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 2eb6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIDP DATA SEQUENCE XTQRPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 F N 1.543 121.507 119.950 0.023 0.000 2.485 2 F HA 0.346 4.873 4.527 0.000 0.000 0.327 2 F C 0.877 176.513 175.800 -0.274 0.000 1.203 2 F CA -0.153 57.757 58.000 -0.151 0.000 1.295 2 F CB 0.135 38.971 39.000 -0.274 0.000 1.191 2 F HN 0.702 nan 8.300 nan 0.000 0.588 3 D N -0.357 120.043 120.400 0.000 0.000 2.357 3 D HA 0.119 4.759 4.640 0.000 0.000 0.242 3 D C 0.884 177.091 176.300 -0.155 0.000 1.153 3 D CA -0.563 53.415 54.000 -0.036 0.000 0.918 3 D CB 0.712 41.531 40.800 0.031 0.000 1.181 3 D HN 0.560 nan 8.370 nan 0.000 0.435 4 K N -0.125 120.278 120.400 0.004 0.000 2.113 4 K HA -0.334 3.986 4.320 0.000 0.000 0.208 4 K C 1.789 178.433 176.600 0.072 0.000 1.047 4 K CA 1.539 57.879 56.287 0.088 0.000 0.928 4 K CB -0.232 32.341 32.500 0.123 0.000 0.716 4 K HN 0.658 nan 8.250 nan 0.000 0.446 5 H N -0.447 118.608 119.070 -0.025 0.000 2.389 5 H HA -0.027 4.529 4.556 0.000 0.000 0.299 5 H C 1.589 176.887 175.328 -0.051 0.000 1.081 5 H CA 2.185 58.221 56.048 -0.019 0.000 1.345 5 H CB -0.126 29.626 29.762 -0.017 0.000 1.393 5 H HN 0.107 nan 8.280 nan 0.000 0.520 6 T N -0.438 114.005 114.554 -0.185 0.000 2.746 6 T HA -0.154 4.196 4.350 0.000 0.000 0.267 6 T C 1.513 176.057 174.700 -0.260 0.000 1.039 6 T CA 1.764 63.692 62.100 -0.288 0.000 1.142 6 T CB -0.394 68.293 68.868 -0.302 0.000 0.866 6 T HN 0.638 nan 8.240 nan 0.000 0.444 7 H N 0.516 119.537 119.070 -0.082 0.000 2.353 7 H HA -0.044 4.512 4.556 0.001 0.000 0.300 7 H C 2.589 177.862 175.328 -0.092 0.000 1.090 7 H CA 1.377 57.388 56.048 -0.061 0.000 1.327 7 H CB -0.130 29.643 29.762 0.018 0.000 1.383 7 H HN 0.237 nan 8.280 nan 0.000 0.508 8 T N 1.003 115.564 114.554 0.012 0.000 2.777 8 T HA -0.130 4.220 4.350 0.000 0.000 0.266 8 T C 1.991 176.619 174.700 -0.120 0.000 1.040 8 T CA 0.882 62.961 62.100 -0.035 0.000 1.141 8 T CB -0.275 68.578 68.868 -0.026 0.000 0.868 8 T HN 0.082 nan 8.240 nan 0.000 0.444 9 L N 0.851 121.931 121.223 -0.238 0.000 2.046 9 L HA 0.058 4.398 4.340 0.000 0.000 0.208 9 L C 2.144 178.918 176.870 -0.159 0.000 1.077 9 L CA 1.484 56.188 54.840 -0.227 0.000 0.747 9 L CB -0.505 41.371 42.059 -0.305 0.000 0.896 9 L HN 0.274 nan 8.230 nan 0.000 0.432 10 I N -0.989 119.477 120.570 -0.174 0.000 2.252 10 I HA -0.264 3.906 4.170 0.000 0.000 0.245 10 I C 2.563 178.559 176.117 -0.201 0.000 1.102 10 I CA 1.059 62.254 61.300 -0.175 0.000 1.385 10 I CB -0.661 37.204 38.000 -0.226 0.000 1.064 10 I HN 0.295 nan 8.210 nan 0.000 0.414 11 A N 0.294 123.016 122.820 -0.163 0.000 1.908 11 A HA -0.276 4.044 4.320 0.000 0.000 0.218 11 A C 2.261 179.641 177.584 -0.340 0.000 1.181 11 A CA 1.713 53.620 52.037 -0.217 0.000 0.627 11 A CB -0.644 18.353 19.000 -0.004 0.000 0.818 11 A HN 0.483 nan 8.150 nan 0.000 0.445 12 Q N -1.001 118.684 119.800 -0.191 0.000 2.167 12 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 12 Q C 2.333 178.216 176.000 -0.195 0.000 0.970 12 Q CA 1.255 56.968 55.803 -0.151 0.000 0.855 12 Q CB -0.103 28.587 28.738 -0.080 0.000 0.911 12 Q HN 0.628 nan 8.270 nan 0.000 0.438 13 R N 0.063 120.437 120.500 -0.210 0.000 2.090 13 R HA -0.044 4.296 4.340 0.000 0.000 0.228 13 R C 2.221 178.350 176.300 -0.285 0.000 1.110 13 R CA 0.814 56.802 56.100 -0.187 0.000 0.973 13 R CB -0.144 30.079 30.300 -0.127 0.000 0.869 13 R HN 0.223 nan 8.270 nan 0.000 0.440 14 L N 0.289 121.220 121.223 -0.486 0.000 2.093 14 L HA -0.187 4.153 4.340 0.000 0.000 0.208 14 L C 1.997 178.381 176.870 -0.809 0.000 1.085 14 L CA 1.389 55.773 54.840 -0.759 0.000 0.755 14 L CB -0.362 40.962 42.059 -1.224 0.000 0.904 14 L HN 0.165 nan 8.230 nan 0.000 0.435 15 D N -1.034 118.899 120.400 -0.779 0.000 2.144 15 D HA -0.201 4.439 4.640 0.000 0.000 0.199 15 D C 2.256 178.538 176.300 -0.030 0.000 0.984 15 D CA 0.934 54.820 54.000 -0.190 0.000 0.834 15 D CB 0.246 41.044 40.800 -0.003 0.000 0.955 15 D HN 0.146 nan 8.370 nan 0.000 0.465 16 Q N -0.155 119.586 119.800 -0.099 0.000 2.187 16 Q HA 0.064 4.404 4.340 0.000 0.000 0.199 16 Q C 2.185 178.161 176.000 -0.040 0.000 0.957 16 Q CA 1.073 56.850 55.803 -0.044 0.000 0.857 16 Q CB -0.510 28.198 28.738 -0.049 0.000 0.929 16 Q HN 0.372 nan 8.270 nan 0.000 0.453 17 A N 1.220 123.989 122.820 -0.085 0.000 1.908 17 A HA -0.244 4.077 4.320 0.000 0.000 0.218 17 A C 2.069 179.649 177.584 -0.007 0.000 1.181 17 A CA 1.807 53.804 52.037 -0.066 0.000 0.627 17 A CB -0.511 18.419 19.000 -0.116 0.000 0.818 17 A HN 0.458 nan 8.150 nan 0.000 0.445 18 E N -0.229 119.998 120.200 0.044 0.000 2.047 18 E HA -0.207 4.143 4.350 0.000 0.000 0.191 18 E C 1.993 178.645 176.600 0.086 0.000 0.987 18 E CA 1.430 57.911 56.400 0.136 0.000 0.799 18 E CB -0.104 29.791 29.700 0.326 0.000 0.752 18 E HN 0.607 nan 8.360 nan 0.000 0.449 19 K N -0.240 120.204 120.400 0.073 0.000 2.097 19 K HA -0.105 4.215 4.320 0.000 0.000 0.206 19 K C 2.146 178.757 176.600 0.019 0.000 1.049 19 K CA 1.139 57.453 56.287 0.045 0.000 0.933 19 K CB 0.123 32.651 32.500 0.046 0.000 0.717 19 K HN 0.093 nan 8.250 nan 0.000 0.442 20 Q N 0.284 120.092 119.800 0.013 0.000 2.425 20 Q HA 0.059 4.400 4.340 0.000 0.000 0.204 20 Q C -0.223 175.781 176.000 0.006 0.000 0.933 20 Q CA 0.289 56.095 55.803 0.006 0.000 0.939 20 Q CB 0.521 29.259 28.738 0.001 0.000 1.044 20 Q HN 0.121 nan 8.270 nan 0.000 0.513 21 R N 1.183 121.689 120.500 0.011 0.000 3.416 21 R HA -0.144 4.196 4.340 0.000 0.000 0.263 21 R C -0.749 175.555 176.300 0.008 0.000 1.053 21 R CA 0.642 56.751 56.100 0.016 0.000 0.705 21 R CB -1.631 28.676 30.300 0.013 0.000 1.124 21 R HN 0.095 nan 8.270 nan 0.000 0.444 22 E N 0.599 120.794 120.200 -0.009 0.000 2.246 22 E HA 0.190 4.540 4.350 0.000 0.000 0.266 22 E C -0.299 176.253 176.600 -0.081 0.000 0.880 22 E CA -0.769 55.616 56.400 -0.026 0.000 0.762 22 E CB 1.478 31.175 29.700 -0.005 0.000 1.180 22 E HN 0.205 nan 8.360 nan 0.000 0.416 23 Q N 1.964 121.658 119.800 -0.176 0.000 2.352 23 Q HA 0.300 4.640 4.340 0.000 0.000 0.260 23 Q C 0.627 176.423 176.000 -0.341 0.000 0.976 23 Q CA 0.038 55.619 55.803 -0.370 0.000 0.881 23 Q CB 0.853 29.148 28.738 -0.738 0.000 1.235 23 Q HN 0.510 nan 8.270 nan 0.000 0.419 24 I N -1.983 118.458 120.570 -0.216 0.000 3.062 24 I HA 0.503 4.674 4.170 0.000 0.000 0.316 24 I C 0.128 176.287 176.117 0.070 0.000 1.041 24 I CA -1.240 60.034 61.300 -0.044 0.000 1.069 24 I CB 1.081 39.054 38.000 -0.045 0.000 1.300 24 I HN 0.416 nan 8.210 nan 0.000 0.518 25 R N 1.859 122.446 120.500 0.145 0.000 2.643 25 R HA 0.355 4.695 4.340 0.000 0.000 0.270 25 R C -0.145 176.215 176.300 0.101 0.000 1.061 25 R CA -0.068 56.129 56.100 0.160 0.000 1.107 25 R CB 0.760 31.113 30.300 0.087 0.000 0.999 25 R HN 0.900 nan 8.270 nan 0.000 0.460 26 A N 4.815 127.699 122.820 0.108 0.000 2.561 26 A HA -0.020 4.300 4.320 0.000 0.000 0.251 26 A C 1.471 179.117 177.584 0.103 0.000 1.062 26 A CA 0.080 52.173 52.037 0.092 0.000 0.761 26 A CB -0.145 18.913 19.000 0.096 0.000 0.986 26 A HN 0.897 nan 8.150 nan 0.000 0.510 27 I N 2.798 123.436 120.570 0.112 0.000 2.248 27 I HA -0.326 3.845 4.170 0.000 0.000 0.248 27 I C 2.623 178.876 176.117 0.226 0.000 1.107 27 I CA 2.072 63.478 61.300 0.176 0.000 1.373 27 I CB -0.261 37.806 38.000 0.112 0.000 1.055 27 I HN 0.828 nan 8.210 nan 0.000 0.418 28 S N 0.654 116.456 115.700 0.169 0.000 2.474 28 S HA -0.058 4.412 4.470 0.000 0.000 0.235 28 S C 1.823 176.485 174.600 0.104 0.000 0.997 28 S CA 0.795 59.080 58.200 0.142 0.000 0.949 28 S CB -0.596 62.706 63.200 0.170 0.000 0.766 28 S HN 0.456 nan 8.310 nan 0.000 0.517 29 L N 0.733 122.009 121.223 0.088 0.000 2.202 29 L HA 0.106 4.446 4.340 0.000 0.000 0.205 29 L C 2.053 178.915 176.870 -0.013 0.000 1.083 29 L CA 0.900 55.763 54.840 0.038 0.000 0.790 29 L CB -0.355 41.724 42.059 0.034 0.000 0.942 29 L HN 0.174 nan 8.230 nan 0.000 0.452 30 D N -0.730 119.655 120.400 -0.025 0.000 2.234 30 D HA -0.064 4.576 4.640 0.000 0.000 0.205 30 D C -0.017 176.015 176.300 -0.446 0.000 0.962 30 D CA 1.189 55.053 54.000 -0.228 0.000 0.855 30 D CB 0.224 40.879 40.800 -0.243 0.000 0.951 30 D HN 0.246 nan 8.370 nan 0.000 0.500 31 Y N 0.089 120.367 120.300 -0.037 0.000 2.748 31 Y HA 0.248 4.798 4.550 0.001 0.000 0.359 31 Y C -1.674 174.258 175.900 0.054 0.000 1.030 31 Y CA -1.783 56.302 58.100 -0.025 0.000 1.169 31 Y CB 1.674 40.099 38.460 -0.058 0.000 1.127 31 Y HN -0.097 nan 8.280 nan 0.000 0.644 32 P HA -0.108 nan 4.420 nan 0.000 0.230 32 P C 0.481 177.805 177.300 0.039 0.000 1.158 32 P CA 1.228 64.361 63.100 0.056 0.000 0.769 32 P CB 0.609 32.324 31.700 0.024 0.000 0.807 33 E N -0.376 119.911 120.200 0.145 0.000 2.444 33 E HA 0.139 4.489 4.350 0.000 0.000 0.191 33 E C 0.878 177.444 176.600 -0.057 0.000 1.041 33 E CA -0.784 55.664 56.400 0.079 0.000 0.883 33 E CB -0.324 29.472 29.700 0.161 0.000 1.024 33 E HN 0.375 nan 8.360 nan 0.000 0.470 34 I N 2.596 123.148 120.570 -0.030 0.000 2.775 34 I HA -0.090 4.080 4.170 0.000 0.000 0.290 34 I C 0.585 176.337 176.117 -0.607 0.000 1.203 34 I CA 0.533 61.670 61.300 -0.272 0.000 1.433 34 I CB 0.569 38.533 38.000 -0.061 0.000 1.354 34 I HN -0.001 nan 8.210 nan 0.000 0.579 35 T N 4.771 119.081 114.554 -0.406 0.000 2.938 35 T HA 0.373 4.724 4.350 0.000 0.000 0.285 35 T C 1.385 176.198 174.700 0.188 0.000 1.028 35 T CA -0.924 61.085 62.100 -0.151 0.000 1.005 35 T CB 1.446 70.261 68.868 -0.089 0.000 1.157 35 T HN 0.418 nan 8.240 nan 0.000 0.550 36 I N 0.567 121.380 120.570 0.404 0.000 2.226 36 I HA -0.110 4.061 4.170 0.000 0.000 0.245 36 I C 2.444 178.725 176.117 0.273 0.000 1.100 36 I CA 1.523 63.035 61.300 0.353 0.000 1.374 36 I CB -1.437 36.739 38.000 0.293 0.000 1.057 36 I HN 0.733 nan 8.210 nan 0.000 0.413 37 E N 1.092 121.415 120.200 0.204 0.000 2.070 37 E HA -0.215 4.136 4.350 0.000 0.000 0.197 37 E C 1.895 178.542 176.600 0.078 0.000 1.004 37 E CA 1.390 57.891 56.400 0.168 0.000 0.805 37 E CB -0.259 29.506 29.700 0.108 0.000 0.744 37 E HN 0.425 nan 8.360 nan 0.000 0.451 38 D N -0.126 120.277 120.400 0.004 0.000 2.117 38 D HA -0.157 4.484 4.640 0.000 0.000 0.197 38 D C 1.874 178.132 176.300 -0.070 0.000 0.987 38 D CA 1.485 55.459 54.000 -0.043 0.000 0.829 38 D CB -0.259 40.472 40.800 -0.115 0.000 0.961 38 D HN 0.213 nan 8.370 nan 0.000 0.460 39 A N 0.423 123.240 122.820 -0.004 0.000 1.883 39 A HA -0.221 4.099 4.320 0.000 0.000 0.217 39 A C 2.069 179.529 177.584 -0.206 0.000 1.186 39 A CA 1.264 53.254 52.037 -0.078 0.000 0.624 39 A CB -1.116 17.845 19.000 -0.065 0.000 0.822 39 A HN 0.234 nan 8.150 nan 0.000 0.444 40 Y N -0.184 120.061 120.300 -0.092 0.000 2.293 40 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 40 Y C 2.849 178.637 175.900 -0.186 0.000 1.137 40 Y CA 0.714 58.715 58.100 -0.165 0.000 1.202 40 Y CB -0.473 37.872 38.460 -0.190 0.000 0.990 40 Y HN 0.338 nan 8.280 nan 0.000 0.537 41 A N -0.657 122.093 122.820 -0.117 0.000 1.930 41 A HA -0.111 4.209 4.320 0.000 0.000 0.217 41 A C 2.381 179.809 177.584 -0.260 0.000 1.175 41 A CA 1.703 53.564 52.037 -0.294 0.000 0.627 41 A CB -1.082 17.490 19.000 -0.712 0.000 0.815 41 A HN 0.232 nan 8.150 nan 0.000 0.443 42 V N 0.092 119.877 119.914 -0.216 0.000 2.295 42 V HA -0.322 3.798 4.120 0.000 0.000 0.246 42 V C 2.735 178.862 176.094 0.055 0.000 1.049 42 V CA 2.307 64.580 62.300 -0.044 0.000 1.024 42 V CB -0.838 30.973 31.823 -0.020 0.000 0.648 42 V HN 0.790 nan 8.190 nan 0.000 0.447 43 Q N 0.034 119.857 119.800 0.038 0.000 2.077 43 Q HA -0.268 4.073 4.340 0.000 0.000 0.206 43 Q C 2.487 178.554 176.000 0.112 0.000 0.989 43 Q CA 2.002 57.871 55.803 0.110 0.000 0.853 43 Q CB -0.124 28.623 28.738 0.016 0.000 0.907 43 Q HN 0.538 nan 8.270 nan 0.000 0.418 44 R N -0.144 120.390 120.500 0.056 0.000 2.096 44 R HA -0.124 4.217 4.340 0.000 0.000 0.235 44 R C 2.287 178.631 176.300 0.074 0.000 1.127 44 R CA 1.261 57.389 56.100 0.047 0.000 0.968 44 R CB -0.091 30.208 30.300 -0.002 0.000 0.861 44 R HN 0.329 nan 8.270 nan 0.000 0.440 45 E N -0.200 120.054 120.200 0.090 0.000 2.047 45 E HA -0.209 4.141 4.350 0.000 0.000 0.191 45 E C 1.603 178.323 176.600 0.199 0.000 0.987 45 E CA 0.861 57.334 56.400 0.122 0.000 0.799 45 E CB -0.230 29.538 29.700 0.112 0.000 0.752 45 E HN 0.366 nan 8.360 nan 0.000 0.449 46 W N 1.615 122.913 121.300 -0.002 0.000 2.355 46 W HA -0.168 4.492 4.660 0.001 0.000 0.309 46 W C 2.079 178.602 176.519 0.007 0.000 1.206 46 W CA 1.092 58.437 57.345 -0.000 0.000 1.284 46 W CB -0.724 28.732 29.460 -0.007 0.000 1.145 46 W HN -0.172 nan 8.180 nan 0.000 0.502 47 V N 1.356 121.290 119.914 0.033 0.000 2.332 47 V HA -0.318 3.802 4.120 0.000 0.000 0.248 47 V C 2.656 178.738 176.094 -0.020 0.000 1.055 47 V CA 2.392 64.635 62.300 -0.095 0.000 1.038 47 V CB -1.102 30.685 31.823 -0.060 0.000 0.651 47 V HN 0.178 nan 8.190 nan 0.000 0.450 48 R N -0.161 120.364 120.500 0.042 0.000 2.083 48 R HA -0.177 4.163 4.340 0.000 0.000 0.237 48 R C 2.316 178.650 176.300 0.057 0.000 1.137 48 R CA 1.825 57.953 56.100 0.048 0.000 0.951 48 R CB -0.343 29.995 30.300 0.064 0.000 0.851 48 R HN 0.465 nan 8.270 nan 0.000 0.434 49 L N 0.627 121.911 121.223 0.101 0.000 2.017 49 L HA -0.195 4.145 4.340 0.000 0.000 0.208 49 L C 2.531 179.452 176.870 0.086 0.000 1.073 49 L CA 1.682 56.593 54.840 0.119 0.000 0.745 49 L CB -0.333 41.848 42.059 0.203 0.000 0.894 49 L HN 0.178 nan 8.230 nan 0.000 0.432 50 K N 0.006 120.435 120.400 0.048 0.000 2.148 50 K HA -0.092 4.229 4.320 0.000 0.000 0.204 50 K C 2.046 178.632 176.600 -0.022 0.000 1.050 50 K CA 1.144 57.423 56.287 -0.013 0.000 0.942 50 K CB -0.110 32.299 32.500 -0.153 0.000 0.724 50 K HN 0.280 nan 8.250 nan 0.000 0.446 51 I N 0.922 121.479 120.570 -0.023 0.000 2.353 51 I HA -0.206 3.964 4.170 0.000 0.000 0.248 51 I C 2.426 178.543 176.117 -0.001 0.000 1.119 51 I CA 0.752 62.042 61.300 -0.018 0.000 1.417 51 I CB -0.301 37.689 38.000 -0.018 0.000 1.078 51 I HN 0.105 nan 8.210 nan 0.000 0.421 52 A N 0.474 123.303 122.820 0.015 0.000 2.019 52 A HA -0.207 4.113 4.320 0.000 0.000 0.219 52 A C 2.140 179.736 177.584 0.020 0.000 1.164 52 A CA 1.485 53.535 52.037 0.021 0.000 0.644 52 A CB -0.523 18.497 19.000 0.034 0.000 0.805 52 A HN 0.452 nan 8.150 nan 0.000 0.449 53 E N -1.835 118.377 120.200 0.021 0.000 2.268 53 E HA 0.107 4.458 4.350 0.000 0.000 0.195 53 E C 1.260 177.864 176.600 0.007 0.000 0.995 53 E CA 0.528 56.940 56.400 0.020 0.000 0.836 53 E CB -0.093 29.624 29.700 0.028 0.000 0.763 53 E HN 0.752 nan 8.360 nan 0.000 0.491 54 G N 0.893 109.692 108.800 -0.002 0.000 2.273 54 G HA2 -0.161 3.799 3.960 0.000 0.000 0.162 54 G HA3 -0.161 3.799 3.960 0.000 0.000 0.162 54 G C 0.108 174.996 174.900 -0.020 0.000 1.006 54 G CA -0.567 44.528 45.100 -0.009 0.000 0.704 54 G HN 0.014 nan 8.290 nan 0.000 0.487 55 R N 0.361 120.845 120.500 -0.026 0.000 2.637 55 R HA 0.629 4.969 4.340 0.000 0.000 0.269 55 R C -0.343 175.932 176.300 -0.041 0.000 1.089 55 R CA 0.402 56.479 56.100 -0.039 0.000 1.177 55 R CB 0.619 30.888 30.300 -0.051 0.000 1.091 55 R HN 0.124 nan 8.270 nan 0.000 0.540 56 T N 1.569 116.094 114.554 -0.049 0.000 2.861 56 T HA 0.235 4.586 4.350 0.000 0.000 0.287 56 T C -0.906 173.759 174.700 -0.059 0.000 1.003 56 T CA -0.758 61.311 62.100 -0.051 0.000 0.977 56 T CB 1.485 70.319 68.868 -0.057 0.000 0.996 56 T HN 0.239 nan 8.240 nan 0.000 0.448 57 L N 3.504 124.690 121.223 -0.061 0.000 2.462 57 L HA 0.321 4.661 4.340 0.000 0.000 0.272 57 L C 0.867 177.687 176.870 -0.083 0.000 1.166 57 L CA 0.677 55.469 54.840 -0.081 0.000 0.880 57 L CB 0.239 42.249 42.059 -0.082 0.000 1.142 57 L HN 0.470 nan 8.230 nan 0.000 0.473 58 K N 3.549 123.903 120.400 -0.076 0.000 2.412 58 K HA 0.503 4.823 4.320 0.000 0.000 0.202 58 K C 0.385 176.964 176.600 -0.036 0.000 1.102 58 K CA 0.542 56.777 56.287 -0.088 0.000 1.027 58 K CB 1.159 33.554 32.500 -0.175 0.000 0.931 58 K HN 0.851 nan 8.250 nan 0.000 0.557 59 G N -0.093 108.659 108.800 -0.080 0.000 2.360 59 G HA2 0.252 4.212 3.960 0.000 0.000 0.276 59 G HA3 0.252 4.212 3.960 0.000 0.000 0.276 59 G C -1.800 172.894 174.900 -0.344 0.000 1.256 59 G CA -0.813 44.245 45.100 -0.070 0.000 0.890 59 G HN 0.167 nan 8.290 nan 0.000 0.486 60 H N -0.782 118.355 119.070 0.111 0.000 3.008 60 H HA 0.697 5.253 4.556 0.000 0.000 0.354 60 H C -0.380 175.023 175.328 0.124 0.000 1.252 60 H CA -0.661 55.454 56.048 0.111 0.000 1.117 60 H CB 2.216 32.031 29.762 0.089 0.000 1.857 60 H HN 0.743 nan 8.280 nan 0.000 0.547 61 K N 0.438 121.004 120.400 0.276 0.000 2.395 61 K HA 0.709 5.029 4.320 0.000 0.000 0.247 61 K C -1.673 175.087 176.600 0.266 0.000 0.973 61 K CA -0.668 55.745 56.287 0.211 0.000 0.828 61 K CB 1.537 34.110 32.500 0.123 0.000 1.272 61 K HN 0.388 nan 8.250 nan 0.000 0.439 62 I N 1.406 122.105 120.570 0.215 0.000 2.404 62 I HA 0.626 4.796 4.170 0.000 0.000 0.293 62 I C 0.256 176.436 176.117 0.105 0.000 0.992 62 I CA -0.119 61.312 61.300 0.219 0.000 1.149 62 I CB 2.090 40.193 38.000 0.171 0.000 1.315 62 I HN 0.891 nan 8.210 nan 0.000 0.446 63 G N 4.446 113.296 108.800 0.083 0.000 3.042 63 G HA2 0.663 4.624 3.960 0.000 0.000 0.278 63 G HA3 0.663 4.624 3.960 0.000 0.000 0.278 63 G C -0.129 174.750 174.900 -0.036 0.000 1.371 63 G CA -1.027 44.085 45.100 0.019 0.000 1.009 63 G HN 0.644 nan 8.290 nan 0.000 0.523 64 L N -0.536 120.661 121.223 -0.043 0.000 3.678 64 L HA -0.270 4.070 4.340 0.000 0.000 0.425 64 L C 2.160 178.970 176.870 -0.101 0.000 1.240 64 L CA 0.587 55.389 54.840 -0.064 0.000 0.876 64 L CB -2.155 39.869 42.059 -0.058 0.000 1.766 64 L HN 0.818 nan 8.230 nan 0.000 0.917 65 T N -4.785 109.710 114.554 -0.098 0.000 2.985 65 T HA -0.003 4.347 4.350 0.000 0.000 0.266 65 T C 1.180 175.825 174.700 -0.091 0.000 1.076 65 T CA 0.646 62.671 62.100 -0.124 0.000 1.135 65 T CB 0.015 68.826 68.868 -0.095 0.000 0.890 65 T HN 0.612 nan 8.240 nan 0.000 0.480 66 S N 0.633 116.297 115.700 -0.060 0.000 2.564 66 S HA 0.340 4.810 4.470 0.000 0.000 0.278 66 S C 0.906 175.475 174.600 -0.052 0.000 1.333 66 S CA -0.726 57.446 58.200 -0.047 0.000 1.048 66 S CB 1.412 64.593 63.200 -0.032 0.000 0.900 66 S HN 0.155 nan 8.310 nan 0.000 0.505 67 K N 2.554 122.927 120.400 -0.045 0.000 2.148 67 K HA 0.121 4.441 4.320 0.000 0.000 0.204 67 K C 2.199 178.778 176.600 -0.034 0.000 1.050 67 K CA 1.399 57.661 56.287 -0.041 0.000 0.942 67 K CB -0.865 31.613 32.500 -0.036 0.000 0.724 67 K HN 0.798 nan 8.250 nan 0.000 0.446 68 A N 0.919 123.721 122.820 -0.030 0.000 1.873 68 A HA -0.154 4.166 4.320 0.000 0.000 0.215 68 A C 2.076 179.643 177.584 -0.028 0.000 1.186 68 A CA 1.929 53.951 52.037 -0.025 0.000 0.616 68 A CB -0.565 18.422 19.000 -0.022 0.000 0.823 68 A HN 0.510 nan 8.150 nan 0.000 0.442 69 M N -1.937 117.643 119.600 -0.033 0.000 2.556 69 M HA 0.128 4.608 4.480 0.000 0.000 0.245 69 M C 1.631 177.905 176.300 -0.044 0.000 1.128 69 M CA 1.154 56.433 55.300 -0.036 0.000 1.069 69 M CB -0.077 32.501 32.600 -0.037 0.000 1.469 69 M HN 0.356 nan 8.290 nan 0.000 0.494 70 Q N 1.189 120.961 119.800 -0.046 0.000 2.083 70 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 70 Q C 2.370 178.346 176.000 -0.039 0.000 0.969 70 Q CA 1.651 57.424 55.803 -0.049 0.000 0.838 70 Q CB -0.082 28.623 28.738 -0.054 0.000 0.900 70 Q HN 0.768 nan 8.270 nan 0.000 0.436 71 A N 0.731 123.532 122.820 -0.031 0.000 1.969 71 A HA -0.148 4.172 4.320 0.000 0.000 0.218 71 A C 2.131 179.702 177.584 -0.021 0.000 1.169 71 A CA 1.698 53.722 52.037 -0.022 0.000 0.635 71 A CB -0.392 18.598 19.000 -0.017 0.000 0.810 71 A HN 0.432 nan 8.150 nan 0.000 0.445 72 S N -1.588 114.098 115.700 -0.024 0.000 2.496 72 S HA 0.065 4.535 4.470 0.000 0.000 0.224 72 S C 1.478 176.060 174.600 -0.030 0.000 0.996 72 S CA 1.016 59.203 58.200 -0.021 0.000 0.927 72 S CB -0.120 63.068 63.200 -0.019 0.000 0.774 72 S HN 0.286 nan 8.310 nan 0.000 0.524 73 S N 0.809 116.482 115.700 -0.045 0.000 2.556 73 S HA 0.281 4.752 4.470 0.000 0.000 0.216 73 S C 0.555 175.100 174.600 -0.092 0.000 0.970 73 S CA 0.071 58.229 58.200 -0.070 0.000 0.912 73 S CB -0.244 62.907 63.200 -0.082 0.000 0.790 73 S HN 0.670 nan 8.310 nan 0.000 0.504 74 Q N -0.026 119.740 119.800 -0.058 0.000 2.493 74 Q HA -0.177 4.164 4.340 0.000 0.000 0.260 74 Q C -0.480 175.485 176.000 -0.058 0.000 0.905 74 Q CA 0.515 56.290 55.803 -0.047 0.000 1.140 74 Q CB -1.085 27.627 28.738 -0.043 0.000 1.435 74 Q HN 0.604 nan 8.270 nan 0.000 0.581 75 I N -1.097 119.439 120.570 -0.057 0.000 2.785 75 I HA 0.298 4.468 4.170 0.000 0.000 0.302 75 I C 0.468 176.576 176.117 -0.016 0.000 1.069 75 I CA -0.377 60.898 61.300 -0.041 0.000 1.045 75 I CB 2.035 39.999 38.000 -0.061 0.000 1.236 75 I HN 0.006 nan 8.210 nan 0.000 0.429 76 S N 4.017 119.723 115.700 0.010 0.000 2.540 76 S HA 0.157 4.627 4.470 0.000 0.000 0.218 76 S C -0.365 174.242 174.600 0.011 0.000 0.977 76 S CA -0.326 57.882 58.200 0.013 0.000 0.918 76 S CB -0.196 63.022 63.200 0.030 0.000 0.806 76 S HN 0.725 nan 8.310 nan 0.000 0.496 77 E N -0.110 120.098 120.200 0.014 0.000 2.437 77 E HA 0.475 4.825 4.350 0.000 0.000 0.280 77 E C -3.447 173.104 176.600 -0.083 0.000 1.044 77 E CA -2.330 54.057 56.400 -0.021 0.000 0.826 77 E CB 0.684 30.477 29.700 0.156 0.000 1.358 77 E HN -0.165 nan 8.360 nan 0.000 0.459 78 P HA 0.123 nan 4.420 nan 0.000 0.274 78 P C -1.011 176.304 177.300 0.025 0.000 1.260 78 P CA -0.013 62.868 63.100 -0.365 0.000 0.793 78 P CB 0.331 31.498 31.700 -0.888 0.000 1.048 79 D N -1.206 119.275 120.400 0.136 0.000 2.525 79 D HA 0.442 5.082 4.640 0.000 0.000 0.249 79 D C -1.020 175.599 176.300 0.531 0.000 1.072 79 D CA -0.630 53.599 54.000 0.382 0.000 1.067 79 D CB 0.646 41.530 40.800 0.139 0.000 1.282 79 D HN 0.496 nan 8.370 nan 0.000 0.587 80 Y N -3.503 117.076 120.300 0.464 0.000 2.625 80 Y HA 0.779 5.330 4.550 0.001 0.000 0.338 80 Y C -0.523 175.554 175.900 0.294 0.000 1.123 80 Y CA -1.229 57.083 58.100 0.354 0.000 1.046 80 Y CB 1.607 40.258 38.460 0.318 0.000 1.299 80 Y HN 0.690 nan 8.280 nan 0.000 0.464 81 G N -0.077 108.965 108.800 0.404 0.000 2.684 81 G HA2 0.685 4.645 3.960 0.000 0.000 0.290 81 G HA3 0.685 4.645 3.960 0.000 0.000 0.290 81 G C -1.986 173.083 174.900 0.282 0.000 1.425 81 G CA -0.720 44.531 45.100 0.252 0.000 0.822 81 G HN 1.088 nan 8.290 nan 0.000 0.482 82 A N 0.030 122.929 122.820 0.132 0.000 2.292 82 A HA 0.762 5.082 4.320 0.000 0.000 0.319 82 A C -0.294 177.236 177.584 -0.090 0.000 1.206 82 A CA -0.482 51.543 52.037 -0.019 0.000 0.835 82 A CB 0.603 19.575 19.000 -0.048 0.000 1.164 82 A HN 0.617 nan 8.150 nan 0.000 0.505 83 L N 3.346 124.499 121.223 -0.117 0.000 2.264 83 L HA 0.439 4.779 4.340 0.000 0.000 0.289 83 L C -0.492 176.386 176.870 0.013 0.000 1.044 83 L CA -0.173 54.645 54.840 -0.037 0.000 0.807 83 L CB 0.903 42.990 42.059 0.047 0.000 1.192 83 L HN 0.598 nan 8.230 nan 0.000 0.425 84 L N 1.966 123.197 121.223 0.013 0.000 2.334 84 L HA 0.328 4.669 4.340 0.000 0.000 0.270 84 L C 1.156 178.102 176.870 0.127 0.000 1.018 84 L CA -0.813 54.036 54.840 0.015 0.000 0.811 84 L CB 1.373 43.389 42.059 -0.072 0.000 1.271 84 L HN 0.629 nan 8.230 nan 0.000 0.443 85 D N 0.425 120.852 120.400 0.045 0.000 2.149 85 D HA -0.257 4.383 4.640 0.000 0.000 0.198 85 D C 0.994 177.320 176.300 0.044 0.000 0.990 85 D CA 1.609 55.624 54.000 0.024 0.000 0.839 85 D CB -0.354 40.400 40.800 -0.077 0.000 0.948 85 D HN 0.736 nan 8.370 nan 0.000 0.460 86 D N -0.065 120.321 120.400 -0.023 0.000 2.363 86 D HA -0.100 4.540 4.640 0.000 0.000 0.226 86 D C 1.761 177.963 176.300 -0.163 0.000 1.020 86 D CA 0.094 54.032 54.000 -0.102 0.000 0.892 86 D CB -0.474 40.276 40.800 -0.084 0.000 0.900 86 D HN 0.323 nan 8.370 nan 0.000 0.531 87 M N -0.813 118.742 119.600 -0.075 0.000 2.514 87 M HA 0.157 4.637 4.480 0.000 0.000 0.258 87 M C -0.117 175.990 176.300 -0.323 0.000 1.119 87 M CA 0.160 55.376 55.300 -0.140 0.000 1.111 87 M CB 0.174 32.676 32.600 -0.165 0.000 1.390 87 M HN -0.169 nan 8.290 nan 0.000 0.475 88 F N 0.150 119.895 119.950 -0.342 0.000 2.420 88 F HA 0.352 4.880 4.527 0.002 0.000 0.352 88 F C -0.279 175.198 175.800 -0.538 0.000 1.108 88 F CA -0.422 57.400 58.000 -0.297 0.000 1.162 88 F CB 0.466 39.327 39.000 -0.233 0.000 1.118 88 F HN -0.179 nan 8.300 nan 0.000 0.510 89 F N 1.774 121.718 119.950 -0.009 0.000 2.546 89 F HA 0.371 4.898 4.527 0.001 0.000 0.320 89 F C 0.360 176.118 175.800 -0.070 0.000 1.076 89 F CA -1.049 56.920 58.000 -0.051 0.000 0.928 89 F CB 1.010 39.983 39.000 -0.045 0.000 1.189 89 F HN 0.335 nan 8.300 nan 0.000 0.465 90 H N 0.880 120.068 119.070 0.197 0.000 2.732 90 H HA 0.010 4.566 4.556 0.000 0.000 0.351 90 H C -0.503 174.876 175.328 0.084 0.000 1.090 90 H CA -0.081 56.032 56.048 0.108 0.000 1.431 90 H CB 0.927 30.730 29.762 0.069 0.000 1.447 90 H HN 0.547 nan 8.280 nan 0.000 0.582 91 D N 0.694 121.208 120.400 0.191 0.000 2.533 91 D HA 0.028 4.669 4.640 0.000 0.000 0.236 91 D C 1.163 177.514 176.300 0.086 0.000 1.137 91 D CA 1.480 55.540 54.000 0.101 0.000 0.867 91 D CB 0.196 41.037 40.800 0.068 0.000 1.170 91 D HN 0.832 nan 8.370 nan 0.000 0.474 92 G N 2.396 111.229 108.800 0.055 0.000 2.143 92 G HA2 -0.248 3.713 3.960 0.000 0.000 0.248 92 G HA3 -0.248 3.713 3.960 0.000 0.000 0.248 92 G C 0.429 175.355 174.900 0.043 0.000 0.991 92 G CA 0.391 45.519 45.100 0.046 0.000 0.689 92 G HN 0.613 nan 8.290 nan 0.000 0.522 93 S N 0.267 115.997 115.700 0.050 0.000 2.617 93 S HA 0.466 4.936 4.470 0.000 0.000 0.269 93 S C -0.004 174.578 174.600 -0.030 0.000 1.292 93 S CA -0.457 57.773 58.200 0.049 0.000 1.010 93 S CB 0.933 64.207 63.200 0.123 0.000 0.944 93 S HN 0.291 nan 8.310 nan 0.000 0.536 94 D N 2.146 122.535 120.400 -0.018 0.000 2.295 94 D HA 0.269 4.909 4.640 0.000 0.000 0.248 94 D C -0.328 175.892 176.300 -0.133 0.000 1.154 94 D CA -0.113 53.847 54.000 -0.066 0.000 0.857 94 D CB 0.406 41.199 40.800 -0.011 0.000 1.117 94 D HN 0.183 nan 8.370 nan 0.000 0.468 95 I N 4.790 125.153 120.570 -0.345 0.000 2.331 95 I HA 0.207 4.377 4.170 0.000 0.000 0.292 95 I C -2.170 173.814 176.117 -0.221 0.000 0.998 95 I CA -2.821 58.168 61.300 -0.519 0.000 1.267 95 I CB 1.063 38.347 38.000 -1.194 0.000 1.386 95 I HN 0.006 nan 8.210 nan 0.000 0.476 96 P HA 0.142 nan 4.420 nan 0.000 0.274 96 P C 0.653 178.039 177.300 0.144 0.000 1.291 96 P CA -0.068 63.059 63.100 0.044 0.000 0.815 96 P CB 0.388 32.104 31.700 0.026 0.000 0.897 97 T N 1.090 115.792 114.554 0.248 0.000 2.803 97 T HA -0.134 4.216 4.350 0.000 0.000 0.269 97 T C 1.026 175.854 174.700 0.213 0.000 1.052 97 T CA 1.453 63.777 62.100 0.373 0.000 1.136 97 T CB -0.487 68.563 68.868 0.303 0.000 0.864 97 T HN 0.359 nan 8.240 nan 0.000 0.467 98 D N 0.668 121.122 120.400 0.090 0.000 2.351 98 D HA -0.028 4.612 4.640 0.000 0.000 0.216 98 D C 2.026 178.290 176.300 -0.061 0.000 0.968 98 D CA 0.516 54.532 54.000 0.027 0.000 0.899 98 D CB -0.227 40.583 40.800 0.017 0.000 0.907 98 D HN 0.321 nan 8.370 nan 0.000 0.514 99 R N -0.802 119.572 120.500 -0.210 0.000 2.275 99 R HA 0.030 4.370 4.340 0.000 0.000 0.199 99 R C -0.121 175.813 176.300 -0.609 0.000 0.989 99 R CA 0.331 56.141 56.100 -0.483 0.000 1.016 99 R CB 0.215 30.067 30.300 -0.746 0.000 0.918 99 R HN -0.010 nan 8.270 nan 0.000 0.473 100 F N -1.640 118.356 119.950 0.077 0.000 2.618 100 F HA 0.361 4.888 4.527 0.000 0.000 0.332 100 F C 1.012 176.835 175.800 0.038 0.000 1.061 100 F CA -1.059 56.979 58.000 0.063 0.000 0.974 100 F CB 1.065 40.105 39.000 0.068 0.000 1.310 100 F HN -0.322 nan 8.300 nan 0.000 0.491 101 I N 0.063 120.773 120.570 0.234 0.000 2.962 101 I HA 0.062 4.232 4.170 0.000 0.000 0.246 101 I C 0.231 176.395 176.117 0.078 0.000 1.091 101 I CA 0.345 61.712 61.300 0.112 0.000 1.469 101 I CB 0.208 38.247 38.000 0.066 0.000 1.324 101 I HN 0.327 nan 8.210 nan 0.000 0.461 102 V N -0.570 119.377 119.914 0.056 0.000 2.468 102 V HA 0.434 4.555 4.120 0.000 0.000 0.256 102 V C -2.748 173.320 176.094 -0.044 0.000 0.998 102 V CA -1.689 60.614 62.300 0.004 0.000 1.114 102 V CB -0.376 31.446 31.823 -0.003 0.000 1.378 102 V HN 0.020 nan 8.190 nan 0.000 0.573 103 P HA 0.417 nan 4.420 nan 0.000 0.271 103 P C -0.516 176.633 177.300 -0.253 0.000 1.216 103 P CA 0.180 63.150 63.100 -0.218 0.000 0.776 103 P CB 1.146 32.652 31.700 -0.324 0.000 0.881 104 R N 1.851 122.198 120.500 -0.254 0.000 2.771 104 R HA 0.615 4.956 4.340 0.000 0.000 0.274 104 R C -0.499 175.632 176.300 -0.282 0.000 0.987 104 R CA -1.072 54.888 56.100 -0.234 0.000 0.908 104 R CB 1.917 32.131 30.300 -0.143 0.000 1.213 104 R HN 0.405 nan 8.270 nan 0.000 0.468 105 I N 2.046 122.425 120.570 -0.318 0.000 2.377 105 I HA 0.331 4.501 4.170 0.000 0.000 0.293 105 I C 0.091 176.076 176.117 -0.221 0.000 0.987 105 I CA -0.306 60.780 61.300 -0.357 0.000 1.185 105 I CB 1.721 39.312 38.000 -0.681 0.000 1.341 105 I HN 0.574 nan 8.210 nan 0.000 0.455 106 E N 4.186 124.269 120.200 -0.195 0.000 2.263 106 E HA 0.585 4.935 4.350 0.000 0.000 0.264 106 E C -1.278 175.209 176.600 -0.188 0.000 0.923 106 E CA -0.849 55.450 56.400 -0.168 0.000 0.802 106 E CB 3.137 32.755 29.700 -0.136 0.000 1.228 106 E HN 0.221 nan 8.360 nan 0.000 0.417 107 V N 2.606 122.355 119.914 -0.275 0.000 2.357 107 V HA 0.312 4.432 4.120 0.000 0.000 0.284 107 V C -0.275 175.470 176.094 -0.583 0.000 1.018 107 V CA -0.336 61.722 62.300 -0.403 0.000 0.841 107 V CB 1.094 32.553 31.823 -0.607 0.000 0.991 107 V HN 0.624 nan 8.190 nan 0.000 0.437 108 E N 4.453 124.521 120.200 -0.221 0.000 2.450 108 E HA 0.670 5.020 4.350 0.000 0.000 0.272 108 E C -1.503 175.252 176.600 0.258 0.000 0.967 108 E CA -1.056 55.340 56.400 -0.006 0.000 0.818 108 E CB 2.925 32.653 29.700 0.048 0.000 1.401 108 E HN 0.348 nan 8.360 nan 0.000 0.450 109 L N 0.989 122.413 121.223 0.335 0.000 2.346 109 L HA 0.651 4.992 4.340 0.000 0.000 0.276 109 L C -0.590 176.352 176.870 0.120 0.000 1.006 109 L CA -0.846 54.097 54.840 0.171 0.000 0.817 109 L CB 1.786 43.933 42.059 0.147 0.000 1.272 109 L HN 0.582 nan 8.230 nan 0.000 0.421 110 A N 3.059 125.871 122.820 -0.013 0.000 2.312 110 A HA 0.769 5.089 4.320 0.000 0.000 0.326 110 A C -1.134 176.392 177.584 -0.097 0.000 1.172 110 A CA -0.288 51.791 52.037 0.069 0.000 0.821 110 A CB 0.459 19.501 19.000 0.071 0.000 1.166 110 A HN 0.528 nan 8.150 nan 0.000 0.493 111 F N 1.812 121.798 119.950 0.060 0.000 2.402 111 F HA 0.426 4.953 4.527 0.000 0.000 0.355 111 F C 0.040 175.871 175.800 0.053 0.000 1.123 111 F CA -0.561 57.462 58.000 0.039 0.000 1.021 111 F CB 2.081 41.092 39.000 0.019 0.000 1.160 111 F HN 0.248 nan 8.300 nan 0.000 0.451 112 V N 5.631 125.641 119.914 0.160 0.000 2.348 112 V HA 0.253 4.373 4.120 0.000 0.000 0.270 112 V C 0.163 176.332 176.094 0.125 0.000 1.037 112 V CA -0.698 61.683 62.300 0.135 0.000 0.872 112 V CB 0.876 32.776 31.823 0.129 0.000 1.002 112 V HN 0.543 nan 8.190 nan 0.000 0.464 113 L N 4.053 125.340 121.223 0.106 0.000 2.331 113 L HA 0.437 4.777 4.340 0.000 0.000 0.278 113 L C 1.345 178.248 176.870 0.055 0.000 1.106 113 L CA -0.104 54.782 54.840 0.078 0.000 0.824 113 L CB 1.093 43.193 42.059 0.068 0.000 1.142 113 L HN 0.729 nan 8.230 nan 0.000 0.443 114 A N 3.619 126.461 122.820 0.037 0.000 2.044 114 A HA 0.167 4.487 4.320 0.000 0.000 0.213 114 A C 0.717 178.313 177.584 0.020 0.000 1.169 114 A CA 0.641 52.693 52.037 0.025 0.000 0.724 114 A CB 0.235 19.237 19.000 0.004 0.000 0.840 114 A HN 0.719 nan 8.150 nan 0.000 0.463 115 K N -0.022 120.391 120.400 0.021 0.000 2.477 115 K HA 0.435 4.756 4.320 0.000 0.000 0.255 115 K C -3.126 173.484 176.600 0.016 0.000 0.952 115 K CA -2.316 53.981 56.287 0.016 0.000 0.826 115 K CB 2.192 34.700 32.500 0.014 0.000 1.331 115 K HN -0.068 nan 8.250 nan 0.000 0.437 116 P HA 0.139 nan 4.420 nan 0.000 0.272 116 P C -0.868 176.430 177.300 -0.004 0.000 1.223 116 P CA -0.140 62.963 63.100 0.004 0.000 0.784 116 P CB 0.686 32.386 31.700 -0.000 0.000 0.923 117 L N 2.198 123.411 121.223 -0.016 0.000 2.349 117 L HA 0.544 4.884 4.340 0.000 0.000 0.278 117 L C 0.559 177.396 176.870 -0.055 0.000 0.996 117 L CA -0.517 54.303 54.840 -0.033 0.000 0.825 117 L CB 2.041 44.075 42.059 -0.042 0.000 1.243 117 L HN 0.358 nan 8.230 nan 0.000 0.412 118 R N 1.507 121.975 120.500 -0.054 0.000 2.628 118 R HA 0.659 4.999 4.340 0.000 0.000 0.288 118 R C -0.227 176.028 176.300 -0.075 0.000 0.980 118 R CA -0.479 55.581 56.100 -0.068 0.000 0.891 118 R CB 2.141 32.411 30.300 -0.050 0.000 1.188 118 R HN 0.729 nan 8.270 nan 0.000 0.450 119 G N 3.045 111.783 108.800 -0.102 0.000 2.543 119 G HA2 0.451 4.411 3.960 0.000 0.000 0.290 119 G HA3 0.451 4.411 3.960 0.000 0.000 0.290 119 G C -2.382 172.466 174.900 -0.087 0.000 1.310 119 G CA -1.004 44.033 45.100 -0.105 0.000 1.025 119 G HN 0.401 nan 8.290 nan 0.000 0.502 120 P HA 0.222 nan 4.420 nan 0.000 0.286 120 P C -0.196 177.067 177.300 -0.061 0.000 1.293 120 P CA -0.529 62.519 63.100 -0.086 0.000 0.770 120 P CB 0.399 32.052 31.700 -0.077 0.000 1.206 121 N N -4.520 114.149 118.700 -0.052 0.000 2.800 121 N HA -0.160 4.581 4.740 0.000 0.000 0.250 121 N C -0.278 175.220 175.510 -0.020 0.000 1.078 121 N CA 0.364 53.398 53.050 -0.027 0.000 0.804 121 N CB -2.324 36.153 38.487 -0.017 0.000 1.135 121 N HN 0.446 nan 8.380 nan 0.000 0.565 122 C N 1.955 121.230 119.300 -0.041 0.000 2.648 122 C HA 0.458 4.919 4.460 0.000 0.000 0.419 122 C C 1.449 176.420 174.990 -0.031 0.000 1.352 122 C CA 0.636 59.632 59.018 -0.037 0.000 1.816 122 C CB -0.589 27.112 27.740 -0.066 0.000 2.598 122 C HN 0.518 nan 8.230 nan 0.000 0.598 123 T N 3.619 118.164 114.554 -0.016 0.000 2.940 123 T HA 0.371 4.721 4.350 0.000 0.000 0.288 123 T C 0.786 175.389 174.700 -0.162 0.000 1.045 123 T CA -0.723 61.345 62.100 -0.054 0.000 1.018 123 T CB 1.110 70.028 68.868 0.083 0.000 1.151 123 T HN 0.670 nan 8.240 nan 0.000 0.529 124 L N 0.327 121.320 121.223 -0.383 0.000 2.081 124 L HA 0.019 4.360 4.340 0.000 0.000 0.212 124 L C 1.922 178.565 176.870 -0.379 0.000 1.080 124 L CA 1.977 56.525 54.840 -0.487 0.000 0.754 124 L CB -1.170 40.416 42.059 -0.789 0.000 0.893 124 L HN 0.759 nan 8.230 nan 0.000 0.433 125 F N -0.242 119.689 119.950 -0.031 0.000 2.186 125 F HA -0.147 4.380 4.527 0.000 0.000 0.299 125 F C 2.345 178.175 175.800 0.050 0.000 1.090 125 F CA 1.169 59.158 58.000 -0.018 0.000 1.307 125 F CB -1.194 37.772 39.000 -0.057 0.000 1.019 125 F HN 0.134 nan 8.300 nan 0.000 0.489 126 D N 0.547 121.045 120.400 0.163 0.000 2.123 126 D HA -0.137 4.504 4.640 0.000 0.000 0.196 126 D C 2.572 178.917 176.300 0.075 0.000 0.992 126 D CA 1.344 55.402 54.000 0.097 0.000 0.833 126 D CB -0.624 40.205 40.800 0.048 0.000 0.954 126 D HN 0.138 nan 8.370 nan 0.000 0.455 127 V N 0.656 120.595 119.914 0.042 0.000 2.287 127 V HA -0.281 3.839 4.120 0.000 0.000 0.248 127 V C 2.195 178.340 176.094 0.085 0.000 1.053 127 V CA 1.459 63.763 62.300 0.006 0.000 1.027 127 V CB -0.757 30.999 31.823 -0.111 0.000 0.646 127 V HN 0.133 nan 8.190 nan 0.000 0.447 128 Y N 1.131 121.440 120.300 0.016 0.000 2.165 128 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 128 Y C 2.617 178.554 175.900 0.061 0.000 1.155 128 Y CA 1.861 60.004 58.100 0.072 0.000 1.164 128 Y CB -0.542 37.967 38.460 0.081 0.000 0.978 128 Y HN 0.309 nan 8.280 nan 0.000 0.513 129 N N -0.543 118.281 118.700 0.206 0.000 2.223 129 N HA -0.116 4.624 4.740 0.000 0.000 0.185 129 N C 1.779 177.328 175.510 0.066 0.000 1.016 129 N CA 1.321 54.443 53.050 0.119 0.000 0.863 129 N CB -0.438 38.110 38.487 0.102 0.000 0.983 129 N HN 0.364 nan 8.380 nan 0.000 0.429 130 A N -0.212 122.643 122.820 0.059 0.000 2.195 130 A HA 0.112 4.433 4.320 0.000 0.000 0.210 130 A C 0.820 178.423 177.584 0.031 0.000 1.165 130 A CA 0.239 52.297 52.037 0.035 0.000 0.806 130 A CB -0.094 18.923 19.000 0.029 0.000 0.847 130 A HN 0.083 nan 8.150 nan 0.000 0.482 131 T N 0.786 115.361 114.554 0.035 0.000 2.761 131 T HA 0.181 4.531 4.350 0.000 0.000 0.296 131 T C 0.586 175.253 174.700 -0.055 0.000 0.934 131 T CA -0.077 62.046 62.100 0.039 0.000 1.091 131 T CB 1.280 70.208 68.868 0.099 0.000 0.896 131 T HN 0.273 nan 8.240 nan 0.000 0.515 132 D N 1.934 122.296 120.400 -0.063 0.000 2.110 132 D HA 0.031 4.671 4.640 0.000 0.000 0.202 132 D C -0.339 175.612 176.300 -0.583 0.000 0.975 132 D CA 1.278 55.141 54.000 -0.230 0.000 0.839 132 D CB 0.306 41.097 40.800 -0.014 0.000 0.996 132 D HN 0.584 nan 8.370 nan 0.000 0.464 133 Y N -1.310 118.973 120.300 -0.029 0.000 2.562 133 Y HA 0.447 4.996 4.550 -0.000 0.000 0.345 133 Y C -0.482 175.327 175.900 -0.152 0.000 1.045 133 Y CA -1.121 56.934 58.100 -0.075 0.000 1.028 133 Y CB 2.103 40.525 38.460 -0.063 0.000 1.297 133 Y HN -0.413 nan 8.280 nan 0.000 0.463 134 V N 4.300 124.169 119.914 -0.075 0.000 2.483 134 V HA 0.539 4.659 4.120 0.000 0.000 0.295 134 V C -0.539 175.453 176.094 -0.170 0.000 1.035 134 V CA -0.753 61.358 62.300 -0.316 0.000 0.896 134 V CB 1.750 33.277 31.823 -0.493 0.000 0.986 134 V HN 0.668 nan 8.190 nan 0.000 0.447 135 I N 5.471 125.921 120.570 -0.200 0.000 2.722 135 I HA 0.514 4.684 4.170 0.000 0.000 0.295 135 I C -2.688 173.301 176.117 -0.213 0.000 1.161 135 I CA -2.417 58.785 61.300 -0.165 0.000 1.032 135 I CB 3.414 41.350 38.000 -0.107 0.000 1.244 135 I HN 0.467 nan 8.210 nan 0.000 0.421 136 P HA 0.198 nan 4.420 nan 0.000 0.267 136 P C -1.495 175.656 177.300 -0.248 0.000 1.200 136 P CA -0.034 62.745 63.100 -0.536 0.000 0.772 136 P CB 0.617 31.611 31.700 -1.177 0.000 0.855 137 A N 2.971 125.727 122.820 -0.107 0.000 2.488 137 A HA 0.599 4.920 4.320 0.000 0.000 0.298 137 A C -1.196 176.404 177.584 0.027 0.000 1.044 137 A CA -0.640 51.388 52.037 -0.016 0.000 0.693 137 A CB 0.872 19.879 19.000 0.012 0.000 1.272 137 A HN 0.390 nan 8.150 nan 0.000 0.402 138 L N 1.339 122.561 121.223 -0.000 0.000 2.325 138 L HA 0.561 4.901 4.340 0.000 0.000 0.279 138 L C 0.438 177.253 176.870 -0.091 0.000 1.054 138 L CA -0.429 54.384 54.840 -0.046 0.000 0.804 138 L CB 1.538 43.558 42.059 -0.064 0.000 1.200 138 L HN 0.847 nan 8.230 nan 0.000 0.436 139 E N 2.564 122.694 120.200 -0.116 0.000 2.179 139 E HA 0.404 4.754 4.350 0.000 0.000 0.275 139 E C -1.431 175.063 176.600 -0.176 0.000 0.945 139 E CA -0.758 55.560 56.400 -0.136 0.000 0.792 139 E CB 2.189 31.826 29.700 -0.105 0.000 1.125 139 E HN 0.454 nan 8.360 nan 0.000 0.397 140 L N 7.099 128.203 121.223 -0.198 0.000 2.265 140 L HA 0.461 4.801 4.340 0.000 0.000 0.289 140 L C -0.523 176.207 176.870 -0.232 0.000 1.033 140 L CA -0.500 54.180 54.840 -0.266 0.000 0.814 140 L CB 0.458 42.301 42.059 -0.360 0.000 1.203 140 L HN 0.533 nan 8.230 nan 0.000 0.423 141 I N 1.075 121.523 120.570 -0.204 0.000 2.707 141 I HA 0.716 4.887 4.170 0.000 0.000 0.309 141 I C -1.002 175.041 176.117 -0.124 0.000 1.001 141 I CA -0.578 60.643 61.300 -0.132 0.000 1.129 141 I CB 1.952 39.896 38.000 -0.093 0.000 1.308 141 I HN 0.427 nan 8.210 nan 0.000 0.466 142 D N 1.965 122.338 120.400 -0.045 0.000 2.643 142 D HA 0.768 5.409 4.640 0.000 0.000 0.283 142 D C -1.775 174.545 176.300 0.033 0.000 1.242 142 D CA -0.428 53.574 54.000 0.003 0.000 0.863 142 D CB 2.586 43.437 40.800 0.084 0.000 1.382 142 D HN 0.939 nan 8.370 nan 0.000 0.444 143 A N 1.173 124.016 122.820 0.039 0.000 2.353 143 A HA 0.584 4.905 4.320 0.000 0.000 0.299 143 A C -0.044 177.552 177.584 0.019 0.000 1.089 143 A CA -0.448 51.606 52.037 0.030 0.000 0.736 143 A CB 1.426 20.429 19.000 0.006 0.000 1.195 143 A HN 0.382 nan 8.150 nan 0.000 0.447 144 R N 0.311 120.825 120.500 0.024 0.000 2.300 144 R HA 0.208 4.549 4.340 0.000 0.000 0.199 144 R C -0.246 175.995 176.300 -0.098 0.000 0.920 144 R CA 0.599 56.684 56.100 -0.025 0.000 1.046 144 R CB -0.110 30.183 30.300 -0.012 0.000 0.984 144 R HN 0.688 nan 8.270 nan 0.000 0.493 145 C N -0.082 119.174 119.300 -0.074 0.000 2.435 145 C HA 0.386 4.846 4.460 0.000 0.000 0.333 145 C C 0.034 174.979 174.990 -0.076 0.000 1.202 145 C CA -1.188 57.785 59.018 -0.076 0.000 1.830 145 C CB 0.813 28.551 27.740 -0.004 0.000 2.326 145 C HN 0.474 nan 8.230 nan 0.000 0.507 146 H N 1.630 120.708 119.070 0.013 0.000 2.928 146 H HA -0.001 4.555 4.556 0.001 0.000 0.338 146 H C 1.200 176.537 175.328 0.015 0.000 1.047 146 H CA 0.673 56.729 56.048 0.012 0.000 1.435 146 H CB 0.626 30.394 29.762 0.009 0.000 1.428 146 H HN 0.615 nan 8.280 nan 0.000 0.590 147 N N 2.392 121.177 118.700 0.143 0.000 2.135 147 N HA -0.052 4.689 4.740 0.000 0.000 0.186 147 N C -0.419 175.135 175.510 0.073 0.000 1.027 147 N CA 0.998 54.097 53.050 0.082 0.000 0.849 147 N CB 0.293 38.812 38.487 0.055 0.000 1.002 147 N HN 0.450 nan 8.380 nan 0.000 0.425 148 I N 0.538 121.152 120.570 0.073 0.000 2.406 148 I HA 0.154 4.324 4.170 0.000 0.000 0.290 148 I C -0.588 175.531 176.117 0.003 0.000 0.999 148 I CA -0.885 60.435 61.300 0.033 0.000 1.124 148 I CB 1.615 39.624 38.000 0.014 0.000 1.289 148 I HN -0.046 nan 8.210 nan 0.000 0.441 149 D N 8.105 128.502 120.400 -0.005 0.000 2.417 149 D HA 0.189 4.829 4.640 0.000 0.000 0.250 149 D C -2.249 173.996 176.300 -0.091 0.000 1.166 149 D CA -0.749 53.226 54.000 -0.043 0.000 0.881 149 D CB 0.818 41.609 40.800 -0.014 0.000 1.164 149 D HN 0.164 nan 8.370 nan 0.000 0.467 153 Q N 0.121 119.911 119.800 -0.017 0.000 2.305 153 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 153 Q C 0.015 176.016 176.000 0.002 0.000 0.663 153 Q CA 1.077 56.873 55.803 -0.011 0.000 1.389 153 Q CB -1.454 27.279 28.738 -0.010 0.000 1.566 153 Q HN 0.740 nan 8.270 nan 0.000 0.755 154 R N 1.814 122.318 120.500 0.007 0.000 2.543 154 R HA 0.243 4.583 4.340 0.000 0.000 0.277 154 R C -1.900 174.417 176.300 0.030 0.000 1.074 154 R CA -1.124 54.987 56.100 0.019 0.000 1.076 154 R CB 0.296 30.610 30.300 0.023 0.000 0.993 154 R HN 0.012 nan 8.270 nan 0.000 0.459 155 P HA 0.082 nan 4.420 nan 0.000 0.276 155 P C -0.910 176.424 177.300 0.058 0.000 1.244 155 P CA -0.469 62.656 63.100 0.041 0.000 0.801 155 P CB 0.632 32.352 31.700 0.034 0.000 1.006 156 R N 1.082 121.619 120.500 0.061 0.000 2.641 156 R HA 0.408 4.748 4.340 0.000 0.000 0.269 156 R C 0.140 176.482 176.300 0.070 0.000 1.074 156 R CA -0.499 55.645 56.100 0.073 0.000 1.133 156 R CB 0.301 30.640 30.300 0.066 0.000 1.029 156 R HN 0.256 nan 8.270 nan 0.000 0.488 157 K N 1.133 121.595 120.400 0.102 0.000 2.303 157 K HA 0.149 4.469 4.320 0.000 0.000 0.233 157 K C 0.805 177.402 176.600 -0.005 0.000 1.046 157 K CA -0.896 55.443 56.287 0.086 0.000 0.895 157 K CB 1.303 33.956 32.500 0.253 0.000 1.220 157 K HN 0.397 nan 8.250 nan 0.000 0.470 158 V N 0.835 120.644 119.914 -0.175 0.000 2.469 158 V HA -0.227 3.893 4.120 0.000 0.000 0.251 158 V C 1.703 177.634 176.094 -0.271 0.000 1.064 158 V CA 1.855 63.992 62.300 -0.271 0.000 1.066 158 V CB -0.531 31.066 31.823 -0.376 0.000 0.667 158 V HN 0.607 nan 8.190 nan 0.000 0.461 159 F N 0.764 120.694 119.950 -0.034 0.000 2.161 159 F HA -0.157 4.370 4.527 0.000 0.000 0.300 159 F C 2.341 178.104 175.800 -0.061 0.000 1.089 159 F CA 1.843 59.810 58.000 -0.055 0.000 1.282 159 F CB -0.844 38.152 39.000 -0.007 0.000 1.010 159 F HN 0.264 nan 8.300 nan 0.000 0.485 160 D N -0.285 120.206 120.400 0.152 0.000 2.097 160 D HA -0.117 4.524 4.640 0.000 0.000 0.197 160 D C 2.255 178.566 176.300 0.018 0.000 0.984 160 D CA 1.976 56.024 54.000 0.080 0.000 0.826 160 D CB -0.893 39.957 40.800 0.084 0.000 0.973 160 D HN 0.223 nan 8.370 nan 0.000 0.460 161 T N 1.882 116.430 114.554 -0.011 0.000 2.684 161 T HA -0.127 4.223 4.350 0.000 0.000 0.267 161 T C 2.302 176.962 174.700 -0.066 0.000 1.036 161 T CA 0.776 62.858 62.100 -0.030 0.000 1.148 161 T CB -0.317 68.522 68.868 -0.048 0.000 0.863 161 T HN 0.145 nan 8.240 nan 0.000 0.436 162 I N 1.104 121.582 120.570 -0.154 0.000 2.179 162 I HA -0.184 3.986 4.170 0.000 0.000 0.242 162 I C 2.736 178.709 176.117 -0.240 0.000 1.088 162 I CA 1.039 62.149 61.300 -0.318 0.000 1.357 162 I CB -0.433 37.208 38.000 -0.599 0.000 1.051 162 I HN 0.185 nan 8.210 nan 0.000 0.409 163 S N -0.085 115.538 115.700 -0.129 0.000 2.370 163 S HA -0.228 4.242 4.470 0.000 0.000 0.226 163 S C 1.334 175.984 174.600 0.084 0.000 1.033 163 S CA 1.346 59.523 58.200 -0.039 0.000 1.011 163 S CB -0.377 62.814 63.200 -0.014 0.000 0.852 163 S HN 0.408 nan 8.310 nan 0.000 0.457 164 D N 1.756 122.212 120.400 0.093 0.000 2.841 164 D HA 0.042 4.682 4.640 0.000 0.000 0.244 164 D C 0.247 176.746 176.300 0.331 0.000 1.228 164 D CA -0.093 54.056 54.000 0.249 0.000 0.872 164 D CB -1.359 39.517 40.800 0.126 0.000 1.082 164 D HN 0.112 nan 8.370 nan 0.000 0.457 165 N N 1.091 119.948 118.700 0.262 0.000 2.716 165 N HA -0.329 4.411 4.740 0.000 0.000 0.250 165 N C 0.182 175.708 175.510 0.026 0.000 1.033 165 N CA 1.017 54.112 53.050 0.076 0.000 0.727 165 N CB -1.416 37.006 38.487 -0.109 0.000 0.950 165 N HN 0.369 nan 8.380 nan 0.000 0.541 166 A N -1.242 121.577 122.820 -0.002 0.000 2.799 166 A HA 0.121 4.441 4.320 0.000 0.000 0.287 166 A C 1.571 179.161 177.584 0.009 0.000 1.484 166 A CA 1.882 53.911 52.037 -0.012 0.000 0.813 166 A CB -2.156 16.852 19.000 0.014 0.000 1.009 166 A HN 2.309 nan 8.150 nan 0.000 0.545 167 A N -2.746 120.093 122.820 0.031 0.000 2.952 167 A HA -0.219 4.102 4.320 0.000 0.000 0.252 167 A C 0.254 177.846 177.584 0.015 0.000 1.323 167 A CA 1.219 53.274 52.037 0.030 0.000 0.957 167 A CB -2.490 16.510 19.000 0.000 0.000 1.130 167 A HN 1.775 nan 8.150 nan 0.000 0.799 168 N N -0.609 118.093 118.700 0.004 0.000 2.454 168 N HA 0.545 5.285 4.740 0.000 0.000 0.254 168 N C 0.964 176.470 175.510 -0.006 0.000 1.228 168 N CA 0.938 53.970 53.050 -0.030 0.000 0.900 168 N CB 1.142 39.591 38.487 -0.063 0.000 1.089 168 N HN 1.055 nan 8.380 nan 0.000 0.449 169 A N 0.221 123.034 122.820 -0.012 0.000 1.570 169 A HA 0.487 4.807 4.320 0.000 0.000 0.212 169 A C 0.494 178.156 177.584 0.131 0.000 1.855 169 A CA 0.614 52.710 52.037 0.098 0.000 1.415 169 A CB -0.119 18.916 19.000 0.058 0.000 1.376 169 A HN 0.670 nan 8.150 nan 0.000 0.370 170 G N -0.921 107.863 108.800 -0.026 0.000 2.690 170 G HA2 0.579 4.540 3.960 0.000 0.000 0.293 170 G HA3 0.579 4.540 3.960 0.000 0.000 0.293 170 G C -1.783 173.029 174.900 -0.146 0.000 1.399 170 G CA -0.239 44.883 45.100 0.038 0.000 0.890 170 G HN 0.779 nan 8.290 nan 0.000 0.485 171 V N 0.795 120.583 119.914 -0.210 0.000 2.808 171 V HA 0.543 4.663 4.120 0.000 0.000 0.308 171 V C -0.709 175.302 176.094 -0.138 0.000 1.099 171 V CA -0.553 61.544 62.300 -0.339 0.000 0.920 171 V CB 1.915 33.224 31.823 -0.856 0.000 1.014 171 V HN 0.691 nan 8.190 nan 0.000 0.425 172 I N 5.185 125.720 120.570 -0.060 0.000 2.439 172 I HA 0.436 4.606 4.170 0.000 0.000 0.283 172 I C -0.586 175.547 176.117 0.027 0.000 1.023 172 I CA -0.349 60.966 61.300 0.024 0.000 1.100 172 I CB 1.579 39.586 38.000 0.010 0.000 1.238 172 I HN 0.337 nan 8.210 nan 0.000 0.445 173 L N 5.591 126.857 121.223 0.071 0.000 2.375 173 L HA 0.865 5.205 4.340 0.000 0.000 0.271 173 L C 0.692 177.570 176.870 0.013 0.000 1.107 173 L CA -0.240 54.625 54.840 0.042 0.000 0.806 173 L CB 1.280 43.386 42.059 0.077 0.000 1.146 173 L HN 0.780 nan 8.230 nan 0.000 0.447 174 G N -0.058 108.717 108.800 -0.041 0.000 2.488 174 G HA2 0.558 4.519 3.960 0.000 0.000 0.301 174 G HA3 0.558 4.519 3.960 0.000 0.000 0.301 174 G C -0.511 174.326 174.900 -0.105 0.000 1.339 174 G CA 0.142 45.213 45.100 -0.047 0.000 0.803 174 G HN 1.005 nan 8.290 nan 0.000 0.482 175 G N -0.517 108.236 108.800 -0.078 0.000 2.512 175 G HA2 0.057 4.017 3.960 0.000 0.000 0.240 175 G HA3 0.057 4.017 3.960 0.000 0.000 0.240 175 G C 0.139 174.991 174.900 -0.081 0.000 1.246 175 G CA 0.449 45.496 45.100 -0.087 0.000 0.919 175 G HN 1.126 nan 8.290 nan 0.000 0.577 176 R N 1.779 122.227 120.500 -0.087 0.000 2.255 176 R HA 0.538 4.878 4.340 0.000 0.000 0.326 176 R C -2.327 173.929 176.300 -0.074 0.000 0.986 176 R CA -1.704 54.359 56.100 -0.061 0.000 0.847 176 R CB 1.606 31.890 30.300 -0.026 0.000 1.111 176 R HN 0.441 nan 8.270 nan 0.000 0.452 177 P HA 0.195 nan 4.420 nan 0.000 0.280 177 P C -0.691 176.645 177.300 0.060 0.000 1.244 177 P CA -0.216 62.848 63.100 -0.060 0.000 0.784 177 P CB 0.931 32.489 31.700 -0.237 0.000 0.913 178 I N -0.821 119.829 120.570 0.134 0.000 2.828 178 I HA 0.568 4.738 4.170 0.000 0.000 0.302 178 I C -0.367 175.833 176.117 0.137 0.000 1.101 178 I CA -1.557 59.828 61.300 0.142 0.000 1.031 178 I CB 2.154 40.182 38.000 0.045 0.000 1.231 178 I HN -0.106 nan 8.210 nan 0.000 0.427 179 K N 4.215 124.645 120.400 0.050 0.000 2.382 179 K HA 0.229 4.549 4.320 0.000 0.000 0.275 179 K C -1.729 174.839 176.600 -0.053 0.000 1.009 179 K CA -1.896 54.332 56.287 -0.099 0.000 0.970 179 K CB 0.623 33.073 32.500 -0.084 0.000 0.934 179 K HN 0.442 nan 8.250 nan 0.000 0.479 180 P HA -0.163 nan 4.420 nan 0.000 0.218 180 P C 0.112 177.469 177.300 0.095 0.000 1.146 180 P CA 1.326 64.350 63.100 -0.127 0.000 0.813 180 P CB 0.319 31.805 31.700 -0.357 0.000 0.778 181 D N -0.635 119.858 120.400 0.154 0.000 2.349 181 D HA -0.070 4.571 4.640 0.000 0.000 0.224 181 D C 1.840 178.221 176.300 0.135 0.000 1.029 181 D CA 0.411 54.538 54.000 0.212 0.000 0.879 181 D CB -0.081 40.824 40.800 0.174 0.000 0.906 181 D HN 0.226 nan 8.370 nan 0.000 0.528 182 E N 0.622 120.878 120.200 0.094 0.000 2.077 182 E HA -0.116 4.234 4.350 0.000 0.000 0.193 182 E C 0.369 177.018 176.600 0.081 0.000 0.989 182 E CA 0.976 57.420 56.400 0.074 0.000 0.800 182 E CB 0.128 29.863 29.700 0.057 0.000 0.746 182 E HN 0.296 nan 8.360 nan 0.000 0.452 183 L N -3.120 118.161 121.223 0.096 0.000 2.630 183 L HA 0.504 4.844 4.340 0.000 0.000 0.258 183 L C -0.961 175.989 176.870 0.133 0.000 1.072 183 L CA -1.269 53.631 54.840 0.101 0.000 0.885 183 L CB 0.620 42.728 42.059 0.081 0.000 1.502 183 L HN -0.346 nan 8.230 nan 0.000 0.406 184 D N 0.603 121.088 120.400 0.141 0.000 2.342 184 D HA 0.253 4.893 4.640 0.000 0.000 0.260 184 D C 0.981 177.349 176.300 0.113 0.000 1.278 184 D CA 0.230 54.331 54.000 0.168 0.000 0.910 184 D CB 0.705 41.635 40.800 0.216 0.000 1.079 184 D HN 0.670 nan 8.370 nan 0.000 0.496 185 L N 3.638 124.899 121.223 0.063 0.000 2.187 185 L HA -0.144 4.196 4.340 0.000 0.000 0.213 185 L C 2.384 179.123 176.870 -0.218 0.000 1.100 185 L CA 0.748 55.552 54.840 -0.061 0.000 0.765 185 L CB -0.256 41.780 42.059 -0.037 0.000 0.904 185 L HN 0.357 nan 8.230 nan 0.000 0.437 186 R N -0.722 119.599 120.500 -0.298 0.000 2.120 186 R HA -0.178 4.162 4.340 0.000 0.000 0.234 186 R C 1.496 177.491 176.300 -0.509 0.000 1.123 186 R CA 1.665 57.492 56.100 -0.455 0.000 0.975 186 R CB -0.238 29.806 30.300 -0.427 0.000 0.866 186 R HN 0.412 nan 8.270 nan 0.000 0.446 187 W N 0.543 121.764 121.300 -0.131 0.000 3.239 187 W HA 0.301 4.961 4.660 0.000 0.000 0.348 187 W C -0.090 176.374 176.519 -0.092 0.000 1.183 187 W CA -0.775 56.511 57.345 -0.099 0.000 1.819 187 W CB 0.319 29.749 29.460 -0.049 0.000 1.091 187 W HN -0.124 nan 8.180 nan 0.000 0.629 188 I N 1.637 122.222 120.570 0.024 0.000 2.752 188 I HA -0.082 4.088 4.170 0.000 0.000 0.289 188 I C 0.710 176.804 176.117 -0.039 0.000 1.197 188 I CA 1.096 62.414 61.300 0.030 0.000 1.432 188 I CB 0.318 38.328 38.000 0.016 0.000 1.359 188 I HN -0.233 nan 8.210 nan 0.000 0.571 189 S N 4.209 119.980 115.700 0.118 0.000 2.570 189 S HA 0.887 5.357 4.470 0.000 0.000 0.286 189 S C -0.706 174.000 174.600 0.177 0.000 1.099 189 S CA -0.685 57.593 58.200 0.130 0.000 0.913 189 S CB 2.189 65.473 63.200 0.141 0.000 1.085 189 S HN 0.755 nan 8.310 nan 0.000 0.480 190 A N 1.683 124.585 122.820 0.136 0.000 2.549 190 A HA 0.814 5.134 4.320 0.000 0.000 0.297 190 A C -1.836 175.711 177.584 -0.062 0.000 1.061 190 A CA -0.685 51.303 52.037 -0.082 0.000 0.690 190 A CB 0.958 19.664 19.000 -0.490 0.000 1.287 190 A HN 0.695 nan 8.150 nan 0.000 0.402 191 L N 2.183 123.368 121.223 -0.063 0.000 2.319 191 L HA 0.555 4.896 4.340 0.000 0.000 0.281 191 L C -0.128 176.697 176.870 -0.075 0.000 1.005 191 L CA -0.192 54.595 54.840 -0.088 0.000 0.828 191 L CB 1.730 43.762 42.059 -0.045 0.000 1.227 191 L HN 0.825 nan 8.230 nan 0.000 0.415 192 M N 3.994 123.516 119.600 -0.130 0.000 2.080 192 M HA 0.399 4.880 4.480 0.000 0.000 0.350 192 M C -1.553 174.715 176.300 -0.052 0.000 1.173 192 M CA -0.349 54.946 55.300 -0.008 0.000 1.052 192 M CB 0.620 33.222 32.600 0.004 0.000 1.577 192 M HN 0.413 nan 8.290 nan 0.000 0.455 193 Y N 3.898 124.248 120.300 0.085 0.000 2.323 193 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 193 Y C 0.072 175.945 175.900 -0.046 0.000 1.092 193 Y CA -0.460 57.659 58.100 0.032 0.000 1.150 193 Y CB 1.055 39.547 38.460 0.053 0.000 1.200 193 Y HN 0.574 nan 8.280 nan 0.000 0.472 194 R N 3.100 123.570 120.500 -0.049 0.000 2.476 194 R HA 0.281 4.621 4.340 0.000 0.000 0.305 194 R C -0.658 175.513 176.300 -0.214 0.000 0.965 194 R CA -0.474 55.386 56.100 -0.400 0.000 0.867 194 R CB 0.457 30.416 30.300 -0.569 0.000 1.176 194 R HN 0.893 nan 8.270 nan 0.000 0.447 195 N N 2.964 121.539 118.700 -0.208 0.000 2.721 195 N HA -0.208 4.532 4.740 0.000 0.000 0.249 195 N C 0.520 176.010 175.510 -0.033 0.000 1.072 195 N CA 1.636 54.623 53.050 -0.104 0.000 0.710 195 N CB -1.091 37.330 38.487 -0.109 0.000 0.993 195 N HN 1.099 nan 8.380 nan 0.000 0.547 196 G N -2.918 105.893 108.800 0.018 0.000 2.179 196 G HA2 -0.304 3.657 3.960 0.000 0.000 0.260 196 G HA3 -0.304 3.657 3.960 0.000 0.000 0.260 196 G C -0.057 174.960 174.900 0.194 0.000 0.977 196 G CA 0.363 45.503 45.100 0.067 0.000 0.641 196 G HN 0.507 nan 8.290 nan 0.000 0.533 197 V N 1.863 121.862 119.914 0.141 0.000 2.495 197 V HA 0.512 4.632 4.120 0.000 0.000 0.298 197 V C 0.859 176.928 176.094 -0.042 0.000 1.031 197 V CA -0.917 61.420 62.300 0.061 0.000 0.871 197 V CB 1.774 33.592 31.823 -0.008 0.000 0.988 197 V HN 0.305 nan 8.190 nan 0.000 0.432 198 I N 4.488 124.932 120.570 -0.210 0.000 2.581 198 I HA 0.096 4.267 4.170 0.000 0.000 0.285 198 I C 1.192 177.196 176.117 -0.189 0.000 1.129 198 I CA 0.249 61.312 61.300 -0.394 0.000 1.397 198 I CB 0.580 38.298 38.000 -0.470 0.000 1.399 198 I HN 0.710 nan 8.210 nan 0.000 0.537 199 E N 4.702 124.814 120.200 -0.147 0.000 2.290 199 E HA 0.142 4.493 4.350 0.000 0.000 0.197 199 E C 0.111 176.668 176.600 -0.073 0.000 0.948 199 E CA 0.653 57.005 56.400 -0.080 0.000 0.895 199 E CB 0.663 30.340 29.700 -0.038 0.000 0.865 199 E HN 0.571 nan 8.360 nan 0.000 0.486 200 E N 0.406 120.553 120.200 -0.088 0.000 2.390 200 E HA 0.333 4.683 4.350 0.000 0.000 0.277 200 E C -0.445 176.098 176.600 -0.095 0.000 0.939 200 E CA -0.373 55.982 56.400 -0.076 0.000 0.769 200 E CB 2.204 31.868 29.700 -0.060 0.000 1.251 200 E HN 0.051 nan 8.360 nan 0.000 0.450 201 T N -1.987 112.530 114.554 -0.062 0.000 2.906 201 T HA 0.906 5.256 4.350 0.000 0.000 0.295 201 T C 0.059 174.769 174.700 0.018 0.000 1.075 201 T CA -0.634 61.443 62.100 -0.038 0.000 1.005 201 T CB 2.283 71.132 68.868 -0.031 0.000 1.136 201 T HN 0.565 nan 8.240 nan 0.000 0.498 202 G N -0.154 108.700 108.800 0.089 0.000 2.576 202 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 202 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 202 G C -1.948 173.094 174.900 0.236 0.000 1.442 202 G CA -0.655 44.555 45.100 0.184 0.000 0.792 202 G HN 0.981 nan 8.290 nan 0.000 0.491 203 V N 0.380 120.333 119.914 0.064 0.000 2.735 203 V HA 0.609 4.729 4.120 0.000 0.000 0.310 203 V C 1.260 176.990 176.094 -0.607 0.000 1.061 203 V CA 0.113 62.272 62.300 -0.234 0.000 0.913 203 V CB 1.462 33.159 31.823 -0.211 0.000 1.005 203 V HN 1.397 nan 8.190 nan 0.000 0.428 204 A N 3.023 125.221 122.820 -1.037 0.000 2.019 204 A HA -0.046 4.274 4.320 0.000 0.000 0.219 204 A C 2.172 179.437 177.584 -0.531 0.000 1.164 204 A CA 2.004 53.359 52.037 -1.137 0.000 0.644 204 A CB -0.443 18.034 19.000 -0.871 0.000 0.805 204 A HN 1.316 nan 8.150 nan 0.000 0.449 205 A N -0.447 122.068 122.820 -0.508 0.000 2.070 205 A HA 0.123 4.443 4.320 0.000 0.000 0.220 205 A C 2.228 179.665 177.584 -0.245 0.000 1.159 205 A CA 1.601 53.403 52.037 -0.393 0.000 0.656 205 A CB -1.164 17.513 19.000 -0.538 0.000 0.800 205 A HN 0.762 nan 8.150 nan 0.000 0.453 206 G N -0.811 107.863 108.800 -0.211 0.000 2.498 206 G HA2 0.114 4.075 3.960 0.000 0.000 0.219 206 G HA3 0.114 4.075 3.960 0.000 0.000 0.219 206 G C 0.515 175.391 174.900 -0.040 0.000 1.119 206 G CA 0.834 45.878 45.100 -0.094 0.000 0.766 206 G HN 0.320 nan 8.290 nan 0.000 0.552 207 V N 1.999 121.895 119.914 -0.031 0.000 2.299 207 V HA 0.273 4.394 4.120 0.000 0.000 0.255 207 V C 0.786 176.864 176.094 -0.027 0.000 1.100 207 V CA -0.292 62.015 62.300 0.012 0.000 0.938 207 V CB -0.117 31.768 31.823 0.104 0.000 1.139 207 V HN 0.428 nan 8.190 nan 0.000 0.490 208 L N 3.618 124.808 121.223 -0.055 0.000 4.001 208 L HA -0.360 3.980 4.340 0.000 0.000 0.413 208 L C 1.094 177.939 176.870 -0.041 0.000 1.185 208 L CA 0.855 55.655 54.840 -0.068 0.000 0.963 208 L CB -2.394 39.610 42.059 -0.092 0.000 1.976 208 L HN 0.884 nan 8.230 nan 0.000 0.939 209 N N -2.978 115.691 118.700 -0.052 0.000 2.921 209 N HA -0.229 4.511 4.740 0.000 0.000 0.205 209 N C 0.270 175.776 175.510 -0.007 0.000 0.945 209 N CA 1.500 54.520 53.050 -0.049 0.000 1.048 209 N CB -0.463 38.009 38.487 -0.025 0.000 0.981 209 N HN 0.653 nan 8.380 nan 0.000 0.590 210 H N -1.265 117.755 119.070 -0.082 0.000 3.137 210 H HA 0.145 4.701 4.556 0.000 0.000 0.336 210 H C -2.561 172.760 175.328 -0.011 0.000 1.055 210 H CA -1.267 54.753 56.048 -0.047 0.000 1.349 210 H CB 1.634 31.382 29.762 -0.023 0.000 1.939 210 H HN -0.213 nan 8.280 nan 0.000 0.487 211 P HA -0.035 nan 4.420 nan 0.000 0.228 211 P C 0.868 178.325 177.300 0.261 0.000 1.151 211 P CA 1.055 64.285 63.100 0.215 0.000 0.770 211 P CB 0.151 31.979 31.700 0.213 0.000 0.786 212 A N -0.307 122.731 122.820 0.364 0.000 2.132 212 A HA -0.044 4.276 4.320 0.000 0.000 0.213 212 A C 2.085 179.541 177.584 -0.214 0.000 1.154 212 A CA 0.538 52.439 52.037 -0.226 0.000 0.753 212 A CB -0.934 18.028 19.000 -0.063 0.000 0.826 212 A HN 0.061 nan 8.150 nan 0.000 0.469 213 N N 0.930 119.596 118.700 -0.056 0.000 2.149 213 N HA -0.136 4.604 4.740 0.000 0.000 0.188 213 N C 1.816 177.307 175.510 -0.032 0.000 1.019 213 N CA 1.533 54.539 53.050 -0.074 0.000 0.857 213 N CB -0.641 37.820 38.487 -0.042 0.000 0.997 213 N HN 0.474 nan 8.380 nan 0.000 0.426 214 G N 0.550 109.329 108.800 -0.035 0.000 2.432 214 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 214 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 214 G C 1.697 176.659 174.900 0.102 0.000 1.135 214 G CA 0.757 45.880 45.100 0.039 0.000 0.767 214 G HN 0.204 nan 8.290 nan 0.000 0.550 215 V N 1.469 121.332 119.914 -0.085 0.000 2.295 215 V HA -0.120 4.000 4.120 0.000 0.000 0.246 215 V C 3.294 179.339 176.094 -0.082 0.000 1.049 215 V CA 1.985 64.207 62.300 -0.131 0.000 1.024 215 V CB -0.928 30.682 31.823 -0.354 0.000 0.648 215 V HN 0.461 nan 8.190 nan 0.000 0.447 216 A N -0.687 122.085 122.820 -0.080 0.000 1.877 216 A HA -0.279 4.042 4.320 0.000 0.000 0.216 216 A C 1.974 179.552 177.584 -0.009 0.000 1.186 216 A CA 1.909 53.910 52.037 -0.059 0.000 0.620 216 A CB -0.998 17.959 19.000 -0.073 0.000 0.822 216 A HN 0.734 nan 8.150 nan 0.000 0.443 217 W N 0.496 121.721 121.300 -0.126 0.000 2.318 217 W HA -0.221 4.439 4.660 0.000 0.000 0.313 217 W C 1.714 178.150 176.519 -0.138 0.000 1.221 217 W CA 2.044 59.327 57.345 -0.104 0.000 1.266 217 W CB -0.360 29.058 29.460 -0.071 0.000 1.150 217 W HN 0.301 nan 8.180 nan 0.000 0.496 218 L N 1.779 122.983 121.223 -0.032 0.000 2.017 218 L HA -0.057 4.284 4.340 0.000 0.000 0.208 218 L C 2.526 179.101 176.870 -0.490 0.000 1.073 218 L CA 2.895 57.507 54.840 -0.380 0.000 0.745 218 L CB -1.576 40.404 42.059 -0.133 0.000 0.894 218 L HN 0.093 nan 8.230 nan 0.000 0.432 219 A N -0.250 122.388 122.820 -0.303 0.000 1.917 219 A HA -0.261 4.059 4.320 0.000 0.000 0.219 219 A C 2.071 179.482 177.584 -0.289 0.000 1.182 219 A CA 2.088 53.966 52.037 -0.266 0.000 0.633 219 A CB -0.875 18.025 19.000 -0.166 0.000 0.819 219 A HN 0.647 nan 8.150 nan 0.000 0.448 220 N N -0.108 118.408 118.700 -0.306 0.000 2.244 220 N HA -0.094 4.646 4.740 0.000 0.000 0.183 220 N C 1.512 176.788 175.510 -0.389 0.000 1.016 220 N CA 1.119 53.990 53.050 -0.298 0.000 0.866 220 N CB -0.237 38.101 38.487 -0.248 0.000 0.980 220 N HN 0.371 nan 8.380 nan 0.000 0.430 221 K N 0.933 120.966 120.400 -0.612 0.000 2.097 221 K HA 0.053 4.373 4.320 0.000 0.000 0.205 221 K C 1.993 178.369 176.600 -0.372 0.000 1.050 221 K CA 0.498 56.417 56.287 -0.615 0.000 0.938 221 K CB -0.307 31.579 32.500 -1.024 0.000 0.718 221 K HN 0.269 nan 8.250 nan 0.000 0.442 222 L N 0.248 121.223 121.223 -0.413 0.000 2.418 222 L HA 0.038 4.378 4.340 0.000 0.000 0.218 222 L C 2.396 179.222 176.870 -0.074 0.000 1.125 222 L CA 0.344 55.051 54.840 -0.221 0.000 0.835 222 L CB -0.465 41.375 42.059 -0.365 0.000 0.953 222 L HN 0.016 nan 8.230 nan 0.000 0.454 223 A N 1.405 124.136 122.820 -0.149 0.000 1.892 223 A HA -0.152 4.168 4.320 0.000 0.000 0.218 223 A C -0.054 177.454 177.584 -0.127 0.000 1.188 223 A CA 1.788 53.751 52.037 -0.123 0.000 0.631 223 A CB -1.820 17.098 19.000 -0.136 0.000 0.822 223 A HN 0.278 nan 8.150 nan 0.000 0.447 224 P HA -0.122 nan 4.420 nan 0.000 0.222 224 P C 0.289 177.359 177.300 -0.384 0.000 1.147 224 P CA 0.938 63.841 63.100 -0.328 0.000 0.790 224 P CB -0.197 31.215 31.700 -0.480 0.000 0.780 225 Y N -1.188 119.061 120.300 -0.086 0.000 2.471 225 Y HA 0.118 4.668 4.550 0.000 0.000 0.286 225 Y C 0.672 176.544 175.900 -0.047 0.000 1.188 225 Y CA -0.198 57.868 58.100 -0.056 0.000 1.286 225 Y CB -0.905 37.523 38.460 -0.053 0.000 1.072 225 Y HN -0.063 nan 8.280 nan 0.000 0.517 226 D N 0.353 120.771 120.400 0.030 0.000 2.699 226 D HA -0.166 4.474 4.640 0.000 0.000 0.239 226 D C -1.155 175.159 176.300 0.024 0.000 1.136 226 D CA 0.393 54.399 54.000 0.011 0.000 0.668 226 D CB -1.061 39.746 40.800 0.011 0.000 1.060 226 D HN 0.059 nan 8.370 nan 0.000 0.429 227 V N 1.052 120.976 119.914 0.017 0.000 2.680 227 V HA 0.615 4.735 4.120 0.000 0.000 0.309 227 V C 0.424 176.485 176.094 -0.056 0.000 1.052 227 V CA -0.616 61.680 62.300 -0.006 0.000 0.908 227 V CB 1.995 33.816 31.823 -0.003 0.000 1.001 227 V HN 0.326 nan 8.190 nan 0.000 0.431 228 Q N 3.598 123.369 119.800 -0.049 0.000 2.484 228 Q HA 0.756 5.097 4.340 0.000 0.000 0.285 228 Q C -1.513 174.452 176.000 -0.057 0.000 1.097 228 Q CA -1.035 54.727 55.803 -0.070 0.000 0.802 228 Q CB 2.418 31.131 28.738 -0.043 0.000 1.444 228 Q HN 0.582 nan 8.270 nan 0.000 0.429 229 L N 2.064 123.243 121.223 -0.072 0.000 2.360 229 L HA 0.282 4.622 4.340 0.000 0.000 0.276 229 L C 0.177 177.060 176.870 0.021 0.000 1.121 229 L CA -0.439 54.393 54.840 -0.013 0.000 0.845 229 L CB 0.362 42.400 42.059 -0.034 0.000 1.143 229 L HN 0.557 nan 8.230 nan 0.000 0.452 230 E N 2.174 122.407 120.200 0.054 0.000 2.283 230 E HA 0.418 4.769 4.350 0.000 0.000 0.271 230 E C -0.153 176.468 176.600 0.034 0.000 1.031 230 E CA -0.672 55.749 56.400 0.035 0.000 0.868 230 E CB 1.715 31.436 29.700 0.035 0.000 1.094 230 E HN 0.626 nan 8.360 nan 0.000 0.401 231 A N 0.666 123.499 122.820 0.023 0.000 2.565 231 A HA 0.357 4.678 4.320 0.000 0.000 0.237 231 A C 1.274 178.869 177.584 0.019 0.000 1.053 231 A CA 1.032 53.082 52.037 0.022 0.000 0.755 231 A CB -0.505 18.504 19.000 0.016 0.000 0.980 231 A HN 0.816 nan 8.150 nan 0.000 0.506 232 G N 1.020 109.835 108.800 0.024 0.000 2.217 232 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 232 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 232 G C 0.334 175.238 174.900 0.006 0.000 0.990 232 G CA 0.506 45.612 45.100 0.010 0.000 0.627 232 G HN 0.957 nan 8.290 nan 0.000 0.522 233 Q N -0.146 119.673 119.800 0.031 0.000 2.394 233 Q HA 0.553 4.893 4.340 0.000 0.000 0.248 233 Q C 0.139 176.188 176.000 0.081 0.000 0.992 233 Q CA 0.160 55.992 55.803 0.047 0.000 0.888 233 Q CB 1.013 29.805 28.738 0.090 0.000 1.257 233 Q HN 0.491 nan 8.270 nan 0.000 0.462 234 I N 3.029 123.659 120.570 0.099 0.000 2.339 234 I HA 0.236 4.406 4.170 0.000 0.000 0.290 234 I C -0.615 175.626 176.117 0.206 0.000 0.994 234 I CA -0.503 60.892 61.300 0.159 0.000 1.191 234 I CB 0.992 39.107 38.000 0.191 0.000 1.343 234 I HN 0.333 nan 8.210 nan 0.000 0.458 235 I N 7.416 128.124 120.570 0.230 0.000 2.355 235 I HA 0.291 4.461 4.170 0.000 0.000 0.288 235 I C -0.340 175.941 176.117 0.273 0.000 0.999 235 I CA -0.766 60.677 61.300 0.239 0.000 1.163 235 I CB 1.209 39.324 38.000 0.191 0.000 1.316 235 I HN 0.327 nan 8.210 nan 0.000 0.454 236 L N 5.423 126.777 121.223 0.219 0.000 2.278 236 L HA 0.386 4.726 4.340 0.000 0.000 0.287 236 L C 1.494 178.486 176.870 0.203 0.000 1.072 236 L CA 0.414 55.375 54.840 0.201 0.000 0.819 236 L CB 1.254 43.385 42.059 0.119 0.000 1.176 236 L HN 0.772 nan 8.230 nan 0.000 0.435 237 G N 1.881 110.836 108.800 0.258 0.000 2.650 237 G HA2 0.432 4.392 3.960 0.000 0.000 0.214 237 G HA3 0.432 4.392 3.960 0.000 0.000 0.214 237 G C 0.594 175.580 174.900 0.144 0.000 1.136 237 G CA 0.639 45.860 45.100 0.201 0.000 0.789 237 G HN 0.977 nan 8.290 nan 0.000 0.536 238 G N -1.492 107.393 108.800 0.142 0.000 2.335 238 G HA2 0.309 4.269 3.960 0.000 0.000 0.592 238 G HA3 0.309 4.269 3.960 0.000 0.000 0.592 238 G C -0.765 174.201 174.900 0.111 0.000 1.442 238 G CA -0.031 45.125 45.100 0.094 0.000 0.976 238 G HN 0.670 nan 8.290 nan 0.000 0.652 239 S N -0.746 114.978 115.700 0.041 0.000 2.525 239 S HA 0.657 5.127 4.470 0.000 0.000 0.278 239 S C 1.163 175.793 174.600 0.050 0.000 1.234 239 S CA -0.123 58.053 58.200 -0.039 0.000 1.058 239 S CB 0.192 63.340 63.200 -0.088 0.000 0.983 239 S HN 1.196 nan 8.310 nan 0.000 0.495 240 F N 2.156 122.098 119.950 -0.014 0.000 2.797 240 F HA 0.303 4.830 4.527 0.000 0.000 0.302 240 F C 0.981 176.752 175.800 -0.048 0.000 1.130 240 F CA -0.587 57.392 58.000 -0.036 0.000 1.387 240 F CB -0.668 38.308 39.000 -0.040 0.000 1.107 240 F HN 0.456 nan 8.300 nan 0.000 0.577 241 T N -1.878 112.628 114.554 -0.080 0.000 2.906 241 T HA 0.513 4.863 4.350 0.000 0.000 0.295 241 T C -0.348 174.312 174.700 -0.067 0.000 1.075 241 T CA -1.119 60.938 62.100 -0.073 0.000 1.005 241 T CB 2.012 70.803 68.868 -0.128 0.000 1.136 241 T HN 0.124 nan 8.240 nan 0.000 0.498 242 R N 1.575 122.046 120.500 -0.049 0.000 2.679 242 R HA 0.329 4.669 4.340 0.000 0.000 0.268 242 R C -2.373 173.891 176.300 -0.059 0.000 1.044 242 R CA -1.168 54.904 56.100 -0.047 0.000 1.105 242 R CB -0.142 30.137 30.300 -0.035 0.000 0.989 242 R HN 0.462 nan 8.270 nan 0.000 0.447 243 P HA 0.029 nan 4.420 nan 0.000 0.271 243 P C -0.937 176.330 177.300 -0.053 0.000 1.218 243 P CA -0.105 62.950 63.100 -0.076 0.000 0.780 243 P CB 0.700 32.351 31.700 -0.081 0.000 0.901 244 V N 5.116 125.003 119.914 -0.046 0.000 2.487 244 V HA 0.318 4.438 4.120 0.000 0.000 0.298 244 V C -2.229 173.871 176.094 0.009 0.000 1.028 244 V CA -2.217 60.094 62.300 0.018 0.000 0.860 244 V CB 1.683 33.578 31.823 0.120 0.000 0.991 244 V HN 0.486 nan 8.190 nan 0.000 0.427 245 P HA 0.149 nan 4.420 nan 0.000 0.264 245 P C -0.681 176.619 177.300 -0.001 0.000 1.183 245 P CA 0.349 63.423 63.100 -0.044 0.000 0.763 245 P CB 0.513 32.191 31.700 -0.036 0.000 0.807 246 A N 4.182 126.884 122.820 -0.197 0.000 2.304 246 A HA 0.706 5.026 4.320 0.000 0.000 0.323 246 A C -0.148 177.212 177.584 -0.373 0.000 1.195 246 A CA -0.440 51.366 52.037 -0.386 0.000 0.826 246 A CB 0.622 18.841 19.000 -1.302 0.000 1.184 246 A HN 0.424 nan 8.150 nan 0.000 0.496 247 R N 0.963 121.333 120.500 -0.217 0.000 2.807 247 R HA 0.455 4.796 4.340 0.000 0.000 0.276 247 R C -0.428 175.875 176.300 0.006 0.000 0.979 247 R CA -0.858 55.187 56.100 -0.091 0.000 0.928 247 R CB 1.343 31.617 30.300 -0.044 0.000 1.191 247 R HN 0.762 nan 8.270 nan 0.000 0.471 248 K N 0.723 121.162 120.400 0.066 0.000 2.491 248 K HA 0.125 4.445 4.320 0.000 0.000 0.279 248 K C 0.522 177.183 176.600 0.101 0.000 1.026 248 K CA 1.665 58.029 56.287 0.128 0.000 1.070 248 K CB 0.009 32.568 32.500 0.099 0.000 0.887 248 K HN 0.767 nan 8.250 nan 0.000 0.481 249 G N 3.150 112.031 108.800 0.135 0.000 2.213 249 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 249 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 249 G C -0.457 174.494 174.900 0.085 0.000 0.992 249 G CA 0.026 45.180 45.100 0.090 0.000 0.632 249 G HN 0.698 nan 8.290 nan 0.000 0.511 250 D N 1.601 122.071 120.400 0.117 0.000 2.389 250 D HA 0.510 5.150 4.640 0.000 0.000 0.247 250 D C 0.331 176.713 176.300 0.137 0.000 1.128 250 D CA 0.784 54.810 54.000 0.043 0.000 0.884 250 D CB 1.139 41.932 40.800 -0.012 0.000 1.194 250 D HN 0.094 nan 8.370 nan 0.000 0.441 251 T N 2.684 117.230 114.554 -0.014 0.000 2.771 251 T HA 0.410 4.761 4.350 0.000 0.000 0.281 251 T C -0.190 174.472 174.700 -0.063 0.000 0.982 251 T CA -0.441 61.698 62.100 0.064 0.000 0.978 251 T CB 0.287 69.180 68.868 0.043 0.000 0.930 251 T HN 0.068 nan 8.240 nan 0.000 0.447 252 F N 1.898 121.945 119.950 0.161 0.000 2.450 252 F HA 0.500 5.027 4.527 0.001 0.000 0.332 252 F C 0.531 176.438 175.800 0.178 0.000 1.093 252 F CA -0.741 57.356 58.000 0.162 0.000 1.003 252 F CB 1.374 40.464 39.000 0.151 0.000 1.151 252 F HN 0.586 nan 8.300 nan 0.000 0.474 253 H N 1.437 120.668 119.070 0.268 0.000 3.018 253 H HA 0.635 5.191 4.556 0.001 0.000 0.334 253 H C -1.773 173.721 175.328 0.275 0.000 0.983 253 H CA -0.561 55.602 56.048 0.191 0.000 1.363 253 H CB 1.387 31.163 29.762 0.024 0.000 1.668 253 H HN 0.371 nan 8.280 nan 0.000 0.513 254 V N 4.881 124.844 119.914 0.081 0.000 2.378 254 V HA 0.176 4.296 4.120 0.000 0.000 0.288 254 V C -0.368 175.811 176.094 0.143 0.000 1.016 254 V CA -0.748 61.635 62.300 0.138 0.000 0.840 254 V CB 1.336 33.195 31.823 0.060 0.000 0.994 254 V HN 0.780 nan 8.190 nan 0.000 0.431 255 D N 3.476 124.013 120.400 0.229 0.000 2.373 255 D HA 0.271 4.911 4.640 0.000 0.000 0.227 255 D C -0.173 176.234 176.300 0.179 0.000 1.091 255 D CA -0.250 53.916 54.000 0.275 0.000 0.840 255 D CB 0.939 41.966 40.800 0.379 0.000 1.060 255 D HN 0.542 nan 8.370 nan 0.000 0.502 256 Y N 2.871 123.252 120.300 0.134 0.000 2.583 256 Y HA 0.282 4.832 4.550 0.001 0.000 0.294 256 Y C 1.894 177.867 175.900 0.122 0.000 1.170 256 Y CA 0.019 58.203 58.100 0.141 0.000 1.265 256 Y CB 0.450 38.986 38.460 0.127 0.000 1.119 256 Y HN 0.690 nan 8.280 nan 0.000 0.522 257 G N 2.131 111.074 108.800 0.239 0.000 2.591 257 G HA2 -0.507 3.454 3.960 0.000 0.000 0.298 257 G HA3 -0.507 3.454 3.960 0.000 0.000 0.298 257 G C 0.985 175.974 174.900 0.148 0.000 1.195 257 G CA 0.685 45.887 45.100 0.170 0.000 0.989 257 G HN 0.553 nan 8.290 nan 0.000 0.551 258 N N 0.640 119.412 118.700 0.121 0.000 2.571 258 N HA 0.084 4.825 4.740 0.000 0.000 0.189 258 N C 1.647 177.208 175.510 0.085 0.000 1.154 258 N CA 1.749 54.853 53.050 0.091 0.000 0.907 258 N CB -0.061 38.468 38.487 0.071 0.000 0.977 258 N HN 0.443 nan 8.380 nan 0.000 0.449 259 M N -0.268 119.401 119.600 0.116 0.000 2.431 259 M HA 0.296 4.776 4.480 0.000 0.000 0.237 259 M C 0.854 177.177 176.300 0.038 0.000 1.130 259 M CA 0.280 55.620 55.300 0.068 0.000 1.002 259 M CB -0.770 31.875 32.600 0.076 0.000 1.524 259 M HN 0.349 nan 8.290 nan 0.000 0.482 260 G N 1.078 109.936 108.800 0.096 0.000 2.615 260 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 260 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 260 G C -0.426 174.559 174.900 0.143 0.000 1.339 260 G CA -0.208 44.940 45.100 0.080 0.000 0.884 260 G HN 0.644 nan 8.290 nan 0.000 0.559 261 S N -1.408 114.342 115.700 0.082 0.000 2.618 261 S HA 0.844 5.315 4.470 0.000 0.000 0.277 261 S C -0.705 173.881 174.600 -0.023 0.000 1.138 261 S CA -0.506 57.736 58.200 0.071 0.000 0.844 261 S CB 2.284 65.469 63.200 -0.025 0.000 1.127 261 S HN 1.291 nan 8.310 nan 0.000 0.474 262 I N 1.900 122.444 120.570 -0.043 0.000 2.582 262 I HA 0.631 4.801 4.170 0.000 0.000 0.292 262 I C -0.348 175.695 176.117 -0.125 0.000 1.066 262 I CA -0.586 60.686 61.300 -0.047 0.000 1.053 262 I CB 2.491 40.515 38.000 0.039 0.000 1.241 262 I HN 0.939 nan 8.210 nan 0.000 0.421 263 S N 4.088 119.748 115.700 -0.066 0.000 2.627 263 S HA 0.925 5.395 4.470 0.000 0.000 0.283 263 S C -0.679 173.953 174.600 0.052 0.000 1.127 263 S CA -0.697 57.507 58.200 0.006 0.000 0.863 263 S CB 2.171 65.395 63.200 0.040 0.000 1.121 263 S HN 1.009 nan 8.310 nan 0.000 0.479 264 C N -0.020 119.343 119.300 0.106 0.000 3.306 264 C HA 0.873 5.333 4.460 0.000 0.000 0.335 264 C C -1.174 173.876 174.990 0.100 0.000 1.382 264 C CA -0.840 58.198 59.018 0.033 0.000 1.254 264 C CB 0.869 28.547 27.740 -0.103 0.000 1.555 264 C HN 1.331 nan 8.230 nan 0.000 0.463 265 R N 0.510 121.005 120.500 -0.008 0.000 2.628 265 R HA 0.707 5.048 4.340 0.000 0.000 0.288 265 R C -1.889 174.373 176.300 -0.064 0.000 0.980 265 R CA -0.538 55.607 56.100 0.075 0.000 0.891 265 R CB 1.261 31.601 30.300 0.068 0.000 1.188 265 R HN 0.732 nan 8.270 nan 0.000 0.450 266 F N 4.513 124.520 119.950 0.096 0.000 2.411 266 F HA 0.284 4.811 4.527 0.001 0.000 0.350 266 F C 0.636 176.470 175.800 0.057 0.000 1.114 266 F CA -0.199 57.844 58.000 0.071 0.000 1.135 266 F CB 1.532 40.593 39.000 0.103 0.000 1.120 266 F HN 0.244 nan 8.300 nan 0.000 0.495 267 V N 0.000 120.004 119.914 0.150 0.000 2.409 267 V HA 0.000 4.120 4.120 0.000 0.000 0.244 267 V CA 0.000 62.362 62.300 0.104 0.000 1.235 267 V CB 0.000 31.854 31.823 0.051 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556