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 3omm_1_A DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKKLPS DATA SEQUENCE GHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVNDHKFT PLLCEIWDVQ 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 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.277 176.300 -0.038 0.000 1.140 247 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 247 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 248 E N 2.465 122.649 120.200 -0.027 0.000 2.373 248 E HA 0.349 4.697 4.350 -0.004 0.000 0.263 248 E C -0.501 176.081 176.600 -0.031 0.000 1.073 248 E CA -0.088 56.298 56.400 -0.023 0.000 0.894 248 E CB 0.664 30.359 29.700 -0.010 0.000 1.008 248 E HN 0.334 nan 8.360 nan 0.000 0.420 249 L N 2.941 124.143 121.223 -0.035 0.000 2.601 249 L HA -0.028 4.309 4.340 -0.004 0.000 0.277 249 L C 1.008 177.857 176.870 -0.035 0.000 1.219 249 L CA 0.200 55.013 54.840 -0.045 0.000 0.915 249 L CB -0.442 41.584 42.059 -0.054 0.000 1.160 249 L HN 0.754 nan 8.230 nan 0.000 0.494 250 T N 1.318 115.850 114.554 -0.037 0.000 2.667 250 T HA 0.150 4.497 4.350 -0.004 0.000 0.305 250 T C -1.609 173.074 174.700 -0.028 0.000 1.022 250 T CA -1.283 60.800 62.100 -0.028 0.000 0.995 250 T CB 0.777 69.627 68.868 -0.029 0.000 1.026 250 T HN 0.428 nan 8.240 nan 0.000 0.527 251 P HA 0.065 nan 4.420 nan 0.000 0.220 251 P C 0.874 178.161 177.300 -0.022 0.000 1.152 251 P CA 0.800 63.894 63.100 -0.011 0.000 0.812 251 P CB -0.040 31.659 31.700 -0.002 0.000 0.792 252 D N -0.398 119.986 120.400 -0.027 0.000 2.117 252 D HA -0.133 4.504 4.640 -0.004 0.000 0.198 252 D C 2.173 178.447 176.300 -0.044 0.000 0.982 252 D CA 1.109 55.090 54.000 -0.033 0.000 0.828 252 D CB -0.470 40.311 40.800 -0.031 0.000 0.967 252 D HN 0.252 nan 8.370 nan 0.000 0.464 253 Q N -0.125 119.645 119.800 -0.050 0.000 2.119 253 Q HA -0.081 4.257 4.340 -0.004 0.000 0.201 253 Q C 2.135 178.071 176.000 -0.108 0.000 0.972 253 Q CA 0.782 56.546 55.803 -0.064 0.000 0.847 253 Q CB 0.002 28.703 28.738 -0.061 0.000 0.903 253 Q HN 0.409 nan 8.270 nan 0.000 0.433 254 Q N -0.460 119.262 119.800 -0.130 0.000 2.172 254 Q HA -0.096 4.242 4.340 -0.004 0.000 0.200 254 Q C 1.913 177.709 176.000 -0.341 0.000 0.964 254 Q CA 1.371 57.010 55.803 -0.274 0.000 0.855 254 Q CB 0.159 28.807 28.738 -0.150 0.000 0.918 254 Q HN 0.332 nan 8.270 nan 0.000 0.444 255 T N 1.410 115.905 114.554 -0.099 0.000 2.770 255 T HA -0.117 4.230 4.350 -0.004 0.000 0.263 255 T C 1.736 176.455 174.700 0.032 0.000 1.039 255 T CA 0.765 62.870 62.100 0.009 0.000 1.142 255 T CB -0.219 68.651 68.868 0.004 0.000 0.868 255 T HN 0.107 nan 8.240 nan 0.000 0.435 256 L N 1.501 122.719 121.223 -0.007 0.000 1.989 256 L HA -0.014 4.324 4.340 -0.004 0.000 0.211 256 L C 2.224 179.150 176.870 0.094 0.000 1.071 256 L CA 1.609 56.478 54.840 0.048 0.000 0.749 256 L CB -1.112 40.953 42.059 0.010 0.000 0.890 256 L HN 0.206 nan 8.230 nan 0.000 0.431 257 L N -0.506 120.707 121.223 -0.017 0.000 1.990 257 L HA -0.284 4.053 4.340 -0.004 0.000 0.213 257 L C 2.452 179.371 176.870 0.081 0.000 1.072 257 L CA 2.266 57.096 54.840 -0.017 0.000 0.755 257 L CB -1.044 40.940 42.059 -0.125 0.000 0.889 257 L HN 0.521 nan 8.230 nan 0.000 0.432 258 H N -2.286 116.860 119.070 0.126 0.000 2.387 258 H HA -0.192 4.361 4.556 -0.005 0.000 0.299 258 H C 1.926 177.353 175.328 0.164 0.000 1.090 258 H CA 1.500 57.624 56.048 0.127 0.000 1.332 258 H CB -0.217 29.611 29.762 0.111 0.000 1.386 258 H HN 0.450 nan 8.280 nan 0.000 0.516 259 F N 1.183 121.224 119.950 0.152 0.000 2.146 259 F HA -0.178 4.346 4.527 -0.004 0.000 0.298 259 F C 1.976 177.842 175.800 0.111 0.000 1.096 259 F CA 0.850 58.912 58.000 0.103 0.000 1.275 259 F CB -0.094 38.938 39.000 0.054 0.000 1.008 259 F HN 0.033 nan 8.300 nan 0.000 0.480 260 I N -0.109 120.551 120.570 0.150 0.000 2.252 260 I HA -0.277 3.890 4.170 -0.004 0.000 0.245 260 I C 2.319 178.555 176.117 0.198 0.000 1.102 260 I CA 1.123 62.502 61.300 0.131 0.000 1.385 260 I CB -1.228 36.882 38.000 0.182 0.000 1.064 260 I HN 0.223 nan 8.210 nan 0.000 0.414 261 M N 0.427 120.131 119.600 0.173 0.000 2.108 261 M HA -0.201 4.276 4.480 -0.004 0.000 0.261 261 M C 1.895 178.290 176.300 0.158 0.000 1.066 261 M CA 1.626 57.038 55.300 0.187 0.000 1.107 261 M CB -1.252 31.457 32.600 0.182 0.000 1.356 261 M HN 0.191 nan 8.290 nan 0.000 0.406 262 D N -0.000 120.445 120.400 0.075 0.000 2.097 262 D HA -0.085 4.553 4.640 -0.004 0.000 0.195 262 D C 2.087 178.382 176.300 -0.009 0.000 0.989 262 D CA 1.575 55.581 54.000 0.011 0.000 0.827 262 D CB -0.203 40.572 40.800 -0.041 0.000 0.966 262 D HN 0.272 nan 8.370 nan 0.000 0.456 263 S N -0.059 115.604 115.700 -0.061 0.000 2.368 263 S HA -0.191 4.277 4.470 -0.004 0.000 0.225 263 S C 1.945 176.695 174.600 0.250 0.000 1.030 263 S CA 0.633 58.851 58.200 0.029 0.000 0.999 263 S CB -0.562 62.574 63.200 -0.107 0.000 0.844 263 S HN 0.304 nan 8.310 nan 0.000 0.459 264 Y N 3.028 123.438 120.300 0.183 0.000 2.224 264 Y HA -0.071 4.479 4.550 -0.001 0.000 0.289 264 Y C 1.944 177.804 175.900 -0.067 0.000 1.146 264 Y CA 1.088 59.162 58.100 -0.044 0.000 1.182 264 Y CB -0.428 38.009 38.460 -0.038 0.000 0.983 264 Y HN 0.166 nan 8.280 nan 0.000 0.524 265 N N 0.194 118.926 118.700 0.054 0.000 2.520 265 N HA -0.111 4.626 4.740 -0.004 0.000 0.185 265 N C 0.886 176.347 175.510 -0.081 0.000 1.068 265 N CA 0.756 53.797 53.050 -0.015 0.000 0.911 265 N CB -0.136 38.373 38.487 0.038 0.000 0.961 265 N HN 0.256 nan 8.380 nan 0.000 0.446 266 K N 1.026 121.371 120.400 -0.091 0.000 2.591 266 K HA 0.066 4.383 4.320 -0.004 0.000 0.197 266 K C 0.361 176.874 176.600 -0.145 0.000 1.026 266 K CA 0.170 56.401 56.287 -0.093 0.000 1.127 266 K CB -0.100 32.362 32.500 -0.063 0.000 0.871 266 K HN 0.425 nan 8.250 nan 0.000 0.507 267 Q N 0.497 120.169 119.800 -0.214 0.000 2.214 267 Q HA 0.235 4.573 4.340 -0.004 0.000 0.251 267 Q C -0.158 175.739 176.000 -0.171 0.000 0.936 267 Q CA -0.726 54.927 55.803 -0.250 0.000 0.894 267 Q CB 1.419 29.905 28.738 -0.420 0.000 1.252 267 Q HN 0.034 nan 8.270 nan 0.000 0.448 268 R N 1.566 121.980 120.500 -0.143 0.000 2.537 268 R HA -0.006 4.331 4.340 -0.004 0.000 0.281 268 R C -0.135 176.107 176.300 -0.097 0.000 0.988 268 R CA 0.260 56.300 56.100 -0.100 0.000 1.077 268 R CB 0.235 30.486 30.300 -0.081 0.000 0.932 268 R HN 0.455 nan 8.270 nan 0.000 0.409 269 M N 5.682 125.238 119.600 -0.073 0.000 2.269 269 M HA 0.020 4.497 4.480 -0.004 0.000 0.350 269 M C -1.350 174.917 176.300 -0.055 0.000 1.429 269 M CA -1.880 53.383 55.300 -0.060 0.000 1.063 269 M CB 0.056 32.630 32.600 -0.042 0.000 1.841 269 M HN 0.271 nan 8.290 nan 0.000 0.455 270 P HA -0.233 nan 4.420 nan 0.000 0.216 270 P C 1.389 178.670 177.300 -0.031 0.000 1.157 270 P CA 1.398 64.466 63.100 -0.054 0.000 0.880 270 P CB -0.026 31.638 31.700 -0.060 0.000 0.791 271 Q N -0.034 119.751 119.800 -0.025 0.000 2.173 271 Q HA -0.276 4.062 4.340 -0.004 0.000 0.208 271 Q C 2.245 178.245 176.000 -0.000 0.000 0.989 271 Q CA 1.888 57.685 55.803 -0.010 0.000 0.872 271 Q CB -0.482 28.248 28.738 -0.013 0.000 0.909 271 Q HN 0.276 nan 8.270 nan 0.000 0.420 272 E N -0.339 119.855 120.200 -0.010 0.000 2.058 272 E HA -0.225 4.122 4.350 -0.004 0.000 0.194 272 E C 1.787 178.390 176.600 0.005 0.000 0.997 272 E CA 1.535 57.932 56.400 -0.006 0.000 0.801 272 E CB -0.103 29.584 29.700 -0.021 0.000 0.746 272 E HN 0.477 nan 8.360 nan 0.000 0.450 273 I N 0.732 121.301 120.570 -0.003 0.000 2.113 273 I HA -0.277 3.891 4.170 -0.004 0.000 0.238 273 I C 2.829 178.971 176.117 0.043 0.000 1.070 273 I CA 1.939 63.244 61.300 0.008 0.000 1.332 273 I CB -0.642 37.352 38.000 -0.011 0.000 1.044 273 I HN 0.258 nan 8.210 nan 0.000 0.402 274 T N -1.818 112.760 114.554 0.042 0.000 2.904 274 T HA -0.084 4.264 4.350 -0.004 0.000 0.267 274 T C 1.847 176.595 174.700 0.079 0.000 1.059 274 T CA 1.164 63.303 62.100 0.066 0.000 1.137 274 T CB -0.500 68.397 68.868 0.049 0.000 0.879 274 T HN 0.146 nan 8.240 nan 0.000 0.467 275 N N 1.709 120.447 118.700 0.064 0.000 2.104 275 N HA -0.066 4.671 4.740 -0.004 0.000 0.190 275 N C 1.742 177.307 175.510 0.091 0.000 1.024 275 N CA 1.444 54.536 53.050 0.070 0.000 0.853 275 N CB -0.359 38.157 38.487 0.049 0.000 1.008 275 N HN 0.648 nan 8.380 nan 0.000 0.424 276 K N 0.740 121.204 120.400 0.106 0.000 2.025 276 K HA -0.019 4.298 4.320 -0.004 0.000 0.207 276 K C 1.978 178.743 176.600 0.275 0.000 1.049 276 K CA 0.949 57.340 56.287 0.174 0.000 0.933 276 K CB -0.170 32.407 32.500 0.127 0.000 0.714 276 K HN 0.082 nan 8.250 nan 0.000 0.438 277 I N 1.222 121.926 120.570 0.223 0.000 2.226 277 I HA -0.277 3.890 4.170 -0.004 0.000 0.245 277 I C 2.194 178.400 176.117 0.149 0.000 1.100 277 I CA 1.026 62.476 61.300 0.250 0.000 1.374 277 I CB -0.109 38.014 38.000 0.206 0.000 1.057 277 I HN 0.174 nan 8.210 nan 0.000 0.413 278 L N 0.419 121.701 121.223 0.098 0.000 2.072 278 L HA -0.171 4.166 4.340 -0.004 0.000 0.205 278 L C 2.604 179.466 176.870 -0.013 0.000 1.079 278 L CA 1.019 55.877 54.840 0.031 0.000 0.752 278 L CB -0.619 41.465 42.059 0.042 0.000 0.906 278 L HN 0.187 nan 8.230 nan 0.000 0.436 279 K N 1.139 121.548 120.400 0.016 0.000 2.071 279 K HA -0.221 4.097 4.320 -0.004 0.000 0.217 279 K C 0.405 176.944 176.600 -0.102 0.000 1.054 279 K CA 2.077 58.356 56.287 -0.013 0.000 0.937 279 K CB 0.075 32.600 32.500 0.041 0.000 0.719 279 K HN 0.583 nan 8.250 nan 0.000 0.454 280 E N -1.824 118.239 120.200 -0.227 0.000 2.423 280 E HA 0.480 4.828 4.350 -0.004 0.000 0.280 280 E C -1.840 174.407 176.600 -0.587 0.000 1.030 280 E CA -0.884 55.289 56.400 -0.377 0.000 0.812 280 E CB 1.192 30.642 29.700 -0.417 0.000 1.313 280 E HN 0.145 nan 8.360 nan 0.000 0.456 281 A N 1.581 124.148 122.820 -0.421 0.000 2.366 281 A HA 0.579 4.896 4.320 -0.004 0.000 0.272 281 A C -1.126 176.211 177.584 -0.411 0.000 1.135 281 A CA -0.331 51.522 52.037 -0.306 0.000 0.804 281 A CB -0.289 18.638 19.000 -0.121 0.000 1.064 281 A HN 0.395 nan 8.150 nan 0.000 0.499 282 F N 0.912 120.898 119.950 0.061 0.000 2.497 282 F HA 0.518 5.043 4.527 -0.003 0.000 0.331 282 F C 1.248 177.096 175.800 0.080 0.000 1.060 282 F CA -0.263 57.776 58.000 0.065 0.000 0.989 282 F CB 1.600 40.645 39.000 0.074 0.000 1.245 282 F HN 0.656 nan 8.300 nan 0.000 0.486 283 S N 0.499 116.368 115.700 0.282 0.000 2.608 283 S HA 0.442 4.910 4.470 -0.004 0.000 0.261 283 S C 1.072 175.816 174.600 0.240 0.000 1.314 283 S CA -0.280 58.035 58.200 0.193 0.000 0.992 283 S CB 1.058 64.343 63.200 0.142 0.000 0.935 283 S HN 0.840 nan 8.310 nan 0.000 0.564 284 A N 0.593 123.543 122.820 0.217 0.000 1.978 284 A HA -0.098 4.219 4.320 -0.004 0.000 0.220 284 A C 1.988 179.802 177.584 0.384 0.000 1.170 284 A CA 1.833 54.070 52.037 0.332 0.000 0.636 284 A CB -1.053 18.076 19.000 0.214 0.000 0.810 284 A HN 0.890 nan 8.150 nan 0.000 0.448 285 E N 0.001 120.323 120.200 0.203 0.000 2.047 285 E HA -0.122 4.226 4.350 -0.004 0.000 0.191 285 E C 1.987 178.651 176.600 0.107 0.000 0.987 285 E CA 1.466 57.938 56.400 0.120 0.000 0.799 285 E CB -0.209 29.519 29.700 0.047 0.000 0.752 285 E HN 0.756 nan 8.360 nan 0.000 0.449 286 E N 0.295 120.558 120.200 0.104 0.000 2.106 286 E HA -0.114 4.234 4.350 -0.004 0.000 0.192 286 E C 1.723 178.291 176.600 -0.053 0.000 0.984 286 E CA 0.698 57.102 56.400 0.007 0.000 0.806 286 E CB -0.038 29.692 29.700 0.049 0.000 0.750 286 E HN 0.183 nan 8.360 nan 0.000 0.458 287 N N 0.548 119.315 118.700 0.112 0.000 2.142 287 N HA -0.138 4.600 4.740 -0.004 0.000 0.186 287 N C 1.600 177.097 175.510 -0.021 0.000 1.023 287 N CA 0.732 53.870 53.050 0.147 0.000 0.852 287 N CB -0.330 38.414 38.487 0.430 0.000 0.998 287 N HN 0.108 nan 8.380 nan 0.000 0.424 288 F N 1.488 121.304 119.950 -0.223 0.000 2.126 288 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 288 F C 2.119 177.636 175.800 -0.473 0.000 1.096 288 F CA 0.768 58.361 58.000 -0.678 0.000 1.255 288 F CB -0.306 38.311 39.000 -0.638 0.000 0.997 288 F HN -0.049 nan 8.300 nan 0.000 0.479 289 L N 0.217 121.273 121.223 -0.278 0.000 2.056 289 L HA -0.121 4.216 4.340 -0.004 0.000 0.207 289 L C 2.157 178.828 176.870 -0.332 0.000 1.078 289 L CA 1.659 56.317 54.840 -0.303 0.000 0.749 289 L CB -0.658 41.301 42.059 -0.166 0.000 0.901 289 L HN 0.197 nan 8.230 nan 0.000 0.433 290 I N -1.250 119.141 120.570 -0.298 0.000 2.179 290 I HA -0.286 3.881 4.170 -0.004 0.000 0.242 290 I C 2.344 178.285 176.117 -0.294 0.000 1.088 290 I CA 1.135 62.274 61.300 -0.269 0.000 1.357 290 I CB -0.429 37.419 38.000 -0.254 0.000 1.051 290 I HN 0.314 nan 8.210 nan 0.000 0.409 291 L N 0.850 121.839 121.223 -0.391 0.000 2.012 291 L HA -0.238 4.099 4.340 -0.004 0.000 0.210 291 L C 2.734 179.306 176.870 -0.496 0.000 1.073 291 L CA 2.698 57.260 54.840 -0.463 0.000 0.748 291 L CB -1.137 40.502 42.059 -0.700 0.000 0.891 291 L HN 0.475 nan 8.230 nan 0.000 0.431 292 T N -3.631 110.553 114.554 -0.617 0.000 2.788 292 T HA -0.197 4.150 4.350 -0.004 0.000 0.268 292 T C 1.857 176.382 174.700 -0.291 0.000 1.044 292 T CA 1.265 63.068 62.100 -0.494 0.000 1.139 292 T CB -0.559 67.962 68.868 -0.579 0.000 0.867 292 T HN 0.506 nan 8.240 nan 0.000 0.454 293 E N 0.584 120.631 120.200 -0.255 0.000 2.072 293 E HA -0.067 4.281 4.350 -0.004 0.000 0.190 293 E C 2.229 178.749 176.600 -0.133 0.000 0.982 293 E CA 0.839 57.139 56.400 -0.167 0.000 0.803 293 E CB -0.188 29.418 29.700 -0.157 0.000 0.755 293 E HN 0.421 nan 8.360 nan 0.000 0.453 294 M N 0.423 119.934 119.600 -0.150 0.000 2.086 294 M HA -0.115 4.362 4.480 -0.004 0.000 0.261 294 M C 2.425 178.687 176.300 -0.063 0.000 1.067 294 M CA 1.456 56.694 55.300 -0.104 0.000 1.116 294 M CB -1.219 31.309 32.600 -0.120 0.000 1.348 294 M HN 0.108 nan 8.290 nan 0.000 0.407 295 A N -0.242 122.512 122.820 -0.110 0.000 1.930 295 A HA -0.116 4.201 4.320 -0.004 0.000 0.217 295 A C 2.300 179.916 177.584 0.053 0.000 1.175 295 A CA 2.106 54.126 52.037 -0.028 0.000 0.627 295 A CB -1.012 17.889 19.000 -0.165 0.000 0.815 295 A HN 0.498 nan 8.150 nan 0.000 0.443 296 T N 0.220 114.761 114.554 -0.021 0.000 2.737 296 T HA -0.141 4.206 4.350 -0.004 0.000 0.265 296 T C 1.984 176.685 174.700 0.002 0.000 1.038 296 T CA 1.239 63.339 62.100 0.000 0.000 1.144 296 T CB -0.413 68.434 68.868 -0.035 0.000 0.866 296 T HN 0.672 nan 8.240 nan 0.000 0.434 297 N N 0.701 119.390 118.700 -0.018 0.000 2.188 297 N HA -0.202 4.535 4.740 -0.004 0.000 0.184 297 N C 1.918 177.407 175.510 -0.035 0.000 1.018 297 N CA 1.033 54.063 53.050 -0.033 0.000 0.858 297 N CB -0.290 38.170 38.487 -0.045 0.000 0.989 297 N HN 0.502 nan 8.380 nan 0.000 0.426 298 H N 0.963 119.993 119.070 -0.066 0.000 2.352 298 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 298 H C 2.004 177.300 175.328 -0.054 0.000 1.097 298 H CA 1.663 57.667 56.048 -0.074 0.000 1.311 298 H CB 0.042 29.761 29.762 -0.072 0.000 1.377 298 H HN 0.055 nan 8.280 nan 0.000 0.504 299 V N 1.421 121.342 119.914 0.013 0.000 2.295 299 V HA -0.278 3.839 4.120 -0.004 0.000 0.246 299 V C 2.694 178.737 176.094 -0.085 0.000 1.049 299 V CA 2.064 64.357 62.300 -0.011 0.000 1.024 299 V CB -0.633 31.230 31.823 0.067 0.000 0.648 299 V HN 0.436 nan 8.190 nan 0.000 0.447 300 Q N -0.422 119.337 119.800 -0.068 0.000 2.061 300 Q HA -0.179 4.158 4.340 -0.004 0.000 0.204 300 Q C 2.356 178.299 176.000 -0.095 0.000 0.984 300 Q CA 2.013 57.778 55.803 -0.065 0.000 0.846 300 Q CB -0.363 28.345 28.738 -0.049 0.000 0.902 300 Q HN 0.567 nan 8.270 nan 0.000 0.421 301 V N 0.802 120.627 119.914 -0.149 0.000 2.358 301 V HA -0.241 3.877 4.120 -0.004 0.000 0.246 301 V C 2.165 178.158 176.094 -0.169 0.000 1.047 301 V CA 1.332 63.529 62.300 -0.171 0.000 1.035 301 V CB -0.526 31.159 31.823 -0.229 0.000 0.658 301 V HN 0.289 nan 8.190 nan 0.000 0.452 302 L N 0.040 121.103 121.223 -0.267 0.000 2.042 302 L HA -0.139 4.198 4.340 -0.004 0.000 0.210 302 L C 2.390 179.227 176.870 -0.056 0.000 1.076 302 L CA 1.823 56.558 54.840 -0.176 0.000 0.749 302 L CB -0.481 41.431 42.059 -0.245 0.000 0.893 302 L HN 0.137 nan 8.230 nan 0.000 0.432 303 V N -0.328 119.540 119.914 -0.077 0.000 2.287 303 V HA -0.275 3.843 4.120 -0.004 0.000 0.248 303 V C 2.630 178.685 176.094 -0.065 0.000 1.053 303 V CA 1.871 64.131 62.300 -0.067 0.000 1.027 303 V CB -0.724 31.077 31.823 -0.038 0.000 0.646 303 V HN 0.459 nan 8.190 nan 0.000 0.447 304 E N -0.416 119.760 120.200 -0.041 0.000 2.077 304 E HA -0.205 4.142 4.350 -0.004 0.000 0.193 304 E C 1.975 178.565 176.600 -0.017 0.000 0.989 304 E CA 1.358 57.741 56.400 -0.028 0.000 0.800 304 E CB -0.538 29.147 29.700 -0.025 0.000 0.746 304 E HN 0.641 nan 8.360 nan 0.000 0.452 305 F N 2.121 121.985 119.950 -0.143 0.000 2.126 305 F HA -0.210 4.310 4.527 -0.011 0.000 0.299 305 F C 2.234 177.945 175.800 -0.149 0.000 1.096 305 F CA 1.860 59.780 58.000 -0.133 0.000 1.255 305 F CB -0.427 38.501 39.000 -0.120 0.000 0.997 305 F HN -0.072 nan 8.300 nan 0.000 0.479 306 T N 0.346 114.765 114.554 -0.225 0.000 2.746 306 T HA -0.193 4.155 4.350 -0.004 0.000 0.267 306 T C 1.853 176.194 174.700 -0.597 0.000 1.039 306 T CA 1.749 63.527 62.100 -0.537 0.000 1.142 306 T CB -0.277 68.227 68.868 -0.607 0.000 0.866 306 T HN 0.210 nan 8.240 nan 0.000 0.444 307 K N 0.833 121.051 120.400 -0.304 0.000 2.281 307 K HA -0.012 4.305 4.320 -0.004 0.000 0.203 307 K C 2.157 178.767 176.600 0.017 0.000 1.046 307 K CA 0.937 57.206 56.287 -0.029 0.000 0.938 307 K CB 0.015 32.532 32.500 0.029 0.000 0.737 307 K HN 0.233 nan 8.250 nan 0.000 0.458 308 K N 0.410 120.762 120.400 -0.080 0.000 2.400 308 K HA 0.094 4.411 4.320 -0.004 0.000 0.194 308 K C 0.012 176.653 176.600 0.069 0.000 1.033 308 K CA 0.011 56.304 56.287 0.010 0.000 1.021 308 K CB 0.173 32.602 32.500 -0.119 0.000 0.808 308 K HN 0.080 nan 8.250 nan 0.000 0.505 309 L N 3.222 124.383 121.223 -0.103 0.000 2.462 309 L HA 0.084 4.421 4.340 -0.004 0.000 0.272 309 L C -2.199 174.729 176.870 0.097 0.000 1.166 309 L CA -1.935 52.876 54.840 -0.049 0.000 0.880 309 L CB -0.059 41.907 42.059 -0.155 0.000 1.142 309 L HN -0.190 nan 8.230 nan 0.000 0.473 310 P HA -0.019 nan 4.420 nan 0.000 0.258 310 P C 0.841 178.179 177.300 0.065 0.000 1.172 310 P CA 0.913 64.035 63.100 0.038 0.000 0.762 310 P CB 0.635 32.324 31.700 -0.018 0.000 0.764 311 G N 2.909 111.746 108.800 0.063 0.000 2.225 311 G HA2 -0.390 3.567 3.960 -0.004 0.000 0.254 311 G HA3 -0.390 3.567 3.960 -0.004 0.000 0.254 311 G C 0.870 175.821 174.900 0.086 0.000 0.988 311 G CA 0.198 45.332 45.100 0.057 0.000 0.625 311 G HN 0.494 nan 8.290 nan 0.000 0.527 312 F N 1.378 121.333 119.950 0.007 0.000 2.120 312 F HA -0.056 4.469 4.527 -0.004 0.000 0.300 312 F C 2.651 178.470 175.800 0.032 0.000 1.095 312 F CA 2.793 60.802 58.000 0.015 0.000 1.249 312 F CB -0.060 38.941 39.000 0.001 0.000 0.995 312 F HN 0.346 nan 8.300 nan 0.000 0.480 313 Q N -0.886 118.970 119.800 0.093 0.000 2.369 313 Q HA -0.121 4.217 4.340 -0.004 0.000 0.206 313 Q C 2.068 178.060 176.000 -0.013 0.000 0.963 313 Q CA 1.599 57.422 55.803 0.033 0.000 0.894 313 Q CB -0.153 28.648 28.738 0.106 0.000 0.965 313 Q HN 0.565 nan 8.270 nan 0.000 0.475 314 T N -2.335 112.198 114.554 -0.035 0.000 3.067 314 T HA 0.102 4.449 4.350 -0.004 0.000 0.261 314 T C 0.742 175.392 174.700 -0.084 0.000 1.110 314 T CA -0.113 61.961 62.100 -0.044 0.000 1.113 314 T CB -0.022 68.829 68.868 -0.028 0.000 0.917 314 T HN 0.021 nan 8.240 nan 0.000 0.499 315 L N 2.082 123.216 121.223 -0.148 0.000 2.473 315 L HA 0.273 4.611 4.340 -0.004 0.000 0.268 315 L C 0.634 177.426 176.870 -0.131 0.000 1.215 315 L CA -0.545 54.193 54.840 -0.170 0.000 0.823 315 L CB 0.084 41.958 42.059 -0.308 0.000 1.099 315 L HN 0.269 nan 8.230 nan 0.000 0.483 316 D N -0.285 120.053 120.400 -0.103 0.000 2.488 316 D HA -0.092 4.545 4.640 -0.004 0.000 0.238 316 D C 1.187 177.479 176.300 -0.013 0.000 1.138 316 D CA 0.092 54.042 54.000 -0.084 0.000 0.873 316 D CB 0.661 41.426 40.800 -0.058 0.000 1.183 316 D HN 0.365 nan 8.370 nan 0.000 0.458 317 H N 2.586 121.602 119.070 -0.090 0.000 2.353 317 H HA -0.107 4.448 4.556 -0.003 0.000 0.298 317 H C 1.488 176.784 175.328 -0.053 0.000 1.103 317 H CA 1.326 57.329 56.048 -0.076 0.000 1.293 317 H CB 0.160 29.896 29.762 -0.043 0.000 1.372 317 H HN 0.553 nan 8.280 nan 0.000 0.501 318 E N 0.325 120.579 120.200 0.091 0.000 2.150 318 E HA -0.100 4.247 4.350 -0.004 0.000 0.193 318 E C 1.683 178.308 176.600 0.041 0.000 0.985 318 E CA 0.656 57.085 56.400 0.049 0.000 0.814 318 E CB -0.052 29.666 29.700 0.029 0.000 0.752 318 E HN 0.503 nan 8.360 nan 0.000 0.466 319 D N 0.857 121.269 120.400 0.020 0.000 2.183 319 D HA -0.089 4.549 4.640 -0.004 0.000 0.203 319 D C 1.962 178.267 176.300 0.007 0.000 0.969 319 D CA 0.649 54.658 54.000 0.015 0.000 0.842 319 D CB -0.049 40.739 40.800 -0.019 0.000 0.957 319 D HN 0.257 nan 8.370 nan 0.000 0.484 320 Q N 0.033 119.793 119.800 -0.066 0.000 2.050 320 Q HA -0.101 4.237 4.340 -0.004 0.000 0.202 320 Q C 2.401 178.513 176.000 0.188 0.000 0.980 320 Q CA 0.859 56.604 55.803 -0.096 0.000 0.840 320 Q CB 0.002 28.585 28.738 -0.259 0.000 0.898 320 Q HN 0.345 nan 8.270 nan 0.000 0.424 321 I N 0.558 121.192 120.570 0.107 0.000 2.252 321 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 321 I C 2.428 178.614 176.117 0.114 0.000 1.102 321 I CA 0.929 62.291 61.300 0.104 0.000 1.385 321 I CB -0.368 37.666 38.000 0.056 0.000 1.064 321 I HN 0.150 nan 8.210 nan 0.000 0.414 322 A N 0.780 123.669 122.820 0.115 0.000 1.933 322 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 322 A C 2.309 179.975 177.584 0.136 0.000 1.175 322 A CA 1.398 53.520 52.037 0.143 0.000 0.628 322 A CB -0.788 18.310 19.000 0.163 0.000 0.814 322 A HN 0.376 nan 8.150 nan 0.000 0.444 323 L N -1.432 119.887 121.223 0.160 0.000 2.027 323 L HA -0.156 4.181 4.340 -0.004 0.000 0.206 323 L C 2.562 179.516 176.870 0.140 0.000 1.074 323 L CA 1.005 55.952 54.840 0.177 0.000 0.745 323 L CB -0.476 41.767 42.059 0.307 0.000 0.898 323 L HN 0.385 nan 8.230 nan 0.000 0.433 324 L N 0.004 121.321 121.223 0.158 0.000 2.027 324 L HA -0.209 4.129 4.340 -0.004 0.000 0.206 324 L C 2.578 179.468 176.870 0.033 0.000 1.074 324 L CA 1.785 56.673 54.840 0.079 0.000 0.745 324 L CB -0.625 41.493 42.059 0.099 0.000 0.898 324 L HN 0.102 nan 8.230 nan 0.000 0.433 325 K N -0.841 119.586 120.400 0.046 0.000 2.097 325 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 325 K C 1.849 178.439 176.600 -0.018 0.000 1.049 325 K CA 1.275 57.570 56.287 0.012 0.000 0.933 325 K CB -0.437 32.093 32.500 0.051 0.000 0.717 325 K HN 0.503 nan 8.250 nan 0.000 0.442 326 G N 0.042 108.854 108.800 0.021 0.000 2.484 326 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.218 326 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.218 326 G C 1.371 176.250 174.900 -0.036 0.000 1.130 326 G CA 1.071 46.170 45.100 -0.001 0.000 0.784 326 G HN 0.468 nan 8.290 nan 0.000 0.543 327 S N -0.534 115.148 115.700 -0.030 0.000 2.520 327 S HA 0.488 4.956 4.470 -0.004 0.000 0.219 327 S C 2.397 176.958 174.600 -0.065 0.000 1.028 327 S CA 0.962 59.145 58.200 -0.029 0.000 0.921 327 S CB 0.237 63.450 63.200 0.022 0.000 0.844 327 S HN 0.397 nan 8.310 nan 0.000 0.495 328 A N 2.116 124.874 122.820 -0.103 0.000 1.917 328 A HA -0.029 4.288 4.320 -0.004 0.000 0.219 328 A C 2.257 179.706 177.584 -0.225 0.000 1.182 328 A CA 2.145 54.112 52.037 -0.117 0.000 0.633 328 A CB -1.172 17.752 19.000 -0.127 0.000 0.819 328 A HN 0.455 nan 8.150 nan 0.000 0.448 329 V N -0.372 119.271 119.914 -0.451 0.000 2.379 329 V HA -0.210 3.908 4.120 -0.004 0.000 0.245 329 V C 2.358 178.318 176.094 -0.224 0.000 1.044 329 V CA 2.067 63.977 62.300 -0.650 0.000 1.036 329 V CB -0.827 30.386 31.823 -1.017 0.000 0.664 329 V HN 0.632 nan 8.190 nan 0.000 0.453 330 E N 0.573 120.709 120.200 -0.107 0.000 2.077 330 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 330 E C 2.323 178.946 176.600 0.038 0.000 0.989 330 E CA 1.361 57.769 56.400 0.014 0.000 0.800 330 E CB -0.344 29.349 29.700 -0.011 0.000 0.746 330 E HN 0.585 nan 8.360 nan 0.000 0.452 331 A N 1.309 124.140 122.820 0.018 0.000 1.933 331 A HA -0.223 4.095 4.320 -0.004 0.000 0.218 331 A C 2.184 179.748 177.584 -0.033 0.000 1.175 331 A CA 1.790 53.877 52.037 0.085 0.000 0.628 331 A CB -0.526 18.572 19.000 0.162 0.000 0.814 331 A HN 0.329 nan 8.150 nan 0.000 0.444 332 M N -1.508 117.925 119.600 -0.279 0.000 2.086 332 M HA -0.033 4.445 4.480 -0.004 0.000 0.261 332 M C 1.599 177.609 176.300 -0.483 0.000 1.067 332 M CA 2.004 56.868 55.300 -0.726 0.000 1.116 332 M CB -0.788 31.417 32.600 -0.658 0.000 1.348 332 M HN 0.150 nan 8.290 nan 0.000 0.407 333 F N -0.020 119.856 119.950 -0.124 0.000 2.186 333 F HA -0.021 4.505 4.527 -0.002 0.000 0.299 333 F C 2.075 177.937 175.800 0.104 0.000 1.090 333 F CA 1.281 59.264 58.000 -0.028 0.000 1.307 333 F CB -0.974 37.893 39.000 -0.221 0.000 1.019 333 F HN 0.264 nan 8.300 nan 0.000 0.489 334 L N 0.262 121.635 121.223 0.250 0.000 2.056 334 L HA -0.135 4.202 4.340 -0.004 0.000 0.207 334 L C 2.531 179.472 176.870 0.117 0.000 1.078 334 L CA 1.595 56.605 54.840 0.283 0.000 0.749 334 L CB -0.574 41.648 42.059 0.271 0.000 0.901 334 L HN -0.064 nan 8.230 nan 0.000 0.433 335 R N -0.592 119.920 120.500 0.021 0.000 2.092 335 R HA -0.067 4.270 4.340 -0.004 0.000 0.231 335 R C 2.246 178.450 176.300 -0.160 0.000 1.119 335 R CA 1.889 57.951 56.100 -0.063 0.000 0.970 335 R CB -0.839 29.434 30.300 -0.045 0.000 0.864 335 R HN 0.437 nan 8.270 nan 0.000 0.440 336 S N 0.105 115.691 115.700 -0.190 0.000 2.368 336 S HA -0.066 4.401 4.470 -0.004 0.000 0.225 336 S C 1.906 176.202 174.600 -0.507 0.000 1.030 336 S CA 1.078 59.111 58.200 -0.280 0.000 0.999 336 S CB -0.377 62.694 63.200 -0.216 0.000 0.844 336 S HN 0.558 nan 8.310 nan 0.000 0.459 337 A N 1.445 123.984 122.820 -0.469 0.000 1.902 337 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 337 A C 2.030 179.495 177.584 -0.198 0.000 1.181 337 A CA 1.804 53.571 52.037 -0.450 0.000 0.623 337 A CB -0.668 18.259 19.000 -0.121 0.000 0.818 337 A HN 0.624 nan 8.150 nan 0.000 0.443 338 E N -0.053 119.994 120.200 -0.255 0.000 2.038 338 E HA -0.201 4.146 4.350 -0.004 0.000 0.195 338 E C 1.910 178.331 176.600 -0.298 0.000 1.000 338 E CA 1.564 57.631 56.400 -0.555 0.000 0.803 338 E CB -0.281 28.839 29.700 -0.967 0.000 0.750 338 E HN 0.640 nan 8.360 nan 0.000 0.448 339 I N 0.316 120.755 120.570 -0.219 0.000 2.208 339 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 339 I C 2.355 178.441 176.117 -0.052 0.000 1.097 339 I CA 0.985 62.211 61.300 -0.123 0.000 1.363 339 I CB -0.341 37.599 38.000 -0.100 0.000 1.051 339 I HN 0.208 nan 8.210 nan 0.000 0.413 340 F N 2.058 121.884 119.950 -0.206 0.000 2.171 340 F HA -0.191 4.333 4.527 -0.005 0.000 0.300 340 F C 2.082 177.862 175.800 -0.034 0.000 1.090 340 F CA 1.632 59.560 58.000 -0.120 0.000 1.293 340 F CB -0.235 38.622 39.000 -0.239 0.000 1.013 340 F HN 0.104 nan 8.300 nan 0.000 0.486 341 N N 0.555 119.270 118.700 0.025 0.000 2.314 341 N HA -0.005 4.733 4.740 -0.004 0.000 0.200 341 N C -0.204 175.292 175.510 -0.023 0.000 1.135 341 N CA 0.142 53.197 53.050 0.007 0.000 0.835 341 N CB 0.051 38.617 38.487 0.132 0.000 0.989 341 N HN 0.285 nan 8.380 nan 0.000 0.478 342 K N 1.740 122.103 120.400 -0.061 0.000 2.350 342 K HA 0.073 4.391 4.320 -0.004 0.000 0.279 342 K C 0.508 177.070 176.600 -0.062 0.000 1.027 342 K CA -0.101 56.157 56.287 -0.048 0.000 0.969 342 K CB 1.359 33.824 32.500 -0.058 0.000 0.954 342 K HN -0.018 nan 8.250 nan 0.000 0.474 343 K N 4.171 124.546 120.400 -0.042 0.000 2.416 343 K HA 0.080 4.398 4.320 -0.004 0.000 0.283 343 K C -0.603 175.958 176.600 -0.065 0.000 1.037 343 K CA 0.122 56.379 56.287 -0.050 0.000 0.995 343 K CB 0.338 32.817 32.500 -0.034 0.000 0.938 343 K HN 0.435 nan 8.250 nan 0.000 0.475 344 L N 5.222 126.399 121.223 -0.076 0.000 2.279 344 L HA 0.516 4.854 4.340 -0.004 0.000 0.262 344 L C -1.954 174.825 176.870 -0.152 0.000 1.019 344 L CA -2.625 52.152 54.840 -0.105 0.000 0.823 344 L CB 1.779 43.807 42.059 -0.051 0.000 1.358 344 L HN 0.660 nan 8.230 nan 0.000 0.432 345 P HA -0.020 nan 4.420 nan 0.000 0.270 345 P C -0.489 176.739 177.300 -0.119 0.000 1.221 345 P CA -0.157 62.741 63.100 -0.336 0.000 0.788 345 P CB 0.382 31.676 31.700 -0.678 0.000 0.904 346 S N 0.648 116.342 115.700 -0.011 0.000 2.642 346 S HA 0.187 4.655 4.470 -0.004 0.000 0.308 346 S C 1.595 176.302 174.600 0.179 0.000 1.255 346 S CA 1.141 59.381 58.200 0.066 0.000 1.057 346 S CB -1.230 61.997 63.200 0.044 0.000 0.785 346 S HN 0.893 nan 8.310 nan 0.000 0.500 347 G N 4.351 113.214 108.800 0.105 0.000 2.186 347 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.266 347 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.266 347 G C 0.471 175.410 174.900 0.064 0.000 0.982 347 G CA 1.193 46.334 45.100 0.069 0.000 0.670 347 G HN 0.872 nan 8.290 nan 0.000 0.533 348 H N 0.370 119.419 119.070 -0.034 0.000 2.363 348 H HA 0.148 4.702 4.556 -0.005 0.000 0.301 348 H C 2.834 178.131 175.328 -0.052 0.000 1.074 348 H CA 1.755 57.782 56.048 -0.035 0.000 1.354 348 H CB -0.075 29.666 29.762 -0.035 0.000 1.397 348 H HN 0.421 nan 8.280 nan 0.000 0.516 349 S N 0.219 115.935 115.700 0.027 0.000 2.423 349 S HA -0.117 4.351 4.470 -0.004 0.000 0.231 349 S C 1.325 175.881 174.600 -0.073 0.000 1.014 349 S CA 1.118 59.254 58.200 -0.107 0.000 0.965 349 S CB -0.023 63.057 63.200 -0.198 0.000 0.785 349 S HN 0.439 nan 8.310 nan 0.000 0.495 350 D N 1.397 121.782 120.400 -0.025 0.000 2.097 350 D HA -0.033 4.605 4.640 -0.004 0.000 0.197 350 D C 1.873 178.171 176.300 -0.004 0.000 0.984 350 D CA 0.573 54.566 54.000 -0.012 0.000 0.826 350 D CB -0.424 40.368 40.800 -0.013 0.000 0.973 350 D HN 0.206 nan 8.370 nan 0.000 0.460 351 L N 0.561 121.770 121.223 -0.024 0.000 2.056 351 L HA -0.064 4.273 4.340 -0.004 0.000 0.207 351 L C 2.108 178.997 176.870 0.031 0.000 1.078 351 L CA 1.184 56.007 54.840 -0.029 0.000 0.749 351 L CB -0.753 41.241 42.059 -0.109 0.000 0.901 351 L HN 0.006 nan 8.230 nan 0.000 0.433 352 L N -0.146 121.109 121.223 0.052 0.000 2.042 352 L HA -0.236 4.101 4.340 -0.004 0.000 0.210 352 L C 2.515 179.549 176.870 0.273 0.000 1.076 352 L CA 2.214 57.137 54.840 0.139 0.000 0.749 352 L CB -0.780 41.334 42.059 0.091 0.000 0.893 352 L HN 0.564 nan 8.230 nan 0.000 0.432 353 E N -0.766 119.592 120.200 0.264 0.000 2.106 353 E HA -0.214 4.133 4.350 -0.004 0.000 0.192 353 E C 2.046 178.725 176.600 0.133 0.000 0.984 353 E CA 1.061 57.666 56.400 0.341 0.000 0.806 353 E CB -0.154 29.680 29.700 0.224 0.000 0.750 353 E HN 0.604 nan 8.360 nan 0.000 0.458 354 A N 1.324 124.186 122.820 0.071 0.000 1.898 354 A HA -0.122 4.196 4.320 -0.004 0.000 0.216 354 A C 2.178 179.818 177.584 0.094 0.000 1.181 354 A CA 0.931 52.992 52.037 0.040 0.000 0.620 354 A CB -0.338 18.670 19.000 0.012 0.000 0.819 354 A HN 0.100 nan 8.150 nan 0.000 0.442 355 R N -0.160 120.416 120.500 0.127 0.000 2.073 355 R HA -0.064 4.273 4.340 -0.004 0.000 0.234 355 R C 1.985 178.421 176.300 0.226 0.000 1.134 355 R CA 1.590 57.784 56.100 0.156 0.000 0.952 355 R CB -0.983 29.410 30.300 0.156 0.000 0.850 355 R HN 0.654 nan 8.270 nan 0.000 0.433 356 I N 0.100 120.863 120.570 0.322 0.000 2.226 356 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 356 I C 2.747 179.078 176.117 0.357 0.000 1.100 356 I CA 1.093 62.634 61.300 0.400 0.000 1.374 356 I CB -0.280 38.055 38.000 0.559 0.000 1.057 356 I HN 0.104 nan 8.210 nan 0.000 0.413 357 R N 1.167 121.875 120.500 0.347 0.000 2.091 357 R HA -0.128 4.209 4.340 -0.004 0.000 0.238 357 R C 1.119 177.485 176.300 0.109 0.000 1.136 357 R CA 1.528 57.770 56.100 0.237 0.000 0.959 357 R CB -0.053 30.295 30.300 0.079 0.000 0.856 357 R HN 0.384 nan 8.270 nan 0.000 0.437 358 N N 0.034 118.790 118.700 0.093 0.000 2.320 358 N HA -0.013 4.724 4.740 -0.004 0.000 0.237 358 N C 0.517 176.068 175.510 0.068 0.000 1.129 358 N CA 0.430 53.511 53.050 0.050 0.000 0.854 358 N CB 1.189 39.704 38.487 0.046 0.000 1.083 358 N HN 0.264 nan 8.380 nan 0.000 0.504 359 S N -0.847 114.902 115.700 0.083 0.000 2.489 359 S HA 0.140 4.607 4.470 -0.004 0.000 0.228 359 S C 1.522 176.165 174.600 0.071 0.000 0.995 359 S CA 0.915 59.226 58.200 0.184 0.000 0.934 359 S CB 0.279 63.687 63.200 0.347 0.000 0.771 359 S HN 0.389 nan 8.310 nan 0.000 0.522 360 G N 0.447 109.047 108.800 -0.333 0.000 2.336 360 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.194 360 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.194 360 G C -0.015 174.084 174.900 -1.335 0.000 0.999 360 G CA -0.248 44.433 45.100 -0.699 0.000 0.669 360 G HN 0.612 nan 8.290 nan 0.000 0.482 361 I N 3.074 122.716 120.570 -1.546 0.000 2.815 361 I HA 0.498 4.666 4.170 -0.004 0.000 0.291 361 I C 0.806 176.737 176.117 -0.310 0.000 1.209 361 I CA -0.003 60.720 61.300 -0.962 0.000 1.431 361 I CB 0.843 38.539 38.000 -0.507 0.000 1.351 361 I HN 0.180 nan 8.210 nan 0.000 0.585 362 S N 6.196 121.878 115.700 -0.029 0.000 2.572 362 S HA 0.035 4.502 4.470 -0.004 0.000 0.279 362 S C 0.974 175.585 174.600 0.019 0.000 1.341 362 S CA -0.418 57.810 58.200 0.047 0.000 1.043 362 S CB 0.505 63.812 63.200 0.178 0.000 0.887 362 S HN 0.704 nan 8.310 nan 0.000 0.516 363 D N 2.154 122.525 120.400 -0.049 0.000 2.149 363 D HA -0.151 4.487 4.640 -0.004 0.000 0.198 363 D C 1.684 177.904 176.300 -0.133 0.000 0.990 363 D CA 1.316 55.278 54.000 -0.064 0.000 0.839 363 D CB -0.019 40.743 40.800 -0.063 0.000 0.948 363 D HN 0.760 nan 8.370 nan 0.000 0.460 364 E N -0.229 119.795 120.200 -0.293 0.000 2.265 364 E HA -0.191 4.157 4.350 -0.004 0.000 0.196 364 E C 1.122 177.377 176.600 -0.576 0.000 0.996 364 E CA 0.889 56.986 56.400 -0.505 0.000 0.832 364 E CB -0.303 28.953 29.700 -0.740 0.000 0.756 364 E HN 0.457 nan 8.360 nan 0.000 0.491 365 Y N 0.255 120.533 120.300 -0.036 0.000 2.449 365 Y HA 0.261 4.810 4.550 -0.003 0.000 0.254 365 Y C 1.843 177.747 175.900 0.008 0.000 1.140 365 Y CA -0.499 57.591 58.100 -0.016 0.000 1.272 365 Y CB 0.127 38.616 38.460 0.048 0.000 1.114 365 Y HN -0.007 nan 8.280 nan 0.000 0.525 366 I N -0.358 120.285 120.570 0.121 0.000 2.110 366 I HA -0.259 3.909 4.170 -0.004 0.000 0.236 366 I C 2.011 178.250 176.117 0.204 0.000 1.068 366 I CA 1.874 63.280 61.300 0.177 0.000 1.333 366 I CB -1.042 37.070 38.000 0.186 0.000 1.054 366 I HN 0.151 nan 8.210 nan 0.000 0.402 367 T N 1.595 116.225 114.554 0.127 0.000 2.622 367 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 367 T C -0.357 174.396 174.700 0.087 0.000 1.047 367 T CA 1.546 63.712 62.100 0.110 0.000 1.159 367 T CB -1.777 67.115 68.868 0.040 0.000 0.863 367 T HN 0.240 nan 8.240 nan 0.000 0.422 368 P HA -0.099 nan 4.420 nan 0.000 0.216 368 P C 1.786 179.206 177.300 0.200 0.000 1.153 368 P CA 1.116 64.217 63.100 0.001 0.000 0.858 368 P CB -0.205 31.381 31.700 -0.190 0.000 0.789 369 M N -1.960 117.738 119.600 0.164 0.000 2.067 369 M HA -0.173 4.304 4.480 -0.004 0.000 0.260 369 M C 1.770 177.677 176.300 -0.656 0.000 1.069 369 M CA 2.103 57.291 55.300 -0.187 0.000 1.117 369 M CB -0.503 31.837 32.600 -0.433 0.000 1.334 369 M HN -0.193 nan 8.290 nan 0.000 0.407 370 F N -0.089 119.693 119.950 -0.280 0.000 2.293 370 F HA -0.134 4.390 4.527 -0.004 0.000 0.300 370 F C 3.009 178.773 175.800 -0.060 0.000 1.086 370 F CA 1.485 59.344 58.000 -0.235 0.000 1.375 370 F CB -0.963 37.974 39.000 -0.105 0.000 1.045 370 F HN 0.316 nan 8.300 nan 0.000 0.516 371 S N 0.017 115.811 115.700 0.157 0.000 2.368 371 S HA -0.249 4.219 4.470 -0.004 0.000 0.224 371 S C 2.127 176.838 174.600 0.185 0.000 1.029 371 S CA 1.164 59.459 58.200 0.157 0.000 0.988 371 S CB -0.770 62.508 63.200 0.131 0.000 0.838 371 S HN 0.333 nan 8.310 nan 0.000 0.462 372 F N 1.457 121.452 119.950 0.076 0.000 2.113 372 F HA 0.014 4.538 4.527 -0.005 0.000 0.297 372 F C 1.902 177.799 175.800 0.161 0.000 1.103 372 F CA 1.384 59.455 58.000 0.118 0.000 1.248 372 F CB -0.857 38.264 39.000 0.201 0.000 0.999 372 F HN 0.216 nan 8.300 nan 0.000 0.475 373 Y N 1.063 121.224 120.300 -0.233 0.000 2.207 373 Y HA -0.204 4.344 4.550 -0.003 0.000 0.287 373 Y C 2.589 178.446 175.900 -0.071 0.000 1.156 373 Y CA 1.372 59.300 58.100 -0.286 0.000 1.182 373 Y CB -1.419 36.822 38.460 -0.365 0.000 0.979 373 Y HN 0.187 nan 8.280 nan 0.000 0.521 374 K N -0.150 120.366 120.400 0.192 0.000 2.025 374 K HA -0.132 4.186 4.320 -0.004 0.000 0.207 374 K C 2.318 178.977 176.600 0.098 0.000 1.049 374 K CA 1.454 57.858 56.287 0.195 0.000 0.933 374 K CB -0.130 32.488 32.500 0.196 0.000 0.714 374 K HN 0.111 nan 8.250 nan 0.000 0.438 375 S N 1.208 116.936 115.700 0.048 0.000 2.387 375 S HA -0.141 4.327 4.470 -0.004 0.000 0.230 375 S C 1.854 176.441 174.600 -0.022 0.000 1.035 375 S CA 1.221 59.438 58.200 0.029 0.000 1.014 375 S CB -0.214 63.027 63.200 0.069 0.000 0.836 375 S HN 0.269 nan 8.310 nan 0.000 0.466 376 I N 1.357 121.843 120.570 -0.141 0.000 2.179 376 I HA -0.124 4.044 4.170 -0.004 0.000 0.242 376 I C 2.727 178.862 176.117 0.029 0.000 1.088 376 I CA 1.589 62.821 61.300 -0.115 0.000 1.357 376 I CB -1.917 35.928 38.000 -0.257 0.000 1.051 376 I HN 0.368 nan 8.210 nan 0.000 0.409 377 G N 0.189 109.039 108.800 0.083 0.000 2.470 377 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.220 377 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.220 377 G C 1.573 176.529 174.900 0.094 0.000 1.121 377 G CA 0.315 45.489 45.100 0.123 0.000 0.766 377 G HN 0.445 nan 8.290 nan 0.000 0.553 378 E N -0.140 120.108 120.200 0.079 0.000 2.150 378 E HA -0.032 4.315 4.350 -0.004 0.000 0.193 378 E C 2.307 178.953 176.600 0.077 0.000 0.985 378 E CA 0.453 56.896 56.400 0.072 0.000 0.814 378 E CB -0.124 29.616 29.700 0.067 0.000 0.752 378 E HN 0.475 nan 8.360 nan 0.000 0.466 379 L N 0.455 121.730 121.223 0.086 0.000 2.478 379 L HA 0.012 4.350 4.340 -0.004 0.000 0.223 379 L C 0.411 177.369 176.870 0.148 0.000 1.140 379 L CA 0.265 55.193 54.840 0.146 0.000 0.842 379 L CB -0.461 41.670 42.059 0.119 0.000 0.953 379 L HN -0.069 nan 8.230 nan 0.000 0.452 380 K N 1.096 121.548 120.400 0.086 0.000 3.730 380 K HA -0.195 4.122 4.320 -0.004 0.000 0.276 380 K C -0.120 176.509 176.600 0.048 0.000 0.904 380 K CA 0.502 56.826 56.287 0.062 0.000 0.741 380 K CB -1.239 31.279 32.500 0.030 0.000 1.542 380 K HN 0.338 nan 8.250 nan 0.000 0.446 381 M N 0.679 120.281 119.600 0.003 0.000 2.240 381 M HA 0.020 4.498 4.480 -0.004 0.000 0.333 381 M C 1.350 177.610 176.300 -0.067 0.000 1.110 381 M CA 0.332 55.550 55.300 -0.137 0.000 1.173 381 M CB 0.709 32.904 32.600 -0.676 0.000 1.458 381 M HN 0.399 nan 8.290 nan 0.000 0.458 382 T N -1.352 113.197 114.554 -0.009 0.000 2.881 382 T HA 0.204 4.551 4.350 -0.004 0.000 0.278 382 T C 0.866 175.656 174.700 0.149 0.000 0.982 382 T CA -0.764 61.382 62.100 0.077 0.000 0.989 382 T CB 0.925 69.838 68.868 0.075 0.000 1.058 382 T HN 0.817 nan 8.240 nan 0.000 0.529 383 Q N 0.189 120.116 119.800 0.210 0.000 2.170 383 Q HA -0.167 4.171 4.340 -0.004 0.000 0.203 383 Q C 1.579 177.642 176.000 0.105 0.000 0.976 383 Q CA 1.663 57.608 55.803 0.237 0.000 0.858 383 Q CB -0.422 28.422 28.738 0.178 0.000 0.907 383 Q HN 0.778 nan 8.270 nan 0.000 0.433 384 E N 1.364 121.625 120.200 0.101 0.000 2.152 384 E HA -0.125 4.222 4.350 -0.004 0.000 0.192 384 E C 1.706 178.311 176.600 0.009 0.000 0.983 384 E CA 1.371 57.811 56.400 0.067 0.000 0.818 384 E CB 0.088 29.869 29.700 0.136 0.000 0.758 384 E HN 0.529 nan 8.360 nan 0.000 0.467 385 E N -0.577 119.629 120.200 0.011 0.000 2.072 385 E HA -0.149 4.199 4.350 -0.004 0.000 0.190 385 E C 1.634 178.145 176.600 -0.149 0.000 0.982 385 E CA 0.754 57.112 56.400 -0.069 0.000 0.803 385 E CB -0.145 29.515 29.700 -0.066 0.000 0.755 385 E HN 0.306 nan 8.360 nan 0.000 0.453 386 Y N 0.802 121.045 120.300 -0.096 0.000 2.165 386 Y HA -0.235 4.313 4.550 -0.004 0.000 0.286 386 Y C 2.366 177.993 175.900 -0.454 0.000 1.155 386 Y CA 1.218 59.206 58.100 -0.186 0.000 1.164 386 Y CB -0.644 37.735 38.460 -0.134 0.000 0.978 386 Y HN 0.060 nan 8.280 nan 0.000 0.513 387 A N -0.026 122.455 122.820 -0.564 0.000 1.855 387 A HA -0.136 4.182 4.320 -0.004 0.000 0.215 387 A C 2.283 179.763 177.584 -0.174 0.000 1.191 387 A CA 1.601 53.149 52.037 -0.814 0.000 0.613 387 A CB -1.130 17.545 19.000 -0.541 0.000 0.829 387 A HN 0.437 nan 8.150 nan 0.000 0.442 388 L N -1.195 119.992 121.223 -0.060 0.000 2.046 388 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 388 L C 2.539 179.445 176.870 0.059 0.000 1.077 388 L CA 0.970 55.834 54.840 0.041 0.000 0.747 388 L CB -0.513 41.566 42.059 0.032 0.000 0.896 388 L HN 0.353 nan 8.230 nan 0.000 0.432 389 L N -0.500 120.736 121.223 0.021 0.000 2.083 389 L HA -0.189 4.149 4.340 -0.004 0.000 0.209 389 L C 2.543 179.466 176.870 0.088 0.000 1.083 389 L CA 1.964 56.831 54.840 0.045 0.000 0.752 389 L CB -0.761 41.309 42.059 0.019 0.000 0.899 389 L HN 0.212 nan 8.230 nan 0.000 0.433 390 T N -0.673 113.935 114.554 0.091 0.000 2.708 390 T HA -0.191 4.156 4.350 -0.004 0.000 0.266 390 T C 1.907 176.750 174.700 0.239 0.000 1.037 390 T CA 1.356 63.544 62.100 0.146 0.000 1.146 390 T CB -0.500 68.431 68.868 0.105 0.000 0.865 390 T HN 0.467 nan 8.240 nan 0.000 0.435 391 A N 0.904 123.916 122.820 0.320 0.000 1.933 391 A HA -0.005 4.312 4.320 -0.004 0.000 0.218 391 A C 2.286 179.968 177.584 0.163 0.000 1.175 391 A CA 1.183 53.402 52.037 0.302 0.000 0.628 391 A CB -0.783 18.368 19.000 0.252 0.000 0.814 391 A HN 0.518 nan 8.150 nan 0.000 0.444 392 I N -0.632 120.016 120.570 0.131 0.000 2.315 392 I HA -0.190 3.978 4.170 -0.004 0.000 0.248 392 I C 2.308 178.477 176.117 0.088 0.000 1.117 392 I CA 0.847 62.206 61.300 0.098 0.000 1.404 392 I CB -0.148 37.903 38.000 0.084 0.000 1.071 392 I HN 0.153 nan 8.210 nan 0.000 0.419 393 V N 1.021 120.991 119.914 0.094 0.000 2.295 393 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 393 V C 2.284 178.427 176.094 0.081 0.000 1.049 393 V CA 1.909 64.256 62.300 0.079 0.000 1.024 393 V CB -0.386 31.489 31.823 0.086 0.000 0.648 393 V HN 0.315 nan 8.190 nan 0.000 0.447 394 I N -0.330 120.302 120.570 0.104 0.000 2.179 394 I HA -0.213 3.955 4.170 -0.004 0.000 0.242 394 I C 1.504 177.684 176.117 0.106 0.000 1.088 394 I CA 1.566 62.921 61.300 0.092 0.000 1.357 394 I CB -0.201 37.849 38.000 0.084 0.000 1.051 394 I HN 0.208 nan 8.210 nan 0.000 0.409 395 L N 1.094 122.384 121.223 0.112 0.000 2.939 395 L HA 0.115 4.453 4.340 -0.004 0.000 0.239 395 L C 0.273 177.199 176.870 0.094 0.000 1.325 395 L CA -0.239 54.677 54.840 0.126 0.000 1.170 395 L CB -0.650 41.483 42.059 0.123 0.000 1.538 395 L HN 0.057 nan 8.230 nan 0.000 0.452 396 S N 1.954 117.702 115.700 0.080 0.000 2.430 396 S HA 0.151 4.618 4.470 -0.004 0.000 0.282 396 S C -1.236 173.395 174.600 0.051 0.000 1.186 396 S CA -0.920 57.313 58.200 0.055 0.000 1.060 396 S CB 0.927 64.151 63.200 0.040 0.000 0.966 396 S HN 0.203 nan 8.310 nan 0.000 0.501 397 P HA 0.002 nan 4.420 nan 0.000 0.236 397 P C 0.167 177.480 177.300 0.021 0.000 1.177 397 P CA 0.568 63.690 63.100 0.036 0.000 0.773 397 P CB -0.031 31.688 31.700 0.032 0.000 0.878 398 D N -0.430 119.979 120.400 0.014 0.000 3.072 398 D HA 0.088 4.725 4.640 -0.004 0.000 0.250 398 D C 0.423 176.716 176.300 -0.012 0.000 1.304 398 D CA -0.363 53.636 54.000 -0.001 0.000 0.861 398 D CB 0.158 40.957 40.800 -0.002 0.000 1.062 398 D HN -0.077 nan 8.370 nan 0.000 0.481 399 R N -0.024 120.470 120.500 -0.010 0.000 2.527 399 R HA 0.413 4.750 4.340 -0.004 0.000 0.243 399 R C 0.188 176.439 176.300 -0.081 0.000 1.206 399 R CA -0.629 55.453 56.100 -0.031 0.000 1.134 399 R CB 0.594 30.895 30.300 0.003 0.000 1.347 399 R HN 0.262 nan 8.270 nan 0.000 0.580 400 Q N -0.013 119.686 119.800 -0.168 0.000 2.230 400 Q HA 0.208 4.546 4.340 -0.004 0.000 0.253 400 Q C -0.873 174.932 176.000 -0.326 0.000 0.919 400 Q CA -0.184 55.395 55.803 -0.374 0.000 0.908 400 Q CB 0.636 28.976 28.738 -0.663 0.000 1.245 400 Q HN 0.473 nan 8.270 nan 0.000 0.437 401 Y N -0.730 119.576 120.300 0.011 0.000 4.936 401 Y HA -0.243 4.304 4.550 -0.005 0.000 0.266 401 Y C -0.231 175.676 175.900 0.012 0.000 0.909 401 Y CA -0.179 57.928 58.100 0.011 0.000 1.828 401 Y CB -1.652 36.816 38.460 0.013 0.000 1.283 401 Y HN 0.493 nan 8.280 nan 0.000 0.511 402 I N 2.092 122.725 120.570 0.106 0.000 2.471 402 I HA 0.027 4.195 4.170 -0.004 0.000 0.286 402 I C 1.347 177.497 176.117 0.055 0.000 1.079 402 I CA 0.203 61.546 61.300 0.071 0.000 1.398 402 I CB 1.418 39.444 38.000 0.045 0.000 1.403 402 I HN 0.286 nan 8.210 nan 0.000 0.530 403 K N 2.913 123.341 120.400 0.046 0.000 2.121 403 K HA -0.006 4.311 4.320 -0.004 0.000 0.203 403 K C 0.243 176.853 176.600 0.016 0.000 1.041 403 K CA 0.527 56.833 56.287 0.031 0.000 0.969 403 K CB 0.185 32.700 32.500 0.025 0.000 0.799 403 K HN 0.438 nan 8.250 nan 0.000 0.456 404 D N 1.061 121.466 120.400 0.009 0.000 2.499 404 D HA 0.123 4.760 4.640 -0.004 0.000 0.225 404 D C 0.440 176.744 176.300 0.006 0.000 1.124 404 D CA -0.064 53.937 54.000 0.002 0.000 0.938 404 D CB 0.465 41.259 40.800 -0.009 0.000 1.014 404 D HN 0.003 nan 8.370 nan 0.000 0.517 405 R N 1.640 122.146 120.500 0.010 0.000 2.092 405 R HA -0.082 4.256 4.340 -0.004 0.000 0.231 405 R C 1.727 178.034 176.300 0.013 0.000 1.119 405 R CA 0.770 56.878 56.100 0.014 0.000 0.970 405 R CB 0.164 30.471 30.300 0.012 0.000 0.864 405 R HN 0.469 nan 8.270 nan 0.000 0.440 406 E N 0.818 121.023 120.200 0.008 0.000 2.153 406 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 406 E C 1.836 178.440 176.600 0.007 0.000 0.988 406 E CA 1.057 57.461 56.400 0.008 0.000 0.811 406 E CB 0.025 29.728 29.700 0.004 0.000 0.746 406 E HN 0.358 nan 8.360 nan 0.000 0.466 407 A N 0.344 123.166 122.820 0.003 0.000 1.933 407 A HA -0.126 4.191 4.320 -0.004 0.000 0.218 407 A C 2.344 179.934 177.584 0.011 0.000 1.175 407 A CA 1.393 53.429 52.037 -0.001 0.000 0.628 407 A CB -0.497 18.495 19.000 -0.014 0.000 0.814 407 A HN 0.216 nan 8.150 nan 0.000 0.444 408 V N -0.125 119.800 119.914 0.019 0.000 2.307 408 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 408 V C 2.349 178.470 176.094 0.044 0.000 1.045 408 V CA 2.175 64.499 62.300 0.041 0.000 1.024 408 V CB -0.978 30.875 31.823 0.049 0.000 0.651 408 V HN 0.618 nan 8.190 nan 0.000 0.449 409 E N 0.242 120.462 120.200 0.033 0.000 2.070 409 E HA -0.291 4.057 4.350 -0.004 0.000 0.197 409 E C 2.308 178.927 176.600 0.031 0.000 1.004 409 E CA 1.669 58.089 56.400 0.032 0.000 0.805 409 E CB -0.218 29.497 29.700 0.024 0.000 0.744 409 E HN 0.531 nan 8.360 nan 0.000 0.451 410 K N 0.203 120.617 120.400 0.024 0.000 2.160 410 K HA -0.155 4.162 4.320 -0.004 0.000 0.206 410 K C 2.082 178.697 176.600 0.026 0.000 1.047 410 K CA 1.015 57.314 56.287 0.019 0.000 0.930 410 K CB -0.059 32.448 32.500 0.011 0.000 0.720 410 K HN 0.171 nan 8.250 nan 0.000 0.450 411 L N 0.091 121.337 121.223 0.038 0.000 2.209 411 L HA -0.082 4.255 4.340 -0.004 0.000 0.207 411 L C 2.654 179.558 176.870 0.057 0.000 1.094 411 L CA 0.773 55.643 54.840 0.050 0.000 0.790 411 L CB -0.298 41.805 42.059 0.073 0.000 0.932 411 L HN 0.257 nan 8.230 nan 0.000 0.447 412 Q N 0.493 120.329 119.800 0.060 0.000 2.137 412 Q HA -0.161 4.176 4.340 -0.004 0.000 0.198 412 Q C 1.918 177.954 176.000 0.059 0.000 0.960 412 Q CA 1.017 56.860 55.803 0.065 0.000 0.847 412 Q CB 0.227 29.005 28.738 0.067 0.000 0.915 412 Q HN 0.489 nan 8.270 nan 0.000 0.448 413 E N 0.619 120.847 120.200 0.048 0.000 2.049 413 E HA -0.203 4.145 4.350 -0.004 0.000 0.198 413 E C -0.810 175.807 176.600 0.029 0.000 1.007 413 E CA 1.605 58.029 56.400 0.040 0.000 0.809 413 E CB -0.949 28.767 29.700 0.028 0.000 0.749 413 E HN 0.495 nan 8.360 nan 0.000 0.450 414 P HA -0.138 nan 4.420 nan 0.000 0.220 414 P C 1.566 178.874 177.300 0.014 0.000 1.148 414 P CA 1.148 64.253 63.100 0.008 0.000 0.803 414 P CB -0.078 31.625 31.700 0.006 0.000 0.782 415 L N -1.298 119.947 121.223 0.037 0.000 2.072 415 L HA -0.089 4.248 4.340 -0.004 0.000 0.205 415 L C 2.776 179.683 176.870 0.061 0.000 1.079 415 L CA 1.000 55.870 54.840 0.050 0.000 0.752 415 L CB -1.002 41.099 42.059 0.070 0.000 0.906 415 L HN -0.135 nan 8.230 nan 0.000 0.436 416 L N -0.273 121.001 121.223 0.086 0.000 2.042 416 L HA -0.260 4.077 4.340 -0.004 0.000 0.210 416 L C 2.235 179.109 176.870 0.007 0.000 1.076 416 L CA 1.234 56.164 54.840 0.150 0.000 0.749 416 L CB -0.674 41.500 42.059 0.191 0.000 0.893 416 L HN 0.288 nan 8.230 nan 0.000 0.432 417 D N -0.488 119.889 120.400 -0.039 0.000 2.117 417 D HA -0.155 4.483 4.640 -0.004 0.000 0.197 417 D C 2.334 178.550 176.300 -0.139 0.000 0.987 417 D CA 1.114 55.045 54.000 -0.115 0.000 0.829 417 D CB -0.406 40.352 40.800 -0.070 0.000 0.961 417 D HN 0.089 nan 8.370 nan 0.000 0.460 418 V N 0.873 120.738 119.914 -0.082 0.000 2.307 418 V HA -0.192 3.925 4.120 -0.004 0.000 0.245 418 V C 2.411 178.443 176.094 -0.103 0.000 1.045 418 V CA 1.047 63.298 62.300 -0.082 0.000 1.024 418 V CB -0.453 31.343 31.823 -0.045 0.000 0.651 418 V HN 0.131 nan 8.190 nan 0.000 0.449 419 L N 0.062 121.249 121.223 -0.061 0.000 2.017 419 L HA -0.221 4.116 4.340 -0.004 0.000 0.208 419 L C 2.509 179.289 176.870 -0.151 0.000 1.073 419 L CA 2.327 57.153 54.840 -0.022 0.000 0.745 419 L CB -0.845 41.301 42.059 0.145 0.000 0.894 419 L HN 0.398 nan 8.230 nan 0.000 0.432 420 Q N -0.607 118.896 119.800 -0.495 0.000 2.112 420 Q HA -0.273 4.064 4.340 -0.004 0.000 0.206 420 Q C 2.200 177.952 176.000 -0.414 0.000 0.987 420 Q CA 2.172 57.409 55.803 -0.944 0.000 0.858 420 Q CB -0.054 27.895 28.738 -1.315 0.000 0.905 420 Q HN 0.530 nan 8.270 nan 0.000 0.420 421 K N 0.040 120.271 120.400 -0.281 0.000 2.026 421 K HA -0.130 4.187 4.320 -0.004 0.000 0.208 421 K C 2.208 178.705 176.600 -0.171 0.000 1.048 421 K CA 1.245 57.423 56.287 -0.182 0.000 0.929 421 K CB -0.188 32.228 32.500 -0.140 0.000 0.713 421 K HN 0.302 nan 8.250 nan 0.000 0.439 422 L N 0.707 121.801 121.223 -0.215 0.000 2.042 422 L HA -0.273 4.064 4.340 -0.004 0.000 0.210 422 L C 2.708 179.345 176.870 -0.388 0.000 1.076 422 L CA 1.153 55.763 54.840 -0.383 0.000 0.749 422 L CB -0.729 41.069 42.059 -0.434 0.000 0.893 422 L HN 0.338 nan 8.230 nan 0.000 0.432 423 C N -0.211 119.007 119.300 -0.137 0.000 2.429 423 C HA -0.174 4.283 4.460 -0.004 0.000 0.277 423 C C 2.474 177.504 174.990 0.067 0.000 1.262 423 C CA 0.622 59.704 59.018 0.107 0.000 1.733 423 C CB -0.759 27.135 27.740 0.256 0.000 2.010 423 C HN 0.363 nan 8.230 nan 0.000 0.483 424 K N -0.242 120.150 120.400 -0.014 0.000 2.569 424 K HA 0.191 4.508 4.320 -0.004 0.000 0.193 424 K C 0.985 177.582 176.600 -0.005 0.000 1.026 424 K CA 0.420 56.702 56.287 -0.007 0.000 1.093 424 K CB 0.049 32.523 32.500 -0.042 0.000 0.849 424 K HN 0.588 nan 8.250 nan 0.000 0.509 425 I N -2.389 118.180 120.570 -0.001 0.000 3.878 425 I HA -0.066 4.101 4.170 -0.004 0.000 0.273 425 I C 1.463 177.656 176.117 0.127 0.000 1.165 425 I CA -0.214 61.111 61.300 0.043 0.000 1.360 425 I CB 0.127 38.145 38.000 0.031 0.000 1.539 425 I HN 0.177 nan 8.210 nan 0.000 0.447 426 H N 0.530 119.589 119.070 -0.019 0.000 2.489 426 H HA -0.057 4.496 4.556 -0.005 0.000 0.293 426 H C 0.611 175.875 175.328 -0.107 0.000 1.066 426 H CA 0.716 56.732 56.048 -0.053 0.000 1.305 426 H CB 0.387 30.118 29.762 -0.051 0.000 1.386 426 H HN 0.271 nan 8.280 nan 0.000 0.551 427 Q N -0.776 119.040 119.800 0.026 0.000 3.557 427 Q HA 0.120 4.457 4.340 -0.004 0.000 0.264 427 Q C -2.199 173.804 176.000 0.004 0.000 0.850 427 Q CA -1.441 54.334 55.803 -0.047 0.000 0.833 427 Q CB 1.400 30.017 28.738 -0.201 0.000 1.505 427 Q HN 0.166 nan 8.270 nan 0.000 0.402 428 P HA -0.218 nan 4.420 nan 0.000 0.219 428 P C 1.015 178.326 177.300 0.018 0.000 1.146 428 P CA 1.092 64.202 63.100 0.018 0.000 0.808 428 P CB 0.329 32.038 31.700 0.014 0.000 0.779 429 E N -0.607 119.599 120.200 0.011 0.000 2.347 429 E HA -0.107 4.241 4.350 -0.004 0.000 0.196 429 E C 0.383 176.997 176.600 0.022 0.000 1.008 429 E CA 0.885 57.292 56.400 0.012 0.000 0.852 429 E CB -1.001 28.702 29.700 0.004 0.000 0.783 429 E HN 0.158 nan 8.360 nan 0.000 0.505 430 N N 2.082 120.799 118.700 0.028 0.000 2.936 430 N HA 0.154 4.892 4.740 -0.004 0.000 0.243 430 N C -2.087 173.481 175.510 0.096 0.000 1.149 430 N CA -2.287 50.799 53.050 0.060 0.000 0.914 430 N CB 1.275 39.800 38.487 0.062 0.000 1.179 430 N HN -0.145 nan 8.380 nan 0.000 0.502 431 P HA -0.024 nan 4.420 nan 0.000 0.242 431 P C 0.043 177.408 177.300 0.107 0.000 1.197 431 P CA 0.732 63.883 63.100 0.084 0.000 0.765 431 P CB 0.555 32.289 31.700 0.056 0.000 0.936 432 Q N -1.785 118.084 119.800 0.115 0.000 2.217 432 Q HA 0.029 4.366 4.340 -0.004 0.000 0.217 432 Q C 1.481 177.556 176.000 0.124 0.000 0.844 432 Q CA -0.001 55.864 55.803 0.103 0.000 0.957 432 Q CB -0.340 28.441 28.738 0.071 0.000 1.127 432 Q HN 0.423 nan 8.270 nan 0.000 0.503 433 H N 0.359 119.472 119.070 0.071 0.000 2.321 433 H HA -0.126 4.427 4.556 -0.005 0.000 0.300 433 H C 1.598 176.982 175.328 0.094 0.000 1.087 433 H CA 1.702 57.791 56.048 0.069 0.000 1.319 433 H CB -0.122 29.683 29.762 0.072 0.000 1.379 433 H HN 0.184 nan 8.280 nan 0.000 0.501 434 F N 0.898 120.821 119.950 -0.046 0.000 2.095 434 F HA -0.173 4.351 4.527 -0.005 0.000 0.298 434 F C 2.503 178.242 175.800 -0.102 0.000 1.104 434 F CA 1.744 59.681 58.000 -0.104 0.000 1.232 434 F CB -1.064 37.914 39.000 -0.036 0.000 0.987 434 F HN 0.260 nan 8.300 nan 0.000 0.475 435 A N -0.777 121.960 122.820 -0.138 0.000 1.902 435 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 435 A C 2.461 179.925 177.584 -0.201 0.000 1.181 435 A CA 1.670 53.579 52.037 -0.214 0.000 0.623 435 A CB -1.785 17.186 19.000 -0.048 0.000 0.818 435 A HN 0.643 nan 8.150 nan 0.000 0.443 436 C N -0.535 118.683 119.300 -0.136 0.000 2.429 436 C HA -0.015 4.443 4.460 -0.004 0.000 0.277 436 C C 2.615 177.508 174.990 -0.162 0.000 1.262 436 C CA 0.994 59.947 59.018 -0.108 0.000 1.733 436 C CB -1.524 26.192 27.740 -0.041 0.000 2.010 436 C HN 0.600 nan 8.230 nan 0.000 0.483 437 L N 0.309 121.363 121.223 -0.282 0.000 2.013 437 L HA -0.191 4.146 4.340 -0.004 0.000 0.212 437 L C 2.562 179.299 176.870 -0.221 0.000 1.073 437 L CA 1.686 56.364 54.840 -0.270 0.000 0.753 437 L CB -0.728 41.124 42.059 -0.346 0.000 0.890 437 L HN 0.428 nan 8.230 nan 0.000 0.432 438 L N -0.836 120.185 121.223 -0.338 0.000 2.201 438 L HA -0.099 4.238 4.340 -0.004 0.000 0.212 438 L C 2.627 179.409 176.870 -0.147 0.000 1.105 438 L CA 1.059 55.729 54.840 -0.283 0.000 0.775 438 L CB -1.045 40.753 42.059 -0.436 0.000 0.913 438 L HN 0.312 nan 8.230 nan 0.000 0.440 439 G N 0.043 108.769 108.800 -0.123 0.000 2.402 439 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.216 439 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.216 439 G C 1.694 176.598 174.900 0.007 0.000 1.162 439 G CA 0.097 45.167 45.100 -0.051 0.000 0.777 439 G HN 0.194 nan 8.290 nan 0.000 0.539 440 R N 0.359 120.877 120.500 0.031 0.000 2.105 440 R HA 0.026 4.363 4.340 -0.004 0.000 0.239 440 R C 2.530 178.930 176.300 0.167 0.000 1.135 440 R CA 0.566 56.759 56.100 0.155 0.000 0.967 440 R CB -1.056 29.344 30.300 0.167 0.000 0.861 440 R HN 0.370 nan 8.270 nan 0.000 0.442 441 L N 1.185 122.451 121.223 0.071 0.000 2.129 441 L HA -0.192 4.146 4.340 -0.004 0.000 0.212 441 L C 2.628 179.501 176.870 0.005 0.000 1.087 441 L CA 2.055 56.920 54.840 0.041 0.000 0.757 441 L CB -1.157 40.904 42.059 0.003 0.000 0.896 441 L HN 0.386 nan 8.230 nan 0.000 0.434 442 T N -3.399 111.154 114.554 -0.001 0.000 2.812 442 T HA -0.232 4.115 4.350 -0.004 0.000 0.264 442 T C 1.655 176.330 174.700 -0.041 0.000 1.042 442 T CA 1.188 63.276 62.100 -0.020 0.000 1.140 442 T CB -0.211 68.648 68.868 -0.015 0.000 0.870 442 T HN 0.396 nan 8.240 nan 0.000 0.445 443 E N 0.418 120.615 120.200 -0.004 0.000 2.150 443 E HA -0.076 4.272 4.350 -0.004 0.000 0.193 443 E C 2.111 178.612 176.600 -0.164 0.000 0.985 443 E CA 0.514 56.899 56.400 -0.025 0.000 0.814 443 E CB -0.203 29.583 29.700 0.142 0.000 0.752 443 E HN 0.372 nan 8.360 nan 0.000 0.466 444 L N 1.665 122.757 121.223 -0.219 0.000 2.046 444 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 444 L C 2.185 178.938 176.870 -0.195 0.000 1.077 444 L CA 1.696 56.311 54.840 -0.375 0.000 0.747 444 L CB -0.391 41.540 42.059 -0.213 0.000 0.896 444 L HN 0.053 nan 8.230 nan 0.000 0.432 445 R N -0.808 119.599 120.500 -0.155 0.000 2.159 445 R HA -0.160 4.177 4.340 -0.004 0.000 0.237 445 R C 2.060 178.143 176.300 -0.363 0.000 1.131 445 R CA 1.713 57.715 56.100 -0.163 0.000 0.982 445 R CB -1.065 29.176 30.300 -0.097 0.000 0.868 445 R HN 0.685 nan 8.270 nan 0.000 0.453 446 T N -1.618 112.652 114.554 -0.473 0.000 2.881 446 T HA -0.115 4.232 4.350 -0.004 0.000 0.270 446 T C 1.635 175.911 174.700 -0.706 0.000 1.068 446 T CA 0.904 62.525 62.100 -0.799 0.000 1.131 446 T CB -0.337 68.204 68.868 -0.544 0.000 0.871 446 T HN 0.092 nan 8.240 nan 0.000 0.479 447 F N 2.128 121.805 119.950 -0.456 0.000 2.451 447 F HA 0.151 4.676 4.527 -0.003 0.000 0.299 447 F C 2.370 178.063 175.800 -0.178 0.000 1.101 447 F CA 0.291 58.042 58.000 -0.414 0.000 1.436 447 F CB -0.504 38.039 39.000 -0.761 0.000 1.074 447 F HN 0.167 nan 8.300 nan 0.000 0.553 448 N N -0.406 118.281 118.700 -0.021 0.000 2.171 448 N HA -0.147 4.591 4.740 -0.004 0.000 0.184 448 N C 1.689 177.333 175.510 0.223 0.000 1.021 448 N CA 1.187 54.344 53.050 0.178 0.000 0.854 448 N CB -0.625 37.919 38.487 0.094 0.000 0.994 448 N HN 0.454 nan 8.380 nan 0.000 0.426 449 H N -0.683 118.320 119.070 -0.113 0.000 2.357 449 H HA -0.084 4.470 4.556 -0.004 0.000 0.296 449 H C 0.523 175.511 175.328 -0.568 0.000 1.108 449 H CA 1.178 57.009 56.048 -0.361 0.000 1.273 449 H CB 0.077 29.564 29.762 -0.458 0.000 1.367 449 H HN 0.406 nan 8.280 nan 0.000 0.498 450 H N -0.266 118.840 119.070 0.060 0.000 2.512 450 H HA 0.018 4.571 4.556 -0.004 0.000 0.276 450 H C 1.536 176.826 175.328 -0.064 0.000 1.126 450 H CA 0.148 56.190 56.048 -0.010 0.000 1.060 450 H CB 0.161 29.990 29.762 0.111 0.000 1.646 450 H HN 0.690 nan 8.280 nan 0.000 0.571 451 H N 0.079 119.242 119.070 0.156 0.000 2.353 451 H HA -0.072 4.482 4.556 -0.003 0.000 0.298 451 H C 1.906 177.459 175.328 0.374 0.000 1.103 451 H CA 1.291 57.529 56.048 0.318 0.000 1.293 451 H CB -0.209 29.687 29.762 0.224 0.000 1.372 451 H HN 0.234 nan 8.280 nan 0.000 0.501 452 A N 1.600 124.362 122.820 -0.097 0.000 1.877 452 A HA -0.209 4.108 4.320 -0.004 0.000 0.216 452 A C 2.297 179.921 177.584 0.067 0.000 1.186 452 A CA 1.850 53.906 52.037 0.032 0.000 0.620 452 A CB -0.503 18.424 19.000 -0.121 0.000 0.822 452 A HN 0.554 nan 8.150 nan 0.000 0.443 453 E N -0.573 119.647 120.200 0.034 0.000 2.204 453 E HA -0.095 4.252 4.350 -0.004 0.000 0.194 453 E C 1.946 178.541 176.600 -0.009 0.000 0.989 453 E CA 1.140 57.579 56.400 0.065 0.000 0.824 453 E CB -0.297 29.506 29.700 0.171 0.000 0.756 453 E HN 0.645 nan 8.360 nan 0.000 0.477 454 M N -0.111 119.397 119.600 -0.153 0.000 2.175 454 M HA -0.103 4.375 4.480 -0.004 0.000 0.264 454 M C 1.798 178.263 176.300 0.274 0.000 1.063 454 M CA 1.235 56.427 55.300 -0.179 0.000 1.119 454 M CB 0.017 32.584 32.600 -0.056 0.000 1.377 454 M HN 0.162 nan 8.290 nan 0.000 0.415 455 L N -1.067 120.332 121.223 0.294 0.000 2.095 455 L HA -0.129 4.209 4.340 -0.004 0.000 0.204 455 L C 2.443 179.629 176.870 0.528 0.000 1.080 455 L CA 0.525 55.635 54.840 0.451 0.000 0.759 455 L CB -0.540 41.690 42.059 0.286 0.000 0.914 455 L HN 0.316 nan 8.230 nan 0.000 0.439 456 M N 0.136 119.887 119.600 0.252 0.000 2.229 456 M HA -0.096 4.381 4.480 -0.004 0.000 0.264 456 M C 2.319 178.513 176.300 -0.175 0.000 1.063 456 M CA 1.527 56.784 55.300 -0.072 0.000 1.114 456 M CB -1.179 31.399 32.600 -0.037 0.000 1.387 456 M HN 0.315 nan 8.290 nan 0.000 0.420 457 S N -1.939 113.844 115.700 0.138 0.000 2.631 457 S HA -0.006 4.461 4.470 -0.004 0.000 0.217 457 S C 0.447 175.240 174.600 0.322 0.000 0.958 457 S CA -0.632 57.689 58.200 0.202 0.000 0.920 457 S CB -0.476 62.878 63.200 0.257 0.000 0.776 457 S HN 0.471 nan 8.310 nan 0.000 0.517 458 W N 3.666 125.119 121.300 0.255 0.000 2.223 458 W HA 0.132 4.790 4.660 -0.002 0.000 0.334 458 W C 0.025 176.645 176.519 0.167 0.000 1.334 458 W CA -0.271 57.215 57.345 0.236 0.000 1.246 458 W CB 0.381 30.000 29.460 0.264 0.000 1.184 458 W HN 0.215 nan 8.180 nan 0.000 0.563 459 R N 4.708 125.274 120.500 0.110 0.000 4.559 459 R HA 0.088 4.425 4.340 -0.004 0.000 0.177 459 R C -0.169 176.180 176.300 0.081 0.000 1.875 459 R CA 0.029 56.172 56.100 0.071 0.000 1.509 459 R CB -0.991 29.294 30.300 -0.024 0.000 1.395 459 R HN 0.243 nan 8.270 nan 0.000 0.830 460 V N -2.323 117.585 119.914 -0.010 0.000 3.040 460 V HA 0.313 4.431 4.120 -0.004 0.000 0.312 460 V C 0.613 176.564 176.094 -0.238 0.000 1.115 460 V CA -1.211 60.971 62.300 -0.196 0.000 0.998 460 V CB 2.206 33.762 31.823 -0.445 0.000 1.042 460 V HN 0.124 nan 8.190 nan 0.000 0.433 461 N N 0.849 119.436 118.700 -0.188 0.000 2.270 461 N HA 0.033 4.771 4.740 -0.004 0.000 0.181 461 N C -0.083 175.336 175.510 -0.152 0.000 1.016 461 N CA 1.262 54.244 53.050 -0.113 0.000 0.870 461 N CB -0.030 38.413 38.487 -0.073 0.000 0.979 461 N HN 0.916 nan 8.380 nan 0.000 0.431 462 D N -0.903 119.297 120.400 -0.333 0.000 2.819 462 D HA 0.238 4.876 4.640 -0.004 0.000 0.232 462 D C -1.458 174.417 176.300 -0.709 0.000 1.160 462 D CA -0.567 53.246 54.000 -0.311 0.000 0.858 462 D CB 0.895 41.600 40.800 -0.159 0.000 1.610 462 D HN -0.022 nan 8.370 nan 0.000 0.481 463 H N 1.238 120.090 119.070 -0.363 0.000 2.539 463 H HA 0.284 4.837 4.556 -0.005 0.000 0.247 463 H C -0.306 174.693 175.328 -0.547 0.000 1.363 463 H CA -0.565 55.129 56.048 -0.589 0.000 1.371 463 H CB 0.690 30.244 29.762 -0.346 0.000 1.438 463 H HN -0.054 nan 8.280 nan 0.000 0.523 464 K N 3.061 123.267 120.400 -0.324 0.000 2.227 464 K HA 0.341 4.659 4.320 -0.004 0.000 0.280 464 K C -1.251 175.099 176.600 -0.417 0.000 1.041 464 K CA -0.420 55.723 56.287 -0.241 0.000 0.905 464 K CB 0.493 32.932 32.500 -0.100 0.000 1.068 464 K HN 0.224 nan 8.250 nan 0.000 0.470 465 F N 0.579 120.572 119.950 0.071 0.000 2.598 465 F HA 0.266 4.790 4.527 -0.006 0.000 0.327 465 F C 0.826 176.609 175.800 -0.028 0.000 1.057 465 F CA -0.942 57.043 58.000 -0.025 0.000 0.957 465 F CB 1.576 40.564 39.000 -0.020 0.000 1.278 465 F HN 0.459 nan 8.300 nan 0.000 0.484 466 T N -1.622 113.016 114.554 0.139 0.000 2.899 466 T HA 0.261 4.608 4.350 -0.004 0.000 0.295 466 T C -2.084 172.670 174.700 0.089 0.000 1.033 466 T CA -1.647 60.495 62.100 0.070 0.000 1.084 466 T CB 1.373 70.252 68.868 0.018 0.000 0.979 466 T HN 0.282 nan 8.240 nan 0.000 0.532 467 P HA -0.087 nan 4.420 nan 0.000 0.216 467 P C 1.596 178.931 177.300 0.058 0.000 1.150 467 P CA 0.397 63.534 63.100 0.060 0.000 0.843 467 P CB -0.034 31.691 31.700 0.042 0.000 0.787 468 L N -1.218 120.036 121.223 0.051 0.000 2.056 468 L HA -0.104 4.233 4.340 -0.004 0.000 0.207 468 L C 2.191 179.113 176.870 0.087 0.000 1.078 468 L CA 1.693 56.567 54.840 0.055 0.000 0.749 468 L CB -1.258 40.825 42.059 0.041 0.000 0.901 468 L HN -0.100 nan 8.230 nan 0.000 0.433 469 L N -1.653 119.625 121.223 0.092 0.000 2.056 469 L HA -0.272 4.066 4.340 -0.004 0.000 0.207 469 L C 2.584 179.522 176.870 0.113 0.000 1.078 469 L CA 1.391 56.307 54.840 0.127 0.000 0.749 469 L CB -0.573 41.497 42.059 0.018 0.000 0.901 469 L HN 0.402 nan 8.230 nan 0.000 0.433 470 C N -0.300 119.035 119.300 0.059 0.000 2.413 470 C HA -0.200 4.258 4.460 -0.004 0.000 0.277 470 C C 2.654 177.681 174.990 0.062 0.000 1.265 470 C CA 0.854 59.889 59.018 0.028 0.000 1.752 470 C CB -0.732 27.046 27.740 0.064 0.000 1.998 470 C HN 0.508 nan 8.230 nan 0.000 0.489 471 E N 0.090 120.333 120.200 0.073 0.000 2.072 471 E HA -0.131 4.216 4.350 -0.004 0.000 0.191 471 E C 2.006 178.647 176.600 0.068 0.000 0.985 471 E CA 0.964 57.402 56.400 0.063 0.000 0.801 471 E CB 0.075 29.806 29.700 0.051 0.000 0.750 471 E HN 0.480 nan 8.360 nan 0.000 0.452 472 I N -0.310 120.317 120.570 0.095 0.000 2.296 472 I HA -0.101 4.066 4.170 -0.004 0.000 0.242 472 I C 0.878 176.977 176.117 -0.030 0.000 1.087 472 I CA 0.706 62.027 61.300 0.035 0.000 1.393 472 I CB -0.936 37.108 38.000 0.074 0.000 1.093 472 I HN 0.090 nan 8.210 nan 0.000 0.421 473 W N 1.462 122.729 121.300 -0.055 0.000 2.116 473 W HA 0.221 4.877 4.660 -0.007 0.000 0.374 473 W C 0.373 176.930 176.519 0.064 0.000 1.445 473 W CA -0.349 57.000 57.345 0.006 0.000 1.582 473 W CB 0.160 29.588 29.460 -0.053 0.000 1.263 473 W HN -0.067 nan 8.180 nan 0.000 0.683 474 D N 1.719 122.346 120.400 0.377 0.000 2.683 474 D HA 0.232 4.870 4.640 -0.004 0.000 0.309 474 D C -0.660 175.671 176.300 0.052 0.000 1.238 474 D CA 0.107 54.209 54.000 0.170 0.000 0.936 474 D CB 0.417 41.318 40.800 0.168 0.000 1.001 474 D HN 0.157 nan 8.370 nan 0.000 0.505 475 V N -1.232 118.664 119.914 -0.029 0.000 3.126 475 V HA 0.721 4.838 4.120 -0.004 0.000 0.314 475 V C -0.663 175.398 176.094 -0.055 0.000 1.138 475 V CA -0.824 61.388 62.300 -0.146 0.000 1.034 475 V CB 2.706 34.158 31.823 -0.619 0.000 1.075 475 V HN 0.197 nan 8.190 nan 0.000 0.442 476 Q N 0.000 119.832 119.800 0.053 0.000 2.315 476 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 476 Q CA 0.000 55.885 55.803 0.137 0.000 1.022 476 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481