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 2ajg_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 0.000 176.775 176.600 0.292 0.000 1.382 228 E CA 0.000 56.498 56.400 0.163 0.000 0.976 228 E CB 0.000 29.747 29.700 0.079 0.000 0.812 229 G N 0.390 109.366 108.800 0.294 0.000 2.682 229 G HA2 0.621 4.581 3.960 -0.001 0.000 0.290 229 G HA3 0.621 4.581 3.960 -0.001 0.000 0.290 229 G C -1.548 173.370 174.900 0.030 0.000 1.425 229 G CA -0.451 44.693 45.100 0.073 0.000 0.807 229 G HN 0.350 nan 8.290 nan 0.000 0.482 230 V N 0.230 119.991 119.914 -0.254 0.000 2.577 230 V HA 0.442 4.561 4.120 -0.001 0.000 0.303 230 V C -0.317 175.720 176.094 -0.096 0.000 1.042 230 V CA -0.850 61.354 62.300 -0.160 0.000 0.872 230 V CB 1.703 33.333 31.823 -0.321 0.000 0.998 230 V HN 0.769 nan 8.190 nan 0.000 0.423 231 E N 4.141 124.386 120.200 0.074 0.000 2.259 231 E HA 0.548 4.897 4.350 -0.001 0.000 0.281 231 E C -1.060 175.509 176.600 -0.053 0.000 1.037 231 E CA -0.182 56.272 56.400 0.091 0.000 0.854 231 E CB 1.440 31.213 29.700 0.121 0.000 1.051 231 E HN 0.522 nan 8.360 nan 0.000 0.409 232 I N 2.239 122.774 120.570 -0.059 0.000 2.498 232 I HA 0.235 4.405 4.170 -0.001 0.000 0.290 232 I C -0.240 175.836 176.117 -0.068 0.000 1.032 232 I CA -0.608 60.580 61.300 -0.186 0.000 1.073 232 I CB 2.270 40.045 38.000 -0.375 0.000 1.251 232 I HN 0.318 nan 8.210 nan 0.000 0.426 233 T N 5.529 119.993 114.554 -0.151 0.000 2.797 233 T HA 0.596 4.946 4.350 -0.001 0.000 0.279 233 T C -0.730 173.890 174.700 -0.134 0.000 0.991 233 T CA -0.294 61.793 62.100 -0.020 0.000 0.979 233 T CB 0.736 69.600 68.868 -0.007 0.000 0.943 233 T HN 0.110 nan 8.240 nan 0.000 0.444 234 F N 2.393 122.363 119.950 0.033 0.000 2.495 234 F HA 0.447 4.973 4.527 -0.001 0.000 0.327 234 F C 0.783 176.614 175.800 0.051 0.000 1.103 234 F CA -1.185 56.841 58.000 0.043 0.000 0.949 234 F CB 1.314 40.337 39.000 0.038 0.000 1.142 234 F HN 0.353 nan 8.300 nan 0.000 0.457 235 N N 1.218 120.049 118.700 0.217 0.000 2.530 235 N HA 0.438 5.177 4.740 -0.001 0.000 0.277 235 N C -0.990 174.631 175.510 0.185 0.000 1.168 235 N CA -0.177 52.975 53.050 0.170 0.000 0.979 235 N CB 1.750 40.308 38.487 0.119 0.000 1.141 235 N HN 0.226 nan 8.380 nan 0.000 0.459 236 V N 2.133 122.145 119.914 0.164 0.000 2.487 236 V HA 0.231 4.350 4.120 -0.001 0.000 0.298 236 V C -0.106 176.087 176.094 0.165 0.000 1.028 236 V CA -1.094 61.285 62.300 0.132 0.000 0.860 236 V CB 1.615 33.448 31.823 0.016 0.000 0.991 236 V HN 0.521 nan 8.190 nan 0.000 0.427 237 N N 3.841 122.646 118.700 0.176 0.000 2.454 237 N HA 0.093 4.832 4.740 -0.001 0.000 0.260 237 N C 0.205 175.879 175.510 0.273 0.000 1.218 237 N CA 0.494 53.656 53.050 0.187 0.000 0.904 237 N CB 0.124 38.705 38.487 0.156 0.000 1.065 237 N HN 0.750 nan 8.380 nan 0.000 0.462 238 D N 0.311 120.848 120.400 0.228 0.000 2.907 238 D HA -0.274 4.365 4.640 -0.001 0.000 0.226 238 D C -0.834 175.700 176.300 0.389 0.000 1.141 238 D CA 0.938 55.099 54.000 0.268 0.000 0.779 238 D CB -1.683 39.270 40.800 0.256 0.000 1.095 238 D HN 0.629 nan 8.370 nan 0.000 0.430 239 Y N -0.178 120.167 120.300 0.075 0.000 2.433 239 Y HA 0.310 4.860 4.550 -0.001 0.000 0.337 239 Y C 0.136 176.006 175.900 -0.050 0.000 1.026 239 Y CA -0.860 57.197 58.100 -0.070 0.000 1.037 239 Y CB 1.498 39.692 38.460 -0.444 0.000 1.245 239 Y HN -0.353 nan 8.280 nan 0.000 0.443 240 D N 2.755 122.823 120.400 -0.555 0.000 2.363 240 D HA -0.011 4.628 4.640 -0.001 0.000 0.226 240 D C -0.152 175.893 176.300 -0.425 0.000 1.020 240 D CA 1.078 54.848 54.000 -0.384 0.000 0.892 240 D CB 0.246 40.871 40.800 -0.293 0.000 0.900 240 D HN 0.403 nan 8.370 nan 0.000 0.531 241 N N -0.864 117.412 118.700 -0.706 0.000 2.701 241 N HA 0.293 5.033 4.740 -0.001 0.000 0.290 241 N C -0.477 175.053 175.510 0.033 0.000 1.338 241 N CA -0.244 52.612 53.050 -0.322 0.000 0.799 241 N CB 1.991 40.274 38.487 -0.341 0.000 1.491 241 N HN -0.048 nan 8.380 nan 0.000 0.540 242 T N -1.579 113.048 114.554 0.121 0.000 2.937 242 T HA 0.684 5.033 4.350 -0.001 0.000 0.283 242 T C -0.042 174.798 174.700 0.232 0.000 1.012 242 T CA -0.680 61.529 62.100 0.182 0.000 0.997 242 T CB 0.951 69.891 68.868 0.120 0.000 1.136 242 T HN 0.245 nan 8.240 nan 0.000 0.551 243 L N 0.962 122.311 121.223 0.209 0.000 2.341 243 L HA 0.551 4.890 4.340 -0.001 0.000 0.278 243 L C -0.139 176.869 176.870 0.230 0.000 1.005 243 L CA -0.741 54.207 54.840 0.179 0.000 0.818 243 L CB 2.225 44.305 42.059 0.035 0.000 1.259 243 L HN 0.802 nan 8.230 nan 0.000 0.418 244 T N 2.320 116.994 114.554 0.199 0.000 2.823 244 T HA 0.605 4.954 4.350 -0.001 0.000 0.279 244 T C -0.539 174.272 174.700 0.185 0.000 0.998 244 T CA -0.393 61.821 62.100 0.189 0.000 0.994 244 T CB 2.284 71.232 68.868 0.133 0.000 0.960 244 T HN 0.174 nan 8.240 nan 0.000 0.448 245 V N 2.913 122.953 119.914 0.210 0.000 2.823 245 V HA 0.557 4.676 4.120 -0.001 0.000 0.312 245 V C -1.523 174.693 176.094 0.203 0.000 1.072 245 V CA -0.909 61.508 62.300 0.196 0.000 0.937 245 V CB 2.229 34.200 31.823 0.247 0.000 1.013 245 V HN 0.851 nan 8.190 nan 0.000 0.430 246 Y N 2.508 122.844 120.300 0.060 0.000 2.364 246 Y HA 0.714 5.263 4.550 -0.001 0.000 0.340 246 Y C -0.107 175.812 175.900 0.032 0.000 0.975 246 Y CA -0.230 57.891 58.100 0.035 0.000 1.089 246 Y CB 1.987 40.473 38.460 0.043 0.000 1.192 246 Y HN 0.629 nan 8.280 nan 0.000 0.454 247 T N 2.934 117.089 114.554 -0.666 0.000 2.933 247 T HA 0.289 4.638 4.350 -0.001 0.000 0.305 247 T C 0.291 174.610 174.700 -0.635 0.000 1.092 247 T CA 0.007 61.803 62.100 -0.507 0.000 1.008 247 T CB 1.009 69.743 68.868 -0.223 0.000 1.102 247 T HN 0.751 nan 8.240 nan 0.000 0.469 248 T N 1.343 115.691 114.554 -0.344 0.000 3.086 248 T HA 0.302 4.651 4.350 -0.001 0.000 0.250 248 T C 0.730 175.453 174.700 0.037 0.000 1.074 248 T CA -0.235 61.805 62.100 -0.099 0.000 0.988 248 T CB 0.074 68.962 68.868 0.034 0.000 0.988 248 T HN 0.336 nan 8.240 nan 0.000 0.530 249 R N 1.838 122.297 120.500 -0.068 0.000 3.026 249 R HA 0.285 4.624 4.340 -0.001 0.000 0.317 249 R C -2.124 174.089 176.300 -0.145 0.000 1.278 249 R CA -2.222 53.870 56.100 -0.013 0.000 1.407 249 R CB 0.599 30.930 30.300 0.051 0.000 1.368 249 R HN 0.307 nan 8.270 nan 0.000 0.612 250 P HA -0.147 nan 4.420 nan 0.000 0.225 250 P C 0.590 177.703 177.300 -0.311 0.000 1.148 250 P CA 0.992 63.823 63.100 -0.449 0.000 0.779 250 P CB 0.273 31.492 31.700 -0.800 0.000 0.780 251 D N 0.230 120.477 120.400 -0.256 0.000 2.263 251 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 251 D C 1.259 177.525 176.300 -0.056 0.000 0.971 251 D CA 1.597 55.511 54.000 -0.142 0.000 0.867 251 D CB -1.263 39.511 40.800 -0.043 0.000 0.929 251 D HN 0.247 nan 8.370 nan 0.000 0.492 252 T N -3.330 111.216 114.554 -0.012 0.000 3.144 252 T HA 0.048 4.397 4.350 -0.001 0.000 0.249 252 T C 1.409 176.162 174.700 0.088 0.000 1.089 252 T CA -0.574 61.535 62.100 0.015 0.000 0.989 252 T CB -0.792 68.102 68.868 0.042 0.000 0.992 252 T HN -0.032 nan 8.240 nan 0.000 0.540 253 F N 2.431 122.334 119.950 -0.079 0.000 2.202 253 F HA 0.048 4.574 4.527 -0.001 0.000 0.301 253 F C 1.876 177.776 175.800 0.167 0.000 1.082 253 F CA 0.924 58.915 58.000 -0.015 0.000 1.313 253 F CB -0.299 38.627 39.000 -0.123 0.000 1.024 253 F HN 0.116 nan 8.300 nan 0.000 0.495 254 M N -0.513 119.124 119.600 0.062 0.000 2.476 254 M HA 0.051 4.530 4.480 -0.001 0.000 0.262 254 M C 2.201 178.453 176.300 -0.079 0.000 1.079 254 M CA 1.045 56.331 55.300 -0.025 0.000 1.104 254 M CB -2.008 30.609 32.600 0.029 0.000 1.409 254 M HN 0.226 nan 8.290 nan 0.000 0.467 255 G N -0.814 107.977 108.800 -0.014 0.000 3.088 255 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.212 255 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.212 255 G C 0.363 175.262 174.900 -0.001 0.000 1.173 255 G CA -0.276 44.834 45.100 0.017 0.000 0.779 255 G HN 0.493 nan 8.290 nan 0.000 0.540 256 C N 2.682 121.955 119.300 -0.044 0.000 2.657 256 C HA 0.466 4.925 4.460 -0.001 0.000 0.404 256 C C 1.965 176.946 174.990 -0.016 0.000 1.369 256 C CA 0.619 59.595 59.018 -0.070 0.000 1.665 256 C CB -0.466 27.175 27.740 -0.165 0.000 2.453 256 C HN 0.407 nan 8.230 nan 0.000 0.599 257 T N 2.218 116.753 114.554 -0.032 0.000 3.010 257 T HA 0.292 4.641 4.350 -0.001 0.000 0.257 257 T C -0.128 174.692 174.700 0.201 0.000 1.020 257 T CA 0.132 62.282 62.100 0.083 0.000 0.938 257 T CB -0.128 68.820 68.868 0.132 0.000 1.049 257 T HN 0.993 nan 8.240 nan 0.000 0.522 258 Y N -0.754 119.534 120.300 -0.020 0.000 2.677 258 Y HA 0.703 5.252 4.550 -0.001 0.000 0.334 258 Y C -2.105 173.745 175.900 -0.085 0.000 1.196 258 Y CA -2.017 56.070 58.100 -0.021 0.000 1.059 258 Y CB 0.860 39.324 38.460 0.006 0.000 1.315 258 Y HN -0.057 nan 8.280 nan 0.000 0.455 259 L N 2.369 123.592 121.223 -0.001 0.000 2.330 259 L HA 0.973 5.312 4.340 -0.001 0.000 0.271 259 L C -0.391 176.507 176.870 0.047 0.000 1.013 259 L CA -1.339 53.407 54.840 -0.156 0.000 0.816 259 L CB 2.012 43.872 42.059 -0.331 0.000 1.287 259 L HN 0.931 nan 8.230 nan 0.000 0.435 260 A N 1.928 124.715 122.820 -0.055 0.000 2.356 260 A HA 0.784 5.103 4.320 -0.001 0.000 0.310 260 A C -0.703 176.794 177.584 -0.145 0.000 1.075 260 A CA -0.558 51.445 52.037 -0.056 0.000 0.746 260 A CB 1.740 20.645 19.000 -0.158 0.000 1.221 260 A HN 0.507 nan 8.150 nan 0.000 0.443 261 V N -0.306 119.517 119.914 -0.151 0.000 2.919 261 V HA 0.940 5.059 4.120 -0.001 0.000 0.316 261 V C 0.500 176.544 176.094 -0.083 0.000 1.077 261 V CA -0.516 61.678 62.300 -0.177 0.000 0.977 261 V CB 1.129 32.735 31.823 -0.362 0.000 1.039 261 V HN 1.739 nan 8.190 nan 0.000 0.441 262 A N 2.080 124.900 122.820 -0.001 0.000 2.425 262 A HA 0.680 4.999 4.320 -0.001 0.000 0.242 262 A C 1.673 179.308 177.584 0.085 0.000 1.077 262 A CA 0.252 52.308 52.037 0.033 0.000 0.781 262 A CB 0.274 19.311 19.000 0.062 0.000 1.020 262 A HN 2.135 nan 8.150 nan 0.000 0.494 263 A N 1.547 124.408 122.820 0.069 0.000 1.948 263 A HA -0.000 4.319 4.320 -0.001 0.000 0.220 263 A C 1.956 179.578 177.584 0.063 0.000 1.177 263 A CA 2.265 54.343 52.037 0.068 0.000 0.636 263 A CB -0.954 17.996 19.000 -0.084 0.000 0.815 263 A HN 1.537 nan 8.150 nan 0.000 0.449 264 G N -2.368 106.461 108.800 0.049 0.000 3.042 264 G HA2 0.108 4.067 3.960 -0.001 0.000 0.212 264 G HA3 0.108 4.067 3.960 -0.001 0.000 0.212 264 G C 0.519 175.454 174.900 0.058 0.000 1.166 264 G CA -0.071 45.053 45.100 0.039 0.000 0.767 264 G HN 0.648 nan 8.290 nan 0.000 0.546 265 H N 1.254 120.330 119.070 0.010 0.000 2.848 265 H HA 0.088 4.643 4.556 -0.001 0.000 0.341 265 H C -1.394 173.949 175.328 0.025 0.000 1.060 265 H CA -1.273 54.782 56.048 0.012 0.000 1.444 265 H CB 1.908 31.668 29.762 -0.003 0.000 1.446 265 H HN -0.070 nan 8.280 nan 0.000 0.583 266 P HA -0.207 nan 4.420 nan 0.000 0.216 266 P C 1.908 179.361 177.300 0.256 0.000 1.154 266 P CA 1.154 64.297 63.100 0.072 0.000 0.865 266 P CB 0.116 31.808 31.700 -0.013 0.000 0.789 267 L N -1.336 120.136 121.223 0.413 0.000 2.083 267 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 267 L C 2.172 179.080 176.870 0.063 0.000 1.083 267 L CA 1.801 56.626 54.840 -0.025 0.000 0.752 267 L CB -0.803 40.940 42.059 -0.526 0.000 0.899 267 L HN -0.090 nan 8.230 nan 0.000 0.433 268 A N -0.063 122.833 122.820 0.126 0.000 1.898 268 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 268 A C 2.163 179.821 177.584 0.123 0.000 1.181 268 A CA 1.627 53.731 52.037 0.112 0.000 0.620 268 A CB -0.600 18.471 19.000 0.117 0.000 0.819 268 A HN 0.724 nan 8.150 nan 0.000 0.442 269 Q N -0.278 119.598 119.800 0.126 0.000 2.084 269 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 269 Q C 2.009 178.084 176.000 0.126 0.000 0.978 269 Q CA 1.610 57.475 55.803 0.104 0.000 0.844 269 Q CB -0.440 28.345 28.738 0.078 0.000 0.898 269 Q HN 0.591 nan 8.270 nan 0.000 0.426 270 K N 1.312 121.820 120.400 0.180 0.000 2.044 270 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 270 K C 2.100 178.847 176.600 0.245 0.000 1.049 270 K CA 1.631 58.061 56.287 0.239 0.000 0.927 270 K CB -0.338 32.381 32.500 0.365 0.000 0.713 270 K HN 0.300 nan 8.250 nan 0.000 0.443 271 A N 0.098 123.081 122.820 0.272 0.000 2.066 271 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 271 A C 2.168 179.769 177.584 0.027 0.000 1.157 271 A CA 1.401 53.518 52.037 0.133 0.000 0.670 271 A CB -0.562 18.508 19.000 0.117 0.000 0.804 271 A HN 0.431 nan 8.150 nan 0.000 0.453 272 A N 0.141 122.995 122.820 0.057 0.000 2.015 272 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 272 A C 1.768 179.363 177.584 0.020 0.000 1.163 272 A CA 1.395 53.451 52.037 0.032 0.000 0.646 272 A CB -0.435 18.595 19.000 0.050 0.000 0.806 272 A HN 0.626 nan 8.150 nan 0.000 0.448 273 E N 0.171 120.392 120.200 0.034 0.000 2.097 273 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 273 E C 0.247 176.848 176.600 0.001 0.000 1.000 273 E CA 1.238 57.653 56.400 0.025 0.000 0.804 273 E CB -0.112 29.614 29.700 0.043 0.000 0.740 273 E HN 0.487 nan 8.360 nan 0.000 0.454 274 N N 0.430 119.118 118.700 -0.019 0.000 2.467 274 N HA 0.137 4.876 4.740 -0.001 0.000 0.278 274 N C -1.223 174.248 175.510 -0.066 0.000 1.306 274 N CA 0.054 53.077 53.050 -0.044 0.000 0.905 274 N CB 0.444 38.895 38.487 -0.060 0.000 1.236 274 N HN 0.087 nan 8.380 nan 0.000 0.509 275 N N 0.101 118.770 118.700 -0.052 0.000 2.812 275 N HA 0.165 4.904 4.740 -0.001 0.000 0.262 275 N C -2.478 173.009 175.510 -0.037 0.000 1.241 275 N CA -1.021 51.989 53.050 -0.066 0.000 0.854 275 N CB 1.797 40.225 38.487 -0.099 0.000 1.506 275 N HN -0.210 nan 8.380 nan 0.000 0.576 276 P HA -0.040 nan 4.420 nan 0.000 0.221 276 P C 0.872 178.171 177.300 -0.001 0.000 1.155 276 P CA 0.586 63.680 63.100 -0.011 0.000 0.812 276 P CB 0.388 32.080 31.700 -0.013 0.000 0.801 277 E N -0.008 120.181 120.200 -0.018 0.000 2.085 277 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 277 E C 1.891 178.508 176.600 0.028 0.000 0.994 277 E CA 0.824 57.219 56.400 -0.008 0.000 0.801 277 E CB -0.452 29.215 29.700 -0.055 0.000 0.743 277 E HN 0.130 nan 8.360 nan 0.000 0.453 278 L N 0.246 121.467 121.223 -0.003 0.000 2.046 278 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 278 L C 2.532 179.471 176.870 0.114 0.000 1.077 278 L CA 1.280 56.151 54.840 0.052 0.000 0.747 278 L CB -0.505 41.546 42.059 -0.012 0.000 0.896 278 L HN 0.199 nan 8.230 nan 0.000 0.432 279 A N -0.120 122.736 122.820 0.059 0.000 1.892 279 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 279 A C 2.440 180.060 177.584 0.059 0.000 1.188 279 A CA 2.062 54.130 52.037 0.051 0.000 0.631 279 A CB -0.812 18.204 19.000 0.028 0.000 0.822 279 A HN 0.542 nan 8.150 nan 0.000 0.447 280 A N -1.237 121.625 122.820 0.070 0.000 1.858 280 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 280 A C 2.064 179.710 177.584 0.103 0.000 1.190 280 A CA 1.677 53.758 52.037 0.072 0.000 0.617 280 A CB -0.831 18.211 19.000 0.070 0.000 0.827 280 A HN 0.733 nan 8.150 nan 0.000 0.443 281 F N 0.743 120.695 119.950 0.003 0.000 2.091 281 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 281 F C 1.969 177.778 175.800 0.016 0.000 1.103 281 F CA 1.977 59.985 58.000 0.014 0.000 1.228 281 F CB -0.363 38.639 39.000 0.003 0.000 0.984 281 F HN 0.197 nan 8.300 nan 0.000 0.477 282 I N 0.190 120.751 120.570 -0.015 0.000 2.208 282 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 282 I C 2.073 178.113 176.117 -0.128 0.000 1.097 282 I CA 1.610 62.846 61.300 -0.106 0.000 1.363 282 I CB -0.580 37.435 38.000 0.024 0.000 1.051 282 I HN 0.147 nan 8.210 nan 0.000 0.413 283 D N 0.556 120.916 120.400 -0.067 0.000 2.117 283 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 283 D C 2.066 178.318 176.300 -0.080 0.000 0.982 283 D CA 1.131 55.099 54.000 -0.054 0.000 0.828 283 D CB -0.253 40.536 40.800 -0.019 0.000 0.967 283 D HN 0.405 nan 8.370 nan 0.000 0.464 284 E N 0.016 120.156 120.200 -0.100 0.000 2.070 284 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 284 E C 2.267 178.772 176.600 -0.158 0.000 1.004 284 E CA 0.980 57.316 56.400 -0.106 0.000 0.805 284 E CB -0.029 29.618 29.700 -0.089 0.000 0.744 284 E HN 0.254 nan 8.360 nan 0.000 0.451 285 C N 0.176 119.302 119.300 -0.292 0.000 2.435 285 C HA -0.050 4.409 4.460 -0.001 0.000 0.279 285 C C 2.568 177.474 174.990 -0.140 0.000 1.321 285 C CA 0.199 59.055 59.018 -0.270 0.000 1.752 285 C CB -0.888 26.595 27.740 -0.429 0.000 1.959 285 C HN 0.396 nan 8.230 nan 0.000 0.500 286 R N 1.299 121.729 120.500 -0.117 0.000 2.096 286 R HA -0.157 4.182 4.340 -0.001 0.000 0.240 286 R C 1.977 178.250 176.300 -0.045 0.000 1.139 286 R CA 1.873 57.934 56.100 -0.065 0.000 0.952 286 R CB -0.220 30.049 30.300 -0.052 0.000 0.854 286 R HN 0.568 nan 8.270 nan 0.000 0.436 287 N N -0.215 118.459 118.700 -0.044 0.000 2.080 287 N HA -0.084 4.656 4.740 -0.001 0.000 0.189 287 N C 0.203 175.701 175.510 -0.019 0.000 1.036 287 N CA 1.266 54.300 53.050 -0.025 0.000 0.846 287 N CB -0.465 38.010 38.487 -0.020 0.000 1.015 287 N HN 0.109 nan 8.380 nan 0.000 0.423 288 T N 2.647 117.185 114.554 -0.026 0.000 2.750 288 T HA 0.080 4.430 4.350 -0.001 0.000 0.286 288 T C 0.435 175.132 174.700 -0.004 0.000 0.911 288 T CA 0.033 62.128 62.100 -0.009 0.000 1.130 288 T CB 0.567 69.431 68.868 -0.006 0.000 0.873 288 T HN -0.026 nan 8.240 nan 0.000 0.536 289 K N 3.739 124.143 120.400 0.008 0.000 2.310 289 K HA 0.306 4.625 4.320 -0.001 0.000 0.290 289 K C -0.221 176.398 176.600 0.033 0.000 1.077 289 K CA -0.391 55.907 56.287 0.018 0.000 0.922 289 K CB 0.613 33.124 32.500 0.019 0.000 1.057 289 K HN 0.403 nan 8.250 nan 0.000 0.479 290 V N 1.908 121.848 119.914 0.043 0.000 2.407 290 V HA 0.430 4.549 4.120 -0.001 0.000 0.278 290 V C 0.300 176.435 176.094 0.069 0.000 1.037 290 V CA -1.176 61.162 62.300 0.063 0.000 0.900 290 V CB 1.137 33.013 31.823 0.088 0.000 0.983 290 V HN 0.729 nan 8.190 nan 0.000 0.459 291 A N 2.776 125.634 122.820 0.064 0.000 2.309 291 A HA 0.518 4.837 4.320 -0.001 0.000 0.298 291 A C 1.142 178.767 177.584 0.068 0.000 1.165 291 A CA -0.460 51.615 52.037 0.063 0.000 0.821 291 A CB 0.518 19.547 19.000 0.049 0.000 1.102 291 A HN 0.866 nan 8.150 nan 0.000 0.500 292 E N 1.926 122.168 120.200 0.070 0.000 2.108 292 E HA -0.286 4.063 4.350 -0.001 0.000 0.203 292 E C 2.082 178.712 176.600 0.051 0.000 1.022 292 E CA 2.009 58.450 56.400 0.067 0.000 0.823 292 E CB -0.317 29.413 29.700 0.050 0.000 0.744 292 E HN 0.812 nan 8.360 nan 0.000 0.456 293 A N 0.781 123.624 122.820 0.037 0.000 2.119 293 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 293 A C 1.566 179.169 177.584 0.031 0.000 1.152 293 A CA 0.741 52.795 52.037 0.027 0.000 0.708 293 A CB 0.055 19.066 19.000 0.018 0.000 0.805 293 A HN 0.010 nan 8.150 nan 0.000 0.460 294 E N -0.849 119.375 120.200 0.041 0.000 2.476 294 E HA 0.177 4.526 4.350 -0.001 0.000 0.196 294 E C 1.363 177.994 176.600 0.052 0.000 1.029 294 E CA 0.026 56.451 56.400 0.042 0.000 0.896 294 E CB 0.023 29.749 29.700 0.043 0.000 1.012 294 E HN 0.680 nan 8.360 nan 0.000 0.475 295 M N 0.132 119.767 119.600 0.058 0.000 2.236 295 M HA -0.002 4.478 4.480 -0.001 0.000 0.266 295 M C 2.256 178.586 176.300 0.049 0.000 1.070 295 M CA 0.975 56.318 55.300 0.072 0.000 1.137 295 M CB -0.158 32.495 32.600 0.090 0.000 1.378 295 M HN 0.065 nan 8.290 nan 0.000 0.426 296 A N -0.639 122.199 122.820 0.029 0.000 2.042 296 A HA -0.204 4.116 4.320 -0.001 0.000 0.222 296 A C 2.151 179.750 177.584 0.025 0.000 1.167 296 A CA 2.365 54.412 52.037 0.017 0.000 0.649 296 A CB -0.957 18.049 19.000 0.011 0.000 0.809 296 A HN 0.452 nan 8.150 nan 0.000 0.457 297 T N -0.821 113.754 114.554 0.035 0.000 3.037 297 T HA 0.289 4.638 4.350 -0.001 0.000 0.251 297 T C 0.773 175.503 174.700 0.050 0.000 1.079 297 T CA 0.485 62.607 62.100 0.037 0.000 1.067 297 T CB -0.413 68.474 68.868 0.032 0.000 0.948 297 T HN 0.670 nan 8.240 nan 0.000 0.496 298 M N 1.117 120.758 119.600 0.067 0.000 2.288 298 M HA 0.595 5.074 4.480 -0.001 0.000 0.334 298 M C -0.107 176.258 176.300 0.108 0.000 1.150 298 M CA -0.695 54.659 55.300 0.090 0.000 1.118 298 M CB 0.702 33.369 32.600 0.112 0.000 1.501 298 M HN -0.256 nan 8.290 nan 0.000 0.462 299 E N 2.493 122.762 120.200 0.116 0.000 2.265 299 E HA 0.145 4.494 4.350 -0.001 0.000 0.272 299 E C -1.154 175.578 176.600 0.220 0.000 1.067 299 E CA 0.185 56.667 56.400 0.136 0.000 0.900 299 E CB 0.477 30.245 29.700 0.114 0.000 1.017 299 E HN 0.576 nan 8.360 nan 0.000 0.431 300 K N 4.359 124.916 120.400 0.262 0.000 2.298 300 K HA 0.291 4.610 4.320 -0.001 0.000 0.280 300 K C -0.301 176.613 176.600 0.523 0.000 1.032 300 K CA -0.164 56.398 56.287 0.459 0.000 0.958 300 K CB 0.919 33.726 32.500 0.512 0.000 0.978 300 K HN 0.412 nan 8.250 nan 0.000 0.472 301 K N 0.860 121.658 120.400 0.665 0.000 2.502 301 K HA 0.547 4.867 4.320 -0.001 0.000 0.257 301 K C -0.671 176.321 176.600 0.653 0.000 0.938 301 K CA -0.903 55.778 56.287 0.658 0.000 0.819 301 K CB 2.417 35.270 32.500 0.588 0.000 1.333 301 K HN 0.805 nan 8.250 nan 0.000 0.434 302 G N 0.291 109.231 108.800 0.232 0.000 2.660 302 G HA2 0.601 4.560 3.960 -0.001 0.000 0.290 302 G HA3 0.601 4.560 3.960 -0.001 0.000 0.290 302 G C -1.759 172.796 174.900 -0.576 0.000 1.432 302 G CA -0.462 44.523 45.100 -0.192 0.000 0.807 302 G HN 0.265 nan 8.290 nan 0.000 0.485 303 V N 0.739 120.216 119.914 -0.729 0.000 2.686 303 V HA 0.365 4.484 4.120 -0.001 0.000 0.306 303 V C -0.883 174.522 176.094 -1.148 0.000 1.065 303 V CA -0.879 60.908 62.300 -0.855 0.000 0.894 303 V CB 1.873 33.280 31.823 -0.693 0.000 1.004 303 V HN 0.826 nan 8.190 nan 0.000 0.424 304 D N 2.914 122.186 120.400 -1.880 0.000 2.450 304 D HA 0.008 4.647 4.640 -0.001 0.000 0.247 304 D C 1.435 177.242 176.300 -0.821 0.000 1.162 304 D CA 0.780 53.702 54.000 -1.797 0.000 0.879 304 D CB 1.811 41.751 40.800 -1.433 0.000 1.163 304 D HN 0.828 nan 8.370 nan 0.000 0.472 305 T N 1.011 115.229 114.554 -0.560 0.000 3.055 305 T HA 0.157 4.506 4.350 -0.001 0.000 0.265 305 T C 1.585 176.088 174.700 -0.327 0.000 1.111 305 T CA 0.762 62.682 62.100 -0.301 0.000 1.118 305 T CB -0.096 68.725 68.868 -0.078 0.000 0.909 305 T HN 0.636 nan 8.240 nan 0.000 0.501 306 G N 0.646 109.243 108.800 -0.339 0.000 2.234 306 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 306 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 306 G C -0.062 174.677 174.900 -0.269 0.000 0.987 306 G CA 0.053 44.969 45.100 -0.306 0.000 0.625 306 G HN 0.544 nan 8.290 nan 0.000 0.532 307 F N 1.757 121.623 119.950 -0.141 0.000 2.418 307 F HA 0.543 5.069 4.527 -0.001 0.000 0.341 307 F C 0.997 176.755 175.800 -0.070 0.000 1.120 307 F CA -0.164 57.771 58.000 -0.108 0.000 1.232 307 F CB 0.940 39.834 39.000 -0.176 0.000 1.175 307 F HN -0.165 nan 8.300 nan 0.000 0.569 308 K N 2.750 123.276 120.400 0.211 0.000 2.323 308 K HA 0.680 4.999 4.320 -0.001 0.000 0.259 308 K C -0.584 176.091 176.600 0.125 0.000 0.947 308 K CA -0.637 55.730 56.287 0.133 0.000 0.819 308 K CB 1.871 34.436 32.500 0.108 0.000 1.109 308 K HN 0.613 nan 8.250 nan 0.000 0.429 309 A N 2.352 125.225 122.820 0.088 0.000 2.293 309 A HA 0.521 4.840 4.320 -0.001 0.000 0.302 309 A C -0.227 177.461 177.584 0.175 0.000 1.119 309 A CA -0.639 51.461 52.037 0.105 0.000 0.823 309 A CB 0.719 19.710 19.000 -0.015 0.000 1.097 309 A HN 0.406 nan 8.150 nan 0.000 0.491 310 V N 3.439 123.498 119.914 0.241 0.000 2.370 310 V HA 0.159 4.278 4.120 -0.001 0.000 0.279 310 V C 0.354 176.664 176.094 0.359 0.000 1.029 310 V CA -0.545 61.900 62.300 0.242 0.000 0.870 310 V CB 1.001 32.929 31.823 0.175 0.000 0.984 310 V HN 0.927 nan 8.190 nan 0.000 0.451 311 H N 9.171 128.378 119.070 0.229 0.000 3.026 311 H HA 0.133 4.689 4.556 -0.001 0.000 0.289 311 H C -1.650 173.756 175.328 0.130 0.000 1.022 311 H CA -1.695 54.490 56.048 0.228 0.000 1.477 311 H CB 1.800 31.602 29.762 0.067 0.000 1.510 311 H HN 0.387 nan 8.280 nan 0.000 0.535 312 P HA -0.092 nan 4.420 nan 0.000 0.226 312 P C 1.313 178.752 177.300 0.232 0.000 1.153 312 P CA 0.748 63.917 63.100 0.115 0.000 0.777 312 P CB 0.541 32.197 31.700 -0.074 0.000 0.794 313 L N -1.962 119.533 121.223 0.454 0.000 2.470 313 L HA 0.119 4.458 4.340 -0.001 0.000 0.219 313 L C 2.361 179.364 176.870 0.223 0.000 1.071 313 L CA 0.921 55.977 54.840 0.361 0.000 0.850 313 L CB -0.616 41.747 42.059 0.507 0.000 1.040 313 L HN -0.055 nan 8.230 nan 0.000 0.475 314 T N -1.236 113.431 114.554 0.188 0.000 3.040 314 T HA 0.133 4.482 4.350 -0.001 0.000 0.252 314 T C 1.384 176.103 174.700 0.032 0.000 1.064 314 T CA 0.958 63.034 62.100 -0.040 0.000 1.110 314 T CB 0.222 68.835 68.868 -0.425 0.000 0.921 314 T HN 0.527 nan 8.240 nan 0.000 0.480 315 G N 2.230 111.098 108.800 0.114 0.000 2.184 315 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.264 315 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.264 315 G C 0.041 174.992 174.900 0.086 0.000 0.975 315 G CA 0.658 45.816 45.100 0.098 0.000 0.642 315 G HN 0.720 nan 8.290 nan 0.000 0.536 316 E N 1.035 121.277 120.200 0.071 0.000 2.313 316 E HA 0.443 4.792 4.350 -0.001 0.000 0.272 316 E C -0.189 176.475 176.600 0.107 0.000 1.038 316 E CA -0.554 55.882 56.400 0.060 0.000 0.863 316 E CB 0.831 30.535 29.700 0.007 0.000 1.060 316 E HN 0.466 nan 8.360 nan 0.000 0.402 317 E N 2.527 122.782 120.200 0.091 0.000 2.338 317 E HA 0.277 4.627 4.350 -0.001 0.000 0.272 317 E C -0.077 176.586 176.600 0.104 0.000 1.029 317 E CA -0.192 56.271 56.400 0.105 0.000 0.872 317 E CB 0.892 30.644 29.700 0.086 0.000 1.015 317 E HN 0.441 nan 8.360 nan 0.000 0.417 318 I N -0.403 120.239 120.570 0.119 0.000 2.689 318 I HA 0.571 4.740 4.170 -0.001 0.000 0.299 318 I C -2.677 173.517 176.117 0.130 0.000 1.059 318 I CA -3.171 58.202 61.300 0.122 0.000 1.055 318 I CB 2.181 40.252 38.000 0.118 0.000 1.243 318 I HN 0.227 nan 8.210 nan 0.000 0.425 319 P HA 0.150 nan 4.420 nan 0.000 0.275 319 P C -0.648 176.810 177.300 0.264 0.000 1.228 319 P CA -0.197 63.035 63.100 0.220 0.000 0.786 319 P CB 1.495 33.398 31.700 0.339 0.000 0.927 320 V N 3.200 123.219 119.914 0.174 0.000 2.347 320 V HA 0.247 4.366 4.120 -0.001 0.000 0.280 320 V C -0.316 175.854 176.094 0.127 0.000 1.021 320 V CA -0.305 62.072 62.300 0.129 0.000 0.847 320 V CB 0.421 32.238 31.823 -0.010 0.000 0.990 320 V HN 0.539 nan 8.190 nan 0.000 0.444 321 W N 2.663 123.949 121.300 -0.024 0.000 2.512 321 W HA 0.741 5.400 4.660 -0.002 0.000 0.335 321 W C 0.306 176.754 176.519 -0.119 0.000 1.088 321 W CA -0.519 56.785 57.345 -0.069 0.000 1.236 321 W CB 1.626 31.093 29.460 0.012 0.000 1.307 321 W HN 0.618 nan 8.180 nan 0.000 0.567 322 A N 2.012 124.830 122.820 -0.003 0.000 2.331 322 A HA 0.870 5.189 4.320 -0.001 0.000 0.283 322 A C -0.641 176.959 177.584 0.026 0.000 1.142 322 A CA -0.332 51.715 52.037 0.016 0.000 0.812 322 A CB 0.353 19.397 19.000 0.073 0.000 1.074 322 A HN 0.811 nan 8.150 nan 0.000 0.497 323 A N 1.402 124.238 122.820 0.026 0.000 2.475 323 A HA 0.561 4.880 4.320 -0.001 0.000 0.301 323 A C 0.457 178.054 177.584 0.021 0.000 1.059 323 A CA -0.307 51.681 52.037 -0.082 0.000 0.710 323 A CB 0.694 19.113 19.000 -0.968 0.000 1.288 323 A HN 1.038 nan 8.150 nan 0.000 0.408 324 N N -0.149 118.707 118.700 0.259 0.000 2.457 324 N HA -0.078 4.662 4.740 -0.001 0.000 0.180 324 N C 0.873 176.428 175.510 0.075 0.000 1.050 324 N CA 1.461 54.601 53.050 0.151 0.000 0.906 324 N CB -0.371 38.240 38.487 0.206 0.000 0.968 324 N HN 0.688 nan 8.380 nan 0.000 0.445 325 F N -0.314 119.718 119.950 0.136 0.000 2.765 325 F HA 0.430 4.956 4.527 -0.002 0.000 0.302 325 F C -0.074 175.760 175.800 0.057 0.000 1.111 325 F CA -0.803 57.248 58.000 0.084 0.000 1.359 325 F CB -0.349 38.696 39.000 0.075 0.000 1.097 325 F HN -0.225 nan 8.300 nan 0.000 0.577 326 V N 3.656 123.437 119.914 -0.221 0.000 2.407 326 V HA 0.379 4.498 4.120 -0.001 0.000 0.278 326 V C 0.094 176.191 176.094 0.005 0.000 1.037 326 V CA -0.848 61.407 62.300 -0.076 0.000 0.900 326 V CB 1.403 33.109 31.823 -0.195 0.000 0.983 326 V HN 0.216 nan 8.190 nan 0.000 0.459 327 L N 4.426 125.689 121.223 0.067 0.000 2.313 327 L HA 0.522 4.861 4.340 -0.001 0.000 0.268 327 L C 0.840 177.753 176.870 0.071 0.000 1.010 327 L CA -0.753 54.128 54.840 0.069 0.000 0.814 327 L CB 1.848 43.965 42.059 0.095 0.000 1.304 327 L HN 0.481 nan 8.230 nan 0.000 0.441 328 M N -0.406 119.223 119.600 0.049 0.000 2.501 328 M HA 0.040 4.519 4.480 -0.001 0.000 0.261 328 M C 1.699 177.998 176.300 -0.002 0.000 1.129 328 M CA 0.757 56.073 55.300 0.027 0.000 1.126 328 M CB -0.462 32.139 32.600 0.002 0.000 1.359 328 M HN 0.637 nan 8.290 nan 0.000 0.471 329 E N 0.312 120.511 120.200 -0.001 0.000 2.031 329 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 329 E C -0.271 176.181 176.600 -0.248 0.000 0.994 329 E CA 1.150 57.486 56.400 -0.107 0.000 0.800 329 E CB 0.161 29.823 29.700 -0.064 0.000 0.752 329 E HN 0.364 nan 8.360 nan 0.000 0.447 330 Y N -0.448 119.861 120.300 0.015 0.000 2.331 330 Y HA 0.442 4.992 4.550 -0.001 0.000 0.338 330 Y C 0.855 176.764 175.900 0.015 0.000 0.992 330 Y CA 0.407 58.511 58.100 0.008 0.000 1.121 330 Y CB 1.862 40.328 38.460 0.010 0.000 1.184 330 Y HN 0.267 nan 8.280 nan 0.000 0.469 331 G N 1.064 109.930 108.800 0.109 0.000 2.627 331 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.214 331 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.214 331 G C 0.635 175.574 174.900 0.065 0.000 1.331 331 G CA -0.227 44.922 45.100 0.081 0.000 0.891 331 G HN 0.885 nan 8.290 nan 0.000 0.539 332 T N -2.235 112.374 114.554 0.092 0.000 3.081 332 T HA 0.431 4.780 4.350 -0.001 0.000 0.255 332 T C 2.419 177.210 174.700 0.151 0.000 1.113 332 T CA 1.682 63.845 62.100 0.104 0.000 1.082 332 T CB 0.151 69.098 68.868 0.131 0.000 0.939 332 T HN 2.810 nan 8.240 nan 0.000 0.506 333 G N 0.873 109.759 108.800 0.144 0.000 2.143 333 G HA2 0.099 4.058 3.960 -0.001 0.000 0.249 333 G HA3 0.099 4.058 3.960 -0.001 0.000 0.249 333 G C 0.112 175.112 174.900 0.166 0.000 0.981 333 G CA -0.195 45.012 45.100 0.178 0.000 0.665 333 G HN 1.367 nan 8.290 nan 0.000 0.528 334 A N -1.125 121.757 122.820 0.104 0.000 2.455 334 A HA 0.986 5.306 4.320 -0.001 0.000 0.300 334 A C -0.203 177.393 177.584 0.020 0.000 1.040 334 A CA -0.021 52.012 52.037 -0.007 0.000 0.697 334 A CB 2.205 21.164 19.000 -0.067 0.000 1.265 334 A HN 1.911 nan 8.150 nan 0.000 0.407 335 V N 0.223 120.121 119.914 -0.027 0.000 2.823 335 V HA 0.859 4.979 4.120 -0.001 0.000 0.312 335 V C -0.284 175.759 176.094 -0.085 0.000 1.072 335 V CA -1.021 61.277 62.300 -0.002 0.000 0.937 335 V CB 1.624 33.476 31.823 0.049 0.000 1.013 335 V HN 1.157 nan 8.190 nan 0.000 0.430 336 M N 3.012 122.580 119.600 -0.053 0.000 2.144 336 M HA 0.895 5.375 4.480 -0.001 0.000 0.356 336 M C -0.127 176.073 176.300 -0.166 0.000 1.217 336 M CA -0.299 54.932 55.300 -0.114 0.000 1.087 336 M CB 1.276 33.932 32.600 0.093 0.000 1.609 336 M HN 0.961 nan 8.290 nan 0.000 0.467 337 A N 3.666 126.255 122.820 -0.384 0.000 2.290 337 A HA 0.689 5.008 4.320 -0.001 0.000 0.310 337 A C -0.374 177.000 177.584 -0.349 0.000 1.202 337 A CA -0.745 50.990 52.037 -0.503 0.000 0.837 337 A CB 0.930 19.177 19.000 -1.254 0.000 1.139 337 A HN 0.798 nan 8.150 nan 0.000 0.509 338 V N 5.256 125.084 119.914 -0.144 0.000 2.315 338 V HA 0.219 4.338 4.120 -0.001 0.000 0.265 338 V C -1.943 174.170 176.094 0.032 0.000 1.019 338 V CA -0.854 61.434 62.300 -0.019 0.000 0.824 338 V CB 1.074 32.942 31.823 0.075 0.000 1.072 338 V HN 0.777 nan 8.190 nan 0.000 0.448 339 P HA -0.085 nan 4.420 nan 0.000 0.219 339 P C 1.707 179.066 177.300 0.098 0.000 1.146 339 P CA 1.313 64.470 63.100 0.095 0.000 0.808 339 P CB 0.316 32.073 31.700 0.094 0.000 0.779 340 G N -1.430 107.346 108.800 -0.039 0.000 2.509 340 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 340 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 340 G C 0.971 175.456 174.900 -0.691 0.000 1.124 340 G CA 0.625 45.530 45.100 -0.325 0.000 0.776 340 G HN 0.375 nan 8.290 nan 0.000 0.547 341 H N -1.282 117.854 119.070 0.110 0.000 3.182 341 H HA 0.174 4.729 4.556 -0.001 0.000 0.254 341 H C -0.980 174.380 175.328 0.053 0.000 1.197 341 H CA -0.326 55.767 56.048 0.074 0.000 1.061 341 H CB 1.267 31.072 29.762 0.071 0.000 1.722 341 H HN 0.312 nan 8.280 nan 0.000 0.662 342 D N 1.198 121.664 120.400 0.110 0.000 2.788 342 D HA 0.042 4.682 4.640 -0.001 0.000 0.247 342 D C 0.868 177.209 176.300 0.069 0.000 1.236 342 D CA -0.338 53.706 54.000 0.073 0.000 0.898 342 D CB 2.656 43.488 40.800 0.053 0.000 1.401 342 D HN -0.074 nan 8.370 nan 0.000 0.549 343 Q N 3.837 123.657 119.800 0.033 0.000 2.084 343 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 343 Q C 1.957 177.988 176.000 0.052 0.000 0.978 343 Q CA 1.771 57.590 55.803 0.027 0.000 0.844 343 Q CB -0.028 28.697 28.738 -0.022 0.000 0.898 343 Q HN 0.603 nan 8.270 nan 0.000 0.426 344 R N -0.144 120.348 120.500 -0.014 0.000 2.083 344 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 344 R C 1.374 177.640 176.300 -0.057 0.000 1.137 344 R CA 1.923 57.965 56.100 -0.097 0.000 0.951 344 R CB -0.329 29.836 30.300 -0.225 0.000 0.851 344 R HN 0.312 nan 8.270 nan 0.000 0.434 345 D N -0.332 120.066 120.400 -0.004 0.000 2.123 345 D HA -0.221 4.419 4.640 -0.001 0.000 0.196 345 D C 1.625 178.047 176.300 0.203 0.000 0.992 345 D CA 1.257 55.321 54.000 0.108 0.000 0.833 345 D CB -0.546 40.282 40.800 0.047 0.000 0.954 345 D HN 0.319 nan 8.370 nan 0.000 0.455 346 Y N 1.745 122.072 120.300 0.046 0.000 2.128 346 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 346 Y C 2.122 178.041 175.900 0.033 0.000 1.154 346 Y CA 1.857 59.974 58.100 0.030 0.000 1.149 346 Y CB -0.054 38.398 38.460 -0.013 0.000 0.976 346 Y HN 0.003 nan 8.280 nan 0.000 0.505 347 E N -0.990 119.347 120.200 0.228 0.000 2.072 347 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 347 E C 1.975 178.613 176.600 0.063 0.000 0.985 347 E CA 1.287 57.767 56.400 0.133 0.000 0.801 347 E CB -0.442 29.326 29.700 0.112 0.000 0.750 347 E HN 0.535 nan 8.360 nan 0.000 0.452 348 F N 1.319 121.260 119.950 -0.014 0.000 2.113 348 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 348 F C 2.228 177.980 175.800 -0.081 0.000 1.103 348 F CA 1.371 59.395 58.000 0.041 0.000 1.248 348 F CB -0.168 38.945 39.000 0.188 0.000 0.999 348 F HN -0.042 nan 8.300 nan 0.000 0.475 349 A N -0.569 122.279 122.820 0.045 0.000 1.933 349 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 349 A C 2.297 179.692 177.584 -0.314 0.000 1.175 349 A CA 1.995 53.911 52.037 -0.203 0.000 0.628 349 A CB -1.168 17.804 19.000 -0.046 0.000 0.814 349 A HN 0.442 nan 8.150 nan 0.000 0.444 350 S N -0.402 115.101 115.700 -0.328 0.000 2.368 350 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 350 S C 1.982 176.395 174.600 -0.312 0.000 1.030 350 S CA 1.577 59.580 58.200 -0.328 0.000 0.999 350 S CB -0.249 62.772 63.200 -0.298 0.000 0.844 350 S HN 0.709 nan 8.310 nan 0.000 0.459 351 K N 0.216 120.385 120.400 -0.384 0.000 2.097 351 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 351 K C 0.977 177.126 176.600 -0.752 0.000 1.049 351 K CA 1.306 57.253 56.287 -0.567 0.000 0.933 351 K CB -0.139 31.942 32.500 -0.698 0.000 0.717 351 K HN 0.454 nan 8.250 nan 0.000 0.442 352 Y N -0.603 119.392 120.300 -0.509 0.000 2.458 352 Y HA 0.239 4.788 4.550 -0.001 0.000 0.256 352 Y C 0.916 176.587 175.900 -0.382 0.000 1.159 352 Y CA 0.046 57.834 58.100 -0.520 0.000 1.261 352 Y CB 1.298 39.156 38.460 -1.004 0.000 1.119 352 Y HN 0.283 nan 8.280 nan 0.000 0.524 353 G N 1.437 110.096 108.800 -0.235 0.000 2.246 353 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.273 353 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.273 353 G C -0.155 174.638 174.900 -0.177 0.000 1.055 353 G CA -0.021 44.976 45.100 -0.170 0.000 0.851 353 G HN 0.274 nan 8.290 nan 0.000 0.500 354 L N -0.453 120.605 121.223 -0.275 0.000 2.439 354 L HA 0.384 4.724 4.340 -0.001 0.000 0.259 354 L C 0.685 177.477 176.870 -0.129 0.000 1.129 354 L CA -1.255 53.429 54.840 -0.261 0.000 0.803 354 L CB 0.371 42.096 42.059 -0.556 0.000 1.161 354 L HN 0.028 nan 8.230 nan 0.000 0.462 355 N N 1.806 120.480 118.700 -0.043 0.000 2.483 355 N HA 0.239 4.978 4.740 -0.001 0.000 0.264 355 N C -0.573 174.939 175.510 0.004 0.000 1.197 355 N CA 0.287 53.329 53.050 -0.012 0.000 0.927 355 N CB 0.767 39.264 38.487 0.016 0.000 1.065 355 N HN 0.381 nan 8.380 nan 0.000 0.461 356 I N 1.789 122.337 120.570 -0.036 0.000 2.337 356 I HA 0.174 4.343 4.170 -0.001 0.000 0.285 356 I C 0.490 176.600 176.117 -0.011 0.000 1.041 356 I CA -0.480 60.797 61.300 -0.037 0.000 1.199 356 I CB 0.775 38.708 38.000 -0.112 0.000 1.370 356 I HN 0.176 nan 8.210 nan 0.000 0.470 357 K N 9.087 129.487 120.400 -0.000 0.000 2.307 357 K HA 0.520 4.839 4.320 -0.001 0.000 0.263 357 K C -2.616 173.998 176.600 0.024 0.000 0.973 357 K CA -1.684 54.601 56.287 -0.004 0.000 0.846 357 K CB 1.619 34.107 32.500 -0.021 0.000 1.100 357 K HN 0.167 nan 8.250 nan 0.000 0.438 358 P HA 0.058 nan 4.420 nan 0.000 0.286 358 P C 0.047 177.348 177.300 0.002 0.000 1.269 358 P CA -0.416 62.797 63.100 0.188 0.000 0.787 358 P CB 1.380 33.252 31.700 0.286 0.000 0.920 359 V N 0.251 120.330 119.914 0.275 0.000 3.392 359 V HA 0.348 4.468 4.120 -0.001 0.000 0.294 359 V C 0.126 176.265 176.094 0.075 0.000 1.561 359 V CA 0.084 62.312 62.300 -0.119 0.000 1.056 359 V CB 0.088 31.860 31.823 -0.084 0.000 0.882 359 V HN 0.220 nan 8.190 nan 0.000 0.440 360 I N 2.364 123.018 120.570 0.141 0.000 2.406 360 I HA 0.492 4.662 4.170 -0.001 0.000 0.290 360 I C -0.177 176.149 176.117 0.349 0.000 0.999 360 I CA -0.748 60.631 61.300 0.132 0.000 1.124 360 I CB 1.944 39.795 38.000 -0.247 0.000 1.289 360 I HN 0.108 nan 8.210 nan 0.000 0.441 361 L N 4.483 125.820 121.223 0.191 0.000 2.439 361 L HA 0.356 4.695 4.340 -0.001 0.000 0.269 361 L C 1.119 177.995 176.870 0.010 0.000 1.179 361 L CA -0.252 54.558 54.840 -0.049 0.000 0.828 361 L CB 0.728 42.697 42.059 -0.150 0.000 1.106 361 L HN 0.727 nan 8.230 nan 0.000 0.467 362 A N 2.373 125.182 122.820 -0.019 0.000 2.475 362 A HA 0.317 4.636 4.320 -0.001 0.000 0.239 362 A C 1.276 178.852 177.584 -0.013 0.000 1.087 362 A CA 0.502 52.538 52.037 -0.001 0.000 0.779 362 A CB 0.169 19.162 19.000 -0.013 0.000 1.036 362 A HN 0.957 nan 8.150 nan 0.000 0.506 363 A N 0.242 123.059 122.820 -0.005 0.000 2.019 363 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 363 A C 1.387 178.962 177.584 -0.013 0.000 1.164 363 A CA 1.912 53.945 52.037 -0.006 0.000 0.644 363 A CB -0.607 18.390 19.000 -0.004 0.000 0.805 363 A HN 0.909 nan 8.150 nan 0.000 0.449 364 D N -2.267 118.121 120.400 -0.020 0.000 2.349 364 D HA 0.266 4.905 4.640 -0.001 0.000 0.224 364 D C 1.155 177.434 176.300 -0.035 0.000 1.029 364 D CA 0.944 54.930 54.000 -0.023 0.000 0.879 364 D CB -0.500 40.286 40.800 -0.022 0.000 0.906 364 D HN 0.745 nan 8.370 nan 0.000 0.528 365 G N -0.036 108.736 108.800 -0.047 0.000 2.176 365 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.232 365 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.232 365 G C 0.402 175.231 174.900 -0.118 0.000 0.986 365 G CA 0.332 45.390 45.100 -0.070 0.000 0.643 365 G HN 0.815 nan 8.290 nan 0.000 0.522 366 S N -0.073 115.562 115.700 -0.108 0.000 2.632 366 S HA 0.595 5.064 4.470 -0.001 0.000 0.267 366 S C 0.204 174.676 174.600 -0.214 0.000 1.276 366 S CA -0.268 57.851 58.200 -0.134 0.000 0.998 366 S CB 1.478 64.632 63.200 -0.077 0.000 0.953 366 S HN 0.422 nan 8.310 nan 0.000 0.547 367 E N 2.456 122.510 120.200 -0.243 0.000 2.452 367 E HA 0.141 4.491 4.350 -0.001 0.000 0.261 367 E C -1.967 174.596 176.600 -0.060 0.000 0.987 367 E CA -1.179 55.074 56.400 -0.244 0.000 0.926 367 E CB -0.052 29.588 29.700 -0.100 0.000 0.934 367 E HN 0.513 nan 8.360 nan 0.000 0.452 368 P HA -0.041 nan 4.420 nan 0.000 0.271 368 P C -0.632 176.704 177.300 0.061 0.000 1.218 368 P CA -0.116 63.029 63.100 0.074 0.000 0.780 368 P CB 0.594 32.397 31.700 0.172 0.000 0.901 369 D N 2.245 122.665 120.400 0.032 0.000 2.352 369 D HA 0.114 4.753 4.640 -0.001 0.000 0.245 369 D C 0.447 176.757 176.300 0.017 0.000 1.224 369 D CA -0.035 53.979 54.000 0.023 0.000 0.879 369 D CB -0.216 40.586 40.800 0.004 0.000 1.057 369 D HN 0.229 nan 8.370 nan 0.000 0.491 370 L N 2.893 124.146 121.223 0.050 0.000 2.857 370 L HA 0.058 4.397 4.340 -0.001 0.000 0.249 370 L C 1.958 178.917 176.870 0.150 0.000 1.172 370 L CA -0.050 54.841 54.840 0.083 0.000 0.980 370 L CB 0.048 42.187 42.059 0.134 0.000 1.299 370 L HN 0.360 nan 8.230 nan 0.000 0.535 371 S N -1.021 114.729 115.700 0.084 0.000 2.474 371 S HA -0.111 4.358 4.470 -0.001 0.000 0.235 371 S C 1.528 176.196 174.600 0.114 0.000 0.997 371 S CA 0.720 58.977 58.200 0.096 0.000 0.949 371 S CB 0.102 63.331 63.200 0.049 0.000 0.766 371 S HN 0.552 nan 8.310 nan 0.000 0.517 372 Q N -0.075 119.747 119.800 0.036 0.000 2.471 372 Q HA 0.252 4.591 4.340 -0.001 0.000 0.259 372 Q C 0.505 176.348 176.000 -0.260 0.000 0.850 372 Q CA 0.130 55.920 55.803 -0.022 0.000 0.981 372 Q CB 0.671 29.381 28.738 -0.045 0.000 1.180 372 Q HN 0.858 nan 8.270 nan 0.000 0.571 373 Q N -0.816 118.649 119.800 -0.559 0.000 2.685 373 Q HA 0.723 5.063 4.340 -0.001 0.000 0.301 373 Q C -1.577 173.862 176.000 -0.936 0.000 0.924 373 Q CA -0.793 54.393 55.803 -1.027 0.000 0.755 373 Q CB 1.310 29.769 28.738 -0.464 0.000 1.470 373 Q HN 0.001 nan 8.270 nan 0.000 0.434 374 A N 0.732 123.104 122.820 -0.747 0.000 2.322 374 A HA 0.535 4.855 4.320 -0.001 0.000 0.269 374 A C -0.708 176.787 177.584 -0.148 0.000 1.094 374 A CA -0.583 51.280 52.037 -0.290 0.000 0.807 374 A CB 0.436 19.386 19.000 -0.084 0.000 1.047 374 A HN 0.603 nan 8.150 nan 0.000 0.487 375 L N 2.525 123.718 121.223 -0.050 0.000 2.264 375 L HA 0.400 4.740 4.340 -0.001 0.000 0.287 375 L C 1.283 178.259 176.870 0.176 0.000 1.039 375 L CA 0.465 55.349 54.840 0.074 0.000 0.829 375 L CB 0.920 43.073 42.059 0.157 0.000 1.211 375 L HN 0.821 nan 8.230 nan 0.000 0.427 376 T N -0.476 114.128 114.554 0.084 0.000 3.065 376 T HA 0.154 4.503 4.350 -0.001 0.000 0.252 376 T C 0.444 175.176 174.700 0.054 0.000 1.099 376 T CA -0.246 61.904 62.100 0.083 0.000 1.063 376 T CB -0.262 68.628 68.868 0.036 0.000 0.948 376 T HN 0.559 nan 8.240 nan 0.000 0.506 377 E N 2.339 122.563 120.200 0.040 0.000 2.384 377 E HA 0.225 4.575 4.350 -0.001 0.000 0.266 377 E C -0.492 176.102 176.600 -0.009 0.000 1.012 377 E CA -0.213 56.188 56.400 0.001 0.000 0.901 377 E CB 0.736 30.435 29.700 -0.002 0.000 0.967 377 E HN 0.427 nan 8.360 nan 0.000 0.435 378 K N 1.060 121.413 120.400 -0.078 0.000 2.448 378 K HA 0.382 4.701 4.320 -0.001 0.000 0.278 378 K C 0.449 177.037 176.600 -0.020 0.000 1.009 378 K CA 0.633 56.851 56.287 -0.115 0.000 0.995 378 K CB 0.596 32.830 32.500 -0.445 0.000 0.917 378 K HN 0.732 nan 8.250 nan 0.000 0.481 379 G N 0.400 109.232 108.800 0.052 0.000 2.634 379 G HA2 0.350 4.309 3.960 -0.001 0.000 0.309 379 G HA3 0.350 4.309 3.960 -0.001 0.000 0.309 379 G C -1.419 173.538 174.900 0.095 0.000 1.299 379 G CA -0.818 44.320 45.100 0.062 0.000 0.798 379 G HN 0.367 nan 8.290 nan 0.000 0.490 380 V N 0.549 120.512 119.914 0.082 0.000 2.649 380 V HA 0.392 4.511 4.120 -0.001 0.000 0.292 380 V C 0.081 176.258 176.094 0.139 0.000 1.055 380 V CA -0.439 61.919 62.300 0.097 0.000 1.023 380 V CB 1.192 33.057 31.823 0.071 0.000 0.992 380 V HN 0.503 nan 8.190 nan 0.000 0.480 381 L N 5.839 127.155 121.223 0.156 0.000 2.395 381 L HA 0.528 4.868 4.340 -0.001 0.000 0.269 381 L C -0.245 176.808 176.870 0.306 0.000 1.133 381 L CA 0.544 55.503 54.840 0.199 0.000 0.812 381 L CB 0.726 42.875 42.059 0.150 0.000 1.125 381 L HN 0.688 nan 8.230 nan 0.000 0.452 382 F N 0.005 119.987 119.950 0.054 0.000 2.692 382 F HA 0.412 4.938 4.527 -0.002 0.000 0.320 382 F C 0.511 176.350 175.800 0.064 0.000 1.123 382 F CA -1.665 56.369 58.000 0.057 0.000 0.961 382 F CB 1.009 40.039 39.000 0.050 0.000 1.383 382 F HN 0.640 nan 8.300 nan 0.000 0.483 383 N N 0.108 118.662 118.700 -0.244 0.000 2.708 383 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 383 N C -0.460 174.935 175.510 -0.192 0.000 1.097 383 N CA 0.777 53.617 53.050 -0.351 0.000 0.710 383 N CB -0.654 37.355 38.487 -0.796 0.000 1.032 383 N HN 0.628 nan 8.380 nan 0.000 0.551 384 S N -0.674 114.996 115.700 -0.051 0.000 2.941 384 S HA 0.400 4.870 4.470 -0.001 0.000 0.251 384 S C 0.964 175.634 174.600 0.116 0.000 1.029 384 S CA 0.218 58.457 58.200 0.064 0.000 1.062 384 S CB 0.968 64.253 63.200 0.141 0.000 0.977 384 S HN 0.847 nan 8.310 nan 0.000 0.552 385 G N 3.886 112.698 108.800 0.020 0.000 2.660 385 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.321 385 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.321 385 G C 0.869 175.709 174.900 -0.101 0.000 1.246 385 G CA 0.892 45.971 45.100 -0.036 0.000 1.000 385 G HN 0.634 nan 8.290 nan 0.000 0.550 386 E N 0.500 120.520 120.200 -0.300 0.000 2.338 386 E HA 0.109 4.458 4.350 -0.001 0.000 0.197 386 E C 1.912 178.248 176.600 -0.440 0.000 1.007 386 E CA 1.478 57.614 56.400 -0.439 0.000 0.849 386 E CB -0.210 29.118 29.700 -0.619 0.000 0.774 386 E HN 0.538 nan 8.360 nan 0.000 0.506 387 F N 1.225 121.189 119.950 0.024 0.000 2.765 387 F HA 0.250 4.776 4.527 -0.002 0.000 0.302 387 F C 0.444 176.267 175.800 0.039 0.000 1.111 387 F CA -0.709 57.308 58.000 0.029 0.000 1.359 387 F CB -0.335 38.684 39.000 0.031 0.000 1.097 387 F HN -0.177 nan 8.300 nan 0.000 0.577 388 N N 0.821 119.606 118.700 0.141 0.000 2.407 388 N HA 0.228 4.968 4.740 -0.001 0.000 0.250 388 N C 1.455 177.036 175.510 0.118 0.000 1.236 388 N CA 1.323 54.453 53.050 0.134 0.000 0.879 388 N CB 0.631 39.179 38.487 0.101 0.000 1.088 388 N HN 0.391 nan 8.380 nan 0.000 0.450 389 G N 0.434 109.311 108.800 0.128 0.000 2.234 389 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 389 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 389 G C 0.056 175.011 174.900 0.092 0.000 0.987 389 G CA -0.038 45.120 45.100 0.096 0.000 0.625 389 G HN 0.466 nan 8.290 nan 0.000 0.532 390 L N 2.241 123.532 121.223 0.113 0.000 2.380 390 L HA 0.412 4.751 4.340 -0.001 0.000 0.273 390 L C 0.999 177.927 176.870 0.097 0.000 1.138 390 L CA -0.549 54.354 54.840 0.104 0.000 0.832 390 L CB 0.567 42.705 42.059 0.131 0.000 1.124 390 L HN 0.454 nan 8.230 nan 0.000 0.454 391 D N 1.022 121.471 120.400 0.083 0.000 2.414 391 D HA -0.082 4.557 4.640 -0.001 0.000 0.251 391 D C 1.085 177.449 176.300 0.107 0.000 1.252 391 D CA -0.069 53.988 54.000 0.094 0.000 0.999 391 D CB 0.340 41.188 40.800 0.081 0.000 1.093 391 D HN 0.563 nan 8.370 nan 0.000 0.515 392 H N -0.162 118.938 119.070 0.050 0.000 2.290 392 H HA -0.149 4.406 4.556 -0.001 0.000 0.298 392 H C 1.329 176.712 175.328 0.091 0.000 1.087 392 H CA 1.916 58.002 56.048 0.063 0.000 1.291 392 H CB 0.364 30.154 29.762 0.047 0.000 1.369 392 H HN 0.468 nan 8.280 nan 0.000 0.492 393 E N 0.369 120.542 120.200 -0.044 0.000 2.106 393 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 393 E C 2.365 178.937 176.600 -0.045 0.000 0.984 393 E CA 0.781 57.117 56.400 -0.107 0.000 0.806 393 E CB -0.236 29.448 29.700 -0.027 0.000 0.750 393 E HN 0.560 nan 8.360 nan 0.000 0.458 394 A N 1.520 124.341 122.820 0.002 0.000 1.902 394 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 394 A C 2.407 180.016 177.584 0.041 0.000 1.181 394 A CA 1.885 53.942 52.037 0.033 0.000 0.623 394 A CB -0.472 18.559 19.000 0.051 0.000 0.818 394 A HN 0.268 nan 8.150 nan 0.000 0.443 395 A N -1.234 121.595 122.820 0.016 0.000 1.898 395 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 395 A C 2.066 179.591 177.584 -0.098 0.000 1.181 395 A CA 1.383 53.408 52.037 -0.020 0.000 0.620 395 A CB -0.762 18.228 19.000 -0.016 0.000 0.819 395 A HN 0.634 nan 8.150 nan 0.000 0.442 396 F N 1.387 121.163 119.950 -0.290 0.000 2.065 396 F HA -0.300 4.226 4.527 -0.001 0.000 0.298 396 F C 2.238 177.914 175.800 -0.206 0.000 1.112 396 F CA 2.260 60.081 58.000 -0.298 0.000 1.212 396 F CB -0.121 38.641 39.000 -0.396 0.000 0.975 396 F HN 0.224 nan 8.300 nan 0.000 0.476 397 N N 0.607 119.449 118.700 0.237 0.000 2.188 397 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 397 N C 1.909 177.441 175.510 0.036 0.000 1.018 397 N CA 1.342 54.482 53.050 0.150 0.000 0.858 397 N CB -0.715 37.830 38.487 0.098 0.000 0.989 397 N HN 0.440 nan 8.380 nan 0.000 0.426 398 A N 1.068 123.903 122.820 0.024 0.000 1.898 398 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 398 A C 2.306 179.872 177.584 -0.030 0.000 1.181 398 A CA 0.804 52.890 52.037 0.082 0.000 0.620 398 A CB -0.492 18.649 19.000 0.235 0.000 0.819 398 A HN 0.185 nan 8.150 nan 0.000 0.442 399 I N -0.473 119.887 120.570 -0.350 0.000 2.286 399 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 399 I C 2.948 178.849 176.117 -0.361 0.000 1.104 399 I CA 0.816 61.773 61.300 -0.572 0.000 1.397 399 I CB -0.307 37.239 38.000 -0.756 0.000 1.072 399 I HN 0.338 nan 8.210 nan 0.000 0.417 400 A N 0.751 123.376 122.820 -0.324 0.000 1.908 400 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 400 A C 1.931 179.434 177.584 -0.136 0.000 1.181 400 A CA 2.230 54.114 52.037 -0.256 0.000 0.627 400 A CB -0.615 18.270 19.000 -0.191 0.000 0.818 400 A HN 0.335 nan 8.150 nan 0.000 0.445 401 D N -0.696 119.665 120.400 -0.065 0.000 2.117 401 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 401 D C 1.921 178.217 176.300 -0.005 0.000 0.982 401 D CA 1.542 55.533 54.000 -0.015 0.000 0.828 401 D CB -0.204 40.611 40.800 0.025 0.000 0.967 401 D HN 0.412 nan 8.370 nan 0.000 0.464 402 K N 0.534 120.945 120.400 0.020 0.000 2.026 402 K HA -0.035 4.284 4.320 -0.001 0.000 0.208 402 K C 2.135 178.731 176.600 -0.007 0.000 1.048 402 K CA 0.794 57.122 56.287 0.069 0.000 0.929 402 K CB -0.355 32.285 32.500 0.233 0.000 0.713 402 K HN 0.090 nan 8.250 nan 0.000 0.439 403 L N -0.211 120.954 121.223 -0.096 0.000 2.056 403 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 403 L C 2.250 179.050 176.870 -0.117 0.000 1.078 403 L CA 1.562 56.307 54.840 -0.158 0.000 0.749 403 L CB -0.690 41.179 42.059 -0.317 0.000 0.901 403 L HN 0.241 nan 8.230 nan 0.000 0.433 404 T N 0.091 114.586 114.554 -0.098 0.000 2.684 404 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 404 T C 1.947 176.625 174.700 -0.038 0.000 1.036 404 T CA 1.514 63.577 62.100 -0.062 0.000 1.148 404 T CB -0.271 68.570 68.868 -0.046 0.000 0.863 404 T HN 0.452 nan 8.240 nan 0.000 0.436 405 A N 0.652 123.458 122.820 -0.023 0.000 2.067 405 A HA 0.118 4.437 4.320 -0.001 0.000 0.219 405 A C 2.156 179.734 177.584 -0.010 0.000 1.158 405 A CA 1.050 53.082 52.037 -0.009 0.000 0.661 405 A CB -0.571 18.431 19.000 0.005 0.000 0.801 405 A HN 0.470 nan 8.150 nan 0.000 0.452 406 M N -1.562 118.027 119.600 -0.019 0.000 2.556 406 M HA 0.146 4.625 4.480 -0.001 0.000 0.245 406 M C 1.306 177.589 176.300 -0.029 0.000 1.128 406 M CA 0.787 56.076 55.300 -0.018 0.000 1.069 406 M CB 0.298 32.886 32.600 -0.021 0.000 1.469 406 M HN 0.616 nan 8.290 nan 0.000 0.494 407 G N 0.986 109.764 108.800 -0.037 0.000 2.143 407 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.248 407 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.248 407 G C 0.401 175.269 174.900 -0.052 0.000 0.991 407 G CA 0.403 45.481 45.100 -0.036 0.000 0.689 407 G HN 0.587 nan 8.290 nan 0.000 0.522 408 V N -3.174 116.690 119.914 -0.084 0.000 3.330 408 V HA 0.751 4.871 4.120 -0.001 0.000 0.309 408 V C 0.782 176.776 176.094 -0.167 0.000 1.481 408 V CA 0.698 62.926 62.300 -0.120 0.000 1.068 408 V CB 0.575 32.309 31.823 -0.150 0.000 0.935 408 V HN 1.446 nan 8.190 nan 0.000 0.453 409 G N 0.365 109.076 108.800 -0.148 0.000 2.620 409 G HA2 0.682 4.642 3.960 -0.001 0.000 0.301 409 G HA3 0.682 4.642 3.960 -0.001 0.000 0.301 409 G C -1.627 173.213 174.900 -0.100 0.000 1.347 409 G CA -0.519 44.480 45.100 -0.169 0.000 0.971 409 G HN 0.391 nan 8.290 nan 0.000 0.488 410 E N 1.178 121.334 120.200 -0.074 0.000 2.274 410 E HA 0.367 4.716 4.350 -0.001 0.000 0.269 410 E C -0.217 176.383 176.600 -0.000 0.000 0.891 410 E CA -0.772 55.611 56.400 -0.028 0.000 0.784 410 E CB 1.486 31.183 29.700 -0.005 0.000 1.225 410 E HN 0.423 nan 8.360 nan 0.000 0.412 411 R N 3.135 123.640 120.500 0.008 0.000 2.570 411 R HA 0.161 4.500 4.340 -0.001 0.000 0.277 411 R C -0.370 175.980 176.300 0.083 0.000 1.039 411 R CA 0.026 56.158 56.100 0.052 0.000 1.065 411 R CB 0.563 30.899 30.300 0.060 0.000 0.964 411 R HN 0.337 nan 8.270 nan 0.000 0.428 412 K N 2.189 122.674 120.400 0.142 0.000 2.221 412 K HA 0.299 4.618 4.320 -0.001 0.000 0.258 412 K C -0.082 176.592 176.600 0.125 0.000 0.944 412 K CA -0.783 55.586 56.287 0.136 0.000 0.823 412 K CB 2.193 34.811 32.500 0.197 0.000 1.113 412 K HN 0.222 nan 8.250 nan 0.000 0.431 413 V N 0.000 119.959 119.914 0.074 0.000 2.409 413 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 413 V CA 0.000 62.336 62.300 0.060 0.000 1.235 413 V CB 0.000 31.844 31.823 0.034 0.000 1.184 413 V HN 0.000 nan 8.190 nan 0.000 0.556