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 2zfu_1_B DATA FIRST_RESID 243 DATA SEQUENCE AQRLDGARFR YLNEQLYSGP SSAAQRLFQE DPEAFLLYHR GFQSQVKKWP DATA SEQUENCE LQPVDRIARD LRQRPASLVV ADFGCGDCRL ASSIRNPVHC FDLASLDPRV DATA SEQUENCE TVCDMAQVPL EDESVDVAVF CLSLMGTNIR DFLEEANRVL KPGGLLKVAE DATA SEQUENCE VSSRFEDVRT FLRAVTKLGF KIVSKDLTNS HFFLFDFQKT GPPLVGPKAQ DATA SEQUENCE LSGLQLQPCL Y 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 243 A HA 0.000 nan 4.320 nan 0.000 0.244 243 A C 0.000 177.584 177.584 -0.001 0.000 1.274 243 A CA 0.000 52.038 52.037 0.001 0.000 0.836 243 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 244 Q N 0.199 119.995 119.800 -0.006 0.000 2.050 244 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 244 Q C 2.561 178.559 176.000 -0.004 0.000 0.980 244 Q CA 2.558 58.353 55.803 -0.013 0.000 0.840 244 Q CB -0.289 28.437 28.738 -0.020 0.000 0.898 244 Q HN 0.713 nan 8.270 nan 0.000 0.424 245 R N 1.147 121.649 120.500 0.004 0.000 2.091 245 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 245 R C 1.996 178.312 176.300 0.026 0.000 1.136 245 R CA 1.622 57.731 56.100 0.015 0.000 0.959 245 R CB -1.648 28.661 30.300 0.015 0.000 0.856 245 R HN 0.277 nan 8.270 nan 0.000 0.437 246 L N 0.139 121.375 121.223 0.022 0.000 2.017 246 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 246 L C 2.504 179.401 176.870 0.045 0.000 1.073 246 L CA 2.068 56.925 54.840 0.029 0.000 0.745 246 L CB -0.478 41.593 42.059 0.020 0.000 0.894 246 L HN 0.418 nan 8.230 nan 0.000 0.432 247 D N -0.382 120.040 120.400 0.036 0.000 2.123 247 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 247 D C 2.030 178.381 176.300 0.085 0.000 0.992 247 D CA 1.413 55.441 54.000 0.046 0.000 0.833 247 D CB -0.116 40.687 40.800 0.005 0.000 0.954 247 D HN 0.310 nan 8.370 nan 0.000 0.455 248 G N 0.060 108.901 108.800 0.069 0.000 2.421 248 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 248 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 248 G C 1.694 176.706 174.900 0.186 0.000 1.171 248 G CA 1.179 46.351 45.100 0.119 0.000 0.775 248 G HN 0.404 nan 8.290 nan 0.000 0.543 249 A N 0.724 123.621 122.820 0.128 0.000 1.933 249 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 249 A C 2.453 180.128 177.584 0.152 0.000 1.175 249 A CA 1.676 53.788 52.037 0.124 0.000 0.628 249 A CB -0.367 18.681 19.000 0.079 0.000 0.814 249 A HN 0.372 nan 8.150 nan 0.000 0.444 250 R N -1.878 118.710 120.500 0.147 0.000 2.075 250 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 250 R C 2.007 178.464 176.300 0.261 0.000 1.126 250 R CA 1.501 57.701 56.100 0.168 0.000 0.963 250 R CB -0.531 29.846 30.300 0.129 0.000 0.858 250 R HN 0.602 nan 8.270 nan 0.000 0.435 251 F N 1.991 122.016 119.950 0.124 0.000 2.095 251 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 251 F C 2.150 178.065 175.800 0.192 0.000 1.104 251 F CA 1.507 59.585 58.000 0.131 0.000 1.232 251 F CB -0.105 38.903 39.000 0.013 0.000 0.987 251 F HN -0.188 nan 8.300 nan 0.000 0.475 252 R N -1.138 119.342 120.500 -0.033 0.000 2.083 252 R HA -0.243 4.096 4.340 -0.000 0.000 0.237 252 R C 2.253 178.534 176.300 -0.032 0.000 1.137 252 R CA 2.003 58.039 56.100 -0.107 0.000 0.951 252 R CB -1.218 29.134 30.300 0.086 0.000 0.851 252 R HN 0.500 nan 8.270 nan 0.000 0.434 253 Y N 1.368 121.650 120.300 -0.030 0.000 2.097 253 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 253 Y C 2.054 177.946 175.900 -0.014 0.000 1.152 253 Y CA 1.479 59.577 58.100 -0.004 0.000 1.136 253 Y CB -0.179 38.295 38.460 0.024 0.000 0.975 253 Y HN -0.066 nan 8.280 nan 0.000 0.498 254 L N 0.651 121.970 121.223 0.161 0.000 2.017 254 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 254 L C 2.228 179.082 176.870 -0.026 0.000 1.073 254 L CA 2.128 57.028 54.840 0.100 0.000 0.745 254 L CB -1.884 40.355 42.059 0.301 0.000 0.894 254 L HN 0.396 nan 8.230 nan 0.000 0.432 255 N N 0.438 119.077 118.700 -0.101 0.000 2.036 255 N HA -0.276 4.463 4.740 -0.000 0.000 0.195 255 N C 1.870 177.398 175.510 0.030 0.000 1.037 255 N CA 1.934 54.947 53.050 -0.061 0.000 0.855 255 N CB -0.049 38.220 38.487 -0.363 0.000 1.033 255 N HN 0.326 nan 8.380 nan 0.000 0.423 256 E N -0.210 119.973 120.200 -0.029 0.000 2.118 256 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 256 E C 1.986 178.548 176.600 -0.063 0.000 0.992 256 E CA 1.005 57.405 56.400 0.000 0.000 0.804 256 E CB -0.126 29.528 29.700 -0.077 0.000 0.741 256 E HN 0.504 nan 8.360 nan 0.000 0.458 257 Q N 0.043 119.722 119.800 -0.203 0.000 2.124 257 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 257 Q C 2.289 178.187 176.000 -0.170 0.000 0.977 257 Q CA 1.062 56.727 55.803 -0.230 0.000 0.850 257 Q CB 0.032 28.568 28.738 -0.338 0.000 0.901 257 Q HN 0.378 nan 8.270 nan 0.000 0.429 258 L N -0.830 120.278 121.223 -0.192 0.000 2.093 258 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 258 L C 1.610 178.334 176.870 -0.242 0.000 1.085 258 L CA 1.150 55.830 54.840 -0.266 0.000 0.755 258 L CB -0.318 41.510 42.059 -0.387 0.000 0.904 258 L HN 0.330 nan 8.230 nan 0.000 0.435 259 Y N -1.505 118.767 120.300 -0.047 0.000 2.546 259 Y HA -0.012 4.538 4.550 0.001 0.000 0.287 259 Y C 2.456 178.331 175.900 -0.042 0.000 1.158 259 Y CA 0.202 58.284 58.100 -0.030 0.000 1.307 259 Y CB 0.191 38.628 38.460 -0.038 0.000 1.036 259 Y HN 0.062 nan 8.280 nan 0.000 0.532 260 S N -1.061 114.672 115.700 0.056 0.000 2.503 260 S HA 0.229 4.699 4.470 -0.000 0.000 0.215 260 S C 1.020 175.612 174.600 -0.014 0.000 1.003 260 S CA 0.357 58.562 58.200 0.010 0.000 0.910 260 S CB 0.282 63.463 63.200 -0.032 0.000 0.790 260 S HN 0.404 nan 8.310 nan 0.000 0.514 261 G N 2.040 110.825 108.800 -0.025 0.000 2.714 261 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 261 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 261 G C -3.180 171.712 174.900 -0.015 0.000 1.308 261 G CA -1.740 43.340 45.100 -0.032 0.000 0.964 261 G HN -0.054 nan 8.290 nan 0.000 0.484 262 P HA 0.115 nan 4.420 nan 0.000 0.274 262 P C 1.133 178.450 177.300 0.029 0.000 1.256 262 P CA 0.014 63.109 63.100 -0.007 0.000 0.795 262 P CB 1.368 33.052 31.700 -0.026 0.000 1.038 263 S N -0.296 115.461 115.700 0.095 0.000 2.399 263 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 263 S C 1.981 176.622 174.600 0.069 0.000 1.022 263 S CA 1.596 59.894 58.200 0.163 0.000 0.983 263 S CB -1.712 61.707 63.200 0.364 0.000 0.803 263 S HN 0.629 nan 8.310 nan 0.000 0.480 264 S N 3.153 118.876 115.700 0.038 0.000 2.370 264 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 264 S C 2.119 176.707 174.600 -0.020 0.000 1.033 264 S CA 0.965 59.171 58.200 0.010 0.000 1.011 264 S CB -1.127 62.074 63.200 0.001 0.000 0.852 264 S HN 0.811 nan 8.310 nan 0.000 0.457 265 A N 2.526 125.324 122.820 -0.036 0.000 1.858 265 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 265 A C 2.621 180.129 177.584 -0.127 0.000 1.190 265 A CA 2.068 54.063 52.037 -0.070 0.000 0.617 265 A CB -1.637 17.321 19.000 -0.071 0.000 0.827 265 A HN 0.928 nan 8.150 nan 0.000 0.443 266 A N -0.814 121.920 122.820 -0.143 0.000 1.908 266 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 266 A C 2.222 179.666 177.584 -0.233 0.000 1.181 266 A CA 2.038 53.916 52.037 -0.267 0.000 0.627 266 A CB -0.703 18.196 19.000 -0.169 0.000 0.818 266 A HN 0.695 nan 8.150 nan 0.000 0.445 267 Q N -0.469 119.290 119.800 -0.068 0.000 2.061 267 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 267 Q C 2.284 178.267 176.000 -0.027 0.000 0.984 267 Q CA 1.963 57.762 55.803 -0.006 0.000 0.846 267 Q CB -0.137 28.610 28.738 0.014 0.000 0.902 267 Q HN 0.685 nan 8.270 nan 0.000 0.421 268 R N 0.095 120.563 120.500 -0.053 0.000 2.115 268 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 268 R C 2.491 178.756 176.300 -0.058 0.000 1.111 268 R CA 1.058 57.134 56.100 -0.040 0.000 0.976 268 R CB -0.417 29.861 30.300 -0.038 0.000 0.870 268 R HN 0.363 nan 8.270 nan 0.000 0.445 269 L N 0.160 121.292 121.223 -0.152 0.000 1.989 269 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 269 L C 1.794 178.606 176.870 -0.098 0.000 1.071 269 L CA 1.624 56.335 54.840 -0.214 0.000 0.749 269 L CB -0.140 41.630 42.059 -0.482 0.000 0.890 269 L HN 0.067 nan 8.230 nan 0.000 0.431 270 F N -0.261 119.695 119.950 0.010 0.000 2.293 270 F HA -0.085 4.441 4.527 -0.001 0.000 0.297 270 F C 2.615 178.391 175.800 -0.041 0.000 1.089 270 F CA 0.614 58.613 58.000 -0.002 0.000 1.377 270 F CB -0.808 38.151 39.000 -0.067 0.000 1.051 270 F HN 0.151 nan 8.300 nan 0.000 0.511 271 Q N 0.314 120.181 119.800 0.113 0.000 2.020 271 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 271 Q C 2.015 178.047 176.000 0.053 0.000 0.982 271 Q CA 1.998 57.831 55.803 0.049 0.000 0.838 271 Q CB -0.287 28.464 28.738 0.021 0.000 0.899 271 Q HN 0.474 nan 8.270 nan 0.000 0.423 272 E N -0.015 120.215 120.200 0.050 0.000 2.208 272 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 272 E C 0.094 176.737 176.600 0.071 0.000 0.988 272 E CA 0.601 57.029 56.400 0.047 0.000 0.828 272 E CB 0.272 29.991 29.700 0.031 0.000 0.763 272 E HN 0.099 nan 8.360 nan 0.000 0.478 273 D N -0.601 119.868 120.400 0.114 0.000 2.468 273 D HA 0.091 4.731 4.640 -0.000 0.000 0.272 273 D C -2.053 174.381 176.300 0.223 0.000 1.221 273 D CA -2.210 51.878 54.000 0.147 0.000 0.860 273 D CB 0.872 41.759 40.800 0.146 0.000 1.190 273 D HN -0.190 nan 8.370 nan 0.000 0.509 274 P HA -0.114 nan 4.420 nan 0.000 0.220 274 P C 1.027 178.454 177.300 0.213 0.000 1.148 274 P CA 0.853 64.055 63.100 0.171 0.000 0.803 274 P CB 0.536 32.288 31.700 0.087 0.000 0.782 275 E N -0.025 120.280 120.200 0.174 0.000 2.204 275 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 275 E C 2.141 178.869 176.600 0.214 0.000 0.990 275 E CA 1.005 57.502 56.400 0.162 0.000 0.821 275 E CB -0.456 29.314 29.700 0.116 0.000 0.750 275 E HN 0.193 nan 8.360 nan 0.000 0.477 276 A N 0.956 123.948 122.820 0.287 0.000 1.940 276 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 276 A C 1.917 179.776 177.584 0.457 0.000 1.176 276 A CA 1.054 53.327 52.037 0.394 0.000 0.631 276 A CB -0.632 18.653 19.000 0.475 0.000 0.814 276 A HN 0.300 nan 8.150 nan 0.000 0.446 277 F N 0.372 120.407 119.950 0.142 0.000 2.146 277 F HA -0.090 4.438 4.527 0.001 0.000 0.298 277 F C 1.928 177.757 175.800 0.048 0.000 1.096 277 F CA 1.426 59.288 58.000 -0.230 0.000 1.275 277 F CB -0.322 38.444 39.000 -0.390 0.000 1.008 277 F HN 0.140 nan 8.300 nan 0.000 0.480 278 L N -0.685 120.621 121.223 0.138 0.000 2.046 278 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 278 L C 2.461 179.355 176.870 0.041 0.000 1.077 278 L CA 1.210 56.082 54.840 0.054 0.000 0.747 278 L CB -0.842 41.266 42.059 0.081 0.000 0.896 278 L HN 0.216 nan 8.230 nan 0.000 0.432 279 L N -1.164 120.126 121.223 0.112 0.000 2.012 279 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 279 L C 2.575 179.533 176.870 0.146 0.000 1.073 279 L CA 1.674 56.591 54.840 0.128 0.000 0.748 279 L CB -0.523 41.655 42.059 0.199 0.000 0.891 279 L HN 0.186 nan 8.230 nan 0.000 0.431 280 Y N -0.731 119.635 120.300 0.111 0.000 2.097 280 Y HA -0.345 4.204 4.550 -0.000 0.000 0.282 280 Y C 2.684 178.524 175.900 -0.099 0.000 1.152 280 Y CA 2.258 60.443 58.100 0.142 0.000 1.136 280 Y CB -0.433 38.042 38.460 0.024 0.000 0.975 280 Y HN 0.300 nan 8.280 nan 0.000 0.498 281 H N -0.166 118.764 119.070 -0.233 0.000 2.428 281 H HA -0.065 4.491 4.556 0.000 0.000 0.296 281 H C 2.422 177.575 175.328 -0.291 0.000 1.062 281 H CA 1.526 57.396 56.048 -0.297 0.000 1.350 281 H CB -0.068 29.495 29.762 -0.332 0.000 1.403 281 H HN 0.368 nan 8.280 nan 0.000 0.533 282 R N 0.119 120.513 120.500 -0.177 0.000 2.081 282 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 282 R C 2.519 178.550 176.300 -0.448 0.000 1.131 282 R CA 1.245 57.204 56.100 -0.235 0.000 0.960 282 R CB -0.273 29.937 30.300 -0.149 0.000 0.856 282 R HN 0.291 nan 8.270 nan 0.000 0.436 283 G N -0.055 108.348 108.800 -0.661 0.000 2.402 283 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 283 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 283 G C 1.218 175.146 174.900 -1.620 0.000 1.162 283 G CA 0.486 44.757 45.100 -1.381 0.000 0.777 283 G HN 0.403 nan 8.290 nan 0.000 0.539 284 F N 1.300 120.400 119.950 -1.417 0.000 2.134 284 F HA -0.060 4.467 4.527 0.000 0.000 0.299 284 F C 2.741 178.132 175.800 -0.683 0.000 1.097 284 F CA 1.756 59.182 58.000 -0.957 0.000 1.264 284 F CB -0.115 38.344 39.000 -0.901 0.000 1.001 284 F HN 0.061 nan 8.300 nan 0.000 0.479 285 Q N 0.130 119.467 119.800 -0.771 0.000 2.124 285 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 285 Q C 2.619 178.202 176.000 -0.694 0.000 0.977 285 Q CA 1.676 57.047 55.803 -0.720 0.000 0.850 285 Q CB -1.015 27.510 28.738 -0.355 0.000 0.901 285 Q HN 0.522 nan 8.270 nan 0.000 0.429 286 S N -0.062 115.259 115.700 -0.631 0.000 2.399 286 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 286 S C 1.770 176.034 174.600 -0.559 0.000 1.022 286 S CA 0.858 58.750 58.200 -0.514 0.000 0.983 286 S CB 0.183 63.111 63.200 -0.453 0.000 0.803 286 S HN 0.246 nan 8.310 nan 0.000 0.480 287 Q N 0.923 120.271 119.800 -0.753 0.000 1.965 287 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 287 Q C 2.616 178.093 176.000 -0.872 0.000 0.981 287 Q CA 1.963 57.346 55.803 -0.700 0.000 0.834 287 Q CB -1.263 26.916 28.738 -0.931 0.000 0.900 287 Q HN 0.696 nan 8.270 nan 0.000 0.426 288 V N 0.289 119.427 119.914 -1.293 0.000 2.594 288 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 288 V C 2.223 177.709 176.094 -1.014 0.000 1.069 288 V CA 2.111 63.349 62.300 -1.769 0.000 1.082 288 V CB -1.010 29.832 31.823 -1.635 0.000 0.680 288 V HN 0.392 nan 8.190 nan 0.000 0.469 289 K N 1.221 121.225 120.400 -0.660 0.000 2.211 289 K HA -0.106 4.213 4.320 -0.000 0.000 0.203 289 K C 1.911 178.387 176.600 -0.206 0.000 1.050 289 K CA 1.493 57.565 56.287 -0.358 0.000 0.945 289 K CB -0.441 31.880 32.500 -0.299 0.000 0.732 289 K HN 0.453 nan 8.250 nan 0.000 0.451 290 K N 0.047 120.323 120.400 -0.206 0.000 2.555 290 K HA -0.006 4.314 4.320 -0.000 0.000 0.193 290 K C -0.379 176.326 176.600 0.175 0.000 1.032 290 K CA 0.109 56.386 56.287 -0.016 0.000 1.004 290 K CB 0.051 32.550 32.500 -0.001 0.000 0.804 290 K HN 0.135 nan 8.250 nan 0.000 0.496 291 W N 1.397 122.597 121.300 -0.167 0.000 2.316 291 W HA 0.185 4.845 4.660 0.000 0.000 0.321 291 W C -1.590 174.940 176.519 0.019 0.000 1.203 291 W CA -2.744 54.536 57.345 -0.107 0.000 1.214 291 W CB -0.194 29.204 29.460 -0.103 0.000 1.169 291 W HN -0.114 nan 8.180 nan 0.000 0.561 292 P HA -0.124 nan 4.420 nan 0.000 0.215 292 P C -0.050 177.372 177.300 0.204 0.000 1.153 292 P CA 1.319 64.533 63.100 0.190 0.000 0.853 292 P CB 0.353 32.137 31.700 0.141 0.000 0.788 293 L N -1.307 120.101 121.223 0.308 0.000 2.401 293 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 293 L C -0.672 176.465 176.870 0.446 0.000 0.991 293 L CA -1.224 53.806 54.840 0.318 0.000 0.818 293 L CB 1.938 44.182 42.059 0.309 0.000 1.321 293 L HN -0.259 nan 8.230 nan 0.000 0.413 294 Q N 5.893 125.837 119.800 0.240 0.000 2.256 294 Q HA 0.406 4.746 4.340 -0.000 0.000 0.254 294 Q C -1.949 174.055 176.000 0.007 0.000 0.916 294 Q CA -1.373 54.501 55.803 0.119 0.000 0.932 294 Q CB 1.609 30.340 28.738 -0.012 0.000 1.207 294 Q HN 0.498 nan 8.270 nan 0.000 0.426 295 P HA -0.209 nan 4.420 nan 0.000 0.216 295 P C 1.225 178.431 177.300 -0.157 0.000 1.150 295 P CA 0.797 63.567 63.100 -0.550 0.000 0.837 295 P CB 0.045 31.204 31.700 -0.902 0.000 0.786 296 V N 0.903 120.775 119.914 -0.071 0.000 2.392 296 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 296 V C 1.805 177.903 176.094 0.007 0.000 1.059 296 V CA 2.365 64.661 62.300 -0.007 0.000 1.051 296 V CB -1.101 30.732 31.823 0.017 0.000 0.658 296 V HN -0.002 nan 8.190 nan 0.000 0.455 297 D N -0.480 119.927 120.400 0.011 0.000 2.149 297 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 297 D C 2.264 178.596 176.300 0.054 0.000 0.972 297 D CA 1.153 55.173 54.000 0.033 0.000 0.835 297 D CB -0.263 40.562 40.800 0.041 0.000 0.966 297 D HN 0.341 nan 8.370 nan 0.000 0.476 298 R N 0.867 121.411 120.500 0.073 0.000 2.096 298 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 298 R C 2.249 178.597 176.300 0.080 0.000 1.127 298 R CA 0.789 56.953 56.100 0.106 0.000 0.968 298 R CB -0.557 29.855 30.300 0.187 0.000 0.861 298 R HN 0.164 nan 8.270 nan 0.000 0.440 299 I N -0.010 120.595 120.570 0.058 0.000 2.252 299 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 299 I C 2.301 178.450 176.117 0.053 0.000 1.102 299 I CA 1.183 62.519 61.300 0.060 0.000 1.385 299 I CB -0.431 37.602 38.000 0.055 0.000 1.064 299 I HN 0.279 nan 8.210 nan 0.000 0.414 300 A N 0.826 123.671 122.820 0.041 0.000 1.883 300 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 300 A C 2.403 180.009 177.584 0.036 0.000 1.186 300 A CA 1.980 54.036 52.037 0.033 0.000 0.624 300 A CB -0.704 18.310 19.000 0.023 0.000 0.822 300 A HN 0.302 nan 8.150 nan 0.000 0.444 301 R N -0.390 120.135 120.500 0.042 0.000 2.096 301 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 301 R C 1.705 178.032 176.300 0.044 0.000 1.139 301 R CA 2.010 58.135 56.100 0.042 0.000 0.952 301 R CB -0.384 29.947 30.300 0.050 0.000 0.854 301 R HN 0.515 nan 8.270 nan 0.000 0.436 302 D N 0.295 120.727 120.400 0.053 0.000 2.116 302 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 302 D C 1.875 178.205 176.300 0.050 0.000 0.998 302 D CA 1.303 55.336 54.000 0.054 0.000 0.836 302 D CB -0.203 40.636 40.800 0.064 0.000 0.951 302 D HN 0.293 nan 8.370 nan 0.000 0.449 303 L N 0.068 121.321 121.223 0.049 0.000 2.217 303 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 303 L C 2.306 179.198 176.870 0.037 0.000 1.107 303 L CA 0.662 55.530 54.840 0.046 0.000 0.783 303 L CB -0.161 41.926 42.059 0.046 0.000 0.919 303 L HN -0.066 nan 8.230 nan 0.000 0.442 304 R N -0.102 120.417 120.500 0.032 0.000 2.280 304 R HA -0.106 4.233 4.340 -0.000 0.000 0.207 304 R C 1.712 178.028 176.300 0.026 0.000 1.043 304 R CA 0.585 56.700 56.100 0.026 0.000 1.006 304 R CB -0.069 30.244 30.300 0.022 0.000 0.885 304 R HN 0.506 nan 8.270 nan 0.000 0.467 305 Q N -0.138 119.681 119.800 0.031 0.000 2.403 305 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 305 Q C 0.037 176.055 176.000 0.031 0.000 0.932 305 Q CA 0.399 56.220 55.803 0.030 0.000 0.945 305 Q CB 0.542 29.299 28.738 0.032 0.000 1.045 305 Q HN 0.160 nan 8.270 nan 0.000 0.511 306 R N 0.622 121.142 120.500 0.033 0.000 2.832 306 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 306 R C -2.626 173.693 176.300 0.031 0.000 0.996 306 R CA -2.286 53.835 56.100 0.035 0.000 0.977 306 R CB 0.565 30.891 30.300 0.044 0.000 1.168 306 R HN -0.159 nan 8.270 nan 0.000 0.482 307 P HA -0.091 nan 4.420 nan 0.000 0.260 307 P C -0.133 177.183 177.300 0.027 0.000 1.172 307 P CA 0.472 63.588 63.100 0.027 0.000 0.760 307 P CB 0.585 32.302 31.700 0.029 0.000 0.773 308 A N 3.131 125.963 122.820 0.021 0.000 2.216 308 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 308 A C 1.914 179.509 177.584 0.018 0.000 1.160 308 A CA 1.454 53.502 52.037 0.017 0.000 0.725 308 A CB -1.025 17.981 19.000 0.010 0.000 0.784 308 A HN 0.571 nan 8.150 nan 0.000 0.472 309 S N -0.271 115.443 115.700 0.022 0.000 2.481 309 S HA 0.117 4.587 4.470 -0.000 0.000 0.231 309 S C 0.633 175.254 174.600 0.035 0.000 0.996 309 S CA -0.123 58.092 58.200 0.025 0.000 0.942 309 S CB -0.683 62.532 63.200 0.025 0.000 0.768 309 S HN 0.438 nan 8.310 nan 0.000 0.520 310 L N 2.984 124.231 121.223 0.041 0.000 2.534 310 L HA 0.149 4.489 4.340 -0.000 0.000 0.271 310 L C -0.183 176.723 176.870 0.061 0.000 1.178 310 L CA -0.450 54.423 54.840 0.055 0.000 0.907 310 L CB 0.235 42.330 42.059 0.059 0.000 1.164 310 L HN 0.063 nan 8.230 nan 0.000 0.482 311 V N 5.426 125.387 119.914 0.080 0.000 2.508 311 V HA 0.146 4.265 4.120 -0.000 0.000 0.281 311 V C 0.372 176.543 176.094 0.128 0.000 1.041 311 V CA -0.302 62.061 62.300 0.105 0.000 1.016 311 V CB 1.426 33.332 31.823 0.138 0.000 0.984 311 V HN 0.416 nan 8.190 nan 0.000 0.478 312 V N 4.287 124.274 119.914 0.121 0.000 2.513 312 V HA 0.787 4.907 4.120 -0.000 0.000 0.299 312 V C 0.303 176.486 176.094 0.149 0.000 1.035 312 V CA -0.595 61.776 62.300 0.118 0.000 0.889 312 V CB 1.772 33.632 31.823 0.063 0.000 0.988 312 V HN 0.953 nan 8.190 nan 0.000 0.440 313 A N 2.496 125.422 122.820 0.177 0.000 2.291 313 A HA 0.636 4.956 4.320 -0.000 0.000 0.311 313 A C -0.712 176.957 177.584 0.142 0.000 1.224 313 A CA -0.425 51.704 52.037 0.152 0.000 0.821 313 A CB 0.773 19.960 19.000 0.311 0.000 1.172 313 A HN 0.763 nan 8.150 nan 0.000 0.494 314 D N 2.578 122.952 120.400 -0.042 0.000 2.428 314 D HA 0.432 5.071 4.640 -0.000 0.000 0.221 314 D C -1.152 175.134 176.300 -0.023 0.000 1.123 314 D CA -0.112 53.882 54.000 -0.011 0.000 0.869 314 D CB -0.092 40.667 40.800 -0.069 0.000 1.032 314 D HN 0.233 nan 8.370 nan 0.000 0.506 315 F N 2.124 121.980 119.950 -0.156 0.000 2.413 315 F HA 0.397 4.925 4.527 0.001 0.000 0.359 315 F C 1.603 177.371 175.800 -0.054 0.000 1.122 315 F CA -0.351 57.567 58.000 -0.137 0.000 1.160 315 F CB 1.210 39.828 39.000 -0.636 0.000 1.146 315 F HN 0.525 nan 8.300 nan 0.000 0.514 316 G N 1.953 110.833 108.800 0.133 0.000 2.401 316 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.283 316 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.283 316 G C 0.725 175.668 174.900 0.073 0.000 1.117 316 G CA -0.098 45.060 45.100 0.097 0.000 1.051 316 G HN 1.085 nan 8.290 nan 0.000 0.510 317 C N -0.536 118.790 119.300 0.044 0.000 2.500 317 C HA 0.517 4.977 4.460 -0.000 0.000 0.273 317 C C 2.699 177.692 174.990 0.005 0.000 1.428 317 C CA 0.537 59.557 59.018 0.003 0.000 1.766 317 C CB -1.241 26.463 27.740 -0.061 0.000 1.817 317 C HN 2.452 nan 8.230 nan 0.000 0.543 318 G N 2.695 111.517 108.800 0.036 0.000 2.651 318 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.315 318 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.315 318 G C 0.385 175.179 174.900 -0.176 0.000 1.258 318 G CA 1.233 46.281 45.100 -0.088 0.000 1.002 318 G HN 0.842 nan 8.290 nan 0.000 0.551 319 D N 0.212 120.491 120.400 -0.202 0.000 2.325 319 D HA 0.241 4.881 4.640 -0.000 0.000 0.234 319 D C 1.137 177.388 176.300 -0.082 0.000 1.122 319 D CA 0.664 54.576 54.000 -0.147 0.000 0.850 319 D CB -0.983 39.730 40.800 -0.145 0.000 0.921 319 D HN 1.296 nan 8.370 nan 0.000 0.513 320 C N 0.001 119.262 119.300 -0.065 0.000 4.432 320 C HA -0.177 4.283 4.460 -0.000 0.000 0.294 320 C C 1.868 176.830 174.990 -0.046 0.000 1.398 320 C CA 0.230 59.212 59.018 -0.060 0.000 1.988 320 C CB -2.864 24.830 27.740 -0.077 0.000 1.251 320 C HN 0.534 nan 8.230 nan 0.000 0.791 321 R N -0.068 120.414 120.500 -0.030 0.000 2.127 321 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 321 R C 2.093 178.382 176.300 -0.018 0.000 1.134 321 R CA 2.032 58.118 56.100 -0.022 0.000 0.975 321 R CB -0.161 30.133 30.300 -0.012 0.000 0.865 321 R HN 0.644 nan 8.270 nan 0.000 0.447 322 L N 0.565 121.780 121.223 -0.014 0.000 1.994 322 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 322 L C 2.277 179.133 176.870 -0.024 0.000 1.071 322 L CA 2.302 57.135 54.840 -0.010 0.000 0.745 322 L CB -0.898 41.159 42.059 -0.003 0.000 0.892 322 L HN 0.167 nan 8.230 nan 0.000 0.431 323 A N -1.363 121.431 122.820 -0.043 0.000 1.940 323 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 323 A C 2.302 179.858 177.584 -0.046 0.000 1.176 323 A CA 2.085 54.088 52.037 -0.057 0.000 0.631 323 A CB -1.001 17.948 19.000 -0.085 0.000 0.814 323 A HN 0.583 nan 8.150 nan 0.000 0.446 324 S N 0.001 115.676 115.700 -0.041 0.000 2.474 324 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 324 S C 1.722 176.306 174.600 -0.025 0.000 0.997 324 S CA 1.186 59.365 58.200 -0.035 0.000 0.949 324 S CB -0.052 63.127 63.200 -0.035 0.000 0.766 324 S HN 0.604 nan 8.310 nan 0.000 0.517 325 S N 0.830 116.519 115.700 -0.020 0.000 2.511 325 S HA 0.373 4.842 4.470 -0.000 0.000 0.214 325 S C 0.556 175.153 174.600 -0.006 0.000 0.997 325 S CA -0.373 57.821 58.200 -0.010 0.000 0.908 325 S CB -0.013 63.185 63.200 -0.004 0.000 0.803 325 S HN 0.658 nan 8.310 nan 0.000 0.504 326 I N -2.267 118.297 120.570 -0.010 0.000 2.934 326 I HA 0.610 4.780 4.170 -0.000 0.000 0.306 326 I C 0.334 176.442 176.117 -0.014 0.000 1.110 326 I CA -1.131 60.165 61.300 -0.006 0.000 1.019 326 I CB 1.672 39.672 38.000 0.002 0.000 1.227 326 I HN -0.357 nan 8.210 nan 0.000 0.434 327 R N 1.882 122.376 120.500 -0.010 0.000 2.276 327 R HA 0.188 4.527 4.340 -0.000 0.000 0.196 327 R C -0.139 176.150 176.300 -0.018 0.000 0.961 327 R CA 0.047 56.139 56.100 -0.015 0.000 1.024 327 R CB -1.126 29.169 30.300 -0.008 0.000 0.940 327 R HN 0.675 nan 8.270 nan 0.000 0.480 328 N N 2.296 120.989 118.700 -0.012 0.000 2.374 328 N HA 0.037 4.777 4.740 -0.000 0.000 0.241 328 N C -2.540 172.949 175.510 -0.035 0.000 1.262 328 N CA -0.784 52.260 53.050 -0.011 0.000 0.880 328 N CB -0.250 38.240 38.487 0.005 0.000 1.105 328 N HN -0.085 nan 8.380 nan 0.000 0.438 329 P HA 0.075 nan 4.420 nan 0.000 0.266 329 P C -0.975 176.263 177.300 -0.103 0.000 1.215 329 P CA 0.085 63.131 63.100 -0.090 0.000 0.763 329 P CB 0.489 32.148 31.700 -0.068 0.000 0.806 330 V N 4.894 124.701 119.914 -0.178 0.000 2.443 330 V HA 0.200 4.320 4.120 -0.000 0.000 0.293 330 V C 0.079 175.987 176.094 -0.309 0.000 1.021 330 V CA -0.656 61.547 62.300 -0.161 0.000 0.848 330 V CB 0.980 32.735 31.823 -0.114 0.000 0.998 330 V HN 0.573 nan 8.190 nan 0.000 0.424 331 H N 2.821 121.731 119.070 -0.267 0.000 2.690 331 H HA 0.298 4.853 4.556 -0.001 0.000 0.314 331 H C -0.659 174.166 175.328 -0.837 0.000 1.069 331 H CA -0.184 55.538 56.048 -0.543 0.000 1.436 331 H CB 1.383 30.817 29.762 -0.547 0.000 1.462 331 H HN 0.588 nan 8.280 nan 0.000 0.511 332 C N 6.183 125.026 119.300 -0.763 0.000 2.281 332 C HA 0.386 4.846 4.460 -0.000 0.000 0.323 332 C C -0.078 174.513 174.990 -0.664 0.000 1.270 332 C CA -0.774 57.894 59.018 -0.582 0.000 1.559 332 C CB -1.355 26.205 27.740 -0.301 0.000 2.239 332 C HN 0.618 nan 8.230 nan 0.000 0.488 333 F N 2.552 122.409 119.950 -0.155 0.000 2.482 333 F HA 0.591 5.117 4.527 -0.002 0.000 0.331 333 F C 0.333 176.071 175.800 -0.103 0.000 1.115 333 F CA -0.199 57.701 58.000 -0.166 0.000 0.955 333 F CB 1.236 40.051 39.000 -0.308 0.000 1.136 333 F HN 0.494 nan 8.300 nan 0.000 0.452 334 D N 1.714 122.179 120.400 0.110 0.000 2.639 334 D HA 0.300 4.940 4.640 -0.000 0.000 0.271 334 D C 0.343 176.642 176.300 -0.002 0.000 1.254 334 D CA -0.460 53.579 54.000 0.066 0.000 0.810 334 D CB 2.215 43.066 40.800 0.085 0.000 1.351 334 D HN 0.446 nan 8.370 nan 0.000 0.427 335 L N 0.303 121.511 121.223 -0.024 0.000 2.376 335 L HA 0.204 4.544 4.340 -0.000 0.000 0.219 335 L C 1.038 177.739 176.870 -0.281 0.000 1.133 335 L CA 0.818 55.622 54.840 -0.060 0.000 0.816 335 L CB -0.247 41.890 42.059 0.131 0.000 0.933 335 L HN 0.330 nan 8.230 nan 0.000 0.449 336 A N -1.387 121.062 122.820 -0.618 0.000 2.599 336 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 336 A C -1.022 176.227 177.584 -0.558 0.000 1.101 336 A CA -0.402 51.168 52.037 -0.779 0.000 0.674 336 A CB 1.444 19.609 19.000 -1.392 0.000 1.277 336 A HN -0.166 nan 8.150 nan 0.000 0.419 337 S N -0.141 115.389 115.700 -0.284 0.000 2.433 337 S HA 0.571 5.040 4.470 -0.000 0.000 0.310 337 S C 0.053 174.673 174.600 0.032 0.000 1.097 337 S CA -0.583 57.570 58.200 -0.079 0.000 1.103 337 S CB 0.038 63.198 63.200 -0.067 0.000 0.992 337 S HN 0.587 nan 8.310 nan 0.000 0.469 338 L N 3.472 124.734 121.223 0.065 0.000 2.640 338 L HA 0.497 4.837 4.340 -0.000 0.000 0.230 338 L C 0.479 177.333 176.870 -0.027 0.000 1.123 338 L CA 0.054 54.906 54.840 0.019 0.000 0.900 338 L CB 0.224 42.246 42.059 -0.061 0.000 1.146 338 L HN 0.607 nan 8.230 nan 0.000 0.484 339 D N -0.344 120.036 120.400 -0.034 0.000 2.803 339 D HA 0.153 4.793 4.640 -0.000 0.000 0.218 339 D C -2.326 173.944 176.300 -0.050 0.000 1.245 339 D CA -1.121 52.850 54.000 -0.047 0.000 0.821 339 D CB 2.881 43.644 40.800 -0.062 0.000 1.626 339 D HN -0.298 nan 8.370 nan 0.000 0.487 340 P HA 0.008 nan 4.420 nan 0.000 0.230 340 P C 0.780 178.044 177.300 -0.061 0.000 1.158 340 P CA 0.439 63.511 63.100 -0.047 0.000 0.769 340 P CB 0.432 32.107 31.700 -0.041 0.000 0.807 341 R N -0.433 120.021 120.500 -0.077 0.000 2.276 341 R HA 0.089 4.428 4.340 -0.000 0.000 0.203 341 R C 0.680 176.907 176.300 -0.121 0.000 1.017 341 R CA 0.148 56.185 56.100 -0.105 0.000 1.010 341 R CB -0.716 29.509 30.300 -0.125 0.000 0.900 341 R HN 0.044 nan 8.270 nan 0.000 0.469 342 V N 2.061 121.918 119.914 -0.095 0.000 2.485 342 V HA 0.003 4.123 4.120 -0.000 0.000 0.287 342 V C 0.319 176.378 176.094 -0.057 0.000 1.022 342 V CA 0.405 62.650 62.300 -0.091 0.000 1.067 342 V CB 1.087 32.872 31.823 -0.063 0.000 0.967 342 V HN 0.163 nan 8.190 nan 0.000 0.479 343 T N 5.601 120.130 114.554 -0.042 0.000 2.727 343 T HA 0.298 4.648 4.350 -0.000 0.000 0.298 343 T C 0.026 174.797 174.700 0.118 0.000 0.942 343 T CA -0.241 61.903 62.100 0.072 0.000 0.997 343 T CB 0.889 69.879 68.868 0.204 0.000 0.917 343 T HN 0.381 nan 8.240 nan 0.000 0.487 344 V N 5.212 125.154 119.914 0.046 0.000 2.455 344 V HA 0.439 4.559 4.120 -0.000 0.000 0.273 344 V C 0.683 176.792 176.094 0.026 0.000 1.045 344 V CA -0.353 61.954 62.300 0.011 0.000 0.976 344 V CB -0.575 31.224 31.823 -0.040 0.000 0.993 344 V HN 1.214 nan 8.190 nan 0.000 0.475 345 C N 2.159 121.474 119.300 0.024 0.000 3.259 345 C HA 0.491 4.951 4.460 -0.000 0.000 0.344 345 C C -0.884 174.110 174.990 0.007 0.000 1.401 345 C CA -1.117 57.901 59.018 -0.000 0.000 1.219 345 C CB 1.436 29.150 27.740 -0.044 0.000 1.521 345 C HN 0.648 nan 8.230 nan 0.000 0.455 346 D N 1.471 121.878 120.400 0.013 0.000 2.317 346 D HA 0.261 4.901 4.640 -0.000 0.000 0.252 346 D C 1.334 177.665 176.300 0.051 0.000 1.174 346 D CA -0.276 53.759 54.000 0.059 0.000 0.866 346 D CB 1.179 42.032 40.800 0.088 0.000 1.127 346 D HN 0.754 nan 8.370 nan 0.000 0.467 347 M N 2.836 122.482 119.600 0.076 0.000 2.539 347 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 347 M C 1.370 177.875 176.300 0.342 0.000 1.069 347 M CA 1.129 56.498 55.300 0.116 0.000 1.081 347 M CB -0.121 32.610 32.600 0.219 0.000 1.412 347 M HN 0.257 nan 8.290 nan 0.000 0.482 348 A N 0.572 123.645 122.820 0.421 0.000 2.019 348 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 348 A C 1.213 178.909 177.584 0.187 0.000 1.164 348 A CA 1.093 53.368 52.037 0.397 0.000 0.644 348 A CB -0.164 19.027 19.000 0.317 0.000 0.805 348 A HN 0.753 nan 8.150 nan 0.000 0.449 349 Q N 0.017 119.870 119.800 0.089 0.000 2.891 349 Q HA 0.408 4.748 4.340 -0.000 0.000 0.242 349 Q C -1.680 174.250 176.000 -0.117 0.000 0.959 349 Q CA -0.188 55.615 55.803 0.002 0.000 0.707 349 Q CB 1.775 30.515 28.738 0.005 0.000 1.283 349 Q HN 0.145 nan 8.270 nan 0.000 0.480 350 V N 3.775 123.560 119.914 -0.215 0.000 2.481 350 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 350 V C -1.864 174.026 176.094 -0.341 0.000 1.042 350 V CA -1.717 60.256 62.300 -0.545 0.000 0.928 350 V CB 1.752 33.006 31.823 -0.949 0.000 0.986 350 V HN 0.516 nan 8.190 nan 0.000 0.462 351 P HA 0.259 nan 4.420 nan 0.000 0.226 351 P C -0.897 176.366 177.300 -0.062 0.000 1.783 351 P CA 0.203 63.242 63.100 -0.102 0.000 0.980 351 P CB -0.207 31.478 31.700 -0.025 0.000 1.967 352 L N 0.719 121.884 121.223 -0.097 0.000 2.370 352 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 352 L C 1.028 177.877 176.870 -0.035 0.000 1.002 352 L CA -1.159 53.640 54.840 -0.069 0.000 0.818 352 L CB 2.474 44.471 42.059 -0.105 0.000 1.325 352 L HN 0.127 nan 8.230 nan 0.000 0.418 353 E N 0.212 120.402 120.200 -0.016 0.000 2.371 353 E HA 0.149 4.499 4.350 -0.000 0.000 0.257 353 E C -1.136 175.470 176.600 0.010 0.000 1.134 353 E CA -0.901 55.499 56.400 -0.000 0.000 0.919 353 E CB 0.664 30.369 29.700 0.007 0.000 1.025 353 E HN 0.369 nan 8.360 nan 0.000 0.438 354 D N 1.416 121.825 120.400 0.015 0.000 2.506 354 D HA -0.048 4.592 4.640 -0.000 0.000 0.234 354 D C -0.168 176.149 176.300 0.029 0.000 1.143 354 D CA 0.739 54.753 54.000 0.023 0.000 0.871 354 D CB 0.161 40.971 40.800 0.016 0.000 1.190 354 D HN 0.573 nan 8.370 nan 0.000 0.459 355 E N -0.090 120.134 120.200 0.039 0.000 2.252 355 E HA -0.217 4.133 4.350 -0.000 0.000 0.218 355 E C 0.057 176.684 176.600 0.046 0.000 1.253 355 E CA 0.623 57.050 56.400 0.044 0.000 0.705 355 E CB -1.456 28.262 29.700 0.031 0.000 1.172 355 E HN 0.504 nan 8.360 nan 0.000 0.369 356 S N -1.857 113.873 115.700 0.050 0.000 2.540 356 S HA 0.285 4.755 4.470 -0.000 0.000 0.222 356 S C 0.586 175.225 174.600 0.064 0.000 1.008 356 S CA 0.156 58.382 58.200 0.044 0.000 0.939 356 S CB 0.781 63.988 63.200 0.011 0.000 0.865 356 S HN 0.413 nan 8.310 nan 0.000 0.499 357 V N -1.382 118.585 119.914 0.087 0.000 2.962 357 V HA 0.613 4.733 4.120 -0.000 0.000 0.313 357 V C -0.461 175.708 176.094 0.124 0.000 1.099 357 V CA -0.790 61.581 62.300 0.119 0.000 0.971 357 V CB 2.015 33.927 31.823 0.149 0.000 1.028 357 V HN 0.008 nan 8.190 nan 0.000 0.430 358 D N 1.367 121.841 120.400 0.123 0.000 2.301 358 D HA 0.187 4.827 4.640 -0.000 0.000 0.206 358 D C 0.232 176.612 176.300 0.134 0.000 0.979 358 D CA 1.157 55.226 54.000 0.115 0.000 0.874 358 D CB 1.388 42.245 40.800 0.095 0.000 0.968 358 D HN 0.443 nan 8.370 nan 0.000 0.510 359 V N 0.921 120.923 119.914 0.147 0.000 2.623 359 V HA 0.579 4.698 4.120 -0.000 0.000 0.304 359 V C -0.582 175.623 176.094 0.185 0.000 1.054 359 V CA -1.123 61.270 62.300 0.156 0.000 0.882 359 V CB 1.885 33.784 31.823 0.127 0.000 1.002 359 V HN 0.056 nan 8.190 nan 0.000 0.424 360 A N 4.269 127.201 122.820 0.187 0.000 2.317 360 A HA 0.903 5.223 4.320 -0.000 0.000 0.327 360 A C -0.808 176.824 177.584 0.080 0.000 1.178 360 A CA -0.571 51.566 52.037 0.167 0.000 0.817 360 A CB 1.499 20.540 19.000 0.068 0.000 1.189 360 A HN 0.753 nan 8.150 nan 0.000 0.489 361 V N 2.573 122.507 119.914 0.033 0.000 2.483 361 V HA 0.436 4.555 4.120 -0.000 0.000 0.297 361 V C -1.347 174.657 176.094 -0.149 0.000 1.027 361 V CA -0.170 62.146 62.300 0.027 0.000 0.855 361 V CB 1.166 33.037 31.823 0.081 0.000 0.995 361 V HN 0.734 nan 8.190 nan 0.000 0.424 362 F N 3.658 123.705 119.950 0.161 0.000 2.359 362 F HA 0.397 4.924 4.527 0.000 0.000 0.369 362 F C 0.285 176.173 175.800 0.147 0.000 1.084 362 F CA -0.367 57.724 58.000 0.151 0.000 1.096 362 F CB 1.268 40.342 39.000 0.123 0.000 1.335 362 F HN 0.467 nan 8.300 nan 0.000 0.457 363 C N 6.753 126.198 119.300 0.242 0.000 2.206 363 C HA 0.511 4.971 4.460 -0.000 0.000 0.324 363 C C 0.985 176.082 174.990 0.178 0.000 1.120 363 C CA -0.665 58.458 59.018 0.174 0.000 1.546 363 C CB -1.824 25.978 27.740 0.104 0.000 2.023 363 C HN 0.939 nan 8.230 nan 0.000 0.448 364 L N 4.520 125.875 121.223 0.220 0.000 4.040 364 L HA -0.213 4.127 4.340 -0.000 0.000 0.410 364 L C 1.437 178.414 176.870 0.178 0.000 1.187 364 L CA 1.074 56.060 54.840 0.242 0.000 0.956 364 L CB -2.314 39.933 42.059 0.313 0.000 2.022 364 L HN 0.845 nan 8.230 nan 0.000 0.897 365 S N -2.185 113.628 115.700 0.188 0.000 2.540 365 S HA 0.313 4.783 4.470 -0.000 0.000 0.222 365 S C 0.648 175.294 174.600 0.077 0.000 1.008 365 S CA -0.447 57.825 58.200 0.120 0.000 0.939 365 S CB 0.245 63.550 63.200 0.174 0.000 0.865 365 S HN 0.412 nan 8.310 nan 0.000 0.499 366 L N 2.302 123.607 121.223 0.136 0.000 2.376 366 L HA 0.327 4.667 4.340 -0.000 0.000 0.250 366 L C 1.222 178.210 176.870 0.198 0.000 1.335 366 L CA -0.179 54.733 54.840 0.120 0.000 1.214 366 L CB -0.442 41.682 42.059 0.110 0.000 1.395 366 L HN 0.353 nan 8.230 nan 0.000 0.424 367 M N -0.242 119.429 119.600 0.119 0.000 2.398 367 M HA 0.145 4.625 4.480 -0.000 0.000 0.261 367 M C 1.513 177.894 176.300 0.135 0.000 1.125 367 M CA 0.459 55.760 55.300 0.002 0.000 1.183 367 M CB -0.122 32.263 32.600 -0.358 0.000 1.322 367 M HN 0.545 nan 8.290 nan 0.000 0.467 368 G N 0.541 109.488 108.800 0.245 0.000 2.699 368 G HA2 0.117 4.077 3.960 -0.000 0.000 0.246 368 G HA3 0.117 4.077 3.960 -0.000 0.000 0.246 368 G C 0.939 175.931 174.900 0.153 0.000 1.219 368 G CA 0.174 45.403 45.100 0.215 0.000 0.866 368 G HN 0.465 nan 8.290 nan 0.000 0.572 369 T N -2.323 112.260 114.554 0.048 0.000 2.962 369 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 369 T C 1.223 175.868 174.700 -0.092 0.000 1.088 369 T CA 1.126 63.224 62.100 -0.003 0.000 1.127 369 T CB -0.427 68.433 68.868 -0.013 0.000 0.883 369 T HN 0.674 nan 8.240 nan 0.000 0.493 370 N N 0.686 119.260 118.700 -0.209 0.000 3.250 370 N HA 0.365 5.104 4.740 -0.000 0.000 0.307 370 N C 0.779 175.842 175.510 -0.744 0.000 1.355 370 N CA -0.370 52.449 53.050 -0.385 0.000 1.192 370 N CB -0.265 38.009 38.487 -0.355 0.000 1.478 370 N HN 0.232 nan 8.380 nan 0.000 0.543 371 I N 0.152 120.466 120.570 -0.428 0.000 2.394 371 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 371 I C 2.761 178.707 176.117 -0.286 0.000 1.136 371 I CA 0.752 61.864 61.300 -0.312 0.000 1.425 371 I CB -0.127 37.892 38.000 0.032 0.000 1.079 371 I HN 0.435 nan 8.210 nan 0.000 0.425 372 R N 0.855 121.215 120.500 -0.233 0.000 2.096 372 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 372 R C 1.753 177.953 176.300 -0.167 0.000 1.127 372 R CA 1.928 57.928 56.100 -0.166 0.000 0.968 372 R CB -0.216 30.008 30.300 -0.126 0.000 0.861 372 R HN 0.288 nan 8.270 nan 0.000 0.440 373 D N 0.020 120.259 120.400 -0.268 0.000 2.116 373 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 373 D C 1.731 178.012 176.300 -0.032 0.000 0.998 373 D CA 1.555 55.442 54.000 -0.190 0.000 0.836 373 D CB -0.455 40.175 40.800 -0.283 0.000 0.951 373 D HN 0.314 nan 8.370 nan 0.000 0.449 374 F N 0.373 120.328 119.950 0.007 0.000 2.102 374 F HA -0.086 4.440 4.527 -0.000 0.000 0.298 374 F C 2.465 178.254 175.800 -0.019 0.000 1.105 374 F CA 0.265 58.289 58.000 0.040 0.000 1.239 374 F CB -0.332 38.620 39.000 -0.079 0.000 0.991 374 F HN -0.080 nan 8.300 nan 0.000 0.474 375 L N -0.086 121.146 121.223 0.016 0.000 2.093 375 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 375 L C 2.382 179.333 176.870 0.136 0.000 1.085 375 L CA 1.221 56.040 54.840 -0.035 0.000 0.755 375 L CB -0.623 41.342 42.059 -0.155 0.000 0.904 375 L HN 0.173 nan 8.230 nan 0.000 0.435 376 E N -0.025 120.232 120.200 0.096 0.000 2.110 376 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 376 E C 1.990 178.665 176.600 0.124 0.000 0.988 376 E CA 1.156 57.614 56.400 0.098 0.000 0.804 376 E CB 0.085 29.805 29.700 0.034 0.000 0.745 376 E HN 0.363 nan 8.360 nan 0.000 0.458 377 E N 1.102 121.398 120.200 0.160 0.000 2.106 377 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 377 E C 1.847 178.586 176.600 0.232 0.000 0.984 377 E CA 1.229 57.751 56.400 0.203 0.000 0.806 377 E CB -0.169 29.702 29.700 0.286 0.000 0.750 377 E HN 0.202 nan 8.360 nan 0.000 0.458 378 A N 1.209 124.129 122.820 0.167 0.000 1.883 378 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 378 A C 2.230 179.964 177.584 0.250 0.000 1.186 378 A CA 1.820 53.911 52.037 0.089 0.000 0.624 378 A CB -1.026 17.992 19.000 0.030 0.000 0.822 378 A HN 0.402 nan 8.150 nan 0.000 0.444 379 N N 0.084 118.972 118.700 0.312 0.000 2.036 379 N HA -0.237 4.503 4.740 -0.000 0.000 0.195 379 N C 2.010 177.568 175.510 0.080 0.000 1.037 379 N CA 1.934 55.083 53.050 0.165 0.000 0.855 379 N CB -0.439 38.043 38.487 -0.008 0.000 1.033 379 N HN 0.603 nan 8.380 nan 0.000 0.423 380 R N 0.536 121.089 120.500 0.088 0.000 2.096 380 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 380 R C 2.206 178.554 176.300 0.079 0.000 1.139 380 R CA 2.154 58.292 56.100 0.063 0.000 0.952 380 R CB -0.271 30.068 30.300 0.065 0.000 0.854 380 R HN 0.280 nan 8.270 nan 0.000 0.436 381 V N -0.815 119.177 119.914 0.129 0.000 2.871 381 V HA 0.129 4.249 4.120 -0.000 0.000 0.256 381 V C 1.228 177.398 176.094 0.127 0.000 1.082 381 V CA 0.544 62.920 62.300 0.126 0.000 1.105 381 V CB -0.455 31.473 31.823 0.174 0.000 0.713 381 V HN 0.061 nan 8.190 nan 0.000 0.473 382 L N 1.809 123.120 121.223 0.146 0.000 2.453 382 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 382 L C 0.787 177.711 176.870 0.090 0.000 1.182 382 L CA 0.170 55.094 54.840 0.141 0.000 0.858 382 L CB 0.504 42.673 42.059 0.184 0.000 1.120 382 L HN 0.245 nan 8.230 nan 0.000 0.474 383 K N 3.872 124.324 120.400 0.087 0.000 2.276 383 K HA 0.183 4.503 4.320 -0.000 0.000 0.259 383 K C -2.246 174.386 176.600 0.053 0.000 1.001 383 K CA -1.529 54.795 56.287 0.062 0.000 0.927 383 K CB 0.061 32.599 32.500 0.064 0.000 0.969 383 K HN 0.286 nan 8.250 nan 0.000 0.490 384 P HA -0.056 nan 4.420 nan 0.000 0.265 384 P C 0.367 177.690 177.300 0.039 0.000 1.193 384 P CA 0.715 63.828 63.100 0.021 0.000 0.765 384 P CB 0.432 32.140 31.700 0.013 0.000 0.823 385 G N 1.941 110.766 108.800 0.042 0.000 2.155 385 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.257 385 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.257 385 G C 0.672 175.631 174.900 0.097 0.000 0.983 385 G CA -0.063 45.077 45.100 0.066 0.000 0.676 385 G HN 0.887 nan 8.290 nan 0.000 0.528 386 G N -1.085 107.782 108.800 0.111 0.000 2.667 386 G HA2 0.481 4.441 3.960 -0.000 0.000 0.250 386 G HA3 0.481 4.441 3.960 -0.000 0.000 0.250 386 G C 0.079 175.096 174.900 0.195 0.000 1.212 386 G CA -0.319 44.867 45.100 0.142 0.000 0.874 386 G HN 0.797 nan 8.290 nan 0.000 0.561 387 L N 0.603 121.941 121.223 0.192 0.000 2.282 387 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 387 L C -0.969 176.044 176.870 0.239 0.000 1.033 387 L CA -0.887 54.079 54.840 0.210 0.000 0.807 387 L CB 1.497 43.652 42.059 0.159 0.000 1.209 387 L HN 0.406 nan 8.230 nan 0.000 0.423 388 L N 5.852 127.244 121.223 0.282 0.000 2.287 388 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 388 L C -0.866 176.188 176.870 0.306 0.000 1.022 388 L CA -0.094 54.898 54.840 0.253 0.000 0.814 388 L CB 1.088 43.202 42.059 0.092 0.000 1.217 388 L HN 0.478 nan 8.230 nan 0.000 0.420 389 K N 4.667 125.229 120.400 0.270 0.000 2.307 389 K HA 0.661 4.981 4.320 -0.000 0.000 0.263 389 K C -1.435 175.371 176.600 0.343 0.000 0.973 389 K CA -0.753 55.694 56.287 0.268 0.000 0.846 389 K CB 2.227 34.837 32.500 0.183 0.000 1.100 389 K HN 0.443 nan 8.250 nan 0.000 0.438 390 V N 2.062 122.220 119.914 0.407 0.000 2.540 390 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 390 V C -0.610 175.639 176.094 0.259 0.000 1.035 390 V CA -0.875 61.697 62.300 0.454 0.000 0.873 390 V CB 1.670 33.920 31.823 0.712 0.000 0.992 390 V HN 0.889 nan 8.190 nan 0.000 0.428 391 A N 3.578 126.535 122.820 0.228 0.000 2.355 391 A HA 0.968 5.288 4.320 -0.000 0.000 0.317 391 A C -0.803 176.919 177.584 0.230 0.000 1.094 391 A CA -0.459 51.668 52.037 0.150 0.000 0.764 391 A CB 1.751 20.771 19.000 0.034 0.000 1.230 391 A HN 0.683 nan 8.150 nan 0.000 0.448 392 E N 0.832 121.193 120.200 0.268 0.000 2.392 392 E HA 0.463 4.813 4.350 -0.000 0.000 0.279 392 E C -1.207 175.559 176.600 0.277 0.000 0.964 392 E CA -0.611 55.964 56.400 0.292 0.000 0.777 392 E CB 2.057 31.945 29.700 0.314 0.000 1.249 392 E HN 0.431 nan 8.360 nan 0.000 0.449 393 V N 3.185 123.204 119.914 0.175 0.000 2.529 393 V HA 0.017 4.137 4.120 -0.000 0.000 0.292 393 V C 1.609 177.655 176.094 -0.080 0.000 1.028 393 V CA 1.044 63.387 62.300 0.072 0.000 1.074 393 V CB 0.716 32.574 31.823 0.058 0.000 0.958 393 V HN 0.815 nan 8.190 nan 0.000 0.481 394 S N 3.255 118.773 115.700 -0.305 0.000 2.402 394 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 394 S C 2.014 176.517 174.600 -0.162 0.000 1.021 394 S CA 1.091 58.908 58.200 -0.638 0.000 0.974 394 S CB -0.513 61.831 63.200 -1.427 0.000 0.800 394 S HN 0.995 nan 8.310 nan 0.000 0.484 395 S N 2.461 118.058 115.700 -0.171 0.000 2.442 395 S HA -0.051 4.419 4.470 -0.000 0.000 0.236 395 S C 1.815 176.347 174.600 -0.113 0.000 1.007 395 S CA 0.404 58.541 58.200 -0.106 0.000 0.965 395 S CB -0.567 62.557 63.200 -0.127 0.000 0.773 395 S HN 0.544 nan 8.310 nan 0.000 0.504 396 R N -0.012 120.356 120.500 -0.220 0.000 2.235 396 R HA 0.173 4.513 4.340 -0.000 0.000 0.213 396 R C -0.442 175.623 176.300 -0.392 0.000 1.059 396 R CA 0.308 56.185 56.100 -0.372 0.000 0.997 396 R CB -0.280 29.695 30.300 -0.541 0.000 0.884 396 R HN 0.476 nan 8.270 nan 0.000 0.462 397 F N 0.825 120.766 119.950 -0.014 0.000 2.420 397 F HA 0.154 4.681 4.527 -0.000 0.000 0.352 397 F C 1.824 177.665 175.800 0.069 0.000 1.108 397 F CA -0.138 57.900 58.000 0.063 0.000 1.162 397 F CB 0.831 39.951 39.000 0.201 0.000 1.118 397 F HN 0.039 nan 8.300 nan 0.000 0.510 398 E N 1.573 121.896 120.200 0.205 0.000 2.008 398 E HA -0.105 4.244 4.350 -0.000 0.000 0.191 398 E C 0.207 176.912 176.600 0.175 0.000 0.986 398 E CA 1.662 58.148 56.400 0.144 0.000 0.807 398 E CB -0.201 29.557 29.700 0.097 0.000 0.766 398 E HN 0.559 nan 8.360 nan 0.000 0.450 399 D N -0.744 119.771 120.400 0.192 0.000 2.549 399 D HA 0.252 4.892 4.640 -0.000 0.000 0.251 399 D C 1.170 177.589 176.300 0.198 0.000 1.153 399 D CA 0.167 54.261 54.000 0.157 0.000 0.861 399 D CB 1.810 42.668 40.800 0.097 0.000 1.207 399 D HN 0.197 nan 8.370 nan 0.000 0.543 400 V N 3.256 123.252 119.914 0.137 0.000 2.490 400 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 400 V C 2.058 178.158 176.094 0.009 0.000 1.061 400 V CA 1.223 63.531 62.300 0.012 0.000 1.064 400 V CB -0.637 31.026 31.823 -0.267 0.000 0.670 400 V HN 0.413 nan 8.190 nan 0.000 0.461 401 R N 0.523 121.022 120.500 -0.002 0.000 2.096 401 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 401 R C 2.479 178.793 176.300 0.024 0.000 1.127 401 R CA 1.914 58.005 56.100 -0.013 0.000 0.968 401 R CB -0.815 29.475 30.300 -0.018 0.000 0.861 401 R HN 0.605 nan 8.270 nan 0.000 0.440 402 T N 0.748 115.345 114.554 0.072 0.000 2.821 402 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 402 T C 1.308 176.071 174.700 0.104 0.000 1.046 402 T CA 1.085 63.231 62.100 0.078 0.000 1.139 402 T CB -0.255 68.671 68.868 0.096 0.000 0.871 402 T HN 0.167 nan 8.240 nan 0.000 0.454 403 F N 1.816 121.797 119.950 0.052 0.000 2.102 403 F HA 0.000 4.527 4.527 -0.001 0.000 0.298 403 F C 1.903 177.681 175.800 -0.036 0.000 1.105 403 F CA 1.136 59.176 58.000 0.067 0.000 1.239 403 F CB -0.451 38.702 39.000 0.256 0.000 0.991 403 F HN 0.034 nan 8.300 nan 0.000 0.474 404 L N -0.088 121.103 121.223 -0.052 0.000 2.046 404 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 404 L C 2.646 179.459 176.870 -0.095 0.000 1.077 404 L CA 1.403 56.183 54.840 -0.101 0.000 0.747 404 L CB -0.730 41.269 42.059 -0.099 0.000 0.896 404 L HN 0.062 nan 8.230 nan 0.000 0.432 405 R N -0.011 120.446 120.500 -0.072 0.000 2.120 405 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 405 R C 2.404 178.639 176.300 -0.108 0.000 1.123 405 R CA 1.228 57.293 56.100 -0.059 0.000 0.975 405 R CB -0.420 29.861 30.300 -0.032 0.000 0.866 405 R HN 0.366 nan 8.270 nan 0.000 0.446 406 A N 0.754 123.469 122.820 -0.176 0.000 1.898 406 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 406 A C 2.351 179.760 177.584 -0.293 0.000 1.181 406 A CA 1.251 53.158 52.037 -0.217 0.000 0.620 406 A CB -0.478 18.380 19.000 -0.237 0.000 0.819 406 A HN 0.100 nan 8.150 nan 0.000 0.442 407 V N -0.391 119.231 119.914 -0.487 0.000 2.407 407 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 407 V C 2.679 178.620 176.094 -0.255 0.000 1.055 407 V CA 2.427 64.386 62.300 -0.568 0.000 1.049 407 V CB -1.357 29.811 31.823 -1.092 0.000 0.662 407 V HN 0.588 nan 8.190 nan 0.000 0.455 408 T N -0.291 114.174 114.554 -0.148 0.000 2.685 408 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 408 T C 1.830 176.528 174.700 -0.004 0.000 1.034 408 T CA 1.824 63.926 62.100 0.003 0.000 1.149 408 T CB -0.284 68.596 68.868 0.018 0.000 0.860 408 T HN 0.508 nan 8.240 nan 0.000 0.449 409 K N 0.532 120.903 120.400 -0.047 0.000 2.442 409 K HA 0.132 4.452 4.320 -0.000 0.000 0.198 409 K C 1.508 178.081 176.600 -0.045 0.000 1.042 409 K CA 0.551 56.810 56.287 -0.047 0.000 0.958 409 K CB -0.041 32.424 32.500 -0.058 0.000 0.766 409 K HN 0.354 nan 8.250 nan 0.000 0.474 410 L N -0.061 121.153 121.223 -0.015 0.000 2.612 410 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 410 L C 0.590 177.372 176.870 -0.146 0.000 1.140 410 L CA 0.011 54.851 54.840 0.001 0.000 0.896 410 L CB -0.060 42.071 42.059 0.121 0.000 1.065 410 L HN 0.342 nan 8.230 nan 0.000 0.447 411 G N 0.232 108.921 108.800 -0.185 0.000 2.270 411 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.224 411 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.224 411 G C -0.414 174.104 174.900 -0.636 0.000 1.079 411 G CA -0.563 44.321 45.100 -0.361 0.000 0.807 411 G HN 0.182 nan 8.290 nan 0.000 0.492 412 F N -0.706 119.214 119.950 -0.051 0.000 2.613 412 F HA 0.743 5.269 4.527 -0.001 0.000 0.314 412 F C 0.227 176.066 175.800 0.064 0.000 1.075 412 F CA -0.992 57.008 58.000 0.001 0.000 0.945 412 F CB 2.178 41.121 39.000 -0.095 0.000 1.310 412 F HN 0.166 nan 8.300 nan 0.000 0.467 413 K N 1.859 122.467 120.400 0.347 0.000 2.324 413 K HA 0.646 4.966 4.320 -0.000 0.000 0.253 413 K C -1.394 175.402 176.600 0.326 0.000 0.932 413 K CA -0.769 55.673 56.287 0.259 0.000 0.799 413 K CB 2.095 34.686 32.500 0.151 0.000 1.154 413 K HN 0.632 nan 8.250 nan 0.000 0.425 414 I N 5.018 125.735 120.570 0.245 0.000 2.533 414 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 414 I C 0.320 176.444 176.117 0.012 0.000 1.109 414 I CA 0.237 61.572 61.300 0.059 0.000 1.412 414 I CB 1.253 39.236 38.000 -0.028 0.000 1.396 414 I HN 0.674 nan 8.210 nan 0.000 0.543 415 V N 5.399 125.293 119.914 -0.034 0.000 2.581 415 V HA 0.231 4.351 4.120 -0.000 0.000 0.240 415 V C 0.654 176.731 176.094 -0.029 0.000 1.054 415 V CA 1.157 63.457 62.300 -0.001 0.000 1.076 415 V CB -0.487 31.356 31.823 0.034 0.000 0.748 415 V HN 0.865 nan 8.190 nan 0.000 0.474 416 S N 0.164 115.823 115.700 -0.070 0.000 2.636 416 S HA 0.689 5.159 4.470 -0.000 0.000 0.268 416 S C -1.383 173.180 174.600 -0.063 0.000 1.159 416 S CA -0.892 57.277 58.200 -0.051 0.000 0.815 416 S CB 2.500 65.690 63.200 -0.016 0.000 1.130 416 S HN 0.557 nan 8.310 nan 0.000 0.471 417 K N -0.059 120.327 120.400 -0.024 0.000 2.568 417 K HA 0.679 4.999 4.320 -0.000 0.000 0.273 417 K C -2.421 174.170 176.600 -0.015 0.000 0.951 417 K CA -0.725 55.573 56.287 0.019 0.000 0.854 417 K CB 1.911 34.463 32.500 0.086 0.000 1.424 417 K HN 0.502 nan 8.250 nan 0.000 0.427 418 D N 3.049 123.432 120.400 -0.028 0.000 2.473 418 D HA 0.287 4.927 4.640 -0.000 0.000 0.253 418 D C -0.378 175.880 176.300 -0.070 0.000 1.233 418 D CA -0.608 53.369 54.000 -0.038 0.000 0.908 418 D CB 1.190 41.992 40.800 0.003 0.000 1.170 418 D HN 0.678 nan 8.370 nan 0.000 0.558 419 L N 3.166 124.315 121.223 -0.123 0.000 2.872 419 L HA 0.161 4.501 4.340 -0.000 0.000 0.245 419 L C 1.885 178.735 176.870 -0.034 0.000 1.211 419 L CA 0.024 54.756 54.840 -0.180 0.000 1.013 419 L CB 0.243 41.989 42.059 -0.521 0.000 1.326 419 L HN 0.394 nan 8.230 nan 0.000 0.525 420 T N -4.632 109.887 114.554 -0.058 0.000 3.054 420 T HA 0.037 4.387 4.350 -0.000 0.000 0.259 420 T C 1.035 175.663 174.700 -0.120 0.000 1.092 420 T CA -0.002 62.055 62.100 -0.072 0.000 1.121 420 T CB 0.053 68.882 68.868 -0.065 0.000 0.912 420 T HN 0.105 nan 8.240 nan 0.000 0.489 421 N N 1.184 119.752 118.700 -0.221 0.000 2.513 421 N HA 0.300 5.040 4.740 -0.000 0.000 0.274 421 N C 1.165 176.426 175.510 -0.413 0.000 1.189 421 N CA 0.063 52.881 53.050 -0.387 0.000 0.975 421 N CB 1.714 39.754 38.487 -0.745 0.000 1.157 421 N HN 0.150 nan 8.380 nan 0.000 0.465 422 S N 1.438 116.871 115.700 -0.445 0.000 2.338 422 S HA -0.099 4.370 4.470 -0.000 0.000 0.218 422 S C 1.462 175.669 174.600 -0.654 0.000 1.032 422 S CA 1.032 58.926 58.200 -0.509 0.000 0.999 422 S CB -0.330 62.495 63.200 -0.625 0.000 0.905 422 S HN 0.619 nan 8.310 nan 0.000 0.439 423 H N -0.141 118.542 119.070 -0.646 0.000 2.436 423 H HA 0.162 4.718 4.556 -0.000 0.000 0.294 423 H C 0.338 175.314 175.328 -0.587 0.000 1.048 423 H CA 1.062 56.641 56.048 -0.782 0.000 1.353 423 H CB -0.042 28.756 29.762 -1.607 0.000 1.414 423 H HN 0.568 nan 8.280 nan 0.000 0.536 424 F N -1.547 118.156 119.950 -0.412 0.000 2.588 424 F HA 0.549 5.076 4.527 0.000 0.000 0.310 424 F C -1.202 174.484 175.800 -0.189 0.000 1.082 424 F CA -1.888 55.948 58.000 -0.274 0.000 0.929 424 F CB 0.823 39.811 39.000 -0.020 0.000 1.254 424 F HN -0.319 nan 8.300 nan 0.000 0.455 425 F N 2.260 122.236 119.950 0.044 0.000 2.425 425 F HA 0.640 5.167 4.527 -0.000 0.000 0.331 425 F C -0.629 174.974 175.800 -0.329 0.000 1.085 425 F CA -1.290 56.554 58.000 -0.259 0.000 1.028 425 F CB 1.881 40.578 39.000 -0.505 0.000 1.177 425 F HN 0.381 nan 8.300 nan 0.000 0.487 426 L N 3.546 124.664 121.223 -0.175 0.000 2.341 426 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 426 L C -1.387 175.263 176.870 -0.367 0.000 1.005 426 L CA -0.814 53.915 54.840 -0.185 0.000 0.818 426 L CB 1.015 43.134 42.059 0.099 0.000 1.259 426 L HN 0.363 nan 8.230 nan 0.000 0.418 427 F N 2.184 122.197 119.950 0.106 0.000 2.540 427 F HA 0.491 5.017 4.527 -0.000 0.000 0.317 427 F C -0.384 175.329 175.800 -0.144 0.000 1.104 427 F CA -0.957 56.975 58.000 -0.113 0.000 0.913 427 F CB 1.842 40.741 39.000 -0.168 0.000 1.170 427 F HN 0.328 nan 8.300 nan 0.000 0.450 428 D N 2.695 123.034 120.400 -0.101 0.000 2.308 428 D HA 0.522 5.162 4.640 -0.000 0.000 0.242 428 D C -0.961 175.182 176.300 -0.262 0.000 1.059 428 D CA -0.096 53.867 54.000 -0.062 0.000 0.830 428 D CB 1.378 42.185 40.800 0.012 0.000 1.161 428 D HN 0.153 nan 8.370 nan 0.000 0.494 429 F N 0.422 120.446 119.950 0.125 0.000 2.561 429 F HA 0.436 4.963 4.527 -0.000 0.000 0.321 429 F C 0.339 176.254 175.800 0.192 0.000 1.065 429 F CA -1.059 57.014 58.000 0.122 0.000 0.934 429 F CB 1.733 40.745 39.000 0.020 0.000 1.215 429 F HN 0.025 nan 8.300 nan 0.000 0.471 430 Q N 2.396 122.456 119.800 0.432 0.000 2.331 430 Q HA 0.269 4.609 4.340 -0.000 0.000 0.267 430 Q C -0.717 175.503 176.000 0.368 0.000 1.006 430 Q CA -0.994 55.010 55.803 0.335 0.000 0.818 430 Q CB 1.664 30.522 28.738 0.200 0.000 1.276 430 Q HN 0.624 nan 8.270 nan 0.000 0.450 431 K N 1.979 122.566 120.400 0.312 0.000 2.484 431 K HA -0.003 4.317 4.320 -0.000 0.000 0.280 431 K C 0.321 176.903 176.600 -0.031 0.000 1.013 431 K CA 1.009 57.302 56.287 0.009 0.000 1.029 431 K CB 0.527 33.009 32.500 -0.029 0.000 0.902 431 K HN 0.818 nan 8.250 nan 0.000 0.481 432 T N 0.307 114.787 114.554 -0.124 0.000 2.955 432 T HA 0.354 4.704 4.350 -0.000 0.000 0.251 432 T C 0.731 175.371 174.700 -0.100 0.000 1.002 432 T CA 0.126 62.185 62.100 -0.069 0.000 0.970 432 T CB 0.642 69.488 68.868 -0.036 0.000 1.091 432 T HN 0.696 nan 8.240 nan 0.000 0.495 433 G N 1.690 110.384 108.800 -0.176 0.000 2.336 433 G HA2 0.480 4.440 3.960 -0.000 0.000 0.286 433 G HA3 0.480 4.440 3.960 -0.000 0.000 0.286 433 G C -3.270 171.513 174.900 -0.195 0.000 1.269 433 G CA -0.681 44.332 45.100 -0.145 0.000 0.873 433 G HN 0.131 nan 8.290 nan 0.000 0.494 434 P HA 0.409 nan 4.420 nan 0.000 0.276 434 P C -2.708 174.510 177.300 -0.136 0.000 1.261 434 P CA -1.160 61.862 63.100 -0.129 0.000 0.800 434 P CB -0.067 31.586 31.700 -0.079 0.000 1.066 435 P HA -0.017 nan 4.420 nan 0.000 0.266 435 P C 0.581 177.839 177.300 -0.070 0.000 1.193 435 P CA 0.517 63.563 63.100 -0.090 0.000 0.770 435 P CB 0.065 31.727 31.700 -0.063 0.000 0.836 436 L N 1.156 122.342 121.223 -0.061 0.000 2.728 436 L HA 0.301 4.641 4.340 -0.000 0.000 0.238 436 L C 0.255 177.101 176.870 -0.039 0.000 1.143 436 L CA -0.058 54.754 54.840 -0.047 0.000 0.937 436 L CB -0.965 41.069 42.059 -0.043 0.000 1.225 436 L HN 0.088 nan 8.230 nan 0.000 0.507 437 V N -2.203 117.686 119.914 -0.041 0.000 2.769 437 V HA 0.985 5.105 4.120 -0.000 0.000 0.312 437 V C 0.556 176.628 176.094 -0.036 0.000 1.061 437 V CA -0.188 62.090 62.300 -0.036 0.000 0.931 437 V CB 1.316 33.117 31.823 -0.038 0.000 1.010 437 V HN 0.116 nan 8.190 nan 0.000 0.433 438 G N 2.733 111.514 108.800 -0.031 0.000 2.599 438 G HA2 0.524 4.484 3.960 -0.000 0.000 0.264 438 G HA3 0.524 4.484 3.960 -0.000 0.000 0.264 438 G C -1.128 173.754 174.900 -0.031 0.000 1.200 438 G CA -0.873 44.209 45.100 -0.030 0.000 0.896 438 G HN 0.720 nan 8.290 nan 0.000 0.536 439 P HA -0.030 nan 4.420 nan 0.000 0.223 439 P C 1.433 178.714 177.300 -0.032 0.000 1.144 439 P CA 1.729 64.809 63.100 -0.033 0.000 0.783 439 P CB 0.117 31.800 31.700 -0.029 0.000 0.771 440 K N -0.148 120.235 120.400 -0.028 0.000 2.459 440 K HA 0.361 4.681 4.320 -0.000 0.000 0.193 440 K C 1.327 177.911 176.600 -0.027 0.000 1.030 440 K CA 0.648 56.920 56.287 -0.026 0.000 1.026 440 K CB -0.967 31.519 32.500 -0.022 0.000 0.809 440 K HN 0.359 nan 8.250 nan 0.000 0.504 441 A N 0.530 123.332 122.820 -0.030 0.000 2.511 441 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 441 A C 1.778 179.342 177.584 -0.033 0.000 1.069 441 A CA 0.512 52.531 52.037 -0.031 0.000 0.763 441 A CB 0.001 18.980 19.000 -0.035 0.000 1.001 441 A HN 0.738 nan 8.150 nan 0.000 0.498 442 Q N 2.226 122.009 119.800 -0.028 0.000 2.046 442 Q HA 0.107 4.447 4.340 -0.000 0.000 0.200 442 Q C 1.033 177.015 176.000 -0.030 0.000 0.975 442 Q CA 1.357 57.144 55.803 -0.026 0.000 0.836 442 Q CB -0.809 27.917 28.738 -0.019 0.000 0.896 442 Q HN 1.445 nan 8.270 nan 0.000 0.428 443 L N 1.301 122.504 121.223 -0.033 0.000 3.879 443 L HA -0.227 4.113 4.340 -0.000 0.000 0.481 443 L C 1.310 178.166 176.870 -0.022 0.000 1.232 443 L CA 0.994 55.810 54.840 -0.039 0.000 0.736 443 L CB -3.134 38.888 42.059 -0.061 0.000 1.511 443 L HN 0.473 nan 8.230 nan 0.000 0.830 444 S N 0.186 115.881 115.700 -0.008 0.000 2.387 444 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 444 S C 1.947 176.568 174.600 0.035 0.000 1.035 444 S CA 1.566 59.772 58.200 0.010 0.000 1.014 444 S CB -0.076 63.131 63.200 0.012 0.000 0.836 444 S HN 0.808 nan 8.310 nan 0.000 0.466 445 G N 1.212 110.030 108.800 0.031 0.000 2.499 445 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.221 445 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.221 445 G C 1.162 176.143 174.900 0.135 0.000 1.109 445 G CA 0.517 45.659 45.100 0.070 0.000 0.749 445 G HN 0.482 nan 8.290 nan 0.000 0.568 446 L N -0.074 121.190 121.223 0.068 0.000 2.395 446 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 446 L C 2.216 179.222 176.870 0.227 0.000 1.130 446 L CA 0.275 55.200 54.840 0.142 0.000 0.826 446 L CB -0.657 41.400 42.059 -0.004 0.000 0.941 446 L HN 0.407 nan 8.230 nan 0.000 0.451 447 Q N 1.661 121.538 119.800 0.129 0.000 2.255 447 Q HA 0.363 4.703 4.340 -0.000 0.000 0.280 447 Q C -0.504 175.534 176.000 0.064 0.000 1.068 447 Q CA 0.548 56.397 55.803 0.076 0.000 0.911 447 Q CB -0.233 28.530 28.738 0.041 0.000 1.157 447 Q HN 0.379 nan 8.270 nan 0.000 0.380 448 L N 2.071 123.291 121.223 -0.007 0.000 2.334 448 L HA 0.420 4.759 4.340 -0.000 0.000 0.273 448 L C 0.281 177.073 176.870 -0.131 0.000 1.013 448 L CA -1.092 53.662 54.840 -0.144 0.000 0.816 448 L CB 2.260 44.144 42.059 -0.290 0.000 1.278 448 L HN 0.794 nan 8.230 nan 0.000 0.431 449 Q N 2.170 121.861 119.800 -0.181 0.000 2.293 449 Q HA 0.277 4.617 4.340 -0.000 0.000 0.251 449 Q C -2.313 173.522 176.000 -0.275 0.000 0.930 449 Q CA -1.694 54.009 55.803 -0.167 0.000 0.893 449 Q CB 0.456 29.108 28.738 -0.143 0.000 1.215 449 Q HN 0.282 nan 8.270 nan 0.000 0.425 450 P HA -0.081 nan 4.420 nan 0.000 0.266 450 P C -0.951 175.971 177.300 -0.630 0.000 1.195 450 P CA -0.177 62.604 63.100 -0.533 0.000 0.768 450 P CB 0.469 32.023 31.700 -0.243 0.000 0.838 451 C N 5.505 124.178 119.300 -1.045 0.000 2.265 451 C HA 0.355 4.815 4.460 -0.000 0.000 0.332 451 C C 1.070 175.744 174.990 -0.527 0.000 1.248 451 C CA -0.308 58.301 59.018 -0.682 0.000 1.727 451 C CB -1.768 25.578 27.740 -0.656 0.000 2.348 451 C HN 0.534 nan 8.230 nan 0.000 0.519 452 L N 6.273 127.327 121.223 -0.281 0.000 2.769 452 L HA 0.328 4.668 4.340 -0.000 0.000 0.240 452 L C 0.032 176.987 176.870 0.141 0.000 1.163 452 L CA -0.357 54.455 54.840 -0.047 0.000 0.962 452 L CB -0.961 41.086 42.059 -0.019 0.000 1.258 452 L HN 0.814 nan 8.230 nan 0.000 0.513 453 Y N 0.000 120.363 120.300 0.105 0.000 2.660 453 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 453 Y CA 0.000 58.193 58.100 0.154 0.000 1.940 453 Y CB 0.000 38.601 38.460 0.235 0.000 1.050 453 Y HN 0.000 nan 8.280 nan 0.000 0.758