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 3hf9_1_v DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR SGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.728 174.700 0.047 0.000 1.109 302 T CA 0.000 62.129 62.100 0.048 0.000 1.349 302 T CB 0.000 68.906 68.868 0.063 0.000 0.612 303 I N 2.442 123.043 120.570 0.051 0.000 2.493 303 I HA 0.738 4.908 4.170 0.000 0.000 0.298 303 I C -0.148 176.010 176.117 0.069 0.000 0.998 303 I CA -1.023 60.311 61.300 0.058 0.000 1.137 303 I CB 1.727 39.762 38.000 0.059 0.000 1.310 303 I HN 0.403 nan 8.210 nan 0.000 0.445 304 V N 4.075 124.034 119.914 0.076 0.000 2.735 304 V HA 0.892 5.012 4.120 0.000 0.000 0.310 304 V C -0.421 175.734 176.094 0.100 0.000 1.061 304 V CA -0.473 61.878 62.300 0.086 0.000 0.913 304 V CB 2.172 34.043 31.823 0.079 0.000 1.005 304 V HN 0.957 nan 8.190 nan 0.000 0.428 305 A N 5.188 128.076 122.820 0.113 0.000 2.488 305 A HA 0.963 5.283 4.320 0.000 0.000 0.298 305 A C -1.564 176.106 177.584 0.143 0.000 1.044 305 A CA -0.480 51.634 52.037 0.128 0.000 0.693 305 A CB 1.715 20.790 19.000 0.124 0.000 1.272 305 A HN 1.390 nan 8.150 nan 0.000 0.402 306 L N -1.114 120.213 121.223 0.172 0.000 2.465 306 L HA 0.765 5.105 4.340 0.000 0.000 0.257 306 L C -0.804 176.217 176.870 0.250 0.000 0.988 306 L CA -0.830 54.129 54.840 0.198 0.000 0.827 306 L CB 1.563 43.758 42.059 0.227 0.000 1.397 306 L HN 0.498 nan 8.230 nan 0.000 0.410 307 K N 1.797 122.341 120.400 0.240 0.000 2.205 307 K HA 0.578 4.898 4.320 0.000 0.000 0.279 307 K C -1.267 175.523 176.600 0.317 0.000 1.027 307 K CA -0.420 55.979 56.287 0.186 0.000 0.932 307 K CB 1.017 33.576 32.500 0.098 0.000 1.032 307 K HN 0.708 nan 8.250 nan 0.000 0.466 308 Y N -0.247 120.155 120.300 0.170 0.000 2.659 308 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 308 Y C -2.816 173.139 175.900 0.091 0.000 1.064 308 Y CA -3.761 54.411 58.100 0.120 0.000 1.141 308 Y CB 0.175 38.693 38.460 0.096 0.000 1.316 308 Y HN 0.365 nan 8.280 nan 0.000 0.509 309 P HA 0.244 nan 4.420 nan 0.000 0.269 309 P C 0.547 177.879 177.300 0.053 0.000 1.252 309 P CA 1.488 64.638 63.100 0.084 0.000 0.780 309 P CB 0.618 32.391 31.700 0.121 0.000 0.829 310 G N 2.116 110.868 108.800 -0.080 0.000 2.201 310 G HA2 0.043 4.003 3.960 0.000 0.000 0.212 310 G HA3 0.043 4.003 3.960 0.000 0.000 0.212 310 G C 0.275 175.126 174.900 -0.081 0.000 0.994 310 G CA -0.271 44.836 45.100 0.011 0.000 0.644 310 G HN 0.921 nan 8.290 nan 0.000 0.508 311 G N -1.834 106.574 108.800 -0.654 0.000 2.490 311 G HA2 0.780 4.740 3.960 0.000 0.000 0.308 311 G HA3 0.780 4.740 3.960 0.000 0.000 0.308 311 G C -0.965 173.581 174.900 -0.589 0.000 1.286 311 G CA 0.646 45.416 45.100 -0.549 0.000 0.825 311 G HN 1.637 nan 8.290 nan 0.000 0.479 312 V N -2.499 117.344 119.914 -0.119 0.000 3.040 312 V HA 0.905 5.025 4.120 0.000 0.000 0.312 312 V C -0.611 175.676 176.094 0.322 0.000 1.115 312 V CA -1.094 61.271 62.300 0.109 0.000 0.998 312 V CB 1.244 33.139 31.823 0.120 0.000 1.042 312 V HN 1.506 nan 8.190 nan 0.000 0.433 313 V N 4.019 124.130 119.914 0.328 0.000 2.735 313 V HA 0.830 4.950 4.120 0.000 0.000 0.310 313 V C -0.703 175.502 176.094 0.185 0.000 1.061 313 V CA -0.580 61.874 62.300 0.257 0.000 0.913 313 V CB 1.834 33.792 31.823 0.226 0.000 1.005 313 V HN 1.203 nan 8.190 nan 0.000 0.428 314 M N 6.340 126.027 119.600 0.146 0.000 2.386 314 M HA 0.903 5.383 4.480 0.000 0.000 0.293 314 M C -1.251 175.105 176.300 0.094 0.000 1.120 314 M CA -0.366 55.007 55.300 0.123 0.000 0.909 314 M CB 1.988 34.664 32.600 0.127 0.000 1.661 314 M HN 0.994 nan 8.290 nan 0.000 0.452 315 A N 2.616 125.486 122.820 0.083 0.000 2.539 315 A HA 0.973 5.293 4.320 0.000 0.000 0.296 315 A C -0.925 176.693 177.584 0.057 0.000 1.073 315 A CA -0.387 51.689 52.037 0.065 0.000 0.700 315 A CB 1.983 21.025 19.000 0.070 0.000 1.296 315 A HN 1.052 nan 8.150 nan 0.000 0.405 316 G N 1.140 109.965 108.800 0.041 0.000 2.746 316 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 316 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 316 G C -0.993 173.924 174.900 0.028 0.000 1.426 316 G CA -0.253 44.867 45.100 0.034 0.000 0.989 316 G HN 0.938 nan 8.290 nan 0.000 0.520 317 D N 0.494 120.911 120.400 0.029 0.000 2.369 317 D HA 0.136 4.776 4.640 0.000 0.000 0.241 317 D C 0.330 176.636 176.300 0.010 0.000 1.271 317 D CA -0.405 53.608 54.000 0.022 0.000 0.942 317 D CB 1.296 42.104 40.800 0.014 0.000 1.129 317 D HN 0.247 nan 8.370 nan 0.000 0.476 318 R N -0.768 119.733 120.500 0.001 0.000 2.437 318 R HA 0.132 4.472 4.340 0.000 0.000 0.257 318 R C 0.683 176.980 176.300 -0.006 0.000 0.927 318 R CA -0.439 55.660 56.100 -0.002 0.000 1.078 318 R CB -0.184 30.114 30.300 -0.004 0.000 1.161 318 R HN 0.473 nan 8.270 nan 0.000 0.529 319 R N 1.616 122.110 120.500 -0.010 0.000 2.560 319 R HA 0.235 4.575 4.340 0.000 0.000 0.270 319 R C -0.498 175.801 176.300 -0.002 0.000 1.074 319 R CA 0.134 56.227 56.100 -0.012 0.000 1.140 319 R CB 0.776 31.063 30.300 -0.021 0.000 1.073 319 R HN 0.070 nan 8.270 nan 0.000 0.527 320 S N 0.402 116.101 115.700 -0.002 0.000 2.533 320 S HA 0.481 4.951 4.470 0.000 0.000 0.271 320 S C -1.038 173.561 174.600 -0.001 0.000 1.143 320 S CA -0.731 57.470 58.200 0.003 0.000 0.891 320 S CB 1.608 64.814 63.200 0.010 0.000 1.105 320 S HN 0.750 nan 8.310 nan 0.000 0.468 321 T N -0.342 114.212 114.554 -0.000 0.000 2.912 321 T HA 0.663 5.013 4.350 0.000 0.000 0.288 321 T C -0.643 174.057 174.700 -0.000 0.000 1.030 321 T CA -0.692 61.407 62.100 -0.002 0.000 1.020 321 T CB 1.726 70.591 68.868 -0.004 0.000 1.056 321 T HN 0.724 nan 8.240 nan 0.000 0.480 322 Q N 0.875 120.674 119.800 -0.001 0.000 2.571 322 Q HA 0.507 4.847 4.340 0.000 0.000 0.243 322 Q C 0.834 176.833 176.000 -0.002 0.000 1.055 322 Q CA 0.546 56.348 55.803 -0.000 0.000 0.815 322 Q CB -0.206 28.532 28.738 0.000 0.000 1.151 322 Q HN 1.297 nan 8.270 nan 0.000 0.519 323 G N 2.804 111.604 108.800 -0.001 0.000 2.536 323 G HA2 -0.366 3.594 3.960 0.000 0.000 0.277 323 G HA3 -0.366 3.594 3.960 0.000 0.000 0.277 323 G C 0.572 175.470 174.900 -0.003 0.000 1.155 323 G CA 0.237 45.336 45.100 -0.002 0.000 0.960 323 G HN 0.549 nan 8.290 nan 0.000 0.544 324 N N 0.568 119.265 118.700 -0.005 0.000 2.405 324 N HA 0.204 4.944 4.740 0.000 0.000 0.175 324 N C 1.248 176.753 175.510 -0.009 0.000 1.051 324 N CA 0.445 53.491 53.050 -0.007 0.000 0.899 324 N CB -0.057 38.425 38.487 -0.008 0.000 1.000 324 N HN 0.544 nan 8.380 nan 0.000 0.451 325 M N 0.874 120.470 119.600 -0.007 0.000 2.228 325 M HA 0.171 4.651 4.480 0.000 0.000 0.351 325 M C 0.063 176.358 176.300 -0.008 0.000 1.233 325 M CA 0.178 55.473 55.300 -0.008 0.000 1.129 325 M CB 1.238 33.834 32.600 -0.006 0.000 1.604 325 M HN -0.131 nan 8.290 nan 0.000 0.457 326 I N 2.499 123.062 120.570 -0.011 0.000 2.363 326 I HA 0.024 4.194 4.170 0.000 0.000 0.292 326 I C 0.906 177.018 176.117 -0.008 0.000 1.075 326 I CA 0.041 61.334 61.300 -0.012 0.000 1.333 326 I CB 0.789 38.779 38.000 -0.017 0.000 1.415 326 I HN 0.835 nan 8.210 nan 0.000 0.502 327 S N 3.567 119.264 115.700 -0.005 0.000 2.524 327 S HA 0.345 4.815 4.470 0.000 0.000 0.215 327 S C 0.560 175.161 174.600 0.002 0.000 0.986 327 S CA -0.153 58.047 58.200 -0.001 0.000 0.911 327 S CB 0.574 63.775 63.200 0.002 0.000 0.805 327 S HN 0.728 nan 8.310 nan 0.000 0.501 328 G N 0.429 109.229 108.800 -0.001 0.000 2.755 328 G HA2 0.539 4.499 3.960 0.000 0.000 0.297 328 G HA3 0.539 4.499 3.960 0.000 0.000 0.297 328 G C -0.314 174.583 174.900 -0.006 0.000 1.441 328 G CA -0.963 44.138 45.100 0.001 0.000 0.964 328 G HN 0.098 nan 8.290 nan 0.000 0.540 329 R N 0.356 120.851 120.500 -0.007 0.000 2.509 329 R HA 0.159 4.499 4.340 0.000 0.000 0.297 329 R C 0.259 176.552 176.300 -0.012 0.000 0.951 329 R CA 0.301 56.391 56.100 -0.017 0.000 1.103 329 R CB 1.049 31.334 30.300 -0.025 0.000 1.283 329 R HN 0.642 nan 8.270 nan 0.000 0.534 330 D N 0.289 120.690 120.400 0.002 0.000 2.433 330 D HA 0.034 4.674 4.640 0.000 0.000 0.211 330 D C 0.427 176.738 176.300 0.018 0.000 1.114 330 D CA -0.112 53.895 54.000 0.012 0.000 0.837 330 D CB 0.353 41.165 40.800 0.019 0.000 0.984 330 D HN -0.199 nan 8.370 nan 0.000 0.505 331 V N 2.102 122.026 119.914 0.017 0.000 2.493 331 V HA -0.004 4.116 4.120 0.000 0.000 0.292 331 V C 0.844 176.941 176.094 0.006 0.000 1.016 331 V CA 0.193 62.508 62.300 0.025 0.000 1.097 331 V CB 0.153 31.992 31.823 0.026 0.000 0.947 331 V HN 0.042 nan 8.190 nan 0.000 0.479 332 R N 4.686 125.187 120.500 0.001 0.000 2.221 332 R HA 0.346 4.686 4.340 0.000 0.000 0.327 332 R C 0.363 176.578 176.300 -0.142 0.000 1.033 332 R CA -0.404 55.620 56.100 -0.126 0.000 0.887 332 R CB 1.242 31.396 30.300 -0.243 0.000 1.057 332 R HN 0.635 nan 8.270 nan 0.000 0.455 333 K N 0.912 121.223 120.400 -0.147 0.000 2.380 333 K HA 0.167 4.487 4.320 0.000 0.000 0.198 333 K C -0.056 176.512 176.600 -0.054 0.000 1.070 333 K CA 0.188 56.454 56.287 -0.034 0.000 1.040 333 K CB 1.204 33.711 32.500 0.012 0.000 0.903 333 K HN 0.200 nan 8.250 nan 0.000 0.549 334 V N 1.917 121.707 119.914 -0.207 0.000 2.417 334 V HA 0.348 4.468 4.120 0.000 0.000 0.291 334 V C -1.126 174.789 176.094 -0.298 0.000 1.024 334 V CA -0.703 61.528 62.300 -0.115 0.000 0.861 334 V CB 0.719 32.517 31.823 -0.040 0.000 0.985 334 V HN 0.056 nan 8.190 nan 0.000 0.436 335 Y N 3.564 123.923 120.300 0.099 0.000 2.512 335 Y HA 0.581 5.131 4.550 0.000 0.000 0.348 335 Y C 0.209 176.170 175.900 0.102 0.000 0.990 335 Y CA -0.902 57.253 58.100 0.092 0.000 1.033 335 Y CB 1.978 40.493 38.460 0.092 0.000 1.259 335 Y HN 0.419 nan 8.280 nan 0.000 0.461 336 I N 2.225 122.945 120.570 0.250 0.000 2.441 336 I HA 0.086 4.256 4.170 0.000 0.000 0.287 336 I C 0.769 176.982 176.117 0.160 0.000 1.049 336 I CA 0.142 61.546 61.300 0.173 0.000 1.381 336 I CB 1.363 39.431 38.000 0.113 0.000 1.409 336 I HN 0.853 nan 8.210 nan 0.000 0.523 337 T N -0.022 114.626 114.554 0.157 0.000 3.014 337 T HA 0.118 4.468 4.350 0.000 0.000 0.250 337 T C 0.147 174.861 174.700 0.024 0.000 1.060 337 T CA -0.102 62.064 62.100 0.110 0.000 1.040 337 T CB 0.091 69.091 68.868 0.220 0.000 0.971 337 T HN 0.759 nan 8.240 nan 0.000 0.497 338 D N 0.110 120.536 120.400 0.042 0.000 2.779 338 D HA 0.136 4.776 4.640 0.000 0.000 0.331 338 D C -0.745 175.548 176.300 -0.012 0.000 1.331 338 D CA -0.441 53.563 54.000 0.007 0.000 0.866 338 D CB 0.586 41.390 40.800 0.007 0.000 1.409 338 D HN -0.168 nan 8.370 nan 0.000 0.486 339 D N -0.693 119.659 120.400 -0.081 0.000 2.149 339 D HA -0.098 4.542 4.640 0.000 0.000 0.198 339 D C 0.708 176.758 176.300 -0.417 0.000 0.990 339 D CA 1.669 55.494 54.000 -0.292 0.000 0.839 339 D CB -0.332 40.202 40.800 -0.443 0.000 0.948 339 D HN 0.414 nan 8.370 nan 0.000 0.460 340 Y N -0.309 120.053 120.300 0.104 0.000 2.555 340 Y HA 0.272 4.822 4.550 -0.000 0.000 0.259 340 Y C 0.423 176.444 175.900 0.202 0.000 1.179 340 Y CA -0.276 57.914 58.100 0.150 0.000 1.230 340 Y CB 0.431 39.005 38.460 0.192 0.000 1.146 340 Y HN -0.130 nan 8.280 nan 0.000 0.526 341 T N -1.896 112.821 114.554 0.272 0.000 2.883 341 T HA 0.901 5.251 4.350 0.000 0.000 0.301 341 T C -0.848 173.996 174.700 0.239 0.000 1.158 341 T CA -0.859 61.418 62.100 0.296 0.000 1.007 341 T CB 2.147 71.228 68.868 0.355 0.000 1.186 341 T HN 0.040 nan 8.240 nan 0.000 0.499 342 A N 1.209 124.179 122.820 0.251 0.000 2.572 342 A HA 0.926 5.246 4.320 0.000 0.000 0.295 342 A C -0.143 177.583 177.584 0.237 0.000 1.072 342 A CA -0.644 51.530 52.037 0.229 0.000 0.691 342 A CB 1.595 20.706 19.000 0.184 0.000 1.291 342 A HN 1.642 nan 8.150 nan 0.000 0.404 343 T N -0.952 113.751 114.554 0.248 0.000 2.863 343 T HA 0.790 5.140 4.350 0.000 0.000 0.285 343 T C 0.002 174.829 174.700 0.212 0.000 1.009 343 T CA -0.059 62.180 62.100 0.232 0.000 0.989 343 T CB 1.734 70.764 68.868 0.270 0.000 1.004 343 T HN 1.746 nan 8.240 nan 0.000 0.455 344 G N 1.744 110.640 108.800 0.159 0.000 2.566 344 G HA2 0.664 4.624 3.960 0.000 0.000 0.311 344 G HA3 0.664 4.624 3.960 0.000 0.000 0.311 344 G C -1.422 173.524 174.900 0.077 0.000 1.322 344 G CA -0.851 44.321 45.100 0.119 0.000 0.969 344 G HN 0.740 nan 8.290 nan 0.000 0.490 345 I N 1.037 121.641 120.570 0.057 0.000 2.498 345 I HA 0.491 4.661 4.170 0.000 0.000 0.290 345 I C 0.618 176.736 176.117 0.002 0.000 1.032 345 I CA -0.830 60.459 61.300 -0.019 0.000 1.073 345 I CB 2.366 40.319 38.000 -0.078 0.000 1.251 345 I HN 0.572 nan 8.210 nan 0.000 0.426 346 A N 4.815 127.629 122.820 -0.011 0.000 3.091 346 A HA 0.738 5.058 4.320 0.000 0.000 0.264 346 A C 0.512 178.093 177.584 -0.004 0.000 1.673 346 A CA 0.254 52.293 52.037 0.004 0.000 1.362 346 A CB -1.156 17.850 19.000 0.009 0.000 1.137 346 A HN 0.869 nan 8.150 nan 0.000 0.617 347 G N -0.538 108.263 108.800 0.002 0.000 3.135 347 G HA2 0.579 4.539 3.960 0.000 0.000 0.278 347 G HA3 0.579 4.539 3.960 0.000 0.000 0.278 347 G C 0.126 175.037 174.900 0.018 0.000 1.302 347 G CA 0.240 45.339 45.100 -0.001 0.000 0.880 347 G HN 0.698 nan 8.290 nan 0.000 0.574 348 T N -1.815 112.749 114.554 0.018 0.000 2.856 348 T HA 0.436 4.786 4.350 0.000 0.000 0.306 348 T C 1.842 176.573 174.700 0.051 0.000 1.062 348 T CA 0.929 63.046 62.100 0.028 0.000 1.083 348 T CB 1.171 70.052 68.868 0.022 0.000 0.984 348 T HN 1.338 nan 8.240 nan 0.000 0.542 349 A N 2.132 124.987 122.820 0.057 0.000 1.917 349 A HA 0.075 4.395 4.320 0.000 0.000 0.219 349 A C 2.707 180.352 177.584 0.102 0.000 1.182 349 A CA 2.250 54.341 52.037 0.089 0.000 0.633 349 A CB -1.600 17.446 19.000 0.077 0.000 0.819 349 A HN 1.332 nan 8.150 nan 0.000 0.448 350 A N -0.681 122.179 122.820 0.066 0.000 1.873 350 A HA 0.026 4.346 4.320 0.000 0.000 0.215 350 A C 2.233 179.851 177.584 0.056 0.000 1.186 350 A CA 1.752 53.820 52.037 0.052 0.000 0.616 350 A CB -1.008 18.012 19.000 0.034 0.000 0.823 350 A HN 0.445 nan 8.150 nan 0.000 0.442 351 V N 0.090 120.036 119.914 0.054 0.000 2.287 351 V HA -0.293 3.827 4.120 0.000 0.000 0.248 351 V C 3.052 179.205 176.094 0.098 0.000 1.053 351 V CA 2.057 64.389 62.300 0.055 0.000 1.027 351 V CB -1.393 30.438 31.823 0.013 0.000 0.646 351 V HN 0.617 nan 8.190 nan 0.000 0.447 352 A N 0.124 123.018 122.820 0.124 0.000 1.902 352 A HA -0.146 4.174 4.320 0.000 0.000 0.217 352 A C 2.333 180.051 177.584 0.225 0.000 1.181 352 A CA 2.344 54.510 52.037 0.214 0.000 0.623 352 A CB -0.628 18.536 19.000 0.273 0.000 0.818 352 A HN 0.429 nan 8.150 nan 0.000 0.443 353 V N -0.711 119.257 119.914 0.090 0.000 2.273 353 V HA -0.136 3.984 4.120 0.000 0.000 0.242 353 V C 2.296 178.315 176.094 -0.126 0.000 1.035 353 V CA 1.601 63.749 62.300 -0.253 0.000 1.013 353 V CB -1.121 30.566 31.823 -0.226 0.000 0.652 353 V HN 0.406 nan 8.190 nan 0.000 0.452 354 E N -0.020 120.169 120.200 -0.019 0.000 2.171 354 E HA -0.235 4.115 4.350 0.000 0.000 0.197 354 E C 1.897 178.524 176.600 0.046 0.000 0.997 354 E CA 1.709 58.110 56.400 0.003 0.000 0.810 354 E CB -0.383 29.334 29.700 0.029 0.000 0.738 354 E HN 0.712 nan 8.360 nan 0.000 0.467 355 F N 0.833 120.755 119.950 -0.046 0.000 2.118 355 F HA -0.034 4.493 4.527 -0.000 0.000 0.293 355 F C 2.301 178.100 175.800 -0.002 0.000 1.102 355 F CA 1.306 59.288 58.000 -0.031 0.000 1.247 355 F CB -0.234 38.742 39.000 -0.040 0.000 1.017 355 F HN -0.013 nan 8.300 nan 0.000 0.475 356 A N 0.736 123.614 122.820 0.097 0.000 1.908 356 A HA -0.251 4.069 4.320 0.000 0.000 0.218 356 A C 2.294 179.837 177.584 -0.068 0.000 1.181 356 A CA 1.956 54.013 52.037 0.034 0.000 0.627 356 A CB -0.960 18.097 19.000 0.094 0.000 0.818 356 A HN 0.495 nan 8.150 nan 0.000 0.445 357 R N -1.023 119.403 120.500 -0.122 0.000 2.080 357 R HA -0.163 4.177 4.340 0.000 0.000 0.236 357 R C 2.082 178.316 176.300 -0.109 0.000 1.137 357 R CA 1.812 57.840 56.100 -0.118 0.000 0.943 357 R CB -0.486 29.742 30.300 -0.119 0.000 0.846 357 R HN 0.421 nan 8.270 nan 0.000 0.431 358 L N 0.117 121.261 121.223 -0.131 0.000 1.989 358 L HA -0.231 4.109 4.340 0.000 0.000 0.211 358 L C 2.056 178.837 176.870 -0.148 0.000 1.071 358 L CA 1.881 56.634 54.840 -0.145 0.000 0.749 358 L CB -1.137 40.819 42.059 -0.172 0.000 0.890 358 L HN 0.276 nan 8.230 nan 0.000 0.431 359 Y N 0.257 120.333 120.300 -0.373 0.000 2.165 359 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 359 Y C 2.392 178.187 175.900 -0.174 0.000 1.155 359 Y CA 1.777 59.678 58.100 -0.331 0.000 1.164 359 Y CB -0.761 37.441 38.460 -0.430 0.000 0.978 359 Y HN 0.268 nan 8.280 nan 0.000 0.513 360 A N -1.002 121.715 122.820 -0.170 0.000 1.930 360 A HA -0.117 4.203 4.320 0.000 0.000 0.217 360 A C 2.415 179.901 177.584 -0.163 0.000 1.175 360 A CA 1.778 53.703 52.037 -0.187 0.000 0.627 360 A CB -1.246 17.707 19.000 -0.078 0.000 0.815 360 A HN 0.323 nan 8.150 nan 0.000 0.443 361 V N 0.009 119.848 119.914 -0.125 0.000 2.295 361 V HA -0.241 3.879 4.120 0.000 0.000 0.246 361 V C 2.514 178.563 176.094 -0.075 0.000 1.049 361 V CA 2.169 64.419 62.300 -0.083 0.000 1.024 361 V CB -0.655 31.118 31.823 -0.084 0.000 0.648 361 V HN 0.593 nan 8.190 nan 0.000 0.447 362 E N -0.103 120.017 120.200 -0.133 0.000 2.038 362 E HA -0.218 4.132 4.350 0.000 0.000 0.195 362 E C 2.279 178.842 176.600 -0.062 0.000 1.000 362 E CA 1.548 57.889 56.400 -0.098 0.000 0.803 362 E CB -0.222 29.403 29.700 -0.125 0.000 0.750 362 E HN 0.501 nan 8.360 nan 0.000 0.448 363 L N 0.511 121.594 121.223 -0.233 0.000 2.012 363 L HA -0.239 4.101 4.340 0.000 0.000 0.210 363 L C 2.719 179.574 176.870 -0.025 0.000 1.073 363 L CA 1.686 56.405 54.840 -0.202 0.000 0.748 363 L CB -0.513 41.328 42.059 -0.364 0.000 0.891 363 L HN 0.219 nan 8.230 nan 0.000 0.431 364 E N -0.686 119.497 120.200 -0.028 0.000 2.072 364 E HA -0.276 4.074 4.350 0.000 0.000 0.190 364 E C 2.263 178.899 176.600 0.061 0.000 0.982 364 E CA 0.953 57.362 56.400 0.015 0.000 0.803 364 E CB -0.200 29.497 29.700 -0.005 0.000 0.755 364 E HN 0.456 nan 8.360 nan 0.000 0.453 365 H N -0.595 118.463 119.070 -0.020 0.000 2.319 365 H HA -0.245 4.311 4.556 0.000 0.000 0.297 365 H C 1.960 177.297 175.328 0.015 0.000 1.097 365 H CA 2.135 58.177 56.048 -0.010 0.000 1.285 365 H CB -0.308 29.447 29.762 -0.012 0.000 1.368 365 H HN 0.406 nan 8.280 nan 0.000 0.495 366 Y N 1.382 121.683 120.300 0.002 0.000 2.145 366 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 366 Y C 2.832 178.678 175.900 -0.090 0.000 1.145 366 Y CA 2.035 60.101 58.100 -0.057 0.000 1.148 366 Y CB -0.310 38.136 38.460 -0.023 0.000 0.981 366 Y HN 0.305 nan 8.280 nan 0.000 0.507 367 E N 0.392 120.652 120.200 0.099 0.000 2.058 367 E HA -0.255 4.095 4.350 0.000 0.000 0.194 367 E C 2.076 178.603 176.600 -0.122 0.000 0.997 367 E CA 1.655 58.057 56.400 0.004 0.000 0.801 367 E CB -0.097 29.643 29.700 0.067 0.000 0.746 367 E HN 0.506 nan 8.360 nan 0.000 0.450 368 K N 0.176 120.501 120.400 -0.124 0.000 2.063 368 K HA -0.143 4.177 4.320 0.000 0.000 0.208 368 K C 2.318 178.790 176.600 -0.212 0.000 1.048 368 K CA 1.220 57.420 56.287 -0.144 0.000 0.928 368 K CB -0.135 32.289 32.500 -0.128 0.000 0.713 368 K HN 0.240 nan 8.250 nan 0.000 0.442 369 L N 0.759 121.788 121.223 -0.324 0.000 2.056 369 L HA -0.151 4.189 4.340 0.000 0.000 0.207 369 L C 1.853 178.533 176.870 -0.316 0.000 1.078 369 L CA 1.092 55.729 54.840 -0.338 0.000 0.749 369 L CB -0.090 41.714 42.059 -0.425 0.000 0.901 369 L HN 0.156 nan 8.230 nan 0.000 0.433 370 E N -1.039 118.904 120.200 -0.429 0.000 2.498 370 E HA 0.139 4.489 4.350 0.000 0.000 0.203 370 E C 1.490 177.962 176.600 -0.214 0.000 1.013 370 E CA 0.751 56.916 56.400 -0.393 0.000 0.927 370 E CB 1.081 30.349 29.700 -0.721 0.000 1.012 370 E HN 0.434 nan 8.360 nan 0.000 0.482 371 G N 1.106 109.809 108.800 -0.162 0.000 2.299 371 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 371 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 371 G C 0.545 175.432 174.900 -0.021 0.000 1.027 371 G CA 0.476 45.532 45.100 -0.074 0.000 0.619 371 G HN 0.323 nan 8.290 nan 0.000 0.513 372 V N -2.690 117.223 119.914 -0.001 0.000 3.126 372 V HA 0.924 5.044 4.120 0.000 0.000 0.314 372 V C -2.770 173.433 176.094 0.181 0.000 1.138 372 V CA -2.589 59.764 62.300 0.089 0.000 1.034 372 V CB 1.922 33.815 31.823 0.118 0.000 1.075 372 V HN 0.092 nan 8.190 nan 0.000 0.442 373 P HA 0.422 nan 4.420 nan 0.000 0.277 373 P C -0.314 177.064 177.300 0.131 0.000 1.240 373 P CA -0.466 62.739 63.100 0.175 0.000 0.798 373 P CB 0.477 32.242 31.700 0.110 0.000 0.979 374 L N 1.115 122.302 121.223 -0.059 0.000 2.506 374 L HA 0.067 4.407 4.340 0.000 0.000 0.281 374 L C 1.431 178.204 176.870 -0.161 0.000 1.228 374 L CA 0.174 54.850 54.840 -0.274 0.000 0.850 374 L CB -0.294 41.483 42.059 -0.470 0.000 1.110 374 L HN 0.504 nan 8.230 nan 0.000 0.496 375 T N -1.168 113.293 114.554 -0.154 0.000 2.802 375 T HA -0.028 4.322 4.350 0.000 0.000 0.305 375 T C 0.919 175.561 174.700 -0.098 0.000 1.053 375 T CA -0.225 61.790 62.100 -0.142 0.000 1.058 375 T CB 0.427 69.252 68.868 -0.071 0.000 0.988 375 T HN 0.433 nan 8.240 nan 0.000 0.539 376 F N 1.686 121.530 119.950 -0.177 0.000 2.126 376 F HA 0.012 4.539 4.527 0.000 0.000 0.299 376 F C 2.664 178.384 175.800 -0.134 0.000 1.096 376 F CA 1.769 59.693 58.000 -0.128 0.000 1.255 376 F CB -1.097 37.836 39.000 -0.111 0.000 0.997 376 F HN 0.787 nan 8.300 nan 0.000 0.479 377 A N 0.254 123.024 122.820 -0.083 0.000 1.892 377 A HA -0.172 4.148 4.320 0.000 0.000 0.218 377 A C 2.545 179.948 177.584 -0.302 0.000 1.188 377 A CA 2.003 53.912 52.037 -0.213 0.000 0.631 377 A CB -1.841 17.094 19.000 -0.108 0.000 0.822 377 A HN 0.513 nan 8.150 nan 0.000 0.447 378 G N -0.354 108.299 108.800 -0.245 0.000 2.459 378 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 378 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 378 G C 1.656 176.376 174.900 -0.300 0.000 1.183 378 G CA 1.213 46.151 45.100 -0.269 0.000 0.776 378 G HN 0.607 nan 8.290 nan 0.000 0.552 379 K N 0.013 120.214 120.400 -0.333 0.000 2.020 379 K HA -0.086 4.234 4.320 0.000 0.000 0.212 379 K C 2.456 178.908 176.600 -0.247 0.000 1.050 379 K CA 1.405 57.524 56.287 -0.281 0.000 0.929 379 K CB -0.351 31.937 32.500 -0.353 0.000 0.714 379 K HN 0.344 nan 8.250 nan 0.000 0.443 380 I N 1.308 121.579 120.570 -0.498 0.000 2.208 380 I HA -0.306 3.864 4.170 0.000 0.000 0.245 380 I C 2.315 178.213 176.117 -0.365 0.000 1.097 380 I CA 1.025 62.051 61.300 -0.457 0.000 1.363 380 I CB -0.414 37.173 38.000 -0.688 0.000 1.051 380 I HN 0.244 nan 8.210 nan 0.000 0.413 381 N N 1.146 119.621 118.700 -0.375 0.000 2.025 381 N HA -0.201 4.539 4.740 0.000 0.000 0.194 381 N C 1.935 177.378 175.510 -0.112 0.000 1.044 381 N CA 1.564 54.460 53.050 -0.257 0.000 0.851 381 N CB -0.067 38.295 38.487 -0.208 0.000 1.036 381 N HN 0.047 nan 8.380 nan 0.000 0.422 382 R N 0.776 121.226 120.500 -0.084 0.000 2.103 382 R HA -0.125 4.215 4.340 0.000 0.000 0.242 382 R C 2.220 178.557 176.300 0.061 0.000 1.142 382 R CA 0.653 56.751 56.100 -0.003 0.000 0.960 382 R CB -1.508 28.789 30.300 -0.005 0.000 0.858 382 R HN 0.403 nan 8.270 nan 0.000 0.439 383 L N 0.334 121.608 121.223 0.084 0.000 1.990 383 L HA -0.219 4.121 4.340 0.000 0.000 0.213 383 L C 2.293 179.141 176.870 -0.038 0.000 1.072 383 L CA 1.986 56.769 54.840 -0.095 0.000 0.755 383 L CB -0.601 41.338 42.059 -0.200 0.000 0.889 383 L HN 0.230 nan 8.230 nan 0.000 0.432 384 A N 0.015 122.899 122.820 0.107 0.000 1.883 384 A HA -0.248 4.072 4.320 0.000 0.000 0.217 384 A C 2.088 179.745 177.584 0.122 0.000 1.186 384 A CA 1.898 54.092 52.037 0.261 0.000 0.624 384 A CB -0.768 18.416 19.000 0.307 0.000 0.822 384 A HN 0.498 nan 8.150 nan 0.000 0.444 385 I N -0.942 119.668 120.570 0.067 0.000 2.208 385 I HA -0.321 3.849 4.170 0.000 0.000 0.245 385 I C 2.728 178.866 176.117 0.035 0.000 1.097 385 I CA 2.002 63.332 61.300 0.050 0.000 1.363 385 I CB -0.230 37.786 38.000 0.028 0.000 1.051 385 I HN 0.530 nan 8.210 nan 0.000 0.413 386 M N 0.265 119.876 119.600 0.018 0.000 2.117 386 M HA -0.193 4.287 4.480 0.000 0.000 0.262 386 M C 2.269 178.601 176.300 0.053 0.000 1.065 386 M CA 1.823 57.134 55.300 0.018 0.000 1.114 386 M CB -0.014 32.566 32.600 -0.033 0.000 1.361 386 M HN 0.014 nan 8.290 nan 0.000 0.408 387 V N 0.743 120.660 119.914 0.005 0.000 2.295 387 V HA -0.274 3.846 4.120 0.000 0.000 0.246 387 V C 2.382 178.466 176.094 -0.016 0.000 1.049 387 V CA 2.083 64.341 62.300 -0.070 0.000 1.024 387 V CB -0.802 30.799 31.823 -0.370 0.000 0.648 387 V HN 0.506 nan 8.190 nan 0.000 0.447 388 R N -0.031 120.487 120.500 0.031 0.000 2.120 388 R HA -0.107 4.233 4.340 0.000 0.000 0.234 388 R C 2.417 178.737 176.300 0.033 0.000 1.123 388 R CA 1.276 57.405 56.100 0.049 0.000 0.975 388 R CB -0.755 29.592 30.300 0.078 0.000 0.866 388 R HN 0.615 nan 8.270 nan 0.000 0.446 389 G N 1.126 109.945 108.800 0.032 0.000 2.440 389 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 389 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 389 G C 1.172 176.085 174.900 0.023 0.000 1.154 389 G CA 0.705 45.820 45.100 0.026 0.000 0.767 389 G HN 0.268 nan 8.290 nan 0.000 0.552 390 N N 0.017 118.733 118.700 0.026 0.000 2.446 390 N HA 0.109 4.849 4.740 0.000 0.000 0.179 390 N C 1.958 177.469 175.510 0.002 0.000 1.054 390 N CA 0.193 53.255 53.050 0.020 0.000 0.905 390 N CB 0.096 38.604 38.487 0.035 0.000 0.973 390 N HN 0.283 nan 8.380 nan 0.000 0.448 391 L N -0.030 121.193 121.223 -0.000 0.000 2.446 391 L HA 0.193 4.533 4.340 0.000 0.000 0.219 391 L C 1.386 178.259 176.870 0.005 0.000 1.116 391 L CA 0.135 54.973 54.840 -0.003 0.000 0.844 391 L CB -0.036 42.023 42.059 0.001 0.000 0.970 391 L HN 0.017 nan 8.230 nan 0.000 0.457 392 A N -0.027 122.799 122.820 0.010 0.000 2.359 392 A HA 0.540 4.860 4.320 0.000 0.000 0.240 392 A C 0.867 178.456 177.584 0.007 0.000 1.306 392 A CA 0.323 52.366 52.037 0.010 0.000 0.898 392 A CB -0.423 18.585 19.000 0.014 0.000 0.956 392 A HN 0.254 nan 8.150 nan 0.000 0.497 400 A N 1.620 124.374 122.820 -0.110 0.000 2.506 400 A HA 0.670 4.990 4.320 0.000 0.000 0.320 400 A C -0.403 177.040 177.584 -0.235 0.000 1.424 400 A CA -0.165 51.777 52.037 -0.159 0.000 1.044 400 A CB 0.147 19.033 19.000 -0.191 0.000 1.140 400 A HN 0.235 nan 8.150 nan 0.000 0.538 401 L N 4.601 125.732 121.223 -0.153 0.000 2.257 401 L HA 0.441 4.781 4.340 0.000 0.000 0.290 401 L C -2.198 174.605 176.870 -0.112 0.000 1.044 401 L CA -2.098 52.666 54.840 -0.127 0.000 0.810 401 L CB 0.680 42.737 42.059 -0.003 0.000 1.193 401 L HN 0.376 nan 8.230 nan 0.000 0.425 402 P HA 0.341 nan 4.420 nan 0.000 0.276 402 P C -0.792 176.591 177.300 0.139 0.000 1.252 402 P CA -0.572 62.460 63.100 -0.114 0.000 0.802 402 P CB 1.260 32.792 31.700 -0.280 0.000 1.035 403 L N 2.075 123.382 121.223 0.140 0.000 2.376 403 L HA 0.482 4.822 4.340 0.000 0.000 0.275 403 L C -1.152 175.833 176.870 0.193 0.000 0.987 403 L CA -1.079 53.868 54.840 0.178 0.000 0.828 403 L CB 1.588 43.723 42.059 0.126 0.000 1.249 403 L HN 0.266 nan 8.230 nan 0.000 0.409 404 L N 4.871 126.231 121.223 0.229 0.000 2.307 404 L HA 0.813 5.153 4.340 0.000 0.000 0.284 404 L C -0.487 176.528 176.870 0.241 0.000 1.023 404 L CA 0.059 55.038 54.840 0.231 0.000 0.810 404 L CB 1.643 43.844 42.059 0.236 0.000 1.231 404 L HN 0.645 nan 8.230 nan 0.000 0.423 405 A N 3.324 126.290 122.820 0.244 0.000 2.342 405 A HA 0.956 5.276 4.320 0.000 0.000 0.323 405 A C -0.288 177.468 177.584 0.287 0.000 1.125 405 A CA 0.118 52.294 52.037 0.232 0.000 0.785 405 A CB 1.343 20.456 19.000 0.189 0.000 1.221 405 A HN 0.997 nan 8.150 nan 0.000 0.463 406 G N -0.597 108.358 108.800 0.257 0.000 2.660 406 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 406 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 406 G C -2.136 172.813 174.900 0.082 0.000 1.432 406 G CA -0.404 44.875 45.100 0.297 0.000 0.807 406 G HN 0.920 nan 8.290 nan 0.000 0.485 407 Y N 0.731 121.026 120.300 -0.009 0.000 2.361 407 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 407 Y C -1.130 174.616 175.900 -0.257 0.000 0.965 407 Y CA -0.859 57.163 58.100 -0.131 0.000 1.091 407 Y CB 2.385 40.866 38.460 0.034 0.000 1.182 407 Y HN 0.467 nan 8.280 nan 0.000 0.450 408 D N 6.649 126.671 120.400 -0.631 0.000 2.428 408 D HA 0.158 4.798 4.640 0.000 0.000 0.221 408 D C 1.206 177.280 176.300 -0.377 0.000 1.123 408 D CA -0.209 53.518 54.000 -0.454 0.000 0.869 408 D CB 0.521 41.032 40.800 -0.482 0.000 1.032 408 D HN 0.654 nan 8.370 nan 0.000 0.506 409 I N 1.266 121.709 120.570 -0.213 0.000 2.394 409 I HA -0.164 4.006 4.170 0.000 0.000 0.251 409 I C 0.963 177.133 176.117 0.088 0.000 1.136 409 I CA 0.754 62.018 61.300 -0.060 0.000 1.425 409 I CB -0.510 37.414 38.000 -0.126 0.000 1.079 409 I HN 0.264 nan 8.210 nan 0.000 0.425 410 H N 2.060 121.066 119.070 -0.107 0.000 2.563 410 H HA 0.353 4.909 4.556 0.000 0.000 0.272 410 H C 1.137 176.413 175.328 -0.087 0.000 1.005 410 H CA -0.184 55.823 56.048 -0.068 0.000 1.171 410 H CB -0.576 29.166 29.762 -0.034 0.000 1.351 410 H HN 0.448 nan 8.280 nan 0.000 0.602 411 A N 0.474 123.275 122.820 -0.030 0.000 2.425 411 A HA 0.244 4.564 4.320 0.000 0.000 0.249 411 A C 1.609 179.150 177.584 -0.071 0.000 1.084 411 A CA 0.268 52.250 52.037 -0.092 0.000 0.781 411 A CB 0.360 19.232 19.000 -0.213 0.000 1.019 411 A HN 0.457 nan 8.150 nan 0.000 0.490 412 S N 1.228 116.894 115.700 -0.056 0.000 2.356 412 S HA -0.129 4.341 4.470 0.000 0.000 0.223 412 S C 0.609 175.182 174.600 -0.046 0.000 1.032 412 S CA 1.379 59.554 58.200 -0.042 0.000 1.005 412 S CB -0.343 62.837 63.200 -0.033 0.000 0.867 412 S HN 0.800 nan 8.310 nan 0.000 0.449 413 D N 2.533 122.895 120.400 -0.063 0.000 2.412 413 D HA 0.411 5.051 4.640 0.000 0.000 0.224 413 D C -2.187 174.061 176.300 -0.085 0.000 1.093 413 D CA -2.708 51.258 54.000 -0.057 0.000 0.850 413 D CB 1.602 42.372 40.800 -0.050 0.000 1.046 413 D HN -0.030 nan 8.370 nan 0.000 0.507 414 P HA -0.085 nan 4.420 nan 0.000 0.226 414 P C 1.234 178.531 177.300 -0.004 0.000 1.153 414 P CA 0.609 63.701 63.100 -0.014 0.000 0.777 414 P CB 0.394 32.141 31.700 0.079 0.000 0.794 415 Q N -0.096 119.694 119.800 -0.017 0.000 2.079 415 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 415 Q C 1.293 177.254 176.000 -0.065 0.000 0.974 415 Q CA 1.730 57.524 55.803 -0.014 0.000 0.840 415 Q CB -0.695 28.040 28.738 -0.005 0.000 0.898 415 Q HN 0.345 nan 8.270 nan 0.000 0.430 416 S N -1.125 114.514 115.700 -0.102 0.000 2.484 416 S HA 0.573 5.043 4.470 0.000 0.000 0.242 416 S C 0.763 175.224 174.600 -0.231 0.000 1.158 416 S CA 0.044 58.165 58.200 -0.131 0.000 1.162 416 S CB 0.843 63.991 63.200 -0.086 0.000 0.850 416 S HN 0.241 nan 8.310 nan 0.000 0.477 417 A N 0.912 123.510 122.820 -0.370 0.000 2.275 417 A HA 0.587 4.907 4.320 0.000 0.000 0.212 417 A C 1.291 178.463 177.584 -0.686 0.000 1.201 417 A CA 0.087 51.728 52.037 -0.660 0.000 0.843 417 A CB -0.592 17.715 19.000 -1.156 0.000 0.873 417 A HN 0.711 nan 8.150 nan 0.000 0.492 418 G N 0.269 108.831 108.800 -0.396 0.000 2.432 418 G HA2 0.439 4.399 3.960 0.000 0.000 0.239 418 G HA3 0.439 4.399 3.960 0.000 0.000 0.239 418 G C -0.131 174.616 174.900 -0.256 0.000 1.291 418 G CA -0.323 44.632 45.100 -0.242 0.000 0.863 418 G HN 0.263 nan 8.290 nan 0.000 0.560 419 R N 1.212 121.573 120.500 -0.231 0.000 2.628 419 R HA 0.481 4.821 4.340 0.000 0.000 0.288 419 R C -0.934 175.373 176.300 0.013 0.000 0.980 419 R CA -0.717 55.259 56.100 -0.206 0.000 0.891 419 R CB 2.286 32.221 30.300 -0.609 0.000 1.188 419 R HN 0.463 nan 8.270 nan 0.000 0.450 420 I N 2.231 122.838 120.570 0.062 0.000 2.499 420 I HA 0.403 4.573 4.170 0.000 0.000 0.288 420 I C -0.656 175.538 176.117 0.129 0.000 1.048 420 I CA -1.073 60.293 61.300 0.110 0.000 1.062 420 I CB 2.478 40.517 38.000 0.066 0.000 1.238 420 I HN 0.097 nan 8.210 nan 0.000 0.426 421 V N 4.819 124.830 119.914 0.162 0.000 2.531 421 V HA 0.519 4.639 4.120 0.000 0.000 0.301 421 V C -0.094 176.046 176.094 0.077 0.000 1.034 421 V CA -0.435 61.933 62.300 0.113 0.000 0.865 421 V CB 2.072 33.976 31.823 0.135 0.000 0.995 421 V HN 0.888 nan 8.190 nan 0.000 0.424 422 S N 3.749 119.432 115.700 -0.028 0.000 2.677 422 S HA 0.887 5.357 4.470 0.000 0.000 0.304 422 S C -1.145 173.365 174.600 -0.151 0.000 1.108 422 S CA -0.676 57.548 58.200 0.041 0.000 0.944 422 S CB 1.994 65.219 63.200 0.040 0.000 1.127 422 S HN 0.275 nan 8.310 nan 0.000 0.511 423 F N 1.329 121.303 119.950 0.039 0.000 2.508 423 F HA 0.461 4.988 4.527 -0.000 0.000 0.325 423 F C 0.355 176.155 175.800 -0.000 0.000 1.090 423 F CA -0.855 57.166 58.000 0.035 0.000 0.945 423 F CB 1.506 40.522 39.000 0.027 0.000 1.156 423 F HN 0.766 nan 8.300 nan 0.000 0.463 424 D N 1.219 121.690 120.400 0.117 0.000 2.451 424 D HA 0.369 5.009 4.640 0.000 0.000 0.259 424 D C 1.135 177.475 176.300 0.066 0.000 1.201 424 D CA -0.330 53.700 54.000 0.050 0.000 1.028 424 D CB 0.456 41.248 40.800 -0.013 0.000 1.095 424 D HN 0.543 nan 8.370 nan 0.000 0.539 425 A N 0.132 122.968 122.820 0.028 0.000 1.958 425 A HA -0.045 4.275 4.320 0.000 0.000 0.221 425 A C 2.018 179.618 177.584 0.027 0.000 1.178 425 A CA 2.459 54.508 52.037 0.019 0.000 0.642 425 A CB -1.213 17.789 19.000 0.003 0.000 0.816 425 A HN 0.760 nan 8.150 nan 0.000 0.453 426 A N -2.155 120.685 122.820 0.032 0.000 2.379 426 A HA 0.456 4.776 4.320 0.000 0.000 0.236 426 A C 1.586 179.213 177.584 0.072 0.000 1.272 426 A CA 1.006 53.065 52.037 0.036 0.000 0.886 426 A CB -0.875 18.136 19.000 0.019 0.000 0.962 426 A HN 1.958 nan 8.150 nan 0.000 0.504 427 G N -1.382 107.492 108.800 0.124 0.000 2.136 427 G HA2 -0.036 3.924 3.960 0.000 0.000 0.242 427 G HA3 -0.036 3.924 3.960 0.000 0.000 0.242 427 G C 0.553 175.647 174.900 0.323 0.000 0.989 427 G CA 0.097 45.327 45.100 0.216 0.000 0.682 427 G HN 1.394 nan 8.290 nan 0.000 0.522 428 G N 0.403 109.321 108.800 0.197 0.000 2.325 428 G HA2 0.541 4.501 3.960 0.000 0.000 0.298 428 G HA3 0.541 4.501 3.960 0.000 0.000 0.298 428 G C 0.771 175.636 174.900 -0.058 0.000 1.134 428 G CA -0.163 44.981 45.100 0.073 0.000 0.876 428 G HN 0.834 nan 8.290 nan 0.000 0.452 429 W N 1.714 122.860 121.300 -0.256 0.000 2.129 429 W HA 0.500 5.160 4.660 -0.000 0.000 0.349 429 W C -0.542 175.736 176.519 -0.400 0.000 1.279 429 W CA -1.123 55.794 57.345 -0.712 0.000 1.306 429 W CB 0.373 29.421 29.460 -0.685 0.000 1.140 429 W HN 0.473 nan 8.180 nan 0.000 0.613 430 N N 0.956 119.519 118.700 -0.227 0.000 2.493 430 N HA 0.325 5.065 4.740 0.000 0.000 0.279 430 N C -1.587 173.917 175.510 -0.011 0.000 1.082 430 N CA -0.607 52.314 53.050 -0.216 0.000 0.963 430 N CB 1.820 40.179 38.487 -0.214 0.000 1.627 430 N HN 0.321 nan 8.380 nan 0.000 0.499 431 I N 2.031 122.629 120.570 0.047 0.000 2.396 431 I HA 0.221 4.391 4.170 0.000 0.000 0.292 431 I C -0.117 176.001 176.117 0.002 0.000 0.999 431 I CA -0.534 60.824 61.300 0.096 0.000 1.310 431 I CB 1.355 39.459 38.000 0.175 0.000 1.404 431 I HN 0.390 nan 8.210 nan 0.000 0.496 432 E N 5.838 126.034 120.200 -0.006 0.000 2.115 432 E HA 0.193 4.543 4.350 0.000 0.000 0.282 432 E C -0.100 176.458 176.600 -0.070 0.000 0.987 432 E CA -0.049 56.314 56.400 -0.062 0.000 0.797 432 E CB 1.206 30.862 29.700 -0.073 0.000 1.086 432 E HN 0.515 nan 8.360 nan 0.000 0.397 433 E N 1.529 121.676 120.200 -0.087 0.000 2.498 433 E HA 0.039 4.389 4.350 0.000 0.000 0.203 433 E C 0.697 177.237 176.600 -0.100 0.000 1.013 433 E CA 0.034 56.391 56.400 -0.072 0.000 0.927 433 E CB 0.527 30.195 29.700 -0.053 0.000 1.012 433 E HN 0.398 nan 8.360 nan 0.000 0.482 434 E N -0.106 119.983 120.200 -0.186 0.000 2.481 434 E HA -0.002 4.348 4.350 0.000 0.000 0.195 434 E C 1.154 177.534 176.600 -0.366 0.000 1.047 434 E CA 0.513 56.740 56.400 -0.287 0.000 0.867 434 E CB 0.434 29.860 29.700 -0.456 0.000 0.858 434 E HN 0.385 nan 8.360 nan 0.000 0.513 435 G N 0.744 109.385 108.800 -0.266 0.000 2.284 435 G HA2 -0.282 3.678 3.960 0.000 0.000 0.230 435 G HA3 -0.282 3.678 3.960 0.000 0.000 0.230 435 G C 0.034 174.766 174.900 -0.279 0.000 1.021 435 G CA 0.514 45.499 45.100 -0.191 0.000 0.619 435 G HN 0.335 nan 8.290 nan 0.000 0.510 436 Y N -1.552 118.553 120.300 -0.324 0.000 2.677 436 Y HA 0.906 5.456 4.550 0.000 0.000 0.334 436 Y C -0.401 175.427 175.900 -0.119 0.000 1.154 436 Y CA -1.089 56.869 58.100 -0.236 0.000 1.070 436 Y CB 1.204 39.464 38.460 -0.334 0.000 1.294 436 Y HN 0.501 nan 8.280 nan 0.000 0.475 437 Q N 0.906 120.808 119.800 0.169 0.000 2.721 437 Q HA 0.770 5.110 4.340 0.000 0.000 0.282 437 Q C -2.206 173.865 176.000 0.119 0.000 0.932 437 Q CA -0.127 55.736 55.803 0.100 0.000 0.816 437 Q CB 2.134 30.887 28.738 0.025 0.000 1.506 437 Q HN 1.386 nan 8.270 nan 0.000 0.399 438 A N 1.059 123.933 122.820 0.090 0.000 2.574 438 A HA 0.856 5.176 4.320 0.000 0.000 0.297 438 A C -1.301 176.316 177.584 0.055 0.000 1.062 438 A CA -0.001 52.083 52.037 0.077 0.000 0.686 438 A CB 1.295 20.341 19.000 0.077 0.000 1.285 438 A HN 1.390 nan 8.150 nan 0.000 0.403 439 V N -0.917 119.028 119.914 0.052 0.000 3.040 439 V HA 1.040 5.160 4.120 0.000 0.000 0.312 439 V C 0.329 176.443 176.094 0.033 0.000 1.115 439 V CA 0.045 62.368 62.300 0.038 0.000 0.998 439 V CB 0.975 32.823 31.823 0.043 0.000 1.042 439 V HN 2.936 nan 8.190 nan 0.000 0.433 440 G N 2.036 110.849 108.800 0.022 0.000 2.525 440 G HA2 0.069 4.029 3.960 0.000 0.000 0.685 440 G HA3 0.069 4.029 3.960 0.000 0.000 0.685 440 G C 0.550 175.467 174.900 0.028 0.000 1.290 440 G CA 0.387 45.500 45.100 0.023 0.000 0.915 440 G HN 2.282 nan 8.290 nan 0.000 0.548 441 S N -1.151 114.572 115.700 0.038 0.000 2.399 441 S HA 0.105 4.575 4.470 0.000 0.000 0.231 441 S C 2.295 176.959 174.600 0.107 0.000 1.022 441 S CA 2.059 60.291 58.200 0.055 0.000 0.983 441 S CB -0.250 62.984 63.200 0.057 0.000 0.803 441 S HN 2.177 nan 8.310 nan 0.000 0.480 442 G N 1.282 110.164 108.800 0.138 0.000 3.088 442 G HA2 0.153 4.113 3.960 0.000 0.000 0.212 442 G HA3 0.153 4.113 3.960 0.000 0.000 0.212 442 G C 1.359 176.358 174.900 0.165 0.000 1.173 442 G CA 0.446 45.709 45.100 0.271 0.000 0.779 442 G HN 0.685 nan 8.290 nan 0.000 0.540 443 S N 0.291 116.019 115.700 0.047 0.000 2.400 443 S HA -0.056 4.414 4.470 0.000 0.000 0.232 443 S C 2.182 176.755 174.600 -0.046 0.000 1.025 443 S CA 0.529 58.738 58.200 0.015 0.000 0.993 443 S CB -0.265 62.938 63.200 0.004 0.000 0.808 443 S HN 0.238 nan 8.310 nan 0.000 0.478 444 L N -0.511 120.593 121.223 -0.199 0.000 2.056 444 L HA 0.009 4.349 4.340 0.000 0.000 0.207 444 L C 2.463 179.162 176.870 -0.287 0.000 1.078 444 L CA 1.573 56.222 54.840 -0.318 0.000 0.749 444 L CB -0.795 40.928 42.059 -0.560 0.000 0.901 444 L HN 0.338 nan 8.230 nan 0.000 0.433 445 F N 0.033 119.988 119.950 0.008 0.000 2.186 445 F HA -0.089 4.438 4.527 0.000 0.000 0.299 445 F C 2.635 178.435 175.800 0.001 0.000 1.090 445 F CA 0.923 58.925 58.000 0.003 0.000 1.307 445 F CB -1.053 37.945 39.000 -0.004 0.000 1.019 445 F HN 0.006 nan 8.300 nan 0.000 0.489 446 A N 0.333 123.254 122.820 0.168 0.000 1.855 446 A HA -0.171 4.149 4.320 0.000 0.000 0.215 446 A C 2.259 179.856 177.584 0.022 0.000 1.191 446 A CA 1.533 53.627 52.037 0.094 0.000 0.613 446 A CB -0.672 18.380 19.000 0.087 0.000 0.829 446 A HN 0.280 nan 8.150 nan 0.000 0.442 447 K N -0.164 120.253 120.400 0.029 0.000 2.063 447 K HA -0.108 4.212 4.320 0.000 0.000 0.208 447 K C 2.320 178.907 176.600 -0.022 0.000 1.048 447 K CA 1.628 57.937 56.287 0.037 0.000 0.928 447 K CB -0.207 32.367 32.500 0.123 0.000 0.713 447 K HN 0.420 nan 8.250 nan 0.000 0.442 448 S N 0.158 115.864 115.700 0.009 0.000 2.423 448 S HA -0.107 4.363 4.470 0.000 0.000 0.231 448 S C 1.928 176.527 174.600 -0.001 0.000 1.014 448 S CA 1.160 59.370 58.200 0.017 0.000 0.965 448 S CB -0.065 63.156 63.200 0.036 0.000 0.785 448 S HN 0.326 nan 8.310 nan 0.000 0.495 449 S N 1.245 116.945 115.700 -0.001 0.000 2.371 449 S HA 0.042 4.512 4.470 0.000 0.000 0.224 449 S C 1.897 176.441 174.600 -0.095 0.000 1.029 449 S CA 0.819 59.014 58.200 -0.009 0.000 0.978 449 S CB -0.281 62.939 63.200 0.033 0.000 0.833 449 S HN 0.434 nan 8.310 nan 0.000 0.466 450 M N 1.006 120.465 119.600 -0.234 0.000 2.159 450 M HA -0.095 4.385 4.480 0.000 0.000 0.263 450 M C 2.309 178.314 176.300 -0.491 0.000 1.063 450 M CA 1.474 56.494 55.300 -0.467 0.000 1.110 450 M CB -0.359 31.694 32.600 -0.911 0.000 1.374 450 M HN 0.317 nan 8.290 nan 0.000 0.411 451 K N 0.527 120.692 120.400 -0.391 0.000 2.089 451 K HA -0.205 4.115 4.320 0.000 0.000 0.210 451 K C 1.818 178.433 176.600 0.025 0.000 1.048 451 K CA 1.396 57.646 56.287 -0.061 0.000 0.926 451 K CB 0.133 32.671 32.500 0.062 0.000 0.714 451 K HN 0.152 nan 8.250 nan 0.000 0.448 452 K N 0.047 120.446 120.400 -0.001 0.000 2.262 452 K HA 0.028 4.348 4.320 0.000 0.000 0.200 452 K C 1.897 178.517 176.600 0.034 0.000 1.049 452 K CA 0.640 56.944 56.287 0.028 0.000 0.979 452 K CB 0.275 32.789 32.500 0.022 0.000 0.773 452 K HN 0.258 nan 8.250 nan 0.000 0.474 453 L N -0.582 120.654 121.223 0.021 0.000 2.554 453 L HA 0.048 4.388 4.340 0.000 0.000 0.225 453 L C 2.024 178.948 176.870 0.091 0.000 1.104 453 L CA 0.062 54.925 54.840 0.037 0.000 0.866 453 L CB -0.200 41.870 42.059 0.019 0.000 1.047 453 L HN -0.005 nan 8.230 nan 0.000 0.468 454 Y N 1.700 121.975 120.300 -0.041 0.000 2.242 454 Y HA -0.274 4.276 4.550 0.000 0.000 0.291 454 Y C 2.845 178.774 175.900 0.049 0.000 1.137 454 Y CA 1.078 59.187 58.100 0.014 0.000 1.181 454 Y CB -0.352 38.153 38.460 0.075 0.000 0.989 454 Y HN 0.283 nan 8.280 nan 0.000 0.527 455 S N -0.322 115.390 115.700 0.020 0.000 2.413 455 S HA -0.344 4.126 4.470 0.000 0.000 0.237 455 S C 1.627 176.174 174.600 -0.089 0.000 1.044 455 S CA 1.858 60.025 58.200 -0.055 0.000 1.024 455 S CB -0.747 62.457 63.200 0.007 0.000 0.829 455 S HN 0.705 nan 8.310 nan 0.000 0.475 456 Q N 0.463 120.228 119.800 -0.058 0.000 2.444 456 Q HA 0.258 4.598 4.340 0.000 0.000 0.206 456 Q C -0.470 175.491 176.000 -0.065 0.000 0.948 456 Q CA 0.023 55.797 55.803 -0.048 0.000 0.946 456 Q CB 0.182 28.908 28.738 -0.020 0.000 1.027 456 Q HN 0.398 nan 8.270 nan 0.000 0.513 457 V N 1.495 121.335 119.914 -0.125 0.000 2.385 457 V HA 0.065 4.185 4.120 0.000 0.000 0.269 457 V C 0.950 176.994 176.094 -0.082 0.000 1.043 457 V CA 0.551 62.793 62.300 -0.096 0.000 0.906 457 V CB 1.158 32.922 31.823 -0.098 0.000 0.995 457 V HN 0.371 nan 8.190 nan 0.000 0.467 458 T N -0.529 114.009 114.554 -0.027 0.000 3.010 458 T HA 0.220 4.570 4.350 0.000 0.000 0.253 458 T C 0.149 174.875 174.700 0.045 0.000 0.939 458 T CA 0.131 62.230 62.100 -0.001 0.000 0.910 458 T CB 0.470 69.329 68.868 -0.015 0.000 1.226 458 T HN 0.646 nan 8.240 nan 0.000 0.508 459 D N -0.084 120.317 120.400 0.002 0.000 2.744 459 D HA 0.459 5.099 4.640 0.000 0.000 0.304 459 D C 1.373 177.445 176.300 -0.380 0.000 1.179 459 D CA -0.265 53.713 54.000 -0.037 0.000 1.024 459 D CB 0.708 41.477 40.800 -0.052 0.000 1.453 459 D HN 0.040 nan 8.370 nan 0.000 0.529 460 G N -0.738 107.642 108.800 -0.699 0.000 2.443 460 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 460 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 460 G C 0.968 175.553 174.900 -0.526 0.000 1.131 460 G CA 0.723 45.087 45.100 -1.227 0.000 0.775 460 G HN 0.545 nan 8.290 nan 0.000 0.547 461 D N 0.663 120.892 120.400 -0.286 0.000 2.137 461 D HA -0.102 4.538 4.640 0.000 0.000 0.202 461 D C 2.912 179.134 176.300 -0.130 0.000 0.970 461 D CA 1.406 55.307 54.000 -0.166 0.000 0.837 461 D CB 0.058 40.793 40.800 -0.107 0.000 0.981 461 D HN 0.409 nan 8.370 nan 0.000 0.475 462 S N -0.299 115.329 115.700 -0.120 0.000 2.387 462 S HA -0.033 4.437 4.470 0.000 0.000 0.226 462 S C 2.286 176.856 174.600 -0.051 0.000 1.026 462 S CA 1.220 59.378 58.200 -0.070 0.000 0.972 462 S CB -0.791 62.377 63.200 -0.052 0.000 0.814 462 S HN 0.212 nan 8.310 nan 0.000 0.477 463 G N 2.160 110.909 108.800 -0.086 0.000 2.469 463 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 463 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 463 G C 1.397 176.303 174.900 0.009 0.000 1.150 463 G CA 0.961 46.061 45.100 0.000 0.000 0.763 463 G HN 0.449 nan 8.290 nan 0.000 0.561 464 L N -0.060 121.128 121.223 -0.059 0.000 2.056 464 L HA 0.018 4.358 4.340 0.000 0.000 0.207 464 L C 2.945 179.815 176.870 -0.000 0.000 1.078 464 L CA 1.430 56.258 54.840 -0.019 0.000 0.749 464 L CB -0.370 41.659 42.059 -0.050 0.000 0.901 464 L HN 0.278 nan 8.230 nan 0.000 0.433 465 R N -0.590 119.900 120.500 -0.016 0.000 2.070 465 R HA -0.159 4.181 4.340 0.000 0.000 0.233 465 R C 2.171 178.478 176.300 0.012 0.000 1.137 465 R CA 1.835 57.930 56.100 -0.009 0.000 0.945 465 R CB -0.279 30.006 30.300 -0.024 0.000 0.845 465 R HN 0.210 nan 8.270 nan 0.000 0.430 466 V N 1.334 121.262 119.914 0.024 0.000 2.282 466 V HA -0.320 3.800 4.120 0.000 0.000 0.249 466 V C 2.542 178.667 176.094 0.051 0.000 1.057 466 V CA 2.118 64.444 62.300 0.042 0.000 1.032 466 V CB -0.884 30.985 31.823 0.077 0.000 0.645 466 V HN 0.583 nan 8.190 nan 0.000 0.447 467 A N -0.619 122.240 122.820 0.064 0.000 1.908 467 A HA -0.182 4.138 4.320 0.000 0.000 0.218 467 A C 2.388 180.014 177.584 0.070 0.000 1.181 467 A CA 2.212 54.291 52.037 0.071 0.000 0.627 467 A CB -0.714 18.336 19.000 0.084 0.000 0.818 467 A HN 0.349 nan 8.150 nan 0.000 0.445 468 V N -0.222 119.731 119.914 0.064 0.000 2.427 468 V HA -0.233 3.887 4.120 0.000 0.000 0.248 468 V C 2.498 178.653 176.094 0.102 0.000 1.051 468 V CA 2.284 64.632 62.300 0.081 0.000 1.048 468 V CB -0.558 31.305 31.823 0.066 0.000 0.666 468 V HN 0.784 nan 8.190 nan 0.000 0.456 469 E N 0.203 120.444 120.200 0.069 0.000 2.072 469 E HA -0.193 4.157 4.350 0.000 0.000 0.191 469 E C 2.260 178.936 176.600 0.128 0.000 0.985 469 E CA 1.252 57.700 56.400 0.079 0.000 0.801 469 E CB -0.262 29.452 29.700 0.023 0.000 0.750 469 E HN 0.552 nan 8.360 nan 0.000 0.452 470 A N 1.083 123.953 122.820 0.083 0.000 1.908 470 A HA -0.191 4.129 4.320 0.000 0.000 0.218 470 A C 2.197 179.841 177.584 0.100 0.000 1.181 470 A CA 1.294 53.375 52.037 0.074 0.000 0.627 470 A CB -0.757 18.261 19.000 0.031 0.000 0.818 470 A HN 0.352 nan 8.150 nan 0.000 0.445 471 L N -2.282 119.004 121.223 0.105 0.000 2.201 471 L HA -0.170 4.170 4.340 0.000 0.000 0.212 471 L C 2.515 179.448 176.870 0.106 0.000 1.105 471 L CA 1.484 56.383 54.840 0.098 0.000 0.775 471 L CB -0.443 41.673 42.059 0.094 0.000 0.913 471 L HN 0.655 nan 8.230 nan 0.000 0.440 472 Y N 0.753 121.066 120.300 0.022 0.000 2.243 472 Y HA -0.216 4.334 4.550 0.000 0.000 0.293 472 Y C 2.304 178.199 175.900 -0.008 0.000 1.124 472 Y CA 1.464 59.569 58.100 0.008 0.000 1.159 472 Y CB 0.043 38.511 38.460 0.013 0.000 1.008 472 Y HN 0.164 nan 8.280 nan 0.000 0.527 473 D N 0.209 120.707 120.400 0.164 0.000 2.178 473 D HA -0.161 4.479 4.640 0.000 0.000 0.201 473 D C 2.200 178.475 176.300 -0.041 0.000 0.980 473 D CA 1.299 55.333 54.000 0.057 0.000 0.842 473 D CB -0.367 40.500 40.800 0.113 0.000 0.948 473 D HN 0.502 nan 8.370 nan 0.000 0.472 474 A N 1.057 123.887 122.820 0.018 0.000 1.898 474 A HA -0.012 4.308 4.320 0.000 0.000 0.216 474 A C 2.294 179.818 177.584 -0.101 0.000 1.181 474 A CA 1.923 53.986 52.037 0.043 0.000 0.620 474 A CB -0.560 18.504 19.000 0.106 0.000 0.819 474 A HN 0.226 nan 8.150 nan 0.000 0.442 475 A N -0.663 122.072 122.820 -0.143 0.000 2.067 475 A HA -0.099 4.221 4.320 0.000 0.000 0.219 475 A C 1.775 179.189 177.584 -0.283 0.000 1.158 475 A CA 1.839 53.758 52.037 -0.196 0.000 0.661 475 A CB -0.439 18.437 19.000 -0.207 0.000 0.801 475 A HN 0.461 nan 8.150 nan 0.000 0.452 476 D N -0.344 119.846 120.400 -0.350 0.000 2.194 476 D HA -0.065 4.575 4.640 0.000 0.000 0.204 476 D C 0.761 176.858 176.300 -0.338 0.000 0.964 476 D CA 1.082 54.870 54.000 -0.353 0.000 0.846 476 D CB 0.032 40.637 40.800 -0.325 0.000 0.962 476 D HN 0.384 nan 8.370 nan 0.000 0.490 477 D N -0.712 119.392 120.400 -0.493 0.000 2.441 477 D HA 0.071 4.711 4.640 0.000 0.000 0.210 477 D C -0.445 175.460 176.300 -0.660 0.000 1.102 477 D CA 0.005 53.569 54.000 -0.726 0.000 0.840 477 D CB 0.903 40.876 40.800 -1.378 0.000 0.990 477 D HN 0.186 nan 8.370 nan 0.000 0.505 478 D N -0.323 119.835 120.400 -0.404 0.000 2.629 478 D HA 0.120 4.760 4.640 0.000 0.000 0.250 478 D C 1.027 177.268 176.300 -0.097 0.000 1.126 478 D CA -0.450 53.464 54.000 -0.144 0.000 0.852 478 D CB 1.581 42.405 40.800 0.039 0.000 1.335 478 D HN -0.204 nan 8.370 nan 0.000 0.518 479 S N 2.211 117.874 115.700 -0.062 0.000 2.527 479 S HA 0.059 4.529 4.470 0.000 0.000 0.222 479 S C 1.656 176.234 174.600 -0.037 0.000 0.985 479 S CA 0.425 58.591 58.200 -0.058 0.000 0.921 479 S CB 0.197 63.370 63.200 -0.045 0.000 0.772 479 S HN 0.435 nan 8.310 nan 0.000 0.529 480 A N 0.891 123.701 122.820 -0.016 0.000 2.218 480 A HA 0.345 4.665 4.320 0.000 0.000 0.209 480 A C 0.918 178.497 177.584 -0.008 0.000 1.168 480 A CA 0.226 52.259 52.037 -0.006 0.000 0.804 480 A CB -0.216 18.790 19.000 0.010 0.000 0.834 480 A HN 0.434 nan 8.150 nan 0.000 0.482 481 T N 0.618 115.162 114.554 -0.016 0.000 2.794 481 T HA 0.524 4.874 4.350 0.000 0.000 0.280 481 T C 0.321 174.992 174.700 -0.049 0.000 0.987 481 T CA -0.001 62.088 62.100 -0.019 0.000 0.993 481 T CB 1.505 70.371 68.868 -0.004 0.000 0.939 481 T HN 0.317 nan 8.240 nan 0.000 0.449 482 G N 1.596 110.371 108.800 -0.043 0.000 2.372 482 G HA2 0.563 4.523 3.960 0.000 0.000 0.283 482 G HA3 0.563 4.523 3.960 0.000 0.000 0.283 482 G C 0.417 175.274 174.900 -0.073 0.000 1.177 482 G CA -0.599 44.464 45.100 -0.062 0.000 0.842 482 G HN 0.856 nan 8.290 nan 0.000 0.503 483 G N 0.940 109.676 108.800 -0.106 0.000 2.525 483 G HA2 0.585 4.545 3.960 0.000 0.000 0.287 483 G HA3 0.585 4.545 3.960 0.000 0.000 0.287 483 G C -2.550 172.297 174.900 -0.088 0.000 1.350 483 G CA -1.124 43.914 45.100 -0.103 0.000 1.039 483 G HN 0.515 nan 8.290 nan 0.000 0.513 484 P HA 0.169 nan 4.420 nan 0.000 0.276 484 P C -0.953 176.166 177.300 -0.303 0.000 1.264 484 P CA -0.159 62.809 63.100 -0.220 0.000 0.769 484 P CB 0.946 32.634 31.700 -0.020 0.000 0.840 485 D N 3.534 123.676 120.400 -0.431 0.000 2.393 485 D HA 0.075 4.715 4.640 0.000 0.000 0.232 485 D C 1.006 177.089 176.300 -0.361 0.000 1.192 485 D CA -0.036 53.782 54.000 -0.304 0.000 0.882 485 D CB 0.457 41.124 40.800 -0.221 0.000 1.038 485 D HN 0.225 nan 8.370 nan 0.000 0.499 486 L N 3.097 124.201 121.223 -0.197 0.000 2.179 486 L HA -0.082 4.258 4.340 0.000 0.000 0.208 486 L C 2.262 179.113 176.870 -0.032 0.000 1.096 486 L CA 0.280 55.070 54.840 -0.082 0.000 0.779 486 L CB -0.122 41.947 42.059 0.016 0.000 0.922 486 L HN 0.314 nan 8.230 nan 0.000 0.443 487 V N 0.054 119.942 119.914 -0.045 0.000 2.343 487 V HA -0.259 3.861 4.120 0.000 0.000 0.247 487 V C 2.386 178.469 176.094 -0.017 0.000 1.051 487 V CA 1.799 64.087 62.300 -0.021 0.000 1.036 487 V CB -0.549 31.259 31.823 -0.026 0.000 0.654 487 V HN 0.417 nan 8.190 nan 0.000 0.451 488 R N -0.529 119.945 120.500 -0.043 0.000 2.312 488 R HA 0.250 4.590 4.340 0.000 0.000 0.205 488 R C 1.354 177.650 176.300 -0.007 0.000 0.904 488 R CA 0.585 56.669 56.100 -0.026 0.000 1.052 488 R CB 0.368 30.642 30.300 -0.043 0.000 1.014 488 R HN 0.592 nan 8.270 nan 0.000 0.503 489 G N 2.128 110.914 108.800 -0.022 0.000 2.314 489 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 489 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 489 G C -0.143 174.822 174.900 0.108 0.000 1.059 489 G CA 0.063 45.239 45.100 0.127 0.000 0.982 489 G HN 0.243 nan 8.290 nan 0.000 0.505 490 I N -0.450 119.975 120.570 -0.242 0.000 2.436 490 I HA 0.676 4.846 4.170 0.000 0.000 0.289 490 I C -0.151 175.735 176.117 -0.384 0.000 1.010 490 I CA -0.945 60.281 61.300 -0.123 0.000 1.098 490 I CB 1.250 39.195 38.000 -0.093 0.000 1.266 490 I HN -0.009 nan 8.210 nan 0.000 0.434 491 F N 5.401 125.358 119.950 0.012 0.000 2.631 491 F HA 0.617 5.144 4.527 0.000 0.000 0.328 491 F C -2.306 173.501 175.800 0.011 0.000 1.067 491 F CA -2.630 55.380 58.000 0.017 0.000 0.969 491 F CB 0.787 39.797 39.000 0.017 0.000 1.332 491 F HN 0.188 nan 8.300 nan 0.000 0.490 492 P HA 0.137 nan 4.420 nan 0.000 0.269 492 P C -0.513 176.845 177.300 0.096 0.000 1.215 492 P CA -0.254 62.914 63.100 0.113 0.000 0.780 492 P CB 0.328 32.093 31.700 0.109 0.000 0.898 493 T N -0.909 113.673 114.554 0.046 0.000 2.922 493 T HA 0.763 5.113 4.350 0.000 0.000 0.285 493 T C -0.324 174.389 174.700 0.021 0.000 1.005 493 T CA -0.672 61.438 62.100 0.018 0.000 1.061 493 T CB 1.171 70.016 68.868 -0.039 0.000 1.007 493 T HN 0.480 nan 8.240 nan 0.000 0.502 494 A N 1.425 124.257 122.820 0.020 0.000 2.566 494 A HA 0.812 5.132 4.320 0.000 0.000 0.292 494 A C -1.189 176.416 177.584 0.035 0.000 1.112 494 A CA -0.857 51.200 52.037 0.034 0.000 0.707 494 A CB 1.886 20.911 19.000 0.042 0.000 1.302 494 A HN 0.916 nan 8.150 nan 0.000 0.409 495 V N 1.600 121.549 119.914 0.059 0.000 2.686 495 V HA 0.452 4.572 4.120 0.000 0.000 0.306 495 V C -0.803 175.352 176.094 0.101 0.000 1.065 495 V CA -0.279 62.063 62.300 0.071 0.000 0.894 495 V CB 1.729 33.601 31.823 0.082 0.000 1.004 495 V HN 0.754 nan 8.190 nan 0.000 0.424 496 I N 5.205 125.835 120.570 0.099 0.000 2.562 496 I HA 0.575 4.745 4.170 0.000 0.000 0.301 496 I C -0.777 175.424 176.117 0.141 0.000 1.003 496 I CA -0.678 60.712 61.300 0.149 0.000 1.127 496 I CB 2.140 40.222 38.000 0.138 0.000 1.304 496 I HN 0.426 nan 8.210 nan 0.000 0.446 497 I N 4.721 125.400 120.570 0.183 0.000 2.498 497 I HA 0.372 4.542 4.170 0.000 0.000 0.290 497 I C -0.998 175.167 176.117 0.079 0.000 1.032 497 I CA -0.550 60.833 61.300 0.138 0.000 1.073 497 I CB 2.024 40.145 38.000 0.203 0.000 1.251 497 I HN 0.575 nan 8.210 nan 0.000 0.426 498 D N 4.738 125.076 120.400 -0.103 0.000 2.798 498 D HA 0.376 5.016 4.640 0.000 0.000 0.308 498 D C 0.622 176.412 176.300 -0.849 0.000 1.187 498 D CA -0.587 53.198 54.000 -0.358 0.000 1.033 498 D CB 1.288 42.046 40.800 -0.070 0.000 1.445 498 D HN 0.397 nan 8.370 nan 0.000 0.550 499 A N 0.122 122.465 122.820 -0.795 0.000 1.940 499 A HA -0.199 4.121 4.320 0.000 0.000 0.219 499 A C 1.521 179.062 177.584 -0.071 0.000 1.176 499 A CA 1.968 53.669 52.037 -0.560 0.000 0.631 499 A CB -0.839 18.073 19.000 -0.146 0.000 0.814 499 A HN 0.599 nan 8.150 nan 0.000 0.446 500 D N -0.740 119.627 120.400 -0.055 0.000 2.144 500 D HA 0.202 4.842 4.640 0.000 0.000 0.199 500 D C 1.173 177.456 176.300 -0.028 0.000 0.984 500 D CA 1.471 55.475 54.000 0.007 0.000 0.834 500 D CB -0.007 40.783 40.800 -0.016 0.000 0.955 500 D HN 0.599 nan 8.370 nan 0.000 0.465 501 G N -0.244 108.509 108.800 -0.080 0.000 2.369 501 G HA2 0.330 4.290 3.960 0.000 0.000 0.293 501 G HA3 0.330 4.290 3.960 0.000 0.000 0.293 501 G C -1.610 173.210 174.900 -0.132 0.000 1.301 501 G CA -0.311 44.615 45.100 -0.290 0.000 0.913 501 G HN 0.295 nan 8.290 nan 0.000 0.540 502 A N -0.842 121.894 122.820 -0.140 0.000 2.363 502 A HA 0.761 5.081 4.320 0.000 0.000 0.270 502 A C 0.082 177.656 177.584 -0.016 0.000 1.121 502 A CA -0.045 51.980 52.037 -0.019 0.000 0.800 502 A CB 0.762 19.772 19.000 0.016 0.000 1.052 502 A HN 1.840 nan 8.150 nan 0.000 0.493 503 V N 2.475 122.399 119.914 0.017 0.000 2.841 503 V HA 0.284 4.404 4.120 0.000 0.000 0.310 503 V C -0.734 175.377 176.094 0.028 0.000 1.090 503 V CA -1.066 61.243 62.300 0.014 0.000 0.930 503 V CB 2.134 33.963 31.823 0.010 0.000 1.014 503 V HN 0.898 nan 8.190 nan 0.000 0.425 504 D N 2.159 122.572 120.400 0.023 0.000 2.348 504 D HA 0.277 4.917 4.640 0.000 0.000 0.253 504 D C -0.174 176.134 176.300 0.014 0.000 1.161 504 D CA 0.126 54.140 54.000 0.022 0.000 0.876 504 D CB 2.108 42.921 40.800 0.021 0.000 1.160 504 D HN 0.287 nan 8.370 nan 0.000 0.459 505 V N 5.243 125.165 119.914 0.014 0.000 2.555 505 V HA 0.107 4.227 4.120 0.000 0.000 0.286 505 V C -1.858 174.232 176.094 -0.007 0.000 1.044 505 V CA -1.246 61.056 62.300 0.003 0.000 1.026 505 V CB 0.641 32.467 31.823 0.004 0.000 0.981 505 V HN 0.413 nan 8.190 nan 0.000 0.480 506 P HA 0.121 nan 4.420 nan 0.000 0.271 506 P C 0.824 178.098 177.300 -0.044 0.000 1.220 506 P CA -0.135 62.950 63.100 -0.025 0.000 0.768 506 P CB 0.630 32.312 31.700 -0.030 0.000 0.848 507 E N 1.810 121.986 120.200 -0.039 0.000 2.208 507 E HA -0.254 4.096 4.350 0.000 0.000 0.202 507 E C 1.280 177.784 176.600 -0.161 0.000 1.014 507 E CA 1.904 58.265 56.400 -0.066 0.000 0.819 507 E CB -0.081 29.603 29.700 -0.026 0.000 0.735 507 E HN 0.418 nan 8.360 nan 0.000 0.469 508 S N 0.114 115.737 115.700 -0.129 0.000 2.359 508 S HA -0.211 4.259 4.470 0.000 0.000 0.224 508 S C 1.894 176.398 174.600 -0.161 0.000 1.035 508 S CA 1.383 59.490 58.200 -0.154 0.000 1.018 508 S CB -0.313 62.830 63.200 -0.095 0.000 0.876 508 S HN 0.264 nan 8.310 nan 0.000 0.448 509 R N 0.683 121.115 120.500 -0.114 0.000 2.075 509 R HA 0.021 4.361 4.340 0.000 0.000 0.232 509 R C 2.112 178.341 176.300 -0.120 0.000 1.126 509 R CA 1.144 57.184 56.100 -0.100 0.000 0.963 509 R CB -0.271 29.988 30.300 -0.068 0.000 0.858 509 R HN 0.280 nan 8.270 nan 0.000 0.435 510 I N 0.694 121.191 120.570 -0.122 0.000 2.226 510 I HA -0.203 3.967 4.170 0.000 0.000 0.245 510 I C 2.418 178.402 176.117 -0.221 0.000 1.100 510 I CA 1.528 62.766 61.300 -0.104 0.000 1.374 510 I CB -1.393 36.579 38.000 -0.047 0.000 1.057 510 I HN 0.270 nan 8.210 nan 0.000 0.413 511 A N 0.349 122.866 122.820 -0.505 0.000 1.902 511 A HA -0.240 4.080 4.320 0.000 0.000 0.217 511 A C 2.280 179.557 177.584 -0.513 0.000 1.181 511 A CA 1.863 53.221 52.037 -1.131 0.000 0.623 511 A CB -0.573 17.593 19.000 -1.389 0.000 0.818 511 A HN 0.365 nan 8.150 nan 0.000 0.443 512 E N -0.290 119.732 120.200 -0.296 0.000 2.051 512 E HA -0.155 4.195 4.350 0.000 0.000 0.192 512 E C 1.751 178.293 176.600 -0.098 0.000 0.991 512 E CA 1.198 57.503 56.400 -0.157 0.000 0.799 512 E CB -0.308 29.322 29.700 -0.118 0.000 0.748 512 E HN 0.424 nan 8.360 nan 0.000 0.449 513 L N 0.269 121.439 121.223 -0.087 0.000 2.046 513 L HA -0.088 4.252 4.340 0.000 0.000 0.208 513 L C 2.330 179.187 176.870 -0.021 0.000 1.077 513 L CA 1.977 56.788 54.840 -0.049 0.000 0.747 513 L CB -1.314 40.722 42.059 -0.038 0.000 0.896 513 L HN 0.176 nan 8.230 nan 0.000 0.432 514 A N -0.467 122.372 122.820 0.032 0.000 1.902 514 A HA -0.204 4.116 4.320 0.000 0.000 0.217 514 A C 2.473 180.124 177.584 0.112 0.000 1.181 514 A CA 1.501 53.616 52.037 0.130 0.000 0.623 514 A CB -0.460 18.777 19.000 0.396 0.000 0.818 514 A HN 0.357 nan 8.150 nan 0.000 0.443 515 R N -0.511 120.065 120.500 0.125 0.000 2.091 515 R HA -0.119 4.221 4.340 0.000 0.000 0.238 515 R C 2.475 178.787 176.300 0.020 0.000 1.136 515 R CA 1.239 57.400 56.100 0.101 0.000 0.959 515 R CB -0.540 29.802 30.300 0.071 0.000 0.856 515 R HN 0.527 nan 8.270 nan 0.000 0.437 516 A N 1.456 124.267 122.820 -0.015 0.000 1.877 516 A HA -0.141 4.179 4.320 0.000 0.000 0.216 516 A C 2.190 179.732 177.584 -0.070 0.000 1.186 516 A CA 1.238 53.252 52.037 -0.039 0.000 0.620 516 A CB -0.463 18.510 19.000 -0.045 0.000 0.822 516 A HN 0.170 nan 8.150 nan 0.000 0.443 517 I N -0.455 120.047 120.570 -0.114 0.000 2.202 517 I HA -0.238 3.932 4.170 0.000 0.000 0.242 517 I C 2.335 178.310 176.117 -0.238 0.000 1.091 517 I CA 1.313 62.484 61.300 -0.216 0.000 1.368 517 I CB -0.342 37.437 38.000 -0.369 0.000 1.058 517 I HN 0.293 nan 8.210 nan 0.000 0.410 518 I N 0.546 121.004 120.570 -0.187 0.000 2.202 518 I HA -0.244 3.926 4.170 0.000 0.000 0.242 518 I C 2.457 178.564 176.117 -0.016 0.000 1.091 518 I CA 1.486 62.744 61.300 -0.071 0.000 1.368 518 I CB -0.366 37.668 38.000 0.057 0.000 1.058 518 I HN 0.237 nan 8.210 nan 0.000 0.410 519 E N 0.704 120.899 120.200 -0.009 0.000 2.077 519 E HA -0.188 4.162 4.350 0.000 0.000 0.193 519 E C 2.300 178.893 176.600 -0.011 0.000 0.989 519 E CA 1.739 58.140 56.400 0.001 0.000 0.800 519 E CB -0.062 29.643 29.700 0.008 0.000 0.746 519 E HN 0.530 nan 8.360 nan 0.000 0.452 520 S N 1.225 116.907 115.700 -0.029 0.000 2.368 520 S HA -0.166 4.304 4.470 0.000 0.000 0.225 520 S C 1.930 176.516 174.600 -0.023 0.000 1.030 520 S CA 0.748 58.931 58.200 -0.028 0.000 0.999 520 S CB -0.341 62.834 63.200 -0.041 0.000 0.844 520 S HN 0.177 nan 8.310 nan 0.000 0.459 521 R N 1.376 121.858 120.500 -0.029 0.000 2.081 521 R HA 0.099 4.439 4.340 0.000 0.000 0.235 521 R C 1.674 177.977 176.300 0.004 0.000 1.131 521 R CA 1.081 57.174 56.100 -0.011 0.000 0.960 521 R CB -0.644 29.652 30.300 -0.007 0.000 0.856 521 R HN 0.483 nan 8.270 nan 0.000 0.436 522 S N 0.176 115.881 115.700 0.007 0.000 2.614 522 S HA 0.270 4.740 4.470 0.000 0.000 0.265 522 S C 0.381 174.985 174.600 0.007 0.000 1.303 522 S CA -0.549 57.659 58.200 0.013 0.000 1.000 522 S CB 1.131 64.343 63.200 0.020 0.000 0.935 522 S HN 0.329 nan 8.310 nan 0.000 0.551 523 G N 1.140 109.944 108.800 0.007 0.000 2.380 523 G HA2 0.532 4.492 3.960 0.000 0.000 0.242 523 G HA3 0.532 4.492 3.960 0.000 0.000 0.242 523 G C -0.088 174.814 174.900 0.004 0.000 1.298 523 G CA 0.253 45.356 45.100 0.004 0.000 0.878 523 G HN 1.223 nan 8.290 nan 0.000 0.542 524 A N 0.000 122.821 122.820 0.001 0.000 2.254 524 A HA 0.000 4.320 4.320 0.000 0.000 0.244 524 A CA 0.000 52.038 52.037 0.001 0.000 0.836 524 A CB 0.000 19.000 19.000 0.001 0.000 0.831 524 A HN 0.000 nan 8.150 nan 0.000 0.486