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_E 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 0.000 174.728 174.700 0.046 0.000 1.109 302 T CA 0.000 62.129 62.100 0.048 0.000 1.349 302 T CB 0.000 68.907 68.868 0.066 0.000 0.612 303 I N 2.596 123.197 120.570 0.051 0.000 2.498 303 I HA 0.708 4.878 4.170 -0.000 0.000 0.290 303 I C -0.220 175.940 176.117 0.073 0.000 1.032 303 I CA -0.980 60.353 61.300 0.056 0.000 1.073 303 I CB 2.022 40.053 38.000 0.051 0.000 1.251 303 I HN 0.577 nan 8.210 nan 0.000 0.426 304 V N 2.686 122.649 119.914 0.082 0.000 2.960 304 V HA 1.050 5.170 4.120 -0.000 0.000 0.315 304 V C -0.588 175.574 176.094 0.113 0.000 1.087 304 V CA -0.669 61.692 62.300 0.100 0.000 0.982 304 V CB 1.769 33.650 31.823 0.098 0.000 1.039 304 V HN 0.878 nan 8.190 nan 0.000 0.437 305 A N 3.902 126.803 122.820 0.135 0.000 2.488 305 A HA 0.904 5.224 4.320 -0.000 0.000 0.295 305 A C -1.185 176.505 177.584 0.176 0.000 1.045 305 A CA -0.466 51.660 52.037 0.148 0.000 0.703 305 A CB 1.550 20.632 19.000 0.138 0.000 1.271 305 A HN 2.255 nan 8.150 nan 0.000 0.400 306 L N -0.995 120.351 121.223 0.204 0.000 2.434 306 L HA 0.785 5.125 4.340 -0.000 0.000 0.260 306 L C -0.714 176.324 176.870 0.279 0.000 0.983 306 L CA -0.772 54.222 54.840 0.257 0.000 0.820 306 L CB 1.645 43.900 42.059 0.328 0.000 1.361 306 L HN 0.477 nan 8.230 nan 0.000 0.410 307 K N 1.714 122.283 120.400 0.280 0.000 2.172 307 K HA 0.588 4.907 4.320 -0.000 0.000 0.276 307 K C -1.327 175.469 176.600 0.327 0.000 1.013 307 K CA -0.460 55.953 56.287 0.210 0.000 0.913 307 K CB 1.170 33.751 32.500 0.134 0.000 1.055 307 K HN 0.723 nan 8.250 nan 0.000 0.461 308 Y N -0.249 120.144 120.300 0.154 0.000 2.662 308 Y HA 0.564 5.114 4.550 -0.000 0.000 0.335 308 Y C -2.894 173.054 175.900 0.079 0.000 1.066 308 Y CA -3.697 54.459 58.100 0.092 0.000 1.116 308 Y CB 0.270 38.769 38.460 0.066 0.000 1.308 308 Y HN 0.372 nan 8.280 nan 0.000 0.502 309 P HA 0.245 nan 4.420 nan 0.000 0.269 309 P C 0.538 177.890 177.300 0.087 0.000 1.252 309 P CA 1.733 64.905 63.100 0.120 0.000 0.780 309 P CB 0.598 32.382 31.700 0.140 0.000 0.829 310 G N 2.194 110.969 108.800 -0.041 0.000 2.176 310 G HA2 0.028 3.988 3.960 -0.000 0.000 0.232 310 G HA3 0.028 3.988 3.960 -0.000 0.000 0.232 310 G C 0.330 175.154 174.900 -0.127 0.000 0.986 310 G CA -0.277 44.831 45.100 0.013 0.000 0.643 310 G HN 0.930 nan 8.290 nan 0.000 0.522 311 G N -2.232 106.184 108.800 -0.640 0.000 2.428 311 G HA2 0.676 4.636 3.960 -0.000 0.000 0.305 311 G HA3 0.676 4.636 3.960 -0.000 0.000 0.305 311 G C -1.524 172.974 174.900 -0.670 0.000 1.260 311 G CA 0.421 45.138 45.100 -0.639 0.000 0.853 311 G HN 1.567 nan 8.290 nan 0.000 0.480 312 V N -1.103 118.661 119.914 -0.250 0.000 3.012 312 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 312 V C -1.327 174.930 176.094 0.271 0.000 1.166 312 V CA -0.558 61.777 62.300 0.058 0.000 0.974 312 V CB 1.908 33.777 31.823 0.077 0.000 1.040 312 V HN 1.517 nan 8.190 nan 0.000 0.428 313 V N 7.156 127.250 119.914 0.299 0.000 2.709 313 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 313 V C -0.777 175.424 176.094 0.178 0.000 1.062 313 V CA -0.502 61.945 62.300 0.246 0.000 0.901 313 V CB 1.871 33.835 31.823 0.235 0.000 1.003 313 V HN 1.018 nan 8.190 nan 0.000 0.425 314 M N 6.191 125.875 119.600 0.140 0.000 2.326 314 M HA 0.882 5.362 4.480 -0.000 0.000 0.306 314 M C -0.961 175.391 176.300 0.087 0.000 1.054 314 M CA -0.366 55.004 55.300 0.117 0.000 0.922 314 M CB 1.826 34.497 32.600 0.118 0.000 1.632 314 M HN 0.930 nan 8.290 nan 0.000 0.436 315 A N 2.933 125.800 122.820 0.079 0.000 2.498 315 A HA 0.981 5.301 4.320 -0.000 0.000 0.298 315 A C -0.896 176.718 177.584 0.051 0.000 1.075 315 A CA -0.479 51.594 52.037 0.059 0.000 0.714 315 A CB 1.923 20.963 19.000 0.066 0.000 1.299 315 A HN 0.950 nan 8.150 nan 0.000 0.407 316 G N 0.686 109.506 108.800 0.033 0.000 2.659 316 G HA2 0.576 4.536 3.960 -0.000 0.000 0.296 316 G HA3 0.576 4.536 3.960 -0.000 0.000 0.296 316 G C -1.106 173.809 174.900 0.025 0.000 1.369 316 G CA -0.278 44.838 45.100 0.026 0.000 0.937 316 G HN 0.906 nan 8.290 nan 0.000 0.485 317 D N -0.260 120.155 120.400 0.025 0.000 2.398 317 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 317 D C 0.274 176.577 176.300 0.006 0.000 1.227 317 D CA -0.553 53.459 54.000 0.020 0.000 0.980 317 D CB 1.365 42.174 40.800 0.015 0.000 1.106 317 D HN 0.216 nan 8.370 nan 0.000 0.493 318 R N -0.408 120.091 120.500 -0.002 0.000 2.362 318 R HA 0.126 4.466 4.340 -0.000 0.000 0.227 318 R C 0.880 177.175 176.300 -0.009 0.000 0.905 318 R CA -0.355 55.740 56.100 -0.008 0.000 1.067 318 R CB -0.442 29.848 30.300 -0.017 0.000 1.078 318 R HN 0.489 nan 8.270 nan 0.000 0.516 319 R N 0.845 121.339 120.500 -0.010 0.000 2.582 319 R HA 0.204 4.544 4.340 -0.000 0.000 0.271 319 R C -0.554 175.745 176.300 -0.001 0.000 1.078 319 R CA 0.206 56.300 56.100 -0.011 0.000 1.127 319 R CB 0.759 31.049 30.300 -0.017 0.000 1.038 319 R HN -0.066 nan 8.270 nan 0.000 0.500 320 S N 1.061 116.760 115.700 -0.001 0.000 2.540 320 S HA 0.533 5.003 4.470 -0.000 0.000 0.275 320 S C -1.472 173.129 174.600 0.001 0.000 1.123 320 S CA -0.583 57.620 58.200 0.005 0.000 0.907 320 S CB 1.616 64.822 63.200 0.010 0.000 1.081 320 S HN 0.738 nan 8.310 nan 0.000 0.476 321 T N 1.626 116.182 114.554 0.003 0.000 2.903 321 T HA 0.645 4.995 4.350 -0.000 0.000 0.299 321 T C -1.140 173.562 174.700 0.003 0.000 1.093 321 T CA -0.797 61.303 62.100 0.001 0.000 1.002 321 T CB 1.738 70.606 68.868 -0.000 0.000 1.127 321 T HN 0.459 nan 8.240 nan 0.000 0.488 322 Q N 0.914 120.715 119.800 0.002 0.000 2.401 322 Q HA 0.563 4.903 4.340 -0.000 0.000 0.260 322 Q C 0.867 176.868 176.000 0.002 0.000 1.034 322 Q CA 0.861 56.665 55.803 0.003 0.000 0.737 322 Q CB 0.715 29.455 28.738 0.003 0.000 1.227 322 Q HN 1.334 nan 8.270 nan 0.000 0.488 323 G N 3.097 111.898 108.800 0.002 0.000 2.611 323 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.301 323 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.301 323 G C 0.806 175.706 174.900 0.001 0.000 1.233 323 G CA 0.385 45.486 45.100 0.002 0.000 0.993 323 G HN 0.619 nan 8.290 nan 0.000 0.553 324 N N 0.499 119.199 118.700 -0.001 0.000 2.188 324 N HA 0.013 4.753 4.740 -0.000 0.000 0.184 324 N C 1.532 177.039 175.510 -0.006 0.000 1.018 324 N CA 1.054 54.102 53.050 -0.003 0.000 0.858 324 N CB -0.276 38.208 38.487 -0.004 0.000 0.989 324 N HN 0.597 nan 8.380 nan 0.000 0.426 325 M N 1.031 120.628 119.600 -0.005 0.000 2.248 325 M HA 0.086 4.565 4.480 -0.000 0.000 0.345 325 M C 0.119 176.416 176.300 -0.006 0.000 1.243 325 M CA 0.354 55.650 55.300 -0.006 0.000 1.090 325 M CB 0.877 33.474 32.600 -0.004 0.000 1.683 325 M HN -0.101 nan 8.290 nan 0.000 0.450 326 I N 2.476 123.041 120.570 -0.009 0.000 2.337 326 I HA 0.031 4.200 4.170 -0.000 0.000 0.291 326 I C 0.949 177.062 176.117 -0.007 0.000 1.046 326 I CA 0.032 61.326 61.300 -0.010 0.000 1.324 326 I CB 0.985 38.975 38.000 -0.016 0.000 1.409 326 I HN 0.854 nan 8.210 nan 0.000 0.494 327 S N 3.379 119.077 115.700 -0.003 0.000 2.502 327 S HA 0.287 4.756 4.470 -0.000 0.000 0.215 327 S C 0.677 175.278 174.600 0.001 0.000 1.009 327 S CA -0.162 58.038 58.200 0.000 0.000 0.908 327 S CB 0.622 63.824 63.200 0.003 0.000 0.801 327 S HN 0.672 nan 8.310 nan 0.000 0.505 328 G N 0.284 109.084 108.800 -0.000 0.000 2.682 328 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 328 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 328 G C -0.307 174.589 174.900 -0.007 0.000 1.391 328 G CA -0.954 44.147 45.100 0.001 0.000 0.990 328 G HN 0.142 nan 8.290 nan 0.000 0.501 329 R N -0.207 120.286 120.500 -0.011 0.000 2.487 329 R HA 0.171 4.511 4.340 -0.000 0.000 0.272 329 R C 0.166 176.453 176.300 -0.022 0.000 0.928 329 R CA 0.575 56.661 56.100 -0.023 0.000 1.077 329 R CB 0.925 31.206 30.300 -0.033 0.000 1.265 329 R HN 0.632 nan 8.270 nan 0.000 0.537 330 D N -0.658 119.739 120.400 -0.006 0.000 2.535 330 D HA 0.072 4.712 4.640 -0.000 0.000 0.229 330 D C -0.288 176.021 176.300 0.015 0.000 1.238 330 D CA -0.312 53.689 54.000 0.002 0.000 0.824 330 D CB 0.586 41.391 40.800 0.009 0.000 1.045 330 D HN -0.235 nan 8.370 nan 0.000 0.500 331 V N 1.338 121.260 119.914 0.015 0.000 2.529 331 V HA 0.088 4.208 4.120 -0.000 0.000 0.292 331 V C 0.772 176.871 176.094 0.009 0.000 1.028 331 V CA -0.097 62.220 62.300 0.027 0.000 1.074 331 V CB 0.352 32.192 31.823 0.028 0.000 0.958 331 V HN 0.217 nan 8.190 nan 0.000 0.481 332 R N 4.198 124.707 120.500 0.015 0.000 2.229 332 R HA 0.371 4.711 4.340 -0.000 0.000 0.328 332 R C 0.323 176.538 176.300 -0.141 0.000 1.009 332 R CA -0.429 55.607 56.100 -0.107 0.000 0.864 332 R CB 1.303 31.513 30.300 -0.149 0.000 1.085 332 R HN 0.648 nan 8.270 nan 0.000 0.453 333 K N 0.901 121.192 120.400 -0.182 0.000 2.380 333 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 333 K C -0.121 176.394 176.600 -0.141 0.000 1.070 333 K CA 0.185 56.423 56.287 -0.082 0.000 1.040 333 K CB 1.229 33.721 32.500 -0.014 0.000 0.903 333 K HN 0.197 nan 8.250 nan 0.000 0.549 334 V N 2.047 121.768 119.914 -0.321 0.000 2.384 334 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 334 V C -1.205 174.634 176.094 -0.426 0.000 1.020 334 V CA -0.786 61.387 62.300 -0.211 0.000 0.850 334 V CB 0.614 32.381 31.823 -0.093 0.000 0.987 334 V HN 0.039 nan 8.190 nan 0.000 0.436 335 Y N 3.528 123.881 120.300 0.088 0.000 2.442 335 Y HA 0.570 5.120 4.550 -0.000 0.000 0.344 335 Y C 0.225 176.181 175.900 0.095 0.000 0.976 335 Y CA -0.991 57.160 58.100 0.085 0.000 1.040 335 Y CB 1.864 40.377 38.460 0.088 0.000 1.228 335 Y HN 0.470 nan 8.280 nan 0.000 0.451 336 I N 2.859 123.573 120.570 0.241 0.000 2.517 336 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 336 I C 0.940 177.154 176.117 0.162 0.000 1.106 336 I CA 0.408 61.804 61.300 0.161 0.000 1.402 336 I CB 0.920 38.981 38.000 0.101 0.000 1.399 336 I HN 0.848 nan 8.210 nan 0.000 0.535 337 T N 0.236 114.883 114.554 0.155 0.000 3.014 337 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 337 T C 0.119 174.831 174.700 0.020 0.000 1.060 337 T CA -0.028 62.139 62.100 0.112 0.000 1.040 337 T CB 0.017 69.006 68.868 0.202 0.000 0.971 337 T HN 0.747 nan 8.240 nan 0.000 0.497 338 D N -0.595 119.829 120.400 0.039 0.000 2.865 338 D HA 0.143 4.783 4.640 -0.000 0.000 0.343 338 D C -0.438 175.866 176.300 0.007 0.000 1.372 338 D CA -0.552 53.457 54.000 0.016 0.000 0.862 338 D CB 0.174 40.977 40.800 0.005 0.000 1.425 338 D HN -0.232 nan 8.370 nan 0.000 0.501 339 D N -1.158 119.228 120.400 -0.023 0.000 2.182 339 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 339 D C 0.417 176.450 176.300 -0.445 0.000 0.986 339 D CA 1.486 55.356 54.000 -0.216 0.000 0.847 339 D CB -0.001 40.663 40.800 -0.227 0.000 0.942 339 D HN 0.363 nan 8.370 nan 0.000 0.467 340 Y N -0.807 119.542 120.300 0.082 0.000 2.641 340 Y HA 0.179 4.729 4.550 -0.000 0.000 0.248 340 Y C 0.456 176.466 175.900 0.183 0.000 1.170 340 Y CA -0.329 57.845 58.100 0.124 0.000 1.201 340 Y CB 0.688 39.233 38.460 0.141 0.000 1.232 340 Y HN -0.190 nan 8.280 nan 0.000 0.537 341 T N -1.769 112.940 114.554 0.258 0.000 2.883 341 T HA 0.924 5.274 4.350 -0.000 0.000 0.296 341 T C -0.785 174.049 174.700 0.223 0.000 1.117 341 T CA -0.885 61.386 62.100 0.286 0.000 1.006 341 T CB 2.314 71.377 68.868 0.325 0.000 1.191 341 T HN 0.060 nan 8.240 nan 0.000 0.508 342 A N 1.351 124.318 122.820 0.245 0.000 2.547 342 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 342 A C -0.170 177.554 177.584 0.233 0.000 1.056 342 A CA -0.694 51.473 52.037 0.217 0.000 0.688 342 A CB 1.479 20.579 19.000 0.167 0.000 1.282 342 A HN 1.558 nan 8.150 nan 0.000 0.400 343 T N -0.635 114.062 114.554 0.238 0.000 2.863 343 T HA 0.792 5.142 4.350 -0.000 0.000 0.285 343 T C 0.032 174.836 174.700 0.173 0.000 1.009 343 T CA -0.106 62.119 62.100 0.208 0.000 0.989 343 T CB 1.785 70.782 68.868 0.214 0.000 1.004 343 T HN 1.703 nan 8.240 nan 0.000 0.455 344 G N 1.967 110.840 108.800 0.121 0.000 2.530 344 G HA2 0.646 4.606 3.960 -0.000 0.000 0.316 344 G HA3 0.646 4.606 3.960 -0.000 0.000 0.316 344 G C -1.298 173.627 174.900 0.041 0.000 1.298 344 G CA -0.778 44.370 45.100 0.081 0.000 0.948 344 G HN 0.727 nan 8.290 nan 0.000 0.486 345 I N 1.434 122.019 120.570 0.026 0.000 2.465 345 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 345 I C 0.522 176.625 176.117 -0.024 0.000 1.014 345 I CA -0.759 60.512 61.300 -0.049 0.000 1.093 345 I CB 2.258 40.193 38.000 -0.109 0.000 1.267 345 I HN 0.582 nan 8.210 nan 0.000 0.431 346 A N 4.526 127.323 122.820 -0.038 0.000 2.310 346 A HA 0.848 5.168 4.320 -0.000 0.000 0.300 346 A C 0.414 177.983 177.584 -0.024 0.000 1.269 346 A CA 0.550 52.578 52.037 -0.016 0.000 0.909 346 A CB -0.415 18.580 19.000 -0.008 0.000 1.144 346 A HN 1.025 nan 8.150 nan 0.000 0.540 347 G N 0.961 109.758 108.800 -0.005 0.000 2.344 347 G HA2 0.430 4.390 3.960 -0.000 0.000 0.282 347 G HA3 0.430 4.390 3.960 -0.000 0.000 0.282 347 G C -0.361 174.550 174.900 0.017 0.000 1.281 347 G CA -0.032 45.067 45.100 -0.002 0.000 0.877 347 G HN 0.897 nan 8.290 nan 0.000 0.494 348 T N 0.807 115.374 114.554 0.022 0.000 2.856 348 T HA 0.463 4.813 4.350 -0.000 0.000 0.306 348 T C 1.875 176.608 174.700 0.055 0.000 1.062 348 T CA 0.709 62.829 62.100 0.033 0.000 1.083 348 T CB 1.400 70.286 68.868 0.030 0.000 0.984 348 T HN 1.561 nan 8.240 nan 0.000 0.542 349 A N 1.451 124.308 122.820 0.060 0.000 1.933 349 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 349 A C 2.547 180.192 177.584 0.102 0.000 1.175 349 A CA 1.670 53.762 52.037 0.092 0.000 0.628 349 A CB -1.293 17.755 19.000 0.080 0.000 0.814 349 A HN 0.997 nan 8.150 nan 0.000 0.444 350 A N -0.352 122.509 122.820 0.068 0.000 1.902 350 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 350 A C 2.205 179.829 177.584 0.067 0.000 1.181 350 A CA 1.865 53.935 52.037 0.056 0.000 0.623 350 A CB -0.993 18.030 19.000 0.039 0.000 0.818 350 A HN 0.535 nan 8.150 nan 0.000 0.443 351 V N -0.161 119.796 119.914 0.071 0.000 2.407 351 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 351 V C 2.947 179.114 176.094 0.123 0.000 1.055 351 V CA 1.833 64.184 62.300 0.085 0.000 1.049 351 V CB -1.568 30.283 31.823 0.047 0.000 0.662 351 V HN 0.581 nan 8.190 nan 0.000 0.455 352 A N 0.183 123.084 122.820 0.134 0.000 1.877 352 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 352 A C 2.405 180.131 177.584 0.238 0.000 1.186 352 A CA 2.084 54.254 52.037 0.221 0.000 0.620 352 A CB -0.716 18.445 19.000 0.269 0.000 0.822 352 A HN 0.340 nan 8.150 nan 0.000 0.443 353 V N 0.144 120.131 119.914 0.123 0.000 2.358 353 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 353 V C 2.553 178.576 176.094 -0.118 0.000 1.047 353 V CA 2.043 64.228 62.300 -0.191 0.000 1.035 353 V CB -0.687 31.048 31.823 -0.147 0.000 0.658 353 V HN 0.474 nan 8.190 nan 0.000 0.452 354 E N -0.591 119.612 120.200 0.004 0.000 2.106 354 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 354 E C 1.964 178.593 176.600 0.049 0.000 0.984 354 E CA 1.117 57.526 56.400 0.015 0.000 0.806 354 E CB -0.343 29.381 29.700 0.039 0.000 0.750 354 E HN 0.602 nan 8.360 nan 0.000 0.458 355 F N 1.227 121.159 119.950 -0.029 0.000 2.146 355 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 355 F C 2.263 178.064 175.800 0.003 0.000 1.096 355 F CA 1.323 59.309 58.000 -0.024 0.000 1.275 355 F CB -0.202 38.780 39.000 -0.030 0.000 1.008 355 F HN -0.000 nan 8.300 nan 0.000 0.480 356 A N -0.036 122.902 122.820 0.197 0.000 1.933 356 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 356 A C 2.275 179.875 177.584 0.026 0.000 1.175 356 A CA 1.705 53.831 52.037 0.148 0.000 0.628 356 A CB -0.775 18.304 19.000 0.132 0.000 0.814 356 A HN 0.407 nan 8.150 nan 0.000 0.444 357 R N -1.041 119.417 120.500 -0.071 0.000 2.073 357 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 357 R C 1.999 178.258 176.300 -0.068 0.000 1.134 357 R CA 1.594 57.640 56.100 -0.090 0.000 0.952 357 R CB -0.381 29.852 30.300 -0.112 0.000 0.850 357 R HN 0.406 nan 8.270 nan 0.000 0.433 358 L N -0.110 121.060 121.223 -0.088 0.000 2.056 358 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 358 L C 1.976 178.806 176.870 -0.066 0.000 1.078 358 L CA 1.670 56.444 54.840 -0.111 0.000 0.749 358 L CB -0.783 41.164 42.059 -0.187 0.000 0.901 358 L HN 0.226 nan 8.230 nan 0.000 0.433 359 Y N -0.013 120.163 120.300 -0.206 0.000 2.200 359 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 359 Y C 2.366 178.222 175.900 -0.074 0.000 1.137 359 Y CA 1.280 59.285 58.100 -0.157 0.000 1.163 359 Y CB -0.646 37.731 38.460 -0.138 0.000 0.988 359 Y HN 0.229 nan 8.280 nan 0.000 0.518 360 A N -0.859 121.913 122.820 -0.080 0.000 1.902 360 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 360 A C 2.381 179.900 177.584 -0.109 0.000 1.181 360 A CA 1.969 53.932 52.037 -0.125 0.000 0.623 360 A CB -1.265 17.710 19.000 -0.042 0.000 0.818 360 A HN 0.289 nan 8.150 nan 0.000 0.443 361 V N 0.006 119.875 119.914 -0.076 0.000 2.343 361 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 361 V C 2.484 178.559 176.094 -0.031 0.000 1.051 361 V CA 2.123 64.395 62.300 -0.047 0.000 1.036 361 V CB -0.695 31.092 31.823 -0.060 0.000 0.654 361 V HN 0.599 nan 8.190 nan 0.000 0.451 362 E N -0.328 119.827 120.200 -0.076 0.000 2.077 362 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 362 E C 2.190 178.772 176.600 -0.029 0.000 0.989 362 E CA 1.183 57.555 56.400 -0.046 0.000 0.800 362 E CB -0.078 29.586 29.700 -0.060 0.000 0.746 362 E HN 0.331 nan 8.360 nan 0.000 0.452 363 L N 1.120 122.237 121.223 -0.178 0.000 2.027 363 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 363 L C 2.243 179.114 176.870 0.002 0.000 1.074 363 L CA 1.656 56.403 54.840 -0.155 0.000 0.745 363 L CB -0.712 41.157 42.059 -0.317 0.000 0.898 363 L HN 0.114 nan 8.230 nan 0.000 0.433 364 E N -1.658 118.543 120.200 0.001 0.000 2.106 364 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 364 E C 2.185 178.827 176.600 0.070 0.000 0.984 364 E CA 0.971 57.392 56.400 0.034 0.000 0.806 364 E CB 0.021 29.730 29.700 0.016 0.000 0.750 364 E HN 0.554 nan 8.360 nan 0.000 0.458 365 H N -0.945 118.127 119.070 0.002 0.000 2.353 365 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 365 H C 1.808 177.150 175.328 0.024 0.000 1.090 365 H CA 2.130 58.181 56.048 0.005 0.000 1.327 365 H CB -0.284 29.480 29.762 0.004 0.000 1.383 365 H HN 0.269 nan 8.280 nan 0.000 0.508 366 Y N 0.981 121.272 120.300 -0.016 0.000 2.181 366 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 366 Y C 2.634 178.484 175.900 -0.083 0.000 1.146 366 Y CA 2.001 60.062 58.100 -0.064 0.000 1.164 366 Y CB -0.165 38.286 38.460 -0.015 0.000 0.982 366 Y HN 0.400 nan 8.280 nan 0.000 0.515 367 E N 0.136 120.367 120.200 0.052 0.000 2.077 367 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 367 E C 2.024 178.561 176.600 -0.106 0.000 0.989 367 E CA 1.484 57.884 56.400 0.000 0.000 0.800 367 E CB -0.023 29.711 29.700 0.057 0.000 0.746 367 E HN 0.490 nan 8.360 nan 0.000 0.452 368 K N 0.169 120.497 120.400 -0.120 0.000 2.057 368 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 368 K C 2.305 178.787 176.600 -0.197 0.000 1.050 368 K CA 1.037 57.245 56.287 -0.133 0.000 0.935 368 K CB -0.109 32.324 32.500 -0.112 0.000 0.715 368 K HN 0.204 nan 8.250 nan 0.000 0.439 369 L N 0.953 121.992 121.223 -0.306 0.000 2.093 369 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 369 L C 1.841 178.524 176.870 -0.312 0.000 1.085 369 L CA 1.098 55.740 54.840 -0.329 0.000 0.755 369 L CB -0.069 41.731 42.059 -0.431 0.000 0.904 369 L HN 0.173 nan 8.230 nan 0.000 0.435 370 E N -1.136 118.820 120.200 -0.407 0.000 2.511 370 E HA 0.142 4.492 4.350 -0.000 0.000 0.209 370 E C 1.537 178.022 176.600 -0.191 0.000 0.986 370 E CA 0.778 56.967 56.400 -0.352 0.000 0.974 370 E CB 1.031 30.372 29.700 -0.599 0.000 1.030 370 E HN 0.403 nan 8.360 nan 0.000 0.490 371 G N 1.341 110.052 108.800 -0.149 0.000 2.284 371 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.247 371 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.247 371 G C 0.528 175.417 174.900 -0.018 0.000 1.012 371 G CA 0.581 45.640 45.100 -0.069 0.000 0.618 371 G HN 0.316 nan 8.290 nan 0.000 0.521 372 V N -2.190 117.724 119.914 -0.000 0.000 2.914 372 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 372 V C -2.264 173.923 176.094 0.154 0.000 1.084 372 V CA -2.170 60.178 62.300 0.080 0.000 0.963 372 V CB 2.250 34.132 31.823 0.099 0.000 1.025 372 V HN 0.174 nan 8.190 nan 0.000 0.432 373 P HA 0.268 nan 4.420 nan 0.000 0.274 373 P C -0.585 176.849 177.300 0.222 0.000 1.246 373 P CA -0.413 62.807 63.100 0.201 0.000 0.795 373 P CB 0.916 32.700 31.700 0.141 0.000 1.006 374 L N 1.564 122.855 121.223 0.114 0.000 2.467 374 L HA 0.137 4.477 4.340 -0.000 0.000 0.270 374 L C 1.206 178.074 176.870 -0.004 0.000 1.205 374 L CA 0.624 55.401 54.840 -0.104 0.000 0.828 374 L CB -0.365 41.500 42.059 -0.323 0.000 1.101 374 L HN 0.555 nan 8.230 nan 0.000 0.479 375 T N -0.019 114.530 114.554 -0.007 0.000 2.813 375 T HA 0.063 4.413 4.350 -0.000 0.000 0.297 375 T C 1.156 175.866 174.700 0.017 0.000 1.036 375 T CA -0.169 61.978 62.100 0.079 0.000 1.044 375 T CB 0.132 69.044 68.868 0.072 0.000 0.993 375 T HN 0.411 nan 8.240 nan 0.000 0.535 376 F N 1.437 121.378 119.950 -0.014 0.000 2.161 376 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 376 F C 2.597 178.355 175.800 -0.070 0.000 1.089 376 F CA 1.607 59.587 58.000 -0.034 0.000 1.282 376 F CB -1.006 37.970 39.000 -0.041 0.000 1.010 376 F HN 0.756 nan 8.300 nan 0.000 0.485 377 A N -0.054 122.694 122.820 -0.120 0.000 1.933 377 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 377 A C 2.505 179.904 177.584 -0.308 0.000 1.175 377 A CA 1.638 53.537 52.037 -0.229 0.000 0.628 377 A CB -1.726 17.214 19.000 -0.100 0.000 0.814 377 A HN 0.479 nan 8.150 nan 0.000 0.444 378 G N -0.368 108.293 108.800 -0.232 0.000 2.408 378 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 378 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 378 G C 1.656 176.398 174.900 -0.263 0.000 1.150 378 G CA 1.000 45.956 45.100 -0.240 0.000 0.776 378 G HN 0.575 nan 8.290 nan 0.000 0.542 379 K N -0.114 120.107 120.400 -0.300 0.000 2.097 379 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 379 K C 2.373 178.862 176.600 -0.185 0.000 1.049 379 K CA 0.780 56.932 56.287 -0.224 0.000 0.933 379 K CB -0.195 32.136 32.500 -0.282 0.000 0.717 379 K HN 0.322 nan 8.250 nan 0.000 0.442 380 I N 1.235 121.551 120.570 -0.423 0.000 2.179 380 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 380 I C 2.228 178.168 176.117 -0.295 0.000 1.088 380 I CA 1.057 62.132 61.300 -0.375 0.000 1.357 380 I CB -0.326 37.267 38.000 -0.679 0.000 1.051 380 I HN 0.186 nan 8.210 nan 0.000 0.409 381 N N 0.968 119.456 118.700 -0.354 0.000 2.104 381 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 381 N C 1.948 177.400 175.510 -0.097 0.000 1.024 381 N CA 1.421 54.333 53.050 -0.230 0.000 0.853 381 N CB -0.005 38.368 38.487 -0.189 0.000 1.008 381 N HN 0.094 nan 8.380 nan 0.000 0.424 382 R N -0.159 120.296 120.500 -0.075 0.000 2.096 382 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 382 R C 1.874 178.161 176.300 -0.023 0.000 1.127 382 R CA 0.588 56.685 56.100 -0.005 0.000 0.968 382 R CB -0.955 29.376 30.300 0.052 0.000 0.861 382 R HN 0.306 nan 8.270 nan 0.000 0.440 383 L N 0.809 121.964 121.223 -0.115 0.000 2.109 383 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 383 L C 2.201 178.866 176.870 -0.342 0.000 1.086 383 L CA 1.616 56.185 54.840 -0.451 0.000 0.760 383 L CB -0.696 40.907 42.059 -0.762 0.000 0.910 383 L HN 0.100 nan 8.230 nan 0.000 0.437 384 A N -0.429 122.359 122.820 -0.053 0.000 1.930 384 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 384 A C 2.265 179.905 177.584 0.094 0.000 1.175 384 A CA 1.932 54.086 52.037 0.195 0.000 0.627 384 A CB -0.741 18.475 19.000 0.360 0.000 0.815 384 A HN 0.463 nan 8.150 nan 0.000 0.443 385 I N -1.079 119.510 120.570 0.032 0.000 2.252 385 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 385 I C 2.737 178.851 176.117 -0.005 0.000 1.102 385 I CA 1.330 62.644 61.300 0.024 0.000 1.385 385 I CB -0.224 37.781 38.000 0.009 0.000 1.064 385 I HN 0.348 nan 8.210 nan 0.000 0.414 386 M N -0.129 119.436 119.600 -0.059 0.000 2.159 386 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 386 M C 2.281 178.587 176.300 0.011 0.000 1.063 386 M CA 1.599 56.838 55.300 -0.101 0.000 1.110 386 M CB -0.054 32.379 32.600 -0.279 0.000 1.374 386 M HN 0.102 nan 8.290 nan 0.000 0.411 387 V N -0.606 119.342 119.914 0.057 0.000 2.453 387 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 387 V C 2.200 178.349 176.094 0.091 0.000 1.048 387 V CA 1.600 63.969 62.300 0.115 0.000 1.049 387 V CB -0.755 31.082 31.823 0.023 0.000 0.672 387 V HN 0.451 nan 8.190 nan 0.000 0.457 388 R N 0.485 121.034 120.500 0.083 0.000 2.115 388 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 388 R C 2.148 178.480 176.300 0.053 0.000 1.111 388 R CA 1.307 57.453 56.100 0.076 0.000 0.976 388 R CB -0.509 29.842 30.300 0.084 0.000 0.870 388 R HN 0.550 nan 8.270 nan 0.000 0.445 389 G N -0.595 108.230 108.800 0.041 0.000 2.776 389 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.209 389 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.209 389 G C 0.794 175.714 174.900 0.034 0.000 1.145 389 G CA 0.099 45.215 45.100 0.026 0.000 0.791 389 G HN 0.335 nan 8.290 nan 0.000 0.530 390 N N 0.050 118.782 118.700 0.054 0.000 2.235 390 N HA 0.081 4.821 4.740 -0.000 0.000 0.231 390 N C 1.382 176.921 175.510 0.048 0.000 1.177 390 N CA -0.326 52.760 53.050 0.061 0.000 0.874 390 N CB 0.437 38.989 38.487 0.109 0.000 1.097 390 N HN 0.162 nan 8.380 nan 0.000 0.518 391 L N 1.378 122.626 121.223 0.042 0.000 2.109 391 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 391 L C 2.276 179.161 176.870 0.026 0.000 1.086 391 L CA 1.540 56.401 54.840 0.035 0.000 0.760 391 L CB -0.551 41.529 42.059 0.036 0.000 0.910 391 L HN 0.126 nan 8.230 nan 0.000 0.437 392 A N -0.587 122.247 122.820 0.024 0.000 1.933 392 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 392 A C 2.352 179.946 177.584 0.018 0.000 1.175 392 A CA 1.579 53.627 52.037 0.018 0.000 0.628 392 A CB -0.940 18.070 19.000 0.016 0.000 0.814 392 A HN 0.514 nan 8.150 nan 0.000 0.444 393 A N -0.741 122.092 122.820 0.022 0.000 2.072 393 A HA 0.425 4.745 4.320 -0.000 0.000 0.216 393 A C 2.229 179.825 177.584 0.019 0.000 1.156 393 A CA 1.284 53.333 52.037 0.021 0.000 0.701 393 A CB -0.549 18.467 19.000 0.027 0.000 0.816 393 A HN 0.913 nan 8.150 nan 0.000 0.458 394 A N -0.800 122.032 122.820 0.019 0.000 2.119 394 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 394 A C 1.911 179.501 177.584 0.010 0.000 1.152 394 A CA 1.151 53.197 52.037 0.014 0.000 0.708 394 A CB -0.349 18.660 19.000 0.015 0.000 0.805 394 A HN 0.405 nan 8.150 nan 0.000 0.460 395 M N -0.377 119.229 119.600 0.011 0.000 2.419 395 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 395 M C 1.744 178.049 176.300 0.007 0.000 1.082 395 M CA 0.833 56.138 55.300 0.009 0.000 1.119 395 M CB -0.984 31.621 32.600 0.009 0.000 1.398 395 M HN 0.441 nan 8.290 nan 0.000 0.453 396 Q N -0.277 119.528 119.800 0.008 0.000 2.096 396 Q HA 0.107 4.447 4.340 -0.000 0.000 0.197 396 Q C 1.631 177.634 176.000 0.006 0.000 0.964 396 Q CA 1.651 57.458 55.803 0.007 0.000 0.838 396 Q CB 0.116 28.860 28.738 0.009 0.000 0.906 396 Q HN 0.661 nan 8.270 nan 0.000 0.444 397 G N -0.310 108.493 108.800 0.006 0.000 3.272 397 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.219 397 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.219 397 G C -0.132 174.771 174.900 0.004 0.000 0.952 397 G CA -0.482 44.621 45.100 0.005 0.000 0.833 397 G HN 0.144 nan 8.290 nan 0.000 0.608 398 L N 2.134 123.361 121.223 0.007 0.000 2.727 398 L HA 0.504 4.843 4.340 -0.000 0.000 0.237 398 L C 0.578 177.449 176.870 0.001 0.000 1.370 398 L CA -0.178 54.667 54.840 0.008 0.000 1.248 398 L CB 0.320 42.389 42.059 0.017 0.000 1.556 398 L HN 0.301 nan 8.230 nan 0.000 0.420 399 L N 1.626 122.843 121.223 -0.009 0.000 2.313 399 L HA 0.597 4.937 4.340 -0.000 0.000 0.282 399 L C 0.360 177.196 176.870 -0.056 0.000 1.092 399 L CA 0.115 54.941 54.840 -0.023 0.000 0.831 399 L CB 0.707 42.756 42.059 -0.016 0.000 1.159 399 L HN 0.343 nan 8.230 nan 0.000 0.442 400 A N 7.143 129.902 122.820 -0.102 0.000 2.409 400 A HA 0.544 4.864 4.320 -0.000 0.000 0.300 400 A C -0.973 176.440 177.584 -0.286 0.000 1.273 400 A CA -0.488 51.416 52.037 -0.222 0.000 0.774 400 A CB 0.258 19.064 19.000 -0.323 0.000 1.144 400 A HN 0.666 nan 8.150 nan 0.000 0.472 401 L N 5.133 126.243 121.223 -0.190 0.000 2.264 401 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 401 L C -2.089 174.695 176.870 -0.143 0.000 1.039 401 L CA -1.678 53.090 54.840 -0.121 0.000 0.829 401 L CB 1.659 43.704 42.059 -0.023 0.000 1.211 401 L HN 0.503 nan 8.230 nan 0.000 0.427 402 P HA 0.321 nan 4.420 nan 0.000 0.282 402 P C -1.214 176.159 177.300 0.122 0.000 1.259 402 P CA -0.694 62.319 63.100 -0.144 0.000 0.826 402 P CB 2.456 33.945 31.700 -0.351 0.000 1.064 403 L N 2.509 123.806 121.223 0.124 0.000 2.381 403 L HA 0.524 4.864 4.340 -0.000 0.000 0.274 403 L C -1.289 175.707 176.870 0.211 0.000 0.988 403 L CA -0.920 54.040 54.840 0.200 0.000 0.824 403 L CB 1.389 43.529 42.059 0.135 0.000 1.263 403 L HN 0.192 nan 8.230 nan 0.000 0.410 404 L N 5.137 126.535 121.223 0.292 0.000 2.307 404 L HA 0.931 5.271 4.340 -0.000 0.000 0.284 404 L C -0.622 176.423 176.870 0.292 0.000 1.023 404 L CA -0.037 54.981 54.840 0.297 0.000 0.810 404 L CB 1.477 43.757 42.059 0.367 0.000 1.231 404 L HN 0.778 nan 8.230 nan 0.000 0.423 405 A N 3.300 126.285 122.820 0.274 0.000 2.342 405 A HA 0.967 5.287 4.320 -0.000 0.000 0.323 405 A C -0.260 177.497 177.584 0.289 0.000 1.125 405 A CA 0.145 52.327 52.037 0.242 0.000 0.785 405 A CB 1.344 20.458 19.000 0.189 0.000 1.221 405 A HN 1.004 nan 8.150 nan 0.000 0.463 406 G N -0.673 108.261 108.800 0.224 0.000 2.649 406 G HA2 0.526 4.486 3.960 -0.000 0.000 0.290 406 G HA3 0.526 4.486 3.960 -0.000 0.000 0.290 406 G C -2.159 172.769 174.900 0.048 0.000 1.426 406 G CA -0.408 44.834 45.100 0.236 0.000 0.794 406 G HN 0.963 nan 8.290 nan 0.000 0.483 407 Y N 0.781 121.070 120.300 -0.018 0.000 2.338 407 Y HA 0.520 5.070 4.550 -0.000 0.000 0.333 407 Y C -1.001 174.773 175.900 -0.211 0.000 0.968 407 Y CA -0.897 57.140 58.100 -0.104 0.000 1.123 407 Y CB 2.237 40.745 38.460 0.080 0.000 1.165 407 Y HN 0.461 nan 8.280 nan 0.000 0.452 408 D N 5.780 125.809 120.400 -0.619 0.000 2.393 408 D HA 0.048 4.688 4.640 -0.000 0.000 0.232 408 D C 0.768 176.791 176.300 -0.462 0.000 1.192 408 D CA 0.157 53.881 54.000 -0.460 0.000 0.882 408 D CB 0.797 41.329 40.800 -0.447 0.000 1.038 408 D HN 0.749 nan 8.370 nan 0.000 0.499 409 I N 4.028 124.341 120.570 -0.428 0.000 2.700 409 I HA -0.186 3.984 4.170 -0.000 0.000 0.261 409 I C 1.193 177.155 176.117 -0.259 0.000 1.219 409 I CA 1.232 62.294 61.300 -0.396 0.000 1.463 409 I CB -0.105 37.470 38.000 -0.709 0.000 1.092 409 I HN 0.428 nan 8.210 nan 0.000 0.452 410 H N 0.274 119.270 119.070 -0.123 0.000 2.517 410 H HA 0.492 5.048 4.556 -0.000 0.000 0.282 410 H C 0.730 176.004 175.328 -0.091 0.000 1.023 410 H CA 0.226 56.228 56.048 -0.078 0.000 1.169 410 H CB -0.662 29.074 29.762 -0.042 0.000 1.454 410 H HN 0.283 nan 8.280 nan 0.000 0.556 411 A N 0.335 123.116 122.820 -0.064 0.000 2.340 411 A HA 0.296 4.616 4.320 -0.000 0.000 0.268 411 A C 1.344 178.888 177.584 -0.068 0.000 1.100 411 A CA -0.169 51.807 52.037 -0.101 0.000 0.803 411 A CB 0.675 19.538 19.000 -0.227 0.000 1.043 411 A HN 0.278 nan 8.150 nan 0.000 0.488 412 S N 0.473 116.143 115.700 -0.050 0.000 2.351 412 S HA -0.121 4.348 4.470 -0.000 0.000 0.220 412 S C 0.749 175.328 174.600 -0.035 0.000 1.035 412 S CA 1.691 59.872 58.200 -0.031 0.000 1.031 412 S CB -0.235 62.951 63.200 -0.025 0.000 0.928 412 S HN 0.867 nan 8.310 nan 0.000 0.433 413 D N 1.362 121.730 120.400 -0.054 0.000 2.396 413 D HA 0.312 4.952 4.640 -0.000 0.000 0.225 413 D C -2.110 174.145 176.300 -0.074 0.000 1.121 413 D CA -2.528 51.444 54.000 -0.047 0.000 0.853 413 D CB 1.349 42.124 40.800 -0.041 0.000 1.043 413 D HN -0.066 nan 8.370 nan 0.000 0.500 414 P HA -0.111 nan 4.420 nan 0.000 0.222 414 P C 1.198 178.517 177.300 0.031 0.000 1.147 414 P CA 0.756 63.866 63.100 0.017 0.000 0.790 414 P CB 0.360 32.120 31.700 0.099 0.000 0.780 415 Q N -0.621 119.182 119.800 0.004 0.000 2.123 415 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 415 Q C 1.455 177.432 176.000 -0.037 0.000 0.966 415 Q CA 1.657 57.464 55.803 0.007 0.000 0.845 415 Q CB -0.438 28.308 28.738 0.012 0.000 0.907 415 Q HN 0.343 nan 8.270 nan 0.000 0.439 416 S N -1.374 114.279 115.700 -0.077 0.000 2.588 416 S HA 0.493 4.963 4.470 -0.000 0.000 0.245 416 S C 1.061 175.537 174.600 -0.206 0.000 1.021 416 S CA 0.099 58.236 58.200 -0.104 0.000 1.006 416 S CB 0.798 63.959 63.200 -0.066 0.000 0.830 416 S HN 0.225 nan 8.310 nan 0.000 0.468 417 A N 1.088 123.705 122.820 -0.338 0.000 2.208 417 A HA 0.545 4.865 4.320 -0.000 0.000 0.209 417 A C 1.335 178.514 177.584 -0.675 0.000 1.161 417 A CA 0.235 51.893 52.037 -0.632 0.000 0.782 417 A CB -0.768 17.584 19.000 -1.080 0.000 0.816 417 A HN 0.687 nan 8.150 nan 0.000 0.477 418 G N 0.132 108.703 108.800 -0.381 0.000 2.441 418 G HA2 0.453 4.412 3.960 -0.000 0.000 0.243 418 G HA3 0.453 4.412 3.960 -0.000 0.000 0.243 418 G C -0.145 174.606 174.900 -0.248 0.000 1.281 418 G CA -0.366 44.601 45.100 -0.221 0.000 0.854 418 G HN 0.254 nan 8.290 nan 0.000 0.560 419 R N 1.116 121.470 120.500 -0.243 0.000 2.621 419 R HA 0.449 4.789 4.340 -0.000 0.000 0.284 419 R C -1.045 175.244 176.300 -0.018 0.000 0.998 419 R CA -0.712 55.245 56.100 -0.239 0.000 0.895 419 R CB 2.233 32.107 30.300 -0.710 0.000 1.195 419 R HN 0.478 nan 8.270 nan 0.000 0.450 420 I N 2.186 122.785 120.570 0.049 0.000 2.466 420 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 420 I C -0.558 175.639 176.117 0.134 0.000 1.026 420 I CA -1.028 60.338 61.300 0.111 0.000 1.078 420 I CB 2.373 40.413 38.000 0.068 0.000 1.249 420 I HN 0.086 nan 8.210 nan 0.000 0.429 421 V N 4.575 124.601 119.914 0.187 0.000 2.588 421 V HA 0.532 4.651 4.120 -0.000 0.000 0.304 421 V C -0.119 176.012 176.094 0.063 0.000 1.042 421 V CA -0.543 61.829 62.300 0.119 0.000 0.877 421 V CB 1.963 33.886 31.823 0.168 0.000 0.996 421 V HN 0.847 nan 8.190 nan 0.000 0.425 422 S N 3.695 119.336 115.700 -0.099 0.000 2.578 422 S HA 0.891 5.361 4.470 -0.000 0.000 0.301 422 S C -1.093 173.309 174.600 -0.330 0.000 1.091 422 S CA -0.625 57.547 58.200 -0.046 0.000 1.032 422 S CB 1.778 64.974 63.200 -0.008 0.000 1.064 422 S HN 0.343 nan 8.310 nan 0.000 0.508 423 F N 0.850 120.834 119.950 0.056 0.000 2.563 423 F HA 0.508 5.035 4.527 -0.000 0.000 0.316 423 F C 0.044 175.854 175.800 0.016 0.000 1.076 423 F CA -0.745 57.290 58.000 0.058 0.000 0.921 423 F CB 1.849 40.879 39.000 0.050 0.000 1.209 423 F HN 0.761 nan 8.300 nan 0.000 0.462 424 D N 0.903 121.391 120.400 0.147 0.000 2.442 424 D HA 0.526 5.166 4.640 -0.000 0.000 0.254 424 D C 0.932 177.287 176.300 0.093 0.000 1.069 424 D CA -0.526 53.521 54.000 0.078 0.000 1.017 424 D CB 0.780 41.589 40.800 0.015 0.000 1.172 424 D HN 0.538 nan 8.370 nan 0.000 0.561 425 A N 0.368 123.217 122.820 0.049 0.000 1.915 425 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 425 A C 2.145 179.761 177.584 0.053 0.000 1.198 425 A CA 3.012 55.073 52.037 0.040 0.000 0.647 425 A CB -1.589 17.423 19.000 0.020 0.000 0.825 425 A HN 0.792 nan 8.150 nan 0.000 0.456 426 A N -2.318 120.533 122.820 0.051 0.000 2.121 426 A HA 0.348 4.668 4.320 -0.000 0.000 0.218 426 A C 1.938 179.577 177.584 0.092 0.000 1.154 426 A CA 1.507 53.577 52.037 0.055 0.000 0.679 426 A CB -0.921 18.098 19.000 0.033 0.000 0.795 426 A HN 2.139 nan 8.150 nan 0.000 0.458 427 G N -2.424 106.461 108.800 0.142 0.000 2.134 427 G HA2 0.061 4.020 3.960 -0.000 0.000 0.209 427 G HA3 0.061 4.020 3.960 -0.000 0.000 0.209 427 G C 0.493 175.582 174.900 0.316 0.000 0.993 427 G CA 0.066 45.306 45.100 0.233 0.000 0.669 427 G HN 1.347 nan 8.290 nan 0.000 0.519 428 G N 0.322 109.238 108.800 0.193 0.000 2.372 428 G HA2 0.564 4.523 3.960 -0.000 0.000 0.283 428 G HA3 0.564 4.523 3.960 -0.000 0.000 0.283 428 G C 0.521 175.419 174.900 -0.003 0.000 1.177 428 G CA -0.136 45.003 45.100 0.065 0.000 0.842 428 G HN 0.882 nan 8.290 nan 0.000 0.503 429 W N 1.537 122.705 121.300 -0.219 0.000 2.576 429 W HA 0.721 5.381 4.660 0.000 0.000 0.360 429 W C -1.062 175.252 176.519 -0.341 0.000 1.109 429 W CA -1.638 55.370 57.345 -0.561 0.000 1.237 429 W CB 1.328 30.388 29.460 -0.666 0.000 1.369 429 W HN 0.449 nan 8.180 nan 0.000 0.609 430 N N 0.971 119.571 118.700 -0.166 0.000 2.455 430 N HA 0.353 5.093 4.740 -0.000 0.000 0.285 430 N C -1.876 173.649 175.510 0.026 0.000 1.080 430 N CA -0.494 52.473 53.050 -0.139 0.000 0.932 430 N CB 1.772 40.148 38.487 -0.185 0.000 1.610 430 N HN 0.443 nan 8.380 nan 0.000 0.493 431 I N 2.381 123.024 120.570 0.122 0.000 2.371 431 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 431 I C 0.276 176.404 176.117 0.018 0.000 1.028 431 I CA -0.549 60.827 61.300 0.127 0.000 1.345 431 I CB 0.763 38.879 38.000 0.193 0.000 1.407 431 I HN 0.356 nan 8.210 nan 0.000 0.501 432 E N 5.734 125.929 120.200 -0.008 0.000 2.338 432 E HA 0.058 4.408 4.350 -0.000 0.000 0.272 432 E C 0.181 176.736 176.600 -0.074 0.000 1.029 432 E CA 0.056 56.416 56.400 -0.068 0.000 0.872 432 E CB 1.456 31.101 29.700 -0.090 0.000 1.015 432 E HN 0.504 nan 8.360 nan 0.000 0.417 433 E N 1.504 121.643 120.200 -0.101 0.000 2.290 433 E HA -0.010 4.339 4.350 -0.000 0.000 0.197 433 E C 0.955 177.483 176.600 -0.121 0.000 0.948 433 E CA 0.123 56.471 56.400 -0.086 0.000 0.895 433 E CB 0.364 30.024 29.700 -0.066 0.000 0.865 433 E HN 0.395 nan 8.360 nan 0.000 0.486 434 E N -0.382 119.693 120.200 -0.210 0.000 2.463 434 E HA -0.104 4.246 4.350 -0.000 0.000 0.201 434 E C 0.938 177.280 176.600 -0.429 0.000 1.045 434 E CA 0.843 57.052 56.400 -0.319 0.000 0.872 434 E CB 0.195 29.607 29.700 -0.480 0.000 0.797 434 E HN 0.420 nan 8.360 nan 0.000 0.538 435 G N 0.582 109.191 108.800 -0.318 0.000 2.234 435 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 435 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 435 G C 0.016 174.769 174.900 -0.245 0.000 0.997 435 G CA 0.512 45.453 45.100 -0.265 0.000 0.623 435 G HN 0.337 nan 8.290 nan 0.000 0.514 436 Y N -1.669 118.460 120.300 -0.284 0.000 2.638 436 Y HA 0.877 5.427 4.550 -0.000 0.000 0.335 436 Y C -0.668 175.178 175.900 -0.090 0.000 1.155 436 Y CA -1.229 56.771 58.100 -0.167 0.000 1.046 436 Y CB 1.140 39.471 38.460 -0.214 0.000 1.303 436 Y HN 0.454 nan 8.280 nan 0.000 0.460 437 Q N 1.350 121.239 119.800 0.148 0.000 2.633 437 Q HA 0.858 5.198 4.340 -0.000 0.000 0.289 437 Q C -2.111 173.970 176.000 0.134 0.000 0.940 437 Q CA -0.143 55.713 55.803 0.088 0.000 0.785 437 Q CB 2.480 31.227 28.738 0.016 0.000 1.467 437 Q HN 1.401 nan 8.270 nan 0.000 0.401 438 A N 0.776 123.656 122.820 0.100 0.000 2.594 438 A HA 0.849 5.169 4.320 -0.000 0.000 0.295 438 A C -1.393 176.225 177.584 0.057 0.000 1.071 438 A CA -0.013 52.077 52.037 0.087 0.000 0.685 438 A CB 1.294 20.351 19.000 0.095 0.000 1.285 438 A HN 1.257 nan 8.150 nan 0.000 0.405 439 V N -1.207 118.739 119.914 0.053 0.000 2.962 439 V HA 1.039 5.159 4.120 -0.000 0.000 0.313 439 V C 0.309 176.422 176.094 0.031 0.000 1.099 439 V CA -0.032 62.290 62.300 0.037 0.000 0.971 439 V CB 0.889 32.736 31.823 0.040 0.000 1.028 439 V HN 2.896 nan 8.190 nan 0.000 0.430 440 G N 2.095 110.906 108.800 0.019 0.000 2.462 440 G HA2 0.132 4.092 3.960 -0.000 0.000 0.685 440 G HA3 0.132 4.092 3.960 -0.000 0.000 0.685 440 G C 0.508 175.420 174.900 0.021 0.000 1.295 440 G CA 0.319 45.430 45.100 0.019 0.000 0.941 440 G HN 2.261 nan 8.290 nan 0.000 0.554 441 S N -1.263 114.455 115.700 0.030 0.000 2.469 441 S HA 0.201 4.671 4.470 -0.000 0.000 0.238 441 S C 1.943 176.594 174.600 0.085 0.000 0.998 441 S CA 1.890 60.115 58.200 0.043 0.000 0.957 441 S CB 0.050 63.278 63.200 0.047 0.000 0.764 441 S HN 2.191 nan 8.310 nan 0.000 0.514 442 G N 0.839 109.704 108.800 0.108 0.000 3.453 442 G HA2 0.280 4.240 3.960 -0.000 0.000 0.263 442 G HA3 0.280 4.240 3.960 -0.000 0.000 0.263 442 G C 1.164 176.146 174.900 0.137 0.000 1.060 442 G CA 0.310 45.542 45.100 0.220 0.000 0.793 442 G HN 0.604 nan 8.290 nan 0.000 0.532 443 S N 0.624 116.347 115.700 0.039 0.000 2.383 443 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 443 S C 2.160 176.741 174.600 -0.031 0.000 1.030 443 S CA 0.761 58.972 58.200 0.018 0.000 1.002 443 S CB -0.233 62.971 63.200 0.007 0.000 0.829 443 S HN 0.085 nan 8.310 nan 0.000 0.467 444 L N 0.567 121.686 121.223 -0.174 0.000 2.056 444 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 444 L C 2.311 179.045 176.870 -0.227 0.000 1.078 444 L CA 1.269 55.949 54.840 -0.266 0.000 0.749 444 L CB -1.594 40.186 42.059 -0.465 0.000 0.901 444 L HN 0.259 nan 8.230 nan 0.000 0.433 445 F N -0.419 119.541 119.950 0.016 0.000 2.186 445 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 445 F C 2.450 178.257 175.800 0.011 0.000 1.090 445 F CA 0.943 58.949 58.000 0.010 0.000 1.307 445 F CB -1.285 37.715 39.000 0.000 0.000 1.019 445 F HN 0.057 nan 8.300 nan 0.000 0.489 446 A N -0.096 122.836 122.820 0.187 0.000 1.897 446 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 446 A C 2.205 179.822 177.584 0.054 0.000 1.181 446 A CA 1.414 53.517 52.037 0.112 0.000 0.620 446 A CB -0.580 18.482 19.000 0.103 0.000 0.821 446 A HN 0.288 nan 8.150 nan 0.000 0.443 447 K N -0.037 120.406 120.400 0.071 0.000 2.148 447 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 447 K C 2.161 178.794 176.600 0.056 0.000 1.050 447 K CA 1.437 57.793 56.287 0.115 0.000 0.942 447 K CB -0.073 32.530 32.500 0.172 0.000 0.724 447 K HN 0.419 nan 8.250 nan 0.000 0.446 448 S N -0.085 115.644 115.700 0.049 0.000 2.436 448 S HA -0.065 4.404 4.470 -0.000 0.000 0.228 448 S C 1.897 176.510 174.600 0.020 0.000 1.014 448 S CA 0.752 58.980 58.200 0.046 0.000 0.950 448 S CB 0.027 63.265 63.200 0.063 0.000 0.784 448 S HN 0.233 nan 8.310 nan 0.000 0.504 449 S N 1.442 117.153 115.700 0.019 0.000 2.355 449 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 449 S C 1.892 176.445 174.600 -0.079 0.000 1.031 449 S CA 0.942 59.144 58.200 0.004 0.000 0.993 449 S CB -0.274 62.950 63.200 0.040 0.000 0.859 449 S HN 0.422 nan 8.310 nan 0.000 0.453 450 M N 0.851 120.327 119.600 -0.207 0.000 2.213 450 M HA -0.092 4.387 4.480 -0.000 0.000 0.263 450 M C 2.289 178.279 176.300 -0.518 0.000 1.062 450 M CA 1.322 56.347 55.300 -0.458 0.000 1.105 450 M CB -0.290 31.796 32.600 -0.858 0.000 1.385 450 M HN 0.267 nan 8.290 nan 0.000 0.417 451 K N 0.422 120.604 120.400 -0.363 0.000 2.057 451 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 451 K C 1.881 178.491 176.600 0.017 0.000 1.049 451 K CA 1.184 57.435 56.287 -0.060 0.000 0.931 451 K CB 0.168 32.719 32.500 0.085 0.000 0.714 451 K HN 0.126 nan 8.250 nan 0.000 0.440 452 K N 0.480 120.877 120.400 -0.004 0.000 2.103 452 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 452 K C 1.964 178.577 176.600 0.023 0.000 1.052 452 K CA 0.933 57.233 56.287 0.021 0.000 0.945 452 K CB 0.023 32.534 32.500 0.019 0.000 0.722 452 K HN 0.266 nan 8.250 nan 0.000 0.443 453 L N -0.496 120.728 121.223 0.001 0.000 2.567 453 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 453 L C 1.946 178.849 176.870 0.056 0.000 1.119 453 L CA -0.023 54.825 54.840 0.014 0.000 0.871 453 L CB -0.275 41.782 42.059 -0.003 0.000 1.036 453 L HN -0.006 nan 8.230 nan 0.000 0.459 454 Y N 1.648 121.909 120.300 -0.064 0.000 2.333 454 Y HA -0.265 4.285 4.550 -0.000 0.000 0.290 454 Y C 2.804 178.726 175.900 0.036 0.000 1.144 454 Y CA 1.206 59.303 58.100 -0.005 0.000 1.228 454 Y CB -0.138 38.357 38.460 0.058 0.000 0.985 454 Y HN 0.284 nan 8.280 nan 0.000 0.542 455 S N -0.546 115.154 115.700 -0.000 0.000 2.399 455 S HA -0.257 4.213 4.470 -0.000 0.000 0.231 455 S C 1.651 176.191 174.600 -0.100 0.000 1.022 455 S CA 1.393 59.559 58.200 -0.057 0.000 0.983 455 S CB -0.606 62.597 63.200 0.006 0.000 0.803 455 S HN 0.647 nan 8.310 nan 0.000 0.480 456 Q N 0.832 120.586 119.800 -0.077 0.000 2.436 456 Q HA 0.116 4.456 4.340 -0.000 0.000 0.209 456 Q C -0.024 175.917 176.000 -0.098 0.000 0.965 456 Q CA 0.447 56.208 55.803 -0.069 0.000 0.910 456 Q CB -0.354 28.358 28.738 -0.042 0.000 0.980 456 Q HN 0.415 nan 8.270 nan 0.000 0.491 457 V N 2.588 122.401 119.914 -0.169 0.000 2.387 457 V HA 0.006 4.126 4.120 -0.000 0.000 0.260 457 V C 1.185 177.196 176.094 -0.139 0.000 1.054 457 V CA 0.789 62.993 62.300 -0.160 0.000 0.967 457 V CB 0.672 32.361 31.823 -0.223 0.000 1.036 457 V HN 0.379 nan 8.190 nan 0.000 0.481 458 T N -0.461 114.050 114.554 -0.071 0.000 2.955 458 T HA 0.207 4.556 4.350 -0.000 0.000 0.251 458 T C 0.232 174.940 174.700 0.013 0.000 1.002 458 T CA 0.247 62.328 62.100 -0.032 0.000 0.970 458 T CB 0.419 69.267 68.868 -0.033 0.000 1.091 458 T HN 0.660 nan 8.240 nan 0.000 0.495 459 D N -0.334 120.048 120.400 -0.030 0.000 2.636 459 D HA 0.509 5.149 4.640 -0.000 0.000 0.275 459 D C 1.412 177.505 176.300 -0.344 0.000 1.130 459 D CA -0.331 53.629 54.000 -0.066 0.000 1.031 459 D CB 0.674 41.430 40.800 -0.074 0.000 1.451 459 D HN 0.001 nan 8.370 nan 0.000 0.505 460 G N -0.684 107.718 108.800 -0.664 0.000 2.422 460 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 460 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 460 G C 0.968 175.540 174.900 -0.546 0.000 1.146 460 G CA 0.717 45.089 45.100 -1.214 0.000 0.769 460 G HN 0.549 nan 8.290 nan 0.000 0.547 461 D N 0.565 120.782 120.400 -0.305 0.000 2.144 461 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 461 D C 2.956 179.168 176.300 -0.147 0.000 0.978 461 D CA 1.476 55.366 54.000 -0.184 0.000 0.833 461 D CB 0.030 40.755 40.800 -0.126 0.000 0.961 461 D HN 0.445 nan 8.370 nan 0.000 0.470 462 S N -0.370 115.245 115.700 -0.142 0.000 2.406 462 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 462 S C 2.216 176.769 174.600 -0.079 0.000 1.020 462 S CA 1.082 59.224 58.200 -0.096 0.000 0.965 462 S CB -0.563 62.588 63.200 -0.082 0.000 0.798 462 S HN 0.201 nan 8.310 nan 0.000 0.488 463 G N 2.051 110.786 108.800 -0.108 0.000 2.402 463 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 463 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 463 G C 1.376 176.274 174.900 -0.003 0.000 1.162 463 G CA 0.931 46.019 45.100 -0.020 0.000 0.777 463 G HN 0.489 nan 8.290 nan 0.000 0.539 464 L N 0.471 121.653 121.223 -0.067 0.000 2.141 464 L HA 0.158 4.498 4.340 -0.000 0.000 0.209 464 L C 2.551 179.411 176.870 -0.016 0.000 1.094 464 L CA 1.811 56.633 54.840 -0.030 0.000 0.763 464 L CB -0.426 41.593 42.059 -0.065 0.000 0.908 464 L HN 0.207 nan 8.230 nan 0.000 0.437 465 R N -0.839 119.641 120.500 -0.034 0.000 2.066 465 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 465 R C 2.032 178.328 176.300 -0.005 0.000 1.131 465 R CA 1.784 57.867 56.100 -0.028 0.000 0.955 465 R CB -0.287 29.986 30.300 -0.045 0.000 0.851 465 R HN 0.364 nan 8.270 nan 0.000 0.432 466 V N 1.363 121.281 119.914 0.005 0.000 2.407 466 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 466 V C 2.529 178.647 176.094 0.041 0.000 1.055 466 V CA 1.846 64.160 62.300 0.023 0.000 1.049 466 V CB -0.752 31.095 31.823 0.041 0.000 0.662 466 V HN 0.509 nan 8.190 nan 0.000 0.455 467 A N -0.223 122.630 122.820 0.056 0.000 1.972 467 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 467 A C 2.346 179.972 177.584 0.070 0.000 1.169 467 A CA 2.025 54.104 52.037 0.071 0.000 0.635 467 A CB -0.520 18.530 19.000 0.084 0.000 0.810 467 A HN 0.374 nan 8.150 nan 0.000 0.446 468 V N -0.423 119.526 119.914 0.059 0.000 2.488 468 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 468 V C 2.392 178.549 176.094 0.105 0.000 1.046 468 V CA 1.969 64.315 62.300 0.078 0.000 1.053 468 V CB -0.576 31.279 31.823 0.053 0.000 0.679 468 V HN 0.738 nan 8.190 nan 0.000 0.458 469 E N 0.382 120.625 120.200 0.072 0.000 2.150 469 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 469 E C 2.233 178.912 176.600 0.132 0.000 0.985 469 E CA 1.077 57.533 56.400 0.093 0.000 0.814 469 E CB -0.144 29.574 29.700 0.029 0.000 0.752 469 E HN 0.570 nan 8.360 nan 0.000 0.466 470 A N 0.663 123.536 122.820 0.089 0.000 1.902 470 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 470 A C 2.010 179.656 177.584 0.103 0.000 1.181 470 A CA 0.930 53.014 52.037 0.079 0.000 0.623 470 A CB -0.417 18.612 19.000 0.047 0.000 0.818 470 A HN 0.290 nan 8.150 nan 0.000 0.443 471 L N -2.054 119.236 121.223 0.111 0.000 2.217 471 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 471 L C 2.196 179.127 176.870 0.102 0.000 1.107 471 L CA 1.462 56.363 54.840 0.101 0.000 0.783 471 L CB -1.075 41.044 42.059 0.100 0.000 0.919 471 L HN 0.592 nan 8.230 nan 0.000 0.442 472 Y N 0.149 120.466 120.300 0.028 0.000 2.220 472 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 472 Y C 2.330 178.230 175.900 -0.001 0.000 1.129 472 Y CA 1.673 59.782 58.100 0.016 0.000 1.161 472 Y CB 0.012 38.483 38.460 0.018 0.000 0.997 472 Y HN 0.216 nan 8.280 nan 0.000 0.522 473 D N -0.071 120.396 120.400 0.112 0.000 2.144 473 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 473 D C 2.220 178.493 176.300 -0.045 0.000 0.978 473 D CA 1.275 55.295 54.000 0.032 0.000 0.833 473 D CB -0.342 40.517 40.800 0.099 0.000 0.961 473 D HN 0.479 nan 8.370 nan 0.000 0.470 474 A N 1.152 123.986 122.820 0.023 0.000 1.877 474 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 474 A C 2.311 179.855 177.584 -0.067 0.000 1.186 474 A CA 2.136 54.211 52.037 0.064 0.000 0.620 474 A CB -0.623 18.440 19.000 0.105 0.000 0.822 474 A HN 0.234 nan 8.150 nan 0.000 0.443 475 A N -0.658 122.087 122.820 -0.125 0.000 2.015 475 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 475 A C 1.795 179.216 177.584 -0.272 0.000 1.163 475 A CA 1.896 53.823 52.037 -0.184 0.000 0.646 475 A CB -0.500 18.382 19.000 -0.196 0.000 0.806 475 A HN 0.480 nan 8.150 nan 0.000 0.448 476 D N -0.168 120.022 120.400 -0.350 0.000 2.149 476 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 476 D C 0.897 176.996 176.300 -0.335 0.000 0.972 476 D CA 1.246 55.038 54.000 -0.346 0.000 0.835 476 D CB -0.013 40.592 40.800 -0.325 0.000 0.966 476 D HN 0.387 nan 8.370 nan 0.000 0.476 477 D N -0.803 119.307 120.400 -0.483 0.000 2.417 477 D HA 0.040 4.680 4.640 -0.000 0.000 0.207 477 D C -0.364 175.556 176.300 -0.632 0.000 1.075 477 D CA 0.109 53.655 54.000 -0.758 0.000 0.851 477 D CB 0.614 40.498 40.800 -1.527 0.000 0.976 477 D HN 0.183 nan 8.370 nan 0.000 0.505 478 D N -0.092 120.107 120.400 -0.334 0.000 2.549 478 D HA 0.067 4.706 4.640 -0.000 0.000 0.251 478 D C 1.128 177.390 176.300 -0.064 0.000 1.153 478 D CA -0.462 53.492 54.000 -0.076 0.000 0.861 478 D CB 1.517 42.389 40.800 0.121 0.000 1.207 478 D HN -0.198 nan 8.370 nan 0.000 0.543 479 S N 2.469 118.140 115.700 -0.047 0.000 2.474 479 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 479 S C 1.721 176.306 174.600 -0.026 0.000 0.997 479 S CA 0.642 58.815 58.200 -0.045 0.000 0.949 479 S CB -0.078 63.101 63.200 -0.036 0.000 0.766 479 S HN 0.442 nan 8.310 nan 0.000 0.517 480 A N 0.635 123.453 122.820 -0.004 0.000 2.218 480 A HA 0.337 4.657 4.320 -0.000 0.000 0.209 480 A C 0.920 178.505 177.584 0.002 0.000 1.168 480 A CA 0.264 52.303 52.037 0.004 0.000 0.804 480 A CB -0.216 18.795 19.000 0.018 0.000 0.834 480 A HN 0.447 nan 8.150 nan 0.000 0.482 481 T N 0.274 114.824 114.554 -0.007 0.000 2.797 481 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 481 T C 0.232 174.909 174.700 -0.039 0.000 0.991 481 T CA -0.019 62.075 62.100 -0.010 0.000 0.979 481 T CB 1.581 70.454 68.868 0.008 0.000 0.943 481 T HN 0.304 nan 8.240 nan 0.000 0.444 482 G N 1.377 110.156 108.800 -0.034 0.000 2.338 482 G HA2 0.567 4.527 3.960 -0.000 0.000 0.298 482 G HA3 0.567 4.527 3.960 -0.000 0.000 0.298 482 G C 0.356 175.221 174.900 -0.060 0.000 1.140 482 G CA -0.614 44.455 45.100 -0.052 0.000 0.860 482 G HN 0.868 nan 8.290 nan 0.000 0.470 483 G N 1.696 110.442 108.800 -0.091 0.000 2.547 483 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 483 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 483 G C -2.111 172.758 174.900 -0.051 0.000 1.211 483 G CA -1.096 43.951 45.100 -0.089 0.000 0.950 483 G HN 0.573 nan 8.290 nan 0.000 0.504 484 P HA 0.103 nan 4.420 nan 0.000 0.267 484 P C -1.049 176.132 177.300 -0.198 0.000 1.209 484 P CA -0.060 62.992 63.100 -0.080 0.000 0.763 484 P CB 1.218 33.035 31.700 0.195 0.000 0.816 485 D N 3.704 123.869 120.400 -0.392 0.000 2.441 485 D HA 0.090 4.729 4.640 -0.000 0.000 0.221 485 D C 0.915 176.991 176.300 -0.374 0.000 1.156 485 D CA -0.429 53.393 54.000 -0.295 0.000 0.896 485 D CB 0.409 41.066 40.800 -0.239 0.000 1.028 485 D HN 0.010 nan 8.370 nan 0.000 0.509 486 L N 3.808 124.923 121.223 -0.179 0.000 2.291 486 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 486 L C 2.291 179.147 176.870 -0.022 0.000 1.120 486 L CA 0.662 55.474 54.840 -0.046 0.000 0.799 486 L CB -0.302 41.793 42.059 0.060 0.000 0.925 486 L HN 0.333 nan 8.230 nan 0.000 0.446 487 V N -0.747 119.138 119.914 -0.049 0.000 2.323 487 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 487 V C 2.385 178.460 176.094 -0.032 0.000 1.041 487 V CA 1.527 63.810 62.300 -0.027 0.000 1.025 487 V CB -0.406 31.400 31.823 -0.029 0.000 0.656 487 V HN 0.382 nan 8.190 nan 0.000 0.451 488 R N -0.212 120.248 120.500 -0.067 0.000 2.280 488 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 488 R C 1.502 177.770 176.300 -0.054 0.000 0.935 488 R CA 0.654 56.721 56.100 -0.055 0.000 1.033 488 R CB 0.255 30.515 30.300 -0.067 0.000 0.964 488 R HN 0.585 nan 8.270 nan 0.000 0.489 489 G N 1.917 110.660 108.800 -0.095 0.000 2.198 489 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 489 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 489 G C -0.002 174.827 174.900 -0.119 0.000 1.042 489 G CA -0.097 45.000 45.100 -0.005 0.000 0.791 489 G HN 0.229 nan 8.290 nan 0.000 0.502 490 I N -0.186 120.135 120.570 -0.416 0.000 2.336 490 I HA 0.688 4.858 4.170 -0.000 0.000 0.292 490 I C 0.077 175.800 176.117 -0.657 0.000 0.991 490 I CA -0.853 60.256 61.300 -0.319 0.000 1.227 490 I CB 0.917 38.814 38.000 -0.171 0.000 1.366 490 I HN -0.026 nan 8.210 nan 0.000 0.466 491 F N 5.539 125.496 119.950 0.012 0.000 2.620 491 F HA 0.570 5.097 4.527 -0.000 0.000 0.320 491 F C -2.307 173.500 175.800 0.012 0.000 1.069 491 F CA -2.490 55.520 58.000 0.017 0.000 0.953 491 F CB 1.082 40.091 39.000 0.015 0.000 1.322 491 F HN 0.188 nan 8.300 nan 0.000 0.479 492 P HA 0.132 nan 4.420 nan 0.000 0.269 492 P C -0.546 176.813 177.300 0.098 0.000 1.215 492 P CA -0.144 63.025 63.100 0.114 0.000 0.780 492 P CB 0.468 32.236 31.700 0.113 0.000 0.898 493 T N -0.643 113.938 114.554 0.044 0.000 2.918 493 T HA 0.787 5.137 4.350 -0.000 0.000 0.283 493 T C -0.421 174.288 174.700 0.014 0.000 1.001 493 T CA -0.709 61.401 62.100 0.017 0.000 1.041 493 T CB 1.271 70.115 68.868 -0.039 0.000 1.028 493 T HN 0.445 nan 8.240 nan 0.000 0.511 494 A N 0.983 123.810 122.820 0.011 0.000 2.606 494 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 494 A C -1.249 176.350 177.584 0.024 0.000 1.082 494 A CA -0.822 51.229 52.037 0.024 0.000 0.685 494 A CB 1.776 20.797 19.000 0.034 0.000 1.284 494 A HN 0.918 nan 8.150 nan 0.000 0.408 495 V N 1.603 121.545 119.914 0.046 0.000 2.709 495 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 495 V C -0.791 175.356 176.094 0.087 0.000 1.062 495 V CA -0.354 61.980 62.300 0.057 0.000 0.901 495 V CB 1.829 33.690 31.823 0.064 0.000 1.003 495 V HN 0.833 nan 8.190 nan 0.000 0.425 496 I N 5.258 125.880 120.570 0.086 0.000 2.465 496 I HA 0.633 4.803 4.170 -0.000 0.000 0.291 496 I C -1.226 174.962 176.117 0.119 0.000 1.014 496 I CA -0.572 60.810 61.300 0.137 0.000 1.093 496 I CB 1.373 39.443 38.000 0.116 0.000 1.267 496 I HN 0.566 nan 8.210 nan 0.000 0.431 497 I N 7.057 127.717 120.570 0.151 0.000 2.466 497 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 497 I C -1.201 174.934 176.117 0.029 0.000 1.026 497 I CA -0.512 60.840 61.300 0.087 0.000 1.078 497 I CB 1.669 39.755 38.000 0.143 0.000 1.249 497 I HN 0.536 nan 8.210 nan 0.000 0.429 498 D N 4.662 124.975 120.400 -0.145 0.000 2.837 498 D HA 0.439 5.079 4.640 -0.000 0.000 0.294 498 D C 0.771 176.556 176.300 -0.859 0.000 1.158 498 D CA -0.609 53.113 54.000 -0.463 0.000 1.073 498 D CB 0.822 41.532 40.800 -0.151 0.000 1.419 498 D HN 0.362 nan 8.370 nan 0.000 0.584 499 A N -0.663 121.607 122.820 -0.916 0.000 2.131 499 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 499 A C 1.121 178.667 177.584 -0.063 0.000 1.158 499 A CA 1.449 53.173 52.037 -0.520 0.000 0.665 499 A CB -0.689 18.190 19.000 -0.202 0.000 0.795 499 A HN 0.499 nan 8.150 nan 0.000 0.460 500 D N -0.809 119.528 120.400 -0.104 0.000 2.339 500 D HA 0.348 4.988 4.640 -0.000 0.000 0.217 500 D C 1.078 177.288 176.300 -0.149 0.000 1.050 500 D CA 1.219 55.184 54.000 -0.059 0.000 0.856 500 D CB 0.267 41.036 40.800 -0.053 0.000 0.922 500 D HN 0.587 nan 8.370 nan 0.000 0.518 501 G N 0.586 109.228 108.800 -0.263 0.000 2.592 501 G HA2 0.086 4.046 3.960 -0.000 0.000 0.684 501 G HA3 0.086 4.046 3.960 -0.000 0.000 0.684 501 G C -0.612 174.125 174.900 -0.272 0.000 1.291 501 G CA -0.503 44.267 45.100 -0.549 0.000 0.891 501 G HN 0.326 nan 8.290 nan 0.000 0.544 502 A N -0.828 121.841 122.820 -0.251 0.000 2.366 502 A HA 0.737 5.057 4.320 -0.000 0.000 0.272 502 A C 0.218 177.767 177.584 -0.059 0.000 1.135 502 A CA 0.161 52.146 52.037 -0.087 0.000 0.804 502 A CB 1.017 19.993 19.000 -0.039 0.000 1.064 502 A HN 1.904 nan 8.150 nan 0.000 0.499 503 V N 3.110 123.014 119.914 -0.017 0.000 2.709 503 V HA 0.261 4.381 4.120 -0.000 0.000 0.308 503 V C -0.642 175.459 176.094 0.011 0.000 1.062 503 V CA -0.943 61.352 62.300 -0.009 0.000 0.901 503 V CB 2.108 33.924 31.823 -0.012 0.000 1.003 503 V HN 0.916 nan 8.190 nan 0.000 0.425 504 D N 2.491 122.898 120.400 0.011 0.000 2.348 504 D HA 0.247 4.887 4.640 -0.000 0.000 0.253 504 D C -0.168 176.136 176.300 0.007 0.000 1.161 504 D CA 0.100 54.108 54.000 0.014 0.000 0.876 504 D CB 2.082 42.891 40.800 0.016 0.000 1.160 504 D HN 0.231 nan 8.370 nan 0.000 0.459 505 V N 5.796 125.714 119.914 0.007 0.000 2.572 505 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 505 V C -1.607 174.483 176.094 -0.008 0.000 1.039 505 V CA -1.121 61.177 62.300 -0.003 0.000 1.055 505 V CB 0.763 32.584 31.823 -0.002 0.000 0.969 505 V HN 0.438 nan 8.190 nan 0.000 0.482 506 P HA 0.097 nan 4.420 nan 0.000 0.271 506 P C 0.695 177.975 177.300 -0.034 0.000 1.216 506 P CA -0.128 62.960 63.100 -0.020 0.000 0.771 506 P CB 0.985 32.670 31.700 -0.026 0.000 0.864 507 E N 2.369 122.558 120.200 -0.018 0.000 2.208 507 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 507 E C 1.695 178.215 176.600 -0.134 0.000 1.014 507 E CA 2.084 58.468 56.400 -0.026 0.000 0.819 507 E CB -0.062 29.661 29.700 0.038 0.000 0.735 507 E HN 0.563 nan 8.360 nan 0.000 0.469 508 S N -0.105 115.528 115.700 -0.113 0.000 2.399 508 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 508 S C 1.996 176.489 174.600 -0.178 0.000 1.022 508 S CA 0.842 58.950 58.200 -0.154 0.000 0.983 508 S CB -0.200 62.944 63.200 -0.092 0.000 0.803 508 S HN 0.227 nan 8.310 nan 0.000 0.480 509 R N 0.489 120.909 120.500 -0.135 0.000 2.090 509 R HA 0.204 4.544 4.340 -0.000 0.000 0.228 509 R C 2.218 178.430 176.300 -0.146 0.000 1.110 509 R CA 1.374 57.402 56.100 -0.119 0.000 0.973 509 R CB -0.346 29.905 30.300 -0.082 0.000 0.869 509 R HN 0.493 nan 8.270 nan 0.000 0.440 510 I N 0.222 120.696 120.570 -0.160 0.000 2.353 510 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 510 I C 2.449 178.379 176.117 -0.311 0.000 1.119 510 I CA 1.037 62.246 61.300 -0.150 0.000 1.417 510 I CB -0.225 37.740 38.000 -0.059 0.000 1.078 510 I HN 0.171 nan 8.210 nan 0.000 0.421 511 A N 0.367 122.805 122.820 -0.637 0.000 1.933 511 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 511 A C 2.189 179.494 177.584 -0.466 0.000 1.175 511 A CA 1.610 52.983 52.037 -1.107 0.000 0.628 511 A CB -0.482 17.740 19.000 -1.296 0.000 0.814 511 A HN 0.412 nan 8.150 nan 0.000 0.444 512 E N -0.118 119.907 120.200 -0.292 0.000 2.028 512 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 512 E C 1.976 178.499 176.600 -0.128 0.000 0.988 512 E CA 1.220 57.520 56.400 -0.167 0.000 0.799 512 E CB -0.279 29.343 29.700 -0.130 0.000 0.755 512 E HN 0.617 nan 8.360 nan 0.000 0.447 513 L N 0.546 121.695 121.223 -0.123 0.000 2.012 513 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 513 L C 2.613 179.436 176.870 -0.079 0.000 1.073 513 L CA 1.115 55.901 54.840 -0.090 0.000 0.748 513 L CB -0.596 41.420 42.059 -0.072 0.000 0.891 513 L HN 0.174 nan 8.230 nan 0.000 0.431 514 A N 0.066 122.854 122.820 -0.052 0.000 1.908 514 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 514 A C 2.387 179.965 177.584 -0.011 0.000 1.181 514 A CA 1.528 53.579 52.037 0.024 0.000 0.627 514 A CB -0.490 18.652 19.000 0.237 0.000 0.818 514 A HN 0.336 nan 8.150 nan 0.000 0.445 515 R N -0.832 119.661 120.500 -0.012 0.000 2.189 515 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 515 R C 2.266 178.536 176.300 -0.051 0.000 1.074 515 R CA 0.888 56.983 56.100 -0.008 0.000 0.991 515 R CB -0.272 30.025 30.300 -0.005 0.000 0.883 515 R HN 0.529 nan 8.270 nan 0.000 0.457 516 A N 0.726 123.501 122.820 -0.075 0.000 1.975 516 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 516 A C 1.991 179.506 177.584 -0.115 0.000 1.170 516 A CA 0.715 52.703 52.037 -0.082 0.000 0.656 516 A CB -0.105 18.848 19.000 -0.077 0.000 0.821 516 A HN 0.123 nan 8.150 nan 0.000 0.449 517 I N -0.388 120.078 120.570 -0.174 0.000 2.353 517 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 517 I C 2.128 178.048 176.117 -0.329 0.000 1.119 517 I CA 0.947 62.078 61.300 -0.283 0.000 1.417 517 I CB -0.148 37.596 38.000 -0.427 0.000 1.078 517 I HN 0.261 nan 8.210 nan 0.000 0.421 518 I N 0.334 120.737 120.570 -0.278 0.000 2.315 518 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 518 I C 2.201 178.272 176.117 -0.076 0.000 1.117 518 I CA 1.238 62.440 61.300 -0.163 0.000 1.404 518 I CB -0.133 37.841 38.000 -0.044 0.000 1.071 518 I HN 0.138 nan 8.210 nan 0.000 0.419 519 E N -0.106 120.054 120.200 -0.067 0.000 2.371 519 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 519 E C 2.146 178.720 176.600 -0.044 0.000 1.012 519 E CA 0.495 56.871 56.400 -0.041 0.000 0.860 519 E CB 0.072 29.752 29.700 -0.033 0.000 0.811 519 E HN 0.212 nan 8.360 nan 0.000 0.502 520 S N -0.582 115.079 115.700 -0.065 0.000 2.478 520 S HA 0.058 4.528 4.470 -0.000 0.000 0.222 520 S C 1.464 176.037 174.600 -0.044 0.000 1.008 520 S CA 0.245 58.411 58.200 -0.056 0.000 0.928 520 S CB 0.124 63.280 63.200 -0.073 0.000 0.781 520 S HN 0.096 nan 8.310 nan 0.000 0.518 521 R N 1.223 121.695 120.500 -0.047 0.000 2.468 521 R HA 0.269 4.609 4.340 -0.000 0.000 0.280 521 R C 0.253 176.555 176.300 0.004 0.000 0.963 521 R CA 0.145 56.237 56.100 -0.014 0.000 1.083 521 R CB 0.785 31.087 30.300 0.003 0.000 1.200 521 R HN 0.474 nan 8.270 nan 0.000 0.541 522 S N 0.000 115.698 115.700 -0.003 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 63.204 63.200 0.007 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517