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 3fc6_1_D DATA FIRST_RESID 203 DATA SEQUENCE QLSPEQLGMI EKLVAAQQQC NRRSFSDRLR VTPWPIAPDP QSREARQQRF DATA SEQUENCE AHFTELAIVS VQEIVDFAKQ LPGFLQLSRE DQIALLKTSA IEVMLLETSR DATA SEQUENCE RYNPGSESIT FLKDFSYNRE DFAKAGLQVE FINPIFEFSR AMNELQLNDA DATA SEQUENCE EFALLIAISI FSADRPNVQD QLQVERLQHT YVEALHAYVS INHPHDPLMF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD V 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 203 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 203 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 204 L N 1.687 122.891 121.223 -0.031 0.000 2.456 204 L HA 0.235 4.575 4.340 0.000 0.000 0.272 204 L C 0.943 177.814 176.870 0.001 0.000 1.189 204 L CA 0.090 54.928 54.840 -0.004 0.000 0.846 204 L CB 0.423 42.497 42.059 0.025 0.000 1.111 204 L HN 0.736 nan 8.230 nan 0.000 0.475 205 S N 2.527 118.229 115.700 0.004 0.000 2.593 205 S HA 0.228 4.698 4.470 0.000 0.000 0.269 205 S C -1.774 172.831 174.600 0.008 0.000 1.334 205 S CA -1.058 57.143 58.200 0.002 0.000 1.015 205 S CB 0.845 64.045 63.200 -0.001 0.000 0.912 205 S HN 0.430 nan 8.310 nan 0.000 0.541 206 P HA -0.137 nan 4.420 nan 0.000 0.216 206 P C 1.398 178.705 177.300 0.011 0.000 1.150 206 P CA 1.374 64.480 63.100 0.010 0.000 0.843 206 P CB 0.036 31.739 31.700 0.006 0.000 0.787 207 E N -0.430 119.772 120.200 0.004 0.000 2.150 207 E HA -0.212 4.138 4.350 0.000 0.000 0.193 207 E C 1.928 178.528 176.600 -0.000 0.000 0.985 207 E CA 0.910 57.309 56.400 -0.002 0.000 0.814 207 E CB -0.112 29.579 29.700 -0.014 0.000 0.752 207 E HN 0.326 nan 8.360 nan 0.000 0.466 208 Q N 0.011 119.815 119.800 0.006 0.000 2.123 208 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 208 Q C 2.383 178.414 176.000 0.053 0.000 0.966 208 Q CA 0.907 56.721 55.803 0.019 0.000 0.845 208 Q CB 0.056 28.811 28.738 0.028 0.000 0.907 208 Q HN 0.315 nan 8.270 nan 0.000 0.439 209 L N -0.168 121.087 121.223 0.054 0.000 2.046 209 L HA -0.112 4.228 4.340 0.000 0.000 0.208 209 L C 2.389 179.295 176.870 0.060 0.000 1.077 209 L CA 1.232 56.113 54.840 0.068 0.000 0.747 209 L CB -0.681 41.410 42.059 0.053 0.000 0.896 209 L HN 0.315 nan 8.230 nan 0.000 0.432 210 G N -0.734 108.091 108.800 0.042 0.000 2.408 210 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 210 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 210 G C 1.613 176.543 174.900 0.049 0.000 1.150 210 G CA 0.505 45.628 45.100 0.039 0.000 0.776 210 G HN 0.169 nan 8.290 nan 0.000 0.542 211 M N 0.291 119.919 119.600 0.048 0.000 2.200 211 M HA 0.126 4.606 4.480 0.000 0.000 0.265 211 M C 2.392 178.757 176.300 0.108 0.000 1.066 211 M CA 1.075 56.415 55.300 0.066 0.000 1.127 211 M CB -0.397 32.217 32.600 0.023 0.000 1.379 211 M HN 0.250 nan 8.290 nan 0.000 0.420 212 I N 0.437 121.065 120.570 0.096 0.000 2.163 212 I HA -0.278 3.892 4.170 0.000 0.000 0.240 212 I C 2.302 178.473 176.117 0.090 0.000 1.081 212 I CA 1.478 62.836 61.300 0.096 0.000 1.353 212 I CB -0.486 37.561 38.000 0.079 0.000 1.054 212 I HN 0.285 nan 8.210 nan 0.000 0.407 213 E N 1.732 121.980 120.200 0.080 0.000 2.114 213 E HA -0.319 4.031 4.350 0.000 0.000 0.199 213 E C 2.094 178.738 176.600 0.073 0.000 1.008 213 E CA 1.885 58.327 56.400 0.071 0.000 0.810 213 E CB -0.186 29.549 29.700 0.058 0.000 0.739 213 E HN 0.266 nan 8.360 nan 0.000 0.456 214 K N -0.162 120.282 120.400 0.074 0.000 2.026 214 K HA -0.113 4.207 4.320 0.000 0.000 0.208 214 K C 2.232 178.885 176.600 0.089 0.000 1.048 214 K CA 1.446 57.774 56.287 0.067 0.000 0.929 214 K CB -0.194 32.340 32.500 0.058 0.000 0.713 214 K HN 0.221 nan 8.250 nan 0.000 0.439 215 L N 0.633 121.934 121.223 0.130 0.000 2.012 215 L HA -0.196 4.144 4.340 0.000 0.000 0.210 215 L C 2.451 179.473 176.870 0.254 0.000 1.073 215 L CA 1.108 56.081 54.840 0.222 0.000 0.748 215 L CB -0.560 41.655 42.059 0.261 0.000 0.891 215 L HN 0.066 nan 8.230 nan 0.000 0.431 216 V N 0.205 120.211 119.914 0.152 0.000 2.295 216 V HA -0.272 3.848 4.120 0.000 0.000 0.246 216 V C 2.798 178.952 176.094 0.101 0.000 1.049 216 V CA 1.774 64.141 62.300 0.110 0.000 1.024 216 V CB -0.873 30.995 31.823 0.074 0.000 0.648 216 V HN 0.477 nan 8.190 nan 0.000 0.447 217 A N 0.043 122.917 122.820 0.090 0.000 1.908 217 A HA -0.158 4.162 4.320 0.000 0.000 0.218 217 A C 2.417 180.054 177.584 0.089 0.000 1.181 217 A CA 2.199 54.279 52.037 0.071 0.000 0.627 217 A CB -0.782 18.251 19.000 0.055 0.000 0.818 217 A HN 0.584 nan 8.150 nan 0.000 0.445 218 A N -1.044 121.853 122.820 0.128 0.000 1.933 218 A HA -0.189 4.132 4.320 0.000 0.000 0.218 218 A C 2.152 179.880 177.584 0.240 0.000 1.175 218 A CA 1.565 53.697 52.037 0.158 0.000 0.628 218 A CB -0.477 18.585 19.000 0.104 0.000 0.814 218 A HN 0.642 nan 8.150 nan 0.000 0.444 219 Q N -0.692 119.257 119.800 0.248 0.000 2.046 219 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 219 Q C 2.337 178.363 176.000 0.042 0.000 0.975 219 Q CA 1.623 57.485 55.803 0.098 0.000 0.836 219 Q CB -0.213 28.505 28.738 -0.033 0.000 0.896 219 Q HN 0.799 nan 8.270 nan 0.000 0.428 220 Q N 0.399 120.223 119.800 0.041 0.000 2.050 220 Q HA -0.203 4.138 4.340 0.000 0.000 0.202 220 Q C 2.113 178.125 176.000 0.022 0.000 0.980 220 Q CA 1.271 57.082 55.803 0.013 0.000 0.840 220 Q CB -0.071 28.672 28.738 0.010 0.000 0.898 220 Q HN 0.422 nan 8.270 nan 0.000 0.424 221 Q N -0.233 119.592 119.800 0.042 0.000 2.079 221 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 221 Q C 2.354 178.384 176.000 0.051 0.000 0.974 221 Q CA 1.333 57.161 55.803 0.042 0.000 0.840 221 Q CB -0.137 28.628 28.738 0.044 0.000 0.898 221 Q HN 0.427 nan 8.270 nan 0.000 0.430 222 C N 0.788 120.129 119.300 0.068 0.000 2.440 222 C HA -0.100 4.360 4.460 0.000 0.000 0.278 222 C C 2.434 177.458 174.990 0.056 0.000 1.295 222 C CA 0.606 59.665 59.018 0.068 0.000 1.738 222 C CB -1.266 26.532 27.740 0.097 0.000 1.987 222 C HN 0.582 nan 8.230 nan 0.000 0.492 223 N N 0.330 119.055 118.700 0.042 0.000 2.188 223 N HA -0.101 4.639 4.740 0.000 0.000 0.184 223 N C 1.962 177.519 175.510 0.078 0.000 1.018 223 N CA 0.781 53.859 53.050 0.047 0.000 0.858 223 N CB -0.146 38.348 38.487 0.011 0.000 0.989 223 N HN 0.524 nan 8.380 nan 0.000 0.426 224 R N 0.568 121.097 120.500 0.048 0.000 2.127 224 R HA -0.052 4.288 4.340 0.000 0.000 0.238 224 R C 2.272 178.646 176.300 0.124 0.000 1.134 224 R CA 1.019 57.155 56.100 0.060 0.000 0.975 224 R CB -0.065 30.244 30.300 0.015 0.000 0.865 224 R HN 0.294 nan 8.270 nan 0.000 0.447 225 R N -0.286 120.271 120.500 0.095 0.000 2.073 225 R HA -0.000 4.340 4.340 0.000 0.000 0.229 225 R C 2.404 178.768 176.300 0.106 0.000 1.120 225 R CA 1.326 57.480 56.100 0.090 0.000 0.967 225 R CB -0.141 30.197 30.300 0.062 0.000 0.862 225 R HN 0.094 nan 8.270 nan 0.000 0.436 226 S N 0.961 116.727 115.700 0.110 0.000 2.365 226 S HA -0.193 4.277 4.470 0.000 0.000 0.225 226 S C 1.556 176.244 174.600 0.147 0.000 1.039 226 S CA 1.412 59.678 58.200 0.110 0.000 1.033 226 S CB -0.368 62.897 63.200 0.109 0.000 0.887 226 S HN 0.268 nan 8.310 nan 0.000 0.447 227 F N 2.412 122.385 119.950 0.037 0.000 2.161 227 F HA -0.132 4.395 4.527 0.000 0.000 0.300 227 F C 2.360 178.183 175.800 0.039 0.000 1.089 227 F CA 1.194 59.216 58.000 0.037 0.000 1.282 227 F CB -0.377 38.633 39.000 0.016 0.000 1.010 227 F HN 0.076 nan 8.300 nan 0.000 0.485 228 S N -0.596 115.211 115.700 0.178 0.000 2.507 228 S HA -0.151 4.319 4.470 0.000 0.000 0.235 228 S C 0.970 175.581 174.600 0.017 0.000 0.988 228 S CA 1.260 59.514 58.200 0.091 0.000 0.944 228 S CB -0.337 62.925 63.200 0.103 0.000 0.762 228 S HN 0.412 nan 8.310 nan 0.000 0.526 229 D N 0.562 120.967 120.400 0.009 0.000 2.398 229 D HA 0.068 4.708 4.640 0.000 0.000 0.210 229 D C 1.830 178.132 176.300 0.003 0.000 1.094 229 D CA -0.064 53.941 54.000 0.008 0.000 0.839 229 D CB 0.123 40.936 40.800 0.022 0.000 0.963 229 D HN 0.432 nan 8.370 nan 0.000 0.506 230 R N 0.655 121.122 120.500 -0.056 0.000 2.127 230 R HA -0.082 4.258 4.340 0.000 0.000 0.238 230 R C 1.869 178.241 176.300 0.120 0.000 1.134 230 R CA 0.918 57.032 56.100 0.024 0.000 0.975 230 R CB -0.731 29.431 30.300 -0.229 0.000 0.865 230 R HN 0.253 nan 8.270 nan 0.000 0.447 231 L N 0.600 121.840 121.223 0.029 0.000 2.376 231 L HA 0.018 4.358 4.340 0.000 0.000 0.219 231 L C 1.776 178.685 176.870 0.065 0.000 1.133 231 L CA 0.830 55.706 54.840 0.060 0.000 0.816 231 L CB 0.020 42.088 42.059 0.016 0.000 0.933 231 L HN 0.101 nan 8.230 nan 0.000 0.449 232 R N -0.195 120.333 120.500 0.047 0.000 2.193 232 R HA 0.137 4.477 4.340 0.000 0.000 0.213 232 R C 0.575 176.891 176.300 0.027 0.000 1.055 232 R CA 0.241 56.359 56.100 0.030 0.000 0.995 232 R CB -0.918 29.392 30.300 0.016 0.000 0.893 232 R HN 0.182 nan 8.270 nan 0.000 0.459 233 V N 2.946 122.881 119.914 0.035 0.000 2.599 233 V HA -0.039 4.081 4.120 0.000 0.000 0.300 233 V C 0.660 176.772 176.094 0.030 0.000 1.034 233 V CA 0.238 62.534 62.300 -0.007 0.000 1.115 233 V CB 0.538 32.309 31.823 -0.086 0.000 0.934 233 V HN 0.193 nan 8.190 nan 0.000 0.485 234 T N 8.554 123.122 114.554 0.023 0.000 2.891 234 T HA 0.062 4.412 4.350 0.000 0.000 0.296 234 T C -1.877 172.889 174.700 0.109 0.000 1.025 234 T CA -0.177 61.950 62.100 0.045 0.000 1.149 234 T CB 0.160 69.041 68.868 0.022 0.000 1.007 234 T HN 0.637 nan 8.240 nan 0.000 0.528 235 P HA 0.018 nan 4.420 nan 0.000 0.274 235 P C 0.078 177.301 177.300 -0.129 0.000 1.231 235 P CA -0.762 62.337 63.100 -0.001 0.000 0.790 235 P CB 0.684 32.402 31.700 0.029 0.000 0.951 236 W N 3.770 124.737 121.300 -0.555 0.000 2.223 236 W HA 0.077 4.737 4.660 0.000 0.000 0.334 236 W C -2.259 174.120 176.519 -0.234 0.000 1.334 236 W CA -1.349 55.677 57.345 -0.532 0.000 1.246 236 W CB 0.019 29.217 29.460 -0.437 0.000 1.184 236 W HN 0.324 nan 8.180 nan 0.000 0.563 237 P HA -0.009 nan 4.420 nan 0.000 0.269 237 P C 0.227 177.361 177.300 -0.278 0.000 1.215 237 P CA 0.295 63.144 63.100 -0.418 0.000 0.780 237 P CB 0.796 32.179 31.700 -0.528 0.000 0.898 238 I N 0.354 120.838 120.570 -0.143 0.000 3.526 238 I HA 0.135 4.305 4.170 0.000 0.000 0.294 238 I C 1.104 177.181 176.117 -0.067 0.000 1.229 238 I CA 0.195 61.460 61.300 -0.059 0.000 1.408 238 I CB -0.885 37.100 38.000 -0.025 0.000 1.127 238 I HN 0.242 nan 8.210 nan 0.000 0.439 239 A N 3.072 125.833 122.820 -0.099 0.000 2.584 239 A HA 0.253 4.573 4.320 0.000 0.000 0.239 239 A C -1.985 175.559 177.584 -0.067 0.000 1.043 239 A CA -0.330 51.659 52.037 -0.080 0.000 0.756 239 A CB -0.928 18.016 19.000 -0.094 0.000 0.963 239 A HN 0.136 nan 8.150 nan 0.000 0.511 240 P HA 0.447 nan 4.420 nan 0.000 0.258 240 P C -1.299 175.985 177.300 -0.026 0.000 1.647 240 P CA 0.102 63.188 63.100 -0.024 0.000 1.099 240 P CB 0.630 32.324 31.700 -0.011 0.000 1.604 241 D N 3.492 123.872 120.400 -0.033 0.000 2.251 241 D HA 0.107 4.747 4.640 0.000 0.000 0.210 241 D C -2.249 174.032 176.300 -0.032 0.000 1.304 241 D CA -1.209 52.774 54.000 -0.029 0.000 0.912 241 D CB 1.251 42.031 40.800 -0.033 0.000 1.553 241 D HN -0.037 nan 8.370 nan 0.000 0.526 242 P HA -0.052 nan 4.420 nan 0.000 0.222 242 P C 0.942 178.232 177.300 -0.017 0.000 1.147 242 P CA 0.809 63.903 63.100 -0.011 0.000 0.790 242 P CB 0.444 32.147 31.700 0.005 0.000 0.780 243 Q N -0.907 118.882 119.800 -0.020 0.000 2.360 243 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 243 Q C 0.514 176.495 176.000 -0.032 0.000 0.915 243 Q CA 0.171 55.961 55.803 -0.022 0.000 0.943 243 Q CB -0.204 28.524 28.738 -0.016 0.000 1.064 243 Q HN 0.129 nan 8.270 nan 0.000 0.511 244 S N 0.838 116.513 115.700 -0.041 0.000 2.465 244 S HA 0.117 4.587 4.470 0.000 0.000 0.280 244 S C 1.137 175.702 174.600 -0.059 0.000 1.232 244 S CA -0.271 57.899 58.200 -0.051 0.000 1.066 244 S CB 0.732 63.895 63.200 -0.061 0.000 0.929 244 S HN 0.276 nan 8.310 nan 0.000 0.494 245 R N 3.502 123.970 120.500 -0.053 0.000 2.092 245 R HA -0.081 4.259 4.340 0.000 0.000 0.231 245 R C 2.096 178.357 176.300 -0.065 0.000 1.119 245 R CA 1.803 57.868 56.100 -0.057 0.000 0.970 245 R CB -0.273 29.996 30.300 -0.051 0.000 0.864 245 R HN 0.900 nan 8.270 nan 0.000 0.440 246 E N -0.119 120.043 120.200 -0.063 0.000 2.085 246 E HA -0.226 4.124 4.350 0.000 0.000 0.194 246 E C 1.705 178.247 176.600 -0.097 0.000 0.994 246 E CA 1.422 57.782 56.400 -0.068 0.000 0.801 246 E CB -0.108 29.555 29.700 -0.060 0.000 0.743 246 E HN 0.475 nan 8.360 nan 0.000 0.453 247 A N 1.332 124.082 122.820 -0.116 0.000 1.898 247 A HA -0.182 4.138 4.320 0.000 0.000 0.216 247 A C 2.183 179.640 177.584 -0.211 0.000 1.181 247 A CA 1.524 53.453 52.037 -0.180 0.000 0.620 247 A CB -0.572 18.322 19.000 -0.177 0.000 0.819 247 A HN 0.270 nan 8.150 nan 0.000 0.442 248 R N -0.652 119.763 120.500 -0.141 0.000 2.083 248 R HA -0.257 4.083 4.340 0.000 0.000 0.237 248 R C 2.369 178.629 176.300 -0.066 0.000 1.137 248 R CA 2.150 58.186 56.100 -0.106 0.000 0.951 248 R CB -0.329 29.933 30.300 -0.063 0.000 0.851 248 R HN 0.499 nan 8.270 nan 0.000 0.434 249 Q N 0.779 120.548 119.800 -0.052 0.000 2.084 249 Q HA -0.237 4.104 4.340 0.000 0.000 0.202 249 Q C 1.992 178.008 176.000 0.026 0.000 0.978 249 Q CA 2.243 58.055 55.803 0.015 0.000 0.844 249 Q CB -0.278 28.456 28.738 -0.007 0.000 0.898 249 Q HN 0.551 nan 8.270 nan 0.000 0.426 250 Q N -0.494 119.258 119.800 -0.081 0.000 2.096 250 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 250 Q C 2.041 177.919 176.000 -0.203 0.000 0.982 250 Q CA 1.558 57.284 55.803 -0.129 0.000 0.850 250 Q CB -0.001 28.625 28.738 -0.187 0.000 0.901 250 Q HN 0.384 nan 8.270 nan 0.000 0.422 251 R N -0.662 119.625 120.500 -0.354 0.000 2.081 251 R HA -0.142 4.198 4.340 0.000 0.000 0.235 251 R C 2.181 178.337 176.300 -0.240 0.000 1.131 251 R CA 1.429 57.185 56.100 -0.574 0.000 0.960 251 R CB -0.483 29.317 30.300 -0.833 0.000 0.856 251 R HN 0.311 nan 8.270 nan 0.000 0.436 252 F N 1.580 121.455 119.950 -0.126 0.000 2.134 252 F HA -0.220 4.307 4.527 0.000 0.000 0.299 252 F C 2.396 178.233 175.800 0.061 0.000 1.097 252 F CA 1.460 59.496 58.000 0.060 0.000 1.264 252 F CB -0.166 38.870 39.000 0.059 0.000 1.001 252 F HN 0.012 nan 8.300 nan 0.000 0.479 253 A N -0.481 122.352 122.820 0.022 0.000 1.883 253 A HA -0.303 4.017 4.320 0.000 0.000 0.217 253 A C 1.963 179.495 177.584 -0.087 0.000 1.186 253 A CA 2.081 54.087 52.037 -0.052 0.000 0.624 253 A CB -1.469 17.535 19.000 0.006 0.000 0.822 253 A HN 0.659 nan 8.150 nan 0.000 0.444 254 H N -1.145 117.818 119.070 -0.178 0.000 2.265 254 H HA -0.206 4.350 4.556 0.000 0.000 0.293 254 H C 1.669 176.918 175.328 -0.131 0.000 1.089 254 H CA 2.585 58.518 56.048 -0.192 0.000 1.244 254 H CB -0.448 29.188 29.762 -0.212 0.000 1.355 254 H HN 0.393 nan 8.280 nan 0.000 0.485 255 F N 0.522 120.385 119.950 -0.146 0.000 2.126 255 F HA -0.187 4.340 4.527 0.000 0.000 0.299 255 F C 2.997 178.614 175.800 -0.305 0.000 1.096 255 F CA 1.787 59.643 58.000 -0.240 0.000 1.255 255 F CB -1.463 37.500 39.000 -0.061 0.000 0.997 255 F HN 0.454 nan 8.300 nan 0.000 0.479 256 T N -2.538 111.898 114.554 -0.197 0.000 2.867 256 T HA -0.153 4.197 4.350 0.000 0.000 0.268 256 T C 1.706 176.313 174.700 -0.156 0.000 1.057 256 T CA 1.409 63.373 62.100 -0.227 0.000 1.136 256 T CB -0.475 68.175 68.868 -0.364 0.000 0.874 256 T HN 0.343 nan 8.240 nan 0.000 0.466 257 E N 0.890 120.989 120.200 -0.169 0.000 2.107 257 E HA 0.056 4.406 4.350 0.000 0.000 0.191 257 E C 2.222 178.722 176.600 -0.167 0.000 0.982 257 E CA 0.731 57.041 56.400 -0.150 0.000 0.809 257 E CB -0.267 29.348 29.700 -0.141 0.000 0.756 257 E HN 0.482 nan 8.360 nan 0.000 0.459 258 L N 0.566 121.647 121.223 -0.236 0.000 2.046 258 L HA -0.186 4.154 4.340 0.000 0.000 0.208 258 L C 2.589 179.349 176.870 -0.183 0.000 1.077 258 L CA 1.003 55.699 54.840 -0.240 0.000 0.747 258 L CB -0.468 41.368 42.059 -0.372 0.000 0.896 258 L HN 0.149 nan 8.230 nan 0.000 0.432 259 A N 0.184 122.914 122.820 -0.150 0.000 1.933 259 A HA -0.175 4.145 4.320 0.000 0.000 0.218 259 A C 2.198 179.735 177.584 -0.079 0.000 1.175 259 A CA 1.404 53.395 52.037 -0.077 0.000 0.628 259 A CB -0.585 18.434 19.000 0.031 0.000 0.814 259 A HN 0.352 nan 8.150 nan 0.000 0.444 260 I N -0.591 119.920 120.570 -0.099 0.000 2.179 260 I HA -0.220 3.950 4.170 0.000 0.000 0.242 260 I C 2.372 178.444 176.117 -0.075 0.000 1.088 260 I CA 1.109 62.349 61.300 -0.100 0.000 1.357 260 I CB -0.347 37.597 38.000 -0.094 0.000 1.051 260 I HN 0.156 nan 8.210 nan 0.000 0.409 261 V N 0.104 119.979 119.914 -0.065 0.000 2.282 261 V HA -0.368 3.752 4.120 0.000 0.000 0.249 261 V C 2.632 178.709 176.094 -0.028 0.000 1.057 261 V CA 2.387 64.666 62.300 -0.036 0.000 1.032 261 V CB -0.744 31.067 31.823 -0.020 0.000 0.645 261 V HN 0.503 nan 8.190 nan 0.000 0.447 262 S N -0.512 115.163 115.700 -0.041 0.000 2.359 262 S HA -0.193 4.277 4.470 0.000 0.000 0.224 262 S C 1.975 176.554 174.600 -0.035 0.000 1.035 262 S CA 2.073 60.255 58.200 -0.030 0.000 1.018 262 S CB -0.288 62.891 63.200 -0.035 0.000 0.876 262 S HN 0.334 nan 8.310 nan 0.000 0.448 263 V N 1.907 121.789 119.914 -0.052 0.000 2.343 263 V HA -0.207 3.913 4.120 0.000 0.000 0.247 263 V C 2.669 178.731 176.094 -0.053 0.000 1.051 263 V CA 2.151 64.410 62.300 -0.068 0.000 1.036 263 V CB -0.936 30.808 31.823 -0.132 0.000 0.654 263 V HN 0.564 nan 8.190 nan 0.000 0.451 264 Q N -0.269 119.504 119.800 -0.045 0.000 2.061 264 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 264 Q C 2.366 178.362 176.000 -0.007 0.000 0.984 264 Q CA 2.073 57.861 55.803 -0.025 0.000 0.846 264 Q CB -0.242 28.484 28.738 -0.019 0.000 0.902 264 Q HN 0.729 nan 8.270 nan 0.000 0.421 265 E N 0.657 120.856 120.200 -0.003 0.000 2.110 265 E HA -0.193 4.157 4.350 0.000 0.000 0.193 265 E C 1.892 178.505 176.600 0.022 0.000 0.988 265 E CA 0.804 57.212 56.400 0.013 0.000 0.804 265 E CB -0.005 29.697 29.700 0.004 0.000 0.745 265 E HN 0.340 nan 8.360 nan 0.000 0.458 266 I N 0.152 120.716 120.570 -0.010 0.000 2.252 266 I HA -0.242 3.928 4.170 0.000 0.000 0.245 266 I C 2.320 178.432 176.117 -0.008 0.000 1.102 266 I CA 0.586 61.880 61.300 -0.011 0.000 1.385 266 I CB -0.089 37.886 38.000 -0.042 0.000 1.064 266 I HN 0.047 nan 8.210 nan 0.000 0.414 267 V N 0.664 120.560 119.914 -0.031 0.000 2.295 267 V HA -0.327 3.794 4.120 0.000 0.000 0.246 267 V C 2.233 178.299 176.094 -0.047 0.000 1.049 267 V CA 2.283 64.553 62.300 -0.050 0.000 1.024 267 V CB -0.654 31.158 31.823 -0.018 0.000 0.648 267 V HN 0.444 nan 8.190 nan 0.000 0.447 268 D N -0.448 119.951 120.400 -0.002 0.000 2.123 268 D HA -0.239 4.401 4.640 0.000 0.000 0.196 268 D C 1.899 178.207 176.300 0.015 0.000 0.992 268 D CA 1.484 55.492 54.000 0.013 0.000 0.833 268 D CB -0.205 40.616 40.800 0.035 0.000 0.954 268 D HN 0.428 nan 8.370 nan 0.000 0.455 269 F N 0.643 120.524 119.950 -0.116 0.000 2.206 269 F HA 0.036 4.563 4.527 0.000 0.000 0.298 269 F C 2.109 177.774 175.800 -0.225 0.000 1.090 269 F CA 1.483 59.403 58.000 -0.134 0.000 1.323 269 F CB -0.411 38.513 39.000 -0.127 0.000 1.028 269 F HN -0.006 nan 8.300 nan 0.000 0.492 270 A N 0.513 123.152 122.820 -0.302 0.000 1.940 270 A HA -0.224 4.097 4.320 0.000 0.000 0.219 270 A C 2.169 179.290 177.584 -0.772 0.000 1.176 270 A CA 1.884 53.450 52.037 -0.784 0.000 0.631 270 A CB -0.715 17.646 19.000 -1.065 0.000 0.814 270 A HN 0.477 nan 8.150 nan 0.000 0.446 271 K N -0.423 119.762 120.400 -0.359 0.000 2.362 271 K HA -0.084 4.236 4.320 0.000 0.000 0.200 271 K C 1.835 178.399 176.600 -0.059 0.000 1.046 271 K CA 1.062 57.319 56.287 -0.049 0.000 0.952 271 K CB 0.004 32.518 32.500 0.025 0.000 0.753 271 K HN 0.455 nan 8.250 nan 0.000 0.466 272 Q N 0.328 120.001 119.800 -0.211 0.000 2.389 272 Q HA 0.055 4.396 4.340 0.000 0.000 0.204 272 Q C 0.314 176.209 176.000 -0.174 0.000 0.944 272 Q CA 0.411 56.101 55.803 -0.188 0.000 0.908 272 Q CB 0.159 28.745 28.738 -0.252 0.000 1.002 272 Q HN 0.349 nan 8.270 nan 0.000 0.493 273 L N 3.859 124.944 121.223 -0.229 0.000 2.530 273 L HA 0.105 4.445 4.340 0.000 0.000 0.273 273 L C -2.049 174.977 176.870 0.260 0.000 1.141 273 L CA -1.595 53.244 54.840 -0.002 0.000 0.905 273 L CB -0.140 41.891 42.059 -0.046 0.000 1.202 273 L HN -0.191 nan 8.230 nan 0.000 0.473 274 P HA -0.045 nan 4.420 nan 0.000 0.260 274 P C 0.921 178.359 177.300 0.230 0.000 1.172 274 P CA 0.983 64.198 63.100 0.192 0.000 0.760 274 P CB 0.718 32.498 31.700 0.134 0.000 0.773 275 G N 2.672 111.575 108.800 0.172 0.000 2.268 275 G HA2 -0.396 3.564 3.960 0.000 0.000 0.240 275 G HA3 -0.396 3.564 3.960 0.000 0.000 0.240 275 G C 0.896 175.939 174.900 0.237 0.000 1.010 275 G CA 0.262 45.440 45.100 0.130 0.000 0.618 275 G HN 0.490 nan 8.290 nan 0.000 0.516 276 F N 1.458 121.579 119.950 0.286 0.000 2.069 276 F HA 0.122 4.649 4.527 0.000 0.000 0.298 276 F C 2.521 178.406 175.800 0.142 0.000 1.113 276 F CA 2.407 60.584 58.000 0.296 0.000 1.214 276 F CB -0.320 38.790 39.000 0.182 0.000 0.978 276 F HN 0.188 nan 8.300 nan 0.000 0.474 277 L N -0.280 121.048 121.223 0.175 0.000 2.465 277 L HA -0.150 4.190 4.340 0.000 0.000 0.224 277 L C 1.798 178.656 176.870 -0.020 0.000 1.145 277 L CA 0.592 55.459 54.840 0.044 0.000 0.834 277 L CB -0.524 41.606 42.059 0.118 0.000 0.944 277 L HN 0.218 nan 8.230 nan 0.000 0.451 278 Q N -0.493 119.305 119.800 -0.002 0.000 2.424 278 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 278 Q C 0.434 176.406 176.000 -0.047 0.000 0.933 278 Q CA 0.338 56.132 55.803 -0.014 0.000 0.929 278 Q CB 0.133 28.875 28.738 0.007 0.000 1.037 278 Q HN 0.411 nan 8.270 nan 0.000 0.511 279 L N 0.653 121.819 121.223 -0.096 0.000 2.472 279 L HA 0.141 4.481 4.340 0.000 0.000 0.260 279 L C 0.805 177.600 176.870 -0.125 0.000 1.209 279 L CA -0.578 54.191 54.840 -0.117 0.000 0.817 279 L CB 0.320 42.270 42.059 -0.182 0.000 1.106 279 L HN 0.120 nan 8.230 nan 0.000 0.479 280 S N 0.938 116.583 115.700 -0.091 0.000 2.580 280 S HA 0.098 4.568 4.470 0.000 0.000 0.266 280 S C 1.177 175.716 174.600 -0.101 0.000 1.354 280 S CA -0.527 57.629 58.200 -0.074 0.000 1.008 280 S CB 0.819 63.992 63.200 -0.046 0.000 0.898 280 S HN 0.525 nan 8.310 nan 0.000 0.555 281 R N 1.282 121.741 120.500 -0.068 0.000 2.096 281 R HA -0.053 4.287 4.340 0.000 0.000 0.235 281 R C 2.220 178.490 176.300 -0.050 0.000 1.127 281 R CA 1.838 57.902 56.100 -0.060 0.000 0.968 281 R CB -1.032 29.251 30.300 -0.028 0.000 0.861 281 R HN 0.840 nan 8.270 nan 0.000 0.440 282 E N 0.405 120.584 120.200 -0.036 0.000 2.051 282 E HA -0.175 4.176 4.350 0.000 0.000 0.192 282 E C 1.436 178.023 176.600 -0.021 0.000 0.991 282 E CA 1.218 57.607 56.400 -0.019 0.000 0.799 282 E CB -0.051 29.642 29.700 -0.011 0.000 0.748 282 E HN 0.274 nan 8.360 nan 0.000 0.449 283 D N 0.657 121.031 120.400 -0.043 0.000 2.117 283 D HA -0.129 4.511 4.640 0.000 0.000 0.198 283 D C 1.997 178.255 176.300 -0.070 0.000 0.982 283 D CA 0.890 54.867 54.000 -0.039 0.000 0.828 283 D CB -0.193 40.581 40.800 -0.043 0.000 0.967 283 D HN 0.192 nan 8.370 nan 0.000 0.464 284 Q N 0.097 119.784 119.800 -0.189 0.000 2.077 284 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 284 Q C 2.438 178.475 176.000 0.063 0.000 0.989 284 Q CA 0.998 56.627 55.803 -0.288 0.000 0.853 284 Q CB -0.106 28.403 28.738 -0.383 0.000 0.907 284 Q HN 0.357 nan 8.270 nan 0.000 0.418 285 I N 0.410 121.000 120.570 0.034 0.000 2.226 285 I HA -0.275 3.895 4.170 0.000 0.000 0.245 285 I C 2.442 178.598 176.117 0.064 0.000 1.100 285 I CA 0.871 62.206 61.300 0.059 0.000 1.374 285 I CB -0.456 37.561 38.000 0.028 0.000 1.057 285 I HN 0.189 nan 8.210 nan 0.000 0.413 286 A N 1.114 123.964 122.820 0.050 0.000 1.883 286 A HA -0.179 4.141 4.320 0.000 0.000 0.217 286 A C 2.301 179.934 177.584 0.082 0.000 1.186 286 A CA 1.502 53.574 52.037 0.058 0.000 0.624 286 A CB -0.872 18.155 19.000 0.046 0.000 0.822 286 A HN 0.384 nan 8.150 nan 0.000 0.444 287 L N -0.967 120.319 121.223 0.106 0.000 2.056 287 L HA -0.153 4.187 4.340 0.000 0.000 0.207 287 L C 2.586 179.524 176.870 0.113 0.000 1.078 287 L CA 1.028 55.945 54.840 0.130 0.000 0.749 287 L CB -0.515 41.666 42.059 0.203 0.000 0.901 287 L HN 0.364 nan 8.230 nan 0.000 0.433 288 L N -0.494 120.811 121.223 0.137 0.000 2.109 288 L HA -0.169 4.171 4.340 0.000 0.000 0.207 288 L C 2.632 179.540 176.870 0.063 0.000 1.086 288 L CA 1.149 56.040 54.840 0.086 0.000 0.760 288 L CB -0.340 41.781 42.059 0.104 0.000 0.910 288 L HN 0.182 nan 8.230 nan 0.000 0.437 289 K N -0.750 119.691 120.400 0.069 0.000 2.103 289 K HA -0.135 4.186 4.320 0.000 0.000 0.207 289 K C 1.882 178.567 176.600 0.142 0.000 1.048 289 K CA 1.765 58.096 56.287 0.074 0.000 0.930 289 K CB -0.088 32.453 32.500 0.069 0.000 0.716 289 K HN 0.281 nan 8.250 nan 0.000 0.444 290 T N -0.440 114.186 114.554 0.120 0.000 3.040 290 T HA -0.040 4.310 4.350 0.000 0.000 0.252 290 T C 1.863 176.619 174.700 0.093 0.000 1.064 290 T CA 0.931 63.106 62.100 0.123 0.000 1.110 290 T CB 0.213 69.136 68.868 0.091 0.000 0.921 290 T HN 0.275 nan 8.240 nan 0.000 0.480 291 S N 1.581 117.322 115.700 0.068 0.000 2.470 291 S HA 0.238 4.709 4.470 0.000 0.000 0.225 291 S C 2.370 176.990 174.600 0.033 0.000 1.006 291 S CA 0.654 58.872 58.200 0.031 0.000 0.934 291 S CB -0.342 62.859 63.200 0.001 0.000 0.778 291 S HN 0.388 nan 8.310 nan 0.000 0.517 292 A N 2.349 125.214 122.820 0.075 0.000 1.884 292 A HA -0.116 4.204 4.320 0.000 0.000 0.219 292 A C 2.147 179.796 177.584 0.109 0.000 1.197 292 A CA 1.920 54.012 52.037 0.092 0.000 0.637 292 A CB -1.093 17.981 19.000 0.123 0.000 0.827 292 A HN 0.612 nan 8.150 nan 0.000 0.450 293 I N 0.055 120.703 120.570 0.130 0.000 2.361 293 I HA -0.211 3.959 4.170 0.000 0.000 0.251 293 I C 2.175 178.224 176.117 -0.114 0.000 1.133 293 I CA 1.941 63.198 61.300 -0.073 0.000 1.413 293 I CB -0.336 37.420 38.000 -0.406 0.000 1.073 293 I HN 0.484 nan 8.210 nan 0.000 0.424 294 E N -0.538 119.615 120.200 -0.077 0.000 2.072 294 E HA -0.155 4.195 4.350 0.000 0.000 0.191 294 E C 2.257 178.821 176.600 -0.060 0.000 0.985 294 E CA 1.521 57.864 56.400 -0.095 0.000 0.801 294 E CB -0.129 29.531 29.700 -0.067 0.000 0.750 294 E HN 0.383 nan 8.360 nan 0.000 0.452 295 V N 1.367 121.257 119.914 -0.040 0.000 2.453 295 V HA -0.238 3.882 4.120 0.000 0.000 0.247 295 V C 2.340 178.411 176.094 -0.038 0.000 1.048 295 V CA 1.460 63.733 62.300 -0.045 0.000 1.049 295 V CB -0.346 31.433 31.823 -0.074 0.000 0.672 295 V HN 0.297 nan 8.190 nan 0.000 0.457 296 M N -0.592 118.991 119.600 -0.027 0.000 2.149 296 M HA -0.194 4.287 4.480 0.000 0.000 0.261 296 M C 2.050 178.340 176.300 -0.017 0.000 1.064 296 M CA 1.969 57.261 55.300 -0.014 0.000 1.102 296 M CB -0.142 32.465 32.600 0.012 0.000 1.369 296 M HN 0.273 nan 8.290 nan 0.000 0.408 297 L N -0.325 120.866 121.223 -0.052 0.000 2.056 297 L HA -0.205 4.135 4.340 0.000 0.000 0.207 297 L C 2.274 179.222 176.870 0.130 0.000 1.078 297 L CA 0.987 55.800 54.840 -0.044 0.000 0.749 297 L CB -0.576 41.346 42.059 -0.229 0.000 0.901 297 L HN 0.350 nan 8.230 nan 0.000 0.433 298 L N -0.672 120.636 121.223 0.142 0.000 2.017 298 L HA -0.200 4.140 4.340 0.000 0.000 0.208 298 L C 2.727 179.635 176.870 0.063 0.000 1.073 298 L CA 1.122 56.109 54.840 0.245 0.000 0.745 298 L CB -0.509 41.684 42.059 0.224 0.000 0.894 298 L HN 0.265 nan 8.230 nan 0.000 0.432 299 E N -0.457 119.726 120.200 -0.029 0.000 2.150 299 E HA -0.143 4.207 4.350 0.000 0.000 0.193 299 E C 2.180 178.745 176.600 -0.059 0.000 0.985 299 E CA 1.469 57.799 56.400 -0.116 0.000 0.814 299 E CB -0.254 29.396 29.700 -0.082 0.000 0.752 299 E HN 0.461 nan 8.360 nan 0.000 0.466 300 T N 1.017 115.590 114.554 0.030 0.000 2.777 300 T HA -0.127 4.223 4.350 0.000 0.000 0.266 300 T C 2.070 176.747 174.700 -0.038 0.000 1.040 300 T CA 1.615 63.750 62.100 0.058 0.000 1.141 300 T CB -0.215 68.707 68.868 0.091 0.000 0.868 300 T HN 0.295 nan 8.240 nan 0.000 0.444 301 S N 1.999 117.696 115.700 -0.005 0.000 2.419 301 S HA -0.114 4.356 4.470 0.000 0.000 0.233 301 S C 1.912 176.469 174.600 -0.071 0.000 1.016 301 S CA 0.675 58.849 58.200 -0.045 0.000 0.974 301 S CB -0.413 62.760 63.200 -0.046 0.000 0.786 301 S HN 0.507 nan 8.310 nan 0.000 0.492 302 R N 0.627 120.994 120.500 -0.223 0.000 2.276 302 R HA 0.224 4.564 4.340 0.000 0.000 0.203 302 R C 1.596 177.788 176.300 -0.180 0.000 1.017 302 R CA 0.660 56.555 56.100 -0.341 0.000 1.010 302 R CB -0.125 29.765 30.300 -0.684 0.000 0.900 302 R HN 0.380 nan 8.270 nan 0.000 0.469 303 R N -0.259 120.158 120.500 -0.138 0.000 2.546 303 R HA 0.107 4.447 4.340 0.000 0.000 0.320 303 R C -0.800 175.419 176.300 -0.136 0.000 1.021 303 R CA -0.301 55.707 56.100 -0.153 0.000 1.088 303 R CB 0.487 30.668 30.300 -0.199 0.000 1.278 303 R HN 0.108 nan 8.270 nan 0.000 0.557 304 Y N 1.166 121.348 120.300 -0.197 0.000 2.316 304 Y HA 0.205 4.755 4.550 0.000 0.000 0.331 304 Y C -0.679 175.154 175.900 -0.112 0.000 1.083 304 Y CA -0.626 57.366 58.100 -0.180 0.000 1.206 304 Y CB 0.647 38.998 38.460 -0.183 0.000 1.195 304 Y HN -0.005 nan 8.280 nan 0.000 0.497 305 N N 8.853 127.118 118.700 -0.725 0.000 2.527 305 N HA 0.230 4.970 4.740 0.000 0.000 0.236 305 N C -2.341 172.685 175.510 -0.807 0.000 0.999 305 N CA -1.488 51.224 53.050 -0.564 0.000 0.935 305 N CB 1.336 39.627 38.487 -0.327 0.000 1.132 305 N HN 0.483 nan 8.380 nan 0.000 0.511 306 P HA -0.141 nan 4.420 nan 0.000 0.216 306 P C 1.503 178.710 177.300 -0.154 0.000 1.150 306 P CA 0.994 63.927 63.100 -0.279 0.000 0.837 306 P CB 0.242 31.944 31.700 0.004 0.000 0.786 307 G N 0.167 108.882 108.800 -0.142 0.000 2.459 307 G HA2 -0.239 3.722 3.960 0.000 0.000 0.217 307 G HA3 -0.239 3.722 3.960 0.000 0.000 0.217 307 G C 1.461 176.318 174.900 -0.071 0.000 1.183 307 G CA 1.416 46.467 45.100 -0.081 0.000 0.776 307 G HN 0.443 nan 8.290 nan 0.000 0.552 308 S N -0.150 115.485 115.700 -0.107 0.000 2.577 308 S HA 0.229 4.699 4.470 0.000 0.000 0.219 308 S C 0.453 175.037 174.600 -0.027 0.000 0.962 308 S CA 0.517 58.680 58.200 -0.061 0.000 0.921 308 S CB 0.017 63.174 63.200 -0.071 0.000 0.789 308 S HN 0.542 nan 8.310 nan 0.000 0.497 309 E N 1.780 121.942 120.200 -0.064 0.000 2.149 309 E HA -0.191 4.159 4.350 0.000 0.000 0.191 309 E C -0.075 176.668 176.600 0.238 0.000 1.384 309 E CA 0.633 57.086 56.400 0.089 0.000 0.698 309 E CB -1.960 27.876 29.700 0.227 0.000 1.086 309 E HN 0.813 nan 8.360 nan 0.000 0.338 310 S N -0.486 115.216 115.700 0.004 0.000 2.667 310 S HA 0.834 5.304 4.470 0.000 0.000 0.292 310 S C -0.281 174.302 174.600 -0.029 0.000 1.126 310 S CA -1.039 57.237 58.200 0.127 0.000 0.881 310 S CB 2.242 65.446 63.200 0.007 0.000 1.132 310 S HN 0.212 nan 8.310 nan 0.000 0.492 311 I N 1.011 121.595 120.570 0.023 0.000 2.545 311 I HA 0.459 4.630 4.170 0.000 0.000 0.292 311 I C -0.788 175.120 176.117 -0.348 0.000 1.040 311 I CA -0.450 60.737 61.300 -0.188 0.000 1.068 311 I CB 2.651 40.526 38.000 -0.208 0.000 1.251 311 I HN 0.679 nan 8.210 nan 0.000 0.424 312 T N 5.539 119.811 114.554 -0.470 0.000 2.809 312 T HA 0.565 4.915 4.350 0.000 0.000 0.284 312 T C -0.756 173.697 174.700 -0.412 0.000 0.992 312 T CA -0.400 61.475 62.100 -0.375 0.000 0.957 312 T CB 0.578 69.318 68.868 -0.214 0.000 0.942 312 T HN 0.076 nan 8.240 nan 0.000 0.439 313 F N 2.649 122.713 119.950 0.189 0.000 2.443 313 F HA 0.531 5.058 4.527 0.000 0.000 0.335 313 F C 0.991 176.902 175.800 0.186 0.000 1.104 313 F CA -1.646 56.484 58.000 0.218 0.000 1.013 313 F CB 0.882 40.076 39.000 0.324 0.000 1.136 313 F HN 0.456 nan 8.300 nan 0.000 0.470 314 L N 2.935 124.347 121.223 0.315 0.000 3.717 314 L HA -0.432 3.908 4.340 0.000 0.000 0.414 314 L C 1.053 177.974 176.870 0.085 0.000 1.228 314 L CA 0.519 55.492 54.840 0.221 0.000 0.918 314 L CB -1.654 40.500 42.059 0.159 0.000 1.865 314 L HN 0.928 nan 8.230 nan 0.000 0.922 315 K N -2.392 118.060 120.400 0.086 0.000 3.517 315 K HA -0.293 4.027 4.320 0.000 0.000 0.320 315 K C 0.863 177.383 176.600 -0.134 0.000 0.769 315 K CA 2.218 58.515 56.287 0.017 0.000 1.397 315 K CB -0.827 31.775 32.500 0.170 0.000 1.376 315 K HN 0.517 nan 8.250 nan 0.000 0.456 316 D N -0.852 119.346 120.400 -0.337 0.000 2.423 316 D HA 0.100 4.740 4.640 0.000 0.000 0.212 316 D C -0.049 175.991 176.300 -0.433 0.000 1.060 316 D CA 0.543 54.253 54.000 -0.483 0.000 0.872 316 D CB 0.241 40.600 40.800 -0.735 0.000 1.012 316 D HN 0.064 nan 8.370 nan 0.000 0.503 317 F N 1.674 121.621 119.950 -0.006 0.000 2.309 317 F HA 0.372 4.899 4.527 0.000 0.000 0.366 317 F C 0.381 175.946 175.800 -0.392 0.000 1.104 317 F CA -0.882 57.078 58.000 -0.066 0.000 1.179 317 F CB 0.632 39.897 39.000 0.442 0.000 1.437 317 F HN -0.424 nan 8.300 nan 0.000 0.528 318 S N 2.694 118.016 115.700 -0.630 0.000 2.462 318 S HA 0.707 5.177 4.470 0.000 0.000 0.294 318 S C -1.102 172.892 174.600 -1.011 0.000 1.144 318 S CA -0.547 57.289 58.200 -0.606 0.000 1.088 318 S CB 0.780 63.773 63.200 -0.345 0.000 1.009 318 S HN 0.360 nan 8.310 nan 0.000 0.484 319 Y N 1.518 121.772 120.300 -0.077 0.000 2.524 319 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 319 Y C 0.173 176.165 175.900 0.154 0.000 1.005 319 Y CA -1.372 56.646 58.100 -0.138 0.000 1.025 319 Y CB 1.353 39.505 38.460 -0.514 0.000 1.275 319 Y HN 0.699 nan 8.280 nan 0.000 0.460 320 N N -0.046 118.838 118.700 0.306 0.000 2.563 320 N HA 0.440 5.180 4.740 0.000 0.000 0.288 320 N C 0.431 176.192 175.510 0.419 0.000 1.246 320 N CA -0.994 52.296 53.050 0.400 0.000 0.946 320 N CB 0.811 39.409 38.487 0.185 0.000 1.213 320 N HN 0.544 nan 8.380 nan 0.000 0.578 321 R N -0.472 120.022 120.500 -0.010 0.000 2.117 321 R HA -0.162 4.178 4.340 0.000 0.000 0.243 321 R C 1.159 177.558 176.300 0.164 0.000 1.143 321 R CA 1.897 57.910 56.100 -0.145 0.000 0.968 321 R CB -0.377 29.636 30.300 -0.479 0.000 0.863 321 R HN 0.663 nan 8.270 nan 0.000 0.444 322 E N 0.458 120.738 120.200 0.133 0.000 2.106 322 E HA -0.149 4.202 4.350 0.000 0.000 0.192 322 E C 1.563 178.312 176.600 0.249 0.000 0.984 322 E CA 1.171 57.669 56.400 0.163 0.000 0.806 322 E CB -0.126 29.647 29.700 0.122 0.000 0.750 322 E HN 0.264 nan 8.360 nan 0.000 0.458 323 D N -0.056 120.504 120.400 0.266 0.000 2.123 323 D HA -0.152 4.488 4.640 0.000 0.000 0.196 323 D C 1.654 178.195 176.300 0.402 0.000 0.992 323 D CA 0.971 55.172 54.000 0.335 0.000 0.833 323 D CB -0.234 40.694 40.800 0.214 0.000 0.954 323 D HN 0.177 nan 8.370 nan 0.000 0.455 324 F N 1.401 121.630 119.950 0.466 0.000 2.186 324 F HA -0.029 4.498 4.527 0.000 0.000 0.299 324 F C 2.543 178.577 175.800 0.391 0.000 1.090 324 F CA 0.772 59.043 58.000 0.452 0.000 1.307 324 F CB -0.703 38.465 39.000 0.279 0.000 1.019 324 F HN -0.096 nan 8.300 nan 0.000 0.489 325 A N 0.064 123.153 122.820 0.448 0.000 1.933 325 A HA -0.207 4.113 4.320 0.000 0.000 0.218 325 A C 2.168 179.910 177.584 0.263 0.000 1.175 325 A CA 1.523 53.741 52.037 0.301 0.000 0.628 325 A CB -0.653 18.471 19.000 0.205 0.000 0.814 325 A HN 0.333 nan 8.150 nan 0.000 0.444 326 K N -0.418 120.150 120.400 0.280 0.000 2.360 326 K HA 0.003 4.323 4.320 0.000 0.000 0.201 326 K C 1.746 178.446 176.600 0.167 0.000 1.046 326 K CA 0.819 57.222 56.287 0.194 0.000 0.945 326 K CB -0.191 32.425 32.500 0.194 0.000 0.750 326 K HN 0.462 nan 8.250 nan 0.000 0.464 327 A N 0.144 123.154 122.820 0.317 0.000 2.251 327 A HA 0.210 4.530 4.320 0.000 0.000 0.209 327 A C 1.351 179.101 177.584 0.276 0.000 1.187 327 A CA 0.767 53.000 52.037 0.327 0.000 0.823 327 A CB -0.062 19.325 19.000 0.646 0.000 0.846 327 A HN 0.373 nan 8.150 nan 0.000 0.486 328 G N -1.258 107.670 108.800 0.213 0.000 2.157 328 G HA2 -0.184 3.776 3.960 0.000 0.000 0.239 328 G HA3 -0.184 3.776 3.960 0.000 0.000 0.239 328 G C 0.089 175.072 174.900 0.138 0.000 0.982 328 G CA 0.117 45.282 45.100 0.108 0.000 0.650 328 G HN 0.392 nan 8.290 nan 0.000 0.527 329 L N 1.150 122.537 121.223 0.275 0.000 2.417 329 L HA 0.425 4.765 4.340 0.000 0.000 0.268 329 L C 1.299 178.307 176.870 0.230 0.000 1.158 329 L CA -0.532 54.478 54.840 0.284 0.000 0.819 329 L CB 0.784 43.124 42.059 0.468 0.000 1.112 329 L HN 0.538 nan 8.230 nan 0.000 0.458 330 Q N 1.105 121.020 119.800 0.192 0.000 2.230 330 Q HA 0.233 4.574 4.340 0.000 0.000 0.248 330 Q C 0.506 176.621 176.000 0.193 0.000 0.915 330 Q CA -0.837 55.059 55.803 0.154 0.000 0.900 330 Q CB 1.650 30.442 28.738 0.090 0.000 1.229 330 Q HN 0.403 nan 8.270 nan 0.000 0.439 331 V N 1.901 121.896 119.914 0.134 0.000 2.453 331 V HA -0.285 3.836 4.120 0.000 0.000 0.252 331 V C 1.558 177.715 176.094 0.105 0.000 1.068 331 V CA 2.214 64.578 62.300 0.107 0.000 1.070 331 V CB -0.745 31.120 31.823 0.070 0.000 0.664 331 V HN 0.789 nan 8.190 nan 0.000 0.461 332 E N -0.567 119.701 120.200 0.114 0.000 2.204 332 E HA -0.168 4.182 4.350 0.000 0.000 0.195 332 E C 1.761 178.457 176.600 0.159 0.000 0.990 332 E CA 1.139 57.604 56.400 0.108 0.000 0.821 332 E CB -0.298 29.458 29.700 0.092 0.000 0.750 332 E HN 0.668 nan 8.360 nan 0.000 0.477 333 F N 0.016 119.975 119.950 0.016 0.000 2.220 333 F HA 0.134 4.661 4.527 0.000 0.000 0.290 333 F C 1.770 177.577 175.800 0.010 0.000 1.080 333 F CA 0.683 58.685 58.000 0.004 0.000 1.318 333 F CB -0.141 38.864 39.000 0.009 0.000 1.063 333 F HN -0.086 nan 8.300 nan 0.000 0.498 334 I N 0.528 121.132 120.570 0.056 0.000 2.179 334 I HA -0.326 3.844 4.170 0.000 0.000 0.242 334 I C 1.974 178.109 176.117 0.030 0.000 1.088 334 I CA 1.244 62.529 61.300 -0.024 0.000 1.357 334 I CB -0.555 37.501 38.000 0.093 0.000 1.051 334 I HN 0.162 nan 8.210 nan 0.000 0.409 335 N N 0.539 119.256 118.700 0.029 0.000 2.106 335 N HA -0.095 4.645 4.740 0.000 0.000 0.188 335 N C -0.766 174.773 175.510 0.048 0.000 1.029 335 N CA 1.367 54.440 53.050 0.039 0.000 0.848 335 N CB -1.638 36.862 38.487 0.022 0.000 1.007 335 N HN 0.229 nan 8.380 nan 0.000 0.423 336 P HA -0.014 nan 4.420 nan 0.000 0.218 336 P C 1.496 178.781 177.300 -0.025 0.000 1.149 336 P CA 0.824 63.919 63.100 -0.009 0.000 0.817 336 P CB 0.093 31.772 31.700 -0.035 0.000 0.785 337 I N -2.384 118.120 120.570 -0.109 0.000 2.252 337 I HA -0.227 3.943 4.170 0.000 0.000 0.245 337 I C 2.037 178.084 176.117 -0.117 0.000 1.102 337 I CA 1.365 62.562 61.300 -0.171 0.000 1.385 337 I CB -0.608 37.147 38.000 -0.409 0.000 1.064 337 I HN -0.153 nan 8.210 nan 0.000 0.414 338 F N 1.437 121.286 119.950 -0.169 0.000 2.126 338 F HA -0.214 4.313 4.527 0.000 0.000 0.299 338 F C 2.509 178.179 175.800 -0.217 0.000 1.096 338 F CA 1.599 59.500 58.000 -0.165 0.000 1.255 338 F CB -0.479 38.487 39.000 -0.055 0.000 0.997 338 F HN 0.091 nan 8.300 nan 0.000 0.479 339 E N -0.880 119.350 120.200 0.051 0.000 2.106 339 E HA -0.230 4.120 4.350 0.000 0.000 0.192 339 E C 2.031 178.597 176.600 -0.057 0.000 0.984 339 E CA 1.279 57.674 56.400 -0.008 0.000 0.806 339 E CB -0.462 29.255 29.700 0.029 0.000 0.750 339 E HN 0.415 nan 8.360 nan 0.000 0.458 340 F N 1.656 121.508 119.950 -0.163 0.000 2.146 340 F HA -0.167 4.360 4.527 0.000 0.000 0.298 340 F C 2.266 177.930 175.800 -0.227 0.000 1.096 340 F CA 1.287 59.188 58.000 -0.165 0.000 1.275 340 F CB -0.106 38.803 39.000 -0.152 0.000 1.008 340 F HN -0.160 nan 8.300 nan 0.000 0.480 341 S N 0.531 116.030 115.700 -0.334 0.000 2.368 341 S HA -0.187 4.283 4.470 0.000 0.000 0.224 341 S C 2.133 176.288 174.600 -0.741 0.000 1.029 341 S CA 1.213 59.080 58.200 -0.554 0.000 0.988 341 S CB -0.441 62.378 63.200 -0.635 0.000 0.838 341 S HN 0.408 nan 8.310 nan 0.000 0.462 342 R N 1.188 121.182 120.500 -0.844 0.000 2.081 342 R HA -0.097 4.243 4.340 0.000 0.000 0.235 342 R C 2.342 178.477 176.300 -0.275 0.000 1.131 342 R CA 1.423 57.173 56.100 -0.583 0.000 0.960 342 R CB -0.469 29.640 30.300 -0.318 0.000 0.856 342 R HN 0.389 nan 8.270 nan 0.000 0.436 343 A N 0.911 123.559 122.820 -0.286 0.000 1.898 343 A HA -0.138 4.182 4.320 0.000 0.000 0.216 343 A C 2.194 179.619 177.584 -0.266 0.000 1.181 343 A CA 1.269 53.171 52.037 -0.224 0.000 0.620 343 A CB -0.335 18.545 19.000 -0.201 0.000 0.819 343 A HN 0.258 nan 8.150 nan 0.000 0.442 344 M N 0.189 119.531 119.600 -0.431 0.000 2.080 344 M HA -0.167 4.313 4.480 0.000 0.000 0.260 344 M C 2.094 178.313 176.300 -0.134 0.000 1.068 344 M CA 1.638 56.725 55.300 -0.354 0.000 1.109 344 M CB -1.739 30.575 32.600 -0.477 0.000 1.342 344 M HN 0.678 nan 8.290 nan 0.000 0.405 345 N N 0.718 119.363 118.700 -0.091 0.000 2.094 345 N HA -0.221 4.519 4.740 0.000 0.000 0.191 345 N C 1.457 176.982 175.510 0.025 0.000 1.023 345 N CA 1.631 54.705 53.050 0.040 0.000 0.857 345 N CB -0.012 38.572 38.487 0.161 0.000 1.013 345 N HN 0.502 nan 8.380 nan 0.000 0.426 346 E N 0.529 120.720 120.200 -0.016 0.000 2.153 346 E HA -0.114 4.236 4.350 0.000 0.000 0.194 346 E C 2.167 178.756 176.600 -0.018 0.000 0.988 346 E CA 0.460 56.855 56.400 -0.008 0.000 0.811 346 E CB -0.038 29.648 29.700 -0.023 0.000 0.746 346 E HN 0.446 nan 8.360 nan 0.000 0.466 347 L N 0.595 121.786 121.223 -0.053 0.000 2.187 347 L HA -0.173 4.167 4.340 0.000 0.000 0.213 347 L C 0.579 177.436 176.870 -0.022 0.000 1.100 347 L CA 0.765 55.567 54.840 -0.063 0.000 0.765 347 L CB -0.268 41.711 42.059 -0.132 0.000 0.904 347 L HN 0.238 nan 8.230 nan 0.000 0.437 348 Q N 0.838 120.644 119.800 0.011 0.000 2.453 348 Q HA -0.198 4.142 4.340 0.000 0.000 0.330 348 Q C -0.376 175.663 176.000 0.065 0.000 1.417 348 Q CA 0.646 56.484 55.803 0.058 0.000 0.902 348 Q CB -1.731 27.043 28.738 0.060 0.000 1.154 348 Q HN 0.467 nan 8.270 nan 0.000 0.395 349 L N 1.095 122.324 121.223 0.009 0.000 2.436 349 L HA 0.170 4.511 4.340 0.000 0.000 0.265 349 L C 1.214 178.166 176.870 0.136 0.000 1.168 349 L CA -0.289 54.519 54.840 -0.054 0.000 0.815 349 L CB 0.266 42.006 42.059 -0.532 0.000 1.109 349 L HN 0.358 nan 8.230 nan 0.000 0.462 350 N N -0.271 118.517 118.700 0.146 0.000 2.538 350 N HA 0.088 4.828 4.740 0.000 0.000 0.292 350 N C 0.214 175.854 175.510 0.216 0.000 1.262 350 N CA -0.596 52.565 53.050 0.186 0.000 0.976 350 N CB 0.368 38.960 38.487 0.174 0.000 1.161 350 N HN 0.390 nan 8.380 nan 0.000 0.598 351 D N -0.459 120.036 120.400 0.159 0.000 2.117 351 D HA -0.103 4.537 4.640 0.000 0.000 0.197 351 D C 1.675 178.022 176.300 0.078 0.000 0.987 351 D CA 1.995 56.072 54.000 0.128 0.000 0.829 351 D CB -0.689 40.151 40.800 0.068 0.000 0.961 351 D HN 0.693 nan 8.370 nan 0.000 0.460 352 A N 0.871 123.686 122.820 -0.008 0.000 1.930 352 A HA -0.191 4.129 4.320 0.000 0.000 0.217 352 A C 2.076 179.528 177.584 -0.220 0.000 1.175 352 A CA 1.416 53.354 52.037 -0.165 0.000 0.627 352 A CB -0.445 18.307 19.000 -0.414 0.000 0.815 352 A HN 0.202 nan 8.150 nan 0.000 0.443 353 E N -1.223 118.861 120.200 -0.194 0.000 2.072 353 E HA -0.102 4.248 4.350 0.000 0.000 0.190 353 E C 1.641 178.150 176.600 -0.152 0.000 0.982 353 E CA 1.031 57.319 56.400 -0.187 0.000 0.803 353 E CB -0.265 29.352 29.700 -0.138 0.000 0.755 353 E HN 0.700 nan 8.360 nan 0.000 0.453 354 F N 1.071 120.983 119.950 -0.063 0.000 2.102 354 F HA -0.218 4.309 4.527 0.000 0.000 0.298 354 F C 2.462 178.210 175.800 -0.086 0.000 1.105 354 F CA 1.069 59.028 58.000 -0.068 0.000 1.239 354 F CB -0.253 38.702 39.000 -0.075 0.000 0.991 354 F HN 0.033 nan 8.300 nan 0.000 0.474 355 A N 0.157 123.041 122.820 0.108 0.000 1.902 355 A HA -0.159 4.161 4.320 0.000 0.000 0.217 355 A C 2.180 179.814 177.584 0.084 0.000 1.181 355 A CA 1.494 53.565 52.037 0.057 0.000 0.623 355 A CB -1.097 17.964 19.000 0.103 0.000 0.818 355 A HN 0.394 nan 8.150 nan 0.000 0.443 356 L N -1.297 119.959 121.223 0.057 0.000 2.046 356 L HA -0.173 4.167 4.340 0.000 0.000 0.208 356 L C 2.517 179.418 176.870 0.052 0.000 1.077 356 L CA 0.889 55.779 54.840 0.083 0.000 0.747 356 L CB -0.485 41.612 42.059 0.063 0.000 0.896 356 L HN 0.352 nan 8.230 nan 0.000 0.432 357 L N -0.105 121.128 121.223 0.016 0.000 2.093 357 L HA -0.161 4.179 4.340 0.000 0.000 0.208 357 L C 2.301 179.177 176.870 0.009 0.000 1.085 357 L CA 1.645 56.488 54.840 0.005 0.000 0.755 357 L CB -0.414 41.620 42.059 -0.041 0.000 0.904 357 L HN 0.102 nan 8.230 nan 0.000 0.435 358 I N -0.841 119.730 120.570 0.003 0.000 2.163 358 I HA -0.342 3.828 4.170 0.000 0.000 0.243 358 I C 2.533 178.625 176.117 -0.040 0.000 1.085 358 I CA 1.336 62.612 61.300 -0.040 0.000 1.347 358 I CB -0.573 37.331 38.000 -0.161 0.000 1.044 358 I HN 0.284 nan 8.210 nan 0.000 0.408 359 A N 0.811 123.605 122.820 -0.044 0.000 1.902 359 A HA -0.163 4.157 4.320 0.000 0.000 0.217 359 A C 2.297 179.795 177.584 -0.144 0.000 1.181 359 A CA 1.463 53.362 52.037 -0.229 0.000 0.623 359 A CB -0.805 17.813 19.000 -0.637 0.000 0.818 359 A HN 0.390 nan 8.150 nan 0.000 0.443 360 I N -0.530 120.029 120.570 -0.019 0.000 2.226 360 I HA -0.233 3.937 4.170 0.000 0.000 0.245 360 I C 2.888 179.051 176.117 0.077 0.000 1.100 360 I CA 1.548 62.908 61.300 0.101 0.000 1.374 360 I CB -0.243 37.822 38.000 0.108 0.000 1.057 360 I HN 0.458 nan 8.210 nan 0.000 0.413 361 S N 1.233 116.945 115.700 0.020 0.000 2.356 361 S HA -0.172 4.298 4.470 0.000 0.000 0.223 361 S C 2.102 176.696 174.600 -0.010 0.000 1.032 361 S CA 1.325 59.530 58.200 0.008 0.000 1.005 361 S CB -0.377 62.817 63.200 -0.010 0.000 0.867 361 S HN 0.344 nan 8.310 nan 0.000 0.449 362 I N 0.094 120.611 120.570 -0.089 0.000 2.163 362 I HA -0.126 4.045 4.170 0.000 0.000 0.243 362 I C 0.637 176.671 176.117 -0.138 0.000 1.085 362 I CA 1.078 62.265 61.300 -0.189 0.000 1.347 362 I CB -0.398 37.355 38.000 -0.410 0.000 1.044 362 I HN 0.251 nan 8.210 nan 0.000 0.408 363 F N 1.765 121.756 119.950 0.068 0.000 2.783 363 F HA 0.127 4.654 4.527 0.000 0.000 0.338 363 F C 0.684 176.542 175.800 0.096 0.000 1.178 363 F CA -0.148 57.918 58.000 0.110 0.000 1.343 363 F CB -0.792 38.289 39.000 0.136 0.000 1.496 363 F HN -0.174 nan 8.300 nan 0.000 0.583 364 S N 0.665 116.490 115.700 0.208 0.000 2.410 364 S HA 0.439 4.909 4.470 0.000 0.000 0.304 364 S C 1.245 175.926 174.600 0.134 0.000 1.095 364 S CA -0.398 57.890 58.200 0.146 0.000 1.089 364 S CB 1.374 64.629 63.200 0.091 0.000 0.968 364 S HN 0.502 nan 8.310 nan 0.000 0.480 365 A N 2.602 125.497 122.820 0.126 0.000 2.121 365 A HA -0.094 4.226 4.320 0.000 0.000 0.218 365 A C 1.729 179.358 177.584 0.075 0.000 1.154 365 A CA 1.178 53.276 52.037 0.102 0.000 0.679 365 A CB -0.218 18.833 19.000 0.086 0.000 0.795 365 A HN 0.822 nan 8.150 nan 0.000 0.458 366 D N -0.706 119.734 120.400 0.067 0.000 2.328 366 D HA -0.024 4.616 4.640 0.000 0.000 0.226 366 D C 0.154 176.483 176.300 0.048 0.000 1.066 366 D CA -0.256 53.774 54.000 0.050 0.000 0.861 366 D CB -0.202 40.622 40.800 0.041 0.000 0.912 366 D HN 0.072 nan 8.370 nan 0.000 0.521 367 R N 1.540 122.075 120.500 0.059 0.000 2.734 367 R HA 0.228 4.568 4.340 0.000 0.000 0.266 367 R C -2.219 174.111 176.300 0.050 0.000 1.044 367 R CA -1.642 54.492 56.100 0.057 0.000 1.128 367 R CB -0.942 29.399 30.300 0.068 0.000 1.010 367 R HN 0.115 nan 8.270 nan 0.000 0.461 368 P HA 0.066 nan 4.420 nan 0.000 0.268 368 P C -0.189 177.135 177.300 0.041 0.000 1.204 368 P CA 0.164 63.288 63.100 0.041 0.000 0.768 368 P CB 0.417 32.142 31.700 0.042 0.000 0.842 369 N N -1.112 117.609 118.700 0.033 0.000 2.925 369 N HA -0.119 4.621 4.740 0.000 0.000 0.244 369 N C -0.613 174.915 175.510 0.030 0.000 1.000 369 N CA 0.477 53.545 53.050 0.029 0.000 0.895 369 N CB -1.806 36.698 38.487 0.030 0.000 1.119 369 N HN 0.169 nan 8.380 nan 0.000 0.569 370 V N 1.892 121.828 119.914 0.036 0.000 2.508 370 V HA 0.008 4.128 4.120 0.000 0.000 0.281 370 V C 1.664 177.775 176.094 0.028 0.000 1.041 370 V CA 0.601 62.923 62.300 0.038 0.000 1.016 370 V CB 1.760 33.616 31.823 0.054 0.000 0.984 370 V HN 0.301 nan 8.190 nan 0.000 0.478 371 Q N 3.510 123.322 119.800 0.020 0.000 2.141 371 Q HA -0.028 4.312 4.340 0.000 0.000 0.194 371 Q C 0.798 176.806 176.000 0.014 0.000 0.975 371 Q CA 0.613 56.424 55.803 0.013 0.000 0.834 371 Q CB 0.137 28.878 28.738 0.005 0.000 0.916 371 Q HN 0.756 nan 8.270 nan 0.000 0.484 372 D N 0.947 121.354 120.400 0.012 0.000 2.713 372 D HA 0.036 4.676 4.640 0.000 0.000 0.229 372 D C 0.612 176.926 176.300 0.023 0.000 1.136 372 D CA 0.105 54.112 54.000 0.011 0.000 1.010 372 D CB 0.348 41.150 40.800 0.002 0.000 1.084 372 D HN 0.325 nan 8.370 nan 0.000 0.495 373 Q N 0.405 120.221 119.800 0.026 0.000 2.124 373 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 373 Q C 1.787 177.805 176.000 0.032 0.000 0.977 373 Q CA 0.792 56.617 55.803 0.037 0.000 0.850 373 Q CB 0.125 28.883 28.738 0.033 0.000 0.901 373 Q HN 0.368 nan 8.270 nan 0.000 0.429 374 L N 1.117 122.350 121.223 0.016 0.000 2.042 374 L HA -0.248 4.093 4.340 0.000 0.000 0.210 374 L C 2.368 179.238 176.870 0.000 0.000 1.076 374 L CA 2.045 56.889 54.840 0.006 0.000 0.749 374 L CB -0.584 41.473 42.059 -0.003 0.000 0.893 374 L HN 0.150 nan 8.230 nan 0.000 0.432 375 Q N -0.886 118.913 119.800 -0.002 0.000 2.079 375 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 375 Q C 2.068 178.055 176.000 -0.022 0.000 0.974 375 Q CA 2.282 58.075 55.803 -0.017 0.000 0.840 375 Q CB -0.534 28.194 28.738 -0.017 0.000 0.898 375 Q HN 0.392 nan 8.270 nan 0.000 0.430 376 V N 0.897 120.825 119.914 0.024 0.000 2.343 376 V HA -0.264 3.856 4.120 0.000 0.000 0.247 376 V C 2.110 178.242 176.094 0.064 0.000 1.051 376 V CA 2.273 64.619 62.300 0.076 0.000 1.036 376 V CB -0.572 31.349 31.823 0.164 0.000 0.654 376 V HN 0.441 nan 8.190 nan 0.000 0.451 377 E N -0.307 119.930 120.200 0.061 0.000 2.077 377 E HA -0.200 4.151 4.350 0.000 0.000 0.193 377 E C 2.508 179.144 176.600 0.060 0.000 0.989 377 E CA 1.075 57.519 56.400 0.073 0.000 0.800 377 E CB -0.165 29.567 29.700 0.052 0.000 0.746 377 E HN 0.503 nan 8.360 nan 0.000 0.452 378 R N 0.309 120.815 120.500 0.010 0.000 2.096 378 R HA -0.117 4.223 4.340 0.000 0.000 0.235 378 R C 2.416 178.709 176.300 -0.012 0.000 1.127 378 R CA 0.900 56.999 56.100 -0.001 0.000 0.968 378 R CB -0.254 30.025 30.300 -0.035 0.000 0.861 378 R HN 0.214 nan 8.270 nan 0.000 0.440 379 L N 0.298 121.450 121.223 -0.118 0.000 2.056 379 L HA -0.173 4.167 4.340 0.000 0.000 0.207 379 L C 2.791 179.617 176.870 -0.073 0.000 1.078 379 L CA 1.233 55.903 54.840 -0.283 0.000 0.749 379 L CB -0.462 41.106 42.059 -0.817 0.000 0.901 379 L HN 0.273 nan 8.230 nan 0.000 0.433 380 Q N -0.373 119.466 119.800 0.066 0.000 2.124 380 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 380 Q C 2.162 178.317 176.000 0.259 0.000 0.977 380 Q CA 1.818 57.801 55.803 0.301 0.000 0.850 380 Q CB -0.057 28.848 28.738 0.278 0.000 0.901 380 Q HN 0.536 nan 8.270 nan 0.000 0.429 381 H N -0.388 118.734 119.070 0.088 0.000 2.387 381 H HA -0.080 4.476 4.556 0.000 0.000 0.299 381 H C 1.742 177.090 175.328 0.034 0.000 1.099 381 H CA 2.206 58.291 56.048 0.062 0.000 1.315 381 H CB -0.094 29.680 29.762 0.020 0.000 1.380 381 H HN 0.165 nan 8.280 nan 0.000 0.513 382 T N -0.220 114.290 114.554 -0.073 0.000 2.746 382 T HA -0.171 4.179 4.350 0.000 0.000 0.267 382 T C 1.409 175.936 174.700 -0.287 0.000 1.039 382 T CA 1.737 63.689 62.100 -0.247 0.000 1.142 382 T CB -0.431 68.218 68.868 -0.366 0.000 0.866 382 T HN 0.423 nan 8.240 nan 0.000 0.444 383 Y N 0.707 121.015 120.300 0.012 0.000 2.220 383 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 383 Y C 2.578 178.511 175.900 0.055 0.000 1.129 383 Y CA 0.177 58.313 58.100 0.061 0.000 1.161 383 Y CB -0.928 37.614 38.460 0.137 0.000 0.997 383 Y HN -0.020 nan 8.280 nan 0.000 0.522 384 V N 0.288 120.310 119.914 0.180 0.000 2.332 384 V HA -0.323 3.797 4.120 0.000 0.000 0.248 384 V C 2.313 178.482 176.094 0.125 0.000 1.055 384 V CA 2.303 64.707 62.300 0.172 0.000 1.038 384 V CB -0.538 31.366 31.823 0.135 0.000 0.651 384 V HN 0.435 nan 8.190 nan 0.000 0.450 385 E N -0.014 120.131 120.200 -0.093 0.000 2.077 385 E HA -0.219 4.131 4.350 0.000 0.000 0.193 385 E C 2.271 178.872 176.600 0.001 0.000 0.989 385 E CA 1.294 57.629 56.400 -0.108 0.000 0.800 385 E CB -0.240 29.295 29.700 -0.275 0.000 0.746 385 E HN 0.566 nan 8.360 nan 0.000 0.452 386 A N 1.075 123.898 122.820 0.005 0.000 1.883 386 A HA -0.199 4.122 4.320 0.000 0.000 0.217 386 A C 2.152 179.809 177.584 0.122 0.000 1.186 386 A CA 1.445 53.514 52.037 0.054 0.000 0.624 386 A CB -0.739 18.289 19.000 0.046 0.000 0.822 386 A HN 0.389 nan 8.150 nan 0.000 0.444 387 L N -0.954 120.368 121.223 0.165 0.000 2.083 387 L HA -0.166 4.174 4.340 0.000 0.000 0.209 387 L C 2.329 179.310 176.870 0.184 0.000 1.083 387 L CA 2.837 57.810 54.840 0.222 0.000 0.752 387 L CB -0.752 41.489 42.059 0.302 0.000 0.899 387 L HN 0.637 nan 8.230 nan 0.000 0.433 388 H N -0.618 118.390 119.070 -0.104 0.000 2.326 388 H HA -0.017 4.539 4.556 0.000 0.000 0.301 388 H C 2.109 177.254 175.328 -0.304 0.000 1.081 388 H CA 1.674 57.330 56.048 -0.653 0.000 1.334 388 H CB -0.170 29.042 29.762 -0.917 0.000 1.385 388 H HN 0.396 nan 8.280 nan 0.000 0.504 389 A N -0.008 122.724 122.820 -0.147 0.000 1.892 389 A HA -0.275 4.045 4.320 0.000 0.000 0.218 389 A C 2.349 179.886 177.584 -0.077 0.000 1.188 389 A CA 1.879 53.844 52.037 -0.121 0.000 0.631 389 A CB -1.542 17.448 19.000 -0.017 0.000 0.822 389 A HN 0.693 nan 8.150 nan 0.000 0.447 390 Y N 0.322 120.574 120.300 -0.080 0.000 2.165 390 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 390 Y C 2.457 178.361 175.900 0.007 0.000 1.155 390 Y CA 2.020 60.110 58.100 -0.017 0.000 1.164 390 Y CB -0.167 38.316 38.460 0.040 0.000 0.978 390 Y HN 0.091 nan 8.280 nan 0.000 0.513 391 V N -1.178 118.799 119.914 0.105 0.000 2.358 391 V HA -0.277 3.843 4.120 0.000 0.000 0.246 391 V C 2.329 178.379 176.094 -0.074 0.000 1.047 391 V CA 2.032 64.371 62.300 0.064 0.000 1.035 391 V CB -0.765 31.035 31.823 -0.039 0.000 0.658 391 V HN 0.351 nan 8.190 nan 0.000 0.452 392 S N -0.118 115.431 115.700 -0.252 0.000 2.382 392 S HA -0.123 4.347 4.470 0.000 0.000 0.228 392 S C 1.809 176.292 174.600 -0.195 0.000 1.027 392 S CA 1.572 59.617 58.200 -0.258 0.000 0.991 392 S CB -0.231 62.763 63.200 -0.343 0.000 0.823 392 S HN 0.453 nan 8.310 nan 0.000 0.469 393 I N 1.770 122.217 120.570 -0.205 0.000 2.400 393 I HA 0.013 4.183 4.170 0.000 0.000 0.248 393 I C 1.712 177.666 176.117 -0.271 0.000 1.109 393 I CA 0.948 62.114 61.300 -0.222 0.000 1.425 393 I CB -0.129 37.734 38.000 -0.227 0.000 1.094 393 I HN 0.167 nan 8.210 nan 0.000 0.425 394 N N -0.683 117.818 118.700 -0.331 0.000 2.299 394 N HA 0.070 4.810 4.740 0.000 0.000 0.187 394 N C 0.068 175.279 175.510 -0.498 0.000 1.099 394 N CA 0.500 53.291 53.050 -0.432 0.000 0.867 394 N CB 0.227 38.316 38.487 -0.663 0.000 0.974 394 N HN 0.452 nan 8.380 nan 0.000 0.477 395 H N 0.109 119.062 119.070 -0.194 0.000 2.535 395 H HA 0.192 4.748 4.556 0.000 0.000 0.232 395 H C -1.657 173.552 175.328 -0.198 0.000 1.405 395 H CA -1.139 54.823 56.048 -0.144 0.000 1.224 395 H CB 1.354 31.078 29.762 -0.063 0.000 1.763 395 H HN 0.092 nan 8.280 nan 0.000 0.529 396 P HA -0.151 nan 4.420 nan 0.000 0.222 396 P C 0.737 177.844 177.300 -0.323 0.000 1.147 396 P CA 1.285 64.172 63.100 -0.355 0.000 0.790 396 P CB 0.289 31.666 31.700 -0.538 0.000 0.780 397 H N -1.430 117.647 119.070 0.011 0.000 2.528 397 H HA 0.317 4.873 4.556 0.000 0.000 0.282 397 H C -0.246 175.102 175.328 0.033 0.000 1.097 397 H CA -0.147 55.909 56.048 0.014 0.000 1.121 397 H CB 0.250 30.014 29.762 0.004 0.000 1.590 397 H HN 0.131 nan 8.280 nan 0.000 0.553 398 D N 1.009 121.473 120.400 0.108 0.000 2.968 398 D HA 0.119 4.759 4.640 0.000 0.000 0.301 398 D C -1.718 174.620 176.300 0.064 0.000 1.226 398 D CA -1.567 52.492 54.000 0.097 0.000 0.746 398 D CB 0.998 41.874 40.800 0.126 0.000 1.278 398 D HN 0.004 nan 8.370 nan 0.000 0.544 399 P HA -0.112 nan 4.420 nan 0.000 0.219 399 P C 1.764 179.113 177.300 0.082 0.000 1.146 399 P CA 0.428 63.558 63.100 0.049 0.000 0.808 399 P CB 0.509 32.241 31.700 0.053 0.000 0.779 400 L N -1.535 119.727 121.223 0.064 0.000 2.447 400 L HA -0.134 4.207 4.340 0.000 0.000 0.225 400 L C 2.648 179.537 176.870 0.031 0.000 1.148 400 L CA 0.814 55.687 54.840 0.055 0.000 0.808 400 L CB -0.815 41.264 42.059 0.034 0.000 0.928 400 L HN -0.058 nan 8.230 nan 0.000 0.448 401 M N -1.370 118.231 119.600 0.002 0.000 2.213 401 M HA -0.227 4.253 4.480 0.000 0.000 0.263 401 M C 2.225 178.519 176.300 -0.009 0.000 1.062 401 M CA 1.697 56.951 55.300 -0.077 0.000 1.105 401 M CB -0.931 31.504 32.600 -0.274 0.000 1.385 401 M HN 0.232 nan 8.290 nan 0.000 0.417 402 F N 2.512 122.413 119.950 -0.081 0.000 2.039 402 F HA -0.081 4.446 4.527 0.000 0.000 0.294 402 F C -0.652 175.147 175.800 -0.002 0.000 1.130 402 F CA 1.417 59.407 58.000 -0.017 0.000 1.189 402 F CB -1.998 37.048 39.000 0.078 0.000 0.983 402 F HN 0.064 nan 8.300 nan 0.000 0.471 403 P HA -0.194 nan 4.420 nan 0.000 0.216 403 P C 1.466 178.671 177.300 -0.158 0.000 1.150 403 P CA 1.835 64.818 63.100 -0.195 0.000 0.837 403 P CB -0.303 31.373 31.700 -0.040 0.000 0.786 404 R N -0.728 119.714 120.500 -0.096 0.000 2.091 404 R HA -0.054 4.286 4.340 0.000 0.000 0.238 404 R C 2.677 178.904 176.300 -0.121 0.000 1.136 404 R CA 1.688 57.734 56.100 -0.090 0.000 0.959 404 R CB -0.647 29.609 30.300 -0.073 0.000 0.856 404 R HN 0.253 nan 8.270 nan 0.000 0.437 405 M N 0.331 119.840 119.600 -0.151 0.000 2.132 405 M HA -0.155 4.325 4.480 0.000 0.000 0.263 405 M C 2.292 178.492 176.300 -0.166 0.000 1.065 405 M CA 1.561 56.764 55.300 -0.162 0.000 1.122 405 M CB -0.274 32.235 32.600 -0.151 0.000 1.365 405 M HN 0.162 nan 8.290 nan 0.000 0.411 406 L N -0.711 120.357 121.223 -0.258 0.000 2.083 406 L HA -0.206 4.134 4.340 0.000 0.000 0.209 406 L C 2.538 179.328 176.870 -0.133 0.000 1.083 406 L CA 0.951 55.647 54.840 -0.239 0.000 0.752 406 L CB -0.484 41.339 42.059 -0.394 0.000 0.899 406 L HN 0.339 nan 8.230 nan 0.000 0.433 407 M N -0.372 119.158 119.600 -0.116 0.000 2.374 407 M HA -0.116 4.364 4.480 0.000 0.000 0.264 407 M C 1.983 178.272 176.300 -0.017 0.000 1.067 407 M CA 1.371 56.635 55.300 -0.061 0.000 1.103 407 M CB -0.248 32.320 32.600 -0.052 0.000 1.402 407 M HN -0.095 nan 8.290 nan 0.000 0.444 408 K N 0.000 120.396 120.400 -0.008 0.000 2.209 408 K HA -0.030 4.290 4.320 0.000 0.000 0.204 408 K C 1.808 178.453 176.600 0.074 0.000 1.048 408 K CA 1.153 57.492 56.287 0.087 0.000 0.940 408 K CB -0.808 31.742 32.500 0.085 0.000 0.729 408 K HN 0.417 nan 8.250 nan 0.000 0.451 409 L N 0.221 121.450 121.223 0.010 0.000 2.141 409 L HA -0.142 4.198 4.340 0.000 0.000 0.209 409 L C 2.256 179.117 176.870 -0.016 0.000 1.094 409 L CA 0.550 55.387 54.840 -0.004 0.000 0.763 409 L CB -0.492 41.559 42.059 -0.014 0.000 0.908 409 L HN -0.135 nan 8.230 nan 0.000 0.437 410 V N -0.808 119.097 119.914 -0.014 0.000 2.307 410 V HA -0.244 3.876 4.120 0.000 0.000 0.245 410 V C 2.525 178.604 176.094 -0.026 0.000 1.045 410 V CA 2.023 64.312 62.300 -0.018 0.000 1.024 410 V CB -0.473 31.341 31.823 -0.015 0.000 0.651 410 V HN 0.403 nan 8.190 nan 0.000 0.449 411 S N 0.333 116.029 115.700 -0.007 0.000 2.402 411 S HA -0.165 4.305 4.470 0.000 0.000 0.233 411 S C 1.890 176.400 174.600 -0.150 0.000 1.030 411 S CA 1.482 59.666 58.200 -0.027 0.000 1.003 411 S CB -0.447 62.810 63.200 0.095 0.000 0.813 411 S HN 0.471 nan 8.310 nan 0.000 0.477 412 L N 0.781 121.903 121.223 -0.167 0.000 2.201 412 L HA -0.053 4.287 4.340 0.000 0.000 0.212 412 L C 2.655 179.431 176.870 -0.157 0.000 1.105 412 L CA 0.725 55.415 54.840 -0.250 0.000 0.775 412 L CB -0.321 41.628 42.059 -0.184 0.000 0.913 412 L HN 0.161 nan 8.230 nan 0.000 0.440 413 R N -0.485 119.960 120.500 -0.092 0.000 2.075 413 R HA -0.078 4.262 4.340 0.000 0.000 0.232 413 R C 2.232 178.496 176.300 -0.061 0.000 1.126 413 R CA 1.589 57.654 56.100 -0.059 0.000 0.963 413 R CB -1.389 28.891 30.300 -0.033 0.000 0.858 413 R HN 0.280 nan 8.270 nan 0.000 0.435 414 T N 2.269 116.782 114.554 -0.068 0.000 2.708 414 T HA -0.035 4.315 4.350 0.000 0.000 0.266 414 T C 2.074 176.731 174.700 -0.071 0.000 1.037 414 T CA 1.004 63.070 62.100 -0.057 0.000 1.146 414 T CB -0.216 68.623 68.868 -0.048 0.000 0.865 414 T HN 0.102 nan 8.240 nan 0.000 0.435 415 L N 0.865 122.009 121.223 -0.133 0.000 2.079 415 L HA -0.126 4.214 4.340 0.000 0.000 0.210 415 L C 2.860 179.680 176.870 -0.082 0.000 1.081 415 L CA 1.068 55.813 54.840 -0.158 0.000 0.752 415 L CB -0.606 41.249 42.059 -0.339 0.000 0.896 415 L HN 0.276 nan 8.230 nan 0.000 0.433 416 S N -0.990 114.658 115.700 -0.087 0.000 2.370 416 S HA -0.237 4.233 4.470 0.000 0.000 0.226 416 S C 2.309 176.920 174.600 0.017 0.000 1.033 416 S CA 1.810 59.989 58.200 -0.036 0.000 1.011 416 S CB -0.172 63.002 63.200 -0.042 0.000 0.852 416 S HN 0.443 nan 8.310 nan 0.000 0.457 417 S N 0.068 115.764 115.700 -0.005 0.000 2.356 417 S HA -0.072 4.398 4.470 0.000 0.000 0.223 417 S C 1.855 176.460 174.600 0.007 0.000 1.032 417 S CA 1.480 59.677 58.200 -0.006 0.000 1.005 417 S CB -0.602 62.589 63.200 -0.015 0.000 0.867 417 S HN 0.402 nan 8.310 nan 0.000 0.449 418 V N 1.733 121.666 119.914 0.032 0.000 2.282 418 V HA -0.218 3.902 4.120 0.000 0.000 0.249 418 V C 2.359 178.546 176.094 0.155 0.000 1.057 418 V CA 2.555 64.909 62.300 0.089 0.000 1.032 418 V CB -1.111 30.769 31.823 0.095 0.000 0.645 418 V HN 0.759 nan 8.190 nan 0.000 0.447 419 H N 0.342 119.459 119.070 0.079 0.000 2.319 419 H HA -0.178 4.378 4.556 0.000 0.000 0.299 419 H C 2.560 177.774 175.328 -0.191 0.000 1.092 419 H CA 2.159 58.206 56.048 -0.001 0.000 1.302 419 H CB -0.372 29.325 29.762 -0.109 0.000 1.373 419 H HN 0.393 nan 8.280 nan 0.000 0.497 420 S N -0.410 115.130 115.700 -0.265 0.000 2.383 420 S HA -0.214 4.256 4.470 0.000 0.000 0.229 420 S C 1.967 176.447 174.600 -0.200 0.000 1.030 420 S CA 1.729 59.765 58.200 -0.273 0.000 1.002 420 S CB -0.296 62.848 63.200 -0.094 0.000 0.829 420 S HN 0.707 nan 8.310 nan 0.000 0.467 421 E N 0.081 120.203 120.200 -0.130 0.000 2.072 421 E HA -0.159 4.191 4.350 0.000 0.000 0.190 421 E C 2.254 178.803 176.600 -0.085 0.000 0.982 421 E CA 1.250 57.615 56.400 -0.058 0.000 0.803 421 E CB -0.214 29.474 29.700 -0.021 0.000 0.755 421 E HN 0.587 nan 8.360 nan 0.000 0.453 422 Q N 0.906 120.557 119.800 -0.248 0.000 2.124 422 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 422 Q C 2.008 177.787 176.000 -0.368 0.000 0.977 422 Q CA 1.296 56.855 55.803 -0.407 0.000 0.850 422 Q CB -0.208 27.929 28.738 -1.002 0.000 0.901 422 Q HN 0.109 nan 8.270 nan 0.000 0.429 423 V N 0.576 120.233 119.914 -0.428 0.000 2.332 423 V HA -0.216 3.904 4.120 0.000 0.000 0.248 423 V C 2.018 178.060 176.094 -0.088 0.000 1.055 423 V CA 1.945 64.081 62.300 -0.275 0.000 1.038 423 V CB -0.790 30.843 31.823 -0.316 0.000 0.651 423 V HN 0.492 nan 8.190 nan 0.000 0.450 424 F N 1.553 121.400 119.950 -0.171 0.000 2.102 424 F HA -0.114 4.413 4.527 0.000 0.000 0.298 424 F C 2.276 178.016 175.800 -0.101 0.000 1.105 424 F CA 1.395 59.330 58.000 -0.107 0.000 1.239 424 F CB -0.599 38.346 39.000 -0.091 0.000 0.991 424 F HN 0.073 nan 8.300 nan 0.000 0.474 425 A N 0.670 123.408 122.820 -0.137 0.000 1.978 425 A HA -0.144 4.176 4.320 0.000 0.000 0.220 425 A C 2.304 179.730 177.584 -0.264 0.000 1.170 425 A CA 1.752 53.655 52.037 -0.222 0.000 0.636 425 A CB -1.195 17.748 19.000 -0.095 0.000 0.810 425 A HN 0.532 nan 8.150 nan 0.000 0.448 426 L N -1.255 119.833 121.223 -0.225 0.000 2.083 426 L HA -0.178 4.162 4.340 0.000 0.000 0.209 426 L C 2.868 179.602 176.870 -0.226 0.000 1.083 426 L CA 1.212 55.926 54.840 -0.210 0.000 0.752 426 L CB -0.512 41.474 42.059 -0.121 0.000 0.899 426 L HN 0.368 nan 8.230 nan 0.000 0.433 427 R N -0.238 120.107 120.500 -0.257 0.000 2.091 427 R HA -0.177 4.163 4.340 0.000 0.000 0.238 427 R C 2.181 178.300 176.300 -0.302 0.000 1.136 427 R CA 1.202 57.147 56.100 -0.258 0.000 0.959 427 R CB -0.509 29.622 30.300 -0.281 0.000 0.856 427 R HN 0.202 nan 8.270 nan 0.000 0.437 428 L N 1.246 122.211 121.223 -0.430 0.000 2.127 428 L HA -0.197 4.143 4.340 0.000 0.000 0.211 428 L C 1.763 178.505 176.870 -0.212 0.000 1.089 428 L CA 1.753 56.394 54.840 -0.332 0.000 0.757 428 L CB -0.513 41.333 42.059 -0.354 0.000 0.899 428 L HN 0.224 nan 8.230 nan 0.000 0.434 429 Q N -1.493 118.181 119.800 -0.210 0.000 2.280 429 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 429 Q C -0.028 175.872 176.000 -0.167 0.000 0.890 429 Q CA 0.036 55.733 55.803 -0.176 0.000 0.947 429 Q CB 0.146 28.768 28.738 -0.194 0.000 1.081 429 Q HN 0.240 nan 8.270 nan 0.000 0.502 430 D N 2.122 122.427 120.400 -0.158 0.000 2.720 430 D HA -0.181 4.459 4.640 0.000 0.000 0.229 430 D C -1.070 175.147 176.300 -0.138 0.000 1.198 430 D CA 0.849 54.774 54.000 -0.125 0.000 0.639 430 D CB -0.544 40.201 40.800 -0.092 0.000 1.003 430 D HN 0.170 nan 8.370 nan 0.000 0.411 431 K N 1.677 121.957 120.400 -0.200 0.000 2.257 431 K HA 0.204 4.524 4.320 0.000 0.000 0.270 431 K C 0.295 176.849 176.600 -0.076 0.000 1.098 431 K CA -0.577 55.543 56.287 -0.278 0.000 0.943 431 K CB 0.831 32.909 32.500 -0.705 0.000 1.316 431 K HN 0.154 nan 8.250 nan 0.000 0.447 432 K N 3.055 123.474 120.400 0.032 0.000 2.368 432 K HA 0.138 4.458 4.320 0.000 0.000 0.282 432 K C -0.002 176.734 176.600 0.227 0.000 1.035 432 K CA -0.175 56.171 56.287 0.099 0.000 0.973 432 K CB 0.592 33.129 32.500 0.062 0.000 0.957 432 K HN 0.299 nan 8.250 nan 0.000 0.474 433 L N 4.745 126.086 121.223 0.196 0.000 2.395 433 L HA 0.242 4.582 4.340 0.000 0.000 0.269 433 L C -1.870 175.056 176.870 0.093 0.000 1.133 433 L CA -2.183 52.770 54.840 0.188 0.000 0.812 433 L CB 0.334 42.506 42.059 0.189 0.000 1.125 433 L HN 0.411 nan 8.230 nan 0.000 0.452 434 P HA 0.085 nan 4.420 nan 0.000 0.271 434 P C -2.139 175.151 177.300 -0.017 0.000 1.233 434 P CA -1.068 62.035 63.100 0.004 0.000 0.789 434 P CB -0.054 31.628 31.700 -0.029 0.000 0.951 435 P HA -0.191 nan 4.420 nan 0.000 0.216 435 P C 1.536 178.797 177.300 -0.064 0.000 1.157 435 P CA 1.004 64.086 63.100 -0.031 0.000 0.880 435 P CB -0.209 31.475 31.700 -0.027 0.000 0.791 436 L N -0.760 120.410 121.223 -0.089 0.000 1.970 436 L HA -0.163 4.178 4.340 0.000 0.000 0.212 436 L C 2.273 179.008 176.870 -0.226 0.000 1.071 436 L CA 1.882 56.639 54.840 -0.139 0.000 0.751 436 L CB -1.482 40.491 42.059 -0.142 0.000 0.889 436 L HN -0.124 nan 8.230 nan 0.000 0.432 437 L N -1.212 119.861 121.223 -0.250 0.000 2.083 437 L HA -0.198 4.142 4.340 0.000 0.000 0.209 437 L C 2.698 179.434 176.870 -0.223 0.000 1.083 437 L CA 1.449 56.046 54.840 -0.405 0.000 0.752 437 L CB -0.919 41.006 42.059 -0.223 0.000 0.899 437 L HN 0.408 nan 8.230 nan 0.000 0.433 438 S N -0.284 115.376 115.700 -0.067 0.000 2.368 438 S HA -0.213 4.257 4.470 0.000 0.000 0.225 438 S C 1.892 176.484 174.600 -0.013 0.000 1.030 438 S CA 1.299 59.508 58.200 0.015 0.000 0.999 438 S CB -0.089 63.126 63.200 0.026 0.000 0.844 438 S HN 0.390 nan 8.310 nan 0.000 0.459 439 E N 0.445 120.605 120.200 -0.066 0.000 2.070 439 E HA -0.180 4.170 4.350 0.000 0.000 0.197 439 E C 2.047 178.605 176.600 -0.069 0.000 1.004 439 E CA 1.816 58.180 56.400 -0.060 0.000 0.805 439 E CB -0.300 29.354 29.700 -0.078 0.000 0.744 439 E HN 0.854 nan 8.360 nan 0.000 0.451 440 I N -3.060 117.394 120.570 -0.193 0.000 2.876 440 I HA -0.049 4.121 4.170 0.000 0.000 0.264 440 I C 1.464 177.585 176.117 0.006 0.000 1.204 440 I CA 0.528 61.699 61.300 -0.214 0.000 1.485 440 I CB -0.096 37.622 38.000 -0.470 0.000 1.103 440 I HN 0.068 nan 8.210 nan 0.000 0.446 441 W N 1.249 122.593 121.300 0.074 0.000 2.893 441 W HA 0.225 4.885 4.660 0.000 0.000 0.253 441 W C 2.034 178.586 176.519 0.054 0.000 1.171 441 W CA -0.191 57.213 57.345 0.099 0.000 1.480 441 W CB -0.767 28.798 29.460 0.176 0.000 0.963 441 W HN 0.086 nan 8.180 nan 0.000 0.637 442 D N 0.777 121.327 120.400 0.251 0.000 2.075 442 D HA -0.066 4.574 4.640 0.000 0.000 0.196 442 D C 1.010 177.381 176.300 0.119 0.000 0.985 442 D CA 2.122 56.215 54.000 0.154 0.000 0.834 442 D CB -0.084 40.781 40.800 0.107 0.000 0.987 442 D HN -0.018 nan 8.370 nan 0.000 0.452 443 V N 0.000 119.971 119.914 0.094 0.000 2.409 443 V HA 0.000 4.120 4.120 0.000 0.000 0.244 443 V CA 0.000 62.343 62.300 0.072 0.000 1.235 443 V CB 0.000 31.854 31.823 0.051 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556