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 3h6f_1_G 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 0.000 174.732 174.700 0.053 0.000 1.109 302 T CA 0.000 62.131 62.100 0.052 0.000 1.349 302 T CB 0.000 68.909 68.868 0.068 0.000 0.612 303 I N 2.973 123.578 120.570 0.058 0.000 2.498 303 I HA 0.692 4.861 4.170 -0.001 0.000 0.290 303 I C 0.239 176.403 176.117 0.077 0.000 1.032 303 I CA -1.060 60.279 61.300 0.065 0.000 1.073 303 I CB 1.568 39.605 38.000 0.063 0.000 1.251 303 I HN 0.647 nan 8.210 nan 0.000 0.426 304 V N 2.179 122.145 119.914 0.087 0.000 3.019 304 V HA 1.072 5.191 4.120 -0.001 0.000 0.317 304 V C -0.363 175.799 176.094 0.115 0.000 1.094 304 V CA -0.728 61.633 62.300 0.101 0.000 1.000 304 V CB 1.951 33.833 31.823 0.099 0.000 1.060 304 V HN 0.977 nan 8.190 nan 0.000 0.443 305 A N 3.373 126.273 122.820 0.133 0.000 2.513 305 A HA 0.878 5.197 4.320 -0.001 0.000 0.296 305 A C -1.221 176.467 177.584 0.173 0.000 1.052 305 A CA -0.437 51.687 52.037 0.146 0.000 0.714 305 A CB 1.504 20.584 19.000 0.134 0.000 1.279 305 A HN 2.241 nan 8.150 nan 0.000 0.397 306 L N -1.063 120.283 121.223 0.205 0.000 2.434 306 L HA 0.785 5.124 4.340 -0.001 0.000 0.260 306 L C -0.716 176.328 176.870 0.289 0.000 0.983 306 L CA -0.774 54.223 54.840 0.260 0.000 0.820 306 L CB 1.675 43.936 42.059 0.336 0.000 1.361 306 L HN 0.472 nan 8.230 nan 0.000 0.410 307 K N 1.873 122.447 120.400 0.290 0.000 2.201 307 K HA 0.563 4.882 4.320 -0.001 0.000 0.278 307 K C -1.372 175.422 176.600 0.323 0.000 1.027 307 K CA -0.479 55.935 56.287 0.213 0.000 0.909 307 K CB 1.130 33.709 32.500 0.133 0.000 1.062 307 K HN 0.723 nan 8.250 nan 0.000 0.465 308 Y N 0.192 120.593 120.300 0.169 0.000 2.598 308 Y HA 0.549 5.098 4.550 -0.001 0.000 0.340 308 Y C -2.829 173.123 175.900 0.086 0.000 1.038 308 Y CA -3.781 54.383 58.100 0.106 0.000 1.100 308 Y CB 0.410 38.916 38.460 0.077 0.000 1.281 308 Y HN 0.395 nan 8.280 nan 0.000 0.488 309 P HA 0.226 nan 4.420 nan 0.000 0.263 309 P C 0.555 177.923 177.300 0.112 0.000 1.247 309 P CA 1.885 65.050 63.100 0.107 0.000 0.876 309 P CB 0.373 32.142 31.700 0.116 0.000 0.928 310 G N 2.169 110.949 108.800 -0.034 0.000 2.211 310 G HA2 0.066 4.025 3.960 -0.001 0.000 0.201 310 G HA3 0.066 4.025 3.960 -0.001 0.000 0.201 310 G C 0.303 175.125 174.900 -0.130 0.000 0.997 310 G CA -0.283 44.827 45.100 0.016 0.000 0.652 310 G HN 0.896 nan 8.290 nan 0.000 0.500 311 G N -1.985 106.406 108.800 -0.681 0.000 2.364 311 G HA2 0.643 4.602 3.960 -0.001 0.000 0.286 311 G HA3 0.643 4.602 3.960 -0.001 0.000 0.286 311 G C -1.622 172.856 174.900 -0.702 0.000 1.241 311 G CA 0.486 45.224 45.100 -0.603 0.000 0.887 311 G HN 1.530 nan 8.290 nan 0.000 0.484 312 V N -1.032 118.739 119.914 -0.237 0.000 3.049 312 V HA 0.822 4.941 4.120 -0.001 0.000 0.309 312 V C -1.250 175.023 176.094 0.298 0.000 1.148 312 V CA -0.547 61.794 62.300 0.068 0.000 0.990 312 V CB 1.927 33.803 31.823 0.089 0.000 1.039 312 V HN 1.535 nan 8.190 nan 0.000 0.430 313 V N 7.058 127.159 119.914 0.312 0.000 2.709 313 V HA 0.755 4.874 4.120 -0.001 0.000 0.308 313 V C -0.810 175.394 176.094 0.183 0.000 1.062 313 V CA -0.510 61.940 62.300 0.250 0.000 0.901 313 V CB 1.867 33.829 31.823 0.233 0.000 1.003 313 V HN 1.012 nan 8.190 nan 0.000 0.425 314 M N 6.269 125.956 119.600 0.145 0.000 2.327 314 M HA 0.883 5.362 4.480 -0.001 0.000 0.298 314 M C -0.992 175.364 176.300 0.094 0.000 1.065 314 M CA -0.371 55.003 55.300 0.123 0.000 0.916 314 M CB 1.807 34.483 32.600 0.127 0.000 1.630 314 M HN 0.932 nan 8.290 nan 0.000 0.442 315 A N 3.001 125.874 122.820 0.087 0.000 2.475 315 A HA 0.969 5.288 4.320 -0.001 0.000 0.301 315 A C -0.837 176.785 177.584 0.063 0.000 1.059 315 A CA -0.507 51.571 52.037 0.069 0.000 0.710 315 A CB 1.883 20.926 19.000 0.072 0.000 1.288 315 A HN 0.945 nan 8.150 nan 0.000 0.408 316 G N 0.833 109.662 108.800 0.048 0.000 2.612 316 G HA2 0.571 4.530 3.960 -0.001 0.000 0.298 316 G HA3 0.571 4.530 3.960 -0.001 0.000 0.298 316 G C -0.909 174.015 174.900 0.040 0.000 1.336 316 G CA -0.311 44.815 45.100 0.044 0.000 0.953 316 G HN 0.893 nan 8.290 nan 0.000 0.482 317 D N -0.181 120.242 120.400 0.039 0.000 2.393 317 D HA 0.161 4.800 4.640 -0.001 0.000 0.246 317 D C 0.219 176.530 176.300 0.018 0.000 1.275 317 D CA -0.457 53.562 54.000 0.030 0.000 0.979 317 D CB 1.220 42.034 40.800 0.023 0.000 1.101 317 D HN 0.237 nan 8.370 nan 0.000 0.505 318 R N -0.564 119.940 120.500 0.006 0.000 2.437 318 R HA 0.158 4.497 4.340 -0.001 0.000 0.257 318 R C 0.745 177.043 176.300 -0.004 0.000 0.927 318 R CA -0.403 55.697 56.100 -0.001 0.000 1.078 318 R CB -0.085 30.207 30.300 -0.013 0.000 1.161 318 R HN 0.486 nan 8.270 nan 0.000 0.529 319 R N 1.512 122.009 120.500 -0.004 0.000 2.528 319 R HA 0.307 4.647 4.340 -0.001 0.000 0.271 319 R C -0.560 175.743 176.300 0.004 0.000 1.056 319 R CA -0.010 56.087 56.100 -0.006 0.000 1.117 319 R CB 0.939 31.231 30.300 -0.013 0.000 1.085 319 R HN 0.081 nan 8.270 nan 0.000 0.530 320 S N 0.604 116.306 115.700 0.003 0.000 2.536 320 S HA 0.480 4.949 4.470 -0.001 0.000 0.271 320 S C -1.008 173.594 174.600 0.003 0.000 1.134 320 S CA -0.736 57.469 58.200 0.008 0.000 0.897 320 S CB 1.906 65.114 63.200 0.014 0.000 1.094 320 S HN 0.734 nan 8.310 nan 0.000 0.473 321 T N 0.261 114.817 114.554 0.004 0.000 2.906 321 T HA 0.630 4.979 4.350 -0.001 0.000 0.295 321 T C -1.185 173.516 174.700 0.003 0.000 1.061 321 T CA -0.823 61.278 62.100 0.002 0.000 1.000 321 T CB 1.851 70.719 68.868 0.000 0.000 1.103 321 T HN 0.576 nan 8.240 nan 0.000 0.486 322 Q N 1.489 121.290 119.800 0.002 0.000 2.644 322 Q HA 0.461 4.800 4.340 -0.001 0.000 0.245 322 Q C 0.967 176.968 176.000 0.001 0.000 1.064 322 Q CA 0.132 55.936 55.803 0.002 0.000 0.860 322 Q CB 0.799 29.538 28.738 0.002 0.000 1.145 322 Q HN 1.289 nan 8.270 nan 0.000 0.515 323 G N 3.383 112.184 108.800 0.002 0.000 2.559 323 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.282 323 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.282 323 G C 0.731 175.631 174.900 0.000 0.000 1.177 323 G CA 0.338 45.439 45.100 0.001 0.000 0.960 323 G HN 0.501 nan 8.290 nan 0.000 0.540 324 N N 0.835 119.534 118.700 -0.001 0.000 2.373 324 N HA 0.241 4.981 4.740 -0.001 0.000 0.181 324 N C 1.039 176.545 175.510 -0.005 0.000 1.082 324 N CA 0.385 53.433 53.050 -0.003 0.000 0.885 324 N CB -0.012 38.473 38.487 -0.004 0.000 0.977 324 N HN 0.536 nan 8.380 nan 0.000 0.462 325 M N 0.734 120.332 119.600 -0.004 0.000 2.216 325 M HA 0.276 4.755 4.480 -0.001 0.000 0.356 325 M C -0.106 176.191 176.300 -0.006 0.000 1.205 325 M CA -0.265 55.032 55.300 -0.005 0.000 1.122 325 M CB 1.634 34.232 32.600 -0.004 0.000 1.571 325 M HN -0.178 nan 8.290 nan 0.000 0.464 326 I N 2.329 122.894 120.570 -0.008 0.000 2.379 326 I HA 0.009 4.178 4.170 -0.001 0.000 0.290 326 I C 1.030 177.143 176.117 -0.006 0.000 1.063 326 I CA 0.102 61.397 61.300 -0.010 0.000 1.351 326 I CB 0.862 38.852 38.000 -0.015 0.000 1.410 326 I HN 0.826 nan 8.210 nan 0.000 0.505 327 S N 3.472 119.170 115.700 -0.003 0.000 2.511 327 S HA 0.318 4.787 4.470 -0.001 0.000 0.214 327 S C 0.647 175.248 174.600 0.001 0.000 0.997 327 S CA -0.066 58.134 58.200 -0.000 0.000 0.908 327 S CB 0.573 63.775 63.200 0.003 0.000 0.803 327 S HN 0.694 nan 8.310 nan 0.000 0.504 328 G N -0.003 108.797 108.800 -0.000 0.000 2.733 328 G HA2 0.622 4.581 3.960 -0.001 0.000 0.297 328 G HA3 0.622 4.581 3.960 -0.001 0.000 0.297 328 G C -0.354 174.542 174.900 -0.006 0.000 1.422 328 G CA -0.917 44.184 45.100 0.001 0.000 0.942 328 G HN 0.106 nan 8.290 nan 0.000 0.510 329 R N -0.265 120.230 120.500 -0.010 0.000 2.513 329 R HA 0.172 4.511 4.340 -0.001 0.000 0.245 329 R C -0.041 176.247 176.300 -0.021 0.000 0.908 329 R CA -0.102 55.985 56.100 -0.023 0.000 1.023 329 R CB 1.160 31.441 30.300 -0.032 0.000 1.338 329 R HN 0.471 nan 8.270 nan 0.000 0.575 330 D N 1.171 121.567 120.400 -0.006 0.000 2.402 330 D HA 0.075 4.714 4.640 -0.001 0.000 0.216 330 D C -0.107 176.202 176.300 0.014 0.000 1.128 330 D CA 0.134 54.135 54.000 0.001 0.000 0.833 330 D CB 1.071 41.877 40.800 0.010 0.000 0.971 330 D HN -0.114 nan 8.370 nan 0.000 0.503 331 V N 1.875 121.799 119.914 0.017 0.000 2.458 331 V HA -0.054 4.066 4.120 -0.001 0.000 0.287 331 V C 0.923 177.032 176.094 0.026 0.000 1.009 331 V CA 0.182 62.502 62.300 0.034 0.000 1.091 331 V CB 0.047 31.891 31.823 0.035 0.000 0.960 331 V HN 0.004 nan 8.190 nan 0.000 0.476 332 R N 4.671 125.194 120.500 0.037 0.000 2.202 332 R HA 0.309 4.648 4.340 -0.001 0.000 0.334 332 R C 0.690 176.992 176.300 0.005 0.000 1.036 332 R CA -0.329 55.741 56.100 -0.050 0.000 0.878 332 R CB 0.523 30.747 30.300 -0.127 0.000 1.067 332 R HN 0.688 nan 8.270 nan 0.000 0.457 333 K N 2.261 122.641 120.400 -0.035 0.000 2.380 333 K HA 0.165 4.484 4.320 -0.001 0.000 0.198 333 K C -0.404 176.233 176.600 0.061 0.000 1.070 333 K CA 0.065 56.394 56.287 0.069 0.000 1.040 333 K CB 1.329 33.863 32.500 0.057 0.000 0.903 333 K HN 0.251 nan 8.250 nan 0.000 0.549 334 V N 1.977 121.819 119.914 -0.120 0.000 2.384 334 V HA 0.348 4.467 4.120 -0.001 0.000 0.287 334 V C -1.174 174.757 176.094 -0.272 0.000 1.020 334 V CA -0.770 61.492 62.300 -0.064 0.000 0.850 334 V CB 0.649 32.455 31.823 -0.028 0.000 0.987 334 V HN 0.052 nan 8.190 nan 0.000 0.436 335 Y N 3.486 123.847 120.300 0.102 0.000 2.477 335 Y HA 0.582 5.131 4.550 -0.001 0.000 0.347 335 Y C 0.178 176.145 175.900 0.111 0.000 0.981 335 Y CA -0.834 57.325 58.100 0.098 0.000 1.033 335 Y CB 1.927 40.448 38.460 0.101 0.000 1.245 335 Y HN 0.464 nan 8.280 nan 0.000 0.455 336 I N 2.402 123.115 120.570 0.239 0.000 2.471 336 I HA 0.038 4.207 4.170 -0.001 0.000 0.286 336 I C 0.970 177.197 176.117 0.184 0.000 1.079 336 I CA 0.410 61.814 61.300 0.173 0.000 1.398 336 I CB 1.107 39.170 38.000 0.104 0.000 1.403 336 I HN 0.872 nan 8.210 nan 0.000 0.530 337 T N 0.130 114.790 114.554 0.177 0.000 3.023 337 T HA 0.132 4.481 4.350 -0.001 0.000 0.249 337 T C 0.156 174.878 174.700 0.037 0.000 1.050 337 T CA -0.012 62.168 62.100 0.134 0.000 1.088 337 T CB 0.091 69.103 68.868 0.239 0.000 0.946 337 T HN 0.734 nan 8.240 nan 0.000 0.480 338 D N -0.347 120.086 120.400 0.055 0.000 2.768 338 D HA 0.149 4.788 4.640 -0.001 0.000 0.327 338 D C -0.383 175.924 176.300 0.012 0.000 1.302 338 D CA -0.548 53.469 54.000 0.027 0.000 0.897 338 D CB 0.294 41.105 40.800 0.019 0.000 1.420 338 D HN -0.204 nan 8.370 nan 0.000 0.494 339 D N -1.054 119.328 120.400 -0.031 0.000 2.221 339 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 339 D C 0.402 176.414 176.300 -0.480 0.000 0.982 339 D CA 1.486 55.342 54.000 -0.240 0.000 0.857 339 D CB 0.144 40.782 40.800 -0.270 0.000 0.934 339 D HN 0.360 nan 8.370 nan 0.000 0.475 340 Y N -0.573 119.787 120.300 0.100 0.000 2.641 340 Y HA 0.148 4.698 4.550 -0.001 0.000 0.248 340 Y C 0.516 176.538 175.900 0.203 0.000 1.170 340 Y CA -0.326 57.859 58.100 0.142 0.000 1.201 340 Y CB 0.777 39.339 38.460 0.170 0.000 1.232 340 Y HN -0.191 nan 8.280 nan 0.000 0.537 341 T N -1.679 113.041 114.554 0.275 0.000 2.896 341 T HA 0.919 5.268 4.350 -0.001 0.000 0.297 341 T C -0.773 174.077 174.700 0.250 0.000 1.108 341 T CA -0.892 61.394 62.100 0.310 0.000 1.004 341 T CB 2.314 71.403 68.868 0.368 0.000 1.159 341 T HN 0.062 nan 8.240 nan 0.000 0.499 342 A N 1.540 124.523 122.820 0.271 0.000 2.488 342 A HA 0.863 5.182 4.320 -0.001 0.000 0.298 342 A C -0.064 177.677 177.584 0.261 0.000 1.044 342 A CA -0.768 51.415 52.037 0.243 0.000 0.693 342 A CB 1.500 20.611 19.000 0.185 0.000 1.272 342 A HN 1.475 nan 8.150 nan 0.000 0.402 343 T N -0.732 113.987 114.554 0.275 0.000 2.885 343 T HA 0.830 5.179 4.350 -0.001 0.000 0.285 343 T C 0.031 174.861 174.700 0.216 0.000 1.019 343 T CA -0.208 62.041 62.100 0.249 0.000 1.010 343 T CB 1.898 70.940 68.868 0.290 0.000 1.022 343 T HN 1.744 nan 8.240 nan 0.000 0.466 344 G N 1.752 110.643 108.800 0.152 0.000 2.687 344 G HA2 0.648 4.607 3.960 -0.001 0.000 0.301 344 G HA3 0.648 4.607 3.960 -0.001 0.000 0.301 344 G C -1.190 173.742 174.900 0.054 0.000 1.416 344 G CA -0.833 44.336 45.100 0.116 0.000 1.005 344 G HN 0.853 nan 8.290 nan 0.000 0.509 345 I N 1.761 122.356 120.570 0.041 0.000 2.465 345 I HA 0.396 4.565 4.170 -0.001 0.000 0.291 345 I C 0.424 176.541 176.117 -0.001 0.000 1.014 345 I CA -1.013 60.265 61.300 -0.037 0.000 1.093 345 I CB 2.319 40.258 38.000 -0.102 0.000 1.267 345 I HN 0.591 nan 8.210 nan 0.000 0.431 346 A N 5.378 128.190 122.820 -0.014 0.000 3.056 346 A HA 0.667 4.986 4.320 -0.001 0.000 0.274 346 A C 0.465 178.046 177.584 -0.005 0.000 1.661 346 A CA -0.023 52.016 52.037 0.004 0.000 1.363 346 A CB -0.628 18.377 19.000 0.009 0.000 1.139 346 A HN 0.958 nan 8.150 nan 0.000 0.598 347 G N -0.393 108.408 108.800 0.002 0.000 2.947 347 G HA2 0.586 4.545 3.960 -0.001 0.000 0.293 347 G HA3 0.586 4.545 3.960 -0.001 0.000 0.293 347 G C 0.079 174.992 174.900 0.021 0.000 1.243 347 G CA 0.252 45.353 45.100 0.002 0.000 0.802 347 G HN 0.711 nan 8.290 nan 0.000 0.560 348 T N -1.704 112.863 114.554 0.022 0.000 2.748 348 T HA 0.448 4.797 4.350 -0.001 0.000 0.304 348 T C 1.829 176.562 174.700 0.055 0.000 1.041 348 T CA 0.860 62.979 62.100 0.032 0.000 1.033 348 T CB 1.157 70.040 68.868 0.025 0.000 0.995 348 T HN 1.349 nan 8.240 nan 0.000 0.536 349 A N 1.112 123.970 122.820 0.063 0.000 1.940 349 A HA 0.146 4.465 4.320 -0.001 0.000 0.219 349 A C 2.652 180.288 177.584 0.088 0.000 1.176 349 A CA 1.903 53.997 52.037 0.094 0.000 0.631 349 A CB -1.540 17.509 19.000 0.083 0.000 0.814 349 A HN 1.227 nan 8.150 nan 0.000 0.446 350 A N -0.710 122.142 122.820 0.054 0.000 1.873 350 A HA 0.050 4.369 4.320 -0.001 0.000 0.215 350 A C 2.220 179.827 177.584 0.040 0.000 1.186 350 A CA 1.639 53.697 52.037 0.036 0.000 0.616 350 A CB -0.913 18.102 19.000 0.026 0.000 0.823 350 A HN 0.375 nan 8.150 nan 0.000 0.442 351 V N -0.002 119.939 119.914 0.045 0.000 2.343 351 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 351 V C 3.048 179.193 176.094 0.084 0.000 1.051 351 V CA 1.928 64.260 62.300 0.053 0.000 1.036 351 V CB -1.205 30.629 31.823 0.019 0.000 0.654 351 V HN 0.615 nan 8.190 nan 0.000 0.451 352 A N -0.605 122.270 122.820 0.091 0.000 1.877 352 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 352 A C 2.464 180.116 177.584 0.114 0.000 1.186 352 A CA 2.178 54.306 52.037 0.153 0.000 0.620 352 A CB -0.785 18.351 19.000 0.228 0.000 0.822 352 A HN 0.318 nan 8.150 nan 0.000 0.443 353 V N 0.062 119.964 119.914 -0.021 0.000 2.379 353 V HA -0.147 3.973 4.120 -0.001 0.000 0.245 353 V C 2.421 178.396 176.094 -0.199 0.000 1.044 353 V CA 2.364 64.446 62.300 -0.363 0.000 1.036 353 V CB -0.560 31.075 31.823 -0.313 0.000 0.664 353 V HN 0.568 nan 8.190 nan 0.000 0.453 354 E N -0.504 119.663 120.200 -0.055 0.000 2.110 354 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 354 E C 1.937 178.544 176.600 0.011 0.000 0.988 354 E CA 1.500 57.886 56.400 -0.024 0.000 0.804 354 E CB -0.440 29.264 29.700 0.006 0.000 0.745 354 E HN 0.700 nan 8.360 nan 0.000 0.458 355 F N 1.493 121.405 119.950 -0.062 0.000 2.113 355 F HA -0.108 4.419 4.527 -0.001 0.000 0.297 355 F C 2.346 178.143 175.800 -0.004 0.000 1.103 355 F CA 1.401 59.376 58.000 -0.042 0.000 1.248 355 F CB -0.293 38.677 39.000 -0.050 0.000 0.999 355 F HN -0.007 nan 8.300 nan 0.000 0.475 356 A N 0.310 123.230 122.820 0.167 0.000 1.908 356 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 356 A C 2.336 179.928 177.584 0.012 0.000 1.181 356 A CA 1.900 54.014 52.037 0.129 0.000 0.627 356 A CB -0.881 18.162 19.000 0.072 0.000 0.818 356 A HN 0.458 nan 8.150 nan 0.000 0.445 357 R N -1.025 119.424 120.500 -0.085 0.000 2.073 357 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 357 R C 2.055 178.303 176.300 -0.087 0.000 1.134 357 R CA 1.662 57.706 56.100 -0.093 0.000 0.952 357 R CB -0.391 29.840 30.300 -0.114 0.000 0.850 357 R HN 0.425 nan 8.270 nan 0.000 0.433 358 L N 0.049 121.200 121.223 -0.121 0.000 2.056 358 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 358 L C 1.987 178.784 176.870 -0.122 0.000 1.078 358 L CA 1.700 56.452 54.840 -0.148 0.000 0.749 358 L CB -0.816 41.115 42.059 -0.213 0.000 0.901 358 L HN 0.227 nan 8.230 nan 0.000 0.433 359 Y N 0.090 120.212 120.300 -0.296 0.000 2.242 359 Y HA -0.110 4.440 4.550 -0.001 0.000 0.291 359 Y C 2.368 178.206 175.900 -0.104 0.000 1.137 359 Y CA 1.271 59.231 58.100 -0.232 0.000 1.181 359 Y CB -0.640 37.674 38.460 -0.242 0.000 0.989 359 Y HN 0.236 nan 8.280 nan 0.000 0.527 360 A N -0.888 121.853 122.820 -0.132 0.000 1.930 360 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 360 A C 2.382 179.888 177.584 -0.130 0.000 1.175 360 A CA 1.843 53.788 52.037 -0.153 0.000 0.627 360 A CB -1.242 17.730 19.000 -0.047 0.000 0.815 360 A HN 0.294 nan 8.150 nan 0.000 0.443 361 V N -0.139 119.716 119.914 -0.098 0.000 2.343 361 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 361 V C 2.521 178.581 176.094 -0.056 0.000 1.051 361 V CA 2.387 64.646 62.300 -0.068 0.000 1.036 361 V CB -0.612 31.163 31.823 -0.079 0.000 0.654 361 V HN 0.784 nan 8.190 nan 0.000 0.451 362 E N 0.063 120.201 120.200 -0.104 0.000 2.077 362 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 362 E C 2.174 178.753 176.600 -0.035 0.000 0.989 362 E CA 1.281 57.641 56.400 -0.067 0.000 0.800 362 E CB -0.153 29.498 29.700 -0.082 0.000 0.746 362 E HN 0.547 nan 8.360 nan 0.000 0.452 363 L N 0.339 121.451 121.223 -0.185 0.000 2.056 363 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 363 L C 2.629 179.502 176.870 0.004 0.000 1.078 363 L CA 1.496 56.243 54.840 -0.156 0.000 0.749 363 L CB -0.385 41.485 42.059 -0.315 0.000 0.901 363 L HN 0.261 nan 8.230 nan 0.000 0.433 364 E N -0.964 119.238 120.200 0.003 0.000 2.208 364 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 364 E C 2.159 178.813 176.600 0.089 0.000 0.988 364 E CA 0.406 56.831 56.400 0.043 0.000 0.828 364 E CB 0.083 29.794 29.700 0.019 0.000 0.763 364 E HN 0.454 nan 8.360 nan 0.000 0.478 365 H N -0.793 118.281 119.070 0.007 0.000 2.357 365 H HA -0.183 4.372 4.556 -0.001 0.000 0.301 365 H C 1.846 177.195 175.328 0.035 0.000 1.082 365 H CA 1.730 57.785 56.048 0.012 0.000 1.342 365 H CB -0.043 29.723 29.762 0.007 0.000 1.389 365 H HN 0.301 nan 8.280 nan 0.000 0.511 366 Y N 1.566 121.864 120.300 -0.003 0.000 2.200 366 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 366 Y C 2.762 178.621 175.900 -0.068 0.000 1.137 366 Y CA 1.921 59.987 58.100 -0.056 0.000 1.163 366 Y CB -0.198 38.254 38.460 -0.014 0.000 0.988 366 Y HN 0.261 nan 8.280 nan 0.000 0.518 367 E N 0.177 120.444 120.200 0.111 0.000 2.110 367 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 367 E C 1.978 178.535 176.600 -0.071 0.000 0.988 367 E CA 1.435 57.861 56.400 0.043 0.000 0.804 367 E CB -0.020 29.732 29.700 0.086 0.000 0.745 367 E HN 0.493 nan 8.360 nan 0.000 0.458 368 K N -0.047 120.299 120.400 -0.090 0.000 2.155 368 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 368 K C 2.220 178.715 176.600 -0.175 0.000 1.052 368 K CA 0.680 56.901 56.287 -0.110 0.000 0.948 368 K CB 0.069 32.516 32.500 -0.088 0.000 0.728 368 K HN 0.206 nan 8.250 nan 0.000 0.448 369 L N 0.769 121.827 121.223 -0.275 0.000 2.095 369 L HA -0.103 4.237 4.340 -0.001 0.000 0.204 369 L C 1.732 178.420 176.870 -0.304 0.000 1.080 369 L CA 0.971 55.627 54.840 -0.307 0.000 0.759 369 L CB -0.003 41.815 42.059 -0.401 0.000 0.914 369 L HN 0.118 nan 8.230 nan 0.000 0.439 370 E N -0.734 119.216 120.200 -0.416 0.000 2.476 370 E HA 0.129 4.478 4.350 -0.001 0.000 0.199 370 E C 1.554 178.029 176.600 -0.208 0.000 1.021 370 E CA 0.772 56.943 56.400 -0.382 0.000 0.907 370 E CB 0.852 30.141 29.700 -0.685 0.000 0.974 370 E HN 0.425 nan 8.360 nan 0.000 0.489 371 G N 1.217 109.926 108.800 -0.153 0.000 2.284 371 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.247 371 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.247 371 G C 0.552 175.443 174.900 -0.014 0.000 1.012 371 G CA 0.591 45.650 45.100 -0.068 0.000 0.618 371 G HN 0.330 nan 8.290 nan 0.000 0.521 372 V N -1.978 117.939 119.914 0.006 0.000 2.914 372 V HA 0.919 5.038 4.120 -0.001 0.000 0.314 372 V C -2.259 173.950 176.094 0.192 0.000 1.084 372 V CA -2.137 60.219 62.300 0.093 0.000 0.963 372 V CB 2.235 34.118 31.823 0.100 0.000 1.025 372 V HN 0.197 nan 8.190 nan 0.000 0.432 373 P HA 0.378 nan 4.420 nan 0.000 0.276 373 P C -0.295 177.137 177.300 0.220 0.000 1.252 373 P CA -0.521 62.720 63.100 0.236 0.000 0.802 373 P CB 1.097 32.904 31.700 0.178 0.000 1.035 374 L N 0.628 121.871 121.223 0.033 0.000 2.473 374 L HA 0.115 4.454 4.340 -0.001 0.000 0.268 374 L C 1.617 178.468 176.870 -0.031 0.000 1.215 374 L CA 0.109 54.825 54.840 -0.206 0.000 0.823 374 L CB -0.049 41.746 42.059 -0.441 0.000 1.099 374 L HN 0.516 nan 8.230 nan 0.000 0.483 375 T N -1.765 112.763 114.554 -0.043 0.000 2.766 375 T HA 0.037 4.386 4.350 -0.001 0.000 0.295 375 T C 0.909 175.625 174.700 0.026 0.000 1.024 375 T CA -0.302 61.830 62.100 0.053 0.000 1.018 375 T CB 0.429 69.308 68.868 0.017 0.000 1.002 375 T HN 0.411 nan 8.240 nan 0.000 0.532 376 F N 1.428 121.379 119.950 0.001 0.000 2.161 376 F HA 0.006 4.532 4.527 -0.002 0.000 0.300 376 F C 2.632 178.391 175.800 -0.070 0.000 1.089 376 F CA 1.671 59.659 58.000 -0.020 0.000 1.282 376 F CB -1.010 37.977 39.000 -0.022 0.000 1.010 376 F HN 0.765 nan 8.300 nan 0.000 0.485 377 A N -0.166 122.596 122.820 -0.098 0.000 1.933 377 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 377 A C 2.484 179.894 177.584 -0.290 0.000 1.175 377 A CA 1.624 53.540 52.037 -0.202 0.000 0.628 377 A CB -1.696 17.253 19.000 -0.085 0.000 0.814 377 A HN 0.468 nan 8.150 nan 0.000 0.444 378 G N -0.596 108.063 108.800 -0.234 0.000 2.448 378 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 378 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 378 G C 1.642 176.376 174.900 -0.277 0.000 1.135 378 G CA 0.905 45.855 45.100 -0.250 0.000 0.784 378 G HN 0.565 nan 8.290 nan 0.000 0.543 379 K N -0.092 120.118 120.400 -0.318 0.000 2.057 379 K HA 0.087 4.406 4.320 -0.001 0.000 0.206 379 K C 2.370 178.854 176.600 -0.194 0.000 1.050 379 K CA 0.785 56.927 56.287 -0.242 0.000 0.935 379 K CB -0.185 32.130 32.500 -0.308 0.000 0.715 379 K HN 0.311 nan 8.250 nan 0.000 0.439 380 I N 1.339 121.645 120.570 -0.440 0.000 2.252 380 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 380 I C 2.220 178.122 176.117 -0.357 0.000 1.102 380 I CA 0.951 61.991 61.300 -0.433 0.000 1.385 380 I CB -0.363 37.211 38.000 -0.710 0.000 1.064 380 I HN 0.182 nan 8.210 nan 0.000 0.414 381 N N 1.121 119.600 118.700 -0.369 0.000 2.104 381 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 381 N C 1.974 177.419 175.510 -0.107 0.000 1.024 381 N CA 1.453 54.352 53.050 -0.251 0.000 0.853 381 N CB -0.012 38.352 38.487 -0.204 0.000 1.008 381 N HN 0.084 nan 8.380 nan 0.000 0.424 382 R N -0.113 120.342 120.500 -0.075 0.000 2.115 382 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 382 R C 1.935 178.265 176.300 0.050 0.000 1.111 382 R CA 0.491 56.594 56.100 0.006 0.000 0.976 382 R CB -0.917 29.398 30.300 0.024 0.000 0.870 382 R HN 0.317 nan 8.270 nan 0.000 0.445 383 L N 0.754 121.998 121.223 0.036 0.000 2.056 383 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 383 L C 2.238 179.077 176.870 -0.052 0.000 1.078 383 L CA 1.860 56.618 54.840 -0.137 0.000 0.749 383 L CB -0.715 41.186 42.059 -0.264 0.000 0.901 383 L HN 0.103 nan 8.230 nan 0.000 0.433 384 A N -0.391 122.493 122.820 0.106 0.000 1.933 384 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 384 A C 2.264 179.920 177.584 0.119 0.000 1.175 384 A CA 2.083 54.273 52.037 0.254 0.000 0.628 384 A CB -0.873 18.297 19.000 0.282 0.000 0.814 384 A HN 0.507 nan 8.150 nan 0.000 0.444 385 I N -1.324 119.279 120.570 0.055 0.000 2.315 385 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 385 I C 2.699 178.822 176.117 0.011 0.000 1.117 385 I CA 1.378 62.700 61.300 0.036 0.000 1.404 385 I CB -0.183 37.829 38.000 0.020 0.000 1.071 385 I HN 0.375 nan 8.210 nan 0.000 0.419 386 M N -0.100 119.487 119.600 -0.021 0.000 2.156 386 M HA -0.157 4.322 4.480 -0.001 0.000 0.264 386 M C 2.261 178.563 176.300 0.003 0.000 1.067 386 M CA 1.473 56.740 55.300 -0.056 0.000 1.131 386 M CB 0.104 32.603 32.600 -0.169 0.000 1.368 386 M HN 0.045 nan 8.290 nan 0.000 0.416 387 V N 0.083 119.989 119.914 -0.013 0.000 2.358 387 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 387 V C 2.164 178.253 176.094 -0.010 0.000 1.047 387 V CA 1.739 64.003 62.300 -0.059 0.000 1.035 387 V CB -0.722 30.847 31.823 -0.423 0.000 0.658 387 V HN 0.448 nan 8.190 nan 0.000 0.452 388 R N 0.113 120.630 120.500 0.029 0.000 2.148 388 R HA -0.048 4.292 4.340 -0.001 0.000 0.227 388 R C 2.363 178.683 176.300 0.033 0.000 1.103 388 R CA 1.149 57.279 56.100 0.050 0.000 0.983 388 R CB -0.561 29.786 30.300 0.079 0.000 0.874 388 R HN 0.592 nan 8.270 nan 0.000 0.451 389 G N 0.753 109.568 108.800 0.025 0.000 2.421 389 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 389 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 389 G C 1.196 176.107 174.900 0.018 0.000 1.143 389 G CA 0.252 45.363 45.100 0.017 0.000 0.784 389 G HN 0.222 nan 8.290 nan 0.000 0.541 390 N N 0.290 119.008 118.700 0.029 0.000 2.416 390 N HA 0.071 4.811 4.740 -0.001 0.000 0.177 390 N C 1.839 177.361 175.510 0.020 0.000 1.036 390 N CA 0.295 53.365 53.050 0.035 0.000 0.901 390 N CB 0.073 38.606 38.487 0.076 0.000 0.976 390 N HN 0.270 nan 8.380 nan 0.000 0.444 391 L N -0.015 121.217 121.223 0.015 0.000 2.612 391 L HA 0.308 4.647 4.340 -0.001 0.000 0.230 391 L C 0.673 177.551 176.870 0.013 0.000 1.140 391 L CA -0.216 54.630 54.840 0.010 0.000 0.896 391 L CB -0.048 42.018 42.059 0.011 0.000 1.065 391 L HN -0.001 nan 8.230 nan 0.000 0.447 400 A N 1.482 124.252 122.820 -0.082 0.000 2.312 400 A HA 0.814 5.133 4.320 -0.001 0.000 0.326 400 A C -1.093 176.383 177.584 -0.180 0.000 1.172 400 A CA -0.428 51.547 52.037 -0.103 0.000 0.821 400 A CB 0.786 19.732 19.000 -0.090 0.000 1.166 400 A HN 0.521 nan 8.150 nan 0.000 0.493 401 L N 4.057 125.201 121.223 -0.132 0.000 2.265 401 L HA 0.370 4.709 4.340 -0.001 0.000 0.288 401 L C -1.890 174.888 176.870 -0.154 0.000 1.058 401 L CA -1.684 53.075 54.840 -0.136 0.000 0.809 401 L CB 0.963 43.030 42.059 0.012 0.000 1.179 401 L HN 0.521 nan 8.230 nan 0.000 0.429 402 P HA 0.135 nan 4.420 nan 0.000 0.275 402 P C -1.004 176.355 177.300 0.097 0.000 1.228 402 P CA -0.486 62.475 63.100 -0.233 0.000 0.786 402 P CB 1.798 33.168 31.700 -0.549 0.000 0.927 403 L N 3.876 125.155 121.223 0.094 0.000 2.322 403 L HA 0.525 4.865 4.340 -0.001 0.000 0.281 403 L C -0.915 176.062 176.870 0.177 0.000 1.014 403 L CA -0.832 54.103 54.840 0.158 0.000 0.815 403 L CB 1.217 43.345 42.059 0.115 0.000 1.247 403 L HN 0.247 nan 8.230 nan 0.000 0.421 404 L N 5.117 126.471 121.223 0.218 0.000 2.341 404 L HA 0.933 5.272 4.340 -0.001 0.000 0.278 404 L C -0.844 176.174 176.870 0.248 0.000 1.005 404 L CA -0.098 54.885 54.840 0.239 0.000 0.818 404 L CB 1.656 43.870 42.059 0.259 0.000 1.259 404 L HN 0.749 nan 8.230 nan 0.000 0.418 405 A N 3.197 126.169 122.820 0.253 0.000 2.355 405 A HA 0.968 5.287 4.320 -0.001 0.000 0.317 405 A C -0.288 177.468 177.584 0.287 0.000 1.094 405 A CA 0.158 52.334 52.037 0.232 0.000 0.764 405 A CB 1.332 20.445 19.000 0.189 0.000 1.230 405 A HN 1.031 nan 8.150 nan 0.000 0.448 406 G N -0.613 108.333 108.800 0.243 0.000 2.645 406 G HA2 0.542 4.502 3.960 -0.001 0.000 0.292 406 G HA3 0.542 4.502 3.960 -0.001 0.000 0.292 406 G C -2.148 172.798 174.900 0.078 0.000 1.415 406 G CA -0.415 44.848 45.100 0.271 0.000 0.785 406 G HN 1.011 nan 8.290 nan 0.000 0.483 407 Y N 0.673 120.954 120.300 -0.030 0.000 2.354 407 Y HA 0.510 5.059 4.550 -0.001 0.000 0.330 407 Y C -1.165 174.580 175.900 -0.257 0.000 1.011 407 Y CA -0.895 57.124 58.100 -0.135 0.000 1.099 407 Y CB 2.264 40.763 38.460 0.066 0.000 1.179 407 Y HN 0.475 nan 8.280 nan 0.000 0.442 408 D N 5.568 125.562 120.400 -0.676 0.000 2.365 408 D HA 0.071 4.711 4.640 -0.001 0.000 0.237 408 D C 0.664 176.662 176.300 -0.504 0.000 1.190 408 D CA 0.199 53.909 54.000 -0.483 0.000 0.867 408 D CB 0.914 41.453 40.800 -0.435 0.000 1.050 408 D HN 0.729 nan 8.370 nan 0.000 0.491 409 I N 3.486 123.792 120.570 -0.440 0.000 2.830 409 I HA -0.120 4.049 4.170 -0.001 0.000 0.263 409 I C 1.103 176.973 176.117 -0.412 0.000 1.230 409 I CA 1.255 62.282 61.300 -0.456 0.000 1.480 409 I CB -0.166 37.366 38.000 -0.779 0.000 1.095 409 I HN 0.483 nan 8.210 nan 0.000 0.455 410 H N -0.277 118.710 119.070 -0.137 0.000 2.551 410 H HA 0.485 5.040 4.556 -0.001 0.000 0.271 410 H C 1.024 176.296 175.328 -0.093 0.000 0.984 410 H CA 0.134 56.131 56.048 -0.085 0.000 1.164 410 H CB 0.064 29.798 29.762 -0.048 0.000 1.437 410 H HN 0.290 nan 8.280 nan 0.000 0.550 411 A N 0.785 123.560 122.820 -0.075 0.000 2.407 411 A HA 0.153 4.472 4.320 -0.001 0.000 0.248 411 A C 1.577 179.117 177.584 -0.073 0.000 1.082 411 A CA 0.160 52.136 52.037 -0.100 0.000 0.785 411 A CB 0.345 19.219 19.000 -0.211 0.000 1.020 411 A HN 0.482 nan 8.150 nan 0.000 0.489 412 S N 0.785 116.454 115.700 -0.051 0.000 2.355 412 S HA -0.107 4.362 4.470 -0.001 0.000 0.222 412 S C 0.563 175.140 174.600 -0.039 0.000 1.031 412 S CA 1.326 59.507 58.200 -0.032 0.000 0.993 412 S CB -0.324 62.863 63.200 -0.021 0.000 0.859 412 S HN 0.773 nan 8.310 nan 0.000 0.453 413 D N 2.672 123.037 120.400 -0.058 0.000 2.396 413 D HA 0.424 5.064 4.640 -0.001 0.000 0.225 413 D C -2.066 174.185 176.300 -0.082 0.000 1.121 413 D CA -2.656 51.312 54.000 -0.052 0.000 0.853 413 D CB 1.563 42.336 40.800 -0.045 0.000 1.043 413 D HN -0.012 nan 8.370 nan 0.000 0.500 414 P HA -0.111 nan 4.420 nan 0.000 0.220 414 P C 1.234 178.537 177.300 0.004 0.000 1.148 414 P CA 0.711 63.802 63.100 -0.016 0.000 0.803 414 P CB 0.355 32.100 31.700 0.075 0.000 0.782 415 Q N -0.337 119.462 119.800 -0.000 0.000 2.224 415 Q HA -0.056 4.284 4.340 -0.001 0.000 0.203 415 Q C 1.508 177.485 176.000 -0.038 0.000 0.970 415 Q CA 1.722 57.528 55.803 0.006 0.000 0.865 415 Q CB -0.585 28.161 28.738 0.013 0.000 0.922 415 Q HN 0.363 nan 8.270 nan 0.000 0.445 416 S N -1.758 113.894 115.700 -0.080 0.000 2.664 416 S HA 0.473 4.942 4.470 -0.001 0.000 0.245 416 S C 1.189 175.665 174.600 -0.206 0.000 1.019 416 S CA 0.128 58.265 58.200 -0.105 0.000 0.996 416 S CB 0.753 63.913 63.200 -0.067 0.000 0.878 416 S HN 0.216 nan 8.310 nan 0.000 0.493 417 A N 1.180 123.798 122.820 -0.337 0.000 2.206 417 A HA 0.511 4.830 4.320 -0.001 0.000 0.211 417 A C 1.338 178.502 177.584 -0.699 0.000 1.158 417 A CA 0.316 51.974 52.037 -0.630 0.000 0.761 417 A CB -0.871 17.503 19.000 -1.044 0.000 0.801 417 A HN 0.689 nan 8.150 nan 0.000 0.473 418 G N 0.120 108.682 108.800 -0.396 0.000 2.441 418 G HA2 0.460 4.419 3.960 -0.001 0.000 0.243 418 G HA3 0.460 4.419 3.960 -0.001 0.000 0.243 418 G C -0.123 174.634 174.900 -0.239 0.000 1.281 418 G CA -0.414 44.554 45.100 -0.220 0.000 0.854 418 G HN 0.265 nan 8.290 nan 0.000 0.560 419 R N 1.105 121.465 120.500 -0.234 0.000 2.686 419 R HA 0.496 4.835 4.340 -0.001 0.000 0.283 419 R C -1.020 175.279 176.300 -0.001 0.000 0.978 419 R CA -0.769 55.205 56.100 -0.209 0.000 0.897 419 R CB 2.266 32.207 30.300 -0.599 0.000 1.192 419 R HN 0.471 nan 8.270 nan 0.000 0.457 420 I N 1.813 122.416 120.570 0.056 0.000 2.499 420 I HA 0.397 4.566 4.170 -0.001 0.000 0.288 420 I C -0.621 175.571 176.117 0.125 0.000 1.048 420 I CA -1.005 60.358 61.300 0.105 0.000 1.062 420 I CB 2.410 40.448 38.000 0.063 0.000 1.238 420 I HN 0.080 nan 8.210 nan 0.000 0.426 421 V N 4.730 124.740 119.914 0.160 0.000 2.531 421 V HA 0.576 4.695 4.120 -0.001 0.000 0.301 421 V C -0.093 176.043 176.094 0.070 0.000 1.034 421 V CA -0.468 61.899 62.300 0.112 0.000 0.865 421 V CB 1.926 33.829 31.823 0.133 0.000 0.995 421 V HN 0.867 nan 8.190 nan 0.000 0.424 422 S N 3.678 119.357 115.700 -0.036 0.000 2.677 422 S HA 0.889 5.358 4.470 -0.001 0.000 0.304 422 S C -1.134 173.331 174.600 -0.225 0.000 1.108 422 S CA -0.684 57.520 58.200 0.006 0.000 0.944 422 S CB 2.021 65.235 63.200 0.023 0.000 1.127 422 S HN 0.317 nan 8.310 nan 0.000 0.511 423 F N 0.907 120.879 119.950 0.038 0.000 2.540 423 F HA 0.440 4.966 4.527 -0.001 0.000 0.317 423 F C -0.059 175.741 175.800 0.001 0.000 1.104 423 F CA -0.690 57.331 58.000 0.035 0.000 0.913 423 F CB 1.856 40.869 39.000 0.021 0.000 1.170 423 F HN 0.773 nan 8.300 nan 0.000 0.450 424 D N 1.248 121.730 120.400 0.136 0.000 2.432 424 D HA 0.455 5.094 4.640 -0.001 0.000 0.258 424 D C 1.026 177.376 176.300 0.083 0.000 1.146 424 D CA -0.467 53.574 54.000 0.067 0.000 1.015 424 D CB 0.795 41.598 40.800 0.005 0.000 1.107 424 D HN 0.535 nan 8.370 nan 0.000 0.529 425 A N 0.363 123.207 122.820 0.041 0.000 1.997 425 A HA -0.095 4.224 4.320 -0.001 0.000 0.221 425 A C 2.069 179.675 177.584 0.037 0.000 1.172 425 A CA 2.264 54.319 52.037 0.030 0.000 0.645 425 A CB -1.363 17.644 19.000 0.011 0.000 0.813 425 A HN 0.735 nan 8.150 nan 0.000 0.454 426 A N -1.980 120.865 122.820 0.041 0.000 2.238 426 A HA 0.414 4.733 4.320 -0.001 0.000 0.208 426 A C 1.743 179.376 177.584 0.082 0.000 1.177 426 A CA 1.154 53.218 52.037 0.045 0.000 0.804 426 A CB -0.996 18.019 19.000 0.026 0.000 0.823 426 A HN 1.990 nan 8.150 nan 0.000 0.482 427 G N -1.741 107.138 108.800 0.131 0.000 2.137 427 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.237 427 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.237 427 G C 0.534 175.648 174.900 0.356 0.000 1.002 427 G CA 0.148 45.384 45.100 0.226 0.000 0.702 427 G HN 1.389 nan 8.290 nan 0.000 0.515 428 G N 0.275 109.211 108.800 0.227 0.000 2.338 428 G HA2 0.549 4.508 3.960 -0.001 0.000 0.298 428 G HA3 0.549 4.508 3.960 -0.001 0.000 0.298 428 G C 0.687 175.564 174.900 -0.038 0.000 1.140 428 G CA -0.221 44.940 45.100 0.103 0.000 0.860 428 G HN 0.880 nan 8.290 nan 0.000 0.470 429 W N 2.244 123.367 121.300 -0.295 0.000 2.237 429 W HA 0.573 5.233 4.660 -0.000 0.000 0.335 429 W C -0.807 175.478 176.519 -0.389 0.000 1.230 429 W CA -1.080 55.840 57.345 -0.708 0.000 1.253 429 W CB 0.660 29.712 29.460 -0.679 0.000 1.129 429 W HN 0.325 nan 8.180 nan 0.000 0.590 430 N N 2.344 120.927 118.700 -0.194 0.000 2.478 430 N HA 0.318 5.057 4.740 -0.001 0.000 0.291 430 N C -1.618 173.897 175.510 0.008 0.000 1.090 430 N CA -0.568 52.378 53.050 -0.173 0.000 0.911 430 N CB 1.696 40.070 38.487 -0.188 0.000 1.546 430 N HN 0.453 nan 8.380 nan 0.000 0.500 431 I N 2.254 122.875 120.570 0.085 0.000 2.352 431 I HA 0.112 4.281 4.170 -0.001 0.000 0.290 431 I C 0.472 176.595 176.117 0.010 0.000 1.036 431 I CA -0.413 60.959 61.300 0.121 0.000 1.336 431 I CB 0.798 38.924 38.000 0.210 0.000 1.407 431 I HN 0.174 nan 8.210 nan 0.000 0.497 432 E N 6.870 127.063 120.200 -0.011 0.000 2.223 432 E HA 0.090 4.439 4.350 -0.001 0.000 0.282 432 E C 0.281 176.829 176.600 -0.087 0.000 1.046 432 E CA 0.007 56.363 56.400 -0.074 0.000 0.857 432 E CB 1.171 30.812 29.700 -0.098 0.000 1.055 432 E HN 0.454 nan 8.360 nan 0.000 0.409 433 E N 1.881 122.015 120.200 -0.110 0.000 2.481 433 E HA -0.011 4.338 4.350 -0.001 0.000 0.198 433 E C 0.676 177.189 176.600 -0.146 0.000 1.027 433 E CA 0.061 56.402 56.400 -0.099 0.000 0.900 433 E CB 0.551 30.209 29.700 -0.069 0.000 0.993 433 E HN 0.409 nan 8.360 nan 0.000 0.482 434 E N 0.128 120.174 120.200 -0.256 0.000 2.274 434 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 434 E C 1.374 177.665 176.600 -0.513 0.000 0.996 434 E CA 0.982 57.139 56.400 -0.405 0.000 0.840 434 E CB 0.307 29.619 29.700 -0.647 0.000 0.772 434 E HN 0.396 nan 8.360 nan 0.000 0.491 435 G N 0.398 108.952 108.800 -0.409 0.000 2.238 435 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 435 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 435 G C 0.063 174.774 174.900 -0.316 0.000 0.996 435 G CA 0.227 45.135 45.100 -0.321 0.000 0.632 435 G HN 0.301 nan 8.290 nan 0.000 0.503 436 Y N -1.494 118.609 120.300 -0.327 0.000 2.670 436 Y HA 0.889 5.438 4.550 -0.002 0.000 0.334 436 Y C -0.639 175.198 175.900 -0.107 0.000 1.185 436 Y CA -1.251 56.729 58.100 -0.199 0.000 1.053 436 Y CB 1.119 39.421 38.460 -0.263 0.000 1.298 436 Y HN 0.433 nan 8.280 nan 0.000 0.459 437 Q N 1.225 121.111 119.800 0.142 0.000 2.578 437 Q HA 0.854 5.193 4.340 -0.001 0.000 0.284 437 Q C -2.119 173.958 176.000 0.128 0.000 0.960 437 Q CA -0.195 55.661 55.803 0.088 0.000 0.809 437 Q CB 2.499 31.247 28.738 0.017 0.000 1.462 437 Q HN 1.365 nan 8.270 nan 0.000 0.392 438 A N 0.842 123.721 122.820 0.097 0.000 2.549 438 A HA 0.858 5.177 4.320 -0.001 0.000 0.297 438 A C -1.356 176.263 177.584 0.058 0.000 1.061 438 A CA -0.023 52.065 52.037 0.085 0.000 0.690 438 A CB 1.368 20.423 19.000 0.091 0.000 1.287 438 A HN 1.273 nan 8.150 nan 0.000 0.402 439 V N -1.110 118.837 119.914 0.054 0.000 2.962 439 V HA 1.040 5.159 4.120 -0.001 0.000 0.313 439 V C 0.262 176.376 176.094 0.033 0.000 1.099 439 V CA 0.075 62.398 62.300 0.038 0.000 0.971 439 V CB 0.931 32.778 31.823 0.040 0.000 1.028 439 V HN 2.890 nan 8.190 nan 0.000 0.430 440 G N 2.357 111.169 108.800 0.020 0.000 2.384 440 G HA2 0.128 4.087 3.960 -0.001 0.000 0.668 440 G HA3 0.128 4.087 3.960 -0.001 0.000 0.668 440 G C 0.499 175.412 174.900 0.022 0.000 1.280 440 G CA 0.329 45.442 45.100 0.021 0.000 0.992 440 G HN 2.236 nan 8.290 nan 0.000 0.512 441 S N -1.255 114.465 115.700 0.032 0.000 2.474 441 S HA 0.219 4.689 4.470 -0.001 0.000 0.235 441 S C 1.953 176.606 174.600 0.089 0.000 0.997 441 S CA 1.863 60.090 58.200 0.045 0.000 0.949 441 S CB 0.114 63.344 63.200 0.050 0.000 0.766 441 S HN 2.147 nan 8.310 nan 0.000 0.517 442 G N 1.024 109.892 108.800 0.115 0.000 3.453 442 G HA2 0.259 4.218 3.960 -0.001 0.000 0.263 442 G HA3 0.259 4.218 3.960 -0.001 0.000 0.263 442 G C 1.195 176.184 174.900 0.148 0.000 1.060 442 G CA 0.338 45.578 45.100 0.234 0.000 0.793 442 G HN 0.602 nan 8.290 nan 0.000 0.532 443 S N 0.786 116.512 115.700 0.044 0.000 2.374 443 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 443 S C 2.157 176.742 174.600 -0.024 0.000 1.037 443 S CA 0.992 59.204 58.200 0.020 0.000 1.024 443 S CB -0.278 62.925 63.200 0.005 0.000 0.861 443 S HN 0.074 nan 8.310 nan 0.000 0.456 444 L N 0.284 121.410 121.223 -0.162 0.000 2.141 444 L HA 0.216 4.555 4.340 -0.001 0.000 0.209 444 L C 2.251 179.008 176.870 -0.188 0.000 1.094 444 L CA 1.153 55.855 54.840 -0.229 0.000 0.763 444 L CB -1.484 40.349 42.059 -0.376 0.000 0.908 444 L HN 0.268 nan 8.230 nan 0.000 0.437 445 F N -0.428 119.532 119.950 0.016 0.000 2.206 445 F HA -0.042 4.484 4.527 -0.001 0.000 0.298 445 F C 2.455 178.263 175.800 0.013 0.000 1.090 445 F CA 0.835 58.842 58.000 0.011 0.000 1.323 445 F CB -1.266 37.736 39.000 0.002 0.000 1.028 445 F HN 0.040 nan 8.300 nan 0.000 0.492 446 A N -0.073 122.866 122.820 0.199 0.000 1.898 446 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 446 A C 2.265 179.885 177.584 0.059 0.000 1.181 446 A CA 1.516 53.624 52.037 0.118 0.000 0.620 446 A CB -0.595 18.470 19.000 0.107 0.000 0.819 446 A HN 0.289 nan 8.150 nan 0.000 0.442 447 K N -0.238 120.204 120.400 0.069 0.000 2.097 447 K HA -0.044 4.275 4.320 -0.001 0.000 0.205 447 K C 2.243 178.866 176.600 0.038 0.000 1.050 447 K CA 1.377 57.717 56.287 0.090 0.000 0.938 447 K CB -0.119 32.470 32.500 0.148 0.000 0.718 447 K HN 0.430 nan 8.250 nan 0.000 0.442 448 S N 0.272 116.002 115.700 0.049 0.000 2.423 448 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 448 S C 1.907 176.520 174.600 0.023 0.000 1.014 448 S CA 1.052 59.280 58.200 0.048 0.000 0.965 448 S CB -0.029 63.213 63.200 0.070 0.000 0.785 448 S HN 0.275 nan 8.310 nan 0.000 0.495 449 S N 1.340 117.052 115.700 0.020 0.000 2.357 449 S HA 0.071 4.541 4.470 -0.001 0.000 0.221 449 S C 1.885 176.441 174.600 -0.075 0.000 1.031 449 S CA 0.808 59.013 58.200 0.008 0.000 0.982 449 S CB -0.278 62.949 63.200 0.046 0.000 0.853 449 S HN 0.428 nan 8.310 nan 0.000 0.458 450 M N 1.054 120.537 119.600 -0.196 0.000 2.213 450 M HA -0.066 4.413 4.480 -0.001 0.000 0.263 450 M C 2.314 178.299 176.300 -0.524 0.000 1.062 450 M CA 1.239 56.283 55.300 -0.427 0.000 1.105 450 M CB -0.283 31.852 32.600 -0.775 0.000 1.385 450 M HN 0.290 nan 8.290 nan 0.000 0.417 451 K N 0.509 120.681 120.400 -0.380 0.000 2.147 451 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 451 K C 1.708 178.318 176.600 0.016 0.000 1.049 451 K CA 1.101 57.334 56.287 -0.090 0.000 0.936 451 K CB 0.195 32.736 32.500 0.069 0.000 0.722 451 K HN 0.163 nan 8.250 nan 0.000 0.446 452 K N 0.310 120.708 120.400 -0.004 0.000 2.262 452 K HA 0.034 4.353 4.320 -0.001 0.000 0.200 452 K C 1.866 178.480 176.600 0.024 0.000 1.049 452 K CA 0.562 56.864 56.287 0.024 0.000 0.979 452 K CB 0.285 32.797 32.500 0.021 0.000 0.773 452 K HN 0.230 nan 8.250 nan 0.000 0.474 453 L N -0.803 120.425 121.223 0.008 0.000 2.590 453 L HA 0.086 4.425 4.340 -0.001 0.000 0.227 453 L C 1.907 178.807 176.870 0.050 0.000 1.099 453 L CA -0.037 54.813 54.840 0.017 0.000 0.872 453 L CB -0.206 41.855 42.059 0.003 0.000 1.088 453 L HN -0.036 nan 8.230 nan 0.000 0.479 454 Y N 1.713 121.970 120.300 -0.071 0.000 2.256 454 Y HA -0.289 4.260 4.550 -0.001 0.000 0.288 454 Y C 2.815 178.736 175.900 0.036 0.000 1.155 454 Y CA 1.285 59.377 58.100 -0.013 0.000 1.203 454 Y CB -0.202 38.279 38.460 0.035 0.000 0.980 454 Y HN 0.289 nan 8.280 nan 0.000 0.530 455 S N -0.968 114.720 115.700 -0.020 0.000 2.469 455 S HA -0.216 4.253 4.470 -0.001 0.000 0.238 455 S C 1.611 176.150 174.600 -0.102 0.000 0.998 455 S CA 1.252 59.410 58.200 -0.070 0.000 0.957 455 S CB -0.443 62.758 63.200 0.002 0.000 0.764 455 S HN 0.651 nan 8.310 nan 0.000 0.514 456 Q N 0.591 120.337 119.800 -0.090 0.000 2.432 456 Q HA 0.200 4.539 4.340 -0.001 0.000 0.205 456 Q C -0.278 175.662 176.000 -0.101 0.000 0.945 456 Q CA 0.142 55.900 55.803 -0.075 0.000 0.924 456 Q CB 0.157 28.868 28.738 -0.044 0.000 1.016 456 Q HN 0.413 nan 8.270 nan 0.000 0.503 457 V N 2.052 121.862 119.914 -0.173 0.000 2.415 457 V HA 0.010 4.129 4.120 -0.001 0.000 0.267 457 V C 1.035 177.053 176.094 -0.127 0.000 1.042 457 V CA 0.860 63.067 62.300 -0.156 0.000 1.000 457 V CB 0.728 32.413 31.823 -0.230 0.000 1.015 457 V HN 0.360 nan 8.190 nan 0.000 0.478 458 T N -0.389 114.128 114.554 -0.061 0.000 2.986 458 T HA 0.314 4.663 4.350 -0.001 0.000 0.264 458 T C 0.037 174.748 174.700 0.018 0.000 0.964 458 T CA 0.310 62.394 62.100 -0.026 0.000 0.895 458 T CB 0.239 69.088 68.868 -0.032 0.000 1.163 458 T HN 0.738 nan 8.240 nan 0.000 0.517 459 D N -1.163 119.234 120.400 -0.004 0.000 2.792 459 D HA 0.447 5.086 4.640 -0.001 0.000 0.335 459 D C 1.300 177.400 176.300 -0.333 0.000 1.353 459 D CA -0.302 53.677 54.000 -0.033 0.000 0.839 459 D CB 0.206 40.975 40.800 -0.051 0.000 1.396 459 D HN -0.065 nan 8.370 nan 0.000 0.479 460 G N -0.704 107.700 108.800 -0.661 0.000 2.442 460 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 460 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 460 G C 1.011 175.611 174.900 -0.501 0.000 1.141 460 G CA 1.380 45.831 45.100 -1.081 0.000 0.763 460 G HN 0.607 nan 8.290 nan 0.000 0.554 461 D N 0.353 120.584 120.400 -0.281 0.000 2.103 461 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 461 D C 2.839 179.058 176.300 -0.135 0.000 0.978 461 D CA 1.545 55.443 54.000 -0.172 0.000 0.829 461 D CB 0.020 40.748 40.800 -0.119 0.000 0.981 461 D HN 0.359 nan 8.370 nan 0.000 0.464 462 S N -0.926 114.699 115.700 -0.124 0.000 2.423 462 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 462 S C 2.198 176.758 174.600 -0.067 0.000 1.014 462 S CA 0.900 59.050 58.200 -0.084 0.000 0.965 462 S CB -0.644 62.512 63.200 -0.073 0.000 0.785 462 S HN 0.293 nan 8.310 nan 0.000 0.495 463 G N 1.489 110.229 108.800 -0.099 0.000 2.421 463 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.217 463 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.217 463 G C 1.325 176.226 174.900 0.003 0.000 1.143 463 G CA 0.764 45.852 45.100 -0.019 0.000 0.784 463 G HN 0.458 nan 8.290 nan 0.000 0.541 464 L N 0.604 121.791 121.223 -0.060 0.000 2.109 464 L HA 0.217 4.557 4.340 -0.001 0.000 0.207 464 L C 2.693 179.556 176.870 -0.012 0.000 1.086 464 L CA 1.647 56.470 54.840 -0.028 0.000 0.760 464 L CB -0.456 41.565 42.059 -0.063 0.000 0.910 464 L HN 0.194 nan 8.230 nan 0.000 0.437 465 R N -0.561 119.920 120.500 -0.032 0.000 2.083 465 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 465 R C 1.960 178.258 176.300 -0.003 0.000 1.137 465 R CA 2.367 58.451 56.100 -0.028 0.000 0.951 465 R CB -1.184 29.089 30.300 -0.044 0.000 0.851 465 R HN 0.275 nan 8.270 nan 0.000 0.434 466 V N 0.890 120.811 119.914 0.011 0.000 2.515 466 V HA -0.118 4.001 4.120 -0.001 0.000 0.250 466 V C 2.343 178.468 176.094 0.051 0.000 1.058 466 V CA 1.712 64.031 62.300 0.032 0.000 1.064 466 V CB -0.786 31.068 31.823 0.051 0.000 0.675 466 V HN 0.561 nan 8.190 nan 0.000 0.461 467 A N -0.276 122.582 122.820 0.064 0.000 1.898 467 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 467 A C 2.365 179.994 177.584 0.076 0.000 1.181 467 A CA 1.840 53.924 52.037 0.078 0.000 0.620 467 A CB -0.531 18.522 19.000 0.089 0.000 0.819 467 A HN 0.329 nan 8.150 nan 0.000 0.442 468 V N -0.140 119.813 119.914 0.065 0.000 2.427 468 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 468 V C 2.465 178.625 176.094 0.109 0.000 1.051 468 V CA 2.216 64.566 62.300 0.082 0.000 1.048 468 V CB -0.603 31.253 31.823 0.056 0.000 0.666 468 V HN 0.748 nan 8.190 nan 0.000 0.456 469 E N 0.102 120.346 120.200 0.074 0.000 2.106 469 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 469 E C 2.249 178.930 176.600 0.134 0.000 0.984 469 E CA 1.157 57.610 56.400 0.089 0.000 0.806 469 E CB -0.202 29.515 29.700 0.028 0.000 0.750 469 E HN 0.575 nan 8.360 nan 0.000 0.458 470 A N 0.858 123.734 122.820 0.093 0.000 1.877 470 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 470 A C 2.151 179.799 177.584 0.107 0.000 1.186 470 A CA 1.098 53.186 52.037 0.084 0.000 0.620 470 A CB -0.652 18.381 19.000 0.054 0.000 0.822 470 A HN 0.304 nan 8.150 nan 0.000 0.443 471 L N -2.237 119.054 121.223 0.113 0.000 2.141 471 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 471 L C 2.548 179.478 176.870 0.100 0.000 1.094 471 L CA 1.502 56.403 54.840 0.103 0.000 0.763 471 L CB -0.485 41.636 42.059 0.102 0.000 0.908 471 L HN 0.621 nan 8.230 nan 0.000 0.437 472 Y N 0.864 121.183 120.300 0.031 0.000 2.163 472 Y HA -0.260 4.289 4.550 -0.002 0.000 0.288 472 Y C 2.348 178.248 175.900 -0.000 0.000 1.136 472 Y CA 1.645 59.756 58.100 0.018 0.000 1.147 472 Y CB -0.059 38.414 38.460 0.021 0.000 0.987 472 Y HN 0.187 nan 8.280 nan 0.000 0.509 473 D N -0.009 120.458 120.400 0.111 0.000 2.178 473 D HA -0.147 4.492 4.640 -0.001 0.000 0.202 473 D C 2.204 178.467 176.300 -0.060 0.000 0.974 473 D CA 1.241 55.256 54.000 0.026 0.000 0.841 473 D CB -0.299 40.560 40.800 0.099 0.000 0.953 473 D HN 0.498 nan 8.370 nan 0.000 0.478 474 A N 1.168 123.996 122.820 0.012 0.000 1.898 474 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 474 A C 2.323 179.858 177.584 -0.081 0.000 1.181 474 A CA 1.975 54.043 52.037 0.052 0.000 0.620 474 A CB -0.530 18.535 19.000 0.107 0.000 0.819 474 A HN 0.232 nan 8.150 nan 0.000 0.442 475 A N -0.487 122.250 122.820 -0.137 0.000 1.969 475 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 475 A C 1.809 179.228 177.584 -0.275 0.000 1.169 475 A CA 1.914 53.836 52.037 -0.191 0.000 0.635 475 A CB -0.536 18.338 19.000 -0.210 0.000 0.810 475 A HN 0.463 nan 8.150 nan 0.000 0.445 476 D N -0.303 119.881 120.400 -0.361 0.000 2.219 476 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 476 D C 1.031 177.133 176.300 -0.331 0.000 0.970 476 D CA 1.269 55.060 54.000 -0.349 0.000 0.851 476 D CB -0.009 40.590 40.800 -0.335 0.000 0.943 476 D HN 0.454 nan 8.370 nan 0.000 0.488 477 D N -1.023 119.095 120.400 -0.471 0.000 2.449 477 D HA 0.029 4.668 4.640 -0.001 0.000 0.210 477 D C -0.391 175.565 176.300 -0.574 0.000 1.094 477 D CA 0.060 53.633 54.000 -0.712 0.000 0.846 477 D CB 0.778 40.715 40.800 -1.438 0.000 1.003 477 D HN 0.173 nan 8.370 nan 0.000 0.504 478 D N 0.046 120.258 120.400 -0.314 0.000 2.549 478 D HA 0.060 4.699 4.640 -0.001 0.000 0.251 478 D C 1.210 177.476 176.300 -0.056 0.000 1.153 478 D CA -0.448 53.515 54.000 -0.062 0.000 0.861 478 D CB 1.575 42.455 40.800 0.134 0.000 1.207 478 D HN -0.198 nan 8.370 nan 0.000 0.543 479 S N 2.575 118.251 115.700 -0.040 0.000 2.442 479 S HA -0.127 4.342 4.470 -0.001 0.000 0.236 479 S C 1.833 176.420 174.600 -0.022 0.000 1.007 479 S CA 0.725 58.901 58.200 -0.039 0.000 0.965 479 S CB -0.142 63.039 63.200 -0.030 0.000 0.773 479 S HN 0.459 nan 8.310 nan 0.000 0.504 480 A N 0.844 123.663 122.820 -0.000 0.000 2.169 480 A HA 0.276 4.595 4.320 -0.001 0.000 0.212 480 A C 1.090 178.676 177.584 0.004 0.000 1.153 480 A CA 0.526 52.567 52.037 0.006 0.000 0.756 480 A CB -0.390 18.622 19.000 0.020 0.000 0.813 480 A HN 0.466 nan 8.150 nan 0.000 0.471 481 T N 0.608 115.162 114.554 -0.001 0.000 2.795 481 T HA 0.511 4.860 4.350 -0.001 0.000 0.282 481 T C 0.330 175.009 174.700 -0.034 0.000 0.980 481 T CA 0.044 62.141 62.100 -0.005 0.000 1.012 481 T CB 1.502 70.377 68.868 0.012 0.000 0.936 481 T HN 0.314 nan 8.240 nan 0.000 0.457 482 G N 1.744 110.526 108.800 -0.029 0.000 2.339 482 G HA2 0.541 4.500 3.960 -0.001 0.000 0.287 482 G HA3 0.541 4.500 3.960 -0.001 0.000 0.287 482 G C 0.466 175.334 174.900 -0.054 0.000 1.163 482 G CA -0.612 44.460 45.100 -0.046 0.000 0.872 482 G HN 0.863 nan 8.290 nan 0.000 0.464 483 G N 1.653 110.402 108.800 -0.085 0.000 2.588 483 G HA2 0.547 4.506 3.960 -0.001 0.000 0.281 483 G HA3 0.547 4.506 3.960 -0.001 0.000 0.281 483 G C -2.482 172.393 174.900 -0.042 0.000 1.236 483 G CA -1.068 43.983 45.100 -0.083 0.000 0.969 483 G HN 0.508 nan 8.290 nan 0.000 0.504 484 P HA 0.151 nan 4.420 nan 0.000 0.271 484 P C -0.875 176.320 177.300 -0.175 0.000 1.226 484 P CA -0.071 62.993 63.100 -0.060 0.000 0.765 484 P CB 0.905 32.731 31.700 0.209 0.000 0.835 485 D N 3.518 123.704 120.400 -0.358 0.000 2.441 485 D HA 0.079 4.718 4.640 -0.001 0.000 0.221 485 D C 0.739 176.842 176.300 -0.329 0.000 1.156 485 D CA -0.224 53.616 54.000 -0.266 0.000 0.896 485 D CB 0.467 41.136 40.800 -0.218 0.000 1.028 485 D HN 0.031 nan 8.370 nan 0.000 0.509 486 L N 3.863 124.995 121.223 -0.151 0.000 2.291 486 L HA -0.076 4.263 4.340 -0.001 0.000 0.214 486 L C 2.291 179.148 176.870 -0.023 0.000 1.120 486 L CA 0.753 55.571 54.840 -0.037 0.000 0.799 486 L CB -0.307 41.785 42.059 0.055 0.000 0.925 486 L HN 0.342 nan 8.230 nan 0.000 0.446 487 V N -0.822 119.064 119.914 -0.046 0.000 2.379 487 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 487 V C 2.380 178.453 176.094 -0.035 0.000 1.044 487 V CA 1.513 63.797 62.300 -0.028 0.000 1.036 487 V CB -0.401 31.405 31.823 -0.028 0.000 0.664 487 V HN 0.391 nan 8.190 nan 0.000 0.453 488 R N -0.328 120.129 120.500 -0.072 0.000 2.290 488 R HA 0.260 4.599 4.340 -0.001 0.000 0.197 488 R C 1.463 177.720 176.300 -0.071 0.000 0.913 488 R CA 0.641 56.702 56.100 -0.065 0.000 1.040 488 R CB 0.359 30.614 30.300 -0.075 0.000 0.992 488 R HN 0.560 nan 8.270 nan 0.000 0.500 489 G N 2.059 110.787 108.800 -0.121 0.000 2.225 489 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 489 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 489 G C -0.055 174.731 174.900 -0.191 0.000 1.060 489 G CA -0.064 45.001 45.100 -0.059 0.000 0.833 489 G HN 0.228 nan 8.290 nan 0.000 0.498 490 I N -0.264 120.010 120.570 -0.495 0.000 2.378 490 I HA 0.691 4.860 4.170 -0.001 0.000 0.291 490 I C -0.038 175.651 176.117 -0.714 0.000 0.992 490 I CA -0.918 60.161 61.300 -0.368 0.000 1.154 490 I CB 1.027 38.910 38.000 -0.196 0.000 1.315 490 I HN -0.018 nan 8.210 nan 0.000 0.448 491 F N 5.486 125.443 119.950 0.012 0.000 2.620 491 F HA 0.575 5.101 4.527 -0.002 0.000 0.320 491 F C -2.288 173.520 175.800 0.012 0.000 1.069 491 F CA -2.532 55.478 58.000 0.017 0.000 0.953 491 F CB 0.989 39.998 39.000 0.015 0.000 1.322 491 F HN 0.187 nan 8.300 nan 0.000 0.479 492 P HA 0.101 nan 4.420 nan 0.000 0.267 492 P C -0.542 176.816 177.300 0.097 0.000 1.200 492 P CA -0.056 63.114 63.100 0.118 0.000 0.772 492 P CB 0.395 32.166 31.700 0.119 0.000 0.855 493 T N -0.429 114.153 114.554 0.046 0.000 2.922 493 T HA 0.771 5.120 4.350 -0.001 0.000 0.285 493 T C -0.405 174.305 174.700 0.017 0.000 1.005 493 T CA -0.719 61.390 62.100 0.015 0.000 1.061 493 T CB 1.294 70.137 68.868 -0.042 0.000 1.007 493 T HN 0.437 nan 8.240 nan 0.000 0.502 494 A N 1.332 124.159 122.820 0.011 0.000 2.572 494 A HA 0.742 5.061 4.320 -0.001 0.000 0.295 494 A C -1.182 176.415 177.584 0.022 0.000 1.072 494 A CA -0.819 51.234 52.037 0.025 0.000 0.691 494 A CB 1.827 20.848 19.000 0.035 0.000 1.291 494 A HN 0.891 nan 8.150 nan 0.000 0.404 495 V N 1.763 121.704 119.914 0.046 0.000 2.789 495 V HA 0.607 4.726 4.120 -0.001 0.000 0.311 495 V C -0.772 175.374 176.094 0.087 0.000 1.073 495 V CA -0.396 61.937 62.300 0.055 0.000 0.921 495 V CB 1.881 33.743 31.823 0.065 0.000 1.009 495 V HN 0.837 nan 8.190 nan 0.000 0.426 496 I N 5.123 125.743 120.570 0.084 0.000 2.498 496 I HA 0.625 4.795 4.170 -0.001 0.000 0.290 496 I C -1.263 174.923 176.117 0.115 0.000 1.032 496 I CA -0.591 60.789 61.300 0.134 0.000 1.073 496 I CB 1.409 39.472 38.000 0.105 0.000 1.251 496 I HN 0.563 nan 8.210 nan 0.000 0.426 497 I N 6.999 127.659 120.570 0.151 0.000 2.466 497 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 497 I C -1.147 174.969 176.117 -0.001 0.000 1.026 497 I CA -0.501 60.846 61.300 0.079 0.000 1.078 497 I CB 1.652 39.738 38.000 0.143 0.000 1.249 497 I HN 0.543 nan 8.210 nan 0.000 0.429 498 D N 4.675 124.961 120.400 -0.190 0.000 2.904 498 D HA 0.439 5.078 4.640 -0.001 0.000 0.290 498 D C 0.819 176.577 176.300 -0.903 0.000 1.180 498 D CA -0.516 53.165 54.000 -0.533 0.000 1.065 498 D CB 0.675 41.381 40.800 -0.156 0.000 1.386 498 D HN 0.351 nan 8.370 nan 0.000 0.599 499 A N -0.653 121.680 122.820 -0.813 0.000 2.070 499 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 499 A C 1.148 178.725 177.584 -0.011 0.000 1.159 499 A CA 1.513 53.320 52.037 -0.384 0.000 0.656 499 A CB -0.712 18.220 19.000 -0.114 0.000 0.800 499 A HN 0.505 nan 8.150 nan 0.000 0.453 500 D N -0.767 119.588 120.400 -0.075 0.000 2.340 500 D HA 0.348 4.987 4.640 -0.001 0.000 0.220 500 D C 1.082 177.297 176.300 -0.141 0.000 1.039 500 D CA 1.186 55.157 54.000 -0.047 0.000 0.866 500 D CB 0.228 41.000 40.800 -0.047 0.000 0.913 500 D HN 0.588 nan 8.370 nan 0.000 0.523 501 G N 0.599 109.251 108.800 -0.247 0.000 2.566 501 G HA2 0.101 4.060 3.960 -0.001 0.000 0.599 501 G HA3 0.101 4.060 3.960 -0.001 0.000 0.599 501 G C -0.773 173.966 174.900 -0.268 0.000 1.292 501 G CA -0.493 44.289 45.100 -0.530 0.000 0.922 501 G HN 0.335 nan 8.290 nan 0.000 0.514 502 A N -0.621 122.055 122.820 -0.240 0.000 2.289 502 A HA 0.873 5.192 4.320 -0.001 0.000 0.298 502 A C 0.527 178.077 177.584 -0.057 0.000 1.208 502 A CA 0.351 52.339 52.037 -0.081 0.000 0.845 502 A CB 0.597 19.582 19.000 -0.025 0.000 1.125 502 A HN 2.336 nan 8.150 nan 0.000 0.517 503 V N 0.108 120.009 119.914 -0.020 0.000 2.925 503 V HA 0.505 4.624 4.120 -0.001 0.000 0.311 503 V C -0.731 175.365 176.094 0.004 0.000 1.104 503 V CA -1.197 61.095 62.300 -0.014 0.000 0.954 503 V CB 1.946 33.756 31.823 -0.021 0.000 1.022 503 V HN 0.749 nan 8.190 nan 0.000 0.427 504 D N 2.105 122.506 120.400 0.002 0.000 2.390 504 D HA 0.314 4.953 4.640 -0.001 0.000 0.249 504 D C -0.058 176.241 176.300 -0.002 0.000 1.144 504 D CA 0.136 54.137 54.000 0.002 0.000 0.880 504 D CB 2.197 42.997 40.800 -0.002 0.000 1.182 504 D HN 0.490 nan 8.370 nan 0.000 0.451 505 V N 4.905 124.818 119.914 -0.001 0.000 2.508 505 V HA 0.093 4.212 4.120 -0.001 0.000 0.281 505 V C -1.805 174.281 176.094 -0.012 0.000 1.041 505 V CA -1.203 61.092 62.300 -0.008 0.000 1.016 505 V CB 0.670 32.490 31.823 -0.006 0.000 0.984 505 V HN 0.403 nan 8.190 nan 0.000 0.478 506 P HA 0.064 nan 4.420 nan 0.000 0.268 506 P C 0.931 178.215 177.300 -0.028 0.000 1.205 506 P CA -0.039 63.048 63.100 -0.020 0.000 0.771 506 P CB 0.645 32.328 31.700 -0.028 0.000 0.858 507 E N 1.803 121.995 120.200 -0.013 0.000 2.097 507 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 507 E C 1.623 178.170 176.600 -0.089 0.000 1.000 507 E CA 1.946 58.342 56.400 -0.008 0.000 0.804 507 E CB -0.101 29.625 29.700 0.043 0.000 0.740 507 E HN 0.557 nan 8.360 nan 0.000 0.454 508 S N 0.379 116.029 115.700 -0.082 0.000 2.383 508 S HA -0.226 4.243 4.470 -0.001 0.000 0.229 508 S C 1.975 176.484 174.600 -0.152 0.000 1.030 508 S CA 1.307 59.435 58.200 -0.120 0.000 1.002 508 S CB -0.323 62.833 63.200 -0.073 0.000 0.829 508 S HN 0.127 nan 8.310 nan 0.000 0.467 509 R N 1.415 121.845 120.500 -0.116 0.000 2.073 509 R HA 0.244 4.584 4.340 -0.001 0.000 0.229 509 R C 2.053 178.269 176.300 -0.140 0.000 1.120 509 R CA 1.461 57.495 56.100 -0.110 0.000 0.967 509 R CB -0.860 29.394 30.300 -0.077 0.000 0.862 509 R HN 0.576 nan 8.270 nan 0.000 0.436 510 I N 0.295 120.777 120.570 -0.147 0.000 2.315 510 I HA -0.144 4.026 4.170 -0.001 0.000 0.248 510 I C 2.288 178.211 176.117 -0.324 0.000 1.117 510 I CA 1.221 62.432 61.300 -0.149 0.000 1.404 510 I CB -0.360 37.608 38.000 -0.053 0.000 1.071 510 I HN 0.249 nan 8.210 nan 0.000 0.419 511 A N 0.351 122.808 122.820 -0.606 0.000 1.902 511 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 511 A C 2.253 179.521 177.584 -0.527 0.000 1.181 511 A CA 1.730 53.105 52.037 -1.103 0.000 0.623 511 A CB -0.557 17.735 19.000 -1.179 0.000 0.818 511 A HN 0.439 nan 8.150 nan 0.000 0.443 512 E N -0.359 119.655 120.200 -0.310 0.000 2.072 512 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 512 E C 1.948 178.460 176.600 -0.146 0.000 0.985 512 E CA 1.050 57.339 56.400 -0.185 0.000 0.801 512 E CB -0.238 29.381 29.700 -0.135 0.000 0.750 512 E HN 0.641 nan 8.360 nan 0.000 0.452 513 L N 0.374 121.511 121.223 -0.143 0.000 2.093 513 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 513 L C 2.548 179.363 176.870 -0.093 0.000 1.085 513 L CA 0.890 55.668 54.840 -0.103 0.000 0.755 513 L CB -0.382 41.627 42.059 -0.083 0.000 0.904 513 L HN 0.128 nan 8.230 nan 0.000 0.435 514 A N 0.177 122.941 122.820 -0.093 0.000 1.898 514 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 514 A C 2.385 179.950 177.584 -0.031 0.000 1.181 514 A CA 1.297 53.326 52.037 -0.014 0.000 0.620 514 A CB -0.409 18.671 19.000 0.134 0.000 0.819 514 A HN 0.295 nan 8.150 nan 0.000 0.442 515 R N -0.532 119.938 120.500 -0.050 0.000 2.096 515 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 515 R C 2.381 178.644 176.300 -0.062 0.000 1.127 515 R CA 1.125 57.207 56.100 -0.031 0.000 0.968 515 R CB -0.383 29.894 30.300 -0.038 0.000 0.861 515 R HN 0.511 nan 8.270 nan 0.000 0.440 516 A N 0.853 123.625 122.820 -0.082 0.000 1.968 516 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 516 A C 2.066 179.582 177.584 -0.112 0.000 1.169 516 A CA 1.000 52.986 52.037 -0.084 0.000 0.638 516 A CB -0.287 18.666 19.000 -0.078 0.000 0.812 516 A HN 0.155 nan 8.150 nan 0.000 0.446 517 I N -0.344 120.132 120.570 -0.156 0.000 2.252 517 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 517 I C 2.190 178.112 176.117 -0.326 0.000 1.102 517 I CA 1.160 62.308 61.300 -0.253 0.000 1.385 517 I CB -0.229 37.572 38.000 -0.332 0.000 1.064 517 I HN 0.275 nan 8.210 nan 0.000 0.414 518 I N 0.355 120.754 120.570 -0.285 0.000 2.315 518 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 518 I C 2.378 178.437 176.117 -0.097 0.000 1.117 518 I CA 1.424 62.608 61.300 -0.193 0.000 1.404 518 I CB -0.355 37.612 38.000 -0.055 0.000 1.071 518 I HN 0.234 nan 8.210 nan 0.000 0.419 519 E N 0.078 120.232 120.200 -0.077 0.000 2.072 519 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 519 E C 2.282 178.850 176.600 -0.053 0.000 0.985 519 E CA 1.415 57.786 56.400 -0.049 0.000 0.801 519 E CB -0.091 29.584 29.700 -0.042 0.000 0.750 519 E HN 0.316 nan 8.360 nan 0.000 0.452 520 S N 0.383 116.038 115.700 -0.075 0.000 2.399 520 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 520 S C 1.857 176.423 174.600 -0.057 0.000 1.022 520 S CA 0.867 59.028 58.200 -0.066 0.000 0.983 520 S CB 0.020 63.171 63.200 -0.081 0.000 0.803 520 S HN 0.104 nan 8.310 nan 0.000 0.480 521 R N 1.186 121.642 120.500 -0.073 0.000 2.200 521 R HA 0.277 4.616 4.340 -0.001 0.000 0.208 521 R C 1.083 177.379 176.300 -0.007 0.000 1.033 521 R CA 0.159 56.238 56.100 -0.036 0.000 1.000 521 R CB -0.750 29.528 30.300 -0.036 0.000 0.906 521 R HN 0.341 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.692 115.700 -0.013 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 522 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 522 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517