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 2ajh_1_A DATA FIRST_RESID 228 DATA SEQUENCE EGVEITFNVN DYDNTLTVYT TRPDTFMGCT YLAVAAGHPL AQKAAENNPE DATA SEQUENCE LAAFIDECRN TKVAEAEMAT MEKKGVDTGF KAVHPLTGEE IPVWAANFVL DATA SEQUENCE MEYGTGAVMA VPGHDQRDYE FASKYGLNIK PVILAADGSE PDLSQQALTE DATA SEQUENCE KGVLFNSGEF NGLDHEAAFN AIADKLTAMG VGERKV 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 228 E HA 0.000 nan 4.350 nan 0.000 0.291 228 E C 0.000 176.770 176.600 0.283 0.000 1.382 228 E CA 0.000 56.500 56.400 0.167 0.000 0.976 228 E CB 0.000 29.737 29.700 0.062 0.000 0.812 229 G N 1.076 110.069 108.800 0.321 0.000 2.815 229 G HA2 0.710 4.669 3.960 -0.001 0.000 0.305 229 G HA3 0.710 4.669 3.960 -0.001 0.000 0.305 229 G C -1.352 173.591 174.900 0.072 0.000 1.277 229 G CA -0.259 44.928 45.100 0.144 0.000 0.795 229 G HN 0.486 nan 8.290 nan 0.000 0.528 230 V N 0.368 120.165 119.914 -0.194 0.000 2.841 230 V HA 0.442 4.561 4.120 -0.001 0.000 0.310 230 V C -0.815 175.254 176.094 -0.042 0.000 1.090 230 V CA -0.833 61.397 62.300 -0.117 0.000 0.930 230 V CB 1.923 33.571 31.823 -0.292 0.000 1.014 230 V HN 0.761 nan 8.190 nan 0.000 0.425 231 E N 4.136 124.382 120.200 0.077 0.000 2.249 231 E HA 0.648 4.997 4.350 -0.001 0.000 0.280 231 E C -1.189 175.363 176.600 -0.081 0.000 1.016 231 E CA -0.432 56.014 56.400 0.077 0.000 0.830 231 E CB 2.202 31.967 29.700 0.108 0.000 1.081 231 E HN 0.471 nan 8.360 nan 0.000 0.395 232 I N 1.594 122.106 120.570 -0.097 0.000 2.533 232 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 232 I C -0.463 175.559 176.117 -0.158 0.000 1.056 232 I CA -0.648 60.493 61.300 -0.265 0.000 1.057 232 I CB 2.332 40.026 38.000 -0.509 0.000 1.240 232 I HN 0.323 nan 8.210 nan 0.000 0.423 233 T N 5.788 120.189 114.554 -0.255 0.000 2.779 233 T HA 0.592 4.941 4.350 -0.001 0.000 0.280 233 T C -0.679 173.891 174.700 -0.216 0.000 0.987 233 T CA -0.268 61.780 62.100 -0.087 0.000 0.966 233 T CB 0.524 69.369 68.868 -0.038 0.000 0.933 233 T HN 0.113 nan 8.240 nan 0.000 0.442 234 F N 2.480 122.444 119.950 0.023 0.000 2.450 234 F HA 0.472 4.999 4.527 -0.001 0.000 0.332 234 F C 0.924 176.758 175.800 0.057 0.000 1.093 234 F CA -1.211 56.815 58.000 0.043 0.000 1.003 234 F CB 1.114 40.139 39.000 0.042 0.000 1.151 234 F HN 0.340 nan 8.300 nan 0.000 0.474 235 N N 0.787 119.625 118.700 0.230 0.000 2.515 235 N HA 0.509 5.248 4.740 -0.001 0.000 0.279 235 N C -1.160 174.473 175.510 0.204 0.000 1.164 235 N CA -0.223 52.937 53.050 0.184 0.000 0.982 235 N CB 1.901 40.466 38.487 0.130 0.000 1.170 235 N HN 0.241 nan 8.380 nan 0.000 0.474 236 V N 2.193 122.220 119.914 0.188 0.000 2.482 236 V HA 0.203 4.322 4.120 -0.001 0.000 0.295 236 V C -0.330 175.878 176.094 0.189 0.000 1.026 236 V CA -1.103 61.294 62.300 0.161 0.000 0.856 236 V CB 1.469 33.334 31.823 0.070 0.000 1.001 236 V HN 0.526 nan 8.190 nan 0.000 0.424 237 N N 4.093 122.902 118.700 0.181 0.000 2.357 237 N HA 0.055 4.794 4.740 -0.001 0.000 0.257 237 N C 0.229 175.894 175.510 0.259 0.000 1.250 237 N CA 0.649 53.809 53.050 0.183 0.000 0.862 237 N CB 0.053 38.632 38.487 0.153 0.000 1.066 237 N HN 0.767 nan 8.380 nan 0.000 0.468 238 D N 0.190 120.721 120.400 0.218 0.000 2.800 238 D HA -0.277 4.363 4.640 -0.001 0.000 0.232 238 D C -0.827 175.691 176.300 0.363 0.000 1.137 238 D CA 0.884 55.036 54.000 0.254 0.000 0.718 238 D CB -1.856 39.094 40.800 0.251 0.000 1.084 238 D HN 0.653 nan 8.370 nan 0.000 0.432 239 Y N -0.128 120.212 120.300 0.068 0.000 2.358 239 Y HA 0.258 4.807 4.550 -0.001 0.000 0.324 239 Y C 0.148 176.023 175.900 -0.042 0.000 1.123 239 Y CA -0.834 57.229 58.100 -0.063 0.000 1.067 239 Y CB 1.298 39.549 38.460 -0.347 0.000 1.230 239 Y HN -0.325 nan 8.280 nan 0.000 0.429 240 D N 2.666 122.773 120.400 -0.488 0.000 2.269 240 D HA -0.095 4.544 4.640 -0.001 0.000 0.208 240 D C 0.303 176.382 176.300 -0.368 0.000 0.963 240 D CA 1.075 54.875 54.000 -0.333 0.000 0.864 240 D CB 0.248 40.894 40.800 -0.257 0.000 0.936 240 D HN 0.466 nan 8.370 nan 0.000 0.505 241 N N 0.132 118.409 118.700 -0.706 0.000 2.476 241 N HA 0.181 4.921 4.740 -0.001 0.000 0.287 241 N C 0.276 175.772 175.510 -0.024 0.000 1.262 241 N CA 0.102 52.938 53.050 -0.358 0.000 0.980 241 N CB 1.275 39.539 38.487 -0.370 0.000 1.163 241 N HN 0.076 nan 8.380 nan 0.000 0.592 242 T N -2.015 112.611 114.554 0.121 0.000 2.919 242 T HA 0.626 4.975 4.350 -0.001 0.000 0.282 242 T C -0.075 174.789 174.700 0.273 0.000 1.020 242 T CA -0.762 61.459 62.100 0.203 0.000 0.994 242 T CB 0.908 69.852 68.868 0.127 0.000 1.180 242 T HN 0.228 nan 8.240 nan 0.000 0.566 243 L N 0.647 122.011 121.223 0.235 0.000 2.346 243 L HA 0.600 4.939 4.340 -0.001 0.000 0.276 243 L C -0.465 176.552 176.870 0.245 0.000 1.006 243 L CA -0.712 54.246 54.840 0.197 0.000 0.817 243 L CB 2.337 44.433 42.059 0.061 0.000 1.272 243 L HN 0.863 nan 8.230 nan 0.000 0.421 244 T N 2.426 117.103 114.554 0.205 0.000 2.841 244 T HA 0.618 4.967 4.350 -0.001 0.000 0.283 244 T C -0.626 174.184 174.700 0.183 0.000 1.000 244 T CA -0.387 61.830 62.100 0.195 0.000 0.977 244 T CB 2.246 71.194 68.868 0.135 0.000 0.979 244 T HN 0.172 nan 8.240 nan 0.000 0.446 245 V N 2.817 122.855 119.914 0.208 0.000 2.823 245 V HA 0.508 4.627 4.120 -0.001 0.000 0.312 245 V C -1.349 174.853 176.094 0.179 0.000 1.072 245 V CA -1.020 61.388 62.300 0.180 0.000 0.937 245 V CB 2.083 34.028 31.823 0.202 0.000 1.013 245 V HN 0.837 nan 8.190 nan 0.000 0.430 246 Y N 2.084 122.411 120.300 0.044 0.000 2.360 246 Y HA 0.722 5.271 4.550 -0.001 0.000 0.337 246 Y C 0.084 175.998 175.900 0.023 0.000 1.039 246 Y CA -0.052 58.063 58.100 0.024 0.000 1.109 246 Y CB 1.863 40.346 38.460 0.038 0.000 1.201 246 Y HN 0.721 nan 8.280 nan 0.000 0.458 247 T N 2.231 116.334 114.554 -0.750 0.000 2.868 247 T HA 0.327 4.676 4.350 -0.001 0.000 0.306 247 T C 0.090 174.371 174.700 -0.698 0.000 1.224 247 T CA -0.005 61.754 62.100 -0.569 0.000 1.012 247 T CB 1.129 69.846 68.868 -0.251 0.000 1.221 247 T HN 0.707 nan 8.240 nan 0.000 0.499 248 T N 0.484 114.840 114.554 -0.331 0.000 3.092 248 T HA 0.357 4.706 4.350 -0.001 0.000 0.258 248 T C 0.448 175.209 174.700 0.102 0.000 1.031 248 T CA -0.421 61.634 62.100 -0.076 0.000 0.925 248 T CB 0.064 68.956 68.868 0.040 0.000 1.036 248 T HN 0.416 nan 8.240 nan 0.000 0.544 249 R N 1.542 122.021 120.500 -0.035 0.000 2.738 249 R HA 0.266 4.605 4.340 -0.001 0.000 0.280 249 R C -2.395 173.831 176.300 -0.122 0.000 1.456 249 R CA -1.569 54.546 56.100 0.025 0.000 1.612 249 R CB 0.795 31.143 30.300 0.081 0.000 1.286 249 R HN 0.229 nan 8.270 nan 0.000 0.660 250 P HA -0.191 nan 4.420 nan 0.000 0.221 250 P C 0.692 177.837 177.300 -0.258 0.000 1.145 250 P CA 1.242 64.087 63.100 -0.425 0.000 0.795 250 P CB 0.234 31.473 31.700 -0.769 0.000 0.775 251 D N -0.039 120.243 120.400 -0.196 0.000 2.218 251 D HA -0.126 4.513 4.640 -0.001 0.000 0.204 251 D C 1.351 177.636 176.300 -0.024 0.000 0.976 251 D CA 1.747 55.690 54.000 -0.094 0.000 0.853 251 D CB -1.293 39.540 40.800 0.055 0.000 0.939 251 D HN 0.257 nan 8.370 nan 0.000 0.481 252 T N -3.088 111.480 114.554 0.023 0.000 3.129 252 T HA 0.008 4.357 4.350 -0.001 0.000 0.251 252 T C 1.519 176.273 174.700 0.090 0.000 1.117 252 T CA -0.485 61.638 62.100 0.037 0.000 1.034 252 T CB -0.782 68.122 68.868 0.060 0.000 0.968 252 T HN -0.024 nan 8.240 nan 0.000 0.526 253 F N 2.332 122.244 119.950 -0.064 0.000 2.287 253 F HA 0.004 4.530 4.527 -0.000 0.000 0.301 253 F C 1.738 177.634 175.800 0.160 0.000 1.069 253 F CA 0.738 58.735 58.000 -0.006 0.000 1.372 253 F CB -0.379 38.558 39.000 -0.106 0.000 1.056 253 F HN 0.120 nan 8.300 nan 0.000 0.523 254 M N -0.716 118.865 119.600 -0.032 0.000 2.562 254 M HA 0.108 4.588 4.480 -0.001 0.000 0.257 254 M C 2.246 178.477 176.300 -0.115 0.000 1.099 254 M CA 0.962 56.203 55.300 -0.098 0.000 1.099 254 M CB -1.860 30.730 32.600 -0.017 0.000 1.427 254 M HN 0.198 nan 8.290 nan 0.000 0.489 255 G N -1.028 107.745 108.800 -0.044 0.000 3.042 255 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.212 255 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.212 255 G C 0.350 175.247 174.900 -0.005 0.000 1.166 255 G CA -0.255 44.846 45.100 0.003 0.000 0.767 255 G HN 0.476 nan 8.290 nan 0.000 0.546 256 C N 2.909 122.180 119.300 -0.049 0.000 2.663 256 C HA 0.445 4.904 4.460 -0.001 0.000 0.398 256 C C 1.946 176.930 174.990 -0.010 0.000 1.356 256 C CA 0.654 59.637 59.018 -0.058 0.000 1.629 256 C CB -0.642 27.023 27.740 -0.125 0.000 2.402 256 C HN 0.406 nan 8.230 nan 0.000 0.598 257 T N 2.273 116.812 114.554 -0.025 0.000 3.044 257 T HA 0.304 4.653 4.350 -0.001 0.000 0.260 257 T C -0.182 174.643 174.700 0.208 0.000 1.019 257 T CA 0.107 62.259 62.100 0.087 0.000 0.921 257 T CB -0.166 68.781 68.868 0.131 0.000 1.053 257 T HN 1.015 nan 8.240 nan 0.000 0.533 258 Y N -0.920 119.382 120.300 0.004 0.000 2.774 258 Y HA 0.667 5.217 4.550 -0.001 0.000 0.346 258 Y C -2.420 173.449 175.900 -0.052 0.000 1.222 258 Y CA -2.044 56.056 58.100 0.000 0.000 1.088 258 Y CB 0.737 39.206 38.460 0.015 0.000 1.354 258 Y HN -0.042 nan 8.280 nan 0.000 0.455 259 L N 2.345 123.605 121.223 0.062 0.000 2.342 259 L HA 0.968 5.307 4.340 -0.001 0.000 0.271 259 L C -0.506 176.410 176.870 0.076 0.000 1.008 259 L CA -1.341 53.425 54.840 -0.122 0.000 0.818 259 L CB 2.097 43.968 42.059 -0.313 0.000 1.296 259 L HN 0.935 nan 8.230 nan 0.000 0.427 260 A N 2.385 125.178 122.820 -0.045 0.000 2.330 260 A HA 0.754 5.073 4.320 -0.001 0.000 0.313 260 A C -0.703 176.775 177.584 -0.177 0.000 1.124 260 A CA -0.562 51.435 52.037 -0.068 0.000 0.774 260 A CB 1.600 20.501 19.000 -0.164 0.000 1.198 260 A HN 0.507 nan 8.150 nan 0.000 0.465 261 V N 0.229 120.033 119.914 -0.184 0.000 2.715 261 V HA 0.916 5.035 4.120 -0.001 0.000 0.310 261 V C 0.480 176.498 176.094 -0.127 0.000 1.054 261 V CA -0.507 61.654 62.300 -0.232 0.000 0.928 261 V CB 1.108 32.685 31.823 -0.410 0.000 1.007 261 V HN 1.711 nan 8.190 nan 0.000 0.437 262 A N 2.953 125.741 122.820 -0.053 0.000 2.483 262 A HA 0.627 4.947 4.320 -0.001 0.000 0.238 262 A C 1.689 179.324 177.584 0.085 0.000 1.070 262 A CA 0.330 52.377 52.037 0.017 0.000 0.770 262 A CB 0.241 19.276 19.000 0.058 0.000 1.008 262 A HN 2.154 nan 8.150 nan 0.000 0.497 263 A N 2.292 125.166 122.820 0.091 0.000 1.948 263 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 263 A C 1.999 179.636 177.584 0.088 0.000 1.177 263 A CA 2.201 54.307 52.037 0.115 0.000 0.636 263 A CB -1.008 17.996 19.000 0.006 0.000 0.815 263 A HN 1.589 nan 8.150 nan 0.000 0.449 264 G N -2.075 106.765 108.800 0.065 0.000 3.124 264 G HA2 0.090 4.050 3.960 -0.001 0.000 0.212 264 G HA3 0.090 4.050 3.960 -0.001 0.000 0.212 264 G C 0.481 175.422 174.900 0.067 0.000 1.181 264 G CA 0.028 45.157 45.100 0.050 0.000 0.803 264 G HN 0.666 nan 8.290 nan 0.000 0.529 265 H N 0.832 119.910 119.070 0.014 0.000 2.548 265 H HA 0.185 4.740 4.556 -0.001 0.000 0.331 265 H C -1.564 173.776 175.328 0.020 0.000 1.093 265 H CA -1.717 54.337 56.048 0.010 0.000 1.367 265 H CB 2.267 32.026 29.762 -0.006 0.000 1.455 265 H HN -0.101 nan 8.280 nan 0.000 0.519 266 P HA -0.231 nan 4.420 nan 0.000 0.217 266 P C 1.798 179.192 177.300 0.157 0.000 1.151 266 P CA 0.809 63.880 63.100 -0.048 0.000 0.849 266 P CB 0.265 31.881 31.700 -0.140 0.000 0.787 267 L N -0.481 120.924 121.223 0.304 0.000 2.072 267 L HA -0.004 4.336 4.340 -0.001 0.000 0.205 267 L C 1.988 178.883 176.870 0.041 0.000 1.079 267 L CA 2.306 57.103 54.840 -0.072 0.000 0.752 267 L CB -1.836 39.969 42.059 -0.422 0.000 0.906 267 L HN -0.080 nan 8.230 nan 0.000 0.436 268 A N 0.373 123.275 122.820 0.136 0.000 1.933 268 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 268 A C 2.163 179.824 177.584 0.127 0.000 1.175 268 A CA 1.695 53.801 52.037 0.116 0.000 0.628 268 A CB -0.482 18.590 19.000 0.121 0.000 0.814 268 A HN 0.792 nan 8.150 nan 0.000 0.444 269 Q N -1.343 118.532 119.800 0.126 0.000 2.302 269 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 269 Q C 1.957 178.034 176.000 0.128 0.000 0.936 269 Q CA 1.388 57.254 55.803 0.106 0.000 0.886 269 Q CB -0.540 28.244 28.738 0.075 0.000 0.986 269 Q HN 0.456 nan 8.270 nan 0.000 0.487 270 K N 1.293 121.798 120.400 0.174 0.000 2.152 270 K HA 0.027 4.346 4.320 -0.001 0.000 0.206 270 K C 2.028 178.796 176.600 0.280 0.000 1.048 270 K CA 1.565 57.993 56.287 0.235 0.000 0.933 270 K CB -0.858 31.835 32.500 0.323 0.000 0.721 270 K HN 0.518 nan 8.250 nan 0.000 0.447 271 A N 0.334 123.336 122.820 0.303 0.000 1.984 271 A HA 0.504 4.823 4.320 -0.001 0.000 0.214 271 A C 2.750 180.366 177.584 0.054 0.000 1.173 271 A CA 1.262 53.413 52.037 0.189 0.000 0.673 271 A CB -0.499 18.611 19.000 0.183 0.000 0.830 271 A HN 0.839 nan 8.150 nan 0.000 0.453 272 A N 0.448 123.312 122.820 0.072 0.000 1.997 272 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 272 A C 1.795 179.397 177.584 0.031 0.000 1.172 272 A CA 1.895 53.959 52.037 0.044 0.000 0.645 272 A CB -0.619 18.418 19.000 0.062 0.000 0.813 272 A HN 0.652 nan 8.150 nan 0.000 0.454 273 E N -1.052 119.176 120.200 0.046 0.000 2.130 273 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 273 E C 1.555 178.162 176.600 0.011 0.000 0.998 273 E CA 1.401 57.823 56.400 0.035 0.000 0.806 273 E CB -0.347 29.386 29.700 0.055 0.000 0.738 273 E HN 0.829 nan 8.360 nan 0.000 0.459 274 N N 0.808 119.503 118.700 -0.007 0.000 2.401 274 N HA 0.146 4.885 4.740 -0.001 0.000 0.264 274 N C -0.544 174.934 175.510 -0.053 0.000 1.238 274 N CA -0.101 52.930 53.050 -0.032 0.000 0.889 274 N CB 0.141 38.601 38.487 -0.045 0.000 1.196 274 N HN 0.091 nan 8.380 nan 0.000 0.511 275 N N 0.170 118.845 118.700 -0.042 0.000 2.629 275 N HA 0.244 4.983 4.740 -0.001 0.000 0.277 275 N C -2.633 172.860 175.510 -0.029 0.000 1.188 275 N CA -1.374 51.643 53.050 -0.056 0.000 0.835 275 N CB 2.231 40.663 38.487 -0.091 0.000 1.420 275 N HN -0.084 nan 8.380 nan 0.000 0.542 276 P HA -0.097 nan 4.420 nan 0.000 0.218 276 P C 0.963 178.267 177.300 0.006 0.000 1.152 276 P CA 0.663 63.760 63.100 -0.004 0.000 0.826 276 P CB 0.374 32.070 31.700 -0.006 0.000 0.790 277 E N -0.106 120.086 120.200 -0.012 0.000 2.065 277 E HA -0.206 4.143 4.350 -0.001 0.000 0.201 277 E C 1.900 178.520 176.600 0.034 0.000 1.016 277 E CA 1.108 57.506 56.400 -0.004 0.000 0.818 277 E CB -0.583 29.084 29.700 -0.055 0.000 0.749 277 E HN 0.164 nan 8.360 nan 0.000 0.453 278 L N -0.016 121.206 121.223 -0.002 0.000 2.141 278 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 278 L C 2.465 179.405 176.870 0.117 0.000 1.094 278 L CA 0.949 55.822 54.840 0.056 0.000 0.763 278 L CB -0.308 41.743 42.059 -0.014 0.000 0.908 278 L HN 0.184 nan 8.230 nan 0.000 0.437 279 A N -0.267 122.592 122.820 0.065 0.000 1.902 279 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 279 A C 2.444 180.069 177.584 0.068 0.000 1.181 279 A CA 1.694 53.766 52.037 0.059 0.000 0.623 279 A CB -0.636 18.384 19.000 0.034 0.000 0.818 279 A HN 0.480 nan 8.150 nan 0.000 0.443 280 A N -1.082 121.786 122.820 0.079 0.000 1.855 280 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 280 A C 2.057 179.702 177.584 0.101 0.000 1.191 280 A CA 1.577 53.660 52.037 0.076 0.000 0.613 280 A CB -0.841 18.205 19.000 0.076 0.000 0.829 280 A HN 0.697 nan 8.150 nan 0.000 0.442 281 F N 0.674 120.629 119.950 0.009 0.000 2.120 281 F HA -0.221 4.305 4.527 -0.001 0.000 0.300 281 F C 1.928 177.741 175.800 0.022 0.000 1.095 281 F CA 1.925 59.938 58.000 0.021 0.000 1.249 281 F CB -0.241 38.766 39.000 0.012 0.000 0.995 281 F HN 0.194 nan 8.300 nan 0.000 0.480 282 I N 0.048 120.647 120.570 0.048 0.000 2.315 282 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 282 I C 2.032 178.087 176.117 -0.103 0.000 1.117 282 I CA 1.477 62.748 61.300 -0.048 0.000 1.404 282 I CB -0.514 37.525 38.000 0.065 0.000 1.071 282 I HN 0.147 nan 8.210 nan 0.000 0.419 283 D N 0.500 120.866 120.400 -0.056 0.000 2.123 283 D HA -0.168 4.471 4.640 -0.001 0.000 0.200 283 D C 1.982 178.233 176.300 -0.080 0.000 0.976 283 D CA 1.099 55.069 54.000 -0.050 0.000 0.831 283 D CB -0.129 40.662 40.800 -0.016 0.000 0.974 283 D HN 0.411 nan 8.370 nan 0.000 0.469 284 E N 0.107 120.242 120.200 -0.108 0.000 2.085 284 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 284 E C 2.249 178.747 176.600 -0.170 0.000 0.994 284 E CA 0.866 57.195 56.400 -0.119 0.000 0.801 284 E CB 0.049 29.682 29.700 -0.113 0.000 0.743 284 E HN 0.234 nan 8.360 nan 0.000 0.453 285 C N 0.005 119.127 119.300 -0.296 0.000 2.466 285 C HA -0.067 4.392 4.460 -0.001 0.000 0.278 285 C C 2.965 177.874 174.990 -0.135 0.000 1.288 285 C CA 1.169 60.024 59.018 -0.272 0.000 1.722 285 C CB -1.160 26.327 27.740 -0.423 0.000 2.017 285 C HN 0.523 nan 8.230 nan 0.000 0.488 286 R N 1.154 121.589 120.500 -0.109 0.000 2.261 286 R HA -0.142 4.197 4.340 -0.001 0.000 0.236 286 R C 1.558 177.834 176.300 -0.041 0.000 1.141 286 R CA 2.065 58.130 56.100 -0.058 0.000 1.001 286 R CB -1.263 29.011 30.300 -0.043 0.000 0.866 286 R HN 0.689 nan 8.270 nan 0.000 0.468 287 N N -0.474 118.198 118.700 -0.047 0.000 2.278 287 N HA -0.028 4.712 4.740 -0.001 0.000 0.181 287 N C 0.164 175.662 175.510 -0.020 0.000 1.023 287 N CA 1.320 54.353 53.050 -0.028 0.000 0.862 287 N CB -0.040 38.432 38.487 -0.025 0.000 1.003 287 N HN 0.414 nan 8.380 nan 0.000 0.431 288 T N 2.202 116.739 114.554 -0.028 0.000 2.775 288 T HA 0.198 4.548 4.350 -0.001 0.000 0.281 288 T C 0.500 175.200 174.700 -0.001 0.000 0.908 288 T CA -0.106 61.988 62.100 -0.010 0.000 1.123 288 T CB 0.167 69.029 68.868 -0.010 0.000 0.879 288 T HN 0.209 nan 8.240 nan 0.000 0.547 289 K N 3.681 124.087 120.400 0.010 0.000 2.083 289 K HA 0.396 4.715 4.320 -0.001 0.000 0.246 289 K C 0.300 176.919 176.600 0.032 0.000 1.160 289 K CA -0.551 55.747 56.287 0.019 0.000 1.060 289 K CB -0.874 31.638 32.500 0.020 0.000 1.417 289 K HN 0.659 nan 8.250 nan 0.000 0.329 290 V N 0.988 120.926 119.914 0.039 0.000 2.446 290 V HA 0.484 4.604 4.120 -0.001 0.000 0.276 290 V C 0.828 176.962 176.094 0.067 0.000 1.030 290 V CA -0.877 61.459 62.300 0.059 0.000 1.033 290 V CB 0.146 32.016 31.823 0.078 0.000 0.993 290 V HN 0.782 nan 8.190 nan 0.000 0.477 291 A N 3.659 126.517 122.820 0.063 0.000 2.305 291 A HA 0.530 4.849 4.320 -0.001 0.000 0.322 291 A C 1.083 178.704 177.584 0.063 0.000 1.187 291 A CA -0.554 51.519 52.037 0.060 0.000 0.825 291 A CB 0.738 19.765 19.000 0.046 0.000 1.164 291 A HN 0.806 nan 8.150 nan 0.000 0.498 292 E N 1.860 122.097 120.200 0.061 0.000 2.097 292 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 292 E C 2.138 178.764 176.600 0.043 0.000 1.000 292 E CA 1.797 58.232 56.400 0.059 0.000 0.804 292 E CB -0.181 29.543 29.700 0.041 0.000 0.740 292 E HN 0.814 nan 8.360 nan 0.000 0.454 293 A N 1.071 123.908 122.820 0.029 0.000 2.067 293 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 293 A C 1.639 179.239 177.584 0.026 0.000 1.158 293 A CA 0.900 52.950 52.037 0.021 0.000 0.661 293 A CB -0.060 18.948 19.000 0.013 0.000 0.801 293 A HN 0.015 nan 8.150 nan 0.000 0.452 294 E N -0.802 119.420 120.200 0.036 0.000 2.445 294 E HA 0.142 4.492 4.350 -0.001 0.000 0.189 294 E C 1.314 177.943 176.600 0.048 0.000 1.069 294 E CA 0.149 56.572 56.400 0.039 0.000 0.871 294 E CB -0.005 29.720 29.700 0.041 0.000 0.991 294 E HN 0.699 nan 8.360 nan 0.000 0.481 295 M N -0.592 119.037 119.600 0.049 0.000 2.466 295 M HA 0.098 4.578 4.480 -0.001 0.000 0.265 295 M C 1.884 178.205 176.300 0.035 0.000 1.122 295 M CA 0.406 55.742 55.300 0.060 0.000 1.157 295 M CB 0.177 32.824 32.600 0.077 0.000 1.352 295 M HN 0.008 nan 8.290 nan 0.000 0.464 296 A N -0.648 122.184 122.820 0.020 0.000 2.259 296 A HA -0.077 4.242 4.320 -0.001 0.000 0.212 296 A C 1.928 179.522 177.584 0.017 0.000 1.178 296 A CA 1.491 53.533 52.037 0.008 0.000 0.734 296 A CB -0.648 18.353 19.000 0.003 0.000 0.774 296 A HN 0.396 nan 8.150 nan 0.000 0.481 297 T N -0.541 114.031 114.554 0.029 0.000 3.026 297 T HA 0.248 4.597 4.350 -0.001 0.000 0.245 297 T C 0.837 175.564 174.700 0.045 0.000 1.004 297 T CA 0.481 62.600 62.100 0.032 0.000 1.069 297 T CB -0.185 68.701 68.868 0.030 0.000 1.005 297 T HN 0.658 nan 8.240 nan 0.000 0.472 298 M N 1.599 121.236 119.600 0.062 0.000 2.241 298 M HA 0.559 5.038 4.480 -0.001 0.000 0.335 298 M C -0.026 176.333 176.300 0.099 0.000 1.122 298 M CA -0.577 54.773 55.300 0.082 0.000 1.164 298 M CB 0.336 32.998 32.600 0.104 0.000 1.459 298 M HN -0.223 nan 8.290 nan 0.000 0.461 299 E N 2.470 122.734 120.200 0.107 0.000 2.351 299 E HA 0.118 4.467 4.350 -0.001 0.000 0.266 299 E C -1.118 175.606 176.600 0.207 0.000 1.031 299 E CA 0.357 56.834 56.400 0.128 0.000 0.911 299 E CB 0.437 30.203 29.700 0.111 0.000 0.986 299 E HN 0.570 nan 8.360 nan 0.000 0.446 300 K N 4.343 124.889 120.400 0.244 0.000 2.298 300 K HA 0.293 4.612 4.320 -0.001 0.000 0.280 300 K C -0.230 176.690 176.600 0.533 0.000 1.032 300 K CA -0.218 56.326 56.287 0.428 0.000 0.958 300 K CB 0.853 33.615 32.500 0.437 0.000 0.978 300 K HN 0.410 nan 8.250 nan 0.000 0.472 301 K N 0.920 121.738 120.400 0.695 0.000 2.502 301 K HA 0.591 4.911 4.320 -0.001 0.000 0.257 301 K C -0.566 176.505 176.600 0.784 0.000 0.938 301 K CA -0.954 55.754 56.287 0.703 0.000 0.819 301 K CB 2.460 35.318 32.500 0.596 0.000 1.333 301 K HN 0.839 nan 8.250 nan 0.000 0.434 302 G N 0.050 109.088 108.800 0.397 0.000 2.506 302 G HA2 0.555 4.514 3.960 -0.001 0.000 0.292 302 G HA3 0.555 4.514 3.960 -0.001 0.000 0.292 302 G C -1.859 172.735 174.900 -0.509 0.000 1.425 302 G CA -0.473 44.573 45.100 -0.090 0.000 0.788 302 G HN 0.267 nan 8.290 nan 0.000 0.490 303 V N 0.340 119.876 119.914 -0.630 0.000 2.888 303 V HA 0.436 4.555 4.120 -0.001 0.000 0.309 303 V C -1.124 174.265 176.094 -1.175 0.000 1.114 303 V CA -0.847 60.945 62.300 -0.847 0.000 0.940 303 V CB 2.064 33.450 31.823 -0.729 0.000 1.021 303 V HN 0.842 nan 8.190 nan 0.000 0.426 304 D N 2.352 121.622 120.400 -1.884 0.000 2.371 304 D HA 0.086 4.725 4.640 -0.001 0.000 0.256 304 D C 1.372 177.162 176.300 -0.851 0.000 1.193 304 D CA 0.663 53.545 54.000 -1.863 0.000 0.881 304 D CB 1.916 41.801 40.800 -1.526 0.000 1.143 304 D HN 0.818 nan 8.370 nan 0.000 0.473 305 T N 1.068 115.277 114.554 -0.574 0.000 3.023 305 T HA 0.178 4.528 4.350 -0.001 0.000 0.266 305 T C 1.525 176.025 174.700 -0.333 0.000 1.093 305 T CA 0.896 62.820 62.100 -0.293 0.000 1.129 305 T CB 0.064 68.906 68.868 -0.044 0.000 0.899 305 T HN 0.623 nan 8.240 nan 0.000 0.491 306 G N 0.799 109.391 108.800 -0.348 0.000 2.308 306 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.221 306 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.221 306 G C -0.034 174.693 174.900 -0.287 0.000 1.032 306 G CA -0.240 44.651 45.100 -0.348 0.000 0.623 306 G HN 0.513 nan 8.290 nan 0.000 0.506 307 F N 2.652 122.524 119.950 -0.130 0.000 2.563 307 F HA 0.499 5.025 4.527 -0.001 0.000 0.363 307 F C 1.055 176.817 175.800 -0.063 0.000 1.123 307 F CA 0.176 58.118 58.000 -0.096 0.000 1.307 307 F CB 0.710 39.616 39.000 -0.156 0.000 1.115 307 F HN -0.139 nan 8.300 nan 0.000 0.592 308 K N 2.541 123.056 120.400 0.192 0.000 2.244 308 K HA 0.726 5.045 4.320 -0.001 0.000 0.260 308 K C -0.519 176.158 176.600 0.128 0.000 0.951 308 K CA -0.645 55.719 56.287 0.129 0.000 0.826 308 K CB 1.943 34.506 32.500 0.104 0.000 1.108 308 K HN 0.619 nan 8.250 nan 0.000 0.433 309 A N 2.128 125.007 122.820 0.097 0.000 2.306 309 A HA 0.583 4.902 4.320 -0.001 0.000 0.330 309 A C -0.469 177.221 177.584 0.177 0.000 1.146 309 A CA -0.708 51.397 52.037 0.113 0.000 0.827 309 A CB 0.960 19.963 19.000 0.006 0.000 1.178 309 A HN 0.381 nan 8.150 nan 0.000 0.490 310 V N 3.368 123.427 119.914 0.241 0.000 2.383 310 V HA 0.157 4.277 4.120 -0.001 0.000 0.275 310 V C 0.276 176.593 176.094 0.372 0.000 1.036 310 V CA -0.503 61.948 62.300 0.251 0.000 0.889 310 V CB 0.966 32.901 31.823 0.186 0.000 0.985 310 V HN 0.911 nan 8.190 nan 0.000 0.459 311 H N 9.230 128.447 119.070 0.245 0.000 2.955 311 H HA 0.136 4.691 4.556 -0.001 0.000 0.290 311 H C -1.593 173.825 175.328 0.151 0.000 1.047 311 H CA -1.752 54.444 56.048 0.247 0.000 1.484 311 H CB 1.745 31.555 29.762 0.080 0.000 1.501 311 H HN 0.392 nan 8.280 nan 0.000 0.521 312 P HA -0.147 nan 4.420 nan 0.000 0.216 312 P C 1.619 179.084 177.300 0.274 0.000 1.150 312 P CA 0.938 64.136 63.100 0.163 0.000 0.837 312 P CB 0.480 32.167 31.700 -0.021 0.000 0.786 313 L N -1.668 119.856 121.223 0.501 0.000 2.270 313 L HA 0.014 4.353 4.340 -0.001 0.000 0.210 313 L C 2.519 179.503 176.870 0.190 0.000 1.104 313 L CA 1.299 56.361 54.840 0.369 0.000 0.804 313 L CB -0.944 41.417 42.059 0.504 0.000 0.937 313 L HN 0.038 nan 8.230 nan 0.000 0.450 314 T N -1.589 113.046 114.554 0.136 0.000 3.034 314 T HA 0.181 4.530 4.350 -0.001 0.000 0.248 314 T C 1.386 176.088 174.700 0.002 0.000 1.040 314 T CA 0.913 62.950 62.100 -0.106 0.000 1.107 314 T CB 0.354 68.907 68.868 -0.524 0.000 0.932 314 T HN 0.531 nan 8.240 nan 0.000 0.474 315 G N 0.535 109.392 108.800 0.096 0.000 2.234 315 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.260 315 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.260 315 G C 0.097 175.047 174.900 0.083 0.000 0.987 315 G CA 0.816 45.969 45.100 0.088 0.000 0.625 315 G HN 0.933 nan 8.290 nan 0.000 0.532 316 E N 1.024 121.262 120.200 0.064 0.000 2.319 316 E HA 0.640 4.989 4.350 -0.001 0.000 0.268 316 E C 0.156 176.826 176.600 0.116 0.000 1.050 316 E CA 0.041 56.477 56.400 0.061 0.000 0.878 316 E CB 0.350 30.055 29.700 0.009 0.000 1.066 316 E HN 0.666 nan 8.360 nan 0.000 0.406 317 E N -0.144 120.116 120.200 0.099 0.000 2.354 317 E HA 0.480 4.830 4.350 -0.001 0.000 0.269 317 E C 0.175 176.843 176.600 0.113 0.000 1.036 317 E CA -0.054 56.415 56.400 0.114 0.000 0.876 317 E CB 0.821 30.577 29.700 0.092 0.000 1.009 317 E HN 0.620 nan 8.360 nan 0.000 0.416 318 I N -0.935 119.711 120.570 0.127 0.000 2.647 318 I HA 0.516 4.685 4.170 -0.001 0.000 0.295 318 I C -2.738 173.463 176.117 0.141 0.000 1.078 318 I CA -3.201 58.178 61.300 0.132 0.000 1.048 318 I CB 2.218 40.295 38.000 0.129 0.000 1.239 318 I HN 0.205 nan 8.210 nan 0.000 0.421 319 P HA 0.119 nan 4.420 nan 0.000 0.271 319 P C -0.540 176.930 177.300 0.283 0.000 1.218 319 P CA -0.131 63.115 63.100 0.243 0.000 0.780 319 P CB 1.348 33.273 31.700 0.374 0.000 0.901 320 V N 3.620 123.646 119.914 0.187 0.000 2.370 320 V HA 0.254 4.373 4.120 -0.001 0.000 0.279 320 V C -0.282 175.916 176.094 0.173 0.000 1.029 320 V CA -0.197 62.189 62.300 0.143 0.000 0.870 320 V CB 0.338 32.164 31.823 0.006 0.000 0.984 320 V HN 0.547 nan 8.190 nan 0.000 0.451 321 W N 2.514 123.807 121.300 -0.011 0.000 2.627 321 W HA 0.759 5.418 4.660 -0.002 0.000 0.339 321 W C 0.183 176.635 176.519 -0.111 0.000 1.058 321 W CA -0.661 56.648 57.345 -0.059 0.000 1.223 321 W CB 1.759 31.231 29.460 0.019 0.000 1.389 321 W HN 0.608 nan 8.180 nan 0.000 0.541 322 A N 1.857 124.689 122.820 0.019 0.000 2.331 322 A HA 0.880 5.199 4.320 -0.001 0.000 0.283 322 A C -0.684 176.909 177.584 0.015 0.000 1.142 322 A CA -0.326 51.708 52.037 -0.004 0.000 0.812 322 A CB 0.353 19.351 19.000 -0.003 0.000 1.074 322 A HN 0.848 nan 8.150 nan 0.000 0.497 323 A N 1.525 124.342 122.820 -0.005 0.000 2.486 323 A HA 0.549 4.868 4.320 -0.001 0.000 0.300 323 A C 0.403 177.966 177.584 -0.035 0.000 1.048 323 A CA -0.320 51.637 52.037 -0.133 0.000 0.696 323 A CB 0.674 19.021 19.000 -1.089 0.000 1.278 323 A HN 1.036 nan 8.150 nan 0.000 0.405 324 N N 0.049 118.896 118.700 0.246 0.000 2.494 324 N HA -0.060 4.679 4.740 -0.001 0.000 0.182 324 N C 0.739 176.319 175.510 0.117 0.000 1.076 324 N CA 1.323 54.477 53.050 0.175 0.000 0.908 324 N CB -0.343 38.289 38.487 0.241 0.000 0.967 324 N HN 0.691 nan 8.380 nan 0.000 0.449 325 F N -0.703 119.311 119.950 0.107 0.000 2.693 325 F HA 0.475 5.001 4.527 -0.002 0.000 0.303 325 F C -0.299 175.525 175.800 0.039 0.000 1.097 325 F CA -0.877 57.160 58.000 0.062 0.000 1.330 325 F CB -0.182 38.844 39.000 0.045 0.000 1.067 325 F HN -0.229 nan 8.300 nan 0.000 0.565 326 V N 3.428 123.221 119.914 -0.200 0.000 2.417 326 V HA 0.429 4.549 4.120 -0.001 0.000 0.291 326 V C -0.032 176.058 176.094 -0.007 0.000 1.024 326 V CA -0.924 61.317 62.300 -0.098 0.000 0.861 326 V CB 1.663 33.342 31.823 -0.241 0.000 0.985 326 V HN 0.214 nan 8.190 nan 0.000 0.436 327 L N 4.301 125.559 121.223 0.058 0.000 2.334 327 L HA 0.505 4.844 4.340 -0.001 0.000 0.270 327 L C 0.926 177.841 176.870 0.074 0.000 1.018 327 L CA -0.737 54.145 54.840 0.070 0.000 0.811 327 L CB 1.589 43.711 42.059 0.103 0.000 1.271 327 L HN 0.481 nan 8.230 nan 0.000 0.443 328 M N 0.755 120.389 119.600 0.056 0.000 2.357 328 M HA -0.039 4.441 4.480 -0.001 0.000 0.266 328 M C 2.401 178.702 176.300 0.001 0.000 1.095 328 M CA 1.526 56.849 55.300 0.038 0.000 1.156 328 M CB -1.152 31.458 32.600 0.017 0.000 1.365 328 M HN 0.874 nan 8.290 nan 0.000 0.447 329 E N -0.189 120.007 120.200 -0.007 0.000 2.097 329 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 329 E C 0.046 176.454 176.600 -0.321 0.000 1.000 329 E CA 1.470 57.790 56.400 -0.133 0.000 0.804 329 E CB -0.674 28.997 29.700 -0.048 0.000 0.740 329 E HN 0.606 nan 8.360 nan 0.000 0.454 330 Y N -1.386 118.926 120.300 0.020 0.000 2.346 330 Y HA 0.533 5.083 4.550 -0.001 0.000 0.332 330 Y C 0.910 176.824 175.900 0.023 0.000 0.985 330 Y CA -0.164 57.944 58.100 0.014 0.000 1.112 330 Y CB 2.318 40.789 38.460 0.018 0.000 1.170 330 Y HN 0.585 nan 8.280 nan 0.000 0.447 331 G N 0.736 109.611 108.800 0.126 0.000 2.610 331 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.304 331 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.304 331 G C 0.600 175.544 174.900 0.073 0.000 1.309 331 G CA -0.271 44.885 45.100 0.093 0.000 0.906 331 G HN 0.922 nan 8.290 nan 0.000 0.521 332 T N -1.881 112.733 114.554 0.100 0.000 3.118 332 T HA 0.409 4.758 4.350 -0.001 0.000 0.260 332 T C 2.397 177.193 174.700 0.160 0.000 1.139 332 T CA 1.620 63.789 62.100 0.114 0.000 1.085 332 T CB -0.064 68.884 68.868 0.134 0.000 0.934 332 T HN 2.780 nan 8.240 nan 0.000 0.518 333 G N 0.755 109.636 108.800 0.135 0.000 2.160 333 G HA2 0.088 4.047 3.960 -0.001 0.000 0.251 333 G HA3 0.088 4.047 3.960 -0.001 0.000 0.251 333 G C 0.127 175.072 174.900 0.074 0.000 1.008 333 G CA -0.108 45.080 45.100 0.146 0.000 0.724 333 G HN 1.412 nan 8.290 nan 0.000 0.514 334 A N -1.599 121.240 122.820 0.032 0.000 2.549 334 A HA 1.029 5.348 4.320 -0.001 0.000 0.297 334 A C -0.316 177.262 177.584 -0.009 0.000 1.061 334 A CA -0.003 51.991 52.037 -0.071 0.000 0.690 334 A CB 2.196 21.102 19.000 -0.157 0.000 1.287 334 A HN 1.986 nan 8.150 nan 0.000 0.402 335 V N -0.303 119.580 119.914 -0.051 0.000 2.888 335 V HA 0.862 4.982 4.120 -0.001 0.000 0.309 335 V C -0.537 175.512 176.094 -0.075 0.000 1.114 335 V CA -0.874 61.419 62.300 -0.011 0.000 0.940 335 V CB 1.503 33.346 31.823 0.034 0.000 1.021 335 V HN 1.429 nan 8.190 nan 0.000 0.426 336 M N 3.351 122.928 119.600 -0.038 0.000 2.277 336 M HA 0.982 5.461 4.480 -0.001 0.000 0.350 336 M C -0.163 176.058 176.300 -0.131 0.000 1.180 336 M CA -0.121 55.130 55.300 -0.083 0.000 1.103 336 M CB 1.526 34.206 32.600 0.134 0.000 1.577 336 M HN 1.171 nan 8.290 nan 0.000 0.459 337 A N 2.576 125.203 122.820 -0.320 0.000 2.342 337 A HA 0.771 5.090 4.320 -0.001 0.000 0.323 337 A C -0.841 176.569 177.584 -0.290 0.000 1.125 337 A CA -0.802 50.991 52.037 -0.406 0.000 0.785 337 A CB 1.403 19.824 19.000 -0.965 0.000 1.221 337 A HN 0.789 nan 8.150 nan 0.000 0.463 338 V N 4.959 124.812 119.914 -0.102 0.000 2.315 338 V HA 0.261 4.380 4.120 -0.001 0.000 0.265 338 V C -1.721 174.406 176.094 0.054 0.000 1.019 338 V CA -0.832 61.473 62.300 0.008 0.000 0.824 338 V CB 1.284 33.164 31.823 0.096 0.000 1.072 338 V HN 0.841 nan 8.190 nan 0.000 0.448 339 P HA -0.054 nan 4.420 nan 0.000 0.226 339 P C 1.527 178.894 177.300 0.111 0.000 1.153 339 P CA 1.010 64.180 63.100 0.117 0.000 0.777 339 P CB 0.384 32.159 31.700 0.125 0.000 0.794 340 G N -1.083 107.706 108.800 -0.020 0.000 2.625 340 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.214 340 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.214 340 G C 0.988 175.397 174.900 -0.818 0.000 1.132 340 G CA 0.535 45.436 45.100 -0.332 0.000 0.782 340 G HN 0.393 nan 8.290 nan 0.000 0.538 341 H N -1.738 117.398 119.070 0.111 0.000 3.770 341 H HA 0.111 4.666 4.556 -0.001 0.000 0.264 341 H C -0.939 174.415 175.328 0.044 0.000 1.164 341 H CA -0.308 55.779 56.048 0.065 0.000 1.158 341 H CB 1.166 30.966 29.762 0.063 0.000 1.653 341 H HN 0.372 nan 8.280 nan 0.000 0.795 342 D N 1.202 121.661 120.400 0.099 0.000 2.629 342 D HA 0.085 4.725 4.640 -0.001 0.000 0.250 342 D C 0.795 177.130 176.300 0.059 0.000 1.126 342 D CA -0.325 53.714 54.000 0.064 0.000 0.852 342 D CB 2.989 43.821 40.800 0.053 0.000 1.335 342 D HN -0.101 nan 8.370 nan 0.000 0.518 343 Q N 3.775 123.586 119.800 0.020 0.000 2.046 343 Q HA -0.108 4.231 4.340 -0.001 0.000 0.200 343 Q C 2.047 178.072 176.000 0.041 0.000 0.975 343 Q CA 1.681 57.492 55.803 0.013 0.000 0.836 343 Q CB -0.094 28.621 28.738 -0.037 0.000 0.896 343 Q HN 0.626 nan 8.270 nan 0.000 0.428 344 R N 0.016 120.499 120.500 -0.028 0.000 2.112 344 R HA -0.209 4.130 4.340 -0.001 0.000 0.242 344 R C 1.503 177.755 176.300 -0.079 0.000 1.137 344 R CA 2.138 58.166 56.100 -0.120 0.000 0.944 344 R CB -0.431 29.727 30.300 -0.238 0.000 0.857 344 R HN 0.328 nan 8.270 nan 0.000 0.435 345 D N -0.684 119.711 120.400 -0.009 0.000 2.133 345 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 345 D C 1.631 178.063 176.300 0.220 0.000 0.997 345 D CA 1.344 55.414 54.000 0.117 0.000 0.840 345 D CB -0.491 40.352 40.800 0.071 0.000 0.947 345 D HN 0.340 nan 8.370 nan 0.000 0.452 346 Y N 1.648 121.977 120.300 0.049 0.000 2.145 346 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 346 Y C 2.151 178.066 175.900 0.026 0.000 1.145 346 Y CA 1.746 59.863 58.100 0.029 0.000 1.148 346 Y CB -0.068 38.382 38.460 -0.018 0.000 0.981 346 Y HN -0.012 nan 8.280 nan 0.000 0.507 347 E N -0.847 119.500 120.200 0.244 0.000 2.077 347 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 347 E C 1.982 178.621 176.600 0.064 0.000 0.989 347 E CA 1.435 57.915 56.400 0.133 0.000 0.800 347 E CB -0.454 29.306 29.700 0.100 0.000 0.746 347 E HN 0.543 nan 8.360 nan 0.000 0.452 348 F N 0.953 120.883 119.950 -0.032 0.000 2.146 348 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 348 F C 2.194 177.931 175.800 -0.106 0.000 1.096 348 F CA 1.287 59.297 58.000 0.015 0.000 1.275 348 F CB -0.017 39.074 39.000 0.151 0.000 1.008 348 F HN -0.029 nan 8.300 nan 0.000 0.480 349 A N -0.980 121.830 122.820 -0.016 0.000 1.968 349 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 349 A C 2.283 179.667 177.584 -0.334 0.000 1.169 349 A CA 1.620 53.510 52.037 -0.244 0.000 0.638 349 A CB -1.028 17.932 19.000 -0.066 0.000 0.812 349 A HN 0.387 nan 8.150 nan 0.000 0.446 350 S N -0.279 115.216 115.700 -0.343 0.000 2.356 350 S HA -0.183 4.286 4.470 -0.001 0.000 0.223 350 S C 2.031 176.441 174.600 -0.317 0.000 1.032 350 S CA 1.785 59.785 58.200 -0.334 0.000 1.005 350 S CB -0.243 62.790 63.200 -0.279 0.000 0.867 350 S HN 0.727 nan 8.310 nan 0.000 0.449 351 K N 0.051 120.215 120.400 -0.393 0.000 2.097 351 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 351 K C 1.049 177.187 176.600 -0.769 0.000 1.050 351 K CA 1.346 57.287 56.287 -0.577 0.000 0.938 351 K CB -0.165 31.924 32.500 -0.685 0.000 0.718 351 K HN 0.449 nan 8.250 nan 0.000 0.442 352 Y N -0.653 119.342 120.300 -0.509 0.000 2.458 352 Y HA 0.246 4.795 4.550 -0.001 0.000 0.256 352 Y C 1.058 176.735 175.900 -0.372 0.000 1.159 352 Y CA 0.050 57.833 58.100 -0.529 0.000 1.261 352 Y CB 1.316 39.132 38.460 -1.073 0.000 1.119 352 Y HN 0.324 nan 8.280 nan 0.000 0.524 353 G N 1.056 109.724 108.800 -0.221 0.000 2.147 353 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 353 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 353 G C -0.073 174.728 174.900 -0.164 0.000 1.005 353 G CA -0.038 44.971 45.100 -0.152 0.000 0.713 353 G HN 0.256 nan 8.290 nan 0.000 0.515 354 L N 0.091 121.150 121.223 -0.273 0.000 2.418 354 L HA 0.366 4.705 4.340 -0.001 0.000 0.265 354 L C 0.711 177.506 176.870 -0.126 0.000 1.143 354 L CA -1.203 53.487 54.840 -0.249 0.000 0.809 354 L CB 0.348 42.085 42.059 -0.537 0.000 1.124 354 L HN 0.022 nan 8.230 nan 0.000 0.456 355 N N 2.034 120.712 118.700 -0.037 0.000 2.454 355 N HA 0.258 4.997 4.740 -0.001 0.000 0.254 355 N C -0.591 174.926 175.510 0.010 0.000 1.228 355 N CA 0.302 53.346 53.050 -0.010 0.000 0.900 355 N CB 0.820 39.317 38.487 0.017 0.000 1.089 355 N HN 0.391 nan 8.380 nan 0.000 0.449 356 I N 1.470 122.023 120.570 -0.027 0.000 2.411 356 I HA 0.205 4.375 4.170 -0.001 0.000 0.284 356 I C 0.259 176.373 176.117 -0.005 0.000 1.012 356 I CA -0.511 60.772 61.300 -0.029 0.000 1.119 356 I CB 1.222 39.155 38.000 -0.112 0.000 1.261 356 I HN 0.149 nan 8.210 nan 0.000 0.448 357 K N 8.485 128.891 120.400 0.010 0.000 2.307 357 K HA 0.496 4.815 4.320 -0.001 0.000 0.263 357 K C -2.534 174.093 176.600 0.046 0.000 0.973 357 K CA -1.736 54.554 56.287 0.005 0.000 0.846 357 K CB 1.706 34.197 32.500 -0.015 0.000 1.100 357 K HN 0.202 nan 8.250 nan 0.000 0.438 358 P HA 0.044 nan 4.420 nan 0.000 0.282 358 P C 0.141 177.448 177.300 0.011 0.000 1.262 358 P CA -0.294 62.937 63.100 0.218 0.000 0.773 358 P CB 1.294 33.155 31.700 0.268 0.000 0.879 359 V N 1.125 121.185 119.914 0.242 0.000 3.426 359 V HA 0.351 4.470 4.120 -0.001 0.000 0.279 359 V C 0.647 176.781 176.094 0.067 0.000 1.544 359 V CA 0.099 62.323 62.300 -0.127 0.000 1.017 359 V CB -0.236 31.532 31.823 -0.091 0.000 0.821 359 V HN 0.229 nan 8.190 nan 0.000 0.432 360 I N 1.770 122.345 120.570 0.008 0.000 2.460 360 I HA 0.466 4.635 4.170 -0.001 0.000 0.298 360 I C -0.487 175.814 176.117 0.307 0.000 0.989 360 I CA -0.781 60.554 61.300 0.058 0.000 1.173 360 I CB 2.085 39.901 38.000 -0.306 0.000 1.338 360 I HN 0.075 nan 8.210 nan 0.000 0.456 361 L N 4.418 125.731 121.223 0.150 0.000 2.399 361 L HA 0.528 4.867 4.340 -0.001 0.000 0.266 361 L C 0.713 177.585 176.870 0.003 0.000 1.114 361 L CA -0.446 54.367 54.840 -0.046 0.000 0.804 361 L CB 1.101 43.056 42.059 -0.175 0.000 1.146 361 L HN 0.680 nan 8.230 nan 0.000 0.451 362 A N 1.505 124.310 122.820 -0.025 0.000 2.429 362 A HA 0.380 4.699 4.320 -0.001 0.000 0.242 362 A C 1.178 178.751 177.584 -0.017 0.000 1.088 362 A CA 0.454 52.488 52.037 -0.005 0.000 0.784 362 A CB 0.192 19.183 19.000 -0.015 0.000 1.038 362 A HN 0.937 nan 8.150 nan 0.000 0.501 363 A N 0.200 123.014 122.820 -0.009 0.000 2.121 363 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 363 A C 1.244 178.819 177.584 -0.016 0.000 1.154 363 A CA 1.624 53.656 52.037 -0.009 0.000 0.679 363 A CB -0.457 18.540 19.000 -0.006 0.000 0.795 363 A HN 0.854 nan 8.150 nan 0.000 0.458 364 D N -1.907 118.480 120.400 -0.022 0.000 2.325 364 D HA 0.242 4.882 4.640 -0.001 0.000 0.225 364 D C 1.106 177.384 176.300 -0.037 0.000 1.096 364 D CA 0.677 54.662 54.000 -0.025 0.000 0.844 364 D CB -0.657 40.129 40.800 -0.023 0.000 0.925 364 D HN 0.650 nan 8.370 nan 0.000 0.513 365 G N 0.573 109.344 108.800 -0.048 0.000 2.148 365 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 365 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 365 G C 0.394 175.227 174.900 -0.112 0.000 0.981 365 G CA 0.544 45.601 45.100 -0.072 0.000 0.670 365 G HN 0.741 nan 8.290 nan 0.000 0.528 366 S N -0.453 115.185 115.700 -0.104 0.000 2.652 366 S HA 0.601 5.070 4.470 -0.001 0.000 0.270 366 S C 0.200 174.678 174.600 -0.205 0.000 1.243 366 S CA -0.601 57.523 58.200 -0.128 0.000 0.999 366 S CB 1.600 64.755 63.200 -0.075 0.000 0.973 366 S HN 0.415 nan 8.310 nan 0.000 0.544 367 E N 2.488 122.545 120.200 -0.239 0.000 2.452 367 E HA 0.109 4.458 4.350 -0.001 0.000 0.261 367 E C -1.974 174.587 176.600 -0.064 0.000 0.987 367 E CA -1.039 55.213 56.400 -0.248 0.000 0.926 367 E CB -0.103 29.530 29.700 -0.111 0.000 0.934 367 E HN 0.485 nan 8.360 nan 0.000 0.452 368 P HA -0.003 nan 4.420 nan 0.000 0.271 368 P C -0.678 176.663 177.300 0.068 0.000 1.218 368 P CA -0.180 62.966 63.100 0.077 0.000 0.780 368 P CB 0.638 32.447 31.700 0.183 0.000 0.901 369 D N 1.876 122.298 120.400 0.037 0.000 2.339 369 D HA 0.161 4.800 4.640 -0.001 0.000 0.241 369 D C 0.213 176.531 176.300 0.030 0.000 1.183 369 D CA -0.040 53.979 54.000 0.031 0.000 0.859 369 D CB -0.114 40.691 40.800 0.009 0.000 1.067 369 D HN 0.223 nan 8.370 nan 0.000 0.484 370 L N 3.055 124.316 121.223 0.064 0.000 3.110 370 L HA 0.106 4.445 4.340 -0.001 0.000 0.266 370 L C 1.739 178.710 176.870 0.167 0.000 1.257 370 L CA -0.165 54.741 54.840 0.110 0.000 1.038 370 L CB 0.140 42.284 42.059 0.143 0.000 1.395 370 L HN 0.343 nan 8.230 nan 0.000 0.566 371 S N -1.120 114.638 115.700 0.097 0.000 2.428 371 S HA -0.117 4.353 4.470 -0.001 0.000 0.230 371 S C 1.559 176.237 174.600 0.130 0.000 1.014 371 S CA 0.751 59.006 58.200 0.093 0.000 0.957 371 S CB 0.115 63.343 63.200 0.048 0.000 0.784 371 S HN 0.555 nan 8.310 nan 0.000 0.499 372 Q N -0.052 119.804 119.800 0.093 0.000 2.313 372 Q HA 0.269 4.608 4.340 -0.001 0.000 0.263 372 Q C 0.068 175.986 176.000 -0.138 0.000 0.820 372 Q CA 0.012 55.846 55.803 0.050 0.000 0.974 372 Q CB 0.880 29.613 28.738 -0.007 0.000 1.156 372 Q HN 0.837 nan 8.270 nan 0.000 0.517 373 Q N -1.408 118.121 119.800 -0.452 0.000 2.630 373 Q HA 0.740 5.079 4.340 -0.001 0.000 0.295 373 Q C -1.587 173.828 176.000 -0.974 0.000 0.944 373 Q CA -0.976 54.231 55.803 -0.993 0.000 0.766 373 Q CB 1.140 29.607 28.738 -0.452 0.000 1.471 373 Q HN 0.019 nan 8.270 nan 0.000 0.416 374 A N 0.863 123.151 122.820 -0.886 0.000 2.371 374 A HA 0.525 4.845 4.320 -0.001 0.000 0.257 374 A C -0.726 176.742 177.584 -0.193 0.000 1.089 374 A CA -0.573 51.233 52.037 -0.385 0.000 0.794 374 A CB 0.348 19.247 19.000 -0.168 0.000 1.029 374 A HN 0.659 nan 8.150 nan 0.000 0.488 375 L N 2.481 123.641 121.223 -0.104 0.000 2.295 375 L HA 0.321 4.660 4.340 -0.001 0.000 0.288 375 L C 1.080 178.034 176.870 0.140 0.000 1.079 375 L CA 0.257 55.121 54.840 0.039 0.000 0.830 375 L CB 0.886 43.026 42.059 0.135 0.000 1.200 375 L HN 0.797 nan 8.230 nan 0.000 0.438 376 T N 2.474 117.064 114.554 0.060 0.000 3.044 376 T HA 0.134 4.483 4.350 -0.001 0.000 0.250 376 T C 0.756 175.481 174.700 0.041 0.000 1.081 376 T CA 0.799 62.931 62.100 0.053 0.000 1.040 376 T CB -0.112 68.757 68.868 0.002 0.000 0.962 376 T HN 0.766 nan 8.240 nan 0.000 0.506 377 E N 1.526 121.748 120.200 0.037 0.000 2.398 377 E HA 0.286 4.635 4.350 -0.001 0.000 0.263 377 E C -0.211 176.375 176.600 -0.023 0.000 1.046 377 E CA -0.091 56.309 56.400 -0.000 0.000 0.908 377 E CB -0.041 29.661 29.700 0.004 0.000 0.963 377 E HN 0.488 nan 8.360 nan 0.000 0.431 378 K N 0.052 120.397 120.400 -0.092 0.000 2.218 378 K HA 0.615 4.934 4.320 -0.001 0.000 0.276 378 K C 0.402 176.970 176.600 -0.053 0.000 1.022 378 K CA 0.597 56.787 56.287 -0.162 0.000 0.946 378 K CB 1.597 33.839 32.500 -0.430 0.000 1.000 378 K HN 0.783 nan 8.250 nan 0.000 0.468 379 G N 0.264 109.072 108.800 0.014 0.000 2.561 379 G HA2 0.279 4.238 3.960 -0.001 0.000 0.310 379 G HA3 0.279 4.238 3.960 -0.001 0.000 0.310 379 G C -1.479 173.470 174.900 0.083 0.000 1.292 379 G CA -0.768 44.360 45.100 0.045 0.000 0.811 379 G HN 0.353 nan 8.290 nan 0.000 0.482 380 V N 1.512 121.469 119.914 0.073 0.000 2.530 380 V HA 0.349 4.468 4.120 -0.001 0.000 0.282 380 V C 0.639 176.811 176.094 0.130 0.000 1.048 380 V CA -0.361 61.994 62.300 0.092 0.000 0.997 380 V CB 0.875 32.739 31.823 0.067 0.000 0.987 380 V HN 0.500 nan 8.190 nan 0.000 0.477 381 L N 5.568 126.881 121.223 0.150 0.000 2.436 381 L HA 0.582 4.922 4.340 -0.001 0.000 0.265 381 L C -0.222 176.829 176.870 0.302 0.000 1.168 381 L CA -0.095 54.859 54.840 0.190 0.000 0.815 381 L CB 0.592 42.737 42.059 0.143 0.000 1.109 381 L HN 0.751 nan 8.230 nan 0.000 0.462 382 F N -0.577 119.401 119.950 0.045 0.000 2.662 382 F HA 0.352 4.878 4.527 -0.002 0.000 0.312 382 F C 0.293 176.125 175.800 0.054 0.000 1.113 382 F CA -1.599 56.431 58.000 0.050 0.000 0.951 382 F CB 1.171 40.197 39.000 0.043 0.000 1.344 382 F HN 0.706 nan 8.300 nan 0.000 0.462 383 N N 0.464 119.050 118.700 -0.190 0.000 2.725 383 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 383 N C -0.509 174.884 175.510 -0.196 0.000 1.103 383 N CA 0.773 53.635 53.050 -0.315 0.000 0.707 383 N CB -0.632 37.413 38.487 -0.737 0.000 1.043 383 N HN 0.634 nan 8.380 nan 0.000 0.553 384 S N -0.579 115.089 115.700 -0.054 0.000 2.809 384 S HA 0.382 4.851 4.470 -0.001 0.000 0.248 384 S C 1.063 175.732 174.600 0.114 0.000 1.071 384 S CA 0.173 58.406 58.200 0.054 0.000 1.059 384 S CB 0.856 64.129 63.200 0.123 0.000 0.923 384 S HN 0.809 nan 8.310 nan 0.000 0.516 385 G N 3.841 112.651 108.800 0.016 0.000 2.702 385 G HA2 -0.448 3.511 3.960 -0.001 0.000 0.342 385 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.342 385 G C 0.938 175.785 174.900 -0.089 0.000 1.258 385 G CA 1.174 46.254 45.100 -0.034 0.000 0.990 385 G HN 0.671 nan 8.290 nan 0.000 0.548 386 E N 0.336 120.379 120.200 -0.262 0.000 2.409 386 E HA 0.089 4.438 4.350 -0.001 0.000 0.198 386 E C 1.938 178.284 176.600 -0.424 0.000 1.024 386 E CA 1.453 57.610 56.400 -0.405 0.000 0.861 386 E CB -0.214 29.136 29.700 -0.584 0.000 0.788 386 E HN 0.516 nan 8.360 nan 0.000 0.521 387 F N 1.183 121.145 119.950 0.020 0.000 2.727 387 F HA 0.244 4.770 4.527 -0.001 0.000 0.302 387 F C 0.430 176.252 175.800 0.038 0.000 1.097 387 F CA -0.636 57.380 58.000 0.028 0.000 1.330 387 F CB -0.291 38.727 39.000 0.031 0.000 1.084 387 F HN -0.158 nan 8.300 nan 0.000 0.578 388 N N 0.644 119.432 118.700 0.147 0.000 2.395 388 N HA 0.254 4.994 4.740 -0.001 0.000 0.246 388 N C 1.474 177.057 175.510 0.121 0.000 1.246 388 N CA 1.379 54.512 53.050 0.138 0.000 0.879 388 N CB 0.542 39.092 38.487 0.105 0.000 1.098 388 N HN 0.368 nan 8.380 nan 0.000 0.444 389 G N 0.203 109.080 108.800 0.128 0.000 2.241 389 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 389 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 389 G C 0.022 174.979 174.900 0.095 0.000 0.998 389 G CA -0.092 45.066 45.100 0.095 0.000 0.621 389 G HN 0.460 nan 8.290 nan 0.000 0.519 390 L N 2.953 124.247 121.223 0.119 0.000 2.380 390 L HA 0.349 4.688 4.340 -0.001 0.000 0.273 390 L C 1.122 178.052 176.870 0.101 0.000 1.138 390 L CA -0.495 54.411 54.840 0.111 0.000 0.832 390 L CB 0.487 42.630 42.059 0.140 0.000 1.124 390 L HN 0.477 nan 8.230 nan 0.000 0.454 391 D N 1.496 121.947 120.400 0.085 0.000 2.393 391 D HA -0.100 4.539 4.640 -0.001 0.000 0.246 391 D C 0.922 177.292 176.300 0.116 0.000 1.275 391 D CA -0.349 53.708 54.000 0.095 0.000 0.979 391 D CB 0.640 41.486 40.800 0.077 0.000 1.101 391 D HN 0.641 nan 8.370 nan 0.000 0.505 392 H N -0.233 118.865 119.070 0.047 0.000 2.293 392 H HA -0.169 4.387 4.556 -0.001 0.000 0.300 392 H C 2.063 177.442 175.328 0.084 0.000 1.082 392 H CA 2.643 58.726 56.048 0.058 0.000 1.308 392 H CB 0.018 29.805 29.762 0.042 0.000 1.375 392 H HN 0.700 nan 8.280 nan 0.000 0.495 393 E N 1.032 121.170 120.200 -0.102 0.000 2.106 393 E HA -0.002 4.347 4.350 -0.001 0.000 0.192 393 E C 2.251 178.813 176.600 -0.063 0.000 0.984 393 E CA 1.098 57.395 56.400 -0.172 0.000 0.806 393 E CB -0.863 28.791 29.700 -0.077 0.000 0.750 393 E HN 0.711 nan 8.360 nan 0.000 0.458 394 A N 0.847 123.665 122.820 -0.004 0.000 1.933 394 A HA 0.278 4.597 4.320 -0.001 0.000 0.218 394 A C 2.808 180.419 177.584 0.045 0.000 1.175 394 A CA 2.267 54.325 52.037 0.035 0.000 0.628 394 A CB -0.637 18.396 19.000 0.054 0.000 0.814 394 A HN 0.946 nan 8.150 nan 0.000 0.444 395 A N -1.140 121.694 122.820 0.024 0.000 1.898 395 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 395 A C 2.056 179.586 177.584 -0.089 0.000 1.181 395 A CA 1.463 53.491 52.037 -0.014 0.000 0.620 395 A CB -0.756 18.245 19.000 0.001 0.000 0.819 395 A HN 0.640 nan 8.150 nan 0.000 0.442 396 F N 1.421 121.223 119.950 -0.245 0.000 2.065 396 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 396 F C 2.164 177.856 175.800 -0.179 0.000 1.112 396 F CA 2.283 60.131 58.000 -0.252 0.000 1.212 396 F CB -0.090 38.701 39.000 -0.348 0.000 0.975 396 F HN 0.234 nan 8.300 nan 0.000 0.476 397 N N 0.572 119.390 118.700 0.196 0.000 2.216 397 N HA -0.076 4.664 4.740 -0.001 0.000 0.183 397 N C 1.940 177.467 175.510 0.029 0.000 1.017 397 N CA 1.276 54.407 53.050 0.134 0.000 0.861 397 N CB -0.816 37.739 38.487 0.114 0.000 0.986 397 N HN 0.410 nan 8.380 nan 0.000 0.428 398 A N 1.459 124.299 122.820 0.032 0.000 1.898 398 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 398 A C 2.240 179.832 177.584 0.014 0.000 1.181 398 A CA 0.849 52.956 52.037 0.115 0.000 0.620 398 A CB -0.523 18.643 19.000 0.277 0.000 0.819 398 A HN 0.188 nan 8.150 nan 0.000 0.442 399 I N -0.582 119.774 120.570 -0.357 0.000 2.353 399 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 399 I C 2.922 178.839 176.117 -0.333 0.000 1.119 399 I CA 0.863 61.812 61.300 -0.585 0.000 1.417 399 I CB -0.549 36.984 38.000 -0.779 0.000 1.078 399 I HN 0.356 nan 8.210 nan 0.000 0.421 400 A N 1.222 123.849 122.820 -0.320 0.000 1.845 400 A HA -0.235 4.084 4.320 -0.001 0.000 0.215 400 A C 1.960 179.465 177.584 -0.132 0.000 1.195 400 A CA 2.050 53.925 52.037 -0.270 0.000 0.616 400 A CB -0.701 18.143 19.000 -0.260 0.000 0.832 400 A HN 0.306 nan 8.150 nan 0.000 0.443 401 D N -0.489 119.877 120.400 -0.056 0.000 2.149 401 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 401 D C 1.857 178.163 176.300 0.010 0.000 1.001 401 D CA 1.877 55.874 54.000 -0.005 0.000 0.849 401 D CB -0.214 40.606 40.800 0.034 0.000 0.939 401 D HN 0.576 nan 8.370 nan 0.000 0.449 402 K N 0.270 120.695 120.400 0.041 0.000 2.025 402 K HA -0.024 4.295 4.320 -0.001 0.000 0.207 402 K C 2.250 178.862 176.600 0.020 0.000 1.049 402 K CA 0.609 56.950 56.287 0.090 0.000 0.933 402 K CB -0.195 32.467 32.500 0.270 0.000 0.714 402 K HN 0.061 nan 8.250 nan 0.000 0.438 403 L N 0.231 121.421 121.223 -0.056 0.000 2.083 403 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 403 L C 2.356 179.166 176.870 -0.099 0.000 1.083 403 L CA 1.506 56.274 54.840 -0.119 0.000 0.752 403 L CB -0.664 41.234 42.059 -0.268 0.000 0.899 403 L HN 0.292 nan 8.230 nan 0.000 0.433 404 T N -0.060 114.444 114.554 -0.084 0.000 2.652 404 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 404 T C 1.916 176.599 174.700 -0.029 0.000 1.039 404 T CA 1.607 63.675 62.100 -0.053 0.000 1.153 404 T CB -0.235 68.609 68.868 -0.040 0.000 0.863 404 T HN 0.472 nan 8.240 nan 0.000 0.428 405 A N 0.582 123.394 122.820 -0.012 0.000 2.067 405 A HA 0.109 4.429 4.320 -0.001 0.000 0.219 405 A C 2.060 179.642 177.584 -0.002 0.000 1.158 405 A CA 1.054 53.090 52.037 -0.000 0.000 0.661 405 A CB -0.557 18.450 19.000 0.013 0.000 0.801 405 A HN 0.499 nan 8.150 nan 0.000 0.452 406 M N -0.998 118.597 119.600 -0.009 0.000 2.494 406 M HA 0.166 4.645 4.480 -0.001 0.000 0.232 406 M C 1.197 177.483 176.300 -0.023 0.000 1.137 406 M CA 0.612 55.907 55.300 -0.009 0.000 1.012 406 M CB 0.197 32.795 32.600 -0.004 0.000 1.567 406 M HN 0.554 nan 8.290 nan 0.000 0.486 407 G N 0.744 109.526 108.800 -0.029 0.000 2.305 407 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.287 407 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.287 407 G C 0.384 175.255 174.900 -0.049 0.000 1.036 407 G CA 0.381 45.461 45.100 -0.033 0.000 0.887 407 G HN 0.409 nan 8.290 nan 0.000 0.505 408 V N -1.023 118.844 119.914 -0.079 0.000 3.398 408 V HA 0.600 4.719 4.120 -0.001 0.000 0.298 408 V C 1.269 177.262 176.094 -0.169 0.000 1.496 408 V CA 1.030 63.259 62.300 -0.119 0.000 1.044 408 V CB 0.770 32.511 31.823 -0.137 0.000 0.880 408 V HN 1.112 nan 8.190 nan 0.000 0.443 409 G N -0.222 108.491 108.800 -0.145 0.000 2.690 409 G HA2 0.689 4.648 3.960 -0.001 0.000 0.293 409 G HA3 0.689 4.648 3.960 -0.001 0.000 0.293 409 G C -1.684 173.154 174.900 -0.104 0.000 1.399 409 G CA -0.320 44.679 45.100 -0.168 0.000 0.890 409 G HN 0.057 nan 8.290 nan 0.000 0.485 410 E N 0.298 120.447 120.200 -0.084 0.000 2.287 410 E HA 0.360 4.709 4.350 -0.001 0.000 0.274 410 E C -0.186 176.410 176.600 -0.007 0.000 0.896 410 E CA -0.719 55.661 56.400 -0.035 0.000 0.788 410 E CB 1.653 31.346 29.700 -0.010 0.000 1.244 410 E HN 0.465 nan 8.360 nan 0.000 0.408 411 R N 2.723 123.226 120.500 0.004 0.000 2.679 411 R HA 0.197 4.536 4.340 -0.001 0.000 0.268 411 R C -0.248 176.100 176.300 0.080 0.000 1.044 411 R CA 0.074 56.204 56.100 0.050 0.000 1.105 411 R CB 0.568 30.904 30.300 0.060 0.000 0.989 411 R HN 0.286 nan 8.270 nan 0.000 0.447 412 K N 1.489 121.971 120.400 0.137 0.000 2.318 412 K HA 0.381 4.701 4.320 -0.001 0.000 0.249 412 K C -0.383 176.288 176.600 0.119 0.000 0.942 412 K CA -0.794 55.567 56.287 0.124 0.000 0.808 412 K CB 2.308 34.903 32.500 0.158 0.000 1.189 412 K HN 0.217 nan 8.250 nan 0.000 0.428 413 V N 0.000 119.957 119.914 0.072 0.000 2.409 413 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 413 V CA 0.000 62.334 62.300 0.058 0.000 1.235 413 V CB 0.000 31.843 31.823 0.034 0.000 1.184 413 V HN 0.000 nan 8.190 nan 0.000 0.556