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 1tgy_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.561 174.600 -0.064 0.000 1.055 4 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 4 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 5 D N 1.589 121.965 120.400 -0.040 0.000 2.349 5 D HA 0.148 4.787 4.640 -0.001 0.000 0.215 5 D C 0.975 177.272 176.300 -0.005 0.000 1.016 5 D CA 1.139 55.128 54.000 -0.018 0.000 0.870 5 D CB 0.563 41.359 40.800 -0.006 0.000 0.917 5 D HN 0.562 nan 8.370 nan 0.000 0.524 6 V N -2.764 117.139 119.914 -0.019 0.000 3.074 6 V HA 0.381 4.500 4.120 -0.001 0.000 0.314 6 V C 0.871 176.958 176.094 -0.011 0.000 1.117 6 V CA -1.016 61.294 62.300 0.017 0.000 1.014 6 V CB 1.671 33.507 31.823 0.022 0.000 1.057 6 V HN -0.167 nan 8.190 nan 0.000 0.438 7 F N 0.700 120.589 119.950 -0.101 0.000 2.206 7 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 7 F C 1.916 177.480 175.800 -0.394 0.000 1.090 7 F CA 2.434 60.289 58.000 -0.242 0.000 1.323 7 F CB 0.128 38.956 39.000 -0.287 0.000 1.028 7 F HN 0.835 nan 8.300 nan 0.000 0.492 8 H N -1.639 117.434 119.070 0.005 0.000 2.501 8 H HA 0.229 4.785 4.556 -0.001 0.000 0.281 8 H C 1.980 177.206 175.328 -0.170 0.000 0.988 8 H CA 0.685 56.681 56.048 -0.087 0.000 1.232 8 H CB -0.271 29.421 29.762 -0.117 0.000 1.455 8 H HN 0.063 nan 8.280 nan 0.000 0.501 9 L N 0.282 121.450 121.223 -0.091 0.000 2.362 9 L HA 0.054 4.394 4.340 -0.001 0.000 0.219 9 L C 1.018 177.897 176.870 0.016 0.000 1.134 9 L CA 0.805 55.622 54.840 -0.039 0.000 0.807 9 L CB -0.618 41.408 42.059 -0.055 0.000 0.927 9 L HN 0.550 nan 8.230 nan 0.000 0.447 10 G N 1.349 110.057 108.800 -0.154 0.000 2.314 10 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.292 10 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.292 10 G C -0.262 174.621 174.900 -0.029 0.000 1.059 10 G CA 0.156 45.120 45.100 -0.228 0.000 0.982 10 G HN 0.276 nan 8.290 nan 0.000 0.505 11 L N -0.520 120.686 121.223 -0.028 0.000 2.350 11 L HA 0.874 5.214 4.340 -0.001 0.000 0.260 11 L C 0.591 177.452 176.870 -0.014 0.000 1.015 11 L CA -0.639 54.201 54.840 -0.001 0.000 0.821 11 L CB 2.550 44.620 42.059 0.019 0.000 1.370 11 L HN 0.385 nan 8.230 nan 0.000 0.416 12 T N -3.189 111.360 114.554 -0.008 0.000 2.924 12 T HA 0.338 4.688 4.350 -0.001 0.000 0.291 12 T C 0.509 175.208 174.700 -0.002 0.000 1.045 12 T CA -0.770 61.325 62.100 -0.009 0.000 1.015 12 T CB 2.285 71.145 68.868 -0.013 0.000 1.103 12 T HN 0.510 nan 8.240 nan 0.000 0.496 13 K N 1.191 121.591 120.400 -0.000 0.000 2.074 13 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 13 K C 1.817 178.417 176.600 -0.000 0.000 1.048 13 K CA 1.905 58.193 56.287 0.002 0.000 0.926 13 K CB -0.636 31.866 32.500 0.003 0.000 0.713 13 K HN 0.603 nan 8.250 nan 0.000 0.444 14 N N 1.190 119.889 118.700 -0.003 0.000 2.223 14 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 14 N C 1.043 176.550 175.510 -0.006 0.000 1.016 14 N CA 1.272 54.320 53.050 -0.005 0.000 0.863 14 N CB -0.355 38.128 38.487 -0.007 0.000 0.983 14 N HN 0.330 nan 8.380 nan 0.000 0.429 15 D N 0.736 121.133 120.400 -0.006 0.000 2.158 15 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 15 D C 1.658 177.956 176.300 -0.003 0.000 0.995 15 D CA 0.695 54.691 54.000 -0.007 0.000 0.846 15 D CB -0.010 40.787 40.800 -0.005 0.000 0.941 15 D HN 0.173 nan 8.370 nan 0.000 0.456 16 L N 0.441 121.664 121.223 0.000 0.000 2.478 16 L HA 0.003 4.343 4.340 -0.001 0.000 0.223 16 L C 0.742 177.611 176.870 -0.002 0.000 1.140 16 L CA 0.542 55.383 54.840 0.001 0.000 0.842 16 L CB -0.521 41.537 42.059 -0.002 0.000 0.953 16 L HN 0.028 nan 8.230 nan 0.000 0.452 17 Q N -0.154 119.644 119.800 -0.003 0.000 2.434 17 Q HA -0.296 4.043 4.340 -0.001 0.000 0.299 17 Q C 1.185 177.182 176.000 -0.005 0.000 1.286 17 Q CA 0.410 56.211 55.803 -0.003 0.000 0.872 17 Q CB -2.202 26.534 28.738 -0.002 0.000 1.193 17 Q HN 0.621 nan 8.270 nan 0.000 0.466 18 G N -1.849 106.947 108.800 -0.006 0.000 2.159 18 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.256 18 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.256 18 G C 0.317 175.208 174.900 -0.015 0.000 0.977 18 G CA 0.204 45.299 45.100 -0.008 0.000 0.652 18 G HN 1.181 nan 8.290 nan 0.000 0.531 19 A N 0.169 122.978 122.820 -0.018 0.000 2.531 19 A HA 0.595 4.915 4.320 -0.001 0.000 0.236 19 A C 1.478 179.032 177.584 -0.051 0.000 1.062 19 A CA 1.820 53.838 52.037 -0.032 0.000 0.760 19 A CB 0.242 19.225 19.000 -0.029 0.000 0.995 19 A HN 1.663 nan 8.150 nan 0.000 0.501 20 T N -0.047 114.466 114.554 -0.069 0.000 3.058 20 T HA 0.407 4.757 4.350 -0.001 0.000 0.278 20 T C 0.055 174.657 174.700 -0.163 0.000 0.974 20 T CA 0.057 62.100 62.100 -0.094 0.000 0.893 20 T CB -0.442 68.391 68.868 -0.058 0.000 1.138 20 T HN 0.567 nan 8.240 nan 0.000 0.529 21 L N 1.533 122.660 121.223 -0.161 0.000 2.386 21 L HA 0.879 5.218 4.340 -0.001 0.000 0.271 21 L C -1.492 175.248 176.870 -0.216 0.000 0.993 21 L CA -0.983 53.731 54.840 -0.211 0.000 0.819 21 L CB 1.907 43.893 42.059 -0.121 0.000 1.294 21 L HN 0.227 nan 8.230 nan 0.000 0.414 22 A N 5.572 128.204 122.820 -0.313 0.000 2.414 22 A HA 0.722 5.042 4.320 -0.001 0.000 0.306 22 A C -1.130 176.411 177.584 -0.072 0.000 1.054 22 A CA -0.554 51.372 52.037 -0.185 0.000 0.724 22 A CB 1.304 20.171 19.000 -0.222 0.000 1.267 22 A HN 0.663 nan 8.150 nan 0.000 0.418 23 I N 2.474 123.044 120.570 0.001 0.000 2.336 23 I HA 0.391 4.560 4.170 -0.001 0.000 0.292 23 I C -0.335 175.828 176.117 0.077 0.000 0.991 23 I CA -0.759 60.562 61.300 0.035 0.000 1.227 23 I CB 1.810 39.820 38.000 0.017 0.000 1.366 23 I HN 0.466 nan 8.210 nan 0.000 0.466 24 V N 5.717 125.695 119.914 0.107 0.000 2.289 24 V HA 0.504 4.623 4.120 -0.001 0.000 0.272 24 V C -2.515 173.628 176.094 0.083 0.000 1.026 24 V CA -1.879 60.495 62.300 0.124 0.000 0.807 24 V CB 0.474 32.410 31.823 0.188 0.000 1.044 24 V HN 0.475 nan 8.190 nan 0.000 0.443 25 P HA 0.312 nan 4.420 nan 0.000 0.276 25 P C 0.903 178.223 177.300 0.034 0.000 1.252 25 P CA 0.161 63.281 63.100 0.034 0.000 0.802 25 P CB 2.024 33.732 31.700 0.014 0.000 1.035 26 G N 0.160 108.970 108.800 0.016 0.000 2.453 26 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.215 26 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.215 26 G C 0.219 175.109 174.900 -0.015 0.000 1.147 26 G CA 0.403 45.505 45.100 0.004 0.000 0.802 26 G HN 0.569 nan 8.290 nan 0.000 0.535 27 D N -0.238 120.152 120.400 -0.016 0.000 2.232 27 D HA 0.370 5.009 4.640 -0.001 0.000 0.242 27 D C -1.446 174.843 176.300 -0.018 0.000 1.093 27 D CA -2.309 51.675 54.000 -0.028 0.000 0.845 27 D CB 2.079 42.860 40.800 -0.032 0.000 1.124 27 D HN -0.108 nan 8.370 nan 0.000 0.467 28 P HA -0.109 nan 4.420 nan 0.000 0.216 28 P C 0.554 177.857 177.300 0.004 0.000 1.150 28 P CA 0.917 64.022 63.100 0.007 0.000 0.843 28 P CB 0.260 31.958 31.700 -0.003 0.000 0.787 29 D N -1.470 118.920 120.400 -0.017 0.000 2.218 29 D HA -0.134 4.506 4.640 -0.001 0.000 0.204 29 D C 2.010 178.274 176.300 -0.060 0.000 0.976 29 D CA 0.725 54.706 54.000 -0.030 0.000 0.853 29 D CB -0.209 40.571 40.800 -0.032 0.000 0.939 29 D HN -0.016 nan 8.370 nan 0.000 0.481 30 R N -0.391 120.075 120.500 -0.057 0.000 2.240 30 R HA 0.002 4.341 4.340 -0.001 0.000 0.203 30 R C 1.585 177.816 176.300 -0.115 0.000 1.011 30 R CA 0.210 56.264 56.100 -0.077 0.000 1.007 30 R CB 0.198 30.468 30.300 -0.050 0.000 0.911 30 R HN 0.071 nan 8.270 nan 0.000 0.468 31 V N 1.139 120.989 119.914 -0.107 0.000 2.255 31 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 31 V C 2.236 178.080 176.094 -0.416 0.000 1.051 31 V CA 2.331 64.541 62.300 -0.151 0.000 1.018 31 V CB -0.550 31.263 31.823 -0.017 0.000 0.641 31 V HN 0.465 nan 8.190 nan 0.000 0.445 32 E N 0.261 120.098 120.200 -0.604 0.000 2.110 32 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 32 E C 2.234 178.479 176.600 -0.593 0.000 0.988 32 E CA 1.388 57.179 56.400 -1.015 0.000 0.804 32 E CB -0.067 29.162 29.700 -0.784 0.000 0.745 32 E HN 0.611 nan 8.360 nan 0.000 0.458 33 K N 0.160 120.354 120.400 -0.342 0.000 2.103 33 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 33 K C 2.194 178.676 176.600 -0.197 0.000 1.048 33 K CA 1.504 57.656 56.287 -0.225 0.000 0.930 33 K CB -0.140 32.270 32.500 -0.151 0.000 0.716 33 K HN 0.267 nan 8.250 nan 0.000 0.444 34 I N 0.943 121.399 120.570 -0.191 0.000 2.233 34 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 34 I C 2.552 178.588 176.117 -0.135 0.000 1.093 34 I CA 0.974 62.195 61.300 -0.131 0.000 1.380 34 I CB -0.379 37.565 38.000 -0.093 0.000 1.067 34 I HN 0.130 nan 8.210 nan 0.000 0.413 35 A N 0.819 123.516 122.820 -0.204 0.000 1.933 35 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 35 A C 2.503 180.010 177.584 -0.127 0.000 1.175 35 A CA 1.644 53.596 52.037 -0.142 0.000 0.628 35 A CB -0.772 18.122 19.000 -0.177 0.000 0.814 35 A HN 0.427 nan 8.150 nan 0.000 0.444 36 A N -0.912 121.781 122.820 -0.212 0.000 2.076 36 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 36 A C 1.826 179.363 177.584 -0.078 0.000 1.160 36 A CA 1.508 53.460 52.037 -0.141 0.000 0.653 36 A CB -0.413 18.483 19.000 -0.173 0.000 0.801 36 A HN 0.399 nan 8.150 nan 0.000 0.455 37 L N -1.157 120.020 121.223 -0.076 0.000 2.395 37 L HA 0.144 4.483 4.340 -0.001 0.000 0.218 37 L C 1.338 178.191 176.870 -0.028 0.000 1.130 37 L CA 0.872 55.682 54.840 -0.050 0.000 0.826 37 L CB -0.380 41.649 42.059 -0.051 0.000 0.941 37 L HN 0.406 nan 8.230 nan 0.000 0.451 38 M N -1.832 117.756 119.600 -0.020 0.000 2.823 38 M HA 0.277 4.756 4.480 -0.001 0.000 0.282 38 M C -0.456 175.852 176.300 0.013 0.000 1.177 38 M CA -0.863 54.437 55.300 -0.002 0.000 0.871 38 M CB 0.715 33.318 32.600 0.006 0.000 1.595 38 M HN -0.201 nan 8.290 nan 0.000 0.524 39 D N 0.959 121.371 120.400 0.020 0.000 2.283 39 D HA 0.181 4.820 4.640 -0.001 0.000 0.248 39 D C -0.410 175.916 176.300 0.044 0.000 1.072 39 D CA -0.153 53.863 54.000 0.027 0.000 0.929 39 D CB 0.820 41.631 40.800 0.018 0.000 1.182 39 D HN 0.444 nan 8.370 nan 0.000 0.433 40 K N -0.093 120.336 120.400 0.048 0.000 3.311 40 K HA -0.136 4.184 4.320 -0.001 0.000 0.270 40 K C -2.264 174.395 176.600 0.098 0.000 0.927 40 K CA 0.124 56.447 56.287 0.060 0.000 0.706 40 K CB -1.330 31.194 32.500 0.040 0.000 1.418 40 K HN 0.395 nan 8.250 nan 0.000 0.459 41 P HA 0.126 nan 4.420 nan 0.000 0.271 41 P C -0.289 177.210 177.300 0.332 0.000 1.220 41 P CA -0.005 63.267 63.100 0.287 0.000 0.768 41 P CB 1.182 33.054 31.700 0.286 0.000 0.848 42 V N 3.631 123.696 119.914 0.252 0.000 2.760 42 V HA 0.314 4.434 4.120 -0.001 0.000 0.309 42 V C 0.261 176.024 176.094 -0.550 0.000 1.077 42 V CA -0.918 61.306 62.300 -0.127 0.000 0.910 42 V CB 2.247 34.015 31.823 -0.091 0.000 1.008 42 V HN 0.472 nan 8.190 nan 0.000 0.424 43 K N 3.042 122.692 120.400 -1.250 0.000 2.297 43 K HA 0.476 4.796 4.320 -0.001 0.000 0.286 43 K C 0.301 176.529 176.600 -0.620 0.000 1.053 43 K CA -0.330 55.038 56.287 -1.532 0.000 0.940 43 K CB 0.815 32.374 32.500 -1.568 0.000 1.019 43 K HN 0.673 nan 8.250 nan 0.000 0.475 44 L N 2.748 123.740 121.223 -0.385 0.000 2.316 44 L HA 0.296 4.636 4.340 -0.001 0.000 0.207 44 L C 0.561 177.371 176.870 -0.100 0.000 1.070 44 L CA 0.154 54.893 54.840 -0.169 0.000 0.820 44 L CB 0.309 42.330 42.059 -0.064 0.000 0.992 44 L HN 0.764 nan 8.230 nan 0.000 0.466 45 A N -1.261 121.510 122.820 -0.081 0.000 2.544 45 A HA 0.600 4.920 4.320 -0.001 0.000 0.291 45 A C -1.190 176.378 177.584 -0.027 0.000 1.055 45 A CA -0.295 51.735 52.037 -0.012 0.000 0.651 45 A CB 1.502 20.599 19.000 0.163 0.000 1.296 45 A HN -0.183 nan 8.150 nan 0.000 0.431 46 S N -0.040 115.549 115.700 -0.185 0.000 2.614 46 S HA 0.646 5.116 4.470 -0.001 0.000 0.259 46 S C -1.835 172.486 174.600 -0.465 0.000 1.118 46 S CA -0.270 57.832 58.200 -0.164 0.000 1.065 46 S CB 0.190 63.318 63.200 -0.121 0.000 1.121 46 S HN 0.892 nan 8.310 nan 0.000 0.458 47 H N 2.438 121.592 119.070 0.140 0.000 2.856 47 H HA 0.657 5.213 4.556 -0.001 0.000 0.355 47 H C 0.351 175.802 175.328 0.205 0.000 1.079 47 H CA -0.611 55.527 56.048 0.150 0.000 1.240 47 H CB 1.317 31.169 29.762 0.151 0.000 1.701 47 H HN 0.733 nan 8.280 nan 0.000 0.527 48 R N 0.612 121.242 120.500 0.216 0.000 3.815 48 R HA -0.217 4.123 4.340 -0.001 0.000 0.470 48 R C 0.859 177.133 176.300 -0.043 0.000 0.241 48 R CA 1.701 57.866 56.100 0.108 0.000 1.481 48 R CB -0.641 29.785 30.300 0.210 0.000 0.988 48 R HN 0.864 nan 8.270 nan 0.000 0.570 49 E N 1.930 121.943 120.200 -0.312 0.000 2.476 49 E HA 0.019 4.369 4.350 -0.001 0.000 0.191 49 E C -0.193 176.148 176.600 -0.431 0.000 1.064 49 E CA 0.611 56.775 56.400 -0.394 0.000 0.866 49 E CB 0.083 29.496 29.700 -0.477 0.000 0.952 49 E HN 0.340 nan 8.360 nan 0.000 0.492 50 F N 1.623 121.629 119.950 0.093 0.000 2.313 50 F HA 0.300 4.827 4.527 -0.001 0.000 0.369 50 F C 0.219 176.087 175.800 0.114 0.000 1.109 50 F CA -0.584 57.482 58.000 0.109 0.000 1.132 50 F CB 1.466 40.548 39.000 0.137 0.000 1.291 50 F HN -0.317 nan 8.300 nan 0.000 0.496 51 T N 2.057 116.755 114.554 0.240 0.000 2.770 51 T HA 0.438 4.788 4.350 -0.001 0.000 0.283 51 T C -0.112 174.747 174.700 0.265 0.000 0.988 51 T CA -0.522 61.708 62.100 0.217 0.000 0.957 51 T CB 1.193 70.175 68.868 0.189 0.000 0.930 51 T HN 0.389 nan 8.240 nan 0.000 0.443 52 T N 3.445 118.145 114.554 0.244 0.000 2.824 52 T HA 0.524 4.874 4.350 -0.001 0.000 0.282 52 T C -1.115 173.725 174.700 0.233 0.000 0.993 52 T CA -0.607 61.637 62.100 0.239 0.000 0.967 52 T CB 0.832 69.797 68.868 0.162 0.000 0.960 52 T HN 0.460 nan 8.240 nan 0.000 0.441 53 W N 1.650 122.972 121.300 0.037 0.000 2.799 53 W HA 0.702 5.362 4.660 -0.000 0.000 0.349 53 W C 0.121 176.649 176.519 0.015 0.000 1.100 53 W CA -1.046 56.312 57.345 0.021 0.000 1.174 53 W CB 1.393 30.862 29.460 0.014 0.000 1.427 53 W HN 0.401 nan 8.180 nan 0.000 0.547 54 R N 1.460 122.101 120.500 0.234 0.000 2.670 54 R HA 0.883 5.223 4.340 -0.001 0.000 0.289 54 R C -0.958 175.440 176.300 0.163 0.000 0.965 54 R CA -0.458 55.726 56.100 0.139 0.000 0.899 54 R CB 1.645 31.981 30.300 0.060 0.000 1.173 54 R HN 0.623 nan 8.270 nan 0.000 0.456 55 A N 2.307 125.193 122.820 0.110 0.000 2.567 55 A HA 0.468 4.787 4.320 -0.001 0.000 0.289 55 A C -1.637 175.977 177.584 0.050 0.000 1.177 55 A CA -0.717 51.376 52.037 0.093 0.000 0.694 55 A CB 1.865 20.919 19.000 0.090 0.000 1.292 55 A HN 0.730 nan 8.150 nan 0.000 0.425 56 E N -0.244 119.979 120.200 0.039 0.000 2.210 56 E HA 0.563 4.912 4.350 -0.001 0.000 0.266 56 E C -2.134 174.475 176.600 0.014 0.000 0.883 56 E CA -0.598 55.816 56.400 0.022 0.000 0.761 56 E CB 1.673 31.385 29.700 0.020 0.000 1.156 56 E HN 0.487 nan 8.360 nan 0.000 0.412 57 L N 4.924 126.150 121.223 0.006 0.000 2.372 57 L HA 0.331 4.670 4.340 -0.001 0.000 0.273 57 L C -1.057 175.812 176.870 -0.002 0.000 0.989 57 L CA -0.057 54.783 54.840 0.000 0.000 0.841 57 L CB 1.211 43.268 42.059 -0.004 0.000 1.225 57 L HN 0.641 nan 8.230 nan 0.000 0.414 58 D N 4.545 124.944 120.400 -0.001 0.000 2.708 58 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 58 D C 1.124 177.423 176.300 -0.001 0.000 1.146 58 D CA 1.470 55.469 54.000 -0.002 0.000 0.662 58 D CB -0.952 39.846 40.800 -0.004 0.000 1.059 58 D HN 1.204 nan 8.370 nan 0.000 0.428 59 G N -1.074 107.727 108.800 0.001 0.000 2.179 59 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 59 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 59 G C 0.258 175.158 174.900 0.001 0.000 0.977 59 G CA 0.664 45.765 45.100 0.002 0.000 0.641 59 G HN 0.345 nan 8.290 nan 0.000 0.533 60 K N 1.314 121.713 120.400 -0.001 0.000 2.206 60 K HA 0.459 4.778 4.320 -0.001 0.000 0.264 60 K C -2.506 174.093 176.600 -0.002 0.000 0.967 60 K CA -2.092 54.193 56.287 -0.004 0.000 0.844 60 K CB 2.447 34.943 32.500 -0.008 0.000 1.099 60 K HN 0.139 nan 8.250 nan 0.000 0.441 61 P HA 0.111 nan 4.420 nan 0.000 0.271 61 P C -0.471 176.826 177.300 -0.005 0.000 1.220 61 P CA -0.240 62.861 63.100 0.002 0.000 0.768 61 P CB 0.836 32.536 31.700 0.001 0.000 0.848 62 V N 4.775 124.692 119.914 0.004 0.000 2.876 62 V HA 0.395 4.514 4.120 -0.001 0.000 0.312 62 V C 0.220 176.323 176.094 0.015 0.000 1.085 62 V CA -0.839 61.458 62.300 -0.005 0.000 0.945 62 V CB 2.472 34.292 31.823 -0.005 0.000 1.017 62 V HN 0.411 nan 8.190 nan 0.000 0.428 63 I N 3.367 123.936 120.570 -0.001 0.000 2.460 63 I HA 0.567 4.736 4.170 -0.001 0.000 0.298 63 I C -0.428 175.717 176.117 0.046 0.000 0.989 63 I CA -0.607 60.712 61.300 0.031 0.000 1.173 63 I CB 1.980 39.986 38.000 0.010 0.000 1.338 63 I HN 0.259 nan 8.210 nan 0.000 0.456 64 V N 4.888 124.862 119.914 0.099 0.000 2.443 64 V HA 0.396 4.515 4.120 -0.001 0.000 0.293 64 V C -0.599 175.583 176.094 0.146 0.000 1.021 64 V CA -0.495 61.864 62.300 0.099 0.000 0.848 64 V CB 2.093 33.962 31.823 0.078 0.000 0.998 64 V HN 0.902 nan 8.190 nan 0.000 0.424 65 C N 5.235 124.620 119.300 0.142 0.000 2.516 65 C HA 0.692 5.151 4.460 -0.001 0.000 0.338 65 C C 0.537 175.636 174.990 0.183 0.000 1.132 65 C CA -0.427 58.701 59.018 0.184 0.000 1.310 65 C CB 0.984 28.840 27.740 0.194 0.000 1.898 65 C HN 1.036 nan 8.230 nan 0.000 0.452 66 S N 3.530 119.337 115.700 0.180 0.000 2.564 66 S HA 0.304 4.773 4.470 -0.001 0.000 0.278 66 S C 0.993 175.703 174.600 0.184 0.000 1.333 66 S CA 0.453 58.731 58.200 0.131 0.000 1.048 66 S CB 1.275 64.519 63.200 0.073 0.000 0.900 66 S HN 1.070 nan 8.310 nan 0.000 0.505 67 T N -0.658 113.967 114.554 0.118 0.000 3.037 67 T HA 0.512 4.862 4.350 -0.001 0.000 0.252 67 T C 1.191 175.879 174.700 -0.020 0.000 1.073 67 T CA 0.319 62.504 62.100 0.141 0.000 1.091 67 T CB -0.917 68.012 68.868 0.101 0.000 0.935 67 T HN 1.976 nan 8.240 nan 0.000 0.488 68 G N 1.392 110.143 108.800 -0.082 0.000 2.796 68 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.571 68 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.571 68 G C -0.635 174.222 174.900 -0.072 0.000 1.370 68 G CA -0.550 44.465 45.100 -0.142 0.000 0.856 68 G HN 0.627 nan 8.290 nan 0.000 0.538 69 I N 2.002 122.528 120.570 -0.072 0.000 2.416 69 I HA 0.514 4.684 4.170 -0.001 0.000 0.288 69 I C 1.108 177.208 176.117 -0.028 0.000 1.051 69 I CA 1.023 62.298 61.300 -0.041 0.000 1.375 69 I CB 0.643 38.616 38.000 -0.046 0.000 1.407 69 I HN 2.006 nan 8.210 nan 0.000 0.516 70 G N 3.874 112.668 108.800 -0.011 0.000 2.697 70 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.686 70 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.686 70 G C 0.539 175.436 174.900 -0.005 0.000 1.179 70 G CA -0.489 44.607 45.100 -0.007 0.000 0.765 70 G HN 0.943 nan 8.290 nan 0.000 0.649 71 G N 0.941 109.736 108.800 -0.008 0.000 2.442 71 G HA2 0.032 3.992 3.960 -0.001 0.000 0.219 71 G HA3 0.032 3.992 3.960 -0.001 0.000 0.219 71 G C 0.115 175.014 174.900 -0.001 0.000 1.141 71 G CA 2.095 47.189 45.100 -0.011 0.000 0.763 71 G HN 0.675 nan 8.290 nan 0.000 0.554 72 P HA -0.136 nan 4.420 nan 0.000 0.213 72 P C 2.502 179.828 177.300 0.043 0.000 1.170 72 P CA 2.478 65.579 63.100 0.002 0.000 0.898 72 P CB -0.264 31.431 31.700 -0.008 0.000 0.787 73 S N -1.935 113.798 115.700 0.056 0.000 2.399 73 S HA -0.136 4.333 4.470 -0.001 0.000 0.231 73 S C 1.949 176.679 174.600 0.217 0.000 1.022 73 S CA 1.888 60.179 58.200 0.151 0.000 0.983 73 S CB -1.987 61.213 63.200 -0.000 0.000 0.803 73 S HN 0.101 nan 8.310 nan 0.000 0.480 74 T N 3.015 117.628 114.554 0.099 0.000 2.708 74 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 74 T C 2.359 177.068 174.700 0.016 0.000 1.037 74 T CA 1.834 63.974 62.100 0.066 0.000 1.146 74 T CB -0.730 68.139 68.868 0.002 0.000 0.865 74 T HN 0.799 nan 8.240 nan 0.000 0.435 75 S N 1.255 116.962 115.700 0.011 0.000 2.399 75 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 75 S C 2.072 176.684 174.600 0.020 0.000 1.022 75 S CA 0.784 58.991 58.200 0.011 0.000 0.983 75 S CB -0.745 62.554 63.200 0.166 0.000 0.803 75 S HN 0.489 nan 8.310 nan 0.000 0.480 76 I N 2.065 122.642 120.570 0.012 0.000 2.202 76 I HA -0.105 4.064 4.170 -0.001 0.000 0.242 76 I C 3.113 179.148 176.117 -0.137 0.000 1.091 76 I CA 1.101 62.347 61.300 -0.089 0.000 1.368 76 I CB -0.702 37.163 38.000 -0.224 0.000 1.058 76 I HN 0.429 nan 8.210 nan 0.000 0.410 77 A N 0.401 123.173 122.820 -0.080 0.000 1.883 77 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 77 A C 2.414 180.003 177.584 0.008 0.000 1.186 77 A CA 1.830 53.833 52.037 -0.055 0.000 0.624 77 A CB -0.983 18.132 19.000 0.193 0.000 0.822 77 A HN 0.244 nan 8.150 nan 0.000 0.444 78 V N 0.147 120.020 119.914 -0.068 0.000 2.295 78 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 78 V C 2.643 178.667 176.094 -0.118 0.000 1.049 78 V CA 2.482 64.629 62.300 -0.254 0.000 1.024 78 V CB -0.758 30.723 31.823 -0.570 0.000 0.648 78 V HN 0.776 nan 8.190 nan 0.000 0.447 79 E N 0.941 121.095 120.200 -0.076 0.000 2.038 79 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 79 E C 2.074 178.703 176.600 0.048 0.000 1.000 79 E CA 2.111 58.514 56.400 0.006 0.000 0.803 79 E CB -0.356 29.375 29.700 0.052 0.000 0.750 79 E HN 0.670 nan 8.360 nan 0.000 0.448 80 E N -0.174 120.045 120.200 0.032 0.000 2.106 80 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 80 E C 2.257 178.900 176.600 0.071 0.000 0.984 80 E CA 0.986 57.412 56.400 0.042 0.000 0.806 80 E CB -0.125 29.577 29.700 0.004 0.000 0.750 80 E HN 0.319 nan 8.360 nan 0.000 0.458 81 L N 0.439 121.734 121.223 0.120 0.000 2.093 81 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 81 L C 2.545 179.530 176.870 0.191 0.000 1.085 81 L CA 0.847 55.791 54.840 0.172 0.000 0.755 81 L CB -0.373 41.871 42.059 0.309 0.000 0.904 81 L HN 0.143 nan 8.230 nan 0.000 0.435 82 A N -0.603 122.373 122.820 0.260 0.000 1.933 82 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 82 A C 2.178 179.832 177.584 0.116 0.000 1.175 82 A CA 1.332 53.504 52.037 0.225 0.000 0.628 82 A CB -0.418 18.699 19.000 0.196 0.000 0.814 82 A HN 0.452 nan 8.150 nan 0.000 0.444 83 Q N -0.762 119.093 119.800 0.091 0.000 2.291 83 Q HA -0.011 4.329 4.340 -0.001 0.000 0.206 83 Q C 1.303 177.333 176.000 0.050 0.000 0.976 83 Q CA 0.906 56.747 55.803 0.062 0.000 0.875 83 Q CB -0.186 28.585 28.738 0.055 0.000 0.927 83 Q HN 0.682 nan 8.270 nan 0.000 0.450 84 L N -1.738 119.517 121.223 0.053 0.000 2.607 84 L HA 0.232 4.572 4.340 -0.001 0.000 0.228 84 L C 1.120 178.004 176.870 0.024 0.000 1.123 84 L CA 0.408 55.268 54.840 0.034 0.000 0.890 84 L CB 0.508 42.585 42.059 0.031 0.000 1.103 84 L HN 0.354 nan 8.230 nan 0.000 0.468 85 G N -0.144 108.675 108.800 0.032 0.000 2.231 85 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.206 85 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.206 85 G C 0.275 175.170 174.900 -0.009 0.000 0.996 85 G CA -0.669 44.440 45.100 0.014 0.000 0.645 85 G HN 0.054 nan 8.290 nan 0.000 0.498 86 I N 1.517 122.071 120.570 -0.027 0.000 2.618 86 I HA 0.253 4.423 4.170 -0.001 0.000 0.284 86 I C 1.361 177.413 176.117 -0.108 0.000 1.146 86 I CA 0.457 61.655 61.300 -0.169 0.000 1.425 86 I CB 0.901 38.692 38.000 -0.349 0.000 1.383 86 I HN 0.133 nan 8.210 nan 0.000 0.562 87 R N 3.087 123.494 120.500 -0.154 0.000 2.469 87 R HA 0.189 4.529 4.340 -0.001 0.000 0.250 87 R C -0.140 176.160 176.300 0.001 0.000 0.909 87 R CA 0.235 56.337 56.100 0.004 0.000 1.050 87 R CB 0.539 30.848 30.300 0.014 0.000 1.256 87 R HN 0.528 nan 8.270 nan 0.000 0.550 88 T N 1.352 115.771 114.554 -0.225 0.000 2.841 88 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 88 T C -1.023 173.462 174.700 -0.358 0.000 0.991 88 T CA -0.282 61.744 62.100 -0.124 0.000 0.966 88 T CB 1.239 70.058 68.868 -0.081 0.000 0.962 88 T HN -0.178 nan 8.240 nan 0.000 0.438 89 F N 2.561 122.511 119.950 0.000 0.000 2.518 89 F HA 0.586 5.112 4.527 -0.001 0.000 0.323 89 F C -0.335 175.465 175.800 -0.001 0.000 1.129 89 F CA -1.163 56.837 58.000 0.000 0.000 0.920 89 F CB 1.396 40.393 39.000 -0.006 0.000 1.160 89 F HN 0.224 nan 8.300 nan 0.000 0.440 90 L N 4.110 125.417 121.223 0.139 0.000 2.316 90 L HA 0.539 4.878 4.340 -0.001 0.000 0.280 90 L C -0.116 176.805 176.870 0.084 0.000 1.006 90 L CA -0.694 54.196 54.840 0.084 0.000 0.836 90 L CB 1.816 43.896 42.059 0.034 0.000 1.221 90 L HN 0.610 nan 8.230 nan 0.000 0.418 91 R N 4.179 124.724 120.500 0.074 0.000 2.357 91 R HA 0.530 4.870 4.340 -0.001 0.000 0.296 91 R C -1.017 175.306 176.300 0.037 0.000 1.052 91 R CA -0.470 55.665 56.100 0.059 0.000 0.988 91 R CB 1.372 31.700 30.300 0.046 0.000 1.025 91 R HN 0.518 nan 8.270 nan 0.000 0.469 92 I N 4.318 124.907 120.570 0.032 0.000 2.447 92 I HA 0.566 4.736 4.170 -0.001 0.000 0.287 92 I C -0.831 175.297 176.117 0.018 0.000 1.023 92 I CA -0.059 61.253 61.300 0.021 0.000 1.083 92 I CB 1.198 39.206 38.000 0.013 0.000 1.245 92 I HN 0.903 nan 8.210 nan 0.000 0.434 93 G N 5.094 113.905 108.800 0.018 0.000 2.911 93 G HA2 0.688 4.648 3.960 -0.001 0.000 0.299 93 G HA3 0.688 4.648 3.960 -0.001 0.000 0.299 93 G C -0.990 173.922 174.900 0.020 0.000 1.283 93 G CA -0.251 44.860 45.100 0.018 0.000 0.805 93 G HN 0.598 nan 8.290 nan 0.000 0.548 94 T N -2.842 111.727 114.554 0.025 0.000 2.932 94 T HA 0.756 5.106 4.350 -0.001 0.000 0.289 94 T C -0.416 174.309 174.700 0.042 0.000 1.039 94 T CA -0.561 61.559 62.100 0.032 0.000 1.024 94 T CB 2.049 70.937 68.868 0.033 0.000 1.090 94 T HN 0.972 nan 8.240 nan 0.000 0.496 95 T N -0.685 113.895 114.554 0.042 0.000 2.802 95 T HA 0.644 4.994 4.350 -0.001 0.000 0.311 95 T C -0.892 173.831 174.700 0.037 0.000 1.405 95 T CA -0.415 61.710 62.100 0.042 0.000 1.016 95 T CB 1.345 70.229 68.868 0.027 0.000 1.352 95 T HN 1.191 nan 8.240 nan 0.000 0.498 96 G N 1.480 110.304 108.800 0.039 0.000 2.437 96 G HA2 0.666 4.626 3.960 -0.001 0.000 0.315 96 G HA3 0.666 4.626 3.960 -0.001 0.000 0.315 96 G C -0.019 174.892 174.900 0.017 0.000 1.210 96 G CA -0.133 44.986 45.100 0.031 0.000 0.943 96 G HN 0.970 nan 8.290 nan 0.000 0.471 97 A N 2.179 124.986 122.820 -0.020 0.000 2.351 97 A HA 0.598 4.918 4.320 -0.001 0.000 0.257 97 A C 1.005 178.546 177.584 -0.072 0.000 1.087 97 A CA -0.408 51.584 52.037 -0.075 0.000 0.798 97 A CB 0.281 19.214 19.000 -0.111 0.000 1.033 97 A HN 1.324 nan 8.150 nan 0.000 0.488 98 I N -2.553 117.946 120.570 -0.118 0.000 4.102 98 I HA 0.287 4.456 4.170 -0.001 0.000 0.325 98 I C -0.366 175.693 176.117 -0.097 0.000 1.471 98 I CA -0.334 60.914 61.300 -0.087 0.000 1.133 98 I CB 0.257 38.185 38.000 -0.120 0.000 1.184 98 I HN 0.292 nan 8.210 nan 0.000 0.451 99 Q N 1.773 121.471 119.800 -0.170 0.000 2.312 99 Q HA 0.428 4.767 4.340 -0.001 0.000 0.263 99 Q C -2.065 173.800 176.000 -0.225 0.000 0.995 99 Q CA -1.927 53.754 55.803 -0.203 0.000 0.853 99 Q CB 2.253 30.767 28.738 -0.373 0.000 1.300 99 Q HN -0.046 nan 8.270 nan 0.000 0.448 100 P HA -0.159 nan 4.420 nan 0.000 0.218 100 P C 0.700 177.969 177.300 -0.052 0.000 1.149 100 P CA 1.470 64.540 63.100 -0.049 0.000 0.817 100 P CB 0.141 31.850 31.700 0.015 0.000 0.785 101 H N -2.429 116.604 119.070 -0.062 0.000 2.555 101 H HA 0.179 4.735 4.556 -0.001 0.000 0.269 101 H C 0.521 175.790 175.328 -0.098 0.000 0.988 101 H CA -0.053 55.961 56.048 -0.056 0.000 1.178 101 H CB -0.940 28.794 29.762 -0.045 0.000 1.373 101 H HN 0.073 nan 8.280 nan 0.000 0.588 102 I N 1.791 122.030 120.570 -0.552 0.000 2.353 102 I HA 0.192 4.362 4.170 -0.001 0.000 0.293 102 I C -0.431 175.600 176.117 -0.144 0.000 0.992 102 I CA -0.457 60.578 61.300 -0.441 0.000 1.268 102 I CB 1.357 38.994 38.000 -0.604 0.000 1.387 102 I HN 0.320 nan 8.210 nan 0.000 0.478 103 N N 3.838 122.532 118.700 -0.011 0.000 2.443 103 N HA 0.417 5.157 4.740 -0.001 0.000 0.293 103 N C -0.877 174.642 175.510 0.016 0.000 1.159 103 N CA -0.805 52.250 53.050 0.008 0.000 0.904 103 N CB 2.077 40.586 38.487 0.036 0.000 1.214 103 N HN 0.197 nan 8.380 nan 0.000 0.513 104 V N 1.192 121.114 119.914 0.012 0.000 2.673 104 V HA 0.214 4.333 4.120 -0.001 0.000 0.303 104 V C 1.399 177.510 176.094 0.028 0.000 1.046 104 V CA 1.595 63.907 62.300 0.019 0.000 1.126 104 V CB 0.237 32.072 31.823 0.019 0.000 0.934 104 V HN 1.088 nan 8.190 nan 0.000 0.487 105 G N 3.732 112.552 108.800 0.034 0.000 2.254 105 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.225 105 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.225 105 G C -0.021 174.897 174.900 0.031 0.000 1.003 105 G CA 0.018 45.141 45.100 0.038 0.000 0.622 105 G HN 0.665 nan 8.290 nan 0.000 0.507 106 D N 0.526 120.951 120.400 0.043 0.000 2.368 106 D HA 0.471 5.111 4.640 -0.001 0.000 0.240 106 D C 0.877 177.210 176.300 0.054 0.000 1.169 106 D CA 0.717 54.751 54.000 0.057 0.000 0.906 106 D CB 1.659 42.553 40.800 0.157 0.000 1.187 106 D HN 0.981 nan 8.370 nan 0.000 0.435 107 V N -0.826 119.109 119.914 0.036 0.000 2.459 107 V HA 0.586 4.705 4.120 -0.001 0.000 0.295 107 V C -0.436 175.688 176.094 0.051 0.000 1.029 107 V CA -0.863 61.456 62.300 0.032 0.000 0.874 107 V CB 1.186 33.012 31.823 0.005 0.000 0.985 107 V HN 0.300 nan 8.190 nan 0.000 0.438 108 L N 4.931 126.186 121.223 0.052 0.000 2.313 108 L HA 0.681 5.020 4.340 -0.001 0.000 0.283 108 L C -0.608 176.282 176.870 0.034 0.000 1.013 108 L CA -0.834 54.042 54.840 0.061 0.000 0.816 108 L CB 2.029 44.117 42.059 0.049 0.000 1.236 108 L HN 0.495 nan 8.230 nan 0.000 0.419 109 V N 1.729 121.662 119.914 0.033 0.000 2.370 109 V HA 0.285 4.405 4.120 -0.001 0.000 0.283 109 V C 0.273 176.378 176.094 0.018 0.000 1.023 109 V CA -0.416 61.894 62.300 0.016 0.000 0.857 109 V CB 1.717 33.542 31.823 0.003 0.000 0.985 109 V HN 0.744 nan 8.190 nan 0.000 0.443 110 T N 3.524 118.085 114.554 0.011 0.000 2.749 110 T HA 0.189 4.539 4.350 -0.001 0.000 0.295 110 T C 1.342 176.049 174.700 0.013 0.000 0.936 110 T CA 0.206 62.310 62.100 0.007 0.000 1.060 110 T CB 1.148 70.015 68.868 -0.001 0.000 0.904 110 T HN 0.962 nan 8.240 nan 0.000 0.500 111 T N 0.700 115.264 114.554 0.017 0.000 2.937 111 T HA 0.480 4.830 4.350 -0.001 0.000 0.260 111 T C 0.735 175.450 174.700 0.025 0.000 1.051 111 T CA 0.266 62.384 62.100 0.030 0.000 1.141 111 T CB 0.176 69.067 68.868 0.038 0.000 0.879 111 T HN 0.758 nan 8.240 nan 0.000 0.459 112 A N -0.007 122.818 122.820 0.007 0.000 2.601 112 A HA 0.692 5.012 4.320 -0.001 0.000 0.291 112 A C -1.078 176.492 177.584 -0.023 0.000 1.075 112 A CA -0.853 51.184 52.037 -0.000 0.000 0.671 112 A CB 1.302 20.300 19.000 -0.003 0.000 1.277 112 A HN 0.223 nan 8.150 nan 0.000 0.417 113 S N -0.483 115.201 115.700 -0.026 0.000 2.542 113 S HA 0.619 5.089 4.470 -0.001 0.000 0.293 113 S C -0.531 174.021 174.600 -0.081 0.000 1.089 113 S CA -0.569 57.596 58.200 -0.059 0.000 0.961 113 S CB 1.749 64.924 63.200 -0.042 0.000 1.062 113 S HN 0.885 nan 8.310 nan 0.000 0.483 114 V N 2.932 122.746 119.914 -0.167 0.000 2.508 114 V HA 0.225 4.344 4.120 -0.001 0.000 0.281 114 V C 0.505 176.522 176.094 -0.128 0.000 1.041 114 V CA -0.182 61.982 62.300 -0.226 0.000 1.016 114 V CB 0.169 31.651 31.823 -0.568 0.000 0.984 114 V HN 0.696 nan 8.190 nan 0.000 0.478 115 R N 5.449 125.928 120.500 -0.034 0.000 2.612 115 R HA 0.304 4.644 4.340 -0.001 0.000 0.273 115 R C 0.020 176.370 176.300 0.083 0.000 1.376 115 R CA -0.091 56.027 56.100 0.031 0.000 1.171 115 R CB 0.010 30.351 30.300 0.068 0.000 1.151 115 R HN 0.662 nan 8.270 nan 0.000 0.560 116 L N 2.291 123.568 121.223 0.090 0.000 2.912 116 L HA 0.147 4.487 4.340 -0.001 0.000 0.240 116 L C 0.212 177.172 176.870 0.150 0.000 1.262 116 L CA -0.270 54.693 54.840 0.205 0.000 1.058 116 L CB -0.619 41.601 42.059 0.268 0.000 1.383 116 L HN 0.522 nan 8.230 nan 0.000 0.512 117 D N -1.337 119.123 120.400 0.099 0.000 2.467 117 D HA 0.318 4.957 4.640 -0.001 0.000 0.245 117 D C 0.701 177.038 176.300 0.062 0.000 1.038 117 D CA -0.404 53.634 54.000 0.063 0.000 1.038 117 D CB 2.030 42.850 40.800 0.033 0.000 1.278 117 D HN -0.066 nan 8.370 nan 0.000 0.564 118 G N -1.086 107.727 108.800 0.022 0.000 2.743 118 G HA2 0.234 4.194 3.960 -0.001 0.000 0.206 118 G HA3 0.234 4.194 3.960 -0.001 0.000 0.206 118 G C 1.284 176.129 174.900 -0.091 0.000 1.115 118 G CA 0.599 45.703 45.100 0.007 0.000 0.782 118 G HN 0.614 nan 8.290 nan 0.000 0.524 119 A N 1.873 124.605 122.820 -0.146 0.000 1.933 119 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 119 A C 2.699 180.352 177.584 0.116 0.000 1.175 119 A CA 2.494 54.417 52.037 -0.190 0.000 0.628 119 A CB -0.778 18.190 19.000 -0.053 0.000 0.814 119 A HN 0.743 nan 8.150 nan 0.000 0.444 120 S N 0.319 116.099 115.700 0.134 0.000 2.402 120 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 120 S C 1.727 176.471 174.600 0.240 0.000 1.030 120 S CA 1.587 59.908 58.200 0.200 0.000 1.003 120 S CB -0.806 62.459 63.200 0.109 0.000 0.813 120 S HN 0.460 nan 8.310 nan 0.000 0.477 121 L N 0.684 122.024 121.223 0.194 0.000 2.362 121 L HA -0.000 4.339 4.340 -0.001 0.000 0.219 121 L C 2.259 179.248 176.870 0.197 0.000 1.134 121 L CA 1.093 56.046 54.840 0.188 0.000 0.807 121 L CB -0.697 41.474 42.059 0.187 0.000 0.927 121 L HN 0.506 nan 8.230 nan 0.000 0.447 122 H N -1.818 117.219 119.070 -0.055 0.000 2.547 122 H HA 0.033 4.588 4.556 -0.001 0.000 0.266 122 H C 1.161 176.129 175.328 -0.600 0.000 0.988 122 H CA 0.364 56.227 56.048 -0.308 0.000 1.147 122 H CB 0.429 29.957 29.762 -0.391 0.000 1.365 122 H HN 0.337 nan 8.280 nan 0.000 0.589 123 F N -0.379 119.589 119.950 0.029 0.000 2.699 123 F HA 0.434 4.961 4.527 -0.001 0.000 0.295 123 F C 0.783 176.491 175.800 -0.152 0.000 1.052 123 F CA -0.027 57.930 58.000 -0.071 0.000 1.239 123 F CB 1.075 40.013 39.000 -0.103 0.000 1.018 123 F HN -0.036 nan 8.300 nan 0.000 0.627 124 A N 0.475 123.314 122.820 0.032 0.000 2.589 124 A HA 0.610 4.929 4.320 -0.001 0.000 0.296 124 A C -2.811 174.801 177.584 0.046 0.000 1.062 124 A CA -1.380 50.614 52.037 -0.073 0.000 0.686 124 A CB 0.652 19.414 19.000 -0.396 0.000 1.282 124 A HN -0.170 nan 8.150 nan 0.000 0.404 125 P HA 0.099 nan 4.420 nan 0.000 0.271 125 P C 0.876 178.260 177.300 0.141 0.000 1.233 125 P CA -0.277 62.880 63.100 0.094 0.000 0.789 125 P CB 0.668 32.419 31.700 0.084 0.000 0.951 126 L N 1.743 123.036 121.223 0.117 0.000 2.081 126 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 126 L C 2.352 179.302 176.870 0.134 0.000 1.080 126 L CA 2.004 56.918 54.840 0.123 0.000 0.754 126 L CB -1.343 40.775 42.059 0.099 0.000 0.893 126 L HN 0.484 nan 8.230 nan 0.000 0.433 127 E N -1.031 119.243 120.200 0.124 0.000 2.265 127 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 127 E C 0.864 177.533 176.600 0.115 0.000 0.996 127 E CA 0.220 56.681 56.400 0.102 0.000 0.832 127 E CB -0.873 28.875 29.700 0.081 0.000 0.756 127 E HN 0.415 nan 8.360 nan 0.000 0.491 128 F N 4.322 124.295 119.950 0.038 0.000 2.484 128 F HA 0.190 4.717 4.527 -0.001 0.000 0.360 128 F C -1.963 173.856 175.800 0.032 0.000 1.101 128 F CA -2.497 55.524 58.000 0.036 0.000 1.251 128 F CB 0.647 39.674 39.000 0.045 0.000 1.132 128 F HN -0.152 nan 8.300 nan 0.000 0.570 129 P HA 0.170 nan 4.420 nan 0.000 0.281 129 P C -1.331 176.024 177.300 0.090 0.000 1.252 129 P CA -0.423 62.617 63.100 -0.100 0.000 0.778 129 P CB 1.331 32.901 31.700 -0.218 0.000 0.895 130 A N 4.115 127.000 122.820 0.108 0.000 3.091 130 A HA 0.274 4.593 4.320 -0.001 0.000 0.264 130 A C 0.280 177.901 177.584 0.062 0.000 1.673 130 A CA -0.410 51.696 52.037 0.116 0.000 1.362 130 A CB -0.856 18.186 19.000 0.070 0.000 1.137 130 A HN 0.473 nan 8.150 nan 0.000 0.617 131 V N 1.529 121.481 119.914 0.064 0.000 2.617 131 V HA 0.701 4.821 4.120 -0.001 0.000 0.298 131 V C 0.643 176.774 176.094 0.061 0.000 1.048 131 V CA -0.161 62.163 62.300 0.040 0.000 0.964 131 V CB 1.410 33.238 31.823 0.010 0.000 1.004 131 V HN 0.873 nan 8.190 nan 0.000 0.466 132 A N 4.148 127.001 122.820 0.055 0.000 2.304 132 A HA 0.431 4.751 4.320 -0.001 0.000 0.271 132 A C 0.000 177.635 177.584 0.085 0.000 1.091 132 A CA -0.300 51.772 52.037 0.059 0.000 0.812 132 A CB 0.272 19.297 19.000 0.043 0.000 1.056 132 A HN 1.031 nan 8.150 nan 0.000 0.489 133 D N 0.061 120.511 120.400 0.084 0.000 2.443 133 D HA 0.064 4.704 4.640 -0.001 0.000 0.239 133 D C 0.665 177.041 176.300 0.126 0.000 1.136 133 D CA 0.130 54.195 54.000 0.109 0.000 0.879 133 D CB 0.149 41.002 40.800 0.089 0.000 1.195 133 D HN 0.404 nan 8.370 nan 0.000 0.443 134 F N 2.534 122.496 119.950 0.020 0.000 2.171 134 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 134 F C 1.847 177.656 175.800 0.014 0.000 1.090 134 F CA 1.285 59.294 58.000 0.014 0.000 1.293 134 F CB 0.175 39.181 39.000 0.010 0.000 1.013 134 F HN 0.530 nan 8.300 nan 0.000 0.486 135 E N -0.486 119.693 120.200 -0.035 0.000 2.072 135 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 135 E C 2.321 178.834 176.600 -0.146 0.000 0.985 135 E CA 1.488 57.811 56.400 -0.128 0.000 0.801 135 E CB -0.466 29.236 29.700 0.005 0.000 0.750 135 E HN 0.454 nan 8.360 nan 0.000 0.452 136 C N 0.541 119.798 119.300 -0.071 0.000 2.453 136 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 136 C C 2.892 177.829 174.990 -0.088 0.000 1.262 136 C CA 1.012 59.998 59.018 -0.053 0.000 1.718 136 C CB -0.950 26.790 27.740 -0.001 0.000 2.031 136 C HN 0.497 nan 8.230 nan 0.000 0.480 137 T N 0.859 115.348 114.554 -0.109 0.000 2.684 137 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 137 T C 1.815 176.405 174.700 -0.183 0.000 1.036 137 T CA 2.300 64.331 62.100 -0.115 0.000 1.148 137 T CB -0.617 68.198 68.868 -0.089 0.000 0.863 137 T HN 0.593 nan 8.240 nan 0.000 0.436 138 T N 2.035 116.382 114.554 -0.344 0.000 2.684 138 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 138 T C 2.384 176.973 174.700 -0.185 0.000 1.036 138 T CA 1.337 63.232 62.100 -0.343 0.000 1.148 138 T CB -0.667 67.875 68.868 -0.544 0.000 0.863 138 T HN 0.450 nan 8.240 nan 0.000 0.436 139 A N 1.078 123.806 122.820 -0.153 0.000 1.908 139 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 139 A C 2.337 179.880 177.584 -0.068 0.000 1.181 139 A CA 1.350 53.332 52.037 -0.091 0.000 0.627 139 A CB -0.905 18.053 19.000 -0.070 0.000 0.818 139 A HN 0.485 nan 8.150 nan 0.000 0.445 140 L N -0.697 120.487 121.223 -0.066 0.000 2.046 140 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 140 L C 2.556 179.398 176.870 -0.046 0.000 1.077 140 L CA 1.081 55.895 54.840 -0.044 0.000 0.747 140 L CB -0.516 41.523 42.059 -0.034 0.000 0.896 140 L HN 0.260 nan 8.230 nan 0.000 0.432 141 V N -0.090 119.787 119.914 -0.062 0.000 2.295 141 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 141 V C 2.366 178.429 176.094 -0.052 0.000 1.049 141 V CA 1.876 64.143 62.300 -0.056 0.000 1.024 141 V CB -0.499 31.286 31.823 -0.065 0.000 0.648 141 V HN 0.476 nan 8.190 nan 0.000 0.447 142 E N 0.456 120.622 120.200 -0.057 0.000 2.051 142 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 142 E C 2.352 178.930 176.600 -0.036 0.000 0.991 142 E CA 1.297 57.670 56.400 -0.046 0.000 0.799 142 E CB -0.395 29.276 29.700 -0.049 0.000 0.748 142 E HN 0.590 nan 8.360 nan 0.000 0.449 143 A N 1.764 124.563 122.820 -0.035 0.000 1.908 143 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 143 A C 2.440 180.011 177.584 -0.022 0.000 1.181 143 A CA 1.944 53.967 52.037 -0.025 0.000 0.627 143 A CB -0.756 18.231 19.000 -0.021 0.000 0.818 143 A HN 0.304 nan 8.150 nan 0.000 0.445 144 A N -0.605 122.198 122.820 -0.028 0.000 1.902 144 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 144 A C 2.068 179.628 177.584 -0.041 0.000 1.181 144 A CA 2.170 54.187 52.037 -0.033 0.000 0.623 144 A CB -0.392 18.584 19.000 -0.040 0.000 0.818 144 A HN 0.424 nan 8.150 nan 0.000 0.443 145 K N 0.614 120.990 120.400 -0.041 0.000 2.147 145 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 145 K C 2.324 178.905 176.600 -0.032 0.000 1.049 145 K CA 1.457 57.720 56.287 -0.040 0.000 0.936 145 K CB -0.333 32.145 32.500 -0.036 0.000 0.722 145 K HN 0.659 nan 8.250 nan 0.000 0.446 146 S N 0.759 116.444 115.700 -0.026 0.000 2.419 146 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 146 S C 1.672 176.263 174.600 -0.015 0.000 1.019 146 S CA 1.356 59.545 58.200 -0.018 0.000 0.982 146 S CB -0.658 62.534 63.200 -0.014 0.000 0.789 146 S HN 0.478 nan 8.310 nan 0.000 0.490 147 I N -3.242 117.317 120.570 -0.018 0.000 4.025 147 I HA 0.578 4.748 4.170 -0.001 0.000 0.336 147 I C 1.139 177.230 176.117 -0.043 0.000 1.390 147 I CA -0.082 61.209 61.300 -0.015 0.000 1.099 147 I CB -0.346 37.661 38.000 0.012 0.000 1.049 147 I HN 0.299 nan 8.210 nan 0.000 0.394 148 G N 2.181 110.951 108.800 -0.049 0.000 2.246 148 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.273 148 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.273 148 G C 0.304 175.147 174.900 -0.095 0.000 1.055 148 G CA 0.162 45.224 45.100 -0.063 0.000 0.851 148 G HN 0.926 nan 8.290 nan 0.000 0.500 149 A N -0.039 122.717 122.820 -0.107 0.000 2.354 149 A HA 0.727 5.047 4.320 -0.001 0.000 0.269 149 A C 0.892 178.403 177.584 -0.121 0.000 1.109 149 A CA 0.578 52.531 52.037 -0.139 0.000 0.800 149 A CB 0.504 19.426 19.000 -0.129 0.000 1.045 149 A HN 0.837 nan 8.150 nan 0.000 0.489 150 T N 3.168 117.648 114.554 -0.124 0.000 2.761 150 T HA 0.363 4.713 4.350 -0.001 0.000 0.287 150 T C 0.214 174.796 174.700 -0.197 0.000 0.931 150 T CA 0.702 62.715 62.100 -0.145 0.000 1.164 150 T CB -0.277 68.533 68.868 -0.096 0.000 0.876 150 T HN 0.650 nan 8.240 nan 0.000 0.534 151 T N 4.320 118.710 114.554 -0.274 0.000 2.887 151 T HA 0.426 4.776 4.350 -0.001 0.000 0.288 151 T C -0.647 173.792 174.700 -0.434 0.000 1.021 151 T CA -0.810 61.135 62.100 -0.258 0.000 1.000 151 T CB 1.100 69.893 68.868 -0.124 0.000 1.034 151 T HN 0.525 nan 8.240 nan 0.000 0.467 152 H N 0.743 119.823 119.070 0.016 0.000 2.589 152 H HA 0.554 5.109 4.556 -0.001 0.000 0.351 152 H C -1.053 174.287 175.328 0.020 0.000 1.074 152 H CA -0.483 55.587 56.048 0.036 0.000 1.203 152 H CB 1.864 31.656 29.762 0.050 0.000 1.558 152 H HN 0.270 nan 8.280 nan 0.000 0.522 153 V N 2.377 122.369 119.914 0.131 0.000 2.448 153 V HA 0.741 4.861 4.120 -0.001 0.000 0.295 153 V C 0.546 176.685 176.094 0.075 0.000 1.025 153 V CA -0.235 62.110 62.300 0.075 0.000 0.859 153 V CB 1.427 33.276 31.823 0.044 0.000 0.988 153 V HN 1.066 nan 8.190 nan 0.000 0.431 154 G N 3.064 111.894 108.800 0.050 0.000 2.356 154 G HA2 0.426 4.386 3.960 -0.001 0.000 0.281 154 G HA3 0.426 4.386 3.960 -0.001 0.000 0.281 154 G C -1.381 173.524 174.900 0.008 0.000 1.246 154 G CA -0.455 44.666 45.100 0.034 0.000 0.889 154 G HN 0.497 nan 8.290 nan 0.000 0.486 155 V N 0.665 120.573 119.914 -0.010 0.000 2.649 155 V HA 0.624 4.744 4.120 -0.001 0.000 0.292 155 V C 0.301 176.347 176.094 -0.081 0.000 1.055 155 V CA 0.019 62.293 62.300 -0.043 0.000 1.023 155 V CB 1.308 33.101 31.823 -0.049 0.000 0.992 155 V HN 0.767 nan 8.190 nan 0.000 0.480 156 T N 3.273 117.766 114.554 -0.102 0.000 2.841 156 T HA 0.634 4.984 4.350 -0.001 0.000 0.283 156 T C -0.144 174.439 174.700 -0.196 0.000 1.000 156 T CA -0.297 61.724 62.100 -0.132 0.000 0.977 156 T CB 1.648 70.472 68.868 -0.073 0.000 0.979 156 T HN 0.917 nan 8.240 nan 0.000 0.446 157 A N 2.332 124.988 122.820 -0.274 0.000 2.279 157 A HA 0.600 4.919 4.320 -0.001 0.000 0.306 157 A C 0.433 177.977 177.584 -0.067 0.000 1.300 157 A CA -0.430 51.411 52.037 -0.327 0.000 0.925 157 A CB 0.239 18.883 19.000 -0.594 0.000 1.152 157 A HN 0.631 nan 8.150 nan 0.000 0.544 158 S N 2.403 118.066 115.700 -0.062 0.000 2.423 158 S HA 0.466 4.936 4.470 -0.001 0.000 0.317 158 S C 0.075 174.685 174.600 0.017 0.000 1.065 158 S CA -0.310 57.888 58.200 -0.004 0.000 1.111 158 S CB 0.236 63.427 63.200 -0.015 0.000 0.968 158 S HN 0.858 nan 8.310 nan 0.000 0.474 159 S N 3.274 118.982 115.700 0.014 0.000 2.525 159 S HA 0.316 4.785 4.470 -0.001 0.000 0.290 159 S C 0.507 175.087 174.600 -0.033 0.000 1.152 159 S CA -0.631 57.555 58.200 -0.024 0.000 1.072 159 S CB 1.059 64.176 63.200 -0.138 0.000 1.027 159 S HN 0.736 nan 8.310 nan 0.000 0.500 160 D N 2.289 122.676 120.400 -0.021 0.000 2.378 160 D HA 0.148 4.788 4.640 -0.001 0.000 0.227 160 D C 0.082 176.366 176.300 -0.026 0.000 1.012 160 D CA 0.912 54.905 54.000 -0.011 0.000 0.905 160 D CB 0.284 41.090 40.800 0.010 0.000 0.895 160 D HN 0.410 nan 8.370 nan 0.000 0.532 161 T N -1.178 113.329 114.554 -0.079 0.000 2.900 161 T HA 0.188 4.537 4.350 -0.001 0.000 0.295 161 T C 0.119 174.751 174.700 -0.115 0.000 1.044 161 T CA -0.687 61.370 62.100 -0.071 0.000 0.995 161 T CB 1.317 70.109 68.868 -0.127 0.000 1.072 161 T HN -0.160 nan 8.240 nan 0.000 0.473 162 F N 1.634 121.462 119.950 -0.204 0.000 2.387 162 F HA 0.197 4.724 4.527 -0.001 0.000 0.294 162 F C 0.806 176.271 175.800 -0.559 0.000 1.093 162 F CA 0.992 58.756 58.000 -0.394 0.000 1.420 162 F CB 0.133 38.848 39.000 -0.474 0.000 1.086 162 F HN 0.683 nan 8.300 nan 0.000 0.531 163 Y N 0.696 120.944 120.300 -0.087 0.000 2.344 163 Y HA 0.155 4.704 4.550 -0.001 0.000 0.261 163 Y C -0.413 175.306 175.900 -0.301 0.000 1.080 163 Y CA 0.465 58.463 58.100 -0.170 0.000 1.151 163 Y CB -1.988 36.460 38.460 -0.020 0.000 1.059 163 Y HN -0.222 nan 8.280 nan 0.000 0.490 164 P HA -0.126 nan 4.420 nan 0.000 0.215 164 P C 1.543 178.554 177.300 -0.481 0.000 1.153 164 P CA 2.280 65.230 63.100 -0.249 0.000 0.853 164 P CB -0.243 31.366 31.700 -0.152 0.000 0.788 165 G N -0.117 108.291 108.800 -0.654 0.000 2.470 165 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.220 165 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.220 165 G C 1.404 175.900 174.900 -0.673 0.000 1.121 165 G CA 0.345 44.832 45.100 -1.022 0.000 0.766 165 G HN 0.390 nan 8.290 nan 0.000 0.553 166 Q N -0.586 118.791 119.800 -0.704 0.000 2.188 166 Q HA 0.197 4.537 4.340 -0.001 0.000 0.212 166 Q C -0.033 175.646 176.000 -0.536 0.000 0.846 166 Q CA -0.276 54.870 55.803 -1.096 0.000 0.989 166 Q CB 0.457 28.458 28.738 -1.229 0.000 1.114 166 Q HN 0.620 nan 8.270 nan 0.000 0.488 167 E N 1.718 121.728 120.200 -0.316 0.000 2.183 167 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 167 E C -0.955 175.501 176.600 -0.241 0.000 1.364 167 E CA 0.181 56.454 56.400 -0.212 0.000 0.700 167 E CB -0.283 29.443 29.700 0.043 0.000 1.106 167 E HN 0.295 nan 8.360 nan 0.000 0.347 168 R N 0.348 120.677 120.500 -0.286 0.000 2.312 168 R HA 0.229 4.568 4.340 -0.001 0.000 0.311 168 R C 0.115 176.294 176.300 -0.203 0.000 1.004 168 R CA -0.290 55.738 56.100 -0.121 0.000 0.902 168 R CB 0.574 30.859 30.300 -0.024 0.000 1.073 168 R HN 0.241 nan 8.270 nan 0.000 0.457 169 Y N -0.016 120.320 120.300 0.060 0.000 2.442 169 Y HA -0.007 4.542 4.550 -0.001 0.000 0.250 169 Y C 0.732 176.661 175.900 0.049 0.000 1.113 169 Y CA -0.262 57.867 58.100 0.047 0.000 1.273 169 Y CB 0.532 39.010 38.460 0.029 0.000 1.138 169 Y HN 0.541 nan 8.280 nan 0.000 0.522 170 D N 1.492 122.011 120.400 0.198 0.000 2.767 170 D HA 0.020 4.660 4.640 -0.001 0.000 0.231 170 D C 0.327 176.693 176.300 0.110 0.000 1.105 170 D CA 0.317 54.405 54.000 0.147 0.000 1.024 170 D CB -0.435 40.457 40.800 0.152 0.000 1.123 170 D HN 0.265 nan 8.370 nan 0.000 0.470 171 T N -3.665 110.922 114.554 0.055 0.000 2.773 171 T HA 0.231 4.581 4.350 -0.001 0.000 0.278 171 T C 0.874 175.576 174.700 0.003 0.000 1.011 171 T CA -0.957 61.123 62.100 -0.032 0.000 1.014 171 T CB 1.007 69.820 68.868 -0.091 0.000 1.293 171 T HN 0.100 nan 8.240 nan 0.000 0.554 172 Y N 1.236 121.467 120.300 -0.115 0.000 2.145 172 Y HA -0.090 4.460 4.550 -0.001 0.000 0.286 172 Y C 2.754 178.632 175.900 -0.037 0.000 1.145 172 Y CA 2.562 60.619 58.100 -0.072 0.000 1.148 172 Y CB -0.320 38.086 38.460 -0.089 0.000 0.981 172 Y HN 0.721 nan 8.280 nan 0.000 0.507 173 S N -0.891 114.687 115.700 -0.204 0.000 2.446 173 S HA 0.136 4.606 4.470 -0.001 0.000 0.225 173 S C 1.856 176.380 174.600 -0.127 0.000 1.016 173 S CA 0.578 58.627 58.200 -0.253 0.000 0.943 173 S CB -0.533 62.631 63.200 -0.060 0.000 0.786 173 S HN 0.982 nan 8.310 nan 0.000 0.508 174 G N 2.165 110.938 108.800 -0.046 0.000 2.166 174 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 174 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 174 G C 0.035 175.017 174.900 0.135 0.000 0.986 174 G CA 0.565 45.695 45.100 0.050 0.000 0.683 174 G HN 1.028 nan 8.290 nan 0.000 0.527 175 R N -1.480 119.062 120.500 0.069 0.000 2.854 175 R HA 0.817 5.157 4.340 -0.001 0.000 0.271 175 R C -1.188 175.118 176.300 0.009 0.000 0.996 175 R CA -0.998 55.166 56.100 0.105 0.000 0.961 175 R CB 2.204 32.545 30.300 0.068 0.000 1.182 175 R HN 0.246 nan 8.270 nan 0.000 0.479 176 V N 2.583 122.516 119.914 0.033 0.000 2.531 176 V HA 0.230 4.350 4.120 -0.001 0.000 0.301 176 V C 0.005 176.157 176.094 0.098 0.000 1.034 176 V CA -1.039 61.240 62.300 -0.034 0.000 0.865 176 V CB 1.753 33.445 31.823 -0.219 0.000 0.995 176 V HN 0.692 nan 8.190 nan 0.000 0.424 177 V N 5.936 125.932 119.914 0.135 0.000 2.928 177 V HA 0.013 4.132 4.120 -0.001 0.000 0.307 177 V C 1.847 178.047 176.094 0.178 0.000 1.105 177 V CA 0.850 63.251 62.300 0.168 0.000 1.223 177 V CB 0.813 32.767 31.823 0.217 0.000 0.930 177 V HN 0.971 nan 8.190 nan 0.000 0.499 178 R N 3.195 123.770 120.500 0.124 0.000 2.134 178 R HA -0.274 4.066 4.340 -0.001 0.000 0.248 178 R C 2.048 178.376 176.300 0.047 0.000 1.143 178 R CA 2.742 58.891 56.100 0.082 0.000 0.957 178 R CB -0.574 29.762 30.300 0.059 0.000 0.867 178 R HN 1.011 nan 8.270 nan 0.000 0.441 179 H N -1.179 117.861 119.070 -0.050 0.000 2.426 179 H HA -0.163 4.393 4.556 -0.001 0.000 0.298 179 H C 0.928 176.025 175.328 -0.386 0.000 1.107 179 H CA 2.274 58.180 56.048 -0.237 0.000 1.298 179 H CB -0.071 29.491 29.762 -0.334 0.000 1.377 179 H HN 0.282 nan 8.280 nan 0.000 0.519 180 F N -0.034 119.931 119.950 0.025 0.000 2.695 180 F HA 0.205 4.732 4.527 -0.001 0.000 0.303 180 F C 0.593 176.376 175.800 -0.027 0.000 1.091 180 F CA -0.377 57.614 58.000 -0.015 0.000 1.300 180 F CB 0.398 39.435 39.000 0.062 0.000 1.071 180 F HN -0.171 nan 8.300 nan 0.000 0.578 181 K N 0.913 121.377 120.400 0.108 0.000 2.383 181 K HA 0.229 4.548 4.320 -0.001 0.000 0.286 181 K C 1.129 177.752 176.600 0.038 0.000 1.051 181 K CA 0.748 57.108 56.287 0.122 0.000 0.974 181 K CB 0.501 33.064 32.500 0.104 0.000 0.968 181 K HN 0.379 nan 8.250 nan 0.000 0.475 182 G N 2.033 110.878 108.800 0.074 0.000 2.155 182 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.257 182 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.257 182 G C 1.005 175.837 174.900 -0.113 0.000 0.983 182 G CA 0.937 46.032 45.100 -0.008 0.000 0.676 182 G HN 0.636 nan 8.290 nan 0.000 0.528 183 S N -0.835 114.804 115.700 -0.102 0.000 2.387 183 S HA 0.034 4.504 4.470 -0.001 0.000 0.226 183 S C 2.259 176.614 174.600 -0.408 0.000 1.026 183 S CA 1.600 59.599 58.200 -0.336 0.000 0.972 183 S CB -0.258 62.922 63.200 -0.034 0.000 0.814 183 S HN 0.660 nan 8.310 nan 0.000 0.477 184 M N 1.660 121.282 119.600 0.036 0.000 2.086 184 M HA -0.113 4.367 4.480 -0.001 0.000 0.261 184 M C 2.401 178.723 176.300 0.036 0.000 1.067 184 M CA 2.144 57.564 55.300 0.201 0.000 1.116 184 M CB -0.293 32.492 32.600 0.308 0.000 1.348 184 M HN 0.541 nan 8.290 nan 0.000 0.407 185 E N -0.105 120.084 120.200 -0.018 0.000 2.118 185 E HA -0.300 4.049 4.350 -0.001 0.000 0.195 185 E C 1.755 178.304 176.600 -0.084 0.000 0.992 185 E CA 1.750 58.130 56.400 -0.033 0.000 0.804 185 E CB -0.040 29.640 29.700 -0.034 0.000 0.741 185 E HN 0.586 nan 8.360 nan 0.000 0.458 186 E N 0.052 120.118 120.200 -0.222 0.000 2.051 186 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 186 E C 1.660 178.178 176.600 -0.137 0.000 0.991 186 E CA 1.882 58.108 56.400 -0.289 0.000 0.799 186 E CB -0.445 28.909 29.700 -0.577 0.000 0.748 186 E HN 0.444 nan 8.360 nan 0.000 0.449 187 W N 0.844 122.134 121.300 -0.017 0.000 2.358 187 W HA -0.190 4.470 4.660 -0.001 0.000 0.303 187 W C 2.548 179.025 176.519 -0.070 0.000 1.208 187 W CA 0.698 58.010 57.345 -0.055 0.000 1.274 187 W CB -0.239 29.150 29.460 -0.118 0.000 1.138 187 W HN 0.175 nan 8.180 nan 0.000 0.515 188 Q N 0.395 120.282 119.800 0.145 0.000 2.061 188 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 188 Q C 2.487 178.520 176.000 0.055 0.000 0.984 188 Q CA 1.766 57.607 55.803 0.064 0.000 0.846 188 Q CB -0.736 28.022 28.738 0.034 0.000 0.902 188 Q HN 0.335 nan 8.270 nan 0.000 0.421 189 A N 0.622 123.466 122.820 0.040 0.000 2.019 189 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 189 A C 1.864 179.476 177.584 0.046 0.000 1.164 189 A CA 1.179 53.233 52.037 0.028 0.000 0.644 189 A CB -0.363 18.637 19.000 0.001 0.000 0.805 189 A HN 0.307 nan 8.150 nan 0.000 0.449 190 M N -1.318 118.333 119.600 0.084 0.000 2.561 190 M HA 0.177 4.657 4.480 -0.001 0.000 0.238 190 M C 1.301 177.649 176.300 0.080 0.000 1.131 190 M CA 0.734 56.093 55.300 0.099 0.000 1.046 190 M CB 0.263 32.969 32.600 0.178 0.000 1.532 190 M HN 0.599 nan 8.290 nan 0.000 0.497 191 G N 0.658 109.498 108.800 0.068 0.000 2.143 191 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.249 191 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.249 191 G C 0.086 175.006 174.900 0.033 0.000 0.981 191 G CA -0.174 44.958 45.100 0.053 0.000 0.665 191 G HN 0.314 nan 8.290 nan 0.000 0.528 192 V N 1.688 121.619 119.914 0.028 0.000 2.673 192 V HA 0.183 4.303 4.120 -0.001 0.000 0.303 192 V C 1.865 177.909 176.094 -0.083 0.000 1.046 192 V CA 1.193 63.465 62.300 -0.046 0.000 1.126 192 V CB 1.178 32.948 31.823 -0.089 0.000 0.934 192 V HN 0.409 nan 8.190 nan 0.000 0.487 193 M N 3.181 122.720 119.600 -0.102 0.000 2.248 193 M HA 0.112 4.591 4.480 -0.001 0.000 0.265 193 M C 0.668 176.869 176.300 -0.165 0.000 1.079 193 M CA 1.018 56.242 55.300 -0.126 0.000 1.150 193 M CB -0.046 32.502 32.600 -0.086 0.000 1.366 193 M HN 0.938 nan 8.290 nan 0.000 0.433 194 N N -1.418 117.172 118.700 -0.184 0.000 3.106 194 N HA 0.225 4.965 4.740 -0.001 0.000 0.253 194 N C -1.896 173.479 175.510 -0.225 0.000 1.506 194 N CA -0.688 52.255 53.050 -0.179 0.000 0.876 194 N CB 1.301 39.740 38.487 -0.079 0.000 1.452 194 N HN 0.046 nan 8.380 nan 0.000 0.542 195 Y N -0.650 119.598 120.300 -0.086 0.000 2.393 195 Y HA 0.429 4.979 4.550 -0.001 0.000 0.341 195 Y C 0.266 176.111 175.900 -0.092 0.000 0.988 195 Y CA -0.515 57.519 58.100 -0.109 0.000 1.078 195 Y CB 1.943 40.322 38.460 -0.136 0.000 1.203 195 Y HN 0.799 nan 8.280 nan 0.000 0.453 196 E N 1.140 121.404 120.200 0.105 0.000 2.442 196 E HA 0.519 4.868 4.350 -0.001 0.000 0.271 196 E C -1.219 175.399 176.600 0.031 0.000 1.002 196 E CA -0.881 55.549 56.400 0.050 0.000 0.864 196 E CB 1.475 31.192 29.700 0.030 0.000 1.573 196 E HN 0.579 nan 8.360 nan 0.000 0.456 197 M N -0.250 119.365 119.600 0.025 0.000 2.410 197 M HA 0.324 4.803 4.480 -0.001 0.000 0.376 197 M C -0.309 175.995 176.300 0.007 0.000 1.051 197 M CA 0.146 55.455 55.300 0.014 0.000 0.949 197 M CB 0.831 33.445 32.600 0.024 0.000 1.577 197 M HN 0.523 nan 8.290 nan 0.000 0.560 198 E N -0.761 119.442 120.200 0.004 0.000 2.576 198 E HA 0.067 4.416 4.350 -0.001 0.000 0.214 198 E C 1.776 178.367 176.600 -0.015 0.000 0.859 198 E CA 0.597 56.994 56.400 -0.005 0.000 1.399 198 E CB 0.379 30.078 29.700 -0.001 0.000 1.374 198 E HN 0.308 nan 8.360 nan 0.000 0.718 199 S N 1.053 116.748 115.700 -0.010 0.000 2.370 199 S HA -0.180 4.290 4.470 -0.001 0.000 0.226 199 S C 2.231 176.819 174.600 -0.019 0.000 1.033 199 S CA 1.118 59.310 58.200 -0.014 0.000 1.011 199 S CB -0.397 62.797 63.200 -0.010 0.000 0.852 199 S HN 0.244 nan 8.310 nan 0.000 0.457 200 A N 1.858 124.669 122.820 -0.014 0.000 1.883 200 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 200 A C 2.488 180.065 177.584 -0.011 0.000 1.186 200 A CA 2.279 54.314 52.037 -0.003 0.000 0.624 200 A CB -1.753 17.252 19.000 0.007 0.000 0.822 200 A HN 0.578 nan 8.150 nan 0.000 0.444 201 T N -0.068 114.469 114.554 -0.027 0.000 2.737 201 T HA -0.114 4.236 4.350 -0.001 0.000 0.265 201 T C 1.871 176.480 174.700 -0.153 0.000 1.038 201 T CA 1.474 63.536 62.100 -0.063 0.000 1.144 201 T CB -0.414 68.426 68.868 -0.047 0.000 0.866 201 T HN 0.331 nan 8.240 nan 0.000 0.434 202 L N 1.212 122.358 121.223 -0.128 0.000 1.970 202 L HA -0.017 4.322 4.340 -0.001 0.000 0.212 202 L C 2.202 178.977 176.870 -0.159 0.000 1.071 202 L CA 1.726 56.464 54.840 -0.171 0.000 0.751 202 L CB -0.800 41.199 42.059 -0.101 0.000 0.889 202 L HN 0.246 nan 8.230 nan 0.000 0.432 203 L N -1.272 119.906 121.223 -0.075 0.000 2.046 203 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 203 L C 2.358 179.222 176.870 -0.011 0.000 1.077 203 L CA 1.735 56.560 54.840 -0.025 0.000 0.747 203 L CB -1.288 40.780 42.059 0.015 0.000 0.896 203 L HN 0.327 nan 8.230 nan 0.000 0.432 204 T N 0.738 115.280 114.554 -0.020 0.000 2.674 204 T HA -0.218 4.132 4.350 -0.001 0.000 0.265 204 T C 1.872 176.473 174.700 -0.166 0.000 1.039 204 T CA 1.951 64.055 62.100 0.007 0.000 1.150 204 T CB -0.290 68.600 68.868 0.037 0.000 0.864 204 T HN 0.447 nan 8.240 nan 0.000 0.427 205 M N 0.293 119.664 119.600 -0.381 0.000 2.213 205 M HA -0.031 4.448 4.480 -0.001 0.000 0.263 205 M C 2.264 178.310 176.300 -0.423 0.000 1.062 205 M CA 1.511 56.376 55.300 -0.724 0.000 1.105 205 M CB -1.134 30.552 32.600 -1.523 0.000 1.385 205 M HN 0.190 nan 8.290 nan 0.000 0.417 206 C N 1.260 120.387 119.300 -0.288 0.000 2.500 206 C HA 0.174 4.634 4.460 -0.001 0.000 0.279 206 C C 3.302 178.269 174.990 -0.039 0.000 1.288 206 C CA 0.985 59.908 59.018 -0.159 0.000 1.710 206 C CB -1.079 26.592 27.740 -0.114 0.000 2.052 206 C HN 0.765 nan 8.230 nan 0.000 0.488 207 A N 1.022 123.855 122.820 0.022 0.000 2.024 207 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 207 A C 2.126 179.804 177.584 0.158 0.000 1.164 207 A CA 2.213 54.338 52.037 0.147 0.000 0.643 207 A CB -0.600 18.571 19.000 0.285 0.000 0.806 207 A HN 0.723 nan 8.150 nan 0.000 0.451 208 S N -1.848 113.823 115.700 -0.050 0.000 2.556 208 S HA 0.171 4.641 4.470 -0.001 0.000 0.216 208 S C 0.879 175.434 174.600 -0.075 0.000 0.970 208 S CA 0.191 58.273 58.200 -0.197 0.000 0.912 208 S CB 0.082 62.903 63.200 -0.631 0.000 0.790 208 S HN 0.641 nan 8.310 nan 0.000 0.504 209 Q N 0.429 120.209 119.800 -0.032 0.000 2.110 209 Q HA 0.360 4.700 4.340 -0.001 0.000 0.232 209 Q C 0.646 176.663 176.000 0.028 0.000 0.810 209 Q CA -0.002 55.801 55.803 -0.000 0.000 1.083 209 Q CB 0.976 29.706 28.738 -0.013 0.000 1.193 209 Q HN 0.616 nan 8.270 nan 0.000 0.471 210 G N 1.451 110.278 108.800 0.045 0.000 2.179 210 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 210 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 210 G C -0.099 174.844 174.900 0.072 0.000 1.010 210 G CA 0.272 45.408 45.100 0.060 0.000 0.736 210 G HN 0.285 nan 8.290 nan 0.000 0.513 211 L N -0.470 120.797 121.223 0.074 0.000 2.334 211 L HA 0.628 4.968 4.340 -0.001 0.000 0.276 211 L C 0.904 177.850 176.870 0.127 0.000 1.014 211 L CA -1.135 53.780 54.840 0.125 0.000 0.815 211 L CB 1.458 43.600 42.059 0.139 0.000 1.268 211 L HN 0.054 nan 8.230 nan 0.000 0.428 212 R N 1.905 122.498 120.500 0.156 0.000 2.349 212 R HA 0.759 5.098 4.340 -0.001 0.000 0.299 212 R C -0.661 175.743 176.300 0.172 0.000 1.027 212 R CA -0.472 55.705 56.100 0.130 0.000 0.958 212 R CB 1.565 31.920 30.300 0.092 0.000 1.047 212 R HN 0.710 nan 8.270 nan 0.000 0.468 213 A N 1.433 124.327 122.820 0.122 0.000 2.449 213 A HA 0.768 5.087 4.320 -0.001 0.000 0.302 213 A C -0.690 176.938 177.584 0.074 0.000 1.048 213 A CA -0.652 51.456 52.037 0.120 0.000 0.708 213 A CB 2.138 21.182 19.000 0.073 0.000 1.274 213 A HN 0.762 nan 8.150 nan 0.000 0.410 214 G N -0.160 108.681 108.800 0.068 0.000 2.533 214 G HA2 0.691 4.651 3.960 -0.001 0.000 0.304 214 G HA3 0.691 4.651 3.960 -0.001 0.000 0.304 214 G C -1.116 173.805 174.900 0.035 0.000 1.263 214 G CA -0.586 44.536 45.100 0.037 0.000 0.964 214 G HN 1.119 nan 8.290 nan 0.000 0.479 215 M N 1.722 121.334 119.600 0.021 0.000 2.224 215 M HA 0.669 5.149 4.480 -0.001 0.000 0.281 215 M C -1.870 174.438 176.300 0.013 0.000 1.025 215 M CA -0.835 54.477 55.300 0.019 0.000 0.954 215 M CB 1.834 34.443 32.600 0.014 0.000 1.639 215 M HN 0.733 nan 8.290 nan 0.000 0.461 216 V N 4.096 124.019 119.914 0.015 0.000 2.925 216 V HA 1.055 5.174 4.120 -0.001 0.000 0.311 216 V C -1.725 174.379 176.094 0.018 0.000 1.104 216 V CA 0.217 62.525 62.300 0.014 0.000 0.954 216 V CB 1.991 33.821 31.823 0.011 0.000 1.022 216 V HN 1.267 nan 8.190 nan 0.000 0.427 217 A N 3.643 126.475 122.820 0.020 0.000 2.594 217 A HA 0.909 5.228 4.320 -0.001 0.000 0.295 217 A C -0.298 177.303 177.584 0.028 0.000 1.071 217 A CA -0.142 51.908 52.037 0.023 0.000 0.685 217 A CB 1.822 20.835 19.000 0.022 0.000 1.285 217 A HN 1.661 nan 8.150 nan 0.000 0.405 218 G N -0.006 108.813 108.800 0.030 0.000 2.348 218 G HA2 0.530 4.490 3.960 -0.001 0.000 0.312 218 G HA3 0.530 4.490 3.960 -0.001 0.000 0.312 218 G C -0.483 174.437 174.900 0.034 0.000 1.126 218 G CA -0.387 44.734 45.100 0.036 0.000 0.865 218 G HN 0.969 nan 8.290 nan 0.000 0.474 219 V N 3.584 123.518 119.914 0.034 0.000 2.439 219 V HA 0.088 4.208 4.120 -0.001 0.000 0.271 219 V C 1.338 177.449 176.094 0.029 0.000 1.040 219 V CA 0.095 62.410 62.300 0.026 0.000 1.002 219 V CB 0.573 32.407 31.823 0.019 0.000 1.000 219 V HN 0.758 nan 8.190 nan 0.000 0.477 220 I N 3.264 123.853 120.570 0.031 0.000 4.018 220 I HA 0.571 4.741 4.170 -0.001 0.000 0.337 220 I C 0.157 176.294 176.117 0.033 0.000 1.327 220 I CA 0.187 61.507 61.300 0.033 0.000 1.100 220 I CB 0.985 39.007 38.000 0.038 0.000 1.025 220 I HN 0.427 nan 8.210 nan 0.000 0.396 221 V N 1.128 121.059 119.914 0.028 0.000 3.177 221 V HA 0.422 4.542 4.120 -0.001 0.000 0.287 221 V C -2.020 174.080 176.094 0.011 0.000 1.465 221 V CA -0.604 61.711 62.300 0.025 0.000 1.020 221 V CB 2.316 34.160 31.823 0.036 0.000 1.152 221 V HN 0.375 nan 8.190 nan 0.000 0.448 222 N N 4.586 123.289 118.700 0.006 0.000 2.531 222 N HA 0.407 5.146 4.740 -0.001 0.000 0.268 222 N C 0.733 176.245 175.510 0.005 0.000 1.023 222 N CA -0.614 52.431 53.050 -0.009 0.000 0.896 222 N CB 1.760 40.232 38.487 -0.024 0.000 1.233 222 N HN 0.647 nan 8.380 nan 0.000 0.512 223 R N 0.805 121.314 120.500 0.015 0.000 2.200 223 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 223 R C 1.331 177.648 176.300 0.029 0.000 1.127 223 R CA 1.459 57.579 56.100 0.034 0.000 0.989 223 R CB -0.786 29.557 30.300 0.072 0.000 0.869 223 R HN 0.686 nan 8.270 nan 0.000 0.459 224 T N -2.962 111.598 114.554 0.010 0.000 3.086 224 T HA 0.117 4.466 4.350 -0.001 0.000 0.250 224 T C 0.590 175.294 174.700 0.006 0.000 1.074 224 T CA -0.088 62.017 62.100 0.008 0.000 0.988 224 T CB 0.341 69.206 68.868 -0.006 0.000 0.988 224 T HN 0.115 nan 8.240 nan 0.000 0.530 225 Q N 1.190 120.993 119.800 0.005 0.000 2.325 225 Q HA 0.362 4.702 4.340 -0.001 0.000 0.270 225 Q C 0.410 176.419 176.000 0.014 0.000 1.020 225 Q CA -0.843 54.964 55.803 0.007 0.000 0.785 225 Q CB 2.295 31.034 28.738 0.001 0.000 1.259 225 Q HN 0.077 nan 8.270 nan 0.000 0.452 226 Q N 2.585 122.394 119.800 0.015 0.000 1.867 226 Q HA -0.283 4.057 4.340 -0.001 0.000 0.243 226 Q C -0.132 175.880 176.000 0.020 0.000 1.036 226 Q CA 2.527 58.341 55.803 0.019 0.000 0.889 226 Q CB -0.972 27.776 28.738 0.016 0.000 0.983 226 Q HN 0.801 nan 8.270 nan 0.000 0.418 227 E N -0.795 119.415 120.200 0.018 0.000 5.340 227 E HA -0.192 4.158 4.350 -0.001 0.000 0.418 227 E C -0.357 176.256 176.600 0.022 0.000 0.397 227 E CA 1.236 57.647 56.400 0.018 0.000 1.120 227 E CB -1.888 27.822 29.700 0.017 0.000 0.694 227 E HN 0.543 nan 8.360 nan 0.000 0.369 228 I N 3.490 124.072 120.570 0.021 0.000 2.321 228 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 228 I C -1.706 174.425 176.117 0.023 0.000 0.998 228 I CA -1.879 59.435 61.300 0.023 0.000 1.227 228 I CB 1.497 39.510 38.000 0.021 0.000 1.368 228 I HN 0.563 nan 8.210 nan 0.000 0.466 229 P HA -0.067 nan 4.420 nan 0.000 0.263 229 P C -0.761 176.552 177.300 0.021 0.000 1.168 229 P CA 0.339 63.455 63.100 0.026 0.000 0.759 229 P CB 0.256 31.975 31.700 0.032 0.000 0.782 230 N N 1.161 119.873 118.700 0.020 0.000 2.448 230 N HA 0.392 5.131 4.740 -0.001 0.000 0.279 230 N C 0.844 176.363 175.510 0.014 0.000 1.025 230 N CA -0.443 52.617 53.050 0.016 0.000 0.898 230 N CB 1.020 39.517 38.487 0.016 0.000 1.303 230 N HN 0.308 nan 8.380 nan 0.000 0.495 231 A N 2.819 125.645 122.820 0.010 0.000 1.940 231 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 231 A C 1.897 179.483 177.584 0.004 0.000 1.176 231 A CA 1.630 53.670 52.037 0.006 0.000 0.631 231 A CB -0.506 18.495 19.000 0.002 0.000 0.814 231 A HN 0.845 nan 8.150 nan 0.000 0.446 232 E N 0.433 120.636 120.200 0.005 0.000 2.023 232 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 232 E C 2.117 178.722 176.600 0.009 0.000 1.003 232 E CA 2.786 59.189 56.400 0.004 0.000 0.809 232 E CB -0.744 28.960 29.700 0.006 0.000 0.755 232 E HN 0.629 nan 8.360 nan 0.000 0.449 233 T N -1.637 112.927 114.554 0.017 0.000 2.915 233 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 233 T C 2.038 176.755 174.700 0.028 0.000 1.071 233 T CA 1.371 63.487 62.100 0.027 0.000 1.132 233 T CB -0.318 68.567 68.868 0.029 0.000 0.878 233 T HN 0.206 nan 8.240 nan 0.000 0.479 234 M N 0.570 120.182 119.600 0.019 0.000 2.132 234 M HA 0.042 4.522 4.480 -0.001 0.000 0.263 234 M C 2.199 178.505 176.300 0.010 0.000 1.065 234 M CA 1.574 56.885 55.300 0.018 0.000 1.122 234 M CB -0.075 32.533 32.600 0.014 0.000 1.365 234 M HN 0.139 nan 8.290 nan 0.000 0.411 235 K N -0.722 119.678 120.400 -0.000 0.000 2.167 235 K HA -0.154 4.165 4.320 -0.001 0.000 0.203 235 K C 1.956 178.541 176.600 -0.025 0.000 1.052 235 K CA 1.049 57.326 56.287 -0.016 0.000 0.956 235 K CB -0.102 32.384 32.500 -0.022 0.000 0.735 235 K HN 0.253 nan 8.250 nan 0.000 0.451 236 Q N 0.976 120.770 119.800 -0.011 0.000 2.167 236 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 236 Q C 1.616 177.632 176.000 0.027 0.000 0.970 236 Q CA 1.890 57.682 55.803 -0.018 0.000 0.855 236 Q CB -0.298 28.456 28.738 0.027 0.000 0.911 236 Q HN 0.107 nan 8.270 nan 0.000 0.438 237 T N 0.526 115.117 114.554 0.062 0.000 2.777 237 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 237 T C 1.453 176.189 174.700 0.059 0.000 1.040 237 T CA 1.303 63.459 62.100 0.094 0.000 1.141 237 T CB -0.246 68.660 68.868 0.063 0.000 0.868 237 T HN 0.533 nan 8.240 nan 0.000 0.444 238 E N 0.839 121.049 120.200 0.017 0.000 2.118 238 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 238 E C 2.249 178.835 176.600 -0.024 0.000 0.992 238 E CA 1.277 57.675 56.400 -0.002 0.000 0.804 238 E CB -0.051 29.639 29.700 -0.018 0.000 0.741 238 E HN 0.352 nan 8.360 nan 0.000 0.458 239 S N 0.145 115.805 115.700 -0.066 0.000 2.353 239 S HA -0.189 4.280 4.470 -0.001 0.000 0.222 239 S C 1.787 176.308 174.600 -0.131 0.000 1.035 239 S CA 1.226 59.344 58.200 -0.136 0.000 1.025 239 S CB -0.538 62.522 63.200 -0.234 0.000 0.902 239 S HN 0.444 nan 8.310 nan 0.000 0.440 240 H N 1.280 120.340 119.070 -0.016 0.000 2.353 240 H HA 0.043 4.598 4.556 -0.001 0.000 0.300 240 H C 2.496 177.814 175.328 -0.016 0.000 1.090 240 H CA 1.350 57.389 56.048 -0.015 0.000 1.327 240 H CB -0.713 29.042 29.762 -0.012 0.000 1.383 240 H HN 0.434 nan 8.280 nan 0.000 0.508 241 A N 0.618 123.499 122.820 0.103 0.000 1.902 241 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 241 A C 2.873 180.471 177.584 0.023 0.000 1.181 241 A CA 1.534 53.602 52.037 0.053 0.000 0.623 241 A CB -0.867 18.156 19.000 0.038 0.000 0.818 241 A HN 0.212 nan 8.150 nan 0.000 0.443 242 V N 0.490 120.406 119.914 0.003 0.000 2.287 242 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 242 V C 2.631 178.716 176.094 -0.014 0.000 1.053 242 V CA 2.544 64.834 62.300 -0.017 0.000 1.027 242 V CB -0.622 31.175 31.823 -0.043 0.000 0.646 242 V HN 0.700 nan 8.190 nan 0.000 0.447 243 K N 0.768 121.162 120.400 -0.009 0.000 2.057 243 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 243 K C 1.794 178.400 176.600 0.010 0.000 1.049 243 K CA 1.840 58.126 56.287 -0.001 0.000 0.931 243 K CB -0.626 31.882 32.500 0.013 0.000 0.714 243 K HN 0.460 nan 8.250 nan 0.000 0.440 244 I N -0.067 120.517 120.570 0.023 0.000 2.226 244 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 244 I C 2.249 178.367 176.117 0.002 0.000 1.100 244 I CA 1.042 62.351 61.300 0.014 0.000 1.374 244 I CB -0.299 37.712 38.000 0.018 0.000 1.057 244 I HN 0.052 nan 8.210 nan 0.000 0.413 245 V N 0.350 120.266 119.914 0.002 0.000 2.515 245 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 245 V C 2.334 178.424 176.094 -0.007 0.000 1.058 245 V CA 1.509 63.808 62.300 -0.001 0.000 1.064 245 V CB 0.210 32.035 31.823 0.003 0.000 0.675 245 V HN 0.200 nan 8.190 nan 0.000 0.461 246 V N 0.166 120.074 119.914 -0.009 0.000 2.307 246 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 246 V C 2.512 178.599 176.094 -0.012 0.000 1.045 246 V CA 2.222 64.515 62.300 -0.013 0.000 1.024 246 V CB -0.607 31.206 31.823 -0.017 0.000 0.651 246 V HN 0.702 nan 8.190 nan 0.000 0.449 247 E N 0.974 121.169 120.200 -0.009 0.000 2.153 247 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 247 E C 2.033 178.624 176.600 -0.015 0.000 0.988 247 E CA 1.650 58.043 56.400 -0.010 0.000 0.811 247 E CB -0.401 29.295 29.700 -0.007 0.000 0.746 247 E HN 0.514 nan 8.360 nan 0.000 0.466 248 A N 0.785 123.595 122.820 -0.016 0.000 1.898 248 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 248 A C 2.463 180.033 177.584 -0.022 0.000 1.181 248 A CA 1.805 53.829 52.037 -0.022 0.000 0.620 248 A CB -1.003 17.984 19.000 -0.022 0.000 0.819 248 A HN 0.399 nan 8.150 nan 0.000 0.442 249 A N -0.012 122.796 122.820 -0.019 0.000 1.940 249 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 249 A C 2.206 179.777 177.584 -0.021 0.000 1.176 249 A CA 1.641 53.665 52.037 -0.021 0.000 0.631 249 A CB -0.487 18.501 19.000 -0.020 0.000 0.814 249 A HN 0.562 nan 8.150 nan 0.000 0.446 250 R N -0.695 119.795 120.500 -0.018 0.000 2.105 250 R HA -0.120 4.220 4.340 -0.001 0.000 0.239 250 R C 2.157 178.447 176.300 -0.016 0.000 1.135 250 R CA 1.725 57.816 56.100 -0.015 0.000 0.967 250 R CB -0.261 30.032 30.300 -0.013 0.000 0.861 250 R HN 0.502 nan 8.270 nan 0.000 0.442 251 R N 0.138 120.627 120.500 -0.020 0.000 2.307 251 R HA 0.045 4.385 4.340 -0.001 0.000 0.199 251 R C 1.388 177.675 176.300 -0.022 0.000 1.000 251 R CA 0.556 56.643 56.100 -0.021 0.000 1.023 251 R CB 0.161 30.444 30.300 -0.028 0.000 0.908 251 R HN 0.208 nan 8.270 nan 0.000 0.473 252 L N 0.243 121.453 121.223 -0.022 0.000 2.693 252 L HA 0.215 4.554 4.340 -0.001 0.000 0.235 252 L C 0.485 177.343 176.870 -0.019 0.000 1.127 252 L CA -0.228 54.600 54.840 -0.021 0.000 0.914 252 L CB 0.167 42.212 42.059 -0.023 0.000 1.193 252 L HN 0.054 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.212 121.223 -0.018 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502