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_L 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 0.000 174.733 174.700 0.055 0.000 1.109 302 T CA 0.000 62.133 62.100 0.055 0.000 1.349 302 T CB 0.000 68.910 68.868 0.069 0.000 0.612 303 I N 3.402 124.007 120.570 0.058 0.000 2.433 303 I HA 0.686 4.856 4.170 -0.000 0.000 0.292 303 I C 0.299 176.461 176.117 0.075 0.000 1.001 303 I CA -1.097 60.241 61.300 0.064 0.000 1.119 303 I CB 1.592 39.630 38.000 0.063 0.000 1.289 303 I HN 0.605 nan 8.210 nan 0.000 0.438 304 V N 2.322 122.286 119.914 0.083 0.000 2.815 304 V HA 1.049 5.169 4.120 -0.000 0.000 0.314 304 V C -0.336 175.823 176.094 0.109 0.000 1.064 304 V CA -0.693 61.664 62.300 0.095 0.000 0.952 304 V CB 1.796 33.670 31.823 0.086 0.000 1.020 304 V HN 0.928 nan 8.190 nan 0.000 0.439 305 A N 4.371 127.267 122.820 0.127 0.000 2.459 305 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 305 A C -1.296 176.387 177.584 0.165 0.000 1.039 305 A CA -0.600 51.520 52.037 0.139 0.000 0.698 305 A CB 1.540 20.616 19.000 0.127 0.000 1.261 305 A HN 1.940 nan 8.150 nan 0.000 0.405 306 L N -0.793 120.545 121.223 0.192 0.000 2.472 306 L HA 0.692 5.032 4.340 -0.000 0.000 0.260 306 L C -0.594 176.431 176.870 0.259 0.000 0.963 306 L CA -0.965 54.019 54.840 0.241 0.000 0.829 306 L CB 1.375 43.626 42.059 0.320 0.000 1.348 306 L HN 0.518 nan 8.230 nan 0.000 0.408 307 K N 1.803 122.346 120.400 0.238 0.000 2.201 307 K HA 0.613 4.933 4.320 -0.000 0.000 0.278 307 K C -1.280 175.498 176.600 0.297 0.000 1.027 307 K CA -0.513 55.868 56.287 0.157 0.000 0.909 307 K CB 1.252 33.799 32.500 0.078 0.000 1.062 307 K HN 0.738 nan 8.250 nan 0.000 0.465 308 Y N 0.090 120.497 120.300 0.178 0.000 2.630 308 Y HA 0.571 5.121 4.550 -0.000 0.000 0.337 308 Y C -2.852 173.106 175.900 0.097 0.000 1.051 308 Y CA -3.840 54.332 58.100 0.121 0.000 1.121 308 Y CB 0.111 38.620 38.460 0.082 0.000 1.299 308 Y HN 0.389 nan 8.280 nan 0.000 0.498 309 P HA 0.193 nan 4.420 nan 0.000 0.266 309 P C 0.646 178.041 177.300 0.158 0.000 1.215 309 P CA 1.837 65.021 63.100 0.139 0.000 0.763 309 P CB 0.733 32.518 31.700 0.142 0.000 0.806 310 G N 2.045 110.877 108.800 0.055 0.000 2.179 310 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.260 310 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.260 310 G C 0.389 175.292 174.900 0.007 0.000 0.977 310 G CA -0.150 45.024 45.100 0.122 0.000 0.641 310 G HN 0.957 nan 8.290 nan 0.000 0.533 311 G N -2.444 106.006 108.800 -0.583 0.000 2.548 311 G HA2 0.707 4.667 3.960 -0.000 0.000 0.301 311 G HA3 0.707 4.667 3.960 -0.000 0.000 0.301 311 G C -1.624 172.688 174.900 -0.981 0.000 1.349 311 G CA 0.279 44.802 45.100 -0.961 0.000 0.792 311 G HN 1.417 nan 8.290 nan 0.000 0.481 312 V N -0.799 118.894 119.914 -0.370 0.000 2.932 312 V HA 0.768 4.888 4.120 -0.000 0.000 0.307 312 V C -1.195 175.050 176.094 0.253 0.000 1.147 312 V CA -0.710 61.585 62.300 -0.009 0.000 0.951 312 V CB 1.869 33.717 31.823 0.041 0.000 1.031 312 V HN 1.310 nan 8.190 nan 0.000 0.426 313 V N 7.619 127.707 119.914 0.290 0.000 2.656 313 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 313 V C -0.665 175.533 176.094 0.174 0.000 1.051 313 V CA -0.516 61.929 62.300 0.242 0.000 0.893 313 V CB 1.791 33.757 31.823 0.238 0.000 0.999 313 V HN 0.993 nan 8.190 nan 0.000 0.426 314 M N 6.544 126.228 119.600 0.139 0.000 2.259 314 M HA 0.866 5.346 4.480 -0.000 0.000 0.304 314 M C -0.805 175.549 176.300 0.091 0.000 1.019 314 M CA -0.344 55.027 55.300 0.118 0.000 0.922 314 M CB 1.692 34.365 32.600 0.122 0.000 1.600 314 M HN 0.892 nan 8.290 nan 0.000 0.433 315 A N 3.238 126.109 122.820 0.085 0.000 2.414 315 A HA 0.941 5.261 4.320 -0.000 0.000 0.306 315 A C -0.675 176.947 177.584 0.063 0.000 1.054 315 A CA -0.549 51.529 52.037 0.068 0.000 0.724 315 A CB 1.666 20.709 19.000 0.072 0.000 1.267 315 A HN 0.921 nan 8.150 nan 0.000 0.418 316 G N 1.126 109.955 108.800 0.048 0.000 2.563 316 G HA2 0.577 4.537 3.960 -0.000 0.000 0.302 316 G HA3 0.577 4.537 3.960 -0.000 0.000 0.302 316 G C -0.815 174.109 174.900 0.041 0.000 1.301 316 G CA -0.412 44.715 45.100 0.043 0.000 0.965 316 G HN 0.852 nan 8.290 nan 0.000 0.480 317 D N -0.167 120.256 120.400 0.038 0.000 2.414 317 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 317 D C 0.195 176.507 176.300 0.018 0.000 1.252 317 D CA -0.562 53.456 54.000 0.030 0.000 0.999 317 D CB 1.278 42.091 40.800 0.022 0.000 1.093 317 D HN 0.220 nan 8.370 nan 0.000 0.515 318 R N -0.732 119.771 120.500 0.006 0.000 2.508 318 R HA 0.173 4.513 4.340 -0.000 0.000 0.300 318 R C 0.626 176.924 176.300 -0.004 0.000 0.970 318 R CA -0.417 55.682 56.100 -0.001 0.000 1.102 318 R CB -0.063 30.228 30.300 -0.015 0.000 1.246 318 R HN 0.485 nan 8.270 nan 0.000 0.539 319 R N 1.447 121.945 120.500 -0.005 0.000 2.532 319 R HA 0.342 4.682 4.340 -0.000 0.000 0.272 319 R C -0.618 175.684 176.300 0.003 0.000 1.032 319 R CA -0.042 56.054 56.100 -0.007 0.000 1.089 319 R CB 0.971 31.262 30.300 -0.016 0.000 1.098 319 R HN 0.074 nan 8.270 nan 0.000 0.526 320 S N 0.693 116.394 115.700 0.001 0.000 2.548 320 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 320 S C -0.882 173.718 174.600 0.001 0.000 1.129 320 S CA -0.797 57.407 58.200 0.006 0.000 0.931 320 S CB 1.867 65.074 63.200 0.012 0.000 1.068 320 S HN 0.722 nan 8.310 nan 0.000 0.480 321 T N -0.455 114.101 114.554 0.002 0.000 2.924 321 T HA 0.690 5.040 4.350 -0.000 0.000 0.291 321 T C -0.854 173.847 174.700 0.002 0.000 1.045 321 T CA -0.715 61.385 62.100 -0.000 0.000 1.015 321 T CB 1.841 70.709 68.868 -0.001 0.000 1.103 321 T HN 0.733 nan 8.240 nan 0.000 0.496 322 Q N 0.672 120.472 119.800 0.000 0.000 2.616 322 Q HA 0.493 4.833 4.340 -0.000 0.000 0.250 322 Q C 0.703 176.703 176.000 0.000 0.000 0.991 322 Q CA 0.299 56.103 55.803 0.001 0.000 0.707 322 Q CB 0.229 28.967 28.738 0.001 0.000 1.247 322 Q HN 1.351 nan 8.270 nan 0.000 0.491 323 G N 3.144 111.945 108.800 0.001 0.000 2.543 323 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.286 323 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.286 323 G C 0.471 175.371 174.900 -0.000 0.000 1.153 323 G CA 0.339 45.439 45.100 0.001 0.000 0.968 323 G HN 0.598 nan 8.290 nan 0.000 0.544 324 N N 0.896 119.595 118.700 -0.002 0.000 2.373 324 N HA 0.182 4.922 4.740 -0.000 0.000 0.181 324 N C 1.063 176.569 175.510 -0.007 0.000 1.082 324 N CA 0.389 53.436 53.050 -0.005 0.000 0.885 324 N CB 0.021 38.505 38.487 -0.005 0.000 0.977 324 N HN 0.544 nan 8.380 nan 0.000 0.462 325 M N 0.987 120.584 119.600 -0.006 0.000 2.200 325 M HA 0.227 4.707 4.480 -0.000 0.000 0.355 325 M C 0.112 176.407 176.300 -0.007 0.000 1.283 325 M CA -0.045 55.251 55.300 -0.007 0.000 1.124 325 M CB 1.280 33.877 32.600 -0.005 0.000 1.625 325 M HN -0.189 nan 8.290 nan 0.000 0.463 326 I N 2.635 123.199 120.570 -0.010 0.000 2.421 326 I HA -0.023 4.147 4.170 -0.000 0.000 0.291 326 I C 1.101 177.213 176.117 -0.008 0.000 1.089 326 I CA 0.103 61.396 61.300 -0.012 0.000 1.354 326 I CB 0.748 38.737 38.000 -0.018 0.000 1.413 326 I HN 0.842 nan 8.210 nan 0.000 0.513 327 S N 3.542 119.240 115.700 -0.005 0.000 2.503 327 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 327 S C 0.672 175.272 174.600 -0.000 0.000 1.003 327 S CA -0.062 58.137 58.200 -0.002 0.000 0.910 327 S CB 0.576 63.776 63.200 0.002 0.000 0.790 327 S HN 0.689 nan 8.310 nan 0.000 0.514 328 G N 0.207 109.005 108.800 -0.002 0.000 2.746 328 G HA2 0.593 4.553 3.960 -0.000 0.000 0.297 328 G HA3 0.593 4.553 3.960 -0.000 0.000 0.297 328 G C -0.327 174.567 174.900 -0.008 0.000 1.426 328 G CA -0.954 44.146 45.100 -0.001 0.000 0.989 328 G HN 0.120 nan 8.290 nan 0.000 0.520 329 R N 0.179 120.672 120.500 -0.013 0.000 2.487 329 R HA 0.215 4.555 4.340 -0.000 0.000 0.272 329 R C -0.207 176.077 176.300 -0.025 0.000 0.928 329 R CA -0.165 55.919 56.100 -0.026 0.000 1.077 329 R CB 1.295 31.573 30.300 -0.037 0.000 1.265 329 R HN 0.436 nan 8.270 nan 0.000 0.537 330 D N 1.039 121.434 120.400 -0.009 0.000 2.535 330 D HA 0.097 4.737 4.640 -0.000 0.000 0.229 330 D C -0.214 176.095 176.300 0.015 0.000 1.238 330 D CA 0.125 54.125 54.000 -0.001 0.000 0.824 330 D CB 1.358 42.161 40.800 0.005 0.000 1.045 330 D HN -0.128 nan 8.370 nan 0.000 0.500 331 V N 1.615 121.540 119.914 0.019 0.000 2.599 331 V HA 0.024 4.144 4.120 -0.000 0.000 0.300 331 V C 0.797 176.911 176.094 0.033 0.000 1.034 331 V CA 0.089 62.412 62.300 0.038 0.000 1.115 331 V CB 0.887 32.733 31.823 0.039 0.000 0.934 331 V HN 0.038 nan 8.190 nan 0.000 0.485 332 R N 3.944 124.477 120.500 0.054 0.000 2.255 332 R HA 0.396 4.736 4.340 -0.000 0.000 0.326 332 R C 0.421 176.749 176.300 0.046 0.000 0.986 332 R CA -0.501 55.587 56.100 -0.020 0.000 0.847 332 R CB 0.708 30.956 30.300 -0.087 0.000 1.111 332 R HN 0.753 nan 8.270 nan 0.000 0.452 333 K N 2.398 122.794 120.400 -0.007 0.000 2.412 333 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 333 K C -0.446 176.208 176.600 0.090 0.000 1.102 333 K CA -0.034 56.311 56.287 0.096 0.000 1.027 333 K CB 1.446 33.987 32.500 0.069 0.000 0.931 333 K HN 0.231 nan 8.250 nan 0.000 0.557 334 V N 1.990 121.843 119.914 -0.102 0.000 2.409 334 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 334 V C -1.223 174.699 176.094 -0.287 0.000 1.020 334 V CA -0.797 61.469 62.300 -0.056 0.000 0.848 334 V CB 0.607 32.412 31.823 -0.030 0.000 0.990 334 V HN 0.056 nan 8.190 nan 0.000 0.430 335 Y N 3.494 123.855 120.300 0.102 0.000 2.442 335 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 335 Y C 0.235 176.204 175.900 0.115 0.000 0.976 335 Y CA -0.853 57.307 58.100 0.100 0.000 1.040 335 Y CB 1.895 40.418 38.460 0.105 0.000 1.228 335 Y HN 0.468 nan 8.280 nan 0.000 0.451 336 I N 2.792 123.504 120.570 0.236 0.000 2.533 336 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 336 I C 0.881 177.112 176.117 0.190 0.000 1.109 336 I CA 0.496 61.900 61.300 0.174 0.000 1.412 336 I CB 0.940 39.003 38.000 0.105 0.000 1.396 336 I HN 0.854 nan 8.210 nan 0.000 0.543 337 T N 0.167 114.832 114.554 0.185 0.000 3.014 337 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 337 T C 0.117 174.840 174.700 0.038 0.000 1.060 337 T CA -0.129 62.057 62.100 0.144 0.000 1.040 337 T CB 0.094 69.129 68.868 0.278 0.000 0.971 337 T HN 0.759 nan 8.240 nan 0.000 0.497 338 D N -0.345 120.089 120.400 0.057 0.000 2.738 338 D HA 0.111 4.751 4.640 -0.000 0.000 0.308 338 D C -0.735 175.574 176.300 0.014 0.000 1.311 338 D CA -0.466 53.550 54.000 0.026 0.000 0.799 338 D CB 0.395 41.200 40.800 0.009 0.000 1.332 338 D HN -0.227 nan 8.370 nan 0.000 0.441 339 D N -0.826 119.551 120.400 -0.039 0.000 2.221 339 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 339 D C 0.428 176.449 176.300 -0.465 0.000 0.982 339 D CA 1.475 55.319 54.000 -0.261 0.000 0.857 339 D CB -0.086 40.517 40.800 -0.328 0.000 0.934 339 D HN 0.392 nan 8.370 nan 0.000 0.475 340 Y N -0.824 119.536 120.300 0.101 0.000 2.682 340 Y HA 0.189 4.739 4.550 -0.000 0.000 0.251 340 Y C 0.392 176.411 175.900 0.197 0.000 1.172 340 Y CA -0.383 57.802 58.100 0.143 0.000 1.186 340 Y CB 0.791 39.349 38.460 0.162 0.000 1.216 340 Y HN -0.192 nan 8.280 nan 0.000 0.540 341 T N -1.650 113.067 114.554 0.272 0.000 2.900 341 T HA 0.909 5.259 4.350 -0.000 0.000 0.303 341 T C -0.802 174.049 174.700 0.251 0.000 1.142 341 T CA -0.870 61.413 62.100 0.306 0.000 1.007 341 T CB 2.229 71.316 68.868 0.364 0.000 1.156 341 T HN 0.062 nan 8.240 nan 0.000 0.490 342 A N 1.460 124.443 122.820 0.271 0.000 2.549 342 A HA 0.928 5.248 4.320 -0.000 0.000 0.297 342 A C -0.120 177.622 177.584 0.263 0.000 1.061 342 A CA -0.780 51.403 52.037 0.244 0.000 0.690 342 A CB 1.614 20.724 19.000 0.183 0.000 1.287 342 A HN 1.550 nan 8.150 nan 0.000 0.402 343 T N -1.046 113.672 114.554 0.274 0.000 2.887 343 T HA 0.819 5.169 4.350 -0.000 0.000 0.288 343 T C -0.071 174.759 174.700 0.216 0.000 1.021 343 T CA -0.197 62.050 62.100 0.244 0.000 1.000 343 T CB 1.893 70.930 68.868 0.282 0.000 1.034 343 T HN 1.770 nan 8.240 nan 0.000 0.467 344 G N 1.651 110.540 108.800 0.149 0.000 2.687 344 G HA2 0.661 4.621 3.960 -0.000 0.000 0.301 344 G HA3 0.661 4.621 3.960 -0.000 0.000 0.301 344 G C -1.174 173.757 174.900 0.053 0.000 1.416 344 G CA -0.869 44.300 45.100 0.116 0.000 1.005 344 G HN 0.890 nan 8.290 nan 0.000 0.509 345 I N 1.763 122.359 120.570 0.042 0.000 2.466 345 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 345 I C 0.507 176.625 176.117 0.001 0.000 1.026 345 I CA -1.085 60.195 61.300 -0.034 0.000 1.078 345 I CB 2.392 40.333 38.000 -0.098 0.000 1.249 345 I HN 0.581 nan 8.210 nan 0.000 0.429 346 A N 5.416 128.231 122.820 -0.009 0.000 3.063 346 A HA 0.666 4.986 4.320 -0.000 0.000 0.263 346 A C 0.460 178.043 177.584 -0.002 0.000 1.736 346 A CA 0.017 52.058 52.037 0.008 0.000 1.408 346 A CB -0.749 18.259 19.000 0.013 0.000 1.108 346 A HN 0.941 nan 8.150 nan 0.000 0.621 347 G N -0.403 108.400 108.800 0.004 0.000 2.911 347 G HA2 0.589 4.549 3.960 -0.000 0.000 0.299 347 G HA3 0.589 4.549 3.960 -0.000 0.000 0.299 347 G C 0.055 174.968 174.900 0.022 0.000 1.283 347 G CA 0.220 45.322 45.100 0.003 0.000 0.805 347 G HN 0.695 nan 8.290 nan 0.000 0.548 348 T N -1.694 112.873 114.554 0.021 0.000 2.802 348 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 348 T C 1.847 176.579 174.700 0.053 0.000 1.053 348 T CA 0.828 62.947 62.100 0.031 0.000 1.058 348 T CB 1.160 70.042 68.868 0.024 0.000 0.988 348 T HN 1.365 nan 8.240 nan 0.000 0.539 349 A N 1.414 124.271 122.820 0.061 0.000 1.908 349 A HA 0.093 4.412 4.320 -0.000 0.000 0.218 349 A C 2.665 180.299 177.584 0.083 0.000 1.181 349 A CA 2.067 54.159 52.037 0.093 0.000 0.627 349 A CB -1.569 17.480 19.000 0.081 0.000 0.818 349 A HN 1.252 nan 8.150 nan 0.000 0.445 350 A N -0.716 122.134 122.820 0.050 0.000 1.873 350 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 350 A C 2.236 179.840 177.584 0.033 0.000 1.186 350 A CA 1.709 53.765 52.037 0.031 0.000 0.616 350 A CB -0.989 18.024 19.000 0.023 0.000 0.823 350 A HN 0.402 nan 8.150 nan 0.000 0.442 351 V N 0.024 119.962 119.914 0.040 0.000 2.332 351 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 351 V C 3.063 179.201 176.094 0.074 0.000 1.055 351 V CA 2.010 64.338 62.300 0.047 0.000 1.038 351 V CB -1.276 30.556 31.823 0.015 0.000 0.651 351 V HN 0.623 nan 8.190 nan 0.000 0.450 352 A N -0.622 122.247 122.820 0.082 0.000 1.877 352 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 352 A C 2.462 180.094 177.584 0.080 0.000 1.186 352 A CA 2.211 54.334 52.037 0.143 0.000 0.620 352 A CB -0.804 18.335 19.000 0.232 0.000 0.822 352 A HN 0.332 nan 8.150 nan 0.000 0.443 353 V N -0.191 119.681 119.914 -0.070 0.000 2.453 353 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 353 V C 2.393 178.345 176.094 -0.236 0.000 1.048 353 V CA 2.280 64.307 62.300 -0.455 0.000 1.049 353 V CB -0.508 31.094 31.823 -0.368 0.000 0.672 353 V HN 0.537 nan 8.190 nan 0.000 0.457 354 E N -0.509 119.650 120.200 -0.069 0.000 2.106 354 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 354 E C 1.927 178.528 176.600 0.002 0.000 0.984 354 E CA 1.450 57.832 56.400 -0.031 0.000 0.806 354 E CB -0.380 29.323 29.700 0.004 0.000 0.750 354 E HN 0.700 nan 8.360 nan 0.000 0.458 355 F N 1.482 121.389 119.950 -0.071 0.000 2.113 355 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 355 F C 2.295 178.089 175.800 -0.011 0.000 1.103 355 F CA 1.524 59.495 58.000 -0.048 0.000 1.248 355 F CB -0.235 38.730 39.000 -0.058 0.000 0.999 355 F HN -0.006 nan 8.300 nan 0.000 0.475 356 A N 0.428 123.342 122.820 0.157 0.000 1.908 356 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 356 A C 2.315 179.899 177.584 0.001 0.000 1.181 356 A CA 1.939 54.046 52.037 0.117 0.000 0.627 356 A CB -0.912 18.119 19.000 0.052 0.000 0.818 356 A HN 0.483 nan 8.150 nan 0.000 0.445 357 R N -0.931 119.511 120.500 -0.096 0.000 2.073 357 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 357 R C 2.066 178.312 176.300 -0.089 0.000 1.134 357 R CA 1.716 57.760 56.100 -0.094 0.000 0.952 357 R CB -0.428 29.806 30.300 -0.111 0.000 0.850 357 R HN 0.422 nan 8.270 nan 0.000 0.433 358 L N 0.142 121.291 121.223 -0.123 0.000 2.046 358 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 358 L C 2.013 178.807 176.870 -0.127 0.000 1.077 358 L CA 1.737 56.490 54.840 -0.145 0.000 0.747 358 L CB -0.888 41.054 42.059 -0.196 0.000 0.896 358 L HN 0.247 nan 8.230 nan 0.000 0.432 359 Y N 0.298 120.414 120.300 -0.308 0.000 2.181 359 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 359 Y C 2.407 178.240 175.900 -0.113 0.000 1.146 359 Y CA 1.451 59.401 58.100 -0.250 0.000 1.164 359 Y CB -0.748 37.553 38.460 -0.265 0.000 0.982 359 Y HN 0.251 nan 8.280 nan 0.000 0.515 360 A N -0.934 121.809 122.820 -0.128 0.000 1.933 360 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 360 A C 2.386 179.893 177.584 -0.128 0.000 1.175 360 A CA 1.838 53.784 52.037 -0.153 0.000 0.628 360 A CB -1.221 17.753 19.000 -0.044 0.000 0.814 360 A HN 0.314 nan 8.150 nan 0.000 0.444 361 V N -0.161 119.693 119.914 -0.100 0.000 2.307 361 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 361 V C 2.527 178.586 176.094 -0.059 0.000 1.045 361 V CA 2.337 64.596 62.300 -0.069 0.000 1.024 361 V CB -0.654 31.120 31.823 -0.081 0.000 0.651 361 V HN 0.801 nan 8.190 nan 0.000 0.449 362 E N 0.187 120.324 120.200 -0.105 0.000 2.085 362 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 362 E C 2.150 178.732 176.600 -0.029 0.000 0.994 362 E CA 1.484 57.845 56.400 -0.066 0.000 0.801 362 E CB -0.198 29.455 29.700 -0.079 0.000 0.743 362 E HN 0.566 nan 8.360 nan 0.000 0.453 363 L N 0.321 121.436 121.223 -0.180 0.000 2.056 363 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 363 L C 2.705 179.582 176.870 0.012 0.000 1.078 363 L CA 1.614 56.365 54.840 -0.148 0.000 0.749 363 L CB -0.423 41.451 42.059 -0.309 0.000 0.901 363 L HN 0.271 nan 8.230 nan 0.000 0.433 364 E N -0.672 119.533 120.200 0.007 0.000 2.152 364 E HA -0.255 4.094 4.350 -0.000 0.000 0.192 364 E C 2.091 178.745 176.600 0.091 0.000 0.983 364 E CA 0.729 57.156 56.400 0.045 0.000 0.818 364 E CB 0.101 29.813 29.700 0.020 0.000 0.758 364 E HN 0.445 nan 8.360 nan 0.000 0.467 365 H N -0.797 118.277 119.070 0.006 0.000 2.321 365 H HA -0.198 4.358 4.556 -0.000 0.000 0.300 365 H C 1.773 177.121 175.328 0.033 0.000 1.087 365 H CA 2.223 58.277 56.048 0.009 0.000 1.319 365 H CB -0.343 29.422 29.762 0.006 0.000 1.379 365 H HN 0.284 nan 8.280 nan 0.000 0.501 366 Y N 1.116 121.424 120.300 0.013 0.000 2.145 366 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 366 Y C 2.697 178.558 175.900 -0.065 0.000 1.145 366 Y CA 2.096 60.167 58.100 -0.047 0.000 1.148 366 Y CB -0.264 38.189 38.460 -0.011 0.000 0.981 366 Y HN 0.382 nan 8.280 nan 0.000 0.507 367 E N 0.245 120.528 120.200 0.138 0.000 2.097 367 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 367 E C 1.966 178.524 176.600 -0.070 0.000 1.000 367 E CA 1.728 58.160 56.400 0.053 0.000 0.804 367 E CB -0.063 29.695 29.700 0.097 0.000 0.740 367 E HN 0.525 nan 8.360 nan 0.000 0.454 368 K N -0.063 120.283 120.400 -0.089 0.000 2.155 368 K HA -0.045 4.274 4.320 -0.000 0.000 0.203 368 K C 2.276 178.767 176.600 -0.182 0.000 1.052 368 K CA 0.646 56.867 56.287 -0.110 0.000 0.948 368 K CB 0.047 32.495 32.500 -0.085 0.000 0.728 368 K HN 0.199 nan 8.250 nan 0.000 0.448 369 L N 0.894 121.944 121.223 -0.289 0.000 2.044 369 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 369 L C 1.862 178.544 176.870 -0.313 0.000 1.075 369 L CA 1.060 55.706 54.840 -0.323 0.000 0.747 369 L CB -0.044 41.760 42.059 -0.425 0.000 0.903 369 L HN 0.129 nan 8.230 nan 0.000 0.435 370 E N -0.661 119.276 120.200 -0.438 0.000 2.452 370 E HA 0.101 4.451 4.350 -0.000 0.000 0.197 370 E C 1.531 177.999 176.600 -0.220 0.000 1.022 370 E CA 0.778 56.935 56.400 -0.405 0.000 0.890 370 E CB 0.677 29.924 29.700 -0.754 0.000 0.918 370 E HN 0.447 nan 8.360 nan 0.000 0.496 371 G N 0.869 109.571 108.800 -0.163 0.000 2.199 371 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 371 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 371 G C 0.218 175.109 174.900 -0.015 0.000 0.982 371 G CA 0.502 45.559 45.100 -0.072 0.000 0.632 371 G HN 0.286 nan 8.290 nan 0.000 0.529 372 V N 0.621 120.540 119.914 0.009 0.000 3.087 372 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 372 V C -2.425 173.796 176.094 0.211 0.000 1.187 372 V CA -1.701 60.659 62.300 0.101 0.000 0.999 372 V CB 2.484 34.365 31.823 0.097 0.000 1.049 372 V HN 0.035 nan 8.190 nan 0.000 0.431 373 P HA 0.349 nan 4.420 nan 0.000 0.274 373 P C -0.534 176.899 177.300 0.222 0.000 1.237 373 P CA -0.194 63.052 63.100 0.242 0.000 0.793 373 P CB 0.495 32.307 31.700 0.187 0.000 0.977 374 L N 0.726 121.960 121.223 0.019 0.000 2.483 374 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 374 L C 1.349 178.206 176.870 -0.021 0.000 1.220 374 L CA 0.077 54.779 54.840 -0.231 0.000 0.833 374 L CB -0.082 41.711 42.059 -0.442 0.000 1.102 374 L HN 0.497 nan 8.230 nan 0.000 0.490 375 T N -1.602 112.944 114.554 -0.013 0.000 2.766 375 T HA -0.000 4.350 4.350 -0.000 0.000 0.295 375 T C 0.903 175.638 174.700 0.058 0.000 1.024 375 T CA -0.279 61.877 62.100 0.094 0.000 1.018 375 T CB 0.397 69.298 68.868 0.055 0.000 1.002 375 T HN 0.427 nan 8.240 nan 0.000 0.532 376 F N 1.372 121.322 119.950 -0.001 0.000 2.126 376 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 376 F C 2.611 178.370 175.800 -0.069 0.000 1.096 376 F CA 1.667 59.650 58.000 -0.029 0.000 1.255 376 F CB -1.005 37.971 39.000 -0.040 0.000 0.997 376 F HN 0.747 nan 8.300 nan 0.000 0.479 377 A N -0.107 122.659 122.820 -0.091 0.000 1.933 377 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 377 A C 2.485 179.895 177.584 -0.290 0.000 1.175 377 A CA 1.554 53.468 52.037 -0.206 0.000 0.628 377 A CB -1.711 17.243 19.000 -0.076 0.000 0.814 377 A HN 0.476 nan 8.150 nan 0.000 0.444 378 G N -0.401 108.265 108.800 -0.224 0.000 2.422 378 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 378 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 378 G C 1.649 176.387 174.900 -0.270 0.000 1.140 378 G CA 0.950 45.906 45.100 -0.241 0.000 0.775 378 G HN 0.569 nan 8.290 nan 0.000 0.545 379 K N -0.095 120.123 120.400 -0.305 0.000 2.057 379 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 379 K C 2.385 178.859 176.600 -0.211 0.000 1.050 379 K CA 0.821 56.971 56.287 -0.229 0.000 0.935 379 K CB -0.201 32.142 32.500 -0.262 0.000 0.715 379 K HN 0.322 nan 8.250 nan 0.000 0.439 380 I N 1.319 121.601 120.570 -0.479 0.000 2.252 380 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 380 I C 2.224 178.105 176.117 -0.393 0.000 1.102 380 I CA 1.001 62.009 61.300 -0.486 0.000 1.385 380 I CB -0.342 37.198 38.000 -0.767 0.000 1.064 380 I HN 0.185 nan 8.210 nan 0.000 0.414 381 N N 0.952 119.422 118.700 -0.384 0.000 2.120 381 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 381 N C 1.955 177.399 175.510 -0.110 0.000 1.024 381 N CA 1.359 54.257 53.050 -0.253 0.000 0.852 381 N CB 0.046 38.413 38.487 -0.201 0.000 1.003 381 N HN 0.038 nan 8.380 nan 0.000 0.424 382 R N 0.179 120.634 120.500 -0.075 0.000 2.096 382 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 382 R C 1.992 178.320 176.300 0.046 0.000 1.127 382 R CA 0.484 56.589 56.100 0.008 0.000 0.968 382 R CB -1.384 28.936 30.300 0.033 0.000 0.861 382 R HN 0.322 nan 8.270 nan 0.000 0.440 383 L N 0.843 122.085 121.223 0.032 0.000 2.046 383 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 383 L C 2.166 179.002 176.870 -0.057 0.000 1.077 383 L CA 1.987 56.741 54.840 -0.144 0.000 0.747 383 L CB -0.818 41.064 42.059 -0.295 0.000 0.896 383 L HN 0.174 nan 8.230 nan 0.000 0.432 384 A N -0.445 122.423 122.820 0.081 0.000 1.902 384 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 384 A C 2.274 179.922 177.584 0.107 0.000 1.181 384 A CA 2.092 54.262 52.037 0.222 0.000 0.623 384 A CB -0.872 18.285 19.000 0.262 0.000 0.818 384 A HN 0.501 nan 8.150 nan 0.000 0.443 385 I N -1.070 119.531 120.570 0.052 0.000 2.315 385 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 385 I C 2.687 178.814 176.117 0.016 0.000 1.117 385 I CA 1.692 63.015 61.300 0.037 0.000 1.404 385 I CB -0.184 37.828 38.000 0.020 0.000 1.071 385 I HN 0.473 nan 8.210 nan 0.000 0.419 386 M N 0.205 119.799 119.600 -0.011 0.000 2.132 386 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 386 M C 2.239 178.557 176.300 0.029 0.000 1.065 386 M CA 1.647 56.925 55.300 -0.035 0.000 1.122 386 M CB 0.100 32.613 32.600 -0.145 0.000 1.365 386 M HN 0.010 nan 8.290 nan 0.000 0.411 387 V N 0.661 120.584 119.914 0.014 0.000 2.358 387 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 387 V C 2.301 178.397 176.094 0.002 0.000 1.047 387 V CA 1.866 64.147 62.300 -0.032 0.000 1.035 387 V CB -0.810 30.814 31.823 -0.333 0.000 0.658 387 V HN 0.490 nan 8.190 nan 0.000 0.452 388 R N 0.090 120.610 120.500 0.034 0.000 2.148 388 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 388 R C 2.337 178.658 176.300 0.036 0.000 1.103 388 R CA 1.168 57.299 56.100 0.051 0.000 0.983 388 R CB -0.563 29.785 30.300 0.079 0.000 0.874 388 R HN 0.587 nan 8.270 nan 0.000 0.451 389 G N 0.247 109.065 108.800 0.030 0.000 2.511 389 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 389 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 389 G C 1.067 175.980 174.900 0.021 0.000 1.133 389 G CA 0.286 45.398 45.100 0.021 0.000 0.792 389 G HN 0.241 nan 8.290 nan 0.000 0.539 390 N N -0.315 118.404 118.700 0.031 0.000 2.405 390 N HA 0.176 4.916 4.740 -0.000 0.000 0.175 390 N C 2.037 177.559 175.510 0.020 0.000 1.051 390 N CA 0.129 53.200 53.050 0.035 0.000 0.899 390 N CB 0.114 38.643 38.487 0.071 0.000 1.000 390 N HN 0.231 nan 8.380 nan 0.000 0.451 391 L N -0.521 120.711 121.223 0.016 0.000 2.162 391 L HA 0.245 4.585 4.340 -0.000 0.000 0.205 391 L C 1.013 177.891 176.870 0.013 0.000 1.086 391 L CA 0.223 55.069 54.840 0.011 0.000 0.778 391 L CB -0.207 41.860 42.059 0.013 0.000 0.928 391 L HN 0.087 nan 8.230 nan 0.000 0.446 400 A N 3.454 126.236 122.820 -0.064 0.000 2.301 400 A HA 0.843 5.163 4.320 -0.000 0.000 0.312 400 A C -1.083 176.410 177.584 -0.152 0.000 1.182 400 A CA -0.382 51.606 52.037 -0.081 0.000 0.826 400 A CB 0.484 19.444 19.000 -0.066 0.000 1.134 400 A HN 0.588 nan 8.150 nan 0.000 0.501 401 L N 4.132 125.281 121.223 -0.124 0.000 2.307 401 L HA 0.460 4.800 4.340 -0.000 0.000 0.282 401 L C -1.863 174.902 176.870 -0.176 0.000 1.051 401 L CA -1.753 52.991 54.840 -0.159 0.000 0.804 401 L CB 1.350 43.404 42.059 -0.008 0.000 1.197 401 L HN 0.531 nan 8.230 nan 0.000 0.431 402 P HA 0.205 nan 4.420 nan 0.000 0.276 402 P C -1.251 176.114 177.300 0.107 0.000 1.244 402 P CA -0.553 62.421 63.100 -0.211 0.000 0.801 402 P CB 1.740 33.158 31.700 -0.469 0.000 1.006 403 L N 2.544 123.829 121.223 0.103 0.000 2.319 403 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 403 L C -0.991 175.983 176.870 0.174 0.000 1.005 403 L CA -0.881 54.053 54.840 0.157 0.000 0.828 403 L CB 0.790 42.916 42.059 0.113 0.000 1.227 403 L HN 0.203 nan 8.230 nan 0.000 0.415 404 L N 5.246 126.600 121.223 0.218 0.000 2.295 404 L HA 0.916 5.256 4.340 -0.000 0.000 0.285 404 L C -0.509 176.506 176.870 0.241 0.000 1.035 404 L CA -0.003 54.977 54.840 0.233 0.000 0.806 404 L CB 1.482 43.690 42.059 0.248 0.000 1.214 404 L HN 0.752 nan 8.230 nan 0.000 0.426 405 A N 3.352 126.319 122.820 0.245 0.000 2.342 405 A HA 0.944 5.264 4.320 -0.000 0.000 0.323 405 A C -0.241 177.505 177.584 0.271 0.000 1.125 405 A CA 0.160 52.329 52.037 0.220 0.000 0.785 405 A CB 1.251 20.358 19.000 0.179 0.000 1.221 405 A HN 1.015 nan 8.150 nan 0.000 0.463 406 G N -0.610 108.322 108.800 0.220 0.000 2.687 406 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 406 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 406 G C -2.132 172.786 174.900 0.030 0.000 1.420 406 G CA -0.421 44.816 45.100 0.230 0.000 0.796 406 G HN 1.015 nan 8.290 nan 0.000 0.485 407 Y N 0.786 121.040 120.300 -0.075 0.000 2.331 407 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 407 Y C -1.126 174.595 175.900 -0.299 0.000 1.020 407 Y CA -0.974 57.027 58.100 -0.165 0.000 1.136 407 Y CB 2.189 40.670 38.460 0.036 0.000 1.157 407 Y HN 0.472 nan 8.280 nan 0.000 0.444 408 D N 5.867 125.781 120.400 -0.810 0.000 2.393 408 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 408 D C 0.813 176.744 176.300 -0.615 0.000 1.192 408 D CA 0.157 53.798 54.000 -0.598 0.000 0.882 408 D CB 0.762 41.252 40.800 -0.515 0.000 1.038 408 D HN 0.739 nan 8.370 nan 0.000 0.499 409 I N 3.614 123.851 120.570 -0.554 0.000 2.700 409 I HA -0.170 4.000 4.170 -0.000 0.000 0.261 409 I C 1.117 176.971 176.117 -0.439 0.000 1.219 409 I CA 1.433 62.413 61.300 -0.533 0.000 1.463 409 I CB -0.225 37.290 38.000 -0.808 0.000 1.092 409 I HN 0.483 nan 8.210 nan 0.000 0.452 410 H N -0.384 118.593 119.070 -0.155 0.000 2.551 410 H HA 0.499 5.055 4.556 -0.000 0.000 0.271 410 H C 1.000 176.266 175.328 -0.103 0.000 0.984 410 H CA 0.081 56.072 56.048 -0.095 0.000 1.164 410 H CB 0.034 29.764 29.762 -0.054 0.000 1.437 410 H HN 0.291 nan 8.280 nan 0.000 0.550 411 A N 0.838 123.600 122.820 -0.097 0.000 2.386 411 A HA 0.147 4.467 4.320 -0.000 0.000 0.248 411 A C 1.561 179.101 177.584 -0.073 0.000 1.082 411 A CA 0.124 52.096 52.037 -0.109 0.000 0.789 411 A CB 0.365 19.233 19.000 -0.220 0.000 1.025 411 A HN 0.476 nan 8.150 nan 0.000 0.490 412 S N 0.710 116.381 115.700 -0.048 0.000 2.355 412 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 412 S C 0.575 175.155 174.600 -0.033 0.000 1.031 412 S CA 1.358 59.541 58.200 -0.028 0.000 0.993 412 S CB -0.344 62.845 63.200 -0.018 0.000 0.859 412 S HN 0.787 nan 8.310 nan 0.000 0.453 413 D N 2.678 123.048 120.400 -0.050 0.000 2.443 413 D HA 0.421 5.061 4.640 -0.000 0.000 0.221 413 D C -2.092 174.169 176.300 -0.065 0.000 1.097 413 D CA -2.694 51.281 54.000 -0.041 0.000 0.865 413 D CB 1.433 42.212 40.800 -0.034 0.000 1.034 413 D HN -0.031 nan 8.370 nan 0.000 0.511 414 P HA -0.144 nan 4.420 nan 0.000 0.221 414 P C 1.171 178.507 177.300 0.060 0.000 1.145 414 P CA 0.807 63.921 63.100 0.022 0.000 0.795 414 P CB 0.317 32.079 31.700 0.103 0.000 0.775 415 Q N -0.708 119.111 119.800 0.031 0.000 2.230 415 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 415 Q C 1.325 177.322 176.000 -0.004 0.000 0.963 415 Q CA 1.483 57.310 55.803 0.039 0.000 0.866 415 Q CB -0.387 28.373 28.738 0.036 0.000 0.931 415 Q HN 0.358 nan 8.270 nan 0.000 0.452 416 S N -1.904 113.762 115.700 -0.055 0.000 2.741 416 S HA 0.501 4.971 4.470 -0.000 0.000 0.247 416 S C 1.042 175.528 174.600 -0.189 0.000 1.050 416 S CA 0.084 58.231 58.200 -0.088 0.000 1.025 416 S CB 0.825 63.991 63.200 -0.056 0.000 0.897 416 S HN 0.198 nan 8.310 nan 0.000 0.508 417 A N 1.174 123.811 122.820 -0.305 0.000 2.208 417 A HA 0.551 4.871 4.320 -0.000 0.000 0.209 417 A C 1.330 178.509 177.584 -0.676 0.000 1.161 417 A CA 0.263 51.935 52.037 -0.609 0.000 0.782 417 A CB -0.781 17.602 19.000 -1.028 0.000 0.816 417 A HN 0.691 nan 8.150 nan 0.000 0.477 418 G N 0.224 108.807 108.800 -0.361 0.000 2.441 418 G HA2 0.447 4.407 3.960 -0.000 0.000 0.243 418 G HA3 0.447 4.407 3.960 -0.000 0.000 0.243 418 G C -0.119 174.633 174.900 -0.246 0.000 1.281 418 G CA -0.378 44.593 45.100 -0.216 0.000 0.854 418 G HN 0.271 nan 8.290 nan 0.000 0.560 419 R N 1.217 121.573 120.500 -0.239 0.000 2.686 419 R HA 0.479 4.819 4.340 -0.000 0.000 0.283 419 R C -0.986 175.317 176.300 0.005 0.000 0.978 419 R CA -0.758 55.220 56.100 -0.204 0.000 0.897 419 R CB 2.266 32.215 30.300 -0.586 0.000 1.192 419 R HN 0.473 nan 8.270 nan 0.000 0.457 420 I N 1.974 122.578 120.570 0.057 0.000 2.447 420 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 420 I C -0.601 175.590 176.117 0.124 0.000 1.023 420 I CA -1.000 60.363 61.300 0.103 0.000 1.083 420 I CB 2.360 40.397 38.000 0.063 0.000 1.245 420 I HN 0.075 nan 8.210 nan 0.000 0.434 421 V N 4.902 124.910 119.914 0.157 0.000 2.531 421 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 421 V C -0.007 176.119 176.094 0.053 0.000 1.034 421 V CA -0.440 61.925 62.300 0.109 0.000 0.865 421 V CB 1.891 33.794 31.823 0.133 0.000 0.995 421 V HN 0.867 nan 8.190 nan 0.000 0.424 422 S N 4.065 119.730 115.700 -0.059 0.000 2.689 422 S HA 0.884 5.354 4.470 -0.000 0.000 0.306 422 S C -1.156 173.263 174.600 -0.302 0.000 1.104 422 S CA -0.630 57.547 58.200 -0.038 0.000 0.973 422 S CB 1.977 65.181 63.200 0.006 0.000 1.121 422 S HN 0.304 nan 8.310 nan 0.000 0.523 423 F N 1.113 121.088 119.950 0.041 0.000 2.539 423 F HA 0.395 4.922 4.527 -0.000 0.000 0.318 423 F C -0.129 175.673 175.800 0.002 0.000 1.135 423 F CA -0.750 57.272 58.000 0.036 0.000 0.915 423 F CB 1.757 40.768 39.000 0.019 0.000 1.176 423 F HN 0.764 nan 8.300 nan 0.000 0.440 424 D N 1.437 121.910 120.400 0.122 0.000 2.387 424 D HA 0.440 5.080 4.640 -0.000 0.000 0.251 424 D C 1.170 177.514 176.300 0.073 0.000 1.141 424 D CA -0.378 53.658 54.000 0.059 0.000 0.987 424 D CB 0.782 41.583 40.800 0.001 0.000 1.116 424 D HN 0.537 nan 8.370 nan 0.000 0.491 425 A N 0.750 123.591 122.820 0.035 0.000 1.940 425 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 425 A C 2.119 179.722 177.584 0.031 0.000 1.190 425 A CA 2.633 54.685 52.037 0.025 0.000 0.647 425 A CB -1.467 17.538 19.000 0.008 0.000 0.821 425 A HN 0.778 nan 8.150 nan 0.000 0.457 426 A N -2.179 120.661 122.820 0.033 0.000 2.235 426 A HA 0.393 4.713 4.320 -0.000 0.000 0.208 426 A C 1.835 179.460 177.584 0.068 0.000 1.172 426 A CA 1.253 53.311 52.037 0.036 0.000 0.786 426 A CB -0.973 18.038 19.000 0.019 0.000 0.804 426 A HN 2.083 nan 8.150 nan 0.000 0.479 427 G N -1.967 106.901 108.800 0.112 0.000 2.132 427 G HA2 0.006 3.966 3.960 -0.000 0.000 0.228 427 G HA3 0.006 3.966 3.960 -0.000 0.000 0.228 427 G C 0.535 175.621 174.900 0.310 0.000 1.000 427 G CA 0.163 45.381 45.100 0.197 0.000 0.693 427 G HN 1.361 nan 8.290 nan 0.000 0.515 428 G N 0.009 108.926 108.800 0.195 0.000 2.377 428 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 428 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 428 G C 0.588 175.480 174.900 -0.013 0.000 1.150 428 G CA -0.253 44.900 45.100 0.088 0.000 0.847 428 G HN 0.901 nan 8.290 nan 0.000 0.501 429 W N 1.612 122.779 121.300 -0.221 0.000 2.375 429 W HA 0.610 5.270 4.660 -0.000 0.000 0.336 429 W C -0.778 175.545 176.519 -0.326 0.000 1.160 429 W CA -1.289 55.715 57.345 -0.569 0.000 1.266 429 W CB 0.910 30.013 29.460 -0.596 0.000 1.195 429 W HN 0.416 nan 8.180 nan 0.000 0.599 430 N N 2.567 121.169 118.700 -0.164 0.000 2.478 430 N HA 0.268 5.008 4.740 -0.000 0.000 0.291 430 N C -1.655 173.880 175.510 0.042 0.000 1.090 430 N CA -0.520 52.444 53.050 -0.143 0.000 0.911 430 N CB 1.846 40.229 38.487 -0.175 0.000 1.546 430 N HN 0.438 nan 8.380 nan 0.000 0.500 431 I N 2.985 123.643 120.570 0.146 0.000 2.363 431 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 431 I C 0.393 176.531 176.117 0.036 0.000 1.075 431 I CA -0.266 61.124 61.300 0.150 0.000 1.333 431 I CB 0.534 38.671 38.000 0.229 0.000 1.415 431 I HN 0.274 nan 8.210 nan 0.000 0.502 432 E N 6.863 127.068 120.200 0.009 0.000 2.351 432 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 432 E C 0.378 176.942 176.600 -0.060 0.000 1.031 432 E CA 0.116 56.487 56.400 -0.047 0.000 0.911 432 E CB 0.930 30.594 29.700 -0.059 0.000 0.986 432 E HN 0.421 nan 8.360 nan 0.000 0.446 433 E N 1.748 121.898 120.200 -0.084 0.000 2.498 433 E HA 0.022 4.372 4.350 -0.000 0.000 0.203 433 E C 0.214 176.747 176.600 -0.111 0.000 1.013 433 E CA 0.144 56.498 56.400 -0.076 0.000 0.927 433 E CB 0.450 30.117 29.700 -0.054 0.000 1.012 433 E HN 0.500 nan 8.360 nan 0.000 0.482 434 E N -0.435 119.649 120.200 -0.192 0.000 2.463 434 E HA 0.177 4.527 4.350 -0.000 0.000 0.193 434 E C 0.924 177.267 176.600 -0.429 0.000 1.041 434 E CA 0.310 56.542 56.400 -0.281 0.000 0.879 434 E CB 0.705 30.193 29.700 -0.354 0.000 0.997 434 E HN 0.281 nan 8.360 nan 0.000 0.478 435 G N 1.219 109.823 108.800 -0.326 0.000 2.308 435 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.221 435 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.221 435 G C -0.081 174.619 174.900 -0.333 0.000 1.032 435 G CA 0.306 45.200 45.100 -0.343 0.000 0.623 435 G HN 0.341 nan 8.290 nan 0.000 0.506 436 Y N -1.170 118.920 120.300 -0.350 0.000 2.625 436 Y HA 0.882 5.432 4.550 -0.000 0.000 0.338 436 Y C -0.652 175.181 175.900 -0.112 0.000 1.123 436 Y CA -1.097 56.878 58.100 -0.208 0.000 1.046 436 Y CB 1.295 39.601 38.460 -0.256 0.000 1.299 436 Y HN 0.438 nan 8.280 nan 0.000 0.464 437 Q N 1.526 121.430 119.800 0.174 0.000 2.534 437 Q HA 0.873 5.213 4.340 -0.000 0.000 0.290 437 Q C -2.086 173.999 176.000 0.143 0.000 0.991 437 Q CA -0.324 55.551 55.803 0.119 0.000 0.783 437 Q CB 2.623 31.381 28.738 0.034 0.000 1.470 437 Q HN 1.304 nan 8.270 nan 0.000 0.406 438 A N 0.865 123.750 122.820 0.109 0.000 2.549 438 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 438 A C -1.346 176.276 177.584 0.064 0.000 1.061 438 A CA -0.040 52.051 52.037 0.090 0.000 0.690 438 A CB 1.300 20.356 19.000 0.092 0.000 1.287 438 A HN 1.203 nan 8.150 nan 0.000 0.402 439 V N -0.839 119.110 119.914 0.059 0.000 2.914 439 V HA 1.041 5.161 4.120 -0.000 0.000 0.314 439 V C 0.324 176.442 176.094 0.039 0.000 1.084 439 V CA 0.102 62.428 62.300 0.043 0.000 0.963 439 V CB 0.918 32.766 31.823 0.041 0.000 1.025 439 V HN 2.891 nan 8.190 nan 0.000 0.432 440 G N 2.397 111.214 108.800 0.028 0.000 2.434 440 G HA2 0.089 4.049 3.960 -0.000 0.000 0.671 440 G HA3 0.089 4.049 3.960 -0.000 0.000 0.671 440 G C 0.491 175.411 174.900 0.034 0.000 1.280 440 G CA 0.336 45.453 45.100 0.029 0.000 0.975 440 G HN 2.226 nan 8.290 nan 0.000 0.510 441 S N -1.266 114.460 115.700 0.043 0.000 2.447 441 S HA 0.208 4.678 4.470 -0.000 0.000 0.233 441 S C 1.987 176.655 174.600 0.112 0.000 1.006 441 S CA 1.867 60.102 58.200 0.059 0.000 0.957 441 S CB 0.111 63.346 63.200 0.058 0.000 0.773 441 S HN 2.143 nan 8.310 nan 0.000 0.507 442 G N 1.062 109.943 108.800 0.134 0.000 3.453 442 G HA2 0.267 4.227 3.960 -0.000 0.000 0.263 442 G HA3 0.267 4.227 3.960 -0.000 0.000 0.263 442 G C 1.212 176.223 174.900 0.184 0.000 1.060 442 G CA 0.320 45.575 45.100 0.258 0.000 0.793 442 G HN 0.603 nan 8.290 nan 0.000 0.532 443 S N 0.802 116.549 115.700 0.078 0.000 2.370 443 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 443 S C 2.178 176.783 174.600 0.008 0.000 1.033 443 S CA 0.936 59.164 58.200 0.046 0.000 1.011 443 S CB -0.297 62.919 63.200 0.025 0.000 0.852 443 S HN 0.079 nan 8.310 nan 0.000 0.457 444 L N 0.601 121.759 121.223 -0.107 0.000 2.046 444 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 444 L C 2.376 179.154 176.870 -0.153 0.000 1.077 444 L CA 1.308 56.030 54.840 -0.197 0.000 0.747 444 L CB -1.600 40.229 42.059 -0.384 0.000 0.896 444 L HN 0.274 nan 8.230 nan 0.000 0.432 445 F N -0.460 119.498 119.950 0.014 0.000 2.186 445 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 445 F C 2.458 178.262 175.800 0.007 0.000 1.090 445 F CA 0.966 58.971 58.000 0.008 0.000 1.307 445 F CB -1.229 37.771 39.000 0.000 0.000 1.019 445 F HN 0.048 nan 8.300 nan 0.000 0.489 446 A N 0.036 122.978 122.820 0.204 0.000 1.898 446 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 446 A C 2.250 179.855 177.584 0.035 0.000 1.181 446 A CA 1.483 53.584 52.037 0.107 0.000 0.620 446 A CB -0.560 18.497 19.000 0.095 0.000 0.819 446 A HN 0.301 nan 8.150 nan 0.000 0.442 447 K N -0.225 120.207 120.400 0.053 0.000 2.057 447 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 447 K C 2.268 178.892 176.600 0.040 0.000 1.050 447 K CA 1.387 57.718 56.287 0.074 0.000 0.935 447 K CB -0.144 32.453 32.500 0.163 0.000 0.715 447 K HN 0.412 nan 8.250 nan 0.000 0.439 448 S N 0.489 116.220 115.700 0.052 0.000 2.423 448 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 448 S C 1.975 176.598 174.600 0.038 0.000 1.014 448 S CA 1.220 59.454 58.200 0.056 0.000 0.965 448 S CB -0.066 63.173 63.200 0.065 0.000 0.785 448 S HN 0.313 nan 8.310 nan 0.000 0.495 449 S N 1.475 117.193 115.700 0.029 0.000 2.345 449 S HA 0.040 4.510 4.470 -0.000 0.000 0.219 449 S C 1.918 176.480 174.600 -0.063 0.000 1.031 449 S CA 0.855 59.064 58.200 0.015 0.000 0.984 449 S CB -0.338 62.890 63.200 0.046 0.000 0.874 449 S HN 0.423 nan 8.310 nan 0.000 0.451 450 M N 1.066 120.546 119.600 -0.199 0.000 2.267 450 M HA -0.113 4.366 4.480 -0.000 0.000 0.263 450 M C 2.305 178.378 176.300 -0.378 0.000 1.063 450 M CA 1.420 56.463 55.300 -0.428 0.000 1.090 450 M CB -0.324 31.701 32.600 -0.960 0.000 1.392 450 M HN 0.352 nan 8.290 nan 0.000 0.422 451 K N 0.460 120.743 120.400 -0.196 0.000 2.103 451 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 451 K C 1.750 178.409 176.600 0.098 0.000 1.048 451 K CA 1.180 57.520 56.287 0.088 0.000 0.930 451 K CB 0.184 32.766 32.500 0.137 0.000 0.716 451 K HN 0.143 nan 8.250 nan 0.000 0.444 452 K N 0.126 120.555 120.400 0.048 0.000 2.314 452 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 452 K C 1.701 178.331 176.600 0.050 0.000 1.045 452 K CA 0.562 56.881 56.287 0.054 0.000 0.988 452 K CB 0.405 32.930 32.500 0.041 0.000 0.783 452 K HN 0.245 nan 8.250 nan 0.000 0.484 453 L N -0.919 120.328 121.223 0.040 0.000 2.664 453 L HA 0.108 4.448 4.340 -0.000 0.000 0.233 453 L C 1.839 178.752 176.870 0.071 0.000 1.113 453 L CA -0.079 54.784 54.840 0.037 0.000 0.896 453 L CB -0.134 41.934 42.059 0.015 0.000 1.163 453 L HN -0.041 nan 8.230 nan 0.000 0.497 454 Y N 1.802 122.088 120.300 -0.023 0.000 2.256 454 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 454 Y C 2.821 178.757 175.900 0.060 0.000 1.155 454 Y CA 1.348 59.468 58.100 0.034 0.000 1.203 454 Y CB -0.192 38.347 38.460 0.130 0.000 0.980 454 Y HN 0.293 nan 8.280 nan 0.000 0.530 455 S N -0.589 115.103 115.700 -0.014 0.000 2.419 455 S HA -0.280 4.190 4.470 -0.000 0.000 0.235 455 S C 1.644 176.173 174.600 -0.118 0.000 1.019 455 S CA 1.544 59.699 58.200 -0.076 0.000 0.982 455 S CB -0.608 62.594 63.200 0.002 0.000 0.789 455 S HN 0.692 nan 8.310 nan 0.000 0.490 456 Q N 0.547 120.290 119.800 -0.094 0.000 2.435 456 Q HA 0.178 4.518 4.340 -0.000 0.000 0.207 456 Q C -0.097 175.835 176.000 -0.113 0.000 0.956 456 Q CA 0.322 56.077 55.803 -0.080 0.000 0.917 456 Q CB -0.045 28.666 28.738 -0.045 0.000 0.997 456 Q HN 0.409 nan 8.270 nan 0.000 0.497 457 V N 2.563 122.359 119.914 -0.198 0.000 2.341 457 V HA -0.012 4.108 4.120 -0.000 0.000 0.248 457 V C 1.144 177.142 176.094 -0.160 0.000 1.107 457 V CA 0.879 63.068 62.300 -0.185 0.000 1.069 457 V CB 0.142 31.829 31.823 -0.228 0.000 1.177 457 V HN 0.371 nan 8.190 nan 0.000 0.492 458 T N -0.362 114.139 114.554 -0.088 0.000 3.023 458 T HA 0.288 4.638 4.350 -0.000 0.000 0.253 458 T C 0.180 174.875 174.700 -0.007 0.000 1.038 458 T CA 0.332 62.404 62.100 -0.047 0.000 0.962 458 T CB 0.071 68.910 68.868 -0.049 0.000 1.018 458 T HN 0.731 nan 8.240 nan 0.000 0.521 459 D N -1.600 118.771 120.400 -0.048 0.000 2.792 459 D HA 0.457 5.097 4.640 -0.000 0.000 0.335 459 D C 1.214 177.216 176.300 -0.498 0.000 1.353 459 D CA -0.512 53.417 54.000 -0.119 0.000 0.839 459 D CB 0.135 40.869 40.800 -0.110 0.000 1.396 459 D HN -0.103 nan 8.370 nan 0.000 0.479 460 G N -0.834 107.445 108.800 -0.869 0.000 2.422 460 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 460 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 460 G C 0.725 175.331 174.900 -0.490 0.000 1.146 460 G CA 1.050 45.450 45.100 -1.166 0.000 0.769 460 G HN 0.519 nan 8.290 nan 0.000 0.547 461 D N 0.985 121.210 120.400 -0.291 0.000 2.123 461 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 461 D C 2.982 179.202 176.300 -0.133 0.000 0.976 461 D CA 1.569 55.468 54.000 -0.168 0.000 0.831 461 D CB -0.443 40.284 40.800 -0.122 0.000 0.974 461 D HN 0.467 nan 8.370 nan 0.000 0.469 462 S N 0.295 115.914 115.700 -0.134 0.000 2.402 462 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 462 S C 2.213 176.772 174.600 -0.068 0.000 1.021 462 S CA 1.110 59.255 58.200 -0.091 0.000 0.974 462 S CB -0.745 62.404 63.200 -0.084 0.000 0.800 462 S HN 0.260 nan 8.310 nan 0.000 0.484 463 G N 1.832 110.573 108.800 -0.097 0.000 2.408 463 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 463 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 463 G C 1.354 176.266 174.900 0.020 0.000 1.150 463 G CA 0.861 45.960 45.100 -0.001 0.000 0.776 463 G HN 0.473 nan 8.290 nan 0.000 0.542 464 L N 0.558 121.758 121.223 -0.038 0.000 2.056 464 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 464 L C 2.677 179.543 176.870 -0.006 0.000 1.078 464 L CA 2.021 56.854 54.840 -0.011 0.000 0.749 464 L CB -0.524 41.511 42.059 -0.040 0.000 0.901 464 L HN 0.230 nan 8.230 nan 0.000 0.433 465 R N -1.009 119.475 120.500 -0.027 0.000 2.073 465 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 465 R C 2.049 178.346 176.300 -0.005 0.000 1.134 465 R CA 1.942 58.026 56.100 -0.026 0.000 0.952 465 R CB -0.336 29.937 30.300 -0.044 0.000 0.850 465 R HN 0.350 nan 8.270 nan 0.000 0.433 466 V N 1.066 120.986 119.914 0.009 0.000 2.358 466 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 466 V C 2.486 178.606 176.094 0.043 0.000 1.047 466 V CA 1.809 64.125 62.300 0.027 0.000 1.035 466 V CB -0.672 31.180 31.823 0.048 0.000 0.658 466 V HN 0.561 nan 8.190 nan 0.000 0.452 467 A N -0.046 122.809 122.820 0.059 0.000 1.883 467 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 467 A C 2.390 180.015 177.584 0.069 0.000 1.186 467 A CA 2.293 54.372 52.037 0.070 0.000 0.624 467 A CB -0.750 18.299 19.000 0.083 0.000 0.822 467 A HN 0.348 nan 8.150 nan 0.000 0.444 468 V N -0.121 119.829 119.914 0.061 0.000 2.343 468 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 468 V C 2.494 178.650 176.094 0.103 0.000 1.051 468 V CA 2.284 64.630 62.300 0.078 0.000 1.036 468 V CB -0.718 31.135 31.823 0.049 0.000 0.654 468 V HN 0.777 nan 8.190 nan 0.000 0.451 469 E N 0.101 120.341 120.200 0.066 0.000 2.150 469 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 469 E C 2.195 178.871 176.600 0.127 0.000 0.985 469 E CA 1.076 57.525 56.400 0.082 0.000 0.814 469 E CB -0.147 29.563 29.700 0.016 0.000 0.752 469 E HN 0.585 nan 8.360 nan 0.000 0.466 470 A N 0.765 123.637 122.820 0.086 0.000 1.930 470 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 470 A C 2.113 179.755 177.584 0.097 0.000 1.175 470 A CA 0.764 52.844 52.037 0.072 0.000 0.627 470 A CB -0.467 18.551 19.000 0.030 0.000 0.815 470 A HN 0.286 nan 8.150 nan 0.000 0.443 471 L N -2.189 119.098 121.223 0.106 0.000 2.141 471 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 471 L C 2.539 179.464 176.870 0.091 0.000 1.094 471 L CA 1.490 56.387 54.840 0.095 0.000 0.763 471 L CB -0.504 41.612 42.059 0.097 0.000 0.908 471 L HN 0.602 nan 8.230 nan 0.000 0.437 472 Y N 0.814 121.128 120.300 0.023 0.000 2.200 472 Y HA -0.261 4.289 4.550 -0.000 0.000 0.290 472 Y C 2.344 178.239 175.900 -0.010 0.000 1.137 472 Y CA 1.631 59.737 58.100 0.011 0.000 1.163 472 Y CB -0.033 38.438 38.460 0.017 0.000 0.988 472 Y HN 0.192 nan 8.280 nan 0.000 0.518 473 D N -0.091 120.376 120.400 0.111 0.000 2.144 473 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 473 D C 2.237 178.493 176.300 -0.073 0.000 0.978 473 D CA 1.236 55.251 54.000 0.025 0.000 0.833 473 D CB -0.312 40.545 40.800 0.096 0.000 0.961 473 D HN 0.484 nan 8.370 nan 0.000 0.470 474 A N 1.250 124.068 122.820 -0.004 0.000 1.902 474 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 474 A C 2.327 179.837 177.584 -0.123 0.000 1.181 474 A CA 2.180 54.229 52.037 0.019 0.000 0.623 474 A CB -0.608 18.445 19.000 0.089 0.000 0.818 474 A HN 0.239 nan 8.150 nan 0.000 0.443 475 A N -0.566 122.159 122.820 -0.159 0.000 1.969 475 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 475 A C 1.818 179.225 177.584 -0.294 0.000 1.169 475 A CA 1.932 53.843 52.037 -0.211 0.000 0.635 475 A CB -0.543 18.323 19.000 -0.224 0.000 0.810 475 A HN 0.464 nan 8.150 nan 0.000 0.445 476 D N -0.476 119.699 120.400 -0.375 0.000 2.264 476 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 476 D C 0.781 176.867 176.300 -0.356 0.000 0.966 476 D CA 1.204 54.989 54.000 -0.358 0.000 0.864 476 D CB 0.026 40.626 40.800 -0.334 0.000 0.933 476 D HN 0.405 nan 8.370 nan 0.000 0.499 477 D N -1.038 119.050 120.400 -0.520 0.000 2.479 477 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 477 D C -0.422 175.462 176.300 -0.693 0.000 1.110 477 D CA 0.004 53.524 54.000 -0.802 0.000 0.841 477 D CB 0.660 40.500 40.800 -1.599 0.000 1.040 477 D HN 0.158 nan 8.370 nan 0.000 0.505 478 D N 0.157 120.312 120.400 -0.409 0.000 2.471 478 D HA 0.079 4.719 4.640 -0.000 0.000 0.245 478 D C 1.228 177.477 176.300 -0.085 0.000 1.116 478 D CA -0.399 53.536 54.000 -0.107 0.000 0.853 478 D CB 1.464 42.323 40.800 0.100 0.000 1.123 478 D HN -0.186 nan 8.370 nan 0.000 0.540 479 S N 2.628 118.292 115.700 -0.061 0.000 2.469 479 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 479 S C 1.757 176.338 174.600 -0.031 0.000 0.998 479 S CA 0.731 58.900 58.200 -0.053 0.000 0.957 479 S CB -0.158 63.019 63.200 -0.039 0.000 0.764 479 S HN 0.453 nan 8.310 nan 0.000 0.514 480 A N 0.600 123.415 122.820 -0.008 0.000 2.238 480 A HA 0.332 4.652 4.320 -0.000 0.000 0.208 480 A C 0.902 178.485 177.584 -0.001 0.000 1.177 480 A CA 0.308 52.346 52.037 0.001 0.000 0.804 480 A CB -0.257 18.755 19.000 0.019 0.000 0.823 480 A HN 0.463 nan 8.150 nan 0.000 0.482 481 T N 0.346 114.892 114.554 -0.013 0.000 2.797 481 T HA 0.527 4.877 4.350 -0.000 0.000 0.279 481 T C 0.289 174.964 174.700 -0.042 0.000 0.991 481 T CA -0.037 62.054 62.100 -0.015 0.000 0.979 481 T CB 1.586 70.454 68.868 -0.000 0.000 0.943 481 T HN 0.305 nan 8.240 nan 0.000 0.444 482 G N 1.551 110.331 108.800 -0.033 0.000 2.353 482 G HA2 0.539 4.499 3.960 -0.000 0.000 0.284 482 G HA3 0.539 4.499 3.960 -0.000 0.000 0.284 482 G C 0.467 175.332 174.900 -0.059 0.000 1.172 482 G CA -0.590 44.479 45.100 -0.051 0.000 0.854 482 G HN 0.868 nan 8.290 nan 0.000 0.485 483 G N 1.745 110.491 108.800 -0.091 0.000 2.580 483 G HA2 0.537 4.496 3.960 -0.000 0.000 0.278 483 G HA3 0.537 4.496 3.960 -0.000 0.000 0.278 483 G C -2.421 172.455 174.900 -0.040 0.000 1.212 483 G CA -1.035 44.013 45.100 -0.088 0.000 0.939 483 G HN 0.516 nan 8.290 nan 0.000 0.513 484 P HA 0.123 nan 4.420 nan 0.000 0.267 484 P C -0.826 176.381 177.300 -0.155 0.000 1.205 484 P CA 0.046 63.135 63.100 -0.018 0.000 0.765 484 P CB 0.815 32.680 31.700 0.275 0.000 0.828 485 D N 3.334 123.502 120.400 -0.387 0.000 2.473 485 D HA 0.118 4.758 4.640 -0.000 0.000 0.226 485 D C 0.934 177.027 176.300 -0.344 0.000 1.089 485 D CA -0.204 53.626 54.000 -0.284 0.000 0.883 485 D CB 0.448 41.102 40.800 -0.243 0.000 1.029 485 D HN 0.212 nan 8.370 nan 0.000 0.517 486 L N 2.639 123.776 121.223 -0.143 0.000 2.217 486 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 486 L C 2.229 179.089 176.870 -0.017 0.000 1.107 486 L CA 0.328 55.157 54.840 -0.020 0.000 0.783 486 L CB -0.039 42.065 42.059 0.075 0.000 0.919 486 L HN 0.293 nan 8.230 nan 0.000 0.442 487 V N 0.078 119.967 119.914 -0.042 0.000 2.307 487 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 487 V C 2.375 178.448 176.094 -0.035 0.000 1.045 487 V CA 1.740 64.024 62.300 -0.027 0.000 1.024 487 V CB -0.473 31.333 31.823 -0.028 0.000 0.651 487 V HN 0.436 nan 8.190 nan 0.000 0.449 488 R N -0.250 120.206 120.500 -0.073 0.000 2.300 488 R HA 0.256 4.596 4.340 -0.000 0.000 0.199 488 R C 1.438 177.694 176.300 -0.074 0.000 0.920 488 R CA 0.642 56.702 56.100 -0.068 0.000 1.046 488 R CB 0.270 30.521 30.300 -0.081 0.000 0.984 488 R HN 0.571 nan 8.270 nan 0.000 0.493 489 G N 2.113 110.841 108.800 -0.120 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 -0.078 174.687 174.900 -0.224 0.000 1.060 489 G CA -0.083 44.981 45.100 -0.058 0.000 0.833 489 G HN 0.232 nan 8.290 nan 0.000 0.498 490 I N -0.425 119.803 120.570 -0.570 0.000 2.378 490 I HA 0.711 4.881 4.170 -0.000 0.000 0.291 490 I C -0.037 175.609 176.117 -0.786 0.000 0.992 490 I CA -0.955 60.084 61.300 -0.435 0.000 1.154 490 I CB 1.187 39.055 38.000 -0.221 0.000 1.315 490 I HN 0.002 nan 8.210 nan 0.000 0.448 491 F N 5.285 125.242 119.950 0.011 0.000 2.620 491 F HA 0.567 5.094 4.527 -0.000 0.000 0.320 491 F C -2.318 173.489 175.800 0.012 0.000 1.069 491 F CA -2.436 55.574 58.000 0.017 0.000 0.953 491 F CB 1.146 40.155 39.000 0.015 0.000 1.322 491 F HN 0.171 nan 8.300 nan 0.000 0.479 492 P HA 0.097 nan 4.420 nan 0.000 0.267 492 P C -0.474 176.887 177.300 0.102 0.000 1.200 492 P CA -0.050 63.122 63.100 0.119 0.000 0.772 492 P CB 0.440 32.212 31.700 0.120 0.000 0.855 493 T N -0.630 113.954 114.554 0.050 0.000 2.934 493 T HA 0.797 5.147 4.350 -0.000 0.000 0.283 493 T C -0.478 174.233 174.700 0.018 0.000 1.005 493 T CA -0.725 61.386 62.100 0.019 0.000 1.041 493 T CB 1.343 70.190 68.868 -0.035 0.000 1.042 493 T HN 0.454 nan 8.240 nan 0.000 0.505 494 A N 0.956 123.782 122.820 0.010 0.000 2.589 494 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 494 A C -1.260 176.337 177.584 0.021 0.000 1.062 494 A CA -0.807 51.245 52.037 0.024 0.000 0.686 494 A CB 1.683 20.705 19.000 0.036 0.000 1.282 494 A HN 0.898 nan 8.150 nan 0.000 0.404 495 V N 2.093 122.033 119.914 0.043 0.000 2.656 495 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 495 V C -0.613 175.531 176.094 0.084 0.000 1.051 495 V CA -0.299 62.033 62.300 0.053 0.000 0.893 495 V CB 1.740 33.602 31.823 0.063 0.000 0.999 495 V HN 0.747 nan 8.190 nan 0.000 0.426 496 I N 5.308 125.925 120.570 0.080 0.000 2.433 496 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 496 I C -0.850 175.332 176.117 0.107 0.000 1.001 496 I CA -0.438 60.935 61.300 0.122 0.000 1.119 496 I CB 1.832 39.888 38.000 0.094 0.000 1.289 496 I HN 0.435 nan 8.210 nan 0.000 0.438 497 I N 5.511 126.167 120.570 0.143 0.000 2.466 497 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 497 I C -1.150 174.983 176.117 0.026 0.000 1.026 497 I CA -0.557 60.797 61.300 0.090 0.000 1.078 497 I CB 1.787 39.879 38.000 0.154 0.000 1.249 497 I HN 0.537 nan 8.210 nan 0.000 0.429 498 D N 4.512 124.823 120.400 -0.149 0.000 2.867 498 D HA 0.430 5.070 4.640 -0.000 0.000 0.308 498 D C 0.750 176.546 176.300 -0.840 0.000 1.202 498 D CA -0.529 53.174 54.000 -0.495 0.000 1.035 498 D CB 0.876 41.587 40.800 -0.148 0.000 1.427 498 D HN 0.380 nan 8.370 nan 0.000 0.570 499 A N -0.625 121.650 122.820 -0.908 0.000 2.076 499 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 499 A C 1.105 178.680 177.584 -0.015 0.000 1.160 499 A CA 1.681 53.441 52.037 -0.461 0.000 0.653 499 A CB -0.708 18.197 19.000 -0.160 0.000 0.801 499 A HN 0.507 nan 8.150 nan 0.000 0.455 500 D N -1.001 119.360 120.400 -0.064 0.000 2.339 500 D HA 0.371 5.011 4.640 -0.000 0.000 0.217 500 D C 1.026 177.256 176.300 -0.117 0.000 1.050 500 D CA 1.228 55.211 54.000 -0.027 0.000 0.856 500 D CB 0.284 41.060 40.800 -0.040 0.000 0.922 500 D HN 0.607 nan 8.370 nan 0.000 0.518 501 G N 0.483 109.167 108.800 -0.193 0.000 2.525 501 G HA2 0.146 4.106 3.960 -0.000 0.000 0.685 501 G HA3 0.146 4.106 3.960 -0.000 0.000 0.685 501 G C -0.803 173.962 174.900 -0.225 0.000 1.290 501 G CA -0.517 44.303 45.100 -0.468 0.000 0.915 501 G HN 0.310 nan 8.290 nan 0.000 0.548 502 A N -0.591 122.101 122.820 -0.213 0.000 2.320 502 A HA 0.857 5.177 4.320 -0.000 0.000 0.287 502 A C 0.587 178.141 177.584 -0.049 0.000 1.181 502 A CA 0.351 52.348 52.037 -0.066 0.000 0.831 502 A CB 0.518 19.508 19.000 -0.016 0.000 1.102 502 A HN 2.331 nan 8.150 nan 0.000 0.513 503 V N 0.117 120.022 119.914 -0.015 0.000 2.876 503 V HA 0.530 4.650 4.120 -0.000 0.000 0.312 503 V C -0.785 175.313 176.094 0.006 0.000 1.085 503 V CA -1.220 61.074 62.300 -0.011 0.000 0.945 503 V CB 1.967 33.779 31.823 -0.018 0.000 1.017 503 V HN 0.723 nan 8.190 nan 0.000 0.428 504 D N 2.176 122.577 120.400 0.002 0.000 2.351 504 D HA 0.350 4.990 4.640 -0.000 0.000 0.251 504 D C -0.057 176.241 176.300 -0.002 0.000 1.137 504 D CA 0.120 54.120 54.000 -0.000 0.000 0.879 504 D CB 2.130 42.927 40.800 -0.004 0.000 1.181 504 D HN 0.487 nan 8.370 nan 0.000 0.448 505 V N 4.770 124.684 119.914 -0.001 0.000 2.555 505 V HA 0.124 4.244 4.120 -0.000 0.000 0.286 505 V C -1.854 174.234 176.094 -0.011 0.000 1.044 505 V CA -1.281 61.015 62.300 -0.007 0.000 1.026 505 V CB 0.807 32.629 31.823 -0.003 0.000 0.981 505 V HN 0.393 nan 8.190 nan 0.000 0.480 506 P HA 0.064 nan 4.420 nan 0.000 0.268 506 P C 0.917 178.201 177.300 -0.026 0.000 1.204 506 P CA -0.035 63.054 63.100 -0.019 0.000 0.768 506 P CB 0.583 32.268 31.700 -0.026 0.000 0.842 507 E N 2.209 122.404 120.200 -0.009 0.000 2.130 507 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 507 E C 1.478 178.028 176.600 -0.084 0.000 0.998 507 E CA 1.971 58.371 56.400 -0.000 0.000 0.806 507 E CB -0.001 29.734 29.700 0.058 0.000 0.738 507 E HN 0.551 nan 8.360 nan 0.000 0.459 508 S N 0.252 115.905 115.700 -0.078 0.000 2.382 508 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 508 S C 2.066 176.573 174.600 -0.156 0.000 1.027 508 S CA 0.634 58.763 58.200 -0.119 0.000 0.991 508 S CB -0.284 62.874 63.200 -0.069 0.000 0.823 508 S HN 0.187 nan 8.310 nan 0.000 0.469 509 R N 0.763 121.194 120.500 -0.116 0.000 2.075 509 R HA 0.138 4.478 4.340 -0.000 0.000 0.232 509 R C 2.235 178.445 176.300 -0.150 0.000 1.126 509 R CA 1.437 57.469 56.100 -0.114 0.000 0.963 509 R CB -0.495 29.759 30.300 -0.077 0.000 0.858 509 R HN 0.520 nan 8.270 nan 0.000 0.435 510 I N 0.394 120.870 120.570 -0.156 0.000 2.394 510 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 510 I C 2.527 178.407 176.117 -0.396 0.000 1.136 510 I CA 1.098 62.298 61.300 -0.167 0.000 1.425 510 I CB -0.293 37.678 38.000 -0.048 0.000 1.079 510 I HN 0.134 nan 8.210 nan 0.000 0.425 511 A N 0.635 123.041 122.820 -0.690 0.000 1.902 511 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 511 A C 2.231 179.462 177.584 -0.589 0.000 1.181 511 A CA 1.780 53.075 52.037 -1.237 0.000 0.623 511 A CB -0.558 17.782 19.000 -1.100 0.000 0.818 511 A HN 0.451 nan 8.150 nan 0.000 0.443 512 E N -0.224 119.774 120.200 -0.337 0.000 2.106 512 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 512 E C 1.928 178.435 176.600 -0.156 0.000 0.984 512 E CA 1.055 57.338 56.400 -0.196 0.000 0.806 512 E CB -0.282 29.334 29.700 -0.141 0.000 0.750 512 E HN 0.621 nan 8.360 nan 0.000 0.458 513 L N 0.610 121.739 121.223 -0.156 0.000 2.083 513 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 513 L C 2.551 179.359 176.870 -0.102 0.000 1.083 513 L CA 1.045 55.818 54.840 -0.111 0.000 0.752 513 L CB -0.401 41.605 42.059 -0.088 0.000 0.899 513 L HN 0.141 nan 8.230 nan 0.000 0.433 514 A N -0.006 122.753 122.820 -0.101 0.000 1.898 514 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 514 A C 2.393 179.957 177.584 -0.033 0.000 1.181 514 A CA 1.280 53.309 52.037 -0.012 0.000 0.620 514 A CB -0.416 18.689 19.000 0.174 0.000 0.819 514 A HN 0.289 nan 8.150 nan 0.000 0.442 515 R N -0.535 119.934 120.500 -0.051 0.000 2.096 515 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 515 R C 2.409 178.672 176.300 -0.061 0.000 1.127 515 R CA 1.200 57.282 56.100 -0.032 0.000 0.968 515 R CB -0.388 29.889 30.300 -0.038 0.000 0.861 515 R HN 0.517 nan 8.270 nan 0.000 0.440 516 A N 0.866 123.636 122.820 -0.083 0.000 1.929 516 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 516 A C 2.089 179.605 177.584 -0.112 0.000 1.176 516 A CA 0.996 52.982 52.037 -0.085 0.000 0.628 516 A CB -0.330 18.622 19.000 -0.080 0.000 0.816 516 A HN 0.162 nan 8.150 nan 0.000 0.444 517 I N -0.178 120.296 120.570 -0.159 0.000 2.226 517 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 517 I C 2.272 178.213 176.117 -0.293 0.000 1.100 517 I CA 1.295 62.443 61.300 -0.254 0.000 1.374 517 I CB -0.250 37.523 38.000 -0.378 0.000 1.057 517 I HN 0.315 nan 8.210 nan 0.000 0.413 518 I N 0.252 120.676 120.570 -0.244 0.000 2.202 518 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 518 I C 2.652 178.726 176.117 -0.071 0.000 1.091 518 I CA 1.490 62.703 61.300 -0.145 0.000 1.368 518 I CB -0.500 37.479 38.000 -0.035 0.000 1.058 518 I HN 0.304 nan 8.210 nan 0.000 0.410 519 E N 0.745 120.910 120.200 -0.058 0.000 2.085 519 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 519 E C 2.264 178.837 176.600 -0.045 0.000 0.994 519 E CA 1.793 58.170 56.400 -0.038 0.000 0.801 519 E CB -0.021 29.657 29.700 -0.036 0.000 0.743 519 E HN 0.368 nan 8.360 nan 0.000 0.453 520 S N 0.141 115.802 115.700 -0.066 0.000 2.368 520 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 520 S C 1.962 176.534 174.600 -0.046 0.000 1.029 520 S CA 0.991 59.157 58.200 -0.057 0.000 0.988 520 S CB -0.199 62.960 63.200 -0.068 0.000 0.838 520 S HN 0.287 nan 8.310 nan 0.000 0.462 521 R N 0.905 121.370 120.500 -0.058 0.000 2.235 521 R HA 0.198 4.538 4.340 -0.000 0.000 0.213 521 R C 1.043 177.342 176.300 -0.002 0.000 1.059 521 R CA 0.233 56.319 56.100 -0.024 0.000 0.997 521 R CB -0.200 30.091 30.300 -0.015 0.000 0.884 521 R HN 0.285 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.696 115.700 -0.007 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 0.002 0.000 1.107 522 S CB 0.000 63.201 63.200 0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517