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 3f5c_1_C DATA FIRST_RESID 252 DATA SEQUENCE DPQVVCEAAS AGLLKTLRFV KYLPCFQILP LDQQLVLVRS CWAPLLMLEL DATA SEQUENCE AQDHLHFEMM EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XHLLPAAAVQ AIKSFFFKCW SLNIDTKEYA YLKGTVLFNP DLPGLQCVKY DATA SEQUENCE IEGLQWRTQQ ILTEHIRMMQ REYQIRSAEL NSALFLLRFI NSDVVTELFF DATA SEQUENCE RPIIGAVSMD DMMLEMLCAK L 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 252 D HA 0.000 nan 4.640 nan 0.000 0.175 252 D C 0.000 176.283 176.300 -0.029 0.000 2.045 252 D CA 0.000 54.025 54.000 0.042 0.000 0.868 252 D CB 0.000 40.862 40.800 0.104 0.000 0.688 253 P HA -0.144 nan 4.420 nan 0.000 0.213 253 P C 1.545 178.771 177.300 -0.124 0.000 1.170 253 P CA 2.245 65.233 63.100 -0.187 0.000 0.902 253 P CB -0.053 31.518 31.700 -0.215 0.000 0.789 254 Q N -0.854 118.903 119.800 -0.072 0.000 2.226 254 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 254 Q C 2.040 178.024 176.000 -0.026 0.000 0.975 254 Q CA 1.172 56.950 55.803 -0.043 0.000 0.866 254 Q CB -1.247 27.477 28.738 -0.023 0.000 0.915 254 Q HN 0.121 nan 8.270 nan 0.000 0.440 255 V N 0.248 120.151 119.914 -0.018 0.000 2.261 255 V HA -0.241 3.880 4.120 0.000 0.000 0.246 255 V C 2.202 178.301 176.094 0.008 0.000 1.047 255 V CA 1.801 64.104 62.300 0.006 0.000 1.015 255 V CB -1.042 30.796 31.823 0.025 0.000 0.642 255 V HN 0.429 nan 8.190 nan 0.000 0.446 256 V N -2.187 117.719 119.914 -0.014 0.000 2.302 256 V HA -0.175 3.945 4.120 0.000 0.000 0.243 256 V C 2.314 178.406 176.094 -0.004 0.000 1.036 256 V CA 1.848 64.144 62.300 -0.007 0.000 1.020 256 V CB -1.529 30.252 31.823 -0.071 0.000 0.657 256 V HN 0.521 nan 8.190 nan 0.000 0.453 257 C N 0.479 119.739 119.300 -0.066 0.000 2.410 257 C HA -0.099 4.361 4.460 0.000 0.000 0.281 257 C C 2.733 177.724 174.990 0.001 0.000 1.318 257 C CA 1.587 60.568 59.018 -0.062 0.000 1.776 257 C CB -1.262 26.405 27.740 -0.120 0.000 1.942 257 C HN 0.740 nan 8.230 nan 0.000 0.508 258 E N 0.842 121.047 120.200 0.008 0.000 2.150 258 E HA -0.073 4.278 4.350 0.000 0.000 0.193 258 E C 2.092 178.720 176.600 0.046 0.000 0.985 258 E CA 1.433 57.851 56.400 0.030 0.000 0.814 258 E CB -0.126 29.587 29.700 0.021 0.000 0.752 258 E HN 0.616 nan 8.360 nan 0.000 0.466 259 A N -0.362 122.484 122.820 0.043 0.000 2.169 259 A HA 0.393 4.713 4.320 0.000 0.000 0.210 259 A C 2.142 179.758 177.584 0.052 0.000 1.168 259 A CA 0.748 52.814 52.037 0.049 0.000 0.813 259 A CB -0.145 18.884 19.000 0.049 0.000 0.861 259 A HN 0.275 nan 8.150 nan 0.000 0.481 260 A N 0.087 122.933 122.820 0.042 0.000 1.972 260 A HA -0.071 4.249 4.320 0.000 0.000 0.219 260 A C 2.290 179.954 177.584 0.133 0.000 1.169 260 A CA 2.113 54.149 52.037 -0.003 0.000 0.635 260 A CB -0.563 18.383 19.000 -0.091 0.000 0.810 260 A HN 0.421 nan 8.150 nan 0.000 0.446 261 S N -0.322 115.492 115.700 0.190 0.000 2.425 261 S HA 0.152 4.622 4.470 0.000 0.000 0.225 261 S C 2.163 176.850 174.600 0.146 0.000 1.024 261 S CA 0.685 59.040 58.200 0.257 0.000 0.951 261 S CB -0.270 63.071 63.200 0.235 0.000 0.796 261 S HN 0.773 nan 8.310 nan 0.000 0.498 262 A N 1.294 124.173 122.820 0.100 0.000 2.125 262 A HA 0.134 4.454 4.320 0.000 0.000 0.219 262 A C 2.055 179.676 177.584 0.061 0.000 1.156 262 A CA 1.495 53.574 52.037 0.069 0.000 0.671 262 A CB -0.827 18.204 19.000 0.052 0.000 0.794 262 A HN 0.516 nan 8.150 nan 0.000 0.459 263 G N -0.926 107.916 108.800 0.070 0.000 2.490 263 G HA2 0.051 4.011 3.960 0.000 0.000 0.211 263 G HA3 0.051 4.011 3.960 0.000 0.000 0.211 263 G C 1.458 176.404 174.900 0.077 0.000 1.159 263 G CA 0.512 45.642 45.100 0.050 0.000 0.819 263 G HN 0.368 nan 8.290 nan 0.000 0.539 264 L N 0.007 121.309 121.223 0.131 0.000 2.013 264 L HA -0.078 4.262 4.340 0.000 0.000 0.212 264 L C 2.679 179.610 176.870 0.102 0.000 1.073 264 L CA 1.290 56.221 54.840 0.151 0.000 0.753 264 L CB -0.090 42.084 42.059 0.192 0.000 0.890 264 L HN 0.291 nan 8.230 nan 0.000 0.432 265 L N -0.080 121.196 121.223 0.088 0.000 2.072 265 L HA -0.208 4.132 4.340 0.000 0.000 0.205 265 L C 2.464 179.387 176.870 0.087 0.000 1.079 265 L CA 1.742 56.629 54.840 0.077 0.000 0.752 265 L CB -0.688 41.412 42.059 0.068 0.000 0.906 265 L HN 0.133 nan 8.230 nan 0.000 0.436 266 K N -1.301 119.143 120.400 0.073 0.000 2.152 266 K HA -0.172 4.148 4.320 0.000 0.000 0.206 266 K C 1.778 178.432 176.600 0.089 0.000 1.048 266 K CA 1.824 58.148 56.287 0.061 0.000 0.933 266 K CB -0.067 32.447 32.500 0.022 0.000 0.721 266 K HN 0.440 nan 8.250 nan 0.000 0.447 267 T N 1.527 116.138 114.554 0.095 0.000 2.668 267 T HA -0.055 4.295 4.350 0.000 0.000 0.258 267 T C 1.779 176.612 174.700 0.222 0.000 1.051 267 T CA 1.086 63.273 62.100 0.146 0.000 1.155 267 T CB -0.157 68.777 68.868 0.110 0.000 0.864 267 T HN 0.138 nan 8.240 nan 0.000 0.413 268 L N 0.738 122.044 121.223 0.138 0.000 2.079 268 L HA -0.131 4.209 4.340 0.000 0.000 0.210 268 L C 2.842 179.775 176.870 0.105 0.000 1.081 268 L CA 1.374 56.267 54.840 0.089 0.000 0.752 268 L CB -0.530 41.566 42.059 0.060 0.000 0.896 268 L HN 0.216 nan 8.230 nan 0.000 0.433 269 R N 0.292 120.896 120.500 0.173 0.000 2.073 269 R HA -0.243 4.097 4.340 0.000 0.000 0.234 269 R C 2.474 178.953 176.300 0.298 0.000 1.134 269 R CA 1.947 58.215 56.100 0.280 0.000 0.952 269 R CB -0.471 29.972 30.300 0.238 0.000 0.850 269 R HN 0.306 nan 8.270 nan 0.000 0.433 270 F N 0.615 120.611 119.950 0.076 0.000 2.091 270 F HA -0.243 4.284 4.527 0.000 0.000 0.299 270 F C 1.709 177.508 175.800 -0.002 0.000 1.103 270 F CA 1.734 59.753 58.000 0.032 0.000 1.228 270 F CB -0.394 38.593 39.000 -0.023 0.000 0.984 270 F HN -0.150 nan 8.300 nan 0.000 0.477 271 V N 1.276 120.870 119.914 -0.532 0.000 2.283 271 V HA -0.250 3.870 4.120 0.000 0.000 0.243 271 V C 2.632 178.394 176.094 -0.553 0.000 1.039 271 V CA 2.155 63.951 62.300 -0.839 0.000 1.016 271 V CB -0.818 30.588 31.823 -0.695 0.000 0.650 271 V HN 0.328 nan 8.190 nan 0.000 0.449 272 K N 0.053 120.348 120.400 -0.175 0.000 2.032 272 K HA -0.199 4.121 4.320 0.000 0.000 0.209 272 K C 1.698 178.295 176.600 -0.005 0.000 1.048 272 K CA 1.924 58.232 56.287 0.035 0.000 0.927 272 K CB -0.423 32.040 32.500 -0.063 0.000 0.712 272 K HN 0.561 nan 8.250 nan 0.000 0.441 273 Y N 0.635 120.946 120.300 0.019 0.000 2.471 273 Y HA 0.093 4.643 4.550 0.000 0.000 0.321 273 Y C 0.100 176.010 175.900 0.017 0.000 1.195 273 Y CA -0.452 57.669 58.100 0.035 0.000 1.272 273 Y CB 0.128 38.606 38.460 0.031 0.000 1.097 273 Y HN -0.067 nan 8.280 nan 0.000 0.507 274 L N 3.140 124.419 121.223 0.093 0.000 2.261 274 L HA 0.272 4.612 4.340 0.000 0.000 0.289 274 L C -1.307 175.667 176.870 0.174 0.000 1.059 274 L CA -2.502 52.378 54.840 0.065 0.000 0.816 274 L CB 0.913 42.908 42.059 -0.108 0.000 1.191 274 L HN -0.105 nan 8.230 nan 0.000 0.431 275 P HA -0.222 nan 4.420 nan 0.000 0.216 275 P C 1.433 178.826 177.300 0.157 0.000 1.157 275 P CA 1.831 65.011 63.100 0.134 0.000 0.880 275 P CB -0.173 31.595 31.700 0.113 0.000 0.791 276 C N -3.873 115.541 119.300 0.191 0.000 2.511 276 C HA 0.154 4.614 4.460 0.000 0.000 0.277 276 C C 2.445 177.629 174.990 0.323 0.000 1.451 276 C CA -0.500 58.664 59.018 0.243 0.000 1.735 276 C CB -2.790 25.072 27.740 0.203 0.000 1.704 276 C HN 0.044 nan 8.230 nan 0.000 0.571 277 F N 1.745 121.758 119.950 0.104 0.000 2.505 277 F HA 0.122 4.649 4.527 0.000 0.000 0.289 277 F C 2.454 178.286 175.800 0.052 0.000 1.101 277 F CA 0.878 58.931 58.000 0.087 0.000 1.446 277 F CB -0.286 38.732 39.000 0.029 0.000 1.123 277 F HN 0.047 nan 8.300 nan 0.000 0.564 278 Q N 0.909 120.749 119.800 0.066 0.000 2.181 278 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 278 Q C 1.306 177.249 176.000 -0.095 0.000 0.980 278 Q CA 1.203 56.976 55.803 -0.051 0.000 0.862 278 Q CB -0.645 28.097 28.738 0.006 0.000 0.905 278 Q HN 0.476 nan 8.270 nan 0.000 0.429 279 I N 1.694 122.240 120.570 -0.040 0.000 2.426 279 I HA 0.063 4.233 4.170 0.000 0.000 0.282 279 I C -0.233 175.827 176.117 -0.095 0.000 1.064 279 I CA 0.173 61.434 61.300 -0.065 0.000 2.047 279 I CB -0.688 37.280 38.000 -0.054 0.000 1.497 279 I HN -0.036 nan 8.210 nan 0.000 0.899 280 L N 3.247 124.379 121.223 -0.152 0.000 2.549 280 L HA 0.327 4.667 4.340 0.000 0.000 0.259 280 L C -2.059 174.714 176.870 -0.162 0.000 0.934 280 L CA -1.275 53.469 54.840 -0.160 0.000 0.865 280 L CB 2.721 44.638 42.059 -0.236 0.000 1.352 280 L HN -0.094 nan 8.230 nan 0.000 0.410 281 P HA -0.014 nan 4.420 nan 0.000 0.242 281 P C 0.828 178.071 177.300 -0.095 0.000 1.198 281 P CA 0.379 63.425 63.100 -0.090 0.000 0.756 281 P CB 0.258 31.920 31.700 -0.064 0.000 0.911 282 L N -0.391 120.751 121.223 -0.134 0.000 2.848 282 L HA -0.376 3.964 4.340 0.000 0.000 0.400 282 L C 1.499 178.323 176.870 -0.078 0.000 2.308 282 L CA 2.731 57.498 54.840 -0.122 0.000 2.916 282 L CB -1.991 40.013 42.059 -0.093 0.000 1.824 282 L HN 0.194 nan 8.230 nan 0.000 0.807 283 D N -0.404 119.962 120.400 -0.056 0.000 2.149 283 D HA -0.232 4.408 4.640 0.000 0.000 0.198 283 D C 1.559 177.845 176.300 -0.022 0.000 0.990 283 D CA 1.970 55.950 54.000 -0.034 0.000 0.839 283 D CB -0.345 40.438 40.800 -0.027 0.000 0.948 283 D HN 0.730 nan 8.370 nan 0.000 0.460 284 Q N 0.523 120.305 119.800 -0.031 0.000 2.033 284 Q HA -0.117 4.223 4.340 0.000 0.000 0.196 284 Q C 2.365 178.359 176.000 -0.010 0.000 0.970 284 Q CA 0.845 56.643 55.803 -0.008 0.000 0.828 284 Q CB -0.725 28.009 28.738 -0.007 0.000 0.895 284 Q HN 0.560 nan 8.270 nan 0.000 0.440 285 Q N 0.457 120.195 119.800 -0.103 0.000 2.344 285 Q HA -0.209 4.131 4.340 0.000 0.000 0.212 285 Q C 1.826 177.835 176.000 0.015 0.000 0.991 285 Q CA 1.194 56.864 55.803 -0.221 0.000 0.897 285 Q CB -0.014 28.449 28.738 -0.460 0.000 0.915 285 Q HN 0.259 nan 8.270 nan 0.000 0.438 286 L N -1.349 119.886 121.223 0.020 0.000 2.200 286 L HA -0.012 4.328 4.340 0.000 0.000 0.200 286 L C 2.070 178.984 176.870 0.073 0.000 1.072 286 L CA 0.704 55.576 54.840 0.053 0.000 0.787 286 L CB -0.288 41.775 42.059 0.007 0.000 0.957 286 L HN 0.019 nan 8.230 nan 0.000 0.459 287 V N 0.691 120.640 119.914 0.057 0.000 2.311 287 V HA -0.404 3.716 4.120 0.000 0.000 0.256 287 V C 2.542 178.694 176.094 0.097 0.000 1.077 287 V CA 2.482 64.821 62.300 0.066 0.000 1.067 287 V CB -0.858 30.999 31.823 0.056 0.000 0.659 287 V HN 0.439 nan 8.190 nan 0.000 0.451 288 L N -0.705 120.600 121.223 0.136 0.000 1.948 288 L HA -0.141 4.199 4.340 0.000 0.000 0.212 288 L C 2.478 179.441 176.870 0.155 0.000 1.074 288 L CA 1.637 56.575 54.840 0.164 0.000 0.753 288 L CB -0.872 41.346 42.059 0.265 0.000 0.888 288 L HN 0.192 nan 8.230 nan 0.000 0.432 289 V N 0.032 120.055 119.914 0.182 0.000 2.439 289 V HA -0.322 3.798 4.120 0.000 0.000 0.253 289 V C 2.522 178.729 176.094 0.189 0.000 1.074 289 V CA 1.904 64.303 62.300 0.164 0.000 1.076 289 V CB -0.896 31.013 31.823 0.143 0.000 0.664 289 V HN 0.462 nan 8.190 nan 0.000 0.461 290 R N -0.565 120.017 120.500 0.138 0.000 2.341 290 R HA -0.104 4.236 4.340 0.000 0.000 0.213 290 R C 1.750 178.224 176.300 0.289 0.000 1.082 290 R CA 1.395 57.577 56.100 0.138 0.000 1.017 290 R CB 0.079 30.420 30.300 0.067 0.000 0.860 290 R HN 0.602 nan 8.270 nan 0.000 0.473 291 S N -1.904 113.954 115.700 0.263 0.000 3.186 291 S HA 0.009 4.479 4.470 0.000 0.000 0.253 291 S C 1.548 176.178 174.600 0.050 0.000 1.071 291 S CA 0.054 58.350 58.200 0.161 0.000 0.796 291 S CB 0.045 63.287 63.200 0.069 0.000 0.818 291 S HN 0.405 nan 8.310 nan 0.000 0.498 292 C N 3.996 123.331 119.300 0.057 0.000 2.400 292 C HA -0.079 4.381 4.460 0.000 0.000 0.291 292 C C 2.604 177.583 174.990 -0.018 0.000 1.372 292 C CA 0.370 59.379 59.018 -0.014 0.000 1.800 292 C CB -1.868 25.873 27.740 0.001 0.000 1.869 292 C HN 0.875 nan 8.230 nan 0.000 0.533 293 W N 2.558 123.826 121.300 -0.053 0.000 2.355 293 W HA -0.098 4.562 4.660 0.000 0.000 0.309 293 W C 2.154 178.638 176.519 -0.059 0.000 1.206 293 W CA 1.341 58.654 57.345 -0.053 0.000 1.284 293 W CB -1.528 27.899 29.460 -0.055 0.000 1.145 293 W HN 0.318 nan 8.180 nan 0.000 0.502 294 A N 2.815 124.797 122.820 -1.396 0.000 1.851 294 A HA -0.177 4.143 4.320 0.000 0.000 0.216 294 A C 0.210 177.436 177.584 -0.597 0.000 1.195 294 A CA 2.557 53.831 52.037 -1.272 0.000 0.622 294 A CB -2.150 16.130 19.000 -1.200 0.000 0.831 294 A HN 0.250 nan 8.150 nan 0.000 0.444 295 P HA -0.153 nan 4.420 nan 0.000 0.211 295 P C 1.547 178.688 177.300 -0.264 0.000 1.179 295 P CA 1.003 63.878 63.100 -0.376 0.000 0.910 295 P CB -0.251 31.267 31.700 -0.302 0.000 0.785 296 L N -1.399 119.720 121.223 -0.173 0.000 2.151 296 L HA -0.231 4.109 4.340 0.000 0.000 0.215 296 L C 2.550 179.370 176.870 -0.083 0.000 1.084 296 L CA 1.253 56.038 54.840 -0.091 0.000 0.764 296 L CB -0.847 41.203 42.059 -0.014 0.000 0.891 296 L HN 0.033 nan 8.230 nan 0.000 0.435 297 L N -0.890 120.276 121.223 -0.095 0.000 2.005 297 L HA -0.242 4.098 4.340 0.000 0.000 0.207 297 L C 2.767 179.578 176.870 -0.098 0.000 1.072 297 L CA 1.337 56.140 54.840 -0.062 0.000 0.744 297 L CB -0.110 41.922 42.059 -0.046 0.000 0.895 297 L HN 0.288 nan 8.230 nan 0.000 0.433 298 M N -0.511 118.985 119.600 -0.173 0.000 2.106 298 M HA -0.292 4.188 4.480 0.000 0.000 0.259 298 M C 2.337 178.604 176.300 -0.056 0.000 1.068 298 M CA 1.855 57.056 55.300 -0.165 0.000 1.100 298 M CB -1.377 30.963 32.600 -0.433 0.000 1.351 298 M HN 0.306 nan 8.290 nan 0.000 0.404 299 L N -0.224 120.985 121.223 -0.024 0.000 2.131 299 L HA -0.199 4.141 4.340 0.000 0.000 0.210 299 L C 2.747 179.537 176.870 -0.134 0.000 1.092 299 L CA 1.050 55.918 54.840 0.048 0.000 0.759 299 L CB -0.412 41.684 42.059 0.063 0.000 0.903 299 L HN 0.309 nan 8.230 nan 0.000 0.435 300 E N 0.026 120.145 120.200 -0.136 0.000 2.047 300 E HA -0.171 4.179 4.350 0.000 0.000 0.191 300 E C 2.322 178.853 176.600 -0.114 0.000 0.987 300 E CA 1.178 57.474 56.400 -0.173 0.000 0.799 300 E CB -0.204 29.431 29.700 -0.108 0.000 0.752 300 E HN 0.474 nan 8.360 nan 0.000 0.449 301 L N 0.391 121.625 121.223 0.019 0.000 2.046 301 L HA -0.158 4.182 4.340 0.000 0.000 0.208 301 L C 2.565 179.635 176.870 0.333 0.000 1.077 301 L CA 1.284 56.244 54.840 0.200 0.000 0.747 301 L CB -0.615 41.661 42.059 0.361 0.000 0.896 301 L HN 0.044 nan 8.230 nan 0.000 0.432 302 A N -0.724 122.226 122.820 0.215 0.000 2.015 302 A HA -0.230 4.090 4.320 0.000 0.000 0.219 302 A C 2.279 179.840 177.584 -0.039 0.000 1.163 302 A CA 1.434 53.536 52.037 0.108 0.000 0.646 302 A CB -0.431 18.288 19.000 -0.468 0.000 0.806 302 A HN 0.495 nan 8.150 nan 0.000 0.448 303 Q N -0.636 118.883 119.800 -0.468 0.000 2.187 303 Q HA -0.130 4.210 4.340 0.000 0.000 0.199 303 Q C 0.326 176.094 176.000 -0.387 0.000 0.957 303 Q CA 1.290 56.572 55.803 -0.869 0.000 0.857 303 Q CB 0.099 28.135 28.738 -1.170 0.000 0.929 303 Q HN 0.521 nan 8.270 nan 0.000 0.453 304 D N -0.602 119.709 120.400 -0.148 0.000 2.340 304 D HA 0.041 4.681 4.640 0.000 0.000 0.217 304 D C -0.815 175.596 176.300 0.184 0.000 1.081 304 D CA 0.132 54.151 54.000 0.031 0.000 0.842 304 D CB 0.043 40.864 40.800 0.035 0.000 0.934 304 D HN 0.272 nan 8.370 nan 0.000 0.511 305 H N -0.519 118.701 119.070 0.250 0.000 2.677 305 H HA -0.198 4.359 4.556 0.000 0.000 0.321 305 H C -0.030 175.405 175.328 0.179 0.000 1.171 305 H CA -0.066 56.072 56.048 0.150 0.000 1.139 305 H CB -1.758 27.843 29.762 -0.269 0.000 1.515 305 H HN 0.113 nan 8.280 nan 0.000 0.423 306 L N 1.731 123.223 121.223 0.448 0.000 2.407 306 L HA 0.231 4.571 4.340 0.000 0.000 0.282 306 L C 0.553 177.643 176.870 0.365 0.000 1.110 306 L CA -0.187 54.849 54.840 0.327 0.000 0.863 306 L CB 0.129 42.347 42.059 0.266 0.000 1.207 306 L HN 0.451 nan 8.230 nan 0.000 0.454 307 H N 5.440 124.615 119.070 0.175 0.000 2.525 307 H HA 0.618 5.174 4.556 0.000 0.000 0.339 307 H C -1.032 174.429 175.328 0.222 0.000 1.109 307 H CA -0.196 55.910 56.048 0.097 0.000 1.352 307 H CB 0.723 30.471 29.762 -0.023 0.000 1.461 307 H HN 0.562 nan 8.280 nan 0.000 0.533 308 F N 1.186 120.753 119.950 -0.638 0.000 2.703 308 F HA 0.474 5.001 4.527 0.000 0.000 0.308 308 F C -1.486 174.066 175.800 -0.413 0.000 1.126 308 F CA -1.014 56.771 58.000 -0.358 0.000 0.959 308 F CB 1.149 40.056 39.000 -0.155 0.000 1.297 308 F HN 0.484 nan 8.300 nan 0.000 0.441 309 E N 2.500 122.657 120.200 -0.072 0.000 2.396 309 E HA 0.685 5.035 4.350 0.000 0.000 0.251 309 E C -0.924 175.707 176.600 0.053 0.000 0.949 309 E CA -1.353 54.992 56.400 -0.091 0.000 0.834 309 E CB 2.434 32.131 29.700 -0.005 0.000 1.309 309 E HN 0.612 nan 8.360 nan 0.000 0.405 310 M N 0.509 120.072 119.600 -0.061 0.000 2.775 310 M HA 0.586 5.066 4.480 0.000 0.000 0.296 310 M C -0.789 175.310 176.300 -0.335 0.000 1.248 310 M CA -0.892 54.272 55.300 -0.226 0.000 0.800 310 M CB 2.204 34.731 32.600 -0.122 0.000 1.765 310 M HN 0.456 nan 8.290 nan 0.000 0.472 311 M N 0.933 120.222 119.600 -0.518 0.000 2.520 311 M HA 0.296 4.776 4.480 0.000 0.000 0.280 311 M C -1.130 175.045 176.300 -0.208 0.000 1.232 311 M CA -0.628 54.479 55.300 -0.321 0.000 0.892 311 M CB 2.713 35.122 32.600 -0.319 0.000 1.728 311 M HN 0.717 nan 8.290 nan 0.000 0.475 354 L N -0.777 120.495 121.223 0.081 0.000 2.630 354 L HA 0.250 4.591 4.340 0.000 0.000 0.249 354 L C 0.044 176.934 176.870 0.034 0.000 1.130 354 L CA -0.937 53.933 54.840 0.051 0.000 0.987 354 L CB 1.182 43.273 42.059 0.052 0.000 1.575 354 L HN -0.042 nan 8.230 nan 0.000 0.386 355 L N 0.749 121.991 121.223 0.032 0.000 2.189 355 L HA 0.333 4.673 4.340 0.000 0.000 0.199 355 L C -1.506 175.383 176.870 0.030 0.000 1.074 355 L CA 0.718 55.574 54.840 0.026 0.000 0.783 355 L CB -1.033 41.040 42.059 0.023 0.000 0.955 355 L HN 0.317 nan 8.230 nan 0.000 0.460 356 P HA -0.018 nan 4.420 nan 0.000 0.253 356 P C -0.063 177.263 177.300 0.044 0.000 1.159 356 P CA 0.991 64.116 63.100 0.041 0.000 0.779 356 P CB 0.398 32.128 31.700 0.050 0.000 0.745 357 A N 4.468 127.310 122.820 0.037 0.000 1.909 357 A HA 0.236 4.556 4.320 0.000 0.000 0.209 357 A C 2.068 179.676 177.584 0.040 0.000 1.247 357 A CA 0.943 53.002 52.037 0.035 0.000 0.660 357 A CB -1.078 17.936 19.000 0.023 0.000 0.910 357 A HN 0.446 nan 8.150 nan 0.000 0.465 358 A N 0.396 123.236 122.820 0.033 0.000 1.958 358 A HA 0.024 4.344 4.320 0.000 0.000 0.221 358 A C 2.441 180.053 177.584 0.046 0.000 1.178 358 A CA 2.477 54.531 52.037 0.028 0.000 0.642 358 A CB -1.028 17.986 19.000 0.025 0.000 0.816 358 A HN 1.101 nan 8.150 nan 0.000 0.453 359 A N -0.823 122.033 122.820 0.060 0.000 1.877 359 A HA 0.014 4.334 4.320 0.000 0.000 0.216 359 A C 2.263 179.909 177.584 0.104 0.000 1.186 359 A CA 1.800 53.885 52.037 0.080 0.000 0.620 359 A CB -0.934 18.112 19.000 0.078 0.000 0.822 359 A HN 0.408 nan 8.150 nan 0.000 0.443 360 V N -0.228 119.746 119.914 0.101 0.000 2.307 360 V HA -0.268 3.852 4.120 0.000 0.000 0.245 360 V C 2.742 178.912 176.094 0.127 0.000 1.045 360 V CA 2.359 64.736 62.300 0.127 0.000 1.024 360 V CB -0.723 31.159 31.823 0.099 0.000 0.651 360 V HN 0.708 nan 8.190 nan 0.000 0.449 361 Q N 0.222 120.075 119.800 0.088 0.000 2.226 361 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 361 Q C 2.015 178.073 176.000 0.096 0.000 0.975 361 Q CA 1.843 57.695 55.803 0.081 0.000 0.866 361 Q CB -0.444 28.320 28.738 0.044 0.000 0.915 361 Q HN 0.629 nan 8.270 nan 0.000 0.440 362 A N 0.136 123.009 122.820 0.088 0.000 1.873 362 A HA -0.116 4.204 4.320 0.000 0.000 0.215 362 A C 2.046 179.736 177.584 0.177 0.000 1.186 362 A CA 1.385 53.475 52.037 0.088 0.000 0.616 362 A CB -0.686 18.357 19.000 0.071 0.000 0.823 362 A HN 0.455 nan 8.150 nan 0.000 0.442 363 I N -0.501 120.201 120.570 0.221 0.000 2.163 363 I HA -0.315 3.855 4.170 0.000 0.000 0.243 363 I C 2.566 178.961 176.117 0.463 0.000 1.085 363 I CA 1.999 63.523 61.300 0.373 0.000 1.347 363 I CB -0.401 37.868 38.000 0.448 0.000 1.044 363 I HN 0.345 nan 8.210 nan 0.000 0.408 364 K N 0.928 121.495 120.400 0.279 0.000 2.001 364 K HA -0.198 4.122 4.320 0.000 0.000 0.214 364 K C 2.312 179.064 176.600 0.254 0.000 1.050 364 K CA 2.178 58.561 56.287 0.161 0.000 0.934 364 K CB -0.080 32.509 32.500 0.148 0.000 0.718 364 K HN 0.163 nan 8.250 nan 0.000 0.443 365 S N 0.393 116.251 115.700 0.263 0.000 2.400 365 S HA -0.172 4.298 4.470 0.000 0.000 0.232 365 S C 1.504 176.225 174.600 0.203 0.000 1.025 365 S CA 1.379 59.727 58.200 0.248 0.000 0.993 365 S CB -0.406 62.882 63.200 0.147 0.000 0.808 365 S HN 0.380 nan 8.310 nan 0.000 0.478 366 F N 1.765 121.733 119.950 0.029 0.000 2.060 366 F HA -0.027 4.500 4.527 0.000 0.000 0.295 366 F C 1.706 177.329 175.800 -0.295 0.000 1.120 366 F CA 1.099 59.028 58.000 -0.117 0.000 1.205 366 F CB -0.746 38.142 39.000 -0.188 0.000 0.986 366 F HN 0.121 nan 8.300 nan 0.000 0.470 367 F N -0.159 119.365 119.950 -0.710 0.000 2.154 367 F HA -0.215 4.312 4.527 0.000 0.000 0.301 367 F C 2.295 177.201 175.800 -1.491 0.000 1.087 367 F CA 1.875 59.039 58.000 -1.394 0.000 1.274 367 F CB -1.098 37.069 39.000 -1.388 0.000 1.009 367 F HN 0.002 nan 8.300 nan 0.000 0.485 368 F N 0.110 119.789 119.950 -0.452 0.000 2.146 368 F HA -0.168 4.359 4.527 0.000 0.000 0.298 368 F C 2.441 178.165 175.800 -0.126 0.000 1.096 368 F CA 1.250 59.179 58.000 -0.118 0.000 1.275 368 F CB -0.438 38.584 39.000 0.037 0.000 1.008 368 F HN -0.186 nan 8.300 nan 0.000 0.480 369 K N -0.246 120.148 120.400 -0.011 0.000 2.209 369 K HA -0.170 4.150 4.320 0.000 0.000 0.204 369 K C 1.991 178.499 176.600 -0.154 0.000 1.048 369 K CA 1.441 57.700 56.287 -0.048 0.000 0.940 369 K CB -0.376 32.103 32.500 -0.035 0.000 0.729 369 K HN 0.279 nan 8.250 nan 0.000 0.451 370 C N 0.018 119.075 119.300 -0.405 0.000 2.508 370 C HA -0.043 4.417 4.460 0.000 0.000 0.280 370 C C 2.292 177.225 174.990 -0.095 0.000 1.262 370 C CA 0.235 58.998 59.018 -0.425 0.000 1.706 370 C CB -1.028 26.230 27.740 -0.803 0.000 2.078 370 C HN 0.684 nan 8.230 nan 0.000 0.480 371 W N 0.753 122.044 121.300 -0.016 0.000 2.342 371 W HA -0.107 4.553 4.660 0.000 0.000 0.297 371 W C 2.892 179.463 176.519 0.088 0.000 1.213 371 W CA 1.491 58.892 57.345 0.094 0.000 1.251 371 W CB -1.809 27.759 29.460 0.180 0.000 1.136 371 W HN 0.395 nan 8.180 nan 0.000 0.526 372 S N 0.384 116.258 115.700 0.290 0.000 2.400 372 S HA -0.149 4.321 4.470 0.000 0.000 0.232 372 S C 1.652 176.310 174.600 0.097 0.000 1.025 372 S CA 1.137 59.439 58.200 0.170 0.000 0.993 372 S CB -0.279 62.992 63.200 0.120 0.000 0.808 372 S HN 0.238 nan 8.310 nan 0.000 0.478 373 L N 1.097 122.355 121.223 0.058 0.000 2.628 373 L HA 0.274 4.614 4.340 0.000 0.000 0.229 373 L C 0.084 176.964 176.870 0.017 0.000 1.137 373 L CA -0.269 54.575 54.840 0.007 0.000 0.909 373 L CB -0.509 41.516 42.059 -0.056 0.000 1.137 373 L HN 0.172 nan 8.230 nan 0.000 0.470 374 N N 1.442 120.190 118.700 0.080 0.000 2.686 374 N HA -0.205 4.535 4.740 0.000 0.000 0.261 374 N C -0.282 175.259 175.510 0.051 0.000 1.001 374 N CA 0.849 53.959 53.050 0.099 0.000 0.764 374 N CB -1.312 37.224 38.487 0.081 0.000 0.898 374 N HN 0.325 nan 8.380 nan 0.000 0.544 375 I N 0.884 121.449 120.570 -0.009 0.000 2.505 375 I HA -0.034 4.136 4.170 0.000 0.000 0.287 375 I C 1.147 177.259 176.117 -0.008 0.000 1.104 375 I CA -0.491 60.702 61.300 -0.178 0.000 1.387 375 I CB 0.264 37.839 38.000 -0.708 0.000 1.404 375 I HN 0.237 nan 8.210 nan 0.000 0.528 376 D N 3.611 124.020 120.400 0.016 0.000 2.414 376 D HA 0.081 4.721 4.640 0.000 0.000 0.259 376 D C 1.074 177.427 176.300 0.089 0.000 1.269 376 D CA -0.453 53.597 54.000 0.084 0.000 1.028 376 D CB 0.355 41.212 40.800 0.095 0.000 1.093 376 D HN 0.477 nan 8.370 nan 0.000 0.545 377 T N -0.708 113.877 114.554 0.051 0.000 2.643 377 T HA -0.162 4.189 4.350 0.000 0.000 0.264 377 T C 1.625 176.232 174.700 -0.155 0.000 1.045 377 T CA 1.314 63.412 62.100 -0.004 0.000 1.155 377 T CB -0.323 68.525 68.868 -0.033 0.000 0.863 377 T HN 0.360 nan 8.240 nan 0.000 0.420 378 K N 1.096 121.322 120.400 -0.290 0.000 2.020 378 K HA -0.171 4.149 4.320 0.000 0.000 0.212 378 K C 2.499 178.642 176.600 -0.761 0.000 1.050 378 K CA 1.683 57.578 56.287 -0.654 0.000 0.929 378 K CB -0.255 31.829 32.500 -0.694 0.000 0.714 378 K HN 0.497 nan 8.250 nan 0.000 0.443 379 E N -0.091 119.862 120.200 -0.412 0.000 2.070 379 E HA -0.231 4.119 4.350 0.000 0.000 0.197 379 E C 2.028 178.509 176.600 -0.198 0.000 1.004 379 E CA 1.536 57.816 56.400 -0.199 0.000 0.805 379 E CB -0.245 29.372 29.700 -0.138 0.000 0.744 379 E HN 0.301 nan 8.360 nan 0.000 0.451 380 Y N 0.576 120.754 120.300 -0.203 0.000 2.165 380 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 380 Y C 2.323 178.072 175.900 -0.250 0.000 1.155 380 Y CA 1.217 59.201 58.100 -0.193 0.000 1.164 380 Y CB -0.634 37.713 38.460 -0.187 0.000 0.978 380 Y HN 0.062 nan 8.280 nan 0.000 0.513 381 A N -0.498 122.199 122.820 -0.205 0.000 1.845 381 A HA -0.224 4.096 4.320 0.000 0.000 0.215 381 A C 1.932 179.439 177.584 -0.128 0.000 1.195 381 A CA 1.881 53.744 52.037 -0.289 0.000 0.616 381 A CB -1.452 17.287 19.000 -0.435 0.000 0.832 381 A HN 0.484 nan 8.150 nan 0.000 0.443 382 Y N 0.289 120.575 120.300 -0.024 0.000 2.315 382 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 382 Y C 2.135 178.023 175.900 -0.019 0.000 1.154 382 Y CA 0.693 58.788 58.100 -0.007 0.000 1.229 382 Y CB -0.996 37.446 38.460 -0.029 0.000 0.980 382 Y HN 0.191 nan 8.280 nan 0.000 0.540 383 L N -0.180 121.091 121.223 0.080 0.000 2.027 383 L HA -0.225 4.115 4.340 0.000 0.000 0.206 383 L C 2.410 179.284 176.870 0.007 0.000 1.074 383 L CA 1.446 56.302 54.840 0.027 0.000 0.745 383 L CB -0.476 41.573 42.059 -0.017 0.000 0.898 383 L HN 0.150 nan 8.230 nan 0.000 0.433 384 K N -0.018 120.377 120.400 -0.009 0.000 2.032 384 K HA -0.167 4.153 4.320 0.000 0.000 0.209 384 K C 2.106 178.673 176.600 -0.055 0.000 1.048 384 K CA 1.515 57.782 56.287 -0.033 0.000 0.927 384 K CB -0.680 31.753 32.500 -0.112 0.000 0.712 384 K HN 0.416 nan 8.250 nan 0.000 0.441 385 G N 1.113 109.895 108.800 -0.030 0.000 2.491 385 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 385 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 385 G C 1.508 176.209 174.900 -0.331 0.000 1.180 385 G CA 1.658 46.591 45.100 -0.278 0.000 0.774 385 G HN 0.247 nan 8.290 nan 0.000 0.562 386 T N 0.687 115.212 114.554 -0.048 0.000 2.721 386 T HA -0.156 4.194 4.350 0.000 0.000 0.268 386 T C 2.485 177.158 174.700 -0.044 0.000 1.038 386 T CA 1.472 63.579 62.100 0.012 0.000 1.145 386 T CB -0.233 68.654 68.868 0.032 0.000 0.858 386 T HN 0.122 nan 8.240 nan 0.000 0.459 387 V N 0.895 120.749 119.914 -0.099 0.000 2.407 387 V HA -0.008 4.112 4.120 0.000 0.000 0.245 387 V C 2.311 178.325 176.094 -0.132 0.000 1.041 387 V CA 0.917 63.157 62.300 -0.101 0.000 1.040 387 V CB -0.682 31.077 31.823 -0.106 0.000 0.671 387 V HN 0.305 nan 8.190 nan 0.000 0.455 388 L N 0.158 121.225 121.223 -0.262 0.000 2.042 388 L HA -0.056 4.284 4.340 0.000 0.000 0.210 388 L C 0.870 177.626 176.870 -0.190 0.000 1.076 388 L CA 1.815 56.459 54.840 -0.327 0.000 0.749 388 L CB -0.496 41.195 42.059 -0.614 0.000 0.893 388 L HN 0.306 nan 8.230 nan 0.000 0.432 389 F N 0.856 120.817 119.950 0.019 0.000 2.309 389 F HA 0.309 4.836 4.527 0.000 0.000 0.366 389 F C 0.040 175.847 175.800 0.011 0.000 1.104 389 F CA -1.028 56.979 58.000 0.011 0.000 1.179 389 F CB -0.273 38.723 39.000 -0.007 0.000 1.437 389 F HN 0.218 nan 8.300 nan 0.000 0.528 390 N N 2.293 121.095 118.700 0.170 0.000 2.296 390 N HA 0.406 5.146 4.740 0.000 0.000 0.294 390 N C -2.474 173.092 175.510 0.092 0.000 1.033 390 N CA -2.114 51.005 53.050 0.114 0.000 0.839 390 N CB 2.220 40.743 38.487 0.059 0.000 1.395 390 N HN -0.004 nan 8.380 nan 0.000 0.479 391 P HA -0.026 nan 4.420 nan 0.000 0.234 391 P C -0.280 177.048 177.300 0.047 0.000 1.167 391 P CA 0.685 63.821 63.100 0.060 0.000 0.763 391 P CB 0.335 32.065 31.700 0.050 0.000 0.835 392 D N 0.282 120.705 120.400 0.039 0.000 2.178 392 D HA -0.044 4.596 4.640 0.000 0.000 0.202 392 D C 0.947 177.261 176.300 0.023 0.000 0.974 392 D CA 0.438 54.453 54.000 0.025 0.000 0.841 392 D CB -0.678 40.130 40.800 0.013 0.000 0.953 392 D HN 0.191 nan 8.370 nan 0.000 0.478 393 L N 1.876 123.117 121.223 0.030 0.000 2.678 393 L HA 0.002 4.342 4.340 0.000 0.000 0.285 393 L C -2.012 174.875 176.870 0.029 0.000 1.233 393 L CA -0.943 53.914 54.840 0.030 0.000 0.920 393 L CB -0.254 41.832 42.059 0.045 0.000 1.176 393 L HN -0.118 nan 8.230 nan 0.000 0.495 394 P HA 0.182 nan 4.420 nan 0.000 0.276 394 P C 0.684 177.997 177.300 0.022 0.000 1.230 394 P CA 0.273 63.384 63.100 0.019 0.000 0.776 394 P CB 1.293 33.001 31.700 0.013 0.000 0.888 395 G N 1.716 110.528 108.800 0.021 0.000 2.201 395 G HA2 -0.194 3.766 3.960 0.000 0.000 0.212 395 G HA3 -0.194 3.766 3.960 0.000 0.000 0.212 395 G C -0.084 174.831 174.900 0.024 0.000 0.994 395 G CA -0.551 44.561 45.100 0.020 0.000 0.644 395 G HN 0.444 nan 8.290 nan 0.000 0.508 396 L N 0.894 122.136 121.223 0.032 0.000 2.456 396 L HA 0.327 4.667 4.340 0.000 0.000 0.272 396 L C 1.551 178.440 176.870 0.033 0.000 1.189 396 L CA 0.101 54.966 54.840 0.040 0.000 0.846 396 L CB 0.877 42.967 42.059 0.052 0.000 1.111 396 L HN 0.136 nan 8.230 nan 0.000 0.475 397 Q N 1.707 121.527 119.800 0.034 0.000 2.189 397 Q HA 0.132 4.472 4.340 0.000 0.000 0.223 397 Q C 0.265 176.285 176.000 0.033 0.000 0.828 397 Q CA 0.106 55.923 55.803 0.024 0.000 0.967 397 Q CB 0.889 29.633 28.738 0.010 0.000 1.139 397 Q HN 0.870 nan 8.270 nan 0.000 0.497 398 C N -1.914 117.422 119.300 0.060 0.000 2.887 398 C HA 0.461 4.921 4.460 0.000 0.000 0.240 398 C C 1.855 176.912 174.990 0.111 0.000 1.872 398 C CA -0.771 58.305 59.018 0.097 0.000 1.626 398 C CB -1.312 26.522 27.740 0.157 0.000 3.115 398 C HN -0.035 nan 8.230 nan 0.000 0.488 399 V N 1.992 121.947 119.914 0.069 0.000 2.231 399 V HA -0.279 3.841 4.120 0.000 0.000 0.248 399 V C 2.802 178.930 176.094 0.056 0.000 1.054 399 V CA 2.248 64.581 62.300 0.056 0.000 1.015 399 V CB -0.520 31.327 31.823 0.040 0.000 0.638 399 V HN 0.672 nan 8.190 nan 0.000 0.444 400 K N -1.211 119.223 120.400 0.057 0.000 2.281 400 K HA -0.231 4.089 4.320 0.000 0.000 0.203 400 K C 2.120 178.771 176.600 0.085 0.000 1.046 400 K CA 1.815 58.131 56.287 0.048 0.000 0.938 400 K CB -0.315 32.204 32.500 0.033 0.000 0.737 400 K HN 0.615 nan 8.250 nan 0.000 0.458 401 Y N 2.009 122.289 120.300 -0.033 0.000 2.176 401 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 401 Y C 1.791 177.643 175.900 -0.080 0.000 1.122 401 Y CA 1.114 59.183 58.100 -0.052 0.000 1.128 401 Y CB -0.316 38.117 38.460 -0.044 0.000 1.005 401 Y HN -0.015 nan 8.280 nan 0.000 0.509 402 I N -1.755 118.660 120.570 -0.260 0.000 2.315 402 I HA -0.158 4.012 4.170 0.000 0.000 0.248 402 I C 1.854 177.843 176.117 -0.213 0.000 1.117 402 I CA 1.669 62.740 61.300 -0.381 0.000 1.404 402 I CB -0.889 37.037 38.000 -0.123 0.000 1.071 402 I HN 0.191 nan 8.210 nan 0.000 0.419 403 E N 1.853 122.014 120.200 -0.065 0.000 2.114 403 E HA -0.198 4.153 4.350 0.000 0.000 0.199 403 E C 2.310 178.920 176.600 0.018 0.000 1.008 403 E CA 1.643 58.046 56.400 0.006 0.000 0.810 403 E CB -0.347 29.367 29.700 0.023 0.000 0.739 403 E HN 0.750 nan 8.360 nan 0.000 0.456 404 G N 0.971 109.742 108.800 -0.050 0.000 2.404 404 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 404 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 404 G C 1.575 176.465 174.900 -0.017 0.000 1.174 404 G CA 0.346 45.437 45.100 -0.015 0.000 0.780 404 G HN 0.074 nan 8.290 nan 0.000 0.537 405 L N 0.188 121.233 121.223 -0.298 0.000 1.990 405 L HA -0.225 4.115 4.340 0.000 0.000 0.213 405 L C 2.977 179.695 176.870 -0.253 0.000 1.072 405 L CA 1.915 56.435 54.840 -0.532 0.000 0.755 405 L CB -0.598 40.625 42.059 -1.393 0.000 0.889 405 L HN 0.308 nan 8.230 nan 0.000 0.432 406 Q N -0.306 119.420 119.800 -0.123 0.000 2.096 406 Q HA -0.290 4.050 4.340 0.000 0.000 0.208 406 Q C 1.918 178.019 176.000 0.168 0.000 0.993 406 Q CA 2.403 58.315 55.803 0.182 0.000 0.862 406 Q CB -0.641 28.194 28.738 0.162 0.000 0.915 406 Q HN 0.493 nan 8.270 nan 0.000 0.416 407 W N 0.728 122.020 121.300 -0.014 0.000 2.352 407 W HA -0.117 4.543 4.660 0.000 0.000 0.322 407 W C 2.130 178.648 176.519 -0.002 0.000 1.208 407 W CA 2.104 59.447 57.345 -0.004 0.000 1.286 407 W CB -0.283 29.165 29.460 -0.020 0.000 1.167 407 W HN 0.065 nan 8.180 nan 0.000 0.469 408 R N -0.319 120.385 120.500 0.341 0.000 2.261 408 R HA -0.146 4.194 4.340 0.000 0.000 0.236 408 R C 1.928 178.208 176.300 -0.035 0.000 1.141 408 R CA 1.696 57.895 56.100 0.165 0.000 1.001 408 R CB -0.680 29.751 30.300 0.218 0.000 0.866 408 R HN 0.253 nan 8.270 nan 0.000 0.468 409 T N 0.815 115.379 114.554 0.017 0.000 2.698 409 T HA -0.124 4.226 4.350 0.000 0.000 0.260 409 T C 1.682 176.308 174.700 -0.122 0.000 1.044 409 T CA 0.974 63.096 62.100 0.036 0.000 1.149 409 T CB -0.080 68.918 68.868 0.217 0.000 0.864 409 T HN 0.318 nan 8.240 nan 0.000 0.419 410 Q N 0.463 120.180 119.800 -0.139 0.000 2.364 410 Q HA -0.123 4.217 4.340 0.000 0.000 0.209 410 Q C 2.323 178.141 176.000 -0.304 0.000 0.977 410 Q CA 0.897 56.592 55.803 -0.181 0.000 0.885 410 Q CB -0.097 28.551 28.738 -0.150 0.000 0.941 410 Q HN 0.388 nan 8.270 nan 0.000 0.464 411 Q N 1.182 120.699 119.800 -0.471 0.000 2.033 411 Q HA -0.074 4.266 4.340 0.000 0.000 0.196 411 Q C 1.740 177.550 176.000 -0.317 0.000 0.970 411 Q CA 1.130 56.613 55.803 -0.534 0.000 0.828 411 Q CB -0.184 28.058 28.738 -0.826 0.000 0.895 411 Q HN 0.464 nan 8.270 nan 0.000 0.440 412 I N 0.181 120.572 120.570 -0.300 0.000 2.756 412 I HA -0.162 4.008 4.170 0.000 0.000 0.262 412 I C 1.521 177.331 176.117 -0.511 0.000 1.225 412 I CA 0.511 61.621 61.300 -0.317 0.000 1.472 412 I CB 0.092 37.923 38.000 -0.281 0.000 1.094 412 I HN 0.370 nan 8.210 nan 0.000 0.454 413 L N 0.016 120.932 121.223 -0.511 0.000 2.102 413 L HA -0.063 4.277 4.340 0.000 0.000 0.202 413 L C 2.284 179.116 176.870 -0.062 0.000 1.076 413 L CA 2.059 56.651 54.840 -0.414 0.000 0.761 413 L CB -1.177 40.752 42.059 -0.218 0.000 0.921 413 L HN 0.076 nan 8.230 nan 0.000 0.444 414 T N -0.282 114.259 114.554 -0.021 0.000 2.759 414 T HA -0.224 4.126 4.350 0.000 0.000 0.269 414 T C 1.716 176.452 174.700 0.061 0.000 1.042 414 T CA 1.716 63.894 62.100 0.130 0.000 1.140 414 T CB -0.183 68.681 68.868 -0.007 0.000 0.864 414 T HN 0.408 nan 8.240 nan 0.000 0.455 415 E N 0.567 120.755 120.200 -0.019 0.000 2.077 415 E HA -0.178 4.172 4.350 0.000 0.000 0.193 415 E C 1.861 178.494 176.600 0.055 0.000 0.989 415 E CA 1.609 58.008 56.400 -0.001 0.000 0.800 415 E CB -0.362 29.325 29.700 -0.021 0.000 0.746 415 E HN 0.714 nan 8.360 nan 0.000 0.452 416 H N -0.185 118.888 119.070 0.004 0.000 2.321 416 H HA -0.048 4.508 4.556 0.000 0.000 0.300 416 H C 1.976 177.349 175.328 0.075 0.000 1.087 416 H CA 2.249 58.343 56.048 0.076 0.000 1.319 416 H CB -0.232 29.638 29.762 0.181 0.000 1.379 416 H HN 0.217 nan 8.280 nan 0.000 0.501 417 I N -0.095 120.527 120.570 0.087 0.000 2.127 417 I HA -0.300 3.870 4.170 0.000 0.000 0.241 417 I C 2.649 178.768 176.117 0.004 0.000 1.075 417 I CA 1.508 62.833 61.300 0.041 0.000 1.334 417 I CB -0.356 37.732 38.000 0.148 0.000 1.040 417 I HN 0.218 nan 8.210 nan 0.000 0.405 418 R N 0.494 121.019 120.500 0.041 0.000 2.113 418 R HA -0.199 4.141 4.340 0.000 0.000 0.244 418 R C 2.185 178.469 176.300 -0.027 0.000 1.142 418 R CA 1.693 57.801 56.100 0.013 0.000 0.953 418 R CB -0.303 29.996 30.300 -0.001 0.000 0.860 418 R HN 0.223 nan 8.270 nan 0.000 0.438 419 M N -0.268 119.295 119.600 -0.062 0.000 2.539 419 M HA -0.101 4.379 4.480 0.000 0.000 0.261 419 M C 1.348 177.594 176.300 -0.091 0.000 1.069 419 M CA 1.526 56.781 55.300 -0.076 0.000 1.081 419 M CB -0.441 32.105 32.600 -0.090 0.000 1.412 419 M HN 0.387 nan 8.290 nan 0.000 0.482 420 M N -2.324 117.211 119.600 -0.107 0.000 1.790 420 M HA 0.167 4.647 4.480 0.000 0.000 0.170 420 M C -0.402 175.867 176.300 -0.051 0.000 1.824 420 M CA -0.299 54.948 55.300 -0.087 0.000 0.849 420 M CB 0.555 33.073 32.600 -0.137 0.000 1.585 420 M HN -0.214 nan 8.290 nan 0.000 0.629 421 Q N 3.394 123.161 119.800 -0.055 0.000 2.262 421 Q HA 0.320 4.660 4.340 0.000 0.000 0.272 421 Q C -0.559 175.438 176.000 -0.005 0.000 1.076 421 Q CA 0.116 55.906 55.803 -0.022 0.000 0.905 421 Q CB 1.031 29.760 28.738 -0.015 0.000 1.182 421 Q HN 0.277 nan 8.270 nan 0.000 0.390 422 R N 1.528 122.031 120.500 0.004 0.000 2.650 422 R HA 0.151 4.491 4.340 0.000 0.000 0.232 422 R C -0.126 176.193 176.300 0.032 0.000 1.247 422 R CA -0.808 55.306 56.100 0.023 0.000 1.061 422 R CB 0.442 30.752 30.300 0.016 0.000 1.279 422 R HN 0.578 nan 8.270 nan 0.000 0.549 423 E N 0.616 120.845 120.200 0.047 0.000 2.302 423 E HA -0.256 4.094 4.350 0.000 0.000 0.186 423 E C 0.108 176.747 176.600 0.065 0.000 1.444 423 E CA 0.491 56.920 56.400 0.049 0.000 0.671 423 E CB -1.211 28.500 29.700 0.017 0.000 1.122 423 E HN 0.651 nan 8.360 nan 0.000 0.366 424 Y N 1.671 121.963 120.300 -0.014 0.000 2.014 424 Y HA -0.346 4.204 4.550 0.000 0.000 0.270 424 Y C 2.327 178.219 175.900 -0.013 0.000 1.145 424 Y CA 2.812 60.903 58.100 -0.015 0.000 1.106 424 Y CB -0.160 38.288 38.460 -0.019 0.000 0.968 424 Y HN 0.302 nan 8.280 nan 0.000 0.484 425 Q N 0.429 120.292 119.800 0.105 0.000 2.268 425 Q HA -0.204 4.136 4.340 0.000 0.000 0.210 425 Q C 2.181 178.115 176.000 -0.109 0.000 0.988 425 Q CA 2.093 57.892 55.803 -0.007 0.000 0.883 425 Q CB -0.498 28.285 28.738 0.075 0.000 0.911 425 Q HN 0.674 nan 8.270 nan 0.000 0.430 426 I N -0.697 119.822 120.570 -0.085 0.000 2.130 426 I HA -0.262 3.908 4.170 0.000 0.000 0.234 426 I C 2.319 178.363 176.117 -0.121 0.000 1.067 426 I CA 1.244 62.495 61.300 -0.081 0.000 1.339 426 I CB -0.209 37.764 38.000 -0.044 0.000 1.073 426 I HN 0.111 nan 8.210 nan 0.000 0.405 427 R N 0.837 121.252 120.500 -0.140 0.000 2.152 427 R HA -0.161 4.179 4.340 0.000 0.000 0.232 427 R C 2.333 178.506 176.300 -0.211 0.000 1.117 427 R CA 1.859 57.873 56.100 -0.143 0.000 0.981 427 R CB -0.409 29.827 30.300 -0.107 0.000 0.870 427 R HN 0.300 nan 8.270 nan 0.000 0.451 428 S N -0.537 114.940 115.700 -0.371 0.000 2.329 428 S HA -0.037 4.433 4.470 0.000 0.000 0.215 428 S C 1.993 176.460 174.600 -0.221 0.000 1.031 428 S CA 1.096 59.040 58.200 -0.427 0.000 0.985 428 S CB -0.533 62.153 63.200 -0.858 0.000 0.917 428 S HN 0.505 nan 8.310 nan 0.000 0.441 429 A N 0.756 123.469 122.820 -0.178 0.000 2.070 429 A HA -0.084 4.236 4.320 0.000 0.000 0.220 429 A C 1.992 179.525 177.584 -0.086 0.000 1.159 429 A CA 1.777 53.754 52.037 -0.100 0.000 0.656 429 A CB -0.805 18.148 19.000 -0.078 0.000 0.800 429 A HN 0.769 nan 8.150 nan 0.000 0.453 430 E N -0.133 120.008 120.200 -0.097 0.000 2.031 430 E HA -0.168 4.182 4.350 0.000 0.000 0.193 430 E C 1.903 178.462 176.600 -0.070 0.000 0.994 430 E CA 1.350 57.703 56.400 -0.078 0.000 0.800 430 E CB -0.205 29.447 29.700 -0.079 0.000 0.752 430 E HN 0.655 nan 8.360 nan 0.000 0.447 431 L N 0.861 122.033 121.223 -0.084 0.000 2.093 431 L HA -0.171 4.169 4.340 0.000 0.000 0.208 431 L C 2.237 179.087 176.870 -0.033 0.000 1.085 431 L CA 0.833 55.628 54.840 -0.074 0.000 0.755 431 L CB -0.536 41.472 42.059 -0.086 0.000 0.904 431 L HN 0.227 nan 8.230 nan 0.000 0.435 432 N N -0.316 118.367 118.700 -0.028 0.000 2.348 432 N HA -0.140 4.601 4.740 0.000 0.000 0.185 432 N C 1.875 177.424 175.510 0.066 0.000 1.019 432 N CA 1.324 54.384 53.050 0.017 0.000 0.880 432 N CB 0.079 38.571 38.487 0.008 0.000 0.965 432 N HN 0.322 nan 8.380 nan 0.000 0.437 433 S N 1.233 116.950 115.700 0.028 0.000 2.348 433 S HA -0.100 4.370 4.470 0.000 0.000 0.221 433 S C 2.275 176.958 174.600 0.139 0.000 1.033 433 S CA 1.048 59.278 58.200 0.050 0.000 1.010 433 S CB -0.349 62.841 63.200 -0.017 0.000 0.891 433 S HN 0.448 nan 8.310 nan 0.000 0.442 434 A N 1.802 124.673 122.820 0.084 0.000 1.903 434 A HA -0.143 4.177 4.320 0.000 0.000 0.219 434 A C 2.065 179.791 177.584 0.236 0.000 1.191 434 A CA 1.612 53.732 52.037 0.138 0.000 0.638 434 A CB -0.891 18.122 19.000 0.021 0.000 0.823 434 A HN 0.367 nan 8.150 nan 0.000 0.451 435 L N -1.923 119.388 121.223 0.147 0.000 2.083 435 L HA -0.074 4.266 4.340 0.000 0.000 0.209 435 L C 2.264 179.198 176.870 0.106 0.000 1.083 435 L CA 1.693 56.586 54.840 0.089 0.000 0.752 435 L CB -1.322 40.767 42.059 0.049 0.000 0.899 435 L HN 0.541 nan 8.230 nan 0.000 0.433 436 F N -0.951 119.020 119.950 0.034 0.000 2.250 436 F HA -0.243 4.285 4.527 0.000 0.000 0.301 436 F C 2.084 177.974 175.800 0.150 0.000 1.077 436 F CA 1.090 59.123 58.000 0.055 0.000 1.348 436 F CB 0.103 39.154 39.000 0.085 0.000 1.040 436 F HN -0.018 nan 8.300 nan 0.000 0.509 437 L N 0.038 121.478 121.223 0.362 0.000 2.072 437 L HA -0.156 4.184 4.340 0.000 0.000 0.205 437 L C 2.377 179.334 176.870 0.145 0.000 1.079 437 L CA 1.386 56.456 54.840 0.384 0.000 0.752 437 L CB -1.431 40.861 42.059 0.389 0.000 0.906 437 L HN 0.267 nan 8.230 nan 0.000 0.436 438 L N -0.675 120.465 121.223 -0.138 0.000 2.081 438 L HA -0.264 4.077 4.340 0.000 0.000 0.212 438 L C 2.696 179.380 176.870 -0.309 0.000 1.080 438 L CA 0.924 55.555 54.840 -0.349 0.000 0.754 438 L CB -0.598 41.220 42.059 -0.401 0.000 0.893 438 L HN 0.278 nan 8.230 nan 0.000 0.433 439 R N 0.340 120.583 120.500 -0.429 0.000 2.208 439 R HA -0.215 4.125 4.340 0.000 0.000 0.262 439 R C 0.717 176.611 176.300 -0.677 0.000 1.166 439 R CA 1.504 57.193 56.100 -0.685 0.000 0.987 439 R CB -1.111 28.473 30.300 -1.193 0.000 0.887 439 R HN 0.328 nan 8.270 nan 0.000 0.459 440 F N -0.129 119.695 119.950 -0.210 0.000 2.611 440 F HA 0.355 4.882 4.527 0.000 0.000 0.321 440 F C 1.383 177.110 175.800 -0.122 0.000 1.208 440 F CA -0.371 57.545 58.000 -0.140 0.000 1.249 440 F CB 0.099 39.041 39.000 -0.096 0.000 1.514 440 F HN -0.154 nan 8.300 nan 0.000 0.561 441 I N -0.361 120.187 120.570 -0.038 0.000 4.624 441 I HA -0.007 4.164 4.170 0.000 0.000 0.327 441 I C 0.754 176.833 176.117 -0.062 0.000 1.295 441 I CA 0.119 61.379 61.300 -0.066 0.000 1.267 441 I CB 0.293 38.183 38.000 -0.183 0.000 1.249 441 I HN 0.269 nan 8.210 nan 0.000 0.440 442 N N 0.669 119.328 118.700 -0.069 0.000 1.771 442 N HA -0.358 4.382 4.740 0.000 0.000 0.215 442 N C 1.041 176.521 175.510 -0.050 0.000 0.901 442 N CA 2.145 55.173 53.050 -0.037 0.000 4.070 442 N CB -1.010 37.484 38.487 0.011 0.000 0.698 442 N HN 0.367 nan 8.380 nan 0.000 0.274 443 S N -1.599 114.052 115.700 -0.082 0.000 2.857 443 S HA -0.226 4.244 4.470 0.000 0.000 0.268 443 S C 0.472 175.138 174.600 0.110 0.000 1.297 443 S CA 2.034 60.161 58.200 -0.120 0.000 1.280 443 S CB -1.580 61.493 63.200 -0.212 0.000 1.562 443 S HN 0.510 nan 8.310 nan 0.000 0.661 444 D N 0.668 121.129 120.400 0.102 0.000 2.216 444 D HA 0.169 4.810 4.640 0.000 0.000 0.208 444 D C 2.032 178.421 176.300 0.149 0.000 0.960 444 D CA 1.408 55.493 54.000 0.140 0.000 0.861 444 D CB -0.487 40.370 40.800 0.095 0.000 0.985 444 D HN 0.443 nan 8.370 nan 0.000 0.493 445 V N 1.132 121.114 119.914 0.114 0.000 2.358 445 V HA -0.182 3.938 4.120 0.000 0.000 0.246 445 V C 2.706 178.909 176.094 0.181 0.000 1.047 445 V CA 0.976 63.350 62.300 0.123 0.000 1.035 445 V CB -0.630 31.252 31.823 0.099 0.000 0.658 445 V HN 0.030 nan 8.190 nan 0.000 0.452 446 V N 0.248 120.267 119.914 0.175 0.000 2.324 446 V HA -0.320 3.800 4.120 0.000 0.000 0.250 446 V C 2.534 178.907 176.094 0.466 0.000 1.060 446 V CA 2.662 65.117 62.300 0.258 0.000 1.042 446 V CB -1.453 30.392 31.823 0.037 0.000 0.650 446 V HN 0.614 nan 8.190 nan 0.000 0.450 447 T N -0.038 114.816 114.554 0.499 0.000 2.595 447 T HA -0.210 4.140 4.350 0.000 0.000 0.264 447 T C 1.850 176.793 174.700 0.404 0.000 1.058 447 T CA 1.747 64.213 62.100 0.610 0.000 1.166 447 T CB -0.399 68.713 68.868 0.407 0.000 0.863 447 T HN 0.536 nan 8.240 nan 0.000 0.415 448 E N 0.974 121.317 120.200 0.239 0.000 2.187 448 E HA -0.116 4.234 4.350 0.000 0.000 0.199 448 E C 2.218 178.846 176.600 0.046 0.000 1.004 448 E CA 0.770 57.247 56.400 0.128 0.000 0.813 448 E CB -0.364 29.392 29.700 0.094 0.000 0.736 448 E HN 0.350 nan 8.360 nan 0.000 0.468 449 L N -1.030 120.224 121.223 0.051 0.000 2.127 449 L HA -0.019 4.321 4.340 0.000 0.000 0.203 449 L C 1.789 178.333 176.870 -0.545 0.000 1.080 449 L CA 1.282 55.992 54.840 -0.217 0.000 0.768 449 L CB -0.415 41.556 42.059 -0.147 0.000 0.924 449 L HN 0.088 nan 8.230 nan 0.000 0.444 450 F N -2.947 116.772 119.950 -0.385 0.000 2.706 450 F HA 0.151 4.678 4.527 0.000 0.000 0.313 450 F C 1.525 176.792 175.800 -0.887 0.000 1.096 450 F CA -0.060 57.489 58.000 -0.751 0.000 1.219 450 F CB 0.066 38.419 39.000 -1.078 0.000 1.051 450 F HN -0.137 nan 8.300 nan 0.000 0.568 451 F N -1.679 118.360 119.950 0.149 0.000 2.658 451 F HA 0.202 4.729 4.527 0.000 0.000 0.293 451 F C 2.125 177.950 175.800 0.042 0.000 0.986 451 F CA -0.305 57.754 58.000 0.098 0.000 1.182 451 F CB -0.208 38.865 39.000 0.122 0.000 0.965 451 F HN -0.445 nan 8.300 nan 0.000 0.659 452 R N 1.195 121.807 120.500 0.187 0.000 2.113 452 R HA -0.153 4.187 4.340 0.000 0.000 0.244 452 R C -0.720 175.609 176.300 0.048 0.000 1.142 452 R CA 1.722 57.881 56.100 0.099 0.000 0.953 452 R CB -2.334 28.006 30.300 0.065 0.000 0.860 452 R HN 0.231 nan 8.270 nan 0.000 0.438 453 P HA -0.088 nan 4.420 nan 0.000 0.221 453 P C 1.067 178.367 177.300 -0.000 0.000 1.145 453 P CA 1.085 64.168 63.100 -0.028 0.000 0.795 453 P CB 0.081 31.725 31.700 -0.093 0.000 0.775 454 I N -2.761 117.831 120.570 0.037 0.000 3.883 454 I HA 0.075 4.245 4.170 0.000 0.000 0.305 454 I C 1.869 178.026 176.117 0.066 0.000 1.247 454 I CA 0.290 61.622 61.300 0.054 0.000 1.350 454 I CB -0.684 37.365 38.000 0.081 0.000 1.194 454 I HN -0.091 nan 8.210 nan 0.000 0.441 455 I N 1.767 122.391 120.570 0.090 0.000 2.494 455 I HA 0.221 4.391 4.170 0.000 0.000 0.250 455 I C 1.287 177.428 176.117 0.040 0.000 1.112 455 I CA 0.893 62.234 61.300 0.067 0.000 1.438 455 I CB -0.482 37.565 38.000 0.079 0.000 1.111 455 I HN 0.329 nan 8.210 nan 0.000 0.431 456 G N 1.290 110.115 108.800 0.042 0.000 2.363 456 G HA2 0.066 4.026 3.960 0.000 0.000 0.286 456 G HA3 0.066 4.026 3.960 0.000 0.000 0.286 456 G C 0.875 175.787 174.900 0.020 0.000 0.975 456 G CA 0.452 45.569 45.100 0.027 0.000 1.309 456 G HN 1.692 nan 8.290 nan 0.000 0.491 457 A N -2.240 120.594 122.820 0.023 0.000 3.330 457 A HA -0.154 4.166 4.320 0.000 0.000 0.248 457 A C 1.790 179.374 177.584 0.001 0.000 1.237 457 A CA 1.539 53.584 52.037 0.014 0.000 1.268 457 A CB -1.843 17.163 19.000 0.011 0.000 1.128 457 A HN 1.771 nan 8.150 nan 0.000 0.922 458 V N 0.021 119.931 119.914 -0.007 0.000 3.380 458 V HA 0.243 4.363 4.120 0.000 0.000 0.268 458 V C 1.108 177.176 176.094 -0.043 0.000 1.168 458 V CA 1.281 63.566 62.300 -0.025 0.000 1.156 458 V CB -1.219 30.586 31.823 -0.030 0.000 0.785 458 V HN 1.473 nan 8.190 nan 0.000 0.487 459 S N -0.361 115.316 115.700 -0.038 0.000 3.656 459 S HA -0.110 4.360 4.470 0.000 0.000 0.764 459 S C -0.176 174.348 174.600 -0.127 0.000 1.134 459 S CA 0.091 58.255 58.200 -0.059 0.000 1.138 459 S CB -0.464 62.700 63.200 -0.060 0.000 0.596 459 S HN 0.295 nan 8.310 nan 0.000 0.459 460 M N 1.660 121.157 119.600 -0.173 0.000 3.043 460 M HA 0.285 4.765 4.480 0.000 0.000 0.309 460 M C -0.259 175.827 176.300 -0.357 0.000 1.202 460 M CA 0.158 55.239 55.300 -0.365 0.000 0.869 460 M CB -0.436 31.867 32.600 -0.496 0.000 1.327 460 M HN 0.566 nan 8.290 nan 0.000 0.524 461 D N -0.125 120.140 120.400 -0.225 0.000 2.871 461 D HA 0.031 4.672 4.640 0.000 0.000 0.291 461 D C 1.113 177.318 176.300 -0.158 0.000 1.150 461 D CA 0.447 54.340 54.000 -0.178 0.000 0.999 461 D CB 0.324 41.064 40.800 -0.100 0.000 1.452 461 D HN 0.096 nan 8.370 nan 0.000 0.465 462 D N 0.544 120.868 120.400 -0.126 0.000 2.182 462 D HA -0.123 4.517 4.640 0.000 0.000 0.201 462 D C 1.951 178.174 176.300 -0.129 0.000 0.986 462 D CA 0.826 54.763 54.000 -0.104 0.000 0.847 462 D CB -0.045 40.708 40.800 -0.078 0.000 0.942 462 D HN 0.134 nan 8.370 nan 0.000 0.467 463 M N -0.082 119.410 119.600 -0.180 0.000 2.066 463 M HA -0.115 4.365 4.480 0.000 0.000 0.259 463 M C 2.114 178.293 176.300 -0.202 0.000 1.074 463 M CA 1.085 56.262 55.300 -0.205 0.000 1.114 463 M CB -0.803 31.614 32.600 -0.303 0.000 1.306 463 M HN 0.066 nan 8.290 nan 0.000 0.411 464 M N 0.537 119.977 119.600 -0.267 0.000 2.151 464 M HA -0.228 4.252 4.480 0.000 0.000 0.256 464 M C 2.337 178.558 176.300 -0.131 0.000 1.072 464 M CA 1.793 56.956 55.300 -0.229 0.000 1.090 464 M CB -2.058 30.378 32.600 -0.272 0.000 1.294 464 M HN 0.189 nan 8.290 nan 0.000 0.415 465 L N 0.317 121.472 121.223 -0.113 0.000 2.034 465 L HA -0.248 4.092 4.340 0.000 0.000 0.217 465 L C 2.564 179.396 176.870 -0.063 0.000 1.077 465 L CA 2.255 57.050 54.840 -0.075 0.000 0.769 465 L CB -1.481 40.537 42.059 -0.068 0.000 0.890 465 L HN 0.392 nan 8.230 nan 0.000 0.435 466 E N -0.599 119.559 120.200 -0.071 0.000 2.038 466 E HA -0.228 4.122 4.350 0.000 0.000 0.195 466 E C 2.169 178.741 176.600 -0.046 0.000 1.000 466 E CA 1.534 57.901 56.400 -0.055 0.000 0.803 466 E CB -0.140 29.525 29.700 -0.058 0.000 0.750 466 E HN 0.278 nan 8.360 nan 0.000 0.448 467 M N 0.409 119.976 119.600 -0.055 0.000 2.163 467 M HA -0.215 4.265 4.480 0.000 0.000 0.258 467 M C 2.549 178.837 176.300 -0.020 0.000 1.071 467 M CA 1.664 56.943 55.300 -0.036 0.000 1.093 467 M CB -1.674 30.896 32.600 -0.050 0.000 1.285 467 M HN 0.195 nan 8.290 nan 0.000 0.420 468 L N -0.125 121.088 121.223 -0.016 0.000 2.089 468 L HA -0.266 4.074 4.340 0.000 0.000 0.213 468 L C 2.600 179.453 176.870 -0.029 0.000 1.079 468 L CA 1.384 56.224 54.840 0.000 0.000 0.758 468 L CB -0.936 41.132 42.059 0.014 0.000 0.891 468 L HN 0.474 nan 8.230 nan 0.000 0.433 469 C N -1.514 117.766 119.300 -0.034 0.000 2.611 469 C HA 0.305 4.765 4.460 0.000 0.000 0.282 469 C C 2.984 177.954 174.990 -0.033 0.000 1.321 469 C CA -0.310 58.684 59.018 -0.040 0.000 1.747 469 C CB -0.712 27.006 27.740 -0.037 0.000 2.124 469 C HN 0.533 nan 8.230 nan 0.000 0.531 470 A N 2.148 124.953 122.820 -0.025 0.000 1.848 470 A HA -0.229 4.091 4.320 0.000 0.000 0.217 470 A C 1.455 179.036 177.584 -0.004 0.000 1.220 470 A CA 1.454 53.484 52.037 -0.012 0.000 0.645 470 A CB -0.693 18.303 19.000 -0.006 0.000 0.842 470 A HN 0.729 nan 8.150 nan 0.000 0.451 471 K N -0.137 120.263 120.400 0.001 0.000 2.715 471 K HA 0.367 4.687 4.320 0.000 0.000 0.248 471 K C -0.576 175.978 176.600 -0.077 0.000 1.276 471 K CA -0.238 56.056 56.287 0.012 0.000 1.209 471 K CB -0.392 32.156 32.500 0.080 0.000 1.509 471 K HN 0.343 nan 8.250 nan 0.000 0.261 472 L N 0.000 121.190 121.223 -0.055 0.000 2.949 472 L HA 0.000 4.340 4.340 0.000 0.000 0.249 472 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 472 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 472 L HN 0.000 nan 8.230 nan 0.000 0.502