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 3hy4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAAAVSSAK RSLRGELKQR LRXMSAEERL RQSRVLSQKV IAHSEYQKSK DATA SEQUENCE RISIFLSMQD EIETEEIIKD IFQRGKICFI PRYRFQSNHM DMVRIESPEE DATA SEQUENCE ISLLPKTSWN IPQPGEGDVR EEALSTGGLD LIFMPGLGFD KHGNRLGRGK DATA SEQUENCE GYYDAYLKRC LQHQEVKPYT LALAFKEQIC LQVPVNXXDM KVDEVLYE 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 0.388 123.203 122.820 -0.007 0.000 1.968 2 A HA 0.321 4.637 4.320 -0.007 0.000 0.217 2 A C 2.011 179.590 177.584 -0.009 0.000 1.169 2 A CA 2.161 54.193 52.037 -0.008 0.000 0.638 2 A CB -0.627 18.369 19.000 -0.008 0.000 0.812 2 A HN 0.524 nan 8.150 nan 0.000 0.446 3 A N -0.007 122.808 122.820 -0.009 0.000 1.930 3 A HA 0.220 4.536 4.320 -0.007 0.000 0.217 3 A C 2.459 180.037 177.584 -0.009 0.000 1.175 3 A CA 1.796 53.828 52.037 -0.010 0.000 0.627 3 A CB -0.889 18.105 19.000 -0.009 0.000 0.815 3 A HN 0.932 nan 8.150 nan 0.000 0.443 4 A N 0.136 122.952 122.820 -0.008 0.000 1.858 4 A HA 0.119 4.435 4.320 -0.007 0.000 0.216 4 A C 2.511 180.091 177.584 -0.007 0.000 1.190 4 A CA 2.199 54.232 52.037 -0.006 0.000 0.617 4 A CB -1.141 17.856 19.000 -0.005 0.000 0.827 4 A HN 1.121 nan 8.150 nan 0.000 0.443 5 A N -0.749 122.066 122.820 -0.008 0.000 2.019 5 A HA 0.034 4.350 4.320 -0.007 0.000 0.219 5 A C 2.176 179.753 177.584 -0.011 0.000 1.164 5 A CA 1.748 53.780 52.037 -0.008 0.000 0.644 5 A CB -0.753 18.242 19.000 -0.009 0.000 0.805 5 A HN 0.392 nan 8.150 nan 0.000 0.449 6 V N -0.424 119.482 119.914 -0.012 0.000 2.379 6 V HA -0.171 3.946 4.120 -0.007 0.000 0.245 6 V C 2.688 178.774 176.094 -0.015 0.000 1.044 6 V CA 2.231 64.523 62.300 -0.014 0.000 1.036 6 V CB -0.654 31.160 31.823 -0.015 0.000 0.664 6 V HN 0.549 nan 8.190 nan 0.000 0.453 7 S N -0.479 115.213 115.700 -0.012 0.000 2.406 7 S HA -0.167 4.299 4.470 -0.007 0.000 0.228 7 S C 2.197 176.791 174.600 -0.009 0.000 1.020 7 S CA 1.472 59.666 58.200 -0.011 0.000 0.965 7 S CB -0.256 62.939 63.200 -0.008 0.000 0.798 7 S HN 0.570 nan 8.310 nan 0.000 0.488 8 S N 1.780 117.475 115.700 -0.008 0.000 2.348 8 S HA -0.104 4.362 4.470 -0.007 0.000 0.221 8 S C 2.186 176.780 174.600 -0.009 0.000 1.033 8 S CA 1.253 59.448 58.200 -0.007 0.000 1.010 8 S CB -0.594 62.602 63.200 -0.006 0.000 0.891 8 S HN 0.544 nan 8.310 nan 0.000 0.442 9 A N 1.747 124.560 122.820 -0.012 0.000 1.873 9 A HA -0.204 4.112 4.320 -0.007 0.000 0.218 9 A C 2.108 179.682 177.584 -0.018 0.000 1.193 9 A CA 2.027 54.055 52.037 -0.015 0.000 0.629 9 A CB -0.781 18.209 19.000 -0.017 0.000 0.826 9 A HN 0.658 nan 8.150 nan 0.000 0.447 10 K N -0.979 119.409 120.400 -0.020 0.000 2.009 10 K HA -0.210 4.106 4.320 -0.007 0.000 0.210 10 K C 2.431 179.019 176.600 -0.019 0.000 1.049 10 K CA 1.594 57.865 56.287 -0.025 0.000 0.929 10 K CB -0.294 32.191 32.500 -0.026 0.000 0.714 10 K HN 0.503 nan 8.250 nan 0.000 0.440 11 R N 1.170 121.663 120.500 -0.011 0.000 2.097 11 R HA -0.170 4.166 4.340 -0.007 0.000 0.236 11 R C 2.360 178.656 176.300 -0.006 0.000 1.135 11 R CA 2.202 58.299 56.100 -0.005 0.000 0.934 11 R CB -0.258 30.041 30.300 -0.001 0.000 0.846 11 R HN 0.084 nan 8.270 nan 0.000 0.431 12 S N 1.157 116.853 115.700 -0.007 0.000 2.359 12 S HA -0.201 4.265 4.470 -0.007 0.000 0.222 12 S C 1.812 176.406 174.600 -0.010 0.000 1.038 12 S CA 1.471 59.667 58.200 -0.007 0.000 1.051 12 S CB -0.497 62.698 63.200 -0.008 0.000 0.944 12 S HN 0.305 nan 8.310 nan 0.000 0.433 13 L N 2.078 123.292 121.223 -0.015 0.000 2.079 13 L HA -0.094 4.242 4.340 -0.007 0.000 0.210 13 L C 2.292 179.150 176.870 -0.020 0.000 1.081 13 L CA 1.642 56.470 54.840 -0.019 0.000 0.752 13 L CB -0.514 41.529 42.059 -0.028 0.000 0.896 13 L HN 0.181 nan 8.230 nan 0.000 0.433 14 R N -0.981 119.507 120.500 -0.019 0.000 2.073 14 R HA -0.098 4.238 4.340 -0.007 0.000 0.234 14 R C 2.181 178.480 176.300 -0.002 0.000 1.134 14 R CA 1.166 57.259 56.100 -0.013 0.000 0.952 14 R CB -1.039 29.258 30.300 -0.005 0.000 0.850 14 R HN 0.556 nan 8.270 nan 0.000 0.433 15 G N 1.277 110.077 108.800 -0.001 0.000 2.511 15 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.216 15 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.216 15 G C 1.252 176.152 174.900 -0.001 0.000 1.218 15 G CA 0.881 45.981 45.100 0.001 0.000 0.788 15 G HN 0.402 nan 8.290 nan 0.000 0.560 16 E N 0.044 120.242 120.200 -0.003 0.000 2.086 16 E HA -0.178 4.168 4.350 -0.007 0.000 0.200 16 E C 2.605 179.205 176.600 -0.001 0.000 1.012 16 E CA 1.157 57.555 56.400 -0.004 0.000 0.812 16 E CB -0.258 29.439 29.700 -0.005 0.000 0.743 16 E HN 0.465 nan 8.360 nan 0.000 0.453 17 L N 0.420 121.642 121.223 -0.001 0.000 2.017 17 L HA -0.215 4.121 4.340 -0.007 0.000 0.208 17 L C 2.659 179.539 176.870 0.016 0.000 1.073 17 L CA 1.574 56.418 54.840 0.006 0.000 0.745 17 L CB -0.327 41.730 42.059 -0.003 0.000 0.894 17 L HN 0.095 nan 8.230 nan 0.000 0.432 18 K N -0.429 119.980 120.400 0.015 0.000 2.209 18 K HA -0.198 4.118 4.320 -0.007 0.000 0.204 18 K C 2.396 179.001 176.600 0.009 0.000 1.048 18 K CA 1.434 57.733 56.287 0.021 0.000 0.940 18 K CB -0.314 32.199 32.500 0.022 0.000 0.729 18 K HN 0.450 nan 8.250 nan 0.000 0.451 19 Q N 1.958 121.759 119.800 0.002 0.000 1.941 19 Q HA -0.144 4.193 4.340 -0.007 0.000 0.201 19 Q C 2.039 178.033 176.000 -0.010 0.000 0.982 19 Q CA 1.489 57.289 55.803 -0.005 0.000 0.839 19 Q CB -0.765 27.970 28.738 -0.006 0.000 0.904 19 Q HN 0.334 nan 8.270 nan 0.000 0.427 20 R N -0.134 120.361 120.500 -0.009 0.000 2.133 20 R HA -0.094 4.242 4.340 -0.007 0.000 0.247 20 R C 2.354 178.636 176.300 -0.031 0.000 1.151 20 R CA 1.432 57.522 56.100 -0.016 0.000 0.971 20 R CB -0.815 29.481 30.300 -0.007 0.000 0.866 20 R HN 0.510 nan 8.270 nan 0.000 0.447 21 L N 0.408 121.623 121.223 -0.014 0.000 1.848 21 L HA -0.090 4.246 4.340 -0.007 0.000 0.225 21 L C 2.006 178.851 176.870 -0.041 0.000 1.106 21 L CA 1.115 55.940 54.840 -0.026 0.000 0.906 21 L CB -0.856 41.226 42.059 0.038 0.000 0.914 21 L HN 0.246 nan 8.230 nan 0.000 0.476 25 S N 1.698 117.350 115.700 -0.080 0.000 2.560 25 S HA 0.601 5.067 4.470 -0.007 0.000 0.276 25 S C 1.557 176.128 174.600 -0.049 0.000 1.350 25 S CA 0.280 58.449 58.200 -0.051 0.000 1.024 25 S CB 0.804 63.982 63.200 -0.037 0.000 0.864 25 S HN 2.383 nan 8.310 nan 0.000 0.536 26 A N 1.478 124.284 122.820 -0.023 0.000 1.933 26 A HA -0.140 4.176 4.320 -0.007 0.000 0.218 26 A C 2.228 179.813 177.584 0.001 0.000 1.175 26 A CA 1.574 53.608 52.037 -0.005 0.000 0.628 26 A CB -1.129 17.875 19.000 0.007 0.000 0.814 26 A HN 1.037 nan 8.150 nan 0.000 0.444 27 E N -0.053 120.145 120.200 -0.004 0.000 2.072 27 E HA -0.241 4.105 4.350 -0.007 0.000 0.191 27 E C 1.831 178.433 176.600 0.002 0.000 0.985 27 E CA 1.357 57.759 56.400 0.003 0.000 0.801 27 E CB -0.392 29.308 29.700 0.000 0.000 0.750 27 E HN 0.600 nan 8.360 nan 0.000 0.452 28 E N 1.952 122.140 120.200 -0.019 0.000 2.038 28 E HA -0.239 4.107 4.350 -0.007 0.000 0.195 28 E C 2.287 178.873 176.600 -0.024 0.000 1.000 28 E CA 1.480 57.862 56.400 -0.030 0.000 0.803 28 E CB -0.270 29.389 29.700 -0.068 0.000 0.750 28 E HN 0.117 nan 8.360 nan 0.000 0.448 29 R N 0.421 120.882 120.500 -0.066 0.000 2.140 29 R HA -0.191 4.145 4.340 -0.007 0.000 0.250 29 R C 2.369 178.766 176.300 0.162 0.000 1.150 29 R CA 1.951 58.047 56.100 -0.005 0.000 0.966 29 R CB -0.819 29.484 30.300 0.005 0.000 0.869 29 R HN 0.416 nan 8.270 nan 0.000 0.445 30 L N -0.192 121.085 121.223 0.090 0.000 2.072 30 L HA -0.075 4.261 4.340 -0.007 0.000 0.205 30 L C 2.941 179.858 176.870 0.077 0.000 1.079 30 L CA 1.270 56.160 54.840 0.083 0.000 0.752 30 L CB -0.519 41.569 42.059 0.048 0.000 0.906 30 L HN 0.215 nan 8.230 nan 0.000 0.436 31 R N 0.432 120.970 120.500 0.063 0.000 2.097 31 R HA -0.270 4.066 4.340 -0.007 0.000 0.236 31 R C 2.303 178.652 176.300 0.081 0.000 1.135 31 R CA 2.181 58.315 56.100 0.055 0.000 0.934 31 R CB -0.329 29.996 30.300 0.041 0.000 0.846 31 R HN 0.328 nan 8.270 nan 0.000 0.431 32 Q N -0.202 119.675 119.800 0.130 0.000 2.181 32 Q HA -0.123 4.213 4.340 -0.007 0.000 0.205 32 Q C 2.028 178.118 176.000 0.151 0.000 0.980 32 Q CA 2.152 58.064 55.803 0.183 0.000 0.862 32 Q CB 0.123 29.062 28.738 0.335 0.000 0.905 32 Q HN 0.371 nan 8.270 nan 0.000 0.429 33 S N -0.155 115.635 115.700 0.151 0.000 2.368 33 S HA -0.115 4.351 4.470 -0.007 0.000 0.224 33 S C 1.688 176.292 174.600 0.006 0.000 1.029 33 S CA 0.869 59.102 58.200 0.056 0.000 0.988 33 S CB -0.184 63.054 63.200 0.064 0.000 0.838 33 S HN 0.334 nan 8.310 nan 0.000 0.462 34 R N 0.762 121.275 120.500 0.022 0.000 2.152 34 R HA -0.062 4.274 4.340 -0.007 0.000 0.232 34 R C 1.850 178.146 176.300 -0.006 0.000 1.117 34 R CA 1.009 57.109 56.100 0.001 0.000 0.981 34 R CB -0.191 30.116 30.300 0.012 0.000 0.870 34 R HN 0.268 nan 8.270 nan 0.000 0.451 35 V N 0.402 120.322 119.914 0.010 0.000 2.379 35 V HA -0.175 3.941 4.120 -0.007 0.000 0.243 35 V C 2.049 178.134 176.094 -0.015 0.000 1.035 35 V CA 1.129 63.432 62.300 0.005 0.000 1.035 35 V CB -0.306 31.532 31.823 0.026 0.000 0.673 35 V HN 0.203 nan 8.190 nan 0.000 0.457 36 L N 0.211 121.422 121.223 -0.019 0.000 2.079 36 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 36 L C 2.631 179.446 176.870 -0.090 0.000 1.081 36 L CA 1.831 56.641 54.840 -0.050 0.000 0.752 36 L CB -0.825 41.196 42.059 -0.063 0.000 0.896 36 L HN 0.236 nan 8.230 nan 0.000 0.433 37 S N -0.995 114.642 115.700 -0.105 0.000 2.359 37 S HA -0.239 4.227 4.470 -0.007 0.000 0.223 37 S C 1.946 176.473 174.600 -0.122 0.000 1.039 37 S CA 1.252 59.362 58.200 -0.149 0.000 1.042 37 S CB -0.258 62.868 63.200 -0.123 0.000 0.915 37 S HN 0.462 nan 8.310 nan 0.000 0.439 38 Q N 1.097 120.856 119.800 -0.069 0.000 2.084 38 Q HA -0.057 4.279 4.340 -0.007 0.000 0.202 38 Q C 2.090 178.073 176.000 -0.027 0.000 0.978 38 Q CA 1.252 57.030 55.803 -0.041 0.000 0.844 38 Q CB -0.442 28.284 28.738 -0.021 0.000 0.898 38 Q HN 0.530 nan 8.270 nan 0.000 0.426 39 K N 0.061 120.447 120.400 -0.024 0.000 2.103 39 K HA -0.095 4.221 4.320 -0.007 0.000 0.207 39 K C 2.212 178.836 176.600 0.041 0.000 1.048 39 K CA 1.148 57.439 56.287 0.007 0.000 0.930 39 K CB -0.065 32.432 32.500 -0.005 0.000 0.716 39 K HN -0.020 nan 8.250 nan 0.000 0.444 40 V N 1.781 121.674 119.914 -0.035 0.000 2.270 40 V HA -0.239 3.877 4.120 -0.007 0.000 0.245 40 V C 2.124 178.157 176.094 -0.101 0.000 1.043 40 V CA 1.426 63.678 62.300 -0.079 0.000 1.014 40 V CB -0.389 31.280 31.823 -0.256 0.000 0.645 40 V HN 0.270 nan 8.190 nan 0.000 0.447 41 I N 0.839 121.316 120.570 -0.155 0.000 2.423 41 I HA -0.192 3.974 4.170 -0.007 0.000 0.254 41 I C 2.236 178.443 176.117 0.149 0.000 1.151 41 I CA 2.007 63.291 61.300 -0.027 0.000 1.421 41 I CB -1.606 36.384 38.000 -0.016 0.000 1.079 41 I HN 0.358 nan 8.210 nan 0.000 0.431 42 A N -0.972 121.911 122.820 0.105 0.000 2.345 42 A HA 0.003 4.319 4.320 -0.007 0.000 0.225 42 A C 0.965 178.618 177.584 0.115 0.000 1.243 42 A CA -0.116 51.978 52.037 0.096 0.000 0.875 42 A CB -0.668 18.358 19.000 0.044 0.000 0.929 42 A HN 0.354 nan 8.150 nan 0.000 0.502 43 H N 0.293 119.419 119.070 0.093 0.000 2.610 43 H HA 0.253 4.805 4.556 -0.006 0.000 0.336 43 H C 0.818 176.194 175.328 0.080 0.000 1.087 43 H CA 0.476 56.574 56.048 0.084 0.000 1.405 43 H CB 1.370 31.199 29.762 0.111 0.000 1.460 43 H HN 0.232 nan 8.280 nan 0.000 0.538 44 S N 3.442 119.027 115.700 -0.191 0.000 2.359 44 S HA -0.137 4.329 4.470 -0.007 0.000 0.224 44 S C 1.653 176.266 174.600 0.021 0.000 1.035 44 S CA 1.108 59.250 58.200 -0.096 0.000 1.018 44 S CB 0.155 63.232 63.200 -0.206 0.000 0.876 44 S HN 0.674 nan 8.310 nan 0.000 0.448 45 E N -0.043 120.258 120.200 0.168 0.000 2.285 45 E HA -0.033 4.313 4.350 -0.007 0.000 0.194 45 E C 1.610 178.275 176.600 0.108 0.000 0.997 45 E CA 0.504 56.926 56.400 0.036 0.000 0.845 45 E CB -0.245 29.330 29.700 -0.208 0.000 0.782 45 E HN 0.707 nan 8.360 nan 0.000 0.491 46 Y N 1.940 122.319 120.300 0.132 0.000 2.206 46 Y HA -0.124 4.421 4.550 -0.008 0.000 0.292 46 Y C 2.284 178.222 175.900 0.063 0.000 1.123 46 Y CA 1.651 59.800 58.100 0.082 0.000 1.142 46 Y CB -0.099 38.456 38.460 0.158 0.000 1.006 46 Y HN -0.049 nan 8.280 nan 0.000 0.518 47 Q N 0.412 120.239 119.800 0.045 0.000 2.077 47 Q HA -0.247 4.089 4.340 -0.007 0.000 0.206 47 Q C 2.122 178.045 176.000 -0.129 0.000 0.989 47 Q CA 2.356 58.118 55.803 -0.067 0.000 0.853 47 Q CB -0.193 28.564 28.738 0.031 0.000 0.907 47 Q HN 0.482 nan 8.270 nan 0.000 0.418 48 K N 0.669 121.018 120.400 -0.086 0.000 2.155 48 K HA -0.027 4.289 4.320 -0.007 0.000 0.203 48 K C 1.184 177.723 176.600 -0.102 0.000 1.052 48 K CA 0.689 56.925 56.287 -0.086 0.000 0.948 48 K CB -0.010 32.444 32.500 -0.077 0.000 0.728 48 K HN 0.141 nan 8.250 nan 0.000 0.448 49 S N 0.748 116.373 115.700 -0.124 0.000 2.585 49 S HA 0.136 4.602 4.470 -0.007 0.000 0.273 49 S C 0.489 175.017 174.600 -0.121 0.000 1.339 49 S CA -0.434 57.703 58.200 -0.105 0.000 1.028 49 S CB 1.533 64.682 63.200 -0.086 0.000 0.906 49 S HN 0.116 nan 8.310 nan 0.000 0.528 50 K N 1.035 121.397 120.400 -0.064 0.000 2.380 50 K HA 0.212 4.528 4.320 -0.007 0.000 0.200 50 K C 0.085 176.691 176.600 0.010 0.000 1.201 50 K CA 0.112 56.374 56.287 -0.043 0.000 0.916 50 K CB 0.248 32.735 32.500 -0.022 0.000 1.187 50 K HN 0.496 nan 8.250 nan 0.000 0.498 51 R N 1.570 122.097 120.500 0.045 0.000 2.215 51 R HA 0.419 4.755 4.340 -0.007 0.000 0.336 51 R C -0.750 175.618 176.300 0.114 0.000 0.996 51 R CA -0.106 56.077 56.100 0.138 0.000 0.847 51 R CB 0.953 31.316 30.300 0.104 0.000 1.127 51 R HN 0.043 nan 8.270 nan 0.000 0.465 52 I N 1.153 121.852 120.570 0.216 0.000 2.474 52 I HA 0.205 4.371 4.170 -0.007 0.000 0.294 52 I C -0.075 176.220 176.117 0.296 0.000 1.005 52 I CA -0.617 60.799 61.300 0.193 0.000 1.113 52 I CB 2.272 40.390 38.000 0.196 0.000 1.289 52 I HN 0.467 nan 8.210 nan 0.000 0.436 53 S N 7.378 123.211 115.700 0.223 0.000 2.437 53 S HA 0.696 5.162 4.470 -0.007 0.000 0.305 53 S C -0.842 173.955 174.600 0.329 0.000 1.109 53 S CA -0.465 57.889 58.200 0.256 0.000 1.099 53 S CB 0.814 64.114 63.200 0.167 0.000 1.004 53 S HN 0.543 nan 8.310 nan 0.000 0.475 54 I N 4.928 125.666 120.570 0.279 0.000 2.802 54 I HA 0.599 4.765 4.170 -0.007 0.000 0.298 54 I C -1.283 174.909 176.117 0.126 0.000 1.176 54 I CA -1.475 59.945 61.300 0.201 0.000 1.025 54 I CB 1.693 39.702 38.000 0.016 0.000 1.243 54 I HN 0.767 nan 8.210 nan 0.000 0.424 55 F N 5.514 125.519 119.950 0.092 0.000 2.408 55 F HA 0.690 5.213 4.527 -0.006 0.000 0.325 55 F C -1.321 174.495 175.800 0.028 0.000 1.082 55 F CA -1.026 57.016 58.000 0.071 0.000 1.032 55 F CB 0.537 39.586 39.000 0.082 0.000 1.259 55 F HN 0.098 nan 8.300 nan 0.000 0.503 56 L N 2.619 123.986 121.223 0.240 0.000 2.257 56 L HA 0.340 4.676 4.340 -0.007 0.000 0.290 56 L C -0.189 176.833 176.870 0.254 0.000 1.044 56 L CA -0.725 54.199 54.840 0.139 0.000 0.810 56 L CB 1.129 43.256 42.059 0.113 0.000 1.193 56 L HN 0.718 nan 8.230 nan 0.000 0.425 57 S N 4.639 120.454 115.700 0.193 0.000 2.525 57 S HA 0.310 4.776 4.470 -0.007 0.000 0.285 57 S C 0.261 174.981 174.600 0.200 0.000 1.283 57 S CA -0.325 58.034 58.200 0.265 0.000 1.072 57 S CB 0.494 63.791 63.200 0.160 0.000 0.867 57 S HN 0.454 nan 8.310 nan 0.000 0.492 58 M N 2.647 122.371 119.600 0.207 0.000 2.245 58 M HA 0.211 4.687 4.480 -0.007 0.000 0.292 58 M C 1.305 177.710 176.300 0.175 0.000 1.176 58 M CA -0.793 54.616 55.300 0.180 0.000 1.035 58 M CB 0.252 32.971 32.600 0.198 0.000 1.440 58 M HN 0.476 nan 8.290 nan 0.000 0.494 59 Q N 1.090 120.982 119.800 0.153 0.000 2.224 59 Q HA -0.113 4.223 4.340 -0.007 0.000 0.203 59 Q C 0.516 176.627 176.000 0.186 0.000 0.970 59 Q CA 1.170 57.060 55.803 0.144 0.000 0.865 59 Q CB -0.562 28.234 28.738 0.097 0.000 0.922 59 Q HN 0.698 nan 8.270 nan 0.000 0.445 60 D N 0.061 120.578 120.400 0.194 0.000 2.690 60 D HA 0.116 4.752 4.640 -0.007 0.000 0.236 60 D C -0.469 176.029 176.300 0.330 0.000 1.218 60 D CA -0.044 54.103 54.000 0.244 0.000 0.829 60 D CB -0.105 40.795 40.800 0.167 0.000 1.009 60 D HN 0.072 nan 8.370 nan 0.000 0.482 61 E N -0.002 120.398 120.200 0.332 0.000 2.343 61 E HA 0.254 4.600 4.350 -0.007 0.000 0.278 61 E C -0.127 176.516 176.600 0.071 0.000 0.910 61 E CA -1.005 55.494 56.400 0.165 0.000 0.757 61 E CB 2.142 31.934 29.700 0.153 0.000 1.218 61 E HN -0.045 nan 8.360 nan 0.000 0.435 62 I N 2.257 122.624 120.570 -0.338 0.000 2.996 62 I HA -0.143 4.023 4.170 -0.007 0.000 0.311 62 I C 0.657 176.761 176.117 -0.021 0.000 1.219 62 I CA 0.815 61.939 61.300 -0.293 0.000 1.452 62 I CB -0.168 37.638 38.000 -0.323 0.000 1.319 62 I HN 0.633 nan 8.210 nan 0.000 0.564 63 E N 4.630 124.827 120.200 -0.005 0.000 2.180 63 E HA 0.090 4.436 4.350 -0.007 0.000 0.283 63 E C 0.831 177.346 176.600 -0.140 0.000 1.061 63 E CA -0.220 56.166 56.400 -0.023 0.000 0.861 63 E CB 0.615 30.327 29.700 0.021 0.000 1.056 63 E HN 0.629 nan 8.360 nan 0.000 0.407 64 T N 0.575 114.985 114.554 -0.239 0.000 3.144 64 T HA 0.038 4.384 4.350 -0.007 0.000 0.249 64 T C 1.283 175.829 174.700 -0.257 0.000 1.089 64 T CA 0.282 62.154 62.100 -0.379 0.000 0.989 64 T CB -0.001 68.460 68.868 -0.679 0.000 0.992 64 T HN 0.601 nan 8.240 nan 0.000 0.540 65 E N 1.762 121.874 120.200 -0.146 0.000 2.070 65 E HA -0.311 4.035 4.350 -0.007 0.000 0.197 65 E C 2.048 178.601 176.600 -0.079 0.000 1.004 65 E CA 1.703 58.053 56.400 -0.083 0.000 0.805 65 E CB -0.219 29.457 29.700 -0.041 0.000 0.744 65 E HN 0.767 nan 8.360 nan 0.000 0.451 66 E N 0.157 120.302 120.200 -0.091 0.000 2.077 66 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 66 E C 2.253 178.788 176.600 -0.107 0.000 0.989 66 E CA 1.353 57.706 56.400 -0.078 0.000 0.800 66 E CB -0.124 29.530 29.700 -0.078 0.000 0.746 66 E HN 0.399 nan 8.360 nan 0.000 0.452 67 I N 0.780 121.231 120.570 -0.199 0.000 2.226 67 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 67 I C 2.348 178.367 176.117 -0.162 0.000 1.100 67 I CA 0.942 62.076 61.300 -0.276 0.000 1.374 67 I CB -0.233 37.457 38.000 -0.517 0.000 1.057 67 I HN 0.220 nan 8.210 nan 0.000 0.413 68 I N 0.775 121.261 120.570 -0.139 0.000 2.208 68 I HA -0.308 3.858 4.170 -0.007 0.000 0.245 68 I C 2.487 178.663 176.117 0.098 0.000 1.097 68 I CA 1.498 62.776 61.300 -0.036 0.000 1.363 68 I CB -0.388 37.612 38.000 -0.001 0.000 1.051 68 I HN 0.193 nan 8.210 nan 0.000 0.413 69 K N 0.307 120.757 120.400 0.084 0.000 2.057 69 K HA -0.248 4.068 4.320 -0.007 0.000 0.207 69 K C 1.664 178.344 176.600 0.133 0.000 1.049 69 K CA 2.004 58.369 56.287 0.130 0.000 0.931 69 K CB -0.336 32.200 32.500 0.060 0.000 0.714 69 K HN 0.294 nan 8.250 nan 0.000 0.440 70 D N 0.842 121.293 120.400 0.085 0.000 2.269 70 D HA -0.043 4.593 4.640 -0.007 0.000 0.208 70 D C 1.745 178.146 176.300 0.168 0.000 0.963 70 D CA 0.466 54.538 54.000 0.119 0.000 0.864 70 D CB 0.139 41.001 40.800 0.103 0.000 0.936 70 D HN 0.093 nan 8.370 nan 0.000 0.505 71 I N -0.318 120.330 120.570 0.131 0.000 2.179 71 I HA -0.243 3.923 4.170 -0.007 0.000 0.242 71 I C 1.465 177.523 176.117 -0.098 0.000 1.088 71 I CA 0.833 62.146 61.300 0.022 0.000 1.357 71 I CB -0.234 37.687 38.000 -0.133 0.000 1.051 71 I HN 0.084 nan 8.210 nan 0.000 0.409 72 F N 0.975 120.952 119.950 0.045 0.000 2.234 72 F HA -0.131 4.392 4.527 -0.006 0.000 0.296 72 F C 2.656 178.466 175.800 0.016 0.000 1.089 72 F CA 1.007 59.017 58.000 0.017 0.000 1.343 72 F CB -0.623 38.377 39.000 0.001 0.000 1.040 72 F HN 0.046 nan 8.300 nan 0.000 0.498 73 Q N -0.017 119.900 119.800 0.195 0.000 2.234 73 Q HA -0.151 4.185 4.340 -0.007 0.000 0.206 73 Q C 1.102 177.150 176.000 0.080 0.000 0.980 73 Q CA 1.205 57.078 55.803 0.117 0.000 0.869 73 Q CB -0.198 28.596 28.738 0.094 0.000 0.912 73 Q HN 0.382 nan 8.270 nan 0.000 0.436 74 R N -0.155 120.383 120.500 0.064 0.000 2.702 74 R HA 0.179 4.515 4.340 -0.007 0.000 0.314 74 R C 0.360 176.660 176.300 0.000 0.000 1.152 74 R CA 0.265 56.377 56.100 0.021 0.000 1.097 74 R CB 0.435 30.732 30.300 -0.004 0.000 1.343 74 R HN 0.205 nan 8.270 nan 0.000 0.575 75 G N 2.431 111.251 108.800 0.032 0.000 2.422 75 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.301 75 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.301 75 G C -0.143 174.750 174.900 -0.012 0.000 0.981 75 G CA 0.628 45.745 45.100 0.029 0.000 0.994 75 G HN 0.313 nan 8.290 nan 0.000 0.514 76 K N -0.411 119.953 120.400 -0.059 0.000 2.098 76 K HA 0.466 4.782 4.320 -0.007 0.000 0.261 76 K C 0.681 177.212 176.600 -0.115 0.000 0.987 76 K CA -1.030 55.201 56.287 -0.093 0.000 0.916 76 K CB 1.147 33.564 32.500 -0.138 0.000 1.039 76 K HN 0.063 nan 8.250 nan 0.000 0.455 77 I N 2.230 122.774 120.570 -0.043 0.000 2.308 77 I HA 0.024 4.190 4.170 -0.007 0.000 0.293 77 I C 0.532 176.586 176.117 -0.106 0.000 1.078 77 I CA -0.613 60.653 61.300 -0.055 0.000 1.292 77 I CB -0.308 37.759 38.000 0.112 0.000 1.423 77 I HN 0.566 nan 8.210 nan 0.000 0.493 78 C N 8.017 127.112 119.300 -0.341 0.000 2.452 78 C HA 0.608 5.064 4.460 -0.007 0.000 0.379 78 C C -0.164 174.608 174.990 -0.362 0.000 1.275 78 C CA -0.211 58.627 59.018 -0.300 0.000 2.056 78 C CB -0.594 26.788 27.740 -0.598 0.000 2.506 78 C HN 0.567 nan 8.230 nan 0.000 0.560 79 F N 5.794 125.741 119.950 -0.006 0.000 2.551 79 F HA 0.677 5.202 4.527 -0.003 0.000 0.316 79 F C 0.318 176.137 175.800 0.032 0.000 1.089 79 F CA -0.767 57.247 58.000 0.023 0.000 0.915 79 F CB 1.367 40.382 39.000 0.025 0.000 1.186 79 F HN 0.586 nan 8.300 nan 0.000 0.456 80 I N -0.017 120.665 120.570 0.188 0.000 2.730 80 I HA 0.709 4.875 4.170 -0.007 0.000 0.298 80 I C -3.042 173.119 176.117 0.073 0.000 1.089 80 I CA -2.943 58.434 61.300 0.127 0.000 1.041 80 I CB 2.323 40.380 38.000 0.095 0.000 1.235 80 I HN 0.196 nan 8.210 nan 0.000 0.423 81 P HA 0.158 nan 4.420 nan 0.000 0.269 81 P C -1.172 176.102 177.300 -0.044 0.000 1.209 81 P CA -0.222 62.831 63.100 -0.078 0.000 0.776 81 P CB 0.427 32.077 31.700 -0.083 0.000 0.876 82 R N 3.173 123.613 120.500 -0.099 0.000 2.545 82 R HA 0.247 4.583 4.340 -0.007 0.000 0.289 82 R C -0.888 175.332 176.300 -0.134 0.000 1.327 82 R CA -0.704 55.337 56.100 -0.098 0.000 1.040 82 R CB 0.227 30.486 30.300 -0.068 0.000 1.176 82 R HN 0.517 nan 8.270 nan 0.000 0.518 83 Y N 1.020 121.175 120.300 -0.243 0.000 2.354 83 Y HA 0.590 5.134 4.550 -0.010 0.000 0.322 83 Y C -0.588 175.261 175.900 -0.084 0.000 1.253 83 Y CA -1.057 56.858 58.100 -0.309 0.000 1.272 83 Y CB 0.888 38.883 38.460 -0.776 0.000 1.255 83 Y HN 0.221 nan 8.280 nan 0.000 0.500 84 R N 3.029 123.626 120.500 0.162 0.000 2.445 84 R HA 0.249 4.585 4.340 -0.007 0.000 0.308 84 R C -0.129 176.394 176.300 0.371 0.000 0.961 84 R CA -0.625 55.580 56.100 0.174 0.000 0.862 84 R CB 1.152 31.549 30.300 0.162 0.000 1.144 84 R HN 0.953 nan 8.270 nan 0.000 0.447 85 F N 1.439 121.516 119.950 0.212 0.000 2.456 85 F HA 0.025 4.552 4.527 -0.001 0.000 0.298 85 F C 1.448 177.382 175.800 0.222 0.000 1.104 85 F CA 0.504 58.681 58.000 0.295 0.000 1.435 85 F CB -0.140 38.999 39.000 0.231 0.000 1.078 85 F HN 0.355 nan 8.300 nan 0.000 0.546 86 Q N 1.579 120.985 119.800 -0.656 0.000 2.030 86 Q HA -0.055 4.281 4.340 -0.007 0.000 0.204 86 Q C 1.713 177.629 176.000 -0.140 0.000 0.986 86 Q CA 2.066 57.569 55.803 -0.499 0.000 0.843 86 Q CB -0.452 28.022 28.738 -0.439 0.000 0.904 86 Q HN 0.692 nan 8.270 nan 0.000 0.420 87 S N -0.220 115.459 115.700 -0.035 0.000 3.206 87 S HA 0.279 4.745 4.470 -0.007 0.000 0.261 87 S C 0.214 174.778 174.600 -0.059 0.000 1.020 87 S CA -0.292 57.896 58.200 -0.020 0.000 1.078 87 S CB 0.149 63.348 63.200 -0.002 0.000 1.301 87 S HN 0.332 nan 8.310 nan 0.000 0.677 88 N N 0.357 118.973 118.700 -0.140 0.000 2.401 88 N HA 0.206 4.942 4.740 -0.007 0.000 0.264 88 N C -0.688 174.788 175.510 -0.057 0.000 1.238 88 N CA -0.308 52.444 53.050 -0.495 0.000 0.889 88 N CB -0.688 37.549 38.487 -0.418 0.000 1.196 88 N HN 0.723 nan 8.380 nan 0.000 0.511 89 H N 1.547 120.716 119.070 0.165 0.000 2.467 89 H HA 0.648 5.195 4.556 -0.015 0.000 0.331 89 H C -0.262 175.259 175.328 0.322 0.000 1.120 89 H CA -0.486 55.691 56.048 0.215 0.000 1.270 89 H CB 0.960 30.792 29.762 0.116 0.000 1.466 89 H HN 0.322 nan 8.280 nan 0.000 0.504 90 M N 2.128 121.465 119.600 -0.439 0.000 2.373 90 M HA 0.424 4.900 4.480 -0.007 0.000 0.290 90 M C -2.173 173.862 176.300 -0.441 0.000 1.143 90 M CA -0.868 54.203 55.300 -0.381 0.000 0.949 90 M CB 2.437 34.886 32.600 -0.252 0.000 1.756 90 M HN 0.291 nan 8.290 nan 0.000 0.494 91 D N 3.645 123.857 120.400 -0.313 0.000 2.269 91 D HA 0.572 5.208 4.640 -0.007 0.000 0.244 91 D C -0.584 175.598 176.300 -0.198 0.000 0.992 91 D CA -0.224 53.693 54.000 -0.140 0.000 0.894 91 D CB 1.681 42.479 40.800 -0.003 0.000 1.248 91 D HN 0.631 nan 8.370 nan 0.000 0.468 92 M N 1.542 121.038 119.600 -0.173 0.000 2.105 92 M HA 0.235 4.711 4.480 -0.007 0.000 0.350 92 M C -0.248 176.167 176.300 0.191 0.000 1.308 92 M CA -0.829 54.438 55.300 -0.055 0.000 1.108 92 M CB 0.421 32.965 32.600 -0.093 0.000 1.622 92 M HN 0.191 nan 8.290 nan 0.000 0.468 93 V N 2.371 122.402 119.914 0.194 0.000 2.581 93 V HA 0.633 4.749 4.120 -0.007 0.000 0.303 93 V C 0.052 176.232 176.094 0.143 0.000 1.041 93 V CA -1.124 61.298 62.300 0.203 0.000 0.907 93 V CB 1.947 33.820 31.823 0.084 0.000 0.994 93 V HN 0.939 nan 8.190 nan 0.000 0.442 94 R N 4.401 124.891 120.500 -0.016 0.000 2.389 94 R HA 0.582 4.918 4.340 -0.007 0.000 0.295 94 R C -0.315 175.879 176.300 -0.176 0.000 1.075 94 R CA -0.417 55.427 56.100 -0.427 0.000 1.005 94 R CB 0.724 30.653 30.300 -0.618 0.000 0.987 94 R HN 0.974 nan 8.270 nan 0.000 0.452 95 I N 0.851 121.347 120.570 -0.124 0.000 2.525 95 I HA 0.331 4.497 4.170 -0.007 0.000 0.301 95 I C 0.275 176.469 176.117 0.127 0.000 0.992 95 I CA -0.756 60.562 61.300 0.029 0.000 1.162 95 I CB 2.228 40.294 38.000 0.111 0.000 1.332 95 I HN 0.608 nan 8.210 nan 0.000 0.458 96 E N 2.801 123.030 120.200 0.047 0.000 2.307 96 E HA 0.079 4.425 4.350 -0.007 0.000 0.195 96 E C 0.246 176.696 176.600 -0.249 0.000 0.975 96 E CA 0.520 56.927 56.400 0.011 0.000 0.878 96 E CB 0.568 30.243 29.700 -0.042 0.000 0.845 96 E HN 0.831 nan 8.360 nan 0.000 0.488 97 S N -0.683 114.736 115.700 -0.469 0.000 2.565 97 S HA 0.326 4.792 4.470 -0.007 0.000 0.269 97 S C -2.692 171.512 174.600 -0.661 0.000 1.153 97 S CA -1.214 56.420 58.200 -0.944 0.000 0.835 97 S CB 2.171 65.078 63.200 -0.488 0.000 1.122 97 S HN -0.330 nan 8.310 nan 0.000 0.462 98 P HA 0.063 nan 4.420 nan 0.000 0.221 98 P C 0.799 178.030 177.300 -0.115 0.000 1.150 98 P CA 1.024 64.020 63.100 -0.172 0.000 0.800 98 P CB 0.023 31.674 31.700 -0.082 0.000 0.787 99 E N -0.141 119.966 120.200 -0.155 0.000 2.150 99 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 99 E C 1.969 178.524 176.600 -0.074 0.000 0.985 99 E CA 0.840 57.182 56.400 -0.096 0.000 0.814 99 E CB -0.654 28.986 29.700 -0.100 0.000 0.752 99 E HN 0.408 nan 8.360 nan 0.000 0.466 100 E N 0.616 120.761 120.200 -0.093 0.000 2.160 100 E HA -0.205 4.141 4.350 -0.007 0.000 0.195 100 E C 1.821 178.405 176.600 -0.026 0.000 0.991 100 E CA 0.842 57.207 56.400 -0.058 0.000 0.810 100 E CB -0.095 29.567 29.700 -0.063 0.000 0.742 100 E HN 0.298 nan 8.360 nan 0.000 0.466 101 I N 0.732 121.293 120.570 -0.015 0.000 2.335 101 I HA -0.250 3.916 4.170 -0.007 0.000 0.251 101 I C 1.954 178.075 176.117 0.006 0.000 1.129 101 I CA 1.018 62.324 61.300 0.009 0.000 1.402 101 I CB -0.118 37.896 38.000 0.023 0.000 1.069 101 I HN 0.063 nan 8.210 nan 0.000 0.424 102 S N 0.292 115.989 115.700 -0.006 0.000 2.603 102 S HA 0.149 4.615 4.470 -0.007 0.000 0.220 102 S C 1.687 176.285 174.600 -0.004 0.000 0.967 102 S CA 0.491 58.689 58.200 -0.003 0.000 0.920 102 S CB 0.127 63.322 63.200 -0.009 0.000 0.773 102 S HN 0.384 nan 8.310 nan 0.000 0.529 103 L N 0.296 121.515 121.223 -0.008 0.000 2.425 103 L HA 0.310 4.646 4.340 -0.007 0.000 0.215 103 L C 0.461 177.330 176.870 -0.003 0.000 1.065 103 L CA 0.119 54.955 54.840 -0.008 0.000 0.842 103 L CB -0.277 41.773 42.059 -0.014 0.000 1.033 103 L HN 0.204 nan 8.230 nan 0.000 0.474 104 L N 1.358 122.581 121.223 0.000 0.000 2.516 104 L HA 0.007 4.343 4.340 -0.007 0.000 0.288 104 L C -1.824 175.049 176.870 0.006 0.000 1.246 104 L CA -1.235 53.607 54.840 0.003 0.000 0.844 104 L CB -0.440 41.624 42.059 0.009 0.000 1.106 104 L HN -0.107 nan 8.230 nan 0.000 0.509 105 P HA 0.278 nan 4.420 nan 0.000 0.277 105 P C -1.328 175.977 177.300 0.009 0.000 1.276 105 P CA -0.434 62.667 63.100 0.003 0.000 0.788 105 P CB 0.623 32.320 31.700 -0.005 0.000 1.114 106 K N -1.032 119.377 120.400 0.014 0.000 2.477 106 K HA 0.511 4.827 4.320 -0.007 0.000 0.255 106 K C -0.018 176.602 176.600 0.033 0.000 0.952 106 K CA -0.708 55.600 56.287 0.034 0.000 0.826 106 K CB 1.623 34.152 32.500 0.049 0.000 1.331 106 K HN 0.458 nan 8.250 nan 0.000 0.437 107 T N -2.260 112.335 114.554 0.069 0.000 2.833 107 T HA 0.061 4.407 4.350 -0.007 0.000 0.292 107 T C 1.406 176.189 174.700 0.138 0.000 1.031 107 T CA -0.029 62.121 62.100 0.083 0.000 0.937 107 T CB 0.803 69.750 68.868 0.133 0.000 1.256 107 T HN 0.562 nan 8.240 nan 0.000 0.551 108 S N -1.403 114.401 115.700 0.173 0.000 2.442 108 S HA -0.096 4.370 4.470 -0.007 0.000 0.236 108 S C 1.170 175.870 174.600 0.167 0.000 1.007 108 S CA 0.319 58.599 58.200 0.134 0.000 0.965 108 S CB -0.841 62.422 63.200 0.105 0.000 0.773 108 S HN 0.771 nan 8.310 nan 0.000 0.504 109 W N 2.417 123.764 121.300 0.077 0.000 3.405 109 W HA 0.457 5.116 4.660 -0.002 0.000 0.300 109 W C 0.661 177.216 176.519 0.060 0.000 1.286 109 W CA -1.003 56.383 57.345 0.069 0.000 1.762 109 W CB -1.142 28.369 29.460 0.084 0.000 1.087 109 W HN 0.304 nan 8.180 nan 0.000 0.703 110 N N 0.693 119.524 118.700 0.220 0.000 2.721 110 N HA -0.197 4.539 4.740 -0.007 0.000 0.249 110 N C -0.703 174.909 175.510 0.169 0.000 1.072 110 N CA 0.570 53.708 53.050 0.147 0.000 0.710 110 N CB -0.865 37.679 38.487 0.096 0.000 0.993 110 N HN -0.049 nan 8.380 nan 0.000 0.547 111 I N 1.135 121.834 120.570 0.215 0.000 2.336 111 I HA 0.336 4.503 4.170 -0.007 0.000 0.292 111 I C -2.056 174.140 176.117 0.131 0.000 0.991 111 I CA -2.328 59.085 61.300 0.188 0.000 1.227 111 I CB 1.196 39.336 38.000 0.233 0.000 1.366 111 I HN -0.161 nan 8.210 nan 0.000 0.466 112 P HA 0.304 nan 4.420 nan 0.000 0.281 112 P C -1.241 176.087 177.300 0.047 0.000 1.252 112 P CA -0.294 62.842 63.100 0.061 0.000 0.778 112 P CB 0.563 32.296 31.700 0.055 0.000 0.895 113 Q N 2.291 122.099 119.800 0.015 0.000 2.578 113 Q HA 0.544 4.880 4.340 -0.007 0.000 0.284 113 Q C -3.226 172.763 176.000 -0.019 0.000 0.960 113 Q CA -2.507 53.292 55.803 -0.006 0.000 0.809 113 Q CB 0.834 29.547 28.738 -0.042 0.000 1.462 113 Q HN 0.068 nan 8.270 nan 0.000 0.392 114 P HA 0.069 nan 4.420 nan 0.000 0.266 114 P C 0.046 177.332 177.300 -0.022 0.000 1.195 114 P CA 0.620 63.713 63.100 -0.011 0.000 0.768 114 P CB 0.589 32.287 31.700 -0.002 0.000 0.838 115 G N 1.943 110.735 108.800 -0.014 0.000 2.514 115 G HA2 0.002 3.958 3.960 -0.007 0.000 0.245 115 G HA3 0.002 3.958 3.960 -0.007 0.000 0.245 115 G C 0.761 175.659 174.900 -0.003 0.000 1.488 115 G CA -0.143 44.950 45.100 -0.013 0.000 1.063 115 G HN 0.449 nan 8.290 nan 0.000 0.557 116 E N -0.482 119.722 120.200 0.007 0.000 2.021 116 E HA -0.053 4.293 4.350 -0.007 0.000 0.189 116 E C 2.634 179.244 176.600 0.017 0.000 0.980 116 E CA 0.786 57.196 56.400 0.017 0.000 0.803 116 E CB -0.407 29.308 29.700 0.025 0.000 0.766 116 E HN 0.460 nan 8.360 nan 0.000 0.449 117 G N 1.085 109.893 108.800 0.014 0.000 2.559 117 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.216 117 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.216 117 G C 0.518 175.426 174.900 0.013 0.000 1.126 117 G CA 0.090 45.198 45.100 0.014 0.000 0.778 117 G HN 0.081 nan 8.290 nan 0.000 0.543 118 D N 0.940 121.347 120.400 0.012 0.000 2.338 118 D HA 0.211 4.848 4.640 -0.007 0.000 0.255 118 D C -0.043 176.267 176.300 0.017 0.000 1.237 118 D CA -0.148 53.858 54.000 0.011 0.000 0.883 118 D CB 1.186 41.990 40.800 0.007 0.000 1.087 118 D HN -0.131 nan 8.370 nan 0.000 0.485 119 V N 6.335 126.260 119.914 0.019 0.000 2.405 119 V HA 0.218 4.334 4.120 -0.007 0.000 0.264 119 V C 0.793 176.904 176.094 0.028 0.000 1.048 119 V CA -0.303 62.012 62.300 0.025 0.000 0.966 119 V CB 0.519 32.356 31.823 0.025 0.000 1.015 119 V HN 0.320 nan 8.190 nan 0.000 0.477 120 R N 3.064 123.586 120.500 0.037 0.000 2.664 120 R HA 0.390 4.726 4.340 -0.007 0.000 0.286 120 R C 0.015 176.353 176.300 0.063 0.000 0.967 120 R CA -0.784 55.341 56.100 0.042 0.000 0.933 120 R CB 1.593 31.920 30.300 0.044 0.000 1.146 120 R HN 0.754 nan 8.270 nan 0.000 0.468 121 E N 2.371 122.611 120.200 0.067 0.000 2.265 121 E HA -0.002 4.344 4.350 -0.007 0.000 0.272 121 E C -0.777 175.939 176.600 0.194 0.000 1.067 121 E CA 0.151 56.616 56.400 0.109 0.000 0.900 121 E CB 0.516 30.273 29.700 0.096 0.000 1.017 121 E HN 0.301 nan 8.360 nan 0.000 0.431 122 E N 3.116 123.417 120.200 0.167 0.000 2.259 122 E HA 0.175 4.521 4.350 -0.007 0.000 0.281 122 E C 0.753 177.437 176.600 0.139 0.000 1.027 122 E CA -0.159 56.341 56.400 0.167 0.000 0.838 122 E CB 1.483 31.242 29.700 0.098 0.000 1.066 122 E HN 0.691 nan 8.360 nan 0.000 0.401 123 A N 4.228 127.081 122.820 0.054 0.000 1.896 123 A HA -0.235 4.081 4.320 -0.007 0.000 0.220 123 A C 1.832 179.265 177.584 -0.252 0.000 1.206 123 A CA 1.578 53.384 52.037 -0.386 0.000 0.647 123 A CB -0.584 17.932 19.000 -0.807 0.000 0.828 123 A HN 0.679 nan 8.150 nan 0.000 0.455 124 L N 0.645 121.719 121.223 -0.248 0.000 2.622 124 L HA -0.072 4.264 4.340 -0.007 0.000 0.233 124 L C 2.434 179.028 176.870 -0.460 0.000 1.156 124 L CA 0.962 55.494 54.840 -0.514 0.000 0.866 124 L CB -0.262 41.373 42.059 -0.708 0.000 0.980 124 L HN 0.628 nan 8.230 nan 0.000 0.448 125 S N -2.078 113.536 115.700 -0.145 0.000 2.558 125 S HA -0.030 4.436 4.470 -0.007 0.000 0.217 125 S C 1.326 175.944 174.600 0.030 0.000 0.975 125 S CA 0.569 58.764 58.200 -0.008 0.000 0.912 125 S CB -0.116 63.109 63.200 0.042 0.000 0.776 125 S HN 0.450 nan 8.310 nan 0.000 0.526 126 T N -3.808 110.753 114.554 0.010 0.000 3.332 126 T HA 0.635 4.981 4.350 -0.007 0.000 0.304 126 T C 0.969 175.687 174.700 0.030 0.000 0.971 126 T CA 0.117 62.246 62.100 0.049 0.000 0.954 126 T CB 0.397 69.326 68.868 0.102 0.000 1.175 126 T HN 0.979 nan 8.240 nan 0.000 0.519 127 G N -0.033 108.762 108.800 -0.007 0.000 2.234 127 G HA2 0.394 4.350 3.960 -0.007 0.000 0.153 127 G HA3 0.394 4.350 3.960 -0.007 0.000 0.153 127 G C 0.818 175.687 174.900 -0.051 0.000 1.013 127 G CA 0.207 45.306 45.100 -0.002 0.000 0.712 127 G HN 1.586 nan 8.290 nan 0.000 0.491 128 G N -0.753 107.963 108.800 -0.140 0.000 2.598 128 G HA2 0.038 3.994 3.960 -0.007 0.000 0.244 128 G HA3 0.038 3.994 3.960 -0.007 0.000 0.244 128 G C -0.230 174.549 174.900 -0.201 0.000 1.302 128 G CA 0.072 45.065 45.100 -0.178 0.000 0.903 128 G HN 1.282 nan 8.290 nan 0.000 0.575 129 L N 0.153 121.293 121.223 -0.138 0.000 2.381 129 L HA 0.472 4.808 4.340 -0.007 0.000 0.268 129 L C 0.545 177.390 176.870 -0.041 0.000 0.997 129 L CA -0.990 53.778 54.840 -0.119 0.000 0.818 129 L CB 2.075 44.076 42.059 -0.096 0.000 1.310 129 L HN 0.588 nan 8.230 nan 0.000 0.416 130 D N 1.229 121.614 120.400 -0.025 0.000 2.137 130 D HA 0.087 4.723 4.640 -0.007 0.000 0.202 130 D C -0.039 176.266 176.300 0.009 0.000 0.970 130 D CA 1.357 55.352 54.000 -0.007 0.000 0.837 130 D CB 0.615 41.405 40.800 -0.016 0.000 0.981 130 D HN 0.152 nan 8.370 nan 0.000 0.475 131 L N 0.435 121.652 121.223 -0.009 0.000 2.464 131 L HA 0.413 4.749 4.340 -0.007 0.000 0.266 131 L C -1.648 175.178 176.870 -0.073 0.000 0.965 131 L CA -0.489 54.321 54.840 -0.049 0.000 0.833 131 L CB 2.109 44.098 42.059 -0.117 0.000 1.296 131 L HN -0.216 nan 8.230 nan 0.000 0.405 132 I N 5.021 125.542 120.570 -0.081 0.000 2.355 132 I HA 0.325 4.491 4.170 -0.007 0.000 0.288 132 I C -0.868 175.201 176.117 -0.080 0.000 0.999 132 I CA -0.395 60.910 61.300 0.008 0.000 1.163 132 I CB 1.115 39.189 38.000 0.123 0.000 1.316 132 I HN 0.449 nan 8.210 nan 0.000 0.454 133 F N 6.462 126.476 119.950 0.107 0.000 2.472 133 F HA 0.306 4.829 4.527 -0.007 0.000 0.364 133 F C 0.516 176.407 175.800 0.152 0.000 1.090 133 F CA 0.015 58.073 58.000 0.096 0.000 1.188 133 F CB 0.606 39.635 39.000 0.048 0.000 1.105 133 F HN 0.249 nan 8.300 nan 0.000 0.536 134 M N 6.588 126.292 119.600 0.172 0.000 2.205 134 M HA 0.338 4.814 4.480 -0.007 0.000 0.344 134 M C -2.385 173.812 176.300 -0.172 0.000 1.085 134 M CA -1.934 53.274 55.300 -0.153 0.000 1.001 134 M CB 1.499 33.995 32.600 -0.174 0.000 1.626 134 M HN 0.242 nan 8.290 nan 0.000 0.442 135 P HA 0.740 nan 4.420 nan 0.000 0.293 135 P C -0.298 176.881 177.300 -0.202 0.000 1.304 135 P CA -0.129 62.557 63.100 -0.689 0.000 0.767 135 P CB 1.257 32.303 31.700 -1.090 0.000 1.247 136 G N -1.558 107.131 108.800 -0.186 0.000 2.352 136 G HA2 0.096 4.052 3.960 -0.007 0.000 0.303 136 G HA3 0.096 4.052 3.960 -0.007 0.000 0.303 136 G C 0.101 174.825 174.900 -0.294 0.000 1.593 136 G CA -0.701 44.217 45.100 -0.303 0.000 0.963 136 G HN 0.371 nan 8.290 nan 0.000 0.685 137 L N 0.344 121.388 121.223 -0.299 0.000 2.056 137 L HA 0.303 4.639 4.340 -0.007 0.000 0.207 137 L C 1.600 178.338 176.870 -0.220 0.000 1.078 137 L CA 1.810 56.545 54.840 -0.175 0.000 0.749 137 L CB -0.235 41.754 42.059 -0.118 0.000 0.901 137 L HN 0.843 nan 8.230 nan 0.000 0.433 138 G N -1.582 106.933 108.800 -0.475 0.000 2.718 138 G HA2 0.569 4.525 3.960 -0.007 0.000 0.295 138 G HA3 0.569 4.525 3.960 -0.007 0.000 0.295 138 G C -1.733 172.724 174.900 -0.738 0.000 1.421 138 G CA -0.406 44.458 45.100 -0.394 0.000 0.902 138 G HN -0.121 nan 8.290 nan 0.000 0.501 139 F N 0.278 120.209 119.950 -0.033 0.000 2.613 139 F HA 0.517 5.039 4.527 -0.008 0.000 0.310 139 F C -0.470 175.316 175.800 -0.024 0.000 1.085 139 F CA -0.926 57.058 58.000 -0.026 0.000 0.945 139 F CB 2.719 41.704 39.000 -0.025 0.000 1.298 139 F HN 0.581 nan 8.300 nan 0.000 0.455 140 D N -0.177 120.336 120.400 0.189 0.000 2.326 140 D HA 0.322 4.958 4.640 -0.007 0.000 0.248 140 D C 0.114 176.493 176.300 0.130 0.000 1.001 140 D CA -0.877 53.209 54.000 0.142 0.000 0.961 140 D CB 1.302 42.213 40.800 0.185 0.000 1.183 140 D HN 0.488 nan 8.370 nan 0.000 0.502 141 K N -0.806 119.623 120.400 0.049 0.000 2.362 141 K HA -0.100 4.216 4.320 -0.007 0.000 0.200 141 K C 1.043 177.605 176.600 -0.064 0.000 1.046 141 K CA 0.859 57.136 56.287 -0.016 0.000 0.952 141 K CB -0.327 32.124 32.500 -0.082 0.000 0.753 141 K HN 0.472 nan 8.250 nan 0.000 0.466 142 H N -0.927 118.176 119.070 0.055 0.000 2.559 142 H HA 0.029 4.581 4.556 -0.007 0.000 0.273 142 H C 1.385 176.740 175.328 0.046 0.000 1.000 142 H CA 0.932 57.006 56.048 0.044 0.000 1.195 142 H CB 0.409 30.191 29.762 0.033 0.000 1.368 142 H HN 0.451 nan 8.280 nan 0.000 0.592 143 G N -0.291 108.601 108.800 0.153 0.000 2.218 143 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.216 143 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.216 143 G C 0.045 175.027 174.900 0.137 0.000 0.994 143 G CA -0.175 44.993 45.100 0.113 0.000 0.637 143 G HN 0.427 nan 8.290 nan 0.000 0.505 144 N N 0.152 118.938 118.700 0.143 0.000 2.415 144 N HA 0.514 5.250 4.740 -0.007 0.000 0.248 144 N C 0.299 175.888 175.510 0.132 0.000 1.271 144 N CA 0.219 53.333 53.050 0.106 0.000 0.913 144 N CB 0.424 38.947 38.487 0.059 0.000 1.129 144 N HN 0.433 nan 8.380 nan 0.000 0.444 145 R N 1.098 121.621 120.500 0.039 0.000 2.670 145 R HA 0.452 4.789 4.340 -0.007 0.000 0.289 145 R C -1.679 174.485 176.300 -0.226 0.000 0.965 145 R CA -0.840 55.189 56.100 -0.118 0.000 0.899 145 R CB 0.797 31.095 30.300 -0.004 0.000 1.173 145 R HN 0.351 nan 8.270 nan 0.000 0.456 146 L N 4.229 125.201 121.223 -0.418 0.000 2.283 146 L HA 0.489 4.825 4.340 -0.007 0.000 0.281 146 L C -0.032 176.665 176.870 -0.289 0.000 1.033 146 L CA 0.016 54.686 54.840 -0.283 0.000 0.848 146 L CB 0.950 42.860 42.059 -0.249 0.000 1.226 146 L HN 0.784 nan 8.230 nan 0.000 0.429 147 G N 3.628 112.324 108.800 -0.174 0.000 2.621 147 G HA2 0.212 4.168 3.960 -0.007 0.000 0.271 147 G HA3 0.212 4.168 3.960 -0.007 0.000 0.271 147 G C 0.515 175.360 174.900 -0.091 0.000 1.236 147 G CA -0.590 44.434 45.100 -0.126 0.000 0.958 147 G HN 0.671 nan 8.290 nan 0.000 0.512 148 R N -0.351 120.110 120.500 -0.065 0.000 2.323 148 R HA 0.155 4.491 4.340 -0.007 0.000 0.198 148 R C 1.692 177.992 176.300 -0.000 0.000 0.988 148 R CA 0.723 56.802 56.100 -0.035 0.000 1.041 148 R CB 0.201 30.447 30.300 -0.090 0.000 0.926 148 R HN 0.905 nan 8.270 nan 0.000 0.476 149 G N 0.923 109.714 108.800 -0.014 0.000 2.213 149 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.226 149 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.226 149 G C 0.875 175.757 174.900 -0.030 0.000 0.992 149 G CA -0.126 44.968 45.100 -0.011 0.000 0.632 149 G HN 0.158 nan 8.290 nan 0.000 0.511 150 K N 0.764 121.137 120.400 -0.046 0.000 2.393 150 K HA 0.370 4.686 4.320 -0.007 0.000 0.193 150 K C 1.746 178.165 176.600 -0.301 0.000 1.026 150 K CA 0.837 57.028 56.287 -0.159 0.000 1.064 150 K CB 0.252 32.669 32.500 -0.138 0.000 0.833 150 K HN 1.482 nan 8.250 nan 0.000 0.521 151 G N 1.603 110.312 108.800 -0.151 0.000 2.147 151 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.244 151 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.244 151 G C 0.597 175.432 174.900 -0.107 0.000 1.005 151 G CA 0.421 45.454 45.100 -0.111 0.000 0.713 151 G HN 0.312 nan 8.290 nan 0.000 0.515 152 Y N -1.253 119.031 120.300 -0.027 0.000 2.133 152 Y HA -0.033 4.517 4.550 0.001 0.000 0.287 152 Y C 2.734 178.586 175.900 -0.080 0.000 1.134 152 Y CA 2.118 60.167 58.100 -0.086 0.000 1.133 152 Y CB -0.282 38.055 38.460 -0.204 0.000 0.987 152 Y HN 0.385 nan 8.280 nan 0.000 0.502 153 Y N 0.136 120.520 120.300 0.141 0.000 2.220 153 Y HA -0.197 4.350 4.550 -0.006 0.000 0.291 153 Y C 1.958 177.931 175.900 0.122 0.000 1.129 153 Y CA 1.444 59.617 58.100 0.120 0.000 1.161 153 Y CB -0.419 38.077 38.460 0.060 0.000 0.997 153 Y HN 0.141 nan 8.280 nan 0.000 0.522 154 D N -0.086 120.444 120.400 0.217 0.000 2.133 154 D HA -0.250 4.386 4.640 -0.007 0.000 0.195 154 D C 2.175 178.536 176.300 0.102 0.000 0.997 154 D CA 1.596 55.672 54.000 0.127 0.000 0.840 154 D CB -0.363 40.478 40.800 0.068 0.000 0.947 154 D HN 0.361 nan 8.370 nan 0.000 0.452 155 A N -0.336 122.541 122.820 0.094 0.000 1.898 155 A HA -0.167 4.149 4.320 -0.007 0.000 0.216 155 A C 2.097 179.740 177.584 0.099 0.000 1.181 155 A CA 1.063 53.145 52.037 0.076 0.000 0.620 155 A CB -0.997 18.040 19.000 0.061 0.000 0.819 155 A HN 0.365 nan 8.150 nan 0.000 0.442 156 Y N 0.709 121.016 120.300 0.011 0.000 2.200 156 Y HA -0.125 4.424 4.550 -0.003 0.000 0.290 156 Y C 1.959 177.871 175.900 0.020 0.000 1.137 156 Y CA 1.700 59.793 58.100 -0.013 0.000 1.163 156 Y CB -0.230 38.168 38.460 -0.104 0.000 0.988 156 Y HN 0.214 nan 8.280 nan 0.000 0.518 157 L N -0.002 121.288 121.223 0.111 0.000 2.079 157 L HA -0.267 4.069 4.340 -0.007 0.000 0.210 157 L C 2.293 179.136 176.870 -0.045 0.000 1.081 157 L CA 1.780 56.646 54.840 0.043 0.000 0.752 157 L CB -0.609 41.519 42.059 0.115 0.000 0.896 157 L HN 0.163 nan 8.230 nan 0.000 0.433 158 K N -0.139 120.247 120.400 -0.024 0.000 2.147 158 K HA -0.145 4.171 4.320 -0.007 0.000 0.205 158 K C 2.267 178.827 176.600 -0.066 0.000 1.049 158 K CA 1.052 57.321 56.287 -0.030 0.000 0.936 158 K CB -0.114 32.383 32.500 -0.006 0.000 0.722 158 K HN 0.239 nan 8.250 nan 0.000 0.446 159 R N 0.218 120.642 120.500 -0.126 0.000 2.092 159 R HA -0.079 4.257 4.340 -0.007 0.000 0.231 159 R C 2.444 178.646 176.300 -0.165 0.000 1.119 159 R CA 1.187 57.199 56.100 -0.147 0.000 0.970 159 R CB -0.380 29.784 30.300 -0.226 0.000 0.864 159 R HN 0.240 nan 8.270 nan 0.000 0.440 160 C N 0.490 119.623 119.300 -0.278 0.000 2.436 160 C HA -0.102 4.354 4.460 -0.007 0.000 0.277 160 C C 2.424 177.376 174.990 -0.063 0.000 1.241 160 C CA 0.398 59.301 59.018 -0.192 0.000 1.721 160 C CB -0.840 26.789 27.740 -0.185 0.000 2.043 160 C HN 0.394 nan 8.230 nan 0.000 0.472 161 L N 0.748 121.940 121.223 -0.052 0.000 2.064 161 L HA -0.265 4.071 4.340 -0.007 0.000 0.216 161 L C 2.518 179.378 176.870 -0.017 0.000 1.077 161 L CA 1.775 56.601 54.840 -0.023 0.000 0.766 161 L CB -1.300 40.747 42.059 -0.019 0.000 0.890 161 L HN 0.499 nan 8.230 nan 0.000 0.435 162 Q N -1.399 118.388 119.800 -0.021 0.000 1.917 162 Q HA -0.238 4.098 4.340 -0.007 0.000 0.205 162 Q C 2.249 178.234 176.000 -0.025 0.000 0.988 162 Q CA 1.956 57.741 55.803 -0.030 0.000 0.851 162 Q CB -0.352 28.363 28.738 -0.038 0.000 0.916 162 Q HN 0.545 nan 8.270 nan 0.000 0.424 163 H N 0.035 119.065 119.070 -0.067 0.000 2.431 163 H HA -0.082 4.467 4.556 -0.013 0.000 0.297 163 H C 0.255 175.555 175.328 -0.047 0.000 1.115 163 H CA 1.127 57.140 56.048 -0.057 0.000 1.277 163 H CB 0.233 29.950 29.762 -0.076 0.000 1.372 163 H HN 0.208 nan 8.280 nan 0.000 0.516 164 Q N -0.062 119.782 119.800 0.074 0.000 2.282 164 Q HA 0.074 4.410 4.340 -0.007 0.000 0.260 164 Q C 0.622 176.630 176.000 0.013 0.000 0.964 164 Q CA -0.681 55.144 55.803 0.036 0.000 0.880 164 Q CB 1.850 30.598 28.738 0.016 0.000 1.286 164 Q HN 0.347 nan 8.270 nan 0.000 0.445 165 E N 0.856 121.062 120.200 0.010 0.000 2.001 165 E HA -0.096 4.250 4.350 -0.007 0.000 0.195 165 E C 1.014 177.618 176.600 0.006 0.000 1.002 165 E CA 1.085 57.488 56.400 0.004 0.000 0.819 165 E CB -0.421 29.282 29.700 0.004 0.000 0.769 165 E HN 0.490 nan 8.360 nan 0.000 0.454 166 V N 1.108 121.027 119.914 0.009 0.000 2.509 166 V HA 0.264 4.380 4.120 -0.007 0.000 0.284 166 V C 0.267 176.372 176.094 0.018 0.000 1.047 166 V CA -1.205 61.103 62.300 0.014 0.000 0.952 166 V CB 0.919 32.752 31.823 0.015 0.000 0.988 166 V HN 0.175 nan 8.190 nan 0.000 0.469 167 K N 3.899 124.313 120.400 0.023 0.000 2.295 167 K HA 0.473 4.789 4.320 -0.007 0.000 0.270 167 K C -2.576 174.048 176.600 0.040 0.000 1.011 167 K CA -1.243 55.058 56.287 0.023 0.000 0.953 167 K CB -0.019 32.494 32.500 0.021 0.000 0.956 167 K HN 0.509 nan 8.250 nan 0.000 0.477 168 P HA -0.071 nan 4.420 nan 0.000 0.269 168 P C -1.293 176.055 177.300 0.081 0.000 1.209 168 P CA -0.125 63.005 63.100 0.051 0.000 0.776 168 P CB 0.154 31.876 31.700 0.037 0.000 0.876 169 Y N 2.351 122.627 120.300 -0.040 0.000 2.480 169 Y HA 0.203 4.750 4.550 -0.005 0.000 0.341 169 Y C 0.508 176.355 175.900 -0.088 0.000 1.031 169 Y CA 0.108 58.177 58.100 -0.052 0.000 1.295 169 Y CB -0.023 38.405 38.460 -0.054 0.000 1.162 169 Y HN 0.254 nan 8.280 nan 0.000 0.523 170 T N 5.510 119.831 114.554 -0.388 0.000 2.738 170 T HA 0.419 4.765 4.350 -0.007 0.000 0.298 170 T C -0.901 173.557 174.700 -0.404 0.000 0.962 170 T CA -0.829 61.097 62.100 -0.290 0.000 0.972 170 T CB 0.770 69.538 68.868 -0.167 0.000 0.928 170 T HN 0.459 nan 8.240 nan 0.000 0.474 171 L N 4.049 125.078 121.223 -0.324 0.000 2.295 171 L HA 0.701 5.037 4.340 -0.007 0.000 0.281 171 L C 0.066 176.847 176.870 -0.149 0.000 1.018 171 L CA -0.899 53.767 54.840 -0.290 0.000 0.841 171 L CB 0.513 42.345 42.059 -0.378 0.000 1.218 171 L HN 0.937 nan 8.230 nan 0.000 0.424 172 A N 6.450 129.125 122.820 -0.242 0.000 2.320 172 A HA 0.621 4.937 4.320 -0.007 0.000 0.287 172 A C -0.636 176.760 177.584 -0.314 0.000 1.181 172 A CA -0.382 51.419 52.037 -0.392 0.000 0.831 172 A CB -0.028 18.422 19.000 -0.918 0.000 1.102 172 A HN 0.703 nan 8.150 nan 0.000 0.513 173 L N 2.402 123.535 121.223 -0.150 0.000 2.282 173 L HA 0.703 5.039 4.340 -0.007 0.000 0.288 173 L C 0.355 177.137 176.870 -0.146 0.000 1.033 173 L CA -0.198 54.587 54.840 -0.092 0.000 0.807 173 L CB 1.518 43.583 42.059 0.010 0.000 1.209 173 L HN 0.793 nan 8.230 nan 0.000 0.423 174 A N 2.809 125.547 122.820 -0.137 0.000 2.515 174 A HA 0.778 5.094 4.320 -0.007 0.000 0.298 174 A C -1.053 176.513 177.584 -0.031 0.000 1.059 174 A CA -0.521 51.473 52.037 -0.071 0.000 0.698 174 A CB 1.052 20.077 19.000 0.041 0.000 1.289 174 A HN 0.390 nan 8.150 nan 0.000 0.404 175 F N 1.344 121.369 119.950 0.125 0.000 2.450 175 F HA 0.259 4.782 4.527 -0.006 0.000 0.339 175 F C 1.806 177.647 175.800 0.068 0.000 1.146 175 F CA -0.041 58.016 58.000 0.096 0.000 1.267 175 F CB 0.695 39.738 39.000 0.072 0.000 1.178 175 F HN 0.757 nan 8.300 nan 0.000 0.585 176 K N 0.745 121.316 120.400 0.286 0.000 2.113 176 K HA -0.245 4.071 4.320 -0.007 0.000 0.208 176 K C 1.574 178.215 176.600 0.068 0.000 1.047 176 K CA 2.088 58.449 56.287 0.123 0.000 0.928 176 K CB -0.118 32.463 32.500 0.135 0.000 0.716 176 K HN 0.575 nan 8.250 nan 0.000 0.446 177 E N 0.861 121.139 120.200 0.129 0.000 2.150 177 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 177 E C 1.686 178.343 176.600 0.095 0.000 0.985 177 E CA 1.023 57.469 56.400 0.077 0.000 0.814 177 E CB 0.040 29.758 29.700 0.030 0.000 0.752 177 E HN 0.286 nan 8.360 nan 0.000 0.466 178 Q N -0.302 119.602 119.800 0.175 0.000 2.472 178 Q HA 0.013 4.349 4.340 -0.007 0.000 0.208 178 Q C -0.178 175.878 176.000 0.094 0.000 0.958 178 Q CA 0.070 55.967 55.803 0.156 0.000 0.932 178 Q CB 0.369 29.258 28.738 0.252 0.000 1.007 178 Q HN 0.195 nan 8.270 nan 0.000 0.508 179 I N 0.666 121.243 120.570 0.013 0.000 2.441 179 I HA 0.045 4.211 4.170 -0.007 0.000 0.287 179 I C 0.114 176.207 176.117 -0.039 0.000 1.049 179 I CA -0.219 61.041 61.300 -0.067 0.000 1.381 179 I CB 0.397 38.203 38.000 -0.322 0.000 1.409 179 I HN 0.091 nan 8.210 nan 0.000 0.523 180 C N 5.833 125.128 119.300 -0.008 0.000 2.595 180 C HA 0.394 4.850 4.460 -0.007 0.000 0.338 180 C C 1.858 176.863 174.990 0.024 0.000 1.219 180 C CA -0.670 58.350 59.018 0.004 0.000 1.811 180 C CB 2.010 29.753 27.740 0.005 0.000 2.313 180 C HN 0.865 nan 8.230 nan 0.000 0.499 181 L N 1.201 122.443 121.223 0.031 0.000 1.950 181 L HA 0.080 4.416 4.340 -0.007 0.000 0.210 181 L C 1.136 178.066 176.870 0.101 0.000 1.079 181 L CA 2.199 57.076 54.840 0.061 0.000 0.754 181 L CB -0.394 41.691 42.059 0.043 0.000 0.889 181 L HN 0.907 nan 8.230 nan 0.000 0.433 182 Q N -0.741 119.090 119.800 0.053 0.000 2.356 182 Q HA 0.592 4.928 4.340 -0.007 0.000 0.270 182 Q C -1.279 174.724 176.000 0.006 0.000 1.058 182 Q CA -0.518 55.302 55.803 0.028 0.000 0.802 182 Q CB 1.773 30.497 28.738 -0.023 0.000 1.303 182 Q HN 0.141 nan 8.270 nan 0.000 0.444 183 V N 3.800 123.715 119.914 0.002 0.000 2.435 183 V HA 0.541 4.657 4.120 -0.007 0.000 0.290 183 V C -2.188 173.888 176.094 -0.029 0.000 1.030 183 V CA -1.762 60.526 62.300 -0.020 0.000 0.881 183 V CB 1.794 33.600 31.823 -0.028 0.000 0.983 183 V HN 0.920 nan 8.190 nan 0.000 0.445 184 P HA 0.397 nan 4.420 nan 0.000 0.265 184 P C -0.565 176.717 177.300 -0.031 0.000 1.193 184 P CA 0.481 63.562 63.100 -0.031 0.000 0.765 184 P CB 0.434 32.117 31.700 -0.029 0.000 0.823 185 V N 1.960 121.858 119.914 -0.028 0.000 3.130 185 V HA 0.566 4.682 4.120 -0.007 0.000 0.310 185 V C -0.226 175.857 176.094 -0.019 0.000 1.158 185 V CA -0.962 61.324 62.300 -0.022 0.000 1.029 185 V CB 2.045 33.858 31.823 -0.018 0.000 1.057 185 V HN 0.322 nan 8.190 nan 0.000 0.436 190 M N 1.269 120.883 119.600 0.023 0.000 2.321 190 M HA 0.503 4.979 4.480 -0.007 0.000 0.315 190 M C -0.520 175.799 176.300 0.032 0.000 1.052 190 M CA -0.534 54.783 55.300 0.028 0.000 0.936 190 M CB 1.646 34.270 32.600 0.041 0.000 1.639 190 M HN 0.134 nan 8.290 nan 0.000 0.433 191 K N 1.289 121.705 120.400 0.027 0.000 2.102 191 K HA 0.646 4.962 4.320 -0.007 0.000 0.244 191 K C -0.240 176.367 176.600 0.013 0.000 1.021 191 K CA -0.664 55.642 56.287 0.032 0.000 0.913 191 K CB 1.193 33.711 32.500 0.030 0.000 1.062 191 K HN 0.592 nan 8.250 nan 0.000 0.485 192 V N -1.526 118.391 119.914 0.006 0.000 2.581 192 V HA 0.192 4.308 4.120 -0.007 0.000 0.303 192 V C 0.439 176.455 176.094 -0.129 0.000 1.041 192 V CA -0.714 61.545 62.300 -0.069 0.000 0.907 192 V CB 1.720 33.503 31.823 -0.068 0.000 0.994 192 V HN 0.647 nan 8.190 nan 0.000 0.442 193 D N 1.652 121.890 120.400 -0.269 0.000 2.182 193 D HA -0.053 4.583 4.640 -0.007 0.000 0.201 193 D C 0.621 176.779 176.300 -0.236 0.000 0.986 193 D CA 1.928 55.723 54.000 -0.342 0.000 0.847 193 D CB 0.555 40.830 40.800 -0.875 0.000 0.942 193 D HN 0.895 nan 8.370 nan 0.000 0.467 194 E N -0.624 119.428 120.200 -0.247 0.000 2.400 194 E HA 0.273 4.619 4.350 -0.007 0.000 0.285 194 E C -1.659 174.853 176.600 -0.145 0.000 1.005 194 E CA -0.584 55.749 56.400 -0.112 0.000 0.816 194 E CB 2.137 31.838 29.700 0.001 0.000 1.220 194 E HN -0.154 nan 8.360 nan 0.000 0.426 195 V N 1.657 121.521 119.914 -0.083 0.000 2.540 195 V HA 0.660 4.776 4.120 -0.007 0.000 0.302 195 V C -0.546 175.543 176.094 -0.007 0.000 1.035 195 V CA -0.787 61.436 62.300 -0.128 0.000 0.873 195 V CB 1.105 32.860 31.823 -0.112 0.000 0.992 195 V HN 0.574 nan 8.190 nan 0.000 0.428 196 L N 5.918 127.114 121.223 -0.045 0.000 2.344 196 L HA 0.887 5.224 4.340 -0.007 0.000 0.272 196 L C -0.201 176.718 176.870 0.082 0.000 1.035 196 L CA -0.599 54.209 54.840 -0.054 0.000 0.807 196 L CB 1.755 43.780 42.059 -0.057 0.000 1.237 196 L HN 1.014 nan 8.230 nan 0.000 0.442 197 Y N -0.094 120.192 120.300 -0.024 0.000 3.024 197 Y HA 0.565 5.111 4.550 -0.007 0.000 0.383 197 Y C -0.702 175.214 175.900 0.026 0.000 1.352 197 Y CA -1.160 56.942 58.100 0.004 0.000 1.115 197 Y CB 0.583 39.055 38.460 0.019 0.000 2.400 197 Y HN 0.680 nan 8.280 nan 0.000 0.394 198 E N 0.000 120.422 120.200 0.369 0.000 2.725 198 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 198 E CA 0.000 56.547 56.400 0.246 0.000 0.976 198 E CB 0.000 29.724 29.700 0.039 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440