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 1u0a_1_B DATA FIRST_RESID 301 DATA SEQUENCE QTGGSFFEPF NSYNSGTWEK ADGYSNGGVF NcTWRANNVN FTNDGKLKLG DATA SEQUENCE LTSSAYNKFD cAEYRSTNIY GYGLYEVSMK PAKNTGIVSS FFTYTGPAHG DATA SEQUENCE TQWDQIDIQF LGKDTTKVQF NYYTNGVGGH EKVISLGFDA SKGFHTYAFD DATA SEQUENCE WQPGYIKWYV DGVLKHTATA NIPSTPGKIM MNLWNGTGVD DWLGSYNGAN DATA SEQUENCE PLYAEYDWVK YTSN 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 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.925 176.000 -0.125 0.000 1.003 301 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 301 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 302 T N -1.561 112.914 114.554 -0.131 0.000 2.856 302 T HA 0.488 4.838 4.350 -0.000 0.000 0.306 302 T C 0.767 175.321 174.700 -0.243 0.000 1.062 302 T CA 0.223 62.194 62.100 -0.216 0.000 1.083 302 T CB 0.620 69.400 68.868 -0.146 0.000 0.984 302 T HN 0.638 nan 8.240 nan 0.000 0.542 303 G N 0.275 108.764 108.800 -0.519 0.000 2.569 303 G HA2 0.516 4.476 3.960 -0.000 0.000 0.249 303 G HA3 0.516 4.476 3.960 -0.000 0.000 0.249 303 G C 0.434 175.388 174.900 0.090 0.000 1.216 303 G CA -0.497 44.372 45.100 -0.385 0.000 0.845 303 G HN 1.031 nan 8.290 nan 0.000 0.568 304 G N -0.542 108.395 108.800 0.228 0.000 2.535 304 G HA2 0.453 4.412 3.960 -0.000 0.000 0.303 304 G HA3 0.453 4.412 3.960 -0.000 0.000 0.303 304 G C 0.303 175.539 174.900 0.560 0.000 1.237 304 G CA -0.315 44.982 45.100 0.329 0.000 0.986 304 G HN 0.745 nan 8.290 nan 0.000 0.494 305 S N -0.574 115.320 115.700 0.323 0.000 2.558 305 S HA 0.416 4.886 4.470 -0.000 0.000 0.288 305 S C -0.461 174.346 174.600 0.345 0.000 1.318 305 S CA 0.365 58.681 58.200 0.193 0.000 1.056 305 S CB -0.049 63.115 63.200 -0.060 0.000 0.853 305 S HN 0.702 nan 8.310 nan 0.000 0.505 306 F N 0.063 120.119 119.950 0.176 0.000 2.713 306 F HA 0.787 5.314 4.527 -0.000 0.000 0.311 306 F C -1.587 174.345 175.800 0.220 0.000 1.141 306 F CA -1.847 56.252 58.000 0.165 0.000 0.939 306 F CB 1.133 40.217 39.000 0.141 0.000 1.325 306 F HN 0.426 nan 8.300 nan 0.000 0.453 307 F N 1.969 122.017 119.950 0.162 0.000 2.539 307 F HA 0.646 5.173 4.527 -0.000 0.000 0.318 307 F C -1.240 174.712 175.800 0.254 0.000 1.135 307 F CA -0.467 57.567 58.000 0.057 0.000 0.915 307 F CB 1.683 40.652 39.000 -0.052 0.000 1.176 307 F HN 0.733 nan 8.300 nan 0.000 0.440 308 E N 8.462 128.319 120.200 -0.571 0.000 2.182 308 E HA 0.441 4.791 4.350 -0.000 0.000 0.258 308 E C -2.492 173.508 176.600 -1.000 0.000 0.879 308 E CA -2.627 53.481 56.400 -0.487 0.000 0.754 308 E CB 1.715 31.398 29.700 -0.028 0.000 1.162 308 E HN 0.295 nan 8.360 nan 0.000 0.419 309 P HA 0.128 nan 4.420 nan 0.000 0.255 309 P C -0.522 176.784 177.300 0.010 0.000 1.248 309 P CA -0.154 62.758 63.100 -0.313 0.000 0.807 309 P CB -0.093 31.598 31.700 -0.016 0.000 1.150 310 F N -0.245 119.780 119.950 0.125 0.000 3.074 310 F HA -0.190 4.336 4.527 -0.000 0.000 0.287 310 F C 1.138 177.077 175.800 0.231 0.000 0.932 310 F CA 0.093 58.234 58.000 0.235 0.000 0.995 310 F CB -3.212 35.928 39.000 0.234 0.000 0.966 310 F HN 0.040 nan 8.300 nan 0.000 0.721 311 N N 0.019 118.848 118.700 0.215 0.000 2.300 311 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 311 N C 0.934 176.452 175.510 0.012 0.000 1.016 311 N CA 1.319 54.450 53.050 0.134 0.000 0.876 311 N CB 0.261 38.793 38.487 0.076 0.000 0.979 311 N HN 0.600 nan 8.380 nan 0.000 0.432 312 S N -1.653 113.915 115.700 -0.221 0.000 2.611 312 S HA 0.184 4.654 4.470 -0.000 0.000 0.268 312 S C -1.303 172.737 174.600 -0.934 0.000 1.156 312 S CA -0.987 56.825 58.200 -0.647 0.000 0.817 312 S CB 1.167 64.218 63.200 -0.248 0.000 1.122 312 S HN 0.083 nan 8.310 nan 0.000 0.466 313 Y N 2.814 122.450 120.300 -1.107 0.000 2.569 313 Y HA 0.466 5.016 4.550 -0.000 0.000 0.332 313 Y C 0.018 175.897 175.900 -0.035 0.000 1.120 313 Y CA -0.472 57.380 58.100 -0.413 0.000 1.416 313 Y CB 0.235 38.643 38.460 -0.085 0.000 1.210 313 Y HN 0.815 nan 8.280 nan 0.000 0.528 314 N N 3.848 122.548 118.700 -0.000 0.000 2.626 314 N HA 0.063 4.803 4.740 -0.000 0.000 0.242 314 N C 0.209 175.579 175.510 -0.233 0.000 1.005 314 N CA 0.212 53.194 53.050 -0.114 0.000 0.905 314 N CB 0.729 39.288 38.487 0.121 0.000 1.128 314 N HN 0.669 nan 8.380 nan 0.000 0.512 315 S N 0.786 116.106 115.700 -0.633 0.000 2.547 315 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 315 S C 1.711 176.210 174.600 -0.169 0.000 0.980 315 S CA 0.665 58.598 58.200 -0.445 0.000 0.941 315 S CB -0.120 62.823 63.200 -0.428 0.000 0.763 315 S HN 0.473 nan 8.310 nan 0.000 0.532 316 G N 1.733 110.438 108.800 -0.158 0.000 2.464 316 G HA2 0.008 3.968 3.960 -0.000 0.000 0.217 316 G HA3 0.008 3.968 3.960 -0.000 0.000 0.217 316 G C 1.442 176.234 174.900 -0.181 0.000 1.138 316 G CA 1.110 46.129 45.100 -0.134 0.000 0.793 316 G HN 0.706 nan 8.290 nan 0.000 0.539 317 T N -4.885 109.533 114.554 -0.227 0.000 2.959 317 T HA 0.284 4.634 4.350 -0.000 0.000 0.254 317 T C 0.231 174.484 174.700 -0.745 0.000 1.003 317 T CA -0.546 61.252 62.100 -0.504 0.000 0.950 317 T CB 0.265 68.762 68.868 -0.618 0.000 1.090 317 T HN 0.248 nan 8.240 nan 0.000 0.503 318 W N 1.841 123.051 121.300 -0.150 0.000 2.975 318 W HA 0.665 5.324 4.660 -0.000 0.000 0.342 318 W C -0.820 175.664 176.519 -0.059 0.000 1.168 318 W CA -0.906 56.290 57.345 -0.250 0.000 1.141 318 W CB 1.380 30.487 29.460 -0.588 0.000 1.445 318 W HN 0.199 nan 8.180 nan 0.000 0.560 319 E N 0.275 120.575 120.200 0.166 0.000 2.383 319 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 319 E C -1.478 175.246 176.600 0.207 0.000 0.918 319 E CA -1.313 55.231 56.400 0.241 0.000 0.764 319 E CB 2.204 31.977 29.700 0.123 0.000 1.252 319 E HN 0.290 nan 8.360 nan 0.000 0.449 320 K N 1.183 121.714 120.400 0.220 0.000 2.240 320 K HA 0.502 4.822 4.320 -0.000 0.000 0.271 320 K C -0.477 176.167 176.600 0.074 0.000 1.018 320 K CA -0.686 55.694 56.287 0.156 0.000 0.874 320 K CB 1.760 34.295 32.500 0.058 0.000 1.098 320 K HN 0.612 nan 8.250 nan 0.000 0.458 321 A N 2.901 125.707 122.820 -0.022 0.000 2.477 321 A HA 0.101 4.420 4.320 -0.000 0.000 0.246 321 A C -0.418 177.192 177.584 0.043 0.000 1.078 321 A CA 0.308 52.310 52.037 -0.059 0.000 0.770 321 A CB 0.081 18.779 19.000 -0.504 0.000 1.011 321 A HN 0.797 nan 8.150 nan 0.000 0.494 322 D N 0.196 120.685 120.400 0.149 0.000 2.977 322 D HA 0.480 5.120 4.640 -0.000 0.000 0.220 322 D C 0.380 176.811 176.300 0.218 0.000 1.267 322 D CA 0.855 54.942 54.000 0.145 0.000 0.884 322 D CB 1.031 41.902 40.800 0.118 0.000 1.667 322 D HN 1.334 nan 8.370 nan 0.000 0.536 323 G N 1.927 110.814 108.800 0.144 0.000 2.143 323 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.249 323 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.249 323 G C -0.297 174.743 174.900 0.234 0.000 0.981 323 G CA 0.895 46.091 45.100 0.159 0.000 0.665 323 G HN 0.911 nan 8.290 nan 0.000 0.528 324 Y N -1.665 118.694 120.300 0.098 0.000 2.625 324 Y HA 0.835 5.385 4.550 -0.000 0.000 0.338 324 Y C -0.338 175.557 175.900 -0.009 0.000 1.123 324 Y CA -1.263 56.869 58.100 0.053 0.000 1.046 324 Y CB 0.887 39.389 38.460 0.069 0.000 1.299 324 Y HN 0.555 nan 8.280 nan 0.000 0.464 325 S N 0.683 116.349 115.700 -0.057 0.000 2.537 325 S HA 0.352 4.822 4.470 -0.000 0.000 0.301 325 S C 0.065 174.612 174.600 -0.088 0.000 1.092 325 S CA -0.676 57.329 58.200 -0.324 0.000 1.048 325 S CB 0.813 63.885 63.200 -0.213 0.000 1.053 325 S HN 0.762 nan 8.310 nan 0.000 0.501 326 N N 2.497 121.015 118.700 -0.302 0.000 2.364 326 N HA 0.127 4.866 4.740 -0.000 0.000 0.183 326 N C 1.158 176.601 175.510 -0.112 0.000 1.022 326 N CA 1.133 54.046 53.050 -0.228 0.000 0.883 326 N CB -0.846 37.085 38.487 -0.927 0.000 0.965 326 N HN 0.973 nan 8.380 nan 0.000 0.438 327 G N -1.165 107.595 108.800 -0.065 0.000 2.697 327 G HA2 0.057 4.017 3.960 -0.000 0.000 0.240 327 G HA3 0.057 4.017 3.960 -0.000 0.000 0.240 327 G C 0.659 175.610 174.900 0.086 0.000 1.346 327 G CA -0.026 45.080 45.100 0.010 0.000 0.887 327 G HN 0.866 nan 8.290 nan 0.000 0.569 328 G N -2.107 106.729 108.800 0.059 0.000 2.596 328 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.304 328 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.304 328 G C 1.940 176.878 174.900 0.063 0.000 1.189 328 G CA 2.780 47.919 45.100 0.066 0.000 0.986 328 G HN 2.556 nan 8.290 nan 0.000 0.548 329 V N -2.006 117.930 119.914 0.037 0.000 3.141 329 V HA 0.418 4.537 4.120 -0.000 0.000 0.265 329 V C 1.409 177.439 176.094 -0.106 0.000 1.126 329 V CA 1.698 63.980 62.300 -0.030 0.000 1.141 329 V CB -0.721 31.078 31.823 -0.041 0.000 0.743 329 V HN 0.603 nan 8.190 nan 0.000 0.492 330 F N 2.679 122.528 119.950 -0.169 0.000 2.439 330 F HA 0.430 4.957 4.527 -0.000 0.000 0.356 330 F C 0.935 176.636 175.800 -0.164 0.000 1.161 330 F CA -0.488 57.359 58.000 -0.255 0.000 1.151 330 F CB -0.091 38.604 39.000 -0.509 0.000 1.222 330 F HN 0.049 nan 8.300 nan 0.000 0.558 331 N N 3.897 122.629 118.700 0.052 0.000 2.994 331 N HA 0.252 4.992 4.740 -0.000 0.000 0.306 331 N C -1.320 174.203 175.510 0.023 0.000 1.348 331 N CA -0.149 52.919 53.050 0.031 0.000 1.109 331 N CB -0.055 38.462 38.487 0.049 0.000 1.415 331 N HN 0.560 nan 8.380 nan 0.000 0.529 332 c N -2.264 116.285 118.600 -0.084 0.000 3.307 332 c HA 0.608 5.178 4.570 -0.000 0.000 0.333 332 c C -0.321 173.561 174.090 -0.348 0.000 1.291 332 c CA -1.021 55.234 56.329 -0.124 0.000 1.273 332 c CB 0.967 43.410 42.510 -0.111 0.000 1.580 332 c HN 0.226 nan 8.230 nan 0.000 0.481 333 T N 1.721 116.110 114.554 -0.275 0.000 2.767 333 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 333 T C -0.377 174.136 174.700 -0.311 0.000 0.973 333 T CA 0.171 62.070 62.100 -0.335 0.000 0.996 333 T CB 0.360 69.141 68.868 -0.145 0.000 0.927 333 T HN 0.677 nan 8.240 nan 0.000 0.456 334 W N 3.416 124.571 121.300 -0.243 0.000 2.210 334 W HA 0.353 5.013 4.660 -0.000 0.000 0.330 334 W C 0.815 177.242 176.519 -0.153 0.000 1.334 334 W CA -0.924 56.280 57.345 -0.235 0.000 1.227 334 W CB 0.469 29.668 29.460 -0.435 0.000 1.178 334 W HN 0.132 nan 8.180 nan 0.000 0.560 335 R N 2.361 122.967 120.500 0.176 0.000 2.575 335 R HA 0.373 4.713 4.340 -0.000 0.000 0.293 335 R C 0.645 176.993 176.300 0.079 0.000 0.983 335 R CA -0.633 55.525 56.100 0.098 0.000 0.887 335 R CB 1.350 31.689 30.300 0.065 0.000 1.184 335 R HN 0.666 nan 8.270 nan 0.000 0.445 336 A N 2.325 125.178 122.820 0.055 0.000 1.978 336 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 336 A C 1.707 179.289 177.584 -0.003 0.000 1.170 336 A CA 2.087 54.133 52.037 0.015 0.000 0.636 336 A CB -0.356 18.652 19.000 0.013 0.000 0.810 336 A HN 0.737 nan 8.150 nan 0.000 0.448 337 N N 0.075 118.787 118.700 0.021 0.000 2.453 337 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 337 N C 0.738 176.262 175.510 0.023 0.000 1.041 337 N CA 1.270 54.334 53.050 0.022 0.000 0.900 337 N CB -0.313 38.194 38.487 0.034 0.000 0.961 337 N HN 0.459 nan 8.380 nan 0.000 0.443 338 N N -1.082 117.635 118.700 0.028 0.000 2.280 338 N HA 0.106 4.846 4.740 -0.000 0.000 0.192 338 N C -1.065 174.433 175.510 -0.019 0.000 1.109 338 N CA 0.098 53.170 53.050 0.038 0.000 0.855 338 N CB 0.786 39.317 38.487 0.074 0.000 0.974 338 N HN -0.048 nan 8.380 nan 0.000 0.482 339 V N 1.692 121.552 119.914 -0.091 0.000 2.311 339 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 339 V C -0.304 175.587 176.094 -0.338 0.000 1.022 339 V CA -0.728 61.413 62.300 -0.266 0.000 0.830 339 V CB 0.675 32.327 31.823 -0.285 0.000 1.012 339 V HN 0.155 nan 8.190 nan 0.000 0.452 340 N N 3.219 121.648 118.700 -0.451 0.000 2.577 340 N HA 0.659 5.399 4.740 -0.000 0.000 0.285 340 N C -1.420 173.664 175.510 -0.710 0.000 1.309 340 N CA -0.446 52.395 53.050 -0.348 0.000 0.798 340 N CB 2.607 41.022 38.487 -0.119 0.000 1.463 340 N HN 0.348 nan 8.380 nan 0.000 0.518 341 F N 0.176 120.082 119.950 -0.074 0.000 2.536 341 F HA 0.257 4.784 4.527 -0.000 0.000 0.322 341 F C 1.040 176.828 175.800 -0.019 0.000 1.144 341 F CA -0.809 57.166 58.000 -0.042 0.000 0.924 341 F CB 1.439 40.443 39.000 0.006 0.000 1.181 341 F HN 0.300 nan 8.300 nan 0.000 0.438 342 T N -1.748 112.865 114.554 0.099 0.000 2.766 342 T HA 0.154 4.504 4.350 -0.000 0.000 0.295 342 T C 0.928 175.681 174.700 0.088 0.000 1.024 342 T CA -0.530 61.604 62.100 0.056 0.000 1.018 342 T CB 0.580 69.457 68.868 0.015 0.000 1.002 342 T HN 0.681 nan 8.240 nan 0.000 0.532 343 N N -0.038 118.694 118.700 0.055 0.000 2.520 343 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 343 N C 0.632 176.175 175.510 0.054 0.000 1.068 343 N CA 0.345 53.428 53.050 0.054 0.000 0.911 343 N CB 0.053 38.562 38.487 0.036 0.000 0.961 343 N HN 0.595 nan 8.380 nan 0.000 0.446 344 D N 0.038 120.469 120.400 0.051 0.000 2.615 344 D HA 0.116 4.756 4.640 -0.000 0.000 0.236 344 D C 0.511 176.846 176.300 0.059 0.000 1.233 344 D CA -0.244 53.781 54.000 0.042 0.000 0.829 344 D CB -0.130 40.681 40.800 0.019 0.000 1.024 344 D HN 0.266 nan 8.370 nan 0.000 0.490 345 G N 2.134 110.998 108.800 0.105 0.000 2.295 345 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 345 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 345 G C 0.001 175.015 174.900 0.189 0.000 1.055 345 G CA 0.178 45.375 45.100 0.162 0.000 0.922 345 G HN 0.145 nan 8.290 nan 0.000 0.503 346 K N -0.456 120.035 120.400 0.152 0.000 2.324 346 K HA 0.558 4.878 4.320 -0.000 0.000 0.253 346 K C -0.036 176.575 176.600 0.017 0.000 0.932 346 K CA -1.354 55.000 56.287 0.111 0.000 0.799 346 K CB 2.354 34.894 32.500 0.065 0.000 1.154 346 K HN 0.271 nan 8.250 nan 0.000 0.425 347 L N 2.173 123.288 121.223 -0.181 0.000 2.410 347 L HA 0.190 4.529 4.340 -0.000 0.000 0.273 347 L C -0.167 176.489 176.870 -0.357 0.000 1.144 347 L CA 0.690 55.140 54.840 -0.651 0.000 0.863 347 L CB 0.243 41.533 42.059 -1.283 0.000 1.140 347 L HN 0.546 nan 8.230 nan 0.000 0.463 348 K N 6.103 126.254 120.400 -0.414 0.000 2.559 348 K HA 0.448 4.768 4.320 -0.000 0.000 0.249 348 K C -1.543 174.976 176.600 -0.134 0.000 0.958 348 K CA -0.499 55.678 56.287 -0.183 0.000 0.901 348 K CB 0.685 33.068 32.500 -0.195 0.000 1.124 348 K HN 0.684 nan 8.250 nan 0.000 0.437 349 L N 3.231 124.461 121.223 0.012 0.000 2.292 349 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 349 L C 0.630 177.609 176.870 0.182 0.000 1.065 349 L CA -0.745 54.130 54.840 0.057 0.000 0.806 349 L CB 1.564 43.695 42.059 0.119 0.000 1.175 349 L HN 0.733 nan 8.230 nan 0.000 0.431 350 G N 3.087 111.975 108.800 0.147 0.000 2.452 350 G HA2 0.580 4.540 3.960 -0.000 0.000 0.324 350 G HA3 0.580 4.540 3.960 -0.000 0.000 0.324 350 G C -1.595 173.293 174.900 -0.021 0.000 1.214 350 G CA -0.451 44.680 45.100 0.052 0.000 0.947 350 G HN 0.375 nan 8.290 nan 0.000 0.478 351 L N 2.431 123.564 121.223 -0.149 0.000 2.316 351 L HA 0.737 5.077 4.340 -0.000 0.000 0.280 351 L C 0.398 177.223 176.870 -0.074 0.000 1.006 351 L CA -0.374 54.417 54.840 -0.082 0.000 0.836 351 L CB 1.175 43.153 42.059 -0.136 0.000 1.221 351 L HN 0.733 nan 8.230 nan 0.000 0.418 352 T N 0.642 115.218 114.554 0.036 0.000 2.888 352 T HA 0.750 5.100 4.350 -0.000 0.000 0.288 352 T C -0.507 174.297 174.700 0.172 0.000 1.063 352 T CA -0.795 61.347 62.100 0.070 0.000 1.010 352 T CB 1.616 70.505 68.868 0.035 0.000 1.214 352 T HN 0.537 nan 8.240 nan 0.000 0.533 353 S N -0.348 115.416 115.700 0.107 0.000 2.561 353 S HA 0.509 4.979 4.470 -0.000 0.000 0.303 353 S C 0.821 175.385 174.600 -0.060 0.000 1.110 353 S CA -0.213 57.981 58.200 -0.011 0.000 1.034 353 S CB 1.221 64.394 63.200 -0.045 0.000 1.010 353 S HN 0.949 nan 8.310 nan 0.000 0.482 354 S N 3.137 118.772 115.700 -0.109 0.000 2.517 354 S HA 0.673 5.143 4.470 -0.000 0.000 0.214 354 S C 0.600 175.155 174.600 -0.075 0.000 0.991 354 S CA 0.202 58.361 58.200 -0.069 0.000 0.906 354 S CB 0.071 63.235 63.200 -0.059 0.000 0.789 354 S HN 1.302 nan 8.310 nan 0.000 0.513 355 A N 0.315 123.059 122.820 -0.128 0.000 2.515 355 A HA 0.515 4.835 4.320 -0.000 0.000 0.292 355 A C -1.593 175.916 177.584 -0.124 0.000 1.065 355 A CA -0.960 51.029 52.037 -0.081 0.000 0.641 355 A CB -0.376 18.588 19.000 -0.059 0.000 1.306 355 A HN 0.309 nan 8.150 nan 0.000 0.441 356 Y N 2.118 122.327 120.300 -0.152 0.000 2.745 356 Y HA 0.182 4.732 4.550 -0.000 0.000 0.335 356 Y C 0.993 176.764 175.900 -0.215 0.000 1.212 356 Y CA 1.180 59.189 58.100 -0.151 0.000 1.535 356 Y CB -0.215 38.195 38.460 -0.084 0.000 1.220 356 Y HN 0.713 nan 8.280 nan 0.000 0.531 357 N N 2.886 121.098 118.700 -0.813 0.000 2.693 357 N HA -0.272 4.467 4.740 -0.000 0.000 0.249 357 N C -1.171 173.897 175.510 -0.737 0.000 1.119 357 N CA 1.282 53.868 53.050 -0.773 0.000 0.717 357 N CB -0.785 37.275 38.487 -0.712 0.000 1.071 357 N HN 0.657 nan 8.380 nan 0.000 0.555 358 K N -0.080 119.768 120.400 -0.920 0.000 2.323 358 K HA 0.489 4.808 4.320 -0.000 0.000 0.259 358 K C -0.614 175.480 176.600 -0.843 0.000 0.947 358 K CA -0.338 55.580 56.287 -0.616 0.000 0.819 358 K CB 1.024 33.349 32.500 -0.292 0.000 1.109 358 K HN -0.062 nan 8.250 nan 0.000 0.429 359 F N 0.973 120.898 119.950 -0.041 0.000 2.532 359 F HA 0.314 4.841 4.527 -0.000 0.000 0.321 359 F C 0.049 175.805 175.800 -0.073 0.000 1.089 359 F CA -0.971 57.005 58.000 -0.040 0.000 0.926 359 F CB 1.804 40.788 39.000 -0.027 0.000 1.168 359 F HN 0.310 nan 8.300 nan 0.000 0.459 360 D N 1.893 122.364 120.400 0.118 0.000 2.217 360 D HA 0.537 5.177 4.640 -0.000 0.000 0.243 360 D C -0.579 175.753 176.300 0.054 0.000 1.054 360 D CA -0.062 53.964 54.000 0.042 0.000 0.838 360 D CB 1.659 42.481 40.800 0.036 0.000 1.162 360 D HN 0.659 nan 8.370 nan 0.000 0.472 361 c N 0.283 118.902 118.600 0.032 0.000 3.157 361 c HA 1.010 5.580 4.570 -0.000 0.000 0.368 361 c C -0.586 173.718 174.090 0.357 0.000 1.623 361 c CA -0.892 55.515 56.329 0.131 0.000 1.530 361 c CB 0.821 43.360 42.510 0.048 0.000 2.152 361 c HN 0.612 nan 8.230 nan 0.000 0.456 362 A N 0.259 123.409 122.820 0.549 0.000 2.455 362 A HA 0.827 5.146 4.320 -0.000 0.000 0.300 362 A C -1.116 176.619 177.584 0.251 0.000 1.040 362 A CA -0.055 52.217 52.037 0.391 0.000 0.697 362 A CB 1.287 20.388 19.000 0.168 0.000 1.265 362 A HN 1.026 nan 8.150 nan 0.000 0.407 363 E N 1.287 121.415 120.200 -0.119 0.000 2.278 363 E HA 0.484 4.834 4.350 -0.000 0.000 0.272 363 E C -2.305 174.217 176.600 -0.130 0.000 0.890 363 E CA -0.450 55.726 56.400 -0.373 0.000 0.770 363 E CB 1.624 30.603 29.700 -1.201 0.000 1.212 363 E HN 0.605 nan 8.360 nan 0.000 0.415 364 Y N 4.591 124.765 120.300 -0.210 0.000 2.341 364 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 364 Y C -0.908 175.007 175.900 0.026 0.000 0.965 364 Y CA -0.823 57.214 58.100 -0.106 0.000 1.108 364 Y CB 0.898 39.213 38.460 -0.241 0.000 1.180 364 Y HN 0.479 nan 8.280 nan 0.000 0.458 365 R N 2.785 123.296 120.500 0.018 0.000 2.686 365 R HA 0.622 4.962 4.340 -0.000 0.000 0.286 365 R C -0.552 175.839 176.300 0.151 0.000 0.969 365 R CA -1.002 55.149 56.100 0.085 0.000 0.898 365 R CB 1.486 31.775 30.300 -0.017 0.000 1.183 365 R HN 0.665 nan 8.270 nan 0.000 0.456 366 S N 0.208 115.936 115.700 0.046 0.000 2.572 366 S HA -0.020 4.450 4.470 -0.000 0.000 0.279 366 S C 1.251 175.736 174.600 -0.192 0.000 1.341 366 S CA 0.030 58.009 58.200 -0.368 0.000 1.043 366 S CB 1.215 64.166 63.200 -0.414 0.000 0.887 366 S HN 0.744 nan 8.310 nan 0.000 0.516 367 T N -0.303 114.091 114.554 -0.267 0.000 2.942 367 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 367 T C 0.826 175.424 174.700 -0.170 0.000 1.062 367 T CA 0.408 62.405 62.100 -0.171 0.000 1.139 367 T CB -0.489 68.278 68.868 -0.168 0.000 0.883 367 T HN 0.567 nan 8.240 nan 0.000 0.468 368 N N 1.362 119.927 118.700 -0.226 0.000 2.447 368 N HA 0.480 5.220 4.740 -0.000 0.000 0.271 368 N C -0.321 175.007 175.510 -0.303 0.000 1.226 368 N CA -1.075 51.788 53.050 -0.311 0.000 0.980 368 N CB 1.076 39.263 38.487 -0.501 0.000 1.206 368 N HN 0.539 nan 8.380 nan 0.000 0.558 369 I N -1.703 118.624 120.570 -0.404 0.000 2.707 369 I HA 0.520 4.690 4.170 -0.000 0.000 0.309 369 I C -1.176 174.608 176.117 -0.554 0.000 1.001 369 I CA -0.775 60.381 61.300 -0.241 0.000 1.129 369 I CB 1.398 39.346 38.000 -0.087 0.000 1.308 369 I HN 0.320 nan 8.210 nan 0.000 0.466 370 Y N 1.650 121.944 120.300 -0.010 0.000 2.512 370 Y HA 0.736 5.286 4.550 -0.000 0.000 0.348 370 Y C 0.577 176.545 175.900 0.114 0.000 0.990 370 Y CA -0.505 57.557 58.100 -0.064 0.000 1.033 370 Y CB 2.316 40.653 38.460 -0.205 0.000 1.259 370 Y HN 0.840 nan 8.280 nan 0.000 0.461 371 G N 0.120 109.004 108.800 0.141 0.000 3.039 371 G HA2 0.304 4.263 3.960 -0.000 0.000 0.159 371 G HA3 0.304 4.263 3.960 -0.000 0.000 0.159 371 G C -1.259 173.505 174.900 -0.227 0.000 1.284 371 G CA -0.856 44.128 45.100 -0.193 0.000 0.996 371 G HN 0.547 nan 8.290 nan 0.000 0.592 372 Y N 0.332 120.337 120.300 -0.491 0.000 2.805 372 Y HA 0.326 4.875 4.550 -0.000 0.000 0.337 372 Y C 1.245 177.211 175.900 0.111 0.000 1.252 372 Y CA 1.404 59.252 58.100 -0.420 0.000 1.515 372 Y CB 0.463 38.641 38.460 -0.471 0.000 1.305 372 Y HN 0.875 nan 8.280 nan 0.000 0.600 373 G N 1.287 110.337 108.800 0.417 0.000 2.356 373 G HA2 0.234 4.193 3.960 -0.000 0.000 0.288 373 G HA3 0.234 4.193 3.960 -0.000 0.000 0.288 373 G C -2.490 172.614 174.900 0.341 0.000 1.302 373 G CA -1.299 43.947 45.100 0.243 0.000 0.887 373 G HN 0.533 nan 8.290 nan 0.000 0.521 374 L N 0.576 121.822 121.223 0.039 0.000 2.264 374 L HA 0.793 5.133 4.340 -0.000 0.000 0.289 374 L C -1.135 175.759 176.870 0.040 0.000 1.044 374 L CA -0.968 53.941 54.840 0.115 0.000 0.807 374 L CB 0.393 42.447 42.059 -0.009 0.000 1.192 374 L HN 0.498 nan 8.230 nan 0.000 0.425 375 Y N 3.741 124.078 120.300 0.061 0.000 2.335 375 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 375 Y C -0.060 175.802 175.900 -0.063 0.000 0.977 375 Y CA -0.596 57.512 58.100 0.013 0.000 1.114 375 Y CB 1.468 39.758 38.460 -0.284 0.000 1.182 375 Y HN 0.553 nan 8.280 nan 0.000 0.463 376 E N 2.300 122.591 120.200 0.153 0.000 2.266 376 E HA 0.660 5.009 4.350 -0.000 0.000 0.268 376 E C -1.592 174.941 176.600 -0.110 0.000 0.879 376 E CA -1.098 55.361 56.400 0.099 0.000 0.762 376 E CB 3.346 33.240 29.700 0.324 0.000 1.199 376 E HN 0.324 nan 8.360 nan 0.000 0.422 377 V N 1.540 121.235 119.914 -0.366 0.000 2.808 377 V HA 0.440 4.560 4.120 -0.000 0.000 0.308 377 V C -1.379 174.404 176.094 -0.518 0.000 1.099 377 V CA -0.400 61.578 62.300 -0.538 0.000 0.920 377 V CB 2.194 33.553 31.823 -0.773 0.000 1.014 377 V HN 0.648 nan 8.190 nan 0.000 0.425 378 S N 8.278 123.440 115.700 -0.897 0.000 2.422 378 S HA 0.845 5.314 4.470 -0.000 0.000 0.308 378 S C -0.521 174.053 174.600 -0.043 0.000 1.097 378 S CA -0.522 57.346 58.200 -0.554 0.000 1.099 378 S CB 0.320 62.934 63.200 -0.977 0.000 0.976 378 S HN 0.971 nan 8.310 nan 0.000 0.471 379 M N 2.934 122.629 119.600 0.159 0.000 2.721 379 M HA 0.600 5.080 4.480 -0.000 0.000 0.271 379 M C -1.670 174.451 176.300 -0.299 0.000 1.259 379 M CA -1.035 54.240 55.300 -0.041 0.000 0.835 379 M CB 1.959 34.368 32.600 -0.320 0.000 1.689 379 M HN 0.428 nan 8.290 nan 0.000 0.470 380 K N 2.118 122.093 120.400 -0.708 0.000 2.705 380 K HA 0.533 4.853 4.320 -0.000 0.000 0.238 380 K C -2.950 173.268 176.600 -0.637 0.000 0.996 380 K CA -1.382 54.440 56.287 -0.775 0.000 1.007 380 K CB 1.968 33.714 32.500 -1.256 0.000 1.206 380 K HN 0.452 nan 8.250 nan 0.000 0.488 381 P HA 0.103 nan 4.420 nan 0.000 0.274 381 P C -0.620 176.498 177.300 -0.304 0.000 1.246 381 P CA -0.398 62.409 63.100 -0.488 0.000 0.795 381 P CB 1.024 32.350 31.700 -0.623 0.000 1.006 382 A N 1.733 124.431 122.820 -0.202 0.000 2.371 382 A HA 0.283 4.603 4.320 -0.000 0.000 0.257 382 A C 0.299 177.796 177.584 -0.145 0.000 1.089 382 A CA -0.245 51.703 52.037 -0.147 0.000 0.794 382 A CB -0.108 18.818 19.000 -0.123 0.000 1.029 382 A HN 0.554 nan 8.150 nan 0.000 0.488 383 K N 1.421 121.751 120.400 -0.117 0.000 2.307 383 K HA 0.509 4.828 4.320 -0.000 0.000 0.263 383 K C -1.143 175.398 176.600 -0.098 0.000 0.973 383 K CA -0.303 55.920 56.287 -0.106 0.000 0.846 383 K CB 0.528 32.977 32.500 -0.084 0.000 1.100 383 K HN 0.857 nan 8.250 nan 0.000 0.438 384 N N 1.170 119.803 118.700 -0.111 0.000 3.997 384 N HA -0.025 4.715 4.740 -0.000 0.000 0.209 384 N C -1.767 173.675 175.510 -0.112 0.000 1.108 384 N CA -0.416 52.579 53.050 -0.092 0.000 1.020 384 N CB 1.683 40.135 38.487 -0.058 0.000 1.628 384 N HN 0.441 nan 8.380 nan 0.000 0.588 385 T N 1.151 115.649 114.554 -0.093 0.000 2.946 385 T HA 0.410 4.760 4.350 -0.000 0.000 0.311 385 T C 1.330 175.984 174.700 -0.077 0.000 1.063 385 T CA 2.026 64.062 62.100 -0.106 0.000 1.139 385 T CB -0.258 68.555 68.868 -0.091 0.000 0.994 385 T HN 1.104 nan 8.240 nan 0.000 0.547 386 G N 3.258 111.957 108.800 -0.167 0.000 2.157 386 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 386 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 386 G C 0.181 174.839 174.900 -0.404 0.000 0.979 386 G CA 0.380 45.364 45.100 -0.193 0.000 0.650 386 G HN 1.252 nan 8.290 nan 0.000 0.529 387 I N -2.903 117.381 120.570 -0.478 0.000 3.108 387 I HA 0.925 5.095 4.170 -0.000 0.000 0.312 387 I C -0.391 175.273 176.117 -0.755 0.000 1.095 387 I CA -1.699 59.207 61.300 -0.656 0.000 1.000 387 I CB 2.436 40.135 38.000 -0.503 0.000 1.229 387 I HN -0.040 nan 8.210 nan 0.000 0.454 388 V N 1.802 121.143 119.914 -0.955 0.000 2.841 388 V HA 0.530 4.649 4.120 -0.000 0.000 0.310 388 V C -0.408 175.431 176.094 -0.424 0.000 1.090 388 V CA -0.350 61.485 62.300 -0.775 0.000 0.930 388 V CB 2.072 33.241 31.823 -1.090 0.000 1.014 388 V HN 0.891 nan 8.190 nan 0.000 0.425 389 S N 2.420 118.065 115.700 -0.092 0.000 2.500 389 S HA 0.874 5.344 4.470 -0.000 0.000 0.301 389 S C -0.324 174.494 174.600 0.364 0.000 1.092 389 S CA -0.616 57.670 58.200 0.143 0.000 1.030 389 S CB 1.848 65.085 63.200 0.061 0.000 1.031 389 S HN 1.064 nan 8.310 nan 0.000 0.483 390 S N 1.583 117.607 115.700 0.539 0.000 2.651 390 S HA 0.872 5.341 4.470 -0.000 0.000 0.279 390 S C -1.500 173.621 174.600 0.869 0.000 1.148 390 S CA -0.848 57.746 58.200 0.657 0.000 0.837 390 S CB 1.594 65.161 63.200 0.611 0.000 1.138 390 S HN 0.656 nan 8.310 nan 0.000 0.478 391 F N 1.963 122.352 119.950 0.731 0.000 2.630 391 F HA 0.739 5.266 4.527 -0.000 0.000 0.325 391 F C -1.891 174.394 175.800 0.809 0.000 1.184 391 F CA -0.872 57.538 58.000 0.683 0.000 1.011 391 F CB 1.310 40.679 39.000 0.614 0.000 1.268 391 F HN 0.890 nan 8.300 nan 0.000 0.480 392 F N 1.732 121.575 119.950 -0.178 0.000 2.741 392 F HA 0.731 5.257 4.527 -0.000 0.000 0.311 392 F C -1.310 174.446 175.800 -0.073 0.000 1.149 392 F CA -0.904 57.110 58.000 0.022 0.000 0.930 392 F CB 0.801 39.920 39.000 0.200 0.000 1.312 392 F HN 0.444 nan 8.300 nan 0.000 0.450 393 T N -0.341 114.267 114.554 0.090 0.000 2.902 393 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 393 T C -1.591 173.236 174.700 0.211 0.000 1.009 393 T CA -0.580 61.512 62.100 -0.013 0.000 1.051 393 T CB 1.823 70.608 68.868 -0.138 0.000 0.999 393 T HN 1.002 nan 8.240 nan 0.000 0.474 394 Y N 0.324 120.636 120.300 0.021 0.000 2.480 394 Y HA 0.547 5.097 4.550 -0.000 0.000 0.329 394 Y C -0.792 175.039 175.900 -0.115 0.000 1.127 394 Y CA -0.463 57.685 58.100 0.079 0.000 1.037 394 Y CB 2.250 40.861 38.460 0.252 0.000 1.320 394 Y HN 1.080 nan 8.280 nan 0.000 0.446 395 T N 3.235 117.147 114.554 -1.069 0.000 2.868 395 T HA 0.854 5.204 4.350 -0.000 0.000 0.306 395 T C -0.843 173.084 174.700 -1.288 0.000 1.224 395 T CA 0.133 61.539 62.100 -1.155 0.000 1.012 395 T CB 1.513 70.121 68.868 -0.433 0.000 1.221 395 T HN 1.355 nan 8.240 nan 0.000 0.499 396 G N 2.311 110.605 108.800 -0.842 0.000 2.427 396 G HA2 0.472 4.432 3.960 -0.000 0.000 0.306 396 G HA3 0.472 4.432 3.960 -0.000 0.000 0.306 396 G C -2.527 172.342 174.900 -0.051 0.000 1.280 396 G CA -0.530 44.354 45.100 -0.361 0.000 0.837 396 G HN 0.454 nan 8.290 nan 0.000 0.482 397 P HA -0.098 nan 4.420 nan 0.000 0.216 397 P C 2.069 179.415 177.300 0.077 0.000 1.154 397 P CA 2.690 65.816 63.100 0.042 0.000 0.865 397 P CB 0.082 31.795 31.700 0.022 0.000 0.789 398 A N -1.301 121.595 122.820 0.127 0.000 2.125 398 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 398 A C 1.750 179.408 177.584 0.123 0.000 1.156 398 A CA 1.245 53.349 52.037 0.112 0.000 0.671 398 A CB -1.437 17.622 19.000 0.099 0.000 0.794 398 A HN 0.373 nan 8.150 nan 0.000 0.459 399 H N -1.785 117.285 119.070 0.001 0.000 2.551 399 H HA 0.262 4.817 4.556 -0.000 0.000 0.271 399 H C 1.504 176.822 175.328 -0.016 0.000 0.984 399 H CA 0.189 56.234 56.048 -0.006 0.000 1.164 399 H CB 0.396 30.157 29.762 -0.002 0.000 1.437 399 H HN 0.633 nan 8.280 nan 0.000 0.550 400 G N 2.234 111.099 108.800 0.109 0.000 2.136 400 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.242 400 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.242 400 G C 0.502 175.430 174.900 0.047 0.000 0.989 400 G CA 0.603 45.736 45.100 0.055 0.000 0.682 400 G HN 0.578 nan 8.290 nan 0.000 0.522 401 T N -3.075 111.507 114.554 0.046 0.000 2.831 401 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 401 T C 0.272 174.986 174.700 0.023 0.000 1.070 401 T CA 0.176 62.290 62.100 0.024 0.000 1.010 401 T CB 1.684 70.554 68.868 0.003 0.000 1.264 401 T HN 0.989 nan 8.240 nan 0.000 0.532 402 Q N 0.066 119.889 119.800 0.038 0.000 2.492 402 Q HA 0.152 4.492 4.340 -0.000 0.000 0.238 402 Q C -0.944 175.111 176.000 0.092 0.000 1.045 402 Q CA -0.829 55.022 55.803 0.079 0.000 0.934 402 Q CB 0.417 29.204 28.738 0.081 0.000 1.276 402 Q HN 0.731 nan 8.270 nan 0.000 0.521 403 W N 3.042 124.290 121.300 -0.087 0.000 2.433 403 W HA 0.311 4.970 4.660 -0.000 0.000 0.331 403 W C -1.645 174.810 176.519 -0.106 0.000 1.110 403 W CA -0.865 56.377 57.345 -0.171 0.000 1.450 403 W CB -0.022 29.386 29.460 -0.088 0.000 1.348 403 W HN 0.647 nan 8.180 nan 0.000 0.415 404 D N 3.972 124.439 120.400 0.111 0.000 2.375 404 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 404 D C -0.781 175.517 176.300 -0.004 0.000 1.061 404 D CA -0.192 53.823 54.000 0.025 0.000 0.834 404 D CB 1.863 42.675 40.800 0.019 0.000 1.247 404 D HN 0.407 nan 8.370 nan 0.000 0.489 405 Q N 1.853 121.667 119.800 0.024 0.000 2.426 405 Q HA 0.503 4.843 4.340 -0.000 0.000 0.278 405 Q C -1.953 174.045 176.000 -0.004 0.000 1.007 405 Q CA -0.640 55.224 55.803 0.102 0.000 0.850 405 Q CB 1.656 30.660 28.738 0.444 0.000 1.427 405 Q HN 0.478 nan 8.270 nan 0.000 0.391 406 I N 3.635 124.119 120.570 -0.143 0.000 2.466 406 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 406 I C -1.263 174.823 176.117 -0.052 0.000 1.026 406 I CA -0.690 60.427 61.300 -0.305 0.000 1.078 406 I CB 1.896 39.249 38.000 -1.078 0.000 1.249 406 I HN 0.626 nan 8.210 nan 0.000 0.429 407 D N 7.256 127.790 120.400 0.223 0.000 2.819 407 D HA 0.500 5.140 4.640 -0.000 0.000 0.232 407 D C -0.913 175.707 176.300 0.534 0.000 1.160 407 D CA -0.424 53.824 54.000 0.414 0.000 0.858 407 D CB 2.652 43.638 40.800 0.309 0.000 1.610 407 D HN 0.284 nan 8.370 nan 0.000 0.481 408 I N 0.922 121.868 120.570 0.626 0.000 2.355 408 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 408 I C -0.240 176.032 176.117 0.259 0.000 0.999 408 I CA -0.517 61.094 61.300 0.519 0.000 1.163 408 I CB 1.485 39.894 38.000 0.681 0.000 1.316 408 I HN 0.112 nan 8.210 nan 0.000 0.454 409 Q N 5.660 125.458 119.800 -0.003 0.000 2.340 409 Q HA 0.517 4.857 4.340 -0.000 0.000 0.268 409 Q C -1.495 174.285 176.000 -0.367 0.000 1.031 409 Q CA -0.706 55.073 55.803 -0.040 0.000 0.804 409 Q CB 2.974 31.766 28.738 0.090 0.000 1.286 409 Q HN 0.436 nan 8.270 nan 0.000 0.448 410 F N 2.622 122.529 119.950 -0.072 0.000 2.361 410 F HA 0.328 4.855 4.527 -0.000 0.000 0.364 410 F C -0.113 175.540 175.800 -0.245 0.000 1.117 410 F CA -0.703 57.197 58.000 -0.167 0.000 1.071 410 F CB 0.682 39.580 39.000 -0.171 0.000 1.188 410 F HN 0.227 nan 8.300 nan 0.000 0.464 411 L N 3.640 124.758 121.223 -0.175 0.000 2.369 411 L HA 0.233 4.572 4.340 -0.000 0.000 0.279 411 L C 1.545 178.265 176.870 -0.250 0.000 1.108 411 L CA -0.190 54.448 54.840 -0.337 0.000 0.852 411 L CB 0.675 42.479 42.059 -0.426 0.000 1.169 411 L HN 0.908 nan 8.230 nan 0.000 0.452 412 G N 3.353 111.982 108.800 -0.284 0.000 2.479 412 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 412 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 412 G C 1.502 176.292 174.900 -0.183 0.000 1.115 412 G CA 0.711 45.683 45.100 -0.213 0.000 0.757 412 G HN 0.865 nan 8.290 nan 0.000 0.560 413 K N -0.611 119.659 120.400 -0.217 0.000 2.283 413 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 413 K C 0.079 176.595 176.600 -0.140 0.000 1.048 413 K CA 1.292 57.474 56.287 -0.174 0.000 0.948 413 K CB 0.280 32.663 32.500 -0.196 0.000 0.742 413 K HN 0.157 nan 8.250 nan 0.000 0.458 414 D N 0.743 121.058 120.400 -0.142 0.000 2.351 414 D HA 0.013 4.653 4.640 -0.000 0.000 0.235 414 D C -0.228 176.013 176.300 -0.099 0.000 1.331 414 D CA -0.368 53.565 54.000 -0.113 0.000 0.959 414 D CB 1.157 41.888 40.800 -0.114 0.000 1.432 414 D HN 0.176 nan 8.370 nan 0.000 0.544 415 T N -0.969 113.538 114.554 -0.077 0.000 3.215 415 T HA -0.032 4.317 4.350 -0.000 0.000 0.254 415 T C 1.497 176.167 174.700 -0.050 0.000 1.149 415 T CA 0.889 62.964 62.100 -0.043 0.000 1.042 415 T CB -0.354 68.479 68.868 -0.058 0.000 0.966 415 T HN 0.324 nan 8.240 nan 0.000 0.534 416 T N -1.498 113.002 114.554 -0.090 0.000 3.129 416 T HA 0.276 4.626 4.350 -0.000 0.000 0.251 416 T C 0.430 175.013 174.700 -0.195 0.000 1.117 416 T CA -0.265 61.747 62.100 -0.147 0.000 1.034 416 T CB -0.143 68.655 68.868 -0.116 0.000 0.968 416 T HN 0.406 nan 8.240 nan 0.000 0.526 417 K N 0.037 120.344 120.400 -0.155 0.000 2.395 417 K HA 0.758 5.077 4.320 -0.000 0.000 0.247 417 K C -1.714 174.757 176.600 -0.215 0.000 0.973 417 K CA -1.027 55.139 56.287 -0.201 0.000 0.828 417 K CB 3.047 35.430 32.500 -0.194 0.000 1.272 417 K HN -0.004 nan 8.250 nan 0.000 0.439 418 V N 1.031 120.720 119.914 -0.376 0.000 2.876 418 V HA 0.318 4.437 4.120 -0.000 0.000 0.312 418 V C -1.532 174.127 176.094 -0.725 0.000 1.085 418 V CA -0.529 61.395 62.300 -0.625 0.000 0.945 418 V CB 2.025 33.402 31.823 -0.744 0.000 1.017 418 V HN 0.791 nan 8.190 nan 0.000 0.428 419 Q N 4.481 123.911 119.800 -0.617 0.000 2.322 419 Q HA 0.543 4.882 4.340 -0.000 0.000 0.265 419 Q C -1.754 174.029 176.000 -0.363 0.000 0.985 419 Q CA -0.477 55.050 55.803 -0.461 0.000 0.849 419 Q CB 1.518 30.165 28.738 -0.151 0.000 1.274 419 Q HN 0.727 nan 8.270 nan 0.000 0.449 420 F N 2.695 122.437 119.950 -0.346 0.000 2.458 420 F HA 0.567 5.094 4.527 -0.000 0.000 0.330 420 F C 0.552 176.193 175.800 -0.266 0.000 1.082 420 F CA -0.906 56.814 58.000 -0.466 0.000 0.995 420 F CB 1.782 40.026 39.000 -1.260 0.000 1.170 420 F HN 0.581 nan 8.300 nan 0.000 0.478 421 N N 1.057 119.885 118.700 0.214 0.000 3.116 421 N HA 0.452 5.192 4.740 -0.000 0.000 0.244 421 N C -1.996 173.800 175.510 0.477 0.000 1.485 421 N CA -0.790 52.399 53.050 0.232 0.000 0.884 421 N CB 1.919 40.476 38.487 0.116 0.000 1.415 421 N HN 0.575 nan 8.380 nan 0.000 0.524 422 Y N -1.836 118.589 120.300 0.208 0.000 2.624 422 Y HA 0.690 5.239 4.550 -0.000 0.000 0.334 422 Y C -1.981 173.978 175.900 0.100 0.000 1.155 422 Y CA -0.997 57.186 58.100 0.138 0.000 1.046 422 Y CB 0.860 39.313 38.460 -0.011 0.000 1.316 422 Y HN 0.379 nan 8.280 nan 0.000 0.457 423 Y N 0.275 120.549 120.300 -0.044 0.000 2.462 423 Y HA 0.719 5.269 4.550 -0.000 0.000 0.346 423 Y C -0.562 175.250 175.900 -0.147 0.000 0.976 423 Y CA -0.994 56.939 58.100 -0.279 0.000 1.044 423 Y CB 2.916 40.881 38.460 -0.824 0.000 1.230 423 Y HN 0.746 nan 8.280 nan 0.000 0.455 424 T N 3.013 117.587 114.554 0.032 0.000 2.881 424 T HA 0.193 4.542 4.350 -0.000 0.000 0.291 424 T C -0.337 174.384 174.700 0.034 0.000 0.990 424 T CA -0.907 61.233 62.100 0.066 0.000 0.976 424 T CB 0.607 69.549 68.868 0.123 0.000 0.970 424 T HN 0.664 nan 8.240 nan 0.000 0.438 425 N N 2.122 120.855 118.700 0.054 0.000 2.716 425 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 425 N C 1.118 176.670 175.510 0.069 0.000 1.033 425 N CA 1.907 55.002 53.050 0.074 0.000 0.727 425 N CB -1.275 37.252 38.487 0.066 0.000 0.950 425 N HN 1.345 nan 8.380 nan 0.000 0.541 426 G N -2.696 106.122 108.800 0.029 0.000 2.184 426 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.264 426 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.264 426 G C 0.003 174.855 174.900 -0.080 0.000 0.975 426 G CA 0.404 45.502 45.100 -0.004 0.000 0.642 426 G HN 0.830 nan 8.290 nan 0.000 0.536 427 V N 1.004 120.847 119.914 -0.119 0.000 2.350 427 V HA 0.712 4.832 4.120 -0.000 0.000 0.276 427 V C 1.200 176.961 176.094 -0.554 0.000 1.028 427 V CA 0.290 62.448 62.300 -0.236 0.000 0.860 427 V CB 0.900 32.645 31.823 -0.130 0.000 0.990 427 V HN 0.560 nan 8.190 nan 0.000 0.453 428 G N 2.886 111.047 108.800 -1.065 0.000 3.392 428 G HA2 0.549 4.509 3.960 -0.000 0.000 0.188 428 G HA3 0.549 4.509 3.960 -0.000 0.000 0.188 428 G C 0.915 175.036 174.900 -1.298 0.000 1.485 428 G CA 0.040 44.145 45.100 -1.658 0.000 0.943 428 G HN 1.619 nan 8.290 nan 0.000 0.627 429 G N -1.198 107.010 108.800 -0.987 0.000 2.176 429 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 429 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 429 G C 0.350 174.772 174.900 -0.797 0.000 1.024 429 G CA 1.016 45.669 45.100 -0.744 0.000 0.755 429 G HN 0.870 nan 8.290 nan 0.000 0.507 430 H N -0.449 118.337 119.070 -0.473 0.000 2.528 430 H HA 0.383 4.939 4.556 -0.000 0.000 0.282 430 H C 0.733 175.931 175.328 -0.216 0.000 1.097 430 H CA -0.261 55.566 56.048 -0.369 0.000 1.121 430 H CB 0.486 29.805 29.762 -0.739 0.000 1.590 430 H HN 0.451 nan 8.280 nan 0.000 0.553 431 E N 1.923 122.016 120.200 -0.178 0.000 2.465 431 E HA 0.064 4.414 4.350 -0.000 0.000 0.260 431 E C 0.041 176.535 176.600 -0.176 0.000 0.980 431 E CA 0.391 56.700 56.400 -0.153 0.000 0.927 431 E CB 0.458 30.055 29.700 -0.171 0.000 0.934 431 E HN 0.108 nan 8.360 nan 0.000 0.459 432 K N 2.046 122.294 120.400 -0.254 0.000 2.541 432 K HA 0.358 4.678 4.320 -0.000 0.000 0.250 432 K C -1.820 174.522 176.600 -0.431 0.000 0.950 432 K CA -0.638 55.416 56.287 -0.389 0.000 0.805 432 K CB 1.263 33.321 32.500 -0.737 0.000 1.166 432 K HN 0.268 nan 8.250 nan 0.000 0.430 433 V N 5.783 125.491 119.914 -0.344 0.000 2.370 433 V HA 0.485 4.605 4.120 -0.000 0.000 0.279 433 V C -0.218 175.665 176.094 -0.352 0.000 1.029 433 V CA -0.768 61.324 62.300 -0.347 0.000 0.870 433 V CB 1.099 32.789 31.823 -0.222 0.000 0.984 433 V HN 0.642 nan 8.190 nan 0.000 0.451 434 I N 3.413 123.716 120.570 -0.446 0.000 2.404 434 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 434 I C 0.503 176.461 176.117 -0.264 0.000 0.992 434 I CA -0.134 60.966 61.300 -0.333 0.000 1.149 434 I CB 2.012 39.787 38.000 -0.376 0.000 1.315 434 I HN 0.516 nan 8.210 nan 0.000 0.446 435 S N 6.459 122.051 115.700 -0.181 0.000 2.505 435 S HA 0.291 4.760 4.470 -0.000 0.000 0.276 435 S C 1.453 175.942 174.600 -0.185 0.000 1.274 435 S CA -0.446 57.653 58.200 -0.170 0.000 1.053 435 S CB 0.827 63.956 63.200 -0.118 0.000 0.919 435 S HN 0.432 nan 8.310 nan 0.000 0.490 436 L N 2.647 123.690 121.223 -0.301 0.000 2.270 436 L HA 0.167 4.507 4.340 -0.000 0.000 0.210 436 L C 1.923 178.546 176.870 -0.411 0.000 1.104 436 L CA 0.605 55.157 54.840 -0.480 0.000 0.804 436 L CB -0.519 40.907 42.059 -1.055 0.000 0.937 436 L HN 0.975 nan 8.230 nan 0.000 0.450 437 G N 0.270 108.910 108.800 -0.267 0.000 2.141 437 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 437 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 437 G C 0.077 175.033 174.900 0.092 0.000 0.982 437 G CA 0.233 45.307 45.100 -0.042 0.000 0.662 437 G HN 0.391 nan 8.290 nan 0.000 0.527 438 F N -2.681 117.249 119.950 -0.033 0.000 2.900 438 F HA 0.657 5.184 4.527 -0.000 0.000 0.321 438 F C -1.286 174.488 175.800 -0.044 0.000 1.160 438 F CA -1.415 56.559 58.000 -0.044 0.000 0.890 438 F CB 0.674 39.619 39.000 -0.092 0.000 1.334 438 F HN -0.023 nan 8.300 nan 0.000 0.459 439 D N 1.334 121.888 120.400 0.256 0.000 2.396 439 D HA 0.474 5.114 4.640 -0.000 0.000 0.225 439 D C 0.966 177.431 176.300 0.274 0.000 1.121 439 D CA 0.280 54.361 54.000 0.135 0.000 0.853 439 D CB 1.796 42.642 40.800 0.077 0.000 1.043 439 D HN 0.889 nan 8.370 nan 0.000 0.500 440 A N 3.059 126.003 122.820 0.206 0.000 2.024 440 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 440 A C 2.027 179.608 177.584 -0.006 0.000 1.164 440 A CA 1.920 54.090 52.037 0.223 0.000 0.643 440 A CB -0.415 18.578 19.000 -0.012 0.000 0.806 440 A HN 0.596 nan 8.150 nan 0.000 0.451 441 S N -0.829 114.833 115.700 -0.064 0.000 2.561 441 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 441 S C 1.362 175.900 174.600 -0.103 0.000 0.977 441 S CA 1.013 59.131 58.200 -0.136 0.000 0.926 441 S CB -0.204 62.929 63.200 -0.112 0.000 0.769 441 S HN 0.612 nan 8.310 nan 0.000 0.533 442 K N 0.784 121.174 120.400 -0.017 0.000 2.374 442 K HA 0.368 4.687 4.320 -0.000 0.000 0.196 442 K C 0.761 177.344 176.600 -0.028 0.000 1.023 442 K CA 0.265 56.546 56.287 -0.009 0.000 1.103 442 K CB 0.683 33.209 32.500 0.044 0.000 0.848 442 K HN 0.498 nan 8.250 nan 0.000 0.528 443 G N 0.156 108.913 108.800 -0.072 0.000 2.441 443 G HA2 0.341 4.301 3.960 -0.000 0.000 0.294 443 G HA3 0.341 4.301 3.960 -0.000 0.000 0.294 443 G C -1.778 172.949 174.900 -0.289 0.000 1.393 443 G CA -0.981 44.028 45.100 -0.151 0.000 0.796 443 G HN -0.032 nan 8.290 nan 0.000 0.494 444 F N 1.575 121.386 119.950 -0.231 0.000 2.410 444 F HA 0.550 5.077 4.527 -0.000 0.000 0.348 444 F C 1.021 176.541 175.800 -0.467 0.000 1.106 444 F CA 0.024 57.899 58.000 -0.208 0.000 1.163 444 F CB 1.262 40.172 39.000 -0.151 0.000 1.129 444 F HN 0.234 nan 8.300 nan 0.000 0.516 445 H N 0.465 119.551 119.070 0.027 0.000 2.907 445 H HA 0.392 4.948 4.556 -0.000 0.000 0.361 445 H C -0.888 174.280 175.328 -0.267 0.000 1.194 445 H CA -0.994 54.950 56.048 -0.173 0.000 1.152 445 H CB 2.098 31.649 29.762 -0.352 0.000 1.867 445 H HN 0.321 nan 8.280 nan 0.000 0.561 446 T N 2.294 116.727 114.554 -0.201 0.000 2.749 446 T HA 0.356 4.706 4.350 -0.000 0.000 0.287 446 T C -0.690 173.852 174.700 -0.264 0.000 0.970 446 T CA -0.482 61.521 62.100 -0.163 0.000 0.980 446 T CB -0.193 68.716 68.868 0.068 0.000 0.924 446 T HN 0.234 nan 8.240 nan 0.000 0.456 447 Y N 1.223 121.642 120.300 0.199 0.000 2.446 447 Y HA 0.729 5.278 4.550 -0.000 0.000 0.338 447 Y C 0.293 176.324 175.900 0.218 0.000 1.055 447 Y CA -1.067 57.222 58.100 0.315 0.000 1.101 447 Y CB 1.739 40.461 38.460 0.438 0.000 1.221 447 Y HN 0.796 nan 8.280 nan 0.000 0.460 448 A N 2.495 125.599 122.820 0.473 0.000 2.606 448 A HA 0.861 5.181 4.320 -0.000 0.000 0.293 448 A C -1.885 175.964 177.584 0.443 0.000 1.082 448 A CA -0.779 51.456 52.037 0.331 0.000 0.685 448 A CB 1.064 20.220 19.000 0.260 0.000 1.284 448 A HN 0.734 nan 8.150 nan 0.000 0.408 449 F N -0.230 119.929 119.950 0.347 0.000 2.578 449 F HA 0.756 5.283 4.527 -0.000 0.000 0.311 449 F C -0.949 175.016 175.800 0.276 0.000 1.094 449 F CA -0.895 57.155 58.000 0.083 0.000 0.923 449 F CB 1.784 40.477 39.000 -0.512 0.000 1.230 449 F HN 0.412 nan 8.300 nan 0.000 0.450 450 D N 2.928 123.628 120.400 0.499 0.000 2.392 450 D HA 0.176 4.816 4.640 -0.000 0.000 0.228 450 D C -1.842 174.754 176.300 0.494 0.000 1.074 450 D CA -0.069 54.238 54.000 0.511 0.000 0.838 450 D CB 0.895 42.009 40.800 0.523 0.000 1.067 450 D HN 0.651 nan 8.370 nan 0.000 0.511 451 W N 5.874 127.362 121.300 0.314 0.000 2.294 451 W HA 0.422 5.082 4.660 -0.000 0.000 0.314 451 W C -1.310 175.287 176.519 0.130 0.000 1.044 451 W CA -0.646 56.805 57.345 0.178 0.000 1.284 451 W CB 0.575 30.230 29.460 0.325 0.000 1.231 451 W HN 0.241 nan 8.180 nan 0.000 0.419 452 Q N 5.909 125.616 119.800 -0.155 0.000 2.484 452 Q HA 0.345 4.684 4.340 -0.000 0.000 0.285 452 Q C -1.862 173.689 176.000 -0.748 0.000 1.097 452 Q CA -2.068 53.327 55.803 -0.680 0.000 0.802 452 Q CB 1.500 29.585 28.738 -1.088 0.000 1.444 452 Q HN 0.147 nan 8.270 nan 0.000 0.429 453 P HA -0.131 nan 4.420 nan 0.000 0.217 453 P C 0.725 177.867 177.300 -0.264 0.000 1.148 453 P CA 1.770 64.440 63.100 -0.717 0.000 0.828 453 P CB 0.270 31.576 31.700 -0.657 0.000 0.783 454 G N -3.364 105.275 108.800 -0.268 0.000 3.159 454 G HA2 0.255 4.214 3.960 -0.000 0.000 0.232 454 G HA3 0.255 4.214 3.960 -0.000 0.000 0.232 454 G C -0.293 174.635 174.900 0.047 0.000 1.116 454 G CA 0.105 45.162 45.100 -0.071 0.000 0.767 454 G HN 0.304 nan 8.290 nan 0.000 0.547 455 Y N -1.804 118.475 120.300 -0.035 0.000 2.677 455 Y HA 0.720 5.270 4.550 -0.000 0.000 0.334 455 Y C -1.746 174.117 175.900 -0.062 0.000 1.196 455 Y CA -2.652 55.415 58.100 -0.056 0.000 1.059 455 Y CB 0.827 39.262 38.460 -0.041 0.000 1.315 455 Y HN -0.122 nan 8.280 nan 0.000 0.455 456 I N 2.338 122.971 120.570 0.104 0.000 2.466 456 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 456 I C -1.066 174.967 176.117 -0.139 0.000 1.026 456 I CA -0.906 60.295 61.300 -0.164 0.000 1.078 456 I CB 2.254 39.750 38.000 -0.841 0.000 1.249 456 I HN 0.535 nan 8.210 nan 0.000 0.429 457 K N 5.878 126.258 120.400 -0.033 0.000 2.376 457 K HA 0.486 4.806 4.320 -0.000 0.000 0.257 457 K C -1.551 174.981 176.600 -0.113 0.000 0.939 457 K CA -0.648 55.605 56.287 -0.058 0.000 0.809 457 K CB 2.165 34.654 32.500 -0.018 0.000 1.121 457 K HN 0.447 nan 8.250 nan 0.000 0.425 458 W N 2.836 123.974 121.300 -0.269 0.000 2.606 458 W HA 0.358 5.018 4.660 -0.000 0.000 0.332 458 W C -0.544 175.786 176.519 -0.314 0.000 1.052 458 W CA -0.602 56.594 57.345 -0.248 0.000 1.223 458 W CB 1.346 30.307 29.460 -0.832 0.000 1.383 458 W HN 0.489 nan 8.180 nan 0.000 0.524 459 Y N 0.235 120.752 120.300 0.362 0.000 2.545 459 Y HA 0.506 5.056 4.550 -0.000 0.000 0.348 459 Y C -0.217 175.908 175.900 0.376 0.000 1.002 459 Y CA -1.171 57.124 58.100 0.324 0.000 1.039 459 Y CB 1.799 40.400 38.460 0.236 0.000 1.271 459 Y HN -0.074 nan 8.280 nan 0.000 0.467 460 V N 2.298 122.494 119.914 0.470 0.000 2.443 460 V HA 0.258 4.377 4.120 -0.000 0.000 0.293 460 V C -0.813 175.425 176.094 0.241 0.000 1.021 460 V CA -1.147 61.356 62.300 0.339 0.000 0.848 460 V CB 1.366 33.429 31.823 0.399 0.000 0.998 460 V HN 0.920 nan 8.190 nan 0.000 0.424 461 D N 4.339 124.818 120.400 0.132 0.000 2.751 461 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 461 D C 1.364 177.759 176.300 0.159 0.000 1.149 461 D CA 1.919 55.993 54.000 0.124 0.000 0.682 461 D CB -1.029 39.843 40.800 0.120 0.000 1.068 461 D HN 1.431 nan 8.370 nan 0.000 0.429 462 G N -2.389 106.530 108.800 0.199 0.000 2.199 462 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 462 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 462 G C 0.406 175.491 174.900 0.309 0.000 0.982 462 G CA 0.222 45.429 45.100 0.179 0.000 0.632 462 G HN 0.622 nan 8.290 nan 0.000 0.529 463 V N 2.069 122.179 119.914 0.326 0.000 2.461 463 V HA 0.549 4.668 4.120 -0.000 0.000 0.275 463 V C 0.852 177.154 176.094 0.346 0.000 1.047 463 V CA -0.554 61.929 62.300 0.305 0.000 0.955 463 V CB 1.488 33.444 31.823 0.222 0.000 0.988 463 V HN 0.492 nan 8.190 nan 0.000 0.471 464 L N 6.982 128.359 121.223 0.256 0.000 2.477 464 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 464 L C 1.019 177.914 176.870 0.042 0.000 1.157 464 L CA 0.870 55.671 54.840 -0.065 0.000 0.889 464 L CB 0.202 42.223 42.059 -0.064 0.000 1.158 464 L HN 0.525 nan 8.230 nan 0.000 0.473 465 K N 3.041 123.488 120.400 0.079 0.000 2.399 465 K HA 0.201 4.521 4.320 -0.000 0.000 0.196 465 K C -0.362 176.417 176.600 0.299 0.000 1.103 465 K CA 0.113 56.533 56.287 0.222 0.000 0.986 465 K CB 0.253 32.970 32.500 0.362 0.000 0.952 465 K HN 0.771 nan 8.250 nan 0.000 0.541 466 H N -0.872 118.283 119.070 0.141 0.000 3.121 466 H HA 0.335 4.890 4.556 -0.000 0.000 0.337 466 H C -1.644 173.831 175.328 0.245 0.000 1.198 466 H CA -0.307 55.849 56.048 0.179 0.000 1.274 466 H CB 1.395 31.281 29.762 0.207 0.000 1.954 466 H HN -0.147 nan 8.280 nan 0.000 0.531 467 T N 2.995 117.339 114.554 -0.350 0.000 2.886 467 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 467 T C -0.911 173.597 174.700 -0.320 0.000 1.012 467 T CA -0.149 61.821 62.100 -0.217 0.000 0.982 467 T CB 1.380 70.164 68.868 -0.140 0.000 1.018 467 T HN 0.759 nan 8.240 nan 0.000 0.451 468 A N 1.368 124.164 122.820 -0.041 0.000 2.365 468 A HA 0.770 5.090 4.320 -0.000 0.000 0.318 468 A C 0.865 178.462 177.584 0.022 0.000 1.091 468 A CA -0.629 51.434 52.037 0.043 0.000 0.763 468 A CB 1.147 20.269 19.000 0.203 0.000 1.248 468 A HN 0.907 nan 8.150 nan 0.000 0.442 469 T N -1.641 112.944 114.554 0.053 0.000 2.986 469 T HA 0.501 4.851 4.350 -0.000 0.000 0.264 469 T C 0.671 175.408 174.700 0.062 0.000 0.964 469 T CA 0.757 62.892 62.100 0.059 0.000 0.895 469 T CB -0.049 68.858 68.868 0.065 0.000 1.163 469 T HN 1.404 nan 8.240 nan 0.000 0.517 470 A N 1.807 124.687 122.820 0.100 0.000 2.320 470 A HA 0.614 4.933 4.320 -0.000 0.000 0.287 470 A C 0.331 177.999 177.584 0.141 0.000 1.181 470 A CA -0.507 51.603 52.037 0.122 0.000 0.831 470 A CB -0.686 18.407 19.000 0.155 0.000 1.102 470 A HN 0.527 nan 8.150 nan 0.000 0.513 471 N N 0.420 119.190 118.700 0.117 0.000 2.705 471 N HA -0.137 4.603 4.740 -0.000 0.000 0.255 471 N C -0.323 175.280 175.510 0.154 0.000 1.008 471 N CA 0.391 53.521 53.050 0.133 0.000 0.742 471 N CB -1.128 37.452 38.487 0.154 0.000 0.906 471 N HN 0.568 nan 8.380 nan 0.000 0.541 472 I N 0.393 121.014 120.570 0.085 0.000 2.588 472 I HA 0.144 4.314 4.170 -0.000 0.000 0.283 472 I C -1.354 174.875 176.117 0.188 0.000 1.119 472 I CA -2.139 59.181 61.300 0.033 0.000 1.419 472 I CB -0.331 37.691 38.000 0.037 0.000 1.394 472 I HN 0.036 nan 8.210 nan 0.000 0.562 473 P HA 0.068 nan 4.420 nan 0.000 0.268 473 P C 0.245 177.861 177.300 0.527 0.000 1.208 473 P CA 0.078 63.333 63.100 0.259 0.000 0.777 473 P CB 0.514 32.223 31.700 0.015 0.000 0.875 474 S N -2.079 113.841 115.700 0.367 0.000 2.728 474 S HA 0.112 4.582 4.470 -0.000 0.000 0.257 474 S C 0.303 174.972 174.600 0.115 0.000 1.060 474 S CA -0.159 58.189 58.200 0.246 0.000 1.126 474 S CB -0.513 62.804 63.200 0.196 0.000 1.099 474 S HN 0.335 nan 8.310 nan 0.000 0.617 475 T N 5.303 119.969 114.554 0.187 0.000 2.743 475 T HA 0.490 4.839 4.350 -0.000 0.000 0.293 475 T C -2.801 172.017 174.700 0.198 0.000 0.945 475 T CA -1.083 61.085 62.100 0.112 0.000 1.030 475 T CB 0.997 69.906 68.868 0.068 0.000 0.912 475 T HN 0.119 nan 8.240 nan 0.000 0.483 476 P HA 0.356 nan 4.420 nan 0.000 0.266 476 P C 0.133 177.521 177.300 0.147 0.000 1.195 476 P CA 0.045 63.244 63.100 0.164 0.000 0.768 476 P CB 0.544 32.249 31.700 0.009 0.000 0.838 477 G N 1.155 110.077 108.800 0.203 0.000 2.798 477 G HA2 0.485 4.444 3.960 -0.000 0.000 0.286 477 G HA3 0.485 4.444 3.960 -0.000 0.000 0.286 477 G C -1.285 173.725 174.900 0.184 0.000 1.389 477 G CA -0.856 44.312 45.100 0.113 0.000 0.894 477 G HN 0.267 nan 8.290 nan 0.000 0.488 478 K N -0.194 120.303 120.400 0.163 0.000 2.185 478 K HA 0.360 4.680 4.320 -0.000 0.000 0.271 478 K C -0.254 176.401 176.600 0.091 0.000 1.013 478 K CA -0.189 56.200 56.287 0.170 0.000 0.943 478 K CB 1.679 34.271 32.500 0.154 0.000 0.998 478 K HN 0.260 nan 8.250 nan 0.000 0.468 479 I N 3.698 124.322 120.570 0.090 0.000 2.441 479 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 479 I C 0.105 176.187 176.117 -0.058 0.000 1.049 479 I CA 0.233 61.525 61.300 -0.012 0.000 1.381 479 I CB 0.505 38.581 38.000 0.125 0.000 1.409 479 I HN 0.368 nan 8.210 nan 0.000 0.523 480 M N 6.986 126.329 119.600 -0.427 0.000 2.550 480 M HA 0.582 5.062 4.480 -0.000 0.000 0.292 480 M C -1.136 174.919 176.300 -0.409 0.000 1.221 480 M CA -0.565 54.432 55.300 -0.505 0.000 0.873 480 M CB 2.763 34.796 32.600 -0.944 0.000 1.727 480 M HN 0.427 nan 8.290 nan 0.000 0.459 481 M N 2.760 122.300 119.600 -0.101 0.000 2.327 481 M HA 0.475 4.955 4.480 -0.000 0.000 0.298 481 M C -1.171 175.225 176.300 0.160 0.000 1.065 481 M CA -0.592 54.753 55.300 0.075 0.000 0.916 481 M CB 2.269 34.658 32.600 -0.351 0.000 1.630 481 M HN 0.797 nan 8.290 nan 0.000 0.442 482 N N 2.576 121.536 118.700 0.435 0.000 2.732 482 N HA 0.834 5.574 4.740 -0.000 0.000 0.259 482 N C -2.137 173.707 175.510 0.555 0.000 1.402 482 N CA -0.946 52.373 53.050 0.447 0.000 0.829 482 N CB 1.706 40.465 38.487 0.454 0.000 1.495 482 N HN 0.581 nan 8.380 nan 0.000 0.511 483 L N 0.117 121.682 121.223 0.569 0.000 2.470 483 L HA 0.839 5.179 4.340 -0.000 0.000 0.268 483 L C -1.879 175.260 176.870 0.448 0.000 0.964 483 L CA -0.286 54.766 54.840 0.353 0.000 0.839 483 L CB 1.093 43.271 42.059 0.198 0.000 1.276 483 L HN 0.797 nan 8.230 nan 0.000 0.403 484 W N 3.385 124.721 121.300 0.062 0.000 3.146 484 W HA 0.438 5.098 4.660 -0.000 0.000 0.319 484 W C -1.660 174.686 176.519 -0.289 0.000 1.258 484 W CA -0.750 56.554 57.345 -0.069 0.000 1.189 484 W CB 0.963 30.487 29.460 0.107 0.000 1.412 484 W HN 0.732 nan 8.180 nan 0.000 0.567 485 N N 1.182 119.738 118.700 -0.240 0.000 2.399 485 N HA 0.530 5.269 4.740 -0.000 0.000 0.295 485 N C -0.232 175.174 175.510 -0.174 0.000 1.048 485 N CA -0.304 52.391 53.050 -0.592 0.000 0.886 485 N CB 2.314 40.016 38.487 -1.308 0.000 1.185 485 N HN 0.686 nan 8.380 nan 0.000 0.487 486 G N -0.568 108.101 108.800 -0.218 0.000 2.451 486 G HA2 0.479 4.439 3.960 -0.000 0.000 0.303 486 G HA3 0.479 4.439 3.960 -0.000 0.000 0.303 486 G C -0.909 173.991 174.900 -0.001 0.000 1.166 486 G CA -0.367 44.751 45.100 0.029 0.000 0.884 486 G HN 0.606 nan 8.290 nan 0.000 0.514 487 T N -1.766 112.817 114.554 0.049 0.000 2.912 487 T HA 0.529 4.878 4.350 -0.000 0.000 0.299 487 T C 0.885 175.619 174.700 0.057 0.000 1.052 487 T CA 1.092 63.219 62.100 0.045 0.000 0.996 487 T CB 0.921 69.816 68.868 0.046 0.000 1.070 487 T HN 2.087 nan 8.240 nan 0.000 0.465 488 G N 1.803 110.633 108.800 0.051 0.000 2.179 488 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 488 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 488 G C 0.448 175.392 174.900 0.074 0.000 0.977 488 G CA 0.642 45.774 45.100 0.053 0.000 0.641 488 G HN 1.815 nan 8.290 nan 0.000 0.533 489 V N -3.075 116.898 119.914 0.098 0.000 2.841 489 V HA 0.472 4.592 4.120 -0.000 0.000 0.363 489 V C 1.104 177.271 176.094 0.122 0.000 1.330 489 V CA 0.431 62.827 62.300 0.161 0.000 1.207 489 V CB 0.568 32.585 31.823 0.325 0.000 1.318 489 V HN -0.030 nan 8.190 nan 0.000 0.603 490 D N 1.557 121.992 120.400 0.060 0.000 2.149 490 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 490 D C 1.625 177.942 176.300 0.028 0.000 0.990 490 D CA 1.981 55.993 54.000 0.020 0.000 0.839 490 D CB 0.090 40.895 40.800 0.008 0.000 0.948 490 D HN 0.535 nan 8.370 nan 0.000 0.460 491 D N -0.762 119.675 120.400 0.063 0.000 2.178 491 D HA -0.146 4.493 4.640 -0.000 0.000 0.201 491 D C 1.874 178.246 176.300 0.120 0.000 0.980 491 D CA 0.568 54.607 54.000 0.065 0.000 0.842 491 D CB -0.226 40.611 40.800 0.062 0.000 0.948 491 D HN 0.357 nan 8.370 nan 0.000 0.472 492 W N 1.159 122.425 121.300 -0.056 0.000 2.480 492 W HA 0.100 4.759 4.660 -0.000 0.000 0.299 492 W C 1.732 178.196 176.519 -0.092 0.000 1.187 492 W CA 0.681 57.984 57.345 -0.070 0.000 1.347 492 W CB -0.357 29.069 29.460 -0.057 0.000 1.121 492 W HN -0.162 nan 8.180 nan 0.000 0.533 493 L N 0.581 121.627 121.223 -0.296 0.000 2.590 493 L HA 0.378 4.718 4.340 -0.000 0.000 0.227 493 L C 1.043 177.734 176.870 -0.299 0.000 1.099 493 L CA 0.446 54.969 54.840 -0.528 0.000 0.872 493 L CB -0.873 40.830 42.059 -0.594 0.000 1.088 493 L HN 0.106 nan 8.230 nan 0.000 0.479 494 G N 0.819 109.520 108.800 -0.164 0.000 2.733 494 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.686 494 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.686 494 G C -0.130 174.716 174.900 -0.090 0.000 1.373 494 G CA -0.287 44.744 45.100 -0.114 0.000 0.838 494 G HN 0.292 nan 8.290 nan 0.000 0.588 495 S N 0.113 115.777 115.700 -0.059 0.000 2.584 495 S HA 0.552 5.021 4.470 -0.000 0.000 0.273 495 S C -0.001 174.587 174.600 -0.020 0.000 1.311 495 S CA -0.388 57.791 58.200 -0.034 0.000 1.034 495 S CB 1.591 64.772 63.200 -0.031 0.000 0.939 495 S HN 1.633 nan 8.310 nan 0.000 0.513 496 Y N 3.166 123.367 120.300 -0.165 0.000 2.377 496 Y HA 0.290 4.840 4.550 -0.000 0.000 0.330 496 Y C 0.846 176.641 175.900 -0.174 0.000 1.108 496 Y CA -0.962 57.010 58.100 -0.213 0.000 1.308 496 Y CB 0.572 38.858 38.460 -0.290 0.000 1.216 496 Y HN 0.875 nan 8.280 nan 0.000 0.518 497 N N 3.113 121.426 118.700 -0.644 0.000 2.273 497 N HA 0.178 4.918 4.740 -0.000 0.000 0.231 497 N C 1.037 176.112 175.510 -0.724 0.000 1.134 497 N CA 0.259 52.984 53.050 -0.543 0.000 0.856 497 N CB 0.105 38.417 38.487 -0.291 0.000 1.068 497 N HN 0.956 nan 8.380 nan 0.000 0.510 498 G N -0.819 107.089 108.800 -1.486 0.000 2.189 498 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 498 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 498 G C 0.367 175.036 174.900 -0.386 0.000 0.975 498 G CA 0.193 44.795 45.100 -0.830 0.000 0.644 498 G HN 0.888 nan 8.290 nan 0.000 0.537 499 A N 0.083 122.656 122.820 -0.412 0.000 2.546 499 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 499 A C 0.520 178.110 177.584 0.009 0.000 1.063 499 A CA 1.216 53.181 52.037 -0.120 0.000 0.757 499 A CB -0.177 18.765 19.000 -0.098 0.000 0.991 499 A HN 2.084 nan 8.150 nan 0.000 0.503 500 N N 1.495 120.207 118.700 0.020 0.000 2.636 500 N HA 0.675 5.415 4.740 -0.000 0.000 0.261 500 N C -3.058 172.450 175.510 -0.004 0.000 1.195 500 N CA -1.273 51.791 53.050 0.024 0.000 0.902 500 N CB 1.346 39.910 38.487 0.128 0.000 1.627 500 N HN 0.396 nan 8.380 nan 0.000 0.491 501 P HA 0.437 nan 4.420 nan 0.000 0.281 501 P C -1.168 175.902 177.300 -0.383 0.000 1.249 501 P CA -0.462 62.501 63.100 -0.229 0.000 0.810 501 P CB 1.264 32.810 31.700 -0.257 0.000 1.008 502 L N 1.512 122.418 121.223 -0.528 0.000 2.341 502 L HA 0.534 4.873 4.340 -0.000 0.000 0.267 502 L C -0.736 175.739 176.870 -0.658 0.000 1.009 502 L CA -0.936 53.646 54.840 -0.430 0.000 0.819 502 L CB 1.663 43.599 42.059 -0.206 0.000 1.323 502 L HN 0.391 nan 8.230 nan 0.000 0.425 503 Y N 0.327 120.600 120.300 -0.045 0.000 2.492 503 Y HA 0.709 5.259 4.550 -0.000 0.000 0.346 503 Y C -0.127 175.719 175.900 -0.090 0.000 0.997 503 Y CA -0.915 57.155 58.100 -0.051 0.000 1.025 503 Y CB 2.248 40.678 38.460 -0.050 0.000 1.263 503 Y HN 0.538 nan 8.280 nan 0.000 0.454 504 A N 2.400 125.277 122.820 0.095 0.000 2.331 504 A HA 0.743 5.062 4.320 -0.000 0.000 0.320 504 A C -0.912 176.638 177.584 -0.057 0.000 1.138 504 A CA -0.689 51.316 52.037 -0.054 0.000 0.790 504 A CB 0.854 19.864 19.000 0.018 0.000 1.206 504 A HN 0.795 nan 8.150 nan 0.000 0.470 505 E N 0.551 120.584 120.200 -0.278 0.000 2.227 505 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 505 E C -1.917 174.536 176.600 -0.245 0.000 0.907 505 E CA -0.424 55.907 56.400 -0.115 0.000 0.786 505 E CB 2.102 31.830 29.700 0.046 0.000 1.191 505 E HN 0.613 nan 8.360 nan 0.000 0.411 506 Y N 0.824 121.157 120.300 0.054 0.000 2.354 506 Y HA 0.109 4.659 4.550 -0.000 0.000 0.330 506 Y C 0.483 176.452 175.900 0.114 0.000 1.011 506 Y CA -0.840 57.286 58.100 0.043 0.000 1.099 506 Y CB 1.485 39.784 38.460 -0.268 0.000 1.179 506 Y HN 0.544 nan 8.280 nan 0.000 0.442 507 D N 3.003 123.545 120.400 0.237 0.000 2.162 507 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 507 D C -0.204 176.391 176.300 0.491 0.000 0.964 507 D CA 1.484 55.554 54.000 0.118 0.000 0.847 507 D CB 0.450 41.106 40.800 -0.240 0.000 0.988 507 D HN 0.566 nan 8.370 nan 0.000 0.480 508 W N -1.257 120.302 121.300 0.430 0.000 3.059 508 W HA 0.529 5.189 4.660 -0.000 0.000 0.329 508 W C -1.962 174.695 176.519 0.230 0.000 1.246 508 W CA -0.876 56.557 57.345 0.148 0.000 1.190 508 W CB 0.348 29.825 29.460 0.027 0.000 1.423 508 W HN -0.396 nan 8.180 nan 0.000 0.571 509 V N 1.825 121.941 119.914 0.336 0.000 2.876 509 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 509 V C -0.661 175.663 176.094 0.383 0.000 1.085 509 V CA -0.907 61.641 62.300 0.413 0.000 0.945 509 V CB 2.098 34.255 31.823 0.556 0.000 1.017 509 V HN 0.496 nan 8.190 nan 0.000 0.428 510 K N 2.767 123.382 120.400 0.358 0.000 2.482 510 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 510 K C -2.249 174.264 176.600 -0.144 0.000 0.936 510 K CA -0.646 55.687 56.287 0.077 0.000 0.791 510 K CB 2.171 34.848 32.500 0.295 0.000 1.213 510 K HN 0.662 nan 8.250 nan 0.000 0.428 511 Y N 1.867 121.745 120.300 -0.703 0.000 2.364 511 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 511 Y C -1.345 174.335 175.900 -0.367 0.000 0.975 511 Y CA -0.345 57.386 58.100 -0.616 0.000 1.089 511 Y CB 2.135 40.141 38.460 -0.756 0.000 1.192 511 Y HN 0.473 nan 8.280 nan 0.000 0.454 512 T N 5.466 119.425 114.554 -0.991 0.000 2.833 512 T HA 0.331 4.681 4.350 -0.000 0.000 0.297 512 T C -0.451 173.680 174.700 -0.949 0.000 1.015 512 T CA -0.754 60.890 62.100 -0.761 0.000 0.963 512 T CB 0.395 69.043 68.868 -0.368 0.000 0.955 512 T HN 0.728 nan 8.240 nan 0.000 0.449 513 S N 4.266 119.474 115.700 -0.820 0.000 2.608 513 S HA 0.336 4.806 4.470 -0.000 0.000 0.261 513 S C 0.506 174.992 174.600 -0.190 0.000 1.314 513 S CA -0.759 57.199 58.200 -0.404 0.000 0.992 513 S CB 0.411 63.564 63.200 -0.079 0.000 0.935 513 S HN 0.531 nan 8.310 nan 0.000 0.564 514 N N 0.000 118.659 118.700 -0.069 0.000 1.763 514 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 514 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 514 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 514 N HN 0.000 nan 8.380 nan 0.000 0.667