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 3edt_1_B DATA FIRST_RESID 210 DATA SEQUENCE GLVPRGSAVP LCKQALEDLE KTSGHDHPDV ATMLNILALV YRDQNKYKEA DATA SEQUENCE AHLLNDALAI REKTLGKDHP AVAATLNNLA VLYGKRGKYK EAEPLCKRAL DATA SEQUENCE EIREKVLGKF HPDVAKQLNN LALLCQNQGK AEEVEYYYRR ALEIYATRLG DATA SEQUENCE PDDPNVAKTK NNLASCYLKQ GKYQDAETLY KEILTRAHEK EFGSVNGDNK DATA SEQUENCE PIWMHAEERE ESKDKRRDXX XXXXXXXXXX ACKVDSPTVN TTLRSLGALY DATA SEQUENCE RRQGKLEAAH TLEDCASRNR 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 210 G HA2 0.000 nan 3.960 nan 0.000 0.244 210 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 210 G C 0.000 174.894 174.900 -0.009 0.000 0.946 210 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 211 L N -0.131 121.088 121.223 -0.007 0.000 2.376 211 L HA 0.715 5.059 4.340 0.006 0.000 0.219 211 L C 1.331 178.192 176.870 -0.014 0.000 1.133 211 L CA 2.072 56.908 54.840 -0.007 0.000 0.816 211 L CB -1.068 40.989 42.059 -0.002 0.000 0.933 211 L HN 1.305 nan 8.230 nan 0.000 0.449 212 V N -1.902 117.998 119.914 -0.023 0.000 2.459 212 V HA 0.771 4.895 4.120 0.006 0.000 0.295 212 V C -1.124 174.948 176.094 -0.037 0.000 1.029 212 V CA -1.385 60.896 62.300 -0.031 0.000 0.874 212 V CB 0.703 32.501 31.823 -0.041 0.000 0.985 212 V HN 0.300 nan 8.190 nan 0.000 0.438 213 P HA 0.431 nan 4.420 nan 0.000 0.265 213 P C 0.929 178.201 177.300 -0.046 0.000 1.187 213 P CA 0.995 64.075 63.100 -0.034 0.000 0.766 213 P CB 0.309 31.992 31.700 -0.028 0.000 0.820 214 R N 2.129 122.603 120.500 -0.043 0.000 2.249 214 R HA 0.177 4.521 4.340 0.006 0.000 0.230 214 R C 1.292 177.557 176.300 -0.058 0.000 1.121 214 R CA 1.693 57.762 56.100 -0.052 0.000 0.997 214 R CB -0.919 29.358 30.300 -0.038 0.000 0.867 214 R HN 0.972 nan 8.270 nan 0.000 0.465 215 G N -2.314 106.457 108.800 -0.049 0.000 2.420 215 G HA2 0.439 4.402 3.960 0.006 0.000 0.331 215 G HA3 0.439 4.402 3.960 0.006 0.000 0.331 215 G C 0.848 175.719 174.900 -0.049 0.000 1.168 215 G CA 0.798 45.871 45.100 -0.045 0.000 0.936 215 G HN 1.243 nan 8.290 nan 0.000 0.479 216 S N -0.772 114.899 115.700 -0.048 0.000 2.242 216 S HA -0.365 4.109 4.470 0.006 0.000 0.233 216 S C 2.133 176.698 174.600 -0.057 0.000 1.183 216 S CA 1.767 59.940 58.200 -0.044 0.000 1.639 216 S CB -1.670 61.511 63.200 -0.032 0.000 2.135 216 S HN 2.234 nan 8.310 nan 0.000 0.602 217 A N 1.461 124.237 122.820 -0.074 0.000 1.940 217 A HA 0.186 4.510 4.320 0.006 0.000 0.219 217 A C 2.354 179.869 177.584 -0.114 0.000 1.176 217 A CA 2.195 54.180 52.037 -0.088 0.000 0.631 217 A CB -0.910 18.030 19.000 -0.099 0.000 0.814 217 A HN 1.203 nan 8.150 nan 0.000 0.446 218 V N 0.324 120.143 119.914 -0.157 0.000 2.270 218 V HA -0.129 3.995 4.120 0.006 0.000 0.245 218 V C -0.101 175.948 176.094 -0.075 0.000 1.043 218 V CA 2.318 64.508 62.300 -0.183 0.000 1.014 218 V CB -1.485 30.163 31.823 -0.291 0.000 0.645 218 V HN 0.363 nan 8.190 nan 0.000 0.447 219 P HA -0.151 nan 4.420 nan 0.000 0.216 219 P C 1.884 179.175 177.300 -0.016 0.000 1.153 219 P CA 1.524 64.612 63.100 -0.020 0.000 0.858 219 P CB -0.066 31.623 31.700 -0.019 0.000 0.789 220 L N -1.814 119.393 121.223 -0.026 0.000 2.093 220 L HA -0.167 4.177 4.340 0.006 0.000 0.208 220 L C 2.598 179.460 176.870 -0.014 0.000 1.085 220 L CA 1.252 56.080 54.840 -0.019 0.000 0.755 220 L CB -1.068 40.977 42.059 -0.023 0.000 0.904 220 L HN 0.068 nan 8.230 nan 0.000 0.435 221 C N -0.056 119.232 119.300 -0.020 0.000 2.453 221 C HA -0.148 4.315 4.460 0.006 0.000 0.277 221 C C 2.849 177.846 174.990 0.012 0.000 1.262 221 C CA 0.723 59.737 59.018 -0.007 0.000 1.718 221 C CB -0.475 27.255 27.740 -0.017 0.000 2.031 221 C HN 0.410 nan 8.230 nan 0.000 0.480 222 K N 0.058 120.468 120.400 0.017 0.000 2.074 222 K HA -0.195 4.128 4.320 0.006 0.000 0.209 222 K C 2.391 179.006 176.600 0.026 0.000 1.048 222 K CA 1.365 57.672 56.287 0.035 0.000 0.926 222 K CB -0.148 32.376 32.500 0.040 0.000 0.713 222 K HN 0.445 nan 8.250 nan 0.000 0.444 223 Q N -0.177 119.631 119.800 0.013 0.000 2.020 223 Q HA -0.136 4.208 4.340 0.006 0.000 0.202 223 Q C 2.206 178.212 176.000 0.010 0.000 0.982 223 Q CA 1.828 57.637 55.803 0.010 0.000 0.838 223 Q CB -0.397 28.343 28.738 0.003 0.000 0.899 223 Q HN 0.362 nan 8.270 nan 0.000 0.423 224 A N 0.825 123.649 122.820 0.007 0.000 1.917 224 A HA -0.212 4.112 4.320 0.006 0.000 0.219 224 A C 2.151 179.741 177.584 0.010 0.000 1.182 224 A CA 1.621 53.661 52.037 0.005 0.000 0.633 224 A CB -0.758 18.244 19.000 0.003 0.000 0.819 224 A HN 0.364 nan 8.150 nan 0.000 0.448 225 L N -0.218 121.016 121.223 0.019 0.000 2.027 225 L HA -0.134 4.209 4.340 0.006 0.000 0.206 225 L C 2.360 179.248 176.870 0.030 0.000 1.074 225 L CA 2.633 57.490 54.840 0.027 0.000 0.745 225 L CB -0.536 41.549 42.059 0.044 0.000 0.898 225 L HN 0.581 nan 8.230 nan 0.000 0.433 226 E N -0.794 119.425 120.200 0.032 0.000 2.153 226 E HA -0.254 4.100 4.350 0.006 0.000 0.194 226 E C 1.598 178.209 176.600 0.017 0.000 0.988 226 E CA 1.392 57.811 56.400 0.031 0.000 0.811 226 E CB -0.045 29.672 29.700 0.027 0.000 0.746 226 E HN 0.588 nan 8.360 nan 0.000 0.466 227 D N 0.482 120.887 120.400 0.009 0.000 2.117 227 D HA -0.156 4.488 4.640 0.006 0.000 0.197 227 D C 2.122 178.415 176.300 -0.011 0.000 0.987 227 D CA 0.798 54.797 54.000 -0.002 0.000 0.829 227 D CB -0.156 40.641 40.800 -0.004 0.000 0.961 227 D HN 0.279 nan 8.370 nan 0.000 0.460 228 L N 0.762 121.979 121.223 -0.011 0.000 2.056 228 L HA -0.121 4.222 4.340 0.006 0.000 0.207 228 L C 2.366 179.217 176.870 -0.032 0.000 1.078 228 L CA 1.000 55.822 54.840 -0.030 0.000 0.749 228 L CB -0.288 41.759 42.059 -0.019 0.000 0.901 228 L HN -0.036 nan 8.230 nan 0.000 0.433 229 E N 0.208 120.411 120.200 0.004 0.000 2.118 229 E HA -0.263 4.090 4.350 0.006 0.000 0.195 229 E C 2.071 178.680 176.600 0.015 0.000 0.992 229 E CA 1.284 57.703 56.400 0.032 0.000 0.804 229 E CB 0.020 29.769 29.700 0.082 0.000 0.741 229 E HN 0.405 nan 8.360 nan 0.000 0.458 230 K N -0.354 120.048 120.400 0.003 0.000 2.296 230 K HA -0.014 4.309 4.320 0.006 0.000 0.200 230 K C 1.930 178.517 176.600 -0.023 0.000 1.048 230 K CA 1.127 57.411 56.287 -0.004 0.000 0.966 230 K CB 0.255 32.754 32.500 -0.003 0.000 0.754 230 K HN 0.031 nan 8.250 nan 0.000 0.466 231 T N -0.574 113.953 114.554 -0.045 0.000 2.953 231 T HA 0.020 4.374 4.350 0.006 0.000 0.247 231 T C 1.594 176.231 174.700 -0.107 0.000 1.029 231 T CA 0.804 62.862 62.100 -0.070 0.000 1.144 231 T CB 0.193 69.011 68.868 -0.082 0.000 0.870 231 T HN -0.029 nan 8.240 nan 0.000 0.446 232 S N -0.140 115.468 115.700 -0.154 0.000 2.603 232 S HA 0.540 5.014 4.470 0.006 0.000 0.232 232 S C 0.713 175.262 174.600 -0.085 0.000 1.016 232 S CA 0.043 58.099 58.200 -0.239 0.000 0.976 232 S CB 0.614 63.386 63.200 -0.713 0.000 0.921 232 S HN 0.840 nan 8.310 nan 0.000 0.516 233 G N 1.225 110.012 108.800 -0.022 0.000 2.814 233 G HA2 -0.265 3.698 3.960 0.006 0.000 0.677 233 G HA3 -0.265 3.698 3.960 0.006 0.000 0.677 233 G C 0.044 174.995 174.900 0.085 0.000 1.429 233 G CA 0.113 45.241 45.100 0.046 0.000 0.868 233 G HN 0.410 nan 8.290 nan 0.000 0.553 234 H N 0.167 119.252 119.070 0.025 0.000 2.357 234 H HA 0.037 4.597 4.556 0.006 0.000 0.301 234 H C 1.433 176.787 175.328 0.044 0.000 1.082 234 H CA 2.045 58.111 56.048 0.029 0.000 1.342 234 H CB 0.220 29.992 29.762 0.018 0.000 1.389 234 H HN 0.386 nan 8.280 nan 0.000 0.511 235 D N 0.531 120.964 120.400 0.056 0.000 3.032 235 D HA 0.038 4.682 4.640 0.006 0.000 0.241 235 D C -0.513 175.798 176.300 0.019 0.000 1.196 235 D CA 0.257 54.258 54.000 0.001 0.000 0.927 235 D CB -0.678 40.150 40.800 0.046 0.000 1.129 235 D HN 0.478 nan 8.370 nan 0.000 0.458 236 H N 0.244 119.250 119.070 -0.106 0.000 2.529 236 H HA 0.165 4.724 4.556 0.006 0.000 0.348 236 H C -1.788 173.480 175.328 -0.100 0.000 1.079 236 H CA -2.071 53.927 56.048 -0.082 0.000 1.198 236 H CB 2.680 32.407 29.762 -0.058 0.000 1.521 236 H HN -0.161 nan 8.280 nan 0.000 0.514 237 P HA -0.188 nan 4.420 nan 0.000 0.217 237 P C 0.779 178.046 177.300 -0.055 0.000 1.151 237 P CA 1.221 64.195 63.100 -0.210 0.000 0.849 237 P CB 0.511 32.037 31.700 -0.290 0.000 0.787 238 D N -0.757 119.714 120.400 0.119 0.000 2.144 238 D HA -0.098 4.545 4.640 0.006 0.000 0.199 238 D C 2.049 178.386 176.300 0.061 0.000 0.984 238 D CA 0.837 54.919 54.000 0.138 0.000 0.834 238 D CB -0.770 40.165 40.800 0.225 0.000 0.955 238 D HN 0.037 nan 8.370 nan 0.000 0.465 239 V N 1.322 121.268 119.914 0.053 0.000 2.358 239 V HA -0.211 3.913 4.120 0.006 0.000 0.246 239 V C 2.553 178.613 176.094 -0.058 0.000 1.047 239 V CA 1.688 63.972 62.300 -0.027 0.000 1.035 239 V CB -0.905 30.860 31.823 -0.097 0.000 0.658 239 V HN 0.174 nan 8.190 nan 0.000 0.452 240 A N 0.091 122.864 122.820 -0.077 0.000 1.908 240 A HA -0.246 4.077 4.320 0.006 0.000 0.218 240 A C 2.409 179.969 177.584 -0.040 0.000 1.181 240 A CA 2.642 54.634 52.037 -0.075 0.000 0.627 240 A CB -1.058 17.886 19.000 -0.094 0.000 0.818 240 A HN 0.505 nan 8.150 nan 0.000 0.445 241 T N -0.630 113.908 114.554 -0.027 0.000 2.746 241 T HA -0.156 4.197 4.350 0.006 0.000 0.267 241 T C 1.914 176.615 174.700 0.002 0.000 1.039 241 T CA 1.869 63.962 62.100 -0.011 0.000 1.142 241 T CB -0.248 68.618 68.868 -0.004 0.000 0.866 241 T HN 0.415 nan 8.240 nan 0.000 0.444 242 M N 0.986 120.589 119.600 0.005 0.000 2.175 242 M HA 0.157 4.641 4.480 0.006 0.000 0.264 242 M C 1.848 178.162 176.300 0.024 0.000 1.063 242 M CA 1.291 56.600 55.300 0.014 0.000 1.119 242 M CB -0.822 31.786 32.600 0.014 0.000 1.377 242 M HN 0.167 nan 8.290 nan 0.000 0.415 243 L N -0.410 120.824 121.223 0.018 0.000 2.079 243 L HA -0.263 4.081 4.340 0.006 0.000 0.210 243 L C 2.186 179.080 176.870 0.040 0.000 1.081 243 L CA 1.715 56.576 54.840 0.034 0.000 0.752 243 L CB -0.886 41.180 42.059 0.012 0.000 0.896 243 L HN 0.491 nan 8.230 nan 0.000 0.433 244 N N 0.075 118.787 118.700 0.020 0.000 2.142 244 N HA -0.140 4.604 4.740 0.006 0.000 0.186 244 N C 1.937 177.468 175.510 0.034 0.000 1.023 244 N CA 0.769 53.831 53.050 0.021 0.000 0.852 244 N CB 0.052 38.541 38.487 0.004 0.000 0.998 244 N HN 0.183 nan 8.380 nan 0.000 0.424 245 I N 0.355 120.943 120.570 0.029 0.000 2.226 245 I HA -0.238 3.935 4.170 0.006 0.000 0.245 245 I C 2.086 178.227 176.117 0.040 0.000 1.100 245 I CA 0.610 61.926 61.300 0.027 0.000 1.374 245 I CB -0.183 37.827 38.000 0.016 0.000 1.057 245 I HN 0.269 nan 8.210 nan 0.000 0.413 246 L N 1.164 122.423 121.223 0.060 0.000 2.131 246 L HA -0.116 4.228 4.340 0.006 0.000 0.210 246 L C 2.463 179.450 176.870 0.195 0.000 1.092 246 L CA 2.014 56.913 54.840 0.098 0.000 0.759 246 L CB -0.832 41.307 42.059 0.133 0.000 0.903 246 L HN 0.185 nan 8.230 nan 0.000 0.435 247 A N -1.065 121.854 122.820 0.166 0.000 1.969 247 A HA -0.137 4.187 4.320 0.006 0.000 0.218 247 A C 2.203 179.871 177.584 0.141 0.000 1.169 247 A CA 1.532 53.674 52.037 0.175 0.000 0.635 247 A CB -0.752 18.302 19.000 0.090 0.000 0.810 247 A HN 0.446 nan 8.150 nan 0.000 0.445 248 L N -0.344 120.931 121.223 0.087 0.000 2.093 248 L HA -0.079 4.264 4.340 0.006 0.000 0.208 248 L C 2.389 179.285 176.870 0.043 0.000 1.085 248 L CA 1.503 56.378 54.840 0.059 0.000 0.755 248 L CB -0.275 41.805 42.059 0.035 0.000 0.904 248 L HN 0.161 nan 8.230 nan 0.000 0.435 249 V N -1.328 118.596 119.914 0.018 0.000 2.343 249 V HA -0.324 3.799 4.120 0.006 0.000 0.247 249 V C 2.165 178.211 176.094 -0.080 0.000 1.051 249 V CA 1.895 64.159 62.300 -0.059 0.000 1.036 249 V CB -0.786 30.959 31.823 -0.131 0.000 0.654 249 V HN 0.440 nan 8.190 nan 0.000 0.451 250 Y N -0.423 119.865 120.300 -0.020 0.000 2.293 250 Y HA -0.127 4.426 4.550 0.006 0.000 0.291 250 Y C 2.796 178.649 175.900 -0.078 0.000 1.137 250 Y CA 1.431 59.506 58.100 -0.042 0.000 1.202 250 Y CB -0.077 38.370 38.460 -0.022 0.000 0.990 250 Y HN 0.007 nan 8.280 nan 0.000 0.537 251 R N 0.584 121.151 120.500 0.111 0.000 2.115 251 R HA -0.161 4.182 4.340 0.006 0.000 0.226 251 R C 1.380 177.678 176.300 -0.003 0.000 1.100 251 R CA 1.601 57.730 56.100 0.049 0.000 0.980 251 R CB -0.462 29.911 30.300 0.121 0.000 0.875 251 R HN 0.338 nan 8.270 nan 0.000 0.445 252 D N 0.360 120.762 120.400 0.004 0.000 2.263 252 D HA -0.133 4.511 4.640 0.006 0.000 0.208 252 D C 1.004 177.279 176.300 -0.042 0.000 0.971 252 D CA 1.090 55.082 54.000 -0.012 0.000 0.867 252 D CB 0.218 41.008 40.800 -0.017 0.000 0.929 252 D HN 0.287 nan 8.370 nan 0.000 0.492 253 Q N -0.608 119.154 119.800 -0.064 0.000 2.280 253 Q HA 0.165 4.509 4.340 0.006 0.000 0.201 253 Q C -0.139 175.778 176.000 -0.139 0.000 0.890 253 Q CA -0.126 55.631 55.803 -0.078 0.000 0.947 253 Q CB 0.466 29.164 28.738 -0.066 0.000 1.081 253 Q HN 0.133 nan 8.270 nan 0.000 0.502 254 N N 0.787 119.337 118.700 -0.251 0.000 2.741 254 N HA -0.174 4.570 4.740 0.006 0.000 0.251 254 N C -0.879 174.175 175.510 -0.761 0.000 1.112 254 N CA 1.040 53.722 53.050 -0.613 0.000 0.750 254 N CB -0.953 37.334 38.487 -0.334 0.000 1.119 254 N HN 0.295 nan 8.380 nan 0.000 0.561 255 K N 0.661 120.837 120.400 -0.373 0.000 2.187 255 K HA 0.143 4.466 4.320 0.006 0.000 0.242 255 K C 0.708 177.216 176.600 -0.152 0.000 1.179 255 K CA -0.199 55.982 56.287 -0.178 0.000 1.097 255 K CB -0.111 32.446 32.500 0.095 0.000 1.634 255 K HN 0.298 nan 8.250 nan 0.000 0.335 256 Y N 1.625 121.948 120.300 0.039 0.000 2.220 256 Y HA -0.268 4.284 4.550 0.004 0.000 0.291 256 Y C 2.350 178.257 175.900 0.012 0.000 1.129 256 Y CA 0.727 58.843 58.100 0.026 0.000 1.161 256 Y CB 0.003 38.480 38.460 0.029 0.000 0.997 256 Y HN 0.358 nan 8.280 nan 0.000 0.522 257 K N 0.944 121.437 120.400 0.154 0.000 2.032 257 K HA -0.234 4.090 4.320 0.006 0.000 0.209 257 K C 1.402 178.008 176.600 0.010 0.000 1.048 257 K CA 2.036 58.377 56.287 0.091 0.000 0.927 257 K CB -0.630 31.902 32.500 0.052 0.000 0.712 257 K HN 0.319 nan 8.250 nan 0.000 0.441 258 E N 1.288 121.413 120.200 -0.125 0.000 2.106 258 E HA -0.045 4.309 4.350 0.006 0.000 0.192 258 E C 2.113 178.512 176.600 -0.334 0.000 0.984 258 E CA 1.447 57.635 56.400 -0.352 0.000 0.806 258 E CB -0.290 28.963 29.700 -0.745 0.000 0.750 258 E HN 0.513 nan 8.360 nan 0.000 0.458 259 A N 0.931 123.641 122.820 -0.185 0.000 1.930 259 A HA -0.029 4.295 4.320 0.006 0.000 0.217 259 A C 2.334 179.917 177.584 -0.002 0.000 1.175 259 A CA 1.606 53.624 52.037 -0.031 0.000 0.627 259 A CB -0.690 18.362 19.000 0.086 0.000 0.815 259 A HN 0.283 nan 8.150 nan 0.000 0.443 260 A N -1.345 121.485 122.820 0.016 0.000 1.930 260 A HA -0.186 4.138 4.320 0.006 0.000 0.217 260 A C 2.120 179.711 177.584 0.012 0.000 1.175 260 A CA 1.610 53.636 52.037 -0.018 0.000 0.627 260 A CB -0.920 18.095 19.000 0.025 0.000 0.815 260 A HN 0.727 nan 8.150 nan 0.000 0.443 261 H N 0.055 119.105 119.070 -0.032 0.000 2.353 261 H HA -0.060 4.499 4.556 0.006 0.000 0.300 261 H C 1.870 177.181 175.328 -0.028 0.000 1.090 261 H CA 1.976 58.010 56.048 -0.024 0.000 1.327 261 H CB -0.101 29.630 29.762 -0.052 0.000 1.383 261 H HN 0.425 nan 8.280 nan 0.000 0.508 262 L N -0.082 121.171 121.223 0.049 0.000 2.109 262 L HA -0.163 4.181 4.340 0.006 0.000 0.207 262 L C 2.729 179.586 176.870 -0.022 0.000 1.086 262 L CA 0.323 55.180 54.840 0.029 0.000 0.760 262 L CB -0.280 41.817 42.059 0.064 0.000 0.910 262 L HN 0.179 nan 8.230 nan 0.000 0.437 263 L N -0.044 121.159 121.223 -0.034 0.000 2.141 263 L HA -0.173 4.170 4.340 0.006 0.000 0.209 263 L C 2.304 179.126 176.870 -0.080 0.000 1.094 263 L CA 1.524 56.332 54.840 -0.054 0.000 0.763 263 L CB -0.861 41.157 42.059 -0.068 0.000 0.908 263 L HN 0.272 nan 8.230 nan 0.000 0.437 264 N N -0.412 118.225 118.700 -0.105 0.000 2.120 264 N HA -0.216 4.528 4.740 0.006 0.000 0.188 264 N C 1.500 176.952 175.510 -0.098 0.000 1.024 264 N CA 1.531 54.516 53.050 -0.108 0.000 0.852 264 N CB -0.093 38.318 38.487 -0.128 0.000 1.003 264 N HN 0.385 nan 8.380 nan 0.000 0.424 265 D N 0.470 120.804 120.400 -0.110 0.000 2.144 265 D HA 0.026 4.670 4.640 0.006 0.000 0.200 265 D C 1.690 177.971 176.300 -0.032 0.000 0.978 265 D CA 0.889 54.860 54.000 -0.049 0.000 0.833 265 D CB -0.073 40.720 40.800 -0.012 0.000 0.961 265 D HN 0.216 nan 8.370 nan 0.000 0.470 266 A N 0.071 122.863 122.820 -0.047 0.000 1.969 266 A HA -0.081 4.243 4.320 0.006 0.000 0.218 266 A C 2.121 179.668 177.584 -0.062 0.000 1.169 266 A CA 1.008 53.010 52.037 -0.058 0.000 0.635 266 A CB -0.644 18.329 19.000 -0.045 0.000 0.810 266 A HN 0.357 nan 8.150 nan 0.000 0.445 267 L N -0.307 120.882 121.223 -0.056 0.000 2.056 267 L HA 0.005 4.349 4.340 0.006 0.000 0.207 267 L C 2.666 179.509 176.870 -0.045 0.000 1.078 267 L CA 2.062 56.871 54.840 -0.052 0.000 0.749 267 L CB -0.797 41.231 42.059 -0.052 0.000 0.901 267 L HN 0.321 nan 8.230 nan 0.000 0.433 268 A N -0.187 122.611 122.820 -0.035 0.000 1.908 268 A HA -0.203 4.121 4.320 0.006 0.000 0.218 268 A C 2.262 179.831 177.584 -0.026 0.000 1.181 268 A CA 2.187 54.212 52.037 -0.020 0.000 0.627 268 A CB -0.932 18.068 19.000 -0.000 0.000 0.818 268 A HN 0.515 nan 8.150 nan 0.000 0.445 269 I N -1.149 119.394 120.570 -0.045 0.000 2.286 269 I HA -0.256 3.917 4.170 0.006 0.000 0.248 269 I C 2.765 178.828 176.117 -0.090 0.000 1.115 269 I CA 1.417 62.672 61.300 -0.075 0.000 1.392 269 I CB -0.282 37.633 38.000 -0.140 0.000 1.065 269 I HN 0.263 nan 8.210 nan 0.000 0.418 270 R N 0.399 120.843 120.500 -0.093 0.000 2.115 270 R HA -0.095 4.248 4.340 0.006 0.000 0.226 270 R C 2.138 178.381 176.300 -0.096 0.000 1.100 270 R CA 0.931 56.961 56.100 -0.117 0.000 0.980 270 R CB -0.103 30.133 30.300 -0.107 0.000 0.875 270 R HN 0.401 nan 8.270 nan 0.000 0.445 271 E N 0.465 120.629 120.200 -0.059 0.000 2.106 271 E HA -0.181 4.173 4.350 0.006 0.000 0.192 271 E C 1.695 178.273 176.600 -0.037 0.000 0.984 271 E CA 1.233 57.611 56.400 -0.038 0.000 0.806 271 E CB 0.188 29.874 29.700 -0.024 0.000 0.750 271 E HN 0.257 nan 8.360 nan 0.000 0.458 272 K N -0.279 120.096 120.400 -0.042 0.000 2.044 272 K HA -0.006 4.318 4.320 0.006 0.000 0.204 272 K C 2.196 178.766 176.600 -0.050 0.000 1.049 272 K CA 1.506 57.773 56.287 -0.034 0.000 0.945 272 K CB 0.055 32.543 32.500 -0.021 0.000 0.724 272 K HN 0.001 nan 8.250 nan 0.000 0.440 273 T N 1.237 115.743 114.554 -0.081 0.000 2.896 273 T HA 0.050 4.404 4.350 0.006 0.000 0.263 273 T C 1.770 176.393 174.700 -0.128 0.000 1.050 273 T CA 0.836 62.872 62.100 -0.107 0.000 1.140 273 T CB 0.040 68.818 68.868 -0.151 0.000 0.877 273 T HN 0.039 nan 8.240 nan 0.000 0.457 274 L N -0.017 121.107 121.223 -0.164 0.000 2.515 274 L HA 0.439 4.783 4.340 0.006 0.000 0.223 274 L C 1.191 178.029 176.870 -0.054 0.000 1.079 274 L CA -0.041 54.669 54.840 -0.217 0.000 0.857 274 L CB -0.118 41.594 42.059 -0.579 0.000 1.050 274 L HN 0.456 nan 8.230 nan 0.000 0.476 275 G N 1.203 109.983 108.800 -0.033 0.000 2.674 275 G HA2 -0.168 3.796 3.960 0.006 0.000 0.686 275 G HA3 -0.168 3.796 3.960 0.006 0.000 0.686 275 G C 0.143 175.058 174.900 0.026 0.000 1.195 275 G CA -0.144 44.962 45.100 0.012 0.000 0.776 275 G HN 0.292 nan 8.290 nan 0.000 0.654 276 K N -0.711 119.698 120.400 0.015 0.000 2.555 276 K HA 0.129 4.452 4.320 0.006 0.000 0.193 276 K C 0.388 176.999 176.600 0.018 0.000 1.032 276 K CA 1.462 57.755 56.287 0.011 0.000 1.004 276 K CB 0.376 32.877 32.500 0.002 0.000 0.804 276 K HN 0.244 nan 8.250 nan 0.000 0.496 277 D N 0.052 120.472 120.400 0.033 0.000 2.513 277 D HA 0.027 4.671 4.640 0.006 0.000 0.222 277 D C -0.590 175.724 176.300 0.025 0.000 1.210 277 D CA -0.175 53.835 54.000 0.017 0.000 0.825 277 D CB 0.105 40.904 40.800 -0.002 0.000 1.037 277 D HN 0.272 nan 8.370 nan 0.000 0.506 278 H N 1.259 120.307 119.070 -0.036 0.000 2.732 278 H HA 0.054 4.614 4.556 0.006 0.000 0.351 278 H C -1.547 173.755 175.328 -0.043 0.000 1.090 278 H CA -0.998 55.027 56.048 -0.039 0.000 1.431 278 H CB 1.829 31.567 29.762 -0.040 0.000 1.447 278 H HN -0.197 nan 8.280 nan 0.000 0.582 279 P HA -0.136 nan 4.420 nan 0.000 0.217 279 P C 0.952 178.288 177.300 0.059 0.000 1.148 279 P CA 1.933 64.975 63.100 -0.097 0.000 0.828 279 P CB 0.078 31.662 31.700 -0.194 0.000 0.783 280 A N -0.911 122.083 122.820 0.289 0.000 2.014 280 A HA -0.089 4.234 4.320 0.006 0.000 0.218 280 A C 2.236 179.863 177.584 0.073 0.000 1.163 280 A CA 1.221 53.359 52.037 0.167 0.000 0.652 280 A CB -1.473 17.613 19.000 0.142 0.000 0.808 280 A HN 0.046 nan 8.150 nan 0.000 0.449 281 V N -0.303 119.665 119.914 0.089 0.000 2.453 281 V HA -0.195 3.928 4.120 0.006 0.000 0.247 281 V C 2.998 179.094 176.094 0.004 0.000 1.048 281 V CA 1.733 64.049 62.300 0.026 0.000 1.049 281 V CB -1.000 30.843 31.823 0.032 0.000 0.672 281 V HN 0.588 nan 8.190 nan 0.000 0.457 282 A N 0.043 122.866 122.820 0.006 0.000 1.930 282 A HA -0.053 4.271 4.320 0.006 0.000 0.217 282 A C 2.393 179.964 177.584 -0.023 0.000 1.175 282 A CA 1.865 53.891 52.037 -0.019 0.000 0.627 282 A CB -0.642 18.338 19.000 -0.033 0.000 0.815 282 A HN 0.544 nan 8.150 nan 0.000 0.443 283 A N -0.992 121.821 122.820 -0.012 0.000 1.969 283 A HA -0.030 4.294 4.320 0.006 0.000 0.218 283 A C 2.251 179.820 177.584 -0.024 0.000 1.169 283 A CA 2.130 54.158 52.037 -0.015 0.000 0.635 283 A CB -0.989 18.009 19.000 -0.003 0.000 0.810 283 A HN 0.426 nan 8.150 nan 0.000 0.445 284 T N 0.224 114.763 114.554 -0.026 0.000 2.896 284 T HA 0.026 4.380 4.350 0.006 0.000 0.263 284 T C 1.784 176.446 174.700 -0.063 0.000 1.050 284 T CA 1.176 63.251 62.100 -0.043 0.000 1.140 284 T CB -0.279 68.564 68.868 -0.042 0.000 0.877 284 T HN 0.334 nan 8.240 nan 0.000 0.457 285 L N 1.285 122.475 121.223 -0.054 0.000 2.056 285 L HA -0.059 4.284 4.340 0.006 0.000 0.207 285 L C 2.596 179.423 176.870 -0.072 0.000 1.078 285 L CA 1.133 55.935 54.840 -0.064 0.000 0.749 285 L CB -0.513 41.520 42.059 -0.043 0.000 0.901 285 L HN 0.248 nan 8.230 nan 0.000 0.433 286 N N 0.046 118.712 118.700 -0.057 0.000 2.142 286 N HA -0.187 4.556 4.740 0.006 0.000 0.186 286 N C 1.650 177.124 175.510 -0.060 0.000 1.023 286 N CA 1.246 54.265 53.050 -0.053 0.000 0.852 286 N CB -0.017 38.446 38.487 -0.039 0.000 0.998 286 N HN 0.150 nan 8.380 nan 0.000 0.424 287 N N -0.001 118.662 118.700 -0.061 0.000 2.309 287 N HA -0.094 4.650 4.740 0.006 0.000 0.182 287 N C 1.318 176.760 175.510 -0.113 0.000 1.018 287 N CA 0.398 53.410 53.050 -0.063 0.000 0.876 287 N CB -0.252 38.209 38.487 -0.043 0.000 0.972 287 N HN 0.267 nan 8.380 nan 0.000 0.434 288 L N 0.834 121.956 121.223 -0.169 0.000 2.131 288 L HA 0.151 4.495 4.340 0.006 0.000 0.206 288 L C 2.056 178.670 176.870 -0.428 0.000 1.087 288 L CA 1.038 55.679 54.840 -0.332 0.000 0.767 288 L CB -0.939 40.916 42.059 -0.340 0.000 0.917 288 L HN 0.056 nan 8.230 nan 0.000 0.441 289 A N -1.304 121.384 122.820 -0.220 0.000 1.933 289 A HA -0.133 4.190 4.320 0.006 0.000 0.218 289 A C 2.303 179.858 177.584 -0.049 0.000 1.175 289 A CA 1.778 53.763 52.037 -0.088 0.000 0.628 289 A CB -0.973 18.011 19.000 -0.027 0.000 0.814 289 A HN 0.241 nan 8.150 nan 0.000 0.444 290 V N 0.077 119.950 119.914 -0.068 0.000 2.255 290 V HA -0.298 3.826 4.120 0.006 0.000 0.247 290 V C 2.601 178.647 176.094 -0.080 0.000 1.051 290 V CA 2.211 64.482 62.300 -0.049 0.000 1.018 290 V CB -0.707 31.093 31.823 -0.039 0.000 0.641 290 V HN 0.595 nan 8.190 nan 0.000 0.445 291 L N -1.670 119.489 121.223 -0.106 0.000 2.046 291 L HA -0.217 4.126 4.340 0.006 0.000 0.208 291 L C 2.412 179.264 176.870 -0.030 0.000 1.077 291 L CA 1.906 56.692 54.840 -0.090 0.000 0.747 291 L CB -0.616 41.407 42.059 -0.059 0.000 0.896 291 L HN 0.360 nan 8.230 nan 0.000 0.432 292 Y N -0.398 119.844 120.300 -0.097 0.000 2.181 292 Y HA -0.221 4.332 4.550 0.006 0.000 0.288 292 Y C 2.581 178.331 175.900 -0.249 0.000 1.146 292 Y CA 0.364 58.381 58.100 -0.138 0.000 1.164 292 Y CB -0.468 37.930 38.460 -0.103 0.000 0.982 292 Y HN 0.248 nan 8.280 nan 0.000 0.515 293 G N -0.031 108.743 108.800 -0.042 0.000 2.432 293 G HA2 -0.202 3.762 3.960 0.006 0.000 0.219 293 G HA3 -0.202 3.762 3.960 0.006 0.000 0.219 293 G C 1.621 176.398 174.900 -0.204 0.000 1.135 293 G CA 0.557 45.572 45.100 -0.140 0.000 0.767 293 G HN 0.133 nan 8.290 nan 0.000 0.550 294 K N 0.192 120.453 120.400 -0.232 0.000 2.439 294 K HA 0.099 4.423 4.320 0.006 0.000 0.197 294 K C 2.027 178.419 176.600 -0.347 0.000 1.041 294 K CA 0.253 56.309 56.287 -0.385 0.000 0.970 294 K CB 0.056 32.075 32.500 -0.801 0.000 0.773 294 K HN 0.282 nan 8.250 nan 0.000 0.479 295 R N -0.732 119.620 120.500 -0.247 0.000 2.432 295 R HA 0.085 4.429 4.340 0.006 0.000 0.260 295 R C 0.605 176.764 176.300 -0.234 0.000 0.935 295 R CA 0.448 56.459 56.100 -0.148 0.000 1.080 295 R CB 0.615 30.886 30.300 -0.049 0.000 1.155 295 R HN 0.223 nan 8.270 nan 0.000 0.531 296 G N 1.927 110.452 108.800 -0.459 0.000 2.153 296 G HA2 -0.331 3.633 3.960 0.006 0.000 0.252 296 G HA3 -0.331 3.633 3.960 0.006 0.000 0.252 296 G C 0.144 174.545 174.900 -0.832 0.000 0.994 296 G CA 0.207 44.840 45.100 -0.778 0.000 0.698 296 G HN 0.267 nan 8.290 nan 0.000 0.521 297 K N 0.334 120.356 120.400 -0.630 0.000 2.758 297 K HA 0.424 4.747 4.320 0.006 0.000 0.250 297 K C 1.101 177.520 176.600 -0.302 0.000 1.268 297 K CA -0.493 55.559 56.287 -0.392 0.000 1.228 297 K CB -0.177 32.112 32.500 -0.351 0.000 1.715 297 K HN 0.534 nan 8.250 nan 0.000 0.334 298 Y N 0.104 120.392 120.300 -0.019 0.000 2.242 298 Y HA -0.213 4.340 4.550 0.005 0.000 0.291 298 Y C 2.336 178.231 175.900 -0.009 0.000 1.137 298 Y CA 0.845 58.943 58.100 -0.003 0.000 1.181 298 Y CB -0.014 38.441 38.460 -0.007 0.000 0.989 298 Y HN 0.247 nan 8.280 nan 0.000 0.527 299 K N 0.862 121.326 120.400 0.107 0.000 2.032 299 K HA -0.199 4.125 4.320 0.006 0.000 0.209 299 K C 1.844 178.452 176.600 0.014 0.000 1.048 299 K CA 1.895 58.212 56.287 0.049 0.000 0.927 299 K CB -0.040 32.472 32.500 0.019 0.000 0.712 299 K HN 0.331 nan 8.250 nan 0.000 0.441 300 E N 0.061 120.231 120.200 -0.049 0.000 2.358 300 E HA -0.084 4.270 4.350 0.006 0.000 0.195 300 E C 1.652 178.294 176.600 0.069 0.000 1.010 300 E CA 0.909 57.264 56.400 -0.075 0.000 0.856 300 E CB -0.035 29.502 29.700 -0.271 0.000 0.795 300 E HN 0.398 nan 8.360 nan 0.000 0.504 301 A N 1.807 124.708 122.820 0.137 0.000 1.930 301 A HA -0.131 4.193 4.320 0.006 0.000 0.215 301 A C 2.151 179.805 177.584 0.117 0.000 1.176 301 A CA 1.105 53.288 52.037 0.243 0.000 0.632 301 A CB -0.391 18.734 19.000 0.208 0.000 0.819 301 A HN 0.264 nan 8.150 nan 0.000 0.445 302 E N -0.016 120.232 120.200 0.079 0.000 2.049 302 E HA -0.185 4.168 4.350 0.006 0.000 0.198 302 E C -0.724 175.887 176.600 0.017 0.000 1.007 302 E CA 1.737 58.158 56.400 0.034 0.000 0.809 302 E CB -0.652 29.070 29.700 0.037 0.000 0.749 302 E HN 0.419 nan 8.360 nan 0.000 0.450 303 P HA -0.143 nan 4.420 nan 0.000 0.217 303 P C 1.328 178.637 177.300 0.015 0.000 1.150 303 P CA 1.155 64.268 63.100 0.022 0.000 0.832 303 P CB -0.068 31.648 31.700 0.027 0.000 0.787 304 L N -1.292 119.949 121.223 0.031 0.000 2.056 304 L HA -0.176 4.168 4.340 0.006 0.000 0.207 304 L C 2.747 179.608 176.870 -0.015 0.000 1.078 304 L CA 1.357 56.205 54.840 0.013 0.000 0.749 304 L CB -1.364 40.710 42.059 0.024 0.000 0.901 304 L HN 0.104 nan 8.230 nan 0.000 0.433 305 C N 0.281 119.570 119.300 -0.019 0.000 2.435 305 C HA -0.149 4.315 4.460 0.006 0.000 0.279 305 C C 2.902 177.847 174.990 -0.075 0.000 1.321 305 C CA 0.887 59.874 59.018 -0.052 0.000 1.752 305 C CB -0.596 27.109 27.740 -0.058 0.000 1.959 305 C HN 0.405 nan 8.230 nan 0.000 0.500 306 K N -0.049 120.315 120.400 -0.060 0.000 2.217 306 K HA -0.081 4.243 4.320 0.006 0.000 0.202 306 K C 2.405 178.987 176.600 -0.030 0.000 1.051 306 K CA 0.795 57.050 56.287 -0.054 0.000 0.952 306 K CB -0.208 32.281 32.500 -0.019 0.000 0.736 306 K HN 0.497 nan 8.250 nan 0.000 0.453 307 R N -0.072 120.413 120.500 -0.024 0.000 2.093 307 R HA 0.011 4.355 4.340 0.006 0.000 0.224 307 R C 2.028 178.312 176.300 -0.028 0.000 1.101 307 R CA 1.073 57.161 56.100 -0.018 0.000 0.979 307 R CB -0.101 30.192 30.300 -0.012 0.000 0.877 307 R HN 0.153 nan 8.270 nan 0.000 0.441 308 A N 1.111 123.909 122.820 -0.037 0.000 1.933 308 A HA -0.173 4.151 4.320 0.006 0.000 0.218 308 A C 1.992 179.545 177.584 -0.051 0.000 1.175 308 A CA 1.224 53.235 52.037 -0.044 0.000 0.628 308 A CB -0.552 18.419 19.000 -0.048 0.000 0.814 308 A HN 0.383 nan 8.150 nan 0.000 0.444 309 L N -0.094 121.095 121.223 -0.057 0.000 2.046 309 L HA -0.142 4.202 4.340 0.006 0.000 0.208 309 L C 2.160 179.002 176.870 -0.047 0.000 1.077 309 L CA 2.468 57.272 54.840 -0.060 0.000 0.747 309 L CB -0.550 41.470 42.059 -0.065 0.000 0.896 309 L HN 0.502 nan 8.230 nan 0.000 0.432 310 E N -0.505 119.675 120.200 -0.033 0.000 2.106 310 E HA -0.201 4.153 4.350 0.006 0.000 0.192 310 E C 2.198 178.776 176.600 -0.036 0.000 0.984 310 E CA 1.676 58.060 56.400 -0.027 0.000 0.806 310 E CB -0.173 29.519 29.700 -0.014 0.000 0.750 310 E HN 0.556 nan 8.360 nan 0.000 0.458 311 I N 0.329 120.876 120.570 -0.038 0.000 2.252 311 I HA -0.225 3.949 4.170 0.006 0.000 0.245 311 I C 2.480 178.559 176.117 -0.063 0.000 1.102 311 I CA 0.754 62.028 61.300 -0.044 0.000 1.385 311 I CB -0.034 37.944 38.000 -0.036 0.000 1.064 311 I HN -0.043 nan 8.210 nan 0.000 0.414 312 R N 1.215 121.673 120.500 -0.070 0.000 2.081 312 R HA -0.155 4.189 4.340 0.006 0.000 0.235 312 R C 2.078 178.321 176.300 -0.096 0.000 1.131 312 R CA 1.596 57.641 56.100 -0.091 0.000 0.960 312 R CB -0.314 29.935 30.300 -0.086 0.000 0.856 312 R HN 0.354 nan 8.270 nan 0.000 0.436 313 E N -0.142 120.009 120.200 -0.083 0.000 2.077 313 E HA -0.230 4.124 4.350 0.006 0.000 0.193 313 E C 1.799 178.355 176.600 -0.073 0.000 0.989 313 E CA 1.351 57.697 56.400 -0.089 0.000 0.800 313 E CB -0.082 29.565 29.700 -0.088 0.000 0.746 313 E HN 0.264 nan 8.360 nan 0.000 0.452 314 K N 0.770 121.133 120.400 -0.061 0.000 2.002 314 K HA -0.144 4.179 4.320 0.006 0.000 0.209 314 K C 2.065 178.631 176.600 -0.057 0.000 1.048 314 K CA 1.313 57.570 56.287 -0.050 0.000 0.930 314 K CB 0.039 32.514 32.500 -0.042 0.000 0.714 314 K HN -0.024 nan 8.250 nan 0.000 0.438 315 V N 1.240 121.108 119.914 -0.077 0.000 2.379 315 V HA -0.173 3.951 4.120 0.006 0.000 0.245 315 V C 2.118 178.152 176.094 -0.099 0.000 1.044 315 V CA 1.448 63.692 62.300 -0.093 0.000 1.036 315 V CB -0.157 31.594 31.823 -0.120 0.000 0.664 315 V HN 0.317 nan 8.190 nan 0.000 0.453 316 L N -0.886 120.264 121.223 -0.122 0.000 2.515 316 L HA 0.532 4.876 4.340 0.006 0.000 0.223 316 L C 0.978 177.841 176.870 -0.012 0.000 1.079 316 L CA 0.666 55.421 54.840 -0.143 0.000 0.857 316 L CB 0.147 41.969 42.059 -0.395 0.000 1.050 316 L HN 0.511 nan 8.230 nan 0.000 0.476 317 G N 0.370 109.158 108.800 -0.021 0.000 2.650 317 G HA2 -0.177 3.787 3.960 0.006 0.000 0.686 317 G HA3 -0.177 3.787 3.960 0.006 0.000 0.686 317 G C 0.020 174.887 174.900 -0.055 0.000 1.205 317 G CA -0.506 44.598 45.100 0.007 0.000 0.781 317 G HN -0.006 nan 8.290 nan 0.000 0.648 318 K N -0.222 120.066 120.400 -0.187 0.000 2.211 318 K HA -0.008 4.315 4.320 0.006 0.000 0.204 318 K C 1.199 177.410 176.600 -0.647 0.000 1.047 318 K CA 1.687 57.664 56.287 -0.517 0.000 0.935 318 K CB -0.109 31.866 32.500 -0.876 0.000 0.728 318 K HN 0.451 nan 8.250 nan 0.000 0.452 319 F N -0.788 119.170 119.950 0.015 0.000 2.708 319 F HA 0.124 4.654 4.527 0.006 0.000 0.300 319 F C 0.668 176.464 175.800 -0.007 0.000 1.118 319 F CA -0.615 57.378 58.000 -0.012 0.000 1.307 319 F CB 0.079 39.066 39.000 -0.022 0.000 0.986 319 F HN -0.001 nan 8.300 nan 0.000 0.522 320 H N 2.904 121.993 119.070 0.032 0.000 2.764 320 H HA 0.080 4.640 4.556 0.006 0.000 0.341 320 H C -1.737 173.573 175.328 -0.030 0.000 1.072 320 H CA -1.360 54.693 56.048 0.008 0.000 1.444 320 H CB 1.701 31.455 29.762 -0.014 0.000 1.458 320 H HN -0.036 nan 8.280 nan 0.000 0.572 321 P HA -0.132 nan 4.420 nan 0.000 0.220 321 P C 0.696 178.040 177.300 0.074 0.000 1.144 321 P CA 1.097 64.163 63.100 -0.057 0.000 0.800 321 P CB 0.404 32.059 31.700 -0.074 0.000 0.772 322 D N -1.430 119.155 120.400 0.308 0.000 2.194 322 D HA -0.066 4.578 4.640 0.006 0.000 0.204 322 D C 1.943 178.274 176.300 0.053 0.000 0.964 322 D CA 0.727 54.833 54.000 0.176 0.000 0.846 322 D CB -0.575 40.312 40.800 0.145 0.000 0.962 322 D HN -0.002 nan 8.370 nan 0.000 0.490 323 V N 1.394 121.332 119.914 0.039 0.000 2.407 323 V HA -0.209 3.915 4.120 0.006 0.000 0.248 323 V C 2.522 178.564 176.094 -0.087 0.000 1.055 323 V CA 1.645 63.918 62.300 -0.044 0.000 1.049 323 V CB -0.789 30.994 31.823 -0.067 0.000 0.662 323 V HN 0.168 nan 8.190 nan 0.000 0.455 324 A N -0.211 122.522 122.820 -0.145 0.000 1.972 324 A HA -0.229 4.095 4.320 0.006 0.000 0.219 324 A C 2.319 179.836 177.584 -0.112 0.000 1.169 324 A CA 1.894 53.753 52.037 -0.297 0.000 0.635 324 A CB -0.358 18.170 19.000 -0.787 0.000 0.810 324 A HN 0.567 nan 8.150 nan 0.000 0.446 325 K N -1.240 119.159 120.400 -0.002 0.000 2.076 325 K HA -0.111 4.213 4.320 0.006 0.000 0.204 325 K C 2.345 178.958 176.600 0.020 0.000 1.051 325 K CA 1.272 57.606 56.287 0.078 0.000 0.949 325 K CB -0.120 32.436 32.500 0.094 0.000 0.726 325 K HN 0.422 nan 8.250 nan 0.000 0.443 326 Q N 1.458 121.244 119.800 -0.022 0.000 2.061 326 Q HA -0.105 4.239 4.340 0.006 0.000 0.204 326 Q C 1.889 177.824 176.000 -0.108 0.000 0.984 326 Q CA 1.514 57.281 55.803 -0.061 0.000 0.846 326 Q CB -0.266 28.430 28.738 -0.070 0.000 0.902 326 Q HN 0.236 nan 8.270 nan 0.000 0.421 327 L N 0.497 121.659 121.223 -0.101 0.000 2.079 327 L HA -0.208 4.136 4.340 0.006 0.000 0.210 327 L C 2.405 179.202 176.870 -0.122 0.000 1.081 327 L CA 1.342 56.106 54.840 -0.126 0.000 0.752 327 L CB -0.635 41.401 42.059 -0.038 0.000 0.896 327 L HN 0.391 nan 8.230 nan 0.000 0.433 328 N N 0.123 118.813 118.700 -0.017 0.000 2.166 328 N HA -0.178 4.565 4.740 0.006 0.000 0.186 328 N C 1.541 177.033 175.510 -0.030 0.000 1.019 328 N CA 1.165 54.250 53.050 0.058 0.000 0.856 328 N CB -0.001 38.605 38.487 0.197 0.000 0.993 328 N HN 0.371 nan 8.380 nan 0.000 0.426 329 N N 1.099 119.766 118.700 -0.055 0.000 2.216 329 N HA -0.084 4.660 4.740 0.006 0.000 0.183 329 N C 1.669 177.096 175.510 -0.139 0.000 1.017 329 N CA 0.179 53.189 53.050 -0.068 0.000 0.861 329 N CB -0.417 38.041 38.487 -0.049 0.000 0.986 329 N HN 0.242 nan 8.380 nan 0.000 0.428 330 L N 1.208 122.277 121.223 -0.257 0.000 2.093 330 L HA 0.022 4.366 4.340 0.006 0.000 0.208 330 L C 2.039 178.704 176.870 -0.342 0.000 1.085 330 L CA 1.190 55.792 54.840 -0.397 0.000 0.755 330 L CB -1.234 40.336 42.059 -0.816 0.000 0.904 330 L HN 0.050 nan 8.230 nan 0.000 0.435 331 A N -0.580 122.032 122.820 -0.346 0.000 1.933 331 A HA -0.224 4.099 4.320 0.006 0.000 0.218 331 A C 2.194 179.613 177.584 -0.275 0.000 1.175 331 A CA 1.514 53.328 52.037 -0.372 0.000 0.628 331 A CB -0.613 17.811 19.000 -0.960 0.000 0.814 331 A HN 0.386 nan 8.150 nan 0.000 0.444 332 L N -1.026 120.088 121.223 -0.181 0.000 2.056 332 L HA -0.066 4.278 4.340 0.006 0.000 0.207 332 L C 2.218 179.029 176.870 -0.100 0.000 1.078 332 L CA 1.366 56.159 54.840 -0.079 0.000 0.749 332 L CB -0.612 41.438 42.059 -0.016 0.000 0.901 332 L HN 0.276 nan 8.230 nan 0.000 0.433 333 L N -0.903 120.273 121.223 -0.077 0.000 2.012 333 L HA -0.270 4.073 4.340 0.006 0.000 0.210 333 L C 2.617 179.441 176.870 -0.076 0.000 1.073 333 L CA 1.735 56.553 54.840 -0.036 0.000 0.748 333 L CB -1.241 40.825 42.059 0.013 0.000 0.891 333 L HN 0.357 nan 8.230 nan 0.000 0.431 334 C N -1.691 117.571 119.300 -0.062 0.000 2.432 334 C HA -0.129 4.335 4.460 0.006 0.000 0.280 334 C C 2.778 177.731 174.990 -0.062 0.000 1.353 334 C CA 0.430 59.431 59.018 -0.029 0.000 1.766 334 C CB -0.747 27.015 27.740 0.037 0.000 1.924 334 C HN 0.589 nan 8.230 nan 0.000 0.509 335 Q N 1.130 120.875 119.800 -0.092 0.000 2.083 335 Q HA -0.097 4.247 4.340 0.006 0.000 0.198 335 Q C 1.759 177.671 176.000 -0.148 0.000 0.969 335 Q CA 1.123 56.875 55.803 -0.084 0.000 0.838 335 Q CB -0.091 28.618 28.738 -0.048 0.000 0.900 335 Q HN 0.627 nan 8.270 nan 0.000 0.436 336 N N 0.256 118.786 118.700 -0.284 0.000 2.520 336 N HA -0.122 4.621 4.740 0.006 0.000 0.185 336 N C 0.956 176.249 175.510 -0.361 0.000 1.068 336 N CA 0.912 53.658 53.050 -0.506 0.000 0.911 336 N CB 0.151 37.887 38.487 -1.252 0.000 0.961 336 N HN 0.436 nan 8.380 nan 0.000 0.446 337 Q N -1.010 118.678 119.800 -0.187 0.000 2.378 337 Q HA 0.188 4.532 4.340 0.006 0.000 0.216 337 Q C 0.661 176.639 176.000 -0.037 0.000 0.892 337 Q CA 0.309 56.075 55.803 -0.062 0.000 0.931 337 Q CB 0.819 29.551 28.738 -0.010 0.000 1.086 337 Q HN 0.332 nan 8.270 nan 0.000 0.528 338 G N 1.998 110.768 108.800 -0.049 0.000 2.132 338 G HA2 -0.246 3.718 3.960 0.006 0.000 0.234 338 G HA3 -0.246 3.718 3.960 0.006 0.000 0.234 338 G C -0.080 174.813 174.900 -0.013 0.000 0.989 338 G CA -0.161 44.923 45.100 -0.026 0.000 0.676 338 G HN 0.146 nan 8.290 nan 0.000 0.522 339 K N 0.651 121.044 120.400 -0.011 0.000 2.333 339 K HA 0.548 4.872 4.320 0.006 0.000 0.241 339 K C 1.669 178.272 176.600 0.005 0.000 1.193 339 K CA 0.218 56.505 56.287 0.001 0.000 1.142 339 K CB 0.724 33.231 32.500 0.012 0.000 1.731 339 K HN 0.366 nan 8.250 nan 0.000 0.344 340 A N 2.017 124.839 122.820 0.004 0.000 2.015 340 A HA -0.163 4.161 4.320 0.006 0.000 0.219 340 A C 1.832 179.428 177.584 0.019 0.000 1.163 340 A CA 1.241 53.285 52.037 0.012 0.000 0.646 340 A CB -0.061 18.946 19.000 0.013 0.000 0.806 340 A HN 0.592 nan 8.150 nan 0.000 0.448 341 E N -0.262 119.944 120.200 0.010 0.000 2.150 341 E HA -0.149 4.204 4.350 0.006 0.000 0.193 341 E C 1.845 178.439 176.600 -0.009 0.000 0.985 341 E CA 1.306 57.709 56.400 0.006 0.000 0.814 341 E CB -0.055 29.638 29.700 -0.013 0.000 0.752 341 E HN 0.755 nan 8.360 nan 0.000 0.466 342 E N -0.085 120.109 120.200 -0.009 0.000 2.190 342 E HA -0.065 4.289 4.350 0.006 0.000 0.191 342 E C 2.097 178.720 176.600 0.038 0.000 0.978 342 E CA 0.429 56.818 56.400 -0.019 0.000 0.839 342 E CB 0.282 30.015 29.700 0.056 0.000 0.787 342 E HN 0.046 nan 8.360 nan 0.000 0.473 343 V N 1.882 121.817 119.914 0.036 0.000 2.287 343 V HA -0.301 3.823 4.120 0.006 0.000 0.248 343 V C 2.357 178.424 176.094 -0.045 0.000 1.053 343 V CA 2.064 64.343 62.300 -0.034 0.000 1.027 343 V CB -0.457 31.353 31.823 -0.023 0.000 0.646 343 V HN 0.287 nan 8.190 nan 0.000 0.447 344 E N -0.783 119.423 120.200 0.010 0.000 2.058 344 E HA -0.285 4.069 4.350 0.006 0.000 0.194 344 E C 2.205 178.817 176.600 0.019 0.000 0.997 344 E CA 1.853 58.265 56.400 0.021 0.000 0.801 344 E CB -0.255 29.485 29.700 0.067 0.000 0.746 344 E HN 0.713 nan 8.360 nan 0.000 0.450 345 Y N -0.133 120.066 120.300 -0.168 0.000 2.181 345 Y HA -0.270 4.283 4.550 0.006 0.000 0.288 345 Y C 1.645 177.380 175.900 -0.276 0.000 1.146 345 Y CA 1.917 59.855 58.100 -0.270 0.000 1.164 345 Y CB -0.367 37.823 38.460 -0.451 0.000 0.982 345 Y HN 0.151 nan 8.280 nan 0.000 0.515 346 Y N -2.374 117.857 120.300 -0.116 0.000 2.337 346 Y HA -0.193 4.361 4.550 0.006 0.000 0.293 346 Y C 2.162 177.956 175.900 -0.177 0.000 1.123 346 Y CA 1.232 59.198 58.100 -0.224 0.000 1.201 346 Y CB -0.566 37.776 38.460 -0.196 0.000 1.011 346 Y HN 0.105 nan 8.280 nan 0.000 0.545 347 Y N -0.114 120.204 120.300 0.030 0.000 2.242 347 Y HA -0.219 4.334 4.550 0.006 0.000 0.291 347 Y C 2.447 178.318 175.900 -0.048 0.000 1.137 347 Y CA 0.620 58.712 58.100 -0.012 0.000 1.181 347 Y CB -0.076 38.346 38.460 -0.062 0.000 0.989 347 Y HN -0.016 nan 8.280 nan 0.000 0.527 348 R N -0.062 120.471 120.500 0.055 0.000 2.073 348 R HA -0.143 4.201 4.340 0.006 0.000 0.234 348 R C 2.316 178.588 176.300 -0.046 0.000 1.134 348 R CA 1.132 57.227 56.100 -0.008 0.000 0.952 348 R CB -0.237 30.039 30.300 -0.041 0.000 0.850 348 R HN 0.228 nan 8.270 nan 0.000 0.433 349 R N 0.350 120.755 120.500 -0.158 0.000 2.091 349 R HA -0.110 4.233 4.340 0.006 0.000 0.238 349 R C 2.218 178.481 176.300 -0.063 0.000 1.136 349 R CA 1.578 57.585 56.100 -0.156 0.000 0.959 349 R CB -0.544 29.591 30.300 -0.275 0.000 0.856 349 R HN 0.255 nan 8.270 nan 0.000 0.437 350 A N 1.237 124.049 122.820 -0.015 0.000 1.873 350 A HA -0.138 4.186 4.320 0.006 0.000 0.215 350 A C 2.198 179.793 177.584 0.018 0.000 1.186 350 A CA 0.964 52.978 52.037 -0.038 0.000 0.616 350 A CB -0.569 18.512 19.000 0.134 0.000 0.823 350 A HN 0.222 nan 8.150 nan 0.000 0.442 351 L N 0.372 121.685 121.223 0.150 0.000 2.042 351 L HA -0.213 4.131 4.340 0.006 0.000 0.210 351 L C 2.302 179.240 176.870 0.113 0.000 1.076 351 L CA 2.831 57.777 54.840 0.176 0.000 0.749 351 L CB -0.694 41.427 42.059 0.103 0.000 0.893 351 L HN 0.637 nan 8.230 nan 0.000 0.432 352 E N -0.470 119.768 120.200 0.064 0.000 2.097 352 E HA -0.259 4.095 4.350 0.006 0.000 0.196 352 E C 2.128 178.773 176.600 0.075 0.000 1.000 352 E CA 2.086 58.525 56.400 0.065 0.000 0.804 352 E CB -0.247 29.499 29.700 0.076 0.000 0.740 352 E HN 0.676 nan 8.360 nan 0.000 0.454 353 I N -0.469 120.125 120.570 0.039 0.000 2.233 353 I HA -0.225 3.949 4.170 0.006 0.000 0.243 353 I C 1.989 178.098 176.117 -0.013 0.000 1.093 353 I CA 0.965 62.270 61.300 0.008 0.000 1.380 353 I CB -0.451 37.482 38.000 -0.112 0.000 1.067 353 I HN 0.183 nan 8.210 nan 0.000 0.413 354 Y N 0.969 121.299 120.300 0.050 0.000 2.128 354 Y HA -0.282 4.273 4.550 0.007 0.000 0.284 354 Y C 2.685 178.595 175.900 0.017 0.000 1.154 354 Y CA 1.069 59.186 58.100 0.028 0.000 1.149 354 Y CB -0.361 38.114 38.460 0.024 0.000 0.976 354 Y HN 0.149 nan 8.280 nan 0.000 0.505 355 A N -1.124 121.804 122.820 0.180 0.000 2.119 355 A HA -0.084 4.240 4.320 0.006 0.000 0.217 355 A C 1.961 179.578 177.584 0.056 0.000 1.153 355 A CA 1.908 54.005 52.037 0.100 0.000 0.692 355 A CB -0.621 18.426 19.000 0.077 0.000 0.799 355 A HN 0.414 nan 8.150 nan 0.000 0.458 356 T N -1.857 112.723 114.554 0.043 0.000 3.087 356 T HA 0.080 4.434 4.350 0.006 0.000 0.237 356 T C 1.989 176.687 174.700 -0.004 0.000 0.990 356 T CA 0.137 62.236 62.100 -0.002 0.000 1.160 356 T CB -0.081 68.758 68.868 -0.048 0.000 0.923 356 T HN 0.207 nan 8.240 nan 0.000 0.442 357 R N 0.439 120.945 120.500 0.010 0.000 2.189 357 R HA 0.173 4.517 4.340 0.006 0.000 0.218 357 R C 0.004 176.314 176.300 0.018 0.000 1.074 357 R CA 0.617 56.718 56.100 0.002 0.000 0.991 357 R CB -0.338 29.960 30.300 -0.003 0.000 0.883 357 R HN 0.264 nan 8.270 nan 0.000 0.457 358 L N -1.282 119.973 121.223 0.054 0.000 2.323 358 L HA 0.444 4.788 4.340 0.006 0.000 0.265 358 L C 0.732 177.631 176.870 0.048 0.000 1.012 358 L CA -0.982 53.892 54.840 0.056 0.000 0.820 358 L CB 0.661 42.777 42.059 0.095 0.000 1.334 358 L HN 0.048 nan 8.230 nan 0.000 0.427 359 G N 1.559 110.379 108.800 0.032 0.000 2.460 359 G HA2 0.138 4.102 3.960 0.006 0.000 0.230 359 G HA3 0.138 4.102 3.960 0.006 0.000 0.230 359 G C -1.495 173.424 174.900 0.033 0.000 1.248 359 G CA -0.436 44.679 45.100 0.026 0.000 0.863 359 G HN 0.585 nan 8.290 nan 0.000 0.549 360 P HA -0.102 nan 4.420 nan 0.000 0.219 360 P C 0.597 177.915 177.300 0.031 0.000 1.146 360 P CA 1.574 64.695 63.100 0.034 0.000 0.808 360 P CB 0.118 31.837 31.700 0.032 0.000 0.779 361 D N -1.373 119.042 120.400 0.025 0.000 2.615 361 D HA 0.041 4.685 4.640 0.006 0.000 0.236 361 D C 0.171 176.476 176.300 0.007 0.000 1.233 361 D CA -0.594 53.417 54.000 0.020 0.000 0.829 361 D CB -0.806 40.009 40.800 0.025 0.000 1.024 361 D HN 0.082 nan 8.370 nan 0.000 0.490 362 D N 1.452 121.855 120.400 0.004 0.000 2.414 362 D HA -0.007 4.637 4.640 0.006 0.000 0.242 362 D C -1.018 175.254 176.300 -0.048 0.000 1.129 362 D CA -1.452 52.540 54.000 -0.014 0.000 0.885 362 D CB 1.850 42.650 40.800 0.001 0.000 1.198 362 D HN -0.079 nan 8.370 nan 0.000 0.437 363 P HA -0.165 nan 4.420 nan 0.000 0.217 363 P C 0.786 177.998 177.300 -0.146 0.000 1.148 363 P CA 1.129 64.181 63.100 -0.080 0.000 0.828 363 P CB 0.236 31.894 31.700 -0.069 0.000 0.783 364 N N -0.456 118.093 118.700 -0.251 0.000 2.396 364 N HA -0.047 4.696 4.740 0.006 0.000 0.180 364 N C 1.784 177.063 175.510 -0.386 0.000 1.028 364 N CA 0.643 53.402 53.050 -0.485 0.000 0.893 364 N CB -0.216 37.621 38.487 -1.082 0.000 0.967 364 N HN 0.058 nan 8.380 nan 0.000 0.440 365 V N 2.019 121.818 119.914 -0.191 0.000 2.220 365 V HA -0.256 3.868 4.120 0.006 0.000 0.246 365 V C 2.596 178.651 176.094 -0.065 0.000 1.049 365 V CA 2.156 64.419 62.300 -0.061 0.000 1.003 365 V CB -0.976 30.846 31.823 -0.002 0.000 0.634 365 V HN 0.280 nan 8.190 nan 0.000 0.444 366 A N -0.557 122.227 122.820 -0.059 0.000 1.930 366 A HA -0.215 4.108 4.320 0.006 0.000 0.217 366 A C 2.278 179.821 177.584 -0.068 0.000 1.175 366 A CA 1.916 53.930 52.037 -0.039 0.000 0.627 366 A CB -0.460 18.532 19.000 -0.012 0.000 0.815 366 A HN 0.568 nan 8.150 nan 0.000 0.443 367 K N -0.791 119.548 120.400 -0.103 0.000 2.009 367 K HA -0.126 4.197 4.320 0.006 0.000 0.210 367 K C 2.099 178.598 176.600 -0.168 0.000 1.049 367 K CA 1.939 58.153 56.287 -0.122 0.000 0.929 367 K CB -0.490 31.926 32.500 -0.140 0.000 0.714 367 K HN 0.487 nan 8.250 nan 0.000 0.440 368 T N 1.290 115.737 114.554 -0.178 0.000 2.821 368 T HA -0.094 4.260 4.350 0.006 0.000 0.267 368 T C 1.693 176.234 174.700 -0.266 0.000 1.046 368 T CA 1.118 63.092 62.100 -0.210 0.000 1.139 368 T CB -0.035 68.829 68.868 -0.007 0.000 0.871 368 T HN 0.214 nan 8.240 nan 0.000 0.454 369 K N 0.986 121.291 120.400 -0.159 0.000 2.057 369 K HA -0.075 4.249 4.320 0.006 0.000 0.207 369 K C 2.308 178.791 176.600 -0.195 0.000 1.049 369 K CA 1.079 57.273 56.287 -0.154 0.000 0.931 369 K CB -0.129 32.323 32.500 -0.080 0.000 0.714 369 K HN 0.157 nan 8.250 nan 0.000 0.440 370 N N 1.116 119.735 118.700 -0.135 0.000 2.120 370 N HA -0.124 4.619 4.740 0.006 0.000 0.188 370 N C 1.429 176.838 175.510 -0.169 0.000 1.024 370 N CA 1.072 54.084 53.050 -0.065 0.000 0.852 370 N CB -0.397 38.090 38.487 -0.001 0.000 1.003 370 N HN 0.192 nan 8.380 nan 0.000 0.424 371 N N 0.924 119.430 118.700 -0.323 0.000 2.120 371 N HA -0.122 4.621 4.740 0.006 0.000 0.188 371 N C 1.773 176.954 175.510 -0.548 0.000 1.024 371 N CA 0.457 53.209 53.050 -0.496 0.000 0.852 371 N CB -0.536 37.400 38.487 -0.918 0.000 1.003 371 N HN 0.194 nan 8.380 nan 0.000 0.424 372 L N 1.062 121.916 121.223 -0.614 0.000 2.093 372 L HA 0.041 4.384 4.340 0.006 0.000 0.208 372 L C 2.050 178.562 176.870 -0.597 0.000 1.085 372 L CA 1.411 55.938 54.840 -0.520 0.000 0.755 372 L CB -0.853 40.941 42.059 -0.443 0.000 0.904 372 L HN 0.119 nan 8.230 nan 0.000 0.435 373 A N -1.575 120.994 122.820 -0.419 0.000 1.933 373 A HA -0.205 4.119 4.320 0.006 0.000 0.218 373 A C 2.527 180.010 177.584 -0.169 0.000 1.175 373 A CA 1.776 53.609 52.037 -0.340 0.000 0.628 373 A CB -1.021 17.557 19.000 -0.703 0.000 0.814 373 A HN 0.543 nan 8.150 nan 0.000 0.444 374 S N -1.224 114.405 115.700 -0.118 0.000 2.383 374 S HA -0.187 4.287 4.470 0.006 0.000 0.227 374 S C 2.061 176.642 174.600 -0.032 0.000 1.026 374 S CA 1.472 59.660 58.200 -0.020 0.000 0.981 374 S CB -0.942 62.254 63.200 -0.007 0.000 0.818 374 S HN 0.750 nan 8.310 nan 0.000 0.472 375 C N 0.671 119.917 119.300 -0.089 0.000 2.429 375 C HA -0.021 4.442 4.460 0.006 0.000 0.277 375 C C 2.232 177.212 174.990 -0.017 0.000 1.262 375 C CA 0.917 59.902 59.018 -0.055 0.000 1.733 375 C CB -1.836 25.867 27.740 -0.062 0.000 2.010 375 C HN 0.772 nan 8.230 nan 0.000 0.483 376 Y N 0.620 120.876 120.300 -0.073 0.000 2.181 376 Y HA -0.126 4.428 4.550 0.006 0.000 0.288 376 Y C 2.510 178.301 175.900 -0.182 0.000 1.146 376 Y CA 1.200 59.226 58.100 -0.123 0.000 1.164 376 Y CB -0.229 38.141 38.460 -0.150 0.000 0.982 376 Y HN 0.277 nan 8.280 nan 0.000 0.515 377 L N 0.031 121.259 121.223 0.008 0.000 2.083 377 L HA -0.251 4.093 4.340 0.006 0.000 0.209 377 L C 2.156 178.957 176.870 -0.115 0.000 1.083 377 L CA 1.451 56.234 54.840 -0.094 0.000 0.752 377 L CB -0.446 41.638 42.059 0.040 0.000 0.899 377 L HN 0.169 nan 8.230 nan 0.000 0.433 378 K N -0.366 120.009 120.400 -0.041 0.000 2.211 378 K HA -0.157 4.167 4.320 0.006 0.000 0.203 378 K C 2.049 178.620 176.600 -0.049 0.000 1.050 378 K CA 1.019 57.288 56.287 -0.028 0.000 0.945 378 K CB 0.006 32.504 32.500 -0.004 0.000 0.732 378 K HN 0.409 nan 8.250 nan 0.000 0.451 379 Q N -1.036 118.727 119.800 -0.062 0.000 2.398 379 Q HA 0.057 4.401 4.340 0.006 0.000 0.204 379 Q C 0.779 176.693 176.000 -0.144 0.000 0.932 379 Q CA 0.649 56.414 55.803 -0.064 0.000 0.916 379 Q CB 0.856 29.587 28.738 -0.011 0.000 1.024 379 Q HN 0.490 nan 8.270 nan 0.000 0.504 380 G N 1.649 110.263 108.800 -0.310 0.000 2.144 380 G HA2 -0.242 3.721 3.960 0.006 0.000 0.218 380 G HA3 -0.242 3.721 3.960 0.006 0.000 0.218 380 G C -0.074 174.464 174.900 -0.602 0.000 0.988 380 G CA -0.266 44.498 45.100 -0.559 0.000 0.659 380 G HN 0.170 nan 8.290 nan 0.000 0.522 381 K N 0.781 120.922 120.400 -0.431 0.000 2.502 381 K HA 0.393 4.717 4.320 0.006 0.000 0.244 381 K C 1.059 177.486 176.600 -0.288 0.000 1.249 381 K CA -0.545 55.555 56.287 -0.312 0.000 1.193 381 K CB -0.165 32.148 32.500 -0.312 0.000 1.674 381 K HN 0.498 nan 8.250 nan 0.000 0.302 382 Y N 0.395 120.659 120.300 -0.059 0.000 2.181 382 Y HA -0.275 4.278 4.550 0.006 0.000 0.288 382 Y C 2.568 178.419 175.900 -0.082 0.000 1.146 382 Y CA 0.949 59.022 58.100 -0.045 0.000 1.164 382 Y CB 0.077 38.524 38.460 -0.022 0.000 0.982 382 Y HN 0.421 nan 8.280 nan 0.000 0.515 383 Q N 0.515 120.339 119.800 0.040 0.000 2.084 383 Q HA -0.202 4.141 4.340 0.006 0.000 0.202 383 Q C 1.626 177.546 176.000 -0.132 0.000 0.978 383 Q CA 1.691 57.470 55.803 -0.041 0.000 0.844 383 Q CB -0.350 28.359 28.738 -0.049 0.000 0.898 383 Q HN 0.623 nan 8.270 nan 0.000 0.426 384 D N -0.175 120.074 120.400 -0.251 0.000 2.144 384 D HA -0.105 4.538 4.640 0.006 0.000 0.200 384 D C 1.668 177.836 176.300 -0.220 0.000 0.978 384 D CA 1.025 54.792 54.000 -0.390 0.000 0.833 384 D CB 0.196 40.428 40.800 -0.946 0.000 0.961 384 D HN 0.202 nan 8.370 nan 0.000 0.470 385 A N 1.477 124.214 122.820 -0.139 0.000 1.858 385 A HA -0.215 4.108 4.320 0.006 0.000 0.216 385 A C 2.119 179.498 177.584 -0.342 0.000 1.190 385 A CA 1.554 53.482 52.037 -0.182 0.000 0.617 385 A CB -0.648 18.297 19.000 -0.091 0.000 0.827 385 A HN 0.179 nan 8.150 nan 0.000 0.443 386 E N -0.788 119.335 120.200 -0.128 0.000 2.097 386 E HA -0.203 4.151 4.350 0.006 0.000 0.196 386 E C 1.995 178.484 176.600 -0.185 0.000 1.000 386 E CA 1.847 58.195 56.400 -0.087 0.000 0.804 386 E CB -0.182 29.475 29.700 -0.071 0.000 0.740 386 E HN 0.588 nan 8.360 nan 0.000 0.454 387 T N 1.336 115.779 114.554 -0.184 0.000 2.708 387 T HA -0.148 4.205 4.350 0.006 0.000 0.266 387 T C 1.894 176.491 174.700 -0.171 0.000 1.037 387 T CA 1.176 63.167 62.100 -0.182 0.000 1.146 387 T CB -0.197 68.592 68.868 -0.131 0.000 0.865 387 T HN 0.155 nan 8.240 nan 0.000 0.435 388 L N -0.520 120.593 121.223 -0.183 0.000 2.017 388 L HA -0.122 4.222 4.340 0.006 0.000 0.208 388 L C 2.433 179.217 176.870 -0.143 0.000 1.073 388 L CA 1.717 56.452 54.840 -0.175 0.000 0.745 388 L CB -0.699 41.222 42.059 -0.230 0.000 0.894 388 L HN 0.370 nan 8.230 nan 0.000 0.432 389 Y N 0.231 120.461 120.300 -0.117 0.000 2.165 389 Y HA -0.292 4.261 4.550 0.006 0.000 0.286 389 Y C 2.675 178.461 175.900 -0.189 0.000 1.155 389 Y CA 1.057 59.074 58.100 -0.139 0.000 1.164 389 Y CB -0.203 38.156 38.460 -0.169 0.000 0.978 389 Y HN 0.099 nan 8.280 nan 0.000 0.513 390 K N 0.172 120.451 120.400 -0.202 0.000 2.211 390 K HA -0.176 4.148 4.320 0.006 0.000 0.203 390 K C 1.766 178.299 176.600 -0.111 0.000 1.050 390 K CA 1.405 57.392 56.287 -0.500 0.000 0.945 390 K CB -0.106 31.761 32.500 -1.055 0.000 0.732 390 K HN 0.441 nan 8.250 nan 0.000 0.451 391 E N 0.689 120.858 120.200 -0.050 0.000 2.046 391 E HA -0.129 4.224 4.350 0.006 0.000 0.190 391 E C 1.944 178.594 176.600 0.084 0.000 0.982 391 E CA 0.918 57.340 56.400 0.036 0.000 0.800 391 E CB -0.028 29.677 29.700 0.008 0.000 0.756 391 E HN 0.234 nan 8.360 nan 0.000 0.449 392 I N 0.966 121.579 120.570 0.072 0.000 2.286 392 I HA -0.285 3.889 4.170 0.006 0.000 0.248 392 I C 2.165 178.365 176.117 0.137 0.000 1.115 392 I CA 1.071 62.426 61.300 0.092 0.000 1.392 392 I CB -0.152 37.901 38.000 0.088 0.000 1.065 392 I HN 0.107 nan 8.210 nan 0.000 0.418 393 L N -0.561 120.770 121.223 0.179 0.000 2.209 393 L HA -0.074 4.270 4.340 0.006 0.000 0.207 393 L C 2.521 179.585 176.870 0.325 0.000 1.094 393 L CA 0.982 55.978 54.840 0.259 0.000 0.790 393 L CB -0.811 41.447 42.059 0.333 0.000 0.932 393 L HN 0.178 nan 8.230 nan 0.000 0.447 394 T N -0.682 114.087 114.554 0.357 0.000 2.821 394 T HA -0.185 4.169 4.350 0.006 0.000 0.267 394 T C 2.005 176.855 174.700 0.250 0.000 1.046 394 T CA 1.181 63.481 62.100 0.334 0.000 1.139 394 T CB -0.123 68.953 68.868 0.347 0.000 0.871 394 T HN 0.111 nan 8.240 nan 0.000 0.454 395 R N 1.693 122.307 120.500 0.190 0.000 2.070 395 R HA 0.045 4.389 4.340 0.006 0.000 0.233 395 R C 2.422 178.811 176.300 0.148 0.000 1.137 395 R CA 1.799 57.985 56.100 0.143 0.000 0.945 395 R CB -0.935 29.427 30.300 0.103 0.000 0.845 395 R HN 0.346 nan 8.270 nan 0.000 0.430 396 A N -0.238 122.680 122.820 0.162 0.000 1.930 396 A HA -0.178 4.146 4.320 0.006 0.000 0.217 396 A C 2.203 179.904 177.584 0.194 0.000 1.175 396 A CA 1.607 53.734 52.037 0.149 0.000 0.627 396 A CB -0.932 18.151 19.000 0.138 0.000 0.815 396 A HN 0.624 nan 8.150 nan 0.000 0.443 397 H N -0.152 119.014 119.070 0.159 0.000 2.321 397 H HA -0.052 4.507 4.556 0.006 0.000 0.300 397 H C 1.616 177.098 175.328 0.256 0.000 1.087 397 H CA 1.829 57.999 56.048 0.203 0.000 1.319 397 H CB 0.053 29.903 29.762 0.146 0.000 1.379 397 H HN 0.604 nan 8.280 nan 0.000 0.501 398 E N 0.246 120.557 120.200 0.185 0.000 2.358 398 E HA -0.070 4.283 4.350 0.006 0.000 0.195 398 E C 2.119 178.775 176.600 0.092 0.000 1.010 398 E CA -0.035 56.440 56.400 0.125 0.000 0.856 398 E CB 0.276 30.065 29.700 0.148 0.000 0.795 398 E HN 0.359 nan 8.360 nan 0.000 0.504 399 K N 0.960 121.410 120.400 0.082 0.000 2.228 399 K HA -0.151 4.172 4.320 0.006 0.000 0.202 399 K C 1.815 178.414 176.600 -0.001 0.000 1.051 399 K CA 0.836 57.149 56.287 0.043 0.000 0.960 399 K CB 0.263 32.791 32.500 0.046 0.000 0.743 399 K HN -0.088 nan 8.250 nan 0.000 0.458 400 E N -0.718 119.475 120.200 -0.011 0.000 2.112 400 E HA -0.043 4.310 4.350 0.006 0.000 0.190 400 E C 0.953 177.367 176.600 -0.311 0.000 0.979 400 E CA 1.194 57.505 56.400 -0.148 0.000 0.814 400 E CB 0.133 29.752 29.700 -0.135 0.000 0.762 400 E HN 0.186 nan 8.360 nan 0.000 0.460 401 F N -2.051 117.806 119.950 -0.155 0.000 2.478 401 F HA 0.431 4.962 4.527 0.006 0.000 0.260 401 F C 1.920 177.676 175.800 -0.073 0.000 0.974 401 F CA 0.885 58.804 58.000 -0.135 0.000 1.075 401 F CB 0.060 38.928 39.000 -0.219 0.000 1.165 401 F HN 0.153 nan 8.300 nan 0.000 0.692 402 G N -1.053 107.842 108.800 0.159 0.000 3.180 402 G HA2 -0.108 3.856 3.960 0.006 0.000 0.197 402 G HA3 -0.108 3.856 3.960 0.006 0.000 0.197 402 G C -0.048 174.900 174.900 0.080 0.000 1.149 402 G CA 0.040 45.193 45.100 0.089 0.000 0.847 402 G HN 0.302 nan 8.290 nan 0.000 0.469 403 S N -0.456 115.296 115.700 0.086 0.000 2.547 403 S HA 0.644 5.117 4.470 0.006 0.000 0.281 403 S C -0.617 174.001 174.600 0.029 0.000 1.118 403 S CA 0.040 58.272 58.200 0.054 0.000 0.947 403 S CB 2.652 65.878 63.200 0.043 0.000 1.053 403 S HN 1.354 nan 8.310 nan 0.000 0.482 404 V N 3.695 123.618 119.914 0.014 0.000 2.406 404 V HA 0.351 4.474 4.120 0.006 0.000 0.272 404 V C 0.125 176.204 176.094 -0.026 0.000 1.043 404 V CA -0.258 62.031 62.300 -0.018 0.000 0.915 404 V CB 0.630 32.444 31.823 -0.014 0.000 0.988 404 V HN 0.893 nan 8.190 nan 0.000 0.466 405 N N 4.845 123.518 118.700 -0.044 0.000 2.373 405 N HA 0.206 4.949 4.740 0.006 0.000 0.181 405 N C 1.373 176.858 175.510 -0.042 0.000 1.082 405 N CA 1.046 54.076 53.050 -0.033 0.000 0.885 405 N CB 1.060 39.532 38.487 -0.026 0.000 0.977 405 N HN 1.130 nan 8.380 nan 0.000 0.462 406 G N 1.127 109.888 108.800 -0.064 0.000 2.399 406 G HA2 -0.285 3.679 3.960 0.006 0.000 0.216 406 G HA3 -0.285 3.679 3.960 0.006 0.000 0.216 406 G C 0.641 175.485 174.900 -0.094 0.000 1.096 406 G CA 0.413 45.467 45.100 -0.076 0.000 0.650 406 G HN 0.360 nan 8.290 nan 0.000 0.512 407 D N 0.634 120.991 120.400 -0.073 0.000 2.194 407 D HA 0.074 4.718 4.640 0.006 0.000 0.204 407 D C 1.266 177.516 176.300 -0.084 0.000 0.964 407 D CA 0.651 54.614 54.000 -0.062 0.000 0.846 407 D CB -0.056 40.726 40.800 -0.031 0.000 0.962 407 D HN 0.462 nan 8.370 nan 0.000 0.490 408 N N 1.326 119.953 118.700 -0.122 0.000 2.739 408 N HA 0.015 4.759 4.740 0.006 0.000 0.266 408 N C -0.827 174.595 175.510 -0.146 0.000 1.168 408 N CA 0.035 52.973 53.050 -0.186 0.000 1.055 408 N CB 0.052 38.358 38.487 -0.302 0.000 1.393 408 N HN 0.072 nan 8.380 nan 0.000 0.514 409 K N 2.409 122.670 120.400 -0.232 0.000 2.123 409 K HA 0.449 4.773 4.320 0.006 0.000 0.259 409 K C -2.448 173.684 176.600 -0.781 0.000 0.960 409 K CA -1.800 54.194 56.287 -0.488 0.000 0.872 409 K CB 1.354 33.430 32.500 -0.707 0.000 1.079 409 K HN 0.299 nan 8.250 nan 0.000 0.440 410 P HA 0.009 nan 4.420 nan 0.000 0.272 410 P C 0.758 177.681 177.300 -0.628 0.000 1.230 410 P CA -0.358 62.113 63.100 -1.048 0.000 0.788 410 P CB 0.379 31.588 31.700 -0.818 0.000 0.949 411 I N 0.892 121.317 120.570 -0.242 0.000 2.194 411 I HA -0.216 3.958 4.170 0.006 0.000 0.246 411 I C 2.163 178.307 176.117 0.045 0.000 1.093 411 I CA 1.792 63.110 61.300 0.030 0.000 1.355 411 I CB -1.878 36.197 38.000 0.125 0.000 1.046 411 I HN 0.605 nan 8.210 nan 0.000 0.413 412 W N 0.988 122.326 121.300 0.062 0.000 2.519 412 W HA -0.008 4.655 4.660 0.005 0.000 0.266 412 W C 2.104 178.645 176.519 0.037 0.000 1.253 412 W CA 0.305 57.717 57.345 0.112 0.000 1.274 412 W CB -1.138 28.424 29.460 0.169 0.000 1.114 412 W HN 0.092 nan 8.180 nan 0.000 0.596 413 M N 0.762 119.961 119.600 -0.669 0.000 2.156 413 M HA -0.138 4.346 4.480 0.006 0.000 0.264 413 M C 2.052 178.145 176.300 -0.345 0.000 1.067 413 M CA 1.910 56.846 55.300 -0.607 0.000 1.131 413 M CB -0.682 31.357 32.600 -0.935 0.000 1.368 413 M HN 0.022 nan 8.290 nan 0.000 0.416 414 H N -0.345 118.582 119.070 -0.238 0.000 2.353 414 H HA -0.072 4.487 4.556 0.006 0.000 0.300 414 H C 2.141 177.414 175.328 -0.092 0.000 1.090 414 H CA 1.668 57.631 56.048 -0.141 0.000 1.327 414 H CB -0.086 29.604 29.762 -0.120 0.000 1.383 414 H HN 0.429 nan 8.280 nan 0.000 0.508 415 A N 1.039 123.892 122.820 0.056 0.000 1.883 415 A HA -0.223 4.100 4.320 0.006 0.000 0.217 415 A C 2.067 179.573 177.584 -0.131 0.000 1.186 415 A CA 1.971 53.999 52.037 -0.016 0.000 0.624 415 A CB -0.320 18.699 19.000 0.031 0.000 0.822 415 A HN 0.499 nan 8.150 nan 0.000 0.444 416 E N -0.660 119.468 120.200 -0.120 0.000 2.216 416 E HA -0.128 4.226 4.350 0.006 0.000 0.192 416 E C 1.929 178.478 176.600 -0.085 0.000 0.988 416 E CA 0.906 57.224 56.400 -0.137 0.000 0.834 416 E CB -0.093 29.592 29.700 -0.024 0.000 0.772 416 E HN 0.727 nan 8.360 nan 0.000 0.479 417 E N 0.620 120.777 120.200 -0.072 0.000 2.107 417 E HA -0.085 4.268 4.350 0.006 0.000 0.191 417 E C 2.045 178.623 176.600 -0.038 0.000 0.982 417 E CA 0.471 56.836 56.400 -0.058 0.000 0.809 417 E CB 0.135 29.790 29.700 -0.076 0.000 0.756 417 E HN 0.119 nan 8.360 nan 0.000 0.459 418 R N 0.623 121.105 120.500 -0.029 0.000 2.148 418 R HA -0.046 4.298 4.340 0.006 0.000 0.223 418 R C 1.998 178.279 176.300 -0.032 0.000 1.088 418 R CA 0.548 56.637 56.100 -0.018 0.000 0.985 418 R CB 0.013 30.312 30.300 -0.002 0.000 0.880 418 R HN 0.102 nan 8.270 nan 0.000 0.451 419 E N 0.892 121.055 120.200 -0.062 0.000 2.204 419 E HA -0.182 4.172 4.350 0.006 0.000 0.194 419 E C 1.594 178.164 176.600 -0.049 0.000 0.989 419 E CA 0.997 57.355 56.400 -0.070 0.000 0.824 419 E CB 0.276 29.901 29.700 -0.126 0.000 0.756 419 E HN 0.257 nan 8.360 nan 0.000 0.477 420 E N 0.352 120.526 120.200 -0.044 0.000 2.112 420 E HA -0.054 4.299 4.350 0.006 0.000 0.190 420 E C 1.002 177.588 176.600 -0.022 0.000 0.979 420 E CA 0.967 57.348 56.400 -0.032 0.000 0.814 420 E CB 0.109 29.790 29.700 -0.031 0.000 0.762 420 E HN 0.046 nan 8.360 nan 0.000 0.460 421 S N 0.107 115.794 115.700 -0.020 0.000 2.577 421 S HA 0.238 4.711 4.470 0.006 0.000 0.239 421 S C -0.265 174.329 174.600 -0.010 0.000 1.236 421 S CA -0.469 57.722 58.200 -0.014 0.000 1.233 421 S CB -0.361 62.831 63.200 -0.013 0.000 0.908 421 S HN 0.244 nan 8.310 nan 0.000 0.493 422 K N -0.057 120.337 120.400 -0.010 0.000 2.948 422 K HA -0.205 4.118 4.320 0.006 0.000 0.253 422 K C -0.410 176.189 176.600 -0.003 0.000 0.970 422 K CA 0.936 57.219 56.287 -0.006 0.000 0.716 422 K CB -1.493 31.004 32.500 -0.005 0.000 1.249 422 K HN 0.545 nan 8.250 nan 0.000 0.483 423 D N 0.630 121.029 120.400 -0.003 0.000 2.313 423 D HA 0.112 4.755 4.640 0.006 0.000 0.247 423 D C 1.189 177.493 176.300 0.007 0.000 1.094 423 D CA -0.359 53.641 54.000 0.001 0.000 0.925 423 D CB 1.039 41.839 40.800 -0.000 0.000 1.188 423 D HN -0.123 nan 8.370 nan 0.000 0.430 424 K N 1.793 122.196 120.400 0.006 0.000 1.969 424 K HA -0.096 4.228 4.320 0.006 0.000 0.216 424 K C 1.272 177.881 176.600 0.014 0.000 1.048 424 K CA 1.421 57.712 56.287 0.007 0.000 0.948 424 K CB -0.030 32.470 32.500 -0.000 0.000 0.726 424 K HN 0.520 nan 8.250 nan 0.000 0.442 425 R N 0.073 120.579 120.500 0.011 0.000 2.451 425 R HA 0.118 4.462 4.340 0.006 0.000 0.320 425 R C -0.489 175.809 176.300 -0.003 0.000 0.731 425 R CA -0.187 55.915 56.100 0.003 0.000 0.978 425 R CB -0.582 29.722 30.300 0.007 0.000 1.654 425 R HN 0.015 nan 8.270 nan 0.000 0.520 426 R N 2.155 122.648 120.500 -0.011 0.000 2.817 426 R HA 0.012 4.356 4.340 0.006 0.000 0.264 426 R C 0.260 176.547 176.300 -0.022 0.000 1.009 426 R CA 0.616 56.702 56.100 -0.024 0.000 1.133 426 R CB 0.230 30.492 30.300 -0.062 0.000 1.013 426 R HN 0.333 nan 8.270 nan 0.000 0.453 441 C N 1.803 121.153 119.300 0.084 0.000 2.480 441 C HA 0.289 4.753 4.460 0.006 0.000 0.317 441 C C 1.626 176.653 174.990 0.062 0.000 1.300 441 C CA 0.290 59.350 59.018 0.069 0.000 1.706 441 C CB -1.527 26.239 27.740 0.042 0.000 1.840 441 C HN 0.501 nan 8.230 nan 0.000 0.596 442 K N 0.647 121.089 120.400 0.071 0.000 2.444 442 K HA 0.097 4.421 4.320 0.006 0.000 0.193 442 K C 0.244 176.867 176.600 0.039 0.000 1.024 442 K CA 0.340 56.650 56.287 0.039 0.000 1.077 442 K CB 0.275 32.783 32.500 0.014 0.000 0.833 442 K HN 0.289 nan 8.250 nan 0.000 0.517 443 V N 2.977 122.932 119.914 0.069 0.000 2.370 443 V HA 0.036 4.159 4.120 0.006 0.000 0.257 443 V C -0.465 175.659 176.094 0.050 0.000 1.064 443 V CA -0.186 62.155 62.300 0.068 0.000 0.975 443 V CB 0.267 32.156 31.823 0.109 0.000 1.067 443 V HN 0.071 nan 8.190 nan 0.000 0.485 444 D N 3.383 123.802 120.400 0.032 0.000 2.329 444 D HA 0.637 5.281 4.640 0.006 0.000 0.232 444 D C -0.177 176.135 176.300 0.020 0.000 1.088 444 D CA 0.383 54.397 54.000 0.023 0.000 0.835 444 D CB 1.623 42.431 40.800 0.013 0.000 1.078 444 D HN 0.566 nan 8.370 nan 0.000 0.495 445 S N 2.386 118.098 115.700 0.020 0.000 2.560 445 S HA 0.345 4.819 4.470 0.006 0.000 0.283 445 S C -2.246 172.360 174.600 0.011 0.000 1.141 445 S CA -1.070 57.138 58.200 0.014 0.000 0.902 445 S CB 1.420 64.631 63.200 0.017 0.000 1.104 445 S HN -0.012 nan 8.310 nan 0.000 0.454 446 P HA -0.060 nan 4.420 nan 0.000 0.216 446 P C 1.116 178.416 177.300 -0.000 0.000 1.153 446 P CA 1.567 64.668 63.100 0.002 0.000 0.858 446 P CB -0.020 31.678 31.700 -0.002 0.000 0.789 447 T N -1.975 112.578 114.554 -0.002 0.000 3.085 447 T HA 0.013 4.367 4.350 0.006 0.000 0.263 447 T C 1.675 176.381 174.700 0.010 0.000 1.127 447 T CA 0.522 62.621 62.100 -0.003 0.000 1.103 447 T CB -0.473 68.387 68.868 -0.013 0.000 0.921 447 T HN -0.071 nan 8.240 nan 0.000 0.510 448 V N 1.628 121.552 119.914 0.018 0.000 2.685 448 V HA 0.004 4.128 4.120 0.006 0.000 0.244 448 V C 2.256 178.364 176.094 0.022 0.000 1.054 448 V CA 0.857 63.176 62.300 0.033 0.000 1.076 448 V CB -0.361 31.492 31.823 0.050 0.000 0.725 448 V HN 0.316 nan 8.190 nan 0.000 0.467 449 N N 0.640 119.349 118.700 0.015 0.000 2.104 449 N HA -0.161 4.583 4.740 0.006 0.000 0.190 449 N C 1.878 177.378 175.510 -0.016 0.000 1.024 449 N CA 2.107 55.160 53.050 0.006 0.000 0.853 449 N CB -0.690 37.802 38.487 0.008 0.000 1.008 449 N HN 0.405 nan 8.380 nan 0.000 0.424 450 T N -0.031 114.512 114.554 -0.019 0.000 2.684 450 T HA -0.131 4.223 4.350 0.006 0.000 0.267 450 T C 1.830 176.479 174.700 -0.086 0.000 1.036 450 T CA 1.847 63.925 62.100 -0.038 0.000 1.148 450 T CB -0.710 68.147 68.868 -0.018 0.000 0.863 450 T HN 0.340 nan 8.240 nan 0.000 0.436 451 T N 2.353 116.871 114.554 -0.060 0.000 2.746 451 T HA 0.029 4.383 4.350 0.006 0.000 0.267 451 T C 1.998 176.568 174.700 -0.216 0.000 1.039 451 T CA 0.861 62.892 62.100 -0.115 0.000 1.142 451 T CB -0.461 68.424 68.868 0.030 0.000 0.866 451 T HN 0.250 nan 8.240 nan 0.000 0.444 452 L N 0.426 121.594 121.223 -0.092 0.000 2.046 452 L HA -0.075 4.269 4.340 0.006 0.000 0.208 452 L C 2.908 179.717 176.870 -0.102 0.000 1.077 452 L CA 1.358 56.165 54.840 -0.056 0.000 0.747 452 L CB -0.407 41.661 42.059 0.015 0.000 0.896 452 L HN 0.182 nan 8.230 nan 0.000 0.432 453 R N -1.036 119.400 120.500 -0.108 0.000 2.153 453 R HA -0.016 4.327 4.340 0.006 0.000 0.218 453 R C 2.356 178.547 176.300 -0.180 0.000 1.072 453 R CA 1.130 57.172 56.100 -0.098 0.000 0.990 453 R CB -0.279 29.987 30.300 -0.057 0.000 0.889 453 R HN 0.261 nan 8.270 nan 0.000 0.452 454 S N 1.505 117.010 115.700 -0.324 0.000 2.377 454 S HA -0.066 4.408 4.470 0.006 0.000 0.223 454 S C 1.799 176.002 174.600 -0.662 0.000 1.030 454 S CA 0.594 58.505 58.200 -0.481 0.000 0.970 454 S CB -0.128 62.688 63.200 -0.640 0.000 0.830 454 S HN 0.125 nan 8.310 nan 0.000 0.473 455 L N 2.294 123.009 121.223 -0.846 0.000 2.141 455 L HA 0.094 4.437 4.340 0.006 0.000 0.209 455 L C 2.108 178.681 176.870 -0.495 0.000 1.094 455 L CA 1.647 56.097 54.840 -0.649 0.000 0.763 455 L CB -1.230 40.533 42.059 -0.493 0.000 0.908 455 L HN 0.300 nan 8.230 nan 0.000 0.437 456 G N -1.059 107.594 108.800 -0.246 0.000 2.408 456 G HA2 -0.218 3.745 3.960 0.006 0.000 0.217 456 G HA3 -0.218 3.745 3.960 0.006 0.000 0.217 456 G C 1.606 176.473 174.900 -0.054 0.000 1.150 456 G CA 0.690 45.764 45.100 -0.044 0.000 0.776 456 G HN 0.597 nan 8.290 nan 0.000 0.542 457 A N 0.549 123.307 122.820 -0.103 0.000 1.902 457 A HA 0.104 4.427 4.320 0.006 0.000 0.217 457 A C 2.406 179.958 177.584 -0.053 0.000 1.181 457 A CA 1.139 53.142 52.037 -0.058 0.000 0.623 457 A CB -0.430 18.541 19.000 -0.049 0.000 0.818 457 A HN 0.348 nan 8.150 nan 0.000 0.443 458 L N -1.844 119.313 121.223 -0.111 0.000 2.042 458 L HA -0.240 4.104 4.340 0.006 0.000 0.210 458 L C 2.583 179.409 176.870 -0.073 0.000 1.076 458 L CA 1.661 56.439 54.840 -0.103 0.000 0.749 458 L CB -0.517 41.453 42.059 -0.148 0.000 0.893 458 L HN 0.578 nan 8.230 nan 0.000 0.432 459 Y N -0.568 119.712 120.300 -0.033 0.000 2.242 459 Y HA -0.218 4.336 4.550 0.006 0.000 0.291 459 Y C 2.820 178.679 175.900 -0.068 0.000 1.137 459 Y CA 0.485 58.558 58.100 -0.044 0.000 1.181 459 Y CB -0.082 38.355 38.460 -0.037 0.000 0.989 459 Y HN 0.094 nan 8.280 nan 0.000 0.527 460 R N 0.079 120.625 120.500 0.077 0.000 2.080 460 R HA -0.188 4.156 4.340 0.006 0.000 0.236 460 R C 2.359 178.652 176.300 -0.012 0.000 1.137 460 R CA 1.360 57.462 56.100 0.002 0.000 0.943 460 R CB -0.404 29.887 30.300 -0.015 0.000 0.846 460 R HN 0.281 nan 8.270 nan 0.000 0.431 461 R N 0.976 121.459 120.500 -0.028 0.000 2.119 461 R HA -0.211 4.132 4.340 0.006 0.000 0.246 461 R C 2.067 178.316 176.300 -0.085 0.000 1.146 461 R CA 1.863 57.919 56.100 -0.074 0.000 0.962 461 R CB -0.144 30.076 30.300 -0.133 0.000 0.863 461 R HN 0.409 nan 8.270 nan 0.000 0.442 462 Q N -1.461 118.309 119.800 -0.050 0.000 2.472 462 Q HA 0.045 4.389 4.340 0.006 0.000 0.208 462 Q C 0.956 176.947 176.000 -0.015 0.000 0.958 462 Q CA 0.587 56.371 55.803 -0.032 0.000 0.932 462 Q CB 0.626 29.383 28.738 0.032 0.000 1.007 462 Q HN 0.638 nan 8.270 nan 0.000 0.508 463 G N 1.417 110.208 108.800 -0.014 0.000 2.176 463 G HA2 -0.290 3.674 3.960 0.006 0.000 0.253 463 G HA3 -0.290 3.674 3.960 0.006 0.000 0.253 463 G C 0.074 174.959 174.900 -0.025 0.000 0.979 463 G CA -0.114 44.974 45.100 -0.020 0.000 0.641 463 G HN 0.240 nan 8.290 nan 0.000 0.530 464 K N 0.730 121.121 120.400 -0.015 0.000 2.307 464 K HA 0.416 4.739 4.320 0.006 0.000 0.240 464 K C 1.455 177.998 176.600 -0.095 0.000 1.214 464 K CA -0.608 55.643 56.287 -0.060 0.000 1.149 464 K CB 0.249 32.692 32.500 -0.095 0.000 1.668 464 K HN 0.156 nan 8.250 nan 0.000 0.314 465 L N 1.445 122.600 121.223 -0.115 0.000 2.046 465 L HA -0.223 4.120 4.340 0.006 0.000 0.208 465 L C 2.158 178.833 176.870 -0.325 0.000 1.077 465 L CA 1.718 56.412 54.840 -0.244 0.000 0.747 465 L CB -0.280 41.671 42.059 -0.180 0.000 0.896 465 L HN 0.440 nan 8.230 nan 0.000 0.432 466 E N -0.128 120.004 120.200 -0.114 0.000 2.118 466 E HA -0.212 4.142 4.350 0.006 0.000 0.195 466 E C 2.285 178.855 176.600 -0.051 0.000 0.992 466 E CA 1.376 57.771 56.400 -0.008 0.000 0.804 466 E CB -0.682 29.021 29.700 0.006 0.000 0.741 466 E HN 0.487 nan 8.360 nan 0.000 0.458 467 A N 1.924 124.648 122.820 -0.160 0.000 1.898 467 A HA 0.001 4.325 4.320 0.006 0.000 0.216 467 A C 2.511 180.062 177.584 -0.055 0.000 1.181 467 A CA 2.078 53.957 52.037 -0.263 0.000 0.620 467 A CB -0.673 17.869 19.000 -0.763 0.000 0.819 467 A HN 0.296 nan 8.150 nan 0.000 0.442 468 A N -0.800 122.012 122.820 -0.013 0.000 1.883 468 A HA -0.227 4.097 4.320 0.006 0.000 0.217 468 A C 2.045 179.662 177.584 0.055 0.000 1.186 468 A CA 1.810 53.885 52.037 0.063 0.000 0.624 468 A CB -0.992 17.961 19.000 -0.078 0.000 0.822 468 A HN 0.624 nan 8.150 nan 0.000 0.444 469 H N 0.055 119.156 119.070 0.052 0.000 2.421 469 H HA -0.077 4.482 4.556 0.006 0.000 0.298 469 H C 2.329 177.677 175.328 0.034 0.000 1.087 469 H CA 1.793 57.860 56.048 0.033 0.000 1.330 469 H CB -0.971 28.801 29.762 0.015 0.000 1.388 469 H HN 0.501 nan 8.280 nan 0.000 0.526 470 T N 1.450 116.094 114.554 0.150 0.000 2.674 470 T HA -0.083 4.271 4.350 0.006 0.000 0.265 470 T C 2.424 177.188 174.700 0.107 0.000 1.039 470 T CA 1.033 63.194 62.100 0.102 0.000 1.150 470 T CB -0.319 68.594 68.868 0.075 0.000 0.864 470 T HN 0.211 nan 8.240 nan 0.000 0.427 471 L N 0.388 121.693 121.223 0.136 0.000 2.156 471 L HA 0.021 4.365 4.340 0.006 0.000 0.208 471 L C 2.666 179.592 176.870 0.093 0.000 1.095 471 L CA 1.219 56.136 54.840 0.129 0.000 0.770 471 L CB -0.566 41.592 42.059 0.165 0.000 0.914 471 L HN 0.311 nan 8.230 nan 0.000 0.439 472 E N 0.298 120.559 120.200 0.102 0.000 2.072 472 E HA -0.185 4.168 4.350 0.006 0.000 0.190 472 E C 1.586 178.229 176.600 0.071 0.000 0.982 472 E CA 1.139 57.590 56.400 0.085 0.000 0.803 472 E CB 0.050 29.819 29.700 0.115 0.000 0.755 472 E HN 0.393 nan 8.360 nan 0.000 0.453 473 D N -0.023 120.424 120.400 0.077 0.000 2.264 473 D HA -0.123 4.520 4.640 0.006 0.000 0.208 473 D C 1.799 178.122 176.300 0.038 0.000 0.966 473 D CA 0.483 54.510 54.000 0.045 0.000 0.864 473 D CB -0.328 40.492 40.800 0.033 0.000 0.933 473 D HN 0.185 nan 8.370 nan 0.000 0.499 474 C N 0.515 119.845 119.300 0.050 0.000 2.475 474 C HA 0.201 4.664 4.460 0.006 0.000 0.279 474 C C 2.743 177.759 174.990 0.042 0.000 1.322 474 C CA 1.024 60.070 59.018 0.047 0.000 1.734 474 C CB -0.905 26.872 27.740 0.063 0.000 2.005 474 C HN 0.307 nan 8.230 nan 0.000 0.495 475 A N -0.017 122.828 122.820 0.042 0.000 1.968 475 A HA -0.031 4.292 4.320 0.006 0.000 0.217 475 A C 2.352 179.950 177.584 0.024 0.000 1.169 475 A CA 2.016 54.072 52.037 0.031 0.000 0.638 475 A CB -0.787 18.228 19.000 0.024 0.000 0.812 475 A HN 0.609 nan 8.150 nan 0.000 0.446 476 S N -0.437 115.278 115.700 0.025 0.000 2.383 476 S HA -0.115 4.359 4.470 0.006 0.000 0.227 476 S C 1.980 176.589 174.600 0.015 0.000 1.026 476 S CA 1.151 59.362 58.200 0.018 0.000 0.981 476 S CB -0.255 62.955 63.200 0.017 0.000 0.818 476 S HN 0.604 nan 8.310 nan 0.000 0.472 477 R N 1.146 121.656 120.500 0.017 0.000 2.235 477 R HA 0.110 4.453 4.340 0.006 0.000 0.213 477 R C 0.584 176.893 176.300 0.015 0.000 1.059 477 R CA 0.823 56.931 56.100 0.015 0.000 0.997 477 R CB -0.112 30.198 30.300 0.016 0.000 0.884 477 R HN 0.269 nan 8.270 nan 0.000 0.462 478 N N 0.035 118.746 118.700 0.018 0.000 2.203 478 N HA 0.015 4.759 4.740 0.006 0.000 0.207 478 N C 0.301 175.819 175.510 0.014 0.000 1.130 478 N CA -0.028 53.033 53.050 0.017 0.000 0.861 478 N CB 0.289 38.790 38.487 0.023 0.000 1.005 478 N HN 0.093 nan 8.380 nan 0.000 0.507 479 R N 0.000 120.507 120.500 0.012 0.000 2.786 479 R HA 0.000 4.344 4.340 0.006 0.000 0.208 479 R CA 0.000 56.106 56.100 0.010 0.000 0.921 479 R CB 0.000 30.305 30.300 0.009 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535