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 3h6i_1_C DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXXAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.732 174.700 0.053 0.000 1.109 302 T CA 0.000 62.131 62.100 0.052 0.000 1.349 302 T CB 0.000 68.909 68.868 0.068 0.000 0.612 303 I N 3.335 123.938 120.570 0.056 0.000 2.474 303 I HA 0.734 4.904 4.170 -0.000 0.000 0.294 303 I C 0.260 176.422 176.117 0.075 0.000 1.005 303 I CA -1.126 60.211 61.300 0.062 0.000 1.113 303 I CB 1.575 39.612 38.000 0.062 0.000 1.289 303 I HN 0.606 nan 8.210 nan 0.000 0.436 304 V N 1.969 121.933 119.914 0.084 0.000 2.914 304 V HA 1.049 5.169 4.120 -0.000 0.000 0.314 304 V C -0.427 175.734 176.094 0.112 0.000 1.084 304 V CA -0.729 61.629 62.300 0.098 0.000 0.963 304 V CB 1.803 33.681 31.823 0.091 0.000 1.025 304 V HN 0.943 nan 8.190 nan 0.000 0.432 305 A N 4.133 127.032 122.820 0.131 0.000 2.455 305 A HA 0.962 5.282 4.320 -0.000 0.000 0.300 305 A C -1.151 176.538 177.584 0.174 0.000 1.040 305 A CA -0.576 51.548 52.037 0.146 0.000 0.697 305 A CB 1.677 20.758 19.000 0.135 0.000 1.265 305 A HN 2.219 nan 8.150 nan 0.000 0.407 306 L N -1.070 120.275 121.223 0.203 0.000 2.466 306 L HA 0.760 5.100 4.340 -0.000 0.000 0.258 306 L C -0.752 176.292 176.870 0.289 0.000 0.973 306 L CA -0.787 54.210 54.840 0.262 0.000 0.826 306 L CB 1.556 43.813 42.059 0.331 0.000 1.372 306 L HN 0.498 nan 8.230 nan 0.000 0.409 307 K N 1.872 122.447 120.400 0.292 0.000 2.172 307 K HA 0.622 4.942 4.320 -0.000 0.000 0.276 307 K C -1.397 175.402 176.600 0.331 0.000 1.013 307 K CA -0.462 55.955 56.287 0.217 0.000 0.913 307 K CB 1.235 33.814 32.500 0.131 0.000 1.055 307 K HN 0.749 nan 8.250 nan 0.000 0.461 308 Y N -0.259 120.139 120.300 0.163 0.000 2.609 308 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 308 Y C -2.985 172.964 175.900 0.080 0.000 1.058 308 Y CA -3.720 54.438 58.100 0.097 0.000 1.055 308 Y CB 0.524 39.026 38.460 0.071 0.000 1.292 308 Y HN 0.392 nan 8.280 nan 0.000 0.476 309 P HA 0.221 nan 4.420 nan 0.000 0.266 309 P C 0.654 178.006 177.300 0.088 0.000 1.215 309 P CA 2.066 65.228 63.100 0.103 0.000 0.763 309 P CB 0.703 32.478 31.700 0.126 0.000 0.806 310 G N 2.025 110.812 108.800 -0.020 0.000 2.175 310 G HA2 0.008 3.968 3.960 -0.000 0.000 0.244 310 G HA3 0.008 3.968 3.960 -0.000 0.000 0.244 310 G C 0.386 175.226 174.900 -0.100 0.000 0.982 310 G CA -0.138 44.982 45.100 0.034 0.000 0.641 310 G HN 0.966 nan 8.290 nan 0.000 0.527 311 G N -2.346 106.087 108.800 -0.612 0.000 2.364 311 G HA2 0.639 4.599 3.960 -0.000 0.000 0.286 311 G HA3 0.639 4.599 3.960 -0.000 0.000 0.286 311 G C -1.403 173.081 174.900 -0.693 0.000 1.241 311 G CA 0.481 45.243 45.100 -0.565 0.000 0.887 311 G HN 1.634 nan 8.290 nan 0.000 0.484 312 V N -1.046 118.727 119.914 -0.235 0.000 3.012 312 V HA 0.802 4.922 4.120 -0.000 0.000 0.307 312 V C -1.325 174.952 176.094 0.305 0.000 1.166 312 V CA -0.471 61.874 62.300 0.076 0.000 0.974 312 V CB 1.864 33.738 31.823 0.085 0.000 1.040 312 V HN 1.609 nan 8.190 nan 0.000 0.428 313 V N 7.210 127.315 119.914 0.318 0.000 2.656 313 V HA 0.765 4.885 4.120 -0.000 0.000 0.307 313 V C -0.725 175.476 176.094 0.178 0.000 1.051 313 V CA -0.502 61.945 62.300 0.245 0.000 0.893 313 V CB 1.823 33.778 31.823 0.220 0.000 0.999 313 V HN 1.030 nan 8.190 nan 0.000 0.426 314 M N 6.185 125.869 119.600 0.141 0.000 2.395 314 M HA 0.883 5.363 4.480 -0.000 0.000 0.307 314 M C -0.999 175.356 176.300 0.091 0.000 1.091 314 M CA -0.413 54.959 55.300 0.120 0.000 0.919 314 M CB 1.892 34.566 32.600 0.124 0.000 1.662 314 M HN 0.930 nan 8.290 nan 0.000 0.440 315 A N 2.833 125.703 122.820 0.083 0.000 2.515 315 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 315 A C -0.908 176.712 177.584 0.060 0.000 1.059 315 A CA -0.503 51.574 52.037 0.065 0.000 0.698 315 A CB 1.850 20.891 19.000 0.069 0.000 1.289 315 A HN 0.941 nan 8.150 nan 0.000 0.404 316 G N 0.955 109.782 108.800 0.045 0.000 2.571 316 G HA2 0.576 4.536 3.960 -0.000 0.000 0.304 316 G HA3 0.576 4.536 3.960 -0.000 0.000 0.304 316 G C -0.791 174.132 174.900 0.038 0.000 1.314 316 G CA -0.294 44.831 45.100 0.041 0.000 0.975 316 G HN 0.890 nan 8.290 nan 0.000 0.485 317 D N -0.073 120.350 120.400 0.038 0.000 2.380 317 D HA 0.161 4.801 4.640 -0.000 0.000 0.254 317 D C 0.129 176.440 176.300 0.017 0.000 1.288 317 D CA -0.451 53.567 54.000 0.029 0.000 1.008 317 D CB 1.178 41.991 40.800 0.022 0.000 1.099 317 D HN 0.233 nan 8.370 nan 0.000 0.537 318 R N -0.672 119.831 120.500 0.005 0.000 2.543 318 R HA 0.175 4.515 4.340 -0.000 0.000 0.323 318 R C 0.569 176.867 176.300 -0.004 0.000 1.002 318 R CA -0.431 55.668 56.100 -0.001 0.000 1.106 318 R CB -0.114 30.177 30.300 -0.014 0.000 1.280 318 R HN 0.471 nan 8.270 nan 0.000 0.549 319 R N 1.444 121.942 120.500 -0.004 0.000 2.500 319 R HA 0.333 4.673 4.340 -0.000 0.000 0.277 319 R C -0.572 175.730 176.300 0.004 0.000 1.026 319 R CA -0.042 56.055 56.100 -0.006 0.000 1.058 319 R CB 0.984 31.276 30.300 -0.014 0.000 1.078 319 R HN 0.088 nan 8.270 nan 0.000 0.509 320 S N 0.834 116.535 115.700 0.002 0.000 2.548 320 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 320 S C -0.840 173.761 174.600 0.003 0.000 1.129 320 S CA -0.748 57.457 58.200 0.007 0.000 0.931 320 S CB 1.886 65.094 63.200 0.013 0.000 1.068 320 S HN 0.719 nan 8.310 nan 0.000 0.480 321 T N -0.460 114.096 114.554 0.004 0.000 2.908 321 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 321 T C -0.858 173.844 174.700 0.003 0.000 1.034 321 T CA -0.672 61.429 62.100 0.001 0.000 1.010 321 T CB 1.843 70.711 68.868 0.000 0.000 1.068 321 T HN 0.753 nan 8.240 nan 0.000 0.481 322 Q N 0.996 120.797 119.800 0.002 0.000 2.616 322 Q HA 0.495 4.835 4.340 -0.000 0.000 0.250 322 Q C 0.728 176.729 176.000 0.001 0.000 0.991 322 Q CA 0.272 56.077 55.803 0.002 0.000 0.707 322 Q CB 0.172 28.911 28.738 0.002 0.000 1.247 322 Q HN 1.374 nan 8.270 nan 0.000 0.491 323 G N 3.227 112.028 108.800 0.002 0.000 2.543 323 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.286 323 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.286 323 G C 0.456 175.356 174.900 0.001 0.000 1.153 323 G CA 0.322 45.422 45.100 0.002 0.000 0.968 323 G HN 0.601 nan 8.290 nan 0.000 0.544 324 N N 0.939 119.638 118.700 -0.001 0.000 2.353 324 N HA 0.204 4.944 4.740 -0.000 0.000 0.185 324 N C 1.014 176.521 175.510 -0.006 0.000 1.098 324 N CA 0.415 53.463 53.050 -0.003 0.000 0.872 324 N CB 0.024 38.509 38.487 -0.004 0.000 0.970 324 N HN 0.541 nan 8.380 nan 0.000 0.467 325 M N 0.763 120.361 119.600 -0.005 0.000 2.211 325 M HA 0.277 4.757 4.480 -0.000 0.000 0.356 325 M C 0.043 176.339 176.300 -0.006 0.000 1.216 325 M CA -0.227 55.070 55.300 -0.006 0.000 1.134 325 M CB 1.517 34.114 32.600 -0.004 0.000 1.564 325 M HN -0.204 nan 8.290 nan 0.000 0.463 326 I N 2.262 122.827 120.570 -0.009 0.000 2.363 326 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 326 I C 1.019 177.131 176.117 -0.007 0.000 1.075 326 I CA 0.116 61.410 61.300 -0.011 0.000 1.333 326 I CB 0.820 38.810 38.000 -0.017 0.000 1.415 326 I HN 0.841 nan 8.210 nan 0.000 0.502 327 S N 3.448 119.145 115.700 -0.004 0.000 2.511 327 S HA 0.338 4.808 4.470 -0.000 0.000 0.214 327 S C 0.620 175.220 174.600 0.001 0.000 0.997 327 S CA -0.082 58.117 58.200 -0.001 0.000 0.908 327 S CB 0.597 63.798 63.200 0.003 0.000 0.803 327 S HN 0.692 nan 8.310 nan 0.000 0.504 328 G N 0.049 108.848 108.800 -0.001 0.000 2.733 328 G HA2 0.605 4.564 3.960 -0.000 0.000 0.297 328 G HA3 0.605 4.564 3.960 -0.000 0.000 0.297 328 G C -0.370 174.526 174.900 -0.007 0.000 1.422 328 G CA -0.905 44.196 45.100 0.001 0.000 0.942 328 G HN 0.098 nan 8.290 nan 0.000 0.510 329 R N -0.416 120.078 120.500 -0.010 0.000 2.517 329 R HA 0.162 4.502 4.340 -0.000 0.000 0.265 329 R C 0.165 176.452 176.300 -0.023 0.000 0.921 329 R CA 0.682 56.768 56.100 -0.024 0.000 1.054 329 R CB 0.975 31.256 30.300 -0.032 0.000 1.340 329 R HN 0.644 nan 8.270 nan 0.000 0.551 330 D N -0.527 119.869 120.400 -0.007 0.000 2.720 330 D HA 0.079 4.719 4.640 -0.000 0.000 0.285 330 D C -0.444 175.865 176.300 0.016 0.000 1.359 330 D CA -0.323 53.677 54.000 0.000 0.000 0.818 330 D CB 0.627 41.429 40.800 0.003 0.000 1.108 330 D HN -0.257 nan 8.370 nan 0.000 0.474 331 V N 1.141 121.066 119.914 0.018 0.000 2.485 331 V HA 0.060 4.180 4.120 -0.000 0.000 0.287 331 V C 0.752 176.864 176.094 0.030 0.000 1.022 331 V CA -0.142 62.180 62.300 0.036 0.000 1.067 331 V CB 0.404 32.249 31.823 0.036 0.000 0.967 331 V HN 0.334 nan 8.190 nan 0.000 0.479 332 R N 4.602 125.130 120.500 0.047 0.000 2.198 332 R HA 0.310 4.649 4.340 -0.000 0.000 0.339 332 R C 0.675 176.981 176.300 0.010 0.000 1.020 332 R CA -0.357 55.723 56.100 -0.032 0.000 0.864 332 R CB 0.469 30.720 30.300 -0.083 0.000 1.105 332 R HN 0.701 nan 8.270 nan 0.000 0.463 333 K N 2.288 122.671 120.400 -0.029 0.000 2.354 333 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 333 K C -0.215 176.415 176.600 0.050 0.000 1.038 333 K CA 0.112 56.439 56.287 0.067 0.000 1.052 333 K CB 1.140 33.674 32.500 0.056 0.000 0.861 333 K HN 0.244 nan 8.250 nan 0.000 0.535 334 V N 1.932 121.760 119.914 -0.144 0.000 2.417 334 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 334 V C -1.134 174.774 176.094 -0.310 0.000 1.024 334 V CA -0.760 61.489 62.300 -0.085 0.000 0.861 334 V CB 0.638 32.438 31.823 -0.039 0.000 0.985 334 V HN 0.049 nan 8.190 nan 0.000 0.436 335 Y N 3.340 123.703 120.300 0.105 0.000 2.477 335 Y HA 0.568 5.118 4.550 -0.000 0.000 0.347 335 Y C 0.147 176.115 175.900 0.114 0.000 0.981 335 Y CA -0.843 57.318 58.100 0.101 0.000 1.033 335 Y CB 1.956 40.479 38.460 0.106 0.000 1.245 335 Y HN 0.457 nan 8.280 nan 0.000 0.455 336 I N 2.453 123.170 120.570 0.243 0.000 2.452 336 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 336 I C 0.966 177.193 176.117 0.184 0.000 1.079 336 I CA 0.402 61.806 61.300 0.173 0.000 1.387 336 I CB 0.969 39.032 38.000 0.104 0.000 1.404 336 I HN 0.863 nan 8.210 nan 0.000 0.522 337 T N 0.314 114.978 114.554 0.182 0.000 3.037 337 T HA 0.143 4.493 4.350 -0.000 0.000 0.251 337 T C 0.108 174.827 174.700 0.032 0.000 1.079 337 T CA 0.001 62.184 62.100 0.138 0.000 1.067 337 T CB 0.003 69.028 68.868 0.263 0.000 0.948 337 T HN 0.725 nan 8.240 nan 0.000 0.496 338 D N -0.606 119.825 120.400 0.051 0.000 2.792 338 D HA 0.151 4.791 4.640 -0.000 0.000 0.335 338 D C -0.474 175.830 176.300 0.007 0.000 1.353 338 D CA -0.587 53.426 54.000 0.022 0.000 0.839 338 D CB 0.130 40.939 40.800 0.015 0.000 1.396 338 D HN -0.219 nan 8.370 nan 0.000 0.479 339 D N -1.097 119.280 120.400 -0.039 0.000 2.265 339 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 339 D C 0.396 176.391 176.300 -0.507 0.000 0.977 339 D CA 1.438 55.282 54.000 -0.259 0.000 0.871 339 D CB 0.007 40.623 40.800 -0.306 0.000 0.925 339 D HN 0.389 nan 8.370 nan 0.000 0.485 340 Y N -0.719 119.638 120.300 0.096 0.000 2.641 340 Y HA 0.160 4.710 4.550 -0.000 0.000 0.248 340 Y C 0.501 176.519 175.900 0.196 0.000 1.170 340 Y CA -0.365 57.817 58.100 0.138 0.000 1.201 340 Y CB 0.833 39.389 38.460 0.161 0.000 1.232 340 Y HN -0.188 nan 8.280 nan 0.000 0.537 341 T N -1.712 113.000 114.554 0.264 0.000 2.896 341 T HA 0.920 5.270 4.350 -0.000 0.000 0.297 341 T C -0.766 174.081 174.700 0.245 0.000 1.108 341 T CA -0.868 61.414 62.100 0.303 0.000 1.004 341 T CB 2.287 71.376 68.868 0.368 0.000 1.159 341 T HN 0.054 nan 8.240 nan 0.000 0.499 342 A N 1.296 124.278 122.820 0.269 0.000 2.549 342 A HA 0.908 5.227 4.320 -0.000 0.000 0.297 342 A C -0.148 177.596 177.584 0.267 0.000 1.061 342 A CA -0.779 51.405 52.037 0.245 0.000 0.690 342 A CB 1.551 20.660 19.000 0.181 0.000 1.287 342 A HN 1.525 nan 8.150 nan 0.000 0.402 343 T N -1.008 113.713 114.554 0.279 0.000 2.887 343 T HA 0.821 5.171 4.350 -0.000 0.000 0.288 343 T C -0.039 174.792 174.700 0.218 0.000 1.021 343 T CA -0.206 62.045 62.100 0.251 0.000 1.000 343 T CB 1.909 70.955 68.868 0.296 0.000 1.034 343 T HN 1.759 nan 8.240 nan 0.000 0.467 344 G N 1.587 110.479 108.800 0.153 0.000 2.643 344 G HA2 0.661 4.621 3.960 -0.000 0.000 0.305 344 G HA3 0.661 4.621 3.960 -0.000 0.000 0.305 344 G C -1.127 173.807 174.900 0.056 0.000 1.387 344 G CA -0.869 44.301 45.100 0.116 0.000 0.982 344 G HN 0.880 nan 8.290 nan 0.000 0.501 345 I N 1.637 122.234 120.570 0.045 0.000 2.465 345 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 345 I C 0.465 176.583 176.117 0.002 0.000 1.014 345 I CA -1.098 60.184 61.300 -0.031 0.000 1.093 345 I CB 2.399 40.344 38.000 -0.091 0.000 1.267 345 I HN 0.571 nan 8.210 nan 0.000 0.431 346 A N 5.319 128.132 122.820 -0.012 0.000 3.056 346 A HA 0.682 5.002 4.320 -0.000 0.000 0.274 346 A C 0.392 177.974 177.584 -0.003 0.000 1.661 346 A CA -0.041 51.999 52.037 0.005 0.000 1.363 346 A CB -0.650 18.356 19.000 0.010 0.000 1.139 346 A HN 0.953 nan 8.150 nan 0.000 0.598 347 G N -0.297 108.507 108.800 0.006 0.000 2.947 347 G HA2 0.598 4.558 3.960 -0.000 0.000 0.293 347 G HA3 0.598 4.558 3.960 -0.000 0.000 0.293 347 G C 0.020 174.934 174.900 0.024 0.000 1.243 347 G CA 0.242 45.345 45.100 0.005 0.000 0.802 347 G HN 0.715 nan 8.290 nan 0.000 0.560 348 T N -1.687 112.882 114.554 0.025 0.000 2.813 348 T HA 0.469 4.819 4.350 -0.000 0.000 0.297 348 T C 1.843 176.577 174.700 0.057 0.000 1.036 348 T CA 0.811 62.932 62.100 0.034 0.000 1.044 348 T CB 1.283 70.167 68.868 0.027 0.000 0.993 348 T HN 1.365 nan 8.240 nan 0.000 0.535 349 A N 1.464 124.323 122.820 0.064 0.000 1.917 349 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 349 A C 2.647 180.285 177.584 0.089 0.000 1.182 349 A CA 2.206 54.299 52.037 0.095 0.000 0.633 349 A CB -1.585 17.464 19.000 0.081 0.000 0.819 349 A HN 1.262 nan 8.150 nan 0.000 0.448 350 A N -0.834 122.020 122.820 0.055 0.000 1.873 350 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 350 A C 2.236 179.845 177.584 0.042 0.000 1.186 350 A CA 1.668 53.727 52.037 0.037 0.000 0.616 350 A CB -0.957 18.059 19.000 0.026 0.000 0.823 350 A HN 0.409 nan 8.150 nan 0.000 0.442 351 V N 0.008 119.951 119.914 0.049 0.000 2.343 351 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 351 V C 3.053 179.201 176.094 0.090 0.000 1.051 351 V CA 1.997 64.332 62.300 0.058 0.000 1.036 351 V CB -1.234 30.605 31.823 0.027 0.000 0.654 351 V HN 0.622 nan 8.190 nan 0.000 0.451 352 A N -0.608 122.272 122.820 0.100 0.000 1.858 352 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 352 A C 2.463 180.120 177.584 0.121 0.000 1.190 352 A CA 2.140 54.277 52.037 0.168 0.000 0.617 352 A CB -0.838 18.309 19.000 0.244 0.000 0.827 352 A HN 0.316 nan 8.150 nan 0.000 0.443 353 V N -0.011 119.893 119.914 -0.017 0.000 2.358 353 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 353 V C 2.431 178.398 176.094 -0.212 0.000 1.047 353 V CA 2.433 64.499 62.300 -0.390 0.000 1.035 353 V CB -0.545 31.094 31.823 -0.308 0.000 0.658 353 V HN 0.552 nan 8.190 nan 0.000 0.452 354 E N -0.627 119.539 120.200 -0.056 0.000 2.106 354 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 354 E C 1.911 178.512 176.600 0.002 0.000 0.984 354 E CA 1.429 57.813 56.400 -0.026 0.000 0.806 354 E CB -0.355 29.349 29.700 0.007 0.000 0.750 354 E HN 0.717 nan 8.360 nan 0.000 0.458 355 F N 1.351 121.264 119.950 -0.062 0.000 2.128 355 F HA -0.084 4.442 4.527 -0.000 0.000 0.295 355 F C 2.264 178.062 175.800 -0.004 0.000 1.100 355 F CA 1.357 59.332 58.000 -0.041 0.000 1.260 355 F CB -0.177 38.793 39.000 -0.050 0.000 1.009 355 F HN -0.016 nan 8.300 nan 0.000 0.476 356 A N 0.394 123.304 122.820 0.150 0.000 1.902 356 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 356 A C 2.310 179.891 177.584 -0.005 0.000 1.181 356 A CA 1.823 53.930 52.037 0.116 0.000 0.623 356 A CB -0.847 18.190 19.000 0.061 0.000 0.818 356 A HN 0.461 nan 8.150 nan 0.000 0.443 357 R N -1.013 119.427 120.500 -0.100 0.000 2.066 357 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 357 R C 2.031 178.275 176.300 -0.093 0.000 1.131 357 R CA 1.605 57.645 56.100 -0.100 0.000 0.955 357 R CB -0.375 29.855 30.300 -0.116 0.000 0.851 357 R HN 0.424 nan 8.270 nan 0.000 0.432 358 L N -0.001 121.145 121.223 -0.127 0.000 2.093 358 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 358 L C 1.911 178.704 176.870 -0.128 0.000 1.085 358 L CA 1.665 56.415 54.840 -0.150 0.000 0.755 358 L CB -0.740 41.196 42.059 -0.205 0.000 0.904 358 L HN 0.229 nan 8.230 nan 0.000 0.435 359 Y N 0.047 120.163 120.300 -0.306 0.000 2.263 359 Y HA -0.061 4.488 4.550 -0.000 0.000 0.292 359 Y C 2.356 178.191 175.900 -0.109 0.000 1.130 359 Y CA 1.243 59.196 58.100 -0.246 0.000 1.179 359 Y CB -0.554 37.745 38.460 -0.268 0.000 0.998 359 Y HN 0.224 nan 8.280 nan 0.000 0.532 360 A N -0.959 121.784 122.820 -0.128 0.000 1.930 360 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 360 A C 2.352 179.859 177.584 -0.129 0.000 1.175 360 A CA 1.672 53.617 52.037 -0.155 0.000 0.627 360 A CB -1.183 17.788 19.000 -0.048 0.000 0.815 360 A HN 0.295 nan 8.150 nan 0.000 0.443 361 V N -0.030 119.825 119.914 -0.098 0.000 2.358 361 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 361 V C 2.531 178.593 176.094 -0.053 0.000 1.047 361 V CA 2.378 64.639 62.300 -0.066 0.000 1.035 361 V CB -0.587 31.189 31.823 -0.078 0.000 0.658 361 V HN 0.810 nan 8.190 nan 0.000 0.452 362 E N 0.047 120.186 120.200 -0.102 0.000 2.106 362 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 362 E C 2.129 178.711 176.600 -0.030 0.000 0.984 362 E CA 1.223 57.586 56.400 -0.062 0.000 0.806 362 E CB -0.143 29.512 29.700 -0.075 0.000 0.750 362 E HN 0.579 nan 8.360 nan 0.000 0.458 363 L N 0.305 121.420 121.223 -0.179 0.000 2.072 363 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 363 L C 2.643 179.517 176.870 0.006 0.000 1.079 363 L CA 1.404 56.153 54.840 -0.152 0.000 0.752 363 L CB -0.363 41.508 42.059 -0.313 0.000 0.906 363 L HN 0.237 nan 8.230 nan 0.000 0.436 364 E N -0.634 119.569 120.200 0.004 0.000 2.208 364 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 364 E C 2.064 178.712 176.600 0.081 0.000 0.988 364 E CA 0.643 57.068 56.400 0.041 0.000 0.828 364 E CB 0.132 29.843 29.700 0.018 0.000 0.763 364 E HN 0.443 nan 8.360 nan 0.000 0.478 365 H N -0.896 118.177 119.070 0.005 0.000 2.353 365 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 365 H C 1.748 177.094 175.328 0.030 0.000 1.090 365 H CA 2.133 58.185 56.048 0.008 0.000 1.327 365 H CB -0.270 29.495 29.762 0.004 0.000 1.383 365 H HN 0.269 nan 8.280 nan 0.000 0.508 366 Y N 1.006 121.309 120.300 0.006 0.000 2.200 366 Y HA -0.157 4.392 4.550 -0.000 0.000 0.290 366 Y C 2.662 178.523 175.900 -0.065 0.000 1.137 366 Y CA 1.983 60.056 58.100 -0.046 0.000 1.163 366 Y CB -0.121 38.333 38.460 -0.010 0.000 0.988 366 Y HN 0.370 nan 8.280 nan 0.000 0.518 367 E N 0.225 120.507 120.200 0.137 0.000 2.110 367 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 367 E C 1.923 178.486 176.600 -0.061 0.000 0.988 367 E CA 1.385 57.825 56.400 0.067 0.000 0.804 367 E CB -0.023 29.736 29.700 0.099 0.000 0.745 367 E HN 0.506 nan 8.360 nan 0.000 0.458 368 K N -0.015 120.331 120.400 -0.089 0.000 2.155 368 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 368 K C 2.242 178.733 176.600 -0.182 0.000 1.052 368 K CA 0.592 56.811 56.287 -0.113 0.000 0.948 368 K CB 0.087 32.530 32.500 -0.095 0.000 0.728 368 K HN 0.186 nan 8.250 nan 0.000 0.448 369 L N 0.849 121.900 121.223 -0.287 0.000 2.068 369 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 369 L C 1.885 178.569 176.870 -0.310 0.000 1.076 369 L CA 1.028 55.675 54.840 -0.322 0.000 0.753 369 L CB -0.052 41.758 42.059 -0.416 0.000 0.910 369 L HN 0.110 nan 8.230 nan 0.000 0.439 370 E N -0.530 119.410 120.200 -0.434 0.000 2.452 370 E HA 0.089 4.439 4.350 -0.000 0.000 0.197 370 E C 1.559 178.041 176.600 -0.197 0.000 1.022 370 E CA 0.794 56.965 56.400 -0.383 0.000 0.890 370 E CB 0.599 29.885 29.700 -0.690 0.000 0.918 370 E HN 0.464 nan 8.360 nan 0.000 0.496 371 G N 0.831 109.544 108.800 -0.145 0.000 2.199 371 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 371 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 371 G C 0.233 175.131 174.900 -0.004 0.000 0.982 371 G CA 0.486 45.549 45.100 -0.061 0.000 0.632 371 G HN 0.283 nan 8.290 nan 0.000 0.529 372 V N 0.800 120.729 119.914 0.025 0.000 3.049 372 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 372 V C -2.369 173.854 176.094 0.215 0.000 1.148 372 V CA -1.808 60.557 62.300 0.109 0.000 0.990 372 V CB 2.480 34.364 31.823 0.101 0.000 1.039 372 V HN 0.037 nan 8.190 nan 0.000 0.430 373 P HA 0.374 nan 4.420 nan 0.000 0.276 373 P C -0.649 176.765 177.300 0.190 0.000 1.252 373 P CA -0.257 62.977 63.100 0.223 0.000 0.802 373 P CB 0.525 32.327 31.700 0.170 0.000 1.035 374 L N 0.500 121.710 121.223 -0.021 0.000 2.473 374 L HA 0.146 4.486 4.340 -0.000 0.000 0.268 374 L C 1.365 178.203 176.870 -0.053 0.000 1.215 374 L CA 0.124 54.802 54.840 -0.270 0.000 0.823 374 L CB -0.135 41.633 42.059 -0.484 0.000 1.099 374 L HN 0.485 nan 8.230 nan 0.000 0.483 375 T N -1.816 112.710 114.554 -0.048 0.000 2.766 375 T HA 0.023 4.373 4.350 -0.000 0.000 0.295 375 T C 0.873 175.584 174.700 0.018 0.000 1.024 375 T CA -0.250 61.883 62.100 0.056 0.000 1.018 375 T CB 0.392 69.278 68.868 0.030 0.000 1.002 375 T HN 0.426 nan 8.240 nan 0.000 0.532 376 F N 1.388 121.332 119.950 -0.009 0.000 2.171 376 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 376 F C 2.603 178.360 175.800 -0.071 0.000 1.090 376 F CA 1.599 59.583 58.000 -0.027 0.000 1.293 376 F CB -1.000 37.982 39.000 -0.030 0.000 1.013 376 F HN 0.755 nan 8.300 nan 0.000 0.486 377 A N 0.057 122.807 122.820 -0.116 0.000 1.933 377 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 377 A C 2.499 179.893 177.584 -0.317 0.000 1.175 377 A CA 1.662 53.560 52.037 -0.231 0.000 0.628 377 A CB -1.760 17.177 19.000 -0.105 0.000 0.814 377 A HN 0.484 nan 8.150 nan 0.000 0.444 378 G N -0.438 108.214 108.800 -0.246 0.000 2.408 378 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 378 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 378 G C 1.654 176.388 174.900 -0.277 0.000 1.150 378 G CA 0.997 45.944 45.100 -0.255 0.000 0.776 378 G HN 0.579 nan 8.290 nan 0.000 0.542 379 K N -0.167 120.043 120.400 -0.316 0.000 2.097 379 K HA 0.090 4.409 4.320 -0.000 0.000 0.205 379 K C 2.364 178.844 176.600 -0.200 0.000 1.050 379 K CA 0.690 56.841 56.287 -0.227 0.000 0.938 379 K CB -0.159 32.177 32.500 -0.272 0.000 0.718 379 K HN 0.333 nan 8.250 nan 0.000 0.442 380 I N 1.227 121.523 120.570 -0.456 0.000 2.315 380 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 380 I C 2.200 178.108 176.117 -0.348 0.000 1.117 380 I CA 0.850 61.887 61.300 -0.438 0.000 1.404 380 I CB -0.290 37.289 38.000 -0.701 0.000 1.071 380 I HN 0.169 nan 8.210 nan 0.000 0.419 381 N N 1.145 119.630 118.700 -0.359 0.000 2.084 381 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 381 N C 1.988 177.440 175.510 -0.095 0.000 1.030 381 N CA 1.459 54.365 53.050 -0.241 0.000 0.849 381 N CB 0.001 38.367 38.487 -0.203 0.000 1.012 381 N HN 0.064 nan 8.380 nan 0.000 0.423 382 R N -0.003 120.460 120.500 -0.062 0.000 2.096 382 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 382 R C 1.997 178.329 176.300 0.054 0.000 1.127 382 R CA 0.616 56.727 56.100 0.019 0.000 0.968 382 R CB -1.038 29.292 30.300 0.051 0.000 0.861 382 R HN 0.325 nan 8.270 nan 0.000 0.440 383 L N 0.817 122.062 121.223 0.036 0.000 2.056 383 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 383 L C 2.256 179.079 176.870 -0.079 0.000 1.078 383 L CA 1.908 56.652 54.840 -0.161 0.000 0.749 383 L CB -0.683 41.195 42.059 -0.302 0.000 0.901 383 L HN 0.118 nan 8.230 nan 0.000 0.433 384 A N -0.420 122.459 122.820 0.097 0.000 1.898 384 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 384 A C 2.265 179.915 177.584 0.110 0.000 1.181 384 A CA 1.979 54.168 52.037 0.253 0.000 0.620 384 A CB -0.847 18.345 19.000 0.320 0.000 0.819 384 A HN 0.494 nan 8.150 nan 0.000 0.442 385 I N -0.954 119.648 120.570 0.054 0.000 2.286 385 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 385 I C 2.688 178.813 176.117 0.013 0.000 1.115 385 I CA 1.743 63.066 61.300 0.038 0.000 1.392 385 I CB -0.180 37.833 38.000 0.022 0.000 1.065 385 I HN 0.474 nan 8.210 nan 0.000 0.418 386 M N 0.150 119.740 119.600 -0.017 0.000 2.200 386 M HA -0.149 4.330 4.480 -0.000 0.000 0.265 386 M C 2.187 178.497 176.300 0.017 0.000 1.066 386 M CA 1.611 56.886 55.300 -0.042 0.000 1.127 386 M CB 0.123 32.635 32.600 -0.146 0.000 1.379 386 M HN 0.016 nan 8.290 nan 0.000 0.420 387 V N 0.598 120.506 119.914 -0.010 0.000 2.379 387 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 387 V C 2.279 178.369 176.094 -0.006 0.000 1.044 387 V CA 1.766 64.034 62.300 -0.054 0.000 1.036 387 V CB -0.768 30.824 31.823 -0.386 0.000 0.664 387 V HN 0.487 nan 8.190 nan 0.000 0.453 388 R N 0.155 120.674 120.500 0.031 0.000 2.148 388 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 388 R C 2.309 178.630 176.300 0.035 0.000 1.103 388 R CA 1.169 57.300 56.100 0.051 0.000 0.983 388 R CB -0.535 29.813 30.300 0.080 0.000 0.874 388 R HN 0.580 nan 8.270 nan 0.000 0.451 389 G N 0.128 108.945 108.800 0.027 0.000 2.572 389 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 389 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 389 G C 1.050 175.962 174.900 0.020 0.000 1.133 389 G CA 0.246 45.357 45.100 0.019 0.000 0.791 389 G HN 0.237 nan 8.290 nan 0.000 0.538 390 N N -0.264 118.453 118.700 0.029 0.000 2.409 390 N HA 0.167 4.907 4.740 -0.000 0.000 0.174 390 N C 2.010 177.532 175.510 0.020 0.000 1.037 390 N CA 0.151 53.221 53.050 0.034 0.000 0.898 390 N CB 0.093 38.623 38.487 0.071 0.000 1.010 390 N HN 0.215 nan 8.380 nan 0.000 0.445 391 L N -0.425 120.808 121.223 0.016 0.000 2.270 391 L HA 0.270 4.610 4.340 -0.000 0.000 0.210 391 L C 0.987 177.865 176.870 0.013 0.000 1.104 391 L CA 0.003 54.850 54.840 0.011 0.000 0.804 391 L CB -0.205 41.861 42.059 0.012 0.000 0.937 391 L HN 0.082 nan 8.230 nan 0.000 0.450 401 L N 1.945 123.078 121.223 -0.149 0.000 2.265 401 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 401 L C -2.544 174.243 176.870 -0.138 0.000 1.033 401 L CA -2.029 52.736 54.840 -0.125 0.000 0.814 401 L CB 1.479 43.542 42.059 0.007 0.000 1.203 401 L HN 0.052 nan 8.230 nan 0.000 0.423 402 P HA 0.208 nan 4.420 nan 0.000 0.274 402 P C -1.017 176.350 177.300 0.112 0.000 1.231 402 P CA -0.507 62.475 63.100 -0.197 0.000 0.790 402 P CB 0.972 32.390 31.700 -0.470 0.000 0.951 403 L N 3.052 124.337 121.223 0.104 0.000 2.325 403 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 403 L C -1.250 175.728 176.870 0.179 0.000 1.004 403 L CA -0.779 54.156 54.840 0.158 0.000 0.823 403 L CB 1.150 43.279 42.059 0.116 0.000 1.236 403 L HN 0.185 nan 8.230 nan 0.000 0.415 404 L N 5.132 126.490 121.223 0.225 0.000 2.317 404 L HA 0.932 5.272 4.340 -0.000 0.000 0.281 404 L C -0.633 176.388 176.870 0.251 0.000 1.024 404 L CA -0.037 54.951 54.840 0.247 0.000 0.810 404 L CB 1.573 43.796 42.059 0.273 0.000 1.240 404 L HN 0.756 nan 8.230 nan 0.000 0.427 405 A N 3.167 126.142 122.820 0.259 0.000 2.371 405 A HA 0.948 5.267 4.320 -0.000 0.000 0.311 405 A C -0.359 177.392 177.584 0.278 0.000 1.068 405 A CA 0.150 52.324 52.037 0.229 0.000 0.744 405 A CB 1.358 20.471 19.000 0.187 0.000 1.239 405 A HN 1.013 nan 8.150 nan 0.000 0.435 406 G N -0.598 108.333 108.800 0.218 0.000 2.687 406 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 406 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 406 G C -2.133 172.795 174.900 0.046 0.000 1.420 406 G CA -0.426 44.809 45.100 0.225 0.000 0.796 406 G HN 1.016 nan 8.290 nan 0.000 0.485 407 Y N 0.803 121.083 120.300 -0.034 0.000 2.329 407 Y HA 0.482 5.032 4.550 -0.000 0.000 0.328 407 Y C -1.033 174.723 175.900 -0.239 0.000 0.992 407 Y CA -0.898 57.131 58.100 -0.120 0.000 1.151 407 Y CB 2.142 40.645 38.460 0.072 0.000 1.150 407 Y HN 0.467 nan 8.280 nan 0.000 0.450 408 D N 5.920 125.928 120.400 -0.654 0.000 2.422 408 D HA 0.039 4.679 4.640 -0.000 0.000 0.227 408 D C 0.811 176.813 176.300 -0.497 0.000 1.190 408 D CA 0.183 53.894 54.000 -0.481 0.000 0.905 408 D CB 0.714 41.236 40.800 -0.463 0.000 1.034 408 D HN 0.755 nan 8.370 nan 0.000 0.507 409 I N 3.441 123.733 120.570 -0.463 0.000 2.850 409 I HA -0.177 3.993 4.170 -0.000 0.000 0.266 409 I C 1.083 176.940 176.117 -0.434 0.000 1.257 409 I CA 1.410 62.426 61.300 -0.473 0.000 1.465 409 I CB -0.199 37.318 38.000 -0.804 0.000 1.091 409 I HN 0.480 nan 8.210 nan 0.000 0.467 410 H N -0.524 118.467 119.070 -0.131 0.000 2.586 410 H HA 0.487 5.043 4.556 -0.000 0.000 0.273 410 H C 1.148 176.422 175.328 -0.089 0.000 0.997 410 H CA 0.112 56.111 56.048 -0.081 0.000 1.177 410 H CB 0.089 29.824 29.762 -0.045 0.000 1.471 410 H HN 0.293 nan 8.280 nan 0.000 0.538 411 A N 0.882 123.658 122.820 -0.074 0.000 2.466 411 A HA 0.077 4.397 4.320 -0.000 0.000 0.238 411 A C 1.623 179.167 177.584 -0.066 0.000 1.074 411 A CA 0.309 52.286 52.037 -0.098 0.000 0.774 411 A CB 0.249 19.120 19.000 -0.214 0.000 1.015 411 A HN 0.502 nan 8.150 nan 0.000 0.498 412 S N 0.271 115.942 115.700 -0.048 0.000 2.383 412 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 412 S C 0.464 175.042 174.600 -0.036 0.000 1.026 412 S CA 1.282 59.465 58.200 -0.029 0.000 0.981 412 S CB -0.268 62.920 63.200 -0.019 0.000 0.818 412 S HN 0.807 nan 8.310 nan 0.000 0.472 413 D N 2.063 122.428 120.400 -0.058 0.000 2.441 413 D HA 0.457 5.097 4.640 -0.000 0.000 0.231 413 D C -2.119 174.135 176.300 -0.076 0.000 1.073 413 D CA -2.633 51.337 54.000 -0.050 0.000 0.850 413 D CB 1.673 42.449 40.800 -0.039 0.000 1.062 413 D HN -0.109 nan 8.370 nan 0.000 0.524 414 P HA -0.185 nan 4.420 nan 0.000 0.216 414 P C 1.213 178.533 177.300 0.032 0.000 1.150 414 P CA 0.997 64.108 63.100 0.018 0.000 0.843 414 P CB 0.283 32.038 31.700 0.092 0.000 0.787 415 Q N -0.678 119.131 119.800 0.015 0.000 2.224 415 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 415 Q C 1.646 177.627 176.000 -0.031 0.000 0.970 415 Q CA 1.735 57.547 55.803 0.015 0.000 0.865 415 Q CB -0.599 28.151 28.738 0.019 0.000 0.922 415 Q HN 0.390 nan 8.270 nan 0.000 0.445 416 S N -1.829 113.825 115.700 -0.077 0.000 2.629 416 S HA 0.410 4.880 4.470 -0.000 0.000 0.236 416 S C 1.499 175.972 174.600 -0.211 0.000 1.010 416 S CA 0.195 58.330 58.200 -0.107 0.000 0.981 416 S CB 0.621 63.777 63.200 -0.073 0.000 0.919 416 S HN 0.231 nan 8.310 nan 0.000 0.514 417 A N 1.577 124.189 122.820 -0.347 0.000 2.216 417 A HA 0.420 4.740 4.320 -0.000 0.000 0.214 417 A C 1.389 178.546 177.584 -0.712 0.000 1.160 417 A CA 0.527 52.176 52.037 -0.646 0.000 0.725 417 A CB -1.107 17.256 19.000 -1.062 0.000 0.784 417 A HN 0.659 nan 8.150 nan 0.000 0.472 418 G N -0.023 108.530 108.800 -0.413 0.000 2.441 418 G HA2 0.438 4.398 3.960 -0.000 0.000 0.243 418 G HA3 0.438 4.398 3.960 -0.000 0.000 0.243 418 G C -0.058 174.691 174.900 -0.251 0.000 1.281 418 G CA -0.403 44.557 45.100 -0.233 0.000 0.854 418 G HN 0.294 nan 8.290 nan 0.000 0.560 419 R N 1.019 121.375 120.500 -0.241 0.000 2.686 419 R HA 0.509 4.849 4.340 -0.000 0.000 0.283 419 R C -1.022 175.275 176.300 -0.003 0.000 0.978 419 R CA -0.772 55.199 56.100 -0.216 0.000 0.897 419 R CB 2.274 32.194 30.300 -0.633 0.000 1.192 419 R HN 0.475 nan 8.270 nan 0.000 0.457 420 I N 1.777 122.381 120.570 0.057 0.000 2.478 420 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 420 I C -0.689 175.504 176.117 0.128 0.000 1.042 420 I CA -0.971 60.394 61.300 0.108 0.000 1.067 420 I CB 2.450 40.490 38.000 0.067 0.000 1.233 420 I HN 0.080 nan 8.210 nan 0.000 0.431 421 V N 4.774 124.787 119.914 0.165 0.000 2.531 421 V HA 0.555 4.674 4.120 -0.000 0.000 0.301 421 V C -0.040 176.093 176.094 0.066 0.000 1.034 421 V CA -0.472 61.899 62.300 0.118 0.000 0.865 421 V CB 1.967 33.878 31.823 0.147 0.000 0.995 421 V HN 0.861 nan 8.190 nan 0.000 0.424 422 S N 3.773 119.445 115.700 -0.046 0.000 2.689 422 S HA 0.881 5.351 4.470 -0.000 0.000 0.306 422 S C -1.131 173.296 174.600 -0.288 0.000 1.104 422 S CA -0.646 57.539 58.200 -0.026 0.000 0.973 422 S CB 1.931 65.130 63.200 -0.001 0.000 1.121 422 S HN 0.305 nan 8.310 nan 0.000 0.523 423 F N 1.119 121.090 119.950 0.036 0.000 2.529 423 F HA 0.413 4.940 4.527 -0.000 0.000 0.320 423 F C 0.017 175.816 175.800 -0.002 0.000 1.118 423 F CA -0.745 57.274 58.000 0.031 0.000 0.915 423 F CB 1.749 40.757 39.000 0.013 0.000 1.161 423 F HN 0.764 nan 8.300 nan 0.000 0.445 424 D N 1.383 121.847 120.400 0.106 0.000 2.423 424 D HA 0.436 5.075 4.640 -0.000 0.000 0.255 424 D C 1.120 177.464 176.300 0.074 0.000 1.174 424 D CA -0.387 53.645 54.000 0.052 0.000 1.008 424 D CB 0.620 41.416 40.800 -0.006 0.000 1.101 424 D HN 0.519 nan 8.370 nan 0.000 0.516 425 A N 0.293 123.133 122.820 0.035 0.000 1.948 425 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 425 A C 2.110 179.714 177.584 0.034 0.000 1.177 425 A CA 2.398 54.451 52.037 0.026 0.000 0.636 425 A CB -1.421 17.584 19.000 0.009 0.000 0.815 425 A HN 0.738 nan 8.150 nan 0.000 0.449 426 A N -2.070 120.771 122.820 0.035 0.000 2.235 426 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 426 A C 1.797 179.426 177.584 0.074 0.000 1.172 426 A CA 1.249 53.309 52.037 0.039 0.000 0.786 426 A CB -0.965 18.047 19.000 0.021 0.000 0.804 426 A HN 2.008 nan 8.150 nan 0.000 0.479 427 G N -2.036 106.836 108.800 0.121 0.000 2.132 427 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.234 427 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.234 427 G C 0.543 175.640 174.900 0.328 0.000 0.989 427 G CA 0.132 45.358 45.100 0.211 0.000 0.676 427 G HN 1.380 nan 8.290 nan 0.000 0.522 428 G N 0.264 109.183 108.800 0.199 0.000 2.356 428 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 428 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 428 G C 0.691 175.568 174.900 -0.039 0.000 1.145 428 G CA -0.189 44.968 45.100 0.095 0.000 0.850 428 G HN 0.879 nan 8.290 nan 0.000 0.487 429 W N 1.886 123.014 121.300 -0.286 0.000 2.237 429 W HA 0.557 5.217 4.660 -0.000 0.000 0.335 429 W C -0.805 175.487 176.519 -0.379 0.000 1.230 429 W CA -1.122 55.804 57.345 -0.698 0.000 1.253 429 W CB 0.654 29.743 29.460 -0.619 0.000 1.129 429 W HN 0.298 nan 8.180 nan 0.000 0.590 430 N N 2.510 121.094 118.700 -0.193 0.000 2.533 430 N HA 0.287 5.027 4.740 -0.000 0.000 0.289 430 N C -1.337 174.188 175.510 0.026 0.000 1.103 430 N CA -0.550 52.396 53.050 -0.175 0.000 0.877 430 N CB 1.580 39.952 38.487 -0.191 0.000 1.419 430 N HN 0.424 nan 8.380 nan 0.000 0.517 431 I N 2.238 122.887 120.570 0.131 0.000 2.471 431 I HA 0.019 4.189 4.170 -0.000 0.000 0.286 431 I C 0.594 176.727 176.117 0.026 0.000 1.079 431 I CA -0.032 61.359 61.300 0.152 0.000 1.398 431 I CB 0.603 38.743 38.000 0.234 0.000 1.403 431 I HN 0.161 nan 8.210 nan 0.000 0.530 432 E N 6.257 126.461 120.200 0.006 0.000 2.194 432 E HA 0.063 4.413 4.350 -0.000 0.000 0.284 432 E C 0.124 176.683 176.600 -0.068 0.000 1.035 432 E CA 0.011 56.377 56.400 -0.058 0.000 0.836 432 E CB 1.408 31.064 29.700 -0.074 0.000 1.070 432 E HN 0.449 nan 8.360 nan 0.000 0.401 433 E N 1.861 122.006 120.200 -0.092 0.000 2.481 433 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 433 E C 0.535 177.062 176.600 -0.122 0.000 1.027 433 E CA 0.235 56.585 56.400 -0.083 0.000 0.900 433 E CB 0.411 30.074 29.700 -0.061 0.000 0.993 433 E HN 0.413 nan 8.360 nan 0.000 0.482 434 E N -1.076 118.993 120.200 -0.217 0.000 2.479 434 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 434 E C 0.929 177.261 176.600 -0.448 0.000 1.049 434 E CA 0.442 56.651 56.400 -0.318 0.000 0.870 434 E CB 0.658 30.103 29.700 -0.425 0.000 0.944 434 E HN 0.340 nan 8.360 nan 0.000 0.492 435 G N 1.007 109.602 108.800 -0.342 0.000 2.284 435 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 435 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 435 G C -0.090 174.638 174.900 -0.287 0.000 1.009 435 G CA 0.173 45.079 45.100 -0.324 0.000 0.625 435 G HN 0.313 nan 8.290 nan 0.000 0.501 436 Y N -1.391 118.719 120.300 -0.316 0.000 2.670 436 Y HA 0.876 5.426 4.550 -0.000 0.000 0.334 436 Y C -0.742 175.096 175.900 -0.104 0.000 1.185 436 Y CA -1.147 56.839 58.100 -0.189 0.000 1.053 436 Y CB 1.163 39.472 38.460 -0.251 0.000 1.298 436 Y HN 0.439 nan 8.280 nan 0.000 0.459 437 Q N 1.398 121.296 119.800 0.162 0.000 2.522 437 Q HA 0.868 5.208 4.340 -0.000 0.000 0.285 437 Q C -2.057 174.026 176.000 0.139 0.000 0.982 437 Q CA -0.230 55.636 55.803 0.105 0.000 0.805 437 Q CB 2.597 31.352 28.738 0.027 0.000 1.457 437 Q HN 1.329 nan 8.270 nan 0.000 0.394 438 A N 0.822 123.705 122.820 0.105 0.000 2.572 438 A HA 0.872 5.192 4.320 -0.000 0.000 0.295 438 A C -1.351 176.268 177.584 0.059 0.000 1.072 438 A CA -0.029 52.060 52.037 0.087 0.000 0.691 438 A CB 1.376 20.429 19.000 0.089 0.000 1.291 438 A HN 1.225 nan 8.150 nan 0.000 0.404 439 V N -1.301 118.645 119.914 0.053 0.000 2.962 439 V HA 1.040 5.160 4.120 -0.000 0.000 0.313 439 V C 0.232 176.345 176.094 0.032 0.000 1.099 439 V CA 0.059 62.381 62.300 0.037 0.000 0.971 439 V CB 0.931 32.777 31.823 0.038 0.000 1.028 439 V HN 2.872 nan 8.190 nan 0.000 0.430 440 G N 2.285 111.097 108.800 0.020 0.000 2.384 440 G HA2 0.164 4.124 3.960 -0.000 0.000 0.668 440 G HA3 0.164 4.124 3.960 -0.000 0.000 0.668 440 G C 0.483 175.395 174.900 0.021 0.000 1.280 440 G CA 0.333 45.446 45.100 0.021 0.000 0.992 440 G HN 2.205 nan 8.290 nan 0.000 0.512 441 S N -1.266 114.452 115.700 0.031 0.000 2.447 441 S HA 0.207 4.677 4.470 -0.000 0.000 0.233 441 S C 1.981 176.629 174.600 0.080 0.000 1.006 441 S CA 1.905 60.130 58.200 0.041 0.000 0.957 441 S CB 0.093 63.321 63.200 0.047 0.000 0.773 441 S HN 2.130 nan 8.310 nan 0.000 0.507 442 G N 1.069 109.932 108.800 0.106 0.000 3.393 442 G HA2 0.267 4.227 3.960 -0.000 0.000 0.255 442 G HA3 0.267 4.227 3.960 -0.000 0.000 0.255 442 G C 1.202 176.180 174.900 0.130 0.000 1.097 442 G CA 0.317 45.546 45.100 0.215 0.000 0.780 442 G HN 0.612 nan 8.290 nan 0.000 0.540 443 S N 0.601 116.321 115.700 0.034 0.000 2.382 443 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 443 S C 2.166 176.747 174.600 -0.032 0.000 1.027 443 S CA 0.722 58.931 58.200 0.015 0.000 0.991 443 S CB -0.243 62.963 63.200 0.009 0.000 0.823 443 S HN 0.069 nan 8.310 nan 0.000 0.469 444 L N 0.540 121.663 121.223 -0.167 0.000 2.083 444 L HA 0.165 4.505 4.340 -0.000 0.000 0.209 444 L C 2.275 179.011 176.870 -0.223 0.000 1.083 444 L CA 1.228 55.916 54.840 -0.252 0.000 0.752 444 L CB -1.691 40.120 42.059 -0.413 0.000 0.899 444 L HN 0.285 nan 8.230 nan 0.000 0.433 445 F N -0.483 119.476 119.950 0.016 0.000 2.206 445 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 445 F C 2.441 178.248 175.800 0.012 0.000 1.090 445 F CA 0.840 58.848 58.000 0.012 0.000 1.323 445 F CB -1.219 37.784 39.000 0.005 0.000 1.028 445 F HN 0.044 nan 8.300 nan 0.000 0.492 446 A N -0.022 122.910 122.820 0.187 0.000 1.929 446 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 446 A C 2.252 179.859 177.584 0.039 0.000 1.176 446 A CA 1.296 53.397 52.037 0.107 0.000 0.628 446 A CB -0.513 18.544 19.000 0.095 0.000 0.816 446 A HN 0.274 nan 8.150 nan 0.000 0.444 447 K N -0.165 120.268 120.400 0.054 0.000 2.103 447 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 447 K C 2.203 178.824 176.600 0.035 0.000 1.052 447 K CA 1.373 57.706 56.287 0.077 0.000 0.945 447 K CB -0.116 32.473 32.500 0.148 0.000 0.722 447 K HN 0.414 nan 8.250 nan 0.000 0.443 448 S N 0.399 116.127 115.700 0.047 0.000 2.428 448 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 448 S C 1.949 176.567 174.600 0.029 0.000 1.014 448 S CA 1.098 59.328 58.200 0.051 0.000 0.957 448 S CB -0.003 63.240 63.200 0.071 0.000 0.784 448 S HN 0.298 nan 8.310 nan 0.000 0.499 449 S N 1.489 117.203 115.700 0.023 0.000 2.362 449 S HA 0.054 4.524 4.470 -0.000 0.000 0.221 449 S C 1.919 176.474 174.600 -0.076 0.000 1.032 449 S CA 0.781 58.986 58.200 0.009 0.000 0.973 449 S CB -0.320 62.907 63.200 0.044 0.000 0.849 449 S HN 0.418 nan 8.310 nan 0.000 0.465 450 M N 1.147 120.624 119.600 -0.205 0.000 2.202 450 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 450 M C 2.317 178.332 176.300 -0.475 0.000 1.063 450 M CA 1.504 56.535 55.300 -0.449 0.000 1.097 450 M CB -0.368 31.689 32.600 -0.904 0.000 1.382 450 M HN 0.336 nan 8.290 nan 0.000 0.413 451 K N 0.552 120.769 120.400 -0.305 0.000 2.103 451 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 451 K C 1.723 178.353 176.600 0.050 0.000 1.048 451 K CA 1.221 57.507 56.287 -0.002 0.000 0.930 451 K CB 0.167 32.727 32.500 0.100 0.000 0.716 451 K HN 0.140 nan 8.250 nan 0.000 0.444 452 K N 0.111 120.522 120.400 0.017 0.000 2.361 452 K HA 0.057 4.376 4.320 -0.000 0.000 0.196 452 K C 1.669 178.290 176.600 0.034 0.000 1.039 452 K CA 0.507 56.815 56.287 0.036 0.000 1.001 452 K CB 0.442 32.959 32.500 0.028 0.000 0.795 452 K HN 0.255 nan 8.250 nan 0.000 0.495 453 L N -1.089 120.147 121.223 0.022 0.000 2.701 453 L HA 0.106 4.446 4.340 -0.000 0.000 0.238 453 L C 1.849 178.762 176.870 0.071 0.000 1.106 453 L CA -0.050 54.806 54.840 0.028 0.000 0.898 453 L CB -0.131 41.931 42.059 0.005 0.000 1.188 453 L HN -0.043 nan 8.230 nan 0.000 0.508 454 Y N 1.830 122.097 120.300 -0.055 0.000 2.256 454 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 454 Y C 2.837 178.764 175.900 0.045 0.000 1.155 454 Y CA 1.404 59.505 58.100 0.003 0.000 1.203 454 Y CB -0.182 38.321 38.460 0.071 0.000 0.980 454 Y HN 0.285 nan 8.280 nan 0.000 0.530 455 S N -0.653 115.055 115.700 0.013 0.000 2.440 455 S HA -0.273 4.197 4.470 -0.000 0.000 0.238 455 S C 1.635 176.175 174.600 -0.101 0.000 1.010 455 S CA 1.511 59.678 58.200 -0.055 0.000 0.972 455 S CB -0.578 62.630 63.200 0.015 0.000 0.774 455 S HN 0.685 nan 8.310 nan 0.000 0.501 456 Q N 0.594 120.344 119.800 -0.083 0.000 2.435 456 Q HA 0.190 4.530 4.340 -0.000 0.000 0.207 456 Q C -0.152 175.784 176.000 -0.107 0.000 0.956 456 Q CA 0.235 55.993 55.803 -0.075 0.000 0.917 456 Q CB -0.029 28.683 28.738 -0.044 0.000 0.997 456 Q HN 0.410 nan 8.270 nan 0.000 0.497 457 V N 2.276 122.075 119.914 -0.191 0.000 2.403 457 V HA -0.020 4.100 4.120 -0.000 0.000 0.265 457 V C 1.154 177.159 176.094 -0.148 0.000 1.034 457 V CA 1.068 63.260 62.300 -0.180 0.000 1.036 457 V CB 0.573 32.240 31.823 -0.259 0.000 1.032 457 V HN 0.392 nan 8.190 nan 0.000 0.478 458 T N -0.611 113.898 114.554 -0.075 0.000 2.975 458 T HA 0.253 4.603 4.350 -0.000 0.000 0.261 458 T C 0.137 174.843 174.700 0.009 0.000 0.984 458 T CA 0.339 62.417 62.100 -0.037 0.000 0.911 458 T CB 0.374 69.219 68.868 -0.039 0.000 1.127 458 T HN 0.696 nan 8.240 nan 0.000 0.514 459 D N -0.960 119.428 120.400 -0.020 0.000 2.779 459 D HA 0.371 5.010 4.640 -0.000 0.000 0.331 459 D C 1.301 177.380 176.300 -0.368 0.000 1.331 459 D CA -0.169 53.801 54.000 -0.050 0.000 0.866 459 D CB 0.584 41.354 40.800 -0.049 0.000 1.409 459 D HN -0.021 nan 8.370 nan 0.000 0.486 460 G N -0.395 108.012 108.800 -0.656 0.000 2.440 460 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 460 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 460 G C 1.031 175.644 174.900 -0.479 0.000 1.154 460 G CA 1.412 45.891 45.100 -1.035 0.000 0.767 460 G HN 0.627 nan 8.290 nan 0.000 0.552 461 D N 0.311 120.549 120.400 -0.270 0.000 2.117 461 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 461 D C 2.801 179.018 176.300 -0.139 0.000 0.982 461 D CA 1.615 55.514 54.000 -0.168 0.000 0.828 461 D CB 0.011 40.742 40.800 -0.116 0.000 0.967 461 D HN 0.388 nan 8.370 nan 0.000 0.464 462 S N -1.211 114.407 115.700 -0.137 0.000 2.461 462 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 462 S C 2.163 176.716 174.600 -0.078 0.000 1.005 462 S CA 0.680 58.825 58.200 -0.093 0.000 0.942 462 S CB -0.288 62.865 63.200 -0.079 0.000 0.776 462 S HN 0.274 nan 8.310 nan 0.000 0.514 463 G N 1.981 110.710 108.800 -0.118 0.000 2.402 463 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 463 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 463 G C 1.322 176.222 174.900 0.001 0.000 1.162 463 G CA 0.841 45.925 45.100 -0.026 0.000 0.777 463 G HN 0.473 nan 8.290 nan 0.000 0.539 464 L N 0.456 121.641 121.223 -0.065 0.000 2.141 464 L HA 0.150 4.490 4.340 -0.000 0.000 0.209 464 L C 2.608 179.468 176.870 -0.018 0.000 1.094 464 L CA 1.680 56.501 54.840 -0.031 0.000 0.763 464 L CB -0.390 41.631 42.059 -0.064 0.000 0.908 464 L HN 0.168 nan 8.230 nan 0.000 0.437 465 R N -1.100 119.379 120.500 -0.035 0.000 2.073 465 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 465 R C 2.045 178.340 176.300 -0.007 0.000 1.120 465 R CA 1.602 57.685 56.100 -0.030 0.000 0.967 465 R CB -0.166 30.107 30.300 -0.046 0.000 0.862 465 R HN 0.354 nan 8.270 nan 0.000 0.436 466 V N 0.988 120.907 119.914 0.007 0.000 2.427 466 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 466 V C 2.452 178.571 176.094 0.042 0.000 1.051 466 V CA 1.740 64.055 62.300 0.026 0.000 1.048 466 V CB -0.494 31.357 31.823 0.047 0.000 0.666 466 V HN 0.459 nan 8.190 nan 0.000 0.456 467 A N -0.209 122.645 122.820 0.057 0.000 1.933 467 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 467 A C 2.339 179.964 177.584 0.069 0.000 1.175 467 A CA 2.006 54.085 52.037 0.070 0.000 0.628 467 A CB -0.531 18.518 19.000 0.082 0.000 0.814 467 A HN 0.355 nan 8.150 nan 0.000 0.444 468 V N -0.303 119.646 119.914 0.059 0.000 2.591 468 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 468 V C 2.403 178.559 176.094 0.103 0.000 1.053 468 V CA 2.036 64.383 62.300 0.079 0.000 1.068 468 V CB -0.527 31.328 31.823 0.054 0.000 0.689 468 V HN 0.756 nan 8.190 nan 0.000 0.462 469 E N 0.357 120.596 120.200 0.066 0.000 2.158 469 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 469 E C 2.231 178.904 176.600 0.122 0.000 0.982 469 E CA 1.006 57.451 56.400 0.076 0.000 0.823 469 E CB -0.136 29.570 29.700 0.010 0.000 0.766 469 E HN 0.556 nan 8.360 nan 0.000 0.468 470 A N 0.933 123.802 122.820 0.082 0.000 1.933 470 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 470 A C 2.122 179.768 177.584 0.103 0.000 1.175 470 A CA 0.865 52.947 52.037 0.074 0.000 0.628 470 A CB -0.501 18.520 19.000 0.033 0.000 0.814 470 A HN 0.298 nan 8.150 nan 0.000 0.444 471 L N -2.334 118.956 121.223 0.112 0.000 2.109 471 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 471 L C 2.547 179.481 176.870 0.107 0.000 1.086 471 L CA 1.491 56.393 54.840 0.103 0.000 0.760 471 L CB -0.525 41.595 42.059 0.102 0.000 0.910 471 L HN 0.595 nan 8.230 nan 0.000 0.437 472 Y N 1.011 121.329 120.300 0.030 0.000 2.145 472 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 472 Y C 2.376 178.275 175.900 -0.000 0.000 1.145 472 Y CA 1.763 59.873 58.100 0.017 0.000 1.148 472 Y CB -0.058 38.413 38.460 0.019 0.000 0.981 472 Y HN 0.195 nan 8.280 nan 0.000 0.507 473 D N -0.178 120.316 120.400 0.157 0.000 2.178 473 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 473 D C 2.206 178.491 176.300 -0.025 0.000 0.974 473 D CA 1.183 55.221 54.000 0.064 0.000 0.841 473 D CB -0.297 40.571 40.800 0.113 0.000 0.953 473 D HN 0.491 nan 8.370 nan 0.000 0.478 474 A N 1.207 124.050 122.820 0.038 0.000 1.877 474 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 474 A C 2.337 179.888 177.584 -0.055 0.000 1.186 474 A CA 2.082 54.165 52.037 0.077 0.000 0.620 474 A CB -0.613 18.455 19.000 0.113 0.000 0.822 474 A HN 0.231 nan 8.150 nan 0.000 0.443 475 A N -0.406 122.346 122.820 -0.113 0.000 1.930 475 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 475 A C 1.843 179.274 177.584 -0.255 0.000 1.175 475 A CA 2.026 53.958 52.037 -0.176 0.000 0.627 475 A CB -0.617 18.259 19.000 -0.208 0.000 0.815 475 A HN 0.468 nan 8.150 nan 0.000 0.443 476 D N -0.290 119.912 120.400 -0.331 0.000 2.178 476 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 476 D C 0.944 177.053 176.300 -0.319 0.000 0.980 476 D CA 1.389 55.196 54.000 -0.322 0.000 0.842 476 D CB -0.033 40.599 40.800 -0.280 0.000 0.948 476 D HN 0.411 nan 8.370 nan 0.000 0.472 477 D N -0.981 119.142 120.400 -0.462 0.000 2.423 477 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 477 D C -0.333 175.625 176.300 -0.570 0.000 1.068 477 D CA 0.096 53.661 54.000 -0.725 0.000 0.860 477 D CB 0.504 40.388 40.800 -1.528 0.000 0.992 477 D HN 0.167 nan 8.370 nan 0.000 0.504 478 D N -0.016 120.206 120.400 -0.298 0.000 2.471 478 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 478 D C 1.167 177.438 176.300 -0.048 0.000 1.116 478 D CA -0.396 53.579 54.000 -0.042 0.000 0.853 478 D CB 1.410 42.300 40.800 0.149 0.000 1.123 478 D HN -0.193 nan 8.370 nan 0.000 0.540 479 S N 2.489 118.166 115.700 -0.037 0.000 2.469 479 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 479 S C 1.737 176.323 174.600 -0.022 0.000 0.998 479 S CA 0.664 58.840 58.200 -0.040 0.000 0.957 479 S CB -0.088 63.093 63.200 -0.031 0.000 0.764 479 S HN 0.433 nan 8.310 nan 0.000 0.514 480 A N 0.683 123.503 122.820 -0.000 0.000 2.218 480 A HA 0.328 4.648 4.320 -0.000 0.000 0.209 480 A C 0.945 178.532 177.584 0.005 0.000 1.168 480 A CA 0.291 52.332 52.037 0.006 0.000 0.804 480 A CB -0.232 18.780 19.000 0.021 0.000 0.834 480 A HN 0.450 nan 8.150 nan 0.000 0.482 481 T N 0.391 114.944 114.554 -0.002 0.000 2.794 481 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 481 T C 0.282 174.961 174.700 -0.035 0.000 0.987 481 T CA -0.011 62.086 62.100 -0.005 0.000 0.993 481 T CB 1.571 70.448 68.868 0.014 0.000 0.939 481 T HN 0.306 nan 8.240 nan 0.000 0.449 482 G N 1.489 110.270 108.800 -0.032 0.000 2.338 482 G HA2 0.551 4.511 3.960 -0.000 0.000 0.298 482 G HA3 0.551 4.511 3.960 -0.000 0.000 0.298 482 G C 0.453 175.314 174.900 -0.065 0.000 1.140 482 G CA -0.612 44.456 45.100 -0.053 0.000 0.860 482 G HN 0.868 nan 8.290 nan 0.000 0.470 483 G N 1.568 110.306 108.800 -0.103 0.000 2.588 483 G HA2 0.532 4.491 3.960 -0.000 0.000 0.281 483 G HA3 0.532 4.491 3.960 -0.000 0.000 0.281 483 G C -2.420 172.442 174.900 -0.063 0.000 1.236 483 G CA -1.014 44.018 45.100 -0.113 0.000 0.969 483 G HN 0.514 nan 8.290 nan 0.000 0.504 484 P HA 0.134 nan 4.420 nan 0.000 0.267 484 P C -0.851 176.340 177.300 -0.180 0.000 1.205 484 P CA 0.044 63.108 63.100 -0.060 0.000 0.765 484 P CB 0.850 32.684 31.700 0.223 0.000 0.828 485 D N 3.392 123.561 120.400 -0.386 0.000 2.473 485 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 485 D C 0.963 177.054 176.300 -0.347 0.000 1.089 485 D CA -0.207 53.624 54.000 -0.281 0.000 0.883 485 D CB 0.487 41.148 40.800 -0.233 0.000 1.029 485 D HN 0.204 nan 8.370 nan 0.000 0.517 486 L N 2.705 123.833 121.223 -0.159 0.000 2.217 486 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 486 L C 2.250 179.104 176.870 -0.027 0.000 1.107 486 L CA 0.386 55.202 54.840 -0.040 0.000 0.783 486 L CB -0.096 41.996 42.059 0.055 0.000 0.919 486 L HN 0.299 nan 8.230 nan 0.000 0.442 487 V N 0.094 119.980 119.914 -0.047 0.000 2.307 487 V HA -0.232 3.887 4.120 -0.000 0.000 0.245 487 V C 2.339 178.411 176.094 -0.036 0.000 1.045 487 V CA 1.777 64.060 62.300 -0.029 0.000 1.024 487 V CB -0.508 31.297 31.823 -0.030 0.000 0.651 487 V HN 0.436 nan 8.190 nan 0.000 0.449 488 R N -0.255 120.201 120.500 -0.073 0.000 2.300 488 R HA 0.269 4.609 4.340 -0.000 0.000 0.199 488 R C 1.435 177.695 176.300 -0.068 0.000 0.920 488 R CA 0.616 56.678 56.100 -0.063 0.000 1.046 488 R CB 0.297 30.553 30.300 -0.073 0.000 0.984 488 R HN 0.574 nan 8.270 nan 0.000 0.493 489 G N 2.098 110.830 108.800 -0.112 0.000 2.246 489 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 489 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 489 G C -0.057 174.722 174.900 -0.202 0.000 1.055 489 G CA -0.020 45.048 45.100 -0.052 0.000 0.851 489 G HN 0.241 nan 8.290 nan 0.000 0.500 490 I N -0.374 119.891 120.570 -0.508 0.000 2.378 490 I HA 0.698 4.868 4.170 -0.000 0.000 0.291 490 I C 0.038 175.732 176.117 -0.706 0.000 0.992 490 I CA -0.917 60.162 61.300 -0.368 0.000 1.154 490 I CB 1.079 38.962 38.000 -0.196 0.000 1.315 490 I HN 0.003 nan 8.210 nan 0.000 0.448 491 F N 5.454 125.410 119.950 0.011 0.000 2.640 491 F HA 0.574 5.101 4.527 -0.000 0.000 0.324 491 F C -2.280 173.527 175.800 0.012 0.000 1.077 491 F CA -2.435 55.575 58.000 0.017 0.000 0.965 491 F CB 0.943 39.953 39.000 0.016 0.000 1.351 491 F HN 0.179 nan 8.300 nan 0.000 0.487 492 P HA 0.105 nan 4.420 nan 0.000 0.268 492 P C -0.558 176.803 177.300 0.101 0.000 1.208 492 P CA -0.030 63.141 63.100 0.118 0.000 0.777 492 P CB 0.418 32.190 31.700 0.121 0.000 0.875 493 T N -0.884 113.699 114.554 0.049 0.000 2.943 493 T HA 0.821 5.171 4.350 -0.000 0.000 0.284 493 T C -0.547 174.162 174.700 0.016 0.000 1.015 493 T CA -0.771 61.339 62.100 0.018 0.000 1.042 493 T CB 1.509 70.356 68.868 -0.036 0.000 1.055 493 T HN 0.454 nan 8.240 nan 0.000 0.500 494 A N 0.899 123.724 122.820 0.008 0.000 2.604 494 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 494 A C -1.268 176.328 177.584 0.020 0.000 1.067 494 A CA -0.798 51.252 52.037 0.023 0.000 0.683 494 A CB 1.679 20.699 19.000 0.033 0.000 1.281 494 A HN 0.896 nan 8.150 nan 0.000 0.407 495 V N 1.817 121.757 119.914 0.043 0.000 2.735 495 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 495 V C -0.679 175.466 176.094 0.085 0.000 1.061 495 V CA -0.445 61.887 62.300 0.053 0.000 0.913 495 V CB 1.897 33.758 31.823 0.064 0.000 1.005 495 V HN 0.833 nan 8.190 nan 0.000 0.428 496 I N 5.048 125.667 120.570 0.082 0.000 2.498 496 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 496 I C -1.284 174.901 176.117 0.114 0.000 1.032 496 I CA -0.584 60.793 61.300 0.129 0.000 1.073 496 I CB 1.370 39.432 38.000 0.104 0.000 1.251 496 I HN 0.562 nan 8.210 nan 0.000 0.426 497 I N 7.008 127.669 120.570 0.151 0.000 2.466 497 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 497 I C -1.150 174.985 176.117 0.031 0.000 1.026 497 I CA -0.502 60.851 61.300 0.089 0.000 1.078 497 I CB 1.644 39.733 38.000 0.149 0.000 1.249 497 I HN 0.539 nan 8.210 nan 0.000 0.429 498 D N 4.730 125.040 120.400 -0.149 0.000 2.904 498 D HA 0.459 5.099 4.640 -0.000 0.000 0.290 498 D C 0.863 176.642 176.300 -0.869 0.000 1.180 498 D CA -0.509 53.209 54.000 -0.471 0.000 1.065 498 D CB 0.802 41.519 40.800 -0.138 0.000 1.386 498 D HN 0.357 nan 8.370 nan 0.000 0.599 499 A N -0.625 121.670 122.820 -0.874 0.000 2.076 499 A HA -0.130 4.189 4.320 -0.000 0.000 0.220 499 A C 1.178 178.732 177.584 -0.050 0.000 1.160 499 A CA 1.644 53.385 52.037 -0.494 0.000 0.653 499 A CB -0.739 18.158 19.000 -0.170 0.000 0.801 499 A HN 0.513 nan 8.150 nan 0.000 0.455 500 D N -0.887 119.461 120.400 -0.087 0.000 2.340 500 D HA 0.356 4.996 4.640 -0.000 0.000 0.220 500 D C 1.086 177.303 176.300 -0.138 0.000 1.039 500 D CA 1.244 55.218 54.000 -0.045 0.000 0.866 500 D CB 0.211 40.982 40.800 -0.048 0.000 0.913 500 D HN 0.614 nan 8.370 nan 0.000 0.523 501 G N 0.401 109.055 108.800 -0.244 0.000 2.525 501 G HA2 0.141 4.101 3.960 -0.000 0.000 0.685 501 G HA3 0.141 4.101 3.960 -0.000 0.000 0.685 501 G C -0.804 173.934 174.900 -0.270 0.000 1.290 501 G CA -0.504 44.268 45.100 -0.547 0.000 0.915 501 G HN 0.328 nan 8.290 nan 0.000 0.548 502 A N -0.659 122.012 122.820 -0.250 0.000 2.320 502 A HA 0.874 5.194 4.320 -0.000 0.000 0.287 502 A C 0.593 178.142 177.584 -0.059 0.000 1.181 502 A CA 0.381 52.367 52.037 -0.085 0.000 0.831 502 A CB 0.636 19.617 19.000 -0.031 0.000 1.102 502 A HN 2.387 nan 8.150 nan 0.000 0.513 503 V N 0.214 120.115 119.914 -0.020 0.000 2.876 503 V HA 0.545 4.664 4.120 -0.000 0.000 0.312 503 V C -0.896 175.201 176.094 0.004 0.000 1.085 503 V CA -1.137 61.155 62.300 -0.014 0.000 0.945 503 V CB 2.023 33.833 31.823 -0.021 0.000 1.017 503 V HN 0.729 nan 8.190 nan 0.000 0.428 504 D N 2.612 123.013 120.400 0.002 0.000 2.351 504 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 504 D C -0.001 176.298 176.300 -0.002 0.000 1.137 504 D CA 0.158 54.158 54.000 0.001 0.000 0.879 504 D CB 2.093 42.892 40.800 -0.001 0.000 1.181 504 D HN 0.529 nan 8.370 nan 0.000 0.448 505 V N 4.813 124.726 119.914 -0.002 0.000 2.555 505 V HA 0.112 4.232 4.120 -0.000 0.000 0.286 505 V C -1.806 174.280 176.094 -0.013 0.000 1.044 505 V CA -1.235 61.060 62.300 -0.009 0.000 1.026 505 V CB 0.750 32.569 31.823 -0.007 0.000 0.981 505 V HN 0.406 nan 8.190 nan 0.000 0.480 506 P HA 0.064 nan 4.420 nan 0.000 0.268 506 P C 0.896 178.176 177.300 -0.033 0.000 1.205 506 P CA -0.036 63.051 63.100 -0.023 0.000 0.771 506 P CB 0.607 32.289 31.700 -0.030 0.000 0.858 507 E N 2.136 122.325 120.200 -0.017 0.000 2.130 507 E HA -0.247 4.102 4.350 -0.000 0.000 0.196 507 E C 1.608 178.137 176.600 -0.117 0.000 0.998 507 E CA 1.858 58.247 56.400 -0.018 0.000 0.806 507 E CB -0.098 29.631 29.700 0.047 0.000 0.738 507 E HN 0.542 nan 8.360 nan 0.000 0.459 508 S N 0.403 116.043 115.700 -0.100 0.000 2.374 508 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 508 S C 2.032 176.532 174.600 -0.166 0.000 1.037 508 S CA 1.352 59.471 58.200 -0.136 0.000 1.024 508 S CB -0.374 62.778 63.200 -0.080 0.000 0.861 508 S HN 0.145 nan 8.310 nan 0.000 0.456 509 R N 1.421 121.845 120.500 -0.126 0.000 2.090 509 R HA 0.256 4.596 4.340 -0.000 0.000 0.228 509 R C 2.097 178.304 176.300 -0.154 0.000 1.110 509 R CA 1.473 57.501 56.100 -0.120 0.000 0.973 509 R CB -1.011 29.238 30.300 -0.084 0.000 0.869 509 R HN 0.610 nan 8.270 nan 0.000 0.440 510 I N 0.264 120.735 120.570 -0.165 0.000 2.226 510 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 510 I C 2.274 178.169 176.117 -0.372 0.000 1.100 510 I CA 1.362 62.561 61.300 -0.169 0.000 1.374 510 I CB -0.395 37.566 38.000 -0.066 0.000 1.057 510 I HN 0.249 nan 8.210 nan 0.000 0.413 511 A N 0.495 122.897 122.820 -0.696 0.000 1.877 511 A HA -0.234 4.085 4.320 -0.000 0.000 0.216 511 A C 2.223 179.502 177.584 -0.509 0.000 1.186 511 A CA 1.777 53.099 52.037 -1.192 0.000 0.620 511 A CB -0.608 17.679 19.000 -1.188 0.000 0.822 511 A HN 0.444 nan 8.150 nan 0.000 0.443 512 E N -0.171 119.844 120.200 -0.308 0.000 2.077 512 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 512 E C 1.971 178.489 176.600 -0.137 0.000 0.989 512 E CA 1.288 57.584 56.400 -0.175 0.000 0.800 512 E CB -0.332 29.289 29.700 -0.132 0.000 0.746 512 E HN 0.637 nan 8.360 nan 0.000 0.452 513 L N 0.578 121.719 121.223 -0.137 0.000 2.046 513 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 513 L C 2.609 179.429 176.870 -0.083 0.000 1.077 513 L CA 1.082 55.864 54.840 -0.097 0.000 0.747 513 L CB -0.502 41.510 42.059 -0.078 0.000 0.896 513 L HN 0.141 nan 8.230 nan 0.000 0.432 514 A N 0.146 122.928 122.820 -0.064 0.000 1.902 514 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 514 A C 2.404 179.985 177.584 -0.006 0.000 1.181 514 A CA 1.528 53.579 52.037 0.022 0.000 0.623 514 A CB -0.481 18.648 19.000 0.215 0.000 0.818 514 A HN 0.306 nan 8.150 nan 0.000 0.443 515 R N -0.545 119.946 120.500 -0.015 0.000 2.073 515 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 515 R C 2.499 178.769 176.300 -0.049 0.000 1.134 515 R CA 1.285 57.381 56.100 -0.007 0.000 0.952 515 R CB -0.498 29.793 30.300 -0.014 0.000 0.850 515 R HN 0.518 nan 8.270 nan 0.000 0.433 516 A N 1.111 123.888 122.820 -0.071 0.000 1.902 516 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 516 A C 2.156 179.673 177.584 -0.111 0.000 1.181 516 A CA 1.300 53.290 52.037 -0.079 0.000 0.623 516 A CB -0.485 18.469 19.000 -0.075 0.000 0.818 516 A HN 0.195 nan 8.150 nan 0.000 0.443 517 I N -0.335 120.141 120.570 -0.158 0.000 2.179 517 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 517 I C 2.304 178.225 176.117 -0.326 0.000 1.088 517 I CA 1.329 62.472 61.300 -0.262 0.000 1.357 517 I CB -0.256 37.523 38.000 -0.368 0.000 1.051 517 I HN 0.318 nan 8.210 nan 0.000 0.409 518 I N 0.401 120.800 120.570 -0.286 0.000 2.179 518 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 518 I C 2.598 178.663 176.117 -0.086 0.000 1.088 518 I CA 1.489 62.684 61.300 -0.175 0.000 1.357 518 I CB -0.345 37.641 38.000 -0.023 0.000 1.051 518 I HN 0.252 nan 8.210 nan 0.000 0.409 519 E N 1.028 121.187 120.200 -0.069 0.000 2.077 519 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 519 E C 2.198 178.770 176.600 -0.047 0.000 0.989 519 E CA 1.846 58.221 56.400 -0.043 0.000 0.800 519 E CB -0.205 29.474 29.700 -0.035 0.000 0.746 519 E HN 0.346 nan 8.360 nan 0.000 0.452 520 S N -0.545 115.114 115.700 -0.068 0.000 2.447 520 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 520 S C 1.863 176.433 174.600 -0.050 0.000 1.006 520 S CA 0.766 58.931 58.200 -0.059 0.000 0.957 520 S CB -0.210 62.948 63.200 -0.070 0.000 0.773 520 S HN 0.297 nan 8.310 nan 0.000 0.507 521 R N 0.757 121.221 120.500 -0.060 0.000 2.246 521 R HA 0.263 4.602 4.340 -0.000 0.000 0.199 521 R C 0.732 177.031 176.300 -0.002 0.000 0.984 521 R CA 0.274 56.358 56.100 -0.028 0.000 1.015 521 R CB 0.048 30.332 30.300 -0.026 0.000 0.930 521 R HN 0.334 nan 8.270 nan 0.000 0.475 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517