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 1fm6_1_U 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 0.000 175.519 175.510 0.016 0.000 1.280 227 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 227 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 228 E N 2.317 122.529 120.200 0.019 0.000 2.594 228 E HA 0.140 4.491 4.350 0.003 0.000 0.300 228 E C -0.979 175.648 176.600 0.044 0.000 1.568 228 E CA 0.284 56.699 56.400 0.025 0.000 1.811 228 E CB -1.389 28.321 29.700 0.016 0.000 1.458 228 E HN 0.509 nan 8.360 nan 0.000 0.470 229 D N 1.882 122.328 120.400 0.077 0.000 2.689 229 D HA -0.220 4.421 4.640 0.003 0.000 0.237 229 D C -0.288 176.081 176.300 0.115 0.000 1.148 229 D CA 0.662 54.740 54.000 0.130 0.000 0.656 229 D CB -0.565 40.265 40.800 0.050 0.000 1.050 229 D HN 0.425 nan 8.370 nan 0.000 0.426 230 M N -1.876 117.782 119.600 0.098 0.000 3.908 230 M HA -0.046 4.436 4.480 0.003 0.000 0.165 230 M C -2.821 173.508 176.300 0.048 0.000 1.466 230 M CA -0.583 54.766 55.300 0.082 0.000 1.057 230 M CB -0.341 32.312 32.600 0.088 0.000 1.543 230 M HN -0.136 nan 8.290 nan 0.000 0.303 231 P HA 0.350 nan 4.420 nan 0.000 0.287 231 P C 1.099 178.405 177.300 0.010 0.000 1.294 231 P CA -0.251 62.859 63.100 0.016 0.000 0.776 231 P CB 0.832 32.533 31.700 0.001 0.000 0.889 232 V N 1.934 121.858 119.914 0.016 0.000 2.688 232 V HA -0.262 3.859 4.120 0.003 0.000 0.256 232 V C 1.750 177.827 176.094 -0.028 0.000 1.084 232 V CA 1.670 63.958 62.300 -0.021 0.000 1.103 232 V CB -1.669 30.127 31.823 -0.046 0.000 0.688 232 V HN 0.303 nan 8.190 nan 0.000 0.480 233 E N 1.046 121.247 120.200 0.000 0.000 2.028 233 E HA -0.116 4.235 4.350 0.003 0.000 0.191 233 E C 2.385 178.979 176.600 -0.009 0.000 0.988 233 E CA 1.375 57.777 56.400 0.004 0.000 0.799 233 E CB -0.435 29.273 29.700 0.013 0.000 0.755 233 E HN 0.547 nan 8.360 nan 0.000 0.447 234 R N 0.311 120.801 120.500 -0.017 0.000 2.096 234 R HA -0.060 4.281 4.340 0.003 0.000 0.235 234 R C 2.388 178.660 176.300 -0.047 0.000 1.127 234 R CA 1.216 57.296 56.100 -0.033 0.000 0.968 234 R CB -0.418 29.856 30.300 -0.043 0.000 0.861 234 R HN 0.225 nan 8.270 nan 0.000 0.440 235 I N 0.598 121.143 120.570 -0.042 0.000 2.202 235 I HA -0.279 3.893 4.170 0.003 0.000 0.242 235 I C 2.358 178.474 176.117 -0.002 0.000 1.091 235 I CA 0.813 62.087 61.300 -0.044 0.000 1.368 235 I CB -0.296 37.693 38.000 -0.020 0.000 1.058 235 I HN 0.159 nan 8.210 nan 0.000 0.410 236 L N 1.074 122.289 121.223 -0.013 0.000 2.042 236 L HA -0.227 4.115 4.340 0.003 0.000 0.210 236 L C 2.280 179.164 176.870 0.024 0.000 1.076 236 L CA 1.923 56.763 54.840 -0.001 0.000 0.749 236 L CB -0.689 41.359 42.059 -0.017 0.000 0.893 236 L HN 0.212 nan 8.230 nan 0.000 0.432 237 E N -0.227 119.981 120.200 0.013 0.000 2.106 237 E HA -0.179 4.172 4.350 0.003 0.000 0.192 237 E C 2.205 178.827 176.600 0.036 0.000 0.984 237 E CA 1.028 57.440 56.400 0.019 0.000 0.806 237 E CB -0.329 29.373 29.700 0.004 0.000 0.750 237 E HN 0.691 nan 8.360 nan 0.000 0.458 238 A N 1.419 124.252 122.820 0.022 0.000 1.908 238 A HA -0.249 4.072 4.320 0.003 0.000 0.218 238 A C 2.061 179.794 177.584 0.249 0.000 1.181 238 A CA 1.640 53.705 52.037 0.045 0.000 0.627 238 A CB -0.368 18.515 19.000 -0.195 0.000 0.818 238 A HN 0.080 nan 8.150 nan 0.000 0.445 239 E N -0.464 119.879 120.200 0.239 0.000 2.077 239 E HA -0.129 4.223 4.350 0.003 0.000 0.193 239 E C 1.782 178.436 176.600 0.090 0.000 0.989 239 E CA 0.948 57.461 56.400 0.187 0.000 0.800 239 E CB -0.275 29.480 29.700 0.092 0.000 0.746 239 E HN 0.406 nan 8.360 nan 0.000 0.452 240 L N 0.062 121.326 121.223 0.070 0.000 2.005 240 L HA -0.005 4.336 4.340 0.003 0.000 0.207 240 L C 2.238 179.141 176.870 0.056 0.000 1.072 240 L CA 1.884 56.754 54.840 0.049 0.000 0.744 240 L CB -1.476 40.607 42.059 0.039 0.000 0.895 240 L HN 0.148 nan 8.230 nan 0.000 0.433 241 A N 0.041 122.900 122.820 0.064 0.000 1.842 241 A HA -0.177 4.145 4.320 0.003 0.000 0.217 241 A C 1.357 178.986 177.584 0.075 0.000 1.206 241 A CA 1.828 53.903 52.037 0.062 0.000 0.630 241 A CB -1.487 17.547 19.000 0.058 0.000 0.839 241 A HN 0.324 nan 8.150 nan 0.000 0.447 242 V N -1.330 118.651 119.914 0.111 0.000 2.248 242 V HA 0.344 4.466 4.120 0.003 0.000 0.230 242 V C 0.009 176.143 176.094 0.067 0.000 1.383 242 V CA 0.365 62.732 62.300 0.111 0.000 1.442 242 V CB -2.342 29.589 31.823 0.179 0.000 1.472 242 V HN 0.606 nan 8.190 nan 0.000 0.490 243 E N 2.049 122.282 120.200 0.055 0.000 8.774 243 E HA -0.179 4.173 4.350 0.003 0.000 0.169 243 E C -2.121 174.498 176.600 0.032 0.000 1.453 243 E CA 1.099 57.523 56.400 0.040 0.000 2.527 243 E CB -1.533 28.189 29.700 0.037 0.000 1.274 243 E HN 0.576 nan 8.360 nan 0.000 0.438 244 P HA 0.242 nan 4.420 nan 0.000 0.309 244 P C -0.978 176.341 177.300 0.031 0.000 1.423 244 P CA 1.326 64.444 63.100 0.030 0.000 0.814 244 P CB 0.167 31.886 31.700 0.032 0.000 1.900 245 K N -3.945 116.473 120.400 0.029 0.000 2.653 245 K HA 0.574 4.895 4.320 0.003 0.000 0.274 245 K C 0.581 177.195 176.600 0.024 0.000 0.974 245 K CA 0.087 56.390 56.287 0.027 0.000 0.868 245 K CB -0.921 nan 32.500 nan 0.000 1.408 245 K HN 0.408 nan 8.250 nan 0.000 0.397 246 T N 0.022 114.589 114.554 0.022 0.000 2.668 246 T HA 0.226 4.577 4.350 0.003 0.000 0.258 246 T C 2.105 176.816 174.700 0.018 0.000 1.051 246 T CA 3.213 65.325 62.100 0.020 0.000 1.155 246 T CB -0.401 nan 68.868 nan 0.000 0.864 246 T HN 1.479 nan 8.240 nan 0.000 0.413 247 E N 1.007 121.217 120.200 0.017 0.000 2.478 247 E HA 0.259 4.610 4.350 0.003 0.000 0.198 247 E C 2.163 178.773 176.600 0.018 0.000 1.046 247 E CA 1.485 57.895 56.400 0.016 0.000 0.870 247 E CB -1.801 nan 29.700 nan 0.000 0.818 247 E HN 0.823 nan 8.360 nan 0.000 0.527 248 T N -1.865 112.701 114.554 0.020 0.000 2.867 248 T HA 0.142 4.493 4.350 0.003 0.000 0.268 248 T C 1.693 176.407 174.700 0.023 0.000 1.057 248 T CA 1.793 63.907 62.100 0.023 0.000 1.136 248 T CB -0.470 nan 68.868 nan 0.000 0.874 248 T HN 0.929 nan 8.240 nan 0.000 0.466 249 Y N -0.299 120.014 120.300 0.022 0.000 2.833 249 Y HA 0.713 5.265 4.550 0.003 0.000 0.339 249 Y C 1.503 177.417 175.900 0.022 0.000 1.032 249 Y CA -0.097 58.016 58.100 0.022 0.000 1.450 249 Y CB -0.727 nan 38.460 nan 0.000 1.296 249 Y HN 0.506 nan 8.280 nan 0.000 0.535 250 V N -2.330 117.596 119.914 0.021 0.000 3.359 250 V HA 0.288 4.410 4.120 0.003 0.000 0.270 250 V C 1.379 177.483 176.094 0.017 0.000 1.583 250 V CA 1.380 63.692 62.300 0.020 0.000 1.019 250 V CB -0.092 nan 31.823 nan 0.000 0.831 250 V HN 0.473 nan 8.190 nan 0.000 0.426 251 E N 0.679 120.889 120.200 0.016 0.000 2.150 251 E HA 0.378 4.730 4.350 0.003 0.000 0.193 251 E C 1.513 178.120 176.600 0.012 0.000 0.985 251 E CA 1.573 57.980 56.400 0.013 0.000 0.814 251 E CB -0.062 nan 29.700 nan 0.000 0.752 251 E HN 1.847 nan 8.360 nan 0.000 0.466 252 A N -1.321 121.508 122.820 0.015 0.000 2.795 252 A HA 0.587 4.909 4.320 0.003 0.000 0.282 252 A C 0.593 178.187 177.584 0.017 0.000 0.964 252 A CA 0.884 52.929 52.037 0.012 0.000 1.045 252 A CB -0.621 nan 19.000 nan 0.000 1.174 252 A HN 1.065 nan 8.150 nan 0.000 0.493 253 N N -2.084 116.629 118.700 0.021 0.000 3.129 253 N HA 0.510 5.251 4.740 0.003 0.000 0.176 253 N C 0.151 175.680 175.510 0.032 0.000 1.187 253 N CA 1.022 54.090 53.050 0.031 0.000 2.362 253 N CB -0.857 nan 38.487 nan 0.000 1.270 253 N HN 1.482 nan 8.380 nan 0.000 0.730 254 M N -1.669 117.944 119.600 0.022 0.000 1.529 254 M HA 0.688 5.170 4.480 0.003 0.000 0.196 254 M C 0.865 177.174 176.300 0.014 0.000 1.007 254 M CA 1.252 56.565 55.300 0.021 0.000 0.825 254 M CB -0.110 nan 32.600 nan 0.000 1.711 254 M HN 1.702 nan 8.290 nan 0.000 0.646 255 G N -0.333 108.474 108.800 0.011 0.000 2.687 255 G HA2 0.817 4.778 3.960 0.003 0.000 0.301 255 G HA3 0.817 4.778 3.960 0.003 0.000 0.301 255 G C 0.523 175.426 174.900 0.005 0.000 1.416 255 G CA 0.607 45.712 45.100 0.008 0.000 1.005 255 G HN 2.400 nan 8.290 nan 0.000 0.509 256 L N 0.946 122.170 121.223 0.002 0.000 4.990 256 L HA 0.247 4.588 4.340 0.003 0.000 0.053 256 L C 1.775 178.645 176.870 -0.001 0.000 3.174 256 L CA 3.499 58.339 54.840 0.000 0.000 1.483 256 L CB -1.851 nan 42.059 nan 0.000 2.968 256 L HN 3.142 nan 8.230 nan 0.000 0.908 257 N N -2.744 115.956 118.700 -0.000 0.000 4.160 257 N HA 0.548 5.290 4.740 0.003 0.000 0.301 257 N C -0.549 174.959 175.510 -0.003 0.000 2.203 257 N CA 1.157 54.207 53.050 -0.001 0.000 2.758 257 N CB -2.379 nan 38.487 nan 0.000 0.366 257 N HN 2.901 nan 8.380 nan 0.000 0.575 258 P HA 1.103 nan 4.420 nan 0.000 0.284 258 P C 1.117 178.414 177.300 -0.005 0.000 1.292 258 P CA 2.413 65.510 63.100 -0.004 0.000 0.800 258 P CB 0.341 nan 31.700 nan 0.000 1.188 259 S N -1.550 114.146 115.700 -0.006 0.000 3.673 259 S HA 0.288 4.759 4.470 0.003 0.000 0.253 259 S C 1.820 176.412 174.600 -0.013 0.000 1.654 259 S CA 1.989 60.184 58.200 -0.008 0.000 3.734 259 S CB -2.079 nan 63.200 nan 0.000 0.436 259 S HN 2.522 nan 8.310 nan 0.000 0.463 260 S N 0.407 116.097 115.700 -0.015 0.000 3.909 260 S HA 0.503 4.974 4.470 0.003 0.000 0.326 260 S C 0.560 175.146 174.600 -0.025 0.000 1.083 260 S CA 1.316 59.504 58.200 -0.019 0.000 0.939 260 S CB -2.438 nan 63.200 nan 0.000 0.886 260 S HN 2.617 nan 8.310 nan 0.000 0.496 261 P HA 0.750 nan 4.420 nan 0.000 0.269 261 P C 0.082 177.358 177.300 -0.041 0.000 1.215 261 P CA 0.916 63.995 63.100 -0.036 0.000 0.780 261 P CB 0.157 nan 31.700 nan 0.000 0.898 262 N N -0.194 118.480 118.700 -0.044 0.000 2.818 262 N HA 0.602 5.344 4.740 0.003 0.000 0.301 262 N C -0.141 175.337 175.510 -0.053 0.000 1.821 262 N CA 1.198 54.221 53.050 -0.044 0.000 0.930 262 N CB 0.112 nan 38.487 nan 0.000 1.263 262 N HN 1.236 nan 8.380 nan 0.000 0.487 263 D N -0.690 119.672 120.400 -0.062 0.000 3.193 263 D HA 0.448 5.089 4.640 0.003 0.000 0.307 263 D C -3.145 173.105 176.300 -0.083 0.000 1.131 263 D CA 0.274 54.230 54.000 -0.073 0.000 0.708 263 D CB -0.143 nan 40.800 nan 0.000 1.335 263 D HN 0.497 nan 8.370 nan 0.000 0.482 264 P HA 0.759 nan 4.420 nan 0.000 0.349 264 P C 1.008 178.236 177.300 -0.120 0.000 1.165 264 P CA 1.492 64.533 63.100 -0.099 0.000 0.767 264 P CB 1.420 33.059 31.700 -0.103 0.000 1.623 265 V N -2.150 117.698 119.914 -0.111 0.000 0.438 265 V HA -0.312 3.809 4.120 0.003 0.000 0.089 265 V C 2.138 178.154 176.094 -0.130 0.000 2.664 265 V CA 2.828 65.047 62.300 -0.135 0.000 3.764 265 V CB -2.660 29.003 31.823 -0.265 0.000 1.054 265 V HN 0.669 nan 8.190 nan 0.000 1.093 266 T N -0.513 113.964 114.554 -0.129 0.000 2.896 266 T HA -0.084 4.268 4.350 0.003 0.000 0.263 266 T C 1.450 176.114 174.700 -0.061 0.000 1.050 266 T CA 1.634 63.676 62.100 -0.096 0.000 1.140 266 T CB -0.269 68.545 68.868 -0.091 0.000 0.877 266 T HN 0.634 nan 8.240 nan 0.000 0.457 267 N N 1.418 120.081 118.700 -0.060 0.000 2.058 267 N HA 0.023 4.764 4.740 0.003 0.000 0.191 267 N C 1.885 177.371 175.510 -0.041 0.000 1.037 267 N CA 1.011 54.035 53.050 -0.043 0.000 0.848 267 N CB -0.486 37.973 38.487 -0.046 0.000 1.021 267 N HN 0.365 nan 8.380 nan 0.000 0.422 268 I N 0.542 121.081 120.570 -0.053 0.000 2.163 268 I HA -0.322 3.849 4.170 0.003 0.000 0.243 268 I C 2.242 178.342 176.117 -0.028 0.000 1.085 268 I CA 0.928 62.191 61.300 -0.063 0.000 1.347 268 I CB -0.260 37.701 38.000 -0.066 0.000 1.044 268 I HN 0.163 nan 8.210 nan 0.000 0.408 269 C N 0.041 119.333 119.300 -0.014 0.000 2.429 269 C HA -0.198 4.264 4.460 0.003 0.000 0.277 269 C C 2.850 177.840 174.990 -0.001 0.000 1.262 269 C CA 0.966 59.990 59.018 0.010 0.000 1.733 269 C CB -1.024 26.716 27.740 -0.000 0.000 2.010 269 C HN 0.508 nan 8.230 nan 0.000 0.483 270 Q N 0.046 119.841 119.800 -0.007 0.000 2.124 270 Q HA -0.157 4.184 4.340 0.003 0.000 0.202 270 Q C 2.378 178.392 176.000 0.023 0.000 0.977 270 Q CA 1.694 57.502 55.803 0.009 0.000 0.850 270 Q CB -0.217 28.524 28.738 0.005 0.000 0.901 270 Q HN 0.755 nan 8.270 nan 0.000 0.429 271 A N 0.544 123.370 122.820 0.010 0.000 1.898 271 A HA -0.123 4.199 4.320 0.003 0.000 0.216 271 A C 2.217 179.820 177.584 0.032 0.000 1.181 271 A CA 1.492 53.541 52.037 0.019 0.000 0.620 271 A CB -0.768 18.225 19.000 -0.011 0.000 0.819 271 A HN 0.446 nan 8.150 nan 0.000 0.442 272 A N 0.132 122.969 122.820 0.029 0.000 1.865 272 A HA -0.239 4.082 4.320 0.003 0.000 0.217 272 A C 1.846 179.397 177.584 -0.054 0.000 1.191 272 A CA 2.246 54.312 52.037 0.049 0.000 0.623 272 A CB -0.893 18.172 19.000 0.108 0.000 0.826 272 A HN 0.577 nan 8.150 nan 0.000 0.444 273 D N -0.875 119.475 120.400 -0.084 0.000 2.104 273 D HA -0.200 4.442 4.640 0.003 0.000 0.194 273 D C 2.052 178.312 176.300 -0.067 0.000 0.994 273 D CA 1.614 55.510 54.000 -0.172 0.000 0.830 273 D CB -0.010 40.762 40.800 -0.046 0.000 0.959 273 D HN 0.209 nan 8.370 nan 0.000 0.452 274 K N 0.149 120.614 120.400 0.109 0.000 2.044 274 K HA -0.217 4.104 4.320 0.003 0.000 0.210 274 K C 2.101 178.838 176.600 0.228 0.000 1.049 274 K CA 1.493 57.929 56.287 0.249 0.000 0.927 274 K CB -0.371 32.216 32.500 0.144 0.000 0.713 274 K HN 0.181 nan 8.250 nan 0.000 0.443 275 Q N 0.123 119.977 119.800 0.091 0.000 2.311 275 Q HA 0.014 4.356 4.340 0.003 0.000 0.203 275 Q C 1.799 177.805 176.000 0.010 0.000 0.954 275 Q CA 0.414 56.259 55.803 0.071 0.000 0.885 275 Q CB -0.098 28.672 28.738 0.052 0.000 0.963 275 Q HN 0.134 nan 8.270 nan 0.000 0.471 276 L N -0.660 120.462 121.223 -0.169 0.000 2.079 276 L HA -0.140 4.202 4.340 0.003 0.000 0.210 276 L C 1.595 178.383 176.870 -0.137 0.000 1.081 276 L CA 1.701 56.281 54.840 -0.434 0.000 0.752 276 L CB -0.825 40.523 42.059 -1.185 0.000 0.896 276 L HN 0.297 nan 8.230 nan 0.000 0.433 277 F N -0.856 119.209 119.950 0.191 0.000 2.102 277 F HA -0.234 4.295 4.527 0.002 0.000 0.298 277 F C 2.404 178.301 175.800 0.162 0.000 1.105 277 F CA 1.721 59.879 58.000 0.265 0.000 1.239 277 F CB -1.050 38.062 39.000 0.187 0.000 0.991 277 F HN 0.004 nan 8.300 nan 0.000 0.474 278 T N 0.667 115.399 114.554 0.297 0.000 2.833 278 T HA -0.178 4.174 4.350 0.003 0.000 0.269 278 T C 1.885 176.691 174.700 0.178 0.000 1.054 278 T CA 0.954 63.172 62.100 0.198 0.000 1.135 278 T CB -0.487 68.465 68.868 0.139 0.000 0.869 278 T HN 0.086 nan 8.240 nan 0.000 0.466 279 L N 1.572 122.876 121.223 0.135 0.000 2.127 279 L HA -0.042 4.300 4.340 0.003 0.000 0.211 279 L C 2.283 179.266 176.870 0.189 0.000 1.089 279 L CA 1.369 56.285 54.840 0.127 0.000 0.757 279 L CB -0.639 41.447 42.059 0.046 0.000 0.899 279 L HN 0.089 nan 8.230 nan 0.000 0.434 280 V N -0.475 119.549 119.914 0.184 0.000 2.427 280 V HA -0.168 3.954 4.120 0.003 0.000 0.248 280 V C 2.544 178.714 176.094 0.127 0.000 1.051 280 V CA 1.563 63.964 62.300 0.168 0.000 1.048 280 V CB -0.653 31.306 31.823 0.228 0.000 0.666 280 V HN 0.434 nan 8.190 nan 0.000 0.456 281 E N -0.990 119.301 120.200 0.152 0.000 2.107 281 E HA -0.217 4.134 4.350 0.003 0.000 0.191 281 E C 1.788 178.444 176.600 0.094 0.000 0.982 281 E CA 1.186 57.655 56.400 0.115 0.000 0.809 281 E CB -0.386 29.387 29.700 0.122 0.000 0.756 281 E HN 0.815 nan 8.360 nan 0.000 0.459 282 W N 2.130 123.400 121.300 -0.050 0.000 2.358 282 W HA -0.150 4.511 4.660 0.002 0.000 0.303 282 W C 2.360 178.775 176.519 -0.174 0.000 1.208 282 W CA 2.431 59.721 57.345 -0.092 0.000 1.274 282 W CB -0.329 29.072 29.460 -0.099 0.000 1.138 282 W HN 0.050 nan 8.180 nan 0.000 0.515 283 A N 0.728 123.410 122.820 -0.229 0.000 1.877 283 A HA -0.225 4.096 4.320 0.003 0.000 0.216 283 A C 1.968 179.165 177.584 -0.645 0.000 1.186 283 A CA 2.092 53.633 52.037 -0.828 0.000 0.620 283 A CB -0.821 17.588 19.000 -0.984 0.000 0.822 283 A HN 0.383 nan 8.150 nan 0.000 0.443 284 K N -0.915 119.361 120.400 -0.206 0.000 2.103 284 K HA -0.151 4.170 4.320 0.003 0.000 0.207 284 K C 2.107 178.683 176.600 -0.040 0.000 1.048 284 K CA 1.648 57.962 56.287 0.046 0.000 0.930 284 K CB -0.142 32.402 32.500 0.073 0.000 0.716 284 K HN 0.264 nan 8.250 nan 0.000 0.444 285 R N 0.263 120.661 120.500 -0.170 0.000 2.276 285 R HA 0.069 4.411 4.340 0.003 0.000 0.203 285 R C 0.225 176.368 176.300 -0.261 0.000 1.017 285 R CA 0.279 56.270 56.100 -0.182 0.000 1.010 285 R CB 0.199 30.398 30.300 -0.168 0.000 0.900 285 R HN 0.031 nan 8.270 nan 0.000 0.469 286 I N 2.401 122.734 120.570 -0.396 0.000 2.496 286 I HA 0.143 4.314 4.170 0.003 0.000 0.285 286 I C -2.049 174.050 176.117 -0.031 0.000 1.080 286 I CA -3.247 57.847 61.300 -0.343 0.000 1.404 286 I CB 0.743 38.367 38.000 -0.626 0.000 1.403 286 I HN -0.226 nan 8.210 nan 0.000 0.539 287 P HA -0.055 nan 4.420 nan 0.000 0.260 287 P C 0.252 177.641 177.300 0.148 0.000 1.172 287 P CA 0.834 63.930 63.100 -0.007 0.000 0.760 287 P CB 0.087 31.783 31.700 -0.006 0.000 0.773 288 H N -0.151 118.966 119.070 0.078 0.000 3.898 288 H HA -0.235 4.323 4.556 0.003 0.000 0.171 288 H C 1.122 176.510 175.328 0.099 0.000 0.920 288 H CA 1.285 57.354 56.048 0.036 0.000 1.238 288 H CB -1.866 27.855 29.762 -0.068 0.000 0.997 288 H HN 0.458 nan 8.280 nan 0.000 0.380 289 F N 2.032 122.119 119.950 0.228 0.000 2.026 289 F HA -0.178 4.350 4.527 0.003 0.000 0.296 289 F C 2.397 178.275 175.800 0.130 0.000 1.133 289 F CA 2.330 60.482 58.000 0.253 0.000 1.188 289 F CB -0.398 38.678 39.000 0.127 0.000 0.968 289 F HN 0.047 nan 8.300 nan 0.000 0.476 290 S N -0.227 115.560 115.700 0.145 0.000 2.493 290 S HA -0.190 4.282 4.470 0.003 0.000 0.243 290 S C 1.783 176.354 174.600 -0.048 0.000 0.991 290 S CA 1.119 59.334 58.200 0.025 0.000 0.957 290 S CB -0.520 62.756 63.200 0.126 0.000 0.756 290 S HN 0.511 nan 8.310 nan 0.000 0.521 291 E N 0.722 120.908 120.200 -0.024 0.000 2.107 291 E HA -0.004 4.347 4.350 0.003 0.000 0.191 291 E C 1.021 177.588 176.600 -0.055 0.000 0.982 291 E CA 0.288 56.683 56.400 -0.008 0.000 0.809 291 E CB -0.009 29.737 29.700 0.077 0.000 0.756 291 E HN 0.539 nan 8.360 nan 0.000 0.459 292 L N 0.088 121.242 121.223 -0.114 0.000 2.476 292 L HA 0.386 4.727 4.340 0.003 0.000 0.255 292 L C -2.322 174.469 176.870 -0.132 0.000 1.218 292 L CA -1.846 52.919 54.840 -0.126 0.000 0.819 292 L CB -0.772 41.197 42.059 -0.149 0.000 1.119 292 L HN -0.260 nan 8.230 nan 0.000 0.485 293 P HA -0.144 nan 4.420 nan 0.000 0.267 293 P C 0.528 177.779 177.300 -0.082 0.000 1.175 293 P CA 0.136 63.195 63.100 -0.069 0.000 0.763 293 P CB 0.369 32.041 31.700 -0.047 0.000 0.795 294 L N 3.075 124.269 121.223 -0.048 0.000 2.093 294 L HA -0.123 4.219 4.340 0.003 0.000 0.208 294 L C 1.390 178.256 176.870 -0.006 0.000 1.085 294 L CA 2.053 56.876 54.840 -0.029 0.000 0.755 294 L CB -1.037 41.019 42.059 -0.006 0.000 0.904 294 L HN 0.232 nan 8.230 nan 0.000 0.435 295 D N -0.289 120.110 120.400 -0.001 0.000 2.183 295 D HA -0.135 4.506 4.640 0.003 0.000 0.203 295 D C 1.677 177.992 176.300 0.025 0.000 0.969 295 D CA 1.106 55.117 54.000 0.019 0.000 0.842 295 D CB -0.060 40.750 40.800 0.017 0.000 0.957 295 D HN 0.434 nan 8.370 nan 0.000 0.484 296 D N 0.675 121.075 120.400 -0.000 0.000 2.178 296 D HA -0.095 4.547 4.640 0.003 0.000 0.202 296 D C 2.049 178.360 176.300 0.019 0.000 0.974 296 D CA 0.567 54.572 54.000 0.008 0.000 0.841 296 D CB -0.063 40.724 40.800 -0.022 0.000 0.953 296 D HN 0.361 nan 8.370 nan 0.000 0.478 297 Q N 0.377 120.148 119.800 -0.048 0.000 2.084 297 Q HA -0.098 4.243 4.340 0.003 0.000 0.202 297 Q C 2.423 178.555 176.000 0.219 0.000 0.978 297 Q CA 0.865 56.651 55.803 -0.028 0.000 0.844 297 Q CB -0.025 28.637 28.738 -0.126 0.000 0.898 297 Q HN 0.147 nan 8.270 nan 0.000 0.426 298 V N 1.108 121.111 119.914 0.148 0.000 2.343 298 V HA -0.261 3.860 4.120 0.003 0.000 0.247 298 V C 2.145 178.337 176.094 0.163 0.000 1.051 298 V CA 1.579 63.976 62.300 0.161 0.000 1.036 298 V CB -0.410 31.480 31.823 0.112 0.000 0.654 298 V HN 0.332 nan 8.190 nan 0.000 0.451 299 I N -0.639 120.013 120.570 0.136 0.000 2.202 299 I HA -0.249 3.923 4.170 0.003 0.000 0.242 299 I C 2.335 178.549 176.117 0.161 0.000 1.091 299 I CA 1.505 62.884 61.300 0.131 0.000 1.368 299 I CB -0.319 37.742 38.000 0.101 0.000 1.058 299 I HN 0.248 nan 8.210 nan 0.000 0.410 300 L N 0.172 121.512 121.223 0.194 0.000 2.042 300 L HA -0.258 4.083 4.340 0.003 0.000 0.210 300 L C 2.515 179.518 176.870 0.220 0.000 1.076 300 L CA 1.540 56.517 54.840 0.229 0.000 0.749 300 L CB -0.567 41.698 42.059 0.343 0.000 0.893 300 L HN 0.316 nan 8.230 nan 0.000 0.432 301 L N -0.998 120.377 121.223 0.253 0.000 2.217 301 L HA -0.125 4.217 4.340 0.003 0.000 0.211 301 L C 2.766 179.768 176.870 0.219 0.000 1.107 301 L CA 0.790 55.760 54.840 0.217 0.000 0.783 301 L CB -0.315 41.879 42.059 0.225 0.000 0.919 301 L HN 0.207 nan 8.230 nan 0.000 0.442 302 R N -0.374 120.248 120.500 0.204 0.000 2.119 302 R HA -0.031 4.311 4.340 0.003 0.000 0.222 302 R C 2.234 178.681 176.300 0.244 0.000 1.088 302 R CA 1.151 57.379 56.100 0.214 0.000 0.984 302 R CB -0.125 30.276 30.300 0.168 0.000 0.884 302 R HN 0.286 nan 8.270 nan 0.000 0.447 303 A N -0.373 122.556 122.820 0.181 0.000 2.072 303 A HA 0.080 4.401 4.320 0.003 0.000 0.216 303 A C 1.910 179.546 177.584 0.087 0.000 1.156 303 A CA 1.198 53.317 52.037 0.137 0.000 0.701 303 A CB 0.029 19.096 19.000 0.110 0.000 0.816 303 A HN 0.421 nan 8.150 nan 0.000 0.458 304 G N -1.915 106.943 108.800 0.098 0.000 2.833 304 G HA2 0.060 4.022 3.960 0.003 0.000 0.210 304 G HA3 0.060 4.022 3.960 0.003 0.000 0.210 304 G C 1.107 175.982 174.900 -0.041 0.000 1.139 304 G CA 0.632 45.742 45.100 0.017 0.000 0.771 304 G HN 0.658 nan 8.290 nan 0.000 0.535 305 W N 4.104 125.372 121.300 -0.053 0.000 2.280 305 W HA -0.362 4.299 4.660 0.002 0.000 0.332 305 W C 2.097 178.546 176.519 -0.117 0.000 1.300 305 W CA 2.460 59.742 57.345 -0.103 0.000 1.274 305 W CB -0.586 28.796 29.460 -0.131 0.000 1.141 305 W HN 0.302 nan 8.180 nan 0.000 0.474 306 N N 0.579 118.302 118.700 -1.629 0.000 2.084 306 N HA -0.240 4.501 4.740 0.003 0.000 0.190 306 N C 1.515 176.627 175.510 -0.662 0.000 1.030 306 N CA 2.375 54.517 53.050 -1.513 0.000 0.849 306 N CB -1.322 36.282 38.487 -1.473 0.000 1.012 306 N HN 0.560 nan 8.380 nan 0.000 0.423 307 E N 0.043 119.962 120.200 -0.469 0.000 2.077 307 E HA -0.075 4.276 4.350 0.003 0.000 0.193 307 E C 1.936 178.344 176.600 -0.319 0.000 0.989 307 E CA 0.545 56.750 56.400 -0.324 0.000 0.800 307 E CB -0.039 29.525 29.700 -0.228 0.000 0.746 307 E HN 0.129 nan 8.360 nan 0.000 0.452 308 L N 0.677 121.718 121.223 -0.303 0.000 2.042 308 L HA -0.194 4.148 4.340 0.003 0.000 0.210 308 L C 2.172 178.834 176.870 -0.346 0.000 1.076 308 L CA 1.615 56.257 54.840 -0.331 0.000 0.749 308 L CB -0.799 41.083 42.059 -0.294 0.000 0.893 308 L HN 0.221 nan 8.230 nan 0.000 0.432 309 L N -1.167 119.896 121.223 -0.267 0.000 2.131 309 L HA -0.126 4.216 4.340 0.003 0.000 0.206 309 L C 2.314 179.055 176.870 -0.215 0.000 1.087 309 L CA 0.518 55.265 54.840 -0.155 0.000 0.767 309 L CB -0.437 41.639 42.059 0.029 0.000 0.917 309 L HN 0.259 nan 8.230 nan 0.000 0.441 310 I N 0.543 120.887 120.570 -0.377 0.000 2.676 310 I HA -0.151 4.021 4.170 0.003 0.000 0.259 310 I C 2.339 177.862 176.117 -0.990 0.000 1.194 310 I CA 1.472 62.222 61.300 -0.918 0.000 1.473 310 I CB -0.432 37.222 38.000 -0.576 0.000 1.096 310 I HN 0.108 nan 8.210 nan 0.000 0.443 311 A N 0.353 122.847 122.820 -0.545 0.000 1.930 311 A HA -0.110 4.211 4.320 0.003 0.000 0.217 311 A C 2.402 179.784 177.584 -0.336 0.000 1.175 311 A CA 1.749 53.546 52.037 -0.401 0.000 0.627 311 A CB -0.740 18.079 19.000 -0.302 0.000 0.815 311 A HN 0.520 nan 8.150 nan 0.000 0.443 312 S N -0.311 115.195 115.700 -0.323 0.000 2.406 312 S HA -0.059 4.412 4.470 0.003 0.000 0.228 312 S C 1.547 176.116 174.600 -0.053 0.000 1.020 312 S CA 1.438 59.521 58.200 -0.195 0.000 0.965 312 S CB -0.467 62.611 63.200 -0.205 0.000 0.798 312 S HN 0.844 nan 8.310 nan 0.000 0.488 313 F N 1.432 121.336 119.950 -0.077 0.000 2.512 313 F HA 0.335 4.864 4.527 0.002 0.000 0.296 313 F C 1.972 177.737 175.800 -0.057 0.000 1.110 313 F CA 0.175 58.142 58.000 -0.056 0.000 1.446 313 F CB -0.967 37.999 39.000 -0.057 0.000 1.092 313 F HN -0.042 nan 8.300 nan 0.000 0.554 314 S N 0.021 115.563 115.700 -0.264 0.000 2.371 314 S HA -0.184 4.287 4.470 0.003 0.000 0.224 314 S C 2.020 176.589 174.600 -0.051 0.000 1.029 314 S CA 1.211 59.315 58.200 -0.161 0.000 0.978 314 S CB -0.795 62.196 63.200 -0.348 0.000 0.833 314 S HN 0.598 nan 8.310 nan 0.000 0.466 315 H N 1.801 120.795 119.070 -0.128 0.000 2.326 315 H HA 0.039 4.596 4.556 0.002 0.000 0.301 315 H C 2.454 177.760 175.328 -0.036 0.000 1.081 315 H CA 1.657 57.658 56.048 -0.080 0.000 1.334 315 H CB -0.179 29.529 29.762 -0.091 0.000 1.385 315 H HN 0.257 nan 8.280 nan 0.000 0.504 316 R N 0.285 120.876 120.500 0.151 0.000 2.091 316 R HA -0.088 4.253 4.340 0.003 0.000 0.238 316 R C 2.021 178.343 176.300 0.037 0.000 1.136 316 R CA 1.570 57.735 56.100 0.108 0.000 0.959 316 R CB -0.139 30.224 30.300 0.104 0.000 0.856 316 R HN 0.130 nan 8.270 nan 0.000 0.437 317 S N 0.887 116.612 115.700 0.042 0.000 2.595 317 S HA -0.059 4.412 4.470 0.003 0.000 0.235 317 S C 1.517 176.091 174.600 -0.044 0.000 0.974 317 S CA 0.734 58.939 58.200 0.009 0.000 0.942 317 S CB -0.291 62.944 63.200 0.060 0.000 0.766 317 S HN 0.458 nan 8.310 nan 0.000 0.536 318 I N 0.044 120.562 120.570 -0.088 0.000 2.493 318 I HA 0.094 4.265 4.170 0.003 0.000 0.254 318 I C 2.065 178.135 176.117 -0.078 0.000 1.160 318 I CA 0.942 62.174 61.300 -0.114 0.000 1.445 318 I CB -0.916 36.959 38.000 -0.208 0.000 1.086 318 I HN 0.123 nan 8.210 nan 0.000 0.433 319 A N 0.433 123.214 122.820 -0.065 0.000 2.216 319 A HA 0.246 4.568 4.320 0.003 0.000 0.214 319 A C 1.186 178.733 177.584 -0.062 0.000 1.160 319 A CA 1.005 53.011 52.037 -0.052 0.000 0.725 319 A CB -0.632 18.345 19.000 -0.039 0.000 0.784 319 A HN 0.300 nan 8.150 nan 0.000 0.472 320 V N -1.444 118.426 119.914 -0.074 0.000 3.040 320 V HA 0.395 4.517 4.120 0.003 0.000 0.312 320 V C 0.177 176.251 176.094 -0.033 0.000 1.115 320 V CA -0.704 61.546 62.300 -0.083 0.000 0.998 320 V CB 2.186 33.882 31.823 -0.212 0.000 1.042 320 V HN 0.387 nan 8.190 nan 0.000 0.433 321 K N 1.052 121.449 120.400 -0.004 0.000 2.360 321 K HA 0.152 4.473 4.320 0.003 0.000 0.196 321 K C 0.958 177.590 176.600 0.052 0.000 1.049 321 K CA -0.033 56.264 56.287 0.016 0.000 1.049 321 K CB 0.256 32.760 32.500 0.007 0.000 0.881 321 K HN 0.709 nan 8.250 nan 0.000 0.542 322 D N 0.660 121.111 120.400 0.085 0.000 2.074 322 D HA -0.072 4.570 4.640 0.003 0.000 0.221 322 D C 1.175 177.607 176.300 0.220 0.000 0.972 322 D CA 1.743 55.808 54.000 0.108 0.000 0.901 322 D CB 0.031 40.881 40.800 0.084 0.000 1.047 322 D HN 0.151 nan 8.370 nan 0.000 0.453 323 G N -0.353 108.669 108.800 0.370 0.000 3.244 323 G HA2 0.489 4.450 3.960 0.003 0.000 0.197 323 G HA3 0.489 4.450 3.960 0.003 0.000 0.197 323 G C -0.072 174.997 174.900 0.281 0.000 1.531 323 G CA 0.269 45.654 45.100 0.475 0.000 0.747 323 G HN 0.470 nan 8.290 nan 0.000 0.763 324 I N -1.716 119.047 120.570 0.322 0.000 2.892 324 I HA 0.762 4.934 4.170 0.003 0.000 0.306 324 I C -1.644 174.530 176.117 0.095 0.000 1.078 324 I CA -1.148 60.219 61.300 0.111 0.000 1.032 324 I CB 2.429 40.387 38.000 -0.071 0.000 1.229 324 I HN 0.116 nan 8.210 nan 0.000 0.435 325 L N 5.152 126.392 121.223 0.029 0.000 2.265 325 L HA 0.510 4.852 4.340 0.003 0.000 0.289 325 L C -0.200 176.674 176.870 0.006 0.000 1.033 325 L CA -0.145 54.702 54.840 0.011 0.000 0.814 325 L CB 1.289 43.343 42.059 -0.009 0.000 1.203 325 L HN 0.502 nan 8.230 nan 0.000 0.423 326 L N 2.442 123.660 121.223 -0.008 0.000 2.399 326 L HA 0.439 4.780 4.340 0.003 0.000 0.266 326 L C 1.482 178.361 176.870 0.014 0.000 1.114 326 L CA -0.471 54.354 54.840 -0.025 0.000 0.804 326 L CB 0.826 42.862 42.059 -0.038 0.000 1.146 326 L HN 0.744 nan 8.230 nan 0.000 0.451 327 A N 0.635 123.470 122.820 0.026 0.000 2.172 327 A HA -0.101 4.221 4.320 0.003 0.000 0.216 327 A C 1.886 179.491 177.584 0.034 0.000 1.154 327 A CA 1.571 53.631 52.037 0.038 0.000 0.701 327 A CB -0.797 18.232 19.000 0.049 0.000 0.789 327 A HN 0.912 nan 8.150 nan 0.000 0.465 328 T N -3.471 111.099 114.554 0.027 0.000 3.081 328 T HA 0.405 4.756 4.350 0.003 0.000 0.255 328 T C 1.020 175.734 174.700 0.023 0.000 1.113 328 T CA 0.675 62.791 62.100 0.026 0.000 1.082 328 T CB -0.212 68.669 68.868 0.021 0.000 0.939 328 T HN 1.759 nan 8.240 nan 0.000 0.506 329 G N 1.095 109.910 108.800 0.024 0.000 3.110 329 G HA2 0.215 4.177 3.960 0.003 0.000 0.506 329 G HA3 0.215 4.177 3.960 0.003 0.000 0.506 329 G C -1.102 173.818 174.900 0.032 0.000 1.077 329 G CA -0.484 44.633 45.100 0.028 0.000 0.960 329 G HN 0.783 nan 8.290 nan 0.000 0.434 330 L N 2.210 123.461 121.223 0.046 0.000 2.902 330 L HA 0.457 4.798 4.340 0.003 0.000 0.261 330 L C -0.519 176.427 176.870 0.127 0.000 0.928 330 L CA -0.979 53.899 54.840 0.062 0.000 1.024 330 L CB 1.379 43.452 42.059 0.024 0.000 1.629 330 L HN 0.761 nan 8.230 nan 0.000 0.478 331 H N 4.341 123.433 119.070 0.036 0.000 2.685 331 H HA 0.637 5.195 4.556 0.003 0.000 0.286 331 H C -0.623 174.771 175.328 0.110 0.000 1.102 331 H CA -0.611 55.501 56.048 0.106 0.000 1.254 331 H CB 1.278 31.140 29.762 0.168 0.000 1.397 331 H HN 0.538 nan 8.280 nan 0.000 0.473 332 V N 4.874 124.979 119.914 0.318 0.000 2.406 332 V HA 0.259 4.380 4.120 0.003 0.000 0.272 332 V C -0.372 175.901 176.094 0.299 0.000 1.043 332 V CA -0.427 61.963 62.300 0.151 0.000 0.915 332 V CB 0.493 32.392 31.823 0.126 0.000 0.988 332 V HN 0.820 nan 8.190 nan 0.000 0.466 333 H N 4.055 123.054 119.070 -0.118 0.000 2.505 333 H HA 0.332 4.890 4.556 0.002 0.000 0.355 333 H C 1.103 176.294 175.328 -0.229 0.000 1.179 333 H CA -0.161 55.816 56.048 -0.119 0.000 1.343 333 H CB 1.419 31.070 29.762 -0.185 0.000 1.501 333 H HN 0.758 nan 8.280 nan 0.000 0.569 334 R N 1.778 122.304 120.500 0.043 0.000 2.103 334 R HA -0.213 4.129 4.340 0.003 0.000 0.242 334 R C 1.521 177.812 176.300 -0.015 0.000 1.142 334 R CA 2.419 58.498 56.100 -0.035 0.000 0.960 334 R CB -0.240 30.173 30.300 0.188 0.000 0.858 334 R HN 0.838 nan 8.270 nan 0.000 0.439 335 N N -0.814 117.911 118.700 0.041 0.000 2.135 335 N HA -0.100 4.642 4.740 0.003 0.000 0.186 335 N C 1.474 176.959 175.510 -0.042 0.000 1.027 335 N CA 1.224 54.300 53.050 0.045 0.000 0.849 335 N CB -0.297 38.202 38.487 0.020 0.000 1.002 335 N HN 0.003 nan 8.380 nan 0.000 0.425 336 S N 0.467 116.106 115.700 -0.102 0.000 2.462 336 S HA -0.101 4.370 4.470 0.003 0.000 0.243 336 S C 2.005 176.477 174.600 -0.213 0.000 1.003 336 S CA 1.082 59.190 58.200 -0.153 0.000 0.970 336 S CB -0.310 62.770 63.200 -0.199 0.000 0.762 336 S HN 0.607 nan 8.310 nan 0.000 0.510 337 A N 1.138 123.744 122.820 -0.356 0.000 1.887 337 A HA 0.020 4.341 4.320 0.003 0.000 0.212 337 A C 1.753 179.143 177.584 -0.323 0.000 1.198 337 A CA 0.512 52.250 52.037 -0.499 0.000 0.628 337 A CB -0.632 17.640 19.000 -1.213 0.000 0.847 337 A HN 0.515 nan 8.150 nan 0.000 0.449 338 H N 0.885 119.838 119.070 -0.194 0.000 2.489 338 H HA -0.094 4.464 4.556 0.002 0.000 0.293 338 H C 2.550 177.844 175.328 -0.055 0.000 1.066 338 H CA 1.608 57.605 56.048 -0.085 0.000 1.305 338 H CB -0.004 29.721 29.762 -0.062 0.000 1.386 338 H HN 0.686 nan 8.280 nan 0.000 0.551 339 S N 0.592 116.306 115.700 0.024 0.000 2.377 339 S HA 0.014 4.485 4.470 0.003 0.000 0.223 339 S C 2.324 176.919 174.600 -0.009 0.000 1.030 339 S CA 0.540 58.743 58.200 0.004 0.000 0.970 339 S CB -0.231 62.955 63.200 -0.024 0.000 0.830 339 S HN 0.345 nan 8.310 nan 0.000 0.473 340 A N 0.974 123.768 122.820 -0.042 0.000 2.239 340 A HA 0.477 4.798 4.320 0.003 0.000 0.209 340 A C 1.849 179.445 177.584 0.020 0.000 1.171 340 A CA 0.803 52.819 52.037 -0.034 0.000 0.768 340 A CB -1.478 17.479 19.000 -0.073 0.000 0.790 340 A HN 1.602 nan 8.150 nan 0.000 0.478 341 G N -1.701 107.118 108.800 0.031 0.000 2.159 341 G HA2 -0.217 3.744 3.960 0.003 0.000 0.256 341 G HA3 -0.217 3.744 3.960 0.003 0.000 0.256 341 G C 0.548 175.502 174.900 0.090 0.000 0.977 341 G CA 0.719 45.868 45.100 0.082 0.000 0.652 341 G HN 1.732 nan 8.290 nan 0.000 0.531 342 V N -1.825 118.098 119.914 0.014 0.000 2.622 342 V HA 0.785 4.906 4.120 0.003 0.000 0.296 342 V C 1.392 177.408 176.094 -0.130 0.000 1.174 342 V CA 0.685 62.972 62.300 -0.022 0.000 1.391 342 V CB 0.059 31.880 31.823 -0.004 0.000 1.553 342 V HN 0.660 nan 8.190 nan 0.000 0.581 343 G N 1.262 109.955 108.800 -0.178 0.000 2.417 343 G HA2 0.082 4.044 3.960 0.003 0.000 0.212 343 G HA3 0.082 4.044 3.960 0.003 0.000 0.212 343 G C 1.492 176.316 174.900 -0.127 0.000 1.187 343 G CA 0.972 45.767 45.100 -0.509 0.000 0.804 343 G HN 0.863 nan 8.290 nan 0.000 0.534 344 A N 1.120 123.967 122.820 0.044 0.000 1.852 344 A HA -0.165 4.156 4.320 0.003 0.000 0.217 344 A C 2.369 180.002 177.584 0.082 0.000 1.215 344 A CA 2.058 54.152 52.037 0.095 0.000 0.641 344 A CB -0.805 18.257 19.000 0.104 0.000 0.838 344 A HN 0.456 nan 8.150 nan 0.000 0.450 345 I N -1.858 118.750 120.570 0.064 0.000 2.335 345 I HA -0.202 3.969 4.170 0.003 0.000 0.251 345 I C 2.064 178.210 176.117 0.048 0.000 1.129 345 I CA 1.346 62.670 61.300 0.040 0.000 1.402 345 I CB -0.412 37.576 38.000 -0.021 0.000 1.069 345 I HN 0.404 nan 8.210 nan 0.000 0.424 346 F N 1.025 120.923 119.950 -0.087 0.000 2.234 346 F HA -0.199 4.329 4.527 0.002 0.000 0.299 346 F C 2.092 177.883 175.800 -0.016 0.000 1.087 346 F CA 1.718 59.678 58.000 -0.067 0.000 1.340 346 F CB -0.249 38.661 39.000 -0.150 0.000 1.031 346 F HN 0.139 nan 8.300 nan 0.000 0.500 347 D N -0.347 120.175 120.400 0.203 0.000 2.234 347 D HA -0.049 4.592 4.640 0.003 0.000 0.205 347 D C 2.330 178.664 176.300 0.056 0.000 0.962 347 D CA 0.649 54.748 54.000 0.165 0.000 0.855 347 D CB -0.253 40.671 40.800 0.205 0.000 0.951 347 D HN 0.323 nan 8.370 nan 0.000 0.500 348 R N 0.495 121.015 120.500 0.033 0.000 2.081 348 R HA -0.055 4.286 4.340 0.003 0.000 0.235 348 R C 2.316 178.592 176.300 -0.040 0.000 1.131 348 R CA 0.621 56.723 56.100 0.002 0.000 0.960 348 R CB -0.475 29.827 30.300 0.005 0.000 0.856 348 R HN 0.077 nan 8.270 nan 0.000 0.436 349 V N 1.740 121.609 119.914 -0.076 0.000 2.343 349 V HA -0.238 3.883 4.120 0.003 0.000 0.247 349 V C 2.323 178.345 176.094 -0.119 0.000 1.051 349 V CA 1.710 63.938 62.300 -0.120 0.000 1.036 349 V CB -0.361 31.368 31.823 -0.156 0.000 0.654 349 V HN 0.270 nan 8.190 nan 0.000 0.451 350 L N 0.047 121.199 121.223 -0.117 0.000 2.072 350 L HA -0.128 4.213 4.340 0.003 0.000 0.205 350 L C 2.730 179.581 176.870 -0.031 0.000 1.079 350 L CA 2.040 56.840 54.840 -0.065 0.000 0.752 350 L CB -1.011 41.046 42.059 -0.004 0.000 0.906 350 L HN 0.581 nan 8.230 nan 0.000 0.436 351 T N -2.349 112.195 114.554 -0.015 0.000 2.814 351 T HA -0.111 4.240 4.350 0.003 0.000 0.254 351 T C 1.436 176.119 174.700 -0.028 0.000 1.037 351 T CA 0.821 62.914 62.100 -0.011 0.000 1.143 351 T CB -0.337 68.536 68.868 0.008 0.000 0.866 351 T HN 0.505 nan 8.240 nan 0.000 0.431 352 E N 0.326 120.505 120.200 -0.035 0.000 2.479 352 E HA 0.278 4.630 4.350 0.003 0.000 0.193 352 E C 0.949 177.510 176.600 -0.065 0.000 1.049 352 E CA -0.084 56.289 56.400 -0.045 0.000 0.870 352 E CB 0.138 29.815 29.700 -0.039 0.000 0.944 352 E HN 0.307 nan 8.360 nan 0.000 0.492 353 L N -0.399 120.777 121.223 -0.078 0.000 3.147 353 L HA 0.100 4.441 4.340 0.003 0.000 0.166 353 L C 2.016 178.827 176.870 -0.099 0.000 1.146 353 L CA 0.335 55.113 54.840 -0.103 0.000 0.858 353 L CB -0.547 41.425 42.059 -0.145 0.000 1.500 353 L HN -0.061 nan 8.230 nan 0.000 0.547 354 V N 0.382 120.237 119.914 -0.099 0.000 2.231 354 V HA -0.290 3.831 4.120 0.003 0.000 0.248 354 V C 2.683 178.728 176.094 -0.081 0.000 1.054 354 V CA 2.292 64.538 62.300 -0.091 0.000 1.015 354 V CB -1.136 30.645 31.823 -0.069 0.000 0.638 354 V HN 0.654 nan 8.190 nan 0.000 0.444 355 S N -0.458 115.207 115.700 -0.059 0.000 2.382 355 S HA -0.218 4.253 4.470 0.003 0.000 0.228 355 S C 1.996 176.562 174.600 -0.056 0.000 1.027 355 S CA 1.145 59.315 58.200 -0.050 0.000 0.991 355 S CB -0.378 62.803 63.200 -0.031 0.000 0.823 355 S HN 0.469 nan 8.310 nan 0.000 0.469 356 K N 1.214 121.580 120.400 -0.058 0.000 2.057 356 K HA 0.095 4.417 4.320 0.003 0.000 0.207 356 K C 2.215 178.777 176.600 -0.065 0.000 1.049 356 K CA 1.530 57.783 56.287 -0.056 0.000 0.931 356 K CB -0.584 31.883 32.500 -0.055 0.000 0.714 356 K HN 0.536 nan 8.250 nan 0.000 0.440 357 M N -0.125 119.427 119.600 -0.079 0.000 2.132 357 M HA -0.103 4.379 4.480 0.003 0.000 0.263 357 M C 2.397 178.628 176.300 -0.115 0.000 1.065 357 M CA 1.298 56.542 55.300 -0.092 0.000 1.122 357 M CB -0.289 32.236 32.600 -0.124 0.000 1.365 357 M HN 0.066 nan 8.290 nan 0.000 0.411 358 R N 0.930 121.360 120.500 -0.117 0.000 2.082 358 R HA -0.191 4.151 4.340 0.003 0.000 0.234 358 R C 1.553 177.810 176.300 -0.073 0.000 1.136 358 R CA 2.267 58.305 56.100 -0.103 0.000 0.935 358 R CB -0.300 29.951 30.300 -0.083 0.000 0.842 358 R HN 0.288 nan 8.270 nan 0.000 0.430 359 D N 0.512 120.876 120.400 -0.060 0.000 2.149 359 D HA -0.210 4.431 4.640 0.003 0.000 0.198 359 D C 1.790 178.058 176.300 -0.053 0.000 0.990 359 D CA 1.858 55.829 54.000 -0.048 0.000 0.839 359 D CB -0.188 40.588 40.800 -0.041 0.000 0.948 359 D HN 0.516 nan 8.370 nan 0.000 0.460 360 M N -0.867 118.696 119.600 -0.063 0.000 2.495 360 M HA 0.152 4.633 4.480 0.003 0.000 0.237 360 M C -0.383 175.865 176.300 -0.088 0.000 1.131 360 M CA 0.272 55.526 55.300 -0.077 0.000 1.032 360 M CB 0.149 32.704 32.600 -0.075 0.000 1.513 360 M HN -0.251 nan 8.290 nan 0.000 0.488 361 Q N 2.436 122.196 119.800 -0.067 0.000 2.439 361 Q HA -0.160 4.182 4.340 0.003 0.000 0.325 361 Q C -0.225 175.768 176.000 -0.012 0.000 1.372 361 Q CA 0.885 56.661 55.803 -0.045 0.000 0.909 361 Q CB -1.924 26.800 28.738 -0.024 0.000 1.167 361 Q HN 0.881 nan 8.270 nan 0.000 0.418 362 M N -0.505 119.098 119.600 0.005 0.000 2.249 362 M HA 0.273 4.754 4.480 0.003 0.000 0.340 362 M C 0.261 176.705 176.300 0.240 0.000 1.166 362 M CA 0.250 55.607 55.300 0.094 0.000 1.115 362 M CB 0.478 33.143 32.600 0.109 0.000 1.606 362 M HN 0.167 nan 8.290 nan 0.000 0.448 363 D N 2.177 122.732 120.400 0.258 0.000 2.478 363 D HA 0.316 4.958 4.640 0.003 0.000 0.263 363 D C 0.323 176.708 176.300 0.143 0.000 1.153 363 D CA -0.694 53.467 54.000 0.268 0.000 1.038 363 D CB 0.594 41.579 40.800 0.310 0.000 1.120 363 D HN 0.499 nan 8.370 nan 0.000 0.564 364 K N -0.702 119.735 120.400 0.062 0.000 2.211 364 K HA -0.044 4.278 4.320 0.003 0.000 0.203 364 K C 1.806 178.357 176.600 -0.082 0.000 1.050 364 K CA 1.011 57.246 56.287 -0.088 0.000 0.945 364 K CB -0.497 31.983 32.500 -0.032 0.000 0.732 364 K HN 0.540 nan 8.250 nan 0.000 0.451 365 T N 0.990 115.503 114.554 -0.068 0.000 2.851 365 T HA -0.052 4.300 4.350 0.003 0.000 0.262 365 T C 1.632 176.213 174.700 -0.200 0.000 1.043 365 T CA 1.027 63.004 62.100 -0.205 0.000 1.140 365 T CB 0.047 68.615 68.868 -0.499 0.000 0.872 365 T HN 0.355 nan 8.240 nan 0.000 0.446 366 E N 0.833 120.976 120.200 -0.096 0.000 2.072 366 E HA -0.049 4.302 4.350 0.003 0.000 0.191 366 E C 2.145 178.748 176.600 0.005 0.000 0.985 366 E CA 0.659 57.067 56.400 0.013 0.000 0.801 366 E CB -0.244 29.546 29.700 0.151 0.000 0.750 366 E HN 0.231 nan 8.360 nan 0.000 0.452 367 L N 0.935 122.130 121.223 -0.047 0.000 2.012 367 L HA -0.078 4.263 4.340 0.003 0.000 0.210 367 L C 2.226 179.047 176.870 -0.081 0.000 1.073 367 L CA 2.264 57.035 54.840 -0.116 0.000 0.748 367 L CB -0.789 41.035 42.059 -0.392 0.000 0.891 367 L HN 0.103 nan 8.230 nan 0.000 0.431 368 G N -1.384 107.388 108.800 -0.048 0.000 2.422 368 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 368 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 368 G C 1.525 176.501 174.900 0.128 0.000 1.146 368 G CA 0.982 46.131 45.100 0.083 0.000 0.769 368 G HN 0.552 nan 8.290 nan 0.000 0.547 369 C N 0.083 119.418 119.300 0.059 0.000 2.457 369 C HA 0.175 4.636 4.460 0.003 0.000 0.278 369 C C 2.866 177.924 174.990 0.113 0.000 1.309 369 C CA 0.250 59.322 59.018 0.091 0.000 1.735 369 C CB -0.939 26.851 27.740 0.084 0.000 1.992 369 C HN 0.421 nan 8.230 nan 0.000 0.493 370 L N 0.257 121.528 121.223 0.080 0.000 2.093 370 L HA -0.111 4.230 4.340 0.003 0.000 0.208 370 L C 2.829 179.722 176.870 0.039 0.000 1.085 370 L CA 1.369 56.246 54.840 0.062 0.000 0.755 370 L CB -0.586 41.485 42.059 0.020 0.000 0.904 370 L HN 0.340 nan 8.230 nan 0.000 0.435 371 R N -0.118 120.399 120.500 0.029 0.000 2.115 371 R HA -0.084 4.258 4.340 0.003 0.000 0.230 371 R C 2.407 178.823 176.300 0.195 0.000 1.111 371 R CA 1.182 57.283 56.100 0.002 0.000 0.976 371 R CB -0.370 29.816 30.300 -0.189 0.000 0.870 371 R HN 0.326 nan 8.270 nan 0.000 0.445 372 A N 1.140 124.097 122.820 0.229 0.000 1.930 372 A HA -0.088 4.233 4.320 0.003 0.000 0.217 372 A C 2.096 179.672 177.584 -0.013 0.000 1.175 372 A CA 0.962 53.024 52.037 0.042 0.000 0.627 372 A CB -0.347 18.675 19.000 0.036 0.000 0.815 372 A HN 0.154 nan 8.150 nan 0.000 0.443 373 I N -0.410 120.206 120.570 0.076 0.000 2.226 373 I HA -0.212 3.959 4.170 0.003 0.000 0.245 373 I C 2.289 178.443 176.117 0.061 0.000 1.100 373 I CA 1.092 62.438 61.300 0.077 0.000 1.374 373 I CB -0.237 37.833 38.000 0.116 0.000 1.057 373 I HN 0.151 nan 8.210 nan 0.000 0.413 374 V N 0.692 120.626 119.914 0.034 0.000 2.427 374 V HA -0.258 3.863 4.120 0.003 0.000 0.248 374 V C 2.348 178.447 176.094 0.009 0.000 1.051 374 V CA 1.547 63.853 62.300 0.011 0.000 1.048 374 V CB -0.528 31.273 31.823 -0.036 0.000 0.666 374 V HN 0.372 nan 8.190 nan 0.000 0.456 375 L N -0.296 120.907 121.223 -0.033 0.000 1.994 375 L HA -0.040 4.302 4.340 0.003 0.000 0.208 375 L C 1.268 178.106 176.870 -0.053 0.000 1.071 375 L CA 1.914 56.693 54.840 -0.101 0.000 0.745 375 L CB -0.641 41.238 42.059 -0.301 0.000 0.892 375 L HN 0.263 nan 8.230 nan 0.000 0.431 376 F N 1.406 121.422 119.950 0.111 0.000 2.666 376 F HA 0.259 4.787 4.527 0.002 0.000 0.362 376 F C 0.593 176.416 175.800 0.039 0.000 1.190 376 F CA -0.876 57.170 58.000 0.077 0.000 1.328 376 F CB -1.580 37.439 39.000 0.032 0.000 1.682 376 F HN 0.150 nan 8.300 nan 0.000 0.623 377 N N 3.833 122.653 118.700 0.199 0.000 2.437 377 N HA 0.168 4.909 4.740 0.003 0.000 0.243 377 N C -1.640 173.942 175.510 0.120 0.000 1.041 377 N CA -2.260 50.867 53.050 0.129 0.000 0.940 377 N CB 1.344 39.887 38.487 0.093 0.000 1.133 377 N HN 0.042 nan 8.380 nan 0.000 0.506 378 P HA 0.033 nan 4.420 nan 0.000 0.237 378 P C -0.185 177.150 177.300 0.059 0.000 1.178 378 P CA 0.568 63.711 63.100 0.071 0.000 0.766 378 P CB 0.590 32.321 31.700 0.051 0.000 0.876 379 D N -0.385 120.051 120.400 0.060 0.000 2.355 379 D HA 0.017 4.659 4.640 0.003 0.000 0.218 379 D C 0.454 176.784 176.300 0.050 0.000 1.004 379 D CA 0.456 54.485 54.000 0.049 0.000 0.880 379 D CB -0.251 40.575 40.800 0.044 0.000 0.911 379 D HN 0.097 nan 8.370 nan 0.000 0.528 380 S N 1.946 117.682 115.700 0.061 0.000 2.537 380 S HA 0.036 4.508 4.470 0.003 0.000 0.286 380 S C 0.611 175.244 174.600 0.055 0.000 1.299 380 S CA -0.367 57.871 58.200 0.064 0.000 1.067 380 S CB 0.729 63.978 63.200 0.082 0.000 0.864 380 S HN 0.175 nan 8.310 nan 0.000 0.494 381 K N 1.468 121.898 120.400 0.050 0.000 2.270 381 K HA 0.458 4.779 4.320 0.003 0.000 0.276 381 K C 1.013 177.640 176.600 0.044 0.000 1.023 381 K CA 0.037 56.349 56.287 0.041 0.000 0.955 381 K CB 0.310 32.831 32.500 0.036 0.000 0.975 381 K HN 0.822 nan 8.250 nan 0.000 0.471 382 G N 1.660 110.482 108.800 0.036 0.000 2.232 382 G HA2 -0.240 3.721 3.960 0.003 0.000 0.226 382 G HA3 -0.240 3.721 3.960 0.003 0.000 0.226 382 G C 0.088 175.007 174.900 0.032 0.000 0.996 382 G CA -0.242 44.879 45.100 0.035 0.000 0.626 382 G HN 0.519 nan 8.290 nan 0.000 0.509 383 L N 2.583 123.828 121.223 0.036 0.000 2.584 383 L HA 0.208 4.550 4.340 0.003 0.000 0.272 383 L C 2.081 178.961 176.870 0.017 0.000 1.195 383 L CA 0.588 55.446 54.840 0.031 0.000 0.920 383 L CB 0.912 42.993 42.059 0.037 0.000 1.173 383 L HN 0.477 nan 8.230 nan 0.000 0.489 384 S N 1.660 117.366 115.700 0.009 0.000 2.653 384 S HA -0.067 4.405 4.470 0.003 0.000 0.233 384 S C 0.630 175.226 174.600 -0.006 0.000 0.970 384 S CA 0.353 58.553 58.200 0.001 0.000 0.947 384 S CB -0.311 62.887 63.200 -0.004 0.000 0.771 384 S HN 0.814 nan 8.310 nan 0.000 0.538 385 N N 0.233 118.930 118.700 -0.005 0.000 3.506 385 N HA 0.250 4.992 4.740 0.003 0.000 0.174 385 N C -2.823 172.679 175.510 -0.012 0.000 1.488 385 N CA -0.941 52.101 53.050 -0.013 0.000 0.834 385 N CB 0.532 39.002 38.487 -0.027 0.000 1.677 385 N HN -0.136 nan 8.380 nan 0.000 0.654 386 P HA -0.114 nan 4.420 nan 0.000 0.214 386 P C 1.246 178.540 177.300 -0.010 0.000 1.163 386 P CA 2.047 65.150 63.100 0.006 0.000 0.889 386 P CB 0.232 31.940 31.700 0.014 0.000 0.790 387 A N 0.033 122.843 122.820 -0.016 0.000 1.958 387 A HA -0.317 4.004 4.320 0.003 0.000 0.221 387 A C 2.327 179.878 177.584 -0.056 0.000 1.178 387 A CA 2.334 54.355 52.037 -0.028 0.000 0.642 387 A CB -1.383 17.602 19.000 -0.025 0.000 0.816 387 A HN 0.379 nan 8.150 nan 0.000 0.453 388 E N -0.564 119.595 120.200 -0.068 0.000 2.046 388 E HA -0.101 4.250 4.350 0.003 0.000 0.190 388 E C 1.727 178.234 176.600 -0.155 0.000 0.982 388 E CA 1.350 57.683 56.400 -0.111 0.000 0.800 388 E CB -0.259 29.378 29.700 -0.105 0.000 0.756 388 E HN 0.232 nan 8.360 nan 0.000 0.449 389 V N 1.257 121.106 119.914 -0.109 0.000 2.427 389 V HA -0.210 3.911 4.120 0.003 0.000 0.248 389 V C 2.423 178.452 176.094 -0.109 0.000 1.051 389 V CA 2.074 64.307 62.300 -0.111 0.000 1.048 389 V CB -0.516 31.327 31.823 0.033 0.000 0.666 389 V HN 0.372 nan 8.190 nan 0.000 0.456 390 E N 1.100 121.263 120.200 -0.062 0.000 2.110 390 E HA -0.187 4.165 4.350 0.003 0.000 0.193 390 E C 2.076 178.622 176.600 -0.089 0.000 0.988 390 E CA 1.805 58.179 56.400 -0.044 0.000 0.804 390 E CB -0.455 29.237 29.700 -0.013 0.000 0.745 390 E HN 0.513 nan 8.360 nan 0.000 0.458 391 A N 0.429 123.177 122.820 -0.120 0.000 1.969 391 A HA -0.058 4.263 4.320 0.003 0.000 0.218 391 A C 2.309 179.771 177.584 -0.203 0.000 1.169 391 A CA 1.202 53.159 52.037 -0.134 0.000 0.635 391 A CB -0.581 18.336 19.000 -0.139 0.000 0.810 391 A HN 0.341 nan 8.150 nan 0.000 0.445 392 L N -1.113 119.917 121.223 -0.323 0.000 2.027 392 L HA -0.173 4.168 4.340 0.003 0.000 0.206 392 L C 2.783 179.478 176.870 -0.292 0.000 1.074 392 L CA 1.788 56.335 54.840 -0.488 0.000 0.745 392 L CB -0.559 40.815 42.059 -1.142 0.000 0.898 392 L HN 0.482 nan 8.230 nan 0.000 0.433 393 R N 0.743 121.120 120.500 -0.205 0.000 2.096 393 R HA -0.215 4.126 4.340 0.003 0.000 0.240 393 R C 2.094 178.118 176.300 -0.460 0.000 1.139 393 R CA 1.981 57.964 56.100 -0.195 0.000 0.952 393 R CB -0.140 30.045 30.300 -0.191 0.000 0.854 393 R HN 0.428 nan 8.270 nan 0.000 0.436 394 E N 0.044 120.054 120.200 -0.317 0.000 2.204 394 E HA -0.183 4.169 4.350 0.003 0.000 0.194 394 E C 1.953 178.550 176.600 -0.004 0.000 0.989 394 E CA 1.058 57.383 56.400 -0.126 0.000 0.824 394 E CB 0.036 29.769 29.700 0.055 0.000 0.756 394 E HN 0.384 nan 8.360 nan 0.000 0.477 395 K N 0.510 120.880 120.400 -0.051 0.000 2.148 395 K HA -0.081 4.240 4.320 0.003 0.000 0.204 395 K C 2.103 178.733 176.600 0.050 0.000 1.050 395 K CA 0.787 57.074 56.287 -0.000 0.000 0.942 395 K CB 0.125 32.602 32.500 -0.039 0.000 0.724 395 K HN -0.031 nan 8.250 nan 0.000 0.446 396 V N 0.444 120.380 119.914 0.037 0.000 2.379 396 V HA -0.228 3.894 4.120 0.003 0.000 0.245 396 V C 1.864 178.088 176.094 0.216 0.000 1.044 396 V CA 1.464 63.829 62.300 0.108 0.000 1.036 396 V CB -0.565 31.326 31.823 0.115 0.000 0.664 396 V HN 0.198 nan 8.190 nan 0.000 0.453 397 Y N 1.073 121.496 120.300 0.204 0.000 2.128 397 Y HA -0.243 4.308 4.550 0.002 0.000 0.284 397 Y C 2.621 178.634 175.900 0.188 0.000 1.154 397 Y CA 1.076 59.368 58.100 0.319 0.000 1.149 397 Y CB -1.473 37.170 38.460 0.306 0.000 0.976 397 Y HN 0.208 nan 8.280 nan 0.000 0.505 398 A N -0.882 122.094 122.820 0.260 0.000 1.877 398 A HA -0.194 4.128 4.320 0.003 0.000 0.216 398 A C 2.578 180.182 177.584 0.033 0.000 1.186 398 A CA 2.165 54.253 52.037 0.086 0.000 0.620 398 A CB -1.115 17.930 19.000 0.075 0.000 0.822 398 A HN 0.394 nan 8.150 nan 0.000 0.443 399 S N -0.858 114.891 115.700 0.083 0.000 2.368 399 S HA -0.104 4.368 4.470 0.003 0.000 0.224 399 S C 1.865 176.533 174.600 0.114 0.000 1.029 399 S CA 1.382 59.632 58.200 0.082 0.000 0.988 399 S CB -0.348 62.903 63.200 0.086 0.000 0.838 399 S HN 0.478 nan 8.310 nan 0.000 0.462 400 L N 2.019 123.337 121.223 0.158 0.000 2.056 400 L HA 0.022 4.363 4.340 0.003 0.000 0.207 400 L C 2.233 179.178 176.870 0.126 0.000 1.078 400 L CA 1.901 56.882 54.840 0.235 0.000 0.749 400 L CB -0.724 41.571 42.059 0.392 0.000 0.901 400 L HN 0.322 nan 8.230 nan 0.000 0.433 401 E N -0.506 119.505 120.200 -0.315 0.000 2.085 401 E HA -0.253 4.098 4.350 0.003 0.000 0.194 401 E C 2.053 178.511 176.600 -0.236 0.000 0.994 401 E CA 1.235 57.159 56.400 -0.794 0.000 0.801 401 E CB -0.164 28.722 29.700 -1.356 0.000 0.743 401 E HN 0.597 nan 8.360 nan 0.000 0.453 402 A N 0.372 123.130 122.820 -0.103 0.000 1.902 402 A HA -0.209 4.113 4.320 0.003 0.000 0.217 402 A C 2.076 179.706 177.584 0.077 0.000 1.181 402 A CA 1.519 53.550 52.037 -0.011 0.000 0.623 402 A CB -1.025 17.978 19.000 0.005 0.000 0.818 402 A HN 0.616 nan 8.150 nan 0.000 0.443 403 Y N 0.147 120.461 120.300 0.024 0.000 2.181 403 Y HA -0.292 4.259 4.550 0.002 0.000 0.288 403 Y C 2.482 178.454 175.900 0.119 0.000 1.146 403 Y CA 1.747 59.895 58.100 0.079 0.000 1.164 403 Y CB -0.625 37.891 38.460 0.095 0.000 0.982 403 Y HN 0.378 nan 8.280 nan 0.000 0.515 404 C N 0.847 120.267 119.300 0.201 0.000 2.457 404 C HA -0.100 4.361 4.460 0.003 0.000 0.278 404 C C 2.574 177.613 174.990 0.082 0.000 1.309 404 C CA 0.817 59.959 59.018 0.206 0.000 1.735 404 C CB -0.758 27.173 27.740 0.319 0.000 1.992 404 C HN 0.457 nan 8.230 nan 0.000 0.493 405 K N 0.180 120.603 120.400 0.038 0.000 2.147 405 K HA -0.129 4.193 4.320 0.003 0.000 0.205 405 K C 1.859 178.454 176.600 -0.007 0.000 1.049 405 K CA 1.202 57.500 56.287 0.018 0.000 0.936 405 K CB -0.651 31.851 32.500 0.003 0.000 0.722 405 K HN 0.706 nan 8.250 nan 0.000 0.446 406 H N 0.476 119.467 119.070 -0.132 0.000 2.329 406 H HA 0.017 4.574 4.556 0.002 0.000 0.306 406 H C 1.737 176.902 175.328 -0.272 0.000 1.062 406 H CA 1.342 57.287 56.048 -0.173 0.000 1.364 406 H CB 0.540 30.204 29.762 -0.163 0.000 1.409 406 H HN -0.108 nan 8.280 nan 0.000 0.519 407 K N 0.111 120.186 120.400 -0.541 0.000 2.155 407 K HA -0.070 4.252 4.320 0.003 0.000 0.203 407 K C -0.144 175.964 176.600 -0.820 0.000 1.052 407 K CA 0.831 56.630 56.287 -0.813 0.000 0.948 407 K CB 0.058 31.860 32.500 -1.164 0.000 0.728 407 K HN 0.231 nan 8.250 nan 0.000 0.448 408 Y N -0.335 119.848 120.300 -0.194 0.000 2.726 408 Y HA 0.288 4.840 4.550 0.003 0.000 0.367 408 Y C -2.095 173.761 175.900 -0.074 0.000 1.038 408 Y CA -2.698 55.341 58.100 -0.102 0.000 1.174 408 Y CB 1.034 39.468 38.460 -0.043 0.000 1.265 408 Y HN 0.089 nan 8.280 nan 0.000 0.622 409 P HA -0.173 nan 4.420 nan 0.000 0.217 409 P C 1.150 178.466 177.300 0.027 0.000 1.150 409 P CA 1.542 64.637 63.100 -0.008 0.000 0.832 409 P CB 0.290 31.954 31.700 -0.060 0.000 0.787 410 E N 0.835 121.059 120.200 0.041 0.000 2.273 410 E HA -0.216 4.135 4.350 0.003 0.000 0.198 410 E C 0.494 177.122 176.600 0.046 0.000 1.002 410 E CA 0.783 57.208 56.400 0.042 0.000 0.828 410 E CB -0.807 28.926 29.700 0.056 0.000 0.747 410 E HN 0.451 nan 8.360 nan 0.000 0.491 411 Q N -0.424 119.416 119.800 0.067 0.000 2.786 411 Q HA 0.278 4.620 4.340 0.003 0.000 0.240 411 Q C -2.381 173.658 176.000 0.064 0.000 0.928 411 Q CA -1.919 53.913 55.803 0.048 0.000 0.721 411 Q CB 1.548 30.297 28.738 0.018 0.000 1.318 411 Q HN -0.097 nan 8.270 nan 0.000 0.474 412 P HA -0.115 nan 4.420 nan 0.000 0.225 412 P C 0.721 178.069 177.300 0.079 0.000 1.148 412 P CA 1.226 64.363 63.100 0.062 0.000 0.779 412 P CB 0.222 31.947 31.700 0.042 0.000 0.780 413 G N -0.300 108.538 108.800 0.064 0.000 3.284 413 G HA2 0.007 3.968 3.960 0.003 0.000 0.236 413 G HA3 0.007 3.968 3.960 0.003 0.000 0.236 413 G C 1.579 176.523 174.900 0.072 0.000 1.158 413 G CA -0.297 44.843 45.100 0.065 0.000 0.774 413 G HN 0.178 nan 8.290 nan 0.000 0.545 414 R N -0.441 120.114 120.500 0.091 0.000 2.081 414 R HA -0.082 4.260 4.340 0.003 0.000 0.235 414 R C 2.007 178.401 176.300 0.158 0.000 1.131 414 R CA 1.082 57.230 56.100 0.080 0.000 0.960 414 R CB -0.345 29.991 30.300 0.060 0.000 0.856 414 R HN 0.298 nan 8.270 nan 0.000 0.436 415 F N 1.215 121.196 119.950 0.051 0.000 2.065 415 F HA -0.239 4.290 4.527 0.003 0.000 0.298 415 F C 2.095 177.908 175.800 0.023 0.000 1.112 415 F CA 1.681 59.716 58.000 0.059 0.000 1.212 415 F CB -0.862 38.174 39.000 0.060 0.000 0.975 415 F HN 0.115 nan 8.300 nan 0.000 0.476 416 A N -0.121 122.677 122.820 -0.036 0.000 1.908 416 A HA -0.252 4.069 4.320 0.003 0.000 0.218 416 A C 2.360 179.860 177.584 -0.139 0.000 1.181 416 A CA 1.893 53.824 52.037 -0.177 0.000 0.627 416 A CB -0.906 18.054 19.000 -0.066 0.000 0.818 416 A HN 0.480 nan 8.150 nan 0.000 0.445 417 K N -0.511 119.852 120.400 -0.062 0.000 2.097 417 K HA -0.085 4.237 4.320 0.003 0.000 0.206 417 K C 1.859 178.421 176.600 -0.064 0.000 1.049 417 K CA 1.298 57.552 56.287 -0.054 0.000 0.933 417 K CB -0.274 32.206 32.500 -0.034 0.000 0.717 417 K HN 0.519 nan 8.250 nan 0.000 0.442 418 L N 0.598 121.787 121.223 -0.057 0.000 2.023 418 L HA -0.170 4.172 4.340 0.003 0.000 0.205 418 L C 2.294 179.109 176.870 -0.092 0.000 1.073 418 L CA 0.971 55.787 54.840 -0.040 0.000 0.745 418 L CB -0.368 41.714 42.059 0.037 0.000 0.900 418 L HN 0.184 nan 8.230 nan 0.000 0.435 419 L N -0.684 120.418 121.223 -0.202 0.000 2.187 419 L HA -0.218 4.124 4.340 0.003 0.000 0.213 419 L C 1.975 178.761 176.870 -0.140 0.000 1.100 419 L CA 0.532 55.246 54.840 -0.211 0.000 0.765 419 L CB -0.371 41.445 42.059 -0.405 0.000 0.904 419 L HN 0.263 nan 8.230 nan 0.000 0.437 420 L N -0.378 120.767 121.223 -0.130 0.000 2.650 420 L HA -0.008 4.333 4.340 0.003 0.000 0.235 420 L C 2.098 178.925 176.870 -0.071 0.000 1.149 420 L CA 1.005 55.789 54.840 -0.093 0.000 0.887 420 L CB -0.797 41.211 42.059 -0.085 0.000 1.021 420 L HN 0.108 nan 8.230 nan 0.000 0.441 421 R N -1.441 119.018 120.500 -0.068 0.000 2.280 421 R HA 0.164 4.505 4.340 0.003 0.000 0.195 421 R C 1.625 177.886 176.300 -0.064 0.000 0.935 421 R CA 0.201 56.265 56.100 -0.061 0.000 1.033 421 R CB -0.101 30.168 30.300 -0.053 0.000 0.964 421 R HN 0.211 nan 8.270 nan 0.000 0.489 422 L N 0.576 121.764 121.223 -0.059 0.000 2.156 422 L HA 0.038 4.379 4.340 0.003 0.000 0.208 422 L C -0.796 176.042 176.870 -0.054 0.000 1.095 422 L CA 1.257 56.065 54.840 -0.053 0.000 0.770 422 L CB -1.555 40.485 42.059 -0.031 0.000 0.914 422 L HN 0.005 nan 8.230 nan 0.000 0.439 423 P HA -0.108 nan 4.420 nan 0.000 0.215 423 P C 1.664 178.934 177.300 -0.051 0.000 1.157 423 P CA 1.711 64.783 63.100 -0.046 0.000 0.863 423 P CB 0.060 31.735 31.700 -0.042 0.000 0.787 424 A N -0.543 122.243 122.820 -0.056 0.000 1.902 424 A HA -0.183 4.138 4.320 0.003 0.000 0.217 424 A C 2.136 179.674 177.584 -0.076 0.000 1.181 424 A CA 1.438 53.439 52.037 -0.060 0.000 0.623 424 A CB -1.695 17.268 19.000 -0.061 0.000 0.818 424 A HN 0.147 nan 8.150 nan 0.000 0.443 425 L N -0.211 120.957 121.223 -0.092 0.000 2.042 425 L HA -0.162 4.180 4.340 0.003 0.000 0.210 425 L C 2.402 179.203 176.870 -0.114 0.000 1.076 425 L CA 2.600 57.367 54.840 -0.123 0.000 0.749 425 L CB -0.612 41.369 42.059 -0.131 0.000 0.893 425 L HN 0.430 nan 8.230 nan 0.000 0.432 426 R N -0.994 119.454 120.500 -0.086 0.000 2.066 426 R HA -0.108 4.233 4.340 0.003 0.000 0.232 426 R C 2.575 178.837 176.300 -0.064 0.000 1.131 426 R CA 1.766 57.822 56.100 -0.074 0.000 0.955 426 R CB -0.908 29.362 30.300 -0.050 0.000 0.851 426 R HN 0.473 nan 8.270 nan 0.000 0.432 427 S N -0.399 115.270 115.700 -0.052 0.000 2.368 427 S HA -0.041 4.431 4.470 0.003 0.000 0.225 427 S C 1.882 176.459 174.600 -0.038 0.000 1.030 427 S CA 1.399 59.575 58.200 -0.039 0.000 0.999 427 S CB -0.239 62.942 63.200 -0.033 0.000 0.844 427 S HN 0.394 nan 8.310 nan 0.000 0.459 428 I N 1.030 121.569 120.570 -0.052 0.000 2.315 428 I HA -0.063 4.108 4.170 0.003 0.000 0.248 428 I C 2.644 178.725 176.117 -0.060 0.000 1.117 428 I CA 1.022 62.293 61.300 -0.049 0.000 1.404 428 I CB -0.806 37.151 38.000 -0.072 0.000 1.071 428 I HN 0.433 nan 8.210 nan 0.000 0.419 429 G N 1.125 109.865 108.800 -0.100 0.000 2.418 429 G HA2 -0.202 3.760 3.960 0.003 0.000 0.217 429 G HA3 -0.202 3.760 3.960 0.003 0.000 0.217 429 G C 1.715 176.557 174.900 -0.098 0.000 1.158 429 G CA 0.486 45.502 45.100 -0.141 0.000 0.771 429 G HN 0.250 nan 8.290 nan 0.000 0.545 430 L N -0.004 121.184 121.223 -0.059 0.000 2.046 430 L HA -0.048 4.294 4.340 0.003 0.000 0.208 430 L C 2.830 179.707 176.870 0.011 0.000 1.077 430 L CA 1.572 56.400 54.840 -0.020 0.000 0.747 430 L CB -0.300 41.749 42.059 -0.018 0.000 0.896 430 L HN 0.220 nan 8.230 nan 0.000 0.432 431 K N -0.563 119.848 120.400 0.019 0.000 2.097 431 K HA -0.177 4.144 4.320 0.003 0.000 0.205 431 K C 2.247 178.944 176.600 0.161 0.000 1.050 431 K CA 1.454 57.781 56.287 0.066 0.000 0.938 431 K CB -0.108 32.440 32.500 0.080 0.000 0.718 431 K HN 0.334 nan 8.250 nan 0.000 0.442 432 C N 0.748 120.107 119.300 0.098 0.000 2.429 432 C HA -0.054 4.408 4.460 0.003 0.000 0.277 432 C C 2.439 177.482 174.990 0.089 0.000 1.262 432 C CA 0.535 59.611 59.018 0.097 0.000 1.733 432 C CB -0.729 27.015 27.740 0.006 0.000 2.010 432 C HN 0.499 nan 8.230 nan 0.000 0.483 433 L N 0.391 121.642 121.223 0.047 0.000 2.201 433 L HA -0.148 4.194 4.340 0.003 0.000 0.212 433 L C 2.606 179.619 176.870 0.239 0.000 1.105 433 L CA 1.354 56.255 54.840 0.102 0.000 0.775 433 L CB -0.680 41.469 42.059 0.149 0.000 0.913 433 L HN 0.494 nan 8.230 nan 0.000 0.440 434 E N -0.522 119.767 120.200 0.150 0.000 2.031 434 E HA -0.235 4.116 4.350 0.003 0.000 0.193 434 E C 2.180 178.769 176.600 -0.018 0.000 0.994 434 E CA 1.091 57.533 56.400 0.071 0.000 0.800 434 E CB 0.060 29.713 29.700 -0.078 0.000 0.752 434 E HN 0.504 nan 8.360 nan 0.000 0.447 435 H N 0.455 119.459 119.070 -0.111 0.000 2.290 435 H HA -0.145 4.412 4.556 0.003 0.000 0.298 435 H C 2.474 177.468 175.328 -0.556 0.000 1.087 435 H CA 1.539 57.351 56.048 -0.393 0.000 1.291 435 H CB -0.278 29.241 29.762 -0.405 0.000 1.369 435 H HN 0.242 nan 8.280 nan 0.000 0.492 436 L N -0.165 120.998 121.223 -0.099 0.000 2.043 436 L HA -0.225 4.117 4.340 0.003 0.000 0.212 436 L C 2.564 179.445 176.870 0.019 0.000 1.075 436 L CA 1.171 56.024 54.840 0.021 0.000 0.752 436 L CB -0.518 41.563 42.059 0.037 0.000 0.891 436 L HN 0.125 nan 8.230 nan 0.000 0.432 437 F N -1.240 118.762 119.950 0.087 0.000 2.269 437 F HA -0.248 4.281 4.527 0.003 0.000 0.301 437 F C 2.224 178.100 175.800 0.126 0.000 1.082 437 F CA 1.318 59.380 58.000 0.102 0.000 1.360 437 F CB -0.474 38.577 39.000 0.084 0.000 1.041 437 F HN -0.012 nan 8.300 nan 0.000 0.512 438 F N -0.971 119.023 119.950 0.073 0.000 2.234 438 F HA -0.081 4.447 4.527 0.002 0.000 0.296 438 F C 1.955 177.829 175.800 0.123 0.000 1.089 438 F CA 0.919 58.932 58.000 0.021 0.000 1.343 438 F CB -0.616 38.310 39.000 -0.122 0.000 1.040 438 F HN -0.166 nan 8.300 nan 0.000 0.498 439 F N 1.004 121.021 119.950 0.111 0.000 2.216 439 F HA -0.107 4.422 4.527 0.002 0.000 0.300 439 F C 2.470 178.242 175.800 -0.047 0.000 1.085 439 F CA 1.312 59.313 58.000 0.003 0.000 1.326 439 F CB -1.204 37.832 39.000 0.060 0.000 1.027 439 F HN 0.025 nan 8.300 nan 0.000 0.497 440 K N 0.075 120.583 120.400 0.180 0.000 2.228 440 K HA -0.108 4.213 4.320 0.003 0.000 0.202 440 K C 2.018 178.649 176.600 0.052 0.000 1.051 440 K CA 0.658 57.004 56.287 0.099 0.000 0.960 440 K CB -0.225 32.332 32.500 0.096 0.000 0.743 440 K HN 0.232 nan 8.250 nan 0.000 0.458 441 L N 1.483 122.716 121.223 0.017 0.000 2.131 441 L HA -0.024 4.317 4.340 0.003 0.000 0.206 441 L C 1.940 178.742 176.870 -0.113 0.000 1.087 441 L CA 1.084 55.903 54.840 -0.035 0.000 0.767 441 L CB -0.112 41.923 42.059 -0.040 0.000 0.917 441 L HN 0.369 nan 8.230 nan 0.000 0.441 442 I N -2.417 118.031 120.570 -0.203 0.000 2.494 442 I HA 0.328 4.499 4.170 0.003 0.000 0.250 442 I C 1.381 177.453 176.117 -0.075 0.000 1.112 442 I CA 0.387 61.581 61.300 -0.177 0.000 1.438 442 I CB -1.835 36.003 38.000 -0.269 0.000 1.111 442 I HN 0.067 nan 8.210 nan 0.000 0.431 443 G N 2.997 111.774 108.800 -0.039 0.000 2.741 443 G HA2 -0.222 3.739 3.960 0.003 0.000 0.344 443 G HA3 -0.222 3.739 3.960 0.003 0.000 0.344 443 G C -0.523 174.360 174.900 -0.028 0.000 0.107 443 G CA 0.736 45.825 45.100 -0.018 0.000 1.228 443 G HN 0.629 nan 8.290 nan 0.000 0.544 444 D N 1.727 122.103 120.400 -0.039 0.000 2.498 444 D HA 0.495 5.137 4.640 0.003 0.000 0.247 444 D C 1.154 177.429 176.300 -0.041 0.000 1.070 444 D CA 0.641 54.619 54.000 -0.037 0.000 0.842 444 D CB 1.134 41.909 40.800 -0.041 0.000 1.361 444 D HN 1.127 nan 8.370 nan 0.000 0.484 445 T N 0.740 115.276 114.554 -0.031 0.000 3.473 445 T HA -0.164 4.187 4.350 0.003 0.000 0.403 445 T C -1.807 172.873 174.700 -0.033 0.000 0.768 445 T CA -0.185 61.897 62.100 -0.029 0.000 2.009 445 T CB -1.981 66.866 68.868 -0.034 0.000 1.715 445 T HN 0.393 nan 8.240 nan 0.000 0.666 446 P HA 0.076 nan 4.420 nan 0.000 0.291 446 P C 0.874 178.161 177.300 -0.021 0.000 1.855 446 P CA 0.477 63.566 63.100 -0.019 0.000 1.607 446 P CB 0.183 31.879 31.700 -0.006 0.000 0.655 447 I N -3.883 116.680 120.570 -0.012 0.000 2.785 447 I HA 0.420 4.592 4.170 0.003 0.000 0.302 447 I C -0.543 175.570 176.117 -0.007 0.000 1.069 447 I CA -1.176 60.116 61.300 -0.014 0.000 1.045 447 I CB 1.280 39.270 38.000 -0.017 0.000 1.236 447 I HN 0.098 nan 8.210 nan 0.000 0.429 448 D N 3.353 123.754 120.400 0.002 0.000 2.515 448 D HA -0.077 4.564 4.640 0.003 0.000 0.230 448 D C 1.631 177.946 176.300 0.026 0.000 1.181 448 D CA 0.940 54.957 54.000 0.028 0.000 0.875 448 D CB 0.883 41.719 40.800 0.059 0.000 1.213 448 D HN 0.829 nan 8.370 nan 0.000 0.478 449 T N -0.786 113.801 114.554 0.056 0.000 2.803 449 T HA -0.241 4.110 4.350 0.003 0.000 0.269 449 T C 1.762 176.515 174.700 0.088 0.000 1.052 449 T CA 0.666 62.798 62.100 0.054 0.000 1.136 449 T CB -0.226 68.672 68.868 0.051 0.000 0.864 449 T HN 0.333 nan 8.240 nan 0.000 0.467 450 F N 1.705 121.575 119.950 -0.132 0.000 2.149 450 F HA 0.256 4.785 4.527 0.002 0.000 0.294 450 F C 1.976 177.567 175.800 -0.349 0.000 1.095 450 F CA -0.055 57.783 58.000 -0.271 0.000 1.276 450 F CB -1.064 37.627 39.000 -0.515 0.000 1.023 450 F HN 0.204 nan 8.300 nan 0.000 0.480 451 L N 0.499 121.572 121.223 -0.251 0.000 2.017 451 L HA -0.203 4.139 4.340 0.003 0.000 0.208 451 L C 2.411 179.088 176.870 -0.322 0.000 1.073 451 L CA 2.208 56.783 54.840 -0.441 0.000 0.745 451 L CB -1.125 40.772 42.059 -0.269 0.000 0.894 451 L HN 0.252 nan 8.230 nan 0.000 0.432 452 M N -0.218 119.294 119.600 -0.147 0.000 2.108 452 M HA -0.253 4.228 4.480 0.003 0.000 0.261 452 M C 2.216 178.468 176.300 -0.080 0.000 1.066 452 M CA 2.137 57.382 55.300 -0.092 0.000 1.107 452 M CB -0.555 32.028 32.600 -0.029 0.000 1.356 452 M HN 0.494 nan 8.290 nan 0.000 0.406 453 E N -0.315 119.861 120.200 -0.041 0.000 2.058 453 E HA -0.215 4.136 4.350 0.003 0.000 0.194 453 E C 1.578 178.150 176.600 -0.045 0.000 0.997 453 E CA 1.545 57.947 56.400 0.003 0.000 0.801 453 E CB -0.186 29.569 29.700 0.093 0.000 0.746 453 E HN 0.594 nan 8.360 nan 0.000 0.450 454 M N 0.601 120.083 119.600 -0.197 0.000 2.691 454 M HA 0.031 4.513 4.480 0.003 0.000 0.227 454 M C 1.148 177.334 176.300 -0.190 0.000 1.120 454 M CA 0.297 55.442 55.300 -0.258 0.000 1.034 454 M CB 0.327 32.552 32.600 -0.625 0.000 1.675 454 M HN 0.175 nan 8.290 nan 0.000 0.514 455 L N -0.218 120.918 121.223 -0.146 0.000 2.607 455 L HA 0.018 4.360 4.340 0.003 0.000 0.228 455 L C 1.710 178.681 176.870 0.167 0.000 1.123 455 L CA 0.235 55.006 54.840 -0.116 0.000 0.890 455 L CB 0.050 41.963 42.059 -0.243 0.000 1.103 455 L HN 0.209 nan 8.230 nan 0.000 0.468 456 E N 1.013 121.320 120.200 0.178 0.000 2.474 456 E HA 0.082 4.434 4.350 0.003 0.000 0.195 456 E C 0.752 177.499 176.600 0.243 0.000 1.039 456 E CA -0.082 56.455 56.400 0.228 0.000 0.881 456 E CB 0.311 30.088 29.700 0.130 0.000 0.970 456 E HN 0.212 nan 8.360 nan 0.000 0.486 457 A N 2.396 125.385 122.820 0.280 0.000 2.545 457 A HA 0.303 4.624 4.320 0.003 0.000 0.297 457 A C -1.954 175.828 177.584 0.329 0.000 1.340 457 A CA -1.105 51.094 52.037 0.271 0.000 1.016 457 A CB -0.634 18.535 19.000 0.281 0.000 1.122 457 A HN 0.223 nan 8.150 nan 0.000 0.537 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.155 63.100 0.091 0.000 0.800 458 P CB 0.000 31.729 31.700 0.049 0.000 0.726