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 1s06_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMDGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGKTGKLFAC EHAEIAPDIL CLGXALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 T N -2.204 112.345 114.554 -0.007 0.000 2.824 2 T HA 0.370 4.722 4.350 0.002 0.000 0.277 2 T C 1.242 175.946 174.700 0.006 0.000 0.975 2 T CA 0.286 62.385 62.100 -0.002 0.000 0.966 2 T CB 1.400 70.267 68.868 -0.002 0.000 1.054 2 T HN 0.805 nan 8.240 nan 0.000 0.533 3 T N -2.163 112.395 114.554 0.008 0.000 2.995 3 T HA -0.083 4.269 4.350 0.002 0.000 0.269 3 T C 1.459 176.177 174.700 0.030 0.000 1.091 3 T CA 1.542 63.649 62.100 0.012 0.000 1.128 3 T CB -0.718 68.153 68.868 0.006 0.000 0.891 3 T HN 0.728 nan 8.240 nan 0.000 0.492 4 D N 1.182 121.602 120.400 0.033 0.000 2.144 4 D HA -0.109 4.532 4.640 0.002 0.000 0.200 4 D C 1.737 178.090 176.300 0.088 0.000 0.978 4 D CA 1.131 55.165 54.000 0.057 0.000 0.833 4 D CB -0.295 40.529 40.800 0.040 0.000 0.961 4 D HN 0.305 nan 8.370 nan 0.000 0.470 5 D N 0.077 120.511 120.400 0.056 0.000 2.092 5 D HA -0.152 4.489 4.640 0.002 0.000 0.193 5 D C 2.275 178.648 176.300 0.123 0.000 0.994 5 D CA 0.758 54.798 54.000 0.067 0.000 0.828 5 D CB -0.382 40.431 40.800 0.021 0.000 0.963 5 D HN 0.322 nan 8.370 nan 0.000 0.450 6 L N 0.530 121.798 121.223 0.075 0.000 2.131 6 L HA -0.149 4.192 4.340 0.002 0.000 0.210 6 L C 2.500 179.417 176.870 0.078 0.000 1.092 6 L CA 1.087 55.963 54.840 0.060 0.000 0.759 6 L CB -0.500 41.564 42.059 0.007 0.000 0.903 6 L HN -0.012 nan 8.230 nan 0.000 0.435 7 A N -0.330 122.545 122.820 0.091 0.000 1.968 7 A HA -0.219 4.102 4.320 0.002 0.000 0.217 7 A C 2.145 179.806 177.584 0.128 0.000 1.169 7 A CA 1.003 53.088 52.037 0.081 0.000 0.638 7 A CB -0.652 18.393 19.000 0.075 0.000 0.812 7 A HN 0.369 nan 8.150 nan 0.000 0.446 8 F N 1.191 121.191 119.950 0.083 0.000 2.134 8 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 8 F C 2.080 177.982 175.800 0.170 0.000 1.097 8 F CA 2.101 60.198 58.000 0.162 0.000 1.264 8 F CB -0.073 38.984 39.000 0.094 0.000 1.001 8 F HN 0.420 nan 8.300 nan 0.000 0.479 9 D N -0.264 120.299 120.400 0.272 0.000 2.144 9 D HA -0.262 4.379 4.640 0.002 0.000 0.199 9 D C 2.064 178.412 176.300 0.080 0.000 0.984 9 D CA 1.403 55.526 54.000 0.204 0.000 0.834 9 D CB -0.258 40.669 40.800 0.212 0.000 0.955 9 D HN 0.504 nan 8.370 nan 0.000 0.465 10 Q N -0.125 119.688 119.800 0.021 0.000 2.079 10 Q HA -0.170 4.172 4.340 0.002 0.000 0.200 10 Q C 2.263 178.202 176.000 -0.101 0.000 0.974 10 Q CA 1.113 56.898 55.803 -0.031 0.000 0.840 10 Q CB 0.082 28.795 28.738 -0.042 0.000 0.898 10 Q HN -0.002 nan 8.270 nan 0.000 0.430 11 R N -0.958 119.422 120.500 -0.200 0.000 2.119 11 R HA -0.052 4.289 4.340 0.002 0.000 0.222 11 R C 1.221 177.136 176.300 -0.641 0.000 1.088 11 R CA 1.611 57.459 56.100 -0.420 0.000 0.984 11 R CB 0.136 30.120 30.300 -0.526 0.000 0.884 11 R HN 0.413 nan 8.270 nan 0.000 0.447 12 H N -1.776 117.078 119.070 -0.360 0.000 3.046 12 H HA 0.289 4.847 4.556 0.003 0.000 0.262 12 H C -0.155 175.076 175.328 -0.161 0.000 1.044 12 H CA -0.022 55.814 56.048 -0.354 0.000 1.209 12 H CB 1.114 30.425 29.762 -0.751 0.000 1.507 12 H HN 0.054 nan 8.280 nan 0.000 0.507 13 I N 2.616 123.196 120.570 0.016 0.000 2.354 13 I HA 0.114 4.285 4.170 0.002 0.000 0.286 13 I C -0.490 175.681 176.117 0.089 0.000 1.007 13 I CA -0.802 60.538 61.300 0.066 0.000 1.167 13 I CB 1.581 39.649 38.000 0.113 0.000 1.320 13 I HN -0.199 nan 8.210 nan 0.000 0.458 14 L N 7.050 128.291 121.223 0.031 0.000 2.456 14 L HA 0.167 4.508 4.340 0.002 0.000 0.272 14 L C 0.457 177.332 176.870 0.008 0.000 1.189 14 L CA 0.813 55.683 54.840 0.050 0.000 0.846 14 L CB -0.169 41.897 42.059 0.012 0.000 1.111 14 L HN 0.484 nan 8.230 nan 0.000 0.475 15 H N 1.954 121.053 119.070 0.049 0.000 2.797 15 H HA 0.414 4.972 4.556 0.003 0.000 0.362 15 H C -2.083 173.302 175.328 0.094 0.000 1.183 15 H CA -1.888 54.212 56.048 0.086 0.000 1.197 15 H CB 1.478 31.303 29.762 0.106 0.000 1.835 15 H HN 0.371 nan 8.280 nan 0.000 0.567 16 P HA -0.024 nan 4.420 nan 0.000 0.263 16 P C -0.826 176.638 177.300 0.274 0.000 1.195 16 P CA 0.270 63.501 63.100 0.219 0.000 0.762 16 P CB -0.293 31.611 31.700 0.340 0.000 0.799 17 Y N -0.283 120.070 120.300 0.089 0.000 2.980 17 Y HA -0.223 4.329 4.550 0.003 0.000 0.199 17 Y C 0.738 176.695 175.900 0.094 0.000 1.319 17 Y CA 1.276 59.420 58.100 0.073 0.000 0.877 17 Y CB -2.014 36.462 38.460 0.025 0.000 1.259 17 Y HN 0.376 nan 8.280 nan 0.000 0.437 18 T N -0.512 114.150 114.554 0.181 0.000 2.932 18 T HA 0.494 4.845 4.350 0.002 0.000 0.318 18 T C -0.460 174.301 174.700 0.102 0.000 1.265 18 T CA -0.146 62.047 62.100 0.154 0.000 1.036 18 T CB 1.487 70.455 68.868 0.166 0.000 1.209 18 T HN 0.306 nan 8.240 nan 0.000 0.484 19 S N 3.149 118.897 115.700 0.079 0.000 2.568 19 S HA 0.218 4.689 4.470 0.002 0.000 0.282 19 S C 1.305 175.926 174.600 0.036 0.000 1.338 19 S CA -0.436 57.794 58.200 0.051 0.000 1.045 19 S CB 0.314 63.537 63.200 0.038 0.000 0.873 19 S HN 0.668 nan 8.310 nan 0.000 0.516 20 M N 3.069 122.681 119.600 0.020 0.000 2.492 20 M HA 0.049 4.531 4.480 0.002 0.000 0.255 20 M C 1.918 178.206 176.300 -0.019 0.000 1.139 20 M CA 0.920 56.220 55.300 -0.000 0.000 1.096 20 M CB -1.220 31.375 32.600 -0.008 0.000 1.360 20 M HN 0.911 nan 8.290 nan 0.000 0.480 21 T N -3.850 110.697 114.554 -0.011 0.000 3.037 21 T HA 0.083 4.435 4.350 0.002 0.000 0.252 21 T C 1.206 175.898 174.700 -0.013 0.000 1.073 21 T CA 0.617 62.707 62.100 -0.018 0.000 1.091 21 T CB -0.023 68.837 68.868 -0.013 0.000 0.935 21 T HN 0.212 nan 8.240 nan 0.000 0.488 22 S N 2.742 118.441 115.700 -0.002 0.000 2.474 22 S HA 0.437 4.908 4.470 0.002 0.000 0.224 22 S C -2.920 171.684 174.600 0.007 0.000 1.209 22 S CA -1.171 57.031 58.200 0.002 0.000 1.212 22 S CB -0.025 63.181 63.200 0.010 0.000 1.137 22 S HN 0.205 nan 8.310 nan 0.000 0.446 23 P HA 0.327 nan 4.420 nan 0.000 0.275 23 P C -0.325 176.969 177.300 -0.009 0.000 1.228 23 P CA -0.444 62.655 63.100 -0.002 0.000 0.786 23 P CB 0.755 32.444 31.700 -0.018 0.000 0.927 24 L N 3.134 124.356 121.223 -0.002 0.000 2.416 24 L HA 0.457 4.799 4.340 0.002 0.000 0.262 24 L C -1.823 175.022 176.870 -0.041 0.000 1.093 24 L CA -2.210 52.629 54.840 -0.002 0.000 0.801 24 L CB -0.003 42.077 42.059 0.036 0.000 1.191 24 L HN 0.231 nan 8.230 nan 0.000 0.459 25 P HA 0.100 nan 4.420 nan 0.000 0.267 25 P C -1.097 176.097 177.300 -0.176 0.000 1.200 25 P CA -0.196 62.809 63.100 -0.158 0.000 0.772 25 P CB 0.625 32.200 31.700 -0.209 0.000 0.855 26 V N -0.033 119.719 119.914 -0.270 0.000 2.769 26 V HA 0.551 4.672 4.120 0.002 0.000 0.312 26 V C -1.225 174.674 176.094 -0.324 0.000 1.061 26 V CA -1.000 61.192 62.300 -0.180 0.000 0.931 26 V CB 1.557 33.244 31.823 -0.227 0.000 1.010 26 V HN 0.281 nan 8.190 nan 0.000 0.433 27 Y N 3.257 123.541 120.300 -0.026 0.000 2.330 27 Y HA 0.656 5.207 4.550 0.003 0.000 0.336 27 Y C -1.961 173.867 175.900 -0.121 0.000 1.036 27 Y CA -2.370 55.694 58.100 -0.061 0.000 1.125 27 Y CB 1.432 39.861 38.460 -0.052 0.000 1.194 27 Y HN 0.546 nan 8.280 nan 0.000 0.469 28 P HA 0.175 nan 4.420 nan 0.000 0.281 28 P C -0.824 176.439 177.300 -0.062 0.000 1.286 28 P CA -0.055 63.027 63.100 -0.030 0.000 0.772 28 P CB 1.084 32.770 31.700 -0.023 0.000 0.862 29 V N 4.390 124.238 119.914 -0.110 0.000 2.472 29 V HA 0.125 4.246 4.120 0.002 0.000 0.290 29 V C 1.620 177.649 176.094 -0.110 0.000 1.037 29 V CA -0.257 61.952 62.300 -0.152 0.000 0.908 29 V CB 1.731 33.407 31.823 -0.245 0.000 0.985 29 V HN 0.490 nan 8.190 nan 0.000 0.454 30 V N 1.095 120.948 119.914 -0.102 0.000 3.212 30 V HA 0.404 4.526 4.120 0.002 0.000 0.244 30 V C 0.589 176.633 176.094 -0.083 0.000 1.151 30 V CA 0.943 63.197 62.300 -0.077 0.000 1.119 30 V CB 0.369 32.157 31.823 -0.058 0.000 0.838 30 V HN 0.890 nan 8.190 nan 0.000 0.470 31 S N -0.803 114.832 115.700 -0.109 0.000 2.661 31 S HA 0.907 5.379 4.470 0.002 0.000 0.268 31 S C -0.814 173.690 174.600 -0.160 0.000 1.162 31 S CA -0.147 57.991 58.200 -0.103 0.000 0.817 31 S CB 1.544 64.704 63.200 -0.068 0.000 1.141 31 S HN 1.862 nan 8.310 nan 0.000 0.477 32 A N 0.464 123.200 122.820 -0.140 0.000 2.589 32 A HA 0.868 5.189 4.320 0.002 0.000 0.296 32 A C -1.342 176.217 177.584 -0.041 0.000 1.062 32 A CA -0.501 51.411 52.037 -0.209 0.000 0.686 32 A CB 1.471 20.170 19.000 -0.500 0.000 1.282 32 A HN 1.335 nan 8.150 nan 0.000 0.404 33 E N 0.945 121.145 120.200 -0.001 0.000 2.363 33 E HA 0.580 4.931 4.350 0.002 0.000 0.281 33 E C 0.403 177.063 176.600 0.099 0.000 0.953 33 E CA -0.552 55.890 56.400 0.070 0.000 0.778 33 E CB 1.054 30.767 29.700 0.022 0.000 1.220 33 E HN 2.326 nan 8.360 nan 0.000 0.431 34 G N 1.342 110.213 108.800 0.118 0.000 2.622 34 G HA2 -0.383 3.578 3.960 0.002 0.000 0.307 34 G HA3 -0.383 3.578 3.960 0.002 0.000 0.307 34 G C 0.502 175.515 174.900 0.188 0.000 1.226 34 G CA 0.302 45.470 45.100 0.113 0.000 0.997 34 G HN 0.846 nan 8.290 nan 0.000 0.551 35 C N 2.015 121.402 119.300 0.144 0.000 2.492 35 C HA 0.537 4.998 4.460 0.002 0.000 0.317 35 C C 0.629 175.692 174.990 0.120 0.000 1.347 35 C CA -0.103 59.020 59.018 0.175 0.000 1.759 35 C CB -1.735 26.077 27.740 0.120 0.000 2.127 35 C HN 0.444 nan 8.230 nan 0.000 0.579 36 E N 0.379 120.615 120.200 0.061 0.000 2.238 36 E HA 0.583 4.935 4.350 0.002 0.000 0.267 36 E C -0.974 175.514 176.600 -0.187 0.000 0.887 36 E CA -0.412 55.963 56.400 -0.042 0.000 0.769 36 E CB 1.776 31.457 29.700 -0.031 0.000 1.187 36 E HN 0.296 nan 8.360 nan 0.000 0.416 37 L N 3.094 124.179 121.223 -0.231 0.000 2.325 37 L HA 0.557 4.899 4.340 0.002 0.000 0.278 37 L C -0.391 176.354 176.870 -0.209 0.000 1.023 37 L CA -0.815 53.827 54.840 -0.331 0.000 0.811 37 L CB 1.018 42.828 42.059 -0.415 0.000 1.249 37 L HN 0.409 nan 8.230 nan 0.000 0.431 38 I N 3.649 124.102 120.570 -0.195 0.000 2.382 38 I HA 0.329 4.500 4.170 0.002 0.000 0.286 38 I C -0.117 175.928 176.117 -0.120 0.000 1.002 38 I CA -0.384 60.840 61.300 -0.127 0.000 1.135 38 I CB 1.595 39.536 38.000 -0.097 0.000 1.288 38 I HN 0.375 nan 8.210 nan 0.000 0.448 39 L N 4.142 125.310 121.223 -0.091 0.000 2.453 39 L HA 0.260 4.601 4.340 0.002 0.000 0.261 39 L C 1.680 178.524 176.870 -0.043 0.000 1.179 39 L CA -0.101 54.700 54.840 -0.065 0.000 0.813 39 L CB 0.979 43.024 42.059 -0.024 0.000 1.110 39 L HN 0.632 nan 8.230 nan 0.000 0.466 40 S N 0.712 116.393 115.700 -0.032 0.000 2.392 40 S HA -0.214 4.257 4.470 0.002 0.000 0.232 40 S C 1.205 175.795 174.600 -0.017 0.000 1.041 40 S CA 2.016 60.201 58.200 -0.025 0.000 1.026 40 S CB -0.345 62.844 63.200 -0.018 0.000 0.845 40 S HN 0.914 nan 8.310 nan 0.000 0.465 41 D N -0.799 119.597 120.400 -0.007 0.000 2.349 41 D HA 0.230 4.871 4.640 0.002 0.000 0.224 41 D C 1.193 177.488 176.300 -0.008 0.000 1.029 41 D CA 0.876 54.874 54.000 -0.003 0.000 0.879 41 D CB -0.471 40.334 40.800 0.008 0.000 0.906 41 D HN 0.432 nan 8.370 nan 0.000 0.528 42 G N -0.008 108.782 108.800 -0.017 0.000 2.213 42 G HA2 -0.287 3.675 3.960 0.002 0.000 0.226 42 G HA3 -0.287 3.675 3.960 0.002 0.000 0.226 42 G C 0.298 175.185 174.900 -0.023 0.000 0.992 42 G CA -0.263 44.824 45.100 -0.021 0.000 0.632 42 G HN 0.414 nan 8.290 nan 0.000 0.511 43 R N 0.823 121.311 120.500 -0.019 0.000 2.537 43 R HA 0.451 4.793 4.340 0.002 0.000 0.280 43 R C 0.449 176.726 176.300 -0.038 0.000 1.058 43 R CA 0.157 56.244 56.100 -0.022 0.000 1.057 43 R CB 0.350 30.643 30.300 -0.012 0.000 0.973 43 R HN 0.318 nan 8.270 nan 0.000 0.438 44 R N 3.334 123.812 120.500 -0.037 0.000 2.393 44 R HA 0.407 4.749 4.340 0.002 0.000 0.310 44 R C -0.608 175.666 176.300 -0.043 0.000 0.968 44 R CA -0.599 55.473 56.100 -0.047 0.000 0.867 44 R CB 1.101 31.379 30.300 -0.036 0.000 1.124 44 R HN 0.330 nan 8.270 nan 0.000 0.450 45 L N 2.560 123.750 121.223 -0.055 0.000 2.346 45 L HA 0.473 4.814 4.340 0.002 0.000 0.276 45 L C -0.242 176.619 176.870 -0.014 0.000 1.006 45 L CA -1.384 53.440 54.840 -0.027 0.000 0.817 45 L CB 2.137 44.193 42.059 -0.006 0.000 1.272 45 L HN 0.279 nan 8.230 nan 0.000 0.421 46 V N 1.119 121.036 119.914 0.005 0.000 2.470 46 V HA 0.006 4.127 4.120 0.002 0.000 0.276 46 V C -0.022 176.104 176.094 0.053 0.000 1.040 46 V CA -0.081 62.232 62.300 0.022 0.000 1.008 46 V CB 1.129 32.959 31.823 0.011 0.000 0.990 46 V HN 0.685 nan 8.190 nan 0.000 0.477 47 D N 4.197 124.649 120.400 0.087 0.000 2.325 47 D HA 0.342 4.984 4.640 0.002 0.000 0.251 47 D C 1.005 177.374 176.300 0.115 0.000 1.196 47 D CA 0.182 54.272 54.000 0.150 0.000 0.866 47 D CB 1.434 42.363 40.800 0.216 0.000 1.101 47 D HN 0.588 nan 8.370 nan 0.000 0.476 48 G N 3.237 112.068 108.800 0.052 0.000 3.088 48 G HA2 -0.000 3.961 3.960 0.002 0.000 0.217 48 G HA3 -0.000 3.961 3.960 0.002 0.000 0.217 48 G C 0.854 175.759 174.900 0.008 0.000 1.159 48 G CA -0.051 45.038 45.100 -0.018 0.000 0.760 48 G HN 0.446 nan 8.290 nan 0.000 0.550 49 M N -0.313 119.348 119.600 0.102 0.000 2.304 49 M HA 0.251 4.732 4.480 0.002 0.000 0.281 49 M C 1.341 177.798 176.300 0.262 0.000 1.014 49 M CA -0.041 55.355 55.300 0.160 0.000 1.054 49 M CB -0.113 32.554 32.600 0.112 0.000 1.551 49 M HN 0.095 nan 8.290 nan 0.000 0.548 50 S N 1.355 117.185 115.700 0.217 0.000 3.587 50 S HA -0.151 4.320 4.470 0.002 0.000 0.337 50 S C 0.438 175.136 174.600 0.163 0.000 1.119 50 S CA 0.716 59.011 58.200 0.158 0.000 0.976 50 S CB -1.817 61.450 63.200 0.112 0.000 0.922 50 S HN 0.566 nan 8.310 nan 0.000 0.503 51 S N -0.619 115.193 115.700 0.186 0.000 3.628 51 S HA -0.200 4.271 4.470 0.002 0.000 0.373 51 S C 0.134 174.801 174.600 0.110 0.000 0.968 51 S CA 0.935 59.179 58.200 0.074 0.000 1.215 51 S CB -1.514 61.758 63.200 0.120 0.000 0.912 51 S HN 0.952 nan 8.310 nan 0.000 0.495 52 W N -0.140 121.219 121.300 0.098 0.000 4.926 52 W HA -0.215 4.446 4.660 0.001 0.000 0.401 52 W C 0.337 176.744 176.519 -0.186 0.000 1.555 52 W CA 1.119 58.283 57.345 -0.302 0.000 0.877 52 W CB -2.769 26.346 29.460 -0.576 0.000 2.743 52 W HN 1.051 nan 8.180 nan 0.000 1.328 53 W N -4.337 117.132 121.300 0.281 0.000 1.628 53 W HA -0.367 4.295 4.660 0.003 0.000 0.245 53 W C 1.457 178.025 176.519 0.083 0.000 0.995 53 W CA 1.433 58.891 57.345 0.188 0.000 0.424 53 W CB -2.389 27.212 29.460 0.235 0.000 2.004 53 W HN 0.299 nan 8.180 nan 0.000 1.271 54 A N 0.513 123.463 122.820 0.217 0.000 1.903 54 A HA 0.525 4.846 4.320 0.002 0.000 0.213 54 A C 1.769 179.294 177.584 -0.099 0.000 1.185 54 A CA 1.615 53.687 52.037 0.058 0.000 0.628 54 A CB -0.696 18.334 19.000 0.050 0.000 0.830 54 A HN 0.780 nan 8.150 nan 0.000 0.446 55 A N 0.927 123.659 122.820 -0.147 0.000 3.063 55 A HA 0.434 4.756 4.320 0.002 0.000 0.263 55 A C 1.187 178.530 177.584 -0.402 0.000 1.736 55 A CA 0.047 51.882 52.037 -0.337 0.000 1.408 55 A CB -1.336 17.315 19.000 -0.582 0.000 1.108 55 A HN 0.772 nan 8.150 nan 0.000 0.621 56 I N -2.800 117.439 120.570 -0.552 0.000 2.756 56 I HA -0.111 4.061 4.170 0.002 0.000 0.262 56 I C 0.970 176.597 176.117 -0.816 0.000 1.225 56 I CA 1.127 61.879 61.300 -0.912 0.000 1.472 56 I CB -0.345 36.865 38.000 -1.316 0.000 1.094 56 I HN 0.481 nan 8.210 nan 0.000 0.454 57 H N 1.536 120.426 119.070 -0.299 0.000 2.542 57 H HA 0.454 5.012 4.556 0.002 0.000 0.283 57 H C 1.350 176.643 175.328 -0.059 0.000 1.059 57 H CA 0.370 56.329 56.048 -0.148 0.000 1.162 57 H CB 0.078 29.680 29.762 -0.268 0.000 1.539 57 H HN 0.532 nan 8.280 nan 0.000 0.543 58 G N 0.838 109.558 108.800 -0.134 0.000 2.542 58 G HA2 -0.266 3.696 3.960 0.002 0.000 0.235 58 G HA3 -0.266 3.696 3.960 0.002 0.000 0.235 58 G C -1.083 173.582 174.900 -0.392 0.000 1.286 58 G CA -0.447 44.548 45.100 -0.175 0.000 0.904 58 G HN 0.311 nan 8.290 nan 0.000 0.577 59 Y N 0.086 120.422 120.300 0.061 0.000 2.549 59 Y HA 0.652 5.203 4.550 0.002 0.000 0.339 59 Y C 1.119 177.048 175.900 0.049 0.000 1.053 59 Y CA -0.329 57.795 58.100 0.040 0.000 1.105 59 Y CB 1.562 40.022 38.460 0.000 0.000 1.258 59 Y HN 0.692 nan 8.280 nan 0.000 0.478 60 N N 1.685 120.498 118.700 0.189 0.000 2.699 60 N HA -0.270 4.472 4.740 0.002 0.000 0.256 60 N C -0.709 174.856 175.510 0.092 0.000 0.993 60 N CA 0.551 53.667 53.050 0.111 0.000 0.759 60 N CB -0.941 37.591 38.487 0.075 0.000 0.906 60 N HN 0.695 nan 8.380 nan 0.000 0.541 61 H N 0.862 119.945 119.070 0.022 0.000 2.767 61 H HA 0.091 4.648 4.556 0.002 0.000 0.316 61 H C -1.279 174.043 175.328 -0.010 0.000 1.059 61 H CA -1.054 54.996 56.048 0.004 0.000 1.461 61 H CB 1.256 31.009 29.762 -0.014 0.000 1.475 61 H HN 0.122 nan 8.280 nan 0.000 0.531 62 P HA -0.183 nan 4.420 nan 0.000 0.215 62 P C 1.130 178.491 177.300 0.102 0.000 1.157 62 P CA 1.455 64.543 63.100 -0.020 0.000 0.874 62 P CB 0.331 31.967 31.700 -0.106 0.000 0.790 63 Q N -0.838 119.130 119.800 0.279 0.000 2.119 63 Q HA -0.044 4.297 4.340 0.002 0.000 0.201 63 Q C 2.401 178.445 176.000 0.073 0.000 0.972 63 Q CA 0.994 56.893 55.803 0.160 0.000 0.847 63 Q CB -0.506 28.311 28.738 0.133 0.000 0.903 63 Q HN 0.285 nan 8.270 nan 0.000 0.433 64 L N 0.533 121.807 121.223 0.086 0.000 2.056 64 L HA -0.164 4.177 4.340 0.002 0.000 0.207 64 L C 1.925 178.807 176.870 0.020 0.000 1.078 64 L CA 0.681 55.518 54.840 -0.006 0.000 0.749 64 L CB -0.516 41.528 42.059 -0.027 0.000 0.901 64 L HN 0.218 nan 8.230 nan 0.000 0.433 65 N N 0.647 119.377 118.700 0.050 0.000 2.069 65 N HA -0.168 4.574 4.740 0.002 0.000 0.191 65 N C 1.892 177.412 175.510 0.018 0.000 1.031 65 N CA 1.710 54.779 53.050 0.031 0.000 0.852 65 N CB -0.398 38.109 38.487 0.033 0.000 1.018 65 N HN 0.311 nan 8.380 nan 0.000 0.423 66 A N 0.697 123.530 122.820 0.021 0.000 1.902 66 A HA 0.041 4.363 4.320 0.002 0.000 0.217 66 A C 2.334 179.921 177.584 0.005 0.000 1.181 66 A CA 1.947 53.991 52.037 0.011 0.000 0.623 66 A CB -0.891 18.117 19.000 0.013 0.000 0.818 66 A HN 0.325 nan 8.150 nan 0.000 0.443 67 A N -0.436 122.385 122.820 0.001 0.000 1.877 67 A HA -0.134 4.187 4.320 0.002 0.000 0.216 67 A C 2.277 179.856 177.584 -0.008 0.000 1.186 67 A CA 1.853 53.886 52.037 -0.007 0.000 0.620 67 A CB -0.566 18.424 19.000 -0.018 0.000 0.822 67 A HN 0.524 nan 8.150 nan 0.000 0.443 68 M N -0.815 118.781 119.600 -0.008 0.000 2.117 68 M HA -0.170 4.312 4.480 0.002 0.000 0.262 68 M C 2.153 178.449 176.300 -0.007 0.000 1.065 68 M CA 1.718 57.012 55.300 -0.010 0.000 1.114 68 M CB -0.346 32.248 32.600 -0.009 0.000 1.361 68 M HN 0.341 nan 8.290 nan 0.000 0.408 69 K N -0.395 120.003 120.400 -0.003 0.000 2.062 69 K HA -0.040 4.282 4.320 0.002 0.000 0.205 69 K C 2.162 178.760 176.600 -0.003 0.000 1.051 69 K CA 1.361 57.647 56.287 -0.003 0.000 0.941 69 K CB -0.126 32.373 32.500 -0.000 0.000 0.719 69 K HN 0.159 nan 8.250 nan 0.000 0.440 70 S N 1.186 116.884 115.700 -0.003 0.000 2.370 70 S HA -0.204 4.267 4.470 0.002 0.000 0.226 70 S C 1.968 176.564 174.600 -0.006 0.000 1.033 70 S CA 1.404 59.602 58.200 -0.003 0.000 1.011 70 S CB -0.173 63.027 63.200 -0.001 0.000 0.852 70 S HN 0.247 nan 8.310 nan 0.000 0.457 71 Q N 1.233 121.027 119.800 -0.009 0.000 2.119 71 Q HA 0.066 4.407 4.340 0.002 0.000 0.201 71 Q C 1.838 177.828 176.000 -0.016 0.000 0.972 71 Q CA 1.375 57.168 55.803 -0.017 0.000 0.847 71 Q CB -0.499 28.225 28.738 -0.023 0.000 0.903 71 Q HN 0.583 nan 8.270 nan 0.000 0.433 72 I N 0.730 121.294 120.570 -0.011 0.000 2.208 72 I HA -0.295 3.876 4.170 0.002 0.000 0.245 72 I C 1.449 177.562 176.117 -0.005 0.000 1.097 72 I CA 1.417 62.713 61.300 -0.006 0.000 1.363 72 I CB -0.348 37.649 38.000 -0.004 0.000 1.051 72 I HN 0.202 nan 8.210 nan 0.000 0.413 73 D N 0.922 121.319 120.400 -0.005 0.000 2.182 73 D HA -0.151 4.490 4.640 0.002 0.000 0.201 73 D C 2.130 178.427 176.300 -0.005 0.000 0.986 73 D CA 1.541 55.539 54.000 -0.004 0.000 0.847 73 D CB -0.089 40.709 40.800 -0.003 0.000 0.942 73 D HN 0.416 nan 8.370 nan 0.000 0.467 74 A N 0.349 123.164 122.820 -0.009 0.000 1.844 74 A HA 0.221 4.543 4.320 0.002 0.000 0.212 74 A C 1.070 178.644 177.584 -0.018 0.000 1.221 74 A CA 1.176 53.206 52.037 -0.012 0.000 0.607 74 A CB -0.004 18.987 19.000 -0.015 0.000 0.878 74 A HN 0.331 nan 8.150 nan 0.000 0.451 75 M N -3.687 115.897 119.600 -0.027 0.000 2.389 75 M HA 0.350 4.831 4.480 0.002 0.000 0.287 75 M C -0.116 176.166 176.300 -0.030 0.000 1.063 75 M CA -0.093 55.191 55.300 -0.028 0.000 0.913 75 M CB 1.284 33.855 32.600 -0.049 0.000 1.883 75 M HN -0.086 nan 8.290 nan 0.000 0.508 76 S N 0.218 115.923 115.700 0.009 0.000 2.371 76 S HA 0.028 4.499 4.470 0.002 0.000 0.224 76 S C 0.053 174.709 174.600 0.093 0.000 1.029 76 S CA 1.545 59.766 58.200 0.034 0.000 0.978 76 S CB -0.028 63.202 63.200 0.048 0.000 0.833 76 S HN 0.859 nan 8.310 nan 0.000 0.466 77 H N -1.185 117.882 119.070 -0.006 0.000 3.046 77 H HA 0.664 5.221 4.556 0.002 0.000 0.363 77 H C -1.441 173.893 175.328 0.010 0.000 1.203 77 H CA -0.441 55.620 56.048 0.022 0.000 1.169 77 H CB 1.720 31.570 29.762 0.147 0.000 1.851 77 H HN 0.021 nan 8.280 nan 0.000 0.546 78 V N 5.743 125.205 119.914 -0.753 0.000 3.087 78 V HA 0.399 4.521 4.120 0.002 0.000 0.306 78 V C -0.347 175.348 176.094 -0.666 0.000 1.187 78 V CA -0.879 61.111 62.300 -0.515 0.000 0.999 78 V CB 1.935 33.646 31.823 -0.187 0.000 1.049 78 V HN 1.028 nan 8.190 nan 0.000 0.431 79 M N 3.437 122.855 119.600 -0.303 0.000 2.232 79 M HA 0.383 4.864 4.480 0.002 0.000 0.321 79 M C -0.230 176.140 176.300 0.116 0.000 1.101 79 M CA 0.572 55.826 55.300 -0.077 0.000 1.181 79 M CB 0.210 32.801 32.600 -0.016 0.000 1.432 79 M HN 0.588 nan 8.290 nan 0.000 0.457 80 F N 0.474 120.405 119.950 -0.031 0.000 2.678 80 F HA 0.436 4.964 4.527 0.002 0.000 0.305 80 F C 0.939 176.717 175.800 -0.036 0.000 1.090 80 F CA -0.912 57.074 58.000 -0.023 0.000 1.272 80 F CB 0.158 39.149 39.000 -0.015 0.000 1.060 80 F HN 0.762 nan 8.300 nan 0.000 0.576 81 G N -0.242 108.579 108.800 0.036 0.000 2.394 81 G HA2 0.408 4.370 3.960 0.002 0.000 0.298 81 G HA3 0.408 4.370 3.960 0.002 0.000 0.298 81 G C 1.040 175.898 174.900 -0.071 0.000 1.087 81 G CA 0.134 45.216 45.100 -0.030 0.000 1.035 81 G HN 0.673 nan 8.290 nan 0.000 0.420 82 G N 1.538 110.264 108.800 -0.123 0.000 2.155 82 G HA2 -0.266 3.696 3.960 0.002 0.000 0.257 82 G HA3 -0.266 3.696 3.960 0.002 0.000 0.257 82 G C 0.204 175.028 174.900 -0.127 0.000 0.983 82 G CA 0.592 45.624 45.100 -0.114 0.000 0.676 82 G HN 0.786 nan 8.290 nan 0.000 0.528 83 I N -0.711 119.749 120.570 -0.182 0.000 2.769 83 I HA 0.676 4.848 4.170 0.002 0.000 0.298 83 I C -0.035 175.924 176.117 -0.263 0.000 1.128 83 I CA -0.689 60.532 61.300 -0.131 0.000 1.031 83 I CB 2.646 40.635 38.000 -0.018 0.000 1.235 83 I HN 0.122 nan 8.210 nan 0.000 0.423 84 T N 2.502 116.961 114.554 -0.159 0.000 2.865 84 T HA 0.761 5.113 4.350 0.002 0.000 0.294 84 T C -1.661 173.046 174.700 0.012 0.000 1.119 84 T CA -0.438 61.546 62.100 -0.193 0.000 1.007 84 T CB 1.300 70.020 68.868 -0.247 0.000 1.225 84 T HN 0.823 nan 8.240 nan 0.000 0.515 85 H N -1.069 118.088 119.070 0.146 0.000 3.014 85 H HA 0.772 5.329 4.556 0.002 0.000 0.337 85 H C 0.788 176.166 175.328 0.083 0.000 1.320 85 H CA -0.339 55.766 56.048 0.094 0.000 1.128 85 H CB 0.707 30.521 29.762 0.086 0.000 1.862 85 H HN 0.603 nan 8.280 nan 0.000 0.536 86 A N 0.553 123.517 122.820 0.240 0.000 1.865 86 A HA -0.026 4.296 4.320 0.002 0.000 0.217 86 A C -0.585 177.099 177.584 0.167 0.000 1.191 86 A CA 2.048 54.174 52.037 0.148 0.000 0.623 86 A CB -1.880 17.178 19.000 0.096 0.000 0.826 86 A HN 0.695 nan 8.150 nan 0.000 0.444 87 P HA -0.137 nan 4.420 nan 0.000 0.215 87 P C 1.733 179.135 177.300 0.169 0.000 1.153 87 P CA 2.018 65.224 63.100 0.178 0.000 0.853 87 P CB -0.142 31.644 31.700 0.143 0.000 0.788 88 A N -0.857 122.095 122.820 0.219 0.000 1.902 88 A HA -0.169 4.153 4.320 0.002 0.000 0.217 88 A C 2.234 179.841 177.584 0.038 0.000 1.181 88 A CA 1.439 53.489 52.037 0.023 0.000 0.623 88 A CB -1.597 17.269 19.000 -0.223 0.000 0.818 88 A HN 0.102 nan 8.150 nan 0.000 0.443 89 I N -0.378 120.217 120.570 0.042 0.000 2.179 89 I HA -0.212 3.960 4.170 0.002 0.000 0.242 89 I C 2.481 178.624 176.117 0.044 0.000 1.088 89 I CA 1.275 62.598 61.300 0.039 0.000 1.357 89 I CB -0.353 37.664 38.000 0.029 0.000 1.051 89 I HN 0.284 nan 8.210 nan 0.000 0.409 90 E N 0.504 120.734 120.200 0.050 0.000 2.085 90 E HA -0.248 4.103 4.350 0.002 0.000 0.194 90 E C 2.101 178.727 176.600 0.044 0.000 0.994 90 E CA 1.225 57.651 56.400 0.044 0.000 0.801 90 E CB -0.514 29.212 29.700 0.043 0.000 0.743 90 E HN 0.326 nan 8.360 nan 0.000 0.453 91 L N 0.788 122.038 121.223 0.044 0.000 1.994 91 L HA -0.143 4.198 4.340 0.002 0.000 0.208 91 L C 2.364 179.266 176.870 0.054 0.000 1.071 91 L CA 1.718 56.583 54.840 0.041 0.000 0.745 91 L CB -0.804 41.274 42.059 0.030 0.000 0.892 91 L HN 0.087 nan 8.230 nan 0.000 0.431 92 C N -0.316 119.014 119.300 0.050 0.000 2.419 92 C HA -0.093 4.368 4.460 0.002 0.000 0.281 92 C C 2.788 177.810 174.990 0.053 0.000 1.336 92 C CA 0.532 59.582 59.018 0.053 0.000 1.770 92 C CB -1.199 26.571 27.740 0.050 0.000 1.929 92 C HN 0.488 nan 8.230 nan 0.000 0.509 93 R N 1.068 121.597 120.500 0.049 0.000 2.073 93 R HA -0.128 4.213 4.340 0.002 0.000 0.234 93 R C 2.272 178.609 176.300 0.060 0.000 1.134 93 R CA 1.396 57.524 56.100 0.047 0.000 0.952 93 R CB -0.232 30.094 30.300 0.042 0.000 0.850 93 R HN 0.589 nan 8.270 nan 0.000 0.433 94 K N 0.460 120.902 120.400 0.070 0.000 2.057 94 K HA -0.084 4.237 4.320 0.002 0.000 0.206 94 K C 2.176 178.852 176.600 0.128 0.000 1.050 94 K CA 1.046 57.389 56.287 0.093 0.000 0.935 94 K CB -0.111 32.441 32.500 0.087 0.000 0.715 94 K HN 0.130 nan 8.250 nan 0.000 0.439 95 L N 0.567 121.866 121.223 0.127 0.000 2.046 95 L HA -0.194 4.147 4.340 0.002 0.000 0.208 95 L C 2.337 179.257 176.870 0.083 0.000 1.077 95 L CA 0.940 55.867 54.840 0.145 0.000 0.747 95 L CB -0.487 41.649 42.059 0.128 0.000 0.896 95 L HN -0.003 nan 8.230 nan 0.000 0.432 96 V N 0.009 119.958 119.914 0.058 0.000 2.358 96 V HA -0.262 3.859 4.120 0.002 0.000 0.246 96 V C 2.716 178.835 176.094 0.040 0.000 1.047 96 V CA 1.816 64.134 62.300 0.030 0.000 1.035 96 V CB -0.817 31.022 31.823 0.026 0.000 0.658 96 V HN 0.474 nan 8.190 nan 0.000 0.452 97 A N 0.703 123.561 122.820 0.063 0.000 1.930 97 A HA -0.184 4.138 4.320 0.002 0.000 0.217 97 A C 2.228 179.869 177.584 0.095 0.000 1.175 97 A CA 2.044 54.123 52.037 0.069 0.000 0.627 97 A CB -0.445 18.598 19.000 0.071 0.000 0.815 97 A HN 0.664 nan 8.150 nan 0.000 0.443 98 M N -0.510 119.175 119.600 0.140 0.000 2.556 98 M HA 0.094 4.576 4.480 0.002 0.000 0.245 98 M C 0.495 176.943 176.300 0.247 0.000 1.128 98 M CA 1.037 56.469 55.300 0.219 0.000 1.069 98 M CB -0.560 32.220 32.600 0.300 0.000 1.469 98 M HN 0.303 nan 8.290 nan 0.000 0.494 99 T N -0.882 113.718 114.554 0.076 0.000 2.945 99 T HA 0.664 5.016 4.350 0.002 0.000 0.286 99 T C -2.754 171.919 174.700 -0.045 0.000 1.025 99 T CA -1.880 60.165 62.100 -0.090 0.000 1.039 99 T CB 1.058 69.756 68.868 -0.283 0.000 1.068 99 T HN -0.034 nan 8.240 nan 0.000 0.497 100 P HA -0.020 nan 4.420 nan 0.000 0.268 100 P C 1.101 178.381 177.300 -0.033 0.000 1.189 100 P CA -0.105 62.975 63.100 -0.033 0.000 0.771 100 P CB 0.422 32.093 31.700 -0.048 0.000 0.822 101 Q N 2.694 122.485 119.800 -0.015 0.000 2.045 101 Q HA -0.176 4.165 4.340 0.002 0.000 0.206 101 Q C -0.695 175.292 176.000 -0.022 0.000 0.991 101 Q CA 2.581 58.377 55.803 -0.011 0.000 0.851 101 Q CB -1.887 26.849 28.738 -0.004 0.000 0.911 101 Q HN 0.424 nan 8.270 nan 0.000 0.418 102 P HA -0.056 nan 4.420 nan 0.000 0.225 102 P C -0.087 177.184 177.300 -0.048 0.000 1.148 102 P CA 0.798 63.877 63.100 -0.036 0.000 0.779 102 P CB -0.165 31.512 31.700 -0.039 0.000 0.780 103 L N 1.230 122.418 121.223 -0.058 0.000 2.334 103 L HA 0.172 4.514 4.340 0.002 0.000 0.286 103 L C 1.152 177.993 176.870 -0.049 0.000 1.108 103 L CA 0.092 54.890 54.840 -0.071 0.000 0.875 103 L CB -0.121 41.875 42.059 -0.105 0.000 1.246 103 L HN 0.084 nan 8.230 nan 0.000 0.439 104 E N 0.369 120.547 120.200 -0.037 0.000 2.715 104 E HA 0.192 4.544 4.350 0.002 0.000 0.224 104 E C -0.428 176.166 176.600 -0.009 0.000 0.962 104 E CA -0.355 56.034 56.400 -0.018 0.000 1.145 104 E CB 0.530 30.223 29.700 -0.013 0.000 1.083 104 E HN 0.377 nan 8.360 nan 0.000 0.506 105 C N 1.458 120.749 119.300 -0.014 0.000 2.369 105 C HA 0.653 5.114 4.460 0.002 0.000 0.322 105 C C -0.194 174.807 174.990 0.018 0.000 1.258 105 C CA -0.688 58.332 59.018 0.003 0.000 1.487 105 C CB 1.249 28.984 27.740 -0.008 0.000 2.165 105 C HN 0.228 nan 8.230 nan 0.000 0.483 106 V N 3.256 123.199 119.914 0.049 0.000 2.448 106 V HA 0.453 4.574 4.120 0.002 0.000 0.295 106 V C -0.706 175.466 176.094 0.130 0.000 1.025 106 V CA -0.408 61.937 62.300 0.074 0.000 0.859 106 V CB 1.541 33.399 31.823 0.057 0.000 0.988 106 V HN 0.762 nan 8.190 nan 0.000 0.431 107 F N 5.668 125.636 119.950 0.031 0.000 2.347 107 F HA 0.618 5.146 4.527 0.002 0.000 0.366 107 F C -0.182 175.665 175.800 0.078 0.000 1.107 107 F CA -0.525 57.523 58.000 0.081 0.000 1.058 107 F CB 0.776 39.819 39.000 0.073 0.000 1.236 107 F HN 0.339 nan 8.300 nan 0.000 0.456 108 L N 5.952 127.100 121.223 -0.125 0.000 2.371 108 L HA 0.711 5.053 4.340 0.002 0.000 0.272 108 L C 0.228 177.105 176.870 0.011 0.000 1.124 108 L CA -0.270 54.545 54.840 -0.042 0.000 0.816 108 L CB 0.974 42.948 42.059 -0.142 0.000 1.129 108 L HN 0.761 nan 8.230 nan 0.000 0.448 109 A N 1.465 124.361 122.820 0.128 0.000 2.535 109 A HA 0.540 4.861 4.320 0.002 0.000 0.296 109 A C -0.620 177.039 177.584 0.125 0.000 1.248 109 A CA -0.382 51.771 52.037 0.193 0.000 0.686 109 A CB 0.979 20.165 19.000 0.309 0.000 1.315 109 A HN 0.728 nan 8.150 nan 0.000 0.460 110 D N -0.355 120.126 120.400 0.135 0.000 2.355 110 D HA 0.264 4.905 4.640 0.002 0.000 0.206 110 D C 0.680 177.018 176.300 0.062 0.000 1.010 110 D CA 1.021 55.072 54.000 0.085 0.000 0.875 110 D CB 0.243 41.097 40.800 0.090 0.000 0.966 110 D HN 0.721 nan 8.370 nan 0.000 0.512 111 S N -1.804 113.941 115.700 0.075 0.000 2.596 111 S HA 0.568 5.039 4.470 0.002 0.000 0.270 111 S C 1.149 175.786 174.600 0.061 0.000 1.155 111 S CA -0.523 57.712 58.200 0.057 0.000 0.827 111 S CB 1.375 64.602 63.200 0.045 0.000 1.130 111 S HN -0.001 nan 8.310 nan 0.000 0.467 112 G N 1.363 110.194 108.800 0.051 0.000 2.418 112 G HA2 -0.099 3.863 3.960 0.002 0.000 0.217 112 G HA3 -0.099 3.863 3.960 0.002 0.000 0.217 112 G C 1.317 176.229 174.900 0.021 0.000 1.158 112 G CA 1.150 46.278 45.100 0.048 0.000 0.771 112 G HN 0.778 nan 8.290 nan 0.000 0.545 113 S N -0.019 115.686 115.700 0.009 0.000 2.370 113 S HA -0.129 4.342 4.470 0.002 0.000 0.226 113 S C 2.489 177.091 174.600 0.003 0.000 1.033 113 S CA 1.244 59.437 58.200 -0.012 0.000 1.011 113 S CB -0.301 62.899 63.200 -0.000 0.000 0.852 113 S HN 0.184 nan 8.310 nan 0.000 0.457 114 V N 1.916 121.851 119.914 0.035 0.000 2.407 114 V HA -0.178 3.944 4.120 0.002 0.000 0.248 114 V C 2.614 178.708 176.094 0.001 0.000 1.055 114 V CA 1.578 63.908 62.300 0.050 0.000 1.049 114 V CB -1.186 30.706 31.823 0.115 0.000 0.662 114 V HN 0.543 nan 8.190 nan 0.000 0.455 115 A N -0.396 122.438 122.820 0.023 0.000 1.978 115 A HA -0.159 4.162 4.320 0.002 0.000 0.220 115 A C 2.386 179.944 177.584 -0.044 0.000 1.170 115 A CA 2.064 54.108 52.037 0.011 0.000 0.636 115 A CB -0.556 18.474 19.000 0.049 0.000 0.810 115 A HN 0.350 nan 8.150 nan 0.000 0.448 116 V N 0.067 119.953 119.914 -0.047 0.000 2.323 116 V HA -0.174 3.948 4.120 0.002 0.000 0.244 116 V C 2.494 178.521 176.094 -0.110 0.000 1.041 116 V CA 1.887 64.134 62.300 -0.088 0.000 1.025 116 V CB -0.634 31.138 31.823 -0.084 0.000 0.656 116 V HN 0.538 nan 8.190 nan 0.000 0.451 117 E N 0.074 120.227 120.200 -0.080 0.000 2.097 117 E HA -0.202 4.149 4.350 0.002 0.000 0.196 117 E C 2.318 178.867 176.600 -0.085 0.000 1.000 117 E CA 1.491 57.856 56.400 -0.059 0.000 0.804 117 E CB -0.443 29.261 29.700 0.006 0.000 0.740 117 E HN 0.465 nan 8.360 nan 0.000 0.454 118 V N 1.594 121.402 119.914 -0.175 0.000 2.295 118 V HA -0.282 3.839 4.120 0.002 0.000 0.246 118 V C 2.480 178.499 176.094 -0.125 0.000 1.049 118 V CA 1.887 64.059 62.300 -0.214 0.000 1.024 118 V CB -0.835 30.763 31.823 -0.375 0.000 0.648 118 V HN 0.277 nan 8.190 nan 0.000 0.447 119 A N -0.692 122.047 122.820 -0.135 0.000 1.908 119 A HA -0.261 4.060 4.320 0.002 0.000 0.218 119 A C 2.233 179.796 177.584 -0.035 0.000 1.181 119 A CA 2.361 54.326 52.037 -0.121 0.000 0.627 119 A CB -0.482 18.450 19.000 -0.113 0.000 0.818 119 A HN 0.509 nan 8.150 nan 0.000 0.445 120 M N -0.891 118.690 119.600 -0.032 0.000 2.086 120 M HA -0.157 4.324 4.480 0.002 0.000 0.261 120 M C 2.172 178.601 176.300 0.216 0.000 1.067 120 M CA 1.788 57.123 55.300 0.058 0.000 1.116 120 M CB -0.349 32.113 32.600 -0.230 0.000 1.348 120 M HN 0.310 nan 8.290 nan 0.000 0.407 121 K N 0.056 120.550 120.400 0.156 0.000 2.097 121 K HA -0.086 4.235 4.320 0.002 0.000 0.206 121 K C 1.922 178.691 176.600 0.281 0.000 1.049 121 K CA 1.357 57.788 56.287 0.241 0.000 0.933 121 K CB -0.163 32.493 32.500 0.260 0.000 0.717 121 K HN 0.316 nan 8.250 nan 0.000 0.442 122 M N 0.251 119.925 119.600 0.123 0.000 2.108 122 M HA -0.195 4.286 4.480 0.002 0.000 0.261 122 M C 2.378 178.692 176.300 0.024 0.000 1.066 122 M CA 1.728 56.974 55.300 -0.091 0.000 1.107 122 M CB -0.302 32.069 32.600 -0.382 0.000 1.356 122 M HN 0.231 nan 8.290 nan 0.000 0.406 123 A N 0.224 123.095 122.820 0.086 0.000 1.933 123 A HA -0.110 4.211 4.320 0.002 0.000 0.218 123 A C 2.061 179.798 177.584 0.254 0.000 1.175 123 A CA 1.331 53.450 52.037 0.138 0.000 0.628 123 A CB -0.847 18.282 19.000 0.216 0.000 0.814 123 A HN 0.457 nan 8.150 nan 0.000 0.444 124 L N -1.164 120.219 121.223 0.267 0.000 2.056 124 L HA -0.200 4.141 4.340 0.002 0.000 0.207 124 L C 2.883 179.883 176.870 0.216 0.000 1.078 124 L CA 1.416 56.407 54.840 0.252 0.000 0.749 124 L CB -0.585 41.614 42.059 0.234 0.000 0.901 124 L HN 0.458 nan 8.230 nan 0.000 0.433 125 Q N -0.961 118.953 119.800 0.190 0.000 2.119 125 Q HA -0.247 4.094 4.340 0.002 0.000 0.201 125 Q C 2.134 178.191 176.000 0.096 0.000 0.972 125 Q CA 1.718 57.611 55.803 0.151 0.000 0.847 125 Q CB -0.167 28.692 28.738 0.202 0.000 0.903 125 Q HN 0.458 nan 8.270 nan 0.000 0.433 126 Y N -0.528 119.722 120.300 -0.083 0.000 2.097 126 Y HA -0.283 4.268 4.550 0.002 0.000 0.282 126 Y C 1.477 177.188 175.900 -0.314 0.000 1.152 126 Y CA 1.903 59.837 58.100 -0.277 0.000 1.136 126 Y CB -0.478 37.703 38.460 -0.466 0.000 0.975 126 Y HN 0.133 nan 8.280 nan 0.000 0.498 127 W N 0.231 121.551 121.300 0.033 0.000 2.476 127 W HA -0.112 4.550 4.660 0.002 0.000 0.281 127 W C 2.653 179.127 176.519 -0.076 0.000 1.230 127 W CA 0.891 58.199 57.345 -0.061 0.000 1.287 127 W CB -0.343 29.127 29.460 0.016 0.000 1.108 127 W HN 0.082 nan 8.180 nan 0.000 0.567 128 Q N 0.939 120.836 119.800 0.162 0.000 2.084 128 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 128 Q C 2.254 178.267 176.000 0.021 0.000 0.978 128 Q CA 1.974 57.831 55.803 0.090 0.000 0.844 128 Q CB -0.482 28.303 28.738 0.079 0.000 0.898 128 Q HN 0.288 nan 8.270 nan 0.000 0.426 129 A N 1.075 123.870 122.820 -0.041 0.000 1.972 129 A HA -0.145 4.176 4.320 0.002 0.000 0.219 129 A C 1.919 179.434 177.584 -0.116 0.000 1.169 129 A CA 1.401 53.386 52.037 -0.087 0.000 0.635 129 A CB -0.256 18.666 19.000 -0.131 0.000 0.810 129 A HN 0.322 nan 8.150 nan 0.000 0.446 130 K N -1.403 118.900 120.400 -0.161 0.000 2.459 130 K HA 0.168 4.490 4.320 0.002 0.000 0.193 130 K C 1.037 177.644 176.600 0.012 0.000 1.030 130 K CA 0.518 56.739 56.287 -0.110 0.000 1.026 130 K CB -0.073 32.322 32.500 -0.175 0.000 0.809 130 K HN 0.683 nan 8.250 nan 0.000 0.504 131 G N 2.109 110.929 108.800 0.034 0.000 2.136 131 G HA2 -0.263 3.698 3.960 0.002 0.000 0.242 131 G HA3 -0.263 3.698 3.960 0.002 0.000 0.242 131 G C -0.404 174.529 174.900 0.055 0.000 0.989 131 G CA -0.053 45.069 45.100 0.037 0.000 0.682 131 G HN 0.380 nan 8.290 nan 0.000 0.522 132 E N -0.057 120.209 120.200 0.110 0.000 2.191 132 E HA 0.608 4.959 4.350 0.002 0.000 0.278 132 E C 0.496 177.110 176.600 0.024 0.000 0.972 132 E CA -0.190 56.248 56.400 0.064 0.000 0.804 132 E CB 1.404 31.159 29.700 0.091 0.000 1.110 132 E HN 0.516 nan 8.360 nan 0.000 0.394 133 A N 4.765 127.564 122.820 -0.035 0.000 3.037 133 A HA 0.147 4.468 4.320 0.002 0.000 0.272 133 A C -0.116 177.408 177.584 -0.101 0.000 1.723 133 A CA -0.049 51.963 52.037 -0.042 0.000 1.413 133 A CB -0.355 18.624 19.000 -0.035 0.000 1.112 133 A HN 0.480 nan 8.150 nan 0.000 0.606 134 R N 0.875 121.292 120.500 -0.139 0.000 2.337 134 R HA 0.391 4.732 4.340 0.002 0.000 0.319 134 R C -0.312 175.883 176.300 -0.175 0.000 0.954 134 R CA -0.150 55.789 56.100 -0.268 0.000 0.840 134 R CB 1.184 31.094 30.300 -0.649 0.000 1.164 134 R HN 0.689 nan 8.270 nan 0.000 0.472 135 Q N 1.391 121.093 119.800 -0.162 0.000 2.103 135 Q HA 0.194 4.536 4.340 0.002 0.000 0.219 135 Q C -0.196 175.704 176.000 -0.167 0.000 0.784 135 Q CA -0.069 55.665 55.803 -0.115 0.000 1.014 135 Q CB 1.307 30.038 28.738 -0.012 0.000 1.183 135 Q HN 0.286 nan 8.270 nan 0.000 0.469 136 R N 0.033 120.376 120.500 -0.260 0.000 2.540 136 R HA 0.495 4.836 4.340 0.002 0.000 0.287 136 R C -0.955 175.094 176.300 -0.417 0.000 0.980 136 R CA -0.399 55.574 56.100 -0.213 0.000 0.966 136 R CB 1.151 31.349 30.300 -0.168 0.000 1.106 136 R HN -0.112 nan 8.270 nan 0.000 0.480 137 F N 1.532 121.396 119.950 -0.144 0.000 2.469 137 F HA 0.341 4.870 4.527 0.003 0.000 0.332 137 F C -0.161 175.490 175.800 -0.248 0.000 1.103 137 F CA -1.044 56.855 58.000 -0.168 0.000 0.979 137 F CB 1.416 40.319 39.000 -0.163 0.000 1.137 137 F HN 0.156 nan 8.300 nan 0.000 0.463 138 L N 3.048 124.226 121.223 -0.075 0.000 2.287 138 L HA 0.660 5.001 4.340 0.002 0.000 0.287 138 L C -0.215 176.572 176.870 -0.139 0.000 1.022 138 L CA 0.299 55.045 54.840 -0.157 0.000 0.814 138 L CB 1.066 43.029 42.059 -0.159 0.000 1.217 138 L HN 0.692 nan 8.230 nan 0.000 0.420 139 T N 3.833 118.252 114.554 -0.225 0.000 2.742 139 T HA 0.587 4.939 4.350 0.002 0.000 0.282 139 T C -0.733 173.960 174.700 -0.012 0.000 1.025 139 T CA -0.471 61.525 62.100 -0.174 0.000 1.020 139 T CB 0.558 69.346 68.868 -0.133 0.000 1.317 139 T HN 0.291 nan 8.240 nan 0.000 0.538 140 F N 1.343 121.344 119.950 0.086 0.000 2.432 140 F HA 0.563 5.091 4.527 0.002 0.000 0.329 140 F C 1.344 177.248 175.800 0.174 0.000 1.076 140 F CA -1.389 56.646 58.000 0.058 0.000 1.018 140 F CB 1.348 40.285 39.000 -0.105 0.000 1.201 140 F HN 0.324 nan 8.300 nan 0.000 0.489 141 R N 1.331 122.041 120.500 0.349 0.000 2.738 141 R HA 0.055 4.397 4.340 0.002 0.000 0.268 141 R C 0.364 176.734 176.300 0.116 0.000 1.062 141 R CA 0.023 56.249 56.100 0.210 0.000 1.158 141 R CB 0.130 30.488 30.300 0.096 0.000 1.046 141 R HN 0.781 nan 8.270 nan 0.000 0.493 142 N N -1.374 117.369 118.700 0.071 0.000 2.878 142 N HA -0.140 4.601 4.740 0.002 0.000 0.247 142 N C -0.031 175.528 175.510 0.082 0.000 1.021 142 N CA 1.169 54.247 53.050 0.047 0.000 0.873 142 N CB -0.921 37.568 38.487 0.003 0.000 1.128 142 N HN 0.820 nan 8.380 nan 0.000 0.571 143 G N -0.395 108.483 108.800 0.131 0.000 2.476 143 G HA2 0.457 4.419 3.960 0.002 0.000 0.286 143 G HA3 0.457 4.419 3.960 0.002 0.000 0.286 143 G C -1.114 173.797 174.900 0.018 0.000 1.177 143 G CA -0.122 45.017 45.100 0.065 0.000 0.870 143 G HN 0.232 nan 8.290 nan 0.000 0.528 144 Y N -0.243 119.834 120.300 -0.373 0.000 2.401 144 Y HA 0.476 5.027 4.550 0.002 0.000 0.330 144 Y C -0.168 175.436 175.900 -0.495 0.000 1.071 144 Y CA -0.997 56.934 58.100 -0.282 0.000 1.049 144 Y CB 1.526 39.907 38.460 -0.132 0.000 1.239 144 Y HN 0.678 nan 8.280 nan 0.000 0.437 145 H N 3.358 122.000 119.070 -0.713 0.000 3.078 145 H HA 0.589 5.146 4.556 0.002 0.000 0.263 145 H C 0.452 175.397 175.328 -0.639 0.000 1.177 145 H CA 0.078 55.808 56.048 -0.530 0.000 1.128 145 H CB 1.231 30.848 29.762 -0.242 0.000 1.623 145 H HN 0.959 nan 8.280 nan 0.000 0.592 146 G N 0.025 108.182 108.800 -1.071 0.000 2.355 146 G HA2 -0.148 3.814 3.960 0.002 0.000 0.619 146 G HA3 -0.148 3.814 3.960 0.002 0.000 0.619 146 G C -0.895 173.928 174.900 -0.128 0.000 1.337 146 G CA -0.388 44.449 45.100 -0.439 0.000 0.993 146 G HN 0.107 nan 8.290 nan 0.000 0.599 147 D N -0.054 120.373 120.400 0.044 0.000 2.389 147 D HA 0.163 4.804 4.640 0.002 0.000 0.206 147 D C 1.859 178.164 176.300 0.008 0.000 1.055 147 D CA 1.278 55.338 54.000 0.100 0.000 0.856 147 D CB 0.395 41.268 40.800 0.123 0.000 0.957 147 D HN 0.777 nan 8.370 nan 0.000 0.509 148 T N -1.801 112.752 114.554 -0.001 0.000 2.766 148 T HA 0.084 4.435 4.350 0.002 0.000 0.295 148 T C 1.323 176.030 174.700 0.012 0.000 1.024 148 T CA -0.741 61.366 62.100 0.012 0.000 1.018 148 T CB 0.805 69.698 68.868 0.041 0.000 1.002 148 T HN -0.024 nan 8.240 nan 0.000 0.532 149 F N 1.437 121.319 119.950 -0.113 0.000 2.043 149 F HA -0.023 4.506 4.527 0.002 0.000 0.297 149 F C 2.413 178.143 175.800 -0.116 0.000 1.121 149 F CA 2.307 60.229 58.000 -0.130 0.000 1.199 149 F CB -0.992 37.971 39.000 -0.061 0.000 0.968 149 F HN 0.707 nan 8.300 nan 0.000 0.478 150 G N -0.399 108.544 108.800 0.239 0.000 2.421 150 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 150 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 150 G C 1.770 176.592 174.900 -0.129 0.000 1.171 150 G CA 0.917 46.041 45.100 0.039 0.000 0.775 150 G HN 0.667 nan 8.290 nan 0.000 0.543 151 A N 0.628 123.397 122.820 -0.086 0.000 1.908 151 A HA -0.022 4.299 4.320 0.002 0.000 0.218 151 A C 2.474 180.021 177.584 -0.063 0.000 1.181 151 A CA 1.932 53.910 52.037 -0.098 0.000 0.627 151 A CB -0.394 18.552 19.000 -0.090 0.000 0.818 151 A HN 0.396 nan 8.150 nan 0.000 0.445 152 M N 0.534 120.089 119.600 -0.076 0.000 2.159 152 M HA -0.154 4.327 4.480 0.002 0.000 0.263 152 M C 2.281 178.594 176.300 0.021 0.000 1.063 152 M CA 1.723 57.015 55.300 -0.013 0.000 1.110 152 M CB -0.433 32.062 32.600 -0.175 0.000 1.374 152 M HN 0.624 nan 8.290 nan 0.000 0.411 153 S N -0.044 115.556 115.700 -0.166 0.000 2.537 153 S HA -0.035 4.436 4.470 0.002 0.000 0.240 153 S C 1.280 175.966 174.600 0.143 0.000 0.981 153 S CA 0.915 59.046 58.200 -0.115 0.000 0.948 153 S CB -0.790 62.254 63.200 -0.259 0.000 0.759 153 S HN 0.479 nan 8.310 nan 0.000 0.531 154 V N -3.000 117.001 119.914 0.146 0.000 3.253 154 V HA 0.487 4.608 4.120 0.002 0.000 0.320 154 V C 0.488 176.843 176.094 0.434 0.000 1.442 154 V CA -1.097 61.321 62.300 0.196 0.000 1.097 154 V CB -1.263 30.508 31.823 -0.086 0.000 1.008 154 V HN 0.459 nan 8.190 nan 0.000 0.463 155 C N 1.564 121.114 119.300 0.417 0.000 2.459 155 C HA 0.441 4.902 4.460 0.002 0.000 0.374 155 C C 0.761 175.875 174.990 0.208 0.000 1.241 155 C CA -0.091 59.116 59.018 0.316 0.000 2.352 155 C CB 0.575 28.488 27.740 0.290 0.000 2.490 155 C HN 0.742 nan 8.230 nan 0.000 0.583 156 D N 2.426 122.880 120.400 0.090 0.000 2.581 156 D HA 0.017 4.658 4.640 0.002 0.000 0.238 156 D C -1.442 174.593 176.300 -0.442 0.000 1.145 156 D CA -0.478 53.450 54.000 -0.120 0.000 0.866 156 D CB 0.768 41.535 40.800 -0.054 0.000 1.151 156 D HN 0.289 nan 8.370 nan 0.000 0.500 157 P HA -0.129 nan 4.420 nan 0.000 0.216 157 P C 0.510 177.539 177.300 -0.452 0.000 1.150 157 P CA 0.970 63.526 63.100 -0.907 0.000 0.837 157 P CB 0.220 31.538 31.700 -0.636 0.000 0.786 158 D N -1.053 119.176 120.400 -0.284 0.000 2.120 158 D HA -0.086 4.556 4.640 0.002 0.000 0.202 158 D C 1.617 177.855 176.300 -0.104 0.000 0.972 158 D CA 0.890 54.800 54.000 -0.149 0.000 0.837 158 D CB -0.749 39.986 40.800 -0.108 0.000 0.989 158 D HN 0.086 nan 8.370 nan 0.000 0.469 159 N N 0.859 119.499 118.700 -0.100 0.000 2.149 159 N HA -0.089 4.653 4.740 0.002 0.000 0.188 159 N C 1.530 177.027 175.510 -0.021 0.000 1.019 159 N CA 0.847 53.870 53.050 -0.046 0.000 0.857 159 N CB -0.249 38.221 38.487 -0.029 0.000 0.997 159 N HN 0.002 nan 8.380 nan 0.000 0.426 160 S N 0.269 115.950 115.700 -0.031 0.000 2.556 160 S HA 0.259 4.730 4.470 0.002 0.000 0.216 160 S C 0.316 175.044 174.600 0.213 0.000 0.970 160 S CA -0.189 58.081 58.200 0.117 0.000 0.912 160 S CB -0.009 63.302 63.200 0.186 0.000 0.790 160 S HN 0.277 nan 8.310 nan 0.000 0.504 161 M N 1.153 120.795 119.600 0.070 0.000 2.632 161 M HA -0.222 4.259 4.480 0.002 0.000 0.184 161 M C 0.240 176.628 176.300 0.147 0.000 0.976 161 M CA 0.379 55.715 55.300 0.059 0.000 0.612 161 M CB -2.055 30.561 32.600 0.026 0.000 1.181 161 M HN 0.492 nan 8.290 nan 0.000 0.840 162 H N -0.355 118.756 119.070 0.068 0.000 2.521 162 H HA -0.082 4.475 4.556 0.002 0.000 0.286 162 H C 2.099 177.429 175.328 0.004 0.000 1.034 162 H CA 1.226 57.365 56.048 0.152 0.000 1.278 162 H CB 0.287 30.124 29.762 0.126 0.000 1.386 162 H HN 0.842 nan 8.280 nan 0.000 0.567 163 S N 0.870 116.591 115.700 0.035 0.000 2.419 163 S HA -0.154 4.317 4.470 0.002 0.000 0.235 163 S C 2.015 176.512 174.600 -0.172 0.000 1.019 163 S CA 0.731 58.906 58.200 -0.042 0.000 0.982 163 S CB -0.562 62.608 63.200 -0.050 0.000 0.789 163 S HN 0.359 nan 8.310 nan 0.000 0.490 164 L N -0.996 119.967 121.223 -0.432 0.000 2.191 164 L HA -0.013 4.328 4.340 0.002 0.000 0.212 164 L C 1.711 178.205 176.870 -0.625 0.000 1.103 164 L CA 1.195 55.578 54.840 -0.762 0.000 0.769 164 L CB -0.435 40.726 42.059 -1.496 0.000 0.908 164 L HN 0.536 nan 8.230 nan 0.000 0.438 165 W N -1.208 120.124 121.300 0.053 0.000 2.846 165 W HA 0.271 4.932 4.660 0.001 0.000 0.391 165 W C 0.643 177.208 176.519 0.077 0.000 1.011 165 W CA -0.862 56.519 57.345 0.060 0.000 1.832 165 W CB -0.134 29.347 29.460 0.035 0.000 1.151 165 W HN -0.230 nan 8.180 nan 0.000 0.582 166 K N 1.536 122.036 120.400 0.166 0.000 2.453 166 K HA 0.266 4.587 4.320 0.002 0.000 0.280 166 K C 1.309 178.001 176.600 0.153 0.000 1.045 166 K CA 1.662 58.030 56.287 0.135 0.000 1.059 166 K CB 0.101 32.648 32.500 0.078 0.000 0.901 166 K HN 0.325 nan 8.250 nan 0.000 0.475 167 G N 3.327 112.218 108.800 0.152 0.000 2.232 167 G HA2 -0.314 3.647 3.960 0.002 0.000 0.226 167 G HA3 -0.314 3.647 3.960 0.002 0.000 0.226 167 G C 0.377 175.403 174.900 0.210 0.000 0.996 167 G CA 0.306 45.498 45.100 0.153 0.000 0.626 167 G HN 0.699 nan 8.290 nan 0.000 0.509 168 Y N 0.497 120.878 120.300 0.136 0.000 2.506 168 Y HA 0.606 5.158 4.550 0.003 0.000 0.287 168 Y C 1.518 177.510 175.900 0.153 0.000 1.147 168 Y CA 0.102 58.310 58.100 0.179 0.000 1.241 168 Y CB 0.218 38.816 38.460 0.231 0.000 1.279 168 Y HN 0.182 nan 8.280 nan 0.000 0.527 169 L N 2.993 124.262 121.223 0.076 0.000 2.397 169 L HA 0.222 4.563 4.340 0.002 0.000 0.271 169 L C -2.068 174.712 176.870 -0.149 0.000 1.148 169 L CA -1.903 52.771 54.840 -0.277 0.000 0.825 169 L CB 0.430 42.279 42.059 -0.351 0.000 1.117 169 L HN 0.072 nan 8.230 nan 0.000 0.456 170 P HA 0.108 nan 4.420 nan 0.000 0.271 170 P C -1.229 176.072 177.300 0.002 0.000 1.218 170 P CA -0.269 62.813 63.100 -0.030 0.000 0.780 170 P CB 0.476 32.185 31.700 0.015 0.000 0.901 171 E N 2.100 122.332 120.200 0.054 0.000 2.081 171 E HA 0.218 4.569 4.350 0.002 0.000 0.281 171 E C -0.001 176.658 176.600 0.099 0.000 0.986 171 E CA -0.508 55.961 56.400 0.114 0.000 0.796 171 E CB 0.507 30.270 29.700 0.105 0.000 1.085 171 E HN 0.371 nan 8.360 nan 0.000 0.398 172 N N 2.080 120.861 118.700 0.135 0.000 2.538 172 N HA 0.411 5.153 4.740 0.002 0.000 0.292 172 N C -0.445 174.978 175.510 -0.146 0.000 1.262 172 N CA -0.450 52.568 53.050 -0.052 0.000 0.976 172 N CB 0.788 39.175 38.487 -0.166 0.000 1.161 172 N HN 0.272 nan 8.380 nan 0.000 0.598 173 L N 0.987 122.009 121.223 -0.334 0.000 2.289 173 L HA 0.430 4.772 4.340 0.002 0.000 0.285 173 L C -0.798 175.816 176.870 -0.427 0.000 1.049 173 L CA -0.397 54.280 54.840 -0.273 0.000 0.804 173 L CB 0.343 42.228 42.059 -0.289 0.000 1.195 173 L HN 0.292 nan 8.230 nan 0.000 0.428 174 F N 2.200 122.168 119.950 0.031 0.000 2.382 174 F HA 0.542 5.071 4.527 0.002 0.000 0.361 174 F C 0.666 176.533 175.800 0.111 0.000 1.109 174 F CA -0.533 57.515 58.000 0.081 0.000 1.031 174 F CB 1.426 40.471 39.000 0.075 0.000 1.234 174 F HN 0.493 nan 8.300 nan 0.000 0.445 175 A N 4.740 127.736 122.820 0.292 0.000 2.313 175 A HA 0.685 5.006 4.320 0.002 0.000 0.261 175 A C -2.461 175.310 177.584 0.312 0.000 1.090 175 A CA -1.540 50.702 52.037 0.343 0.000 0.807 175 A CB -0.052 19.291 19.000 0.572 0.000 1.055 175 A HN 0.389 nan 8.150 nan 0.000 0.492 176 P HA 0.301 nan 4.420 nan 0.000 0.271 176 P C -0.236 176.997 177.300 -0.112 0.000 1.218 176 P CA 0.113 63.260 63.100 0.078 0.000 0.780 176 P CB 0.475 32.218 31.700 0.072 0.000 0.901 177 A N 4.548 127.262 122.820 -0.177 0.000 2.531 177 A HA 0.253 4.575 4.320 0.002 0.000 0.236 177 A C -1.977 175.260 177.584 -0.578 0.000 1.062 177 A CA -0.757 51.029 52.037 -0.418 0.000 0.760 177 A CB -1.510 17.355 19.000 -0.224 0.000 0.995 177 A HN 0.412 nan 8.150 nan 0.000 0.501 178 P HA 0.125 nan 4.420 nan 0.000 0.263 178 P C -0.023 177.129 177.300 -0.246 0.000 1.195 178 P CA 0.264 62.852 63.100 -0.853 0.000 0.762 178 P CB 0.590 31.336 31.700 -1.589 0.000 0.799 179 Q N 0.747 120.545 119.800 -0.004 0.000 2.204 179 Q HA 0.050 4.391 4.340 0.002 0.000 0.198 179 Q C 0.371 176.421 176.000 0.083 0.000 0.946 179 Q CA 0.632 56.445 55.803 0.016 0.000 0.859 179 Q CB -0.041 28.692 28.738 -0.008 0.000 0.946 179 Q HN 0.419 nan 8.270 nan 0.000 0.474 180 S N 1.444 117.243 115.700 0.164 0.000 2.537 180 S HA 0.119 4.590 4.470 0.002 0.000 0.286 180 S C -0.049 174.738 174.600 0.311 0.000 1.299 180 S CA -0.018 58.305 58.200 0.205 0.000 1.067 180 S CB 0.466 63.804 63.200 0.231 0.000 0.864 180 S HN 0.177 nan 8.310 nan 0.000 0.494 181 R N 1.608 122.248 120.500 0.234 0.000 2.459 181 R HA 0.225 4.567 4.340 0.002 0.000 0.281 181 R C 1.391 177.802 176.300 0.185 0.000 1.050 181 R CA -0.667 55.543 56.100 0.184 0.000 1.055 181 R CB 0.295 30.656 30.300 0.103 0.000 1.045 181 R HN 0.605 nan 8.270 nan 0.000 0.495 182 M N 1.639 121.276 119.600 0.062 0.000 2.159 182 M HA -0.165 4.316 4.480 0.002 0.000 0.263 182 M C 0.825 177.087 176.300 -0.063 0.000 1.063 182 M CA 1.951 57.206 55.300 -0.075 0.000 1.110 182 M CB -0.113 32.393 32.600 -0.157 0.000 1.374 182 M HN 0.560 nan 8.290 nan 0.000 0.411 183 D N 0.081 120.475 120.400 -0.009 0.000 2.117 183 D HA -0.003 4.638 4.640 0.002 0.000 0.198 183 D C 1.332 177.661 176.300 0.049 0.000 0.982 183 D CA 1.480 55.483 54.000 0.006 0.000 0.828 183 D CB -0.358 40.449 40.800 0.012 0.000 0.967 183 D HN 0.517 nan 8.370 nan 0.000 0.464 184 G N -0.361 108.499 108.800 0.101 0.000 2.882 184 G HA2 0.465 4.426 3.960 0.002 0.000 0.164 184 G HA3 0.465 4.426 3.960 0.002 0.000 0.164 184 G C -0.085 174.953 174.900 0.229 0.000 1.429 184 G CA 0.253 45.433 45.100 0.133 0.000 1.059 184 G HN 0.273 nan 8.290 nan 0.000 0.581 185 E N -0.992 119.319 120.200 0.185 0.000 2.250 185 E HA 0.484 4.835 4.350 0.002 0.000 0.269 185 E C -0.800 175.890 176.600 0.149 0.000 1.018 185 E CA -1.112 55.394 56.400 0.176 0.000 0.873 185 E CB 1.119 30.872 29.700 0.088 0.000 1.134 185 E HN 0.559 nan 8.360 nan 0.000 0.403 186 W N 1.895 123.085 121.300 -0.184 0.000 2.316 186 W HA 0.471 5.133 4.660 0.002 0.000 0.321 186 W C -1.127 175.288 176.519 -0.173 0.000 1.203 186 W CA 0.019 57.161 57.345 -0.339 0.000 1.214 186 W CB 1.100 30.250 29.460 -0.517 0.000 1.169 186 W HN 0.693 nan 8.180 nan 0.000 0.561 187 D N 3.440 123.197 120.400 -1.072 0.000 2.620 187 D HA 0.096 4.737 4.640 0.002 0.000 0.252 187 D C 0.569 176.117 176.300 -1.254 0.000 1.207 187 D CA -0.240 53.249 54.000 -0.852 0.000 0.884 187 D CB 1.579 42.105 40.800 -0.457 0.000 1.262 187 D HN 0.456 nan 8.370 nan 0.000 0.552 188 E N 2.157 121.864 120.200 -0.822 0.000 2.333 188 E HA -0.123 4.228 4.350 0.002 0.000 0.198 188 E C 1.523 177.916 176.600 -0.344 0.000 1.007 188 E CA 0.302 56.407 56.400 -0.493 0.000 0.845 188 E CB 0.262 29.899 29.700 -0.105 0.000 0.766 188 E HN 0.473 nan 8.360 nan 0.000 0.507 189 R N 0.765 121.078 120.500 -0.311 0.000 2.152 189 R HA -0.145 4.196 4.340 0.002 0.000 0.232 189 R C 1.750 177.949 176.300 -0.168 0.000 1.117 189 R CA 0.993 56.984 56.100 -0.182 0.000 0.981 189 R CB -0.009 30.205 30.300 -0.143 0.000 0.870 189 R HN 0.090 nan 8.270 nan 0.000 0.451 190 D N 0.107 120.325 120.400 -0.303 0.000 2.203 190 D HA -0.198 4.443 4.640 0.002 0.000 0.199 190 D C 1.555 177.877 176.300 0.037 0.000 0.997 190 D CA 1.185 55.091 54.000 -0.156 0.000 0.863 190 D CB 0.122 40.663 40.800 -0.432 0.000 0.928 190 D HN 0.135 nan 8.370 nan 0.000 0.458 191 M N -0.069 119.443 119.600 -0.147 0.000 2.447 191 M HA -0.034 4.448 4.480 0.002 0.000 0.264 191 M C 2.333 178.744 176.300 0.185 0.000 1.095 191 M CA 0.309 55.605 55.300 -0.007 0.000 1.125 191 M CB -0.865 31.686 32.600 -0.082 0.000 1.389 191 M HN 0.034 nan 8.290 nan 0.000 0.459 192 V N -0.106 119.875 119.914 0.111 0.000 2.287 192 V HA -0.141 3.980 4.120 0.002 0.000 0.248 192 V C 2.154 178.347 176.094 0.164 0.000 1.053 192 V CA 2.546 64.913 62.300 0.112 0.000 1.027 192 V CB -1.691 30.166 31.823 0.056 0.000 0.646 192 V HN 0.393 nan 8.190 nan 0.000 0.447 193 G N -0.936 107.982 108.800 0.198 0.000 2.491 193 G HA2 -0.341 3.620 3.960 0.002 0.000 0.218 193 G HA3 -0.341 3.620 3.960 0.002 0.000 0.218 193 G C 1.557 176.613 174.900 0.260 0.000 1.180 193 G CA 1.240 46.463 45.100 0.205 0.000 0.774 193 G HN 0.637 nan 8.290 nan 0.000 0.562 194 F N 2.330 122.434 119.950 0.256 0.000 2.134 194 F HA 0.057 4.585 4.527 0.002 0.000 0.299 194 F C 2.800 178.711 175.800 0.186 0.000 1.097 194 F CA 1.444 59.614 58.000 0.283 0.000 1.264 194 F CB -0.132 39.177 39.000 0.515 0.000 1.001 194 F HN 0.231 nan 8.300 nan 0.000 0.479 195 A N 0.405 123.395 122.820 0.283 0.000 1.898 195 A HA -0.177 4.144 4.320 0.002 0.000 0.216 195 A C 2.333 179.933 177.584 0.026 0.000 1.181 195 A CA 1.554 53.675 52.037 0.140 0.000 0.620 195 A CB -0.820 18.274 19.000 0.156 0.000 0.819 195 A HN 0.463 nan 8.150 nan 0.000 0.442 196 R N -0.346 120.181 120.500 0.045 0.000 2.081 196 R HA -0.047 4.294 4.340 0.002 0.000 0.235 196 R C 1.897 178.191 176.300 -0.009 0.000 1.131 196 R CA 1.471 57.582 56.100 0.018 0.000 0.960 196 R CB -0.379 29.946 30.300 0.042 0.000 0.856 196 R HN 0.503 nan 8.270 nan 0.000 0.436 197 L N 0.128 121.337 121.223 -0.024 0.000 2.056 197 L HA -0.167 4.175 4.340 0.002 0.000 0.207 197 L C 2.639 179.470 176.870 -0.065 0.000 1.078 197 L CA 1.039 55.873 54.840 -0.010 0.000 0.749 197 L CB -0.308 41.705 42.059 -0.078 0.000 0.901 197 L HN 0.298 nan 8.230 nan 0.000 0.433 198 M N 0.133 119.597 119.600 -0.226 0.000 2.117 198 M HA -0.157 4.324 4.480 0.002 0.000 0.262 198 M C 2.254 178.462 176.300 -0.154 0.000 1.065 198 M CA 2.119 57.284 55.300 -0.226 0.000 1.114 198 M CB -0.494 31.949 32.600 -0.261 0.000 1.361 198 M HN 0.170 nan 8.290 nan 0.000 0.408 199 A N -0.553 122.194 122.820 -0.121 0.000 1.972 199 A HA 0.087 4.409 4.320 0.002 0.000 0.219 199 A C 2.281 179.760 177.584 -0.175 0.000 1.169 199 A CA 1.914 53.876 52.037 -0.125 0.000 0.635 199 A CB -1.230 17.725 19.000 -0.075 0.000 0.810 199 A HN 0.650 nan 8.150 nan 0.000 0.446 200 A N -1.857 120.845 122.820 -0.197 0.000 2.081 200 A HA 0.138 4.459 4.320 0.002 0.000 0.214 200 A C 1.442 178.660 177.584 -0.611 0.000 1.158 200 A CA 1.311 53.122 52.037 -0.376 0.000 0.724 200 A CB -0.322 18.427 19.000 -0.419 0.000 0.826 200 A HN 0.647 nan 8.150 nan 0.000 0.463 201 H N -1.477 117.506 119.070 -0.144 0.000 2.916 201 H HA 0.134 4.691 4.556 0.002 0.000 0.262 201 H C 1.671 176.875 175.328 -0.206 0.000 1.178 201 H CA 0.171 56.133 56.048 -0.145 0.000 1.090 201 H CB 0.278 29.963 29.762 -0.128 0.000 1.657 201 H HN 0.592 nan 8.280 nan 0.000 0.601 202 R N 0.172 120.539 120.500 -0.222 0.000 2.153 202 R HA -0.238 4.104 4.340 0.002 0.000 0.252 202 R C 0.556 176.682 176.300 -0.291 0.000 1.158 202 R CA 2.261 58.180 56.100 -0.302 0.000 0.975 202 R CB -0.830 29.213 30.300 -0.428 0.000 0.871 202 R HN 0.499 nan 8.270 nan 0.000 0.450 203 H N 0.388 119.389 119.070 -0.116 0.000 2.529 203 H HA 0.010 4.567 4.556 0.002 0.000 0.277 203 H C 1.031 176.250 175.328 -0.182 0.000 0.999 203 H CA 1.155 57.117 56.048 -0.144 0.000 1.256 203 H CB 0.237 29.935 29.762 -0.106 0.000 1.402 203 H HN 0.680 nan 8.280 nan 0.000 0.566 204 E N 0.456 120.618 120.200 -0.064 0.000 2.526 204 E HA 0.154 4.506 4.350 0.002 0.000 0.208 204 E C -0.200 176.269 176.600 -0.219 0.000 0.997 204 E CA -0.117 56.211 56.400 -0.119 0.000 0.961 204 E CB 0.556 30.234 29.700 -0.036 0.000 1.030 204 E HN 0.292 nan 8.360 nan 0.000 0.483 205 I N 2.000 122.417 120.570 -0.254 0.000 2.379 205 I HA 0.155 4.326 4.170 0.002 0.000 0.290 205 I C 1.113 176.976 176.117 -0.423 0.000 1.063 205 I CA -0.338 60.781 61.300 -0.302 0.000 1.351 205 I CB 1.480 39.346 38.000 -0.224 0.000 1.410 205 I HN 0.179 nan 8.210 nan 0.000 0.505 206 A N 5.720 128.247 122.820 -0.489 0.000 1.874 206 A HA 0.477 4.799 4.320 0.002 0.000 0.214 206 A C 1.011 178.524 177.584 -0.119 0.000 1.189 206 A CA 1.240 53.035 52.037 -0.404 0.000 0.615 206 A CB 0.053 18.756 19.000 -0.495 0.000 0.830 206 A HN 0.766 nan 8.150 nan 0.000 0.443 207 A N -2.141 120.511 122.820 -0.280 0.000 2.612 207 A HA 0.570 4.892 4.320 0.002 0.000 0.293 207 A C -1.234 176.356 177.584 0.009 0.000 1.075 207 A CA -0.371 51.653 52.037 -0.023 0.000 0.680 207 A CB 0.741 19.806 19.000 0.109 0.000 1.279 207 A HN 0.440 nan 8.150 nan 0.000 0.411 208 V N 1.628 121.565 119.914 0.038 0.000 2.427 208 V HA 0.544 4.665 4.120 0.002 0.000 0.286 208 V C -0.252 175.837 176.094 -0.009 0.000 1.034 208 V CA -0.234 62.080 62.300 0.022 0.000 0.893 208 V CB 1.289 33.148 31.823 0.061 0.000 0.982 208 V HN 0.724 nan 8.190 nan 0.000 0.452 209 I N 7.094 127.622 120.570 -0.070 0.000 2.465 209 I HA 0.720 4.891 4.170 0.002 0.000 0.291 209 I C -0.773 175.243 176.117 -0.169 0.000 1.014 209 I CA -0.509 60.699 61.300 -0.154 0.000 1.093 209 I CB 1.175 39.007 38.000 -0.280 0.000 1.267 209 I HN 0.749 nan 8.210 nan 0.000 0.431 210 I N 2.616 123.147 120.570 -0.065 0.000 3.093 210 I HA 0.525 4.696 4.170 0.002 0.000 0.308 210 I C -1.515 174.762 176.117 0.266 0.000 1.303 210 I CA -0.915 60.446 61.300 0.101 0.000 0.975 210 I CB 2.329 40.286 38.000 -0.072 0.000 1.286 210 I HN 0.477 nan 8.210 nan 0.000 0.459 211 E N 4.084 124.491 120.200 0.345 0.000 2.167 211 E HA 0.362 4.713 4.350 0.002 0.000 0.284 211 E C -2.454 174.332 176.600 0.309 0.000 1.016 211 E CA -1.781 54.786 56.400 0.278 0.000 0.817 211 E CB 0.949 30.780 29.700 0.219 0.000 1.080 211 E HN 0.374 nan 8.360 nan 0.000 0.397 212 P HA 0.006 nan 4.420 nan 0.000 0.276 212 P C 0.676 177.953 177.300 -0.037 0.000 1.243 212 P CA -0.031 63.177 63.100 0.180 0.000 0.768 212 P CB 0.816 32.594 31.700 0.130 0.000 0.856 213 I N 0.315 120.605 120.570 -0.466 0.000 4.381 213 I HA -0.276 3.895 4.170 0.002 0.000 0.070 213 I C 0.412 176.099 176.117 -0.716 0.000 0.586 213 I CA 1.487 62.248 61.300 -0.898 0.000 1.055 213 I CB -2.092 35.662 38.000 -0.409 0.000 0.943 213 I HN 0.178 nan 8.210 nan 0.000 0.171 214 V N 3.490 123.252 119.914 -0.253 0.000 2.384 214 V HA 0.361 4.483 4.120 0.002 0.000 0.287 214 V C 0.351 176.462 176.094 0.028 0.000 1.020 214 V CA -0.469 61.765 62.300 -0.111 0.000 0.850 214 V CB 1.541 33.295 31.823 -0.116 0.000 0.987 214 V HN 0.245 nan 8.190 nan 0.000 0.436 215 Q N 3.020 122.870 119.800 0.084 0.000 2.377 215 Q HA 0.387 4.729 4.340 0.002 0.000 0.249 215 Q C 1.061 177.073 176.000 0.020 0.000 1.005 215 Q CA 0.032 55.895 55.803 0.100 0.000 0.912 215 Q CB 1.822 30.631 28.738 0.119 0.000 1.223 215 Q HN 0.945 nan 8.270 nan 0.000 0.459 216 G N 1.745 110.559 108.800 0.024 0.000 2.688 216 G HA2 -0.146 3.815 3.960 0.002 0.000 0.211 216 G HA3 -0.146 3.815 3.960 0.002 0.000 0.211 216 G C 1.098 176.013 174.900 0.024 0.000 1.399 216 G CA 0.669 45.738 45.100 -0.050 0.000 0.901 216 G HN 0.658 nan 8.290 nan 0.000 0.555 217 A N 0.156 123.053 122.820 0.128 0.000 2.125 217 A HA 0.198 4.520 4.320 0.002 0.000 0.219 217 A C 2.373 179.966 177.584 0.014 0.000 1.156 217 A CA 1.909 53.918 52.037 -0.047 0.000 0.671 217 A CB -0.649 18.048 19.000 -0.504 0.000 0.794 217 A HN 0.723 nan 8.150 nan 0.000 0.459 218 G N -2.088 106.747 108.800 0.058 0.000 2.985 218 G HA2 0.381 4.343 3.960 0.002 0.000 0.209 218 G HA3 0.381 4.343 3.960 0.002 0.000 0.209 218 G C 0.806 175.742 174.900 0.060 0.000 1.165 218 G CA 0.779 45.918 45.100 0.065 0.000 0.776 218 G HN 1.432 nan 8.290 nan 0.000 0.541 219 G N -0.910 107.924 108.800 0.056 0.000 3.784 219 G HA2 -0.047 3.914 3.960 0.002 0.000 0.220 219 G HA3 -0.047 3.914 3.960 0.002 0.000 0.220 219 G C 0.597 175.458 174.900 -0.065 0.000 0.895 219 G CA 0.012 45.103 45.100 -0.015 0.000 0.939 219 G HN 0.205 nan 8.290 nan 0.000 0.708 220 M N 0.116 119.665 119.600 -0.084 0.000 2.393 220 M HA -0.149 4.333 4.480 0.002 0.000 0.201 220 M C 0.546 176.793 176.300 -0.088 0.000 0.403 220 M CA 0.796 56.008 55.300 -0.147 0.000 0.471 220 M CB -1.953 30.516 32.600 -0.218 0.000 1.669 220 M HN 0.590 nan 8.290 nan 0.000 0.864 221 R N -0.168 120.309 120.500 -0.039 0.000 2.490 221 R HA 0.654 4.995 4.340 0.002 0.000 0.278 221 R C 0.316 176.620 176.300 0.007 0.000 1.069 221 R CA -0.126 55.974 56.100 -0.001 0.000 1.080 221 R CB 0.814 31.132 30.300 0.030 0.000 1.030 221 R HN 0.354 nan 8.270 nan 0.000 0.491 222 M N 3.978 123.581 119.600 0.004 0.000 2.053 222 M HA 0.273 4.754 4.480 0.002 0.000 0.297 222 M C -1.268 175.035 176.300 0.006 0.000 0.921 222 M CA -0.794 54.468 55.300 -0.063 0.000 0.918 222 M CB 1.191 33.736 32.600 -0.092 0.000 1.499 222 M HN 0.542 nan 8.290 nan 0.000 0.422 223 Y N -0.966 119.331 120.300 -0.006 0.000 2.568 223 Y HA 0.597 5.148 4.550 0.002 0.000 0.327 223 Y C -0.038 175.950 175.900 0.147 0.000 1.163 223 Y CA -1.229 56.917 58.100 0.077 0.000 1.219 223 Y CB 0.551 39.026 38.460 0.025 0.000 1.308 223 Y HN 0.470 nan 8.280 nan 0.000 0.503 224 H N 2.634 121.978 119.070 0.457 0.000 2.803 224 H HA 0.151 4.709 4.556 0.002 0.000 0.330 224 H C -1.888 173.652 175.328 0.353 0.000 1.057 224 H CA -1.959 54.306 56.048 0.361 0.000 1.458 224 H CB 1.771 31.834 29.762 0.502 0.000 1.470 224 H HN 0.507 nan 8.280 nan 0.000 0.560 225 P HA -0.145 nan 4.420 nan 0.000 0.219 225 P C 1.273 178.715 177.300 0.235 0.000 1.146 225 P CA 1.007 64.197 63.100 0.150 0.000 0.808 225 P CB 0.397 32.091 31.700 -0.009 0.000 0.779 226 E N -1.060 119.326 120.200 0.309 0.000 2.171 226 E HA -0.208 4.143 4.350 0.002 0.000 0.197 226 E C 1.723 178.119 176.600 -0.340 0.000 0.997 226 E CA 1.361 57.569 56.400 -0.319 0.000 0.810 226 E CB -1.014 27.960 29.700 -1.210 0.000 0.738 226 E HN 0.269 nan 8.360 nan 0.000 0.467 227 W N 0.322 121.606 121.300 -0.027 0.000 2.318 227 W HA -0.190 4.472 4.660 0.003 0.000 0.313 227 W C 2.079 178.658 176.519 0.101 0.000 1.221 227 W CA 1.384 58.821 57.345 0.152 0.000 1.266 227 W CB -0.293 29.378 29.460 0.352 0.000 1.150 227 W HN 0.122 nan 8.180 nan 0.000 0.496 228 L N -0.157 121.321 121.223 0.426 0.000 2.083 228 L HA -0.221 4.120 4.340 0.002 0.000 0.209 228 L C 2.388 179.337 176.870 0.132 0.000 1.083 228 L CA 1.308 56.310 54.840 0.269 0.000 0.752 228 L CB -0.902 41.296 42.059 0.233 0.000 0.899 228 L HN -0.023 nan 8.230 nan 0.000 0.433 229 K N -0.217 120.220 120.400 0.062 0.000 2.026 229 K HA -0.159 4.163 4.320 0.002 0.000 0.208 229 K C 2.423 179.007 176.600 -0.025 0.000 1.048 229 K CA 1.136 57.418 56.287 -0.009 0.000 0.929 229 K CB 0.087 32.541 32.500 -0.077 0.000 0.713 229 K HN 0.111 nan 8.250 nan 0.000 0.439 230 R N 0.572 121.031 120.500 -0.069 0.000 2.073 230 R HA -0.096 4.246 4.340 0.002 0.000 0.234 230 R C 2.319 178.632 176.300 0.022 0.000 1.134 230 R CA 1.283 57.344 56.100 -0.065 0.000 0.952 230 R CB -0.730 29.470 30.300 -0.166 0.000 0.850 230 R HN 0.332 nan 8.270 nan 0.000 0.433 231 I N 0.490 121.098 120.570 0.063 0.000 2.226 231 I HA -0.281 3.890 4.170 0.002 0.000 0.245 231 I C 2.692 178.862 176.117 0.087 0.000 1.100 231 I CA 1.201 62.541 61.300 0.066 0.000 1.374 231 I CB -0.244 37.784 38.000 0.047 0.000 1.057 231 I HN 0.058 nan 8.210 nan 0.000 0.413 232 R N 1.599 122.140 120.500 0.068 0.000 2.091 232 R HA -0.200 4.141 4.340 0.002 0.000 0.238 232 R C 2.059 178.391 176.300 0.053 0.000 1.136 232 R CA 1.746 57.879 56.100 0.054 0.000 0.959 232 R CB -0.213 30.112 30.300 0.041 0.000 0.856 232 R HN 0.021 nan 8.270 nan 0.000 0.437 233 K N 0.132 120.559 120.400 0.046 0.000 2.057 233 K HA 0.057 4.378 4.320 0.002 0.000 0.206 233 K C 1.955 178.593 176.600 0.065 0.000 1.050 233 K CA 1.470 57.782 56.287 0.042 0.000 0.935 233 K CB -0.310 32.203 32.500 0.022 0.000 0.715 233 K HN 0.228 nan 8.250 nan 0.000 0.439 234 I N -0.077 120.550 120.570 0.095 0.000 2.179 234 I HA -0.374 3.798 4.170 0.002 0.000 0.242 234 I C 2.026 178.212 176.117 0.115 0.000 1.088 234 I CA 1.023 62.401 61.300 0.129 0.000 1.357 234 I CB -0.218 37.923 38.000 0.235 0.000 1.051 234 I HN 0.131 nan 8.210 nan 0.000 0.409 235 C N 0.443 119.815 119.300 0.121 0.000 2.429 235 C HA -0.175 4.286 4.460 0.002 0.000 0.277 235 C C 2.466 177.508 174.990 0.086 0.000 1.262 235 C CA 0.771 59.851 59.018 0.103 0.000 1.733 235 C CB -1.028 26.768 27.740 0.094 0.000 2.010 235 C HN 0.523 nan 8.230 nan 0.000 0.483 236 D N 0.340 120.783 120.400 0.071 0.000 2.092 236 D HA -0.124 4.517 4.640 0.002 0.000 0.193 236 D C 2.338 178.677 176.300 0.064 0.000 0.994 236 D CA 1.302 55.339 54.000 0.061 0.000 0.828 236 D CB -0.444 40.383 40.800 0.045 0.000 0.963 236 D HN 0.276 nan 8.370 nan 0.000 0.450 237 R N 0.632 121.168 120.500 0.059 0.000 2.105 237 R HA -0.062 4.280 4.340 0.002 0.000 0.239 237 R C 1.870 178.202 176.300 0.054 0.000 1.135 237 R CA 1.023 57.154 56.100 0.052 0.000 0.967 237 R CB -0.035 30.292 30.300 0.045 0.000 0.861 237 R HN 0.216 nan 8.270 nan 0.000 0.442 238 E N -1.628 118.605 120.200 0.056 0.000 2.447 238 E HA 0.121 4.473 4.350 0.002 0.000 0.195 238 E C 0.962 177.607 176.600 0.075 0.000 1.028 238 E CA 0.779 57.204 56.400 0.041 0.000 0.876 238 E CB 0.611 30.315 29.700 0.007 0.000 0.885 238 E HN 0.491 nan 8.360 nan 0.000 0.500 239 G N 1.889 110.762 108.800 0.122 0.000 2.157 239 G HA2 -0.287 3.675 3.960 0.002 0.000 0.248 239 G HA3 -0.287 3.675 3.960 0.002 0.000 0.248 239 G C 0.358 175.455 174.900 0.327 0.000 0.979 239 G CA 0.197 45.430 45.100 0.222 0.000 0.650 239 G HN 0.243 nan 8.290 nan 0.000 0.529 240 I N 1.317 122.005 120.570 0.197 0.000 2.519 240 I HA 0.329 4.500 4.170 0.002 0.000 0.287 240 I C 1.264 177.497 176.117 0.194 0.000 1.047 240 I CA -0.741 60.684 61.300 0.209 0.000 1.381 240 I CB 0.893 38.928 38.000 0.058 0.000 1.417 240 I HN -0.005 nan 8.210 nan 0.000 0.540 241 L N 6.001 127.358 121.223 0.224 0.000 2.426 241 L HA 0.194 4.535 4.340 0.002 0.000 0.271 241 L C -0.335 176.556 176.870 0.036 0.000 1.169 241 L CA -0.337 54.535 54.840 0.054 0.000 0.836 241 L CB 0.637 42.675 42.059 -0.035 0.000 1.112 241 L HN 0.407 nan 8.230 nan 0.000 0.465 242 L N 4.695 125.915 121.223 -0.004 0.000 2.298 242 L HA 0.515 4.857 4.340 0.002 0.000 0.284 242 L C -0.540 176.313 176.870 -0.029 0.000 1.013 242 L CA 0.099 54.939 54.840 -0.001 0.000 0.824 242 L CB 1.090 43.154 42.059 0.009 0.000 1.221 242 L HN 0.338 nan 8.230 nan 0.000 0.418 243 I N 5.338 125.891 120.570 -0.028 0.000 2.321 243 I HA 0.563 4.734 4.170 0.002 0.000 0.291 243 I C 0.126 176.216 176.117 -0.046 0.000 0.998 243 I CA -0.449 60.819 61.300 -0.052 0.000 1.227 243 I CB 1.639 39.599 38.000 -0.066 0.000 1.368 243 I HN 0.797 nan 8.210 nan 0.000 0.466 244 A N 4.916 127.715 122.820 -0.035 0.000 2.258 244 A HA 0.339 4.660 4.320 0.002 0.000 0.316 244 A C -0.577 177.016 177.584 0.014 0.000 1.279 244 A CA -0.505 51.534 52.037 0.004 0.000 0.876 244 A CB 0.457 19.460 19.000 0.005 0.000 1.170 244 A HN 0.657 nan 8.150 nan 0.000 0.520 245 D N 2.583 123.026 120.400 0.072 0.000 2.411 245 D HA 0.153 4.795 4.640 0.002 0.000 0.225 245 D C 0.186 176.563 176.300 0.128 0.000 1.156 245 D CA 0.159 54.227 54.000 0.113 0.000 0.874 245 D CB 0.581 41.532 40.800 0.252 0.000 1.034 245 D HN 0.567 nan 8.370 nan 0.000 0.502 246 E N 3.572 123.827 120.200 0.092 0.000 2.585 246 E HA 0.111 4.462 4.350 0.002 0.000 0.206 246 E C 1.560 178.240 176.600 0.134 0.000 1.007 246 E CA -0.208 56.255 56.400 0.104 0.000 1.028 246 E CB 0.576 30.321 29.700 0.075 0.000 1.087 246 E HN 0.616 nan 8.360 nan 0.000 0.455 247 I N 0.879 121.543 120.570 0.157 0.000 2.264 247 I HA -0.281 3.890 4.170 0.002 0.000 0.248 247 I C 2.341 178.616 176.117 0.263 0.000 1.111 247 I CA 1.419 62.834 61.300 0.191 0.000 1.382 247 I CB -0.024 38.070 38.000 0.158 0.000 1.060 247 I HN 0.115 nan 8.210 nan 0.000 0.418 248 A N 0.104 123.107 122.820 0.305 0.000 1.956 248 A HA -0.077 4.244 4.320 0.002 0.000 0.212 248 A C 2.326 180.051 177.584 0.235 0.000 1.188 248 A CA 1.311 53.599 52.037 0.419 0.000 0.675 248 A CB -0.739 18.569 19.000 0.513 0.000 0.845 248 A HN 0.443 nan 8.150 nan 0.000 0.455 249 T N -2.252 112.390 114.554 0.146 0.000 3.043 249 T HA 0.265 4.617 4.350 0.002 0.000 0.263 249 T C 1.170 175.888 174.700 0.030 0.000 1.094 249 T CA 0.489 62.635 62.100 0.077 0.000 1.127 249 T CB -0.580 68.329 68.868 0.068 0.000 0.905 249 T HN 0.436 nan 8.240 nan 0.000 0.490 250 G N 0.488 109.300 108.800 0.019 0.000 2.491 250 G HA2 0.391 4.352 3.960 0.002 0.000 0.238 250 G HA3 0.391 4.352 3.960 0.002 0.000 0.238 250 G C -0.289 174.409 174.900 -0.336 0.000 1.277 250 G CA -0.721 44.225 45.100 -0.258 0.000 0.851 250 G HN 0.486 nan 8.290 nan 0.000 0.573 251 F N -0.388 119.296 119.950 -0.443 0.000 2.986 251 F HA -0.199 4.329 4.527 0.002 0.000 0.309 251 F C 1.678 177.184 175.800 -0.490 0.000 0.884 251 F CA 0.967 58.663 58.000 -0.508 0.000 1.263 251 F CB -1.417 37.420 39.000 -0.272 0.000 1.315 251 F HN 1.571 nan 8.300 nan 0.000 0.595 252 G N -0.845 107.625 108.800 -0.549 0.000 2.194 252 G HA2 -0.383 3.578 3.960 0.002 0.000 0.236 252 G HA3 -0.383 3.578 3.960 0.002 0.000 0.236 252 G C 0.839 175.682 174.900 -0.095 0.000 0.987 252 G CA 0.442 45.177 45.100 -0.607 0.000 0.635 252 G HN 0.491 nan 8.290 nan 0.000 0.520 253 K N 0.519 120.947 120.400 0.048 0.000 2.103 253 K HA -0.026 4.295 4.320 0.002 0.000 0.207 253 K C 2.592 179.235 176.600 0.071 0.000 1.048 253 K CA 2.249 58.614 56.287 0.130 0.000 0.930 253 K CB -0.205 32.372 32.500 0.129 0.000 0.716 253 K HN 0.629 nan 8.250 nan 0.000 0.444 254 T N -4.045 110.554 114.554 0.075 0.000 3.122 254 T HA 0.299 4.650 4.350 0.002 0.000 0.250 254 T C 1.136 175.966 174.700 0.217 0.000 1.067 254 T CA 0.329 62.504 62.100 0.125 0.000 0.966 254 T CB 0.727 69.691 68.868 0.161 0.000 1.002 254 T HN 0.323 nan 8.240 nan 0.000 0.542 255 G N 0.994 109.899 108.800 0.174 0.000 2.259 255 G HA2 -0.160 3.802 3.960 0.002 0.000 0.217 255 G HA3 -0.160 3.802 3.960 0.002 0.000 0.217 255 G C -0.037 174.995 174.900 0.220 0.000 1.001 255 G CA -0.257 44.956 45.100 0.189 0.000 0.627 255 G HN 0.623 nan 8.290 nan 0.000 0.501 256 K N -0.262 120.197 120.400 0.098 0.000 2.281 256 K HA 0.647 4.968 4.320 0.002 0.000 0.242 256 K C 0.936 177.512 176.600 -0.041 0.000 0.971 256 K CA -0.825 55.487 56.287 0.042 0.000 0.834 256 K CB 2.286 34.589 32.500 -0.329 0.000 1.181 256 K HN 0.041 nan 8.250 nan 0.000 0.435 257 L N 1.072 122.252 121.223 -0.073 0.000 1.990 257 L HA -0.046 4.296 4.340 0.002 0.000 0.213 257 L C -0.065 176.250 176.870 -0.925 0.000 1.072 257 L CA 1.993 56.470 54.840 -0.605 0.000 0.755 257 L CB -0.073 41.741 42.059 -0.409 0.000 0.889 257 L HN 0.430 nan 8.230 nan 0.000 0.432 258 F N -2.251 117.608 119.950 -0.151 0.000 2.540 258 F HA 0.515 5.043 4.527 0.002 0.000 0.317 258 F C 1.042 176.795 175.800 -0.080 0.000 1.104 258 F CA -0.456 57.451 58.000 -0.156 0.000 0.913 258 F CB 1.141 40.045 39.000 -0.161 0.000 1.170 258 F HN -0.126 nan 8.300 nan 0.000 0.450 259 A N 0.699 123.607 122.820 0.147 0.000 2.024 259 A HA -0.156 4.165 4.320 0.002 0.000 0.220 259 A C 1.998 179.689 177.584 0.179 0.000 1.164 259 A CA 1.742 53.897 52.037 0.196 0.000 0.643 259 A CB -1.193 17.899 19.000 0.152 0.000 0.806 259 A HN 0.911 nan 8.150 nan 0.000 0.451 260 C N -0.443 118.938 119.300 0.135 0.000 2.410 260 C HA -0.130 4.331 4.460 0.002 0.000 0.281 260 C C 2.497 177.536 174.990 0.082 0.000 1.318 260 C CA 1.195 60.273 59.018 0.100 0.000 1.776 260 C CB -1.363 26.412 27.740 0.058 0.000 1.942 260 C HN 0.675 nan 8.230 nan 0.000 0.508 261 E N -0.387 119.846 120.200 0.056 0.000 2.160 261 E HA -0.235 4.116 4.350 0.002 0.000 0.195 261 E C 1.571 178.152 176.600 -0.032 0.000 0.991 261 E CA 1.304 57.703 56.400 -0.003 0.000 0.810 261 E CB -0.246 29.430 29.700 -0.040 0.000 0.742 261 E HN 0.775 nan 8.360 nan 0.000 0.466 262 H N -0.477 118.607 119.070 0.022 0.000 2.457 262 H HA -0.074 4.483 4.556 0.002 0.000 0.297 262 H C 1.651 176.975 175.328 -0.006 0.000 1.092 262 H CA 1.263 57.307 56.048 -0.006 0.000 1.309 262 H CB 0.145 29.885 29.762 -0.037 0.000 1.382 262 H HN 0.158 nan 8.280 nan 0.000 0.535 263 A N -0.076 122.818 122.820 0.122 0.000 2.390 263 A HA 0.118 4.440 4.320 0.002 0.000 0.232 263 A C 0.443 178.055 177.584 0.048 0.000 1.233 263 A CA 0.116 52.200 52.037 0.079 0.000 0.907 263 A CB 0.297 19.353 19.000 0.095 0.000 0.967 263 A HN 0.443 nan 8.150 nan 0.000 0.512 264 E N -1.042 119.182 120.200 0.041 0.000 2.476 264 E HA -0.226 4.126 4.350 0.002 0.000 0.251 264 E C -0.268 176.346 176.600 0.023 0.000 1.130 264 E CA 0.736 57.151 56.400 0.025 0.000 0.736 264 E CB -1.877 27.833 29.700 0.016 0.000 1.298 264 E HN 0.878 nan 8.360 nan 0.000 0.400 265 I N -3.632 116.956 120.570 0.030 0.000 3.067 265 I HA 0.839 5.010 4.170 0.002 0.000 0.312 265 I C -0.428 175.696 176.117 0.011 0.000 1.073 265 I CA -0.982 60.332 61.300 0.023 0.000 1.016 265 I CB 2.167 40.187 38.000 0.034 0.000 1.227 265 I HN -0.064 nan 8.210 nan 0.000 0.456 266 A N 3.114 125.933 122.820 -0.002 0.000 2.356 266 A HA 0.913 5.234 4.320 0.002 0.000 0.310 266 A C -2.772 174.796 177.584 -0.028 0.000 1.075 266 A CA -1.501 50.521 52.037 -0.025 0.000 0.746 266 A CB 0.721 19.702 19.000 -0.033 0.000 1.221 266 A HN 0.648 nan 8.150 nan 0.000 0.443 267 P HA 0.271 nan 4.420 nan 0.000 0.276 267 P C -0.318 176.940 177.300 -0.071 0.000 1.252 267 P CA -0.233 62.840 63.100 -0.046 0.000 0.802 267 P CB 1.068 32.737 31.700 -0.052 0.000 1.035 268 D N -0.088 120.264 120.400 -0.081 0.000 2.149 268 D HA 0.043 4.684 4.640 0.002 0.000 0.201 268 D C 0.646 176.864 176.300 -0.138 0.000 0.972 268 D CA 1.410 55.337 54.000 -0.121 0.000 0.835 268 D CB 0.309 41.012 40.800 -0.162 0.000 0.966 268 D HN 0.338 nan 8.370 nan 0.000 0.476 269 I N 1.003 121.500 120.570 -0.122 0.000 2.498 269 I HA 0.247 4.418 4.170 0.002 0.000 0.290 269 I C -1.091 174.963 176.117 -0.105 0.000 1.032 269 I CA -0.916 60.309 61.300 -0.125 0.000 1.073 269 I CB 2.778 40.698 38.000 -0.133 0.000 1.251 269 I HN -0.214 nan 8.210 nan 0.000 0.426 270 L N 7.094 128.251 121.223 -0.110 0.000 2.349 270 L HA 0.601 4.943 4.340 0.002 0.000 0.278 270 L C -1.048 175.774 176.870 -0.079 0.000 0.996 270 L CA -0.041 54.731 54.840 -0.113 0.000 0.825 270 L CB 1.284 43.232 42.059 -0.184 0.000 1.243 270 L HN 0.650 nan 8.230 nan 0.000 0.412 271 C N 5.755 125.027 119.300 -0.045 0.000 2.319 271 C HA 0.732 5.193 4.460 0.002 0.000 0.335 271 C C -0.104 174.908 174.990 0.037 0.000 1.274 271 C CA -0.880 58.138 59.018 -0.001 0.000 1.806 271 C CB 0.200 27.944 27.740 0.007 0.000 2.329 271 C HN 0.717 nan 8.230 nan 0.000 0.524 272 L N 2.882 124.154 121.223 0.082 0.000 2.388 272 L HA 0.941 5.283 4.340 0.002 0.000 0.264 272 L C 0.374 177.364 176.870 0.200 0.000 0.998 272 L CA -0.057 54.882 54.840 0.165 0.000 0.817 272 L CB 2.076 44.274 42.059 0.232 0.000 1.338 272 L HN 0.887 nan 8.230 nan 0.000 0.414 276 L N 1.530 122.666 121.223 -0.144 0.000 2.021 276 L HA -0.118 4.224 4.340 0.002 0.000 0.215 276 L C 2.182 178.863 176.870 -0.315 0.000 1.074 276 L CA 3.448 58.050 54.840 -0.396 0.000 0.760 276 L CB -0.614 41.435 42.059 -0.017 0.000 0.889 276 L HN 0.626 nan 8.230 nan 0.000 0.433 277 T N -3.580 110.879 114.554 -0.157 0.000 3.144 277 T HA 0.379 4.730 4.350 0.002 0.000 0.249 277 T C 1.288 175.922 174.700 -0.109 0.000 1.089 277 T CA 0.201 62.230 62.100 -0.118 0.000 0.989 277 T CB -0.487 68.341 68.868 -0.067 0.000 0.992 277 T HN 0.754 nan 8.240 nan 0.000 0.540 278 G N 1.084 109.799 108.800 -0.142 0.000 2.179 278 G HA2 0.061 4.022 3.960 0.002 0.000 0.257 278 G HA3 0.061 4.022 3.960 0.002 0.000 0.257 278 G C 0.967 175.786 174.900 -0.135 0.000 1.010 278 G CA 0.133 45.164 45.100 -0.114 0.000 0.736 278 G HN 1.781 nan 8.290 nan 0.000 0.513 279 G N -1.422 107.312 108.800 -0.110 0.000 2.273 279 G HA2 -0.033 3.929 3.960 0.002 0.000 0.280 279 G HA3 -0.033 3.929 3.960 0.002 0.000 0.280 279 G C 1.191 176.054 174.900 -0.062 0.000 1.047 279 G CA 1.763 46.814 45.100 -0.082 0.000 0.869 279 G HN 2.141 nan 8.290 nan 0.000 0.502 280 T N -3.208 111.317 114.554 -0.048 0.000 3.040 280 T HA 0.532 4.883 4.350 0.002 0.000 0.252 280 T C 1.031 175.721 174.700 -0.017 0.000 1.064 280 T CA 1.379 63.464 62.100 -0.025 0.000 1.110 280 T CB 0.050 68.900 68.868 -0.029 0.000 0.921 280 T HN 1.556 nan 8.240 nan 0.000 0.480 281 M N -0.861 118.725 119.600 -0.023 0.000 2.956 281 M HA 0.465 4.946 4.480 0.002 0.000 0.272 281 M C -1.153 175.133 176.300 -0.023 0.000 1.132 281 M CA -0.940 54.344 55.300 -0.027 0.000 0.805 281 M CB 1.481 34.057 32.600 -0.040 0.000 1.639 281 M HN -0.192 nan 8.290 nan 0.000 0.520 282 T N 1.455 115.993 114.554 -0.027 0.000 2.919 282 T HA 0.650 5.002 4.350 0.002 0.000 0.302 282 T C -1.112 173.582 174.700 -0.011 0.000 1.031 282 T CA -0.010 62.082 62.100 -0.012 0.000 1.127 282 T CB 0.258 69.117 68.868 -0.015 0.000 0.952 282 T HN 0.612 nan 8.240 nan 0.000 0.540 283 L N 3.789 125.019 121.223 0.012 0.000 2.724 283 L HA 0.668 5.010 4.340 0.002 0.000 0.258 283 L C -1.166 175.736 176.870 0.053 0.000 0.967 283 L CA -0.207 54.646 54.840 0.023 0.000 0.891 283 L CB 2.014 44.076 42.059 0.005 0.000 1.456 283 L HN 0.800 nan 8.230 nan 0.000 0.416 284 S N 1.973 117.715 115.700 0.071 0.000 2.607 284 S HA 1.044 5.516 4.470 0.002 0.000 0.273 284 S C -1.192 173.475 174.600 0.112 0.000 1.148 284 S CA -0.161 58.099 58.200 0.101 0.000 0.833 284 S CB 1.834 65.095 63.200 0.101 0.000 1.130 284 S HN 1.585 nan 8.310 nan 0.000 0.470 285 A N 0.759 123.656 122.820 0.128 0.000 2.486 285 A HA 0.819 5.141 4.320 0.002 0.000 0.300 285 A C -0.690 176.961 177.584 0.111 0.000 1.048 285 A CA -0.739 51.375 52.037 0.128 0.000 0.696 285 A CB 1.745 20.819 19.000 0.122 0.000 1.278 285 A HN 0.821 nan 8.150 nan 0.000 0.405 286 T N 2.421 117.052 114.554 0.127 0.000 2.809 286 T HA 0.559 4.911 4.350 0.002 0.000 0.284 286 T C -0.766 173.954 174.700 0.034 0.000 0.992 286 T CA -0.105 62.027 62.100 0.054 0.000 0.957 286 T CB 0.482 69.359 68.868 0.016 0.000 0.942 286 T HN 0.410 nan 8.240 nan 0.000 0.439 287 L N 2.619 123.826 121.223 -0.026 0.000 2.322 287 L HA 0.792 5.133 4.340 0.002 0.000 0.279 287 L C 0.687 177.504 176.870 -0.087 0.000 1.036 287 L CA -0.095 54.717 54.840 -0.046 0.000 0.807 287 L CB 1.998 44.014 42.059 -0.071 0.000 1.226 287 L HN 0.626 nan 8.230 nan 0.000 0.433 288 T N -0.540 113.961 114.554 -0.089 0.000 2.626 288 T HA 0.658 5.009 4.350 0.002 0.000 0.279 288 T C -0.602 174.038 174.700 -0.100 0.000 0.983 288 T CA -0.058 61.969 62.100 -0.121 0.000 1.059 288 T CB 1.414 70.180 68.868 -0.170 0.000 1.396 288 T HN 0.729 nan 8.240 nan 0.000 0.519 289 T N -0.603 113.881 114.554 -0.115 0.000 2.944 289 T HA 0.479 4.830 4.350 0.002 0.000 0.284 289 T C 1.119 175.776 174.700 -0.070 0.000 1.010 289 T CA -0.664 61.384 62.100 -0.087 0.000 1.025 289 T CB 1.409 70.221 68.868 -0.094 0.000 1.079 289 T HN 0.611 nan 8.240 nan 0.000 0.516 290 R N 0.373 120.846 120.500 -0.045 0.000 2.091 290 R HA -0.138 4.203 4.340 0.002 0.000 0.238 290 R C 2.322 178.609 176.300 -0.022 0.000 1.136 290 R CA 2.020 58.103 56.100 -0.027 0.000 0.959 290 R CB -0.521 29.769 30.300 -0.017 0.000 0.856 290 R HN 0.891 nan 8.270 nan 0.000 0.437 291 E N -0.187 119.999 120.200 -0.024 0.000 2.038 291 E HA -0.166 4.185 4.350 0.002 0.000 0.195 291 E C 1.729 178.353 176.600 0.040 0.000 1.000 291 E CA 2.140 58.544 56.400 0.007 0.000 0.803 291 E CB -0.441 29.262 29.700 0.004 0.000 0.750 291 E HN 0.174 nan 8.360 nan 0.000 0.448 292 V N 1.081 120.963 119.914 -0.054 0.000 2.261 292 V HA -0.258 3.864 4.120 0.002 0.000 0.246 292 V C 2.505 178.591 176.094 -0.013 0.000 1.047 292 V CA 2.016 64.267 62.300 -0.082 0.000 1.015 292 V CB -1.152 30.483 31.823 -0.314 0.000 0.642 292 V HN 0.523 nan 8.190 nan 0.000 0.446 293 A N -0.479 122.309 122.820 -0.052 0.000 1.883 293 A HA -0.258 4.063 4.320 0.002 0.000 0.217 293 A C 2.185 179.774 177.584 0.009 0.000 1.186 293 A CA 2.039 54.055 52.037 -0.035 0.000 0.624 293 A CB -0.486 18.497 19.000 -0.028 0.000 0.822 293 A HN 0.644 nan 8.150 nan 0.000 0.444 294 E N -0.952 119.254 120.200 0.010 0.000 2.047 294 E HA -0.119 4.233 4.350 0.002 0.000 0.191 294 E C 2.141 178.746 176.600 0.009 0.000 0.987 294 E CA 1.524 57.931 56.400 0.012 0.000 0.799 294 E CB -0.398 29.305 29.700 0.005 0.000 0.752 294 E HN 0.595 nan 8.360 nan 0.000 0.449 295 T N 1.794 116.356 114.554 0.013 0.000 2.684 295 T HA -0.171 4.180 4.350 0.002 0.000 0.267 295 T C 2.013 176.693 174.700 -0.033 0.000 1.036 295 T CA 1.059 63.134 62.100 -0.042 0.000 1.148 295 T CB -0.239 68.566 68.868 -0.104 0.000 0.863 295 T HN 0.106 nan 8.240 nan 0.000 0.436 296 I N 0.883 121.469 120.570 0.027 0.000 2.179 296 I HA -0.172 3.999 4.170 0.002 0.000 0.242 296 I C 2.677 178.829 176.117 0.058 0.000 1.088 296 I CA 1.031 62.362 61.300 0.053 0.000 1.357 296 I CB -0.336 37.722 38.000 0.097 0.000 1.051 296 I HN 0.160 nan 8.210 nan 0.000 0.409 297 S N 0.720 116.456 115.700 0.059 0.000 2.442 297 S HA -0.118 4.353 4.470 0.002 0.000 0.236 297 S C 1.549 176.165 174.600 0.028 0.000 1.007 297 S CA 1.037 59.271 58.200 0.056 0.000 0.965 297 S CB -0.303 62.929 63.200 0.054 0.000 0.773 297 S HN 0.434 nan 8.310 nan 0.000 0.504 298 N N 1.014 119.719 118.700 0.008 0.000 2.422 298 N HA 0.107 4.848 4.740 0.002 0.000 0.181 298 N C 0.899 176.402 175.510 -0.012 0.000 1.080 298 N CA 0.189 53.235 53.050 -0.007 0.000 0.893 298 N CB -0.234 38.241 38.487 -0.020 0.000 0.973 298 N HN 0.353 nan 8.380 nan 0.000 0.456 299 G N 0.384 109.178 108.800 -0.010 0.000 2.653 299 G HA2 0.038 4.000 3.960 0.002 0.000 0.265 299 G HA3 0.038 4.000 3.960 0.002 0.000 0.265 299 G C 0.789 175.691 174.900 0.003 0.000 1.237 299 G CA -0.354 44.740 45.100 -0.010 0.000 0.946 299 G HN 0.078 nan 8.290 nan 0.000 0.522 300 E N -0.305 119.896 120.200 0.003 0.000 2.136 300 E HA -0.298 4.054 4.350 0.002 0.000 0.202 300 E C 2.672 179.278 176.600 0.009 0.000 1.019 300 E CA 1.537 57.941 56.400 0.005 0.000 0.819 300 E CB -0.145 29.559 29.700 0.006 0.000 0.739 300 E HN 0.458 nan 8.360 nan 0.000 0.458 301 A N -0.206 122.624 122.820 0.017 0.000 2.067 301 A HA 0.136 4.458 4.320 0.002 0.000 0.217 301 A C 2.052 179.649 177.584 0.022 0.000 1.156 301 A CA 1.239 53.287 52.037 0.017 0.000 0.683 301 A CB -0.349 18.665 19.000 0.023 0.000 0.808 301 A HN 0.402 nan 8.150 nan 0.000 0.455 302 G N -2.123 106.693 108.800 0.027 0.000 2.179 302 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 302 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 302 G C 0.560 175.488 174.900 0.047 0.000 0.977 302 G CA 0.769 45.886 45.100 0.028 0.000 0.641 302 G HN 2.078 nan 8.290 nan 0.000 0.533 303 C N -3.038 116.304 119.300 0.069 0.000 3.249 303 C HA 0.728 5.189 4.460 0.002 0.000 0.350 303 C C -0.291 174.806 174.990 0.179 0.000 1.431 303 C CA -1.426 57.659 59.018 0.113 0.000 1.209 303 C CB 0.761 28.555 27.740 0.090 0.000 1.546 303 C HN 1.264 nan 8.230 nan 0.000 0.450 304 F N 2.884 122.874 119.950 0.066 0.000 2.444 304 F HA 0.574 5.103 4.527 0.003 0.000 0.360 304 F C 0.686 176.536 175.800 0.082 0.000 1.106 304 F CA -1.261 56.774 58.000 0.059 0.000 1.170 304 F CB 0.816 39.850 39.000 0.057 0.000 1.113 304 F HN 0.564 nan 8.300 nan 0.000 0.521 305 M N 7.404 126.747 119.600 -0.429 0.000 3.596 305 M HA 0.093 4.575 4.480 0.002 0.000 0.212 305 M C -0.951 175.032 176.300 -0.529 0.000 1.519 305 M CA 0.656 55.735 55.300 -0.368 0.000 1.670 305 M CB -1.812 30.674 32.600 -0.190 0.000 1.113 305 M HN 0.724 nan 8.290 nan 0.000 0.565 306 H N -1.093 117.610 119.070 -0.611 0.000 3.068 306 H HA 0.603 5.161 4.556 0.003 0.000 0.342 306 H C -0.551 174.830 175.328 0.088 0.000 1.284 306 H CA -0.202 55.613 56.048 -0.389 0.000 1.181 306 H CB 1.886 31.181 29.762 -0.778 0.000 1.898 306 H HN 0.510 nan 8.280 nan 0.000 0.540 307 G N 3.654 112.604 108.800 0.251 0.000 3.163 307 G HA2 0.173 4.134 3.960 0.002 0.000 0.266 307 G HA3 0.173 4.134 3.960 0.002 0.000 0.266 307 G C -3.090 171.918 174.900 0.179 0.000 3.692 307 G CA -0.883 44.411 45.100 0.324 0.000 0.490 307 G HN 0.424 nan 8.290 nan 0.000 0.318 308 P HA 0.326 nan 4.420 nan 0.000 0.271 308 P C 1.375 178.749 177.300 0.123 0.000 1.218 308 P CA -0.178 63.031 63.100 0.183 0.000 0.780 308 P CB 0.978 32.838 31.700 0.267 0.000 0.901 309 T N 0.626 115.219 114.554 0.064 0.000 2.699 309 T HA -0.151 4.200 4.350 0.002 0.000 0.268 309 T C 0.809 175.405 174.700 -0.173 0.000 1.036 309 T CA 1.636 63.689 62.100 -0.079 0.000 1.147 309 T CB -0.633 68.136 68.868 -0.166 0.000 0.862 309 T HN 0.367 nan 8.240 nan 0.000 0.446 310 F N 0.463 120.447 119.950 0.056 0.000 2.668 310 F HA 0.442 4.969 4.527 0.001 0.000 0.297 310 F C 0.721 176.571 175.800 0.084 0.000 1.124 310 F CA -0.701 57.321 58.000 0.036 0.000 1.353 310 F CB -0.467 38.448 39.000 -0.142 0.000 0.992 310 F HN 0.085 nan 8.300 nan 0.000 0.524 311 M N 0.519 120.227 119.600 0.180 0.000 2.255 311 M HA 0.146 4.628 4.480 0.002 0.000 0.356 311 M C 1.357 177.536 176.300 -0.202 0.000 1.338 311 M CA 1.546 56.866 55.300 0.032 0.000 0.962 311 M CB 0.114 32.749 32.600 0.059 0.000 1.877 311 M HN 0.525 nan 8.290 nan 0.000 0.463 312 G N 3.340 111.893 108.800 -0.411 0.000 2.155 312 G HA2 -0.343 3.619 3.960 0.002 0.000 0.257 312 G HA3 -0.343 3.619 3.960 0.002 0.000 0.257 312 G C -0.003 174.790 174.900 -0.179 0.000 0.983 312 G CA 0.518 45.172 45.100 -0.744 0.000 0.676 312 G HN 0.993 nan 8.290 nan 0.000 0.528 313 N N 1.092 119.821 118.700 0.048 0.000 2.160 313 N HA 0.160 4.901 4.740 0.002 0.000 0.283 313 N C -0.251 175.294 175.510 0.058 0.000 1.363 313 N CA -0.117 53.054 53.050 0.202 0.000 0.848 313 N CB 0.656 39.260 38.487 0.195 0.000 1.127 313 N HN 0.153 nan 8.380 nan 0.000 0.493 314 P HA -0.197 nan 4.420 nan 0.000 0.216 314 P C 1.427 178.686 177.300 -0.068 0.000 1.153 314 P CA 0.702 63.673 63.100 -0.215 0.000 0.858 314 P CB 0.115 31.551 31.700 -0.440 0.000 0.789 315 L N -0.351 120.857 121.223 -0.025 0.000 2.017 315 L HA -0.090 4.251 4.340 0.002 0.000 0.208 315 L C 2.223 179.082 176.870 -0.018 0.000 1.073 315 L CA 2.196 57.025 54.840 -0.018 0.000 0.745 315 L CB -1.598 40.456 42.059 -0.008 0.000 0.894 315 L HN -0.112 nan 8.230 nan 0.000 0.432 316 A N -1.622 121.190 122.820 -0.012 0.000 1.930 316 A HA -0.192 4.130 4.320 0.002 0.000 0.217 316 A C 2.379 179.953 177.584 -0.017 0.000 1.175 316 A CA 1.567 53.592 52.037 -0.020 0.000 0.627 316 A CB -1.406 17.582 19.000 -0.020 0.000 0.815 316 A HN 0.619 nan 8.150 nan 0.000 0.443 317 C N -0.975 118.324 119.300 -0.002 0.000 2.425 317 C HA 0.051 4.513 4.460 0.002 0.000 0.277 317 C C 3.291 178.283 174.990 0.002 0.000 1.280 317 C CA 0.801 59.825 59.018 0.010 0.000 1.744 317 C CB -1.273 26.503 27.740 0.061 0.000 1.989 317 C HN 0.699 nan 8.230 nan 0.000 0.491 318 A N 0.429 123.247 122.820 -0.003 0.000 1.898 318 A HA 0.116 4.437 4.320 0.002 0.000 0.216 318 A C 2.359 179.927 177.584 -0.027 0.000 1.181 318 A CA 1.930 53.962 52.037 -0.009 0.000 0.620 318 A CB -0.850 18.142 19.000 -0.013 0.000 0.819 318 A HN 0.549 nan 8.150 nan 0.000 0.442 319 A N 0.048 122.847 122.820 -0.033 0.000 1.877 319 A HA 0.141 4.463 4.320 0.002 0.000 0.216 319 A C 2.535 180.078 177.584 -0.070 0.000 1.186 319 A CA 2.209 54.217 52.037 -0.049 0.000 0.620 319 A CB -1.142 17.831 19.000 -0.044 0.000 0.822 319 A HN 1.064 nan 8.150 nan 0.000 0.443 320 A N 0.220 122.999 122.820 -0.068 0.000 1.865 320 A HA -0.280 4.041 4.320 0.002 0.000 0.217 320 A C 1.988 179.514 177.584 -0.096 0.000 1.191 320 A CA 2.356 54.334 52.037 -0.099 0.000 0.623 320 A CB -0.929 18.024 19.000 -0.079 0.000 0.826 320 A HN 0.613 nan 8.150 nan 0.000 0.444 321 N N 0.023 118.690 118.700 -0.055 0.000 2.061 321 N HA -0.146 4.596 4.740 0.002 0.000 0.193 321 N C 1.743 177.218 175.510 -0.059 0.000 1.030 321 N CA 2.183 55.210 53.050 -0.038 0.000 0.856 321 N CB -0.384 38.096 38.487 -0.011 0.000 1.023 321 N HN 0.408 nan 8.380 nan 0.000 0.424 322 A N -0.757 122.020 122.820 -0.072 0.000 1.933 322 A HA -0.124 4.197 4.320 0.002 0.000 0.218 322 A C 2.348 179.823 177.584 -0.182 0.000 1.175 322 A CA 1.974 53.949 52.037 -0.103 0.000 0.628 322 A CB -1.122 17.821 19.000 -0.095 0.000 0.814 322 A HN 0.405 nan 8.150 nan 0.000 0.444 323 S N -0.360 115.235 115.700 -0.176 0.000 2.348 323 S HA -0.098 4.373 4.470 0.002 0.000 0.221 323 S C 1.945 176.472 174.600 -0.120 0.000 1.033 323 S CA 1.432 59.524 58.200 -0.179 0.000 1.010 323 S CB -0.489 62.663 63.200 -0.079 0.000 0.891 323 S HN 0.504 nan 8.310 nan 0.000 0.442 324 L N 1.164 122.318 121.223 -0.116 0.000 2.079 324 L HA -0.107 4.235 4.340 0.002 0.000 0.210 324 L C 2.944 179.804 176.870 -0.016 0.000 1.081 324 L CA 1.227 56.029 54.840 -0.063 0.000 0.752 324 L CB -0.792 41.244 42.059 -0.038 0.000 0.896 324 L HN 0.423 nan 8.230 nan 0.000 0.433 325 A N 0.507 123.303 122.820 -0.041 0.000 1.902 325 A HA -0.194 4.128 4.320 0.002 0.000 0.217 325 A C 2.212 179.783 177.584 -0.021 0.000 1.181 325 A CA 1.579 53.604 52.037 -0.020 0.000 0.623 325 A CB -0.649 18.331 19.000 -0.033 0.000 0.818 325 A HN 0.349 nan 8.150 nan 0.000 0.443 326 I N -0.245 120.262 120.570 -0.106 0.000 2.163 326 I HA -0.290 3.882 4.170 0.002 0.000 0.243 326 I C 2.369 178.532 176.117 0.077 0.000 1.085 326 I CA 1.264 62.501 61.300 -0.105 0.000 1.347 326 I CB -0.369 37.365 38.000 -0.443 0.000 1.044 326 I HN 0.303 nan 8.210 nan 0.000 0.408 327 L N 0.337 121.637 121.223 0.128 0.000 2.083 327 L HA -0.203 4.138 4.340 0.002 0.000 0.209 327 L C 2.577 179.636 176.870 0.314 0.000 1.083 327 L CA 1.299 56.298 54.840 0.266 0.000 0.752 327 L CB -0.792 41.317 42.059 0.083 0.000 0.899 327 L HN 0.322 nan 8.230 nan 0.000 0.433 328 E N 0.245 120.555 120.200 0.184 0.000 2.171 328 E HA -0.262 4.090 4.350 0.002 0.000 0.197 328 E C 2.241 178.926 176.600 0.142 0.000 0.997 328 E CA 1.670 58.164 56.400 0.156 0.000 0.810 328 E CB -0.328 29.430 29.700 0.096 0.000 0.738 328 E HN 0.625 nan 8.360 nan 0.000 0.467 329 S N 0.119 115.898 115.700 0.132 0.000 2.400 329 S HA -0.102 4.369 4.470 0.002 0.000 0.232 329 S C 1.898 176.544 174.600 0.077 0.000 1.025 329 S CA 1.400 59.655 58.200 0.093 0.000 0.993 329 S CB -0.404 62.849 63.200 0.088 0.000 0.808 329 S HN 0.484 nan 8.310 nan 0.000 0.478 330 G N 0.987 109.866 108.800 0.132 0.000 2.205 330 G HA2 -0.293 3.668 3.960 0.002 0.000 0.261 330 G HA3 -0.293 3.668 3.960 0.002 0.000 0.261 330 G C 0.459 175.232 174.900 -0.211 0.000 0.980 330 G CA 0.532 45.604 45.100 -0.046 0.000 0.632 330 G HN 0.521 nan 8.290 nan 0.000 0.533 331 D N 0.234 120.622 120.400 -0.020 0.000 2.158 331 D HA -0.130 4.512 4.640 0.002 0.000 0.197 331 D C 2.302 178.580 176.300 -0.038 0.000 0.995 331 D CA 1.563 55.553 54.000 -0.017 0.000 0.846 331 D CB -0.519 40.330 40.800 0.081 0.000 0.941 331 D HN 0.861 nan 8.370 nan 0.000 0.456 332 W N 1.551 122.879 121.300 0.047 0.000 2.331 332 W HA -0.215 4.446 4.660 0.003 0.000 0.291 332 W C 1.451 177.896 176.519 -0.123 0.000 1.214 332 W CA 0.674 58.013 57.345 -0.009 0.000 1.228 332 W CB -1.039 28.460 29.460 0.066 0.000 1.135 332 W HN 0.100 nan 8.180 nan 0.000 0.537 333 Q N 0.785 119.913 119.800 -1.120 0.000 2.050 333 Q HA -0.286 4.056 4.340 0.002 0.000 0.202 333 Q C 2.363 178.101 176.000 -0.438 0.000 0.980 333 Q CA 2.344 57.512 55.803 -1.060 0.000 0.840 333 Q CB -0.451 27.647 28.738 -1.067 0.000 0.898 333 Q HN 0.271 nan 8.270 nan 0.000 0.424 334 Q N 0.844 120.458 119.800 -0.310 0.000 2.123 334 Q HA -0.155 4.187 4.340 0.002 0.000 0.199 334 Q C 1.855 177.792 176.000 -0.105 0.000 0.966 334 Q CA 1.555 57.258 55.803 -0.168 0.000 0.845 334 Q CB 0.098 28.762 28.738 -0.122 0.000 0.907 334 Q HN 0.341 nan 8.270 nan 0.000 0.439 335 Q N -0.988 118.766 119.800 -0.078 0.000 2.020 335 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 335 Q C 2.112 178.078 176.000 -0.058 0.000 0.982 335 Q CA 1.828 57.619 55.803 -0.020 0.000 0.838 335 Q CB -0.077 28.697 28.738 0.060 0.000 0.899 335 Q HN 0.262 nan 8.270 nan 0.000 0.423 336 V N 0.955 120.789 119.914 -0.133 0.000 2.295 336 V HA -0.284 3.837 4.120 0.002 0.000 0.246 336 V C 2.294 178.344 176.094 -0.074 0.000 1.049 336 V CA 1.742 63.953 62.300 -0.147 0.000 1.024 336 V CB -1.078 30.645 31.823 -0.167 0.000 0.648 336 V HN 0.423 nan 8.190 nan 0.000 0.447 337 A N 0.131 122.899 122.820 -0.088 0.000 1.884 337 A HA -0.327 3.995 4.320 0.002 0.000 0.219 337 A C 1.996 179.556 177.584 -0.040 0.000 1.197 337 A CA 2.424 54.422 52.037 -0.066 0.000 0.637 337 A CB -0.792 18.153 19.000 -0.092 0.000 0.827 337 A HN 0.552 nan 8.150 nan 0.000 0.450 338 D N -0.325 120.052 120.400 -0.038 0.000 2.117 338 D HA -0.093 4.548 4.640 0.002 0.000 0.197 338 D C 1.831 178.129 176.300 -0.003 0.000 0.987 338 D CA 1.098 55.088 54.000 -0.018 0.000 0.829 338 D CB -0.344 40.449 40.800 -0.011 0.000 0.961 338 D HN 0.538 nan 8.370 nan 0.000 0.460 339 I N 0.829 121.399 120.570 -0.000 0.000 2.286 339 I HA -0.219 3.952 4.170 0.002 0.000 0.248 339 I C 2.427 178.551 176.117 0.012 0.000 1.115 339 I CA 0.959 62.270 61.300 0.017 0.000 1.392 339 I CB -0.101 37.918 38.000 0.032 0.000 1.065 339 I HN 0.009 nan 8.210 nan 0.000 0.418 340 E N 0.766 120.966 120.200 0.001 0.000 2.051 340 E HA -0.207 4.144 4.350 0.002 0.000 0.192 340 E C 2.307 178.908 176.600 0.002 0.000 0.991 340 E CA 1.609 58.010 56.400 0.002 0.000 0.799 340 E CB 0.126 29.824 29.700 -0.002 0.000 0.748 340 E HN 0.249 nan 8.360 nan 0.000 0.449 341 V N 1.010 120.923 119.914 -0.002 0.000 2.343 341 V HA -0.273 3.848 4.120 0.002 0.000 0.247 341 V C 2.566 178.664 176.094 0.005 0.000 1.051 341 V CA 2.243 64.543 62.300 -0.000 0.000 1.036 341 V CB -0.591 31.229 31.823 -0.004 0.000 0.654 341 V HN 0.390 nan 8.190 nan 0.000 0.451 342 Q N -0.645 119.159 119.800 0.008 0.000 2.167 342 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 342 Q C 2.188 178.198 176.000 0.016 0.000 0.970 342 Q CA 1.468 57.279 55.803 0.013 0.000 0.855 342 Q CB -0.066 28.682 28.738 0.017 0.000 0.911 342 Q HN 0.610 nan 8.270 nan 0.000 0.438 343 L N -0.252 120.981 121.223 0.016 0.000 2.044 343 L HA -0.134 4.207 4.340 0.002 0.000 0.205 343 L C 2.604 179.483 176.870 0.015 0.000 1.075 343 L CA 1.061 55.912 54.840 0.018 0.000 0.747 343 L CB -0.296 41.775 42.059 0.020 0.000 0.903 343 L HN 0.172 nan 8.230 nan 0.000 0.435 344 R N -0.096 120.410 120.500 0.010 0.000 2.083 344 R HA -0.235 4.107 4.340 0.002 0.000 0.237 344 R C 2.194 178.500 176.300 0.010 0.000 1.137 344 R CA 1.832 57.937 56.100 0.008 0.000 0.951 344 R CB -0.394 29.908 30.300 0.004 0.000 0.851 344 R HN 0.403 nan 8.270 nan 0.000 0.434 345 E N 0.918 121.124 120.200 0.010 0.000 2.072 345 E HA -0.208 4.144 4.350 0.002 0.000 0.191 345 E C 1.872 178.481 176.600 0.015 0.000 0.985 345 E CA 1.212 57.619 56.400 0.011 0.000 0.801 345 E CB 0.194 29.901 29.700 0.010 0.000 0.750 345 E HN 0.384 nan 8.360 nan 0.000 0.452 346 Q N -0.463 119.348 119.800 0.018 0.000 2.398 346 Q HA 0.059 4.400 4.340 0.002 0.000 0.204 346 Q C 2.002 178.018 176.000 0.028 0.000 0.932 346 Q CA 0.336 56.153 55.803 0.023 0.000 0.916 346 Q CB 0.443 29.196 28.738 0.024 0.000 1.024 346 Q HN 0.342 nan 8.270 nan 0.000 0.504 347 L N -0.424 120.814 121.223 0.025 0.000 2.513 347 L HA 0.162 4.504 4.340 0.002 0.000 0.222 347 L C 2.296 179.180 176.870 0.024 0.000 1.096 347 L CA 0.161 55.019 54.840 0.029 0.000 0.857 347 L CB -0.298 41.779 42.059 0.029 0.000 1.026 347 L HN 0.124 nan 8.230 nan 0.000 0.469 348 A N 1.606 124.437 122.820 0.018 0.000 1.903 348 A HA -0.184 4.137 4.320 0.002 0.000 0.219 348 A C -0.103 177.488 177.584 0.012 0.000 1.191 348 A CA 2.003 54.047 52.037 0.013 0.000 0.638 348 A CB -1.837 17.169 19.000 0.010 0.000 0.823 348 A HN 0.268 nan 8.150 nan 0.000 0.451 349 P HA -0.110 nan 4.420 nan 0.000 0.218 349 P C 1.523 178.832 177.300 0.014 0.000 1.148 349 P CA 1.698 64.807 63.100 0.015 0.000 0.822 349 P CB -0.156 31.557 31.700 0.021 0.000 0.784 350 A N -0.132 122.701 122.820 0.022 0.000 2.070 350 A HA -0.192 4.129 4.320 0.002 0.000 0.220 350 A C 2.162 179.748 177.584 0.004 0.000 1.159 350 A CA 1.100 53.150 52.037 0.022 0.000 0.656 350 A CB -0.980 18.044 19.000 0.039 0.000 0.800 350 A HN 0.109 nan 8.150 nan 0.000 0.453 351 R N -0.228 120.273 120.500 0.001 0.000 2.193 351 R HA -0.109 4.232 4.340 0.002 0.000 0.229 351 R C 0.588 176.876 176.300 -0.019 0.000 1.110 351 R CA 1.338 57.432 56.100 -0.009 0.000 0.988 351 R CB -0.170 30.126 30.300 -0.006 0.000 0.871 351 R HN 0.484 nan 8.270 nan 0.000 0.458 352 D N 0.084 120.475 120.400 -0.016 0.000 2.354 352 D HA 0.077 4.718 4.640 0.002 0.000 0.209 352 D C 0.237 176.518 176.300 -0.032 0.000 1.015 352 D CA 0.203 54.190 54.000 -0.022 0.000 0.867 352 D CB 0.270 41.062 40.800 -0.014 0.000 0.933 352 D HN 0.135 nan 8.370 nan 0.000 0.520 353 A N 0.982 123.782 122.820 -0.032 0.000 2.425 353 A HA 0.043 4.364 4.320 0.002 0.000 0.249 353 A C 1.349 178.881 177.584 -0.086 0.000 1.084 353 A CA -0.190 51.818 52.037 -0.048 0.000 0.781 353 A CB 0.741 19.723 19.000 -0.030 0.000 1.019 353 A HN 0.012 nan 8.150 nan 0.000 0.490 354 E N 1.528 121.662 120.200 -0.109 0.000 2.150 354 E HA -0.142 4.209 4.350 0.002 0.000 0.193 354 E C 0.947 177.411 176.600 -0.226 0.000 0.985 354 E CA 1.056 57.369 56.400 -0.145 0.000 0.814 354 E CB -0.070 29.548 29.700 -0.136 0.000 0.752 354 E HN 0.706 nan 8.360 nan 0.000 0.466 355 M N 0.633 120.057 119.600 -0.293 0.000 2.659 355 M HA 0.079 4.560 4.480 0.002 0.000 0.243 355 M C -0.016 176.077 176.300 -0.345 0.000 1.111 355 M CA 0.317 55.326 55.300 -0.484 0.000 1.070 355 M CB 0.125 32.232 32.600 -0.823 0.000 1.525 355 M HN -0.174 nan 8.290 nan 0.000 0.517 356 V N 0.297 120.095 119.914 -0.194 0.000 2.435 356 V HA 0.488 4.609 4.120 0.002 0.000 0.290 356 V C 1.044 177.080 176.094 -0.096 0.000 1.030 356 V CA -0.265 61.969 62.300 -0.109 0.000 0.881 356 V CB 1.401 33.193 31.823 -0.051 0.000 0.983 356 V HN 0.338 nan 8.190 nan 0.000 0.445 357 A N 3.560 126.335 122.820 -0.074 0.000 2.014 357 A HA 0.317 4.638 4.320 0.002 0.000 0.210 357 A C 0.540 178.102 177.584 -0.037 0.000 1.188 357 A CA 0.801 52.802 52.037 -0.059 0.000 0.731 357 A CB 0.097 19.066 19.000 -0.053 0.000 0.858 357 A HN 0.801 nan 8.150 nan 0.000 0.464 358 D N -2.766 117.619 120.400 -0.025 0.000 2.663 358 D HA 0.463 5.104 4.640 0.002 0.000 0.233 358 D C -1.823 174.474 176.300 -0.006 0.000 1.240 358 D CA -0.162 53.829 54.000 -0.016 0.000 0.774 358 D CB 1.949 42.740 40.800 -0.016 0.000 1.443 358 D HN -0.029 nan 8.370 nan 0.000 0.441 359 V N 3.061 122.974 119.914 -0.002 0.000 2.525 359 V HA 0.649 4.771 4.120 0.002 0.000 0.299 359 V C -0.630 175.465 176.094 0.001 0.000 1.034 359 V CA -0.700 61.603 62.300 0.005 0.000 0.863 359 V CB 1.628 33.456 31.823 0.008 0.000 0.999 359 V HN 0.607 nan 8.190 nan 0.000 0.423 360 R N 3.557 124.056 120.500 -0.001 0.000 2.686 360 R HA 0.946 5.288 4.340 0.002 0.000 0.283 360 R C -1.975 174.319 176.300 -0.010 0.000 0.978 360 R CA -0.826 55.269 56.100 -0.009 0.000 0.897 360 R CB 2.406 32.695 30.300 -0.018 0.000 1.192 360 R HN 0.327 nan 8.270 nan 0.000 0.457 361 V N 2.965 122.870 119.914 -0.016 0.000 2.760 361 V HA 0.532 4.654 4.120 0.002 0.000 0.309 361 V C -1.409 174.667 176.094 -0.030 0.000 1.077 361 V CA -0.865 61.427 62.300 -0.014 0.000 0.910 361 V CB 2.038 33.859 31.823 -0.003 0.000 1.008 361 V HN 0.689 nan 8.190 nan 0.000 0.424 362 L N 4.363 125.567 121.223 -0.032 0.000 2.580 362 L HA 0.853 5.194 4.340 0.002 0.000 0.266 362 L C 0.324 177.187 176.870 -0.011 0.000 0.955 362 L CA 1.312 56.126 54.840 -0.043 0.000 0.886 362 L CB 1.296 43.299 42.059 -0.093 0.000 1.263 362 L HN 1.090 nan 8.230 nan 0.000 0.406 363 G N 4.043 112.849 108.800 0.012 0.000 2.622 363 G HA2 -0.187 3.774 3.960 0.002 0.000 0.307 363 G HA3 -0.187 3.774 3.960 0.002 0.000 0.307 363 G C 0.588 175.499 174.900 0.018 0.000 1.226 363 G CA 0.410 45.526 45.100 0.027 0.000 0.997 363 G HN 1.845 nan 8.290 nan 0.000 0.551 364 A N -0.079 122.761 122.820 0.034 0.000 2.476 364 A HA 0.657 4.979 4.320 0.002 0.000 0.263 364 A C 0.608 178.233 177.584 0.069 0.000 1.342 364 A CA 0.275 52.351 52.037 0.066 0.000 0.926 364 A CB -0.426 18.657 19.000 0.138 0.000 1.019 364 A HN 0.707 nan 8.150 nan 0.000 0.515 365 I N 0.397 120.986 120.570 0.031 0.000 2.382 365 I HA 0.502 4.674 4.170 0.002 0.000 0.286 365 I C 0.411 176.536 176.117 0.014 0.000 1.002 365 I CA -0.502 60.805 61.300 0.011 0.000 1.135 365 I CB 1.972 39.945 38.000 -0.046 0.000 1.288 365 I HN 0.188 nan 8.210 nan 0.000 0.448 366 G N 5.800 114.624 108.800 0.040 0.000 2.557 366 G HA2 0.647 4.609 3.960 0.002 0.000 0.310 366 G HA3 0.647 4.609 3.960 0.002 0.000 0.310 366 G C -1.084 173.855 174.900 0.065 0.000 1.328 366 G CA -0.387 44.736 45.100 0.037 0.000 0.945 366 G HN 0.322 nan 8.290 nan 0.000 0.494 367 V N 2.377 122.320 119.914 0.048 0.000 2.540 367 V HA 0.497 4.618 4.120 0.002 0.000 0.302 367 V C -0.337 175.787 176.094 0.050 0.000 1.035 367 V CA -0.811 61.528 62.300 0.066 0.000 0.873 367 V CB 1.923 33.757 31.823 0.018 0.000 0.992 367 V HN 0.534 nan 8.190 nan 0.000 0.428 368 V N 3.869 123.826 119.914 0.071 0.000 2.313 368 V HA 0.378 4.499 4.120 0.002 0.000 0.278 368 V C 0.053 176.182 176.094 0.058 0.000 1.017 368 V CA -0.492 61.845 62.300 0.062 0.000 0.823 368 V CB 1.406 33.279 31.823 0.084 0.000 1.010 368 V HN 0.979 nan 8.190 nan 0.000 0.443 369 E N 3.750 123.964 120.200 0.024 0.000 2.200 369 E HA 0.463 4.815 4.350 0.002 0.000 0.283 369 E C 0.149 176.754 176.600 0.009 0.000 1.015 369 E CA -0.429 55.974 56.400 0.006 0.000 0.819 369 E CB 1.146 30.834 29.700 -0.021 0.000 1.081 369 E HN 0.810 nan 8.360 nan 0.000 0.397 370 T N 0.685 115.259 114.554 0.033 0.000 2.912 370 T HA 0.182 4.533 4.350 0.002 0.000 0.280 370 T C 1.294 175.966 174.700 -0.047 0.000 0.989 370 T CA -0.099 62.001 62.100 -0.001 0.000 0.995 370 T CB 1.464 70.418 68.868 0.144 0.000 1.077 370 T HN 0.529 nan 8.240 nan 0.000 0.531 371 T N -2.003 112.450 114.554 -0.170 0.000 2.985 371 T HA 0.059 4.410 4.350 0.002 0.000 0.266 371 T C 0.450 175.162 174.700 0.022 0.000 1.076 371 T CA 0.669 62.667 62.100 -0.171 0.000 1.135 371 T CB -0.394 68.247 68.868 -0.378 0.000 0.890 371 T HN 0.727 nan 8.240 nan 0.000 0.480 372 H N 0.994 120.042 119.070 -0.036 0.000 2.834 372 H HA 0.589 5.147 4.556 0.002 0.000 0.369 372 H C -2.881 172.560 175.328 0.188 0.000 1.174 372 H CA -3.071 53.008 56.048 0.053 0.000 1.165 372 H CB 1.054 30.844 29.762 0.046 0.000 1.820 372 H HN 0.020 nan 8.280 nan 0.000 0.558 373 P HA 0.037 nan 4.420 nan 0.000 0.271 373 P C -0.145 177.304 177.300 0.247 0.000 1.218 373 P CA -0.439 62.787 63.100 0.210 0.000 0.780 373 P CB 0.564 32.335 31.700 0.117 0.000 0.901 374 V N -0.328 119.646 119.914 0.100 0.000 3.003 374 V HA 0.343 4.464 4.120 0.002 0.000 0.305 374 V C 0.455 176.508 176.094 -0.069 0.000 1.078 374 V CA -0.623 61.591 62.300 -0.143 0.000 1.083 374 V CB 0.555 32.251 31.823 -0.212 0.000 1.039 374 V HN 0.427 nan 8.190 nan 0.000 0.481 375 N N 4.025 122.651 118.700 -0.123 0.000 2.482 375 N HA 0.191 4.932 4.740 0.002 0.000 0.242 375 N C 0.798 176.284 175.510 -0.041 0.000 1.100 375 N CA -0.358 52.673 53.050 -0.032 0.000 0.946 375 N CB 0.899 39.389 38.487 0.005 0.000 1.227 375 N HN 0.777 nan 8.380 nan 0.000 0.508 376 M N 2.181 121.782 119.600 0.001 0.000 2.110 376 M HA -0.205 4.277 4.480 0.002 0.000 0.257 376 M C 1.835 178.143 176.300 0.014 0.000 1.071 376 M CA 1.727 57.038 55.300 0.019 0.000 1.096 376 M CB -1.533 31.107 32.600 0.066 0.000 1.300 376 M HN 0.642 nan 8.290 nan 0.000 0.411 377 A N -0.276 122.564 122.820 0.033 0.000 1.902 377 A HA 0.002 4.324 4.320 0.002 0.000 0.217 377 A C 2.396 179.997 177.584 0.028 0.000 1.181 377 A CA 2.303 54.369 52.037 0.049 0.000 0.623 377 A CB -0.931 18.098 19.000 0.049 0.000 0.818 377 A HN 0.531 nan 8.150 nan 0.000 0.443 378 A N -0.754 122.076 122.820 0.016 0.000 1.873 378 A HA 0.041 4.363 4.320 0.002 0.000 0.215 378 A C 2.097 179.551 177.584 -0.218 0.000 1.186 378 A CA 1.629 53.682 52.037 0.027 0.000 0.616 378 A CB -0.592 18.514 19.000 0.178 0.000 0.823 378 A HN 0.594 nan 8.150 nan 0.000 0.442 379 L N -0.505 120.519 121.223 -0.332 0.000 2.093 379 L HA -0.140 4.201 4.340 0.002 0.000 0.208 379 L C 2.414 178.953 176.870 -0.551 0.000 1.085 379 L CA 2.493 56.909 54.840 -0.706 0.000 0.755 379 L CB -0.778 40.964 42.059 -0.528 0.000 0.904 379 L HN 0.477 nan 8.230 nan 0.000 0.435 380 Q N 0.051 119.716 119.800 -0.225 0.000 2.084 380 Q HA -0.251 4.091 4.340 0.002 0.000 0.202 380 Q C 2.344 178.264 176.000 -0.134 0.000 0.978 380 Q CA 2.144 57.876 55.803 -0.118 0.000 0.844 380 Q CB -0.255 28.497 28.738 0.022 0.000 0.898 380 Q HN 0.538 nan 8.270 nan 0.000 0.426 381 K N -0.980 119.391 120.400 -0.048 0.000 2.057 381 K HA -0.182 4.140 4.320 0.002 0.000 0.207 381 K C 1.950 178.483 176.600 -0.111 0.000 1.049 381 K CA 1.379 57.674 56.287 0.013 0.000 0.931 381 K CB -0.450 32.105 32.500 0.092 0.000 0.714 381 K HN 0.281 nan 8.250 nan 0.000 0.440 382 F N 0.902 120.596 119.950 -0.426 0.000 2.095 382 F HA -0.187 4.341 4.527 0.002 0.000 0.298 382 F C 1.563 177.139 175.800 -0.373 0.000 1.104 382 F CA 1.622 59.301 58.000 -0.535 0.000 1.232 382 F CB -0.513 37.769 39.000 -1.196 0.000 0.987 382 F HN 0.009 nan 8.300 nan 0.000 0.475 383 F N -0.419 119.276 119.950 -0.426 0.000 2.134 383 F HA -0.239 4.289 4.527 0.002 0.000 0.299 383 F C 2.392 177.954 175.800 -0.397 0.000 1.097 383 F CA 1.151 58.868 58.000 -0.470 0.000 1.264 383 F CB -0.840 37.940 39.000 -0.367 0.000 1.001 383 F HN -0.201 nan 8.300 nan 0.000 0.479 384 V N 0.120 119.939 119.914 -0.158 0.000 2.332 384 V HA -0.303 3.818 4.120 0.002 0.000 0.248 384 V C 1.992 178.003 176.094 -0.139 0.000 1.055 384 V CA 2.031 64.238 62.300 -0.155 0.000 1.038 384 V CB -0.594 31.053 31.823 -0.293 0.000 0.651 384 V HN 0.336 nan 8.190 nan 0.000 0.450 385 E N -0.519 119.574 120.200 -0.178 0.000 2.204 385 E HA -0.204 4.148 4.350 0.002 0.000 0.195 385 E C 2.047 178.534 176.600 -0.188 0.000 0.990 385 E CA 0.767 57.077 56.400 -0.149 0.000 0.821 385 E CB -0.056 29.568 29.700 -0.126 0.000 0.750 385 E HN 0.516 nan 8.360 nan 0.000 0.477 386 Q N -0.682 118.939 119.800 -0.299 0.000 2.403 386 Q HA 0.063 4.405 4.340 0.002 0.000 0.203 386 Q C 0.901 176.822 176.000 -0.131 0.000 0.932 386 Q CA 0.666 56.318 55.803 -0.252 0.000 0.945 386 Q CB 0.915 29.425 28.738 -0.379 0.000 1.045 386 Q HN 0.387 nan 8.270 nan 0.000 0.511 387 G N 0.841 109.579 108.800 -0.103 0.000 2.198 387 G HA2 -0.252 3.710 3.960 0.002 0.000 0.260 387 G HA3 -0.252 3.710 3.960 0.002 0.000 0.260 387 G C 0.207 175.082 174.900 -0.042 0.000 1.025 387 G CA 0.530 45.595 45.100 -0.058 0.000 0.769 387 G HN 0.348 nan 8.290 nan 0.000 0.507 388 V N -4.318 115.567 119.914 -0.049 0.000 2.914 388 V HA 0.864 4.985 4.120 0.002 0.000 0.314 388 V C -0.038 176.054 176.094 -0.003 0.000 1.084 388 V CA -1.696 60.578 62.300 -0.042 0.000 0.963 388 V CB 2.218 33.978 31.823 -0.106 0.000 1.025 388 V HN 0.626 nan 8.190 nan 0.000 0.432 389 W N 5.088 126.268 121.300 -0.199 0.000 2.299 389 W HA 0.746 5.408 4.660 0.002 0.000 0.319 389 W C -1.912 174.433 176.519 -0.290 0.000 1.008 389 W CA -0.766 56.446 57.345 -0.222 0.000 1.384 389 W CB 1.316 30.660 29.460 -0.193 0.000 1.220 389 W HN 0.619 nan 8.180 nan 0.000 0.402 390 I N 5.909 125.849 120.570 -1.051 0.000 2.499 390 I HA 0.275 4.446 4.170 0.002 0.000 0.288 390 I C -0.325 175.179 176.117 -1.022 0.000 1.048 390 I CA -0.897 59.756 61.300 -1.078 0.000 1.062 390 I CB 2.464 39.575 38.000 -1.483 0.000 1.238 390 I HN 0.216 nan 8.210 nan 0.000 0.426 391 R N 8.320 128.362 120.500 -0.764 0.000 2.312 391 R HA 0.497 4.838 4.340 0.002 0.000 0.310 391 R C -2.648 173.583 176.300 -0.114 0.000 1.064 391 R CA -1.561 54.280 56.100 -0.432 0.000 0.983 391 R CB 0.932 31.056 30.300 -0.293 0.000 1.139 391 R HN 0.249 nan 8.270 nan 0.000 0.536 392 P HA 0.351 nan 4.420 nan 0.000 0.279 392 P C -1.236 176.286 177.300 0.371 0.000 1.276 392 P CA -0.417 62.787 63.100 0.174 0.000 0.801 392 P CB 0.728 32.513 31.700 0.142 0.000 1.127 393 F N -2.331 117.743 119.950 0.206 0.000 2.639 393 F HA 0.519 5.048 4.527 0.003 0.000 0.326 393 F C 0.238 176.114 175.800 0.127 0.000 1.150 393 F CA 0.373 58.474 58.000 0.168 0.000 1.057 393 F CB 0.783 39.908 39.000 0.208 0.000 1.300 393 F HN 0.783 nan 8.300 nan 0.000 0.486 394 G N 4.704 113.543 108.800 0.064 0.000 2.602 394 G HA2 -0.347 3.615 3.960 0.002 0.000 0.310 394 G HA3 -0.347 3.615 3.960 0.002 0.000 0.310 394 G C 0.382 175.249 174.900 -0.053 0.000 1.183 394 G CA 0.543 45.620 45.100 -0.039 0.000 0.979 394 G HN 0.920 nan 8.290 nan 0.000 0.545 395 K N 0.359 120.686 120.400 -0.123 0.000 2.498 395 K HA 0.482 4.803 4.320 0.002 0.000 0.207 395 K C -0.162 176.404 176.600 -0.057 0.000 1.033 395 K CA -0.095 56.180 56.287 -0.020 0.000 1.138 395 K CB 0.203 32.703 32.500 -0.001 0.000 0.860 395 K HN 0.312 nan 8.250 nan 0.000 0.490 396 L N 1.693 122.817 121.223 -0.165 0.000 2.343 396 L HA 0.497 4.839 4.340 0.002 0.000 0.278 396 L C -0.515 176.422 176.870 0.112 0.000 0.996 396 L CA -0.674 54.110 54.840 -0.093 0.000 0.831 396 L CB 1.679 43.541 42.059 -0.329 0.000 1.232 396 L HN -0.017 nan 8.230 nan 0.000 0.413 397 I N 4.479 125.145 120.570 0.159 0.000 2.330 397 I HA 0.321 4.492 4.170 0.002 0.000 0.286 397 I C -0.770 175.449 176.117 0.170 0.000 1.025 397 I CA -0.617 60.778 61.300 0.157 0.000 1.197 397 I CB 0.536 38.636 38.000 0.168 0.000 1.358 397 I HN 0.502 nan 8.210 nan 0.000 0.467 398 Y N 5.389 125.698 120.300 0.014 0.000 2.545 398 Y HA 0.862 5.413 4.550 0.002 0.000 0.348 398 Y C -1.556 174.336 175.900 -0.013 0.000 1.002 398 Y CA -1.374 56.728 58.100 0.003 0.000 1.039 398 Y CB 1.359 39.829 38.460 0.018 0.000 1.271 398 Y HN 0.233 nan 8.280 nan 0.000 0.467 399 L N 4.912 126.154 121.223 0.032 0.000 2.365 399 L HA 0.599 4.940 4.340 0.002 0.000 0.273 399 L C -0.462 176.452 176.870 0.073 0.000 1.000 399 L CA -1.192 53.630 54.840 -0.030 0.000 0.819 399 L CB 2.160 44.201 42.059 -0.029 0.000 1.284 399 L HN 0.935 nan 8.230 nan 0.000 0.418 400 M N 2.169 121.820 119.600 0.085 0.000 2.151 400 M HA 0.427 4.908 4.480 0.002 0.000 0.229 400 M C -3.066 173.321 176.300 0.145 0.000 1.029 400 M CA -1.323 54.055 55.300 0.130 0.000 0.765 400 M CB 1.516 34.203 32.600 0.145 0.000 1.969 400 M HN 0.094 nan 8.290 nan 0.000 0.352 401 P HA 0.527 nan 4.420 nan 0.000 0.279 401 P C -2.789 174.595 177.300 0.140 0.000 1.252 401 P CA -1.175 61.998 63.100 0.122 0.000 0.811 401 P CB 0.237 31.998 31.700 0.103 0.000 1.035 402 P HA -0.016 nan 4.420 nan 0.000 0.267 402 P C 0.684 178.091 177.300 0.177 0.000 1.200 402 P CA 0.374 63.479 63.100 0.007 0.000 0.772 402 P CB -0.098 31.604 31.700 0.004 0.000 0.855 403 Y N 1.646 121.969 120.300 0.038 0.000 2.421 403 Y HA -0.060 4.492 4.550 0.003 0.000 0.292 403 Y C 1.869 177.827 175.900 0.096 0.000 1.136 403 Y CA 0.659 58.806 58.100 0.079 0.000 1.255 403 Y CB -1.370 37.154 38.460 0.106 0.000 0.991 403 Y HN 0.308 nan 8.280 nan 0.000 0.552 404 I N -2.168 118.547 120.570 0.243 0.000 3.735 404 I HA 0.132 4.304 4.170 0.002 0.000 0.310 404 I C 0.850 177.047 176.117 0.134 0.000 1.270 404 I CA -0.052 61.359 61.300 0.184 0.000 1.207 404 I CB -0.387 37.721 38.000 0.181 0.000 1.013 404 I HN -0.091 nan 8.210 nan 0.000 0.452 405 I N 2.358 123.007 120.570 0.132 0.000 2.815 405 I HA 0.004 4.175 4.170 0.002 0.000 0.291 405 I C 0.033 176.198 176.117 0.080 0.000 1.209 405 I CA 0.118 61.478 61.300 0.100 0.000 1.431 405 I CB 0.569 38.628 38.000 0.098 0.000 1.351 405 I HN 0.182 nan 8.210 nan 0.000 0.585 406 L N 8.652 129.912 121.223 0.062 0.000 2.375 406 L HA 0.266 4.607 4.340 0.002 0.000 0.271 406 L C -1.554 175.340 176.870 0.041 0.000 1.107 406 L CA -1.458 53.410 54.840 0.048 0.000 0.806 406 L CB 0.342 42.425 42.059 0.038 0.000 1.146 406 L HN 0.502 nan 8.230 nan 0.000 0.447 407 P HA -0.225 nan 4.420 nan 0.000 0.216 407 P C 1.220 178.535 177.300 0.025 0.000 1.150 407 P CA 0.972 64.089 63.100 0.028 0.000 0.843 407 P CB 0.131 31.844 31.700 0.023 0.000 0.787 408 Q N -0.134 119.680 119.800 0.024 0.000 2.119 408 Q HA -0.209 4.133 4.340 0.002 0.000 0.201 408 Q C 2.126 178.139 176.000 0.021 0.000 0.972 408 Q CA 1.671 57.486 55.803 0.020 0.000 0.847 408 Q CB -0.291 28.457 28.738 0.018 0.000 0.903 408 Q HN 0.383 nan 8.270 nan 0.000 0.433 409 Q N -0.066 119.749 119.800 0.025 0.000 2.046 409 Q HA -0.153 4.188 4.340 0.002 0.000 0.200 409 Q C 2.152 178.166 176.000 0.023 0.000 0.975 409 Q CA 1.117 56.935 55.803 0.025 0.000 0.836 409 Q CB -0.108 28.651 28.738 0.035 0.000 0.896 409 Q HN 0.219 nan 8.270 nan 0.000 0.428 410 L N 1.134 122.374 121.223 0.030 0.000 2.046 410 L HA -0.231 4.110 4.340 0.002 0.000 0.208 410 L C 2.286 179.167 176.870 0.020 0.000 1.077 410 L CA 1.900 56.756 54.840 0.027 0.000 0.747 410 L CB -0.648 41.432 42.059 0.034 0.000 0.896 410 L HN 0.223 nan 8.230 nan 0.000 0.432 411 Q N -0.927 118.885 119.800 0.021 0.000 2.170 411 Q HA -0.221 4.120 4.340 0.002 0.000 0.203 411 Q C 2.314 178.326 176.000 0.021 0.000 0.976 411 Q CA 1.532 57.348 55.803 0.022 0.000 0.858 411 Q CB -0.014 28.737 28.738 0.022 0.000 0.907 411 Q HN 0.471 nan 8.270 nan 0.000 0.433 412 R N -0.415 120.093 120.500 0.015 0.000 2.148 412 R HA -0.066 4.275 4.340 0.002 0.000 0.227 412 R C 2.202 178.504 176.300 0.003 0.000 1.103 412 R CA 0.882 56.987 56.100 0.010 0.000 0.983 412 R CB -0.035 30.266 30.300 0.002 0.000 0.874 412 R HN 0.309 nan 8.270 nan 0.000 0.451 413 L N -0.244 120.975 121.223 -0.007 0.000 2.044 413 L HA -0.125 4.216 4.340 0.002 0.000 0.205 413 L C 2.687 179.550 176.870 -0.012 0.000 1.075 413 L CA 1.649 56.467 54.840 -0.037 0.000 0.747 413 L CB -0.799 41.230 42.059 -0.049 0.000 0.903 413 L HN 0.323 nan 8.230 nan 0.000 0.435 414 T N -2.135 112.426 114.554 0.011 0.000 2.746 414 T HA -0.149 4.203 4.350 0.002 0.000 0.267 414 T C 1.980 176.716 174.700 0.061 0.000 1.039 414 T CA 0.963 63.081 62.100 0.031 0.000 1.142 414 T CB -0.501 68.385 68.868 0.030 0.000 0.866 414 T HN 0.288 nan 8.240 nan 0.000 0.444 415 A N 2.275 125.132 122.820 0.060 0.000 1.892 415 A HA 0.156 4.477 4.320 0.002 0.000 0.218 415 A C 2.872 180.541 177.584 0.141 0.000 1.188 415 A CA 2.384 54.472 52.037 0.085 0.000 0.631 415 A CB -1.528 17.512 19.000 0.067 0.000 0.822 415 A HN 0.822 nan 8.150 nan 0.000 0.447 416 A N -0.812 122.095 122.820 0.145 0.000 1.933 416 A HA 0.020 4.341 4.320 0.002 0.000 0.218 416 A C 2.251 180.099 177.584 0.439 0.000 1.175 416 A CA 1.793 53.996 52.037 0.277 0.000 0.628 416 A CB -0.895 18.222 19.000 0.195 0.000 0.814 416 A HN 0.403 nan 8.150 nan 0.000 0.444 417 V N 0.942 121.021 119.914 0.274 0.000 2.261 417 V HA -0.266 3.856 4.120 0.002 0.000 0.246 417 V C 2.337 178.579 176.094 0.246 0.000 1.047 417 V CA 2.084 64.552 62.300 0.280 0.000 1.015 417 V CB -0.917 30.980 31.823 0.124 0.000 0.642 417 V HN 0.575 nan 8.190 nan 0.000 0.446 418 N N 0.001 118.807 118.700 0.176 0.000 2.149 418 N HA -0.216 4.525 4.740 0.002 0.000 0.188 418 N C 2.050 177.648 175.510 0.147 0.000 1.019 418 N CA 1.632 54.763 53.050 0.135 0.000 0.857 418 N CB -0.272 38.275 38.487 0.100 0.000 0.997 418 N HN 0.437 nan 8.380 nan 0.000 0.426 419 R N 0.691 121.312 120.500 0.202 0.000 2.115 419 R HA 0.065 4.406 4.340 0.002 0.000 0.226 419 R C 2.026 178.398 176.300 0.121 0.000 1.100 419 R CA 0.974 57.194 56.100 0.200 0.000 0.980 419 R CB -0.031 30.472 30.300 0.339 0.000 0.875 419 R HN 0.116 nan 8.270 nan 0.000 0.445 420 A N 0.380 123.300 122.820 0.167 0.000 1.969 420 A HA -0.073 4.249 4.320 0.002 0.000 0.218 420 A C 1.865 179.569 177.584 0.201 0.000 1.169 420 A CA 1.391 53.440 52.037 0.019 0.000 0.635 420 A CB -0.173 18.867 19.000 0.066 0.000 0.810 420 A HN 0.302 nan 8.150 nan 0.000 0.445 421 V N -3.635 116.408 119.914 0.215 0.000 3.596 421 V HA 0.112 4.233 4.120 0.002 0.000 0.289 421 V C 1.368 177.500 176.094 0.062 0.000 1.336 421 V CA 0.499 62.929 62.300 0.217 0.000 1.137 421 V CB -0.130 31.795 31.823 0.169 0.000 0.966 421 V HN 0.306 nan 8.190 nan 0.000 0.428 422 Q N 2.415 122.244 119.800 0.047 0.000 2.297 422 Q HA 0.101 4.442 4.340 0.002 0.000 0.204 422 Q C 0.580 176.554 176.000 -0.044 0.000 0.962 422 Q CA 1.472 57.274 55.803 -0.003 0.000 0.879 422 Q CB -0.033 28.709 28.738 0.006 0.000 0.947 422 Q HN 1.082 nan 8.270 nan 0.000 0.462 423 D N -2.565 117.805 120.400 -0.050 0.000 2.838 423 D HA -0.011 4.630 4.640 0.002 0.000 0.334 423 D C 0.210 176.478 176.300 -0.053 0.000 1.315 423 D CA -0.434 53.513 54.000 -0.087 0.000 0.917 423 D CB 0.002 40.740 40.800 -0.103 0.000 1.435 423 D HN -0.138 nan 8.370 nan 0.000 0.517 424 E N -0.606 119.557 120.200 -0.061 0.000 2.489 424 E HA 0.023 4.375 4.350 0.002 0.000 0.193 424 E C 0.798 177.429 176.600 0.051 0.000 1.057 424 E CA 0.247 56.678 56.400 0.052 0.000 0.866 424 E CB -0.600 29.104 29.700 0.007 0.000 0.916 424 E HN 0.472 nan 8.360 nan 0.000 0.500 425 T N 1.349 115.786 114.554 -0.195 0.000 2.649 425 T HA -0.198 4.153 4.350 0.002 0.000 0.268 425 T C 0.831 175.249 174.700 -0.471 0.000 1.036 425 T CA 1.693 63.499 62.100 -0.490 0.000 1.157 425 T CB -0.383 67.878 68.868 -1.011 0.000 0.861 425 T HN 0.332 nan 8.240 nan 0.000 0.445 426 F N -0.015 119.885 119.950 -0.083 0.000 2.819 426 F HA 0.437 4.965 4.527 0.002 0.000 0.294 426 F C -0.133 175.366 175.800 -0.501 0.000 1.166 426 F CA -1.006 56.810 58.000 -0.307 0.000 1.374 426 F CB -0.024 38.674 39.000 -0.504 0.000 0.956 426 F HN 0.017 nan 8.300 nan 0.000 0.509 427 F N -1.139 118.845 119.950 0.056 0.000 2.538 427 F HA 0.646 5.175 4.527 0.003 0.000 0.325 427 F C 0.505 176.342 175.800 0.061 0.000 1.066 427 F CA -1.075 56.966 58.000 0.070 0.000 0.946 427 F CB 1.308 40.350 39.000 0.070 0.000 1.199 427 F HN -0.050 nan 8.300 nan 0.000 0.473 428 C N 0.000 119.452 119.300 0.253 0.000 2.653 428 C HA 0.000 4.461 4.460 0.002 0.000 0.325 428 C CA 0.000 59.097 59.018 0.132 0.000 1.963 428 C CB 0.000 27.791 27.740 0.085 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568