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 2aji_1_B DATA FIRST_RESID 228 DATA SEQUENCE EGVEITFNVN DYDNTLTVYT TRPDTFMGCT YLAVAAGHPL AQKAAENNPE DATA SEQUENCE LAAFIDECRX XXXXXXXXXT MEKKGVDTGF KAVHPLTGEE IPVWAANFVL DATA SEQUENCE MEYGTGAVMA VPGHDQRDYE FASKYGLNIK PVILAADGSE PDLSQQALTE DATA SEQUENCE KGVLFNSGEF NGLDHEAAFN AIADKLTAMG VGERK 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 0.000 176.772 176.600 0.287 0.000 1.382 228 E CA 0.000 56.502 56.400 0.169 0.000 0.976 228 E CB 0.000 29.754 29.700 0.090 0.000 0.812 229 G N 0.806 109.792 108.800 0.310 0.000 3.022 229 G HA2 0.723 4.685 3.960 0.003 0.000 0.284 229 G HA3 0.723 4.685 3.960 0.003 0.000 0.284 229 G C -1.317 173.544 174.900 -0.065 0.000 1.375 229 G CA -0.470 44.681 45.100 0.085 0.000 0.902 229 G HN 0.310 nan 8.290 nan 0.000 0.538 230 V N 0.031 119.694 119.914 -0.418 0.000 2.638 230 V HA 0.495 4.617 4.120 0.003 0.000 0.306 230 V C -0.613 175.279 176.094 -0.338 0.000 1.052 230 V CA -0.708 61.390 62.300 -0.337 0.000 0.885 230 V CB 1.757 33.294 31.823 -0.476 0.000 0.999 230 V HN 0.854 nan 8.190 nan 0.000 0.424 231 E N 4.058 124.192 120.200 -0.110 0.000 2.175 231 E HA 0.675 5.027 4.350 0.003 0.000 0.278 231 E C -1.394 175.125 176.600 -0.134 0.000 0.969 231 E CA -0.465 55.921 56.400 -0.024 0.000 0.796 231 E CB 1.284 31.047 29.700 0.104 0.000 1.104 231 E HN 0.624 nan 8.360 nan 0.000 0.395 232 I N 3.523 124.005 120.570 -0.146 0.000 2.498 232 I HA 0.245 4.417 4.170 0.003 0.000 0.290 232 I C -0.534 175.495 176.117 -0.147 0.000 1.032 232 I CA -0.722 60.423 61.300 -0.259 0.000 1.073 232 I CB 2.328 40.037 38.000 -0.484 0.000 1.251 232 I HN 0.447 nan 8.210 nan 0.000 0.426 233 T N 5.356 119.789 114.554 -0.203 0.000 2.837 233 T HA 0.571 4.923 4.350 0.003 0.000 0.285 233 T C -0.642 173.932 174.700 -0.211 0.000 0.984 233 T CA -0.301 61.749 62.100 -0.085 0.000 1.049 233 T CB 0.696 69.538 68.868 -0.043 0.000 0.947 233 T HN 0.109 nan 8.240 nan 0.000 0.472 234 F N 1.849 121.795 119.950 -0.006 0.000 2.482 234 F HA 0.406 4.935 4.527 0.004 0.000 0.331 234 F C 0.865 176.675 175.800 0.016 0.000 1.115 234 F CA -0.987 57.017 58.000 0.006 0.000 0.955 234 F CB 1.449 40.445 39.000 -0.008 0.000 1.136 234 F HN 0.506 nan 8.300 nan 0.000 0.452 235 N N 0.720 119.529 118.700 0.182 0.000 2.424 235 N HA 0.617 5.359 4.740 0.003 0.000 0.257 235 N C -1.513 174.087 175.510 0.149 0.000 1.250 235 N CA -0.444 52.692 53.050 0.143 0.000 0.946 235 N CB 1.203 39.753 38.487 0.105 0.000 1.175 235 N HN 0.193 nan 8.380 nan 0.000 0.477 236 V N 1.478 121.467 119.914 0.125 0.000 2.569 236 V HA 0.236 4.358 4.120 0.003 0.000 0.301 236 V C -0.617 175.565 176.094 0.147 0.000 1.044 236 V CA -1.173 61.178 62.300 0.084 0.000 0.874 236 V CB 1.545 33.305 31.823 -0.105 0.000 1.002 236 V HN 0.624 nan 8.190 nan 0.000 0.424 237 N N 3.813 122.613 118.700 0.167 0.000 2.357 237 N HA 0.057 4.799 4.740 0.003 0.000 0.257 237 N C 0.244 175.928 175.510 0.289 0.000 1.250 237 N CA 0.670 53.835 53.050 0.193 0.000 0.862 237 N CB 0.127 38.713 38.487 0.165 0.000 1.066 237 N HN 0.811 nan 8.380 nan 0.000 0.468 238 D N 0.221 120.762 120.400 0.235 0.000 2.870 238 D HA -0.279 4.363 4.640 0.003 0.000 0.228 238 D C -0.761 175.750 176.300 0.351 0.000 1.147 238 D CA 0.951 55.112 54.000 0.268 0.000 0.757 238 D CB -1.823 39.144 40.800 0.278 0.000 1.091 238 D HN 0.617 nan 8.370 nan 0.000 0.429 239 Y N -1.147 119.190 120.300 0.061 0.000 2.346 239 Y HA 0.395 4.947 4.550 0.004 0.000 0.332 239 Y C 1.314 177.191 175.900 -0.039 0.000 0.985 239 Y CA 0.265 58.326 58.100 -0.065 0.000 1.112 239 Y CB 1.300 39.590 38.460 -0.283 0.000 1.170 239 Y HN -0.110 nan 8.280 nan 0.000 0.447 240 D N 3.394 123.556 120.400 -0.397 0.000 2.203 240 D HA -0.219 4.423 4.640 0.003 0.000 0.199 240 D C 0.466 176.625 176.300 -0.235 0.000 0.997 240 D CA 1.931 55.755 54.000 -0.293 0.000 0.863 240 D CB 0.048 40.658 40.800 -0.317 0.000 0.928 240 D HN 0.446 nan 8.370 nan 0.000 0.458 241 N N -1.348 117.141 118.700 -0.352 0.000 2.890 241 N HA 0.481 5.223 4.740 0.003 0.000 0.317 241 N C -0.334 175.337 175.510 0.269 0.000 1.355 241 N CA 0.421 53.456 53.050 -0.025 0.000 0.803 241 N CB 2.016 40.476 38.487 -0.045 0.000 1.465 241 N HN 0.477 nan 8.380 nan 0.000 0.591 242 T N -1.688 112.988 114.554 0.203 0.000 2.937 242 T HA 0.682 5.034 4.350 0.003 0.000 0.283 242 T C -0.071 174.730 174.700 0.168 0.000 1.012 242 T CA -0.716 61.488 62.100 0.174 0.000 0.997 242 T CB 0.901 69.838 68.868 0.116 0.000 1.136 242 T HN 0.228 nan 8.240 nan 0.000 0.551 243 L N 0.879 122.183 121.223 0.134 0.000 2.346 243 L HA 0.591 4.933 4.340 0.003 0.000 0.276 243 L C -0.215 176.762 176.870 0.179 0.000 1.006 243 L CA -0.811 54.089 54.840 0.101 0.000 0.817 243 L CB 2.392 44.423 42.059 -0.047 0.000 1.272 243 L HN 0.851 nan 8.230 nan 0.000 0.421 244 T N 1.777 116.424 114.554 0.156 0.000 2.885 244 T HA 0.663 5.015 4.350 0.003 0.000 0.285 244 T C -0.787 174.001 174.700 0.147 0.000 1.019 244 T CA -0.483 61.710 62.100 0.156 0.000 1.010 244 T CB 2.620 71.553 68.868 0.109 0.000 1.022 244 T HN 0.205 nan 8.240 nan 0.000 0.466 245 V N 2.241 122.248 119.914 0.154 0.000 2.808 245 V HA 0.488 4.610 4.120 0.003 0.000 0.308 245 V C -1.728 174.436 176.094 0.117 0.000 1.099 245 V CA -0.930 61.449 62.300 0.132 0.000 0.920 245 V CB 2.221 34.149 31.823 0.175 0.000 1.014 245 V HN 0.877 nan 8.190 nan 0.000 0.425 246 Y N 3.297 123.602 120.300 0.009 0.000 2.352 246 Y HA 0.745 5.297 4.550 0.003 0.000 0.339 246 Y C -0.047 175.844 175.900 -0.015 0.000 0.992 246 Y CA -0.039 58.055 58.100 -0.011 0.000 1.100 246 Y CB 1.968 40.433 38.460 0.008 0.000 1.192 246 Y HN 0.645 nan 8.280 nan 0.000 0.458 247 T N 2.891 116.950 114.554 -0.825 0.000 2.933 247 T HA 0.283 4.635 4.350 0.003 0.000 0.305 247 T C 0.262 174.605 174.700 -0.595 0.000 1.092 247 T CA -0.005 61.768 62.100 -0.545 0.000 1.008 247 T CB 1.073 69.772 68.868 -0.282 0.000 1.102 247 T HN 0.734 nan 8.240 nan 0.000 0.469 248 T N 1.232 115.636 114.554 -0.251 0.000 3.086 248 T HA 0.309 4.661 4.350 0.003 0.000 0.250 248 T C 0.759 175.520 174.700 0.102 0.000 1.074 248 T CA -0.216 61.870 62.100 -0.023 0.000 0.988 248 T CB 0.098 69.029 68.868 0.105 0.000 0.988 248 T HN 0.342 nan 8.240 nan 0.000 0.530 249 R N 1.827 122.320 120.500 -0.012 0.000 3.026 249 R HA 0.284 4.626 4.340 0.003 0.000 0.317 249 R C -2.119 174.122 176.300 -0.100 0.000 1.278 249 R CA -2.226 53.895 56.100 0.036 0.000 1.407 249 R CB 0.620 30.972 30.300 0.086 0.000 1.368 249 R HN 0.297 nan 8.270 nan 0.000 0.612 250 P HA -0.164 nan 4.420 nan 0.000 0.220 250 P C 0.670 177.822 177.300 -0.246 0.000 1.148 250 P CA 1.033 63.893 63.100 -0.400 0.000 0.803 250 P CB 0.265 31.522 31.700 -0.739 0.000 0.782 251 D N 0.699 120.965 120.400 -0.223 0.000 2.203 251 D HA -0.179 4.463 4.640 0.003 0.000 0.199 251 D C 1.378 177.646 176.300 -0.053 0.000 0.997 251 D CA 2.130 56.046 54.000 -0.140 0.000 0.863 251 D CB -1.558 39.168 40.800 -0.124 0.000 0.928 251 D HN 0.273 nan 8.370 nan 0.000 0.458 252 T N -3.446 111.105 114.554 -0.005 0.000 3.169 252 T HA 0.009 4.361 4.350 0.003 0.000 0.250 252 T C 1.463 176.232 174.700 0.116 0.000 1.111 252 T CA -0.459 61.653 62.100 0.021 0.000 1.010 252 T CB -0.750 68.137 68.868 0.032 0.000 0.984 252 T HN -0.010 nan 8.240 nan 0.000 0.537 253 F N 2.576 122.490 119.950 -0.061 0.000 2.202 253 F HA 0.065 4.594 4.527 0.003 0.000 0.301 253 F C 1.828 177.724 175.800 0.160 0.000 1.082 253 F CA 0.654 58.656 58.000 0.003 0.000 1.313 253 F CB -0.414 38.536 39.000 -0.084 0.000 1.024 253 F HN 0.126 nan 8.300 nan 0.000 0.495 254 M N -0.397 119.225 119.600 0.038 0.000 2.549 254 M HA 0.001 4.483 4.480 0.003 0.000 0.260 254 M C 2.284 178.551 176.300 -0.055 0.000 1.076 254 M CA 1.091 56.349 55.300 -0.071 0.000 1.090 254 M CB -2.154 30.433 32.600 -0.023 0.000 1.418 254 M HN 0.240 nan 8.290 nan 0.000 0.486 255 G N -0.923 107.899 108.800 0.037 0.000 2.880 255 G HA2 -0.038 3.924 3.960 0.003 0.000 0.209 255 G HA3 -0.038 3.924 3.960 0.003 0.000 0.209 255 G C 0.508 175.472 174.900 0.105 0.000 1.157 255 G CA -0.228 44.928 45.100 0.094 0.000 0.779 255 G HN 0.506 nan 8.290 nan 0.000 0.539 256 C N 2.803 122.159 119.300 0.093 0.000 2.651 256 C HA 0.455 4.917 4.460 0.003 0.000 0.410 256 C C 2.003 177.062 174.990 0.114 0.000 1.372 256 C CA 0.815 59.892 59.018 0.100 0.000 1.707 256 C CB -0.240 27.571 27.740 0.118 0.000 2.501 256 C HN 0.416 nan 8.230 nan 0.000 0.598 257 T N 2.290 116.923 114.554 0.132 0.000 2.959 257 T HA 0.270 4.622 4.350 0.003 0.000 0.254 257 T C -0.056 174.809 174.700 0.275 0.000 1.003 257 T CA 0.246 62.456 62.100 0.183 0.000 0.950 257 T CB -0.099 68.885 68.868 0.193 0.000 1.090 257 T HN 0.976 nan 8.240 nan 0.000 0.503 258 Y N -0.433 119.870 120.300 0.005 0.000 2.689 258 Y HA 0.740 5.293 4.550 0.004 0.000 0.333 258 Y C -2.056 173.801 175.900 -0.072 0.000 1.208 258 Y CA -1.975 56.115 58.100 -0.016 0.000 1.055 258 Y CB 1.049 39.507 38.460 -0.004 0.000 1.304 258 Y HN -0.075 nan 8.280 nan 0.000 0.455 259 L N 2.343 123.509 121.223 -0.094 0.000 2.330 259 L HA 0.924 5.266 4.340 0.003 0.000 0.271 259 L C -0.544 176.277 176.870 -0.081 0.000 1.013 259 L CA -1.405 53.280 54.840 -0.258 0.000 0.816 259 L CB 2.020 43.873 42.059 -0.344 0.000 1.287 259 L HN 0.918 nan 8.230 nan 0.000 0.435 260 A N 2.275 124.983 122.820 -0.186 0.000 2.319 260 A HA 0.714 5.036 4.320 0.003 0.000 0.310 260 A C -0.504 176.982 177.584 -0.164 0.000 1.152 260 A CA -0.542 51.412 52.037 -0.139 0.000 0.783 260 A CB 1.424 20.256 19.000 -0.279 0.000 1.184 260 A HN 0.486 nan 8.150 nan 0.000 0.474 261 V N -0.159 119.674 119.914 -0.135 0.000 3.093 261 V HA 0.932 5.054 4.120 0.003 0.000 0.320 261 V C 0.600 176.666 176.094 -0.046 0.000 1.093 261 V CA -0.559 61.666 62.300 -0.126 0.000 1.016 261 V CB 1.194 32.864 31.823 -0.255 0.000 1.096 261 V HN 1.525 nan 8.190 nan 0.000 0.452 262 A N 1.056 123.902 122.820 0.043 0.000 2.388 262 A HA 0.698 5.020 4.320 0.003 0.000 0.257 262 A C 1.531 179.169 177.584 0.090 0.000 1.095 262 A CA 0.073 52.140 52.037 0.050 0.000 0.791 262 A CB 0.549 19.583 19.000 0.057 0.000 1.029 262 A HN 2.047 nan 8.150 nan 0.000 0.489 263 A N 2.071 124.939 122.820 0.079 0.000 2.093 263 A HA 0.013 4.335 4.320 0.003 0.000 0.222 263 A C 1.698 179.322 177.584 0.067 0.000 1.162 263 A CA 2.087 54.183 52.037 0.098 0.000 0.655 263 A CB -0.567 18.420 19.000 -0.022 0.000 0.805 263 A HN 1.540 nan 8.150 nan 0.000 0.461 264 G N -2.422 106.405 108.800 0.044 0.000 3.502 264 G HA2 0.227 4.189 3.960 0.003 0.000 0.267 264 G HA3 0.227 4.189 3.960 0.003 0.000 0.267 264 G C 0.223 175.140 174.900 0.029 0.000 1.090 264 G CA -0.276 44.838 45.100 0.022 0.000 0.795 264 G HN 0.564 nan 8.290 nan 0.000 0.535 265 H N 1.462 120.531 119.070 -0.001 0.000 2.803 265 H HA 0.121 4.679 4.556 0.003 0.000 0.330 265 H C -1.383 173.952 175.328 0.013 0.000 1.057 265 H CA -1.479 54.566 56.048 -0.005 0.000 1.458 265 H CB 2.008 31.756 29.762 -0.023 0.000 1.470 265 H HN -0.063 nan 8.280 nan 0.000 0.560 266 P HA -0.253 nan 4.420 nan 0.000 0.220 266 P C 1.923 179.392 177.300 0.281 0.000 1.155 266 P CA 1.244 64.414 63.100 0.117 0.000 0.880 266 P CB 0.145 31.878 31.700 0.055 0.000 0.790 267 L N -1.171 120.321 121.223 0.449 0.000 2.017 267 L HA -0.189 4.153 4.340 0.003 0.000 0.208 267 L C 2.267 179.177 176.870 0.066 0.000 1.073 267 L CA 2.192 57.055 54.840 0.038 0.000 0.745 267 L CB -0.990 40.808 42.059 -0.435 0.000 0.894 267 L HN -0.082 nan 8.230 nan 0.000 0.432 268 A N -0.838 122.043 122.820 0.101 0.000 1.940 268 A HA -0.298 4.024 4.320 0.003 0.000 0.219 268 A C 2.156 179.809 177.584 0.114 0.000 1.176 268 A CA 2.044 54.139 52.037 0.096 0.000 0.631 268 A CB -0.619 18.443 19.000 0.104 0.000 0.814 268 A HN 0.635 nan 8.150 nan 0.000 0.446 269 Q N -0.787 119.086 119.800 0.122 0.000 2.016 269 Q HA -0.168 4.174 4.340 0.003 0.000 0.200 269 Q C 2.181 178.256 176.000 0.125 0.000 0.978 269 Q CA 2.009 57.874 55.803 0.102 0.000 0.833 269 Q CB -0.163 28.622 28.738 0.078 0.000 0.895 269 Q HN 0.613 nan 8.270 nan 0.000 0.427 270 K N -0.013 120.491 120.400 0.174 0.000 2.160 270 K HA -0.166 4.156 4.320 0.003 0.000 0.206 270 K C 1.592 178.354 176.600 0.271 0.000 1.047 270 K CA 1.494 57.917 56.287 0.227 0.000 0.930 270 K CB -0.225 32.470 32.500 0.326 0.000 0.720 270 K HN 0.242 nan 8.250 nan 0.000 0.450 271 A N -0.170 122.823 122.820 0.288 0.000 2.072 271 A HA 0.202 4.524 4.320 0.003 0.000 0.216 271 A C 2.166 179.799 177.584 0.083 0.000 1.156 271 A CA 1.050 53.220 52.037 0.222 0.000 0.701 271 A CB -0.474 18.668 19.000 0.238 0.000 0.816 271 A HN 0.392 nan 8.150 nan 0.000 0.458 272 A N 0.210 123.080 122.820 0.084 0.000 1.969 272 A HA -0.129 4.194 4.320 0.003 0.000 0.218 272 A C 1.790 179.397 177.584 0.038 0.000 1.169 272 A CA 1.531 53.599 52.037 0.051 0.000 0.635 272 A CB -0.420 18.615 19.000 0.058 0.000 0.810 272 A HN 0.605 nan 8.150 nan 0.000 0.445 273 E N 0.206 120.437 120.200 0.052 0.000 2.070 273 E HA -0.171 4.181 4.350 0.003 0.000 0.197 273 E C 0.230 176.842 176.600 0.019 0.000 1.004 273 E CA 1.309 57.733 56.400 0.039 0.000 0.805 273 E CB -0.084 29.649 29.700 0.054 0.000 0.744 273 E HN 0.513 nan 8.360 nan 0.000 0.451 274 N N 0.540 119.245 118.700 0.008 0.000 2.535 274 N HA 0.113 4.855 4.740 0.003 0.000 0.294 274 N C -1.189 174.297 175.510 -0.039 0.000 1.408 274 N CA 0.062 53.101 53.050 -0.017 0.000 0.927 274 N CB 0.342 38.813 38.487 -0.027 0.000 1.276 274 N HN 0.109 nan 8.380 nan 0.000 0.505 275 N N 0.477 119.160 118.700 -0.029 0.000 2.747 275 N HA 0.177 4.919 4.740 0.003 0.000 0.262 275 N C -2.428 173.069 175.510 -0.022 0.000 1.261 275 N CA -1.144 51.880 53.050 -0.044 0.000 0.809 275 N CB 1.738 40.181 38.487 -0.073 0.000 1.450 275 N HN -0.222 nan 8.380 nan 0.000 0.560 276 P HA -0.131 nan 4.420 nan 0.000 0.216 276 P C 0.926 178.231 177.300 0.008 0.000 1.153 276 P CA 0.761 63.861 63.100 -0.001 0.000 0.844 276 P CB 0.290 31.989 31.700 -0.002 0.000 0.787 277 E N -0.326 119.871 120.200 -0.005 0.000 2.204 277 E HA -0.155 4.197 4.350 0.003 0.000 0.195 277 E C 1.866 178.482 176.600 0.026 0.000 0.990 277 E CA 0.609 57.013 56.400 0.007 0.000 0.821 277 E CB -0.404 29.284 29.700 -0.020 0.000 0.750 277 E HN 0.199 nan 8.360 nan 0.000 0.477 278 L N 0.246 121.468 121.223 -0.001 0.000 2.005 278 L HA -0.173 4.169 4.340 0.003 0.000 0.207 278 L C 2.582 179.516 176.870 0.107 0.000 1.072 278 L CA 1.302 56.163 54.840 0.035 0.000 0.744 278 L CB -0.407 41.645 42.059 -0.012 0.000 0.895 278 L HN 0.148 nan 8.230 nan 0.000 0.433 279 A N -0.228 122.630 122.820 0.063 0.000 1.958 279 A HA -0.306 4.016 4.320 0.003 0.000 0.221 279 A C 2.395 180.020 177.584 0.068 0.000 1.178 279 A CA 2.054 54.126 52.037 0.058 0.000 0.642 279 A CB -0.898 18.123 19.000 0.034 0.000 0.816 279 A HN 0.554 nan 8.150 nan 0.000 0.453 280 A N -1.669 121.199 122.820 0.080 0.000 1.933 280 A HA -0.010 4.312 4.320 0.003 0.000 0.218 280 A C 2.049 179.708 177.584 0.125 0.000 1.175 280 A CA 1.607 53.695 52.037 0.086 0.000 0.628 280 A CB -0.600 18.450 19.000 0.084 0.000 0.814 280 A HN 0.726 nan 8.150 nan 0.000 0.444 281 F N 0.325 120.280 119.950 0.008 0.000 2.187 281 F HA 0.008 4.536 4.527 0.002 0.000 0.295 281 F C 1.930 177.740 175.800 0.016 0.000 1.091 281 F CA 1.151 59.162 58.000 0.018 0.000 1.308 281 F CB -0.133 38.872 39.000 0.009 0.000 1.030 281 F HN 0.149 nan 8.300 nan 0.000 0.487 282 I N 0.416 121.028 120.570 0.069 0.000 2.127 282 I HA -0.324 3.848 4.170 0.003 0.000 0.241 282 I C 2.025 178.085 176.117 -0.095 0.000 1.075 282 I CA 1.770 63.049 61.300 -0.035 0.000 1.334 282 I CB -0.629 37.403 38.000 0.053 0.000 1.040 282 I HN 0.120 nan 8.210 nan 0.000 0.405 283 D N 0.370 120.746 120.400 -0.040 0.000 2.178 283 D HA -0.213 4.429 4.640 0.003 0.000 0.201 283 D C 2.022 178.284 176.300 -0.064 0.000 0.980 283 D CA 1.063 55.040 54.000 -0.039 0.000 0.842 283 D CB -0.225 40.570 40.800 -0.008 0.000 0.948 283 D HN 0.425 nan 8.370 nan 0.000 0.472 284 E N 0.200 120.347 120.200 -0.088 0.000 2.106 284 E HA -0.129 4.223 4.350 0.003 0.000 0.192 284 E C 1.718 178.222 176.600 -0.160 0.000 0.984 284 E CA 0.509 56.848 56.400 -0.101 0.000 0.806 284 E CB 0.076 29.730 29.700 -0.078 0.000 0.750 284 E HN 0.187 nan 8.360 nan 0.000 0.458 285 C N 0.841 119.977 119.300 -0.274 0.000 2.491 285 C HA 0.108 4.570 4.460 0.003 0.000 0.277 285 C C 1.275 176.182 174.990 -0.139 0.000 1.455 285 C CA -0.002 58.853 59.018 -0.272 0.000 1.758 285 C CB -1.062 26.427 27.740 -0.420 0.000 1.745 285 C HN 0.215 nan 8.230 nan 0.000 0.558 298 M N 0.310 119.950 119.600 0.066 0.000 2.706 298 M HA 0.886 5.368 4.480 0.003 0.000 0.304 298 M C -0.510 175.854 176.300 0.108 0.000 1.217 298 M CA -0.848 54.505 55.300 0.088 0.000 0.922 298 M CB 0.509 33.173 32.600 0.107 0.000 1.637 298 M HN 0.123 nan 8.290 nan 0.000 0.492 299 E N 2.729 123.005 120.200 0.126 0.000 2.001 299 E HA 0.222 4.574 4.350 0.003 0.000 0.279 299 E C -0.545 176.200 176.600 0.242 0.000 1.045 299 E CA -0.426 56.065 56.400 0.151 0.000 0.833 299 E CB 0.348 30.120 29.700 0.121 0.000 1.077 299 E HN 0.686 nan 8.360 nan 0.000 0.397 300 K N 2.820 123.401 120.400 0.302 0.000 2.511 300 K HA 0.065 4.387 4.320 0.003 0.000 0.280 300 K C -0.146 176.822 176.600 0.613 0.000 1.008 300 K CA 0.422 57.026 56.287 0.528 0.000 1.050 300 K CB 0.823 33.658 32.500 0.559 0.000 0.889 300 K HN 0.157 nan 8.250 nan 0.000 0.484 301 K N 0.582 121.410 120.400 0.714 0.000 2.480 301 K HA 0.662 4.984 4.320 0.003 0.000 0.258 301 K C -0.890 176.060 176.600 0.583 0.000 0.990 301 K CA -0.917 55.779 56.287 0.681 0.000 0.857 301 K CB 2.510 35.394 32.500 0.639 0.000 1.384 301 K HN 0.900 nan 8.250 nan 0.000 0.446 302 G N -0.145 108.661 108.800 0.009 0.000 2.466 302 G HA2 0.491 4.453 3.960 0.003 0.000 0.291 302 G HA3 0.491 4.453 3.960 0.003 0.000 0.291 302 G C -2.010 172.468 174.900 -0.704 0.000 1.460 302 G CA -0.495 44.334 45.100 -0.452 0.000 0.791 302 G HN 0.314 nan 8.290 nan 0.000 0.505 303 V N 1.042 120.470 119.914 -0.809 0.000 2.668 303 V HA 0.366 4.488 4.120 0.003 0.000 0.304 303 V C -0.730 174.486 176.094 -1.463 0.000 1.071 303 V CA -0.885 60.814 62.300 -1.002 0.000 0.894 303 V CB 1.777 33.159 31.823 -0.734 0.000 1.008 303 V HN 0.877 nan 8.190 nan 0.000 0.425 304 D N 3.024 121.954 120.400 -2.450 0.000 2.533 304 D HA -0.035 4.607 4.640 0.003 0.000 0.236 304 D C 1.456 177.211 176.300 -0.908 0.000 1.137 304 D CA 0.940 53.674 54.000 -2.111 0.000 0.867 304 D CB 1.820 41.836 40.800 -1.306 0.000 1.170 304 D HN 0.825 nan 8.370 nan 0.000 0.474 305 T N 1.013 115.213 114.554 -0.591 0.000 3.055 305 T HA 0.163 4.516 4.350 0.003 0.000 0.265 305 T C 1.551 176.098 174.700 -0.256 0.000 1.111 305 T CA 0.825 62.763 62.100 -0.270 0.000 1.118 305 T CB 0.020 68.854 68.868 -0.057 0.000 0.909 305 T HN 0.663 nan 8.240 nan 0.000 0.501 306 G N 0.546 109.166 108.800 -0.301 0.000 2.241 306 G HA2 -0.196 3.766 3.960 0.003 0.000 0.244 306 G HA3 -0.196 3.766 3.960 0.003 0.000 0.244 306 G C -0.075 174.635 174.900 -0.318 0.000 0.998 306 G CA -0.075 44.836 45.100 -0.315 0.000 0.621 306 G HN 0.529 nan 8.290 nan 0.000 0.519 307 F N 0.874 120.747 119.950 -0.128 0.000 2.371 307 F HA 0.730 5.259 4.527 0.003 0.000 0.329 307 F C 0.728 176.486 175.800 -0.070 0.000 1.107 307 F CA -0.251 57.686 58.000 -0.105 0.000 1.137 307 F CB 1.408 40.300 39.000 -0.178 0.000 1.214 307 F HN -0.101 nan 8.300 nan 0.000 0.536 308 K N 1.346 121.872 120.400 0.210 0.000 2.345 308 K HA 0.717 5.040 4.320 0.003 0.000 0.255 308 K C -0.970 175.696 176.600 0.109 0.000 0.934 308 K CA -0.480 55.883 56.287 0.127 0.000 0.801 308 K CB 1.839 34.401 32.500 0.103 0.000 1.137 308 K HN 0.631 nan 8.250 nan 0.000 0.424 309 A N 2.178 125.039 122.820 0.068 0.000 2.295 309 A HA 0.586 4.908 4.320 0.003 0.000 0.318 309 A C -0.715 176.964 177.584 0.159 0.000 1.134 309 A CA -0.664 51.421 52.037 0.079 0.000 0.827 309 A CB 0.879 19.856 19.000 -0.038 0.000 1.136 309 A HN 0.459 nan 8.150 nan 0.000 0.493 310 V N 3.417 123.467 119.914 0.226 0.000 2.383 310 V HA 0.150 4.272 4.120 0.003 0.000 0.275 310 V C 0.351 176.650 176.094 0.343 0.000 1.036 310 V CA -0.506 61.933 62.300 0.232 0.000 0.889 310 V CB 0.918 32.839 31.823 0.164 0.000 0.985 310 V HN 0.906 nan 8.190 nan 0.000 0.459 311 H N 9.197 128.392 119.070 0.208 0.000 2.955 311 H HA 0.154 4.712 4.556 0.003 0.000 0.290 311 H C -1.615 173.758 175.328 0.075 0.000 1.047 311 H CA -1.841 54.318 56.048 0.184 0.000 1.484 311 H CB 1.767 31.549 29.762 0.034 0.000 1.501 311 H HN 0.395 nan 8.280 nan 0.000 0.521 312 P HA -0.082 nan 4.420 nan 0.000 0.226 312 P C 1.281 178.712 177.300 0.218 0.000 1.153 312 P CA 0.695 63.871 63.100 0.127 0.000 0.777 312 P CB 0.706 32.392 31.700 -0.024 0.000 0.794 313 L N -1.795 119.677 121.223 0.414 0.000 2.467 313 L HA 0.104 4.446 4.340 0.003 0.000 0.213 313 L C 2.397 179.304 176.870 0.060 0.000 1.053 313 L CA 0.977 55.974 54.840 0.261 0.000 0.847 313 L CB -0.833 41.441 42.059 0.357 0.000 1.075 313 L HN -0.116 nan 8.230 nan 0.000 0.479 314 T N -1.016 113.445 114.554 -0.155 0.000 2.978 314 T HA 0.080 4.432 4.350 0.003 0.000 0.262 314 T C 1.390 176.024 174.700 -0.110 0.000 1.063 314 T CA 1.278 63.185 62.100 -0.323 0.000 1.140 314 T CB 0.216 68.630 68.868 -0.757 0.000 0.886 314 T HN 0.609 nan 8.240 nan 0.000 0.470 315 G N 1.589 110.390 108.800 0.002 0.000 2.284 315 G HA2 -0.229 3.733 3.960 0.003 0.000 0.230 315 G HA3 -0.229 3.733 3.960 0.003 0.000 0.230 315 G C 0.169 175.099 174.900 0.051 0.000 1.021 315 G CA 0.323 45.445 45.100 0.036 0.000 0.619 315 G HN 0.688 nan 8.290 nan 0.000 0.510 316 E N 1.571 121.785 120.200 0.023 0.000 2.314 316 E HA 0.508 4.860 4.350 0.003 0.000 0.262 316 E C -0.390 176.264 176.600 0.091 0.000 1.093 316 E CA -0.490 55.932 56.400 0.037 0.000 0.908 316 E CB 0.868 30.564 29.700 -0.006 0.000 1.091 316 E HN 0.459 nan 8.360 nan 0.000 0.425 317 E N 1.561 121.808 120.200 0.078 0.000 2.316 317 E HA 0.266 4.618 4.350 0.003 0.000 0.275 317 E C -0.202 176.457 176.600 0.098 0.000 1.029 317 E CA -0.211 56.246 56.400 0.096 0.000 0.871 317 E CB 0.814 30.560 29.700 0.078 0.000 1.022 317 E HN 0.406 nan 8.360 nan 0.000 0.418 318 I N 0.060 120.698 120.570 0.114 0.000 2.646 318 I HA 0.580 4.752 4.170 0.003 0.000 0.299 318 I C -2.602 173.589 176.117 0.123 0.000 1.036 318 I CA -3.154 58.216 61.300 0.117 0.000 1.074 318 I CB 2.099 40.171 38.000 0.121 0.000 1.258 318 I HN 0.224 nan 8.210 nan 0.000 0.430 319 P HA 0.192 nan 4.420 nan 0.000 0.285 319 P C -0.580 176.899 177.300 0.299 0.000 1.259 319 P CA -0.236 63.011 63.100 0.244 0.000 0.794 319 P CB 1.690 33.599 31.700 0.348 0.000 0.940 320 V N 4.451 124.479 119.914 0.191 0.000 2.432 320 V HA 0.221 4.343 4.120 0.003 0.000 0.275 320 V C -0.305 175.887 176.094 0.162 0.000 1.043 320 V CA -0.028 62.348 62.300 0.127 0.000 0.925 320 V CB 0.246 32.045 31.823 -0.040 0.000 0.985 320 V HN 0.570 nan 8.190 nan 0.000 0.466 321 W N 2.707 124.002 121.300 -0.008 0.000 2.656 321 W HA 0.718 5.379 4.660 0.002 0.000 0.327 321 W C 0.135 176.598 176.519 -0.093 0.000 1.041 321 W CA -0.617 56.714 57.345 -0.023 0.000 1.229 321 W CB 1.758 31.289 29.460 0.119 0.000 1.397 321 W HN 0.659 nan 8.180 nan 0.000 0.479 322 A N 2.583 125.391 122.820 -0.020 0.000 2.488 322 A HA 0.704 5.026 4.320 0.003 0.000 0.249 322 A C -0.216 177.393 177.584 0.042 0.000 1.083 322 A CA 0.101 52.141 52.037 0.004 0.000 0.768 322 A CB 0.011 19.019 19.000 0.013 0.000 1.017 322 A HN 0.809 nan 8.150 nan 0.000 0.496 323 A N 2.368 125.188 122.820 -0.001 0.000 2.435 323 A HA 0.599 4.921 4.320 0.003 0.000 0.304 323 A C 0.673 178.201 177.584 -0.093 0.000 1.064 323 A CA -0.416 51.504 52.037 -0.195 0.000 0.727 323 A CB 0.867 19.285 19.000 -0.970 0.000 1.284 323 A HN 0.998 nan 8.150 nan 0.000 0.415 324 N N 0.210 118.949 118.700 0.064 0.000 2.463 324 N HA -0.044 4.698 4.740 0.003 0.000 0.181 324 N C 0.364 175.919 175.510 0.075 0.000 1.078 324 N CA 1.280 54.404 53.050 0.123 0.000 0.902 324 N CB -0.431 38.215 38.487 0.265 0.000 0.970 324 N HN 0.664 nan 8.380 nan 0.000 0.451 325 F N -1.221 118.808 119.950 0.132 0.000 2.647 325 F HA 0.560 5.089 4.527 0.002 0.000 0.300 325 F C -0.333 175.502 175.800 0.057 0.000 1.106 325 F CA -1.154 56.898 58.000 0.086 0.000 1.313 325 F CB -0.209 38.840 39.000 0.083 0.000 1.007 325 F HN -0.258 nan 8.300 nan 0.000 0.536 326 V N 3.149 122.965 119.914 -0.163 0.000 2.417 326 V HA 0.432 4.554 4.120 0.003 0.000 0.291 326 V C -0.047 176.045 176.094 -0.003 0.000 1.024 326 V CA -0.923 61.336 62.300 -0.068 0.000 0.861 326 V CB 1.893 33.614 31.823 -0.171 0.000 0.985 326 V HN 0.243 nan 8.190 nan 0.000 0.436 327 L N 4.360 125.607 121.223 0.040 0.000 2.334 327 L HA 0.460 4.802 4.340 0.003 0.000 0.272 327 L C 1.071 177.946 176.870 0.009 0.000 1.020 327 L CA -0.659 54.199 54.840 0.030 0.000 0.812 327 L CB 1.653 43.748 42.059 0.060 0.000 1.264 327 L HN 0.533 nan 8.230 nan 0.000 0.439 328 M N 0.213 119.795 119.600 -0.029 0.000 2.193 328 M HA 0.027 4.509 4.480 0.003 0.000 0.265 328 M C 0.503 176.732 176.300 -0.119 0.000 1.071 328 M CA 1.028 56.291 55.300 -0.062 0.000 1.140 328 M CB -0.663 31.886 32.600 -0.085 0.000 1.369 328 M HN 0.566 nan 8.290 nan 0.000 0.423 329 E N 0.004 120.082 120.200 -0.205 0.000 2.418 329 E HA -0.031 4.321 4.350 0.003 0.000 0.261 329 E C -0.384 176.002 176.600 -0.357 0.000 1.070 329 E CA 0.205 56.315 56.400 -0.483 0.000 0.931 329 E CB -0.138 29.070 29.700 -0.821 0.000 0.954 329 E HN 0.280 nan 8.360 nan 0.000 0.439 330 Y N -1.190 119.105 120.300 -0.009 0.000 4.469 330 Y HA -0.310 4.242 4.550 0.003 0.000 0.220 330 Y C 0.792 176.680 175.900 -0.020 0.000 1.078 330 Y CA 0.506 58.596 58.100 -0.015 0.000 1.881 330 Y CB -1.810 36.643 38.460 -0.013 0.000 1.608 330 Y HN 0.601 nan 8.280 nan 0.000 0.634 331 G N -1.244 107.590 108.800 0.056 0.000 2.772 331 G HA2 0.412 4.374 3.960 0.003 0.000 0.284 331 G HA3 0.412 4.374 3.960 0.003 0.000 0.284 331 G C 0.461 175.377 174.900 0.027 0.000 1.217 331 G CA -0.137 44.989 45.100 0.044 0.000 0.831 331 G HN 0.259 nan 8.290 nan 0.000 0.523 332 T N -3.004 111.583 114.554 0.055 0.000 3.067 332 T HA 0.385 4.737 4.350 0.003 0.000 0.257 332 T C 1.858 176.617 174.700 0.099 0.000 1.105 332 T CA 1.318 63.461 62.100 0.071 0.000 1.104 332 T CB 0.224 69.153 68.868 0.101 0.000 0.925 332 T HN 2.471 nan 8.240 nan 0.000 0.498 333 G N 0.911 109.768 108.800 0.095 0.000 2.157 333 G HA2 0.145 4.107 3.960 0.003 0.000 0.248 333 G HA3 0.145 4.107 3.960 0.003 0.000 0.248 333 G C 0.132 175.128 174.900 0.160 0.000 0.979 333 G CA -0.285 44.899 45.100 0.140 0.000 0.650 333 G HN 1.423 nan 8.290 nan 0.000 0.529 334 A N -1.144 121.728 122.820 0.085 0.000 2.488 334 A HA 0.959 5.281 4.320 0.003 0.000 0.298 334 A C -0.290 177.289 177.584 -0.009 0.000 1.044 334 A CA 0.032 52.062 52.037 -0.012 0.000 0.693 334 A CB 2.001 20.957 19.000 -0.073 0.000 1.272 334 A HN 1.911 nan 8.150 nan 0.000 0.402 335 V N 0.481 120.358 119.914 -0.062 0.000 2.769 335 V HA 0.832 4.954 4.120 0.003 0.000 0.312 335 V C -0.020 175.992 176.094 -0.136 0.000 1.061 335 V CA -0.942 61.329 62.300 -0.048 0.000 0.931 335 V CB 1.739 33.558 31.823 -0.006 0.000 1.010 335 V HN 1.253 nan 8.190 nan 0.000 0.433 336 M N 4.217 123.760 119.600 -0.094 0.000 2.180 336 M HA 0.770 5.252 4.480 0.003 0.000 0.358 336 M C -0.216 175.981 176.300 -0.172 0.000 1.233 336 M CA -0.115 55.110 55.300 -0.126 0.000 1.114 336 M CB 1.084 33.716 32.600 0.054 0.000 1.594 336 M HN 1.119 nan 8.290 nan 0.000 0.467 337 A N 4.996 127.599 122.820 -0.361 0.000 2.303 337 A HA 0.641 4.963 4.320 0.003 0.000 0.320 337 A C -0.927 176.541 177.584 -0.192 0.000 1.192 337 A CA -0.683 51.106 52.037 -0.414 0.000 0.821 337 A CB 1.173 19.509 19.000 -1.107 0.000 1.188 337 A HN 0.729 nan 8.150 nan 0.000 0.492 338 V N 5.747 125.662 119.914 0.002 0.000 2.235 338 V HA 0.237 4.359 4.120 0.003 0.000 0.266 338 V C -1.584 174.619 176.094 0.181 0.000 1.055 338 V CA -0.900 61.476 62.300 0.127 0.000 0.844 338 V CB 1.127 33.058 31.823 0.181 0.000 1.097 338 V HN 0.843 nan 8.190 nan 0.000 0.453 339 P HA -0.079 nan 4.420 nan 0.000 0.225 339 P C 1.616 179.018 177.300 0.171 0.000 1.148 339 P CA 1.104 64.334 63.100 0.218 0.000 0.779 339 P CB 0.372 32.203 31.700 0.219 0.000 0.780 340 G N -0.608 108.261 108.800 0.115 0.000 2.448 340 G HA2 -0.177 3.785 3.960 0.003 0.000 0.219 340 G HA3 -0.177 3.785 3.960 0.003 0.000 0.219 340 G C 1.016 175.644 174.900 -0.453 0.000 1.127 340 G CA 0.595 45.628 45.100 -0.113 0.000 0.766 340 G HN 0.422 nan 8.290 nan 0.000 0.552 341 H N -1.111 118.059 119.070 0.168 0.000 2.904 341 H HA 0.195 4.753 4.556 0.004 0.000 0.242 341 H C -1.147 174.246 175.328 0.109 0.000 1.193 341 H CA -0.298 55.829 56.048 0.132 0.000 0.946 341 H CB 1.058 30.895 29.762 0.126 0.000 2.135 341 H HN 0.325 nan 8.280 nan 0.000 0.652 342 D N 1.307 121.813 120.400 0.177 0.000 2.764 342 D HA -0.007 4.635 4.640 0.003 0.000 0.227 342 D C 0.667 177.040 176.300 0.122 0.000 1.347 342 D CA -0.283 53.794 54.000 0.129 0.000 0.953 342 D CB 2.302 43.174 40.800 0.119 0.000 1.476 342 D HN -0.047 nan 8.370 nan 0.000 0.585 343 Q N 3.406 123.246 119.800 0.066 0.000 2.096 343 Q HA -0.130 4.212 4.340 0.003 0.000 0.204 343 Q C 1.955 178.001 176.000 0.076 0.000 0.982 343 Q CA 1.742 57.570 55.803 0.040 0.000 0.850 343 Q CB -0.054 28.670 28.738 -0.023 0.000 0.901 343 Q HN 0.608 nan 8.270 nan 0.000 0.422 344 R N -0.198 120.318 120.500 0.026 0.000 2.073 344 R HA -0.158 4.184 4.340 0.003 0.000 0.234 344 R C 1.355 177.696 176.300 0.068 0.000 1.134 344 R CA 1.799 57.876 56.100 -0.038 0.000 0.952 344 R CB -0.240 29.947 30.300 -0.188 0.000 0.850 344 R HN 0.301 nan 8.270 nan 0.000 0.433 345 D N -0.296 120.179 120.400 0.124 0.000 2.092 345 D HA -0.218 4.424 4.640 0.003 0.000 0.193 345 D C 1.605 178.113 176.300 0.347 0.000 0.994 345 D CA 1.315 55.461 54.000 0.244 0.000 0.828 345 D CB -0.653 40.250 40.800 0.172 0.000 0.963 345 D HN 0.243 nan 8.370 nan 0.000 0.450 346 Y N 1.928 122.313 120.300 0.142 0.000 2.014 346 Y HA -0.292 4.259 4.550 0.003 0.000 0.272 346 Y C 2.189 178.147 175.900 0.097 0.000 1.164 346 Y CA 2.207 60.366 58.100 0.099 0.000 1.114 346 Y CB -0.407 38.077 38.460 0.039 0.000 0.961 346 Y HN 0.024 nan 8.280 nan 0.000 0.489 347 E N -0.974 119.495 120.200 0.449 0.000 2.160 347 E HA -0.250 4.102 4.350 0.003 0.000 0.195 347 E C 2.036 178.753 176.600 0.196 0.000 0.991 347 E CA 1.270 57.857 56.400 0.312 0.000 0.810 347 E CB -0.480 29.344 29.700 0.207 0.000 0.742 347 E HN 0.574 nan 8.360 nan 0.000 0.466 348 F N 1.155 121.170 119.950 0.109 0.000 2.113 348 F HA -0.163 4.367 4.527 0.004 0.000 0.297 348 F C 2.269 178.042 175.800 -0.044 0.000 1.103 348 F CA 1.384 59.466 58.000 0.138 0.000 1.248 348 F CB -0.226 38.941 39.000 0.278 0.000 0.999 348 F HN -0.038 nan 8.300 nan 0.000 0.475 349 A N -0.261 122.524 122.820 -0.058 0.000 1.865 349 A HA -0.197 4.126 4.320 0.003 0.000 0.217 349 A C 2.325 179.714 177.584 -0.324 0.000 1.191 349 A CA 2.170 54.003 52.037 -0.341 0.000 0.623 349 A CB -1.401 17.417 19.000 -0.304 0.000 0.826 349 A HN 0.447 nan 8.150 nan 0.000 0.444 350 S N -0.177 115.355 115.700 -0.282 0.000 2.380 350 S HA -0.308 4.164 4.470 0.003 0.000 0.229 350 S C 2.035 176.490 174.600 -0.242 0.000 1.050 350 S CA 2.188 60.249 58.200 -0.232 0.000 1.100 350 S CB -0.418 62.716 63.200 -0.110 0.000 0.984 350 S HN 0.732 nan 8.310 nan 0.000 0.434 351 K N 0.032 120.264 120.400 -0.280 0.000 2.063 351 K HA -0.135 4.187 4.320 0.003 0.000 0.208 351 K C 1.353 177.555 176.600 -0.664 0.000 1.048 351 K CA 1.626 57.632 56.287 -0.468 0.000 0.928 351 K CB -0.230 31.947 32.500 -0.537 0.000 0.713 351 K HN 0.479 nan 8.250 nan 0.000 0.442 352 Y N -0.554 119.441 120.300 -0.508 0.000 2.467 352 Y HA 0.276 4.829 4.550 0.004 0.000 0.250 352 Y C 0.575 176.219 175.900 -0.426 0.000 1.155 352 Y CA 0.090 57.854 58.100 -0.561 0.000 1.249 352 Y CB 1.432 39.229 38.460 -1.106 0.000 1.146 352 Y HN 0.280 nan 8.280 nan 0.000 0.524 353 G N 1.694 110.334 108.800 -0.268 0.000 2.546 353 G HA2 -0.229 3.733 3.960 0.003 0.000 0.285 353 G HA3 -0.229 3.733 3.960 0.003 0.000 0.285 353 G C -0.842 173.922 174.900 -0.227 0.000 1.105 353 G CA -0.280 44.700 45.100 -0.200 0.000 1.189 353 G HN 0.239 nan 8.290 nan 0.000 0.534 354 L N -0.105 120.938 121.223 -0.300 0.000 2.381 354 L HA 0.443 4.785 4.340 0.003 0.000 0.268 354 L C 0.535 177.287 176.870 -0.198 0.000 0.997 354 L CA -1.458 53.201 54.840 -0.301 0.000 0.818 354 L CB 1.829 43.541 42.059 -0.577 0.000 1.310 354 L HN 0.227 nan 8.230 nan 0.000 0.416 355 N N 2.326 120.960 118.700 -0.111 0.000 2.332 355 N HA 0.018 4.760 4.740 0.003 0.000 0.274 355 N C -0.817 174.664 175.510 -0.048 0.000 1.351 355 N CA 0.505 53.519 53.050 -0.060 0.000 0.875 355 N CB 0.066 38.543 38.487 -0.017 0.000 1.140 355 N HN 0.386 nan 8.380 nan 0.000 0.489 356 I N 3.217 123.741 120.570 -0.077 0.000 2.291 356 I HA 0.143 4.315 4.170 0.003 0.000 0.290 356 I C 0.512 176.624 176.117 -0.008 0.000 1.050 356 I CA -0.400 60.857 61.300 -0.071 0.000 1.245 356 I CB 0.636 38.524 38.000 -0.188 0.000 1.405 356 I HN 0.372 nan 8.210 nan 0.000 0.478 357 K N 9.173 129.596 120.400 0.039 0.000 2.307 357 K HA 0.537 4.859 4.320 0.003 0.000 0.263 357 K C -2.674 174.011 176.600 0.142 0.000 0.973 357 K CA -1.720 54.603 56.287 0.060 0.000 0.846 357 K CB 1.603 34.123 32.500 0.035 0.000 1.100 357 K HN 0.153 nan 8.250 nan 0.000 0.438 358 P HA 0.082 nan 4.420 nan 0.000 0.292 358 P C 0.078 177.625 177.300 0.412 0.000 1.287 358 P CA -0.526 62.836 63.100 0.435 0.000 0.800 358 P CB 1.441 33.419 31.700 0.463 0.000 0.945 359 V N 0.322 120.583 119.914 0.578 0.000 3.451 359 V HA 0.406 4.528 4.120 0.003 0.000 0.288 359 V C 0.393 176.727 176.094 0.400 0.000 1.502 359 V CA 0.078 62.507 62.300 0.214 0.000 1.026 359 V CB -0.457 31.384 31.823 0.030 0.000 0.840 359 V HN 0.170 nan 8.190 nan 0.000 0.437 360 I N 1.467 122.253 120.570 0.361 0.000 2.474 360 I HA 0.483 4.655 4.170 0.003 0.000 0.294 360 I C -0.444 175.754 176.117 0.136 0.000 1.005 360 I CA -0.635 60.775 61.300 0.182 0.000 1.113 360 I CB 2.174 40.113 38.000 -0.101 0.000 1.289 360 I HN 0.027 nan 8.210 nan 0.000 0.436 361 L N 5.371 126.581 121.223 -0.022 0.000 2.326 361 L HA 0.557 4.899 4.340 0.003 0.000 0.278 361 L C 0.877 177.713 176.870 -0.058 0.000 1.092 361 L CA -0.460 54.275 54.840 -0.175 0.000 0.810 361 L CB 1.077 43.027 42.059 -0.181 0.000 1.153 361 L HN 0.768 nan 8.230 nan 0.000 0.439 362 A N 2.696 125.473 122.820 -0.071 0.000 2.532 362 A HA 0.189 4.511 4.320 0.003 0.000 0.248 362 A C 1.446 179.016 177.584 -0.023 0.000 1.118 362 A CA 0.726 52.745 52.037 -0.030 0.000 0.805 362 A CB -0.034 18.943 19.000 -0.039 0.000 1.068 362 A HN 0.976 nan 8.150 nan 0.000 0.518 363 A N -0.023 122.790 122.820 -0.012 0.000 1.933 363 A HA -0.135 4.187 4.320 0.003 0.000 0.218 363 A C 1.366 178.942 177.584 -0.013 0.000 1.175 363 A CA 2.145 54.178 52.037 -0.008 0.000 0.628 363 A CB -0.876 18.120 19.000 -0.006 0.000 0.814 363 A HN 0.984 nan 8.150 nan 0.000 0.444 364 D N -2.511 117.878 120.400 -0.020 0.000 2.324 364 D HA 0.329 4.971 4.640 0.003 0.000 0.235 364 D C 1.089 177.372 176.300 -0.030 0.000 1.095 364 D CA 0.823 54.811 54.000 -0.021 0.000 0.871 364 D CB -0.470 40.318 40.800 -0.020 0.000 0.906 364 D HN 0.673 nan 8.370 nan 0.000 0.522 365 G N -0.073 108.702 108.800 -0.041 0.000 2.184 365 G HA2 -0.321 3.641 3.960 0.003 0.000 0.264 365 G HA3 -0.321 3.641 3.960 0.003 0.000 0.264 365 G C 0.459 175.303 174.900 -0.093 0.000 0.975 365 G CA 0.569 45.635 45.100 -0.056 0.000 0.642 365 G HN 0.873 nan 8.290 nan 0.000 0.536 366 S N -0.322 115.322 115.700 -0.094 0.000 2.652 366 S HA 0.583 5.056 4.470 0.003 0.000 0.270 366 S C 0.216 174.693 174.600 -0.206 0.000 1.243 366 S CA -0.101 58.030 58.200 -0.115 0.000 0.999 366 S CB 1.235 64.395 63.200 -0.068 0.000 0.973 366 S HN 0.405 nan 8.310 nan 0.000 0.544 367 E N 2.641 122.708 120.200 -0.222 0.000 2.324 367 E HA 0.235 4.587 4.350 0.003 0.000 0.271 367 E C -1.929 174.600 176.600 -0.118 0.000 1.028 367 E CA -1.532 54.697 56.400 -0.284 0.000 0.890 367 E CB -0.070 29.539 29.700 -0.151 0.000 1.004 367 E HN 0.551 nan 8.360 nan 0.000 0.431 368 P HA -0.059 nan 4.420 nan 0.000 0.268 368 P C -0.524 176.786 177.300 0.017 0.000 1.208 368 P CA -0.061 63.033 63.100 -0.011 0.000 0.777 368 P CB 0.574 32.298 31.700 0.040 0.000 0.875 369 D N 1.708 122.115 120.400 0.012 0.000 2.393 369 D HA 0.129 4.771 4.640 0.003 0.000 0.232 369 D C 0.490 176.811 176.300 0.035 0.000 1.192 369 D CA -0.082 53.931 54.000 0.021 0.000 0.882 369 D CB -0.231 40.574 40.800 0.008 0.000 1.038 369 D HN 0.212 nan 8.370 nan 0.000 0.499 370 L N 2.840 124.105 121.223 0.070 0.000 2.769 370 L HA 0.059 4.401 4.340 0.003 0.000 0.240 370 L C 1.898 178.885 176.870 0.195 0.000 1.163 370 L CA -0.028 54.895 54.840 0.139 0.000 0.962 370 L CB -0.009 42.128 42.059 0.130 0.000 1.258 370 L HN 0.331 nan 8.230 nan 0.000 0.513 371 S N -0.762 115.007 115.700 0.115 0.000 2.414 371 S HA -0.142 4.330 4.470 0.003 0.000 0.227 371 S C 1.979 176.659 174.600 0.134 0.000 1.022 371 S CA 1.145 59.408 58.200 0.105 0.000 0.958 371 S CB -0.010 63.223 63.200 0.054 0.000 0.797 371 S HN 0.471 nan 8.310 nan 0.000 0.493 372 Q N 1.050 120.900 119.800 0.084 0.000 2.287 372 Q HA 0.357 4.699 4.340 0.003 0.000 0.201 372 Q C 1.137 177.066 176.000 -0.118 0.000 0.946 372 Q CA 0.874 56.687 55.803 0.017 0.000 0.868 372 Q CB -0.470 28.251 28.738 -0.029 0.000 0.967 372 Q HN 0.974 nan 8.270 nan 0.000 0.516 373 Q N -3.117 116.509 119.800 -0.290 0.000 2.685 373 Q HA 0.756 5.098 4.340 0.003 0.000 0.301 373 Q C -1.024 174.581 176.000 -0.659 0.000 0.924 373 Q CA -0.553 54.733 55.803 -0.861 0.000 0.755 373 Q CB 1.300 29.760 28.738 -0.464 0.000 1.470 373 Q HN 0.523 nan 8.270 nan 0.000 0.434 374 A N 0.634 123.019 122.820 -0.724 0.000 2.366 374 A HA 0.475 4.797 4.320 0.003 0.000 0.249 374 A C -0.635 176.888 177.584 -0.101 0.000 1.084 374 A CA -0.461 51.491 52.037 -0.142 0.000 0.794 374 A CB 0.264 19.273 19.000 0.016 0.000 1.034 374 A HN 0.597 nan 8.150 nan 0.000 0.491 375 L N 2.154 123.337 121.223 -0.065 0.000 2.321 375 L HA 0.339 4.681 4.340 0.003 0.000 0.272 375 L C 1.256 178.202 176.870 0.127 0.000 1.050 375 L CA 0.249 55.099 54.840 0.017 0.000 0.893 375 L CB 0.776 42.863 42.059 0.047 0.000 1.272 375 L HN 0.783 nan 8.230 nan 0.000 0.435 376 T N -0.911 113.692 114.554 0.081 0.000 3.324 376 T HA 0.248 4.600 4.350 0.003 0.000 0.250 376 T C 0.411 175.165 174.700 0.090 0.000 1.059 376 T CA -0.445 61.715 62.100 0.101 0.000 0.951 376 T CB -0.470 68.429 68.868 0.053 0.000 1.030 376 T HN 0.419 nan 8.240 nan 0.000 0.576 377 E N 1.471 121.731 120.200 0.101 0.000 2.280 377 E HA 0.392 4.744 4.350 0.003 0.000 0.264 377 E C -0.447 176.195 176.600 0.069 0.000 1.064 377 E CA -0.633 55.804 56.400 0.063 0.000 0.900 377 E CB 1.145 30.874 29.700 0.047 0.000 1.123 377 E HN 0.380 nan 8.360 nan 0.000 0.418 378 K N 0.643 121.055 120.400 0.021 0.000 2.281 378 K HA 0.488 4.810 4.320 0.003 0.000 0.272 378 K C -0.002 176.621 176.600 0.038 0.000 1.048 378 K CA -0.326 55.972 56.287 0.018 0.000 0.898 378 K CB 1.331 33.747 32.500 -0.140 0.000 1.128 378 K HN 0.593 nan 8.250 nan 0.000 0.460 379 G N 1.237 110.081 108.800 0.073 0.000 3.247 379 G HA2 0.469 4.431 3.960 0.003 0.000 0.226 379 G HA3 0.469 4.431 3.960 0.003 0.000 0.226 379 G C -0.939 174.012 174.900 0.084 0.000 1.220 379 G CA -0.460 44.679 45.100 0.064 0.000 0.875 379 G HN 0.303 nan 8.290 nan 0.000 0.606 380 V N 0.597 120.552 119.914 0.069 0.000 2.716 380 V HA 0.430 4.552 4.120 0.003 0.000 0.304 380 V C 0.160 176.326 176.094 0.119 0.000 1.053 380 V CA -0.624 61.728 62.300 0.085 0.000 0.984 380 V CB 1.590 33.453 31.823 0.067 0.000 1.021 380 V HN 0.443 nan 8.190 nan 0.000 0.467 381 L N 4.173 125.483 121.223 0.145 0.000 2.326 381 L HA 0.537 4.879 4.340 0.003 0.000 0.278 381 L C -0.448 176.599 176.870 0.294 0.000 1.092 381 L CA -0.003 54.958 54.840 0.201 0.000 0.810 381 L CB 1.000 43.152 42.059 0.156 0.000 1.153 381 L HN 0.771 nan 8.230 nan 0.000 0.439 382 F N 2.031 122.012 119.950 0.052 0.000 2.685 382 F HA 0.454 4.983 4.527 0.003 0.000 0.315 382 F C 0.348 176.179 175.800 0.052 0.000 1.126 382 F CA -1.686 56.344 58.000 0.051 0.000 0.950 382 F CB 0.779 39.809 39.000 0.049 0.000 1.360 382 F HN 0.486 nan 8.300 nan 0.000 0.469 383 N N -0.015 118.339 118.700 -0.576 0.000 2.708 383 N HA -0.220 4.522 4.740 0.003 0.000 0.251 383 N C -0.153 175.182 175.510 -0.291 0.000 1.123 383 N CA 1.264 53.943 53.050 -0.620 0.000 0.739 383 N CB -1.265 36.528 38.487 -1.157 0.000 1.113 383 N HN 0.638 nan 8.380 nan 0.000 0.561 384 S N -1.408 114.215 115.700 -0.128 0.000 2.749 384 S HA 0.539 5.011 4.470 0.003 0.000 0.246 384 S C 1.093 175.724 174.600 0.052 0.000 1.023 384 S CA 0.227 58.426 58.200 -0.001 0.000 1.012 384 S CB 0.617 63.872 63.200 0.093 0.000 0.942 384 S HN 0.933 nan 8.310 nan 0.000 0.531 385 G N 3.601 112.381 108.800 -0.033 0.000 2.536 385 G HA2 -0.382 3.580 3.960 0.003 0.000 0.280 385 G HA3 -0.382 3.580 3.960 0.003 0.000 0.280 385 G C 0.670 175.495 174.900 -0.125 0.000 1.152 385 G CA 0.460 45.514 45.100 -0.076 0.000 0.970 385 G HN 0.575 nan 8.290 nan 0.000 0.549 386 E N 0.351 120.371 120.200 -0.299 0.000 2.401 386 E HA 0.100 4.452 4.350 0.003 0.000 0.199 386 E C 1.739 178.087 176.600 -0.420 0.000 1.023 386 E CA 1.605 57.755 56.400 -0.416 0.000 0.859 386 E CB -0.197 29.158 29.700 -0.574 0.000 0.780 386 E HN 0.470 nan 8.360 nan 0.000 0.523 387 F N 1.223 121.176 119.950 0.005 0.000 2.693 387 F HA 0.238 4.768 4.527 0.003 0.000 0.303 387 F C 0.360 176.177 175.800 0.027 0.000 1.097 387 F CA -0.785 57.225 58.000 0.017 0.000 1.330 387 F CB -0.329 38.682 39.000 0.019 0.000 1.067 387 F HN -0.175 nan 8.300 nan 0.000 0.565 388 N N 0.875 119.652 118.700 0.128 0.000 2.407 388 N HA 0.210 4.952 4.740 0.003 0.000 0.250 388 N C 1.435 177.013 175.510 0.113 0.000 1.236 388 N CA 1.322 54.444 53.050 0.119 0.000 0.879 388 N CB 0.610 39.143 38.487 0.078 0.000 1.088 388 N HN 0.417 nan 8.380 nan 0.000 0.450 389 G N 0.467 109.342 108.800 0.125 0.000 2.179 389 G HA2 -0.260 3.702 3.960 0.003 0.000 0.260 389 G HA3 -0.260 3.702 3.960 0.003 0.000 0.260 389 G C -0.104 174.853 174.900 0.094 0.000 0.977 389 G CA 0.047 45.206 45.100 0.100 0.000 0.641 389 G HN 0.462 nan 8.290 nan 0.000 0.533 390 L N 1.713 123.003 121.223 0.112 0.000 2.334 390 L HA 0.550 4.892 4.340 0.003 0.000 0.277 390 L C 0.463 177.392 176.870 0.097 0.000 1.075 390 L CA -1.042 53.859 54.840 0.103 0.000 0.804 390 L CB 0.905 43.038 42.059 0.123 0.000 1.174 390 L HN 0.301 nan 8.230 nan 0.000 0.438 391 D N -0.611 119.842 120.400 0.088 0.000 2.358 391 D HA -0.046 4.596 4.640 0.003 0.000 0.244 391 D C 1.151 177.524 176.300 0.122 0.000 1.163 391 D CA -0.332 53.729 54.000 0.101 0.000 0.945 391 D CB 0.324 41.179 40.800 0.091 0.000 1.152 391 D HN 0.568 nan 8.370 nan 0.000 0.451 392 H N 0.142 119.242 119.070 0.049 0.000 2.407 392 H HA -0.251 4.307 4.556 0.003 0.000 0.293 392 H C 1.138 176.515 175.328 0.081 0.000 1.122 392 H CA 2.160 58.245 56.048 0.061 0.000 1.232 392 H CB 0.366 30.154 29.762 0.043 0.000 1.361 392 H HN 0.556 nan 8.280 nan 0.000 0.498 393 E N 0.098 120.377 120.200 0.132 0.000 2.028 393 E HA -0.039 4.313 4.350 0.003 0.000 0.190 393 E C 2.371 178.990 176.600 0.032 0.000 0.984 393 E CA 0.894 57.331 56.400 0.061 0.000 0.800 393 E CB -0.186 29.567 29.700 0.088 0.000 0.758 393 E HN 0.587 nan 8.360 nan 0.000 0.448 394 A N 0.949 123.801 122.820 0.053 0.000 2.016 394 A HA 0.073 4.395 4.320 0.003 0.000 0.217 394 A C 2.277 179.897 177.584 0.060 0.000 1.162 394 A CA 1.419 53.493 52.037 0.061 0.000 0.662 394 A CB -0.266 18.775 19.000 0.067 0.000 0.812 394 A HN 0.264 nan 8.150 nan 0.000 0.450 395 A N -0.735 122.108 122.820 0.038 0.000 1.873 395 A HA -0.002 4.321 4.320 0.003 0.000 0.215 395 A C 1.957 179.485 177.584 -0.093 0.000 1.186 395 A CA 1.458 53.485 52.037 -0.016 0.000 0.616 395 A CB -0.811 18.183 19.000 -0.010 0.000 0.823 395 A HN 0.607 nan 8.150 nan 0.000 0.442 396 F N 1.852 121.651 119.950 -0.251 0.000 2.063 396 F HA -0.327 4.202 4.527 0.003 0.000 0.298 396 F C 2.199 177.884 175.800 -0.191 0.000 1.105 396 F CA 2.438 60.278 58.000 -0.267 0.000 1.215 396 F CB -0.318 38.485 39.000 -0.329 0.000 0.972 396 F HN 0.256 nan 8.300 nan 0.000 0.483 397 N N 0.561 119.385 118.700 0.207 0.000 2.058 397 N HA -0.173 4.569 4.740 0.003 0.000 0.191 397 N C 2.046 177.556 175.510 0.000 0.000 1.037 397 N CA 1.538 54.667 53.050 0.130 0.000 0.848 397 N CB -0.977 37.580 38.487 0.117 0.000 1.021 397 N HN 0.435 nan 8.380 nan 0.000 0.422 398 A N 2.034 124.850 122.820 -0.006 0.000 1.851 398 A HA -0.131 4.191 4.320 0.003 0.000 0.216 398 A C 2.383 179.881 177.584 -0.143 0.000 1.195 398 A CA 1.242 53.297 52.037 0.030 0.000 0.622 398 A CB -0.916 18.192 19.000 0.180 0.000 0.831 398 A HN 0.217 nan 8.150 nan 0.000 0.444 399 I N -0.309 119.965 120.570 -0.494 0.000 2.163 399 I HA -0.330 3.842 4.170 0.003 0.000 0.243 399 I C 3.008 178.915 176.117 -0.350 0.000 1.085 399 I CA 1.226 62.153 61.300 -0.622 0.000 1.347 399 I CB -0.512 37.101 38.000 -0.645 0.000 1.044 399 I HN 0.400 nan 8.210 nan 0.000 0.408 400 A N 0.608 123.217 122.820 -0.353 0.000 1.883 400 A HA -0.253 4.069 4.320 0.003 0.000 0.217 400 A C 1.955 179.446 177.584 -0.155 0.000 1.186 400 A CA 2.207 54.062 52.037 -0.304 0.000 0.624 400 A CB -0.636 18.165 19.000 -0.332 0.000 0.822 400 A HN 0.354 nan 8.150 nan 0.000 0.444 401 D N -0.588 119.763 120.400 -0.082 0.000 2.117 401 D HA -0.124 4.518 4.640 0.003 0.000 0.197 401 D C 1.923 178.221 176.300 -0.003 0.000 0.987 401 D CA 1.561 55.549 54.000 -0.020 0.000 0.829 401 D CB -0.209 40.604 40.800 0.021 0.000 0.961 401 D HN 0.370 nan 8.370 nan 0.000 0.460 402 K N 0.519 120.931 120.400 0.021 0.000 2.009 402 K HA -0.051 4.271 4.320 0.003 0.000 0.210 402 K C 2.118 178.729 176.600 0.017 0.000 1.049 402 K CA 0.857 57.191 56.287 0.077 0.000 0.929 402 K CB -0.424 32.211 32.500 0.225 0.000 0.714 402 K HN 0.101 nan 8.250 nan 0.000 0.440 403 L N -0.280 120.913 121.223 -0.051 0.000 2.201 403 L HA -0.125 4.217 4.340 0.003 0.000 0.212 403 L C 2.255 179.074 176.870 -0.086 0.000 1.105 403 L CA 1.293 56.077 54.840 -0.093 0.000 0.775 403 L CB -0.641 41.294 42.059 -0.206 0.000 0.913 403 L HN 0.191 nan 8.230 nan 0.000 0.440 404 T N 0.003 114.512 114.554 -0.076 0.000 2.701 404 T HA -0.151 4.201 4.350 0.003 0.000 0.263 404 T C 2.098 176.781 174.700 -0.028 0.000 1.040 404 T CA 1.446 63.514 62.100 -0.053 0.000 1.147 404 T CB -0.202 68.640 68.868 -0.043 0.000 0.865 404 T HN 0.436 nan 8.240 nan 0.000 0.426 405 A N 1.238 124.050 122.820 -0.013 0.000 1.908 405 A HA -0.080 4.242 4.320 0.003 0.000 0.218 405 A C 2.229 179.812 177.584 -0.002 0.000 1.181 405 A CA 1.655 53.693 52.037 0.000 0.000 0.627 405 A CB -0.667 18.343 19.000 0.015 0.000 0.818 405 A HN 0.508 nan 8.150 nan 0.000 0.445 406 M N -1.421 118.177 119.600 -0.004 0.000 2.562 406 M HA 0.123 4.605 4.480 0.003 0.000 0.257 406 M C 1.375 177.663 176.300 -0.019 0.000 1.099 406 M CA 0.804 56.101 55.300 -0.006 0.000 1.099 406 M CB 0.019 32.618 32.600 -0.000 0.000 1.427 406 M HN 0.640 nan 8.290 nan 0.000 0.489 407 G N 0.205 108.987 108.800 -0.030 0.000 2.179 407 G HA2 -0.216 3.746 3.960 0.003 0.000 0.257 407 G HA3 -0.216 3.746 3.960 0.003 0.000 0.257 407 G C 0.582 175.451 174.900 -0.052 0.000 1.010 407 G CA 0.322 45.401 45.100 -0.035 0.000 0.736 407 G HN 0.359 nan 8.290 nan 0.000 0.513 408 V N -0.498 119.369 119.914 -0.077 0.000 2.685 408 V HA 0.467 4.589 4.120 0.003 0.000 0.244 408 V C 1.820 177.817 176.094 -0.161 0.000 1.054 408 V CA 1.916 64.144 62.300 -0.120 0.000 1.076 408 V CB 0.442 32.179 31.823 -0.144 0.000 0.725 408 V HN 0.888 nan 8.190 nan 0.000 0.467 409 G N -0.846 107.858 108.800 -0.160 0.000 2.537 409 G HA2 0.655 4.617 3.960 0.003 0.000 0.308 409 G HA3 0.655 4.617 3.960 0.003 0.000 0.308 409 G C -1.428 173.398 174.900 -0.122 0.000 1.237 409 G CA -0.229 44.761 45.100 -0.184 0.000 0.968 409 G HN 0.082 nan 8.290 nan 0.000 0.481 410 E N 0.140 120.277 120.200 -0.106 0.000 2.290 410 E HA 0.243 4.595 4.350 0.003 0.000 0.274 410 E C -0.415 176.158 176.600 -0.046 0.000 0.889 410 E CA -0.695 55.670 56.400 -0.057 0.000 0.760 410 E CB 1.827 31.513 29.700 -0.024 0.000 1.206 410 E HN 0.396 nan 8.360 nan 0.000 0.419 411 R N 2.941 123.424 120.500 -0.029 0.000 2.449 411 R HA 0.125 4.467 4.340 0.003 0.000 0.296 411 R C -0.110 176.228 176.300 0.063 0.000 1.047 411 R CA 0.288 56.395 56.100 0.010 0.000 1.018 411 R CB 0.673 30.994 30.300 0.035 0.000 0.962 411 R HN 0.230 nan 8.270 nan 0.000 0.428 412 K N 0.000 120.477 120.400 0.129 0.000 2.780 412 K HA 0.000 4.322 4.320 0.003 0.000 0.191 412 K CA 0.000 56.387 56.287 0.167 0.000 0.838 412 K CB 0.000 32.663 32.500 0.272 0.000 1.064 412 K HN 0.000 nan 8.250 nan 0.000 0.543