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 3emu_1_A DATA FIRST_RESID 307 DATA SEQUENCE TFPTLSPTQI IQYIHLGSFL NAHNVDYIHN NNISSILLVG XXXXXXXKDQ DATA SEQUENCE CDILRLDIVS EEGHQLYDSI PNAIKFIIRS IQRKEGVLII SGTGVNKAPA DATA SEQUENCE IVIAFLMYYQ RLSFINAFNK VQGLYPLIDI ESGFILQLKL FEKKLEKMNS DATA SEQUENCE E 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 307 T HA 0.000 nan 4.350 nan 0.000 0.228 307 T C 0.000 174.631 174.700 -0.115 0.000 1.109 307 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 307 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 308 F N 2.249 122.193 119.950 -0.010 0.000 2.171 308 F HA 0.126 4.655 4.527 0.004 0.000 0.300 308 F C -0.777 175.016 175.800 -0.012 0.000 1.090 308 F CA 1.308 59.304 58.000 -0.007 0.000 1.293 308 F CB -1.186 37.814 39.000 -0.000 0.000 1.013 308 F HN 0.268 nan 8.300 nan 0.000 0.486 309 P HA -0.187 nan 4.420 nan 0.000 0.216 309 P C 1.690 178.996 177.300 0.008 0.000 1.150 309 P CA 2.355 65.492 63.100 0.061 0.000 0.843 309 P CB -0.537 31.177 31.700 0.023 0.000 0.787 310 T N -2.964 111.580 114.554 -0.017 0.000 2.897 310 T HA -0.136 4.216 4.350 0.004 0.000 0.271 310 T C 1.576 176.257 174.700 -0.031 0.000 1.084 310 T CA 1.021 63.099 62.100 -0.037 0.000 1.123 310 T CB -1.196 67.643 68.868 -0.048 0.000 0.865 310 T HN 0.093 nan 8.240 nan 0.000 0.496 311 L N 0.404 121.617 121.223 -0.017 0.000 2.554 311 L HA 0.256 4.599 4.340 0.004 0.000 0.226 311 L C 0.692 177.539 176.870 -0.039 0.000 1.137 311 L CA 0.008 54.839 54.840 -0.014 0.000 0.863 311 L CB -0.023 42.048 42.059 0.020 0.000 0.985 311 L HN 0.173 nan 8.230 nan 0.000 0.451 312 S N -0.753 114.908 115.700 -0.066 0.000 2.500 312 S HA 0.476 4.948 4.470 0.004 0.000 0.301 312 S C -2.335 172.101 174.600 -0.273 0.000 1.092 312 S CA -1.107 56.968 58.200 -0.209 0.000 1.030 312 S CB 2.174 65.322 63.200 -0.086 0.000 1.031 312 S HN -0.164 nan 8.310 nan 0.000 0.483 313 P HA 0.187 nan 4.420 nan 0.000 0.270 313 P C -0.729 176.518 177.300 -0.088 0.000 1.227 313 P CA -0.216 62.695 63.100 -0.314 0.000 0.788 313 P CB 0.297 31.751 31.700 -0.410 0.000 0.926 314 T N 1.159 115.802 114.554 0.149 0.000 2.771 314 T HA 0.263 4.615 4.350 0.004 0.000 0.281 314 T C -0.273 174.539 174.700 0.186 0.000 0.982 314 T CA -0.507 61.727 62.100 0.223 0.000 0.978 314 T CB 0.662 69.728 68.868 0.331 0.000 0.930 314 T HN 0.347 nan 8.240 nan 0.000 0.447 315 Q N 3.398 123.298 119.800 0.167 0.000 2.296 315 Q HA 0.208 4.551 4.340 0.004 0.000 0.262 315 Q C 0.265 176.197 176.000 -0.113 0.000 0.981 315 Q CA -0.458 55.274 55.803 -0.118 0.000 0.905 315 Q CB 0.390 29.042 28.738 -0.143 0.000 1.186 315 Q HN 0.526 nan 8.270 nan 0.000 0.399 316 I N 4.531 124.993 120.570 -0.180 0.000 2.685 316 I HA 0.100 4.272 4.170 0.004 0.000 0.251 316 I C 1.131 177.202 176.117 -0.077 0.000 1.102 316 I CA 0.912 62.152 61.300 -0.100 0.000 1.442 316 I CB -0.413 37.527 38.000 -0.099 0.000 1.194 316 I HN 0.713 nan 8.210 nan 0.000 0.448 317 I N -2.425 118.083 120.570 -0.103 0.000 3.354 317 I HA 0.366 4.539 4.170 0.004 0.000 0.316 317 I C -0.027 175.992 176.117 -0.164 0.000 1.182 317 I CA -0.977 60.278 61.300 -0.075 0.000 0.942 317 I CB 1.743 39.759 38.000 0.027 0.000 1.299 317 I HN -0.062 nan 8.210 nan 0.000 0.473 318 Q N 1.224 120.914 119.800 -0.184 0.000 2.315 318 Q HA 0.047 4.390 4.340 0.004 0.000 0.289 318 Q C -0.854 174.940 176.000 -0.344 0.000 1.044 318 Q CA 0.592 56.170 55.803 -0.375 0.000 0.920 318 Q CB 0.173 28.605 28.738 -0.509 0.000 1.214 318 Q HN 0.748 nan 8.270 nan 0.000 0.392 319 Y N 0.262 120.520 120.300 -0.070 0.000 4.897 319 Y HA -0.260 4.293 4.550 0.004 0.000 0.263 319 Y C -0.387 175.476 175.900 -0.063 0.000 0.945 319 Y CA 0.353 58.434 58.100 -0.032 0.000 1.858 319 Y CB -1.377 37.049 38.460 -0.056 0.000 1.296 319 Y HN 0.506 nan 8.280 nan 0.000 0.490 320 I N 1.829 122.328 120.570 -0.118 0.000 2.389 320 I HA 0.339 4.512 4.170 0.004 0.000 0.288 320 I C 0.255 176.194 176.117 -0.297 0.000 0.999 320 I CA -0.566 60.641 61.300 -0.154 0.000 1.129 320 I CB 1.219 39.109 38.000 -0.183 0.000 1.288 320 I HN 0.146 nan 8.210 nan 0.000 0.444 321 H N 5.717 124.775 119.070 -0.020 0.000 2.600 321 H HA 0.449 5.007 4.556 0.004 0.000 0.357 321 H C -1.128 174.175 175.328 -0.042 0.000 1.106 321 H CA -0.877 55.184 56.048 0.023 0.000 1.193 321 H CB 3.513 33.355 29.762 0.134 0.000 1.594 321 H HN 0.306 nan 8.280 nan 0.000 0.526 322 L N 2.234 123.473 121.223 0.027 0.000 2.313 322 L HA 0.630 4.973 4.340 0.004 0.000 0.283 322 L C 0.026 176.907 176.870 0.019 0.000 1.013 322 L CA 0.141 54.917 54.840 -0.105 0.000 0.816 322 L CB 1.186 42.989 42.059 -0.426 0.000 1.236 322 L HN 0.884 nan 8.230 nan 0.000 0.419 323 G N 2.056 110.874 108.800 0.030 0.000 2.749 323 G HA2 0.672 4.634 3.960 0.004 0.000 0.300 323 G HA3 0.672 4.634 3.960 0.004 0.000 0.300 323 G C -1.598 173.354 174.900 0.088 0.000 1.352 323 G CA -0.035 45.109 45.100 0.074 0.000 0.789 323 G HN 0.776 nan 8.290 nan 0.000 0.509 324 S N -1.367 114.379 115.700 0.076 0.000 2.638 324 S HA 0.541 5.013 4.470 0.004 0.000 0.302 324 S C 0.865 175.536 174.600 0.117 0.000 1.096 324 S CA -0.369 57.898 58.200 0.112 0.000 0.953 324 S CB 1.741 65.013 63.200 0.120 0.000 1.107 324 S HN 0.957 nan 8.310 nan 0.000 0.503 325 F N 1.283 121.259 119.950 0.044 0.000 2.085 325 F HA -0.211 4.319 4.527 0.004 0.000 0.299 325 F C 1.775 177.682 175.800 0.178 0.000 1.096 325 F CA 2.283 60.330 58.000 0.078 0.000 1.227 325 F CB -0.439 38.611 39.000 0.084 0.000 0.983 325 F HN 0.617 nan 8.300 nan 0.000 0.482 326 L N 2.034 123.383 121.223 0.209 0.000 1.944 326 L HA -0.297 4.045 4.340 0.004 0.000 0.218 326 L C 2.057 178.958 176.870 0.052 0.000 1.075 326 L CA 2.729 57.634 54.840 0.109 0.000 0.767 326 L CB -1.671 40.449 42.059 0.100 0.000 0.890 326 L HN 0.462 nan 8.230 nan 0.000 0.434 327 N N 0.152 118.855 118.700 0.004 0.000 2.550 327 N HA -0.016 4.727 4.740 0.004 0.000 0.186 327 N C 1.467 176.915 175.510 -0.103 0.000 1.110 327 N CA 1.000 54.019 53.050 -0.051 0.000 0.912 327 N CB -0.864 37.567 38.487 -0.092 0.000 0.968 327 N HN 0.466 nan 8.380 nan 0.000 0.448 328 A N -0.082 122.653 122.820 -0.142 0.000 2.186 328 A HA -0.150 4.173 4.320 0.004 0.000 0.219 328 A C 1.122 178.510 177.584 -0.327 0.000 1.159 328 A CA 1.107 52.996 52.037 -0.247 0.000 0.680 328 A CB -0.857 17.943 19.000 -0.334 0.000 0.787 328 A HN 0.530 nan 8.150 nan 0.000 0.467 329 H N -1.360 117.600 119.070 -0.184 0.000 2.575 329 H HA 0.105 4.664 4.556 0.004 0.000 0.267 329 H C 0.695 175.982 175.328 -0.068 0.000 0.966 329 H CA 0.105 56.064 56.048 -0.148 0.000 1.165 329 H CB 0.134 29.781 29.762 -0.192 0.000 1.433 329 H HN 0.347 nan 8.280 nan 0.000 0.544 330 N N 1.785 120.501 118.700 0.027 0.000 2.744 330 N HA -0.060 4.683 4.740 0.004 0.000 0.290 330 N C 1.306 176.875 175.510 0.098 0.000 1.206 330 N CA 0.003 53.086 53.050 0.055 0.000 1.119 330 N CB 0.068 38.568 38.487 0.021 0.000 1.449 330 N HN 0.262 nan 8.380 nan 0.000 0.514 331 V N -0.203 119.765 119.914 0.089 0.000 2.626 331 V HA -0.120 4.003 4.120 0.004 0.000 0.252 331 V C 1.756 177.952 176.094 0.170 0.000 1.067 331 V CA 1.528 63.902 62.300 0.123 0.000 1.081 331 V CB -0.468 31.407 31.823 0.086 0.000 0.686 331 V HN 0.300 nan 8.190 nan 0.000 0.468 332 D N -0.565 119.906 120.400 0.118 0.000 2.123 332 D HA -0.169 4.474 4.640 0.004 0.000 0.200 332 D C 1.903 178.280 176.300 0.127 0.000 0.976 332 D CA 1.349 55.412 54.000 0.104 0.000 0.831 332 D CB -0.336 40.503 40.800 0.066 0.000 0.974 332 D HN 0.595 nan 8.370 nan 0.000 0.469 333 Y N 0.794 121.109 120.300 0.025 0.000 2.128 333 Y HA -0.200 4.352 4.550 0.004 0.000 0.284 333 Y C 2.086 177.957 175.900 -0.049 0.000 1.154 333 Y CA 1.617 59.713 58.100 -0.005 0.000 1.149 333 Y CB -0.186 38.268 38.460 -0.010 0.000 0.976 333 Y HN 0.002 nan 8.280 nan 0.000 0.505 334 I N -0.645 120.041 120.570 0.194 0.000 2.127 334 I HA -0.384 3.788 4.170 0.004 0.000 0.241 334 I C 2.144 178.213 176.117 -0.080 0.000 1.075 334 I CA 1.948 63.269 61.300 0.036 0.000 1.334 334 I CB -0.547 37.478 38.000 0.043 0.000 1.040 334 I HN 0.292 nan 8.210 nan 0.000 0.405 335 H N 0.599 119.641 119.070 -0.046 0.000 2.389 335 H HA -0.086 4.473 4.556 0.004 0.000 0.299 335 H C 1.934 177.215 175.328 -0.078 0.000 1.081 335 H CA 1.436 57.453 56.048 -0.052 0.000 1.345 335 H CB -0.109 29.636 29.762 -0.029 0.000 1.393 335 H HN 0.254 nan 8.280 nan 0.000 0.520 336 N N 0.033 118.731 118.700 -0.002 0.000 2.459 336 N HA -0.074 4.668 4.740 0.004 0.000 0.181 336 N C 0.549 175.973 175.510 -0.144 0.000 1.046 336 N CA 0.623 53.632 53.050 -0.069 0.000 0.904 336 N CB 0.047 38.484 38.487 -0.083 0.000 0.964 336 N HN 0.406 nan 8.380 nan 0.000 0.444 337 N N 0.732 119.290 118.700 -0.237 0.000 2.214 337 N HA 0.074 4.817 4.740 0.004 0.000 0.214 337 N C -0.694 174.740 175.510 -0.128 0.000 1.132 337 N CA -0.045 52.864 53.050 -0.236 0.000 0.856 337 N CB 0.159 38.338 38.487 -0.513 0.000 1.020 337 N HN 0.143 nan 8.380 nan 0.000 0.509 338 N N 0.603 119.235 118.700 -0.114 0.000 2.727 338 N HA -0.181 4.562 4.740 0.004 0.000 0.249 338 N C -0.846 174.603 175.510 -0.103 0.000 1.048 338 N CA 0.396 53.392 53.050 -0.091 0.000 0.714 338 N CB -1.288 37.187 38.487 -0.020 0.000 0.959 338 N HN 0.385 nan 8.380 nan 0.000 0.544 339 I N 0.402 120.878 120.570 -0.156 0.000 2.416 339 I HA 0.091 4.263 4.170 0.004 0.000 0.288 339 I C 1.107 177.134 176.117 -0.150 0.000 1.051 339 I CA 0.145 61.364 61.300 -0.135 0.000 1.375 339 I CB 1.041 38.950 38.000 -0.151 0.000 1.407 339 I HN 0.298 nan 8.210 nan 0.000 0.516 340 S N 1.671 117.296 115.700 -0.126 0.000 2.787 340 S HA 0.307 4.779 4.470 0.004 0.000 0.255 340 S C 0.234 174.775 174.600 -0.099 0.000 1.051 340 S CA -0.440 57.686 58.200 -0.123 0.000 1.124 340 S CB 0.435 63.559 63.200 -0.128 0.000 1.104 340 S HN 0.460 nan 8.310 nan 0.000 0.623 341 S N 1.212 116.857 115.700 -0.092 0.000 2.548 341 S HA 0.726 5.198 4.470 0.004 0.000 0.286 341 S C -1.098 173.553 174.600 0.086 0.000 1.098 341 S CA -0.700 57.478 58.200 -0.036 0.000 0.930 341 S CB 1.426 64.428 63.200 -0.331 0.000 1.070 341 S HN 0.377 nan 8.310 nan 0.000 0.480 342 I N 2.709 123.427 120.570 0.245 0.000 2.499 342 I HA 0.380 4.553 4.170 0.004 0.000 0.288 342 I C -1.490 174.737 176.117 0.184 0.000 1.048 342 I CA -0.784 60.618 61.300 0.169 0.000 1.062 342 I CB 1.861 39.888 38.000 0.044 0.000 1.238 342 I HN 0.337 nan 8.210 nan 0.000 0.426 343 L N 7.751 129.045 121.223 0.118 0.000 2.276 343 L HA 0.503 4.845 4.340 0.004 0.000 0.286 343 L C -0.895 175.923 176.870 -0.086 0.000 1.024 343 L CA -0.196 54.597 54.840 -0.079 0.000 0.826 343 L CB 0.984 43.043 42.059 0.000 0.000 1.211 343 L HN 0.424 nan 8.230 nan 0.000 0.422 344 L N 6.234 127.380 121.223 -0.128 0.000 2.257 344 L HA 0.439 4.781 4.340 0.004 0.000 0.290 344 L C -0.479 176.337 176.870 -0.089 0.000 1.044 344 L CA -0.762 54.033 54.840 -0.075 0.000 0.810 344 L CB 1.357 43.382 42.059 -0.057 0.000 1.193 344 L HN 0.282 nan 8.230 nan 0.000 0.425 345 V N 3.364 123.238 119.914 -0.067 0.000 2.288 345 V HA 0.803 4.925 4.120 0.004 0.000 0.266 345 V C 0.657 176.717 176.094 -0.057 0.000 1.048 345 V CA -0.145 62.105 62.300 -0.083 0.000 0.842 345 V CB 0.106 31.866 31.823 -0.105 0.000 1.064 345 V HN 1.051 nan 8.190 nan 0.000 0.472 355 D N 0.959 121.365 120.400 0.010 0.000 2.789 355 D HA 0.356 4.998 4.640 0.004 0.000 0.249 355 D C 1.118 177.424 176.300 0.011 0.000 1.290 355 D CA 1.905 55.911 54.000 0.011 0.000 0.989 355 D CB -0.560 40.247 40.800 0.013 0.000 1.145 355 D HN 1.152 nan 8.370 nan 0.000 0.449 356 Q N -1.419 118.387 119.800 0.009 0.000 2.245 356 Q HA 0.462 4.804 4.340 0.004 0.000 0.236 356 Q C 1.090 177.090 176.000 -0.000 0.000 0.842 356 Q CA 0.398 56.207 55.803 0.010 0.000 0.945 356 Q CB -0.071 28.679 28.738 0.020 0.000 1.122 356 Q HN 0.701 nan 8.270 nan 0.000 0.506 357 C N 0.997 120.297 119.300 -0.000 0.000 2.486 357 C HA 0.577 5.039 4.460 0.004 0.000 0.348 357 C C -0.254 174.752 174.990 0.027 0.000 1.203 357 C CA -0.972 58.044 59.018 -0.003 0.000 1.911 357 C CB 1.525 29.261 27.740 -0.007 0.000 2.340 357 C HN 0.611 nan 8.230 nan 0.000 0.511 358 D N 1.682 122.105 120.400 0.037 0.000 2.417 358 D HA 0.344 4.986 4.640 0.004 0.000 0.250 358 D C -0.541 175.913 176.300 0.257 0.000 1.166 358 D CA 0.974 55.044 54.000 0.116 0.000 0.881 358 D CB 0.491 41.320 40.800 0.048 0.000 1.164 358 D HN 0.335 nan 8.370 nan 0.000 0.467 359 I N 3.033 123.731 120.570 0.213 0.000 2.582 359 I HA 0.284 4.456 4.170 0.004 0.000 0.292 359 I C -0.852 175.164 176.117 -0.167 0.000 1.066 359 I CA -0.978 60.369 61.300 0.079 0.000 1.053 359 I CB 2.285 40.289 38.000 0.006 0.000 1.241 359 I HN 0.076 nan 8.210 nan 0.000 0.421 360 L N 5.637 126.511 121.223 -0.583 0.000 2.410 360 L HA 0.754 5.097 4.340 0.004 0.000 0.270 360 L C -0.269 176.335 176.870 -0.442 0.000 0.983 360 L CA -0.179 54.256 54.840 -0.675 0.000 0.822 360 L CB 1.546 42.809 42.059 -1.327 0.000 1.285 360 L HN 0.724 nan 8.230 nan 0.000 0.409 361 R N 5.143 125.484 120.500 -0.265 0.000 2.338 361 R HA 0.793 5.135 4.340 0.004 0.000 0.317 361 R C -1.319 174.885 176.300 -0.161 0.000 0.968 361 R CA -0.418 55.577 56.100 -0.176 0.000 0.849 361 R CB 0.570 30.807 30.300 -0.106 0.000 1.128 361 R HN 0.739 nan 8.270 nan 0.000 0.448 362 L N 1.829 122.966 121.223 -0.143 0.000 2.289 362 L HA 0.352 4.695 4.340 0.004 0.000 0.285 362 L C 0.060 176.887 176.870 -0.073 0.000 1.049 362 L CA -0.816 53.957 54.840 -0.112 0.000 0.804 362 L CB 2.163 44.150 42.059 -0.121 0.000 1.195 362 L HN 0.719 nan 8.230 nan 0.000 0.428 363 D N 4.599 124.968 120.400 -0.051 0.000 2.741 363 D HA 0.274 4.916 4.640 0.004 0.000 0.233 363 D C -0.318 175.978 176.300 -0.006 0.000 1.160 363 D CA -0.053 53.930 54.000 -0.028 0.000 1.003 363 D CB 0.303 41.090 40.800 -0.023 0.000 1.064 363 D HN 0.346 nan 8.370 nan 0.000 0.503 364 I N 1.774 122.343 120.570 -0.001 0.000 2.307 364 I HA 0.029 4.201 4.170 0.004 0.000 0.289 364 I C 1.542 177.704 176.117 0.075 0.000 1.021 364 I CA -0.507 60.821 61.300 0.046 0.000 1.224 364 I CB 1.731 39.747 38.000 0.027 0.000 1.376 364 I HN -0.012 nan 8.210 nan 0.000 0.470 365 V N 1.739 121.698 119.914 0.075 0.000 3.621 365 V HA 0.276 4.398 4.120 0.004 0.000 0.263 365 V C 0.643 176.783 176.094 0.076 0.000 1.272 365 V CA 0.324 62.662 62.300 0.063 0.000 1.080 365 V CB -0.269 31.567 31.823 0.022 0.000 0.816 365 V HN 0.701 nan 8.190 nan 0.000 0.451 366 S N -0.138 115.618 115.700 0.092 0.000 2.638 366 S HA 0.445 4.917 4.470 0.004 0.000 0.274 366 S C 0.444 174.974 174.600 -0.116 0.000 1.157 366 S CA 0.115 58.320 58.200 0.008 0.000 0.826 366 S CB 1.854 65.024 63.200 -0.050 0.000 1.139 366 S HN 0.499 nan 8.310 nan 0.000 0.474 367 E N -0.099 119.837 120.200 -0.439 0.000 2.442 367 E HA 0.113 4.466 4.350 0.004 0.000 0.195 367 E C -0.293 175.995 176.600 -0.520 0.000 1.030 367 E CA 0.187 55.955 56.400 -1.054 0.000 0.869 367 E CB -0.017 29.061 29.700 -1.037 0.000 0.857 367 E HN 0.654 nan 8.360 nan 0.000 0.505 368 E N 0.576 120.613 120.200 -0.271 0.000 2.345 368 E HA 0.446 4.799 4.350 0.004 0.000 0.259 368 E C 0.674 177.195 176.600 -0.132 0.000 1.117 368 E CA 0.413 56.711 56.400 -0.169 0.000 0.913 368 E CB 0.944 30.570 29.700 -0.124 0.000 1.057 368 E HN 0.319 nan 8.360 nan 0.000 0.432 369 G N 1.393 110.129 108.800 -0.105 0.000 2.574 369 G HA2 -0.320 3.643 3.960 0.004 0.000 0.286 369 G HA3 -0.320 3.643 3.960 0.004 0.000 0.286 369 G C -0.112 174.755 174.900 -0.055 0.000 1.212 369 G CA 0.697 45.715 45.100 -0.137 0.000 0.979 369 G HN 0.985 nan 8.290 nan 0.000 0.557 370 H N -1.707 117.393 119.070 0.050 0.000 2.885 370 H HA 0.593 5.151 4.556 0.004 0.000 0.237 370 H C 1.399 176.831 175.328 0.173 0.000 1.229 370 H CA 0.507 56.622 56.048 0.112 0.000 0.947 370 H CB -0.183 29.618 29.762 0.065 0.000 2.223 370 H HN 0.543 nan 8.280 nan 0.000 0.628 371 Q N 0.363 120.222 119.800 0.100 0.000 2.123 371 Q HA -0.023 4.319 4.340 0.004 0.000 0.199 371 Q C 1.773 177.862 176.000 0.149 0.000 0.966 371 Q CA 1.360 57.231 55.803 0.114 0.000 0.845 371 Q CB 0.333 29.112 28.738 0.069 0.000 0.907 371 Q HN 0.529 nan 8.270 nan 0.000 0.439 372 L N -0.357 120.997 121.223 0.218 0.000 2.005 372 L HA -0.199 4.144 4.340 0.004 0.000 0.207 372 L C 2.348 179.279 176.870 0.102 0.000 1.072 372 L CA 1.375 56.291 54.840 0.128 0.000 0.744 372 L CB -0.435 41.708 42.059 0.140 0.000 0.895 372 L HN 0.160 nan 8.230 nan 0.000 0.433 373 Y N 0.988 121.330 120.300 0.070 0.000 2.062 373 Y HA -0.404 4.148 4.550 0.004 0.000 0.276 373 Y C 2.231 178.133 175.900 0.004 0.000 1.189 373 Y CA 2.386 60.510 58.100 0.039 0.000 1.130 373 Y CB -0.521 38.013 38.460 0.123 0.000 0.959 373 Y HN 0.361 nan 8.280 nan 0.000 0.499 374 D N -0.790 119.703 120.400 0.156 0.000 2.218 374 D HA -0.147 4.495 4.640 0.004 0.000 0.204 374 D C 2.299 178.553 176.300 -0.078 0.000 0.976 374 D CA 1.598 55.629 54.000 0.051 0.000 0.853 374 D CB -0.435 40.489 40.800 0.206 0.000 0.939 374 D HN 0.506 nan 8.370 nan 0.000 0.481 375 S N -0.578 115.075 115.700 -0.079 0.000 2.593 375 S HA 0.078 4.551 4.470 0.004 0.000 0.217 375 S C 2.008 176.498 174.600 -0.183 0.000 0.966 375 S CA -0.233 57.902 58.200 -0.109 0.000 0.914 375 S CB -0.239 62.911 63.200 -0.084 0.000 0.776 375 S HN 0.181 nan 8.310 nan 0.000 0.523 376 I N 2.232 122.628 120.570 -0.289 0.000 2.179 376 I HA -0.063 4.109 4.170 0.004 0.000 0.242 376 I C -0.763 175.165 176.117 -0.316 0.000 1.088 376 I CA 1.025 62.084 61.300 -0.402 0.000 1.357 376 I CB -1.191 36.345 38.000 -0.774 0.000 1.051 376 I HN 0.286 nan 8.210 nan 0.000 0.409 377 P HA -0.085 nan 4.420 nan 0.000 0.216 377 P C 1.008 178.240 177.300 -0.115 0.000 1.153 377 P CA 1.546 64.534 63.100 -0.187 0.000 0.844 377 P CB -0.193 31.422 31.700 -0.142 0.000 0.787 378 N N -0.321 118.320 118.700 -0.098 0.000 2.104 378 N HA -0.170 4.573 4.740 0.004 0.000 0.190 378 N C 1.772 177.259 175.510 -0.038 0.000 1.024 378 N CA 1.167 54.181 53.050 -0.059 0.000 0.853 378 N CB -0.453 37.991 38.487 -0.072 0.000 1.008 378 N HN 0.049 nan 8.380 nan 0.000 0.424 379 A N 1.165 123.940 122.820 -0.075 0.000 1.877 379 A HA -0.096 4.226 4.320 0.004 0.000 0.216 379 A C 2.132 179.733 177.584 0.028 0.000 1.186 379 A CA 0.997 53.011 52.037 -0.038 0.000 0.620 379 A CB -0.631 18.317 19.000 -0.086 0.000 0.822 379 A HN 0.201 nan 8.150 nan 0.000 0.443 380 I N -0.484 120.089 120.570 0.005 0.000 2.264 380 I HA -0.278 3.895 4.170 0.004 0.000 0.248 380 I C 2.594 178.778 176.117 0.112 0.000 1.111 380 I CA 1.799 63.165 61.300 0.109 0.000 1.382 380 I CB -0.256 37.722 38.000 -0.037 0.000 1.060 380 I HN 0.405 nan 8.210 nan 0.000 0.418 381 K N 0.922 121.358 120.400 0.061 0.000 2.002 381 K HA -0.251 4.072 4.320 0.004 0.000 0.209 381 K C 2.298 178.955 176.600 0.095 0.000 1.048 381 K CA 1.830 58.162 56.287 0.076 0.000 0.930 381 K CB -0.268 32.264 32.500 0.053 0.000 0.714 381 K HN 0.151 nan 8.250 nan 0.000 0.438 382 F N 1.754 121.673 119.950 -0.052 0.000 2.134 382 F HA -0.142 4.388 4.527 0.004 0.000 0.299 382 F C 1.862 177.602 175.800 -0.099 0.000 1.097 382 F CA 1.309 59.267 58.000 -0.070 0.000 1.264 382 F CB -0.087 38.865 39.000 -0.079 0.000 1.001 382 F HN -0.011 nan 8.300 nan 0.000 0.479 383 I N -0.048 120.514 120.570 -0.012 0.000 2.179 383 I HA -0.314 3.858 4.170 0.004 0.000 0.242 383 I C 2.361 178.349 176.117 -0.215 0.000 1.088 383 I CA 1.544 62.697 61.300 -0.245 0.000 1.357 383 I CB -0.488 37.221 38.000 -0.485 0.000 1.051 383 I HN 0.132 nan 8.210 nan 0.000 0.409 384 I N 0.258 120.812 120.570 -0.028 0.000 2.315 384 I HA -0.223 3.950 4.170 0.004 0.000 0.248 384 I C 2.616 178.712 176.117 -0.034 0.000 1.117 384 I CA 1.040 62.379 61.300 0.064 0.000 1.404 384 I CB -0.298 37.847 38.000 0.241 0.000 1.071 384 I HN 0.104 nan 8.210 nan 0.000 0.419 385 R N -0.192 120.258 120.500 -0.083 0.000 2.170 385 R HA -0.194 4.148 4.340 0.004 0.000 0.242 385 R C 2.452 178.619 176.300 -0.223 0.000 1.145 385 R CA 1.701 57.719 56.100 -0.136 0.000 0.984 385 R CB -0.350 29.864 30.300 -0.144 0.000 0.869 385 R HN 0.308 nan 8.270 nan 0.000 0.455 386 S N 0.273 115.792 115.700 -0.302 0.000 2.421 386 S HA 0.040 4.512 4.470 0.004 0.000 0.224 386 S C 1.894 176.289 174.600 -0.342 0.000 1.035 386 S CA 0.189 58.184 58.200 -0.340 0.000 0.953 386 S CB 0.084 63.042 63.200 -0.403 0.000 0.810 386 S HN 0.180 nan 8.310 nan 0.000 0.497 387 I N 1.713 122.116 120.570 -0.278 0.000 2.208 387 I HA -0.229 3.944 4.170 0.004 0.000 0.245 387 I C 2.797 178.749 176.117 -0.275 0.000 1.097 387 I CA 1.712 62.835 61.300 -0.295 0.000 1.363 387 I CB -0.404 37.581 38.000 -0.025 0.000 1.051 387 I HN 0.485 nan 8.210 nan 0.000 0.413 388 Q N 1.186 120.897 119.800 -0.148 0.000 2.135 388 Q HA -0.230 4.112 4.340 0.004 0.000 0.204 388 Q C 2.141 178.052 176.000 -0.149 0.000 0.981 388 Q CA 1.623 57.364 55.803 -0.103 0.000 0.856 388 Q CB 0.002 28.704 28.738 -0.061 0.000 0.902 388 Q HN 0.437 nan 8.270 nan 0.000 0.425 389 R N 0.066 120.444 120.500 -0.203 0.000 2.307 389 R HA 0.033 4.375 4.340 0.004 0.000 0.199 389 R C 0.218 176.371 176.300 -0.246 0.000 1.000 389 R CA 0.433 56.419 56.100 -0.191 0.000 1.023 389 R CB 0.109 30.296 30.300 -0.189 0.000 0.908 389 R HN 0.170 nan 8.270 nan 0.000 0.473 390 K N 0.977 121.129 120.400 -0.413 0.000 3.096 390 K HA -0.200 4.123 4.320 0.004 0.000 0.266 390 K C -1.007 175.276 176.600 -0.529 0.000 1.043 390 K CA 0.856 56.772 56.287 -0.618 0.000 0.758 390 K CB -0.947 31.436 32.500 -0.195 0.000 1.260 390 K HN 0.351 nan 8.250 nan 0.000 0.481 391 E N -0.978 118.897 120.200 -0.541 0.000 2.312 391 E HA 0.439 4.791 4.350 0.004 0.000 0.267 391 E C 0.263 176.780 176.600 -0.138 0.000 0.894 391 E CA -0.701 55.556 56.400 -0.238 0.000 0.773 391 E CB 1.643 31.234 29.700 -0.182 0.000 1.241 391 E HN 0.270 nan 8.360 nan 0.000 0.432 392 G N 0.422 109.251 108.800 0.047 0.000 2.441 392 G HA2 0.328 4.290 3.960 0.004 0.000 0.243 392 G HA3 0.328 4.290 3.960 0.004 0.000 0.243 392 G C -0.768 174.137 174.900 0.007 0.000 1.281 392 G CA -0.224 44.956 45.100 0.133 0.000 0.854 392 G HN 0.229 nan 8.290 nan 0.000 0.560 393 V N 3.889 123.831 119.914 0.047 0.000 2.555 393 V HA 0.658 4.781 4.120 0.004 0.000 0.302 393 V C -0.818 175.322 176.094 0.076 0.000 1.038 393 V CA -1.060 61.230 62.300 -0.016 0.000 0.887 393 V CB 1.639 33.385 31.823 -0.128 0.000 0.991 393 V HN 0.694 nan 8.190 nan 0.000 0.434 394 L N 7.883 129.142 121.223 0.060 0.000 2.287 394 L HA 0.680 5.023 4.340 0.004 0.000 0.287 394 L C -0.698 176.199 176.870 0.044 0.000 1.022 394 L CA 0.159 55.039 54.840 0.068 0.000 0.814 394 L CB 1.277 43.351 42.059 0.024 0.000 1.217 394 L HN 0.630 nan 8.230 nan 0.000 0.420 395 I N 6.986 127.568 120.570 0.019 0.000 2.362 395 I HA 0.486 4.658 4.170 0.004 0.000 0.289 395 I C -0.264 175.841 176.117 -0.021 0.000 0.994 395 I CA -0.369 60.922 61.300 -0.014 0.000 1.158 395 I CB 1.299 39.266 38.000 -0.055 0.000 1.315 395 I HN 0.618 nan 8.210 nan 0.000 0.451 396 I N 3.045 123.606 120.570 -0.014 0.000 2.686 396 I HA 0.812 4.985 4.170 0.004 0.000 0.295 396 I C -0.386 175.739 176.117 0.014 0.000 1.114 396 I CA -0.331 60.974 61.300 0.009 0.000 1.038 396 I CB 2.359 40.373 38.000 0.023 0.000 1.238 396 I HN 0.553 nan 8.210 nan 0.000 0.420 397 S N 2.808 118.531 115.700 0.038 0.000 2.715 397 S HA 0.666 5.139 4.470 0.004 0.000 0.307 397 S C 0.928 175.583 174.600 0.092 0.000 1.119 397 S CA -0.270 57.955 58.200 0.042 0.000 0.937 397 S CB 1.156 64.365 63.200 0.015 0.000 1.150 397 S HN 1.020 nan 8.310 nan 0.000 0.521 398 G N 0.907 109.753 108.800 0.076 0.000 2.553 398 G HA2 -0.242 3.721 3.960 0.004 0.000 0.218 398 G HA3 -0.242 3.721 3.960 0.004 0.000 0.218 398 G C 1.374 176.341 174.900 0.112 0.000 1.195 398 G CA 1.838 46.987 45.100 0.082 0.000 0.779 398 G HN 1.141 nan 8.290 nan 0.000 0.577 399 T N -2.962 111.645 114.554 0.088 0.000 3.057 399 T HA 0.385 4.738 4.350 0.004 0.000 0.254 399 T C 1.911 176.677 174.700 0.109 0.000 1.094 399 T CA 0.926 63.080 62.100 0.091 0.000 1.088 399 T CB 0.159 69.070 68.868 0.071 0.000 0.934 399 T HN 1.588 nan 8.240 nan 0.000 0.497 400 G N 0.091 108.964 108.800 0.121 0.000 2.143 400 G HA2 -0.246 3.716 3.960 0.004 0.000 0.249 400 G HA3 -0.246 3.716 3.960 0.004 0.000 0.249 400 G C 0.693 175.737 174.900 0.240 0.000 0.981 400 G CA 0.295 45.494 45.100 0.165 0.000 0.665 400 G HN 0.606 nan 8.290 nan 0.000 0.528 401 V N -0.635 119.387 119.914 0.180 0.000 3.455 401 V HA 0.208 4.331 4.120 0.004 0.000 0.250 401 V C 1.839 178.045 176.094 0.187 0.000 1.230 401 V CA 1.893 64.317 62.300 0.207 0.000 1.105 401 V CB 0.851 32.749 31.823 0.125 0.000 0.850 401 V HN 0.481 nan 8.190 nan 0.000 0.461 402 N N -0.044 118.740 118.700 0.140 0.000 3.251 402 N HA 0.069 4.812 4.740 0.004 0.000 0.227 402 N C 1.622 177.154 175.510 0.038 0.000 1.084 402 N CA 0.755 53.893 53.050 0.147 0.000 1.167 402 N CB 0.174 38.772 38.487 0.184 0.000 1.548 402 N HN 0.012 nan 8.380 nan 0.000 0.592 403 K N 0.417 120.785 120.400 -0.055 0.000 2.026 403 K HA 0.050 4.372 4.320 0.004 0.000 0.208 403 K C 1.959 178.453 176.600 -0.177 0.000 1.048 403 K CA 1.376 57.506 56.287 -0.262 0.000 0.929 403 K CB -0.301 32.054 32.500 -0.242 0.000 0.713 403 K HN 0.309 nan 8.250 nan 0.000 0.439 404 A N 1.734 124.502 122.820 -0.087 0.000 1.902 404 A HA -0.090 4.232 4.320 0.004 0.000 0.217 404 A C -0.557 176.964 177.584 -0.106 0.000 1.181 404 A CA 1.255 53.240 52.037 -0.087 0.000 0.623 404 A CB -1.348 17.619 19.000 -0.054 0.000 0.818 404 A HN 0.168 nan 8.150 nan 0.000 0.443 405 P HA -0.057 nan 4.420 nan 0.000 0.217 405 P C 1.721 179.010 177.300 -0.020 0.000 1.151 405 P CA 1.719 64.756 63.100 -0.105 0.000 0.828 405 P CB -0.110 31.564 31.700 -0.044 0.000 0.788 406 A N -0.073 122.747 122.820 0.001 0.000 1.908 406 A HA -0.198 4.125 4.320 0.004 0.000 0.218 406 A C 2.136 179.729 177.584 0.015 0.000 1.181 406 A CA 1.529 53.591 52.037 0.042 0.000 0.627 406 A CB -1.592 17.370 19.000 -0.064 0.000 0.818 406 A HN 0.034 nan 8.150 nan 0.000 0.445 407 I N -0.118 120.415 120.570 -0.063 0.000 2.226 407 I HA -0.181 3.992 4.170 0.004 0.000 0.245 407 I C 2.523 178.657 176.117 0.028 0.000 1.100 407 I CA 1.212 62.481 61.300 -0.051 0.000 1.374 407 I CB -1.267 36.676 38.000 -0.095 0.000 1.057 407 I HN 0.146 nan 8.210 nan 0.000 0.413 408 V N 1.160 121.080 119.914 0.010 0.000 2.407 408 V HA -0.255 3.867 4.120 0.004 0.000 0.248 408 V C 2.484 178.669 176.094 0.153 0.000 1.055 408 V CA 1.481 63.815 62.300 0.056 0.000 1.049 408 V CB -0.331 31.457 31.823 -0.058 0.000 0.662 408 V HN 0.272 nan 8.190 nan 0.000 0.455 409 I N 0.439 121.084 120.570 0.125 0.000 2.127 409 I HA -0.285 3.888 4.170 0.004 0.000 0.241 409 I C 2.740 179.017 176.117 0.266 0.000 1.075 409 I CA 1.642 63.055 61.300 0.188 0.000 1.334 409 I CB -0.721 37.426 38.000 0.246 0.000 1.040 409 I HN 0.302 nan 8.210 nan 0.000 0.405 410 A N 0.848 123.820 122.820 0.255 0.000 1.892 410 A HA -0.312 4.011 4.320 0.004 0.000 0.218 410 A C 2.267 180.056 177.584 0.343 0.000 1.188 410 A CA 2.025 54.226 52.037 0.273 0.000 0.631 410 A CB -1.195 17.759 19.000 -0.077 0.000 0.822 410 A HN 0.490 nan 8.150 nan 0.000 0.447 411 F N 0.535 120.562 119.950 0.129 0.000 2.095 411 F HA -0.177 4.353 4.527 0.004 0.000 0.298 411 F C 1.919 177.884 175.800 0.275 0.000 1.104 411 F CA 2.022 60.120 58.000 0.163 0.000 1.232 411 F CB -0.339 38.686 39.000 0.042 0.000 0.987 411 F HN 0.152 nan 8.300 nan 0.000 0.475 412 L N -0.554 120.709 121.223 0.067 0.000 2.109 412 L HA -0.219 4.123 4.340 0.004 0.000 0.207 412 L C 2.534 179.435 176.870 0.051 0.000 1.086 412 L CA 1.154 55.992 54.840 -0.004 0.000 0.760 412 L CB -0.660 41.464 42.059 0.109 0.000 0.910 412 L HN 0.230 nan 8.230 nan 0.000 0.437 413 M N -1.198 118.500 119.600 0.163 0.000 2.089 413 M HA -0.316 4.167 4.480 0.004 0.000 0.257 413 M C 2.400 178.779 176.300 0.132 0.000 1.071 413 M CA 2.249 57.655 55.300 0.175 0.000 1.096 413 M CB -0.639 32.143 32.600 0.303 0.000 1.330 413 M HN 0.204 nan 8.290 nan 0.000 0.403 414 Y N -0.855 119.483 120.300 0.062 0.000 2.206 414 Y HA -0.237 4.315 4.550 0.004 0.000 0.292 414 Y C 2.222 178.081 175.900 -0.069 0.000 1.123 414 Y CA 1.479 59.594 58.100 0.025 0.000 1.142 414 Y CB -0.465 38.086 38.460 0.151 0.000 1.006 414 Y HN 0.159 nan 8.280 nan 0.000 0.518 415 Y N 0.681 120.783 120.300 -0.329 0.000 2.457 415 Y HA -0.021 4.532 4.550 0.004 0.000 0.292 415 Y C 1.337 177.063 175.900 -0.290 0.000 1.125 415 Y CA 1.526 59.355 58.100 -0.451 0.000 1.254 415 Y CB 0.153 38.096 38.460 -0.862 0.000 1.012 415 Y HN 0.288 nan 8.280 nan 0.000 0.555 416 Q N 0.302 120.027 119.800 -0.126 0.000 2.086 416 Q HA 0.173 4.515 4.340 0.004 0.000 0.220 416 Q C -0.559 175.381 176.000 -0.101 0.000 0.792 416 Q CA -0.199 55.538 55.803 -0.110 0.000 1.062 416 Q CB 0.649 29.384 28.738 -0.005 0.000 1.198 416 Q HN 0.361 nan 8.270 nan 0.000 0.466 417 R N 0.324 120.750 120.500 -0.123 0.000 3.022 417 R HA -0.192 4.150 4.340 0.004 0.000 0.248 417 R C -1.227 175.048 176.300 -0.043 0.000 0.874 417 R CA 0.475 56.520 56.100 -0.092 0.000 0.626 417 R CB -2.602 27.632 30.300 -0.110 0.000 1.255 417 R HN 0.176 nan 8.270 nan 0.000 0.496 418 L N 1.197 122.415 121.223 -0.009 0.000 2.331 418 L HA 0.434 4.777 4.340 0.004 0.000 0.275 418 L C 1.127 178.019 176.870 0.036 0.000 1.022 418 L CA -0.911 53.936 54.840 0.012 0.000 0.812 418 L CB 1.960 44.032 42.059 0.022 0.000 1.257 418 L HN 0.557 nan 8.230 nan 0.000 0.435 419 S N 0.697 116.418 115.700 0.036 0.000 2.587 419 S HA 0.005 4.478 4.470 0.004 0.000 0.260 419 S C 0.927 175.595 174.600 0.113 0.000 1.353 419 S CA -0.328 57.916 58.200 0.074 0.000 0.995 419 S CB 0.427 63.664 63.200 0.062 0.000 0.912 419 S HN 0.580 nan 8.310 nan 0.000 0.568 420 F N 1.349 121.353 119.950 0.090 0.000 2.065 420 F HA -0.163 4.366 4.527 0.003 0.000 0.298 420 F C 1.846 177.746 175.800 0.167 0.000 1.112 420 F CA 1.861 59.944 58.000 0.138 0.000 1.212 420 F CB -0.641 38.434 39.000 0.126 0.000 0.975 420 F HN 0.555 nan 8.300 nan 0.000 0.476 421 I N 1.226 121.562 120.570 -0.390 0.000 2.286 421 I HA -0.272 3.900 4.170 0.004 0.000 0.248 421 I C 1.988 177.997 176.117 -0.180 0.000 1.115 421 I CA 1.804 62.853 61.300 -0.418 0.000 1.392 421 I CB -1.165 36.781 38.000 -0.091 0.000 1.065 421 I HN 0.315 nan 8.210 nan 0.000 0.418 422 N N -0.048 118.600 118.700 -0.086 0.000 2.216 422 N HA -0.071 4.672 4.740 0.004 0.000 0.183 422 N C 1.863 177.355 175.510 -0.029 0.000 1.017 422 N CA 0.930 53.962 53.050 -0.030 0.000 0.861 422 N CB -0.148 38.334 38.487 -0.008 0.000 0.986 422 N HN 0.446 nan 8.380 nan 0.000 0.428 423 A N 0.794 123.591 122.820 -0.038 0.000 1.897 423 A HA -0.120 4.202 4.320 0.004 0.000 0.215 423 A C 1.899 179.455 177.584 -0.046 0.000 1.181 423 A CA 0.776 52.809 52.037 -0.007 0.000 0.620 423 A CB -0.812 18.227 19.000 0.065 0.000 0.821 423 A HN 0.368 nan 8.150 nan 0.000 0.443 424 F N 1.467 121.246 119.950 -0.284 0.000 2.069 424 F HA -0.256 4.274 4.527 0.005 0.000 0.298 424 F C 2.023 177.749 175.800 -0.123 0.000 1.113 424 F CA 2.361 60.204 58.000 -0.263 0.000 1.214 424 F CB -0.492 38.163 39.000 -0.574 0.000 0.978 424 F HN 0.333 nan 8.300 nan 0.000 0.474 425 N N -0.061 118.661 118.700 0.037 0.000 2.120 425 N HA -0.231 4.512 4.740 0.004 0.000 0.188 425 N C 1.865 177.331 175.510 -0.074 0.000 1.024 425 N CA 1.190 54.249 53.050 0.016 0.000 0.852 425 N CB -0.264 38.267 38.487 0.073 0.000 1.003 425 N HN 0.276 nan 8.380 nan 0.000 0.424 426 K N 1.303 121.666 120.400 -0.061 0.000 2.032 426 K HA -0.143 4.179 4.320 0.004 0.000 0.209 426 K C 1.824 178.375 176.600 -0.082 0.000 1.048 426 K CA 1.201 57.458 56.287 -0.051 0.000 0.927 426 K CB -0.118 32.367 32.500 -0.025 0.000 0.712 426 K HN -0.051 nan 8.250 nan 0.000 0.441 427 V N 1.482 121.311 119.914 -0.141 0.000 2.295 427 V HA -0.267 3.856 4.120 0.004 0.000 0.246 427 V C 2.623 178.626 176.094 -0.152 0.000 1.049 427 V CA 2.188 64.393 62.300 -0.158 0.000 1.024 427 V CB -0.669 31.029 31.823 -0.208 0.000 0.648 427 V HN 0.529 nan 8.190 nan 0.000 0.447 428 Q N 0.273 119.883 119.800 -0.317 0.000 2.133 428 Q HA -0.230 4.113 4.340 0.004 0.000 0.208 428 Q C 2.140 178.102 176.000 -0.064 0.000 0.991 428 Q CA 2.281 57.940 55.803 -0.240 0.000 0.867 428 Q CB -0.520 28.000 28.738 -0.362 0.000 0.911 428 Q HN 0.663 nan 8.270 nan 0.000 0.417 429 G N 0.058 108.828 108.800 -0.051 0.000 2.534 429 G HA2 -0.109 3.854 3.960 0.004 0.000 0.217 429 G HA3 -0.109 3.854 3.960 0.004 0.000 0.217 429 G C 1.206 176.115 174.900 0.015 0.000 1.128 429 G CA 0.237 45.333 45.100 -0.007 0.000 0.784 429 G HN 0.310 nan 8.290 nan 0.000 0.542 430 L N -1.747 119.492 121.223 0.026 0.000 2.446 430 L HA 0.322 4.664 4.340 0.004 0.000 0.219 430 L C 0.373 177.335 176.870 0.153 0.000 1.116 430 L CA 0.208 55.088 54.840 0.066 0.000 0.844 430 L CB 0.414 42.501 42.059 0.046 0.000 0.970 430 L HN 0.212 nan 8.230 nan 0.000 0.457 431 Y N -0.323 119.946 120.300 -0.052 0.000 2.517 431 Y HA 0.271 4.823 4.550 0.004 0.000 0.328 431 Y C -2.227 173.645 175.900 -0.047 0.000 1.130 431 Y CA -1.814 56.260 58.100 -0.044 0.000 1.280 431 Y CB 0.784 39.210 38.460 -0.056 0.000 1.101 431 Y HN -0.096 nan 8.280 nan 0.000 0.610 432 P HA -0.076 nan 4.420 nan 0.000 0.225 432 P C 1.254 178.513 177.300 -0.068 0.000 1.148 432 P CA 1.239 64.312 63.100 -0.046 0.000 0.779 432 P CB 0.326 32.001 31.700 -0.042 0.000 0.780 433 L N -1.064 120.043 121.223 -0.192 0.000 2.610 433 L HA 0.068 4.410 4.340 0.004 0.000 0.232 433 L C 1.358 178.223 176.870 -0.009 0.000 1.149 433 L CA -0.369 54.384 54.840 -0.145 0.000 0.872 433 L CB -0.566 41.333 42.059 -0.267 0.000 0.992 433 L HN 0.029 nan 8.230 nan 0.000 0.447 434 I N 1.533 122.159 120.570 0.094 0.000 2.996 434 I HA -0.206 3.967 4.170 0.004 0.000 0.310 434 I C -0.172 176.057 176.117 0.186 0.000 1.225 434 I CA 0.982 62.400 61.300 0.197 0.000 1.442 434 I CB 0.245 38.309 38.000 0.106 0.000 1.334 434 I HN 0.106 nan 8.210 nan 0.000 0.550 435 D N 8.058 128.583 120.400 0.208 0.000 2.527 435 D HA 0.317 4.960 4.640 0.004 0.000 0.242 435 D C -0.872 175.563 176.300 0.224 0.000 1.285 435 D CA -0.316 53.806 54.000 0.204 0.000 0.886 435 D CB 0.441 41.326 40.800 0.142 0.000 1.402 435 D HN 0.327 nan 8.370 nan 0.000 0.528 436 I N 2.071 122.814 120.570 0.287 0.000 2.331 436 I HA 0.221 4.394 4.170 0.004 0.000 0.292 436 I C 0.906 177.184 176.117 0.269 0.000 0.998 436 I CA -0.704 60.781 61.300 0.308 0.000 1.267 436 I CB 1.228 39.455 38.000 0.378 0.000 1.386 436 I HN 0.113 nan 8.210 nan 0.000 0.476 437 E N 3.609 123.975 120.200 0.276 0.000 2.442 437 E HA -0.052 4.300 4.350 0.004 0.000 0.262 437 E C 1.086 177.743 176.600 0.095 0.000 1.004 437 E CA 0.143 56.629 56.400 0.143 0.000 0.928 437 E CB 0.616 30.346 29.700 0.049 0.000 0.937 437 E HN 0.767 nan 8.360 nan 0.000 0.446 438 S N 2.326 118.040 115.700 0.024 0.000 2.400 438 S HA -0.166 4.307 4.470 0.004 0.000 0.232 438 S C 1.958 176.528 174.600 -0.049 0.000 1.025 438 S CA 0.939 59.137 58.200 -0.003 0.000 0.993 438 S CB -0.462 62.726 63.200 -0.019 0.000 0.808 438 S HN 0.695 nan 8.310 nan 0.000 0.478 439 G N 0.565 109.284 108.800 -0.134 0.000 2.450 439 G HA2 -0.086 3.876 3.960 0.004 0.000 0.220 439 G HA3 -0.086 3.876 3.960 0.004 0.000 0.220 439 G C 1.045 175.868 174.900 -0.129 0.000 1.130 439 G CA 0.824 45.807 45.100 -0.195 0.000 0.760 439 G HN 0.530 nan 8.290 nan 0.000 0.557 440 F N 0.806 120.768 119.950 0.021 0.000 2.206 440 F HA 0.104 4.633 4.527 0.004 0.000 0.298 440 F C 2.604 178.415 175.800 0.019 0.000 1.090 440 F CA -0.323 57.701 58.000 0.040 0.000 1.323 440 F CB -0.414 38.628 39.000 0.069 0.000 1.028 440 F HN 0.010 nan 8.300 nan 0.000 0.492 441 I N -0.499 120.169 120.570 0.162 0.000 2.163 441 I HA -0.263 3.909 4.170 0.004 0.000 0.243 441 I C 2.463 178.456 176.117 -0.206 0.000 1.085 441 I CA 1.154 62.420 61.300 -0.056 0.000 1.347 441 I CB -1.341 36.615 38.000 -0.074 0.000 1.044 441 I HN 0.118 nan 8.210 nan 0.000 0.408 442 L N 0.751 121.914 121.223 -0.099 0.000 2.012 442 L HA -0.229 4.113 4.340 0.004 0.000 0.210 442 L C 2.624 179.472 176.870 -0.037 0.000 1.073 442 L CA 1.844 56.628 54.840 -0.094 0.000 0.748 442 L CB -0.812 41.209 42.059 -0.064 0.000 0.891 442 L HN 0.309 nan 8.230 nan 0.000 0.431 443 Q N -1.149 118.684 119.800 0.055 0.000 2.170 443 Q HA -0.196 4.146 4.340 0.004 0.000 0.203 443 Q C 2.271 178.401 176.000 0.216 0.000 0.976 443 Q CA 1.381 57.275 55.803 0.152 0.000 0.858 443 Q CB -0.200 28.696 28.738 0.264 0.000 0.907 443 Q HN 0.514 nan 8.270 nan 0.000 0.433 444 L N 0.329 121.632 121.223 0.133 0.000 2.093 444 L HA -0.174 4.169 4.340 0.004 0.000 0.208 444 L C 2.187 179.135 176.870 0.129 0.000 1.085 444 L CA 1.109 56.059 54.840 0.184 0.000 0.755 444 L CB -0.196 41.949 42.059 0.143 0.000 0.904 444 L HN 0.126 nan 8.230 nan 0.000 0.435 445 K N -0.241 120.099 120.400 -0.101 0.000 2.148 445 K HA -0.162 4.161 4.320 0.004 0.000 0.204 445 K C 2.034 178.662 176.600 0.047 0.000 1.050 445 K CA 0.946 57.186 56.287 -0.078 0.000 0.942 445 K CB -0.076 32.314 32.500 -0.182 0.000 0.724 445 K HN 0.084 nan 8.250 nan 0.000 0.446 446 L N 0.087 121.357 121.223 0.077 0.000 2.046 446 L HA -0.157 4.186 4.340 0.004 0.000 0.208 446 L C 2.078 179.137 176.870 0.315 0.000 1.077 446 L CA 1.352 56.239 54.840 0.079 0.000 0.747 446 L CB -0.376 41.621 42.059 -0.104 0.000 0.896 446 L HN 0.099 nan 8.230 nan 0.000 0.432 447 F N 0.518 120.657 119.950 0.315 0.000 2.134 447 F HA -0.235 4.294 4.527 0.004 0.000 0.299 447 F C 2.491 178.411 175.800 0.201 0.000 1.097 447 F CA 1.924 60.120 58.000 0.326 0.000 1.264 447 F CB -0.410 38.731 39.000 0.234 0.000 1.001 447 F HN 0.252 nan 8.300 nan 0.000 0.479 448 E N 0.224 120.462 120.200 0.063 0.000 2.049 448 E HA -0.265 4.088 4.350 0.004 0.000 0.198 448 E C 2.269 178.833 176.600 -0.060 0.000 1.007 448 E CA 1.580 57.953 56.400 -0.044 0.000 0.809 448 E CB -0.098 29.654 29.700 0.086 0.000 0.749 448 E HN 0.238 nan 8.360 nan 0.000 0.450 449 K N 0.516 120.922 120.400 0.010 0.000 2.057 449 K HA -0.195 4.128 4.320 0.004 0.000 0.207 449 K C 2.186 178.792 176.600 0.010 0.000 1.049 449 K CA 1.396 57.689 56.287 0.011 0.000 0.931 449 K CB -0.256 32.258 32.500 0.022 0.000 0.714 449 K HN -0.014 nan 8.250 nan 0.000 0.440 450 K N 1.473 121.905 120.400 0.054 0.000 2.057 450 K HA -0.058 4.265 4.320 0.004 0.000 0.207 450 K C 2.072 178.662 176.600 -0.016 0.000 1.049 450 K CA 1.004 57.343 56.287 0.086 0.000 0.931 450 K CB -0.269 32.392 32.500 0.269 0.000 0.714 450 K HN 0.039 nan 8.250 nan 0.000 0.440 451 L N 0.540 121.662 121.223 -0.168 0.000 2.056 451 L HA -0.138 4.204 4.340 0.004 0.000 0.207 451 L C 2.607 179.427 176.870 -0.083 0.000 1.078 451 L CA 1.628 56.359 54.840 -0.183 0.000 0.749 451 L CB -0.515 41.316 42.059 -0.380 0.000 0.901 451 L HN 0.466 nan 8.230 nan 0.000 0.433 452 E N 0.217 120.374 120.200 -0.071 0.000 2.070 452 E HA -0.287 4.066 4.350 0.004 0.000 0.197 452 E C 2.193 178.783 176.600 -0.017 0.000 1.004 452 E CA 1.337 57.715 56.400 -0.037 0.000 0.805 452 E CB 0.167 29.852 29.700 -0.024 0.000 0.744 452 E HN 0.119 nan 8.360 nan 0.000 0.451 453 K N 0.497 120.893 120.400 -0.006 0.000 2.025 453 K HA -0.052 4.270 4.320 0.004 0.000 0.207 453 K C 2.099 178.706 176.600 0.011 0.000 1.049 453 K CA 1.224 57.515 56.287 0.007 0.000 0.933 453 K CB -0.348 32.163 32.500 0.018 0.000 0.714 453 K HN 0.233 nan 8.250 nan 0.000 0.438 454 M N 0.755 120.366 119.600 0.017 0.000 2.279 454 M HA -0.157 4.326 4.480 0.004 0.000 0.264 454 M C 0.638 176.949 176.300 0.017 0.000 1.062 454 M CA 1.250 56.567 55.300 0.028 0.000 1.099 454 M CB -0.154 32.476 32.600 0.050 0.000 1.394 454 M HN 0.014 nan 8.290 nan 0.000 0.426 455 N N -0.284 118.417 118.700 0.001 0.000 2.230 455 N HA 0.111 4.853 4.740 0.004 0.000 0.202 455 N C -0.271 175.231 175.510 -0.014 0.000 1.119 455 N CA 0.095 53.139 53.050 -0.011 0.000 0.851 455 N CB 0.432 38.901 38.487 -0.029 0.000 0.990 455 N HN 0.010 nan 8.380 nan 0.000 0.497 456 S N 1.470 117.165 115.700 -0.008 0.000 2.549 456 S HA 0.278 4.751 4.470 0.004 0.000 0.283 456 S C 0.981 175.577 174.600 -0.007 0.000 1.320 456 S CA -0.223 57.972 58.200 -0.008 0.000 1.058 456 S CB 0.554 63.752 63.200 -0.004 0.000 0.882 456 S HN 0.520 nan 8.310 nan 0.000 0.498 457 E N 0.000 120.194 120.200 -0.009 0.000 2.725 457 E HA 0.000 4.353 4.350 0.004 0.000 0.291 457 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 457 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 457 E HN 0.000 nan 8.360 nan 0.000 0.440