123.253 120.200 0.283 0.000 2.130 328 E HA 0.206 4.556 4.350 -0.000 0.000 0.284 328 E C 0.443 176.977 176.600 -0.109 0.000 1.018 328 E CA -0.368 55.996 56.400 -0.060 0.000 0.817 328 E CB 0.741 30.458 29.700 0.029 0.000 1.078 328 E HN 0.538 nan 8.360 nan 0.000 0.396 329 M N 2.341 121.801 119.600 -0.234 0.000 2.388 329 M HA 0.108 4.588 4.480 -0.000 0.000 0.265 329 M C 1.412 177.638 176.300 -0.123 0.000 1.088 329 M CA 1.115 56.333 55.300 -0.137 0.000 1.134 329 M CB -0.483 32.019 32.600 -0.163 0.000 1.384 329 M HN 0.852 nan 8.290 nan 0.000 0.447 330 G N 0.679 109.317 108.800 -0.270 0.000 2.159 330 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.256 330 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.256 330 G C -0.072 174.353 174.900 -0.791 0.000 0.977 330 G CA 0.524 45.365 45.100 -0.432 0.000 0.652 330 G HN 0.564 nan 8.290 nan 0.000 0.531 331 H N -1.076 117.839 119.070 -0.259 0.000 3.017 331 H HA 0.503 5.059 4.556 -0.000 0.000 0.346 331 H C -0.984 174.264 175.328 -0.133 0.000 1.286 331 H CA -0.983 54.911 56.048 -0.256 0.000 1.120 331 H CB 0.926 30.348 29.762 -0.567 0.000 1.860 331 H HN 0.049 nan 8.280 nan 0.000 0.542 332 E N 2.082 122.336 120.200 0.089 0.000 2.070 332 E HA 0.124 4.474 4.350 -0.000 0.000 0.282 332 E C -0.306 176.360 176.600 0.109 0.000 1.104 332 E CA -0.123 56.318 56.400 0.068 0.000 0.876 332 E CB 0.528 30.267 29.700 0.066 0.000 1.055 332 E HN 0.247 nan 8.360 nan 0.000 0.401 333 I N 3.296 123.921 120.570 0.092 0.000 2.321 333 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 333 I C 1.117 177.300 176.117 0.109 0.000 0.998 333 I CA -0.397 60.973 61.300 0.118 0.000 1.227 333 I CB 1.066 39.129 38.000 0.105 0.000 1.368 333 I HN 0.341 nan 8.210 nan 0.000 0.466 334 D N 3.172 123.637 120.400 0.108 0.000 2.277 334 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 334 D C 0.115 176.507 176.300 0.154 0.000 0.970 334 D CA 0.831 54.901 54.000 0.117 0.000 0.874 334 D CB 0.871 41.714 40.800 0.070 0.000 0.982 334 D HN 0.394 nan 8.370 nan 0.000 0.504 335 S N 0.133 115.917 115.700 0.140 0.000 2.541 335 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 335 S C -0.245 174.445 174.600 0.150 0.000 1.112 335 S CA -0.808 57.485 58.200 0.155 0.000 0.925 335 S CB 2.470 65.774 63.200 0.175 0.000 1.067 335 S HN 0.166 nan 8.310 nan 0.000 0.479 336 I N 0.240 120.905 120.570 0.157 0.000 2.828 336 I HA 0.792 4.962 4.170 -0.000 0.000 0.302 336 I C -0.835 175.385 176.117 0.171 0.000 1.101 336 I CA -0.586 60.809 61.300 0.160 0.000 1.031 336 I CB 2.268 40.358 38.000 0.149 0.000 1.231 336 I HN 0.474 nan 8.210 nan 0.000 0.427 337 N N 1.975 120.785 118.700 0.183 0.000 3.039 337 N HA 0.717 5.457 4.740 -0.000 0.000 0.257 337 N C -1.688 173.894 175.510 0.121 0.000 1.497 337 N CA -0.293 52.865 53.050 0.179 0.000 0.861 337 N CB 2.706 41.329 38.487 0.227 0.000 1.479 337 N HN 0.739 nan 8.380 nan 0.000 0.547 338 V N -1.090 118.865 119.914 0.069 0.000 2.962 338 V HA 0.759 4.878 4.120 -0.000 0.000 0.313 338 V C 0.389 176.553 176.094 0.116 0.000 1.099 338 V CA -0.872 61.394 62.300 -0.057 0.000 0.971 338 V CB 1.053 32.727 31.823 -0.249 0.000 1.028 338 V HN 0.753 nan 8.190 nan 0.000 0.430 339 S N 2.237 117.980 115.700 0.071 0.000 2.593 339 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 339 S C 0.298 174.963 174.600 0.108 0.000 1.334 339 S CA -0.398 57.892 58.200 0.149 0.000 1.015 339 S CB 1.031 64.310 63.200 0.131 0.000 0.912 339 S HN 0.826 nan 8.310 nan 0.000 0.541 340 Q N 0.979 120.806 119.800 0.045 0.000 2.220 340 Q HA 0.159 4.498 4.340 -0.000 0.000 0.205 340 Q C -0.246 175.749 176.000 -0.009 0.000 0.865 340 Q CA -0.103 55.632 55.803 -0.115 0.000 0.960 340 Q CB -0.083 28.562 28.738 -0.153 0.000 1.097 340 Q HN 0.885 nan 8.270 nan 0.000 0.493 341 D N -0.743 119.729 120.400 0.120 0.000 2.451 341 D HA 0.042 4.682 4.640 -0.000 0.000 0.259 341 D C 0.844 177.257 176.300 0.188 0.000 1.201 341 D CA -0.534 53.537 54.000 0.118 0.000 1.028 341 D CB 0.949 41.791 40.800 0.070 0.000 1.095 341 D HN -0.186 nan 8.370 nan 0.000 0.539 342 E N -0.542 119.719 120.200 0.101 0.000 2.049 342 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 342 E C 0.285 176.890 176.600 0.007 0.000 1.007 342 E CA 1.269 57.710 56.400 0.068 0.000 0.809 342 E CB 0.127 29.848 29.700 0.035 0.000 0.749 342 E HN 0.307 nan 8.360 nan 0.000 0.450 343 K N 1.457 121.855 120.400 -0.003 0.000 2.526 343 K HA 0.233 4.553 4.320 -0.000 0.000 0.214 343 K C -2.498 174.074 176.600 -0.047 0.000 1.088 343 K CA -1.529 54.735 56.287 -0.038 0.000 1.058 343 K CB 1.362 33.847 32.500 -0.025 0.000 1.653 343 K HN 0.125 nan 8.250 nan 0.000 0.521 344 P HA -0.014 nan 4.420 nan 0.000 0.269 344 P C -0.165 177.056 177.300 -0.131 0.000 1.217 344 P CA 0.003 63.064 63.100 -0.065 0.000 0.783 344 P CB 0.873 32.534 31.700 -0.065 0.000 0.898 345 L N 1.356 122.453 121.223 -0.210 0.000 2.375 345 L HA 0.350 4.690 4.340 -0.000 0.000 0.271 345 L C 0.520 177.085 176.870 -0.509 0.000 1.107 345 L CA -0.975 53.644 54.840 -0.369 0.000 0.806 345 L CB 0.731 42.465 42.059 -0.543 0.000 1.146 345 L HN 0.267 nan 8.230 nan 0.000 0.447 346 L N 3.244 124.230 121.223 -0.395 0.000 2.298 346 L HA 0.435 4.774 4.340 -0.000 0.000 0.284 346 L C -1.073 175.649 176.870 -0.247 0.000 1.013 346 L CA -0.050 54.604 54.840 -0.311 0.000 0.824 346 L CB 0.669 42.647 42.059 -0.136 0.000 1.221 346 L HN 0.199 nan 8.230 nan 0.000 0.418 347 Y N 4.082 124.396 120.300 0.022 0.000 2.308 347 Y HA 0.700 5.250 4.550 -0.000 0.000 0.329 347 Y C 0.451 176.391 175.900 0.066 0.000 1.111 347 Y CA -0.556 57.579 58.100 0.058 0.000 1.179 347 Y CB 1.650 40.130 38.460 0.035 0.000 1.201 347 Y HN 0.743 nan 8.280 nan 0.000 0.483 348 A N 4.311 127.292 122.820 0.268 0.000 2.457 348 A HA 0.583 4.903 4.320 -0.000 0.000 0.283 348 A C -1.871 175.848 177.584 0.224 0.000 1.166 348 A CA -0.576 51.585 52.037 0.206 0.000 0.740 348 A CB 0.500 19.580 19.000 0.134 0.000 1.181 348 A HN 0.642 nan 8.150 nan 0.000 0.446 349 L N 2.806 124.115 121.223 0.144 0.000 2.282 349 L HA 0.728 5.068 4.340 -0.000 0.000 0.288 349 L C 0.227 177.144 176.870 0.078 0.000 1.033 349 L CA 0.097 54.970 54.840 0.054 0.000 0.807 349 L CB 1.794 43.865 42.059 0.021 0.000 1.209 349 L HN 0.532 nan 8.230 nan 0.000 0.423 350 S N 2.692 118.424 115.700 0.053 0.000 2.420 350 S HA 0.287 4.757 4.470 -0.000 0.000 0.313 350 S C 1.006 175.595 174.600 -0.017 0.000 1.079 350 S CA -0.171 58.077 58.200 0.079 0.000 1.104 350 S CB 0.663 63.981 63.200 0.197 0.000 0.969 350 S HN 0.859 nan 8.310 nan 0.000 0.471 351 T N 4.680 119.215 114.554 -0.032 0.000 2.720 351 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 351 T C 1.994 176.677 174.700 -0.028 0.000 1.037 351 T CA 1.750 63.802 62.100 -0.081 0.000 1.144 351 T CB -0.728 68.065 68.868 -0.125 0.000 0.864 351 T HN 0.783 nan 8.240 nan 0.000 0.444 352 G N 1.291 110.099 108.800 0.013 0.000 2.422 352 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 352 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 352 G C 1.137 176.049 174.900 0.020 0.000 1.140 352 G CA 0.660 45.778 45.100 0.031 0.000 0.775 352 G HN 0.398 nan 8.290 nan 0.000 0.545 353 D N 0.398 120.808 120.400 0.017 0.000 2.349 353 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 353 D C 0.705 176.950 176.300 -0.091 0.000 1.016 353 D CA 0.120 54.117 54.000 -0.004 0.000 0.870 353 D CB 0.057 40.888 40.800 0.052 0.000 0.917 353 D HN 0.193 nan 8.370 nan 0.000 0.524 354 K N -0.009 120.325 120.400 -0.111 0.000 3.156 354 K HA -0.149 4.171 4.320 -0.000 0.000 0.266 354 K C -0.702 175.725 176.600 -0.287 0.000 0.966 354 K CA 0.630 56.804 56.287 -0.189 0.000 0.719 354 K CB -1.975 30.415 32.500 -0.183 0.000 1.333 354 K HN 0.032 nan 8.250 nan 0.000 0.468 355 T N 0.396 114.750 114.554 -0.334 0.000 2.971 355 T HA 0.447 4.797 4.350 -0.000 0.000 0.304 355 T C -1.208 173.122 174.700 -0.618 0.000 1.038 355 T CA -0.866 60.915 62.100 -0.533 0.000 1.007 355 T CB 1.476 69.922 68.868 -0.704 0.000 1.055 355 T HN 0.182 nan 8.240 nan 0.000 0.451 356 L N 4.403 125.313 121.223 -0.521 0.000 2.260 356 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 356 L C -1.433 175.178 176.870 -0.432 0.000 1.057 356 L CA -0.418 54.213 54.840 -0.349 0.000 0.811 356 L CB -0.232 41.698 42.059 -0.215 0.000 1.184 356 L HN 0.560 nan 8.230 nan 0.000 0.429 357 Y N 5.790 126.097 120.300 0.011 0.000 2.327 357 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 357 Y C 0.131 176.149 175.900 0.196 0.000 1.035 357 Y CA -0.475 57.659 58.100 0.057 0.000 1.165 357 Y CB 0.823 39.361 38.460 0.131 0.000 1.181 357 Y HN 0.410 nan 8.280 nan 0.000 0.494 358 I N 4.513 125.209 120.570 0.211 0.000 2.362 358 I HA 0.318 4.487 4.170 -0.000 0.000 0.289 358 I C -0.357 175.751 176.117 -0.015 0.000 0.994 358 I CA -0.466 60.932 61.300 0.163 0.000 1.158 358 I CB 0.914 38.993 38.000 0.131 0.000 1.315 358 I HN 0.598 nan 8.210 nan 0.000 0.451 359 H N 3.331 122.354 119.070 -0.079 0.000 2.622 359 H HA 0.188 4.744 4.556 -0.000 0.000 0.363 359 H C -1.138 174.085 175.328 -0.175 0.000 1.151 359 H CA -0.851 55.124 56.048 -0.121 0.000 1.184 359 H CB 2.559 32.240 29.762 -0.135 0.000 1.643 359 H HN 0.546 nan 8.280 nan 0.000 0.531 360 D N 1.292 121.650 120.400 -0.070 0.000 2.382 360 D HA 0.102 4.741 4.640 -0.000 0.000 0.259 360 D C 0.985 177.219 176.300 -0.110 0.000 1.224 360 D CA 0.084 54.026 54.000 -0.097 0.000 0.894 360 D CB 0.854 41.593 40.800 -0.101 0.000 1.127 360 D HN 0.606 nan 8.370 nan 0.000 0.487 361 A N 3.905 126.684 122.820 -0.068 0.000 1.969 361 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 361 A C 1.959 179.658 177.584 0.192 0.000 1.169 361 A CA 1.383 53.449 52.037 0.048 0.000 0.635 361 A CB -0.500 18.509 19.000 0.015 0.000 0.810 361 A HN 0.679 nan 8.150 nan 0.000 0.445 362 E N 0.693 120.948 120.200 0.092 0.000 2.031 362 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 362 E C 2.212 178.923 176.600 0.185 0.000 0.994 362 E CA 2.102 58.584 56.400 0.137 0.000 0.800 362 E CB -0.248 29.480 29.700 0.047 0.000 0.752 362 E HN 0.643 nan 8.360 nan 0.000 0.447 363 S N -1.967 113.728 115.700 -0.007 0.000 2.503 363 S HA 0.242 4.712 4.470 -0.000 0.000 0.215 363 S C 1.704 176.015 174.600 -0.482 0.000 1.003 363 S CA 0.582 58.743 58.200 -0.064 0.000 0.910 363 S CB 0.359 63.520 63.200 -0.065 0.000 0.790 363 S HN 0.540 nan 8.310 nan 0.000 0.514 364 G N 1.288 109.467 108.800 -1.034 0.000 2.189 364 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.267 364 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.267 364 G C -0.204 174.451 174.900 -0.408 0.000 0.975 364 G CA 0.320 44.519 45.100 -1.503 0.000 0.644 364 G HN 0.561 nan 8.290 nan 0.000 0.537 365 E N 0.972 121.020 120.200 -0.253 0.000 2.344 365 E HA 0.209 4.559 4.350 -0.000 0.000 0.270 365 E C 0.571 177.034 176.600 -0.228 0.000 1.021 365 E CA -0.262 56.050 56.400 -0.147 0.000 0.887 365 E CB 0.865 30.489 29.700 -0.125 0.000 0.997 365 E HN 0.615 nan 8.360 nan 0.000 0.429 366 E N 3.118 123.086 120.200 -0.386 0.000 2.351 366 E HA -0.019 4.331 4.350 -0.000 0.000 0.266 366 E C 0.395 176.805 176.600 -0.318 0.000 1.031 366 E CA -0.038 55.954 56.400 -0.681 0.000 0.911 366 E CB 0.401 29.780 29.700 -0.534 0.000 0.986 366 E HN 0.452 nan 8.360 nan 0.000 0.446 367 L N 4.834 125.894 121.223 -0.271 0.000 2.286 367 L HA 0.212 4.552 4.340 -0.000 0.000 0.203 367 L C 1.122 177.938 176.870 -0.090 0.000 1.068 367 L CA 0.283 55.041 54.840 -0.137 0.000 0.811 367 L CB 0.000 41.996 42.059 -0.106 0.000 0.989 367 L HN 0.572 nan 8.230 nan 0.000 0.467 368 R N -0.933 119.521 120.500 -0.077 0.000 2.835 368 R HA 0.580 4.919 4.340 -0.000 0.000 0.271 368 R C -1.344 174.945 176.300 -0.017 0.000 1.013 368 R CA -0.433 55.643 56.100 -0.039 0.000 0.876 368 R CB 1.394 31.673 30.300 -0.034 0.000 1.348 368 R HN -0.068 nan 8.270 nan 0.000 0.453 369 S N -0.505 115.173 115.700 -0.037 0.000 2.625 369 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 369 S C -1.313 173.198 174.600 -0.149 0.000 1.161 369 S CA -0.701 57.438 58.200 -0.102 0.000 0.820 369 S CB 2.202 65.336 63.200 -0.109 0.000 1.137 369 S HN 0.476 nan 8.310 nan 0.000 0.470 370 V N 3.161 122.933 119.914 -0.237 0.000 2.524 370 V HA 0.506 4.626 4.120 -0.000 0.000 0.297 370 V C -0.656 175.250 176.094 -0.313 0.000 1.035 370 V CA -0.749 61.415 62.300 -0.227 0.000 0.867 370 V CB 1.161 32.862 31.823 -0.205 0.000 1.004 370 V HN 1.056 nan 8.190 nan 0.000 0.426 371 N N 2.880 121.419 118.700 -0.268 0.000 2.643 371 N HA 0.351 5.091 4.740 -0.000 0.000 0.305 371 N C 0.119 175.446 175.510 -0.306 0.000 1.283 371 N CA -0.826 52.052 53.050 -0.286 0.000 0.946 371 N CB 0.259 38.624 38.487 -0.203 0.000 1.149 371 N HN 0.577 nan 8.380 nan 0.000 0.600 372 Q N -1.228 118.406 119.800 -0.276 0.000 2.468 372 Q HA -0.133 4.207 4.340 -0.000 0.000 0.289 372 Q C -0.753 174.967 176.000 -0.467 0.000 1.299 372 Q CA 0.311 55.947 55.803 -0.279 0.000 0.838 372 Q CB -1.818 26.806 28.738 -0.189 0.000 1.195 372 Q HN 0.497 nan 8.270 nan 0.000 0.456 373 L N 0.457 121.319 121.223 -0.601 0.000 2.796 373 L HA 0.294 4.634 4.340 -0.000 0.000 0.235 373 L C 1.354 177.841 176.870 -0.639 0.000 1.344 373 L CA 0.461 54.638 54.840 -1.105 0.000 1.245 373 L CB -0.700 40.843 42.059 -0.860 0.000 1.556 373 L HN 0.586 nan 8.230 nan 0.000 0.423 374 G N 0.255 108.850 108.800 -0.341 0.000 2.525 374 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 374 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 374 G C 0.458 175.132 174.900 -0.378 0.000 1.238 374 G CA 0.002 45.003 45.100 -0.164 0.000 0.926 374 G HN 0.485 nan 8.290 nan 0.000 0.574 375 H N 0.695 119.768 119.070 0.006 0.000 2.557 375 H HA 0.356 4.912 4.556 -0.000 0.000 0.281 375 H C 1.741 177.014 175.328 -0.090 0.000 0.990 375 H CA 1.218 57.266 56.048 -0.001 0.000 1.278 375 H CB 1.046 30.843 29.762 0.058 0.000 1.451 375 H HN 1.235 nan 8.280 nan 0.000 0.516 376 G N 2.722 111.388 108.800 -0.223 0.000 4.485 376 G HA2 0.144 4.104 3.960 -0.000 0.000 0.238 376 G HA3 0.144 4.104 3.960 -0.000 0.000 0.238 376 G C -3.072 171.587 174.900 -0.403 0.000 1.216 376 G CA -0.731 44.037 45.100 -0.554 0.000 0.611 376 G HN -0.088 nan 8.290 nan 0.000 0.422 377 P HA 0.124 nan 4.420 nan 0.000 0.267 377 P C -0.109 177.078 177.300 -0.189 0.000 1.205 377 P CA 0.376 63.377 63.100 -0.165 0.000 0.765 377 P CB 2.034 33.646 31.700 -0.146 0.000 0.828 378 Q N 0.972 120.676 119.800 -0.159 0.000 2.254 378 Q HA 0.187 4.527 4.340 -0.000 0.000 0.259 378 Q C -0.175 175.882 176.000 0.096 0.000 0.815 378 Q CA 0.170 55.870 55.803 -0.171 0.000 0.961 378 Q CB 1.072 29.481 28.738 -0.548 0.000 1.140 378 Q HN 0.257 nan 8.270 nan 0.000 0.502 379 V N 1.792 121.778 119.914 0.120 0.000 2.540 379 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 379 V C -0.688 175.476 176.094 0.116 0.000 1.035 379 V CA -0.585 61.829 62.300 0.191 0.000 0.873 379 V CB 1.952 33.907 31.823 0.219 0.000 0.992 379 V HN 0.124 nan 8.190 nan 0.000 0.428 380 I N 3.537 124.176 120.570 0.116 0.000 2.474 380 I HA 0.662 4.832 4.170 -0.000 0.000 0.294 380 I C -0.201 175.962 176.117 0.077 0.000 1.005 380 I CA -0.182 61.158 61.300 0.066 0.000 1.113 380 I CB 2.375 40.410 38.000 0.058 0.000 1.289 380 I HN 0.544 nan 8.210 nan 0.000 0.436 381 T N 2.626 117.222 114.554 0.070 0.000 2.912 381 T HA 0.609 4.959 4.350 -0.000 0.000 0.299 381 T C -0.361 174.412 174.700 0.122 0.000 1.052 381 T CA -0.756 61.385 62.100 0.067 0.000 0.996 381 T CB 2.006 70.865 68.868 -0.015 0.000 1.070 381 T HN 0.747 nan 8.240 nan 0.000 0.465 382 T N -0.890 113.729 114.554 0.109 0.000 2.906 382 T HA 0.845 5.194 4.350 -0.000 0.000 0.295 382 T C -0.512 174.245 174.700 0.094 0.000 1.075 382 T CA -1.002 61.179 62.100 0.136 0.000 1.005 382 T CB 1.743 70.703 68.868 0.152 0.000 1.136 382 T HN 0.797 nan 8.240 nan 0.000 0.498 383 A N 1.227 124.105 122.820 0.097 0.000 2.310 383 A HA 0.589 4.909 4.320 -0.000 0.000 0.299 383 A C -0.180 177.428 177.584 0.040 0.000 1.147 383 A CA -0.589 51.474 52.037 0.043 0.000 0.818 383 A CB 0.467 19.488 19.000 0.036 0.000 1.096 383 A HN 0.867 nan 8.150 nan 0.000 0.495 384 D N 3.018 123.429 120.400 0.018 0.000 2.485 384 D HA 0.362 5.002 4.640 -0.000 0.000 0.221 384 D C 0.691 176.989 176.300 -0.003 0.000 1.112 384 D CA -0.193 53.807 54.000 -0.002 0.000 0.911 384 D CB 0.402 41.193 40.800 -0.015 0.000 1.019 384 D HN 0.481 nan 8.370 nan 0.000 0.516 385 M N 1.284 120.887 119.600 0.004 0.000 2.514 385 M HA 0.206 4.686 4.480 -0.000 0.000 0.258 385 M C 1.382 177.686 176.300 0.006 0.000 1.119 385 M CA -0.071 55.234 55.300 0.008 0.000 1.111 385 M CB 0.392 33.002 32.600 0.018 0.000 1.390 385 M HN 0.224 nan 8.290 nan 0.000 0.475 386 G N 0.000 108.800 108.800 -0.000 0.000 5.446 386 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 386 G CA 0.000 45.100 45.100 0.001 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925