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 3mfe_1_P DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL 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 0.000 174.736 174.700 0.060 0.000 1.109 302 T CA 0.000 62.137 62.100 0.061 0.000 1.349 302 T CB 0.000 68.914 68.868 0.077 0.000 0.612 303 I N 2.507 123.118 120.570 0.068 0.000 2.499 303 I HA 0.659 4.828 4.170 -0.002 0.000 0.288 303 I C -0.240 175.930 176.117 0.088 0.000 1.048 303 I CA -1.218 60.125 61.300 0.073 0.000 1.062 303 I CB 1.960 40.004 38.000 0.072 0.000 1.238 303 I HN 0.546 nan 8.210 nan 0.000 0.426 304 V N 2.753 122.723 119.914 0.093 0.000 2.815 304 V HA 1.030 5.148 4.120 -0.002 0.000 0.314 304 V C -0.411 175.755 176.094 0.121 0.000 1.064 304 V CA -0.532 61.834 62.300 0.109 0.000 0.952 304 V CB 1.748 33.635 31.823 0.106 0.000 1.020 304 V HN 0.829 nan 8.190 nan 0.000 0.439 305 A N 4.106 127.009 122.820 0.139 0.000 2.488 305 A HA 0.948 5.266 4.320 -0.002 0.000 0.298 305 A C -1.152 176.537 177.584 0.174 0.000 1.044 305 A CA -0.547 51.579 52.037 0.149 0.000 0.693 305 A CB 1.652 20.735 19.000 0.137 0.000 1.272 305 A HN 2.216 nan 8.150 nan 0.000 0.402 306 L N -1.153 120.190 121.223 0.200 0.000 2.466 306 L HA 0.747 5.085 4.340 -0.002 0.000 0.258 306 L C -0.760 176.266 176.870 0.259 0.000 0.973 306 L CA -0.817 54.174 54.840 0.251 0.000 0.826 306 L CB 1.526 43.788 42.059 0.337 0.000 1.372 306 L HN 0.493 nan 8.230 nan 0.000 0.409 307 K N 1.703 122.263 120.400 0.266 0.000 2.205 307 K HA 0.571 4.890 4.320 -0.002 0.000 0.279 307 K C -1.369 175.406 176.600 0.292 0.000 1.027 307 K CA -0.411 55.987 56.287 0.184 0.000 0.932 307 K CB 1.009 33.586 32.500 0.127 0.000 1.032 307 K HN 0.722 nan 8.250 nan 0.000 0.466 308 Y N 0.017 120.410 120.300 0.156 0.000 2.602 308 Y HA 0.551 5.100 4.550 -0.003 0.000 0.342 308 Y C -2.961 172.986 175.900 0.079 0.000 1.029 308 Y CA -3.882 54.272 58.100 0.089 0.000 1.080 308 Y CB 0.430 38.930 38.460 0.066 0.000 1.284 308 Y HN 0.395 nan 8.280 nan 0.000 0.485 309 P HA 0.217 nan 4.420 nan 0.000 0.266 309 P C 0.628 178.039 177.300 0.184 0.000 1.215 309 P CA 2.012 65.207 63.100 0.158 0.000 0.763 309 P CB 0.757 32.543 31.700 0.143 0.000 0.806 310 G N 2.085 110.928 108.800 0.072 0.000 2.179 310 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.260 310 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.260 310 G C 0.381 175.293 174.900 0.019 0.000 0.977 310 G CA -0.205 44.971 45.100 0.127 0.000 0.641 310 G HN 0.962 nan 8.290 nan 0.000 0.533 311 G N -2.491 106.022 108.800 -0.479 0.000 2.488 311 G HA2 0.660 4.618 3.960 -0.002 0.000 0.301 311 G HA3 0.660 4.618 3.960 -0.002 0.000 0.301 311 G C -1.587 172.765 174.900 -0.913 0.000 1.339 311 G CA 0.329 44.979 45.100 -0.750 0.000 0.803 311 G HN 1.413 nan 8.290 nan 0.000 0.482 312 V N -0.706 118.969 119.914 -0.399 0.000 2.789 312 V HA 0.813 4.932 4.120 -0.002 0.000 0.311 312 V C -1.008 175.195 176.094 0.181 0.000 1.073 312 V CA -0.769 61.488 62.300 -0.073 0.000 0.921 312 V CB 1.795 33.636 31.823 0.030 0.000 1.009 312 V HN 1.303 nan 8.190 nan 0.000 0.426 313 V N 7.752 127.824 119.914 0.264 0.000 2.656 313 V HA 0.721 4.840 4.120 -0.002 0.000 0.307 313 V C -0.662 175.540 176.094 0.180 0.000 1.051 313 V CA -0.524 61.927 62.300 0.252 0.000 0.893 313 V CB 1.768 33.759 31.823 0.281 0.000 0.999 313 V HN 0.983 nan 8.190 nan 0.000 0.426 314 M N 6.459 126.144 119.600 0.142 0.000 2.326 314 M HA 0.876 5.355 4.480 -0.002 0.000 0.306 314 M C -0.910 175.445 176.300 0.092 0.000 1.054 314 M CA -0.376 54.996 55.300 0.120 0.000 0.922 314 M CB 1.803 34.474 32.600 0.117 0.000 1.632 314 M HN 0.895 nan 8.290 nan 0.000 0.436 315 A N 2.972 125.844 122.820 0.086 0.000 2.475 315 A HA 0.974 5.293 4.320 -0.002 0.000 0.301 315 A C -0.868 176.751 177.584 0.059 0.000 1.059 315 A CA -0.496 51.581 52.037 0.066 0.000 0.710 315 A CB 1.900 20.945 19.000 0.074 0.000 1.288 315 A HN 0.942 nan 8.150 nan 0.000 0.408 316 G N 0.620 109.443 108.800 0.039 0.000 2.660 316 G HA2 0.580 4.539 3.960 -0.002 0.000 0.294 316 G HA3 0.580 4.539 3.960 -0.002 0.000 0.294 316 G C -1.033 173.885 174.900 0.030 0.000 1.369 316 G CA -0.255 44.865 45.100 0.033 0.000 0.912 316 G HN 0.896 nan 8.290 nan 0.000 0.479 317 D N -0.491 119.928 120.400 0.031 0.000 2.433 317 D HA 0.227 4.865 4.640 -0.002 0.000 0.255 317 D C 0.115 176.420 176.300 0.008 0.000 1.226 317 D CA -0.551 53.463 54.000 0.024 0.000 1.015 317 D CB 1.376 42.189 40.800 0.021 0.000 1.091 317 D HN 0.230 nan 8.370 nan 0.000 0.527 318 R N -0.548 119.951 120.500 -0.001 0.000 2.437 318 R HA 0.155 4.493 4.340 -0.002 0.000 0.257 318 R C 0.703 176.997 176.300 -0.011 0.000 0.927 318 R CA -0.419 55.676 56.100 -0.008 0.000 1.078 318 R CB -0.121 30.169 30.300 -0.018 0.000 1.161 318 R HN 0.469 nan 8.270 nan 0.000 0.529 319 R N 0.885 121.379 120.500 -0.011 0.000 2.531 319 R HA 0.271 4.609 4.340 -0.002 0.000 0.273 319 R C -0.640 175.658 176.300 -0.003 0.000 1.070 319 R CA 0.109 56.202 56.100 -0.012 0.000 1.112 319 R CB 0.935 31.225 30.300 -0.017 0.000 1.049 319 R HN -0.061 nan 8.270 nan 0.000 0.508 320 S N 1.522 117.219 115.700 -0.004 0.000 2.619 320 S HA 0.422 4.890 4.470 -0.002 0.000 0.280 320 S C -1.326 173.271 174.600 -0.004 0.000 1.150 320 S CA -0.605 57.594 58.200 -0.001 0.000 0.978 320 S CB 1.421 64.623 63.200 0.002 0.000 1.041 320 S HN 0.723 nan 8.310 nan 0.000 0.485 321 T N 1.983 116.535 114.554 -0.003 0.000 2.893 321 T HA 0.617 4.966 4.350 -0.002 0.000 0.291 321 T C -0.801 173.896 174.700 -0.004 0.000 1.028 321 T CA -0.764 61.333 62.100 -0.004 0.000 0.995 321 T CB 1.733 70.598 68.868 -0.004 0.000 1.051 321 T HN 0.465 nan 8.240 nan 0.000 0.470 322 Q N 1.255 121.052 119.800 -0.005 0.000 2.571 322 Q HA 0.545 4.884 4.340 -0.002 0.000 0.243 322 Q C 0.930 176.927 176.000 -0.004 0.000 1.055 322 Q CA 0.957 56.757 55.803 -0.005 0.000 0.815 322 Q CB 0.101 28.836 28.738 -0.005 0.000 1.151 322 Q HN 1.330 nan 8.270 nan 0.000 0.519 323 G N 2.638 111.436 108.800 -0.003 0.000 2.609 323 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.288 323 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.288 323 G C 0.742 175.641 174.900 -0.003 0.000 1.211 323 G CA 0.315 45.413 45.100 -0.002 0.000 0.963 323 G HN 0.534 nan 8.290 nan 0.000 0.541 324 N N 0.788 119.486 118.700 -0.004 0.000 2.415 324 N HA 0.190 4.928 4.740 -0.002 0.000 0.174 324 N C 1.221 176.726 175.510 -0.008 0.000 1.048 324 N CA 0.456 53.502 53.050 -0.006 0.000 0.895 324 N CB -0.051 38.432 38.487 -0.006 0.000 1.036 324 N HN 0.576 nan 8.380 nan 0.000 0.449 325 M N 1.248 120.844 119.600 -0.008 0.000 2.219 325 M HA 0.154 4.632 4.480 -0.002 0.000 0.353 325 M C 0.073 176.367 176.300 -0.010 0.000 1.304 325 M CA 0.202 55.496 55.300 -0.009 0.000 1.115 325 M CB 0.967 33.562 32.600 -0.007 0.000 1.664 325 M HN -0.143 nan 8.290 nan 0.000 0.459 326 I N 2.949 123.511 120.570 -0.012 0.000 2.421 326 I HA -0.034 4.135 4.170 -0.002 0.000 0.291 326 I C 1.153 177.264 176.117 -0.011 0.000 1.089 326 I CA 0.108 61.400 61.300 -0.014 0.000 1.354 326 I CB 0.692 38.681 38.000 -0.019 0.000 1.413 326 I HN 0.845 nan 8.210 nan 0.000 0.513 327 S N 3.629 119.324 115.700 -0.008 0.000 2.517 327 S HA 0.308 4.776 4.470 -0.002 0.000 0.214 327 S C 0.642 175.239 174.600 -0.004 0.000 0.991 327 S CA -0.035 58.162 58.200 -0.006 0.000 0.906 327 S CB 0.544 63.741 63.200 -0.004 0.000 0.789 327 S HN 0.705 nan 8.310 nan 0.000 0.513 328 G N 0.085 108.881 108.800 -0.006 0.000 2.759 328 G HA2 0.570 4.528 3.960 -0.002 0.000 0.297 328 G HA3 0.570 4.528 3.960 -0.002 0.000 0.297 328 G C -0.338 174.555 174.900 -0.011 0.000 1.434 328 G CA -0.923 44.175 45.100 -0.005 0.000 0.980 328 G HN 0.103 nan 8.290 nan 0.000 0.531 329 R N -0.082 120.410 120.500 -0.014 0.000 2.394 329 R HA 0.154 4.492 4.340 -0.002 0.000 0.220 329 R C 0.343 176.629 176.300 -0.024 0.000 0.887 329 R CA 0.650 56.735 56.100 -0.026 0.000 1.034 329 R CB 0.797 31.076 30.300 -0.035 0.000 1.179 329 R HN 0.569 nan 8.270 nan 0.000 0.561 330 D N -0.131 120.263 120.400 -0.009 0.000 2.501 330 D HA 0.062 4.700 4.640 -0.002 0.000 0.226 330 D C -0.073 176.233 176.300 0.012 0.000 1.198 330 D CA -0.272 53.727 54.000 -0.001 0.000 0.830 330 D CB 0.307 41.111 40.800 0.006 0.000 1.014 330 D HN -0.232 nan 8.370 nan 0.000 0.496 331 V N 0.962 120.883 119.914 0.011 0.000 2.540 331 V HA 0.082 4.201 4.120 -0.002 0.000 0.297 331 V C 0.801 176.899 176.094 0.007 0.000 1.024 331 V CA -0.050 62.264 62.300 0.023 0.000 1.105 331 V CB 0.177 32.014 31.823 0.022 0.000 0.938 331 V HN 0.134 nan 8.190 nan 0.000 0.482 332 R N 3.969 124.475 120.500 0.010 0.000 2.255 332 R HA 0.423 4.761 4.340 -0.002 0.000 0.326 332 R C 0.346 176.550 176.300 -0.160 0.000 0.986 332 R CA -0.463 55.577 56.100 -0.100 0.000 0.847 332 R CB 1.311 31.530 30.300 -0.135 0.000 1.111 332 R HN 0.657 nan 8.270 nan 0.000 0.452 333 K N 0.993 121.276 120.400 -0.194 0.000 2.402 333 K HA 0.175 4.493 4.320 -0.002 0.000 0.203 333 K C -0.280 176.219 176.600 -0.168 0.000 1.077 333 K CA 0.053 56.277 56.287 -0.105 0.000 1.051 333 K CB 1.302 33.794 32.500 -0.012 0.000 0.907 333 K HN 0.182 nan 8.250 nan 0.000 0.554 334 V N 1.960 121.665 119.914 -0.348 0.000 2.417 334 V HA 0.362 4.481 4.120 -0.002 0.000 0.291 334 V C -1.154 174.657 176.094 -0.471 0.000 1.024 334 V CA -0.822 61.339 62.300 -0.231 0.000 0.861 334 V CB 0.560 32.324 31.823 -0.099 0.000 0.985 334 V HN 0.040 nan 8.190 nan 0.000 0.436 335 Y N 3.385 123.733 120.300 0.080 0.000 2.477 335 Y HA 0.576 5.127 4.550 0.002 0.000 0.347 335 Y C 0.196 176.148 175.900 0.085 0.000 0.981 335 Y CA -1.017 57.129 58.100 0.076 0.000 1.033 335 Y CB 1.871 40.377 38.460 0.076 0.000 1.245 335 Y HN 0.474 nan 8.280 nan 0.000 0.455 336 I N 2.856 123.569 120.570 0.238 0.000 2.517 336 I HA 0.025 4.193 4.170 -0.002 0.000 0.285 336 I C 0.963 177.175 176.117 0.157 0.000 1.106 336 I CA 0.379 61.772 61.300 0.156 0.000 1.402 336 I CB 0.920 38.978 38.000 0.098 0.000 1.399 336 I HN 0.857 nan 8.210 nan 0.000 0.535 337 T N 0.367 115.012 114.554 0.151 0.000 3.037 337 T HA 0.119 4.467 4.350 -0.002 0.000 0.252 337 T C 0.155 174.872 174.700 0.028 0.000 1.073 337 T CA 0.045 62.214 62.100 0.114 0.000 1.091 337 T CB 0.020 69.010 68.868 0.205 0.000 0.935 337 T HN 0.731 nan 8.240 nan 0.000 0.488 338 D N -0.594 119.831 120.400 0.043 0.000 2.779 338 D HA 0.165 4.804 4.640 -0.002 0.000 0.331 338 D C -0.386 175.918 176.300 0.007 0.000 1.331 338 D CA -0.596 53.416 54.000 0.021 0.000 0.866 338 D CB 0.179 40.987 40.800 0.013 0.000 1.409 338 D HN -0.231 nan 8.370 nan 0.000 0.486 339 D N -1.172 119.213 120.400 -0.025 0.000 2.221 339 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 339 D C 0.369 176.391 176.300 -0.464 0.000 0.982 339 D CA 1.467 55.334 54.000 -0.222 0.000 0.857 339 D CB 0.024 40.686 40.800 -0.230 0.000 0.934 339 D HN 0.369 nan 8.370 nan 0.000 0.475 340 Y N -0.791 119.552 120.300 0.071 0.000 2.641 340 Y HA 0.172 4.720 4.550 -0.003 0.000 0.248 340 Y C 0.433 176.428 175.900 0.158 0.000 1.170 340 Y CA -0.348 57.816 58.100 0.105 0.000 1.201 340 Y CB 0.718 39.247 38.460 0.115 0.000 1.232 340 Y HN -0.196 nan 8.280 nan 0.000 0.537 341 T N -1.727 112.969 114.554 0.236 0.000 2.896 341 T HA 0.922 5.270 4.350 -0.002 0.000 0.297 341 T C -0.780 174.044 174.700 0.206 0.000 1.108 341 T CA -0.879 61.380 62.100 0.265 0.000 1.004 341 T CB 2.294 71.345 68.868 0.304 0.000 1.159 341 T HN 0.063 nan 8.240 nan 0.000 0.499 342 A N 1.443 124.397 122.820 0.224 0.000 2.520 342 A HA 0.883 5.202 4.320 -0.002 0.000 0.298 342 A C -0.155 177.553 177.584 0.206 0.000 1.051 342 A CA -0.819 51.336 52.037 0.197 0.000 0.690 342 A CB 1.550 20.641 19.000 0.151 0.000 1.281 342 A HN 1.494 nan 8.150 nan 0.000 0.402 343 T N -0.766 113.911 114.554 0.204 0.000 2.863 343 T HA 0.783 5.132 4.350 -0.002 0.000 0.285 343 T C -0.021 174.771 174.700 0.154 0.000 1.009 343 T CA -0.169 62.033 62.100 0.169 0.000 0.989 343 T CB 1.845 70.797 68.868 0.140 0.000 1.004 343 T HN 1.645 nan 8.240 nan 0.000 0.455 344 G N 1.953 110.829 108.800 0.127 0.000 2.626 344 G HA2 0.633 4.591 3.960 -0.002 0.000 0.304 344 G HA3 0.633 4.591 3.960 -0.002 0.000 0.304 344 G C -1.150 173.813 174.900 0.105 0.000 1.385 344 G CA -0.749 44.414 45.100 0.105 0.000 0.957 344 G HN 0.747 nan 8.290 nan 0.000 0.504 345 I N 1.673 122.303 120.570 0.100 0.000 2.441 345 I HA 0.644 4.812 4.170 -0.002 0.000 0.295 345 I C 0.425 176.573 176.117 0.052 0.000 0.994 345 I CA -0.553 60.795 61.300 0.080 0.000 1.144 345 I CB 2.270 40.315 38.000 0.076 0.000 1.314 345 I HN 0.580 nan 8.210 nan 0.000 0.445 346 A N 3.929 126.775 122.820 0.042 0.000 2.342 346 A HA 0.957 5.276 4.320 -0.002 0.000 0.323 346 A C 0.342 177.929 177.584 0.005 0.000 1.125 346 A CA 0.301 52.355 52.037 0.029 0.000 0.785 346 A CB 1.105 20.129 19.000 0.041 0.000 1.221 346 A HN 1.075 nan 8.150 nan 0.000 0.463 347 G N 0.457 109.254 108.800 -0.005 0.000 2.145 347 G HA2 0.102 4.061 3.960 -0.002 0.000 0.203 347 G HA3 0.102 4.061 3.960 -0.002 0.000 0.203 347 G C -0.122 174.757 174.900 -0.035 0.000 1.096 347 G CA 0.007 45.094 45.100 -0.022 0.000 1.282 347 G HN 1.296 nan 8.290 nan 0.000 0.474 348 T N 2.079 116.594 114.554 -0.066 0.000 2.767 348 T HA 0.613 4.961 4.350 -0.002 0.000 0.288 348 T C 1.450 176.106 174.700 -0.073 0.000 0.963 348 T CA 0.787 62.847 62.100 -0.067 0.000 1.019 348 T CB 1.556 70.373 68.868 -0.085 0.000 0.923 348 T HN 1.429 nan 8.240 nan 0.000 0.468 349 A N 3.276 126.072 122.820 -0.040 0.000 1.902 349 A HA 0.073 4.392 4.320 -0.002 0.000 0.217 349 A C 2.491 180.052 177.584 -0.039 0.000 1.181 349 A CA 1.643 53.667 52.037 -0.022 0.000 0.623 349 A CB -0.988 18.012 19.000 -0.001 0.000 0.818 349 A HN 0.926 nan 8.150 nan 0.000 0.443 350 A N -0.441 122.349 122.820 -0.049 0.000 1.902 350 A HA -0.030 4.288 4.320 -0.002 0.000 0.217 350 A C 2.220 179.748 177.584 -0.093 0.000 1.181 350 A CA 1.927 53.933 52.037 -0.053 0.000 0.623 350 A CB -0.963 18.010 19.000 -0.046 0.000 0.818 350 A HN 0.457 nan 8.150 nan 0.000 0.443 351 V N -0.205 119.612 119.914 -0.161 0.000 2.358 351 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 351 V C 3.007 178.871 176.094 -0.382 0.000 1.047 351 V CA 1.839 63.941 62.300 -0.329 0.000 1.035 351 V CB -1.372 30.194 31.823 -0.429 0.000 0.658 351 V HN 0.605 nan 8.190 nan 0.000 0.452 352 A N 0.138 122.828 122.820 -0.217 0.000 1.902 352 A HA -0.135 4.183 4.320 -0.002 0.000 0.217 352 A C 2.384 179.981 177.584 0.022 0.000 1.181 352 A CA 2.032 54.013 52.037 -0.092 0.000 0.623 352 A CB -0.677 18.312 19.000 -0.017 0.000 0.818 352 A HN 0.348 nan 8.150 nan 0.000 0.443 353 V N -0.028 119.892 119.914 0.011 0.000 2.343 353 V HA -0.270 3.848 4.120 -0.002 0.000 0.247 353 V C 2.486 178.584 176.094 0.006 0.000 1.051 353 V CA 2.310 64.621 62.300 0.018 0.000 1.036 353 V CB -0.804 31.021 31.823 0.003 0.000 0.654 353 V HN 0.764 nan 8.190 nan 0.000 0.451 354 E N -0.392 119.825 120.200 0.029 0.000 2.077 354 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 354 E C 2.128 178.857 176.600 0.216 0.000 0.989 354 E CA 1.278 57.729 56.400 0.086 0.000 0.800 354 E CB -0.110 29.640 29.700 0.083 0.000 0.746 354 E HN 0.479 nan 8.360 nan 0.000 0.452 355 F N 0.782 120.716 119.950 -0.027 0.000 2.134 355 F HA -0.071 4.452 4.527 -0.006 0.000 0.299 355 F C 2.354 178.156 175.800 0.004 0.000 1.097 355 F CA 1.083 59.064 58.000 -0.032 0.000 1.264 355 F CB -1.097 37.864 39.000 -0.065 0.000 1.001 355 F HN 0.114 nan 8.300 nan 0.000 0.479 356 A N -0.398 122.544 122.820 0.204 0.000 1.898 356 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 356 A C 2.403 180.034 177.584 0.078 0.000 1.181 356 A CA 1.673 53.800 52.037 0.150 0.000 0.620 356 A CB -0.735 18.345 19.000 0.132 0.000 0.819 356 A HN 0.305 nan 8.150 nan 0.000 0.442 357 R N -1.023 119.477 120.500 -0.000 0.000 2.075 357 R HA -0.095 4.243 4.340 -0.002 0.000 0.232 357 R C 2.047 178.349 176.300 0.003 0.000 1.126 357 R CA 1.551 57.631 56.100 -0.034 0.000 0.963 357 R CB -0.358 29.904 30.300 -0.062 0.000 0.858 357 R HN 0.437 nan 8.270 nan 0.000 0.435 358 L N -0.085 121.157 121.223 0.031 0.000 2.056 358 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 358 L C 1.962 178.846 176.870 0.023 0.000 1.078 358 L CA 1.694 56.542 54.840 0.014 0.000 0.749 358 L CB -0.771 41.296 42.059 0.013 0.000 0.901 358 L HN 0.208 nan 8.230 nan 0.000 0.433 359 Y N 0.211 120.450 120.300 -0.102 0.000 2.200 359 Y HA -0.152 4.396 4.550 -0.004 0.000 0.290 359 Y C 2.371 178.236 175.900 -0.059 0.000 1.137 359 Y CA 1.442 59.472 58.100 -0.116 0.000 1.163 359 Y CB -0.682 37.695 38.460 -0.139 0.000 0.988 359 Y HN 0.244 nan 8.280 nan 0.000 0.518 360 A N -0.738 122.047 122.820 -0.059 0.000 1.902 360 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 360 A C 2.377 179.905 177.584 -0.094 0.000 1.181 360 A CA 1.993 53.964 52.037 -0.110 0.000 0.623 360 A CB -1.304 17.683 19.000 -0.022 0.000 0.818 360 A HN 0.309 nan 8.150 nan 0.000 0.443 361 V N -0.013 119.868 119.914 -0.054 0.000 2.407 361 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 361 V C 2.490 178.569 176.094 -0.024 0.000 1.055 361 V CA 2.167 64.448 62.300 -0.031 0.000 1.049 361 V CB -0.660 31.141 31.823 -0.037 0.000 0.662 361 V HN 0.617 nan 8.190 nan 0.000 0.455 362 E N -0.376 119.782 120.200 -0.069 0.000 2.077 362 E HA -0.210 4.138 4.350 -0.002 0.000 0.193 362 E C 2.180 178.763 176.600 -0.029 0.000 0.989 362 E CA 1.162 57.532 56.400 -0.050 0.000 0.800 362 E CB -0.055 29.599 29.700 -0.077 0.000 0.746 362 E HN 0.337 nan 8.360 nan 0.000 0.452 363 L N 1.119 122.240 121.223 -0.170 0.000 2.056 363 L HA -0.159 4.179 4.340 -0.002 0.000 0.207 363 L C 2.288 179.164 176.870 0.010 0.000 1.078 363 L CA 1.649 56.403 54.840 -0.143 0.000 0.749 363 L CB -0.736 41.146 42.059 -0.295 0.000 0.901 363 L HN 0.140 nan 8.230 nan 0.000 0.433 364 E N -1.566 118.639 120.200 0.008 0.000 2.150 364 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 364 E C 2.177 178.827 176.600 0.084 0.000 0.985 364 E CA 0.920 57.346 56.400 0.043 0.000 0.814 364 E CB 0.033 29.747 29.700 0.025 0.000 0.752 364 E HN 0.566 nan 8.360 nan 0.000 0.466 365 H N -0.873 118.203 119.070 0.010 0.000 2.353 365 H HA -0.191 4.366 4.556 0.002 0.000 0.300 365 H C 1.794 177.141 175.328 0.032 0.000 1.090 365 H CA 2.159 58.215 56.048 0.014 0.000 1.327 365 H CB -0.326 29.443 29.762 0.012 0.000 1.383 365 H HN 0.273 nan 8.280 nan 0.000 0.508 366 Y N 0.995 121.300 120.300 0.008 0.000 2.181 366 Y HA -0.173 4.374 4.550 -0.004 0.000 0.288 366 Y C 2.645 178.504 175.900 -0.068 0.000 1.146 366 Y CA 2.018 60.091 58.100 -0.044 0.000 1.164 366 Y CB -0.143 38.311 38.460 -0.009 0.000 0.982 366 Y HN 0.393 nan 8.280 nan 0.000 0.515 367 E N 0.191 120.455 120.200 0.106 0.000 2.051 367 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 367 E C 2.037 178.593 176.600 -0.073 0.000 0.991 367 E CA 1.534 57.962 56.400 0.046 0.000 0.799 367 E CB -0.042 29.706 29.700 0.081 0.000 0.748 367 E HN 0.491 nan 8.360 nan 0.000 0.449 368 K N 0.205 120.549 120.400 -0.094 0.000 2.057 368 K HA -0.114 4.204 4.320 -0.002 0.000 0.207 368 K C 2.333 178.821 176.600 -0.186 0.000 1.049 368 K CA 1.052 57.268 56.287 -0.119 0.000 0.931 368 K CB -0.118 32.319 32.500 -0.105 0.000 0.714 368 K HN 0.209 nan 8.250 nan 0.000 0.440 369 L N 0.983 122.031 121.223 -0.291 0.000 2.056 369 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 369 L C 1.955 178.647 176.870 -0.296 0.000 1.078 369 L CA 1.129 55.780 54.840 -0.315 0.000 0.749 369 L CB -0.121 41.693 42.059 -0.409 0.000 0.901 369 L HN 0.173 nan 8.230 nan 0.000 0.433 370 E N -0.914 119.051 120.200 -0.391 0.000 2.460 370 E HA 0.112 4.461 4.350 -0.002 0.000 0.200 370 E C 1.559 178.053 176.600 -0.177 0.000 1.011 370 E CA 0.797 56.991 56.400 -0.343 0.000 0.912 370 E CB 0.790 30.124 29.700 -0.610 0.000 0.953 370 E HN 0.431 nan 8.360 nan 0.000 0.494 371 G N 1.233 109.953 108.800 -0.133 0.000 2.205 371 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.261 371 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.261 371 G C 0.484 175.381 174.900 -0.005 0.000 0.980 371 G CA 0.594 45.660 45.100 -0.056 0.000 0.632 371 G HN 0.296 nan 8.290 nan 0.000 0.533 372 V N -3.310 116.615 119.914 0.017 0.000 3.007 372 V HA 0.889 5.007 4.120 -0.002 0.000 0.311 372 V C -2.629 173.574 176.094 0.182 0.000 1.120 372 V CA -2.686 59.672 62.300 0.097 0.000 0.980 372 V CB 2.055 33.945 31.823 0.111 0.000 1.033 372 V HN 0.042 nan 8.190 nan 0.000 0.429 373 P HA 0.353 nan 4.420 nan 0.000 0.274 373 P C -0.594 176.822 177.300 0.193 0.000 1.237 373 P CA -0.430 62.786 63.100 0.195 0.000 0.793 373 P CB 0.458 32.240 31.700 0.136 0.000 0.977 374 L N 1.508 122.763 121.223 0.053 0.000 2.464 374 L HA 0.195 4.534 4.340 -0.002 0.000 0.264 374 L C 0.965 177.822 176.870 -0.021 0.000 1.199 374 L CA 0.532 55.279 54.840 -0.155 0.000 0.818 374 L CB -0.403 41.434 42.059 -0.369 0.000 1.102 374 L HN 0.513 nan 8.230 nan 0.000 0.473 375 T N -0.410 114.132 114.554 -0.021 0.000 2.766 375 T HA 0.052 4.401 4.350 -0.002 0.000 0.295 375 T C 1.117 175.840 174.700 0.039 0.000 1.024 375 T CA -0.128 62.013 62.100 0.068 0.000 1.018 375 T CB 0.119 69.022 68.868 0.059 0.000 1.002 375 T HN 0.403 nan 8.240 nan 0.000 0.532 376 F N 1.342 121.270 119.950 -0.037 0.000 2.171 376 F HA 0.063 4.589 4.527 -0.001 0.000 0.300 376 F C 2.579 178.321 175.800 -0.098 0.000 1.090 376 F CA 1.422 59.387 58.000 -0.057 0.000 1.293 376 F CB -0.990 37.975 39.000 -0.059 0.000 1.013 376 F HN 0.758 nan 8.300 nan 0.000 0.486 377 A N 0.062 122.826 122.820 -0.093 0.000 1.902 377 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 377 A C 2.520 179.917 177.584 -0.312 0.000 1.181 377 A CA 1.668 53.566 52.037 -0.231 0.000 0.623 377 A CB -1.753 17.183 19.000 -0.108 0.000 0.818 377 A HN 0.469 nan 8.150 nan 0.000 0.443 378 G N -0.345 108.319 108.800 -0.227 0.000 2.422 378 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.218 378 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.218 378 G C 1.662 176.405 174.900 -0.262 0.000 1.146 378 G CA 1.082 46.040 45.100 -0.237 0.000 0.769 378 G HN 0.586 nan 8.290 nan 0.000 0.547 379 K N -0.100 120.127 120.400 -0.288 0.000 2.097 379 K HA 0.054 4.372 4.320 -0.002 0.000 0.206 379 K C 2.391 178.864 176.600 -0.212 0.000 1.049 379 K CA 0.856 57.005 56.287 -0.230 0.000 0.933 379 K CB -0.212 32.126 32.500 -0.271 0.000 0.717 379 K HN 0.330 nan 8.250 nan 0.000 0.442 380 I N 1.275 121.581 120.570 -0.441 0.000 2.226 380 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 380 I C 2.219 178.128 176.117 -0.346 0.000 1.100 380 I CA 1.024 62.071 61.300 -0.422 0.000 1.374 380 I CB -0.328 37.217 38.000 -0.758 0.000 1.057 380 I HN 0.202 nan 8.210 nan 0.000 0.413 381 N N 0.972 119.447 118.700 -0.374 0.000 2.120 381 N HA -0.165 4.574 4.740 -0.002 0.000 0.188 381 N C 1.975 177.412 175.510 -0.123 0.000 1.024 381 N CA 1.315 54.221 53.050 -0.241 0.000 0.852 381 N CB 0.047 38.419 38.487 -0.192 0.000 1.003 381 N HN 0.085 nan 8.380 nan 0.000 0.424 382 R N -0.049 120.386 120.500 -0.108 0.000 2.081 382 R HA -0.074 4.264 4.340 -0.002 0.000 0.235 382 R C 1.911 178.159 176.300 -0.086 0.000 1.131 382 R CA 0.612 56.681 56.100 -0.051 0.000 0.960 382 R CB -1.115 29.185 30.300 -0.000 0.000 0.856 382 R HN 0.302 nan 8.270 nan 0.000 0.436 383 L N 0.988 122.114 121.223 -0.161 0.000 2.056 383 L HA -0.020 4.318 4.340 -0.002 0.000 0.207 383 L C 2.265 178.820 176.870 -0.525 0.000 1.078 383 L CA 1.823 56.323 54.840 -0.566 0.000 0.749 383 L CB -0.855 40.681 42.059 -0.872 0.000 0.901 383 L HN 0.137 nan 8.230 nan 0.000 0.433 384 A N -0.467 122.250 122.820 -0.172 0.000 1.933 384 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 384 A C 2.285 179.875 177.584 0.011 0.000 1.175 384 A CA 1.993 54.101 52.037 0.118 0.000 0.628 384 A CB -0.800 18.435 19.000 0.392 0.000 0.814 384 A HN 0.483 nan 8.150 nan 0.000 0.444 385 I N -0.953 119.592 120.570 -0.041 0.000 2.226 385 I HA -0.294 3.874 4.170 -0.002 0.000 0.245 385 I C 2.739 178.799 176.117 -0.095 0.000 1.100 385 I CA 1.432 62.709 61.300 -0.039 0.000 1.374 385 I CB -0.267 37.711 38.000 -0.036 0.000 1.057 385 I HN 0.357 nan 8.210 nan 0.000 0.413 386 M N -0.180 119.292 119.600 -0.214 0.000 2.117 386 M HA -0.183 4.295 4.480 -0.002 0.000 0.262 386 M C 2.355 178.497 176.300 -0.263 0.000 1.065 386 M CA 1.561 56.661 55.300 -0.334 0.000 1.114 386 M CB -0.213 31.996 32.600 -0.653 0.000 1.361 386 M HN 0.110 nan 8.290 nan 0.000 0.408 387 V N -0.024 119.753 119.914 -0.229 0.000 2.343 387 V HA -0.261 3.857 4.120 -0.002 0.000 0.247 387 V C 2.173 178.316 176.094 0.081 0.000 1.051 387 V CA 1.785 64.089 62.300 0.007 0.000 1.036 387 V CB -0.777 31.029 31.823 -0.029 0.000 0.654 387 V HN 0.441 nan 8.190 nan 0.000 0.451 388 R N 0.409 120.940 120.500 0.052 0.000 2.096 388 R HA -0.077 4.261 4.340 -0.002 0.000 0.235 388 R C 2.478 178.811 176.300 0.055 0.000 1.127 388 R CA 1.380 57.518 56.100 0.064 0.000 0.968 388 R CB -0.825 29.512 30.300 0.062 0.000 0.861 388 R HN 0.586 nan 8.270 nan 0.000 0.440 389 G N 0.525 109.348 108.800 0.040 0.000 2.448 389 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.219 389 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.219 389 G C 1.121 176.064 174.900 0.072 0.000 1.127 389 G CA 0.515 45.640 45.100 0.041 0.000 0.766 389 G HN 0.343 nan 8.290 nan 0.000 0.552 390 N N 0.181 118.952 118.700 0.119 0.000 2.322 390 N HA 0.022 4.761 4.740 -0.002 0.000 0.194 390 N C 1.843 177.399 175.510 0.077 0.000 1.126 390 N CA -0.215 52.915 53.050 0.132 0.000 0.845 390 N CB 0.096 38.733 38.487 0.251 0.000 0.976 390 N HN 0.191 nan 8.380 nan 0.000 0.475 391 L N 1.707 122.969 121.223 0.066 0.000 2.046 391 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 391 L C 2.330 179.219 176.870 0.031 0.000 1.077 391 L CA 1.643 56.511 54.840 0.048 0.000 0.747 391 L CB -1.099 40.988 42.059 0.046 0.000 0.896 391 L HN 0.144 nan 8.230 nan 0.000 0.432 392 A N -0.565 122.272 122.820 0.029 0.000 1.940 392 A HA -0.120 4.198 4.320 -0.002 0.000 0.219 392 A C 2.343 179.935 177.584 0.014 0.000 1.176 392 A CA 1.825 53.874 52.037 0.020 0.000 0.631 392 A CB -1.009 18.002 19.000 0.019 0.000 0.814 392 A HN 0.560 nan 8.150 nan 0.000 0.446 393 A N -0.978 121.851 122.820 0.015 0.000 2.169 393 A HA 0.454 4.772 4.320 -0.002 0.000 0.212 393 A C 2.168 179.748 177.584 -0.006 0.000 1.153 393 A CA 1.249 53.288 52.037 0.003 0.000 0.756 393 A CB -0.504 18.496 19.000 0.001 0.000 0.813 393 A HN 0.917 nan 8.150 nan 0.000 0.471 394 A N -0.834 121.987 122.820 0.002 0.000 2.123 394 A HA 0.115 4.434 4.320 -0.002 0.000 0.214 394 A C 1.935 179.519 177.584 0.000 0.000 1.152 394 A CA 1.041 53.077 52.037 -0.002 0.000 0.728 394 A CB -0.319 18.688 19.000 0.011 0.000 0.814 394 A HN 0.395 nan 8.150 nan 0.000 0.464 395 M N -0.262 119.340 119.600 0.004 0.000 2.319 395 M HA -0.069 4.410 4.480 -0.002 0.000 0.265 395 M C 1.892 178.191 176.300 -0.001 0.000 1.068 395 M CA 0.942 56.244 55.300 0.003 0.000 1.118 395 M CB -1.151 31.452 32.600 0.006 0.000 1.395 395 M HN 0.439 nan 8.290 nan 0.000 0.435 396 Q N -0.327 119.471 119.800 -0.003 0.000 2.083 396 Q HA 0.057 4.396 4.340 -0.002 0.000 0.198 396 Q C 1.613 177.608 176.000 -0.008 0.000 0.969 396 Q CA 1.719 57.519 55.803 -0.006 0.000 0.838 396 Q CB -0.028 28.706 28.738 -0.007 0.000 0.900 396 Q HN 0.689 nan 8.270 nan 0.000 0.436 397 G N -0.428 108.365 108.800 -0.012 0.000 2.870 397 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.216 397 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.216 397 G C -0.148 174.737 174.900 -0.025 0.000 0.973 397 G CA -0.468 44.623 45.100 -0.015 0.000 0.807 397 G HN 0.149 nan 8.290 nan 0.000 0.573 398 L N 2.044 123.248 121.223 -0.033 0.000 2.727 398 L HA 0.504 4.842 4.340 -0.002 0.000 0.237 398 L C 0.608 177.434 176.870 -0.073 0.000 1.370 398 L CA -0.175 54.632 54.840 -0.056 0.000 1.248 398 L CB 0.278 42.303 42.059 -0.058 0.000 1.556 398 L HN 0.314 nan 8.230 nan 0.000 0.420 399 L N 1.566 122.755 121.223 -0.056 0.000 2.319 399 L HA 0.634 4.973 4.340 -0.002 0.000 0.280 399 L C 0.270 177.090 176.870 -0.083 0.000 1.099 399 L CA 0.100 54.909 54.840 -0.051 0.000 0.828 399 L CB 0.733 42.779 42.059 -0.020 0.000 1.150 399 L HN 0.331 nan 8.230 nan 0.000 0.442 400 A N 6.988 129.740 122.820 -0.112 0.000 2.410 400 A HA 0.582 4.900 4.320 -0.002 0.000 0.289 400 A C -1.158 176.407 177.584 -0.031 0.000 1.200 400 A CA -0.485 51.460 52.037 -0.153 0.000 0.751 400 A CB 0.498 19.235 19.000 -0.439 0.000 1.161 400 A HN 0.658 nan 8.150 nan 0.000 0.459 401 L N 5.172 126.410 121.223 0.024 0.000 2.276 401 L HA 0.437 4.775 4.340 -0.002 0.000 0.286 401 L C -2.184 174.754 176.870 0.114 0.000 1.024 401 L CA -1.767 53.130 54.840 0.096 0.000 0.826 401 L CB 1.990 44.107 42.059 0.097 0.000 1.211 401 L HN 0.506 nan 8.230 nan 0.000 0.422 402 P HA 0.301 nan 4.420 nan 0.000 0.284 402 P C -1.233 176.212 177.300 0.242 0.000 1.258 402 P CA -0.689 62.476 63.100 0.109 0.000 0.824 402 P CB 2.565 34.228 31.700 -0.062 0.000 1.038 403 L N 3.049 124.390 121.223 0.197 0.000 2.356 403 L HA 0.533 4.871 4.340 -0.002 0.000 0.277 403 L C -1.201 175.798 176.870 0.214 0.000 0.996 403 L CA -0.906 54.072 54.840 0.229 0.000 0.822 403 L CB 1.352 43.509 42.059 0.163 0.000 1.256 403 L HN 0.202 nan 8.230 nan 0.000 0.413 404 L N 5.163 126.550 121.223 0.272 0.000 2.322 404 L HA 0.922 5.260 4.340 -0.002 0.000 0.281 404 L C -0.681 176.346 176.870 0.262 0.000 1.014 404 L CA -0.071 54.924 54.840 0.257 0.000 0.815 404 L CB 1.509 43.744 42.059 0.294 0.000 1.247 404 L HN 0.769 nan 8.230 nan 0.000 0.421 405 A N 3.382 126.352 122.820 0.251 0.000 2.343 405 A HA 0.952 5.270 4.320 -0.002 0.000 0.316 405 A C -0.273 177.475 177.584 0.273 0.000 1.104 405 A CA 0.152 52.326 52.037 0.228 0.000 0.768 405 A CB 1.263 20.369 19.000 0.176 0.000 1.213 405 A HN 0.987 nan 8.150 nan 0.000 0.456 406 G N -0.458 108.478 108.800 0.228 0.000 2.649 406 G HA2 0.525 4.484 3.960 -0.002 0.000 0.290 406 G HA3 0.525 4.484 3.960 -0.002 0.000 0.290 406 G C -2.130 172.779 174.900 0.014 0.000 1.426 406 G CA -0.423 44.804 45.100 0.212 0.000 0.794 406 G HN 0.862 nan 8.290 nan 0.000 0.483 407 Y N 0.876 121.145 120.300 -0.052 0.000 2.331 407 Y HA 0.505 5.053 4.550 -0.003 0.000 0.334 407 Y C -0.840 174.904 175.900 -0.259 0.000 0.960 407 Y CA -0.881 57.142 58.100 -0.127 0.000 1.130 407 Y CB 2.106 40.610 38.460 0.073 0.000 1.164 407 Y HN 0.448 nan 8.280 nan 0.000 0.458 408 D N 5.750 125.745 120.400 -0.674 0.000 2.393 408 D HA 0.040 4.679 4.640 -0.002 0.000 0.232 408 D C 0.783 176.773 176.300 -0.516 0.000 1.192 408 D CA 0.168 53.848 54.000 -0.534 0.000 0.882 408 D CB 0.775 41.270 40.800 -0.508 0.000 1.038 408 D HN 0.741 nan 8.370 nan 0.000 0.499 409 I N 4.054 124.337 120.570 -0.479 0.000 2.756 409 I HA -0.180 3.988 4.170 -0.002 0.000 0.262 409 I C 1.163 177.104 176.117 -0.294 0.000 1.225 409 I CA 1.216 62.257 61.300 -0.432 0.000 1.472 409 I CB -0.122 37.439 38.000 -0.732 0.000 1.094 409 I HN 0.428 nan 8.210 nan 0.000 0.454 410 H N 0.219 119.199 119.070 -0.149 0.000 2.517 410 H HA 0.499 5.054 4.556 -0.003 0.000 0.282 410 H C 0.724 175.988 175.328 -0.108 0.000 1.023 410 H CA 0.217 56.207 56.048 -0.097 0.000 1.169 410 H CB -0.634 29.091 29.762 -0.061 0.000 1.454 410 H HN 0.278 nan 8.280 nan 0.000 0.556 411 A N 0.300 123.070 122.820 -0.083 0.000 2.322 411 A HA 0.304 4.622 4.320 -0.002 0.000 0.269 411 A C 1.338 178.878 177.584 -0.072 0.000 1.094 411 A CA -0.171 51.800 52.037 -0.111 0.000 0.807 411 A CB 0.694 19.554 19.000 -0.233 0.000 1.047 411 A HN 0.275 nan 8.150 nan 0.000 0.487 412 S N 0.335 116.003 115.700 -0.054 0.000 2.343 412 S HA -0.114 4.355 4.470 -0.002 0.000 0.219 412 S C 0.738 175.317 174.600 -0.035 0.000 1.033 412 S CA 1.640 59.820 58.200 -0.033 0.000 1.014 412 S CB -0.233 62.952 63.200 -0.026 0.000 0.915 412 S HN 0.862 nan 8.310 nan 0.000 0.435 413 D N 1.395 121.765 120.400 -0.051 0.000 2.396 413 D HA 0.308 4.946 4.640 -0.002 0.000 0.225 413 D C -2.122 174.140 176.300 -0.065 0.000 1.121 413 D CA -2.517 51.457 54.000 -0.042 0.000 0.853 413 D CB 1.350 42.129 40.800 -0.036 0.000 1.043 413 D HN -0.062 nan 8.370 nan 0.000 0.500 414 P HA -0.106 nan 4.420 nan 0.000 0.225 414 P C 1.179 178.511 177.300 0.053 0.000 1.148 414 P CA 0.747 63.864 63.100 0.028 0.000 0.779 414 P CB 0.366 32.127 31.700 0.103 0.000 0.780 415 Q N -0.677 119.137 119.800 0.022 0.000 2.123 415 Q HA -0.017 4.321 4.340 -0.002 0.000 0.199 415 Q C 1.437 177.431 176.000 -0.010 0.000 0.966 415 Q CA 1.605 57.426 55.803 0.030 0.000 0.845 415 Q CB -0.388 28.366 28.738 0.026 0.000 0.907 415 Q HN 0.338 nan 8.270 nan 0.000 0.439 416 S N -1.372 114.294 115.700 -0.057 0.000 2.562 416 S HA 0.492 4.961 4.470 -0.002 0.000 0.246 416 S C 1.014 175.503 174.600 -0.185 0.000 1.056 416 S CA 0.081 58.230 58.200 -0.086 0.000 1.042 416 S CB 0.797 63.966 63.200 -0.053 0.000 0.822 416 S HN 0.217 nan 8.310 nan 0.000 0.465 417 A N 1.003 123.639 122.820 -0.306 0.000 2.238 417 A HA 0.557 4.875 4.320 -0.002 0.000 0.208 417 A C 1.302 178.497 177.584 -0.649 0.000 1.177 417 A CA 0.193 51.870 52.037 -0.599 0.000 0.804 417 A CB -0.730 17.650 19.000 -1.034 0.000 0.823 417 A HN 0.691 nan 8.150 nan 0.000 0.482 418 G N 0.141 108.730 108.800 -0.352 0.000 2.441 418 G HA2 0.462 4.420 3.960 -0.002 0.000 0.243 418 G HA3 0.462 4.420 3.960 -0.002 0.000 0.243 418 G C -0.165 174.600 174.900 -0.225 0.000 1.281 418 G CA -0.398 44.575 45.100 -0.211 0.000 0.854 418 G HN 0.244 nan 8.290 nan 0.000 0.560 419 R N 1.256 121.627 120.500 -0.215 0.000 2.628 419 R HA 0.438 4.777 4.340 -0.002 0.000 0.288 419 R C -1.041 175.281 176.300 0.037 0.000 0.980 419 R CA -0.708 55.289 56.100 -0.172 0.000 0.891 419 R CB 2.208 32.179 30.300 -0.547 0.000 1.188 419 R HN 0.471 nan 8.270 nan 0.000 0.450 420 I N 2.350 122.968 120.570 0.080 0.000 2.466 420 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 420 I C -0.523 175.670 176.117 0.128 0.000 1.026 420 I CA -0.996 60.375 61.300 0.119 0.000 1.078 420 I CB 2.310 40.353 38.000 0.072 0.000 1.249 420 I HN 0.090 nan 8.210 nan 0.000 0.429 421 V N 4.635 124.644 119.914 0.158 0.000 2.588 421 V HA 0.542 4.660 4.120 -0.002 0.000 0.304 421 V C -0.123 175.978 176.094 0.010 0.000 1.042 421 V CA -0.558 61.780 62.300 0.064 0.000 0.877 421 V CB 1.948 33.809 31.823 0.062 0.000 0.996 421 V HN 0.837 nan 8.190 nan 0.000 0.425 422 S N 3.606 119.226 115.700 -0.133 0.000 2.578 422 S HA 0.888 5.357 4.470 -0.002 0.000 0.301 422 S C -1.097 173.299 174.600 -0.340 0.000 1.091 422 S CA -0.624 57.538 58.200 -0.063 0.000 1.032 422 S CB 1.742 64.940 63.200 -0.003 0.000 1.064 422 S HN 0.344 nan 8.310 nan 0.000 0.508 423 F N 0.938 120.936 119.950 0.081 0.000 2.551 423 F HA 0.508 5.035 4.527 0.001 0.000 0.316 423 F C 0.069 175.903 175.800 0.057 0.000 1.089 423 F CA -0.734 57.318 58.000 0.086 0.000 0.915 423 F CB 1.834 40.883 39.000 0.082 0.000 1.186 423 F HN 0.757 nan 8.300 nan 0.000 0.456 424 D N 0.970 121.486 120.400 0.193 0.000 2.442 424 D HA 0.521 5.160 4.640 -0.002 0.000 0.254 424 D C 0.943 177.322 176.300 0.132 0.000 1.069 424 D CA -0.538 53.532 54.000 0.117 0.000 1.017 424 D CB 0.783 41.609 40.800 0.043 0.000 1.172 424 D HN 0.537 nan 8.370 nan 0.000 0.561 425 A N 0.374 123.244 122.820 0.084 0.000 1.915 425 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 425 A C 2.138 179.769 177.584 0.079 0.000 1.198 425 A CA 3.047 55.126 52.037 0.071 0.000 0.647 425 A CB -1.571 17.454 19.000 0.042 0.000 0.825 425 A HN 0.795 nan 8.150 nan 0.000 0.456 426 A N -2.332 120.531 122.820 0.071 0.000 2.121 426 A HA 0.354 4.672 4.320 -0.002 0.000 0.218 426 A C 1.939 179.583 177.584 0.100 0.000 1.154 426 A CA 1.477 53.554 52.037 0.067 0.000 0.679 426 A CB -0.919 18.106 19.000 0.041 0.000 0.795 426 A HN 2.139 nan 8.150 nan 0.000 0.458 427 G N -2.373 106.519 108.800 0.153 0.000 2.134 427 G HA2 0.056 4.015 3.960 -0.002 0.000 0.209 427 G HA3 0.056 4.015 3.960 -0.002 0.000 0.209 427 G C 0.499 175.586 174.900 0.311 0.000 0.993 427 G CA 0.085 45.323 45.100 0.229 0.000 0.669 427 G HN 1.346 nan 8.290 nan 0.000 0.519 428 G N 0.222 109.143 108.800 0.202 0.000 2.395 428 G HA2 0.573 4.532 3.960 -0.002 0.000 0.283 428 G HA3 0.573 4.532 3.960 -0.002 0.000 0.283 428 G C 0.495 175.416 174.900 0.036 0.000 1.178 428 G CA -0.172 44.975 45.100 0.078 0.000 0.837 428 G HN 0.885 nan 8.290 nan 0.000 0.518 429 W N 1.378 122.557 121.300 -0.201 0.000 2.647 429 W HA 0.721 5.380 4.660 -0.002 0.000 0.353 429 W C -1.088 175.225 176.519 -0.342 0.000 1.080 429 W CA -1.595 55.424 57.345 -0.544 0.000 1.208 429 W CB 1.352 30.416 29.460 -0.660 0.000 1.396 429 W HN 0.453 nan 8.180 nan 0.000 0.573 430 N N 0.947 119.568 118.700 -0.132 0.000 2.406 430 N HA 0.382 5.120 4.740 -0.002 0.000 0.283 430 N C -2.030 173.496 175.510 0.026 0.000 1.074 430 N CA -0.503 52.485 53.050 -0.104 0.000 0.916 430 N CB 1.925 40.316 38.487 -0.161 0.000 1.639 430 N HN 0.457 nan 8.380 nan 0.000 0.485 431 I N 2.401 123.037 120.570 0.111 0.000 2.325 431 I HA 0.205 4.374 4.170 -0.002 0.000 0.291 431 I C 0.101 176.231 176.117 0.021 0.000 1.019 431 I CA -0.646 60.720 61.300 0.110 0.000 1.302 431 I CB 0.862 38.969 38.000 0.179 0.000 1.401 431 I HN 0.354 nan 8.210 nan 0.000 0.485 432 E N 6.466 126.661 120.200 -0.008 0.000 2.324 432 E HA 0.048 4.397 4.350 -0.002 0.000 0.271 432 E C 0.329 176.888 176.600 -0.068 0.000 1.028 432 E CA 0.213 56.574 56.400 -0.065 0.000 0.890 432 E CB 0.897 30.536 29.700 -0.102 0.000 1.004 432 E HN 0.547 nan 8.360 nan 0.000 0.431 433 E N 1.695 121.844 120.200 -0.086 0.000 2.364 433 E HA -0.066 4.282 4.350 -0.002 0.000 0.196 433 E C 0.977 177.519 176.600 -0.097 0.000 0.990 433 E CA 0.119 56.478 56.400 -0.069 0.000 0.886 433 E CB 0.306 29.974 29.700 -0.053 0.000 0.866 433 E HN 0.360 nan 8.360 nan 0.000 0.493 434 E N -0.269 119.821 120.200 -0.184 0.000 2.338 434 E HA -0.086 4.262 4.350 -0.002 0.000 0.197 434 E C 1.174 177.557 176.600 -0.363 0.000 1.007 434 E CA 1.054 57.283 56.400 -0.284 0.000 0.849 434 E CB 0.122 29.547 29.700 -0.458 0.000 0.774 434 E HN 0.378 nan 8.360 nan 0.000 0.506 435 G N -1.259 107.369 108.800 -0.286 0.000 2.232 435 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.226 435 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.226 435 G C -0.138 174.610 174.900 -0.253 0.000 0.996 435 G CA 0.230 45.197 45.100 -0.222 0.000 0.626 435 G HN 0.311 nan 8.290 nan 0.000 0.509 436 Y N -1.379 118.737 120.300 -0.308 0.000 2.625 436 Y HA 0.885 5.434 4.550 -0.003 0.000 0.338 436 Y C -0.674 175.167 175.900 -0.099 0.000 1.123 436 Y CA -1.309 56.675 58.100 -0.193 0.000 1.046 436 Y CB 1.229 39.529 38.460 -0.266 0.000 1.299 436 Y HN 0.415 nan 8.280 nan 0.000 0.464 437 Q N 1.386 121.266 119.800 0.132 0.000 2.578 437 Q HA 0.859 5.197 4.340 -0.002 0.000 0.284 437 Q C -2.103 173.978 176.000 0.136 0.000 0.960 437 Q CA -0.211 55.644 55.803 0.086 0.000 0.809 437 Q CB 2.540 31.288 28.738 0.017 0.000 1.462 437 Q HN 1.354 nan 8.270 nan 0.000 0.392 438 A N 0.954 123.839 122.820 0.108 0.000 2.549 438 A HA 0.851 5.169 4.320 -0.002 0.000 0.297 438 A C -1.352 176.277 177.584 0.075 0.000 1.061 438 A CA -0.025 52.071 52.037 0.099 0.000 0.690 438 A CB 1.315 20.377 19.000 0.104 0.000 1.287 438 A HN 1.212 nan 8.150 nan 0.000 0.402 439 V N -1.085 118.875 119.914 0.076 0.000 2.962 439 V HA 1.043 5.162 4.120 -0.002 0.000 0.313 439 V C 0.311 176.440 176.094 0.058 0.000 1.099 439 V CA -0.028 62.312 62.300 0.066 0.000 0.971 439 V CB 0.911 32.782 31.823 0.081 0.000 1.028 439 V HN 2.877 nan 8.190 nan 0.000 0.430 440 G N 2.076 110.903 108.800 0.046 0.000 2.462 440 G HA2 0.132 4.090 3.960 -0.002 0.000 0.685 440 G HA3 0.132 4.090 3.960 -0.002 0.000 0.685 440 G C 0.477 175.399 174.900 0.037 0.000 1.295 440 G CA 0.326 45.451 45.100 0.042 0.000 0.941 440 G HN 2.232 nan 8.290 nan 0.000 0.554 441 S N -1.275 114.451 115.700 0.044 0.000 2.469 441 S HA 0.201 4.669 4.470 -0.002 0.000 0.238 441 S C 1.979 176.635 174.600 0.093 0.000 0.998 441 S CA 1.881 60.112 58.200 0.052 0.000 0.957 441 S CB 0.093 63.326 63.200 0.055 0.000 0.764 441 S HN 2.154 nan 8.310 nan 0.000 0.514 442 G N 0.978 109.849 108.800 0.119 0.000 3.324 442 G HA2 0.246 4.205 3.960 -0.002 0.000 0.251 442 G HA3 0.246 4.205 3.960 -0.002 0.000 0.251 442 G C 1.218 176.210 174.900 0.153 0.000 1.072 442 G CA 0.332 45.571 45.100 0.233 0.000 0.787 442 G HN 0.615 nan 8.290 nan 0.000 0.537 443 S N 0.645 116.377 115.700 0.054 0.000 2.387 443 S HA -0.130 4.338 4.470 -0.002 0.000 0.230 443 S C 2.154 176.743 174.600 -0.019 0.000 1.035 443 S CA 0.871 59.090 58.200 0.031 0.000 1.014 443 S CB -0.238 62.975 63.200 0.022 0.000 0.836 443 S HN 0.083 nan 8.310 nan 0.000 0.466 444 L N 0.324 121.448 121.223 -0.164 0.000 2.109 444 L HA 0.223 4.561 4.340 -0.002 0.000 0.207 444 L C 2.269 179.019 176.870 -0.199 0.000 1.086 444 L CA 1.215 55.904 54.840 -0.252 0.000 0.760 444 L CB -1.478 40.310 42.059 -0.452 0.000 0.910 444 L HN 0.261 nan 8.230 nan 0.000 0.437 445 F N -0.413 119.549 119.950 0.021 0.000 2.146 445 F HA -0.089 4.437 4.527 -0.003 0.000 0.298 445 F C 2.463 178.272 175.800 0.016 0.000 1.096 445 F CA 0.919 58.927 58.000 0.014 0.000 1.275 445 F CB -1.309 37.694 39.000 0.004 0.000 1.008 445 F HN 0.053 nan 8.300 nan 0.000 0.480 446 A N -0.020 122.923 122.820 0.205 0.000 1.898 446 A HA -0.180 4.138 4.320 -0.002 0.000 0.216 446 A C 2.200 179.823 177.584 0.064 0.000 1.181 446 A CA 1.570 53.680 52.037 0.123 0.000 0.620 446 A CB -0.634 18.434 19.000 0.113 0.000 0.819 446 A HN 0.301 nan 8.150 nan 0.000 0.442 447 K N -0.197 120.250 120.400 0.080 0.000 2.211 447 K HA -0.010 4.308 4.320 -0.002 0.000 0.203 447 K C 2.109 178.745 176.600 0.060 0.000 1.050 447 K CA 1.300 57.657 56.287 0.116 0.000 0.945 447 K CB -0.059 32.545 32.500 0.173 0.000 0.732 447 K HN 0.395 nan 8.250 nan 0.000 0.451 448 S N -0.273 115.460 115.700 0.055 0.000 2.470 448 S HA -0.040 4.429 4.470 -0.002 0.000 0.225 448 S C 1.846 176.461 174.600 0.026 0.000 1.006 448 S CA 0.635 58.867 58.200 0.053 0.000 0.934 448 S CB 0.063 63.307 63.200 0.074 0.000 0.778 448 S HN 0.245 nan 8.310 nan 0.000 0.517 449 S N 1.543 117.256 115.700 0.021 0.000 2.345 449 S HA 0.065 4.534 4.470 -0.002 0.000 0.219 449 S C 1.879 176.432 174.600 -0.078 0.000 1.031 449 S CA 0.915 59.119 58.200 0.007 0.000 0.984 449 S CB -0.261 62.963 63.200 0.039 0.000 0.874 449 S HN 0.433 nan 8.310 nan 0.000 0.451 450 M N 1.000 120.478 119.600 -0.204 0.000 2.279 450 M HA -0.075 4.404 4.480 -0.002 0.000 0.264 450 M C 2.226 178.212 176.300 -0.523 0.000 1.062 450 M CA 1.185 56.221 55.300 -0.439 0.000 1.099 450 M CB -0.298 31.817 32.600 -0.808 0.000 1.394 450 M HN 0.262 nan 8.290 nan 0.000 0.426 451 K N 0.563 120.753 120.400 -0.350 0.000 2.147 451 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 451 K C 1.759 178.369 176.600 0.017 0.000 1.049 451 K CA 1.081 57.329 56.287 -0.065 0.000 0.936 451 K CB 0.230 32.776 32.500 0.077 0.000 0.722 451 K HN 0.146 nan 8.250 nan 0.000 0.446 452 K N 0.116 120.514 120.400 -0.004 0.000 2.284 452 K HA 0.061 4.379 4.320 -0.002 0.000 0.198 452 K C 1.776 178.392 176.600 0.026 0.000 1.048 452 K CA 0.514 56.816 56.287 0.025 0.000 0.987 452 K CB 0.382 32.896 32.500 0.023 0.000 0.800 452 K HN 0.220 nan 8.250 nan 0.000 0.486 453 L N -0.641 120.588 121.223 0.010 0.000 2.590 453 L HA 0.085 4.423 4.340 -0.002 0.000 0.227 453 L C 1.894 178.799 176.870 0.058 0.000 1.099 453 L CA 0.011 54.864 54.840 0.021 0.000 0.872 453 L CB -0.160 41.902 42.059 0.006 0.000 1.088 453 L HN -0.013 nan 8.230 nan 0.000 0.479 454 Y N 1.522 121.783 120.300 -0.065 0.000 2.333 454 Y HA -0.249 4.300 4.550 -0.002 0.000 0.290 454 Y C 2.781 178.703 175.900 0.037 0.000 1.144 454 Y CA 1.236 59.329 58.100 -0.011 0.000 1.228 454 Y CB -0.101 38.375 38.460 0.027 0.000 0.985 454 Y HN 0.264 nan 8.280 nan 0.000 0.542 455 S N -0.833 114.878 115.700 0.018 0.000 2.469 455 S HA -0.213 4.255 4.470 -0.002 0.000 0.238 455 S C 1.526 176.078 174.600 -0.081 0.000 0.998 455 S CA 1.250 59.426 58.200 -0.040 0.000 0.957 455 S CB -0.436 62.776 63.200 0.021 0.000 0.764 455 S HN 0.658 nan 8.310 nan 0.000 0.514 456 Q N 0.568 120.325 119.800 -0.072 0.000 2.403 456 Q HA 0.229 4.568 4.340 -0.002 0.000 0.203 456 Q C -0.407 175.537 176.000 -0.094 0.000 0.932 456 Q CA 0.017 55.781 55.803 -0.064 0.000 0.945 456 Q CB 0.264 28.980 28.738 -0.036 0.000 1.045 456 Q HN 0.397 nan 8.270 nan 0.000 0.511 457 V N 2.137 121.950 119.914 -0.169 0.000 2.405 457 V HA 0.009 4.127 4.120 -0.002 0.000 0.264 457 V C 1.158 177.175 176.094 -0.128 0.000 1.048 457 V CA 0.824 63.027 62.300 -0.161 0.000 0.966 457 V CB 0.840 32.505 31.823 -0.263 0.000 1.015 457 V HN 0.363 nan 8.190 nan 0.000 0.477 458 T N -0.635 113.876 114.554 -0.071 0.000 2.958 458 T HA 0.234 4.583 4.350 -0.002 0.000 0.256 458 T C 0.175 174.870 174.700 -0.009 0.000 0.983 458 T CA 0.250 62.326 62.100 -0.040 0.000 0.924 458 T CB 0.355 69.200 68.868 -0.038 0.000 1.136 458 T HN 0.708 nan 8.240 nan 0.000 0.506 459 D N -0.781 119.590 120.400 -0.048 0.000 2.779 459 D HA 0.269 4.907 4.640 -0.002 0.000 0.331 459 D C 1.205 177.268 176.300 -0.396 0.000 1.331 459 D CA -0.190 53.746 54.000 -0.106 0.000 0.866 459 D CB 0.730 41.475 40.800 -0.093 0.000 1.409 459 D HN 0.015 nan 8.370 nan 0.000 0.486 460 G N -0.416 107.948 108.800 -0.727 0.000 2.432 460 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 460 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 460 G C 0.947 175.575 174.900 -0.454 0.000 1.135 460 G CA 0.992 45.461 45.100 -1.052 0.000 0.767 460 G HN 0.509 nan 8.290 nan 0.000 0.550 461 D N 0.535 120.772 120.400 -0.272 0.000 2.123 461 D HA -0.099 4.539 4.640 -0.002 0.000 0.200 461 D C 2.993 179.217 176.300 -0.127 0.000 0.976 461 D CA 1.470 55.373 54.000 -0.162 0.000 0.831 461 D CB -0.032 40.698 40.800 -0.117 0.000 0.974 461 D HN 0.430 nan 8.370 nan 0.000 0.469 462 S N -0.341 115.285 115.700 -0.123 0.000 2.406 462 S HA -0.033 4.436 4.470 -0.002 0.000 0.228 462 S C 2.205 176.770 174.600 -0.057 0.000 1.020 462 S CA 1.231 59.382 58.200 -0.081 0.000 0.965 462 S CB -0.551 62.605 63.200 -0.074 0.000 0.798 462 S HN 0.196 nan 8.310 nan 0.000 0.488 463 G N 1.667 110.424 108.800 -0.072 0.000 2.408 463 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.217 463 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.217 463 G C 1.350 176.271 174.900 0.036 0.000 1.150 463 G CA 0.855 45.970 45.100 0.025 0.000 0.776 463 G HN 0.476 nan 8.290 nan 0.000 0.542 464 L N 0.282 121.489 121.223 -0.028 0.000 2.217 464 L HA 0.201 4.540 4.340 -0.002 0.000 0.211 464 L C 2.629 179.500 176.870 0.002 0.000 1.107 464 L CA 1.487 56.325 54.840 -0.002 0.000 0.783 464 L CB -0.334 41.702 42.059 -0.038 0.000 0.919 464 L HN 0.180 nan 8.230 nan 0.000 0.442 465 R N -1.148 119.342 120.500 -0.017 0.000 2.057 465 R HA -0.094 4.245 4.340 -0.002 0.000 0.229 465 R C 2.115 178.420 176.300 0.007 0.000 1.136 465 R CA 1.722 57.812 56.100 -0.017 0.000 0.952 465 R CB -0.347 29.932 30.300 -0.035 0.000 0.848 465 R HN 0.292 nan 8.270 nan 0.000 0.430 466 V N 1.435 121.360 119.914 0.019 0.000 2.332 466 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 466 V C 2.526 178.654 176.094 0.057 0.000 1.055 466 V CA 2.031 64.354 62.300 0.038 0.000 1.038 466 V CB -0.776 31.082 31.823 0.058 0.000 0.651 466 V HN 0.549 nan 8.190 nan 0.000 0.450 467 A N -0.405 122.459 122.820 0.074 0.000 1.877 467 A HA -0.173 4.145 4.320 -0.002 0.000 0.216 467 A C 2.354 179.987 177.584 0.082 0.000 1.186 467 A CA 2.191 54.279 52.037 0.086 0.000 0.620 467 A CB -0.684 18.376 19.000 0.100 0.000 0.822 467 A HN 0.359 nan 8.150 nan 0.000 0.443 468 V N -0.229 119.727 119.914 0.071 0.000 2.515 468 V HA -0.206 3.912 4.120 -0.002 0.000 0.250 468 V C 2.415 178.575 176.094 0.111 0.000 1.058 468 V CA 2.124 64.476 62.300 0.087 0.000 1.064 468 V CB -0.609 31.252 31.823 0.063 0.000 0.675 468 V HN 0.737 nan 8.190 nan 0.000 0.461 469 E N 0.182 120.429 120.200 0.078 0.000 2.152 469 E HA -0.141 4.207 4.350 -0.002 0.000 0.192 469 E C 2.263 178.946 176.600 0.139 0.000 0.983 469 E CA 1.040 57.496 56.400 0.094 0.000 0.818 469 E CB -0.153 29.567 29.700 0.034 0.000 0.758 469 E HN 0.577 nan 8.360 nan 0.000 0.467 470 A N 0.598 123.477 122.820 0.098 0.000 1.930 470 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 470 A C 1.991 179.641 177.584 0.109 0.000 1.175 470 A CA 0.875 52.964 52.037 0.087 0.000 0.627 470 A CB -0.357 18.676 19.000 0.056 0.000 0.815 470 A HN 0.274 nan 8.150 nan 0.000 0.443 471 L N -2.065 119.229 121.223 0.118 0.000 2.217 471 L HA -0.014 4.325 4.340 -0.002 0.000 0.211 471 L C 2.184 179.120 176.870 0.110 0.000 1.107 471 L CA 1.424 56.329 54.840 0.108 0.000 0.783 471 L CB -1.105 41.019 42.059 0.108 0.000 0.919 471 L HN 0.594 nan 8.230 nan 0.000 0.442 472 Y N 0.219 120.538 120.300 0.032 0.000 2.184 472 Y HA -0.210 4.338 4.550 -0.003 0.000 0.290 472 Y C 2.322 178.222 175.900 -0.000 0.000 1.129 472 Y CA 1.684 59.795 58.100 0.018 0.000 1.144 472 Y CB -0.019 38.454 38.460 0.021 0.000 0.995 472 Y HN 0.203 nan 8.280 nan 0.000 0.513 473 D N -0.036 120.431 120.400 0.110 0.000 2.178 473 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 473 D C 2.195 178.465 176.300 -0.051 0.000 0.980 473 D CA 1.270 55.285 54.000 0.025 0.000 0.842 473 D CB -0.335 40.523 40.800 0.097 0.000 0.948 473 D HN 0.491 nan 8.370 nan 0.000 0.472 474 A N 0.910 123.740 122.820 0.017 0.000 1.898 474 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 474 A C 2.275 179.811 177.584 -0.080 0.000 1.181 474 A CA 1.961 54.031 52.037 0.055 0.000 0.620 474 A CB -0.552 18.513 19.000 0.109 0.000 0.819 474 A HN 0.225 nan 8.150 nan 0.000 0.442 475 A N -0.707 122.033 122.820 -0.133 0.000 2.066 475 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 475 A C 1.758 179.179 177.584 -0.271 0.000 1.157 475 A CA 1.803 53.730 52.037 -0.183 0.000 0.670 475 A CB -0.439 18.448 19.000 -0.189 0.000 0.804 475 A HN 0.474 nan 8.150 nan 0.000 0.453 476 D N -0.187 120.004 120.400 -0.349 0.000 2.162 476 D HA -0.078 4.560 4.640 -0.002 0.000 0.203 476 D C 0.805 176.901 176.300 -0.339 0.000 0.967 476 D CA 1.174 54.962 54.000 -0.353 0.000 0.840 476 D CB 0.018 40.610 40.800 -0.346 0.000 0.972 476 D HN 0.345 nan 8.370 nan 0.000 0.482 477 D N -0.723 119.384 120.400 -0.488 0.000 2.417 477 D HA 0.054 4.693 4.640 -0.002 0.000 0.207 477 D C -0.367 175.570 176.300 -0.604 0.000 1.075 477 D CA 0.137 53.691 54.000 -0.744 0.000 0.851 477 D CB 0.527 40.412 40.800 -1.525 0.000 0.976 477 D HN 0.177 nan 8.370 nan 0.000 0.505 478 D N -0.182 120.023 120.400 -0.325 0.000 2.549 478 D HA 0.079 4.717 4.640 -0.002 0.000 0.251 478 D C 1.112 177.376 176.300 -0.060 0.000 1.153 478 D CA -0.456 53.503 54.000 -0.069 0.000 0.861 478 D CB 1.514 42.391 40.800 0.127 0.000 1.207 478 D HN -0.189 nan 8.370 nan 0.000 0.543 479 S N 2.508 118.182 115.700 -0.043 0.000 2.474 479 S HA -0.081 4.388 4.470 -0.002 0.000 0.235 479 S C 1.776 176.363 174.600 -0.023 0.000 0.997 479 S CA 0.663 58.838 58.200 -0.042 0.000 0.949 479 S CB -0.089 63.091 63.200 -0.033 0.000 0.766 479 S HN 0.440 nan 8.310 nan 0.000 0.517 480 A N 0.798 123.618 122.820 0.000 0.000 2.169 480 A HA 0.290 4.609 4.320 -0.002 0.000 0.212 480 A C 1.029 178.616 177.584 0.004 0.000 1.153 480 A CA 0.430 52.471 52.037 0.006 0.000 0.756 480 A CB -0.347 18.666 19.000 0.021 0.000 0.813 480 A HN 0.454 nan 8.150 nan 0.000 0.471 481 T N 0.651 115.205 114.554 -0.001 0.000 2.767 481 T HA 0.509 4.857 4.350 -0.002 0.000 0.284 481 T C 0.347 175.027 174.700 -0.034 0.000 0.973 481 T CA 0.025 62.123 62.100 -0.004 0.000 0.996 481 T CB 1.466 70.343 68.868 0.014 0.000 0.927 481 T HN 0.315 nan 8.240 nan 0.000 0.456 482 G N 1.868 110.650 108.800 -0.030 0.000 2.353 482 G HA2 0.534 4.493 3.960 -0.002 0.000 0.284 482 G HA3 0.534 4.493 3.960 -0.002 0.000 0.284 482 G C 0.479 175.347 174.900 -0.053 0.000 1.172 482 G CA -0.591 44.480 45.100 -0.048 0.000 0.854 482 G HN 0.856 nan 8.290 nan 0.000 0.485 483 G N 1.974 110.725 108.800 -0.083 0.000 2.588 483 G HA2 0.630 4.589 3.960 -0.002 0.000 0.281 483 G HA3 0.630 4.589 3.960 -0.002 0.000 0.281 483 G C -2.089 172.786 174.900 -0.042 0.000 1.236 483 G CA -1.037 44.019 45.100 -0.072 0.000 0.969 483 G HN 0.591 nan 8.290 nan 0.000 0.504 484 P HA 0.132 nan 4.420 nan 0.000 0.271 484 P C -1.142 176.038 177.300 -0.201 0.000 1.220 484 P CA -0.076 62.970 63.100 -0.090 0.000 0.768 484 P CB 1.358 33.165 31.700 0.178 0.000 0.848 485 D N 3.442 123.589 120.400 -0.421 0.000 2.443 485 D HA 0.100 4.739 4.640 -0.002 0.000 0.221 485 D C 0.979 177.059 176.300 -0.366 0.000 1.097 485 D CA -0.497 53.320 54.000 -0.304 0.000 0.865 485 D CB 0.623 41.273 40.800 -0.250 0.000 1.034 485 D HN -0.048 nan 8.370 nan 0.000 0.511 486 L N 3.973 125.103 121.223 -0.154 0.000 2.093 486 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 486 L C 2.455 179.317 176.870 -0.013 0.000 1.085 486 L CA 0.962 55.790 54.840 -0.020 0.000 0.755 486 L CB -0.686 41.410 42.059 0.061 0.000 0.904 486 L HN 0.368 nan 8.230 nan 0.000 0.435 487 V N -0.681 119.212 119.914 -0.035 0.000 2.343 487 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 487 V C 2.446 178.525 176.094 -0.026 0.000 1.051 487 V CA 1.662 63.950 62.300 -0.020 0.000 1.036 487 V CB -0.550 31.259 31.823 -0.023 0.000 0.654 487 V HN 0.396 nan 8.190 nan 0.000 0.451 488 R N -0.334 120.128 120.500 -0.063 0.000 2.300 488 R HA 0.231 4.569 4.340 -0.002 0.000 0.199 488 R C 1.562 177.830 176.300 -0.054 0.000 0.920 488 R CA 0.607 56.673 56.100 -0.055 0.000 1.046 488 R CB 0.214 30.471 30.300 -0.071 0.000 0.984 488 R HN 0.603 nan 8.270 nan 0.000 0.493 489 G N 1.975 110.723 108.800 -0.087 0.000 2.249 489 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.273 489 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.273 489 G C 0.035 174.857 174.900 -0.131 0.000 1.036 489 G CA 0.122 45.226 45.100 0.007 0.000 0.824 489 G HN 0.250 nan 8.290 nan 0.000 0.504 490 I N -0.310 120.009 120.570 -0.419 0.000 2.336 490 I HA 0.666 4.835 4.170 -0.002 0.000 0.292 490 I C 0.100 175.817 176.117 -0.667 0.000 0.991 490 I CA -0.820 60.293 61.300 -0.312 0.000 1.227 490 I CB 0.889 38.787 38.000 -0.170 0.000 1.366 490 I HN -0.029 nan 8.210 nan 0.000 0.466 491 F N 5.635 125.593 119.950 0.014 0.000 2.611 491 F HA 0.569 5.095 4.527 -0.003 0.000 0.324 491 F C -2.259 173.550 175.800 0.015 0.000 1.061 491 F CA -2.485 55.526 58.000 0.019 0.000 0.954 491 F CB 1.034 40.044 39.000 0.016 0.000 1.301 491 F HN 0.198 nan 8.300 nan 0.000 0.482 492 P HA 0.126 nan 4.420 nan 0.000 0.268 492 P C -0.526 176.835 177.300 0.102 0.000 1.208 492 P CA -0.174 62.996 63.100 0.115 0.000 0.777 492 P CB 0.422 32.191 31.700 0.116 0.000 0.875 493 T N -0.976 113.607 114.554 0.047 0.000 2.934 493 T HA 0.790 5.138 4.350 -0.002 0.000 0.283 493 T C -0.465 174.246 174.700 0.019 0.000 1.005 493 T CA -0.725 61.388 62.100 0.022 0.000 1.041 493 T CB 1.304 70.153 68.868 -0.031 0.000 1.042 493 T HN 0.448 nan 8.240 nan 0.000 0.505 494 A N 1.183 124.014 122.820 0.018 0.000 2.587 494 A HA 0.756 5.075 4.320 -0.002 0.000 0.293 494 A C -1.194 176.408 177.584 0.029 0.000 1.087 494 A CA -0.826 51.229 52.037 0.030 0.000 0.692 494 A CB 1.865 20.890 19.000 0.042 0.000 1.291 494 A HN 0.905 nan 8.150 nan 0.000 0.407 495 V N 1.649 121.593 119.914 0.049 0.000 2.709 495 V HA 0.556 4.675 4.120 -0.002 0.000 0.308 495 V C -0.777 175.372 176.094 0.091 0.000 1.062 495 V CA -0.343 61.992 62.300 0.058 0.000 0.901 495 V CB 1.771 33.630 31.823 0.061 0.000 1.003 495 V HN 0.813 nan 8.190 nan 0.000 0.425 496 I N 5.502 126.125 120.570 0.088 0.000 2.406 496 I HA 0.620 4.788 4.170 -0.002 0.000 0.290 496 I C -1.125 175.061 176.117 0.115 0.000 0.999 496 I CA -0.529 60.856 61.300 0.142 0.000 1.124 496 I CB 1.230 39.307 38.000 0.128 0.000 1.289 496 I HN 0.559 nan 8.210 nan 0.000 0.441 497 I N 7.186 127.839 120.570 0.139 0.000 2.436 497 I HA 0.468 4.636 4.170 -0.002 0.000 0.289 497 I C -1.134 174.993 176.117 0.016 0.000 1.010 497 I CA -0.502 60.842 61.300 0.073 0.000 1.098 497 I CB 1.622 39.697 38.000 0.124 0.000 1.266 497 I HN 0.541 nan 8.210 nan 0.000 0.434 498 D N 4.624 124.935 120.400 -0.149 0.000 2.837 498 D HA 0.437 5.076 4.640 -0.002 0.000 0.294 498 D C 0.772 176.565 176.300 -0.846 0.000 1.158 498 D CA -0.617 53.101 54.000 -0.471 0.000 1.073 498 D CB 0.797 41.508 40.800 -0.147 0.000 1.419 498 D HN 0.358 nan 8.370 nan 0.000 0.584 499 A N -0.692 121.590 122.820 -0.897 0.000 2.131 499 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 499 A C 1.075 178.624 177.584 -0.057 0.000 1.158 499 A CA 1.460 53.198 52.037 -0.497 0.000 0.665 499 A CB -0.683 18.201 19.000 -0.193 0.000 0.795 499 A HN 0.500 nan 8.150 nan 0.000 0.460 500 D N -0.849 119.490 120.400 -0.101 0.000 2.339 500 D HA 0.356 4.994 4.640 -0.002 0.000 0.217 500 D C 1.041 177.249 176.300 -0.153 0.000 1.050 500 D CA 1.188 55.153 54.000 -0.059 0.000 0.856 500 D CB 0.288 41.056 40.800 -0.054 0.000 0.922 500 D HN 0.583 nan 8.370 nan 0.000 0.518 501 G N 0.673 109.310 108.800 -0.272 0.000 2.592 501 G HA2 0.088 4.047 3.960 -0.002 0.000 0.684 501 G HA3 0.088 4.047 3.960 -0.002 0.000 0.684 501 G C -0.553 174.176 174.900 -0.286 0.000 1.291 501 G CA -0.524 44.237 45.100 -0.566 0.000 0.891 501 G HN 0.327 nan 8.290 nan 0.000 0.544 502 A N -1.015 121.645 122.820 -0.265 0.000 2.363 502 A HA 0.835 5.154 4.320 -0.002 0.000 0.270 502 A C 0.281 177.826 177.584 -0.064 0.000 1.121 502 A CA 0.312 52.291 52.037 -0.097 0.000 0.800 502 A CB 1.464 20.434 19.000 -0.050 0.000 1.052 502 A HN 2.291 nan 8.150 nan 0.000 0.493 503 V N 2.788 122.690 119.914 -0.020 0.000 2.932 503 V HA 0.302 4.421 4.120 -0.002 0.000 0.307 503 V C -1.333 174.767 176.094 0.010 0.000 1.147 503 V CA -0.924 61.370 62.300 -0.011 0.000 0.951 503 V CB 2.215 34.025 31.823 -0.022 0.000 1.031 503 V HN 0.967 nan 8.190 nan 0.000 0.426 504 D N 3.833 124.240 120.400 0.012 0.000 2.371 504 D HA 0.209 4.848 4.640 -0.002 0.000 0.256 504 D C -0.023 176.282 176.300 0.008 0.000 1.193 504 D CA 0.297 54.306 54.000 0.015 0.000 0.881 504 D CB 1.795 42.606 40.800 0.018 0.000 1.143 504 D HN 0.340 nan 8.370 nan 0.000 0.473 505 V N 5.890 125.810 119.914 0.010 0.000 2.572 505 V HA 0.088 4.207 4.120 -0.002 0.000 0.291 505 V C -1.547 174.545 176.094 -0.005 0.000 1.039 505 V CA -1.090 61.210 62.300 0.000 0.000 1.055 505 V CB 0.640 32.465 31.823 0.002 0.000 0.969 505 V HN 0.444 nan 8.190 nan 0.000 0.482 506 P HA 0.100 nan 4.420 nan 0.000 0.271 506 P C 0.701 177.984 177.300 -0.029 0.000 1.216 506 P CA -0.173 62.917 63.100 -0.017 0.000 0.776 506 P CB 1.010 32.696 31.700 -0.024 0.000 0.881 507 E N 2.152 122.345 120.200 -0.013 0.000 2.147 507 E HA -0.253 4.095 4.350 -0.002 0.000 0.199 507 E C 1.701 178.227 176.600 -0.124 0.000 1.005 507 E CA 2.125 58.516 56.400 -0.016 0.000 0.810 507 E CB -0.073 29.656 29.700 0.048 0.000 0.736 507 E HN 0.554 nan 8.360 nan 0.000 0.460 508 S N 0.010 115.645 115.700 -0.109 0.000 2.383 508 S HA -0.180 4.288 4.470 -0.002 0.000 0.227 508 S C 2.043 176.537 174.600 -0.177 0.000 1.026 508 S CA 1.067 59.175 58.200 -0.153 0.000 0.981 508 S CB -0.252 62.894 63.200 -0.091 0.000 0.818 508 S HN 0.245 nan 8.310 nan 0.000 0.472 509 R N 0.726 121.149 120.500 -0.129 0.000 2.090 509 R HA 0.199 4.538 4.340 -0.002 0.000 0.228 509 R C 2.191 178.406 176.300 -0.141 0.000 1.110 509 R CA 1.174 57.204 56.100 -0.116 0.000 0.973 509 R CB -0.336 29.917 30.300 -0.078 0.000 0.869 509 R HN 0.495 nan 8.270 nan 0.000 0.440 510 I N 0.579 121.059 120.570 -0.150 0.000 2.315 510 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 510 I C 2.472 178.408 176.117 -0.302 0.000 1.117 510 I CA 1.182 62.397 61.300 -0.142 0.000 1.404 510 I CB -0.271 37.698 38.000 -0.052 0.000 1.071 510 I HN 0.245 nan 8.210 nan 0.000 0.419 511 A N 0.509 122.968 122.820 -0.602 0.000 1.902 511 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 511 A C 2.193 179.490 177.584 -0.478 0.000 1.181 511 A CA 1.675 53.076 52.037 -1.060 0.000 0.623 511 A CB -0.555 17.701 19.000 -1.240 0.000 0.818 511 A HN 0.445 nan 8.150 nan 0.000 0.443 512 E N -0.090 119.933 120.200 -0.295 0.000 2.077 512 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 512 E C 1.934 178.454 176.600 -0.134 0.000 0.989 512 E CA 1.139 57.434 56.400 -0.173 0.000 0.800 512 E CB -0.304 29.317 29.700 -0.131 0.000 0.746 512 E HN 0.625 nan 8.360 nan 0.000 0.452 513 L N 0.561 121.705 121.223 -0.131 0.000 2.046 513 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 513 L C 2.607 179.429 176.870 -0.081 0.000 1.077 513 L CA 0.957 55.742 54.840 -0.092 0.000 0.747 513 L CB -0.508 41.508 42.059 -0.071 0.000 0.896 513 L HN 0.160 nan 8.230 nan 0.000 0.432 514 A N 0.280 123.064 122.820 -0.061 0.000 1.902 514 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 514 A C 2.375 179.940 177.584 -0.032 0.000 1.181 514 A CA 1.408 53.451 52.037 0.009 0.000 0.623 514 A CB -0.448 18.688 19.000 0.227 0.000 0.818 514 A HN 0.328 nan 8.150 nan 0.000 0.443 515 R N -0.469 120.016 120.500 -0.025 0.000 2.096 515 R HA -0.064 4.274 4.340 -0.002 0.000 0.235 515 R C 2.442 178.705 176.300 -0.062 0.000 1.127 515 R CA 1.141 57.227 56.100 -0.024 0.000 0.968 515 R CB -0.470 29.817 30.300 -0.022 0.000 0.861 515 R HN 0.513 nan 8.270 nan 0.000 0.440 516 A N 1.387 124.160 122.820 -0.078 0.000 1.898 516 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 516 A C 2.159 179.676 177.584 -0.112 0.000 1.181 516 A CA 1.156 53.144 52.037 -0.082 0.000 0.620 516 A CB -0.423 18.532 19.000 -0.076 0.000 0.819 516 A HN 0.164 nan 8.150 nan 0.000 0.442 517 I N -0.437 120.035 120.570 -0.162 0.000 2.226 517 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 517 I C 2.272 178.201 176.117 -0.313 0.000 1.100 517 I CA 1.235 62.379 61.300 -0.260 0.000 1.374 517 I CB -0.311 37.456 38.000 -0.389 0.000 1.057 517 I HN 0.288 nan 8.210 nan 0.000 0.413 518 I N 0.462 120.863 120.570 -0.282 0.000 2.226 518 I HA -0.261 3.907 4.170 -0.002 0.000 0.245 518 I C 2.419 178.483 176.117 -0.088 0.000 1.100 518 I CA 1.369 62.560 61.300 -0.181 0.000 1.374 518 I CB -0.215 37.746 38.000 -0.066 0.000 1.057 518 I HN 0.161 nan 8.210 nan 0.000 0.413 519 E N 0.115 120.271 120.200 -0.073 0.000 2.150 519 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 519 E C 2.264 178.838 176.600 -0.045 0.000 0.985 519 E CA 1.083 57.457 56.400 -0.044 0.000 0.814 519 E CB -0.081 29.597 29.700 -0.037 0.000 0.752 519 E HN 0.240 nan 8.360 nan 0.000 0.466 520 S N -0.344 115.317 115.700 -0.064 0.000 2.447 520 S HA -0.066 4.402 4.470 -0.002 0.000 0.233 520 S C 1.589 176.165 174.600 -0.040 0.000 1.006 520 S CA 0.784 58.952 58.200 -0.053 0.000 0.957 520 S CB 0.026 63.186 63.200 -0.067 0.000 0.773 520 S HN 0.135 nan 8.310 nan 0.000 0.507 521 R N 0.598 121.071 120.500 -0.046 0.000 2.362 521 R HA 0.322 4.660 4.340 -0.002 0.000 0.227 521 R C 0.347 176.650 176.300 0.006 0.000 0.905 521 R CA -0.078 56.015 56.100 -0.012 0.000 1.067 521 R CB 0.488 30.791 30.300 0.006 0.000 1.078 521 R HN 0.249 nan 8.270 nan 0.000 0.516 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 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