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 2fhh_1_X DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.741 174.700 0.068 0.000 1.109 301 T CA 0.000 62.130 62.100 0.051 0.000 1.349 301 T CB 0.000 68.897 68.868 0.049 0.000 0.612 302 T N 2.590 117.187 114.554 0.073 0.000 3.172 302 T HA 0.592 4.942 4.350 0.000 0.000 0.320 302 T C -1.135 173.619 174.700 0.090 0.000 1.085 302 T CA -0.702 61.450 62.100 0.088 0.000 1.052 302 T CB 0.896 69.823 68.868 0.098 0.000 1.107 302 T HN 0.440 nan 8.240 nan 0.000 0.458 303 I N 2.765 123.394 120.570 0.098 0.000 2.509 303 I HA 0.716 4.886 4.170 0.000 0.000 0.293 303 I C -0.349 175.836 176.117 0.113 0.000 1.020 303 I CA -1.202 60.162 61.300 0.107 0.000 1.088 303 I CB 1.706 39.776 38.000 0.115 0.000 1.267 303 I HN 0.420 nan 8.210 nan 0.000 0.430 304 V N 4.588 124.574 119.914 0.119 0.000 2.876 304 V HA 0.918 5.038 4.120 0.000 0.000 0.312 304 V C -0.839 175.334 176.094 0.133 0.000 1.085 304 V CA -0.387 61.989 62.300 0.127 0.000 0.945 304 V CB 2.148 34.048 31.823 0.128 0.000 1.017 304 V HN 0.952 nan 8.190 nan 0.000 0.428 305 A N 6.159 129.061 122.820 0.137 0.000 2.393 305 A HA 0.915 5.235 4.320 0.000 0.000 0.306 305 A C -1.609 176.065 177.584 0.150 0.000 1.050 305 A CA -0.571 51.549 52.037 0.139 0.000 0.724 305 A CB 1.527 20.605 19.000 0.129 0.000 1.248 305 A HN 0.804 nan 8.150 nan 0.000 0.424 306 L N 1.365 122.688 121.223 0.168 0.000 2.362 306 L HA 0.567 4.908 4.340 0.000 0.000 0.271 306 L C -0.069 176.909 176.870 0.181 0.000 1.002 306 L CA -0.624 54.344 54.840 0.213 0.000 0.818 306 L CB 2.366 44.595 42.059 0.284 0.000 1.298 306 L HN 0.760 nan 8.230 nan 0.000 0.420 307 K N 2.534 123.059 120.400 0.208 0.000 2.235 307 K HA 0.484 4.804 4.320 0.000 0.000 0.266 307 K C -1.515 175.231 176.600 0.244 0.000 0.980 307 K CA -0.525 55.830 56.287 0.113 0.000 0.849 307 K CB 1.179 33.736 32.500 0.094 0.000 1.098 307 K HN 0.432 nan 8.250 nan 0.000 0.445 308 Y N 1.680 122.081 120.300 0.170 0.000 2.633 308 Y HA 0.505 5.055 4.550 0.000 0.000 0.339 308 Y C -2.233 173.723 175.900 0.094 0.000 1.045 308 Y CA -2.950 55.220 58.100 0.117 0.000 1.098 308 Y CB 0.340 38.853 38.460 0.089 0.000 1.296 308 Y HN 0.431 nan 8.280 nan 0.000 0.494 309 P HA -0.223 nan 4.420 nan 0.000 0.219 309 P C 1.627 179.068 177.300 0.236 0.000 1.161 309 P CA 3.314 66.547 63.100 0.221 0.000 0.909 309 P CB -0.183 31.625 31.700 0.180 0.000 0.793 310 G N -1.904 107.159 108.800 0.438 0.000 2.421 310 G HA2 0.140 4.100 3.960 0.000 0.000 0.216 310 G HA3 0.140 4.100 3.960 0.000 0.000 0.216 310 G C 0.915 175.932 174.900 0.194 0.000 1.171 310 G CA 1.278 46.597 45.100 0.365 0.000 0.775 310 G HN 0.596 nan 8.290 nan 0.000 0.543 311 G N -1.542 107.077 108.800 -0.302 0.000 2.929 311 G HA2 0.493 4.453 3.960 0.000 0.000 0.123 311 G HA3 0.493 4.453 3.960 0.000 0.000 0.123 311 G C -1.304 173.157 174.900 -0.731 0.000 1.212 311 G CA 0.446 45.380 45.100 -0.277 0.000 1.238 311 G HN 1.054 nan 8.290 nan 0.000 0.617 312 V N -1.892 117.751 119.914 -0.451 0.000 3.007 312 V HA 0.877 4.997 4.120 0.000 0.000 0.311 312 V C -0.967 175.126 176.094 -0.001 0.000 1.120 312 V CA -1.022 61.130 62.300 -0.245 0.000 0.980 312 V CB 1.370 33.167 31.823 -0.042 0.000 1.033 312 V HN 1.193 nan 8.190 nan 0.000 0.429 313 V N 4.945 124.941 119.914 0.135 0.000 2.588 313 V HA 0.777 4.897 4.120 0.000 0.000 0.304 313 V C -0.574 175.617 176.094 0.162 0.000 1.042 313 V CA -0.530 61.895 62.300 0.209 0.000 0.877 313 V CB 1.752 33.757 31.823 0.303 0.000 0.996 313 V HN 1.115 nan 8.190 nan 0.000 0.425 314 M N 6.403 126.088 119.600 0.143 0.000 2.395 314 M HA 0.884 5.364 4.480 0.000 0.000 0.307 314 M C -1.057 175.316 176.300 0.121 0.000 1.091 314 M CA -0.433 54.948 55.300 0.135 0.000 0.919 314 M CB 1.939 34.621 32.600 0.137 0.000 1.662 314 M HN 0.848 nan 8.290 nan 0.000 0.440 315 A N 2.907 125.798 122.820 0.118 0.000 2.488 315 A HA 0.899 5.219 4.320 0.000 0.000 0.298 315 A C -0.942 176.704 177.584 0.102 0.000 1.044 315 A CA -0.430 51.669 52.037 0.105 0.000 0.693 315 A CB 1.752 20.816 19.000 0.107 0.000 1.272 315 A HN 0.973 nan 8.150 nan 0.000 0.402 316 G N 1.001 109.855 108.800 0.089 0.000 2.659 316 G HA2 0.565 4.525 3.960 0.000 0.000 0.296 316 G HA3 0.565 4.525 3.960 0.000 0.000 0.296 316 G C -0.648 174.294 174.900 0.070 0.000 1.369 316 G CA -0.106 45.044 45.100 0.084 0.000 0.937 316 G HN 1.036 nan 8.290 nan 0.000 0.485 317 D N -0.504 119.934 120.400 0.064 0.000 2.273 317 D HA 0.235 4.875 4.640 0.000 0.000 0.247 317 D C 0.754 177.074 176.300 0.033 0.000 1.313 317 D CA -0.260 53.769 54.000 0.047 0.000 0.974 317 D CB 0.744 41.564 40.800 0.034 0.000 1.157 317 D HN 0.259 nan 8.370 nan 0.000 0.533 318 R N -1.435 119.075 120.500 0.016 0.000 2.531 318 R HA 0.221 4.562 4.340 0.000 0.000 0.316 318 R C 0.138 176.438 176.300 -0.001 0.000 0.955 318 R CA -0.587 55.517 56.100 0.006 0.000 1.120 318 R CB -0.480 29.817 30.300 -0.004 0.000 1.361 318 R HN 0.330 nan 8.270 nan 0.000 0.534 319 R N 1.832 122.331 120.500 -0.002 0.000 2.543 319 R HA 0.188 4.528 4.340 0.000 0.000 0.277 319 R C -0.475 175.826 176.300 0.002 0.000 1.074 319 R CA 0.294 56.390 56.100 -0.007 0.000 1.076 319 R CB 0.724 31.017 30.300 -0.012 0.000 0.993 319 R HN 0.020 nan 8.270 nan 0.000 0.459 320 S N 2.394 118.092 115.700 -0.002 0.000 2.733 320 S HA 0.366 4.836 4.470 0.000 0.000 0.294 320 S C -0.887 173.711 174.600 -0.003 0.000 1.149 320 S CA -0.479 57.722 58.200 0.002 0.000 1.034 320 S CB 1.045 64.247 63.200 0.004 0.000 1.015 320 S HN 0.739 nan 8.310 nan 0.000 0.486 321 T N 1.885 116.438 114.554 -0.002 0.000 2.950 321 T HA 0.639 4.989 4.350 0.000 0.000 0.288 321 T C -0.838 173.860 174.700 -0.004 0.000 1.035 321 T CA -0.471 61.626 62.100 -0.004 0.000 1.028 321 T CB 1.777 70.643 68.868 -0.003 0.000 1.109 321 T HN 0.724 nan 8.240 nan 0.000 0.514 322 Q N 1.665 121.462 119.800 -0.005 0.000 2.709 322 Q HA 0.489 4.830 4.340 0.000 0.000 0.232 322 Q C 0.252 176.249 176.000 -0.005 0.000 0.856 322 Q CA 0.127 55.927 55.803 -0.005 0.000 0.788 322 Q CB 0.276 29.010 28.738 -0.006 0.000 1.386 322 Q HN 1.473 nan 8.270 nan 0.000 0.453 323 G N 3.441 112.239 108.800 -0.003 0.000 2.498 323 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 323 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 323 G C -0.228 174.670 174.900 -0.003 0.000 1.170 323 G CA 0.031 45.129 45.100 -0.003 0.000 0.944 323 G HN 0.857 nan 8.290 nan 0.000 0.567 324 N N -0.018 118.679 118.700 -0.004 0.000 2.671 324 N HA 0.445 5.185 4.740 0.000 0.000 0.303 324 N C 0.157 175.662 175.510 -0.009 0.000 1.351 324 N CA -0.231 52.816 53.050 -0.006 0.000 0.991 324 N CB 0.606 39.090 38.487 -0.005 0.000 1.307 324 N HN 0.534 nan 8.380 nan 0.000 0.512 325 M N 1.898 121.493 119.600 -0.008 0.000 2.106 325 M HA 0.349 4.829 4.480 0.000 0.000 0.288 325 M C -1.340 174.954 176.300 -0.011 0.000 0.941 325 M CA -0.727 54.567 55.300 -0.010 0.000 0.934 325 M CB 1.777 34.373 32.600 -0.008 0.000 1.551 325 M HN 0.080 nan 8.290 nan 0.000 0.437 326 I N 3.610 124.172 120.570 -0.014 0.000 2.668 326 I HA -0.050 4.120 4.170 0.000 0.000 0.285 326 I C 1.059 177.169 176.117 -0.012 0.000 1.168 326 I CA 0.784 62.075 61.300 -0.015 0.000 1.424 326 I CB 0.950 38.938 38.000 -0.020 0.000 1.377 326 I HN 0.768 nan 8.210 nan 0.000 0.560 327 S N 2.753 118.446 115.700 -0.010 0.000 2.733 327 S HA 0.512 4.982 4.470 0.000 0.000 0.247 327 S C 0.310 174.906 174.600 -0.007 0.000 1.043 327 S CA -0.045 58.150 58.200 -0.008 0.000 1.066 327 S CB 0.530 63.727 63.200 -0.006 0.000 1.045 327 S HN 0.809 nan 8.310 nan 0.000 0.586 328 G N 1.429 110.223 108.800 -0.009 0.000 2.755 328 G HA2 0.555 4.515 3.960 0.000 0.000 0.297 328 G HA3 0.555 4.515 3.960 0.000 0.000 0.297 328 G C -0.341 174.551 174.900 -0.014 0.000 1.441 328 G CA -1.038 44.057 45.100 -0.008 0.000 0.964 328 G HN 0.195 nan 8.290 nan 0.000 0.540 329 R N 0.116 120.606 120.500 -0.017 0.000 2.541 329 R HA 0.269 4.609 4.340 0.000 0.000 0.332 329 R C -0.472 175.813 176.300 -0.026 0.000 0.951 329 R CA -0.028 56.056 56.100 -0.027 0.000 1.136 329 R CB 0.896 31.175 30.300 -0.036 0.000 1.449 329 R HN 0.439 nan 8.270 nan 0.000 0.531 330 D N 0.485 120.876 120.400 -0.015 0.000 2.914 330 D HA 0.076 4.717 4.640 0.000 0.000 0.349 330 D C -0.253 176.043 176.300 -0.007 0.000 1.540 330 D CA -0.386 53.608 54.000 -0.010 0.000 0.778 330 D CB 0.034 40.830 40.800 -0.008 0.000 1.213 330 D HN -0.118 nan 8.370 nan 0.000 0.451 331 V N 1.088 121.000 119.914 -0.003 0.000 2.614 331 V HA 0.231 4.351 4.120 0.000 0.000 0.291 331 V C 0.987 177.071 176.094 -0.016 0.000 1.049 331 V CA -0.377 61.923 62.300 0.001 0.000 1.038 331 V CB 0.811 32.644 31.823 0.016 0.000 0.980 331 V HN 0.103 nan 8.190 nan 0.000 0.481 332 R N 4.053 124.522 120.500 -0.052 0.000 2.296 332 R HA 0.276 4.616 4.340 0.000 0.000 0.327 332 R C 0.354 176.550 176.300 -0.174 0.000 1.137 332 R CA -0.311 55.706 56.100 -0.137 0.000 1.020 332 R CB 0.593 30.757 30.300 -0.226 0.000 1.110 332 R HN 0.645 nan 8.270 nan 0.000 0.499 333 K N 0.755 121.127 120.400 -0.047 0.000 2.426 333 K HA 0.100 4.420 4.320 0.000 0.000 0.193 333 K C 0.262 176.949 176.600 0.144 0.000 1.028 333 K CA 0.392 56.733 56.287 0.090 0.000 1.047 333 K CB 0.727 33.285 32.500 0.097 0.000 0.821 333 K HN 0.165 nan 8.250 nan 0.000 0.513 334 V N 1.707 121.605 119.914 -0.027 0.000 2.448 334 V HA 0.296 4.416 4.120 0.000 0.000 0.295 334 V C -1.167 174.893 176.094 -0.057 0.000 1.025 334 V CA -0.837 61.505 62.300 0.070 0.000 0.859 334 V CB 0.805 32.662 31.823 0.055 0.000 0.988 334 V HN 0.024 nan 8.190 nan 0.000 0.431 335 Y N 3.781 124.127 120.300 0.078 0.000 2.499 335 Y HA 0.586 5.136 4.550 0.000 0.000 0.347 335 Y C 0.134 176.075 175.900 0.068 0.000 0.987 335 Y CA -1.024 57.118 58.100 0.069 0.000 1.044 335 Y CB 1.957 40.464 38.460 0.078 0.000 1.245 335 Y HN 0.448 nan 8.280 nan 0.000 0.461 336 I N 2.932 123.618 120.570 0.195 0.000 2.269 336 I HA 0.071 4.241 4.170 0.000 0.000 0.293 336 I C 0.654 176.834 176.117 0.106 0.000 1.106 336 I CA 0.201 61.573 61.300 0.119 0.000 1.248 336 I CB 0.584 38.618 38.000 0.056 0.000 1.444 336 I HN 0.825 nan 8.210 nan 0.000 0.497 337 T N 3.080 117.692 114.554 0.097 0.000 2.737 337 T HA -0.075 4.275 4.350 0.000 0.000 0.265 337 T C 0.402 175.069 174.700 -0.056 0.000 1.038 337 T CA 1.043 63.148 62.100 0.008 0.000 1.144 337 T CB -0.209 68.633 68.868 -0.044 0.000 0.866 337 T HN 0.742 nan 8.240 nan 0.000 0.434 338 D N -0.484 119.898 120.400 -0.030 0.000 2.895 338 D HA 0.204 4.844 4.640 0.000 0.000 0.320 338 D C -0.126 176.147 176.300 -0.045 0.000 1.249 338 D CA -0.694 53.284 54.000 -0.036 0.000 0.997 338 D CB 0.021 40.797 40.800 -0.040 0.000 1.430 338 D HN -0.252 nan 8.370 nan 0.000 0.558 339 D N -1.233 119.109 120.400 -0.095 0.000 2.218 339 D HA -0.111 4.529 4.640 0.000 0.000 0.204 339 D C 0.446 176.451 176.300 -0.491 0.000 0.976 339 D CA 1.415 55.239 54.000 -0.292 0.000 0.853 339 D CB 0.023 40.614 40.800 -0.348 0.000 0.939 339 D HN 0.406 nan 8.370 nan 0.000 0.481 340 Y N -0.568 119.758 120.300 0.044 0.000 2.641 340 Y HA 0.211 4.761 4.550 0.000 0.000 0.248 340 Y C 0.048 176.008 175.900 0.101 0.000 1.170 340 Y CA -0.247 57.894 58.100 0.068 0.000 1.201 340 Y CB 1.017 39.526 38.460 0.080 0.000 1.232 340 Y HN -0.288 nan 8.280 nan 0.000 0.537 341 T N 0.831 115.496 114.554 0.185 0.000 2.879 341 T HA 0.757 5.107 4.350 0.000 0.000 0.290 341 T C -0.461 174.335 174.700 0.161 0.000 0.993 341 T CA -0.694 61.530 62.100 0.208 0.000 0.975 341 T CB 1.675 70.663 68.868 0.200 0.000 0.981 341 T HN 0.136 nan 8.240 nan 0.000 0.439 342 A N 2.184 125.116 122.820 0.187 0.000 2.330 342 A HA 0.829 5.149 4.320 0.000 0.000 0.327 342 A C 0.024 177.739 177.584 0.219 0.000 1.155 342 A CA -0.765 51.382 52.037 0.183 0.000 0.803 342 A CB 1.386 20.480 19.000 0.157 0.000 1.208 342 A HN 0.693 nan 8.150 nan 0.000 0.477 343 T N 1.337 116.033 114.554 0.238 0.000 2.841 343 T HA 0.628 4.978 4.350 0.000 0.000 0.285 343 T C 0.130 174.980 174.700 0.249 0.000 0.991 343 T CA 0.189 62.426 62.100 0.228 0.000 0.966 343 T CB 0.796 69.794 68.868 0.216 0.000 0.962 343 T HN 1.189 nan 8.240 nan 0.000 0.438 344 G N 3.390 112.316 108.800 0.209 0.000 2.417 344 G HA2 0.698 4.658 3.960 0.000 0.000 0.334 344 G HA3 0.698 4.658 3.960 0.000 0.000 0.334 344 G C -1.004 173.998 174.900 0.171 0.000 1.150 344 G CA -0.850 44.378 45.100 0.214 0.000 0.923 344 G HN 0.840 nan 8.290 nan 0.000 0.485 345 I N -0.850 119.822 120.570 0.170 0.000 2.607 345 I HA 0.786 4.956 4.170 0.000 0.000 0.290 345 I C -0.058 176.115 176.117 0.094 0.000 1.129 345 I CA -1.599 59.773 61.300 0.120 0.000 1.042 345 I CB 1.711 39.768 38.000 0.094 0.000 1.242 345 I HN 0.674 nan 8.210 nan 0.000 0.421 346 A N 3.393 126.255 122.820 0.069 0.000 2.354 346 A HA 1.063 5.383 4.320 0.000 0.000 0.321 346 A C 0.510 178.103 177.584 0.015 0.000 1.125 346 A CA -0.059 52.008 52.037 0.050 0.000 0.799 346 A CB 0.927 19.964 19.000 0.062 0.000 1.293 346 A HN 2.189 nan 8.150 nan 0.000 0.452 347 G N -0.374 108.430 108.800 0.007 0.000 2.709 347 G HA2 -0.050 3.910 3.960 0.000 0.000 0.228 347 G HA3 -0.050 3.910 3.960 0.000 0.000 0.228 347 G C 0.094 174.973 174.900 -0.036 0.000 1.215 347 G CA -0.033 45.058 45.100 -0.016 0.000 1.003 347 G HN 1.451 nan 8.290 nan 0.000 0.584 348 T N 2.395 116.907 114.554 -0.071 0.000 2.751 348 T HA 0.506 4.856 4.350 0.000 0.000 0.290 348 T C 1.736 176.379 174.700 -0.094 0.000 0.919 348 T CA 1.065 63.117 62.100 -0.080 0.000 1.136 348 T CB 1.087 69.895 68.868 -0.100 0.000 0.875 348 T HN 1.582 nan 8.240 nan 0.000 0.532 349 A N 4.413 127.200 122.820 -0.054 0.000 1.869 349 A HA -0.134 4.186 4.320 0.000 0.000 0.218 349 A C 2.586 180.136 177.584 -0.057 0.000 1.203 349 A CA 2.099 54.115 52.037 -0.036 0.000 0.638 349 A CB -1.195 17.798 19.000 -0.012 0.000 0.831 349 A HN 0.927 nan 8.150 nan 0.000 0.450 350 A N -0.933 121.848 122.820 -0.065 0.000 1.940 350 A HA -0.009 4.311 4.320 0.000 0.000 0.219 350 A C 2.234 179.744 177.584 -0.123 0.000 1.176 350 A CA 2.114 54.109 52.037 -0.069 0.000 0.631 350 A CB -0.895 18.070 19.000 -0.058 0.000 0.814 350 A HN 0.545 nan 8.150 nan 0.000 0.446 351 V N -0.511 119.281 119.914 -0.203 0.000 2.302 351 V HA -0.108 4.012 4.120 0.000 0.000 0.243 351 V C 2.996 178.792 176.094 -0.498 0.000 1.036 351 V CA 1.535 63.600 62.300 -0.392 0.000 1.020 351 V CB -1.540 29.972 31.823 -0.518 0.000 0.657 351 V HN 0.576 nan 8.190 nan 0.000 0.453 352 A N 0.417 123.024 122.820 -0.355 0.000 1.903 352 A HA -0.218 4.102 4.320 0.000 0.000 0.219 352 A C 2.426 179.930 177.584 -0.133 0.000 1.191 352 A CA 2.539 54.448 52.037 -0.212 0.000 0.638 352 A CB -0.966 17.990 19.000 -0.073 0.000 0.823 352 A HN 0.328 nan 8.150 nan 0.000 0.451 353 V N -0.045 119.821 119.914 -0.080 0.000 2.287 353 V HA -0.284 3.836 4.120 0.000 0.000 0.248 353 V C 2.581 178.621 176.094 -0.089 0.000 1.053 353 V CA 2.396 64.666 62.300 -0.049 0.000 1.027 353 V CB -0.708 31.137 31.823 0.038 0.000 0.646 353 V HN 0.767 nan 8.190 nan 0.000 0.447 354 E N -0.572 119.591 120.200 -0.063 0.000 2.072 354 E HA -0.196 4.154 4.350 0.000 0.000 0.191 354 E C 2.243 178.904 176.600 0.102 0.000 0.985 354 E CA 1.174 57.573 56.400 -0.002 0.000 0.801 354 E CB -0.096 29.600 29.700 -0.007 0.000 0.750 354 E HN 0.472 nan 8.360 nan 0.000 0.452 355 F N 1.285 121.160 119.950 -0.126 0.000 2.025 355 F HA -0.233 4.294 4.527 0.000 0.000 0.297 355 F C 2.578 178.288 175.800 -0.150 0.000 1.132 355 F CA 1.180 59.092 58.000 -0.146 0.000 1.191 355 F CB -1.521 37.372 39.000 -0.179 0.000 0.963 355 F HN 0.109 nan 8.300 nan 0.000 0.481 356 A N -0.042 122.744 122.820 -0.055 0.000 1.859 356 A HA -0.300 4.020 4.320 0.000 0.000 0.218 356 A C 2.464 179.964 177.584 -0.140 0.000 1.209 356 A CA 2.361 54.233 52.037 -0.275 0.000 0.639 356 A CB -1.105 17.242 19.000 -1.088 0.000 0.835 356 A HN 0.338 nan 8.150 nan 0.000 0.450 357 R N -1.210 119.206 120.500 -0.140 0.000 2.096 357 R HA -0.179 4.161 4.340 0.000 0.000 0.240 357 R C 2.119 178.422 176.300 0.005 0.000 1.139 357 R CA 1.905 57.983 56.100 -0.036 0.000 0.952 357 R CB -0.457 29.837 30.300 -0.009 0.000 0.854 357 R HN 0.459 nan 8.270 nan 0.000 0.436 358 L N 0.108 121.347 121.223 0.027 0.000 2.027 358 L HA -0.183 4.157 4.340 0.000 0.000 0.206 358 L C 2.039 178.946 176.870 0.061 0.000 1.074 358 L CA 1.723 56.584 54.840 0.036 0.000 0.745 358 L CB -1.251 40.834 42.059 0.045 0.000 0.898 358 L HN 0.205 nan 8.230 nan 0.000 0.433 359 Y N 0.657 120.898 120.300 -0.098 0.000 2.081 359 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 359 Y C 2.458 178.317 175.900 -0.068 0.000 1.163 359 Y CA 1.797 59.825 58.100 -0.120 0.000 1.135 359 Y CB -0.968 37.392 38.460 -0.167 0.000 0.970 359 Y HN 0.248 nan 8.280 nan 0.000 0.498 360 A N -0.591 122.164 122.820 -0.109 0.000 1.917 360 A HA -0.195 4.125 4.320 0.000 0.000 0.219 360 A C 2.447 179.972 177.584 -0.098 0.000 1.182 360 A CA 2.380 54.315 52.037 -0.169 0.000 0.633 360 A CB -1.388 17.576 19.000 -0.060 0.000 0.819 360 A HN 0.341 nan 8.150 nan 0.000 0.448 361 V N -0.106 119.787 119.914 -0.035 0.000 2.343 361 V HA -0.283 3.837 4.120 0.000 0.000 0.247 361 V C 2.502 178.608 176.094 0.020 0.000 1.051 361 V CA 2.326 64.624 62.300 -0.003 0.000 1.036 361 V CB -0.760 31.061 31.823 -0.005 0.000 0.654 361 V HN 0.750 nan 8.190 nan 0.000 0.451 362 E N 0.076 120.277 120.200 0.001 0.000 2.038 362 E HA -0.225 4.125 4.350 0.000 0.000 0.195 362 E C 2.255 178.891 176.600 0.061 0.000 1.000 362 E CA 1.579 58.007 56.400 0.047 0.000 0.803 362 E CB -0.141 29.592 29.700 0.056 0.000 0.750 362 E HN 0.553 nan 8.360 nan 0.000 0.448 363 L N 0.670 121.842 121.223 -0.086 0.000 1.970 363 L HA -0.234 4.106 4.340 0.000 0.000 0.212 363 L C 2.787 179.671 176.870 0.023 0.000 1.071 363 L CA 1.825 56.608 54.840 -0.095 0.000 0.751 363 L CB -0.578 41.317 42.059 -0.273 0.000 0.889 363 L HN 0.269 nan 8.230 nan 0.000 0.432 364 E N -0.835 119.370 120.200 0.007 0.000 2.118 364 E HA -0.305 4.045 4.350 0.000 0.000 0.195 364 E C 2.221 178.871 176.600 0.083 0.000 0.992 364 E CA 1.232 57.655 56.400 0.040 0.000 0.804 364 E CB -0.091 29.624 29.700 0.025 0.000 0.741 364 E HN 0.498 nan 8.360 nan 0.000 0.458 365 H N -0.851 118.233 119.070 0.023 0.000 2.353 365 H HA -0.184 4.372 4.556 0.000 0.000 0.300 365 H C 1.921 177.276 175.328 0.045 0.000 1.090 365 H CA 1.779 57.843 56.048 0.026 0.000 1.327 365 H CB -0.167 29.610 29.762 0.024 0.000 1.383 365 H HN 0.317 nan 8.280 nan 0.000 0.508 366 Y N 1.575 121.860 120.300 -0.024 0.000 2.145 366 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 366 Y C 2.815 178.662 175.900 -0.088 0.000 1.145 366 Y CA 2.088 60.148 58.100 -0.068 0.000 1.148 366 Y CB -0.185 38.266 38.460 -0.014 0.000 0.981 366 Y HN 0.292 nan 8.280 nan 0.000 0.507 367 E N 0.223 120.499 120.200 0.126 0.000 2.038 367 E HA -0.257 4.093 4.350 0.000 0.000 0.195 367 E C 2.079 178.642 176.600 -0.061 0.000 1.000 367 E CA 1.662 58.097 56.400 0.060 0.000 0.803 367 E CB -0.112 29.634 29.700 0.076 0.000 0.750 367 E HN 0.434 nan 8.360 nan 0.000 0.448 368 K N 0.052 120.404 120.400 -0.080 0.000 2.211 368 K HA -0.128 4.192 4.320 0.000 0.000 0.204 368 K C 2.158 178.652 176.600 -0.176 0.000 1.047 368 K CA 0.782 57.006 56.287 -0.105 0.000 0.935 368 K CB 0.021 32.474 32.500 -0.079 0.000 0.728 368 K HN 0.249 nan 8.250 nan 0.000 0.452 369 L N 0.421 121.470 121.223 -0.290 0.000 2.084 369 L HA -0.087 4.253 4.340 0.000 0.000 0.202 369 L C 1.936 178.627 176.870 -0.298 0.000 1.074 369 L CA 0.917 55.560 54.840 -0.329 0.000 0.757 369 L CB -0.058 41.723 42.059 -0.463 0.000 0.918 369 L HN 0.095 nan 8.230 nan 0.000 0.444 370 E N -0.270 119.681 120.200 -0.415 0.000 2.442 370 E HA 0.051 4.401 4.350 0.000 0.000 0.195 370 E C 1.479 177.980 176.600 -0.165 0.000 1.030 370 E CA 0.804 56.996 56.400 -0.348 0.000 0.869 370 E CB 0.367 29.706 29.700 -0.602 0.000 0.857 370 E HN 0.515 nan 8.360 nan 0.000 0.505 371 G N 0.377 109.102 108.800 -0.124 0.000 2.176 371 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 371 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 371 G C 0.217 175.122 174.900 0.008 0.000 0.979 371 G CA 0.382 45.454 45.100 -0.047 0.000 0.641 371 G HN 0.154 nan 8.290 nan 0.000 0.530 372 V N 1.820 121.760 119.914 0.043 0.000 2.808 372 V HA 0.578 4.698 4.120 0.000 0.000 0.308 372 V C -2.034 174.176 176.094 0.193 0.000 1.099 372 V CA -1.507 60.861 62.300 0.113 0.000 0.920 372 V CB 2.538 34.438 31.823 0.128 0.000 1.014 372 V HN 0.129 nan 8.190 nan 0.000 0.425 373 P HA 0.134 nan 4.420 nan 0.000 0.269 373 P C -0.280 177.079 177.300 0.098 0.000 1.217 373 P CA -0.058 63.125 63.100 0.138 0.000 0.783 373 P CB 0.857 32.612 31.700 0.092 0.000 0.898 374 L N 1.041 122.240 121.223 -0.039 0.000 2.473 374 L HA 0.083 4.423 4.340 0.000 0.000 0.268 374 L C 1.263 178.066 176.870 -0.113 0.000 1.215 374 L CA -0.041 54.663 54.840 -0.226 0.000 0.823 374 L CB -0.332 41.500 42.059 -0.377 0.000 1.099 374 L HN 0.407 nan 8.230 nan 0.000 0.483 375 T N 0.452 114.941 114.554 -0.109 0.000 2.855 375 T HA -0.106 4.244 4.350 0.000 0.000 0.322 375 T C 0.824 175.499 174.700 -0.042 0.000 1.088 375 T CA -0.196 61.867 62.100 -0.062 0.000 1.104 375 T CB 0.355 69.198 68.868 -0.041 0.000 0.996 375 T HN 0.414 nan 8.240 nan 0.000 0.549 376 F N 1.578 121.432 119.950 -0.161 0.000 2.171 376 F HA -0.026 4.501 4.527 0.000 0.000 0.300 376 F C 2.399 178.107 175.800 -0.153 0.000 1.090 376 F CA 1.316 59.233 58.000 -0.139 0.000 1.293 376 F CB -0.939 37.980 39.000 -0.135 0.000 1.013 376 F HN 0.688 nan 8.300 nan 0.000 0.486 377 A N 0.206 122.940 122.820 -0.143 0.000 1.883 377 A HA -0.096 4.224 4.320 0.000 0.000 0.217 377 A C 2.570 179.970 177.584 -0.306 0.000 1.186 377 A CA 1.823 53.706 52.037 -0.257 0.000 0.624 377 A CB -1.783 17.153 19.000 -0.107 0.000 0.822 377 A HN 0.484 nan 8.150 nan 0.000 0.444 378 G N -0.107 108.560 108.800 -0.221 0.000 2.514 378 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 378 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 378 G C 1.655 176.403 174.900 -0.254 0.000 1.198 378 G CA 1.248 46.209 45.100 -0.232 0.000 0.780 378 G HN 0.598 nan 8.290 nan 0.000 0.565 379 K N -0.064 120.181 120.400 -0.258 0.000 2.074 379 K HA -0.065 4.255 4.320 0.000 0.000 0.209 379 K C 2.471 178.942 176.600 -0.217 0.000 1.048 379 K CA 1.219 57.397 56.287 -0.181 0.000 0.926 379 K CB -0.307 32.091 32.500 -0.169 0.000 0.713 379 K HN 0.344 nan 8.250 nan 0.000 0.444 380 I N 1.327 121.606 120.570 -0.486 0.000 2.179 380 I HA -0.320 3.850 4.170 0.000 0.000 0.242 380 I C 2.305 178.163 176.117 -0.432 0.000 1.088 380 I CA 1.243 62.220 61.300 -0.537 0.000 1.357 380 I CB -0.300 37.121 38.000 -0.966 0.000 1.051 380 I HN 0.228 nan 8.210 nan 0.000 0.409 381 N N 0.645 119.099 118.700 -0.410 0.000 2.069 381 N HA -0.203 4.537 4.740 0.000 0.000 0.191 381 N C 1.957 177.372 175.510 -0.158 0.000 1.031 381 N CA 1.425 54.334 53.050 -0.236 0.000 0.852 381 N CB 0.053 38.450 38.487 -0.151 0.000 1.018 381 N HN 0.029 nan 8.380 nan 0.000 0.423 382 R N 0.674 121.084 120.500 -0.150 0.000 2.083 382 R HA -0.082 4.258 4.340 0.000 0.000 0.237 382 R C 2.209 178.357 176.300 -0.253 0.000 1.137 382 R CA 0.680 56.712 56.100 -0.114 0.000 0.951 382 R CB -1.516 28.781 30.300 -0.005 0.000 0.851 382 R HN 0.386 nan 8.270 nan 0.000 0.434 383 L N 0.456 121.411 121.223 -0.447 0.000 2.012 383 L HA -0.204 4.137 4.340 0.000 0.000 0.210 383 L C 2.262 178.711 176.870 -0.701 0.000 1.073 383 L CA 1.815 56.104 54.840 -0.919 0.000 0.748 383 L CB -0.544 40.757 42.059 -1.263 0.000 0.891 383 L HN 0.214 nan 8.230 nan 0.000 0.431 384 A N 0.143 122.769 122.820 -0.324 0.000 1.883 384 A HA -0.265 4.056 4.320 0.000 0.000 0.217 384 A C 2.119 179.655 177.584 -0.079 0.000 1.186 384 A CA 1.949 53.992 52.037 0.009 0.000 0.624 384 A CB -0.774 18.414 19.000 0.314 0.000 0.822 384 A HN 0.477 nan 8.150 nan 0.000 0.444 385 I N -1.140 119.369 120.570 -0.102 0.000 2.118 385 I HA -0.349 3.821 4.170 0.000 0.000 0.241 385 I C 2.767 178.791 176.117 -0.155 0.000 1.070 385 I CA 2.081 63.328 61.300 -0.087 0.000 1.327 385 I CB -0.274 37.685 38.000 -0.067 0.000 1.034 385 I HN 0.481 nan 8.210 nan 0.000 0.405 386 M N 0.306 119.738 119.600 -0.279 0.000 2.088 386 M HA -0.273 4.207 4.480 0.000 0.000 0.256 386 M C 2.350 178.395 176.300 -0.425 0.000 1.071 386 M CA 2.078 57.138 55.300 -0.400 0.000 1.097 386 M CB -0.126 32.098 32.600 -0.627 0.000 1.315 386 M HN 0.068 nan 8.290 nan 0.000 0.406 387 V N 0.176 119.805 119.914 -0.476 0.000 2.282 387 V HA -0.341 3.779 4.120 0.000 0.000 0.249 387 V C 2.418 178.494 176.094 -0.031 0.000 1.057 387 V CA 2.428 64.592 62.300 -0.226 0.000 1.032 387 V CB -0.980 30.738 31.823 -0.175 0.000 0.645 387 V HN 0.540 nan 8.190 nan 0.000 0.447 388 R N 0.413 120.892 120.500 -0.035 0.000 2.083 388 R HA -0.144 4.196 4.340 0.000 0.000 0.237 388 R C 2.247 178.553 176.300 0.010 0.000 1.137 388 R CA 1.747 57.852 56.100 0.008 0.000 0.951 388 R CB -0.855 29.452 30.300 0.011 0.000 0.851 388 R HN 0.547 nan 8.270 nan 0.000 0.434 389 G N -0.340 108.452 108.800 -0.014 0.000 2.601 389 G HA2 -0.269 3.692 3.960 0.000 0.000 0.214 389 G HA3 -0.269 3.692 3.960 0.000 0.000 0.214 389 G C 0.928 175.854 174.900 0.043 0.000 1.132 389 G CA 0.886 45.987 45.100 0.003 0.000 0.761 389 G HN 0.418 nan 8.290 nan 0.000 0.550 390 N N -0.868 117.879 118.700 0.078 0.000 2.171 390 N HA 0.207 4.947 4.740 0.000 0.000 0.212 390 N C 1.781 177.336 175.510 0.075 0.000 1.184 390 N CA -0.324 52.798 53.050 0.120 0.000 0.888 390 N CB -0.003 38.654 38.487 0.284 0.000 1.038 390 N HN 0.176 nan 8.380 nan 0.000 0.517 391 L N 0.098 121.354 121.223 0.055 0.000 2.042 391 L HA -0.177 4.163 4.340 0.000 0.000 0.210 391 L C 2.127 179.013 176.870 0.027 0.000 1.076 391 L CA 1.602 56.465 54.840 0.039 0.000 0.749 391 L CB -0.493 41.584 42.059 0.031 0.000 0.893 391 L HN 0.283 nan 8.230 nan 0.000 0.432 392 A N -0.108 122.726 122.820 0.023 0.000 1.859 392 A HA -0.329 3.991 4.320 0.000 0.000 0.218 392 A C 2.443 180.033 177.584 0.011 0.000 1.209 392 A CA 2.439 54.485 52.037 0.015 0.000 0.639 392 A CB -1.115 17.893 19.000 0.014 0.000 0.835 392 A HN 0.539 nan 8.150 nan 0.000 0.450 393 A N -0.518 122.310 122.820 0.013 0.000 1.883 393 A HA 0.118 4.438 4.320 0.000 0.000 0.217 393 A C 2.573 180.154 177.584 -0.004 0.000 1.186 393 A CA 2.572 54.610 52.037 0.001 0.000 0.624 393 A CB -1.262 17.736 19.000 -0.003 0.000 0.822 393 A HN 1.333 nan 8.150 nan 0.000 0.444 394 A N -0.517 122.306 122.820 0.005 0.000 1.903 394 A HA -0.263 4.058 4.320 0.000 0.000 0.219 394 A C 2.186 179.771 177.584 0.001 0.000 1.191 394 A CA 2.363 54.402 52.037 0.003 0.000 0.638 394 A CB -0.615 18.398 19.000 0.022 0.000 0.823 394 A HN 0.470 nan 8.150 nan 0.000 0.451 395 M N -0.947 118.656 119.600 0.006 0.000 2.106 395 M HA -0.233 4.247 4.480 0.000 0.000 0.259 395 M C 2.165 178.465 176.300 -0.001 0.000 1.068 395 M CA 1.857 57.159 55.300 0.004 0.000 1.100 395 M CB -1.386 31.217 32.600 0.005 0.000 1.351 395 M HN 0.575 nan 8.290 nan 0.000 0.404 396 Q N -1.742 118.056 119.800 -0.003 0.000 2.354 396 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 396 Q C 1.568 177.562 176.000 -0.009 0.000 0.933 396 Q CA 0.928 56.728 55.803 -0.006 0.000 0.901 396 Q CB 0.529 29.264 28.738 -0.006 0.000 1.007 396 Q HN 0.744 nan 8.270 nan 0.000 0.495 397 G N -0.914 107.878 108.800 -0.013 0.000 3.685 397 G HA2 -0.140 3.821 3.960 0.000 0.000 0.215 397 G HA3 -0.140 3.821 3.960 0.000 0.000 0.215 397 G C -0.174 174.709 174.900 -0.028 0.000 0.987 397 G CA -0.608 44.482 45.100 -0.017 0.000 0.884 397 G HN 0.067 nan 8.290 nan 0.000 0.406 398 L N 2.674 123.876 121.223 -0.036 0.000 3.053 398 L HA 0.400 4.740 4.340 0.000 0.000 0.244 398 L C 0.688 177.512 176.870 -0.077 0.000 1.430 398 L CA -0.003 54.800 54.840 -0.062 0.000 1.143 398 L CB -1.053 40.968 42.059 -0.064 0.000 1.539 398 L HN 0.425 nan 8.230 nan 0.000 0.442 399 L N 1.189 122.377 121.223 -0.059 0.000 2.331 399 L HA 0.643 4.983 4.340 0.000 0.000 0.278 399 L C 0.165 176.985 176.870 -0.085 0.000 1.106 399 L CA 0.153 54.965 54.840 -0.048 0.000 0.824 399 L CB 0.928 42.976 42.059 -0.018 0.000 1.142 399 L HN 0.319 nan 8.230 nan 0.000 0.443 400 A N 5.752 128.517 122.820 -0.090 0.000 2.476 400 A HA 0.619 4.939 4.320 0.000 0.000 0.280 400 A C -1.776 175.835 177.584 0.045 0.000 1.081 400 A CA -0.474 51.491 52.037 -0.120 0.000 0.753 400 A CB 0.747 19.495 19.000 -0.419 0.000 1.248 400 A HN 0.518 nan 8.150 nan 0.000 0.424 401 L N 4.670 125.934 121.223 0.068 0.000 2.272 401 L HA 0.597 4.937 4.340 0.000 0.000 0.289 401 L C -2.148 174.799 176.870 0.128 0.000 1.032 401 L CA -1.936 52.977 54.840 0.122 0.000 0.810 401 L CB 1.221 43.344 42.059 0.106 0.000 1.205 401 L HN 0.473 nan 8.230 nan 0.000 0.422 402 P HA 0.329 nan 4.420 nan 0.000 0.284 402 P C -1.064 176.352 177.300 0.193 0.000 1.258 402 P CA -0.640 62.506 63.100 0.078 0.000 0.824 402 P CB 1.816 33.420 31.700 -0.159 0.000 1.038 403 L N 2.451 123.787 121.223 0.188 0.000 2.356 403 L HA 0.463 4.803 4.340 0.000 0.000 0.277 403 L C -0.791 176.222 176.870 0.238 0.000 0.996 403 L CA -1.198 53.786 54.840 0.240 0.000 0.822 403 L CB 1.632 43.797 42.059 0.176 0.000 1.256 403 L HN 0.235 nan 8.230 nan 0.000 0.413 404 L N 4.644 126.051 121.223 0.308 0.000 2.307 404 L HA 0.797 5.137 4.340 0.000 0.000 0.284 404 L C -0.483 176.543 176.870 0.260 0.000 1.023 404 L CA 0.021 55.034 54.840 0.287 0.000 0.810 404 L CB 1.638 43.910 42.059 0.354 0.000 1.231 404 L HN 0.642 nan 8.230 nan 0.000 0.423 405 A N 3.269 126.241 122.820 0.253 0.000 2.359 405 A HA 0.908 5.229 4.320 0.000 0.000 0.303 405 A C -0.431 177.298 177.584 0.241 0.000 1.066 405 A CA 0.130 52.299 52.037 0.219 0.000 0.730 405 A CB 1.275 20.374 19.000 0.164 0.000 1.211 405 A HN 0.891 nan 8.150 nan 0.000 0.439 406 G N -0.264 108.652 108.800 0.193 0.000 2.695 406 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 406 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 406 G C -1.998 172.854 174.900 -0.080 0.000 1.410 406 G CA -0.479 44.691 45.100 0.117 0.000 0.844 406 G HN 0.854 nan 8.290 nan 0.000 0.478 407 Y N 1.039 121.250 120.300 -0.149 0.000 2.356 407 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 407 Y C -0.583 175.078 175.900 -0.399 0.000 0.958 407 Y CA -0.840 57.124 58.100 -0.227 0.000 1.196 407 Y CB 1.783 40.219 38.460 -0.040 0.000 1.137 407 Y HN 0.441 nan 8.280 nan 0.000 0.485 408 D N 6.601 126.546 120.400 -0.758 0.000 2.374 408 D HA 0.059 4.699 4.640 0.000 0.000 0.240 408 D C 1.158 177.156 176.300 -0.504 0.000 1.229 408 D CA -0.104 53.522 54.000 -0.623 0.000 0.895 408 D CB 0.286 40.727 40.800 -0.599 0.000 1.046 408 D HN 0.698 nan 8.370 nan 0.000 0.498 409 I N 0.373 120.743 120.570 -0.335 0.000 3.164 409 I HA -0.072 4.098 4.170 0.000 0.000 0.278 409 I C 0.582 176.794 176.117 0.158 0.000 1.320 409 I CA 0.933 62.171 61.300 -0.104 0.000 1.422 409 I CB -0.363 37.507 38.000 -0.217 0.000 1.066 409 I HN 0.393 nan 8.210 nan 0.000 0.503 410 H N 0.809 119.779 119.070 -0.167 0.000 2.893 410 H HA 0.509 5.066 4.556 0.000 0.000 0.270 410 H C 1.123 176.381 175.328 -0.117 0.000 1.095 410 H CA -0.370 55.615 56.048 -0.105 0.000 1.186 410 H CB 0.586 30.309 29.762 -0.065 0.000 1.562 410 H HN 0.428 nan 8.280 nan 0.000 0.536 411 A N 1.040 123.815 122.820 -0.074 0.000 2.483 411 A HA 0.068 4.388 4.320 0.000 0.000 0.238 411 A C 1.351 178.892 177.584 -0.073 0.000 1.070 411 A CA 0.036 52.005 52.037 -0.112 0.000 0.770 411 A CB 0.440 19.302 19.000 -0.230 0.000 1.008 411 A HN 0.361 nan 8.150 nan 0.000 0.497 412 S N 0.971 116.640 115.700 -0.051 0.000 2.351 412 S HA -0.156 4.314 4.470 0.000 0.000 0.220 412 S C 0.770 175.348 174.600 -0.036 0.000 1.035 412 S CA 1.782 59.961 58.200 -0.035 0.000 1.031 412 S CB -0.367 62.818 63.200 -0.024 0.000 0.928 412 S HN 0.904 nan 8.310 nan 0.000 0.433 413 D N 2.326 122.699 120.400 -0.045 0.000 2.347 413 D HA 0.302 4.942 4.640 0.000 0.000 0.235 413 D C -2.167 174.099 176.300 -0.056 0.000 1.149 413 D CA -2.428 51.551 54.000 -0.035 0.000 0.850 413 D CB 1.241 42.026 40.800 -0.025 0.000 1.061 413 D HN -0.016 nan 8.370 nan 0.000 0.487 414 P HA -0.041 nan 4.420 nan 0.000 0.242 414 P C 0.564 177.895 177.300 0.052 0.000 1.197 414 P CA 0.600 63.702 63.100 0.004 0.000 0.765 414 P CB 0.270 32.022 31.700 0.087 0.000 0.936 415 Q N -1.263 118.550 119.800 0.022 0.000 2.282 415 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 415 Q C 0.478 176.479 176.000 0.001 0.000 0.878 415 Q CA 0.465 56.297 55.803 0.047 0.000 0.944 415 Q CB 0.377 29.144 28.738 0.049 0.000 1.100 415 Q HN 0.159 nan 8.270 nan 0.000 0.509 416 S N -0.528 115.133 115.700 -0.066 0.000 2.846 416 S HA 0.255 4.725 4.470 0.000 0.000 0.249 416 S C 0.924 175.399 174.600 -0.208 0.000 1.028 416 S CA -0.079 58.064 58.200 -0.094 0.000 1.043 416 S CB 1.053 64.216 63.200 -0.061 0.000 0.990 416 S HN 0.275 nan 8.310 nan 0.000 0.564 417 A N 1.382 123.981 122.820 -0.367 0.000 2.206 417 A HA 0.443 4.763 4.320 0.000 0.000 0.211 417 A C 1.316 178.490 177.584 -0.684 0.000 1.158 417 A CA 0.284 51.903 52.037 -0.698 0.000 0.761 417 A CB -0.467 17.736 19.000 -1.328 0.000 0.801 417 A HN 0.467 nan 8.150 nan 0.000 0.473 418 G N -0.067 108.509 108.800 -0.373 0.000 2.378 418 G HA2 0.463 4.423 3.960 0.000 0.000 0.255 418 G HA3 0.463 4.423 3.960 0.000 0.000 0.255 418 G C -0.258 174.523 174.900 -0.198 0.000 1.270 418 G CA -0.294 44.673 45.100 -0.221 0.000 0.876 418 G HN 0.330 nan 8.290 nan 0.000 0.521 419 R N 0.880 121.272 120.500 -0.179 0.000 2.621 419 R HA 0.573 4.913 4.340 0.000 0.000 0.292 419 R C -0.615 175.729 176.300 0.073 0.000 0.969 419 R CA -0.581 55.476 56.100 -0.072 0.000 0.887 419 R CB 2.162 32.358 30.300 -0.174 0.000 1.180 419 R HN 0.463 nan 8.270 nan 0.000 0.450 420 I N 3.201 123.827 120.570 0.093 0.000 2.439 420 I HA 0.350 4.520 4.170 0.000 0.000 0.283 420 I C -0.930 175.246 176.117 0.097 0.000 1.023 420 I CA -0.896 60.467 61.300 0.105 0.000 1.100 420 I CB 1.878 39.913 38.000 0.057 0.000 1.238 420 I HN 0.213 nan 8.210 nan 0.000 0.445 421 V N 4.886 124.870 119.914 0.116 0.000 2.357 421 V HA 0.408 4.528 4.120 0.000 0.000 0.284 421 V C 0.314 176.374 176.094 -0.057 0.000 1.018 421 V CA -0.632 61.664 62.300 -0.007 0.000 0.841 421 V CB 1.322 33.093 31.823 -0.086 0.000 0.991 421 V HN 0.802 nan 8.190 nan 0.000 0.437 422 S N 4.500 120.125 115.700 -0.125 0.000 2.616 422 S HA 0.817 5.287 4.470 0.000 0.000 0.277 422 S C -0.928 173.511 174.600 -0.267 0.000 1.234 422 S CA -0.426 57.736 58.200 -0.064 0.000 1.028 422 S CB 1.123 64.311 63.200 -0.020 0.000 0.988 422 S HN 0.345 nan 8.310 nan 0.000 0.522 423 F N 0.463 120.452 119.950 0.064 0.000 2.561 423 F HA 0.514 5.041 4.527 0.000 0.000 0.321 423 F C 0.269 176.098 175.800 0.048 0.000 1.065 423 F CA -0.830 57.211 58.000 0.069 0.000 0.934 423 F CB 1.804 40.823 39.000 0.032 0.000 1.215 423 F HN 0.554 nan 8.300 nan 0.000 0.471 424 D N 0.620 121.175 120.400 0.257 0.000 2.192 424 D HA 0.469 5.109 4.640 0.000 0.000 0.246 424 D C 0.693 177.077 176.300 0.140 0.000 1.042 424 D CA -0.168 53.913 54.000 0.134 0.000 0.847 424 D CB 2.061 42.911 40.800 0.084 0.000 1.186 424 D HN 0.591 nan 8.370 nan 0.000 0.461 425 A N 2.982 125.858 122.820 0.094 0.000 2.084 425 A HA -0.104 4.216 4.320 0.000 0.000 0.221 425 A C 1.666 179.293 177.584 0.072 0.000 1.161 425 A CA 2.070 54.156 52.037 0.082 0.000 0.653 425 A CB -0.337 18.696 19.000 0.055 0.000 0.802 425 A HN 0.538 nan 8.150 nan 0.000 0.457 426 A N -2.465 120.393 122.820 0.063 0.000 2.308 426 A HA 0.461 4.781 4.320 0.000 0.000 0.217 426 A C 1.607 179.229 177.584 0.064 0.000 1.216 426 A CA 1.030 53.096 52.037 0.048 0.000 0.864 426 A CB -0.531 18.484 19.000 0.025 0.000 0.902 426 A HN 1.856 nan 8.150 nan 0.000 0.499 427 G N -1.599 107.266 108.800 0.108 0.000 2.144 427 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 427 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 427 G C 0.658 175.695 174.900 0.228 0.000 0.988 427 G CA 0.108 45.303 45.100 0.159 0.000 0.659 427 G HN 1.301 nan 8.290 nan 0.000 0.522 428 G N -0.198 108.684 108.800 0.137 0.000 2.572 428 G HA2 0.594 4.554 3.960 0.000 0.000 0.261 428 G HA3 0.594 4.554 3.960 0.000 0.000 0.261 428 G C 0.229 175.171 174.900 0.069 0.000 1.197 428 G CA -0.029 45.076 45.100 0.008 0.000 0.870 428 G HN 1.228 nan 8.290 nan 0.000 0.548 429 W N 0.034 121.214 121.300 -0.200 0.000 3.479 429 W HA 0.486 5.146 4.660 0.000 0.000 0.304 429 W C -1.542 174.781 176.519 -0.327 0.000 1.243 429 W CA -1.182 55.881 57.345 -0.469 0.000 1.202 429 W CB 0.913 29.895 29.460 -0.796 0.000 1.346 429 W HN 0.396 nan 8.180 nan 0.000 0.539 430 N N 3.175 121.819 118.700 -0.094 0.000 2.461 430 N HA 0.341 5.081 4.740 0.000 0.000 0.284 430 N C -0.827 174.705 175.510 0.037 0.000 1.049 430 N CA -0.646 52.357 53.050 -0.078 0.000 0.889 430 N CB 2.629 41.032 38.487 -0.141 0.000 1.365 430 N HN 0.402 nan 8.380 nan 0.000 0.499 431 I N 2.116 122.781 120.570 0.159 0.000 2.664 431 I HA -0.093 4.077 4.170 0.000 0.000 0.284 431 I C 1.768 177.905 176.117 0.034 0.000 1.154 431 I CA 0.179 61.551 61.300 0.120 0.000 1.402 431 I CB 0.674 38.782 38.000 0.181 0.000 1.395 431 I HN 0.387 nan 8.210 nan 0.000 0.545 432 E N 5.435 125.638 120.200 0.004 0.000 2.072 432 E HA -0.187 4.164 4.350 0.000 0.000 0.191 432 E C 0.615 177.179 176.600 -0.061 0.000 0.985 432 E CA 0.687 57.058 56.400 -0.049 0.000 0.801 432 E CB -0.100 29.556 29.700 -0.074 0.000 0.750 432 E HN 0.762 nan 8.360 nan 0.000 0.452 433 E N 0.471 120.653 120.200 -0.031 0.000 2.160 433 E HA -0.288 4.062 4.350 0.000 0.000 0.180 433 E C 0.260 176.831 176.600 -0.049 0.000 1.452 433 E CA 0.935 57.321 56.400 -0.023 0.000 0.683 433 E CB -1.495 28.201 29.700 -0.007 0.000 1.072 433 E HN 0.365 nan 8.360 nan 0.000 0.332 434 E N -0.837 119.309 120.200 -0.091 0.000 2.614 434 E HA 0.155 4.505 4.350 0.000 0.000 0.192 434 E C 1.145 177.626 176.600 -0.198 0.000 0.930 434 E CA 0.401 56.715 56.400 -0.144 0.000 1.346 434 E CB 0.250 29.785 29.700 -0.275 0.000 1.252 434 E HN 0.599 nan 8.360 nan 0.000 0.647 435 G N 0.852 109.586 108.800 -0.110 0.000 2.383 435 G HA2 -0.324 3.636 3.960 0.000 0.000 0.229 435 G HA3 -0.324 3.636 3.960 0.000 0.000 0.229 435 G C -0.208 174.633 174.900 -0.098 0.000 1.089 435 G CA 0.741 45.807 45.100 -0.056 0.000 0.640 435 G HN 0.333 nan 8.290 nan 0.000 0.510 436 Y N -0.605 119.496 120.300 -0.331 0.000 2.553 436 Y HA 0.909 5.459 4.550 0.000 0.000 0.347 436 Y C -0.493 175.345 175.900 -0.102 0.000 1.019 436 Y CA -1.520 56.457 58.100 -0.204 0.000 1.032 436 Y CB 1.565 39.864 38.460 -0.269 0.000 1.284 436 Y HN 0.412 nan 8.280 nan 0.000 0.466 437 Q N 1.509 121.341 119.800 0.053 0.000 2.472 437 Q HA 0.850 5.190 4.340 0.000 0.000 0.281 437 Q C -2.062 173.993 176.000 0.092 0.000 0.997 437 Q CA -0.308 55.502 55.803 0.012 0.000 0.828 437 Q CB 2.494 31.223 28.738 -0.015 0.000 1.443 437 Q HN 1.277 nan 8.270 nan 0.000 0.390 438 A N 1.018 123.885 122.820 0.078 0.000 2.556 438 A HA 0.903 5.223 4.320 0.000 0.000 0.294 438 A C -1.354 176.275 177.584 0.075 0.000 1.091 438 A CA -0.071 52.022 52.037 0.093 0.000 0.704 438 A CB 1.541 20.605 19.000 0.106 0.000 1.300 438 A HN 1.261 nan 8.150 nan 0.000 0.406 439 V N -1.487 118.478 119.914 0.085 0.000 2.760 439 V HA 1.014 5.134 4.120 0.000 0.000 0.309 439 V C 0.027 176.166 176.094 0.075 0.000 1.077 439 V CA 0.135 62.482 62.300 0.078 0.000 0.910 439 V CB 0.876 32.757 31.823 0.097 0.000 1.008 439 V HN 2.812 nan 8.190 nan 0.000 0.424 440 G N 2.806 111.643 108.800 0.061 0.000 2.355 440 G HA2 0.255 4.215 3.960 0.000 0.000 0.619 440 G HA3 0.255 4.215 3.960 0.000 0.000 0.619 440 G C 0.425 175.358 174.900 0.056 0.000 1.337 440 G CA 0.255 45.391 45.100 0.059 0.000 0.993 440 G HN 2.156 nan 8.290 nan 0.000 0.599 441 S N -1.284 114.452 115.700 0.060 0.000 2.440 441 S HA 0.100 4.570 4.470 0.000 0.000 0.240 441 S C 2.020 176.692 174.600 0.120 0.000 1.014 441 S CA 2.110 60.352 58.200 0.070 0.000 0.980 441 S CB -0.005 63.235 63.200 0.068 0.000 0.775 441 S HN 2.116 nan 8.310 nan 0.000 0.499 442 G N 0.870 109.758 108.800 0.147 0.000 3.192 442 G HA2 0.203 4.163 3.960 0.000 0.000 0.239 442 G HA3 0.203 4.163 3.960 0.000 0.000 0.239 442 G C 1.257 176.271 174.900 0.190 0.000 1.084 442 G CA 0.394 45.659 45.100 0.276 0.000 0.784 442 G HN 0.639 nan 8.290 nan 0.000 0.540 443 S N 0.544 116.298 115.700 0.089 0.000 2.402 443 S HA -0.118 4.352 4.470 0.000 0.000 0.233 443 S C 2.183 176.795 174.600 0.020 0.000 1.030 443 S CA 0.694 58.933 58.200 0.066 0.000 1.003 443 S CB -0.311 62.918 63.200 0.047 0.000 0.813 443 S HN 0.153 nan 8.310 nan 0.000 0.477 444 L N -0.281 120.882 121.223 -0.099 0.000 2.046 444 L HA -0.023 4.318 4.340 0.000 0.000 0.208 444 L C 2.349 179.094 176.870 -0.207 0.000 1.077 444 L CA 1.886 56.590 54.840 -0.227 0.000 0.747 444 L CB -0.927 40.870 42.059 -0.436 0.000 0.896 444 L HN 0.340 nan 8.230 nan 0.000 0.432 445 F N -0.235 119.738 119.950 0.038 0.000 2.163 445 F HA -0.077 4.450 4.527 0.000 0.000 0.297 445 F C 2.609 178.436 175.800 0.046 0.000 1.094 445 F CA 0.974 58.995 58.000 0.035 0.000 1.290 445 F CB -1.159 37.855 39.000 0.022 0.000 1.017 445 F HN 0.068 nan 8.300 nan 0.000 0.483 446 A N 0.510 123.467 122.820 0.227 0.000 1.835 446 A HA -0.209 4.111 4.320 0.000 0.000 0.215 446 A C 2.300 179.963 177.584 0.131 0.000 1.199 446 A CA 1.738 53.871 52.037 0.159 0.000 0.615 446 A CB -0.826 18.260 19.000 0.143 0.000 0.838 446 A HN 0.241 nan 8.150 nan 0.000 0.444 447 K N -0.543 119.944 120.400 0.146 0.000 2.107 447 K HA -0.211 4.109 4.320 0.000 0.000 0.211 447 K C 2.447 179.158 176.600 0.186 0.000 1.049 447 K CA 1.780 58.198 56.287 0.219 0.000 0.927 447 K CB -0.326 32.271 32.500 0.162 0.000 0.714 447 K HN 0.459 nan 8.250 nan 0.000 0.452 448 S N 0.006 115.777 115.700 0.119 0.000 2.387 448 S HA -0.105 4.365 4.470 0.000 0.000 0.226 448 S C 2.053 176.693 174.600 0.067 0.000 1.026 448 S CA 1.525 59.782 58.200 0.096 0.000 0.972 448 S CB -0.123 63.129 63.200 0.086 0.000 0.814 448 S HN 0.402 nan 8.310 nan 0.000 0.477 449 S N 0.992 116.735 115.700 0.072 0.000 2.345 449 S HA -0.038 4.432 4.470 0.000 0.000 0.219 449 S C 1.998 176.581 174.600 -0.028 0.000 1.031 449 S CA 1.404 59.632 58.200 0.046 0.000 0.984 449 S CB -0.501 62.748 63.200 0.081 0.000 0.874 449 S HN 0.610 nan 8.310 nan 0.000 0.451 450 M N 0.965 120.515 119.600 -0.082 0.000 2.530 450 M HA -0.062 4.418 4.480 0.000 0.000 0.261 450 M C 1.960 177.890 176.300 -0.617 0.000 1.067 450 M CA 1.287 56.422 55.300 -0.275 0.000 1.071 450 M CB -0.137 32.308 32.600 -0.258 0.000 1.405 450 M HN 0.347 nan 8.290 nan 0.000 0.478 451 K N 0.193 120.367 120.400 -0.376 0.000 2.001 451 K HA -0.169 4.151 4.320 0.000 0.000 0.208 451 K C 1.833 178.389 176.600 -0.074 0.000 1.048 451 K CA 1.211 57.376 56.287 -0.204 0.000 0.932 451 K CB 0.108 32.649 32.500 0.069 0.000 0.715 451 K HN 0.211 nan 8.250 nan 0.000 0.437 452 K N 0.791 121.173 120.400 -0.030 0.000 2.025 452 K HA -0.081 4.239 4.320 0.000 0.000 0.207 452 K C 1.951 178.558 176.600 0.012 0.000 1.049 452 K CA 1.132 57.425 56.287 0.011 0.000 0.933 452 K CB -0.289 32.222 32.500 0.019 0.000 0.714 452 K HN 0.234 nan 8.250 nan 0.000 0.438 453 L N 0.574 121.792 121.223 -0.008 0.000 2.645 453 L HA -0.012 4.328 4.340 0.000 0.000 0.235 453 L C 1.817 178.718 176.870 0.051 0.000 1.150 453 L CA -0.028 54.820 54.840 0.012 0.000 0.911 453 L CB -0.422 41.643 42.059 0.010 0.000 1.077 453 L HN 0.035 nan 8.230 nan 0.000 0.438 454 Y N 1.061 121.292 120.300 -0.114 0.000 2.286 454 Y HA -0.209 4.341 4.550 0.000 0.000 0.293 454 Y C 2.794 178.688 175.900 -0.009 0.000 1.124 454 Y CA 0.860 58.908 58.100 -0.087 0.000 1.178 454 Y CB -0.226 38.167 38.460 -0.111 0.000 1.010 454 Y HN 0.330 nan 8.280 nan 0.000 0.536 455 S N -0.098 115.568 115.700 -0.057 0.000 2.387 455 S HA -0.311 4.159 4.470 0.000 0.000 0.230 455 S C 1.649 176.166 174.600 -0.138 0.000 1.035 455 S CA 1.621 59.747 58.200 -0.122 0.000 1.014 455 S CB -0.842 62.337 63.200 -0.035 0.000 0.836 455 S HN 0.679 nan 8.310 nan 0.000 0.466 456 Q N 0.773 120.521 119.800 -0.085 0.000 2.561 456 Q HA 0.113 4.453 4.340 0.000 0.000 0.217 456 Q C -0.188 175.761 176.000 -0.086 0.000 0.980 456 Q CA 0.363 56.126 55.803 -0.067 0.000 0.927 456 Q CB -0.399 28.320 28.738 -0.032 0.000 0.980 456 Q HN 0.425 nan 8.270 nan 0.000 0.525 457 V N 0.657 120.479 119.914 -0.153 0.000 2.432 457 V HA 0.036 4.157 4.120 0.000 0.000 0.271 457 V C 0.709 176.736 176.094 -0.111 0.000 1.046 457 V CA 0.465 62.694 62.300 -0.119 0.000 0.945 457 V CB 1.384 33.149 31.823 -0.096 0.000 0.992 457 V HN 0.156 nan 8.190 nan 0.000 0.471 458 T N 2.412 116.922 114.554 -0.073 0.000 3.115 458 T HA 0.151 4.501 4.350 0.000 0.000 0.256 458 T C 0.119 174.781 174.700 -0.062 0.000 0.970 458 T CA 0.468 62.530 62.100 -0.062 0.000 1.010 458 T CB 0.357 69.186 68.868 -0.066 0.000 1.151 458 T HN 0.921 nan 8.240 nan 0.000 0.479 459 D N -1.227 119.080 120.400 -0.154 0.000 2.768 459 D HA 0.318 4.958 4.640 0.000 0.000 0.327 459 D C 1.294 177.149 176.300 -0.741 0.000 1.302 459 D CA 0.112 53.925 54.000 -0.313 0.000 0.897 459 D CB 0.663 41.346 40.800 -0.194 0.000 1.420 459 D HN 0.117 nan 8.370 nan 0.000 0.494 460 G N 0.452 108.581 108.800 -1.119 0.000 2.777 460 G HA2 -0.387 3.573 3.960 0.000 0.000 0.217 460 G HA3 -0.387 3.573 3.960 0.000 0.000 0.217 460 G C 1.049 175.678 174.900 -0.453 0.000 1.295 460 G CA 1.994 46.433 45.100 -1.101 0.000 0.800 460 G HN 0.674 nan 8.290 nan 0.000 0.637 461 D N -0.298 119.951 120.400 -0.252 0.000 2.200 461 D HA -0.184 4.456 4.640 0.000 0.000 0.192 461 D C 2.670 178.899 176.300 -0.118 0.000 1.008 461 D CA 1.754 55.672 54.000 -0.137 0.000 0.872 461 D CB -0.529 40.205 40.800 -0.110 0.000 0.923 461 D HN 0.252 nan 8.370 nan 0.000 0.447 462 S N -1.271 114.340 115.700 -0.149 0.000 2.345 462 S HA -0.071 4.399 4.470 0.000 0.000 0.220 462 S C 2.134 176.702 174.600 -0.054 0.000 1.031 462 S CA 1.874 60.017 58.200 -0.096 0.000 0.996 462 S CB -0.773 62.368 63.200 -0.099 0.000 0.882 462 S HN 0.409 nan 8.310 nan 0.000 0.445 463 G N 1.693 110.455 108.800 -0.063 0.000 2.446 463 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 463 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 463 G C 1.472 176.429 174.900 0.095 0.000 1.168 463 G CA 0.989 46.141 45.100 0.086 0.000 0.771 463 G HN 0.518 nan 8.290 nan 0.000 0.551 464 L N 1.103 122.358 121.223 0.053 0.000 2.129 464 L HA -0.165 4.175 4.340 0.000 0.000 0.212 464 L C 3.190 180.090 176.870 0.050 0.000 1.087 464 L CA 2.156 57.035 54.840 0.066 0.000 0.757 464 L CB -0.173 41.907 42.059 0.036 0.000 0.896 464 L HN 0.457 nan 8.230 nan 0.000 0.434 465 R N -1.542 118.972 120.500 0.024 0.000 2.090 465 R HA -0.091 4.249 4.340 0.000 0.000 0.228 465 R C 1.832 178.154 176.300 0.038 0.000 1.110 465 R CA 1.588 57.699 56.100 0.018 0.000 0.973 465 R CB -1.013 29.282 30.300 -0.007 0.000 0.869 465 R HN 0.206 nan 8.270 nan 0.000 0.440 466 V N 1.834 121.779 119.914 0.051 0.000 2.358 466 V HA -0.167 3.953 4.120 0.000 0.000 0.246 466 V C 2.786 178.929 176.094 0.082 0.000 1.047 466 V CA 1.688 64.026 62.300 0.063 0.000 1.035 466 V CB -0.809 31.060 31.823 0.077 0.000 0.658 466 V HN 0.553 nan 8.190 nan 0.000 0.452 467 A N 0.477 123.359 122.820 0.102 0.000 1.852 467 A HA -0.249 4.071 4.320 0.000 0.000 0.217 467 A C 2.409 180.058 177.584 0.108 0.000 1.215 467 A CA 2.672 54.776 52.037 0.113 0.000 0.641 467 A CB -1.150 17.925 19.000 0.124 0.000 0.838 467 A HN 0.302 nan 8.150 nan 0.000 0.450 468 V N 0.150 120.125 119.914 0.101 0.000 2.370 468 V HA -0.330 3.790 4.120 0.000 0.000 0.252 468 V C 2.576 178.752 176.094 0.136 0.000 1.068 468 V CA 2.646 65.014 62.300 0.114 0.000 1.061 468 V CB -0.793 31.084 31.823 0.090 0.000 0.656 468 V HN 0.794 nan 8.190 nan 0.000 0.455 469 E N -0.311 119.953 120.200 0.106 0.000 2.107 469 E HA -0.155 4.195 4.350 0.000 0.000 0.191 469 E C 2.252 178.947 176.600 0.157 0.000 0.982 469 E CA 1.064 57.535 56.400 0.118 0.000 0.809 469 E CB -0.198 29.536 29.700 0.057 0.000 0.756 469 E HN 0.585 nan 8.360 nan 0.000 0.459 470 A N 1.158 124.050 122.820 0.121 0.000 1.877 470 A HA -0.160 4.160 4.320 0.000 0.000 0.216 470 A C 2.186 179.850 177.584 0.133 0.000 1.186 470 A CA 1.170 53.278 52.037 0.118 0.000 0.620 470 A CB -0.785 18.271 19.000 0.093 0.000 0.822 470 A HN 0.307 nan 8.150 nan 0.000 0.443 471 L N -2.109 119.194 121.223 0.133 0.000 2.081 471 L HA -0.264 4.076 4.340 0.000 0.000 0.212 471 L C 2.592 179.529 176.870 0.112 0.000 1.080 471 L CA 2.048 56.960 54.840 0.119 0.000 0.754 471 L CB -0.688 41.445 42.059 0.123 0.000 0.893 471 L HN 0.605 nan 8.230 nan 0.000 0.433 472 Y N 0.851 121.179 120.300 0.047 0.000 2.145 472 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 472 Y C 2.377 178.284 175.900 0.012 0.000 1.145 472 Y CA 1.822 59.940 58.100 0.030 0.000 1.148 472 Y CB -0.084 38.396 38.460 0.034 0.000 0.981 472 Y HN 0.189 nan 8.280 nan 0.000 0.507 473 D N -0.160 120.328 120.400 0.147 0.000 2.219 473 D HA -0.111 4.529 4.640 0.000 0.000 0.205 473 D C 2.196 178.478 176.300 -0.030 0.000 0.970 473 D CA 1.076 55.115 54.000 0.065 0.000 0.851 473 D CB -0.349 40.526 40.800 0.125 0.000 0.943 473 D HN 0.486 nan 8.370 nan 0.000 0.488 474 A N 1.375 124.209 122.820 0.023 0.000 1.841 474 A HA -0.117 4.204 4.320 0.000 0.000 0.216 474 A C 2.314 179.830 177.584 -0.114 0.000 1.199 474 A CA 2.361 54.421 52.037 0.040 0.000 0.621 474 A CB -0.913 18.144 19.000 0.095 0.000 0.835 474 A HN 0.227 nan 8.150 nan 0.000 0.445 475 A N -0.943 121.791 122.820 -0.145 0.000 2.178 475 A HA -0.130 4.190 4.320 0.000 0.000 0.218 475 A C 1.631 179.041 177.584 -0.290 0.000 1.157 475 A CA 1.938 53.854 52.037 -0.201 0.000 0.689 475 A CB -0.684 18.193 19.000 -0.206 0.000 0.787 475 A HN 0.577 nan 8.150 nan 0.000 0.465 476 D N -1.066 119.128 120.400 -0.344 0.000 2.317 476 D HA -0.038 4.603 4.640 0.000 0.000 0.211 476 D C 0.906 177.005 176.300 -0.335 0.000 0.966 476 D CA 1.091 54.893 54.000 -0.331 0.000 0.876 476 D CB 0.202 40.839 40.800 -0.273 0.000 0.927 476 D HN 0.406 nan 8.370 nan 0.000 0.519 477 D N -1.112 118.991 120.400 -0.494 0.000 2.415 477 D HA -0.002 4.638 4.640 0.000 0.000 0.269 477 D C -0.295 175.649 176.300 -0.593 0.000 1.099 477 D CA 0.036 53.599 54.000 -0.728 0.000 0.865 477 D CB 0.351 40.301 40.800 -1.417 0.000 1.359 477 D HN 0.064 nan 8.370 nan 0.000 0.506 478 D N 1.019 121.177 120.400 -0.404 0.000 2.428 478 D HA 0.071 4.712 4.640 0.000 0.000 0.221 478 D C 1.231 177.490 176.300 -0.068 0.000 1.123 478 D CA -0.163 53.794 54.000 -0.072 0.000 0.869 478 D CB 0.956 41.833 40.800 0.128 0.000 1.032 478 D HN -0.161 nan 8.370 nan 0.000 0.506 479 S N 2.326 117.994 115.700 -0.053 0.000 2.537 479 S HA -0.105 4.365 4.470 0.000 0.000 0.240 479 S C 1.512 176.095 174.600 -0.027 0.000 0.981 479 S CA 0.504 58.674 58.200 -0.050 0.000 0.948 479 S CB -0.005 63.171 63.200 -0.040 0.000 0.759 479 S HN 0.413 nan 8.310 nan 0.000 0.531 480 A N 0.395 123.213 122.820 -0.004 0.000 2.348 480 A HA 0.384 4.704 4.320 0.000 0.000 0.224 480 A C 1.861 179.449 177.584 0.007 0.000 1.227 480 A CA 0.351 52.391 52.037 0.006 0.000 0.885 480 A CB -0.271 18.742 19.000 0.022 0.000 0.933 480 A HN 0.466 nan 8.150 nan 0.000 0.506 481 T N -0.415 114.138 114.554 -0.002 0.000 2.925 481 T HA 0.399 4.749 4.350 0.000 0.000 0.245 481 T C 1.055 175.741 174.700 -0.023 0.000 1.025 481 T CA 1.015 63.115 62.100 0.000 0.000 1.149 481 T CB -0.212 68.660 68.868 0.006 0.000 0.866 481 T HN 1.490 nan 8.240 nan 0.000 0.437 482 G N 1.262 110.029 108.800 -0.055 0.000 3.450 482 G HA2 0.170 4.130 3.960 0.000 0.000 0.668 482 G HA3 0.170 4.130 3.960 0.000 0.000 0.668 482 G C 0.192 175.047 174.900 -0.075 0.000 0.941 482 G CA -0.446 44.614 45.100 -0.067 0.000 0.766 482 G HN 0.626 nan 8.290 nan 0.000 0.451 483 G N 2.570 111.301 108.800 -0.115 0.000 2.504 483 G HA2 0.808 4.768 3.960 0.000 0.000 0.257 483 G HA3 0.808 4.768 3.960 0.000 0.000 0.257 483 G C -2.088 172.773 174.900 -0.066 0.000 1.451 483 G CA -0.472 44.566 45.100 -0.104 0.000 1.059 483 G HN 0.721 nan 8.290 nan 0.000 0.550 484 P HA 0.260 nan 4.420 nan 0.000 0.286 484 P C -1.273 175.859 177.300 -0.280 0.000 1.269 484 P CA -0.358 62.649 63.100 -0.155 0.000 0.787 484 P CB 1.449 33.203 31.700 0.090 0.000 0.920 485 D N 2.816 122.929 120.400 -0.477 0.000 2.428 485 D HA 0.139 4.779 4.640 0.000 0.000 0.221 485 D C 1.047 177.099 176.300 -0.413 0.000 1.123 485 D CA -0.186 53.612 54.000 -0.338 0.000 0.869 485 D CB 0.323 40.978 40.800 -0.243 0.000 1.032 485 D HN 0.168 nan 8.370 nan 0.000 0.506 486 L N 2.762 123.861 121.223 -0.206 0.000 2.005 486 L HA -0.116 4.224 4.340 0.000 0.000 0.207 486 L C 2.364 179.217 176.870 -0.029 0.000 1.072 486 L CA 0.505 55.314 54.840 -0.051 0.000 0.744 486 L CB -0.474 41.617 42.059 0.054 0.000 0.895 486 L HN 0.291 nan 8.230 nan 0.000 0.433 487 V N -0.147 119.744 119.914 -0.037 0.000 2.546 487 V HA -0.298 3.822 4.120 0.000 0.000 0.254 487 V C 2.449 178.529 176.094 -0.024 0.000 1.076 487 V CA 1.912 64.200 62.300 -0.020 0.000 1.087 487 V CB -0.728 31.081 31.823 -0.023 0.000 0.674 487 V HN 0.437 nan 8.190 nan 0.000 0.470 488 R N -1.079 119.388 120.500 -0.056 0.000 2.419 488 R HA 0.291 4.631 4.340 0.000 0.000 0.235 488 R C 1.347 177.627 176.300 -0.034 0.000 0.899 488 R CA 0.658 56.730 56.100 -0.046 0.000 1.048 488 R CB 0.897 31.158 30.300 -0.064 0.000 1.182 488 R HN 0.521 nan 8.270 nan 0.000 0.544 489 G N 2.213 110.977 108.800 -0.060 0.000 2.298 489 G HA2 -0.198 3.762 3.960 0.000 0.000 0.287 489 G HA3 -0.198 3.762 3.960 0.000 0.000 0.287 489 G C -0.184 174.718 174.900 0.002 0.000 1.075 489 G CA 0.229 45.369 45.100 0.067 0.000 0.960 489 G HN 0.199 nan 8.290 nan 0.000 0.502 490 I N -0.758 119.598 120.570 -0.358 0.000 2.433 490 I HA 0.742 4.912 4.170 0.000 0.000 0.292 490 I C -0.173 175.618 176.117 -0.543 0.000 1.001 490 I CA -0.809 60.347 61.300 -0.241 0.000 1.119 490 I CB 1.369 39.280 38.000 -0.148 0.000 1.289 490 I HN -0.013 nan 8.210 nan 0.000 0.438 491 F N 4.520 124.480 119.950 0.017 0.000 2.599 491 F HA 0.509 5.036 4.527 0.000 0.000 0.311 491 F C -2.218 173.597 175.800 0.024 0.000 1.076 491 F CA -2.203 55.813 58.000 0.026 0.000 0.937 491 F CB 1.634 40.650 39.000 0.026 0.000 1.282 491 F HN 0.235 nan 8.300 nan 0.000 0.460 492 P HA -0.005 nan 4.420 nan 0.000 0.264 492 P C -0.164 177.207 177.300 0.118 0.000 1.173 492 P CA 0.154 63.332 63.100 0.131 0.000 0.761 492 P CB 0.282 32.065 31.700 0.139 0.000 0.794 493 T N -0.214 114.386 114.554 0.076 0.000 2.927 493 T HA 0.766 5.116 4.350 0.000 0.000 0.281 493 T C -0.358 174.376 174.700 0.058 0.000 0.998 493 T CA -0.548 61.585 62.100 0.055 0.000 1.019 493 T CB 1.388 70.265 68.868 0.015 0.000 1.061 493 T HN 0.528 nan 8.240 nan 0.000 0.518 494 A N 0.695 123.546 122.820 0.051 0.000 2.602 494 A HA 0.769 5.089 4.320 0.000 0.000 0.290 494 A C -1.309 176.309 177.584 0.058 0.000 1.114 494 A CA -0.788 51.288 52.037 0.064 0.000 0.683 494 A CB 1.652 20.697 19.000 0.076 0.000 1.281 494 A HN 0.998 nan 8.150 nan 0.000 0.416 495 V N 0.733 120.693 119.914 0.077 0.000 2.841 495 V HA 0.557 4.677 4.120 0.000 0.000 0.310 495 V C -0.933 175.222 176.094 0.102 0.000 1.090 495 V CA -0.278 62.067 62.300 0.076 0.000 0.930 495 V CB 1.961 33.829 31.823 0.075 0.000 1.014 495 V HN 0.758 nan 8.190 nan 0.000 0.425 496 I N 4.547 125.176 120.570 0.097 0.000 2.509 496 I HA 0.581 4.752 4.170 0.000 0.000 0.293 496 I C -1.105 175.073 176.117 0.103 0.000 1.020 496 I CA -0.526 60.855 61.300 0.135 0.000 1.088 496 I CB 2.006 40.100 38.000 0.155 0.000 1.267 496 I HN 0.451 nan 8.210 nan 0.000 0.430 497 I N 5.342 125.977 120.570 0.110 0.000 2.499 497 I HA 0.416 4.586 4.170 0.000 0.000 0.288 497 I C -1.230 174.915 176.117 0.047 0.000 1.048 497 I CA -0.487 60.864 61.300 0.085 0.000 1.062 497 I CB 1.723 39.808 38.000 0.142 0.000 1.238 497 I HN 0.532 nan 8.210 nan 0.000 0.426 498 D N 4.248 124.596 120.400 -0.087 0.000 2.781 498 D HA 0.525 5.165 4.640 0.000 0.000 0.295 498 D C 0.836 176.628 176.300 -0.847 0.000 1.143 498 D CA -0.644 53.132 54.000 -0.373 0.000 1.076 498 D CB 0.873 41.624 40.800 -0.081 0.000 1.444 498 D HN 0.360 nan 8.370 nan 0.000 0.567 499 A N -0.562 121.644 122.820 -1.023 0.000 2.139 499 A HA -0.180 4.140 4.320 0.000 0.000 0.221 499 A C 1.397 178.911 177.584 -0.116 0.000 1.159 499 A CA 1.661 53.257 52.037 -0.735 0.000 0.662 499 A CB -0.806 18.035 19.000 -0.264 0.000 0.796 499 A HN 0.537 nan 8.150 nan 0.000 0.463 500 D N -1.200 119.155 120.400 -0.076 0.000 2.289 500 D HA 0.302 4.942 4.640 0.000 0.000 0.207 500 D C 1.179 177.460 176.300 -0.031 0.000 0.966 500 D CA 1.474 55.474 54.000 0.000 0.000 0.868 500 D CB 0.402 41.185 40.800 -0.029 0.000 0.943 500 D HN 0.575 nan 8.370 nan 0.000 0.514 501 G N -0.304 108.454 108.800 -0.071 0.000 2.325 501 G HA2 0.315 4.275 3.960 0.000 0.000 0.285 501 G HA3 0.315 4.275 3.960 0.000 0.000 0.285 501 G C -1.555 173.221 174.900 -0.208 0.000 1.303 501 G CA -0.253 44.591 45.100 -0.426 0.000 0.970 501 G HN 0.292 nan 8.290 nan 0.000 0.490 502 A N -1.030 121.659 122.820 -0.219 0.000 2.318 502 A HA 0.889 5.209 4.320 0.000 0.000 0.324 502 A C -0.486 177.064 177.584 -0.056 0.000 1.170 502 A CA -0.486 51.506 52.037 -0.075 0.000 0.810 502 A CB 1.862 20.838 19.000 -0.039 0.000 1.198 502 A HN 1.833 nan 8.150 nan 0.000 0.484 503 V N 2.200 122.106 119.914 -0.013 0.000 2.888 503 V HA 0.277 4.397 4.120 0.000 0.000 0.309 503 V C -1.015 175.086 176.094 0.011 0.000 1.114 503 V CA -0.881 61.413 62.300 -0.009 0.000 0.940 503 V CB 2.302 34.118 31.823 -0.012 0.000 1.021 503 V HN 0.958 nan 8.190 nan 0.000 0.426 504 D N 2.495 122.898 120.400 0.005 0.000 2.371 504 D HA 0.184 4.824 4.640 0.000 0.000 0.256 504 D C -0.096 176.210 176.300 0.011 0.000 1.193 504 D CA 0.206 54.212 54.000 0.009 0.000 0.881 504 D CB 1.808 42.608 40.800 -0.000 0.000 1.143 504 D HN 0.225 nan 8.370 nan 0.000 0.473 505 V N 5.956 125.883 119.914 0.021 0.000 2.485 505 V HA 0.046 4.167 4.120 0.000 0.000 0.287 505 V C -1.754 174.342 176.094 0.005 0.000 1.022 505 V CA -1.054 61.256 62.300 0.016 0.000 1.067 505 V CB 0.388 32.228 31.823 0.029 0.000 0.967 505 V HN 0.405 nan 8.190 nan 0.000 0.479 506 P HA 0.101 nan 4.420 nan 0.000 0.269 506 P C 0.879 178.163 177.300 -0.027 0.000 1.209 506 P CA -0.305 62.786 63.100 -0.015 0.000 0.776 506 P CB 0.503 32.190 31.700 -0.022 0.000 0.876 507 E N 0.645 120.830 120.200 -0.025 0.000 2.160 507 E HA -0.186 4.164 4.350 0.000 0.000 0.195 507 E C 1.168 177.685 176.600 -0.137 0.000 0.991 507 E CA 1.421 57.793 56.400 -0.047 0.000 0.810 507 E CB -0.692 29.008 29.700 0.001 0.000 0.742 507 E HN 0.272 nan 8.360 nan 0.000 0.466 508 S N 1.337 116.971 115.700 -0.110 0.000 2.369 508 S HA -0.261 4.209 4.470 0.000 0.000 0.225 508 S C 1.991 176.504 174.600 -0.146 0.000 1.043 508 S CA 1.695 59.815 58.200 -0.132 0.000 1.074 508 S CB -0.425 62.727 63.200 -0.081 0.000 0.962 508 S HN 0.296 nan 8.310 nan 0.000 0.433 509 R N 0.543 120.984 120.500 -0.099 0.000 2.148 509 R HA 0.073 4.413 4.340 0.000 0.000 0.227 509 R C 2.104 178.346 176.300 -0.098 0.000 1.103 509 R CA 0.863 56.912 56.100 -0.086 0.000 0.983 509 R CB -0.288 29.980 30.300 -0.055 0.000 0.874 509 R HN 0.434 nan 8.270 nan 0.000 0.451 510 I N -0.077 120.428 120.570 -0.108 0.000 2.193 510 I HA -0.187 3.983 4.170 0.000 0.000 0.240 510 I C 2.486 178.469 176.117 -0.223 0.000 1.084 510 I CA 1.192 62.435 61.300 -0.096 0.000 1.365 510 I CB -0.376 37.610 38.000 -0.025 0.000 1.064 510 I HN 0.186 nan 8.210 nan 0.000 0.410 511 A N 0.355 122.868 122.820 -0.512 0.000 1.908 511 A HA -0.294 4.026 4.320 0.000 0.000 0.218 511 A C 2.312 179.608 177.584 -0.479 0.000 1.181 511 A CA 2.139 53.539 52.037 -1.062 0.000 0.627 511 A CB -0.767 17.403 19.000 -1.382 0.000 0.818 511 A HN 0.546 nan 8.150 nan 0.000 0.445 512 E N -0.099 119.928 120.200 -0.288 0.000 2.012 512 E HA -0.219 4.131 4.350 0.000 0.000 0.197 512 E C 2.004 178.539 176.600 -0.108 0.000 1.007 512 E CA 1.432 57.737 56.400 -0.157 0.000 0.816 512 E CB -0.358 29.269 29.700 -0.121 0.000 0.762 512 E HN 0.552 nan 8.360 nan 0.000 0.451 513 L N 0.561 121.728 121.223 -0.093 0.000 2.064 513 L HA -0.304 4.036 4.340 0.000 0.000 0.216 513 L C 2.702 179.549 176.870 -0.039 0.000 1.077 513 L CA 1.570 56.377 54.840 -0.056 0.000 0.766 513 L CB -0.472 41.566 42.059 -0.037 0.000 0.890 513 L HN 0.335 nan 8.230 nan 0.000 0.435 514 A N -0.379 122.431 122.820 -0.018 0.000 1.858 514 A HA -0.220 4.100 4.320 0.000 0.000 0.216 514 A C 2.320 179.911 177.584 0.012 0.000 1.190 514 A CA 1.600 53.671 52.037 0.057 0.000 0.617 514 A CB -0.505 18.647 19.000 0.254 0.000 0.827 514 A HN 0.343 nan 8.150 nan 0.000 0.443 515 R N -0.563 119.946 120.500 0.016 0.000 2.096 515 R HA -0.104 4.236 4.340 0.000 0.000 0.235 515 R C 2.477 178.752 176.300 -0.041 0.000 1.127 515 R CA 1.063 57.166 56.100 0.006 0.000 0.968 515 R CB -0.513 29.791 30.300 0.007 0.000 0.861 515 R HN 0.542 nan 8.270 nan 0.000 0.440 516 A N 1.839 124.627 122.820 -0.054 0.000 1.859 516 A HA -0.200 4.120 4.320 0.000 0.000 0.217 516 A C 2.059 179.586 177.584 -0.095 0.000 1.198 516 A CA 1.530 53.529 52.037 -0.064 0.000 0.629 516 A CB -0.485 18.480 19.000 -0.058 0.000 0.830 516 A HN 0.107 nan 8.150 nan 0.000 0.446 517 I N 0.058 120.547 120.570 -0.135 0.000 2.208 517 I HA -0.244 3.926 4.170 0.000 0.000 0.245 517 I C 2.457 178.384 176.117 -0.317 0.000 1.097 517 I CA 1.350 62.509 61.300 -0.234 0.000 1.363 517 I CB -1.551 36.258 38.000 -0.320 0.000 1.051 517 I HN 0.324 nan 8.210 nan 0.000 0.413 518 I N 0.869 121.262 120.570 -0.294 0.000 2.163 518 I HA -0.280 3.891 4.170 0.000 0.000 0.243 518 I C 2.553 178.605 176.117 -0.108 0.000 1.085 518 I CA 1.466 62.635 61.300 -0.218 0.000 1.347 518 I CB -0.476 37.486 38.000 -0.063 0.000 1.044 518 I HN 0.234 nan 8.210 nan 0.000 0.408 519 E N 0.757 120.911 120.200 -0.076 0.000 2.031 519 E HA -0.204 4.146 4.350 0.000 0.000 0.193 519 E C 2.357 178.927 176.600 -0.049 0.000 0.994 519 E CA 1.940 58.313 56.400 -0.045 0.000 0.800 519 E CB -0.128 29.551 29.700 -0.035 0.000 0.752 519 E HN 0.559 nan 8.360 nan 0.000 0.447 520 S N 0.858 116.519 115.700 -0.065 0.000 2.382 520 S HA -0.146 4.324 4.470 0.000 0.000 0.228 520 S C 1.931 176.502 174.600 -0.049 0.000 1.027 520 S CA 0.829 58.997 58.200 -0.053 0.000 0.991 520 S CB -0.243 62.924 63.200 -0.055 0.000 0.823 520 S HN 0.133 nan 8.310 nan 0.000 0.469 521 R N 0.939 121.395 120.500 -0.073 0.000 2.148 521 R HA 0.220 4.560 4.340 0.000 0.000 0.223 521 R C 1.424 177.716 176.300 -0.014 0.000 1.088 521 R CA 0.440 56.514 56.100 -0.043 0.000 0.985 521 R CB -0.208 30.055 30.300 -0.062 0.000 0.880 521 R HN 0.348 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.688 115.700 -0.021 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 -0.001 0.000 1.107 522 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517