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 2j9y_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSXXX XXXXXXXXXX XXHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.645 176.600 0.075 0.000 1.382 2 E CA 0.000 56.461 56.400 0.102 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 R N -0.086 120.423 120.500 0.014 0.000 2.090 3 R HA -0.015 4.325 4.340 0.000 0.000 0.228 3 R C 1.887 178.123 176.300 -0.106 0.000 1.110 3 R CA 1.481 57.527 56.100 -0.089 0.000 0.973 3 R CB -0.182 29.997 30.300 -0.202 0.000 0.869 3 R HN 0.195 nan 8.270 nan 0.000 0.440 4 Y N 1.241 121.582 120.300 0.067 0.000 2.181 4 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 4 Y C 2.407 178.414 175.900 0.178 0.000 1.146 4 Y CA 1.183 59.337 58.100 0.090 0.000 1.164 4 Y CB -0.297 38.339 38.460 0.293 0.000 0.982 4 Y HN 0.112 nan 8.280 nan 0.000 0.515 5 E N 0.025 120.438 120.200 0.355 0.000 2.038 5 E HA -0.229 4.121 4.350 0.000 0.000 0.195 5 E C 1.873 178.588 176.600 0.192 0.000 1.000 5 E CA 1.297 57.871 56.400 0.291 0.000 0.803 5 E CB -0.089 29.728 29.700 0.195 0.000 0.750 5 E HN 0.459 nan 8.360 nan 0.000 0.448 6 N N 0.802 119.564 118.700 0.103 0.000 2.120 6 N HA -0.175 4.565 4.740 0.000 0.000 0.188 6 N C 1.897 177.419 175.510 0.020 0.000 1.024 6 N CA 0.656 53.736 53.050 0.051 0.000 0.852 6 N CB -0.450 38.046 38.487 0.015 0.000 1.003 6 N HN 0.133 nan 8.380 nan 0.000 0.424 7 L N 0.482 121.677 121.223 -0.047 0.000 1.955 7 L HA -0.080 4.260 4.340 0.000 0.000 0.213 7 L C 1.860 178.658 176.870 -0.119 0.000 1.072 7 L CA 1.639 56.382 54.840 -0.162 0.000 0.755 7 L CB -1.050 40.794 42.059 -0.357 0.000 0.888 7 L HN -0.059 nan 8.230 nan 0.000 0.432 8 F N 0.233 120.236 119.950 0.089 0.000 2.202 8 F HA -0.174 4.353 4.527 0.001 0.000 0.301 8 F C 2.526 178.359 175.800 0.054 0.000 1.082 8 F CA 1.252 59.298 58.000 0.076 0.000 1.313 8 F CB -1.448 37.611 39.000 0.098 0.000 1.024 8 F HN 0.250 nan 8.300 nan 0.000 0.495 9 A N -0.325 122.625 122.820 0.216 0.000 1.902 9 A HA -0.223 4.097 4.320 0.000 0.000 0.217 9 A C 2.155 179.791 177.584 0.086 0.000 1.181 9 A CA 1.667 53.783 52.037 0.132 0.000 0.623 9 A CB -0.719 18.343 19.000 0.103 0.000 0.818 9 A HN 0.469 nan 8.150 nan 0.000 0.443 10 Q N -0.480 119.356 119.800 0.059 0.000 2.123 10 Q HA 0.075 4.415 4.340 0.000 0.000 0.199 10 Q C 1.847 177.868 176.000 0.035 0.000 0.966 10 Q CA 0.984 56.806 55.803 0.032 0.000 0.845 10 Q CB -0.233 28.508 28.738 0.006 0.000 0.907 10 Q HN 0.642 nan 8.270 nan 0.000 0.439 11 L N 0.651 121.902 121.223 0.047 0.000 2.465 11 L HA -0.083 4.257 4.340 0.000 0.000 0.224 11 L C 1.810 178.729 176.870 0.081 0.000 1.145 11 L CA 0.485 55.359 54.840 0.057 0.000 0.834 11 L CB -0.224 41.875 42.059 0.067 0.000 0.944 11 L HN 0.256 nan 8.230 nan 0.000 0.451 12 N N -0.224 118.531 118.700 0.093 0.000 2.402 12 N HA -0.120 4.620 4.740 0.000 0.000 0.174 12 N C 1.322 176.863 175.510 0.052 0.000 1.027 12 N CA 0.668 53.765 53.050 0.080 0.000 0.891 12 N CB 0.264 38.805 38.487 0.090 0.000 1.016 12 N HN 0.098 nan 8.380 nan 0.000 0.439 13 D N -0.254 120.173 120.400 0.045 0.000 2.363 13 D HA 0.029 4.669 4.640 0.000 0.000 0.220 13 D C 0.729 177.044 176.300 0.025 0.000 0.994 13 D CA 0.505 54.524 54.000 0.032 0.000 0.890 13 D CB 0.191 41.007 40.800 0.028 0.000 0.906 13 D HN 0.359 nan 8.370 nan 0.000 0.530 14 R N -0.011 120.505 120.500 0.027 0.000 2.543 14 R HA 0.210 4.550 4.340 0.000 0.000 0.323 14 R C 0.054 176.366 176.300 0.020 0.000 1.002 14 R CA -0.500 55.611 56.100 0.019 0.000 1.106 14 R CB 0.830 31.139 30.300 0.015 0.000 1.280 14 R HN -0.188 nan 8.270 nan 0.000 0.549 15 R N 2.047 122.563 120.500 0.026 0.000 3.516 15 R HA -0.196 4.144 4.340 0.000 0.000 0.271 15 R C -0.725 175.589 176.300 0.024 0.000 1.098 15 R CA 1.271 57.385 56.100 0.024 0.000 0.732 15 R CB -1.502 28.808 30.300 0.015 0.000 1.152 15 R HN 0.634 nan 8.270 nan 0.000 0.455 16 E N -1.958 118.262 120.200 0.034 0.000 2.410 16 E HA 0.714 5.064 4.350 0.000 0.000 0.269 16 E C 0.393 177.027 176.600 0.057 0.000 0.937 16 E CA -0.805 55.615 56.400 0.033 0.000 0.793 16 E CB 1.557 31.269 29.700 0.020 0.000 1.314 16 E HN 0.095 nan 8.360 nan 0.000 0.447 17 G N -0.134 108.698 108.800 0.054 0.000 2.702 17 G HA2 0.666 4.626 3.960 0.000 0.000 0.254 17 G HA3 0.666 4.626 3.960 0.000 0.000 0.254 17 G C -1.040 173.911 174.900 0.085 0.000 1.380 17 G CA -0.433 44.718 45.100 0.085 0.000 1.042 17 G HN 0.666 nan 8.290 nan 0.000 0.557 18 A N -1.476 121.406 122.820 0.103 0.000 2.423 18 A HA 0.715 5.035 4.320 0.000 0.000 0.304 18 A C -1.862 175.792 177.584 0.116 0.000 1.104 18 A CA -0.574 51.505 52.037 0.070 0.000 0.757 18 A CB 1.739 20.755 19.000 0.028 0.000 1.313 18 A HN 1.098 nan 8.150 nan 0.000 0.423 19 F N 2.339 122.244 119.950 -0.074 0.000 2.610 19 F HA 0.556 5.083 4.527 0.000 0.000 0.355 19 F C -1.288 174.467 175.800 -0.076 0.000 1.140 19 F CA -0.941 57.009 58.000 -0.084 0.000 1.037 19 F CB 1.394 40.330 39.000 -0.107 0.000 1.287 19 F HN 0.263 nan 8.300 nan 0.000 0.457 20 V N 8.617 128.207 119.914 -0.540 0.000 2.333 20 V HA 0.441 4.561 4.120 0.000 0.000 0.274 20 V C -2.057 173.680 176.094 -0.595 0.000 1.028 20 V CA -1.479 60.514 62.300 -0.510 0.000 0.851 20 V CB 1.061 32.718 31.823 -0.277 0.000 1.000 20 V HN 0.576 nan 8.190 nan 0.000 0.456 21 P HA 0.430 nan 4.420 nan 0.000 0.282 21 P C -1.224 176.053 177.300 -0.038 0.000 1.259 21 P CA -0.533 62.372 63.100 -0.325 0.000 0.826 21 P CB 1.749 33.271 31.700 -0.298 0.000 1.064 22 F N 2.512 122.420 119.950 -0.071 0.000 2.540 22 F HA 0.568 5.095 4.527 0.000 0.000 0.317 22 F C -1.195 174.598 175.800 -0.011 0.000 1.104 22 F CA -0.580 57.407 58.000 -0.022 0.000 0.913 22 F CB 1.628 40.639 39.000 0.018 0.000 1.170 22 F HN 0.287 nan 8.300 nan 0.000 0.450 23 V N 0.994 120.324 119.914 -0.973 0.000 3.178 23 V HA 0.637 4.757 4.120 0.000 0.000 0.302 23 V C -0.822 174.767 176.094 -0.841 0.000 1.262 23 V CA -0.822 61.086 62.300 -0.654 0.000 1.030 23 V CB 1.295 32.946 31.823 -0.286 0.000 1.074 23 V HN 0.778 nan 8.190 nan 0.000 0.438 24 T N 3.808 118.117 114.554 -0.408 0.000 2.806 24 T HA 0.614 4.964 4.350 0.000 0.000 0.290 24 T C 0.018 174.597 174.700 -0.203 0.000 0.966 24 T CA -0.221 61.724 62.100 -0.259 0.000 1.060 24 T CB 0.810 69.631 68.868 -0.078 0.000 0.927 24 T HN 0.626 nan 8.240 nan 0.000 0.485 25 L N 2.546 123.654 121.223 -0.191 0.000 2.416 25 L HA 0.406 4.746 4.340 0.000 0.000 0.272 25 L C 1.570 178.359 176.870 -0.135 0.000 1.161 25 L CA 0.235 54.982 54.840 -0.156 0.000 0.845 25 L CB 0.243 42.208 42.059 -0.156 0.000 1.119 25 L HN 1.025 nan 8.230 nan 0.000 0.464 26 G N 1.712 110.448 108.800 -0.108 0.000 2.159 26 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 26 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 26 G C -0.210 174.637 174.900 -0.088 0.000 0.977 26 G CA 0.280 45.324 45.100 -0.094 0.000 0.652 26 G HN 0.746 nan 8.290 nan 0.000 0.531 27 D N -0.113 120.234 120.400 -0.087 0.000 2.308 27 D HA 0.590 5.230 4.640 0.000 0.000 0.242 27 D C -0.783 175.488 176.300 -0.048 0.000 1.059 27 D CA -2.017 51.943 54.000 -0.066 0.000 0.830 27 D CB 1.819 42.578 40.800 -0.067 0.000 1.161 27 D HN 0.002 nan 8.370 nan 0.000 0.494 28 P HA 0.230 nan 4.420 nan 0.000 0.249 28 P C 0.138 177.423 177.300 -0.024 0.000 1.229 28 P CA 0.032 63.117 63.100 -0.024 0.000 0.788 28 P CB 0.543 32.236 31.700 -0.012 0.000 1.072 29 G N -0.720 108.062 108.800 -0.030 0.000 2.523 29 G HA2 0.310 4.270 3.960 0.000 0.000 0.291 29 G HA3 0.310 4.270 3.960 0.000 0.000 0.291 29 G C 0.285 175.167 174.900 -0.030 0.000 1.450 29 G CA -0.585 44.500 45.100 -0.025 0.000 0.790 29 G HN -0.248 nan 8.290 nan 0.000 0.496 30 I N 0.362 120.917 120.570 -0.024 0.000 2.142 30 I HA -0.087 4.083 4.170 0.000 0.000 0.240 30 I C 2.540 178.645 176.117 -0.019 0.000 1.078 30 I CA 1.421 62.706 61.300 -0.024 0.000 1.343 30 I CB -0.849 37.143 38.000 -0.014 0.000 1.046 30 I HN 0.516 nan 8.210 nan 0.000 0.405 31 E N 0.480 120.672 120.200 -0.013 0.000 2.031 31 E HA -0.260 4.090 4.350 0.000 0.000 0.193 31 E C 2.095 178.689 176.600 -0.011 0.000 0.994 31 E CA 1.232 57.627 56.400 -0.009 0.000 0.800 31 E CB -0.487 29.210 29.700 -0.005 0.000 0.752 31 E HN 0.439 nan 8.360 nan 0.000 0.447 32 Q N 0.969 120.762 119.800 -0.012 0.000 2.135 32 Q HA -0.114 4.227 4.340 0.000 0.000 0.204 32 Q C 2.204 178.192 176.000 -0.020 0.000 0.981 32 Q CA 1.886 57.682 55.803 -0.013 0.000 0.856 32 Q CB -0.455 28.275 28.738 -0.012 0.000 0.902 32 Q HN 0.123 nan 8.270 nan 0.000 0.425 33 S N -0.930 114.752 115.700 -0.030 0.000 2.356 33 S HA -0.090 4.380 4.470 0.000 0.000 0.223 33 S C 1.786 176.363 174.600 -0.039 0.000 1.032 33 S CA 1.250 59.424 58.200 -0.044 0.000 1.005 33 S CB -0.328 62.837 63.200 -0.059 0.000 0.867 33 S HN 0.513 nan 8.310 nan 0.000 0.449 34 L N 0.840 122.047 121.223 -0.026 0.000 2.042 34 L HA -0.126 4.215 4.340 0.000 0.000 0.210 34 L C 2.648 179.518 176.870 -0.001 0.000 1.076 34 L CA 1.520 56.352 54.840 -0.012 0.000 0.749 34 L CB -0.476 41.581 42.059 -0.004 0.000 0.893 34 L HN 0.298 nan 8.230 nan 0.000 0.432 35 K N 0.032 120.430 120.400 -0.002 0.000 2.148 35 K HA -0.099 4.221 4.320 0.000 0.000 0.204 35 K C 2.058 178.658 176.600 0.000 0.000 1.050 35 K CA 1.088 57.378 56.287 0.005 0.000 0.942 35 K CB -0.100 32.402 32.500 0.003 0.000 0.724 35 K HN 0.268 nan 8.250 nan 0.000 0.446 36 I N 1.059 121.622 120.570 -0.012 0.000 2.179 36 I HA -0.284 3.886 4.170 0.000 0.000 0.242 36 I C 2.237 178.338 176.117 -0.027 0.000 1.088 36 I CA 1.335 62.626 61.300 -0.016 0.000 1.357 36 I CB -0.231 37.752 38.000 -0.028 0.000 1.051 36 I HN 0.109 nan 8.210 nan 0.000 0.409 37 I N 0.566 121.110 120.570 -0.043 0.000 2.286 37 I HA -0.296 3.874 4.170 0.000 0.000 0.248 37 I C 2.001 178.071 176.117 -0.077 0.000 1.115 37 I CA 1.277 62.534 61.300 -0.071 0.000 1.392 37 I CB -0.501 37.450 38.000 -0.081 0.000 1.065 37 I HN 0.246 nan 8.210 nan 0.000 0.418 38 D N 0.427 120.817 120.400 -0.017 0.000 2.144 38 D HA -0.136 4.504 4.640 0.000 0.000 0.199 38 D C 2.207 178.505 176.300 -0.003 0.000 0.984 38 D CA 1.433 55.447 54.000 0.024 0.000 0.834 38 D CB -0.282 40.578 40.800 0.099 0.000 0.955 38 D HN 0.257 nan 8.370 nan 0.000 0.465 39 T N 1.035 115.589 114.554 0.000 0.000 2.708 39 T HA -0.105 4.245 4.350 0.000 0.000 0.266 39 T C 1.981 176.682 174.700 0.002 0.000 1.037 39 T CA 0.461 62.566 62.100 0.009 0.000 1.146 39 T CB -0.214 68.663 68.868 0.016 0.000 0.865 39 T HN 0.001 nan 8.240 nan 0.000 0.435 40 L N 0.784 121.999 121.223 -0.013 0.000 2.043 40 L HA -0.041 4.299 4.340 0.000 0.000 0.212 40 L C 2.296 179.144 176.870 -0.037 0.000 1.075 40 L CA 1.550 56.385 54.840 -0.009 0.000 0.752 40 L CB -0.738 41.297 42.059 -0.041 0.000 0.891 40 L HN 0.328 nan 8.230 nan 0.000 0.432 41 I N -1.113 119.393 120.570 -0.106 0.000 2.353 41 I HA -0.247 3.923 4.170 0.000 0.000 0.248 41 I C 2.116 178.196 176.117 -0.062 0.000 1.119 41 I CA 1.246 62.460 61.300 -0.144 0.000 1.417 41 I CB -0.363 37.423 38.000 -0.357 0.000 1.078 41 I HN 0.284 nan 8.210 nan 0.000 0.421 42 D N 1.193 121.577 120.400 -0.026 0.000 2.117 42 D HA -0.162 4.478 4.640 0.000 0.000 0.197 42 D C 2.216 178.520 176.300 0.008 0.000 0.987 42 D CA 1.444 55.447 54.000 0.007 0.000 0.829 42 D CB 0.143 40.955 40.800 0.020 0.000 0.961 42 D HN 0.284 nan 8.370 nan 0.000 0.460 43 A N -0.833 121.996 122.820 0.014 0.000 1.930 43 A HA 0.252 4.572 4.320 0.000 0.000 0.217 43 A C 1.979 179.573 177.584 0.017 0.000 1.175 43 A CA 1.826 53.875 52.037 0.020 0.000 0.627 43 A CB -0.306 18.719 19.000 0.041 0.000 0.815 43 A HN 0.475 nan 8.150 nan 0.000 0.443 44 G N -3.172 105.647 108.800 0.033 0.000 3.784 44 G HA2 0.370 4.330 3.960 0.000 0.000 0.220 44 G HA3 0.370 4.330 3.960 0.000 0.000 0.220 44 G C 0.215 175.164 174.900 0.082 0.000 0.895 44 G CA 0.082 45.206 45.100 0.041 0.000 0.939 44 G HN 1.199 nan 8.290 nan 0.000 0.708 45 A N 0.825 123.678 122.820 0.054 0.000 2.553 45 A HA 0.418 4.738 4.320 0.000 0.000 0.258 45 A C 1.207 178.752 177.584 -0.065 0.000 1.069 45 A CA 0.992 53.016 52.037 -0.023 0.000 0.767 45 A CB 0.180 19.117 19.000 -0.106 0.000 0.997 45 A HN 0.238 nan 8.150 nan 0.000 0.512 46 D N 1.381 121.739 120.400 -0.070 0.000 2.162 46 D HA 0.207 4.848 4.640 0.000 0.000 0.203 46 D C 0.878 177.090 176.300 -0.145 0.000 0.967 46 D CA 1.867 55.809 54.000 -0.096 0.000 0.840 46 D CB 0.270 41.018 40.800 -0.087 0.000 0.972 46 D HN 0.738 nan 8.370 nan 0.000 0.482 47 A N -0.260 122.468 122.820 -0.154 0.000 2.588 47 A HA 0.684 5.004 4.320 0.000 0.000 0.290 47 A C -1.596 175.916 177.584 -0.120 0.000 1.136 47 A CA -0.596 51.362 52.037 -0.131 0.000 0.681 47 A CB 1.174 20.142 19.000 -0.055 0.000 1.282 47 A HN 0.037 nan 8.150 nan 0.000 0.421 48 L N 0.093 121.279 121.223 -0.063 0.000 2.370 48 L HA 0.724 5.064 4.340 0.000 0.000 0.266 48 L C -0.791 176.108 176.870 0.049 0.000 1.002 48 L CA -0.710 54.096 54.840 -0.056 0.000 0.818 48 L CB 2.220 44.221 42.059 -0.095 0.000 1.325 48 L HN 0.817 nan 8.230 nan 0.000 0.418 49 E N 2.917 123.149 120.200 0.053 0.000 2.235 49 E HA 0.505 4.855 4.350 0.000 0.000 0.252 49 E C -1.734 174.858 176.600 -0.015 0.000 0.886 49 E CA -0.215 56.295 56.400 0.183 0.000 0.767 49 E CB 1.018 30.949 29.700 0.385 0.000 1.205 49 E HN 0.405 nan 8.360 nan 0.000 0.421 50 L N 3.333 124.516 121.223 -0.067 0.000 2.307 50 L HA 0.739 5.079 4.340 0.000 0.000 0.284 50 L C 0.727 177.502 176.870 -0.158 0.000 1.023 50 L CA -1.221 53.465 54.840 -0.257 0.000 0.810 50 L CB 2.071 44.019 42.059 -0.184 0.000 1.231 50 L HN 0.612 nan 8.230 nan 0.000 0.423 51 G N 2.265 110.887 108.800 -0.296 0.000 2.367 51 G HA2 0.528 4.488 3.960 0.000 0.000 0.314 51 G HA3 0.528 4.488 3.960 0.000 0.000 0.314 51 G C -0.682 174.205 174.900 -0.021 0.000 1.130 51 G CA -0.367 44.750 45.100 0.028 0.000 0.864 51 G HN 0.294 nan 8.290 nan 0.000 0.486 52 V N 4.018 123.955 119.914 0.038 0.000 2.383 52 V HA 0.235 4.356 4.120 0.000 0.000 0.275 52 V C -1.862 174.300 176.094 0.113 0.000 1.036 52 V CA -1.435 60.879 62.300 0.023 0.000 0.889 52 V CB 1.694 33.538 31.823 0.035 0.000 0.985 52 V HN 0.594 nan 8.190 nan 0.000 0.459 53 P HA 0.030 nan 4.420 nan 0.000 0.260 53 P C -0.969 176.531 177.300 0.333 0.000 1.185 53 P CA 0.355 63.425 63.100 -0.050 0.000 0.763 53 P CB -0.005 31.318 31.700 -0.628 0.000 0.776 54 F N 2.788 122.938 119.950 0.332 0.000 2.495 54 F HA 0.289 4.816 4.527 0.000 0.000 0.327 54 F C 1.543 177.557 175.800 0.357 0.000 1.103 54 F CA -0.779 57.431 58.000 0.351 0.000 0.949 54 F CB 1.460 40.585 39.000 0.209 0.000 1.142 54 F HN 0.306 nan 8.300 nan 0.000 0.457 55 S N 1.719 117.140 115.700 -0.464 0.000 2.387 55 S HA -0.180 4.290 4.470 0.000 0.000 0.230 55 S C 0.126 174.362 174.600 -0.607 0.000 1.035 55 S CA 1.685 59.495 58.200 -0.651 0.000 1.014 55 S CB -0.522 62.265 63.200 -0.688 0.000 0.836 55 S HN 0.685 nan 8.310 nan 0.000 0.466 56 D N 2.250 122.059 120.400 -0.984 0.000 2.513 56 D HA 0.301 4.941 4.640 0.000 0.000 0.295 56 D C -2.835 173.262 176.300 -0.338 0.000 1.202 56 D CA -1.245 52.443 54.000 -0.521 0.000 0.849 56 D CB 1.301 41.849 40.800 -0.420 0.000 1.116 56 D HN 0.290 nan 8.370 nan 0.000 0.502 57 P HA 0.022 nan 4.420 nan 0.000 0.249 57 P C 0.573 177.851 177.300 -0.038 0.000 1.737 57 P CA -0.379 62.588 63.100 -0.221 0.000 1.128 57 P CB 0.132 31.938 31.700 0.176 0.000 1.942 58 L N -0.554 120.621 121.223 -0.080 0.000 2.711 58 L HA 0.305 4.646 4.340 0.000 0.000 0.242 58 L C 1.360 178.310 176.870 0.133 0.000 1.153 58 L CA 0.926 55.788 54.840 0.037 0.000 0.898 58 L CB -1.160 40.913 42.059 0.024 0.000 1.044 58 L HN 0.169 nan 8.230 nan 0.000 0.437 59 A N -2.009 120.969 122.820 0.263 0.000 2.603 59 A HA 0.373 4.693 4.320 0.000 0.000 0.277 59 A C -0.028 177.679 177.584 0.205 0.000 1.158 59 A CA -0.379 51.806 52.037 0.246 0.000 0.962 59 A CB 0.041 19.210 19.000 0.281 0.000 1.189 59 A HN 0.329 nan 8.150 nan 0.000 0.552 60 D N -0.069 120.452 120.400 0.202 0.000 2.481 60 D HA 0.477 5.117 4.640 0.000 0.000 0.244 60 D C 0.391 176.739 176.300 0.081 0.000 1.057 60 D CA -0.022 54.055 54.000 0.128 0.000 0.848 60 D CB 1.967 42.874 40.800 0.177 0.000 1.388 60 D HN 0.191 nan 8.370 nan 0.000 0.475 61 G N 1.099 109.921 108.800 0.036 0.000 2.651 61 G HA2 0.196 4.157 3.960 0.000 0.000 0.260 61 G HA3 0.196 4.157 3.960 0.000 0.000 0.260 61 G C -1.627 173.294 174.900 0.034 0.000 1.216 61 G CA -0.769 44.347 45.100 0.026 0.000 0.913 61 G HN 0.218 nan 8.290 nan 0.000 0.535 62 P HA -0.133 nan 4.420 nan 0.000 0.216 62 P C 2.093 179.413 177.300 0.034 0.000 1.150 62 P CA 2.130 65.248 63.100 0.030 0.000 0.843 62 P CB -0.054 31.658 31.700 0.020 0.000 0.787 63 T N -0.203 114.365 114.554 0.025 0.000 2.597 63 T HA -0.201 4.149 4.350 0.000 0.000 0.267 63 T C 1.757 176.490 174.700 0.055 0.000 1.053 63 T CA 1.503 63.620 62.100 0.028 0.000 1.165 63 T CB -1.123 67.751 68.868 0.011 0.000 0.863 63 T HN 0.134 nan 8.240 nan 0.000 0.427 64 I N 1.005 121.617 120.570 0.070 0.000 2.439 64 I HA -0.129 4.041 4.170 0.000 0.000 0.251 64 I C 2.825 179.015 176.117 0.121 0.000 1.139 64 I CA 0.972 62.343 61.300 0.119 0.000 1.438 64 I CB -0.496 37.585 38.000 0.135 0.000 1.085 64 I HN 0.299 nan 8.210 nan 0.000 0.427 65 Q N 0.913 120.774 119.800 0.101 0.000 2.061 65 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 65 Q C 1.995 178.053 176.000 0.097 0.000 0.984 65 Q CA 1.595 57.460 55.803 0.103 0.000 0.846 65 Q CB -0.224 28.557 28.738 0.072 0.000 0.902 65 Q HN 0.554 nan 8.270 nan 0.000 0.421 66 N N 0.762 119.506 118.700 0.072 0.000 2.104 66 N HA -0.165 4.575 4.740 0.000 0.000 0.190 66 N C 1.756 177.301 175.510 0.059 0.000 1.024 66 N CA 1.391 54.477 53.050 0.060 0.000 0.853 66 N CB -0.411 38.101 38.487 0.042 0.000 1.008 66 N HN 0.238 nan 8.380 nan 0.000 0.424 67 A N 2.316 125.170 122.820 0.057 0.000 1.883 67 A HA -0.180 4.140 4.320 0.000 0.000 0.217 67 A C 2.080 179.663 177.584 -0.001 0.000 1.186 67 A CA 1.460 53.516 52.037 0.032 0.000 0.624 67 A CB -0.514 18.517 19.000 0.050 0.000 0.822 67 A HN 0.284 nan 8.150 nan 0.000 0.444 68 N N 0.037 118.756 118.700 0.032 0.000 2.043 68 N HA -0.147 4.593 4.740 0.000 0.000 0.193 68 N C 1.537 177.061 175.510 0.024 0.000 1.037 68 N CA 1.501 54.522 53.050 -0.048 0.000 0.851 68 N CB -0.643 37.949 38.487 0.176 0.000 1.027 68 N HN 0.299 nan 8.380 nan 0.000 0.422 69 L N 1.860 123.209 121.223 0.210 0.000 2.021 69 L HA -0.161 4.179 4.340 0.000 0.000 0.215 69 L C 2.473 179.433 176.870 0.150 0.000 1.074 69 L CA 1.514 56.506 54.840 0.254 0.000 0.760 69 L CB -0.697 41.447 42.059 0.141 0.000 0.889 69 L HN 0.161 nan 8.230 nan 0.000 0.433 70 R N -1.141 119.394 120.500 0.058 0.000 2.083 70 R HA -0.179 4.161 4.340 0.000 0.000 0.237 70 R C 2.238 178.529 176.300 -0.014 0.000 1.137 70 R CA 1.451 57.564 56.100 0.022 0.000 0.951 70 R CB -0.711 29.590 30.300 0.002 0.000 0.851 70 R HN 0.429 nan 8.270 nan 0.000 0.434 71 A N 0.974 123.731 122.820 -0.106 0.000 1.883 71 A HA -0.179 4.141 4.320 0.000 0.000 0.217 71 A C 1.951 179.445 177.584 -0.149 0.000 1.186 71 A CA 1.437 53.358 52.037 -0.193 0.000 0.624 71 A CB -0.709 18.073 19.000 -0.363 0.000 0.822 71 A HN 0.213 nan 8.150 nan 0.000 0.444 72 F N 0.191 120.151 119.950 0.018 0.000 2.216 72 F HA -0.062 4.465 4.527 0.000 0.000 0.300 72 F C 2.732 178.537 175.800 0.008 0.000 1.085 72 F CA 0.656 58.663 58.000 0.012 0.000 1.326 72 F CB -0.733 38.269 39.000 0.003 0.000 1.027 72 F HN 0.254 nan 8.300 nan 0.000 0.497 73 A N -0.337 122.587 122.820 0.173 0.000 2.067 73 A HA 0.125 4.445 4.320 0.000 0.000 0.219 73 A C 2.184 179.807 177.584 0.064 0.000 1.158 73 A CA 1.361 53.458 52.037 0.100 0.000 0.661 73 A CB -0.959 18.084 19.000 0.071 0.000 0.801 73 A HN 0.250 nan 8.150 nan 0.000 0.452 74 A N -1.815 121.033 122.820 0.048 0.000 2.308 74 A HA 0.448 4.768 4.320 0.000 0.000 0.217 74 A C 1.641 179.246 177.584 0.036 0.000 1.216 74 A CA 0.984 53.036 52.037 0.025 0.000 0.864 74 A CB -0.823 18.176 19.000 -0.002 0.000 0.902 74 A HN 1.773 nan 8.150 nan 0.000 0.499 75 G N -0.785 108.057 108.800 0.070 0.000 2.153 75 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 75 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 75 G C 0.241 175.185 174.900 0.073 0.000 0.994 75 G CA 0.225 45.376 45.100 0.083 0.000 0.698 75 G HN 0.761 nan 8.290 nan 0.000 0.521 76 V N 1.495 121.430 119.914 0.035 0.000 2.655 76 V HA 0.549 4.670 4.120 0.000 0.000 0.300 76 V C 1.082 177.196 176.094 0.034 0.000 1.044 76 V CA 0.963 63.255 62.300 -0.012 0.000 1.095 76 V CB 1.049 32.804 31.823 -0.113 0.000 0.952 76 V HN 0.957 nan 8.190 nan 0.000 0.485 77 T N 2.268 116.855 114.554 0.055 0.000 2.865 77 T HA 0.486 4.837 4.350 0.000 0.000 0.294 77 T C -2.279 172.486 174.700 0.109 0.000 1.119 77 T CA -1.930 60.240 62.100 0.118 0.000 1.007 77 T CB 2.142 71.089 68.868 0.132 0.000 1.225 77 T HN 0.288 nan 8.240 nan 0.000 0.515 78 P HA -0.042 nan 4.420 nan 0.000 0.216 78 P C 1.680 179.137 177.300 0.263 0.000 1.150 78 P CA 1.750 64.974 63.100 0.207 0.000 0.843 78 P CB -0.267 31.608 31.700 0.293 0.000 0.787 79 A N -0.214 122.742 122.820 0.228 0.000 1.883 79 A HA -0.277 4.044 4.320 0.000 0.000 0.217 79 A C 2.193 179.878 177.584 0.167 0.000 1.186 79 A CA 1.705 53.868 52.037 0.210 0.000 0.624 79 A CB -1.332 17.744 19.000 0.127 0.000 0.822 79 A HN 0.230 nan 8.150 nan 0.000 0.444 80 Q N -1.224 118.638 119.800 0.103 0.000 2.224 80 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 80 Q C 2.231 178.249 176.000 0.031 0.000 0.970 80 Q CA 1.263 57.102 55.803 0.060 0.000 0.865 80 Q CB -0.426 28.333 28.738 0.036 0.000 0.922 80 Q HN 0.758 nan 8.270 nan 0.000 0.445 81 C N -0.114 119.189 119.300 0.005 0.000 2.446 81 C HA -0.103 4.357 4.460 0.000 0.000 0.277 81 C C 2.211 177.112 174.990 -0.148 0.000 1.275 81 C CA 0.431 59.386 59.018 -0.106 0.000 1.727 81 C CB -0.934 26.696 27.740 -0.184 0.000 2.010 81 C HN 0.437 nan 8.230 nan 0.000 0.486 82 F N 1.265 121.208 119.950 -0.011 0.000 2.365 82 F HA -0.065 4.463 4.527 0.000 0.000 0.300 82 F C 2.306 178.088 175.800 -0.029 0.000 1.090 82 F CA 1.312 59.291 58.000 -0.034 0.000 1.408 82 F CB -0.559 38.410 39.000 -0.051 0.000 1.060 82 F HN 0.372 nan 8.300 nan 0.000 0.534 83 E N -0.409 119.873 120.200 0.136 0.000 2.107 83 E HA -0.192 4.158 4.350 0.000 0.000 0.191 83 E C 2.208 178.831 176.600 0.037 0.000 0.982 83 E CA 1.176 57.622 56.400 0.075 0.000 0.809 83 E CB -0.169 29.564 29.700 0.054 0.000 0.756 83 E HN 0.407 nan 8.360 nan 0.000 0.459 84 M N 0.173 119.779 119.600 0.009 0.000 2.099 84 M HA -0.153 4.327 4.480 0.000 0.000 0.262 84 M C 1.972 178.262 176.300 -0.017 0.000 1.067 84 M CA 0.967 56.258 55.300 -0.015 0.000 1.124 84 M CB -0.128 32.445 32.600 -0.044 0.000 1.353 84 M HN 0.106 nan 8.290 nan 0.000 0.410 85 L N 0.446 121.648 121.223 -0.034 0.000 2.079 85 L HA -0.146 4.194 4.340 0.000 0.000 0.210 85 L C 2.769 179.649 176.870 0.017 0.000 1.081 85 L CA 2.057 56.879 54.840 -0.029 0.000 0.752 85 L CB -1.623 40.397 42.059 -0.066 0.000 0.896 85 L HN 0.266 nan 8.230 nan 0.000 0.433 86 A N -0.948 121.895 122.820 0.040 0.000 1.930 86 A HA -0.129 4.191 4.320 0.000 0.000 0.217 86 A C 2.328 179.923 177.584 0.018 0.000 1.175 86 A CA 1.376 53.434 52.037 0.035 0.000 0.627 86 A CB -0.606 18.419 19.000 0.041 0.000 0.815 86 A HN 0.396 nan 8.150 nan 0.000 0.443 87 L N -0.685 120.546 121.223 0.014 0.000 2.072 87 L HA -0.120 4.220 4.340 0.000 0.000 0.205 87 L C 2.429 179.306 176.870 0.012 0.000 1.079 87 L CA 1.047 55.890 54.840 0.005 0.000 0.752 87 L CB -0.506 41.555 42.059 0.004 0.000 0.906 87 L HN 0.352 nan 8.230 nan 0.000 0.436 88 I N -0.312 120.278 120.570 0.033 0.000 2.226 88 I HA -0.274 3.896 4.170 0.000 0.000 0.245 88 I C 2.797 178.976 176.117 0.103 0.000 1.100 88 I CA 1.027 62.384 61.300 0.094 0.000 1.374 88 I CB -0.243 37.792 38.000 0.059 0.000 1.057 88 I HN 0.195 nan 8.210 nan 0.000 0.413 89 R N 1.329 121.857 120.500 0.047 0.000 2.096 89 R HA -0.206 4.134 4.340 0.000 0.000 0.235 89 R C 2.128 178.431 176.300 0.006 0.000 1.127 89 R CA 1.604 57.724 56.100 0.034 0.000 0.968 89 R CB -0.344 29.969 30.300 0.021 0.000 0.861 89 R HN 0.374 nan 8.270 nan 0.000 0.440 90 E N -0.134 120.059 120.200 -0.012 0.000 2.204 90 E HA -0.185 4.165 4.350 0.000 0.000 0.194 90 E C 1.256 177.804 176.600 -0.087 0.000 0.989 90 E CA 1.175 57.552 56.400 -0.037 0.000 0.824 90 E CB 0.172 29.854 29.700 -0.030 0.000 0.756 90 E HN 0.302 nan 8.360 nan 0.000 0.477 91 K N -0.881 119.430 120.400 -0.148 0.000 2.242 91 K HA 0.052 4.372 4.320 0.000 0.000 0.200 91 K C 0.090 176.364 176.600 -0.544 0.000 1.050 91 K CA 0.468 56.541 56.287 -0.357 0.000 0.981 91 K CB 0.422 32.634 32.500 -0.481 0.000 0.795 91 K HN 0.112 nan 8.250 nan 0.000 0.477 92 H N 0.526 119.579 119.070 -0.028 0.000 2.791 92 H HA 0.134 4.690 4.556 0.000 0.000 0.272 92 H C -2.123 173.182 175.328 -0.038 0.000 1.188 92 H CA -1.879 54.149 56.048 -0.034 0.000 1.436 92 H CB 1.347 31.085 29.762 -0.041 0.000 1.467 92 H HN 0.041 nan 8.280 nan 0.000 0.500 93 P HA -0.098 nan 4.420 nan 0.000 0.225 93 P C 1.280 178.579 177.300 -0.002 0.000 1.156 93 P CA 0.991 64.095 63.100 0.008 0.000 0.787 93 P CB 0.383 32.078 31.700 -0.009 0.000 0.802 94 T N -3.798 110.755 114.554 -0.001 0.000 3.000 94 T HA 0.162 4.513 4.350 0.000 0.000 0.248 94 T C 1.042 175.698 174.700 -0.073 0.000 1.034 94 T CA -0.328 61.751 62.100 -0.034 0.000 1.060 94 T CB -0.691 68.159 68.868 -0.030 0.000 0.983 94 T HN -0.016 nan 8.240 nan 0.000 0.482 95 I N 3.956 124.489 120.570 -0.062 0.000 2.668 95 I HA 0.207 4.377 4.170 0.000 0.000 0.285 95 I C -2.540 173.472 176.117 -0.174 0.000 1.168 95 I CA -2.362 58.867 61.300 -0.119 0.000 1.424 95 I CB 0.981 38.911 38.000 -0.117 0.000 1.377 95 I HN 0.027 nan 8.210 nan 0.000 0.560 96 P HA 0.225 nan 4.420 nan 0.000 0.271 96 P C -0.974 176.175 177.300 -0.250 0.000 1.216 96 P CA 0.244 63.064 63.100 -0.467 0.000 0.771 96 P CB 0.479 31.597 31.700 -0.969 0.000 0.864 97 I N 2.749 123.228 120.570 -0.152 0.000 2.389 97 I HA 0.484 4.654 4.170 0.000 0.000 0.288 97 I C 0.684 176.868 176.117 0.110 0.000 0.999 97 I CA -0.284 61.006 61.300 -0.017 0.000 1.129 97 I CB 1.947 39.932 38.000 -0.026 0.000 1.288 97 I HN 0.352 nan 8.210 nan 0.000 0.444 98 G N 6.822 115.738 108.800 0.194 0.000 2.448 98 G HA2 0.777 4.737 3.960 0.000 0.000 0.324 98 G HA3 0.777 4.737 3.960 0.000 0.000 0.324 98 G C -1.008 173.989 174.900 0.162 0.000 1.203 98 G CA -0.553 44.705 45.100 0.263 0.000 0.954 98 G HN 0.399 nan 8.290 nan 0.000 0.480 99 L N 1.729 123.037 121.223 0.141 0.000 2.334 99 L HA 0.502 4.842 4.340 0.000 0.000 0.276 99 L C -0.538 176.401 176.870 0.115 0.000 1.014 99 L CA -1.090 53.809 54.840 0.098 0.000 0.815 99 L CB 2.163 44.269 42.059 0.077 0.000 1.268 99 L HN 0.220 nan 8.230 nan 0.000 0.428 100 L N 4.410 125.707 121.223 0.123 0.000 2.277 100 L HA 0.518 4.858 4.340 0.000 0.000 0.284 100 L C -0.892 175.959 176.870 -0.031 0.000 1.028 100 L CA -0.080 54.806 54.840 0.078 0.000 0.835 100 L CB 1.256 43.467 42.059 0.253 0.000 1.215 100 L HN 0.624 nan 8.230 nan 0.000 0.425 101 M N 4.343 123.858 119.600 -0.142 0.000 2.724 101 M HA 0.411 4.891 4.480 0.000 0.000 0.310 101 M C -1.131 174.917 176.300 -0.420 0.000 1.217 101 M CA -0.585 54.591 55.300 -0.207 0.000 0.894 101 M CB 1.788 34.275 32.600 -0.189 0.000 1.719 101 M HN 0.337 nan 8.290 nan 0.000 0.479 102 Y N -0.472 119.627 120.300 -0.335 0.000 2.387 102 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 102 Y C 1.268 176.880 175.900 -0.481 0.000 1.067 102 Y CA -0.044 57.757 58.100 -0.499 0.000 1.114 102 Y CB 1.670 39.525 38.460 -1.009 0.000 1.208 102 Y HN 0.890 nan 8.280 nan 0.000 0.458 103 A N 2.517 125.214 122.820 -0.204 0.000 1.915 103 A HA -0.353 3.967 4.320 0.000 0.000 0.220 103 A C 2.029 179.603 177.584 -0.017 0.000 1.198 103 A CA 2.663 54.616 52.037 -0.141 0.000 0.647 103 A CB -0.738 18.178 19.000 -0.140 0.000 0.825 103 A HN 0.909 nan 8.150 nan 0.000 0.456 104 N N -0.860 117.796 118.700 -0.074 0.000 2.223 104 N HA -0.104 4.636 4.740 0.000 0.000 0.185 104 N C 1.306 176.867 175.510 0.085 0.000 1.016 104 N CA 1.133 54.240 53.050 0.094 0.000 0.863 104 N CB -0.279 38.322 38.487 0.190 0.000 0.983 104 N HN 0.287 nan 8.380 nan 0.000 0.429 105 L N -0.387 120.787 121.223 -0.081 0.000 2.275 105 L HA 0.004 4.345 4.340 0.000 0.000 0.215 105 L C 1.851 178.590 176.870 -0.219 0.000 1.119 105 L CA 0.795 55.613 54.840 -0.038 0.000 0.790 105 L CB -0.451 41.590 42.059 -0.030 0.000 0.919 105 L HN 0.083 nan 8.230 nan 0.000 0.443 106 V N -2.034 117.664 119.914 -0.359 0.000 2.500 106 V HA -0.148 3.972 4.120 0.000 0.000 0.243 106 V C 2.060 178.102 176.094 -0.087 0.000 1.039 106 V CA 0.891 62.804 62.300 -0.644 0.000 1.053 106 V CB -0.461 31.077 31.823 -0.475 0.000 0.695 106 V HN 0.333 nan 8.190 nan 0.000 0.463 107 F N 1.861 121.792 119.950 -0.031 0.000 2.367 107 F HA -0.050 4.477 4.527 0.000 0.000 0.298 107 F C 2.119 177.929 175.800 0.016 0.000 1.094 107 F CA 1.368 59.376 58.000 0.013 0.000 1.409 107 F CB -0.351 38.704 39.000 0.092 0.000 1.064 107 F HN 0.215 nan 8.300 nan 0.000 0.528 108 N N 1.086 119.815 118.700 0.049 0.000 2.058 108 N HA -0.321 4.419 4.740 0.000 0.000 0.200 108 N C 0.753 176.191 175.510 -0.120 0.000 1.033 108 N CA 2.504 55.549 53.050 -0.008 0.000 0.880 108 N CB -0.673 37.867 38.487 0.089 0.000 1.069 108 N HN 0.459 nan 8.380 nan 0.000 0.461 109 N N -0.562 118.098 118.700 -0.066 0.000 2.279 109 N HA 0.308 5.049 4.740 0.000 0.000 0.226 109 N C -0.825 174.619 175.510 -0.109 0.000 1.126 109 N CA 0.200 53.206 53.050 -0.072 0.000 0.846 109 N CB 0.635 39.113 38.487 -0.014 0.000 1.050 109 N HN 0.449 nan 8.380 nan 0.000 0.502 110 G N 0.583 109.262 108.800 -0.201 0.000 3.067 110 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 110 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 110 G C 0.425 175.278 174.900 -0.078 0.000 1.119 110 G CA -0.880 44.109 45.100 -0.185 0.000 0.790 110 G HN 0.121 nan 8.290 nan 0.000 0.605 111 I N 0.916 121.438 120.570 -0.079 0.000 2.179 111 I HA -0.136 4.034 4.170 0.000 0.000 0.242 111 I C 2.455 178.689 176.117 0.195 0.000 1.088 111 I CA 1.862 63.190 61.300 0.045 0.000 1.357 111 I CB -0.198 37.736 38.000 -0.110 0.000 1.051 111 I HN 0.701 nan 8.210 nan 0.000 0.409 112 D N 0.954 121.414 120.400 0.099 0.000 2.123 112 D HA -0.172 4.469 4.640 0.000 0.000 0.196 112 D C 2.180 178.468 176.300 -0.020 0.000 0.992 112 D CA 1.539 55.608 54.000 0.116 0.000 0.833 112 D CB 0.052 40.923 40.800 0.118 0.000 0.954 112 D HN 0.306 nan 8.370 nan 0.000 0.455 113 A N -0.591 122.218 122.820 -0.018 0.000 1.972 113 A HA -0.124 4.196 4.320 0.000 0.000 0.219 113 A C 2.099 179.603 177.584 -0.133 0.000 1.169 113 A CA 1.065 53.053 52.037 -0.082 0.000 0.635 113 A CB -1.015 17.950 19.000 -0.058 0.000 0.810 113 A HN 0.416 nan 8.150 nan 0.000 0.446 114 F N -0.706 119.133 119.950 -0.184 0.000 2.084 114 F HA -0.152 4.375 4.527 0.000 0.000 0.296 114 F C 2.065 177.675 175.800 -0.317 0.000 1.111 114 F CA 1.705 59.555 58.000 -0.250 0.000 1.224 114 F CB -0.419 38.438 39.000 -0.238 0.000 0.991 114 F HN 0.284 nan 8.300 nan 0.000 0.471 115 Y N 0.238 120.465 120.300 -0.121 0.000 2.352 115 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 115 Y C 2.537 178.132 175.900 -0.508 0.000 1.136 115 Y CA 1.070 59.023 58.100 -0.245 0.000 1.227 115 Y CB -1.139 37.269 38.460 -0.087 0.000 0.991 115 Y HN 0.184 nan 8.280 nan 0.000 0.545 116 A N 0.137 122.584 122.820 -0.622 0.000 1.902 116 A HA -0.223 4.097 4.320 0.000 0.000 0.217 116 A C 2.202 179.623 177.584 -0.273 0.000 1.181 116 A CA 1.859 53.625 52.037 -0.451 0.000 0.623 116 A CB -0.552 18.270 19.000 -0.296 0.000 0.818 116 A HN 0.327 nan 8.150 nan 0.000 0.443 117 R N -0.188 120.061 120.500 -0.418 0.000 2.096 117 R HA -0.115 4.226 4.340 0.000 0.000 0.235 117 R C 1.980 178.035 176.300 -0.408 0.000 1.127 117 R CA 2.134 57.914 56.100 -0.533 0.000 0.968 117 R CB -1.464 28.259 30.300 -0.962 0.000 0.861 117 R HN 0.544 nan 8.270 nan 0.000 0.440 118 C N 0.255 119.334 119.300 -0.368 0.000 2.432 118 C HA -0.067 4.393 4.460 0.000 0.000 0.277 118 C C 2.516 177.505 174.990 -0.001 0.000 1.249 118 C CA 1.180 60.146 59.018 -0.087 0.000 1.725 118 C CB -0.852 26.820 27.740 -0.114 0.000 2.028 118 C HN 0.682 nan 8.230 nan 0.000 0.477 119 E N 0.523 120.726 120.200 0.004 0.000 2.077 119 E HA -0.291 4.059 4.350 0.000 0.000 0.193 119 E C 2.256 178.872 176.600 0.027 0.000 0.989 119 E CA 1.339 57.775 56.400 0.061 0.000 0.800 119 E CB -0.375 29.401 29.700 0.127 0.000 0.746 119 E HN 0.712 nan 8.360 nan 0.000 0.452 120 Q N 0.258 120.049 119.800 -0.015 0.000 2.096 120 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 120 Q C 2.089 178.085 176.000 -0.007 0.000 0.982 120 Q CA 1.930 57.719 55.803 -0.024 0.000 0.850 120 Q CB 0.136 28.829 28.738 -0.075 0.000 0.901 120 Q HN 0.295 nan 8.270 nan 0.000 0.422 121 V N -0.789 119.129 119.914 0.007 0.000 2.951 121 V HA 0.080 4.200 4.120 0.000 0.000 0.255 121 V C 1.382 177.505 176.094 0.048 0.000 1.088 121 V CA 1.164 63.495 62.300 0.052 0.000 1.109 121 V CB 0.330 32.246 31.823 0.155 0.000 0.724 121 V HN 0.674 nan 8.190 nan 0.000 0.471 122 G N -0.301 108.525 108.800 0.043 0.000 2.154 122 G HA2 -0.181 3.779 3.960 0.000 0.000 0.186 122 G HA3 -0.181 3.779 3.960 0.000 0.000 0.186 122 G C 0.096 175.019 174.900 0.038 0.000 1.000 122 G CA -0.056 45.065 45.100 0.035 0.000 0.664 122 G HN 0.288 nan 8.290 nan 0.000 0.513 123 V N 1.123 121.072 119.914 0.058 0.000 2.811 123 V HA 0.266 4.386 4.120 0.000 0.000 0.302 123 V C 1.105 177.257 176.094 0.095 0.000 1.063 123 V CA 0.825 63.165 62.300 0.067 0.000 1.088 123 V CB 1.377 33.248 31.823 0.078 0.000 0.982 123 V HN 0.320 nan 8.190 nan 0.000 0.485 124 D N 1.117 121.586 120.400 0.116 0.000 2.379 124 D HA 0.112 4.752 4.640 0.000 0.000 0.218 124 D C 0.654 177.152 176.300 0.330 0.000 1.006 124 D CA 0.760 54.868 54.000 0.180 0.000 0.893 124 D CB 0.904 41.723 40.800 0.030 0.000 1.019 124 D HN 0.674 nan 8.370 nan 0.000 0.503 125 S N -0.488 115.406 115.700 0.324 0.000 2.596 125 S HA 0.641 5.111 4.470 0.000 0.000 0.270 125 S C -1.034 173.674 174.600 0.180 0.000 1.155 125 S CA -0.754 57.584 58.200 0.230 0.000 0.827 125 S CB 2.683 65.956 63.200 0.123 0.000 1.130 125 S HN -0.162 nan 8.310 nan 0.000 0.467 126 V N 1.540 121.533 119.914 0.131 0.000 2.668 126 V HA 0.524 4.645 4.120 0.000 0.000 0.304 126 V C -1.123 174.971 176.094 -0.001 0.000 1.071 126 V CA -0.582 61.802 62.300 0.140 0.000 0.894 126 V CB 1.661 33.670 31.823 0.310 0.000 1.008 126 V HN 0.930 nan 8.190 nan 0.000 0.425 127 L N 5.617 126.817 121.223 -0.039 0.000 2.298 127 L HA 0.658 4.998 4.340 0.000 0.000 0.284 127 L C -0.875 175.890 176.870 -0.175 0.000 1.013 127 L CA -0.572 54.181 54.840 -0.145 0.000 0.824 127 L CB 1.647 43.655 42.059 -0.085 0.000 1.221 127 L HN 0.497 nan 8.230 nan 0.000 0.418 128 V N 5.731 125.501 119.914 -0.240 0.000 2.348 128 V HA 0.230 4.351 4.120 0.000 0.000 0.270 128 V C 1.207 177.113 176.094 -0.314 0.000 1.037 128 V CA 0.132 62.252 62.300 -0.300 0.000 0.872 128 V CB 0.872 32.464 31.823 -0.387 0.000 1.002 128 V HN 1.002 nan 8.190 nan 0.000 0.464 129 A N 4.253 126.845 122.820 -0.379 0.000 1.948 129 A HA -0.167 4.153 4.320 0.000 0.000 0.220 129 A C 1.443 178.905 177.584 -0.203 0.000 1.177 129 A CA 2.017 53.846 52.037 -0.347 0.000 0.636 129 A CB -0.237 18.419 19.000 -0.574 0.000 0.815 129 A HN 0.916 nan 8.150 nan 0.000 0.449 130 D N -1.052 119.248 120.400 -0.166 0.000 2.615 130 D HA 0.285 4.925 4.640 0.000 0.000 0.236 130 D C -0.509 175.707 176.300 -0.141 0.000 1.233 130 D CA -0.211 53.743 54.000 -0.076 0.000 0.829 130 D CB -0.122 40.704 40.800 0.043 0.000 1.024 130 D HN 0.050 nan 8.370 nan 0.000 0.490 131 V N 2.622 122.415 119.914 -0.201 0.000 2.340 131 V HA 0.304 4.424 4.120 0.000 0.000 0.277 131 V C -2.086 173.961 176.094 -0.078 0.000 1.017 131 V CA -1.294 60.868 62.300 -0.231 0.000 0.820 131 V CB 1.667 33.169 31.823 -0.534 0.000 1.028 131 V HN 0.127 nan 8.190 nan 0.000 0.436 132 P HA 0.156 nan 4.420 nan 0.000 0.274 132 P C 1.331 178.654 177.300 0.039 0.000 1.246 132 P CA -0.117 62.992 63.100 0.016 0.000 0.795 132 P CB 1.536 33.229 31.700 -0.010 0.000 1.006 133 V N -1.220 118.693 119.914 -0.001 0.000 2.453 133 V HA -0.266 3.854 4.120 0.000 0.000 0.252 133 V C 1.980 178.053 176.094 -0.036 0.000 1.068 133 V CA 2.011 64.248 62.300 -0.106 0.000 1.070 133 V CB -1.734 29.991 31.823 -0.163 0.000 0.664 133 V HN 0.351 nan 8.190 nan 0.000 0.461 134 E N 0.779 120.974 120.200 -0.009 0.000 2.160 134 E HA -0.136 4.214 4.350 0.000 0.000 0.195 134 E C 2.085 178.688 176.600 0.006 0.000 0.991 134 E CA 1.638 58.038 56.400 0.001 0.000 0.810 134 E CB -0.211 29.488 29.700 -0.002 0.000 0.742 134 E HN 0.742 nan 8.360 nan 0.000 0.466 135 E N -0.788 119.421 120.200 0.015 0.000 2.538 135 E HA 0.087 4.438 4.350 0.000 0.000 0.207 135 E C 1.317 177.990 176.600 0.122 0.000 1.002 135 E CA 0.335 56.765 56.400 0.050 0.000 0.952 135 E CB 0.697 30.413 29.700 0.027 0.000 1.031 135 E HN 0.221 nan 8.360 nan 0.000 0.476 136 S N 0.511 116.266 115.700 0.091 0.000 2.453 136 S HA -0.003 4.467 4.470 0.000 0.000 0.231 136 S C 2.168 176.887 174.600 0.199 0.000 1.005 136 S CA 0.655 58.973 58.200 0.197 0.000 0.949 136 S CB 0.007 63.358 63.200 0.251 0.000 0.774 136 S HN 0.198 nan 8.310 nan 0.000 0.510 137 A N 3.676 126.517 122.820 0.034 0.000 1.883 137 A HA -0.150 4.170 4.320 0.000 0.000 0.222 137 A C 0.210 177.806 177.584 0.020 0.000 1.339 137 A CA 2.268 54.288 52.037 -0.028 0.000 0.692 137 A CB -2.175 16.803 19.000 -0.036 0.000 0.845 137 A HN 0.581 nan 8.150 nan 0.000 0.467 138 P HA -0.098 nan 4.420 nan 0.000 0.218 138 P C 1.043 178.251 177.300 -0.152 0.000 1.148 138 P CA 1.160 64.206 63.100 -0.090 0.000 0.822 138 P CB -0.175 31.421 31.700 -0.173 0.000 0.784 139 F N 0.613 120.579 119.950 0.027 0.000 2.098 139 F HA -0.085 4.443 4.527 0.000 0.000 0.294 139 F C 2.603 178.289 175.800 -0.190 0.000 1.107 139 F CA 1.223 59.233 58.000 0.018 0.000 1.234 139 F CB -1.001 38.064 39.000 0.109 0.000 1.002 139 F HN -0.165 nan 8.300 nan 0.000 0.472 140 R N 0.572 121.139 120.500 0.113 0.000 2.115 140 R HA -0.138 4.202 4.340 0.000 0.000 0.230 140 R C 1.786 178.037 176.300 -0.081 0.000 1.111 140 R CA 1.487 57.592 56.100 0.009 0.000 0.976 140 R CB -0.993 29.395 30.300 0.147 0.000 0.870 140 R HN 0.349 nan 8.270 nan 0.000 0.445 141 Q N 1.021 120.776 119.800 -0.074 0.000 2.079 141 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 141 Q C 2.373 178.311 176.000 -0.104 0.000 0.974 141 Q CA 1.731 57.490 55.803 -0.073 0.000 0.840 141 Q CB -0.142 28.563 28.738 -0.054 0.000 0.898 141 Q HN 0.529 nan 8.270 nan 0.000 0.430 142 A N 0.998 123.718 122.820 -0.167 0.000 1.930 142 A HA -0.091 4.229 4.320 0.000 0.000 0.217 142 A C 2.271 179.720 177.584 -0.225 0.000 1.175 142 A CA 1.455 53.419 52.037 -0.121 0.000 0.627 142 A CB -0.768 18.174 19.000 -0.097 0.000 0.815 142 A HN 0.390 nan 8.150 nan 0.000 0.443 143 A N -0.262 122.151 122.820 -0.678 0.000 1.865 143 A HA -0.054 4.266 4.320 0.000 0.000 0.217 143 A C 1.970 179.509 177.584 -0.074 0.000 1.191 143 A CA 1.799 53.534 52.037 -0.504 0.000 0.623 143 A CB -0.666 18.077 19.000 -0.429 0.000 0.826 143 A HN 0.394 nan 8.150 nan 0.000 0.444 144 L N -0.226 120.954 121.223 -0.071 0.000 2.079 144 L HA -0.135 4.205 4.340 0.000 0.000 0.210 144 L C 2.584 179.440 176.870 -0.024 0.000 1.081 144 L CA 1.732 56.565 54.840 -0.013 0.000 0.752 144 L CB -0.822 41.233 42.059 -0.007 0.000 0.896 144 L HN 0.339 nan 8.230 nan 0.000 0.433 145 R N -1.264 119.200 120.500 -0.060 0.000 2.148 145 R HA -0.107 4.233 4.340 0.000 0.000 0.227 145 R C 0.916 177.029 176.300 -0.312 0.000 1.103 145 R CA 0.987 56.981 56.100 -0.176 0.000 0.983 145 R CB -0.263 29.901 30.300 -0.226 0.000 0.874 145 R HN 0.502 nan 8.270 nan 0.000 0.451 146 H N -0.168 118.911 119.070 0.015 0.000 2.487 146 H HA 0.233 4.789 4.556 0.000 0.000 0.290 146 H C -0.290 175.075 175.328 0.061 0.000 1.081 146 H CA -0.397 55.681 56.048 0.049 0.000 1.116 146 H CB 0.222 30.043 29.762 0.097 0.000 1.560 146 H HN 0.098 nan 8.280 nan 0.000 0.548 147 N N 0.860 119.622 118.700 0.103 0.000 2.735 147 N HA -0.156 4.585 4.740 0.000 0.000 0.248 147 N C -0.895 174.696 175.510 0.136 0.000 1.083 147 N CA 0.576 53.684 53.050 0.098 0.000 0.703 147 N CB -1.024 37.511 38.487 0.080 0.000 1.005 147 N HN 0.329 nan 8.380 nan 0.000 0.550 148 I N 0.255 120.920 120.570 0.159 0.000 2.441 148 I HA 0.456 4.626 4.170 0.000 0.000 0.295 148 I C 0.844 177.045 176.117 0.139 0.000 0.994 148 I CA -1.238 60.178 61.300 0.194 0.000 1.144 148 I CB 1.543 39.733 38.000 0.317 0.000 1.314 148 I HN 0.082 nan 8.210 nan 0.000 0.445 149 A N 8.973 131.878 122.820 0.141 0.000 2.309 149 A HA 0.597 4.918 4.320 0.000 0.000 0.290 149 A C -2.336 175.232 177.584 -0.027 0.000 1.206 149 A CA -1.199 50.870 52.037 0.053 0.000 0.850 149 A CB -0.178 18.838 19.000 0.026 0.000 1.118 149 A HN 0.426 nan 8.150 nan 0.000 0.523 150 P HA 0.276 nan 4.420 nan 0.000 0.287 150 P C -0.713 176.318 177.300 -0.448 0.000 1.294 150 P CA -0.078 62.879 63.100 -0.239 0.000 0.776 150 P CB 1.009 32.599 31.700 -0.184 0.000 0.889 151 I N 4.828 125.082 120.570 -0.526 0.000 2.353 151 I HA 0.344 4.514 4.170 0.000 0.000 0.293 151 I C 0.330 176.085 176.117 -0.604 0.000 0.992 151 I CA -0.487 60.514 61.300 -0.499 0.000 1.268 151 I CB -0.066 37.678 38.000 -0.425 0.000 1.387 151 I HN 0.223 nan 8.210 nan 0.000 0.478 152 F N 5.629 125.559 119.950 -0.033 0.000 2.508 152 F HA 0.519 5.046 4.527 0.000 0.000 0.325 152 F C 0.470 176.283 175.800 0.021 0.000 1.090 152 F CA -0.707 57.288 58.000 -0.009 0.000 0.945 152 F CB 1.558 40.573 39.000 0.024 0.000 1.156 152 F HN 0.183 nan 8.300 nan 0.000 0.463 153 I N 2.504 123.168 120.570 0.157 0.000 2.395 153 I HA 0.151 4.321 4.170 0.000 0.000 0.289 153 I C -0.424 175.733 176.117 0.067 0.000 1.023 153 I CA -0.398 60.935 61.300 0.054 0.000 1.350 153 I CB 1.050 38.951 38.000 -0.166 0.000 1.409 153 I HN 0.543 nan 8.210 nan 0.000 0.507 154 C N 10.128 129.478 119.300 0.083 0.000 2.176 154 C HA 0.450 4.910 4.460 0.000 0.000 0.329 154 C C -1.761 173.228 174.990 -0.002 0.000 1.113 154 C CA -2.051 56.996 59.018 0.048 0.000 1.562 154 C CB -0.392 27.392 27.740 0.073 0.000 2.040 154 C HN 0.526 nan 8.230 nan 0.000 0.460 155 P HA 0.202 nan 4.420 nan 0.000 0.272 155 P C -2.081 175.196 177.300 -0.038 0.000 1.240 155 P CA -0.821 62.235 63.100 -0.074 0.000 0.791 155 P CB 0.491 32.148 31.700 -0.072 0.000 0.978 156 P HA -0.119 nan 4.420 nan 0.000 0.221 156 P C 0.655 177.954 177.300 -0.001 0.000 1.150 156 P CA 1.391 64.485 63.100 -0.010 0.000 0.800 156 P CB -0.182 31.514 31.700 -0.008 0.000 0.787 157 N N -0.096 118.597 118.700 -0.011 0.000 2.327 157 N HA 0.191 4.931 4.740 0.000 0.000 0.231 157 N C 0.203 175.709 175.510 -0.006 0.000 1.130 157 N CA -0.445 52.602 53.050 -0.005 0.000 0.845 157 N CB -0.483 37.999 38.487 -0.008 0.000 1.073 157 N HN -0.024 nan 8.380 nan 0.000 0.496 158 A N 0.661 123.479 122.820 -0.003 0.000 2.332 158 A HA 0.387 4.707 4.320 0.000 0.000 0.258 158 A C 0.309 177.895 177.584 0.004 0.000 1.087 158 A CA -0.430 51.605 52.037 -0.003 0.000 0.802 158 A CB 0.430 19.431 19.000 0.001 0.000 1.042 158 A HN 0.584 nan 8.150 nan 0.000 0.489 159 D N -0.451 119.946 120.400 -0.005 0.000 2.553 159 D HA 0.185 4.825 4.640 0.000 0.000 0.249 159 D C 0.191 176.487 176.300 -0.007 0.000 1.062 159 D CA -0.269 53.730 54.000 -0.002 0.000 1.085 159 D CB 0.811 41.603 40.800 -0.013 0.000 1.350 159 D HN 0.371 nan 8.370 nan 0.000 0.575 160 D N -0.441 119.957 120.400 -0.004 0.000 2.104 160 D HA -0.188 4.452 4.640 0.000 0.000 0.194 160 D C 1.303 177.538 176.300 -0.108 0.000 0.994 160 D CA 1.448 55.436 54.000 -0.019 0.000 0.830 160 D CB 0.077 40.873 40.800 -0.006 0.000 0.959 160 D HN 0.297 nan 8.370 nan 0.000 0.452 161 D N -0.256 120.083 120.400 -0.102 0.000 2.116 161 D HA -0.173 4.467 4.640 0.000 0.000 0.193 161 D C 2.140 178.343 176.300 -0.160 0.000 0.998 161 D CA 0.724 54.642 54.000 -0.137 0.000 0.836 161 D CB -0.277 40.466 40.800 -0.095 0.000 0.951 161 D HN 0.240 nan 8.370 nan 0.000 0.449 162 L N 0.940 122.095 121.223 -0.114 0.000 2.046 162 L HA -0.152 4.188 4.340 0.000 0.000 0.208 162 L C 2.133 178.925 176.870 -0.131 0.000 1.077 162 L CA 1.154 55.926 54.840 -0.113 0.000 0.747 162 L CB -0.512 41.508 42.059 -0.065 0.000 0.896 162 L HN -0.049 nan 8.230 nan 0.000 0.432 163 L N -0.226 120.940 121.223 -0.095 0.000 2.012 163 L HA -0.212 4.128 4.340 0.000 0.000 0.210 163 L C 2.761 179.529 176.870 -0.170 0.000 1.073 163 L CA 1.745 56.559 54.840 -0.044 0.000 0.748 163 L CB -1.386 40.736 42.059 0.106 0.000 0.891 163 L HN 0.343 nan 8.230 nan 0.000 0.431 164 R N -1.020 119.235 120.500 -0.408 0.000 2.092 164 R HA -0.150 4.190 4.340 0.000 0.000 0.231 164 R C 2.222 178.262 176.300 -0.433 0.000 1.119 164 R CA 1.059 56.823 56.100 -0.560 0.000 0.970 164 R CB -0.206 29.723 30.300 -0.619 0.000 0.864 164 R HN 0.541 nan 8.270 nan 0.000 0.440 165 Q N 0.028 119.564 119.800 -0.439 0.000 2.016 165 Q HA -0.100 4.241 4.340 0.000 0.000 0.200 165 Q C 2.268 177.900 176.000 -0.613 0.000 0.978 165 Q CA 1.422 56.812 55.803 -0.688 0.000 0.833 165 Q CB -0.026 28.404 28.738 -0.514 0.000 0.895 165 Q HN 0.143 nan 8.270 nan 0.000 0.427 166 V N 1.286 121.007 119.914 -0.322 0.000 2.332 166 V HA -0.318 3.802 4.120 0.000 0.000 0.248 166 V C 2.323 178.382 176.094 -0.059 0.000 1.055 166 V CA 1.906 64.109 62.300 -0.162 0.000 1.038 166 V CB -1.077 30.727 31.823 -0.031 0.000 0.651 166 V HN 0.412 nan 8.190 nan 0.000 0.450 167 A N 0.727 123.504 122.820 -0.072 0.000 1.908 167 A HA -0.232 4.088 4.320 0.000 0.000 0.218 167 A C 2.483 180.061 177.584 -0.009 0.000 1.181 167 A CA 2.619 54.658 52.037 0.005 0.000 0.627 167 A CB -0.695 18.342 19.000 0.061 0.000 0.818 167 A HN 0.705 nan 8.150 nan 0.000 0.445 168 S N -2.259 113.362 115.700 -0.131 0.000 2.458 168 S HA 0.016 4.486 4.470 0.000 0.000 0.223 168 S C 1.742 176.374 174.600 0.054 0.000 1.019 168 S CA 0.753 58.902 58.200 -0.086 0.000 0.937 168 S CB -0.494 62.588 63.200 -0.196 0.000 0.788 168 S HN 0.499 nan 8.310 nan 0.000 0.511 169 Y N 2.774 123.059 120.300 -0.025 0.000 2.347 169 Y HA 0.405 4.955 4.550 0.001 0.000 0.294 169 Y C 1.892 177.957 175.900 0.276 0.000 1.117 169 Y CA -0.735 57.384 58.100 0.032 0.000 1.184 169 Y CB -1.178 37.122 38.460 -0.266 0.000 1.047 169 Y HN 0.356 nan 8.280 nan 0.000 0.546 170 G N 0.365 109.443 108.800 0.465 0.000 2.572 170 G HA2 0.479 4.439 3.960 0.000 0.000 0.261 170 G HA3 0.479 4.439 3.960 0.000 0.000 0.261 170 G C -0.569 174.437 174.900 0.177 0.000 1.197 170 G CA -0.193 45.158 45.100 0.418 0.000 0.870 170 G HN 0.057 nan 8.290 nan 0.000 0.548 171 R N -1.625 118.911 120.500 0.060 0.000 2.817 171 R HA 0.671 5.011 4.340 0.000 0.000 0.268 171 R C 0.950 177.184 176.300 -0.110 0.000 1.027 171 R CA 0.566 56.677 56.100 0.018 0.000 0.928 171 R CB 1.355 31.683 30.300 0.047 0.000 1.228 171 R HN 1.305 nan 8.270 nan 0.000 0.469 172 G N 0.067 108.836 108.800 -0.052 0.000 5.431 172 G HA2 -0.340 3.620 3.960 0.000 0.000 0.322 172 G HA3 -0.340 3.620 3.960 0.000 0.000 0.322 172 G C -0.714 174.148 174.900 -0.065 0.000 1.370 172 G CA 1.223 46.194 45.100 -0.215 0.000 0.963 172 G HN 0.986 nan 8.290 nan 0.000 0.797 173 Y N -2.007 118.179 120.300 -0.191 0.000 2.713 173 Y HA 0.706 5.256 4.550 0.000 0.000 0.335 173 Y C -0.537 175.340 175.900 -0.038 0.000 1.222 173 Y CA -0.672 57.363 58.100 -0.108 0.000 1.061 173 Y CB 0.524 38.976 38.460 -0.013 0.000 1.314 173 Y HN 0.369 nan 8.280 nan 0.000 0.453 174 T N 2.387 117.113 114.554 0.287 0.000 2.758 174 T HA 0.241 4.591 4.350 0.000 0.000 0.285 174 T C -1.533 173.386 174.700 0.364 0.000 0.981 174 T CA -0.306 61.941 62.100 0.244 0.000 0.965 174 T CB 0.209 69.163 68.868 0.143 0.000 0.927 174 T HN 0.558 nan 8.240 nan 0.000 0.448 175 Y N 4.151 124.602 120.300 0.253 0.000 2.436 175 Y HA 0.470 5.020 4.550 0.000 0.000 0.343 175 Y C -0.501 175.455 175.900 0.094 0.000 1.008 175 Y CA -1.387 56.848 58.100 0.225 0.000 1.241 175 Y CB 0.249 38.830 38.460 0.201 0.000 1.153 175 Y HN 0.480 nan 8.280 nan 0.000 0.521 176 L N 7.030 128.400 121.223 0.245 0.000 2.295 176 L HA 0.488 4.828 4.340 0.000 0.000 0.285 176 L C -1.237 175.737 176.870 0.174 0.000 1.035 176 L CA -0.434 54.506 54.840 0.168 0.000 0.806 176 L CB 0.910 43.013 42.059 0.074 0.000 1.214 176 L HN 0.595 nan 8.230 nan 0.000 0.426 177 L N 3.534 124.781 121.223 0.041 0.000 2.375 177 L HA 0.358 4.699 4.340 0.000 0.000 0.271 177 L C 1.104 177.975 176.870 0.001 0.000 1.107 177 L CA -0.301 54.458 54.840 -0.136 0.000 0.806 177 L CB 1.513 43.362 42.059 -0.351 0.000 1.146 177 L HN 0.827 nan 8.230 nan 0.000 0.447 195 H N 1.271 120.367 119.070 0.044 0.000 2.497 195 H HA 0.164 4.720 4.556 -0.000 0.000 0.282 195 H C 1.978 177.293 175.328 -0.022 0.000 1.003 195 H CA 1.049 57.066 56.048 -0.052 0.000 1.307 195 H CB 0.275 30.001 29.762 -0.060 0.000 1.437 195 H HN 0.326 nan 8.280 nan 0.000 0.544 196 L N 0.132 121.390 121.223 0.059 0.000 2.549 196 L HA -0.014 4.326 4.340 0.000 0.000 0.229 196 L C 1.088 177.937 176.870 -0.036 0.000 1.158 196 L CA 0.683 55.528 54.840 0.009 0.000 0.842 196 L CB -0.031 42.061 42.059 0.056 0.000 0.952 196 L HN 0.398 nan 8.230 nan 0.000 0.452 197 I N -1.674 118.873 120.570 -0.038 0.000 3.708 197 I HA -0.106 4.065 4.170 0.000 0.000 0.302 197 I C 2.137 178.178 176.117 -0.126 0.000 1.255 197 I CA 0.180 61.451 61.300 -0.049 0.000 1.362 197 I CB 0.084 38.088 38.000 0.006 0.000 1.100 197 I HN 0.210 nan 8.210 nan 0.000 0.434 198 E N 1.645 121.728 120.200 -0.196 0.000 2.031 198 E HA -0.251 4.099 4.350 0.000 0.000 0.193 198 E C 1.977 178.328 176.600 -0.414 0.000 0.994 198 E CA 1.453 57.681 56.400 -0.286 0.000 0.800 198 E CB 0.265 29.737 29.700 -0.379 0.000 0.752 198 E HN 0.135 nan 8.360 nan 0.000 0.447 199 K N 0.618 120.712 120.400 -0.510 0.000 2.009 199 K HA -0.128 4.192 4.320 0.000 0.000 0.210 199 K C 2.105 178.195 176.600 -0.850 0.000 1.049 199 K CA 1.122 56.948 56.287 -0.768 0.000 0.929 199 K CB -0.586 31.694 32.500 -0.366 0.000 0.714 199 K HN 0.137 nan 8.250 nan 0.000 0.440 200 L N 0.790 121.825 121.223 -0.314 0.000 2.021 200 L HA -0.311 4.030 4.340 0.000 0.000 0.215 200 L C 2.221 178.986 176.870 -0.174 0.000 1.074 200 L CA 1.659 56.429 54.840 -0.116 0.000 0.760 200 L CB -0.459 41.577 42.059 -0.039 0.000 0.889 200 L HN 0.208 nan 8.230 nan 0.000 0.433 201 K N -0.404 119.871 120.400 -0.208 0.000 2.097 201 K HA -0.209 4.111 4.320 0.000 0.000 0.205 201 K C 2.069 178.523 176.600 -0.244 0.000 1.050 201 K CA 1.249 57.447 56.287 -0.147 0.000 0.938 201 K CB -0.139 32.293 32.500 -0.114 0.000 0.718 201 K HN 0.330 nan 8.250 nan 0.000 0.442 202 E N 0.230 120.159 120.200 -0.452 0.000 2.110 202 E HA -0.180 4.170 4.350 0.000 0.000 0.193 202 E C 1.067 177.272 176.600 -0.658 0.000 0.988 202 E CA 1.153 57.223 56.400 -0.550 0.000 0.804 202 E CB 0.101 29.393 29.700 -0.681 0.000 0.745 202 E HN 0.342 nan 8.360 nan 0.000 0.458 203 Y N -0.582 119.501 120.300 -0.362 0.000 2.490 203 Y HA 0.153 4.704 4.550 0.001 0.000 0.281 203 Y C -0.092 175.632 175.900 -0.294 0.000 1.174 203 Y CA 0.692 58.579 58.100 -0.355 0.000 1.295 203 Y CB -0.570 37.775 38.460 -0.192 0.000 1.062 203 Y HN 0.150 nan 8.280 nan 0.000 0.522 204 H N -1.749 117.343 119.070 0.036 0.000 2.882 204 H HA -0.019 4.537 4.556 -0.000 0.000 0.314 204 H C 0.433 175.775 175.328 0.024 0.000 1.270 204 H CA -0.212 55.845 56.048 0.014 0.000 1.165 204 H CB -1.272 28.503 29.762 0.022 0.000 1.436 204 H HN 0.396 nan 8.280 nan 0.000 0.431 205 A N 0.843 123.720 122.820 0.096 0.000 2.322 205 A HA 0.733 5.053 4.320 0.000 0.000 0.269 205 A C 0.968 178.573 177.584 0.034 0.000 1.094 205 A CA -0.032 52.047 52.037 0.071 0.000 0.807 205 A CB 0.460 19.497 19.000 0.061 0.000 1.047 205 A HN 0.827 nan 8.150 nan 0.000 0.487 206 A N 2.760 125.601 122.820 0.035 0.000 2.587 206 A HA 0.423 4.743 4.320 0.000 0.000 0.233 206 A C -2.146 175.388 177.584 -0.082 0.000 1.049 206 A CA -0.618 51.413 52.037 -0.010 0.000 0.754 206 A CB -0.946 18.059 19.000 0.010 0.000 0.977 206 A HN 0.631 nan 8.150 nan 0.000 0.509 207 P HA 0.042 nan 4.420 nan 0.000 0.255 207 P C -0.172 176.984 177.300 -0.239 0.000 1.151 207 P CA 1.310 64.147 63.100 -0.439 0.000 0.767 207 P CB 0.136 31.079 31.700 -1.261 0.000 0.736 208 A N 4.423 127.167 122.820 -0.127 0.000 2.401 208 A HA 0.409 4.729 4.320 0.000 0.000 0.259 208 A C -0.442 177.120 177.584 -0.037 0.000 1.103 208 A CA 0.119 52.138 52.037 -0.030 0.000 0.789 208 A CB -0.254 18.738 19.000 -0.013 0.000 1.035 208 A HN 0.434 nan 8.150 nan 0.000 0.491 209 L N 1.678 122.891 121.223 -0.017 0.000 2.362 209 L HA 0.397 4.737 4.340 0.000 0.000 0.275 209 L C 0.225 177.037 176.870 -0.097 0.000 0.998 209 L CA 0.010 54.794 54.840 -0.092 0.000 0.820 209 L CB 1.933 43.828 42.059 -0.273 0.000 1.270 209 L HN 0.869 nan 8.230 nan 0.000 0.415 210 Q N 1.311 121.071 119.800 -0.067 0.000 2.261 210 Q HA 0.666 5.006 4.340 0.000 0.000 0.252 210 Q C -0.307 175.655 176.000 -0.064 0.000 0.915 210 Q CA -0.198 55.586 55.803 -0.031 0.000 0.915 210 Q CB 1.368 30.113 28.738 0.013 0.000 1.204 210 Q HN 0.837 nan 8.270 nan 0.000 0.421 211 G N 1.658 110.450 108.800 -0.013 0.000 3.176 211 G HA2 0.600 4.560 3.960 0.000 0.000 0.272 211 G HA3 0.600 4.560 3.960 0.000 0.000 0.272 211 G C -1.342 173.784 174.900 0.376 0.000 1.349 211 G CA -0.796 44.349 45.100 0.075 0.000 0.953 211 G HN 0.676 nan 8.290 nan 0.000 0.559 212 F N -0.488 119.530 119.950 0.115 0.000 2.038 212 F HA -0.003 4.525 4.527 0.000 0.000 0.355 212 F C 1.528 177.374 175.800 0.077 0.000 1.120 212 F CA 1.692 59.757 58.000 0.109 0.000 1.182 212 F CB -0.900 38.177 39.000 0.128 0.000 1.830 212 F HN 1.967 nan 8.300 nan 0.000 0.738 213 G N 2.290 111.167 108.800 0.128 0.000 2.179 213 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 213 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 213 G C 0.077 175.041 174.900 0.106 0.000 0.977 213 G CA -0.092 45.071 45.100 0.105 0.000 0.641 213 G HN 0.791 nan 8.290 nan 0.000 0.533 214 I N 2.371 123.016 120.570 0.126 0.000 2.278 214 I HA 0.364 4.534 4.170 0.000 0.000 0.300 214 I C 0.799 177.034 176.117 0.197 0.000 1.174 214 I CA 0.394 61.778 61.300 0.141 0.000 1.347 214 I CB 0.102 38.187 38.000 0.141 0.000 1.473 214 I HN 0.046 nan 8.210 nan 0.000 0.595 215 S N 2.691 118.503 115.700 0.186 0.000 2.846 215 S HA 0.151 4.621 4.470 0.000 0.000 0.249 215 S C 0.456 175.241 174.600 0.308 0.000 1.028 215 S CA -0.431 57.932 58.200 0.272 0.000 1.043 215 S CB 0.453 63.717 63.200 0.106 0.000 0.990 215 S HN 0.716 nan 8.310 nan 0.000 0.564 216 S N 0.346 116.164 115.700 0.195 0.000 2.546 216 S HA 0.579 5.049 4.470 0.000 0.000 0.274 216 S C -2.933 171.680 174.600 0.021 0.000 1.121 216 S CA -1.284 56.992 58.200 0.127 0.000 0.887 216 S CB 1.969 65.217 63.200 0.080 0.000 1.094 216 S HN -0.205 nan 8.310 nan 0.000 0.474 217 P HA -0.165 nan 4.420 nan 0.000 0.216 217 P C 1.481 178.746 177.300 -0.057 0.000 1.150 217 P CA 1.640 64.677 63.100 -0.105 0.000 0.837 217 P CB 0.011 31.644 31.700 -0.112 0.000 0.786 218 E N 0.258 120.443 120.200 -0.025 0.000 2.106 218 E HA -0.241 4.109 4.350 0.000 0.000 0.192 218 E C 1.825 178.420 176.600 -0.008 0.000 0.984 218 E CA 1.051 57.442 56.400 -0.016 0.000 0.806 218 E CB -0.954 28.742 29.700 -0.005 0.000 0.750 218 E HN 0.310 nan 8.360 nan 0.000 0.458 219 Q N 0.781 120.585 119.800 0.007 0.000 2.124 219 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 219 Q C 2.441 178.449 176.000 0.014 0.000 0.977 219 Q CA 1.773 57.588 55.803 0.020 0.000 0.850 219 Q CB 0.002 28.769 28.738 0.047 0.000 0.901 219 Q HN 0.217 nan 8.270 nan 0.000 0.429 220 V N 0.178 120.092 119.914 -0.000 0.000 2.358 220 V HA -0.222 3.898 4.120 0.000 0.000 0.246 220 V C 2.138 178.225 176.094 -0.012 0.000 1.047 220 V CA 1.807 64.105 62.300 -0.003 0.000 1.035 220 V CB -0.487 31.312 31.823 -0.041 0.000 0.658 220 V HN 0.270 nan 8.190 nan 0.000 0.452 221 S N 0.773 116.459 115.700 -0.025 0.000 2.348 221 S HA -0.177 4.294 4.470 0.000 0.000 0.221 221 S C 2.236 176.822 174.600 -0.024 0.000 1.033 221 S CA 1.518 59.703 58.200 -0.025 0.000 1.010 221 S CB -0.596 62.587 63.200 -0.029 0.000 0.891 221 S HN 0.642 nan 8.310 nan 0.000 0.442 222 A N 1.297 124.102 122.820 -0.024 0.000 2.019 222 A HA 0.138 4.459 4.320 0.000 0.000 0.219 222 A C 2.255 179.816 177.584 -0.039 0.000 1.164 222 A CA 1.595 53.611 52.037 -0.035 0.000 0.644 222 A CB -0.839 18.145 19.000 -0.028 0.000 0.805 222 A HN 0.509 nan 8.150 nan 0.000 0.449 223 A N -0.595 122.214 122.820 -0.018 0.000 1.897 223 A HA 0.072 4.392 4.320 0.000 0.000 0.215 223 A C 2.171 179.746 177.584 -0.014 0.000 1.181 223 A CA 1.592 53.623 52.037 -0.011 0.000 0.620 223 A CB -0.717 18.288 19.000 0.007 0.000 0.821 223 A HN 0.363 nan 8.150 nan 0.000 0.443 224 V N 0.159 120.067 119.914 -0.010 0.000 2.358 224 V HA -0.218 3.902 4.120 0.000 0.000 0.246 224 V C 2.541 178.625 176.094 -0.018 0.000 1.047 224 V CA 1.993 64.290 62.300 -0.004 0.000 1.035 224 V CB -0.839 30.986 31.823 0.003 0.000 0.658 224 V HN 0.496 nan 8.190 nan 0.000 0.452 225 R N 0.363 120.842 120.500 -0.035 0.000 2.148 225 R HA -0.048 4.292 4.340 0.000 0.000 0.227 225 R C 2.312 178.555 176.300 -0.094 0.000 1.103 225 R CA 1.285 57.353 56.100 -0.054 0.000 0.983 225 R CB -0.475 29.786 30.300 -0.065 0.000 0.874 225 R HN 0.532 nan 8.270 nan 0.000 0.451 226 A N -0.013 122.742 122.820 -0.109 0.000 2.066 226 A HA 0.087 4.407 4.320 0.000 0.000 0.218 226 A C 1.558 179.131 177.584 -0.018 0.000 1.157 226 A CA 1.389 53.336 52.037 -0.150 0.000 0.670 226 A CB -0.013 18.927 19.000 -0.101 0.000 0.804 226 A HN 0.475 nan 8.150 nan 0.000 0.453 227 G N -2.944 105.852 108.800 -0.008 0.000 2.227 227 G HA2 0.245 4.206 3.960 0.000 0.000 0.168 227 G HA3 0.245 4.206 3.960 0.000 0.000 0.168 227 G C 0.313 175.211 174.900 -0.003 0.000 1.006 227 G CA 0.090 45.196 45.100 0.011 0.000 0.684 227 G HN 1.371 nan 8.290 nan 0.000 0.489 228 A N 0.319 123.136 122.820 -0.005 0.000 2.351 228 A HA 0.831 5.151 4.320 0.000 0.000 0.257 228 A C 1.578 179.161 177.584 -0.000 0.000 1.087 228 A CA 0.979 53.010 52.037 -0.009 0.000 0.798 228 A CB 0.851 19.849 19.000 -0.003 0.000 1.033 228 A HN 1.629 nan 8.150 nan 0.000 0.488 229 A N 0.767 123.579 122.820 -0.013 0.000 2.169 229 A HA 0.501 4.821 4.320 0.000 0.000 0.212 229 A C 1.141 178.816 177.584 0.151 0.000 1.153 229 A CA 1.480 53.542 52.037 0.042 0.000 0.756 229 A CB -0.575 18.344 19.000 -0.134 0.000 0.813 229 A HN 2.293 nan 8.150 nan 0.000 0.471 230 G N -2.659 106.194 108.800 0.089 0.000 2.336 230 G HA2 0.608 4.568 3.960 0.000 0.000 0.286 230 G HA3 0.608 4.568 3.960 0.000 0.000 0.286 230 G C -1.362 173.556 174.900 0.030 0.000 1.269 230 G CA 0.075 45.226 45.100 0.084 0.000 0.873 230 G HN 1.332 nan 8.290 nan 0.000 0.494 231 A N -0.695 122.142 122.820 0.028 0.000 2.517 231 A HA 0.767 5.087 4.320 0.000 0.000 0.297 231 A C -1.028 176.544 177.584 -0.020 0.000 1.050 231 A CA -0.496 51.544 52.037 0.005 0.000 0.694 231 A CB 1.122 20.156 19.000 0.057 0.000 1.277 231 A HN 0.919 nan 8.150 nan 0.000 0.400 232 I N 2.178 122.677 120.570 -0.118 0.000 2.359 232 I HA 0.371 4.541 4.170 0.000 0.000 0.294 232 I C 0.510 176.616 176.117 -0.018 0.000 0.987 232 I CA -0.414 60.788 61.300 -0.163 0.000 1.225 232 I CB 2.109 39.896 38.000 -0.354 0.000 1.366 232 I HN 0.692 nan 8.210 nan 0.000 0.466 233 S N 4.179 119.900 115.700 0.036 0.000 2.461 233 S HA 0.483 4.953 4.470 0.000 0.000 0.322 233 S C 0.514 175.183 174.600 0.116 0.000 1.063 233 S CA -0.639 57.662 58.200 0.167 0.000 1.120 233 S CB 1.337 64.790 63.200 0.422 0.000 0.968 233 S HN 0.820 nan 8.310 nan 0.000 0.467 234 G N 2.821 111.648 108.800 0.046 0.000 2.622 234 G HA2 -0.057 3.903 3.960 0.000 0.000 0.156 234 G HA3 -0.057 3.903 3.960 0.000 0.000 0.156 234 G C 1.431 176.338 174.900 0.011 0.000 1.775 234 G CA 0.439 45.504 45.100 -0.058 0.000 0.928 234 G HN 1.179 nan 8.290 nan 0.000 0.384 235 S N 0.472 116.125 115.700 -0.080 0.000 2.537 235 S HA 0.133 4.603 4.470 0.000 0.000 0.240 235 S C 2.371 176.981 174.600 0.018 0.000 0.981 235 S CA 1.310 59.506 58.200 -0.007 0.000 0.948 235 S CB -0.394 62.766 63.200 -0.067 0.000 0.759 235 S HN 0.892 nan 8.310 nan 0.000 0.531 236 A N 2.457 125.298 122.820 0.035 0.000 1.958 236 A HA -0.091 4.229 4.320 0.000 0.000 0.221 236 A C 2.132 179.694 177.584 -0.036 0.000 1.178 236 A CA 1.828 53.870 52.037 0.009 0.000 0.642 236 A CB -0.631 18.476 19.000 0.178 0.000 0.816 236 A HN 0.589 nan 8.150 nan 0.000 0.453 237 I N -0.483 120.157 120.570 0.116 0.000 2.400 237 I HA -0.094 4.076 4.170 0.000 0.000 0.248 237 I C 2.426 178.578 176.117 0.059 0.000 1.109 237 I CA 0.939 62.315 61.300 0.126 0.000 1.425 237 I CB -1.387 36.729 38.000 0.193 0.000 1.094 237 I HN 0.158 nan 8.210 nan 0.000 0.425 238 V N 1.074 121.038 119.914 0.083 0.000 2.490 238 V HA -0.223 3.897 4.120 0.000 0.000 0.250 238 V C 2.500 178.605 176.094 0.018 0.000 1.061 238 V CA 1.482 63.822 62.300 0.068 0.000 1.064 238 V CB -0.864 31.033 31.823 0.123 0.000 0.670 238 V HN 0.245 nan 8.190 nan 0.000 0.461 239 K N 0.263 120.656 120.400 -0.012 0.000 2.147 239 K HA -0.009 4.311 4.320 0.000 0.000 0.205 239 K C 1.846 178.414 176.600 -0.054 0.000 1.049 239 K CA 1.339 57.602 56.287 -0.040 0.000 0.936 239 K CB -0.375 32.083 32.500 -0.071 0.000 0.722 239 K HN 0.458 nan 8.250 nan 0.000 0.446 240 I N -0.124 120.403 120.570 -0.071 0.000 2.353 240 I HA -0.221 3.950 4.170 0.000 0.000 0.248 240 I C 1.887 177.988 176.117 -0.026 0.000 1.119 240 I CA 0.798 62.057 61.300 -0.068 0.000 1.417 240 I CB -0.181 37.768 38.000 -0.085 0.000 1.078 240 I HN 0.097 nan 8.210 nan 0.000 0.421 241 I N 1.356 121.921 120.570 -0.009 0.000 2.076 241 I HA -0.351 3.820 4.170 0.000 0.000 0.237 241 I C 2.729 178.844 176.117 -0.004 0.000 1.059 241 I CA 2.169 63.469 61.300 -0.001 0.000 1.317 241 I CB -0.608 37.394 38.000 0.004 0.000 1.037 241 I HN 0.354 nan 8.210 nan 0.000 0.398 242 E N 2.520 122.718 120.200 -0.003 0.000 2.118 242 E HA -0.303 4.048 4.350 0.000 0.000 0.195 242 E C 1.931 178.527 176.600 -0.006 0.000 0.992 242 E CA 1.697 58.096 56.400 -0.002 0.000 0.804 242 E CB -0.534 29.167 29.700 0.002 0.000 0.741 242 E HN 0.634 nan 8.360 nan 0.000 0.458 243 K N 0.752 121.144 120.400 -0.013 0.000 2.442 243 K HA -0.062 4.258 4.320 0.000 0.000 0.198 243 K C 0.316 176.910 176.600 -0.011 0.000 1.042 243 K CA 1.485 57.763 56.287 -0.015 0.000 0.958 243 K CB -0.122 32.363 32.500 -0.026 0.000 0.766 243 K HN 0.119 nan 8.250 nan 0.000 0.474 244 N N 0.130 118.825 118.700 -0.008 0.000 2.365 244 N HA 0.113 4.853 4.740 0.000 0.000 0.257 244 N C 0.116 175.625 175.510 -0.002 0.000 1.287 244 N CA -0.301 52.747 53.050 -0.004 0.000 0.882 244 N CB 0.720 39.206 38.487 -0.003 0.000 1.250 244 N HN -0.081 nan 8.380 nan 0.000 0.507 245 L N 1.356 122.578 121.223 -0.002 0.000 1.956 245 L HA -0.136 4.204 4.340 0.000 0.000 0.216 245 L C 2.230 179.101 176.870 0.001 0.000 1.073 245 L CA 1.844 56.684 54.840 -0.000 0.000 0.762 245 L CB -0.726 41.333 42.059 0.001 0.000 0.889 245 L HN 0.330 nan 8.230 nan 0.000 0.433 246 A N -1.742 121.078 122.820 0.001 0.000 2.225 246 A HA -0.016 4.304 4.320 0.000 0.000 0.215 246 A C 1.053 178.638 177.584 0.001 0.000 1.164 246 A CA 1.059 53.097 52.037 0.001 0.000 0.710 246 A CB -0.777 18.224 19.000 0.001 0.000 0.780 246 A HN 0.496 nan 8.150 nan 0.000 0.473 247 S N -1.510 114.191 115.700 0.001 0.000 2.252 247 S HA 0.491 4.961 4.470 0.000 0.000 0.187 247 S C -2.254 172.347 174.600 0.002 0.000 1.587 247 S CA -1.203 56.998 58.200 0.002 0.000 1.215 247 S CB 1.456 64.657 63.200 0.002 0.000 1.085 247 S HN 0.028 nan 8.310 nan 0.000 0.466 248 P HA -0.159 nan 4.420 nan 0.000 0.214 248 P C 1.432 178.735 177.300 0.004 0.000 1.163 248 P CA 1.127 64.228 63.100 0.002 0.000 0.889 248 P CB 0.159 31.860 31.700 0.002 0.000 0.790 249 K N -0.281 120.122 120.400 0.005 0.000 2.360 249 K HA -0.187 4.133 4.320 0.000 0.000 0.201 249 K C 1.893 178.497 176.600 0.008 0.000 1.046 249 K CA 1.259 57.550 56.287 0.006 0.000 0.945 249 K CB -0.093 32.410 32.500 0.005 0.000 0.750 249 K HN 0.214 nan 8.250 nan 0.000 0.464 250 Q N -0.202 119.602 119.800 0.007 0.000 2.165 250 Q HA -0.027 4.313 4.340 0.000 0.000 0.197 250 Q C 2.092 178.098 176.000 0.010 0.000 0.952 250 Q CA 0.815 56.623 55.803 0.008 0.000 0.848 250 Q CB -0.039 28.702 28.738 0.005 0.000 0.931 250 Q HN 0.343 nan 8.270 nan 0.000 0.470 251 M N 1.034 120.640 119.600 0.009 0.000 2.082 251 M HA -0.224 4.256 4.480 0.000 0.000 0.258 251 M C 1.912 178.224 176.300 0.019 0.000 1.069 251 M CA 1.580 56.887 55.300 0.011 0.000 1.102 251 M CB -0.084 32.520 32.600 0.006 0.000 1.336 251 M HN 0.214 nan 8.290 nan 0.000 0.404 252 L N 0.040 121.273 121.223 0.017 0.000 1.989 252 L HA -0.210 4.131 4.340 0.000 0.000 0.211 252 L C 2.767 179.655 176.870 0.030 0.000 1.071 252 L CA 1.572 56.426 54.840 0.022 0.000 0.749 252 L CB -1.241 40.827 42.059 0.016 0.000 0.890 252 L HN 0.410 nan 8.230 nan 0.000 0.431 253 A N -0.727 122.109 122.820 0.025 0.000 1.930 253 A HA -0.167 4.154 4.320 0.000 0.000 0.217 253 A C 2.232 179.839 177.584 0.039 0.000 1.175 253 A CA 1.277 53.331 52.037 0.028 0.000 0.627 253 A CB -0.343 18.669 19.000 0.020 0.000 0.815 253 A HN 0.366 nan 8.150 nan 0.000 0.443 254 E N 0.038 120.259 120.200 0.036 0.000 2.077 254 E HA -0.153 4.197 4.350 0.000 0.000 0.193 254 E C 2.021 178.668 176.600 0.079 0.000 0.989 254 E CA 1.052 57.477 56.400 0.043 0.000 0.800 254 E CB -0.334 29.380 29.700 0.022 0.000 0.746 254 E HN 0.691 nan 8.360 nan 0.000 0.452 255 L N 0.248 121.520 121.223 0.082 0.000 2.072 255 L HA -0.103 4.237 4.340 0.000 0.000 0.205 255 L C 2.657 179.611 176.870 0.140 0.000 1.079 255 L CA 0.825 55.743 54.840 0.131 0.000 0.752 255 L CB -0.293 41.824 42.059 0.097 0.000 0.906 255 L HN 0.016 nan 8.230 nan 0.000 0.436 256 R N -0.282 120.270 120.500 0.086 0.000 2.096 256 R HA -0.160 4.181 4.340 0.000 0.000 0.240 256 R C 2.466 178.804 176.300 0.062 0.000 1.139 256 R CA 1.770 57.908 56.100 0.063 0.000 0.952 256 R CB -0.661 29.662 30.300 0.039 0.000 0.854 256 R HN 0.300 nan 8.270 nan 0.000 0.436 257 S N 1.008 116.751 115.700 0.073 0.000 2.359 257 S HA -0.205 4.266 4.470 0.000 0.000 0.222 257 S C 1.612 176.265 174.600 0.088 0.000 1.038 257 S CA 1.569 59.810 58.200 0.068 0.000 1.051 257 S CB -0.516 62.730 63.200 0.075 0.000 0.944 257 S HN 0.269 nan 8.310 nan 0.000 0.433 258 F N 2.772 122.713 119.950 -0.015 0.000 2.046 258 F HA -0.179 4.348 4.527 0.000 0.000 0.297 258 F C 2.264 178.012 175.800 -0.085 0.000 1.123 258 F CA 1.156 59.135 58.000 -0.035 0.000 1.199 258 F CB -0.970 38.036 39.000 0.010 0.000 0.972 258 F HN -0.026 nan 8.300 nan 0.000 0.474 259 V N 0.651 120.514 119.914 -0.084 0.000 2.231 259 V HA -0.393 3.727 4.120 0.000 0.000 0.248 259 V C 2.675 178.588 176.094 -0.302 0.000 1.054 259 V CA 2.532 64.749 62.300 -0.138 0.000 1.015 259 V CB -1.619 30.310 31.823 0.178 0.000 0.638 259 V HN 0.581 nan 8.190 nan 0.000 0.444 260 S N 1.466 117.079 115.700 -0.145 0.000 2.383 260 S HA -0.109 4.361 4.470 0.000 0.000 0.229 260 S C 1.798 176.268 174.600 -0.217 0.000 1.030 260 S CA 1.197 59.315 58.200 -0.138 0.000 1.002 260 S CB -0.671 62.490 63.200 -0.065 0.000 0.829 260 S HN 0.689 nan 8.310 nan 0.000 0.467 261 A N 0.134 122.808 122.820 -0.244 0.000 2.268 261 A HA 0.466 4.786 4.320 0.000 0.000 0.221 261 A C 1.557 178.876 177.584 -0.443 0.000 1.287 261 A CA 0.286 52.175 52.037 -0.247 0.000 0.902 261 A CB -0.478 18.449 19.000 -0.122 0.000 0.877 261 A HN 0.509 nan 8.150 nan 0.000 0.487 262 M N -2.241 116.976 119.600 -0.638 0.000 2.049 262 M HA 0.156 4.636 4.480 0.000 0.000 0.223 262 M C 1.613 177.509 176.300 -0.673 0.000 1.356 262 M CA 0.488 55.258 55.300 -0.883 0.000 1.017 262 M CB -0.375 31.153 32.600 -1.787 0.000 1.639 262 M HN 0.315 nan 8.290 nan 0.000 0.583 263 K N 1.425 121.494 120.400 -0.552 0.000 2.211 263 K HA 0.086 4.406 4.320 0.000 0.000 0.203 263 K C 1.575 178.083 176.600 -0.154 0.000 1.050 263 K CA 1.394 57.544 56.287 -0.228 0.000 0.945 263 K CB 0.012 32.466 32.500 -0.076 0.000 0.732 263 K HN 0.275 nan 8.250 nan 0.000 0.451 264 A N 0.824 123.540 122.820 -0.174 0.000 1.972 264 A HA -0.043 4.277 4.320 0.000 0.000 0.219 264 A C 2.125 179.646 177.584 -0.105 0.000 1.169 264 A CA 1.673 53.641 52.037 -0.115 0.000 0.635 264 A CB -0.459 18.475 19.000 -0.110 0.000 0.810 264 A HN 0.333 nan 8.150 nan 0.000 0.446 265 A N 0.034 122.768 122.820 -0.144 0.000 2.239 265 A HA 0.176 4.497 4.320 0.000 0.000 0.209 265 A C 1.983 179.520 177.584 -0.077 0.000 1.171 265 A CA 1.468 53.438 52.037 -0.112 0.000 0.768 265 A CB -0.587 18.328 19.000 -0.142 0.000 0.790 265 A HN 0.928 nan 8.150 nan 0.000 0.478 266 S N -1.686 113.974 115.700 -0.066 0.000 2.540 266 S HA 0.164 4.634 4.470 0.000 0.000 0.222 266 S C 1.616 176.208 174.600 -0.013 0.000 1.008 266 S CA -0.136 58.048 58.200 -0.025 0.000 0.939 266 S CB -0.008 63.191 63.200 -0.001 0.000 0.865 266 S HN 0.582 nan 8.310 nan 0.000 0.499 267 R N 1.426 121.911 120.500 -0.025 0.000 2.055 267 R HA 0.627 4.968 4.340 0.000 0.000 0.221 267 R C 0.846 177.138 176.300 -0.013 0.000 1.154 267 R CA 1.040 57.130 56.100 -0.015 0.000 0.975 267 R CB -0.073 30.214 30.300 -0.021 0.000 0.869 267 R HN 0.478 nan 8.270 nan 0.000 0.437 268 A N 0.000 122.808 122.820 -0.020 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 19.000 19.000 0.000 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486