REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h6f_1_Z DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXXAL 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 0.000 174.731 174.700 0.051 0.000 1.109 302 T CA 0.000 62.130 62.100 0.050 0.000 1.349 302 T CB 0.000 68.907 68.868 0.065 0.000 0.612 303 I N 3.127 123.730 120.570 0.056 0.000 2.509 303 I HA 0.726 4.895 4.170 -0.002 0.000 0.293 303 I C 0.242 176.404 176.117 0.076 0.000 1.020 303 I CA -1.085 60.252 61.300 0.063 0.000 1.088 303 I CB 1.569 39.606 38.000 0.061 0.000 1.267 303 I HN 0.629 nan 8.210 nan 0.000 0.430 304 V N 2.025 121.990 119.914 0.085 0.000 2.960 304 V HA 1.060 5.179 4.120 -0.002 0.000 0.315 304 V C -0.439 175.723 176.094 0.114 0.000 1.087 304 V CA -0.742 61.618 62.300 0.100 0.000 0.982 304 V CB 1.902 33.783 31.823 0.097 0.000 1.039 304 V HN 0.957 nan 8.190 nan 0.000 0.437 305 A N 3.772 126.671 122.820 0.132 0.000 2.488 305 A HA 0.921 5.240 4.320 -0.002 0.000 0.298 305 A C -1.168 176.520 177.584 0.174 0.000 1.044 305 A CA -0.520 51.605 52.037 0.146 0.000 0.693 305 A CB 1.595 20.676 19.000 0.135 0.000 1.272 305 A HN 2.213 nan 8.150 nan 0.000 0.402 306 L N -1.035 120.311 121.223 0.206 0.000 2.434 306 L HA 0.758 5.097 4.340 -0.002 0.000 0.260 306 L C -0.673 176.371 176.870 0.290 0.000 0.983 306 L CA -0.769 54.228 54.840 0.261 0.000 0.820 306 L CB 1.672 43.934 42.059 0.339 0.000 1.361 306 L HN 0.476 nan 8.230 nan 0.000 0.410 307 K N 2.038 122.608 120.400 0.283 0.000 2.234 307 K HA 0.531 4.850 4.320 -0.002 0.000 0.282 307 K C -1.308 175.488 176.600 0.328 0.000 1.039 307 K CA -0.409 56.006 56.287 0.213 0.000 0.928 307 K CB 0.957 33.540 32.500 0.139 0.000 1.039 307 K HN 0.723 nan 8.250 nan 0.000 0.470 308 Y N 0.267 120.667 120.300 0.168 0.000 2.633 308 Y HA 0.545 5.094 4.550 -0.002 0.000 0.339 308 Y C -2.847 173.103 175.900 0.083 0.000 1.045 308 Y CA -3.764 54.398 58.100 0.102 0.000 1.098 308 Y CB 0.355 38.858 38.460 0.073 0.000 1.296 308 Y HN 0.389 nan 8.280 nan 0.000 0.494 309 P HA 0.230 nan 4.420 nan 0.000 0.263 309 P C 0.542 177.909 177.300 0.112 0.000 1.247 309 P CA 1.900 65.070 63.100 0.117 0.000 0.876 309 P CB 0.372 32.147 31.700 0.125 0.000 0.928 310 G N 2.166 110.942 108.800 -0.040 0.000 2.211 310 G HA2 0.066 4.025 3.960 -0.002 0.000 0.201 310 G HA3 0.066 4.025 3.960 -0.002 0.000 0.201 310 G C 0.307 175.100 174.900 -0.179 0.000 0.997 310 G CA -0.289 44.806 45.100 -0.007 0.000 0.652 310 G HN 0.903 nan 8.290 nan 0.000 0.500 311 G N -2.035 106.352 108.800 -0.689 0.000 2.364 311 G HA2 0.632 4.591 3.960 -0.002 0.000 0.286 311 G HA3 0.632 4.591 3.960 -0.002 0.000 0.286 311 G C -1.598 172.887 174.900 -0.692 0.000 1.241 311 G CA 0.480 45.212 45.100 -0.612 0.000 0.887 311 G HN 1.552 nan 8.290 nan 0.000 0.484 312 V N -0.949 118.822 119.914 -0.237 0.000 2.971 312 V HA 0.813 4.932 4.120 -0.002 0.000 0.309 312 V C -1.211 175.056 176.094 0.288 0.000 1.130 312 V CA -0.571 61.771 62.300 0.070 0.000 0.964 312 V CB 1.866 33.745 31.823 0.093 0.000 1.029 312 V HN 1.506 nan 8.190 nan 0.000 0.427 313 V N 7.257 127.359 119.914 0.312 0.000 2.735 313 V HA 0.758 4.877 4.120 -0.002 0.000 0.310 313 V C -0.727 175.477 176.094 0.183 0.000 1.061 313 V CA -0.531 61.920 62.300 0.251 0.000 0.913 313 V CB 1.857 33.822 31.823 0.236 0.000 1.005 313 V HN 1.008 nan 8.190 nan 0.000 0.428 314 M N 6.258 125.945 119.600 0.144 0.000 2.327 314 M HA 0.871 5.350 4.480 -0.002 0.000 0.298 314 M C -1.017 175.338 176.300 0.092 0.000 1.065 314 M CA -0.385 54.988 55.300 0.122 0.000 0.916 314 M CB 1.790 34.465 32.600 0.125 0.000 1.630 314 M HN 0.906 nan 8.290 nan 0.000 0.442 315 A N 3.062 125.933 122.820 0.085 0.000 2.475 315 A HA 0.960 5.279 4.320 -0.002 0.000 0.301 315 A C -0.800 176.820 177.584 0.060 0.000 1.059 315 A CA -0.515 51.562 52.037 0.066 0.000 0.710 315 A CB 1.840 20.882 19.000 0.070 0.000 1.288 315 A HN 0.938 nan 8.150 nan 0.000 0.408 316 G N 0.920 109.746 108.800 0.044 0.000 2.563 316 G HA2 0.576 4.535 3.960 -0.002 0.000 0.302 316 G HA3 0.576 4.535 3.960 -0.002 0.000 0.302 316 G C -0.886 174.036 174.900 0.036 0.000 1.301 316 G CA -0.359 44.764 45.100 0.039 0.000 0.965 316 G HN 0.879 nan 8.290 nan 0.000 0.480 317 D N -0.172 120.250 120.400 0.035 0.000 2.414 317 D HA 0.172 4.811 4.640 -0.002 0.000 0.251 317 D C 0.210 176.520 176.300 0.016 0.000 1.252 317 D CA -0.504 53.512 54.000 0.028 0.000 0.999 317 D CB 1.283 42.096 40.800 0.022 0.000 1.093 317 D HN 0.226 nan 8.370 nan 0.000 0.515 318 R N -0.491 120.012 120.500 0.005 0.000 2.437 318 R HA 0.156 4.495 4.340 -0.002 0.000 0.257 318 R C 0.739 177.035 176.300 -0.005 0.000 0.927 318 R CA -0.396 55.703 56.100 -0.002 0.000 1.078 318 R CB -0.157 30.135 30.300 -0.014 0.000 1.161 318 R HN 0.483 nan 8.270 nan 0.000 0.529 319 R N 1.504 122.001 120.500 -0.006 0.000 2.528 319 R HA 0.292 4.631 4.340 -0.002 0.000 0.271 319 R C -0.567 175.734 176.300 0.002 0.000 1.056 319 R CA 0.002 56.097 56.100 -0.007 0.000 1.117 319 R CB 0.912 31.203 30.300 -0.015 0.000 1.085 319 R HN 0.083 nan 8.270 nan 0.000 0.530 320 S N 0.697 116.398 115.700 0.002 0.000 2.546 320 S HA 0.455 4.924 4.470 -0.002 0.000 0.272 320 S C -0.972 173.630 174.600 0.002 0.000 1.140 320 S CA -0.738 57.466 58.200 0.006 0.000 0.920 320 S CB 1.869 65.076 63.200 0.013 0.000 1.083 320 S HN 0.733 nan 8.310 nan 0.000 0.476 321 T N -0.302 114.253 114.554 0.003 0.000 2.907 321 T HA 0.691 5.040 4.350 -0.002 0.000 0.292 321 T C -0.872 173.830 174.700 0.002 0.000 1.043 321 T CA -0.642 61.458 62.100 0.000 0.000 1.003 321 T CB 1.864 70.732 68.868 -0.001 0.000 1.084 321 T HN 0.618 nan 8.240 nan 0.000 0.483 322 Q N 0.802 120.602 119.800 0.001 0.000 2.700 322 Q HA 0.539 4.878 4.340 -0.002 0.000 0.249 322 Q C 0.841 176.841 176.000 0.001 0.000 1.033 322 Q CA 0.865 56.669 55.803 0.001 0.000 0.804 322 Q CB 0.028 28.767 28.738 0.001 0.000 1.164 322 Q HN 1.368 nan 8.270 nan 0.000 0.500 323 G N 2.784 111.585 108.800 0.001 0.000 2.779 323 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.284 323 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.284 323 G C 0.681 175.581 174.900 -0.000 0.000 1.326 323 G CA 0.320 45.421 45.100 0.001 0.000 0.983 323 G HN 0.514 nan 8.290 nan 0.000 0.555 324 N N 0.800 119.499 118.700 -0.002 0.000 2.250 324 N HA 0.307 5.046 4.740 -0.002 0.000 0.190 324 N C 0.824 176.331 175.510 -0.006 0.000 1.116 324 N CA 0.284 53.331 53.050 -0.004 0.000 0.881 324 N CB 0.125 38.609 38.487 -0.004 0.000 1.006 324 N HN 0.553 nan 8.380 nan 0.000 0.491 325 M N 0.886 120.483 119.600 -0.005 0.000 2.216 325 M HA 0.316 4.795 4.480 -0.002 0.000 0.356 325 M C -0.045 176.251 176.300 -0.007 0.000 1.205 325 M CA -0.271 55.026 55.300 -0.006 0.000 1.122 325 M CB 1.734 34.332 32.600 -0.004 0.000 1.571 325 M HN -0.186 nan 8.290 nan 0.000 0.464 326 I N 2.348 122.913 120.570 -0.009 0.000 2.436 326 I HA -0.004 4.165 4.170 -0.002 0.000 0.289 326 I C 1.038 177.150 176.117 -0.007 0.000 1.083 326 I CA 0.117 61.410 61.300 -0.010 0.000 1.372 326 I CB 0.764 38.755 38.000 -0.016 0.000 1.408 326 I HN 0.853 nan 8.210 nan 0.000 0.516 327 S N 3.473 119.170 115.700 -0.004 0.000 2.502 327 S HA 0.304 4.773 4.470 -0.002 0.000 0.215 327 S C 0.653 175.253 174.600 0.001 0.000 1.009 327 S CA -0.069 58.130 58.200 -0.001 0.000 0.908 327 S CB 0.611 63.812 63.200 0.002 0.000 0.801 327 S HN 0.689 nan 8.310 nan 0.000 0.505 328 G N 0.061 108.860 108.800 -0.001 0.000 2.719 328 G HA2 0.613 4.572 3.960 -0.002 0.000 0.298 328 G HA3 0.613 4.572 3.960 -0.002 0.000 0.298 328 G C -0.322 174.574 174.900 -0.007 0.000 1.411 328 G CA -0.890 44.210 45.100 0.001 0.000 0.991 328 G HN 0.110 nan 8.290 nan 0.000 0.509 329 R N -0.085 120.408 120.500 -0.010 0.000 2.453 329 R HA 0.151 4.490 4.340 -0.002 0.000 0.233 329 R C 0.279 176.565 176.300 -0.023 0.000 0.895 329 R CA 0.317 56.403 56.100 -0.023 0.000 1.028 329 R CB 0.944 31.225 30.300 -0.032 0.000 1.255 329 R HN 0.614 nan 8.270 nan 0.000 0.571 330 D N 0.475 120.871 120.400 -0.007 0.000 2.623 330 D HA 0.040 4.679 4.640 -0.002 0.000 0.252 330 D C -0.234 176.074 176.300 0.014 0.000 1.294 330 D CA -0.175 53.825 54.000 -0.000 0.000 0.824 330 D CB 0.382 41.185 40.800 0.004 0.000 1.070 330 D HN -0.215 nan 8.370 nan 0.000 0.487 331 V N 1.387 121.310 119.914 0.016 0.000 2.485 331 V HA 0.054 4.173 4.120 -0.002 0.000 0.287 331 V C 0.848 176.957 176.094 0.024 0.000 1.022 331 V CA -0.091 62.228 62.300 0.033 0.000 1.067 331 V CB 0.302 32.145 31.823 0.033 0.000 0.967 331 V HN 0.176 nan 8.190 nan 0.000 0.479 332 R N 4.538 125.060 120.500 0.035 0.000 2.221 332 R HA 0.327 4.666 4.340 -0.002 0.000 0.327 332 R C 0.643 176.934 176.300 -0.016 0.000 1.033 332 R CA -0.344 55.723 56.100 -0.055 0.000 0.887 332 R CB 0.548 30.776 30.300 -0.119 0.000 1.057 332 R HN 0.686 nan 8.270 nan 0.000 0.455 333 K N 2.248 122.614 120.400 -0.057 0.000 2.380 333 K HA 0.165 4.484 4.320 -0.002 0.000 0.198 333 K C -0.383 176.233 176.600 0.027 0.000 1.070 333 K CA 0.071 56.385 56.287 0.044 0.000 1.040 333 K CB 1.318 33.846 32.500 0.046 0.000 0.903 333 K HN 0.253 nan 8.250 nan 0.000 0.549 334 V N 1.993 121.812 119.914 -0.158 0.000 2.384 334 V HA 0.345 4.464 4.120 -0.002 0.000 0.287 334 V C -1.151 174.747 176.094 -0.326 0.000 1.020 334 V CA -0.762 61.478 62.300 -0.100 0.000 0.850 334 V CB 0.614 32.412 31.823 -0.041 0.000 0.987 334 V HN 0.050 nan 8.190 nan 0.000 0.436 335 Y N 3.421 123.782 120.300 0.101 0.000 2.477 335 Y HA 0.578 5.127 4.550 -0.002 0.000 0.347 335 Y C 0.172 176.139 175.900 0.110 0.000 0.981 335 Y CA -0.853 57.305 58.100 0.097 0.000 1.033 335 Y CB 1.908 40.429 38.460 0.101 0.000 1.245 335 Y HN 0.465 nan 8.280 nan 0.000 0.455 336 I N 2.452 123.168 120.570 0.243 0.000 2.533 336 I HA 0.036 4.205 4.170 -0.002 0.000 0.284 336 I C 0.951 177.177 176.117 0.182 0.000 1.109 336 I CA 0.423 61.827 61.300 0.174 0.000 1.412 336 I CB 1.061 39.124 38.000 0.106 0.000 1.396 336 I HN 0.870 nan 8.210 nan 0.000 0.543 337 T N 0.137 114.796 114.554 0.175 0.000 3.015 337 T HA 0.133 4.482 4.350 -0.002 0.000 0.250 337 T C 0.148 174.868 174.700 0.033 0.000 1.057 337 T CA -0.036 62.142 62.100 0.131 0.000 1.066 337 T CB 0.087 69.098 68.868 0.239 0.000 0.959 337 T HN 0.740 nan 8.240 nan 0.000 0.488 338 D N -0.383 120.046 120.400 0.048 0.000 2.779 338 D HA 0.133 4.772 4.640 -0.002 0.000 0.331 338 D C -0.430 175.869 176.300 -0.002 0.000 1.331 338 D CA -0.539 53.471 54.000 0.016 0.000 0.866 338 D CB 0.277 41.081 40.800 0.006 0.000 1.409 338 D HN -0.197 nan 8.370 nan 0.000 0.486 339 D N -1.051 119.318 120.400 -0.052 0.000 2.221 339 D HA -0.126 4.513 4.640 -0.002 0.000 0.204 339 D C 0.411 176.407 176.300 -0.508 0.000 0.982 339 D CA 1.468 55.309 54.000 -0.266 0.000 0.857 339 D CB 0.179 40.794 40.800 -0.307 0.000 0.934 339 D HN 0.350 nan 8.370 nan 0.000 0.475 340 Y N -0.479 119.883 120.300 0.103 0.000 2.641 340 Y HA 0.144 4.693 4.550 -0.002 0.000 0.248 340 Y C 0.562 176.587 175.900 0.209 0.000 1.170 340 Y CA -0.310 57.880 58.100 0.150 0.000 1.201 340 Y CB 0.756 39.322 38.460 0.177 0.000 1.232 340 Y HN -0.188 nan 8.280 nan 0.000 0.537 341 T N -1.718 112.998 114.554 0.270 0.000 2.896 341 T HA 0.922 5.270 4.350 -0.002 0.000 0.297 341 T C -0.744 174.104 174.700 0.246 0.000 1.108 341 T CA -0.887 61.397 62.100 0.306 0.000 1.004 341 T CB 2.332 71.416 68.868 0.360 0.000 1.159 341 T HN 0.055 nan 8.240 nan 0.000 0.499 342 A N 1.450 124.430 122.820 0.267 0.000 2.520 342 A HA 0.875 5.194 4.320 -0.002 0.000 0.298 342 A C -0.096 177.643 177.584 0.258 0.000 1.051 342 A CA -0.802 51.379 52.037 0.240 0.000 0.690 342 A CB 1.529 20.639 19.000 0.184 0.000 1.281 342 A HN 1.469 nan 8.150 nan 0.000 0.402 343 T N -0.793 113.924 114.554 0.270 0.000 2.885 343 T HA 0.822 5.171 4.350 -0.002 0.000 0.285 343 T C -0.008 174.821 174.700 0.215 0.000 1.019 343 T CA -0.202 62.045 62.100 0.245 0.000 1.010 343 T CB 1.887 70.927 68.868 0.287 0.000 1.022 343 T HN 1.728 nan 8.240 nan 0.000 0.466 344 G N 1.863 110.754 108.800 0.151 0.000 2.687 344 G HA2 0.652 4.611 3.960 -0.002 0.000 0.301 344 G HA3 0.652 4.611 3.960 -0.002 0.000 0.301 344 G C -1.170 173.762 174.900 0.053 0.000 1.416 344 G CA -0.839 44.328 45.100 0.113 0.000 1.005 344 G HN 0.854 nan 8.290 nan 0.000 0.509 345 I N 1.806 122.399 120.570 0.039 0.000 2.466 345 I HA 0.387 4.556 4.170 -0.002 0.000 0.289 345 I C 0.403 176.518 176.117 -0.003 0.000 1.026 345 I CA -0.997 60.279 61.300 -0.039 0.000 1.078 345 I CB 2.295 40.232 38.000 -0.104 0.000 1.249 345 I HN 0.591 nan 8.210 nan 0.000 0.429 346 A N 5.397 128.209 122.820 -0.014 0.000 3.056 346 A HA 0.668 4.987 4.320 -0.002 0.000 0.274 346 A C 0.487 178.067 177.584 -0.006 0.000 1.661 346 A CA 0.023 52.062 52.037 0.003 0.000 1.363 346 A CB -0.608 18.398 19.000 0.010 0.000 1.139 346 A HN 0.970 nan 8.150 nan 0.000 0.598 347 G N -0.281 108.521 108.800 0.002 0.000 2.976 347 G HA2 0.587 4.546 3.960 -0.002 0.000 0.276 347 G HA3 0.587 4.546 3.960 -0.002 0.000 0.276 347 G C 0.016 174.928 174.900 0.020 0.000 1.207 347 G CA 0.286 45.387 45.100 0.001 0.000 0.803 347 G HN 0.727 nan 8.290 nan 0.000 0.572 348 T N -1.586 112.981 114.554 0.022 0.000 2.828 348 T HA 0.492 4.841 4.350 -0.002 0.000 0.290 348 T C 1.837 176.571 174.700 0.057 0.000 1.019 348 T CA 0.820 62.940 62.100 0.033 0.000 1.031 348 T CB 1.352 70.235 68.868 0.026 0.000 1.001 348 T HN 1.394 nan 8.240 nan 0.000 0.531 349 A N 1.343 124.203 122.820 0.066 0.000 1.958 349 A HA 0.004 4.323 4.320 -0.002 0.000 0.221 349 A C 2.588 180.227 177.584 0.093 0.000 1.178 349 A CA 2.243 54.339 52.037 0.099 0.000 0.642 349 A CB -1.546 17.505 19.000 0.085 0.000 0.816 349 A HN 1.245 nan 8.150 nan 0.000 0.453 350 A N -0.910 121.945 122.820 0.058 0.000 1.872 350 A HA 0.090 4.409 4.320 -0.002 0.000 0.214 350 A C 2.206 179.816 177.584 0.044 0.000 1.187 350 A CA 1.523 53.584 52.037 0.040 0.000 0.614 350 A CB -0.899 18.118 19.000 0.028 0.000 0.826 350 A HN 0.409 nan 8.150 nan 0.000 0.442 351 V N 0.120 120.063 119.914 0.048 0.000 2.407 351 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 351 V C 3.028 179.175 176.094 0.088 0.000 1.055 351 V CA 1.955 64.288 62.300 0.055 0.000 1.049 351 V CB -1.214 30.620 31.823 0.019 0.000 0.662 351 V HN 0.611 nan 8.190 nan 0.000 0.455 352 A N -0.619 122.260 122.820 0.098 0.000 1.873 352 A HA -0.167 4.152 4.320 -0.002 0.000 0.215 352 A C 2.456 180.116 177.584 0.127 0.000 1.186 352 A CA 2.085 54.223 52.037 0.168 0.000 0.616 352 A CB -0.751 18.399 19.000 0.249 0.000 0.823 352 A HN 0.322 nan 8.150 nan 0.000 0.442 353 V N -0.039 119.863 119.914 -0.019 0.000 2.379 353 V HA -0.132 3.987 4.120 -0.002 0.000 0.245 353 V C 2.383 178.362 176.094 -0.191 0.000 1.044 353 V CA 2.345 64.424 62.300 -0.367 0.000 1.036 353 V CB -0.549 31.075 31.823 -0.332 0.000 0.664 353 V HN 0.541 nan 8.190 nan 0.000 0.453 354 E N -0.409 119.762 120.200 -0.049 0.000 2.106 354 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 354 E C 1.895 178.508 176.600 0.022 0.000 0.984 354 E CA 1.495 57.885 56.400 -0.016 0.000 0.806 354 E CB -0.464 29.245 29.700 0.014 0.000 0.750 354 E HN 0.703 nan 8.360 nan 0.000 0.458 355 F N 1.317 121.233 119.950 -0.057 0.000 2.128 355 F HA -0.077 4.449 4.527 -0.002 0.000 0.295 355 F C 2.278 178.078 175.800 0.000 0.000 1.100 355 F CA 1.359 59.337 58.000 -0.037 0.000 1.260 355 F CB -0.290 38.683 39.000 -0.045 0.000 1.009 355 F HN -0.002 nan 8.300 nan 0.000 0.476 356 A N 0.341 123.266 122.820 0.174 0.000 1.940 356 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 356 A C 2.339 179.932 177.584 0.014 0.000 1.176 356 A CA 1.860 53.977 52.037 0.134 0.000 0.631 356 A CB -0.861 18.190 19.000 0.085 0.000 0.814 356 A HN 0.459 nan 8.150 nan 0.000 0.446 357 R N -1.001 119.450 120.500 -0.082 0.000 2.066 357 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 357 R C 2.031 178.279 176.300 -0.087 0.000 1.131 357 R CA 1.621 57.666 56.100 -0.093 0.000 0.955 357 R CB -0.381 29.850 30.300 -0.114 0.000 0.851 357 R HN 0.419 nan 8.270 nan 0.000 0.432 358 L N 0.116 121.267 121.223 -0.119 0.000 2.093 358 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 358 L C 1.941 178.737 176.870 -0.124 0.000 1.085 358 L CA 1.637 56.389 54.840 -0.146 0.000 0.755 358 L CB -0.705 41.231 42.059 -0.206 0.000 0.904 358 L HN 0.231 nan 8.230 nan 0.000 0.435 359 Y N -0.049 120.078 120.300 -0.288 0.000 2.263 359 Y HA -0.049 4.500 4.550 -0.002 0.000 0.292 359 Y C 2.363 178.199 175.900 -0.108 0.000 1.130 359 Y CA 1.166 59.125 58.100 -0.234 0.000 1.179 359 Y CB -0.591 37.721 38.460 -0.248 0.000 0.998 359 Y HN 0.214 nan 8.280 nan 0.000 0.532 360 A N -0.806 121.938 122.820 -0.128 0.000 1.933 360 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 360 A C 2.358 179.865 177.584 -0.130 0.000 1.175 360 A CA 1.877 53.824 52.037 -0.150 0.000 0.628 360 A CB -1.243 17.727 19.000 -0.049 0.000 0.814 360 A HN 0.297 nan 8.150 nan 0.000 0.444 361 V N -0.157 119.697 119.914 -0.100 0.000 2.427 361 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 361 V C 2.508 178.567 176.094 -0.059 0.000 1.051 361 V CA 2.348 64.606 62.300 -0.070 0.000 1.048 361 V CB -0.592 31.183 31.823 -0.081 0.000 0.666 361 V HN 0.788 nan 8.190 nan 0.000 0.456 362 E N 0.027 120.163 120.200 -0.106 0.000 2.106 362 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 362 E C 2.165 178.744 176.600 -0.035 0.000 0.984 362 E CA 1.171 57.531 56.400 -0.067 0.000 0.806 362 E CB -0.122 29.529 29.700 -0.081 0.000 0.750 362 E HN 0.552 nan 8.360 nan 0.000 0.458 363 L N 0.309 121.424 121.223 -0.180 0.000 2.056 363 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 363 L C 2.599 179.470 176.870 0.002 0.000 1.078 363 L CA 1.374 56.121 54.840 -0.155 0.000 0.749 363 L CB -0.334 41.533 42.059 -0.319 0.000 0.901 363 L HN 0.250 nan 8.230 nan 0.000 0.433 364 E N -0.923 119.277 120.200 0.000 0.000 2.216 364 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 364 E C 2.156 178.805 176.600 0.082 0.000 0.988 364 E CA 0.381 56.803 56.400 0.038 0.000 0.834 364 E CB 0.093 29.802 29.700 0.015 0.000 0.772 364 E HN 0.452 nan 8.360 nan 0.000 0.479 365 H N -0.788 118.281 119.070 -0.001 0.000 2.389 365 H HA -0.180 4.375 4.556 -0.002 0.000 0.299 365 H C 1.812 177.146 175.328 0.011 0.000 1.081 365 H CA 1.650 57.698 56.048 -0.001 0.000 1.345 365 H CB -0.004 29.755 29.762 -0.005 0.000 1.393 365 H HN 0.297 nan 8.280 nan 0.000 0.520 366 Y N 1.579 121.874 120.300 -0.009 0.000 2.163 366 Y HA -0.175 4.374 4.550 -0.002 0.000 0.288 366 Y C 2.782 178.641 175.900 -0.069 0.000 1.136 366 Y CA 2.005 60.071 58.100 -0.056 0.000 1.147 366 Y CB -0.196 38.252 38.460 -0.021 0.000 0.987 366 Y HN 0.255 nan 8.280 nan 0.000 0.509 367 E N 0.101 120.368 120.200 0.111 0.000 2.077 367 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 367 E C 2.004 178.565 176.600 -0.064 0.000 0.989 367 E CA 1.415 57.848 56.400 0.054 0.000 0.800 367 E CB -0.019 29.735 29.700 0.091 0.000 0.746 367 E HN 0.484 nan 8.360 nan 0.000 0.452 368 K N 0.005 120.351 120.400 -0.089 0.000 2.103 368 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 368 K C 2.238 178.736 176.600 -0.171 0.000 1.052 368 K CA 0.719 56.942 56.287 -0.107 0.000 0.945 368 K CB 0.044 32.492 32.500 -0.087 0.000 0.722 368 K HN 0.203 nan 8.250 nan 0.000 0.443 369 L N 0.813 121.871 121.223 -0.275 0.000 2.095 369 L HA -0.113 4.226 4.340 -0.002 0.000 0.204 369 L C 1.774 178.473 176.870 -0.285 0.000 1.080 369 L CA 1.007 55.664 54.840 -0.305 0.000 0.759 369 L CB -0.016 41.796 42.059 -0.412 0.000 0.914 369 L HN 0.133 nan 8.230 nan 0.000 0.439 370 E N -0.801 119.173 120.200 -0.376 0.000 2.476 370 E HA 0.125 4.474 4.350 -0.002 0.000 0.199 370 E C 1.554 178.054 176.600 -0.166 0.000 1.021 370 E CA 0.781 56.988 56.400 -0.321 0.000 0.907 370 E CB 0.865 30.233 29.700 -0.552 0.000 0.974 370 E HN 0.432 nan 8.360 nan 0.000 0.489 371 G N 1.216 109.942 108.800 -0.123 0.000 2.284 371 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.247 371 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.247 371 G C 0.558 175.460 174.900 0.003 0.000 1.012 371 G CA 0.584 45.654 45.100 -0.049 0.000 0.618 371 G HN 0.325 nan 8.290 nan 0.000 0.521 372 V N -2.175 117.758 119.914 0.031 0.000 3.001 372 V HA 0.916 5.035 4.120 -0.002 0.000 0.314 372 V C -2.275 173.944 176.094 0.208 0.000 1.099 372 V CA -2.246 60.118 62.300 0.108 0.000 0.989 372 V CB 2.097 33.985 31.823 0.109 0.000 1.040 372 V HN 0.148 nan 8.190 nan 0.000 0.434 373 P HA 0.352 nan 4.420 nan 0.000 0.274 373 P C -0.365 177.031 177.300 0.160 0.000 1.256 373 P CA -0.440 62.787 63.100 0.212 0.000 0.795 373 P CB 0.811 32.608 31.700 0.162 0.000 1.038 374 L N 0.442 121.625 121.223 -0.067 0.000 2.452 374 L HA 0.167 4.506 4.340 -0.002 0.000 0.267 374 L C 1.512 178.342 176.870 -0.068 0.000 1.188 374 L CA -0.100 54.565 54.840 -0.292 0.000 0.821 374 L CB 0.197 41.946 42.059 -0.517 0.000 1.102 374 L HN 0.498 nan 8.230 nan 0.000 0.470 375 T N -1.589 112.933 114.554 -0.054 0.000 2.766 375 T HA 0.025 4.374 4.350 -0.002 0.000 0.295 375 T C 0.945 175.657 174.700 0.021 0.000 1.024 375 T CA -0.273 61.859 62.100 0.055 0.000 1.018 375 T CB 0.440 69.325 68.868 0.028 0.000 1.002 375 T HN 0.416 nan 8.240 nan 0.000 0.532 376 F N 1.483 121.431 119.950 -0.004 0.000 2.126 376 F HA -0.014 4.512 4.527 -0.002 0.000 0.299 376 F C 2.644 178.403 175.800 -0.069 0.000 1.096 376 F CA 1.783 59.769 58.000 -0.025 0.000 1.255 376 F CB -1.000 37.983 39.000 -0.029 0.000 0.997 376 F HN 0.765 nan 8.300 nan 0.000 0.479 377 A N -0.180 122.589 122.820 -0.084 0.000 1.972 377 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 377 A C 2.480 179.894 177.584 -0.283 0.000 1.169 377 A CA 1.634 53.555 52.037 -0.192 0.000 0.635 377 A CB -1.694 17.256 19.000 -0.084 0.000 0.810 377 A HN 0.478 nan 8.150 nan 0.000 0.446 378 G N -0.509 108.154 108.800 -0.228 0.000 2.421 378 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 378 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 378 G C 1.648 176.389 174.900 -0.266 0.000 1.143 378 G CA 0.926 45.883 45.100 -0.238 0.000 0.784 378 G HN 0.566 nan 8.290 nan 0.000 0.541 379 K N -0.057 120.157 120.400 -0.310 0.000 2.057 379 K HA 0.056 4.375 4.320 -0.002 0.000 0.207 379 K C 2.367 178.852 176.600 -0.191 0.000 1.049 379 K CA 0.903 57.046 56.287 -0.240 0.000 0.931 379 K CB -0.213 32.095 32.500 -0.320 0.000 0.714 379 K HN 0.309 nan 8.250 nan 0.000 0.440 380 I N 1.280 121.598 120.570 -0.419 0.000 2.252 380 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 380 I C 2.222 178.142 176.117 -0.328 0.000 1.102 380 I CA 0.959 62.020 61.300 -0.399 0.000 1.385 380 I CB -0.342 37.267 38.000 -0.651 0.000 1.064 380 I HN 0.196 nan 8.210 nan 0.000 0.414 381 N N 1.073 119.563 118.700 -0.350 0.000 2.104 381 N HA -0.182 4.557 4.740 -0.002 0.000 0.190 381 N C 1.968 177.419 175.510 -0.099 0.000 1.024 381 N CA 1.440 54.345 53.050 -0.243 0.000 0.853 381 N CB -0.004 38.363 38.487 -0.199 0.000 1.008 381 N HN 0.087 nan 8.380 nan 0.000 0.424 382 R N -0.115 120.347 120.500 -0.063 0.000 2.092 382 R HA -0.060 4.279 4.340 -0.002 0.000 0.231 382 R C 1.933 178.264 176.300 0.051 0.000 1.119 382 R CA 0.506 56.615 56.100 0.015 0.000 0.970 382 R CB -0.921 29.402 30.300 0.038 0.000 0.864 382 R HN 0.314 nan 8.270 nan 0.000 0.440 383 L N 0.779 122.025 121.223 0.038 0.000 2.093 383 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 383 L C 2.210 179.046 176.870 -0.056 0.000 1.085 383 L CA 1.779 56.538 54.840 -0.135 0.000 0.755 383 L CB -0.619 41.279 42.059 -0.268 0.000 0.904 383 L HN 0.099 nan 8.230 nan 0.000 0.435 384 A N -0.502 122.376 122.820 0.097 0.000 1.930 384 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 384 A C 2.251 179.904 177.584 0.115 0.000 1.175 384 A CA 1.891 54.073 52.037 0.242 0.000 0.627 384 A CB -0.790 18.374 19.000 0.273 0.000 0.815 384 A HN 0.485 nan 8.150 nan 0.000 0.443 385 I N -1.244 119.358 120.570 0.054 0.000 2.315 385 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 385 I C 2.689 178.814 176.117 0.013 0.000 1.117 385 I CA 1.292 62.614 61.300 0.037 0.000 1.404 385 I CB -0.170 37.843 38.000 0.022 0.000 1.071 385 I HN 0.371 nan 8.210 nan 0.000 0.419 386 M N -0.139 119.450 119.600 -0.019 0.000 2.156 386 M HA -0.157 4.322 4.480 -0.002 0.000 0.264 386 M C 2.282 178.588 176.300 0.009 0.000 1.067 386 M CA 1.483 56.751 55.300 -0.053 0.000 1.131 386 M CB 0.096 32.595 32.600 -0.169 0.000 1.368 386 M HN 0.042 nan 8.290 nan 0.000 0.416 387 V N 0.135 120.047 119.914 -0.004 0.000 2.358 387 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 387 V C 2.171 178.265 176.094 -0.000 0.000 1.047 387 V CA 1.752 64.026 62.300 -0.044 0.000 1.035 387 V CB -0.717 30.872 31.823 -0.391 0.000 0.658 387 V HN 0.448 nan 8.190 nan 0.000 0.452 388 R N 0.054 120.575 120.500 0.035 0.000 2.148 388 R HA -0.046 4.293 4.340 -0.002 0.000 0.227 388 R C 2.349 178.672 176.300 0.038 0.000 1.103 388 R CA 1.140 57.273 56.100 0.055 0.000 0.983 388 R CB -0.542 29.808 30.300 0.083 0.000 0.874 388 R HN 0.591 nan 8.270 nan 0.000 0.451 389 G N 0.688 109.506 108.800 0.029 0.000 2.430 389 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 389 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 389 G C 1.189 176.102 174.900 0.022 0.000 1.146 389 G CA 0.200 45.312 45.100 0.021 0.000 0.793 389 G HN 0.216 nan 8.290 nan 0.000 0.537 390 N N 0.044 118.764 118.700 0.034 0.000 2.446 390 N HA 0.034 4.773 4.740 -0.002 0.000 0.179 390 N C 1.785 177.309 175.510 0.023 0.000 1.054 390 N CA 0.226 53.299 53.050 0.039 0.000 0.905 390 N CB 0.111 38.647 38.487 0.080 0.000 0.973 390 N HN 0.156 nan 8.380 nan 0.000 0.448 391 L N 0.485 121.720 121.223 0.019 0.000 2.313 391 L HA 0.131 4.470 4.340 -0.002 0.000 0.214 391 L C 1.036 177.915 176.870 0.015 0.000 1.119 391 L CA 0.431 55.280 54.840 0.014 0.000 0.809 391 L CB -0.364 41.707 42.059 0.019 0.000 0.933 391 L HN -0.013 nan 8.230 nan 0.000 0.449 401 L N 2.566 123.705 121.223 -0.141 0.000 2.325 401 L HA 0.663 5.002 4.340 -0.002 0.000 0.278 401 L C -1.968 174.794 176.870 -0.180 0.000 1.023 401 L CA -1.814 52.921 54.840 -0.176 0.000 0.811 401 L CB 1.877 43.922 42.059 -0.024 0.000 1.249 401 L HN 0.596 nan 8.230 nan 0.000 0.431 402 P HA 0.270 nan 4.420 nan 0.000 0.279 402 P C -1.348 176.026 177.300 0.123 0.000 1.252 402 P CA -0.562 62.429 63.100 -0.181 0.000 0.811 402 P CB 1.996 33.445 31.700 -0.419 0.000 1.035 403 L N 2.319 123.609 121.223 0.113 0.000 2.349 403 L HA 0.498 4.837 4.340 -0.002 0.000 0.278 403 L C -1.109 175.870 176.870 0.181 0.000 0.996 403 L CA -0.849 54.090 54.840 0.165 0.000 0.825 403 L CB 1.226 43.356 42.059 0.119 0.000 1.243 403 L HN 0.219 nan 8.230 nan 0.000 0.412 404 L N 5.162 126.520 121.223 0.224 0.000 2.313 404 L HA 0.920 5.259 4.340 -0.002 0.000 0.283 404 L C -0.553 176.469 176.870 0.255 0.000 1.013 404 L CA -0.042 54.943 54.840 0.241 0.000 0.816 404 L CB 1.528 43.743 42.059 0.259 0.000 1.236 404 L HN 0.757 nan 8.230 nan 0.000 0.419 405 A N 3.385 126.358 122.820 0.255 0.000 2.330 405 A HA 0.945 5.264 4.320 -0.002 0.000 0.327 405 A C -0.167 177.596 177.584 0.299 0.000 1.155 405 A CA 0.160 52.340 52.037 0.237 0.000 0.803 405 A CB 1.194 20.310 19.000 0.192 0.000 1.208 405 A HN 0.957 nan 8.150 nan 0.000 0.477 406 G N -0.690 108.264 108.800 0.256 0.000 2.682 406 G HA2 0.539 4.498 3.960 -0.002 0.000 0.290 406 G HA3 0.539 4.498 3.960 -0.002 0.000 0.290 406 G C -2.136 172.812 174.900 0.081 0.000 1.425 406 G CA -0.399 44.872 45.100 0.286 0.000 0.807 406 G HN 0.917 nan 8.290 nan 0.000 0.482 407 Y N 0.786 121.072 120.300 -0.023 0.000 2.331 407 Y HA 0.461 5.010 4.550 -0.002 0.000 0.326 407 Y C -1.027 174.726 175.900 -0.245 0.000 1.020 407 Y CA -0.947 57.077 58.100 -0.127 0.000 1.136 407 Y CB 2.114 40.610 38.460 0.060 0.000 1.157 407 Y HN 0.464 nan 8.280 nan 0.000 0.444 408 D N 5.614 125.581 120.400 -0.722 0.000 2.352 408 D HA 0.039 4.678 4.640 -0.002 0.000 0.245 408 D C 0.775 176.732 176.300 -0.571 0.000 1.224 408 D CA 0.292 53.978 54.000 -0.523 0.000 0.879 408 D CB 0.972 41.488 40.800 -0.474 0.000 1.057 408 D HN 0.763 nan 8.370 nan 0.000 0.491 409 I N 3.748 124.009 120.570 -0.514 0.000 2.830 409 I HA -0.138 4.031 4.170 -0.002 0.000 0.263 409 I C 1.158 177.011 176.117 -0.440 0.000 1.230 409 I CA 1.318 62.305 61.300 -0.520 0.000 1.480 409 I CB -0.139 37.387 38.000 -0.790 0.000 1.095 409 I HN 0.463 nan 8.210 nan 0.000 0.455 410 H N -0.247 118.732 119.070 -0.153 0.000 2.551 410 H HA 0.490 5.045 4.556 -0.002 0.000 0.271 410 H C 0.999 176.263 175.328 -0.107 0.000 0.984 410 H CA 0.143 56.133 56.048 -0.097 0.000 1.164 410 H CB 0.058 29.785 29.762 -0.057 0.000 1.437 410 H HN 0.282 nan 8.280 nan 0.000 0.550 411 A N 1.039 123.801 122.820 -0.096 0.000 2.440 411 A HA 0.129 4.448 4.320 -0.002 0.000 0.251 411 A C 1.658 179.191 177.584 -0.085 0.000 1.089 411 A CA 0.184 52.152 52.037 -0.115 0.000 0.779 411 A CB 0.265 19.131 19.000 -0.224 0.000 1.022 411 A HN 0.509 nan 8.150 nan 0.000 0.492 412 S N 1.293 116.961 115.700 -0.053 0.000 2.370 412 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 412 S C 0.563 175.139 174.600 -0.039 0.000 1.033 412 S CA 1.528 59.707 58.200 -0.034 0.000 1.011 412 S CB -0.299 62.887 63.200 -0.023 0.000 0.852 412 S HN 0.778 nan 8.310 nan 0.000 0.457 413 D N 2.119 122.485 120.400 -0.058 0.000 2.392 413 D HA 0.445 5.084 4.640 -0.002 0.000 0.228 413 D C -2.119 174.137 176.300 -0.074 0.000 1.074 413 D CA -2.673 51.298 54.000 -0.049 0.000 0.838 413 D CB 1.722 42.496 40.800 -0.043 0.000 1.067 413 D HN -0.037 nan 8.370 nan 0.000 0.511 414 P HA -0.092 nan 4.420 nan 0.000 0.221 414 P C 1.245 178.565 177.300 0.033 0.000 1.150 414 P CA 0.724 63.827 63.100 0.006 0.000 0.800 414 P CB 0.392 32.136 31.700 0.073 0.000 0.787 415 Q N -0.410 119.398 119.800 0.014 0.000 2.167 415 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 415 Q C 1.601 177.587 176.000 -0.022 0.000 0.970 415 Q CA 1.761 57.574 55.803 0.017 0.000 0.855 415 Q CB -0.636 28.113 28.738 0.018 0.000 0.911 415 Q HN 0.350 nan 8.270 nan 0.000 0.438 416 S N -1.451 114.212 115.700 -0.062 0.000 2.601 416 S HA 0.450 4.919 4.470 -0.002 0.000 0.244 416 S C 1.271 175.761 174.600 -0.184 0.000 1.001 416 S CA 0.152 58.299 58.200 -0.089 0.000 0.984 416 S CB 0.673 63.837 63.200 -0.060 0.000 0.842 416 S HN 0.229 nan 8.310 nan 0.000 0.474 417 A N 1.171 123.816 122.820 -0.292 0.000 2.206 417 A HA 0.492 4.811 4.320 -0.002 0.000 0.211 417 A C 1.345 178.535 177.584 -0.657 0.000 1.158 417 A CA 0.330 52.009 52.037 -0.597 0.000 0.761 417 A CB -0.906 17.485 19.000 -1.015 0.000 0.801 417 A HN 0.684 nan 8.150 nan 0.000 0.473 418 G N 0.086 108.686 108.800 -0.333 0.000 2.441 418 G HA2 0.463 4.422 3.960 -0.002 0.000 0.243 418 G HA3 0.463 4.422 3.960 -0.002 0.000 0.243 418 G C -0.131 174.634 174.900 -0.226 0.000 1.281 418 G CA -0.431 44.560 45.100 -0.181 0.000 0.854 418 G HN 0.272 nan 8.290 nan 0.000 0.560 419 R N 1.105 121.469 120.500 -0.226 0.000 2.686 419 R HA 0.476 4.815 4.340 -0.002 0.000 0.283 419 R C -1.073 175.230 176.300 0.005 0.000 0.978 419 R CA -0.758 55.215 56.100 -0.211 0.000 0.897 419 R CB 2.270 32.199 30.300 -0.619 0.000 1.192 419 R HN 0.468 nan 8.270 nan 0.000 0.457 420 I N 2.023 122.628 120.570 0.059 0.000 2.447 420 I HA 0.362 4.531 4.170 -0.002 0.000 0.287 420 I C -0.592 175.602 176.117 0.129 0.000 1.023 420 I CA -0.989 60.377 61.300 0.109 0.000 1.083 420 I CB 2.358 40.397 38.000 0.065 0.000 1.245 420 I HN 0.089 nan 8.210 nan 0.000 0.434 421 V N 4.919 124.935 119.914 0.171 0.000 2.487 421 V HA 0.571 4.690 4.120 -0.002 0.000 0.298 421 V C -0.005 176.135 176.094 0.077 0.000 1.028 421 V CA -0.458 61.916 62.300 0.124 0.000 0.860 421 V CB 1.804 33.722 31.823 0.157 0.000 0.991 421 V HN 0.859 nan 8.190 nan 0.000 0.427 422 S N 3.792 119.469 115.700 -0.038 0.000 2.689 422 S HA 0.885 5.354 4.470 -0.002 0.000 0.306 422 S C -1.121 173.341 174.600 -0.230 0.000 1.104 422 S CA -0.684 57.518 58.200 0.004 0.000 0.973 422 S CB 1.991 65.202 63.200 0.018 0.000 1.121 422 S HN 0.314 nan 8.310 nan 0.000 0.523 423 F N 0.901 120.874 119.950 0.038 0.000 2.540 423 F HA 0.444 4.970 4.527 -0.002 0.000 0.317 423 F C -0.017 175.784 175.800 0.002 0.000 1.104 423 F CA -0.688 57.333 58.000 0.036 0.000 0.913 423 F CB 1.857 40.872 39.000 0.024 0.000 1.170 423 F HN 0.778 nan 8.300 nan 0.000 0.450 424 D N 1.241 121.716 120.400 0.125 0.000 2.432 424 D HA 0.465 5.104 4.640 -0.002 0.000 0.258 424 D C 1.037 177.386 176.300 0.082 0.000 1.146 424 D CA -0.441 53.596 54.000 0.062 0.000 1.015 424 D CB 0.731 41.531 40.800 -0.000 0.000 1.107 424 D HN 0.528 nan 8.370 nan 0.000 0.529 425 A N 0.307 123.152 122.820 0.041 0.000 1.958 425 A HA -0.103 4.216 4.320 -0.002 0.000 0.221 425 A C 2.091 179.699 177.584 0.040 0.000 1.178 425 A CA 2.365 54.421 52.037 0.032 0.000 0.642 425 A CB -1.444 17.563 19.000 0.013 0.000 0.816 425 A HN 0.745 nan 8.150 nan 0.000 0.453 426 A N -1.946 120.900 122.820 0.042 0.000 2.235 426 A HA 0.405 4.724 4.320 -0.002 0.000 0.208 426 A C 1.763 179.397 177.584 0.084 0.000 1.172 426 A CA 1.186 53.251 52.037 0.046 0.000 0.786 426 A CB -1.071 17.945 19.000 0.027 0.000 0.804 426 A HN 2.021 nan 8.150 nan 0.000 0.479 427 G N -1.840 107.040 108.800 0.134 0.000 2.136 427 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.242 427 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.242 427 G C 0.542 175.656 174.900 0.357 0.000 0.989 427 G CA 0.155 45.393 45.100 0.230 0.000 0.682 427 G HN 1.404 nan 8.290 nan 0.000 0.522 428 G N 0.347 109.281 108.800 0.222 0.000 2.338 428 G HA2 0.539 4.498 3.960 -0.002 0.000 0.298 428 G HA3 0.539 4.498 3.960 -0.002 0.000 0.298 428 G C 0.701 175.568 174.900 -0.056 0.000 1.140 428 G CA -0.188 44.970 45.100 0.097 0.000 0.860 428 G HN 0.882 nan 8.290 nan 0.000 0.470 429 W N 2.334 123.458 121.300 -0.294 0.000 2.184 429 W HA 0.559 5.218 4.660 -0.002 0.000 0.338 429 W C -0.804 175.484 176.519 -0.386 0.000 1.257 429 W CA -1.081 55.838 57.345 -0.709 0.000 1.243 429 W CB 0.634 29.707 29.460 -0.644 0.000 1.122 429 W HN 0.324 nan 8.180 nan 0.000 0.585 430 N N 2.482 121.044 118.700 -0.231 0.000 2.478 430 N HA 0.310 5.049 4.740 -0.002 0.000 0.291 430 N C -1.567 173.938 175.510 -0.007 0.000 1.090 430 N CA -0.556 52.370 53.050 -0.208 0.000 0.911 430 N CB 1.622 39.983 38.487 -0.210 0.000 1.546 430 N HN 0.450 nan 8.380 nan 0.000 0.500 431 I N 1.823 122.437 120.570 0.074 0.000 2.352 431 I HA 0.089 4.258 4.170 -0.002 0.000 0.290 431 I C 0.483 176.603 176.117 0.006 0.000 1.036 431 I CA -0.414 60.959 61.300 0.122 0.000 1.336 431 I CB 0.881 39.009 38.000 0.214 0.000 1.407 431 I HN 0.342 nan 8.210 nan 0.000 0.497 432 E N 5.831 126.024 120.200 -0.013 0.000 2.223 432 E HA 0.094 4.443 4.350 -0.002 0.000 0.282 432 E C 0.351 176.899 176.600 -0.086 0.000 1.046 432 E CA 0.176 56.531 56.400 -0.075 0.000 0.857 432 E CB 0.727 30.372 29.700 -0.091 0.000 1.055 432 E HN 0.363 nan 8.360 nan 0.000 0.409 433 E N 3.241 123.375 120.200 -0.109 0.000 2.431 433 E HA -0.016 4.333 4.350 -0.002 0.000 0.200 433 E C 0.553 177.072 176.600 -0.136 0.000 0.995 433 E CA 0.116 56.458 56.400 -0.096 0.000 0.915 433 E CB 0.454 30.112 29.700 -0.070 0.000 0.930 433 E HN 0.538 nan 8.360 nan 0.000 0.496 434 E N 0.208 120.265 120.200 -0.237 0.000 2.268 434 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 434 E C 1.364 177.678 176.600 -0.477 0.000 0.995 434 E CA 1.042 57.220 56.400 -0.370 0.000 0.836 434 E CB 0.212 29.561 29.700 -0.586 0.000 0.763 434 E HN 0.399 nan 8.360 nan 0.000 0.491 435 G N 0.410 108.976 108.800 -0.389 0.000 2.238 435 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 435 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 435 G C 0.053 174.770 174.900 -0.306 0.000 0.996 435 G CA 0.207 45.124 45.100 -0.304 0.000 0.632 435 G HN 0.308 nan 8.290 nan 0.000 0.503 436 Y N -1.415 118.696 120.300 -0.315 0.000 2.638 436 Y HA 0.889 5.438 4.550 -0.002 0.000 0.335 436 Y C -0.662 175.175 175.900 -0.105 0.000 1.155 436 Y CA -1.344 56.639 58.100 -0.195 0.000 1.046 436 Y CB 1.187 39.493 38.460 -0.257 0.000 1.303 436 Y HN 0.400 nan 8.280 nan 0.000 0.460 437 Q N 1.308 121.194 119.800 0.143 0.000 2.578 437 Q HA 0.857 5.196 4.340 -0.002 0.000 0.284 437 Q C -2.104 173.972 176.000 0.128 0.000 0.960 437 Q CA -0.247 55.610 55.803 0.091 0.000 0.809 437 Q CB 2.551 31.302 28.738 0.020 0.000 1.462 437 Q HN 1.332 nan 8.270 nan 0.000 0.392 438 A N 1.036 123.916 122.820 0.099 0.000 2.549 438 A HA 0.862 5.181 4.320 -0.002 0.000 0.297 438 A C -1.336 176.284 177.584 0.060 0.000 1.061 438 A CA -0.035 52.054 52.037 0.086 0.000 0.690 438 A CB 1.394 20.449 19.000 0.091 0.000 1.287 438 A HN 1.250 nan 8.150 nan 0.000 0.402 439 V N -1.000 118.947 119.914 0.056 0.000 2.962 439 V HA 1.039 5.158 4.120 -0.002 0.000 0.313 439 V C 0.242 176.357 176.094 0.036 0.000 1.099 439 V CA 0.113 62.438 62.300 0.041 0.000 0.971 439 V CB 0.941 32.789 31.823 0.043 0.000 1.028 439 V HN 2.880 nan 8.190 nan 0.000 0.430 440 G N 2.496 111.310 108.800 0.024 0.000 2.384 440 G HA2 0.128 4.087 3.960 -0.002 0.000 0.668 440 G HA3 0.128 4.087 3.960 -0.002 0.000 0.668 440 G C 0.510 175.425 174.900 0.025 0.000 1.280 440 G CA 0.334 45.449 45.100 0.023 0.000 0.992 440 G HN 2.225 nan 8.290 nan 0.000 0.512 441 S N -1.239 114.481 115.700 0.034 0.000 2.447 441 S HA 0.216 4.685 4.470 -0.002 0.000 0.233 441 S C 1.970 176.622 174.600 0.088 0.000 1.006 441 S CA 1.885 60.112 58.200 0.045 0.000 0.957 441 S CB 0.102 63.330 63.200 0.047 0.000 0.773 441 S HN 2.139 nan 8.310 nan 0.000 0.507 442 G N 1.064 109.931 108.800 0.111 0.000 3.453 442 G HA2 0.265 4.224 3.960 -0.002 0.000 0.263 442 G HA3 0.265 4.224 3.960 -0.002 0.000 0.263 442 G C 1.196 176.185 174.900 0.148 0.000 1.060 442 G CA 0.332 45.565 45.100 0.221 0.000 0.793 442 G HN 0.603 nan 8.290 nan 0.000 0.532 443 S N 0.660 116.391 115.700 0.052 0.000 2.370 443 S HA -0.145 4.324 4.470 -0.002 0.000 0.226 443 S C 2.203 176.795 174.600 -0.013 0.000 1.033 443 S CA 1.000 59.218 58.200 0.029 0.000 1.011 443 S CB -0.302 62.907 63.200 0.015 0.000 0.852 443 S HN 0.101 nan 8.310 nan 0.000 0.457 444 L N 0.435 121.576 121.223 -0.136 0.000 2.046 444 L HA 0.095 4.434 4.340 -0.002 0.000 0.208 444 L C 2.378 179.133 176.870 -0.192 0.000 1.077 444 L CA 1.598 56.302 54.840 -0.227 0.000 0.747 444 L CB -1.105 40.703 42.059 -0.419 0.000 0.896 444 L HN 0.279 nan 8.230 nan 0.000 0.432 445 F N -0.860 119.098 119.950 0.015 0.000 2.186 445 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 445 F C 2.439 178.245 175.800 0.011 0.000 1.090 445 F CA 0.938 58.944 58.000 0.010 0.000 1.307 445 F CB -1.316 37.685 39.000 0.001 0.000 1.019 445 F HN 0.052 nan 8.300 nan 0.000 0.489 446 A N -0.091 122.843 122.820 0.190 0.000 1.898 446 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 446 A C 2.258 179.873 177.584 0.051 0.000 1.181 446 A CA 1.432 53.535 52.037 0.111 0.000 0.620 446 A CB -0.584 18.477 19.000 0.101 0.000 0.819 446 A HN 0.287 nan 8.150 nan 0.000 0.442 447 K N -0.178 120.259 120.400 0.063 0.000 2.097 447 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 447 K C 2.200 178.818 176.600 0.031 0.000 1.050 447 K CA 1.421 57.757 56.287 0.082 0.000 0.938 447 K CB -0.120 32.464 32.500 0.140 0.000 0.718 447 K HN 0.429 nan 8.250 nan 0.000 0.442 448 S N 0.169 115.893 115.700 0.040 0.000 2.453 448 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 448 S C 1.881 176.491 174.600 0.017 0.000 1.005 448 S CA 0.974 59.198 58.200 0.040 0.000 0.949 448 S CB 0.034 63.270 63.200 0.059 0.000 0.774 448 S HN 0.270 nan 8.310 nan 0.000 0.510 449 S N 1.186 116.894 115.700 0.013 0.000 2.388 449 S HA 0.125 4.594 4.470 -0.002 0.000 0.223 449 S C 1.850 176.401 174.600 -0.080 0.000 1.034 449 S CA 0.580 58.781 58.200 0.001 0.000 0.963 449 S CB -0.246 62.980 63.200 0.043 0.000 0.827 449 S HN 0.415 nan 8.310 nan 0.000 0.481 450 M N 1.047 120.525 119.600 -0.204 0.000 2.296 450 M HA -0.051 4.428 4.480 -0.002 0.000 0.265 450 M C 2.259 178.251 176.300 -0.514 0.000 1.064 450 M CA 1.176 56.218 55.300 -0.429 0.000 1.109 450 M CB -0.253 31.877 32.600 -0.783 0.000 1.396 450 M HN 0.292 nan 8.290 nan 0.000 0.430 451 K N 0.555 120.733 120.400 -0.370 0.000 2.063 451 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 451 K C 1.741 178.349 176.600 0.013 0.000 1.048 451 K CA 1.192 57.429 56.287 -0.083 0.000 0.928 451 K CB 0.180 32.713 32.500 0.055 0.000 0.713 451 K HN 0.139 nan 8.250 nan 0.000 0.442 452 K N 0.218 120.615 120.400 -0.006 0.000 2.305 452 K HA 0.025 4.344 4.320 -0.002 0.000 0.199 452 K C 1.778 178.393 176.600 0.024 0.000 1.047 452 K CA 0.597 56.897 56.287 0.022 0.000 0.976 452 K CB 0.340 32.852 32.500 0.020 0.000 0.765 452 K HN 0.247 nan 8.250 nan 0.000 0.474 453 L N -0.997 120.232 121.223 0.010 0.000 2.638 453 L HA 0.102 4.441 4.340 -0.002 0.000 0.232 453 L C 1.877 178.783 176.870 0.060 0.000 1.099 453 L CA -0.080 54.772 54.840 0.020 0.000 0.883 453 L CB -0.172 41.889 42.059 0.004 0.000 1.136 453 L HN -0.051 nan 8.230 nan 0.000 0.492 454 Y N 1.804 122.062 120.300 -0.069 0.000 2.256 454 Y HA -0.311 4.238 4.550 -0.002 0.000 0.288 454 Y C 2.841 178.764 175.900 0.037 0.000 1.155 454 Y CA 1.393 59.487 58.100 -0.009 0.000 1.203 454 Y CB -0.221 38.266 38.460 0.044 0.000 0.980 454 Y HN 0.299 nan 8.280 nan 0.000 0.530 455 S N -0.791 114.903 115.700 -0.009 0.000 2.442 455 S HA -0.246 4.223 4.470 -0.002 0.000 0.236 455 S C 1.612 176.150 174.600 -0.102 0.000 1.007 455 S CA 1.395 59.555 58.200 -0.067 0.000 0.965 455 S CB -0.523 62.680 63.200 0.005 0.000 0.773 455 S HN 0.672 nan 8.310 nan 0.000 0.504 456 Q N 0.558 120.307 119.800 -0.086 0.000 2.451 456 Q HA 0.198 4.537 4.340 -0.002 0.000 0.206 456 Q C -0.293 175.646 176.000 -0.101 0.000 0.947 456 Q CA 0.156 55.914 55.803 -0.073 0.000 0.937 456 Q CB 0.107 28.820 28.738 -0.043 0.000 1.025 456 Q HN 0.411 nan 8.270 nan 0.000 0.511 457 V N 2.185 121.993 119.914 -0.178 0.000 2.387 457 V HA -0.000 4.119 4.120 -0.002 0.000 0.260 457 V C 1.128 177.144 176.094 -0.130 0.000 1.054 457 V CA 0.814 63.016 62.300 -0.163 0.000 0.967 457 V CB 0.589 32.270 31.823 -0.236 0.000 1.036 457 V HN 0.369 nan 8.190 nan 0.000 0.481 458 T N -0.371 114.143 114.554 -0.067 0.000 2.959 458 T HA 0.253 4.602 4.350 -0.002 0.000 0.254 458 T C 0.192 174.900 174.700 0.012 0.000 1.003 458 T CA 0.368 62.450 62.100 -0.031 0.000 0.950 458 T CB 0.357 69.204 68.868 -0.035 0.000 1.090 458 T HN 0.693 nan 8.240 nan 0.000 0.503 459 D N -0.869 119.518 120.400 -0.022 0.000 2.838 459 D HA 0.455 5.093 4.640 -0.002 0.000 0.334 459 D C 1.365 177.438 176.300 -0.379 0.000 1.315 459 D CA -0.238 53.728 54.000 -0.057 0.000 0.917 459 D CB 0.334 41.097 40.800 -0.061 0.000 1.435 459 D HN -0.043 nan 8.370 nan 0.000 0.517 460 G N -0.685 107.703 108.800 -0.687 0.000 2.442 460 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.219 460 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.219 460 G C 1.031 175.621 174.900 -0.517 0.000 1.141 460 G CA 1.398 45.837 45.100 -1.101 0.000 0.763 460 G HN 0.611 nan 8.290 nan 0.000 0.554 461 D N 0.397 120.624 120.400 -0.289 0.000 2.103 461 D HA -0.114 4.525 4.640 -0.002 0.000 0.199 461 D C 2.825 179.040 176.300 -0.142 0.000 0.978 461 D CA 1.586 55.480 54.000 -0.176 0.000 0.829 461 D CB -0.049 40.677 40.800 -0.123 0.000 0.981 461 D HN 0.346 nan 8.370 nan 0.000 0.464 462 S N -0.959 114.661 115.700 -0.133 0.000 2.423 462 S HA -0.032 4.437 4.470 -0.002 0.000 0.231 462 S C 2.192 176.747 174.600 -0.075 0.000 1.014 462 S CA 0.970 59.116 58.200 -0.091 0.000 0.965 462 S CB -0.670 62.483 63.200 -0.078 0.000 0.785 462 S HN 0.293 nan 8.310 nan 0.000 0.495 463 G N 1.576 110.306 108.800 -0.117 0.000 2.403 463 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.216 463 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.216 463 G C 1.328 176.224 174.900 -0.007 0.000 1.154 463 G CA 0.782 45.860 45.100 -0.036 0.000 0.784 463 G HN 0.481 nan 8.290 nan 0.000 0.538 464 L N 0.382 121.563 121.223 -0.070 0.000 2.156 464 L HA 0.229 4.568 4.340 -0.002 0.000 0.208 464 L C 2.574 179.433 176.870 -0.017 0.000 1.095 464 L CA 1.424 56.245 54.840 -0.032 0.000 0.770 464 L CB -0.349 41.671 42.059 -0.066 0.000 0.914 464 L HN 0.140 nan 8.230 nan 0.000 0.439 465 R N -0.877 119.603 120.500 -0.034 0.000 2.075 465 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 465 R C 1.988 178.285 176.300 -0.005 0.000 1.126 465 R CA 1.720 57.802 56.100 -0.029 0.000 0.963 465 R CB -0.251 30.021 30.300 -0.046 0.000 0.858 465 R HN 0.350 nan 8.270 nan 0.000 0.435 466 V N 1.183 121.103 119.914 0.010 0.000 2.515 466 V HA -0.159 3.960 4.120 -0.002 0.000 0.250 466 V C 2.477 178.600 176.094 0.048 0.000 1.058 466 V CA 1.643 63.961 62.300 0.030 0.000 1.064 466 V CB -0.467 31.387 31.823 0.052 0.000 0.675 466 V HN 0.454 nan 8.190 nan 0.000 0.461 467 A N -0.206 122.651 122.820 0.061 0.000 1.898 467 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 467 A C 2.355 179.982 177.584 0.073 0.000 1.181 467 A CA 1.837 53.919 52.037 0.075 0.000 0.620 467 A CB -0.527 18.525 19.000 0.086 0.000 0.819 467 A HN 0.331 nan 8.150 nan 0.000 0.442 468 V N -0.116 119.835 119.914 0.061 0.000 2.427 468 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 468 V C 2.447 178.603 176.094 0.103 0.000 1.051 468 V CA 2.193 64.540 62.300 0.078 0.000 1.048 468 V CB -0.619 31.235 31.823 0.051 0.000 0.666 468 V HN 0.741 nan 8.190 nan 0.000 0.456 469 E N 0.116 120.357 120.200 0.068 0.000 2.106 469 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 469 E C 2.244 178.920 176.600 0.127 0.000 0.984 469 E CA 1.107 57.555 56.400 0.081 0.000 0.806 469 E CB -0.178 29.535 29.700 0.021 0.000 0.750 469 E HN 0.579 nan 8.360 nan 0.000 0.458 470 A N 0.752 123.625 122.820 0.089 0.000 1.898 470 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 470 A C 2.122 179.769 177.584 0.104 0.000 1.181 470 A CA 0.905 52.990 52.037 0.080 0.000 0.620 470 A CB -0.541 18.488 19.000 0.048 0.000 0.819 470 A HN 0.287 nan 8.150 nan 0.000 0.442 471 L N -2.210 119.080 121.223 0.112 0.000 2.141 471 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 471 L C 2.543 179.474 176.870 0.101 0.000 1.094 471 L CA 1.500 56.401 54.840 0.102 0.000 0.763 471 L CB -0.476 41.644 42.059 0.102 0.000 0.908 471 L HN 0.618 nan 8.230 nan 0.000 0.437 472 Y N 0.757 121.073 120.300 0.027 0.000 2.200 472 Y HA -0.261 4.288 4.550 -0.002 0.000 0.290 472 Y C 2.314 178.211 175.900 -0.005 0.000 1.137 472 Y CA 1.644 59.753 58.100 0.015 0.000 1.163 472 Y CB -0.028 38.443 38.460 0.019 0.000 0.988 472 Y HN 0.172 nan 8.280 nan 0.000 0.518 473 D N -0.156 120.315 120.400 0.118 0.000 2.178 473 D HA -0.105 4.534 4.640 -0.002 0.000 0.202 473 D C 2.167 178.436 176.300 -0.052 0.000 0.974 473 D CA 1.173 55.195 54.000 0.037 0.000 0.841 473 D CB -0.230 40.634 40.800 0.108 0.000 0.953 473 D HN 0.487 nan 8.370 nan 0.000 0.478 474 A N 0.792 123.618 122.820 0.009 0.000 1.930 474 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 474 A C 2.242 179.772 177.584 -0.089 0.000 1.175 474 A CA 1.719 53.779 52.037 0.039 0.000 0.627 474 A CB -0.330 18.730 19.000 0.099 0.000 0.815 474 A HN 0.216 nan 8.150 nan 0.000 0.443 475 A N -0.507 122.222 122.820 -0.150 0.000 2.016 475 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 475 A C 1.749 179.164 177.584 -0.282 0.000 1.162 475 A CA 1.661 53.580 52.037 -0.197 0.000 0.662 475 A CB -0.450 18.424 19.000 -0.210 0.000 0.812 475 A HN 0.439 nan 8.150 nan 0.000 0.450 476 D N 0.552 120.734 120.400 -0.363 0.000 2.178 476 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 476 D C 0.494 176.588 176.300 -0.344 0.000 0.980 476 D CA 1.609 55.395 54.000 -0.356 0.000 0.842 476 D CB -0.048 40.554 40.800 -0.331 0.000 0.948 476 D HN 0.646 nan 8.370 nan 0.000 0.472 477 D N -1.880 118.219 120.400 -0.503 0.000 2.503 477 D HA 0.124 4.763 4.640 -0.002 0.000 0.218 477 D C -0.627 175.383 176.300 -0.484 0.000 1.183 477 D CA -0.377 53.258 54.000 -0.607 0.000 0.827 477 D CB 0.225 40.493 40.800 -0.887 0.000 1.034 477 D HN 0.009 nan 8.370 nan 0.000 0.510 478 D N 0.284 120.512 120.400 -0.286 0.000 2.469 478 D HA 0.165 4.804 4.640 -0.002 0.000 0.251 478 D C 1.138 177.406 176.300 -0.054 0.000 1.173 478 D CA -0.496 53.475 54.000 -0.047 0.000 0.882 478 D CB 1.552 42.423 40.800 0.118 0.000 1.129 478 D HN -0.099 nan 8.370 nan 0.000 0.549 479 S N 2.490 118.165 115.700 -0.042 0.000 2.469 479 S HA -0.163 4.306 4.470 -0.002 0.000 0.238 479 S C 1.823 176.408 174.600 -0.025 0.000 0.998 479 S CA 0.728 58.903 58.200 -0.041 0.000 0.957 479 S CB -0.131 63.049 63.200 -0.032 0.000 0.764 479 S HN 0.450 nan 8.310 nan 0.000 0.514 480 A N 0.690 123.507 122.820 -0.005 0.000 2.208 480 A HA 0.298 4.617 4.320 -0.002 0.000 0.209 480 A C 1.029 178.613 177.584 0.000 0.000 1.161 480 A CA 0.443 52.482 52.037 0.002 0.000 0.782 480 A CB -0.294 18.716 19.000 0.017 0.000 0.816 480 A HN 0.462 nan 8.150 nan 0.000 0.477 481 T N 0.416 114.965 114.554 -0.008 0.000 2.794 481 T HA 0.527 4.876 4.350 -0.002 0.000 0.280 481 T C 0.265 174.943 174.700 -0.038 0.000 0.987 481 T CA 0.013 62.107 62.100 -0.010 0.000 0.993 481 T CB 1.549 70.419 68.868 0.004 0.000 0.939 481 T HN 0.308 nan 8.240 nan 0.000 0.449 482 G N 1.528 110.309 108.800 -0.031 0.000 2.338 482 G HA2 0.561 4.520 3.960 -0.002 0.000 0.298 482 G HA3 0.561 4.520 3.960 -0.002 0.000 0.298 482 G C 0.422 175.290 174.900 -0.053 0.000 1.140 482 G CA -0.620 44.451 45.100 -0.048 0.000 0.860 482 G HN 0.865 nan 8.290 nan 0.000 0.470 483 G N 1.406 110.156 108.800 -0.083 0.000 2.588 483 G HA2 0.545 4.504 3.960 -0.002 0.000 0.281 483 G HA3 0.545 4.504 3.960 -0.002 0.000 0.281 483 G C -2.480 172.400 174.900 -0.034 0.000 1.236 483 G CA -1.065 43.991 45.100 -0.074 0.000 0.969 483 G HN 0.507 nan 8.290 nan 0.000 0.504 484 P HA 0.145 nan 4.420 nan 0.000 0.271 484 P C -0.862 176.334 177.300 -0.174 0.000 1.226 484 P CA -0.053 63.016 63.100 -0.052 0.000 0.765 484 P CB 0.872 32.704 31.700 0.220 0.000 0.835 485 D N 3.458 123.642 120.400 -0.360 0.000 2.411 485 D HA 0.080 4.719 4.640 -0.002 0.000 0.225 485 D C 0.707 176.802 176.300 -0.342 0.000 1.156 485 D CA -0.209 53.628 54.000 -0.271 0.000 0.874 485 D CB 0.539 41.205 40.800 -0.223 0.000 1.034 485 D HN 0.037 nan 8.370 nan 0.000 0.502 486 L N 3.991 125.120 121.223 -0.156 0.000 2.291 486 L HA -0.059 4.280 4.340 -0.002 0.000 0.214 486 L C 2.277 179.130 176.870 -0.028 0.000 1.120 486 L CA 0.705 55.519 54.840 -0.043 0.000 0.799 486 L CB -0.279 41.811 42.059 0.053 0.000 0.925 486 L HN 0.343 nan 8.230 nan 0.000 0.446 487 V N -0.742 119.143 119.914 -0.049 0.000 2.323 487 V HA -0.200 3.919 4.120 -0.002 0.000 0.244 487 V C 2.410 178.481 176.094 -0.039 0.000 1.041 487 V CA 1.558 63.839 62.300 -0.031 0.000 1.025 487 V CB -0.412 31.392 31.823 -0.031 0.000 0.656 487 V HN 0.385 nan 8.190 nan 0.000 0.451 488 R N -0.265 120.189 120.500 -0.076 0.000 2.280 488 R HA 0.246 4.585 4.340 -0.002 0.000 0.195 488 R C 1.469 177.722 176.300 -0.078 0.000 0.935 488 R CA 0.652 56.710 56.100 -0.069 0.000 1.033 488 R CB 0.257 30.510 30.300 -0.078 0.000 0.964 488 R HN 0.579 nan 8.270 nan 0.000 0.489 489 G N 2.001 110.718 108.800 -0.138 0.000 2.225 489 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.264 489 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.264 489 G C -0.060 174.703 174.900 -0.228 0.000 1.060 489 G CA -0.109 44.937 45.100 -0.091 0.000 0.833 489 G HN 0.223 nan 8.290 nan 0.000 0.498 490 I N -0.227 120.036 120.570 -0.511 0.000 2.354 490 I HA 0.685 4.854 4.170 -0.002 0.000 0.292 490 I C -0.021 175.679 176.117 -0.695 0.000 0.989 490 I CA -0.898 60.178 61.300 -0.373 0.000 1.188 490 I CB 0.995 38.877 38.000 -0.198 0.000 1.342 490 I HN -0.017 nan 8.210 nan 0.000 0.457 491 F N 5.568 125.524 119.950 0.011 0.000 2.611 491 F HA 0.572 5.099 4.527 -0.000 0.000 0.324 491 F C -2.280 173.527 175.800 0.011 0.000 1.061 491 F CA -2.543 55.467 58.000 0.016 0.000 0.954 491 F CB 1.010 40.018 39.000 0.013 0.000 1.301 491 F HN 0.190 nan 8.300 nan 0.000 0.482 492 P HA 0.104 nan 4.420 nan 0.000 0.267 492 P C -0.540 176.818 177.300 0.096 0.000 1.200 492 P CA -0.070 63.100 63.100 0.118 0.000 0.772 492 P CB 0.401 32.172 31.700 0.117 0.000 0.855 493 T N -0.472 114.109 114.554 0.045 0.000 2.922 493 T HA 0.772 5.121 4.350 -0.002 0.000 0.285 493 T C -0.434 174.275 174.700 0.015 0.000 1.005 493 T CA -0.733 61.376 62.100 0.015 0.000 1.061 493 T CB 1.289 70.132 68.868 -0.042 0.000 1.007 493 T HN 0.431 nan 8.240 nan 0.000 0.502 494 A N 1.450 124.277 122.820 0.010 0.000 2.549 494 A HA 0.732 5.051 4.320 -0.002 0.000 0.297 494 A C -1.111 176.487 177.584 0.023 0.000 1.061 494 A CA -0.816 51.235 52.037 0.024 0.000 0.690 494 A CB 1.830 20.850 19.000 0.034 0.000 1.287 494 A HN 0.877 nan 8.150 nan 0.000 0.402 495 V N 1.835 121.776 119.914 0.046 0.000 2.735 495 V HA 0.616 4.735 4.120 -0.002 0.000 0.310 495 V C -0.720 175.427 176.094 0.089 0.000 1.061 495 V CA -0.411 61.923 62.300 0.057 0.000 0.913 495 V CB 1.862 33.725 31.823 0.067 0.000 1.005 495 V HN 0.809 nan 8.190 nan 0.000 0.428 496 I N 4.869 125.491 120.570 0.087 0.000 2.466 496 I HA 0.605 4.774 4.170 -0.002 0.000 0.289 496 I C -1.220 174.966 176.117 0.115 0.000 1.026 496 I CA -0.466 60.913 61.300 0.132 0.000 1.078 496 I CB 1.414 39.474 38.000 0.099 0.000 1.249 496 I HN 0.540 nan 8.210 nan 0.000 0.429 497 I N 6.847 127.505 120.570 0.147 0.000 2.466 497 I HA 0.482 4.651 4.170 -0.002 0.000 0.289 497 I C -1.158 174.951 176.117 -0.013 0.000 1.026 497 I CA -0.512 60.836 61.300 0.080 0.000 1.078 497 I CB 1.659 39.749 38.000 0.149 0.000 1.249 497 I HN 0.512 nan 8.210 nan 0.000 0.429 498 D N 4.667 124.952 120.400 -0.192 0.000 2.904 498 D HA 0.459 5.098 4.640 -0.002 0.000 0.290 498 D C 0.852 176.625 176.300 -0.879 0.000 1.180 498 D CA -0.473 53.189 54.000 -0.563 0.000 1.065 498 D CB 0.676 41.360 40.800 -0.193 0.000 1.386 498 D HN 0.353 nan 8.370 nan 0.000 0.599 499 A N -0.617 121.723 122.820 -0.799 0.000 2.019 499 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 499 A C 1.213 178.805 177.584 0.012 0.000 1.164 499 A CA 1.569 53.389 52.037 -0.361 0.000 0.644 499 A CB -0.751 18.183 19.000 -0.111 0.000 0.805 499 A HN 0.518 nan 8.150 nan 0.000 0.449 500 D N -0.725 119.646 120.400 -0.049 0.000 2.340 500 D HA 0.338 4.977 4.640 -0.002 0.000 0.220 500 D C 1.081 177.322 176.300 -0.098 0.000 1.039 500 D CA 1.199 55.188 54.000 -0.019 0.000 0.866 500 D CB 0.173 40.953 40.800 -0.033 0.000 0.913 500 D HN 0.599 nan 8.370 nan 0.000 0.523 501 G N 0.525 109.217 108.800 -0.179 0.000 2.525 501 G HA2 0.103 4.062 3.960 -0.002 0.000 0.685 501 G HA3 0.103 4.062 3.960 -0.002 0.000 0.685 501 G C -0.748 174.010 174.900 -0.237 0.000 1.290 501 G CA -0.501 44.313 45.100 -0.477 0.000 0.915 501 G HN 0.327 nan 8.290 nan 0.000 0.548 502 A N -0.590 122.096 122.820 -0.223 0.000 2.320 502 A HA 0.856 5.175 4.320 -0.002 0.000 0.287 502 A C 0.615 178.170 177.584 -0.049 0.000 1.181 502 A CA 0.399 52.394 52.037 -0.070 0.000 0.831 502 A CB 0.479 19.468 19.000 -0.018 0.000 1.102 502 A HN 2.351 nan 8.150 nan 0.000 0.513 503 V N 0.079 119.985 119.914 -0.014 0.000 2.876 503 V HA 0.539 4.658 4.120 -0.002 0.000 0.312 503 V C -0.714 175.385 176.094 0.009 0.000 1.085 503 V CA -1.192 61.103 62.300 -0.008 0.000 0.945 503 V CB 1.960 33.773 31.823 -0.016 0.000 1.017 503 V HN 0.741 nan 8.190 nan 0.000 0.428 504 D N 1.851 122.255 120.400 0.007 0.000 2.350 504 D HA 0.373 5.012 4.640 -0.002 0.000 0.249 504 D C -0.197 176.104 176.300 0.001 0.000 1.119 504 D CA 0.097 54.101 54.000 0.006 0.000 0.886 504 D CB 2.248 43.050 40.800 0.004 0.000 1.195 504 D HN 0.493 nan 8.370 nan 0.000 0.437 505 V N 4.493 124.408 119.914 0.002 0.000 2.530 505 V HA 0.134 4.253 4.120 -0.002 0.000 0.282 505 V C -1.823 174.264 176.094 -0.011 0.000 1.048 505 V CA -1.271 61.025 62.300 -0.007 0.000 0.997 505 V CB 0.912 32.732 31.823 -0.006 0.000 0.987 505 V HN 0.410 nan 8.190 nan 0.000 0.477 506 P HA 0.075 nan 4.420 nan 0.000 0.269 506 P C 0.896 178.180 177.300 -0.027 0.000 1.209 506 P CA -0.074 63.014 63.100 -0.019 0.000 0.776 506 P CB 0.658 32.343 31.700 -0.027 0.000 0.876 507 E N 1.516 121.708 120.200 -0.013 0.000 2.118 507 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 507 E C 1.587 178.132 176.600 -0.092 0.000 0.992 507 E CA 1.744 58.139 56.400 -0.009 0.000 0.804 507 E CB -0.044 29.683 29.700 0.045 0.000 0.741 507 E HN 0.549 nan 8.360 nan 0.000 0.458 508 S N 0.383 116.031 115.700 -0.087 0.000 2.382 508 S HA -0.211 4.258 4.470 -0.002 0.000 0.228 508 S C 1.993 176.494 174.600 -0.166 0.000 1.027 508 S CA 1.177 59.301 58.200 -0.127 0.000 0.991 508 S CB -0.298 62.855 63.200 -0.077 0.000 0.823 508 S HN 0.115 nan 8.310 nan 0.000 0.469 509 R N 1.590 122.014 120.500 -0.125 0.000 2.066 509 R HA 0.203 4.542 4.340 -0.002 0.000 0.232 509 R C 2.131 178.339 176.300 -0.153 0.000 1.131 509 R CA 1.660 57.689 56.100 -0.119 0.000 0.955 509 R CB -1.002 29.249 30.300 -0.082 0.000 0.851 509 R HN 0.573 nan 8.270 nan 0.000 0.432 510 I N 0.467 120.945 120.570 -0.154 0.000 2.286 510 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 510 I C 2.319 178.220 176.117 -0.359 0.000 1.115 510 I CA 1.360 62.566 61.300 -0.156 0.000 1.392 510 I CB -0.418 37.548 38.000 -0.057 0.000 1.065 510 I HN 0.292 nan 8.210 nan 0.000 0.418 511 A N 0.520 122.954 122.820 -0.644 0.000 1.902 511 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 511 A C 2.229 179.477 177.584 -0.560 0.000 1.181 511 A CA 1.730 53.068 52.037 -1.165 0.000 0.623 511 A CB -0.564 17.768 19.000 -1.112 0.000 0.818 511 A HN 0.446 nan 8.150 nan 0.000 0.443 512 E N -0.241 119.765 120.200 -0.323 0.000 2.106 512 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 512 E C 1.950 178.459 176.600 -0.151 0.000 0.984 512 E CA 1.089 57.375 56.400 -0.189 0.000 0.806 512 E CB -0.254 29.363 29.700 -0.138 0.000 0.750 512 E HN 0.622 nan 8.360 nan 0.000 0.458 513 L N 0.414 121.545 121.223 -0.153 0.000 2.072 513 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 513 L C 2.573 179.385 176.870 -0.097 0.000 1.079 513 L CA 0.905 55.679 54.840 -0.110 0.000 0.752 513 L CB -0.403 41.602 42.059 -0.090 0.000 0.906 513 L HN 0.140 nan 8.230 nan 0.000 0.436 514 A N 0.071 122.835 122.820 -0.094 0.000 1.933 514 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 514 A C 2.375 179.948 177.584 -0.018 0.000 1.175 514 A CA 1.388 53.424 52.037 -0.001 0.000 0.628 514 A CB -0.438 18.669 19.000 0.179 0.000 0.814 514 A HN 0.300 nan 8.150 nan 0.000 0.444 515 R N -0.652 119.821 120.500 -0.045 0.000 2.092 515 R HA -0.040 4.299 4.340 -0.002 0.000 0.231 515 R C 2.432 178.697 176.300 -0.059 0.000 1.119 515 R CA 1.131 57.217 56.100 -0.024 0.000 0.970 515 R CB -0.368 29.912 30.300 -0.034 0.000 0.864 515 R HN 0.516 nan 8.270 nan 0.000 0.440 516 A N 0.906 123.678 122.820 -0.081 0.000 1.929 516 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 516 A C 2.082 179.598 177.584 -0.114 0.000 1.176 516 A CA 1.028 53.015 52.037 -0.084 0.000 0.628 516 A CB -0.333 18.620 19.000 -0.079 0.000 0.816 516 A HN 0.154 nan 8.150 nan 0.000 0.444 517 I N -0.360 120.114 120.570 -0.159 0.000 2.179 517 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 517 I C 2.278 178.193 176.117 -0.336 0.000 1.088 517 I CA 1.301 62.445 61.300 -0.259 0.000 1.357 517 I CB -0.269 37.527 38.000 -0.340 0.000 1.051 517 I HN 0.287 nan 8.210 nan 0.000 0.409 518 I N 0.417 120.806 120.570 -0.303 0.000 2.179 518 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 518 I C 2.407 178.466 176.117 -0.097 0.000 1.088 518 I CA 1.585 62.763 61.300 -0.204 0.000 1.357 518 I CB -0.322 37.649 38.000 -0.048 0.000 1.051 518 I HN 0.227 nan 8.210 nan 0.000 0.409 519 E N -0.273 119.882 120.200 -0.075 0.000 2.150 519 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 519 E C 2.229 178.799 176.600 -0.049 0.000 0.985 519 E CA 1.279 57.652 56.400 -0.045 0.000 0.814 519 E CB -0.069 29.609 29.700 -0.037 0.000 0.752 519 E HN 0.315 nan 8.360 nan 0.000 0.466 520 S N 0.145 115.801 115.700 -0.074 0.000 2.406 520 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 520 S C 1.804 176.371 174.600 -0.055 0.000 1.020 520 S CA 0.644 58.804 58.200 -0.065 0.000 0.965 520 S CB 0.097 63.248 63.200 -0.082 0.000 0.798 520 S HN 0.098 nan 8.310 nan 0.000 0.488 521 R N 1.166 121.625 120.500 -0.069 0.000 2.210 521 R HA 0.309 4.648 4.340 -0.002 0.000 0.203 521 R C 1.103 177.403 176.300 0.000 0.000 1.010 521 R CA 0.142 56.225 56.100 -0.028 0.000 1.008 521 R CB -0.815 29.475 30.300 -0.018 0.000 0.923 521 R HN 0.304 nan 8.270 nan 0.000 0.469 522 S N 0.000 115.696 115.700 -0.007 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517