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 1nex_1_D DATA FIRST_RESID 270 DATA SEQUENCE LKRDLITSLP FEISLKIFNY LQFEDIINSL GVSQNWNKII RKSTSLWKKL DATA SEQUENCE LISENFVSPK GFNSLNLKLS QKYPKLSQQD RLRLSFLENI FILKNWYNPK DATA SEQUENCE FVPQRTTLRG HXTSVITCLQ FEDNYVITGA DDKXIRVYDS INKKFLLQLS DATA SEQUENCE GHDGGVWALK YAHGGILVSG STDRTVRVWD IKKGCCTHVF EGHNSTVRCL DATA SEQUENCE DIVEYKNIKY IVTGSRDNTL HVWKLPKXXX XXXXXXXXDY PLVFHTPEEN DATA SEQUENCE PYFVGVLRGH XASVRTVSGH GNIVVSGSYD NTLIVWDVAQ XKCLYILSGH DATA SEQUENCE TDRIYSTIYD HERKRCISAS XDTTIRIWDL EXXXXNGELX XXXXXXXXXX DATA SEQUENCE XXXXXXYTLQ GHTALVGLLR LSDKFLVSAA ADGSIRGWDA NDYSRKFSYH DATA SEQUENCE HTNLSAITTF YVSDNILVSG SENQFNIYNL RSGKLVHANI LKDADQIWSV DATA SEQUENCE NFKGKTLVAA VEKDGQSFLE ILDFS 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 270 L HA 0.000 nan 4.340 nan 0.000 0.249 270 L C 0.000 176.879 176.870 0.016 0.000 1.165 270 L CA 0.000 54.847 54.840 0.011 0.000 0.813 270 L CB 0.000 42.066 42.059 0.011 0.000 0.961 271 K N 1.363 121.773 120.400 0.017 0.000 2.494 271 K HA 0.270 4.590 4.320 0.000 0.000 0.273 271 K C -0.630 175.989 176.600 0.031 0.000 0.970 271 K CA 0.026 56.327 56.287 0.023 0.000 0.963 271 K CB 0.428 32.941 32.500 0.022 0.000 0.913 271 K HN 0.407 nan 8.250 nan 0.000 0.502 272 R N 2.011 122.537 120.500 0.043 0.000 3.270 272 R HA 0.006 4.346 4.340 0.000 0.000 0.299 272 R C -1.901 174.448 176.300 0.082 0.000 1.188 272 R CA -0.576 55.555 56.100 0.053 0.000 1.090 272 R CB 0.706 31.029 30.300 0.039 0.000 1.329 272 R HN 0.984 nan 8.270 nan 0.000 0.381 273 D N 5.283 125.748 120.400 0.108 0.000 2.545 273 D HA 0.063 4.703 4.640 0.000 0.000 0.227 273 D C 1.378 177.767 176.300 0.150 0.000 1.150 273 D CA -0.134 53.976 54.000 0.184 0.000 1.046 273 D CB 0.287 41.220 40.800 0.222 0.000 1.098 273 D HN 0.544 nan 8.370 nan 0.000 0.502 274 L N 2.841 124.126 121.223 0.104 0.000 2.089 274 L HA -0.226 4.114 4.340 0.000 0.000 0.213 274 L C 2.506 179.367 176.870 -0.015 0.000 1.079 274 L CA 0.987 55.847 54.840 0.033 0.000 0.758 274 L CB -0.333 41.727 42.059 0.002 0.000 0.891 274 L HN 0.468 nan 8.230 nan 0.000 0.433 275 I N -0.719 119.825 120.570 -0.044 0.000 2.226 275 I HA -0.290 3.880 4.170 0.000 0.000 0.245 275 I C 2.284 178.344 176.117 -0.095 0.000 1.100 275 I CA 1.675 62.838 61.300 -0.229 0.000 1.374 275 I CB -0.043 37.560 38.000 -0.661 0.000 1.057 275 I HN 0.337 nan 8.210 nan 0.000 0.413 276 T N -0.502 114.087 114.554 0.059 0.000 2.896 276 T HA -0.060 4.290 4.350 0.000 0.000 0.263 276 T C 1.987 176.735 174.700 0.080 0.000 1.050 276 T CA 1.282 63.449 62.100 0.112 0.000 1.140 276 T CB 0.049 69.035 68.868 0.197 0.000 0.877 276 T HN 0.280 nan 8.240 nan 0.000 0.457 277 S N 0.903 116.643 115.700 0.066 0.000 2.357 277 S HA 0.133 4.603 4.470 0.000 0.000 0.221 277 S C 0.817 175.436 174.600 0.032 0.000 1.031 277 S CA 0.294 58.523 58.200 0.049 0.000 0.982 277 S CB -0.231 62.996 63.200 0.044 0.000 0.853 277 S HN 0.187 nan 8.310 nan 0.000 0.458 278 L N 2.380 123.609 121.223 0.011 0.000 2.482 278 L HA 0.223 4.563 4.340 0.000 0.000 0.273 278 L C -2.269 174.617 176.870 0.026 0.000 1.228 278 L CA -1.570 53.270 54.840 0.000 0.000 0.827 278 L CB -1.001 41.034 42.059 -0.039 0.000 1.099 278 L HN 0.016 nan 8.230 nan 0.000 0.494 279 P HA -0.013 nan 4.420 nan 0.000 0.269 279 P C 0.694 178.053 177.300 0.100 0.000 1.209 279 P CA -0.184 62.958 63.100 0.070 0.000 0.776 279 P CB 0.360 32.089 31.700 0.048 0.000 0.876 280 F N 3.011 122.954 119.950 -0.011 0.000 2.085 280 F HA -0.301 4.226 4.527 0.000 0.000 0.299 280 F C 1.871 177.663 175.800 -0.014 0.000 1.096 280 F CA 2.072 60.067 58.000 -0.009 0.000 1.227 280 F CB -0.450 38.550 39.000 0.001 0.000 0.983 280 F HN 0.335 nan 8.300 nan 0.000 0.482 281 E N 0.433 120.589 120.200 -0.074 0.000 2.038 281 E HA -0.192 4.158 4.350 0.000 0.000 0.195 281 E C 2.176 178.663 176.600 -0.189 0.000 1.000 281 E CA 1.937 58.226 56.400 -0.184 0.000 0.803 281 E CB -0.594 29.075 29.700 -0.052 0.000 0.750 281 E HN 0.509 nan 8.360 nan 0.000 0.448 282 I N 0.306 120.810 120.570 -0.110 0.000 2.286 282 I HA -0.259 3.911 4.170 0.000 0.000 0.248 282 I C 2.072 178.097 176.117 -0.153 0.000 1.115 282 I CA 1.074 62.310 61.300 -0.105 0.000 1.392 282 I CB -0.150 37.813 38.000 -0.063 0.000 1.065 282 I HN -0.036 nan 8.210 nan 0.000 0.418 283 S N 0.223 115.815 115.700 -0.179 0.000 2.406 283 S HA -0.006 4.464 4.470 0.000 0.000 0.228 283 S C 1.970 176.437 174.600 -0.222 0.000 1.020 283 S CA 0.876 58.933 58.200 -0.239 0.000 0.965 283 S CB -0.261 62.825 63.200 -0.189 0.000 0.798 283 S HN 0.353 nan 8.310 nan 0.000 0.488 284 L N 1.249 122.319 121.223 -0.255 0.000 2.093 284 L HA -0.112 4.228 4.340 0.000 0.000 0.208 284 L C 2.397 179.156 176.870 -0.186 0.000 1.085 284 L CA 1.136 55.850 54.840 -0.209 0.000 0.755 284 L CB -0.435 41.370 42.059 -0.422 0.000 0.904 284 L HN 0.269 nan 8.230 nan 0.000 0.435 285 K N 0.422 120.691 120.400 -0.218 0.000 2.009 285 K HA -0.199 4.122 4.320 0.000 0.000 0.210 285 K C 2.033 178.501 176.600 -0.220 0.000 1.049 285 K CA 1.546 57.688 56.287 -0.241 0.000 0.929 285 K CB -0.367 32.045 32.500 -0.146 0.000 0.714 285 K HN 0.233 nan 8.250 nan 0.000 0.440 286 I N 0.411 120.894 120.570 -0.145 0.000 2.118 286 I HA -0.310 3.861 4.170 0.000 0.000 0.241 286 I C 2.241 178.250 176.117 -0.179 0.000 1.070 286 I CA 1.518 62.744 61.300 -0.122 0.000 1.327 286 I CB -0.461 37.335 38.000 -0.339 0.000 1.034 286 I HN 0.024 nan 8.210 nan 0.000 0.405 287 F N 1.288 121.134 119.950 -0.174 0.000 2.161 287 F HA -0.200 4.327 4.527 0.000 0.000 0.300 287 F C 2.291 177.963 175.800 -0.213 0.000 1.089 287 F CA 1.289 59.175 58.000 -0.191 0.000 1.282 287 F CB -0.881 37.968 39.000 -0.251 0.000 1.010 287 F HN 0.149 nan 8.300 nan 0.000 0.485 288 N N -1.132 117.495 118.700 -0.120 0.000 2.573 288 N HA -0.165 4.575 4.740 0.000 0.000 0.187 288 N C 0.889 176.235 175.510 -0.274 0.000 1.107 288 N CA 0.780 53.677 53.050 -0.255 0.000 0.918 288 N CB -0.329 37.936 38.487 -0.370 0.000 0.966 288 N HN 0.311 nan 8.380 nan 0.000 0.448 289 Y N 0.019 120.286 120.300 -0.055 0.000 2.458 289 Y HA 0.335 4.885 4.550 0.000 0.000 0.256 289 Y C 0.657 176.542 175.900 -0.025 0.000 1.159 289 Y CA -0.165 57.906 58.100 -0.047 0.000 1.261 289 Y CB 0.315 38.737 38.460 -0.064 0.000 1.119 289 Y HN -0.124 nan 8.280 nan 0.000 0.524 290 L N 0.048 121.338 121.223 0.111 0.000 2.334 290 L HA 0.378 4.718 4.340 0.000 0.000 0.272 290 L C 0.097 177.015 176.870 0.080 0.000 1.020 290 L CA -0.952 53.948 54.840 0.099 0.000 0.812 290 L CB 1.419 43.555 42.059 0.128 0.000 1.264 290 L HN -0.048 nan 8.230 nan 0.000 0.439 291 Q N 0.406 120.251 119.800 0.074 0.000 2.368 291 Q HA 0.077 4.417 4.340 0.000 0.000 0.237 291 Q C 0.773 176.830 176.000 0.095 0.000 0.987 291 Q CA -0.181 55.674 55.803 0.085 0.000 0.896 291 Q CB 0.870 29.623 28.738 0.025 0.000 1.241 291 Q HN 0.596 nan 8.270 nan 0.000 0.485 292 F N 0.576 120.607 119.950 0.134 0.000 2.161 292 F HA -0.192 4.335 4.527 0.000 0.000 0.300 292 F C 1.276 177.210 175.800 0.222 0.000 1.089 292 F CA 1.508 59.613 58.000 0.175 0.000 1.282 292 F CB -0.212 39.071 39.000 0.472 0.000 1.010 292 F HN 0.548 nan 8.300 nan 0.000 0.485 293 E N 0.717 120.507 120.200 -0.683 0.000 2.118 293 E HA -0.191 4.159 4.350 0.000 0.000 0.195 293 E C 1.752 178.318 176.600 -0.057 0.000 0.992 293 E CA 1.645 57.787 56.400 -0.430 0.000 0.804 293 E CB -0.449 28.942 29.700 -0.514 0.000 0.741 293 E HN 0.501 nan 8.360 nan 0.000 0.458 294 D N 0.084 120.478 120.400 -0.011 0.000 2.269 294 D HA -0.072 4.568 4.640 0.000 0.000 0.208 294 D C 1.786 178.198 176.300 0.186 0.000 0.963 294 D CA 0.665 54.721 54.000 0.094 0.000 0.864 294 D CB 0.070 40.929 40.800 0.100 0.000 0.936 294 D HN 0.250 nan 8.370 nan 0.000 0.505 295 I N 0.223 120.892 120.570 0.166 0.000 2.406 295 I HA -0.124 4.046 4.170 0.000 0.000 0.249 295 I C 2.154 178.394 176.117 0.205 0.000 1.122 295 I CA 0.530 61.918 61.300 0.147 0.000 1.431 295 I CB -0.128 37.858 38.000 -0.024 0.000 1.087 295 I HN -0.083 nan 8.210 nan 0.000 0.424 296 I N 1.153 121.875 120.570 0.253 0.000 2.439 296 I HA -0.224 3.946 4.170 0.000 0.000 0.251 296 I C 2.293 178.529 176.117 0.198 0.000 1.139 296 I CA 1.185 62.646 61.300 0.268 0.000 1.438 296 I CB -0.430 37.754 38.000 0.307 0.000 1.085 296 I HN 0.226 nan 8.210 nan 0.000 0.427 297 N N -0.149 118.655 118.700 0.173 0.000 2.171 297 N HA -0.121 4.619 4.740 0.000 0.000 0.184 297 N C 1.928 177.549 175.510 0.185 0.000 1.021 297 N CA 1.387 54.522 53.050 0.143 0.000 0.854 297 N CB -0.103 38.453 38.487 0.115 0.000 0.994 297 N HN 0.220 nan 8.380 nan 0.000 0.426 298 S N 1.377 117.251 115.700 0.291 0.000 2.440 298 S HA -0.052 4.418 4.470 0.000 0.000 0.238 298 S C 1.901 176.745 174.600 0.407 0.000 1.010 298 S CA 0.588 59.087 58.200 0.497 0.000 0.972 298 S CB -0.127 63.506 63.200 0.721 0.000 0.774 298 S HN 0.219 nan 8.310 nan 0.000 0.501 299 L N 0.443 121.820 121.223 0.257 0.000 2.465 299 L HA 0.078 4.419 4.340 0.000 0.000 0.224 299 L C 1.851 178.816 176.870 0.159 0.000 1.145 299 L CA 0.762 55.727 54.840 0.207 0.000 0.834 299 L CB -0.129 42.041 42.059 0.184 0.000 0.944 299 L HN 0.358 nan 8.230 nan 0.000 0.451 300 G N -2.461 106.416 108.800 0.128 0.000 3.774 300 G HA2 0.217 4.177 3.960 0.000 0.000 0.287 300 G HA3 0.217 4.177 3.960 0.000 0.000 0.287 300 G C 0.973 175.873 174.900 0.000 0.000 1.030 300 G CA -0.069 45.069 45.100 0.064 0.000 0.824 300 G HN 0.067 nan 8.290 nan 0.000 0.518 301 V N 0.624 120.516 119.914 -0.036 0.000 2.331 301 V HA 0.178 4.298 4.120 0.000 0.000 0.242 301 V C 1.356 177.310 176.094 -0.233 0.000 1.034 301 V CA 1.798 63.941 62.300 -0.261 0.000 1.027 301 V CB 0.253 31.642 31.823 -0.722 0.000 0.667 301 V HN 0.556 nan 8.190 nan 0.000 0.457 302 S N -2.952 112.678 115.700 -0.117 0.000 2.587 302 S HA 0.281 4.751 4.470 0.000 0.000 0.269 302 S C 0.036 174.690 174.600 0.090 0.000 1.154 302 S CA -0.655 57.523 58.200 -0.036 0.000 0.824 302 S CB 1.635 64.783 63.200 -0.086 0.000 1.118 302 S HN 0.024 nan 8.310 nan 0.000 0.462 303 Q N 1.211 121.058 119.800 0.079 0.000 2.152 303 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 303 Q C 1.619 177.708 176.000 0.149 0.000 0.985 303 Q CA 1.730 57.591 55.803 0.097 0.000 0.863 303 Q CB -0.545 28.233 28.738 0.068 0.000 0.904 303 Q HN 0.772 nan 8.270 nan 0.000 0.422 304 N N -0.648 118.168 118.700 0.194 0.000 2.171 304 N HA -0.134 4.606 4.740 0.000 0.000 0.184 304 N C 1.474 177.192 175.510 0.347 0.000 1.021 304 N CA 0.713 53.908 53.050 0.242 0.000 0.854 304 N CB -0.007 38.631 38.487 0.251 0.000 0.994 304 N HN 0.232 nan 8.380 nan 0.000 0.426 305 W N 1.924 123.295 121.300 0.118 0.000 2.355 305 W HA -0.041 4.619 4.660 0.000 0.000 0.309 305 W C 2.309 178.894 176.519 0.111 0.000 1.206 305 W CA 0.840 58.281 57.345 0.160 0.000 1.284 305 W CB -1.238 28.329 29.460 0.179 0.000 1.145 305 W HN 0.213 nan 8.180 nan 0.000 0.502 306 N N 0.503 119.395 118.700 0.320 0.000 2.104 306 N HA -0.234 4.506 4.740 0.000 0.000 0.190 306 N C 1.803 177.402 175.510 0.150 0.000 1.024 306 N CA 2.100 55.266 53.050 0.193 0.000 0.853 306 N CB -0.347 38.224 38.487 0.140 0.000 1.008 306 N HN 0.088 nan 8.380 nan 0.000 0.424 307 K N 0.295 120.784 120.400 0.149 0.000 2.001 307 K HA -0.085 4.235 4.320 0.000 0.000 0.208 307 K C 1.991 178.667 176.600 0.127 0.000 1.048 307 K CA 1.271 57.624 56.287 0.110 0.000 0.932 307 K CB -0.214 32.340 32.500 0.090 0.000 0.715 307 K HN 0.221 nan 8.250 nan 0.000 0.437 308 I N 1.180 121.851 120.570 0.168 0.000 2.118 308 I HA -0.329 3.841 4.170 0.000 0.000 0.241 308 I C 2.386 178.637 176.117 0.223 0.000 1.070 308 I CA 1.461 62.912 61.300 0.252 0.000 1.327 308 I CB -0.278 37.868 38.000 0.244 0.000 1.034 308 I HN 0.225 nan 8.210 nan 0.000 0.405 309 I N 0.319 120.923 120.570 0.057 0.000 2.315 309 I HA -0.229 3.941 4.170 0.000 0.000 0.248 309 I C 2.104 178.333 176.117 0.186 0.000 1.117 309 I CA 1.239 62.505 61.300 -0.058 0.000 1.404 309 I CB -0.308 37.554 38.000 -0.230 0.000 1.071 309 I HN 0.173 nan 8.210 nan 0.000 0.419 310 R N 0.637 121.249 120.500 0.186 0.000 2.320 310 R HA -0.020 4.320 4.340 0.000 0.000 0.211 310 R C 1.756 178.152 176.300 0.159 0.000 0.931 310 R CA 0.180 56.388 56.100 0.180 0.000 1.071 310 R CB -0.069 30.279 30.300 0.080 0.000 1.025 310 R HN 0.356 nan 8.270 nan 0.000 0.495 311 K N 0.622 121.140 120.400 0.196 0.000 2.308 311 K HA 0.059 4.380 4.320 0.000 0.000 0.197 311 K C 0.452 177.215 176.600 0.272 0.000 1.049 311 K CA 0.224 56.617 56.287 0.178 0.000 0.991 311 K CB 0.464 33.029 32.500 0.108 0.000 0.836 311 K HN -0.095 nan 8.250 nan 0.000 0.500 312 S N 0.410 116.302 115.700 0.320 0.000 2.439 312 S HA 0.105 4.575 4.470 0.000 0.000 0.282 312 S C 0.605 175.354 174.600 0.249 0.000 1.170 312 S CA -0.478 57.874 58.200 0.253 0.000 1.054 312 S CB 1.349 64.597 63.200 0.080 0.000 0.956 312 S HN 0.229 nan 8.310 nan 0.000 0.490 313 T N 3.605 118.280 114.554 0.201 0.000 2.852 313 T HA -0.087 4.263 4.350 0.000 0.000 0.256 313 T C 2.277 177.068 174.700 0.152 0.000 1.038 313 T CA 1.539 63.769 62.100 0.218 0.000 1.141 313 T CB -0.395 68.579 68.868 0.176 0.000 0.869 313 T HN 0.846 nan 8.240 nan 0.000 0.439 314 S N 2.273 118.000 115.700 0.044 0.000 2.365 314 S HA -0.141 4.329 4.470 0.000 0.000 0.225 314 S C 2.096 176.638 174.600 -0.097 0.000 1.039 314 S CA 1.341 59.509 58.200 -0.053 0.000 1.033 314 S CB -1.068 62.082 63.200 -0.084 0.000 0.887 314 S HN 0.492 nan 8.310 nan 0.000 0.447 315 L N -0.689 120.447 121.223 -0.145 0.000 2.043 315 L HA -0.118 4.222 4.340 0.000 0.000 0.212 315 L C 2.326 178.910 176.870 -0.477 0.000 1.075 315 L CA 2.017 56.648 54.840 -0.348 0.000 0.752 315 L CB -0.354 41.432 42.059 -0.456 0.000 0.891 315 L HN 0.470 nan 8.230 nan 0.000 0.432 316 W N -0.194 121.061 121.300 -0.076 0.000 2.770 316 W HA -0.013 4.648 4.660 0.000 0.000 0.256 316 W C 2.552 179.072 176.519 0.001 0.000 1.291 316 W CA 0.606 57.902 57.345 -0.081 0.000 1.396 316 W CB 0.026 29.473 29.460 -0.022 0.000 1.114 316 W HN 0.080 nan 8.180 nan 0.000 0.637 317 K N 1.268 121.772 120.400 0.174 0.000 2.025 317 K HA -0.144 4.176 4.320 0.000 0.000 0.207 317 K C 1.859 178.486 176.600 0.045 0.000 1.049 317 K CA 1.414 57.794 56.287 0.155 0.000 0.933 317 K CB -0.091 32.324 32.500 -0.141 0.000 0.714 317 K HN -0.063 nan 8.250 nan 0.000 0.438 318 K N 0.524 120.881 120.400 -0.071 0.000 2.063 318 K HA -0.146 4.174 4.320 0.000 0.000 0.208 318 K C 2.164 178.718 176.600 -0.076 0.000 1.048 318 K CA 1.556 57.785 56.287 -0.097 0.000 0.928 318 K CB -0.198 32.208 32.500 -0.157 0.000 0.713 318 K HN 0.153 nan 8.250 nan 0.000 0.442 319 L N 0.921 122.054 121.223 -0.151 0.000 1.994 319 L HA -0.220 4.120 4.340 0.000 0.000 0.208 319 L C 2.390 179.319 176.870 0.099 0.000 1.071 319 L CA 1.187 55.907 54.840 -0.200 0.000 0.745 319 L CB -0.437 41.180 42.059 -0.737 0.000 0.892 319 L HN 0.176 nan 8.230 nan 0.000 0.431 320 L N -0.544 120.831 121.223 0.253 0.000 2.043 320 L HA -0.287 4.053 4.340 0.000 0.000 0.212 320 L C 2.476 179.496 176.870 0.250 0.000 1.075 320 L CA 1.514 56.641 54.840 0.479 0.000 0.752 320 L CB -0.438 41.910 42.059 0.483 0.000 0.891 320 L HN 0.257 nan 8.230 nan 0.000 0.432 321 I N -0.550 120.114 120.570 0.156 0.000 2.252 321 I HA -0.274 3.896 4.170 0.000 0.000 0.245 321 I C 2.770 178.885 176.117 -0.003 0.000 1.102 321 I CA 1.522 62.865 61.300 0.073 0.000 1.385 321 I CB -0.301 37.723 38.000 0.041 0.000 1.064 321 I HN 0.363 nan 8.210 nan 0.000 0.414 322 S N 0.295 115.991 115.700 -0.007 0.000 2.382 322 S HA -0.163 4.307 4.470 0.000 0.000 0.228 322 S C 1.702 176.254 174.600 -0.081 0.000 1.027 322 S CA 0.965 59.148 58.200 -0.029 0.000 0.991 322 S CB -0.376 62.822 63.200 -0.004 0.000 0.823 322 S HN 0.397 nan 8.310 nan 0.000 0.469 323 E N 1.740 121.843 120.200 -0.162 0.000 2.511 323 E HA 0.069 4.419 4.350 0.000 0.000 0.196 323 E C -0.217 176.013 176.600 -0.617 0.000 1.066 323 E CA 0.026 56.147 56.400 -0.464 0.000 0.871 323 E CB -0.393 28.782 29.700 -0.875 0.000 0.863 323 E HN 0.567 nan 8.360 nan 0.000 0.520 324 N N -0.291 118.215 118.700 -0.323 0.000 2.783 324 N HA -0.201 4.539 4.740 0.000 0.000 0.247 324 N C 0.206 175.661 175.510 -0.092 0.000 1.089 324 N CA 0.557 53.506 53.050 -0.167 0.000 0.690 324 N CB -1.979 36.436 38.487 -0.120 0.000 0.991 324 N HN 0.285 nan 8.380 nan 0.000 0.552 325 F N -0.580 119.417 119.950 0.078 0.000 2.664 325 F HA 0.210 4.737 4.527 0.000 0.000 0.296 325 F C 1.416 177.259 175.800 0.072 0.000 1.125 325 F CA 0.016 58.054 58.000 0.063 0.000 1.444 325 F CB 0.729 39.780 39.000 0.086 0.000 1.114 325 F HN 0.062 nan 8.300 nan 0.000 0.576 326 V N -1.004 119.060 119.914 0.251 0.000 3.147 326 V HA 0.371 4.491 4.120 0.000 0.000 0.299 326 V C -0.866 175.323 176.094 0.160 0.000 1.302 326 V CA -0.719 61.697 62.300 0.194 0.000 1.015 326 V CB 2.271 34.224 31.823 0.218 0.000 1.086 326 V HN -0.090 nan 8.190 nan 0.000 0.437 327 S N 4.919 120.700 115.700 0.135 0.000 2.646 327 S HA 0.471 4.941 4.470 0.000 0.000 0.276 327 S C -2.030 172.654 174.600 0.141 0.000 1.222 327 S CA -0.898 57.362 58.200 0.101 0.000 1.014 327 S CB 1.710 64.950 63.200 0.066 0.000 0.991 327 S HN 0.770 nan 8.310 nan 0.000 0.533 328 P HA -0.067 nan 4.420 nan 0.000 0.215 328 P C 0.731 178.096 177.300 0.108 0.000 1.153 328 P CA 1.275 64.413 63.100 0.065 0.000 0.853 328 P CB 0.169 31.872 31.700 0.005 0.000 0.788 329 K N -1.467 118.987 120.400 0.090 0.000 2.365 329 K HA 0.111 4.431 4.320 0.000 0.000 0.197 329 K C 1.897 178.574 176.600 0.128 0.000 1.042 329 K CA 0.885 57.231 56.287 0.099 0.000 0.987 329 K CB -0.399 32.142 32.500 0.067 0.000 0.779 329 K HN 0.123 nan 8.250 nan 0.000 0.484 330 G N -0.076 108.806 108.800 0.137 0.000 3.141 330 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 330 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 330 G C 0.806 175.791 174.900 0.141 0.000 1.170 330 G CA -0.347 44.825 45.100 0.120 0.000 0.769 330 G HN 0.099 nan 8.290 nan 0.000 0.546 331 F N 2.443 122.422 119.950 0.049 0.000 2.026 331 F HA -0.157 4.370 4.527 0.000 0.000 0.296 331 F C 2.348 178.180 175.800 0.052 0.000 1.133 331 F CA 1.985 60.018 58.000 0.055 0.000 1.188 331 F CB -0.222 38.808 39.000 0.051 0.000 0.968 331 F HN 0.146 nan 8.300 nan 0.000 0.476 332 N N -0.091 118.698 118.700 0.147 0.000 2.021 332 N HA -0.282 4.458 4.740 0.000 0.000 0.198 332 N C 2.102 177.581 175.510 -0.052 0.000 1.041 332 N CA 1.850 54.927 53.050 0.045 0.000 0.862 332 N CB -1.109 37.436 38.487 0.097 0.000 1.048 332 N HN 0.355 nan 8.380 nan 0.000 0.427 333 S N 0.168 115.855 115.700 -0.022 0.000 2.368 333 S HA -0.178 4.292 4.470 0.000 0.000 0.226 333 S C 1.832 176.382 174.600 -0.083 0.000 1.044 333 S CA 1.357 59.534 58.200 -0.039 0.000 1.062 333 S CB -0.542 62.651 63.200 -0.013 0.000 0.931 333 S HN 0.332 nan 8.310 nan 0.000 0.440 334 L N 2.547 123.695 121.223 -0.125 0.000 2.046 334 L HA -0.027 4.313 4.340 0.000 0.000 0.208 334 L C 2.183 178.936 176.870 -0.196 0.000 1.077 334 L CA 2.159 56.908 54.840 -0.152 0.000 0.747 334 L CB -1.365 40.590 42.059 -0.175 0.000 0.896 334 L HN 0.331 nan 8.230 nan 0.000 0.432 335 N N -0.100 118.410 118.700 -0.317 0.000 2.043 335 N HA -0.213 4.527 4.740 0.000 0.000 0.193 335 N C 1.914 177.358 175.510 -0.109 0.000 1.037 335 N CA 1.741 54.639 53.050 -0.254 0.000 0.851 335 N CB -0.408 37.907 38.487 -0.287 0.000 1.027 335 N HN 0.407 nan 8.380 nan 0.000 0.422 336 L N 1.619 122.791 121.223 -0.083 0.000 2.083 336 L HA -0.143 4.197 4.340 0.000 0.000 0.209 336 L C 1.902 178.740 176.870 -0.053 0.000 1.083 336 L CA 1.589 56.401 54.840 -0.047 0.000 0.752 336 L CB -0.578 41.461 42.059 -0.033 0.000 0.899 336 L HN 0.107 nan 8.230 nan 0.000 0.433 337 K N 0.042 120.402 120.400 -0.067 0.000 2.103 337 K HA -0.161 4.159 4.320 0.000 0.000 0.207 337 K C 2.164 178.717 176.600 -0.080 0.000 1.048 337 K CA 1.146 57.391 56.287 -0.069 0.000 0.930 337 K CB -0.422 32.036 32.500 -0.070 0.000 0.716 337 K HN 0.396 nan 8.250 nan 0.000 0.444 338 L N 0.401 121.588 121.223 -0.060 0.000 2.056 338 L HA -0.129 4.211 4.340 0.000 0.000 0.207 338 L C 2.632 179.493 176.870 -0.016 0.000 1.078 338 L CA 0.893 55.720 54.840 -0.021 0.000 0.749 338 L CB -0.486 41.599 42.059 0.045 0.000 0.901 338 L HN 0.123 nan 8.230 nan 0.000 0.433 339 S N -0.518 115.175 115.700 -0.012 0.000 2.383 339 S HA -0.198 4.272 4.470 0.000 0.000 0.229 339 S C 1.990 176.574 174.600 -0.027 0.000 1.030 339 S CA 1.330 59.531 58.200 0.002 0.000 1.002 339 S CB -0.052 63.149 63.200 0.002 0.000 0.829 339 S HN 0.471 nan 8.310 nan 0.000 0.467 340 Q N 0.239 120.004 119.800 -0.058 0.000 2.172 340 Q HA -0.013 4.327 4.340 0.000 0.000 0.200 340 Q C 2.024 177.941 176.000 -0.138 0.000 0.964 340 Q CA 0.939 56.699 55.803 -0.073 0.000 0.855 340 Q CB -0.399 28.300 28.738 -0.064 0.000 0.918 340 Q HN 0.339 nan 8.270 nan 0.000 0.444 341 K N 0.879 121.138 120.400 -0.234 0.000 2.031 341 K HA -0.075 4.245 4.320 0.000 0.000 0.205 341 K C -0.083 176.138 176.600 -0.631 0.000 1.049 341 K CA 1.018 57.001 56.287 -0.507 0.000 0.939 341 K CB 0.097 32.168 32.500 -0.715 0.000 0.717 341 K HN 0.136 nan 8.250 nan 0.000 0.438 342 Y N -0.053 120.231 120.300 -0.026 0.000 2.747 342 Y HA 0.322 4.872 4.550 0.000 0.000 0.362 342 Y C -2.108 173.780 175.900 -0.021 0.000 1.026 342 Y CA -2.880 55.204 58.100 -0.027 0.000 1.135 342 Y CB 1.274 39.712 38.460 -0.036 0.000 1.175 342 Y HN 0.121 nan 8.280 nan 0.000 0.643 343 P HA -0.225 nan 4.420 nan 0.000 0.216 343 P C 1.021 178.353 177.300 0.055 0.000 1.153 343 P CA 1.795 64.924 63.100 0.048 0.000 0.858 343 P CB 0.375 32.089 31.700 0.024 0.000 0.789 344 K N -1.484 118.954 120.400 0.064 0.000 2.459 344 K HA 0.086 4.406 4.320 0.000 0.000 0.193 344 K C 0.683 177.303 176.600 0.033 0.000 1.030 344 K CA 0.516 56.828 56.287 0.043 0.000 1.026 344 K CB -0.868 31.653 32.500 0.035 0.000 0.809 344 K HN 0.113 nan 8.250 nan 0.000 0.504 345 L N 1.695 122.947 121.223 0.049 0.000 2.421 345 L HA 0.270 4.610 4.340 0.000 0.000 0.263 345 L C 0.423 177.299 176.870 0.010 0.000 1.122 345 L CA -0.924 53.918 54.840 0.004 0.000 0.804 345 L CB 1.362 43.396 42.059 -0.043 0.000 1.150 345 L HN 0.216 nan 8.230 nan 0.000 0.457 346 S N -0.085 115.607 115.700 -0.013 0.000 2.645 346 S HA 0.102 4.572 4.470 0.000 0.000 0.266 346 S C 0.589 175.193 174.600 0.007 0.000 1.258 346 S CA -0.563 57.639 58.200 0.004 0.000 0.990 346 S CB 1.524 64.724 63.200 0.001 0.000 0.967 346 S HN 0.713 nan 8.310 nan 0.000 0.556 347 Q N 0.126 119.947 119.800 0.034 0.000 2.050 347 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 347 Q C 2.028 178.054 176.000 0.043 0.000 0.980 347 Q CA 1.883 57.720 55.803 0.055 0.000 0.840 347 Q CB -0.315 28.481 28.738 0.096 0.000 0.898 347 Q HN 0.809 nan 8.270 nan 0.000 0.424 348 Q N 0.796 120.623 119.800 0.046 0.000 2.045 348 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 348 Q C 1.667 177.558 176.000 -0.182 0.000 0.991 348 Q CA 2.115 57.933 55.803 0.025 0.000 0.851 348 Q CB -0.279 28.508 28.738 0.082 0.000 0.911 348 Q HN 0.436 nan 8.270 nan 0.000 0.418 349 D N -0.319 119.982 120.400 -0.165 0.000 2.123 349 D HA -0.140 4.500 4.640 0.000 0.000 0.196 349 D C 1.883 178.012 176.300 -0.286 0.000 0.992 349 D CA 1.235 55.084 54.000 -0.252 0.000 0.833 349 D CB -0.031 40.666 40.800 -0.173 0.000 0.954 349 D HN 0.154 nan 8.370 nan 0.000 0.455 350 R N 0.076 120.472 120.500 -0.174 0.000 2.082 350 R HA -0.105 4.235 4.340 0.000 0.000 0.234 350 R C 2.501 178.729 176.300 -0.120 0.000 1.136 350 R CA 0.954 56.980 56.100 -0.125 0.000 0.935 350 R CB -0.672 29.645 30.300 0.029 0.000 0.842 350 R HN 0.209 nan 8.270 nan 0.000 0.430 351 L N 0.340 121.518 121.223 -0.075 0.000 2.051 351 L HA -0.257 4.084 4.340 0.000 0.000 0.214 351 L C 2.839 179.643 176.870 -0.110 0.000 1.076 351 L CA 1.615 56.458 54.840 0.005 0.000 0.758 351 L CB -0.489 41.666 42.059 0.159 0.000 0.890 351 L HN 0.242 nan 8.230 nan 0.000 0.433 352 R N 0.497 120.676 120.500 -0.535 0.000 2.105 352 R HA -0.167 4.173 4.340 0.000 0.000 0.239 352 R C 2.268 178.363 176.300 -0.342 0.000 1.135 352 R CA 1.357 56.912 56.100 -0.909 0.000 0.967 352 R CB -0.158 29.345 30.300 -1.329 0.000 0.861 352 R HN 0.335 nan 8.270 nan 0.000 0.442 353 L N -0.387 120.666 121.223 -0.284 0.000 2.109 353 L HA -0.087 4.253 4.340 0.000 0.000 0.207 353 L C 2.611 179.437 176.870 -0.075 0.000 1.086 353 L CA 1.138 55.856 54.840 -0.203 0.000 0.760 353 L CB -0.556 41.293 42.059 -0.351 0.000 0.910 353 L HN 0.262 nan 8.230 nan 0.000 0.437 354 S N -0.009 115.681 115.700 -0.016 0.000 2.356 354 S HA -0.220 4.250 4.470 0.000 0.000 0.223 354 S C 1.952 176.550 174.600 -0.005 0.000 1.032 354 S CA 1.310 59.521 58.200 0.018 0.000 1.005 354 S CB -0.316 62.919 63.200 0.058 0.000 0.867 354 S HN 0.368 nan 8.310 nan 0.000 0.449 355 F N 2.225 122.162 119.950 -0.023 0.000 2.046 355 F HA -0.092 4.435 4.527 0.000 0.000 0.297 355 F C 1.878 177.648 175.800 -0.050 0.000 1.123 355 F CA 1.751 59.780 58.000 0.049 0.000 1.199 355 F CB -0.625 38.540 39.000 0.275 0.000 0.972 355 F HN 0.190 nan 8.300 nan 0.000 0.474 356 L N -0.024 121.209 121.223 0.017 0.000 2.079 356 L HA -0.232 4.109 4.340 0.000 0.000 0.210 356 L C 2.532 179.328 176.870 -0.123 0.000 1.081 356 L CA 1.915 56.711 54.840 -0.074 0.000 0.752 356 L CB -0.876 41.201 42.059 0.031 0.000 0.896 356 L HN 0.285 nan 8.230 nan 0.000 0.433 357 E N 0.490 120.623 120.200 -0.112 0.000 2.152 357 E HA -0.192 4.158 4.350 0.000 0.000 0.192 357 E C 1.747 178.285 176.600 -0.105 0.000 0.983 357 E CA 1.135 57.510 56.400 -0.041 0.000 0.818 357 E CB 0.092 29.781 29.700 -0.019 0.000 0.758 357 E HN 0.559 nan 8.360 nan 0.000 0.467 358 N N -0.270 118.176 118.700 -0.424 0.000 2.354 358 N HA -0.031 4.709 4.740 0.000 0.000 0.179 358 N C 1.754 176.836 175.510 -0.714 0.000 1.021 358 N CA 0.562 53.116 53.050 -0.826 0.000 0.887 358 N CB 0.156 37.573 38.487 -1.783 0.000 0.974 358 N HN 0.124 nan 8.380 nan 0.000 0.437 359 I N -0.089 120.163 120.570 -0.530 0.000 2.233 359 I HA -0.213 3.957 4.170 0.000 0.000 0.243 359 I C 1.890 177.968 176.117 -0.066 0.000 1.093 359 I CA 0.716 61.867 61.300 -0.248 0.000 1.380 359 I CB -0.300 37.415 38.000 -0.475 0.000 1.067 359 I HN 0.098 nan 8.210 nan 0.000 0.413 360 F N 2.078 121.931 119.950 -0.160 0.000 2.063 360 F HA -0.294 4.233 4.527 0.000 0.000 0.298 360 F C 2.290 178.063 175.800 -0.046 0.000 1.109 360 F CA 1.762 59.727 58.000 -0.059 0.000 1.212 360 F CB -0.535 38.436 39.000 -0.049 0.000 0.973 360 F HN -0.076 nan 8.300 nan 0.000 0.480 361 I N -0.428 119.986 120.570 -0.261 0.000 2.226 361 I HA -0.269 3.901 4.170 0.000 0.000 0.245 361 I C 2.357 178.397 176.117 -0.128 0.000 1.100 361 I CA 1.102 62.238 61.300 -0.274 0.000 1.374 361 I CB -0.576 37.399 38.000 -0.042 0.000 1.057 361 I HN 0.279 nan 8.210 nan 0.000 0.413 362 L N 1.028 122.169 121.223 -0.137 0.000 2.046 362 L HA -0.185 4.155 4.340 0.000 0.000 0.208 362 L C 2.295 179.007 176.870 -0.263 0.000 1.077 362 L CA 1.921 56.617 54.840 -0.239 0.000 0.747 362 L CB -0.699 41.236 42.059 -0.206 0.000 0.896 362 L HN -0.030 nan 8.230 nan 0.000 0.432 363 K N 0.296 120.619 120.400 -0.129 0.000 2.113 363 K HA -0.160 4.160 4.320 0.000 0.000 0.208 363 K C 1.930 178.500 176.600 -0.050 0.000 1.047 363 K CA 1.833 58.113 56.287 -0.012 0.000 0.928 363 K CB -0.686 31.842 32.500 0.047 0.000 0.716 363 K HN 0.590 nan 8.250 nan 0.000 0.446 364 N N -1.383 117.171 118.700 -0.244 0.000 2.080 364 N HA -0.139 4.601 4.740 0.000 0.000 0.189 364 N C 1.683 177.041 175.510 -0.252 0.000 1.036 364 N CA 1.050 53.795 53.050 -0.508 0.000 0.846 364 N CB -0.236 37.584 38.487 -1.112 0.000 1.015 364 N HN 0.192 nan 8.380 nan 0.000 0.423 365 W N 0.998 122.083 121.300 -0.359 0.000 2.318 365 W HA -0.186 4.474 4.660 0.000 0.000 0.313 365 W C 1.873 178.382 176.519 -0.016 0.000 1.221 365 W CA 0.939 58.063 57.345 -0.369 0.000 1.266 365 W CB -0.633 28.449 29.460 -0.630 0.000 1.150 365 W HN 0.191 nan 8.180 nan 0.000 0.496 366 Y N -0.705 119.658 120.300 0.104 0.000 2.509 366 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 366 Y C 1.190 177.088 175.900 -0.003 0.000 1.133 366 Y CA 0.360 58.472 58.100 0.021 0.000 1.283 366 Y CB -1.464 37.010 38.460 0.024 0.000 1.001 366 Y HN -0.162 nan 8.280 nan 0.000 0.555 367 N N 1.842 120.667 118.700 0.209 0.000 2.399 367 N HA 0.039 4.779 4.740 0.000 0.000 0.259 367 N C -2.080 173.543 175.510 0.189 0.000 1.160 367 N CA -1.755 51.406 53.050 0.185 0.000 0.946 367 N CB 1.148 39.770 38.487 0.225 0.000 1.156 367 N HN -0.023 nan 8.380 nan 0.000 0.489 368 P HA -0.151 nan 4.420 nan 0.000 0.216 368 P C 0.907 178.325 177.300 0.196 0.000 1.150 368 P CA 1.341 64.444 63.100 0.006 0.000 0.843 368 P CB 0.332 32.017 31.700 -0.025 0.000 0.787 369 K N -1.750 118.757 120.400 0.178 0.000 2.366 369 K HA -0.017 4.303 4.320 0.000 0.000 0.198 369 K C 0.430 177.135 176.600 0.176 0.000 1.044 369 K CA -0.169 56.207 56.287 0.148 0.000 0.973 369 K CB -0.288 32.269 32.500 0.096 0.000 0.767 369 K HN 0.023 nan 8.250 nan 0.000 0.475 370 F N 1.521 121.541 119.950 0.117 0.000 2.495 370 F HA 0.142 4.669 4.527 0.000 0.000 0.365 370 F C -0.628 175.127 175.800 -0.076 0.000 1.090 370 F CA -0.394 57.628 58.000 0.036 0.000 1.235 370 F CB 0.750 39.787 39.000 0.061 0.000 1.119 370 F HN -0.355 nan 8.300 nan 0.000 0.562 371 V N 8.591 128.056 119.914 -0.748 0.000 2.347 371 V HA 0.312 4.432 4.120 0.000 0.000 0.280 371 V C -1.960 173.633 176.094 -0.834 0.000 1.021 371 V CA -1.735 60.212 62.300 -0.590 0.000 0.847 371 V CB 0.983 32.560 31.823 -0.411 0.000 0.990 371 V HN 0.698 nan 8.190 nan 0.000 0.444 372 P HA 0.097 nan 4.420 nan 0.000 0.271 372 P C -0.605 176.442 177.300 -0.422 0.000 1.244 372 P CA -0.325 62.442 63.100 -0.556 0.000 0.793 372 P CB 0.493 31.645 31.700 -0.913 0.000 0.984 373 Q N 1.609 121.207 119.800 -0.337 0.000 2.296 373 Q HA 0.217 4.558 4.340 0.000 0.000 0.257 373 Q C -0.454 175.418 176.000 -0.213 0.000 0.942 373 Q CA -0.459 55.206 55.803 -0.231 0.000 0.939 373 Q CB 0.659 29.304 28.738 -0.155 0.000 1.198 373 Q HN 0.317 nan 8.270 nan 0.000 0.429 374 R N 2.423 122.810 120.500 -0.188 0.000 2.460 374 R HA 0.489 4.829 4.340 0.000 0.000 0.303 374 R C -1.338 174.882 176.300 -0.133 0.000 0.968 374 R CA -0.187 55.812 56.100 -0.168 0.000 0.889 374 R CB 1.414 31.607 30.300 -0.178 0.000 1.123 374 R HN 0.558 nan 8.270 nan 0.000 0.455 375 T N 2.662 117.143 114.554 -0.121 0.000 2.949 375 T HA 0.244 4.594 4.350 0.000 0.000 0.300 375 T C -0.942 173.699 174.700 -0.098 0.000 0.988 375 T CA -0.640 61.404 62.100 -0.093 0.000 0.993 375 T CB 1.738 70.567 68.868 -0.067 0.000 0.984 375 T HN 0.473 nan 8.240 nan 0.000 0.442 376 T N 4.646 119.142 114.554 -0.097 0.000 2.767 376 T HA 0.636 4.986 4.350 0.000 0.000 0.284 376 T C -0.090 174.601 174.700 -0.014 0.000 0.973 376 T CA -0.630 61.415 62.100 -0.093 0.000 0.996 376 T CB 0.470 69.225 68.868 -0.189 0.000 0.927 376 T HN 0.359 nan 8.240 nan 0.000 0.456 377 L N 1.959 123.205 121.223 0.037 0.000 2.319 377 L HA 0.608 4.948 4.340 0.000 0.000 0.267 377 L C 0.616 177.609 176.870 0.205 0.000 1.011 377 L CA -1.321 53.583 54.840 0.107 0.000 0.818 377 L CB 1.748 43.860 42.059 0.088 0.000 1.316 377 L HN 0.445 nan 8.230 nan 0.000 0.432 378 R N -0.085 120.516 120.500 0.169 0.000 2.643 378 R HA 0.324 4.665 4.340 0.000 0.000 0.270 378 R C 0.194 176.474 176.300 -0.033 0.000 1.061 378 R CA 0.458 56.594 56.100 0.060 0.000 1.107 378 R CB 0.907 31.174 30.300 -0.056 0.000 0.999 378 R HN 0.859 nan 8.270 nan 0.000 0.460 379 G N 1.314 110.004 108.800 -0.183 0.000 3.019 379 G HA2 0.175 4.135 3.960 0.000 0.000 0.152 379 G HA3 0.175 4.135 3.960 0.000 0.000 0.152 379 G C -0.742 174.069 174.900 -0.148 0.000 1.320 379 G CA -0.361 44.692 45.100 -0.078 0.000 1.013 379 G HN 0.645 nan 8.290 nan 0.000 0.593 383 S N 1.442 117.101 115.700 -0.068 0.000 2.522 383 S HA 0.219 4.689 4.470 0.000 0.000 0.227 383 S C 0.641 175.251 174.600 0.016 0.000 0.986 383 S CA 0.253 58.454 58.200 0.002 0.000 0.929 383 S CB -0.109 63.138 63.200 0.078 0.000 0.769 383 S HN 0.653 nan 8.310 nan 0.000 0.529 384 V N 3.291 123.041 119.914 -0.274 0.000 2.398 384 V HA 0.422 4.542 4.120 0.000 0.000 0.286 384 V C -0.260 175.350 176.094 -0.807 0.000 1.026 384 V CA -0.901 60.900 62.300 -0.832 0.000 0.868 384 V CB 1.339 32.647 31.823 -0.860 0.000 0.982 384 V HN 0.363 nan 8.190 nan 0.000 0.443 385 I N 4.673 124.698 120.570 -0.908 0.000 2.353 385 I HA 0.246 4.416 4.170 0.000 0.000 0.293 385 I C 1.448 177.206 176.117 -0.598 0.000 0.992 385 I CA 0.071 61.023 61.300 -0.580 0.000 1.268 385 I CB 1.678 39.559 38.000 -0.199 0.000 1.387 385 I HN 0.814 nan 8.210 nan 0.000 0.478 386 T N 1.159 115.324 114.554 -0.649 0.000 3.044 386 T HA 0.164 4.514 4.350 0.000 0.000 0.250 386 T C 0.429 174.960 174.700 -0.283 0.000 1.081 386 T CA -0.063 61.665 62.100 -0.620 0.000 1.040 386 T CB -0.305 67.821 68.868 -1.236 0.000 0.962 386 T HN 0.723 nan 8.240 nan 0.000 0.506 387 C N -0.126 119.050 119.300 -0.207 0.000 3.302 387 C HA 0.816 5.276 4.460 0.000 0.000 0.347 387 C C -1.398 173.583 174.990 -0.014 0.000 1.218 387 C CA -1.760 57.223 59.018 -0.059 0.000 1.234 387 C CB 0.722 28.441 27.740 -0.035 0.000 1.551 387 C HN 0.585 nan 8.230 nan 0.000 0.501 388 L N 1.306 122.557 121.223 0.046 0.000 2.464 388 L HA 0.685 5.025 4.340 0.000 0.000 0.266 388 L C -1.410 175.519 176.870 0.098 0.000 0.965 388 L CA -0.013 54.870 54.840 0.072 0.000 0.833 388 L CB 2.018 44.120 42.059 0.070 0.000 1.296 388 L HN 0.838 nan 8.230 nan 0.000 0.405 389 Q N 3.653 123.525 119.800 0.119 0.000 2.365 389 Q HA 0.488 4.828 4.340 0.000 0.000 0.269 389 Q C -1.743 174.379 176.000 0.204 0.000 1.061 389 Q CA -0.406 55.483 55.803 0.143 0.000 0.816 389 Q CB 3.077 31.903 28.738 0.146 0.000 1.325 389 Q HN 0.567 nan 8.270 nan 0.000 0.446 390 F N 3.069 123.001 119.950 -0.029 0.000 2.659 390 F HA 0.430 4.957 4.527 0.000 0.000 0.342 390 F C -1.105 174.645 175.800 -0.083 0.000 1.168 390 F CA -0.524 57.444 58.000 -0.052 0.000 1.003 390 F CB 0.855 39.817 39.000 -0.064 0.000 1.267 390 F HN 0.413 nan 8.300 nan 0.000 0.463 391 E N 3.035 123.048 120.200 -0.312 0.000 2.423 391 E HA 0.190 4.540 4.350 0.000 0.000 0.280 391 E C -1.170 175.202 176.600 -0.378 0.000 1.030 391 E CA -0.747 55.374 56.400 -0.465 0.000 0.812 391 E CB 1.274 30.700 29.700 -0.457 0.000 1.313 391 E HN 0.412 nan 8.360 nan 0.000 0.456 392 D N 1.875 122.115 120.400 -0.266 0.000 2.720 392 D HA -0.200 4.440 4.640 0.000 0.000 0.229 392 D C -0.222 175.919 176.300 -0.266 0.000 1.198 392 D CA 1.070 54.977 54.000 -0.155 0.000 0.639 392 D CB -1.138 39.688 40.800 0.043 0.000 1.003 392 D HN 0.553 nan 8.370 nan 0.000 0.411 393 N N -1.917 116.681 118.700 -0.171 0.000 2.681 393 N HA -0.292 4.448 4.740 0.000 0.000 0.250 393 N C -0.612 174.867 175.510 -0.052 0.000 1.133 393 N CA 1.021 54.032 53.050 -0.064 0.000 0.732 393 N CB -1.417 36.978 38.487 -0.153 0.000 1.107 393 N HN 0.463 nan 8.380 nan 0.000 0.559 394 Y N -0.429 119.914 120.300 0.072 0.000 2.393 394 Y HA 0.540 5.090 4.550 0.000 0.000 0.341 394 Y C 0.376 176.397 175.900 0.201 0.000 0.988 394 Y CA -0.868 57.274 58.100 0.071 0.000 1.078 394 Y CB 1.670 40.079 38.460 -0.085 0.000 1.203 394 Y HN -0.200 nan 8.280 nan 0.000 0.453 395 V N 6.129 126.281 119.914 0.397 0.000 2.326 395 V HA 0.397 4.517 4.120 0.000 0.000 0.281 395 V C -0.568 175.718 176.094 0.320 0.000 1.015 395 V CA -0.659 61.822 62.300 0.301 0.000 0.823 395 V CB 0.566 32.456 31.823 0.113 0.000 1.009 395 V HN 0.477 nan 8.190 nan 0.000 0.436 396 I N 4.540 125.241 120.570 0.219 0.000 2.460 396 I HA 0.754 4.924 4.170 0.000 0.000 0.298 396 I C 0.512 176.729 176.117 0.167 0.000 0.989 396 I CA 0.035 61.438 61.300 0.171 0.000 1.173 396 I CB 2.184 40.226 38.000 0.070 0.000 1.338 396 I HN 0.735 nan 8.210 nan 0.000 0.456 397 T N 1.092 115.766 114.554 0.200 0.000 2.896 397 T HA 0.920 5.270 4.350 0.000 0.000 0.297 397 T C -0.400 174.391 174.700 0.153 0.000 1.108 397 T CA -0.884 61.325 62.100 0.181 0.000 1.004 397 T CB 1.802 70.854 68.868 0.308 0.000 1.159 397 T HN 0.861 nan 8.240 nan 0.000 0.499 398 G N -0.521 108.241 108.800 -0.065 0.000 2.605 398 G HA2 0.889 4.849 3.960 0.000 0.000 0.296 398 G HA3 0.889 4.849 3.960 0.000 0.000 0.296 398 G C -1.244 173.286 174.900 -0.617 0.000 1.304 398 G CA -0.588 44.399 45.100 -0.187 0.000 0.941 398 G HN 1.253 nan 8.290 nan 0.000 0.475 399 A N -0.019 122.424 122.820 -0.628 0.000 2.602 399 A HA 0.642 4.962 4.320 0.000 0.000 0.290 399 A C 0.029 177.286 177.584 -0.545 0.000 1.114 399 A CA -0.231 51.358 52.037 -0.746 0.000 0.683 399 A CB 1.305 19.746 19.000 -0.931 0.000 1.281 399 A HN 0.569 nan 8.150 nan 0.000 0.416 400 D N 0.116 120.188 120.400 -0.547 0.000 2.392 400 D HA -0.068 4.572 4.640 0.000 0.000 0.228 400 D C 0.672 176.894 176.300 -0.129 0.000 1.003 400 D CA 1.428 55.246 54.000 -0.304 0.000 0.917 400 D CB 0.156 40.860 40.800 -0.161 0.000 0.890 400 D HN 0.514 nan 8.370 nan 0.000 0.532 401 D N 0.142 120.463 120.400 -0.133 0.000 2.325 401 D HA -0.039 4.601 4.640 0.000 0.000 0.234 401 D C 0.197 176.497 176.300 0.000 0.000 1.122 401 D CA -0.127 53.851 54.000 -0.037 0.000 0.850 401 D CB -0.671 40.125 40.800 -0.007 0.000 0.921 401 D HN 0.398 nan 8.370 nan 0.000 0.513 405 R N 4.778 125.221 120.500 -0.095 0.000 2.428 405 R HA 0.757 5.097 4.340 0.000 0.000 0.294 405 R C -0.861 175.367 176.300 -0.120 0.000 1.000 405 R CA -0.863 55.149 56.100 -0.147 0.000 0.960 405 R CB 2.356 32.547 30.300 -0.181 0.000 1.076 405 R HN 0.270 nan 8.270 nan 0.000 0.475 406 V N 4.103 123.843 119.914 -0.290 0.000 2.487 406 V HA 0.417 4.537 4.120 0.000 0.000 0.298 406 V C -1.048 174.838 176.094 -0.346 0.000 1.028 406 V CA -0.805 61.365 62.300 -0.217 0.000 0.860 406 V CB 1.124 32.796 31.823 -0.251 0.000 0.991 406 V HN 0.579 nan 8.190 nan 0.000 0.427 407 Y N 1.241 121.603 120.300 0.104 0.000 2.562 407 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 407 Y C -0.057 175.931 175.900 0.148 0.000 1.025 407 Y CA -1.384 56.786 58.100 0.117 0.000 1.082 407 Y CB 1.425 39.959 38.460 0.124 0.000 1.264 407 Y HN 0.621 nan 8.280 nan 0.000 0.478 408 D N 0.123 120.669 120.400 0.244 0.000 2.396 408 D HA 0.166 4.806 4.640 0.000 0.000 0.225 408 D C 0.587 176.963 176.300 0.125 0.000 1.121 408 D CA -0.247 53.834 54.000 0.136 0.000 0.853 408 D CB 1.082 41.919 40.800 0.062 0.000 1.043 408 D HN 0.534 nan 8.370 nan 0.000 0.500 409 S N 3.089 118.864 115.700 0.125 0.000 2.515 409 S HA -0.046 4.424 4.470 0.000 0.000 0.231 409 S C 1.835 176.484 174.600 0.081 0.000 0.987 409 S CA 0.163 58.424 58.200 0.101 0.000 0.936 409 S CB -0.207 63.120 63.200 0.211 0.000 0.766 409 S HN 0.599 nan 8.310 nan 0.000 0.528 410 I N 1.897 122.502 120.570 0.059 0.000 2.270 410 I HA -0.002 4.168 4.170 0.000 0.000 0.239 410 I C 1.347 177.483 176.117 0.031 0.000 1.080 410 I CA 0.866 62.191 61.300 0.041 0.000 1.383 410 I CB -0.371 37.636 38.000 0.011 0.000 1.097 410 I HN 0.223 nan 8.210 nan 0.000 0.420 411 N N 0.956 119.672 118.700 0.026 0.000 2.449 411 N HA -0.017 4.724 4.740 0.000 0.000 0.191 411 N C -0.419 175.113 175.510 0.037 0.000 1.161 411 N CA 0.127 53.193 53.050 0.025 0.000 0.863 411 N CB -0.048 38.450 38.487 0.019 0.000 0.980 411 N HN 0.010 nan 8.380 nan 0.000 0.458 412 K N 0.188 120.615 120.400 0.044 0.000 3.278 412 K HA -0.244 4.076 4.320 0.000 0.000 0.270 412 K C -0.789 175.863 176.600 0.086 0.000 0.955 412 K CA 0.809 57.124 56.287 0.046 0.000 0.723 412 K CB -1.618 30.890 32.500 0.014 0.000 1.382 412 K HN 0.616 nan 8.250 nan 0.000 0.461 413 K N -1.268 119.215 120.400 0.138 0.000 2.562 413 K HA 0.443 4.763 4.320 0.000 0.000 0.267 413 K C -0.805 175.960 176.600 0.274 0.000 0.938 413 K CA -1.169 55.236 56.287 0.195 0.000 0.840 413 K CB 0.974 33.547 32.500 0.122 0.000 1.390 413 K HN -0.108 nan 8.250 nan 0.000 0.428 414 F N 3.641 123.700 119.950 0.182 0.000 2.623 414 F HA 0.046 4.573 4.527 0.000 0.000 0.383 414 F C 0.171 175.924 175.800 -0.080 0.000 1.077 414 F CA 0.062 58.060 58.000 -0.003 0.000 1.268 414 F CB 0.318 39.294 39.000 -0.040 0.000 1.053 414 F HN 0.597 nan 8.300 nan 0.000 0.571 415 L N 4.853 125.531 121.223 -0.908 0.000 2.428 415 L HA 0.235 4.575 4.340 0.000 0.000 0.190 415 L C -0.230 175.901 176.870 -1.231 0.000 1.255 415 L CA 0.002 54.387 54.840 -0.758 0.000 0.848 415 L CB -0.367 41.482 42.059 -0.351 0.000 1.088 415 L HN 0.636 nan 8.230 nan 0.000 0.500 416 L N -3.028 117.522 121.223 -1.122 0.000 2.502 416 L HA 0.550 4.890 4.340 0.000 0.000 0.253 416 L C -0.768 175.882 176.870 -0.367 0.000 1.070 416 L CA -0.564 53.826 54.840 -0.749 0.000 0.871 416 L CB 1.446 43.299 42.059 -0.344 0.000 1.487 416 L HN 0.045 nan 8.230 nan 0.000 0.408 417 Q N 0.590 120.355 119.800 -0.060 0.000 2.337 417 Q HA 0.721 5.061 4.340 0.000 0.000 0.266 417 Q C -1.849 174.093 176.000 -0.096 0.000 1.023 417 Q CA -0.707 55.084 55.803 -0.020 0.000 0.829 417 Q CB 2.042 30.818 28.738 0.064 0.000 1.306 417 Q HN 0.801 nan 8.270 nan 0.000 0.449 418 L N 3.129 124.230 121.223 -0.203 0.000 2.287 418 L HA 0.491 4.831 4.340 0.000 0.000 0.287 418 L C -0.349 176.396 176.870 -0.208 0.000 1.022 418 L CA -0.540 54.137 54.840 -0.272 0.000 0.814 418 L CB 1.562 43.158 42.059 -0.772 0.000 1.217 418 L HN 0.684 nan 8.230 nan 0.000 0.420 419 S N 0.808 116.552 115.700 0.073 0.000 2.568 419 S HA 0.935 5.405 4.470 0.000 0.000 0.302 419 S C 0.315 175.112 174.600 0.329 0.000 1.082 419 S CA 0.101 58.390 58.200 0.147 0.000 1.009 419 S CB 2.467 65.719 63.200 0.086 0.000 1.069 419 S HN 0.865 nan 8.310 nan 0.000 0.500 420 G N 0.303 109.260 108.800 0.262 0.000 4.003 420 G HA2 0.004 3.964 3.960 0.000 0.000 0.204 420 G HA3 0.004 3.964 3.960 0.000 0.000 0.204 420 G C -0.232 174.738 174.900 0.116 0.000 1.077 420 G CA -0.604 44.591 45.100 0.159 0.000 0.872 420 G HN 0.761 nan 8.290 nan 0.000 0.350 421 H N 2.034 121.236 119.070 0.221 0.000 3.001 421 H HA 0.128 4.684 4.556 0.000 0.000 0.334 421 H C 0.385 175.771 175.328 0.097 0.000 1.034 421 H CA 0.957 57.093 56.048 0.147 0.000 1.420 421 H CB 1.059 30.919 29.762 0.163 0.000 1.405 421 H HN 0.307 nan 8.280 nan 0.000 0.593 422 D N 1.818 122.352 120.400 0.223 0.000 2.350 422 D HA 0.097 4.737 4.640 0.000 0.000 0.213 422 D C 1.137 177.511 176.300 0.123 0.000 1.031 422 D CA 0.319 54.401 54.000 0.137 0.000 0.861 422 D CB 0.899 41.761 40.800 0.104 0.000 0.926 422 D HN 0.574 nan 8.370 nan 0.000 0.520 423 G N -0.380 108.507 108.800 0.144 0.000 2.574 423 G HA2 0.482 4.442 3.960 0.000 0.000 0.299 423 G HA3 0.482 4.442 3.960 0.000 0.000 0.299 423 G C 0.013 174.964 174.900 0.086 0.000 1.298 423 G CA -0.653 44.510 45.100 0.104 0.000 0.952 423 G HN 0.006 nan 8.290 nan 0.000 0.477 424 G N -0.709 108.159 108.800 0.112 0.000 2.353 424 G HA2 0.404 4.364 3.960 0.000 0.000 0.239 424 G HA3 0.404 4.364 3.960 0.000 0.000 0.239 424 G C 0.233 175.146 174.900 0.021 0.000 1.295 424 G CA -0.054 45.083 45.100 0.062 0.000 0.884 424 G HN 0.704 nan 8.290 nan 0.000 0.537 425 V N 2.337 122.129 119.914 -0.204 0.000 2.686 425 V HA 0.263 4.383 4.120 0.000 0.000 0.295 425 V C 0.141 175.999 176.094 -0.394 0.000 1.055 425 V CA 0.337 62.486 62.300 -0.252 0.000 1.050 425 V CB 1.275 32.962 31.823 -0.227 0.000 0.984 425 V HN 0.958 nan 8.190 nan 0.000 0.482 426 W N 1.774 122.986 121.300 -0.147 0.000 2.121 426 W HA 0.642 5.302 4.660 0.000 0.000 0.275 426 W C 0.315 176.794 176.519 -0.067 0.000 0.903 426 W CA 0.359 57.641 57.345 -0.106 0.000 1.253 426 W CB 0.565 29.964 29.460 -0.102 0.000 1.016 426 W HN 0.624 nan 8.180 nan 0.000 0.537 427 A N 1.820 124.701 122.820 0.103 0.000 2.466 427 A HA 0.740 5.060 4.320 0.000 0.000 0.284 427 A C -1.626 176.001 177.584 0.072 0.000 1.049 427 A CA -0.498 51.594 52.037 0.091 0.000 0.760 427 A CB 0.318 19.377 19.000 0.097 0.000 1.274 427 A HN 0.320 nan 8.150 nan 0.000 0.412 428 L N -0.104 121.162 121.223 0.072 0.000 2.470 428 L HA 0.962 5.302 4.340 0.000 0.000 0.268 428 L C -0.852 176.082 176.870 0.106 0.000 0.964 428 L CA -0.924 53.964 54.840 0.080 0.000 0.839 428 L CB 1.837 43.920 42.059 0.040 0.000 1.276 428 L HN 0.411 nan 8.230 nan 0.000 0.403 429 K N 2.315 122.787 120.400 0.120 0.000 2.426 429 K HA 0.511 4.831 4.320 0.000 0.000 0.254 429 K C -1.674 175.019 176.600 0.156 0.000 0.936 429 K CA -0.482 55.892 56.287 0.145 0.000 0.801 429 K CB 1.196 33.776 32.500 0.132 0.000 1.139 429 K HN 0.647 nan 8.250 nan 0.000 0.424 430 Y N 2.885 123.228 120.300 0.071 0.000 2.309 430 Y HA 0.565 5.115 4.550 0.000 0.000 0.327 430 Y C -0.759 175.187 175.900 0.077 0.000 1.172 430 Y CA -0.178 57.960 58.100 0.062 0.000 1.280 430 Y CB 1.055 39.558 38.460 0.071 0.000 1.234 430 Y HN 0.677 nan 8.280 nan 0.000 0.512 431 A N 4.688 127.096 122.820 -0.687 0.000 2.355 431 A HA 0.339 4.659 4.320 0.000 0.000 0.317 431 A C -1.407 175.767 177.584 -0.682 0.000 1.094 431 A CA -0.826 50.949 52.037 -0.437 0.000 0.764 431 A CB 0.140 18.994 19.000 -0.243 0.000 1.230 431 A HN 0.931 nan 8.150 nan 0.000 0.448 432 H N 0.841 119.768 119.070 -0.238 0.000 3.167 432 H HA 0.278 4.835 4.556 0.000 0.000 0.306 432 H C 1.303 176.574 175.328 -0.095 0.000 0.965 432 H CA 1.890 57.916 56.048 -0.037 0.000 1.408 432 H CB 0.292 30.086 29.762 0.053 0.000 1.406 432 H HN 1.632 nan 8.280 nan 0.000 0.576 433 G N 2.332 110.852 108.800 -0.468 0.000 2.183 433 G HA2 -0.022 3.938 3.960 0.000 0.000 0.168 433 G HA3 -0.022 3.938 3.960 0.000 0.000 0.168 433 G C 1.031 175.857 174.900 -0.122 0.000 1.008 433 G CA 0.422 45.294 45.100 -0.379 0.000 0.677 433 G HN 1.697 nan 8.290 nan 0.000 0.498 434 G N -0.790 108.021 108.800 0.018 0.000 2.143 434 G HA2 -0.178 3.782 3.960 0.000 0.000 0.249 434 G HA3 -0.178 3.782 3.960 0.000 0.000 0.249 434 G C 0.231 175.058 174.900 -0.122 0.000 0.981 434 G CA 0.491 45.648 45.100 0.095 0.000 0.665 434 G HN 1.173 nan 8.290 nan 0.000 0.528 435 I N 0.961 121.349 120.570 -0.304 0.000 2.353 435 I HA 0.724 4.894 4.170 0.000 0.000 0.293 435 I C 0.383 176.306 176.117 -0.324 0.000 0.992 435 I CA -1.119 60.025 61.300 -0.260 0.000 1.268 435 I CB 0.984 38.841 38.000 -0.237 0.000 1.387 435 I HN 0.370 nan 8.210 nan 0.000 0.478 436 L N 5.824 126.986 121.223 -0.103 0.000 2.434 436 L HA 0.835 5.175 4.340 0.000 0.000 0.260 436 L C -1.131 175.804 176.870 0.109 0.000 0.983 436 L CA -0.660 54.169 54.840 -0.019 0.000 0.820 436 L CB 1.895 43.986 42.059 0.054 0.000 1.361 436 L HN 0.172 nan 8.230 nan 0.000 0.410 437 V N 1.467 121.434 119.914 0.087 0.000 2.581 437 V HA 0.916 5.036 4.120 0.000 0.000 0.303 437 V C 0.174 176.366 176.094 0.164 0.000 1.041 437 V CA 0.222 62.586 62.300 0.108 0.000 0.907 437 V CB 1.608 33.445 31.823 0.023 0.000 0.994 437 V HN 1.130 nan 8.190 nan 0.000 0.442 438 S N 1.831 117.676 115.700 0.241 0.000 2.661 438 S HA 0.986 5.456 4.470 0.000 0.000 0.285 438 S C -0.381 174.351 174.600 0.221 0.000 1.138 438 S CA -0.333 58.019 58.200 0.253 0.000 0.855 438 S CB 2.230 65.663 63.200 0.388 0.000 1.136 438 S HN 1.339 nan 8.310 nan 0.000 0.484 439 G N -0.198 108.669 108.800 0.112 0.000 2.696 439 G HA2 0.707 4.667 3.960 0.000 0.000 0.295 439 G HA3 0.707 4.667 3.960 0.000 0.000 0.295 439 G C -0.836 174.011 174.900 -0.088 0.000 1.398 439 G CA -0.174 44.956 45.100 0.050 0.000 0.920 439 G HN 1.556 nan 8.290 nan 0.000 0.492 440 S N -1.599 114.033 115.700 -0.114 0.000 2.790 440 S HA 0.626 5.096 4.470 0.000 0.000 0.292 440 S C 1.229 175.832 174.600 0.006 0.000 1.197 440 S CA 0.580 58.733 58.200 -0.079 0.000 0.851 440 S CB 1.024 64.016 63.200 -0.346 0.000 1.217 440 S HN 1.414 nan 8.310 nan 0.000 0.526 441 T N -2.003 112.586 114.554 0.059 0.000 3.072 441 T HA -0.000 4.350 4.350 0.000 0.000 0.266 441 T C 0.969 175.688 174.700 0.031 0.000 1.127 441 T CA 1.647 63.751 62.100 0.006 0.000 1.107 441 T CB -0.858 68.021 68.868 0.018 0.000 0.910 441 T HN 0.702 nan 8.240 nan 0.000 0.513 442 D N 1.632 122.068 120.400 0.059 0.000 2.378 442 D HA -0.073 4.567 4.640 0.000 0.000 0.227 442 D C 1.181 177.542 176.300 0.102 0.000 1.012 442 D CA 0.090 54.151 54.000 0.101 0.000 0.905 442 D CB -0.370 40.537 40.800 0.178 0.000 0.895 442 D HN 0.455 nan 8.370 nan 0.000 0.532 443 R N -1.365 119.179 120.500 0.073 0.000 4.000 443 R HA -0.175 4.165 4.340 0.000 0.000 0.362 443 R C 0.034 176.409 176.300 0.125 0.000 1.183 443 R CA 1.274 57.423 56.100 0.082 0.000 1.011 443 R CB -3.400 26.945 30.300 0.077 0.000 1.501 443 R HN 0.497 nan 8.270 nan 0.000 0.553 444 T N -2.873 111.768 114.554 0.145 0.000 2.952 444 T HA 0.667 5.017 4.350 0.000 0.000 0.286 444 T C 0.134 174.920 174.700 0.144 0.000 1.024 444 T CA -0.800 61.382 62.100 0.136 0.000 1.029 444 T CB 2.773 71.712 68.868 0.118 0.000 1.094 444 T HN -0.022 nan 8.240 nan 0.000 0.515 445 V N 2.358 122.265 119.914 -0.011 0.000 2.376 445 V HA 0.504 4.624 4.120 0.000 0.000 0.287 445 V C 0.018 175.922 176.094 -0.317 0.000 1.015 445 V CA -0.829 61.403 62.300 -0.112 0.000 0.834 445 V CB 0.933 32.572 31.823 -0.306 0.000 1.001 445 V HN 0.828 nan 8.190 nan 0.000 0.428 446 R N 3.203 123.591 120.500 -0.188 0.000 2.589 446 R HA 0.802 5.142 4.340 0.000 0.000 0.293 446 R C -1.274 174.748 176.300 -0.463 0.000 0.963 446 R CA -0.802 55.007 56.100 -0.485 0.000 0.905 446 R CB 2.590 32.500 30.300 -0.650 0.000 1.144 446 R HN 0.460 nan 8.270 nan 0.000 0.459 447 V N 2.566 122.047 119.914 -0.721 0.000 2.435 447 V HA 0.428 4.548 4.120 0.000 0.000 0.290 447 V C -0.812 174.921 176.094 -0.601 0.000 1.030 447 V CA -0.674 61.338 62.300 -0.480 0.000 0.881 447 V CB 0.943 32.483 31.823 -0.472 0.000 0.983 447 V HN 0.659 nan 8.190 nan 0.000 0.445 448 W N 1.107 122.264 121.300 -0.239 0.000 2.869 448 W HA 0.640 5.300 4.660 0.000 0.000 0.345 448 W C -0.199 176.177 176.519 -0.238 0.000 1.191 448 W CA -0.804 56.400 57.345 -0.235 0.000 1.104 448 W CB 0.726 30.077 29.460 -0.182 0.000 1.471 448 W HN 0.411 nan 8.180 nan 0.000 0.612 449 D N 0.937 121.354 120.400 0.029 0.000 2.386 449 D HA 0.229 4.869 4.640 0.000 0.000 0.247 449 D C 0.737 177.017 176.300 -0.033 0.000 1.336 449 D CA -0.153 53.809 54.000 -0.063 0.000 0.976 449 D CB 1.107 41.817 40.800 -0.151 0.000 1.257 449 D HN 0.378 nan 8.370 nan 0.000 0.570 450 I N 2.666 123.193 120.570 -0.073 0.000 2.151 450 I HA -0.309 3.861 4.170 0.000 0.000 0.243 450 I C 2.465 178.547 176.117 -0.059 0.000 1.080 450 I CA 0.847 62.068 61.300 -0.132 0.000 1.339 450 I CB -0.125 37.664 38.000 -0.351 0.000 1.039 450 I HN 0.296 nan 8.210 nan 0.000 0.409 451 K N 1.585 121.978 120.400 -0.011 0.000 2.000 451 K HA -0.234 4.086 4.320 0.000 0.000 0.218 451 K C 1.980 178.589 176.600 0.015 0.000 1.053 451 K CA 1.851 58.155 56.287 0.028 0.000 0.946 451 K CB -0.618 31.903 32.500 0.035 0.000 0.723 451 K HN 0.435 nan 8.250 nan 0.000 0.446 452 K N -0.609 119.798 120.400 0.011 0.000 2.288 452 K HA -0.002 4.318 4.320 0.000 0.000 0.201 452 K C 0.987 177.597 176.600 0.017 0.000 1.048 452 K CA 0.670 56.974 56.287 0.029 0.000 0.956 452 K CB -0.008 32.524 32.500 0.054 0.000 0.746 452 K HN 0.449 nan 8.250 nan 0.000 0.461 453 G N 2.088 110.889 108.800 0.001 0.000 2.256 453 G HA2 -0.285 3.675 3.960 0.000 0.000 0.272 453 G HA3 -0.285 3.675 3.960 0.000 0.000 0.272 453 G C 0.046 174.979 174.900 0.055 0.000 1.076 453 G CA 0.182 45.285 45.100 0.005 0.000 0.882 453 G HN 0.457 nan 8.290 nan 0.000 0.497 454 C N -2.362 116.984 119.300 0.078 0.000 3.314 454 C HA 0.801 5.261 4.460 0.000 0.000 0.344 454 C C 0.585 175.582 174.990 0.011 0.000 1.461 454 C CA -0.908 58.164 59.018 0.090 0.000 1.249 454 C CB 1.512 29.260 27.740 0.013 0.000 1.632 454 C HN 1.403 nan 8.230 nan 0.000 0.452 455 C N 2.516 121.665 119.300 -0.252 0.000 2.246 455 C HA 0.628 5.089 4.460 0.000 0.000 0.329 455 C C 1.866 176.483 174.990 -0.621 0.000 1.221 455 C CA 0.756 59.302 59.018 -0.786 0.000 1.697 455 C CB -0.638 26.346 27.740 -1.261 0.000 2.312 455 C HN 1.169 nan 8.230 nan 0.000 0.509 456 T N 1.549 115.679 114.554 -0.706 0.000 3.067 456 T HA 0.177 4.527 4.350 0.000 0.000 0.257 456 T C 0.563 174.685 174.700 -0.965 0.000 1.105 456 T CA 0.859 62.428 62.100 -0.885 0.000 1.104 456 T CB -0.184 68.011 68.868 -1.121 0.000 0.925 456 T HN 0.836 nan 8.240 nan 0.000 0.498 457 H N -0.443 118.303 119.070 -0.540 0.000 2.974 457 H HA 0.576 5.132 4.556 0.000 0.000 0.366 457 H C -1.678 173.254 175.328 -0.661 0.000 1.155 457 H CA -0.731 55.024 56.048 -0.489 0.000 1.186 457 H CB 2.398 31.726 29.762 -0.723 0.000 1.799 457 H HN 0.032 nan 8.280 nan 0.000 0.541 458 V N 3.920 123.691 119.914 -0.237 0.000 2.447 458 V HA 0.307 4.427 4.120 0.000 0.000 0.292 458 V C -0.514 175.630 176.094 0.083 0.000 1.021 458 V CA -0.573 61.576 62.300 -0.251 0.000 0.850 458 V CB 1.174 32.888 31.823 -0.183 0.000 1.005 458 V HN 0.562 nan 8.190 nan 0.000 0.426 459 F N 2.882 122.661 119.950 -0.285 0.000 2.388 459 F HA 0.530 5.057 4.527 0.000 0.000 0.358 459 F C 0.752 176.369 175.800 -0.305 0.000 1.122 459 F CA -0.752 56.988 58.000 -0.433 0.000 1.056 459 F CB 1.560 39.862 39.000 -1.162 0.000 1.155 459 F HN 0.473 nan 8.300 nan 0.000 0.461 460 E N 1.368 121.643 120.200 0.124 0.000 2.222 460 E HA 0.633 4.983 4.350 0.000 0.000 0.272 460 E C 0.379 177.107 176.600 0.213 0.000 0.982 460 E CA -0.414 56.067 56.400 0.135 0.000 0.842 460 E CB 2.251 32.029 29.700 0.129 0.000 1.144 460 E HN 0.881 nan 8.360 nan 0.000 0.397 461 G N 1.199 110.081 108.800 0.137 0.000 4.197 461 G HA2 -0.115 3.845 3.960 0.000 0.000 0.197 461 G HA3 -0.115 3.845 3.960 0.000 0.000 0.197 461 G C -0.143 174.653 174.900 -0.173 0.000 1.033 461 G CA -0.556 44.559 45.100 0.026 0.000 0.876 461 G HN 0.495 nan 8.290 nan 0.000 0.314 462 H N 1.172 120.111 119.070 -0.218 0.000 2.897 462 H HA 0.179 4.735 4.556 0.000 0.000 0.347 462 H C 0.600 175.892 175.328 -0.060 0.000 1.068 462 H CA 0.849 56.752 56.048 -0.243 0.000 1.426 462 H CB 0.707 30.375 29.762 -0.158 0.000 1.410 462 H HN 0.380 nan 8.280 nan 0.000 0.597 463 N N 0.464 119.228 118.700 0.108 0.000 2.270 463 N HA 0.030 4.770 4.740 0.000 0.000 0.198 463 N C -0.115 175.430 175.510 0.057 0.000 1.117 463 N CA -0.034 53.061 53.050 0.075 0.000 0.845 463 N CB 0.617 39.145 38.487 0.069 0.000 0.980 463 N HN 0.254 nan 8.380 nan 0.000 0.486 464 S N -1.216 114.517 115.700 0.055 0.000 2.727 464 S HA 0.246 4.716 4.470 0.000 0.000 0.278 464 S C -0.924 173.657 174.600 -0.031 0.000 1.186 464 S CA -0.630 57.572 58.200 0.003 0.000 0.836 464 S CB 0.947 64.137 63.200 -0.018 0.000 1.186 464 S HN -0.065 nan 8.310 nan 0.000 0.499 465 T N 1.879 116.387 114.554 -0.077 0.000 2.934 465 T HA 0.196 4.546 4.350 0.000 0.000 0.306 465 T C -0.179 174.422 174.700 -0.164 0.000 1.042 465 T CA 0.064 62.097 62.100 -0.111 0.000 1.145 465 T CB 0.118 68.883 68.868 -0.171 0.000 0.982 465 T HN 0.396 nan 8.240 nan 0.000 0.544 466 V N 4.995 124.826 119.914 -0.138 0.000 2.427 466 V HA 0.202 4.322 4.120 0.000 0.000 0.268 466 V C 1.295 177.314 176.094 -0.125 0.000 1.046 466 V CA -0.194 61.995 62.300 -0.186 0.000 0.970 466 V CB 0.914 32.695 31.823 -0.069 0.000 1.001 466 V HN 0.704 nan 8.190 nan 0.000 0.476 467 R N 3.522 123.926 120.500 -0.160 0.000 2.128 467 R HA 0.181 4.521 4.340 0.000 0.000 0.211 467 R C 0.524 176.801 176.300 -0.039 0.000 1.067 467 R CA 1.059 57.084 56.100 -0.126 0.000 1.010 467 R CB 0.151 30.323 30.300 -0.214 0.000 0.922 467 R HN 0.897 nan 8.270 nan 0.000 0.457 468 C N -1.080 118.201 119.300 -0.031 0.000 3.288 468 C HA 0.838 5.298 4.460 0.000 0.000 0.318 468 C C -1.309 173.718 174.990 0.061 0.000 1.356 468 C CA -1.701 57.334 59.018 0.030 0.000 1.359 468 C CB 1.036 28.790 27.740 0.023 0.000 1.688 468 C HN 0.339 nan 8.230 nan 0.000 0.467 469 L N -0.768 120.513 121.223 0.096 0.000 2.622 469 L HA 1.010 5.350 4.340 0.000 0.000 0.258 469 L C -1.463 175.489 176.870 0.137 0.000 0.996 469 L CA -0.073 54.844 54.840 0.128 0.000 0.858 469 L CB 1.741 43.883 42.059 0.139 0.000 1.449 469 L HN 0.869 nan 8.230 nan 0.000 0.411 470 D N 0.389 120.880 120.400 0.152 0.000 2.583 470 D HA 0.700 5.340 4.640 0.000 0.000 0.248 470 D C -1.642 174.753 176.300 0.158 0.000 1.209 470 D CA -0.180 53.911 54.000 0.153 0.000 0.848 470 D CB 2.610 43.504 40.800 0.156 0.000 1.431 470 D HN 0.745 nan 8.370 nan 0.000 0.436 471 I N 1.975 122.635 120.570 0.150 0.000 2.468 471 I HA 0.368 4.538 4.170 0.000 0.000 0.285 471 I C 0.104 176.305 176.117 0.140 0.000 1.039 471 I CA -0.993 60.393 61.300 0.143 0.000 1.074 471 I CB 1.660 39.724 38.000 0.108 0.000 1.228 471 I HN 0.218 nan 8.210 nan 0.000 0.436 472 V N 1.987 121.997 119.914 0.159 0.000 3.177 472 V HA 0.677 4.797 4.120 0.000 0.000 0.319 472 V C -0.545 175.645 176.094 0.161 0.000 1.125 472 V CA -0.520 61.861 62.300 0.136 0.000 1.029 472 V CB 2.066 33.965 31.823 0.125 0.000 1.119 472 V HN 0.838 nan 8.190 nan 0.000 0.452 473 E N 0.298 120.570 120.200 0.120 0.000 2.274 473 E HA 0.461 4.811 4.350 0.000 0.000 0.269 473 E C -2.488 174.239 176.600 0.212 0.000 0.891 473 E CA -0.608 55.876 56.400 0.139 0.000 0.784 473 E CB 2.174 31.903 29.700 0.048 0.000 1.225 473 E HN 0.812 nan 8.360 nan 0.000 0.412 474 Y N 3.746 124.142 120.300 0.160 0.000 2.373 474 Y HA 0.276 4.826 4.550 0.000 0.000 0.336 474 Y C -0.634 175.345 175.900 0.132 0.000 0.979 474 Y CA -0.960 57.215 58.100 0.126 0.000 1.080 474 Y CB 1.177 39.715 38.460 0.129 0.000 1.190 474 Y HN 0.636 nan 8.280 nan 0.000 0.446 475 K N 4.730 124.911 120.400 -0.365 0.000 3.148 475 K HA -0.342 3.978 4.320 0.000 0.000 0.267 475 K C -0.026 176.510 176.600 -0.107 0.000 0.996 475 K CA 1.192 57.298 56.287 -0.302 0.000 0.737 475 K CB -1.333 30.918 32.500 -0.414 0.000 1.308 475 K HN 0.958 nan 8.250 nan 0.000 0.470 476 N N -1.340 117.325 118.700 -0.058 0.000 2.753 476 N HA -0.206 4.534 4.740 0.000 0.000 0.251 476 N C -0.706 174.777 175.510 -0.046 0.000 1.097 476 N CA 1.689 54.719 53.050 -0.034 0.000 0.786 476 N CB -0.627 37.840 38.487 -0.033 0.000 1.137 476 N HN 0.497 nan 8.380 nan 0.000 0.566 477 I N 0.217 120.755 120.570 -0.053 0.000 2.406 477 I HA 0.246 4.417 4.170 0.000 0.000 0.290 477 I C 0.128 176.047 176.117 -0.330 0.000 0.999 477 I CA -0.665 60.515 61.300 -0.200 0.000 1.124 477 I CB 1.777 39.639 38.000 -0.230 0.000 1.289 477 I HN -0.107 nan 8.210 nan 0.000 0.441 478 K N 5.892 126.079 120.400 -0.355 0.000 2.211 478 K HA 0.496 4.816 4.320 0.000 0.000 0.275 478 K C -1.482 174.881 176.600 -0.394 0.000 1.024 478 K CA -0.501 55.638 56.287 -0.247 0.000 0.887 478 K CB 1.211 33.652 32.500 -0.098 0.000 1.084 478 K HN 0.357 nan 8.250 nan 0.000 0.463 479 Y N 1.912 122.254 120.300 0.071 0.000 2.468 479 Y HA 0.446 4.996 4.550 0.000 0.000 0.342 479 Y C 0.280 176.248 175.900 0.114 0.000 1.021 479 Y CA -0.995 57.157 58.100 0.087 0.000 1.079 479 Y CB 1.354 39.846 38.460 0.052 0.000 1.226 479 Y HN 0.293 nan 8.280 nan 0.000 0.460 480 I N 2.973 123.747 120.570 0.341 0.000 2.354 480 I HA 0.441 4.612 4.170 0.000 0.000 0.292 480 I C -1.058 175.283 176.117 0.374 0.000 0.989 480 I CA -0.958 60.538 61.300 0.328 0.000 1.188 480 I CB 1.403 39.618 38.000 0.359 0.000 1.342 480 I HN 0.223 nan 8.210 nan 0.000 0.457 481 V N 4.663 124.741 119.914 0.273 0.000 2.407 481 V HA 0.397 4.517 4.120 0.000 0.000 0.291 481 V C 0.021 176.265 176.094 0.251 0.000 1.018 481 V CA -0.504 61.922 62.300 0.210 0.000 0.842 481 V CB 1.753 33.633 31.823 0.095 0.000 0.996 481 V HN 0.850 nan 8.190 nan 0.000 0.426 482 T N 1.363 116.129 114.554 0.353 0.000 2.807 482 T HA 0.760 5.110 4.350 0.000 0.000 0.279 482 T C 0.144 174.979 174.700 0.226 0.000 0.993 482 T CA -0.528 61.774 62.100 0.338 0.000 0.970 482 T CB 1.728 70.934 68.868 0.564 0.000 0.950 482 T HN 0.834 nan 8.240 nan 0.000 0.441 483 G N 0.819 109.650 108.800 0.051 0.000 2.389 483 G HA2 0.578 4.538 3.960 0.000 0.000 0.328 483 G HA3 0.578 4.538 3.960 0.000 0.000 0.328 483 G C -0.750 174.019 174.900 -0.219 0.000 1.133 483 G CA -0.671 44.409 45.100 -0.033 0.000 0.891 483 G HN 0.907 nan 8.290 nan 0.000 0.485 484 S N -0.029 115.527 115.700 -0.240 0.000 2.667 484 S HA 0.432 4.902 4.470 0.000 0.000 0.292 484 S C 1.064 175.549 174.600 -0.191 0.000 1.126 484 S CA -0.867 57.143 58.200 -0.316 0.000 0.881 484 S CB 1.442 64.350 63.200 -0.486 0.000 1.132 484 S HN 0.475 nan 8.310 nan 0.000 0.492 485 R N 0.927 121.317 120.500 -0.184 0.000 2.307 485 R HA 0.016 4.356 4.340 0.000 0.000 0.199 485 R C 0.408 176.665 176.300 -0.072 0.000 1.000 485 R CA 0.990 56.995 56.100 -0.158 0.000 1.023 485 R CB -0.557 29.650 30.300 -0.155 0.000 0.908 485 R HN 0.748 nan 8.270 nan 0.000 0.473 486 D N -0.194 120.192 120.400 -0.024 0.000 2.336 486 D HA -0.075 4.565 4.640 0.000 0.000 0.229 486 D C -0.068 176.277 176.300 0.075 0.000 1.061 486 D CA -0.005 54.022 54.000 0.045 0.000 0.875 486 D CB -0.488 40.376 40.800 0.106 0.000 0.904 486 D HN 0.264 nan 8.370 nan 0.000 0.525 487 N N -1.809 116.922 118.700 0.053 0.000 2.984 487 N HA -0.180 4.560 4.740 0.000 0.000 0.227 487 N C -0.319 175.291 175.510 0.166 0.000 0.903 487 N CA 1.113 54.224 53.050 0.102 0.000 0.995 487 N CB -1.408 37.145 38.487 0.109 0.000 1.065 487 N HN 0.565 nan 8.380 nan 0.000 0.585 488 T N -1.413 113.246 114.554 0.175 0.000 2.888 488 T HA 0.787 5.137 4.350 0.000 0.000 0.288 488 T C -0.862 173.986 174.700 0.247 0.000 1.063 488 T CA -0.818 61.405 62.100 0.205 0.000 1.010 488 T CB 2.437 71.440 68.868 0.225 0.000 1.214 488 T HN 0.094 nan 8.240 nan 0.000 0.533 489 L N 1.815 123.127 121.223 0.148 0.000 2.372 489 L HA 0.484 4.824 4.340 0.000 0.000 0.274 489 L C -0.838 176.089 176.870 0.095 0.000 0.988 489 L CA -0.758 54.162 54.840 0.134 0.000 0.833 489 L CB 1.469 43.436 42.059 -0.153 0.000 1.236 489 L HN 0.712 nan 8.230 nan 0.000 0.410 490 H N 1.569 120.677 119.070 0.063 0.000 2.487 490 H HA 0.594 5.150 4.556 0.000 0.000 0.333 490 H C -0.556 174.524 175.328 -0.414 0.000 1.114 490 H CA -0.417 55.440 56.048 -0.318 0.000 1.310 490 H CB 1.702 31.125 29.762 -0.566 0.000 1.462 490 H HN 0.194 nan 8.280 nan 0.000 0.516 491 V N 4.194 123.744 119.914 -0.607 0.000 2.459 491 V HA 0.335 4.455 4.120 0.000 0.000 0.295 491 V C -0.930 174.822 176.094 -0.570 0.000 1.029 491 V CA -0.660 61.383 62.300 -0.428 0.000 0.874 491 V CB 0.732 32.332 31.823 -0.371 0.000 0.985 491 V HN 0.706 nan 8.190 nan 0.000 0.438 492 W N 2.904 124.263 121.300 0.098 0.000 2.962 492 W HA 0.693 5.353 4.660 0.000 0.000 0.341 492 W C -0.392 176.221 176.519 0.156 0.000 1.155 492 W CA -1.215 56.192 57.345 0.104 0.000 1.165 492 W CB 1.212 30.781 29.460 0.182 0.000 1.435 492 W HN 0.484 nan 8.180 nan 0.000 0.546 493 K N 1.423 122.032 120.400 0.349 0.000 2.185 493 K HA 0.644 4.964 4.320 0.000 0.000 0.269 493 K C -0.708 175.973 176.600 0.136 0.000 0.987 493 K CA -0.927 55.461 56.287 0.169 0.000 0.865 493 K CB 1.809 34.354 32.500 0.075 0.000 1.090 493 K HN 0.483 nan 8.250 nan 0.000 0.450 494 L N 4.742 125.973 121.223 0.013 0.000 2.562 494 L HA 0.153 4.494 4.340 0.000 0.000 0.271 494 L C -2.325 174.465 176.870 -0.132 0.000 1.167 494 L CA -1.297 53.504 54.840 -0.065 0.000 0.917 494 L CB -0.382 41.635 42.059 -0.071 0.000 1.187 494 L HN 0.597 nan 8.230 nan 0.000 0.482 495 P HA -0.009 nan 4.420 nan 0.000 0.266 495 P C -0.495 176.743 177.300 -0.104 0.000 1.186 495 P CA 0.012 62.881 63.100 -0.385 0.000 0.767 495 P CB 0.317 31.421 31.700 -0.994 0.000 0.820 509 Y N 1.507 121.735 120.300 -0.121 0.000 2.228 509 Y HA -0.064 4.486 4.550 0.000 0.000 0.285 509 Y C -1.185 174.570 175.900 -0.242 0.000 1.178 509 Y CA 1.111 59.104 58.100 -0.179 0.000 1.202 509 Y CB -0.854 37.505 38.460 -0.168 0.000 0.974 509 Y HN 0.081 nan 8.280 nan 0.000 0.527 510 P HA -0.018 nan 4.420 nan 0.000 0.259 510 P C -1.135 176.084 177.300 -0.135 0.000 1.635 510 P CA 0.757 63.767 63.100 -0.151 0.000 1.199 510 P CB -0.467 31.156 31.700 -0.128 0.000 1.850 511 L N 3.172 124.309 121.223 -0.143 0.000 2.312 511 L HA 0.220 4.560 4.340 0.000 0.000 0.287 511 L C 0.264 177.086 176.870 -0.080 0.000 1.091 511 L CA -0.679 54.096 54.840 -0.108 0.000 0.846 511 L CB 0.436 42.515 42.059 0.034 0.000 1.219 511 L HN 0.013 nan 8.230 nan 0.000 0.439 512 V N 3.539 123.314 119.914 -0.232 0.000 2.465 512 V HA 0.296 4.416 4.120 0.000 0.000 0.279 512 V C -0.226 175.610 176.094 -0.430 0.000 1.045 512 V CA -0.199 61.961 62.300 -0.233 0.000 0.938 512 V CB 1.195 32.814 31.823 -0.340 0.000 0.986 512 V HN 0.349 nan 8.190 nan 0.000 0.467 513 F N 3.815 123.674 119.950 -0.151 0.000 2.443 513 F HA 0.460 4.987 4.527 0.000 0.000 0.369 513 F C 1.331 177.054 175.800 -0.128 0.000 1.090 513 F CA -0.705 57.250 58.000 -0.075 0.000 1.129 513 F CB 0.488 39.541 39.000 0.089 0.000 1.367 513 F HN 0.559 nan 8.300 nan 0.000 0.465 514 H N 0.218 119.382 119.070 0.158 0.000 2.457 514 H HA 0.015 4.571 4.556 0.000 0.000 0.294 514 H C 0.302 175.683 175.328 0.088 0.000 1.064 514 H CA 0.878 56.986 56.048 0.101 0.000 1.330 514 H CB 0.211 30.002 29.762 0.049 0.000 1.395 514 H HN 0.261 nan 8.280 nan 0.000 0.541 515 T N 1.902 116.571 114.554 0.193 0.000 2.792 515 T HA 0.178 4.528 4.350 0.000 0.000 0.280 515 T C -1.788 172.935 174.700 0.038 0.000 0.990 515 T CA -1.421 60.735 62.100 0.093 0.000 0.960 515 T CB 2.586 71.501 68.868 0.079 0.000 0.939 515 T HN -0.028 nan 8.240 nan 0.000 0.439 516 P HA -0.062 nan 4.420 nan 0.000 0.217 516 P C 1.494 178.664 177.300 -0.215 0.000 1.150 516 P CA 0.742 63.566 63.100 -0.460 0.000 0.832 516 P CB 0.329 31.364 31.700 -1.108 0.000 0.787 517 E N -0.035 120.107 120.200 -0.097 0.000 2.153 517 E HA -0.175 4.175 4.350 0.000 0.000 0.194 517 E C 1.629 178.264 176.600 0.059 0.000 0.988 517 E CA 1.187 57.602 56.400 0.024 0.000 0.811 517 E CB -0.430 29.277 29.700 0.012 0.000 0.746 517 E HN 0.492 nan 8.360 nan 0.000 0.466 518 E N 0.346 120.589 120.200 0.072 0.000 2.447 518 E HA 0.031 4.381 4.350 0.000 0.000 0.195 518 E C 0.499 177.205 176.600 0.176 0.000 1.028 518 E CA -0.285 56.178 56.400 0.105 0.000 0.876 518 E CB 0.066 29.828 29.700 0.103 0.000 0.885 518 E HN 0.148 nan 8.360 nan 0.000 0.500 519 N N 1.706 120.516 118.700 0.183 0.000 2.420 519 N HA 0.009 4.749 4.740 0.000 0.000 0.262 519 N C -1.964 173.536 175.510 -0.018 0.000 1.144 519 N CA -1.500 51.643 53.050 0.154 0.000 0.952 519 N CB 0.999 39.467 38.487 -0.033 0.000 1.081 519 N HN -0.191 nan 8.380 nan 0.000 0.480 520 P HA -0.096 nan 4.420 nan 0.000 0.221 520 P C 0.029 177.094 177.300 -0.391 0.000 1.150 520 P CA 1.111 64.036 63.100 -0.291 0.000 0.800 520 P CB 0.094 31.537 31.700 -0.429 0.000 0.787 521 Y N -2.421 117.723 120.300 -0.261 0.000 2.519 521 Y HA 0.115 4.665 4.550 0.000 0.000 0.287 521 Y C 1.277 177.108 175.900 -0.115 0.000 1.128 521 Y CA -0.329 57.609 58.100 -0.269 0.000 1.282 521 Y CB -0.969 37.157 38.460 -0.558 0.000 1.027 521 Y HN -0.101 nan 8.280 nan 0.000 0.551 522 F N -0.491 119.373 119.950 -0.143 0.000 2.496 522 F HA 0.253 4.780 4.527 0.000 0.000 0.344 522 F C 0.776 176.455 175.800 -0.201 0.000 1.155 522 F CA -0.337 57.554 58.000 -0.182 0.000 1.302 522 F CB 0.854 39.722 39.000 -0.220 0.000 1.159 522 F HN -0.229 nan 8.300 nan 0.000 0.595 523 V N 2.222 121.419 119.914 -1.196 0.000 3.159 523 V HA 0.529 4.649 4.120 0.000 0.000 0.234 523 V C 0.616 175.957 176.094 -1.254 0.000 1.313 523 V CA 0.483 62.241 62.300 -0.903 0.000 1.271 523 V CB 0.129 31.655 31.823 -0.494 0.000 1.053 523 V HN 1.178 nan 8.190 nan 0.000 0.476 524 G N 0.054 107.760 108.800 -1.823 0.000 2.339 524 G HA2 0.409 4.369 3.960 0.000 0.000 0.302 524 G HA3 0.409 4.369 3.960 0.000 0.000 0.302 524 G C -1.615 172.781 174.900 -0.840 0.000 1.425 524 G CA 0.034 44.417 45.100 -1.195 0.000 0.899 524 G HN 0.838 nan 8.290 nan 0.000 0.619 525 V N -1.134 118.441 119.914 -0.564 0.000 2.483 525 V HA 0.821 4.941 4.120 0.000 0.000 0.295 525 V C -0.461 175.364 176.094 -0.449 0.000 1.035 525 V CA -1.186 60.773 62.300 -0.568 0.000 0.896 525 V CB 1.419 32.884 31.823 -0.597 0.000 0.986 525 V HN 0.720 nan 8.190 nan 0.000 0.447 526 L N 6.397 127.286 121.223 -0.558 0.000 2.302 526 L HA 0.531 4.871 4.340 0.000 0.000 0.285 526 L C 0.731 177.282 176.870 -0.531 0.000 1.090 526 L CA 0.225 54.528 54.840 -0.895 0.000 0.866 526 L CB 0.057 41.015 42.059 -1.836 0.000 1.244 526 L HN 0.741 nan 8.230 nan 0.000 0.435 527 R N 1.639 122.071 120.500 -0.113 0.000 2.297 527 R HA 0.656 4.996 4.340 0.000 0.000 0.308 527 R C 0.761 177.275 176.300 0.356 0.000 1.029 527 R CA 0.111 56.280 56.100 0.116 0.000 0.929 527 R CB 1.422 31.752 30.300 0.049 0.000 1.046 527 R HN 0.765 nan 8.270 nan 0.000 0.461 528 G N 1.392 110.368 108.800 0.292 0.000 4.187 528 G HA2 -0.065 3.895 3.960 0.000 0.000 0.174 528 G HA3 -0.065 3.895 3.960 0.000 0.000 0.174 528 G C 0.057 174.949 174.900 -0.012 0.000 0.947 528 G CA -0.366 44.798 45.100 0.107 0.000 0.940 528 G HN 0.461 nan 8.290 nan 0.000 0.410 532 S N -0.231 115.396 115.700 -0.122 0.000 2.593 532 S HA 0.283 4.753 4.470 0.000 0.000 0.300 532 S C 0.078 174.434 174.600 -0.406 0.000 1.267 532 S CA 0.090 58.110 58.200 -0.300 0.000 1.065 532 S CB -0.378 62.523 63.200 -0.498 0.000 0.807 532 S HN 1.434 nan 8.310 nan 0.000 0.499 533 V N 7.653 127.380 119.914 -0.312 0.000 2.356 533 V HA 0.227 4.347 4.120 0.000 0.000 0.258 533 V C 1.334 177.234 176.094 -0.323 0.000 1.065 533 V CA -0.274 61.840 62.300 -0.310 0.000 0.935 533 V CB 0.579 32.320 31.823 -0.137 0.000 1.061 533 V HN 0.907 nan 8.190 nan 0.000 0.484 534 R N 3.877 124.145 120.500 -0.388 0.000 2.127 534 R HA 0.055 4.395 4.340 0.000 0.000 0.217 534 R C 0.927 177.142 176.300 -0.142 0.000 1.074 534 R CA 1.269 57.156 56.100 -0.355 0.000 0.991 534 R CB 0.124 30.154 30.300 -0.451 0.000 0.895 534 R HN 0.680 nan 8.270 nan 0.000 0.450 535 T N -1.058 113.450 114.554 -0.075 0.000 2.900 535 T HA 0.662 5.013 4.350 0.000 0.000 0.303 535 T C -1.782 172.952 174.700 0.056 0.000 1.142 535 T CA -0.660 61.452 62.100 0.019 0.000 1.007 535 T CB 1.420 70.324 68.868 0.060 0.000 1.156 535 T HN -0.155 nan 8.240 nan 0.000 0.490 536 V N 2.552 122.523 119.914 0.094 0.000 2.808 536 V HA 0.803 4.923 4.120 0.000 0.000 0.308 536 V C -0.654 175.533 176.094 0.155 0.000 1.099 536 V CA -0.814 61.560 62.300 0.125 0.000 0.920 536 V CB 2.075 33.968 31.823 0.116 0.000 1.014 536 V HN 0.928 nan 8.190 nan 0.000 0.425 537 S N 2.433 118.242 115.700 0.181 0.000 2.720 537 S HA 0.832 5.302 4.470 0.000 0.000 0.278 537 S C -0.352 174.408 174.600 0.266 0.000 1.172 537 S CA 0.174 58.513 58.200 0.230 0.000 1.019 537 S CB 1.217 64.571 63.200 0.257 0.000 1.049 537 S HN 1.336 nan 8.310 nan 0.000 0.483 538 G N 2.020 110.987 108.800 0.279 0.000 2.619 538 G HA2 0.687 4.647 3.960 0.000 0.000 0.296 538 G HA3 0.687 4.647 3.960 0.000 0.000 0.296 538 G C -1.881 173.256 174.900 0.396 0.000 1.334 538 G CA -0.571 44.705 45.100 0.294 0.000 0.934 538 G HN 0.791 nan 8.290 nan 0.000 0.476 539 H N -0.896 118.371 119.070 0.328 0.000 3.128 539 H HA 0.540 5.097 4.556 0.000 0.000 0.336 539 H C 0.501 175.945 175.328 0.195 0.000 1.026 539 H CA 1.131 57.286 56.048 0.179 0.000 1.376 539 H CB 1.105 30.825 29.762 -0.070 0.000 1.882 539 H HN 1.753 nan 8.280 nan 0.000 0.479 540 G N 4.096 112.729 108.800 -0.279 0.000 2.509 540 G HA2 -0.362 3.598 3.960 0.000 0.000 0.259 540 G HA3 -0.362 3.598 3.960 0.000 0.000 0.259 540 G C 0.765 175.619 174.900 -0.077 0.000 1.169 540 G CA 0.269 45.326 45.100 -0.071 0.000 0.953 540 G HN 0.995 nan 8.290 nan 0.000 0.563 541 N N 0.819 119.319 118.700 -0.334 0.000 2.398 541 N HA 0.091 4.831 4.740 0.000 0.000 0.188 541 N C 0.575 175.892 175.510 -0.321 0.000 1.122 541 N CA 0.533 53.212 53.050 -0.617 0.000 0.866 541 N CB 0.251 37.918 38.487 -1.367 0.000 0.970 541 N HN 0.513 nan 8.380 nan 0.000 0.462 542 I N 1.694 122.164 120.570 -0.167 0.000 2.359 542 I HA 0.360 4.530 4.170 0.000 0.000 0.294 542 I C -0.271 175.724 176.117 -0.204 0.000 0.987 542 I CA -0.936 60.238 61.300 -0.209 0.000 1.225 542 I CB 1.596 39.412 38.000 -0.308 0.000 1.366 542 I HN -0.243 nan 8.210 nan 0.000 0.466 543 V N 6.765 126.594 119.914 -0.142 0.000 2.789 543 V HA 0.548 4.668 4.120 0.000 0.000 0.311 543 V C -0.292 175.827 176.094 0.042 0.000 1.073 543 V CA -0.718 61.572 62.300 -0.017 0.000 0.921 543 V CB 2.981 34.837 31.823 0.056 0.000 1.009 543 V HN 0.429 nan 8.190 nan 0.000 0.426 544 V N 3.039 122.995 119.914 0.070 0.000 2.540 544 V HA 0.685 4.805 4.120 0.000 0.000 0.302 544 V C -0.056 176.149 176.094 0.184 0.000 1.035 544 V CA -0.453 61.903 62.300 0.093 0.000 0.873 544 V CB 2.187 34.029 31.823 0.032 0.000 0.992 544 V HN 1.009 nan 8.190 nan 0.000 0.428 545 S N 2.680 118.530 115.700 0.249 0.000 2.532 545 S HA 0.876 5.346 4.470 0.000 0.000 0.301 545 S C -0.105 174.600 174.600 0.176 0.000 1.083 545 S CA -0.477 57.887 58.200 0.273 0.000 1.025 545 S CB 1.991 65.498 63.200 0.512 0.000 1.056 545 S HN 1.141 nan 8.310 nan 0.000 0.494 546 G N 0.442 109.268 108.800 0.044 0.000 2.478 546 G HA2 0.562 4.522 3.960 0.000 0.000 0.317 546 G HA3 0.562 4.522 3.960 0.000 0.000 0.317 546 G C -0.671 174.106 174.900 -0.205 0.000 1.259 546 G CA -0.574 44.512 45.100 -0.023 0.000 0.933 546 G HN 0.811 nan 8.290 nan 0.000 0.478 547 S N 0.736 116.264 115.700 -0.286 0.000 2.689 547 S HA 0.496 4.966 4.470 0.000 0.000 0.306 547 S C 0.149 174.755 174.600 0.009 0.000 1.104 547 S CA -0.655 57.330 58.200 -0.360 0.000 0.973 547 S CB 0.947 63.678 63.200 -0.780 0.000 1.121 547 S HN 0.426 nan 8.310 nan 0.000 0.523 548 Y N 1.420 121.603 120.300 -0.195 0.000 2.529 548 Y HA 0.105 4.655 4.550 0.000 0.000 0.290 548 Y C 1.353 177.222 175.900 -0.052 0.000 1.177 548 Y CA 0.101 58.118 58.100 -0.139 0.000 1.305 548 Y CB -0.693 37.683 38.460 -0.140 0.000 1.047 548 Y HN 0.693 nan 8.280 nan 0.000 0.522 549 D N -2.441 118.040 120.400 0.134 0.000 2.319 549 D HA -0.015 4.625 4.640 0.000 0.000 0.230 549 D C 0.138 176.505 176.300 0.111 0.000 1.094 549 D CA 0.177 54.249 54.000 0.121 0.000 0.856 549 D CB -0.373 40.516 40.800 0.148 0.000 0.915 549 D HN -0.008 nan 8.370 nan 0.000 0.517 550 N N -1.709 117.053 118.700 0.104 0.000 2.925 550 N HA -0.159 4.581 4.740 0.000 0.000 0.244 550 N C -0.624 174.981 175.510 0.158 0.000 1.000 550 N CA 1.332 54.452 53.050 0.116 0.000 0.895 550 N CB -1.887 36.668 38.487 0.114 0.000 1.119 550 N HN 0.365 nan 8.380 nan 0.000 0.569 551 T N -0.202 114.442 114.554 0.151 0.000 2.926 551 T HA 0.845 5.195 4.350 0.000 0.000 0.289 551 T C -0.704 174.099 174.700 0.172 0.000 1.054 551 T CA -0.502 61.684 62.100 0.144 0.000 1.015 551 T CB 1.419 70.355 68.868 0.113 0.000 1.167 551 T HN 0.070 nan 8.240 nan 0.000 0.526 552 L N 2.013 123.255 121.223 0.031 0.000 2.381 552 L HA 0.685 5.025 4.340 0.000 0.000 0.268 552 L C -0.957 175.800 176.870 -0.187 0.000 0.997 552 L CA -0.596 54.236 54.840 -0.012 0.000 0.818 552 L CB 2.005 43.946 42.059 -0.195 0.000 1.310 552 L HN 0.514 nan 8.230 nan 0.000 0.416 553 I N 2.395 122.853 120.570 -0.186 0.000 2.466 553 I HA 0.386 4.556 4.170 0.000 0.000 0.289 553 I C -0.821 174.957 176.117 -0.566 0.000 1.026 553 I CA -0.923 60.034 61.300 -0.571 0.000 1.078 553 I CB 2.279 39.630 38.000 -1.081 0.000 1.249 553 I HN 0.145 nan 8.210 nan 0.000 0.429 554 V N 5.498 125.109 119.914 -0.506 0.000 2.385 554 V HA 0.240 4.360 4.120 0.000 0.000 0.269 554 V C -0.867 175.010 176.094 -0.361 0.000 1.043 554 V CA -0.279 61.839 62.300 -0.303 0.000 0.906 554 V CB 0.343 32.097 31.823 -0.115 0.000 0.995 554 V HN 0.558 nan 8.190 nan 0.000 0.467 555 W N 2.224 123.428 121.300 -0.159 0.000 2.627 555 W HA 0.494 5.154 4.660 0.000 0.000 0.339 555 W C 0.025 176.420 176.519 -0.207 0.000 1.058 555 W CA -0.744 56.496 57.345 -0.175 0.000 1.223 555 W CB 0.977 30.346 29.460 -0.152 0.000 1.389 555 W HN 0.384 nan 8.180 nan 0.000 0.541 556 D N 1.970 122.391 120.400 0.034 0.000 2.467 556 D HA 0.134 4.774 4.640 0.000 0.000 0.220 556 D C 0.806 177.022 176.300 -0.140 0.000 1.103 556 D CA -0.084 53.853 54.000 -0.104 0.000 0.886 556 D CB 1.704 42.427 40.800 -0.129 0.000 1.025 556 D HN 0.223 nan 8.370 nan 0.000 0.514 557 V N 3.834 123.622 119.914 -0.210 0.000 2.490 557 V HA -0.244 3.876 4.120 0.000 0.000 0.250 557 V C 2.434 178.312 176.094 -0.360 0.000 1.061 557 V CA 2.112 64.230 62.300 -0.303 0.000 1.064 557 V CB -0.459 31.147 31.823 -0.362 0.000 0.670 557 V HN 0.651 nan 8.190 nan 0.000 0.461 558 A N -1.023 121.578 122.820 -0.366 0.000 1.873 558 A HA -0.128 4.192 4.320 0.000 0.000 0.215 558 A C 1.541 179.018 177.584 -0.179 0.000 1.186 558 A CA 1.051 52.922 52.037 -0.278 0.000 0.616 558 A CB -0.184 18.652 19.000 -0.273 0.000 0.823 558 A HN 0.626 nan 8.150 nan 0.000 0.442 562 C N 3.532 122.865 119.300 0.056 0.000 2.629 562 C HA 0.237 4.697 4.460 0.000 0.000 0.410 562 C C 1.653 176.454 174.990 -0.315 0.000 1.339 562 C CA -0.218 58.634 59.018 -0.277 0.000 1.810 562 C CB -1.248 26.229 27.740 -0.437 0.000 2.549 562 C HN 0.736 nan 8.230 nan 0.000 0.589 563 L N 4.032 125.022 121.223 -0.389 0.000 2.189 563 L HA 0.288 4.628 4.340 0.000 0.000 0.199 563 L C -0.226 176.219 176.870 -0.709 0.000 1.074 563 L CA 0.782 55.312 54.840 -0.517 0.000 0.783 563 L CB -0.214 41.577 42.059 -0.446 0.000 0.955 563 L HN 0.610 nan 8.230 nan 0.000 0.460 564 Y N -1.200 118.920 120.300 -0.301 0.000 2.544 564 Y HA 0.484 5.034 4.550 0.000 0.000 0.342 564 Y C -0.529 175.139 175.900 -0.386 0.000 1.062 564 Y CA -0.966 56.964 58.100 -0.283 0.000 1.023 564 Y CB 1.757 40.082 38.460 -0.225 0.000 1.308 564 Y HN -0.201 nan 8.280 nan 0.000 0.457 565 I N 4.209 124.689 120.570 -0.151 0.000 2.382 565 I HA 0.333 4.503 4.170 0.000 0.000 0.285 565 I C -1.023 174.929 176.117 -0.276 0.000 1.007 565 I CA -0.546 60.596 61.300 -0.263 0.000 1.142 565 I CB 0.986 38.853 38.000 -0.221 0.000 1.289 565 I HN 0.337 nan 8.210 nan 0.000 0.453 566 L N 6.377 127.314 121.223 -0.476 0.000 2.261 566 L HA 0.429 4.769 4.340 0.000 0.000 0.289 566 L C -0.007 176.590 176.870 -0.455 0.000 1.059 566 L CA -0.033 54.287 54.840 -0.866 0.000 0.816 566 L CB 0.634 41.534 42.059 -1.932 0.000 1.191 566 L HN 0.573 nan 8.230 nan 0.000 0.431 567 S N 1.143 116.805 115.700 -0.063 0.000 2.638 567 S HA 0.894 5.364 4.470 0.000 0.000 0.302 567 S C 0.665 175.459 174.600 0.322 0.000 1.096 567 S CA 0.094 58.376 58.200 0.137 0.000 0.953 567 S CB 2.217 65.456 63.200 0.064 0.000 1.107 567 S HN 0.910 nan 8.310 nan 0.000 0.503 568 G N 0.286 109.213 108.800 0.213 0.000 3.898 568 G HA2 -0.094 3.866 3.960 0.000 0.000 0.196 568 G HA3 -0.094 3.866 3.960 0.000 0.000 0.196 568 G C -0.346 174.607 174.900 0.089 0.000 1.322 568 G CA -0.744 44.423 45.100 0.111 0.000 0.942 568 G HN 0.735 nan 8.290 nan 0.000 0.400 569 H N 1.831 121.009 119.070 0.180 0.000 3.038 569 H HA 0.319 4.875 4.556 0.000 0.000 0.338 569 H C 1.680 177.064 175.328 0.092 0.000 1.041 569 H CA 1.384 57.509 56.048 0.129 0.000 1.394 569 H CB 1.073 30.934 29.762 0.166 0.000 1.357 569 H HN 0.332 nan 8.280 nan 0.000 0.600 570 T N -0.560 114.120 114.554 0.210 0.000 3.186 570 T HA 0.149 4.499 4.350 0.000 0.000 0.257 570 T C 0.137 174.897 174.700 0.100 0.000 1.029 570 T CA -0.307 61.868 62.100 0.124 0.000 0.916 570 T CB 0.215 69.134 68.868 0.085 0.000 1.041 570 T HN 0.490 nan 8.240 nan 0.000 0.562 571 D N 0.939 121.405 120.400 0.110 0.000 2.692 571 D HA 0.251 4.891 4.640 0.000 0.000 0.303 571 D C -0.839 175.481 176.300 0.034 0.000 1.278 571 D CA -0.828 53.205 54.000 0.055 0.000 0.852 571 D CB 1.726 42.554 40.800 0.046 0.000 1.375 571 D HN 0.343 nan 8.370 nan 0.000 0.453 572 R N 0.633 121.116 120.500 -0.028 0.000 2.679 572 R HA 0.416 4.756 4.340 0.000 0.000 0.268 572 R C 0.050 176.341 176.300 -0.014 0.000 1.044 572 R CA -0.242 55.808 56.100 -0.084 0.000 1.105 572 R CB 0.155 30.181 30.300 -0.456 0.000 0.989 572 R HN 0.163 nan 8.270 nan 0.000 0.447 573 I N 2.085 122.649 120.570 -0.009 0.000 2.440 573 I HA 0.075 4.245 4.170 0.000 0.000 0.294 573 I C 0.270 176.391 176.117 0.006 0.000 0.995 573 I CA -0.186 61.114 61.300 -0.000 0.000 1.306 573 I CB 0.896 38.893 38.000 -0.005 0.000 1.407 573 I HN 0.612 nan 8.210 nan 0.000 0.501 574 Y N 2.008 122.343 120.300 0.059 0.000 2.430 574 Y HA 0.326 4.876 4.550 0.000 0.000 0.254 574 Y C 0.870 176.826 175.900 0.095 0.000 1.088 574 Y CA 0.040 58.206 58.100 0.111 0.000 1.267 574 Y CB 0.865 39.373 38.460 0.080 0.000 1.204 574 Y HN 0.577 nan 8.280 nan 0.000 0.515 575 S N -0.681 115.138 115.700 0.199 0.000 2.543 575 S HA 0.538 5.008 4.470 0.000 0.000 0.273 575 S C -1.203 173.490 174.600 0.155 0.000 1.152 575 S CA -0.397 57.904 58.200 0.168 0.000 0.910 575 S CB 1.614 64.923 63.200 0.183 0.000 1.105 575 S HN -0.016 nan 8.310 nan 0.000 0.465 576 T N 4.184 118.832 114.554 0.155 0.000 2.916 576 T HA 0.716 5.066 4.350 0.000 0.000 0.305 576 T C -1.491 173.324 174.700 0.193 0.000 1.119 576 T CA -0.495 61.710 62.100 0.175 0.000 1.008 576 T CB 0.834 69.797 68.868 0.159 0.000 1.129 576 T HN 0.610 nan 8.240 nan 0.000 0.480 577 I N 3.825 124.524 120.570 0.216 0.000 2.498 577 I HA 0.370 4.540 4.170 0.000 0.000 0.290 577 I C -1.362 174.933 176.117 0.296 0.000 1.032 577 I CA -1.131 60.309 61.300 0.233 0.000 1.073 577 I CB 1.997 40.114 38.000 0.196 0.000 1.251 577 I HN 0.628 nan 8.210 nan 0.000 0.426 578 Y N 6.006 126.412 120.300 0.177 0.000 2.425 578 Y HA 0.241 4.791 4.550 0.000 0.000 0.347 578 Y C -0.049 175.967 175.900 0.192 0.000 0.976 578 Y CA -1.168 57.045 58.100 0.189 0.000 1.190 578 Y CB 0.479 39.067 38.460 0.214 0.000 1.136 578 Y HN 0.430 nan 8.280 nan 0.000 0.517 579 D N 5.805 126.179 120.400 -0.042 0.000 2.517 579 D HA -0.000 4.640 4.640 0.000 0.000 0.220 579 D C 1.365 177.328 176.300 -0.562 0.000 1.158 579 D CA 0.075 53.920 54.000 -0.257 0.000 0.992 579 D CB -0.132 40.642 40.800 -0.044 0.000 1.058 579 D HN 0.835 nan 8.370 nan 0.000 0.516 580 H N 1.762 120.273 119.070 -0.932 0.000 2.387 580 H HA -0.131 4.425 4.556 0.000 0.000 0.299 580 H C 1.421 176.564 175.328 -0.308 0.000 1.090 580 H CA 1.098 56.645 56.048 -0.836 0.000 1.332 580 H CB -0.057 29.256 29.762 -0.748 0.000 1.386 580 H HN 0.490 nan 8.280 nan 0.000 0.516 581 E N 1.413 121.236 120.200 -0.629 0.000 2.058 581 E HA -0.161 4.189 4.350 0.000 0.000 0.194 581 E C 2.106 178.624 176.600 -0.138 0.000 0.997 581 E CA 0.950 57.172 56.400 -0.298 0.000 0.801 581 E CB 0.069 29.564 29.700 -0.341 0.000 0.746 581 E HN 0.421 nan 8.360 nan 0.000 0.450 582 R N -0.332 120.086 120.500 -0.138 0.000 2.312 582 R HA 0.060 4.400 4.340 0.000 0.000 0.205 582 R C -0.047 176.266 176.300 0.022 0.000 0.904 582 R CA 0.159 56.238 56.100 -0.034 0.000 1.052 582 R CB 0.374 30.671 30.300 -0.005 0.000 1.014 582 R HN -0.074 nan 8.270 nan 0.000 0.503 583 K N 1.261 121.669 120.400 0.013 0.000 3.393 583 K HA -0.188 4.132 4.320 0.000 0.000 0.272 583 K C -1.350 175.352 176.600 0.170 0.000 1.004 583 K CA 0.682 57.050 56.287 0.134 0.000 0.764 583 K CB -0.813 31.771 32.500 0.139 0.000 1.373 583 K HN 0.220 nan 8.250 nan 0.000 0.458 584 R N -0.549 120.059 120.500 0.180 0.000 2.764 584 R HA 0.660 5.000 4.340 0.000 0.000 0.270 584 R C -1.176 175.294 176.300 0.283 0.000 1.014 584 R CA -0.552 55.672 56.100 0.207 0.000 0.904 584 R CB 1.965 32.368 30.300 0.172 0.000 1.236 584 R HN 0.295 nan 8.270 nan 0.000 0.466 585 C N 2.183 121.664 119.300 0.301 0.000 2.408 585 C HA 0.694 5.154 4.460 0.000 0.000 0.321 585 C C -0.804 174.407 174.990 0.368 0.000 1.245 585 C CA -0.518 58.702 59.018 0.337 0.000 1.523 585 C CB -0.067 27.830 27.740 0.262 0.000 2.178 585 C HN 0.667 nan 8.230 nan 0.000 0.488 586 I N 5.321 126.059 120.570 0.281 0.000 2.437 586 I HA 0.600 4.771 4.170 0.000 0.000 0.298 586 I C 0.387 176.673 176.117 0.282 0.000 0.984 586 I CA 0.637 62.065 61.300 0.212 0.000 1.214 586 I CB 2.076 40.165 38.000 0.149 0.000 1.365 586 I HN 0.840 nan 8.210 nan 0.000 0.469 587 S N 3.967 119.855 115.700 0.313 0.000 2.541 587 S HA 0.943 5.413 4.470 0.000 0.000 0.280 587 S C -0.915 173.826 174.600 0.234 0.000 1.112 587 S CA -0.825 57.577 58.200 0.337 0.000 0.925 587 S CB 1.885 65.442 63.200 0.596 0.000 1.067 587 S HN 0.822 nan 8.310 nan 0.000 0.479 588 A N 1.460 124.356 122.820 0.126 0.000 2.330 588 A HA 0.877 5.197 4.320 0.000 0.000 0.313 588 A C -0.055 177.515 177.584 -0.024 0.000 1.124 588 A CA -0.656 51.423 52.037 0.070 0.000 0.774 588 A CB 1.598 20.660 19.000 0.104 0.000 1.198 588 A HN 1.097 nan 8.150 nan 0.000 0.465 592 T N -0.997 113.601 114.554 0.073 0.000 7.058 592 T HA -0.167 4.183 4.350 0.000 0.000 0.289 592 T C 0.375 175.155 174.700 0.133 0.000 2.142 592 T CA 1.827 63.983 62.100 0.092 0.000 3.531 592 T CB -1.735 67.185 68.868 0.087 0.000 1.423 592 T HN 0.890 nan 8.240 nan 0.000 1.040 593 T N -0.364 114.276 114.554 0.143 0.000 2.923 593 T HA 0.807 5.157 4.350 0.000 0.000 0.281 593 T C -0.126 174.680 174.700 0.176 0.000 0.995 593 T CA -0.919 61.268 62.100 0.145 0.000 0.985 593 T CB 1.734 70.673 68.868 0.118 0.000 1.114 593 T HN 0.355 nan 8.240 nan 0.000 0.548 594 I N 0.629 121.247 120.570 0.081 0.000 2.498 594 I HA 0.501 4.671 4.170 0.000 0.000 0.290 594 I C 0.059 176.122 176.117 -0.090 0.000 1.032 594 I CA -0.990 60.331 61.300 0.034 0.000 1.073 594 I CB 2.178 40.101 38.000 -0.129 0.000 1.251 594 I HN 0.533 nan 8.210 nan 0.000 0.426 595 R N 5.938 126.411 120.500 -0.045 0.000 2.599 595 R HA 0.650 4.990 4.340 0.000 0.000 0.295 595 R C -1.243 174.798 176.300 -0.431 0.000 0.963 595 R CA -0.974 54.895 56.100 -0.384 0.000 0.883 595 R CB 2.504 32.398 30.300 -0.677 0.000 1.171 595 R HN 0.391 nan 8.270 nan 0.000 0.450 596 I N 2.492 122.710 120.570 -0.587 0.000 2.339 596 I HA 0.325 4.495 4.170 0.000 0.000 0.290 596 I C -0.746 175.096 176.117 -0.458 0.000 0.994 596 I CA -0.928 60.124 61.300 -0.412 0.000 1.191 596 I CB 0.860 38.592 38.000 -0.448 0.000 1.343 596 I HN 0.507 nan 8.210 nan 0.000 0.458 597 W N 3.834 125.067 121.300 -0.112 0.000 2.632 597 W HA 0.364 5.024 4.660 0.000 0.000 0.328 597 W C 0.152 176.612 176.519 -0.099 0.000 1.044 597 W CA -0.648 56.624 57.345 -0.123 0.000 1.225 597 W CB 0.784 30.186 29.460 -0.097 0.000 1.396 597 W HN 0.353 nan 8.180 nan 0.000 0.499 598 D N 2.911 123.357 120.400 0.077 0.000 2.325 598 D HA 0.123 4.763 4.640 0.000 0.000 0.251 598 D C 0.289 176.569 176.300 -0.033 0.000 1.196 598 D CA 0.042 54.047 54.000 0.008 0.000 0.866 598 D CB 1.008 41.770 40.800 -0.063 0.000 1.101 598 D HN 0.494 nan 8.370 nan 0.000 0.476 599 L N 3.406 124.649 121.223 0.034 0.000 2.715 599 L HA 0.127 4.468 4.340 0.000 0.000 0.238 599 L C 0.945 177.847 176.870 0.053 0.000 1.212 599 L CA 0.076 54.926 54.840 0.017 0.000 1.017 599 L CB -0.154 42.005 42.059 0.167 0.000 1.269 599 L HN 0.266 nan 8.230 nan 0.000 0.452 606 G N 0.669 108.761 108.800 -1.181 0.000 2.180 606 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 606 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 606 G C -0.266 174.468 174.900 -0.276 0.000 0.989 606 G CA 1.237 45.753 45.100 -0.973 0.000 0.692 606 G HN 0.769 nan 8.290 nan 0.000 0.526 607 E N -0.330 119.774 120.200 -0.161 0.000 2.318 607 E HA 0.721 5.071 4.350 0.000 0.000 0.265 607 E C 0.647 177.257 176.600 0.017 0.000 1.069 607 E CA -1.184 55.197 56.400 -0.031 0.000 0.893 607 E CB 0.982 30.638 29.700 -0.073 0.000 1.076 607 E HN 0.355 nan 8.360 nan 0.000 0.414 627 T N 3.464 117.919 114.554 -0.166 0.000 2.809 627 T HA 0.648 4.998 4.350 0.000 0.000 0.284 627 T C -0.855 173.713 174.700 -0.220 0.000 0.992 627 T CA -0.625 61.331 62.100 -0.239 0.000 0.957 627 T CB 0.408 69.155 68.868 -0.201 0.000 0.942 627 T HN 0.376 nan 8.240 nan 0.000 0.439 628 L N 3.417 124.453 121.223 -0.311 0.000 2.282 628 L HA 0.591 4.931 4.340 0.000 0.000 0.288 628 L C 0.005 176.760 176.870 -0.192 0.000 1.033 628 L CA -0.843 53.748 54.840 -0.415 0.000 0.807 628 L CB 1.344 42.821 42.059 -0.971 0.000 1.209 628 L HN 0.460 nan 8.230 nan 0.000 0.423 629 Q N 2.202 121.976 119.800 -0.044 0.000 2.363 629 Q HA 0.560 4.900 4.340 0.000 0.000 0.265 629 Q C -0.052 176.038 176.000 0.150 0.000 1.032 629 Q CA -0.227 55.611 55.803 0.059 0.000 0.746 629 Q CB 1.702 30.460 28.738 0.034 0.000 1.237 629 Q HN 0.724 nan 8.270 nan 0.000 0.475 630 G N 3.302 112.193 108.800 0.152 0.000 5.284 630 G HA2 0.208 4.168 3.960 0.000 0.000 0.236 630 G HA3 0.208 4.168 3.960 0.000 0.000 0.236 630 G C -0.885 173.792 174.900 -0.371 0.000 0.870 630 G CA -0.232 44.865 45.100 -0.006 0.000 0.724 630 G HN 0.555 nan 8.290 nan 0.000 0.336 631 H N -0.295 118.849 119.070 0.124 0.000 3.046 631 H HA 0.334 4.890 4.556 0.000 0.000 0.363 631 H C 0.141 175.510 175.328 0.069 0.000 1.203 631 H CA 0.193 56.291 56.048 0.083 0.000 1.169 631 H CB 2.005 31.817 29.762 0.083 0.000 1.851 631 H HN 0.140 nan 8.280 nan 0.000 0.546 632 T N -1.223 113.441 114.554 0.183 0.000 3.092 632 T HA 0.637 4.987 4.350 0.000 0.000 0.258 632 T C 0.594 175.352 174.700 0.096 0.000 1.031 632 T CA 0.179 62.350 62.100 0.118 0.000 0.925 632 T CB 0.243 69.171 68.868 0.100 0.000 1.036 632 T HN 0.605 nan 8.240 nan 0.000 0.544 633 A N 1.141 124.020 122.820 0.097 0.000 2.552 633 A HA 0.715 5.035 4.320 0.000 0.000 0.288 633 A C -0.591 176.996 177.584 0.005 0.000 1.193 633 A CA -1.017 51.046 52.037 0.043 0.000 0.713 633 A CB 0.611 19.631 19.000 0.034 0.000 1.305 633 A HN 0.392 nan 8.150 nan 0.000 0.424 634 L N 1.444 122.637 121.223 -0.050 0.000 2.667 634 L HA 0.213 4.553 4.340 0.000 0.000 0.278 634 L C -0.858 175.927 176.870 -0.142 0.000 1.217 634 L CA 0.672 55.440 54.840 -0.120 0.000 0.935 634 L CB -0.150 41.767 42.059 -0.235 0.000 1.193 634 L HN 0.370 nan 8.230 nan 0.000 0.493 635 V N 6.842 126.684 119.914 -0.119 0.000 2.334 635 V HA 0.311 4.431 4.120 0.000 0.000 0.267 635 V C 1.194 177.248 176.094 -0.066 0.000 1.040 635 V CA 0.232 62.443 62.300 -0.149 0.000 0.866 635 V CB 0.756 32.504 31.823 -0.126 0.000 1.019 635 V HN 1.001 nan 8.190 nan 0.000 0.468 636 G N 5.043 113.811 108.800 -0.054 0.000 3.062 636 G HA2 0.320 4.280 3.960 0.000 0.000 0.228 636 G HA3 0.320 4.280 3.960 0.000 0.000 0.228 636 G C 0.207 175.190 174.900 0.137 0.000 1.094 636 G CA -0.044 45.082 45.100 0.043 0.000 0.782 636 G HN 0.501 nan 8.290 nan 0.000 0.541 637 L N 1.100 122.418 121.223 0.158 0.000 2.362 637 L HA 0.660 5.000 4.340 0.000 0.000 0.275 637 L C -0.913 176.163 176.870 0.343 0.000 0.998 637 L CA -0.673 54.314 54.840 0.245 0.000 0.820 637 L CB 2.300 44.570 42.059 0.353 0.000 1.270 637 L HN -0.113 nan 8.230 nan 0.000 0.415 638 L N 3.631 125.006 121.223 0.252 0.000 2.422 638 L HA 0.695 5.035 4.340 0.000 0.000 0.264 638 L C -0.818 176.169 176.870 0.195 0.000 0.984 638 L CA -0.842 54.174 54.840 0.295 0.000 0.819 638 L CB 2.474 44.668 42.059 0.225 0.000 1.330 638 L HN 0.550 nan 8.230 nan 0.000 0.410 639 R N 3.087 123.762 120.500 0.292 0.000 2.548 639 R HA 0.490 4.830 4.340 0.000 0.000 0.280 639 R C -1.526 174.904 176.300 0.216 0.000 1.061 639 R CA -0.578 55.620 56.100 0.163 0.000 0.915 639 R CB 2.632 32.994 30.300 0.103 0.000 1.210 639 R HN 0.538 nan 8.270 nan 0.000 0.442 640 L N 2.430 123.737 121.223 0.139 0.000 2.277 640 L HA 0.342 4.682 4.340 0.000 0.000 0.284 640 L C 0.258 177.183 176.870 0.092 0.000 1.028 640 L CA -0.202 54.721 54.840 0.138 0.000 0.835 640 L CB 1.429 43.548 42.059 0.100 0.000 1.215 640 L HN 0.679 nan 8.230 nan 0.000 0.425 641 S N 1.862 117.645 115.700 0.138 0.000 2.669 641 S HA 0.049 4.519 4.470 0.000 0.000 0.270 641 S C 0.886 175.500 174.600 0.023 0.000 1.225 641 S CA -0.201 58.057 58.200 0.097 0.000 0.991 641 S CB 1.566 64.897 63.200 0.218 0.000 0.987 641 S HN 0.797 nan 8.310 nan 0.000 0.552 642 D N 0.457 120.845 120.400 -0.019 0.000 2.221 642 D HA -0.087 4.553 4.640 0.000 0.000 0.204 642 D C 1.654 177.872 176.300 -0.137 0.000 0.982 642 D CA 1.475 55.435 54.000 -0.066 0.000 0.857 642 D CB 0.107 40.874 40.800 -0.055 0.000 0.934 642 D HN 0.595 nan 8.370 nan 0.000 0.475 643 K N -2.089 118.168 120.400 -0.239 0.000 2.425 643 K HA 0.199 4.519 4.320 0.000 0.000 0.201 643 K C -0.512 175.786 176.600 -0.504 0.000 1.128 643 K CA -0.129 55.871 56.287 -0.478 0.000 1.000 643 K CB 0.589 32.623 32.500 -0.776 0.000 0.961 643 K HN 0.025 nan 8.250 nan 0.000 0.555 644 F N 0.304 120.287 119.950 0.056 0.000 2.593 644 F HA 0.402 4.929 4.527 0.000 0.000 0.320 644 F C -0.856 175.014 175.800 0.117 0.000 1.060 644 F CA -1.540 56.503 58.000 0.072 0.000 0.940 644 F CB 1.501 40.575 39.000 0.124 0.000 1.268 644 F HN -0.311 nan 8.300 nan 0.000 0.475 645 L N 3.042 124.506 121.223 0.402 0.000 2.318 645 L HA 0.654 4.994 4.340 0.000 0.000 0.277 645 L C -1.226 175.908 176.870 0.439 0.000 1.008 645 L CA -0.580 54.499 54.840 0.399 0.000 0.846 645 L CB 0.994 43.322 42.059 0.448 0.000 1.220 645 L HN 0.355 nan 8.230 nan 0.000 0.423 646 V N 3.965 124.109 119.914 0.384 0.000 2.427 646 V HA 0.801 4.921 4.120 0.000 0.000 0.286 646 V C 0.099 176.417 176.094 0.374 0.000 1.034 646 V CA -0.233 62.239 62.300 0.286 0.000 0.893 646 V CB 1.556 33.538 31.823 0.266 0.000 0.982 646 V HN 0.906 nan 8.190 nan 0.000 0.452 647 S N 2.958 118.813 115.700 0.259 0.000 2.569 647 S HA 0.964 5.434 4.470 0.000 0.000 0.280 647 S C -0.675 173.979 174.600 0.089 0.000 1.111 647 S CA -0.449 57.932 58.200 0.302 0.000 0.887 647 S CB 2.286 65.773 63.200 0.479 0.000 1.095 647 S HN 1.412 nan 8.310 nan 0.000 0.476 648 A N 0.743 123.575 122.820 0.021 0.000 2.475 648 A HA 0.989 5.309 4.320 0.000 0.000 0.301 648 A C -0.364 177.085 177.584 -0.225 0.000 1.059 648 A CA -0.546 51.438 52.037 -0.088 0.000 0.710 648 A CB 1.360 20.368 19.000 0.014 0.000 1.288 648 A HN 1.828 nan 8.150 nan 0.000 0.408 649 A N 0.131 122.797 122.820 -0.257 0.000 2.435 649 A HA 0.791 5.111 4.320 0.000 0.000 0.296 649 A C 1.039 178.572 177.584 -0.085 0.000 1.147 649 A CA 0.030 51.941 52.037 -0.211 0.000 0.775 649 A CB 0.684 19.534 19.000 -0.250 0.000 1.340 649 A HN 2.239 nan 8.150 nan 0.000 0.427 650 A N -0.054 122.726 122.820 -0.066 0.000 2.131 650 A HA -0.106 4.214 4.320 0.000 0.000 0.220 650 A C 1.096 178.687 177.584 0.012 0.000 1.158 650 A CA 2.205 54.224 52.037 -0.030 0.000 0.665 650 A CB -0.765 18.208 19.000 -0.045 0.000 0.795 650 A HN 0.872 nan 8.150 nan 0.000 0.460 651 D N -2.517 117.902 120.400 0.032 0.000 2.340 651 D HA 0.299 4.939 4.640 0.000 0.000 0.220 651 D C 1.104 177.473 176.300 0.116 0.000 1.039 651 D CA 0.738 54.799 54.000 0.101 0.000 0.866 651 D CB -0.592 40.301 40.800 0.156 0.000 0.913 651 D HN 0.706 nan 8.370 nan 0.000 0.523 652 G N 0.044 108.835 108.800 -0.015 0.000 2.141 652 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 652 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 652 G C 0.252 174.922 174.900 -0.383 0.000 0.982 652 G CA 0.310 45.364 45.100 -0.076 0.000 0.662 652 G HN 0.829 nan 8.290 nan 0.000 0.527 653 S N -0.442 114.971 115.700 -0.479 0.000 2.578 653 S HA 0.834 5.304 4.470 0.000 0.000 0.283 653 S C -0.105 174.434 174.600 -0.101 0.000 1.195 653 S CA -0.792 57.083 58.200 -0.542 0.000 1.050 653 S CB 2.348 65.327 63.200 -0.368 0.000 1.012 653 S HN 0.603 nan 8.310 nan 0.000 0.511 654 I N 1.918 122.444 120.570 -0.073 0.000 2.498 654 I HA 0.517 4.687 4.170 0.000 0.000 0.290 654 I C 0.001 176.087 176.117 -0.051 0.000 1.032 654 I CA -0.740 60.540 61.300 -0.034 0.000 1.073 654 I CB 2.083 40.019 38.000 -0.106 0.000 1.251 654 I HN 0.558 nan 8.210 nan 0.000 0.426 655 R N 3.221 123.676 120.500 -0.075 0.000 2.686 655 R HA 0.665 5.005 4.340 0.000 0.000 0.286 655 R C -0.444 175.390 176.300 -0.777 0.000 0.969 655 R CA -0.901 54.915 56.100 -0.473 0.000 0.898 655 R CB 2.517 32.433 30.300 -0.640 0.000 1.183 655 R HN 0.811 nan 8.270 nan 0.000 0.456 656 G N 1.876 109.782 108.800 -1.489 0.000 2.417 656 G HA2 0.541 4.501 3.960 0.000 0.000 0.320 656 G HA3 0.541 4.501 3.960 0.000 0.000 0.320 656 G C -1.491 172.658 174.900 -1.251 0.000 1.204 656 G CA -0.439 43.520 45.100 -1.900 0.000 0.923 656 G HN 0.425 nan 8.290 nan 0.000 0.466 657 W N 0.628 121.717 121.300 -0.352 0.000 2.781 657 W HA 0.450 5.110 4.660 0.000 0.000 0.345 657 W C -0.233 176.289 176.519 0.006 0.000 1.085 657 W CA -1.001 56.272 57.345 -0.120 0.000 1.198 657 W CB 1.394 30.878 29.460 0.041 0.000 1.423 657 W HN 0.576 nan 8.180 nan 0.000 0.532 658 D N 0.803 121.304 120.400 0.169 0.000 2.458 658 D HA 0.261 4.902 4.640 0.000 0.000 0.243 658 D C 1.107 177.316 176.300 -0.151 0.000 1.146 658 D CA 0.446 54.466 54.000 0.032 0.000 0.877 658 D CB 1.484 42.244 40.800 -0.066 0.000 1.176 658 D HN 0.491 nan 8.370 nan 0.000 0.461 659 A N 4.172 126.910 122.820 -0.135 0.000 2.216 659 A HA -0.138 4.182 4.320 0.000 0.000 0.214 659 A C 1.775 179.092 177.584 -0.445 0.000 1.160 659 A CA 0.748 52.666 52.037 -0.197 0.000 0.725 659 A CB -0.358 18.595 19.000 -0.077 0.000 0.784 659 A HN 0.709 nan 8.150 nan 0.000 0.472 660 N N -0.348 118.057 118.700 -0.492 0.000 2.564 660 N HA -0.075 4.665 4.740 0.000 0.000 0.202 660 N C 0.365 175.570 175.510 -0.509 0.000 1.052 660 N CA 1.416 54.216 53.050 -0.417 0.000 0.872 660 N CB 0.378 38.746 38.487 -0.198 0.000 1.303 660 N HN 0.495 nan 8.380 nan 0.000 0.440 661 D N -1.461 118.651 120.400 -0.479 0.000 2.469 661 D HA 0.041 4.681 4.640 0.000 0.000 0.213 661 D C -0.233 175.915 176.300 -0.253 0.000 1.135 661 D CA -0.329 53.507 54.000 -0.274 0.000 0.834 661 D CB -0.686 40.037 40.800 -0.130 0.000 1.009 661 D HN 0.180 nan 8.370 nan 0.000 0.507 662 Y N 0.459 120.732 120.300 -0.046 0.000 4.236 662 Y HA -0.304 4.246 4.550 0.000 0.000 0.220 662 Y C 0.462 176.425 175.900 0.104 0.000 1.115 662 Y CA 0.488 58.599 58.100 0.018 0.000 1.811 662 Y CB -2.864 35.499 38.460 -0.161 0.000 1.581 662 Y HN 0.165 nan 8.280 nan 0.000 0.643 663 S N 0.009 115.761 115.700 0.087 0.000 2.579 663 S HA 0.450 4.920 4.470 0.000 0.000 0.275 663 S C 0.383 175.030 174.600 0.079 0.000 1.345 663 S CA -1.013 57.230 58.200 0.072 0.000 1.031 663 S CB 1.062 64.261 63.200 -0.002 0.000 0.892 663 S HN 0.362 nan 8.310 nan 0.000 0.529 664 R N 1.290 121.788 120.500 -0.003 0.000 2.522 664 R HA 0.168 4.508 4.340 0.000 0.000 0.284 664 R C 0.823 176.989 176.300 -0.224 0.000 1.032 664 R CA -0.123 55.842 56.100 -0.225 0.000 1.049 664 R CB 0.344 30.480 30.300 -0.272 0.000 0.956 664 R HN 0.565 nan 8.270 nan 0.000 0.422 665 K N 2.413 122.592 120.400 -0.370 0.000 2.403 665 K HA 0.182 4.503 4.320 0.000 0.000 0.199 665 K C -0.164 176.289 176.600 -0.246 0.000 1.199 665 K CA 0.723 56.861 56.287 -0.249 0.000 0.924 665 K CB 0.567 32.966 32.500 -0.169 0.000 1.137 665 K HN 0.496 nan 8.250 nan 0.000 0.510 666 F N -0.948 118.732 119.950 -0.450 0.000 2.770 666 F HA 0.545 5.072 4.527 0.000 0.000 0.313 666 F C -1.401 174.014 175.800 -0.642 0.000 1.154 666 F CA -1.693 55.988 58.000 -0.532 0.000 0.923 666 F CB 0.925 39.620 39.000 -0.508 0.000 1.301 666 F HN -0.126 nan 8.300 nan 0.000 0.449 667 S N 0.264 115.724 115.700 -0.400 0.000 2.535 667 S HA 0.824 5.294 4.470 0.000 0.000 0.272 667 S C -2.203 171.983 174.600 -0.690 0.000 1.149 667 S CA -0.701 57.245 58.200 -0.423 0.000 0.888 667 S CB 1.489 64.454 63.200 -0.390 0.000 1.110 667 S HN 0.893 nan 8.310 nan 0.000 0.463 668 Y N -0.069 120.139 120.300 -0.152 0.000 2.609 668 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 668 Y C -0.169 175.710 175.900 -0.034 0.000 1.058 668 Y CA -0.799 57.198 58.100 -0.173 0.000 1.055 668 Y CB 2.195 40.355 38.460 -0.500 0.000 1.292 668 Y HN 0.975 nan 8.280 nan 0.000 0.476 669 H N -0.442 118.736 119.070 0.180 0.000 2.877 669 H HA 0.363 4.919 4.556 0.000 0.000 0.347 669 H C -1.466 174.020 175.328 0.262 0.000 1.042 669 H CA -0.899 55.259 56.048 0.183 0.000 1.276 669 H CB 0.821 30.639 29.762 0.094 0.000 1.681 669 H HN 0.633 nan 8.280 nan 0.000 0.521 670 H N 2.982 122.209 119.070 0.261 0.000 3.082 670 H HA 0.012 4.568 4.556 0.000 0.000 0.275 670 H C 1.159 176.614 175.328 0.211 0.000 1.032 670 H CA 0.573 56.750 56.048 0.214 0.000 1.477 670 H CB 0.800 30.657 29.762 0.159 0.000 1.520 670 H HN 0.754 nan 8.280 nan 0.000 0.521 671 T N 2.252 116.912 114.554 0.176 0.000 2.795 671 T HA -0.236 4.114 4.350 0.000 0.000 0.266 671 T C 1.619 176.378 174.700 0.098 0.000 1.056 671 T CA 1.854 64.018 62.100 0.107 0.000 1.141 671 T CB -0.126 68.772 68.868 0.050 0.000 0.840 671 T HN 0.718 nan 8.240 nan 0.000 0.493 672 N N 1.416 120.192 118.700 0.126 0.000 2.280 672 N HA 0.070 4.810 4.740 0.000 0.000 0.192 672 N C 0.738 176.323 175.510 0.124 0.000 1.109 672 N CA 0.058 53.170 53.050 0.104 0.000 0.855 672 N CB -0.642 37.900 38.487 0.092 0.000 0.974 672 N HN 0.469 nan 8.380 nan 0.000 0.482 673 L N -0.245 121.085 121.223 0.179 0.000 4.232 673 L HA -0.244 4.096 4.340 0.000 0.000 0.415 673 L C -0.206 176.762 176.870 0.163 0.000 1.168 673 L CA 0.634 55.591 54.840 0.195 0.000 0.966 673 L CB -2.849 39.281 42.059 0.117 0.000 2.052 673 L HN 0.375 nan 8.230 nan 0.000 0.887 674 S N -0.718 115.075 115.700 0.155 0.000 2.617 674 S HA 0.757 5.227 4.470 0.000 0.000 0.269 674 S C 0.632 175.279 174.600 0.078 0.000 1.292 674 S CA -0.324 57.942 58.200 0.110 0.000 1.010 674 S CB 2.000 65.265 63.200 0.108 0.000 0.944 674 S HN 0.485 nan 8.310 nan 0.000 0.536 675 A N 1.963 124.815 122.820 0.054 0.000 2.498 675 A HA 0.408 4.728 4.320 0.000 0.000 0.239 675 A C 0.355 177.929 177.584 -0.017 0.000 1.068 675 A CA -0.515 51.534 52.037 0.020 0.000 0.766 675 A CB -0.388 18.632 19.000 0.033 0.000 1.003 675 A HN 0.731 nan 8.150 nan 0.000 0.497 676 I N 3.153 123.687 120.570 -0.060 0.000 2.436 676 I HA 0.073 4.243 4.170 0.000 0.000 0.289 676 I C 1.236 177.385 176.117 0.054 0.000 1.083 676 I CA 0.550 61.800 61.300 -0.084 0.000 1.372 676 I CB 0.121 38.069 38.000 -0.088 0.000 1.408 676 I HN 0.739 nan 8.210 nan 0.000 0.516 677 T N 3.545 118.154 114.554 0.091 0.000 3.044 677 T HA 0.010 4.360 4.350 0.000 0.000 0.255 677 T C 0.868 175.693 174.700 0.209 0.000 1.073 677 T CA 0.778 62.978 62.100 0.166 0.000 1.125 677 T CB 0.240 69.212 68.868 0.174 0.000 0.908 677 T HN 0.705 nan 8.240 nan 0.000 0.480 678 T N 0.797 115.488 114.554 0.227 0.000 2.886 678 T HA 0.541 4.891 4.350 0.000 0.000 0.330 678 T C -2.275 172.650 174.700 0.375 0.000 1.488 678 T CA -0.892 61.361 62.100 0.256 0.000 1.054 678 T CB 1.097 70.114 68.868 0.249 0.000 1.348 678 T HN 0.187 nan 8.240 nan 0.000 0.489 679 F N 2.158 122.260 119.950 0.254 0.000 2.719 679 F HA 0.835 5.362 4.527 0.000 0.000 0.309 679 F C -2.679 173.348 175.800 0.379 0.000 1.138 679 F CA -1.266 56.906 58.000 0.286 0.000 0.943 679 F CB 1.038 40.164 39.000 0.210 0.000 1.304 679 F HN 0.676 nan 8.300 nan 0.000 0.445 680 Y N 2.137 122.725 120.300 0.480 0.000 2.504 680 Y HA 0.743 5.293 4.550 0.000 0.000 0.344 680 Y C -1.421 174.823 175.900 0.573 0.000 1.023 680 Y CA -0.933 57.362 58.100 0.325 0.000 1.020 680 Y CB 2.205 40.819 38.460 0.257 0.000 1.282 680 Y HN 0.794 nan 8.280 nan 0.000 0.454 681 V N 1.233 121.079 119.914 -0.113 0.000 3.141 681 V HA 0.960 5.080 4.120 0.000 0.000 0.312 681 V C -0.664 175.428 176.094 -0.004 0.000 1.157 681 V CA -0.601 61.805 62.300 0.177 0.000 1.041 681 V CB 1.339 33.350 31.823 0.313 0.000 1.071 681 V HN 0.866 nan 8.190 nan 0.000 0.441 682 S N -1.418 114.424 115.700 0.238 0.000 2.638 682 S HA 0.447 4.918 4.470 0.000 0.000 0.274 682 S C -0.161 174.593 174.600 0.256 0.000 1.157 682 S CA -0.480 57.824 58.200 0.174 0.000 0.826 682 S CB 1.979 65.306 63.200 0.212 0.000 1.139 682 S HN 0.672 nan 8.310 nan 0.000 0.474 683 D N 0.781 121.290 120.400 0.182 0.000 2.350 683 D HA 0.008 4.648 4.640 0.000 0.000 0.216 683 D C 0.583 177.035 176.300 0.255 0.000 0.968 683 D CA 0.836 54.956 54.000 0.200 0.000 0.894 683 D CB -0.200 40.599 40.800 -0.002 0.000 0.909 683 D HN 0.460 nan 8.370 nan 0.000 0.520 684 N N -0.432 118.377 118.700 0.181 0.000 2.332 684 N HA 0.177 4.917 4.740 0.000 0.000 0.190 684 N C 0.399 176.005 175.510 0.160 0.000 1.117 684 N CA 0.100 53.254 53.050 0.174 0.000 0.883 684 N CB 1.917 40.440 38.487 0.060 0.000 1.089 684 N HN 0.168 nan 8.380 nan 0.000 0.480 685 I N 0.776 121.402 120.570 0.093 0.000 2.769 685 I HA 0.316 4.486 4.170 0.000 0.000 0.298 685 I C -1.580 174.598 176.117 0.101 0.000 1.128 685 I CA -1.029 60.259 61.300 -0.020 0.000 1.031 685 I CB 3.117 40.839 38.000 -0.463 0.000 1.235 685 I HN -0.225 nan 8.210 nan 0.000 0.423 686 L N 6.588 127.818 121.223 0.012 0.000 2.381 686 L HA 0.730 5.070 4.340 0.000 0.000 0.274 686 L C -1.502 175.445 176.870 0.128 0.000 0.988 686 L CA -0.400 54.513 54.840 0.123 0.000 0.824 686 L CB 1.841 43.851 42.059 -0.082 0.000 1.263 686 L HN 0.296 nan 8.230 nan 0.000 0.410 687 V N 3.805 123.881 119.914 0.270 0.000 2.540 687 V HA 0.844 4.965 4.120 0.000 0.000 0.302 687 V C -0.352 175.923 176.094 0.302 0.000 1.035 687 V CA -0.177 62.200 62.300 0.128 0.000 0.873 687 V CB 1.868 33.760 31.823 0.115 0.000 0.992 687 V HN 0.951 nan 8.190 nan 0.000 0.428 688 S N 2.444 118.258 115.700 0.189 0.000 2.569 688 S HA 0.973 5.443 4.470 0.000 0.000 0.280 688 S C -0.387 174.425 174.600 0.354 0.000 1.111 688 S CA -0.462 57.955 58.200 0.361 0.000 0.887 688 S CB 2.299 65.770 63.200 0.451 0.000 1.095 688 S HN 1.296 nan 8.310 nan 0.000 0.476 689 G N 0.355 109.377 108.800 0.370 0.000 2.731 689 G HA2 0.679 4.639 3.960 0.000 0.000 0.298 689 G HA3 0.679 4.639 3.960 0.000 0.000 0.298 689 G C -0.815 174.206 174.900 0.200 0.000 1.424 689 G CA -0.306 45.032 45.100 0.397 0.000 1.029 689 G HN 1.407 nan 8.290 nan 0.000 0.518 690 S N 0.035 115.871 115.700 0.227 0.000 2.794 690 S HA 0.662 5.132 4.470 0.000 0.000 0.299 690 S C -0.440 174.221 174.600 0.102 0.000 1.179 690 S CA -0.841 57.423 58.200 0.108 0.000 0.838 690 S CB 1.598 64.847 63.200 0.082 0.000 1.206 690 S HN 0.828 nan 8.310 nan 0.000 0.523 691 E N 0.624 120.860 120.200 0.060 0.000 2.493 691 E HA 0.060 4.410 4.350 0.000 0.000 0.255 691 E C -0.221 176.415 176.600 0.059 0.000 0.999 691 E CA 0.731 57.146 56.400 0.025 0.000 0.934 691 E CB -0.687 29.036 29.700 0.037 0.000 0.940 691 E HN 0.675 nan 8.360 nan 0.000 0.473 692 N N 2.749 121.463 118.700 0.024 0.000 2.741 692 N HA -0.244 4.496 4.740 0.000 0.000 0.251 692 N C -1.062 174.485 175.510 0.063 0.000 1.112 692 N CA 0.680 53.749 53.050 0.032 0.000 0.750 692 N CB -0.454 38.052 38.487 0.032 0.000 1.119 692 N HN 0.601 nan 8.380 nan 0.000 0.561 693 Q N -0.382 119.485 119.800 0.111 0.000 2.340 693 Q HA 0.565 4.905 4.340 0.000 0.000 0.276 693 Q C -1.782 174.366 176.000 0.246 0.000 1.048 693 Q CA -0.574 55.306 55.803 0.129 0.000 0.832 693 Q CB 2.135 30.934 28.738 0.103 0.000 1.373 693 Q HN 0.199 nan 8.270 nan 0.000 0.409 694 F N 2.488 122.436 119.950 -0.002 0.000 2.831 694 F HA 0.443 4.970 4.527 0.000 0.000 0.346 694 F C -1.612 174.156 175.800 -0.053 0.000 1.224 694 F CA -0.311 57.704 58.000 0.026 0.000 1.048 694 F CB 1.094 40.100 39.000 0.010 0.000 1.339 694 F HN 0.493 nan 8.300 nan 0.000 0.514 695 N N 5.934 124.341 118.700 -0.489 0.000 2.272 695 N HA 0.721 5.461 4.740 0.000 0.000 0.305 695 N C -1.494 173.566 175.510 -0.749 0.000 1.103 695 N CA -0.723 51.946 53.050 -0.634 0.000 0.791 695 N CB 2.597 40.622 38.487 -0.771 0.000 1.356 695 N HN 0.369 nan 8.380 nan 0.000 0.486 696 I N 2.260 122.419 120.570 -0.684 0.000 2.410 696 I HA 0.333 4.503 4.170 0.000 0.000 0.286 696 I C -1.174 174.620 176.117 -0.538 0.000 1.009 696 I CA -0.672 60.367 61.300 -0.435 0.000 1.111 696 I CB 0.643 38.592 38.000 -0.086 0.000 1.262 696 I HN 0.412 nan 8.210 nan 0.000 0.443 697 Y N 4.012 124.137 120.300 -0.292 0.000 2.409 697 Y HA 0.328 4.878 4.550 0.000 0.000 0.339 697 Y C 0.505 176.242 175.900 -0.271 0.000 1.033 697 Y CA -0.892 56.979 58.100 -0.381 0.000 1.094 697 Y CB 1.115 39.123 38.460 -0.754 0.000 1.210 697 Y HN 0.461 nan 8.280 nan 0.000 0.456 698 N N 2.914 121.548 118.700 -0.110 0.000 2.415 698 N HA 0.035 4.775 4.740 0.000 0.000 0.246 698 N C 0.168 175.565 175.510 -0.188 0.000 1.078 698 N CA -0.021 52.900 53.050 -0.214 0.000 0.942 698 N CB 0.815 38.995 38.487 -0.513 0.000 1.140 698 N HN 0.669 nan 8.380 nan 0.000 0.501 699 L N 4.090 125.244 121.223 -0.116 0.000 2.456 699 L HA 0.028 4.368 4.340 0.000 0.000 0.224 699 L C 2.077 178.925 176.870 -0.037 0.000 1.148 699 L CA 1.025 55.777 54.840 -0.147 0.000 0.825 699 L CB -0.429 41.590 42.059 -0.067 0.000 0.937 699 L HN 0.537 nan 8.230 nan 0.000 0.450 700 R N -1.336 119.126 120.500 -0.064 0.000 2.064 700 R HA 0.006 4.346 4.340 0.000 0.000 0.221 700 R C 2.253 178.509 176.300 -0.073 0.000 1.136 700 R CA 1.278 57.359 56.100 -0.032 0.000 0.980 700 R CB -0.335 29.943 30.300 -0.038 0.000 0.876 700 R HN 0.434 nan 8.270 nan 0.000 0.437 701 S N -0.854 114.749 115.700 -0.161 0.000 2.470 701 S HA 0.123 4.593 4.470 0.000 0.000 0.225 701 S C 1.608 176.161 174.600 -0.079 0.000 1.006 701 S CA 0.516 58.644 58.200 -0.120 0.000 0.934 701 S CB 0.626 63.726 63.200 -0.167 0.000 0.778 701 S HN 0.541 nan 8.310 nan 0.000 0.517 702 G N 1.418 110.171 108.800 -0.078 0.000 2.234 702 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 702 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 702 G C 0.045 174.994 174.900 0.080 0.000 0.987 702 G CA 0.370 45.467 45.100 -0.005 0.000 0.625 702 G HN 0.605 nan 8.290 nan 0.000 0.532 703 K N -0.094 120.307 120.400 0.001 0.000 2.126 703 K HA 0.596 4.916 4.320 0.000 0.000 0.257 703 K C 0.000 176.608 176.600 0.013 0.000 1.007 703 K CA -0.861 55.441 56.287 0.026 0.000 0.928 703 K CB 1.635 34.114 32.500 -0.036 0.000 1.013 703 K HN 0.195 nan 8.250 nan 0.000 0.473 704 L N 2.597 123.833 121.223 0.021 0.000 2.361 704 L HA 0.015 4.356 4.340 0.000 0.000 0.278 704 L C 0.527 177.266 176.870 -0.218 0.000 1.113 704 L CA 0.296 55.047 54.840 -0.148 0.000 0.849 704 L CB 0.996 42.970 42.059 -0.142 0.000 1.155 704 L HN 0.524 nan 8.230 nan 0.000 0.452 705 V N 4.256 123.987 119.914 -0.306 0.000 2.341 705 V HA 0.068 4.188 4.120 0.000 0.000 0.240 705 V C 0.537 176.334 176.094 -0.495 0.000 1.035 705 V CA 0.701 62.763 62.300 -0.396 0.000 1.033 705 V CB -0.477 31.078 31.823 -0.447 0.000 0.678 705 V HN 0.729 nan 8.190 nan 0.000 0.464 706 H N -1.438 117.553 119.070 -0.131 0.000 2.538 706 H HA 0.705 5.261 4.556 0.000 0.000 0.353 706 H C 0.241 175.459 175.328 -0.184 0.000 1.109 706 H CA 0.136 56.126 56.048 -0.096 0.000 1.192 706 H CB 2.116 31.870 29.762 -0.013 0.000 1.555 706 H HN 0.194 nan 8.280 nan 0.000 0.518 707 A N 2.228 125.044 122.820 -0.006 0.000 2.427 707 A HA 0.103 4.423 4.320 0.000 0.000 0.225 707 A C 0.666 178.252 177.584 0.004 0.000 1.257 707 A CA -0.133 51.858 52.037 -0.076 0.000 0.985 707 A CB 0.036 18.970 19.000 -0.110 0.000 1.136 707 A HN 0.679 nan 8.150 nan 0.000 0.538 708 N N -0.368 118.358 118.700 0.043 0.000 2.235 708 N HA 0.327 5.067 4.740 0.000 0.000 0.231 708 N C 0.852 176.384 175.510 0.038 0.000 1.177 708 N CA -0.060 53.012 53.050 0.037 0.000 0.874 708 N CB 0.440 38.933 38.487 0.011 0.000 1.097 708 N HN 0.352 nan 8.380 nan 0.000 0.518 709 I N 0.006 120.626 120.570 0.084 0.000 2.286 709 I HA -0.159 4.011 4.170 0.000 0.000 0.248 709 I C 0.281 176.394 176.117 -0.007 0.000 1.115 709 I CA 1.206 62.530 61.300 0.039 0.000 1.392 709 I CB 0.252 38.311 38.000 0.099 0.000 1.065 709 I HN 0.176 nan 8.210 nan 0.000 0.418 710 L N 0.997 122.242 121.223 0.036 0.000 3.168 710 L HA 0.135 4.475 4.340 0.000 0.000 0.277 710 L C 1.669 178.505 176.870 -0.058 0.000 1.308 710 L CA 0.168 54.933 54.840 -0.126 0.000 0.976 710 L CB -0.090 41.705 42.059 -0.440 0.000 1.383 710 L HN 0.143 nan 8.230 nan 0.000 0.572 711 K N -0.687 119.699 120.400 -0.023 0.000 2.152 711 K HA -0.157 4.163 4.320 0.000 0.000 0.206 711 K C 0.742 177.318 176.600 -0.039 0.000 1.048 711 K CA 1.769 58.046 56.287 -0.016 0.000 0.933 711 K CB -0.114 32.377 32.500 -0.016 0.000 0.721 711 K HN 0.397 nan 8.250 nan 0.000 0.447 712 D N 1.083 121.442 120.400 -0.068 0.000 2.349 712 D HA 0.034 4.674 4.640 0.000 0.000 0.224 712 D C 0.221 176.475 176.300 -0.076 0.000 1.029 712 D CA 0.045 54.002 54.000 -0.072 0.000 0.879 712 D CB 0.086 40.830 40.800 -0.094 0.000 0.906 712 D HN 0.326 nan 8.370 nan 0.000 0.528 713 A N 0.790 123.558 122.820 -0.087 0.000 2.354 713 A HA 0.227 4.548 4.320 0.000 0.000 0.269 713 A C 0.593 178.132 177.584 -0.076 0.000 1.109 713 A CA -0.513 51.466 52.037 -0.096 0.000 0.800 713 A CB 0.813 19.723 19.000 -0.151 0.000 1.045 713 A HN -0.117 nan 8.150 nan 0.000 0.489 714 D N -0.027 120.327 120.400 -0.077 0.000 2.301 714 D HA 0.071 4.711 4.640 0.000 0.000 0.206 714 D C -0.041 176.164 176.300 -0.158 0.000 0.979 714 D CA 1.095 55.053 54.000 -0.069 0.000 0.874 714 D CB 0.395 41.184 40.800 -0.018 0.000 0.968 714 D HN 0.572 nan 8.370 nan 0.000 0.510 715 Q N 0.401 120.014 119.800 -0.312 0.000 2.309 715 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 715 Q C -0.943 174.622 176.000 -0.726 0.000 1.040 715 Q CA -0.498 54.921 55.803 -0.640 0.000 0.834 715 Q CB 3.138 31.154 28.738 -1.203 0.000 1.345 715 Q HN -0.022 nan 8.270 nan 0.000 0.414 716 I N 1.893 122.149 120.570 -0.523 0.000 2.361 716 I HA 0.161 4.331 4.170 0.000 0.000 0.282 716 I C 0.606 176.601 176.117 -0.204 0.000 1.075 716 I CA -0.226 60.908 61.300 -0.275 0.000 1.205 716 I CB -0.261 37.773 38.000 0.057 0.000 1.406 716 I HN 0.746 nan 8.210 nan 0.000 0.481 717 W N 3.386 124.727 121.300 0.067 0.000 2.378 717 W HA -0.081 4.579 4.660 0.000 0.000 0.313 717 W C 1.228 177.789 176.519 0.070 0.000 1.197 717 W CA 0.487 57.862 57.345 0.051 0.000 1.304 717 W CB 0.063 29.521 29.460 -0.003 0.000 1.148 717 W HN 0.444 nan 8.180 nan 0.000 0.494 718 S N -0.467 115.409 115.700 0.294 0.000 2.548 718 S HA 0.520 4.990 4.470 0.000 0.000 0.276 718 S C -1.435 173.276 174.600 0.184 0.000 1.129 718 S CA -0.820 57.508 58.200 0.214 0.000 0.931 718 S CB 1.408 64.708 63.200 0.166 0.000 1.068 718 S HN -0.151 nan 8.310 nan 0.000 0.480 719 V N 4.913 124.959 119.914 0.220 0.000 2.735 719 V HA 0.790 4.910 4.120 0.000 0.000 0.310 719 V C -1.229 174.965 176.094 0.166 0.000 1.061 719 V CA -0.520 61.938 62.300 0.264 0.000 0.913 719 V CB 2.000 34.099 31.823 0.459 0.000 1.005 719 V HN 0.940 nan 8.190 nan 0.000 0.428 720 N N 4.650 123.394 118.700 0.075 0.000 2.431 720 N HA 0.487 5.227 4.740 0.000 0.000 0.275 720 N C -1.644 173.860 175.510 -0.009 0.000 1.091 720 N CA -0.227 52.630 53.050 -0.322 0.000 0.922 720 N CB 2.206 40.547 38.487 -0.243 0.000 1.666 720 N HN 0.630 nan 8.380 nan 0.000 0.484 721 F N 0.790 120.632 119.950 -0.179 0.000 2.613 721 F HA 0.740 5.267 4.527 0.000 0.000 0.310 721 F C -1.120 174.846 175.800 0.275 0.000 1.085 721 F CA -0.733 57.397 58.000 0.216 0.000 0.945 721 F CB 1.767 40.987 39.000 0.366 0.000 1.298 721 F HN 0.072 nan 8.300 nan 0.000 0.455 722 K N 2.326 123.061 120.400 0.558 0.000 2.588 722 K HA 0.495 4.815 4.320 0.000 0.000 0.250 722 K C 0.255 177.083 176.600 0.380 0.000 0.972 722 K CA 0.252 56.737 56.287 0.330 0.000 0.821 722 K CB 1.520 34.092 32.500 0.119 0.000 1.249 722 K HN 1.251 nan 8.250 nan 0.000 0.442 723 G N 4.512 113.478 108.800 0.276 0.000 2.602 723 G HA2 -0.446 3.515 3.960 0.000 0.000 0.310 723 G HA3 -0.446 3.515 3.960 0.000 0.000 0.310 723 G C 0.399 175.537 174.900 0.398 0.000 1.183 723 G CA 1.072 46.309 45.100 0.229 0.000 0.979 723 G HN 0.625 nan 8.290 nan 0.000 0.545 724 K N 0.052 120.680 120.400 0.379 0.000 2.367 724 K HA 0.454 4.774 4.320 0.000 0.000 0.194 724 K C 0.694 177.571 176.600 0.462 0.000 1.027 724 K CA 1.157 57.709 56.287 0.440 0.000 1.075 724 K CB 0.222 32.879 32.500 0.262 0.000 0.845 724 K HN 0.463 nan 8.250 nan 0.000 0.529 725 T N 1.774 116.608 114.554 0.466 0.000 2.771 725 T HA 0.496 4.846 4.350 0.000 0.000 0.281 725 T C -1.339 173.646 174.700 0.476 0.000 0.982 725 T CA -0.729 61.608 62.100 0.394 0.000 0.978 725 T CB 1.207 70.284 68.868 0.349 0.000 0.930 725 T HN 0.171 nan 8.240 nan 0.000 0.447 726 L N 5.372 126.803 121.223 0.347 0.000 2.381 726 L HA 0.830 5.170 4.340 0.000 0.000 0.274 726 L C -0.807 176.125 176.870 0.103 0.000 0.988 726 L CA -0.855 54.209 54.840 0.373 0.000 0.824 726 L CB 1.591 43.949 42.059 0.498 0.000 1.263 726 L HN 0.520 nan 8.230 nan 0.000 0.410 727 V N 2.228 122.138 119.914 -0.007 0.000 2.823 727 V HA 1.073 5.193 4.120 0.000 0.000 0.312 727 V C -0.552 175.521 176.094 -0.036 0.000 1.072 727 V CA -0.074 62.146 62.300 -0.133 0.000 0.937 727 V CB 1.382 32.981 31.823 -0.374 0.000 1.013 727 V HN 1.307 nan 8.190 nan 0.000 0.430 728 A N 3.055 125.826 122.820 -0.081 0.000 2.437 728 A HA 0.944 5.264 4.320 0.000 0.000 0.293 728 A C -0.168 177.379 177.584 -0.062 0.000 1.038 728 A CA -0.210 51.799 52.037 -0.047 0.000 0.708 728 A CB 1.436 20.357 19.000 -0.132 0.000 1.251 728 A HN 2.355 nan 8.150 nan 0.000 0.409 729 A N 1.815 124.646 122.820 0.019 0.000 2.362 729 A HA 0.658 4.979 4.320 0.000 0.000 0.276 729 A C 0.416 178.054 177.584 0.090 0.000 1.153 729 A CA 0.275 52.359 52.037 0.078 0.000 0.813 729 A CB -0.182 18.906 19.000 0.146 0.000 1.081 729 A HN 2.217 nan 8.150 nan 0.000 0.507 730 V N -0.004 119.953 119.914 0.072 0.000 3.156 730 V HA 0.823 4.943 4.120 0.000 0.000 0.311 730 V C -0.506 175.625 176.094 0.062 0.000 1.208 730 V CA -0.819 61.440 62.300 -0.069 0.000 1.063 730 V CB 1.808 33.560 31.823 -0.119 0.000 1.098 730 V HN 0.885 nan 8.190 nan 0.000 0.452 731 E N 0.579 120.743 120.200 -0.060 0.000 2.260 731 E HA 0.493 4.843 4.350 0.000 0.000 0.266 731 E C -1.487 175.178 176.600 0.109 0.000 0.887 731 E CA -0.698 55.777 56.400 0.125 0.000 0.777 731 E CB 1.937 31.753 29.700 0.194 0.000 1.205 731 E HN 0.751 nan 8.360 nan 0.000 0.414 732 K N 3.652 124.199 120.400 0.245 0.000 2.463 732 K HA 0.196 4.516 4.320 0.000 0.000 0.255 732 K C -1.355 175.368 176.600 0.205 0.000 0.942 732 K CA -0.756 55.636 56.287 0.176 0.000 0.814 732 K CB 1.308 33.869 32.500 0.102 0.000 1.122 732 K HN 0.544 nan 8.250 nan 0.000 0.425 733 D N 2.081 122.550 120.400 0.115 0.000 2.737 733 D HA -0.169 4.471 4.640 0.000 0.000 0.238 733 D C 0.727 177.094 176.300 0.111 0.000 1.157 733 D CA 1.811 55.871 54.000 0.100 0.000 0.694 733 D CB -1.187 39.667 40.800 0.089 0.000 1.021 733 D HN 1.067 nan 8.370 nan 0.000 0.420 734 G N -0.088 108.775 108.800 0.105 0.000 2.203 734 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 734 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 734 G C 0.117 175.056 174.900 0.065 0.000 1.012 734 G CA 0.829 45.982 45.100 0.087 0.000 0.749 734 G HN 0.592 nan 8.290 nan 0.000 0.512 735 Q N -0.623 119.227 119.800 0.084 0.000 2.379 735 Q HA 0.581 4.921 4.340 0.000 0.000 0.278 735 Q C -0.255 175.667 176.000 -0.130 0.000 1.068 735 Q CA -0.326 55.435 55.803 -0.070 0.000 0.816 735 Q CB 2.126 30.782 28.738 -0.137 0.000 1.387 735 Q HN 0.521 nan 8.270 nan 0.000 0.413 736 S N 0.594 116.117 115.700 -0.294 0.000 2.616 736 S HA 0.821 5.291 4.470 0.000 0.000 0.277 736 S C -0.716 173.530 174.600 -0.590 0.000 1.234 736 S CA -0.395 57.703 58.200 -0.171 0.000 1.028 736 S CB 0.696 63.880 63.200 -0.027 0.000 0.988 736 S HN 0.409 nan 8.310 nan 0.000 0.522 737 F N -0.358 119.616 119.950 0.041 0.000 2.662 737 F HA 0.587 5.114 4.527 0.000 0.000 0.312 737 F C -0.866 174.893 175.800 -0.069 0.000 1.113 737 F CA -1.180 56.806 58.000 -0.024 0.000 0.951 737 F CB 1.668 40.636 39.000 -0.054 0.000 1.344 737 F HN 0.557 nan 8.300 nan 0.000 0.462 738 L N 2.182 123.433 121.223 0.047 0.000 2.313 738 L HA 0.566 4.906 4.340 0.000 0.000 0.283 738 L C -0.847 175.944 176.870 -0.133 0.000 1.013 738 L CA -0.223 54.525 54.840 -0.154 0.000 0.816 738 L CB 1.030 42.780 42.059 -0.514 0.000 1.236 738 L HN 0.395 nan 8.230 nan 0.000 0.419 739 E N 6.473 126.585 120.200 -0.148 0.000 2.151 739 E HA 0.432 4.782 4.350 0.000 0.000 0.275 739 E C -0.942 175.558 176.600 -0.167 0.000 0.936 739 E CA -0.176 56.127 56.400 -0.162 0.000 0.777 739 E CB 2.170 31.745 29.700 -0.209 0.000 1.108 739 E HN 0.550 nan 8.360 nan 0.000 0.401 740 I N 4.293 124.774 120.570 -0.148 0.000 2.382 740 I HA 0.291 4.461 4.170 0.000 0.000 0.286 740 I C -0.313 175.741 176.117 -0.104 0.000 1.002 740 I CA -0.597 60.624 61.300 -0.132 0.000 1.135 740 I CB 1.019 38.943 38.000 -0.127 0.000 1.288 740 I HN 0.213 nan 8.210 nan 0.000 0.448 741 L N 5.605 126.791 121.223 -0.062 0.000 2.307 741 L HA 0.491 4.831 4.340 0.000 0.000 0.284 741 L C -0.430 176.411 176.870 -0.049 0.000 1.023 741 L CA -0.455 54.333 54.840 -0.086 0.000 0.810 741 L CB 1.579 43.620 42.059 -0.030 0.000 1.231 741 L HN 0.513 nan 8.230 nan 0.000 0.423 742 D N 2.126 122.421 120.400 -0.174 0.000 2.308 742 D HA 0.257 4.897 4.640 0.000 0.000 0.242 742 D C -0.270 175.857 176.300 -0.289 0.000 1.059 742 D CA -0.346 53.598 54.000 -0.093 0.000 0.830 742 D CB 1.548 42.320 40.800 -0.047 0.000 1.161 742 D HN 0.256 nan 8.370 nan 0.000 0.494 743 F N 1.117 120.968 119.950 -0.164 0.000 2.641 743 F HA 0.166 4.693 4.527 0.000 0.000 0.302 743 F C 1.522 177.183 175.800 -0.233 0.000 1.098 743 F CA -0.300 57.495 58.000 -0.342 0.000 1.318 743 F CB 0.274 38.779 39.000 -0.825 0.000 1.035 743 F HN 0.104 nan 8.300 nan 0.000 0.551 744 S N 0.000 115.741 115.700 0.068 0.000 2.498 744 S HA 0.000 4.470 4.470 0.000 0.000 0.327 744 S CA 0.000 58.287 58.200 0.145 0.000 1.107 744 S CB 0.000 63.318 63.200 0.196 0.000 0.593 744 S HN 0.000 nan 8.310 nan 0.000 0.517