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 1j2q_1_F DATA FIRST_RESID 10 DATA SEQUENCE RAITVFSPDG RLFQVEYARE AVKRGATAIG IKCKEGVILI ADKRVGSKLL DATA SEQUENCE EADTIEKIYK IDEHICAATS GLVADARVLI DRARIEAQIN RLTYDEPITV DATA SEQUENCE KELAKKICDF KQQYTQYGGV RPFGVSLLIA GVDEVXPKLY ETDPSGALLE DATA SEQUENCE YKATAIGMGR NAVTEFFEKE YRDDLSFDDA MVLGLVAMGL SIESELVPEN DATA SEQUENCE IEVGYVKVDD TFKEVSPEEL KPYK 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.307 176.300 0.012 0.000 0.893 10 R CA 0.000 56.113 56.100 0.021 0.000 0.921 10 R CB 0.000 30.311 30.300 0.019 0.000 0.687 11 A N -0.282 122.544 122.820 0.010 0.000 3.036 11 A HA 0.430 4.750 4.320 -0.000 0.000 0.120 11 A C -0.241 177.341 177.584 -0.003 0.000 1.402 11 A CA 0.729 52.765 52.037 -0.001 0.000 1.949 11 A CB -0.273 18.720 19.000 -0.012 0.000 1.896 11 A HN 0.169 nan 8.150 nan 0.000 0.832 12 I N -2.093 118.470 120.570 -0.011 0.000 1.407 12 I HA 0.268 4.438 4.170 -0.000 0.000 0.332 12 I C -1.156 174.946 176.117 -0.026 0.000 0.464 12 I CA 1.226 62.520 61.300 -0.011 0.000 3.202 12 I CB 0.141 38.129 38.000 -0.021 0.000 1.619 12 I HN 0.189 nan 8.210 nan 0.000 0.534 13 T N 3.931 118.446 114.554 -0.066 0.000 2.811 13 T HA 0.683 5.033 4.350 -0.000 0.000 0.309 13 T C -0.352 174.234 174.700 -0.191 0.000 1.005 13 T CA 0.068 62.098 62.100 -0.117 0.000 0.955 13 T CB 0.151 68.944 68.868 -0.125 0.000 0.970 13 T HN 0.581 nan 8.240 nan 0.000 0.496 14 V N 0.181 119.977 119.914 -0.196 0.000 3.141 14 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 14 V C -0.814 175.098 176.094 -0.302 0.000 1.157 14 V CA -1.566 60.596 62.300 -0.229 0.000 1.041 14 V CB 1.284 33.064 31.823 -0.072 0.000 1.071 14 V HN 0.495 nan 8.190 nan 0.000 0.441 15 F N 2.172 122.048 119.950 -0.123 0.000 2.429 15 F HA 0.623 5.150 4.527 -0.000 0.000 0.348 15 F C 1.255 176.937 175.800 -0.197 0.000 1.109 15 F CA 0.639 58.538 58.000 -0.168 0.000 1.232 15 F CB 1.387 40.310 39.000 -0.127 0.000 1.157 15 F HN 0.864 nan 8.300 nan 0.000 0.564 16 S N 2.429 118.065 115.700 -0.106 0.000 2.713 16 S HA 0.453 4.923 4.470 -0.000 0.000 0.283 16 S C -2.082 172.472 174.600 -0.076 0.000 1.161 16 S CA -1.314 56.763 58.200 -0.205 0.000 0.999 16 S CB 1.581 64.380 63.200 -0.670 0.000 1.039 16 S HN 0.351 nan 8.310 nan 0.000 0.548 17 P HA -0.019 nan 4.420 nan 0.000 0.221 17 P C 0.213 177.491 177.300 -0.037 0.000 1.145 17 P CA 0.971 64.059 63.100 -0.021 0.000 0.795 17 P CB -0.059 31.647 31.700 0.010 0.000 0.775 18 D N -1.649 118.718 120.400 -0.055 0.000 2.363 18 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 18 D C 1.537 177.804 176.300 -0.055 0.000 0.994 18 D CA 1.091 55.063 54.000 -0.046 0.000 0.890 18 D CB -0.518 40.258 40.800 -0.041 0.000 0.906 18 D HN 0.134 nan 8.370 nan 0.000 0.530 19 G N 0.933 109.700 108.800 -0.053 0.000 2.137 19 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.237 19 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.237 19 G C 0.260 175.219 174.900 0.098 0.000 1.002 19 G CA -0.163 44.932 45.100 -0.008 0.000 0.702 19 G HN 0.298 nan 8.290 nan 0.000 0.515 20 R N -1.410 119.067 120.500 -0.040 0.000 2.873 20 R HA 0.763 5.103 4.340 -0.000 0.000 0.264 20 R C -0.514 175.591 176.300 -0.325 0.000 1.026 20 R CA -1.029 54.988 56.100 -0.138 0.000 1.002 20 R CB 0.949 31.129 30.300 -0.201 0.000 1.174 20 R HN 0.041 nan 8.270 nan 0.000 0.488 21 L N 2.964 124.003 121.223 -0.308 0.000 2.264 21 L HA 0.268 4.608 4.340 -0.000 0.000 0.287 21 L C 0.334 177.028 176.870 -0.293 0.000 1.039 21 L CA 0.094 54.718 54.840 -0.360 0.000 0.829 21 L CB 0.356 42.227 42.059 -0.314 0.000 1.211 21 L HN 0.659 nan 8.230 nan 0.000 0.427 22 F N 0.437 120.201 119.950 -0.311 0.000 2.171 22 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 22 F C 2.209 177.571 175.800 -0.730 0.000 1.090 22 F CA 1.081 58.710 58.000 -0.619 0.000 1.293 22 F CB -0.303 38.309 39.000 -0.646 0.000 1.013 22 F HN 0.552 nan 8.300 nan 0.000 0.486 23 Q N 0.191 119.900 119.800 -0.153 0.000 2.096 23 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 23 Q C 2.633 178.626 176.000 -0.012 0.000 0.982 23 Q CA 1.396 57.188 55.803 -0.018 0.000 0.850 23 Q CB -1.008 27.733 28.738 0.006 0.000 0.901 23 Q HN 0.287 nan 8.270 nan 0.000 0.422 24 V N 1.159 121.039 119.914 -0.058 0.000 2.343 24 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 24 V C 2.100 178.199 176.094 0.008 0.000 1.051 24 V CA 1.839 64.128 62.300 -0.019 0.000 1.036 24 V CB -0.454 31.343 31.823 -0.043 0.000 0.654 24 V HN 0.395 nan 8.190 nan 0.000 0.451 25 E N -0.960 119.219 120.200 -0.035 0.000 2.150 25 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 25 E C 2.181 178.856 176.600 0.125 0.000 0.985 25 E CA 1.215 57.628 56.400 0.022 0.000 0.814 25 E CB -0.134 29.579 29.700 0.021 0.000 0.752 25 E HN 0.655 nan 8.360 nan 0.000 0.466 26 Y N 0.448 120.797 120.300 0.081 0.000 2.263 26 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 26 Y C 2.350 178.269 175.900 0.032 0.000 1.130 26 Y CA 0.476 58.601 58.100 0.041 0.000 1.179 26 Y CB -0.956 37.520 38.460 0.026 0.000 0.998 26 Y HN 0.018 nan 8.280 nan 0.000 0.532 27 A N 0.393 123.326 122.820 0.189 0.000 1.902 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 27 A C 2.377 180.022 177.584 0.100 0.000 1.181 27 A CA 1.500 53.607 52.037 0.117 0.000 0.623 27 A CB -0.575 18.478 19.000 0.088 0.000 0.818 27 A HN 0.354 nan 8.150 nan 0.000 0.443 28 R N -0.598 119.961 120.500 0.100 0.000 2.127 28 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 28 R C 1.828 178.178 176.300 0.082 0.000 1.134 28 R CA 1.231 57.380 56.100 0.083 0.000 0.975 28 R CB -0.219 30.128 30.300 0.078 0.000 0.865 28 R HN 0.481 nan 8.270 nan 0.000 0.447 29 E N 0.440 120.702 120.200 0.103 0.000 2.153 29 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 29 E C 1.873 178.506 176.600 0.055 0.000 0.988 29 E CA 1.184 57.632 56.400 0.080 0.000 0.811 29 E CB -0.121 29.633 29.700 0.091 0.000 0.746 29 E HN 0.323 nan 8.360 nan 0.000 0.466 30 A N 0.815 123.670 122.820 0.058 0.000 1.898 30 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 30 A C 2.488 180.096 177.584 0.040 0.000 1.181 30 A CA 1.371 53.434 52.037 0.043 0.000 0.620 30 A CB -0.708 18.320 19.000 0.046 0.000 0.819 30 A HN 0.187 nan 8.150 nan 0.000 0.442 31 V N 0.243 120.186 119.914 0.047 0.000 2.407 31 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 31 V C 2.283 178.396 176.094 0.032 0.000 1.055 31 V CA 2.605 64.929 62.300 0.040 0.000 1.049 31 V CB -0.580 31.269 31.823 0.044 0.000 0.662 31 V HN 0.630 nan 8.190 nan 0.000 0.455 32 K N -0.396 120.024 120.400 0.034 0.000 2.103 32 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 32 K C 2.305 178.916 176.600 0.019 0.000 1.048 32 K CA 1.825 58.128 56.287 0.026 0.000 0.930 32 K CB -0.264 32.254 32.500 0.031 0.000 0.716 32 K HN 0.313 nan 8.250 nan 0.000 0.444 33 R N 0.756 121.268 120.500 0.020 0.000 2.280 33 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 33 R C 0.828 177.137 176.300 0.014 0.000 1.043 33 R CA 0.259 56.367 56.100 0.014 0.000 1.006 33 R CB -0.094 30.213 30.300 0.012 0.000 0.885 33 R HN 0.164 nan 8.270 nan 0.000 0.467 34 G N -0.205 108.607 108.800 0.019 0.000 2.594 34 G HA2 0.350 4.310 3.960 -0.000 0.000 0.243 34 G HA3 0.350 4.310 3.960 -0.000 0.000 0.243 34 G C -0.518 174.391 174.900 0.015 0.000 1.229 34 G CA -0.197 44.915 45.100 0.020 0.000 0.843 34 G HN 0.342 nan 8.290 nan 0.000 0.578 35 A N 0.555 123.385 122.820 0.017 0.000 2.498 35 A HA 0.488 4.808 4.320 -0.000 0.000 0.239 35 A C 1.018 178.607 177.584 0.008 0.000 1.068 35 A CA 0.562 52.606 52.037 0.011 0.000 0.766 35 A CB 0.179 19.188 19.000 0.015 0.000 1.003 35 A HN 1.023 nan 8.150 nan 0.000 0.497 36 T N 0.618 115.171 114.554 -0.001 0.000 2.907 36 T HA 0.534 4.884 4.350 -0.000 0.000 0.298 36 T C -0.040 174.658 174.700 -0.002 0.000 1.017 36 T CA 0.320 62.417 62.100 -0.006 0.000 1.118 36 T CB 0.246 69.102 68.868 -0.020 0.000 0.948 36 T HN 1.612 nan 8.240 nan 0.000 0.531 37 A N 4.903 127.724 122.820 0.002 0.000 2.449 37 A HA 0.789 5.109 4.320 -0.000 0.000 0.302 37 A C -0.885 176.708 177.584 0.014 0.000 1.048 37 A CA -0.827 51.215 52.037 0.009 0.000 0.708 37 A CB 1.119 20.130 19.000 0.017 0.000 1.274 37 A HN 0.862 nan 8.150 nan 0.000 0.410 38 I N 1.004 121.593 120.570 0.032 0.000 2.646 38 I HA 0.696 4.866 4.170 -0.000 0.000 0.299 38 I C 0.464 176.614 176.117 0.056 0.000 1.036 38 I CA -0.792 60.552 61.300 0.074 0.000 1.074 38 I CB 2.696 40.777 38.000 0.135 0.000 1.258 38 I HN 0.758 nan 8.210 nan 0.000 0.430 39 G N 5.741 114.560 108.800 0.032 0.000 2.687 39 G HA2 0.797 4.757 3.960 -0.000 0.000 0.301 39 G HA3 0.797 4.757 3.960 -0.000 0.000 0.301 39 G C -1.188 173.638 174.900 -0.123 0.000 1.416 39 G CA -0.373 44.711 45.100 -0.026 0.000 1.005 39 G HN 0.461 nan 8.290 nan 0.000 0.509 40 I N 1.244 121.741 120.570 -0.120 0.000 2.533 40 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 40 I C -0.444 175.625 176.117 -0.080 0.000 1.056 40 I CA -0.983 60.195 61.300 -0.202 0.000 1.057 40 I CB 2.696 40.588 38.000 -0.180 0.000 1.240 40 I HN 0.252 nan 8.210 nan 0.000 0.423 41 K N 5.737 126.104 120.400 -0.054 0.000 2.270 41 K HA 0.742 5.062 4.320 -0.000 0.000 0.255 41 K C -0.939 175.740 176.600 0.131 0.000 0.936 41 K CA -0.287 56.021 56.287 0.036 0.000 0.809 41 K CB 2.176 34.677 32.500 0.001 0.000 1.131 41 K HN 0.989 nan 8.250 nan 0.000 0.427 42 C N 1.140 120.509 119.300 0.115 0.000 3.256 42 C HA 0.497 4.957 4.460 -0.000 0.000 0.361 42 C C 1.578 176.630 174.990 0.103 0.000 1.665 42 C CA -0.815 58.266 59.018 0.106 0.000 1.445 42 C CB 1.059 28.848 27.740 0.081 0.000 2.144 42 C HN 1.066 nan 8.230 nan 0.000 0.448 43 K N 0.375 120.824 120.400 0.083 0.000 2.062 43 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 43 K C 1.722 178.375 176.600 0.088 0.000 1.051 43 K CA 1.861 58.191 56.287 0.072 0.000 0.941 43 K CB -0.125 32.403 32.500 0.047 0.000 0.719 43 K HN 0.780 nan 8.250 nan 0.000 0.440 44 E N -0.328 119.944 120.200 0.120 0.000 2.478 44 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 44 E C 0.557 177.242 176.600 0.141 0.000 1.046 44 E CA 0.304 56.768 56.400 0.107 0.000 0.870 44 E CB 0.473 30.240 29.700 0.111 0.000 0.818 44 E HN 0.460 nan 8.360 nan 0.000 0.527 45 G N -0.051 108.882 108.800 0.222 0.000 2.352 45 G HA2 0.135 4.095 3.960 -0.000 0.000 0.283 45 G HA3 0.135 4.095 3.960 -0.000 0.000 0.283 45 G C -1.940 173.122 174.900 0.269 0.000 1.308 45 G CA -0.408 44.847 45.100 0.258 0.000 0.892 45 G HN 0.075 nan 8.290 nan 0.000 0.504 46 V N -0.062 120.021 119.914 0.282 0.000 2.638 46 V HA 0.789 4.909 4.120 -0.000 0.000 0.306 46 V C -0.977 175.250 176.094 0.222 0.000 1.052 46 V CA -0.793 61.620 62.300 0.188 0.000 0.885 46 V CB 1.250 33.152 31.823 0.132 0.000 0.999 46 V HN 0.788 nan 8.190 nan 0.000 0.424 47 I N 6.855 127.483 120.570 0.096 0.000 2.525 47 I HA 0.614 4.784 4.170 -0.000 0.000 0.301 47 I C -0.713 175.447 176.117 0.072 0.000 0.992 47 I CA -0.567 60.786 61.300 0.088 0.000 1.162 47 I CB 1.755 39.692 38.000 -0.105 0.000 1.332 47 I HN 0.452 nan 8.210 nan 0.000 0.458 48 L N 6.242 127.527 121.223 0.104 0.000 2.404 48 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 48 L C -0.881 176.027 176.870 0.063 0.000 0.980 48 L CA -0.264 54.623 54.840 0.079 0.000 0.836 48 L CB 1.498 43.620 42.059 0.104 0.000 1.238 48 L HN 0.525 nan 8.230 nan 0.000 0.408 49 I N 3.082 123.675 120.570 0.038 0.000 2.509 49 I HA 0.933 5.103 4.170 -0.000 0.000 0.293 49 I C -1.087 175.038 176.117 0.013 0.000 1.020 49 I CA -0.319 60.994 61.300 0.021 0.000 1.088 49 I CB 1.849 39.854 38.000 0.008 0.000 1.267 49 I HN 0.693 nan 8.210 nan 0.000 0.430 50 A N 4.747 127.567 122.820 0.001 0.000 2.454 50 A HA 0.455 4.775 4.320 -0.000 0.000 0.302 50 A C -1.321 176.256 177.584 -0.012 0.000 1.079 50 A CA -0.617 51.417 52.037 -0.006 0.000 0.731 50 A CB 1.438 20.429 19.000 -0.014 0.000 1.299 50 A HN 0.747 nan 8.150 nan 0.000 0.413 51 D N 0.911 121.304 120.400 -0.011 0.000 2.344 51 D HA 0.107 4.747 4.640 -0.000 0.000 0.253 51 D C 0.599 176.893 176.300 -0.010 0.000 1.255 51 D CA 0.413 54.405 54.000 -0.013 0.000 0.894 51 D CB 0.790 41.581 40.800 -0.014 0.000 1.067 51 D HN 0.535 nan 8.370 nan 0.000 0.492 52 K N 3.310 123.703 120.400 -0.012 0.000 2.374 52 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 52 K C 0.305 176.901 176.600 -0.006 0.000 1.023 52 K CA -0.356 55.924 56.287 -0.011 0.000 1.103 52 K CB 0.313 32.804 32.500 -0.014 0.000 0.848 52 K HN 0.317 nan 8.250 nan 0.000 0.528 53 R N 0.917 121.414 120.500 -0.006 0.000 2.566 53 R HA -0.029 4.311 4.340 -0.000 0.000 0.273 53 R C -0.154 176.145 176.300 -0.002 0.000 0.981 53 R CA 0.051 56.148 56.100 -0.005 0.000 1.091 53 R CB 0.782 31.077 30.300 -0.007 0.000 0.924 53 R HN -0.038 nan 8.270 nan 0.000 0.411 54 V N 1.550 121.463 119.914 -0.001 0.000 3.019 54 V HA 0.626 4.746 4.120 -0.000 0.000 0.317 54 V C 0.701 176.795 176.094 0.001 0.000 1.094 54 V CA -0.258 62.043 62.300 0.002 0.000 1.000 54 V CB 2.044 33.868 31.823 0.003 0.000 1.060 54 V HN 0.866 nan 8.190 nan 0.000 0.443 55 G N 1.627 110.428 108.800 0.002 0.000 3.605 55 G HA2 0.452 4.412 3.960 -0.000 0.000 0.277 55 G HA3 0.452 4.412 3.960 -0.000 0.000 0.277 55 G C 0.059 174.960 174.900 0.001 0.000 1.093 55 G CA 0.671 45.771 45.100 0.001 0.000 0.821 55 G HN 0.975 nan 8.290 nan 0.000 0.532 56 S N -0.285 115.416 115.700 0.002 0.000 2.570 56 S HA 0.240 4.710 4.470 -0.000 0.000 0.286 56 S C 0.814 175.416 174.600 0.002 0.000 1.143 56 S CA -0.464 57.737 58.200 0.002 0.000 0.921 56 S CB 0.904 64.106 63.200 0.002 0.000 1.108 56 S HN 0.352 nan 8.310 nan 0.000 0.456 57 K N 2.909 123.310 120.400 0.002 0.000 2.515 57 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 57 K C 0.846 177.448 176.600 0.003 0.000 1.038 57 K CA 0.932 57.221 56.287 0.002 0.000 0.967 57 K CB -0.241 32.260 32.500 0.002 0.000 0.780 57 K HN 0.409 nan 8.250 nan 0.000 0.483 58 L N 1.036 122.261 121.223 0.003 0.000 2.492 58 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 58 L C 0.452 177.325 176.870 0.005 0.000 1.132 58 L CA 0.631 55.474 54.840 0.004 0.000 0.850 58 L CB -0.312 41.749 42.059 0.004 0.000 0.966 58 L HN 0.242 nan 8.230 nan 0.000 0.454 59 L N 0.331 121.557 121.223 0.005 0.000 2.326 59 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 59 L C 0.652 177.526 176.870 0.006 0.000 1.092 59 L CA -0.071 54.773 54.840 0.007 0.000 0.810 59 L CB 0.681 42.744 42.059 0.007 0.000 1.153 59 L HN 0.081 nan 8.230 nan 0.000 0.439 60 E N 2.569 122.773 120.200 0.008 0.000 1.881 60 E HA 0.066 4.416 4.350 -0.000 0.000 0.264 60 E C 0.785 177.389 176.600 0.007 0.000 1.243 60 E CA -0.041 56.363 56.400 0.007 0.000 0.965 60 E CB 0.981 30.686 29.700 0.009 0.000 1.055 60 E HN 0.653 nan 8.360 nan 0.000 0.412 61 A N 4.179 127.002 122.820 0.005 0.000 1.898 61 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 61 A C 1.591 179.177 177.584 0.002 0.000 1.181 61 A CA 1.495 53.535 52.037 0.003 0.000 0.620 61 A CB -0.120 18.881 19.000 0.003 0.000 0.819 61 A HN 0.515 nan 8.150 nan 0.000 0.442 62 D N -0.775 119.627 120.400 0.004 0.000 2.311 62 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 62 D C 1.460 177.762 176.300 0.003 0.000 0.972 62 D CA 1.806 55.808 54.000 0.003 0.000 0.887 62 D CB -0.915 39.888 40.800 0.005 0.000 0.915 62 D HN 0.339 nan 8.370 nan 0.000 0.497 63 T N 0.579 115.136 114.554 0.005 0.000 2.904 63 T HA 0.077 4.427 4.350 -0.000 0.000 0.243 63 T C 1.151 175.853 174.700 0.004 0.000 1.024 63 T CA -0.258 61.846 62.100 0.007 0.000 1.158 63 T CB -0.155 68.720 68.868 0.012 0.000 0.867 63 T HN 0.235 nan 8.240 nan 0.000 0.429 64 I N 2.815 123.388 120.570 0.006 0.000 3.310 64 I HA -0.163 4.007 4.170 -0.000 0.000 0.345 64 I C 0.149 176.254 176.117 -0.021 0.000 1.215 64 I CA 0.597 61.899 61.300 0.004 0.000 1.472 64 I CB 0.266 38.269 38.000 0.005 0.000 1.305 64 I HN 0.282 nan 8.210 nan 0.000 0.500 65 E N 6.729 126.909 120.200 -0.035 0.000 2.158 65 E HA 0.286 4.636 4.350 -0.000 0.000 0.271 65 E C -0.378 176.063 176.600 -0.265 0.000 0.911 65 E CA -0.773 55.547 56.400 -0.134 0.000 0.767 65 E CB 1.564 31.189 29.700 -0.126 0.000 1.120 65 E HN 0.554 nan 8.360 nan 0.000 0.405 66 K N 2.953 123.156 120.400 -0.328 0.000 2.412 66 K HA 0.402 4.721 4.320 -0.000 0.000 0.202 66 K C -0.416 175.875 176.600 -0.515 0.000 1.102 66 K CA 0.054 56.143 56.287 -0.331 0.000 1.027 66 K CB 0.741 33.176 32.500 -0.108 0.000 0.931 66 K HN 0.500 nan 8.250 nan 0.000 0.557 67 I N 1.907 122.143 120.570 -0.557 0.000 2.389 67 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 67 I C -1.068 174.724 176.117 -0.541 0.000 0.999 67 I CA -1.091 59.987 61.300 -0.370 0.000 1.129 67 I CB 1.152 39.123 38.000 -0.048 0.000 1.288 67 I HN -0.071 nan 8.210 nan 0.000 0.444 68 Y N 4.590 124.815 120.300 -0.125 0.000 2.420 68 Y HA 0.401 4.951 4.550 0.000 0.000 0.334 68 Y C 0.270 175.889 175.900 -0.468 0.000 1.094 68 Y CA -0.937 57.036 58.100 -0.212 0.000 1.126 68 Y CB 1.146 39.519 38.460 -0.146 0.000 1.217 68 Y HN 0.396 nan 8.280 nan 0.000 0.462 69 K N 2.997 123.181 120.400 -0.360 0.000 2.258 69 K HA 0.295 4.615 4.320 -0.000 0.000 0.284 69 K C -0.097 176.356 176.600 -0.245 0.000 1.051 69 K CA -0.267 55.679 56.287 -0.568 0.000 0.923 69 K CB 0.455 32.740 32.500 -0.358 0.000 1.046 69 K HN 0.697 nan 8.250 nan 0.000 0.474 70 I N 1.735 122.160 120.570 -0.242 0.000 2.685 70 I HA 0.084 4.254 4.170 -0.000 0.000 0.251 70 I C 0.861 176.918 176.117 -0.100 0.000 1.102 70 I CA 0.738 61.949 61.300 -0.148 0.000 1.442 70 I CB -0.612 37.296 38.000 -0.153 0.000 1.194 70 I HN 0.725 nan 8.210 nan 0.000 0.448 71 D N -0.642 119.702 120.400 -0.093 0.000 2.798 71 D HA 0.173 4.813 4.640 -0.000 0.000 0.308 71 D C 0.896 177.242 176.300 0.076 0.000 1.187 71 D CA -0.303 53.706 54.000 0.015 0.000 1.033 71 D CB 1.539 42.388 40.800 0.081 0.000 1.445 71 D HN -0.215 nan 8.370 nan 0.000 0.550 72 E N -0.398 119.913 120.200 0.186 0.000 2.110 72 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 72 E C 1.163 177.920 176.600 0.263 0.000 0.988 72 E CA 1.206 57.722 56.400 0.194 0.000 0.804 72 E CB -0.192 29.595 29.700 0.145 0.000 0.745 72 E HN 0.469 nan 8.360 nan 0.000 0.458 73 H N -1.329 117.779 119.070 0.063 0.000 2.505 73 H HA 0.432 4.988 4.556 -0.000 0.000 0.286 73 H C 0.256 175.629 175.328 0.076 0.000 1.072 73 H CA -0.315 55.781 56.048 0.080 0.000 1.141 73 H CB -0.366 29.434 29.762 0.063 0.000 1.550 73 H HN -0.031 nan 8.280 nan 0.000 0.547 74 I N 1.525 121.986 120.570 -0.182 0.000 2.692 74 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 74 I C -0.463 175.508 176.117 -0.244 0.000 1.200 74 I CA -0.976 60.178 61.300 -0.243 0.000 1.036 74 I CB 2.512 40.285 38.000 -0.379 0.000 1.258 74 I HN 0.292 nan 8.210 nan 0.000 0.421 75 C N 3.204 122.373 119.300 -0.217 0.000 3.044 75 C HA 1.058 5.519 4.460 -0.000 0.000 0.315 75 C C -0.343 174.560 174.990 -0.144 0.000 1.320 75 C CA -0.551 58.245 59.018 -0.370 0.000 1.582 75 C CB 1.327 28.731 27.740 -0.559 0.000 2.039 75 C HN 1.028 nan 8.230 nan 0.000 0.466 76 A N 0.159 122.924 122.820 -0.090 0.000 2.594 76 A HA 0.976 5.296 4.320 -0.000 0.000 0.295 76 A C -0.726 176.922 177.584 0.106 0.000 1.071 76 A CA 0.151 52.197 52.037 0.015 0.000 0.685 76 A CB 1.039 20.040 19.000 0.002 0.000 1.285 76 A HN 2.538 nan 8.150 nan 0.000 0.405 77 A N 0.076 122.953 122.820 0.095 0.000 2.356 77 A HA 0.946 5.266 4.320 -0.000 0.000 0.323 77 A C -0.129 177.527 177.584 0.120 0.000 1.119 77 A CA -0.151 51.957 52.037 0.118 0.000 0.790 77 A CB 1.631 20.665 19.000 0.057 0.000 1.273 77 A HN 1.597 nan 8.150 nan 0.000 0.452 78 T N -0.393 114.252 114.554 0.152 0.000 2.906 78 T HA 0.717 5.067 4.350 -0.000 0.000 0.295 78 T C -0.931 173.812 174.700 0.072 0.000 1.075 78 T CA -0.218 61.938 62.100 0.094 0.000 1.005 78 T CB 1.382 70.299 68.868 0.083 0.000 1.136 78 T HN 1.328 nan 8.240 nan 0.000 0.498 79 S N 1.045 116.773 115.700 0.046 0.000 2.543 79 S HA 0.776 5.245 4.470 -0.000 0.000 0.271 79 S C -0.140 174.483 174.600 0.038 0.000 1.148 79 S CA 0.650 58.874 58.200 0.040 0.000 0.914 79 S CB 0.820 64.037 63.200 0.029 0.000 1.096 79 S HN 1.727 nan 8.310 nan 0.000 0.471 80 G N 2.904 111.728 108.800 0.039 0.000 2.295 80 G HA2 0.008 3.968 3.960 -0.000 0.000 0.195 80 G HA3 0.008 3.968 3.960 -0.000 0.000 0.195 80 G C -1.672 173.253 174.900 0.041 0.000 1.269 80 G CA -0.780 44.345 45.100 0.041 0.000 1.170 80 G HN 0.848 nan 8.290 nan 0.000 0.511 81 L N 1.627 122.877 121.223 0.045 0.000 2.654 81 L HA 0.111 4.451 4.340 -0.000 0.000 0.271 81 L C 2.320 179.214 176.870 0.041 0.000 1.169 81 L CA 0.647 55.511 54.840 0.040 0.000 0.947 81 L CB 0.221 42.305 42.059 0.042 0.000 1.232 81 L HN 0.642 nan 8.230 nan 0.000 0.486 82 V N 5.363 125.297 119.914 0.034 0.000 2.332 82 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 82 V C 2.295 178.402 176.094 0.022 0.000 1.055 82 V CA 2.219 64.539 62.300 0.032 0.000 1.038 82 V CB -0.018 31.826 31.823 0.036 0.000 0.651 82 V HN 0.989 nan 8.190 nan 0.000 0.450 83 A N -0.751 122.084 122.820 0.025 0.000 1.898 83 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 83 A C 1.923 179.531 177.584 0.039 0.000 1.181 83 A CA 1.945 53.996 52.037 0.023 0.000 0.620 83 A CB -0.711 18.303 19.000 0.022 0.000 0.819 83 A HN 0.603 nan 8.150 nan 0.000 0.442 84 D N 0.182 120.624 120.400 0.070 0.000 2.117 84 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 84 D C 2.245 178.602 176.300 0.095 0.000 0.987 84 D CA 1.530 55.628 54.000 0.163 0.000 0.829 84 D CB -0.456 40.484 40.800 0.233 0.000 0.961 84 D HN 0.405 nan 8.370 nan 0.000 0.460 85 A N 0.974 123.806 122.820 0.021 0.000 1.892 85 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 85 A C 2.172 179.663 177.584 -0.154 0.000 1.188 85 A CA 1.532 53.527 52.037 -0.070 0.000 0.631 85 A CB -0.485 18.481 19.000 -0.057 0.000 0.822 85 A HN 0.089 nan 8.150 nan 0.000 0.447 86 R N -0.595 119.831 120.500 -0.124 0.000 2.097 86 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 86 R C 2.343 178.558 176.300 -0.142 0.000 1.135 86 R CA 2.203 58.206 56.100 -0.162 0.000 0.934 86 R CB -0.934 29.318 30.300 -0.081 0.000 0.846 86 R HN 0.653 nan 8.270 nan 0.000 0.431 87 V N -0.187 119.691 119.914 -0.061 0.000 2.490 87 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 87 V C 2.095 178.112 176.094 -0.127 0.000 1.061 87 V CA 1.589 63.865 62.300 -0.040 0.000 1.064 87 V CB -0.497 31.381 31.823 0.093 0.000 0.670 87 V HN 0.141 nan 8.190 nan 0.000 0.461 88 L N 0.863 121.975 121.223 -0.184 0.000 2.056 88 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 88 L C 2.486 179.202 176.870 -0.257 0.000 1.078 88 L CA 2.555 57.224 54.840 -0.284 0.000 0.749 88 L CB -0.779 41.080 42.059 -0.333 0.000 0.901 88 L HN 0.659 nan 8.230 nan 0.000 0.433 89 I N -3.827 116.583 120.570 -0.266 0.000 2.439 89 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 89 I C 2.076 178.058 176.117 -0.224 0.000 1.139 89 I CA 1.593 62.730 61.300 -0.271 0.000 1.438 89 I CB -0.617 37.133 38.000 -0.416 0.000 1.085 89 I HN 0.158 nan 8.210 nan 0.000 0.427 90 D N 1.293 121.569 120.400 -0.207 0.000 2.144 90 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 90 D C 2.289 178.480 176.300 -0.181 0.000 0.978 90 D CA 1.011 54.913 54.000 -0.162 0.000 0.833 90 D CB 0.041 40.764 40.800 -0.128 0.000 0.961 90 D HN 0.162 nan 8.370 nan 0.000 0.470 91 R N 0.590 120.948 120.500 -0.237 0.000 2.091 91 R HA -0.026 4.314 4.340 -0.000 0.000 0.238 91 R C 1.909 178.043 176.300 -0.277 0.000 1.136 91 R CA 1.850 57.751 56.100 -0.333 0.000 0.959 91 R CB -0.944 29.035 30.300 -0.534 0.000 0.856 91 R HN 0.186 nan 8.270 nan 0.000 0.437 92 A N 0.223 122.904 122.820 -0.232 0.000 1.969 92 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 92 A C 2.205 179.704 177.584 -0.141 0.000 1.169 92 A CA 1.442 53.372 52.037 -0.177 0.000 0.635 92 A CB -0.394 18.510 19.000 -0.161 0.000 0.810 92 A HN 0.379 nan 8.150 nan 0.000 0.445 93 R N -0.504 119.914 120.500 -0.137 0.000 2.066 93 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 93 R C 2.004 178.251 176.300 -0.089 0.000 1.131 93 R CA 1.618 57.657 56.100 -0.102 0.000 0.955 93 R CB -0.467 29.776 30.300 -0.095 0.000 0.851 93 R HN 0.556 nan 8.270 nan 0.000 0.432 94 I N 0.563 121.069 120.570 -0.108 0.000 2.163 94 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 94 I C 2.346 178.410 176.117 -0.089 0.000 1.085 94 I CA 1.294 62.536 61.300 -0.096 0.000 1.347 94 I CB -0.251 37.677 38.000 -0.120 0.000 1.044 94 I HN 0.147 nan 8.210 nan 0.000 0.408 95 E N 1.055 121.187 120.200 -0.113 0.000 2.070 95 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 95 E C 2.140 178.712 176.600 -0.048 0.000 1.004 95 E CA 1.866 58.212 56.400 -0.090 0.000 0.805 95 E CB -0.272 29.360 29.700 -0.113 0.000 0.744 95 E HN 0.475 nan 8.360 nan 0.000 0.451 96 A N 0.215 123.007 122.820 -0.046 0.000 1.902 96 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 96 A C 2.092 179.681 177.584 0.009 0.000 1.181 96 A CA 1.596 53.629 52.037 -0.007 0.000 0.623 96 A CB -0.505 18.488 19.000 -0.013 0.000 0.818 96 A HN 0.189 nan 8.150 nan 0.000 0.443 97 Q N -0.255 119.537 119.800 -0.012 0.000 2.079 97 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 97 Q C 2.127 178.116 176.000 -0.017 0.000 0.974 97 Q CA 1.174 56.971 55.803 -0.010 0.000 0.840 97 Q CB -0.499 28.226 28.738 -0.022 0.000 0.898 97 Q HN 0.774 nan 8.270 nan 0.000 0.430 98 I N 1.083 121.634 120.570 -0.031 0.000 2.208 98 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 98 I C 2.112 178.206 176.117 -0.038 0.000 1.097 98 I CA 1.282 62.555 61.300 -0.045 0.000 1.363 98 I CB -0.302 37.667 38.000 -0.052 0.000 1.051 98 I HN 0.256 nan 8.210 nan 0.000 0.413 99 N N 0.923 119.632 118.700 0.015 0.000 2.104 99 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 99 N C 1.961 177.522 175.510 0.085 0.000 1.024 99 N CA 1.478 54.585 53.050 0.095 0.000 0.853 99 N CB -0.007 38.562 38.487 0.136 0.000 1.008 99 N HN 0.152 nan 8.380 nan 0.000 0.424 100 R N -0.046 120.483 120.500 0.048 0.000 2.081 100 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 100 R C 2.164 178.462 176.300 -0.003 0.000 1.131 100 R CA 0.867 56.990 56.100 0.037 0.000 0.960 100 R CB -0.484 29.831 30.300 0.025 0.000 0.856 100 R HN 0.312 nan 8.270 nan 0.000 0.436 101 L N 0.574 121.776 121.223 -0.035 0.000 2.083 101 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 101 L C 2.314 179.116 176.870 -0.113 0.000 1.083 101 L CA 2.020 56.823 54.840 -0.062 0.000 0.752 101 L CB -0.372 41.648 42.059 -0.065 0.000 0.899 101 L HN 0.328 nan 8.230 nan 0.000 0.433 102 T N -3.137 111.293 114.554 -0.206 0.000 3.044 102 T HA -0.079 4.271 4.350 -0.000 0.000 0.255 102 T C 1.125 175.539 174.700 -0.477 0.000 1.073 102 T CA 0.444 62.298 62.100 -0.409 0.000 1.125 102 T CB -0.040 68.438 68.868 -0.650 0.000 0.908 102 T HN 0.379 nan 8.240 nan 0.000 0.480 103 Y N 0.469 120.766 120.300 -0.005 0.000 2.527 103 Y HA 0.382 4.932 4.550 0.000 0.000 0.247 103 Y C 0.648 176.545 175.900 -0.006 0.000 1.138 103 Y CA -0.915 57.182 58.100 -0.004 0.000 1.228 103 Y CB 0.240 38.698 38.460 -0.003 0.000 1.252 103 Y HN 0.198 nan 8.280 nan 0.000 0.531 104 D N 1.688 122.148 120.400 0.101 0.000 2.772 104 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 104 D C -0.662 175.677 176.300 0.065 0.000 1.143 104 D CA 1.077 55.112 54.000 0.059 0.000 0.700 104 D CB -0.781 40.045 40.800 0.042 0.000 1.076 104 D HN 0.596 nan 8.370 nan 0.000 0.430 105 E N -0.424 119.830 120.200 0.090 0.000 2.366 105 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 105 E C -2.601 174.033 176.600 0.055 0.000 0.923 105 E CA -1.868 54.565 56.400 0.055 0.000 0.761 105 E CB 2.237 31.966 29.700 0.050 0.000 1.231 105 E HN -0.004 nan 8.360 nan 0.000 0.443 106 P HA 0.096 nan 4.420 nan 0.000 0.271 106 P C -0.228 177.132 177.300 0.100 0.000 1.216 106 P CA -0.044 63.068 63.100 0.020 0.000 0.776 106 P CB 0.979 32.547 31.700 -0.220 0.000 0.881 107 I N 2.673 123.351 120.570 0.180 0.000 2.696 107 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 107 I C 0.952 177.201 176.117 0.219 0.000 1.129 107 I CA -0.076 61.312 61.300 0.147 0.000 1.410 107 I CB 1.007 39.062 38.000 0.092 0.000 1.399 107 I HN 0.425 nan 8.210 nan 0.000 0.579 108 T N 3.485 118.115 114.554 0.127 0.000 2.899 108 T HA 0.155 4.505 4.350 -0.000 0.000 0.295 108 T C 1.230 175.961 174.700 0.052 0.000 1.033 108 T CA -0.823 61.356 62.100 0.131 0.000 1.084 108 T CB 1.472 70.382 68.868 0.070 0.000 0.979 108 T HN 0.420 nan 8.240 nan 0.000 0.532 109 V N 1.916 121.860 119.914 0.050 0.000 2.407 109 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 109 V C 2.819 178.846 176.094 -0.111 0.000 1.055 109 V CA 2.103 64.401 62.300 -0.004 0.000 1.049 109 V CB -0.992 30.901 31.823 0.117 0.000 0.662 109 V HN 1.024 nan 8.190 nan 0.000 0.455 110 K N -0.158 120.179 120.400 -0.106 0.000 2.026 110 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 110 K C 2.314 178.741 176.600 -0.289 0.000 1.048 110 K CA 1.606 57.668 56.287 -0.375 0.000 0.929 110 K CB -0.135 32.305 32.500 -0.100 0.000 0.713 110 K HN 0.305 nan 8.250 nan 0.000 0.439 111 E N 1.042 121.164 120.200 -0.130 0.000 2.051 111 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 111 E C 2.025 178.569 176.600 -0.093 0.000 0.991 111 E CA 0.903 57.251 56.400 -0.087 0.000 0.799 111 E CB -0.371 29.309 29.700 -0.033 0.000 0.748 111 E HN 0.263 nan 8.360 nan 0.000 0.449 112 L N 0.745 121.912 121.223 -0.092 0.000 2.043 112 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 112 L C 2.190 178.989 176.870 -0.119 0.000 1.075 112 L CA 2.381 57.166 54.840 -0.091 0.000 0.752 112 L CB -0.799 41.205 42.059 -0.093 0.000 0.891 112 L HN 0.083 nan 8.230 nan 0.000 0.432 113 A N -0.590 122.118 122.820 -0.186 0.000 1.858 113 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 113 A C 2.326 179.826 177.584 -0.140 0.000 1.190 113 A CA 2.082 54.000 52.037 -0.199 0.000 0.617 113 A CB -0.582 18.172 19.000 -0.410 0.000 0.827 113 A HN 0.516 nan 8.150 nan 0.000 0.443 114 K N -0.166 120.142 120.400 -0.153 0.000 2.074 114 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 114 K C 2.128 178.712 176.600 -0.027 0.000 1.048 114 K CA 1.790 58.031 56.287 -0.078 0.000 0.926 114 K CB -0.200 32.258 32.500 -0.070 0.000 0.713 114 K HN 0.441 nan 8.250 nan 0.000 0.444 115 K N 0.809 121.189 120.400 -0.033 0.000 2.026 115 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 115 K C 2.178 178.790 176.600 0.021 0.000 1.048 115 K CA 1.667 57.952 56.287 -0.004 0.000 0.929 115 K CB -0.252 32.234 32.500 -0.025 0.000 0.713 115 K HN 0.284 nan 8.250 nan 0.000 0.439 116 I N -1.468 119.093 120.570 -0.016 0.000 2.676 116 I HA -0.182 3.988 4.170 -0.000 0.000 0.259 116 I C 2.074 178.234 176.117 0.072 0.000 1.194 116 I CA 0.735 62.042 61.300 0.012 0.000 1.473 116 I CB -0.602 37.357 38.000 -0.068 0.000 1.096 116 I HN 0.049 nan 8.210 nan 0.000 0.443 117 C N 1.606 120.929 119.300 0.037 0.000 2.457 117 C HA -0.076 4.384 4.460 -0.000 0.000 0.278 117 C C 2.406 177.448 174.990 0.087 0.000 1.309 117 C CA 0.879 59.926 59.018 0.048 0.000 1.735 117 C CB -0.928 26.826 27.740 0.024 0.000 1.992 117 C HN 0.546 nan 8.230 nan 0.000 0.493 118 D N 0.093 120.554 120.400 0.101 0.000 2.178 118 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 118 D C 1.725 178.146 176.300 0.201 0.000 0.974 118 D CA 0.852 54.928 54.000 0.127 0.000 0.841 118 D CB -0.439 40.427 40.800 0.110 0.000 0.953 118 D HN 0.444 nan 8.370 nan 0.000 0.478 119 F N 2.132 122.118 119.950 0.060 0.000 2.075 119 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 119 F C 2.025 177.965 175.800 0.234 0.000 1.113 119 F CA 1.494 59.563 58.000 0.114 0.000 1.218 119 F CB -0.131 38.868 39.000 -0.002 0.000 0.984 119 F HN -0.201 nan 8.300 nan 0.000 0.472 120 K N -0.237 120.202 120.400 0.065 0.000 2.103 120 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 120 K C 2.226 178.929 176.600 0.171 0.000 1.048 120 K CA 1.395 57.720 56.287 0.064 0.000 0.930 120 K CB -0.440 32.081 32.500 0.036 0.000 0.716 120 K HN 0.313 nan 8.250 nan 0.000 0.444 121 Q N 1.521 121.401 119.800 0.133 0.000 2.135 121 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 121 Q C 1.832 177.913 176.000 0.136 0.000 0.981 121 Q CA 1.709 57.581 55.803 0.116 0.000 0.856 121 Q CB 0.053 28.848 28.738 0.095 0.000 0.902 121 Q HN 0.487 nan 8.270 nan 0.000 0.425 122 Q N -1.043 118.859 119.800 0.170 0.000 2.119 122 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 122 Q C 1.471 177.542 176.000 0.119 0.000 0.972 122 Q CA 1.266 57.181 55.803 0.186 0.000 0.847 122 Q CB -0.194 28.578 28.738 0.057 0.000 0.903 122 Q HN 0.500 nan 8.270 nan 0.000 0.433 123 Y N -0.090 120.203 120.300 -0.011 0.000 2.619 123 Y HA -0.068 4.482 4.550 -0.000 0.000 0.308 123 Y C 1.856 177.727 175.900 -0.047 0.000 1.192 123 Y CA 0.565 58.625 58.100 -0.066 0.000 1.319 123 Y CB 0.334 38.674 38.460 -0.199 0.000 1.030 123 Y HN 0.026 nan 8.280 nan 0.000 0.517 124 T N -0.844 113.765 114.554 0.092 0.000 3.014 124 T HA -0.035 4.315 4.350 -0.000 0.000 0.250 124 T C 1.203 175.851 174.700 -0.087 0.000 1.060 124 T CA 0.530 62.632 62.100 0.002 0.000 1.040 124 T CB 0.152 69.026 68.868 0.009 0.000 0.971 124 T HN 0.538 nan 8.240 nan 0.000 0.497 125 Q N -0.709 119.035 119.800 -0.092 0.000 2.063 125 Q HA 0.205 4.545 4.340 -0.000 0.000 0.245 125 Q C -1.036 174.720 176.000 -0.407 0.000 0.828 125 Q CA -0.393 55.259 55.803 -0.252 0.000 1.089 125 Q CB 0.127 28.683 28.738 -0.304 0.000 1.232 125 Q HN 0.341 nan 8.270 nan 0.000 0.445 126 Y N 0.444 120.666 120.300 -0.130 0.000 2.525 126 Y HA 0.414 4.964 4.550 -0.000 0.000 0.365 126 Y C 1.526 177.351 175.900 -0.124 0.000 0.929 126 Y CA 0.016 58.035 58.100 -0.135 0.000 1.196 126 Y CB 0.977 39.324 38.460 -0.189 0.000 1.232 126 Y HN 0.375 nan 8.280 nan 0.000 0.613 127 G N 1.096 109.892 108.800 -0.006 0.000 3.410 127 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.391 127 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.391 127 G C 1.657 176.550 174.900 -0.010 0.000 2.137 127 G CA 1.071 46.164 45.100 -0.011 0.000 2.420 127 G HN 0.771 nan 8.290 nan 0.000 0.917 128 G N -0.536 108.260 108.800 -0.007 0.000 3.332 128 G HA2 0.462 4.422 3.960 -0.000 0.000 0.242 128 G HA3 0.462 4.422 3.960 -0.000 0.000 0.242 128 G C -0.284 174.593 174.900 -0.037 0.000 1.276 128 G CA 0.838 45.926 45.100 -0.021 0.000 0.988 128 G HN 1.046 nan 8.290 nan 0.000 0.517 129 V N -0.609 119.279 119.914 -0.043 0.000 3.216 129 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 129 V C -0.872 175.209 176.094 -0.021 0.000 1.286 129 V CA -1.311 60.962 62.300 -0.043 0.000 1.048 129 V CB 2.671 34.409 31.823 -0.143 0.000 1.081 129 V HN 0.563 nan 8.190 nan 0.000 0.442 130 R N 2.808 123.298 120.500 -0.016 0.000 2.873 130 R HA 0.781 5.121 4.340 -0.000 0.000 0.264 130 R C -2.900 173.354 176.300 -0.075 0.000 1.026 130 R CA -1.935 54.143 56.100 -0.036 0.000 1.002 130 R CB 1.466 31.737 30.300 -0.048 0.000 1.174 130 R HN 0.374 nan 8.270 nan 0.000 0.488 131 P HA 0.086 nan 4.420 nan 0.000 0.274 131 P C -1.069 176.120 177.300 -0.186 0.000 1.246 131 P CA -0.245 62.823 63.100 -0.054 0.000 0.795 131 P CB 0.311 32.024 31.700 0.023 0.000 1.006 132 F N 0.117 120.024 119.950 -0.072 0.000 2.445 132 F HA 0.296 4.823 4.527 -0.000 0.000 0.359 132 F C 1.715 177.495 175.800 -0.033 0.000 1.101 132 F CA 0.220 58.164 58.000 -0.093 0.000 1.177 132 F CB 0.082 38.998 39.000 -0.140 0.000 1.110 132 F HN 0.266 nan 8.300 nan 0.000 0.522 133 G N 3.557 112.423 108.800 0.110 0.000 3.284 133 G HA2 0.373 4.333 3.960 -0.000 0.000 0.251 133 G HA3 0.373 4.333 3.960 -0.000 0.000 0.251 133 G C -0.750 174.207 174.900 0.096 0.000 0.913 133 G CA 0.025 45.178 45.100 0.088 0.000 1.947 133 G HN 0.575 nan 8.290 nan 0.000 0.635 134 V N -1.045 118.936 119.914 0.112 0.000 3.048 134 V HA 0.833 4.953 4.120 -0.000 0.000 0.303 134 V C -1.105 175.020 176.094 0.051 0.000 1.214 134 V CA -0.738 61.605 62.300 0.072 0.000 0.984 134 V CB 2.065 33.924 31.823 0.060 0.000 1.054 134 V HN 0.261 nan 8.190 nan 0.000 0.430 135 S N 4.773 120.494 115.700 0.035 0.000 2.532 135 S HA 0.895 5.365 4.470 -0.000 0.000 0.301 135 S C -1.050 173.559 174.600 0.015 0.000 1.083 135 S CA -0.657 57.560 58.200 0.027 0.000 1.025 135 S CB 1.295 64.512 63.200 0.029 0.000 1.056 135 S HN 0.806 nan 8.310 nan 0.000 0.494 136 L N 3.364 124.595 121.223 0.013 0.000 2.354 136 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 136 L C -1.033 175.851 176.870 0.024 0.000 1.008 136 L CA -0.833 54.014 54.840 0.011 0.000 0.819 136 L CB 1.839 43.892 42.059 -0.010 0.000 1.339 136 L HN 0.465 nan 8.230 nan 0.000 0.420 137 L N 3.604 124.844 121.223 0.027 0.000 2.316 137 L HA 0.535 4.875 4.340 -0.000 0.000 0.280 137 L C -0.859 176.039 176.870 0.046 0.000 1.006 137 L CA -0.308 54.550 54.840 0.030 0.000 0.836 137 L CB 1.667 43.734 42.059 0.013 0.000 1.221 137 L HN 0.471 nan 8.230 nan 0.000 0.418 138 I N 3.438 124.054 120.570 0.078 0.000 2.330 138 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 138 I C 0.110 176.291 176.117 0.108 0.000 1.001 138 I CA -0.262 61.081 61.300 0.073 0.000 1.193 138 I CB 1.772 39.815 38.000 0.071 0.000 1.345 138 I HN 0.565 nan 8.210 nan 0.000 0.461 139 A N 4.708 127.567 122.820 0.065 0.000 2.371 139 A HA 0.990 5.310 4.320 -0.000 0.000 0.311 139 A C -0.201 177.421 177.584 0.063 0.000 1.068 139 A CA -0.420 51.665 52.037 0.081 0.000 0.744 139 A CB 1.712 20.763 19.000 0.085 0.000 1.239 139 A HN 0.848 nan 8.150 nan 0.000 0.435 140 G N -0.880 107.969 108.800 0.082 0.000 2.554 140 G HA2 0.570 4.530 3.960 -0.000 0.000 0.306 140 G HA3 0.570 4.530 3.960 -0.000 0.000 0.306 140 G C -1.935 173.035 174.900 0.117 0.000 1.320 140 G CA -0.263 44.874 45.100 0.062 0.000 0.800 140 G HN 1.261 nan 8.290 nan 0.000 0.481 141 V N 1.540 121.546 119.914 0.154 0.000 2.447 141 V HA 0.385 4.505 4.120 -0.000 0.000 0.292 141 V C -0.444 175.782 176.094 0.220 0.000 1.021 141 V CA -0.665 61.738 62.300 0.171 0.000 0.850 141 V CB 1.194 33.110 31.823 0.156 0.000 1.005 141 V HN 0.751 nan 8.190 nan 0.000 0.426 142 D N 2.885 123.393 120.400 0.180 0.000 2.256 142 D HA 0.025 4.665 4.640 -0.000 0.000 0.279 142 D C 1.625 177.988 176.300 0.105 0.000 1.209 142 D CA 0.708 54.808 54.000 0.166 0.000 0.946 142 D CB 0.391 41.273 40.800 0.136 0.000 0.914 142 D HN 0.775 nan 8.370 nan 0.000 0.278 143 E N 0.146 120.393 120.200 0.079 0.000 2.452 143 E HA 0.179 4.529 4.350 -0.000 0.000 0.197 143 E C 0.435 177.070 176.600 0.058 0.000 1.022 143 E CA 0.173 56.606 56.400 0.056 0.000 0.890 143 E CB 0.883 30.608 29.700 0.041 0.000 0.918 143 E HN -0.018 nan 8.360 nan 0.000 0.496 147 K N 1.051 121.489 120.400 0.062 0.000 2.502 147 K HA 0.771 5.091 4.320 -0.000 0.000 0.257 147 K C -1.755 174.830 176.600 -0.025 0.000 0.938 147 K CA -0.959 55.328 56.287 -0.000 0.000 0.819 147 K CB 2.977 35.544 32.500 0.113 0.000 1.333 147 K HN 0.343 nan 8.250 nan 0.000 0.434 148 L N 2.318 123.421 121.223 -0.200 0.000 2.439 148 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 148 L C -2.019 174.674 176.870 -0.294 0.000 0.972 148 L CA -0.372 54.391 54.840 -0.129 0.000 0.836 148 L CB 1.208 43.216 42.059 -0.084 0.000 1.255 148 L HN 0.572 nan 8.230 nan 0.000 0.404 149 Y N 2.122 122.460 120.300 0.062 0.000 2.499 149 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 149 Y C -0.494 175.445 175.900 0.066 0.000 0.987 149 Y CA -0.677 57.476 58.100 0.088 0.000 1.044 149 Y CB 2.167 40.659 38.460 0.053 0.000 1.245 149 Y HN 0.649 nan 8.280 nan 0.000 0.461 150 E N -0.153 120.203 120.200 0.259 0.000 2.248 150 E HA 0.616 4.966 4.350 -0.000 0.000 0.267 150 E C -1.116 175.572 176.600 0.146 0.000 0.877 150 E CA -0.871 55.602 56.400 0.122 0.000 0.759 150 E CB 1.727 31.409 29.700 -0.030 0.000 1.182 150 E HN 0.500 nan 8.360 nan 0.000 0.418 151 T N 0.036 114.642 114.554 0.087 0.000 2.945 151 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 151 T C -0.667 174.070 174.700 0.062 0.000 1.025 151 T CA -0.873 61.272 62.100 0.074 0.000 1.039 151 T CB 1.479 70.371 68.868 0.040 0.000 1.068 151 T HN 0.559 nan 8.240 nan 0.000 0.497 152 D N 0.599 121.038 120.400 0.065 0.000 2.340 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.240 152 D C -1.883 174.455 176.300 0.063 0.000 1.001 152 D CA -2.486 51.552 54.000 0.064 0.000 0.888 152 D CB 2.054 42.896 40.800 0.071 0.000 1.310 152 D HN 0.178 nan 8.370 nan 0.000 0.474 153 P HA -0.133 nan 4.420 nan 0.000 0.220 153 P C 0.852 178.204 177.300 0.086 0.000 1.144 153 P CA 1.157 64.311 63.100 0.090 0.000 0.800 153 P CB 0.085 31.836 31.700 0.085 0.000 0.772 154 S N -2.373 113.364 115.700 0.063 0.000 2.470 154 S HA 0.193 4.663 4.470 -0.000 0.000 0.225 154 S C 1.667 176.302 174.600 0.059 0.000 1.006 154 S CA 0.757 58.987 58.200 0.049 0.000 0.934 154 S CB -0.911 62.309 63.200 0.033 0.000 0.778 154 S HN 0.261 nan 8.310 nan 0.000 0.517 155 G N 0.532 109.370 108.800 0.064 0.000 2.154 155 G HA2 0.048 4.008 3.960 -0.000 0.000 0.186 155 G HA3 0.048 4.008 3.960 -0.000 0.000 0.186 155 G C 0.114 175.048 174.900 0.057 0.000 1.000 155 G CA -0.226 44.912 45.100 0.063 0.000 0.664 155 G HN 1.163 nan 8.290 nan 0.000 0.513 156 A N 0.321 123.177 122.820 0.060 0.000 2.401 156 A HA 0.739 5.059 4.320 -0.000 0.000 0.259 156 A C 0.268 177.901 177.584 0.081 0.000 1.103 156 A CA 0.042 52.118 52.037 0.066 0.000 0.789 156 A CB 0.723 19.764 19.000 0.067 0.000 1.035 156 A HN 0.958 nan 8.150 nan 0.000 0.491 157 L N 2.854 124.129 121.223 0.086 0.000 2.334 157 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 157 L C -1.121 175.848 176.870 0.165 0.000 1.014 157 L CA -0.695 54.217 54.840 0.120 0.000 0.815 157 L CB 1.472 43.575 42.059 0.074 0.000 1.268 157 L HN 0.688 nan 8.230 nan 0.000 0.428 158 L N 3.736 125.112 121.223 0.255 0.000 2.505 158 L HA 0.368 4.708 4.340 -0.000 0.000 0.266 158 L C -0.812 176.206 176.870 0.246 0.000 0.954 158 L CA -0.481 54.486 54.840 0.210 0.000 0.852 158 L CB 2.482 44.666 42.059 0.208 0.000 1.282 158 L HN 0.571 nan 8.230 nan 0.000 0.403 159 E N 2.396 122.612 120.200 0.027 0.000 2.167 159 E HA 0.377 4.726 4.350 -0.000 0.000 0.284 159 E C -1.641 174.809 176.600 -0.250 0.000 1.016 159 E CA -0.368 55.883 56.400 -0.250 0.000 0.817 159 E CB 0.909 30.377 29.700 -0.386 0.000 1.080 159 E HN 0.324 nan 8.360 nan 0.000 0.397 160 Y N 2.515 122.670 120.300 -0.241 0.000 2.528 160 Y HA 0.271 4.821 4.550 -0.000 0.000 0.335 160 Y C 1.134 176.887 175.900 -0.245 0.000 1.093 160 Y CA -0.678 57.304 58.100 -0.197 0.000 1.134 160 Y CB 1.650 40.015 38.460 -0.159 0.000 1.253 160 Y HN 0.457 nan 8.280 nan 0.000 0.478 161 K N 1.194 121.520 120.400 -0.122 0.000 2.166 161 K HA 0.471 4.791 4.320 -0.000 0.000 0.201 161 K C -0.255 176.058 176.600 -0.479 0.000 1.052 161 K CA 0.840 56.969 56.287 -0.264 0.000 0.969 161 K CB 0.404 32.713 32.500 -0.318 0.000 0.761 161 K HN 0.589 nan 8.250 nan 0.000 0.459 162 A N 0.496 123.013 122.820 -0.506 0.000 2.577 162 A HA 0.546 4.867 4.320 -0.000 0.000 0.297 162 A C -0.742 176.664 177.584 -0.296 0.000 1.060 162 A CA -0.473 51.187 52.037 -0.628 0.000 0.697 162 A CB 1.923 20.139 19.000 -1.307 0.000 1.281 162 A HN -0.006 nan 8.150 nan 0.000 0.402 163 T N -0.790 113.647 114.554 -0.195 0.000 2.660 163 T HA 0.844 5.194 4.350 -0.000 0.000 0.299 163 T C -1.465 173.235 174.700 0.001 0.000 1.763 163 T CA 0.680 62.719 62.100 -0.101 0.000 0.959 163 T CB 0.790 69.251 68.868 -0.679 0.000 1.935 163 T HN 2.649 nan 8.240 nan 0.000 0.470 164 A N 0.567 123.342 122.820 -0.075 0.000 2.610 164 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 164 A C -1.459 176.080 177.584 -0.074 0.000 1.086 164 A CA -0.549 51.469 52.037 -0.032 0.000 0.677 164 A CB 1.028 20.043 19.000 0.026 0.000 1.278 164 A HN 1.475 nan 8.150 nan 0.000 0.414 165 I N -2.107 118.438 120.570 -0.042 0.000 2.969 165 I HA 0.946 5.116 4.170 -0.000 0.000 0.307 165 I C 0.260 176.371 176.117 -0.009 0.000 1.149 165 I CA -0.362 60.920 61.300 -0.030 0.000 1.008 165 I CB 2.049 40.033 38.000 -0.025 0.000 1.232 165 I HN 2.179 nan 8.210 nan 0.000 0.435 166 G N 3.681 112.482 108.800 0.000 0.000 2.498 166 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.651 166 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.651 166 G C 0.081 174.982 174.900 0.002 0.000 1.284 166 G CA -0.141 44.962 45.100 0.005 0.000 0.950 166 G HN 1.195 nan 8.290 nan 0.000 0.511 167 M N -0.837 118.763 119.600 0.001 0.000 2.117 167 M HA 0.120 4.600 4.480 -0.000 0.000 0.262 167 M C 2.148 178.442 176.300 -0.009 0.000 1.065 167 M CA 2.813 58.113 55.300 -0.001 0.000 1.114 167 M CB -0.568 32.031 32.600 -0.002 0.000 1.361 167 M HN 1.301 nan 8.290 nan 0.000 0.408 168 G N 0.428 109.217 108.800 -0.019 0.000 2.882 168 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.206 168 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.206 168 G C 1.375 176.255 174.900 -0.035 0.000 1.155 168 G CA 0.249 45.329 45.100 -0.033 0.000 0.800 168 G HN 0.571 nan 8.290 nan 0.000 0.524 169 R N 0.813 121.301 120.500 -0.019 0.000 2.196 169 R HA -0.219 4.121 4.340 -0.000 0.000 0.227 169 R C 2.268 178.563 176.300 -0.008 0.000 1.108 169 R CA 2.302 58.394 56.100 -0.013 0.000 0.884 169 R CB -0.714 29.585 30.300 -0.002 0.000 0.839 169 R HN 0.480 nan 8.270 nan 0.000 0.431 170 N N -0.398 118.305 118.700 0.004 0.000 2.096 170 N HA -0.276 4.464 4.740 -0.000 0.000 0.195 170 N C 1.791 177.305 175.510 0.006 0.000 1.017 170 N CA 1.194 54.253 53.050 0.015 0.000 0.870 170 N CB -0.247 38.250 38.487 0.018 0.000 1.024 170 N HN 0.433 nan 8.380 nan 0.000 0.434 171 A N 1.060 123.870 122.820 -0.018 0.000 1.849 171 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 171 A C 2.456 180.006 177.584 -0.057 0.000 1.202 171 A CA 2.087 54.104 52.037 -0.034 0.000 0.629 171 A CB -1.258 17.704 19.000 -0.063 0.000 0.834 171 A HN 0.268 nan 8.150 nan 0.000 0.447 172 V N -0.752 119.084 119.914 -0.131 0.000 2.594 172 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 172 V C 2.101 178.099 176.094 -0.161 0.000 1.069 172 V CA 3.060 65.191 62.300 -0.282 0.000 1.082 172 V CB -1.381 30.225 31.823 -0.360 0.000 0.680 172 V HN 0.564 nan 8.190 nan 0.000 0.469 173 T N 0.597 115.153 114.554 0.004 0.000 2.737 173 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 173 T C 1.742 176.518 174.700 0.127 0.000 1.038 173 T CA 2.024 64.191 62.100 0.113 0.000 1.144 173 T CB -0.330 68.593 68.868 0.091 0.000 0.866 173 T HN 0.706 nan 8.240 nan 0.000 0.434 174 E N 0.319 120.571 120.200 0.086 0.000 2.110 174 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 174 E C 1.870 178.530 176.600 0.100 0.000 0.988 174 E CA 0.872 57.322 56.400 0.085 0.000 0.804 174 E CB -0.277 29.461 29.700 0.064 0.000 0.745 174 E HN 0.470 nan 8.360 nan 0.000 0.458 175 F N 0.873 120.783 119.950 -0.067 0.000 2.051 175 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 175 F C 1.893 177.705 175.800 0.020 0.000 1.122 175 F CA 1.358 59.306 58.000 -0.087 0.000 1.201 175 F CB -0.201 38.661 39.000 -0.230 0.000 0.978 175 F HN -0.108 nan 8.300 nan 0.000 0.472 176 F N 1.155 121.269 119.950 0.274 0.000 2.161 176 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 176 F C 2.459 178.299 175.800 0.067 0.000 1.089 176 F CA 1.597 59.699 58.000 0.169 0.000 1.282 176 F CB -1.419 37.674 39.000 0.155 0.000 1.010 176 F HN 0.087 nan 8.300 nan 0.000 0.485 177 E N 0.318 120.657 120.200 0.231 0.000 2.219 177 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 177 E C 1.842 178.484 176.600 0.070 0.000 0.998 177 E CA 1.602 58.083 56.400 0.135 0.000 0.818 177 E CB -0.058 29.701 29.700 0.098 0.000 0.741 177 E HN 0.360 nan 8.360 nan 0.000 0.477 178 K N -0.967 119.427 120.400 -0.010 0.000 2.240 178 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 178 K C 1.909 178.440 176.600 -0.115 0.000 1.053 178 K CA 0.592 56.831 56.287 -0.079 0.000 0.973 178 K CB 0.201 32.617 32.500 -0.140 0.000 0.924 178 K HN -0.045 nan 8.250 nan 0.000 0.477 179 E N 0.476 120.530 120.200 -0.243 0.000 2.112 179 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 179 E C 0.335 176.943 176.600 0.014 0.000 0.979 179 E CA 0.379 56.658 56.400 -0.202 0.000 0.814 179 E CB -0.327 29.073 29.700 -0.499 0.000 0.762 179 E HN 0.175 nan 8.360 nan 0.000 0.460 180 Y N 2.198 122.528 120.300 0.049 0.000 2.805 180 Y HA -0.071 4.479 4.550 -0.000 0.000 0.337 180 Y C 0.061 175.958 175.900 -0.004 0.000 1.252 180 Y CA 0.662 58.787 58.100 0.042 0.000 1.515 180 Y CB 0.376 38.842 38.460 0.009 0.000 1.305 180 Y HN -0.184 nan 8.280 nan 0.000 0.600 181 R N 4.055 123.944 120.500 -1.019 0.000 2.584 181 R HA 0.155 4.495 4.340 -0.000 0.000 0.276 181 R C -0.200 175.591 176.300 -0.850 0.000 1.046 181 R CA -0.825 54.879 56.100 -0.660 0.000 0.906 181 R CB 1.403 31.512 30.300 -0.319 0.000 1.215 181 R HN 0.580 nan 8.270 nan 0.000 0.449 182 D N 1.105 121.269 120.400 -0.394 0.000 2.265 182 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 182 D C 0.665 176.875 176.300 -0.149 0.000 0.977 182 D CA 1.543 55.433 54.000 -0.184 0.000 0.871 182 D CB 0.080 40.859 40.800 -0.035 0.000 0.925 182 D HN 0.597 nan 8.370 nan 0.000 0.485 183 D N -0.891 119.409 120.400 -0.167 0.000 2.402 183 D HA 0.035 4.675 4.640 -0.000 0.000 0.216 183 D C 0.473 176.713 176.300 -0.099 0.000 1.128 183 D CA -0.325 53.616 54.000 -0.098 0.000 0.833 183 D CB -0.386 40.374 40.800 -0.068 0.000 0.971 183 D HN 0.082 nan 8.370 nan 0.000 0.503 184 L N 1.350 122.474 121.223 -0.165 0.000 2.529 184 L HA 0.064 4.404 4.340 -0.000 0.000 0.287 184 L C 1.230 178.079 176.870 -0.036 0.000 1.241 184 L CA -0.118 54.653 54.840 -0.115 0.000 0.857 184 L CB 0.315 42.276 42.059 -0.163 0.000 1.113 184 L HN 0.185 nan 8.230 nan 0.000 0.504 185 S N 1.487 117.187 115.700 -0.001 0.000 2.669 185 S HA 0.166 4.636 4.470 -0.000 0.000 0.270 185 S C 0.795 175.444 174.600 0.082 0.000 1.225 185 S CA -0.544 57.689 58.200 0.054 0.000 0.991 185 S CB 0.815 64.051 63.200 0.060 0.000 0.987 185 S HN 0.518 nan 8.310 nan 0.000 0.552 186 F N 1.280 121.227 119.950 -0.005 0.000 2.069 186 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 186 F C 2.022 177.825 175.800 0.003 0.000 1.113 186 F CA 2.321 60.309 58.000 -0.020 0.000 1.214 186 F CB -0.515 38.453 39.000 -0.053 0.000 0.978 186 F HN 0.675 nan 8.300 nan 0.000 0.474 187 D N -0.058 120.438 120.400 0.159 0.000 2.144 187 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 187 D C 1.776 178.122 176.300 0.075 0.000 0.978 187 D CA 1.516 55.624 54.000 0.179 0.000 0.833 187 D CB -0.433 40.528 40.800 0.269 0.000 0.961 187 D HN 0.346 nan 8.370 nan 0.000 0.470 188 D N 0.992 121.419 120.400 0.045 0.000 2.084 188 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 188 D C 2.137 178.443 176.300 0.010 0.000 0.990 188 D CA 1.287 55.308 54.000 0.034 0.000 0.826 188 D CB -0.389 40.422 40.800 0.018 0.000 0.971 188 D HN 0.091 nan 8.370 nan 0.000 0.453 189 A N 0.864 123.654 122.820 -0.051 0.000 1.892 189 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 189 A C 2.235 179.765 177.584 -0.090 0.000 1.188 189 A CA 2.057 54.056 52.037 -0.064 0.000 0.631 189 A CB -0.735 18.192 19.000 -0.120 0.000 0.822 189 A HN 0.278 nan 8.150 nan 0.000 0.447 190 M N -0.423 119.031 119.600 -0.245 0.000 2.086 190 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 190 M C 1.938 178.206 176.300 -0.055 0.000 1.067 190 M CA 1.981 57.129 55.300 -0.254 0.000 1.116 190 M CB -0.213 32.084 32.600 -0.504 0.000 1.348 190 M HN 0.205 nan 8.290 nan 0.000 0.407 191 V N 0.813 120.752 119.914 0.041 0.000 2.343 191 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 191 V C 2.354 178.516 176.094 0.114 0.000 1.051 191 V CA 1.581 63.944 62.300 0.106 0.000 1.036 191 V CB -0.918 30.983 31.823 0.129 0.000 0.654 191 V HN 0.553 nan 8.190 nan 0.000 0.451 192 L N 1.279 122.602 121.223 0.166 0.000 2.127 192 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 192 L C 2.225 179.304 176.870 0.347 0.000 1.089 192 L CA 2.297 57.329 54.840 0.320 0.000 0.757 192 L CB -1.100 41.197 42.059 0.397 0.000 0.899 192 L HN 0.279 nan 8.230 nan 0.000 0.434 193 G N -1.052 107.907 108.800 0.265 0.000 2.396 193 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 193 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 193 G C 1.407 176.334 174.900 0.044 0.000 1.166 193 G CA 0.460 45.714 45.100 0.256 0.000 0.793 193 G HN 0.276 nan 8.290 nan 0.000 0.533 194 L N 0.898 122.128 121.223 0.012 0.000 2.083 194 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 194 L C 3.084 179.897 176.870 -0.095 0.000 1.083 194 L CA 0.905 55.727 54.840 -0.029 0.000 0.752 194 L CB -1.200 40.863 42.059 0.006 0.000 0.899 194 L HN 0.095 nan 8.230 nan 0.000 0.433 195 V N 0.225 120.065 119.914 -0.123 0.000 2.270 195 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 195 V C 2.835 178.605 176.094 -0.539 0.000 1.043 195 V CA 1.558 63.698 62.300 -0.267 0.000 1.014 195 V CB -0.960 30.732 31.823 -0.218 0.000 0.645 195 V HN 0.459 nan 8.190 nan 0.000 0.447 196 A N -0.641 121.747 122.820 -0.719 0.000 1.917 196 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 196 A C 2.264 179.572 177.584 -0.460 0.000 1.182 196 A CA 2.386 53.901 52.037 -0.871 0.000 0.633 196 A CB -0.576 17.871 19.000 -0.923 0.000 0.819 196 A HN 0.404 nan 8.150 nan 0.000 0.448 197 M N -0.548 118.886 119.600 -0.277 0.000 2.065 197 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 197 M C 2.304 178.506 176.300 -0.163 0.000 1.069 197 M CA 1.756 56.956 55.300 -0.167 0.000 1.110 197 M CB -1.868 30.674 32.600 -0.097 0.000 1.328 197 M HN 0.473 nan 8.290 nan 0.000 0.405 198 G N 0.311 109.008 108.800 -0.172 0.000 2.491 198 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 198 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 198 G C 1.596 176.408 174.900 -0.148 0.000 1.180 198 G CA 0.999 46.016 45.100 -0.138 0.000 0.774 198 G HN 0.472 nan 8.290 nan 0.000 0.562 199 L N 0.701 121.792 121.223 -0.220 0.000 2.042 199 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 199 L C 3.110 179.898 176.870 -0.137 0.000 1.076 199 L CA 1.351 56.082 54.840 -0.181 0.000 0.749 199 L CB -0.730 41.175 42.059 -0.256 0.000 0.893 199 L HN 0.410 nan 8.230 nan 0.000 0.432 200 S N 1.371 116.974 115.700 -0.161 0.000 2.359 200 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 200 S C 1.868 176.422 174.600 -0.076 0.000 1.038 200 S CA 1.948 60.080 58.200 -0.113 0.000 1.051 200 S CB -0.432 62.697 63.200 -0.119 0.000 0.944 200 S HN 0.528 nan 8.310 nan 0.000 0.433 201 I N -1.361 119.165 120.570 -0.073 0.000 3.444 201 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 201 I C 0.591 176.681 176.117 -0.045 0.000 1.302 201 I CA 1.006 62.276 61.300 -0.051 0.000 1.368 201 I CB -0.614 37.359 38.000 -0.045 0.000 1.048 201 I HN 0.337 nan 8.210 nan 0.000 0.487 202 E N 1.796 121.964 120.200 -0.054 0.000 2.416 202 E HA -0.212 4.138 4.350 -0.000 0.000 0.249 202 E C -0.154 176.424 176.600 -0.037 0.000 1.124 202 E CA 0.721 57.095 56.400 -0.043 0.000 0.732 202 E CB -1.325 28.357 29.700 -0.030 0.000 1.286 202 E HN 1.040 nan 8.360 nan 0.000 0.394 203 S N -2.003 113.670 115.700 -0.045 0.000 2.683 203 S HA 0.306 4.776 4.470 -0.000 0.000 0.264 203 S C -0.701 173.876 174.600 -0.040 0.000 1.066 203 S CA -0.782 57.397 58.200 -0.035 0.000 0.846 203 S CB 0.490 63.674 63.200 -0.026 0.000 1.114 203 S HN 0.124 nan 8.310 nan 0.000 0.476 204 E N 0.451 120.633 120.200 -0.028 0.000 2.383 204 E HA 0.430 4.780 4.350 -0.000 0.000 0.264 204 E C -0.542 176.044 176.600 -0.024 0.000 1.050 204 E CA -0.284 56.101 56.400 -0.025 0.000 0.896 204 E CB 0.458 30.149 29.700 -0.015 0.000 0.982 204 E HN 0.432 nan 8.360 nan 0.000 0.424 205 L N 1.661 122.870 121.223 -0.022 0.000 2.399 205 L HA 0.347 4.687 4.340 -0.000 0.000 0.266 205 L C -0.359 176.507 176.870 -0.007 0.000 1.114 205 L CA -0.919 53.910 54.840 -0.018 0.000 0.804 205 L CB 1.009 43.057 42.059 -0.019 0.000 1.146 205 L HN 0.239 nan 8.230 nan 0.000 0.451 206 V N 2.775 122.686 119.914 -0.005 0.000 2.334 206 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 206 V C -1.285 174.813 176.094 0.006 0.000 1.016 206 V CA -1.141 61.160 62.300 0.001 0.000 0.832 206 V CB 1.394 33.217 31.823 -0.001 0.000 0.999 206 V HN 0.670 nan 8.190 nan 0.000 0.439 207 P HA -0.229 nan 4.420 nan 0.000 0.217 207 P C 0.963 178.272 177.300 0.014 0.000 1.151 207 P CA 1.457 64.569 63.100 0.020 0.000 0.849 207 P CB 0.496 32.214 31.700 0.031 0.000 0.787 208 E N -0.093 120.113 120.200 0.010 0.000 2.472 208 E HA -0.110 4.240 4.350 -0.000 0.000 0.200 208 E C 0.947 177.549 176.600 0.003 0.000 1.046 208 E CA 0.794 57.198 56.400 0.007 0.000 0.871 208 E CB -0.617 29.087 29.700 0.006 0.000 0.806 208 E HN 0.663 nan 8.360 nan 0.000 0.533 209 N N 0.658 119.359 118.700 0.001 0.000 2.536 209 N HA 0.187 4.927 4.740 -0.000 0.000 0.286 209 N C -0.315 175.191 175.510 -0.006 0.000 1.577 209 N CA -0.227 52.821 53.050 -0.003 0.000 0.883 209 N CB 0.241 38.726 38.487 -0.004 0.000 1.390 209 N HN 0.047 nan 8.380 nan 0.000 0.491 210 I N -3.279 117.287 120.570 -0.005 0.000 2.722 210 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 210 I C -1.481 174.632 176.117 -0.007 0.000 1.161 210 I CA -0.854 60.441 61.300 -0.008 0.000 1.032 210 I CB 2.636 40.631 38.000 -0.008 0.000 1.244 210 I HN -0.059 nan 8.210 nan 0.000 0.421 211 E N 4.284 124.476 120.200 -0.012 0.000 2.212 211 E HA 0.745 5.095 4.350 -0.000 0.000 0.268 211 E C -1.775 174.825 176.600 -0.001 0.000 0.902 211 E CA -0.873 55.520 56.400 -0.012 0.000 0.779 211 E CB 2.530 32.212 29.700 -0.030 0.000 1.172 211 E HN 0.611 nan 8.360 nan 0.000 0.409 212 V N 2.638 122.556 119.914 0.008 0.000 2.686 212 V HA 0.703 4.823 4.120 -0.000 0.000 0.306 212 V C 0.084 176.208 176.094 0.050 0.000 1.065 212 V CA -0.592 61.725 62.300 0.028 0.000 0.894 212 V CB 1.771 33.595 31.823 0.002 0.000 1.004 212 V HN 0.767 nan 8.190 nan 0.000 0.424 213 G N 2.925 111.784 108.800 0.099 0.000 2.574 213 G HA2 0.871 4.831 3.960 -0.000 0.000 0.299 213 G HA3 0.871 4.831 3.960 -0.000 0.000 0.299 213 G C -1.665 173.335 174.900 0.166 0.000 1.298 213 G CA -0.624 44.495 45.100 0.031 0.000 0.952 213 G HN 0.995 nan 8.290 nan 0.000 0.477 214 Y N -2.367 117.937 120.300 0.007 0.000 2.764 214 Y HA 0.747 5.297 4.550 0.000 0.000 0.331 214 Y C -1.423 174.557 175.900 0.133 0.000 1.280 214 Y CA -1.652 56.533 58.100 0.140 0.000 1.065 214 Y CB 1.465 40.072 38.460 0.245 0.000 1.319 214 Y HN 0.572 nan 8.280 nan 0.000 0.453 215 V N 1.939 122.096 119.914 0.406 0.000 2.555 215 V HA 0.327 4.447 4.120 -0.000 0.000 0.283 215 V C -0.832 175.434 176.094 0.287 0.000 1.020 215 V CA -1.276 61.188 62.300 0.273 0.000 0.883 215 V CB 1.346 33.307 31.823 0.231 0.000 1.030 215 V HN 0.709 nan 8.190 nan 0.000 0.448 216 K N 1.964 122.503 120.400 0.231 0.000 2.218 216 K HA 0.338 4.658 4.320 -0.000 0.000 0.276 216 K C 1.036 177.675 176.600 0.064 0.000 1.022 216 K CA -0.318 56.008 56.287 0.066 0.000 0.946 216 K CB 2.229 34.658 32.500 -0.118 0.000 1.000 216 K HN 0.422 nan 8.250 nan 0.000 0.468 217 V N 3.047 122.992 119.914 0.052 0.000 2.720 217 V HA -0.238 3.882 4.120 -0.000 0.000 0.256 217 V C 1.582 177.693 176.094 0.029 0.000 1.082 217 V CA 2.426 64.758 62.300 0.053 0.000 1.101 217 V CB -0.574 31.280 31.823 0.051 0.000 0.693 217 V HN 0.919 nan 8.190 nan 0.000 0.479 218 D N 0.617 121.019 120.400 0.003 0.000 2.077 218 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 218 D C 1.537 177.841 176.300 0.007 0.000 0.986 218 D CA 2.058 56.056 54.000 -0.004 0.000 0.829 218 D CB -0.560 40.222 40.800 -0.029 0.000 0.983 218 D HN 0.663 nan 8.370 nan 0.000 0.453 219 D N -0.402 120.005 120.400 0.012 0.000 3.012 219 D HA 0.128 4.768 4.640 -0.000 0.000 0.230 219 D C -0.134 176.191 176.300 0.042 0.000 1.477 219 D CA 1.361 55.372 54.000 0.020 0.000 1.329 219 D CB 0.133 40.940 40.800 0.012 0.000 0.951 219 D HN 0.428 nan 8.370 nan 0.000 0.224 220 T N -2.434 112.180 114.554 0.100 0.000 2.010 220 T HA -0.005 4.345 4.350 -0.000 0.000 0.643 220 T C -0.741 173.999 174.700 0.065 0.000 1.080 220 T CA -0.565 61.596 62.100 0.101 0.000 2.931 220 T CB -2.136 66.764 68.868 0.054 0.000 1.967 220 T HN 0.345 nan 8.240 nan 0.000 0.413 221 F N 3.927 123.855 119.950 -0.036 0.000 2.557 221 F HA 0.563 5.090 4.527 -0.000 0.000 0.384 221 F C 0.560 176.231 175.800 -0.214 0.000 1.057 221 F CA 0.415 58.339 58.000 -0.125 0.000 1.169 221 F CB 0.385 39.338 39.000 -0.078 0.000 1.070 221 F HN 0.904 nan 8.300 nan 0.000 0.554 222 K N 5.244 124.939 120.400 -1.175 0.000 2.328 222 K HA 0.365 4.685 4.320 -0.000 0.000 0.246 222 K C -1.450 174.272 176.600 -1.462 0.000 0.955 222 K CA -0.838 54.792 56.287 -1.095 0.000 0.817 222 K CB 1.673 33.746 32.500 -0.711 0.000 1.208 222 K HN 0.758 nan 8.250 nan 0.000 0.432 223 E N 2.417 122.110 120.200 -0.845 0.000 2.176 223 E HA 0.213 4.563 4.350 -0.000 0.000 0.267 223 E C -1.059 175.438 176.600 -0.171 0.000 0.893 223 E CA -0.911 55.176 56.400 -0.522 0.000 0.761 223 E CB 1.718 31.228 29.700 -0.317 0.000 1.133 223 E HN 0.340 nan 8.360 nan 0.000 0.409 224 V N 4.222 124.150 119.914 0.025 0.000 2.509 224 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 224 V C 0.505 176.627 176.094 0.046 0.000 1.014 224 V CA 0.184 62.555 62.300 0.119 0.000 1.127 224 V CB 0.244 32.127 31.823 0.101 0.000 0.925 224 V HN 0.740 nan 8.190 nan 0.000 0.480 225 S N 7.396 123.129 115.700 0.055 0.000 2.585 225 S HA 0.247 4.717 4.470 -0.000 0.000 0.273 225 S C -1.016 173.614 174.600 0.049 0.000 1.339 225 S CA -0.944 57.279 58.200 0.038 0.000 1.028 225 S CB 0.993 64.216 63.200 0.038 0.000 0.906 225 S HN 0.649 nan 8.310 nan 0.000 0.528 226 P HA -0.163 nan 4.420 nan 0.000 0.217 226 P C 0.724 178.055 177.300 0.051 0.000 1.148 226 P CA 1.430 64.553 63.100 0.038 0.000 0.828 226 P CB 0.059 31.774 31.700 0.025 0.000 0.783 227 E N 0.543 120.772 120.200 0.049 0.000 2.072 227 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 227 E C 2.046 178.692 176.600 0.077 0.000 0.982 227 E CA 1.013 57.443 56.400 0.051 0.000 0.803 227 E CB -0.856 28.867 29.700 0.039 0.000 0.755 227 E HN 0.438 nan 8.360 nan 0.000 0.453 228 E N 0.302 120.562 120.200 0.101 0.000 2.338 228 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 228 E C 1.854 178.617 176.600 0.271 0.000 1.007 228 E CA 0.273 56.773 56.400 0.168 0.000 0.849 228 E CB 0.007 29.812 29.700 0.175 0.000 0.774 228 E HN 0.235 nan 8.360 nan 0.000 0.506 229 L N 0.479 121.816 121.223 0.190 0.000 2.068 229 L HA -0.146 4.194 4.340 -0.000 0.000 0.204 229 L C 2.055 179.041 176.870 0.194 0.000 1.076 229 L CA 0.815 55.781 54.840 0.210 0.000 0.753 229 L CB -0.054 42.066 42.059 0.102 0.000 0.910 229 L HN -0.027 nan 8.230 nan 0.000 0.439 230 K N 0.238 120.702 120.400 0.107 0.000 2.031 230 K HA -0.253 4.067 4.320 -0.000 0.000 0.228 230 K C -0.566 176.062 176.600 0.046 0.000 1.050 230 K CA 2.573 58.897 56.287 0.061 0.000 0.980 230 K CB -1.956 30.565 32.500 0.035 0.000 0.738 230 K HN 0.291 nan 8.250 nan 0.000 0.451 231 P HA -0.205 nan 4.420 nan 0.000 0.215 231 P C 0.161 177.400 177.300 -0.102 0.000 1.157 231 P CA 1.419 64.459 63.100 -0.100 0.000 0.874 231 P CB -0.177 31.391 31.700 -0.220 0.000 0.790 232 Y N 1.096 121.399 120.300 0.005 0.000 2.620 232 Y HA 0.060 4.610 4.550 0.000 0.000 0.330 232 Y C 1.663 177.561 175.900 -0.004 0.000 1.186 232 Y CA 0.569 58.669 58.100 -0.001 0.000 1.467 232 Y CB -0.251 38.207 38.460 -0.003 0.000 1.262 232 Y HN 0.047 nan 8.280 nan 0.000 0.550 233 K N 0.000 120.408 120.400 0.013 0.000 2.780 233 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 233 K CA 0.000 56.294 56.287 0.012 0.000 0.838 233 K CB 0.000 32.509 32.500 0.015 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543