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 1ye9_1_O DATA FIRST_RESID 309 DATA SEQUENCE KLTGRDPDFH RRELWEAIEA GDFPEYELGF QLIPEEDEFK FDFDLLDPTK DATA SEQUENCE LIPEELVPVQ RVGKMVLNRN PDNFFAENEQ AAFHPGHIVP GLDFTNDPLL DATA SEQUENCE QGRLFSYTDT QISRLGGPNF HEIPINRPTC PYHNFQRDGM HRMGIDTNPA DATA SEQUENCE NYEPNSINDN WPRETPPGPK RGGFESYQER VEGNKVRERS PSFGEYYSHP DATA SEQUENCE RLFWLSQTPF EQRHIVDGFS FELSKVVRPY IRERVVDQLA HIDLTLAQAV DATA SEQUENCE AKNLGI 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 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K C 0.000 176.544 176.600 -0.093 0.000 0.988 309 K CA 0.000 56.237 56.287 -0.082 0.000 0.838 309 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 310 L N 2.273 123.423 121.223 -0.123 0.000 2.610 310 L HA 0.029 4.369 4.340 0.000 0.000 0.232 310 L C 2.625 179.427 176.870 -0.113 0.000 1.149 310 L CA 2.659 57.401 54.840 -0.165 0.000 0.872 310 L CB -0.585 41.296 42.059 -0.296 0.000 0.992 310 L HN 1.062 nan 8.230 nan 0.000 0.447 311 T N -3.477 111.028 114.554 -0.082 0.000 2.962 311 T HA -0.068 4.282 4.350 0.000 0.000 0.270 311 T C 1.754 176.429 174.700 -0.041 0.000 1.088 311 T CA 1.262 63.329 62.100 -0.056 0.000 1.127 311 T CB -0.154 68.691 68.868 -0.038 0.000 0.883 311 T HN 0.373 nan 8.240 nan 0.000 0.493 312 G N 0.483 109.257 108.800 -0.045 0.000 2.497 312 G HA2 0.202 4.162 3.960 0.000 0.000 0.210 312 G HA3 0.202 4.162 3.960 0.000 0.000 0.210 312 G C 1.977 176.855 174.900 -0.037 0.000 1.177 312 G CA 0.804 45.883 45.100 -0.035 0.000 0.822 312 G HN 0.701 nan 8.290 nan 0.000 0.550 313 R N 0.260 120.728 120.500 -0.053 0.000 2.088 313 R HA -0.015 4.325 4.340 0.000 0.000 0.232 313 R C 0.928 177.209 176.300 -0.031 0.000 1.136 313 R CA 1.962 58.032 56.100 -0.050 0.000 0.926 313 R CB -1.110 29.142 30.300 -0.080 0.000 0.837 313 R HN 0.410 nan 8.270 nan 0.000 0.429 314 D N -1.346 119.033 120.400 -0.036 0.000 2.402 314 D HA 0.298 4.938 4.640 0.000 0.000 0.252 314 D C -2.218 174.098 176.300 0.027 0.000 1.294 314 D CA -2.253 51.761 54.000 0.023 0.000 0.948 314 D CB 1.953 42.820 40.800 0.112 0.000 1.202 314 D HN 0.061 nan 8.370 nan 0.000 0.561 315 P HA 0.040 nan 4.420 nan 0.000 0.229 315 P C 0.035 177.332 177.300 -0.005 0.000 1.160 315 P CA 0.598 63.690 63.100 -0.015 0.000 0.777 315 P CB 0.571 32.258 31.700 -0.022 0.000 0.814 316 D N -1.668 118.748 120.400 0.027 0.000 2.402 316 D HA 0.085 4.725 4.640 0.000 0.000 0.216 316 D C 1.347 177.703 176.300 0.093 0.000 1.128 316 D CA -0.488 53.529 54.000 0.029 0.000 0.833 316 D CB -0.456 40.338 40.800 -0.010 0.000 0.971 316 D HN 0.079 nan 8.370 nan 0.000 0.503 317 F N 2.109 122.037 119.950 -0.036 0.000 2.024 317 F HA -0.365 4.162 4.527 0.000 0.000 0.296 317 F C 2.272 178.157 175.800 0.141 0.000 1.137 317 F CA 2.074 60.090 58.000 0.027 0.000 1.200 317 F CB -0.173 38.829 39.000 0.003 0.000 0.954 317 F HN 0.138 nan 8.300 nan 0.000 0.497 318 H N -1.133 117.981 119.070 0.074 0.000 2.390 318 H HA -0.228 4.328 4.556 0.000 0.000 0.298 318 H C 2.333 177.650 175.328 -0.018 0.000 1.106 318 H CA 1.169 57.205 56.048 -0.019 0.000 1.297 318 H CB -0.280 29.530 29.762 0.079 0.000 1.375 318 H HN 0.312 nan 8.280 nan 0.000 0.509 319 R N 1.421 122.011 120.500 0.149 0.000 2.075 319 R HA -0.108 4.232 4.340 0.000 0.000 0.232 319 R C 2.483 178.854 176.300 0.119 0.000 1.126 319 R CA 1.284 57.466 56.100 0.137 0.000 0.963 319 R CB -0.058 30.302 30.300 0.101 0.000 0.858 319 R HN 0.200 nan 8.270 nan 0.000 0.435 320 R N 0.595 121.118 120.500 0.039 0.000 2.061 320 R HA -0.118 4.222 4.340 0.000 0.000 0.230 320 R C 2.017 178.331 176.300 0.023 0.000 1.140 320 R CA 1.782 57.895 56.100 0.022 0.000 0.940 320 R CB -0.289 30.001 30.300 -0.017 0.000 0.839 320 R HN 0.332 nan 8.270 nan 0.000 0.429 321 E N 0.501 120.607 120.200 -0.156 0.000 2.086 321 E HA -0.251 4.099 4.350 0.000 0.000 0.200 321 E C 2.026 178.625 176.600 -0.002 0.000 1.012 321 E CA 1.654 57.954 56.400 -0.167 0.000 0.812 321 E CB -0.184 29.277 29.700 -0.398 0.000 0.743 321 E HN 0.242 nan 8.360 nan 0.000 0.453 322 L N 0.570 121.825 121.223 0.053 0.000 2.083 322 L HA -0.161 4.179 4.340 0.000 0.000 0.209 322 L C 2.028 178.991 176.870 0.155 0.000 1.083 322 L CA 1.686 56.588 54.840 0.102 0.000 0.752 322 L CB -0.516 41.618 42.059 0.125 0.000 0.899 322 L HN 0.319 nan 8.230 nan 0.000 0.433 323 W N 0.410 121.724 121.300 0.023 0.000 2.418 323 W HA -0.129 4.531 4.660 0.000 0.000 0.292 323 W C 2.086 178.628 176.519 0.037 0.000 1.213 323 W CA 1.564 58.932 57.345 0.040 0.000 1.283 323 W CB 0.094 29.581 29.460 0.046 0.000 1.119 323 W HN 0.307 nan 8.180 nan 0.000 0.542 324 E N 0.290 120.660 120.200 0.283 0.000 2.046 324 E HA -0.106 4.244 4.350 0.000 0.000 0.190 324 E C 2.493 179.145 176.600 0.086 0.000 0.982 324 E CA 1.462 57.977 56.400 0.193 0.000 0.800 324 E CB -0.449 29.340 29.700 0.149 0.000 0.756 324 E HN 0.102 nan 8.360 nan 0.000 0.449 325 A N 1.002 123.861 122.820 0.064 0.000 1.915 325 A HA -0.285 4.035 4.320 0.000 0.000 0.220 325 A C 2.171 179.803 177.584 0.079 0.000 1.198 325 A CA 1.876 53.946 52.037 0.055 0.000 0.647 325 A CB -0.924 18.106 19.000 0.051 0.000 0.825 325 A HN 0.275 nan 8.150 nan 0.000 0.456 326 I N -1.248 119.341 120.570 0.032 0.000 2.252 326 I HA -0.187 3.983 4.170 0.000 0.000 0.245 326 I C 2.539 178.671 176.117 0.025 0.000 1.102 326 I CA 1.135 62.453 61.300 0.031 0.000 1.385 326 I CB -0.383 37.511 38.000 -0.178 0.000 1.064 326 I HN 0.237 nan 8.210 nan 0.000 0.414 327 E N 1.190 121.330 120.200 -0.099 0.000 2.068 327 E HA -0.304 4.046 4.350 0.000 0.000 0.207 327 E C 2.281 178.911 176.600 0.050 0.000 1.032 327 E CA 2.041 58.422 56.400 -0.033 0.000 0.839 327 E CB -0.542 29.175 29.700 0.028 0.000 0.758 327 E HN 0.501 nan 8.360 nan 0.000 0.457 328 A N -1.184 121.667 122.820 0.052 0.000 2.019 328 A HA 0.038 4.358 4.320 0.000 0.000 0.219 328 A C 1.923 179.507 177.584 -0.001 0.000 1.164 328 A CA 2.391 54.445 52.037 0.029 0.000 0.644 328 A CB -0.316 18.695 19.000 0.017 0.000 0.805 328 A HN 0.447 nan 8.150 nan 0.000 0.449 329 G N -0.766 108.056 108.800 0.036 0.000 2.253 329 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 329 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 329 G C -0.176 174.350 174.900 -0.624 0.000 0.997 329 G CA 0.143 45.099 45.100 -0.239 0.000 0.640 329 G HN 0.608 nan 8.290 nan 0.000 0.496 330 D N 1.984 122.241 120.400 -0.239 0.000 2.545 330 D HA 0.245 4.885 4.640 0.000 0.000 0.227 330 D C 0.439 176.746 176.300 0.011 0.000 1.150 330 D CA -0.077 53.804 54.000 -0.198 0.000 1.046 330 D CB -0.783 39.961 40.800 -0.094 0.000 1.098 330 D HN 0.425 nan 8.370 nan 0.000 0.502 331 F N 1.408 121.333 119.950 -0.042 0.000 2.578 331 F HA 0.096 4.623 4.527 0.000 0.000 0.381 331 F C -1.369 174.402 175.800 -0.049 0.000 1.069 331 F CA -2.016 55.961 58.000 -0.038 0.000 1.231 331 F CB -0.150 38.831 39.000 -0.032 0.000 1.086 331 F HN -0.041 nan 8.300 nan 0.000 0.564 332 P HA 0.075 nan 4.420 nan 0.000 0.268 332 P C -1.048 176.222 177.300 -0.051 0.000 1.205 332 P CA 0.094 63.199 63.100 0.007 0.000 0.771 332 P CB 0.624 32.400 31.700 0.127 0.000 0.858 333 E N 1.607 121.622 120.200 -0.310 0.000 2.288 333 E HA 0.466 4.816 4.350 0.000 0.000 0.268 333 E C -1.164 175.107 176.600 -0.549 0.000 0.885 333 E CA -0.576 55.688 56.400 -0.226 0.000 0.767 333 E CB 1.647 31.282 29.700 -0.109 0.000 1.220 333 E HN 0.383 nan 8.360 nan 0.000 0.427 334 Y N 0.235 120.549 120.300 0.023 0.000 2.457 334 Y HA 0.231 4.781 4.550 0.000 0.000 0.343 334 Y C -0.310 175.599 175.900 0.015 0.000 0.994 334 Y CA -0.853 57.258 58.100 0.019 0.000 1.031 334 Y CB 2.111 40.584 38.460 0.021 0.000 1.246 334 Y HN 0.443 nan 8.280 nan 0.000 0.449 335 E N 3.227 123.510 120.200 0.140 0.000 2.081 335 E HA 0.332 4.682 4.350 0.000 0.000 0.276 335 E C -1.402 175.251 176.600 0.089 0.000 0.950 335 E CA -0.967 55.481 56.400 0.080 0.000 0.776 335 E CB 0.888 30.609 29.700 0.035 0.000 1.094 335 E HN 0.598 nan 8.360 nan 0.000 0.402 336 L N 4.538 125.802 121.223 0.068 0.000 2.361 336 L HA 0.457 4.797 4.340 0.000 0.000 0.278 336 L C -0.194 176.683 176.870 0.011 0.000 1.113 336 L CA 0.519 55.405 54.840 0.075 0.000 0.849 336 L CB 0.811 42.922 42.059 0.086 0.000 1.155 336 L HN 0.490 nan 8.230 nan 0.000 0.452 337 G N 4.982 113.837 108.800 0.091 0.000 2.591 337 G HA2 0.520 4.480 3.960 0.000 0.000 0.306 337 G HA3 0.520 4.480 3.960 0.000 0.000 0.306 337 G C -1.385 173.699 174.900 0.307 0.000 1.334 337 G CA -0.577 44.558 45.100 0.059 0.000 0.981 337 G HN 0.512 nan 8.290 nan 0.000 0.491 338 F N 0.515 120.473 119.950 0.013 0.000 2.443 338 F HA 0.373 4.900 4.527 0.000 0.000 0.335 338 F C 0.629 176.435 175.800 0.010 0.000 1.104 338 F CA -0.982 57.023 58.000 0.007 0.000 1.013 338 F CB 2.170 41.171 39.000 0.001 0.000 1.136 338 F HN 0.104 nan 8.300 nan 0.000 0.470 339 Q N 4.166 124.077 119.800 0.185 0.000 2.274 339 Q HA 0.503 4.843 4.340 0.000 0.000 0.256 339 Q C -0.986 175.063 176.000 0.082 0.000 0.927 339 Q CA -0.426 55.443 55.803 0.111 0.000 0.939 339 Q CB 2.206 30.983 28.738 0.065 0.000 1.201 339 Q HN 0.551 nan 8.270 nan 0.000 0.426 340 L N 4.168 125.445 121.223 0.090 0.000 2.365 340 L HA 0.631 4.971 4.340 0.000 0.000 0.273 340 L C -0.742 176.161 176.870 0.056 0.000 1.000 340 L CA -0.733 54.147 54.840 0.066 0.000 0.819 340 L CB 1.595 43.710 42.059 0.094 0.000 1.284 340 L HN 0.545 nan 8.230 nan 0.000 0.418 341 I N 3.289 123.876 120.570 0.028 0.000 2.534 341 I HA 0.323 4.493 4.170 0.000 0.000 0.286 341 I C -2.203 173.926 176.117 0.021 0.000 1.094 341 I CA -1.533 59.796 61.300 0.048 0.000 1.055 341 I CB 2.108 40.136 38.000 0.046 0.000 1.225 341 I HN 0.365 nan 8.210 nan 0.000 0.435 342 P HA 0.029 nan 4.420 nan 0.000 0.265 342 P C 0.836 178.142 177.300 0.011 0.000 1.187 342 P CA -0.073 63.038 63.100 0.018 0.000 0.766 342 P CB 0.797 32.515 31.700 0.031 0.000 0.820 343 E N 2.616 122.812 120.200 -0.007 0.000 2.136 343 E HA -0.329 4.021 4.350 0.000 0.000 0.202 343 E C 1.501 178.123 176.600 0.038 0.000 1.019 343 E CA 1.851 58.251 56.400 -0.001 0.000 0.819 343 E CB -0.020 29.691 29.700 0.018 0.000 0.739 343 E HN 0.607 nan 8.360 nan 0.000 0.458 344 E N 0.040 120.277 120.200 0.062 0.000 2.347 344 E HA -0.186 4.164 4.350 0.000 0.000 0.196 344 E C 0.816 177.477 176.600 0.102 0.000 1.008 344 E CA 1.166 57.624 56.400 0.097 0.000 0.852 344 E CB -0.073 29.678 29.700 0.085 0.000 0.783 344 E HN 0.301 nan 8.360 nan 0.000 0.505 345 D N 1.620 122.066 120.400 0.076 0.000 2.371 345 D HA -0.085 4.555 4.640 0.000 0.000 0.221 345 D C 1.489 177.857 176.300 0.115 0.000 0.986 345 D CA 0.496 54.554 54.000 0.097 0.000 0.899 345 D CB -0.150 40.725 40.800 0.125 0.000 0.902 345 D HN 0.431 nan 8.370 nan 0.000 0.530 346 E N -0.380 119.805 120.200 -0.025 0.000 2.217 346 E HA -0.261 4.089 4.350 0.000 0.000 0.219 346 E C 0.583 176.939 176.600 -0.408 0.000 1.070 346 E CA 1.477 57.669 56.400 -0.347 0.000 0.889 346 E CB -0.102 29.169 29.700 -0.714 0.000 0.768 346 E HN 0.340 nan 8.360 nan 0.000 0.465 347 F N -0.793 119.226 119.950 0.114 0.000 2.639 347 F HA 0.279 4.806 4.527 0.000 0.000 0.302 347 F C 1.031 176.862 175.800 0.052 0.000 1.097 347 F CA -0.153 57.900 58.000 0.088 0.000 1.294 347 F CB 0.514 39.547 39.000 0.054 0.000 1.027 347 F HN -0.225 nan 8.300 nan 0.000 0.550 348 K N 0.594 121.074 120.400 0.133 0.000 2.665 348 K HA 0.162 4.482 4.320 0.000 0.000 0.214 348 K C -0.741 175.612 176.600 -0.411 0.000 1.032 348 K CA 0.192 56.396 56.287 -0.138 0.000 1.198 348 K CB -0.126 32.201 32.500 -0.287 0.000 0.941 348 K HN 0.124 nan 8.250 nan 0.000 0.491 349 F N -1.202 118.638 119.950 -0.183 0.000 2.593 349 F HA 0.141 4.668 4.527 0.000 0.000 0.320 349 F C 1.061 176.675 175.800 -0.310 0.000 1.060 349 F CA -1.085 56.689 58.000 -0.376 0.000 0.940 349 F CB 1.440 39.956 39.000 -0.807 0.000 1.268 349 F HN -0.161 nan 8.300 nan 0.000 0.475 350 D N 0.826 121.192 120.400 -0.057 0.000 2.354 350 D HA -0.067 4.573 4.640 0.000 0.000 0.216 350 D C -0.406 176.008 176.300 0.189 0.000 0.970 350 D CA 1.526 55.587 54.000 0.102 0.000 0.905 350 D CB -0.150 40.800 40.800 0.250 0.000 0.903 350 D HN 0.255 nan 8.370 nan 0.000 0.508 351 F N -2.144 117.901 119.950 0.159 0.000 2.779 351 F HA 0.393 4.920 4.527 0.000 0.000 0.316 351 F C -0.983 174.804 175.800 -0.022 0.000 1.164 351 F CA -1.676 56.342 58.000 0.030 0.000 0.924 351 F CB 0.742 39.719 39.000 -0.038 0.000 1.348 351 F HN -0.424 nan 8.300 nan 0.000 0.467 352 D N 1.815 122.377 120.400 0.270 0.000 2.277 352 D HA 0.240 4.880 4.640 0.000 0.000 0.249 352 D C 1.005 177.340 176.300 0.058 0.000 1.134 352 D CA -0.112 53.937 54.000 0.082 0.000 0.863 352 D CB 1.536 42.333 40.800 -0.006 0.000 1.143 352 D HN 0.750 nan 8.370 nan 0.000 0.458 353 L N 3.461 124.671 121.223 -0.022 0.000 2.187 353 L HA -0.146 4.194 4.340 0.000 0.000 0.213 353 L C 1.845 178.666 176.870 -0.083 0.000 1.100 353 L CA 0.857 55.662 54.840 -0.058 0.000 0.765 353 L CB -0.007 41.938 42.059 -0.190 0.000 0.904 353 L HN 0.499 nan 8.230 nan 0.000 0.437 354 L N -0.844 120.337 121.223 -0.068 0.000 2.612 354 L HA 0.055 4.395 4.340 0.000 0.000 0.230 354 L C 0.279 177.093 176.870 -0.092 0.000 1.140 354 L CA -0.162 54.682 54.840 0.007 0.000 0.896 354 L CB -0.322 41.848 42.059 0.185 0.000 1.065 354 L HN 0.096 nan 8.230 nan 0.000 0.447 355 D N 1.554 121.651 120.400 -0.505 0.000 2.373 355 D HA 0.159 4.799 4.640 0.000 0.000 0.227 355 D C -1.690 174.379 176.300 -0.385 0.000 1.091 355 D CA -2.343 51.151 54.000 -0.842 0.000 0.840 355 D CB 1.740 41.650 40.800 -1.484 0.000 1.060 355 D HN -0.117 nan 8.370 nan 0.000 0.502 356 P HA -0.013 nan 4.420 nan 0.000 0.245 356 P C 0.824 178.032 177.300 -0.154 0.000 1.212 356 P CA 0.529 63.551 63.100 -0.130 0.000 0.774 356 P CB -0.102 31.573 31.700 -0.042 0.000 0.999 357 T N -3.948 110.491 114.554 -0.193 0.000 3.144 357 T HA 0.224 4.574 4.350 0.000 0.000 0.249 357 T C 0.536 175.064 174.700 -0.288 0.000 1.089 357 T CA -0.105 61.887 62.100 -0.181 0.000 0.989 357 T CB -0.275 68.518 68.868 -0.124 0.000 0.992 357 T HN -0.018 nan 8.240 nan 0.000 0.540 358 K N 1.576 121.728 120.400 -0.413 0.000 2.507 358 K HA 0.544 4.864 4.320 0.000 0.000 0.252 358 K C -0.775 175.508 176.600 -0.529 0.000 0.943 358 K CA -1.005 54.865 56.287 -0.695 0.000 0.808 358 K CB 2.040 33.874 32.500 -1.109 0.000 1.142 358 K HN 0.274 nan 8.250 nan 0.000 0.426 359 L N 1.073 122.143 121.223 -0.255 0.000 2.439 359 L HA 0.570 4.910 4.340 0.000 0.000 0.261 359 L C -0.393 176.393 176.870 -0.139 0.000 1.153 359 L CA -0.193 54.572 54.840 -0.126 0.000 0.808 359 L CB 0.417 42.483 42.059 0.012 0.000 1.126 359 L HN 0.485 nan 8.230 nan 0.000 0.460 360 I N 2.663 123.227 120.570 -0.010 0.000 2.297 360 I HA 0.334 4.504 4.170 0.000 0.000 0.291 360 I C -1.995 174.212 176.117 0.149 0.000 1.033 360 I CA -1.731 59.656 61.300 0.144 0.000 1.253 360 I CB 0.997 39.036 38.000 0.066 0.000 1.396 360 I HN 0.548 nan 8.210 nan 0.000 0.476 361 P HA 0.068 nan 4.420 nan 0.000 0.271 361 P C 0.365 177.745 177.300 0.133 0.000 1.220 361 P CA -0.125 63.064 63.100 0.147 0.000 0.768 361 P CB 0.583 32.380 31.700 0.163 0.000 0.848 362 E N 2.940 123.197 120.200 0.094 0.000 2.085 362 E HA -0.232 4.118 4.350 0.000 0.000 0.194 362 E C 1.486 178.135 176.600 0.082 0.000 0.994 362 E CA 1.236 57.685 56.400 0.082 0.000 0.801 362 E CB -0.115 29.623 29.700 0.063 0.000 0.743 362 E HN 0.623 nan 8.360 nan 0.000 0.453 363 E N 1.277 121.522 120.200 0.074 0.000 2.265 363 E HA -0.157 4.193 4.350 0.000 0.000 0.196 363 E C 2.115 178.763 176.600 0.080 0.000 0.996 363 E CA 0.737 57.175 56.400 0.064 0.000 0.832 363 E CB -0.402 29.327 29.700 0.048 0.000 0.756 363 E HN 0.341 nan 8.360 nan 0.000 0.491 364 L N 0.495 121.791 121.223 0.121 0.000 2.121 364 L HA 0.045 4.385 4.340 0.000 0.000 0.200 364 L C 0.809 177.773 176.870 0.156 0.000 1.077 364 L CA 0.512 55.440 54.840 0.146 0.000 0.766 364 L CB 0.210 42.411 42.059 0.238 0.000 0.931 364 L HN -0.117 nan 8.230 nan 0.000 0.452 365 V N 1.369 121.393 119.914 0.183 0.000 2.313 365 V HA 0.306 4.426 4.120 0.000 0.000 0.278 365 V C -2.280 173.878 176.094 0.107 0.000 1.017 365 V CA -1.768 60.621 62.300 0.149 0.000 0.823 365 V CB 0.756 32.675 31.823 0.160 0.000 1.010 365 V HN 0.047 nan 8.190 nan 0.000 0.443 366 P HA 0.139 nan 4.420 nan 0.000 0.272 366 P C -0.243 177.101 177.300 0.074 0.000 1.223 366 P CA -0.079 63.063 63.100 0.070 0.000 0.784 366 P CB 1.285 33.018 31.700 0.055 0.000 0.923 367 V N 3.766 123.721 119.914 0.068 0.000 2.381 367 V HA 0.030 4.150 4.120 0.000 0.000 0.257 367 V C 1.083 177.212 176.094 0.058 0.000 1.057 367 V CA 0.330 62.675 62.300 0.075 0.000 1.013 367 V CB -0.825 31.040 31.823 0.070 0.000 1.069 367 V HN 0.506 nan 8.190 nan 0.000 0.484 368 Q N 4.698 124.536 119.800 0.063 0.000 2.381 368 Q HA 0.189 4.529 4.340 0.000 0.000 0.243 368 Q C 0.429 176.409 176.000 -0.033 0.000 1.154 368 Q CA -0.438 55.376 55.803 0.018 0.000 0.899 368 Q CB 0.171 28.920 28.738 0.018 0.000 1.396 368 Q HN 0.770 nan 8.270 nan 0.000 0.485 369 R N 0.651 121.134 120.500 -0.029 0.000 2.669 369 R HA -0.150 4.190 4.340 0.000 0.000 0.283 369 R C -0.144 176.082 176.300 -0.123 0.000 0.851 369 R CA 0.164 56.231 56.100 -0.055 0.000 1.126 369 R CB -0.136 30.143 30.300 -0.034 0.000 0.883 369 R HN 0.361 nan 8.270 nan 0.000 0.418 370 V N 1.388 121.192 119.914 -0.182 0.000 3.350 370 V HA 0.395 4.515 4.120 0.000 0.000 0.246 370 V C 0.750 176.729 176.094 -0.192 0.000 1.363 370 V CA 1.038 63.166 62.300 -0.287 0.000 1.162 370 V CB 1.067 32.481 31.823 -0.681 0.000 0.947 370 V HN 1.038 nan 8.190 nan 0.000 0.454 371 G N -0.141 108.586 108.800 -0.121 0.000 2.623 371 G HA2 0.542 4.502 3.960 0.000 0.000 0.290 371 G HA3 0.542 4.502 3.960 0.000 0.000 0.290 371 G C -1.819 173.073 174.900 -0.013 0.000 1.437 371 G CA -0.533 44.529 45.100 -0.062 0.000 0.798 371 G HN 0.038 nan 8.290 nan 0.000 0.488 372 K N -0.192 120.212 120.400 0.008 0.000 2.324 372 K HA 0.754 5.074 4.320 0.000 0.000 0.253 372 K C -0.584 176.050 176.600 0.057 0.000 0.932 372 K CA -0.842 55.465 56.287 0.034 0.000 0.799 372 K CB 1.982 34.494 32.500 0.020 0.000 1.154 372 K HN 0.643 nan 8.250 nan 0.000 0.425 373 M N 4.206 123.866 119.600 0.100 0.000 2.464 373 M HA 0.497 4.977 4.480 0.000 0.000 0.308 373 M C -1.839 174.545 176.300 0.141 0.000 1.127 373 M CA -0.706 54.661 55.300 0.113 0.000 0.913 373 M CB 1.975 34.651 32.600 0.127 0.000 1.689 373 M HN 0.359 nan 8.290 nan 0.000 0.445 374 V N 4.585 124.560 119.914 0.100 0.000 2.638 374 V HA 0.501 4.621 4.120 0.000 0.000 0.306 374 V C -1.128 174.991 176.094 0.042 0.000 1.052 374 V CA -0.774 61.586 62.300 0.100 0.000 0.885 374 V CB 1.783 33.666 31.823 0.098 0.000 0.999 374 V HN 0.747 nan 8.190 nan 0.000 0.424 375 L N 5.210 126.465 121.223 0.054 0.000 2.264 375 L HA 0.497 4.838 4.340 0.000 0.000 0.287 375 L C 0.648 177.369 176.870 -0.248 0.000 1.039 375 L CA 0.175 54.992 54.840 -0.039 0.000 0.829 375 L CB 0.918 43.011 42.059 0.056 0.000 1.211 375 L HN 0.882 nan 8.230 nan 0.000 0.427 376 N N 1.846 120.277 118.700 -0.448 0.000 2.160 376 N HA 0.137 4.877 4.740 0.000 0.000 0.226 376 N C 0.105 175.183 175.510 -0.721 0.000 1.256 376 N CA -0.315 52.111 53.050 -1.039 0.000 0.890 376 N CB 0.603 38.403 38.487 -1.144 0.000 1.116 376 N HN 0.400 nan 8.380 nan 0.000 0.517 377 R N 0.634 120.884 120.500 -0.417 0.000 2.531 377 R HA 0.280 4.620 4.340 0.000 0.000 0.293 377 R C -1.137 174.987 176.300 -0.293 0.000 1.124 377 R CA -0.539 55.369 56.100 -0.321 0.000 0.945 377 R CB 0.643 30.808 30.300 -0.226 0.000 1.195 377 R HN 0.013 nan 8.270 nan 0.000 0.433 378 N N 4.274 122.709 118.700 -0.442 0.000 2.329 378 N HA 0.048 4.788 4.740 0.000 0.000 0.237 378 N C -2.098 173.283 175.510 -0.215 0.000 1.258 378 N CA -0.427 52.293 53.050 -0.551 0.000 0.866 378 N CB 0.341 37.856 38.487 -1.620 0.000 1.102 378 N HN 0.440 nan 8.380 nan 0.000 0.440 379 P HA 0.069 nan 4.420 nan 0.000 0.272 379 P C 0.022 177.431 177.300 0.181 0.000 1.254 379 P CA -0.123 63.030 63.100 0.089 0.000 0.795 379 P CB 1.007 32.789 31.700 0.137 0.000 1.022 380 D N -1.097 119.388 120.400 0.143 0.000 2.269 380 D HA -0.009 4.631 4.640 0.000 0.000 0.220 380 D C 0.573 176.994 176.300 0.203 0.000 0.962 380 D CA 1.213 55.313 54.000 0.165 0.000 0.884 380 D CB 0.126 40.985 40.800 0.098 0.000 1.023 380 D HN 0.392 nan 8.370 nan 0.000 0.484 381 N N -0.096 118.709 118.700 0.175 0.000 2.399 381 N HA 0.014 4.754 4.740 0.000 0.000 0.280 381 N C 0.216 175.862 175.510 0.226 0.000 1.008 381 N CA -0.340 52.831 53.050 0.202 0.000 0.894 381 N CB 1.624 40.218 38.487 0.179 0.000 1.273 381 N HN -0.159 nan 8.380 nan 0.000 0.486 382 F N 4.603 124.634 119.950 0.134 0.000 2.043 382 F HA -0.223 4.304 4.527 0.000 0.000 0.297 382 F C 1.781 177.656 175.800 0.125 0.000 1.121 382 F CA 1.697 59.770 58.000 0.122 0.000 1.199 382 F CB -0.262 38.782 39.000 0.075 0.000 0.968 382 F HN 0.633 nan 8.300 nan 0.000 0.478 383 F N 0.943 121.089 119.950 0.327 0.000 2.065 383 F HA -0.210 4.317 4.527 0.000 0.000 0.298 383 F C 2.269 178.098 175.800 0.050 0.000 1.112 383 F CA 2.010 60.133 58.000 0.206 0.000 1.212 383 F CB -0.913 38.190 39.000 0.172 0.000 0.975 383 F HN 0.014 nan 8.300 nan 0.000 0.476 384 A N -0.963 121.936 122.820 0.131 0.000 2.014 384 A HA -0.091 4.229 4.320 0.000 0.000 0.218 384 A C 2.061 179.570 177.584 -0.125 0.000 1.163 384 A CA 1.824 53.874 52.037 0.022 0.000 0.652 384 A CB -0.519 18.576 19.000 0.159 0.000 0.808 384 A HN 0.603 nan 8.150 nan 0.000 0.449 385 E N -1.546 118.580 120.200 -0.124 0.000 2.279 385 E HA -0.038 4.313 4.350 0.000 0.000 0.199 385 E C 1.863 178.343 176.600 -0.201 0.000 0.893 385 E CA 0.209 56.535 56.400 -0.123 0.000 0.978 385 E CB -0.039 29.629 29.700 -0.054 0.000 0.964 385 E HN 0.496 nan 8.360 nan 0.000 0.486 386 N N 1.474 119.957 118.700 -0.361 0.000 2.048 386 N HA -0.209 4.531 4.740 0.000 0.000 0.193 386 N C 1.782 177.068 175.510 -0.373 0.000 1.061 386 N CA 1.750 54.502 53.050 -0.496 0.000 0.849 386 N CB -0.222 37.515 38.487 -1.251 0.000 1.044 386 N HN -0.073 nan 8.380 nan 0.000 0.429 387 E N 0.667 120.591 120.200 -0.460 0.000 2.070 387 E HA -0.163 4.187 4.350 0.000 0.000 0.197 387 E C 1.808 178.232 176.600 -0.294 0.000 1.004 387 E CA 1.627 57.857 56.400 -0.283 0.000 0.805 387 E CB -0.292 29.247 29.700 -0.269 0.000 0.744 387 E HN 0.533 nan 8.360 nan 0.000 0.451 388 Q N -0.632 118.925 119.800 -0.406 0.000 2.403 388 Q HA 0.253 4.593 4.340 0.000 0.000 0.203 388 Q C -0.096 175.825 176.000 -0.132 0.000 0.932 388 Q CA 0.182 55.812 55.803 -0.290 0.000 0.945 388 Q CB 0.403 28.941 28.738 -0.333 0.000 1.045 388 Q HN 0.234 nan 8.270 nan 0.000 0.511 389 A N 0.880 123.642 122.820 -0.096 0.000 2.462 389 A HA 0.469 4.789 4.320 0.000 0.000 0.243 389 A C -0.157 177.437 177.584 0.017 0.000 1.076 389 A CA 0.188 52.186 52.037 -0.065 0.000 0.773 389 A CB 0.280 19.274 19.000 -0.010 0.000 1.010 389 A HN 0.269 nan 8.150 nan 0.000 0.493 390 A N 2.494 125.284 122.820 -0.050 0.000 2.360 390 A HA 0.652 4.972 4.320 0.000 0.000 0.309 390 A C -0.727 176.895 177.584 0.064 0.000 1.311 390 A CA -0.422 51.657 52.037 0.071 0.000 0.805 390 A CB 0.072 19.109 19.000 0.062 0.000 1.144 390 A HN 0.636 nan 8.150 nan 0.000 0.486 391 F N 1.276 121.291 119.950 0.107 0.000 2.408 391 F HA 0.522 5.049 4.527 0.000 0.000 0.344 391 F C 0.532 176.382 175.800 0.084 0.000 1.112 391 F CA 0.099 58.160 58.000 0.103 0.000 1.096 391 F CB 1.428 40.452 39.000 0.041 0.000 1.129 391 F HN 0.742 nan 8.300 nan 0.000 0.486 392 H N 4.539 123.587 119.070 -0.038 0.000 3.181 392 H HA 0.269 4.825 4.556 0.000 0.000 0.331 392 H C -2.263 172.819 175.328 -0.409 0.000 0.988 392 H CA -1.897 53.920 56.048 -0.385 0.000 1.449 392 H CB 2.195 31.662 29.762 -0.492 0.000 1.749 392 H HN 0.197 nan 8.280 nan 0.000 0.501 393 P HA -0.117 nan 4.420 nan 0.000 0.224 393 P C 1.237 178.404 177.300 -0.221 0.000 1.142 393 P CA 1.506 64.309 63.100 -0.494 0.000 0.778 393 P CB 0.056 31.416 31.700 -0.566 0.000 0.764 394 G N -1.502 107.072 108.800 -0.376 0.000 2.744 394 G HA2 -0.142 3.818 3.960 0.000 0.000 0.211 394 G HA3 -0.142 3.818 3.960 0.000 0.000 0.211 394 G C 0.510 175.655 174.900 0.408 0.000 1.143 394 G CA -0.063 45.158 45.100 0.202 0.000 0.788 394 G HN 0.433 nan 8.290 nan 0.000 0.534 395 H N 0.920 120.127 119.070 0.229 0.000 3.045 395 H HA 0.300 4.856 4.556 0.000 0.000 0.254 395 H C 0.829 176.199 175.328 0.071 0.000 1.747 395 H CA -0.738 55.390 56.048 0.133 0.000 1.444 395 H CB -0.068 29.765 29.762 0.118 0.000 1.778 395 H HN 0.388 nan 8.280 nan 0.000 0.544 396 I N -0.818 119.850 120.570 0.164 0.000 3.861 396 I HA 0.716 4.886 4.170 0.000 0.000 0.262 396 I C -0.327 175.821 176.117 0.052 0.000 1.269 396 I CA -1.291 60.050 61.300 0.069 0.000 1.140 396 I CB 1.810 39.797 38.000 -0.022 0.000 1.424 396 I HN 0.069 nan 8.210 nan 0.000 0.527 397 V N -4.005 115.982 119.914 0.123 0.000 3.147 397 V HA 0.508 4.628 4.120 0.000 0.000 0.299 397 V C -2.960 173.310 176.094 0.293 0.000 1.302 397 V CA -1.996 60.417 62.300 0.188 0.000 1.015 397 V CB 0.788 32.672 31.823 0.101 0.000 1.086 397 V HN 0.607 nan 8.190 nan 0.000 0.437 398 P HA 0.324 nan 4.420 nan 0.000 0.260 398 P C 1.007 178.312 177.300 0.008 0.000 1.172 398 P CA 2.153 65.300 63.100 0.079 0.000 0.760 398 P CB 0.385 32.123 31.700 0.063 0.000 0.773 399 G N 1.954 110.707 108.800 -0.080 0.000 2.352 399 G HA2 -0.156 3.804 3.960 0.000 0.000 0.204 399 G HA3 -0.156 3.804 3.960 0.000 0.000 0.204 399 G C -0.219 174.639 174.900 -0.069 0.000 1.004 399 G CA -0.417 44.649 45.100 -0.057 0.000 0.648 399 G HN 0.451 nan 8.290 nan 0.000 0.491 400 L N 0.336 121.527 121.223 -0.054 0.000 2.332 400 L HA 0.955 5.295 4.340 0.000 0.000 0.269 400 L C -0.184 176.599 176.870 -0.145 0.000 1.016 400 L CA -0.986 53.794 54.840 -0.100 0.000 0.809 400 L CB 1.780 43.791 42.059 -0.080 0.000 1.280 400 L HN 0.115 nan 8.230 nan 0.000 0.447 401 D N -1.100 119.147 120.400 -0.255 0.000 2.710 401 D HA 0.426 5.066 4.640 0.000 0.000 0.276 401 D C -1.314 174.757 176.300 -0.382 0.000 1.267 401 D CA -0.397 53.376 54.000 -0.380 0.000 0.772 401 D CB 1.484 42.187 40.800 -0.160 0.000 1.299 401 D HN 0.126 nan 8.370 nan 0.000 0.421 402 F N -0.216 119.790 119.950 0.093 0.000 2.377 402 F HA 0.672 5.199 4.527 0.000 0.000 0.335 402 F C 1.453 177.276 175.800 0.039 0.000 1.099 402 F CA -0.410 57.618 58.000 0.046 0.000 1.072 402 F CB 1.020 40.056 39.000 0.059 0.000 1.417 402 F HN 0.234 nan 8.300 nan 0.000 0.495 403 T N -3.123 111.587 114.554 0.260 0.000 2.716 403 T HA 0.328 4.678 4.350 0.000 0.000 0.286 403 T C -0.180 174.609 174.700 0.148 0.000 1.052 403 T CA -0.949 61.246 62.100 0.158 0.000 1.024 403 T CB 1.192 70.108 68.868 0.080 0.000 1.349 403 T HN 0.364 nan 8.240 nan 0.000 0.525 404 N N 1.426 120.198 118.700 0.120 0.000 2.421 404 N HA 0.087 4.827 4.740 0.000 0.000 0.201 404 N C -0.031 175.541 175.510 0.103 0.000 1.198 404 N CA -0.002 53.109 53.050 0.101 0.000 0.838 404 N CB -0.428 38.118 38.487 0.097 0.000 1.011 404 N HN 0.688 nan 8.380 nan 0.000 0.463 405 D N 2.501 122.968 120.400 0.111 0.000 2.455 405 D HA -0.057 4.583 4.640 0.000 0.000 0.265 405 D C -1.315 175.044 176.300 0.098 0.000 1.284 405 D CA -0.975 53.105 54.000 0.132 0.000 0.944 405 D CB 1.160 42.010 40.800 0.083 0.000 1.121 405 D HN 0.169 nan 8.370 nan 0.000 0.525 406 P HA -0.136 nan 4.420 nan 0.000 0.230 406 P C 1.468 178.788 177.300 0.034 0.000 1.158 406 P CA 0.062 63.183 63.100 0.035 0.000 0.769 406 P CB 0.441 32.127 31.700 -0.023 0.000 0.807 407 L N -0.030 121.230 121.223 0.062 0.000 2.068 407 L HA 0.002 4.342 4.340 0.000 0.000 0.204 407 L C 2.427 179.311 176.870 0.024 0.000 1.076 407 L CA 1.327 56.191 54.840 0.040 0.000 0.753 407 L CB -1.680 40.404 42.059 0.042 0.000 0.910 407 L HN -0.143 nan 8.230 nan 0.000 0.439 408 L N -0.711 120.521 121.223 0.015 0.000 2.046 408 L HA -0.196 4.144 4.340 0.000 0.000 0.208 408 L C 2.429 179.265 176.870 -0.057 0.000 1.077 408 L CA 1.655 56.483 54.840 -0.020 0.000 0.747 408 L CB -0.813 41.241 42.059 -0.009 0.000 0.896 408 L HN 0.328 nan 8.230 nan 0.000 0.432 409 Q N 0.212 119.987 119.800 -0.041 0.000 2.062 409 Q HA -0.209 4.131 4.340 0.000 0.000 0.209 409 Q C 2.141 178.118 176.000 -0.038 0.000 0.996 409 Q CA 2.105 57.868 55.803 -0.068 0.000 0.859 409 Q CB -1.093 27.626 28.738 -0.033 0.000 0.920 409 Q HN 0.706 nan 8.270 nan 0.000 0.415 410 G N 0.175 108.976 108.800 0.001 0.000 2.421 410 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 410 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 410 G C 1.560 176.533 174.900 0.121 0.000 1.143 410 G CA 0.381 45.507 45.100 0.042 0.000 0.784 410 G HN 0.245 nan 8.290 nan 0.000 0.541 411 R N -0.291 120.272 120.500 0.106 0.000 2.117 411 R HA -0.003 4.337 4.340 0.000 0.000 0.243 411 R C 2.555 179.004 176.300 0.248 0.000 1.143 411 R CA 0.946 57.181 56.100 0.225 0.000 0.968 411 R CB -0.380 30.018 30.300 0.163 0.000 0.863 411 R HN 0.345 nan 8.270 nan 0.000 0.444 412 L N -0.534 120.725 121.223 0.061 0.000 2.013 412 L HA -0.266 4.074 4.340 0.000 0.000 0.212 412 L C 2.321 179.381 176.870 0.316 0.000 1.073 412 L CA 1.615 56.491 54.840 0.061 0.000 0.753 412 L CB -0.588 41.369 42.059 -0.170 0.000 0.890 412 L HN 0.222 nan 8.230 nan 0.000 0.432 413 F N 0.136 120.140 119.950 0.090 0.000 2.102 413 F HA -0.248 4.279 4.527 0.000 0.000 0.298 413 F C 2.847 178.693 175.800 0.077 0.000 1.105 413 F CA 1.826 59.860 58.000 0.057 0.000 1.239 413 F CB -0.319 38.685 39.000 0.007 0.000 0.991 413 F HN -0.037 nan 8.300 nan 0.000 0.474 414 S N -0.618 115.171 115.700 0.148 0.000 2.356 414 S HA -0.240 4.230 4.470 0.000 0.000 0.223 414 S C 2.033 176.543 174.600 -0.150 0.000 1.032 414 S CA 1.585 59.729 58.200 -0.092 0.000 1.005 414 S CB -0.869 62.301 63.200 -0.050 0.000 0.867 414 S HN 0.560 nan 8.310 nan 0.000 0.449 415 Y N 1.309 121.708 120.300 0.165 0.000 2.403 415 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 415 Y C 2.921 178.624 175.900 -0.329 0.000 1.143 415 Y CA 1.307 59.582 58.100 0.291 0.000 1.257 415 Y CB -0.777 38.455 38.460 1.287 0.000 0.984 415 Y HN 0.265 nan 8.280 nan 0.000 0.550 416 T N -0.467 113.773 114.554 -0.523 0.000 2.668 416 T HA -0.186 4.164 4.350 0.000 0.000 0.258 416 T C 1.560 176.012 174.700 -0.413 0.000 1.051 416 T CA 1.663 63.446 62.100 -0.529 0.000 1.155 416 T CB -0.451 68.131 68.868 -0.477 0.000 0.864 416 T HN 0.418 nan 8.240 nan 0.000 0.413 417 D N 0.208 120.318 120.400 -0.484 0.000 2.106 417 D HA -0.139 4.501 4.640 0.000 0.000 0.191 417 D C 2.198 178.307 176.300 -0.318 0.000 0.997 417 D CA 1.974 55.709 54.000 -0.441 0.000 0.834 417 D CB -0.614 39.766 40.800 -0.701 0.000 0.956 417 D HN 0.279 nan 8.370 nan 0.000 0.448 418 T N -1.129 113.239 114.554 -0.311 0.000 2.822 418 T HA -0.192 4.158 4.350 0.000 0.000 0.270 418 T C 1.725 176.266 174.700 -0.264 0.000 1.064 418 T CA 1.385 63.338 62.100 -0.246 0.000 1.131 418 T CB -0.286 68.438 68.868 -0.239 0.000 0.858 418 T HN 0.144 nan 8.240 nan 0.000 0.483 419 Q N 0.594 120.165 119.800 -0.381 0.000 2.135 419 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 419 Q C 2.290 178.086 176.000 -0.340 0.000 0.981 419 Q CA 0.942 56.425 55.803 -0.532 0.000 0.856 419 Q CB -0.584 27.430 28.738 -1.208 0.000 0.902 419 Q HN 0.491 nan 8.270 nan 0.000 0.425 420 I N 0.680 121.104 120.570 -0.243 0.000 2.423 420 I HA -0.209 3.961 4.170 0.000 0.000 0.254 420 I C 2.228 178.301 176.117 -0.074 0.000 1.151 420 I CA 1.702 62.936 61.300 -0.110 0.000 1.421 420 I CB -1.328 36.620 38.000 -0.086 0.000 1.079 420 I HN 0.208 nan 8.210 nan 0.000 0.431 421 S N -0.266 115.379 115.700 -0.091 0.000 2.502 421 S HA 0.003 4.473 4.470 0.000 0.000 0.228 421 S C 2.151 176.717 174.600 -0.056 0.000 1.061 421 S CA -0.107 58.059 58.200 -0.057 0.000 0.935 421 S CB -0.208 62.962 63.200 -0.050 0.000 0.809 421 S HN 0.311 nan 8.310 nan 0.000 0.510 422 R N 0.556 121.004 120.500 -0.087 0.000 2.115 422 R HA 0.202 4.542 4.340 0.000 0.000 0.230 422 R C 1.725 177.992 176.300 -0.055 0.000 1.111 422 R CA 1.291 57.348 56.100 -0.072 0.000 0.976 422 R CB -0.138 30.100 30.300 -0.104 0.000 0.870 422 R HN 0.453 nan 8.270 nan 0.000 0.445 423 L N -2.287 118.891 121.223 -0.075 0.000 2.642 423 L HA 0.287 4.627 4.340 0.000 0.000 0.233 423 L C 0.966 177.840 176.870 0.007 0.000 1.077 423 L CA 0.612 55.431 54.840 -0.035 0.000 0.879 423 L CB 1.061 43.090 42.059 -0.050 0.000 1.151 423 L HN 0.547 nan 8.230 nan 0.000 0.495 424 G N -0.115 108.686 108.800 0.002 0.000 2.175 424 G HA2 0.032 3.992 3.960 0.000 0.000 0.182 424 G HA3 0.032 3.992 3.960 0.000 0.000 0.182 424 G C 0.380 175.310 174.900 0.051 0.000 1.003 424 G CA -0.212 44.899 45.100 0.018 0.000 0.666 424 G HN 0.715 nan 8.290 nan 0.000 0.506 425 G N -1.071 107.773 108.800 0.072 0.000 2.369 425 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 425 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 425 G C -2.149 172.868 174.900 0.195 0.000 1.298 425 G CA 0.342 45.503 45.100 0.102 0.000 0.940 425 G HN 0.484 nan 8.290 nan 0.000 0.536 426 P HA 0.111 nan 4.420 nan 0.000 0.247 426 P C 0.309 177.671 177.300 0.104 0.000 1.225 426 P CA 0.457 63.660 63.100 0.171 0.000 0.768 426 P CB 0.038 31.777 31.700 0.065 0.000 1.020 427 N N 0.153 118.963 118.700 0.184 0.000 2.380 427 N HA 0.097 4.837 4.740 0.000 0.000 0.255 427 N C 0.862 176.503 175.510 0.218 0.000 1.158 427 N CA -0.283 52.896 53.050 0.216 0.000 0.878 427 N CB -0.571 38.026 38.487 0.182 0.000 1.138 427 N HN 0.283 nan 8.380 nan 0.000 0.509 428 F N 0.361 120.422 119.950 0.185 0.000 2.407 428 F HA 0.003 4.530 4.527 0.000 0.000 0.299 428 F C 2.247 178.107 175.800 0.100 0.000 1.097 428 F CA 0.561 58.615 58.000 0.090 0.000 1.422 428 F CB -0.567 38.447 39.000 0.024 0.000 1.067 428 F HN 0.090 nan 8.300 nan 0.000 0.539 429 H N 0.483 119.080 119.070 -0.789 0.000 2.521 429 H HA 0.021 4.577 4.556 0.000 0.000 0.286 429 H C 1.080 176.204 175.328 -0.339 0.000 1.034 429 H CA 1.356 57.044 56.048 -0.600 0.000 1.278 429 H CB -1.079 28.219 29.762 -0.774 0.000 1.386 429 H HN 0.517 nan 8.280 nan 0.000 0.567 430 E N 0.598 120.476 120.200 -0.537 0.000 2.442 430 E HA 0.156 4.506 4.350 0.000 0.000 0.195 430 E C 0.386 176.899 176.600 -0.145 0.000 1.030 430 E CA -0.252 55.914 56.400 -0.391 0.000 0.869 430 E CB 0.355 29.870 29.700 -0.308 0.000 0.857 430 E HN 0.426 nan 8.360 nan 0.000 0.505 431 I N 2.049 122.574 120.570 -0.074 0.000 2.813 431 I HA -0.066 4.104 4.170 0.000 0.000 0.287 431 I C -1.467 174.617 176.117 -0.055 0.000 1.196 431 I CA -1.564 59.721 61.300 -0.025 0.000 1.421 431 I CB 0.265 38.268 38.000 0.005 0.000 1.365 431 I HN -0.169 nan 8.210 nan 0.000 0.591 432 P HA -0.280 nan 4.420 nan 0.000 0.205 432 P C 1.741 179.005 177.300 -0.061 0.000 1.046 432 P CA 1.390 64.466 63.100 -0.040 0.000 0.968 432 P CB 0.062 31.750 31.700 -0.019 0.000 0.753 433 I N -0.673 119.860 120.570 -0.061 0.000 2.479 433 I HA -0.241 3.929 4.170 0.000 0.000 0.258 433 I C 1.019 177.068 176.117 -0.114 0.000 1.165 433 I CA 1.745 62.994 61.300 -0.085 0.000 1.422 433 I CB -0.508 37.436 38.000 -0.093 0.000 1.087 433 I HN 0.024 nan 8.210 nan 0.000 0.441 434 N N -0.030 118.609 118.700 -0.102 0.000 2.203 434 N HA 0.060 4.800 4.740 0.000 0.000 0.207 434 N C 0.536 175.950 175.510 -0.160 0.000 1.130 434 N CA -0.091 52.888 53.050 -0.118 0.000 0.861 434 N CB -0.073 38.394 38.487 -0.034 0.000 1.005 434 N HN 0.322 nan 8.380 nan 0.000 0.507 435 R N 2.246 122.653 120.500 -0.155 0.000 2.389 435 R HA 0.220 4.560 4.340 0.000 0.000 0.295 435 R C -2.198 174.014 176.300 -0.146 0.000 1.075 435 R CA -1.080 54.899 56.100 -0.202 0.000 1.005 435 R CB 0.421 30.648 30.300 -0.122 0.000 0.987 435 R HN -0.089 nan 8.270 nan 0.000 0.452 436 P HA -0.045 nan 4.420 nan 0.000 0.270 436 P C 0.247 177.559 177.300 0.020 0.000 1.221 436 P CA 0.188 63.237 63.100 -0.084 0.000 0.788 436 P CB 0.624 32.284 31.700 -0.067 0.000 0.904 437 T N -3.599 110.967 114.554 0.019 0.000 3.022 437 T HA 0.078 4.428 4.350 0.000 0.000 0.250 437 T C 0.967 175.698 174.700 0.050 0.000 1.060 437 T CA -0.080 62.039 62.100 0.031 0.000 1.013 437 T CB -1.023 67.849 68.868 0.008 0.000 0.982 437 T HN 0.592 nan 8.240 nan 0.000 0.508 438 C N 1.648 120.989 119.300 0.068 0.000 2.574 438 C HA 0.739 5.199 4.460 0.000 0.000 0.335 438 C C -2.215 172.844 174.990 0.115 0.000 1.493 438 C CA -2.131 56.934 59.018 0.077 0.000 2.217 438 C CB -0.291 27.492 27.740 0.071 0.000 2.056 438 C HN 0.233 nan 8.230 nan 0.000 0.607 439 P HA 0.395 nan 4.420 nan 0.000 0.275 439 P C -1.340 176.067 177.300 0.177 0.000 1.228 439 P CA 0.371 63.539 63.100 0.113 0.000 0.786 439 P CB 0.038 31.841 31.700 0.171 0.000 0.927 440 Y N -0.896 119.349 120.300 -0.091 0.000 2.441 440 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 440 Y C -1.159 174.453 175.900 -0.479 0.000 1.061 440 Y CA -1.128 56.892 58.100 -0.133 0.000 1.032 440 Y CB 1.281 39.657 38.460 -0.139 0.000 1.266 440 Y HN 0.379 nan 8.280 nan 0.000 0.441 441 H N 2.030 121.137 119.070 0.061 0.000 3.026 441 H HA 0.571 5.127 4.556 0.000 0.000 0.352 441 H C -1.294 173.986 175.328 -0.080 0.000 1.090 441 H CA -1.138 54.878 56.048 -0.053 0.000 1.268 441 H CB 1.701 31.389 29.762 -0.125 0.000 1.816 441 H HN 0.873 nan 8.280 nan 0.000 0.518 442 N N 0.127 118.787 118.700 -0.067 0.000 3.344 442 N HA 0.278 5.018 4.740 0.000 0.000 0.296 442 N C -1.150 174.137 175.510 -0.370 0.000 1.571 442 N CA -1.023 51.934 53.050 -0.154 0.000 0.844 442 N CB 0.789 39.301 38.487 0.041 0.000 1.718 442 N HN 0.277 nan 8.380 nan 0.000 0.589 443 F N -0.439 119.551 119.950 0.066 0.000 2.660 443 F HA 0.341 4.868 4.527 0.000 0.000 0.297 443 F C 0.371 176.210 175.800 0.065 0.000 1.132 443 F CA -0.299 57.739 58.000 0.064 0.000 1.372 443 F CB -0.197 38.836 39.000 0.055 0.000 1.003 443 F HN 0.174 nan 8.300 nan 0.000 0.524 444 Q N 1.504 121.388 119.800 0.140 0.000 2.286 444 Q HA 0.379 4.719 4.340 0.000 0.000 0.257 444 Q C 0.135 176.188 176.000 0.089 0.000 0.941 444 Q CA -0.265 55.600 55.803 0.103 0.000 0.912 444 Q CB 1.167 29.937 28.738 0.053 0.000 1.192 444 Q HN 0.121 nan 8.270 nan 0.000 0.410 445 R N 2.089 122.643 120.500 0.089 0.000 2.854 445 R HA 0.421 4.761 4.340 0.000 0.000 0.271 445 R C -0.475 175.864 176.300 0.065 0.000 0.996 445 R CA -0.656 55.491 56.100 0.077 0.000 0.961 445 R CB 1.133 31.484 30.300 0.086 0.000 1.182 445 R HN 0.700 nan 8.270 nan 0.000 0.479 446 D N -0.349 120.086 120.400 0.059 0.000 3.635 446 D HA -0.102 4.538 4.640 0.000 0.000 0.258 446 D C 0.144 176.480 176.300 0.060 0.000 1.899 446 D CA 1.885 55.917 54.000 0.053 0.000 1.163 446 D CB -0.951 39.878 40.800 0.048 0.000 0.848 446 D HN 0.906 nan 8.370 nan 0.000 1.044 447 G N -1.526 107.309 108.800 0.058 0.000 2.712 447 G HA2 0.257 4.218 3.960 0.000 0.000 0.686 447 G HA3 0.257 4.218 3.960 0.000 0.000 0.686 447 G C -0.266 174.683 174.900 0.083 0.000 1.181 447 G CA -0.128 45.013 45.100 0.068 0.000 0.762 447 G HN 0.837 nan 8.290 nan 0.000 0.641 448 M N 1.114 120.770 119.600 0.094 0.000 2.246 448 M HA 0.398 4.878 4.480 0.000 0.000 0.327 448 M C 1.187 177.599 176.300 0.186 0.000 1.090 448 M CA 1.268 56.643 55.300 0.124 0.000 1.087 448 M CB -0.351 32.321 32.600 0.120 0.000 1.587 448 M HN 1.413 nan 8.290 nan 0.000 0.444 449 H N 0.590 119.687 119.070 0.045 0.000 2.626 449 H HA -0.170 4.386 4.556 0.000 0.000 0.317 449 H C -0.722 174.628 175.328 0.037 0.000 1.140 449 H CA 0.940 57.013 56.048 0.042 0.000 1.134 449 H CB -0.990 28.802 29.762 0.050 0.000 1.486 449 H HN 0.535 nan 8.280 nan 0.000 0.417 450 R N 1.144 121.671 120.500 0.046 0.000 2.421 450 R HA 0.062 4.402 4.340 0.000 0.000 0.305 450 R C 0.930 177.217 176.300 -0.021 0.000 1.039 450 R CA 0.137 56.254 56.100 0.029 0.000 1.003 450 R CB 0.208 30.526 30.300 0.031 0.000 0.959 450 R HN 0.342 nan 8.270 nan 0.000 0.427 451 M N 2.683 122.276 119.600 -0.012 0.000 2.544 451 M HA 0.233 4.713 4.480 0.000 0.000 0.251 451 M C 0.975 177.257 176.300 -0.031 0.000 1.189 451 M CA 1.034 56.315 55.300 -0.031 0.000 1.218 451 M CB -1.187 31.399 32.600 -0.023 0.000 1.259 451 M HN 0.729 nan 8.290 nan 0.000 0.495 452 G N 3.260 112.042 108.800 -0.030 0.000 2.093 452 G HA2 0.065 4.025 3.960 0.000 0.000 0.257 452 G HA3 0.065 4.025 3.960 0.000 0.000 0.257 452 G C -0.074 174.813 174.900 -0.020 0.000 1.004 452 G CA -0.008 45.074 45.100 -0.030 0.000 0.949 452 G HN 0.403 nan 8.290 nan 0.000 0.400 453 I N 2.946 123.501 120.570 -0.026 0.000 2.282 453 I HA 0.074 4.244 4.170 0.000 0.000 0.290 453 I C -0.277 175.832 176.117 -0.014 0.000 1.090 453 I CA -0.545 60.745 61.300 -0.016 0.000 1.231 453 I CB 0.638 38.627 38.000 -0.018 0.000 1.434 453 I HN 0.358 nan 8.210 nan 0.000 0.487 454 D N 3.631 124.029 120.400 -0.002 0.000 2.383 454 D HA 0.066 4.706 4.640 0.000 0.000 0.252 454 D C 1.400 177.705 176.300 0.008 0.000 1.166 454 D CA 0.234 54.234 54.000 0.001 0.000 0.879 454 D CB 1.222 42.029 40.800 0.013 0.000 1.164 454 D HN 0.571 nan 8.370 nan 0.000 0.462 455 T N -0.712 113.844 114.554 0.003 0.000 3.044 455 T HA -0.019 4.331 4.350 0.000 0.000 0.250 455 T C 0.855 175.566 174.700 0.017 0.000 1.081 455 T CA -0.529 61.575 62.100 0.007 0.000 1.040 455 T CB -0.025 68.840 68.868 -0.006 0.000 0.962 455 T HN 0.179 nan 8.240 nan 0.000 0.506 456 N N 3.665 122.376 118.700 0.019 0.000 2.440 456 N HA 0.078 4.818 4.740 0.000 0.000 0.265 456 N C -1.481 174.073 175.510 0.074 0.000 1.239 456 N CA -1.670 51.402 53.050 0.036 0.000 0.909 456 N CB 1.393 39.891 38.487 0.017 0.000 1.066 456 N HN 0.103 nan 8.380 nan 0.000 0.474 457 P HA 0.014 nan 4.420 nan 0.000 0.231 457 P C -0.604 176.787 177.300 0.152 0.000 1.158 457 P CA 0.597 63.756 63.100 0.098 0.000 0.763 457 P CB 0.184 31.933 31.700 0.082 0.000 0.805 458 A N 0.924 123.840 122.820 0.160 0.000 2.365 458 A HA 0.488 4.808 4.320 0.000 0.000 0.318 458 A C 0.386 178.162 177.584 0.320 0.000 1.091 458 A CA -0.769 51.382 52.037 0.190 0.000 0.763 458 A CB 0.579 19.498 19.000 -0.136 0.000 1.248 458 A HN 0.193 nan 8.150 nan 0.000 0.442 459 N N 0.045 119.019 118.700 0.456 0.000 2.282 459 N HA 0.319 5.059 4.740 0.000 0.000 0.240 459 N C -0.357 175.454 175.510 0.503 0.000 1.182 459 N CA -0.346 52.994 53.050 0.484 0.000 0.874 459 N CB 0.222 38.895 38.487 0.310 0.000 1.126 459 N HN 0.734 nan 8.380 nan 0.000 0.516 460 Y N -0.319 120.015 120.300 0.057 0.000 2.857 460 Y HA 0.775 5.325 4.550 0.000 0.000 0.318 460 Y C -1.171 174.191 175.900 -0.897 0.000 1.313 460 Y CA -1.341 56.589 58.100 -0.285 0.000 1.117 460 Y CB 0.980 39.358 38.460 -0.136 0.000 1.344 460 Y HN 0.064 nan 8.280 nan 0.000 0.525 461 E N -0.637 119.156 120.200 -0.678 0.000 2.552 461 E HA 0.382 4.732 4.350 0.000 0.000 0.297 461 E C -3.398 173.042 176.600 -0.266 0.000 1.038 461 E CA -1.492 54.489 56.400 -0.697 0.000 0.856 461 E CB 0.609 29.662 29.700 -1.078 0.000 1.222 461 E HN 0.554 nan 8.360 nan 0.000 0.422 462 P HA 0.340 nan 4.420 nan 0.000 0.275 462 P C -1.140 176.027 177.300 -0.223 0.000 1.227 462 P CA -0.312 62.669 63.100 -0.199 0.000 0.781 462 P CB 0.440 32.081 31.700 -0.098 0.000 0.906 463 N N -1.173 117.320 118.700 -0.345 0.000 2.240 463 N HA 0.366 5.106 4.740 0.000 0.000 0.302 463 N C 0.352 175.790 175.510 -0.120 0.000 1.106 463 N CA -0.688 52.145 53.050 -0.362 0.000 0.778 463 N CB 1.602 39.575 38.487 -0.855 0.000 1.431 463 N HN 0.185 nan 8.380 nan 0.000 0.479 464 S N 1.461 117.154 115.700 -0.012 0.000 2.497 464 S HA -0.029 4.441 4.470 0.000 0.000 0.221 464 S C 1.687 176.315 174.600 0.046 0.000 1.037 464 S CA 0.074 58.289 58.200 0.025 0.000 0.920 464 S CB -0.818 62.408 63.200 0.043 0.000 0.800 464 S HN 0.715 nan 8.310 nan 0.000 0.505 465 I N -0.083 120.522 120.570 0.059 0.000 2.454 465 I HA 0.042 4.212 4.170 0.000 0.000 0.254 465 I C 1.081 177.240 176.117 0.070 0.000 1.156 465 I CA 1.690 63.035 61.300 0.075 0.000 1.433 465 I CB -0.452 37.614 38.000 0.110 0.000 1.082 465 I HN 0.226 nan 8.210 nan 0.000 0.432 466 N N 1.254 119.996 118.700 0.069 0.000 2.541 466 N HA 0.112 4.852 4.740 0.000 0.000 0.297 466 N C -0.634 175.005 175.510 0.215 0.000 1.503 466 N CA -0.253 52.869 53.050 0.121 0.000 0.919 466 N CB -0.252 38.315 38.487 0.134 0.000 1.305 466 N HN 0.190 nan 8.380 nan 0.000 0.501 467 D N 0.236 120.741 120.400 0.175 0.000 2.751 467 D HA -0.257 4.383 4.640 0.000 0.000 0.233 467 D C -0.136 176.286 176.300 0.202 0.000 1.149 467 D CA 0.898 55.049 54.000 0.252 0.000 0.682 467 D CB -1.340 39.714 40.800 0.424 0.000 1.068 467 D HN 0.546 nan 8.370 nan 0.000 0.429 468 N N -1.618 117.112 118.700 0.049 0.000 2.693 468 N HA -0.242 4.498 4.740 0.000 0.000 0.249 468 N C -1.061 174.406 175.510 -0.072 0.000 1.119 468 N CA 1.264 54.266 53.050 -0.080 0.000 0.717 468 N CB -0.614 37.764 38.487 -0.182 0.000 1.071 468 N HN 0.546 nan 8.380 nan 0.000 0.555 469 W N -0.143 121.212 121.300 0.092 0.000 2.496 469 W HA 0.464 5.124 4.660 0.000 0.000 0.327 469 W C -1.901 174.690 176.519 0.120 0.000 1.086 469 W CA -1.853 55.544 57.345 0.087 0.000 1.222 469 W CB 0.791 30.248 29.460 -0.005 0.000 1.304 469 W HN -0.029 nan 8.180 nan 0.000 0.547 470 P HA 0.188 nan 4.420 nan 0.000 0.275 470 P C -0.386 176.987 177.300 0.122 0.000 1.228 470 P CA -0.334 62.894 63.100 0.213 0.000 0.786 470 P CB 0.698 32.416 31.700 0.030 0.000 0.927 471 R N 1.804 122.217 120.500 -0.144 0.000 2.536 471 R HA 0.254 4.594 4.340 0.000 0.000 0.279 471 R C 0.705 176.932 176.300 -0.120 0.000 1.001 471 R CA -0.719 55.190 56.100 -0.318 0.000 1.027 471 R CB 0.964 30.785 30.300 -0.798 0.000 1.096 471 R HN 0.576 nan 8.270 nan 0.000 0.502 472 E N 0.972 121.124 120.200 -0.079 0.000 2.478 472 E HA 0.017 4.367 4.350 0.000 0.000 0.262 472 E C -0.509 176.068 176.600 -0.038 0.000 1.243 472 E CA 0.273 56.659 56.400 -0.023 0.000 1.039 472 E CB 0.223 29.909 29.700 -0.022 0.000 0.983 472 E HN 0.348 nan 8.360 nan 0.000 0.479 473 T N 1.554 116.110 114.554 0.003 0.000 3.071 473 T HA 0.318 4.668 4.350 0.000 0.000 0.311 473 T C -2.576 172.136 174.700 0.019 0.000 1.042 473 T CA -1.181 60.924 62.100 0.008 0.000 1.028 473 T CB 1.724 70.612 68.868 0.033 0.000 1.068 473 T HN 0.315 nan 8.240 nan 0.000 0.451 474 P HA 0.337 nan 4.420 nan 0.000 0.272 474 P C -2.625 174.682 177.300 0.012 0.000 1.240 474 P CA -1.435 61.669 63.100 0.008 0.000 0.791 474 P CB -0.289 31.410 31.700 -0.001 0.000 0.978 475 P HA 0.320 nan 4.420 nan 0.000 0.276 475 P C -0.220 177.075 177.300 -0.009 0.000 1.230 475 P CA 0.303 63.398 63.100 -0.008 0.000 0.776 475 P CB 0.846 32.527 31.700 -0.033 0.000 0.888 476 G N 2.689 111.485 108.800 -0.007 0.000 2.649 476 G HA2 0.450 4.410 3.960 0.000 0.000 0.290 476 G HA3 0.450 4.410 3.960 0.000 0.000 0.290 476 G C -2.117 172.781 174.900 -0.003 0.000 1.426 476 G CA -0.904 44.194 45.100 -0.003 0.000 0.794 476 G HN 0.166 nan 8.290 nan 0.000 0.483 477 P HA -0.078 nan 4.420 nan 0.000 0.217 477 P C 0.318 177.622 177.300 0.007 0.000 1.151 477 P CA 1.417 64.518 63.100 0.002 0.000 0.849 477 P CB 0.321 32.024 31.700 0.005 0.000 0.787 478 K N -2.326 118.081 120.400 0.011 0.000 2.546 478 K HA 0.366 4.686 4.320 0.000 0.000 0.264 478 K C -0.465 176.149 176.600 0.024 0.000 0.937 478 K CA -0.752 55.545 56.287 0.017 0.000 0.833 478 K CB 1.252 33.761 32.500 0.017 0.000 1.378 478 K HN -0.433 nan 8.250 nan 0.000 0.432 479 R N -0.280 120.239 120.500 0.031 0.000 3.741 479 R HA -0.144 4.196 4.340 0.000 0.000 0.292 479 R C -0.083 176.242 176.300 0.043 0.000 1.176 479 R CA 1.082 57.206 56.100 0.040 0.000 0.794 479 R CB -2.537 27.787 30.300 0.039 0.000 1.213 479 R HN 0.831 nan 8.270 nan 0.000 0.494 480 G N -1.144 107.678 108.800 0.036 0.000 2.572 480 G HA2 0.522 4.482 3.960 0.000 0.000 0.261 480 G HA3 0.522 4.482 3.960 0.000 0.000 0.261 480 G C 0.633 175.567 174.900 0.057 0.000 1.197 480 G CA -0.035 45.085 45.100 0.034 0.000 0.870 480 G HN 0.328 nan 8.290 nan 0.000 0.548 481 G N -1.323 107.512 108.800 0.059 0.000 2.616 481 G HA2 0.426 4.386 3.960 0.000 0.000 0.268 481 G HA3 0.426 4.386 3.960 0.000 0.000 0.268 481 G C -0.916 174.059 174.900 0.126 0.000 1.213 481 G CA -0.679 44.480 45.100 0.099 0.000 0.926 481 G HN 0.509 nan 8.290 nan 0.000 0.523 482 F N 0.583 120.550 119.950 0.027 0.000 2.404 482 F HA 0.510 5.037 4.527 0.000 0.000 0.354 482 F C 0.352 176.170 175.800 0.030 0.000 1.122 482 F CA -0.872 57.143 58.000 0.025 0.000 1.080 482 F CB 1.154 40.172 39.000 0.029 0.000 1.131 482 F HN 0.635 nan 8.300 nan 0.000 0.471 483 E N 3.358 123.370 120.200 -0.313 0.000 2.312 483 E HA 0.536 4.886 4.350 0.000 0.000 0.267 483 E C -1.486 174.911 176.600 -0.339 0.000 0.894 483 E CA -1.106 55.222 56.400 -0.119 0.000 0.773 483 E CB 1.824 31.492 29.700 -0.053 0.000 1.241 483 E HN 0.420 nan 8.360 nan 0.000 0.432 484 S N 1.466 117.157 115.700 -0.016 0.000 2.499 484 S HA 0.117 4.587 4.470 0.000 0.000 0.279 484 S C -1.041 173.576 174.600 0.028 0.000 1.219 484 S CA -0.608 57.632 58.200 0.067 0.000 1.062 484 S CB 0.157 63.504 63.200 0.245 0.000 0.978 484 S HN 0.512 nan 8.310 nan 0.000 0.489 485 Y N 3.665 123.924 120.300 -0.068 0.000 2.802 485 Y HA -0.084 4.466 4.550 0.000 0.000 0.333 485 Y C 1.351 177.253 175.900 0.004 0.000 1.244 485 Y CA 0.124 58.197 58.100 -0.045 0.000 1.558 485 Y CB 0.243 38.679 38.460 -0.040 0.000 1.233 485 Y HN 0.607 nan 8.280 nan 0.000 0.547 486 Q N 4.676 124.122 119.800 -0.589 0.000 2.362 486 Q HA -0.110 4.230 4.340 0.000 0.000 0.210 486 Q C 0.160 175.922 176.000 -0.396 0.000 0.924 486 Q CA 0.274 55.842 55.803 -0.392 0.000 0.982 486 Q CB -0.632 27.931 28.738 -0.292 0.000 1.028 486 Q HN 0.744 nan 8.270 nan 0.000 0.482 487 E N 2.031 122.019 120.200 -0.354 0.000 3.056 487 E HA -0.160 4.190 4.350 0.000 0.000 0.264 487 E C -0.220 176.377 176.600 -0.006 0.000 0.899 487 E CA 0.129 56.507 56.400 -0.037 0.000 0.966 487 E CB 0.467 30.305 29.700 0.230 0.000 0.913 487 E HN 0.172 nan 8.360 nan 0.000 0.522 488 R N 3.012 123.525 120.500 0.021 0.000 2.491 488 R HA 0.193 4.533 4.340 0.000 0.000 0.283 488 R C -1.145 175.188 176.300 0.054 0.000 1.072 488 R CA -0.311 55.804 56.100 0.026 0.000 1.048 488 R CB 0.848 31.166 30.300 0.029 0.000 0.983 488 R HN 0.297 nan 8.270 nan 0.000 0.450 489 V N 4.500 124.438 119.914 0.041 0.000 2.409 489 V HA 0.332 4.452 4.120 0.000 0.000 0.291 489 V C -0.606 175.510 176.094 0.036 0.000 1.020 489 V CA -0.500 61.828 62.300 0.047 0.000 0.848 489 V CB 1.624 33.473 31.823 0.043 0.000 0.990 489 V HN 0.848 nan 8.190 nan 0.000 0.430 490 E N 2.482 122.707 120.200 0.040 0.000 2.256 490 E HA 0.791 5.141 4.350 0.000 0.000 0.268 490 E C 0.006 176.622 176.600 0.026 0.000 0.877 490 E CA -0.260 56.157 56.400 0.029 0.000 0.757 490 E CB 2.437 32.153 29.700 0.026 0.000 1.183 490 E HN 0.965 nan 8.360 nan 0.000 0.418 491 G N 2.152 110.962 108.800 0.017 0.000 2.327 491 G HA2 0.076 4.036 3.960 0.000 0.000 0.291 491 G HA3 0.076 4.036 3.960 0.000 0.000 0.291 491 G C -1.611 173.293 174.900 0.005 0.000 1.290 491 G CA -0.963 44.144 45.100 0.012 0.000 0.857 491 G HN 0.354 nan 8.290 nan 0.000 0.520 492 N N 0.272 118.972 118.700 0.001 0.000 2.430 492 N HA 0.452 5.192 4.740 0.000 0.000 0.298 492 N C -0.333 175.173 175.510 -0.007 0.000 1.130 492 N CA -0.571 52.478 53.050 -0.003 0.000 0.894 492 N CB 1.606 40.090 38.487 -0.005 0.000 1.209 492 N HN 0.507 nan 8.380 nan 0.000 0.503 493 K N 0.806 121.202 120.400 -0.008 0.000 2.419 493 K HA 0.217 4.537 4.320 0.000 0.000 0.282 493 K C -0.600 175.990 176.600 -0.017 0.000 1.056 493 K CA 0.062 56.341 56.287 -0.013 0.000 1.035 493 K CB -0.111 32.382 32.500 -0.012 0.000 0.921 493 K HN 0.411 nan 8.250 nan 0.000 0.472 494 V N 0.440 120.340 119.914 -0.023 0.000 3.000 494 V HA 0.392 4.512 4.120 0.000 0.000 0.300 494 V C -0.980 175.092 176.094 -0.037 0.000 1.251 494 V CA -1.296 60.987 62.300 -0.027 0.000 0.972 494 V CB 1.872 33.681 31.823 -0.025 0.000 1.065 494 V HN 0.654 nan 8.190 nan 0.000 0.431 495 R N 2.549 123.026 120.500 -0.039 0.000 2.369 495 R HA 0.680 5.020 4.340 0.000 0.000 0.310 495 R C -0.449 175.821 176.300 -0.049 0.000 1.141 495 R CA -0.188 55.883 56.100 -0.047 0.000 1.116 495 R CB 1.020 31.294 30.300 -0.044 0.000 1.135 495 R HN 0.930 nan 8.270 nan 0.000 0.529 496 E N 2.048 122.210 120.200 -0.063 0.000 2.335 496 E HA 0.243 4.593 4.350 0.000 0.000 0.280 496 E C -1.306 175.233 176.600 -0.102 0.000 0.918 496 E CA -1.014 55.348 56.400 -0.063 0.000 0.765 496 E CB 1.670 31.340 29.700 -0.049 0.000 1.218 496 E HN 0.164 nan 8.360 nan 0.000 0.425 497 R N 1.537 121.977 120.500 -0.100 0.000 2.441 497 R HA 0.273 4.613 4.340 0.000 0.000 0.284 497 R C -0.657 175.535 176.300 -0.179 0.000 1.070 497 R CA -0.023 55.975 56.100 -0.170 0.000 1.047 497 R CB 1.365 31.610 30.300 -0.092 0.000 1.016 497 R HN 0.367 nan 8.270 nan 0.000 0.477 498 S N 4.860 120.346 115.700 -0.357 0.000 2.510 498 S HA 0.174 4.644 4.470 0.000 0.000 0.279 498 S C -1.468 173.145 174.600 0.021 0.000 1.284 498 S CA -1.415 56.674 58.200 -0.185 0.000 1.059 498 S CB 0.738 63.794 63.200 -0.241 0.000 0.901 498 S HN 0.593 nan 8.310 nan 0.000 0.491 499 P HA -0.110 nan 4.420 nan 0.000 0.219 499 P C 1.332 178.724 177.300 0.155 0.000 1.146 499 P CA 1.087 64.242 63.100 0.093 0.000 0.808 499 P CB -0.318 31.419 31.700 0.062 0.000 0.779 500 S N -1.768 114.074 115.700 0.236 0.000 2.500 500 S HA -0.081 4.389 4.470 0.000 0.000 0.239 500 S C 1.457 176.229 174.600 0.286 0.000 0.989 500 S CA 0.606 58.962 58.200 0.261 0.000 0.951 500 S CB -1.320 62.060 63.200 0.300 0.000 0.759 500 S HN -0.036 nan 8.310 nan 0.000 0.523 501 F N 2.057 122.026 119.950 0.032 0.000 2.776 501 F HA 0.391 4.918 4.527 0.000 0.000 0.300 501 F C 2.240 178.031 175.800 -0.016 0.000 1.116 501 F CA -0.616 57.400 58.000 0.027 0.000 1.375 501 F CB -0.642 38.389 39.000 0.053 0.000 1.109 501 F HN 0.360 nan 8.300 nan 0.000 0.585 502 G N -0.686 108.165 108.800 0.085 0.000 2.882 502 G HA2 -0.096 3.864 3.960 0.000 0.000 0.206 502 G HA3 -0.096 3.864 3.960 0.000 0.000 0.206 502 G C 0.492 174.998 174.900 -0.655 0.000 1.155 502 G CA 0.161 45.159 45.100 -0.169 0.000 0.800 502 G HN 0.099 nan 8.290 nan 0.000 0.524 503 E N 0.042 119.921 120.200 -0.536 0.000 2.155 503 E HA 0.318 4.668 4.350 0.000 0.000 0.264 503 E C -0.520 175.766 176.600 -0.524 0.000 0.886 503 E CA -0.771 55.304 56.400 -0.540 0.000 0.752 503 E CB 1.161 30.765 29.700 -0.159 0.000 1.133 503 E HN 0.305 nan 8.360 nan 0.000 0.414 504 Y N 2.747 122.885 120.300 -0.269 0.000 2.467 504 Y HA 0.140 4.690 4.550 0.000 0.000 0.250 504 Y C 0.811 176.506 175.900 -0.342 0.000 1.155 504 Y CA -0.147 57.706 58.100 -0.412 0.000 1.249 504 Y CB 0.183 38.259 38.460 -0.640 0.000 1.146 504 Y HN 0.477 nan 8.280 nan 0.000 0.524 505 Y N -1.081 119.298 120.300 0.131 0.000 2.535 505 Y HA 0.058 4.608 4.550 0.000 0.000 0.264 505 Y C 2.325 178.315 175.900 0.150 0.000 1.087 505 Y CA 0.350 58.534 58.100 0.140 0.000 1.285 505 Y CB -0.169 38.362 38.460 0.118 0.000 1.200 505 Y HN 0.080 nan 8.280 nan 0.000 0.514 506 S N -1.563 114.319 115.700 0.303 0.000 2.527 506 S HA -0.072 4.399 4.470 0.000 0.000 0.222 506 S C 1.214 175.973 174.600 0.264 0.000 0.985 506 S CA 0.764 59.122 58.200 0.263 0.000 0.921 506 S CB -0.400 62.939 63.200 0.232 0.000 0.772 506 S HN 0.378 nan 8.310 nan 0.000 0.529 507 H N 2.699 121.838 119.070 0.114 0.000 2.384 507 H HA 0.215 4.771 4.556 0.000 0.000 0.300 507 H C -0.757 174.669 175.328 0.163 0.000 1.057 507 H CA 1.071 57.174 56.048 0.092 0.000 1.370 507 H CB -1.458 28.295 29.762 -0.015 0.000 1.417 507 H HN 0.358 nan 8.280 nan 0.000 0.527 508 P HA -0.166 nan 4.420 nan 0.000 0.214 508 P C 1.554 179.065 177.300 0.352 0.000 1.163 508 P CA 1.485 64.762 63.100 0.294 0.000 0.889 508 P CB 0.167 32.020 31.700 0.255 0.000 0.790 509 R N -0.637 120.031 120.500 0.280 0.000 2.132 509 R HA -0.199 4.141 4.340 0.000 0.000 0.233 509 R C 2.326 178.788 176.300 0.269 0.000 1.125 509 R CA 2.002 58.255 56.100 0.255 0.000 0.914 509 R CB -1.612 28.803 30.300 0.193 0.000 0.845 509 R HN 0.141 nan 8.270 nan 0.000 0.431 510 L N 0.564 121.898 121.223 0.185 0.000 2.064 510 L HA -0.232 4.108 4.340 0.000 0.000 0.216 510 L C 2.103 179.064 176.870 0.151 0.000 1.077 510 L CA 1.899 56.809 54.840 0.117 0.000 0.766 510 L CB -0.723 41.343 42.059 0.012 0.000 0.890 510 L HN 0.218 nan 8.230 nan 0.000 0.435 511 F N -0.590 119.424 119.950 0.107 0.000 2.102 511 F HA -0.243 4.284 4.527 0.000 0.000 0.298 511 F C 2.312 178.206 175.800 0.157 0.000 1.105 511 F CA 2.120 60.188 58.000 0.113 0.000 1.239 511 F CB -0.656 38.425 39.000 0.136 0.000 0.991 511 F HN 0.422 nan 8.300 nan 0.000 0.474 512 W N 1.494 122.816 121.300 0.036 0.000 2.355 512 W HA -0.224 4.436 4.660 0.000 0.000 0.309 512 W C 1.854 178.290 176.519 -0.138 0.000 1.206 512 W CA 1.651 58.958 57.345 -0.063 0.000 1.284 512 W CB -0.851 28.666 29.460 0.094 0.000 1.145 512 W HN 0.101 nan 8.180 nan 0.000 0.502 513 L N 1.844 123.086 121.223 0.032 0.000 2.187 513 L HA -0.223 4.117 4.340 0.000 0.000 0.213 513 L C 2.325 179.061 176.870 -0.223 0.000 1.100 513 L CA 1.878 56.656 54.840 -0.103 0.000 0.765 513 L CB -0.794 41.297 42.059 0.054 0.000 0.904 513 L HN 0.033 nan 8.230 nan 0.000 0.437 514 S N -1.831 113.724 115.700 -0.241 0.000 2.679 514 S HA 0.131 4.601 4.470 0.000 0.000 0.233 514 S C 0.501 174.880 174.600 -0.368 0.000 0.951 514 S CA -0.491 57.556 58.200 -0.255 0.000 0.973 514 S CB -0.039 63.055 63.200 -0.178 0.000 0.778 514 S HN 0.196 nan 8.310 nan 0.000 0.477 515 Q N 2.684 122.189 119.800 -0.491 0.000 2.245 515 Q HA 0.359 4.699 4.340 0.000 0.000 0.256 515 Q C 0.194 175.931 176.000 -0.437 0.000 0.942 515 Q CA -0.176 55.322 55.803 -0.509 0.000 0.896 515 Q CB 1.535 29.907 28.738 -0.610 0.000 1.272 515 Q HN 0.520 nan 8.270 nan 0.000 0.442 516 T N -1.108 113.213 114.554 -0.388 0.000 2.919 516 T HA 0.168 4.518 4.350 0.000 0.000 0.302 516 T C -1.715 172.779 174.700 -0.344 0.000 1.031 516 T CA -1.332 60.564 62.100 -0.339 0.000 1.127 516 T CB 0.646 69.306 68.868 -0.348 0.000 0.952 516 T HN 0.224 nan 8.240 nan 0.000 0.540 517 P HA -0.127 nan 4.420 nan 0.000 0.218 517 P C 1.089 178.327 177.300 -0.104 0.000 1.150 517 P CA 1.231 64.232 63.100 -0.165 0.000 0.841 517 P CB -0.211 31.447 31.700 -0.069 0.000 0.784 518 F N -0.509 119.340 119.950 -0.169 0.000 2.416 518 F HA 0.147 4.674 4.527 0.000 0.000 0.296 518 F C 1.817 177.443 175.800 -0.290 0.000 1.099 518 F CA 0.547 58.412 58.000 -0.224 0.000 1.427 518 F CB -0.893 37.995 39.000 -0.187 0.000 1.079 518 F HN -0.164 nan 8.300 nan 0.000 0.536 519 E N 0.595 120.437 120.200 -0.596 0.000 2.153 519 E HA -0.196 4.154 4.350 0.000 0.000 0.194 519 E C 2.153 178.660 176.600 -0.157 0.000 0.988 519 E CA 1.438 57.635 56.400 -0.339 0.000 0.811 519 E CB -0.137 29.335 29.700 -0.380 0.000 0.746 519 E HN 0.646 nan 8.360 nan 0.000 0.466 520 Q N 0.010 119.651 119.800 -0.266 0.000 2.083 520 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 520 Q C 2.199 178.235 176.000 0.061 0.000 0.969 520 Q CA 0.690 56.344 55.803 -0.249 0.000 0.838 520 Q CB -0.099 28.227 28.738 -0.686 0.000 0.900 520 Q HN -0.021 nan 8.270 nan 0.000 0.436 521 R N 0.976 121.471 120.500 -0.008 0.000 2.113 521 R HA -0.183 4.157 4.340 0.000 0.000 0.244 521 R C 1.659 178.045 176.300 0.143 0.000 1.142 521 R CA 1.991 58.123 56.100 0.053 0.000 0.953 521 R CB -0.836 29.438 30.300 -0.043 0.000 0.860 521 R HN 0.506 nan 8.270 nan 0.000 0.438 522 H N -1.015 118.158 119.070 0.171 0.000 2.387 522 H HA -0.062 4.494 4.556 0.000 0.000 0.299 522 H C 2.056 177.512 175.328 0.213 0.000 1.099 522 H CA 1.469 57.619 56.048 0.170 0.000 1.315 522 H CB -0.065 29.783 29.762 0.143 0.000 1.380 522 H HN 0.173 nan 8.280 nan 0.000 0.513 523 I N -0.090 120.720 120.570 0.399 0.000 2.179 523 I HA -0.253 3.917 4.170 0.000 0.000 0.242 523 I C 2.201 178.644 176.117 0.543 0.000 1.088 523 I CA 0.769 62.356 61.300 0.478 0.000 1.357 523 I CB -0.178 38.198 38.000 0.627 0.000 1.051 523 I HN 0.096 nan 8.210 nan 0.000 0.409 524 V N 0.860 121.057 119.914 0.472 0.000 2.287 524 V HA -0.319 3.801 4.120 0.000 0.000 0.248 524 V C 2.096 178.386 176.094 0.327 0.000 1.053 524 V CA 2.074 64.596 62.300 0.369 0.000 1.027 524 V CB -0.725 31.266 31.823 0.279 0.000 0.646 524 V HN 0.424 nan 8.190 nan 0.000 0.447 525 D N 0.525 121.098 120.400 0.288 0.000 2.117 525 D HA -0.120 4.520 4.640 0.000 0.000 0.197 525 D C 2.165 178.621 176.300 0.260 0.000 0.987 525 D CA 1.689 55.837 54.000 0.246 0.000 0.829 525 D CB -0.596 40.337 40.800 0.223 0.000 0.961 525 D HN 0.485 nan 8.370 nan 0.000 0.460 526 G N 0.454 109.401 108.800 0.245 0.000 2.484 526 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 526 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 526 G C 1.480 176.469 174.900 0.147 0.000 1.219 526 G CA 0.333 45.532 45.100 0.165 0.000 0.791 526 G HN 0.150 nan 8.290 nan 0.000 0.550 527 F N 1.769 121.806 119.950 0.146 0.000 2.115 527 F HA -0.170 4.357 4.527 0.000 0.000 0.300 527 F C 3.207 179.062 175.800 0.091 0.000 1.092 527 F CA 1.817 59.876 58.000 0.098 0.000 1.245 527 F CB -0.411 38.637 39.000 0.080 0.000 0.995 527 F HN 0.097 nan 8.300 nan 0.000 0.481 528 S N -0.568 115.322 115.700 0.317 0.000 2.368 528 S HA -0.189 4.281 4.470 0.000 0.000 0.224 528 S C 1.875 176.600 174.600 0.209 0.000 1.029 528 S CA 1.174 59.509 58.200 0.224 0.000 0.988 528 S CB -0.699 62.623 63.200 0.204 0.000 0.838 528 S HN 0.449 nan 8.310 nan 0.000 0.462 529 F N 2.304 122.303 119.950 0.081 0.000 2.163 529 F HA -0.025 4.502 4.527 0.000 0.000 0.297 529 F C 2.342 178.160 175.800 0.031 0.000 1.094 529 F CA 1.120 59.149 58.000 0.048 0.000 1.290 529 F CB -0.025 38.998 39.000 0.039 0.000 1.017 529 F HN 0.105 nan 8.300 nan 0.000 0.483 530 E N 0.613 120.768 120.200 -0.075 0.000 2.107 530 E HA -0.140 4.210 4.350 0.000 0.000 0.191 530 E C 2.245 178.760 176.600 -0.142 0.000 0.982 530 E CA 1.105 57.385 56.400 -0.201 0.000 0.809 530 E CB -0.272 29.369 29.700 -0.099 0.000 0.756 530 E HN 0.487 nan 8.360 nan 0.000 0.459 531 L N 1.370 122.576 121.223 -0.030 0.000 2.395 531 L HA -0.074 4.266 4.340 0.000 0.000 0.218 531 L C 2.574 179.411 176.870 -0.054 0.000 1.130 531 L CA 0.752 55.582 54.840 -0.017 0.000 0.826 531 L CB -0.252 41.839 42.059 0.054 0.000 0.941 531 L HN 0.104 nan 8.230 nan 0.000 0.451 532 S N -0.660 114.995 115.700 -0.075 0.000 2.453 532 S HA -0.094 4.376 4.470 0.000 0.000 0.231 532 S C 1.713 176.239 174.600 -0.122 0.000 1.005 532 S CA 0.546 58.703 58.200 -0.071 0.000 0.949 532 S CB -0.095 63.088 63.200 -0.028 0.000 0.774 532 S HN 0.356 nan 8.310 nan 0.000 0.510 533 K N 1.061 121.340 120.400 -0.201 0.000 2.374 533 K HA 0.277 4.597 4.320 0.000 0.000 0.196 533 K C -0.343 176.178 176.600 -0.132 0.000 1.023 533 K CA -0.011 56.159 56.287 -0.194 0.000 1.103 533 K CB 0.528 32.847 32.500 -0.301 0.000 0.848 533 K HN 0.264 nan 8.250 nan 0.000 0.528 534 V N 2.431 122.276 119.914 -0.115 0.000 2.415 534 V HA -0.041 4.079 4.120 0.000 0.000 0.267 534 V C 1.769 177.811 176.094 -0.086 0.000 1.042 534 V CA 0.067 62.307 62.300 -0.101 0.000 1.000 534 V CB 0.985 32.747 31.823 -0.103 0.000 1.015 534 V HN -0.038 nan 8.190 nan 0.000 0.478 535 V N 5.213 125.082 119.914 -0.075 0.000 2.255 535 V HA -0.145 3.975 4.120 0.000 0.000 0.247 535 V C 1.540 177.603 176.094 -0.052 0.000 1.051 535 V CA 1.553 63.822 62.300 -0.052 0.000 1.018 535 V CB -0.377 31.425 31.823 -0.036 0.000 0.641 535 V HN 0.766 nan 8.190 nan 0.000 0.445 536 R N 0.675 121.123 120.500 -0.086 0.000 2.343 536 R HA 0.083 4.423 4.340 0.000 0.000 0.326 536 R C -1.551 174.644 176.300 -0.174 0.000 1.055 536 R CA -1.018 55.017 56.100 -0.109 0.000 0.961 536 R CB 0.754 30.928 30.300 -0.211 0.000 0.978 536 R HN 0.301 nan 8.270 nan 0.000 0.443 537 P HA -0.178 nan 4.420 nan 0.000 0.217 537 P C 0.598 177.888 177.300 -0.017 0.000 1.151 537 P CA 1.046 64.139 63.100 -0.013 0.000 0.828 537 P CB -0.048 31.682 31.700 0.050 0.000 0.788 538 Y N -0.764 119.538 120.300 0.003 0.000 2.256 538 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 538 Y C 1.953 177.858 175.900 0.008 0.000 1.155 538 Y CA 0.864 58.967 58.100 0.005 0.000 1.203 538 Y CB -1.810 36.653 38.460 0.005 0.000 0.980 538 Y HN -0.126 nan 8.280 nan 0.000 0.530 539 I N 0.652 120.807 120.570 -0.691 0.000 2.226 539 I HA -0.257 3.913 4.170 0.000 0.000 0.245 539 I C 2.673 178.692 176.117 -0.162 0.000 1.100 539 I CA 1.431 62.478 61.300 -0.423 0.000 1.374 539 I CB -0.530 37.195 38.000 -0.459 0.000 1.057 539 I HN 0.232 nan 8.210 nan 0.000 0.413 540 R N 1.124 121.543 120.500 -0.135 0.000 2.096 540 R HA -0.214 4.126 4.340 0.000 0.000 0.240 540 R C 2.240 178.530 176.300 -0.018 0.000 1.139 540 R CA 2.092 58.160 56.100 -0.054 0.000 0.952 540 R CB -0.434 29.841 30.300 -0.041 0.000 0.854 540 R HN 0.593 nan 8.270 nan 0.000 0.436 541 E N 0.362 120.560 120.200 -0.002 0.000 2.106 541 E HA -0.187 4.163 4.350 0.000 0.000 0.192 541 E C 2.017 178.634 176.600 0.028 0.000 0.984 541 E CA 0.829 57.241 56.400 0.019 0.000 0.806 541 E CB -0.250 29.474 29.700 0.040 0.000 0.750 541 E HN 0.249 nan 8.360 nan 0.000 0.458 542 R N 0.882 121.407 120.500 0.041 0.000 2.115 542 R HA -0.052 4.288 4.340 0.000 0.000 0.230 542 R C 2.412 178.742 176.300 0.050 0.000 1.111 542 R CA 1.000 57.136 56.100 0.060 0.000 0.976 542 R CB -0.137 30.210 30.300 0.079 0.000 0.870 542 R HN 0.043 nan 8.270 nan 0.000 0.445 543 V N -0.243 119.689 119.914 0.030 0.000 2.244 543 V HA -0.235 3.885 4.120 0.000 0.000 0.244 543 V C 2.213 178.315 176.094 0.013 0.000 1.042 543 V CA 1.729 64.054 62.300 0.042 0.000 1.006 543 V CB -0.433 31.425 31.823 0.058 0.000 0.641 543 V HN 0.119 nan 8.190 nan 0.000 0.446 544 V N 0.279 120.184 119.914 -0.016 0.000 2.313 544 V HA -0.389 3.731 4.120 0.000 0.000 0.253 544 V C 2.379 178.435 176.094 -0.063 0.000 1.070 544 V CA 2.488 64.748 62.300 -0.067 0.000 1.057 544 V CB -0.739 31.054 31.823 -0.050 0.000 0.653 544 V HN 0.663 nan 8.190 nan 0.000 0.450 545 D N -0.965 119.426 120.400 -0.015 0.000 2.116 545 D HA -0.210 4.430 4.640 0.000 0.000 0.193 545 D C 2.298 178.636 176.300 0.063 0.000 0.998 545 D CA 1.506 55.509 54.000 0.005 0.000 0.836 545 D CB 0.045 40.878 40.800 0.056 0.000 0.951 545 D HN 0.453 nan 8.370 nan 0.000 0.449 546 Q N 0.366 120.241 119.800 0.125 0.000 2.050 546 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 546 Q C 2.670 178.744 176.000 0.123 0.000 0.980 546 Q CA 0.417 56.360 55.803 0.232 0.000 0.840 546 Q CB -0.536 28.323 28.738 0.200 0.000 0.898 546 Q HN 0.445 nan 8.270 nan 0.000 0.424 547 L N 0.237 121.442 121.223 -0.030 0.000 2.051 547 L HA -0.261 4.080 4.340 0.000 0.000 0.214 547 L C 2.426 179.179 176.870 -0.196 0.000 1.076 547 L CA 1.342 56.071 54.840 -0.184 0.000 0.758 547 L CB -0.770 41.082 42.059 -0.345 0.000 0.890 547 L HN 0.177 nan 8.230 nan 0.000 0.433 548 A N -0.476 122.231 122.820 -0.188 0.000 1.908 548 A HA -0.268 4.053 4.320 0.000 0.000 0.218 548 A C 1.833 179.228 177.584 -0.316 0.000 1.181 548 A CA 1.841 53.720 52.037 -0.263 0.000 0.627 548 A CB -0.979 17.843 19.000 -0.297 0.000 0.818 548 A HN 0.519 nan 8.150 nan 0.000 0.445 549 H N -0.819 118.089 119.070 -0.270 0.000 2.560 549 H HA 0.082 4.638 4.556 0.000 0.000 0.283 549 H C 1.545 176.652 175.328 -0.367 0.000 1.028 549 H CA 1.242 57.008 56.048 -0.470 0.000 1.221 549 H CB -0.123 29.017 29.762 -1.035 0.000 1.363 549 H HN 0.528 nan 8.280 nan 0.000 0.594 550 I N -1.300 119.200 120.570 -0.116 0.000 2.899 550 I HA 0.040 4.210 4.170 0.000 0.000 0.257 550 I C 0.295 176.337 176.117 -0.126 0.000 1.115 550 I CA 0.393 61.667 61.300 -0.044 0.000 1.451 550 I CB 0.674 38.664 38.000 -0.016 0.000 1.251 550 I HN 0.167 nan 8.210 nan 0.000 0.456 551 D N 0.037 120.291 120.400 -0.244 0.000 2.795 551 D HA 0.127 4.767 4.640 0.000 0.000 0.206 551 D C 0.051 176.188 176.300 -0.271 0.000 1.278 551 D CA -0.339 53.503 54.000 -0.264 0.000 0.839 551 D CB 1.875 42.382 40.800 -0.488 0.000 1.700 551 D HN -0.045 nan 8.370 nan 0.000 0.549 552 L N 2.143 123.270 121.223 -0.160 0.000 2.093 552 L HA -0.088 4.252 4.340 0.000 0.000 0.208 552 L C 2.440 179.237 176.870 -0.122 0.000 1.085 552 L CA 1.565 56.322 54.840 -0.139 0.000 0.755 552 L CB -0.244 41.761 42.059 -0.091 0.000 0.904 552 L HN 0.526 nan 8.230 nan 0.000 0.435 553 T N 0.116 114.629 114.554 -0.069 0.000 2.607 553 T HA -0.283 4.067 4.350 0.000 0.000 0.267 553 T C 1.796 176.446 174.700 -0.084 0.000 1.049 553 T CA 1.853 63.953 62.100 -0.001 0.000 1.162 553 T CB -0.512 68.459 68.868 0.171 0.000 0.863 553 T HN 0.208 nan 8.240 nan 0.000 0.424 554 L N 1.603 122.634 121.223 -0.319 0.000 1.990 554 L HA -0.076 4.264 4.340 0.000 0.000 0.213 554 L C 2.678 179.331 176.870 -0.362 0.000 1.072 554 L CA 2.256 56.760 54.840 -0.562 0.000 0.755 554 L CB -1.130 40.150 42.059 -1.299 0.000 0.889 554 L HN 0.251 nan 8.230 nan 0.000 0.432 555 A N -0.912 121.701 122.820 -0.344 0.000 1.869 555 A HA -0.349 3.971 4.320 0.000 0.000 0.218 555 A C 2.237 179.729 177.584 -0.153 0.000 1.203 555 A CA 2.371 54.260 52.037 -0.247 0.000 0.638 555 A CB -0.952 17.917 19.000 -0.218 0.000 0.831 555 A HN 0.695 nan 8.150 nan 0.000 0.450 556 Q N -0.951 118.781 119.800 -0.114 0.000 2.050 556 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 556 Q C 2.447 178.428 176.000 -0.032 0.000 0.980 556 Q CA 1.601 57.367 55.803 -0.061 0.000 0.840 556 Q CB -0.431 28.282 28.738 -0.042 0.000 0.898 556 Q HN 0.705 nan 8.270 nan 0.000 0.424 557 A N 0.063 122.872 122.820 -0.019 0.000 1.883 557 A HA -0.191 4.129 4.320 0.000 0.000 0.217 557 A C 2.302 179.900 177.584 0.024 0.000 1.186 557 A CA 1.716 53.767 52.037 0.025 0.000 0.624 557 A CB -0.850 18.192 19.000 0.071 0.000 0.822 557 A HN 0.238 nan 8.150 nan 0.000 0.444 558 V N -0.203 119.707 119.914 -0.006 0.000 2.270 558 V HA -0.229 3.891 4.120 0.000 0.000 0.245 558 V C 3.080 179.178 176.094 0.007 0.000 1.043 558 V CA 1.926 64.232 62.300 0.010 0.000 1.014 558 V CB -1.449 30.345 31.823 -0.047 0.000 0.645 558 V HN 0.634 nan 8.190 nan 0.000 0.447 559 A N 0.017 122.822 122.820 -0.024 0.000 1.903 559 A HA -0.365 3.955 4.320 0.000 0.000 0.219 559 A C 2.340 179.926 177.584 0.003 0.000 1.191 559 A CA 2.689 54.717 52.037 -0.016 0.000 0.638 559 A CB -0.632 18.349 19.000 -0.032 0.000 0.823 559 A HN 0.572 nan 8.150 nan 0.000 0.451 560 K N -0.693 119.712 120.400 0.007 0.000 2.032 560 K HA -0.213 4.107 4.320 0.000 0.000 0.209 560 K C 1.650 178.266 176.600 0.028 0.000 1.048 560 K CA 1.719 58.016 56.287 0.017 0.000 0.927 560 K CB -0.250 32.262 32.500 0.020 0.000 0.712 560 K HN 0.423 nan 8.250 nan 0.000 0.441 561 N N 0.643 119.366 118.700 0.040 0.000 2.364 561 N HA -0.117 4.623 4.740 0.000 0.000 0.183 561 N C 1.262 176.802 175.510 0.049 0.000 1.022 561 N CA 0.989 54.072 53.050 0.054 0.000 0.883 561 N CB 0.027 38.561 38.487 0.078 0.000 0.965 561 N HN 0.297 nan 8.380 nan 0.000 0.438 562 L N -1.715 119.530 121.223 0.038 0.000 2.693 562 L HA 0.356 4.696 4.340 0.000 0.000 0.235 562 L C 0.627 177.509 176.870 0.021 0.000 1.127 562 L CA -0.126 54.733 54.840 0.030 0.000 0.914 562 L CB 0.048 42.123 42.059 0.026 0.000 1.193 562 L HN -0.008 nan 8.230 nan 0.000 0.502 563 G N 1.861 110.673 108.800 0.020 0.000 2.546 563 G HA2 -0.204 3.756 3.960 0.000 0.000 0.285 563 G HA3 -0.204 3.756 3.960 0.000 0.000 0.285 563 G C -0.504 174.403 174.900 0.011 0.000 1.105 563 G CA -0.005 45.104 45.100 0.015 0.000 1.189 563 G HN 0.250 nan 8.290 nan 0.000 0.534 564 I N 0.000 120.574 120.570 0.006 0.000 2.984 564 I HA 0.000 4.170 4.170 0.000 0.000 0.288 564 I CA 0.000 61.302 61.300 0.003 0.000 1.566 564 I CB 0.000 38.001 38.000 0.001 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494