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_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 0.000 176.767 176.600 0.279 0.000 1.382 228 E CA 0.000 56.497 56.400 0.162 0.000 0.976 228 E CB 0.000 29.732 29.700 0.053 0.000 0.812 229 G N 0.996 109.986 108.800 0.317 0.000 2.749 229 G HA2 0.705 4.665 3.960 -0.001 0.000 0.300 229 G HA3 0.705 4.665 3.960 -0.001 0.000 0.300 229 G C -1.389 173.596 174.900 0.142 0.000 1.352 229 G CA -0.355 44.846 45.100 0.169 0.000 0.789 229 G HN 0.516 nan 8.290 nan 0.000 0.509 230 V N 0.041 119.893 119.914 -0.104 0.000 2.760 230 V HA 0.468 4.588 4.120 -0.001 0.000 0.309 230 V C -0.705 175.394 176.094 0.008 0.000 1.077 230 V CA -0.794 61.467 62.300 -0.064 0.000 0.910 230 V CB 1.930 33.599 31.823 -0.258 0.000 1.008 230 V HN 0.759 nan 8.190 nan 0.000 0.424 231 E N 3.735 123.991 120.200 0.092 0.000 2.174 231 E HA 0.616 4.965 4.350 -0.001 0.000 0.282 231 E C -1.187 175.372 176.600 -0.069 0.000 0.992 231 E CA -0.355 56.100 56.400 0.091 0.000 0.803 231 E CB 1.909 31.670 29.700 0.101 0.000 1.090 231 E HN 0.496 nan 8.360 nan 0.000 0.396 232 I N 1.984 122.492 120.570 -0.104 0.000 2.509 232 I HA 0.251 4.420 4.170 -0.001 0.000 0.293 232 I C -0.264 175.750 176.117 -0.173 0.000 1.020 232 I CA -0.565 60.568 61.300 -0.278 0.000 1.088 232 I CB 2.268 39.944 38.000 -0.541 0.000 1.267 232 I HN 0.314 nan 8.210 nan 0.000 0.430 233 T N 5.831 120.235 114.554 -0.249 0.000 2.791 233 T HA 0.542 4.892 4.350 -0.001 0.000 0.288 233 T C -0.574 174.023 174.700 -0.171 0.000 0.999 233 T CA -0.302 61.750 62.100 -0.080 0.000 0.952 233 T CB 0.336 69.185 68.868 -0.031 0.000 0.938 233 T HN 0.092 nan 8.240 nan 0.000 0.444 234 F N 2.427 122.389 119.950 0.020 0.000 2.397 234 F HA 0.468 4.995 4.527 -0.001 0.000 0.331 234 F C 0.999 176.832 175.800 0.056 0.000 1.090 234 F CA -1.136 56.887 58.000 0.039 0.000 1.065 234 F CB 0.921 39.941 39.000 0.033 0.000 1.184 234 F HN 0.320 nan 8.300 nan 0.000 0.499 235 N N 0.756 119.603 118.700 0.246 0.000 2.498 235 N HA 0.483 5.223 4.740 -0.001 0.000 0.287 235 N C -1.146 174.490 175.510 0.210 0.000 1.097 235 N CA -0.248 52.920 53.050 0.197 0.000 0.973 235 N CB 1.813 40.387 38.487 0.146 0.000 1.153 235 N HN 0.221 nan 8.380 nan 0.000 0.472 236 V N 2.394 122.431 119.914 0.205 0.000 2.487 236 V HA 0.278 4.398 4.120 -0.001 0.000 0.298 236 V C -0.163 176.087 176.094 0.259 0.000 1.028 236 V CA -1.106 61.304 62.300 0.184 0.000 0.860 236 V CB 1.573 33.410 31.823 0.023 0.000 0.991 236 V HN 0.512 nan 8.190 nan 0.000 0.427 237 N N 4.067 122.914 118.700 0.245 0.000 2.468 237 N HA 0.136 4.876 4.740 -0.001 0.000 0.265 237 N C 0.052 175.749 175.510 0.311 0.000 1.199 237 N CA 0.373 53.558 53.050 0.225 0.000 0.928 237 N CB 0.133 38.709 38.487 0.148 0.000 1.059 237 N HN 0.749 nan 8.380 nan 0.000 0.467 238 D N 0.642 121.197 120.400 0.258 0.000 2.775 238 D HA -0.271 4.369 4.640 -0.001 0.000 0.235 238 D C -0.909 175.688 176.300 0.494 0.000 1.120 238 D CA 0.842 55.004 54.000 0.270 0.000 0.708 238 D CB -1.762 39.124 40.800 0.145 0.000 1.084 238 D HN 0.615 nan 8.370 nan 0.000 0.434 239 Y N -0.138 120.304 120.300 0.236 0.000 2.401 239 Y HA 0.273 4.823 4.550 -0.001 0.000 0.330 239 Y C 0.296 176.234 175.900 0.064 0.000 1.071 239 Y CA -0.830 57.359 58.100 0.149 0.000 1.049 239 Y CB 1.434 39.884 38.460 -0.016 0.000 1.239 239 Y HN -0.339 nan 8.280 nan 0.000 0.437 240 D N 2.319 122.484 120.400 -0.392 0.000 2.224 240 D HA -0.071 4.568 4.640 -0.001 0.000 0.205 240 D C 0.210 176.324 176.300 -0.310 0.000 0.965 240 D CA 1.104 54.938 54.000 -0.277 0.000 0.852 240 D CB 0.263 40.927 40.800 -0.228 0.000 0.947 240 D HN 0.439 nan 8.370 nan 0.000 0.494 241 N N 0.006 118.329 118.700 -0.628 0.000 2.448 241 N HA 0.190 4.929 4.740 -0.001 0.000 0.274 241 N C 0.165 175.745 175.510 0.117 0.000 1.239 241 N CA 0.071 52.975 53.050 -0.242 0.000 0.982 241 N CB 1.254 39.611 38.487 -0.217 0.000 1.199 241 N HN 0.055 nan 8.380 nan 0.000 0.576 242 T N -1.881 112.780 114.554 0.178 0.000 2.948 242 T HA 0.560 4.910 4.350 -0.001 0.000 0.285 242 T C 0.146 175.003 174.700 0.262 0.000 1.019 242 T CA -0.767 61.466 62.100 0.222 0.000 1.013 242 T CB 0.891 69.843 68.868 0.140 0.000 1.117 242 T HN 0.227 nan 8.240 nan 0.000 0.533 243 L N 1.083 122.436 121.223 0.217 0.000 2.307 243 L HA 0.540 4.879 4.340 -0.001 0.000 0.284 243 L C -0.362 176.648 176.870 0.234 0.000 1.023 243 L CA -0.623 54.316 54.840 0.166 0.000 0.810 243 L CB 1.927 43.998 42.059 0.020 0.000 1.231 243 L HN 0.888 nan 8.230 nan 0.000 0.423 244 T N 2.926 117.594 114.554 0.189 0.000 2.824 244 T HA 0.563 4.912 4.350 -0.001 0.000 0.282 244 T C -0.478 174.324 174.700 0.171 0.000 0.993 244 T CA -0.381 61.831 62.100 0.187 0.000 0.967 244 T CB 2.171 71.117 68.868 0.129 0.000 0.960 244 T HN 0.177 nan 8.240 nan 0.000 0.441 245 V N 2.832 122.873 119.914 0.210 0.000 2.864 245 V HA 0.564 4.683 4.120 -0.001 0.000 0.314 245 V C -1.330 174.874 176.094 0.184 0.000 1.073 245 V CA -0.980 61.429 62.300 0.181 0.000 0.956 245 V CB 2.109 34.068 31.823 0.226 0.000 1.023 245 V HN 0.841 nan 8.190 nan 0.000 0.435 246 Y N 1.745 122.064 120.300 0.032 0.000 2.393 246 Y HA 0.724 5.273 4.550 -0.001 0.000 0.341 246 Y C -0.104 175.799 175.900 0.004 0.000 0.988 246 Y CA -0.267 57.838 58.100 0.008 0.000 1.078 246 Y CB 1.988 40.462 38.460 0.024 0.000 1.203 246 Y HN 0.688 nan 8.280 nan 0.000 0.453 247 T N 2.516 116.660 114.554 -0.683 0.000 2.923 247 T HA 0.305 4.655 4.350 -0.001 0.000 0.311 247 T C 0.064 174.353 174.700 -0.686 0.000 1.183 247 T CA 0.006 61.767 62.100 -0.565 0.000 1.020 247 T CB 1.037 69.745 68.868 -0.268 0.000 1.165 247 T HN 0.745 nan 8.240 nan 0.000 0.482 248 T N 0.996 115.303 114.554 -0.411 0.000 3.105 248 T HA 0.343 4.693 4.350 -0.001 0.000 0.253 248 T C 0.590 175.257 174.700 -0.055 0.000 1.047 248 T CA -0.381 61.611 62.100 -0.179 0.000 0.944 248 T CB 0.052 68.899 68.868 -0.035 0.000 1.016 248 T HN 0.390 nan 8.240 nan 0.000 0.544 249 R N 1.545 121.944 120.500 -0.169 0.000 2.881 249 R HA 0.272 4.611 4.340 -0.001 0.000 0.331 249 R C -2.247 173.901 176.300 -0.252 0.000 1.207 249 R CA -1.797 54.233 56.100 -0.117 0.000 1.265 249 R CB 0.690 30.986 30.300 -0.007 0.000 1.351 249 R HN 0.279 nan 8.270 nan 0.000 0.613 250 P HA -0.175 nan 4.420 nan 0.000 0.221 250 P C 0.647 177.730 177.300 -0.363 0.000 1.145 250 P CA 1.165 63.952 63.100 -0.522 0.000 0.795 250 P CB 0.230 31.424 31.700 -0.843 0.000 0.775 251 D N 0.125 120.307 120.400 -0.363 0.000 2.218 251 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 251 D C 1.312 177.535 176.300 -0.129 0.000 0.976 251 D CA 1.749 55.601 54.000 -0.247 0.000 0.853 251 D CB -1.332 39.331 40.800 -0.229 0.000 0.939 251 D HN 0.257 nan 8.370 nan 0.000 0.481 252 T N -3.012 111.500 114.554 -0.070 0.000 3.129 252 T HA -0.000 4.349 4.350 -0.001 0.000 0.251 252 T C 1.557 176.292 174.700 0.058 0.000 1.117 252 T CA -0.439 61.650 62.100 -0.018 0.000 1.034 252 T CB -0.710 68.167 68.868 0.015 0.000 0.968 252 T HN -0.020 nan 8.240 nan 0.000 0.526 253 F N 2.696 122.579 119.950 -0.112 0.000 2.192 253 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 253 F C 1.831 177.716 175.800 0.141 0.000 1.079 253 F CA 0.882 58.860 58.000 -0.037 0.000 1.303 253 F CB -0.421 38.497 39.000 -0.136 0.000 1.024 253 F HN 0.098 nan 8.300 nan 0.000 0.494 254 M N -0.533 119.049 119.600 -0.030 0.000 2.630 254 M HA 0.050 4.530 4.480 -0.001 0.000 0.254 254 M C 2.043 178.262 176.300 -0.135 0.000 1.092 254 M CA 1.044 56.273 55.300 -0.119 0.000 1.087 254 M CB -1.878 30.702 32.600 -0.034 0.000 1.453 254 M HN 0.251 nan 8.290 nan 0.000 0.509 255 G N -0.974 107.793 108.800 -0.056 0.000 3.277 255 G HA2 0.053 4.012 3.960 -0.001 0.000 0.243 255 G HA3 0.053 4.012 3.960 -0.001 0.000 0.243 255 G C 0.171 175.066 174.900 -0.009 0.000 1.107 255 G CA -0.279 44.813 45.100 -0.012 0.000 0.771 255 G HN 0.474 nan 8.290 nan 0.000 0.544 256 C N 2.785 122.063 119.300 -0.037 0.000 2.624 256 C HA 0.491 4.950 4.460 -0.001 0.000 0.397 256 C C 1.905 176.888 174.990 -0.012 0.000 1.331 256 C CA 0.629 59.625 59.018 -0.038 0.000 1.716 256 C CB -0.483 27.240 27.740 -0.029 0.000 2.452 256 C HN 0.397 nan 8.230 nan 0.000 0.586 257 T N 2.212 116.747 114.554 -0.031 0.000 3.044 257 T HA 0.301 4.650 4.350 -0.001 0.000 0.260 257 T C -0.150 174.671 174.700 0.202 0.000 1.019 257 T CA 0.145 62.294 62.100 0.081 0.000 0.921 257 T CB -0.164 68.783 68.868 0.133 0.000 1.053 257 T HN 1.018 nan 8.240 nan 0.000 0.533 258 Y N -0.761 119.540 120.300 0.001 0.000 2.741 258 Y HA 0.687 5.237 4.550 -0.001 0.000 0.339 258 Y C -2.367 173.491 175.900 -0.071 0.000 1.226 258 Y CA -2.075 56.019 58.100 -0.010 0.000 1.072 258 Y CB 0.782 39.243 38.460 0.002 0.000 1.331 258 Y HN -0.044 nan 8.280 nan 0.000 0.453 259 L N 2.164 123.415 121.223 0.048 0.000 2.342 259 L HA 0.975 5.314 4.340 -0.001 0.000 0.271 259 L C -0.586 176.329 176.870 0.074 0.000 1.008 259 L CA -1.394 53.368 54.840 -0.130 0.000 0.818 259 L CB 2.147 44.001 42.059 -0.342 0.000 1.296 259 L HN 0.929 nan 8.230 nan 0.000 0.427 260 A N 2.201 124.986 122.820 -0.058 0.000 2.335 260 A HA 0.742 5.062 4.320 -0.001 0.000 0.304 260 A C -0.607 176.853 177.584 -0.207 0.000 1.118 260 A CA -0.564 51.413 52.037 -0.101 0.000 0.757 260 A CB 1.440 20.299 19.000 -0.236 0.000 1.188 260 A HN 0.491 nan 8.150 nan 0.000 0.460 261 V N 0.026 119.819 119.914 -0.202 0.000 2.850 261 V HA 0.929 5.048 4.120 -0.001 0.000 0.315 261 V C 0.562 176.570 176.094 -0.144 0.000 1.064 261 V CA -0.544 61.607 62.300 -0.248 0.000 0.979 261 V CB 1.195 32.790 31.823 -0.380 0.000 1.039 261 V HN 1.532 nan 8.190 nan 0.000 0.452 262 A N 2.016 124.795 122.820 -0.069 0.000 2.371 262 A HA 0.707 5.027 4.320 -0.001 0.000 0.257 262 A C 1.537 179.168 177.584 0.079 0.000 1.089 262 A CA 0.091 52.131 52.037 0.005 0.000 0.794 262 A CB 0.609 19.634 19.000 0.042 0.000 1.029 262 A HN 2.018 nan 8.150 nan 0.000 0.488 263 A N 1.916 124.797 122.820 0.101 0.000 2.084 263 A HA 0.055 4.374 4.320 -0.001 0.000 0.221 263 A C 1.783 179.426 177.584 0.098 0.000 1.161 263 A CA 1.998 54.120 52.037 0.142 0.000 0.653 263 A CB -0.657 18.396 19.000 0.088 0.000 0.802 263 A HN 1.485 nan 8.150 nan 0.000 0.457 264 G N -2.195 106.650 108.800 0.075 0.000 3.371 264 G HA2 0.173 4.133 3.960 -0.001 0.000 0.248 264 G HA3 0.173 4.133 3.960 -0.001 0.000 0.248 264 G C 0.361 175.301 174.900 0.067 0.000 1.161 264 G CA -0.213 44.920 45.100 0.055 0.000 0.796 264 G HN 0.628 nan 8.290 nan 0.000 0.539 265 H N 1.046 120.119 119.070 0.005 0.000 2.683 265 H HA 0.148 4.703 4.556 -0.001 0.000 0.339 265 H C -1.524 173.807 175.328 0.005 0.000 1.081 265 H CA -1.453 54.593 56.048 -0.003 0.000 1.432 265 H CB 2.233 31.980 29.762 -0.024 0.000 1.462 265 H HN -0.088 nan 8.280 nan 0.000 0.557 266 P HA -0.234 nan 4.420 nan 0.000 0.216 266 P C 1.851 179.216 177.300 0.108 0.000 1.154 266 P CA 0.738 63.781 63.100 -0.095 0.000 0.865 266 P CB 0.231 31.826 31.700 -0.175 0.000 0.789 267 L N -0.403 120.961 121.223 0.234 0.000 2.083 267 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 267 L C 1.992 178.843 176.870 -0.032 0.000 1.083 267 L CA 2.373 57.167 54.840 -0.075 0.000 0.752 267 L CB -1.816 39.989 42.059 -0.424 0.000 0.899 267 L HN -0.076 nan 8.230 nan 0.000 0.433 268 A N 0.296 123.172 122.820 0.092 0.000 1.877 268 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 268 A C 2.143 179.784 177.584 0.095 0.000 1.186 268 A CA 1.717 53.801 52.037 0.078 0.000 0.620 268 A CB -0.511 18.553 19.000 0.106 0.000 0.822 268 A HN 0.761 nan 8.150 nan 0.000 0.443 269 Q N -1.078 118.779 119.800 0.095 0.000 2.096 269 Q HA -0.089 4.250 4.340 -0.001 0.000 0.197 269 Q C 2.046 178.113 176.000 0.110 0.000 0.964 269 Q CA 1.836 57.691 55.803 0.087 0.000 0.838 269 Q CB -0.707 28.067 28.738 0.061 0.000 0.906 269 Q HN 0.486 nan 8.270 nan 0.000 0.444 270 K N 1.318 121.804 120.400 0.144 0.000 2.218 270 K HA -0.030 4.290 4.320 -0.001 0.000 0.205 270 K C 2.049 178.808 176.600 0.265 0.000 1.046 270 K CA 1.739 58.149 56.287 0.206 0.000 0.933 270 K CB -0.920 31.754 32.500 0.291 0.000 0.728 270 K HN 0.541 nan 8.250 nan 0.000 0.454 271 A N -0.038 122.951 122.820 0.282 0.000 2.095 271 A HA 0.559 4.879 4.320 -0.001 0.000 0.212 271 A C 2.652 180.296 177.584 0.100 0.000 1.162 271 A CA 1.133 53.324 52.037 0.258 0.000 0.753 271 A CB -0.225 18.976 19.000 0.334 0.000 0.840 271 A HN 0.801 nan 8.150 nan 0.000 0.468 272 A N 0.225 123.098 122.820 0.089 0.000 2.067 272 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 272 A C 1.738 179.348 177.584 0.042 0.000 1.158 272 A CA 1.433 53.503 52.037 0.054 0.000 0.661 272 A CB -0.425 18.613 19.000 0.063 0.000 0.801 272 A HN 0.614 nan 8.150 nan 0.000 0.452 273 E N -0.567 119.666 120.200 0.056 0.000 2.097 273 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 273 E C 1.468 178.081 176.600 0.022 0.000 1.000 273 E CA 1.431 57.856 56.400 0.043 0.000 0.804 273 E CB -0.292 29.444 29.700 0.059 0.000 0.740 273 E HN 0.785 nan 8.360 nan 0.000 0.454 274 N N 0.829 119.536 118.700 0.012 0.000 2.535 274 N HA 0.192 4.932 4.740 -0.001 0.000 0.294 274 N C -0.686 174.806 175.510 -0.029 0.000 1.408 274 N CA -0.105 52.937 53.050 -0.013 0.000 0.927 274 N CB 0.104 38.574 38.487 -0.028 0.000 1.276 274 N HN 0.100 nan 8.380 nan 0.000 0.505 275 N N 0.090 118.779 118.700 -0.018 0.000 2.699 275 N HA 0.231 4.971 4.740 -0.001 0.000 0.271 275 N C -2.632 172.870 175.510 -0.013 0.000 1.216 275 N CA -1.214 51.817 53.050 -0.031 0.000 0.844 275 N CB 2.281 40.738 38.487 -0.049 0.000 1.462 275 N HN -0.035 nan 8.380 nan 0.000 0.555 276 P HA -0.074 nan 4.420 nan 0.000 0.220 276 P C 0.918 178.224 177.300 0.011 0.000 1.152 276 P CA 0.631 63.733 63.100 0.003 0.000 0.812 276 P CB 0.381 32.080 31.700 -0.001 0.000 0.792 277 E N -0.091 120.105 120.200 -0.007 0.000 2.085 277 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 277 E C 1.902 178.521 176.600 0.033 0.000 0.994 277 E CA 0.918 57.318 56.400 -0.001 0.000 0.801 277 E CB -0.499 29.171 29.700 -0.050 0.000 0.743 277 E HN 0.172 nan 8.360 nan 0.000 0.453 278 L N 0.036 121.262 121.223 0.007 0.000 2.093 278 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 278 L C 2.473 179.418 176.870 0.126 0.000 1.085 278 L CA 1.013 55.887 54.840 0.056 0.000 0.755 278 L CB -0.288 41.774 42.059 0.005 0.000 0.904 278 L HN 0.178 nan 8.230 nan 0.000 0.435 279 A N -0.416 122.448 122.820 0.075 0.000 1.933 279 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 279 A C 2.427 180.054 177.584 0.072 0.000 1.175 279 A CA 1.602 53.678 52.037 0.066 0.000 0.628 279 A CB -0.590 18.433 19.000 0.040 0.000 0.814 279 A HN 0.472 nan 8.150 nan 0.000 0.444 280 A N -1.128 121.741 122.820 0.082 0.000 1.873 280 A HA 0.016 4.336 4.320 -0.001 0.000 0.215 280 A C 2.048 179.695 177.584 0.105 0.000 1.186 280 A CA 1.487 53.571 52.037 0.079 0.000 0.616 280 A CB -0.730 18.316 19.000 0.076 0.000 0.823 280 A HN 0.652 nan 8.150 nan 0.000 0.442 281 F N 0.878 120.836 119.950 0.012 0.000 2.069 281 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 281 F C 1.967 177.782 175.800 0.025 0.000 1.113 281 F CA 1.988 60.002 58.000 0.023 0.000 1.214 281 F CB -0.285 38.725 39.000 0.016 0.000 0.978 281 F HN 0.179 nan 8.300 nan 0.000 0.474 282 I N 0.259 120.884 120.570 0.092 0.000 2.264 282 I HA -0.316 3.854 4.170 -0.001 0.000 0.248 282 I C 2.029 178.097 176.117 -0.081 0.000 1.111 282 I CA 1.481 62.773 61.300 -0.014 0.000 1.382 282 I CB -0.627 37.422 38.000 0.082 0.000 1.060 282 I HN 0.193 nan 8.210 nan 0.000 0.418 283 D N 0.675 121.049 120.400 -0.043 0.000 2.097 283 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 283 D C 2.073 178.328 176.300 -0.074 0.000 0.984 283 D CA 1.174 55.150 54.000 -0.041 0.000 0.826 283 D CB -0.190 40.604 40.800 -0.010 0.000 0.973 283 D HN 0.376 nan 8.370 nan 0.000 0.460 284 E N -0.012 120.129 120.200 -0.099 0.000 2.097 284 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 284 E C 2.279 178.780 176.600 -0.165 0.000 1.000 284 E CA 1.047 57.378 56.400 -0.116 0.000 0.804 284 E CB 0.021 29.648 29.700 -0.123 0.000 0.740 284 E HN 0.236 nan 8.360 nan 0.000 0.454 285 C N -0.088 119.041 119.300 -0.285 0.000 2.446 285 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 285 C C 2.962 177.875 174.990 -0.128 0.000 1.275 285 C CA 1.294 60.151 59.018 -0.268 0.000 1.727 285 C CB -1.246 26.241 27.740 -0.422 0.000 2.010 285 C HN 0.536 nan 8.230 nan 0.000 0.486 286 R N 1.028 121.469 120.500 -0.099 0.000 2.249 286 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 286 R C 1.554 177.832 176.300 -0.037 0.000 1.121 286 R CA 1.997 58.067 56.100 -0.051 0.000 0.997 286 R CB -1.255 29.024 30.300 -0.036 0.000 0.867 286 R HN 0.689 nan 8.270 nan 0.000 0.465 287 N N -0.400 118.273 118.700 -0.045 0.000 2.258 287 N HA -0.030 4.710 4.740 -0.001 0.000 0.183 287 N C 0.189 175.687 175.510 -0.020 0.000 1.029 287 N CA 1.444 54.478 53.050 -0.027 0.000 0.857 287 N CB -0.057 38.415 38.487 -0.026 0.000 1.008 287 N HN 0.423 nan 8.380 nan 0.000 0.433 288 T N 2.161 116.698 114.554 -0.029 0.000 2.775 288 T HA 0.207 4.557 4.350 -0.001 0.000 0.281 288 T C 0.455 175.154 174.700 -0.003 0.000 0.908 288 T CA -0.147 61.946 62.100 -0.012 0.000 1.123 288 T CB 0.023 68.883 68.868 -0.013 0.000 0.879 288 T HN 0.215 nan 8.240 nan 0.000 0.547 289 K N 3.770 124.175 120.400 0.008 0.000 2.095 289 K HA 0.400 4.719 4.320 -0.001 0.000 0.258 289 K C 0.369 176.988 176.600 0.031 0.000 1.120 289 K CA -0.529 55.769 56.287 0.019 0.000 1.026 289 K CB -0.991 31.521 32.500 0.020 0.000 1.256 289 K HN 0.655 nan 8.250 nan 0.000 0.360 290 V N 0.522 120.459 119.914 0.038 0.000 2.572 290 V HA 0.535 4.654 4.120 -0.001 0.000 0.291 290 V C 0.846 176.978 176.094 0.063 0.000 1.039 290 V CA -0.949 61.385 62.300 0.056 0.000 1.055 290 V CB 0.648 32.516 31.823 0.076 0.000 0.969 290 V HN 0.797 nan 8.190 nan 0.000 0.482 291 A N 2.891 125.747 122.820 0.060 0.000 2.292 291 A HA 0.503 4.822 4.320 -0.001 0.000 0.319 291 A C 1.053 178.672 177.584 0.059 0.000 1.206 291 A CA -0.517 51.553 52.037 0.055 0.000 0.835 291 A CB 0.756 19.781 19.000 0.041 0.000 1.164 291 A HN 0.844 nan 8.150 nan 0.000 0.505 292 E N 1.985 122.219 120.200 0.057 0.000 2.147 292 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 292 E C 1.963 178.587 176.600 0.041 0.000 1.005 292 E CA 1.829 58.262 56.400 0.055 0.000 0.810 292 E CB -0.053 29.666 29.700 0.031 0.000 0.736 292 E HN 0.797 nan 8.360 nan 0.000 0.460 293 A N 0.545 123.382 122.820 0.028 0.000 2.123 293 A HA -0.051 4.268 4.320 -0.001 0.000 0.214 293 A C 1.529 179.129 177.584 0.025 0.000 1.152 293 A CA 0.490 52.539 52.037 0.020 0.000 0.728 293 A CB 0.121 19.127 19.000 0.011 0.000 0.814 293 A HN 0.000 nan 8.150 nan 0.000 0.464 294 E N -0.728 119.493 120.200 0.035 0.000 2.444 294 E HA 0.167 4.517 4.350 -0.001 0.000 0.191 294 E C 1.241 177.869 176.600 0.047 0.000 1.041 294 E CA 0.006 56.428 56.400 0.037 0.000 0.883 294 E CB 0.074 29.798 29.700 0.039 0.000 1.024 294 E HN 0.663 nan 8.360 nan 0.000 0.470 295 M N -0.095 119.535 119.600 0.050 0.000 2.287 295 M HA 0.034 4.514 4.480 -0.001 0.000 0.266 295 M C 1.975 178.300 176.300 0.041 0.000 1.079 295 M CA 0.746 56.084 55.300 0.063 0.000 1.146 295 M CB 0.084 32.731 32.600 0.079 0.000 1.374 295 M HN 0.034 nan 8.290 nan 0.000 0.435 296 A N -1.018 121.816 122.820 0.023 0.000 2.248 296 A HA -0.073 4.247 4.320 -0.001 0.000 0.210 296 A C 1.914 179.510 177.584 0.020 0.000 1.174 296 A CA 1.460 53.504 52.037 0.012 0.000 0.750 296 A CB -0.626 18.377 19.000 0.005 0.000 0.780 296 A HN 0.413 nan 8.150 nan 0.000 0.478 297 T N -0.396 114.176 114.554 0.030 0.000 3.038 297 T HA 0.238 4.587 4.350 -0.001 0.000 0.244 297 T C 0.830 175.556 174.700 0.042 0.000 1.016 297 T CA 0.531 62.650 62.100 0.031 0.000 1.098 297 T CB -0.213 68.672 68.868 0.028 0.000 0.954 297 T HN 0.664 nan 8.240 nan 0.000 0.469 298 M N 1.731 121.365 119.600 0.058 0.000 2.243 298 M HA 0.526 5.005 4.480 -0.001 0.000 0.341 298 M C -0.062 176.293 176.300 0.092 0.000 1.130 298 M CA -0.493 54.853 55.300 0.077 0.000 1.162 298 M CB 0.303 32.960 32.600 0.095 0.000 1.497 298 M HN -0.222 nan 8.290 nan 0.000 0.456 299 E N 2.428 122.688 120.200 0.100 0.000 2.257 299 E HA 0.169 4.518 4.350 -0.001 0.000 0.278 299 E C -1.133 175.581 176.600 0.190 0.000 1.049 299 E CA 0.137 56.606 56.400 0.115 0.000 0.876 299 E CB 0.505 30.261 29.700 0.093 0.000 1.035 299 E HN 0.594 nan 8.360 nan 0.000 0.419 300 K N 4.481 125.015 120.400 0.224 0.000 2.298 300 K HA 0.275 4.594 4.320 -0.001 0.000 0.280 300 K C -0.252 176.636 176.600 0.480 0.000 1.032 300 K CA -0.115 56.415 56.287 0.404 0.000 0.958 300 K CB 0.812 33.569 32.500 0.428 0.000 0.978 300 K HN 0.414 nan 8.250 nan 0.000 0.472 301 K N 1.085 121.870 120.400 0.642 0.000 2.502 301 K HA 0.583 4.903 4.320 -0.001 0.000 0.257 301 K C -0.587 176.479 176.600 0.778 0.000 0.938 301 K CA -0.961 55.731 56.287 0.675 0.000 0.819 301 K CB 2.478 35.319 32.500 0.569 0.000 1.333 301 K HN 0.828 nan 8.250 nan 0.000 0.434 302 G N 0.205 109.249 108.800 0.407 0.000 2.576 302 G HA2 0.543 4.502 3.960 -0.001 0.000 0.290 302 G HA3 0.543 4.502 3.960 -0.001 0.000 0.290 302 G C -1.892 172.742 174.900 -0.445 0.000 1.442 302 G CA -0.451 44.620 45.100 -0.048 0.000 0.792 302 G HN 0.269 nan 8.290 nan 0.000 0.491 303 V N 0.574 120.117 119.914 -0.619 0.000 2.808 303 V HA 0.413 4.532 4.120 -0.001 0.000 0.308 303 V C -1.032 174.384 176.094 -1.129 0.000 1.099 303 V CA -0.839 60.950 62.300 -0.851 0.000 0.920 303 V CB 2.040 33.417 31.823 -0.743 0.000 1.014 303 V HN 0.855 nan 8.190 nan 0.000 0.425 304 D N 2.562 121.911 120.400 -1.751 0.000 2.417 304 D HA 0.047 4.687 4.640 -0.001 0.000 0.250 304 D C 1.377 177.222 176.300 -0.759 0.000 1.166 304 D CA 0.700 53.689 54.000 -1.685 0.000 0.881 304 D CB 1.861 41.839 40.800 -1.370 0.000 1.164 304 D HN 0.813 nan 8.370 nan 0.000 0.467 305 T N 0.968 115.226 114.554 -0.494 0.000 3.055 305 T HA 0.193 4.543 4.350 -0.001 0.000 0.265 305 T C 1.526 176.139 174.700 -0.144 0.000 1.111 305 T CA 0.766 62.750 62.100 -0.194 0.000 1.118 305 T CB 0.065 68.929 68.868 -0.007 0.000 0.909 305 T HN 0.617 nan 8.240 nan 0.000 0.501 306 G N 0.767 109.435 108.800 -0.221 0.000 2.336 306 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.233 306 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.233 306 G C -0.025 174.747 174.900 -0.213 0.000 1.053 306 G CA -0.156 44.803 45.100 -0.234 0.000 0.625 306 G HN 0.540 nan 8.290 nan 0.000 0.511 307 F N 2.396 122.272 119.950 -0.122 0.000 2.518 307 F HA 0.515 5.042 4.527 -0.001 0.000 0.359 307 F C 1.052 176.814 175.800 -0.063 0.000 1.118 307 F CA 0.264 58.208 58.000 -0.093 0.000 1.287 307 F CB 0.834 39.742 39.000 -0.153 0.000 1.132 307 F HN -0.160 nan 8.300 nan 0.000 0.587 308 K N 2.902 123.409 120.400 0.177 0.000 2.323 308 K HA 0.673 4.993 4.320 -0.001 0.000 0.259 308 K C -0.693 175.986 176.600 0.132 0.000 0.947 308 K CA -0.660 55.701 56.287 0.122 0.000 0.819 308 K CB 1.948 34.500 32.500 0.086 0.000 1.109 308 K HN 0.613 nan 8.250 nan 0.000 0.429 309 A N 2.381 125.259 122.820 0.097 0.000 2.303 309 A HA 0.518 4.837 4.320 -0.001 0.000 0.317 309 A C -0.281 177.407 177.584 0.174 0.000 1.149 309 A CA -0.655 51.447 52.037 0.109 0.000 0.822 309 A CB 0.853 19.843 19.000 -0.016 0.000 1.131 309 A HN 0.411 nan 8.150 nan 0.000 0.493 310 V N 3.834 123.890 119.914 0.237 0.000 2.350 310 V HA 0.132 4.251 4.120 -0.001 0.000 0.276 310 V C 0.359 176.661 176.094 0.346 0.000 1.028 310 V CA -0.479 61.967 62.300 0.243 0.000 0.860 310 V CB 0.855 32.785 31.823 0.179 0.000 0.990 310 V HN 0.919 nan 8.190 nan 0.000 0.453 311 H N 9.476 128.683 119.070 0.229 0.000 3.138 311 H HA 0.088 4.644 4.556 -0.001 0.000 0.275 311 H C -1.498 173.904 175.328 0.123 0.000 0.997 311 H CA -1.569 54.602 56.048 0.205 0.000 1.460 311 H CB 1.533 31.321 29.762 0.042 0.000 1.524 311 H HN 0.409 nan 8.280 nan 0.000 0.532 312 P HA -0.191 nan 4.420 nan 0.000 0.216 312 P C 1.692 179.132 177.300 0.233 0.000 1.153 312 P CA 1.121 64.296 63.100 0.125 0.000 0.858 312 P CB 0.432 32.119 31.700 -0.021 0.000 0.789 313 L N -1.650 119.819 121.223 0.410 0.000 2.131 313 L HA -0.022 4.317 4.340 -0.001 0.000 0.206 313 L C 2.727 179.722 176.870 0.209 0.000 1.087 313 L CA 1.564 56.608 54.840 0.340 0.000 0.767 313 L CB -1.366 40.964 42.059 0.452 0.000 0.917 313 L HN 0.034 nan 8.230 nan 0.000 0.441 314 T N -1.321 113.342 114.554 0.182 0.000 3.009 314 T HA 0.111 4.460 4.350 -0.001 0.000 0.258 314 T C 1.439 176.149 174.700 0.017 0.000 1.063 314 T CA 1.112 63.166 62.100 -0.077 0.000 1.139 314 T CB 0.112 68.697 68.868 -0.472 0.000 0.890 314 T HN 0.611 nan 8.240 nan 0.000 0.471 315 G N 0.284 109.148 108.800 0.108 0.000 2.253 315 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.251 315 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.251 315 G C 0.177 175.127 174.900 0.084 0.000 0.998 315 G CA 0.922 46.079 45.100 0.095 0.000 0.621 315 G HN 0.936 nan 8.290 nan 0.000 0.524 316 E N 0.978 121.211 120.200 0.055 0.000 2.392 316 E HA 0.612 4.962 4.350 -0.001 0.000 0.256 316 E C 0.179 176.837 176.600 0.096 0.000 1.145 316 E CA 0.301 56.730 56.400 0.049 0.000 0.929 316 E CB 0.268 29.968 29.700 -0.001 0.000 0.998 316 E HN 0.655 nan 8.360 nan 0.000 0.442 317 E N -0.565 119.684 120.200 0.081 0.000 2.249 317 E HA 0.514 4.864 4.350 -0.001 0.000 0.280 317 E C -0.149 176.512 176.600 0.101 0.000 1.016 317 E CA -0.232 56.227 56.400 0.098 0.000 0.830 317 E CB 1.104 30.851 29.700 0.079 0.000 1.081 317 E HN 0.589 nan 8.360 nan 0.000 0.395 318 I N -0.305 120.336 120.570 0.117 0.000 2.533 318 I HA 0.501 4.671 4.170 -0.001 0.000 0.290 318 I C -2.687 173.509 176.117 0.132 0.000 1.056 318 I CA -3.026 58.349 61.300 0.124 0.000 1.057 318 I CB 2.134 40.205 38.000 0.119 0.000 1.240 318 I HN 0.197 nan 8.210 nan 0.000 0.423 319 P HA 0.050 nan 4.420 nan 0.000 0.268 319 P C -0.422 177.039 177.300 0.269 0.000 1.205 319 P CA -0.023 63.217 63.100 0.233 0.000 0.771 319 P CB 1.306 33.227 31.700 0.367 0.000 0.858 320 V N 3.863 123.886 119.914 0.181 0.000 2.407 320 V HA 0.255 4.374 4.120 -0.001 0.000 0.278 320 V C -0.096 176.112 176.094 0.191 0.000 1.037 320 V CA -0.153 62.228 62.300 0.135 0.000 0.900 320 V CB 0.392 32.201 31.823 -0.023 0.000 0.983 320 V HN 0.563 nan 8.190 nan 0.000 0.459 321 W N 2.234 123.515 121.300 -0.031 0.000 2.719 321 W HA 0.771 5.430 4.660 -0.002 0.000 0.352 321 W C 0.054 176.496 176.519 -0.128 0.000 1.085 321 W CA -0.722 56.578 57.345 -0.075 0.000 1.187 321 W CB 1.832 31.294 29.460 0.003 0.000 1.417 321 W HN 0.602 nan 8.180 nan 0.000 0.557 322 A N 1.618 124.450 122.820 0.020 0.000 2.292 322 A HA 0.908 5.228 4.320 -0.001 0.000 0.319 322 A C -0.845 176.740 177.584 0.001 0.000 1.206 322 A CA -0.463 51.560 52.037 -0.023 0.000 0.835 322 A CB 0.481 19.462 19.000 -0.032 0.000 1.164 322 A HN 0.797 nan 8.150 nan 0.000 0.505 323 A N 1.583 124.391 122.820 -0.020 0.000 2.435 323 A HA 0.567 4.886 4.320 -0.001 0.000 0.304 323 A C 0.465 178.078 177.584 0.049 0.000 1.064 323 A CA -0.367 51.636 52.037 -0.056 0.000 0.727 323 A CB 0.707 19.153 19.000 -0.924 0.000 1.284 323 A HN 1.032 nan 8.150 nan 0.000 0.415 324 N N -0.116 118.780 118.700 0.326 0.000 2.512 324 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 324 N C 0.779 176.381 175.510 0.154 0.000 1.073 324 N CA 1.386 54.563 53.050 0.212 0.000 0.911 324 N CB -0.359 38.282 38.487 0.257 0.000 0.964 324 N HN 0.688 nan 8.380 nan 0.000 0.447 325 F N -0.594 119.434 119.950 0.130 0.000 2.727 325 F HA 0.441 4.967 4.527 -0.001 0.000 0.302 325 F C -0.297 175.531 175.800 0.047 0.000 1.097 325 F CA -0.840 57.205 58.000 0.076 0.000 1.330 325 F CB -0.169 38.869 39.000 0.064 0.000 1.084 325 F HN -0.221 nan 8.300 nan 0.000 0.578 326 V N 3.580 123.345 119.914 -0.250 0.000 2.370 326 V HA 0.418 4.538 4.120 -0.001 0.000 0.283 326 V C -0.047 176.033 176.094 -0.023 0.000 1.023 326 V CA -0.910 61.306 62.300 -0.141 0.000 0.857 326 V CB 1.272 32.918 31.823 -0.295 0.000 0.985 326 V HN 0.208 nan 8.190 nan 0.000 0.443 327 L N 4.356 125.609 121.223 0.049 0.000 2.334 327 L HA 0.520 4.859 4.340 -0.001 0.000 0.270 327 L C 1.068 177.982 176.870 0.073 0.000 1.018 327 L CA -0.667 54.213 54.840 0.068 0.000 0.811 327 L CB 1.575 43.695 42.059 0.102 0.000 1.271 327 L HN 0.462 nan 8.230 nan 0.000 0.443 328 M N 0.597 120.233 119.600 0.060 0.000 2.357 328 M HA -0.041 4.438 4.480 -0.001 0.000 0.266 328 M C 2.404 178.711 176.300 0.012 0.000 1.095 328 M CA 1.495 56.823 55.300 0.046 0.000 1.156 328 M CB -0.996 31.620 32.600 0.026 0.000 1.365 328 M HN 0.902 nan 8.290 nan 0.000 0.447 329 E N -0.035 120.167 120.200 0.004 0.000 2.171 329 E HA -0.159 4.191 4.350 -0.001 0.000 0.197 329 E C -0.009 176.405 176.600 -0.311 0.000 0.997 329 E CA 1.353 57.685 56.400 -0.112 0.000 0.810 329 E CB -0.594 29.094 29.700 -0.019 0.000 0.738 329 E HN 0.612 nan 8.360 nan 0.000 0.467 330 Y N -1.524 118.788 120.300 0.021 0.000 2.373 330 Y HA 0.526 5.075 4.550 -0.001 0.000 0.336 330 Y C 1.000 176.915 175.900 0.026 0.000 0.979 330 Y CA -0.173 57.937 58.100 0.017 0.000 1.080 330 Y CB 2.376 40.850 38.460 0.024 0.000 1.190 330 Y HN 0.533 nan 8.280 nan 0.000 0.446 331 G N 0.868 109.749 108.800 0.135 0.000 2.587 331 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.212 331 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.212 331 G C 0.660 175.596 174.900 0.060 0.000 1.327 331 G CA -0.149 45.005 45.100 0.090 0.000 0.898 331 G HN 0.949 nan 8.290 nan 0.000 0.551 332 T N -2.061 112.544 114.554 0.086 0.000 3.081 332 T HA 0.433 4.782 4.350 -0.001 0.000 0.255 332 T C 2.424 177.206 174.700 0.136 0.000 1.113 332 T CA 1.704 63.862 62.100 0.097 0.000 1.082 332 T CB 0.170 69.106 68.868 0.113 0.000 0.939 332 T HN 2.810 nan 8.240 nan 0.000 0.506 333 G N 0.828 109.695 108.800 0.111 0.000 2.143 333 G HA2 0.097 4.056 3.960 -0.001 0.000 0.249 333 G HA3 0.097 4.056 3.960 -0.001 0.000 0.249 333 G C 0.120 175.029 174.900 0.016 0.000 0.981 333 G CA -0.232 44.936 45.100 0.112 0.000 0.665 333 G HN 1.374 nan 8.290 nan 0.000 0.528 334 A N -1.066 121.744 122.820 -0.018 0.000 2.455 334 A HA 0.963 5.282 4.320 -0.001 0.000 0.300 334 A C -0.194 177.365 177.584 -0.042 0.000 1.040 334 A CA 0.008 51.972 52.037 -0.122 0.000 0.697 334 A CB 2.145 21.009 19.000 -0.228 0.000 1.265 334 A HN 1.913 nan 8.150 nan 0.000 0.407 335 V N 0.648 120.519 119.914 -0.072 0.000 2.715 335 V HA 0.883 5.002 4.120 -0.001 0.000 0.310 335 V C -0.254 175.787 176.094 -0.088 0.000 1.054 335 V CA -0.942 61.341 62.300 -0.028 0.000 0.928 335 V CB 1.418 33.253 31.823 0.020 0.000 1.007 335 V HN 1.219 nan 8.190 nan 0.000 0.437 336 M N 3.571 123.146 119.600 -0.042 0.000 2.277 336 M HA 0.917 5.396 4.480 -0.001 0.000 0.350 336 M C -0.187 176.033 176.300 -0.133 0.000 1.180 336 M CA -0.049 55.206 55.300 -0.075 0.000 1.103 336 M CB 1.296 33.991 32.600 0.158 0.000 1.577 336 M HN 1.034 nan 8.290 nan 0.000 0.459 337 A N 3.031 125.658 122.820 -0.322 0.000 2.331 337 A HA 0.754 5.073 4.320 -0.001 0.000 0.320 337 A C -0.800 176.602 177.584 -0.303 0.000 1.138 337 A CA -0.797 50.985 52.037 -0.425 0.000 0.790 337 A CB 1.348 19.739 19.000 -1.016 0.000 1.206 337 A HN 0.784 nan 8.150 nan 0.000 0.470 338 V N 5.424 125.269 119.914 -0.114 0.000 2.276 338 V HA 0.250 4.369 4.120 -0.001 0.000 0.268 338 V C -1.624 174.500 176.094 0.050 0.000 1.032 338 V CA -0.918 61.380 62.300 -0.004 0.000 0.810 338 V CB 1.256 33.130 31.823 0.086 0.000 1.060 338 V HN 0.842 nan 8.190 nan 0.000 0.446 339 P HA -0.119 nan 4.420 nan 0.000 0.219 339 P C 1.681 179.067 177.300 0.143 0.000 1.146 339 P CA 1.411 64.601 63.100 0.149 0.000 0.808 339 P CB 0.343 32.148 31.700 0.174 0.000 0.779 340 G N -0.866 107.943 108.800 0.014 0.000 2.479 340 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.220 340 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.220 340 G C 1.047 175.527 174.900 -0.700 0.000 1.115 340 G CA 0.768 45.697 45.100 -0.285 0.000 0.757 340 G HN 0.426 nan 8.290 nan 0.000 0.560 341 H N -1.616 117.504 119.070 0.083 0.000 3.394 341 H HA 0.150 4.705 4.556 -0.001 0.000 0.256 341 H C -0.988 174.361 175.328 0.034 0.000 1.180 341 H CA -0.360 55.717 56.048 0.048 0.000 1.064 341 H CB 1.064 30.857 29.762 0.052 0.000 1.854 341 H HN 0.357 nan 8.280 nan 0.000 0.731 342 D N 1.071 121.535 120.400 0.107 0.000 2.646 342 D HA 0.070 4.710 4.640 -0.001 0.000 0.245 342 D C 0.711 177.047 176.300 0.060 0.000 1.099 342 D CA -0.363 53.677 54.000 0.067 0.000 0.849 342 D CB 3.083 43.914 40.800 0.051 0.000 1.448 342 D HN -0.077 nan 8.370 nan 0.000 0.489 343 Q N 3.233 123.047 119.800 0.024 0.000 2.083 343 Q HA -0.061 4.279 4.340 -0.001 0.000 0.198 343 Q C 2.014 178.042 176.000 0.045 0.000 0.969 343 Q CA 1.569 57.386 55.803 0.023 0.000 0.838 343 Q CB -0.041 28.687 28.738 -0.017 0.000 0.900 343 Q HN 0.580 nan 8.270 nan 0.000 0.436 344 R N -0.064 120.420 120.500 -0.027 0.000 2.083 344 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 344 R C 1.437 177.682 176.300 -0.092 0.000 1.137 344 R CA 1.928 57.949 56.100 -0.132 0.000 0.951 344 R CB -0.215 29.931 30.300 -0.258 0.000 0.851 344 R HN 0.325 nan 8.270 nan 0.000 0.434 345 D N -0.813 119.585 120.400 -0.003 0.000 2.144 345 D HA -0.205 4.435 4.640 -0.001 0.000 0.199 345 D C 1.544 177.981 176.300 0.228 0.000 0.984 345 D CA 1.151 55.227 54.000 0.127 0.000 0.834 345 D CB -0.382 40.464 40.800 0.078 0.000 0.955 345 D HN 0.317 nan 8.370 nan 0.000 0.465 346 Y N 1.642 121.974 120.300 0.052 0.000 2.145 346 Y HA -0.167 4.383 4.550 -0.001 0.000 0.286 346 Y C 2.158 178.073 175.900 0.025 0.000 1.145 346 Y CA 1.681 59.800 58.100 0.032 0.000 1.148 346 Y CB 0.049 38.501 38.460 -0.013 0.000 0.981 346 Y HN -0.043 nan 8.280 nan 0.000 0.507 347 E N -0.808 119.494 120.200 0.171 0.000 2.110 347 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 347 E C 1.953 178.553 176.600 -0.001 0.000 0.988 347 E CA 1.286 57.726 56.400 0.067 0.000 0.804 347 E CB -0.383 29.361 29.700 0.073 0.000 0.745 347 E HN 0.543 nan 8.360 nan 0.000 0.458 348 F N 0.992 120.896 119.950 -0.077 0.000 2.146 348 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 348 F C 2.169 177.888 175.800 -0.135 0.000 1.096 348 F CA 1.327 59.313 58.000 -0.023 0.000 1.275 348 F CB -0.003 39.070 39.000 0.122 0.000 1.008 348 F HN -0.055 nan 8.300 nan 0.000 0.480 349 A N -1.396 121.406 122.820 -0.029 0.000 2.016 349 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 349 A C 2.286 179.667 177.584 -0.338 0.000 1.162 349 A CA 1.475 53.368 52.037 -0.239 0.000 0.662 349 A CB -1.006 17.965 19.000 -0.049 0.000 0.812 349 A HN 0.383 nan 8.150 nan 0.000 0.450 350 S N -0.576 114.901 115.700 -0.372 0.000 2.355 350 S HA -0.140 4.330 4.470 -0.001 0.000 0.222 350 S C 2.083 176.474 174.600 -0.349 0.000 1.031 350 S CA 1.738 59.707 58.200 -0.385 0.000 0.993 350 S CB -0.197 62.769 63.200 -0.391 0.000 0.859 350 S HN 0.675 nan 8.310 nan 0.000 0.453 351 K N -0.376 119.761 120.400 -0.438 0.000 2.097 351 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 351 K C 0.626 176.798 176.600 -0.714 0.000 1.049 351 K CA 1.402 57.324 56.287 -0.609 0.000 0.933 351 K CB -0.140 31.867 32.500 -0.822 0.000 0.717 351 K HN 0.471 nan 8.250 nan 0.000 0.442 352 Y N -0.243 119.775 120.300 -0.470 0.000 2.658 352 Y HA 0.251 4.801 4.550 -0.001 0.000 0.276 352 Y C 0.925 176.621 175.900 -0.339 0.000 1.167 352 Y CA -0.175 57.645 58.100 -0.465 0.000 1.230 352 Y CB 1.021 38.910 38.460 -0.950 0.000 1.144 352 Y HN 0.274 nan 8.280 nan 0.000 0.529 353 G N 1.280 109.972 108.800 -0.180 0.000 2.296 353 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.282 353 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.282 353 G C 0.070 174.890 174.900 -0.134 0.000 1.014 353 G CA 0.168 45.191 45.100 -0.129 0.000 0.812 353 G HN 0.358 nan 8.290 nan 0.000 0.508 354 L N -0.251 120.833 121.223 -0.231 0.000 2.436 354 L HA 0.280 4.619 4.340 -0.001 0.000 0.265 354 L C 0.765 177.573 176.870 -0.104 0.000 1.168 354 L CA -1.071 53.638 54.840 -0.217 0.000 0.815 354 L CB 0.353 42.120 42.059 -0.486 0.000 1.109 354 L HN 0.028 nan 8.230 nan 0.000 0.462 355 N N 2.231 120.920 118.700 -0.019 0.000 2.483 355 N HA 0.223 4.963 4.740 -0.001 0.000 0.264 355 N C -0.570 174.957 175.510 0.027 0.000 1.197 355 N CA 0.286 53.341 53.050 0.007 0.000 0.927 355 N CB 0.739 39.245 38.487 0.030 0.000 1.065 355 N HN 0.363 nan 8.380 nan 0.000 0.461 356 I N 1.923 122.491 120.570 -0.003 0.000 2.359 356 I HA 0.183 4.352 4.170 -0.001 0.000 0.284 356 I C 0.518 176.644 176.117 0.015 0.000 1.018 356 I CA -0.442 60.865 61.300 0.011 0.000 1.173 356 I CB 0.888 38.878 38.000 -0.017 0.000 1.326 356 I HN 0.120 nan 8.210 nan 0.000 0.462 357 K N 8.604 129.012 120.400 0.014 0.000 2.265 357 K HA 0.477 4.797 4.320 -0.001 0.000 0.267 357 K C -2.505 174.103 176.600 0.013 0.000 0.994 357 K CA -1.745 54.541 56.287 -0.003 0.000 0.860 357 K CB 1.470 33.957 32.500 -0.022 0.000 1.099 357 K HN 0.189 nan 8.250 nan 0.000 0.448 358 P HA 0.048 nan 4.420 nan 0.000 0.281 358 P C 0.102 177.381 177.300 -0.034 0.000 1.252 358 P CA -0.305 62.870 63.100 0.125 0.000 0.778 358 P CB 1.296 33.106 31.700 0.182 0.000 0.895 359 V N 0.752 120.822 119.914 0.260 0.000 3.426 359 V HA 0.381 4.500 4.120 -0.001 0.000 0.279 359 V C 0.574 176.643 176.094 -0.042 0.000 1.544 359 V CA 0.088 62.291 62.300 -0.161 0.000 1.017 359 V CB -0.268 31.491 31.823 -0.106 0.000 0.821 359 V HN 0.236 nan 8.190 nan 0.000 0.432 360 I N 1.454 122.027 120.570 0.005 0.000 2.530 360 I HA 0.503 4.673 4.170 -0.001 0.000 0.297 360 I C -0.658 175.685 176.117 0.377 0.000 1.011 360 I CA -0.850 60.498 61.300 0.081 0.000 1.107 360 I CB 2.344 40.174 38.000 -0.282 0.000 1.285 360 I HN 0.060 nan 8.210 nan 0.000 0.436 361 L N 4.398 125.759 121.223 0.231 0.000 2.379 361 L HA 0.586 4.926 4.340 -0.001 0.000 0.269 361 L C 0.544 177.437 176.870 0.039 0.000 1.084 361 L CA -0.463 54.399 54.840 0.035 0.000 0.802 361 L CB 1.285 43.276 42.059 -0.112 0.000 1.175 361 L HN 0.656 nan 8.230 nan 0.000 0.448 362 A N 1.480 124.299 122.820 -0.002 0.000 2.425 362 A HA 0.448 4.768 4.320 -0.001 0.000 0.242 362 A C 1.219 178.799 177.584 -0.006 0.000 1.077 362 A CA 0.344 52.386 52.037 0.009 0.000 0.781 362 A CB 0.432 19.429 19.000 -0.005 0.000 1.020 362 A HN 0.952 nan 8.150 nan 0.000 0.494 363 A N 0.907 123.728 122.820 0.002 0.000 2.024 363 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 363 A C 1.393 178.971 177.584 -0.010 0.000 1.164 363 A CA 1.954 53.990 52.037 -0.001 0.000 0.643 363 A CB -0.518 18.482 19.000 -0.001 0.000 0.806 363 A HN 0.899 nan 8.150 nan 0.000 0.451 364 D N -1.705 118.685 120.400 -0.016 0.000 2.319 364 D HA 0.241 4.881 4.640 -0.001 0.000 0.230 364 D C 1.106 177.386 176.300 -0.034 0.000 1.094 364 D CA 0.758 54.745 54.000 -0.021 0.000 0.856 364 D CB -0.778 40.009 40.800 -0.021 0.000 0.915 364 D HN 0.741 nan 8.370 nan 0.000 0.517 365 G N 0.521 109.296 108.800 -0.042 0.000 2.168 365 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.263 365 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.263 365 G C 0.434 175.268 174.900 -0.111 0.000 0.977 365 G CA 0.696 45.756 45.100 -0.065 0.000 0.659 365 G HN 0.785 nan 8.290 nan 0.000 0.533 366 S N -0.765 114.873 115.700 -0.105 0.000 2.707 366 S HA 0.648 5.117 4.470 -0.001 0.000 0.276 366 S C 0.126 174.606 174.600 -0.199 0.000 1.179 366 S CA -0.564 57.557 58.200 -0.132 0.000 0.992 366 S CB 1.650 64.805 63.200 -0.076 0.000 1.030 366 S HN 0.384 nan 8.310 nan 0.000 0.554 367 E N 2.289 122.363 120.200 -0.210 0.000 2.384 367 E HA 0.190 4.540 4.350 -0.001 0.000 0.266 367 E C -2.080 174.498 176.600 -0.036 0.000 1.012 367 E CA -1.377 54.906 56.400 -0.196 0.000 0.901 367 E CB 0.097 29.743 29.700 -0.091 0.000 0.967 367 E HN 0.475 nan 8.360 nan 0.000 0.435 368 P HA 0.022 nan 4.420 nan 0.000 0.276 368 P C -0.781 176.556 177.300 0.063 0.000 1.230 368 P CA -0.220 62.930 63.100 0.084 0.000 0.776 368 P CB 0.658 32.465 31.700 0.179 0.000 0.888 369 D N 2.712 123.128 120.400 0.027 0.000 2.374 369 D HA 0.123 4.763 4.640 -0.001 0.000 0.240 369 D C 0.293 176.595 176.300 0.003 0.000 1.229 369 D CA -0.044 53.966 54.000 0.017 0.000 0.895 369 D CB -0.272 40.529 40.800 0.003 0.000 1.046 369 D HN 0.234 nan 8.370 nan 0.000 0.498 370 L N 3.043 124.285 121.223 0.033 0.000 2.928 370 L HA 0.107 4.446 4.340 -0.001 0.000 0.246 370 L C 1.833 178.783 176.870 0.134 0.000 1.239 370 L CA -0.166 54.707 54.840 0.054 0.000 1.035 370 L CB -0.046 42.066 42.059 0.088 0.000 1.360 370 L HN 0.355 nan 8.230 nan 0.000 0.529 371 S N -1.134 114.614 115.700 0.079 0.000 2.395 371 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 371 S C 1.677 176.352 174.600 0.125 0.000 1.027 371 S CA 0.655 58.909 58.200 0.089 0.000 0.965 371 S CB 0.172 63.399 63.200 0.046 0.000 0.812 371 S HN 0.462 nan 8.310 nan 0.000 0.482 372 Q N 0.418 120.260 119.800 0.070 0.000 2.431 372 Q HA 0.333 4.672 4.340 -0.001 0.000 0.244 372 Q C 0.262 176.227 176.000 -0.060 0.000 0.880 372 Q CA 0.215 56.051 55.803 0.054 0.000 0.954 372 Q CB 0.759 29.498 28.738 0.001 0.000 1.105 372 Q HN 0.878 nan 8.270 nan 0.000 0.558 373 Q N -1.936 117.642 119.800 -0.371 0.000 2.630 373 Q HA 0.737 5.076 4.340 -0.001 0.000 0.295 373 Q C -1.570 173.850 176.000 -0.966 0.000 0.944 373 Q CA -1.049 54.230 55.803 -0.874 0.000 0.766 373 Q CB 1.083 29.585 28.738 -0.392 0.000 1.471 373 Q HN 0.007 nan 8.270 nan 0.000 0.416 374 A N 0.921 123.168 122.820 -0.955 0.000 2.388 374 A HA 0.489 4.809 4.320 -0.001 0.000 0.257 374 A C -0.621 176.822 177.584 -0.234 0.000 1.095 374 A CA -0.550 51.191 52.037 -0.494 0.000 0.791 374 A CB 0.274 19.123 19.000 -0.253 0.000 1.029 374 A HN 0.647 nan 8.150 nan 0.000 0.489 375 L N 2.846 123.989 121.223 -0.133 0.000 2.407 375 L HA 0.209 4.549 4.340 -0.001 0.000 0.282 375 L C 1.307 178.255 176.870 0.131 0.000 1.110 375 L CA 0.380 55.237 54.840 0.028 0.000 0.863 375 L CB 0.621 42.761 42.059 0.135 0.000 1.207 375 L HN 0.873 nan 8.230 nan 0.000 0.454 376 T N 2.480 117.069 114.554 0.058 0.000 3.009 376 T HA 0.055 4.404 4.350 -0.001 0.000 0.258 376 T C 0.881 175.617 174.700 0.060 0.000 1.063 376 T CA 0.902 63.038 62.100 0.060 0.000 1.139 376 T CB -0.110 68.765 68.868 0.011 0.000 0.890 376 T HN 0.793 nan 8.240 nan 0.000 0.471 377 E N 1.737 121.965 120.200 0.047 0.000 2.492 377 E HA 0.083 4.433 4.350 -0.001 0.000 0.266 377 E C -0.106 176.508 176.600 0.024 0.000 1.047 377 E CA 0.470 56.884 56.400 0.024 0.000 0.968 377 E CB -0.244 29.471 29.700 0.024 0.000 0.960 377 E HN 0.516 nan 8.360 nan 0.000 0.452 378 K N -0.002 120.387 120.400 -0.018 0.000 2.144 378 K HA 0.667 4.987 4.320 -0.001 0.000 0.270 378 K C 0.482 177.098 176.600 0.026 0.000 1.005 378 K CA 0.608 56.883 56.287 -0.019 0.000 0.932 378 K CB 1.786 34.156 32.500 -0.217 0.000 1.021 378 K HN 0.847 nan 8.250 nan 0.000 0.462 379 G N -0.040 108.811 108.800 0.085 0.000 2.428 379 G HA2 0.239 4.199 3.960 -0.001 0.000 0.305 379 G HA3 0.239 4.199 3.960 -0.001 0.000 0.305 379 G C -1.506 173.453 174.900 0.098 0.000 1.260 379 G CA -0.825 44.323 45.100 0.080 0.000 0.853 379 G HN 0.347 nan 8.290 nan 0.000 0.480 380 V N 1.741 121.706 119.914 0.086 0.000 2.488 380 V HA 0.300 4.420 4.120 -0.001 0.000 0.277 380 V C 0.726 176.905 176.094 0.143 0.000 1.046 380 V CA -0.354 62.005 62.300 0.098 0.000 0.986 380 V CB 0.814 32.682 31.823 0.074 0.000 0.989 380 V HN 0.491 nan 8.190 nan 0.000 0.475 381 L N 6.337 127.646 121.223 0.144 0.000 2.416 381 L HA 0.404 4.743 4.340 -0.001 0.000 0.272 381 L C -0.129 176.913 176.870 0.287 0.000 1.161 381 L CA 0.261 55.206 54.840 0.174 0.000 0.845 381 L CB 0.244 42.377 42.059 0.123 0.000 1.119 381 L HN 0.769 nan 8.230 nan 0.000 0.464 382 F N 0.854 120.829 119.950 0.043 0.000 2.650 382 F HA 0.380 4.906 4.527 -0.001 0.000 0.320 382 F C 0.510 176.342 175.800 0.052 0.000 1.091 382 F CA -1.677 56.352 58.000 0.048 0.000 0.962 382 F CB 1.038 40.064 39.000 0.042 0.000 1.363 382 F HN 0.671 nan 8.300 nan 0.000 0.482 383 N N 0.231 118.791 118.700 -0.234 0.000 2.725 383 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 383 N C -0.487 174.900 175.510 -0.206 0.000 1.103 383 N CA 0.791 53.645 53.050 -0.327 0.000 0.707 383 N CB -0.638 37.435 38.487 -0.690 0.000 1.043 383 N HN 0.628 nan 8.380 nan 0.000 0.553 384 S N -0.474 115.184 115.700 -0.070 0.000 2.809 384 S HA 0.406 4.876 4.470 -0.001 0.000 0.248 384 S C 0.995 175.656 174.600 0.103 0.000 1.071 384 S CA 0.164 58.382 58.200 0.029 0.000 1.059 384 S CB 0.933 64.186 63.200 0.088 0.000 0.923 384 S HN 0.830 nan 8.310 nan 0.000 0.516 385 G N 3.868 112.678 108.800 0.017 0.000 2.660 385 G HA2 -0.437 3.522 3.960 -0.001 0.000 0.321 385 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.321 385 G C 0.903 175.756 174.900 -0.078 0.000 1.246 385 G CA 0.939 46.024 45.100 -0.024 0.000 1.000 385 G HN 0.642 nan 8.290 nan 0.000 0.550 386 E N 0.261 120.318 120.200 -0.238 0.000 2.333 386 E HA 0.054 4.403 4.350 -0.001 0.000 0.198 386 E C 1.982 178.337 176.600 -0.409 0.000 1.007 386 E CA 1.666 57.836 56.400 -0.384 0.000 0.845 386 E CB -0.238 29.129 29.700 -0.554 0.000 0.766 386 E HN 0.523 nan 8.360 nan 0.000 0.507 387 F N 1.257 121.217 119.950 0.017 0.000 2.765 387 F HA 0.223 4.750 4.527 -0.001 0.000 0.302 387 F C 0.374 176.192 175.800 0.029 0.000 1.111 387 F CA -0.631 57.382 58.000 0.021 0.000 1.359 387 F CB -0.357 38.656 39.000 0.020 0.000 1.097 387 F HN -0.173 nan 8.300 nan 0.000 0.577 388 N N 0.944 119.725 118.700 0.134 0.000 2.412 388 N HA 0.229 4.969 4.740 -0.001 0.000 0.258 388 N C 1.359 176.937 175.510 0.113 0.000 1.236 388 N CA 1.332 54.457 53.050 0.125 0.000 0.882 388 N CB 0.600 39.142 38.487 0.091 0.000 1.066 388 N HN 0.424 nan 8.380 nan 0.000 0.465 389 G N 0.898 109.774 108.800 0.126 0.000 2.195 389 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.246 389 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.246 389 G C -0.005 174.950 174.900 0.092 0.000 0.984 389 G CA -0.184 44.973 45.100 0.096 0.000 0.633 389 G HN 0.471 nan 8.290 nan 0.000 0.525 390 L N 2.880 124.170 121.223 0.112 0.000 2.380 390 L HA 0.376 4.715 4.340 -0.001 0.000 0.273 390 L C 1.030 177.956 176.870 0.092 0.000 1.138 390 L CA -0.650 54.252 54.840 0.103 0.000 0.832 390 L CB 0.541 42.678 42.059 0.130 0.000 1.124 390 L HN 0.421 nan 8.230 nan 0.000 0.454 391 D N 1.249 121.698 120.400 0.082 0.000 2.384 391 D HA -0.101 4.539 4.640 -0.001 0.000 0.244 391 D C 0.948 177.314 176.300 0.111 0.000 1.251 391 D CA -0.411 53.645 54.000 0.094 0.000 0.961 391 D CB 0.690 41.539 40.800 0.082 0.000 1.116 391 D HN 0.627 nan 8.370 nan 0.000 0.484 392 H N 0.189 119.288 119.070 0.047 0.000 2.319 392 H HA -0.199 4.356 4.556 -0.001 0.000 0.299 392 H C 1.966 177.346 175.328 0.088 0.000 1.092 392 H CA 2.883 58.967 56.048 0.060 0.000 1.302 392 H CB -0.124 29.667 29.762 0.048 0.000 1.373 392 H HN 0.726 nan 8.280 nan 0.000 0.497 393 E N 0.861 121.138 120.200 0.127 0.000 2.152 393 E HA 0.067 4.416 4.350 -0.001 0.000 0.192 393 E C 2.273 178.877 176.600 0.007 0.000 0.983 393 E CA 1.077 57.501 56.400 0.039 0.000 0.818 393 E CB -0.729 29.011 29.700 0.066 0.000 0.758 393 E HN 0.725 nan 8.360 nan 0.000 0.467 394 A N 0.906 123.746 122.820 0.033 0.000 1.872 394 A HA 0.327 4.647 4.320 -0.001 0.000 0.214 394 A C 2.849 180.463 177.584 0.050 0.000 1.187 394 A CA 2.160 54.227 52.037 0.050 0.000 0.614 394 A CB -0.766 18.273 19.000 0.065 0.000 0.826 394 A HN 0.951 nan 8.150 nan 0.000 0.442 395 A N -0.795 122.034 122.820 0.014 0.000 1.873 395 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 395 A C 2.105 179.617 177.584 -0.119 0.000 1.193 395 A CA 1.741 53.749 52.037 -0.048 0.000 0.629 395 A CB -0.977 17.977 19.000 -0.077 0.000 0.826 395 A HN 0.690 nan 8.150 nan 0.000 0.447 396 F N 1.225 120.990 119.950 -0.310 0.000 2.043 396 F HA -0.330 4.197 4.527 -0.001 0.000 0.297 396 F C 2.242 177.924 175.800 -0.198 0.000 1.118 396 F CA 2.319 60.138 58.000 -0.300 0.000 1.202 396 F CB -0.147 38.643 39.000 -0.351 0.000 0.965 396 F HN 0.260 nan 8.300 nan 0.000 0.482 397 N N 0.679 119.537 118.700 0.264 0.000 2.142 397 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 397 N C 1.901 177.453 175.510 0.070 0.000 1.023 397 N CA 1.377 54.533 53.050 0.176 0.000 0.852 397 N CB -0.926 37.625 38.487 0.107 0.000 0.998 397 N HN 0.427 nan 8.380 nan 0.000 0.424 398 A N 1.111 123.967 122.820 0.060 0.000 1.933 398 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 398 A C 2.264 179.873 177.584 0.040 0.000 1.175 398 A CA 0.908 53.033 52.037 0.147 0.000 0.628 398 A CB -0.540 18.651 19.000 0.317 0.000 0.814 398 A HN 0.216 nan 8.150 nan 0.000 0.444 399 I N -0.735 119.628 120.570 -0.346 0.000 2.406 399 I HA -0.137 4.032 4.170 -0.001 0.000 0.249 399 I C 2.923 178.862 176.117 -0.296 0.000 1.122 399 I CA 0.764 61.730 61.300 -0.556 0.000 1.431 399 I CB -0.364 37.187 38.000 -0.748 0.000 1.087 399 I HN 0.332 nan 8.210 nan 0.000 0.424 400 A N 0.881 123.550 122.820 -0.251 0.000 1.877 400 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 400 A C 1.960 179.492 177.584 -0.087 0.000 1.186 400 A CA 2.075 53.999 52.037 -0.190 0.000 0.620 400 A CB -0.589 18.357 19.000 -0.090 0.000 0.822 400 A HN 0.316 nan 8.150 nan 0.000 0.443 401 D N -0.676 119.713 120.400 -0.018 0.000 2.144 401 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 401 D C 1.909 178.225 176.300 0.027 0.000 0.984 401 D CA 1.580 55.591 54.000 0.019 0.000 0.834 401 D CB -0.139 40.693 40.800 0.052 0.000 0.955 401 D HN 0.489 nan 8.370 nan 0.000 0.465 402 K N 0.674 121.108 120.400 0.056 0.000 2.001 402 K HA -0.024 4.295 4.320 -0.001 0.000 0.208 402 K C 2.190 178.808 176.600 0.029 0.000 1.048 402 K CA 0.747 57.095 56.287 0.101 0.000 0.932 402 K CB -0.347 32.316 32.500 0.272 0.000 0.715 402 K HN 0.051 nan 8.250 nan 0.000 0.437 403 L N 0.211 121.407 121.223 -0.045 0.000 2.083 403 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 403 L C 2.311 179.126 176.870 -0.092 0.000 1.083 403 L CA 1.509 56.282 54.840 -0.112 0.000 0.752 403 L CB -0.680 41.220 42.059 -0.266 0.000 0.899 403 L HN 0.304 nan 8.230 nan 0.000 0.433 404 T N -0.054 114.457 114.554 -0.071 0.000 2.674 404 T HA -0.187 4.162 4.350 -0.001 0.000 0.265 404 T C 1.972 176.658 174.700 -0.023 0.000 1.039 404 T CA 1.537 63.610 62.100 -0.045 0.000 1.150 404 T CB -0.208 68.644 68.868 -0.027 0.000 0.864 404 T HN 0.456 nan 8.240 nan 0.000 0.427 405 A N 0.770 123.586 122.820 -0.007 0.000 2.019 405 A HA 0.063 4.382 4.320 -0.001 0.000 0.219 405 A C 2.133 179.718 177.584 0.002 0.000 1.164 405 A CA 1.191 53.230 52.037 0.004 0.000 0.644 405 A CB -0.602 18.408 19.000 0.017 0.000 0.805 405 A HN 0.491 nan 8.150 nan 0.000 0.449 406 M N -1.188 118.409 119.600 -0.004 0.000 2.618 406 M HA 0.133 4.613 4.480 -0.001 0.000 0.240 406 M C 1.299 177.588 176.300 -0.018 0.000 1.123 406 M CA 0.713 56.010 55.300 -0.004 0.000 1.060 406 M CB 0.125 32.724 32.600 -0.000 0.000 1.535 406 M HN 0.604 nan 8.290 nan 0.000 0.507 407 G N 0.333 109.118 108.800 -0.025 0.000 2.179 407 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.257 407 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.257 407 G C 0.496 175.370 174.900 -0.044 0.000 1.010 407 G CA 0.375 45.459 45.100 -0.028 0.000 0.736 407 G HN 0.396 nan 8.290 nan 0.000 0.513 408 V N -0.820 119.051 119.914 -0.073 0.000 3.604 408 V HA 0.562 4.682 4.120 -0.001 0.000 0.277 408 V C 1.452 177.450 176.094 -0.160 0.000 1.399 408 V CA 1.238 63.471 62.300 -0.113 0.000 1.034 408 V CB 0.862 32.604 31.823 -0.135 0.000 0.824 408 V HN 0.943 nan 8.190 nan 0.000 0.439 409 G N -0.264 108.450 108.800 -0.144 0.000 2.574 409 G HA2 0.697 4.656 3.960 -0.001 0.000 0.299 409 G HA3 0.697 4.656 3.960 -0.001 0.000 0.299 409 G C -1.491 173.352 174.900 -0.096 0.000 1.298 409 G CA -0.302 44.698 45.100 -0.167 0.000 0.952 409 G HN 0.102 nan 8.290 nan 0.000 0.477 410 E N 0.433 120.588 120.200 -0.074 0.000 2.291 410 E HA 0.319 4.668 4.350 -0.001 0.000 0.276 410 E C -0.314 176.290 176.600 0.007 0.000 0.896 410 E CA -0.710 55.675 56.400 -0.026 0.000 0.774 410 E CB 1.771 31.465 29.700 -0.010 0.000 1.227 410 E HN 0.434 nan 8.360 nan 0.000 0.413 411 R N 2.699 123.213 120.500 0.023 0.000 2.643 411 R HA 0.269 4.608 4.340 -0.001 0.000 0.270 411 R C -0.357 175.995 176.300 0.088 0.000 1.061 411 R CA -0.037 56.104 56.100 0.068 0.000 1.107 411 R CB 0.695 31.038 30.300 0.072 0.000 0.999 411 R HN 0.312 nan 8.270 nan 0.000 0.460 412 K N 2.009 122.493 120.400 0.140 0.000 2.426 412 K HA 0.280 4.600 4.320 -0.001 0.000 0.254 412 K C -0.439 176.230 176.600 0.115 0.000 0.936 412 K CA -0.641 55.719 56.287 0.122 0.000 0.801 412 K CB 2.365 34.954 32.500 0.150 0.000 1.139 412 K HN 0.245 nan 8.250 nan 0.000 0.424 413 V N 0.000 119.954 119.914 0.067 0.000 2.409 413 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 413 V CA 0.000 62.332 62.300 0.053 0.000 1.235 413 V CB 0.000 31.841 31.823 0.031 0.000 1.184 413 V HN 0.000 nan 8.190 nan 0.000 0.556