REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hf9_1_4 DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.726 174.700 0.043 0.000 1.109 302 T CA 0.000 62.127 62.100 0.045 0.000 1.349 302 T CB 0.000 68.904 68.868 0.060 0.000 0.612 303 I N 2.213 122.812 120.570 0.047 0.000 2.603 303 I HA 0.805 4.975 4.170 0.000 0.000 0.300 303 I C -0.314 175.842 176.117 0.066 0.000 1.017 303 I CA -1.042 60.290 61.300 0.053 0.000 1.098 303 I CB 1.852 39.883 38.000 0.052 0.000 1.279 303 I HN 0.432 nan 8.210 nan 0.000 0.437 304 V N 3.324 123.282 119.914 0.074 0.000 2.925 304 V HA 0.905 5.025 4.120 0.000 0.000 0.311 304 V C -0.712 175.441 176.094 0.099 0.000 1.104 304 V CA -0.479 61.872 62.300 0.085 0.000 0.954 304 V CB 2.303 34.174 31.823 0.079 0.000 1.022 304 V HN 0.970 nan 8.190 nan 0.000 0.427 305 A N 4.799 127.687 122.820 0.113 0.000 2.547 305 A HA 0.961 5.281 4.320 0.000 0.000 0.297 305 A C -1.711 175.959 177.584 0.143 0.000 1.056 305 A CA -0.465 51.648 52.037 0.127 0.000 0.688 305 A CB 1.749 20.823 19.000 0.122 0.000 1.282 305 A HN 1.542 nan 8.150 nan 0.000 0.400 306 L N -1.229 120.096 121.223 0.170 0.000 2.506 306 L HA 0.749 5.089 4.340 0.000 0.000 0.257 306 L C -0.807 176.208 176.870 0.242 0.000 0.964 306 L CA -0.825 54.135 54.840 0.199 0.000 0.836 306 L CB 1.521 43.719 42.059 0.233 0.000 1.384 306 L HN 0.497 nan 8.230 nan 0.000 0.410 307 K N 1.790 122.331 120.400 0.236 0.000 2.234 307 K HA 0.564 4.884 4.320 0.000 0.000 0.282 307 K C -1.262 175.525 176.600 0.312 0.000 1.039 307 K CA -0.407 55.990 56.287 0.183 0.000 0.928 307 K CB 0.989 33.559 32.500 0.118 0.000 1.039 307 K HN 0.716 nan 8.250 nan 0.000 0.470 308 Y N 0.127 120.532 120.300 0.175 0.000 2.659 308 Y HA 0.584 5.134 4.550 0.000 0.000 0.333 308 Y C -2.821 173.137 175.900 0.096 0.000 1.064 308 Y CA -3.770 54.404 58.100 0.123 0.000 1.141 308 Y CB 0.156 38.672 38.460 0.094 0.000 1.316 308 Y HN 0.375 nan 8.280 nan 0.000 0.509 309 P HA 0.258 nan 4.420 nan 0.000 0.269 309 P C 0.517 177.890 177.300 0.121 0.000 1.252 309 P CA 1.440 64.613 63.100 0.122 0.000 0.780 309 P CB 0.650 32.431 31.700 0.136 0.000 0.829 310 G N 2.085 110.867 108.800 -0.031 0.000 2.184 310 G HA2 0.069 4.029 3.960 0.000 0.000 0.206 310 G HA3 0.069 4.029 3.960 0.000 0.000 0.206 310 G C 0.262 175.115 174.900 -0.079 0.000 0.995 310 G CA -0.274 44.852 45.100 0.043 0.000 0.651 310 G HN 0.927 nan 8.290 nan 0.000 0.511 311 G N -1.883 106.552 108.800 -0.609 0.000 2.427 311 G HA2 0.770 4.730 3.960 0.000 0.000 0.306 311 G HA3 0.770 4.730 3.960 0.000 0.000 0.306 311 G C -0.982 173.554 174.900 -0.607 0.000 1.280 311 G CA 0.620 45.394 45.100 -0.543 0.000 0.837 311 G HN 1.675 nan 8.290 nan 0.000 0.482 312 V N -2.591 117.217 119.914 -0.177 0.000 3.040 312 V HA 0.908 5.028 4.120 0.000 0.000 0.312 312 V C -0.613 175.632 176.094 0.252 0.000 1.115 312 V CA -1.057 61.270 62.300 0.045 0.000 0.998 312 V CB 1.205 33.085 31.823 0.095 0.000 1.042 312 V HN 1.552 nan 8.190 nan 0.000 0.433 313 V N 3.911 124.001 119.914 0.294 0.000 2.769 313 V HA 0.847 4.967 4.120 0.000 0.000 0.312 313 V C -0.654 175.546 176.094 0.176 0.000 1.061 313 V CA -0.621 61.826 62.300 0.245 0.000 0.931 313 V CB 1.877 33.843 31.823 0.239 0.000 1.010 313 V HN 1.208 nan 8.190 nan 0.000 0.433 314 M N 6.079 125.762 119.600 0.139 0.000 2.386 314 M HA 0.890 5.370 4.480 0.000 0.000 0.293 314 M C -1.320 175.034 176.300 0.089 0.000 1.120 314 M CA -0.368 55.002 55.300 0.116 0.000 0.909 314 M CB 1.990 34.662 32.600 0.119 0.000 1.661 314 M HN 0.999 nan 8.290 nan 0.000 0.452 315 A N 2.612 125.479 122.820 0.078 0.000 2.515 315 A HA 0.963 5.283 4.320 0.000 0.000 0.298 315 A C -0.956 176.660 177.584 0.052 0.000 1.059 315 A CA -0.373 51.701 52.037 0.061 0.000 0.698 315 A CB 1.972 21.012 19.000 0.068 0.000 1.289 315 A HN 1.053 nan 8.150 nan 0.000 0.404 316 G N 1.224 110.046 108.800 0.036 0.000 2.719 316 G HA2 0.547 4.507 3.960 0.000 0.000 0.298 316 G HA3 0.547 4.507 3.960 0.000 0.000 0.298 316 G C -0.906 174.009 174.900 0.025 0.000 1.411 316 G CA -0.227 44.890 45.100 0.028 0.000 0.991 316 G HN 0.940 nan 8.290 nan 0.000 0.509 317 D N 0.529 120.946 120.400 0.027 0.000 2.349 317 D HA 0.117 4.757 4.640 0.000 0.000 0.239 317 D C 0.300 176.606 176.300 0.010 0.000 1.315 317 D CA -0.348 53.665 54.000 0.022 0.000 0.937 317 D CB 1.226 42.035 40.800 0.015 0.000 1.133 317 D HN 0.282 nan 8.370 nan 0.000 0.489 318 R N -0.919 119.583 120.500 0.003 0.000 2.476 318 R HA 0.140 4.480 4.340 0.000 0.000 0.276 318 R C 0.666 176.963 176.300 -0.005 0.000 0.941 318 R CA -0.489 55.610 56.100 -0.001 0.000 1.088 318 R CB -0.017 30.283 30.300 -0.000 0.000 1.216 318 R HN 0.449 nan 8.270 nan 0.000 0.533 319 R N 1.785 122.280 120.500 -0.008 0.000 2.560 319 R HA 0.243 4.583 4.340 0.000 0.000 0.270 319 R C -0.465 175.834 176.300 -0.002 0.000 1.074 319 R CA 0.147 56.240 56.100 -0.011 0.000 1.140 319 R CB 0.777 31.066 30.300 -0.019 0.000 1.073 319 R HN 0.078 nan 8.270 nan 0.000 0.527 320 S N 0.381 116.080 115.700 -0.001 0.000 2.543 320 S HA 0.476 4.946 4.470 0.000 0.000 0.271 320 S C -1.068 173.532 174.600 0.000 0.000 1.148 320 S CA -0.676 57.526 58.200 0.003 0.000 0.914 320 S CB 1.571 64.777 63.200 0.010 0.000 1.096 320 S HN 0.764 nan 8.310 nan 0.000 0.471 321 T N -0.291 114.263 114.554 0.000 0.000 2.924 321 T HA 0.675 5.025 4.350 0.000 0.000 0.291 321 T C -0.678 174.022 174.700 0.000 0.000 1.045 321 T CA -0.688 61.411 62.100 -0.002 0.000 1.015 321 T CB 1.804 70.669 68.868 -0.004 0.000 1.103 321 T HN 0.735 nan 8.240 nan 0.000 0.496 322 Q N 0.811 120.610 119.800 -0.001 0.000 2.700 322 Q HA 0.508 4.848 4.340 0.000 0.000 0.249 322 Q C 0.782 176.781 176.000 -0.001 0.000 1.033 322 Q CA 0.506 56.309 55.803 -0.000 0.000 0.804 322 Q CB -0.205 28.533 28.738 0.000 0.000 1.164 322 Q HN 1.324 nan 8.270 nan 0.000 0.500 323 G N 2.731 111.531 108.800 -0.001 0.000 2.552 323 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 323 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 323 G C 0.562 175.461 174.900 -0.003 0.000 1.174 323 G CA 0.240 45.339 45.100 -0.001 0.000 0.955 323 G HN 0.537 nan 8.290 nan 0.000 0.546 324 N N 0.513 119.211 118.700 -0.004 0.000 2.368 324 N HA 0.173 4.913 4.740 0.000 0.000 0.176 324 N C 1.431 176.936 175.510 -0.008 0.000 1.021 324 N CA 0.623 53.669 53.050 -0.006 0.000 0.888 324 N CB -0.179 38.304 38.487 -0.007 0.000 0.995 324 N HN 0.579 nan 8.380 nan 0.000 0.437 325 M N 1.007 120.603 119.600 -0.007 0.000 2.251 325 M HA 0.051 4.531 4.480 0.000 0.000 0.343 325 M C 0.053 176.348 176.300 -0.008 0.000 1.245 325 M CA 0.485 55.781 55.300 -0.007 0.000 1.061 325 M CB 0.810 33.407 32.600 -0.005 0.000 1.723 325 M HN -0.078 nan 8.290 nan 0.000 0.449 326 I N 2.404 122.969 120.570 -0.010 0.000 2.337 326 I HA 0.044 4.214 4.170 0.000 0.000 0.291 326 I C 0.902 177.015 176.117 -0.007 0.000 1.046 326 I CA 0.066 61.360 61.300 -0.011 0.000 1.324 326 I CB 0.997 38.988 38.000 -0.016 0.000 1.409 326 I HN 0.844 nan 8.210 nan 0.000 0.494 327 S N 3.457 119.155 115.700 -0.004 0.000 2.524 327 S HA 0.377 4.847 4.470 0.000 0.000 0.215 327 S C 0.530 175.132 174.600 0.002 0.000 0.986 327 S CA -0.140 58.060 58.200 0.000 0.000 0.911 327 S CB 0.567 63.769 63.200 0.002 0.000 0.805 327 S HN 0.729 nan 8.310 nan 0.000 0.501 328 G N 0.405 109.206 108.800 0.000 0.000 2.755 328 G HA2 0.546 4.506 3.960 0.000 0.000 0.297 328 G HA3 0.546 4.506 3.960 0.000 0.000 0.297 328 G C -0.333 174.565 174.900 -0.004 0.000 1.441 328 G CA -0.953 44.149 45.100 0.003 0.000 0.964 328 G HN 0.094 nan 8.290 nan 0.000 0.540 329 R N 0.274 120.771 120.500 -0.005 0.000 2.509 329 R HA 0.160 4.500 4.340 0.000 0.000 0.297 329 R C 0.258 176.553 176.300 -0.009 0.000 0.951 329 R CA 0.307 56.398 56.100 -0.014 0.000 1.103 329 R CB 1.065 31.352 30.300 -0.022 0.000 1.283 329 R HN 0.647 nan 8.270 nan 0.000 0.534 330 D N 0.240 120.643 120.400 0.004 0.000 2.469 330 D HA 0.031 4.671 4.640 0.000 0.000 0.213 330 D C 0.419 176.731 176.300 0.020 0.000 1.135 330 D CA -0.116 53.893 54.000 0.014 0.000 0.834 330 D CB 0.349 41.162 40.800 0.021 0.000 1.009 330 D HN -0.204 nan 8.370 nan 0.000 0.507 331 V N 2.282 122.207 119.914 0.018 0.000 2.475 331 V HA -0.038 4.082 4.120 0.000 0.000 0.292 331 V C 0.888 176.985 176.094 0.004 0.000 1.003 331 V CA 0.267 62.583 62.300 0.025 0.000 1.120 331 V CB -0.056 31.782 31.823 0.025 0.000 0.937 331 V HN 0.048 nan 8.190 nan 0.000 0.476 332 R N 4.933 125.431 120.500 -0.003 0.000 2.234 332 R HA 0.276 4.616 4.340 0.000 0.000 0.324 332 R C 0.492 176.696 176.300 -0.160 0.000 1.054 332 R CA -0.297 55.723 56.100 -0.134 0.000 0.912 332 R CB 1.019 31.180 30.300 -0.231 0.000 1.030 332 R HN 0.636 nan 8.270 nan 0.000 0.455 333 K N 0.968 121.268 120.400 -0.166 0.000 2.391 333 K HA 0.153 4.473 4.320 0.000 0.000 0.197 333 K C 0.011 176.553 176.600 -0.098 0.000 1.087 333 K CA 0.230 56.481 56.287 -0.061 0.000 1.012 333 K CB 1.105 33.603 32.500 -0.004 0.000 0.925 333 K HN 0.205 nan 8.250 nan 0.000 0.547 334 V N 1.912 121.672 119.914 -0.257 0.000 2.417 334 V HA 0.336 4.456 4.120 0.000 0.000 0.291 334 V C -1.093 174.799 176.094 -0.337 0.000 1.024 334 V CA -0.714 61.495 62.300 -0.153 0.000 0.861 334 V CB 0.678 32.465 31.823 -0.059 0.000 0.985 334 V HN 0.055 nan 8.190 nan 0.000 0.436 335 Y N 3.534 123.891 120.300 0.096 0.000 2.512 335 Y HA 0.583 5.133 4.550 0.000 0.000 0.348 335 Y C 0.219 176.178 175.900 0.100 0.000 0.990 335 Y CA -0.901 57.253 58.100 0.090 0.000 1.033 335 Y CB 1.994 40.509 38.460 0.093 0.000 1.259 335 Y HN 0.420 nan 8.280 nan 0.000 0.461 336 I N 2.145 122.868 120.570 0.255 0.000 2.441 336 I HA 0.094 4.264 4.170 0.000 0.000 0.287 336 I C 0.712 176.930 176.117 0.168 0.000 1.049 336 I CA 0.163 61.568 61.300 0.176 0.000 1.381 336 I CB 1.400 39.467 38.000 0.111 0.000 1.409 336 I HN 0.853 nan 8.210 nan 0.000 0.523 337 T N -0.146 114.506 114.554 0.164 0.000 2.990 337 T HA 0.154 4.504 4.350 0.000 0.000 0.250 337 T C 0.062 174.786 174.700 0.040 0.000 1.041 337 T CA -0.127 62.050 62.100 0.129 0.000 1.010 337 T CB 0.102 69.122 68.868 0.253 0.000 1.003 337 T HN 0.763 nan 8.240 nan 0.000 0.499 338 D N -0.385 120.050 120.400 0.058 0.000 2.865 338 D HA 0.106 4.746 4.640 0.000 0.000 0.343 338 D C -0.576 175.738 176.300 0.023 0.000 1.372 338 D CA -0.514 53.504 54.000 0.030 0.000 0.862 338 D CB 0.100 40.911 40.800 0.018 0.000 1.425 338 D HN -0.213 nan 8.370 nan 0.000 0.501 339 D N -1.039 119.356 120.400 -0.008 0.000 2.221 339 D HA -0.123 4.517 4.640 0.000 0.000 0.204 339 D C 0.318 176.369 176.300 -0.414 0.000 0.982 339 D CA 1.506 55.385 54.000 -0.201 0.000 0.857 339 D CB 0.063 40.749 40.800 -0.191 0.000 0.934 339 D HN 0.376 nan 8.370 nan 0.000 0.475 340 Y N -0.843 119.520 120.300 0.105 0.000 2.738 340 Y HA 0.155 4.705 4.550 0.000 0.000 0.249 340 Y C 0.389 176.409 175.900 0.200 0.000 1.157 340 Y CA -0.432 57.757 58.100 0.147 0.000 1.189 340 Y CB 0.899 39.468 38.460 0.181 0.000 1.262 340 Y HN -0.194 nan 8.280 nan 0.000 0.554 341 T N -1.684 113.034 114.554 0.273 0.000 2.883 341 T HA 0.920 5.270 4.350 0.000 0.000 0.301 341 T C -0.908 173.933 174.700 0.235 0.000 1.158 341 T CA -0.790 61.489 62.100 0.297 0.000 1.007 341 T CB 2.213 71.290 68.868 0.350 0.000 1.186 341 T HN 0.099 nan 8.240 nan 0.000 0.499 342 A N 1.470 124.437 122.820 0.245 0.000 2.520 342 A HA 0.880 5.200 4.320 0.000 0.000 0.298 342 A C -0.064 177.659 177.584 0.231 0.000 1.051 342 A CA -0.625 51.545 52.037 0.223 0.000 0.690 342 A CB 1.590 20.695 19.000 0.175 0.000 1.281 342 A HN 1.614 nan 8.150 nan 0.000 0.402 343 T N -0.578 114.123 114.554 0.246 0.000 2.856 343 T HA 0.770 5.120 4.350 0.000 0.000 0.283 343 T C 0.096 174.918 174.700 0.203 0.000 1.008 343 T CA -0.029 62.207 62.100 0.226 0.000 0.997 343 T CB 1.653 70.682 68.868 0.268 0.000 0.992 343 T HN 1.642 nan 8.240 nan 0.000 0.454 344 G N 1.989 110.876 108.800 0.145 0.000 2.513 344 G HA2 0.662 4.622 3.960 0.000 0.000 0.317 344 G HA3 0.662 4.622 3.960 0.000 0.000 0.317 344 G C -1.338 173.596 174.900 0.058 0.000 1.277 344 G CA -0.862 44.300 45.100 0.103 0.000 0.955 344 G HN 0.743 nan 8.290 nan 0.000 0.484 345 I N 1.077 121.671 120.570 0.039 0.000 2.498 345 I HA 0.468 4.638 4.170 0.000 0.000 0.290 345 I C 0.601 176.712 176.117 -0.010 0.000 1.032 345 I CA -0.795 60.484 61.300 -0.035 0.000 1.073 345 I CB 2.356 40.300 38.000 -0.094 0.000 1.251 345 I HN 0.570 nan 8.210 nan 0.000 0.426 346 A N 4.873 127.681 122.820 -0.021 0.000 3.091 346 A HA 0.736 5.056 4.320 0.000 0.000 0.264 346 A C 0.541 178.120 177.584 -0.010 0.000 1.673 346 A CA 0.337 52.372 52.037 -0.003 0.000 1.362 346 A CB -1.156 17.845 19.000 0.003 0.000 1.137 346 A HN 0.882 nan 8.150 nan 0.000 0.617 347 G N -0.533 108.265 108.800 -0.003 0.000 3.058 347 G HA2 0.567 4.527 3.960 0.000 0.000 0.282 347 G HA3 0.567 4.527 3.960 0.000 0.000 0.282 347 G C 0.131 175.040 174.900 0.015 0.000 1.248 347 G CA 0.266 45.364 45.100 -0.004 0.000 0.822 347 G HN 0.732 nan 8.290 nan 0.000 0.579 348 T N -1.608 112.956 114.554 0.016 0.000 2.802 348 T HA 0.432 4.782 4.350 0.000 0.000 0.305 348 T C 1.853 176.583 174.700 0.051 0.000 1.053 348 T CA 0.992 63.108 62.100 0.027 0.000 1.058 348 T CB 1.135 70.016 68.868 0.021 0.000 0.988 348 T HN 1.398 nan 8.240 nan 0.000 0.539 349 A N 2.107 124.961 122.820 0.057 0.000 1.917 349 A HA 0.088 4.408 4.320 0.000 0.000 0.219 349 A C 2.702 180.349 177.584 0.105 0.000 1.182 349 A CA 2.206 54.297 52.037 0.090 0.000 0.633 349 A CB -1.577 17.470 19.000 0.078 0.000 0.819 349 A HN 1.323 nan 8.150 nan 0.000 0.448 350 A N -0.709 122.152 122.820 0.068 0.000 1.873 350 A HA 0.050 4.370 4.320 0.000 0.000 0.215 350 A C 2.224 179.844 177.584 0.059 0.000 1.186 350 A CA 1.660 53.729 52.037 0.054 0.000 0.616 350 A CB -0.962 18.059 19.000 0.035 0.000 0.823 350 A HN 0.420 nan 8.150 nan 0.000 0.442 351 V N 0.113 120.060 119.914 0.056 0.000 2.332 351 V HA -0.292 3.828 4.120 0.000 0.000 0.248 351 V C 3.053 179.208 176.094 0.101 0.000 1.055 351 V CA 2.059 64.393 62.300 0.057 0.000 1.038 351 V CB -1.364 30.468 31.823 0.016 0.000 0.651 351 V HN 0.615 nan 8.190 nan 0.000 0.450 352 A N 0.203 123.098 122.820 0.126 0.000 1.877 352 A HA -0.149 4.171 4.320 0.000 0.000 0.216 352 A C 2.349 180.084 177.584 0.251 0.000 1.186 352 A CA 2.339 54.508 52.037 0.220 0.000 0.620 352 A CB -0.680 18.480 19.000 0.268 0.000 0.822 352 A HN 0.423 nan 8.150 nan 0.000 0.443 353 V N -0.578 119.407 119.914 0.117 0.000 2.255 353 V HA -0.174 3.946 4.120 0.000 0.000 0.243 353 V C 2.312 178.332 176.094 -0.123 0.000 1.038 353 V CA 1.766 63.911 62.300 -0.257 0.000 1.008 353 V CB -1.170 30.516 31.823 -0.228 0.000 0.645 353 V HN 0.426 nan 8.190 nan 0.000 0.449 354 E N -0.088 120.103 120.200 -0.016 0.000 2.171 354 E HA -0.233 4.117 4.350 0.000 0.000 0.197 354 E C 1.902 178.530 176.600 0.045 0.000 0.997 354 E CA 1.730 58.133 56.400 0.004 0.000 0.810 354 E CB -0.400 29.317 29.700 0.029 0.000 0.738 354 E HN 0.718 nan 8.360 nan 0.000 0.467 355 F N 0.848 120.771 119.950 -0.045 0.000 2.118 355 F HA -0.042 4.485 4.527 -0.000 0.000 0.293 355 F C 2.302 178.101 175.800 -0.003 0.000 1.102 355 F CA 1.310 59.291 58.000 -0.033 0.000 1.247 355 F CB -0.238 38.736 39.000 -0.042 0.000 1.017 355 F HN -0.012 nan 8.300 nan 0.000 0.475 356 A N 0.747 123.642 122.820 0.125 0.000 1.883 356 A HA -0.257 4.063 4.320 0.000 0.000 0.217 356 A C 2.292 179.843 177.584 -0.055 0.000 1.186 356 A CA 1.979 54.050 52.037 0.057 0.000 0.624 356 A CB -0.994 18.082 19.000 0.126 0.000 0.822 356 A HN 0.486 nan 8.150 nan 0.000 0.444 357 R N -1.001 119.429 120.500 -0.118 0.000 2.094 357 R HA -0.184 4.156 4.340 0.000 0.000 0.239 357 R C 2.065 178.302 176.300 -0.105 0.000 1.137 357 R CA 1.902 57.933 56.100 -0.116 0.000 0.943 357 R CB -0.493 29.735 30.300 -0.121 0.000 0.850 357 R HN 0.423 nan 8.270 nan 0.000 0.433 358 L N 0.019 121.163 121.223 -0.132 0.000 2.012 358 L HA -0.215 4.125 4.340 0.000 0.000 0.210 358 L C 2.042 178.827 176.870 -0.141 0.000 1.073 358 L CA 1.854 56.605 54.840 -0.149 0.000 0.748 358 L CB -1.092 40.854 42.059 -0.190 0.000 0.891 358 L HN 0.277 nan 8.230 nan 0.000 0.431 359 Y N 0.197 120.276 120.300 -0.368 0.000 2.181 359 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 359 Y C 2.384 178.186 175.900 -0.164 0.000 1.146 359 Y CA 1.655 59.563 58.100 -0.320 0.000 1.164 359 Y CB -0.728 37.494 38.460 -0.397 0.000 0.982 359 Y HN 0.258 nan 8.280 nan 0.000 0.515 360 A N -0.864 121.873 122.820 -0.137 0.000 1.898 360 A HA -0.129 4.191 4.320 0.000 0.000 0.216 360 A C 2.420 179.914 177.584 -0.149 0.000 1.181 360 A CA 1.849 53.788 52.037 -0.164 0.000 0.620 360 A CB -1.303 17.660 19.000 -0.061 0.000 0.819 360 A HN 0.308 nan 8.150 nan 0.000 0.442 361 V N 0.174 120.021 119.914 -0.111 0.000 2.287 361 V HA -0.281 3.839 4.120 0.000 0.000 0.248 361 V C 2.524 178.579 176.094 -0.065 0.000 1.053 361 V CA 2.305 64.560 62.300 -0.075 0.000 1.027 361 V CB -0.729 31.046 31.823 -0.080 0.000 0.646 361 V HN 0.601 nan 8.190 nan 0.000 0.447 362 E N -0.177 119.950 120.200 -0.121 0.000 2.038 362 E HA -0.220 4.130 4.350 0.000 0.000 0.195 362 E C 2.280 178.846 176.600 -0.058 0.000 1.000 362 E CA 1.586 57.934 56.400 -0.086 0.000 0.803 362 E CB -0.238 29.394 29.700 -0.113 0.000 0.750 362 E HN 0.511 nan 8.360 nan 0.000 0.448 363 L N 0.524 121.607 121.223 -0.234 0.000 1.990 363 L HA -0.258 4.082 4.340 0.000 0.000 0.213 363 L C 2.743 179.601 176.870 -0.021 0.000 1.072 363 L CA 1.828 56.548 54.840 -0.201 0.000 0.755 363 L CB -0.581 41.267 42.059 -0.352 0.000 0.889 363 L HN 0.227 nan 8.230 nan 0.000 0.432 364 E N -0.705 119.483 120.200 -0.020 0.000 2.072 364 E HA -0.278 4.072 4.350 0.000 0.000 0.191 364 E C 2.267 178.907 176.600 0.065 0.000 0.985 364 E CA 1.018 57.433 56.400 0.024 0.000 0.801 364 E CB -0.219 29.484 29.700 0.005 0.000 0.750 364 E HN 0.452 nan 8.360 nan 0.000 0.452 365 H N -0.602 118.461 119.070 -0.013 0.000 2.321 365 H HA -0.256 4.300 4.556 0.000 0.000 0.295 365 H C 1.991 177.334 175.328 0.024 0.000 1.102 365 H CA 2.199 58.245 56.048 -0.003 0.000 1.266 365 H CB -0.362 29.395 29.762 -0.008 0.000 1.363 365 H HN 0.406 nan 8.280 nan 0.000 0.492 366 Y N 1.387 121.677 120.300 -0.016 0.000 2.181 366 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 366 Y C 2.826 178.669 175.900 -0.094 0.000 1.146 366 Y CA 2.058 60.115 58.100 -0.072 0.000 1.164 366 Y CB -0.300 38.141 38.460 -0.033 0.000 0.982 366 Y HN 0.323 nan 8.280 nan 0.000 0.515 367 E N 0.265 120.523 120.200 0.097 0.000 2.077 367 E HA -0.238 4.112 4.350 0.000 0.000 0.193 367 E C 2.050 178.580 176.600 -0.116 0.000 0.989 367 E CA 1.477 57.883 56.400 0.010 0.000 0.800 367 E CB -0.067 29.676 29.700 0.071 0.000 0.746 367 E HN 0.500 nan 8.360 nan 0.000 0.452 368 K N 0.148 120.474 120.400 -0.122 0.000 2.097 368 K HA -0.110 4.210 4.320 0.000 0.000 0.206 368 K C 2.285 178.763 176.600 -0.203 0.000 1.049 368 K CA 0.964 57.169 56.287 -0.137 0.000 0.933 368 K CB -0.056 32.374 32.500 -0.117 0.000 0.717 368 K HN 0.231 nan 8.250 nan 0.000 0.442 369 L N 0.777 121.813 121.223 -0.312 0.000 2.072 369 L HA -0.144 4.196 4.340 0.000 0.000 0.205 369 L C 1.812 178.494 176.870 -0.314 0.000 1.079 369 L CA 1.109 55.750 54.840 -0.332 0.000 0.752 369 L CB -0.050 41.755 42.059 -0.424 0.000 0.906 369 L HN 0.158 nan 8.230 nan 0.000 0.436 370 E N -1.050 118.894 120.200 -0.426 0.000 2.489 370 E HA 0.135 4.485 4.350 0.000 0.000 0.204 370 E C 1.485 177.957 176.600 -0.213 0.000 1.006 370 E CA 0.764 56.931 56.400 -0.389 0.000 0.936 370 E CB 1.060 30.337 29.700 -0.706 0.000 1.002 370 E HN 0.438 nan 8.360 nan 0.000 0.488 371 G N 1.230 109.932 108.800 -0.162 0.000 2.320 371 G HA2 -0.310 3.650 3.960 0.000 0.000 0.242 371 G HA3 -0.310 3.650 3.960 0.000 0.000 0.242 371 G C 0.545 175.430 174.900 -0.025 0.000 1.033 371 G CA 0.542 45.597 45.100 -0.076 0.000 0.620 371 G HN 0.331 nan 8.290 nan 0.000 0.517 372 V N -2.766 117.142 119.914 -0.010 0.000 3.102 372 V HA 0.917 5.037 4.120 0.000 0.000 0.312 372 V C -2.698 173.502 176.094 0.176 0.000 1.135 372 V CA -2.563 59.786 62.300 0.081 0.000 1.022 372 V CB 1.996 33.884 31.823 0.108 0.000 1.056 372 V HN 0.081 nan 8.190 nan 0.000 0.436 373 P HA 0.406 nan 4.420 nan 0.000 0.274 373 P C -0.310 177.068 177.300 0.130 0.000 1.237 373 P CA -0.431 62.771 63.100 0.170 0.000 0.793 373 P CB 0.474 32.230 31.700 0.092 0.000 0.977 374 L N 0.766 121.950 121.223 -0.065 0.000 2.467 374 L HA 0.136 4.476 4.340 0.000 0.000 0.270 374 L C 1.432 178.201 176.870 -0.168 0.000 1.205 374 L CA -0.002 54.671 54.840 -0.278 0.000 0.828 374 L CB -0.118 41.650 42.059 -0.484 0.000 1.101 374 L HN 0.495 nan 8.230 nan 0.000 0.479 375 T N -1.647 112.812 114.554 -0.158 0.000 2.748 375 T HA -0.009 4.341 4.350 0.000 0.000 0.304 375 T C 0.891 175.530 174.700 -0.102 0.000 1.041 375 T CA -0.219 61.797 62.100 -0.141 0.000 1.033 375 T CB 0.429 69.255 68.868 -0.070 0.000 0.995 375 T HN 0.431 nan 8.240 nan 0.000 0.536 376 F N 1.551 121.390 119.950 -0.185 0.000 2.134 376 F HA 0.039 4.566 4.527 0.000 0.000 0.299 376 F C 2.669 178.385 175.800 -0.139 0.000 1.097 376 F CA 1.686 59.604 58.000 -0.137 0.000 1.264 376 F CB -1.113 37.816 39.000 -0.119 0.000 1.001 376 F HN 0.775 nan 8.300 nan 0.000 0.479 377 A N 0.318 123.082 122.820 -0.094 0.000 1.903 377 A HA -0.194 4.126 4.320 0.000 0.000 0.219 377 A C 2.536 179.935 177.584 -0.309 0.000 1.191 377 A CA 2.061 53.965 52.037 -0.221 0.000 0.638 377 A CB -1.856 17.077 19.000 -0.112 0.000 0.823 377 A HN 0.519 nan 8.150 nan 0.000 0.451 378 G N -0.537 108.113 108.800 -0.250 0.000 2.446 378 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 378 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 378 G C 1.665 176.384 174.900 -0.301 0.000 1.168 378 G CA 1.166 46.103 45.100 -0.271 0.000 0.771 378 G HN 0.603 nan 8.290 nan 0.000 0.551 379 K N -0.049 120.149 120.400 -0.336 0.000 2.044 379 K HA -0.045 4.275 4.320 0.000 0.000 0.210 379 K C 2.445 178.906 176.600 -0.233 0.000 1.049 379 K CA 1.244 57.365 56.287 -0.278 0.000 0.927 379 K CB -0.300 32.001 32.500 -0.331 0.000 0.713 379 K HN 0.339 nan 8.250 nan 0.000 0.443 380 I N 1.258 121.542 120.570 -0.477 0.000 2.226 380 I HA -0.294 3.876 4.170 0.000 0.000 0.245 380 I C 2.281 178.182 176.117 -0.360 0.000 1.100 380 I CA 0.951 61.977 61.300 -0.456 0.000 1.374 380 I CB -0.375 37.196 38.000 -0.715 0.000 1.057 380 I HN 0.230 nan 8.210 nan 0.000 0.413 381 N N 1.191 119.673 118.700 -0.363 0.000 2.025 381 N HA -0.194 4.546 4.740 0.000 0.000 0.194 381 N C 1.937 177.382 175.510 -0.108 0.000 1.044 381 N CA 1.537 54.437 53.050 -0.251 0.000 0.851 381 N CB -0.065 38.301 38.487 -0.202 0.000 1.036 381 N HN 0.040 nan 8.380 nan 0.000 0.422 382 R N 0.720 121.171 120.500 -0.081 0.000 2.117 382 R HA -0.122 4.218 4.340 0.000 0.000 0.243 382 R C 2.197 178.539 176.300 0.071 0.000 1.143 382 R CA 0.604 56.705 56.100 0.002 0.000 0.968 382 R CB -1.439 28.858 30.300 -0.005 0.000 0.863 382 R HN 0.408 nan 8.270 nan 0.000 0.444 383 L N 0.280 121.561 121.223 0.095 0.000 1.994 383 L HA -0.162 4.178 4.340 0.000 0.000 0.208 383 L C 2.270 179.143 176.870 0.005 0.000 1.071 383 L CA 1.807 56.617 54.840 -0.049 0.000 0.745 383 L CB -0.528 41.438 42.059 -0.154 0.000 0.892 383 L HN 0.208 nan 8.230 nan 0.000 0.431 384 A N 0.015 122.920 122.820 0.142 0.000 1.902 384 A HA -0.214 4.106 4.320 0.000 0.000 0.217 384 A C 2.091 179.765 177.584 0.150 0.000 1.181 384 A CA 1.571 53.794 52.037 0.311 0.000 0.623 384 A CB -0.676 18.527 19.000 0.338 0.000 0.818 384 A HN 0.466 nan 8.150 nan 0.000 0.443 385 I N -0.848 119.772 120.570 0.083 0.000 2.151 385 I HA -0.353 3.817 4.170 0.000 0.000 0.243 385 I C 2.740 178.882 176.117 0.040 0.000 1.080 385 I CA 2.167 63.501 61.300 0.057 0.000 1.339 385 I CB -0.259 37.760 38.000 0.031 0.000 1.039 385 I HN 0.525 nan 8.210 nan 0.000 0.409 386 M N 0.310 119.923 119.600 0.022 0.000 2.080 386 M HA -0.209 4.271 4.480 0.000 0.000 0.260 386 M C 2.281 178.612 176.300 0.052 0.000 1.068 386 M CA 1.875 57.184 55.300 0.014 0.000 1.109 386 M CB -0.046 32.528 32.600 -0.044 0.000 1.342 386 M HN 0.030 nan 8.290 nan 0.000 0.405 387 V N 0.710 120.630 119.914 0.011 0.000 2.295 387 V HA -0.284 3.836 4.120 0.000 0.000 0.246 387 V C 2.362 178.452 176.094 -0.007 0.000 1.049 387 V CA 2.159 64.421 62.300 -0.063 0.000 1.024 387 V CB -0.827 30.780 31.823 -0.361 0.000 0.648 387 V HN 0.511 nan 8.190 nan 0.000 0.447 388 R N 0.026 120.550 120.500 0.041 0.000 2.152 388 R HA -0.106 4.234 4.340 0.000 0.000 0.232 388 R C 2.398 178.720 176.300 0.037 0.000 1.117 388 R CA 1.253 57.386 56.100 0.055 0.000 0.981 388 R CB -0.726 29.623 30.300 0.082 0.000 0.870 388 R HN 0.616 nan 8.270 nan 0.000 0.451 389 G N 0.887 109.708 108.800 0.034 0.000 2.422 389 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 389 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 389 G C 1.165 176.080 174.900 0.024 0.000 1.146 389 G CA 0.621 45.737 45.100 0.027 0.000 0.769 389 G HN 0.262 nan 8.290 nan 0.000 0.547 390 N N -0.045 118.672 118.700 0.028 0.000 2.424 390 N HA 0.125 4.865 4.740 0.000 0.000 0.178 390 N C 1.962 177.476 175.510 0.006 0.000 1.060 390 N CA 0.158 53.222 53.050 0.023 0.000 0.901 390 N CB 0.136 38.648 38.487 0.043 0.000 0.979 390 N HN 0.274 nan 8.380 nan 0.000 0.451 391 L N -0.091 121.134 121.223 0.003 0.000 2.418 391 L HA 0.181 4.521 4.340 0.000 0.000 0.218 391 L C 1.971 178.845 176.870 0.007 0.000 1.125 391 L CA 0.263 55.103 54.840 0.001 0.000 0.835 391 L CB -0.077 41.984 42.059 0.003 0.000 0.953 391 L HN 0.073 nan 8.230 nan 0.000 0.454 392 A N 0.041 122.868 122.820 0.012 0.000 1.984 392 A HA 0.352 4.672 4.320 0.000 0.000 0.214 392 A C 1.378 178.967 177.584 0.008 0.000 1.173 392 A CA 0.796 52.840 52.037 0.012 0.000 0.673 392 A CB -0.126 18.883 19.000 0.015 0.000 0.830 392 A HN 0.286 nan 8.150 nan 0.000 0.453 400 A N 1.635 124.389 122.820 -0.110 0.000 2.506 400 A HA 0.669 4.989 4.320 0.000 0.000 0.320 400 A C -0.405 177.036 177.584 -0.237 0.000 1.424 400 A CA -0.154 51.787 52.037 -0.161 0.000 1.044 400 A CB 0.153 19.038 19.000 -0.192 0.000 1.140 400 A HN 0.241 nan 8.150 nan 0.000 0.538 401 L N 4.780 125.907 121.223 -0.160 0.000 2.265 401 L HA 0.433 4.773 4.340 0.000 0.000 0.289 401 L C -2.180 174.612 176.870 -0.130 0.000 1.033 401 L CA -2.085 52.670 54.840 -0.142 0.000 0.814 401 L CB 0.643 42.693 42.059 -0.015 0.000 1.203 401 L HN 0.385 nan 8.230 nan 0.000 0.423 402 P HA 0.332 nan 4.420 nan 0.000 0.276 402 P C -0.783 176.582 177.300 0.108 0.000 1.252 402 P CA -0.561 62.446 63.100 -0.156 0.000 0.802 402 P CB 1.249 32.744 31.700 -0.341 0.000 1.035 403 L N 1.917 123.212 121.223 0.119 0.000 2.406 403 L HA 0.478 4.818 4.340 0.000 0.000 0.272 403 L C -1.223 175.756 176.870 0.181 0.000 0.980 403 L CA -1.061 53.880 54.840 0.168 0.000 0.831 403 L CB 1.623 43.753 42.059 0.119 0.000 1.253 403 L HN 0.265 nan 8.230 nan 0.000 0.406 404 L N 4.865 126.220 121.223 0.221 0.000 2.322 404 L HA 0.820 5.160 4.340 0.000 0.000 0.281 404 L C -0.496 176.517 176.870 0.238 0.000 1.014 404 L CA 0.060 55.035 54.840 0.226 0.000 0.815 404 L CB 1.640 43.839 42.059 0.232 0.000 1.247 404 L HN 0.647 nan 8.230 nan 0.000 0.421 405 A N 3.337 126.300 122.820 0.239 0.000 2.342 405 A HA 0.963 5.283 4.320 0.000 0.000 0.323 405 A C -0.277 177.473 177.584 0.277 0.000 1.125 405 A CA 0.122 52.295 52.037 0.226 0.000 0.785 405 A CB 1.360 20.468 19.000 0.181 0.000 1.221 405 A HN 1.000 nan 8.150 nan 0.000 0.463 406 G N -0.643 108.307 108.800 0.251 0.000 2.660 406 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 406 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 406 G C -2.163 172.800 174.900 0.105 0.000 1.432 406 G CA -0.401 44.875 45.100 0.293 0.000 0.807 406 G HN 0.937 nan 8.290 nan 0.000 0.485 407 Y N 0.747 121.059 120.300 0.020 0.000 2.361 407 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 407 Y C -1.140 174.628 175.900 -0.219 0.000 0.965 407 Y CA -0.863 57.187 58.100 -0.084 0.000 1.091 407 Y CB 2.360 40.894 38.460 0.123 0.000 1.182 407 Y HN 0.468 nan 8.280 nan 0.000 0.450 408 D N 6.718 126.732 120.400 -0.642 0.000 2.428 408 D HA 0.152 4.792 4.640 0.000 0.000 0.221 408 D C 1.274 177.332 176.300 -0.404 0.000 1.123 408 D CA -0.213 53.501 54.000 -0.476 0.000 0.869 408 D CB 0.508 41.007 40.800 -0.501 0.000 1.032 408 D HN 0.656 nan 8.370 nan 0.000 0.506 409 I N 1.354 121.781 120.570 -0.238 0.000 2.286 409 I HA -0.193 3.977 4.170 0.000 0.000 0.248 409 I C 0.960 177.126 176.117 0.082 0.000 1.115 409 I CA 0.889 62.149 61.300 -0.067 0.000 1.392 409 I CB -0.589 37.336 38.000 -0.125 0.000 1.065 409 I HN 0.272 nan 8.210 nan 0.000 0.418 410 H N 2.068 121.065 119.070 -0.122 0.000 2.567 410 H HA 0.354 4.910 4.556 0.000 0.000 0.276 410 H C 1.048 176.319 175.328 -0.094 0.000 1.016 410 H CA -0.176 55.825 56.048 -0.079 0.000 1.186 410 H CB -0.691 29.043 29.762 -0.047 0.000 1.351 410 H HN 0.461 nan 8.280 nan 0.000 0.605 411 A N 0.511 123.310 122.820 -0.036 0.000 2.401 411 A HA 0.257 4.577 4.320 0.000 0.000 0.259 411 A C 1.603 179.145 177.584 -0.070 0.000 1.103 411 A CA 0.227 52.208 52.037 -0.093 0.000 0.789 411 A CB 0.383 19.256 19.000 -0.213 0.000 1.035 411 A HN 0.452 nan 8.150 nan 0.000 0.491 412 S N 1.489 117.157 115.700 -0.052 0.000 2.353 412 S HA -0.152 4.318 4.470 0.000 0.000 0.222 412 S C 0.628 175.204 174.600 -0.040 0.000 1.035 412 S CA 1.472 59.649 58.200 -0.038 0.000 1.025 412 S CB -0.379 62.803 63.200 -0.029 0.000 0.902 412 S HN 0.810 nan 8.310 nan 0.000 0.440 413 D N 2.418 122.786 120.400 -0.054 0.000 2.373 413 D HA 0.418 5.058 4.640 0.000 0.000 0.227 413 D C -2.187 174.072 176.300 -0.068 0.000 1.091 413 D CA -2.715 51.258 54.000 -0.046 0.000 0.840 413 D CB 1.617 42.394 40.800 -0.039 0.000 1.060 413 D HN -0.043 nan 8.370 nan 0.000 0.502 414 P HA -0.088 nan 4.420 nan 0.000 0.223 414 P C 1.251 178.567 177.300 0.027 0.000 1.151 414 P CA 0.629 63.736 63.100 0.012 0.000 0.787 414 P CB 0.381 32.137 31.700 0.094 0.000 0.788 415 Q N -0.079 119.726 119.800 0.008 0.000 2.084 415 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 415 Q C 1.293 177.273 176.000 -0.033 0.000 0.978 415 Q CA 1.772 57.582 55.803 0.012 0.000 0.844 415 Q CB -0.781 27.965 28.738 0.013 0.000 0.898 415 Q HN 0.344 nan 8.270 nan 0.000 0.426 416 S N -1.066 114.591 115.700 -0.072 0.000 2.449 416 S HA 0.580 5.050 4.470 0.000 0.000 0.237 416 S C 0.725 175.205 174.600 -0.200 0.000 1.214 416 S CA 0.033 58.172 58.200 -0.102 0.000 1.226 416 S CB 0.830 63.990 63.200 -0.065 0.000 0.904 416 S HN 0.248 nan 8.310 nan 0.000 0.490 417 A N 0.839 123.467 122.820 -0.321 0.000 2.275 417 A HA 0.603 4.923 4.320 0.000 0.000 0.212 417 A C 1.253 178.450 177.584 -0.645 0.000 1.201 417 A CA 0.051 51.715 52.037 -0.621 0.000 0.843 417 A CB -0.516 17.807 19.000 -1.128 0.000 0.873 417 A HN 0.706 nan 8.150 nan 0.000 0.492 418 G N 0.167 108.762 108.800 -0.341 0.000 2.491 418 G HA2 0.463 4.423 3.960 0.000 0.000 0.242 418 G HA3 0.463 4.423 3.960 0.000 0.000 0.242 418 G C -0.176 174.588 174.900 -0.227 0.000 1.266 418 G CA -0.348 44.631 45.100 -0.201 0.000 0.844 418 G HN 0.235 nan 8.290 nan 0.000 0.571 419 R N 1.029 121.409 120.500 -0.200 0.000 2.621 419 R HA 0.454 4.794 4.340 0.000 0.000 0.284 419 R C -0.977 175.343 176.300 0.033 0.000 0.998 419 R CA -0.695 55.299 56.100 -0.175 0.000 0.895 419 R CB 2.237 32.194 30.300 -0.571 0.000 1.195 419 R HN 0.467 nan 8.270 nan 0.000 0.450 420 I N 2.367 122.983 120.570 0.076 0.000 2.466 420 I HA 0.415 4.585 4.170 0.000 0.000 0.289 420 I C -0.581 175.616 176.117 0.135 0.000 1.026 420 I CA -1.091 60.280 61.300 0.117 0.000 1.078 420 I CB 2.422 40.464 38.000 0.071 0.000 1.249 420 I HN 0.089 nan 8.210 nan 0.000 0.429 421 V N 4.854 124.866 119.914 0.165 0.000 2.531 421 V HA 0.517 4.637 4.120 0.000 0.000 0.301 421 V C -0.074 176.073 176.094 0.088 0.000 1.034 421 V CA -0.431 61.938 62.300 0.115 0.000 0.865 421 V CB 2.031 33.927 31.823 0.121 0.000 0.995 421 V HN 0.891 nan 8.190 nan 0.000 0.424 422 S N 3.805 119.500 115.700 -0.008 0.000 2.677 422 S HA 0.891 5.361 4.470 0.000 0.000 0.304 422 S C -1.182 173.359 174.600 -0.098 0.000 1.108 422 S CA -0.666 57.575 58.200 0.068 0.000 0.944 422 S CB 2.033 65.266 63.200 0.055 0.000 1.127 422 S HN 0.277 nan 8.310 nan 0.000 0.511 423 F N 1.291 121.263 119.950 0.036 0.000 2.520 423 F HA 0.454 4.981 4.527 0.000 0.000 0.322 423 F C 0.278 176.077 175.800 -0.002 0.000 1.103 423 F CA -0.868 57.152 58.000 0.033 0.000 0.926 423 F CB 1.552 40.568 39.000 0.026 0.000 1.154 423 F HN 0.771 nan 8.300 nan 0.000 0.453 424 D N 1.218 121.695 120.400 0.127 0.000 2.411 424 D HA 0.364 5.004 4.640 0.000 0.000 0.251 424 D C 1.174 177.514 176.300 0.067 0.000 1.201 424 D CA -0.312 53.720 54.000 0.055 0.000 0.996 424 D CB 0.476 41.272 40.800 -0.008 0.000 1.101 424 D HN 0.555 nan 8.370 nan 0.000 0.504 425 A N 0.218 123.055 122.820 0.028 0.000 1.997 425 A HA -0.064 4.256 4.320 0.000 0.000 0.221 425 A C 1.997 179.598 177.584 0.027 0.000 1.172 425 A CA 2.455 54.503 52.037 0.019 0.000 0.645 425 A CB -1.189 17.813 19.000 0.003 0.000 0.813 425 A HN 0.772 nan 8.150 nan 0.000 0.454 426 A N -2.283 120.558 122.820 0.034 0.000 2.379 426 A HA 0.464 4.784 4.320 0.000 0.000 0.236 426 A C 1.578 179.206 177.584 0.073 0.000 1.272 426 A CA 0.978 53.037 52.037 0.038 0.000 0.886 426 A CB -0.814 18.197 19.000 0.019 0.000 0.962 426 A HN 1.957 nan 8.150 nan 0.000 0.504 427 G N -1.383 107.492 108.800 0.124 0.000 2.136 427 G HA2 -0.035 3.925 3.960 0.000 0.000 0.242 427 G HA3 -0.035 3.925 3.960 0.000 0.000 0.242 427 G C 0.566 175.667 174.900 0.336 0.000 0.989 427 G CA 0.120 45.351 45.100 0.217 0.000 0.682 427 G HN 1.402 nan 8.290 nan 0.000 0.522 428 G N 0.239 109.161 108.800 0.204 0.000 2.338 428 G HA2 0.557 4.517 3.960 0.000 0.000 0.298 428 G HA3 0.557 4.517 3.960 0.000 0.000 0.298 428 G C 0.695 175.565 174.900 -0.050 0.000 1.140 428 G CA -0.207 44.939 45.100 0.078 0.000 0.860 428 G HN 0.832 nan 8.290 nan 0.000 0.470 429 W N 1.462 122.593 121.300 -0.281 0.000 2.183 429 W HA 0.554 5.214 4.660 -0.000 0.000 0.348 429 W C -0.606 175.671 176.519 -0.403 0.000 1.257 429 W CA -1.226 55.685 57.345 -0.725 0.000 1.324 429 W CB 0.496 29.516 29.460 -0.733 0.000 1.144 429 W HN 0.481 nan 8.180 nan 0.000 0.622 430 N N 1.129 119.708 118.700 -0.201 0.000 2.455 430 N HA 0.318 5.058 4.740 0.000 0.000 0.285 430 N C -1.613 173.898 175.510 0.001 0.000 1.080 430 N CA -0.599 52.333 53.050 -0.198 0.000 0.932 430 N CB 1.873 40.236 38.487 -0.207 0.000 1.610 430 N HN 0.323 nan 8.380 nan 0.000 0.493 431 I N 2.122 122.726 120.570 0.057 0.000 2.396 431 I HA 0.195 4.365 4.170 0.000 0.000 0.292 431 I C -0.046 176.076 176.117 0.009 0.000 0.999 431 I CA -0.536 60.826 61.300 0.102 0.000 1.310 431 I CB 1.313 39.419 38.000 0.176 0.000 1.404 431 I HN 0.399 nan 8.210 nan 0.000 0.496 432 E N 5.977 126.177 120.200 0.000 0.000 2.152 432 E HA 0.160 4.510 4.350 0.000 0.000 0.285 432 E C -0.068 176.495 176.600 -0.062 0.000 1.043 432 E CA 0.031 56.398 56.400 -0.055 0.000 0.839 432 E CB 1.041 30.702 29.700 -0.064 0.000 1.069 432 E HN 0.515 nan 8.360 nan 0.000 0.399 433 E N 1.569 121.719 120.200 -0.082 0.000 2.498 433 E HA 0.041 4.391 4.350 0.000 0.000 0.203 433 E C 0.668 177.210 176.600 -0.097 0.000 1.013 433 E CA 0.013 56.372 56.400 -0.067 0.000 0.927 433 E CB 0.524 30.195 29.700 -0.048 0.000 1.012 433 E HN 0.403 nan 8.360 nan 0.000 0.482 434 E N -0.091 119.999 120.200 -0.184 0.000 2.481 434 E HA 0.007 4.357 4.350 0.000 0.000 0.195 434 E C 1.162 177.545 176.600 -0.362 0.000 1.047 434 E CA 0.515 56.743 56.400 -0.287 0.000 0.867 434 E CB 0.462 29.886 29.700 -0.459 0.000 0.858 434 E HN 0.382 nan 8.360 nan 0.000 0.513 435 G N 0.816 109.463 108.800 -0.255 0.000 2.284 435 G HA2 -0.279 3.681 3.960 0.000 0.000 0.230 435 G HA3 -0.279 3.681 3.960 0.000 0.000 0.230 435 G C 0.015 174.772 174.900 -0.239 0.000 1.021 435 G CA 0.483 45.480 45.100 -0.171 0.000 0.619 435 G HN 0.329 nan 8.290 nan 0.000 0.510 436 Y N -1.325 118.784 120.300 -0.317 0.000 2.669 436 Y HA 0.911 5.461 4.550 -0.000 0.000 0.335 436 Y C -0.405 175.427 175.900 -0.112 0.000 1.116 436 Y CA -1.147 56.820 58.100 -0.223 0.000 1.081 436 Y CB 1.279 39.550 38.460 -0.314 0.000 1.297 436 Y HN 0.456 nan 8.280 nan 0.000 0.484 437 Q N 1.021 120.917 119.800 0.159 0.000 2.647 437 Q HA 0.809 5.149 4.340 0.000 0.000 0.283 437 Q C -2.170 173.902 176.000 0.120 0.000 0.943 437 Q CA -0.197 55.664 55.803 0.098 0.000 0.813 437 Q CB 2.299 31.055 28.738 0.031 0.000 1.477 437 Q HN 1.368 nan 8.270 nan 0.000 0.393 438 A N 0.857 123.732 122.820 0.091 0.000 2.574 438 A HA 0.849 5.169 4.320 0.000 0.000 0.297 438 A C -1.333 176.283 177.584 0.053 0.000 1.062 438 A CA 0.013 52.095 52.037 0.076 0.000 0.686 438 A CB 1.228 20.276 19.000 0.079 0.000 1.285 438 A HN 1.371 nan 8.150 nan 0.000 0.403 439 V N -1.140 118.804 119.914 0.049 0.000 3.102 439 V HA 1.043 5.163 4.120 0.000 0.000 0.312 439 V C 0.312 176.424 176.094 0.030 0.000 1.135 439 V CA -0.023 62.298 62.300 0.035 0.000 1.022 439 V CB 0.993 32.838 31.823 0.038 0.000 1.056 439 V HN 2.946 nan 8.190 nan 0.000 0.436 440 G N 1.651 110.462 108.800 0.018 0.000 2.525 440 G HA2 0.100 4.060 3.960 0.000 0.000 0.685 440 G HA3 0.100 4.060 3.960 0.000 0.000 0.685 440 G C 0.550 175.463 174.900 0.022 0.000 1.290 440 G CA 0.364 45.475 45.100 0.019 0.000 0.915 440 G HN 2.310 nan 8.290 nan 0.000 0.548 441 S N -1.121 114.598 115.700 0.031 0.000 2.383 441 S HA 0.054 4.524 4.470 0.000 0.000 0.229 441 S C 2.310 176.965 174.600 0.092 0.000 1.030 441 S CA 2.175 60.403 58.200 0.046 0.000 1.002 441 S CB -0.330 62.900 63.200 0.051 0.000 0.829 441 S HN 2.208 nan 8.310 nan 0.000 0.467 442 G N 1.163 110.039 108.800 0.127 0.000 3.088 442 G HA2 0.165 4.125 3.960 0.000 0.000 0.212 442 G HA3 0.165 4.125 3.960 0.000 0.000 0.212 442 G C 1.359 176.352 174.900 0.154 0.000 1.173 442 G CA 0.459 45.712 45.100 0.255 0.000 0.779 442 G HN 0.697 nan 8.290 nan 0.000 0.540 443 S N 0.304 116.030 115.700 0.043 0.000 2.400 443 S HA -0.070 4.400 4.470 0.000 0.000 0.232 443 S C 2.181 176.759 174.600 -0.037 0.000 1.025 443 S CA 0.575 58.785 58.200 0.016 0.000 0.993 443 S CB -0.269 62.934 63.200 0.004 0.000 0.808 443 S HN 0.236 nan 8.310 nan 0.000 0.478 444 L N -0.520 120.592 121.223 -0.185 0.000 2.027 444 L HA 0.009 4.349 4.340 0.000 0.000 0.206 444 L C 2.529 179.259 176.870 -0.234 0.000 1.074 444 L CA 1.593 56.262 54.840 -0.285 0.000 0.745 444 L CB -0.834 40.915 42.059 -0.516 0.000 0.898 444 L HN 0.326 nan 8.230 nan 0.000 0.433 445 F N 0.238 120.193 119.950 0.008 0.000 2.102 445 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 445 F C 2.709 178.510 175.800 0.001 0.000 1.105 445 F CA 1.057 59.059 58.000 0.003 0.000 1.239 445 F CB -1.237 37.759 39.000 -0.006 0.000 0.991 445 F HN 0.019 nan 8.300 nan 0.000 0.474 446 A N 0.293 123.223 122.820 0.183 0.000 1.865 446 A HA -0.236 4.084 4.320 0.000 0.000 0.217 446 A C 2.271 179.874 177.584 0.032 0.000 1.191 446 A CA 1.966 54.062 52.037 0.098 0.000 0.623 446 A CB -0.797 18.257 19.000 0.089 0.000 0.826 446 A HN 0.335 nan 8.150 nan 0.000 0.444 447 K N -0.366 120.059 120.400 0.042 0.000 2.063 447 K HA -0.096 4.224 4.320 0.000 0.000 0.208 447 K C 2.355 178.958 176.600 0.005 0.000 1.048 447 K CA 1.562 57.884 56.287 0.058 0.000 0.928 447 K CB -0.213 32.369 32.500 0.137 0.000 0.713 447 K HN 0.432 nan 8.250 nan 0.000 0.442 448 S N 0.274 115.990 115.700 0.026 0.000 2.423 448 S HA -0.119 4.351 4.470 0.000 0.000 0.231 448 S C 1.937 176.541 174.600 0.007 0.000 1.014 448 S CA 1.210 59.427 58.200 0.029 0.000 0.965 448 S CB -0.096 63.131 63.200 0.046 0.000 0.785 448 S HN 0.337 nan 8.310 nan 0.000 0.495 449 S N 1.470 117.173 115.700 0.006 0.000 2.357 449 S HA -0.005 4.465 4.470 0.000 0.000 0.221 449 S C 1.926 176.471 174.600 -0.092 0.000 1.031 449 S CA 0.984 59.180 58.200 -0.006 0.000 0.982 449 S CB -0.322 62.898 63.200 0.032 0.000 0.853 449 S HN 0.443 nan 8.310 nan 0.000 0.458 450 M N 0.987 120.453 119.600 -0.224 0.000 2.149 450 M HA -0.115 4.365 4.480 0.000 0.000 0.261 450 M C 2.341 178.345 176.300 -0.493 0.000 1.064 450 M CA 1.578 56.608 55.300 -0.449 0.000 1.102 450 M CB -0.409 31.685 32.600 -0.843 0.000 1.369 450 M HN 0.345 nan 8.290 nan 0.000 0.408 451 K N 0.596 120.763 120.400 -0.389 0.000 2.074 451 K HA -0.196 4.124 4.320 0.000 0.000 0.209 451 K C 1.850 178.464 176.600 0.025 0.000 1.048 451 K CA 1.365 57.614 56.287 -0.063 0.000 0.926 451 K CB 0.136 32.679 32.500 0.071 0.000 0.713 451 K HN 0.160 nan 8.250 nan 0.000 0.444 452 K N 0.093 120.493 120.400 -0.000 0.000 2.243 452 K HA 0.002 4.322 4.320 0.000 0.000 0.201 452 K C 1.903 178.524 176.600 0.036 0.000 1.051 452 K CA 0.754 57.059 56.287 0.029 0.000 0.970 452 K CB 0.219 32.733 32.500 0.024 0.000 0.755 452 K HN 0.268 nan 8.250 nan 0.000 0.465 453 L N -0.624 120.613 121.223 0.024 0.000 2.554 453 L HA 0.057 4.397 4.340 0.000 0.000 0.225 453 L C 2.029 178.952 176.870 0.089 0.000 1.104 453 L CA 0.024 54.886 54.840 0.038 0.000 0.866 453 L CB -0.206 41.865 42.059 0.021 0.000 1.047 453 L HN -0.010 nan 8.230 nan 0.000 0.468 454 Y N 1.730 122.003 120.300 -0.045 0.000 2.242 454 Y HA -0.266 4.284 4.550 0.000 0.000 0.291 454 Y C 2.839 178.766 175.900 0.045 0.000 1.137 454 Y CA 1.106 59.210 58.100 0.007 0.000 1.181 454 Y CB -0.309 38.185 38.460 0.057 0.000 0.989 454 Y HN 0.276 nan 8.280 nan 0.000 0.527 455 S N -0.271 115.441 115.700 0.020 0.000 2.407 455 S HA -0.334 4.136 4.470 0.000 0.000 0.235 455 S C 1.588 176.132 174.600 -0.094 0.000 1.036 455 S CA 1.802 59.968 58.200 -0.057 0.000 1.013 455 S CB -0.758 62.448 63.200 0.009 0.000 0.820 455 S HN 0.702 nan 8.310 nan 0.000 0.476 456 Q N 0.584 120.347 119.800 -0.061 0.000 2.444 456 Q HA 0.253 4.593 4.340 0.000 0.000 0.206 456 Q C -0.476 175.479 176.000 -0.074 0.000 0.948 456 Q CA 0.021 55.792 55.803 -0.053 0.000 0.946 456 Q CB 0.088 28.812 28.738 -0.023 0.000 1.027 456 Q HN 0.390 nan 8.270 nan 0.000 0.513 457 V N 1.546 121.374 119.914 -0.142 0.000 2.385 457 V HA 0.063 4.183 4.120 0.000 0.000 0.269 457 V C 0.972 177.006 176.094 -0.099 0.000 1.043 457 V CA 0.547 62.779 62.300 -0.113 0.000 0.906 457 V CB 1.149 32.903 31.823 -0.115 0.000 0.995 457 V HN 0.381 nan 8.190 nan 0.000 0.467 458 T N -0.508 114.020 114.554 -0.044 0.000 2.980 458 T HA 0.220 4.570 4.350 0.000 0.000 0.252 458 T C 0.167 174.880 174.700 0.020 0.000 0.962 458 T CA 0.139 62.230 62.100 -0.016 0.000 0.932 458 T CB 0.466 69.319 68.868 -0.025 0.000 1.188 458 T HN 0.647 nan 8.240 nan 0.000 0.500 459 D N -0.089 120.290 120.400 -0.034 0.000 2.744 459 D HA 0.454 5.094 4.640 0.000 0.000 0.304 459 D C 1.376 177.395 176.300 -0.469 0.000 1.179 459 D CA -0.263 53.678 54.000 -0.098 0.000 1.024 459 D CB 0.674 41.418 40.800 -0.093 0.000 1.453 459 D HN 0.043 nan 8.370 nan 0.000 0.529 460 G N -0.750 107.560 108.800 -0.817 0.000 2.443 460 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 460 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 460 G C 0.970 175.548 174.900 -0.537 0.000 1.131 460 G CA 0.727 45.042 45.100 -1.308 0.000 0.775 460 G HN 0.535 nan 8.290 nan 0.000 0.547 461 D N 0.699 120.918 120.400 -0.301 0.000 2.137 461 D HA -0.103 4.537 4.640 0.000 0.000 0.202 461 D C 2.924 179.145 176.300 -0.132 0.000 0.970 461 D CA 1.400 55.298 54.000 -0.170 0.000 0.837 461 D CB 0.037 40.768 40.800 -0.114 0.000 0.981 461 D HN 0.401 nan 8.370 nan 0.000 0.475 462 S N -0.242 115.383 115.700 -0.125 0.000 2.383 462 S HA -0.050 4.420 4.470 0.000 0.000 0.227 462 S C 2.295 176.865 174.600 -0.049 0.000 1.026 462 S CA 1.295 59.450 58.200 -0.074 0.000 0.981 462 S CB -0.889 62.276 63.200 -0.059 0.000 0.818 462 S HN 0.220 nan 8.310 nan 0.000 0.472 463 G N 2.127 110.879 108.800 -0.079 0.000 2.469 463 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 463 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 463 G C 1.398 176.314 174.900 0.027 0.000 1.150 463 G CA 0.959 46.071 45.100 0.019 0.000 0.763 463 G HN 0.449 nan 8.290 nan 0.000 0.561 464 L N -0.033 121.166 121.223 -0.041 0.000 2.093 464 L HA 0.020 4.360 4.340 0.000 0.000 0.208 464 L C 2.931 179.804 176.870 0.004 0.000 1.085 464 L CA 1.421 56.256 54.840 -0.009 0.000 0.755 464 L CB -0.356 41.678 42.059 -0.041 0.000 0.904 464 L HN 0.281 nan 8.230 nan 0.000 0.435 465 R N -0.703 119.789 120.500 -0.013 0.000 2.066 465 R HA -0.139 4.201 4.340 0.000 0.000 0.232 465 R C 2.162 178.471 176.300 0.014 0.000 1.131 465 R CA 1.579 57.675 56.100 -0.007 0.000 0.955 465 R CB -0.167 30.119 30.300 -0.024 0.000 0.851 465 R HN 0.205 nan 8.270 nan 0.000 0.432 466 V N 1.331 121.261 119.914 0.027 0.000 2.332 466 V HA -0.277 3.843 4.120 0.000 0.000 0.248 466 V C 2.530 178.656 176.094 0.054 0.000 1.055 466 V CA 1.992 64.319 62.300 0.045 0.000 1.038 466 V CB -0.796 31.073 31.823 0.076 0.000 0.651 466 V HN 0.550 nan 8.190 nan 0.000 0.450 467 A N -0.432 122.429 122.820 0.069 0.000 1.883 467 A HA -0.195 4.125 4.320 0.000 0.000 0.217 467 A C 2.394 180.021 177.584 0.072 0.000 1.186 467 A CA 2.301 54.383 52.037 0.074 0.000 0.624 467 A CB -0.738 18.314 19.000 0.088 0.000 0.822 467 A HN 0.348 nan 8.150 nan 0.000 0.444 468 V N -0.294 119.659 119.914 0.065 0.000 2.427 468 V HA -0.232 3.888 4.120 0.000 0.000 0.248 468 V C 2.493 178.649 176.094 0.103 0.000 1.051 468 V CA 2.270 64.618 62.300 0.082 0.000 1.048 468 V CB -0.594 31.267 31.823 0.064 0.000 0.666 468 V HN 0.777 nan 8.190 nan 0.000 0.456 469 E N 0.209 120.452 120.200 0.071 0.000 2.077 469 E HA -0.211 4.139 4.350 0.000 0.000 0.193 469 E C 2.257 178.936 176.600 0.133 0.000 0.989 469 E CA 1.331 57.782 56.400 0.085 0.000 0.800 469 E CB -0.268 29.452 29.700 0.033 0.000 0.746 469 E HN 0.560 nan 8.360 nan 0.000 0.452 470 A N 1.029 123.901 122.820 0.087 0.000 1.883 470 A HA -0.195 4.125 4.320 0.000 0.000 0.217 470 A C 2.209 179.852 177.584 0.098 0.000 1.186 470 A CA 1.347 53.429 52.037 0.075 0.000 0.624 470 A CB -0.786 18.236 19.000 0.037 0.000 0.822 470 A HN 0.345 nan 8.150 nan 0.000 0.444 471 L N -2.214 119.071 121.223 0.104 0.000 2.191 471 L HA -0.180 4.160 4.340 0.000 0.000 0.212 471 L C 2.548 179.481 176.870 0.105 0.000 1.103 471 L CA 1.567 56.465 54.840 0.096 0.000 0.769 471 L CB -0.511 41.604 42.059 0.094 0.000 0.908 471 L HN 0.645 nan 8.230 nan 0.000 0.438 472 Y N 1.009 121.321 120.300 0.020 0.000 2.163 472 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 472 Y C 2.338 178.231 175.900 -0.012 0.000 1.136 472 Y CA 1.643 59.746 58.100 0.005 0.000 1.147 472 Y CB -0.055 38.411 38.460 0.011 0.000 0.987 472 Y HN 0.179 nan 8.280 nan 0.000 0.509 473 D N 0.117 120.590 120.400 0.121 0.000 2.178 473 D HA -0.179 4.461 4.640 0.000 0.000 0.201 473 D C 2.196 178.451 176.300 -0.074 0.000 0.980 473 D CA 1.333 55.344 54.000 0.018 0.000 0.842 473 D CB -0.386 40.469 40.800 0.092 0.000 0.948 473 D HN 0.509 nan 8.370 nan 0.000 0.472 474 A N 0.995 123.813 122.820 -0.005 0.000 1.898 474 A HA 0.010 4.330 4.320 0.000 0.000 0.216 474 A C 2.288 179.800 177.584 -0.120 0.000 1.181 474 A CA 1.865 53.917 52.037 0.025 0.000 0.620 474 A CB -0.557 18.503 19.000 0.101 0.000 0.819 474 A HN 0.222 nan 8.150 nan 0.000 0.442 475 A N -0.672 122.057 122.820 -0.153 0.000 2.121 475 A HA -0.099 4.221 4.320 0.000 0.000 0.218 475 A C 1.762 179.173 177.584 -0.289 0.000 1.154 475 A CA 1.830 53.749 52.037 -0.196 0.000 0.679 475 A CB -0.427 18.453 19.000 -0.201 0.000 0.795 475 A HN 0.461 nan 8.150 nan 0.000 0.458 476 D N -0.346 119.835 120.400 -0.365 0.000 2.194 476 D HA -0.059 4.581 4.640 0.000 0.000 0.204 476 D C 0.762 176.849 176.300 -0.354 0.000 0.964 476 D CA 1.047 54.823 54.000 -0.373 0.000 0.846 476 D CB 0.033 40.616 40.800 -0.361 0.000 0.962 476 D HN 0.390 nan 8.370 nan 0.000 0.490 477 D N -0.643 119.447 120.400 -0.516 0.000 2.441 477 D HA 0.065 4.705 4.640 0.000 0.000 0.210 477 D C -0.414 175.494 176.300 -0.654 0.000 1.102 477 D CA 0.009 53.558 54.000 -0.751 0.000 0.840 477 D CB 0.924 40.849 40.800 -1.457 0.000 0.990 477 D HN 0.179 nan 8.370 nan 0.000 0.505 478 D N -0.296 119.867 120.400 -0.395 0.000 2.629 478 D HA 0.125 4.765 4.640 0.000 0.000 0.250 478 D C 1.003 177.250 176.300 -0.088 0.000 1.126 478 D CA -0.459 53.468 54.000 -0.121 0.000 0.852 478 D CB 1.584 42.423 40.800 0.066 0.000 1.335 478 D HN -0.210 nan 8.370 nan 0.000 0.518 479 S N 2.133 117.801 115.700 -0.053 0.000 2.527 479 S HA 0.070 4.540 4.470 0.000 0.000 0.222 479 S C 1.662 176.242 174.600 -0.033 0.000 0.985 479 S CA 0.372 58.541 58.200 -0.052 0.000 0.921 479 S CB 0.232 63.407 63.200 -0.041 0.000 0.772 479 S HN 0.432 nan 8.310 nan 0.000 0.529 480 A N 0.972 123.785 122.820 -0.011 0.000 2.218 480 A HA 0.337 4.657 4.320 0.000 0.000 0.209 480 A C 0.912 178.493 177.584 -0.005 0.000 1.168 480 A CA 0.214 52.249 52.037 -0.003 0.000 0.804 480 A CB -0.225 18.782 19.000 0.011 0.000 0.834 480 A HN 0.420 nan 8.150 nan 0.000 0.482 481 T N 0.714 115.261 114.554 -0.013 0.000 2.767 481 T HA 0.517 4.867 4.350 0.000 0.000 0.284 481 T C 0.347 175.020 174.700 -0.046 0.000 0.973 481 T CA 0.007 62.097 62.100 -0.017 0.000 0.996 481 T CB 1.465 70.331 68.868 -0.002 0.000 0.927 481 T HN 0.320 nan 8.240 nan 0.000 0.456 482 G N 1.723 110.500 108.800 -0.039 0.000 2.372 482 G HA2 0.559 4.519 3.960 0.000 0.000 0.283 482 G HA3 0.559 4.519 3.960 0.000 0.000 0.283 482 G C 0.424 175.285 174.900 -0.064 0.000 1.177 482 G CA -0.593 44.474 45.100 -0.055 0.000 0.842 482 G HN 0.851 nan 8.290 nan 0.000 0.503 483 G N 0.948 109.692 108.800 -0.094 0.000 2.525 483 G HA2 0.595 4.555 3.960 0.000 0.000 0.287 483 G HA3 0.595 4.555 3.960 0.000 0.000 0.287 483 G C -2.575 172.281 174.900 -0.074 0.000 1.350 483 G CA -1.122 43.925 45.100 -0.087 0.000 1.039 483 G HN 0.519 nan 8.290 nan 0.000 0.513 484 P HA 0.185 nan 4.420 nan 0.000 0.276 484 P C -0.992 176.128 177.300 -0.301 0.000 1.264 484 P CA -0.227 62.744 63.100 -0.216 0.000 0.769 484 P CB 1.046 32.723 31.700 -0.038 0.000 0.840 485 D N 3.513 123.661 120.400 -0.419 0.000 2.393 485 D HA 0.071 4.711 4.640 0.000 0.000 0.232 485 D C 0.987 177.076 176.300 -0.351 0.000 1.192 485 D CA -0.019 53.805 54.000 -0.293 0.000 0.882 485 D CB 0.442 41.116 40.800 -0.211 0.000 1.038 485 D HN 0.228 nan 8.370 nan 0.000 0.499 486 L N 3.080 124.184 121.223 -0.200 0.000 2.240 486 L HA -0.080 4.260 4.340 0.000 0.000 0.211 486 L C 2.266 179.114 176.870 -0.037 0.000 1.106 486 L CA 0.249 55.032 54.840 -0.095 0.000 0.793 486 L CB -0.133 41.926 42.059 -0.000 0.000 0.927 486 L HN 0.309 nan 8.230 nan 0.000 0.446 487 V N 0.082 119.969 119.914 -0.046 0.000 2.295 487 V HA -0.267 3.853 4.120 0.000 0.000 0.246 487 V C 2.404 178.486 176.094 -0.019 0.000 1.049 487 V CA 1.822 64.108 62.300 -0.023 0.000 1.024 487 V CB -0.573 31.234 31.823 -0.026 0.000 0.648 487 V HN 0.419 nan 8.190 nan 0.000 0.447 488 R N -0.473 120.000 120.500 -0.044 0.000 2.300 488 R HA 0.247 4.587 4.340 0.000 0.000 0.199 488 R C 1.381 177.676 176.300 -0.008 0.000 0.920 488 R CA 0.589 56.673 56.100 -0.028 0.000 1.046 488 R CB 0.320 30.595 30.300 -0.041 0.000 0.984 488 R HN 0.603 nan 8.270 nan 0.000 0.493 489 G N 2.074 110.859 108.800 -0.025 0.000 2.314 489 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 489 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 489 G C -0.142 174.829 174.900 0.117 0.000 1.059 489 G CA 0.061 45.233 45.100 0.120 0.000 0.982 489 G HN 0.240 nan 8.290 nan 0.000 0.505 490 I N -0.530 119.913 120.570 -0.212 0.000 2.406 490 I HA 0.710 4.880 4.170 0.000 0.000 0.290 490 I C -0.165 175.743 176.117 -0.349 0.000 0.999 490 I CA -0.962 60.281 61.300 -0.095 0.000 1.124 490 I CB 1.314 39.266 38.000 -0.080 0.000 1.289 490 I HN -0.012 nan 8.210 nan 0.000 0.441 491 F N 5.112 125.069 119.950 0.012 0.000 2.640 491 F HA 0.607 5.134 4.527 0.000 0.000 0.324 491 F C -2.351 173.456 175.800 0.011 0.000 1.077 491 F CA -2.596 55.414 58.000 0.017 0.000 0.965 491 F CB 0.819 39.829 39.000 0.016 0.000 1.351 491 F HN 0.185 nan 8.300 nan 0.000 0.487 492 P HA 0.136 nan 4.420 nan 0.000 0.268 492 P C -0.506 176.850 177.300 0.095 0.000 1.208 492 P CA -0.247 62.922 63.100 0.115 0.000 0.777 492 P CB 0.315 32.081 31.700 0.110 0.000 0.875 493 T N -0.869 113.711 114.554 0.043 0.000 2.909 493 T HA 0.739 5.089 4.350 0.000 0.000 0.286 493 T C -0.290 174.420 174.700 0.016 0.000 1.002 493 T CA -0.637 61.471 62.100 0.014 0.000 1.074 493 T CB 1.033 69.876 68.868 -0.041 0.000 0.984 493 T HN 0.477 nan 8.240 nan 0.000 0.495 494 A N 1.760 124.590 122.820 0.016 0.000 2.566 494 A HA 0.832 5.152 4.320 0.000 0.000 0.292 494 A C -1.143 176.459 177.584 0.030 0.000 1.112 494 A CA -0.860 51.196 52.037 0.030 0.000 0.707 494 A CB 1.915 20.939 19.000 0.040 0.000 1.302 494 A HN 0.921 nan 8.150 nan 0.000 0.409 495 V N 1.124 121.069 119.914 0.052 0.000 2.808 495 V HA 0.487 4.607 4.120 0.000 0.000 0.308 495 V C -1.015 175.133 176.094 0.091 0.000 1.099 495 V CA -0.215 62.122 62.300 0.061 0.000 0.920 495 V CB 1.826 33.691 31.823 0.070 0.000 1.014 495 V HN 0.737 nan 8.190 nan 0.000 0.425 496 I N 5.331 125.954 120.570 0.088 0.000 2.465 496 I HA 0.545 4.715 4.170 0.000 0.000 0.291 496 I C -0.865 175.322 176.117 0.117 0.000 1.014 496 I CA -0.543 60.839 61.300 0.136 0.000 1.093 496 I CB 2.058 40.136 38.000 0.130 0.000 1.267 496 I HN 0.411 nan 8.210 nan 0.000 0.431 497 I N 5.685 126.343 120.570 0.147 0.000 2.378 497 I HA 0.371 4.541 4.170 0.000 0.000 0.291 497 I C -0.824 175.307 176.117 0.023 0.000 0.992 497 I CA -0.526 60.828 61.300 0.090 0.000 1.154 497 I CB 1.595 39.691 38.000 0.160 0.000 1.315 497 I HN 0.562 nan 8.210 nan 0.000 0.448 498 D N 5.017 125.332 120.400 -0.140 0.000 2.714 498 D HA 0.410 5.050 4.640 0.000 0.000 0.278 498 D C 0.638 176.502 176.300 -0.727 0.000 1.102 498 D CA -0.699 53.093 54.000 -0.347 0.000 1.108 498 D CB 1.392 42.142 40.800 -0.084 0.000 1.444 498 D HN 0.398 nan 8.370 nan 0.000 0.568 499 A N 0.036 122.422 122.820 -0.724 0.000 1.940 499 A HA -0.202 4.118 4.320 0.000 0.000 0.219 499 A C 1.438 179.014 177.584 -0.013 0.000 1.176 499 A CA 2.174 53.940 52.037 -0.452 0.000 0.631 499 A CB -0.920 18.019 19.000 -0.103 0.000 0.814 499 A HN 0.584 nan 8.150 nan 0.000 0.446 500 D N -1.155 119.214 120.400 -0.052 0.000 2.117 500 D HA 0.329 4.969 4.640 0.000 0.000 0.197 500 D C 1.199 177.443 176.300 -0.094 0.000 0.987 500 D CA 1.726 55.718 54.000 -0.014 0.000 0.829 500 D CB -0.118 40.662 40.800 -0.033 0.000 0.961 500 D HN 0.717 nan 8.370 nan 0.000 0.460 501 G N -1.359 107.316 108.800 -0.208 0.000 2.369 501 G HA2 0.420 4.380 3.960 0.000 0.000 0.293 501 G HA3 0.420 4.380 3.960 0.000 0.000 0.293 501 G C -1.432 173.302 174.900 -0.277 0.000 1.301 501 G CA -0.450 44.348 45.100 -0.504 0.000 0.913 501 G HN 0.315 nan 8.290 nan 0.000 0.540 502 A N -1.044 121.614 122.820 -0.270 0.000 2.388 502 A HA 0.781 5.101 4.320 0.000 0.000 0.257 502 A C 0.061 177.608 177.584 -0.062 0.000 1.095 502 A CA 0.050 52.031 52.037 -0.092 0.000 0.791 502 A CB 0.842 19.817 19.000 -0.040 0.000 1.029 502 A HN 1.888 nan 8.150 nan 0.000 0.489 503 V N 2.340 122.246 119.914 -0.013 0.000 2.851 503 V HA 0.242 4.362 4.120 0.000 0.000 0.307 503 V C -1.152 174.951 176.094 0.014 0.000 1.129 503 V CA -1.077 61.220 62.300 -0.006 0.000 0.932 503 V CB 2.128 33.944 31.823 -0.011 0.000 1.024 503 V HN 0.910 nan 8.190 nan 0.000 0.426 504 D N 2.276 122.684 120.400 0.014 0.000 2.390 504 D HA 0.323 4.963 4.640 0.000 0.000 0.249 504 D C -0.064 176.241 176.300 0.008 0.000 1.144 504 D CA 0.152 54.162 54.000 0.016 0.000 0.880 504 D CB 1.950 42.760 40.800 0.017 0.000 1.182 504 D HN 0.292 nan 8.370 nan 0.000 0.451 505 V N 5.001 124.920 119.914 0.009 0.000 2.530 505 V HA 0.177 4.297 4.120 0.000 0.000 0.282 505 V C -1.837 174.250 176.094 -0.011 0.000 1.048 505 V CA -1.308 60.991 62.300 -0.002 0.000 0.997 505 V CB 0.798 32.622 31.823 0.001 0.000 0.987 505 V HN 0.445 nan 8.190 nan 0.000 0.477 506 P HA 0.137 nan 4.420 nan 0.000 0.271 506 P C 0.787 178.056 177.300 -0.051 0.000 1.216 506 P CA -0.204 62.878 63.100 -0.030 0.000 0.776 506 P CB 0.783 32.462 31.700 -0.035 0.000 0.881 507 E N 1.173 121.342 120.200 -0.052 0.000 2.153 507 E HA -0.168 4.182 4.350 0.000 0.000 0.194 507 E C 1.325 177.815 176.600 -0.184 0.000 0.988 507 E CA 1.406 57.750 56.400 -0.093 0.000 0.811 507 E CB -0.022 29.650 29.700 -0.046 0.000 0.746 507 E HN 0.427 nan 8.360 nan 0.000 0.466 508 S N 0.736 116.355 115.700 -0.134 0.000 2.370 508 S HA -0.230 4.240 4.470 0.000 0.000 0.226 508 S C 1.913 176.421 174.600 -0.153 0.000 1.033 508 S CA 1.335 59.447 58.200 -0.147 0.000 1.011 508 S CB -0.385 62.762 63.200 -0.089 0.000 0.852 508 S HN 0.280 nan 8.310 nan 0.000 0.457 509 R N 1.073 121.504 120.500 -0.115 0.000 2.081 509 R HA 0.019 4.359 4.340 0.000 0.000 0.235 509 R C 2.213 178.438 176.300 -0.125 0.000 1.131 509 R CA 1.313 57.352 56.100 -0.101 0.000 0.960 509 R CB -0.376 29.882 30.300 -0.070 0.000 0.856 509 R HN 0.416 nan 8.270 nan 0.000 0.436 510 I N 0.670 121.153 120.570 -0.145 0.000 2.286 510 I HA -0.220 3.950 4.170 0.000 0.000 0.248 510 I C 2.550 178.501 176.117 -0.276 0.000 1.115 510 I CA 1.173 62.383 61.300 -0.150 0.000 1.392 510 I CB -0.388 37.551 38.000 -0.102 0.000 1.065 510 I HN 0.281 nan 8.210 nan 0.000 0.418 511 A N 0.202 122.703 122.820 -0.532 0.000 1.902 511 A HA -0.256 4.064 4.320 0.000 0.000 0.217 511 A C 2.318 179.713 177.584 -0.315 0.000 1.181 511 A CA 1.778 53.322 52.037 -0.822 0.000 0.623 511 A CB -0.590 17.875 19.000 -0.892 0.000 0.818 511 A HN 0.453 nan 8.150 nan 0.000 0.443 512 E N -0.298 119.777 120.200 -0.209 0.000 2.077 512 E HA -0.153 4.197 4.350 0.000 0.000 0.193 512 E C 1.952 178.504 176.600 -0.081 0.000 0.989 512 E CA 1.078 57.410 56.400 -0.114 0.000 0.800 512 E CB -0.179 29.465 29.700 -0.094 0.000 0.746 512 E HN 0.665 nan 8.360 nan 0.000 0.452 513 L N 0.169 121.342 121.223 -0.083 0.000 2.056 513 L HA -0.159 4.181 4.340 0.000 0.000 0.207 513 L C 2.632 179.481 176.870 -0.034 0.000 1.078 513 L CA 1.102 55.910 54.840 -0.053 0.000 0.749 513 L CB -0.450 41.582 42.059 -0.044 0.000 0.901 513 L HN 0.153 nan 8.230 nan 0.000 0.433 514 A N -0.013 122.813 122.820 0.009 0.000 1.902 514 A HA -0.185 4.135 4.320 0.000 0.000 0.217 514 A C 2.427 180.031 177.584 0.033 0.000 1.181 514 A CA 1.400 53.484 52.037 0.079 0.000 0.623 514 A CB -0.459 18.737 19.000 0.326 0.000 0.818 514 A HN 0.284 nan 8.150 nan 0.000 0.443 515 R N -0.701 119.833 120.500 0.057 0.000 2.075 515 R HA -0.068 4.272 4.340 0.000 0.000 0.232 515 R C 2.492 178.778 176.300 -0.023 0.000 1.126 515 R CA 1.131 57.252 56.100 0.035 0.000 0.963 515 R CB -0.422 29.905 30.300 0.045 0.000 0.858 515 R HN 0.523 nan 8.270 nan 0.000 0.435 516 A N 1.218 124.014 122.820 -0.041 0.000 1.902 516 A HA -0.144 4.176 4.320 0.000 0.000 0.217 516 A C 2.118 179.653 177.584 -0.081 0.000 1.181 516 A CA 1.204 53.209 52.037 -0.053 0.000 0.623 516 A CB -0.452 18.517 19.000 -0.051 0.000 0.818 516 A HN 0.183 nan 8.150 nan 0.000 0.443 517 I N -0.289 120.208 120.570 -0.121 0.000 2.252 517 I HA -0.241 3.929 4.170 0.000 0.000 0.245 517 I C 2.294 178.253 176.117 -0.264 0.000 1.102 517 I CA 1.156 62.334 61.300 -0.202 0.000 1.385 517 I CB -0.326 37.497 38.000 -0.296 0.000 1.064 517 I HN 0.318 nan 8.210 nan 0.000 0.414 518 I N 0.678 121.098 120.570 -0.250 0.000 2.179 518 I HA -0.285 3.885 4.170 0.000 0.000 0.242 518 I C 2.413 178.479 176.117 -0.085 0.000 1.088 518 I CA 1.641 62.828 61.300 -0.188 0.000 1.357 518 I CB -0.453 37.510 38.000 -0.062 0.000 1.051 518 I HN 0.285 nan 8.210 nan 0.000 0.409 519 E N 0.244 120.408 120.200 -0.061 0.000 2.106 519 E HA -0.205 4.145 4.350 0.000 0.000 0.192 519 E C 2.223 178.800 176.600 -0.039 0.000 0.984 519 E CA 1.407 57.786 56.400 -0.035 0.000 0.806 519 E CB -0.128 29.557 29.700 -0.026 0.000 0.750 519 E HN 0.349 nan 8.360 nan 0.000 0.458 520 S N 0.809 116.474 115.700 -0.059 0.000 2.419 520 S HA -0.143 4.327 4.470 0.000 0.000 0.235 520 S C 1.627 176.204 174.600 -0.040 0.000 1.019 520 S CA 0.986 59.156 58.200 -0.050 0.000 0.982 520 S CB -0.039 63.121 63.200 -0.066 0.000 0.789 520 S HN 0.172 nan 8.310 nan 0.000 0.490 521 R N 0.732 121.205 120.500 -0.045 0.000 2.468 521 R HA 0.362 4.702 4.340 0.000 0.000 0.280 521 R C 0.243 176.543 176.300 0.001 0.000 0.963 521 R CA -0.157 55.933 56.100 -0.016 0.000 1.083 521 R CB 0.504 30.801 30.300 -0.005 0.000 1.200 521 R HN 0.207 nan 8.270 nan 0.000 0.541 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.004 0.000 1.107 522 S CB 0.000 63.201 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517