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 1xvp_1_A DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPKT ETYVEANMGL NPSSPNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE AP 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.518 175.510 0.014 0.000 1.280 227 N CA 0.000 53.057 53.050 0.012 0.000 0.885 227 N CB 0.000 38.502 38.487 0.026 0.000 1.341 228 E N 2.112 122.324 120.200 0.019 0.000 2.572 228 E HA 0.028 4.378 4.350 -0.000 0.000 0.220 228 E C 0.353 176.975 176.600 0.037 0.000 0.945 228 E CA 0.090 56.502 56.400 0.020 0.000 1.070 228 E CB 0.135 29.840 29.700 0.009 0.000 1.090 228 E HN 0.587 nan 8.360 nan 0.000 0.506 229 D N 0.726 121.157 120.400 0.052 0.000 2.218 229 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 229 D C 0.227 176.594 176.300 0.110 0.000 0.976 229 D CA 0.881 54.935 54.000 0.090 0.000 0.853 229 D CB 0.107 40.962 40.800 0.090 0.000 0.939 229 D HN 0.069 nan 8.370 nan 0.000 0.481 230 M N 1.216 120.867 119.600 0.085 0.000 2.158 230 M HA 0.312 4.792 4.480 -0.000 0.000 0.326 230 M C -2.555 173.779 176.300 0.056 0.000 1.014 230 M CA -2.815 52.535 55.300 0.083 0.000 0.961 230 M CB 1.750 34.419 32.600 0.115 0.000 1.327 230 M HN -0.254 nan 8.290 nan 0.000 0.393 231 P HA -0.046 nan 4.420 nan 0.000 0.256 231 P C 0.811 178.136 177.300 0.042 0.000 1.189 231 P CA 0.203 63.319 63.100 0.026 0.000 0.808 231 P CB 0.383 32.082 31.700 -0.001 0.000 0.793 232 V N 3.805 123.763 119.914 0.074 0.000 2.392 232 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 232 V C 2.303 178.451 176.094 0.090 0.000 1.059 232 V CA 2.010 64.371 62.300 0.103 0.000 1.051 232 V CB -1.167 30.772 31.823 0.194 0.000 0.658 232 V HN 0.382 nan 8.190 nan 0.000 0.455 233 E N 0.231 120.481 120.200 0.082 0.000 2.118 233 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 233 E C 2.354 178.977 176.600 0.038 0.000 0.992 233 E CA 1.088 57.529 56.400 0.068 0.000 0.804 233 E CB -0.318 29.414 29.700 0.053 0.000 0.741 233 E HN 0.520 nan 8.360 nan 0.000 0.458 234 R N -0.243 120.266 120.500 0.015 0.000 2.236 234 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 234 R C 1.919 178.201 176.300 -0.030 0.000 1.036 234 R CA 0.562 56.654 56.100 -0.014 0.000 1.001 234 R CB 0.002 30.279 30.300 -0.038 0.000 0.896 234 R HN 0.240 nan 8.270 nan 0.000 0.464 235 I N -0.106 120.459 120.570 -0.008 0.000 2.429 235 I HA -0.175 3.995 4.170 -0.000 0.000 0.247 235 I C 2.035 178.174 176.117 0.036 0.000 1.099 235 I CA 0.419 61.713 61.300 -0.010 0.000 1.422 235 I CB -0.075 37.933 38.000 0.014 0.000 1.112 235 I HN 0.093 nan 8.210 nan 0.000 0.430 236 L N 1.209 122.460 121.223 0.048 0.000 2.131 236 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 236 L C 2.332 179.241 176.870 0.065 0.000 1.092 236 L CA 1.875 56.751 54.840 0.061 0.000 0.759 236 L CB -0.648 41.459 42.059 0.080 0.000 0.903 236 L HN 0.257 nan 8.230 nan 0.000 0.435 237 E N -0.747 119.481 120.200 0.047 0.000 2.152 237 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 237 E C 2.013 178.634 176.600 0.035 0.000 0.983 237 E CA 0.851 57.275 56.400 0.039 0.000 0.818 237 E CB -0.045 29.668 29.700 0.022 0.000 0.758 237 E HN 0.613 nan 8.360 nan 0.000 0.467 238 A N 1.131 123.960 122.820 0.014 0.000 1.968 238 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 238 A C 1.953 179.630 177.584 0.155 0.000 1.169 238 A CA 0.878 52.907 52.037 -0.014 0.000 0.638 238 A CB -0.210 18.660 19.000 -0.216 0.000 0.812 238 A HN 0.180 nan 8.150 nan 0.000 0.446 239 E N 0.453 120.776 120.200 0.204 0.000 2.028 239 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 239 E C 2.067 178.758 176.600 0.151 0.000 0.988 239 E CA 1.111 57.654 56.400 0.238 0.000 0.799 239 E CB -0.512 29.273 29.700 0.142 0.000 0.755 239 E HN 0.677 nan 8.360 nan 0.000 0.447 240 L N 0.734 122.021 121.223 0.108 0.000 2.081 240 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 240 L C 2.620 179.540 176.870 0.084 0.000 1.080 240 L CA 1.263 56.155 54.840 0.085 0.000 0.754 240 L CB -0.751 41.350 42.059 0.070 0.000 0.893 240 L HN 0.059 nan 8.230 nan 0.000 0.433 241 A N 0.075 122.948 122.820 0.088 0.000 1.877 241 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 241 A C 2.329 179.970 177.584 0.095 0.000 1.186 241 A CA 1.807 53.892 52.037 0.080 0.000 0.620 241 A CB -0.824 18.217 19.000 0.068 0.000 0.822 241 A HN 0.165 nan 8.150 nan 0.000 0.443 242 V N 1.675 121.669 119.914 0.133 0.000 2.221 242 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 242 V C 1.237 177.386 176.094 0.092 0.000 1.043 242 V CA 1.705 64.084 62.300 0.132 0.000 0.996 242 V CB -1.506 30.413 31.823 0.159 0.000 0.636 242 V HN 0.884 nan 8.190 nan 0.000 0.454 243 E N 2.370 122.620 120.200 0.082 0.000 2.760 243 E HA -0.075 4.275 4.350 -0.000 0.000 0.268 243 E C -2.450 174.186 176.600 0.060 0.000 0.935 243 E CA -0.921 55.522 56.400 0.071 0.000 0.960 243 E CB -0.769 28.977 29.700 0.076 0.000 0.931 243 E HN 0.366 nan 8.360 nan 0.000 0.483 244 P HA -0.050 nan 4.420 nan 0.000 0.268 244 P C 0.132 177.449 177.300 0.029 0.000 1.205 244 P CA -0.152 62.966 63.100 0.029 0.000 0.771 244 P CB 0.778 32.482 31.700 0.006 0.000 0.858 245 K N 1.268 121.682 120.400 0.023 0.000 2.155 245 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 245 K C 0.291 176.900 176.600 0.016 0.000 1.052 245 K CA 1.013 57.314 56.287 0.024 0.000 0.948 245 K CB -0.065 32.448 32.500 0.021 0.000 0.728 245 K HN 0.602 nan 8.250 nan 0.000 0.448 246 T N -0.191 114.363 114.554 0.001 0.000 2.832 246 T HA 0.286 4.636 4.350 -0.000 0.000 0.313 246 T C -0.634 174.042 174.700 -0.040 0.000 1.035 246 T CA -0.715 61.377 62.100 -0.013 0.000 0.950 246 T CB 1.088 69.943 68.868 -0.021 0.000 0.984 246 T HN 0.039 nan 8.240 nan 0.000 0.486 247 E N 3.428 123.613 120.200 -0.026 0.000 2.173 247 E HA 0.299 4.649 4.350 -0.000 0.000 0.249 247 E C -0.100 176.449 176.600 -0.086 0.000 0.923 247 E CA -0.633 55.727 56.400 -0.066 0.000 0.754 247 E CB 0.900 30.641 29.700 0.068 0.000 1.177 247 E HN 0.851 nan 8.360 nan 0.000 0.430 248 T N -0.609 113.815 114.554 -0.216 0.000 2.888 248 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 248 T C -0.593 173.900 174.700 -0.347 0.000 1.017 248 T CA -0.642 61.375 62.100 -0.138 0.000 1.022 248 T CB 0.979 69.801 68.868 -0.077 0.000 1.013 248 T HN 0.149 nan 8.240 nan 0.000 0.465 249 Y N 0.708 121.021 120.300 0.021 0.000 2.361 249 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 249 Y C -0.214 175.708 175.900 0.036 0.000 0.965 249 Y CA -0.979 57.142 58.100 0.036 0.000 1.091 249 Y CB 2.085 40.569 38.460 0.040 0.000 1.182 249 Y HN 0.606 nan 8.280 nan 0.000 0.450 250 V N 2.173 122.188 119.914 0.169 0.000 2.994 250 V HA 0.436 4.556 4.120 -0.000 0.000 0.318 250 V C -0.033 176.161 176.094 0.167 0.000 1.085 250 V CA -1.190 61.184 62.300 0.122 0.000 0.998 250 V CB 1.865 33.724 31.823 0.061 0.000 1.063 250 V HN 0.614 nan 8.190 nan 0.000 0.447 251 E N 0.874 121.153 120.200 0.132 0.000 2.312 251 E HA 0.698 5.048 4.350 -0.000 0.000 0.259 251 E C -0.364 176.292 176.600 0.094 0.000 1.122 251 E CA -0.292 56.199 56.400 0.151 0.000 0.922 251 E CB 1.916 31.689 29.700 0.121 0.000 1.109 251 E HN 0.846 nan 8.360 nan 0.000 0.442 252 A N 1.939 124.804 122.820 0.076 0.000 2.365 252 A HA 0.265 4.585 4.320 -0.000 0.000 0.318 252 A C 0.099 177.696 177.584 0.020 0.000 1.091 252 A CA -0.764 51.294 52.037 0.035 0.000 0.763 252 A CB 0.779 19.789 19.000 0.016 0.000 1.248 252 A HN 0.648 nan 8.150 nan 0.000 0.442 253 N N 2.433 121.138 118.700 0.009 0.000 2.374 253 N HA -0.056 4.684 4.740 -0.000 0.000 0.241 253 N C 0.881 176.388 175.510 -0.005 0.000 1.262 253 N CA -0.215 52.836 53.050 0.002 0.000 0.880 253 N CB 0.357 38.843 38.487 -0.001 0.000 1.105 253 N HN 0.592 nan 8.380 nan 0.000 0.438 254 M N 1.953 121.550 119.600 -0.006 0.000 2.610 254 M HA -0.108 4.372 4.480 -0.000 0.000 0.257 254 M C 1.236 177.527 176.300 -0.016 0.000 1.070 254 M CA 1.446 56.740 55.300 -0.010 0.000 1.047 254 M CB -2.001 30.595 32.600 -0.007 0.000 1.386 254 M HN 0.898 nan 8.290 nan 0.000 0.493 255 G N 0.095 108.885 108.800 -0.017 0.000 2.149 255 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 255 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 255 G C 0.713 175.607 174.900 -0.010 0.000 1.018 255 G CA 0.275 45.361 45.100 -0.022 0.000 0.728 255 G HN 0.501 nan 8.290 nan 0.000 0.508 256 L N -0.135 121.085 121.223 -0.004 0.000 2.375 256 L HA 0.207 4.547 4.340 -0.000 0.000 0.215 256 L C 1.082 177.955 176.870 0.005 0.000 1.108 256 L CA 0.910 55.752 54.840 0.003 0.000 0.830 256 L CB -0.148 41.913 42.059 0.004 0.000 0.959 256 L HN 0.581 nan 8.230 nan 0.000 0.457 257 N N -1.250 117.449 118.700 -0.001 0.000 2.410 257 N HA 0.245 4.985 4.740 -0.000 0.000 0.287 257 N C -2.652 172.855 175.510 -0.006 0.000 1.044 257 N CA -1.761 51.289 53.050 0.000 0.000 0.881 257 N CB 1.740 40.228 38.487 0.001 0.000 1.405 257 N HN -0.277 nan 8.380 nan 0.000 0.490 258 P HA -0.066 nan 4.420 nan 0.000 0.230 258 P C 1.304 178.598 177.300 -0.009 0.000 1.158 258 P CA 0.952 64.045 63.100 -0.011 0.000 0.769 258 P CB 0.353 32.051 31.700 -0.004 0.000 0.807 259 S N -1.308 114.390 115.700 -0.005 0.000 2.356 259 S HA -0.043 4.427 4.470 -0.000 0.000 0.219 259 S C 1.198 175.795 174.600 -0.005 0.000 1.036 259 S CA 0.283 58.481 58.200 -0.003 0.000 0.965 259 S CB -1.518 61.682 63.200 -0.001 0.000 0.864 259 S HN 0.220 nan 8.310 nan 0.000 0.471 260 S N 3.345 119.042 115.700 -0.005 0.000 2.542 260 S HA 0.094 4.564 4.470 -0.000 0.000 0.287 260 S C -1.696 172.900 174.600 -0.007 0.000 1.315 260 S CA -0.459 57.738 58.200 -0.005 0.000 1.037 260 S CB -0.474 62.723 63.200 -0.005 0.000 0.822 260 S HN 0.204 nan 8.310 nan 0.000 0.513 261 P HA -0.041 nan 4.420 nan 0.000 0.218 261 P C -0.466 176.829 177.300 -0.008 0.000 1.148 261 P CA 1.214 64.310 63.100 -0.006 0.000 0.822 261 P CB -0.224 31.475 31.700 -0.003 0.000 0.784 262 N N 0.262 118.958 118.700 -0.006 0.000 2.546 262 N HA 0.263 5.003 4.740 -0.000 0.000 0.238 262 N C -0.972 174.528 175.510 -0.017 0.000 0.984 262 N CA -0.370 52.675 53.050 -0.008 0.000 0.935 262 N CB 0.307 38.795 38.487 0.002 0.000 1.122 262 N HN -0.123 nan 8.380 nan 0.000 0.510 263 D N 2.996 123.379 120.400 -0.028 0.000 2.378 263 D HA 0.320 4.960 4.640 -0.000 0.000 0.265 263 D C -2.061 174.202 176.300 -0.062 0.000 1.229 263 D CA -2.257 51.719 54.000 -0.040 0.000 0.914 263 D CB 1.195 41.970 40.800 -0.041 0.000 1.140 263 D HN 0.124 nan 8.370 nan 0.000 0.516 264 P HA -0.379 nan 4.420 nan 0.000 0.230 264 P C 1.522 178.754 177.300 -0.112 0.000 0.781 264 P CA 1.828 64.882 63.100 -0.075 0.000 1.067 264 P CB 0.103 31.759 31.700 -0.073 0.000 0.733 265 V N -1.445 118.368 119.914 -0.168 0.000 2.231 265 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 265 V C 2.387 178.351 176.094 -0.217 0.000 1.058 265 V CA 3.063 65.196 62.300 -0.278 0.000 1.022 265 V CB -1.864 29.634 31.823 -0.541 0.000 0.640 265 V HN 0.317 nan 8.190 nan 0.000 0.445 266 T N 0.041 114.490 114.554 -0.176 0.000 2.620 266 T HA -0.305 4.045 4.350 -0.000 0.000 0.267 266 T C 1.640 176.294 174.700 -0.077 0.000 1.044 266 T CA 2.349 64.384 62.100 -0.109 0.000 1.161 266 T CB -0.698 68.126 68.868 -0.073 0.000 0.862 266 T HN 0.637 nan 8.240 nan 0.000 0.438 267 N N 0.313 118.970 118.700 -0.072 0.000 2.205 267 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 267 N C 1.820 177.294 175.510 -0.060 0.000 1.015 267 N CA 0.916 53.934 53.050 -0.053 0.000 0.862 267 N CB -0.238 38.221 38.487 -0.047 0.000 0.986 267 N HN 0.366 nan 8.380 nan 0.000 0.429 268 I N 0.443 120.961 120.570 -0.087 0.000 2.353 268 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 268 I C 1.948 178.033 176.117 -0.053 0.000 1.119 268 I CA 0.686 61.926 61.300 -0.099 0.000 1.417 268 I CB -0.230 37.691 38.000 -0.132 0.000 1.078 268 I HN 0.324 nan 8.210 nan 0.000 0.421 269 C N 0.464 119.740 119.300 -0.041 0.000 2.440 269 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 269 C C 2.774 177.771 174.990 0.011 0.000 1.295 269 C CA 0.633 59.648 59.018 -0.004 0.000 1.738 269 C CB -1.155 26.581 27.740 -0.007 0.000 1.987 269 C HN 0.529 nan 8.230 nan 0.000 0.492 270 Q N 1.167 120.969 119.800 0.002 0.000 2.119 270 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 270 Q C 2.492 178.510 176.000 0.030 0.000 0.972 270 Q CA 1.706 57.520 55.803 0.019 0.000 0.847 270 Q CB -0.333 28.408 28.738 0.004 0.000 0.903 270 Q HN 0.746 nan 8.270 nan 0.000 0.433 271 A N 1.434 124.261 122.820 0.012 0.000 1.841 271 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 271 A C 2.368 179.982 177.584 0.049 0.000 1.195 271 A CA 1.550 53.600 52.037 0.021 0.000 0.611 271 A CB -1.041 17.951 19.000 -0.013 0.000 0.835 271 A HN 0.383 nan 8.150 nan 0.000 0.443 272 A N -0.314 122.532 122.820 0.045 0.000 1.978 272 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 272 A C 1.764 179.370 177.584 0.037 0.000 1.170 272 A CA 2.267 54.347 52.037 0.071 0.000 0.636 272 A CB -0.792 18.272 19.000 0.106 0.000 0.810 272 A HN 0.655 nan 8.150 nan 0.000 0.448 273 D N -0.708 119.724 120.400 0.054 0.000 2.097 273 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 273 D C 2.017 178.482 176.300 0.276 0.000 0.984 273 D CA 1.604 55.664 54.000 0.099 0.000 0.826 273 D CB -0.089 40.806 40.800 0.159 0.000 0.973 273 D HN 0.466 nan 8.370 nan 0.000 0.460 274 K N -0.233 120.310 120.400 0.239 0.000 2.009 274 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 274 K C 1.927 178.695 176.600 0.280 0.000 1.049 274 K CA 1.197 57.640 56.287 0.259 0.000 0.929 274 K CB -0.002 32.563 32.500 0.108 0.000 0.714 274 K HN 0.121 nan 8.250 nan 0.000 0.440 275 Q N 0.558 120.450 119.800 0.154 0.000 2.500 275 Q HA -0.088 4.252 4.340 -0.000 0.000 0.213 275 Q C 1.892 177.926 176.000 0.057 0.000 0.974 275 Q CA 0.475 56.344 55.803 0.109 0.000 0.918 275 Q CB -0.019 28.767 28.738 0.080 0.000 0.980 275 Q HN 0.259 nan 8.270 nan 0.000 0.505 276 L N -0.748 120.458 121.223 -0.029 0.000 2.023 276 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 276 L C 1.818 178.554 176.870 -0.222 0.000 1.073 276 L CA 1.504 56.102 54.840 -0.403 0.000 0.745 276 L CB -0.886 40.541 42.059 -1.053 0.000 0.900 276 L HN 0.074 nan 8.230 nan 0.000 0.435 277 F N -0.129 119.898 119.950 0.127 0.000 2.043 277 F HA -0.321 4.206 4.527 0.000 0.000 0.297 277 F C 2.774 178.695 175.800 0.201 0.000 1.121 277 F CA 2.103 60.309 58.000 0.344 0.000 1.199 277 F CB -1.708 37.453 39.000 0.269 0.000 0.968 277 F HN 0.252 nan 8.300 nan 0.000 0.478 278 T N -0.990 113.769 114.554 0.341 0.000 2.881 278 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 278 T C 1.914 176.739 174.700 0.208 0.000 1.068 278 T CA 1.219 63.457 62.100 0.230 0.000 1.131 278 T CB -0.709 68.261 68.868 0.170 0.000 0.871 278 T HN 0.169 nan 8.240 nan 0.000 0.479 279 L N 1.157 122.474 121.223 0.157 0.000 2.083 279 L HA 0.103 4.443 4.340 -0.000 0.000 0.209 279 L C 2.577 179.587 176.870 0.233 0.000 1.083 279 L CA 1.175 56.103 54.840 0.147 0.000 0.752 279 L CB -0.890 41.189 42.059 0.033 0.000 0.899 279 L HN 0.197 nan 8.230 nan 0.000 0.433 280 V N -0.020 120.015 119.914 0.202 0.000 2.255 280 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 280 V C 2.609 178.808 176.094 0.175 0.000 1.051 280 V CA 1.972 64.395 62.300 0.206 0.000 1.018 280 V CB -0.650 31.323 31.823 0.249 0.000 0.641 280 V HN 0.464 nan 8.190 nan 0.000 0.445 281 E N -1.173 119.137 120.200 0.184 0.000 2.204 281 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 281 E C 1.778 178.434 176.600 0.094 0.000 0.989 281 E CA 1.345 57.824 56.400 0.132 0.000 0.824 281 E CB -0.385 29.397 29.700 0.138 0.000 0.756 281 E HN 0.872 nan 8.360 nan 0.000 0.477 282 W N 1.910 123.199 121.300 -0.017 0.000 2.388 282 W HA -0.055 4.605 4.660 -0.000 0.000 0.294 282 W C 2.283 178.719 176.519 -0.139 0.000 1.212 282 W CA 1.941 59.247 57.345 -0.064 0.000 1.271 282 W CB -0.198 29.215 29.460 -0.078 0.000 1.126 282 W HN 0.040 nan 8.180 nan 0.000 0.535 283 A N 1.198 123.928 122.820 -0.149 0.000 1.841 283 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 283 A C 1.991 179.240 177.584 -0.557 0.000 1.199 283 A CA 2.361 54.017 52.037 -0.634 0.000 0.621 283 A CB -1.053 17.665 19.000 -0.470 0.000 0.835 283 A HN 0.327 nan 8.150 nan 0.000 0.445 284 K N -0.621 119.702 120.400 -0.129 0.000 2.013 284 K HA -0.263 4.057 4.320 -0.000 0.000 0.225 284 K C 1.994 178.543 176.600 -0.085 0.000 1.056 284 K CA 2.205 58.514 56.287 0.036 0.000 0.971 284 K CB -0.365 32.168 32.500 0.056 0.000 0.731 284 K HN 0.408 nan 8.250 nan 0.000 0.450 285 R N 0.480 120.871 120.500 -0.182 0.000 2.371 285 R HA -0.076 4.263 4.340 -0.000 0.000 0.226 285 R C 0.413 176.536 176.300 -0.294 0.000 1.132 285 R CA 0.376 56.352 56.100 -0.207 0.000 1.027 285 R CB -0.296 29.881 30.300 -0.205 0.000 0.848 285 R HN 0.188 nan 8.270 nan 0.000 0.479 286 I N 3.171 123.493 120.570 -0.414 0.000 2.395 286 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 286 I C -1.924 174.148 176.117 -0.075 0.000 1.023 286 I CA -3.259 57.811 61.300 -0.383 0.000 1.350 286 I CB 0.786 38.356 38.000 -0.716 0.000 1.409 286 I HN -0.196 nan 8.210 nan 0.000 0.507 287 P HA -0.080 nan 4.420 nan 0.000 0.258 287 P C -0.019 177.289 177.300 0.012 0.000 1.172 287 P CA 0.744 63.766 63.100 -0.130 0.000 0.762 287 P CB 0.080 31.680 31.700 -0.167 0.000 0.764 288 H N 0.257 119.392 119.070 0.108 0.000 3.641 288 H HA -0.203 4.353 4.556 -0.000 0.000 0.193 288 H C 0.834 176.232 175.328 0.116 0.000 1.013 288 H CA 1.079 57.163 56.048 0.060 0.000 1.212 288 H CB -2.239 27.502 29.762 -0.035 0.000 1.089 288 H HN 0.427 nan 8.280 nan 0.000 0.339 289 F N 1.559 121.635 119.950 0.211 0.000 2.206 289 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 289 F C 2.276 178.148 175.800 0.120 0.000 1.090 289 F CA 1.779 59.924 58.000 0.242 0.000 1.323 289 F CB 0.091 39.211 39.000 0.201 0.000 1.028 289 F HN 0.041 nan 8.300 nan 0.000 0.492 290 S N -0.448 115.331 115.700 0.132 0.000 2.453 290 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 290 S C 1.119 175.705 174.600 -0.024 0.000 1.005 290 S CA 0.714 58.931 58.200 0.028 0.000 0.949 290 S CB -0.290 62.952 63.200 0.070 0.000 0.774 290 S HN 0.304 nan 8.310 nan 0.000 0.510 291 E N 1.017 121.222 120.200 0.008 0.000 2.321 291 E HA 0.285 4.635 4.350 -0.000 0.000 0.189 291 E C -0.302 176.261 176.600 -0.061 0.000 1.125 291 E CA 0.066 56.467 56.400 0.001 0.000 1.005 291 E CB -0.106 29.639 29.700 0.076 0.000 1.140 291 E HN 0.417 nan 8.360 nan 0.000 0.457 292 L N -0.117 121.030 121.223 -0.126 0.000 2.279 292 L HA 0.548 4.888 4.340 -0.000 0.000 0.262 292 L C -2.189 174.597 176.870 -0.141 0.000 1.019 292 L CA -2.770 51.972 54.840 -0.164 0.000 0.823 292 L CB 1.519 43.415 42.059 -0.271 0.000 1.358 292 L HN -0.130 nan 8.230 nan 0.000 0.432 293 P HA 0.051 nan 4.420 nan 0.000 0.272 293 P C 0.399 177.647 177.300 -0.086 0.000 1.230 293 P CA -0.419 62.634 63.100 -0.079 0.000 0.788 293 P CB 0.683 32.348 31.700 -0.059 0.000 0.949 294 L N 2.083 123.273 121.223 -0.053 0.000 2.042 294 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 294 L C 1.083 177.939 176.870 -0.024 0.000 1.076 294 L CA 2.215 57.033 54.840 -0.037 0.000 0.749 294 L CB -0.961 41.089 42.059 -0.016 0.000 0.893 294 L HN 0.245 nan 8.230 nan 0.000 0.432 295 D N -0.950 119.440 120.400 -0.017 0.000 2.347 295 D HA -0.080 4.559 4.640 -0.000 0.000 0.215 295 D C 1.384 177.688 176.300 0.007 0.000 0.976 295 D CA 0.833 54.835 54.000 0.003 0.000 0.884 295 D CB -0.007 40.797 40.800 0.006 0.000 0.915 295 D HN 0.466 nan 8.370 nan 0.000 0.526 296 D N -0.472 119.913 120.400 -0.025 0.000 2.305 296 D HA 0.006 4.646 4.640 -0.000 0.000 0.206 296 D C 1.810 178.108 176.300 -0.004 0.000 0.974 296 D CA 0.471 54.462 54.000 -0.015 0.000 0.871 296 D CB 0.244 41.011 40.800 -0.054 0.000 0.947 296 D HN 0.160 nan 8.370 nan 0.000 0.516 297 Q N -0.076 119.680 119.800 -0.074 0.000 1.994 297 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 297 Q C 2.203 178.328 176.000 0.210 0.000 0.976 297 Q CA 0.870 56.648 55.803 -0.041 0.000 0.828 297 Q CB 0.017 28.650 28.738 -0.175 0.000 0.894 297 Q HN 0.130 nan 8.270 nan 0.000 0.432 298 V N 1.503 121.497 119.914 0.134 0.000 2.282 298 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 298 V C 2.216 178.405 176.094 0.159 0.000 1.057 298 V CA 1.744 64.132 62.300 0.146 0.000 1.032 298 V CB -0.633 31.246 31.823 0.093 0.000 0.645 298 V HN 0.348 nan 8.190 nan 0.000 0.447 299 I N -0.396 120.255 120.570 0.134 0.000 2.069 299 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 299 I C 2.391 178.614 176.117 0.177 0.000 1.053 299 I CA 1.918 63.299 61.300 0.135 0.000 1.311 299 I CB -0.455 37.608 38.000 0.105 0.000 1.030 299 I HN 0.250 nan 8.210 nan 0.000 0.398 300 L N 0.160 121.515 121.223 0.220 0.000 2.189 300 L HA -0.248 4.091 4.340 -0.000 0.000 0.214 300 L C 2.463 179.481 176.870 0.247 0.000 1.097 300 L CA 1.228 56.225 54.840 0.262 0.000 0.764 300 L CB -0.507 41.795 42.059 0.405 0.000 0.900 300 L HN 0.344 nan 8.230 nan 0.000 0.436 301 L N -1.030 120.357 121.223 0.273 0.000 2.095 301 L HA -0.113 4.227 4.340 -0.000 0.000 0.204 301 L C 2.765 179.832 176.870 0.328 0.000 1.080 301 L CA 0.928 55.924 54.840 0.260 0.000 0.759 301 L CB -0.453 41.754 42.059 0.247 0.000 0.914 301 L HN 0.163 nan 8.230 nan 0.000 0.439 302 R N 0.478 121.147 120.500 0.281 0.000 2.105 302 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 302 R C 1.587 178.107 176.300 0.366 0.000 1.135 302 R CA 1.373 57.672 56.100 0.331 0.000 0.967 302 R CB -0.346 30.076 30.300 0.203 0.000 0.861 302 R HN 0.280 nan 8.270 nan 0.000 0.442 303 A N -0.254 122.698 122.820 0.220 0.000 2.640 303 A HA 0.360 4.680 4.320 -0.000 0.000 0.282 303 A C 0.945 178.551 177.584 0.037 0.000 1.357 303 A CA 0.363 52.471 52.037 0.118 0.000 0.946 303 A CB 0.277 19.338 19.000 0.101 0.000 1.065 303 A HN 0.432 nan 8.150 nan 0.000 0.541 304 G N -1.281 107.529 108.800 0.018 0.000 3.079 304 G HA2 0.017 3.977 3.960 -0.000 0.000 0.157 304 G HA3 0.017 3.977 3.960 -0.000 0.000 0.157 304 G C 1.208 175.994 174.900 -0.189 0.000 1.447 304 G CA 0.519 45.566 45.100 -0.089 0.000 0.753 304 G HN 0.608 nan 8.290 nan 0.000 0.989 305 W N 2.448 123.701 121.300 -0.079 0.000 2.313 305 W HA -0.212 4.448 4.660 0.000 0.000 0.293 305 W C 1.306 177.745 176.519 -0.132 0.000 1.216 305 W CA 1.264 58.534 57.345 -0.125 0.000 1.223 305 W CB -0.865 28.511 29.460 -0.140 0.000 1.138 305 W HN 0.270 nan 8.180 nan 0.000 0.535 306 N N 1.470 119.240 118.700 -1.551 0.000 2.022 306 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 306 N C 1.723 176.845 175.510 -0.646 0.000 1.063 306 N CA 3.033 55.211 53.050 -1.453 0.000 0.851 306 N CB -0.840 36.843 38.487 -1.340 0.000 1.050 306 N HN 0.300 nan 8.380 nan 0.000 0.425 307 E N -0.195 119.709 120.200 -0.492 0.000 2.333 307 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 307 E C 1.927 178.321 176.600 -0.344 0.000 1.007 307 E CA 0.388 56.578 56.400 -0.350 0.000 0.845 307 E CB -0.049 29.489 29.700 -0.270 0.000 0.766 307 E HN 0.438 nan 8.360 nan 0.000 0.507 308 L N 0.355 121.373 121.223 -0.342 0.000 2.068 308 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 308 L C 2.366 179.019 176.870 -0.361 0.000 1.076 308 L CA 0.763 55.386 54.840 -0.362 0.000 0.753 308 L CB -0.227 41.632 42.059 -0.332 0.000 0.910 308 L HN 0.208 nan 8.230 nan 0.000 0.439 309 L N -0.369 120.702 121.223 -0.254 0.000 2.201 309 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 309 L C 2.437 179.166 176.870 -0.235 0.000 1.105 309 L CA 1.173 55.923 54.840 -0.150 0.000 0.775 309 L CB -0.240 41.836 42.059 0.030 0.000 0.913 309 L HN 0.301 nan 8.230 nan 0.000 0.440 310 I N -0.146 120.194 120.570 -0.384 0.000 2.252 310 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 310 I C 2.723 178.200 176.117 -1.066 0.000 1.102 310 I CA 1.069 61.876 61.300 -0.822 0.000 1.385 310 I CB -0.288 37.444 38.000 -0.448 0.000 1.064 310 I HN 0.173 nan 8.210 nan 0.000 0.414 311 A N -0.430 122.023 122.820 -0.611 0.000 1.969 311 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 311 A C 2.436 179.761 177.584 -0.432 0.000 1.169 311 A CA 1.880 53.629 52.037 -0.480 0.000 0.635 311 A CB -0.568 18.209 19.000 -0.371 0.000 0.810 311 A HN 0.357 nan 8.150 nan 0.000 0.445 312 S N -0.327 115.117 115.700 -0.427 0.000 2.363 312 S HA -0.158 4.312 4.470 -0.000 0.000 0.218 312 S C 1.723 176.237 174.600 -0.143 0.000 1.035 312 S CA 1.902 59.948 58.200 -0.258 0.000 1.043 312 S CB -0.551 62.530 63.200 -0.199 0.000 0.986 312 S HN 0.863 nan 8.310 nan 0.000 0.423 313 F N 1.352 121.258 119.950 -0.075 0.000 2.365 313 F HA 0.194 4.721 4.527 -0.000 0.000 0.300 313 F C 2.155 177.908 175.800 -0.080 0.000 1.090 313 F CA 0.882 58.847 58.000 -0.059 0.000 1.408 313 F CB -1.186 37.772 39.000 -0.070 0.000 1.060 313 F HN 0.058 nan 8.300 nan 0.000 0.534 314 S N -0.144 115.256 115.700 -0.499 0.000 2.368 314 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 314 S C 2.039 176.580 174.600 -0.100 0.000 1.030 314 S CA 1.390 59.418 58.200 -0.287 0.000 0.999 314 S CB -0.794 62.149 63.200 -0.429 0.000 0.844 314 S HN 0.659 nan 8.310 nan 0.000 0.459 315 H N 1.397 120.359 119.070 -0.179 0.000 2.307 315 H HA 0.057 4.612 4.556 -0.000 0.000 0.303 315 H C 2.550 177.844 175.328 -0.056 0.000 1.073 315 H CA 1.462 57.441 56.048 -0.114 0.000 1.338 315 H CB -0.124 29.561 29.762 -0.128 0.000 1.389 315 H HN 0.239 nan 8.280 nan 0.000 0.503 316 R N 0.530 121.039 120.500 0.015 0.000 2.117 316 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 316 R C 1.591 177.864 176.300 -0.045 0.000 1.143 316 R CA 1.685 57.791 56.100 0.010 0.000 0.968 316 R CB -0.130 30.232 30.300 0.103 0.000 0.863 316 R HN 0.147 nan 8.270 nan 0.000 0.444 317 S N 0.499 116.183 115.700 -0.026 0.000 2.701 317 S HA 0.112 4.582 4.470 -0.000 0.000 0.220 317 S C 1.366 175.918 174.600 -0.079 0.000 0.954 317 S CA 0.103 58.280 58.200 -0.039 0.000 0.936 317 S CB 0.001 63.205 63.200 0.007 0.000 0.777 317 S HN 0.336 nan 8.310 nan 0.000 0.518 318 I N 1.120 121.608 120.570 -0.135 0.000 2.928 318 I HA -0.044 4.126 4.170 -0.000 0.000 0.266 318 I C 2.457 178.508 176.117 -0.110 0.000 1.234 318 I CA 0.421 61.636 61.300 -0.140 0.000 1.483 318 I CB -0.338 37.528 38.000 -0.223 0.000 1.097 318 I HN 0.296 nan 8.210 nan 0.000 0.455 319 A N 0.934 123.686 122.820 -0.113 0.000 2.067 319 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 319 A C 1.106 178.636 177.584 -0.090 0.000 1.158 319 A CA 1.205 53.182 52.037 -0.099 0.000 0.661 319 A CB -0.498 18.434 19.000 -0.113 0.000 0.801 319 A HN 0.299 nan 8.150 nan 0.000 0.452 320 V N -4.404 115.464 119.914 -0.077 0.000 2.962 320 V HA 0.648 4.768 4.120 -0.000 0.000 0.313 320 V C -0.724 175.369 176.094 -0.001 0.000 1.099 320 V CA -1.419 60.851 62.300 -0.050 0.000 0.971 320 V CB 1.850 33.633 31.823 -0.068 0.000 1.028 320 V HN 0.053 nan 8.190 nan 0.000 0.430 321 K N 1.140 121.554 120.400 0.023 0.000 2.098 321 K HA 0.320 4.640 4.320 -0.000 0.000 0.258 321 K C -0.346 176.305 176.600 0.086 0.000 0.973 321 K CA 0.068 56.379 56.287 0.041 0.000 0.898 321 K CB 1.009 33.530 32.500 0.035 0.000 1.057 321 K HN 1.021 nan 8.250 nan 0.000 0.447 322 D N 0.637 121.074 120.400 0.061 0.000 2.702 322 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 322 D C 0.069 176.361 176.300 -0.014 0.000 1.164 322 D CA 1.544 55.557 54.000 0.022 0.000 0.638 322 D CB -0.860 39.934 40.800 -0.011 0.000 1.041 322 D HN 0.791 nan 8.370 nan 0.000 0.422 323 G N -1.235 107.641 108.800 0.127 0.000 2.559 323 G HA2 0.568 4.528 3.960 -0.000 0.000 0.291 323 G HA3 0.568 4.528 3.960 -0.000 0.000 0.291 323 G C -1.479 173.453 174.900 0.053 0.000 1.424 323 G CA -0.686 44.518 45.100 0.174 0.000 0.786 323 G HN 0.080 nan 8.290 nan 0.000 0.485 324 I N 1.013 121.531 120.570 -0.087 0.000 2.447 324 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 324 I C -0.416 175.678 176.117 -0.039 0.000 1.023 324 I CA -0.521 60.702 61.300 -0.127 0.000 1.083 324 I CB 1.555 39.358 38.000 -0.329 0.000 1.245 324 I HN 0.307 nan 8.210 nan 0.000 0.434 325 L N 6.688 127.935 121.223 0.040 0.000 2.278 325 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 325 L C -0.146 176.843 176.870 0.198 0.000 1.072 325 L CA -0.256 54.654 54.840 0.116 0.000 0.819 325 L CB 0.672 42.684 42.059 -0.078 0.000 1.176 325 L HN 0.287 nan 8.230 nan 0.000 0.435 326 L N 2.745 124.119 121.223 0.252 0.000 2.309 326 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 326 L C 1.337 178.295 176.870 0.146 0.000 1.036 326 L CA -0.341 54.574 54.840 0.125 0.000 0.806 326 L CB 1.908 43.982 42.059 0.025 0.000 1.220 326 L HN 0.755 nan 8.230 nan 0.000 0.429 327 A N 1.464 124.341 122.820 0.094 0.000 2.186 327 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 327 A C 1.829 179.407 177.584 -0.009 0.000 1.159 327 A CA 1.901 53.971 52.037 0.055 0.000 0.680 327 A CB -0.732 18.308 19.000 0.068 0.000 0.787 327 A HN 0.892 nan 8.150 nan 0.000 0.467 328 T N -4.001 110.543 114.554 -0.018 0.000 3.067 328 T HA 0.372 4.722 4.350 -0.000 0.000 0.261 328 T C 1.243 175.881 174.700 -0.104 0.000 1.110 328 T CA 0.924 62.998 62.100 -0.043 0.000 1.113 328 T CB -0.077 68.778 68.868 -0.022 0.000 0.917 328 T HN 1.694 nan 8.240 nan 0.000 0.499 329 G N 0.801 109.488 108.800 -0.188 0.000 2.392 329 G HA2 0.090 4.050 3.960 -0.000 0.000 0.215 329 G HA3 0.090 4.050 3.960 -0.000 0.000 0.215 329 G C -0.660 174.125 174.900 -0.191 0.000 1.097 329 G CA -0.224 44.639 45.100 -0.395 0.000 0.840 329 G HN 0.802 nan 8.290 nan 0.000 0.492 330 L N 0.793 122.023 121.223 0.012 0.000 2.493 330 L HA 0.717 5.057 4.340 -0.000 0.000 0.265 330 L C -0.261 176.821 176.870 0.354 0.000 0.954 330 L CA -1.224 53.721 54.840 0.176 0.000 0.844 330 L CB 1.626 43.728 42.059 0.071 0.000 1.302 330 L HN 0.394 nan 8.230 nan 0.000 0.405 331 H N 4.010 123.237 119.070 0.261 0.000 2.488 331 H HA 0.741 5.296 4.556 -0.000 0.000 0.347 331 H C -1.587 173.815 175.328 0.124 0.000 1.174 331 H CA -0.628 55.524 56.048 0.173 0.000 1.307 331 H CB 1.968 31.800 29.762 0.118 0.000 1.517 331 H HN 0.520 nan 8.280 nan 0.000 0.554 332 V N 4.420 124.007 119.914 -0.545 0.000 2.488 332 V HA 0.069 4.189 4.120 -0.000 0.000 0.293 332 V C -0.478 175.379 176.094 -0.395 0.000 1.027 332 V CA -0.651 61.466 62.300 -0.306 0.000 0.862 332 V CB 1.206 32.990 31.823 -0.065 0.000 1.008 332 V HN 0.816 nan 8.190 nan 0.000 0.428 333 H N 3.511 122.393 119.070 -0.313 0.000 2.551 333 H HA 0.302 4.858 4.556 -0.000 0.000 0.358 333 H C 1.365 176.521 175.328 -0.287 0.000 1.151 333 H CA 0.294 56.251 56.048 -0.151 0.000 1.374 333 H CB 1.022 30.780 29.762 -0.007 0.000 1.473 333 H HN 0.612 nan 8.280 nan 0.000 0.574 334 R N 2.617 122.609 120.500 -0.848 0.000 2.154 334 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 334 R C 0.799 176.832 176.300 -0.445 0.000 1.155 334 R CA 2.113 57.698 56.100 -0.857 0.000 0.979 334 R CB -0.076 29.970 30.300 -0.425 0.000 0.869 334 R HN 0.634 nan 8.270 nan 0.000 0.452 335 N N -0.054 118.610 118.700 -0.061 0.000 2.216 335 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 335 N C 1.630 177.117 175.510 -0.038 0.000 1.017 335 N CA 1.519 54.595 53.050 0.044 0.000 0.861 335 N CB -0.203 38.385 38.487 0.167 0.000 0.986 335 N HN 0.165 nan 8.380 nan 0.000 0.428 336 S N 0.834 116.489 115.700 -0.075 0.000 2.423 336 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 336 S C 1.970 176.473 174.600 -0.163 0.000 1.014 336 S CA 0.835 58.982 58.200 -0.089 0.000 0.965 336 S CB -0.103 63.057 63.200 -0.066 0.000 0.785 336 S HN 0.471 nan 8.310 nan 0.000 0.495 337 A N 2.313 124.918 122.820 -0.359 0.000 1.821 337 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 337 A C 1.837 179.268 177.584 -0.254 0.000 1.214 337 A CA 1.318 53.096 52.037 -0.431 0.000 0.608 337 A CB -1.290 17.062 19.000 -1.079 0.000 0.862 337 A HN 0.507 nan 8.150 nan 0.000 0.448 338 H N 0.531 119.457 119.070 -0.240 0.000 2.325 338 H HA -0.155 4.401 4.556 -0.000 0.000 0.293 338 H C 2.357 177.643 175.328 -0.069 0.000 1.106 338 H CA 2.204 58.181 56.048 -0.118 0.000 1.247 338 H CB -0.439 29.258 29.762 -0.109 0.000 1.359 338 H HN 0.625 nan 8.280 nan 0.000 0.488 339 S N -0.040 115.688 115.700 0.045 0.000 2.803 339 S HA 0.261 4.731 4.470 -0.000 0.000 0.226 339 S C 1.458 176.060 174.600 0.003 0.000 0.962 339 S CA 0.357 58.570 58.200 0.022 0.000 0.968 339 S CB 0.115 63.321 63.200 0.010 0.000 0.786 339 S HN 0.460 nan 8.310 nan 0.000 0.527 340 A N -0.643 122.170 122.820 -0.011 0.000 2.551 340 A HA 0.703 5.023 4.320 -0.000 0.000 0.252 340 A C 1.474 179.083 177.584 0.041 0.000 1.199 340 A CA 0.309 52.345 52.037 -0.001 0.000 0.972 340 A CB -0.147 18.831 19.000 -0.037 0.000 1.153 340 A HN 1.396 nan 8.150 nan 0.000 0.559 341 G N -0.585 108.232 108.800 0.029 0.000 2.279 341 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 341 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 341 G C 0.859 175.787 174.900 0.047 0.000 1.015 341 G CA 0.593 45.724 45.100 0.051 0.000 0.621 341 G HN 1.497 nan 8.290 nan 0.000 0.506 342 V N 0.298 120.236 119.914 0.040 0.000 3.219 342 V HA 0.667 4.787 4.120 -0.000 0.000 0.377 342 V C 1.900 177.916 176.094 -0.130 0.000 1.275 342 V CA 1.077 63.399 62.300 0.037 0.000 1.366 342 V CB -0.276 31.574 31.823 0.046 0.000 1.282 342 V HN 0.818 nan 8.190 nan 0.000 0.487 343 G N 0.675 109.265 108.800 -0.349 0.000 2.421 343 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 343 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 343 G C 1.566 176.226 174.900 -0.401 0.000 1.143 343 G CA 0.948 45.518 45.100 -0.884 0.000 0.784 343 G HN 0.766 nan 8.290 nan 0.000 0.541 344 A N 1.011 123.739 122.820 -0.154 0.000 1.859 344 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 344 A C 2.356 179.951 177.584 0.018 0.000 1.198 344 A CA 1.857 53.886 52.037 -0.013 0.000 0.629 344 A CB -0.517 18.504 19.000 0.035 0.000 0.830 344 A HN 0.437 nan 8.150 nan 0.000 0.446 345 I N -2.112 118.472 120.570 0.022 0.000 2.353 345 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 345 I C 2.068 178.188 176.117 0.004 0.000 1.119 345 I CA 1.101 62.396 61.300 -0.008 0.000 1.417 345 I CB -0.420 37.503 38.000 -0.128 0.000 1.078 345 I HN 0.367 nan 8.210 nan 0.000 0.421 346 F N 1.612 121.469 119.950 -0.155 0.000 2.069 346 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 346 F C 2.144 177.894 175.800 -0.083 0.000 1.113 346 F CA 2.170 60.088 58.000 -0.136 0.000 1.214 346 F CB -0.676 38.213 39.000 -0.185 0.000 0.978 346 F HN 0.134 nan 8.300 nan 0.000 0.474 347 D N -0.113 120.452 120.400 0.276 0.000 2.104 347 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 347 D C 2.435 178.783 176.300 0.080 0.000 0.994 347 D CA 1.401 55.522 54.000 0.202 0.000 0.830 347 D CB -0.444 40.456 40.800 0.167 0.000 0.959 347 D HN 0.232 nan 8.370 nan 0.000 0.452 348 R N 0.251 120.776 120.500 0.042 0.000 2.105 348 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 348 R C 2.109 178.392 176.300 -0.029 0.000 1.135 348 R CA 0.815 56.918 56.100 0.005 0.000 0.967 348 R CB -0.221 30.080 30.300 0.001 0.000 0.861 348 R HN 0.073 nan 8.270 nan 0.000 0.442 349 V N 1.140 121.019 119.914 -0.058 0.000 2.358 349 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 349 V C 2.291 178.327 176.094 -0.097 0.000 1.047 349 V CA 1.560 63.807 62.300 -0.089 0.000 1.035 349 V CB -0.300 31.467 31.823 -0.094 0.000 0.658 349 V HN 0.347 nan 8.190 nan 0.000 0.452 350 L N -0.348 120.812 121.223 -0.105 0.000 2.083 350 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 350 L C 2.531 179.379 176.870 -0.037 0.000 1.083 350 L CA 1.971 56.768 54.840 -0.072 0.000 0.752 350 L CB -1.140 40.905 42.059 -0.023 0.000 0.899 350 L HN 0.381 nan 8.230 nan 0.000 0.433 351 T N -1.284 113.259 114.554 -0.019 0.000 2.896 351 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 351 T C 1.707 176.389 174.700 -0.030 0.000 1.050 351 T CA 0.873 62.965 62.100 -0.014 0.000 1.140 351 T CB 0.025 68.894 68.868 0.002 0.000 0.877 351 T HN 0.239 nan 8.240 nan 0.000 0.457 352 E N 0.389 120.565 120.200 -0.041 0.000 2.340 352 E HA 0.247 4.597 4.350 -0.000 0.000 0.194 352 E C 1.842 178.400 176.600 -0.070 0.000 0.996 352 E CA 0.331 56.700 56.400 -0.052 0.000 0.869 352 E CB 0.195 29.863 29.700 -0.052 0.000 0.835 352 E HN 0.444 nan 8.360 nan 0.000 0.493 353 L N -0.937 120.237 121.223 -0.081 0.000 3.087 353 L HA 0.128 4.468 4.340 -0.000 0.000 0.169 353 L C 2.214 179.032 176.870 -0.087 0.000 1.276 353 L CA 0.089 54.869 54.840 -0.101 0.000 0.865 353 L CB -0.801 41.172 42.059 -0.144 0.000 1.368 353 L HN -0.179 nan 8.230 nan 0.000 0.548 354 V N 0.273 120.134 119.914 -0.090 0.000 2.278 354 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 354 V C 2.823 178.878 176.094 -0.065 0.000 1.062 354 V CA 2.422 64.674 62.300 -0.080 0.000 1.038 354 V CB -0.600 31.177 31.823 -0.077 0.000 0.646 354 V HN 0.548 nan 8.190 nan 0.000 0.447 355 S N -0.813 114.856 115.700 -0.052 0.000 2.348 355 S HA -0.234 4.236 4.470 -0.000 0.000 0.221 355 S C 2.168 176.743 174.600 -0.042 0.000 1.033 355 S CA 1.573 59.750 58.200 -0.039 0.000 1.010 355 S CB -0.218 62.966 63.200 -0.027 0.000 0.891 355 S HN 0.480 nan 8.310 nan 0.000 0.442 356 K N 0.834 121.206 120.400 -0.046 0.000 2.009 356 K HA -0.026 4.294 4.320 -0.000 0.000 0.210 356 K C 2.227 178.798 176.600 -0.047 0.000 1.049 356 K CA 1.644 57.903 56.287 -0.047 0.000 0.929 356 K CB -0.786 31.682 32.500 -0.053 0.000 0.714 356 K HN 0.504 nan 8.250 nan 0.000 0.440 357 M N 0.189 119.761 119.600 -0.047 0.000 2.149 357 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 357 M C 2.378 178.653 176.300 -0.040 0.000 1.064 357 M CA 1.537 56.820 55.300 -0.028 0.000 1.102 357 M CB -0.299 32.306 32.600 0.008 0.000 1.369 357 M HN 0.107 nan 8.290 nan 0.000 0.408 358 R N 0.855 121.320 120.500 -0.058 0.000 2.064 358 R HA -0.168 4.172 4.340 -0.000 0.000 0.228 358 R C 1.493 177.770 176.300 -0.037 0.000 1.144 358 R CA 2.307 58.373 56.100 -0.057 0.000 0.932 358 R CB -0.369 29.897 30.300 -0.057 0.000 0.833 358 R HN 0.220 nan 8.270 nan 0.000 0.429 359 D N 0.215 120.596 120.400 -0.033 0.000 2.203 359 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 359 D C 1.664 177.949 176.300 -0.024 0.000 0.997 359 D CA 1.514 55.499 54.000 -0.025 0.000 0.863 359 D CB -0.058 40.728 40.800 -0.024 0.000 0.928 359 D HN 0.309 nan 8.370 nan 0.000 0.458 360 M N -0.227 119.353 119.600 -0.034 0.000 2.502 360 M HA -0.000 4.479 4.480 -0.000 0.000 0.243 360 M C -0.553 175.718 176.300 -0.049 0.000 1.130 360 M CA 0.395 55.668 55.300 -0.044 0.000 1.055 360 M CB 0.303 32.868 32.600 -0.059 0.000 1.457 360 M HN -0.140 nan 8.290 nan 0.000 0.488 361 Q N 1.974 121.757 119.800 -0.028 0.000 2.443 361 Q HA -0.200 4.140 4.340 -0.000 0.000 0.362 361 Q C -0.471 175.512 176.000 -0.028 0.000 1.423 361 Q CA 0.817 56.615 55.803 -0.007 0.000 1.037 361 Q CB -1.276 27.478 28.738 0.026 0.000 1.208 361 Q HN 0.626 nan 8.270 nan 0.000 0.334 362 M N 2.339 121.938 119.600 -0.001 0.000 2.144 362 M HA 0.163 4.643 4.480 -0.000 0.000 0.356 362 M C 0.317 176.693 176.300 0.128 0.000 1.217 362 M CA -0.340 54.958 55.300 -0.003 0.000 1.087 362 M CB 0.573 33.185 32.600 0.020 0.000 1.609 362 M HN 0.319 nan 8.290 nan 0.000 0.467 363 D N 3.984 124.431 120.400 0.077 0.000 2.433 363 D HA 0.192 4.832 4.640 -0.000 0.000 0.255 363 D C 0.323 176.647 176.300 0.040 0.000 1.226 363 D CA -0.387 53.704 54.000 0.152 0.000 1.015 363 D CB 0.708 41.649 40.800 0.236 0.000 1.091 363 D HN 0.569 nan 8.370 nan 0.000 0.527 364 K N -0.980 119.462 120.400 0.070 0.000 2.148 364 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 364 K C 1.937 178.475 176.600 -0.102 0.000 1.050 364 K CA 1.205 57.467 56.287 -0.042 0.000 0.942 364 K CB -0.315 32.224 32.500 0.065 0.000 0.724 364 K HN 0.405 nan 8.250 nan 0.000 0.446 365 T N 1.569 116.069 114.554 -0.089 0.000 2.643 365 T HA -0.139 4.211 4.350 -0.000 0.000 0.264 365 T C 1.555 176.108 174.700 -0.245 0.000 1.045 365 T CA 1.424 63.418 62.100 -0.176 0.000 1.155 365 T CB -0.134 68.523 68.868 -0.351 0.000 0.863 365 T HN 0.303 nan 8.240 nan 0.000 0.420 366 E N 0.575 120.586 120.200 -0.315 0.000 2.130 366 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 366 E C 2.083 178.571 176.600 -0.188 0.000 0.998 366 E CA 0.947 57.208 56.400 -0.232 0.000 0.806 366 E CB -0.281 29.302 29.700 -0.196 0.000 0.738 366 E HN 0.249 nan 8.360 nan 0.000 0.459 367 L N 0.777 121.841 121.223 -0.266 0.000 1.955 367 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 367 L C 2.330 179.085 176.870 -0.192 0.000 1.072 367 L CA 2.495 57.135 54.840 -0.334 0.000 0.755 367 L CB -1.116 40.589 42.059 -0.590 0.000 0.888 367 L HN 0.117 nan 8.230 nan 0.000 0.432 368 G N -1.424 107.313 108.800 -0.105 0.000 2.485 368 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 368 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 368 G C 1.550 176.506 174.900 0.094 0.000 1.115 368 G CA 1.148 46.293 45.100 0.075 0.000 0.751 368 G HN 0.586 nan 8.290 nan 0.000 0.567 369 C N -0.299 119.009 119.300 0.014 0.000 2.446 369 C HA 0.241 4.701 4.460 -0.000 0.000 0.279 369 C C 2.788 177.809 174.990 0.052 0.000 1.366 369 C CA 0.272 59.321 59.018 0.052 0.000 1.763 369 C CB -0.775 26.998 27.740 0.054 0.000 1.929 369 C HN 0.445 nan 8.230 nan 0.000 0.509 370 L N -0.363 120.851 121.223 -0.015 0.000 2.168 370 L HA 0.033 4.373 4.340 -0.000 0.000 0.203 370 L C 2.806 179.632 176.870 -0.074 0.000 1.078 370 L CA 0.844 55.660 54.840 -0.040 0.000 0.780 370 L CB -0.627 41.375 42.059 -0.095 0.000 0.939 370 L HN 0.173 nan 8.230 nan 0.000 0.451 371 R N 0.199 120.623 120.500 -0.126 0.000 2.200 371 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 371 R C 2.075 178.374 176.300 -0.001 0.000 1.127 371 R CA 1.325 57.276 56.100 -0.248 0.000 0.989 371 R CB -0.282 29.696 30.300 -0.537 0.000 0.869 371 R HN 0.362 nan 8.270 nan 0.000 0.459 372 A N 0.756 123.666 122.820 0.149 0.000 1.887 372 A HA 0.012 4.332 4.320 -0.000 0.000 0.212 372 A C 2.110 179.637 177.584 -0.096 0.000 1.198 372 A CA 0.369 52.442 52.037 0.060 0.000 0.628 372 A CB -0.208 18.802 19.000 0.017 0.000 0.847 372 A HN 0.115 nan 8.150 nan 0.000 0.449 373 I N -0.118 120.457 120.570 0.008 0.000 2.264 373 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 373 I C 2.266 178.393 176.117 0.017 0.000 1.111 373 I CA 1.037 62.357 61.300 0.033 0.000 1.382 373 I CB -0.202 37.845 38.000 0.079 0.000 1.060 373 I HN 0.144 nan 8.210 nan 0.000 0.418 374 V N 0.529 120.428 119.914 -0.024 0.000 2.379 374 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 374 V C 2.322 178.402 176.094 -0.024 0.000 1.044 374 V CA 1.434 63.710 62.300 -0.040 0.000 1.036 374 V CB -0.378 31.382 31.823 -0.105 0.000 0.664 374 V HN 0.334 nan 8.190 nan 0.000 0.453 375 L N -0.217 120.964 121.223 -0.070 0.000 1.971 375 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 375 L C 1.104 178.003 176.870 0.049 0.000 1.072 375 L CA 1.992 56.776 54.840 -0.094 0.000 0.758 375 L CB -0.622 41.237 42.059 -0.333 0.000 0.889 375 L HN 0.260 nan 8.230 nan 0.000 0.433 376 F N 1.238 121.256 119.950 0.113 0.000 2.652 376 F HA 0.237 4.764 4.527 -0.000 0.000 0.352 376 F C 0.448 176.273 175.800 0.041 0.000 1.259 376 F CA -0.890 57.167 58.000 0.096 0.000 1.249 376 F CB -1.681 37.358 39.000 0.065 0.000 1.628 376 F HN 0.172 nan 8.300 nan 0.000 0.654 377 N N 4.539 123.367 118.700 0.215 0.000 2.462 377 N HA 0.238 4.978 4.740 -0.000 0.000 0.242 377 N C -1.497 174.079 175.510 0.111 0.000 1.010 377 N CA -2.396 50.728 53.050 0.123 0.000 0.939 377 N CB 1.398 39.938 38.487 0.088 0.000 1.127 377 N HN -0.002 nan 8.380 nan 0.000 0.509 378 P HA -0.119 nan 4.420 nan 0.000 0.215 378 P C -0.048 177.283 177.300 0.051 0.000 1.153 378 P CA 1.256 64.389 63.100 0.055 0.000 0.853 378 P CB 0.346 32.068 31.700 0.036 0.000 0.788 379 D N -0.138 120.293 120.400 0.051 0.000 2.392 379 D HA -0.014 4.626 4.640 -0.000 0.000 0.228 379 D C 0.476 176.805 176.300 0.048 0.000 1.003 379 D CA 0.534 54.560 54.000 0.044 0.000 0.917 379 D CB -0.488 40.336 40.800 0.040 0.000 0.890 379 D HN 0.136 nan 8.370 nan 0.000 0.532 380 S N 1.021 116.757 115.700 0.061 0.000 2.546 380 S HA -0.031 4.439 4.470 -0.000 0.000 0.290 380 S C 0.508 175.143 174.600 0.058 0.000 1.290 380 S CA -0.146 58.095 58.200 0.067 0.000 1.069 380 S CB 1.134 64.388 63.200 0.090 0.000 0.846 380 S HN 0.182 nan 8.310 nan 0.000 0.495 381 K N 1.914 122.346 120.400 0.054 0.000 2.322 381 K HA 0.366 4.686 4.320 -0.000 0.000 0.283 381 K C 1.032 177.660 176.600 0.047 0.000 1.042 381 K CA 0.536 56.851 56.287 0.046 0.000 0.958 381 K CB 0.039 32.565 32.500 0.043 0.000 0.984 381 K HN 0.844 nan 8.250 nan 0.000 0.473 382 G N 2.937 111.759 108.800 0.037 0.000 2.159 382 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.227 382 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.227 382 G C -0.404 174.515 174.900 0.032 0.000 0.986 382 G CA -0.184 44.936 45.100 0.034 0.000 0.651 382 G HN 0.525 nan 8.290 nan 0.000 0.523 383 L N 2.504 123.747 121.223 0.033 0.000 2.500 383 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 383 L C 2.019 178.898 176.870 0.014 0.000 1.149 383 L CA 1.148 56.005 54.840 0.028 0.000 0.897 383 L CB 0.982 43.061 42.059 0.033 0.000 1.178 383 L HN 0.561 nan 8.230 nan 0.000 0.473 384 S N 3.393 119.097 115.700 0.006 0.000 2.399 384 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 384 S C 0.938 175.532 174.600 -0.010 0.000 1.022 384 S CA 0.982 59.181 58.200 -0.003 0.000 0.983 384 S CB -0.174 63.021 63.200 -0.009 0.000 0.803 384 S HN 0.716 nan 8.310 nan 0.000 0.480 385 N N 1.211 119.903 118.700 -0.014 0.000 2.648 385 N HA 0.413 5.153 4.740 -0.000 0.000 0.261 385 N C -2.697 172.801 175.510 -0.020 0.000 1.138 385 N CA -1.878 51.158 53.050 -0.023 0.000 0.804 385 N CB 1.879 40.342 38.487 -0.040 0.000 1.237 385 N HN 0.007 nan 8.380 nan 0.000 0.532 386 P HA -0.021 nan 4.420 nan 0.000 0.213 386 P C 0.947 178.239 177.300 -0.013 0.000 1.170 386 P CA 1.262 64.361 63.100 -0.002 0.000 0.893 386 P CB 0.333 32.036 31.700 0.005 0.000 0.784 387 A N -0.435 122.373 122.820 -0.019 0.000 2.172 387 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 387 A C 2.226 179.778 177.584 -0.052 0.000 1.154 387 A CA 1.236 53.256 52.037 -0.027 0.000 0.701 387 A CB -1.117 17.869 19.000 -0.023 0.000 0.789 387 A HN 0.205 nan 8.150 nan 0.000 0.465 388 E N -0.112 120.050 120.200 -0.064 0.000 2.028 388 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 388 E C 1.692 178.208 176.600 -0.140 0.000 0.984 388 E CA 1.417 57.755 56.400 -0.102 0.000 0.800 388 E CB -0.042 29.599 29.700 -0.097 0.000 0.758 388 E HN 0.311 nan 8.360 nan 0.000 0.448 389 V N 1.461 121.312 119.914 -0.104 0.000 2.626 389 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 389 V C 2.301 178.344 176.094 -0.085 0.000 1.067 389 V CA 2.009 64.244 62.300 -0.108 0.000 1.081 389 V CB -0.487 31.345 31.823 0.015 0.000 0.686 389 V HN 0.360 nan 8.190 nan 0.000 0.468 390 E N 0.391 120.558 120.200 -0.056 0.000 2.358 390 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 390 E C 2.101 178.658 176.600 -0.072 0.000 1.010 390 E CA 0.916 57.291 56.400 -0.043 0.000 0.856 390 E CB -0.054 29.637 29.700 -0.014 0.000 0.795 390 E HN 0.587 nan 8.360 nan 0.000 0.504 391 A N 0.544 123.303 122.820 -0.101 0.000 1.930 391 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 391 A C 2.022 179.526 177.584 -0.133 0.000 1.176 391 A CA 0.539 52.514 52.037 -0.104 0.000 0.632 391 A CB -0.297 18.633 19.000 -0.116 0.000 0.819 391 A HN 0.273 nan 8.150 nan 0.000 0.445 392 L N -0.886 120.206 121.223 -0.219 0.000 2.072 392 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 392 L C 2.511 179.330 176.870 -0.084 0.000 1.079 392 L CA 1.374 56.062 54.840 -0.252 0.000 0.752 392 L CB -0.325 41.283 42.059 -0.753 0.000 0.906 392 L HN 0.384 nan 8.230 nan 0.000 0.436 393 R N 0.022 120.468 120.500 -0.090 0.000 2.369 393 R HA -0.099 4.241 4.340 -0.000 0.000 0.200 393 R C 1.442 177.453 176.300 -0.481 0.000 1.046 393 R CA 0.603 56.598 56.100 -0.176 0.000 1.057 393 R CB 0.127 30.341 30.300 -0.143 0.000 0.888 393 R HN 0.352 nan 8.270 nan 0.000 0.474 394 E N -0.065 120.015 120.200 -0.201 0.000 2.330 394 E HA -0.002 4.348 4.350 -0.000 0.000 0.200 394 E C 1.153 177.790 176.600 0.062 0.000 0.922 394 E CA 0.492 56.865 56.400 -0.044 0.000 0.935 394 E CB 0.379 30.091 29.700 0.020 0.000 0.917 394 E HN 0.289 nan 8.360 nan 0.000 0.491 395 K N 0.602 121.020 120.400 0.030 0.000 2.296 395 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 395 K C 1.984 178.652 176.600 0.113 0.000 1.048 395 K CA 0.513 56.843 56.287 0.071 0.000 0.966 395 K CB 0.344 32.880 32.500 0.061 0.000 0.754 395 K HN -0.101 nan 8.250 nan 0.000 0.466 396 V N 0.287 120.273 119.914 0.120 0.000 2.649 396 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 396 V C 1.683 177.942 176.094 0.275 0.000 1.054 396 V CA 1.141 63.543 62.300 0.170 0.000 1.073 396 V CB -0.456 31.467 31.823 0.167 0.000 0.699 396 V HN 0.203 nan 8.190 nan 0.000 0.463 397 Y N 1.025 121.429 120.300 0.174 0.000 2.224 397 Y HA -0.135 4.415 4.550 0.000 0.000 0.289 397 Y C 2.517 178.440 175.900 0.038 0.000 1.146 397 Y CA 0.807 59.045 58.100 0.229 0.000 1.182 397 Y CB -1.176 37.414 38.460 0.216 0.000 0.983 397 Y HN 0.227 nan 8.280 nan 0.000 0.524 398 A N -0.678 122.253 122.820 0.185 0.000 1.832 398 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 398 A C 2.534 180.122 177.584 0.007 0.000 1.204 398 A CA 1.821 53.883 52.037 0.040 0.000 0.606 398 A CB -1.131 17.904 19.000 0.057 0.000 0.849 398 A HN 0.344 nan 8.150 nan 0.000 0.445 399 S N -0.391 115.350 115.700 0.068 0.000 2.392 399 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 399 S C 1.852 176.512 174.600 0.100 0.000 1.041 399 S CA 1.762 60.010 58.200 0.080 0.000 1.026 399 S CB -0.453 62.809 63.200 0.102 0.000 0.845 399 S HN 0.464 nan 8.310 nan 0.000 0.465 400 L N 1.684 122.971 121.223 0.106 0.000 2.095 400 L HA 0.093 4.433 4.340 -0.000 0.000 0.204 400 L C 2.235 179.086 176.870 -0.032 0.000 1.080 400 L CA 1.852 56.781 54.840 0.147 0.000 0.759 400 L CB -0.777 41.495 42.059 0.354 0.000 0.914 400 L HN 0.304 nan 8.230 nan 0.000 0.439 401 E N -0.586 119.282 120.200 -0.553 0.000 2.204 401 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 401 E C 2.010 178.468 176.600 -0.237 0.000 0.990 401 E CA 0.977 56.838 56.400 -0.897 0.000 0.821 401 E CB -0.055 28.947 29.700 -1.165 0.000 0.750 401 E HN 0.604 nan 8.360 nan 0.000 0.477 402 A N 0.587 123.353 122.820 -0.089 0.000 1.845 402 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 402 A C 2.067 179.751 177.584 0.166 0.000 1.195 402 A CA 1.541 53.589 52.037 0.020 0.000 0.616 402 A CB -1.174 17.834 19.000 0.014 0.000 0.832 402 A HN 0.562 nan 8.150 nan 0.000 0.443 403 Y N 0.341 120.704 120.300 0.105 0.000 2.207 403 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 403 Y C 2.453 178.509 175.900 0.261 0.000 1.156 403 Y CA 1.403 59.638 58.100 0.225 0.000 1.182 403 Y CB -0.666 37.917 38.460 0.204 0.000 0.979 403 Y HN 0.388 nan 8.280 nan 0.000 0.521 404 C N 0.441 120.024 119.300 0.471 0.000 2.481 404 C HA -0.006 4.453 4.460 -0.000 0.000 0.275 404 C C 2.109 177.268 174.990 0.283 0.000 1.419 404 C CA 0.583 59.855 59.018 0.422 0.000 1.773 404 C CB -0.665 27.288 27.740 0.356 0.000 1.862 404 C HN 0.403 nan 8.230 nan 0.000 0.530 405 K N -0.400 120.112 120.400 0.186 0.000 2.360 405 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 405 K C 1.235 177.905 176.600 0.118 0.000 1.049 405 K CA 0.453 56.813 56.287 0.122 0.000 1.049 405 K CB -0.092 32.445 32.500 0.063 0.000 0.881 405 K HN 0.617 nan 8.250 nan 0.000 0.542 406 H N 1.828 120.900 119.070 0.004 0.000 2.276 406 H HA 0.089 4.645 4.556 -0.000 0.000 0.324 406 H C 2.027 177.264 175.328 -0.152 0.000 1.093 406 H CA 1.846 57.848 56.048 -0.076 0.000 1.539 406 H CB 0.103 29.803 29.762 -0.104 0.000 1.479 406 H HN -0.086 nan 8.280 nan 0.000 0.582 407 K N -0.656 119.344 120.400 -0.667 0.000 2.211 407 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 407 K C -0.184 175.992 176.600 -0.707 0.000 1.050 407 K CA 1.227 56.986 56.287 -0.879 0.000 0.945 407 K CB -0.043 31.792 32.500 -1.108 0.000 0.732 407 K HN 0.425 nan 8.250 nan 0.000 0.451 408 Y N 0.325 120.575 120.300 -0.083 0.000 2.525 408 Y HA 0.289 4.839 4.550 -0.000 0.000 0.365 408 Y C -2.034 173.874 175.900 0.013 0.000 0.929 408 Y CA -2.254 55.845 58.100 -0.001 0.000 1.196 408 Y CB 1.240 39.746 38.460 0.077 0.000 1.232 408 Y HN 0.128 nan 8.280 nan 0.000 0.613 409 P HA -0.156 nan 4.420 nan 0.000 0.225 409 P C 1.159 178.494 177.300 0.059 0.000 1.156 409 P CA 1.225 64.358 63.100 0.055 0.000 0.787 409 P CB 0.534 32.238 31.700 0.008 0.000 0.802 410 E N 2.268 122.504 120.200 0.060 0.000 2.049 410 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 410 E C 1.012 177.649 176.600 0.062 0.000 1.007 410 E CA 1.247 57.679 56.400 0.054 0.000 0.809 410 E CB -1.380 28.353 29.700 0.056 0.000 0.749 410 E HN 0.511 nan 8.360 nan 0.000 0.450 411 Q N 1.038 120.890 119.800 0.087 0.000 2.314 411 Q HA 0.361 4.701 4.340 -0.000 0.000 0.259 411 Q C -2.335 173.713 176.000 0.080 0.000 0.951 411 Q CA -2.199 53.647 55.803 0.072 0.000 0.909 411 Q CB 2.014 30.791 28.738 0.065 0.000 1.236 411 Q HN -0.177 nan 8.270 nan 0.000 0.444 412 P HA -0.123 nan 4.420 nan 0.000 0.210 412 P C 1.019 178.368 177.300 0.082 0.000 1.191 412 P CA 1.433 64.573 63.100 0.066 0.000 0.917 412 P CB -0.124 31.604 31.700 0.047 0.000 0.778 413 G N -0.433 108.404 108.800 0.062 0.000 3.186 413 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 413 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 413 G C 1.422 176.357 174.900 0.057 0.000 1.222 413 G CA -0.195 44.941 45.100 0.059 0.000 0.921 413 G HN 0.163 nan 8.290 nan 0.000 0.504 414 R N -0.538 120.012 120.500 0.083 0.000 2.073 414 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 414 R C 2.029 178.380 176.300 0.085 0.000 1.134 414 R CA 1.259 57.394 56.100 0.058 0.000 0.952 414 R CB -0.380 29.960 30.300 0.067 0.000 0.850 414 R HN 0.351 nan 8.270 nan 0.000 0.433 415 F N 1.314 121.265 119.950 0.003 0.000 2.091 415 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 415 F C 2.108 177.888 175.800 -0.033 0.000 1.103 415 F CA 1.665 59.663 58.000 -0.003 0.000 1.228 415 F CB -0.787 38.221 39.000 0.014 0.000 0.984 415 F HN 0.141 nan 8.300 nan 0.000 0.477 416 A N 0.022 122.763 122.820 -0.132 0.000 1.902 416 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 416 A C 2.309 179.766 177.584 -0.211 0.000 1.181 416 A CA 1.854 53.745 52.037 -0.243 0.000 0.623 416 A CB -0.755 18.193 19.000 -0.087 0.000 0.818 416 A HN 0.475 nan 8.150 nan 0.000 0.443 417 K N -0.784 119.541 120.400 -0.127 0.000 2.103 417 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 417 K C 1.697 178.214 176.600 -0.139 0.000 1.048 417 K CA 1.396 57.618 56.287 -0.108 0.000 0.930 417 K CB -0.355 32.102 32.500 -0.072 0.000 0.716 417 K HN 0.411 nan 8.250 nan 0.000 0.444 418 L N 0.634 121.755 121.223 -0.169 0.000 2.191 418 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 418 L C 1.968 178.718 176.870 -0.200 0.000 1.103 418 L CA 1.183 55.921 54.840 -0.170 0.000 0.769 418 L CB -0.205 41.765 42.059 -0.147 0.000 0.908 418 L HN 0.136 nan 8.230 nan 0.000 0.438 419 L N -1.833 119.221 121.223 -0.281 0.000 2.307 419 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 419 L C 2.246 179.014 176.870 -0.169 0.000 1.099 419 L CA -0.018 54.673 54.840 -0.248 0.000 0.816 419 L CB -0.391 41.447 42.059 -0.370 0.000 0.952 419 L HN 0.181 nan 8.230 nan 0.000 0.455 420 L N 0.285 121.412 121.223 -0.159 0.000 2.263 420 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 420 L C 2.374 179.187 176.870 -0.095 0.000 1.111 420 L CA 1.613 56.384 54.840 -0.114 0.000 0.773 420 L CB -0.527 41.472 42.059 -0.099 0.000 0.906 420 L HN 0.127 nan 8.230 nan 0.000 0.439 421 R N -0.945 119.494 120.500 -0.102 0.000 2.310 421 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 421 R C 1.946 178.189 176.300 -0.095 0.000 0.933 421 R CA 0.303 56.346 56.100 -0.094 0.000 1.054 421 R CB -0.377 29.864 30.300 -0.099 0.000 0.985 421 R HN 0.437 nan 8.270 nan 0.000 0.489 422 L N 0.607 121.775 121.223 -0.092 0.000 2.056 422 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 422 L C -0.631 176.196 176.870 -0.070 0.000 1.078 422 L CA 1.335 56.126 54.840 -0.082 0.000 0.749 422 L CB -1.349 40.672 42.059 -0.064 0.000 0.901 422 L HN 0.054 nan 8.230 nan 0.000 0.433 423 P HA -0.158 nan 4.420 nan 0.000 0.215 423 P C 1.555 178.822 177.300 -0.055 0.000 1.157 423 P CA 1.714 64.784 63.100 -0.049 0.000 0.863 423 P CB -0.001 31.673 31.700 -0.042 0.000 0.787 424 A N -0.653 122.131 122.820 -0.060 0.000 1.940 424 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 424 A C 2.134 179.672 177.584 -0.076 0.000 1.176 424 A CA 1.655 53.655 52.037 -0.061 0.000 0.631 424 A CB -1.657 17.306 19.000 -0.062 0.000 0.814 424 A HN 0.202 nan 8.150 nan 0.000 0.446 425 L N -0.861 120.305 121.223 -0.095 0.000 2.240 425 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 425 L C 2.280 179.080 176.870 -0.116 0.000 1.106 425 L CA 1.935 56.701 54.840 -0.122 0.000 0.793 425 L CB -0.410 41.560 42.059 -0.149 0.000 0.927 425 L HN 0.352 nan 8.230 nan 0.000 0.446 426 R N -0.246 120.198 120.500 -0.092 0.000 2.062 426 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 426 R C 2.192 178.451 176.300 -0.068 0.000 1.136 426 R CA 2.197 58.249 56.100 -0.081 0.000 0.948 426 R CB -1.133 29.133 30.300 -0.057 0.000 0.845 426 R HN 0.417 nan 8.270 nan 0.000 0.430 427 S N 0.509 116.177 115.700 -0.052 0.000 2.359 427 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 427 S C 1.994 176.571 174.600 -0.038 0.000 1.035 427 S CA 1.539 59.717 58.200 -0.036 0.000 1.018 427 S CB -0.349 62.834 63.200 -0.028 0.000 0.876 427 S HN 0.322 nan 8.310 nan 0.000 0.448 428 I N 1.382 121.919 120.570 -0.054 0.000 2.208 428 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 428 I C 2.696 178.771 176.117 -0.070 0.000 1.097 428 I CA 1.224 62.490 61.300 -0.056 0.000 1.363 428 I CB -0.925 37.028 38.000 -0.078 0.000 1.051 428 I HN 0.385 nan 8.210 nan 0.000 0.413 429 G N 1.093 109.829 108.800 -0.108 0.000 2.418 429 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 429 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 429 G C 1.700 176.534 174.900 -0.110 0.000 1.158 429 G CA 0.497 45.506 45.100 -0.153 0.000 0.771 429 G HN 0.277 nan 8.290 nan 0.000 0.545 430 L N -0.302 120.885 121.223 -0.061 0.000 2.056 430 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 430 L C 2.754 179.642 176.870 0.030 0.000 1.078 430 L CA 1.285 56.119 54.840 -0.011 0.000 0.749 430 L CB -0.286 41.773 42.059 0.000 0.000 0.901 430 L HN 0.124 nan 8.230 nan 0.000 0.433 431 K N -0.256 120.164 120.400 0.033 0.000 2.148 431 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 431 K C 2.058 178.766 176.600 0.180 0.000 1.050 431 K CA 1.218 57.561 56.287 0.092 0.000 0.942 431 K CB -0.464 32.086 32.500 0.084 0.000 0.724 431 K HN 0.242 nan 8.250 nan 0.000 0.446 432 C N -0.085 119.262 119.300 0.079 0.000 2.450 432 C HA 0.091 4.551 4.460 -0.000 0.000 0.279 432 C C 2.380 177.407 174.990 0.062 0.000 1.335 432 C CA 0.141 59.194 59.018 0.059 0.000 1.749 432 C CB -0.803 26.914 27.740 -0.038 0.000 1.963 432 C HN 0.460 nan 8.230 nan 0.000 0.501 433 L N 0.530 121.753 121.223 0.001 0.000 1.994 433 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 433 L C 2.626 179.497 176.870 0.001 0.000 1.071 433 L CA 1.680 56.474 54.840 -0.076 0.000 0.745 433 L CB -0.731 41.329 42.059 0.001 0.000 0.892 433 L HN 0.408 nan 8.230 nan 0.000 0.431 434 E N -0.662 119.634 120.200 0.160 0.000 2.055 434 E HA -0.344 4.006 4.350 -0.000 0.000 0.209 434 E C 2.037 178.704 176.600 0.111 0.000 1.036 434 E CA 2.209 58.723 56.400 0.189 0.000 0.849 434 E CB -0.385 29.356 29.700 0.069 0.000 0.767 434 E HN 0.530 nan 8.360 nan 0.000 0.461 435 H N 0.288 119.360 119.070 0.004 0.000 2.321 435 H HA -0.161 4.395 4.556 -0.000 0.000 0.295 435 H C 2.191 177.524 175.328 0.007 0.000 1.102 435 H CA 1.710 57.722 56.048 -0.059 0.000 1.266 435 H CB -0.266 29.558 29.762 0.102 0.000 1.363 435 H HN 0.098 nan 8.280 nan 0.000 0.492 436 L N -0.990 120.362 121.223 0.215 0.000 2.083 436 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 436 L C 1.890 178.820 176.870 0.099 0.000 1.083 436 L CA 0.889 55.828 54.840 0.166 0.000 0.752 436 L CB -0.359 41.691 42.059 -0.015 0.000 0.899 436 L HN 0.231 nan 8.230 nan 0.000 0.433 437 F N -0.876 119.159 119.950 0.141 0.000 2.186 437 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 437 F C 2.312 178.138 175.800 0.043 0.000 1.090 437 F CA 1.031 59.084 58.000 0.089 0.000 1.307 437 F CB -0.841 38.201 39.000 0.069 0.000 1.019 437 F HN -0.040 nan 8.300 nan 0.000 0.489 438 F N -0.164 119.782 119.950 -0.007 0.000 2.102 438 F HA -0.227 4.300 4.527 0.000 0.000 0.298 438 F C 2.021 177.727 175.800 -0.156 0.000 1.105 438 F CA 1.571 59.455 58.000 -0.192 0.000 1.239 438 F CB -0.670 38.045 39.000 -0.476 0.000 0.991 438 F HN -0.135 nan 8.300 nan 0.000 0.474 439 F N 0.854 120.946 119.950 0.236 0.000 2.365 439 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 439 F C 2.309 178.116 175.800 0.012 0.000 1.090 439 F CA 1.216 59.279 58.000 0.105 0.000 1.408 439 F CB -1.017 38.089 39.000 0.178 0.000 1.060 439 F HN 0.007 nan 8.300 nan 0.000 0.534 440 K N 1.080 121.588 120.400 0.181 0.000 1.991 440 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 440 K C 1.612 178.235 176.600 0.039 0.000 1.038 440 K CA 0.928 57.291 56.287 0.127 0.000 0.943 440 K CB -0.449 32.155 32.500 0.173 0.000 0.736 440 K HN 0.212 nan 8.250 nan 0.000 0.440 441 L N 1.414 122.644 121.223 0.010 0.000 2.711 441 L HA 0.055 4.395 4.340 -0.000 0.000 0.242 441 L C 1.351 178.116 176.870 -0.175 0.000 1.153 441 L CA 0.261 55.068 54.840 -0.056 0.000 0.898 441 L CB -0.115 41.926 42.059 -0.029 0.000 1.044 441 L HN 0.395 nan 8.230 nan 0.000 0.437 442 I N -2.476 117.933 120.570 -0.269 0.000 3.295 442 I HA 0.102 4.272 4.170 -0.000 0.000 0.269 442 I C 1.423 177.385 176.117 -0.258 0.000 1.032 442 I CA -0.015 61.052 61.300 -0.388 0.000 1.577 442 I CB -0.338 37.122 38.000 -0.900 0.000 1.927 442 I HN 0.067 nan 8.210 nan 0.000 0.361 443 G N 1.841 110.487 108.800 -0.256 0.000 2.720 443 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.237 443 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.237 443 G C -0.005 174.932 174.900 0.062 0.000 1.239 443 G CA 0.126 45.258 45.100 0.054 0.000 0.847 443 G HN 0.452 nan 8.290 nan 0.000 0.593 444 D N -0.308 120.138 120.400 0.078 0.000 2.328 444 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 444 D C 0.683 177.010 176.300 0.045 0.000 1.072 444 D CA 0.303 54.331 54.000 0.047 0.000 0.850 444 D CB -0.109 40.713 40.800 0.036 0.000 0.922 444 D HN 0.231 nan 8.370 nan 0.000 0.516 445 T N 4.723 119.317 114.554 0.066 0.000 2.738 445 T HA 0.061 4.411 4.350 -0.000 0.000 0.277 445 T C -2.094 172.626 174.700 0.033 0.000 0.981 445 T CA -0.711 61.402 62.100 0.022 0.000 1.211 445 T CB 0.523 69.390 68.868 -0.003 0.000 0.932 445 T HN 0.116 nan 8.240 nan 0.000 0.522 446 P HA 0.195 nan 4.420 nan 0.000 0.264 446 P C -0.403 176.913 177.300 0.026 0.000 1.236 446 P CA 0.021 63.133 63.100 0.020 0.000 0.811 446 P CB 0.178 31.885 31.700 0.010 0.000 0.840 447 I N 2.922 123.516 120.570 0.040 0.000 2.428 447 I HA 0.308 4.478 4.170 -0.000 0.000 0.296 447 I C 0.823 176.966 176.117 0.043 0.000 0.985 447 I CA -0.534 60.793 61.300 0.044 0.000 1.260 447 I CB 1.386 39.420 38.000 0.058 0.000 1.389 447 I HN 0.183 nan 8.210 nan 0.000 0.484 448 D N 2.580 123.008 120.400 0.048 0.000 2.326 448 D HA 0.200 4.840 4.640 -0.000 0.000 0.251 448 D C 0.979 177.324 176.300 0.075 0.000 1.023 448 D CA -0.087 53.953 54.000 0.067 0.000 0.966 448 D CB 1.877 42.732 40.800 0.091 0.000 1.156 448 D HN 0.693 nan 8.370 nan 0.000 0.494 449 T N -0.196 114.417 114.554 0.099 0.000 2.276 449 T HA -0.314 4.036 4.350 -0.000 0.000 0.218 449 T C 1.878 176.654 174.700 0.127 0.000 1.547 449 T CA 0.953 63.116 62.100 0.104 0.000 1.225 449 T CB -0.864 68.080 68.868 0.127 0.000 0.864 449 T HN 0.347 nan 8.240 nan 0.000 0.391 450 F N 2.713 122.629 119.950 -0.057 0.000 2.085 450 F HA -0.088 4.439 4.527 0.000 0.000 0.299 450 F C 2.350 177.981 175.800 -0.281 0.000 1.096 450 F CA 1.235 59.086 58.000 -0.248 0.000 1.227 450 F CB -1.416 37.239 39.000 -0.575 0.000 0.983 450 F HN 0.289 nan 8.300 nan 0.000 0.482 451 L N 0.400 121.577 121.223 -0.075 0.000 1.971 451 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 451 L C 2.437 179.161 176.870 -0.243 0.000 1.072 451 L CA 2.478 57.170 54.840 -0.246 0.000 0.758 451 L CB -1.297 40.707 42.059 -0.091 0.000 0.889 451 L HN 0.261 nan 8.230 nan 0.000 0.433 452 M N 0.118 119.668 119.600 -0.083 0.000 2.226 452 M HA -0.328 4.152 4.480 -0.000 0.000 0.257 452 M C 2.325 178.586 176.300 -0.066 0.000 1.070 452 M CA 2.506 57.781 55.300 -0.041 0.000 1.087 452 M CB -0.743 31.865 32.600 0.014 0.000 1.278 452 M HN 0.535 nan 8.290 nan 0.000 0.426 453 E N -0.903 119.272 120.200 -0.042 0.000 2.187 453 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 453 E C 1.577 178.108 176.600 -0.116 0.000 1.004 453 E CA 1.599 57.980 56.400 -0.032 0.000 0.813 453 E CB -0.016 29.703 29.700 0.032 0.000 0.736 453 E HN 0.445 nan 8.360 nan 0.000 0.468 454 M N 0.480 119.878 119.600 -0.338 0.000 2.562 454 M HA 0.060 4.540 4.480 -0.000 0.000 0.257 454 M C 0.686 176.838 176.300 -0.246 0.000 1.099 454 M CA 0.606 55.549 55.300 -0.594 0.000 1.099 454 M CB -0.526 31.074 32.600 -1.666 0.000 1.427 454 M HN 0.113 nan 8.290 nan 0.000 0.489 455 L N -0.474 120.699 121.223 -0.083 0.000 2.301 455 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 455 L C -0.698 176.357 176.870 0.308 0.000 1.022 455 L CA -0.136 54.793 54.840 0.149 0.000 0.854 455 L CB 0.957 42.992 42.059 -0.039 0.000 1.226 455 L HN -0.038 nan 8.230 nan 0.000 0.429 456 E N 4.489 124.892 120.200 0.339 0.000 3.191 456 E HA 0.531 4.881 4.350 -0.000 0.000 0.303 456 E C -1.078 175.635 176.600 0.188 0.000 1.197 456 E CA -0.229 56.312 56.400 0.234 0.000 0.901 456 E CB 1.997 31.777 29.700 0.133 0.000 1.446 456 E HN 0.790 nan 8.360 nan 0.000 0.385 457 A N 1.972 124.898 122.820 0.176 0.000 2.541 457 A HA 0.536 4.856 4.320 -0.000 0.000 0.285 457 A C -2.565 174.931 177.584 -0.147 0.000 1.058 457 A CA -1.028 51.046 52.037 0.062 0.000 0.886 457 A CB 0.522 19.619 19.000 0.161 0.000 1.411 457 A HN 0.112 nan 8.150 nan 0.000 0.403 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 62.958 63.100 -0.236 0.000 0.800 458 P CB 0.000 31.623 31.700 -0.128 0.000 0.726