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 2v1d_1_B DATA FIRST_RESID 308 DATA SEQUENCE RKPPKGMFLS QEDVEAVSAN ATAATTVLRQ LDMELVSVKR QIQNIKQTNS DATA SEQUENCE ALKEKLDGGI EPYRLPEVIQ KCNARWTTEE QLLAVQAIRK YGRDFQAISD DATA SEQUENCE VIGNKSVVQV KNFFVNYRRR FNIDEVLQEW EAE 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 308 R HA 0.000 nan 4.340 nan 0.000 0.208 308 R C 0.000 176.282 176.300 -0.029 0.000 0.893 308 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 308 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 309 K N 1.078 121.457 120.400 -0.035 0.000 2.536 309 K HA 0.520 4.840 4.320 -0.000 0.000 0.269 309 K C -2.495 174.074 176.600 -0.051 0.000 0.965 309 K CA -1.506 54.751 56.287 -0.050 0.000 0.860 309 K CB 2.283 34.745 32.500 -0.062 0.000 1.423 309 K HN -0.223 nan 8.250 nan 0.000 0.438 310 P HA 0.093 nan 4.420 nan 0.000 0.273 310 P C -2.534 174.733 177.300 -0.055 0.000 1.252 310 P CA -0.712 62.353 63.100 -0.059 0.000 0.809 310 P CB -0.362 31.285 31.700 -0.088 0.000 1.017 311 P HA 0.215 nan 4.420 nan 0.000 0.274 311 P C -0.661 176.610 177.300 -0.049 0.000 1.256 311 P CA -0.290 62.791 63.100 -0.033 0.000 0.795 311 P CB 0.422 32.114 31.700 -0.014 0.000 1.038 312 K N 0.528 120.905 120.400 -0.038 0.000 2.379 312 K HA 0.340 4.660 4.320 -0.000 0.000 0.284 312 K C 1.211 177.796 176.600 -0.025 0.000 1.044 312 K CA 1.121 57.379 56.287 -0.048 0.000 0.974 312 K CB -0.501 31.982 32.500 -0.028 0.000 0.962 312 K HN 0.754 nan 8.250 nan 0.000 0.474 313 G N 2.917 111.677 108.800 -0.067 0.000 2.179 313 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 313 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 313 G C 0.080 175.101 174.900 0.202 0.000 0.977 313 G CA 0.198 45.346 45.100 0.080 0.000 0.641 313 G HN 0.524 nan 8.290 nan 0.000 0.533 314 M N 0.334 119.966 119.600 0.055 0.000 2.233 314 M HA 0.678 5.158 4.480 -0.000 0.000 0.350 314 M C -0.647 175.674 176.300 0.035 0.000 1.176 314 M CA -0.070 55.296 55.300 0.110 0.000 1.150 314 M CB 0.183 32.801 32.600 0.030 0.000 1.530 314 M HN 0.041 nan 8.290 nan 0.000 0.459 315 F N 5.830 125.780 119.950 0.000 0.000 2.460 315 F HA 0.487 5.014 4.527 0.000 0.000 0.341 315 F C -0.822 174.978 175.800 0.000 0.000 1.130 315 F CA -0.470 57.530 58.000 0.000 0.000 0.962 315 F CB 0.895 39.895 39.000 0.000 0.000 1.171 315 F HN 0.365 nan 8.300 nan 0.000 0.436 316 L N 3.578 124.850 121.223 0.081 0.000 2.472 316 L HA 0.267 4.607 4.340 -0.000 0.000 0.256 316 L C -0.065 176.824 176.870 0.031 0.000 1.560 316 L CA -0.499 54.372 54.840 0.052 0.000 0.805 316 L CB 0.844 42.913 42.059 0.018 0.000 1.017 316 L HN 0.514 nan 8.230 nan 0.000 0.519 317 S N -1.178 114.555 115.700 0.056 0.000 2.584 317 S HA 0.211 4.681 4.470 -0.000 0.000 0.273 317 S C 1.017 175.634 174.600 0.028 0.000 1.311 317 S CA -0.286 57.936 58.200 0.037 0.000 1.034 317 S CB 2.194 65.426 63.200 0.053 0.000 0.939 317 S HN 0.504 nan 8.310 nan 0.000 0.513 318 Q N 1.747 121.557 119.800 0.017 0.000 2.047 318 Q HA -0.282 4.058 4.340 -0.000 0.000 0.211 318 Q C 1.928 177.939 176.000 0.017 0.000 1.005 318 Q CA 2.799 58.611 55.803 0.014 0.000 0.866 318 Q CB -0.842 27.901 28.738 0.009 0.000 0.938 318 Q HN 0.981 nan 8.270 nan 0.000 0.414 319 E N -0.782 119.429 120.200 0.019 0.000 2.086 319 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 319 E C 1.326 177.939 176.600 0.021 0.000 1.012 319 E CA 1.821 58.233 56.400 0.019 0.000 0.812 319 E CB -0.223 29.489 29.700 0.021 0.000 0.743 319 E HN 0.478 nan 8.360 nan 0.000 0.453 320 D N -0.210 120.207 120.400 0.029 0.000 2.123 320 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 320 D C 2.117 178.432 176.300 0.025 0.000 0.976 320 D CA 0.897 54.914 54.000 0.030 0.000 0.831 320 D CB -0.253 40.575 40.800 0.045 0.000 0.974 320 D HN 0.080 nan 8.370 nan 0.000 0.469 321 V N 1.483 121.412 119.914 0.025 0.000 2.250 321 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 321 V C 2.204 178.307 176.094 0.015 0.000 1.060 321 V CA 2.014 64.326 62.300 0.020 0.000 1.030 321 V CB -0.522 31.311 31.823 0.018 0.000 0.643 321 V HN 0.286 nan 8.190 nan 0.000 0.445 322 E N 0.141 120.349 120.200 0.013 0.000 2.110 322 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 322 E C 2.156 178.762 176.600 0.009 0.000 0.988 322 E CA 1.257 57.663 56.400 0.010 0.000 0.804 322 E CB -0.326 29.380 29.700 0.009 0.000 0.745 322 E HN 0.632 nan 8.360 nan 0.000 0.458 323 A N 0.744 123.570 122.820 0.010 0.000 2.167 323 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 323 A C 2.128 179.717 177.584 0.008 0.000 1.151 323 A CA 0.492 52.534 52.037 0.008 0.000 0.735 323 A CB 0.199 19.204 19.000 0.009 0.000 0.802 323 A HN 0.099 nan 8.150 nan 0.000 0.467 324 V N 0.270 120.189 119.914 0.009 0.000 3.650 324 V HA -0.034 4.086 4.120 -0.000 0.000 0.271 324 V C 2.211 178.309 176.094 0.007 0.000 1.281 324 V CA 1.496 63.801 62.300 0.008 0.000 1.120 324 V CB 0.051 31.881 31.823 0.010 0.000 0.856 324 V HN 0.708 nan 8.190 nan 0.000 0.443 325 S N 0.478 116.182 115.700 0.007 0.000 2.502 325 S HA 0.178 4.648 4.470 -0.000 0.000 0.228 325 S C 2.161 176.764 174.600 0.005 0.000 1.061 325 S CA 0.660 58.864 58.200 0.006 0.000 0.935 325 S CB -0.014 63.190 63.200 0.007 0.000 0.809 325 S HN 0.439 nan 8.310 nan 0.000 0.510 326 A N 3.087 125.910 122.820 0.005 0.000 1.984 326 A HA -0.225 4.095 4.320 -0.000 0.000 0.224 326 A C 1.022 178.608 177.584 0.003 0.000 1.256 326 A CA 2.225 54.264 52.037 0.004 0.000 0.679 326 A CB -1.301 17.701 19.000 0.004 0.000 0.829 326 A HN 0.961 nan 8.150 nan 0.000 0.483 327 N N -5.365 113.337 118.700 0.003 0.000 3.316 327 N HA 0.635 5.375 4.740 -0.000 0.000 0.300 327 N C 0.541 176.053 175.510 0.003 0.000 1.567 327 N CA 0.063 53.114 53.050 0.003 0.000 0.821 327 N CB 0.452 38.940 38.487 0.002 0.000 1.748 327 N HN 0.183 nan 8.380 nan 0.000 0.603 328 A N -0.414 122.407 122.820 0.002 0.000 1.851 328 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 328 A C 1.622 179.207 177.584 0.002 0.000 1.195 328 A CA 2.533 54.571 52.037 0.002 0.000 0.622 328 A CB -1.587 17.414 19.000 0.002 0.000 0.831 328 A HN 0.902 nan 8.150 nan 0.000 0.444 329 T N -3.364 111.190 114.554 0.002 0.000 3.214 329 T HA 0.578 4.928 4.350 -0.000 0.000 0.264 329 T C 1.222 175.923 174.700 0.001 0.000 1.012 329 T CA 0.640 62.740 62.100 0.001 0.000 0.901 329 T CB 0.431 69.299 68.868 0.001 0.000 1.070 329 T HN 0.530 nan 8.240 nan 0.000 0.561 330 A N 1.088 123.909 122.820 0.002 0.000 2.125 330 A HA 0.344 4.664 4.320 -0.000 0.000 0.219 330 A C 2.540 180.125 177.584 0.002 0.000 1.156 330 A CA 1.315 53.354 52.037 0.002 0.000 0.671 330 A CB -1.007 17.994 19.000 0.003 0.000 0.794 330 A HN 0.734 nan 8.150 nan 0.000 0.459 331 A N -0.441 122.380 122.820 0.002 0.000 1.841 331 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 331 A C 2.312 179.897 177.584 0.001 0.000 1.195 331 A CA 2.226 54.264 52.037 0.002 0.000 0.611 331 A CB -1.275 17.727 19.000 0.003 0.000 0.835 331 A HN 0.460 nan 8.150 nan 0.000 0.443 332 T N -0.729 113.825 114.554 0.000 0.000 2.951 332 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 332 T C 1.881 176.580 174.700 -0.002 0.000 1.073 332 T CA 1.509 63.609 62.100 -0.001 0.000 1.134 332 T CB -0.584 68.284 68.868 -0.001 0.000 0.884 332 T HN 0.465 nan 8.240 nan 0.000 0.479 333 T N 2.270 116.823 114.554 -0.001 0.000 2.516 333 T HA -0.140 4.210 4.350 -0.000 0.000 0.261 333 T C 2.149 176.847 174.700 -0.003 0.000 1.130 333 T CA 1.494 63.593 62.100 -0.002 0.000 1.193 333 T CB -0.793 68.075 68.868 -0.001 0.000 0.864 333 T HN 0.117 nan 8.240 nan 0.000 0.410 334 V N 1.492 121.405 119.914 -0.002 0.000 2.392 334 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 334 V C 2.382 178.472 176.094 -0.006 0.000 1.059 334 V CA 1.429 63.727 62.300 -0.004 0.000 1.051 334 V CB -0.634 31.188 31.823 -0.002 0.000 0.658 334 V HN 0.456 nan 8.190 nan 0.000 0.455 335 L N -1.014 120.205 121.223 -0.006 0.000 2.456 335 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 335 L C 2.552 179.417 176.870 -0.008 0.000 1.148 335 L CA 1.077 55.912 54.840 -0.008 0.000 0.825 335 L CB -0.462 41.593 42.059 -0.006 0.000 0.937 335 L HN 0.278 nan 8.230 nan 0.000 0.450 336 R N -0.629 119.867 120.500 -0.006 0.000 2.087 336 R HA -0.050 4.290 4.340 -0.000 0.000 0.216 336 R C 2.199 178.495 176.300 -0.007 0.000 1.114 336 R CA 0.417 56.513 56.100 -0.006 0.000 1.002 336 R CB 0.018 30.315 30.300 -0.005 0.000 0.903 336 R HN 0.148 nan 8.270 nan 0.000 0.445 337 Q N 0.681 120.477 119.800 -0.006 0.000 2.173 337 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 337 Q C 1.931 177.925 176.000 -0.009 0.000 0.989 337 Q CA 1.595 57.393 55.803 -0.007 0.000 0.872 337 Q CB -0.090 28.644 28.738 -0.006 0.000 0.909 337 Q HN 0.309 nan 8.270 nan 0.000 0.420 338 L N -0.439 120.777 121.223 -0.011 0.000 2.068 338 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 338 L C 1.700 178.561 176.870 -0.014 0.000 1.076 338 L CA 1.118 55.950 54.840 -0.015 0.000 0.753 338 L CB -0.538 41.510 42.059 -0.019 0.000 0.910 338 L HN 0.193 nan 8.230 nan 0.000 0.439 339 D N -0.115 120.278 120.400 -0.012 0.000 2.190 339 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 339 D C 2.294 178.588 176.300 -0.010 0.000 0.992 339 D CA 1.323 55.316 54.000 -0.011 0.000 0.854 339 D CB 0.039 40.833 40.800 -0.009 0.000 0.936 339 D HN 0.221 nan 8.370 nan 0.000 0.462 340 M N -0.237 119.358 119.600 -0.009 0.000 2.134 340 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 340 M C 2.023 178.318 176.300 -0.008 0.000 1.076 340 M CA 0.820 56.115 55.300 -0.008 0.000 1.143 340 M CB -0.075 32.521 32.600 -0.006 0.000 1.346 340 M HN -0.132 nan 8.290 nan 0.000 0.421 341 E N 0.819 121.014 120.200 -0.009 0.000 2.136 341 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 341 E C 1.933 178.526 176.600 -0.011 0.000 1.019 341 E CA 1.546 57.940 56.400 -0.010 0.000 0.819 341 E CB -0.624 29.069 29.700 -0.012 0.000 0.739 341 E HN 0.387 nan 8.360 nan 0.000 0.458 342 L N 0.052 121.267 121.223 -0.012 0.000 2.005 342 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 342 L C 2.470 179.333 176.870 -0.011 0.000 1.072 342 L CA 1.200 56.033 54.840 -0.013 0.000 0.744 342 L CB -0.444 41.606 42.059 -0.015 0.000 0.895 342 L HN -0.075 nan 8.230 nan 0.000 0.433 343 V N -0.723 119.185 119.914 -0.009 0.000 2.407 343 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 343 V C 2.861 178.951 176.094 -0.007 0.000 1.055 343 V CA 1.886 64.181 62.300 -0.008 0.000 1.049 343 V CB -0.257 31.561 31.823 -0.007 0.000 0.662 343 V HN 0.768 nan 8.190 nan 0.000 0.455 344 S N -0.857 114.839 115.700 -0.007 0.000 2.370 344 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 344 S C 1.946 176.542 174.600 -0.007 0.000 1.033 344 S CA 2.190 60.386 58.200 -0.007 0.000 1.011 344 S CB -0.204 62.992 63.200 -0.006 0.000 0.852 344 S HN 0.334 nan 8.310 nan 0.000 0.457 345 V N 1.330 121.239 119.914 -0.008 0.000 2.488 345 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 345 V C 2.603 178.692 176.094 -0.008 0.000 1.046 345 V CA 1.861 64.156 62.300 -0.008 0.000 1.053 345 V CB -0.558 31.259 31.823 -0.010 0.000 0.679 345 V HN 0.496 nan 8.190 nan 0.000 0.458 346 K N 0.354 120.749 120.400 -0.008 0.000 2.147 346 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 346 K C 2.323 178.920 176.600 -0.006 0.000 1.049 346 K CA 1.629 57.911 56.287 -0.007 0.000 0.936 346 K CB -0.050 32.445 32.500 -0.008 0.000 0.722 346 K HN 0.603 nan 8.250 nan 0.000 0.446 347 R N 0.131 120.627 120.500 -0.006 0.000 2.062 347 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 347 R C 2.270 178.567 176.300 -0.005 0.000 1.125 347 R CA 1.373 57.470 56.100 -0.005 0.000 0.966 347 R CB -0.651 29.646 30.300 -0.005 0.000 0.861 347 R HN 0.138 nan 8.270 nan 0.000 0.433 348 Q N 0.960 120.757 119.800 -0.005 0.000 2.133 348 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 348 Q C 2.062 178.059 176.000 -0.005 0.000 0.991 348 Q CA 2.309 58.109 55.803 -0.005 0.000 0.867 348 Q CB -0.207 28.528 28.738 -0.005 0.000 0.911 348 Q HN 0.534 nan 8.270 nan 0.000 0.417 349 I N 0.342 120.909 120.570 -0.005 0.000 2.091 349 I HA -0.370 3.800 4.170 -0.000 0.000 0.239 349 I C 2.505 178.619 176.117 -0.005 0.000 1.061 349 I CA 1.868 63.165 61.300 -0.005 0.000 1.317 349 I CB -0.120 37.877 38.000 -0.006 0.000 1.031 349 I HN 0.355 nan 8.210 nan 0.000 0.401 350 Q N -0.134 119.664 119.800 -0.005 0.000 2.226 350 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 350 Q C 2.023 178.021 176.000 -0.004 0.000 0.975 350 Q CA 1.207 57.008 55.803 -0.004 0.000 0.866 350 Q CB -0.163 28.573 28.738 -0.004 0.000 0.915 350 Q HN 0.484 nan 8.270 nan 0.000 0.440 351 N N 0.279 118.976 118.700 -0.004 0.000 2.106 351 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 351 N C 1.675 177.183 175.510 -0.004 0.000 1.029 351 N CA 1.059 54.107 53.050 -0.004 0.000 0.848 351 N CB 0.043 38.528 38.487 -0.004 0.000 1.007 351 N HN 0.251 nan 8.380 nan 0.000 0.423 352 I N 1.136 121.704 120.570 -0.004 0.000 2.353 352 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 352 I C 2.498 178.612 176.117 -0.004 0.000 1.119 352 I CA 0.694 61.992 61.300 -0.004 0.000 1.417 352 I CB -0.229 37.769 38.000 -0.004 0.000 1.078 352 I HN 0.156 nan 8.210 nan 0.000 0.421 353 K N 0.891 121.288 120.400 -0.004 0.000 2.103 353 K HA -0.297 4.023 4.320 -0.000 0.000 0.207 353 K C 2.159 178.757 176.600 -0.003 0.000 1.048 353 K CA 1.779 58.064 56.287 -0.004 0.000 0.930 353 K CB 0.026 32.524 32.500 -0.004 0.000 0.716 353 K HN 0.180 nan 8.250 nan 0.000 0.444 354 Q N -0.337 119.461 119.800 -0.003 0.000 2.062 354 Q HA -0.072 4.268 4.340 -0.000 0.000 0.196 354 Q C 1.828 177.826 176.000 -0.003 0.000 0.967 354 Q CA 1.962 57.764 55.803 -0.003 0.000 0.832 354 Q CB -0.139 28.597 28.738 -0.003 0.000 0.899 354 Q HN 0.202 nan 8.270 nan 0.000 0.442 355 T N 0.977 115.529 114.554 -0.004 0.000 2.652 355 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 355 T C 1.403 176.101 174.700 -0.004 0.000 1.039 355 T CA 1.645 63.742 62.100 -0.004 0.000 1.153 355 T CB -0.365 68.500 68.868 -0.004 0.000 0.863 355 T HN 0.348 nan 8.240 nan 0.000 0.428 356 N N 0.662 119.359 118.700 -0.004 0.000 2.244 356 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 356 N C 1.990 177.497 175.510 -0.005 0.000 1.016 356 N CA 0.736 53.783 53.050 -0.005 0.000 0.866 356 N CB -0.588 37.896 38.487 -0.005 0.000 0.980 356 N HN 0.220 nan 8.380 nan 0.000 0.430 357 S N -0.172 115.526 115.700 -0.004 0.000 2.399 357 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 357 S C 1.827 176.425 174.600 -0.003 0.000 1.022 357 S CA 1.120 59.318 58.200 -0.003 0.000 0.983 357 S CB -0.136 63.062 63.200 -0.003 0.000 0.803 357 S HN 0.418 nan 8.310 nan 0.000 0.480 358 A N 1.163 123.981 122.820 -0.003 0.000 1.898 358 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 358 A C 2.078 179.660 177.584 -0.005 0.000 1.183 358 A CA 0.813 52.848 52.037 -0.003 0.000 0.622 358 A CB -0.543 18.455 19.000 -0.003 0.000 0.824 358 A HN 0.547 nan 8.150 nan 0.000 0.444 359 L N -0.811 120.409 121.223 -0.006 0.000 2.201 359 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 359 L C 2.474 179.339 176.870 -0.009 0.000 1.105 359 L CA 1.232 56.068 54.840 -0.008 0.000 0.775 359 L CB -0.495 41.559 42.059 -0.009 0.000 0.913 359 L HN 0.396 nan 8.230 nan 0.000 0.440 360 K N 0.198 120.594 120.400 -0.007 0.000 2.097 360 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 360 K C 2.012 178.608 176.600 -0.006 0.000 1.050 360 K CA 1.126 57.408 56.287 -0.007 0.000 0.938 360 K CB 0.091 32.588 32.500 -0.005 0.000 0.718 360 K HN 0.265 nan 8.250 nan 0.000 0.442 361 E N 0.508 120.706 120.200 -0.004 0.000 2.208 361 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 361 E C 1.400 177.998 176.600 -0.003 0.000 0.988 361 E CA 0.835 57.234 56.400 -0.002 0.000 0.828 361 E CB 0.282 29.981 29.700 -0.000 0.000 0.763 361 E HN 0.148 nan 8.360 nan 0.000 0.478 362 K N 0.031 120.428 120.400 -0.006 0.000 2.365 362 K HA -0.028 4.292 4.320 -0.000 0.000 0.199 362 K C 1.218 177.809 176.600 -0.015 0.000 1.045 362 K CA 0.471 56.753 56.287 -0.008 0.000 0.962 362 K CB 0.163 32.657 32.500 -0.010 0.000 0.759 362 K HN 0.123 nan 8.250 nan 0.000 0.469 363 L N 0.893 122.106 121.223 -0.017 0.000 2.783 363 L HA 0.140 4.480 4.340 -0.000 0.000 0.236 363 L C -0.091 176.770 176.870 -0.014 0.000 1.225 363 L CA -0.448 54.377 54.840 -0.025 0.000 1.026 363 L CB -0.203 41.840 42.059 -0.027 0.000 1.314 363 L HN -0.028 nan 8.230 nan 0.000 0.489 364 D N 0.548 120.946 120.400 -0.004 0.000 2.351 364 D HA 0.391 5.031 4.640 -0.000 0.000 0.251 364 D C 1.228 177.538 176.300 0.016 0.000 1.137 364 D CA 1.322 55.326 54.000 0.005 0.000 0.879 364 D CB 1.106 41.911 40.800 0.008 0.000 1.181 364 D HN 0.255 nan 8.370 nan 0.000 0.448 365 G N 2.036 110.848 108.800 0.020 0.000 2.217 365 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.246 365 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.246 365 G C 0.966 175.888 174.900 0.036 0.000 0.990 365 G CA 0.272 45.394 45.100 0.036 0.000 0.627 365 G HN 1.426 nan 8.290 nan 0.000 0.522 366 G N 0.253 109.060 108.800 0.011 0.000 2.564 366 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.273 366 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.273 366 G C 0.658 175.545 174.900 -0.021 0.000 1.242 366 G CA 1.003 46.100 45.100 -0.005 0.000 0.951 366 G HN 1.959 nan 8.290 nan 0.000 0.564 367 I N -2.173 118.386 120.570 -0.018 0.000 3.478 367 I HA 0.511 4.681 4.170 -0.000 0.000 0.347 367 I C 1.087 177.288 176.117 0.140 0.000 1.443 367 I CA -0.294 60.995 61.300 -0.019 0.000 1.097 367 I CB 0.733 38.691 38.000 -0.071 0.000 1.598 367 I HN 0.255 nan 8.210 nan 0.000 0.474 368 E N 2.517 122.813 120.200 0.161 0.000 2.060 368 E HA 0.039 4.389 4.350 -0.000 0.000 0.189 368 E C -0.755 175.938 176.600 0.155 0.000 0.974 368 E CA 1.017 57.496 56.400 0.131 0.000 0.808 368 E CB -1.373 28.374 29.700 0.078 0.000 0.768 368 E HN 0.478 nan 8.360 nan 0.000 0.453 369 P HA 0.039 nan 4.420 nan 0.000 0.259 369 P C -0.368 176.798 177.300 -0.222 0.000 1.480 369 P CA 0.581 63.672 63.100 -0.015 0.000 0.842 369 P CB -0.744 30.896 31.700 -0.099 0.000 1.513 370 Y N -2.213 118.089 120.300 0.004 0.000 2.666 370 Y HA 0.271 4.821 4.550 -0.000 0.000 0.260 370 Y C 1.082 176.984 175.900 0.005 0.000 1.089 370 Y CA -0.613 57.490 58.100 0.005 0.000 1.246 370 Y CB 0.766 39.229 38.460 0.005 0.000 1.353 370 Y HN -0.210 nan 8.280 nan 0.000 0.558 371 R N 1.829 122.408 120.500 0.132 0.000 2.297 371 R HA 0.548 4.888 4.340 -0.000 0.000 0.308 371 R C -1.182 175.143 176.300 0.042 0.000 1.029 371 R CA -0.478 55.669 56.100 0.079 0.000 0.929 371 R CB 0.878 31.215 30.300 0.063 0.000 1.046 371 R HN 0.111 nan 8.270 nan 0.000 0.461 372 L N 5.701 126.945 121.223 0.035 0.000 2.287 372 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 372 L C -1.500 175.379 176.870 0.015 0.000 1.022 372 L CA -2.070 52.782 54.840 0.020 0.000 0.814 372 L CB 0.997 43.069 42.059 0.020 0.000 1.217 372 L HN 0.462 nan 8.230 nan 0.000 0.420 373 P HA -0.082 nan 4.420 nan 0.000 0.275 373 P C -0.603 176.700 177.300 0.006 0.000 1.271 373 P CA -0.175 62.929 63.100 0.007 0.000 0.861 373 P CB 0.570 32.272 31.700 0.003 0.000 1.071 374 E N -0.546 119.656 120.200 0.003 0.000 2.133 374 E HA 0.282 4.632 4.350 -0.000 0.000 0.274 374 E C -1.079 175.520 176.600 -0.002 0.000 0.930 374 E CA -0.686 55.715 56.400 0.001 0.000 0.770 374 E CB 0.559 30.260 29.700 0.001 0.000 1.104 374 E HN 0.066 nan 8.360 nan 0.000 0.403 375 V N 6.647 126.559 119.914 -0.002 0.000 2.403 375 V HA 0.117 4.237 4.120 -0.000 0.000 0.265 375 V C 0.222 176.311 176.094 -0.008 0.000 1.034 375 V CA 0.099 62.395 62.300 -0.005 0.000 1.036 375 V CB -0.657 31.163 31.823 -0.005 0.000 1.032 375 V HN 0.487 nan 8.190 nan 0.000 0.478 376 I N 6.008 126.573 120.570 -0.009 0.000 2.328 376 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 376 I C 0.019 176.127 176.117 -0.014 0.000 1.012 376 I CA -0.253 61.040 61.300 -0.011 0.000 1.195 376 I CB 0.984 38.979 38.000 -0.009 0.000 1.350 376 I HN 0.770 nan 8.210 nan 0.000 0.464 377 Q N 4.592 124.381 119.800 -0.019 0.000 2.345 377 Q HA 0.525 4.865 4.340 -0.000 0.000 0.275 377 Q C -1.473 174.509 176.000 -0.030 0.000 1.063 377 Q CA -1.159 54.630 55.803 -0.024 0.000 0.819 377 Q CB 2.195 30.918 28.738 -0.026 0.000 1.356 377 Q HN 0.371 nan 8.270 nan 0.000 0.418 378 K N 1.477 121.858 120.400 -0.032 0.000 2.338 378 K HA 0.172 4.492 4.320 -0.000 0.000 0.290 378 K C -0.457 176.112 176.600 -0.052 0.000 1.069 378 K CA -0.439 55.826 56.287 -0.036 0.000 0.941 378 K CB 0.808 33.290 32.500 -0.031 0.000 1.023 378 K HN 0.656 nan 8.250 nan 0.000 0.477 379 C N 4.756 124.023 119.300 -0.055 0.000 2.271 379 C HA -0.077 4.383 4.460 -0.000 0.000 0.397 379 C C 0.888 175.825 174.990 -0.089 0.000 1.533 379 C CA 0.199 59.172 59.018 -0.075 0.000 1.433 379 C CB -1.670 26.034 27.740 -0.059 0.000 2.511 379 C HN 0.749 nan 8.230 nan 0.000 0.610 380 N N 2.744 121.367 118.700 -0.129 0.000 2.483 380 N HA 0.587 5.327 4.740 -0.000 0.000 0.285 380 N C 0.398 175.792 175.510 -0.194 0.000 1.210 380 N CA 0.173 53.139 53.050 -0.140 0.000 0.931 380 N CB 1.904 40.308 38.487 -0.137 0.000 1.220 380 N HN 0.660 nan 8.380 nan 0.000 0.542 381 A N 1.434 124.158 122.820 -0.161 0.000 1.963 381 A HA 0.226 4.546 4.320 -0.000 0.000 0.207 381 A C 0.901 178.357 177.584 -0.212 0.000 1.243 381 A CA 0.341 52.285 52.037 -0.156 0.000 0.728 381 A CB 0.050 19.013 19.000 -0.062 0.000 0.895 381 A HN 0.631 nan 8.150 nan 0.000 0.467 382 R N -1.723 118.687 120.500 -0.149 0.000 2.500 382 R HA 0.295 4.635 4.340 -0.000 0.000 0.275 382 R C -1.473 174.761 176.300 -0.110 0.000 1.051 382 R CA -0.309 55.758 56.100 -0.055 0.000 1.088 382 R CB 0.629 30.947 30.300 0.031 0.000 1.063 382 R HN 0.508 nan 8.270 nan 0.000 0.511 383 W N 2.505 123.869 121.300 0.107 0.000 2.243 383 W HA 0.136 4.796 4.660 0.000 0.000 0.331 383 W C 0.257 176.821 176.519 0.075 0.000 0.895 383 W CA -0.614 56.796 57.345 0.107 0.000 1.580 383 W CB 0.962 30.529 29.460 0.177 0.000 1.568 383 W HN 0.552 nan 8.180 nan 0.000 0.372 384 T N -1.691 112.999 114.554 0.227 0.000 2.946 384 T HA -0.066 4.284 4.350 -0.000 0.000 0.312 384 T C 1.344 176.157 174.700 0.189 0.000 1.066 384 T CA 0.450 62.648 62.100 0.162 0.000 1.138 384 T CB 1.230 70.154 68.868 0.092 0.000 1.014 384 T HN 0.400 nan 8.240 nan 0.000 0.544 385 T N 1.751 116.387 114.554 0.136 0.000 2.737 385 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 385 T C 1.643 176.390 174.700 0.078 0.000 1.040 385 T CA 1.781 63.946 62.100 0.108 0.000 1.142 385 T CB -0.521 68.394 68.868 0.078 0.000 0.861 385 T HN 0.917 nan 8.240 nan 0.000 0.456 386 E N 1.468 121.709 120.200 0.069 0.000 2.035 386 E HA -0.292 4.058 4.350 -0.000 0.000 0.204 386 E C 2.069 178.708 176.600 0.066 0.000 1.025 386 E CA 1.858 58.287 56.400 0.048 0.000 0.835 386 E CB -0.186 29.539 29.700 0.041 0.000 0.764 386 E HN 0.634 nan 8.360 nan 0.000 0.457 387 E N 0.189 120.466 120.200 0.129 0.000 2.077 387 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 387 E C 2.387 179.125 176.600 0.231 0.000 0.989 387 E CA 1.477 57.998 56.400 0.201 0.000 0.800 387 E CB -0.090 29.765 29.700 0.258 0.000 0.746 387 E HN 0.415 nan 8.360 nan 0.000 0.452 388 Q N 0.235 120.176 119.800 0.234 0.000 2.152 388 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 388 Q C 2.309 178.223 176.000 -0.144 0.000 0.985 388 Q CA 1.117 56.944 55.803 0.040 0.000 0.863 388 Q CB -0.158 28.638 28.738 0.096 0.000 0.904 388 Q HN 0.351 nan 8.270 nan 0.000 0.422 389 L N -0.032 121.120 121.223 -0.119 0.000 2.068 389 L HA -0.155 4.185 4.340 -0.000 0.000 0.204 389 L C 2.318 179.104 176.870 -0.140 0.000 1.076 389 L CA 0.515 55.243 54.840 -0.185 0.000 0.753 389 L CB -0.369 41.615 42.059 -0.125 0.000 0.910 389 L HN 0.175 nan 8.230 nan 0.000 0.439 390 L N -0.094 121.088 121.223 -0.069 0.000 1.991 390 L HA -0.337 4.003 4.340 -0.000 0.000 0.221 390 L C 2.839 179.659 176.870 -0.083 0.000 1.079 390 L CA 1.687 56.500 54.840 -0.045 0.000 0.778 390 L CB -0.903 41.156 42.059 -0.000 0.000 0.893 390 L HN 0.304 nan 8.230 nan 0.000 0.437 391 A N -0.265 122.467 122.820 -0.146 0.000 1.859 391 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 391 A C 2.289 179.729 177.584 -0.240 0.000 1.242 391 A CA 2.637 54.499 52.037 -0.292 0.000 0.661 391 A CB -1.370 17.191 19.000 -0.732 0.000 0.842 391 A HN 0.189 nan 8.150 nan 0.000 0.455 392 V N 0.159 119.913 119.914 -0.267 0.000 2.357 392 V HA -0.406 3.714 4.120 -0.000 0.000 0.257 392 V C 2.682 178.688 176.094 -0.147 0.000 1.082 392 V CA 2.687 64.846 62.300 -0.235 0.000 1.078 392 V CB -0.901 30.684 31.823 -0.398 0.000 0.663 392 V HN 0.719 nan 8.190 nan 0.000 0.455 393 Q N -1.242 118.482 119.800 -0.126 0.000 2.212 393 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 393 Q C 2.399 178.366 176.000 -0.054 0.000 0.950 393 Q CA 1.129 56.884 55.803 -0.080 0.000 0.863 393 Q CB -0.254 28.442 28.738 -0.069 0.000 0.944 393 Q HN 0.680 nan 8.270 nan 0.000 0.465 394 A N 1.312 124.122 122.820 -0.016 0.000 1.902 394 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 394 A C 2.056 179.683 177.584 0.071 0.000 1.181 394 A CA 1.072 53.172 52.037 0.104 0.000 0.623 394 A CB -0.592 18.511 19.000 0.170 0.000 0.818 394 A HN 0.271 nan 8.150 nan 0.000 0.443 395 I N -1.029 119.541 120.570 0.000 0.000 2.163 395 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 395 I C 2.642 178.734 176.117 -0.043 0.000 1.085 395 I CA 1.677 62.969 61.300 -0.013 0.000 1.347 395 I CB -0.192 37.776 38.000 -0.053 0.000 1.044 395 I HN 0.265 nan 8.210 nan 0.000 0.408 396 R N 1.366 121.859 120.500 -0.011 0.000 2.117 396 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 396 R C 2.072 178.442 176.300 0.118 0.000 1.143 396 R CA 1.758 57.891 56.100 0.054 0.000 0.968 396 R CB -0.343 29.964 30.300 0.011 0.000 0.863 396 R HN 0.233 nan 8.270 nan 0.000 0.444 397 K N -1.986 118.372 120.400 -0.069 0.000 2.352 397 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 397 K C 0.448 176.867 176.600 -0.300 0.000 1.038 397 K CA 0.543 56.688 56.287 -0.237 0.000 1.023 397 K CB 0.403 32.550 32.500 -0.588 0.000 0.840 397 K HN 0.198 nan 8.250 nan 0.000 0.519 398 Y N -1.154 119.127 120.300 -0.032 0.000 2.423 398 Y HA 0.220 4.770 4.550 -0.000 0.000 0.257 398 Y C 1.339 176.665 175.900 -0.957 0.000 1.087 398 Y CA 0.144 58.132 58.100 -0.186 0.000 1.258 398 Y CB 0.873 39.267 38.460 -0.111 0.000 1.237 398 Y HN 0.210 nan 8.280 nan 0.000 0.517 399 G N 1.364 109.268 108.800 -1.493 0.000 2.889 399 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.308 399 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.308 399 G C 1.074 175.484 174.900 -0.818 0.000 1.248 399 G CA 0.734 44.709 45.100 -1.874 0.000 0.982 399 G HN 0.325 nan 8.290 nan 0.000 0.571 400 R N 0.842 120.807 120.500 -0.892 0.000 2.577 400 R HA 0.269 4.609 4.340 -0.000 0.000 0.344 400 R C 0.128 175.720 176.300 -1.180 0.000 1.037 400 R CA 0.250 55.753 56.100 -0.996 0.000 1.102 400 R CB 0.465 30.256 30.300 -0.848 0.000 1.313 400 R HN 0.340 nan 8.270 nan 0.000 0.561 401 D N 0.487 120.513 120.400 -0.625 0.000 2.885 401 D HA -0.051 4.589 4.640 -0.000 0.000 0.234 401 D C 0.559 176.695 176.300 -0.275 0.000 1.129 401 D CA -0.145 53.618 54.000 -0.394 0.000 0.991 401 D CB -0.182 40.501 40.800 -0.195 0.000 1.137 401 D HN 0.033 nan 8.370 nan 0.000 0.459 402 F N 0.331 120.249 119.950 -0.053 0.000 2.167 402 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 402 F C 2.399 178.186 175.800 -0.022 0.000 1.066 402 F CA 0.846 58.847 58.000 0.001 0.000 1.285 402 F CB -0.902 38.097 39.000 -0.001 0.000 1.032 402 F HN 0.282 nan 8.300 nan 0.000 0.495 403 Q N 0.835 120.688 119.800 0.088 0.000 2.020 403 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 403 Q C 2.310 178.278 176.000 -0.054 0.000 0.982 403 Q CA 2.127 57.944 55.803 0.023 0.000 0.838 403 Q CB -0.868 27.865 28.738 -0.008 0.000 0.899 403 Q HN 0.327 nan 8.270 nan 0.000 0.423 404 A N 0.324 123.042 122.820 -0.170 0.000 1.845 404 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 404 A C 2.228 179.658 177.584 -0.256 0.000 1.195 404 A CA 1.778 53.602 52.037 -0.355 0.000 0.616 404 A CB -0.994 17.527 19.000 -0.798 0.000 0.832 404 A HN 0.472 nan 8.150 nan 0.000 0.443 405 I N 0.011 120.499 120.570 -0.136 0.000 2.194 405 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 405 I C 2.817 178.956 176.117 0.037 0.000 1.093 405 I CA 1.736 63.053 61.300 0.029 0.000 1.355 405 I CB -0.326 37.767 38.000 0.155 0.000 1.046 405 I HN 0.451 nan 8.210 nan 0.000 0.413 406 S N 0.467 116.196 115.700 0.049 0.000 2.383 406 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 406 S C 1.742 176.340 174.600 -0.003 0.000 1.026 406 S CA 1.619 59.841 58.200 0.038 0.000 0.981 406 S CB -0.326 62.905 63.200 0.052 0.000 0.818 406 S HN 0.392 nan 8.310 nan 0.000 0.472 407 D N 0.995 121.377 120.400 -0.031 0.000 2.097 407 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 407 D C 2.197 178.482 176.300 -0.024 0.000 0.984 407 D CA 1.179 55.156 54.000 -0.037 0.000 0.826 407 D CB -0.671 40.090 40.800 -0.065 0.000 0.973 407 D HN 0.330 nan 8.370 nan 0.000 0.460 408 V N 1.881 121.783 119.914 -0.021 0.000 2.233 408 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 408 V C 2.522 178.627 176.094 0.018 0.000 1.050 408 V CA 1.252 63.563 62.300 0.020 0.000 1.010 408 V CB -0.416 31.451 31.823 0.073 0.000 0.637 408 V HN 0.191 nan 8.190 nan 0.000 0.444 409 I N 0.107 120.687 120.570 0.018 0.000 2.850 409 I HA -0.074 4.096 4.170 -0.000 0.000 0.266 409 I C 2.070 178.178 176.117 -0.014 0.000 1.257 409 I CA 1.047 62.356 61.300 0.015 0.000 1.465 409 I CB -0.917 37.108 38.000 0.042 0.000 1.091 409 I HN 0.581 nan 8.210 nan 0.000 0.467 410 G N 2.062 110.852 108.800 -0.017 0.000 3.078 410 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.227 410 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.227 410 G C 0.604 175.477 174.900 -0.045 0.000 1.306 410 G CA 0.545 45.629 45.100 -0.026 0.000 0.841 410 G HN 0.547 nan 8.290 nan 0.000 0.530 411 N N 0.104 118.760 118.700 -0.073 0.000 2.599 411 N HA 0.342 5.082 4.740 -0.000 0.000 0.309 411 N C -0.531 174.883 175.510 -0.161 0.000 1.743 411 N CA -0.184 52.805 53.050 -0.101 0.000 0.918 411 N CB 0.629 39.055 38.487 -0.101 0.000 1.339 411 N HN 0.417 nan 8.380 nan 0.000 0.493 412 K N 0.534 120.855 120.400 -0.133 0.000 2.482 412 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 412 K C -0.349 176.219 176.600 -0.053 0.000 0.936 412 K CA -0.448 55.747 56.287 -0.154 0.000 0.791 412 K CB 2.422 34.779 32.500 -0.238 0.000 1.213 412 K HN 0.351 nan 8.250 nan 0.000 0.428 413 S N 0.107 115.782 115.700 -0.040 0.000 2.579 413 S HA 0.043 4.513 4.470 -0.000 0.000 0.275 413 S C 1.484 176.104 174.600 0.033 0.000 1.345 413 S CA -0.599 57.599 58.200 -0.004 0.000 1.031 413 S CB 0.580 63.776 63.200 -0.007 0.000 0.892 413 S HN 0.320 nan 8.310 nan 0.000 0.529 414 V N 2.360 122.296 119.914 0.037 0.000 2.794 414 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 414 V C 2.047 178.143 176.094 0.002 0.000 1.103 414 V CA 1.524 63.859 62.300 0.059 0.000 1.125 414 V CB -1.408 30.454 31.823 0.066 0.000 0.702 414 V HN 0.778 nan 8.190 nan 0.000 0.494 415 V N -0.699 119.216 119.914 0.002 0.000 2.575 415 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 415 V C 2.423 178.552 176.094 0.057 0.000 1.045 415 V CA 1.531 63.819 62.300 -0.020 0.000 1.065 415 V CB 0.357 32.173 31.823 -0.012 0.000 0.717 415 V HN 0.504 nan 8.190 nan 0.000 0.467 416 Q N -0.325 119.543 119.800 0.114 0.000 2.096 416 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 416 Q C 2.202 178.455 176.000 0.421 0.000 0.982 416 Q CA 2.403 58.354 55.803 0.246 0.000 0.850 416 Q CB -0.403 28.431 28.738 0.160 0.000 0.901 416 Q HN 0.586 nan 8.270 nan 0.000 0.422 417 V N 1.333 121.444 119.914 0.327 0.000 2.282 417 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 417 V C 2.228 178.566 176.094 0.407 0.000 1.057 417 V CA 1.958 64.476 62.300 0.363 0.000 1.032 417 V CB -0.532 31.461 31.823 0.283 0.000 0.645 417 V HN 0.324 nan 8.190 nan 0.000 0.447 418 K N -0.288 120.149 120.400 0.061 0.000 2.057 418 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 418 K C 2.113 178.812 176.600 0.165 0.000 1.049 418 K CA 1.595 57.788 56.287 -0.157 0.000 0.931 418 K CB -0.306 31.901 32.500 -0.488 0.000 0.714 418 K HN 0.574 nan 8.250 nan 0.000 0.440 419 N N 0.322 119.138 118.700 0.194 0.000 2.013 419 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 419 N C 1.808 177.489 175.510 0.284 0.000 1.051 419 N CA 1.417 54.591 53.050 0.206 0.000 0.851 419 N CB -0.385 38.228 38.487 0.211 0.000 1.044 419 N HN 0.069 nan 8.380 nan 0.000 0.422 420 F N 1.479 121.572 119.950 0.238 0.000 2.076 420 F HA -0.342 4.185 4.527 0.000 0.000 0.294 420 F C 2.057 177.931 175.800 0.124 0.000 1.078 420 F CA 1.684 59.784 58.000 0.167 0.000 1.247 420 F CB -0.590 38.416 39.000 0.010 0.000 0.984 420 F HN 0.002 nan 8.300 nan 0.000 0.491 421 F N -0.292 119.843 119.950 0.308 0.000 2.161 421 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 421 F C 2.138 177.965 175.800 0.044 0.000 1.089 421 F CA 1.838 59.960 58.000 0.203 0.000 1.282 421 F CB -0.621 38.489 39.000 0.183 0.000 1.010 421 F HN -0.138 nan 8.300 nan 0.000 0.485 422 V N -1.040 118.984 119.914 0.183 0.000 2.725 422 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 422 V C 1.818 177.848 176.094 -0.107 0.000 1.058 422 V CA 1.269 63.595 62.300 0.043 0.000 1.080 422 V CB -0.669 31.169 31.823 0.024 0.000 0.713 422 V HN 0.289 nan 8.190 nan 0.000 0.465 423 N N 0.106 118.680 118.700 -0.210 0.000 2.171 423 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 423 N C 1.433 176.469 175.510 -0.791 0.000 1.021 423 N CA 1.534 54.275 53.050 -0.515 0.000 0.854 423 N CB -0.214 37.878 38.487 -0.658 0.000 0.994 423 N HN 0.589 nan 8.380 nan 0.000 0.426 424 Y N 0.444 120.404 120.300 -0.566 0.000 2.507 424 Y HA 0.328 4.878 4.550 0.000 0.000 0.254 424 Y C 1.935 177.561 175.900 -0.456 0.000 1.171 424 Y CA -0.564 57.099 58.100 -0.729 0.000 1.238 424 Y CB 0.110 37.807 38.460 -1.271 0.000 1.148 424 Y HN -0.111 nan 8.280 nan 0.000 0.525 425 R N 0.844 121.244 120.500 -0.166 0.000 2.196 425 R HA -0.274 4.066 4.340 -0.000 0.000 0.259 425 R C 1.861 178.138 176.300 -0.038 0.000 1.154 425 R CA 2.145 58.219 56.100 -0.043 0.000 0.976 425 R CB 0.048 30.339 30.300 -0.014 0.000 0.888 425 R HN 0.343 nan 8.270 nan 0.000 0.453 426 R N -0.839 119.604 120.500 -0.096 0.000 2.064 426 R HA 0.034 4.374 4.340 -0.000 0.000 0.221 426 R C 2.422 178.680 176.300 -0.070 0.000 1.136 426 R CA 0.835 56.894 56.100 -0.068 0.000 0.980 426 R CB -0.233 30.018 30.300 -0.082 0.000 0.876 426 R HN 0.227 nan 8.270 nan 0.000 0.437 427 R N 0.014 120.415 120.500 -0.165 0.000 2.105 427 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 427 R C 0.739 177.024 176.300 -0.025 0.000 1.135 427 R CA 1.163 57.145 56.100 -0.197 0.000 0.967 427 R CB -0.036 30.009 30.300 -0.426 0.000 0.861 427 R HN 0.097 nan 8.270 nan 0.000 0.442 428 F N 1.136 121.061 119.950 -0.042 0.000 2.837 428 F HA 0.214 4.741 4.527 0.000 0.000 0.298 428 F C -0.063 175.723 175.800 -0.024 0.000 1.161 428 F CA -1.739 56.232 58.000 -0.048 0.000 1.353 428 F CB -0.892 38.055 39.000 -0.088 0.000 0.951 428 F HN -0.101 nan 8.300 nan 0.000 0.508 429 N N 0.812 119.602 118.700 0.151 0.000 2.712 429 N HA -0.262 4.478 4.740 -0.000 0.000 0.261 429 N C 1.273 176.847 175.510 0.106 0.000 0.950 429 N CA 0.482 53.592 53.050 0.099 0.000 0.821 429 N CB -1.309 37.227 38.487 0.081 0.000 0.919 429 N HN 0.455 nan 8.380 nan 0.000 0.551 430 I N -0.858 119.783 120.570 0.119 0.000 2.567 430 I HA -0.250 3.920 4.170 -0.000 0.000 0.257 430 I C 1.505 177.712 176.117 0.149 0.000 1.184 430 I CA 0.921 62.302 61.300 0.135 0.000 1.451 430 I CB -0.152 37.931 38.000 0.139 0.000 1.089 430 I HN 0.185 nan 8.210 nan 0.000 0.441 431 D N 1.232 121.705 120.400 0.122 0.000 2.092 431 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 431 D C 2.083 178.446 176.300 0.105 0.000 0.994 431 D CA 1.384 55.451 54.000 0.111 0.000 0.828 431 D CB -0.207 40.643 40.800 0.082 0.000 0.963 431 D HN 0.377 nan 8.370 nan 0.000 0.450 432 E N 0.041 120.294 120.200 0.089 0.000 2.023 432 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 432 E C 2.318 178.974 176.600 0.094 0.000 1.003 432 E CA 0.899 57.346 56.400 0.080 0.000 0.809 432 E CB -0.066 29.672 29.700 0.064 0.000 0.755 432 E HN 0.012 nan 8.360 nan 0.000 0.449 433 V N 1.404 121.376 119.914 0.096 0.000 2.278 433 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 433 V C 2.343 178.526 176.094 0.149 0.000 1.062 433 V CA 1.737 64.097 62.300 0.101 0.000 1.038 433 V CB -0.499 31.371 31.823 0.078 0.000 0.646 433 V HN 0.287 nan 8.190 nan 0.000 0.447 434 L N 0.091 121.414 121.223 0.168 0.000 2.141 434 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 434 L C 2.782 179.798 176.870 0.243 0.000 1.094 434 L CA 1.820 56.789 54.840 0.214 0.000 0.763 434 L CB -0.587 41.593 42.059 0.200 0.000 0.908 434 L HN 0.555 nan 8.230 nan 0.000 0.437 435 Q N 0.057 119.959 119.800 0.171 0.000 2.224 435 Q HA -0.220 4.120 4.340 -0.000 0.000 0.203 435 Q C 1.570 177.644 176.000 0.124 0.000 0.970 435 Q CA 1.422 57.308 55.803 0.138 0.000 0.865 435 Q CB -0.137 28.659 28.738 0.096 0.000 0.922 435 Q HN 0.545 nan 8.270 nan 0.000 0.445 436 E N -0.146 120.133 120.200 0.132 0.000 2.216 436 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 436 E C 1.352 178.029 176.600 0.128 0.000 0.988 436 E CA 0.496 56.956 56.400 0.101 0.000 0.834 436 E CB -0.129 29.619 29.700 0.081 0.000 0.772 436 E HN 0.503 nan 8.360 nan 0.000 0.479 437 W N 2.175 123.482 121.300 0.013 0.000 2.374 437 W HA -0.157 4.503 4.660 -0.000 0.000 0.288 437 W C 1.482 178.003 176.519 0.004 0.000 1.218 437 W CA 1.403 58.751 57.345 0.005 0.000 1.245 437 W CB 0.182 29.655 29.460 0.023 0.000 1.126 437 W HN -0.004 nan 8.180 nan 0.000 0.545 438 E N -0.339 119.894 120.200 0.056 0.000 2.216 438 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 438 E C 2.042 178.562 176.600 -0.133 0.000 0.988 438 E CA 0.865 57.207 56.400 -0.098 0.000 0.834 438 E CB -0.401 29.337 29.700 0.063 0.000 0.772 438 E HN 0.194 nan 8.360 nan 0.000 0.479 439 A N 0.965 123.742 122.820 -0.072 0.000 2.247 439 A HA -0.070 4.250 4.320 -0.000 0.000 0.205 439 A C 0.332 177.847 177.584 -0.115 0.000 1.261 439 A CA 0.786 52.780 52.037 -0.071 0.000 0.853 439 A CB -0.181 18.802 19.000 -0.028 0.000 0.793 439 A HN 0.119 nan 8.150 nan 0.000 0.487 440 E N 0.000 120.076 120.200 -0.206 0.000 2.725 440 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 440 E CA 0.000 56.260 56.400 -0.234 0.000 0.976 440 E CB 0.000 29.556 29.700 -0.239 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440