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 2gcj_1_C DATA FIRST_RESID 236 DATA SEQUENCE EVAGDAIVSF QDVFFTTPRG RYDIDIYKNS IRLRGKTYEY KLQHRQIQRI DATA SEQUENCE VSLPKADDIH HLLVLAIEPP LRKGQTTYPF LVLQFQKDEE TEVQLNLEDE DATA SEQUENCE DYEENYKDKL KKQYDAKTHI VLSHVLKGLT DRRVIVPGEY KSKYDQCAVS DATA SEQUENCE CSFKANEGYL YPLDNAFFFL TKPTLYIPFS DVSMVNISRX XXXXXXXRTF DATA SEQUENCE DLEVVLRSNR GSTTFANISK EEQQLLEQFL KSKNLRVKN 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 236 E HA 0.000 nan 4.350 nan 0.000 0.291 236 E C 0.000 176.620 176.600 0.034 0.000 1.382 236 E CA 0.000 56.419 56.400 0.032 0.000 0.976 236 E CB 0.000 29.710 29.700 0.017 0.000 0.812 237 V N 1.338 121.278 119.914 0.045 0.000 2.488 237 V HA 0.648 4.712 4.120 -0.093 0.000 0.293 237 V C -0.023 176.112 176.094 0.069 0.000 1.027 237 V CA -0.087 62.240 62.300 0.045 0.000 0.862 237 V CB 1.607 33.452 31.823 0.036 0.000 1.008 237 V HN 0.236 nan 8.190 nan 0.000 0.428 238 A N 3.401 126.259 122.820 0.063 0.000 2.411 238 A HA 0.430 4.694 4.320 -0.093 0.000 0.251 238 A C 1.912 179.530 177.584 0.056 0.000 1.317 238 A CA 0.614 52.697 52.037 0.078 0.000 0.904 238 A CB -0.242 18.785 19.000 0.045 0.000 0.993 238 A HN 1.020 nan 8.150 nan 0.000 0.504 239 G N 1.485 110.321 108.800 0.060 0.000 2.476 239 G HA2 -0.314 3.590 3.960 -0.093 0.000 0.218 239 G HA3 -0.314 3.590 3.960 -0.093 0.000 0.218 239 G C 0.981 175.913 174.900 0.053 0.000 1.164 239 G CA 1.296 46.422 45.100 0.044 0.000 0.768 239 G HN 0.673 nan 8.290 nan 0.000 0.560 240 D N 0.905 121.372 120.400 0.111 0.000 2.349 240 D HA 0.358 4.942 4.640 -0.093 0.000 0.224 240 D C 1.280 177.668 176.300 0.146 0.000 1.029 240 D CA 0.329 54.415 54.000 0.143 0.000 0.879 240 D CB -0.434 40.473 40.800 0.178 0.000 0.906 240 D HN 0.373 nan 8.370 nan 0.000 0.528 241 A N 0.517 123.330 122.820 -0.012 0.000 2.483 241 A HA 0.240 4.504 4.320 -0.093 0.000 0.238 241 A C 1.389 178.841 177.584 -0.220 0.000 1.070 241 A CA -0.416 51.375 52.037 -0.411 0.000 0.770 241 A CB 0.109 18.809 19.000 -0.501 0.000 1.008 241 A HN 0.179 nan 8.150 nan 0.000 0.497 242 I N 0.596 121.021 120.570 -0.242 0.000 2.439 242 I HA -0.017 4.098 4.170 -0.093 0.000 0.251 242 I C 0.512 176.559 176.117 -0.117 0.000 1.139 242 I CA 1.272 62.498 61.300 -0.125 0.000 1.438 242 I CB 0.011 37.952 38.000 -0.098 0.000 1.085 242 I HN 0.400 nan 8.210 nan 0.000 0.427 243 V N -1.225 118.598 119.914 -0.152 0.000 3.106 243 V HA 0.344 4.408 4.120 -0.093 0.000 0.280 243 V C -1.590 174.418 176.094 -0.144 0.000 1.525 243 V CA -0.470 61.739 62.300 -0.152 0.000 0.999 243 V CB 2.399 34.148 31.823 -0.124 0.000 1.186 243 V HN -0.040 nan 8.190 nan 0.000 0.448 244 S N 4.421 119.998 115.700 -0.205 0.000 2.594 244 S HA 0.737 5.151 4.470 -0.093 0.000 0.296 244 S C -1.312 173.192 174.600 -0.160 0.000 1.124 244 S CA -0.256 57.890 58.200 -0.090 0.000 1.011 244 S CB 1.164 64.330 63.200 -0.056 0.000 1.016 244 S HN 0.516 nan 8.310 nan 0.000 0.485 245 F N 4.376 124.362 119.950 0.060 0.000 2.361 245 F HA 0.297 4.769 4.527 -0.092 0.000 0.364 245 F C 0.814 176.694 175.800 0.134 0.000 1.120 245 F CA -0.873 57.186 58.000 0.099 0.000 1.102 245 F CB 1.088 40.168 39.000 0.133 0.000 1.183 245 F HN 0.412 nan 8.300 nan 0.000 0.476 246 Q N 2.689 122.619 119.800 0.217 0.000 2.281 246 Q HA 0.083 4.367 4.340 -0.093 0.000 0.267 246 Q C -0.265 175.867 176.000 0.219 0.000 1.053 246 Q CA -0.100 55.805 55.803 0.170 0.000 0.905 246 Q CB 0.798 29.591 28.738 0.092 0.000 1.195 246 Q HN 0.791 nan 8.270 nan 0.000 0.398 247 D N 1.206 121.734 120.400 0.213 0.000 2.737 247 D HA -0.148 4.436 4.640 -0.093 0.000 0.243 247 D C -1.359 175.087 176.300 0.242 0.000 1.109 247 D CA 0.353 54.466 54.000 0.188 0.000 0.702 247 D CB -1.045 39.828 40.800 0.120 0.000 1.068 247 D HN 0.402 nan 8.370 nan 0.000 0.432 248 V N 1.925 122.039 119.914 0.335 0.000 2.583 248 V HA 0.355 4.420 4.120 -0.093 0.000 0.287 248 V C 0.773 177.138 176.094 0.452 0.000 1.051 248 V CA -0.650 61.849 62.300 0.331 0.000 1.010 248 V CB 1.009 33.055 31.823 0.370 0.000 0.988 248 V HN 0.267 nan 8.190 nan 0.000 0.478 249 F N 5.798 125.780 119.950 0.053 0.000 2.420 249 F HA 0.596 5.068 4.527 -0.091 0.000 0.352 249 F C -0.548 175.313 175.800 0.101 0.000 1.108 249 F CA -1.432 56.621 58.000 0.089 0.000 1.162 249 F CB 0.451 39.421 39.000 -0.051 0.000 1.118 249 F HN 0.266 nan 8.300 nan 0.000 0.510 250 F N 3.252 123.079 119.950 -0.205 0.000 2.480 250 F HA 0.307 4.778 4.527 -0.093 0.000 0.329 250 F C 1.288 176.657 175.800 -0.718 0.000 1.091 250 F CA -0.628 57.145 58.000 -0.378 0.000 0.972 250 F CB 1.972 40.908 39.000 -0.107 0.000 1.150 250 F HN 0.506 nan 8.300 nan 0.000 0.467 251 T N -2.714 111.530 114.554 -0.516 0.000 3.031 251 T HA 0.104 4.398 4.350 -0.093 0.000 0.254 251 T C 0.544 175.146 174.700 -0.163 0.000 1.060 251 T CA 0.447 62.278 62.100 -0.449 0.000 1.135 251 T CB -0.027 68.597 68.868 -0.406 0.000 0.896 251 T HN 0.435 nan 8.240 nan 0.000 0.472 252 T N 4.183 118.676 114.554 -0.101 0.000 2.906 252 T HA 0.471 4.766 4.350 -0.093 0.000 0.302 252 T C -2.964 171.661 174.700 -0.125 0.000 1.002 252 T CA -1.317 60.745 62.100 -0.062 0.000 0.988 252 T CB 2.406 71.290 68.868 0.026 0.000 0.972 252 T HN 0.054 nan 8.240 nan 0.000 0.447 253 P HA 0.331 nan 4.420 nan 0.000 0.277 253 P C -0.371 176.907 177.300 -0.036 0.000 1.240 253 P CA -0.838 62.031 63.100 -0.384 0.000 0.798 253 P CB 0.781 32.023 31.700 -0.764 0.000 0.979 254 R N 1.211 121.738 120.500 0.046 0.000 2.404 254 R HA 0.518 4.803 4.340 -0.093 0.000 0.315 254 R C 0.196 176.634 176.300 0.230 0.000 1.032 254 R CA 0.838 57.010 56.100 0.120 0.000 0.992 254 R CB -0.895 29.485 30.300 0.134 0.000 0.959 254 R HN 0.843 nan 8.270 nan 0.000 0.428 255 G N 3.070 112.067 108.800 0.329 0.000 2.328 255 G HA2 0.244 4.148 3.960 -0.093 0.000 0.295 255 G HA3 0.244 4.148 3.960 -0.093 0.000 0.295 255 G C -1.595 173.471 174.900 0.277 0.000 1.413 255 G CA -1.143 44.086 45.100 0.216 0.000 0.817 255 G HN 0.503 nan 8.290 nan 0.000 0.546 256 R N -0.263 120.211 120.500 -0.044 0.000 2.393 256 R HA 0.649 4.934 4.340 -0.093 0.000 0.310 256 R C -1.463 174.649 176.300 -0.314 0.000 0.968 256 R CA -0.572 55.555 56.100 0.044 0.000 0.867 256 R CB 1.611 31.928 30.300 0.029 0.000 1.124 256 R HN 0.523 nan 8.270 nan 0.000 0.450 257 Y N -0.140 120.222 120.300 0.105 0.000 2.553 257 Y HA 0.224 4.716 4.550 -0.096 0.000 0.347 257 Y C -0.419 175.564 175.900 0.139 0.000 1.019 257 Y CA -1.252 56.865 58.100 0.028 0.000 1.032 257 Y CB 1.817 40.146 38.460 -0.218 0.000 1.284 257 Y HN 0.471 nan 8.280 nan 0.000 0.466 258 D N 1.965 122.529 120.400 0.274 0.000 2.256 258 D HA 0.402 4.987 4.640 -0.093 0.000 0.250 258 D C -0.565 175.907 176.300 0.285 0.000 1.093 258 D CA 0.042 54.197 54.000 0.257 0.000 0.882 258 D CB 1.050 41.954 40.800 0.173 0.000 1.185 258 D HN 0.329 nan 8.370 nan 0.000 0.437 259 I N 2.632 123.398 120.570 0.327 0.000 2.307 259 I HA 0.164 4.279 4.170 -0.093 0.000 0.289 259 I C -0.301 175.971 176.117 0.259 0.000 1.021 259 I CA -0.710 60.776 61.300 0.309 0.000 1.224 259 I CB 0.880 39.087 38.000 0.346 0.000 1.376 259 I HN 0.034 nan 8.210 nan 0.000 0.470 260 D N 8.294 128.809 120.400 0.191 0.000 2.233 260 D HA 0.481 5.065 4.640 -0.093 0.000 0.240 260 D C -0.054 176.232 176.300 -0.024 0.000 1.074 260 D CA -0.134 53.899 54.000 0.056 0.000 0.838 260 D CB 2.428 43.267 40.800 0.065 0.000 1.124 260 D HN 0.305 nan 8.370 nan 0.000 0.475 261 I N 1.982 122.452 120.570 -0.167 0.000 2.460 261 I HA 0.363 4.478 4.170 -0.093 0.000 0.298 261 I C -0.570 175.336 176.117 -0.352 0.000 0.989 261 I CA -0.743 60.517 61.300 -0.066 0.000 1.173 261 I CB 0.932 38.998 38.000 0.111 0.000 1.338 261 I HN 0.254 nan 8.210 nan 0.000 0.456 262 Y N 2.398 122.804 120.300 0.177 0.000 2.669 262 Y HA 0.257 4.751 4.550 -0.094 0.000 0.335 262 Y C 0.948 176.976 175.900 0.212 0.000 1.116 262 Y CA -0.995 57.175 58.100 0.118 0.000 1.081 262 Y CB 1.262 39.743 38.460 0.036 0.000 1.297 262 Y HN 0.437 nan 8.280 nan 0.000 0.484 263 K N 0.299 120.906 120.400 0.346 0.000 2.074 263 K HA -0.216 4.048 4.320 -0.093 0.000 0.209 263 K C 0.467 177.265 176.600 0.329 0.000 1.048 263 K CA 2.525 59.013 56.287 0.335 0.000 0.926 263 K CB -0.041 32.626 32.500 0.278 0.000 0.713 263 K HN 0.667 nan 8.250 nan 0.000 0.444 264 N N -0.602 118.157 118.700 0.099 0.000 2.510 264 N HA 0.008 4.692 4.740 -0.093 0.000 0.186 264 N C 0.041 175.179 175.510 -0.619 0.000 1.051 264 N CA 0.690 53.678 53.050 -0.103 0.000 0.877 264 N CB 0.798 39.255 38.487 -0.050 0.000 1.183 264 N HN 0.236 nan 8.380 nan 0.000 0.443 265 S N -0.395 114.995 115.700 -0.516 0.000 2.671 265 S HA 0.692 5.107 4.470 -0.093 0.000 0.299 265 S C -0.630 173.915 174.600 -0.091 0.000 1.116 265 S CA -0.742 57.209 58.200 -0.415 0.000 0.912 265 S CB 2.037 65.131 63.200 -0.177 0.000 1.130 265 S HN -0.076 nan 8.310 nan 0.000 0.501 266 I N 1.090 121.703 120.570 0.071 0.000 2.493 266 I HA 0.535 4.649 4.170 -0.093 0.000 0.298 266 I C 0.070 176.320 176.117 0.221 0.000 0.998 266 I CA -0.652 60.797 61.300 0.248 0.000 1.137 266 I CB 1.786 39.928 38.000 0.237 0.000 1.310 266 I HN 0.752 nan 8.210 nan 0.000 0.445 267 R N 6.816 127.496 120.500 0.299 0.000 2.437 267 R HA 0.614 4.898 4.340 -0.093 0.000 0.310 267 R C -1.766 174.657 176.300 0.205 0.000 0.955 267 R CA -0.593 55.646 56.100 0.232 0.000 0.851 267 R CB 0.859 31.316 30.300 0.262 0.000 1.161 267 R HN 0.604 nan 8.270 nan 0.000 0.446 268 L N 5.387 126.708 121.223 0.164 0.000 2.257 268 L HA 0.489 4.773 4.340 -0.093 0.000 0.290 268 L C 0.173 177.155 176.870 0.187 0.000 1.044 268 L CA -0.533 54.382 54.840 0.125 0.000 0.810 268 L CB 1.340 43.356 42.059 -0.072 0.000 1.193 268 L HN 0.529 nan 8.230 nan 0.000 0.425 269 R N 2.170 122.812 120.500 0.237 0.000 2.265 269 R HA 0.588 4.873 4.340 -0.093 0.000 0.328 269 R C 0.125 176.560 176.300 0.226 0.000 0.969 269 R CA -0.316 55.901 56.100 0.195 0.000 0.832 269 R CB 1.919 32.297 30.300 0.131 0.000 1.139 269 R HN 0.770 nan 8.270 nan 0.000 0.457 270 G N 0.631 109.523 108.800 0.153 0.000 2.932 270 G HA2 0.125 4.029 3.960 -0.093 0.000 0.283 270 G HA3 0.125 4.029 3.960 -0.093 0.000 0.283 270 G C -0.003 174.815 174.900 -0.137 0.000 1.336 270 G CA -0.488 44.511 45.100 -0.168 0.000 1.056 270 G HN 0.485 nan 8.290 nan 0.000 0.522 271 K N -1.394 118.887 120.400 -0.199 0.000 2.103 271 K HA -0.012 4.253 4.320 -0.093 0.000 0.204 271 K C 1.817 178.327 176.600 -0.150 0.000 1.052 271 K CA 1.697 57.901 56.287 -0.138 0.000 0.945 271 K CB -0.046 32.377 32.500 -0.128 0.000 0.722 271 K HN 0.414 nan 8.250 nan 0.000 0.443 272 T N -0.771 113.671 114.554 -0.187 0.000 3.026 272 T HA 0.141 4.435 4.350 -0.093 0.000 0.245 272 T C -0.558 173.827 174.700 -0.525 0.000 1.004 272 T CA 0.226 62.114 62.100 -0.353 0.000 1.069 272 T CB 0.172 68.805 68.868 -0.392 0.000 1.005 272 T HN 0.014 nan 8.240 nan 0.000 0.472 273 Y N 0.912 121.159 120.300 -0.089 0.000 2.524 273 Y HA 0.663 5.170 4.550 -0.071 0.000 0.344 273 Y C -0.165 175.561 175.900 -0.290 0.000 1.012 273 Y CA -1.557 56.406 58.100 -0.228 0.000 1.068 273 Y CB 1.607 39.910 38.460 -0.262 0.000 1.249 273 Y HN -0.081 nan 8.280 nan 0.000 0.468 274 E N 1.804 121.805 120.200 -0.332 0.000 2.281 274 E HA 0.401 4.695 4.350 -0.093 0.000 0.266 274 E C -2.084 174.297 176.600 -0.365 0.000 0.893 274 E CA -0.499 55.761 56.400 -0.233 0.000 0.798 274 E CB 0.995 30.643 29.700 -0.088 0.000 1.245 274 E HN 0.597 nan 8.360 nan 0.000 0.410 275 Y N 1.924 122.260 120.300 0.060 0.000 2.468 275 Y HA 0.455 4.946 4.550 -0.099 0.000 0.342 275 Y C 0.290 176.199 175.900 0.016 0.000 1.021 275 Y CA -1.005 57.105 58.100 0.018 0.000 1.079 275 Y CB 1.678 40.110 38.460 -0.047 0.000 1.226 275 Y HN 0.185 nan 8.280 nan 0.000 0.460 276 K N 2.048 122.552 120.400 0.173 0.000 2.164 276 K HA 0.601 4.865 4.320 -0.093 0.000 0.258 276 K C -1.828 174.819 176.600 0.078 0.000 0.951 276 K CA -0.843 55.502 56.287 0.097 0.000 0.844 276 K CB 1.211 33.734 32.500 0.037 0.000 1.099 276 K HN 0.482 nan 8.250 nan 0.000 0.435 277 L N 3.937 125.195 121.223 0.058 0.000 2.376 277 L HA 0.241 4.525 4.340 -0.093 0.000 0.275 277 L C -0.635 176.236 176.870 0.002 0.000 0.987 277 L CA -0.610 54.252 54.840 0.036 0.000 0.828 277 L CB 1.731 43.824 42.059 0.057 0.000 1.249 277 L HN 0.521 nan 8.230 nan 0.000 0.409 278 Q N 2.259 122.051 119.800 -0.012 0.000 2.330 278 Q HA 0.044 4.329 4.340 -0.093 0.000 0.279 278 Q C 1.035 177.053 176.000 0.030 0.000 1.024 278 Q CA 0.450 56.231 55.803 -0.036 0.000 0.900 278 Q CB 0.345 29.075 28.738 -0.014 0.000 1.221 278 Q HN 0.576 nan 8.270 nan 0.000 0.396 279 H N 1.376 120.473 119.070 0.045 0.000 2.387 279 H HA -0.165 4.335 4.556 -0.093 0.000 0.299 279 H C 1.915 177.252 175.328 0.015 0.000 1.099 279 H CA 1.367 57.438 56.048 0.039 0.000 1.315 279 H CB 0.339 30.133 29.762 0.053 0.000 1.380 279 H HN 0.512 nan 8.280 nan 0.000 0.513 280 R N 1.170 121.746 120.500 0.126 0.000 2.139 280 R HA -0.203 4.082 4.340 -0.093 0.000 0.243 280 R C 1.910 178.228 176.300 0.030 0.000 1.145 280 R CA 1.639 57.775 56.100 0.060 0.000 0.976 280 R CB -0.004 30.317 30.300 0.036 0.000 0.866 280 R HN 0.500 nan 8.270 nan 0.000 0.449 281 Q N -0.149 119.669 119.800 0.029 0.000 2.291 281 Q HA -0.015 4.270 4.340 -0.093 0.000 0.205 281 Q C 0.135 176.129 176.000 -0.010 0.000 0.970 281 Q CA 0.484 56.287 55.803 0.001 0.000 0.876 281 Q CB 0.123 28.859 28.738 -0.002 0.000 0.935 281 Q HN 0.404 nan 8.270 nan 0.000 0.455 282 I N 1.969 122.548 120.570 0.014 0.000 2.421 282 I HA -0.061 4.054 4.170 -0.093 0.000 0.291 282 I C 1.064 177.158 176.117 -0.038 0.000 1.089 282 I CA 0.054 61.348 61.300 -0.010 0.000 1.354 282 I CB 0.759 38.766 38.000 0.011 0.000 1.413 282 I HN 0.185 nan 8.210 nan 0.000 0.513 283 Q N 5.884 125.642 119.800 -0.071 0.000 2.396 283 Q HA 0.254 4.538 4.340 -0.093 0.000 0.220 283 Q C 0.197 176.127 176.000 -0.116 0.000 0.900 283 Q CA 0.576 56.326 55.803 -0.088 0.000 0.925 283 Q CB 0.903 29.577 28.738 -0.106 0.000 1.065 283 Q HN 0.587 nan 8.270 nan 0.000 0.535 284 R N 0.218 120.638 120.500 -0.133 0.000 2.604 284 R HA 0.546 4.831 4.340 -0.093 0.000 0.270 284 R C -0.934 175.285 176.300 -0.136 0.000 1.052 284 R CA -0.426 55.566 56.100 -0.180 0.000 0.902 284 R CB 1.704 31.805 30.300 -0.333 0.000 1.233 284 R HN -0.032 nan 8.270 nan 0.000 0.455 285 I N 2.337 122.824 120.570 -0.139 0.000 2.410 285 I HA 0.376 4.490 4.170 -0.093 0.000 0.286 285 I C -0.318 175.705 176.117 -0.155 0.000 1.009 285 I CA -1.106 60.123 61.300 -0.118 0.000 1.111 285 I CB 2.137 40.080 38.000 -0.095 0.000 1.262 285 I HN 0.127 nan 8.210 nan 0.000 0.443 286 V N 4.271 124.066 119.914 -0.197 0.000 2.513 286 V HA 0.463 4.528 4.120 -0.093 0.000 0.299 286 V C -0.030 175.934 176.094 -0.217 0.000 1.035 286 V CA -0.542 61.589 62.300 -0.282 0.000 0.889 286 V CB 1.869 33.345 31.823 -0.578 0.000 0.988 286 V HN 0.767 nan 8.190 nan 0.000 0.440 287 S N 5.318 120.920 115.700 -0.163 0.000 2.659 287 S HA 0.853 5.268 4.470 -0.093 0.000 0.312 287 S C -1.124 173.403 174.600 -0.122 0.000 1.114 287 S CA -0.442 57.724 58.200 -0.056 0.000 1.063 287 S CB 0.307 63.565 63.200 0.095 0.000 0.996 287 S HN 0.574 nan 8.310 nan 0.000 0.478 288 L N 4.692 125.685 121.223 -0.383 0.000 2.434 288 L HA 0.602 4.886 4.340 -0.093 0.000 0.260 288 L C -2.678 173.692 176.870 -0.834 0.000 0.983 288 L CA -2.535 52.028 54.840 -0.462 0.000 0.820 288 L CB 2.456 44.238 42.059 -0.461 0.000 1.361 288 L HN 0.395 nan 8.230 nan 0.000 0.410 289 P HA 0.118 nan 4.420 nan 0.000 0.271 289 P C -1.009 176.215 177.300 -0.126 0.000 1.216 289 P CA -0.306 62.613 63.100 -0.301 0.000 0.771 289 P CB 0.670 32.336 31.700 -0.058 0.000 0.864 290 K N 2.288 122.621 120.400 -0.111 0.000 2.270 290 K HA 0.296 4.561 4.320 -0.093 0.000 0.276 290 K C 1.309 177.846 176.600 -0.105 0.000 1.023 290 K CA -0.244 56.005 56.287 -0.063 0.000 0.955 290 K CB 0.621 33.116 32.500 -0.008 0.000 0.975 290 K HN 0.413 nan 8.250 nan 0.000 0.471 291 A N 3.122 125.787 122.820 -0.259 0.000 2.024 291 A HA -0.192 4.072 4.320 -0.093 0.000 0.220 291 A C 1.358 178.807 177.584 -0.225 0.000 1.164 291 A CA 2.025 53.814 52.037 -0.412 0.000 0.643 291 A CB -0.513 17.815 19.000 -1.120 0.000 0.806 291 A HN 0.953 nan 8.150 nan 0.000 0.451 292 D N -1.112 119.210 120.400 -0.130 0.000 2.354 292 D HA -0.171 4.413 4.640 -0.093 0.000 0.216 292 D C 0.601 176.892 176.300 -0.015 0.000 0.970 292 D CA 1.245 55.230 54.000 -0.026 0.000 0.905 292 D CB -0.529 40.312 40.800 0.068 0.000 0.903 292 D HN 0.433 nan 8.370 nan 0.000 0.508 293 D N -1.302 119.081 120.400 -0.028 0.000 3.079 293 D HA -0.232 4.353 4.640 -0.093 0.000 0.214 293 D C 0.976 177.262 176.300 -0.023 0.000 1.145 293 D CA 1.336 55.324 54.000 -0.020 0.000 0.958 293 D CB -1.502 39.285 40.800 -0.021 0.000 1.117 293 D HN 0.667 nan 8.370 nan 0.000 0.416 294 I N -3.875 116.668 120.570 -0.045 0.000 3.883 294 I HA 0.265 4.380 4.170 -0.093 0.000 0.305 294 I C 0.410 176.382 176.117 -0.241 0.000 1.247 294 I CA -0.129 61.073 61.300 -0.164 0.000 1.350 294 I CB 0.202 38.040 38.000 -0.269 0.000 1.194 294 I HN -0.068 nan 8.210 nan 0.000 0.441 295 H N 0.403 119.504 119.070 0.053 0.000 2.499 295 H HA 0.530 5.032 4.556 -0.090 0.000 0.340 295 H C -1.240 174.122 175.328 0.057 0.000 1.148 295 H CA -0.375 55.720 56.048 0.079 0.000 1.215 295 H CB 1.189 30.984 29.762 0.054 0.000 1.529 295 H HN 0.185 nan 8.280 nan 0.000 0.510 296 H N 1.427 120.581 119.070 0.139 0.000 2.533 296 H HA 0.520 5.021 4.556 -0.093 0.000 0.343 296 H C -1.128 174.218 175.328 0.030 0.000 1.160 296 H CA -0.619 55.398 56.048 -0.052 0.000 1.218 296 H CB 0.781 30.288 29.762 -0.425 0.000 1.566 296 H HN 0.370 nan 8.280 nan 0.000 0.522 297 L N 4.650 125.708 121.223 -0.276 0.000 2.354 297 L HA 0.456 4.741 4.340 -0.093 0.000 0.269 297 L C -1.058 175.782 176.870 -0.051 0.000 1.005 297 L CA -0.866 53.902 54.840 -0.120 0.000 0.819 297 L CB 2.003 43.928 42.059 -0.223 0.000 1.311 297 L HN 0.417 nan 8.230 nan 0.000 0.423 298 L N 2.934 124.163 121.223 0.009 0.000 2.406 298 L HA 0.599 4.884 4.340 -0.093 0.000 0.272 298 L C -1.135 175.681 176.870 -0.090 0.000 0.980 298 L CA -0.650 54.186 54.840 -0.007 0.000 0.831 298 L CB 2.521 44.644 42.059 0.105 0.000 1.253 298 L HN 0.278 nan 8.230 nan 0.000 0.406 299 V N 5.090 124.943 119.914 -0.103 0.000 2.495 299 V HA 0.492 4.556 4.120 -0.093 0.000 0.298 299 V C -0.264 175.828 176.094 -0.003 0.000 1.031 299 V CA -0.481 61.793 62.300 -0.044 0.000 0.871 299 V CB 2.115 33.922 31.823 -0.028 0.000 0.988 299 V HN 0.494 nan 8.190 nan 0.000 0.432 300 L N 4.278 125.537 121.223 0.061 0.000 2.319 300 L HA 0.762 5.047 4.340 -0.093 0.000 0.281 300 L C 0.382 177.321 176.870 0.114 0.000 1.005 300 L CA -0.679 54.191 54.840 0.050 0.000 0.828 300 L CB 1.684 43.749 42.059 0.010 0.000 1.227 300 L HN 0.686 nan 8.230 nan 0.000 0.415 301 A N 5.442 128.299 122.820 0.062 0.000 2.404 301 A HA 0.628 4.892 4.320 -0.093 0.000 0.273 301 A C -0.178 177.302 177.584 -0.173 0.000 1.144 301 A CA -0.196 51.751 52.037 -0.150 0.000 0.806 301 A CB 0.053 18.941 19.000 -0.186 0.000 1.080 301 A HN 0.527 nan 8.150 nan 0.000 0.509 302 I N 2.524 122.959 120.570 -0.225 0.000 2.406 302 I HA 0.478 4.593 4.170 -0.093 0.000 0.290 302 I C -0.164 175.865 176.117 -0.145 0.000 0.999 302 I CA -0.327 60.892 61.300 -0.135 0.000 1.124 302 I CB 1.357 39.305 38.000 -0.086 0.000 1.289 302 I HN 0.559 nan 8.210 nan 0.000 0.441 303 E N 7.053 127.193 120.200 -0.100 0.000 2.265 303 E HA 0.471 4.766 4.350 -0.093 0.000 0.262 303 E C -2.537 174.033 176.600 -0.049 0.000 0.889 303 E CA -1.608 54.742 56.400 -0.082 0.000 0.789 303 E CB 3.113 32.762 29.700 -0.085 0.000 1.221 303 E HN 0.247 nan 8.360 nan 0.000 0.414 304 P HA 0.256 nan 4.420 nan 0.000 0.282 304 P C -2.537 174.726 177.300 -0.061 0.000 1.286 304 P CA -1.105 61.965 63.100 -0.050 0.000 0.777 304 P CB -0.063 31.617 31.700 -0.034 0.000 1.184 305 P HA 0.203 nan 4.420 nan 0.000 0.276 305 P C -0.669 176.599 177.300 -0.052 0.000 1.252 305 P CA -0.242 62.818 63.100 -0.067 0.000 0.802 305 P CB 0.364 32.024 31.700 -0.067 0.000 1.035 306 L N 2.222 123.416 121.223 -0.050 0.000 2.331 306 L HA 0.273 4.558 4.340 -0.093 0.000 0.278 306 L C 0.174 177.018 176.870 -0.043 0.000 1.106 306 L CA -0.130 54.653 54.840 -0.096 0.000 0.824 306 L CB 0.190 42.112 42.059 -0.229 0.000 1.142 306 L HN 0.187 nan 8.230 nan 0.000 0.443 307 R N 4.370 124.845 120.500 -0.043 0.000 2.265 307 R HA 0.315 4.600 4.340 -0.093 0.000 0.328 307 R C -0.909 175.451 176.300 0.101 0.000 0.969 307 R CA -0.865 55.244 56.100 0.016 0.000 0.832 307 R CB 1.318 31.639 30.300 0.035 0.000 1.139 307 R HN 0.444 nan 8.270 nan 0.000 0.457 308 K N 1.551 122.013 120.400 0.104 0.000 2.394 308 K HA 0.471 4.736 4.320 -0.093 0.000 0.260 308 K C 0.576 177.205 176.600 0.048 0.000 0.967 308 K CA 0.002 56.351 56.287 0.105 0.000 0.855 308 K CB 1.550 34.030 32.500 -0.034 0.000 1.101 308 K HN 0.627 nan 8.250 nan 0.000 0.433 309 G N 3.523 112.391 108.800 0.113 0.000 2.632 309 G HA2 -0.406 3.498 3.960 -0.093 0.000 0.322 309 G HA3 -0.406 3.498 3.960 -0.093 0.000 0.322 309 G C 0.451 175.382 174.900 0.051 0.000 1.326 309 G CA 0.701 45.866 45.100 0.109 0.000 0.986 309 G HN 0.765 nan 8.290 nan 0.000 0.541 310 Q N 0.227 120.046 119.800 0.032 0.000 2.515 310 Q HA 0.243 4.528 4.340 -0.093 0.000 0.212 310 Q C 1.423 177.398 176.000 -0.040 0.000 0.970 310 Q CA 1.104 56.909 55.803 0.002 0.000 0.941 310 Q CB 0.042 28.784 28.738 0.006 0.000 0.998 310 Q HN 0.670 nan 8.270 nan 0.000 0.518 311 T N -1.158 113.352 114.554 -0.074 0.000 2.932 311 T HA 0.450 4.744 4.350 -0.093 0.000 0.289 311 T C -0.584 173.935 174.700 -0.302 0.000 1.039 311 T CA -0.559 61.429 62.100 -0.186 0.000 1.024 311 T CB 2.161 70.899 68.868 -0.215 0.000 1.090 311 T HN -0.174 nan 8.240 nan 0.000 0.496 312 T N 2.985 117.272 114.554 -0.445 0.000 2.848 312 T HA 0.589 4.883 4.350 -0.093 0.000 0.285 312 T C -1.749 172.637 174.700 -0.525 0.000 0.995 312 T CA -0.293 61.596 62.100 -0.351 0.000 0.970 312 T CB 0.580 69.342 68.868 -0.176 0.000 0.976 312 T HN 0.572 nan 8.240 nan 0.000 0.441 313 Y N 3.745 123.994 120.300 -0.085 0.000 2.363 313 Y HA 0.318 4.870 4.550 0.004 0.000 0.325 313 Y C -1.790 174.060 175.900 -0.084 0.000 0.984 313 Y CA -2.348 55.714 58.100 -0.062 0.000 1.248 313 Y CB 1.744 40.150 38.460 -0.089 0.000 1.116 313 Y HN 0.428 nan 8.280 nan 0.000 0.470 314 P HA -0.002 nan 4.420 nan 0.000 0.236 314 P C -0.451 176.647 177.300 -0.338 0.000 1.177 314 P CA 0.833 63.825 63.100 -0.180 0.000 0.773 314 P CB 0.459 32.011 31.700 -0.247 0.000 0.878 315 F N -0.265 119.734 119.950 0.081 0.000 2.556 315 F HA 0.411 4.879 4.527 -0.097 0.000 0.314 315 F C 0.168 175.995 175.800 0.045 0.000 1.106 315 F CA -1.130 56.910 58.000 0.067 0.000 0.911 315 F CB 2.017 41.071 39.000 0.091 0.000 1.190 315 F HN -0.390 nan 8.300 nan 0.000 0.448 316 L N 4.003 125.354 121.223 0.213 0.000 2.325 316 L HA 0.787 5.071 4.340 -0.093 0.000 0.278 316 L C -1.003 175.886 176.870 0.031 0.000 1.023 316 L CA -1.120 53.781 54.840 0.101 0.000 0.811 316 L CB 1.896 44.015 42.059 0.100 0.000 1.249 316 L HN 0.258 nan 8.230 nan 0.000 0.431 317 V N 4.071 123.945 119.914 -0.068 0.000 2.482 317 V HA 0.435 4.499 4.120 -0.093 0.000 0.295 317 V C -0.624 175.216 176.094 -0.423 0.000 1.026 317 V CA -0.452 61.739 62.300 -0.181 0.000 0.856 317 V CB 1.862 33.608 31.823 -0.128 0.000 1.001 317 V HN 0.378 nan 8.190 nan 0.000 0.424 318 L N 4.306 125.219 121.223 -0.517 0.000 2.346 318 L HA 0.642 4.927 4.340 -0.093 0.000 0.276 318 L C -0.160 176.353 176.870 -0.596 0.000 1.006 318 L CA -0.220 54.148 54.840 -0.788 0.000 0.817 318 L CB 1.556 43.094 42.059 -0.869 0.000 1.272 318 L HN 0.649 nan 8.230 nan 0.000 0.421 319 Q N 1.640 121.009 119.800 -0.718 0.000 2.309 319 Q HA 0.746 5.030 4.340 -0.093 0.000 0.264 319 Q C -1.806 173.878 176.000 -0.528 0.000 1.008 319 Q CA -0.486 55.061 55.803 -0.427 0.000 0.853 319 Q CB 1.661 30.203 28.738 -0.326 0.000 1.314 319 Q HN 0.502 nan 8.270 nan 0.000 0.448 320 F N 0.609 120.674 119.950 0.192 0.000 2.588 320 F HA 0.251 4.724 4.527 -0.091 0.000 0.310 320 F C -0.263 175.724 175.800 0.311 0.000 1.082 320 F CA -1.000 57.150 58.000 0.251 0.000 0.929 320 F CB 1.832 40.960 39.000 0.213 0.000 1.254 320 F HN 0.437 nan 8.300 nan 0.000 0.455 321 Q N 2.755 122.810 119.800 0.424 0.000 2.263 321 Q HA -0.017 4.268 4.340 -0.093 0.000 0.289 321 Q C 1.460 177.601 176.000 0.235 0.000 1.061 321 Q CA 0.428 56.354 55.803 0.204 0.000 0.927 321 Q CB 0.788 29.616 28.738 0.150 0.000 1.154 321 Q HN 0.617 nan 8.270 nan 0.000 0.378 322 K N 3.115 123.606 120.400 0.152 0.000 2.173 322 K HA -0.241 4.024 4.320 -0.093 0.000 0.207 322 K C -0.292 176.398 176.600 0.151 0.000 1.046 322 K CA 1.952 58.349 56.287 0.183 0.000 0.929 322 K CB 0.306 32.870 32.500 0.107 0.000 0.720 322 K HN 0.658 nan 8.250 nan 0.000 0.453 323 D N 0.613 121.068 120.400 0.092 0.000 2.398 323 D HA -0.022 4.563 4.640 -0.093 0.000 0.210 323 D C -0.051 176.274 176.300 0.042 0.000 1.094 323 D CA 0.032 54.062 54.000 0.050 0.000 0.839 323 D CB 0.202 41.019 40.800 0.028 0.000 0.963 323 D HN 0.515 nan 8.370 nan 0.000 0.506 324 E N 1.168 121.417 120.200 0.081 0.000 2.398 324 E HA 0.186 4.481 4.350 -0.093 0.000 0.263 324 E C -0.397 176.221 176.600 0.030 0.000 1.046 324 E CA 0.092 56.539 56.400 0.080 0.000 0.908 324 E CB 1.073 30.863 29.700 0.150 0.000 0.963 324 E HN -0.073 nan 8.360 nan 0.000 0.431 325 E N 1.040 121.255 120.200 0.025 0.000 2.256 325 E HA 0.295 4.589 4.350 -0.093 0.000 0.267 325 E C -1.156 175.460 176.600 0.026 0.000 0.892 325 E CA -0.874 55.525 56.400 -0.002 0.000 0.775 325 E CB 2.152 31.844 29.700 -0.012 0.000 1.207 325 E HN 0.671 nan 8.360 nan 0.000 0.420 326 T N -0.436 114.132 114.554 0.022 0.000 2.829 326 T HA 0.348 4.642 4.350 -0.093 0.000 0.280 326 T C -0.651 174.049 174.700 -0.001 0.000 0.999 326 T CA -0.892 61.221 62.100 0.021 0.000 0.983 326 T CB 1.478 70.369 68.868 0.038 0.000 0.968 326 T HN 0.456 nan 8.240 nan 0.000 0.446 327 E N 3.260 123.451 120.200 -0.016 0.000 2.092 327 E HA 0.547 4.841 4.350 -0.093 0.000 0.271 327 E C -1.487 175.092 176.600 -0.035 0.000 0.919 327 E CA -0.843 55.550 56.400 -0.012 0.000 0.760 327 E CB 1.390 31.081 29.700 -0.016 0.000 1.106 327 E HN 0.542 nan 8.360 nan 0.000 0.408 328 V N 3.998 123.903 119.914 -0.015 0.000 2.876 328 V HA 0.326 4.390 4.120 -0.093 0.000 0.312 328 V C -1.258 174.837 176.094 0.002 0.000 1.085 328 V CA -0.593 61.677 62.300 -0.050 0.000 0.945 328 V CB 2.302 34.022 31.823 -0.172 0.000 1.017 328 V HN 0.775 nan 8.190 nan 0.000 0.428 329 Q N 4.623 124.402 119.800 -0.035 0.000 2.257 329 Q HA 0.556 4.840 4.340 -0.093 0.000 0.255 329 Q C -0.888 175.091 176.000 -0.034 0.000 0.920 329 Q CA -0.453 55.330 55.803 -0.034 0.000 0.927 329 Q CB 1.943 30.648 28.738 -0.055 0.000 1.229 329 Q HN 0.640 nan 8.270 nan 0.000 0.433 330 L N 2.268 123.485 121.223 -0.009 0.000 2.417 330 L HA 0.170 4.454 4.340 -0.093 0.000 0.268 330 L C 0.384 177.228 176.870 -0.042 0.000 1.158 330 L CA -0.354 54.480 54.840 -0.011 0.000 0.819 330 L CB 0.297 42.382 42.059 0.042 0.000 1.112 330 L HN 0.616 nan 8.230 nan 0.000 0.458 331 N N 3.929 122.601 118.700 -0.047 0.000 2.767 331 N HA 0.447 5.131 4.740 -0.093 0.000 0.238 331 N C -1.368 174.128 175.510 -0.023 0.000 1.083 331 N CA -0.074 52.953 53.050 -0.038 0.000 0.964 331 N CB 0.089 38.551 38.487 -0.041 0.000 1.252 331 N HN 0.452 nan 8.380 nan 0.000 0.512 332 L N 0.592 121.808 121.223 -0.012 0.000 2.422 332 L HA 0.411 4.696 4.340 -0.093 0.000 0.264 332 L C 0.043 176.942 176.870 0.049 0.000 0.984 332 L CA -1.013 53.842 54.840 0.025 0.000 0.819 332 L CB 2.154 44.239 42.059 0.043 0.000 1.330 332 L HN 0.302 nan 8.230 nan 0.000 0.410 333 E N 1.426 121.675 120.200 0.081 0.000 2.360 333 E HA -0.014 4.281 4.350 -0.093 0.000 0.269 333 E C -0.131 176.546 176.600 0.129 0.000 1.022 333 E CA -0.016 56.435 56.400 0.085 0.000 0.887 333 E CB 1.308 31.057 29.700 0.082 0.000 0.990 333 E HN 0.496 nan 8.360 nan 0.000 0.426 334 D N 3.010 123.470 120.400 0.099 0.000 2.104 334 D HA -0.200 4.385 4.640 -0.093 0.000 0.194 334 D C 1.515 177.925 176.300 0.184 0.000 0.994 334 D CA 1.322 55.399 54.000 0.128 0.000 0.830 334 D CB 0.239 41.079 40.800 0.067 0.000 0.959 334 D HN 0.481 nan 8.370 nan 0.000 0.452 335 E N 0.766 121.042 120.200 0.128 0.000 2.051 335 E HA -0.175 4.119 4.350 -0.093 0.000 0.192 335 E C 1.562 178.240 176.600 0.130 0.000 0.991 335 E CA 1.293 57.760 56.400 0.110 0.000 0.799 335 E CB -0.187 29.558 29.700 0.074 0.000 0.748 335 E HN 0.075 nan 8.360 nan 0.000 0.449 336 D N -1.347 119.149 120.400 0.161 0.000 2.144 336 D HA -0.203 4.382 4.640 -0.093 0.000 0.199 336 D C 1.778 178.268 176.300 0.316 0.000 0.984 336 D CA 1.069 55.194 54.000 0.208 0.000 0.834 336 D CB -0.305 40.636 40.800 0.236 0.000 0.955 336 D HN 0.301 nan 8.370 nan 0.000 0.465 337 Y N 1.055 121.486 120.300 0.220 0.000 2.070 337 Y HA -0.211 4.283 4.550 -0.093 0.000 0.280 337 Y C 2.247 178.252 175.900 0.174 0.000 1.148 337 Y CA 2.180 60.427 58.100 0.244 0.000 1.125 337 Y CB -0.465 38.069 38.460 0.123 0.000 0.975 337 Y HN -0.108 nan 8.280 nan 0.000 0.492 338 E N 0.427 120.707 120.200 0.135 0.000 2.021 338 E HA -0.231 4.064 4.350 -0.093 0.000 0.200 338 E C 2.281 178.832 176.600 -0.082 0.000 1.015 338 E CA 1.778 58.187 56.400 0.015 0.000 0.824 338 E CB -0.409 29.349 29.700 0.096 0.000 0.762 338 E HN 0.438 nan 8.360 nan 0.000 0.454 339 E N -0.059 120.117 120.200 -0.039 0.000 2.049 339 E HA -0.180 4.114 4.350 -0.093 0.000 0.198 339 E C 1.419 177.923 176.600 -0.160 0.000 1.007 339 E CA 1.622 57.977 56.400 -0.074 0.000 0.809 339 E CB -0.214 29.460 29.700 -0.044 0.000 0.749 339 E HN 0.294 nan 8.360 nan 0.000 0.450 340 N N -2.303 116.252 118.700 -0.242 0.000 2.227 340 N HA 0.050 4.735 4.740 -0.093 0.000 0.196 340 N C 0.416 175.500 175.510 -0.710 0.000 1.142 340 N CA -0.017 52.734 53.050 -0.498 0.000 0.887 340 N CB 0.634 38.718 38.487 -0.673 0.000 1.022 340 N HN 0.055 nan 8.380 nan 0.000 0.500 341 Y N 0.045 120.190 120.300 -0.258 0.000 2.476 341 Y HA 0.181 4.675 4.550 -0.093 0.000 0.261 341 Y C 1.475 177.067 175.900 -0.513 0.000 1.077 341 Y CA -0.363 57.560 58.100 -0.296 0.000 1.240 341 Y CB 0.290 38.648 38.460 -0.169 0.000 1.317 341 Y HN -0.080 nan 8.280 nan 0.000 0.540 342 K N -0.173 119.856 120.400 -0.619 0.000 2.281 342 K HA -0.127 4.137 4.320 -0.093 0.000 0.203 342 K C 0.271 176.776 176.600 -0.159 0.000 1.046 342 K CA 2.167 58.070 56.287 -0.640 0.000 0.938 342 K CB -0.027 32.247 32.500 -0.377 0.000 0.737 342 K HN 0.093 nan 8.250 nan 0.000 0.458 343 D N 0.592 120.930 120.400 -0.104 0.000 2.440 343 D HA 0.052 4.637 4.640 -0.093 0.000 0.216 343 D C 0.568 176.880 176.300 0.020 0.000 1.150 343 D CA 0.277 54.265 54.000 -0.019 0.000 0.832 343 D CB 0.694 41.474 40.800 -0.035 0.000 0.992 343 D HN 0.553 nan 8.370 nan 0.000 0.502 344 K N -0.449 119.979 120.400 0.048 0.000 2.558 344 K HA 0.225 4.490 4.320 -0.093 0.000 0.215 344 K C 0.274 176.968 176.600 0.157 0.000 1.298 344 K CA -0.114 56.212 56.287 0.064 0.000 1.008 344 K CB 1.283 33.797 32.500 0.023 0.000 1.073 344 K HN -0.071 nan 8.250 nan 0.000 0.606 345 L N 1.512 122.900 121.223 0.276 0.000 2.424 345 L HA 0.479 4.763 4.340 -0.093 0.000 0.258 345 L C -0.987 176.132 176.870 0.415 0.000 0.995 345 L CA -1.122 53.981 54.840 0.438 0.000 0.821 345 L CB 2.662 44.958 42.059 0.396 0.000 1.383 345 L HN -0.083 nan 8.230 nan 0.000 0.410 346 K N 0.518 121.021 120.400 0.172 0.000 2.118 346 K HA 0.288 4.553 4.320 -0.093 0.000 0.264 346 K C 0.334 176.839 176.600 -0.159 0.000 1.000 346 K CA -0.417 55.748 56.287 -0.204 0.000 0.929 346 K CB 1.474 33.417 32.500 -0.928 0.000 1.021 346 K HN 0.399 nan 8.250 nan 0.000 0.463 347 K N 0.566 120.778 120.400 -0.315 0.000 2.228 347 K HA -0.048 4.217 4.320 -0.093 0.000 0.202 347 K C 0.410 176.890 176.600 -0.201 0.000 1.051 347 K CA 0.924 57.014 56.287 -0.329 0.000 0.960 347 K CB 0.367 32.568 32.500 -0.499 0.000 0.743 347 K HN 0.360 nan 8.250 nan 0.000 0.458 348 Q N -0.109 119.531 119.800 -0.266 0.000 2.285 348 Q HA 0.249 4.533 4.340 -0.093 0.000 0.269 348 Q C -1.724 174.124 176.000 -0.253 0.000 1.030 348 Q CA -0.576 55.125 55.803 -0.169 0.000 0.788 348 Q CB 1.386 30.043 28.738 -0.135 0.000 1.266 348 Q HN 0.013 nan 8.270 nan 0.000 0.438 349 Y N 1.027 121.282 120.300 -0.074 0.000 2.528 349 Y HA 0.439 4.935 4.550 -0.091 0.000 0.335 349 Y C 0.005 175.862 175.900 -0.072 0.000 1.093 349 Y CA -0.557 57.499 58.100 -0.073 0.000 1.134 349 Y CB 1.703 40.134 38.460 -0.049 0.000 1.253 349 Y HN 0.502 nan 8.280 nan 0.000 0.478 350 D N 1.108 121.567 120.400 0.098 0.000 2.668 350 D HA 0.514 5.098 4.640 -0.093 0.000 0.234 350 D C -1.398 174.903 176.300 0.001 0.000 1.349 350 D CA 0.103 54.119 54.000 0.026 0.000 0.889 350 D CB 0.231 41.025 40.800 -0.010 0.000 1.520 350 D HN 0.730 nan 8.370 nan 0.000 0.521 351 A N 1.644 124.459 122.820 -0.008 0.000 2.534 351 A HA 0.663 4.927 4.320 -0.093 0.000 0.300 351 A C -0.764 176.751 177.584 -0.114 0.000 1.223 351 A CA -0.808 51.190 52.037 -0.064 0.000 0.666 351 A CB 0.878 19.834 19.000 -0.073 0.000 1.316 351 A HN 0.100 nan 8.150 nan 0.000 0.468 352 K N 0.776 121.052 120.400 -0.207 0.000 2.511 352 K HA 0.202 4.467 4.320 -0.093 0.000 0.280 352 K C 1.034 177.420 176.600 -0.356 0.000 1.008 352 K CA 0.750 56.854 56.287 -0.305 0.000 1.050 352 K CB 0.285 32.480 32.500 -0.507 0.000 0.889 352 K HN 0.651 nan 8.250 nan 0.000 0.484 353 T N 2.193 116.600 114.554 -0.245 0.000 2.594 353 T HA -0.292 4.002 4.350 -0.093 0.000 0.266 353 T C 1.644 175.997 174.700 -0.578 0.000 1.070 353 T CA 2.328 64.278 62.100 -0.251 0.000 1.166 353 T CB -0.650 68.150 68.868 -0.112 0.000 0.862 353 T HN 0.860 nan 8.240 nan 0.000 0.436 354 H N 0.777 119.360 119.070 -0.812 0.000 2.387 354 H HA 0.080 4.581 4.556 -0.092 0.000 0.299 354 H C 2.085 177.119 175.328 -0.489 0.000 1.090 354 H CA 1.356 56.857 56.048 -0.912 0.000 1.332 354 H CB -0.883 28.421 29.762 -0.762 0.000 1.386 354 H HN 0.387 nan 8.280 nan 0.000 0.516 355 I N 0.542 120.667 120.570 -0.742 0.000 2.315 355 I HA -0.211 3.904 4.170 -0.093 0.000 0.248 355 I C 2.010 177.990 176.117 -0.227 0.000 1.117 355 I CA 0.911 61.976 61.300 -0.392 0.000 1.404 355 I CB -0.106 37.656 38.000 -0.398 0.000 1.071 355 I HN 0.231 nan 8.210 nan 0.000 0.419 356 V N 0.487 120.250 119.914 -0.250 0.000 2.307 356 V HA -0.254 3.810 4.120 -0.093 0.000 0.245 356 V C 2.360 178.294 176.094 -0.266 0.000 1.045 356 V CA 1.406 63.560 62.300 -0.242 0.000 1.024 356 V CB -0.607 31.146 31.823 -0.116 0.000 0.651 356 V HN 0.329 nan 8.190 nan 0.000 0.449 357 L N 0.507 121.486 121.223 -0.406 0.000 2.012 357 L HA -0.155 4.130 4.340 -0.093 0.000 0.210 357 L C 2.548 179.233 176.870 -0.310 0.000 1.073 357 L CA 2.182 56.653 54.840 -0.615 0.000 0.748 357 L CB -0.983 40.538 42.059 -0.895 0.000 0.891 357 L HN 0.307 nan 8.230 nan 0.000 0.431 358 S N -1.047 114.522 115.700 -0.219 0.000 2.368 358 S HA -0.311 4.103 4.470 -0.093 0.000 0.226 358 S C 2.030 176.585 174.600 -0.074 0.000 1.044 358 S CA 1.653 59.786 58.200 -0.112 0.000 1.062 358 S CB -0.760 62.408 63.200 -0.052 0.000 0.931 358 S HN 0.674 nan 8.310 nan 0.000 0.440 359 H N 0.454 119.446 119.070 -0.129 0.000 2.423 359 H HA 0.015 4.516 4.556 -0.093 0.000 0.297 359 H C 2.028 177.330 175.328 -0.043 0.000 1.075 359 H CA 1.421 57.440 56.048 -0.047 0.000 1.342 359 H CB -0.102 29.686 29.762 0.044 0.000 1.395 359 H HN 0.232 nan 8.280 nan 0.000 0.530 360 V N 0.941 120.823 119.914 -0.052 0.000 2.407 360 V HA -0.193 3.871 4.120 -0.093 0.000 0.245 360 V C 2.910 178.950 176.094 -0.091 0.000 1.041 360 V CA 0.947 63.224 62.300 -0.038 0.000 1.040 360 V CB -0.420 31.387 31.823 -0.026 0.000 0.671 360 V HN 0.295 nan 8.190 nan 0.000 0.455 361 L N 0.334 121.484 121.223 -0.122 0.000 2.017 361 L HA -0.196 4.089 4.340 -0.093 0.000 0.208 361 L C 2.685 179.460 176.870 -0.158 0.000 1.073 361 L CA 2.060 56.815 54.840 -0.141 0.000 0.745 361 L CB -0.676 41.311 42.059 -0.119 0.000 0.894 361 L HN 0.340 nan 8.230 nan 0.000 0.432 362 K N 0.565 120.875 120.400 -0.149 0.000 2.147 362 K HA -0.144 4.121 4.320 -0.093 0.000 0.205 362 K C 1.906 178.411 176.600 -0.158 0.000 1.049 362 K CA 1.530 57.729 56.287 -0.147 0.000 0.936 362 K CB -0.298 32.112 32.500 -0.151 0.000 0.722 362 K HN 0.309 nan 8.250 nan 0.000 0.446 363 G N 1.834 110.522 108.800 -0.186 0.000 2.459 363 G HA2 -0.208 3.696 3.960 -0.093 0.000 0.217 363 G HA3 -0.208 3.696 3.960 -0.093 0.000 0.217 363 G C 1.543 176.411 174.900 -0.054 0.000 1.183 363 G CA 0.825 45.850 45.100 -0.124 0.000 0.776 363 G HN 0.290 nan 8.290 nan 0.000 0.552 364 L N -0.178 120.984 121.223 -0.101 0.000 2.554 364 L HA 0.180 4.464 4.340 -0.093 0.000 0.226 364 L C 2.374 179.130 176.870 -0.190 0.000 1.137 364 L CA 0.793 55.555 54.840 -0.130 0.000 0.863 364 L CB 0.321 42.198 42.059 -0.303 0.000 0.985 364 L HN 0.186 nan 8.230 nan 0.000 0.451 365 T N -2.189 112.264 114.554 -0.169 0.000 3.040 365 T HA 0.031 4.326 4.350 -0.093 0.000 0.266 365 T C 0.147 174.810 174.700 -0.062 0.000 1.005 365 T CA -0.277 61.749 62.100 -0.122 0.000 0.906 365 T CB -0.031 68.753 68.868 -0.140 0.000 1.082 365 T HN 0.152 nan 8.240 nan 0.000 0.531 366 D N 2.312 122.676 120.400 -0.061 0.000 2.755 366 D HA -0.137 4.447 4.640 -0.093 0.000 0.228 366 D C 0.036 176.305 176.300 -0.052 0.000 1.172 366 D CA 0.802 54.772 54.000 -0.051 0.000 0.630 366 D CB -0.353 40.427 40.800 -0.034 0.000 1.040 366 D HN 0.295 nan 8.370 nan 0.000 0.418 367 R N 0.441 120.902 120.500 -0.065 0.000 2.474 367 R HA 0.397 4.681 4.340 -0.093 0.000 0.295 367 R C 0.927 177.188 176.300 -0.066 0.000 0.980 367 R CA -0.682 55.380 56.100 -0.063 0.000 0.934 367 R CB 1.227 31.484 30.300 -0.071 0.000 1.101 367 R HN 0.256 nan 8.270 nan 0.000 0.469 368 R N 0.844 121.311 120.500 -0.055 0.000 2.774 368 R HA 0.209 4.494 4.340 -0.093 0.000 0.269 368 R C -0.818 175.447 176.300 -0.059 0.000 1.068 368 R CA -0.268 55.803 56.100 -0.050 0.000 1.180 368 R CB 0.659 30.939 30.300 -0.034 0.000 1.077 368 R HN 0.251 nan 8.270 nan 0.000 0.513 369 V N 4.832 124.716 119.914 -0.049 0.000 2.313 369 V HA 0.252 4.317 4.120 -0.093 0.000 0.278 369 V C 0.223 176.287 176.094 -0.050 0.000 1.017 369 V CA -0.631 61.636 62.300 -0.055 0.000 0.823 369 V CB 1.067 32.866 31.823 -0.040 0.000 1.010 369 V HN 0.629 nan 8.190 nan 0.000 0.443 370 I N 6.282 126.807 120.570 -0.074 0.000 2.618 370 I HA 0.241 4.355 4.170 -0.093 0.000 0.284 370 I C 0.212 176.283 176.117 -0.078 0.000 1.146 370 I CA 0.540 61.798 61.300 -0.069 0.000 1.425 370 I CB 0.755 38.710 38.000 -0.075 0.000 1.383 370 I HN 0.547 nan 8.210 nan 0.000 0.562 371 V N 4.524 124.413 119.914 -0.041 0.000 3.130 371 V HA 0.664 4.728 4.120 -0.093 0.000 0.310 371 V C -2.544 173.549 176.094 -0.002 0.000 1.158 371 V CA -2.248 60.038 62.300 -0.023 0.000 1.029 371 V CB 1.408 33.242 31.823 0.020 0.000 1.057 371 V HN 0.592 nan 8.190 nan 0.000 0.436 372 P HA 0.200 nan 4.420 nan 0.000 0.263 372 P C 0.258 177.593 177.300 0.059 0.000 1.175 372 P CA 0.948 64.087 63.100 0.065 0.000 0.761 372 P CB 0.602 32.353 31.700 0.085 0.000 0.794 373 G N 2.361 111.207 108.800 0.076 0.000 3.410 373 G HA2 0.132 4.036 3.960 -0.093 0.000 0.189 373 G HA3 0.132 4.036 3.960 -0.093 0.000 0.189 373 G C 0.636 175.580 174.900 0.073 0.000 1.404 373 G CA -0.130 45.022 45.100 0.086 0.000 0.898 373 G HN 0.584 nan 8.290 nan 0.000 0.650 374 E N -0.874 119.397 120.200 0.119 0.000 2.478 374 E HA 0.074 4.368 4.350 -0.093 0.000 0.194 374 E C 0.058 176.634 176.600 -0.040 0.000 1.045 374 E CA -0.516 55.934 56.400 0.083 0.000 0.868 374 E CB -0.094 29.706 29.700 0.166 0.000 0.885 374 E HN 0.330 nan 8.360 nan 0.000 0.505 375 Y N 2.750 122.818 120.300 -0.387 0.000 2.425 375 Y HA 0.177 4.671 4.550 -0.092 0.000 0.331 375 Y C -0.601 175.099 175.900 -0.333 0.000 1.157 375 Y CA -0.074 57.591 58.100 -0.725 0.000 1.372 375 Y CB 0.694 38.340 38.460 -1.357 0.000 1.253 375 Y HN -0.219 nan 8.280 nan 0.000 0.536 376 K N 5.277 125.026 120.400 -1.086 0.000 2.601 376 K HA 0.251 4.516 4.320 -0.093 0.000 0.249 376 K C -0.463 175.584 176.600 -0.923 0.000 0.966 376 K CA -0.648 55.135 56.287 -0.839 0.000 0.827 376 K CB 1.594 33.865 32.500 -0.382 0.000 1.178 376 K HN 0.861 nan 8.250 nan 0.000 0.437 377 S N 1.557 116.776 115.700 -0.802 0.000 2.647 377 S HA -0.032 4.382 4.470 -0.093 0.000 0.251 377 S C 1.373 175.801 174.600 -0.287 0.000 1.320 377 S CA 0.175 58.130 58.200 -0.409 0.000 0.968 377 S CB 0.614 63.745 63.200 -0.115 0.000 1.005 377 S HN 0.764 nan 8.310 nan 0.000 0.576 378 K N -0.537 119.709 120.400 -0.257 0.000 2.148 378 K HA -0.074 4.191 4.320 -0.093 0.000 0.204 378 K C 0.122 176.295 176.600 -0.711 0.000 1.050 378 K CA 1.246 57.227 56.287 -0.511 0.000 0.942 378 K CB -0.314 31.780 32.500 -0.678 0.000 0.724 378 K HN 0.742 nan 8.250 nan 0.000 0.446 379 Y N 0.976 121.250 120.300 -0.045 0.000 2.722 379 Y HA 0.249 4.743 4.550 -0.093 0.000 0.314 379 Y C -0.713 175.148 175.900 -0.065 0.000 1.008 379 Y CA -0.858 57.218 58.100 -0.041 0.000 1.294 379 Y CB 0.256 38.706 38.460 -0.017 0.000 1.231 379 Y HN 0.130 nan 8.280 nan 0.000 0.558 380 D N -0.701 119.664 120.400 -0.059 0.000 3.059 380 D HA -0.185 4.400 4.640 -0.093 0.000 0.220 380 D C 0.009 176.251 176.300 -0.098 0.000 1.169 380 D CA 0.980 54.923 54.000 -0.096 0.000 0.902 380 D CB -0.455 40.316 40.800 -0.047 0.000 1.116 380 D HN 0.317 nan 8.370 nan 0.000 0.417 381 Q N -0.679 119.067 119.800 -0.090 0.000 2.249 381 Q HA 0.430 4.715 4.340 -0.093 0.000 0.226 381 Q C 1.629 177.542 176.000 -0.145 0.000 0.983 381 Q CA 0.005 55.757 55.803 -0.085 0.000 0.930 381 Q CB 0.822 29.536 28.738 -0.041 0.000 1.193 381 Q HN 0.455 nan 8.270 nan 0.000 0.508 382 C N -1.997 117.248 119.300 -0.091 0.000 2.855 382 C HA 0.801 5.206 4.460 -0.093 0.000 0.279 382 C C 0.647 175.626 174.990 -0.018 0.000 1.270 382 C CA -0.399 58.618 59.018 -0.002 0.000 1.702 382 C CB -0.824 26.953 27.740 0.062 0.000 1.949 382 C HN 0.610 nan 8.230 nan 0.000 0.618 383 A N 0.698 123.401 122.820 -0.195 0.000 2.539 383 A HA 0.820 5.084 4.320 -0.093 0.000 0.296 383 A C -0.683 176.889 177.584 -0.019 0.000 1.073 383 A CA -0.141 51.694 52.037 -0.336 0.000 0.700 383 A CB 1.224 19.505 19.000 -1.199 0.000 1.296 383 A HN 1.108 nan 8.150 nan 0.000 0.405 384 V N -0.102 119.831 119.914 0.033 0.000 2.628 384 V HA 0.854 4.919 4.120 -0.093 0.000 0.306 384 V C 0.248 176.342 176.094 -0.001 0.000 1.045 384 V CA -0.183 62.166 62.300 0.083 0.000 0.905 384 V CB 1.195 33.068 31.823 0.083 0.000 0.997 384 V HN 1.439 nan 8.190 nan 0.000 0.436 385 S N 3.082 118.704 115.700 -0.130 0.000 2.580 385 S HA 0.772 5.186 4.470 -0.093 0.000 0.274 385 S C 0.144 174.607 174.600 -0.230 0.000 1.329 385 S CA 0.115 58.006 58.200 -0.514 0.000 1.036 385 S CB 0.469 63.265 63.200 -0.673 0.000 0.919 385 S HN 2.178 nan 8.310 nan 0.000 0.515 386 C N 0.151 119.362 119.300 -0.148 0.000 3.266 386 C HA 0.906 5.310 4.460 -0.093 0.000 0.369 386 C C -0.571 174.491 174.990 0.121 0.000 1.580 386 C CA -0.510 58.506 59.018 -0.003 0.000 1.165 386 C CB 0.750 28.533 27.740 0.071 0.000 1.835 386 C HN 1.143 nan 8.230 nan 0.000 0.433 387 S N -0.180 115.601 115.700 0.135 0.000 2.542 387 S HA 0.792 5.207 4.470 -0.093 0.000 0.293 387 S C -1.245 173.395 174.600 0.065 0.000 1.089 387 S CA -0.324 57.962 58.200 0.144 0.000 0.961 387 S CB 1.717 64.938 63.200 0.034 0.000 1.062 387 S HN 1.446 nan 8.310 nan 0.000 0.483 388 F N 2.417 122.214 119.950 -0.255 0.000 2.477 388 F HA 0.683 5.151 4.527 -0.099 0.000 0.335 388 F C 0.253 175.888 175.800 -0.274 0.000 1.130 388 F CA -0.302 57.408 58.000 -0.483 0.000 0.948 388 F CB 0.760 39.189 39.000 -0.953 0.000 1.154 388 F HN 0.845 nan 8.300 nan 0.000 0.439 389 K N 2.630 122.520 120.400 -0.850 0.000 1.909 389 K HA -0.276 3.988 4.320 -0.093 0.000 0.242 389 K C 0.765 177.198 176.600 -0.279 0.000 1.617 389 K CA 2.268 58.201 56.287 -0.589 0.000 0.522 389 K CB -1.552 30.564 32.500 -0.639 0.000 0.770 389 K HN 0.800 nan 8.250 nan 0.000 0.792 390 A N 0.770 123.473 122.820 -0.195 0.000 2.235 390 A HA 0.083 4.348 4.320 -0.093 0.000 0.208 390 A C 0.077 177.636 177.584 -0.040 0.000 1.172 390 A CA 0.589 52.566 52.037 -0.099 0.000 0.786 390 A CB -0.512 18.443 19.000 -0.076 0.000 0.804 390 A HN 0.349 nan 8.150 nan 0.000 0.479 391 N N 2.135 120.824 118.700 -0.019 0.000 2.426 391 N HA 0.153 4.838 4.740 -0.093 0.000 0.257 391 N C -0.770 174.852 175.510 0.185 0.000 1.002 391 N CA -0.147 52.960 53.050 0.095 0.000 0.942 391 N CB 0.867 39.451 38.487 0.162 0.000 1.112 391 N HN 0.289 nan 8.380 nan 0.000 0.499 392 E N 1.018 121.297 120.200 0.131 0.000 2.413 392 E HA 0.352 4.647 4.350 -0.093 0.000 0.263 392 E C 0.630 177.327 176.600 0.161 0.000 1.015 392 E CA 0.185 56.651 56.400 0.110 0.000 0.916 392 E CB 0.964 30.685 29.700 0.036 0.000 0.947 392 E HN 0.758 nan 8.360 nan 0.000 0.440 393 G N 1.371 110.213 108.800 0.071 0.000 2.349 393 G HA2 0.329 4.234 3.960 -0.093 0.000 0.294 393 G HA3 0.329 4.234 3.960 -0.093 0.000 0.294 393 G C -1.950 172.752 174.900 -0.329 0.000 1.380 393 G CA -0.902 44.111 45.100 -0.146 0.000 0.811 393 G HN 0.318 nan 8.290 nan 0.000 0.519 394 Y N -0.689 119.402 120.300 -0.349 0.000 2.377 394 Y HA 0.644 5.137 4.550 -0.094 0.000 0.339 394 Y C 0.153 175.934 175.900 -0.199 0.000 1.011 394 Y CA -0.750 57.234 58.100 -0.193 0.000 1.093 394 Y CB 2.233 40.603 38.460 -0.149 0.000 1.201 394 Y HN 0.521 nan 8.280 nan 0.000 0.455 395 L N 4.340 125.580 121.223 0.027 0.000 2.282 395 L HA 0.502 4.786 4.340 -0.093 0.000 0.288 395 L C -1.848 175.046 176.870 0.039 0.000 1.033 395 L CA -0.850 54.000 54.840 0.018 0.000 0.807 395 L CB 0.116 42.042 42.059 -0.221 0.000 1.209 395 L HN 0.400 nan 8.230 nan 0.000 0.423 396 Y N 5.874 126.194 120.300 0.034 0.000 2.385 396 Y HA 0.495 4.990 4.550 -0.092 0.000 0.341 396 Y C -2.128 173.798 175.900 0.043 0.000 0.965 396 Y CA -2.995 55.145 58.100 0.067 0.000 1.180 396 Y CB 0.734 39.262 38.460 0.113 0.000 1.139 396 Y HN 0.548 nan 8.280 nan 0.000 0.502 397 P HA 0.200 nan 4.420 nan 0.000 0.279 397 P C -0.425 176.927 177.300 0.085 0.000 1.318 397 P CA 0.097 63.221 63.100 0.040 0.000 0.819 397 P CB 0.541 32.077 31.700 -0.274 0.000 0.927 398 L N 2.333 123.556 121.223 -0.000 0.000 2.569 398 L HA 0.327 4.611 4.340 -0.093 0.000 0.247 398 L C 1.542 178.444 176.870 0.052 0.000 1.135 398 L CA -0.537 54.297 54.840 -0.009 0.000 0.812 398 L CB 0.392 42.376 42.059 -0.124 0.000 1.431 398 L HN 0.169 nan 8.230 nan 0.000 0.499 399 D N -0.273 120.165 120.400 0.064 0.000 2.310 399 D HA -0.077 4.508 4.640 -0.093 0.000 0.212 399 D C 0.557 176.809 176.300 -0.080 0.000 0.965 399 D CA 1.206 55.288 54.000 0.136 0.000 0.879 399 D CB 0.079 40.953 40.800 0.123 0.000 0.921 399 D HN 0.396 nan 8.370 nan 0.000 0.510 400 N N -0.802 117.633 118.700 -0.441 0.000 2.217 400 N HA 0.357 5.041 4.740 -0.093 0.000 0.239 400 N C -0.579 174.190 175.510 -1.234 0.000 1.330 400 N CA 0.034 52.716 53.050 -0.614 0.000 0.838 400 N CB 2.092 40.463 38.487 -0.193 0.000 1.287 400 N HN -0.026 nan 8.380 nan 0.000 0.498 401 A N 0.203 121.859 122.820 -1.941 0.000 2.583 401 A HA 0.605 4.870 4.320 -0.093 0.000 0.292 401 A C -1.946 174.949 177.584 -1.148 0.000 1.045 401 A CA -0.615 50.519 52.037 -1.504 0.000 0.672 401 A CB 0.446 18.705 19.000 -1.234 0.000 1.283 401 A HN 0.004 nan 8.150 nan 0.000 0.419 402 F N 0.588 120.348 119.950 -0.316 0.000 2.404 402 F HA 0.632 5.102 4.527 -0.094 0.000 0.345 402 F C -0.190 175.557 175.800 -0.087 0.000 1.110 402 F CA -0.094 57.868 58.000 -0.062 0.000 1.130 402 F CB 1.239 40.286 39.000 0.080 0.000 1.129 402 F HN 0.456 nan 8.300 nan 0.000 0.500 403 F N 5.094 125.046 119.950 0.002 0.000 2.493 403 F HA 0.494 4.966 4.527 -0.092 0.000 0.329 403 F C -1.440 174.407 175.800 0.079 0.000 1.126 403 F CA -1.558 56.435 58.000 -0.012 0.000 0.937 403 F CB 0.967 39.916 39.000 -0.084 0.000 1.146 403 F HN 0.300 nan 8.300 nan 0.000 0.442 404 F N 7.368 126.958 119.950 -0.601 0.000 2.458 404 F HA 0.743 5.212 4.527 -0.097 0.000 0.336 404 F C -1.831 173.643 175.800 -0.544 0.000 1.114 404 F CA -0.727 57.036 58.000 -0.395 0.000 0.987 404 F CB 1.014 39.921 39.000 -0.156 0.000 1.130 404 F HN 0.333 nan 8.300 nan 0.000 0.458 405 L N 5.683 126.329 121.223 -0.963 0.000 2.365 405 L HA 0.509 4.793 4.340 -0.093 0.000 0.273 405 L C 0.098 176.466 176.870 -0.836 0.000 1.000 405 L CA -0.258 54.169 54.840 -0.689 0.000 0.819 405 L CB 2.319 44.206 42.059 -0.287 0.000 1.284 405 L HN 0.748 nan 8.230 nan 0.000 0.418 406 T N -0.959 113.364 114.554 -0.386 0.000 3.092 406 T HA 0.033 4.327 4.350 -0.093 0.000 0.273 406 T C 1.344 176.054 174.700 0.016 0.000 0.898 406 T CA -0.226 61.773 62.100 -0.168 0.000 0.868 406 T CB 0.449 69.256 68.868 -0.103 0.000 1.228 406 T HN 0.303 nan 8.240 nan 0.000 0.555 407 K N 2.032 122.516 120.400 0.139 0.000 2.032 407 K HA 0.023 4.288 4.320 -0.093 0.000 0.209 407 K C -1.703 175.020 176.600 0.205 0.000 1.048 407 K CA 1.126 57.522 56.287 0.181 0.000 0.927 407 K CB -0.594 32.029 32.500 0.205 0.000 0.712 407 K HN 0.363 nan 8.250 nan 0.000 0.441 408 P HA 0.259 nan 4.420 nan 0.000 0.292 408 P C -1.311 176.097 177.300 0.180 0.000 1.300 408 P CA -0.534 62.709 63.100 0.239 0.000 0.900 408 P CB 2.018 33.890 31.700 0.286 0.000 1.139 409 T N 2.399 116.960 114.554 0.012 0.000 2.767 409 T HA 0.536 4.831 4.350 -0.093 0.000 0.288 409 T C -0.096 174.368 174.700 -0.392 0.000 0.963 409 T CA -0.224 61.655 62.100 -0.368 0.000 1.019 409 T CB -0.025 68.455 68.868 -0.647 0.000 0.923 409 T HN 0.185 nan 8.240 nan 0.000 0.468 410 L N 3.397 124.338 121.223 -0.469 0.000 2.386 410 L HA 0.547 4.831 4.340 -0.093 0.000 0.271 410 L C -1.239 175.524 176.870 -0.178 0.000 0.993 410 L CA -1.208 53.523 54.840 -0.182 0.000 0.819 410 L CB 1.819 43.793 42.059 -0.142 0.000 1.294 410 L HN 0.617 nan 8.230 nan 0.000 0.414 411 Y N 4.069 124.463 120.300 0.157 0.000 2.326 411 Y HA 0.591 5.084 4.550 -0.094 0.000 0.331 411 Y C -0.752 175.318 175.900 0.284 0.000 0.962 411 Y CA -0.557 57.758 58.100 0.359 0.000 1.167 411 Y CB 1.268 40.082 38.460 0.590 0.000 1.148 411 Y HN 0.408 nan 8.280 nan 0.000 0.463 412 I N 9.887 130.484 120.570 0.046 0.000 2.428 412 I HA 0.299 4.414 4.170 -0.093 0.000 0.279 412 I C -2.379 173.731 176.117 -0.011 0.000 1.040 412 I CA -2.190 59.202 61.300 0.153 0.000 1.171 412 I CB 1.336 39.541 38.000 0.343 0.000 1.312 412 I HN 0.433 nan 8.210 nan 0.000 0.470 413 P HA 0.043 nan 4.420 nan 0.000 0.271 413 P C 0.544 177.929 177.300 0.141 0.000 1.216 413 P CA -0.127 62.952 63.100 -0.034 0.000 0.776 413 P CB 0.684 32.471 31.700 0.146 0.000 0.881 414 F N 1.185 121.092 119.950 -0.070 0.000 2.373 414 F HA -0.126 4.345 4.527 -0.093 0.000 0.300 414 F C 2.255 178.055 175.800 -0.000 0.000 1.080 414 F CA 1.433 59.395 58.000 -0.063 0.000 1.417 414 F CB -1.594 37.315 39.000 -0.151 0.000 1.070 414 F HN 0.324 nan 8.300 nan 0.000 0.546 415 S N -2.003 113.814 115.700 0.196 0.000 2.575 415 S HA 0.017 4.432 4.470 -0.093 0.000 0.215 415 S C 1.082 175.751 174.600 0.115 0.000 0.966 415 S CA 0.205 58.482 58.200 0.129 0.000 0.911 415 S CB -0.086 63.172 63.200 0.097 0.000 0.780 415 S HN 0.165 nan 8.310 nan 0.000 0.514 416 D N 1.358 121.843 120.400 0.141 0.000 2.349 416 D HA 0.228 4.813 4.640 -0.093 0.000 0.214 416 D C -0.038 176.341 176.300 0.133 0.000 1.063 416 D CA 0.109 54.184 54.000 0.125 0.000 0.847 416 D CB 0.620 41.501 40.800 0.135 0.000 0.933 416 D HN 0.251 nan 8.370 nan 0.000 0.513 417 V N 1.105 121.117 119.914 0.164 0.000 2.530 417 V HA 0.086 4.150 4.120 -0.093 0.000 0.282 417 V C 1.478 177.625 176.094 0.088 0.000 1.048 417 V CA 0.148 62.543 62.300 0.158 0.000 0.997 417 V CB 1.703 33.662 31.823 0.228 0.000 0.987 417 V HN 0.004 nan 8.190 nan 0.000 0.477 418 S N 4.408 120.148 115.700 0.067 0.000 2.398 418 S HA 0.298 4.713 4.470 -0.093 0.000 0.220 418 S C 0.459 175.074 174.600 0.025 0.000 1.046 418 S CA 0.915 59.139 58.200 0.039 0.000 0.953 418 S CB 0.094 63.313 63.200 0.031 0.000 0.856 418 S HN 0.785 nan 8.310 nan 0.000 0.506 419 M N -1.096 118.520 119.600 0.027 0.000 3.419 419 M HA 0.620 5.045 4.480 -0.093 0.000 0.287 419 M C -1.954 174.359 176.300 0.022 0.000 1.333 419 M CA -0.992 54.317 55.300 0.015 0.000 0.843 419 M CB 1.988 34.590 32.600 0.004 0.000 1.686 419 M HN -0.192 nan 8.290 nan 0.000 0.491 420 V N 1.260 121.184 119.914 0.015 0.000 2.823 420 V HA 0.665 4.729 4.120 -0.093 0.000 0.312 420 V C -1.182 174.923 176.094 0.019 0.000 1.072 420 V CA -0.613 61.700 62.300 0.022 0.000 0.937 420 V CB 2.214 34.065 31.823 0.046 0.000 1.013 420 V HN 0.853 nan 8.190 nan 0.000 0.430 421 N N 2.918 121.632 118.700 0.024 0.000 2.249 421 N HA 0.622 5.307 4.740 -0.093 0.000 0.296 421 N C -1.440 174.108 175.510 0.064 0.000 1.051 421 N CA -0.496 52.572 53.050 0.030 0.000 0.815 421 N CB 2.349 40.845 38.487 0.015 0.000 1.487 421 N HN 0.448 nan 8.380 nan 0.000 0.475 422 I N 1.295 121.905 120.570 0.067 0.000 2.436 422 I HA 0.417 4.531 4.170 -0.093 0.000 0.289 422 I C 0.111 176.281 176.117 0.089 0.000 1.010 422 I CA -0.640 60.731 61.300 0.117 0.000 1.098 422 I CB 1.091 39.114 38.000 0.039 0.000 1.266 422 I HN 0.472 nan 8.210 nan 0.000 0.434 423 S N 3.923 119.702 115.700 0.132 0.000 2.569 423 S HA 0.900 5.315 4.470 -0.093 0.000 0.280 423 S C 0.084 174.761 174.600 0.128 0.000 1.111 423 S CA -0.843 57.411 58.200 0.090 0.000 0.887 423 S CB 2.177 65.408 63.200 0.053 0.000 1.095 423 S HN 0.829 nan 8.310 nan 0.000 0.476 434 T N -1.478 113.148 114.554 0.120 0.000 2.901 434 T HA 0.718 5.012 4.350 -0.093 0.000 0.293 434 T C -0.493 174.331 174.700 0.206 0.000 1.084 434 T CA -0.593 61.576 62.100 0.114 0.000 1.008 434 T CB 1.800 70.667 68.868 -0.002 0.000 1.170 434 T HN 0.192 nan 8.240 nan 0.000 0.509 435 F N -1.023 118.943 119.950 0.026 0.000 2.664 435 F HA 0.882 5.355 4.527 -0.091 0.000 0.317 435 F C -1.645 174.170 175.800 0.026 0.000 1.108 435 F CA -1.182 56.831 58.000 0.023 0.000 0.957 435 F CB 1.071 40.087 39.000 0.025 0.000 1.365 435 F HN 0.399 nan 8.300 nan 0.000 0.475 436 D N 1.528 122.001 120.400 0.122 0.000 2.350 436 D HA 0.436 5.020 4.640 -0.093 0.000 0.245 436 D C -1.351 175.030 176.300 0.135 0.000 1.036 436 D CA -0.189 53.822 54.000 0.019 0.000 0.848 436 D CB 2.573 43.381 40.800 0.014 0.000 1.307 436 D HN 0.779 nan 8.370 nan 0.000 0.469 437 L N 1.750 123.019 121.223 0.077 0.000 2.295 437 L HA 0.314 4.599 4.340 -0.093 0.000 0.281 437 L C -0.328 176.562 176.870 0.033 0.000 1.018 437 L CA -0.505 54.404 54.840 0.114 0.000 0.841 437 L CB 0.729 42.869 42.059 0.135 0.000 1.218 437 L HN 0.327 nan 8.230 nan 0.000 0.424 438 E N 4.614 124.817 120.200 0.004 0.000 2.081 438 E HA 0.256 4.551 4.350 -0.093 0.000 0.281 438 E C -1.361 175.205 176.600 -0.056 0.000 0.986 438 E CA -0.639 55.731 56.400 -0.049 0.000 0.796 438 E CB 1.391 31.072 29.700 -0.031 0.000 1.085 438 E HN 0.424 nan 8.360 nan 0.000 0.398 439 V N 5.934 125.785 119.914 -0.104 0.000 2.348 439 V HA 0.109 4.174 4.120 -0.093 0.000 0.270 439 V C 0.016 176.090 176.094 -0.033 0.000 1.037 439 V CA -0.648 61.603 62.300 -0.082 0.000 0.872 439 V CB 1.249 32.980 31.823 -0.152 0.000 1.002 439 V HN 0.507 nan 8.190 nan 0.000 0.464 440 V N 7.278 127.193 119.914 0.001 0.000 2.427 440 V HA 0.211 4.276 4.120 -0.093 0.000 0.268 440 V C 0.359 176.474 176.094 0.035 0.000 1.046 440 V CA -0.316 61.989 62.300 0.009 0.000 0.970 440 V CB 0.981 32.808 31.823 0.008 0.000 1.001 440 V HN 0.548 nan 8.190 nan 0.000 0.476 441 L N 6.043 127.286 121.223 0.033 0.000 2.472 441 L HA 0.377 4.661 4.340 -0.093 0.000 0.260 441 L C 0.938 177.835 176.870 0.045 0.000 1.209 441 L CA 0.542 55.414 54.840 0.053 0.000 0.817 441 L CB 0.229 42.316 42.059 0.047 0.000 1.106 441 L HN 0.566 nan 8.230 nan 0.000 0.479 442 R N -0.050 120.482 120.500 0.053 0.000 2.549 442 R HA 0.380 4.665 4.340 -0.093 0.000 0.259 442 R C 0.480 176.801 176.300 0.035 0.000 1.095 442 R CA -0.232 55.893 56.100 0.042 0.000 1.148 442 R CB 0.937 31.265 30.300 0.048 0.000 1.181 442 R HN 0.662 nan 8.270 nan 0.000 0.571 443 S N 1.332 117.049 115.700 0.028 0.000 3.561 443 S HA -0.146 4.269 4.470 -0.093 0.000 0.318 443 S C -0.354 174.257 174.600 0.019 0.000 1.181 443 S CA 0.927 59.140 58.200 0.023 0.000 0.916 443 S CB -1.242 61.973 63.200 0.025 0.000 0.966 443 S HN 0.881 nan 8.310 nan 0.000 0.550 444 N N -0.640 118.070 118.700 0.017 0.000 2.725 444 N HA -0.192 4.493 4.740 -0.093 0.000 0.251 444 N C 0.436 175.954 175.510 0.013 0.000 1.031 444 N CA 1.126 54.183 53.050 0.012 0.000 0.720 444 N CB -0.669 37.823 38.487 0.008 0.000 0.930 444 N HN 0.679 nan 8.380 nan 0.000 0.543 445 R N 0.262 120.774 120.500 0.019 0.000 2.334 445 R HA 0.214 4.498 4.340 -0.093 0.000 0.220 445 R C 1.517 177.826 176.300 0.016 0.000 0.917 445 R CA 0.599 56.712 56.100 0.021 0.000 1.073 445 R CB 0.213 30.531 30.300 0.031 0.000 1.056 445 R HN 0.533 nan 8.270 nan 0.000 0.506 446 G N 0.344 109.150 108.800 0.009 0.000 2.615 446 G HA2 -0.254 3.650 3.960 -0.093 0.000 0.218 446 G HA3 -0.254 3.650 3.960 -0.093 0.000 0.218 446 G C -0.620 174.278 174.900 -0.003 0.000 1.339 446 G CA -0.388 44.712 45.100 0.000 0.000 0.884 446 G HN 0.316 nan 8.290 nan 0.000 0.559 447 S N -1.957 113.733 115.700 -0.017 0.000 2.599 447 S HA 0.837 5.251 4.470 -0.093 0.000 0.287 447 S C -0.613 173.951 174.600 -0.060 0.000 1.105 447 S CA 0.155 58.334 58.200 -0.035 0.000 0.899 447 S CB 2.302 65.478 63.200 -0.040 0.000 1.100 447 S HN 1.328 nan 8.310 nan 0.000 0.482 448 T N 2.316 116.799 114.554 -0.118 0.000 2.770 448 T HA 0.590 4.884 4.350 -0.093 0.000 0.283 448 T C -0.718 173.763 174.700 -0.365 0.000 0.988 448 T CA -0.380 61.581 62.100 -0.233 0.000 0.957 448 T CB 1.279 69.906 68.868 -0.400 0.000 0.930 448 T HN 0.687 nan 8.240 nan 0.000 0.443 449 T N 4.037 118.387 114.554 -0.340 0.000 2.758 449 T HA 0.480 4.774 4.350 -0.093 0.000 0.285 449 T C -0.552 173.871 174.700 -0.461 0.000 0.981 449 T CA -0.439 61.471 62.100 -0.315 0.000 0.965 449 T CB 0.054 68.819 68.868 -0.172 0.000 0.927 449 T HN 0.330 nan 8.240 nan 0.000 0.448 450 F N 2.592 122.479 119.950 -0.106 0.000 2.371 450 F HA 0.601 5.071 4.527 -0.094 0.000 0.363 450 F C 0.787 176.508 175.800 -0.132 0.000 1.122 450 F CA -0.939 56.987 58.000 -0.122 0.000 1.129 450 F CB 0.562 39.476 39.000 -0.143 0.000 1.173 450 F HN 0.599 nan 8.300 nan 0.000 0.489 451 A N 2.916 125.740 122.820 0.007 0.000 2.279 451 A HA 0.508 4.772 4.320 -0.093 0.000 0.303 451 A C 0.275 177.806 177.584 -0.089 0.000 1.108 451 A CA -0.835 51.166 52.037 -0.061 0.000 0.830 451 A CB 0.040 18.997 19.000 -0.072 0.000 1.106 451 A HN 0.937 nan 8.150 nan 0.000 0.493 452 N N -0.953 117.666 118.700 -0.134 0.000 2.708 452 N HA -0.150 4.535 4.740 -0.093 0.000 0.255 452 N C -0.940 174.445 175.510 -0.208 0.000 1.046 452 N CA 0.456 53.421 53.050 -0.141 0.000 0.715 452 N CB -1.335 37.106 38.487 -0.077 0.000 0.895 452 N HN 0.614 nan 8.380 nan 0.000 0.545 453 I N 0.183 120.494 120.570 -0.433 0.000 2.396 453 I HA 0.135 4.250 4.170 -0.093 0.000 0.292 453 I C 1.038 176.961 176.117 -0.324 0.000 0.999 453 I CA -0.463 60.544 61.300 -0.489 0.000 1.310 453 I CB 1.511 38.977 38.000 -0.890 0.000 1.404 453 I HN 0.199 nan 8.210 nan 0.000 0.496 454 S N 5.320 120.989 115.700 -0.052 0.000 2.575 454 S HA -0.076 4.339 4.470 -0.093 0.000 0.295 454 S C 1.362 176.164 174.600 0.338 0.000 1.267 454 S CA -0.033 58.236 58.200 0.114 0.000 1.074 454 S CB 0.272 63.550 63.200 0.131 0.000 0.829 454 S HN 0.752 nan 8.310 nan 0.000 0.497 455 K N 3.922 124.545 120.400 0.372 0.000 2.152 455 K HA -0.191 4.074 4.320 -0.093 0.000 0.206 455 K C 1.621 178.353 176.600 0.220 0.000 1.048 455 K CA 2.005 58.532 56.287 0.401 0.000 0.933 455 K CB -0.162 32.470 32.500 0.220 0.000 0.721 455 K HN 0.840 nan 8.250 nan 0.000 0.447 456 E N 0.564 120.874 120.200 0.183 0.000 2.086 456 E HA -0.263 4.031 4.350 -0.093 0.000 0.205 456 E C 1.848 178.510 176.600 0.104 0.000 1.027 456 E CA 1.931 58.401 56.400 0.116 0.000 0.830 456 E CB -0.165 29.615 29.700 0.135 0.000 0.751 456 E HN 0.347 nan 8.360 nan 0.000 0.456 457 E N 0.364 120.684 120.200 0.199 0.000 2.409 457 E HA -0.190 4.105 4.350 -0.093 0.000 0.198 457 E C 1.804 178.543 176.600 0.231 0.000 1.024 457 E CA 0.753 57.286 56.400 0.220 0.000 0.861 457 E CB -0.043 29.827 29.700 0.283 0.000 0.788 457 E HN 0.225 nan 8.360 nan 0.000 0.521 458 Q N 0.477 120.345 119.800 0.114 0.000 2.133 458 Q HA -0.292 3.992 4.340 -0.093 0.000 0.208 458 Q C 2.092 178.011 176.000 -0.135 0.000 0.991 458 Q CA 1.934 57.542 55.803 -0.324 0.000 0.867 458 Q CB -0.117 28.203 28.738 -0.697 0.000 0.911 458 Q HN 0.260 nan 8.270 nan 0.000 0.417 459 Q N -0.243 119.524 119.800 -0.056 0.000 1.965 459 Q HA -0.117 4.167 4.340 -0.093 0.000 0.200 459 Q C 2.262 178.287 176.000 0.043 0.000 0.981 459 Q CA 1.777 57.567 55.803 -0.022 0.000 0.834 459 Q CB -0.267 28.457 28.738 -0.022 0.000 0.900 459 Q HN 0.555 nan 8.270 nan 0.000 0.426 460 L N 0.736 122.001 121.223 0.071 0.000 2.079 460 L HA -0.241 4.044 4.340 -0.093 0.000 0.210 460 L C 2.573 179.610 176.870 0.278 0.000 1.081 460 L CA 0.584 55.502 54.840 0.130 0.000 0.752 460 L CB -0.543 41.554 42.059 0.063 0.000 0.896 460 L HN 0.254 nan 8.230 nan 0.000 0.433 461 L N 0.006 121.408 121.223 0.298 0.000 2.017 461 L HA -0.198 4.086 4.340 -0.093 0.000 0.208 461 L C 2.397 179.415 176.870 0.247 0.000 1.073 461 L CA 1.739 56.773 54.840 0.323 0.000 0.745 461 L CB -0.556 41.683 42.059 0.300 0.000 0.894 461 L HN 0.199 nan 8.230 nan 0.000 0.432 462 E N -1.000 119.285 120.200 0.142 0.000 2.021 462 E HA -0.346 3.948 4.350 -0.093 0.000 0.200 462 E C 2.164 178.819 176.600 0.091 0.000 1.015 462 E CA 1.755 58.202 56.400 0.078 0.000 0.824 462 E CB -0.168 29.538 29.700 0.010 0.000 0.762 462 E HN 0.431 nan 8.360 nan 0.000 0.454 463 Q N -0.079 119.784 119.800 0.104 0.000 2.103 463 Q HA -0.236 4.049 4.340 -0.093 0.000 0.213 463 Q C 1.826 177.916 176.000 0.151 0.000 1.008 463 Q CA 2.045 57.912 55.803 0.108 0.000 0.879 463 Q CB -0.516 28.294 28.738 0.120 0.000 0.946 463 Q HN 0.376 nan 8.270 nan 0.000 0.413 464 F N -0.372 119.629 119.950 0.084 0.000 2.060 464 F HA -0.173 4.298 4.527 -0.094 0.000 0.295 464 F C 1.693 177.503 175.800 0.017 0.000 1.120 464 F CA 1.227 59.286 58.000 0.097 0.000 1.205 464 F CB -0.119 39.008 39.000 0.211 0.000 0.986 464 F HN 0.042 nan 8.300 nan 0.000 0.470 465 L N 0.706 121.874 121.223 -0.093 0.000 2.042 465 L HA -0.268 4.016 4.340 -0.093 0.000 0.210 465 L C 2.468 179.154 176.870 -0.308 0.000 1.076 465 L CA 1.924 56.579 54.840 -0.307 0.000 0.749 465 L CB -0.942 41.069 42.059 -0.080 0.000 0.893 465 L HN 0.215 nan 8.230 nan 0.000 0.432 466 K N 0.708 121.014 120.400 -0.156 0.000 2.147 466 K HA -0.166 4.098 4.320 -0.093 0.000 0.205 466 K C 2.028 178.538 176.600 -0.149 0.000 1.049 466 K CA 1.933 58.143 56.287 -0.127 0.000 0.936 466 K CB -0.866 31.598 32.500 -0.061 0.000 0.722 466 K HN 0.260 nan 8.250 nan 0.000 0.446 467 S N -0.178 115.422 115.700 -0.167 0.000 2.447 467 S HA -0.026 4.388 4.470 -0.093 0.000 0.233 467 S C 1.278 175.761 174.600 -0.195 0.000 1.006 467 S CA 0.432 58.548 58.200 -0.141 0.000 0.957 467 S CB -0.207 62.943 63.200 -0.084 0.000 0.773 467 S HN 0.269 nan 8.310 nan 0.000 0.507 468 K N 1.217 121.424 120.400 -0.322 0.000 2.397 468 K HA 0.256 4.520 4.320 -0.093 0.000 0.202 468 K C -0.058 176.404 176.600 -0.231 0.000 1.022 468 K CA -0.022 56.088 56.287 -0.295 0.000 1.141 468 K CB -0.092 32.133 32.500 -0.457 0.000 0.857 468 K HN 0.402 nan 8.250 nan 0.000 0.514 469 N N 0.099 118.686 118.700 -0.187 0.000 2.979 469 N HA -0.157 4.527 4.740 -0.093 0.000 0.234 469 N C -0.246 175.185 175.510 -0.130 0.000 0.938 469 N CA 0.607 53.583 53.050 -0.124 0.000 0.961 469 N CB -1.609 36.832 38.487 -0.078 0.000 1.089 469 N HN 0.214 nan 8.380 nan 0.000 0.576 470 L N 0.458 121.563 121.223 -0.198 0.000 2.421 470 L HA 0.401 4.686 4.340 -0.093 0.000 0.263 470 L C 1.339 178.149 176.870 -0.100 0.000 1.122 470 L CA -0.651 54.094 54.840 -0.158 0.000 0.804 470 L CB 0.717 42.633 42.059 -0.238 0.000 1.150 470 L HN -0.075 nan 8.230 nan 0.000 0.457 471 R N 1.441 121.906 120.500 -0.058 0.000 2.298 471 R HA 0.338 4.623 4.340 -0.093 0.000 0.310 471 R C -1.314 174.968 176.300 -0.031 0.000 1.068 471 R CA -0.272 55.805 56.100 -0.038 0.000 0.957 471 R CB 0.924 31.211 30.300 -0.022 0.000 1.003 471 R HN 0.411 nan 8.270 nan 0.000 0.454 472 V N 5.522 125.419 119.914 -0.028 0.000 2.350 472 V HA 0.228 4.292 4.120 -0.093 0.000 0.285 472 V C 0.007 176.095 176.094 -0.010 0.000 1.014 472 V CA -0.846 61.447 62.300 -0.013 0.000 0.831 472 V CB 1.303 33.118 31.823 -0.012 0.000 1.000 472 V HN 0.558 nan 8.190 nan 0.000 0.433 473 K N 5.086 125.484 120.400 -0.003 0.000 2.156 473 K HA 0.700 4.964 4.320 -0.093 0.000 0.254 473 K C -0.430 176.169 176.600 -0.001 0.000 0.950 473 K CA -0.249 56.035 56.287 -0.005 0.000 0.849 473 K CB 1.573 34.071 32.500 -0.003 0.000 1.100 473 K HN 0.862 nan 8.250 nan 0.000 0.434 474 N N 0.000 118.696 118.700 -0.007 0.000 1.763 474 N HA 0.000 4.684 4.740 -0.093 0.000 0.220 474 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 474 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 474 N HN 0.000 nan 8.380 nan 0.000 0.667