REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h6i_1_P DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL 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 0.000 174.731 174.700 0.051 0.000 1.109 302 T CA 0.000 62.131 62.100 0.051 0.000 1.349 302 T CB 0.000 68.909 68.868 0.068 0.000 0.612 303 I N 3.204 123.807 120.570 0.054 0.000 2.509 303 I HA 0.740 4.910 4.170 0.000 0.000 0.293 303 I C 0.197 176.358 176.117 0.074 0.000 1.020 303 I CA -1.133 60.203 61.300 0.060 0.000 1.088 303 I CB 1.570 39.604 38.000 0.058 0.000 1.267 303 I HN 0.620 nan 8.210 nan 0.000 0.430 304 V N 1.959 121.922 119.914 0.083 0.000 2.914 304 V HA 1.061 5.181 4.120 0.000 0.000 0.314 304 V C -0.446 175.715 176.094 0.112 0.000 1.084 304 V CA -0.700 61.658 62.300 0.098 0.000 0.963 304 V CB 1.854 33.733 31.823 0.093 0.000 1.025 304 V HN 0.964 nan 8.190 nan 0.000 0.432 305 A N 3.768 126.666 122.820 0.131 0.000 2.486 305 A HA 0.984 5.304 4.320 0.000 0.000 0.300 305 A C -1.157 176.530 177.584 0.173 0.000 1.048 305 A CA -0.581 51.543 52.037 0.145 0.000 0.696 305 A CB 1.743 20.823 19.000 0.133 0.000 1.278 305 A HN 2.230 nan 8.150 nan 0.000 0.405 306 L N -1.356 119.987 121.223 0.201 0.000 2.466 306 L HA 0.767 5.107 4.340 0.000 0.000 0.258 306 L C -0.764 176.275 176.870 0.282 0.000 0.973 306 L CA -0.786 54.206 54.840 0.254 0.000 0.826 306 L CB 1.543 43.798 42.059 0.326 0.000 1.372 306 L HN 0.509 nan 8.230 nan 0.000 0.409 307 K N 1.489 122.058 120.400 0.282 0.000 2.143 307 K HA 0.656 4.976 4.320 0.000 0.000 0.272 307 K C -1.407 175.394 176.600 0.335 0.000 1.001 307 K CA -0.472 55.942 56.287 0.210 0.000 0.915 307 K CB 1.288 33.862 32.500 0.124 0.000 1.047 307 K HN 0.738 nan 8.250 nan 0.000 0.458 308 Y N -0.586 119.816 120.300 0.169 0.000 2.609 308 Y HA 0.533 5.083 4.550 0.000 0.000 0.342 308 Y C -2.982 172.970 175.900 0.086 0.000 1.058 308 Y CA -3.717 54.446 58.100 0.106 0.000 1.055 308 Y CB 0.504 39.010 38.460 0.077 0.000 1.292 308 Y HN 0.395 nan 8.280 nan 0.000 0.476 309 P HA 0.186 nan 4.420 nan 0.000 0.262 309 P C 0.710 178.040 177.300 0.051 0.000 1.199 309 P CA 2.198 65.352 63.100 0.091 0.000 0.763 309 P CB 0.675 32.450 31.700 0.126 0.000 0.790 310 G N 2.005 110.786 108.800 -0.031 0.000 2.179 310 G HA2 -0.037 3.923 3.960 0.000 0.000 0.260 310 G HA3 -0.037 3.923 3.960 0.000 0.000 0.260 310 G C 0.391 175.220 174.900 -0.120 0.000 0.977 310 G CA -0.155 44.957 45.100 0.021 0.000 0.641 310 G HN 0.970 nan 8.290 nan 0.000 0.533 311 G N -2.488 105.914 108.800 -0.663 0.000 2.495 311 G HA2 0.675 4.635 3.960 0.000 0.000 0.294 311 G HA3 0.675 4.635 3.960 0.000 0.000 0.294 311 G C -1.523 172.899 174.900 -0.797 0.000 1.397 311 G CA 0.346 44.966 45.100 -0.800 0.000 0.790 311 G HN 1.456 nan 8.290 nan 0.000 0.486 312 V N -0.943 118.861 119.914 -0.182 0.000 3.007 312 V HA 0.854 4.974 4.120 0.000 0.000 0.311 312 V C -1.096 175.175 176.094 0.295 0.000 1.120 312 V CA -0.758 61.596 62.300 0.091 0.000 0.980 312 V CB 1.946 33.826 31.823 0.095 0.000 1.033 312 V HN 1.359 nan 8.190 nan 0.000 0.429 313 V N 7.313 127.410 119.914 0.305 0.000 2.709 313 V HA 0.738 4.859 4.120 0.000 0.000 0.308 313 V C -0.722 175.479 176.094 0.179 0.000 1.062 313 V CA -0.531 61.914 62.300 0.241 0.000 0.901 313 V CB 1.821 33.776 31.823 0.220 0.000 1.003 313 V HN 1.023 nan 8.190 nan 0.000 0.425 314 M N 6.515 126.201 119.600 0.142 0.000 2.326 314 M HA 0.897 5.377 4.480 0.000 0.000 0.306 314 M C -1.071 175.284 176.300 0.092 0.000 1.054 314 M CA -0.345 55.027 55.300 0.121 0.000 0.922 314 M CB 1.850 34.525 32.600 0.125 0.000 1.632 314 M HN 0.908 nan 8.290 nan 0.000 0.436 315 A N 2.965 125.835 122.820 0.083 0.000 2.475 315 A HA 0.954 5.274 4.320 0.000 0.000 0.301 315 A C -0.844 176.775 177.584 0.059 0.000 1.059 315 A CA -0.483 51.593 52.037 0.065 0.000 0.710 315 A CB 1.867 20.909 19.000 0.070 0.000 1.288 315 A HN 0.981 nan 8.150 nan 0.000 0.408 316 G N 0.940 109.766 108.800 0.043 0.000 2.620 316 G HA2 0.569 4.529 3.960 0.000 0.000 0.301 316 G HA3 0.569 4.529 3.960 0.000 0.000 0.301 316 G C -0.813 174.109 174.900 0.036 0.000 1.347 316 G CA -0.295 44.828 45.100 0.038 0.000 0.971 316 G HN 0.894 nan 8.290 nan 0.000 0.488 317 D N -0.077 120.344 120.400 0.036 0.000 2.380 317 D HA 0.139 4.779 4.640 0.000 0.000 0.254 317 D C 0.226 176.536 176.300 0.016 0.000 1.288 317 D CA -0.410 53.607 54.000 0.028 0.000 1.008 317 D CB 1.117 41.929 40.800 0.020 0.000 1.099 317 D HN 0.255 nan 8.370 nan 0.000 0.537 318 R N -0.744 119.759 120.500 0.005 0.000 2.508 318 R HA 0.174 4.514 4.340 0.000 0.000 0.300 318 R C 0.717 177.013 176.300 -0.006 0.000 0.970 318 R CA -0.426 55.673 56.100 -0.002 0.000 1.102 318 R CB -0.036 30.257 30.300 -0.012 0.000 1.246 318 R HN 0.467 nan 8.270 nan 0.000 0.539 319 R N 1.519 122.015 120.500 -0.007 0.000 2.532 319 R HA 0.327 4.667 4.340 0.000 0.000 0.272 319 R C -0.560 175.741 176.300 0.001 0.000 1.032 319 R CA -0.031 56.064 56.100 -0.009 0.000 1.089 319 R CB 0.973 31.264 30.300 -0.016 0.000 1.098 319 R HN 0.091 nan 8.270 nan 0.000 0.526 320 S N 0.552 116.252 115.700 0.000 0.000 2.546 320 S HA 0.477 4.947 4.470 0.000 0.000 0.272 320 S C -0.912 173.689 174.600 0.001 0.000 1.140 320 S CA -0.733 57.470 58.200 0.005 0.000 0.920 320 S CB 1.880 65.087 63.200 0.011 0.000 1.083 320 S HN 0.737 nan 8.310 nan 0.000 0.476 321 T N -0.563 113.992 114.554 0.002 0.000 2.916 321 T HA 0.688 5.038 4.350 0.000 0.000 0.292 321 T C -0.923 173.779 174.700 0.002 0.000 1.064 321 T CA -0.710 61.390 62.100 0.000 0.000 1.011 321 T CB 1.899 70.767 68.868 -0.001 0.000 1.152 321 T HN 0.775 nan 8.240 nan 0.000 0.510 322 Q N 0.627 120.428 119.800 0.001 0.000 2.616 322 Q HA 0.493 4.833 4.340 0.000 0.000 0.250 322 Q C 0.600 176.600 176.000 0.001 0.000 0.991 322 Q CA 0.248 56.052 55.803 0.002 0.000 0.707 322 Q CB 0.166 28.905 28.738 0.002 0.000 1.247 322 Q HN 1.403 nan 8.270 nan 0.000 0.491 323 G N 3.214 112.015 108.800 0.001 0.000 2.531 323 G HA2 -0.357 3.603 3.960 0.000 0.000 0.274 323 G HA3 -0.357 3.603 3.960 0.000 0.000 0.274 323 G C 0.439 175.339 174.900 -0.000 0.000 1.159 323 G CA 0.234 45.334 45.100 0.001 0.000 0.969 323 G HN 0.605 nan 8.290 nan 0.000 0.554 324 N N 0.801 119.499 118.700 -0.002 0.000 2.422 324 N HA 0.121 4.861 4.740 0.000 0.000 0.181 324 N C 1.174 176.680 175.510 -0.007 0.000 1.080 324 N CA 0.523 53.571 53.050 -0.004 0.000 0.893 324 N CB -0.092 38.392 38.487 -0.005 0.000 0.973 324 N HN 0.546 nan 8.380 nan 0.000 0.456 325 M N 1.054 120.651 119.600 -0.005 0.000 2.200 325 M HA 0.187 4.667 4.480 0.000 0.000 0.355 325 M C 0.085 176.380 176.300 -0.007 0.000 1.283 325 M CA 0.039 55.335 55.300 -0.007 0.000 1.124 325 M CB 1.104 33.701 32.600 -0.005 0.000 1.625 325 M HN -0.178 nan 8.290 nan 0.000 0.463 326 I N 2.809 123.372 120.570 -0.011 0.000 2.421 326 I HA -0.025 4.145 4.170 0.000 0.000 0.291 326 I C 1.117 177.229 176.117 -0.009 0.000 1.089 326 I CA 0.110 61.403 61.300 -0.012 0.000 1.354 326 I CB 0.654 38.643 38.000 -0.018 0.000 1.413 326 I HN 0.832 nan 8.210 nan 0.000 0.513 327 S N 3.505 119.202 115.700 -0.005 0.000 2.511 327 S HA 0.319 4.789 4.470 0.000 0.000 0.214 327 S C 0.636 175.235 174.600 -0.001 0.000 0.997 327 S CA -0.067 58.132 58.200 -0.002 0.000 0.908 327 S CB 0.577 63.778 63.200 0.002 0.000 0.803 327 S HN 0.702 nan 8.310 nan 0.000 0.504 328 G N 0.106 108.904 108.800 -0.003 0.000 2.759 328 G HA2 0.588 4.548 3.960 0.000 0.000 0.297 328 G HA3 0.588 4.548 3.960 0.000 0.000 0.297 328 G C -0.359 174.536 174.900 -0.009 0.000 1.434 328 G CA -0.915 44.184 45.100 -0.001 0.000 0.980 328 G HN 0.105 nan 8.290 nan 0.000 0.531 329 R N -0.210 120.282 120.500 -0.013 0.000 2.469 329 R HA 0.176 4.516 4.340 0.000 0.000 0.250 329 R C -0.103 176.182 176.300 -0.025 0.000 0.909 329 R CA 0.544 56.629 56.100 -0.026 0.000 1.050 329 R CB 0.934 31.213 30.300 -0.035 0.000 1.256 329 R HN 0.601 nan 8.270 nan 0.000 0.550 330 D N -0.417 119.978 120.400 -0.009 0.000 2.819 330 D HA 0.089 4.729 4.640 0.000 0.000 0.326 330 D C -0.343 175.964 176.300 0.013 0.000 1.408 330 D CA -0.360 53.639 54.000 -0.002 0.000 0.811 330 D CB 0.455 41.255 40.800 0.000 0.000 1.148 330 D HN -0.257 nan 8.370 nan 0.000 0.457 331 V N 1.037 120.961 119.914 0.015 0.000 2.655 331 V HA 0.165 4.285 4.120 0.000 0.000 0.300 331 V C 0.768 176.874 176.094 0.020 0.000 1.044 331 V CA -0.189 62.130 62.300 0.031 0.000 1.095 331 V CB 0.488 32.331 31.823 0.032 0.000 0.952 331 V HN 0.226 nan 8.190 nan 0.000 0.485 332 R N 4.200 124.715 120.500 0.026 0.000 2.295 332 R HA 0.430 4.770 4.340 0.000 0.000 0.324 332 R C 0.088 176.355 176.300 -0.055 0.000 0.968 332 R CA -0.559 55.500 56.100 -0.069 0.000 0.837 332 R CB 1.401 31.612 30.300 -0.148 0.000 1.133 332 R HN 0.636 nan 8.270 nan 0.000 0.450 333 K N 0.941 121.298 120.400 -0.071 0.000 2.360 333 K HA 0.153 4.473 4.320 0.000 0.000 0.196 333 K C 0.033 176.635 176.600 0.004 0.000 1.049 333 K CA 0.207 56.508 56.287 0.024 0.000 1.049 333 K CB 1.079 33.600 32.500 0.035 0.000 0.881 333 K HN 0.211 nan 8.250 nan 0.000 0.542 334 V N 1.864 121.674 119.914 -0.173 0.000 2.417 334 V HA 0.338 4.458 4.120 0.000 0.000 0.291 334 V C -1.034 174.869 176.094 -0.318 0.000 1.024 334 V CA -0.802 61.433 62.300 -0.108 0.000 0.861 334 V CB 0.555 32.348 31.823 -0.049 0.000 0.985 334 V HN 0.044 nan 8.190 nan 0.000 0.436 335 Y N 3.291 123.654 120.300 0.105 0.000 2.512 335 Y HA 0.587 5.137 4.550 0.000 0.000 0.348 335 Y C 0.187 176.156 175.900 0.114 0.000 0.990 335 Y CA -0.835 57.326 58.100 0.102 0.000 1.033 335 Y CB 1.995 40.518 38.460 0.106 0.000 1.259 335 Y HN 0.462 nan 8.280 nan 0.000 0.461 336 I N 2.263 122.981 120.570 0.248 0.000 2.471 336 I HA 0.049 4.219 4.170 0.000 0.000 0.286 336 I C 0.892 177.118 176.117 0.181 0.000 1.079 336 I CA 0.358 61.763 61.300 0.174 0.000 1.398 336 I CB 1.156 39.221 38.000 0.108 0.000 1.403 336 I HN 0.866 nan 8.210 nan 0.000 0.530 337 T N 0.043 114.702 114.554 0.175 0.000 2.990 337 T HA 0.153 4.503 4.350 0.000 0.000 0.249 337 T C 0.091 174.810 174.700 0.031 0.000 1.039 337 T CA -0.076 62.103 62.100 0.132 0.000 1.036 337 T CB 0.083 69.101 68.868 0.250 0.000 0.994 337 T HN 0.726 nan 8.240 nan 0.000 0.489 338 D N -0.377 120.054 120.400 0.051 0.000 2.779 338 D HA 0.164 4.805 4.640 0.000 0.000 0.331 338 D C -0.468 175.837 176.300 0.009 0.000 1.331 338 D CA -0.553 53.460 54.000 0.022 0.000 0.866 338 D CB 0.232 41.040 40.800 0.014 0.000 1.409 338 D HN -0.224 nan 8.370 nan 0.000 0.486 339 D N -1.065 119.310 120.400 -0.042 0.000 2.265 339 D HA -0.107 4.533 4.640 0.000 0.000 0.208 339 D C 0.364 176.377 176.300 -0.479 0.000 0.977 339 D CA 1.420 55.263 54.000 -0.263 0.000 0.871 339 D CB 0.025 40.620 40.800 -0.343 0.000 0.925 339 D HN 0.391 nan 8.370 nan 0.000 0.485 340 Y N -0.736 119.627 120.300 0.105 0.000 2.707 340 Y HA 0.160 4.710 4.550 0.000 0.000 0.249 340 Y C 0.467 176.492 175.900 0.208 0.000 1.166 340 Y CA -0.399 57.792 58.100 0.151 0.000 1.184 340 Y CB 0.857 39.423 38.460 0.178 0.000 1.240 340 Y HN -0.191 nan 8.280 nan 0.000 0.547 341 T N -1.695 113.027 114.554 0.280 0.000 2.883 341 T HA 0.912 5.262 4.350 0.000 0.000 0.301 341 T C -0.833 174.016 174.700 0.250 0.000 1.158 341 T CA -0.879 61.407 62.100 0.310 0.000 1.007 341 T CB 2.253 71.341 68.868 0.366 0.000 1.186 341 T HN 0.061 nan 8.240 nan 0.000 0.499 342 A N 1.479 124.461 122.820 0.270 0.000 2.486 342 A HA 0.885 5.205 4.320 0.000 0.000 0.300 342 A C -0.041 177.700 177.584 0.262 0.000 1.048 342 A CA -0.735 51.449 52.037 0.243 0.000 0.696 342 A CB 1.558 20.670 19.000 0.186 0.000 1.278 342 A HN 1.520 nan 8.150 nan 0.000 0.405 343 T N -0.810 113.909 114.554 0.276 0.000 2.885 343 T HA 0.815 5.165 4.350 0.000 0.000 0.285 343 T C 0.010 174.835 174.700 0.209 0.000 1.019 343 T CA -0.178 62.071 62.100 0.247 0.000 1.010 343 T CB 1.854 70.898 68.868 0.293 0.000 1.022 343 T HN 1.723 nan 8.240 nan 0.000 0.466 344 G N 1.858 110.742 108.800 0.141 0.000 2.687 344 G HA2 0.658 4.618 3.960 0.000 0.000 0.301 344 G HA3 0.658 4.618 3.960 0.000 0.000 0.301 344 G C -1.157 173.766 174.900 0.039 0.000 1.416 344 G CA -0.877 44.283 45.100 0.101 0.000 1.005 344 G HN 0.884 nan 8.290 nan 0.000 0.509 345 I N 1.630 122.216 120.570 0.027 0.000 2.498 345 I HA 0.413 4.583 4.170 0.000 0.000 0.290 345 I C 0.455 176.568 176.117 -0.008 0.000 1.032 345 I CA -1.109 60.165 61.300 -0.044 0.000 1.073 345 I CB 2.427 40.362 38.000 -0.107 0.000 1.251 345 I HN 0.580 nan 8.210 nan 0.000 0.426 346 A N 5.255 128.065 122.820 -0.017 0.000 3.091 346 A HA 0.675 4.995 4.320 0.000 0.000 0.264 346 A C 0.438 178.018 177.584 -0.006 0.000 1.673 346 A CA -0.030 52.008 52.037 0.001 0.000 1.362 346 A CB -0.699 18.305 19.000 0.007 0.000 1.137 346 A HN 0.951 nan 8.150 nan 0.000 0.617 347 G N -0.466 108.334 108.800 0.000 0.000 2.911 347 G HA2 0.587 4.547 3.960 0.000 0.000 0.299 347 G HA3 0.587 4.547 3.960 0.000 0.000 0.299 347 G C 0.088 175.000 174.900 0.020 0.000 1.283 347 G CA 0.240 45.341 45.100 0.001 0.000 0.805 347 G HN 0.688 nan 8.290 nan 0.000 0.548 348 T N -1.767 112.800 114.554 0.022 0.000 2.748 348 T HA 0.443 4.793 4.350 0.000 0.000 0.304 348 T C 1.856 176.589 174.700 0.055 0.000 1.041 348 T CA 0.860 62.979 62.100 0.032 0.000 1.033 348 T CB 1.140 70.023 68.868 0.026 0.000 0.995 348 T HN 1.349 nan 8.240 nan 0.000 0.536 349 A N 1.397 124.254 122.820 0.061 0.000 1.917 349 A HA 0.084 4.404 4.320 0.000 0.000 0.219 349 A C 2.690 180.330 177.584 0.094 0.000 1.182 349 A CA 2.151 54.243 52.037 0.093 0.000 0.633 349 A CB -1.606 17.441 19.000 0.078 0.000 0.819 349 A HN 1.279 nan 8.150 nan 0.000 0.448 350 A N -0.786 122.069 122.820 0.059 0.000 1.873 350 A HA 0.033 4.353 4.320 0.000 0.000 0.215 350 A C 2.254 179.869 177.584 0.051 0.000 1.186 350 A CA 1.748 53.812 52.037 0.044 0.000 0.616 350 A CB -0.936 18.082 19.000 0.031 0.000 0.823 350 A HN 0.393 nan 8.150 nan 0.000 0.442 351 V N -0.080 119.867 119.914 0.055 0.000 2.295 351 V HA -0.243 3.877 4.120 0.000 0.000 0.246 351 V C 3.081 179.235 176.094 0.101 0.000 1.049 351 V CA 1.962 64.301 62.300 0.064 0.000 1.024 351 V CB -1.264 30.576 31.823 0.028 0.000 0.648 351 V HN 0.616 nan 8.190 nan 0.000 0.447 352 A N -0.618 122.266 122.820 0.107 0.000 1.883 352 A HA -0.202 4.118 4.320 0.000 0.000 0.217 352 A C 2.461 180.149 177.584 0.174 0.000 1.186 352 A CA 2.276 54.420 52.037 0.178 0.000 0.624 352 A CB -0.797 18.341 19.000 0.230 0.000 0.822 352 A HN 0.339 nan 8.150 nan 0.000 0.444 353 V N -0.248 119.698 119.914 0.053 0.000 2.453 353 V HA -0.122 3.998 4.120 0.000 0.000 0.247 353 V C 2.382 178.376 176.094 -0.165 0.000 1.048 353 V CA 2.234 64.361 62.300 -0.289 0.000 1.049 353 V CB -0.496 31.167 31.823 -0.267 0.000 0.672 353 V HN 0.538 nan 8.190 nan 0.000 0.457 354 E N -0.480 119.704 120.200 -0.027 0.000 2.106 354 E HA -0.189 4.161 4.350 0.000 0.000 0.192 354 E C 1.927 178.537 176.600 0.017 0.000 0.984 354 E CA 1.473 57.867 56.400 -0.010 0.000 0.806 354 E CB -0.379 29.331 29.700 0.017 0.000 0.750 354 E HN 0.700 nan 8.360 nan 0.000 0.458 355 F N 1.479 121.400 119.950 -0.048 0.000 2.084 355 F HA -0.153 4.374 4.527 0.000 0.000 0.296 355 F C 2.317 178.120 175.800 0.005 0.000 1.111 355 F CA 1.564 59.545 58.000 -0.032 0.000 1.224 355 F CB -0.251 38.725 39.000 -0.041 0.000 0.991 355 F HN -0.004 nan 8.300 nan 0.000 0.471 356 A N 0.290 123.230 122.820 0.201 0.000 1.940 356 A HA -0.249 4.071 4.320 0.000 0.000 0.219 356 A C 2.290 179.881 177.584 0.012 0.000 1.176 356 A CA 1.927 54.054 52.037 0.150 0.000 0.631 356 A CB -0.885 18.188 19.000 0.121 0.000 0.814 356 A HN 0.482 nan 8.150 nan 0.000 0.446 357 R N -1.053 119.396 120.500 -0.084 0.000 2.066 357 R HA -0.104 4.236 4.340 0.000 0.000 0.232 357 R C 2.046 178.291 176.300 -0.091 0.000 1.131 357 R CA 1.614 57.656 56.100 -0.096 0.000 0.955 357 R CB -0.393 29.840 30.300 -0.111 0.000 0.851 357 R HN 0.423 nan 8.270 nan 0.000 0.432 358 L N 0.026 121.174 121.223 -0.125 0.000 2.083 358 L HA -0.167 4.173 4.340 0.000 0.000 0.209 358 L C 1.954 178.745 176.870 -0.131 0.000 1.083 358 L CA 1.709 56.457 54.840 -0.153 0.000 0.752 358 L CB -0.806 41.127 42.059 -0.211 0.000 0.899 358 L HN 0.238 nan 8.230 nan 0.000 0.433 359 Y N 0.094 120.207 120.300 -0.312 0.000 2.200 359 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 359 Y C 2.377 178.206 175.900 -0.118 0.000 1.137 359 Y CA 1.339 59.287 58.100 -0.253 0.000 1.163 359 Y CB -0.645 37.648 38.460 -0.278 0.000 0.988 359 Y HN 0.229 nan 8.280 nan 0.000 0.518 360 A N -0.869 121.872 122.820 -0.132 0.000 1.933 360 A HA -0.117 4.203 4.320 0.000 0.000 0.218 360 A C 2.383 179.887 177.584 -0.134 0.000 1.175 360 A CA 1.815 53.758 52.037 -0.157 0.000 0.628 360 A CB -1.244 17.725 19.000 -0.051 0.000 0.814 360 A HN 0.308 nan 8.150 nan 0.000 0.444 361 V N -0.113 119.737 119.914 -0.107 0.000 2.295 361 V HA -0.266 3.854 4.120 0.000 0.000 0.246 361 V C 2.545 178.595 176.094 -0.073 0.000 1.049 361 V CA 2.418 64.671 62.300 -0.079 0.000 1.024 361 V CB -0.634 31.133 31.823 -0.092 0.000 0.648 361 V HN 0.800 nan 8.190 nan 0.000 0.447 362 E N 0.115 120.242 120.200 -0.121 0.000 2.077 362 E HA -0.208 4.142 4.350 0.000 0.000 0.193 362 E C 2.148 178.721 176.600 -0.044 0.000 0.989 362 E CA 1.455 57.804 56.400 -0.084 0.000 0.800 362 E CB -0.202 29.442 29.700 -0.093 0.000 0.746 362 E HN 0.567 nan 8.360 nan 0.000 0.452 363 L N 0.313 121.417 121.223 -0.199 0.000 2.046 363 L HA -0.144 4.196 4.340 0.000 0.000 0.208 363 L C 2.677 179.552 176.870 0.008 0.000 1.077 363 L CA 1.622 56.368 54.840 -0.157 0.000 0.747 363 L CB -0.417 41.455 42.059 -0.312 0.000 0.896 363 L HN 0.267 nan 8.230 nan 0.000 0.432 364 E N -0.760 119.443 120.200 0.005 0.000 2.216 364 E HA -0.240 4.110 4.350 0.000 0.000 0.192 364 E C 2.064 178.719 176.600 0.091 0.000 0.988 364 E CA 0.565 56.990 56.400 0.043 0.000 0.834 364 E CB 0.130 29.840 29.700 0.017 0.000 0.772 364 E HN 0.450 nan 8.360 nan 0.000 0.479 365 H N -0.902 118.169 119.070 0.002 0.000 2.353 365 H HA -0.181 4.375 4.556 0.000 0.000 0.300 365 H C 1.743 177.087 175.328 0.025 0.000 1.090 365 H CA 2.144 58.194 56.048 0.005 0.000 1.327 365 H CB -0.251 29.512 29.762 0.001 0.000 1.383 365 H HN 0.268 nan 8.280 nan 0.000 0.508 366 Y N 1.077 121.395 120.300 0.030 0.000 2.163 366 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 366 Y C 2.683 178.550 175.900 -0.055 0.000 1.136 366 Y CA 2.033 60.111 58.100 -0.036 0.000 1.147 366 Y CB -0.203 38.252 38.460 -0.008 0.000 0.987 366 Y HN 0.371 nan 8.280 nan 0.000 0.509 367 E N 0.208 120.492 120.200 0.140 0.000 2.118 367 E HA -0.250 4.100 4.350 0.000 0.000 0.195 367 E C 1.933 178.497 176.600 -0.060 0.000 0.992 367 E CA 1.550 57.986 56.400 0.061 0.000 0.804 367 E CB -0.039 29.720 29.700 0.097 0.000 0.741 367 E HN 0.513 nan 8.360 nan 0.000 0.458 368 K N -0.118 120.233 120.400 -0.083 0.000 2.167 368 K HA -0.035 4.285 4.320 0.000 0.000 0.203 368 K C 2.240 178.736 176.600 -0.173 0.000 1.052 368 K CA 0.625 56.850 56.287 -0.105 0.000 0.956 368 K CB 0.080 32.531 32.500 -0.082 0.000 0.735 368 K HN 0.181 nan 8.250 nan 0.000 0.451 369 L N 0.885 121.943 121.223 -0.274 0.000 2.095 369 L HA -0.115 4.225 4.340 0.000 0.000 0.204 369 L C 1.848 178.532 176.870 -0.310 0.000 1.080 369 L CA 1.006 55.658 54.840 -0.313 0.000 0.759 369 L CB -0.009 41.801 42.059 -0.414 0.000 0.914 369 L HN 0.107 nan 8.230 nan 0.000 0.439 370 E N -0.593 119.348 120.200 -0.431 0.000 2.452 370 E HA 0.106 4.456 4.350 0.000 0.000 0.197 370 E C 1.563 178.039 176.600 -0.205 0.000 1.022 370 E CA 0.792 56.957 56.400 -0.392 0.000 0.890 370 E CB 0.650 29.917 29.700 -0.722 0.000 0.918 370 E HN 0.436 nan 8.360 nan 0.000 0.496 371 G N 0.958 109.669 108.800 -0.149 0.000 2.205 371 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 371 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 371 G C 0.220 175.116 174.900 -0.006 0.000 0.980 371 G CA 0.516 45.579 45.100 -0.063 0.000 0.632 371 G HN 0.285 nan 8.290 nan 0.000 0.533 372 V N 0.899 120.825 119.914 0.020 0.000 2.971 372 V HA 0.754 4.874 4.120 0.000 0.000 0.309 372 V C -2.347 173.876 176.094 0.214 0.000 1.130 372 V CA -1.795 60.568 62.300 0.105 0.000 0.964 372 V CB 2.476 34.358 31.823 0.097 0.000 1.029 372 V HN 0.044 nan 8.190 nan 0.000 0.427 373 P HA 0.337 nan 4.420 nan 0.000 0.274 373 P C -0.542 176.879 177.300 0.203 0.000 1.246 373 P CA -0.233 63.006 63.100 0.231 0.000 0.795 373 P CB 0.497 32.306 31.700 0.180 0.000 1.006 374 L N 0.613 121.835 121.223 -0.001 0.000 2.483 374 L HA 0.113 4.453 4.340 0.000 0.000 0.275 374 L C 1.388 178.229 176.870 -0.049 0.000 1.220 374 L CA 0.120 54.804 54.840 -0.261 0.000 0.833 374 L CB -0.102 41.673 42.059 -0.474 0.000 1.102 374 L HN 0.506 nan 8.230 nan 0.000 0.490 375 T N -1.540 112.985 114.554 -0.049 0.000 2.726 375 T HA -0.002 4.348 4.350 0.000 0.000 0.294 375 T C 0.897 175.616 174.700 0.031 0.000 1.013 375 T CA -0.228 61.905 62.100 0.055 0.000 0.996 375 T CB 0.367 69.246 68.868 0.019 0.000 1.016 375 T HN 0.428 nan 8.240 nan 0.000 0.529 376 F N 1.303 121.250 119.950 -0.004 0.000 2.126 376 F HA 0.039 4.566 4.527 0.000 0.000 0.299 376 F C 2.623 178.378 175.800 -0.075 0.000 1.096 376 F CA 1.620 59.604 58.000 -0.027 0.000 1.255 376 F CB -1.013 37.967 39.000 -0.032 0.000 0.997 376 F HN 0.745 nan 8.300 nan 0.000 0.479 377 A N -0.028 122.731 122.820 -0.102 0.000 1.933 377 A HA -0.054 4.266 4.320 0.000 0.000 0.218 377 A C 2.489 179.891 177.584 -0.303 0.000 1.175 377 A CA 1.618 53.526 52.037 -0.216 0.000 0.628 377 A CB -1.736 17.212 19.000 -0.087 0.000 0.814 377 A HN 0.478 nan 8.150 nan 0.000 0.444 378 G N -0.424 108.234 108.800 -0.237 0.000 2.422 378 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 378 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 378 G C 1.646 176.380 174.900 -0.276 0.000 1.140 378 G CA 0.973 45.922 45.100 -0.252 0.000 0.775 378 G HN 0.578 nan 8.290 nan 0.000 0.545 379 K N -0.118 120.095 120.400 -0.312 0.000 2.097 379 K HA 0.079 4.399 4.320 0.000 0.000 0.205 379 K C 2.349 178.828 176.600 -0.202 0.000 1.050 379 K CA 0.765 56.913 56.287 -0.231 0.000 0.938 379 K CB -0.174 32.163 32.500 -0.270 0.000 0.718 379 K HN 0.328 nan 8.250 nan 0.000 0.442 380 I N 1.262 121.558 120.570 -0.457 0.000 2.315 380 I HA -0.248 3.922 4.170 0.000 0.000 0.248 380 I C 2.201 178.106 176.117 -0.353 0.000 1.117 380 I CA 0.819 61.854 61.300 -0.443 0.000 1.404 380 I CB -0.301 37.269 38.000 -0.716 0.000 1.071 380 I HN 0.175 nan 8.210 nan 0.000 0.419 381 N N 1.180 119.666 118.700 -0.357 0.000 2.084 381 N HA -0.170 4.570 4.740 0.000 0.000 0.190 381 N C 1.984 177.435 175.510 -0.098 0.000 1.030 381 N CA 1.434 54.340 53.050 -0.240 0.000 0.849 381 N CB -0.004 38.364 38.487 -0.197 0.000 1.012 381 N HN 0.069 nan 8.380 nan 0.000 0.423 382 R N -0.007 120.453 120.500 -0.065 0.000 2.096 382 R HA -0.090 4.250 4.340 0.000 0.000 0.235 382 R C 1.964 178.295 176.300 0.052 0.000 1.127 382 R CA 0.578 56.688 56.100 0.017 0.000 0.968 382 R CB -1.028 29.298 30.300 0.042 0.000 0.861 382 R HN 0.313 nan 8.270 nan 0.000 0.440 383 L N 0.837 122.081 121.223 0.036 0.000 2.017 383 L HA -0.058 4.283 4.340 0.000 0.000 0.208 383 L C 2.278 179.091 176.870 -0.095 0.000 1.073 383 L CA 1.964 56.705 54.840 -0.165 0.000 0.745 383 L CB -0.794 41.083 42.059 -0.303 0.000 0.894 383 L HN 0.126 nan 8.230 nan 0.000 0.432 384 A N -0.454 122.417 122.820 0.085 0.000 1.902 384 A HA -0.187 4.133 4.320 0.000 0.000 0.217 384 A C 2.282 179.935 177.584 0.114 0.000 1.181 384 A CA 2.050 54.237 52.037 0.251 0.000 0.623 384 A CB -0.862 18.337 19.000 0.331 0.000 0.818 384 A HN 0.501 nan 8.150 nan 0.000 0.443 385 I N -1.035 119.569 120.570 0.055 0.000 2.226 385 I HA -0.282 3.888 4.170 0.000 0.000 0.245 385 I C 2.716 178.839 176.117 0.011 0.000 1.100 385 I CA 1.812 63.135 61.300 0.038 0.000 1.374 385 I CB -0.212 37.801 38.000 0.022 0.000 1.057 385 I HN 0.477 nan 8.210 nan 0.000 0.413 386 M N 0.291 119.876 119.600 -0.025 0.000 2.132 386 M HA -0.169 4.311 4.480 0.000 0.000 0.263 386 M C 2.270 178.570 176.300 -0.001 0.000 1.065 386 M CA 1.727 56.992 55.300 -0.057 0.000 1.122 386 M CB 0.067 32.567 32.600 -0.166 0.000 1.365 386 M HN 0.018 nan 8.290 nan 0.000 0.411 387 V N 0.663 120.564 119.914 -0.022 0.000 2.343 387 V HA -0.253 3.867 4.120 0.000 0.000 0.247 387 V C 2.305 178.399 176.094 -0.001 0.000 1.051 387 V CA 1.888 64.156 62.300 -0.053 0.000 1.036 387 V CB -0.846 30.741 31.823 -0.393 0.000 0.654 387 V HN 0.495 nan 8.190 nan 0.000 0.451 388 R N 0.128 120.649 120.500 0.034 0.000 2.148 388 R HA -0.058 4.282 4.340 0.000 0.000 0.227 388 R C 2.346 178.668 176.300 0.037 0.000 1.103 388 R CA 1.218 57.351 56.100 0.055 0.000 0.983 388 R CB -0.582 29.768 30.300 0.084 0.000 0.874 388 R HN 0.588 nan 8.270 nan 0.000 0.451 389 G N 0.171 108.988 108.800 0.028 0.000 2.511 389 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 389 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 389 G C 1.051 175.963 174.900 0.020 0.000 1.133 389 G CA 0.268 45.380 45.100 0.020 0.000 0.792 389 G HN 0.242 nan 8.290 nan 0.000 0.539 390 N N -0.224 118.494 118.700 0.030 0.000 2.415 390 N HA 0.155 4.895 4.740 0.000 0.000 0.176 390 N C 1.900 177.424 175.510 0.024 0.000 1.042 390 N CA 0.160 53.231 53.050 0.036 0.000 0.902 390 N CB 0.062 38.594 38.487 0.075 0.000 0.986 390 N HN 0.212 nan 8.380 nan 0.000 0.447 391 L N -0.375 120.860 121.223 0.021 0.000 2.492 391 L HA 0.281 4.621 4.340 0.000 0.000 0.223 391 L C 0.825 177.705 176.870 0.017 0.000 1.132 391 L CA -0.201 54.649 54.840 0.016 0.000 0.850 391 L CB -0.101 41.970 42.059 0.020 0.000 0.966 391 L HN 0.091 nan 8.230 nan 0.000 0.454 400 A N 3.055 125.838 122.820 -0.062 0.000 2.312 400 A HA 0.853 5.173 4.320 0.000 0.000 0.326 400 A C -1.160 176.329 177.584 -0.158 0.000 1.172 400 A CA -0.420 51.566 52.037 -0.084 0.000 0.821 400 A CB 0.915 19.871 19.000 -0.072 0.000 1.166 400 A HN 0.533 nan 8.150 nan 0.000 0.493 401 L N 3.595 124.743 121.223 -0.126 0.000 2.309 401 L HA 0.477 4.817 4.340 0.000 0.000 0.282 401 L C -1.966 174.808 176.870 -0.160 0.000 1.036 401 L CA -1.830 52.924 54.840 -0.143 0.000 0.806 401 L CB 1.631 43.697 42.059 0.012 0.000 1.220 401 L HN 0.531 nan 8.230 nan 0.000 0.429 402 P HA 0.238 nan 4.420 nan 0.000 0.276 402 P C -1.255 176.110 177.300 0.109 0.000 1.244 402 P CA -0.531 62.454 63.100 -0.192 0.000 0.801 402 P CB 1.861 33.291 31.700 -0.451 0.000 1.006 403 L N 2.375 123.657 121.223 0.097 0.000 2.356 403 L HA 0.528 4.869 4.340 0.000 0.000 0.277 403 L C -1.069 175.904 176.870 0.170 0.000 0.996 403 L CA -0.846 54.084 54.840 0.151 0.000 0.822 403 L CB 1.296 43.421 42.059 0.110 0.000 1.256 403 L HN 0.235 nan 8.230 nan 0.000 0.413 404 L N 4.969 126.320 121.223 0.213 0.000 2.341 404 L HA 0.941 5.281 4.340 0.000 0.000 0.278 404 L C -0.763 176.253 176.870 0.244 0.000 1.005 404 L CA -0.079 54.903 54.840 0.238 0.000 0.818 404 L CB 1.673 43.889 42.059 0.261 0.000 1.259 404 L HN 0.752 nan 8.230 nan 0.000 0.418 405 A N 3.422 126.390 122.820 0.247 0.000 2.331 405 A HA 0.923 5.243 4.320 0.000 0.000 0.320 405 A C -0.245 177.505 177.584 0.276 0.000 1.138 405 A CA 0.154 52.325 52.037 0.224 0.000 0.790 405 A CB 1.153 20.264 19.000 0.186 0.000 1.206 405 A HN 0.954 nan 8.150 nan 0.000 0.470 406 G N -0.390 108.552 108.800 0.236 0.000 2.727 406 G HA2 0.569 4.529 3.960 0.000 0.000 0.289 406 G HA3 0.569 4.529 3.960 0.000 0.000 0.289 406 G C -2.028 172.913 174.900 0.067 0.000 1.418 406 G CA -0.471 44.786 45.100 0.261 0.000 0.818 406 G HN 0.937 nan 8.290 nan 0.000 0.486 407 Y N 0.582 120.866 120.300 -0.027 0.000 2.354 407 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 407 Y C -1.358 174.390 175.900 -0.252 0.000 1.011 407 Y CA -0.962 57.064 58.100 -0.122 0.000 1.099 407 Y CB 2.391 40.893 38.460 0.070 0.000 1.179 407 Y HN 0.480 nan 8.280 nan 0.000 0.442 408 D N 5.820 125.745 120.400 -0.792 0.000 2.428 408 D HA 0.092 4.732 4.640 0.000 0.000 0.221 408 D C 0.663 176.624 176.300 -0.566 0.000 1.123 408 D CA 0.023 53.686 54.000 -0.562 0.000 0.869 408 D CB 0.915 41.397 40.800 -0.530 0.000 1.032 408 D HN 0.752 nan 8.370 nan 0.000 0.506 409 I N 3.438 123.712 120.570 -0.494 0.000 2.567 409 I HA -0.175 3.995 4.170 0.000 0.000 0.257 409 I C 1.178 177.043 176.117 -0.420 0.000 1.184 409 I CA 1.452 62.466 61.300 -0.476 0.000 1.451 409 I CB -0.091 37.456 38.000 -0.754 0.000 1.089 409 I HN 0.495 nan 8.210 nan 0.000 0.441 410 H N -0.268 118.720 119.070 -0.136 0.000 2.551 410 H HA 0.464 5.020 4.556 0.000 0.000 0.271 410 H C 1.070 176.341 175.328 -0.096 0.000 0.984 410 H CA 0.115 56.112 56.048 -0.085 0.000 1.164 410 H CB -0.018 29.714 29.762 -0.049 0.000 1.437 410 H HN 0.313 nan 8.280 nan 0.000 0.550 411 A N 0.814 123.583 122.820 -0.085 0.000 2.386 411 A HA 0.150 4.470 4.320 0.000 0.000 0.248 411 A C 1.614 179.154 177.584 -0.074 0.000 1.082 411 A CA 0.183 52.158 52.037 -0.105 0.000 0.789 411 A CB 0.328 19.198 19.000 -0.216 0.000 1.025 411 A HN 0.473 nan 8.150 nan 0.000 0.490 412 S N 0.584 116.252 115.700 -0.052 0.000 2.345 412 S HA -0.107 4.363 4.470 0.000 0.000 0.220 412 S C 0.608 175.186 174.600 -0.038 0.000 1.031 412 S CA 1.318 59.499 58.200 -0.032 0.000 0.996 412 S CB -0.408 62.779 63.200 -0.021 0.000 0.882 412 S HN 0.769 nan 8.310 nan 0.000 0.445 413 D N 3.014 123.381 120.400 -0.053 0.000 2.380 413 D HA 0.407 5.047 4.640 0.000 0.000 0.230 413 D C -2.017 174.242 176.300 -0.067 0.000 1.154 413 D CA -2.626 51.347 54.000 -0.045 0.000 0.859 413 D CB 1.467 42.244 40.800 -0.039 0.000 1.045 413 D HN 0.016 nan 8.370 nan 0.000 0.495 414 P HA -0.121 nan 4.420 nan 0.000 0.220 414 P C 1.179 178.502 177.300 0.038 0.000 1.148 414 P CA 0.761 63.870 63.100 0.016 0.000 0.803 414 P CB 0.349 32.098 31.700 0.081 0.000 0.782 415 Q N -0.535 119.273 119.800 0.012 0.000 2.230 415 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 415 Q C 1.605 177.589 176.000 -0.027 0.000 0.963 415 Q CA 1.635 57.446 55.803 0.013 0.000 0.866 415 Q CB -0.467 28.281 28.738 0.017 0.000 0.931 415 Q HN 0.364 nan 8.270 nan 0.000 0.452 416 S N -1.732 113.930 115.700 -0.064 0.000 2.663 416 S HA 0.420 4.890 4.470 0.000 0.000 0.243 416 S C 1.316 175.802 174.600 -0.190 0.000 1.009 416 S CA 0.158 58.302 58.200 -0.092 0.000 0.988 416 S CB 0.684 63.848 63.200 -0.060 0.000 0.896 416 S HN 0.206 nan 8.310 nan 0.000 0.502 417 A N 1.239 123.878 122.820 -0.302 0.000 2.239 417 A HA 0.496 4.816 4.320 0.000 0.000 0.209 417 A C 1.317 178.481 177.584 -0.701 0.000 1.171 417 A CA 0.335 52.016 52.037 -0.594 0.000 0.768 417 A CB -0.942 17.499 19.000 -0.932 0.000 0.790 417 A HN 0.675 nan 8.150 nan 0.000 0.478 418 G N 0.070 108.638 108.800 -0.388 0.000 2.442 418 G HA2 0.466 4.426 3.960 0.000 0.000 0.249 418 G HA3 0.466 4.426 3.960 0.000 0.000 0.249 418 G C -0.118 174.634 174.900 -0.246 0.000 1.263 418 G CA -0.451 44.513 45.100 -0.227 0.000 0.846 418 G HN 0.266 nan 8.290 nan 0.000 0.555 419 R N 1.168 121.526 120.500 -0.237 0.000 2.686 419 R HA 0.487 4.827 4.340 0.000 0.000 0.283 419 R C -0.987 175.316 176.300 0.005 0.000 0.978 419 R CA -0.764 55.212 56.100 -0.207 0.000 0.897 419 R CB 2.281 32.224 30.300 -0.595 0.000 1.192 419 R HN 0.466 nan 8.270 nan 0.000 0.457 420 I N 1.979 122.582 120.570 0.056 0.000 2.466 420 I HA 0.379 4.549 4.170 0.000 0.000 0.289 420 I C -0.587 175.606 176.117 0.127 0.000 1.026 420 I CA -1.013 60.350 61.300 0.104 0.000 1.078 420 I CB 2.362 40.398 38.000 0.061 0.000 1.249 420 I HN 0.079 nan 8.210 nan 0.000 0.429 421 V N 4.853 124.865 119.914 0.163 0.000 2.487 421 V HA 0.550 4.670 4.120 0.000 0.000 0.298 421 V C -0.056 176.075 176.094 0.062 0.000 1.028 421 V CA -0.467 61.904 62.300 0.117 0.000 0.860 421 V CB 1.917 33.827 31.823 0.144 0.000 0.991 421 V HN 0.864 nan 8.190 nan 0.000 0.427 422 S N 3.684 119.349 115.700 -0.058 0.000 2.648 422 S HA 0.881 5.351 4.470 0.000 0.000 0.305 422 S C -1.149 173.260 174.600 -0.319 0.000 1.094 422 S CA -0.666 57.510 58.200 -0.040 0.000 0.983 422 S CB 1.955 65.151 63.200 -0.006 0.000 1.101 422 S HN 0.299 nan 8.310 nan 0.000 0.514 423 F N 1.198 121.170 119.950 0.037 0.000 2.507 423 F HA 0.428 4.955 4.527 0.000 0.000 0.325 423 F C 0.067 175.866 175.800 -0.001 0.000 1.116 423 F CA -0.756 57.264 58.000 0.033 0.000 0.930 423 F CB 1.706 40.715 39.000 0.016 0.000 1.146 423 F HN 0.756 nan 8.300 nan 0.000 0.447 424 D N 1.291 121.751 120.400 0.100 0.000 2.387 424 D HA 0.436 5.076 4.640 0.000 0.000 0.251 424 D C 1.092 177.437 176.300 0.075 0.000 1.141 424 D CA -0.438 53.591 54.000 0.050 0.000 0.987 424 D CB 0.714 41.508 40.800 -0.010 0.000 1.116 424 D HN 0.532 nan 8.370 nan 0.000 0.491 425 A N 0.469 123.311 122.820 0.036 0.000 1.958 425 A HA -0.102 4.219 4.320 0.000 0.000 0.221 425 A C 2.084 179.689 177.584 0.036 0.000 1.178 425 A CA 2.345 54.399 52.037 0.028 0.000 0.642 425 A CB -1.361 17.645 19.000 0.010 0.000 0.816 425 A HN 0.743 nan 8.150 nan 0.000 0.453 426 A N -2.029 120.813 122.820 0.037 0.000 2.238 426 A HA 0.409 4.729 4.320 0.000 0.000 0.208 426 A C 1.738 179.368 177.584 0.077 0.000 1.177 426 A CA 1.189 53.250 52.037 0.040 0.000 0.804 426 A CB -0.949 18.063 19.000 0.020 0.000 0.823 426 A HN 2.009 nan 8.150 nan 0.000 0.482 427 G N -1.768 107.107 108.800 0.125 0.000 2.132 427 G HA2 0.008 3.968 3.960 0.000 0.000 0.228 427 G HA3 0.008 3.968 3.960 0.000 0.000 0.228 427 G C 0.493 175.592 174.900 0.332 0.000 1.000 427 G CA 0.092 45.325 45.100 0.222 0.000 0.693 427 G HN 1.366 nan 8.290 nan 0.000 0.515 428 G N 0.306 109.226 108.800 0.201 0.000 2.338 428 G HA2 0.557 4.518 3.960 0.000 0.000 0.298 428 G HA3 0.557 4.518 3.960 0.000 0.000 0.298 428 G C 0.719 175.567 174.900 -0.086 0.000 1.140 428 G CA -0.240 44.905 45.100 0.075 0.000 0.860 428 G HN 0.879 nan 8.290 nan 0.000 0.470 429 W N 2.056 123.167 121.300 -0.315 0.000 2.161 429 W HA 0.558 5.218 4.660 -0.000 0.000 0.344 429 W C -0.781 175.497 176.519 -0.402 0.000 1.262 429 W CA -0.988 55.918 57.345 -0.731 0.000 1.270 429 W CB 0.637 29.729 29.460 -0.613 0.000 1.126 429 W HN 0.313 nan 8.180 nan 0.000 0.598 430 N N 2.220 120.828 118.700 -0.153 0.000 2.572 430 N HA 0.260 5.000 4.740 0.000 0.000 0.287 430 N C -1.472 174.063 175.510 0.041 0.000 1.136 430 N CA -0.514 52.448 53.050 -0.147 0.000 0.900 430 N CB 1.465 39.840 38.487 -0.187 0.000 1.484 430 N HN 0.425 nan 8.380 nan 0.000 0.526 431 I N 1.899 122.556 120.570 0.145 0.000 2.421 431 I HA 0.024 4.194 4.170 0.000 0.000 0.291 431 I C 0.763 176.900 176.117 0.033 0.000 1.089 431 I CA -0.266 61.130 61.300 0.159 0.000 1.354 431 I CB 0.524 38.666 38.000 0.237 0.000 1.413 431 I HN 0.351 nan 8.210 nan 0.000 0.513 432 E N 5.648 125.850 120.200 0.004 0.000 2.344 432 E HA 0.016 4.366 4.350 0.000 0.000 0.270 432 E C 0.219 176.775 176.600 -0.072 0.000 1.021 432 E CA 0.598 56.962 56.400 -0.061 0.000 0.887 432 E CB 0.732 30.384 29.700 -0.081 0.000 0.997 432 E HN 0.498 nan 8.360 nan 0.000 0.429 433 E N 2.685 122.822 120.200 -0.104 0.000 2.514 433 E HA 0.021 4.371 4.350 0.000 0.000 0.215 433 E C 0.597 177.116 176.600 -0.135 0.000 0.946 433 E CA 0.022 56.366 56.400 -0.093 0.000 1.038 433 E CB 0.412 30.073 29.700 -0.065 0.000 1.069 433 E HN 0.498 nan 8.360 nan 0.000 0.503 434 E N -0.358 119.702 120.200 -0.233 0.000 2.418 434 E HA -0.028 4.322 4.350 0.000 0.000 0.197 434 E C 1.196 177.519 176.600 -0.461 0.000 1.026 434 E CA 1.033 57.223 56.400 -0.349 0.000 0.862 434 E CB 0.232 29.613 29.700 -0.531 0.000 0.799 434 E HN 0.349 nan 8.360 nan 0.000 0.518 435 G N -1.133 107.441 108.800 -0.376 0.000 2.259 435 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 435 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 435 G C -0.144 174.561 174.900 -0.324 0.000 1.001 435 G CA 0.130 45.034 45.100 -0.326 0.000 0.627 435 G HN 0.304 nan 8.290 nan 0.000 0.501 436 Y N -1.358 118.742 120.300 -0.333 0.000 2.638 436 Y HA 0.882 5.432 4.550 0.000 0.000 0.335 436 Y C -0.691 175.143 175.900 -0.110 0.000 1.155 436 Y CA -1.236 56.743 58.100 -0.203 0.000 1.046 436 Y CB 1.211 39.513 38.460 -0.264 0.000 1.303 436 Y HN 0.400 nan 8.280 nan 0.000 0.460 437 Q N 1.449 121.339 119.800 0.150 0.000 2.522 437 Q HA 0.869 5.209 4.340 0.000 0.000 0.285 437 Q C -2.077 174.003 176.000 0.135 0.000 0.982 437 Q CA -0.304 55.557 55.803 0.098 0.000 0.805 437 Q CB 2.615 31.363 28.738 0.017 0.000 1.457 437 Q HN 1.302 nan 8.270 nan 0.000 0.394 438 A N 0.987 123.868 122.820 0.102 0.000 2.549 438 A HA 0.851 5.171 4.320 0.000 0.000 0.297 438 A C -1.325 176.293 177.584 0.057 0.000 1.061 438 A CA -0.048 52.040 52.037 0.085 0.000 0.690 438 A CB 1.378 20.432 19.000 0.089 0.000 1.287 438 A HN 1.198 nan 8.150 nan 0.000 0.402 439 V N -0.950 118.995 119.914 0.052 0.000 2.914 439 V HA 1.036 5.156 4.120 0.000 0.000 0.314 439 V C 0.302 176.415 176.094 0.031 0.000 1.084 439 V CA 0.105 62.426 62.300 0.036 0.000 0.963 439 V CB 0.887 32.731 31.823 0.036 0.000 1.025 439 V HN 2.881 nan 8.190 nan 0.000 0.432 440 G N 2.514 111.326 108.800 0.020 0.000 2.434 440 G HA2 0.086 4.046 3.960 0.000 0.000 0.671 440 G HA3 0.086 4.046 3.960 0.000 0.000 0.671 440 G C 0.536 175.450 174.900 0.022 0.000 1.280 440 G CA 0.325 45.437 45.100 0.021 0.000 0.975 440 G HN 2.258 nan 8.290 nan 0.000 0.510 441 S N -1.212 114.509 115.700 0.034 0.000 2.469 441 S HA 0.235 4.705 4.470 0.000 0.000 0.238 441 S C 1.889 176.548 174.600 0.098 0.000 0.998 441 S CA 1.829 60.058 58.200 0.049 0.000 0.957 441 S CB 0.093 63.324 63.200 0.052 0.000 0.764 441 S HN 2.193 nan 8.310 nan 0.000 0.514 442 G N 0.875 109.746 108.800 0.118 0.000 3.596 442 G HA2 0.268 4.228 3.960 0.000 0.000 0.274 442 G HA3 0.268 4.228 3.960 0.000 0.000 0.274 442 G C 1.117 176.108 174.900 0.152 0.000 1.007 442 G CA 0.333 45.579 45.100 0.243 0.000 0.825 442 G HN 0.591 nan 8.290 nan 0.000 0.508 443 S N 0.292 116.020 115.700 0.047 0.000 2.383 443 S HA -0.131 4.339 4.470 0.000 0.000 0.229 443 S C 2.211 176.796 174.600 -0.025 0.000 1.030 443 S CA 1.125 59.338 58.200 0.022 0.000 1.002 443 S CB -0.259 62.946 63.200 0.008 0.000 0.829 443 S HN 0.310 nan 8.310 nan 0.000 0.467 444 L N -0.313 120.813 121.223 -0.161 0.000 2.027 444 L HA 0.045 4.385 4.340 0.000 0.000 0.206 444 L C 2.254 179.009 176.870 -0.192 0.000 1.074 444 L CA 1.600 56.288 54.840 -0.253 0.000 0.745 444 L CB -0.401 41.377 42.059 -0.468 0.000 0.898 444 L HN 0.258 nan 8.230 nan 0.000 0.433 445 F N 0.378 120.337 119.950 0.016 0.000 2.171 445 F HA -0.166 4.361 4.527 0.000 0.000 0.300 445 F C 2.624 178.430 175.800 0.011 0.000 1.090 445 F CA 1.095 59.101 58.000 0.011 0.000 1.293 445 F CB -1.268 37.735 39.000 0.004 0.000 1.013 445 F HN 0.162 nan 8.300 nan 0.000 0.486 446 A N -0.101 122.834 122.820 0.193 0.000 1.929 446 A HA -0.139 4.181 4.320 0.000 0.000 0.216 446 A C 2.250 179.858 177.584 0.041 0.000 1.176 446 A CA 1.296 53.397 52.037 0.107 0.000 0.628 446 A CB -0.531 18.527 19.000 0.097 0.000 0.816 446 A HN 0.303 nan 8.150 nan 0.000 0.444 447 K N -0.178 120.256 120.400 0.057 0.000 2.097 447 K HA -0.037 4.283 4.320 0.000 0.000 0.205 447 K C 2.219 178.838 176.600 0.031 0.000 1.050 447 K CA 1.385 57.718 56.287 0.078 0.000 0.938 447 K CB -0.114 32.477 32.500 0.151 0.000 0.718 447 K HN 0.416 nan 8.250 nan 0.000 0.442 448 S N 0.351 116.077 115.700 0.043 0.000 2.428 448 S HA -0.101 4.370 4.470 0.000 0.000 0.230 448 S C 1.951 176.564 174.600 0.022 0.000 1.014 448 S CA 1.122 59.349 58.200 0.046 0.000 0.957 448 S CB -0.021 63.220 63.200 0.069 0.000 0.784 448 S HN 0.302 nan 8.310 nan 0.000 0.499 449 S N 1.404 117.115 115.700 0.018 0.000 2.357 449 S HA 0.048 4.518 4.470 0.000 0.000 0.221 449 S C 1.911 176.464 174.600 -0.079 0.000 1.031 449 S CA 0.830 59.033 58.200 0.005 0.000 0.982 449 S CB -0.304 62.922 63.200 0.043 0.000 0.853 449 S HN 0.422 nan 8.310 nan 0.000 0.458 450 M N 1.066 120.540 119.600 -0.210 0.000 2.213 450 M HA -0.080 4.400 4.480 0.000 0.000 0.263 450 M C 2.328 178.325 176.300 -0.505 0.000 1.062 450 M CA 1.414 56.440 55.300 -0.458 0.000 1.105 450 M CB -0.335 31.714 32.600 -0.918 0.000 1.385 450 M HN 0.338 nan 8.290 nan 0.000 0.417 451 K N 0.607 120.796 120.400 -0.352 0.000 2.063 451 K HA -0.177 4.143 4.320 0.000 0.000 0.208 451 K C 1.730 178.352 176.600 0.038 0.000 1.048 451 K CA 1.253 57.523 56.287 -0.029 0.000 0.928 451 K CB 0.150 32.705 32.500 0.092 0.000 0.713 451 K HN 0.134 nan 8.250 nan 0.000 0.442 452 K N 0.234 120.639 120.400 0.008 0.000 2.365 452 K HA 0.030 4.350 4.320 0.000 0.000 0.197 452 K C 1.749 178.367 176.600 0.030 0.000 1.042 452 K CA 0.571 56.876 56.287 0.031 0.000 0.987 452 K CB 0.354 32.869 32.500 0.025 0.000 0.779 452 K HN 0.272 nan 8.250 nan 0.000 0.484 453 L N -1.084 120.149 121.223 0.017 0.000 2.638 453 L HA 0.096 4.436 4.340 0.000 0.000 0.232 453 L C 1.860 178.766 176.870 0.059 0.000 1.099 453 L CA -0.052 54.801 54.840 0.023 0.000 0.883 453 L CB -0.151 41.910 42.059 0.003 0.000 1.136 453 L HN -0.039 nan 8.230 nan 0.000 0.492 454 Y N 1.765 122.032 120.300 -0.055 0.000 2.315 454 Y HA -0.291 4.259 4.550 0.000 0.000 0.288 454 Y C 2.809 178.736 175.900 0.045 0.000 1.154 454 Y CA 1.369 59.471 58.100 0.004 0.000 1.229 454 Y CB -0.154 38.343 38.460 0.063 0.000 0.980 454 Y HN 0.282 nan 8.280 nan 0.000 0.540 455 S N -0.813 114.875 115.700 -0.019 0.000 2.442 455 S HA -0.237 4.233 4.470 0.000 0.000 0.236 455 S C 1.579 176.114 174.600 -0.109 0.000 1.007 455 S CA 1.357 59.513 58.200 -0.074 0.000 0.965 455 S CB -0.494 62.708 63.200 0.004 0.000 0.773 455 S HN 0.678 nan 8.310 nan 0.000 0.504 456 Q N 0.524 120.269 119.800 -0.093 0.000 2.451 456 Q HA 0.217 4.557 4.340 0.000 0.000 0.206 456 Q C -0.283 175.654 176.000 -0.105 0.000 0.947 456 Q CA 0.136 55.892 55.803 -0.077 0.000 0.937 456 Q CB 0.144 28.855 28.738 -0.046 0.000 1.025 456 Q HN 0.396 nan 8.270 nan 0.000 0.511 457 V N 2.306 122.108 119.914 -0.186 0.000 2.370 457 V HA 0.004 4.124 4.120 0.000 0.000 0.257 457 V C 1.076 177.087 176.094 -0.137 0.000 1.064 457 V CA 0.861 63.061 62.300 -0.168 0.000 0.975 457 V CB 0.563 32.247 31.823 -0.232 0.000 1.067 457 V HN 0.361 nan 8.190 nan 0.000 0.485 458 T N -0.751 113.762 114.554 -0.069 0.000 3.003 458 T HA 0.267 4.617 4.350 0.000 0.000 0.261 458 T C 0.103 174.809 174.700 0.011 0.000 1.003 458 T CA 0.213 62.295 62.100 -0.031 0.000 0.917 458 T CB 0.242 69.089 68.868 -0.035 0.000 1.084 458 T HN 0.700 nan 8.240 nan 0.000 0.522 459 D N -1.148 119.244 120.400 -0.014 0.000 2.769 459 D HA 0.274 4.914 4.640 0.000 0.000 0.309 459 D C 1.223 177.284 176.300 -0.399 0.000 1.315 459 D CA -0.176 53.789 54.000 -0.058 0.000 0.780 459 D CB 0.653 41.421 40.800 -0.052 0.000 1.312 459 D HN -0.017 nan 8.370 nan 0.000 0.437 460 G N -0.245 108.124 108.800 -0.718 0.000 2.440 460 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 460 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 460 G C 1.028 175.635 174.900 -0.488 0.000 1.154 460 G CA 1.598 46.045 45.100 -1.088 0.000 0.767 460 G HN 0.652 nan 8.290 nan 0.000 0.552 461 D N 0.469 120.703 120.400 -0.278 0.000 2.117 461 D HA -0.122 4.518 4.640 0.000 0.000 0.198 461 D C 2.781 178.999 176.300 -0.136 0.000 0.982 461 D CA 1.710 55.609 54.000 -0.168 0.000 0.828 461 D CB -0.082 40.648 40.800 -0.116 0.000 0.967 461 D HN 0.369 nan 8.370 nan 0.000 0.464 462 S N -1.048 114.574 115.700 -0.130 0.000 2.428 462 S HA 0.022 4.492 4.470 0.000 0.000 0.230 462 S C 2.255 176.812 174.600 -0.071 0.000 1.014 462 S CA 0.762 58.910 58.200 -0.087 0.000 0.957 462 S CB -0.683 62.472 63.200 -0.075 0.000 0.784 462 S HN 0.298 nan 8.310 nan 0.000 0.499 463 G N 1.859 110.595 108.800 -0.106 0.000 2.408 463 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 463 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 463 G C 1.352 176.255 174.900 0.006 0.000 1.150 463 G CA 0.921 46.011 45.100 -0.017 0.000 0.776 463 G HN 0.470 nan 8.290 nan 0.000 0.542 464 L N 0.402 121.589 121.223 -0.059 0.000 2.109 464 L HA 0.182 4.522 4.340 0.000 0.000 0.207 464 L C 2.636 179.498 176.870 -0.013 0.000 1.086 464 L CA 1.610 56.434 54.840 -0.026 0.000 0.760 464 L CB -0.413 41.610 42.059 -0.060 0.000 0.910 464 L HN 0.143 nan 8.230 nan 0.000 0.437 465 R N -0.716 119.765 120.500 -0.032 0.000 2.073 465 R HA -0.113 4.227 4.340 0.000 0.000 0.234 465 R C 2.057 178.355 176.300 -0.004 0.000 1.134 465 R CA 1.932 58.016 56.100 -0.027 0.000 0.952 465 R CB -0.423 29.850 30.300 -0.044 0.000 0.850 465 R HN 0.356 nan 8.270 nan 0.000 0.433 466 V N 1.315 121.234 119.914 0.009 0.000 2.407 466 V HA -0.224 3.896 4.120 0.000 0.000 0.248 466 V C 2.581 178.701 176.094 0.044 0.000 1.055 466 V CA 1.830 64.147 62.300 0.028 0.000 1.049 466 V CB -0.755 31.098 31.823 0.050 0.000 0.662 466 V HN 0.493 nan 8.190 nan 0.000 0.455 467 A N -0.240 122.615 122.820 0.060 0.000 1.902 467 A HA -0.158 4.162 4.320 0.000 0.000 0.217 467 A C 2.378 180.004 177.584 0.071 0.000 1.181 467 A CA 2.109 54.190 52.037 0.072 0.000 0.623 467 A CB -0.627 18.424 19.000 0.085 0.000 0.818 467 A HN 0.348 nan 8.150 nan 0.000 0.443 468 V N -0.193 119.758 119.914 0.061 0.000 2.358 468 V HA -0.236 3.884 4.120 0.000 0.000 0.246 468 V C 2.477 178.635 176.094 0.107 0.000 1.047 468 V CA 2.217 64.565 62.300 0.080 0.000 1.035 468 V CB -0.688 31.167 31.823 0.052 0.000 0.658 468 V HN 0.755 nan 8.190 nan 0.000 0.452 469 E N 0.136 120.378 120.200 0.069 0.000 2.150 469 E HA -0.186 4.164 4.350 0.000 0.000 0.193 469 E C 2.220 178.896 176.600 0.126 0.000 0.985 469 E CA 1.162 57.609 56.400 0.080 0.000 0.814 469 E CB -0.179 29.529 29.700 0.014 0.000 0.752 469 E HN 0.580 nan 8.360 nan 0.000 0.466 470 A N 0.787 123.659 122.820 0.087 0.000 1.898 470 A HA -0.128 4.192 4.320 0.000 0.000 0.216 470 A C 2.134 179.781 177.584 0.104 0.000 1.181 470 A CA 0.916 52.999 52.037 0.078 0.000 0.620 470 A CB -0.554 18.469 19.000 0.039 0.000 0.819 470 A HN 0.288 nan 8.150 nan 0.000 0.442 471 L N -2.195 119.094 121.223 0.111 0.000 2.141 471 L HA -0.177 4.163 4.340 0.000 0.000 0.209 471 L C 2.555 179.485 176.870 0.099 0.000 1.094 471 L CA 1.579 56.480 54.840 0.100 0.000 0.763 471 L CB -0.527 41.592 42.059 0.099 0.000 0.908 471 L HN 0.612 nan 8.230 nan 0.000 0.437 472 Y N 0.864 121.182 120.300 0.030 0.000 2.200 472 Y HA -0.257 4.293 4.550 0.000 0.000 0.290 472 Y C 2.364 178.264 175.900 -0.001 0.000 1.137 472 Y CA 1.638 59.748 58.100 0.018 0.000 1.163 472 Y CB -0.031 38.442 38.460 0.021 0.000 0.988 472 Y HN 0.186 nan 8.280 nan 0.000 0.518 473 D N -0.024 120.469 120.400 0.154 0.000 2.178 473 D HA -0.146 4.494 4.640 0.000 0.000 0.202 473 D C 2.196 178.474 176.300 -0.036 0.000 0.974 473 D CA 1.223 55.260 54.000 0.061 0.000 0.841 473 D CB -0.277 40.591 40.800 0.114 0.000 0.953 473 D HN 0.499 nan 8.370 nan 0.000 0.478 474 A N 1.159 123.993 122.820 0.025 0.000 1.898 474 A HA -0.032 4.288 4.320 0.000 0.000 0.216 474 A C 2.323 179.861 177.584 -0.078 0.000 1.181 474 A CA 1.954 54.025 52.037 0.057 0.000 0.620 474 A CB -0.500 18.565 19.000 0.108 0.000 0.819 474 A HN 0.233 nan 8.150 nan 0.000 0.442 475 A N -0.406 122.332 122.820 -0.136 0.000 1.930 475 A HA -0.130 4.190 4.320 0.000 0.000 0.217 475 A C 1.839 179.260 177.584 -0.271 0.000 1.175 475 A CA 1.914 53.834 52.037 -0.195 0.000 0.627 475 A CB -0.564 18.300 19.000 -0.226 0.000 0.815 475 A HN 0.452 nan 8.150 nan 0.000 0.443 476 D N -0.219 119.972 120.400 -0.349 0.000 2.178 476 D HA -0.114 4.526 4.640 0.000 0.000 0.201 476 D C 0.889 176.997 176.300 -0.321 0.000 0.980 476 D CA 1.379 55.182 54.000 -0.328 0.000 0.842 476 D CB -0.021 40.610 40.800 -0.282 0.000 0.948 476 D HN 0.407 nan 8.370 nan 0.000 0.472 477 D N -1.006 119.115 120.400 -0.464 0.000 2.449 477 D HA 0.039 4.679 4.640 0.000 0.000 0.210 477 D C -0.408 175.526 176.300 -0.610 0.000 1.094 477 D CA 0.043 53.607 54.000 -0.726 0.000 0.846 477 D CB 0.610 40.535 40.800 -1.458 0.000 1.003 477 D HN 0.165 nan 8.370 nan 0.000 0.504 478 D N 0.083 120.284 120.400 -0.331 0.000 2.462 478 D HA 0.060 4.700 4.640 0.000 0.000 0.245 478 D C 1.182 177.445 176.300 -0.062 0.000 1.122 478 D CA -0.403 53.554 54.000 -0.073 0.000 0.864 478 D CB 1.385 42.258 40.800 0.122 0.000 1.098 478 D HN -0.194 nan 8.370 nan 0.000 0.541 479 S N 2.489 118.160 115.700 -0.049 0.000 2.500 479 S HA -0.114 4.356 4.470 0.000 0.000 0.239 479 S C 1.716 176.300 174.600 -0.027 0.000 0.989 479 S CA 0.714 58.886 58.200 -0.046 0.000 0.951 479 S CB -0.090 63.088 63.200 -0.037 0.000 0.759 479 S HN 0.430 nan 8.310 nan 0.000 0.523 480 A N 0.572 123.389 122.820 -0.005 0.000 2.218 480 A HA 0.329 4.649 4.320 0.000 0.000 0.209 480 A C 0.989 178.573 177.584 0.001 0.000 1.168 480 A CA 0.319 52.358 52.037 0.003 0.000 0.804 480 A CB -0.212 18.799 19.000 0.019 0.000 0.834 480 A HN 0.459 nan 8.150 nan 0.000 0.482 481 T N 0.469 115.020 114.554 -0.006 0.000 2.794 481 T HA 0.520 4.870 4.350 0.000 0.000 0.280 481 T C 0.307 174.983 174.700 -0.039 0.000 0.987 481 T CA -0.002 62.093 62.100 -0.008 0.000 0.993 481 T CB 1.535 70.409 68.868 0.009 0.000 0.939 481 T HN 0.307 nan 8.240 nan 0.000 0.449 482 G N 1.663 110.443 108.800 -0.034 0.000 2.339 482 G HA2 0.532 4.492 3.960 0.000 0.000 0.287 482 G HA3 0.532 4.492 3.960 0.000 0.000 0.287 482 G C 0.512 175.374 174.900 -0.065 0.000 1.163 482 G CA -0.593 44.475 45.100 -0.053 0.000 0.872 482 G HN 0.867 nan 8.290 nan 0.000 0.464 483 G N 1.845 110.584 108.800 -0.102 0.000 2.621 483 G HA2 0.510 4.470 3.960 0.000 0.000 0.271 483 G HA3 0.510 4.470 3.960 0.000 0.000 0.271 483 G C -2.439 172.428 174.900 -0.054 0.000 1.236 483 G CA -0.982 44.050 45.100 -0.113 0.000 0.958 483 G HN 0.505 nan 8.290 nan 0.000 0.512 484 P HA 0.144 nan 4.420 nan 0.000 0.271 484 P C -0.862 176.332 177.300 -0.176 0.000 1.226 484 P CA -0.003 63.078 63.100 -0.031 0.000 0.765 484 P CB 0.924 32.785 31.700 0.267 0.000 0.835 485 D N 3.482 123.646 120.400 -0.393 0.000 2.467 485 D HA 0.109 4.749 4.640 0.000 0.000 0.220 485 D C 0.963 177.040 176.300 -0.373 0.000 1.103 485 D CA -0.170 53.653 54.000 -0.295 0.000 0.886 485 D CB 0.420 41.076 40.800 -0.240 0.000 1.025 485 D HN 0.200 nan 8.370 nan 0.000 0.514 486 L N 2.712 123.829 121.223 -0.177 0.000 2.156 486 L HA -0.092 4.248 4.340 0.000 0.000 0.208 486 L C 2.284 179.132 176.870 -0.038 0.000 1.095 486 L CA 0.372 55.180 54.840 -0.053 0.000 0.770 486 L CB -0.164 41.926 42.059 0.053 0.000 0.914 486 L HN 0.293 nan 8.230 nan 0.000 0.439 487 V N 0.167 120.049 119.914 -0.053 0.000 2.295 487 V HA -0.253 3.867 4.120 0.000 0.000 0.246 487 V C 2.474 178.542 176.094 -0.043 0.000 1.049 487 V CA 1.835 64.114 62.300 -0.035 0.000 1.024 487 V CB -0.526 31.276 31.823 -0.034 0.000 0.648 487 V HN 0.430 nan 8.190 nan 0.000 0.447 488 R N -0.295 120.156 120.500 -0.081 0.000 2.276 488 R HA 0.220 4.560 4.340 0.000 0.000 0.196 488 R C 1.496 177.750 176.300 -0.077 0.000 0.961 488 R CA 0.658 56.714 56.100 -0.074 0.000 1.024 488 R CB 0.108 30.357 30.300 -0.085 0.000 0.940 488 R HN 0.601 nan 8.270 nan 0.000 0.480 489 G N 1.901 110.623 108.800 -0.131 0.000 2.225 489 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 489 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 489 G C -0.081 174.699 174.900 -0.200 0.000 1.060 489 G CA -0.112 44.950 45.100 -0.064 0.000 0.833 489 G HN 0.223 nan 8.290 nan 0.000 0.498 490 I N -0.313 119.950 120.570 -0.511 0.000 2.378 490 I HA 0.705 4.875 4.170 0.000 0.000 0.291 490 I C 0.005 175.698 176.117 -0.707 0.000 0.992 490 I CA -0.946 60.129 61.300 -0.376 0.000 1.154 490 I CB 1.095 38.977 38.000 -0.197 0.000 1.315 490 I HN 0.006 nan 8.210 nan 0.000 0.448 491 F N 5.393 125.350 119.950 0.012 0.000 2.620 491 F HA 0.570 5.097 4.527 0.000 0.000 0.320 491 F C -2.297 173.511 175.800 0.013 0.000 1.069 491 F CA -2.453 55.558 58.000 0.018 0.000 0.953 491 F CB 1.090 40.100 39.000 0.017 0.000 1.322 491 F HN 0.175 nan 8.300 nan 0.000 0.479 492 P HA 0.085 nan 4.420 nan 0.000 0.267 492 P C -0.516 176.846 177.300 0.102 0.000 1.200 492 P CA -0.001 63.173 63.100 0.122 0.000 0.772 492 P CB 0.419 32.193 31.700 0.122 0.000 0.855 493 T N -0.584 114.000 114.554 0.050 0.000 2.934 493 T HA 0.800 5.150 4.350 0.000 0.000 0.283 493 T C -0.477 174.234 174.700 0.019 0.000 1.005 493 T CA -0.754 61.359 62.100 0.021 0.000 1.041 493 T CB 1.409 70.258 68.868 -0.031 0.000 1.042 493 T HN 0.448 nan 8.240 nan 0.000 0.505 494 A N 0.939 123.767 122.820 0.013 0.000 2.589 494 A HA 0.690 5.010 4.320 0.000 0.000 0.296 494 A C -1.187 176.412 177.584 0.025 0.000 1.062 494 A CA -0.808 51.244 52.037 0.026 0.000 0.686 494 A CB 1.654 20.676 19.000 0.037 0.000 1.282 494 A HN 0.875 nan 8.150 nan 0.000 0.404 495 V N 2.029 121.971 119.914 0.047 0.000 2.680 495 V HA 0.661 4.781 4.120 0.000 0.000 0.309 495 V C -0.544 175.604 176.094 0.089 0.000 1.052 495 V CA -0.469 61.867 62.300 0.059 0.000 0.908 495 V CB 1.835 33.700 31.823 0.071 0.000 1.001 495 V HN 0.833 nan 8.190 nan 0.000 0.431 496 I N 5.030 125.654 120.570 0.090 0.000 2.498 496 I HA 0.638 4.808 4.170 0.000 0.000 0.290 496 I C -1.378 174.816 176.117 0.129 0.000 1.032 496 I CA -0.590 60.793 61.300 0.138 0.000 1.073 496 I CB 1.494 39.559 38.000 0.108 0.000 1.251 496 I HN 0.575 nan 8.210 nan 0.000 0.426 497 I N 6.854 127.520 120.570 0.160 0.000 2.499 497 I HA 0.491 4.661 4.170 0.000 0.000 0.288 497 I C -1.263 174.880 176.117 0.043 0.000 1.048 497 I CA -0.487 60.875 61.300 0.104 0.000 1.062 497 I CB 1.784 39.886 38.000 0.171 0.000 1.238 497 I HN 0.537 nan 8.210 nan 0.000 0.426 498 D N 4.568 124.883 120.400 -0.142 0.000 2.837 498 D HA 0.465 5.105 4.640 0.000 0.000 0.294 498 D C 0.827 176.599 176.300 -0.879 0.000 1.158 498 D CA -0.523 53.182 54.000 -0.491 0.000 1.073 498 D CB 0.801 41.503 40.800 -0.164 0.000 1.419 498 D HN 0.375 nan 8.370 nan 0.000 0.584 499 A N -0.598 121.665 122.820 -0.929 0.000 2.076 499 A HA -0.141 4.179 4.320 0.000 0.000 0.220 499 A C 1.202 178.759 177.584 -0.046 0.000 1.160 499 A CA 1.670 53.403 52.037 -0.507 0.000 0.653 499 A CB -0.737 18.144 19.000 -0.198 0.000 0.801 499 A HN 0.511 nan 8.150 nan 0.000 0.455 500 D N -1.006 119.343 120.400 -0.085 0.000 2.340 500 D HA 0.354 4.994 4.640 0.000 0.000 0.220 500 D C 1.095 177.319 176.300 -0.127 0.000 1.039 500 D CA 1.271 55.245 54.000 -0.042 0.000 0.866 500 D CB 0.295 41.067 40.800 -0.047 0.000 0.913 500 D HN 0.611 nan 8.370 nan 0.000 0.523 501 G N 0.322 108.995 108.800 -0.211 0.000 2.434 501 G HA2 0.167 4.127 3.960 0.000 0.000 0.671 501 G HA3 0.167 4.127 3.960 0.000 0.000 0.671 501 G C -0.981 173.778 174.900 -0.236 0.000 1.280 501 G CA -0.471 44.337 45.100 -0.486 0.000 0.975 501 G HN 0.315 nan 8.290 nan 0.000 0.510 502 A N -0.626 122.063 122.820 -0.220 0.000 2.289 502 A HA 0.895 5.215 4.320 0.000 0.000 0.298 502 A C 0.500 178.055 177.584 -0.049 0.000 1.208 502 A CA 0.304 52.300 52.037 -0.067 0.000 0.845 502 A CB 0.717 19.708 19.000 -0.015 0.000 1.125 502 A HN 2.373 nan 8.150 nan 0.000 0.517 503 V N 0.238 120.144 119.914 -0.014 0.000 2.789 503 V HA 0.525 4.645 4.120 0.000 0.000 0.311 503 V C -0.800 175.300 176.094 0.010 0.000 1.073 503 V CA -1.149 61.146 62.300 -0.008 0.000 0.921 503 V CB 1.950 33.763 31.823 -0.016 0.000 1.009 503 V HN 0.737 nan 8.190 nan 0.000 0.426 504 D N 2.594 123.000 120.400 0.010 0.000 2.425 504 D HA 0.279 4.919 4.640 0.000 0.000 0.247 504 D C 0.092 176.395 176.300 0.005 0.000 1.147 504 D CA 0.238 54.244 54.000 0.010 0.000 0.879 504 D CB 2.042 42.847 40.800 0.008 0.000 1.179 504 D HN 0.524 nan 8.370 nan 0.000 0.456 505 V N 4.780 124.698 119.914 0.005 0.000 2.555 505 V HA 0.102 4.222 4.120 0.000 0.000 0.286 505 V C -1.814 174.275 176.094 -0.008 0.000 1.044 505 V CA -1.204 61.094 62.300 -0.003 0.000 1.026 505 V CB 0.771 32.593 31.823 -0.002 0.000 0.981 505 V HN 0.411 nan 8.190 nan 0.000 0.480 506 P HA 0.091 nan 4.420 nan 0.000 0.268 506 P C 0.894 178.178 177.300 -0.028 0.000 1.204 506 P CA -0.093 62.996 63.100 -0.019 0.000 0.768 506 P CB 0.613 32.297 31.700 -0.026 0.000 0.842 507 E N 2.229 122.421 120.200 -0.012 0.000 2.114 507 E HA -0.271 4.079 4.350 0.000 0.000 0.199 507 E C 1.639 178.180 176.600 -0.099 0.000 1.008 507 E CA 2.076 58.469 56.400 -0.011 0.000 0.810 507 E CB -0.097 29.631 29.700 0.047 0.000 0.739 507 E HN 0.552 nan 8.360 nan 0.000 0.456 508 S N 0.533 116.181 115.700 -0.087 0.000 2.374 508 S HA -0.271 4.199 4.470 0.000 0.000 0.227 508 S C 2.045 176.547 174.600 -0.164 0.000 1.037 508 S CA 1.503 59.627 58.200 -0.125 0.000 1.024 508 S CB -0.459 62.697 63.200 -0.073 0.000 0.861 508 S HN 0.218 nan 8.310 nan 0.000 0.456 509 R N 1.317 121.744 120.500 -0.122 0.000 2.092 509 R HA 0.180 4.520 4.340 0.000 0.000 0.231 509 R C 2.135 178.343 176.300 -0.153 0.000 1.119 509 R CA 1.623 57.653 56.100 -0.117 0.000 0.970 509 R CB -0.813 29.439 30.300 -0.081 0.000 0.864 509 R HN 0.600 nan 8.270 nan 0.000 0.440 510 I N 0.436 120.907 120.570 -0.164 0.000 2.252 510 I HA -0.173 3.997 4.170 0.000 0.000 0.245 510 I C 2.370 178.256 176.117 -0.385 0.000 1.102 510 I CA 1.215 62.413 61.300 -0.171 0.000 1.385 510 I CB -0.414 37.546 38.000 -0.067 0.000 1.064 510 I HN 0.307 nan 8.210 nan 0.000 0.414 511 A N 1.343 123.750 122.820 -0.689 0.000 1.883 511 A HA -0.259 4.061 4.320 0.000 0.000 0.217 511 A C 2.265 179.493 177.584 -0.593 0.000 1.186 511 A CA 2.135 53.410 52.037 -1.270 0.000 0.624 511 A CB -0.767 17.555 19.000 -1.129 0.000 0.822 511 A HN 0.641 nan 8.150 nan 0.000 0.444 512 E N -0.037 119.961 120.200 -0.337 0.000 2.107 512 E HA -0.112 4.238 4.350 0.000 0.000 0.191 512 E C 1.923 178.432 176.600 -0.151 0.000 0.982 512 E CA 1.118 57.401 56.400 -0.194 0.000 0.809 512 E CB -0.493 29.125 29.700 -0.136 0.000 0.756 512 E HN 0.591 nan 8.360 nan 0.000 0.459 513 L N 1.057 122.189 121.223 -0.151 0.000 2.093 513 L HA -0.091 4.250 4.340 0.000 0.000 0.208 513 L C 2.797 179.614 176.870 -0.089 0.000 1.085 513 L CA 1.042 55.819 54.840 -0.104 0.000 0.755 513 L CB -0.485 41.525 42.059 -0.083 0.000 0.904 513 L HN 0.225 nan 8.230 nan 0.000 0.435 514 A N 0.249 123.019 122.820 -0.082 0.000 1.902 514 A HA -0.201 4.119 4.320 0.000 0.000 0.217 514 A C 2.394 179.984 177.584 0.009 0.000 1.181 514 A CA 1.471 53.523 52.037 0.025 0.000 0.623 514 A CB -0.451 18.681 19.000 0.219 0.000 0.818 514 A HN 0.303 nan 8.150 nan 0.000 0.443 515 R N -0.555 119.938 120.500 -0.011 0.000 2.081 515 R HA -0.076 4.264 4.340 0.000 0.000 0.235 515 R C 2.490 178.764 176.300 -0.043 0.000 1.131 515 R CA 1.206 57.308 56.100 0.003 0.000 0.960 515 R CB -0.475 29.820 30.300 -0.008 0.000 0.856 515 R HN 0.514 nan 8.270 nan 0.000 0.436 516 A N 1.154 123.932 122.820 -0.069 0.000 1.902 516 A HA -0.157 4.163 4.320 0.000 0.000 0.217 516 A C 2.141 179.660 177.584 -0.109 0.000 1.181 516 A CA 1.302 53.292 52.037 -0.078 0.000 0.623 516 A CB -0.465 18.489 19.000 -0.076 0.000 0.818 516 A HN 0.182 nan 8.150 nan 0.000 0.443 517 I N -0.216 120.260 120.570 -0.156 0.000 2.179 517 I HA -0.254 3.916 4.170 0.000 0.000 0.242 517 I C 2.318 178.237 176.117 -0.330 0.000 1.088 517 I CA 1.251 62.390 61.300 -0.268 0.000 1.357 517 I CB -0.304 37.466 38.000 -0.384 0.000 1.051 517 I HN 0.314 nan 8.210 nan 0.000 0.409 518 I N 0.497 120.899 120.570 -0.279 0.000 2.127 518 I HA -0.311 3.859 4.170 0.000 0.000 0.241 518 I C 2.478 178.546 176.117 -0.081 0.000 1.075 518 I CA 1.687 62.889 61.300 -0.162 0.000 1.334 518 I CB -0.535 37.462 38.000 -0.005 0.000 1.040 518 I HN 0.273 nan 8.210 nan 0.000 0.405 519 E N 0.238 120.402 120.200 -0.060 0.000 2.085 519 E HA -0.237 4.113 4.350 0.000 0.000 0.194 519 E C 2.283 178.854 176.600 -0.047 0.000 0.994 519 E CA 1.599 57.977 56.400 -0.038 0.000 0.801 519 E CB -0.125 29.555 29.700 -0.032 0.000 0.743 519 E HN 0.332 nan 8.360 nan 0.000 0.453 520 S N 0.382 116.038 115.700 -0.072 0.000 2.359 520 S HA -0.147 4.323 4.470 0.000 0.000 0.224 520 S C 1.823 176.390 174.600 -0.056 0.000 1.035 520 S CA 0.980 59.141 58.200 -0.066 0.000 1.018 520 S CB -0.025 63.124 63.200 -0.084 0.000 0.876 520 S HN 0.136 nan 8.310 nan 0.000 0.448 521 R N 1.351 121.807 120.500 -0.073 0.000 2.280 521 R HA 0.228 4.568 4.340 0.000 0.000 0.207 521 R C 1.057 177.355 176.300 -0.004 0.000 1.043 521 R CA 0.125 56.206 56.100 -0.032 0.000 1.006 521 R CB -0.828 29.463 30.300 -0.016 0.000 0.885 521 R HN 0.329 nan 8.270 nan 0.000 0.467 522 S N 0.000 115.694 115.700 -0.009 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517