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 3pnw_1_D DATA FIRST_RESID 2 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HGPFYWLFTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDSQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.017 0.000 2.045 2 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 2 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 3 I N 0.722 121.284 120.570 -0.014 0.000 2.353 3 I HA 0.521 4.691 4.170 0.000 0.000 0.293 3 I C 0.130 176.253 176.117 0.010 0.000 0.992 3 I CA -0.617 60.686 61.300 0.005 0.000 1.268 3 I CB 1.951 39.947 38.000 -0.005 0.000 1.387 3 I HN 0.208 nan 8.210 nan 0.000 0.478 4 Q N 5.114 124.927 119.800 0.022 0.000 2.301 4 Q HA 0.711 5.051 4.340 0.000 0.000 0.267 4 Q C -0.965 175.057 176.000 0.036 0.000 1.035 4 Q CA -0.677 55.145 55.803 0.032 0.000 0.856 4 Q CB 2.484 31.244 28.738 0.037 0.000 1.337 4 Q HN 0.488 nan 8.270 nan 0.000 0.450 5 M N 0.699 120.327 119.600 0.047 0.000 2.165 5 M HA 0.396 4.876 4.480 0.000 0.000 0.283 5 M C -1.519 174.828 176.300 0.078 0.000 0.978 5 M CA -0.043 55.288 55.300 0.052 0.000 0.948 5 M CB 2.003 34.618 32.600 0.026 0.000 1.599 5 M HN 0.486 nan 8.290 nan 0.000 0.450 6 T N 4.356 118.962 114.554 0.087 0.000 2.738 6 T HA 0.361 4.711 4.350 0.000 0.000 0.298 6 T C -0.651 174.125 174.700 0.127 0.000 0.962 6 T CA -0.323 61.837 62.100 0.099 0.000 0.972 6 T CB 0.509 69.430 68.868 0.088 0.000 0.928 6 T HN 0.685 nan 8.240 nan 0.000 0.474 7 Q N 2.830 122.714 119.800 0.142 0.000 2.271 7 Q HA 0.567 4.908 4.340 0.000 0.000 0.258 7 Q C -0.652 175.447 176.000 0.164 0.000 0.936 7 Q CA -0.619 55.296 55.803 0.187 0.000 0.909 7 Q CB 0.773 29.637 28.738 0.211 0.000 1.253 7 Q HN 0.755 nan 8.270 nan 0.000 0.440 8 S N 3.480 119.283 115.700 0.172 0.000 2.549 8 S HA 0.740 5.210 4.470 0.000 0.000 0.280 8 S C -2.821 171.845 174.600 0.110 0.000 1.109 8 S CA -1.385 56.889 58.200 0.124 0.000 0.905 8 S CB 1.914 65.173 63.200 0.097 0.000 1.081 8 S HN 0.508 nan 8.310 nan 0.000 0.477 9 P HA 0.315 nan 4.420 nan 0.000 0.278 9 P C 0.896 178.250 177.300 0.090 0.000 1.266 9 P CA -0.615 62.532 63.100 0.078 0.000 0.807 9 P CB 0.849 32.586 31.700 0.060 0.000 1.094 10 S N -0.864 114.886 115.700 0.083 0.000 2.406 10 S HA 0.003 4.473 4.470 0.000 0.000 0.228 10 S C 1.027 175.675 174.600 0.080 0.000 1.020 10 S CA 0.665 58.915 58.200 0.083 0.000 0.965 10 S CB -0.550 62.696 63.200 0.076 0.000 0.798 10 S HN 0.638 nan 8.310 nan 0.000 0.488 11 S N 0.045 115.791 115.700 0.078 0.000 2.600 11 S HA 0.780 5.251 4.470 0.000 0.000 0.300 11 S C -1.363 173.290 174.600 0.088 0.000 1.087 11 S CA -0.761 57.490 58.200 0.085 0.000 0.965 11 S CB 1.664 64.908 63.200 0.074 0.000 1.089 11 S HN 0.638 nan 8.310 nan 0.000 0.496 12 L N 2.023 123.311 121.223 0.107 0.000 2.666 12 L HA 0.660 5.000 4.340 0.000 0.000 0.259 12 L C -1.353 175.605 176.870 0.147 0.000 0.919 12 L CA 0.090 54.994 54.840 0.106 0.000 0.927 12 L CB 1.738 43.847 42.059 0.084 0.000 1.423 12 L HN 0.719 nan 8.230 nan 0.000 0.426 13 S N 3.652 119.436 115.700 0.141 0.000 2.733 13 S HA 0.975 5.445 4.470 0.000 0.000 0.307 13 S C -0.781 173.913 174.600 0.158 0.000 1.127 13 S CA 0.375 58.678 58.200 0.172 0.000 1.097 13 S CB 0.741 64.046 63.200 0.175 0.000 1.003 13 S HN 1.219 nan 8.310 nan 0.000 0.477 14 A N 3.506 126.455 122.820 0.216 0.000 2.485 14 A HA 0.941 5.262 4.320 0.000 0.000 0.292 14 A C -0.441 177.289 177.584 0.243 0.000 1.147 14 A CA -0.724 51.434 52.037 0.203 0.000 0.750 14 A CB 1.725 20.832 19.000 0.179 0.000 1.331 14 A HN 0.686 nan 8.150 nan 0.000 0.419 15 S N -0.819 114.987 115.700 0.176 0.000 2.607 15 S HA 0.553 5.024 4.470 0.000 0.000 0.303 15 S C -0.268 174.450 174.600 0.196 0.000 1.086 15 S CA -0.556 57.740 58.200 0.159 0.000 0.995 15 S CB 1.649 64.883 63.200 0.057 0.000 1.084 15 S HN 0.691 nan 8.310 nan 0.000 0.507 16 V N 2.141 122.180 119.914 0.207 0.000 2.694 16 V HA 0.357 4.477 4.120 0.000 0.000 0.306 16 V C 1.475 177.598 176.094 0.048 0.000 1.054 16 V CA 1.930 64.317 62.300 0.145 0.000 1.161 16 V CB 0.128 32.031 31.823 0.134 0.000 0.916 16 V HN 1.315 nan 8.190 nan 0.000 0.490 17 G N 3.971 112.771 108.800 -0.000 0.000 2.234 17 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 17 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 17 G C -0.047 174.825 174.900 -0.046 0.000 0.997 17 G CA 0.018 45.102 45.100 -0.026 0.000 0.623 17 G HN 0.686 nan 8.290 nan 0.000 0.514 18 D N 1.380 121.757 120.400 -0.038 0.000 2.443 18 D HA 0.539 5.179 4.640 0.000 0.000 0.239 18 D C 1.062 177.298 176.300 -0.107 0.000 1.136 18 D CA 0.918 54.885 54.000 -0.054 0.000 0.879 18 D CB 0.438 41.221 40.800 -0.028 0.000 1.195 18 D HN 0.847 nan 8.370 nan 0.000 0.443 19 R N 1.003 121.441 120.500 -0.104 0.000 2.298 19 R HA 0.537 4.877 4.340 0.000 0.000 0.310 19 R C -0.139 176.075 176.300 -0.143 0.000 1.068 19 R CA -0.714 55.303 56.100 -0.138 0.000 0.957 19 R CB 0.049 30.281 30.300 -0.113 0.000 1.003 19 R HN 0.477 nan 8.270 nan 0.000 0.454 20 V N -0.029 119.764 119.914 -0.201 0.000 2.487 20 V HA 0.866 4.986 4.120 0.000 0.000 0.298 20 V C 0.014 175.967 176.094 -0.235 0.000 1.028 20 V CA -0.180 62.001 62.300 -0.199 0.000 0.860 20 V CB 1.665 33.351 31.823 -0.228 0.000 0.991 20 V HN 1.045 nan 8.190 nan 0.000 0.427 21 T N 2.842 117.287 114.554 -0.181 0.000 2.829 21 T HA 0.833 5.183 4.350 0.000 0.000 0.280 21 T C -0.610 173.991 174.700 -0.166 0.000 0.999 21 T CA -0.521 61.465 62.100 -0.190 0.000 0.983 21 T CB 1.519 70.309 68.868 -0.130 0.000 0.968 21 T HN 0.694 nan 8.240 nan 0.000 0.446 22 I N 2.403 122.834 120.570 -0.232 0.000 2.498 22 I HA 0.414 4.584 4.170 0.000 0.000 0.290 22 I C -0.172 175.930 176.117 -0.026 0.000 1.032 22 I CA -0.758 60.458 61.300 -0.139 0.000 1.073 22 I CB 2.529 40.400 38.000 -0.215 0.000 1.251 22 I HN 0.687 nan 8.210 nan 0.000 0.426 23 T N 4.259 118.918 114.554 0.176 0.000 2.823 23 T HA 0.421 4.771 4.350 0.000 0.000 0.279 23 T C -0.869 174.074 174.700 0.405 0.000 0.998 23 T CA -0.367 61.898 62.100 0.275 0.000 0.994 23 T CB 1.235 70.194 68.868 0.151 0.000 0.960 23 T HN 0.498 nan 8.240 nan 0.000 0.448 24 c N 3.082 121.966 118.600 0.473 0.000 2.364 24 c HA 0.625 5.196 4.570 0.000 0.000 0.324 24 c C 0.255 174.520 174.090 0.292 0.000 1.234 24 c CA -0.871 55.648 56.329 0.317 0.000 1.417 24 c CB 0.537 43.140 42.510 0.156 0.000 2.101 24 c HN 0.855 nan 8.230 nan 0.000 0.466 25 R N 2.453 123.073 120.500 0.199 0.000 2.393 25 R HA 0.668 5.008 4.340 0.000 0.000 0.315 25 R C -0.306 176.078 176.300 0.140 0.000 0.952 25 R CA -0.109 56.097 56.100 0.176 0.000 0.842 25 R CB 1.162 31.532 30.300 0.117 0.000 1.163 25 R HN 0.874 nan 8.270 nan 0.000 0.450 26 A N 2.193 125.107 122.820 0.157 0.000 2.327 26 A HA 0.191 4.511 4.320 0.000 0.000 0.283 26 A C 1.153 178.789 177.584 0.086 0.000 1.127 26 A CA -0.176 51.920 52.037 0.098 0.000 0.810 26 A CB 1.015 20.064 19.000 0.082 0.000 1.066 26 A HN 0.960 nan 8.150 nan 0.000 0.492 27 S N 0.928 116.667 115.700 0.064 0.000 2.423 27 S HA 0.134 4.604 4.470 0.000 0.000 0.231 27 S C 0.869 175.508 174.600 0.066 0.000 1.014 27 S CA 1.461 59.696 58.200 0.058 0.000 0.965 27 S CB -0.460 62.767 63.200 0.046 0.000 0.785 27 S HN 1.589 nan 8.310 nan 0.000 0.495 28 Q N 0.265 120.108 119.800 0.072 0.000 2.330 28 Q HA 0.779 5.119 4.340 0.000 0.000 0.269 28 Q C -0.296 175.759 176.000 0.092 0.000 1.022 28 Q CA -0.257 55.603 55.803 0.096 0.000 0.796 28 Q CB 0.968 29.781 28.738 0.124 0.000 1.271 28 Q HN 0.788 nan 8.270 nan 0.000 0.450 29 S N 0.365 116.131 115.700 0.110 0.000 2.646 29 S HA 0.855 5.326 4.470 0.000 0.000 0.276 29 S C 0.555 175.212 174.600 0.095 0.000 1.222 29 S CA 0.024 58.307 58.200 0.140 0.000 1.014 29 S CB 0.634 63.916 63.200 0.137 0.000 0.991 29 S HN 1.995 nan 8.310 nan 0.000 0.533 30 V N -1.847 118.146 119.914 0.133 0.000 3.046 30 V HA 0.934 5.054 4.120 0.000 0.000 0.316 30 V C 1.172 177.339 176.094 0.122 0.000 1.104 30 V CA 0.016 62.337 62.300 0.035 0.000 1.006 30 V CB 0.732 32.509 31.823 -0.077 0.000 1.058 30 V HN 1.097 nan 8.190 nan 0.000 0.440 31 S N 1.539 117.258 115.700 0.032 0.000 2.348 31 S HA -0.040 4.430 4.470 0.000 0.000 0.221 31 S C 1.565 176.235 174.600 0.115 0.000 1.033 31 S CA 2.437 60.669 58.200 0.054 0.000 1.010 31 S CB -0.418 62.781 63.200 -0.002 0.000 0.891 31 S HN 1.877 nan 8.310 nan 0.000 0.442 32 S N -2.149 113.593 115.700 0.070 0.000 2.583 32 S HA 0.555 5.025 4.470 0.000 0.000 0.264 32 S C 0.639 175.211 174.600 -0.047 0.000 1.008 32 S CA 0.589 58.839 58.200 0.082 0.000 1.435 32 S CB -0.405 62.837 63.200 0.070 0.000 1.236 32 S HN 1.029 nan 8.310 nan 0.000 0.669 33 A N 2.500 125.256 122.820 -0.106 0.000 3.051 33 A HA 0.597 4.917 4.320 0.000 0.000 0.257 33 A C 0.435 177.873 177.584 -0.243 0.000 1.785 33 A CA 0.053 52.011 52.037 -0.133 0.000 1.420 33 A CB -1.190 17.748 19.000 -0.103 0.000 1.063 33 A HN 1.284 nan 8.150 nan 0.000 0.630 34 V N -1.514 118.205 119.914 -0.325 0.000 2.588 34 V HA 0.918 5.038 4.120 0.000 0.000 0.304 34 V C -0.098 175.833 176.094 -0.271 0.000 1.042 34 V CA -0.402 61.638 62.300 -0.435 0.000 0.877 34 V CB 1.157 32.469 31.823 -0.853 0.000 0.996 34 V HN 0.903 nan 8.190 nan 0.000 0.425 35 A N 4.348 126.997 122.820 -0.284 0.000 2.330 35 A HA 0.944 5.264 4.320 0.000 0.000 0.329 35 A C -1.358 175.979 177.584 -0.412 0.000 1.135 35 A CA -0.729 51.151 52.037 -0.261 0.000 0.817 35 A CB 1.217 20.049 19.000 -0.279 0.000 1.269 35 A HN 0.996 nan 8.150 nan 0.000 0.469 36 W N -0.234 120.906 121.300 -0.267 0.000 2.702 36 W HA 0.660 5.320 4.660 0.000 0.000 0.331 36 W C -1.273 175.064 176.519 -0.304 0.000 1.049 36 W CA 0.120 57.408 57.345 -0.094 0.000 1.230 36 W CB 1.607 31.096 29.460 0.048 0.000 1.408 36 W HN 0.604 nan 8.180 nan 0.000 0.492 37 Y N 1.007 121.566 120.300 0.431 0.000 2.499 37 Y HA 0.377 4.927 4.550 0.000 0.000 0.347 37 Y C -0.123 175.908 175.900 0.218 0.000 0.987 37 Y CA -1.381 56.878 58.100 0.266 0.000 1.044 37 Y CB 2.145 40.736 38.460 0.218 0.000 1.245 37 Y HN 0.277 nan 8.280 nan 0.000 0.461 38 Q N 2.677 122.572 119.800 0.158 0.000 2.316 38 Q HA 0.404 4.744 4.340 0.000 0.000 0.264 38 Q C -1.515 174.438 176.000 -0.079 0.000 0.987 38 Q CA -0.783 54.883 55.803 -0.229 0.000 0.852 38 Q CB 1.884 30.442 28.738 -0.299 0.000 1.287 38 Q HN 0.810 nan 8.270 nan 0.000 0.448 39 Q N 3.335 123.060 119.800 -0.125 0.000 2.323 39 Q HA 0.383 4.723 4.340 0.000 0.000 0.271 39 Q C -1.521 174.453 176.000 -0.043 0.000 1.048 39 Q CA -0.606 55.189 55.803 -0.012 0.000 0.792 39 Q CB 1.717 30.531 28.738 0.127 0.000 1.280 39 Q HN 0.516 nan 8.270 nan 0.000 0.441 40 K N 3.602 123.992 120.400 -0.016 0.000 2.123 40 K HA 0.481 4.801 4.320 0.000 0.000 0.259 40 K C -2.517 174.093 176.600 0.016 0.000 0.960 40 K CA -1.991 54.299 56.287 0.004 0.000 0.872 40 K CB 1.219 33.725 32.500 0.011 0.000 1.079 40 K HN 0.418 nan 8.250 nan 0.000 0.440 41 P HA -0.114 nan 4.420 nan 0.000 0.260 41 P C 0.544 177.853 177.300 0.014 0.000 1.172 41 P CA 1.155 64.271 63.100 0.026 0.000 0.760 41 P CB 0.221 31.940 31.700 0.033 0.000 0.773 42 G N 1.486 110.290 108.800 0.007 0.000 2.155 42 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 42 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 42 G C 0.108 175.003 174.900 -0.008 0.000 0.983 42 G CA 0.076 45.175 45.100 -0.002 0.000 0.676 42 G HN 0.531 nan 8.290 nan 0.000 0.528 43 K N -0.168 120.226 120.400 -0.009 0.000 2.385 43 K HA 0.757 5.077 4.320 0.000 0.000 0.248 43 K C 0.382 176.966 176.600 -0.027 0.000 0.955 43 K CA -0.130 56.149 56.287 -0.014 0.000 0.816 43 K CB 2.076 34.574 32.500 -0.004 0.000 1.250 43 K HN 0.584 nan 8.250 nan 0.000 0.434 44 A N 2.869 125.668 122.820 -0.035 0.000 2.445 44 A HA 0.343 4.663 4.320 0.000 0.000 0.242 44 A C -2.111 175.446 177.584 -0.046 0.000 1.075 44 A CA -0.727 51.275 52.037 -0.058 0.000 0.777 44 A CB -0.649 18.317 19.000 -0.057 0.000 1.013 44 A HN 0.323 nan 8.150 nan 0.000 0.493 45 P HA 0.169 nan 4.420 nan 0.000 0.269 45 P C -0.610 176.716 177.300 0.043 0.000 1.217 45 P CA 0.256 63.342 63.100 -0.023 0.000 0.783 45 P CB 0.377 31.984 31.700 -0.154 0.000 0.898 46 K N 1.276 121.748 120.400 0.120 0.000 2.397 46 K HA 0.384 4.704 4.320 0.000 0.000 0.253 46 K C -0.794 175.906 176.600 0.167 0.000 0.932 46 K CA -1.114 55.242 56.287 0.114 0.000 0.795 46 K CB 1.584 34.117 32.500 0.055 0.000 1.159 46 K HN 0.248 nan 8.250 nan 0.000 0.424 47 L N 4.254 125.501 121.223 0.041 0.000 2.455 47 L HA 0.060 4.400 4.340 0.000 0.000 0.272 47 L C 0.228 177.025 176.870 -0.122 0.000 1.174 47 L CA 0.713 55.409 54.840 -0.241 0.000 0.869 47 L CB 0.194 41.879 42.059 -0.623 0.000 1.130 47 L HN 0.752 nan 8.230 nan 0.000 0.474 48 L N 4.881 126.044 121.223 -0.099 0.000 2.453 48 L HA 0.309 4.649 4.340 0.000 0.000 0.190 48 L C 0.036 176.975 176.870 0.115 0.000 1.093 48 L CA 0.009 54.846 54.840 -0.006 0.000 0.834 48 L CB 0.068 42.100 42.059 -0.044 0.000 1.090 48 L HN 0.422 nan 8.230 nan 0.000 0.489 49 I N -0.507 120.125 120.570 0.104 0.000 2.647 49 I HA 0.325 4.495 4.170 0.000 0.000 0.295 49 I C -1.168 175.018 176.117 0.114 0.000 1.078 49 I CA -0.618 60.759 61.300 0.128 0.000 1.048 49 I CB 1.996 40.107 38.000 0.185 0.000 1.239 49 I HN 0.056 nan 8.210 nan 0.000 0.421 50 Y N 0.827 121.145 120.300 0.029 0.000 2.615 50 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 50 Y C 0.541 176.455 175.900 0.023 0.000 1.089 50 Y CA -1.449 56.638 58.100 -0.021 0.000 1.049 50 Y CB 1.278 39.716 38.460 -0.036 0.000 1.296 50 Y HN 0.553 nan 8.280 nan 0.000 0.470 51 S N 0.528 116.291 115.700 0.105 0.000 3.581 51 S HA -0.111 4.359 4.470 0.000 0.000 0.354 51 S C 1.023 175.623 174.600 -0.000 0.000 1.059 51 S CA 1.720 59.940 58.200 0.034 0.000 1.060 51 S CB -1.852 61.391 63.200 0.071 0.000 0.908 51 S HN 2.258 nan 8.310 nan 0.000 0.475 52 A N -1.268 121.568 122.820 0.026 0.000 2.624 52 A HA -0.335 3.985 4.320 0.000 0.000 0.235 52 A C 1.720 179.402 177.584 0.164 0.000 0.588 52 A CA 2.330 54.463 52.037 0.161 0.000 1.172 52 A CB -2.292 16.885 19.000 0.295 0.000 1.370 52 A HN 2.033 nan 8.150 nan 0.000 0.695 53 S N -2.053 113.666 115.700 0.030 0.000 2.651 53 S HA 0.508 4.978 4.470 0.000 0.000 0.259 53 S C 0.435 174.965 174.600 -0.116 0.000 1.073 53 S CA 1.029 59.224 58.200 -0.008 0.000 1.090 53 S CB 0.125 63.331 63.200 0.010 0.000 1.042 53 S HN 1.090 nan 8.310 nan 0.000 0.581 54 S N 2.799 118.321 115.700 -0.297 0.000 2.505 54 S HA 0.500 4.970 4.470 0.000 0.000 0.276 54 S C -0.590 173.706 174.600 -0.508 0.000 1.274 54 S CA -0.437 57.465 58.200 -0.497 0.000 1.053 54 S CB 0.859 63.538 63.200 -0.868 0.000 0.919 54 S HN 0.478 nan 8.310 nan 0.000 0.490 55 L N 5.806 126.921 121.223 -0.180 0.000 2.278 55 L HA 0.358 4.698 4.340 0.000 0.000 0.287 55 L C -0.458 176.528 176.870 0.194 0.000 1.072 55 L CA -0.458 54.392 54.840 0.017 0.000 0.819 55 L CB -0.218 41.864 42.059 0.039 0.000 1.176 55 L HN 0.638 nan 8.230 nan 0.000 0.435 56 Y N 4.377 124.790 120.300 0.188 0.000 2.702 56 Y HA 0.314 4.865 4.550 0.000 0.000 0.336 56 Y C 0.953 176.937 175.900 0.139 0.000 1.235 56 Y CA 0.236 58.503 58.100 0.278 0.000 1.492 56 Y CB 0.403 38.975 38.460 0.186 0.000 1.308 56 Y HN 0.850 nan 8.280 nan 0.000 0.589 57 S N 3.394 118.721 115.700 -0.622 0.000 2.509 57 S HA 0.400 4.871 4.470 0.000 0.000 0.287 57 S C 1.238 175.551 174.600 -0.478 0.000 1.248 57 S CA 0.283 58.196 58.200 -0.478 0.000 1.089 57 S CB -0.966 61.980 63.200 -0.425 0.000 0.900 57 S HN 1.807 nan 8.310 nan 0.000 0.496 58 G N 1.612 110.288 108.800 -0.206 0.000 2.176 58 G HA2 -0.155 3.805 3.960 0.000 0.000 0.232 58 G HA3 -0.155 3.805 3.960 0.000 0.000 0.232 58 G C 0.203 175.075 174.900 -0.046 0.000 0.986 58 G CA 0.016 45.046 45.100 -0.117 0.000 0.643 58 G HN 1.283 nan 8.290 nan 0.000 0.522 59 V N 2.487 122.386 119.914 -0.026 0.000 2.583 59 V HA 0.443 4.563 4.120 0.000 0.000 0.287 59 V C -1.265 174.879 176.094 0.083 0.000 1.051 59 V CA -1.223 61.096 62.300 0.032 0.000 1.010 59 V CB 1.147 33.004 31.823 0.056 0.000 0.988 59 V HN 0.184 nan 8.190 nan 0.000 0.478 60 P HA 0.199 nan 4.420 nan 0.000 0.268 60 P C 0.804 178.216 177.300 0.186 0.000 1.204 60 P CA 0.250 63.458 63.100 0.179 0.000 0.768 60 P CB 0.527 32.376 31.700 0.249 0.000 0.842 61 S N 3.646 119.403 115.700 0.095 0.000 2.465 61 S HA -0.238 4.232 4.470 0.000 0.000 0.241 61 S C 1.725 176.346 174.600 0.034 0.000 1.000 61 S CA 1.421 59.657 58.200 0.059 0.000 0.964 61 S CB -0.787 62.429 63.200 0.025 0.000 0.763 61 S HN 0.614 nan 8.310 nan 0.000 0.512 62 R N -0.734 119.774 120.500 0.013 0.000 2.152 62 R HA 0.068 4.408 4.340 0.000 0.000 0.232 62 R C -0.352 175.826 176.300 -0.204 0.000 1.117 62 R CA 0.476 56.508 56.100 -0.114 0.000 0.981 62 R CB -0.535 29.652 30.300 -0.187 0.000 0.870 62 R HN 0.344 nan 8.270 nan 0.000 0.451 63 F N 2.291 122.207 119.950 -0.056 0.000 2.438 63 F HA 0.220 4.747 4.527 0.000 0.000 0.356 63 F C 0.501 176.259 175.800 -0.071 0.000 1.099 63 F CA 0.157 58.113 58.000 -0.073 0.000 1.185 63 F CB 1.413 40.398 39.000 -0.025 0.000 1.115 63 F HN 0.179 nan 8.300 nan 0.000 0.526 64 S N 1.953 117.678 115.700 0.042 0.000 2.607 64 S HA 0.938 5.408 4.470 0.000 0.000 0.273 64 S C -0.714 173.854 174.600 -0.054 0.000 1.148 64 S CA -0.738 57.461 58.200 -0.002 0.000 0.833 64 S CB 1.816 64.997 63.200 -0.033 0.000 1.130 64 S HN 0.883 nan 8.310 nan 0.000 0.470 65 G N 0.160 108.944 108.800 -0.026 0.000 2.563 65 G HA2 0.752 4.712 3.960 0.000 0.000 0.302 65 G HA3 0.752 4.712 3.960 0.000 0.000 0.302 65 G C -0.825 174.097 174.900 0.037 0.000 1.301 65 G CA -0.388 44.710 45.100 -0.004 0.000 0.965 65 G HN 1.674 nan 8.290 nan 0.000 0.480 66 S N 0.043 115.787 115.700 0.074 0.000 2.625 66 S HA 0.747 5.217 4.470 0.000 0.000 0.271 66 S C -1.035 173.619 174.600 0.090 0.000 1.161 66 S CA -1.036 57.204 58.200 0.067 0.000 0.820 66 S CB 2.297 65.499 63.200 0.004 0.000 1.137 66 S HN 0.848 nan 8.310 nan 0.000 0.470 67 R N 0.084 120.583 120.500 -0.002 0.000 2.494 67 R HA 0.671 5.011 4.340 0.000 0.000 0.305 67 R C -0.906 175.279 176.300 -0.192 0.000 0.959 67 R CA -0.029 55.948 56.100 -0.204 0.000 0.864 67 R CB 1.381 31.549 30.300 -0.219 0.000 1.159 67 R HN 0.999 nan 8.270 nan 0.000 0.446 68 S N 2.406 117.961 115.700 -0.242 0.000 2.269 68 S HA 0.496 4.966 4.470 0.000 0.000 0.194 68 S C 0.652 175.144 174.600 -0.180 0.000 1.547 68 S CA -0.079 58.027 58.200 -0.157 0.000 1.186 68 S CB 0.788 63.931 63.200 -0.096 0.000 1.069 68 S HN 1.029 nan 8.310 nan 0.000 0.473 69 G N 1.596 110.289 108.800 -0.178 0.000 2.687 69 G HA2 -0.108 3.852 3.960 0.000 0.000 0.303 69 G HA3 -0.108 3.852 3.960 0.000 0.000 0.303 69 G C 1.257 176.026 174.900 -0.218 0.000 1.209 69 G CA 1.195 46.207 45.100 -0.147 0.000 0.968 69 G HN 1.681 nan 8.290 nan 0.000 0.549 70 T N -0.208 114.252 114.554 -0.157 0.000 3.044 70 T HA 0.484 4.835 4.350 0.000 0.000 0.250 70 T C 0.753 175.359 174.700 -0.157 0.000 1.081 70 T CA 1.437 63.464 62.100 -0.121 0.000 1.040 70 T CB 0.030 68.899 68.868 0.001 0.000 0.962 70 T HN 0.511 nan 8.240 nan 0.000 0.506 71 D N 0.817 121.106 120.400 -0.185 0.000 2.317 71 D HA 0.480 5.120 4.640 0.000 0.000 0.252 71 D C -0.844 175.315 176.300 -0.235 0.000 1.174 71 D CA 0.020 53.966 54.000 -0.089 0.000 0.866 71 D CB 0.544 41.327 40.800 -0.030 0.000 1.127 71 D HN 0.315 nan 8.370 nan 0.000 0.467 72 F N 1.071 121.113 119.950 0.154 0.000 2.443 72 F HA 0.440 4.967 4.527 0.000 0.000 0.335 72 F C 0.898 176.911 175.800 0.356 0.000 1.104 72 F CA -0.752 57.390 58.000 0.237 0.000 1.013 72 F CB 1.732 40.883 39.000 0.252 0.000 1.136 72 F HN 0.086 nan 8.300 nan 0.000 0.470 73 T N 1.393 116.187 114.554 0.399 0.000 2.876 73 T HA 0.696 5.047 4.350 0.000 0.000 0.289 73 T C -1.363 173.175 174.700 -0.271 0.000 1.014 73 T CA -0.832 61.329 62.100 0.101 0.000 0.986 73 T CB 1.778 70.640 68.868 -0.010 0.000 1.021 73 T HN 0.497 nan 8.240 nan 0.000 0.458 74 L N 2.050 122.753 121.223 -0.868 0.000 2.313 74 L HA 0.755 5.096 4.340 0.000 0.000 0.283 74 L C -0.682 175.853 176.870 -0.558 0.000 1.013 74 L CA 0.039 54.268 54.840 -1.018 0.000 0.816 74 L CB 1.897 42.874 42.059 -1.802 0.000 1.236 74 L HN 0.938 nan 8.230 nan 0.000 0.419 75 T N 6.146 120.477 114.554 -0.372 0.000 2.847 75 T HA 0.607 4.958 4.350 0.000 0.000 0.291 75 T C 0.017 174.498 174.700 -0.366 0.000 0.998 75 T CA 0.004 61.915 62.100 -0.315 0.000 0.967 75 T CB 0.985 69.722 68.868 -0.219 0.000 0.954 75 T HN 0.647 nan 8.240 nan 0.000 0.441 76 I N 2.686 122.958 120.570 -0.496 0.000 2.322 76 I HA 0.513 4.683 4.170 0.000 0.000 0.292 76 I C 1.554 177.418 176.117 -0.422 0.000 1.060 76 I CA -0.352 60.538 61.300 -0.684 0.000 1.309 76 I CB 0.020 37.508 38.000 -0.854 0.000 1.415 76 I HN 0.928 nan 8.210 nan 0.000 0.492 77 S N 2.778 118.272 115.700 -0.344 0.000 2.423 77 S HA 0.031 4.502 4.470 0.000 0.000 0.231 77 S C 0.979 175.464 174.600 -0.191 0.000 1.014 77 S CA 1.117 59.186 58.200 -0.218 0.000 0.965 77 S CB -0.109 62.995 63.200 -0.161 0.000 0.785 77 S HN 1.859 nan 8.310 nan 0.000 0.495 78 S N 0.326 115.891 115.700 -0.225 0.000 2.680 78 S HA 0.484 4.955 4.470 0.000 0.000 0.262 78 S C -1.089 173.387 174.600 -0.206 0.000 1.138 78 S CA -0.810 57.287 58.200 -0.171 0.000 1.072 78 S CB 0.615 63.746 63.200 -0.114 0.000 1.097 78 S HN 0.362 nan 8.310 nan 0.000 0.468 79 L N 4.643 125.743 121.223 -0.206 0.000 2.490 79 L HA 0.385 4.726 4.340 0.000 0.000 0.274 79 L C 0.309 177.087 176.870 -0.153 0.000 1.201 79 L CA 1.253 55.941 54.840 -0.254 0.000 0.869 79 L CB 0.525 42.428 42.059 -0.259 0.000 1.123 79 L HN 0.675 nan 8.230 nan 0.000 0.484 80 Q N 5.699 125.401 119.800 -0.164 0.000 2.418 80 Q HA 0.461 4.801 4.340 0.000 0.000 0.276 80 Q C -1.809 174.224 176.000 0.055 0.000 1.081 80 Q CA -1.732 54.055 55.803 -0.027 0.000 0.864 80 Q CB 0.929 29.666 28.738 -0.002 0.000 1.384 80 Q HN 0.320 nan 8.270 nan 0.000 0.467 81 P HA -0.154 nan 4.420 nan 0.000 0.217 81 P C 0.730 178.208 177.300 0.296 0.000 1.150 81 P CA 1.447 64.717 63.100 0.284 0.000 0.832 81 P CB 0.306 32.100 31.700 0.158 0.000 0.787 82 E N -0.539 119.762 120.200 0.168 0.000 2.489 82 E HA -0.068 4.282 4.350 0.000 0.000 0.193 82 E C 0.356 177.046 176.600 0.149 0.000 1.057 82 E CA 0.516 57.008 56.400 0.153 0.000 0.866 82 E CB -0.680 29.089 29.700 0.113 0.000 0.916 82 E HN 0.179 nan 8.360 nan 0.000 0.500 83 D N 0.450 120.888 120.400 0.064 0.000 2.349 83 D HA 0.062 4.702 4.640 0.000 0.000 0.215 83 D C -0.405 175.877 176.300 -0.031 0.000 1.016 83 D CA 0.129 54.155 54.000 0.044 0.000 0.870 83 D CB -0.227 40.490 40.800 -0.139 0.000 0.917 83 D HN 0.153 nan 8.370 nan 0.000 0.524 84 F N 1.034 121.094 119.950 0.183 0.000 2.438 84 F HA 0.492 5.019 4.527 0.000 0.000 0.360 84 F C 0.884 176.755 175.800 0.119 0.000 1.118 84 F CA -0.384 57.713 58.000 0.161 0.000 1.164 84 F CB 0.680 39.734 39.000 0.091 0.000 1.131 84 F HN -0.180 nan 8.300 nan 0.000 0.527 85 A N 1.771 124.741 122.820 0.250 0.000 2.573 85 A HA 0.756 5.077 4.320 0.000 0.000 0.310 85 A C -0.963 176.619 177.584 -0.004 0.000 1.142 85 A CA -0.838 51.220 52.037 0.034 0.000 0.620 85 A CB 0.734 19.628 19.000 -0.178 0.000 1.382 85 A HN 0.332 nan 8.150 nan 0.000 0.545 86 T N 0.839 115.303 114.554 -0.149 0.000 2.794 86 T HA 0.635 4.985 4.350 0.000 0.000 0.280 86 T C -1.463 173.003 174.700 -0.390 0.000 0.987 86 T CA 0.358 62.358 62.100 -0.166 0.000 0.993 86 T CB 0.262 69.043 68.868 -0.145 0.000 0.939 86 T HN 0.333 nan 8.240 nan 0.000 0.449 87 Y N 1.612 121.815 120.300 -0.161 0.000 2.409 87 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 87 Y C -0.613 175.215 175.900 -0.121 0.000 1.033 87 Y CA -0.929 57.177 58.100 0.010 0.000 1.094 87 Y CB 1.351 39.914 38.460 0.172 0.000 1.210 87 Y HN 0.566 nan 8.280 nan 0.000 0.456 88 Y N 1.014 121.636 120.300 0.538 0.000 2.477 88 Y HA 0.518 5.069 4.550 0.000 0.000 0.347 88 Y C -0.091 175.961 175.900 0.253 0.000 0.981 88 Y CA -1.580 56.756 58.100 0.394 0.000 1.033 88 Y CB 1.401 40.054 38.460 0.322 0.000 1.245 88 Y HN 0.777 nan 8.280 nan 0.000 0.455 89 c N 1.447 119.997 118.600 -0.084 0.000 2.351 89 c HA 0.816 5.386 4.570 0.000 0.000 0.359 89 c C -0.462 173.501 174.090 -0.211 0.000 1.193 89 c CA -0.615 55.275 56.329 -0.732 0.000 2.270 89 c CB 1.167 42.871 42.510 -1.344 0.000 2.369 89 c HN 0.915 nan 8.230 nan 0.000 0.553 90 Q N 1.239 120.823 119.800 -0.360 0.000 2.289 90 Q HA 0.445 4.785 4.340 0.000 0.000 0.270 90 Q C -1.551 174.219 176.000 -0.382 0.000 1.038 90 Q CA -0.100 55.442 55.803 -0.435 0.000 0.812 90 Q CB 1.886 30.451 28.738 -0.289 0.000 1.300 90 Q HN 0.953 nan 8.270 nan 0.000 0.427 91 Q N 2.973 122.560 119.800 -0.356 0.000 2.337 91 Q HA 0.287 4.627 4.340 0.000 0.000 0.266 91 Q C -1.642 174.208 176.000 -0.250 0.000 1.023 91 Q CA -0.634 54.986 55.803 -0.304 0.000 0.829 91 Q CB 1.488 30.047 28.738 -0.297 0.000 1.306 91 Q HN 0.720 nan 8.270 nan 0.000 0.449 92 H N 2.857 121.705 119.070 -0.370 0.000 2.467 92 H HA 0.491 5.047 4.556 0.000 0.000 0.326 92 H C 0.247 175.294 175.328 -0.469 0.000 1.094 92 H CA 1.177 56.873 56.048 -0.586 0.000 1.253 92 H CB 1.150 30.488 29.762 -0.707 0.000 1.439 92 H HN 0.993 nan 8.280 nan 0.000 0.479 93 G N 4.985 113.195 108.800 -0.984 0.000 2.645 93 G HA2 -0.229 3.732 3.960 0.000 0.000 0.239 93 G HA3 -0.229 3.732 3.960 0.000 0.000 0.239 93 G C -2.751 171.975 174.900 -0.291 0.000 1.331 93 G CA -0.375 44.375 45.100 -0.584 0.000 0.890 93 G HN 0.598 nan 8.290 nan 0.000 0.572 94 P HA 0.576 nan 4.420 nan 0.000 0.279 94 P C 0.536 177.748 177.300 -0.148 0.000 1.252 94 P CA 0.324 63.228 63.100 -0.328 0.000 0.811 94 P CB 0.524 31.986 31.700 -0.397 0.000 1.035 95 F N -2.723 117.111 119.950 -0.193 0.000 2.558 95 F HA -0.267 4.260 4.527 0.000 0.000 0.554 95 F C 0.050 175.517 175.800 -0.555 0.000 0.517 95 F CA 1.485 59.278 58.000 -0.344 0.000 1.084 95 F CB -2.277 36.486 39.000 -0.396 0.000 1.821 95 F HN 0.266 nan 8.300 nan 0.000 0.262 96 Y N -2.214 118.102 120.300 0.026 0.000 2.477 96 Y HA 0.423 4.974 4.550 0.000 0.000 0.347 96 Y C -0.413 175.400 175.900 -0.144 0.000 0.981 96 Y CA -1.691 56.411 58.100 0.004 0.000 1.033 96 Y CB 0.791 39.262 38.460 0.017 0.000 1.245 96 Y HN 0.040 nan 8.280 nan 0.000 0.455 97 W N 5.786 127.054 121.300 -0.053 0.000 2.598 97 W HA 0.527 5.187 4.660 0.000 0.000 0.396 97 W C -1.314 175.077 176.519 -0.212 0.000 1.142 97 W CA 0.187 57.424 57.345 -0.181 0.000 1.568 97 W CB -0.105 29.366 29.460 0.018 0.000 1.637 97 W HN 0.337 nan 8.180 nan 0.000 0.417 98 L N 4.388 125.357 121.223 -0.424 0.000 2.415 98 L HA 0.578 4.918 4.340 0.000 0.000 0.256 98 L C -0.896 175.594 176.870 -0.633 0.000 1.010 98 L CA -1.238 53.443 54.840 -0.266 0.000 0.826 98 L CB 1.663 43.639 42.059 -0.139 0.000 1.405 98 L HN -0.094 nan 8.230 nan 0.000 0.410 99 F N -0.503 119.388 119.950 -0.098 0.000 2.482 99 F HA 0.614 5.141 4.527 0.000 0.000 0.331 99 F C 0.106 175.768 175.800 -0.229 0.000 1.115 99 F CA -0.524 57.340 58.000 -0.227 0.000 0.955 99 F CB 2.360 41.224 39.000 -0.227 0.000 1.136 99 F HN 0.230 nan 8.300 nan 0.000 0.452 100 T N 3.626 118.076 114.554 -0.172 0.000 2.807 100 T HA 0.558 4.908 4.350 0.000 0.000 0.279 100 T C -0.954 173.576 174.700 -0.283 0.000 0.993 100 T CA -0.519 61.507 62.100 -0.123 0.000 0.970 100 T CB 0.668 69.486 68.868 -0.084 0.000 0.950 100 T HN 0.152 nan 8.240 nan 0.000 0.441 101 F N 1.278 121.231 119.950 0.006 0.000 2.450 101 F HA 0.609 5.137 4.527 0.000 0.000 0.332 101 F C 1.227 177.049 175.800 0.037 0.000 1.093 101 F CA -0.678 57.321 58.000 -0.002 0.000 1.003 101 F CB 1.262 40.225 39.000 -0.061 0.000 1.151 101 F HN 0.706 nan 8.300 nan 0.000 0.474 102 G N 1.145 110.090 108.800 0.241 0.000 2.594 102 G HA2 0.126 4.086 3.960 0.000 0.000 0.243 102 G HA3 0.126 4.086 3.960 0.000 0.000 0.243 102 G C 0.255 175.357 174.900 0.337 0.000 1.229 102 G CA -0.440 44.794 45.100 0.223 0.000 0.843 102 G HN 0.798 nan 8.290 nan 0.000 0.578 103 Q N -0.002 119.949 119.800 0.252 0.000 2.515 103 Q HA 0.236 4.577 4.340 0.000 0.000 0.212 103 Q C 1.248 177.420 176.000 0.286 0.000 0.970 103 Q CA 0.611 56.567 55.803 0.256 0.000 0.941 103 Q CB 0.026 28.861 28.738 0.163 0.000 0.998 103 Q HN 1.032 nan 8.270 nan 0.000 0.518 104 G N 0.095 109.021 108.800 0.210 0.000 2.675 104 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 104 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 104 G C -0.661 174.209 174.900 -0.049 0.000 1.215 104 G CA -0.814 44.157 45.100 -0.215 0.000 0.777 104 G HN 0.017 nan 8.290 nan 0.000 0.638 105 T N 1.616 116.138 114.554 -0.054 0.000 2.864 105 T HA 0.467 4.818 4.350 0.000 0.000 0.299 105 T C 0.249 175.008 174.700 0.098 0.000 1.011 105 T CA -0.575 61.572 62.100 0.079 0.000 0.975 105 T CB 1.426 70.386 68.868 0.152 0.000 0.962 105 T HN 0.678 nan 8.240 nan 0.000 0.448 106 K N 3.713 124.166 120.400 0.087 0.000 2.292 106 K HA 0.393 4.713 4.320 0.000 0.000 0.290 106 K C -0.476 176.230 176.600 0.177 0.000 1.083 106 K CA -0.391 55.969 56.287 0.122 0.000 0.918 106 K CB 0.253 32.815 32.500 0.102 0.000 1.089 106 K HN 0.337 nan 8.250 nan 0.000 0.473 107 V N 4.802 124.866 119.914 0.249 0.000 2.406 107 V HA 0.196 4.317 4.120 0.000 0.000 0.272 107 V C -0.028 176.295 176.094 0.383 0.000 1.043 107 V CA -0.330 62.146 62.300 0.294 0.000 0.915 107 V CB 1.026 33.025 31.823 0.294 0.000 0.988 107 V HN 0.805 nan 8.190 nan 0.000 0.466 108 E N 2.587 122.996 120.200 0.348 0.000 2.320 108 E HA 0.726 5.076 4.350 0.000 0.000 0.264 108 E C -0.317 176.359 176.600 0.126 0.000 0.923 108 E CA -0.827 55.724 56.400 0.252 0.000 0.796 108 E CB 2.332 32.160 29.700 0.213 0.000 1.262 108 E HN 0.645 nan 8.360 nan 0.000 0.428 109 I N 1.257 121.617 120.570 -0.350 0.000 2.416 109 I HA 0.270 4.441 4.170 0.000 0.000 0.288 109 I C 0.184 176.169 176.117 -0.220 0.000 1.051 109 I CA -0.165 60.784 61.300 -0.585 0.000 1.375 109 I CB 0.443 37.832 38.000 -1.018 0.000 1.407 109 I HN 0.412 nan 8.210 nan 0.000 0.516 110 K N 5.791 126.128 120.400 -0.106 0.000 2.276 110 K HA 0.646 4.966 4.320 0.000 0.000 0.283 110 K C 0.193 176.618 176.600 -0.291 0.000 1.044 110 K CA -0.351 55.887 56.287 -0.081 0.000 0.944 110 K CB 0.575 33.104 32.500 0.049 0.000 1.012 110 K HN 0.989 nan 8.250 nan 0.000 0.472 111 R N 0.519 120.650 120.500 -0.614 0.000 2.922 111 R HA 0.410 4.750 4.340 0.000 0.000 0.256 111 R C -0.757 175.324 176.300 -0.365 0.000 1.138 111 R CA -0.971 54.799 56.100 -0.550 0.000 0.995 111 R CB 0.446 30.337 30.300 -0.681 0.000 1.226 111 R HN 0.537 nan 8.270 nan 0.000 0.481 112 T N -1.002 113.440 114.554 -0.185 0.000 2.813 112 T HA 0.227 4.578 4.350 0.000 0.000 0.297 112 T C 0.581 175.334 174.700 0.089 0.000 1.036 112 T CA -0.821 61.265 62.100 -0.024 0.000 1.044 112 T CB 0.766 69.627 68.868 -0.010 0.000 0.993 112 T HN 0.295 nan 8.240 nan 0.000 0.535 113 V N 1.625 121.643 119.914 0.173 0.000 2.529 113 V HA 0.455 4.575 4.120 0.000 0.000 0.292 113 V C 0.670 176.902 176.094 0.230 0.000 1.028 113 V CA -0.054 62.402 62.300 0.261 0.000 1.074 113 V CB -0.211 31.716 31.823 0.173 0.000 0.958 113 V HN 1.206 nan 8.190 nan 0.000 0.481 114 A N 4.895 127.910 122.820 0.325 0.000 2.359 114 A HA 0.847 5.168 4.320 0.000 0.000 0.303 114 A C 0.017 177.796 177.584 0.325 0.000 1.066 114 A CA -0.287 51.904 52.037 0.255 0.000 0.730 114 A CB 1.325 20.443 19.000 0.196 0.000 1.211 114 A HN 1.234 nan 8.150 nan 0.000 0.439 115 A N 4.054 127.017 122.820 0.237 0.000 2.388 115 A HA 0.702 5.022 4.320 0.000 0.000 0.257 115 A C -2.251 175.384 177.584 0.086 0.000 1.095 115 A CA -1.272 50.879 52.037 0.189 0.000 0.791 115 A CB -0.311 18.773 19.000 0.140 0.000 1.029 115 A HN 0.605 nan 8.150 nan 0.000 0.489 116 P HA 0.203 nan 4.420 nan 0.000 0.274 116 P C -0.544 176.739 177.300 -0.028 0.000 1.231 116 P CA -0.169 62.915 63.100 -0.026 0.000 0.790 116 P CB 0.865 32.356 31.700 -0.348 0.000 0.951 117 S N 0.775 116.496 115.700 0.036 0.000 2.475 117 S HA 0.357 4.827 4.470 0.000 0.000 0.281 117 S C 0.182 174.696 174.600 -0.143 0.000 1.198 117 S CA -0.585 57.568 58.200 -0.079 0.000 1.063 117 S CB 0.473 63.689 63.200 0.027 0.000 0.972 117 S HN 0.195 nan 8.310 nan 0.000 0.486 118 V N 3.952 123.647 119.914 -0.366 0.000 2.547 118 V HA 0.653 4.773 4.120 0.000 0.000 0.299 118 V C -0.841 174.918 176.094 -0.559 0.000 1.040 118 V CA -0.626 61.504 62.300 -0.283 0.000 0.913 118 V CB 0.808 32.502 31.823 -0.216 0.000 0.992 118 V HN 0.788 nan 8.190 nan 0.000 0.449 119 F N 3.323 123.242 119.950 -0.050 0.000 2.596 119 F HA 0.621 5.149 4.527 0.000 0.000 0.311 119 F C -0.409 175.288 175.800 -0.170 0.000 1.116 119 F CA -0.440 57.470 58.000 -0.149 0.000 0.957 119 F CB 1.905 40.806 39.000 -0.165 0.000 1.250 119 F HN 0.322 nan 8.300 nan 0.000 0.444 120 I N 2.995 123.514 120.570 -0.085 0.000 2.474 120 I HA 0.560 4.730 4.170 0.000 0.000 0.294 120 I C -1.651 174.329 176.117 -0.228 0.000 1.005 120 I CA -0.694 60.624 61.300 0.030 0.000 1.113 120 I CB 1.206 39.340 38.000 0.223 0.000 1.289 120 I HN 0.456 nan 8.210 nan 0.000 0.436 121 F N 7.926 127.986 119.950 0.184 0.000 2.427 121 F HA 0.518 5.046 4.527 0.000 0.000 0.348 121 F C -2.195 173.554 175.800 -0.085 0.000 1.125 121 F CA -2.223 55.789 58.000 0.020 0.000 0.989 121 F CB 1.076 40.091 39.000 0.024 0.000 1.165 121 F HN 0.273 nan 8.300 nan 0.000 0.442 122 P HA 0.170 nan 4.420 nan 0.000 0.272 122 P C -2.542 174.626 177.300 -0.220 0.000 1.240 122 P CA -1.212 61.568 63.100 -0.533 0.000 0.791 122 P CB -0.083 30.992 31.700 -1.043 0.000 0.978 123 P HA 0.009 nan 4.420 nan 0.000 0.266 123 P C -0.071 177.124 177.300 -0.175 0.000 1.195 123 P CA 0.192 63.128 63.100 -0.273 0.000 0.768 123 P CB 0.003 31.390 31.700 -0.523 0.000 0.838 124 S N 1.245 116.870 115.700 -0.125 0.000 2.572 124 S HA 0.062 4.532 4.470 0.000 0.000 0.279 124 S C 0.849 175.405 174.600 -0.073 0.000 1.341 124 S CA -0.282 57.869 58.200 -0.082 0.000 1.043 124 S CB 0.427 63.586 63.200 -0.068 0.000 0.887 124 S HN 0.320 nan 8.310 nan 0.000 0.516 125 D N 1.811 122.186 120.400 -0.042 0.000 2.182 125 D HA -0.109 4.531 4.640 0.000 0.000 0.201 125 D C 2.232 178.517 176.300 -0.025 0.000 0.986 125 D CA 1.823 55.811 54.000 -0.021 0.000 0.847 125 D CB -0.499 40.298 40.800 -0.005 0.000 0.942 125 D HN 0.764 nan 8.370 nan 0.000 0.467 126 S N -0.265 115.416 115.700 -0.032 0.000 2.402 126 S HA -0.179 4.291 4.470 0.000 0.000 0.229 126 S C 1.913 176.489 174.600 -0.040 0.000 1.021 126 S CA 0.820 59.001 58.200 -0.031 0.000 0.974 126 S CB -0.282 62.900 63.200 -0.031 0.000 0.800 126 S HN 0.261 nan 8.310 nan 0.000 0.484 127 Q N 0.900 120.666 119.800 -0.058 0.000 2.079 127 Q HA 0.022 4.363 4.340 0.000 0.000 0.200 127 Q C 2.215 178.175 176.000 -0.067 0.000 0.974 127 Q CA 1.199 56.960 55.803 -0.070 0.000 0.840 127 Q CB -0.286 28.394 28.738 -0.097 0.000 0.898 127 Q HN 0.625 nan 8.270 nan 0.000 0.430 128 L N 0.741 121.922 121.223 -0.069 0.000 2.042 128 L HA -0.224 4.117 4.340 0.000 0.000 0.210 128 L C 2.890 179.752 176.870 -0.014 0.000 1.076 128 L CA 1.853 56.667 54.840 -0.043 0.000 0.749 128 L CB -0.932 41.120 42.059 -0.012 0.000 0.893 128 L HN 0.207 nan 8.230 nan 0.000 0.432 129 K N 0.184 120.577 120.400 -0.012 0.000 2.360 129 K HA -0.143 4.178 4.320 0.000 0.000 0.201 129 K C 1.995 178.590 176.600 -0.009 0.000 1.046 129 K CA 1.588 57.873 56.287 -0.005 0.000 0.940 129 K CB -1.012 31.485 32.500 -0.005 0.000 0.748 129 K HN 0.597 nan 8.250 nan 0.000 0.465 130 S N -1.763 113.925 115.700 -0.019 0.000 2.575 130 S HA 0.374 4.845 4.470 0.000 0.000 0.215 130 S C 1.640 176.230 174.600 -0.017 0.000 0.966 130 S CA 0.820 59.008 58.200 -0.019 0.000 0.911 130 S CB -0.245 62.938 63.200 -0.027 0.000 0.780 130 S HN 1.593 nan 8.310 nan 0.000 0.514 131 G N 0.049 108.841 108.800 -0.013 0.000 2.143 131 G HA2 -0.198 3.762 3.960 0.000 0.000 0.249 131 G HA3 -0.198 3.762 3.960 0.000 0.000 0.249 131 G C 0.085 174.978 174.900 -0.012 0.000 0.981 131 G CA 0.266 45.364 45.100 -0.004 0.000 0.665 131 G HN 0.727 nan 8.290 nan 0.000 0.528 132 T N -0.283 114.248 114.554 -0.037 0.000 2.900 132 T HA 0.778 5.128 4.350 0.000 0.000 0.295 132 T C -0.303 174.325 174.700 -0.119 0.000 1.044 132 T CA 0.278 62.342 62.100 -0.059 0.000 0.995 132 T CB 2.129 70.963 68.868 -0.058 0.000 1.072 132 T HN 1.508 nan 8.240 nan 0.000 0.473 133 A N 1.805 124.526 122.820 -0.164 0.000 2.363 133 A HA 0.676 4.996 4.320 0.000 0.000 0.296 133 A C -0.201 177.212 177.584 -0.285 0.000 1.237 133 A CA -0.687 51.152 52.037 -0.330 0.000 0.773 133 A CB 0.734 19.384 19.000 -0.584 0.000 1.153 133 A HN 0.629 nan 8.150 nan 0.000 0.473 134 S N 1.540 117.092 115.700 -0.247 0.000 2.422 134 S HA 0.456 4.926 4.470 0.000 0.000 0.298 134 S C 0.051 174.533 174.600 -0.197 0.000 1.118 134 S CA -0.436 57.646 58.200 -0.196 0.000 1.083 134 S CB 0.923 64.046 63.200 -0.128 0.000 0.971 134 S HN 0.571 nan 8.310 nan 0.000 0.478 135 V N 4.231 124.013 119.914 -0.220 0.000 2.407 135 V HA 0.452 4.572 4.120 0.000 0.000 0.278 135 V C -0.007 176.115 176.094 0.047 0.000 1.037 135 V CA -0.677 61.574 62.300 -0.081 0.000 0.900 135 V CB 1.263 33.021 31.823 -0.108 0.000 0.983 135 V HN 0.599 nan 8.190 nan 0.000 0.459 136 V N 3.952 124.057 119.914 0.318 0.000 2.495 136 V HA 0.390 4.510 4.120 0.000 0.000 0.298 136 V C -0.195 176.292 176.094 0.655 0.000 1.031 136 V CA -0.468 62.095 62.300 0.438 0.000 0.871 136 V CB 1.810 33.791 31.823 0.263 0.000 0.988 136 V HN 1.039 nan 8.190 nan 0.000 0.432 137 c N 7.097 126.080 118.600 0.638 0.000 2.322 137 c HA 0.777 5.347 4.570 0.000 0.000 0.324 137 c C -0.506 173.770 174.090 0.310 0.000 1.284 137 c CA -0.616 55.932 56.329 0.366 0.000 1.606 137 c CB 0.357 42.865 42.510 -0.003 0.000 2.251 137 c HN 0.823 nan 8.230 nan 0.000 0.502 138 L N 7.048 128.475 121.223 0.341 0.000 2.296 138 L HA 0.758 5.098 4.340 0.000 0.000 0.286 138 L C -1.183 175.848 176.870 0.268 0.000 1.023 138 L CA -0.132 54.913 54.840 0.342 0.000 0.812 138 L CB 1.283 43.626 42.059 0.473 0.000 1.223 138 L HN 0.574 nan 8.230 nan 0.000 0.421 139 L N 5.165 126.509 121.223 0.202 0.000 2.294 139 L HA 0.495 4.835 4.340 0.000 0.000 0.283 139 L C -0.357 176.725 176.870 0.353 0.000 1.015 139 L CA -0.099 54.816 54.840 0.125 0.000 0.831 139 L CB 0.971 42.914 42.059 -0.193 0.000 1.217 139 L HN 0.616 nan 8.230 nan 0.000 0.420 140 N N 2.522 121.438 118.700 0.361 0.000 2.425 140 N HA 0.372 5.112 4.740 0.000 0.000 0.268 140 N C -0.709 175.006 175.510 0.343 0.000 0.991 140 N CA -0.280 52.986 53.050 0.360 0.000 0.931 140 N CB 0.481 39.189 38.487 0.368 0.000 1.130 140 N HN 0.435 nan 8.380 nan 0.000 0.493 141 N N 1.626 120.481 118.700 0.258 0.000 2.610 141 N HA -0.208 4.533 4.740 0.000 0.000 0.271 141 N C -1.663 173.965 175.510 0.196 0.000 1.146 141 N CA 0.988 54.115 53.050 0.128 0.000 0.711 141 N CB -1.308 37.237 38.487 0.096 0.000 0.883 141 N HN 0.478 nan 8.380 nan 0.000 0.548 142 F N -1.315 118.681 119.950 0.076 0.000 2.611 142 F HA 0.850 5.377 4.527 0.000 0.000 0.324 142 F C -0.680 175.270 175.800 0.250 0.000 1.061 142 F CA -1.410 56.624 58.000 0.056 0.000 0.954 142 F CB 1.486 40.364 39.000 -0.203 0.000 1.301 142 F HN 0.050 nan 8.300 nan 0.000 0.482 143 Y N 2.302 122.781 120.300 0.298 0.000 2.482 143 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 143 Y C -2.949 173.219 175.900 0.448 0.000 1.091 143 Y CA -2.281 56.008 58.100 0.314 0.000 1.027 143 Y CB 2.617 41.167 38.460 0.151 0.000 1.306 143 Y HN 0.536 nan 8.280 nan 0.000 0.446 144 P HA 0.181 nan 4.420 nan 0.000 0.279 144 P C 0.053 177.297 177.300 -0.094 0.000 1.282 144 P CA -0.122 62.579 63.100 -0.665 0.000 0.788 144 P CB 1.086 32.515 31.700 -0.452 0.000 1.139 145 R N -0.169 120.100 120.500 -0.385 0.000 2.152 145 R HA -0.102 4.238 4.340 0.000 0.000 0.232 145 R C 0.083 176.436 176.300 0.090 0.000 1.117 145 R CA 1.052 56.940 56.100 -0.354 0.000 0.981 145 R CB -0.328 29.402 30.300 -0.950 0.000 0.870 145 R HN 0.426 nan 8.270 nan 0.000 0.451 146 E N 0.458 120.679 120.200 0.035 0.000 2.366 146 E HA 0.278 4.628 4.350 0.000 0.000 0.266 146 E C -1.003 175.695 176.600 0.163 0.000 1.015 146 E CA 0.617 57.051 56.400 0.057 0.000 0.906 146 E CB 1.479 31.172 29.700 -0.011 0.000 0.979 146 E HN 0.413 nan 8.360 nan 0.000 0.443 147 A N 3.403 126.275 122.820 0.087 0.000 2.589 147 A HA 0.519 4.839 4.320 0.000 0.000 0.296 147 A C -1.204 176.367 177.584 -0.021 0.000 1.062 147 A CA -0.920 51.137 52.037 0.033 0.000 0.686 147 A CB 1.326 20.232 19.000 -0.156 0.000 1.282 147 A HN 0.445 nan 8.150 nan 0.000 0.404 148 K N 1.745 122.121 120.400 -0.040 0.000 2.265 148 K HA 0.644 4.964 4.320 0.000 0.000 0.267 148 K C -1.543 175.005 176.600 -0.086 0.000 0.994 148 K CA -0.359 55.900 56.287 -0.047 0.000 0.860 148 K CB 1.293 33.770 32.500 -0.038 0.000 1.099 148 K HN 0.457 nan 8.250 nan 0.000 0.448 149 V N 5.192 125.055 119.914 -0.085 0.000 2.350 149 V HA 0.263 4.384 4.120 0.000 0.000 0.285 149 V C -0.687 175.321 176.094 -0.143 0.000 1.014 149 V CA -0.783 61.427 62.300 -0.150 0.000 0.831 149 V CB 1.324 33.057 31.823 -0.151 0.000 1.000 149 V HN 0.814 nan 8.190 nan 0.000 0.433 150 Q N 3.219 122.902 119.800 -0.195 0.000 2.312 150 Q HA 0.454 4.794 4.340 0.000 0.000 0.263 150 Q C -1.404 174.451 176.000 -0.241 0.000 0.995 150 Q CA -0.502 55.226 55.803 -0.125 0.000 0.853 150 Q CB 2.574 31.274 28.738 -0.063 0.000 1.300 150 Q HN 0.703 nan 8.270 nan 0.000 0.448 151 W N 2.145 123.449 121.300 0.007 0.000 2.365 151 W HA 0.375 5.035 4.660 0.000 0.000 0.316 151 W C -0.025 176.480 176.519 -0.024 0.000 1.164 151 W CA -0.319 57.034 57.345 0.013 0.000 1.204 151 W CB 1.031 30.517 29.460 0.043 0.000 1.213 151 W HN 0.247 nan 8.180 nan 0.000 0.539 152 K N 2.082 122.598 120.400 0.193 0.000 2.378 152 K HA 0.639 4.959 4.320 0.000 0.000 0.252 152 K C -1.439 175.135 176.600 -0.045 0.000 0.931 152 K CA -1.068 55.243 56.287 0.040 0.000 0.794 152 K CB 2.524 35.006 32.500 -0.030 0.000 1.181 152 K HN 0.122 nan 8.250 nan 0.000 0.425 153 V N 3.131 122.930 119.914 -0.193 0.000 2.380 153 V HA 0.130 4.250 4.120 0.000 0.000 0.286 153 V C -0.614 175.219 176.094 -0.435 0.000 1.015 153 V CA -0.675 61.334 62.300 -0.485 0.000 0.834 153 V CB 1.086 32.558 31.823 -0.586 0.000 1.009 153 V HN 0.886 nan 8.190 nan 0.000 0.428 154 D N 3.969 124.156 120.400 -0.355 0.000 2.800 154 D HA -0.199 4.442 4.640 0.000 0.000 0.232 154 D C 0.948 177.173 176.300 -0.126 0.000 1.137 154 D CA 1.356 55.247 54.000 -0.182 0.000 0.718 154 D CB -0.967 39.797 40.800 -0.060 0.000 1.084 154 D HN 0.900 nan 8.370 nan 0.000 0.432 155 N N -2.135 116.487 118.700 -0.129 0.000 2.909 155 N HA -0.240 4.501 4.740 0.000 0.000 0.242 155 N C -0.337 175.128 175.510 -0.074 0.000 0.975 155 N CA 1.354 54.352 53.050 -0.086 0.000 0.921 155 N CB -0.948 37.502 38.487 -0.063 0.000 1.112 155 N HN 0.606 nan 8.380 nan 0.000 0.581 156 A N 0.581 123.342 122.820 -0.099 0.000 2.279 156 A HA 0.547 4.867 4.320 0.000 0.000 0.306 156 A C 0.263 177.812 177.584 -0.058 0.000 1.300 156 A CA -0.480 51.510 52.037 -0.079 0.000 0.925 156 A CB 0.382 19.319 19.000 -0.105 0.000 1.152 156 A HN 0.406 nan 8.150 nan 0.000 0.544 157 L N 2.867 124.074 121.223 -0.026 0.000 2.559 157 L HA 0.063 4.404 4.340 0.000 0.000 0.274 157 L C 0.166 177.047 176.870 0.019 0.000 1.205 157 L CA 0.955 55.798 54.840 0.005 0.000 0.907 157 L CB 0.161 42.222 42.059 0.004 0.000 1.153 157 L HN 0.679 nan 8.230 nan 0.000 0.490 158 Q N 3.777 123.616 119.800 0.065 0.000 2.230 158 Q HA 0.608 4.949 4.340 0.000 0.000 0.248 158 Q C -0.515 175.535 176.000 0.082 0.000 0.915 158 Q CA -0.293 55.552 55.803 0.071 0.000 0.900 158 Q CB 1.668 30.473 28.738 0.112 0.000 1.229 158 Q HN 0.807 nan 8.270 nan 0.000 0.439 159 S N -1.936 113.797 115.700 0.055 0.000 2.541 159 S HA 0.672 5.142 4.470 0.000 0.000 0.271 159 S C 0.452 175.075 174.600 0.037 0.000 1.133 159 S CA -0.169 58.063 58.200 0.054 0.000 0.876 159 S CB 1.760 64.984 63.200 0.039 0.000 1.105 159 S HN 0.937 nan 8.310 nan 0.000 0.470 160 G N 2.075 110.898 108.800 0.039 0.000 2.179 160 G HA2 -0.298 3.663 3.960 0.000 0.000 0.260 160 G HA3 -0.298 3.663 3.960 0.000 0.000 0.260 160 G C 0.115 175.023 174.900 0.014 0.000 0.977 160 G CA 0.490 45.606 45.100 0.025 0.000 0.641 160 G HN 1.493 nan 8.290 nan 0.000 0.533 161 N N -0.088 118.615 118.700 0.006 0.000 2.351 161 N HA 0.423 5.164 4.740 0.000 0.000 0.254 161 N C 0.122 175.591 175.510 -0.068 0.000 1.241 161 N CA 0.562 53.595 53.050 -0.029 0.000 0.883 161 N CB 0.325 38.789 38.487 -0.038 0.000 1.202 161 N HN 0.995 nan 8.380 nan 0.000 0.512 162 S N -1.139 114.550 115.700 -0.019 0.000 2.570 162 S HA 0.607 5.078 4.470 0.000 0.000 0.270 162 S C -1.397 173.237 174.600 0.056 0.000 1.149 162 S CA -0.854 57.342 58.200 -0.007 0.000 0.837 162 S CB 2.214 65.431 63.200 0.028 0.000 1.124 162 S HN 0.117 nan 8.310 nan 0.000 0.465 163 Q N 0.395 120.240 119.800 0.075 0.000 2.289 163 Q HA 0.424 4.765 4.340 0.000 0.000 0.270 163 Q C -1.407 174.659 176.000 0.111 0.000 1.038 163 Q CA -0.553 55.297 55.803 0.079 0.000 0.812 163 Q CB 2.755 31.521 28.738 0.047 0.000 1.300 163 Q HN 0.743 nan 8.270 nan 0.000 0.427 164 E N 0.862 121.126 120.200 0.107 0.000 2.283 164 E HA 0.533 4.883 4.350 0.000 0.000 0.271 164 E C -0.797 175.857 176.600 0.091 0.000 1.031 164 E CA -0.469 55.999 56.400 0.114 0.000 0.868 164 E CB 1.877 31.640 29.700 0.105 0.000 1.094 164 E HN 0.331 nan 8.360 nan 0.000 0.401 165 S N 1.206 116.965 115.700 0.099 0.000 2.541 165 S HA 0.513 4.983 4.470 0.000 0.000 0.280 165 S C -1.334 173.329 174.600 0.105 0.000 1.112 165 S CA -0.686 57.565 58.200 0.084 0.000 0.925 165 S CB 1.280 64.522 63.200 0.070 0.000 1.067 165 S HN 0.225 nan 8.310 nan 0.000 0.479 166 V N 3.669 123.639 119.914 0.094 0.000 2.656 166 V HA 0.570 4.690 4.120 0.000 0.000 0.307 166 V C 0.606 176.764 176.094 0.106 0.000 1.051 166 V CA -0.746 61.622 62.300 0.113 0.000 0.893 166 V CB 1.816 33.685 31.823 0.077 0.000 0.999 166 V HN 1.051 nan 8.190 nan 0.000 0.426 167 T N 0.829 115.456 114.554 0.122 0.000 2.813 167 T HA 0.356 4.706 4.350 0.000 0.000 0.297 167 T C 0.021 174.813 174.700 0.154 0.000 1.036 167 T CA -0.646 61.517 62.100 0.104 0.000 1.044 167 T CB 0.795 69.704 68.868 0.069 0.000 0.993 167 T HN 0.572 nan 8.240 nan 0.000 0.535 168 E N 0.970 121.231 120.200 0.101 0.000 2.383 168 E HA 0.058 4.408 4.350 0.000 0.000 0.264 168 E C 0.295 176.892 176.600 -0.004 0.000 1.050 168 E CA -0.168 56.292 56.400 0.101 0.000 0.896 168 E CB 0.502 30.237 29.700 0.059 0.000 0.982 168 E HN 0.744 nan 8.360 nan 0.000 0.424 169 Q N 1.545 121.278 119.800 -0.113 0.000 2.283 169 Q HA -0.122 4.218 4.340 0.000 0.000 0.301 169 Q C -0.581 175.256 176.000 -0.271 0.000 1.063 169 Q CA 0.346 55.863 55.803 -0.476 0.000 0.952 169 Q CB 0.376 28.813 28.738 -0.502 0.000 1.166 169 Q HN 0.327 nan 8.270 nan 0.000 0.381 170 D N 1.101 121.330 120.400 -0.285 0.000 2.424 170 D HA -0.018 4.622 4.640 0.000 0.000 0.244 170 D C 0.798 177.004 176.300 -0.156 0.000 1.134 170 D CA 0.517 54.416 54.000 -0.169 0.000 0.881 170 D CB 0.887 41.602 40.800 -0.142 0.000 1.191 170 D HN 0.588 nan 8.370 nan 0.000 0.445 171 S N 1.987 117.628 115.700 -0.098 0.000 2.461 171 S HA -0.094 4.376 4.470 0.000 0.000 0.228 171 S C 2.003 176.560 174.600 -0.072 0.000 1.005 171 S CA 0.830 58.984 58.200 -0.075 0.000 0.942 171 S CB -0.245 62.938 63.200 -0.028 0.000 0.776 171 S HN 0.490 nan 8.310 nan 0.000 0.514 172 K N 1.935 122.294 120.400 -0.069 0.000 2.098 172 K HA 0.055 4.375 4.320 0.000 0.000 0.203 172 K C 1.517 178.070 176.600 -0.079 0.000 1.051 172 K CA 1.333 57.585 56.287 -0.058 0.000 0.957 172 K CB -0.857 31.618 32.500 -0.040 0.000 0.738 172 K HN 0.777 nan 8.250 nan 0.000 0.447 173 D N -3.192 117.145 120.400 -0.104 0.000 2.520 173 D HA 0.148 4.788 4.640 0.000 0.000 0.223 173 D C 0.126 176.316 176.300 -0.183 0.000 1.186 173 D CA 0.682 54.611 54.000 -0.118 0.000 0.821 173 D CB 0.268 41.020 40.800 -0.080 0.000 1.072 173 D HN 0.095 nan 8.370 nan 0.000 0.518 174 S N -0.608 114.952 115.700 -0.234 0.000 3.490 174 S HA -0.178 4.292 4.470 0.000 0.000 0.301 174 S C 0.587 174.974 174.600 -0.354 0.000 1.233 174 S CA 1.045 59.045 58.200 -0.334 0.000 0.914 174 S CB -2.601 60.366 63.200 -0.388 0.000 1.047 174 S HN 0.867 nan 8.310 nan 0.000 0.602 175 T N -1.123 113.260 114.554 -0.285 0.000 2.862 175 T HA 0.712 5.063 4.350 0.000 0.000 0.276 175 T C -0.184 174.207 174.700 -0.514 0.000 0.974 175 T CA -0.499 61.444 62.100 -0.261 0.000 0.966 175 T CB 0.828 69.625 68.868 -0.119 0.000 1.072 175 T HN 0.184 nan 8.240 nan 0.000 0.538 176 Y N -0.707 119.361 120.300 -0.387 0.000 2.549 176 Y HA 0.645 5.195 4.550 0.001 0.000 0.339 176 Y C 0.598 176.136 175.900 -0.604 0.000 1.053 176 Y CA -0.886 56.915 58.100 -0.497 0.000 1.105 176 Y CB 2.431 40.495 38.460 -0.658 0.000 1.258 176 Y HN 0.743 nan 8.280 nan 0.000 0.478 177 S N 1.683 117.343 115.700 -0.067 0.000 2.599 177 S HA 0.737 5.207 4.470 0.000 0.000 0.294 177 S C -1.701 173.080 174.600 0.302 0.000 1.094 177 S CA -0.801 57.503 58.200 0.172 0.000 0.931 177 S CB 1.806 65.099 63.200 0.155 0.000 1.093 177 S HN 0.565 nan 8.310 nan 0.000 0.488 178 L N 2.263 123.755 121.223 0.448 0.000 2.464 178 L HA 0.672 5.012 4.340 0.000 0.000 0.266 178 L C -0.696 176.310 176.870 0.227 0.000 0.965 178 L CA -0.308 54.724 54.840 0.320 0.000 0.833 178 L CB 1.920 44.205 42.059 0.376 0.000 1.296 178 L HN 0.776 nan 8.230 nan 0.000 0.405 179 S N 2.277 118.086 115.700 0.180 0.000 2.489 179 S HA 0.657 5.127 4.470 0.000 0.000 0.291 179 S C -0.459 174.254 174.600 0.190 0.000 1.151 179 S CA -0.588 57.720 58.200 0.180 0.000 1.082 179 S CB 1.757 65.043 63.200 0.144 0.000 1.019 179 S HN 0.616 nan 8.310 nan 0.000 0.492 180 S N 1.740 117.593 115.700 0.255 0.000 2.478 180 S HA 0.621 5.091 4.470 0.000 0.000 0.312 180 S C -0.853 174.029 174.600 0.470 0.000 1.094 180 S CA -0.523 57.893 58.200 0.360 0.000 1.081 180 S CB 0.802 64.258 63.200 0.428 0.000 1.007 180 S HN 0.807 nan 8.310 nan 0.000 0.475 181 T N 5.491 120.206 114.554 0.268 0.000 2.809 181 T HA 0.352 4.702 4.350 0.000 0.000 0.296 181 T C -0.595 174.012 174.700 -0.155 0.000 1.015 181 T CA -0.412 61.739 62.100 0.084 0.000 0.954 181 T CB 0.772 69.661 68.868 0.035 0.000 0.950 181 T HN 0.534 nan 8.240 nan 0.000 0.450 182 L N 4.497 125.363 121.223 -0.594 0.000 2.313 182 L HA 0.473 4.813 4.340 0.000 0.000 0.282 182 L C -0.129 176.501 176.870 -0.399 0.000 1.092 182 L CA 0.485 54.866 54.840 -0.765 0.000 0.831 182 L CB 0.422 41.572 42.059 -1.515 0.000 1.159 182 L HN 0.544 nan 8.230 nan 0.000 0.442 183 T N 6.704 121.115 114.554 -0.239 0.000 2.770 183 T HA 0.629 4.979 4.350 0.000 0.000 0.283 183 T C -0.215 174.425 174.700 -0.100 0.000 0.988 183 T CA -0.319 61.689 62.100 -0.153 0.000 0.957 183 T CB 0.828 69.634 68.868 -0.103 0.000 0.930 183 T HN 0.454 nan 8.240 nan 0.000 0.443 184 L N 1.809 122.987 121.223 -0.074 0.000 2.279 184 L HA 0.631 4.972 4.340 0.000 0.000 0.262 184 L C 0.642 177.516 176.870 0.006 0.000 1.019 184 L CA -1.190 53.651 54.840 0.002 0.000 0.823 184 L CB 1.874 43.989 42.059 0.094 0.000 1.358 184 L HN 0.666 nan 8.230 nan 0.000 0.432 185 S N -0.645 115.081 115.700 0.043 0.000 2.576 185 S HA 0.099 4.569 4.470 0.000 0.000 0.276 185 S C 0.792 175.445 174.600 0.088 0.000 1.339 185 S CA -0.535 57.692 58.200 0.045 0.000 1.039 185 S CB 1.180 64.409 63.200 0.048 0.000 0.902 185 S HN 0.722 nan 8.310 nan 0.000 0.516 186 K N 1.616 122.057 120.400 0.067 0.000 2.113 186 K HA -0.207 4.113 4.320 0.000 0.000 0.208 186 K C 2.120 178.812 176.600 0.153 0.000 1.047 186 K CA 1.494 57.849 56.287 0.115 0.000 0.928 186 K CB -0.859 31.680 32.500 0.065 0.000 0.716 186 K HN 0.817 nan 8.250 nan 0.000 0.446 187 A N 1.632 124.512 122.820 0.101 0.000 1.883 187 A HA -0.197 4.123 4.320 0.000 0.000 0.217 187 A C 1.648 179.295 177.584 0.106 0.000 1.186 187 A CA 2.113 54.200 52.037 0.084 0.000 0.624 187 A CB -0.525 18.509 19.000 0.056 0.000 0.822 187 A HN 0.406 nan 8.150 nan 0.000 0.444 188 D N -2.091 118.391 120.400 0.137 0.000 2.183 188 D HA -0.082 4.559 4.640 0.000 0.000 0.203 188 D C 1.625 178.099 176.300 0.290 0.000 0.969 188 D CA 1.146 55.254 54.000 0.181 0.000 0.842 188 D CB -0.451 40.449 40.800 0.167 0.000 0.957 188 D HN 0.583 nan 8.370 nan 0.000 0.484 189 Y N 1.852 122.250 120.300 0.162 0.000 2.224 189 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 189 Y C 1.424 177.477 175.900 0.255 0.000 1.146 189 Y CA 1.498 59.727 58.100 0.215 0.000 1.182 189 Y CB 0.033 38.531 38.460 0.063 0.000 0.983 189 Y HN -0.025 nan 8.280 nan 0.000 0.524 190 E N -0.468 119.764 120.200 0.054 0.000 2.465 190 E HA -0.019 4.332 4.350 0.000 0.000 0.191 190 E C 1.514 178.074 176.600 -0.067 0.000 1.053 190 E CA 0.002 56.365 56.400 -0.061 0.000 0.869 190 E CB 0.158 29.877 29.700 0.032 0.000 0.977 190 E HN 0.522 nan 8.360 nan 0.000 0.483 191 K N 0.061 120.412 120.400 -0.081 0.000 2.228 191 K HA 0.027 4.347 4.320 0.000 0.000 0.202 191 K C 0.690 177.037 176.600 -0.421 0.000 1.051 191 K CA 0.720 56.844 56.287 -0.272 0.000 0.960 191 K CB 0.220 32.477 32.500 -0.406 0.000 0.743 191 K HN 0.135 nan 8.250 nan 0.000 0.458 192 H N -0.508 118.526 119.070 -0.060 0.000 2.670 192 H HA 0.198 4.754 4.556 0.000 0.000 0.361 192 H C 0.393 175.653 175.328 -0.113 0.000 1.169 192 H CA -0.415 55.558 56.048 -0.124 0.000 1.198 192 H CB 2.379 32.007 29.762 -0.222 0.000 1.700 192 H HN -0.134 nan 8.280 nan 0.000 0.542 193 K N 1.045 121.427 120.400 -0.029 0.000 2.214 193 K HA 0.163 4.483 4.320 0.000 0.000 0.210 193 K C -0.118 176.446 176.600 -0.059 0.000 1.036 193 K CA 0.292 56.569 56.287 -0.016 0.000 0.958 193 K CB 0.523 33.010 32.500 -0.023 0.000 0.973 193 K HN 0.223 nan 8.250 nan 0.000 0.466 194 V N 2.477 122.268 119.914 -0.204 0.000 2.465 194 V HA 0.231 4.351 4.120 0.000 0.000 0.279 194 V C -1.045 174.734 176.094 -0.526 0.000 1.045 194 V CA -0.465 61.685 62.300 -0.250 0.000 0.938 194 V CB 0.628 32.352 31.823 -0.166 0.000 0.986 194 V HN 0.162 nan 8.190 nan 0.000 0.467 195 Y N 2.626 122.662 120.300 -0.439 0.000 2.331 195 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 195 Y C 0.246 175.993 175.900 -0.255 0.000 0.960 195 Y CA -0.450 57.418 58.100 -0.388 0.000 1.130 195 Y CB 2.105 40.135 38.460 -0.717 0.000 1.164 195 Y HN 0.757 nan 8.280 nan 0.000 0.458 196 A N 2.235 125.098 122.820 0.072 0.000 2.393 196 A HA 0.730 5.050 4.320 0.000 0.000 0.306 196 A C -0.914 176.624 177.584 -0.077 0.000 1.050 196 A CA -0.772 51.265 52.037 -0.000 0.000 0.724 196 A CB 0.370 19.331 19.000 -0.064 0.000 1.248 196 A HN 0.930 nan 8.150 nan 0.000 0.424 197 c N 1.094 119.482 118.600 -0.353 0.000 2.351 197 c HA 0.840 5.410 4.570 0.000 0.000 0.326 197 c C -0.227 173.625 174.090 -0.397 0.000 1.272 197 c CA -0.644 55.244 56.329 -0.735 0.000 1.650 197 c CB 0.508 42.233 42.510 -1.309 0.000 2.257 197 c HN 0.934 nan 8.230 nan 0.000 0.505 198 E N 2.511 122.511 120.200 -0.334 0.000 2.155 198 E HA 0.550 4.900 4.350 0.000 0.000 0.264 198 E C -1.323 175.154 176.600 -0.204 0.000 0.886 198 E CA -0.401 55.872 56.400 -0.213 0.000 0.752 198 E CB 1.722 31.333 29.700 -0.148 0.000 1.133 198 E HN 0.732 nan 8.360 nan 0.000 0.414 199 V N 4.423 124.228 119.914 -0.182 0.000 2.350 199 V HA 0.255 4.375 4.120 0.000 0.000 0.276 199 V C -0.042 175.984 176.094 -0.115 0.000 1.028 199 V CA -0.429 61.768 62.300 -0.171 0.000 0.860 199 V CB 1.523 33.224 31.823 -0.203 0.000 0.990 199 V HN 0.694 nan 8.190 nan 0.000 0.453 200 T N 4.778 119.279 114.554 -0.089 0.000 2.767 200 T HA 0.574 4.925 4.350 0.000 0.000 0.284 200 T C -0.765 173.938 174.700 0.005 0.000 0.973 200 T CA -0.237 61.836 62.100 -0.045 0.000 0.996 200 T CB 0.719 69.559 68.868 -0.047 0.000 0.927 200 T HN 0.827 nan 8.240 nan 0.000 0.456 201 H N 0.845 119.855 119.070 -0.100 0.000 3.012 201 H HA 0.322 4.878 4.556 0.000 0.000 0.367 201 H C 0.870 176.175 175.328 -0.039 0.000 1.211 201 H CA -0.561 55.435 56.048 -0.087 0.000 1.139 201 H CB 1.643 31.329 29.762 -0.127 0.000 1.838 201 H HN 0.513 nan 8.280 nan 0.000 0.550 202 Q N 2.096 121.478 119.800 -0.696 0.000 2.112 202 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 202 Q C 1.593 177.443 176.000 -0.250 0.000 0.987 202 Q CA 2.032 57.572 55.803 -0.438 0.000 0.858 202 Q CB -0.200 28.252 28.738 -0.476 0.000 0.905 202 Q HN 0.882 nan 8.270 nan 0.000 0.420 203 G N -0.789 107.880 108.800 -0.218 0.000 2.813 203 G HA2 0.102 4.062 3.960 0.000 0.000 0.209 203 G HA3 0.102 4.062 3.960 0.000 0.000 0.209 203 G C 0.207 175.176 174.900 0.115 0.000 1.150 203 G CA -0.124 45.040 45.100 0.107 0.000 0.785 203 G HN 0.096 nan 8.290 nan 0.000 0.535 204 L N 0.467 121.740 121.223 0.083 0.000 2.322 204 L HA 0.303 4.643 4.340 0.000 0.000 0.279 204 L C 1.771 178.644 176.870 0.004 0.000 1.036 204 L CA -0.517 54.349 54.840 0.042 0.000 0.807 204 L CB 1.900 43.980 42.059 0.035 0.000 1.226 204 L HN 0.126 nan 8.230 nan 0.000 0.433 205 S N 1.297 116.997 115.700 -0.000 0.000 2.387 205 S HA -0.028 4.442 4.470 0.000 0.000 0.226 205 S C 0.650 175.240 174.600 -0.017 0.000 1.026 205 S CA 0.919 59.113 58.200 -0.009 0.000 0.972 205 S CB 0.151 63.347 63.200 -0.007 0.000 0.814 205 S HN 0.808 nan 8.310 nan 0.000 0.477 206 S N -0.160 115.528 115.700 -0.020 0.000 2.596 206 S HA 0.688 5.158 4.470 0.000 0.000 0.270 206 S C -3.369 171.210 174.600 -0.034 0.000 1.155 206 S CA -1.475 56.709 58.200 -0.027 0.000 0.827 206 S CB 0.867 64.051 63.200 -0.027 0.000 1.130 206 S HN 0.091 nan 8.310 nan 0.000 0.467 207 P HA 0.252 nan 4.420 nan 0.000 0.266 207 P C -1.056 176.204 177.300 -0.067 0.000 1.195 207 P CA -0.298 62.768 63.100 -0.057 0.000 0.768 207 P CB 0.320 31.983 31.700 -0.062 0.000 0.838 208 V N 3.866 123.729 119.914 -0.084 0.000 2.370 208 V HA 0.240 4.360 4.120 0.000 0.000 0.279 208 V C 0.279 176.303 176.094 -0.117 0.000 1.029 208 V CA -0.109 62.133 62.300 -0.097 0.000 0.870 208 V CB 1.301 33.057 31.823 -0.111 0.000 0.984 208 V HN 0.511 nan 8.190 nan 0.000 0.451 209 T N 5.887 120.378 114.554 -0.105 0.000 2.756 209 T HA 0.397 4.747 4.350 0.000 0.000 0.290 209 T C -0.156 174.485 174.700 -0.099 0.000 0.985 209 T CA -0.759 61.274 62.100 -0.112 0.000 0.955 209 T CB 0.705 69.519 68.868 -0.091 0.000 0.930 209 T HN 0.398 nan 8.240 nan 0.000 0.451 210 K N 2.745 123.079 120.400 -0.110 0.000 2.130 210 K HA 0.708 5.028 4.320 0.000 0.000 0.268 210 K C 0.025 176.616 176.600 -0.014 0.000 0.983 210 K CA -0.543 55.705 56.287 -0.066 0.000 0.893 210 K CB 1.720 34.172 32.500 -0.080 0.000 1.066 210 K HN 0.803 nan 8.250 nan 0.000 0.450 211 S N 0.957 116.684 115.700 0.045 0.000 2.625 211 S HA 0.814 5.284 4.470 0.000 0.000 0.271 211 S C -0.930 173.788 174.600 0.197 0.000 1.161 211 S CA -1.039 57.202 58.200 0.067 0.000 0.820 211 S CB 1.160 64.347 63.200 -0.022 0.000 1.137 211 S HN 0.526 nan 8.310 nan 0.000 0.470 212 F N -1.155 118.878 119.950 0.138 0.000 2.668 212 F HA 0.803 5.330 4.527 0.001 0.000 0.309 212 F C -1.580 174.323 175.800 0.171 0.000 1.117 212 F CA -1.072 57.006 58.000 0.130 0.000 0.951 212 F CB 0.724 39.803 39.000 0.132 0.000 1.323 212 F HN 0.469 nan 8.300 nan 0.000 0.451 213 N N 1.965 120.857 118.700 0.321 0.000 2.430 213 N HA 0.415 5.155 4.740 0.000 0.000 0.292 213 N C -0.581 175.166 175.510 0.396 0.000 1.051 213 N CA -0.777 52.413 53.050 0.234 0.000 0.917 213 N CB 1.687 40.253 38.487 0.132 0.000 1.164 213 N HN 0.722 nan 8.380 nan 0.000 0.484 214 R N 0.000 120.698 120.500 0.331 0.000 2.786 214 R HA 0.000 4.340 4.340 0.000 0.000 0.208 214 R CA 0.000 56.267 56.100 0.279 0.000 0.921 214 R CB 0.000 30.366 30.300 0.110 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535