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_z 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 0.000 174.730 174.700 0.050 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 0.064 0.000 0.612 303 I N 2.205 122.808 120.570 0.055 0.000 2.530 303 I HA 0.769 4.939 4.170 0.000 0.000 0.297 303 I C -0.319 175.841 176.117 0.072 0.000 1.011 303 I CA -1.045 60.292 61.300 0.062 0.000 1.107 303 I CB 1.785 39.824 38.000 0.064 0.000 1.285 303 I HN 0.427 nan 8.210 nan 0.000 0.436 304 V N 3.840 123.801 119.914 0.079 0.000 2.876 304 V HA 0.904 5.024 4.120 0.000 0.000 0.312 304 V C -0.555 175.600 176.094 0.101 0.000 1.085 304 V CA -0.463 61.890 62.300 0.088 0.000 0.945 304 V CB 2.243 34.114 31.823 0.080 0.000 1.017 304 V HN 0.962 nan 8.190 nan 0.000 0.428 305 A N 5.115 128.003 122.820 0.114 0.000 2.488 305 A HA 0.937 5.257 4.320 0.000 0.000 0.298 305 A C -1.605 176.065 177.584 0.143 0.000 1.044 305 A CA -0.465 51.649 52.037 0.129 0.000 0.693 305 A CB 1.668 20.743 19.000 0.125 0.000 1.272 305 A HN 1.397 nan 8.150 nan 0.000 0.402 306 L N -1.020 120.306 121.223 0.171 0.000 2.434 306 L HA 0.763 5.103 4.340 0.000 0.000 0.260 306 L C -0.692 176.322 176.870 0.241 0.000 0.983 306 L CA -0.817 54.144 54.840 0.201 0.000 0.820 306 L CB 1.569 43.770 42.059 0.236 0.000 1.361 306 L HN 0.491 nan 8.230 nan 0.000 0.410 307 K N 1.951 122.488 120.400 0.229 0.000 2.234 307 K HA 0.523 4.843 4.320 0.000 0.000 0.282 307 K C -1.218 175.562 176.600 0.299 0.000 1.039 307 K CA -0.363 56.027 56.287 0.173 0.000 0.928 307 K CB 0.846 33.413 32.500 0.112 0.000 1.039 307 K HN 0.710 nan 8.250 nan 0.000 0.470 308 Y N 0.070 120.474 120.300 0.174 0.000 2.659 308 Y HA 0.571 5.121 4.550 0.000 0.000 0.333 308 Y C -2.810 173.146 175.900 0.094 0.000 1.064 308 Y CA -3.804 54.369 58.100 0.122 0.000 1.141 308 Y CB 0.031 38.547 38.460 0.094 0.000 1.316 308 Y HN 0.374 nan 8.280 nan 0.000 0.509 309 P HA 0.235 nan 4.420 nan 0.000 0.269 309 P C 0.547 177.917 177.300 0.117 0.000 1.252 309 P CA 1.553 64.724 63.100 0.118 0.000 0.780 309 P CB 0.552 32.332 31.700 0.133 0.000 0.829 310 G N 2.102 110.887 108.800 -0.025 0.000 2.179 310 G HA2 0.027 3.987 3.960 0.000 0.000 0.220 310 G HA3 0.027 3.987 3.960 0.000 0.000 0.220 310 G C 0.285 175.160 174.900 -0.042 0.000 0.990 310 G CA -0.301 44.837 45.100 0.063 0.000 0.646 310 G HN 0.923 nan 8.290 nan 0.000 0.517 311 G N -1.886 106.521 108.800 -0.654 0.000 2.561 311 G HA2 0.822 4.782 3.960 0.000 0.000 0.310 311 G HA3 0.822 4.782 3.960 0.000 0.000 0.310 311 G C -0.943 173.564 174.900 -0.655 0.000 1.292 311 G CA 0.612 45.340 45.100 -0.621 0.000 0.811 311 G HN 1.658 nan 8.290 nan 0.000 0.482 312 V N -2.610 117.193 119.914 -0.185 0.000 3.007 312 V HA 0.899 5.019 4.120 0.000 0.000 0.311 312 V C -0.669 175.581 176.094 0.261 0.000 1.120 312 V CA -1.073 61.257 62.300 0.050 0.000 0.980 312 V CB 1.180 33.061 31.823 0.096 0.000 1.033 312 V HN 1.465 nan 8.190 nan 0.000 0.429 313 V N 4.161 124.254 119.914 0.298 0.000 2.823 313 V HA 0.857 4.977 4.120 0.000 0.000 0.312 313 V C -0.664 175.535 176.094 0.176 0.000 1.072 313 V CA -0.610 61.837 62.300 0.245 0.000 0.937 313 V CB 1.885 33.847 31.823 0.232 0.000 1.013 313 V HN 1.229 nan 8.190 nan 0.000 0.430 314 M N 6.188 125.871 119.600 0.138 0.000 2.386 314 M HA 0.891 5.371 4.480 0.000 0.000 0.293 314 M C -1.308 175.047 176.300 0.090 0.000 1.120 314 M CA -0.304 55.067 55.300 0.118 0.000 0.909 314 M CB 1.958 34.632 32.600 0.123 0.000 1.661 314 M HN 1.039 nan 8.290 nan 0.000 0.452 315 A N 2.665 125.534 122.820 0.082 0.000 2.587 315 A HA 0.988 5.308 4.320 0.000 0.000 0.293 315 A C -0.994 176.626 177.584 0.060 0.000 1.087 315 A CA -0.302 51.774 52.037 0.065 0.000 0.692 315 A CB 1.971 21.013 19.000 0.070 0.000 1.291 315 A HN 1.118 nan 8.150 nan 0.000 0.407 316 G N 0.952 109.780 108.800 0.046 0.000 2.759 316 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 316 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 316 G C -1.073 173.848 174.900 0.035 0.000 1.434 316 G CA -0.131 44.994 45.100 0.042 0.000 0.980 316 G HN 0.977 nan 8.290 nan 0.000 0.531 317 D N 0.341 120.762 120.400 0.035 0.000 2.372 317 D HA 0.170 4.811 4.640 0.000 0.000 0.243 317 D C 0.314 176.624 176.300 0.017 0.000 1.297 317 D CA -0.405 53.611 54.000 0.026 0.000 0.958 317 D CB 1.251 42.062 40.800 0.017 0.000 1.114 317 D HN 0.263 nan 8.370 nan 0.000 0.496 318 R N -0.970 119.534 120.500 0.007 0.000 2.476 318 R HA 0.142 4.482 4.340 0.000 0.000 0.276 318 R C 0.599 176.899 176.300 0.000 0.000 0.941 318 R CA -0.482 55.620 56.100 0.005 0.000 1.088 318 R CB -0.098 30.203 30.300 0.002 0.000 1.216 318 R HN 0.440 nan 8.270 nan 0.000 0.533 319 R N 1.734 122.231 120.500 -0.005 0.000 2.560 319 R HA 0.234 4.574 4.340 0.000 0.000 0.270 319 R C -0.483 175.819 176.300 0.003 0.000 1.074 319 R CA 0.148 56.244 56.100 -0.008 0.000 1.140 319 R CB 0.786 31.076 30.300 -0.017 0.000 1.073 319 R HN 0.076 nan 8.270 nan 0.000 0.527 320 S N 0.666 116.367 115.700 0.002 0.000 2.546 320 S HA 0.489 4.959 4.470 0.000 0.000 0.272 320 S C -1.027 173.575 174.600 0.002 0.000 1.140 320 S CA -0.711 57.493 58.200 0.006 0.000 0.920 320 S CB 1.597 64.805 63.200 0.013 0.000 1.083 320 S HN 0.735 nan 8.310 nan 0.000 0.476 321 T N -0.102 114.453 114.554 0.002 0.000 2.912 321 T HA 0.661 5.011 4.350 0.000 0.000 0.288 321 T C -0.639 174.061 174.700 0.001 0.000 1.030 321 T CA -0.694 61.406 62.100 -0.001 0.000 1.020 321 T CB 1.737 70.603 68.868 -0.003 0.000 1.056 321 T HN 0.717 nan 8.240 nan 0.000 0.480 322 Q N 0.853 120.653 119.800 -0.000 0.000 2.571 322 Q HA 0.506 4.846 4.340 0.000 0.000 0.243 322 Q C 0.859 176.858 176.000 -0.001 0.000 1.055 322 Q CA 0.560 56.363 55.803 0.000 0.000 0.815 322 Q CB -0.184 28.554 28.738 0.000 0.000 1.151 322 Q HN 1.293 nan 8.270 nan 0.000 0.519 323 G N 2.890 111.689 108.800 -0.001 0.000 2.559 323 G HA2 -0.378 3.582 3.960 0.000 0.000 0.282 323 G HA3 -0.378 3.582 3.960 0.000 0.000 0.282 323 G C 0.608 175.506 174.900 -0.002 0.000 1.177 323 G CA 0.296 45.396 45.100 -0.001 0.000 0.960 323 G HN 0.550 nan 8.290 nan 0.000 0.540 324 N N 0.560 119.257 118.700 -0.004 0.000 2.409 324 N HA 0.215 4.955 4.740 0.000 0.000 0.174 324 N C 1.267 176.772 175.510 -0.008 0.000 1.037 324 N CA 0.437 53.483 53.050 -0.006 0.000 0.898 324 N CB -0.054 38.429 38.487 -0.006 0.000 1.010 324 N HN 0.551 nan 8.380 nan 0.000 0.445 325 M N 0.950 120.546 119.600 -0.006 0.000 2.228 325 M HA 0.155 4.635 4.480 0.000 0.000 0.351 325 M C 0.029 176.324 176.300 -0.007 0.000 1.233 325 M CA 0.210 55.506 55.300 -0.007 0.000 1.129 325 M CB 1.139 33.736 32.600 -0.005 0.000 1.604 325 M HN -0.119 nan 8.290 nan 0.000 0.457 326 I N 2.534 123.099 120.570 -0.010 0.000 2.379 326 I HA 0.019 4.189 4.170 0.000 0.000 0.290 326 I C 0.937 177.051 176.117 -0.006 0.000 1.063 326 I CA 0.056 61.350 61.300 -0.010 0.000 1.351 326 I CB 0.806 38.797 38.000 -0.015 0.000 1.410 326 I HN 0.838 nan 8.210 nan 0.000 0.505 327 S N 3.501 119.199 115.700 -0.003 0.000 2.524 327 S HA 0.334 4.804 4.470 0.000 0.000 0.215 327 S C 0.593 175.195 174.600 0.003 0.000 0.986 327 S CA -0.124 58.076 58.200 0.001 0.000 0.911 327 S CB 0.612 63.813 63.200 0.003 0.000 0.805 327 S HN 0.718 nan 8.310 nan 0.000 0.501 328 G N 0.453 109.254 108.800 0.002 0.000 2.759 328 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 328 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 328 G C -0.278 174.621 174.900 -0.002 0.000 1.434 328 G CA -0.960 44.142 45.100 0.004 0.000 0.980 328 G HN 0.103 nan 8.290 nan 0.000 0.531 329 R N 0.393 120.891 120.500 -0.003 0.000 2.446 329 R HA 0.159 4.499 4.340 0.000 0.000 0.254 329 R C 0.215 176.511 176.300 -0.007 0.000 0.918 329 R CA 0.288 56.380 56.100 -0.013 0.000 1.069 329 R CB 1.046 31.333 30.300 -0.022 0.000 1.194 329 R HN 0.633 nan 8.270 nan 0.000 0.534 330 D N 0.375 120.780 120.400 0.008 0.000 2.433 330 D HA 0.037 4.677 4.640 0.000 0.000 0.211 330 D C 0.361 176.677 176.300 0.026 0.000 1.114 330 D CA -0.137 53.874 54.000 0.018 0.000 0.837 330 D CB 0.376 41.190 40.800 0.023 0.000 0.984 330 D HN -0.197 nan 8.370 nan 0.000 0.505 331 V N 2.186 122.115 119.914 0.026 0.000 2.458 331 V HA -0.006 4.114 4.120 0.000 0.000 0.287 331 V C 0.870 176.981 176.094 0.029 0.000 1.009 331 V CA 0.163 62.487 62.300 0.039 0.000 1.091 331 V CB 0.037 31.882 31.823 0.037 0.000 0.960 331 V HN 0.033 nan 8.190 nan 0.000 0.476 332 R N 4.777 125.298 120.500 0.036 0.000 2.234 332 R HA 0.308 4.648 4.340 0.000 0.000 0.324 332 R C 0.449 176.730 176.300 -0.030 0.000 1.054 332 R CA -0.342 55.715 56.100 -0.072 0.000 0.912 332 R CB 1.151 31.324 30.300 -0.211 0.000 1.030 332 R HN 0.632 nan 8.270 nan 0.000 0.455 333 K N 0.938 121.300 120.400 -0.063 0.000 2.391 333 K HA 0.158 4.478 4.320 0.000 0.000 0.197 333 K C -0.015 176.608 176.600 0.038 0.000 1.087 333 K CA 0.214 56.528 56.287 0.046 0.000 1.012 333 K CB 1.133 33.661 32.500 0.047 0.000 0.925 333 K HN 0.205 nan 8.250 nan 0.000 0.547 334 V N 1.945 121.780 119.914 -0.132 0.000 2.417 334 V HA 0.347 4.467 4.120 0.000 0.000 0.291 334 V C -1.083 174.858 176.094 -0.255 0.000 1.024 334 V CA -0.698 61.561 62.300 -0.068 0.000 0.861 334 V CB 0.701 32.509 31.823 -0.026 0.000 0.985 334 V HN 0.049 nan 8.190 nan 0.000 0.436 335 Y N 3.438 123.798 120.300 0.100 0.000 2.576 335 Y HA 0.600 5.150 4.550 0.000 0.000 0.346 335 Y C 0.080 176.043 175.900 0.104 0.000 1.018 335 Y CA -0.938 57.218 58.100 0.093 0.000 1.050 335 Y CB 2.104 40.620 38.460 0.094 0.000 1.280 335 Y HN 0.423 nan 8.280 nan 0.000 0.474 336 I N 2.145 122.869 120.570 0.257 0.000 2.291 336 I HA 0.087 4.257 4.170 0.000 0.000 0.292 336 I C 1.016 177.236 176.117 0.171 0.000 1.064 336 I CA -0.107 61.301 61.300 0.180 0.000 1.269 336 I CB 1.224 39.294 38.000 0.116 0.000 1.418 336 I HN 0.871 nan 8.210 nan 0.000 0.485 337 T N 1.317 115.984 114.554 0.189 0.000 2.777 337 T HA -0.090 4.260 4.350 0.000 0.000 0.266 337 T C 0.452 175.185 174.700 0.055 0.000 1.040 337 T CA 1.087 63.276 62.100 0.148 0.000 1.141 337 T CB -0.116 68.917 68.868 0.274 0.000 0.868 337 T HN 0.725 nan 8.240 nan 0.000 0.444 338 D N -0.547 119.902 120.400 0.082 0.000 2.825 338 D HA 0.224 4.864 4.640 0.000 0.000 0.327 338 D C -0.157 176.194 176.300 0.086 0.000 1.277 338 D CA -0.641 53.398 54.000 0.064 0.000 0.950 338 D CB 0.389 41.219 40.800 0.050 0.000 1.438 338 D HN -0.182 nan 8.370 nan 0.000 0.526 339 D N -1.030 119.427 120.400 0.095 0.000 2.123 339 D HA -0.115 4.525 4.640 0.000 0.000 0.196 339 D C 0.750 176.985 176.300 -0.108 0.000 0.992 339 D CA 1.541 55.548 54.000 0.011 0.000 0.833 339 D CB -0.186 40.662 40.800 0.080 0.000 0.954 339 D HN 0.385 nan 8.370 nan 0.000 0.455 340 Y N -0.441 119.923 120.300 0.107 0.000 2.507 340 Y HA 0.211 4.761 4.550 0.000 0.000 0.254 340 Y C 0.599 176.620 175.900 0.202 0.000 1.171 340 Y CA -0.189 58.002 58.100 0.152 0.000 1.238 340 Y CB 0.447 39.022 38.460 0.192 0.000 1.148 340 Y HN -0.151 nan 8.280 nan 0.000 0.525 341 T N -1.937 112.786 114.554 0.282 0.000 2.896 341 T HA 0.914 5.264 4.350 0.000 0.000 0.297 341 T C -0.789 174.054 174.700 0.238 0.000 1.108 341 T CA -0.802 61.476 62.100 0.296 0.000 1.004 341 T CB 2.269 71.346 68.868 0.347 0.000 1.159 341 T HN 0.036 nan 8.240 nan 0.000 0.499 342 A N 1.275 124.245 122.820 0.250 0.000 2.574 342 A HA 0.890 5.210 4.320 0.000 0.000 0.297 342 A C -0.165 177.562 177.584 0.239 0.000 1.062 342 A CA -0.641 51.532 52.037 0.227 0.000 0.686 342 A CB 1.559 20.663 19.000 0.175 0.000 1.285 342 A HN 1.632 nan 8.150 nan 0.000 0.403 343 T N -0.801 113.904 114.554 0.251 0.000 2.863 343 T HA 0.776 5.126 4.350 0.000 0.000 0.285 343 T C 0.008 174.840 174.700 0.220 0.000 1.009 343 T CA -0.032 62.210 62.100 0.237 0.000 0.989 343 T CB 1.690 70.724 68.868 0.277 0.000 1.004 343 T HN 1.731 nan 8.240 nan 0.000 0.455 344 G N 2.052 110.952 108.800 0.167 0.000 2.513 344 G HA2 0.656 4.616 3.960 0.000 0.000 0.317 344 G HA3 0.656 4.616 3.960 0.000 0.000 0.317 344 G C -1.297 173.653 174.900 0.083 0.000 1.277 344 G CA -0.842 44.336 45.100 0.129 0.000 0.955 344 G HN 0.741 nan 8.290 nan 0.000 0.484 345 I N 1.234 121.843 120.570 0.064 0.000 2.465 345 I HA 0.454 4.624 4.170 0.000 0.000 0.291 345 I C 0.704 176.826 176.117 0.008 0.000 1.014 345 I CA -0.813 60.477 61.300 -0.016 0.000 1.093 345 I CB 2.320 40.270 38.000 -0.083 0.000 1.267 345 I HN 0.567 nan 8.210 nan 0.000 0.431 346 A N 4.911 127.727 122.820 -0.006 0.000 3.077 346 A HA 0.702 5.022 4.320 0.000 0.000 0.255 346 A C 0.602 178.185 177.584 -0.001 0.000 1.728 346 A CA 0.332 52.373 52.037 0.008 0.000 1.383 346 A CB -1.266 17.741 19.000 0.011 0.000 1.097 346 A HN 0.868 nan 8.150 nan 0.000 0.634 347 G N -0.673 108.130 108.800 0.004 0.000 3.135 347 G HA2 0.569 4.529 3.960 0.000 0.000 0.278 347 G HA3 0.569 4.529 3.960 0.000 0.000 0.278 347 G C 0.130 175.041 174.900 0.019 0.000 1.302 347 G CA 0.225 45.325 45.100 -0.000 0.000 0.880 347 G HN 0.666 nan 8.290 nan 0.000 0.574 348 T N -1.858 112.706 114.554 0.016 0.000 2.802 348 T HA 0.424 4.774 4.350 0.000 0.000 0.305 348 T C 1.865 176.594 174.700 0.049 0.000 1.053 348 T CA 0.938 63.054 62.100 0.026 0.000 1.058 348 T CB 1.100 69.979 68.868 0.019 0.000 0.988 348 T HN 1.355 nan 8.240 nan 0.000 0.539 349 A N 2.095 124.949 122.820 0.056 0.000 1.892 349 A HA 0.056 4.376 4.320 0.000 0.000 0.218 349 A C 2.733 180.369 177.584 0.086 0.000 1.188 349 A CA 2.350 54.438 52.037 0.085 0.000 0.631 349 A CB -1.638 17.407 19.000 0.075 0.000 0.822 349 A HN 1.365 nan 8.150 nan 0.000 0.447 350 A N -0.766 122.086 122.820 0.053 0.000 1.902 350 A HA 0.024 4.344 4.320 0.000 0.000 0.217 350 A C 2.244 179.851 177.584 0.039 0.000 1.181 350 A CA 1.785 53.844 52.037 0.037 0.000 0.623 350 A CB -0.957 18.057 19.000 0.024 0.000 0.818 350 A HN 0.436 nan 8.150 nan 0.000 0.443 351 V N -0.017 119.921 119.914 0.040 0.000 2.295 351 V HA -0.270 3.850 4.120 0.000 0.000 0.246 351 V C 3.064 179.205 176.094 0.077 0.000 1.049 351 V CA 1.995 64.320 62.300 0.041 0.000 1.024 351 V CB -1.363 30.462 31.823 0.003 0.000 0.648 351 V HN 0.615 nan 8.190 nan 0.000 0.447 352 A N 0.210 123.088 122.820 0.095 0.000 1.908 352 A HA -0.161 4.159 4.320 0.000 0.000 0.218 352 A C 2.339 180.013 177.584 0.150 0.000 1.181 352 A CA 2.411 54.550 52.037 0.169 0.000 0.627 352 A CB -0.676 18.468 19.000 0.239 0.000 0.818 352 A HN 0.429 nan 8.150 nan 0.000 0.445 353 V N -0.704 119.214 119.914 0.008 0.000 2.283 353 V HA -0.145 3.975 4.120 0.000 0.000 0.243 353 V C 2.314 178.326 176.094 -0.136 0.000 1.039 353 V CA 1.673 63.796 62.300 -0.294 0.000 1.016 353 V CB -1.083 30.575 31.823 -0.275 0.000 0.650 353 V HN 0.417 nan 8.190 nan 0.000 0.449 354 E N -0.064 120.118 120.200 -0.030 0.000 2.160 354 E HA -0.211 4.139 4.350 0.000 0.000 0.195 354 E C 1.908 178.532 176.600 0.040 0.000 0.991 354 E CA 1.601 57.998 56.400 -0.004 0.000 0.810 354 E CB -0.355 29.358 29.700 0.021 0.000 0.742 354 E HN 0.703 nan 8.360 nan 0.000 0.466 355 F N 1.039 120.956 119.950 -0.054 0.000 2.074 355 F HA -0.077 4.450 4.527 0.000 0.000 0.293 355 F C 2.327 178.123 175.800 -0.008 0.000 1.116 355 F CA 1.390 59.366 58.000 -0.040 0.000 1.212 355 F CB -0.314 38.654 39.000 -0.052 0.000 0.998 355 F HN -0.008 nan 8.300 nan 0.000 0.471 356 A N 0.815 123.699 122.820 0.106 0.000 1.903 356 A HA -0.313 4.007 4.320 0.000 0.000 0.219 356 A C 2.296 179.847 177.584 -0.055 0.000 1.191 356 A CA 2.228 54.289 52.037 0.040 0.000 0.638 356 A CB -1.110 17.945 19.000 0.092 0.000 0.823 356 A HN 0.509 nan 8.150 nan 0.000 0.451 357 R N -1.064 119.373 120.500 -0.106 0.000 2.096 357 R HA -0.182 4.158 4.340 0.000 0.000 0.240 357 R C 2.062 178.304 176.300 -0.096 0.000 1.139 357 R CA 1.890 57.930 56.100 -0.101 0.000 0.952 357 R CB -0.433 29.803 30.300 -0.106 0.000 0.854 357 R HN 0.453 nan 8.270 nan 0.000 0.436 358 L N -0.185 120.962 121.223 -0.127 0.000 2.027 358 L HA -0.172 4.168 4.340 0.000 0.000 0.206 358 L C 1.988 178.779 176.870 -0.132 0.000 1.074 358 L CA 1.791 56.548 54.840 -0.139 0.000 0.745 358 L CB -1.050 40.905 42.059 -0.175 0.000 0.898 358 L HN 0.241 nan 8.230 nan 0.000 0.433 359 Y N 0.378 120.459 120.300 -0.364 0.000 2.181 359 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 359 Y C 2.399 178.199 175.900 -0.166 0.000 1.146 359 Y CA 1.522 59.428 58.100 -0.323 0.000 1.164 359 Y CB -0.769 37.443 38.460 -0.415 0.000 0.982 359 Y HN 0.259 nan 8.280 nan 0.000 0.515 360 A N -0.681 122.058 122.820 -0.136 0.000 1.908 360 A HA -0.166 4.154 4.320 0.000 0.000 0.218 360 A C 2.437 179.937 177.584 -0.140 0.000 1.181 360 A CA 2.083 54.025 52.037 -0.159 0.000 0.627 360 A CB -1.365 17.603 19.000 -0.054 0.000 0.818 360 A HN 0.312 nan 8.150 nan 0.000 0.445 361 V N 0.119 119.972 119.914 -0.102 0.000 2.287 361 V HA -0.288 3.832 4.120 0.000 0.000 0.248 361 V C 2.546 178.605 176.094 -0.058 0.000 1.053 361 V CA 2.327 64.587 62.300 -0.067 0.000 1.027 361 V CB -0.753 31.026 31.823 -0.073 0.000 0.646 361 V HN 0.603 nan 8.190 nan 0.000 0.447 362 E N -0.207 119.926 120.200 -0.112 0.000 2.049 362 E HA -0.236 4.114 4.350 0.000 0.000 0.198 362 E C 2.275 178.841 176.600 -0.056 0.000 1.007 362 E CA 1.696 58.048 56.400 -0.081 0.000 0.809 362 E CB -0.259 29.378 29.700 -0.105 0.000 0.749 362 E HN 0.509 nan 8.360 nan 0.000 0.450 363 L N 0.452 121.538 121.223 -0.229 0.000 2.012 363 L HA -0.248 4.092 4.340 0.000 0.000 0.210 363 L C 2.742 179.598 176.870 -0.024 0.000 1.073 363 L CA 1.788 56.504 54.840 -0.207 0.000 0.748 363 L CB -0.527 41.312 42.059 -0.366 0.000 0.891 363 L HN 0.229 nan 8.230 nan 0.000 0.431 364 E N -0.785 119.405 120.200 -0.017 0.000 2.072 364 E HA -0.273 4.077 4.350 0.000 0.000 0.190 364 E C 2.245 178.886 176.600 0.068 0.000 0.982 364 E CA 0.935 57.352 56.400 0.028 0.000 0.803 364 E CB -0.205 29.502 29.700 0.012 0.000 0.755 364 E HN 0.456 nan 8.360 nan 0.000 0.453 365 H N -0.521 118.543 119.070 -0.009 0.000 2.289 365 H HA -0.259 4.297 4.556 0.000 0.000 0.294 365 H C 1.981 177.325 175.328 0.027 0.000 1.095 365 H CA 2.207 58.254 56.048 -0.000 0.000 1.256 365 H CB -0.373 29.387 29.762 -0.005 0.000 1.359 365 H HN 0.417 nan 8.280 nan 0.000 0.487 366 Y N 1.332 121.617 120.300 -0.024 0.000 2.224 366 Y HA -0.177 4.374 4.550 0.000 0.000 0.289 366 Y C 2.785 178.624 175.900 -0.102 0.000 1.146 366 Y CA 1.940 59.992 58.100 -0.081 0.000 1.182 366 Y CB -0.245 38.193 38.460 -0.037 0.000 0.983 366 Y HN 0.326 nan 8.280 nan 0.000 0.524 367 E N 0.319 120.581 120.200 0.103 0.000 2.072 367 E HA -0.216 4.134 4.350 0.000 0.000 0.191 367 E C 2.001 178.538 176.600 -0.106 0.000 0.985 367 E CA 1.306 57.716 56.400 0.017 0.000 0.801 367 E CB -0.044 29.698 29.700 0.070 0.000 0.750 367 E HN 0.499 nan 8.360 nan 0.000 0.452 368 K N 0.134 120.465 120.400 -0.115 0.000 2.147 368 K HA -0.099 4.221 4.320 0.000 0.000 0.205 368 K C 2.233 178.713 176.600 -0.201 0.000 1.049 368 K CA 0.922 57.129 56.287 -0.133 0.000 0.936 368 K CB -0.010 32.422 32.500 -0.112 0.000 0.722 368 K HN 0.232 nan 8.250 nan 0.000 0.446 369 L N 0.666 121.704 121.223 -0.309 0.000 2.131 369 L HA -0.109 4.231 4.340 0.000 0.000 0.206 369 L C 1.688 178.369 176.870 -0.314 0.000 1.087 369 L CA 0.980 55.624 54.840 -0.328 0.000 0.767 369 L CB -0.012 41.798 42.059 -0.414 0.000 0.917 369 L HN 0.124 nan 8.230 nan 0.000 0.441 370 E N -0.832 119.113 120.200 -0.425 0.000 2.498 370 E HA 0.153 4.503 4.350 0.000 0.000 0.203 370 E C 1.468 177.936 176.600 -0.220 0.000 1.013 370 E CA 0.726 56.891 56.400 -0.392 0.000 0.927 370 E CB 1.085 30.349 29.700 -0.725 0.000 1.012 370 E HN 0.412 nan 8.360 nan 0.000 0.482 371 G N 1.257 109.959 108.800 -0.164 0.000 2.320 371 G HA2 -0.319 3.641 3.960 0.000 0.000 0.242 371 G HA3 -0.319 3.641 3.960 0.000 0.000 0.242 371 G C 0.565 175.447 174.900 -0.029 0.000 1.033 371 G CA 0.602 45.655 45.100 -0.078 0.000 0.620 371 G HN 0.337 nan 8.290 nan 0.000 0.517 372 V N -2.741 117.165 119.914 -0.014 0.000 3.074 372 V HA 0.915 5.035 4.120 0.000 0.000 0.314 372 V C -2.621 173.568 176.094 0.160 0.000 1.117 372 V CA -2.537 59.803 62.300 0.068 0.000 1.014 372 V CB 1.969 33.845 31.823 0.090 0.000 1.057 372 V HN 0.082 nan 8.190 nan 0.000 0.438 373 P HA 0.387 nan 4.420 nan 0.000 0.274 373 P C -0.348 177.010 177.300 0.098 0.000 1.246 373 P CA -0.428 62.755 63.100 0.139 0.000 0.795 373 P CB 0.428 32.159 31.700 0.052 0.000 1.006 374 L N 0.565 121.720 121.223 -0.114 0.000 2.467 374 L HA 0.149 4.489 4.340 0.000 0.000 0.270 374 L C 1.435 178.182 176.870 -0.205 0.000 1.205 374 L CA -0.111 54.538 54.840 -0.317 0.000 0.828 374 L CB -0.116 41.633 42.059 -0.517 0.000 1.101 374 L HN 0.495 nan 8.230 nan 0.000 0.479 375 T N -1.504 112.933 114.554 -0.194 0.000 2.734 375 T HA -0.048 4.302 4.350 0.000 0.000 0.314 375 T C 0.946 175.568 174.700 -0.129 0.000 1.057 375 T CA -0.136 61.852 62.100 -0.187 0.000 1.047 375 T CB 0.379 69.175 68.868 -0.121 0.000 0.991 375 T HN 0.426 nan 8.240 nan 0.000 0.540 376 F N 1.726 121.556 119.950 -0.200 0.000 2.095 376 F HA 0.009 4.536 4.527 0.000 0.000 0.298 376 F C 2.717 178.429 175.800 -0.145 0.000 1.104 376 F CA 1.875 59.791 58.000 -0.141 0.000 1.232 376 F CB -1.179 37.754 39.000 -0.113 0.000 0.987 376 F HN 0.784 nan 8.300 nan 0.000 0.475 377 A N 0.255 123.012 122.820 -0.105 0.000 1.927 377 A HA -0.212 4.108 4.320 0.000 0.000 0.220 377 A C 2.527 179.924 177.584 -0.311 0.000 1.185 377 A CA 2.119 54.019 52.037 -0.227 0.000 0.639 377 A CB -1.863 17.062 19.000 -0.125 0.000 0.820 377 A HN 0.535 nan 8.150 nan 0.000 0.451 378 G N -0.563 108.082 108.800 -0.258 0.000 2.421 378 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 378 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 378 G C 1.652 176.371 174.900 -0.302 0.000 1.171 378 G CA 1.133 46.068 45.100 -0.276 0.000 0.775 378 G HN 0.603 nan 8.290 nan 0.000 0.543 379 K N -0.019 120.181 120.400 -0.333 0.000 2.044 379 K HA -0.085 4.235 4.320 0.000 0.000 0.210 379 K C 2.442 178.911 176.600 -0.220 0.000 1.049 379 K CA 1.363 57.486 56.287 -0.274 0.000 0.927 379 K CB -0.330 31.967 32.500 -0.338 0.000 0.713 379 K HN 0.338 nan 8.250 nan 0.000 0.443 380 I N 1.216 121.514 120.570 -0.453 0.000 2.179 380 I HA -0.303 3.867 4.170 0.000 0.000 0.242 380 I C 2.317 178.229 176.117 -0.342 0.000 1.088 380 I CA 1.027 62.068 61.300 -0.432 0.000 1.357 380 I CB -0.392 37.201 38.000 -0.679 0.000 1.051 380 I HN 0.234 nan 8.210 nan 0.000 0.409 381 N N 1.159 119.641 118.700 -0.364 0.000 2.007 381 N HA -0.213 4.527 4.740 0.000 0.000 0.197 381 N C 1.930 177.374 175.510 -0.110 0.000 1.050 381 N CA 1.615 54.511 53.050 -0.256 0.000 0.856 381 N CB -0.082 38.278 38.487 -0.212 0.000 1.050 381 N HN 0.035 nan 8.380 nan 0.000 0.423 382 R N 0.723 121.175 120.500 -0.081 0.000 2.119 382 R HA -0.144 4.196 4.340 0.000 0.000 0.246 382 R C 2.217 178.555 176.300 0.064 0.000 1.146 382 R CA 0.735 56.837 56.100 0.002 0.000 0.962 382 R CB -1.519 28.782 30.300 0.002 0.000 0.863 382 R HN 0.416 nan 8.270 nan 0.000 0.442 383 L N 0.239 121.511 121.223 0.081 0.000 1.989 383 L HA -0.181 4.159 4.340 0.000 0.000 0.211 383 L C 2.297 179.144 176.870 -0.039 0.000 1.071 383 L CA 1.850 56.623 54.840 -0.111 0.000 0.749 383 L CB -0.567 41.364 42.059 -0.214 0.000 0.890 383 L HN 0.225 nan 8.230 nan 0.000 0.431 384 A N 0.112 122.994 122.820 0.104 0.000 1.877 384 A HA -0.238 4.082 4.320 0.000 0.000 0.216 384 A C 2.088 179.743 177.584 0.118 0.000 1.186 384 A CA 1.769 53.960 52.037 0.256 0.000 0.620 384 A CB -0.745 18.444 19.000 0.316 0.000 0.822 384 A HN 0.470 nan 8.150 nan 0.000 0.443 385 I N -0.996 119.613 120.570 0.065 0.000 2.194 385 I HA -0.344 3.826 4.170 0.000 0.000 0.246 385 I C 2.739 178.874 176.117 0.029 0.000 1.093 385 I CA 2.097 63.425 61.300 0.046 0.000 1.355 385 I CB -0.239 37.776 38.000 0.025 0.000 1.046 385 I HN 0.492 nan 8.210 nan 0.000 0.413 386 M N 0.199 119.806 119.600 0.012 0.000 2.117 386 M HA -0.195 4.285 4.480 0.000 0.000 0.262 386 M C 2.281 178.607 176.300 0.044 0.000 1.065 386 M CA 1.754 57.059 55.300 0.009 0.000 1.114 386 M CB 0.010 32.583 32.600 -0.045 0.000 1.361 386 M HN 0.027 nan 8.290 nan 0.000 0.408 387 V N 0.760 120.672 119.914 -0.003 0.000 2.343 387 V HA -0.276 3.844 4.120 0.000 0.000 0.247 387 V C 2.319 178.397 176.094 -0.026 0.000 1.051 387 V CA 1.949 64.203 62.300 -0.076 0.000 1.036 387 V CB -0.857 30.738 31.823 -0.380 0.000 0.654 387 V HN 0.502 nan 8.190 nan 0.000 0.451 388 R N 0.151 120.662 120.500 0.018 0.000 2.096 388 R HA -0.101 4.239 4.340 0.000 0.000 0.235 388 R C 2.486 178.801 176.300 0.025 0.000 1.127 388 R CA 1.452 57.575 56.100 0.038 0.000 0.968 388 R CB -0.845 29.494 30.300 0.065 0.000 0.861 388 R HN 0.586 nan 8.270 nan 0.000 0.440 389 G N 1.414 110.229 108.800 0.025 0.000 2.418 389 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 389 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 389 G C 1.217 176.127 174.900 0.017 0.000 1.158 389 G CA 0.632 45.744 45.100 0.020 0.000 0.771 389 G HN 0.228 nan 8.290 nan 0.000 0.545 390 N N 0.441 119.155 118.700 0.022 0.000 2.166 390 N HA -0.005 4.735 4.740 0.000 0.000 0.186 390 N C 2.257 177.765 175.510 -0.003 0.000 1.019 390 N CA 0.506 53.566 53.050 0.016 0.000 0.856 390 N CB -0.362 38.143 38.487 0.030 0.000 0.993 390 N HN 0.279 nan 8.380 nan 0.000 0.426 391 L N 0.458 121.676 121.223 -0.009 0.000 2.083 391 L HA -0.116 4.224 4.340 0.000 0.000 0.209 391 L C 2.282 179.152 176.870 -0.000 0.000 1.083 391 L CA 0.984 55.818 54.840 -0.010 0.000 0.752 391 L CB -0.473 41.585 42.059 -0.003 0.000 0.899 391 L HN 0.131 nan 8.230 nan 0.000 0.433 392 A N -0.029 122.794 122.820 0.006 0.000 1.902 392 A HA 0.018 4.338 4.320 0.000 0.000 0.217 392 A C 1.489 179.075 177.584 0.004 0.000 1.181 392 A CA 1.453 53.494 52.037 0.007 0.000 0.623 392 A CB -0.462 18.544 19.000 0.010 0.000 0.818 392 A HN 0.385 nan 8.150 nan 0.000 0.443 400 A N 1.621 124.372 122.820 -0.114 0.000 2.506 400 A HA 0.674 4.994 4.320 0.000 0.000 0.320 400 A C -0.426 177.012 177.584 -0.243 0.000 1.424 400 A CA -0.152 51.785 52.037 -0.165 0.000 1.044 400 A CB 0.158 19.039 19.000 -0.198 0.000 1.140 400 A HN 0.236 nan 8.150 nan 0.000 0.538 401 L N 4.714 125.841 121.223 -0.159 0.000 2.265 401 L HA 0.451 4.791 4.340 0.000 0.000 0.289 401 L C -2.204 174.597 176.870 -0.115 0.000 1.033 401 L CA -2.124 52.636 54.840 -0.133 0.000 0.814 401 L CB 0.731 42.786 42.059 -0.008 0.000 1.203 401 L HN 0.383 nan 8.230 nan 0.000 0.423 402 P HA 0.350 nan 4.420 nan 0.000 0.276 402 P C -0.821 176.569 177.300 0.151 0.000 1.244 402 P CA -0.584 62.451 63.100 -0.108 0.000 0.801 402 P CB 1.322 32.858 31.700 -0.274 0.000 1.006 403 L N 2.129 123.439 121.223 0.145 0.000 2.376 403 L HA 0.490 4.830 4.340 0.000 0.000 0.275 403 L C -1.215 175.773 176.870 0.195 0.000 0.987 403 L CA -1.088 53.860 54.840 0.181 0.000 0.828 403 L CB 1.657 43.793 42.059 0.129 0.000 1.249 403 L HN 0.269 nan 8.230 nan 0.000 0.409 404 L N 4.871 126.231 121.223 0.228 0.000 2.313 404 L HA 0.790 5.130 4.340 0.000 0.000 0.283 404 L C -0.448 176.568 176.870 0.243 0.000 1.013 404 L CA 0.038 55.019 54.840 0.235 0.000 0.816 404 L CB 1.626 43.829 42.059 0.239 0.000 1.236 404 L HN 0.644 nan 8.230 nan 0.000 0.419 405 A N 3.424 126.390 122.820 0.243 0.000 2.330 405 A HA 0.947 5.267 4.320 0.000 0.000 0.327 405 A C -0.185 177.573 177.584 0.291 0.000 1.155 405 A CA 0.136 52.312 52.037 0.232 0.000 0.803 405 A CB 1.203 20.314 19.000 0.184 0.000 1.208 405 A HN 0.979 nan 8.150 nan 0.000 0.477 406 G N -0.534 108.430 108.800 0.274 0.000 2.677 406 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 406 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 406 G C -2.098 172.871 174.900 0.114 0.000 1.435 406 G CA -0.398 44.893 45.100 0.319 0.000 0.826 406 G HN 0.803 nan 8.290 nan 0.000 0.491 407 Y N 0.848 121.189 120.300 0.069 0.000 2.350 407 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 407 Y C -0.925 174.911 175.900 -0.106 0.000 0.961 407 Y CA -0.822 57.282 58.100 0.005 0.000 1.100 407 Y CB 2.240 40.848 38.460 0.246 0.000 1.179 407 Y HN 0.458 nan 8.280 nan 0.000 0.454 408 D N 6.667 126.746 120.400 -0.534 0.000 2.411 408 D HA 0.138 4.778 4.640 0.000 0.000 0.225 408 D C 1.225 177.357 176.300 -0.280 0.000 1.156 408 D CA -0.173 53.593 54.000 -0.390 0.000 0.874 408 D CB 0.494 41.019 40.800 -0.457 0.000 1.034 408 D HN 0.653 nan 8.370 nan 0.000 0.502 409 I N 1.356 121.857 120.570 -0.115 0.000 2.394 409 I HA -0.178 3.992 4.170 0.000 0.000 0.251 409 I C 1.079 177.262 176.117 0.110 0.000 1.136 409 I CA 0.783 62.098 61.300 0.025 0.000 1.425 409 I CB -0.565 37.390 38.000 -0.075 0.000 1.079 409 I HN 0.276 nan 8.210 nan 0.000 0.425 410 H N 2.158 121.165 119.070 -0.105 0.000 2.521 410 H HA 0.297 4.853 4.556 0.000 0.000 0.286 410 H C 1.364 176.645 175.328 -0.077 0.000 1.034 410 H CA -0.053 55.953 56.048 -0.069 0.000 1.278 410 H CB -0.596 29.139 29.762 -0.046 0.000 1.386 410 H HN 0.460 nan 8.280 nan 0.000 0.567 411 A N 0.674 123.491 122.820 -0.005 0.000 2.540 411 A HA 0.114 4.434 4.320 0.000 0.000 0.239 411 A C 1.704 179.256 177.584 -0.054 0.000 1.061 411 A CA 0.497 52.492 52.037 -0.070 0.000 0.758 411 A CB 0.156 19.048 19.000 -0.180 0.000 0.991 411 A HN 0.518 nan 8.150 nan 0.000 0.502 412 S N 1.165 116.840 115.700 -0.042 0.000 2.368 412 S HA -0.116 4.354 4.470 0.000 0.000 0.225 412 S C 0.588 175.169 174.600 -0.032 0.000 1.030 412 S CA 1.302 59.484 58.200 -0.031 0.000 0.999 412 S CB -0.265 62.921 63.200 -0.023 0.000 0.844 412 S HN 0.820 nan 8.310 nan 0.000 0.459 413 D N 1.950 122.322 120.400 -0.048 0.000 2.349 413 D HA 0.429 5.069 4.640 0.000 0.000 0.232 413 D C -2.147 174.117 176.300 -0.061 0.000 1.071 413 D CA -2.660 51.316 54.000 -0.040 0.000 0.832 413 D CB 1.811 42.590 40.800 -0.036 0.000 1.086 413 D HN -0.098 nan 8.370 nan 0.000 0.504 414 P HA -0.104 nan 4.420 nan 0.000 0.217 414 P C 1.293 178.607 177.300 0.023 0.000 1.150 414 P CA 0.874 63.993 63.100 0.031 0.000 0.832 414 P CB 0.385 32.147 31.700 0.103 0.000 0.787 415 Q N -0.234 119.573 119.800 0.013 0.000 2.124 415 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 415 Q C 1.721 177.697 176.000 -0.040 0.000 0.977 415 Q CA 1.932 57.741 55.803 0.010 0.000 0.850 415 Q CB -0.924 27.824 28.738 0.015 0.000 0.901 415 Q HN 0.365 nan 8.270 nan 0.000 0.429 416 S N -0.889 114.766 115.700 -0.075 0.000 2.582 416 S HA 0.432 4.902 4.470 0.000 0.000 0.234 416 S C 1.555 176.035 174.600 -0.200 0.000 0.961 416 S CA 0.242 58.380 58.200 -0.103 0.000 0.953 416 S CB 0.510 63.669 63.200 -0.068 0.000 0.800 416 S HN 0.290 nan 8.310 nan 0.000 0.471 417 A N 1.805 124.435 122.820 -0.316 0.000 2.070 417 A HA 0.343 4.663 4.320 0.000 0.000 0.220 417 A C 1.528 178.752 177.584 -0.599 0.000 1.159 417 A CA 0.692 52.371 52.037 -0.597 0.000 0.656 417 A CB -1.264 17.047 19.000 -1.147 0.000 0.800 417 A HN 0.678 nan 8.150 nan 0.000 0.453 418 G N -0.058 108.521 108.800 -0.368 0.000 2.391 418 G HA2 0.385 4.345 3.960 0.000 0.000 0.234 418 G HA3 0.385 4.345 3.960 0.000 0.000 0.234 418 G C -0.048 174.716 174.900 -0.226 0.000 1.284 418 G CA -0.309 44.661 45.100 -0.216 0.000 0.873 418 G HN 0.322 nan 8.290 nan 0.000 0.549 419 R N 1.185 121.568 120.500 -0.195 0.000 2.621 419 R HA 0.449 4.789 4.340 0.000 0.000 0.284 419 R C -0.862 175.462 176.300 0.040 0.000 0.998 419 R CA -0.708 55.294 56.100 -0.165 0.000 0.895 419 R CB 2.206 32.179 30.300 -0.546 0.000 1.195 419 R HN 0.474 nan 8.270 nan 0.000 0.450 420 I N 2.316 122.933 120.570 0.079 0.000 2.466 420 I HA 0.426 4.596 4.170 0.000 0.000 0.289 420 I C -0.537 175.662 176.117 0.138 0.000 1.026 420 I CA -1.113 60.260 61.300 0.122 0.000 1.078 420 I CB 2.414 40.460 38.000 0.076 0.000 1.249 420 I HN 0.086 nan 8.210 nan 0.000 0.429 421 V N 4.785 124.798 119.914 0.166 0.000 2.531 421 V HA 0.527 4.647 4.120 0.000 0.000 0.301 421 V C -0.108 176.030 176.094 0.073 0.000 1.034 421 V CA -0.429 61.938 62.300 0.111 0.000 0.865 421 V CB 2.010 33.907 31.823 0.124 0.000 0.995 421 V HN 0.895 nan 8.190 nan 0.000 0.424 422 S N 3.715 119.395 115.700 -0.034 0.000 2.677 422 S HA 0.887 5.357 4.470 0.000 0.000 0.304 422 S C -1.175 173.325 174.600 -0.166 0.000 1.108 422 S CA -0.685 57.535 58.200 0.033 0.000 0.944 422 S CB 2.024 65.249 63.200 0.041 0.000 1.127 422 S HN 0.276 nan 8.310 nan 0.000 0.511 423 F N 1.387 121.360 119.950 0.037 0.000 2.495 423 F HA 0.458 4.985 4.527 0.000 0.000 0.327 423 F C 0.386 176.183 175.800 -0.004 0.000 1.103 423 F CA -0.814 57.204 58.000 0.031 0.000 0.949 423 F CB 1.504 40.519 39.000 0.024 0.000 1.142 423 F HN 0.773 nan 8.300 nan 0.000 0.457 424 D N 1.286 121.758 120.400 0.119 0.000 2.433 424 D HA 0.355 4.995 4.640 0.000 0.000 0.255 424 D C 1.161 177.500 176.300 0.064 0.000 1.226 424 D CA -0.299 53.732 54.000 0.050 0.000 1.015 424 D CB 0.424 41.217 40.800 -0.013 0.000 1.091 424 D HN 0.542 nan 8.370 nan 0.000 0.527 425 A N 0.104 122.939 122.820 0.026 0.000 1.958 425 A HA -0.040 4.280 4.320 0.000 0.000 0.221 425 A C 2.012 179.610 177.584 0.024 0.000 1.178 425 A CA 2.419 54.466 52.037 0.017 0.000 0.642 425 A CB -1.216 17.785 19.000 0.001 0.000 0.816 425 A HN 0.765 nan 8.150 nan 0.000 0.453 426 A N -2.047 120.791 122.820 0.030 0.000 2.379 426 A HA 0.459 4.779 4.320 0.000 0.000 0.236 426 A C 1.572 179.198 177.584 0.070 0.000 1.272 426 A CA 0.977 53.034 52.037 0.034 0.000 0.886 426 A CB -0.959 18.052 19.000 0.017 0.000 0.962 426 A HN 1.952 nan 8.150 nan 0.000 0.504 427 G N -1.328 107.544 108.800 0.119 0.000 2.143 427 G HA2 -0.050 3.911 3.960 0.000 0.000 0.248 427 G HA3 -0.050 3.911 3.960 0.000 0.000 0.248 427 G C 0.569 175.669 174.900 0.333 0.000 0.991 427 G CA 0.159 45.386 45.100 0.212 0.000 0.689 427 G HN 1.411 nan 8.290 nan 0.000 0.522 428 G N 0.232 109.154 108.800 0.204 0.000 2.338 428 G HA2 0.551 4.511 3.960 0.000 0.000 0.298 428 G HA3 0.551 4.511 3.960 0.000 0.000 0.298 428 G C 0.714 175.585 174.900 -0.048 0.000 1.140 428 G CA -0.205 44.943 45.100 0.079 0.000 0.860 428 G HN 0.833 nan 8.290 nan 0.000 0.470 429 W N 1.588 122.739 121.300 -0.249 0.000 2.183 429 W HA 0.534 5.194 4.660 0.000 0.000 0.348 429 W C -0.587 175.696 176.519 -0.394 0.000 1.257 429 W CA -1.223 55.697 57.345 -0.709 0.000 1.324 429 W CB 0.402 29.445 29.460 -0.694 0.000 1.144 429 W HN 0.479 nan 8.180 nan 0.000 0.622 430 N N 1.159 119.707 118.700 -0.252 0.000 2.455 430 N HA 0.343 5.083 4.740 0.000 0.000 0.285 430 N C -1.586 173.914 175.510 -0.016 0.000 1.080 430 N CA -0.625 52.285 53.050 -0.233 0.000 0.932 430 N CB 1.921 40.272 38.487 -0.228 0.000 1.610 430 N HN 0.329 nan 8.380 nan 0.000 0.493 431 I N 2.050 122.647 120.570 0.045 0.000 2.396 431 I HA 0.212 4.382 4.170 0.000 0.000 0.292 431 I C -0.091 176.029 176.117 0.006 0.000 0.999 431 I CA -0.566 60.793 61.300 0.098 0.000 1.310 431 I CB 1.340 39.449 38.000 0.182 0.000 1.404 431 I HN 0.385 nan 8.210 nan 0.000 0.496 432 E N 5.877 126.077 120.200 -0.000 0.000 2.130 432 E HA 0.171 4.521 4.350 0.000 0.000 0.284 432 E C -0.076 176.488 176.600 -0.060 0.000 1.018 432 E CA 0.004 56.371 56.400 -0.055 0.000 0.817 432 E CB 1.101 30.763 29.700 -0.064 0.000 1.078 432 E HN 0.517 nan 8.360 nan 0.000 0.396 433 E N 1.564 121.716 120.200 -0.080 0.000 2.498 433 E HA 0.038 4.388 4.350 0.000 0.000 0.203 433 E C 0.695 177.239 176.600 -0.094 0.000 1.013 433 E CA 0.026 56.387 56.400 -0.065 0.000 0.927 433 E CB 0.523 30.195 29.700 -0.047 0.000 1.012 433 E HN 0.402 nan 8.360 nan 0.000 0.482 434 E N -0.136 119.956 120.200 -0.180 0.000 2.442 434 E HA 0.006 4.356 4.350 0.000 0.000 0.195 434 E C 1.151 177.539 176.600 -0.353 0.000 1.030 434 E CA 0.513 56.746 56.400 -0.278 0.000 0.869 434 E CB 0.477 29.910 29.700 -0.445 0.000 0.857 434 E HN 0.379 nan 8.360 nan 0.000 0.505 435 G N 0.811 109.457 108.800 -0.257 0.000 2.258 435 G HA2 -0.276 3.684 3.960 0.000 0.000 0.233 435 G HA3 -0.276 3.684 3.960 0.000 0.000 0.233 435 G C 0.002 174.757 174.900 -0.242 0.000 1.006 435 G CA 0.478 45.476 45.100 -0.170 0.000 0.620 435 G HN 0.333 nan 8.290 nan 0.000 0.511 436 Y N -1.397 118.717 120.300 -0.310 0.000 2.644 436 Y HA 0.904 5.454 4.550 0.000 0.000 0.338 436 Y C -0.456 175.377 175.900 -0.112 0.000 1.119 436 Y CA -1.172 56.794 58.100 -0.223 0.000 1.060 436 Y CB 1.336 39.602 38.460 -0.323 0.000 1.294 436 Y HN 0.448 nan 8.280 nan 0.000 0.472 437 Q N 1.093 120.995 119.800 0.170 0.000 2.647 437 Q HA 0.798 5.138 4.340 0.000 0.000 0.283 437 Q C -2.171 173.902 176.000 0.121 0.000 0.943 437 Q CA -0.166 55.700 55.803 0.104 0.000 0.813 437 Q CB 2.287 31.044 28.738 0.033 0.000 1.477 437 Q HN 1.372 nan 8.270 nan 0.000 0.393 438 A N 1.002 123.878 122.820 0.093 0.000 2.574 438 A HA 0.857 5.177 4.320 0.000 0.000 0.297 438 A C -1.355 176.263 177.584 0.056 0.000 1.062 438 A CA 0.000 52.084 52.037 0.078 0.000 0.686 438 A CB 1.282 20.329 19.000 0.079 0.000 1.285 438 A HN 1.385 nan 8.150 nan 0.000 0.403 439 V N -1.077 118.869 119.914 0.053 0.000 3.040 439 V HA 1.038 5.158 4.120 0.000 0.000 0.312 439 V C 0.303 176.418 176.094 0.034 0.000 1.115 439 V CA 0.078 62.401 62.300 0.039 0.000 0.998 439 V CB 0.973 32.822 31.823 0.043 0.000 1.042 439 V HN 2.950 nan 8.190 nan 0.000 0.433 440 G N 2.138 110.951 108.800 0.022 0.000 2.498 440 G HA2 0.077 4.037 3.960 0.000 0.000 0.651 440 G HA3 0.077 4.037 3.960 0.000 0.000 0.651 440 G C 0.556 175.473 174.900 0.027 0.000 1.284 440 G CA 0.390 45.504 45.100 0.023 0.000 0.950 440 G HN 2.274 nan 8.290 nan 0.000 0.511 441 S N -1.155 114.567 115.700 0.037 0.000 2.399 441 S HA 0.131 4.601 4.470 0.000 0.000 0.231 441 S C 2.258 176.919 174.600 0.101 0.000 1.022 441 S CA 2.017 60.248 58.200 0.052 0.000 0.983 441 S CB -0.185 63.049 63.200 0.056 0.000 0.803 441 S HN 2.148 nan 8.310 nan 0.000 0.480 442 G N 1.325 110.206 108.800 0.135 0.000 3.141 442 G HA2 0.166 4.126 3.960 0.000 0.000 0.218 442 G HA3 0.166 4.126 3.960 0.000 0.000 0.218 442 G C 1.343 176.342 174.900 0.166 0.000 1.170 442 G CA 0.423 45.686 45.100 0.271 0.000 0.769 442 G HN 0.668 nan 8.290 nan 0.000 0.546 443 S N 0.307 116.035 115.700 0.048 0.000 2.400 443 S HA -0.070 4.400 4.470 0.000 0.000 0.232 443 S C 2.185 176.765 174.600 -0.033 0.000 1.025 443 S CA 0.561 58.773 58.200 0.019 0.000 0.993 443 S CB -0.277 62.926 63.200 0.005 0.000 0.808 443 S HN 0.230 nan 8.310 nan 0.000 0.478 444 L N -0.468 120.646 121.223 -0.181 0.000 2.027 444 L HA -0.003 4.337 4.340 0.000 0.000 0.206 444 L C 2.543 179.271 176.870 -0.235 0.000 1.074 444 L CA 1.685 56.351 54.840 -0.291 0.000 0.745 444 L CB -0.830 40.912 42.059 -0.529 0.000 0.898 444 L HN 0.333 nan 8.230 nan 0.000 0.433 445 F N 0.118 120.072 119.950 0.007 0.000 2.146 445 F HA -0.130 4.397 4.527 0.000 0.000 0.298 445 F C 2.677 178.477 175.800 -0.000 0.000 1.096 445 F CA 1.016 59.017 58.000 0.002 0.000 1.275 445 F CB -1.161 37.836 39.000 -0.006 0.000 1.008 445 F HN 0.022 nan 8.300 nan 0.000 0.480 446 A N 0.271 123.201 122.820 0.184 0.000 1.877 446 A HA -0.206 4.114 4.320 0.000 0.000 0.216 446 A C 2.262 179.862 177.584 0.027 0.000 1.186 446 A CA 1.740 53.836 52.037 0.098 0.000 0.620 446 A CB -0.727 18.327 19.000 0.090 0.000 0.822 446 A HN 0.314 nan 8.150 nan 0.000 0.443 447 K N -0.303 120.119 120.400 0.037 0.000 2.063 447 K HA -0.099 4.221 4.320 0.000 0.000 0.208 447 K C 2.329 178.924 176.600 -0.009 0.000 1.048 447 K CA 1.576 57.891 56.287 0.047 0.000 0.928 447 K CB -0.193 32.385 32.500 0.129 0.000 0.713 447 K HN 0.424 nan 8.250 nan 0.000 0.442 448 S N 0.126 115.838 115.700 0.020 0.000 2.428 448 S HA -0.101 4.369 4.470 0.000 0.000 0.230 448 S C 1.923 176.525 174.600 0.003 0.000 1.014 448 S CA 1.117 59.333 58.200 0.026 0.000 0.957 448 S CB -0.052 63.174 63.200 0.045 0.000 0.784 448 S HN 0.330 nan 8.310 nan 0.000 0.499 449 S N 1.389 117.090 115.700 0.001 0.000 2.357 449 S HA 0.010 4.480 4.470 0.000 0.000 0.221 449 S C 1.922 176.466 174.600 -0.095 0.000 1.031 449 S CA 0.930 59.125 58.200 -0.009 0.000 0.982 449 S CB -0.306 62.913 63.200 0.032 0.000 0.853 449 S HN 0.436 nan 8.310 nan 0.000 0.458 450 M N 0.971 120.430 119.600 -0.235 0.000 2.149 450 M HA -0.114 4.366 4.480 0.000 0.000 0.261 450 M C 2.331 178.340 176.300 -0.485 0.000 1.064 450 M CA 1.573 56.591 55.300 -0.469 0.000 1.102 450 M CB -0.383 31.668 32.600 -0.914 0.000 1.369 450 M HN 0.335 nan 8.290 nan 0.000 0.408 451 K N 0.517 120.691 120.400 -0.376 0.000 2.089 451 K HA -0.201 4.119 4.320 0.000 0.000 0.210 451 K C 1.871 178.491 176.600 0.033 0.000 1.048 451 K CA 1.384 57.644 56.287 -0.045 0.000 0.926 451 K CB 0.141 32.684 32.500 0.072 0.000 0.714 451 K HN 0.157 nan 8.250 nan 0.000 0.448 452 K N 0.113 120.515 120.400 0.004 0.000 2.186 452 K HA 0.003 4.323 4.320 0.000 0.000 0.202 452 K C 1.946 178.569 176.600 0.039 0.000 1.052 452 K CA 0.788 57.095 56.287 0.032 0.000 0.965 452 K CB 0.171 32.686 32.500 0.025 0.000 0.746 452 K HN 0.260 nan 8.250 nan 0.000 0.457 453 L N -0.446 120.792 121.223 0.025 0.000 2.567 453 L HA 0.046 4.386 4.340 0.000 0.000 0.225 453 L C 2.058 178.988 176.870 0.101 0.000 1.119 453 L CA 0.063 54.929 54.840 0.042 0.000 0.871 453 L CB -0.260 41.813 42.059 0.023 0.000 1.036 453 L HN -0.004 nan 8.230 nan 0.000 0.459 454 Y N 1.738 122.017 120.300 -0.035 0.000 2.242 454 Y HA -0.260 4.290 4.550 0.000 0.000 0.291 454 Y C 2.844 178.775 175.900 0.052 0.000 1.137 454 Y CA 1.031 59.142 58.100 0.019 0.000 1.181 454 Y CB -0.313 38.196 38.460 0.081 0.000 0.989 454 Y HN 0.281 nan 8.280 nan 0.000 0.527 455 S N -0.240 115.487 115.700 0.045 0.000 2.413 455 S HA -0.345 4.125 4.470 0.000 0.000 0.237 455 S C 1.612 176.163 174.600 -0.083 0.000 1.044 455 S CA 1.849 60.024 58.200 -0.042 0.000 1.024 455 S CB -0.776 62.433 63.200 0.016 0.000 0.829 455 S HN 0.703 nan 8.310 nan 0.000 0.475 456 Q N 0.562 120.332 119.800 -0.049 0.000 2.482 456 Q HA 0.245 4.585 4.340 0.000 0.000 0.209 456 Q C -0.396 175.566 176.000 -0.064 0.000 0.961 456 Q CA 0.063 55.839 55.803 -0.044 0.000 0.945 456 Q CB 0.054 28.783 28.738 -0.016 0.000 1.012 456 Q HN 0.398 nan 8.270 nan 0.000 0.515 457 V N 1.532 121.370 119.914 -0.126 0.000 2.432 457 V HA 0.057 4.177 4.120 0.000 0.000 0.271 457 V C 0.995 177.031 176.094 -0.097 0.000 1.046 457 V CA 0.616 62.855 62.300 -0.101 0.000 0.945 457 V CB 1.183 32.952 31.823 -0.090 0.000 0.992 457 V HN 0.381 nan 8.190 nan 0.000 0.471 458 T N -0.550 113.980 114.554 -0.041 0.000 2.980 458 T HA 0.213 4.563 4.350 0.000 0.000 0.252 458 T C 0.169 174.884 174.700 0.024 0.000 0.962 458 T CA 0.180 62.272 62.100 -0.014 0.000 0.932 458 T CB 0.464 69.317 68.868 -0.024 0.000 1.188 458 T HN 0.653 nan 8.240 nan 0.000 0.500 459 D N -0.056 120.329 120.400 -0.025 0.000 2.781 459 D HA 0.453 5.093 4.640 0.000 0.000 0.295 459 D C 1.375 177.425 176.300 -0.416 0.000 1.143 459 D CA -0.227 53.725 54.000 -0.080 0.000 1.076 459 D CB 0.687 41.439 40.800 -0.080 0.000 1.444 459 D HN 0.050 nan 8.370 nan 0.000 0.567 460 G N -0.814 107.550 108.800 -0.726 0.000 2.443 460 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 460 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 460 G C 0.962 175.547 174.900 -0.526 0.000 1.131 460 G CA 0.644 45.006 45.100 -1.230 0.000 0.775 460 G HN 0.528 nan 8.290 nan 0.000 0.547 461 D N 0.721 120.943 120.400 -0.295 0.000 2.137 461 D HA -0.100 4.540 4.640 0.000 0.000 0.202 461 D C 2.913 179.136 176.300 -0.128 0.000 0.970 461 D CA 1.369 55.268 54.000 -0.168 0.000 0.837 461 D CB 0.073 40.805 40.800 -0.114 0.000 0.981 461 D HN 0.398 nan 8.370 nan 0.000 0.475 462 S N -0.182 115.446 115.700 -0.120 0.000 2.368 462 S HA -0.051 4.419 4.470 0.000 0.000 0.224 462 S C 2.311 176.886 174.600 -0.042 0.000 1.029 462 S CA 1.357 59.516 58.200 -0.069 0.000 0.988 462 S CB -0.955 62.213 63.200 -0.053 0.000 0.838 462 S HN 0.215 nan 8.310 nan 0.000 0.462 463 G N 2.373 111.133 108.800 -0.066 0.000 2.513 463 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 463 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 463 G C 1.406 176.325 174.900 0.031 0.000 1.160 463 G CA 1.085 46.202 45.100 0.029 0.000 0.767 463 G HN 0.452 nan 8.290 nan 0.000 0.571 464 L N 0.032 121.230 121.223 -0.041 0.000 2.083 464 L HA -0.026 4.314 4.340 0.000 0.000 0.209 464 L C 2.954 179.827 176.870 0.005 0.000 1.083 464 L CA 1.672 56.506 54.840 -0.010 0.000 0.752 464 L CB -0.372 41.661 42.059 -0.044 0.000 0.899 464 L HN 0.299 nan 8.230 nan 0.000 0.433 465 R N -0.720 119.773 120.500 -0.011 0.000 2.062 465 R HA -0.142 4.198 4.340 0.000 0.000 0.231 465 R C 2.187 178.496 176.300 0.015 0.000 1.136 465 R CA 1.648 57.745 56.100 -0.006 0.000 0.948 465 R CB -0.210 30.077 30.300 -0.022 0.000 0.845 465 R HN 0.201 nan 8.270 nan 0.000 0.430 466 V N 1.424 121.355 119.914 0.028 0.000 2.252 466 V HA -0.320 3.800 4.120 0.000 0.000 0.249 466 V C 2.552 178.678 176.094 0.053 0.000 1.056 466 V CA 2.114 64.441 62.300 0.046 0.000 1.022 466 V CB -0.925 30.947 31.823 0.082 0.000 0.641 466 V HN 0.575 nan 8.190 nan 0.000 0.445 467 A N -0.507 122.354 122.820 0.069 0.000 1.892 467 A HA -0.215 4.105 4.320 0.000 0.000 0.218 467 A C 2.395 180.022 177.584 0.072 0.000 1.188 467 A CA 2.433 54.515 52.037 0.074 0.000 0.631 467 A CB -0.815 18.238 19.000 0.088 0.000 0.822 467 A HN 0.356 nan 8.150 nan 0.000 0.447 468 V N -0.322 119.631 119.914 0.066 0.000 2.427 468 V HA -0.237 3.883 4.120 0.000 0.000 0.248 468 V C 2.503 178.658 176.094 0.102 0.000 1.051 468 V CA 2.294 64.644 62.300 0.083 0.000 1.048 468 V CB -0.607 31.256 31.823 0.068 0.000 0.666 468 V HN 0.782 nan 8.190 nan 0.000 0.456 469 E N 0.183 120.425 120.200 0.070 0.000 2.077 469 E HA -0.206 4.144 4.350 0.000 0.000 0.193 469 E C 2.251 178.928 176.600 0.128 0.000 0.989 469 E CA 1.289 57.738 56.400 0.082 0.000 0.800 469 E CB -0.257 29.459 29.700 0.027 0.000 0.746 469 E HN 0.562 nan 8.360 nan 0.000 0.452 470 A N 0.993 123.862 122.820 0.083 0.000 1.908 470 A HA -0.184 4.136 4.320 0.000 0.000 0.218 470 A C 2.189 179.831 177.584 0.097 0.000 1.181 470 A CA 1.249 53.329 52.037 0.072 0.000 0.627 470 A CB -0.708 18.308 19.000 0.028 0.000 0.818 470 A HN 0.341 nan 8.150 nan 0.000 0.445 471 L N -2.273 119.012 121.223 0.103 0.000 2.201 471 L HA -0.161 4.179 4.340 0.000 0.000 0.212 471 L C 2.530 179.460 176.870 0.100 0.000 1.105 471 L CA 1.464 56.361 54.840 0.095 0.000 0.775 471 L CB -0.479 41.636 42.059 0.094 0.000 0.913 471 L HN 0.641 nan 8.230 nan 0.000 0.440 472 Y N 0.944 121.254 120.300 0.018 0.000 2.184 472 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 472 Y C 2.335 178.226 175.900 -0.014 0.000 1.129 472 Y CA 1.597 59.699 58.100 0.003 0.000 1.144 472 Y CB -0.018 38.447 38.460 0.009 0.000 0.995 472 Y HN 0.169 nan 8.280 nan 0.000 0.513 473 D N 0.164 120.648 120.400 0.139 0.000 2.144 473 D HA -0.182 4.458 4.640 0.000 0.000 0.199 473 D C 2.227 178.488 176.300 -0.066 0.000 0.984 473 D CA 1.354 55.375 54.000 0.034 0.000 0.834 473 D CB -0.434 40.426 40.800 0.099 0.000 0.955 473 D HN 0.501 nan 8.370 nan 0.000 0.465 474 A N 1.105 123.927 122.820 0.004 0.000 1.877 474 A HA -0.055 4.265 4.320 0.000 0.000 0.216 474 A C 2.308 179.823 177.584 -0.115 0.000 1.186 474 A CA 2.137 54.191 52.037 0.028 0.000 0.620 474 A CB -0.673 18.387 19.000 0.100 0.000 0.822 474 A HN 0.233 nan 8.150 nan 0.000 0.443 475 A N -0.737 121.993 122.820 -0.150 0.000 2.067 475 A HA -0.116 4.204 4.320 0.000 0.000 0.219 475 A C 1.778 179.188 177.584 -0.290 0.000 1.158 475 A CA 1.887 53.804 52.037 -0.199 0.000 0.661 475 A CB -0.469 18.409 19.000 -0.202 0.000 0.801 475 A HN 0.476 nan 8.150 nan 0.000 0.452 476 D N -0.331 119.849 120.400 -0.367 0.000 2.194 476 D HA -0.067 4.573 4.640 0.000 0.000 0.204 476 D C 0.815 176.903 176.300 -0.353 0.000 0.964 476 D CA 1.105 54.883 54.000 -0.370 0.000 0.846 476 D CB 0.020 40.610 40.800 -0.350 0.000 0.962 476 D HN 0.395 nan 8.370 nan 0.000 0.490 477 D N -0.700 119.390 120.400 -0.517 0.000 2.441 477 D HA 0.064 4.704 4.640 0.000 0.000 0.210 477 D C -0.399 175.500 176.300 -0.669 0.000 1.102 477 D CA 0.012 53.556 54.000 -0.760 0.000 0.840 477 D CB 0.892 40.819 40.800 -1.454 0.000 0.990 477 D HN 0.192 nan 8.370 nan 0.000 0.505 478 D N -0.339 119.817 120.400 -0.406 0.000 2.629 478 D HA 0.128 4.768 4.640 0.000 0.000 0.250 478 D C 1.017 177.263 176.300 -0.089 0.000 1.126 478 D CA -0.467 53.460 54.000 -0.123 0.000 0.852 478 D CB 1.590 42.432 40.800 0.071 0.000 1.335 478 D HN -0.209 nan 8.370 nan 0.000 0.518 479 S N 2.156 117.824 115.700 -0.052 0.000 2.527 479 S HA 0.072 4.542 4.470 0.000 0.000 0.222 479 S C 1.668 176.249 174.600 -0.032 0.000 0.985 479 S CA 0.379 58.548 58.200 -0.052 0.000 0.921 479 S CB 0.223 63.399 63.200 -0.041 0.000 0.772 479 S HN 0.439 nan 8.310 nan 0.000 0.529 480 A N 1.014 123.828 122.820 -0.010 0.000 2.178 480 A HA 0.326 4.646 4.320 0.000 0.000 0.211 480 A C 0.970 178.551 177.584 -0.004 0.000 1.157 480 A CA 0.273 52.309 52.037 -0.002 0.000 0.780 480 A CB -0.266 18.742 19.000 0.014 0.000 0.828 480 A HN 0.430 nan 8.150 nan 0.000 0.476 481 T N 0.754 115.301 114.554 -0.012 0.000 2.767 481 T HA 0.515 4.865 4.350 0.000 0.000 0.284 481 T C 0.351 175.023 174.700 -0.047 0.000 0.973 481 T CA 0.034 62.124 62.100 -0.017 0.000 0.996 481 T CB 1.465 70.330 68.868 -0.004 0.000 0.927 481 T HN 0.322 nan 8.240 nan 0.000 0.456 482 G N 1.684 110.459 108.800 -0.041 0.000 2.372 482 G HA2 0.562 4.522 3.960 0.000 0.000 0.283 482 G HA3 0.562 4.522 3.960 0.000 0.000 0.283 482 G C 0.424 175.281 174.900 -0.072 0.000 1.177 482 G CA -0.610 44.454 45.100 -0.060 0.000 0.842 482 G HN 0.854 nan 8.290 nan 0.000 0.503 483 G N 0.889 109.627 108.800 -0.104 0.000 2.525 483 G HA2 0.583 4.543 3.960 0.000 0.000 0.287 483 G HA3 0.583 4.543 3.960 0.000 0.000 0.287 483 G C -2.553 172.293 174.900 -0.090 0.000 1.350 483 G CA -1.113 43.925 45.100 -0.103 0.000 1.039 483 G HN 0.513 nan 8.290 nan 0.000 0.513 484 P HA 0.178 nan 4.420 nan 0.000 0.276 484 P C -0.979 176.130 177.300 -0.318 0.000 1.264 484 P CA -0.165 62.791 63.100 -0.239 0.000 0.769 484 P CB 0.972 32.639 31.700 -0.056 0.000 0.840 485 D N 3.533 123.672 120.400 -0.435 0.000 2.393 485 D HA 0.074 4.714 4.640 0.000 0.000 0.232 485 D C 1.054 177.137 176.300 -0.363 0.000 1.192 485 D CA -0.040 53.780 54.000 -0.300 0.000 0.882 485 D CB 0.476 41.147 40.800 -0.216 0.000 1.038 485 D HN 0.225 nan 8.370 nan 0.000 0.499 486 L N 3.065 124.165 121.223 -0.205 0.000 2.156 486 L HA -0.095 4.245 4.340 0.000 0.000 0.208 486 L C 2.245 179.097 176.870 -0.030 0.000 1.095 486 L CA 0.335 55.125 54.840 -0.083 0.000 0.770 486 L CB -0.136 41.930 42.059 0.011 0.000 0.914 486 L HN 0.317 nan 8.230 nan 0.000 0.439 487 V N -0.073 119.815 119.914 -0.044 0.000 2.343 487 V HA -0.245 3.875 4.120 0.000 0.000 0.247 487 V C 2.382 178.467 176.094 -0.014 0.000 1.051 487 V CA 1.757 64.045 62.300 -0.019 0.000 1.036 487 V CB -0.550 31.258 31.823 -0.024 0.000 0.654 487 V HN 0.415 nan 8.190 nan 0.000 0.451 488 R N -0.654 119.822 120.500 -0.039 0.000 2.312 488 R HA 0.263 4.603 4.340 0.000 0.000 0.205 488 R C 1.386 177.687 176.300 0.001 0.000 0.904 488 R CA 0.600 56.687 56.100 -0.022 0.000 1.052 488 R CB 0.524 30.800 30.300 -0.039 0.000 1.014 488 R HN 0.582 nan 8.270 nan 0.000 0.503 489 G N 2.052 110.847 108.800 -0.009 0.000 2.272 489 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 489 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 489 G C -0.117 174.876 174.900 0.155 0.000 1.067 489 G CA 0.041 45.236 45.100 0.159 0.000 0.902 489 G HN 0.231 nan 8.290 nan 0.000 0.500 490 I N -0.445 120.001 120.570 -0.205 0.000 2.406 490 I HA 0.690 4.860 4.170 0.000 0.000 0.290 490 I C -0.149 175.741 176.117 -0.378 0.000 0.999 490 I CA -0.940 60.299 61.300 -0.102 0.000 1.124 490 I CB 1.222 39.170 38.000 -0.086 0.000 1.289 490 I HN -0.027 nan 8.210 nan 0.000 0.441 491 F N 5.318 125.275 119.950 0.011 0.000 2.611 491 F HA 0.607 5.134 4.527 0.000 0.000 0.324 491 F C -2.307 173.499 175.800 0.011 0.000 1.061 491 F CA -2.688 55.322 58.000 0.016 0.000 0.954 491 F CB 0.727 39.736 39.000 0.015 0.000 1.301 491 F HN 0.190 nan 8.300 nan 0.000 0.482 492 P HA 0.117 nan 4.420 nan 0.000 0.268 492 P C -0.450 176.908 177.300 0.097 0.000 1.208 492 P CA -0.212 62.956 63.100 0.114 0.000 0.777 492 P CB 0.277 32.042 31.700 0.108 0.000 0.875 493 T N -1.037 113.544 114.554 0.045 0.000 2.909 493 T HA 0.741 5.091 4.350 0.000 0.000 0.286 493 T C -0.288 174.422 174.700 0.017 0.000 1.002 493 T CA -0.642 61.466 62.100 0.013 0.000 1.074 493 T CB 1.083 69.923 68.868 -0.047 0.000 0.984 493 T HN 0.482 nan 8.240 nan 0.000 0.495 494 A N 1.527 124.354 122.820 0.012 0.000 2.569 494 A HA 0.834 5.154 4.320 0.000 0.000 0.290 494 A C -1.162 176.435 177.584 0.022 0.000 1.136 494 A CA -0.860 51.193 52.037 0.026 0.000 0.710 494 A CB 1.903 20.924 19.000 0.036 0.000 1.303 494 A HN 0.938 nan 8.150 nan 0.000 0.413 495 V N 1.078 121.018 119.914 0.045 0.000 2.808 495 V HA 0.458 4.578 4.120 0.000 0.000 0.308 495 V C -1.066 175.076 176.094 0.080 0.000 1.099 495 V CA -0.192 62.139 62.300 0.051 0.000 0.920 495 V CB 1.842 33.701 31.823 0.060 0.000 1.014 495 V HN 0.741 nan 8.190 nan 0.000 0.425 496 I N 5.460 126.073 120.570 0.073 0.000 2.406 496 I HA 0.543 4.713 4.170 0.000 0.000 0.290 496 I C -0.892 175.279 176.117 0.091 0.000 0.999 496 I CA -0.501 60.870 61.300 0.118 0.000 1.124 496 I CB 1.969 40.031 38.000 0.103 0.000 1.289 496 I HN 0.431 nan 8.210 nan 0.000 0.441 497 I N 5.811 126.454 120.570 0.123 0.000 2.406 497 I HA 0.333 4.503 4.170 0.000 0.000 0.290 497 I C -0.720 175.403 176.117 0.010 0.000 0.999 497 I CA -0.336 60.993 61.300 0.049 0.000 1.124 497 I CB 1.606 39.677 38.000 0.118 0.000 1.289 497 I HN 0.636 nan 8.210 nan 0.000 0.441 498 D N 4.130 124.414 120.400 -0.193 0.000 2.781 498 D HA 0.584 5.224 4.640 0.000 0.000 0.295 498 D C 0.777 176.537 176.300 -0.899 0.000 1.143 498 D CA -0.663 53.105 54.000 -0.387 0.000 1.076 498 D CB 1.167 41.905 40.800 -0.104 0.000 1.444 498 D HN 0.343 nan 8.370 nan 0.000 0.567 499 A N -0.264 122.049 122.820 -0.846 0.000 1.940 499 A HA -0.183 4.137 4.320 0.000 0.000 0.219 499 A C 1.433 178.922 177.584 -0.157 0.000 1.176 499 A CA 2.172 53.870 52.037 -0.566 0.000 0.631 499 A CB -1.184 17.748 19.000 -0.113 0.000 0.814 499 A HN 0.644 nan 8.150 nan 0.000 0.446 500 D N -1.320 118.977 120.400 -0.171 0.000 2.117 500 D HA 0.340 4.980 4.640 0.000 0.000 0.197 500 D C 1.174 177.326 176.300 -0.247 0.000 0.987 500 D CA 1.739 55.671 54.000 -0.114 0.000 0.829 500 D CB -0.066 40.680 40.800 -0.090 0.000 0.961 500 D HN 0.718 nan 8.370 nan 0.000 0.460 501 G N -1.268 107.271 108.800 -0.434 0.000 2.368 501 G HA2 0.409 4.369 3.960 0.000 0.000 0.302 501 G HA3 0.409 4.369 3.960 0.000 0.000 0.302 501 G C -1.428 173.234 174.900 -0.397 0.000 1.329 501 G CA -0.519 44.162 45.100 -0.697 0.000 0.935 501 G HN 0.319 nan 8.290 nan 0.000 0.590 502 A N -0.915 121.704 122.820 -0.335 0.000 2.425 502 A HA 0.730 5.050 4.320 0.000 0.000 0.249 502 A C 0.189 177.725 177.584 -0.081 0.000 1.084 502 A CA 0.195 52.154 52.037 -0.131 0.000 0.781 502 A CB 0.619 19.586 19.000 -0.055 0.000 1.019 502 A HN 1.884 nan 8.150 nan 0.000 0.490 503 V N 2.365 122.259 119.914 -0.034 0.000 2.888 503 V HA 0.268 4.388 4.120 0.000 0.000 0.309 503 V C -0.842 175.253 176.094 0.001 0.000 1.114 503 V CA -1.079 61.208 62.300 -0.021 0.000 0.940 503 V CB 2.171 33.978 31.823 -0.027 0.000 1.021 503 V HN 0.908 nan 8.190 nan 0.000 0.426 504 D N 2.188 122.589 120.400 0.001 0.000 2.348 504 D HA 0.288 4.928 4.640 0.000 0.000 0.253 504 D C -0.149 176.149 176.300 -0.004 0.000 1.161 504 D CA 0.130 54.131 54.000 0.002 0.000 0.876 504 D CB 2.113 42.914 40.800 0.002 0.000 1.160 504 D HN 0.290 nan 8.370 nan 0.000 0.459 505 V N 5.218 125.131 119.914 -0.003 0.000 2.572 505 V HA 0.113 4.234 4.120 0.000 0.000 0.291 505 V C -1.807 174.275 176.094 -0.019 0.000 1.039 505 V CA -1.187 61.107 62.300 -0.011 0.000 1.055 505 V CB 0.651 32.470 31.823 -0.007 0.000 0.969 505 V HN 0.420 nan 8.190 nan 0.000 0.482 506 P HA 0.167 nan 4.420 nan 0.000 0.275 506 P C 0.776 178.041 177.300 -0.057 0.000 1.227 506 P CA -0.297 62.781 63.100 -0.037 0.000 0.781 506 P CB 0.800 32.475 31.700 -0.041 0.000 0.906 507 E N 1.105 121.270 120.200 -0.059 0.000 2.118 507 E HA -0.181 4.169 4.350 0.000 0.000 0.195 507 E C 1.364 177.841 176.600 -0.205 0.000 0.992 507 E CA 1.500 57.839 56.400 -0.102 0.000 0.804 507 E CB -0.067 29.600 29.700 -0.056 0.000 0.741 507 E HN 0.370 nan 8.360 nan 0.000 0.458 508 S N 0.303 115.907 115.700 -0.159 0.000 2.368 508 S HA -0.203 4.267 4.470 0.000 0.000 0.225 508 S C 1.863 176.349 174.600 -0.190 0.000 1.030 508 S CA 1.363 59.453 58.200 -0.184 0.000 0.999 508 S CB -0.282 62.850 63.200 -0.113 0.000 0.844 508 S HN 0.255 nan 8.310 nan 0.000 0.459 509 R N 1.076 121.493 120.500 -0.138 0.000 2.081 509 R HA 0.032 4.372 4.340 0.000 0.000 0.235 509 R C 2.109 178.329 176.300 -0.135 0.000 1.131 509 R CA 1.275 57.306 56.100 -0.115 0.000 0.960 509 R CB -0.372 29.880 30.300 -0.080 0.000 0.856 509 R HN 0.394 nan 8.270 nan 0.000 0.436 510 I N 0.352 120.830 120.570 -0.153 0.000 2.252 510 I HA -0.211 3.959 4.170 0.000 0.000 0.245 510 I C 2.470 178.440 176.117 -0.245 0.000 1.102 510 I CA 1.193 62.413 61.300 -0.133 0.000 1.385 510 I CB -0.502 37.457 38.000 -0.068 0.000 1.064 510 I HN 0.301 nan 8.210 nan 0.000 0.414 511 A N 0.681 123.148 122.820 -0.588 0.000 1.902 511 A HA -0.263 4.057 4.320 0.000 0.000 0.217 511 A C 2.346 179.735 177.584 -0.324 0.000 1.181 511 A CA 1.945 53.398 52.037 -0.973 0.000 0.623 511 A CB -0.653 17.566 19.000 -1.301 0.000 0.818 511 A HN 0.543 nan 8.150 nan 0.000 0.443 512 E N -0.050 120.011 120.200 -0.230 0.000 2.077 512 E HA -0.173 4.177 4.350 0.000 0.000 0.193 512 E C 1.935 178.489 176.600 -0.076 0.000 0.989 512 E CA 1.148 57.476 56.400 -0.120 0.000 0.800 512 E CB -0.246 29.391 29.700 -0.105 0.000 0.746 512 E HN 0.609 nan 8.360 nan 0.000 0.452 513 L N 0.462 121.640 121.223 -0.075 0.000 2.046 513 L HA -0.149 4.191 4.340 0.000 0.000 0.208 513 L C 2.737 179.590 176.870 -0.029 0.000 1.077 513 L CA 1.086 55.898 54.840 -0.046 0.000 0.747 513 L CB -0.479 41.558 42.059 -0.037 0.000 0.896 513 L HN 0.263 nan 8.230 nan 0.000 0.432 514 A N -0.037 122.794 122.820 0.018 0.000 1.902 514 A HA -0.197 4.123 4.320 0.000 0.000 0.217 514 A C 2.359 179.952 177.584 0.015 0.000 1.181 514 A CA 1.343 53.420 52.037 0.066 0.000 0.623 514 A CB -0.447 18.719 19.000 0.277 0.000 0.818 514 A HN 0.308 nan 8.150 nan 0.000 0.443 515 R N -0.587 119.941 120.500 0.046 0.000 2.096 515 R HA -0.088 4.252 4.340 0.000 0.000 0.235 515 R C 2.467 178.749 176.300 -0.032 0.000 1.127 515 R CA 1.151 57.266 56.100 0.025 0.000 0.968 515 R CB -0.459 29.863 30.300 0.037 0.000 0.861 515 R HN 0.525 nan 8.270 nan 0.000 0.440 516 A N 1.451 124.243 122.820 -0.046 0.000 1.902 516 A HA -0.140 4.180 4.320 0.000 0.000 0.217 516 A C 2.150 179.678 177.584 -0.093 0.000 1.181 516 A CA 1.246 53.248 52.037 -0.059 0.000 0.623 516 A CB -0.474 18.493 19.000 -0.054 0.000 0.818 516 A HN 0.198 nan 8.150 nan 0.000 0.443 517 I N -0.391 120.095 120.570 -0.140 0.000 2.252 517 I HA -0.237 3.933 4.170 0.000 0.000 0.245 517 I C 2.246 178.179 176.117 -0.307 0.000 1.102 517 I CA 1.277 62.432 61.300 -0.242 0.000 1.385 517 I CB -0.506 37.281 38.000 -0.355 0.000 1.064 517 I HN 0.266 nan 8.210 nan 0.000 0.414 518 I N 0.919 121.324 120.570 -0.275 0.000 2.179 518 I HA -0.243 3.927 4.170 0.000 0.000 0.242 518 I C 2.489 178.555 176.117 -0.085 0.000 1.088 518 I CA 1.581 62.771 61.300 -0.184 0.000 1.357 518 I CB -0.457 37.511 38.000 -0.053 0.000 1.051 518 I HN 0.210 nan 8.210 nan 0.000 0.409 519 E N 0.384 120.545 120.200 -0.064 0.000 2.106 519 E HA -0.209 4.141 4.350 0.000 0.000 0.192 519 E C 2.294 178.870 176.600 -0.040 0.000 0.984 519 E CA 1.525 57.903 56.400 -0.037 0.000 0.806 519 E CB -0.114 29.570 29.700 -0.027 0.000 0.750 519 E HN 0.386 nan 8.360 nan 0.000 0.458 520 S N 0.775 116.440 115.700 -0.058 0.000 2.368 520 S HA -0.180 4.290 4.470 0.000 0.000 0.225 520 S C 1.937 176.513 174.600 -0.039 0.000 1.030 520 S CA 1.106 59.277 58.200 -0.048 0.000 0.999 520 S CB -0.052 63.113 63.200 -0.059 0.000 0.844 520 S HN 0.137 nan 8.310 nan 0.000 0.459 521 R N 0.997 121.466 120.500 -0.052 0.000 2.148 521 R HA 0.122 4.462 4.340 0.000 0.000 0.227 521 R C 1.217 177.515 176.300 -0.004 0.000 1.103 521 R CA 0.736 56.821 56.100 -0.024 0.000 0.983 521 R CB -0.294 29.992 30.300 -0.023 0.000 0.874 521 R HN 0.352 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.696 115.700 -0.007 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 0.003 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517