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_T 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 0.000 174.724 174.700 0.041 0.000 1.109 302 T CA 0.000 62.125 62.100 0.042 0.000 1.349 302 T CB 0.000 68.904 68.868 0.061 0.000 0.612 303 I N 2.630 123.227 120.570 0.045 0.000 2.545 303 I HA 0.736 4.907 4.170 0.001 0.000 0.292 303 I C -0.279 175.879 176.117 0.067 0.000 1.040 303 I CA -0.941 60.389 61.300 0.050 0.000 1.068 303 I CB 2.050 40.075 38.000 0.043 0.000 1.251 303 I HN 0.575 nan 8.210 nan 0.000 0.424 304 V N 2.508 122.468 119.914 0.078 0.000 3.001 304 V HA 1.056 5.176 4.120 0.001 0.000 0.314 304 V C -0.676 175.483 176.094 0.108 0.000 1.099 304 V CA -0.730 61.628 62.300 0.096 0.000 0.989 304 V CB 1.770 33.651 31.823 0.096 0.000 1.040 304 V HN 0.891 nan 8.190 nan 0.000 0.434 305 A N 3.382 126.279 122.820 0.128 0.000 2.517 305 A HA 0.923 5.243 4.320 0.001 0.000 0.297 305 A C -1.213 176.470 177.584 0.165 0.000 1.050 305 A CA -0.463 51.659 52.037 0.141 0.000 0.694 305 A CB 1.598 20.676 19.000 0.130 0.000 1.277 305 A HN 2.250 nan 8.150 nan 0.000 0.400 306 L N -1.172 120.169 121.223 0.197 0.000 2.424 306 L HA 0.795 5.136 4.340 0.001 0.000 0.258 306 L C -0.710 176.323 176.870 0.272 0.000 0.995 306 L CA -0.802 54.185 54.840 0.244 0.000 0.821 306 L CB 1.616 43.871 42.059 0.327 0.000 1.383 306 L HN 0.484 nan 8.230 nan 0.000 0.410 307 K N 1.332 121.901 120.400 0.281 0.000 2.172 307 K HA 0.598 4.919 4.320 0.001 0.000 0.276 307 K C -1.418 175.392 176.600 0.350 0.000 1.013 307 K CA -0.516 55.903 56.287 0.220 0.000 0.913 307 K CB 1.299 33.887 32.500 0.147 0.000 1.055 307 K HN 0.720 nan 8.250 nan 0.000 0.461 308 Y N -0.209 120.195 120.300 0.173 0.000 2.633 308 Y HA 0.563 5.114 4.550 0.001 0.000 0.339 308 Y C -2.900 173.054 175.900 0.089 0.000 1.045 308 Y CA -3.710 54.454 58.100 0.108 0.000 1.098 308 Y CB 0.396 38.904 38.460 0.079 0.000 1.296 308 Y HN 0.381 nan 8.280 nan 0.000 0.494 309 P HA 0.244 nan 4.420 nan 0.000 0.269 309 P C 0.506 177.874 177.300 0.113 0.000 1.252 309 P CA 1.891 65.067 63.100 0.126 0.000 0.780 309 P CB 0.619 32.397 31.700 0.131 0.000 0.829 310 G N 2.228 111.017 108.800 -0.018 0.000 2.176 310 G HA2 0.030 3.991 3.960 0.001 0.000 0.232 310 G HA3 0.030 3.991 3.960 0.001 0.000 0.232 310 G C 0.337 175.172 174.900 -0.109 0.000 0.986 310 G CA -0.323 44.797 45.100 0.033 0.000 0.643 310 G HN 0.927 nan 8.290 nan 0.000 0.522 311 G N -2.233 106.201 108.800 -0.611 0.000 2.435 311 G HA2 0.691 4.652 3.960 0.001 0.000 0.296 311 G HA3 0.691 4.652 3.960 0.001 0.000 0.296 311 G C -1.519 172.974 174.900 -0.679 0.000 1.240 311 G CA 0.409 45.114 45.100 -0.658 0.000 0.872 311 G HN 1.569 nan 8.290 nan 0.000 0.480 312 V N -1.167 118.569 119.914 -0.297 0.000 3.120 312 V HA 0.796 4.917 4.120 0.001 0.000 0.303 312 V C -1.366 174.880 176.094 0.252 0.000 1.238 312 V CA -0.493 61.827 62.300 0.032 0.000 1.008 312 V CB 1.905 33.772 31.823 0.073 0.000 1.064 312 V HN 1.539 nan 8.190 nan 0.000 0.434 313 V N 7.005 127.093 119.914 0.291 0.000 2.789 313 V HA 0.791 4.912 4.120 0.001 0.000 0.311 313 V C -0.821 175.381 176.094 0.179 0.000 1.073 313 V CA -0.485 61.964 62.300 0.248 0.000 0.921 313 V CB 1.936 33.909 31.823 0.250 0.000 1.009 313 V HN 1.043 nan 8.190 nan 0.000 0.426 314 M N 5.961 125.645 119.600 0.141 0.000 2.393 314 M HA 0.894 5.375 4.480 0.001 0.000 0.299 314 M C -1.105 175.248 176.300 0.088 0.000 1.103 314 M CA -0.355 55.016 55.300 0.117 0.000 0.910 314 M CB 1.947 34.616 32.600 0.116 0.000 1.659 314 M HN 0.966 nan 8.290 nan 0.000 0.445 315 A N 2.703 125.571 122.820 0.079 0.000 2.539 315 A HA 0.978 5.299 4.320 0.001 0.000 0.296 315 A C -0.943 176.671 177.584 0.051 0.000 1.073 315 A CA -0.426 51.647 52.037 0.060 0.000 0.700 315 A CB 1.943 20.984 19.000 0.068 0.000 1.296 315 A HN 0.985 nan 8.150 nan 0.000 0.405 316 G N 0.702 109.522 108.800 0.033 0.000 2.696 316 G HA2 0.567 4.528 3.960 0.001 0.000 0.295 316 G HA3 0.567 4.528 3.960 0.001 0.000 0.295 316 G C -1.006 173.908 174.900 0.024 0.000 1.398 316 G CA -0.206 44.910 45.100 0.025 0.000 0.920 316 G HN 0.923 nan 8.290 nan 0.000 0.492 317 D N -0.256 120.158 120.400 0.024 0.000 2.393 317 D HA 0.172 4.813 4.640 0.001 0.000 0.246 317 D C 0.126 176.429 176.300 0.005 0.000 1.275 317 D CA -0.435 53.576 54.000 0.019 0.000 0.979 317 D CB 1.272 42.081 40.800 0.015 0.000 1.101 317 D HN 0.261 nan 8.370 nan 0.000 0.505 318 R N -0.603 119.896 120.500 -0.002 0.000 2.508 318 R HA 0.141 4.481 4.340 0.001 0.000 0.300 318 R C 0.666 176.958 176.300 -0.012 0.000 0.970 318 R CA -0.443 55.651 56.100 -0.009 0.000 1.102 318 R CB -0.037 30.254 30.300 -0.015 0.000 1.246 318 R HN 0.473 nan 8.270 nan 0.000 0.539 319 R N 1.143 121.635 120.500 -0.013 0.000 2.490 319 R HA 0.235 4.576 4.340 0.001 0.000 0.278 319 R C -0.602 175.695 176.300 -0.006 0.000 1.069 319 R CA 0.143 56.235 56.100 -0.014 0.000 1.080 319 R CB 0.915 31.204 30.300 -0.019 0.000 1.030 319 R HN -0.062 nan 8.270 nan 0.000 0.491 320 S N 1.877 117.573 115.700 -0.006 0.000 2.557 320 S HA 0.443 4.914 4.470 0.001 0.000 0.291 320 S C -1.236 173.362 174.600 -0.004 0.000 1.116 320 S CA -0.582 57.617 58.200 -0.001 0.000 0.992 320 S CB 1.459 64.661 63.200 0.004 0.000 1.028 320 S HN 0.720 nan 8.310 nan 0.000 0.484 321 T N 2.087 116.640 114.554 -0.002 0.000 2.876 321 T HA 0.606 4.957 4.350 0.001 0.000 0.289 321 T C -0.877 173.822 174.700 -0.001 0.000 1.014 321 T CA -0.765 61.333 62.100 -0.003 0.000 0.986 321 T CB 1.635 70.501 68.868 -0.004 0.000 1.021 321 T HN 0.510 nan 8.240 nan 0.000 0.458 322 Q N 1.544 121.343 119.800 -0.002 0.000 2.425 322 Q HA 0.560 4.901 4.340 0.001 0.000 0.254 322 Q C 0.942 176.942 176.000 -0.001 0.000 1.032 322 Q CA 0.909 56.712 55.803 -0.001 0.000 0.798 322 Q CB 0.568 29.306 28.738 -0.000 0.000 1.210 322 Q HN 1.331 nan 8.270 nan 0.000 0.491 323 G N 3.027 111.827 108.800 -0.001 0.000 2.583 323 G HA2 -0.426 3.535 3.960 0.001 0.000 0.292 323 G HA3 -0.426 3.535 3.960 0.001 0.000 0.292 323 G C 0.796 175.694 174.900 -0.002 0.000 1.203 323 G CA 0.302 45.401 45.100 -0.001 0.000 0.987 323 G HN 0.606 nan 8.290 nan 0.000 0.554 324 N N 0.483 119.181 118.700 -0.003 0.000 2.188 324 N HA 0.021 4.761 4.740 0.001 0.000 0.184 324 N C 1.564 177.069 175.510 -0.008 0.000 1.018 324 N CA 1.085 54.132 53.050 -0.005 0.000 0.858 324 N CB -0.295 38.189 38.487 -0.006 0.000 0.989 324 N HN 0.606 nan 8.380 nan 0.000 0.426 325 M N 0.961 120.557 119.600 -0.007 0.000 2.249 325 M HA 0.083 4.564 4.480 0.001 0.000 0.340 325 M C 0.179 176.474 176.300 -0.009 0.000 1.166 325 M CA 0.421 55.716 55.300 -0.008 0.000 1.115 325 M CB 0.927 33.523 32.600 -0.006 0.000 1.606 325 M HN -0.099 nan 8.290 nan 0.000 0.448 326 I N 2.206 122.770 120.570 -0.011 0.000 2.325 326 I HA 0.065 4.236 4.170 0.001 0.000 0.291 326 I C 0.831 176.942 176.117 -0.010 0.000 1.019 326 I CA -0.023 61.270 61.300 -0.013 0.000 1.302 326 I CB 1.169 39.158 38.000 -0.018 0.000 1.401 326 I HN 0.853 nan 8.210 nan 0.000 0.485 327 S N 3.301 118.997 115.700 -0.007 0.000 2.505 327 S HA 0.314 4.785 4.470 0.001 0.000 0.216 327 S C 0.608 175.207 174.600 -0.003 0.000 1.018 327 S CA -0.257 57.941 58.200 -0.004 0.000 0.911 327 S CB 0.819 64.019 63.200 -0.001 0.000 0.818 327 S HN 0.708 nan 8.310 nan 0.000 0.497 328 G N 0.309 109.107 108.800 -0.005 0.000 2.746 328 G HA2 0.594 4.554 3.960 0.001 0.000 0.297 328 G HA3 0.594 4.554 3.960 0.001 0.000 0.297 328 G C -0.331 174.562 174.900 -0.011 0.000 1.426 328 G CA -0.885 44.213 45.100 -0.004 0.000 0.989 328 G HN 0.102 nan 8.290 nan 0.000 0.520 329 R N 0.034 120.525 120.500 -0.015 0.000 2.419 329 R HA 0.141 4.482 4.340 0.001 0.000 0.235 329 R C 0.392 176.676 176.300 -0.025 0.000 0.899 329 R CA 0.592 56.675 56.100 -0.027 0.000 1.048 329 R CB 0.836 31.114 30.300 -0.036 0.000 1.182 329 R HN 0.595 nan 8.270 nan 0.000 0.544 330 D N -0.282 120.112 120.400 -0.010 0.000 2.440 330 D HA 0.050 4.690 4.640 0.001 0.000 0.216 330 D C 0.119 176.425 176.300 0.011 0.000 1.150 330 D CA -0.226 53.774 54.000 -0.000 0.000 0.832 330 D CB 0.290 41.094 40.800 0.007 0.000 0.992 330 D HN -0.230 nan 8.370 nan 0.000 0.502 331 V N 0.853 120.773 119.914 0.010 0.000 2.599 331 V HA 0.056 4.177 4.120 0.001 0.000 0.300 331 V C 0.675 176.774 176.094 0.008 0.000 1.034 331 V CA -0.119 62.193 62.300 0.020 0.000 1.115 331 V CB 0.381 32.215 31.823 0.019 0.000 0.934 331 V HN 0.176 nan 8.190 nan 0.000 0.485 332 R N 3.408 123.918 120.500 0.016 0.000 2.310 332 R HA 0.422 4.763 4.340 0.001 0.000 0.324 332 R C 0.348 176.583 176.300 -0.109 0.000 0.955 332 R CA -0.499 55.558 56.100 -0.073 0.000 0.830 332 R CB 0.823 31.076 30.300 -0.080 0.000 1.154 332 R HN 0.714 nan 8.270 nan 0.000 0.458 333 K N 1.978 122.284 120.400 -0.155 0.000 2.374 333 K HA 0.206 4.526 4.320 0.001 0.000 0.202 333 K C -0.565 175.948 176.600 -0.145 0.000 1.040 333 K CA -0.030 56.208 56.287 -0.081 0.000 1.085 333 K CB 1.512 34.001 32.500 -0.018 0.000 0.873 333 K HN 0.184 nan 8.250 nan 0.000 0.539 334 V N 1.743 121.445 119.914 -0.353 0.000 2.487 334 V HA 0.389 4.510 4.120 0.001 0.000 0.298 334 V C -1.281 174.544 176.094 -0.449 0.000 1.028 334 V CA -0.857 61.304 62.300 -0.231 0.000 0.860 334 V CB 0.860 32.622 31.823 -0.102 0.000 0.991 334 V HN 0.044 nan 8.190 nan 0.000 0.427 335 Y N 3.364 123.715 120.300 0.086 0.000 2.512 335 Y HA 0.585 5.136 4.550 0.001 0.000 0.348 335 Y C 0.147 176.105 175.900 0.097 0.000 0.990 335 Y CA -0.950 57.201 58.100 0.085 0.000 1.033 335 Y CB 1.901 40.414 38.460 0.088 0.000 1.259 335 Y HN 0.456 nan 8.280 nan 0.000 0.461 336 I N 2.459 123.179 120.570 0.249 0.000 2.452 336 I HA 0.052 4.223 4.170 0.001 0.000 0.287 336 I C 0.963 177.181 176.117 0.168 0.000 1.079 336 I CA 0.287 61.687 61.300 0.166 0.000 1.387 336 I CB 1.083 39.146 38.000 0.105 0.000 1.404 336 I HN 0.872 nan 8.210 nan 0.000 0.522 337 T N 0.329 114.982 114.554 0.166 0.000 3.037 337 T HA 0.115 4.466 4.350 0.001 0.000 0.252 337 T C 0.165 174.885 174.700 0.032 0.000 1.073 337 T CA 0.071 62.249 62.100 0.131 0.000 1.091 337 T CB 0.041 69.061 68.868 0.253 0.000 0.935 337 T HN 0.735 nan 8.240 nan 0.000 0.488 338 D N -0.600 119.828 120.400 0.047 0.000 2.779 338 D HA 0.160 4.801 4.640 0.001 0.000 0.331 338 D C -0.423 175.883 176.300 0.010 0.000 1.331 338 D CA -0.574 53.439 54.000 0.022 0.000 0.866 338 D CB 0.209 41.016 40.800 0.011 0.000 1.409 338 D HN -0.228 nan 8.370 nan 0.000 0.486 339 D N -1.154 119.231 120.400 -0.024 0.000 2.221 339 D HA -0.117 4.524 4.640 0.001 0.000 0.204 339 D C 0.334 176.358 176.300 -0.460 0.000 0.982 339 D CA 1.469 55.338 54.000 -0.219 0.000 0.857 339 D CB 0.003 40.660 40.800 -0.238 0.000 0.934 339 D HN 0.365 nan 8.370 nan 0.000 0.475 340 Y N -0.864 119.483 120.300 0.078 0.000 2.707 340 Y HA 0.180 4.731 4.550 0.001 0.000 0.249 340 Y C 0.469 176.471 175.900 0.170 0.000 1.166 340 Y CA -0.356 57.813 58.100 0.114 0.000 1.184 340 Y CB 0.690 39.226 38.460 0.127 0.000 1.240 340 Y HN -0.190 nan 8.280 nan 0.000 0.547 341 T N -1.888 112.813 114.554 0.245 0.000 2.864 341 T HA 0.931 5.282 4.350 0.001 0.000 0.299 341 T C -0.825 174.007 174.700 0.221 0.000 1.166 341 T CA -0.824 61.443 62.100 0.278 0.000 1.007 341 T CB 2.252 71.313 68.868 0.322 0.000 1.219 341 T HN 0.076 nan 8.240 nan 0.000 0.506 342 A N 1.119 124.085 122.820 0.244 0.000 2.589 342 A HA 0.874 5.195 4.320 0.001 0.000 0.296 342 A C -0.274 177.447 177.584 0.228 0.000 1.062 342 A CA -0.641 51.525 52.037 0.216 0.000 0.686 342 A CB 1.457 20.556 19.000 0.165 0.000 1.282 342 A HN 1.655 nan 8.150 nan 0.000 0.404 343 T N -0.833 113.857 114.554 0.226 0.000 2.876 343 T HA 0.788 5.139 4.350 0.001 0.000 0.289 343 T C -0.025 174.769 174.700 0.157 0.000 1.014 343 T CA -0.100 62.111 62.100 0.185 0.000 0.986 343 T CB 1.792 70.762 68.868 0.170 0.000 1.021 343 T HN 1.769 nan 8.240 nan 0.000 0.458 344 G N 2.023 110.888 108.800 0.108 0.000 2.544 344 G HA2 0.636 4.597 3.960 0.001 0.000 0.313 344 G HA3 0.636 4.597 3.960 0.001 0.000 0.313 344 G C -1.144 173.774 174.900 0.030 0.000 1.316 344 G CA -0.848 44.294 45.100 0.069 0.000 0.944 344 G HN 0.749 nan 8.290 nan 0.000 0.489 345 I N 1.530 122.104 120.570 0.007 0.000 2.433 345 I HA 0.610 4.780 4.170 0.001 0.000 0.292 345 I C 0.440 176.519 176.117 -0.063 0.000 1.001 345 I CA -0.791 60.459 61.300 -0.083 0.000 1.119 345 I CB 2.220 40.114 38.000 -0.178 0.000 1.289 345 I HN 0.564 nan 8.210 nan 0.000 0.438 346 A N 3.803 126.576 122.820 -0.079 0.000 2.288 346 A HA 0.881 5.202 4.320 0.001 0.000 0.320 346 A C 0.595 178.132 177.584 -0.078 0.000 1.217 346 A CA 0.418 52.423 52.037 -0.053 0.000 0.840 346 A CB 0.753 19.737 19.000 -0.027 0.000 1.179 346 A HN 1.020 nan 8.150 nan 0.000 0.504 347 G N 0.841 109.607 108.800 -0.057 0.000 4.444 347 G HA2 0.252 4.213 3.960 0.001 0.000 0.158 347 G HA3 0.252 4.213 3.960 0.001 0.000 0.158 347 G C 0.065 174.944 174.900 -0.034 0.000 1.789 347 G CA 0.591 45.657 45.100 -0.057 0.000 0.886 347 G HN 1.101 nan 8.290 nan 0.000 0.284 348 T N 0.436 114.972 114.554 -0.030 0.000 2.916 348 T HA 0.636 4.987 4.350 0.001 0.000 0.305 348 T C 1.113 175.819 174.700 0.010 0.000 1.119 348 T CA 0.464 62.560 62.100 -0.006 0.000 1.008 348 T CB 1.845 70.713 68.868 -0.000 0.000 1.129 348 T HN 0.970 nan 8.240 nan 0.000 0.480 349 A N 1.536 124.368 122.820 0.021 0.000 1.902 349 A HA 0.167 4.488 4.320 0.001 0.000 0.217 349 A C 2.398 180.019 177.584 0.061 0.000 1.181 349 A CA 1.973 54.034 52.037 0.039 0.000 0.623 349 A CB -0.998 18.022 19.000 0.033 0.000 0.818 349 A HN 0.946 nan 8.150 nan 0.000 0.443 350 A N -0.693 122.155 122.820 0.047 0.000 1.933 350 A HA -0.008 4.313 4.320 0.001 0.000 0.218 350 A C 2.323 179.943 177.584 0.060 0.000 1.175 350 A CA 1.719 53.786 52.037 0.051 0.000 0.628 350 A CB -1.078 17.944 19.000 0.036 0.000 0.814 350 A HN 0.887 nan 8.150 nan 0.000 0.444 351 V N -0.135 119.811 119.914 0.053 0.000 2.407 351 V HA -0.159 3.962 4.120 0.001 0.000 0.248 351 V C 2.678 178.833 176.094 0.101 0.000 1.055 351 V CA 2.273 64.613 62.300 0.066 0.000 1.049 351 V CB -0.774 31.062 31.823 0.023 0.000 0.662 351 V HN 0.596 nan 8.190 nan 0.000 0.455 352 A N -0.550 122.329 122.820 0.099 0.000 1.902 352 A HA -0.177 4.144 4.320 0.001 0.000 0.217 352 A C 2.468 180.190 177.584 0.230 0.000 1.181 352 A CA 2.196 54.331 52.037 0.165 0.000 0.623 352 A CB -0.989 18.122 19.000 0.185 0.000 0.818 352 A HN 0.572 nan 8.150 nan 0.000 0.443 353 V N 0.012 120.021 119.914 0.159 0.000 2.358 353 V HA -0.185 3.936 4.120 0.001 0.000 0.246 353 V C 2.392 178.428 176.094 -0.097 0.000 1.047 353 V CA 2.531 64.750 62.300 -0.134 0.000 1.035 353 V CB -0.521 31.235 31.823 -0.113 0.000 0.658 353 V HN 0.579 nan 8.190 nan 0.000 0.452 354 E N -0.671 119.542 120.200 0.021 0.000 2.072 354 E HA -0.181 4.170 4.350 0.001 0.000 0.191 354 E C 1.989 178.638 176.600 0.081 0.000 0.985 354 E CA 1.435 57.856 56.400 0.035 0.000 0.801 354 E CB -0.355 29.378 29.700 0.055 0.000 0.750 354 E HN 0.691 nan 8.360 nan 0.000 0.452 355 F N 1.359 121.293 119.950 -0.027 0.000 2.146 355 F HA -0.120 4.408 4.527 0.001 0.000 0.298 355 F C 2.328 178.131 175.800 0.004 0.000 1.096 355 F CA 1.334 59.319 58.000 -0.025 0.000 1.275 355 F CB -0.159 38.818 39.000 -0.038 0.000 1.008 355 F HN -0.026 nan 8.300 nan 0.000 0.480 356 A N -0.273 122.683 122.820 0.227 0.000 1.929 356 A HA -0.153 4.167 4.320 0.001 0.000 0.216 356 A C 2.285 179.903 177.584 0.058 0.000 1.176 356 A CA 1.455 53.596 52.037 0.174 0.000 0.628 356 A CB -0.689 18.407 19.000 0.159 0.000 0.816 356 A HN 0.371 nan 8.150 nan 0.000 0.444 357 R N -0.983 119.493 120.500 -0.041 0.000 2.075 357 R HA -0.097 4.244 4.340 0.001 0.000 0.232 357 R C 2.004 178.278 176.300 -0.044 0.000 1.126 357 R CA 1.522 57.581 56.100 -0.068 0.000 0.963 357 R CB -0.318 29.926 30.300 -0.093 0.000 0.858 357 R HN 0.440 nan 8.270 nan 0.000 0.435 358 L N -0.173 121.019 121.223 -0.052 0.000 2.109 358 L HA -0.143 4.198 4.340 0.001 0.000 0.207 358 L C 1.891 178.734 176.870 -0.044 0.000 1.086 358 L CA 1.671 56.463 54.840 -0.081 0.000 0.760 358 L CB -0.747 41.223 42.059 -0.149 0.000 0.910 358 L HN 0.193 nan 8.230 nan 0.000 0.437 359 Y N 0.082 120.278 120.300 -0.173 0.000 2.293 359 Y HA -0.058 4.492 4.550 0.001 0.000 0.291 359 Y C 2.311 178.171 175.900 -0.068 0.000 1.137 359 Y CA 1.170 59.185 58.100 -0.143 0.000 1.202 359 Y CB -0.489 37.892 38.460 -0.131 0.000 0.990 359 Y HN 0.235 nan 8.280 nan 0.000 0.537 360 A N -0.902 121.886 122.820 -0.052 0.000 1.930 360 A HA -0.091 4.229 4.320 0.001 0.000 0.217 360 A C 2.347 179.871 177.584 -0.100 0.000 1.175 360 A CA 1.722 53.695 52.037 -0.106 0.000 0.627 360 A CB -1.196 17.788 19.000 -0.027 0.000 0.815 360 A HN 0.282 nan 8.150 nan 0.000 0.443 361 V N 0.081 119.952 119.914 -0.071 0.000 2.343 361 V HA -0.240 3.881 4.120 0.001 0.000 0.247 361 V C 2.511 178.580 176.094 -0.041 0.000 1.051 361 V CA 2.154 64.423 62.300 -0.051 0.000 1.036 361 V CB -0.670 31.115 31.823 -0.064 0.000 0.654 361 V HN 0.595 nan 8.190 nan 0.000 0.451 362 E N -0.409 119.742 120.200 -0.082 0.000 2.077 362 E HA -0.229 4.121 4.350 0.001 0.000 0.193 362 E C 2.167 178.749 176.600 -0.030 0.000 0.989 362 E CA 1.252 57.620 56.400 -0.054 0.000 0.800 362 E CB -0.091 29.565 29.700 -0.074 0.000 0.746 362 E HN 0.336 nan 8.360 nan 0.000 0.452 363 L N 0.958 122.077 121.223 -0.174 0.000 2.056 363 L HA -0.135 4.206 4.340 0.001 0.000 0.207 363 L C 2.235 179.103 176.870 -0.004 0.000 1.078 363 L CA 1.620 56.361 54.840 -0.164 0.000 0.749 363 L CB -0.474 41.380 42.059 -0.341 0.000 0.901 363 L HN 0.096 nan 8.230 nan 0.000 0.433 364 E N -2.000 118.202 120.200 0.003 0.000 2.216 364 E HA -0.239 4.112 4.350 0.001 0.000 0.192 364 E C 2.070 178.719 176.600 0.082 0.000 0.988 364 E CA 0.474 56.897 56.400 0.039 0.000 0.834 364 E CB 0.108 29.820 29.700 0.019 0.000 0.772 364 E HN 0.542 nan 8.360 nan 0.000 0.479 365 H N -0.703 118.370 119.070 0.005 0.000 2.321 365 H HA -0.198 4.359 4.556 0.001 0.000 0.300 365 H C 1.764 177.111 175.328 0.032 0.000 1.087 365 H CA 2.236 58.290 56.048 0.009 0.000 1.319 365 H CB -0.373 29.392 29.762 0.005 0.000 1.379 365 H HN 0.254 nan 8.280 nan 0.000 0.501 366 Y N 1.094 121.380 120.300 -0.022 0.000 2.145 366 Y HA -0.197 4.354 4.550 0.001 0.000 0.286 366 Y C 2.691 178.544 175.900 -0.079 0.000 1.145 366 Y CA 2.110 60.166 58.100 -0.073 0.000 1.148 366 Y CB -0.187 38.257 38.460 -0.027 0.000 0.981 366 Y HN 0.399 nan 8.280 nan 0.000 0.507 367 E N 0.102 120.380 120.200 0.129 0.000 2.085 367 E HA -0.245 4.106 4.350 0.001 0.000 0.194 367 E C 2.054 178.621 176.600 -0.055 0.000 0.994 367 E CA 1.477 57.915 56.400 0.063 0.000 0.801 367 E CB -0.038 29.716 29.700 0.090 0.000 0.743 367 E HN 0.493 nan 8.360 nan 0.000 0.453 368 K N 0.075 120.427 120.400 -0.081 0.000 2.057 368 K HA -0.095 4.226 4.320 0.001 0.000 0.206 368 K C 2.297 178.789 176.600 -0.180 0.000 1.050 368 K CA 0.974 57.196 56.287 -0.109 0.000 0.935 368 K CB -0.060 32.387 32.500 -0.087 0.000 0.715 368 K HN 0.186 nan 8.250 nan 0.000 0.439 369 L N 0.912 121.962 121.223 -0.288 0.000 2.056 369 L HA -0.168 4.173 4.340 0.001 0.000 0.207 369 L C 1.860 178.540 176.870 -0.315 0.000 1.078 369 L CA 1.144 55.788 54.840 -0.327 0.000 0.749 369 L CB -0.142 41.654 42.059 -0.438 0.000 0.901 369 L HN 0.160 nan 8.230 nan 0.000 0.433 370 E N -0.807 119.140 120.200 -0.422 0.000 2.489 370 E HA 0.127 4.477 4.350 0.001 0.000 0.204 370 E C 1.508 177.992 176.600 -0.194 0.000 1.006 370 E CA 0.779 56.957 56.400 -0.370 0.000 0.936 370 E CB 0.871 30.186 29.700 -0.642 0.000 1.002 370 E HN 0.433 nan 8.360 nan 0.000 0.488 371 G N 1.400 110.114 108.800 -0.143 0.000 2.179 371 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 371 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 371 G C 0.471 175.369 174.900 -0.002 0.000 0.977 371 G CA 0.633 45.697 45.100 -0.059 0.000 0.641 371 G HN 0.346 nan 8.290 nan 0.000 0.533 372 V N -3.894 116.037 119.914 0.028 0.000 3.114 372 V HA 0.898 5.019 4.120 0.001 0.000 0.308 372 V C -2.727 173.491 176.094 0.206 0.000 1.168 372 V CA -2.662 59.704 62.300 0.110 0.000 1.015 372 V CB 2.050 33.945 31.823 0.120 0.000 1.050 372 V HN 0.022 nan 8.190 nan 0.000 0.433 373 P HA 0.358 nan 4.420 nan 0.000 0.274 373 P C -0.604 176.809 177.300 0.189 0.000 1.237 373 P CA -0.384 62.839 63.100 0.204 0.000 0.793 373 P CB 0.452 32.237 31.700 0.141 0.000 0.977 374 L N 1.788 123.021 121.223 0.016 0.000 2.467 374 L HA 0.172 4.513 4.340 0.001 0.000 0.270 374 L C 0.975 177.812 176.870 -0.054 0.000 1.205 374 L CA 0.553 55.248 54.840 -0.241 0.000 0.828 374 L CB -0.346 41.432 42.059 -0.468 0.000 1.101 374 L HN 0.501 nan 8.230 nan 0.000 0.479 375 T N 0.029 114.560 114.554 -0.038 0.000 2.813 375 T HA 0.050 4.401 4.350 0.001 0.000 0.297 375 T C 1.146 175.861 174.700 0.025 0.000 1.036 375 T CA -0.059 62.082 62.100 0.069 0.000 1.044 375 T CB 0.113 69.026 68.868 0.074 0.000 0.993 375 T HN 0.416 nan 8.240 nan 0.000 0.535 376 F N 1.544 121.475 119.950 -0.032 0.000 2.161 376 F HA 0.047 4.575 4.527 0.002 0.000 0.300 376 F C 2.567 178.318 175.800 -0.083 0.000 1.089 376 F CA 1.580 59.550 58.000 -0.049 0.000 1.282 376 F CB -0.962 38.006 39.000 -0.053 0.000 1.010 376 F HN 0.771 nan 8.300 nan 0.000 0.485 377 A N 0.075 122.848 122.820 -0.077 0.000 1.933 377 A HA -0.061 4.260 4.320 0.001 0.000 0.218 377 A C 2.513 179.926 177.584 -0.285 0.000 1.175 377 A CA 1.640 53.555 52.037 -0.203 0.000 0.628 377 A CB -1.755 17.192 19.000 -0.088 0.000 0.814 377 A HN 0.478 nan 8.150 nan 0.000 0.444 378 G N -0.283 108.386 108.800 -0.218 0.000 2.418 378 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 378 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 378 G C 1.657 176.401 174.900 -0.259 0.000 1.158 378 G CA 1.071 46.028 45.100 -0.239 0.000 0.771 378 G HN 0.584 nan 8.290 nan 0.000 0.545 379 K N -0.108 120.120 120.400 -0.287 0.000 2.097 379 K HA 0.040 4.361 4.320 0.001 0.000 0.206 379 K C 2.389 178.889 176.600 -0.166 0.000 1.049 379 K CA 0.841 56.998 56.287 -0.215 0.000 0.933 379 K CB -0.208 32.136 32.500 -0.260 0.000 0.717 379 K HN 0.336 nan 8.250 nan 0.000 0.442 380 I N 1.189 121.518 120.570 -0.401 0.000 2.179 380 I HA -0.288 3.882 4.170 0.001 0.000 0.242 380 I C 2.215 178.163 176.117 -0.281 0.000 1.088 380 I CA 1.093 62.170 61.300 -0.371 0.000 1.357 380 I CB -0.339 37.242 38.000 -0.700 0.000 1.051 380 I HN 0.189 nan 8.210 nan 0.000 0.409 381 N N 0.918 119.419 118.700 -0.330 0.000 2.104 381 N HA -0.183 4.558 4.740 0.001 0.000 0.190 381 N C 1.949 177.412 175.510 -0.078 0.000 1.024 381 N CA 1.362 54.290 53.050 -0.203 0.000 0.853 381 N CB 0.021 38.408 38.487 -0.166 0.000 1.008 381 N HN 0.093 nan 8.380 nan 0.000 0.424 382 R N -0.169 120.296 120.500 -0.058 0.000 2.092 382 R HA -0.067 4.274 4.340 0.001 0.000 0.231 382 R C 1.875 178.181 176.300 0.010 0.000 1.119 382 R CA 0.556 56.660 56.100 0.007 0.000 0.970 382 R CB -0.938 29.385 30.300 0.039 0.000 0.864 382 R HN 0.307 nan 8.270 nan 0.000 0.440 383 L N 0.830 122.029 121.223 -0.041 0.000 2.109 383 L HA 0.036 4.377 4.340 0.001 0.000 0.207 383 L C 2.227 178.896 176.870 -0.335 0.000 1.086 383 L CA 1.682 56.293 54.840 -0.382 0.000 0.760 383 L CB -0.746 40.887 42.059 -0.711 0.000 0.910 383 L HN 0.104 nan 8.230 nan 0.000 0.437 384 A N -0.361 122.430 122.820 -0.050 0.000 1.933 384 A HA -0.188 4.132 4.320 0.001 0.000 0.218 384 A C 2.269 179.906 177.584 0.088 0.000 1.175 384 A CA 2.072 54.224 52.037 0.191 0.000 0.628 384 A CB -0.811 18.411 19.000 0.371 0.000 0.814 384 A HN 0.491 nan 8.150 nan 0.000 0.444 385 I N -1.167 119.420 120.570 0.028 0.000 2.252 385 I HA -0.269 3.902 4.170 0.001 0.000 0.245 385 I C 2.750 178.854 176.117 -0.022 0.000 1.102 385 I CA 1.392 62.702 61.300 0.017 0.000 1.385 385 I CB -0.248 37.756 38.000 0.007 0.000 1.064 385 I HN 0.343 nan 8.210 nan 0.000 0.414 386 M N -0.085 119.461 119.600 -0.091 0.000 2.117 386 M HA -0.199 4.282 4.480 0.001 0.000 0.262 386 M C 2.301 178.565 176.300 -0.060 0.000 1.065 386 M CA 1.642 56.841 55.300 -0.169 0.000 1.114 386 M CB -0.105 32.267 32.600 -0.380 0.000 1.361 386 M HN 0.110 nan 8.290 nan 0.000 0.408 387 V N -0.602 119.321 119.914 0.014 0.000 2.379 387 V HA -0.233 3.888 4.120 0.001 0.000 0.245 387 V C 2.206 178.360 176.094 0.099 0.000 1.044 387 V CA 1.663 64.043 62.300 0.134 0.000 1.036 387 V CB -0.776 31.073 31.823 0.043 0.000 0.664 387 V HN 0.451 nan 8.190 nan 0.000 0.453 388 R N 0.484 121.032 120.500 0.079 0.000 2.115 388 R HA -0.096 4.245 4.340 0.001 0.000 0.230 388 R C 2.159 178.490 176.300 0.052 0.000 1.111 388 R CA 1.346 57.491 56.100 0.075 0.000 0.976 388 R CB -0.542 29.807 30.300 0.081 0.000 0.870 388 R HN 0.556 nan 8.270 nan 0.000 0.445 389 G N -0.590 108.231 108.800 0.036 0.000 2.776 389 G HA2 -0.178 3.783 3.960 0.001 0.000 0.209 389 G HA3 -0.178 3.783 3.960 0.001 0.000 0.209 389 G C 0.787 175.707 174.900 0.033 0.000 1.145 389 G CA 0.102 45.215 45.100 0.022 0.000 0.791 389 G HN 0.332 nan 8.290 nan 0.000 0.530 390 N N 0.093 118.829 118.700 0.060 0.000 2.282 390 N HA 0.084 4.825 4.740 0.001 0.000 0.240 390 N C 1.345 176.889 175.510 0.057 0.000 1.182 390 N CA -0.323 52.771 53.050 0.074 0.000 0.874 390 N CB 0.440 39.012 38.487 0.142 0.000 1.126 390 N HN 0.170 nan 8.380 nan 0.000 0.516 391 L N 1.225 122.476 121.223 0.047 0.000 2.131 391 L HA 0.191 4.532 4.340 0.001 0.000 0.206 391 L C 2.252 179.139 176.870 0.028 0.000 1.087 391 L CA 1.432 56.294 54.840 0.038 0.000 0.767 391 L CB -0.509 41.574 42.059 0.038 0.000 0.917 391 L HN 0.121 nan 8.230 nan 0.000 0.441 392 A N -0.431 122.405 122.820 0.026 0.000 1.902 392 A HA -0.058 4.263 4.320 0.001 0.000 0.217 392 A C 2.354 179.949 177.584 0.019 0.000 1.181 392 A CA 1.617 53.666 52.037 0.020 0.000 0.623 392 A CB -0.974 18.036 19.000 0.018 0.000 0.818 392 A HN 0.512 nan 8.150 nan 0.000 0.443 393 A N -0.781 122.053 122.820 0.023 0.000 2.123 393 A HA 0.431 4.752 4.320 0.001 0.000 0.214 393 A C 2.200 179.795 177.584 0.019 0.000 1.152 393 A CA 1.270 53.320 52.037 0.022 0.000 0.728 393 A CB -0.547 18.470 19.000 0.029 0.000 0.814 393 A HN 0.930 nan 8.150 nan 0.000 0.464 394 A N -0.884 121.948 122.820 0.020 0.000 2.167 394 A HA 0.106 4.426 4.320 0.001 0.000 0.214 394 A C 1.873 179.462 177.584 0.009 0.000 1.151 394 A CA 1.053 53.098 52.037 0.013 0.000 0.735 394 A CB -0.338 18.672 19.000 0.016 0.000 0.802 394 A HN 0.400 nan 8.150 nan 0.000 0.467 395 M N -0.423 119.184 119.600 0.011 0.000 2.447 395 M HA -0.023 4.458 4.480 0.001 0.000 0.264 395 M C 1.744 178.048 176.300 0.006 0.000 1.095 395 M CA 0.820 56.125 55.300 0.008 0.000 1.125 395 M CB -0.929 31.676 32.600 0.009 0.000 1.389 395 M HN 0.444 nan 8.290 nan 0.000 0.459 396 Q N -0.331 119.473 119.800 0.007 0.000 2.123 396 Q HA 0.122 4.463 4.340 0.001 0.000 0.196 396 Q C 1.632 177.634 176.000 0.004 0.000 0.958 396 Q CA 1.659 57.465 55.803 0.006 0.000 0.841 396 Q CB 0.115 28.858 28.738 0.007 0.000 0.915 396 Q HN 0.642 nan 8.270 nan 0.000 0.455 397 G N -0.323 108.480 108.800 0.004 0.000 3.272 397 G HA2 -0.110 3.851 3.960 0.001 0.000 0.219 397 G HA3 -0.110 3.851 3.960 0.001 0.000 0.219 397 G C -0.107 174.792 174.900 -0.001 0.000 0.952 397 G CA -0.478 44.622 45.100 0.001 0.000 0.833 397 G HN 0.140 nan 8.290 nan 0.000 0.608 398 L N 2.192 123.417 121.223 0.002 0.000 2.821 398 L HA 0.499 4.840 4.340 0.001 0.000 0.239 398 L C 0.657 177.523 176.870 -0.007 0.000 1.391 398 L CA -0.112 54.728 54.840 0.001 0.000 1.231 398 L CB 0.084 42.151 42.059 0.012 0.000 1.598 398 L HN 0.323 nan 8.230 nan 0.000 0.428 399 L N 1.416 122.628 121.223 -0.018 0.000 2.380 399 L HA 0.625 4.966 4.340 0.001 0.000 0.273 399 L C 0.318 177.143 176.870 -0.076 0.000 1.138 399 L CA 0.146 54.965 54.840 -0.034 0.000 0.832 399 L CB 0.890 42.934 42.059 -0.026 0.000 1.124 399 L HN 0.329 nan 8.230 nan 0.000 0.454 400 A N 6.793 129.534 122.820 -0.132 0.000 2.651 400 A HA 0.493 4.814 4.320 0.001 0.000 0.290 400 A C -1.173 176.214 177.584 -0.327 0.000 1.185 400 A CA -0.473 51.403 52.037 -0.269 0.000 0.746 400 A CB 0.273 19.017 19.000 -0.426 0.000 1.213 400 A HN 0.624 nan 8.150 nan 0.000 0.429 401 L N 4.829 125.928 121.223 -0.207 0.000 2.255 401 L HA 0.410 4.751 4.340 0.001 0.000 0.289 401 L C -2.074 174.713 176.870 -0.138 0.000 1.046 401 L CA -1.639 53.126 54.840 -0.126 0.000 0.816 401 L CB 1.557 43.600 42.059 -0.028 0.000 1.197 401 L HN 0.484 nan 8.230 nan 0.000 0.427 402 P HA 0.344 nan 4.420 nan 0.000 0.282 402 P C -1.252 176.132 177.300 0.139 0.000 1.259 402 P CA -0.707 62.330 63.100 -0.105 0.000 0.826 402 P CB 2.542 34.091 31.700 -0.252 0.000 1.064 403 L N 2.323 123.624 121.223 0.129 0.000 2.381 403 L HA 0.551 4.892 4.340 0.001 0.000 0.274 403 L C -1.372 175.617 176.870 0.197 0.000 0.988 403 L CA -0.907 54.050 54.840 0.195 0.000 0.824 403 L CB 1.521 43.657 42.059 0.129 0.000 1.263 403 L HN 0.196 nan 8.230 nan 0.000 0.410 404 L N 5.054 126.437 121.223 0.267 0.000 2.322 404 L HA 0.949 5.290 4.340 0.001 0.000 0.281 404 L C -0.726 176.301 176.870 0.262 0.000 1.014 404 L CA -0.046 54.952 54.840 0.264 0.000 0.815 404 L CB 1.557 43.806 42.059 0.318 0.000 1.247 404 L HN 0.780 nan 8.230 nan 0.000 0.421 405 A N 3.257 126.230 122.820 0.254 0.000 2.355 405 A HA 0.974 5.294 4.320 0.001 0.000 0.317 405 A C -0.301 177.452 177.584 0.282 0.000 1.094 405 A CA 0.140 52.317 52.037 0.234 0.000 0.764 405 A CB 1.384 20.495 19.000 0.184 0.000 1.230 405 A HN 1.028 nan 8.150 nan 0.000 0.448 406 G N -0.624 108.322 108.800 0.243 0.000 2.608 406 G HA2 0.512 4.473 3.960 0.001 0.000 0.291 406 G HA3 0.512 4.473 3.960 0.001 0.000 0.291 406 G C -2.175 172.766 174.900 0.068 0.000 1.425 406 G CA -0.416 44.837 45.100 0.255 0.000 0.787 406 G HN 0.938 nan 8.290 nan 0.000 0.484 407 Y N 0.899 121.191 120.300 -0.013 0.000 2.331 407 Y HA 0.520 5.071 4.550 0.001 0.000 0.334 407 Y C -0.817 174.935 175.900 -0.247 0.000 0.960 407 Y CA -0.868 57.165 58.100 -0.111 0.000 1.130 407 Y CB 2.122 40.628 38.460 0.076 0.000 1.164 407 Y HN 0.448 nan 8.280 nan 0.000 0.458 408 D N 5.822 125.823 120.400 -0.666 0.000 2.393 408 D HA 0.036 4.677 4.640 0.001 0.000 0.232 408 D C 0.788 176.778 176.300 -0.517 0.000 1.192 408 D CA 0.180 53.858 54.000 -0.536 0.000 0.882 408 D CB 0.717 41.206 40.800 -0.518 0.000 1.038 408 D HN 0.748 nan 8.370 nan 0.000 0.499 409 I N 3.990 124.274 120.570 -0.477 0.000 2.700 409 I HA -0.184 3.987 4.170 0.001 0.000 0.261 409 I C 1.142 177.083 176.117 -0.294 0.000 1.219 409 I CA 1.205 62.245 61.300 -0.434 0.000 1.463 409 I CB -0.111 37.453 38.000 -0.725 0.000 1.092 409 I HN 0.422 nan 8.210 nan 0.000 0.452 410 H N 0.140 119.122 119.070 -0.146 0.000 2.520 410 H HA 0.503 5.060 4.556 0.001 0.000 0.284 410 H C 0.712 175.976 175.328 -0.107 0.000 1.037 410 H CA 0.204 56.195 56.048 -0.095 0.000 1.168 410 H CB -0.602 29.126 29.762 -0.057 0.000 1.497 410 H HN 0.271 nan 8.280 nan 0.000 0.547 411 A N 0.372 123.141 122.820 -0.085 0.000 2.340 411 A HA 0.306 4.626 4.320 0.001 0.000 0.268 411 A C 1.322 178.860 177.584 -0.077 0.000 1.100 411 A CA -0.167 51.800 52.037 -0.115 0.000 0.803 411 A CB 0.688 19.545 19.000 -0.240 0.000 1.043 411 A HN 0.277 nan 8.150 nan 0.000 0.488 412 S N 0.479 116.145 115.700 -0.056 0.000 2.343 412 S HA -0.119 4.352 4.470 0.001 0.000 0.219 412 S C 0.739 175.316 174.600 -0.039 0.000 1.033 412 S CA 1.665 59.844 58.200 -0.035 0.000 1.014 412 S CB -0.240 62.944 63.200 -0.027 0.000 0.915 412 S HN 0.863 nan 8.310 nan 0.000 0.435 413 D N 1.454 121.820 120.400 -0.056 0.000 2.396 413 D HA 0.314 4.955 4.640 0.001 0.000 0.225 413 D C -2.120 174.135 176.300 -0.075 0.000 1.121 413 D CA -2.536 51.435 54.000 -0.048 0.000 0.853 413 D CB 1.335 42.111 40.800 -0.041 0.000 1.043 413 D HN -0.065 nan 8.370 nan 0.000 0.500 414 P HA -0.110 nan 4.420 nan 0.000 0.225 414 P C 1.187 178.508 177.300 0.034 0.000 1.148 414 P CA 0.750 63.857 63.100 0.012 0.000 0.779 414 P CB 0.365 32.122 31.700 0.095 0.000 0.780 415 Q N -0.658 119.147 119.800 0.007 0.000 2.123 415 Q HA -0.022 4.319 4.340 0.001 0.000 0.199 415 Q C 1.485 177.468 176.000 -0.028 0.000 0.966 415 Q CA 1.647 57.458 55.803 0.013 0.000 0.845 415 Q CB -0.432 28.317 28.738 0.017 0.000 0.907 415 Q HN 0.341 nan 8.270 nan 0.000 0.439 416 S N -1.299 114.359 115.700 -0.069 0.000 2.588 416 S HA 0.482 4.952 4.470 0.001 0.000 0.245 416 S C 1.068 175.551 174.600 -0.195 0.000 1.021 416 S CA 0.103 58.245 58.200 -0.095 0.000 1.006 416 S CB 0.767 63.931 63.200 -0.059 0.000 0.830 416 S HN 0.224 nan 8.310 nan 0.000 0.468 417 A N 1.028 123.654 122.820 -0.322 0.000 2.238 417 A HA 0.546 4.867 4.320 0.001 0.000 0.208 417 A C 1.287 178.476 177.584 -0.658 0.000 1.177 417 A CA 0.208 51.875 52.037 -0.616 0.000 0.804 417 A CB -0.729 17.628 19.000 -1.071 0.000 0.823 417 A HN 0.675 nan 8.150 nan 0.000 0.482 418 G N 0.042 108.629 108.800 -0.355 0.000 2.442 418 G HA2 0.482 4.442 3.960 0.001 0.000 0.249 418 G HA3 0.482 4.442 3.960 0.001 0.000 0.249 418 G C -0.182 174.590 174.900 -0.213 0.000 1.263 418 G CA -0.424 44.556 45.100 -0.200 0.000 0.846 418 G HN 0.232 nan 8.290 nan 0.000 0.555 419 R N 1.061 121.446 120.500 -0.191 0.000 2.621 419 R HA 0.444 4.785 4.340 0.001 0.000 0.284 419 R C -1.107 175.218 176.300 0.041 0.000 0.998 419 R CA -0.713 55.297 56.100 -0.151 0.000 0.895 419 R CB 2.231 32.240 30.300 -0.484 0.000 1.195 419 R HN 0.479 nan 8.270 nan 0.000 0.450 420 I N 2.167 122.782 120.570 0.076 0.000 2.466 420 I HA 0.411 4.582 4.170 0.001 0.000 0.289 420 I C -0.541 175.646 176.117 0.117 0.000 1.026 420 I CA -1.001 60.366 61.300 0.111 0.000 1.078 420 I CB 2.343 40.381 38.000 0.062 0.000 1.249 420 I HN 0.083 nan 8.210 nan 0.000 0.429 421 V N 4.612 124.615 119.914 0.148 0.000 2.588 421 V HA 0.543 4.664 4.120 0.001 0.000 0.304 421 V C -0.123 175.974 176.094 0.005 0.000 1.042 421 V CA -0.542 61.793 62.300 0.059 0.000 0.877 421 V CB 1.947 33.809 31.823 0.066 0.000 0.996 421 V HN 0.842 nan 8.190 nan 0.000 0.425 422 S N 3.723 119.342 115.700 -0.135 0.000 2.568 422 S HA 0.886 5.356 4.470 0.001 0.000 0.302 422 S C -1.094 173.321 174.600 -0.308 0.000 1.082 422 S CA -0.626 57.538 58.200 -0.060 0.000 1.009 422 S CB 1.753 64.946 63.200 -0.012 0.000 1.069 422 S HN 0.340 nan 8.310 nan 0.000 0.500 423 F N 0.963 120.948 119.950 0.059 0.000 2.532 423 F HA 0.500 5.028 4.527 0.001 0.000 0.321 423 F C 0.097 175.911 175.800 0.024 0.000 1.089 423 F CA -0.747 57.292 58.000 0.065 0.000 0.926 423 F CB 1.804 40.843 39.000 0.064 0.000 1.168 423 F HN 0.751 nan 8.300 nan 0.000 0.459 424 D N 0.993 121.498 120.400 0.175 0.000 2.440 424 D HA 0.510 5.151 4.640 0.001 0.000 0.258 424 D C 0.948 177.309 176.300 0.102 0.000 1.092 424 D CA -0.535 53.520 54.000 0.092 0.000 1.016 424 D CB 0.782 41.599 40.800 0.028 0.000 1.141 424 D HN 0.538 nan 8.370 nan 0.000 0.552 425 A N 0.428 123.281 122.820 0.055 0.000 1.915 425 A HA -0.151 4.169 4.320 0.001 0.000 0.220 425 A C 2.146 179.765 177.584 0.058 0.000 1.198 425 A CA 3.033 55.096 52.037 0.043 0.000 0.647 425 A CB -1.582 17.431 19.000 0.022 0.000 0.825 425 A HN 0.795 nan 8.150 nan 0.000 0.456 426 A N -2.336 120.518 122.820 0.057 0.000 2.121 426 A HA 0.338 4.659 4.320 0.001 0.000 0.218 426 A C 1.982 179.625 177.584 0.098 0.000 1.154 426 A CA 1.534 53.608 52.037 0.060 0.000 0.679 426 A CB -0.933 18.090 19.000 0.038 0.000 0.795 426 A HN 2.139 nan 8.150 nan 0.000 0.458 427 G N -2.526 106.364 108.800 0.151 0.000 2.134 427 G HA2 0.047 4.008 3.960 0.001 0.000 0.209 427 G HA3 0.047 4.008 3.960 0.001 0.000 0.209 427 G C 0.525 175.624 174.900 0.332 0.000 0.993 427 G CA 0.091 45.333 45.100 0.237 0.000 0.669 427 G HN 1.366 nan 8.290 nan 0.000 0.519 428 G N 0.407 109.335 108.800 0.213 0.000 2.390 428 G HA2 0.542 4.503 3.960 0.001 0.000 0.270 428 G HA3 0.542 4.503 3.960 0.001 0.000 0.270 428 G C 0.543 175.477 174.900 0.056 0.000 1.211 428 G CA -0.079 45.079 45.100 0.096 0.000 0.842 428 G HN 0.884 nan 8.290 nan 0.000 0.519 429 W N 1.565 122.757 121.300 -0.180 0.000 2.578 429 W HA 0.697 5.357 4.660 0.001 0.000 0.353 429 W C -1.090 175.230 176.519 -0.332 0.000 1.088 429 W CA -1.640 55.392 57.345 -0.522 0.000 1.235 429 W CB 1.322 30.405 29.460 -0.628 0.000 1.362 429 W HN 0.431 nan 8.180 nan 0.000 0.592 430 N N 1.418 120.040 118.700 -0.131 0.000 2.519 430 N HA 0.331 5.072 4.740 0.001 0.000 0.291 430 N C -1.700 173.829 175.510 0.032 0.000 1.107 430 N CA -0.471 52.516 53.050 -0.105 0.000 0.904 430 N CB 1.518 39.907 38.487 -0.162 0.000 1.500 430 N HN 0.437 nan 8.380 nan 0.000 0.510 431 I N 2.319 122.982 120.570 0.155 0.000 2.471 431 I HA 0.137 4.308 4.170 0.001 0.000 0.286 431 I C 0.349 176.485 176.117 0.033 0.000 1.079 431 I CA -0.337 61.047 61.300 0.141 0.000 1.398 431 I CB 0.643 38.769 38.000 0.211 0.000 1.403 431 I HN 0.331 nan 8.210 nan 0.000 0.530 432 E N 6.381 126.581 120.200 -0.001 0.000 2.259 432 E HA 0.086 4.436 4.350 0.001 0.000 0.281 432 E C 0.141 176.701 176.600 -0.066 0.000 1.037 432 E CA 0.054 56.417 56.400 -0.061 0.000 0.854 432 E CB 1.278 30.923 29.700 -0.093 0.000 1.051 432 E HN 0.543 nan 8.360 nan 0.000 0.409 433 E N 1.636 121.785 120.200 -0.085 0.000 2.364 433 E HA -0.033 4.318 4.350 0.001 0.000 0.196 433 E C 0.980 177.520 176.600 -0.100 0.000 0.990 433 E CA 0.129 56.486 56.400 -0.071 0.000 0.886 433 E CB 0.339 30.008 29.700 -0.052 0.000 0.866 433 E HN 0.452 nan 8.360 nan 0.000 0.493 434 E N -0.437 119.653 120.200 -0.183 0.000 2.511 434 E HA -0.039 4.312 4.350 0.001 0.000 0.196 434 E C 0.931 177.276 176.600 -0.425 0.000 1.066 434 E CA 0.461 56.692 56.400 -0.281 0.000 0.871 434 E CB 0.114 29.579 29.700 -0.392 0.000 0.863 434 E HN 0.385 nan 8.360 nan 0.000 0.520 435 G N 0.231 108.841 108.800 -0.316 0.000 2.299 435 G HA2 -0.313 3.648 3.960 0.001 0.000 0.237 435 G HA3 -0.313 3.648 3.960 0.001 0.000 0.237 435 G C -0.096 174.598 174.900 -0.343 0.000 1.027 435 G CA 0.610 45.523 45.100 -0.312 0.000 0.619 435 G HN 0.350 nan 8.290 nan 0.000 0.513 436 Y N -1.559 118.526 120.300 -0.357 0.000 2.655 436 Y HA 0.884 5.434 4.550 0.001 0.000 0.336 436 Y C -0.601 175.227 175.900 -0.119 0.000 1.154 436 Y CA -1.132 56.834 58.100 -0.223 0.000 1.055 436 Y CB 1.148 39.436 38.460 -0.287 0.000 1.295 436 Y HN 0.492 nan 8.280 nan 0.000 0.465 437 Q N 1.271 121.140 119.800 0.116 0.000 2.633 437 Q HA 0.852 5.193 4.340 0.001 0.000 0.289 437 Q C -2.117 173.956 176.000 0.121 0.000 0.940 437 Q CA -0.130 55.715 55.803 0.070 0.000 0.785 437 Q CB 2.426 31.163 28.738 -0.002 0.000 1.467 437 Q HN 1.416 nan 8.270 nan 0.000 0.401 438 A N 0.671 123.545 122.820 0.090 0.000 2.594 438 A HA 0.849 5.170 4.320 0.001 0.000 0.295 438 A C -1.422 176.192 177.584 0.050 0.000 1.071 438 A CA -0.009 52.076 52.037 0.079 0.000 0.685 438 A CB 1.270 20.322 19.000 0.087 0.000 1.285 438 A HN 1.316 nan 8.150 nan 0.000 0.405 439 V N -1.348 118.593 119.914 0.045 0.000 3.007 439 V HA 1.042 5.163 4.120 0.001 0.000 0.311 439 V C 0.262 176.369 176.094 0.022 0.000 1.120 439 V CA 0.009 62.326 62.300 0.028 0.000 0.980 439 V CB 0.920 32.762 31.823 0.031 0.000 1.033 439 V HN 2.901 nan 8.190 nan 0.000 0.429 440 G N 2.140 110.945 108.800 0.008 0.000 2.384 440 G HA2 0.169 4.130 3.960 0.001 0.000 0.668 440 G HA3 0.169 4.130 3.960 0.001 0.000 0.668 440 G C 0.474 175.378 174.900 0.007 0.000 1.280 440 G CA 0.326 45.431 45.100 0.008 0.000 0.992 440 G HN 2.211 nan 8.290 nan 0.000 0.512 441 S N -1.287 114.424 115.700 0.017 0.000 2.469 441 S HA 0.202 4.673 4.470 0.001 0.000 0.238 441 S C 1.959 176.595 174.600 0.060 0.000 0.998 441 S CA 1.905 60.121 58.200 0.027 0.000 0.957 441 S CB 0.098 63.320 63.200 0.037 0.000 0.764 441 S HN 2.140 nan 8.310 nan 0.000 0.514 442 G N 1.004 109.857 108.800 0.088 0.000 3.453 442 G HA2 0.276 4.237 3.960 0.001 0.000 0.263 442 G HA3 0.276 4.237 3.960 0.001 0.000 0.263 442 G C 1.174 176.138 174.900 0.107 0.000 1.060 442 G CA 0.293 45.507 45.100 0.190 0.000 0.793 442 G HN 0.603 nan 8.290 nan 0.000 0.532 443 S N 0.542 116.251 115.700 0.015 0.000 2.383 443 S HA -0.104 4.367 4.470 0.001 0.000 0.229 443 S C 2.143 176.715 174.600 -0.047 0.000 1.030 443 S CA 0.714 58.915 58.200 0.002 0.000 1.002 443 S CB -0.213 62.984 63.200 -0.005 0.000 0.829 443 S HN 0.089 nan 8.310 nan 0.000 0.467 444 L N 0.500 121.605 121.223 -0.197 0.000 2.093 444 L HA 0.191 4.532 4.340 0.001 0.000 0.208 444 L C 2.265 179.012 176.870 -0.206 0.000 1.085 444 L CA 1.224 55.901 54.840 -0.271 0.000 0.755 444 L CB -1.553 40.228 42.059 -0.464 0.000 0.904 444 L HN 0.257 nan 8.230 nan 0.000 0.435 445 F N -0.383 119.576 119.950 0.014 0.000 2.146 445 F HA -0.086 4.442 4.527 0.002 0.000 0.298 445 F C 2.471 178.277 175.800 0.010 0.000 1.096 445 F CA 0.900 58.905 58.000 0.009 0.000 1.275 445 F CB -1.351 37.648 39.000 -0.001 0.000 1.008 445 F HN 0.054 nan 8.300 nan 0.000 0.480 446 A N -0.125 122.806 122.820 0.185 0.000 1.930 446 A HA -0.167 4.154 4.320 0.001 0.000 0.217 446 A C 2.204 179.820 177.584 0.053 0.000 1.175 446 A CA 1.497 53.599 52.037 0.109 0.000 0.627 446 A CB -0.596 18.463 19.000 0.099 0.000 0.815 446 A HN 0.309 nan 8.150 nan 0.000 0.443 447 K N -0.319 120.121 120.400 0.067 0.000 2.155 447 K HA 0.006 4.327 4.320 0.001 0.000 0.203 447 K C 2.161 178.789 176.600 0.046 0.000 1.052 447 K CA 1.237 57.586 56.287 0.102 0.000 0.948 447 K CB -0.050 32.547 32.500 0.162 0.000 0.728 447 K HN 0.388 nan 8.250 nan 0.000 0.448 448 S N -0.094 115.636 115.700 0.050 0.000 2.436 448 S HA -0.073 4.398 4.470 0.001 0.000 0.228 448 S C 1.874 176.488 174.600 0.023 0.000 1.014 448 S CA 0.902 59.132 58.200 0.051 0.000 0.950 448 S CB -0.002 63.245 63.200 0.077 0.000 0.784 448 S HN 0.278 nan 8.310 nan 0.000 0.504 449 S N 1.393 117.103 115.700 0.018 0.000 2.357 449 S HA 0.062 4.533 4.470 0.001 0.000 0.221 449 S C 1.891 176.445 174.600 -0.078 0.000 1.031 449 S CA 0.844 59.047 58.200 0.005 0.000 0.982 449 S CB -0.270 62.955 63.200 0.040 0.000 0.853 449 S HN 0.430 nan 8.310 nan 0.000 0.458 450 M N 0.949 120.427 119.600 -0.204 0.000 2.279 450 M HA -0.061 4.420 4.480 0.001 0.000 0.264 450 M C 2.296 178.279 176.300 -0.528 0.000 1.062 450 M CA 1.217 56.252 55.300 -0.442 0.000 1.099 450 M CB -0.310 31.806 32.600 -0.808 0.000 1.394 450 M HN 0.290 nan 8.290 nan 0.000 0.426 451 K N 0.483 120.657 120.400 -0.377 0.000 2.103 451 K HA -0.164 4.157 4.320 0.001 0.000 0.207 451 K C 1.780 178.391 176.600 0.017 0.000 1.048 451 K CA 1.141 57.382 56.287 -0.075 0.000 0.930 451 K CB 0.214 32.755 32.500 0.068 0.000 0.716 451 K HN 0.136 nan 8.250 nan 0.000 0.444 452 K N 0.097 120.495 120.400 -0.005 0.000 2.284 452 K HA 0.057 4.378 4.320 0.001 0.000 0.198 452 K C 1.836 178.450 176.600 0.023 0.000 1.048 452 K CA 0.543 56.844 56.287 0.023 0.000 0.987 452 K CB 0.335 32.848 32.500 0.021 0.000 0.800 452 K HN 0.216 nan 8.250 nan 0.000 0.486 453 L N -0.594 120.633 121.223 0.006 0.000 2.554 453 L HA 0.069 4.409 4.340 0.001 0.000 0.225 453 L C 1.968 178.868 176.870 0.049 0.000 1.104 453 L CA 0.039 54.888 54.840 0.015 0.000 0.866 453 L CB -0.224 41.836 42.059 0.002 0.000 1.047 453 L HN -0.018 nan 8.230 nan 0.000 0.468 454 Y N 1.680 121.937 120.300 -0.071 0.000 2.256 454 Y HA -0.289 4.262 4.550 0.001 0.000 0.288 454 Y C 2.827 178.749 175.900 0.036 0.000 1.155 454 Y CA 1.304 59.396 58.100 -0.013 0.000 1.203 454 Y CB -0.207 38.272 38.460 0.032 0.000 0.980 454 Y HN 0.280 nan 8.280 nan 0.000 0.530 455 S N -0.824 114.858 115.700 -0.030 0.000 2.469 455 S HA -0.217 4.254 4.470 0.001 0.000 0.238 455 S C 1.547 176.080 174.600 -0.112 0.000 0.998 455 S CA 1.267 59.417 58.200 -0.083 0.000 0.957 455 S CB -0.471 62.729 63.200 -0.001 0.000 0.764 455 S HN 0.663 nan 8.310 nan 0.000 0.514 456 Q N 0.627 120.370 119.800 -0.094 0.000 2.403 456 Q HA 0.216 4.557 4.340 0.001 0.000 0.203 456 Q C -0.393 175.544 176.000 -0.104 0.000 0.932 456 Q CA 0.059 55.816 55.803 -0.078 0.000 0.945 456 Q CB 0.202 28.912 28.738 -0.046 0.000 1.045 456 Q HN 0.414 nan 8.270 nan 0.000 0.511 457 V N 1.714 121.519 119.914 -0.183 0.000 2.432 457 V HA 0.055 4.176 4.120 0.001 0.000 0.271 457 V C 1.013 177.028 176.094 -0.132 0.000 1.046 457 V CA 0.652 62.855 62.300 -0.162 0.000 0.945 457 V CB 1.044 32.737 31.823 -0.215 0.000 0.992 457 V HN 0.362 nan 8.190 nan 0.000 0.471 458 T N -0.824 113.691 114.554 -0.065 0.000 3.010 458 T HA 0.200 4.550 4.350 0.001 0.000 0.253 458 T C 0.176 174.886 174.700 0.016 0.000 0.939 458 T CA 0.204 62.290 62.100 -0.024 0.000 0.910 458 T CB 0.451 69.299 68.868 -0.033 0.000 1.226 458 T HN 0.682 nan 8.240 nan 0.000 0.508 459 D N -0.100 120.265 120.400 -0.058 0.000 2.798 459 D HA 0.378 5.019 4.640 0.001 0.000 0.308 459 D C 1.358 177.335 176.300 -0.539 0.000 1.187 459 D CA -0.122 53.800 54.000 -0.131 0.000 1.033 459 D CB 0.841 41.584 40.800 -0.095 0.000 1.445 459 D HN 0.046 nan 8.370 nan 0.000 0.550 460 G N -0.440 107.897 108.800 -0.772 0.000 2.422 460 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 460 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 460 G C 0.997 175.614 174.900 -0.472 0.000 1.146 460 G CA 0.828 45.318 45.100 -1.018 0.000 0.769 460 G HN 0.490 nan 8.290 nan 0.000 0.547 461 D N 0.596 120.825 120.400 -0.284 0.000 2.117 461 D HA -0.105 4.536 4.640 0.001 0.000 0.198 461 D C 3.011 179.229 176.300 -0.138 0.000 0.982 461 D CA 1.548 55.446 54.000 -0.169 0.000 0.828 461 D CB -0.069 40.659 40.800 -0.121 0.000 0.967 461 D HN 0.443 nan 8.370 nan 0.000 0.464 462 S N -0.154 115.463 115.700 -0.139 0.000 2.387 462 S HA -0.037 4.434 4.470 0.001 0.000 0.226 462 S C 2.236 176.793 174.600 -0.071 0.000 1.026 462 S CA 1.257 59.402 58.200 -0.093 0.000 0.972 462 S CB -0.671 62.478 63.200 -0.084 0.000 0.814 462 S HN 0.201 nan 8.310 nan 0.000 0.477 463 G N 2.136 110.874 108.800 -0.104 0.000 2.421 463 G HA2 -0.129 3.832 3.960 0.001 0.000 0.216 463 G HA3 -0.129 3.832 3.960 0.001 0.000 0.216 463 G C 1.389 176.297 174.900 0.013 0.000 1.171 463 G CA 1.016 46.111 45.100 -0.009 0.000 0.775 463 G HN 0.484 nan 8.290 nan 0.000 0.543 464 L N 0.543 121.737 121.223 -0.049 0.000 2.083 464 L HA 0.078 4.419 4.340 0.001 0.000 0.209 464 L C 2.656 179.523 176.870 -0.005 0.000 1.083 464 L CA 1.987 56.818 54.840 -0.014 0.000 0.752 464 L CB -0.488 41.542 42.059 -0.049 0.000 0.899 464 L HN 0.215 nan 8.230 nan 0.000 0.433 465 R N -0.922 119.562 120.500 -0.026 0.000 2.062 465 R HA -0.120 4.221 4.340 0.001 0.000 0.231 465 R C 2.100 178.401 176.300 0.003 0.000 1.136 465 R CA 1.961 58.047 56.100 -0.022 0.000 0.948 465 R CB -0.374 29.901 30.300 -0.041 0.000 0.845 465 R HN 0.353 nan 8.270 nan 0.000 0.430 466 V N 1.314 121.237 119.914 0.015 0.000 2.332 466 V HA -0.260 3.861 4.120 0.001 0.000 0.248 466 V C 2.538 178.663 176.094 0.052 0.000 1.055 466 V CA 1.931 64.252 62.300 0.035 0.000 1.038 466 V CB -0.845 31.014 31.823 0.060 0.000 0.651 466 V HN 0.527 nan 8.190 nan 0.000 0.450 467 A N -0.145 122.716 122.820 0.068 0.000 1.883 467 A HA -0.170 4.151 4.320 0.001 0.000 0.217 467 A C 2.377 180.007 177.584 0.076 0.000 1.186 467 A CA 2.184 54.269 52.037 0.080 0.000 0.624 467 A CB -0.716 18.339 19.000 0.091 0.000 0.822 467 A HN 0.354 nan 8.150 nan 0.000 0.444 468 V N -0.188 119.766 119.914 0.066 0.000 2.515 468 V HA -0.225 3.896 4.120 0.001 0.000 0.250 468 V C 2.435 178.596 176.094 0.112 0.000 1.058 468 V CA 2.195 64.545 62.300 0.084 0.000 1.064 468 V CB -0.647 31.211 31.823 0.057 0.000 0.675 468 V HN 0.737 nan 8.190 nan 0.000 0.461 469 E N 0.140 120.387 120.200 0.078 0.000 2.107 469 E HA -0.148 4.203 4.350 0.001 0.000 0.191 469 E C 2.280 178.964 176.600 0.139 0.000 0.982 469 E CA 1.060 57.517 56.400 0.095 0.000 0.809 469 E CB -0.180 29.539 29.700 0.032 0.000 0.756 469 E HN 0.572 nan 8.360 nan 0.000 0.459 470 A N 0.657 123.534 122.820 0.095 0.000 1.933 470 A HA -0.158 4.163 4.320 0.001 0.000 0.218 470 A C 2.016 179.663 177.584 0.105 0.000 1.175 470 A CA 0.945 53.032 52.037 0.083 0.000 0.628 470 A CB -0.426 18.605 19.000 0.051 0.000 0.814 470 A HN 0.283 nan 8.150 nan 0.000 0.444 471 L N -2.072 119.220 121.223 0.114 0.000 2.217 471 L HA -0.037 4.303 4.340 0.001 0.000 0.211 471 L C 2.198 179.131 176.870 0.105 0.000 1.107 471 L CA 1.497 56.400 54.840 0.104 0.000 0.783 471 L CB -1.025 41.096 42.059 0.104 0.000 0.919 471 L HN 0.591 nan 8.230 nan 0.000 0.442 472 Y N 0.160 120.479 120.300 0.031 0.000 2.184 472 Y HA -0.207 4.343 4.550 0.001 0.000 0.290 472 Y C 2.335 178.237 175.900 0.003 0.000 1.129 472 Y CA 1.711 59.823 58.100 0.019 0.000 1.144 472 Y CB -0.029 38.444 38.460 0.021 0.000 0.995 472 Y HN 0.212 nan 8.280 nan 0.000 0.513 473 D N -0.019 120.451 120.400 0.117 0.000 2.178 473 D HA -0.161 4.480 4.640 0.001 0.000 0.201 473 D C 2.169 178.444 176.300 -0.041 0.000 0.980 473 D CA 1.255 55.274 54.000 0.032 0.000 0.842 473 D CB -0.274 40.584 40.800 0.097 0.000 0.948 473 D HN 0.498 nan 8.370 nan 0.000 0.472 474 A N 1.117 123.951 122.820 0.024 0.000 1.873 474 A HA -0.004 4.316 4.320 0.001 0.000 0.215 474 A C 2.319 179.870 177.584 -0.054 0.000 1.186 474 A CA 1.927 54.007 52.037 0.072 0.000 0.616 474 A CB -0.605 18.461 19.000 0.110 0.000 0.823 474 A HN 0.222 nan 8.150 nan 0.000 0.442 475 A N -0.537 122.214 122.820 -0.115 0.000 2.015 475 A HA -0.128 4.193 4.320 0.001 0.000 0.219 475 A C 1.788 179.215 177.584 -0.262 0.000 1.163 475 A CA 1.959 53.891 52.037 -0.174 0.000 0.646 475 A CB -0.523 18.365 19.000 -0.187 0.000 0.806 475 A HN 0.483 nan 8.150 nan 0.000 0.448 476 D N -0.099 120.095 120.400 -0.343 0.000 2.144 476 D HA -0.094 4.547 4.640 0.001 0.000 0.200 476 D C 0.942 177.046 176.300 -0.327 0.000 0.978 476 D CA 1.267 55.061 54.000 -0.343 0.000 0.833 476 D CB -0.041 40.561 40.800 -0.330 0.000 0.961 476 D HN 0.391 nan 8.370 nan 0.000 0.470 477 D N -0.720 119.402 120.400 -0.463 0.000 2.379 477 D HA 0.034 4.675 4.640 0.001 0.000 0.208 477 D C -0.343 175.599 176.300 -0.596 0.000 1.065 477 D CA 0.163 53.718 54.000 -0.741 0.000 0.848 477 D CB 0.579 40.474 40.800 -1.509 0.000 0.949 477 D HN 0.200 nan 8.370 nan 0.000 0.509 478 D N -0.197 120.034 120.400 -0.282 0.000 2.620 478 D HA 0.057 4.698 4.640 0.001 0.000 0.252 478 D C 1.127 177.398 176.300 -0.047 0.000 1.207 478 D CA -0.479 53.497 54.000 -0.040 0.000 0.884 478 D CB 1.530 42.428 40.800 0.164 0.000 1.262 478 D HN -0.201 nan 8.370 nan 0.000 0.552 479 S N 2.507 118.186 115.700 -0.036 0.000 2.474 479 S HA -0.093 4.378 4.470 0.001 0.000 0.235 479 S C 1.759 176.347 174.600 -0.021 0.000 0.997 479 S CA 0.720 58.897 58.200 -0.038 0.000 0.949 479 S CB -0.089 63.092 63.200 -0.032 0.000 0.766 479 S HN 0.446 nan 8.310 nan 0.000 0.517 480 A N 0.772 123.592 122.820 -0.000 0.000 2.169 480 A HA 0.297 4.618 4.320 0.001 0.000 0.212 480 A C 1.086 178.670 177.584 0.001 0.000 1.153 480 A CA 0.440 52.479 52.037 0.004 0.000 0.756 480 A CB -0.335 18.675 19.000 0.017 0.000 0.813 480 A HN 0.464 nan 8.150 nan 0.000 0.471 481 T N 0.658 115.211 114.554 -0.002 0.000 2.795 481 T HA 0.510 4.861 4.350 0.001 0.000 0.282 481 T C 0.318 174.996 174.700 -0.035 0.000 0.980 481 T CA 0.056 62.152 62.100 -0.006 0.000 1.012 481 T CB 1.492 70.367 68.868 0.013 0.000 0.936 481 T HN 0.313 nan 8.240 nan 0.000 0.457 482 G N 1.692 110.472 108.800 -0.033 0.000 2.325 482 G HA2 0.548 4.509 3.960 0.001 0.000 0.298 482 G HA3 0.548 4.509 3.960 0.001 0.000 0.298 482 G C 0.430 175.297 174.900 -0.056 0.000 1.134 482 G CA -0.631 44.439 45.100 -0.050 0.000 0.876 482 G HN 0.867 nan 8.290 nan 0.000 0.452 483 G N 1.939 110.685 108.800 -0.089 0.000 2.580 483 G HA2 0.613 4.574 3.960 0.001 0.000 0.278 483 G HA3 0.613 4.574 3.960 0.001 0.000 0.278 483 G C -2.084 172.792 174.900 -0.041 0.000 1.212 483 G CA -1.055 43.995 45.100 -0.084 0.000 0.939 483 G HN 0.571 nan 8.290 nan 0.000 0.513 484 P HA 0.104 nan 4.420 nan 0.000 0.266 484 P C -1.036 176.148 177.300 -0.194 0.000 1.215 484 P CA -0.043 63.020 63.100 -0.062 0.000 0.763 484 P CB 1.177 33.013 31.700 0.225 0.000 0.806 485 D N 3.691 123.853 120.400 -0.397 0.000 2.456 485 D HA 0.090 4.731 4.640 0.001 0.000 0.219 485 D C 0.916 176.983 176.300 -0.389 0.000 1.126 485 D CA -0.438 53.382 54.000 -0.299 0.000 0.890 485 D CB 0.421 41.077 40.800 -0.241 0.000 1.025 485 D HN -0.005 nan 8.370 nan 0.000 0.511 486 L N 3.796 124.908 121.223 -0.184 0.000 2.291 486 L HA -0.070 4.271 4.340 0.001 0.000 0.214 486 L C 2.306 179.162 176.870 -0.022 0.000 1.120 486 L CA 0.696 55.510 54.840 -0.044 0.000 0.799 486 L CB -0.349 41.752 42.059 0.070 0.000 0.925 486 L HN 0.338 nan 8.230 nan 0.000 0.446 487 V N -0.752 119.133 119.914 -0.049 0.000 2.323 487 V HA -0.197 3.924 4.120 0.001 0.000 0.244 487 V C 2.428 178.502 176.094 -0.033 0.000 1.041 487 V CA 1.545 63.828 62.300 -0.027 0.000 1.025 487 V CB -0.435 31.371 31.823 -0.028 0.000 0.656 487 V HN 0.383 nan 8.190 nan 0.000 0.451 488 R N -0.193 120.265 120.500 -0.069 0.000 2.276 488 R HA 0.230 4.571 4.340 0.001 0.000 0.196 488 R C 1.529 177.795 176.300 -0.056 0.000 0.961 488 R CA 0.674 56.739 56.100 -0.058 0.000 1.024 488 R CB 0.194 30.452 30.300 -0.070 0.000 0.940 488 R HN 0.596 nan 8.270 nan 0.000 0.480 489 G N 1.845 110.581 108.800 -0.106 0.000 2.182 489 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 489 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 489 G C -0.012 174.803 174.900 -0.142 0.000 1.042 489 G CA -0.151 44.935 45.100 -0.023 0.000 0.775 489 G HN 0.222 nan 8.290 nan 0.000 0.501 490 I N -0.021 120.288 120.570 -0.435 0.000 2.321 490 I HA 0.662 4.833 4.170 0.001 0.000 0.291 490 I C 0.056 175.790 176.117 -0.637 0.000 0.998 490 I CA -0.850 60.258 61.300 -0.320 0.000 1.227 490 I CB 0.844 38.739 38.000 -0.175 0.000 1.368 490 I HN -0.024 nan 8.210 nan 0.000 0.466 491 F N 5.752 125.710 119.950 0.014 0.000 2.611 491 F HA 0.574 5.102 4.527 0.001 0.000 0.324 491 F C -2.252 173.557 175.800 0.014 0.000 1.061 491 F CA -2.555 55.457 58.000 0.019 0.000 0.954 491 F CB 1.013 40.023 39.000 0.017 0.000 1.301 491 F HN 0.197 nan 8.300 nan 0.000 0.482 492 P HA 0.108 nan 4.420 nan 0.000 0.268 492 P C -0.523 176.837 177.300 0.100 0.000 1.208 492 P CA -0.118 63.052 63.100 0.117 0.000 0.777 492 P CB 0.422 32.192 31.700 0.117 0.000 0.875 493 T N -0.756 113.826 114.554 0.047 0.000 2.934 493 T HA 0.794 5.145 4.350 0.001 0.000 0.283 493 T C -0.437 174.274 174.700 0.018 0.000 1.005 493 T CA -0.710 61.402 62.100 0.021 0.000 1.041 493 T CB 1.342 70.191 68.868 -0.031 0.000 1.042 493 T HN 0.456 nan 8.240 nan 0.000 0.505 494 A N 1.041 123.870 122.820 0.016 0.000 2.606 494 A HA 0.755 5.076 4.320 0.001 0.000 0.293 494 A C -1.270 176.331 177.584 0.028 0.000 1.082 494 A CA -0.825 51.229 52.037 0.028 0.000 0.685 494 A CB 1.746 20.769 19.000 0.039 0.000 1.284 494 A HN 0.934 nan 8.150 nan 0.000 0.408 495 V N 1.297 121.241 119.914 0.050 0.000 2.841 495 V HA 0.617 4.738 4.120 0.001 0.000 0.310 495 V C -0.848 175.299 176.094 0.090 0.000 1.090 495 V CA -0.357 61.978 62.300 0.059 0.000 0.930 495 V CB 1.888 33.751 31.823 0.067 0.000 1.014 495 V HN 0.850 nan 8.190 nan 0.000 0.425 496 I N 4.837 125.460 120.570 0.088 0.000 2.498 496 I HA 0.646 4.817 4.170 0.001 0.000 0.290 496 I C -1.334 174.852 176.117 0.114 0.000 1.032 496 I CA -0.607 60.776 61.300 0.139 0.000 1.073 496 I CB 1.554 39.627 38.000 0.122 0.000 1.251 496 I HN 0.573 nan 8.210 nan 0.000 0.426 497 I N 6.949 127.605 120.570 0.143 0.000 2.466 497 I HA 0.463 4.633 4.170 0.001 0.000 0.289 497 I C -1.272 174.851 176.117 0.010 0.000 1.026 497 I CA -0.483 60.862 61.300 0.075 0.000 1.078 497 I CB 1.689 39.769 38.000 0.133 0.000 1.249 497 I HN 0.536 nan 8.210 nan 0.000 0.429 498 D N 4.643 124.947 120.400 -0.161 0.000 2.837 498 D HA 0.438 5.079 4.640 0.001 0.000 0.294 498 D C 0.772 176.561 176.300 -0.851 0.000 1.158 498 D CA -0.621 53.085 54.000 -0.489 0.000 1.073 498 D CB 0.833 41.534 40.800 -0.165 0.000 1.419 498 D HN 0.358 nan 8.370 nan 0.000 0.584 499 A N -0.685 121.576 122.820 -0.932 0.000 2.131 499 A HA -0.124 4.197 4.320 0.001 0.000 0.220 499 A C 1.067 178.615 177.584 -0.061 0.000 1.158 499 A CA 1.447 53.178 52.037 -0.510 0.000 0.665 499 A CB -0.678 18.203 19.000 -0.197 0.000 0.795 499 A HN 0.499 nan 8.150 nan 0.000 0.460 500 D N -0.892 119.447 120.400 -0.102 0.000 2.349 500 D HA 0.358 4.999 4.640 0.001 0.000 0.214 500 D C 1.031 177.242 176.300 -0.148 0.000 1.063 500 D CA 1.196 55.162 54.000 -0.056 0.000 0.847 500 D CB 0.340 41.109 40.800 -0.052 0.000 0.933 500 D HN 0.579 nan 8.370 nan 0.000 0.513 501 G N 0.646 109.288 108.800 -0.263 0.000 2.525 501 G HA2 0.101 4.062 3.960 0.001 0.000 0.685 501 G HA3 0.101 4.062 3.960 0.001 0.000 0.685 501 G C -0.703 174.035 174.900 -0.270 0.000 1.290 501 G CA -0.507 44.275 45.100 -0.530 0.000 0.915 501 G HN 0.307 nan 8.290 nan 0.000 0.548 502 A N -0.921 121.750 122.820 -0.248 0.000 2.320 502 A HA 0.812 5.133 4.320 0.001 0.000 0.287 502 A C 0.327 177.875 177.584 -0.059 0.000 1.181 502 A CA 0.309 52.293 52.037 -0.088 0.000 0.831 502 A CB 1.293 20.270 19.000 -0.038 0.000 1.102 502 A HN 2.326 nan 8.150 nan 0.000 0.513 503 V N 3.237 123.140 119.914 -0.018 0.000 2.709 503 V HA 0.369 4.490 4.120 0.001 0.000 0.308 503 V C -1.064 175.037 176.094 0.012 0.000 1.062 503 V CA -0.927 61.367 62.300 -0.009 0.000 0.901 503 V CB 1.972 33.784 31.823 -0.018 0.000 1.003 503 V HN 0.907 nan 8.190 nan 0.000 0.425 504 D N 4.317 124.725 120.400 0.014 0.000 2.383 504 D HA 0.203 4.844 4.640 0.001 0.000 0.252 504 D C -0.018 176.288 176.300 0.010 0.000 1.166 504 D CA 0.332 54.343 54.000 0.017 0.000 0.879 504 D CB 1.811 42.623 40.800 0.020 0.000 1.164 504 D HN 0.420 nan 8.370 nan 0.000 0.462 505 V N 5.966 125.886 119.914 0.010 0.000 2.572 505 V HA 0.089 4.210 4.120 0.001 0.000 0.291 505 V C -1.584 174.507 176.094 -0.005 0.000 1.039 505 V CA -1.138 61.162 62.300 0.000 0.000 1.055 505 V CB 0.666 32.490 31.823 0.001 0.000 0.969 505 V HN 0.444 nan 8.190 nan 0.000 0.482 506 P HA 0.063 nan 4.420 nan 0.000 0.268 506 P C 0.728 178.012 177.300 -0.027 0.000 1.204 506 P CA -0.040 63.050 63.100 -0.016 0.000 0.768 506 P CB 0.924 32.610 31.700 -0.022 0.000 0.842 507 E N 2.510 122.706 120.200 -0.008 0.000 2.147 507 E HA -0.262 4.089 4.350 0.001 0.000 0.199 507 E C 1.720 178.257 176.600 -0.105 0.000 1.005 507 E CA 2.132 58.532 56.400 0.000 0.000 0.810 507 E CB -0.081 29.660 29.700 0.068 0.000 0.736 507 E HN 0.561 nan 8.360 nan 0.000 0.460 508 S N -0.000 115.640 115.700 -0.099 0.000 2.382 508 S HA -0.166 4.304 4.470 0.001 0.000 0.228 508 S C 2.037 176.527 174.600 -0.184 0.000 1.027 508 S CA 1.043 59.154 58.200 -0.149 0.000 0.991 508 S CB -0.255 62.895 63.200 -0.084 0.000 0.823 508 S HN 0.228 nan 8.310 nan 0.000 0.469 509 R N 0.177 120.598 120.500 -0.131 0.000 2.236 509 R HA 0.301 4.642 4.340 0.001 0.000 0.208 509 R C 1.835 178.047 176.300 -0.146 0.000 1.036 509 R CA 0.741 56.767 56.100 -0.123 0.000 1.001 509 R CB -0.209 30.042 30.300 -0.081 0.000 0.896 509 R HN 0.512 nan 8.270 nan 0.000 0.464 510 I N -0.374 120.092 120.570 -0.174 0.000 2.585 510 I HA -0.077 4.093 4.170 0.001 0.000 0.254 510 I C 2.305 178.218 176.117 -0.339 0.000 1.129 510 I CA 0.680 61.886 61.300 -0.157 0.000 1.455 510 I CB -0.077 37.898 38.000 -0.043 0.000 1.111 510 I HN 0.129 nan 8.210 nan 0.000 0.433 511 A N 0.304 122.691 122.820 -0.721 0.000 1.933 511 A HA -0.265 4.056 4.320 0.001 0.000 0.218 511 A C 2.315 179.576 177.584 -0.539 0.000 1.175 511 A CA 1.886 53.146 52.037 -1.296 0.000 0.628 511 A CB -0.589 17.540 19.000 -1.452 0.000 0.814 511 A HN 0.475 nan 8.150 nan 0.000 0.444 512 E N -0.144 119.857 120.200 -0.332 0.000 2.077 512 E HA -0.158 4.193 4.350 0.001 0.000 0.193 512 E C 1.928 178.443 176.600 -0.143 0.000 0.989 512 E CA 1.161 57.448 56.400 -0.188 0.000 0.800 512 E CB -0.178 29.435 29.700 -0.144 0.000 0.746 512 E HN 0.647 nan 8.360 nan 0.000 0.452 513 L N 0.255 121.395 121.223 -0.139 0.000 2.156 513 L HA -0.092 4.249 4.340 0.001 0.000 0.208 513 L C 2.636 179.457 176.870 -0.083 0.000 1.095 513 L CA 0.881 55.664 54.840 -0.095 0.000 0.770 513 L CB -0.349 41.666 42.059 -0.074 0.000 0.914 513 L HN 0.166 nan 8.230 nan 0.000 0.439 514 A N 0.077 122.859 122.820 -0.063 0.000 1.898 514 A HA -0.163 4.158 4.320 0.001 0.000 0.216 514 A C 2.400 179.970 177.584 -0.022 0.000 1.181 514 A CA 1.156 53.204 52.037 0.018 0.000 0.620 514 A CB -0.399 18.747 19.000 0.243 0.000 0.819 514 A HN 0.270 nan 8.150 nan 0.000 0.442 515 R N -0.508 119.978 120.500 -0.023 0.000 2.105 515 R HA -0.123 4.218 4.340 0.001 0.000 0.239 515 R C 2.419 178.682 176.300 -0.061 0.000 1.135 515 R CA 1.236 57.324 56.100 -0.021 0.000 0.967 515 R CB -0.466 29.818 30.300 -0.027 0.000 0.861 515 R HN 0.526 nan 8.270 nan 0.000 0.442 516 A N 0.954 123.725 122.820 -0.082 0.000 1.930 516 A HA -0.109 4.212 4.320 0.001 0.000 0.217 516 A C 2.109 179.621 177.584 -0.119 0.000 1.175 516 A CA 1.090 53.074 52.037 -0.088 0.000 0.627 516 A CB -0.298 18.653 19.000 -0.083 0.000 0.815 516 A HN 0.165 nan 8.150 nan 0.000 0.443 517 I N -0.553 119.911 120.570 -0.177 0.000 2.286 517 I HA -0.173 3.998 4.170 0.001 0.000 0.245 517 I C 2.223 178.139 176.117 -0.335 0.000 1.104 517 I CA 0.924 62.059 61.300 -0.275 0.000 1.397 517 I CB -0.177 37.589 38.000 -0.390 0.000 1.072 517 I HN 0.273 nan 8.210 nan 0.000 0.417 518 I N 0.592 120.971 120.570 -0.318 0.000 2.226 518 I HA -0.283 3.888 4.170 0.001 0.000 0.245 518 I C 2.235 178.292 176.117 -0.100 0.000 1.100 518 I CA 1.605 62.779 61.300 -0.210 0.000 1.374 518 I CB -0.270 37.680 38.000 -0.084 0.000 1.057 518 I HN 0.239 nan 8.210 nan 0.000 0.413 519 E N -0.246 119.905 120.200 -0.081 0.000 2.208 519 E HA -0.160 4.191 4.350 0.001 0.000 0.193 519 E C 2.160 178.729 176.600 -0.052 0.000 0.988 519 E CA 1.047 57.417 56.400 -0.050 0.000 0.828 519 E CB -0.019 29.657 29.700 -0.040 0.000 0.763 519 E HN 0.269 nan 8.360 nan 0.000 0.478 520 S N 0.235 115.890 115.700 -0.074 0.000 2.481 520 S HA -0.039 4.432 4.470 0.001 0.000 0.231 520 S C 1.655 176.225 174.600 -0.051 0.000 0.996 520 S CA 0.673 58.835 58.200 -0.063 0.000 0.942 520 S CB 0.098 63.252 63.200 -0.076 0.000 0.768 520 S HN 0.137 nan 8.310 nan 0.000 0.520 521 R N 0.468 120.934 120.500 -0.057 0.000 2.308 521 R HA 0.322 4.663 4.340 0.001 0.000 0.202 521 R C 0.745 177.042 176.300 -0.004 0.000 0.898 521 R CA -0.074 56.011 56.100 -0.024 0.000 1.046 521 R CB 0.216 30.507 30.300 -0.014 0.000 1.026 521 R HN 0.221 nan 8.270 nan 0.000 0.512 522 S N 0.000 115.694 115.700 -0.010 0.000 2.498 522 S HA 0.000 4.471 4.470 0.001 0.000 0.327 522 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 522 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517