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_E DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL 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 0.051 0.000 1.349 302 T CB 0.000 68.908 68.868 0.067 0.000 0.612 303 I N 2.849 123.452 120.570 0.055 0.000 2.509 303 I HA 0.736 4.906 4.170 0.000 0.000 0.293 303 I C 0.119 176.281 176.117 0.074 0.000 1.020 303 I CA -1.061 60.276 61.300 0.062 0.000 1.088 303 I CB 1.646 39.682 38.000 0.061 0.000 1.267 303 I HN 0.649 nan 8.210 nan 0.000 0.430 304 V N 1.890 121.854 119.914 0.083 0.000 3.001 304 V HA 1.067 5.187 4.120 0.000 0.000 0.314 304 V C -0.507 175.653 176.094 0.110 0.000 1.099 304 V CA -0.729 61.629 62.300 0.096 0.000 0.989 304 V CB 1.944 33.821 31.823 0.091 0.000 1.040 304 V HN 0.988 nan 8.190 nan 0.000 0.434 305 A N 3.632 126.529 122.820 0.128 0.000 2.517 305 A HA 0.914 5.234 4.320 0.000 0.000 0.297 305 A C -1.230 176.454 177.584 0.168 0.000 1.050 305 A CA -0.461 51.660 52.037 0.141 0.000 0.694 305 A CB 1.609 20.687 19.000 0.129 0.000 1.277 305 A HN 2.275 nan 8.150 nan 0.000 0.400 306 L N -1.140 120.201 121.223 0.198 0.000 2.434 306 L HA 0.786 5.126 4.340 0.000 0.000 0.260 306 L C -0.717 176.317 176.870 0.273 0.000 0.983 306 L CA -0.770 54.220 54.840 0.251 0.000 0.820 306 L CB 1.672 43.927 42.059 0.327 0.000 1.361 306 L HN 0.481 nan 8.230 nan 0.000 0.410 307 K N 1.798 122.358 120.400 0.266 0.000 2.172 307 K HA 0.583 4.903 4.320 0.000 0.000 0.276 307 K C -1.389 175.394 176.600 0.304 0.000 1.013 307 K CA -0.457 55.941 56.287 0.184 0.000 0.913 307 K CB 1.120 33.690 32.500 0.116 0.000 1.055 307 K HN 0.719 nan 8.250 nan 0.000 0.461 308 Y N 0.054 120.455 120.300 0.168 0.000 2.602 308 Y HA 0.561 5.111 4.550 0.000 0.000 0.342 308 Y C -2.869 173.083 175.900 0.086 0.000 1.029 308 Y CA -3.861 54.303 58.100 0.107 0.000 1.080 308 Y CB 0.327 38.832 38.460 0.076 0.000 1.284 308 Y HN 0.402 nan 8.280 nan 0.000 0.485 309 P HA 0.200 nan 4.420 nan 0.000 0.266 309 P C 0.627 178.004 177.300 0.129 0.000 1.215 309 P CA 1.991 65.162 63.100 0.119 0.000 0.763 309 P CB 0.655 32.426 31.700 0.119 0.000 0.806 310 G N 2.040 110.856 108.800 0.027 0.000 2.176 310 G HA2 0.033 3.993 3.960 0.000 0.000 0.253 310 G HA3 0.033 3.993 3.960 0.000 0.000 0.253 310 G C 0.358 175.204 174.900 -0.089 0.000 0.979 310 G CA -0.232 44.909 45.100 0.068 0.000 0.641 310 G HN 0.970 nan 8.290 nan 0.000 0.530 311 G N -2.457 106.002 108.800 -0.568 0.000 2.341 311 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 311 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 311 G C -1.505 172.882 174.900 -0.855 0.000 1.274 311 G CA 0.399 45.074 45.100 -0.708 0.000 0.853 311 G HN 1.556 nan 8.290 nan 0.000 0.493 312 V N -1.024 118.686 119.914 -0.339 0.000 3.049 312 V HA 0.838 4.958 4.120 0.000 0.000 0.309 312 V C -1.129 175.126 176.094 0.268 0.000 1.148 312 V CA -0.587 61.712 62.300 -0.000 0.000 0.990 312 V CB 1.898 33.756 31.823 0.058 0.000 1.039 312 V HN 1.564 nan 8.190 nan 0.000 0.430 313 V N 7.170 127.265 119.914 0.301 0.000 2.735 313 V HA 0.757 4.877 4.120 0.000 0.000 0.310 313 V C -0.759 175.442 176.094 0.177 0.000 1.061 313 V CA -0.539 61.908 62.300 0.245 0.000 0.913 313 V CB 1.862 33.823 31.823 0.230 0.000 1.005 313 V HN 1.013 nan 8.190 nan 0.000 0.428 314 M N 6.253 125.937 119.600 0.139 0.000 2.327 314 M HA 0.876 5.356 4.480 0.000 0.000 0.298 314 M C -1.020 175.334 176.300 0.091 0.000 1.065 314 M CA -0.376 54.995 55.300 0.119 0.000 0.916 314 M CB 1.799 34.472 32.600 0.123 0.000 1.630 314 M HN 0.923 nan 8.290 nan 0.000 0.442 315 A N 3.026 125.897 122.820 0.084 0.000 2.475 315 A HA 0.974 5.295 4.320 0.000 0.000 0.301 315 A C -0.808 176.812 177.584 0.061 0.000 1.059 315 A CA -0.502 51.574 52.037 0.066 0.000 0.710 315 A CB 1.877 20.919 19.000 0.070 0.000 1.288 315 A HN 0.950 nan 8.150 nan 0.000 0.408 316 G N 0.883 109.711 108.800 0.046 0.000 2.612 316 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 316 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 316 G C -0.948 173.975 174.900 0.038 0.000 1.336 316 G CA -0.330 44.795 45.100 0.042 0.000 0.953 316 G HN 0.892 nan 8.290 nan 0.000 0.482 317 D N -0.114 120.309 120.400 0.038 0.000 2.384 317 D HA 0.159 4.799 4.640 0.000 0.000 0.244 317 D C 0.245 176.555 176.300 0.018 0.000 1.251 317 D CA -0.461 53.557 54.000 0.030 0.000 0.961 317 D CB 1.250 42.064 40.800 0.024 0.000 1.116 317 D HN 0.230 nan 8.370 nan 0.000 0.484 318 R N -0.395 120.109 120.500 0.007 0.000 2.437 318 R HA 0.157 4.497 4.340 0.000 0.000 0.257 318 R C 0.815 177.113 176.300 -0.004 0.000 0.927 318 R CA -0.385 55.714 56.100 -0.001 0.000 1.078 318 R CB -0.144 30.148 30.300 -0.013 0.000 1.161 318 R HN 0.490 nan 8.270 nan 0.000 0.529 319 R N 1.453 121.950 120.500 -0.005 0.000 2.543 319 R HA 0.301 4.641 4.340 0.000 0.000 0.268 319 R C -0.589 175.713 176.300 0.003 0.000 1.067 319 R CA -0.010 56.086 56.100 -0.006 0.000 1.142 319 R CB 0.911 31.203 30.300 -0.013 0.000 1.110 319 R HN 0.081 nan 8.270 nan 0.000 0.549 320 S N 0.449 116.150 115.700 0.002 0.000 2.566 320 S HA 0.376 4.846 4.470 0.000 0.000 0.273 320 S C -0.912 173.689 174.600 0.002 0.000 1.157 320 S CA -0.784 57.420 58.200 0.007 0.000 0.938 320 S CB 1.713 64.920 63.200 0.013 0.000 1.087 320 S HN 0.737 nan 8.310 nan 0.000 0.474 321 T N -0.145 114.411 114.554 0.003 0.000 2.942 321 T HA 0.724 5.074 4.350 0.000 0.000 0.289 321 T C -0.641 174.061 174.700 0.002 0.000 1.044 321 T CA -0.668 61.432 62.100 0.001 0.000 1.023 321 T CB 1.840 70.708 68.868 -0.000 0.000 1.123 321 T HN 0.662 nan 8.240 nan 0.000 0.512 322 Q N 0.335 120.136 119.800 0.001 0.000 3.064 322 Q HA 0.518 4.858 4.340 0.000 0.000 0.258 322 Q C 0.702 176.702 176.000 0.001 0.000 0.972 322 Q CA 0.722 56.526 55.803 0.002 0.000 0.761 322 Q CB -0.001 28.738 28.738 0.001 0.000 1.281 322 Q HN 1.365 nan 8.270 nan 0.000 0.455 323 G N 2.510 111.311 108.800 0.001 0.000 3.127 323 G HA2 -0.365 3.595 3.960 0.000 0.000 0.280 323 G HA3 -0.365 3.595 3.960 0.000 0.000 0.280 323 G C 0.646 175.546 174.900 0.000 0.000 1.491 323 G CA 0.334 45.435 45.100 0.001 0.000 1.029 323 G HN 0.493 nan 8.290 nan 0.000 0.582 324 N N 0.633 119.332 118.700 -0.002 0.000 2.348 324 N HA 0.301 5.041 4.740 0.000 0.000 0.183 324 N C 0.979 176.485 175.510 -0.006 0.000 1.094 324 N CA 0.287 53.335 53.050 -0.004 0.000 0.885 324 N CB 0.086 38.570 38.487 -0.004 0.000 1.065 324 N HN 0.561 nan 8.380 nan 0.000 0.472 325 M N 1.143 120.741 119.600 -0.005 0.000 2.200 325 M HA 0.215 4.695 4.480 0.000 0.000 0.355 325 M C -0.042 176.254 176.300 -0.006 0.000 1.283 325 M CA 0.051 55.348 55.300 -0.006 0.000 1.124 325 M CB 1.189 33.787 32.600 -0.004 0.000 1.625 325 M HN -0.140 nan 8.290 nan 0.000 0.463 326 I N 2.738 123.303 120.570 -0.009 0.000 2.436 326 I HA -0.024 4.146 4.170 0.000 0.000 0.289 326 I C 1.113 177.226 176.117 -0.007 0.000 1.083 326 I CA 0.121 61.415 61.300 -0.010 0.000 1.372 326 I CB 0.785 38.776 38.000 -0.016 0.000 1.408 326 I HN 0.843 nan 8.210 nan 0.000 0.516 327 S N 3.502 119.200 115.700 -0.004 0.000 2.511 327 S HA 0.314 4.784 4.470 0.000 0.000 0.214 327 S C 0.642 175.242 174.600 0.001 0.000 0.997 327 S CA -0.057 58.142 58.200 -0.001 0.000 0.908 327 S CB 0.584 63.786 63.200 0.003 0.000 0.803 327 S HN 0.707 nan 8.310 nan 0.000 0.504 328 G N -0.001 108.799 108.800 -0.001 0.000 2.733 328 G HA2 0.621 4.581 3.960 0.000 0.000 0.297 328 G HA3 0.621 4.581 3.960 0.000 0.000 0.297 328 G C -0.366 174.530 174.900 -0.007 0.000 1.422 328 G CA -0.913 44.187 45.100 0.000 0.000 0.942 328 G HN 0.098 nan 8.290 nan 0.000 0.510 329 R N -0.260 120.234 120.500 -0.011 0.000 2.556 329 R HA 0.191 4.531 4.340 0.000 0.000 0.276 329 R C -0.030 176.256 176.300 -0.023 0.000 0.931 329 R CA 0.041 56.127 56.100 -0.024 0.000 1.061 329 R CB 1.257 31.537 30.300 -0.034 0.000 1.432 329 R HN 0.491 nan 8.270 nan 0.000 0.547 330 D N 0.381 120.776 120.400 -0.008 0.000 2.501 330 D HA 0.088 4.728 4.640 0.000 0.000 0.224 330 D C -0.659 175.650 176.300 0.014 0.000 1.202 330 D CA 0.028 54.028 54.000 -0.000 0.000 0.829 330 D CB 1.070 41.874 40.800 0.007 0.000 1.023 330 D HN -0.169 nan 8.370 nan 0.000 0.499 331 V N 1.814 121.738 119.914 0.016 0.000 2.450 331 V HA 0.040 4.160 4.120 0.000 0.000 0.281 331 V C 0.716 176.824 176.094 0.024 0.000 1.019 331 V CA 0.061 62.380 62.300 0.033 0.000 1.062 331 V CB 0.361 32.204 31.823 0.033 0.000 0.979 331 V HN 0.139 nan 8.190 nan 0.000 0.477 332 R N 4.620 125.140 120.500 0.032 0.000 2.221 332 R HA 0.312 4.652 4.340 0.000 0.000 0.327 332 R C 0.663 176.960 176.300 -0.006 0.000 1.033 332 R CA -0.302 55.763 56.100 -0.059 0.000 0.887 332 R CB 0.527 30.744 30.300 -0.139 0.000 1.057 332 R HN 0.680 nan 8.270 nan 0.000 0.455 333 K N 2.285 122.659 120.400 -0.043 0.000 2.380 333 K HA 0.168 4.488 4.320 0.000 0.000 0.198 333 K C -0.454 176.181 176.600 0.058 0.000 1.070 333 K CA 0.039 56.366 56.287 0.066 0.000 1.040 333 K CB 1.361 33.894 32.500 0.056 0.000 0.903 333 K HN 0.255 nan 8.250 nan 0.000 0.549 334 V N 1.937 121.774 119.914 -0.127 0.000 2.417 334 V HA 0.355 4.475 4.120 0.000 0.000 0.291 334 V C -1.166 174.763 176.094 -0.275 0.000 1.024 334 V CA -0.766 61.494 62.300 -0.067 0.000 0.861 334 V CB 0.663 32.468 31.823 -0.030 0.000 0.985 334 V HN 0.053 nan 8.190 nan 0.000 0.436 335 Y N 3.428 123.788 120.300 0.100 0.000 2.477 335 Y HA 0.574 5.124 4.550 0.000 0.000 0.347 335 Y C 0.184 176.150 175.900 0.111 0.000 0.981 335 Y CA -0.834 57.325 58.100 0.097 0.000 1.033 335 Y CB 1.916 40.436 38.460 0.101 0.000 1.245 335 Y HN 0.465 nan 8.280 nan 0.000 0.455 336 I N 2.526 123.241 120.570 0.242 0.000 2.533 336 I HA 0.019 4.189 4.170 0.000 0.000 0.284 336 I C 0.973 177.202 176.117 0.186 0.000 1.109 336 I CA 0.466 61.871 61.300 0.175 0.000 1.412 336 I CB 1.034 39.098 38.000 0.106 0.000 1.396 336 I HN 0.868 nan 8.210 nan 0.000 0.543 337 T N 0.178 114.841 114.554 0.182 0.000 3.015 337 T HA 0.131 4.481 4.350 0.000 0.000 0.250 337 T C 0.143 174.869 174.700 0.043 0.000 1.057 337 T CA -0.032 62.154 62.100 0.142 0.000 1.066 337 T CB 0.071 69.095 68.868 0.260 0.000 0.959 337 T HN 0.743 nan 8.240 nan 0.000 0.488 338 D N -0.402 120.033 120.400 0.058 0.000 2.779 338 D HA 0.133 4.773 4.640 0.000 0.000 0.331 338 D C -0.441 175.867 176.300 0.013 0.000 1.331 338 D CA -0.548 53.469 54.000 0.028 0.000 0.866 338 D CB 0.251 41.062 40.800 0.018 0.000 1.409 338 D HN -0.203 nan 8.370 nan 0.000 0.486 339 D N -1.058 119.325 120.400 -0.028 0.000 2.221 339 D HA -0.130 4.510 4.640 0.000 0.000 0.204 339 D C 0.374 176.388 176.300 -0.478 0.000 0.982 339 D CA 1.481 55.341 54.000 -0.232 0.000 0.857 339 D CB 0.148 40.794 40.800 -0.257 0.000 0.934 339 D HN 0.356 nan 8.370 nan 0.000 0.475 340 Y N -0.634 119.729 120.300 0.104 0.000 2.641 340 Y HA 0.145 4.695 4.550 0.000 0.000 0.248 340 Y C 0.526 176.547 175.900 0.203 0.000 1.170 340 Y CA -0.327 57.861 58.100 0.147 0.000 1.201 340 Y CB 0.787 39.350 38.460 0.171 0.000 1.232 340 Y HN -0.190 nan 8.280 nan 0.000 0.537 341 T N -1.700 113.017 114.554 0.272 0.000 2.896 341 T HA 0.923 5.273 4.350 0.000 0.000 0.297 341 T C -0.765 174.085 174.700 0.250 0.000 1.108 341 T CA -0.879 61.407 62.100 0.309 0.000 1.004 341 T CB 2.318 71.410 68.868 0.374 0.000 1.159 341 T HN 0.061 nan 8.240 nan 0.000 0.499 342 A N 1.416 124.398 122.820 0.270 0.000 2.520 342 A HA 0.875 5.195 4.320 0.000 0.000 0.298 342 A C -0.092 177.649 177.584 0.260 0.000 1.051 342 A CA -0.779 51.404 52.037 0.243 0.000 0.690 342 A CB 1.511 20.622 19.000 0.184 0.000 1.281 342 A HN 1.477 nan 8.150 nan 0.000 0.402 343 T N -0.828 113.890 114.554 0.273 0.000 2.885 343 T HA 0.834 5.184 4.350 0.000 0.000 0.285 343 T C 0.011 174.840 174.700 0.215 0.000 1.019 343 T CA -0.224 62.023 62.100 0.244 0.000 1.010 343 T CB 1.916 70.953 68.868 0.282 0.000 1.022 343 T HN 1.772 nan 8.240 nan 0.000 0.466 344 G N 1.667 110.557 108.800 0.150 0.000 2.687 344 G HA2 0.645 4.605 3.960 0.000 0.000 0.301 344 G HA3 0.645 4.605 3.960 0.000 0.000 0.301 344 G C -1.218 173.713 174.900 0.051 0.000 1.416 344 G CA -0.830 44.339 45.100 0.114 0.000 1.005 344 G HN 0.847 nan 8.290 nan 0.000 0.509 345 I N 1.729 122.321 120.570 0.036 0.000 2.498 345 I HA 0.407 4.577 4.170 0.000 0.000 0.290 345 I C 0.383 176.497 176.117 -0.005 0.000 1.032 345 I CA -1.013 60.261 61.300 -0.043 0.000 1.073 345 I CB 2.318 40.249 38.000 -0.114 0.000 1.251 345 I HN 0.593 nan 8.210 nan 0.000 0.426 346 A N 5.316 128.127 122.820 -0.016 0.000 3.056 346 A HA 0.676 4.996 4.320 0.000 0.000 0.274 346 A C 0.464 178.044 177.584 -0.006 0.000 1.661 346 A CA -0.019 52.019 52.037 0.003 0.000 1.363 346 A CB -0.586 18.419 19.000 0.010 0.000 1.139 346 A HN 0.967 nan 8.150 nan 0.000 0.598 347 G N -0.324 108.476 108.800 0.000 0.000 2.947 347 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 347 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 347 G C 0.083 174.994 174.900 0.019 0.000 1.243 347 G CA 0.268 45.368 45.100 -0.000 0.000 0.802 347 G HN 0.735 nan 8.290 nan 0.000 0.560 348 T N -1.657 112.909 114.554 0.020 0.000 2.766 348 T HA 0.457 4.807 4.350 0.000 0.000 0.295 348 T C 1.832 176.565 174.700 0.054 0.000 1.024 348 T CA 0.871 62.990 62.100 0.031 0.000 1.018 348 T CB 1.197 70.079 68.868 0.024 0.000 1.002 348 T HN 1.360 nan 8.240 nan 0.000 0.532 349 A N 1.209 124.066 122.820 0.063 0.000 1.940 349 A HA 0.120 4.440 4.320 0.000 0.000 0.219 349 A C 2.652 180.290 177.584 0.090 0.000 1.176 349 A CA 1.981 54.075 52.037 0.096 0.000 0.631 349 A CB -1.551 17.499 19.000 0.084 0.000 0.814 349 A HN 1.241 nan 8.150 nan 0.000 0.446 350 A N -0.756 122.097 122.820 0.055 0.000 1.873 350 A HA 0.052 4.372 4.320 0.000 0.000 0.215 350 A C 2.214 179.822 177.584 0.040 0.000 1.186 350 A CA 1.633 53.692 52.037 0.036 0.000 0.616 350 A CB -0.888 18.128 19.000 0.026 0.000 0.823 350 A HN 0.384 nan 8.150 nan 0.000 0.442 351 V N -0.049 119.891 119.914 0.044 0.000 2.407 351 V HA -0.234 3.886 4.120 0.000 0.000 0.248 351 V C 3.024 179.165 176.094 0.078 0.000 1.055 351 V CA 1.879 64.209 62.300 0.050 0.000 1.049 351 V CB -1.148 30.684 31.823 0.015 0.000 0.662 351 V HN 0.612 nan 8.190 nan 0.000 0.455 352 A N -0.639 122.234 122.820 0.088 0.000 1.873 352 A HA -0.162 4.158 4.320 0.000 0.000 0.215 352 A C 2.448 180.095 177.584 0.105 0.000 1.186 352 A CA 2.067 54.194 52.037 0.151 0.000 0.616 352 A CB -0.723 18.415 19.000 0.230 0.000 0.823 352 A HN 0.310 nan 8.150 nan 0.000 0.442 353 V N -0.043 119.851 119.914 -0.033 0.000 2.379 353 V HA -0.134 3.986 4.120 0.000 0.000 0.245 353 V C 2.412 178.388 176.094 -0.196 0.000 1.044 353 V CA 2.261 64.332 62.300 -0.382 0.000 1.036 353 V CB -0.519 31.109 31.823 -0.325 0.000 0.664 353 V HN 0.540 nan 8.190 nan 0.000 0.453 354 E N -0.519 119.651 120.200 -0.050 0.000 2.110 354 E HA -0.208 4.142 4.350 0.000 0.000 0.193 354 E C 1.934 178.543 176.600 0.016 0.000 0.988 354 E CA 1.476 57.865 56.400 -0.019 0.000 0.804 354 E CB -0.381 29.326 29.700 0.011 0.000 0.745 354 E HN 0.694 nan 8.360 nan 0.000 0.458 355 F N 1.367 121.279 119.950 -0.064 0.000 2.113 355 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 355 F C 2.319 178.115 175.800 -0.006 0.000 1.103 355 F CA 1.409 59.383 58.000 -0.043 0.000 1.248 355 F CB -0.283 38.686 39.000 -0.052 0.000 0.999 355 F HN -0.012 nan 8.300 nan 0.000 0.475 356 A N 0.303 123.227 122.820 0.173 0.000 1.940 356 A HA -0.233 4.087 4.320 0.000 0.000 0.219 356 A C 2.337 179.931 177.584 0.016 0.000 1.176 356 A CA 1.858 53.974 52.037 0.131 0.000 0.631 356 A CB -0.865 18.179 19.000 0.073 0.000 0.814 356 A HN 0.458 nan 8.150 nan 0.000 0.446 357 R N -0.958 119.494 120.500 -0.081 0.000 2.073 357 R HA -0.114 4.226 4.340 0.000 0.000 0.234 357 R C 2.062 178.312 176.300 -0.082 0.000 1.134 357 R CA 1.675 57.721 56.100 -0.090 0.000 0.952 357 R CB -0.411 29.822 30.300 -0.112 0.000 0.850 357 R HN 0.421 nan 8.270 nan 0.000 0.433 358 L N 0.156 121.311 121.223 -0.113 0.000 2.046 358 L HA -0.177 4.163 4.340 0.000 0.000 0.208 358 L C 2.008 178.809 176.870 -0.115 0.000 1.077 358 L CA 1.727 56.483 54.840 -0.140 0.000 0.747 358 L CB -0.818 41.119 42.059 -0.203 0.000 0.896 358 L HN 0.243 nan 8.230 nan 0.000 0.432 359 Y N 0.040 120.170 120.300 -0.284 0.000 2.242 359 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 359 Y C 2.361 178.199 175.900 -0.105 0.000 1.137 359 Y CA 1.249 59.212 58.100 -0.228 0.000 1.181 359 Y CB -0.620 37.693 38.460 -0.246 0.000 0.989 359 Y HN 0.232 nan 8.280 nan 0.000 0.527 360 A N -0.807 121.941 122.820 -0.119 0.000 1.933 360 A HA -0.122 4.199 4.320 0.000 0.000 0.218 360 A C 2.371 179.878 177.584 -0.128 0.000 1.175 360 A CA 1.865 53.813 52.037 -0.147 0.000 0.628 360 A CB -1.251 17.723 19.000 -0.044 0.000 0.814 360 A HN 0.300 nan 8.150 nan 0.000 0.444 361 V N -0.131 119.725 119.914 -0.097 0.000 2.295 361 V HA -0.267 3.853 4.120 0.000 0.000 0.246 361 V C 2.533 178.591 176.094 -0.059 0.000 1.049 361 V CA 2.408 64.667 62.300 -0.068 0.000 1.024 361 V CB -0.662 31.113 31.823 -0.079 0.000 0.648 361 V HN 0.785 nan 8.190 nan 0.000 0.447 362 E N 0.079 120.215 120.200 -0.107 0.000 2.077 362 E HA -0.206 4.144 4.350 0.000 0.000 0.193 362 E C 2.144 178.720 176.600 -0.039 0.000 0.989 362 E CA 1.429 57.786 56.400 -0.072 0.000 0.800 362 E CB -0.174 29.474 29.700 -0.086 0.000 0.746 362 E HN 0.564 nan 8.360 nan 0.000 0.452 363 L N 0.217 121.327 121.223 -0.188 0.000 2.093 363 L HA -0.111 4.229 4.340 0.000 0.000 0.208 363 L C 2.631 179.505 176.870 0.006 0.000 1.085 363 L CA 1.400 56.147 54.840 -0.155 0.000 0.755 363 L CB -0.377 41.490 42.059 -0.319 0.000 0.904 363 L HN 0.246 nan 8.230 nan 0.000 0.435 364 E N -0.855 119.347 120.200 0.003 0.000 2.216 364 E HA -0.227 4.123 4.350 0.000 0.000 0.192 364 E C 2.167 178.818 176.600 0.086 0.000 0.988 364 E CA 0.390 56.815 56.400 0.041 0.000 0.834 364 E CB 0.078 29.788 29.700 0.018 0.000 0.772 364 E HN 0.457 nan 8.360 nan 0.000 0.479 365 H N -0.741 118.331 119.070 0.003 0.000 2.353 365 H HA -0.193 4.363 4.556 0.000 0.000 0.300 365 H C 1.870 177.212 175.328 0.023 0.000 1.090 365 H CA 1.785 57.836 56.048 0.006 0.000 1.327 365 H CB -0.054 29.710 29.762 0.004 0.000 1.383 365 H HN 0.299 nan 8.280 nan 0.000 0.508 366 Y N 1.542 121.838 120.300 -0.007 0.000 2.163 366 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 366 Y C 2.780 178.638 175.900 -0.071 0.000 1.136 366 Y CA 1.953 60.017 58.100 -0.060 0.000 1.147 366 Y CB -0.248 38.201 38.460 -0.018 0.000 0.987 366 Y HN 0.263 nan 8.280 nan 0.000 0.509 367 E N 0.197 120.452 120.200 0.091 0.000 2.085 367 E HA -0.242 4.108 4.350 0.000 0.000 0.194 367 E C 2.025 178.572 176.600 -0.088 0.000 0.994 367 E CA 1.535 57.952 56.400 0.027 0.000 0.801 367 E CB -0.034 29.715 29.700 0.083 0.000 0.743 367 E HN 0.495 nan 8.360 nan 0.000 0.453 368 K N 0.020 120.361 120.400 -0.099 0.000 2.097 368 K HA -0.079 4.241 4.320 0.000 0.000 0.205 368 K C 2.278 178.770 176.600 -0.181 0.000 1.050 368 K CA 0.851 57.069 56.287 -0.114 0.000 0.938 368 K CB -0.010 32.437 32.500 -0.088 0.000 0.718 368 K HN 0.205 nan 8.250 nan 0.000 0.442 369 L N 0.869 121.922 121.223 -0.284 0.000 2.072 369 L HA -0.131 4.209 4.340 0.000 0.000 0.205 369 L C 1.842 178.526 176.870 -0.310 0.000 1.079 369 L CA 1.037 55.688 54.840 -0.314 0.000 0.752 369 L CB -0.072 41.741 42.059 -0.410 0.000 0.906 369 L HN 0.139 nan 8.230 nan 0.000 0.436 370 E N -0.769 119.171 120.200 -0.433 0.000 2.476 370 E HA 0.115 4.465 4.350 0.000 0.000 0.199 370 E C 1.581 178.048 176.600 -0.221 0.000 1.021 370 E CA 0.791 56.952 56.400 -0.397 0.000 0.907 370 E CB 0.804 30.076 29.700 -0.713 0.000 0.974 370 E HN 0.443 nan 8.360 nan 0.000 0.489 371 G N 1.175 109.876 108.800 -0.165 0.000 2.284 371 G HA2 -0.310 3.650 3.960 0.000 0.000 0.247 371 G HA3 -0.310 3.650 3.960 0.000 0.000 0.247 371 G C 0.534 175.422 174.900 -0.021 0.000 1.012 371 G CA 0.560 45.615 45.100 -0.075 0.000 0.618 371 G HN 0.329 nan 8.290 nan 0.000 0.521 372 V N -2.177 117.736 119.914 -0.001 0.000 2.914 372 V HA 0.921 5.041 4.120 0.000 0.000 0.314 372 V C -2.378 173.833 176.094 0.195 0.000 1.084 372 V CA -2.150 60.204 62.300 0.091 0.000 0.963 372 V CB 2.281 34.164 31.823 0.100 0.000 1.025 372 V HN 0.191 nan 8.190 nan 0.000 0.432 373 P HA 0.382 nan 4.420 nan 0.000 0.276 373 P C -0.278 177.161 177.300 0.232 0.000 1.252 373 P CA -0.514 62.734 63.100 0.246 0.000 0.802 373 P CB 1.101 32.907 31.700 0.176 0.000 1.035 374 L N 0.861 122.108 121.223 0.039 0.000 2.483 374 L HA 0.081 4.421 4.340 0.000 0.000 0.275 374 L C 1.637 178.487 176.870 -0.033 0.000 1.220 374 L CA 0.180 54.889 54.840 -0.218 0.000 0.833 374 L CB -0.133 41.654 42.059 -0.453 0.000 1.102 374 L HN 0.521 nan 8.230 nan 0.000 0.490 375 T N -1.420 113.116 114.554 -0.030 0.000 2.813 375 T HA 0.014 4.364 4.350 0.000 0.000 0.297 375 T C 0.932 175.643 174.700 0.019 0.000 1.036 375 T CA -0.296 61.849 62.100 0.074 0.000 1.044 375 T CB 0.425 69.323 68.868 0.051 0.000 0.993 375 T HN 0.421 nan 8.240 nan 0.000 0.535 376 F N 1.546 121.493 119.950 -0.005 0.000 2.126 376 F HA -0.016 4.511 4.527 0.000 0.000 0.299 376 F C 2.628 178.387 175.800 -0.069 0.000 1.096 376 F CA 1.750 59.733 58.000 -0.029 0.000 1.255 376 F CB -1.011 37.965 39.000 -0.039 0.000 0.997 376 F HN 0.772 nan 8.300 nan 0.000 0.479 377 A N -0.117 122.639 122.820 -0.106 0.000 1.933 377 A HA -0.067 4.253 4.320 0.000 0.000 0.218 377 A C 2.498 179.907 177.584 -0.292 0.000 1.175 377 A CA 1.650 53.566 52.037 -0.202 0.000 0.628 377 A CB -1.719 17.233 19.000 -0.080 0.000 0.814 377 A HN 0.477 nan 8.150 nan 0.000 0.444 378 G N -0.493 108.165 108.800 -0.237 0.000 2.422 378 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 378 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 378 G C 1.658 176.389 174.900 -0.281 0.000 1.140 378 G CA 0.963 45.910 45.100 -0.254 0.000 0.775 378 G HN 0.572 nan 8.290 nan 0.000 0.545 379 K N -0.117 120.089 120.400 -0.322 0.000 2.097 379 K HA 0.080 4.400 4.320 0.000 0.000 0.205 379 K C 2.376 178.857 176.600 -0.197 0.000 1.050 379 K CA 0.791 56.933 56.287 -0.243 0.000 0.938 379 K CB -0.182 32.136 32.500 -0.304 0.000 0.718 379 K HN 0.327 nan 8.250 nan 0.000 0.442 380 I N 1.266 121.571 120.570 -0.441 0.000 2.252 380 I HA -0.255 3.915 4.170 0.000 0.000 0.245 380 I C 2.210 178.116 176.117 -0.353 0.000 1.102 380 I CA 0.883 61.930 61.300 -0.423 0.000 1.385 380 I CB -0.333 37.256 38.000 -0.686 0.000 1.064 380 I HN 0.174 nan 8.210 nan 0.000 0.414 381 N N 1.148 119.629 118.700 -0.365 0.000 2.120 381 N HA -0.173 4.567 4.740 0.000 0.000 0.188 381 N C 1.981 177.424 175.510 -0.111 0.000 1.024 381 N CA 1.417 54.314 53.050 -0.255 0.000 0.852 381 N CB 0.004 38.364 38.487 -0.212 0.000 1.003 381 N HN 0.080 nan 8.380 nan 0.000 0.424 382 R N -0.061 120.392 120.500 -0.078 0.000 2.092 382 R HA -0.067 4.273 4.340 0.000 0.000 0.231 382 R C 1.953 178.280 176.300 0.044 0.000 1.119 382 R CA 0.534 56.636 56.100 0.004 0.000 0.970 382 R CB -0.984 29.331 30.300 0.025 0.000 0.864 382 R HN 0.314 nan 8.270 nan 0.000 0.440 383 L N 0.842 122.084 121.223 0.031 0.000 2.056 383 L HA -0.036 4.304 4.340 0.000 0.000 0.207 383 L C 2.247 179.074 176.870 -0.071 0.000 1.078 383 L CA 1.885 56.633 54.840 -0.154 0.000 0.749 383 L CB -0.706 41.180 42.059 -0.288 0.000 0.901 383 L HN 0.115 nan 8.230 nan 0.000 0.433 384 A N -0.454 122.420 122.820 0.089 0.000 1.933 384 A HA -0.176 4.144 4.320 0.000 0.000 0.218 384 A C 2.261 179.910 177.584 0.109 0.000 1.175 384 A CA 2.036 54.216 52.037 0.238 0.000 0.628 384 A CB -0.852 18.314 19.000 0.276 0.000 0.814 384 A HN 0.502 nan 8.150 nan 0.000 0.444 385 I N -1.281 119.318 120.570 0.047 0.000 2.315 385 I HA -0.237 3.933 4.170 0.000 0.000 0.248 385 I C 2.695 178.816 176.117 0.006 0.000 1.117 385 I CA 1.357 62.676 61.300 0.031 0.000 1.404 385 I CB -0.173 37.836 38.000 0.015 0.000 1.071 385 I HN 0.376 nan 8.210 nan 0.000 0.419 386 M N -0.140 119.443 119.600 -0.028 0.000 2.156 386 M HA -0.151 4.329 4.480 0.000 0.000 0.264 386 M C 2.259 178.556 176.300 -0.004 0.000 1.067 386 M CA 1.445 56.706 55.300 -0.065 0.000 1.131 386 M CB 0.120 32.611 32.600 -0.183 0.000 1.368 386 M HN 0.046 nan 8.290 nan 0.000 0.416 387 V N 0.093 119.998 119.914 -0.016 0.000 2.358 387 V HA -0.240 3.880 4.120 0.000 0.000 0.246 387 V C 2.162 178.254 176.094 -0.003 0.000 1.047 387 V CA 1.713 63.985 62.300 -0.047 0.000 1.035 387 V CB -0.715 30.868 31.823 -0.400 0.000 0.658 387 V HN 0.448 nan 8.190 nan 0.000 0.452 388 R N 0.091 120.610 120.500 0.031 0.000 2.148 388 R HA -0.045 4.296 4.340 0.000 0.000 0.223 388 R C 2.363 178.683 176.300 0.034 0.000 1.088 388 R CA 1.141 57.272 56.100 0.051 0.000 0.985 388 R CB -0.548 29.800 30.300 0.079 0.000 0.880 388 R HN 0.591 nan 8.270 nan 0.000 0.451 389 G N 0.774 109.589 108.800 0.025 0.000 2.421 389 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 389 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 389 G C 1.196 176.107 174.900 0.019 0.000 1.143 389 G CA 0.238 45.348 45.100 0.017 0.000 0.784 389 G HN 0.220 nan 8.290 nan 0.000 0.541 390 N N 0.091 118.809 118.700 0.031 0.000 2.409 390 N HA 0.017 4.757 4.740 0.000 0.000 0.179 390 N C 1.803 177.327 175.510 0.022 0.000 1.032 390 N CA 0.280 53.352 53.050 0.037 0.000 0.898 390 N CB 0.037 38.572 38.487 0.080 0.000 0.971 390 N HN 0.143 nan 8.380 nan 0.000 0.441 391 L N 0.409 121.643 121.223 0.018 0.000 2.291 391 L HA 0.123 4.463 4.340 0.000 0.000 0.214 391 L C 1.037 177.915 176.870 0.014 0.000 1.120 391 L CA 0.466 55.314 54.840 0.013 0.000 0.799 391 L CB -0.444 41.625 42.059 0.017 0.000 0.925 391 L HN -0.009 nan 8.230 nan 0.000 0.446 400 A N 2.882 125.660 122.820 -0.070 0.000 2.301 400 A HA 0.879 5.199 4.320 0.000 0.000 0.312 400 A C -0.959 176.534 177.584 -0.151 0.000 1.182 400 A CA -0.364 51.623 52.037 -0.083 0.000 0.826 400 A CB 0.804 19.761 19.000 -0.072 0.000 1.134 400 A HN 0.530 nan 8.150 nan 0.000 0.501 401 L N 3.907 125.058 121.223 -0.119 0.000 2.309 401 L HA 0.467 4.807 4.340 0.000 0.000 0.282 401 L C -1.856 174.922 176.870 -0.153 0.000 1.036 401 L CA -1.778 52.971 54.840 -0.152 0.000 0.806 401 L CB 1.436 43.490 42.059 -0.009 0.000 1.220 401 L HN 0.533 nan 8.230 nan 0.000 0.429 402 P HA 0.177 nan 4.420 nan 0.000 0.274 402 P C -1.243 176.126 177.300 0.114 0.000 1.246 402 P CA -0.458 62.533 63.100 -0.181 0.000 0.795 402 P CB 1.569 33.019 31.700 -0.418 0.000 1.006 403 L N 2.086 123.374 121.223 0.109 0.000 2.406 403 L HA 0.497 4.837 4.340 0.000 0.000 0.272 403 L C -1.151 175.826 176.870 0.178 0.000 0.980 403 L CA -0.857 54.081 54.840 0.162 0.000 0.831 403 L CB 1.275 43.403 42.059 0.115 0.000 1.253 403 L HN 0.226 nan 8.230 nan 0.000 0.406 404 L N 4.880 126.236 121.223 0.222 0.000 2.317 404 L HA 0.961 5.301 4.340 0.000 0.000 0.281 404 L C -0.625 176.393 176.870 0.246 0.000 1.024 404 L CA 0.017 55.000 54.840 0.239 0.000 0.810 404 L CB 1.636 43.851 42.059 0.259 0.000 1.240 404 L HN 0.784 nan 8.230 nan 0.000 0.427 405 A N 3.172 126.143 122.820 0.252 0.000 2.371 405 A HA 0.951 5.271 4.320 0.000 0.000 0.311 405 A C -0.408 177.344 177.584 0.281 0.000 1.068 405 A CA 0.123 52.295 52.037 0.225 0.000 0.744 405 A CB 1.451 20.560 19.000 0.181 0.000 1.239 405 A HN 0.982 nan 8.150 nan 0.000 0.435 406 G N -0.621 108.325 108.800 0.242 0.000 2.608 406 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 406 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 406 G C -2.189 172.757 174.900 0.076 0.000 1.425 406 G CA -0.418 44.851 45.100 0.282 0.000 0.787 406 G HN 1.041 nan 8.290 nan 0.000 0.484 407 Y N 0.911 121.204 120.300 -0.011 0.000 2.338 407 Y HA 0.510 5.060 4.550 0.000 0.000 0.333 407 Y C -0.840 174.906 175.900 -0.256 0.000 0.968 407 Y CA -0.958 57.066 58.100 -0.127 0.000 1.123 407 Y CB 2.149 40.649 38.460 0.067 0.000 1.165 407 Y HN 0.466 nan 8.280 nan 0.000 0.452 408 D N 5.821 125.771 120.400 -0.750 0.000 2.374 408 D HA 0.020 4.660 4.640 0.000 0.000 0.240 408 D C 0.818 176.756 176.300 -0.604 0.000 1.229 408 D CA 0.277 53.936 54.000 -0.567 0.000 0.895 408 D CB 0.673 41.166 40.800 -0.511 0.000 1.046 408 D HN 0.751 nan 8.370 nan 0.000 0.498 409 I N 3.593 123.838 120.570 -0.541 0.000 2.614 409 I HA -0.167 4.003 4.170 0.000 0.000 0.258 409 I C 1.146 176.991 176.117 -0.453 0.000 1.189 409 I CA 1.394 62.365 61.300 -0.549 0.000 1.462 409 I CB -0.174 37.341 38.000 -0.809 0.000 1.092 409 I HN 0.482 nan 8.210 nan 0.000 0.442 410 H N -0.339 118.641 119.070 -0.151 0.000 2.551 410 H HA 0.499 5.055 4.556 0.000 0.000 0.271 410 H C 0.962 176.230 175.328 -0.101 0.000 0.984 410 H CA 0.077 56.069 56.048 -0.093 0.000 1.164 410 H CB 0.022 29.753 29.762 -0.051 0.000 1.437 410 H HN 0.284 nan 8.280 nan 0.000 0.550 411 A N 0.929 123.693 122.820 -0.094 0.000 2.407 411 A HA 0.147 4.467 4.320 0.000 0.000 0.248 411 A C 1.631 179.169 177.584 -0.076 0.000 1.082 411 A CA 0.177 52.148 52.037 -0.109 0.000 0.785 411 A CB 0.334 19.201 19.000 -0.222 0.000 1.020 411 A HN 0.489 nan 8.150 nan 0.000 0.489 412 S N 0.711 116.381 115.700 -0.049 0.000 2.368 412 S HA -0.105 4.365 4.470 0.000 0.000 0.224 412 S C 0.525 175.105 174.600 -0.034 0.000 1.029 412 S CA 1.326 59.509 58.200 -0.029 0.000 0.988 412 S CB -0.270 62.920 63.200 -0.018 0.000 0.838 412 S HN 0.761 nan 8.310 nan 0.000 0.462 413 D N 2.547 122.916 120.400 -0.052 0.000 2.412 413 D HA 0.438 5.078 4.640 0.000 0.000 0.224 413 D C -2.093 174.167 176.300 -0.067 0.000 1.093 413 D CA -2.652 51.323 54.000 -0.043 0.000 0.850 413 D CB 1.618 42.396 40.800 -0.037 0.000 1.046 413 D HN 0.001 nan 8.370 nan 0.000 0.507 414 P HA -0.107 nan 4.420 nan 0.000 0.222 414 P C 1.199 178.530 177.300 0.052 0.000 1.147 414 P CA 0.690 63.798 63.100 0.014 0.000 0.790 414 P CB 0.365 32.123 31.700 0.097 0.000 0.780 415 Q N -0.445 119.370 119.800 0.025 0.000 2.172 415 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 415 Q C 1.524 177.521 176.000 -0.006 0.000 0.964 415 Q CA 1.632 57.454 55.803 0.033 0.000 0.855 415 Q CB -0.474 28.282 28.738 0.029 0.000 0.918 415 Q HN 0.359 nan 8.270 nan 0.000 0.444 416 S N -1.538 114.131 115.700 -0.053 0.000 2.601 416 S HA 0.448 4.918 4.470 0.000 0.000 0.244 416 S C 1.244 175.737 174.600 -0.178 0.000 1.001 416 S CA 0.149 58.300 58.200 -0.082 0.000 0.984 416 S CB 0.716 63.884 63.200 -0.053 0.000 0.842 416 S HN 0.220 nan 8.310 nan 0.000 0.474 417 A N 1.225 123.872 122.820 -0.287 0.000 2.235 417 A HA 0.499 4.819 4.320 0.000 0.000 0.208 417 A C 1.311 178.509 177.584 -0.644 0.000 1.172 417 A CA 0.306 51.985 52.037 -0.597 0.000 0.786 417 A CB -0.860 17.517 19.000 -1.039 0.000 0.804 417 A HN 0.659 nan 8.150 nan 0.000 0.479 418 G N 0.073 108.685 108.800 -0.313 0.000 2.442 418 G HA2 0.474 4.434 3.960 0.000 0.000 0.249 418 G HA3 0.474 4.434 3.960 0.000 0.000 0.249 418 G C -0.134 174.628 174.900 -0.229 0.000 1.263 418 G CA -0.450 44.545 45.100 -0.175 0.000 0.846 418 G HN 0.261 nan 8.290 nan 0.000 0.555 419 R N 1.157 121.514 120.500 -0.240 0.000 2.686 419 R HA 0.492 4.832 4.340 0.000 0.000 0.283 419 R C -1.023 175.270 176.300 -0.011 0.000 0.978 419 R CA -0.759 55.208 56.100 -0.222 0.000 0.897 419 R CB 2.305 32.229 30.300 -0.627 0.000 1.192 419 R HN 0.465 nan 8.270 nan 0.000 0.457 420 I N 1.865 122.466 120.570 0.051 0.000 2.466 420 I HA 0.419 4.589 4.170 0.000 0.000 0.289 420 I C -0.657 175.536 176.117 0.127 0.000 1.026 420 I CA -1.043 60.318 61.300 0.101 0.000 1.078 420 I CB 2.438 40.473 38.000 0.059 0.000 1.249 420 I HN 0.094 nan 8.210 nan 0.000 0.429 421 V N 4.788 124.799 119.914 0.161 0.000 2.577 421 V HA 0.532 4.652 4.120 0.000 0.000 0.303 421 V C -0.124 176.015 176.094 0.076 0.000 1.042 421 V CA -0.464 61.910 62.300 0.123 0.000 0.872 421 V CB 1.836 33.761 31.823 0.168 0.000 0.998 421 V HN 0.875 nan 8.190 nan 0.000 0.423 422 S N 3.804 119.476 115.700 -0.047 0.000 2.715 422 S HA 0.907 5.377 4.470 0.000 0.000 0.307 422 S C -1.130 173.299 174.600 -0.285 0.000 1.119 422 S CA -0.699 57.495 58.200 -0.011 0.000 0.937 422 S CB 2.123 65.338 63.200 0.025 0.000 1.150 422 S HN 0.315 nan 8.310 nan 0.000 0.521 423 F N 0.862 120.834 119.950 0.036 0.000 2.556 423 F HA 0.455 4.982 4.527 0.000 0.000 0.314 423 F C -0.160 175.640 175.800 -0.000 0.000 1.106 423 F CA -0.662 57.358 58.000 0.033 0.000 0.911 423 F CB 1.929 40.941 39.000 0.021 0.000 1.190 423 F HN 0.790 nan 8.300 nan 0.000 0.448 424 D N 1.298 121.775 120.400 0.127 0.000 2.437 424 D HA 0.466 5.106 4.640 0.000 0.000 0.259 424 D C 1.032 177.380 176.300 0.079 0.000 1.118 424 D CA -0.446 53.592 54.000 0.064 0.000 1.017 424 D CB 0.696 41.498 40.800 0.002 0.000 1.120 424 D HN 0.531 nan 8.370 nan 0.000 0.541 425 A N 0.164 123.007 122.820 0.039 0.000 1.958 425 A HA -0.077 4.243 4.320 0.000 0.000 0.221 425 A C 2.066 179.673 177.584 0.038 0.000 1.178 425 A CA 2.472 54.527 52.037 0.030 0.000 0.642 425 A CB -1.392 17.615 19.000 0.011 0.000 0.816 425 A HN 0.753 nan 8.150 nan 0.000 0.453 426 A N -1.912 120.933 122.820 0.041 0.000 2.235 426 A HA 0.411 4.731 4.320 0.000 0.000 0.208 426 A C 1.725 179.358 177.584 0.083 0.000 1.172 426 A CA 1.165 53.229 52.037 0.045 0.000 0.786 426 A CB -1.056 17.960 19.000 0.026 0.000 0.804 426 A HN 2.015 nan 8.150 nan 0.000 0.479 427 G N -1.726 107.153 108.800 0.132 0.000 2.137 427 G HA2 -0.014 3.946 3.960 0.000 0.000 0.237 427 G HA3 -0.014 3.946 3.960 0.000 0.000 0.237 427 G C 0.505 175.616 174.900 0.352 0.000 1.002 427 G CA 0.123 45.360 45.100 0.228 0.000 0.702 427 G HN 1.394 nan 8.290 nan 0.000 0.515 428 G N 0.358 109.293 108.800 0.225 0.000 2.325 428 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 0.746 175.597 174.900 -0.082 0.000 1.134 428 G CA -0.209 44.948 45.100 0.096 0.000 0.876 428 G HN 0.886 nan 8.290 nan 0.000 0.452 429 W N 2.295 123.410 121.300 -0.308 0.000 2.093 429 W HA 0.551 5.211 4.660 -0.000 0.000 0.352 429 W C -0.661 175.623 176.519 -0.391 0.000 1.294 429 W CA -0.967 55.953 57.345 -0.708 0.000 1.290 429 W CB 0.448 29.533 29.460 -0.625 0.000 1.149 429 W HN 0.459 nan 8.180 nan 0.000 0.606 430 N N 1.329 119.912 118.700 -0.195 0.000 2.600 430 N HA 0.276 5.017 4.740 0.000 0.000 0.272 430 N C -1.988 173.522 175.510 0.000 0.000 1.095 430 N CA -0.518 52.416 53.050 -0.193 0.000 0.993 430 N CB 1.262 39.615 38.487 -0.223 0.000 1.603 430 N HN 0.440 nan 8.380 nan 0.000 0.526 431 I N 2.208 122.815 120.570 0.062 0.000 2.337 431 I HA 0.194 4.364 4.170 0.000 0.000 0.291 431 I C 0.310 176.425 176.117 -0.003 0.000 1.046 431 I CA -0.541 60.817 61.300 0.097 0.000 1.324 431 I CB 0.843 38.949 38.000 0.176 0.000 1.409 431 I HN 0.417 nan 8.210 nan 0.000 0.494 432 E N 6.259 126.447 120.200 -0.021 0.000 2.344 432 E HA 0.065 4.415 4.350 0.000 0.000 0.270 432 E C 0.439 176.988 176.600 -0.085 0.000 1.021 432 E CA 0.128 56.481 56.400 -0.078 0.000 0.887 432 E CB 1.192 30.830 29.700 -0.102 0.000 0.997 432 E HN 0.441 nan 8.360 nan 0.000 0.429 433 E N 1.884 122.017 120.200 -0.112 0.000 2.473 433 E HA -0.011 4.339 4.350 0.000 0.000 0.204 433 E C 0.761 177.275 176.600 -0.144 0.000 0.994 433 E CA 0.046 56.387 56.400 -0.099 0.000 0.945 433 E CB 0.523 30.180 29.700 -0.071 0.000 0.990 433 E HN 0.406 nan 8.360 nan 0.000 0.493 434 E N 0.173 120.222 120.200 -0.250 0.000 2.268 434 E HA -0.088 4.262 4.350 0.000 0.000 0.195 434 E C 1.359 177.657 176.600 -0.503 0.000 0.995 434 E CA 1.059 57.218 56.400 -0.401 0.000 0.836 434 E CB 0.235 29.554 29.700 -0.635 0.000 0.763 434 E HN 0.405 nan 8.360 nan 0.000 0.491 435 G N 0.253 108.819 108.800 -0.390 0.000 2.238 435 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 435 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 435 G C 0.067 174.790 174.900 -0.294 0.000 0.996 435 G CA 0.221 45.146 45.100 -0.293 0.000 0.632 435 G HN 0.303 nan 8.290 nan 0.000 0.503 436 Y N -1.319 118.785 120.300 -0.326 0.000 2.625 436 Y HA 0.892 5.442 4.550 -0.000 0.000 0.338 436 Y C -0.634 175.200 175.900 -0.110 0.000 1.123 436 Y CA -1.263 56.716 58.100 -0.202 0.000 1.046 436 Y CB 1.175 39.475 38.460 -0.267 0.000 1.299 436 Y HN 0.428 nan 8.280 nan 0.000 0.464 437 Q N 1.284 121.177 119.800 0.155 0.000 2.578 437 Q HA 0.856 5.196 4.340 0.000 0.000 0.284 437 Q C -2.133 173.944 176.000 0.129 0.000 0.960 437 Q CA -0.230 55.632 55.803 0.098 0.000 0.809 437 Q CB 2.519 31.271 28.738 0.022 0.000 1.462 437 Q HN 1.358 nan 8.270 nan 0.000 0.392 438 A N 0.941 123.819 122.820 0.097 0.000 2.549 438 A HA 0.832 5.152 4.320 0.000 0.000 0.297 438 A C -1.347 176.270 177.584 0.056 0.000 1.061 438 A CA -0.024 52.062 52.037 0.082 0.000 0.690 438 A CB 1.321 20.372 19.000 0.085 0.000 1.287 438 A HN 1.259 nan 8.150 nan 0.000 0.402 439 V N -0.837 119.108 119.914 0.053 0.000 2.914 439 V HA 1.042 5.162 4.120 0.000 0.000 0.314 439 V C 0.296 176.410 176.094 0.033 0.000 1.084 439 V CA 0.089 62.412 62.300 0.037 0.000 0.963 439 V CB 0.943 32.790 31.823 0.039 0.000 1.025 439 V HN 2.895 nan 8.190 nan 0.000 0.432 440 G N 2.368 111.180 108.800 0.021 0.000 2.434 440 G HA2 0.098 4.058 3.960 0.000 0.000 0.671 440 G HA3 0.098 4.058 3.960 0.000 0.000 0.671 440 G C 0.494 175.408 174.900 0.024 0.000 1.280 440 G CA 0.319 45.432 45.100 0.022 0.000 0.975 440 G HN 2.263 nan 8.290 nan 0.000 0.510 441 S N -1.241 114.479 115.700 0.034 0.000 2.500 441 S HA 0.232 4.702 4.470 0.000 0.000 0.239 441 S C 1.889 176.545 174.600 0.094 0.000 0.989 441 S CA 1.807 60.035 58.200 0.047 0.000 0.951 441 S CB 0.131 63.362 63.200 0.051 0.000 0.759 441 S HN 2.167 nan 8.310 nan 0.000 0.523 442 G N 0.884 109.754 108.800 0.117 0.000 3.519 442 G HA2 0.294 4.254 3.960 0.000 0.000 0.269 442 G HA3 0.294 4.254 3.960 0.000 0.000 0.269 442 G C 1.130 176.121 174.900 0.151 0.000 1.028 442 G CA 0.278 45.522 45.100 0.239 0.000 0.809 442 G HN 0.571 nan 8.290 nan 0.000 0.521 443 S N 0.803 116.528 115.700 0.043 0.000 2.370 443 S HA -0.149 4.321 4.470 0.000 0.000 0.226 443 S C 2.174 176.754 174.600 -0.033 0.000 1.033 443 S CA 0.916 59.126 58.200 0.015 0.000 1.011 443 S CB -0.291 62.911 63.200 0.004 0.000 0.852 443 S HN 0.114 nan 8.310 nan 0.000 0.457 444 L N 0.680 121.796 121.223 -0.179 0.000 2.017 444 L HA 0.066 4.406 4.340 0.000 0.000 0.208 444 L C 2.419 179.181 176.870 -0.180 0.000 1.073 444 L CA 1.553 56.238 54.840 -0.257 0.000 0.745 444 L CB -1.322 40.447 42.059 -0.484 0.000 0.894 444 L HN 0.237 nan 8.230 nan 0.000 0.432 445 F N -0.505 119.452 119.950 0.012 0.000 2.134 445 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 445 F C 2.474 178.278 175.800 0.007 0.000 1.097 445 F CA 1.063 59.068 58.000 0.007 0.000 1.264 445 F CB -1.436 37.563 39.000 -0.002 0.000 1.001 445 F HN 0.068 nan 8.300 nan 0.000 0.479 446 A N -0.156 122.779 122.820 0.193 0.000 1.898 446 A HA -0.168 4.152 4.320 0.000 0.000 0.216 446 A C 2.269 179.879 177.584 0.043 0.000 1.181 446 A CA 1.499 53.601 52.037 0.107 0.000 0.620 446 A CB -0.615 18.443 19.000 0.097 0.000 0.819 446 A HN 0.305 nan 8.150 nan 0.000 0.442 447 K N -0.182 120.251 120.400 0.054 0.000 2.057 447 K HA -0.062 4.258 4.320 0.000 0.000 0.206 447 K C 2.274 178.885 176.600 0.019 0.000 1.050 447 K CA 1.455 57.783 56.287 0.069 0.000 0.935 447 K CB -0.138 32.443 32.500 0.136 0.000 0.715 447 K HN 0.435 nan 8.250 nan 0.000 0.439 448 S N 0.252 115.974 115.700 0.036 0.000 2.423 448 S HA -0.104 4.366 4.470 0.000 0.000 0.231 448 S C 1.935 176.545 174.600 0.017 0.000 1.014 448 S CA 1.100 59.324 58.200 0.040 0.000 0.965 448 S CB -0.036 63.201 63.200 0.062 0.000 0.785 448 S HN 0.285 nan 8.310 nan 0.000 0.495 449 S N 1.345 117.054 115.700 0.015 0.000 2.357 449 S HA 0.057 4.527 4.470 0.000 0.000 0.221 449 S C 1.896 176.449 174.600 -0.078 0.000 1.031 449 S CA 0.840 59.042 58.200 0.004 0.000 0.982 449 S CB -0.293 62.932 63.200 0.042 0.000 0.853 449 S HN 0.428 nan 8.310 nan 0.000 0.458 450 M N 1.010 120.486 119.600 -0.207 0.000 2.213 450 M HA -0.081 4.399 4.480 0.000 0.000 0.263 450 M C 2.299 178.299 176.300 -0.500 0.000 1.062 450 M CA 1.300 56.337 55.300 -0.438 0.000 1.105 450 M CB -0.319 31.782 32.600 -0.832 0.000 1.385 450 M HN 0.302 nan 8.290 nan 0.000 0.417 451 K N 0.573 120.754 120.400 -0.365 0.000 2.063 451 K HA -0.177 4.143 4.320 0.000 0.000 0.208 451 K C 1.821 178.437 176.600 0.026 0.000 1.048 451 K CA 1.238 57.489 56.287 -0.061 0.000 0.928 451 K CB 0.160 32.701 32.500 0.068 0.000 0.713 451 K HN 0.130 nan 8.250 nan 0.000 0.442 452 K N 0.249 120.651 120.400 0.002 0.000 2.305 452 K HA 0.015 4.336 4.320 0.000 0.000 0.199 452 K C 1.828 178.447 176.600 0.031 0.000 1.047 452 K CA 0.665 56.969 56.287 0.029 0.000 0.976 452 K CB 0.279 32.793 32.500 0.024 0.000 0.765 452 K HN 0.251 nan 8.250 nan 0.000 0.474 453 L N -0.927 120.307 121.223 0.017 0.000 2.616 453 L HA 0.093 4.434 4.340 0.000 0.000 0.229 453 L C 1.860 178.771 176.870 0.067 0.000 1.110 453 L CA -0.069 54.787 54.840 0.027 0.000 0.884 453 L CB -0.200 41.865 42.059 0.009 0.000 1.115 453 L HN -0.045 nan 8.230 nan 0.000 0.481 454 Y N 1.739 122.007 120.300 -0.055 0.000 2.315 454 Y HA -0.293 4.258 4.550 0.000 0.000 0.288 454 Y C 2.816 178.742 175.900 0.044 0.000 1.154 454 Y CA 1.295 59.398 58.100 0.004 0.000 1.229 454 Y CB -0.187 38.315 38.460 0.071 0.000 0.980 454 Y HN 0.296 nan 8.280 nan 0.000 0.540 455 S N -0.967 114.733 115.700 -0.001 0.000 2.447 455 S HA -0.217 4.253 4.470 0.000 0.000 0.233 455 S C 1.594 176.136 174.600 -0.097 0.000 1.006 455 S CA 1.231 59.394 58.200 -0.062 0.000 0.957 455 S CB -0.461 62.743 63.200 0.006 0.000 0.773 455 S HN 0.649 nan 8.310 nan 0.000 0.507 456 Q N 0.623 120.375 119.800 -0.080 0.000 2.451 456 Q HA 0.205 4.545 4.340 0.000 0.000 0.206 456 Q C -0.364 175.578 176.000 -0.098 0.000 0.947 456 Q CA 0.128 55.890 55.803 -0.069 0.000 0.937 456 Q CB 0.161 28.876 28.738 -0.039 0.000 1.025 456 Q HN 0.406 nan 8.270 nan 0.000 0.511 457 V N 1.965 121.772 119.914 -0.177 0.000 2.387 457 V HA 0.028 4.148 4.120 0.000 0.000 0.260 457 V C 1.038 177.045 176.094 -0.144 0.000 1.054 457 V CA 0.681 62.878 62.300 -0.172 0.000 0.967 457 V CB 0.731 32.409 31.823 -0.242 0.000 1.036 457 V HN 0.352 nan 8.190 nan 0.000 0.481 458 T N -0.239 114.271 114.554 -0.072 0.000 2.958 458 T HA 0.291 4.641 4.350 0.000 0.000 0.256 458 T C 0.116 174.822 174.700 0.010 0.000 0.983 458 T CA 0.355 62.434 62.100 -0.035 0.000 0.924 458 T CB 0.293 69.138 68.868 -0.037 0.000 1.136 458 T HN 0.712 nan 8.240 nan 0.000 0.506 459 D N -1.103 119.284 120.400 -0.022 0.000 2.779 459 D HA 0.477 5.117 4.640 0.000 0.000 0.331 459 D C 1.315 177.381 176.300 -0.390 0.000 1.331 459 D CA -0.345 53.617 54.000 -0.063 0.000 0.866 459 D CB 0.209 40.967 40.800 -0.070 0.000 1.409 459 D HN -0.062 nan 8.370 nan 0.000 0.486 460 G N -0.749 107.615 108.800 -0.728 0.000 2.442 460 G HA2 -0.241 3.720 3.960 0.000 0.000 0.219 460 G HA3 -0.241 3.720 3.960 0.000 0.000 0.219 460 G C 0.714 175.323 174.900 -0.484 0.000 1.141 460 G CA 1.181 45.636 45.100 -1.074 0.000 0.763 460 G HN 0.577 nan 8.290 nan 0.000 0.554 461 D N 0.327 120.561 120.400 -0.277 0.000 2.162 461 D HA -0.020 4.620 4.640 0.000 0.000 0.203 461 D C 2.651 178.874 176.300 -0.128 0.000 0.967 461 D CA 0.835 54.737 54.000 -0.164 0.000 0.840 461 D CB -0.159 40.571 40.800 -0.117 0.000 0.972 461 D HN 0.231 nan 8.370 nan 0.000 0.482 462 S N 0.350 115.974 115.700 -0.128 0.000 2.356 462 S HA -0.090 4.380 4.470 0.000 0.000 0.223 462 S C 2.081 176.643 174.600 -0.063 0.000 1.032 462 S CA 1.382 59.531 58.200 -0.085 0.000 1.005 462 S CB -0.457 62.693 63.200 -0.082 0.000 0.867 462 S HN 0.394 nan 8.310 nan 0.000 0.449 463 G N 1.369 110.117 108.800 -0.086 0.000 2.440 463 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 463 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 463 G C 1.377 176.288 174.900 0.019 0.000 1.154 463 G CA 1.027 46.131 45.100 0.007 0.000 0.767 463 G HN 0.455 nan 8.290 nan 0.000 0.552 464 L N 0.593 121.788 121.223 -0.046 0.000 2.093 464 L HA 0.104 4.444 4.340 0.000 0.000 0.208 464 L C 2.647 179.513 176.870 -0.008 0.000 1.085 464 L CA 1.745 56.574 54.840 -0.018 0.000 0.755 464 L CB -0.499 41.528 42.059 -0.053 0.000 0.904 464 L HN 0.157 nan 8.230 nan 0.000 0.435 465 R N -0.642 119.842 120.500 -0.026 0.000 2.073 465 R HA -0.118 4.222 4.340 0.000 0.000 0.234 465 R C 2.066 178.367 176.300 0.001 0.000 1.134 465 R CA 2.017 58.103 56.100 -0.023 0.000 0.952 465 R CB -0.527 29.750 30.300 -0.038 0.000 0.850 465 R HN 0.356 nan 8.270 nan 0.000 0.433 466 V N 1.375 121.298 119.914 0.015 0.000 2.407 466 V HA -0.228 3.892 4.120 0.000 0.000 0.248 466 V C 2.594 178.717 176.094 0.049 0.000 1.055 466 V CA 1.830 64.150 62.300 0.035 0.000 1.049 466 V CB -0.813 31.047 31.823 0.061 0.000 0.662 466 V HN 0.486 nan 8.190 nan 0.000 0.455 467 A N -0.290 122.568 122.820 0.063 0.000 1.898 467 A HA -0.134 4.186 4.320 0.000 0.000 0.216 467 A C 2.368 179.995 177.584 0.072 0.000 1.181 467 A CA 1.965 54.046 52.037 0.074 0.000 0.620 467 A CB -0.571 18.481 19.000 0.085 0.000 0.819 467 A HN 0.344 nan 8.150 nan 0.000 0.442 468 V N -0.205 119.746 119.914 0.061 0.000 2.453 468 V HA -0.215 3.905 4.120 0.000 0.000 0.247 468 V C 2.440 178.597 176.094 0.106 0.000 1.048 468 V CA 2.144 64.492 62.300 0.079 0.000 1.049 468 V CB -0.628 31.226 31.823 0.052 0.000 0.672 468 V HN 0.734 nan 8.190 nan 0.000 0.457 469 E N 0.154 120.397 120.200 0.072 0.000 2.150 469 E HA -0.184 4.166 4.350 0.000 0.000 0.193 469 E C 2.240 178.919 176.600 0.131 0.000 0.985 469 E CA 1.167 57.620 56.400 0.088 0.000 0.814 469 E CB -0.178 29.539 29.700 0.028 0.000 0.752 469 E HN 0.585 nan 8.360 nan 0.000 0.466 470 A N 0.700 123.574 122.820 0.090 0.000 1.898 470 A HA -0.132 4.188 4.320 0.000 0.000 0.216 470 A C 2.125 179.770 177.584 0.102 0.000 1.181 470 A CA 0.905 52.989 52.037 0.079 0.000 0.620 470 A CB -0.543 18.483 19.000 0.044 0.000 0.819 470 A HN 0.277 nan 8.150 nan 0.000 0.442 471 L N -2.209 119.079 121.223 0.109 0.000 2.093 471 L HA -0.176 4.164 4.340 0.000 0.000 0.208 471 L C 2.563 179.490 176.870 0.096 0.000 1.085 471 L CA 1.595 56.494 54.840 0.099 0.000 0.755 471 L CB -0.526 41.593 42.059 0.100 0.000 0.904 471 L HN 0.604 nan 8.230 nan 0.000 0.435 472 Y N 0.929 121.247 120.300 0.029 0.000 2.200 472 Y HA -0.277 4.273 4.550 0.000 0.000 0.290 472 Y C 2.348 178.247 175.900 -0.002 0.000 1.137 472 Y CA 1.706 59.816 58.100 0.017 0.000 1.163 472 Y CB -0.083 38.389 38.460 0.020 0.000 0.988 472 Y HN 0.202 nan 8.280 nan 0.000 0.518 473 D N -0.111 120.353 120.400 0.106 0.000 2.178 473 D HA -0.133 4.507 4.640 0.000 0.000 0.202 473 D C 2.202 178.467 176.300 -0.059 0.000 0.974 473 D CA 1.204 55.218 54.000 0.023 0.000 0.841 473 D CB -0.298 40.560 40.800 0.098 0.000 0.953 473 D HN 0.495 nan 8.370 nan 0.000 0.478 474 A N 1.163 123.990 122.820 0.011 0.000 1.898 474 A HA -0.022 4.298 4.320 0.000 0.000 0.216 474 A C 2.325 179.855 177.584 -0.090 0.000 1.181 474 A CA 1.936 54.002 52.037 0.049 0.000 0.620 474 A CB -0.532 18.530 19.000 0.105 0.000 0.819 474 A HN 0.227 nan 8.150 nan 0.000 0.442 475 A N -0.399 122.335 122.820 -0.144 0.000 1.930 475 A HA -0.141 4.179 4.320 0.000 0.000 0.217 475 A C 1.827 179.242 177.584 -0.282 0.000 1.175 475 A CA 1.967 53.884 52.037 -0.199 0.000 0.627 475 A CB -0.569 18.298 19.000 -0.222 0.000 0.815 475 A HN 0.461 nan 8.150 nan 0.000 0.443 476 D N -0.311 119.865 120.400 -0.373 0.000 2.178 476 D HA -0.100 4.540 4.640 0.000 0.000 0.201 476 D C 1.073 177.169 176.300 -0.340 0.000 0.980 476 D CA 1.308 55.092 54.000 -0.360 0.000 0.842 476 D CB -0.027 40.565 40.800 -0.347 0.000 0.948 476 D HN 0.465 nan 8.370 nan 0.000 0.472 477 D N -1.030 119.080 120.400 -0.484 0.000 2.449 477 D HA 0.022 4.662 4.640 0.000 0.000 0.210 477 D C -0.369 175.573 176.300 -0.597 0.000 1.094 477 D CA 0.067 53.626 54.000 -0.734 0.000 0.846 477 D CB 0.739 40.657 40.800 -1.471 0.000 1.003 477 D HN 0.177 nan 8.370 nan 0.000 0.504 478 D N 0.078 120.278 120.400 -0.333 0.000 2.505 478 D HA 0.055 4.695 4.640 0.000 0.000 0.250 478 D C 1.212 177.474 176.300 -0.065 0.000 1.164 478 D CA -0.449 53.505 54.000 -0.077 0.000 0.870 478 D CB 1.532 42.404 40.800 0.119 0.000 1.160 478 D HN -0.200 nan 8.370 nan 0.000 0.549 479 S N 2.556 118.228 115.700 -0.047 0.000 2.469 479 S HA -0.130 4.340 4.470 0.000 0.000 0.238 479 S C 1.790 176.375 174.600 -0.024 0.000 0.998 479 S CA 0.714 58.888 58.200 -0.043 0.000 0.957 479 S CB -0.130 63.050 63.200 -0.033 0.000 0.764 479 S HN 0.457 nan 8.310 nan 0.000 0.514 480 A N 0.731 123.549 122.820 -0.003 0.000 2.169 480 A HA 0.296 4.616 4.320 0.000 0.000 0.212 480 A C 1.066 178.651 177.584 0.002 0.000 1.153 480 A CA 0.436 52.476 52.037 0.005 0.000 0.756 480 A CB -0.320 18.692 19.000 0.019 0.000 0.813 480 A HN 0.459 nan 8.150 nan 0.000 0.471 481 T N 0.589 115.140 114.554 -0.004 0.000 2.795 481 T HA 0.514 4.864 4.350 0.000 0.000 0.282 481 T C 0.327 175.006 174.700 -0.035 0.000 0.980 481 T CA 0.044 62.140 62.100 -0.007 0.000 1.012 481 T CB 1.496 70.369 68.868 0.009 0.000 0.936 481 T HN 0.314 nan 8.240 nan 0.000 0.457 482 G N 1.666 110.449 108.800 -0.029 0.000 2.353 482 G HA2 0.550 4.510 3.960 0.000 0.000 0.284 482 G HA3 0.550 4.510 3.960 0.000 0.000 0.284 482 G C 0.435 175.305 174.900 -0.050 0.000 1.172 482 G CA -0.605 44.468 45.100 -0.045 0.000 0.854 482 G HN 0.860 nan 8.290 nan 0.000 0.485 483 G N 1.437 110.190 108.800 -0.078 0.000 2.557 483 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 483 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 483 G C -2.514 172.370 174.900 -0.026 0.000 1.237 483 G CA -1.111 43.948 45.100 -0.069 0.000 0.978 483 G HN 0.508 nan 8.290 nan 0.000 0.498 484 P HA 0.151 nan 4.420 nan 0.000 0.271 484 P C -0.895 176.314 177.300 -0.152 0.000 1.233 484 P CA -0.053 63.034 63.100 -0.022 0.000 0.764 484 P CB 0.891 32.743 31.700 0.253 0.000 0.825 485 D N 3.539 123.730 120.400 -0.349 0.000 2.411 485 D HA 0.078 4.718 4.640 0.000 0.000 0.225 485 D C 0.734 176.827 176.300 -0.345 0.000 1.156 485 D CA -0.223 53.616 54.000 -0.269 0.000 0.874 485 D CB 0.504 41.169 40.800 -0.226 0.000 1.034 485 D HN 0.031 nan 8.370 nan 0.000 0.502 486 L N 3.940 125.072 121.223 -0.152 0.000 2.217 486 L HA -0.076 4.264 4.340 0.000 0.000 0.211 486 L C 2.293 179.147 176.870 -0.027 0.000 1.107 486 L CA 0.754 55.573 54.840 -0.035 0.000 0.783 486 L CB -0.335 41.760 42.059 0.060 0.000 0.919 486 L HN 0.344 nan 8.230 nan 0.000 0.442 487 V N -0.764 119.120 119.914 -0.050 0.000 2.323 487 V HA -0.203 3.917 4.120 0.000 0.000 0.244 487 V C 2.396 178.466 176.094 -0.041 0.000 1.041 487 V CA 1.552 63.833 62.300 -0.032 0.000 1.025 487 V CB -0.447 31.358 31.823 -0.030 0.000 0.656 487 V HN 0.391 nan 8.190 nan 0.000 0.451 488 R N -0.201 120.252 120.500 -0.079 0.000 2.280 488 R HA 0.259 4.599 4.340 0.000 0.000 0.195 488 R C 1.472 177.722 176.300 -0.082 0.000 0.935 488 R CA 0.648 56.704 56.100 -0.072 0.000 1.033 488 R CB 0.265 30.517 30.300 -0.081 0.000 0.964 488 R HN 0.574 nan 8.270 nan 0.000 0.489 489 G N 2.025 110.740 108.800 -0.143 0.000 2.225 489 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 489 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 489 G C -0.068 174.684 174.900 -0.248 0.000 1.060 489 G CA -0.116 44.927 45.100 -0.096 0.000 0.833 489 G HN 0.224 nan 8.290 nan 0.000 0.498 490 I N -0.263 119.981 120.570 -0.544 0.000 2.354 490 I HA 0.691 4.861 4.170 0.000 0.000 0.292 490 I C -0.027 175.662 176.117 -0.713 0.000 0.989 490 I CA -0.925 60.137 61.300 -0.396 0.000 1.188 490 I CB 1.034 38.910 38.000 -0.207 0.000 1.342 490 I HN -0.020 nan 8.210 nan 0.000 0.457 491 F N 5.498 125.454 119.950 0.011 0.000 2.611 491 F HA 0.578 5.105 4.527 0.000 0.000 0.324 491 F C -2.284 173.523 175.800 0.011 0.000 1.061 491 F CA -2.558 55.451 58.000 0.016 0.000 0.954 491 F CB 0.981 39.989 39.000 0.013 0.000 1.301 491 F HN 0.187 nan 8.300 nan 0.000 0.482 492 P HA 0.104 nan 4.420 nan 0.000 0.267 492 P C -0.549 176.808 177.300 0.096 0.000 1.200 492 P CA -0.077 63.093 63.100 0.118 0.000 0.772 492 P CB 0.390 32.160 31.700 0.118 0.000 0.855 493 T N -0.453 114.128 114.554 0.045 0.000 2.922 493 T HA 0.773 5.123 4.350 0.000 0.000 0.285 493 T C -0.412 174.297 174.700 0.014 0.000 1.005 493 T CA -0.722 61.387 62.100 0.014 0.000 1.061 493 T CB 1.293 70.135 68.868 -0.043 0.000 1.007 493 T HN 0.433 nan 8.240 nan 0.000 0.502 494 A N 1.451 124.277 122.820 0.010 0.000 2.572 494 A HA 0.753 5.073 4.320 0.000 0.000 0.295 494 A C -1.157 176.439 177.584 0.021 0.000 1.072 494 A CA -0.825 51.227 52.037 0.024 0.000 0.691 494 A CB 1.860 20.880 19.000 0.034 0.000 1.291 494 A HN 0.884 nan 8.150 nan 0.000 0.404 495 V N 1.756 121.696 119.914 0.044 0.000 2.709 495 V HA 0.556 4.676 4.120 0.000 0.000 0.308 495 V C -0.732 175.413 176.094 0.084 0.000 1.062 495 V CA -0.280 62.052 62.300 0.053 0.000 0.901 495 V CB 1.801 33.662 31.823 0.064 0.000 1.003 495 V HN 0.755 nan 8.190 nan 0.000 0.425 496 I N 5.060 125.679 120.570 0.081 0.000 2.465 496 I HA 0.567 4.737 4.170 0.000 0.000 0.291 496 I C -0.991 175.190 176.117 0.106 0.000 1.014 496 I CA -0.491 60.885 61.300 0.128 0.000 1.093 496 I CB 2.036 40.097 38.000 0.102 0.000 1.267 496 I HN 0.433 nan 8.210 nan 0.000 0.431 497 I N 5.420 126.072 120.570 0.136 0.000 2.466 497 I HA 0.416 4.586 4.170 0.000 0.000 0.289 497 I C -1.104 175.005 176.117 -0.014 0.000 1.026 497 I CA -0.514 60.828 61.300 0.070 0.000 1.078 497 I CB 1.751 39.834 38.000 0.138 0.000 1.249 497 I HN 0.549 nan 8.210 nan 0.000 0.429 498 D N 4.625 124.914 120.400 -0.184 0.000 2.904 498 D HA 0.456 5.096 4.640 0.000 0.000 0.290 498 D C 0.833 176.643 176.300 -0.817 0.000 1.180 498 D CA -0.516 53.170 54.000 -0.523 0.000 1.065 498 D CB 0.724 41.419 40.800 -0.174 0.000 1.386 498 D HN 0.356 nan 8.370 nan 0.000 0.599 499 A N -0.603 121.743 122.820 -0.790 0.000 2.076 499 A HA -0.134 4.186 4.320 0.000 0.000 0.220 499 A C 1.203 178.799 177.584 0.019 0.000 1.160 499 A CA 1.610 53.435 52.037 -0.353 0.000 0.653 499 A CB -0.750 18.182 19.000 -0.114 0.000 0.801 499 A HN 0.521 nan 8.150 nan 0.000 0.455 500 D N -0.833 119.535 120.400 -0.054 0.000 2.340 500 D HA 0.345 4.985 4.640 0.000 0.000 0.220 500 D C 1.088 177.316 176.300 -0.120 0.000 1.039 500 D CA 1.201 55.183 54.000 -0.030 0.000 0.866 500 D CB 0.224 41.001 40.800 -0.039 0.000 0.913 500 D HN 0.600 nan 8.370 nan 0.000 0.523 501 G N 0.530 109.198 108.800 -0.220 0.000 2.498 501 G HA2 0.113 4.073 3.960 0.000 0.000 0.651 501 G HA3 0.113 4.073 3.960 0.000 0.000 0.651 501 G C -0.842 173.901 174.900 -0.261 0.000 1.284 501 G CA -0.484 44.309 45.100 -0.512 0.000 0.950 501 G HN 0.321 nan 8.290 nan 0.000 0.511 502 A N -0.593 122.084 122.820 -0.239 0.000 2.320 502 A HA 0.840 5.160 4.320 0.000 0.000 0.287 502 A C 0.560 178.111 177.584 -0.054 0.000 1.181 502 A CA 0.354 52.341 52.037 -0.082 0.000 0.831 502 A CB 0.519 19.502 19.000 -0.028 0.000 1.102 502 A HN 2.341 nan 8.150 nan 0.000 0.513 503 V N 0.312 120.214 119.914 -0.019 0.000 2.735 503 V HA 0.509 4.629 4.120 0.000 0.000 0.310 503 V C -0.697 175.400 176.094 0.005 0.000 1.061 503 V CA -1.139 61.154 62.300 -0.012 0.000 0.913 503 V CB 1.925 33.737 31.823 -0.019 0.000 1.005 503 V HN 0.736 nan 8.190 nan 0.000 0.428 504 D N 2.642 123.043 120.400 0.003 0.000 2.348 504 D HA 0.303 4.943 4.640 0.000 0.000 0.253 504 D C -0.019 176.279 176.300 -0.002 0.000 1.161 504 D CA 0.178 54.179 54.000 0.002 0.000 0.876 504 D CB 2.128 42.928 40.800 -0.001 0.000 1.160 504 D HN 0.516 nan 8.370 nan 0.000 0.459 505 V N 5.073 124.986 119.914 -0.001 0.000 2.555 505 V HA 0.100 4.220 4.120 0.000 0.000 0.286 505 V C -1.813 174.274 176.094 -0.012 0.000 1.044 505 V CA -1.235 61.060 62.300 -0.008 0.000 1.026 505 V CB 0.735 32.554 31.823 -0.006 0.000 0.981 505 V HN 0.403 nan 8.190 nan 0.000 0.480 506 P HA 0.061 nan 4.420 nan 0.000 0.268 506 P C 0.915 178.199 177.300 -0.027 0.000 1.205 506 P CA -0.030 63.058 63.100 -0.020 0.000 0.771 506 P CB 0.601 32.285 31.700 -0.027 0.000 0.858 507 E N 1.872 122.066 120.200 -0.011 0.000 2.130 507 E HA -0.237 4.113 4.350 0.000 0.000 0.196 507 E C 1.523 178.075 176.600 -0.080 0.000 0.998 507 E CA 1.796 58.194 56.400 -0.003 0.000 0.806 507 E CB -0.036 29.693 29.700 0.049 0.000 0.738 507 E HN 0.543 nan 8.360 nan 0.000 0.459 508 S N 0.029 115.683 115.700 -0.077 0.000 2.447 508 S HA -0.140 4.330 4.470 0.000 0.000 0.233 508 S C 1.912 176.423 174.600 -0.148 0.000 1.006 508 S CA 0.950 59.081 58.200 -0.116 0.000 0.957 508 S CB -0.083 63.075 63.200 -0.070 0.000 0.773 508 S HN 0.092 nan 8.310 nan 0.000 0.507 509 R N 1.366 121.796 120.500 -0.118 0.000 2.093 509 R HA 0.340 4.680 4.340 0.000 0.000 0.224 509 R C 1.933 178.143 176.300 -0.149 0.000 1.101 509 R CA 1.264 57.296 56.100 -0.114 0.000 0.979 509 R CB -0.860 29.393 30.300 -0.078 0.000 0.877 509 R HN 0.557 nan 8.270 nan 0.000 0.441 510 I N 0.364 120.839 120.570 -0.158 0.000 2.353 510 I HA -0.104 4.066 4.170 0.000 0.000 0.248 510 I C 2.239 178.113 176.117 -0.405 0.000 1.119 510 I CA 1.140 62.338 61.300 -0.170 0.000 1.417 510 I CB -0.328 37.639 38.000 -0.054 0.000 1.078 510 I HN 0.213 nan 8.210 nan 0.000 0.421 511 A N 0.465 122.867 122.820 -0.697 0.000 1.902 511 A HA -0.268 4.052 4.320 0.000 0.000 0.217 511 A C 2.337 179.547 177.584 -0.623 0.000 1.181 511 A CA 1.997 53.250 52.037 -1.307 0.000 0.623 511 A CB -0.640 17.748 19.000 -1.019 0.000 0.818 511 A HN 0.502 nan 8.150 nan 0.000 0.443 512 E N -0.136 119.852 120.200 -0.353 0.000 2.077 512 E HA -0.171 4.179 4.350 0.000 0.000 0.193 512 E C 1.918 178.418 176.600 -0.167 0.000 0.989 512 E CA 1.226 57.502 56.400 -0.207 0.000 0.800 512 E CB -0.231 29.380 29.700 -0.148 0.000 0.746 512 E HN 0.618 nan 8.360 nan 0.000 0.452 513 L N 0.395 121.521 121.223 -0.162 0.000 2.027 513 L HA -0.131 4.209 4.340 0.000 0.000 0.206 513 L C 2.704 179.515 176.870 -0.098 0.000 1.074 513 L CA 1.143 55.916 54.840 -0.111 0.000 0.745 513 L CB -0.476 41.532 42.059 -0.084 0.000 0.898 513 L HN 0.218 nan 8.230 nan 0.000 0.433 514 A N -0.019 122.747 122.820 -0.091 0.000 1.877 514 A HA -0.220 4.100 4.320 0.000 0.000 0.216 514 A C 2.394 179.976 177.584 -0.003 0.000 1.186 514 A CA 1.605 53.648 52.037 0.011 0.000 0.620 514 A CB -0.520 18.602 19.000 0.203 0.000 0.822 514 A HN 0.265 nan 8.150 nan 0.000 0.443 515 R N -0.662 119.820 120.500 -0.029 0.000 2.105 515 R HA -0.115 4.225 4.340 0.000 0.000 0.239 515 R C 2.336 178.606 176.300 -0.049 0.000 1.135 515 R CA 1.357 57.453 56.100 -0.005 0.000 0.967 515 R CB -0.352 29.930 30.300 -0.029 0.000 0.861 515 R HN 0.530 nan 8.270 nan 0.000 0.442 516 A N 0.252 123.025 122.820 -0.079 0.000 1.968 516 A HA -0.069 4.251 4.320 0.000 0.000 0.217 516 A C 2.033 179.546 177.584 -0.119 0.000 1.169 516 A CA 0.943 52.929 52.037 -0.086 0.000 0.638 516 A CB -0.272 18.678 19.000 -0.083 0.000 0.812 516 A HN 0.215 nan 8.150 nan 0.000 0.446 517 I N -0.332 120.136 120.570 -0.169 0.000 2.315 517 I HA -0.227 3.943 4.170 0.000 0.000 0.248 517 I C 2.206 178.113 176.117 -0.350 0.000 1.117 517 I CA 1.053 62.185 61.300 -0.280 0.000 1.404 517 I CB -0.209 37.559 38.000 -0.387 0.000 1.071 517 I HN 0.297 nan 8.210 nan 0.000 0.419 518 I N 0.494 120.896 120.570 -0.280 0.000 2.202 518 I HA -0.271 3.899 4.170 0.000 0.000 0.242 518 I C 2.392 178.456 176.117 -0.088 0.000 1.091 518 I CA 1.541 62.738 61.300 -0.172 0.000 1.368 518 I CB -0.333 37.649 38.000 -0.030 0.000 1.058 518 I HN 0.201 nan 8.210 nan 0.000 0.410 519 E N 0.082 120.241 120.200 -0.069 0.000 2.110 519 E HA -0.222 4.128 4.350 0.000 0.000 0.193 519 E C 2.250 178.820 176.600 -0.051 0.000 0.988 519 E CA 1.488 57.861 56.400 -0.044 0.000 0.804 519 E CB -0.127 29.550 29.700 -0.038 0.000 0.745 519 E HN 0.346 nan 8.360 nan 0.000 0.458 520 S N 0.634 116.289 115.700 -0.075 0.000 2.356 520 S HA -0.145 4.325 4.470 0.000 0.000 0.223 520 S C 1.840 176.407 174.600 -0.055 0.000 1.032 520 S CA 0.942 59.101 58.200 -0.067 0.000 1.005 520 S CB -0.023 63.126 63.200 -0.087 0.000 0.867 520 S HN 0.141 nan 8.310 nan 0.000 0.449 521 R N 1.103 121.561 120.500 -0.070 0.000 2.276 521 R HA 0.251 4.591 4.340 0.000 0.000 0.203 521 R C 1.072 177.369 176.300 -0.006 0.000 1.017 521 R CA 0.086 56.168 56.100 -0.031 0.000 1.010 521 R CB -0.511 29.777 30.300 -0.020 0.000 0.900 521 R HN 0.306 nan 8.270 nan 0.000 0.469 522 S N 0.000 115.693 115.700 -0.012 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.200 58.200 0.000 0.000 1.107 522 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517