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 1wa9_1_A DATA FIRST_RESID 237 DATA SEQUENCE EDSFCCVISM HDGIVLYTTP SITDVLGYPR DMWLGRSFID FVHLKDRATF DATA SEQUENCE ASQITTGIXX XXXXXXXXXX AKSTFCVMLR RYRGLKSGGF GVIGRPVSYE DATA SEQUENCE PFRLGLTFRE APEEARXXXX XXSNGTNMLL VICATPIKSS YKVPDEILSQ DATA SEQUENCE KSPKFAIRHT ATGIISHVDS AAVSALGYLP QDLIGRSIMD FYHHEDLSVM DATA SEQUENCE KETYETVMKK GQTAGASFCS KPYRFLIQNG CYVLLETEWT SFVNPWSRKL DATA SEQUENCE EFVVGHHRVF QGPKQCNVFE AAPTCKLKIS EEAQSRNTRI KEDIVKRLAE DATA SEQUENCE TVSRPSDTVK QEVSRRCQAL ASFMETLMDE VSRADL 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 237 E HA 0.000 nan 4.350 nan 0.000 0.291 237 E C 0.000 176.608 176.600 0.014 0.000 1.382 237 E CA 0.000 56.403 56.400 0.004 0.000 0.976 237 E CB 0.000 29.701 29.700 0.001 0.000 0.812 238 D N 1.745 122.162 120.400 0.029 0.000 2.434 238 D HA 0.346 4.986 4.640 -0.000 0.000 0.275 238 D C -0.317 176.036 176.300 0.088 0.000 1.172 238 D CA 0.073 54.101 54.000 0.046 0.000 0.916 238 D CB 0.598 41.425 40.800 0.045 0.000 1.041 238 D HN 0.380 nan 8.370 nan 0.000 0.501 239 S N 1.104 116.846 115.700 0.070 0.000 2.607 239 S HA 0.797 5.267 4.470 -0.000 0.000 0.272 239 S C -0.065 174.609 174.600 0.124 0.000 1.166 239 S CA -0.565 57.684 58.200 0.080 0.000 1.021 239 S CB 1.098 64.283 63.200 -0.026 0.000 1.113 239 S HN 0.333 nan 8.310 nan 0.000 0.531 240 F N -2.420 117.503 119.950 -0.044 0.000 2.693 240 F HA 0.791 5.318 4.527 -0.000 0.000 0.309 240 F C -1.369 174.353 175.800 -0.130 0.000 1.129 240 F CA -1.417 56.516 58.000 -0.111 0.000 0.948 240 F CB 0.474 39.367 39.000 -0.177 0.000 1.315 240 F HN 0.776 nan 8.300 nan 0.000 0.447 241 C N 0.742 119.963 119.300 -0.133 0.000 3.108 241 C HA 0.931 5.390 4.460 -0.000 0.000 0.321 241 C C -0.525 174.459 174.990 -0.011 0.000 1.357 241 C CA -0.609 58.255 59.018 -0.257 0.000 1.562 241 C CB 1.277 28.927 27.740 -0.150 0.000 2.003 241 C HN 1.285 nan 8.230 nan 0.000 0.460 242 C N -0.415 118.846 119.300 -0.064 0.000 3.239 242 C HA 0.850 5.310 4.460 -0.000 0.000 0.329 242 C C -1.349 173.625 174.990 -0.026 0.000 1.252 242 C CA -0.576 58.464 59.018 0.036 0.000 1.323 242 C CB 0.137 27.976 27.740 0.165 0.000 1.663 242 C HN 0.702 nan 8.230 nan 0.000 0.487 243 V N 3.318 123.265 119.914 0.054 0.000 2.384 243 V HA 0.579 4.699 4.120 -0.000 0.000 0.287 243 V C -0.331 175.791 176.094 0.047 0.000 1.020 243 V CA -0.262 62.062 62.300 0.039 0.000 0.850 243 V CB 1.254 33.161 31.823 0.141 0.000 0.987 243 V HN 0.758 nan 8.190 nan 0.000 0.436 244 I N 3.342 123.899 120.570 -0.022 0.000 2.493 244 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 244 I C 0.531 176.675 176.117 0.045 0.000 0.998 244 I CA -0.354 60.952 61.300 0.009 0.000 1.137 244 I CB 1.881 39.855 38.000 -0.043 0.000 1.310 244 I HN 0.681 nan 8.210 nan 0.000 0.445 245 S N 5.914 121.664 115.700 0.083 0.000 2.545 245 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 245 S C 0.677 175.350 174.600 0.121 0.000 1.299 245 S CA -0.470 57.796 58.200 0.110 0.000 1.048 245 S CB 0.669 63.950 63.200 0.135 0.000 0.938 245 S HN 0.496 nan 8.310 nan 0.000 0.496 246 M N 3.344 123.028 119.600 0.140 0.000 2.568 246 M HA 0.077 4.557 4.480 -0.000 0.000 0.226 246 M C 1.041 177.445 176.300 0.173 0.000 1.148 246 M CA 0.423 55.817 55.300 0.157 0.000 1.007 246 M CB -1.496 31.218 32.600 0.190 0.000 1.651 246 M HN 1.013 nan 8.290 nan 0.000 0.488 247 H N 1.096 120.210 119.070 0.073 0.000 2.344 247 H HA -0.049 4.507 4.556 -0.000 0.000 0.307 247 H C 1.175 176.537 175.328 0.056 0.000 1.057 247 H CA 2.470 58.553 56.048 0.059 0.000 1.373 247 H CB 0.360 30.151 29.762 0.049 0.000 1.421 247 H HN 0.376 nan 8.280 nan 0.000 0.532 248 D N -2.436 117.873 120.400 -0.152 0.000 2.473 248 D HA 0.205 4.845 4.640 -0.000 0.000 0.230 248 D C 1.546 177.825 176.300 -0.034 0.000 1.097 248 D CA 0.638 54.519 54.000 -0.198 0.000 0.861 248 D CB 0.285 40.997 40.800 -0.146 0.000 1.114 248 D HN 0.520 nan 8.370 nan 0.000 0.500 249 G N 0.932 109.756 108.800 0.040 0.000 2.159 249 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 249 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 249 G C 0.224 175.183 174.900 0.098 0.000 0.986 249 G CA 0.063 45.213 45.100 0.084 0.000 0.651 249 G HN 0.617 nan 8.290 nan 0.000 0.523 250 I N -0.037 120.579 120.570 0.078 0.000 2.396 250 I HA 0.744 4.914 4.170 -0.000 0.000 0.292 250 I C 1.179 177.353 176.117 0.096 0.000 0.999 250 I CA -1.130 60.219 61.300 0.082 0.000 1.310 250 I CB 1.511 39.542 38.000 0.051 0.000 1.404 250 I HN 0.325 nan 8.210 nan 0.000 0.496 251 V N 5.769 125.762 119.914 0.131 0.000 2.901 251 V HA -0.025 4.095 4.120 -0.000 0.000 0.307 251 V C 0.364 176.494 176.094 0.061 0.000 1.084 251 V CA 0.315 62.699 62.300 0.140 0.000 1.184 251 V CB 1.235 33.219 31.823 0.269 0.000 0.941 251 V HN 0.829 nan 8.190 nan 0.000 0.493 252 L N 4.016 125.258 121.223 0.032 0.000 2.653 252 L HA 0.582 4.922 4.340 -0.000 0.000 0.230 252 L C 0.019 176.625 176.870 -0.441 0.000 1.055 252 L CA 0.574 55.331 54.840 -0.138 0.000 0.880 252 L CB -0.270 41.812 42.059 0.037 0.000 1.195 252 L HN 0.838 nan 8.230 nan 0.000 0.492 253 Y N -1.813 118.505 120.300 0.029 0.000 2.597 253 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 253 Y C -0.210 175.691 175.900 0.001 0.000 1.097 253 Y CA -0.937 57.167 58.100 0.007 0.000 1.037 253 Y CB 2.095 40.551 38.460 -0.007 0.000 1.305 253 Y HN -0.383 nan 8.280 nan 0.000 0.463 254 T N 0.908 115.531 114.554 0.115 0.000 2.933 254 T HA 0.369 4.719 4.350 -0.000 0.000 0.305 254 T C -0.543 174.168 174.700 0.018 0.000 1.092 254 T CA -0.975 61.139 62.100 0.024 0.000 1.008 254 T CB 1.358 70.155 68.868 -0.119 0.000 1.102 254 T HN 0.719 nan 8.240 nan 0.000 0.469 255 T N 1.227 115.800 114.554 0.032 0.000 2.860 255 T HA 0.255 4.605 4.350 -0.000 0.000 0.299 255 T C -1.748 172.935 174.700 -0.028 0.000 1.045 255 T CA -1.253 60.858 62.100 0.017 0.000 1.071 255 T CB 0.518 69.409 68.868 0.038 0.000 0.985 255 T HN 0.160 nan 8.240 nan 0.000 0.537 256 P HA -0.127 nan 4.420 nan 0.000 0.215 256 P C 1.864 179.117 177.300 -0.078 0.000 1.153 256 P CA 1.512 64.579 63.100 -0.055 0.000 0.853 256 P CB -0.222 31.458 31.700 -0.033 0.000 0.788 257 S N -0.881 114.797 115.700 -0.036 0.000 2.488 257 S HA -0.184 4.286 4.470 -0.000 0.000 0.246 257 S C 1.905 176.435 174.600 -0.116 0.000 0.992 257 S CA 0.506 58.690 58.200 -0.026 0.000 0.963 257 S CB -1.435 61.795 63.200 0.051 0.000 0.754 257 S HN -0.011 nan 8.310 nan 0.000 0.519 258 I N 2.905 123.314 120.570 -0.268 0.000 2.145 258 I HA -0.227 3.943 4.170 -0.000 0.000 0.244 258 I C 2.254 178.063 176.117 -0.513 0.000 1.075 258 I CA 1.771 62.634 61.300 -0.729 0.000 1.332 258 I CB -1.660 35.826 38.000 -0.857 0.000 1.033 258 I HN 0.335 nan 8.210 nan 0.000 0.410 259 T N 0.135 114.507 114.554 -0.303 0.000 2.674 259 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 259 T C 1.462 176.096 174.700 -0.110 0.000 1.039 259 T CA 1.847 63.832 62.100 -0.191 0.000 1.150 259 T CB -0.352 68.427 68.868 -0.147 0.000 0.864 259 T HN 0.293 nan 8.240 nan 0.000 0.427 260 D N 0.010 120.364 120.400 -0.077 0.000 2.348 260 D HA -0.000 4.640 4.640 -0.000 0.000 0.216 260 D C 1.794 178.099 176.300 0.008 0.000 0.970 260 D CA 0.245 54.229 54.000 -0.025 0.000 0.889 260 D CB 0.133 40.926 40.800 -0.011 0.000 0.912 260 D HN 0.212 nan 8.370 nan 0.000 0.524 261 V N -0.471 119.445 119.914 0.003 0.000 2.788 261 V HA 0.099 4.218 4.120 -0.000 0.000 0.241 261 V C 1.622 177.801 176.094 0.141 0.000 1.083 261 V CA 0.549 62.913 62.300 0.108 0.000 1.103 261 V CB 0.354 32.312 31.823 0.226 0.000 0.800 261 V HN 0.188 nan 8.190 nan 0.000 0.476 262 L N 0.301 121.536 121.223 0.019 0.000 2.959 262 L HA 0.387 4.727 4.340 -0.000 0.000 0.259 262 L C 1.595 178.538 176.870 0.123 0.000 1.185 262 L CA 0.787 55.703 54.840 0.128 0.000 0.998 262 L CB 0.435 42.550 42.059 0.094 0.000 1.337 262 L HN 0.576 nan 8.230 nan 0.000 0.555 263 G N -0.194 108.621 108.800 0.025 0.000 2.196 263 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.268 263 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.268 263 G C 0.196 175.043 174.900 -0.089 0.000 0.975 263 G CA 0.334 45.437 45.100 0.005 0.000 0.648 263 G HN 0.356 nan 8.290 nan 0.000 0.538 264 Y N 1.053 121.206 120.300 -0.244 0.000 2.480 264 Y HA 0.389 4.939 4.550 -0.000 0.000 0.338 264 Y C -1.574 174.007 175.900 -0.532 0.000 1.220 264 Y CA -1.416 56.389 58.100 -0.492 0.000 1.430 264 Y CB 0.688 38.817 38.460 -0.551 0.000 1.311 264 Y HN 0.009 nan 8.280 nan 0.000 0.575 265 P HA 0.091 nan 4.420 nan 0.000 0.275 265 P C 0.155 177.321 177.300 -0.224 0.000 1.227 265 P CA -0.261 62.654 63.100 -0.308 0.000 0.781 265 P CB 0.969 32.481 31.700 -0.313 0.000 0.906 266 R N 3.672 124.063 120.500 -0.182 0.000 2.271 266 R HA -0.259 4.081 4.340 -0.000 0.000 0.235 266 R C 0.547 176.754 176.300 -0.155 0.000 1.112 266 R CA 2.455 58.458 56.100 -0.162 0.000 0.886 266 R CB -1.623 28.614 30.300 -0.104 0.000 0.934 266 R HN 0.421 nan 8.270 nan 0.000 0.420 267 D N -0.282 120.058 120.400 -0.100 0.000 2.336 267 D HA 0.034 4.674 4.640 -0.000 0.000 0.228 267 D C 1.372 177.660 176.300 -0.021 0.000 1.120 267 D CA 0.071 54.032 54.000 -0.065 0.000 0.839 267 D CB 0.087 40.859 40.800 -0.046 0.000 0.932 267 D HN 0.295 nan 8.370 nan 0.000 0.509 268 M N -0.784 118.802 119.600 -0.022 0.000 2.108 268 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 268 M C 1.253 177.712 176.300 0.266 0.000 1.066 268 M CA 1.427 56.789 55.300 0.103 0.000 1.107 268 M CB -0.163 32.512 32.600 0.124 0.000 1.356 268 M HN 0.212 nan 8.290 nan 0.000 0.406 269 W N 0.862 122.081 121.300 -0.136 0.000 2.436 269 W HA 0.096 4.756 4.660 -0.000 0.000 0.284 269 W C 0.586 177.069 176.519 -0.060 0.000 1.225 269 W CA -0.076 57.181 57.345 -0.146 0.000 1.271 269 W CB -1.035 28.195 29.460 -0.384 0.000 1.114 269 W HN 0.054 nan 8.180 nan 0.000 0.559 270 L N 1.463 122.771 121.223 0.142 0.000 2.700 270 L HA 0.093 4.433 4.340 -0.000 0.000 0.276 270 L C 1.558 178.451 176.870 0.038 0.000 1.200 270 L CA 1.405 56.267 54.840 0.037 0.000 0.951 270 L CB -1.034 40.995 42.059 -0.050 0.000 1.226 270 L HN 0.459 nan 8.230 nan 0.000 0.489 271 G N 2.691 111.509 108.800 0.030 0.000 2.232 271 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 271 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 271 G C 0.486 175.408 174.900 0.037 0.000 0.996 271 G CA -0.395 44.720 45.100 0.024 0.000 0.626 271 G HN 0.558 nan 8.290 nan 0.000 0.509 272 R N 0.652 121.191 120.500 0.064 0.000 2.549 272 R HA 0.596 4.936 4.340 -0.000 0.000 0.267 272 R C 0.354 176.677 176.300 0.039 0.000 1.045 272 R CA 0.230 56.356 56.100 0.043 0.000 1.115 272 R CB 1.186 31.537 30.300 0.084 0.000 1.121 272 R HN 0.296 nan 8.270 nan 0.000 0.543 273 S N 0.838 116.521 115.700 -0.028 0.000 2.523 273 S HA 0.014 4.484 4.470 -0.000 0.000 0.275 273 S C 0.934 175.516 174.600 -0.030 0.000 1.281 273 S CA -0.595 57.592 58.200 -0.022 0.000 1.050 273 S CB 0.331 63.486 63.200 -0.075 0.000 0.937 273 S HN 0.543 nan 8.310 nan 0.000 0.492 274 F N 6.086 125.986 119.950 -0.084 0.000 2.161 274 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 274 F C 1.639 177.334 175.800 -0.176 0.000 1.089 274 F CA 1.940 59.869 58.000 -0.118 0.000 1.282 274 F CB -0.494 38.464 39.000 -0.070 0.000 1.010 274 F HN 0.798 nan 8.300 nan 0.000 0.485 275 I N -1.547 118.831 120.570 -0.320 0.000 2.264 275 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 275 I C 1.666 177.498 176.117 -0.474 0.000 1.111 275 I CA 1.634 62.675 61.300 -0.432 0.000 1.382 275 I CB -1.221 36.643 38.000 -0.227 0.000 1.060 275 I HN -0.050 nan 8.210 nan 0.000 0.418 276 D N 1.398 121.484 120.400 -0.523 0.000 2.322 276 D HA -0.176 4.464 4.640 -0.000 0.000 0.210 276 D C 1.543 177.292 176.300 -0.918 0.000 0.983 276 D CA 1.531 55.109 54.000 -0.703 0.000 0.902 276 D CB -0.308 39.977 40.800 -0.858 0.000 0.905 276 D HN 0.536 nan 8.370 nan 0.000 0.483 277 F N -0.543 119.053 119.950 -0.591 0.000 2.678 277 F HA 0.159 4.686 4.527 -0.000 0.000 0.305 277 F C 0.618 176.242 175.800 -0.293 0.000 1.090 277 F CA -0.256 57.458 58.000 -0.478 0.000 1.272 277 F CB 0.518 39.051 39.000 -0.779 0.000 1.060 277 F HN -0.322 nan 8.300 nan 0.000 0.576 278 V N 1.292 121.056 119.914 -0.251 0.000 2.370 278 V HA 0.110 4.230 4.120 -0.000 0.000 0.279 278 V C 0.329 176.438 176.094 0.025 0.000 1.029 278 V CA -1.036 61.192 62.300 -0.120 0.000 0.870 278 V CB 0.433 32.069 31.823 -0.313 0.000 0.984 278 V HN 0.139 nan 8.190 nan 0.000 0.451 279 H N 4.889 123.968 119.070 0.015 0.000 3.140 279 H HA -0.055 4.501 4.556 -0.000 0.000 0.316 279 H C 1.025 176.275 175.328 -0.130 0.000 0.986 279 H CA 0.334 56.260 56.048 -0.204 0.000 1.397 279 H CB 0.825 30.336 29.762 -0.418 0.000 1.377 279 H HN 0.617 nan 8.280 nan 0.000 0.585 280 L N 5.627 126.883 121.223 0.055 0.000 2.189 280 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 280 L C 1.968 178.945 176.870 0.179 0.000 1.097 280 L CA 2.454 57.349 54.840 0.092 0.000 0.764 280 L CB -0.447 41.606 42.059 -0.010 0.000 0.900 280 L HN 0.724 nan 8.230 nan 0.000 0.436 281 K N -1.905 118.686 120.400 0.320 0.000 2.365 281 K HA -0.059 4.261 4.320 -0.000 0.000 0.197 281 K C 0.920 177.532 176.600 0.020 0.000 1.042 281 K CA 1.181 57.489 56.287 0.035 0.000 0.987 281 K CB -0.019 32.353 32.500 -0.212 0.000 0.779 281 K HN 0.186 nan 8.250 nan 0.000 0.484 282 D N 0.885 121.324 120.400 0.066 0.000 2.369 282 D HA 0.071 4.710 4.640 -0.000 0.000 0.211 282 D C 1.275 177.682 176.300 0.179 0.000 1.077 282 D CA 0.073 54.144 54.000 0.118 0.000 0.842 282 D CB 0.275 41.160 40.800 0.142 0.000 0.947 282 D HN 0.233 nan 8.370 nan 0.000 0.509 283 R N 1.039 121.619 120.500 0.134 0.000 2.120 283 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 283 R C 2.139 178.556 176.300 0.195 0.000 1.123 283 R CA 1.198 57.388 56.100 0.151 0.000 0.975 283 R CB -0.155 30.186 30.300 0.070 0.000 0.866 283 R HN 0.063 nan 8.270 nan 0.000 0.446 284 A N 0.688 123.586 122.820 0.129 0.000 1.858 284 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 284 A C 2.217 179.855 177.584 0.090 0.000 1.190 284 A CA 1.941 54.033 52.037 0.093 0.000 0.617 284 A CB -0.951 18.083 19.000 0.056 0.000 0.827 284 A HN 0.237 nan 8.150 nan 0.000 0.443 285 T N -0.809 113.807 114.554 0.104 0.000 2.684 285 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 285 T C 1.618 176.331 174.700 0.023 0.000 1.036 285 T CA 1.749 63.885 62.100 0.060 0.000 1.148 285 T CB -0.439 68.513 68.868 0.139 0.000 0.863 285 T HN 0.469 nan 8.240 nan 0.000 0.436 286 F N 1.961 121.965 119.950 0.091 0.000 2.095 286 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 286 F C 2.414 178.239 175.800 0.042 0.000 1.104 286 F CA 1.196 59.295 58.000 0.165 0.000 1.232 286 F CB -0.571 38.620 39.000 0.318 0.000 0.987 286 F HN 0.144 nan 8.300 nan 0.000 0.475 287 A N -0.876 122.077 122.820 0.222 0.000 1.902 287 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 287 A C 2.331 179.865 177.584 -0.083 0.000 1.181 287 A CA 1.811 53.901 52.037 0.088 0.000 0.623 287 A CB -1.502 17.580 19.000 0.136 0.000 0.818 287 A HN 0.458 nan 8.150 nan 0.000 0.443 288 S N -1.010 114.630 115.700 -0.099 0.000 2.387 288 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 288 S C 2.180 176.632 174.600 -0.246 0.000 1.035 288 S CA 1.836 59.947 58.200 -0.149 0.000 1.014 288 S CB -0.359 62.756 63.200 -0.141 0.000 0.836 288 S HN 0.606 nan 8.310 nan 0.000 0.466 289 Q N 0.867 120.411 119.800 -0.425 0.000 2.020 289 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 289 Q C 2.033 177.869 176.000 -0.273 0.000 0.974 289 Q CA 1.020 56.517 55.803 -0.509 0.000 0.829 289 Q CB -0.649 27.426 28.738 -1.105 0.000 0.894 289 Q HN 0.767 nan 8.270 nan 0.000 0.433 290 I N -0.909 119.493 120.570 -0.280 0.000 3.684 290 I HA 0.085 4.255 4.170 -0.000 0.000 0.308 290 I C 0.657 176.761 176.117 -0.021 0.000 1.263 290 I CA 0.833 62.130 61.300 -0.005 0.000 1.174 290 I CB -0.690 37.314 38.000 0.005 0.000 1.021 290 I HN -0.113 nan 8.210 nan 0.000 0.451 291 T N 0.967 115.463 114.554 -0.097 0.000 3.019 291 T HA 0.039 4.388 4.350 -0.000 0.000 0.247 291 T C 1.354 175.982 174.700 -0.120 0.000 0.992 291 T CA 1.181 63.227 62.100 -0.089 0.000 1.036 291 T CB 0.213 69.042 68.868 -0.065 0.000 1.063 291 T HN 0.606 nan 8.240 nan 0.000 0.476 292 T N -0.520 113.957 114.554 -0.128 0.000 3.284 292 T HA 0.526 4.876 4.350 -0.000 0.000 0.249 292 T C 1.102 175.720 174.700 -0.137 0.000 0.944 292 T CA 0.275 62.301 62.100 -0.123 0.000 0.919 292 T CB 0.081 68.883 68.868 -0.111 0.000 1.089 292 T HN 0.257 nan 8.240 nan 0.000 0.576 293 G N 0.422 109.104 108.800 -0.196 0.000 3.193 293 G HA2 0.268 4.228 3.960 -0.000 0.000 0.183 293 G HA3 0.268 4.228 3.960 -0.000 0.000 0.183 293 G C 0.069 174.545 174.900 -0.706 0.000 1.254 293 G CA -0.280 44.667 45.100 -0.254 0.000 0.898 293 G HN 0.525 nan 8.290 nan 0.000 0.816 308 K N 1.312 121.727 120.400 0.025 0.000 2.262 308 K HA 0.583 4.903 4.320 -0.000 0.000 0.282 308 K C 0.501 177.128 176.600 0.045 0.000 1.066 308 K CA 0.361 56.671 56.287 0.038 0.000 0.901 308 K CB 0.786 33.310 32.500 0.040 0.000 1.089 308 K HN 0.870 nan 8.250 nan 0.000 0.476 309 S N 1.480 117.216 115.700 0.060 0.000 2.655 309 S HA 0.532 5.002 4.470 -0.000 0.000 0.265 309 S C 0.012 174.687 174.600 0.124 0.000 1.240 309 S CA -0.710 57.537 58.200 0.078 0.000 0.986 309 S CB 0.998 64.240 63.200 0.071 0.000 0.985 309 S HN 0.649 nan 8.310 nan 0.000 0.562 310 T N -1.342 113.299 114.554 0.145 0.000 2.903 310 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 310 T C -0.704 174.161 174.700 0.275 0.000 1.093 310 T CA -0.991 61.208 62.100 0.165 0.000 1.002 310 T CB 0.963 69.858 68.868 0.045 0.000 1.127 310 T HN 0.814 nan 8.240 nan 0.000 0.488 311 F N -1.310 118.668 119.950 0.046 0.000 2.691 311 F HA 0.898 5.425 4.527 -0.000 0.000 0.334 311 F C -0.922 174.934 175.800 0.094 0.000 1.107 311 F CA -1.431 56.604 58.000 0.058 0.000 0.991 311 F CB 0.702 39.734 39.000 0.053 0.000 1.400 311 F HN 0.716 nan 8.300 nan 0.000 0.503 312 C N 1.073 120.493 119.300 0.201 0.000 2.454 312 C HA 0.938 5.398 4.460 -0.000 0.000 0.336 312 C C -0.341 174.756 174.990 0.178 0.000 1.189 312 C CA -0.720 58.358 59.018 0.100 0.000 1.877 312 C CB 1.422 29.227 27.740 0.109 0.000 2.348 312 C HN 0.765 nan 8.230 nan 0.000 0.508 313 V N 2.743 122.745 119.914 0.146 0.000 3.167 313 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 313 V C -1.448 174.771 176.094 0.208 0.000 1.379 313 V CA -0.453 61.965 62.300 0.196 0.000 1.019 313 V CB 2.323 34.287 31.823 0.235 0.000 1.115 313 V HN 0.820 nan 8.190 nan 0.000 0.442 314 M N 4.883 124.601 119.600 0.196 0.000 2.157 314 M HA 0.550 5.030 4.480 -0.000 0.000 0.354 314 M C -0.760 175.791 176.300 0.418 0.000 1.170 314 M CA -0.051 55.407 55.300 0.265 0.000 1.060 314 M CB 0.828 33.518 32.600 0.150 0.000 1.615 314 M HN 0.365 nan 8.290 nan 0.000 0.460 315 L N 3.905 125.446 121.223 0.530 0.000 2.334 315 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 315 L C 0.424 177.573 176.870 0.465 0.000 1.013 315 L CA -1.011 54.105 54.840 0.461 0.000 0.816 315 L CB 1.878 44.108 42.059 0.284 0.000 1.278 315 L HN 0.668 nan 8.230 nan 0.000 0.431 316 R N 2.240 122.881 120.500 0.235 0.000 2.297 316 R HA 0.493 4.833 4.340 -0.000 0.000 0.308 316 R C -0.425 175.994 176.300 0.198 0.000 1.029 316 R CA -0.791 55.180 56.100 -0.215 0.000 0.929 316 R CB 1.060 30.904 30.300 -0.761 0.000 1.046 316 R HN 0.574 nan 8.270 nan 0.000 0.461 317 R N 1.415 121.973 120.500 0.096 0.000 2.893 317 R HA -0.061 4.278 4.340 -0.000 0.000 0.279 317 R C -0.421 175.881 176.300 0.004 0.000 1.076 317 R CA -0.078 56.113 56.100 0.151 0.000 1.203 317 R CB 0.092 30.416 30.300 0.040 0.000 1.137 317 R HN 0.606 nan 8.270 nan 0.000 0.541 318 Y N 0.308 120.358 120.300 -0.416 0.000 2.326 318 Y HA 0.202 4.752 4.550 -0.000 0.000 0.337 318 Y C 0.558 176.243 175.900 -0.360 0.000 1.023 318 Y CA -0.142 57.480 58.100 -0.796 0.000 1.143 318 Y CB 0.751 38.467 38.460 -1.240 0.000 1.183 318 Y HN 0.471 nan 8.280 nan 0.000 0.485 319 R N 2.804 122.719 120.500 -0.975 0.000 2.707 319 R HA 0.123 4.463 4.340 -0.000 0.000 0.101 319 R C -0.021 175.877 176.300 -0.671 0.000 0.851 319 R CA 0.518 56.168 56.100 -0.751 0.000 2.367 319 R CB 0.252 30.334 30.300 -0.363 0.000 1.548 319 R HN 0.771 nan 8.270 nan 0.000 0.505 320 G N 2.386 110.890 108.800 -0.494 0.000 2.322 320 G HA2 0.549 4.509 3.960 -0.000 0.000 0.309 320 G HA3 0.549 4.509 3.960 -0.000 0.000 0.309 320 G C -0.470 174.323 174.900 -0.178 0.000 1.121 320 G CA -0.104 44.829 45.100 -0.280 0.000 0.886 320 G HN -0.041 nan 8.290 nan 0.000 0.447 321 L N 1.574 122.732 121.223 -0.108 0.000 2.485 321 L HA 0.551 4.891 4.340 -0.000 0.000 0.245 321 L C 1.264 178.127 176.870 -0.011 0.000 1.137 321 L CA -0.768 54.089 54.840 0.028 0.000 0.954 321 L CB 1.818 43.952 42.059 0.124 0.000 1.560 321 L HN 0.546 nan 8.230 nan 0.000 0.403 322 K N 0.077 120.481 120.400 0.007 0.000 2.063 322 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 322 K C 1.472 178.042 176.600 -0.051 0.000 1.048 322 K CA 2.357 58.632 56.287 -0.020 0.000 0.928 322 K CB 0.023 32.515 32.500 -0.014 0.000 0.713 322 K HN 0.548 nan 8.250 nan 0.000 0.442 323 S N -1.622 114.031 115.700 -0.079 0.000 2.523 323 S HA 0.294 4.764 4.470 -0.000 0.000 0.217 323 S C 1.080 175.605 174.600 -0.125 0.000 0.996 323 S CA 0.080 58.209 58.200 -0.119 0.000 0.921 323 S CB 0.850 63.929 63.200 -0.200 0.000 0.829 323 S HN 0.599 nan 8.310 nan 0.000 0.495 324 G N 1.610 110.342 108.800 -0.114 0.000 5.306 324 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.318 324 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.318 324 G C 0.337 175.151 174.900 -0.144 0.000 1.413 324 G CA 0.013 45.037 45.100 -0.127 0.000 0.981 324 G HN 1.527 nan 8.290 nan 0.000 0.788 325 G N -0.667 108.064 108.800 -0.116 0.000 2.219 325 G HA2 0.615 4.575 3.960 -0.000 0.000 0.304 325 G HA3 0.615 4.575 3.960 -0.000 0.000 0.304 325 G C -0.516 174.441 174.900 0.095 0.000 1.712 325 G CA 0.070 45.135 45.100 -0.058 0.000 0.905 325 G HN 1.604 nan 8.290 nan 0.000 0.706 326 F N 1.779 121.717 119.950 -0.020 0.000 2.421 326 F HA 0.789 5.316 4.527 -0.000 0.000 0.337 326 F C 0.986 176.777 175.800 -0.015 0.000 1.105 326 F CA -0.461 57.529 58.000 -0.016 0.000 1.049 326 F CB 1.887 40.881 39.000 -0.010 0.000 1.139 326 F HN 1.537 nan 8.300 nan 0.000 0.479 327 G N 2.131 111.003 108.800 0.120 0.000 3.597 327 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 327 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 327 G C -0.336 174.576 174.900 0.020 0.000 1.792 327 G CA -0.357 44.741 45.100 -0.004 0.000 1.219 327 G HN 0.763 nan 8.290 nan 0.000 0.577 328 V N 4.536 124.466 119.914 0.027 0.000 2.928 328 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 328 V C 1.653 177.756 176.094 0.015 0.000 1.105 328 V CA 0.303 62.613 62.300 0.016 0.000 1.223 328 V CB 0.560 32.394 31.823 0.017 0.000 0.930 328 V HN 0.918 nan 8.190 nan 0.000 0.499 329 I N 2.646 123.218 120.570 0.003 0.000 2.683 329 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 329 I C 1.190 177.299 176.117 -0.012 0.000 1.175 329 I CA 0.550 61.848 61.300 -0.002 0.000 1.429 329 I CB -1.427 36.570 38.000 -0.005 0.000 1.371 329 I HN 0.834 nan 8.210 nan 0.000 0.569 330 G N 6.887 115.678 108.800 -0.015 0.000 2.416 330 G HA2 -0.262 3.698 3.960 -0.000 0.000 1.014 330 G HA3 -0.262 3.698 3.960 -0.000 0.000 1.014 330 G C 0.316 175.184 174.900 -0.054 0.000 1.403 330 G CA 1.163 46.244 45.100 -0.032 0.000 0.851 330 G HN 1.324 nan 8.290 nan 0.000 0.525 331 R N -1.069 119.393 120.500 -0.063 0.000 2.983 331 R HA 0.299 4.639 4.340 -0.000 0.000 0.290 331 R C -3.439 172.817 176.300 -0.073 0.000 1.327 331 R CA -1.370 54.679 56.100 -0.085 0.000 1.062 331 R CB 0.316 30.531 30.300 -0.141 0.000 1.307 331 R HN 0.327 nan 8.270 nan 0.000 0.389 332 P HA 0.052 nan 4.420 nan 0.000 0.263 332 P C 0.254 177.531 177.300 -0.039 0.000 1.601 332 P CA -0.456 62.626 63.100 -0.030 0.000 1.161 332 P CB 0.740 32.434 31.700 -0.009 0.000 1.730 333 V N 3.586 123.464 119.914 -0.061 0.000 2.703 333 V HA -0.045 4.075 4.120 -0.000 0.000 0.300 333 V C 0.488 176.546 176.094 -0.060 0.000 1.063 333 V CA 1.099 63.340 62.300 -0.098 0.000 1.240 333 V CB -0.679 31.080 31.823 -0.107 0.000 0.845 333 V HN 0.713 nan 8.190 nan 0.000 0.476 334 S N 6.679 122.321 115.700 -0.097 0.000 2.638 334 S HA 0.811 5.281 4.470 -0.000 0.000 0.302 334 S C -1.130 173.421 174.600 -0.082 0.000 1.096 334 S CA -0.792 57.412 58.200 0.006 0.000 0.953 334 S CB 1.881 65.111 63.200 0.048 0.000 1.107 334 S HN 0.563 nan 8.310 nan 0.000 0.503 335 Y N -0.181 120.182 120.300 0.105 0.000 2.499 335 Y HA 0.595 5.145 4.550 -0.000 0.000 0.347 335 Y C 0.133 176.096 175.900 0.105 0.000 0.987 335 Y CA -0.757 57.433 58.100 0.150 0.000 1.044 335 Y CB 2.157 40.735 38.460 0.197 0.000 1.245 335 Y HN 0.721 nan 8.280 nan 0.000 0.461 336 E N 3.450 123.830 120.200 0.301 0.000 2.317 336 E HA 0.336 4.686 4.350 -0.000 0.000 0.270 336 E C -2.911 173.664 176.600 -0.042 0.000 0.885 336 E CA -2.591 53.836 56.400 0.044 0.000 0.760 336 E CB 2.432 32.126 29.700 -0.010 0.000 1.227 336 E HN 0.214 nan 8.360 nan 0.000 0.434 337 P HA 0.146 nan 4.420 nan 0.000 0.271 337 P C -1.117 175.888 177.300 -0.493 0.000 1.220 337 P CA 0.195 63.052 63.100 -0.404 0.000 0.768 337 P CB 0.301 31.511 31.700 -0.818 0.000 0.848 338 F N 1.702 121.615 119.950 -0.062 0.000 2.588 338 F HA 0.466 4.993 4.527 -0.000 0.000 0.310 338 F C 0.781 176.536 175.800 -0.074 0.000 1.082 338 F CA -1.026 56.951 58.000 -0.038 0.000 0.929 338 F CB 2.272 41.285 39.000 0.022 0.000 1.254 338 F HN 0.141 nan 8.300 nan 0.000 0.455 339 R N 2.115 122.680 120.500 0.109 0.000 2.297 339 R HA 0.730 5.070 4.340 -0.000 0.000 0.308 339 R C -1.858 174.396 176.300 -0.076 0.000 1.029 339 R CA -0.237 55.856 56.100 -0.012 0.000 0.929 339 R CB 0.557 30.852 30.300 -0.009 0.000 1.046 339 R HN 0.553 nan 8.270 nan 0.000 0.461 340 L N 2.581 123.636 121.223 -0.280 0.000 2.342 340 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 340 L C 0.162 176.874 176.870 -0.263 0.000 1.008 340 L CA -0.328 54.309 54.840 -0.338 0.000 0.818 340 L CB 2.339 44.073 42.059 -0.542 0.000 1.296 340 L HN 0.818 nan 8.230 nan 0.000 0.427 341 G N 3.194 111.901 108.800 -0.156 0.000 2.605 341 G HA2 0.587 4.547 3.960 -0.000 0.000 0.304 341 G HA3 0.587 4.547 3.960 -0.000 0.000 0.304 341 G C -0.711 174.155 174.900 -0.057 0.000 1.333 341 G CA -0.456 44.607 45.100 -0.062 0.000 0.973 341 G HN 0.396 nan 8.290 nan 0.000 0.507 342 L N 1.349 122.587 121.223 0.024 0.000 2.453 342 L HA 0.641 4.981 4.340 -0.000 0.000 0.261 342 L C 0.212 177.035 176.870 -0.078 0.000 1.179 342 L CA -0.206 54.596 54.840 -0.064 0.000 0.813 342 L CB 1.374 43.451 42.059 0.030 0.000 1.110 342 L HN 0.398 nan 8.230 nan 0.000 0.466 343 T N 1.330 115.745 114.554 -0.232 0.000 4.111 343 T HA 0.335 4.685 4.350 -0.000 0.000 0.346 343 T C -0.734 173.832 174.700 -0.222 0.000 0.893 343 T CA -0.568 61.471 62.100 -0.103 0.000 1.011 343 T CB 0.343 69.161 68.868 -0.084 0.000 1.094 343 T HN 0.116 nan 8.240 nan 0.000 0.467 344 F N 2.057 121.994 119.950 -0.021 0.000 2.377 344 F HA 0.847 5.374 4.527 -0.000 0.000 0.328 344 F C 0.733 176.524 175.800 -0.015 0.000 1.094 344 F CA -0.713 57.277 58.000 -0.016 0.000 1.093 344 F CB 1.103 40.093 39.000 -0.016 0.000 1.214 344 F HN 0.235 nan 8.300 nan 0.000 0.518 345 R N 1.398 121.984 120.500 0.143 0.000 2.563 345 R HA 0.132 4.472 4.340 -0.000 0.000 0.262 345 R C -1.249 175.089 176.300 0.064 0.000 1.128 345 R CA -0.776 55.369 56.100 0.074 0.000 0.969 345 R CB 1.296 31.610 30.300 0.022 0.000 1.251 345 R HN 0.722 nan 8.270 nan 0.000 0.442 346 E N 2.435 122.665 120.200 0.050 0.000 2.414 346 E HA 0.343 4.693 4.350 -0.000 0.000 0.263 346 E C -0.717 175.898 176.600 0.025 0.000 1.000 346 E CA -0.009 56.415 56.400 0.040 0.000 0.914 346 E CB 0.747 30.463 29.700 0.027 0.000 0.948 346 E HN 0.608 nan 8.360 nan 0.000 0.444 347 A N 6.403 129.240 122.820 0.029 0.000 2.409 347 A HA 0.295 4.615 4.320 -0.000 0.000 0.267 347 A C -2.097 175.493 177.584 0.010 0.000 1.127 347 A CA -1.317 50.732 52.037 0.020 0.000 0.795 347 A CB 0.152 19.172 19.000 0.033 0.000 1.061 347 A HN 0.545 nan 8.150 nan 0.000 0.502 348 P HA 0.185 nan 4.420 nan 0.000 0.271 348 P C -0.415 176.885 177.300 -0.000 0.000 1.216 348 P CA 0.010 63.107 63.100 -0.004 0.000 0.771 348 P CB 0.733 32.424 31.700 -0.015 0.000 0.864 349 E N 1.615 121.815 120.200 -0.001 0.000 2.408 349 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 349 E C 0.698 177.298 176.600 0.000 0.000 1.110 349 E CA 0.433 56.833 56.400 -0.001 0.000 0.929 349 E CB 0.283 29.982 29.700 -0.002 0.000 0.971 349 E HN 0.453 nan 8.360 nan 0.000 0.438 350 E N -0.402 119.799 120.200 0.002 0.000 2.676 350 E HA 0.387 4.737 4.350 -0.000 0.000 0.222 350 E C -0.604 175.998 176.600 0.003 0.000 0.968 350 E CA -0.192 56.210 56.400 0.004 0.000 1.090 350 E CB 1.177 30.883 29.700 0.010 0.000 1.066 350 E HN 0.399 nan 8.360 nan 0.000 0.496 351 A N 0.688 123.509 122.820 0.001 0.000 2.533 351 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 351 A C -0.776 176.807 177.584 -0.001 0.000 1.228 351 A CA -0.690 51.347 52.037 0.000 0.000 0.689 351 A CB 1.013 20.014 19.000 0.001 0.000 1.303 351 A HN 0.069 nan 8.150 nan 0.000 0.444 360 N N 1.786 120.484 118.700 -0.004 0.000 2.237 360 N HA 0.244 4.984 4.740 -0.000 0.000 0.245 360 N C 0.338 175.847 175.510 -0.002 0.000 1.239 360 N CA 1.819 54.867 53.050 -0.003 0.000 0.842 360 N CB 0.302 38.788 38.487 -0.001 0.000 1.089 360 N HN 0.895 nan 8.380 nan 0.000 0.454 361 G N 1.224 110.023 108.800 -0.001 0.000 3.199 361 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.680 361 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.680 361 G C -0.204 174.698 174.900 0.003 0.000 1.197 361 G CA -0.240 44.861 45.100 0.003 0.000 1.143 361 G HN 0.712 nan 8.290 nan 0.000 0.492 362 T N 0.729 115.287 114.554 0.006 0.000 2.902 362 T HA 0.309 4.659 4.350 -0.000 0.000 0.301 362 T C 0.794 175.506 174.700 0.020 0.000 1.012 362 T CA 0.504 62.610 62.100 0.010 0.000 1.151 362 T CB 0.211 69.086 68.868 0.010 0.000 0.946 362 T HN 0.987 nan 8.240 nan 0.000 0.542 363 N N 5.113 123.824 118.700 0.019 0.000 2.462 363 N HA 0.344 5.084 4.740 -0.000 0.000 0.242 363 N C -0.327 175.214 175.510 0.051 0.000 1.010 363 N CA -0.527 52.539 53.050 0.027 0.000 0.939 363 N CB 0.454 38.942 38.487 0.001 0.000 1.127 363 N HN 0.536 nan 8.380 nan 0.000 0.509 364 M N 2.855 122.504 119.600 0.082 0.000 2.114 364 M HA 0.518 4.998 4.480 -0.000 0.000 0.280 364 M C -1.153 175.214 176.300 0.112 0.000 1.209 364 M CA -0.510 54.858 55.300 0.113 0.000 1.044 364 M CB 0.484 33.184 32.600 0.165 0.000 1.404 364 M HN 0.523 nan 8.290 nan 0.000 0.499 365 L N 1.348 122.640 121.223 0.116 0.000 2.562 365 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 365 L C -1.865 174.988 176.870 -0.029 0.000 0.949 365 L CA -0.291 54.583 54.840 0.056 0.000 0.879 365 L CB 1.815 43.896 42.059 0.037 0.000 1.278 365 L HN 0.630 nan 8.230 nan 0.000 0.404 366 L N 5.263 126.420 121.223 -0.110 0.000 2.275 366 L HA 0.718 5.058 4.340 -0.000 0.000 0.288 366 L C -1.025 175.679 176.870 -0.277 0.000 1.046 366 L CA -0.117 54.512 54.840 -0.353 0.000 0.805 366 L CB 1.508 43.322 42.059 -0.407 0.000 1.193 366 L HN 0.363 nan 8.230 nan 0.000 0.426 367 V N 7.211 126.938 119.914 -0.310 0.000 2.334 367 V HA 0.409 4.529 4.120 -0.000 0.000 0.281 367 V C 0.105 176.043 176.094 -0.259 0.000 1.016 367 V CA -0.301 61.866 62.300 -0.221 0.000 0.832 367 V CB 1.150 32.882 31.823 -0.152 0.000 0.999 367 V HN 0.619 nan 8.190 nan 0.000 0.439 368 I N 4.561 124.964 120.570 -0.278 0.000 2.392 368 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 368 I C -0.027 175.909 176.117 -0.302 0.000 0.985 368 I CA -0.139 60.986 61.300 -0.292 0.000 1.221 368 I CB 1.523 39.289 38.000 -0.390 0.000 1.366 368 I HN 0.623 nan 8.210 nan 0.000 0.467 369 C N 6.640 125.769 119.300 -0.285 0.000 2.335 369 C HA 0.839 5.299 4.460 -0.000 0.000 0.318 369 C C 0.240 175.016 174.990 -0.358 0.000 1.150 369 C CA -0.389 58.431 59.018 -0.329 0.000 1.466 369 C CB -0.756 26.861 27.740 -0.205 0.000 2.024 369 C HN 0.837 nan 8.230 nan 0.000 0.429 370 A N 4.441 126.895 122.820 -0.610 0.000 2.305 370 A HA 0.802 5.122 4.320 -0.000 0.000 0.322 370 A C 0.061 177.537 177.584 -0.181 0.000 1.187 370 A CA -0.146 51.629 52.037 -0.436 0.000 0.825 370 A CB 0.955 19.555 19.000 -0.666 0.000 1.164 370 A HN 1.086 nan 8.150 nan 0.000 0.498 371 T N 3.554 118.209 114.554 0.167 0.000 2.928 371 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 371 T C -3.094 171.750 174.700 0.240 0.000 1.000 371 T CA -1.851 60.397 62.100 0.247 0.000 0.989 371 T CB 1.597 70.501 68.868 0.060 0.000 1.005 371 T HN 0.454 nan 8.240 nan 0.000 0.442 372 P HA 0.127 nan 4.420 nan 0.000 0.263 372 P C -0.549 176.584 177.300 -0.278 0.000 1.175 372 P CA 0.069 62.868 63.100 -0.503 0.000 0.761 372 P CB 0.458 31.969 31.700 -0.315 0.000 0.794 373 I N 3.685 124.045 120.570 -0.349 0.000 2.328 373 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 373 I C 1.131 177.207 176.117 -0.068 0.000 1.012 373 I CA -0.796 60.413 61.300 -0.152 0.000 1.195 373 I CB 0.787 38.719 38.000 -0.113 0.000 1.350 373 I HN 0.269 nan 8.210 nan 0.000 0.464 374 K N 4.179 124.573 120.400 -0.009 0.000 2.118 374 K HA 0.484 4.804 4.320 -0.000 0.000 0.267 374 K C 0.029 176.672 176.600 0.071 0.000 0.991 374 K CA -0.583 55.730 56.287 0.043 0.000 0.916 374 K CB 1.807 34.297 32.500 -0.016 0.000 1.041 374 K HN 0.405 nan 8.250 nan 0.000 0.455 375 S N 0.748 116.489 115.700 0.068 0.000 2.589 375 S HA 0.023 4.493 4.470 -0.000 0.000 0.265 375 S C 0.103 174.541 174.600 -0.271 0.000 1.342 375 S CA -0.511 57.580 58.200 -0.182 0.000 1.005 375 S CB 0.363 63.450 63.200 -0.188 0.000 0.909 375 S HN 0.630 nan 8.310 nan 0.000 0.555 376 S N 2.121 117.480 115.700 -0.568 0.000 2.588 376 S HA 0.311 4.781 4.470 -0.000 0.000 0.245 376 S C -1.263 173.004 174.600 -0.556 0.000 1.021 376 S CA -0.303 57.582 58.200 -0.524 0.000 1.006 376 S CB -0.217 62.673 63.200 -0.517 0.000 0.830 376 S HN 0.654 nan 8.310 nan 0.000 0.468 377 Y N 0.905 121.166 120.300 -0.066 0.000 2.376 377 Y HA 0.373 4.923 4.550 -0.000 0.000 0.326 377 Y C 0.818 176.695 175.900 -0.039 0.000 0.970 377 Y CA -1.088 56.978 58.100 -0.056 0.000 1.248 377 Y CB 1.100 39.514 38.460 -0.077 0.000 1.117 377 Y HN -0.130 nan 8.280 nan 0.000 0.476 378 K N 1.570 122.042 120.400 0.121 0.000 2.017 378 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 378 K C 0.358 176.991 176.600 0.054 0.000 1.035 378 K CA 0.689 57.014 56.287 0.064 0.000 0.947 378 K CB -0.189 32.335 32.500 0.040 0.000 0.749 378 K HN 0.468 nan 8.250 nan 0.000 0.443 379 V N 0.017 119.958 119.914 0.045 0.000 2.649 379 V HA 0.199 4.318 4.120 -0.000 0.000 0.292 379 V C -1.926 174.168 176.094 0.000 0.000 1.055 379 V CA -1.756 60.555 62.300 0.017 0.000 1.023 379 V CB 1.121 32.948 31.823 0.007 0.000 0.992 379 V HN 0.076 nan 8.190 nan 0.000 0.480 380 P HA -0.187 nan 4.420 nan 0.000 0.207 380 P C 0.375 177.617 177.300 -0.097 0.000 0.954 380 P CA 1.772 64.844 63.100 -0.046 0.000 0.990 380 P CB -0.076 31.602 31.700 -0.037 0.000 0.721 381 D N -0.130 120.214 120.400 -0.093 0.000 2.977 381 D HA 0.023 4.663 4.640 -0.000 0.000 0.241 381 D C 0.170 176.388 176.300 -0.137 0.000 1.206 381 D CA 0.218 54.140 54.000 -0.129 0.000 0.902 381 D CB -1.444 39.293 40.800 -0.105 0.000 1.131 381 D HN 0.334 nan 8.370 nan 0.000 0.447 382 E N 0.820 120.944 120.200 -0.127 0.000 2.765 382 E HA -0.076 4.274 4.350 -0.000 0.000 0.256 382 E C 0.019 176.561 176.600 -0.096 0.000 0.935 382 E CA 0.110 56.466 56.400 -0.073 0.000 0.954 382 E CB 0.518 30.224 29.700 0.011 0.000 0.908 382 E HN 0.328 nan 8.360 nan 0.000 0.500 383 I N 4.408 124.937 120.570 -0.068 0.000 2.797 383 I HA 0.175 4.345 4.170 -0.000 0.000 0.310 383 I C -0.048 176.086 176.117 0.029 0.000 0.990 383 I CA -0.874 60.371 61.300 -0.092 0.000 1.228 383 I CB 0.862 38.799 38.000 -0.106 0.000 1.406 383 I HN 0.593 nan 8.210 nan 0.000 0.534 384 L N 4.728 126.019 121.223 0.114 0.000 2.534 384 L HA 0.097 4.436 4.340 -0.000 0.000 0.271 384 L C -0.683 176.273 176.870 0.144 0.000 1.178 384 L CA 0.425 55.390 54.840 0.209 0.000 0.907 384 L CB 0.231 42.522 42.059 0.387 0.000 1.164 384 L HN 0.573 nan 8.230 nan 0.000 0.482 385 S N 3.324 119.093 115.700 0.116 0.000 2.500 385 S HA 0.216 4.686 4.470 -0.000 0.000 0.301 385 S C 0.282 174.929 174.600 0.078 0.000 1.092 385 S CA -0.620 57.630 58.200 0.084 0.000 1.030 385 S CB 1.907 65.148 63.200 0.068 0.000 1.031 385 S HN 0.618 nan 8.310 nan 0.000 0.483 386 Q N 1.650 121.488 119.800 0.062 0.000 2.576 386 Q HA -0.060 4.280 4.340 -0.000 0.000 0.218 386 Q C 1.760 177.788 176.000 0.046 0.000 0.983 386 Q CA 0.979 56.813 55.803 0.052 0.000 0.920 386 Q CB -0.043 28.718 28.738 0.040 0.000 0.973 386 Q HN 0.471 nan 8.270 nan 0.000 0.528 387 K N -0.658 119.771 120.400 0.048 0.000 2.356 387 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 387 K C 0.302 176.927 176.600 0.043 0.000 1.037 387 K CA 0.162 56.472 56.287 0.037 0.000 1.014 387 K CB 0.152 32.669 32.500 0.030 0.000 0.815 387 K HN 0.105 nan 8.250 nan 0.000 0.507 388 S N 2.562 118.301 115.700 0.065 0.000 2.552 388 S HA 0.134 4.604 4.470 -0.000 0.000 0.289 388 S C -2.390 172.263 174.600 0.088 0.000 1.304 388 S CA -1.045 57.205 58.200 0.084 0.000 1.063 388 S CB 0.479 63.759 63.200 0.133 0.000 0.848 388 S HN 0.103 nan 8.310 nan 0.000 0.499 389 P HA 0.193 nan 4.420 nan 0.000 0.271 389 P C -1.110 176.327 177.300 0.228 0.000 1.218 389 P CA -0.279 62.893 63.100 0.120 0.000 0.780 389 P CB 0.336 32.074 31.700 0.063 0.000 0.901 390 K N 3.465 123.979 120.400 0.191 0.000 2.339 390 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 390 K C -0.916 175.799 176.600 0.190 0.000 0.986 390 K CA -0.516 55.853 56.287 0.138 0.000 0.866 390 K CB 0.666 33.201 32.500 0.058 0.000 1.103 390 K HN 0.458 nan 8.250 nan 0.000 0.441 391 F N -0.370 119.566 119.950 -0.023 0.000 2.588 391 F HA 0.829 5.356 4.527 -0.000 0.000 0.310 391 F C -1.121 174.572 175.800 -0.178 0.000 1.082 391 F CA -1.431 56.526 58.000 -0.072 0.000 0.929 391 F CB 1.494 40.463 39.000 -0.052 0.000 1.254 391 F HN 0.591 nan 8.300 nan 0.000 0.455 392 A N 3.147 125.847 122.820 -0.201 0.000 2.356 392 A HA 0.916 5.236 4.320 -0.000 0.000 0.323 392 A C -1.083 176.356 177.584 -0.242 0.000 1.119 392 A CA -0.885 50.870 52.037 -0.469 0.000 0.790 392 A CB 1.047 19.687 19.000 -0.601 0.000 1.273 392 A HN 0.819 nan 8.150 nan 0.000 0.452 393 I N 0.666 121.038 120.570 -0.329 0.000 2.769 393 I HA 0.571 4.740 4.170 -0.000 0.000 0.298 393 I C -0.202 175.877 176.117 -0.063 0.000 1.128 393 I CA -0.639 60.611 61.300 -0.085 0.000 1.031 393 I CB 2.342 40.374 38.000 0.053 0.000 1.235 393 I HN 0.775 nan 8.210 nan 0.000 0.423 394 R N 5.066 125.589 120.500 0.039 0.000 2.574 394 R HA 0.508 4.848 4.340 -0.000 0.000 0.288 394 R C -1.634 174.760 176.300 0.157 0.000 1.004 394 R CA -0.505 55.619 56.100 0.040 0.000 0.895 394 R CB 1.649 31.873 30.300 -0.126 0.000 1.191 394 R HN 0.825 nan 8.270 nan 0.000 0.444 395 H N 0.743 119.939 119.070 0.210 0.000 2.797 395 H HA 0.404 4.960 4.556 -0.000 0.000 0.372 395 H C -0.615 174.855 175.328 0.236 0.000 1.168 395 H CA -0.618 55.556 56.048 0.209 0.000 1.163 395 H CB 1.676 31.572 29.762 0.224 0.000 1.778 395 H HN 0.670 nan 8.280 nan 0.000 0.551 396 T N -2.055 112.666 114.554 0.280 0.000 2.793 396 T HA 0.385 4.735 4.350 -0.000 0.000 0.299 396 T C 1.728 176.566 174.700 0.230 0.000 1.038 396 T CA -0.043 62.193 62.100 0.226 0.000 0.948 396 T CB 0.427 69.411 68.868 0.194 0.000 1.231 396 T HN 0.757 nan 8.240 nan 0.000 0.538 397 A N 0.815 123.733 122.820 0.162 0.000 1.892 397 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 397 A C 2.489 180.141 177.584 0.114 0.000 1.188 397 A CA 2.495 54.602 52.037 0.116 0.000 0.631 397 A CB -1.953 17.096 19.000 0.082 0.000 0.822 397 A HN 1.129 nan 8.150 nan 0.000 0.447 398 T N -3.840 110.785 114.554 0.118 0.000 3.163 398 T HA 0.360 4.710 4.350 -0.000 0.000 0.260 398 T C 1.450 176.216 174.700 0.111 0.000 1.156 398 T CA 1.097 63.253 62.100 0.093 0.000 1.072 398 T CB -0.189 68.729 68.868 0.083 0.000 0.937 398 T HN 1.803 nan 8.240 nan 0.000 0.528 399 G N 2.202 111.122 108.800 0.201 0.000 2.225 399 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 399 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 399 G C 0.181 175.185 174.900 0.174 0.000 0.988 399 G CA -0.114 45.086 45.100 0.167 0.000 0.625 399 G HN 1.034 nan 8.290 nan 0.000 0.527 400 I N 0.393 121.078 120.570 0.192 0.000 2.587 400 I HA 0.499 4.669 4.170 -0.000 0.000 0.284 400 I C 1.048 177.310 176.117 0.242 0.000 1.134 400 I CA -0.899 60.507 61.300 0.176 0.000 1.410 400 I CB 0.504 38.583 38.000 0.132 0.000 1.392 400 I HN 0.053 nan 8.210 nan 0.000 0.545 401 I N 6.438 127.139 120.570 0.218 0.000 2.836 401 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 401 I C 0.983 177.200 176.117 0.167 0.000 1.174 401 I CA 0.807 62.244 61.300 0.229 0.000 1.405 401 I CB 1.699 39.786 38.000 0.147 0.000 1.385 401 I HN 1.024 nan 8.210 nan 0.000 0.594 402 S N 4.486 120.301 115.700 0.192 0.000 2.648 402 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 402 S C -0.144 174.555 174.600 0.166 0.000 1.082 402 S CA -0.348 57.968 58.200 0.193 0.000 1.116 402 S CB 0.324 63.694 63.200 0.283 0.000 1.040 402 S HN 0.759 nan 8.310 nan 0.000 0.572 403 H N 0.150 119.204 119.070 -0.026 0.000 2.806 403 H HA 0.812 5.368 4.556 -0.000 0.000 0.367 403 H C -1.442 173.869 175.328 -0.029 0.000 1.136 403 H CA -0.721 55.299 56.048 -0.047 0.000 1.178 403 H CB 2.104 31.807 29.762 -0.098 0.000 1.718 403 H HN 0.103 nan 8.280 nan 0.000 0.540 404 V N 2.758 122.720 119.914 0.079 0.000 2.577 404 V HA 0.123 4.243 4.120 -0.000 0.000 0.294 404 V C -0.696 175.434 176.094 0.059 0.000 1.052 404 V CA -1.025 61.314 62.300 0.064 0.000 0.891 404 V CB 1.756 33.605 31.823 0.044 0.000 1.017 404 V HN 0.775 nan 8.190 nan 0.000 0.436 405 D N 2.214 122.656 120.400 0.070 0.000 2.488 405 D HA 0.035 4.675 4.640 -0.000 0.000 0.238 405 D C 1.346 177.678 176.300 0.053 0.000 1.138 405 D CA 0.404 54.443 54.000 0.065 0.000 0.873 405 D CB 1.582 42.431 40.800 0.082 0.000 1.183 405 D HN 0.490 nan 8.370 nan 0.000 0.458 406 S N 1.682 117.408 115.700 0.043 0.000 2.420 406 S HA -0.225 4.245 4.470 -0.000 0.000 0.237 406 S C 1.791 176.388 174.600 -0.005 0.000 1.023 406 S CA 1.315 59.533 58.200 0.031 0.000 0.991 406 S CB -0.002 63.222 63.200 0.040 0.000 0.792 406 S HN 0.614 nan 8.310 nan 0.000 0.488 407 A N 0.227 123.052 122.820 0.007 0.000 2.225 407 A HA 0.248 4.568 4.320 -0.000 0.000 0.215 407 A C 2.031 179.488 177.584 -0.212 0.000 1.164 407 A CA 1.337 53.357 52.037 -0.028 0.000 0.710 407 A CB -0.569 18.475 19.000 0.074 0.000 0.780 407 A HN 0.554 nan 8.150 nan 0.000 0.473 408 A N -0.779 121.892 122.820 -0.248 0.000 2.081 408 A HA 0.214 4.533 4.320 -0.000 0.000 0.214 408 A C 2.006 179.334 177.584 -0.427 0.000 1.158 408 A CA 1.057 52.730 52.037 -0.606 0.000 0.724 408 A CB -0.427 18.407 19.000 -0.276 0.000 0.826 408 A HN 0.315 nan 8.150 nan 0.000 0.463 409 V N 0.080 119.882 119.914 -0.187 0.000 2.332 409 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 409 V C 2.406 178.389 176.094 -0.185 0.000 1.055 409 V CA 2.341 64.598 62.300 -0.071 0.000 1.038 409 V CB -0.784 31.094 31.823 0.091 0.000 0.651 409 V HN 0.501 nan 8.190 nan 0.000 0.450 410 S N -0.530 115.039 115.700 -0.217 0.000 2.607 410 S HA 0.247 4.717 4.470 -0.000 0.000 0.224 410 S C 1.698 175.991 174.600 -0.511 0.000 0.969 410 S CA 0.797 58.808 58.200 -0.314 0.000 0.927 410 S CB 0.103 63.175 63.200 -0.214 0.000 0.772 410 S HN 0.645 nan 8.310 nan 0.000 0.533 411 A N 0.211 122.723 122.820 -0.513 0.000 2.127 411 A HA 0.459 4.779 4.320 -0.000 0.000 0.204 411 A C 1.357 178.759 177.584 -0.303 0.000 1.243 411 A CA 0.056 51.828 52.037 -0.441 0.000 0.887 411 A CB 0.255 18.924 19.000 -0.552 0.000 0.933 411 A HN 0.429 nan 8.150 nan 0.000 0.479 412 L N -1.659 119.301 121.223 -0.439 0.000 2.920 412 L HA 0.298 4.638 4.340 -0.000 0.000 0.257 412 L C 1.433 177.924 176.870 -0.631 0.000 1.150 412 L CA 0.521 55.101 54.840 -0.432 0.000 0.959 412 L CB 0.105 41.975 42.059 -0.316 0.000 1.321 412 L HN 0.486 nan 8.230 nan 0.000 0.555 413 G N 0.727 109.159 108.800 -0.613 0.000 2.203 413 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 413 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 413 G C -0.109 174.694 174.900 -0.162 0.000 1.012 413 G CA 0.326 44.993 45.100 -0.721 0.000 0.749 413 G HN 0.434 nan 8.290 nan 0.000 0.512 414 Y N -0.880 119.409 120.300 -0.018 0.000 2.360 414 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 414 Y C 1.150 177.085 175.900 0.060 0.000 1.039 414 Y CA -1.436 56.687 58.100 0.039 0.000 1.109 414 Y CB 1.212 39.663 38.460 -0.015 0.000 1.201 414 Y HN 0.007 nan 8.280 nan 0.000 0.458 415 L N 5.356 126.730 121.223 0.251 0.000 2.395 415 L HA 0.178 4.518 4.340 -0.000 0.000 0.269 415 L C -1.603 175.336 176.870 0.115 0.000 1.133 415 L CA -1.786 53.150 54.840 0.160 0.000 0.812 415 L CB 0.918 43.053 42.059 0.126 0.000 1.125 415 L HN 0.444 nan 8.230 nan 0.000 0.452 416 P HA -0.271 nan 4.420 nan 0.000 0.217 416 P C 1.291 178.606 177.300 0.025 0.000 1.158 416 P CA 1.299 64.429 63.100 0.050 0.000 0.887 416 P CB 0.027 31.759 31.700 0.053 0.000 0.792 417 Q N -1.040 118.785 119.800 0.041 0.000 2.437 417 Q HA -0.153 4.187 4.340 -0.000 0.000 0.210 417 Q C 1.035 177.039 176.000 0.006 0.000 0.972 417 Q CA 1.422 57.238 55.803 0.021 0.000 0.903 417 Q CB -0.980 27.781 28.738 0.038 0.000 0.967 417 Q HN 0.308 nan 8.270 nan 0.000 0.486 418 D N 1.004 121.409 120.400 0.009 0.000 2.123 418 D HA 0.022 4.662 4.640 -0.000 0.000 0.200 418 D C 2.139 178.388 176.300 -0.085 0.000 0.976 418 D CA 0.753 54.745 54.000 -0.013 0.000 0.831 418 D CB 0.112 40.939 40.800 0.045 0.000 0.974 418 D HN 0.253 nan 8.370 nan 0.000 0.469 419 L N 0.832 121.965 121.223 -0.149 0.000 2.102 419 L HA 0.048 4.388 4.340 -0.000 0.000 0.202 419 L C 1.303 178.120 176.870 -0.089 0.000 1.076 419 L CA 0.032 54.734 54.840 -0.230 0.000 0.761 419 L CB 0.109 41.970 42.059 -0.331 0.000 0.921 419 L HN 0.081 nan 8.230 nan 0.000 0.444 420 I N 1.213 121.755 120.570 -0.047 0.000 2.741 420 I HA 0.006 4.176 4.170 -0.000 0.000 0.288 420 I C 0.994 177.118 176.117 0.012 0.000 1.192 420 I CA 1.613 62.908 61.300 -0.007 0.000 1.426 420 I CB 0.106 38.095 38.000 -0.018 0.000 1.367 420 I HN 0.499 nan 8.210 nan 0.000 0.563 421 G N 7.463 116.287 108.800 0.041 0.000 2.253 421 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 421 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 421 G C 0.409 175.349 174.900 0.067 0.000 0.997 421 G CA -0.418 44.711 45.100 0.048 0.000 0.640 421 G HN 0.619 nan 8.290 nan 0.000 0.496 422 R N 0.922 121.472 120.500 0.084 0.000 2.500 422 R HA 0.588 4.928 4.340 -0.000 0.000 0.277 422 R C 0.230 176.630 176.300 0.168 0.000 1.026 422 R CA -0.016 56.164 56.100 0.134 0.000 1.058 422 R CB 1.331 31.761 30.300 0.216 0.000 1.078 422 R HN 0.262 nan 8.270 nan 0.000 0.509 423 S N 1.492 117.284 115.700 0.153 0.000 2.510 423 S HA -0.001 4.469 4.470 -0.000 0.000 0.279 423 S C 1.625 176.343 174.600 0.198 0.000 1.284 423 S CA -0.559 57.722 58.200 0.135 0.000 1.059 423 S CB 0.196 63.446 63.200 0.082 0.000 0.901 423 S HN 0.536 nan 8.310 nan 0.000 0.491 424 I N 6.878 127.526 120.570 0.130 0.000 2.300 424 I HA -0.235 3.935 4.170 -0.000 0.000 0.252 424 I C 1.859 178.042 176.117 0.109 0.000 1.119 424 I CA 1.867 63.238 61.300 0.118 0.000 1.384 424 I CB -0.269 37.637 38.000 -0.156 0.000 1.062 424 I HN 0.737 nan 8.210 nan 0.000 0.426 425 M N -0.064 119.612 119.600 0.126 0.000 2.082 425 M HA -0.252 4.228 4.480 -0.000 0.000 0.258 425 M C 1.865 178.167 176.300 0.002 0.000 1.071 425 M CA 1.852 57.266 55.300 0.189 0.000 1.103 425 M CB -1.821 30.886 32.600 0.179 0.000 1.307 425 M HN 0.220 nan 8.290 nan 0.000 0.409 426 D N 0.036 120.359 120.400 -0.127 0.000 2.347 426 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 426 D C 1.304 177.138 176.300 -0.778 0.000 0.994 426 D CA 1.261 55.003 54.000 -0.431 0.000 0.924 426 D CB -0.517 39.914 40.800 -0.615 0.000 0.892 426 D HN 0.420 nan 8.370 nan 0.000 0.471 427 F N -1.258 118.466 119.950 -0.376 0.000 2.641 427 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 427 F C 0.239 175.659 175.800 -0.632 0.000 1.098 427 F CA -0.404 57.181 58.000 -0.692 0.000 1.318 427 F CB -0.129 38.119 39.000 -1.253 0.000 1.035 427 F HN -0.143 nan 8.300 nan 0.000 0.551 428 Y N -0.667 119.641 120.300 0.014 0.000 2.330 428 Y HA 0.231 4.781 4.550 -0.000 0.000 0.336 428 Y C 0.639 176.674 175.900 0.225 0.000 1.036 428 Y CA -1.184 57.014 58.100 0.163 0.000 1.125 428 Y CB 0.582 39.162 38.460 0.200 0.000 1.194 428 Y HN -0.039 nan 8.280 nan 0.000 0.469 429 H N 3.562 122.822 119.070 0.318 0.000 3.184 429 H HA -0.089 4.467 4.556 -0.000 0.000 0.274 429 H C 1.001 176.301 175.328 -0.046 0.000 0.962 429 H CA -0.286 55.748 56.048 -0.023 0.000 1.441 429 H CB 0.474 30.137 29.762 -0.164 0.000 1.518 429 H HN 0.870 nan 8.280 nan 0.000 0.539 430 H N 2.208 121.435 119.070 0.261 0.000 2.538 430 H HA -0.195 4.361 4.556 -0.000 0.000 0.294 430 H C 1.462 176.790 175.328 0.000 0.000 1.083 430 H CA 1.673 57.790 56.048 0.116 0.000 1.233 430 H CB -0.081 29.739 29.762 0.095 0.000 1.360 430 H HN 0.719 nan 8.280 nan 0.000 0.571 431 E N -0.317 119.841 120.200 -0.069 0.000 2.474 431 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 431 E C 0.652 177.176 176.600 -0.126 0.000 1.041 431 E CA 0.308 56.630 56.400 -0.130 0.000 0.874 431 E CB 0.334 29.748 29.700 -0.477 0.000 0.914 431 E HN 0.557 nan 8.360 nan 0.000 0.498 432 D N -0.112 120.250 120.400 -0.063 0.000 2.449 432 D HA 0.043 4.683 4.640 -0.000 0.000 0.210 432 D C 1.825 178.132 176.300 0.012 0.000 1.094 432 D CA -0.098 53.903 54.000 0.001 0.000 0.846 432 D CB 0.422 41.272 40.800 0.083 0.000 1.003 432 D HN 0.221 nan 8.370 nan 0.000 0.504 433 L N 0.967 122.220 121.223 0.050 0.000 2.171 433 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 433 L C 2.303 179.169 176.870 -0.008 0.000 1.084 433 L CA 1.064 55.927 54.840 0.038 0.000 0.771 433 L CB -0.345 41.764 42.059 0.084 0.000 0.890 433 L HN -0.014 nan 8.230 nan 0.000 0.437 434 S N -0.873 114.822 115.700 -0.008 0.000 2.335 434 S HA -0.163 4.307 4.470 -0.000 0.000 0.217 434 S C 1.810 176.381 174.600 -0.047 0.000 1.032 434 S CA 1.192 59.379 58.200 -0.021 0.000 0.985 434 S CB -0.353 62.838 63.200 -0.015 0.000 0.896 434 S HN 0.326 nan 8.310 nan 0.000 0.445 435 V N 1.155 121.039 119.914 -0.049 0.000 2.828 435 V HA -0.164 3.955 4.120 -0.000 0.000 0.260 435 V C 1.841 177.857 176.094 -0.130 0.000 1.101 435 V CA 1.620 63.881 62.300 -0.065 0.000 1.123 435 V CB -0.383 31.421 31.823 -0.031 0.000 0.704 435 V HN 0.380 nan 8.190 nan 0.000 0.493 436 M N -0.356 119.146 119.600 -0.163 0.000 2.276 436 M HA 0.089 4.569 4.480 -0.000 0.000 0.262 436 M C 2.106 178.281 176.300 -0.208 0.000 1.098 436 M CA 1.677 56.795 55.300 -0.303 0.000 1.167 436 M CB -0.670 31.676 32.600 -0.424 0.000 1.337 436 M HN 0.128 nan 8.290 nan 0.000 0.446 437 K N 0.982 121.341 120.400 -0.069 0.000 2.089 437 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 437 K C 1.553 178.137 176.600 -0.026 0.000 1.048 437 K CA 2.273 58.571 56.287 0.018 0.000 0.926 437 K CB -0.422 32.084 32.500 0.011 0.000 0.714 437 K HN 0.719 nan 8.250 nan 0.000 0.448 438 E N -0.708 119.445 120.200 -0.079 0.000 2.409 438 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 438 E C 1.223 177.729 176.600 -0.156 0.000 1.024 438 E CA 1.315 57.658 56.400 -0.095 0.000 0.861 438 E CB -0.122 29.526 29.700 -0.087 0.000 0.788 438 E HN 0.233 nan 8.360 nan 0.000 0.521 439 T N 0.033 114.438 114.554 -0.248 0.000 2.814 439 T HA -0.075 4.275 4.350 -0.000 0.000 0.254 439 T C 1.476 175.930 174.700 -0.410 0.000 1.037 439 T CA 1.000 62.852 62.100 -0.414 0.000 1.143 439 T CB -0.625 67.816 68.868 -0.712 0.000 0.866 439 T HN 0.245 nan 8.240 nan 0.000 0.431 440 Y N 2.029 122.148 120.300 -0.303 0.000 2.165 440 Y HA -0.133 4.416 4.550 -0.000 0.000 0.286 440 Y C 2.720 178.546 175.900 -0.123 0.000 1.155 440 Y CA 0.881 58.869 58.100 -0.186 0.000 1.164 440 Y CB -0.289 38.123 38.460 -0.081 0.000 0.978 440 Y HN 0.196 nan 8.280 nan 0.000 0.513 441 E N -0.610 119.607 120.200 0.027 0.000 2.393 441 E HA -0.176 4.174 4.350 -0.000 0.000 0.201 441 E C 1.661 178.213 176.600 -0.081 0.000 1.025 441 E CA 1.549 57.936 56.400 -0.023 0.000 0.856 441 E CB -0.203 29.471 29.700 -0.045 0.000 0.771 441 E HN 0.515 nan 8.360 nan 0.000 0.526 442 T N -0.093 114.379 114.554 -0.137 0.000 3.046 442 T HA -0.010 4.340 4.350 -0.000 0.000 0.242 442 T C 1.893 176.472 174.700 -0.202 0.000 1.018 442 T CA 0.334 62.282 62.100 -0.254 0.000 1.131 442 T CB 0.042 68.646 68.868 -0.441 0.000 0.904 442 T HN 0.025 nan 8.240 nan 0.000 0.459 443 V N 2.128 122.041 119.914 -0.002 0.000 2.568 443 V HA -0.152 3.968 4.120 -0.000 0.000 0.253 443 V C 2.058 178.221 176.094 0.116 0.000 1.072 443 V CA 1.531 63.975 62.300 0.240 0.000 1.084 443 V CB -0.547 31.455 31.823 0.299 0.000 0.676 443 V HN 0.393 nan 8.190 nan 0.000 0.469 444 M N -0.706 118.922 119.600 0.048 0.000 2.134 444 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 444 M C 2.280 178.559 176.300 -0.036 0.000 1.076 444 M CA 1.654 56.960 55.300 0.010 0.000 1.143 444 M CB -1.082 31.523 32.600 0.008 0.000 1.346 444 M HN 0.255 nan 8.290 nan 0.000 0.421 445 K N 1.088 121.447 120.400 -0.068 0.000 2.032 445 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 445 K C 1.838 178.385 176.600 -0.089 0.000 1.048 445 K CA 1.489 57.722 56.287 -0.089 0.000 0.927 445 K CB -0.257 32.169 32.500 -0.123 0.000 0.712 445 K HN 0.106 nan 8.250 nan 0.000 0.441 446 K N -0.089 120.248 120.400 -0.105 0.000 2.152 446 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 446 K C 1.974 178.562 176.600 -0.021 0.000 1.048 446 K CA 1.216 57.464 56.287 -0.066 0.000 0.933 446 K CB -0.713 31.769 32.500 -0.030 0.000 0.721 446 K HN 0.405 nan 8.250 nan 0.000 0.447 447 G N 0.760 109.549 108.800 -0.019 0.000 2.653 447 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.212 447 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.212 447 G C 1.160 176.016 174.900 -0.074 0.000 1.138 447 G CA 0.124 45.199 45.100 -0.043 0.000 0.782 447 G HN 0.412 nan 8.290 nan 0.000 0.535 448 Q N -0.247 119.514 119.800 -0.064 0.000 2.444 448 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 448 Q C -0.130 175.830 176.000 -0.066 0.000 0.948 448 Q CA 0.360 56.120 55.803 -0.071 0.000 0.946 448 Q CB 0.443 29.143 28.738 -0.063 0.000 1.027 448 Q HN 0.306 nan 8.270 nan 0.000 0.513 449 T N 0.092 114.612 114.554 -0.056 0.000 2.949 449 T HA 0.526 4.876 4.350 -0.000 0.000 0.300 449 T C -0.696 173.979 174.700 -0.042 0.000 0.988 449 T CA -0.730 61.343 62.100 -0.045 0.000 0.993 449 T CB 1.591 70.444 68.868 -0.025 0.000 0.984 449 T HN 0.125 nan 8.240 nan 0.000 0.442 450 A N 1.806 124.594 122.820 -0.052 0.000 2.511 450 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 450 A C 1.632 179.217 177.584 0.002 0.000 1.069 450 A CA 0.630 52.643 52.037 -0.039 0.000 0.763 450 A CB -0.782 18.195 19.000 -0.038 0.000 1.001 450 A HN 1.878 nan 8.150 nan 0.000 0.498 451 G N 0.982 109.798 108.800 0.026 0.000 2.245 451 G HA2 0.074 4.034 3.960 -0.000 0.000 0.264 451 G HA3 0.074 4.034 3.960 -0.000 0.000 0.264 451 G C 0.758 175.683 174.900 0.041 0.000 0.985 451 G CA 0.619 45.743 45.100 0.040 0.000 0.625 451 G HN 2.334 nan 8.290 nan 0.000 0.536 452 A N 0.390 123.235 122.820 0.041 0.000 2.567 452 A HA 0.564 4.884 4.320 -0.000 0.000 0.240 452 A C 0.911 178.569 177.584 0.123 0.000 1.053 452 A CA 1.522 53.598 52.037 0.065 0.000 0.755 452 A CB 0.071 19.101 19.000 0.049 0.000 0.978 452 A HN 2.099 nan 8.150 nan 0.000 0.507 453 S N 1.244 117.027 115.700 0.137 0.000 2.671 453 S HA 0.951 5.421 4.470 -0.000 0.000 0.299 453 S C -0.579 174.203 174.600 0.303 0.000 1.116 453 S CA -0.269 58.035 58.200 0.174 0.000 0.912 453 S CB 1.614 64.836 63.200 0.037 0.000 1.130 453 S HN 1.916 nan 8.310 nan 0.000 0.501 454 F N -2.249 117.745 119.950 0.074 0.000 2.769 454 F HA 0.707 5.234 4.527 -0.000 0.000 0.313 454 F C -1.162 174.725 175.800 0.145 0.000 1.146 454 F CA -1.458 56.584 58.000 0.070 0.000 0.934 454 F CB -0.140 38.884 39.000 0.039 0.000 1.283 454 F HN 0.793 nan 8.300 nan 0.000 0.443 455 C N 1.160 120.531 119.300 0.120 0.000 2.534 455 C HA 0.978 5.438 4.460 -0.000 0.000 0.398 455 C C 0.280 175.396 174.990 0.210 0.000 1.609 455 C CA 0.284 59.338 59.018 0.060 0.000 1.916 455 C CB 1.329 29.108 27.740 0.066 0.000 1.954 455 C HN 1.116 nan 8.230 nan 0.000 0.508 456 S N -0.219 115.605 115.700 0.206 0.000 2.643 456 S HA 0.473 4.943 4.470 -0.000 0.000 0.270 456 S C -1.519 173.192 174.600 0.185 0.000 1.166 456 S CA -0.738 57.595 58.200 0.221 0.000 0.815 456 S CB 1.092 64.421 63.200 0.215 0.000 1.139 456 S HN 0.847 nan 8.310 nan 0.000 0.472 457 K N 0.744 121.239 120.400 0.159 0.000 2.338 457 K HA 0.325 4.645 4.320 -0.000 0.000 0.290 457 K C -2.802 173.946 176.600 0.247 0.000 1.069 457 K CA -0.978 55.400 56.287 0.152 0.000 0.941 457 K CB -0.766 31.802 32.500 0.113 0.000 1.023 457 K HN 0.371 nan 8.250 nan 0.000 0.477 458 P HA -0.187 nan 4.420 nan 0.000 0.261 458 P C -1.135 176.385 177.300 0.365 0.000 1.133 458 P CA 0.902 64.175 63.100 0.288 0.000 0.756 458 P CB -0.253 31.639 31.700 0.320 0.000 0.726 459 Y N 0.938 121.372 120.300 0.224 0.000 2.587 459 Y HA 0.661 5.210 4.550 -0.000 0.000 0.337 459 Y C 0.194 176.275 175.900 0.303 0.000 1.065 459 Y CA -1.981 56.266 58.100 0.246 0.000 1.126 459 Y CB 1.265 39.882 38.460 0.262 0.000 1.279 459 Y HN 0.117 nan 8.280 nan 0.000 0.489 460 R N 1.609 122.334 120.500 0.374 0.000 2.202 460 R HA 0.406 4.746 4.340 -0.000 0.000 0.334 460 R C -1.788 174.786 176.300 0.456 0.000 1.036 460 R CA -0.291 56.018 56.100 0.348 0.000 0.878 460 R CB 0.491 31.006 30.300 0.359 0.000 1.067 460 R HN 0.652 nan 8.270 nan 0.000 0.457 461 F N 3.594 123.658 119.950 0.189 0.000 2.458 461 F HA 0.282 4.808 4.527 -0.000 0.000 0.336 461 F C -0.559 175.255 175.800 0.024 0.000 1.114 461 F CA -1.555 56.538 58.000 0.155 0.000 0.987 461 F CB 1.236 40.230 39.000 -0.009 0.000 1.130 461 F HN 0.335 nan 8.300 nan 0.000 0.458 462 L N 8.812 129.846 121.223 -0.316 0.000 2.433 462 L HA 0.261 4.601 4.340 -0.000 0.000 0.284 462 L C 0.058 176.970 176.870 0.070 0.000 1.120 462 L CA -0.280 54.220 54.840 -0.567 0.000 0.879 462 L CB -0.696 40.917 42.059 -0.744 0.000 1.232 462 L HN 0.520 nan 8.230 nan 0.000 0.454 463 I N 2.662 123.221 120.570 -0.018 0.000 3.360 463 I HA 0.132 4.302 4.170 -0.000 0.000 0.249 463 I C 1.208 177.145 176.117 -0.298 0.000 1.216 463 I CA -0.080 61.158 61.300 -0.103 0.000 0.905 463 I CB -0.154 37.728 38.000 -0.196 0.000 1.618 463 I HN 0.847 nan 8.210 nan 0.000 0.853 464 Q N 2.578 121.911 119.800 -0.778 0.000 1.975 464 Q HA -0.261 4.079 4.340 -0.000 0.000 0.205 464 Q C 1.403 177.316 176.000 -0.145 0.000 0.990 464 Q CA 2.781 58.267 55.803 -0.528 0.000 0.845 464 Q CB -1.129 27.278 28.738 -0.551 0.000 0.913 464 Q HN 0.870 nan 8.270 nan 0.000 0.420 465 N N -0.932 117.675 118.700 -0.155 0.000 2.617 465 N HA -0.002 4.738 4.740 -0.000 0.000 0.198 465 N C 0.789 176.266 175.510 -0.054 0.000 1.317 465 N CA 0.494 53.503 53.050 -0.069 0.000 0.892 465 N CB -0.079 38.370 38.487 -0.062 0.000 1.041 465 N HN 0.567 nan 8.380 nan 0.000 0.450 466 G N -0.282 108.471 108.800 -0.079 0.000 2.299 466 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.237 466 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.237 466 G C 0.498 175.343 174.900 -0.093 0.000 1.027 466 G CA 0.226 45.283 45.100 -0.072 0.000 0.619 466 G HN 0.525 nan 8.290 nan 0.000 0.513 467 C N -0.165 119.088 119.300 -0.078 0.000 2.736 467 C HA 0.635 5.095 4.460 -0.000 0.000 0.314 467 C C 0.641 175.569 174.990 -0.103 0.000 1.440 467 C CA -0.190 58.820 59.018 -0.014 0.000 2.312 467 C CB -0.369 27.349 27.740 -0.037 0.000 2.293 467 C HN 0.388 nan 8.230 nan 0.000 0.720 468 Y N -1.283 118.963 120.300 -0.090 0.000 2.570 468 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 468 Y C 0.344 176.213 175.900 -0.052 0.000 1.014 468 Y CA -0.657 57.397 58.100 -0.076 0.000 1.063 468 Y CB 1.599 39.949 38.460 -0.184 0.000 1.272 468 Y HN 0.585 nan 8.280 nan 0.000 0.477 469 V N -0.484 119.516 119.914 0.144 0.000 3.156 469 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 469 V C -1.285 174.855 176.094 0.077 0.000 1.208 469 V CA -1.314 61.017 62.300 0.052 0.000 1.063 469 V CB 2.185 34.002 31.823 -0.010 0.000 1.098 469 V HN 0.604 nan 8.190 nan 0.000 0.452 470 L N 1.987 123.233 121.223 0.038 0.000 2.276 470 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 470 L C -1.176 175.726 176.870 0.053 0.000 1.024 470 L CA -0.526 54.364 54.840 0.083 0.000 0.826 470 L CB 1.454 43.604 42.059 0.151 0.000 1.211 470 L HN 0.474 nan 8.230 nan 0.000 0.422 471 L N 4.000 125.130 121.223 -0.155 0.000 2.282 471 L HA 0.289 4.629 4.340 -0.000 0.000 0.288 471 L C 0.259 177.048 176.870 -0.133 0.000 1.033 471 L CA -0.048 54.615 54.840 -0.295 0.000 0.807 471 L CB 1.568 43.150 42.059 -0.794 0.000 1.209 471 L HN 0.516 nan 8.230 nan 0.000 0.423 472 E N 2.875 123.040 120.200 -0.058 0.000 2.089 472 E HA 0.354 4.704 4.350 -0.000 0.000 0.284 472 E C -1.162 175.454 176.600 0.026 0.000 1.023 472 E CA -0.262 56.118 56.400 -0.033 0.000 0.819 472 E CB 0.565 30.187 29.700 -0.129 0.000 1.076 472 E HN 0.621 nan 8.360 nan 0.000 0.396 473 T N 4.094 118.746 114.554 0.164 0.000 2.856 473 T HA 0.240 4.590 4.350 -0.000 0.000 0.283 473 T C -0.741 173.949 174.700 -0.018 0.000 1.008 473 T CA -0.714 61.438 62.100 0.088 0.000 0.997 473 T CB 1.446 70.360 68.868 0.077 0.000 0.992 473 T HN 0.522 nan 8.240 nan 0.000 0.454 474 E N 2.284 122.380 120.200 -0.173 0.000 2.256 474 E HA 0.252 4.602 4.350 -0.000 0.000 0.243 474 E C -0.993 175.468 176.600 -0.231 0.000 0.925 474 E CA -0.759 55.542 56.400 -0.164 0.000 0.748 474 E CB 0.523 30.136 29.700 -0.146 0.000 1.206 474 E HN 0.501 nan 8.360 nan 0.000 0.428 475 W N 2.420 123.440 121.300 -0.467 0.000 2.137 475 W HA 0.250 4.910 4.660 -0.000 0.000 0.344 475 W C 0.732 177.144 176.519 -0.177 0.000 1.286 475 W CA 0.095 57.235 57.345 -0.341 0.000 1.240 475 W CB 0.809 29.964 29.460 -0.509 0.000 1.141 475 W HN 0.350 nan 8.180 nan 0.000 0.579 476 T N -1.347 113.329 114.554 0.203 0.000 2.802 476 T HA 0.734 5.084 4.350 -0.000 0.000 0.311 476 T C -0.606 174.177 174.700 0.139 0.000 1.405 476 T CA -0.742 61.456 62.100 0.164 0.000 1.016 476 T CB 1.516 70.465 68.868 0.134 0.000 1.352 476 T HN 0.890 nan 8.240 nan 0.000 0.498 477 S N 0.724 116.449 115.700 0.042 0.000 2.611 477 S HA 0.771 5.241 4.470 -0.000 0.000 0.268 477 S C -1.870 172.582 174.600 -0.247 0.000 1.156 477 S CA -1.108 57.005 58.200 -0.144 0.000 0.817 477 S CB 1.592 64.749 63.200 -0.071 0.000 1.122 477 S HN 1.335 nan 8.310 nan 0.000 0.466 478 F N 1.641 121.137 119.950 -0.758 0.000 2.520 478 F HA 0.785 5.312 4.527 -0.000 0.000 0.322 478 F C -1.419 174.154 175.800 -0.379 0.000 1.103 478 F CA -0.654 57.002 58.000 -0.574 0.000 0.926 478 F CB 1.940 40.498 39.000 -0.736 0.000 1.154 478 F HN 0.578 nan 8.300 nan 0.000 0.453 479 V N 4.929 124.086 119.914 -1.261 0.000 2.444 479 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 479 V C -0.231 175.170 176.094 -1.155 0.000 1.022 479 V CA -1.182 60.562 62.300 -0.927 0.000 0.850 479 V CB 1.166 32.696 31.823 -0.489 0.000 0.992 479 V HN 0.799 nan 8.190 nan 0.000 0.426 480 N N 7.503 125.773 118.700 -0.717 0.000 2.386 480 N HA 0.026 4.766 4.740 -0.000 0.000 0.273 480 N C -1.221 174.079 175.510 -0.350 0.000 1.331 480 N CA -1.099 51.752 53.050 -0.333 0.000 0.891 480 N CB 1.346 39.828 38.487 -0.008 0.000 1.139 480 N HN 0.449 nan 8.380 nan 0.000 0.487 481 P HA -0.014 nan 4.420 nan 0.000 0.242 481 P C 0.565 177.511 177.300 -0.589 0.000 1.197 481 P CA 0.735 63.477 63.100 -0.598 0.000 0.765 481 P CB 0.101 31.325 31.700 -0.794 0.000 0.936 482 W N 0.318 121.608 121.300 -0.016 0.000 2.893 482 W HA 0.135 4.795 4.660 -0.000 0.000 0.253 482 W C 2.075 178.590 176.519 -0.007 0.000 1.171 482 W CA 0.830 58.175 57.345 -0.001 0.000 1.480 482 W CB -0.833 28.640 29.460 0.021 0.000 0.963 482 W HN 0.076 nan 8.180 nan 0.000 0.637 483 S N 0.118 115.921 115.700 0.172 0.000 2.535 483 S HA 0.116 4.585 4.470 -0.000 0.000 0.214 483 S C 0.932 175.543 174.600 0.018 0.000 0.980 483 S CA -0.073 58.185 58.200 0.097 0.000 0.907 483 S CB -0.122 63.138 63.200 0.100 0.000 0.790 483 S HN 0.178 nan 8.310 nan 0.000 0.510 484 R N 0.070 120.546 120.500 -0.040 0.000 3.502 484 R HA -0.130 4.210 4.340 -0.000 0.000 0.266 484 R C -1.031 175.217 176.300 -0.088 0.000 1.077 484 R CA 0.745 56.788 56.100 -0.094 0.000 0.718 484 R CB -1.664 28.595 30.300 -0.067 0.000 1.120 484 R HN 0.366 nan 8.270 nan 0.000 0.457 485 K N 0.358 120.706 120.400 -0.087 0.000 2.328 485 K HA 0.416 4.736 4.320 -0.000 0.000 0.246 485 K C -0.572 175.962 176.600 -0.111 0.000 0.955 485 K CA -0.978 55.269 56.287 -0.067 0.000 0.817 485 K CB 1.151 33.643 32.500 -0.014 0.000 1.208 485 K HN 0.054 nan 8.250 nan 0.000 0.432 486 L N 2.173 123.343 121.223 -0.089 0.000 2.410 486 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 486 L C 0.804 177.648 176.870 -0.042 0.000 1.152 486 L CA 0.714 55.487 54.840 -0.113 0.000 0.855 486 L CB 0.847 42.866 42.059 -0.066 0.000 1.129 486 L HN 0.746 nan 8.230 nan 0.000 0.463 487 E N 3.970 124.144 120.200 -0.043 0.000 2.065 487 E HA 0.201 4.551 4.350 -0.000 0.000 0.191 487 E C -0.691 176.051 176.600 0.236 0.000 0.960 487 E CA 1.157 57.657 56.400 0.167 0.000 0.824 487 E CB 0.219 30.175 29.700 0.426 0.000 0.793 487 E HN 0.551 nan 8.360 nan 0.000 0.459 488 F N -2.239 117.779 119.950 0.114 0.000 2.654 488 F HA 0.669 5.196 4.527 -0.000 0.000 0.308 488 F C -1.260 174.541 175.800 0.003 0.000 1.108 488 F CA -1.492 56.525 58.000 0.027 0.000 0.957 488 F CB 1.045 40.046 39.000 0.002 0.000 1.309 488 F HN -0.319 nan 8.300 nan 0.000 0.446 489 V N 3.066 122.990 119.914 0.017 0.000 2.513 489 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 489 V C -0.998 175.139 176.094 0.073 0.000 1.035 489 V CA -0.795 61.512 62.300 0.011 0.000 0.889 489 V CB 1.718 33.584 31.823 0.071 0.000 0.988 489 V HN 0.893 nan 8.190 nan 0.000 0.440 490 V N 4.448 124.445 119.914 0.138 0.000 2.588 490 V HA 0.949 5.069 4.120 -0.000 0.000 0.304 490 V C 0.073 176.084 176.094 -0.139 0.000 1.042 490 V CA 0.070 62.384 62.300 0.022 0.000 0.877 490 V CB 1.844 33.702 31.823 0.058 0.000 0.996 490 V HN 0.953 nan 8.190 nan 0.000 0.425 491 G N 4.204 112.762 108.800 -0.404 0.000 2.422 491 G HA2 0.570 4.530 3.960 -0.000 0.000 0.317 491 G HA3 0.570 4.530 3.960 -0.000 0.000 0.317 491 G C -1.129 173.129 174.900 -1.070 0.000 1.210 491 G CA -0.509 44.125 45.100 -0.777 0.000 0.930 491 G HN 0.923 nan 8.290 nan 0.000 0.468 492 H N 1.028 119.672 119.070 -0.709 0.000 2.646 492 H HA 0.417 4.973 4.556 -0.000 0.000 0.325 492 H C 0.150 175.101 175.328 -0.628 0.000 1.075 492 H CA 0.360 56.058 56.048 -0.583 0.000 1.421 492 H CB 0.673 30.244 29.762 -0.319 0.000 1.461 492 H HN 0.656 nan 8.280 nan 0.000 0.525 493 H N 1.492 120.211 119.070 -0.585 0.000 2.834 493 H HA 0.697 5.253 4.556 -0.000 0.000 0.369 493 H C -0.166 174.778 175.328 -0.640 0.000 1.174 493 H CA -1.260 54.320 56.048 -0.780 0.000 1.165 493 H CB 1.786 30.705 29.762 -1.405 0.000 1.820 493 H HN 0.382 nan 8.280 nan 0.000 0.558 494 R N 1.059 121.431 120.500 -0.213 0.000 2.561 494 R HA 0.235 4.575 4.340 -0.000 0.000 0.266 494 R C -1.660 174.698 176.300 0.097 0.000 1.091 494 R CA -0.783 55.331 56.100 0.023 0.000 0.927 494 R CB 2.402 32.715 30.300 0.022 0.000 1.240 494 R HN 0.294 nan 8.270 nan 0.000 0.449 495 V N 4.237 124.297 119.914 0.243 0.000 2.432 495 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 495 V C 1.283 177.522 176.094 0.241 0.000 1.046 495 V CA -0.001 62.427 62.300 0.212 0.000 0.945 495 V CB 0.752 32.732 31.823 0.261 0.000 0.992 495 V HN 0.759 nan 8.190 nan 0.000 0.471 496 F N 2.549 122.501 119.950 0.004 0.000 2.104 496 F HA 0.079 4.605 4.527 -0.000 0.000 0.288 496 F C 1.515 177.308 175.800 -0.011 0.000 1.107 496 F CA 0.626 58.630 58.000 0.007 0.000 1.208 496 F CB 0.501 39.505 39.000 0.007 0.000 1.033 496 F HN 0.424 nan 8.300 nan 0.000 0.478 497 Q N 0.985 120.745 119.800 -0.067 0.000 2.348 497 Q HA 0.318 4.658 4.340 -0.000 0.000 0.265 497 Q C 0.021 175.896 176.000 -0.208 0.000 0.998 497 Q CA -0.542 55.123 55.803 -0.230 0.000 0.831 497 Q CB 1.614 30.196 28.738 -0.260 0.000 1.251 497 Q HN 0.414 nan 8.270 nan 0.000 0.456 498 G N 4.401 113.017 108.800 -0.307 0.000 2.608 498 G HA2 0.055 4.015 3.960 -0.000 0.000 0.291 498 G HA3 0.055 4.015 3.960 -0.000 0.000 0.291 498 G C -2.271 172.358 174.900 -0.452 0.000 1.306 498 G CA -0.526 44.206 45.100 -0.614 0.000 1.085 498 G HN 0.562 nan 8.290 nan 0.000 0.619 499 P HA 0.245 nan 4.420 nan 0.000 0.310 499 P C 0.371 177.569 177.300 -0.170 0.000 1.309 499 P CA -0.581 62.360 63.100 -0.266 0.000 0.769 499 P CB 1.588 33.143 31.700 -0.242 0.000 1.327 500 K N -0.655 119.688 120.400 -0.095 0.000 2.044 500 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 500 K C 0.685 177.256 176.600 -0.049 0.000 1.045 500 K CA 1.346 57.598 56.287 -0.059 0.000 0.951 500 K CB -0.318 32.166 32.500 -0.027 0.000 0.738 500 K HN 0.396 nan 8.250 nan 0.000 0.443 501 Q N 1.323 121.099 119.800 -0.041 0.000 2.389 501 Q HA 0.087 4.427 4.340 -0.000 0.000 0.244 501 Q C 1.088 177.079 176.000 -0.014 0.000 1.056 501 Q CA -0.101 55.689 55.803 -0.021 0.000 0.908 501 Q CB 0.556 29.287 28.738 -0.013 0.000 1.273 501 Q HN 0.271 nan 8.270 nan 0.000 0.471 502 C N 1.865 121.170 119.300 0.008 0.000 2.397 502 C HA -0.179 4.281 4.460 -0.000 0.000 0.286 502 C C 1.298 176.331 174.990 0.071 0.000 1.308 502 C CA 0.411 59.466 59.018 0.062 0.000 1.805 502 C CB -1.025 26.752 27.740 0.062 0.000 1.952 502 C HN 0.713 nan 8.230 nan 0.000 0.518 503 N N 0.429 119.147 118.700 0.031 0.000 2.482 503 N HA 0.223 4.963 4.740 -0.000 0.000 0.242 503 N C 0.653 176.137 175.510 -0.043 0.000 1.100 503 N CA 0.004 53.066 53.050 0.020 0.000 0.946 503 N CB 0.848 39.366 38.487 0.052 0.000 1.227 503 N HN 0.058 nan 8.380 nan 0.000 0.508 504 V N 4.038 123.851 119.914 -0.169 0.000 2.392 504 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 504 V C 0.985 176.847 176.094 -0.387 0.000 1.059 504 V CA 1.824 63.913 62.300 -0.352 0.000 1.051 504 V CB -0.590 30.861 31.823 -0.620 0.000 0.658 504 V HN 0.644 nan 8.190 nan 0.000 0.455 505 F N 0.341 120.258 119.950 -0.054 0.000 2.780 505 F HA 0.231 4.758 4.527 -0.000 0.000 0.299 505 F C 1.288 177.081 175.800 -0.012 0.000 1.146 505 F CA -0.064 57.911 58.000 -0.041 0.000 1.428 505 F CB -0.518 38.462 39.000 -0.033 0.000 1.115 505 F HN 0.227 nan 8.300 nan 0.000 0.583 506 E N 1.180 121.453 120.200 0.122 0.000 2.436 506 E HA 0.267 4.617 4.350 -0.000 0.000 0.262 506 E C 0.246 176.889 176.600 0.071 0.000 1.063 506 E CA -0.235 56.216 56.400 0.086 0.000 0.944 506 E CB 0.674 30.402 29.700 0.046 0.000 0.950 506 E HN 0.182 nan 8.360 nan 0.000 0.444 507 A N 2.560 125.422 122.820 0.070 0.000 2.462 507 A HA 0.379 4.699 4.320 -0.000 0.000 0.243 507 A C -0.134 177.476 177.584 0.044 0.000 1.076 507 A CA 0.366 52.441 52.037 0.064 0.000 0.773 507 A CB 0.415 19.454 19.000 0.064 0.000 1.010 507 A HN 0.629 nan 8.150 nan 0.000 0.493 508 A N 4.511 127.357 122.820 0.043 0.000 2.309 508 A HA 0.589 4.909 4.320 -0.000 0.000 0.290 508 A C -1.788 175.816 177.584 0.034 0.000 1.206 508 A CA -1.284 50.771 52.037 0.030 0.000 0.850 508 A CB -0.341 18.678 19.000 0.030 0.000 1.118 508 A HN 0.734 nan 8.150 nan 0.000 0.523 509 P HA 0.140 nan 4.420 nan 0.000 0.282 509 P C -0.075 177.247 177.300 0.035 0.000 1.274 509 P CA 0.027 63.146 63.100 0.032 0.000 0.770 509 P CB 0.860 32.578 31.700 0.029 0.000 0.867 510 T N 2.985 117.560 114.554 0.035 0.000 2.817 510 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 510 T C -0.320 174.404 174.700 0.039 0.000 0.958 510 T CA 0.144 62.266 62.100 0.037 0.000 1.157 510 T CB -0.868 68.019 68.868 0.032 0.000 0.898 510 T HN 0.712 nan 8.240 nan 0.000 0.536 511 C N 6.266 125.595 119.300 0.047 0.000 3.135 511 C HA 0.563 5.023 4.460 -0.000 0.000 0.395 511 C C -1.063 173.967 174.990 0.068 0.000 1.068 511 C CA -0.707 58.341 59.018 0.050 0.000 1.310 511 C CB -0.686 27.081 27.740 0.045 0.000 1.683 511 C HN 1.141 nan 8.230 nan 0.000 0.512 512 K N 3.053 123.494 120.400 0.068 0.000 2.499 512 K HA 0.933 5.253 4.320 -0.000 0.000 0.284 512 K C -1.248 175.394 176.600 0.070 0.000 1.039 512 K CA -0.501 55.841 56.287 0.092 0.000 0.873 512 K CB 1.347 33.918 32.500 0.118 0.000 1.545 512 K HN 0.774 nan 8.250 nan 0.000 0.402 513 L N -1.607 119.662 121.223 0.076 0.000 2.502 513 L HA 0.879 5.219 4.340 -0.000 0.000 0.253 513 L C -1.377 175.476 176.870 -0.029 0.000 1.070 513 L CA -0.605 54.252 54.840 0.027 0.000 0.871 513 L CB 1.719 43.795 42.059 0.029 0.000 1.487 513 L HN 0.677 nan 8.230 nan 0.000 0.408 514 K N 0.138 120.507 120.400 -0.052 0.000 3.238 514 K HA 0.725 5.045 4.320 -0.000 0.000 0.324 514 K C -1.847 174.716 176.600 -0.062 0.000 1.064 514 K CA -0.287 55.941 56.287 -0.098 0.000 0.782 514 K CB 0.529 32.974 32.500 -0.092 0.000 1.465 514 K HN 0.978 nan 8.250 nan 0.000 0.412 515 I N 1.315 121.846 120.570 -0.064 0.000 2.608 515 I HA 0.216 4.386 4.170 -0.000 0.000 0.280 515 I C 0.489 176.584 176.117 -0.036 0.000 1.186 515 I CA -0.209 61.066 61.300 -0.041 0.000 1.081 515 I CB 1.578 39.555 38.000 -0.038 0.000 1.272 515 I HN 0.879 nan 8.210 nan 0.000 0.460 516 S N 4.745 120.430 115.700 -0.026 0.000 2.369 516 S HA -0.320 4.150 4.470 -0.000 0.000 0.299 516 S C 1.914 176.503 174.600 -0.018 0.000 1.123 516 S CA 2.783 60.971 58.200 -0.019 0.000 1.430 516 S CB -0.278 62.915 63.200 -0.012 0.000 1.297 516 S HN 0.878 nan 8.310 nan 0.000 0.463 517 E N 0.898 121.089 120.200 -0.015 0.000 2.331 517 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 517 E C 0.951 177.541 176.600 -0.016 0.000 1.008 517 E CA 1.589 57.981 56.400 -0.013 0.000 0.843 517 E CB -0.426 29.268 29.700 -0.011 0.000 0.761 517 E HN 0.826 nan 8.360 nan 0.000 0.507 518 E N -0.785 119.401 120.200 -0.023 0.000 2.734 518 E HA 0.416 4.766 4.350 -0.000 0.000 0.211 518 E C 0.408 176.985 176.600 -0.039 0.000 0.991 518 E CA 0.310 56.694 56.400 -0.026 0.000 1.065 518 E CB 1.201 30.884 29.700 -0.027 0.000 1.047 518 E HN 0.361 nan 8.360 nan 0.000 0.470 519 A N 0.172 122.969 122.820 -0.040 0.000 1.546 519 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 519 A C 1.442 179.008 177.584 -0.031 0.000 1.754 519 A CA -0.167 51.837 52.037 -0.055 0.000 1.318 519 A CB -0.120 18.820 19.000 -0.100 0.000 1.228 519 A HN 0.068 nan 8.150 nan 0.000 0.426 520 Q N 0.766 120.550 119.800 -0.026 0.000 2.591 520 Q HA 0.108 4.448 4.340 -0.000 0.000 0.219 520 Q C 0.956 176.953 176.000 -0.005 0.000 0.981 520 Q CA 1.648 57.443 55.803 -0.012 0.000 0.945 520 Q CB -0.187 28.544 28.738 -0.011 0.000 0.985 520 Q HN 0.551 nan 8.270 nan 0.000 0.542 521 S N -2.512 113.185 115.700 -0.005 0.000 2.786 521 S HA 0.107 4.577 4.470 -0.000 0.000 0.269 521 S C 1.168 175.769 174.600 0.002 0.000 1.040 521 S CA 0.096 58.296 58.200 0.000 0.000 1.099 521 S CB -0.121 63.078 63.200 -0.002 0.000 0.936 521 S HN 0.249 nan 8.310 nan 0.000 0.450 522 R N 2.890 123.388 120.500 -0.004 0.000 2.103 522 R HA -0.014 4.326 4.340 -0.000 0.000 0.242 522 R C 1.154 177.459 176.300 0.009 0.000 1.142 522 R CA 2.520 58.619 56.100 -0.001 0.000 0.960 522 R CB -0.590 29.705 30.300 -0.009 0.000 0.858 522 R HN 0.419 nan 8.270 nan 0.000 0.439 523 N N -1.696 117.012 118.700 0.013 0.000 2.333 523 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 523 N C 1.319 176.850 175.510 0.035 0.000 1.030 523 N CA 1.412 54.482 53.050 0.033 0.000 0.867 523 N CB -0.655 37.862 38.487 0.050 0.000 1.027 523 N HN 0.065 nan 8.380 nan 0.000 0.435 524 T N 0.384 114.954 114.554 0.026 0.000 3.026 524 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 524 T C 1.481 176.194 174.700 0.022 0.000 1.149 524 T CA 1.137 63.252 62.100 0.025 0.000 1.088 524 T CB -0.044 68.833 68.868 0.016 0.000 0.857 524 T HN 0.145 nan 8.240 nan 0.000 0.551 525 R N -0.316 120.195 120.500 0.019 0.000 2.164 525 R HA 0.268 4.608 4.340 -0.000 0.000 0.198 525 R C 2.319 178.630 176.300 0.018 0.000 1.028 525 R CA 0.187 56.297 56.100 0.016 0.000 1.083 525 R CB -0.424 29.882 30.300 0.010 0.000 1.026 525 R HN 0.339 nan 8.270 nan 0.000 0.514 526 I N 2.128 122.711 120.570 0.022 0.000 2.286 526 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 526 I C 1.364 177.500 176.117 0.031 0.000 1.115 526 I CA 1.693 63.007 61.300 0.023 0.000 1.392 526 I CB -0.104 37.911 38.000 0.025 0.000 1.065 526 I HN 0.098 nan 8.210 nan 0.000 0.418 527 K N 0.495 120.920 120.400 0.042 0.000 2.001 527 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 527 K C 1.936 178.555 176.600 0.031 0.000 1.048 527 K CA 1.626 57.944 56.287 0.051 0.000 0.932 527 K CB -0.223 32.317 32.500 0.067 0.000 0.715 527 K HN 0.157 nan 8.250 nan 0.000 0.437 528 E N 1.248 121.464 120.200 0.026 0.000 2.169 528 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 528 E C 1.475 178.082 176.600 0.011 0.000 1.016 528 E CA 1.501 57.911 56.400 0.018 0.000 0.817 528 E CB -0.051 29.659 29.700 0.016 0.000 0.736 528 E HN 0.214 nan 8.360 nan 0.000 0.462 529 D N -0.890 119.517 120.400 0.011 0.000 2.277 529 D HA -0.053 4.586 4.640 -0.000 0.000 0.208 529 D C 1.748 178.049 176.300 0.002 0.000 0.962 529 D CA 0.569 54.573 54.000 0.006 0.000 0.865 529 D CB 0.153 40.957 40.800 0.007 0.000 0.939 529 D HN 0.311 nan 8.370 nan 0.000 0.510 530 I N 0.205 120.776 120.570 0.002 0.000 2.333 530 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 530 I C 2.567 178.652 176.117 -0.053 0.000 1.106 530 I CA 0.352 61.641 61.300 -0.018 0.000 1.411 530 I CB -0.320 37.674 38.000 -0.009 0.000 1.082 530 I HN -0.138 nan 8.210 nan 0.000 0.420 531 V N 1.600 121.493 119.914 -0.035 0.000 2.237 531 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 531 V C 2.724 178.810 176.094 -0.014 0.000 1.046 531 V CA 2.092 64.376 62.300 -0.027 0.000 1.007 531 V CB -0.494 31.330 31.823 0.001 0.000 0.638 531 V HN 0.393 nan 8.190 nan 0.000 0.445 532 K N 0.537 120.934 120.400 -0.005 0.000 2.089 532 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 532 K C 2.185 178.781 176.600 -0.006 0.000 1.048 532 K CA 2.302 58.588 56.287 -0.001 0.000 0.926 532 K CB -0.605 31.896 32.500 0.001 0.000 0.714 532 K HN 0.411 nan 8.250 nan 0.000 0.448 533 R N 0.521 121.015 120.500 -0.010 0.000 2.323 533 R HA 0.042 4.382 4.340 -0.000 0.000 0.198 533 R C 1.596 177.889 176.300 -0.011 0.000 0.988 533 R CA 0.425 56.519 56.100 -0.009 0.000 1.041 533 R CB -0.293 30.004 30.300 -0.005 0.000 0.926 533 R HN 0.192 nan 8.270 nan 0.000 0.476 534 L N -1.307 119.905 121.223 -0.019 0.000 2.470 534 L HA 0.408 4.748 4.340 -0.000 0.000 0.219 534 L C 1.671 178.537 176.870 -0.006 0.000 1.071 534 L CA 1.151 55.981 54.840 -0.017 0.000 0.850 534 L CB -0.240 41.796 42.059 -0.039 0.000 1.040 534 L HN 0.163 nan 8.230 nan 0.000 0.475 535 A N -1.478 121.340 122.820 -0.003 0.000 2.167 535 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 535 A C 0.883 178.463 177.584 -0.005 0.000 1.151 535 A CA 0.238 52.276 52.037 0.002 0.000 0.735 535 A CB -0.401 18.604 19.000 0.008 0.000 0.802 535 A HN 0.222 nan 8.150 nan 0.000 0.467 536 E N 1.856 122.050 120.200 -0.010 0.000 2.271 536 E HA -0.001 4.349 4.350 -0.000 0.000 0.255 536 E C 0.276 176.863 176.600 -0.022 0.000 1.177 536 E CA 0.270 56.662 56.400 -0.014 0.000 0.946 536 E CB -0.209 29.482 29.700 -0.015 0.000 1.009 536 E HN 0.345 nan 8.360 nan 0.000 0.451 537 T N 2.414 116.956 114.554 -0.021 0.000 2.576 537 T HA -0.063 4.287 4.350 -0.000 0.000 0.251 537 T C 0.606 175.281 174.700 -0.040 0.000 1.050 537 T CA -0.180 61.903 62.100 -0.029 0.000 1.286 537 T CB -0.329 68.527 68.868 -0.020 0.000 1.028 537 T HN 0.230 nan 8.240 nan 0.000 0.509 538 V N 4.561 124.441 119.914 -0.057 0.000 3.484 538 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 538 V C 0.512 176.567 176.094 -0.065 0.000 1.116 538 V CA 0.322 62.582 62.300 -0.066 0.000 1.187 538 V CB 1.525 33.294 31.823 -0.091 0.000 1.062 538 V HN 1.066 nan 8.190 nan 0.000 0.489 539 S N 3.116 118.777 115.700 -0.065 0.000 2.547 539 S HA 0.661 5.131 4.470 -0.000 0.000 0.281 539 S C -0.943 173.616 174.600 -0.067 0.000 1.118 539 S CA -0.921 57.244 58.200 -0.059 0.000 0.947 539 S CB 1.010 64.184 63.200 -0.044 0.000 1.053 539 S HN 0.759 nan 8.310 nan 0.000 0.482 540 R N 3.658 124.117 120.500 -0.070 0.000 2.402 540 R HA 0.341 4.681 4.340 -0.000 0.000 0.290 540 R C -2.797 173.470 176.300 -0.054 0.000 1.321 540 R CA -1.508 54.549 56.100 -0.073 0.000 1.283 540 R CB 0.154 30.394 30.300 -0.100 0.000 1.111 540 R HN 0.453 nan 8.270 nan 0.000 0.578 541 P HA 0.095 nan 4.420 nan 0.000 0.269 541 P C -0.419 176.863 177.300 -0.031 0.000 1.217 541 P CA 0.055 63.136 63.100 -0.032 0.000 0.783 541 P CB 0.691 32.373 31.700 -0.029 0.000 0.898 542 S N 0.116 115.803 115.700 -0.022 0.000 2.562 542 S HA 0.178 4.648 4.470 -0.000 0.000 0.274 542 S C -0.297 174.297 174.600 -0.011 0.000 1.160 542 S CA -0.611 57.578 58.200 -0.018 0.000 0.933 542 S CB 0.604 63.793 63.200 -0.018 0.000 1.100 542 S HN 0.276 nan 8.310 nan 0.000 0.468 543 D N 2.153 122.547 120.400 -0.009 0.000 2.371 543 D HA 0.044 4.684 4.640 -0.000 0.000 0.234 543 D C 1.570 177.869 176.300 -0.001 0.000 1.049 543 D CA 0.839 54.836 54.000 -0.005 0.000 0.907 543 D CB 0.056 40.853 40.800 -0.005 0.000 0.891 543 D HN 0.631 nan 8.370 nan 0.000 0.531 544 T N -3.099 111.455 114.554 0.000 0.000 3.186 544 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 544 T C 1.669 176.374 174.700 0.007 0.000 1.029 544 T CA -0.014 62.090 62.100 0.005 0.000 0.916 544 T CB -0.159 68.714 68.868 0.009 0.000 1.041 544 T HN 0.037 nan 8.240 nan 0.000 0.562 545 V N -0.848 119.068 119.914 0.004 0.000 2.725 545 V HA 0.174 4.294 4.120 -0.000 0.000 0.247 545 V C 2.593 178.690 176.094 0.006 0.000 1.058 545 V CA 0.971 63.275 62.300 0.005 0.000 1.080 545 V CB -0.521 31.303 31.823 0.002 0.000 0.713 545 V HN 0.375 nan 8.190 nan 0.000 0.465 546 K N 0.850 121.253 120.400 0.004 0.000 2.057 546 K HA -0.236 4.083 4.320 -0.000 0.000 0.206 546 K C 2.208 178.812 176.600 0.006 0.000 1.050 546 K CA 2.117 58.406 56.287 0.004 0.000 0.935 546 K CB -0.611 31.891 32.500 0.003 0.000 0.715 546 K HN 0.607 nan 8.250 nan 0.000 0.439 547 Q N 0.534 120.338 119.800 0.007 0.000 2.368 547 Q HA -0.182 4.158 4.340 -0.000 0.000 0.210 547 Q C 1.413 177.418 176.000 0.010 0.000 0.982 547 Q CA 1.626 57.434 55.803 0.008 0.000 0.884 547 Q CB 0.196 28.940 28.738 0.009 0.000 0.933 547 Q HN 0.425 nan 8.270 nan 0.000 0.460 548 E N -0.569 119.637 120.200 0.010 0.000 2.052 548 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 548 E C 1.899 178.504 176.600 0.009 0.000 0.958 548 E CA 1.246 57.653 56.400 0.011 0.000 0.835 548 E CB -0.489 29.219 29.700 0.013 0.000 0.811 548 E HN 0.076 nan 8.360 nan 0.000 0.462 549 V N 1.170 121.090 119.914 0.009 0.000 2.660 549 V HA -0.215 3.905 4.120 -0.000 0.000 0.257 549 V C 2.078 178.178 176.094 0.009 0.000 1.088 549 V CA 1.984 64.289 62.300 0.008 0.000 1.106 549 V CB -0.550 31.277 31.823 0.007 0.000 0.686 549 V HN 0.209 nan 8.190 nan 0.000 0.481 550 S N -1.066 114.640 115.700 0.009 0.000 2.486 550 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 550 S C 1.979 176.586 174.600 0.011 0.000 1.011 550 S CA 0.277 58.483 58.200 0.010 0.000 0.921 550 S CB -0.107 63.098 63.200 0.009 0.000 0.785 550 S HN 0.593 nan 8.310 nan 0.000 0.517 551 R N 0.988 121.494 120.500 0.010 0.000 2.299 551 R HA 0.170 4.510 4.340 -0.000 0.000 0.197 551 R C 1.963 178.269 176.300 0.010 0.000 0.971 551 R CA 0.212 56.319 56.100 0.011 0.000 1.030 551 R CB 0.085 30.390 30.300 0.009 0.000 0.932 551 R HN 0.126 nan 8.270 nan 0.000 0.477 552 R N 0.313 120.819 120.500 0.010 0.000 2.043 552 R HA -0.074 4.266 4.340 -0.000 0.000 0.221 552 R C 2.520 178.831 176.300 0.018 0.000 1.196 552 R CA 1.468 57.574 56.100 0.010 0.000 0.949 552 R CB -1.165 29.141 30.300 0.009 0.000 0.838 552 R HN 0.401 nan 8.270 nan 0.000 0.446 553 C N 1.576 120.887 119.300 0.019 0.000 2.396 553 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 553 C C 2.737 177.745 174.990 0.029 0.000 1.231 553 C CA 1.351 60.383 59.018 0.024 0.000 1.775 553 C CB -1.518 26.233 27.740 0.018 0.000 2.036 553 C HN 0.594 nan 8.230 nan 0.000 0.484 554 Q N 1.868 121.683 119.800 0.025 0.000 2.123 554 Q HA 0.074 4.414 4.340 -0.000 0.000 0.199 554 Q C 2.181 178.204 176.000 0.038 0.000 0.966 554 Q CA 1.664 57.484 55.803 0.028 0.000 0.845 554 Q CB -0.476 28.275 28.738 0.021 0.000 0.907 554 Q HN 0.655 nan 8.270 nan 0.000 0.439 555 A N 1.002 123.843 122.820 0.035 0.000 2.021 555 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 555 A C 2.011 179.637 177.584 0.070 0.000 1.163 555 A CA 0.275 52.337 52.037 0.041 0.000 0.676 555 A CB -0.339 18.669 19.000 0.012 0.000 0.818 555 A HN 0.437 nan 8.150 nan 0.000 0.453 556 L N -0.777 120.486 121.223 0.067 0.000 2.044 556 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 556 L C 2.908 179.863 176.870 0.142 0.000 1.075 556 L CA 1.327 56.229 54.840 0.103 0.000 0.747 556 L CB -0.451 41.649 42.059 0.069 0.000 0.903 556 L HN 0.422 nan 8.230 nan 0.000 0.435 557 A N -0.999 121.874 122.820 0.089 0.000 1.873 557 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 557 A C 2.400 180.031 177.584 0.078 0.000 1.186 557 A CA 1.820 53.898 52.037 0.068 0.000 0.616 557 A CB -0.943 18.082 19.000 0.042 0.000 0.823 557 A HN 0.466 nan 8.150 nan 0.000 0.442 558 S N -2.129 113.624 115.700 0.087 0.000 2.488 558 S HA -0.164 4.306 4.470 -0.000 0.000 0.246 558 S C 1.369 176.057 174.600 0.148 0.000 0.992 558 S CA 1.747 60.001 58.200 0.090 0.000 0.963 558 S CB -0.516 62.732 63.200 0.081 0.000 0.754 558 S HN 0.598 nan 8.310 nan 0.000 0.519 559 F N 0.094 120.045 119.950 0.002 0.000 2.553 559 F HA 0.407 4.934 4.527 0.000 0.000 0.282 559 F C 1.692 177.493 175.800 0.002 0.000 1.089 559 F CA 0.413 58.414 58.000 0.002 0.000 1.411 559 F CB -0.453 38.548 39.000 0.002 0.000 1.125 559 F HN 0.169 nan 8.300 nan 0.000 0.610 560 M N 0.970 120.580 119.600 0.016 0.000 2.144 560 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 560 M C 1.942 178.158 176.300 -0.140 0.000 1.067 560 M CA 1.672 56.924 55.300 -0.080 0.000 1.095 560 M CB -0.455 32.156 32.600 0.018 0.000 1.365 560 M HN 0.053 nan 8.290 nan 0.000 0.406 561 E N -1.043 119.106 120.200 -0.087 0.000 2.028 561 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 561 E C 2.077 178.601 176.600 -0.127 0.000 0.988 561 E CA 1.893 58.247 56.400 -0.077 0.000 0.799 561 E CB -0.996 28.686 29.700 -0.031 0.000 0.755 561 E HN 0.445 nan 8.360 nan 0.000 0.447 562 T N 2.277 116.737 114.554 -0.155 0.000 2.721 562 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 562 T C 1.832 176.366 174.700 -0.277 0.000 1.038 562 T CA 0.959 62.949 62.100 -0.183 0.000 1.145 562 T CB -0.265 68.504 68.868 -0.165 0.000 0.858 562 T HN -0.036 nan 8.240 nan 0.000 0.459 563 L N 0.773 121.733 121.223 -0.438 0.000 1.976 563 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 563 L C 2.369 179.122 176.870 -0.196 0.000 1.071 563 L CA 1.774 56.383 54.840 -0.385 0.000 0.746 563 L CB -0.814 40.983 42.059 -0.436 0.000 0.890 563 L HN 0.227 nan 8.230 nan 0.000 0.432 564 M N -1.111 118.398 119.600 -0.151 0.000 2.108 564 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 564 M C 2.074 178.328 176.300 -0.078 0.000 1.066 564 M CA 1.508 56.753 55.300 -0.092 0.000 1.107 564 M CB -1.504 31.053 32.600 -0.070 0.000 1.356 564 M HN 0.339 nan 8.290 nan 0.000 0.406 565 D N 0.451 120.801 120.400 -0.084 0.000 2.084 565 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 565 D C 1.805 178.070 176.300 -0.059 0.000 0.990 565 D CA 1.336 55.299 54.000 -0.061 0.000 0.826 565 D CB -0.071 40.695 40.800 -0.057 0.000 0.971 565 D HN 0.519 nan 8.370 nan 0.000 0.453 566 E N -0.202 119.951 120.200 -0.078 0.000 2.333 566 E HA -0.119 4.230 4.350 -0.000 0.000 0.198 566 E C 1.855 178.424 176.600 -0.051 0.000 1.007 566 E CA 0.452 56.815 56.400 -0.061 0.000 0.845 566 E CB 0.347 30.002 29.700 -0.076 0.000 0.766 566 E HN 0.142 nan 8.360 nan 0.000 0.507 567 V N -0.625 119.255 119.914 -0.058 0.000 2.602 567 V HA -0.099 4.021 4.120 -0.000 0.000 0.235 567 V C 2.115 178.188 176.094 -0.034 0.000 1.087 567 V CA 1.178 63.452 62.300 -0.044 0.000 1.117 567 V CB 0.124 31.917 31.823 -0.051 0.000 0.820 567 V HN 0.194 nan 8.190 nan 0.000 0.490 568 S N -0.600 115.078 115.700 -0.036 0.000 2.462 568 S HA -0.185 4.285 4.470 -0.000 0.000 0.243 568 S C 1.979 176.565 174.600 -0.022 0.000 1.003 568 S CA 1.358 59.541 58.200 -0.027 0.000 0.970 568 S CB -0.205 62.978 63.200 -0.028 0.000 0.762 568 S HN 0.346 nan 8.310 nan 0.000 0.510 569 R N -0.207 120.278 120.500 -0.024 0.000 2.191 569 R HA 0.365 4.705 4.340 -0.000 0.000 0.196 569 R C 2.354 178.645 176.300 -0.015 0.000 0.991 569 R CA 0.939 57.029 56.100 -0.018 0.000 1.075 569 R CB -1.123 29.166 30.300 -0.018 0.000 1.040 569 R HN 0.397 nan 8.270 nan 0.000 0.526 570 A N 2.157 124.966 122.820 -0.018 0.000 1.821 570 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 570 A C 0.820 178.397 177.584 -0.011 0.000 1.214 570 A CA 1.573 53.602 52.037 -0.014 0.000 0.608 570 A CB -0.876 18.115 19.000 -0.015 0.000 0.862 570 A HN 0.442 nan 8.150 nan 0.000 0.448 571 D N -2.408 117.984 120.400 -0.013 0.000 2.380 571 D HA 0.544 5.184 4.640 -0.000 0.000 0.254 571 D C -0.068 176.226 176.300 -0.010 0.000 1.288 571 D CA 0.545 54.539 54.000 -0.010 0.000 1.008 571 D CB 0.507 41.300 40.800 -0.011 0.000 1.099 571 D HN 1.317 nan 8.370 nan 0.000 0.537 572 L N 0.000 121.218 121.223 -0.008 0.000 2.949 572 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 572 L CA 0.000 nan 54.840 nan 0.000 0.813 572 L CB 0.000 nan 42.059 nan 0.000 0.961 572 L HN 0.000 nan 8.230 nan 0.000 0.502