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 2x0l_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 0.000 176.285 176.300 -0.024 0.000 0.893 308 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 308 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 309 K N 1.243 121.625 120.400 -0.031 0.000 2.400 309 K HA 0.556 4.875 4.320 -0.000 0.000 0.246 309 K C -2.322 174.247 176.600 -0.052 0.000 0.995 309 K CA -1.686 54.575 56.287 -0.044 0.000 0.840 309 K CB 1.778 34.248 32.500 -0.051 0.000 1.293 309 K HN -0.049 nan 8.250 nan 0.000 0.445 310 P HA 0.077 nan 4.420 nan 0.000 0.272 310 P C -2.511 174.746 177.300 -0.072 0.000 1.243 310 P CA -0.710 62.346 63.100 -0.073 0.000 0.803 310 P CB -0.332 31.300 31.700 -0.113 0.000 0.974 311 P HA 0.148 nan 4.420 nan 0.000 0.273 311 P C -0.653 176.599 177.300 -0.079 0.000 1.250 311 P CA -0.294 62.774 63.100 -0.053 0.000 0.793 311 P CB 0.314 31.995 31.700 -0.032 0.000 1.011 312 K N 0.976 121.341 120.400 -0.059 0.000 2.395 312 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 312 K C 1.108 177.665 176.600 -0.072 0.000 1.068 312 K CA 1.087 57.334 56.287 -0.067 0.000 1.039 312 K CB -1.351 31.130 32.500 -0.033 0.000 0.924 312 K HN 0.676 nan 8.250 nan 0.000 0.468 313 G N 3.703 112.404 108.800 -0.165 0.000 2.166 313 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 313 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 313 G C 0.107 174.977 174.900 -0.049 0.000 0.986 313 G CA 0.564 45.569 45.100 -0.158 0.000 0.683 313 G HN 0.601 nan 8.290 nan 0.000 0.527 314 M N 0.052 119.590 119.600 -0.103 0.000 2.228 314 M HA 0.642 5.122 4.480 -0.000 0.000 0.351 314 M C -0.486 175.731 176.300 -0.138 0.000 1.233 314 M CA 0.013 55.311 55.300 -0.004 0.000 1.129 314 M CB 0.078 32.663 32.600 -0.025 0.000 1.604 314 M HN 0.048 nan 8.290 nan 0.000 0.457 315 F N 6.488 126.438 119.950 0.000 0.000 2.403 315 F HA 0.464 4.991 4.527 -0.000 0.000 0.355 315 F C -0.900 174.900 175.800 0.000 0.000 1.119 315 F CA -0.408 57.592 58.000 0.000 0.000 1.007 315 F CB 0.730 39.731 39.000 0.000 0.000 1.194 315 F HN 0.389 nan 8.300 nan 0.000 0.443 316 L N 3.428 124.699 121.223 0.079 0.000 2.475 316 L HA 0.301 4.641 4.340 -0.000 0.000 0.253 316 L C -0.039 176.853 176.870 0.037 0.000 1.483 316 L CA -0.541 54.331 54.840 0.053 0.000 0.869 316 L CB 0.943 43.011 42.059 0.016 0.000 1.086 316 L HN 0.478 nan 8.230 nan 0.000 0.514 317 S N -0.732 115.007 115.700 0.065 0.000 2.545 317 S HA 0.210 4.680 4.470 -0.000 0.000 0.275 317 S C 1.070 175.690 174.600 0.033 0.000 1.299 317 S CA -0.297 57.931 58.200 0.047 0.000 1.048 317 S CB 2.005 65.244 63.200 0.066 0.000 0.938 317 S HN 0.548 nan 8.310 nan 0.000 0.496 318 Q N 2.126 121.939 119.800 0.021 0.000 2.103 318 Q HA -0.275 4.065 4.340 -0.000 0.000 0.213 318 Q C 1.843 177.854 176.000 0.018 0.000 1.008 318 Q CA 2.814 58.626 55.803 0.016 0.000 0.879 318 Q CB -0.706 28.039 28.738 0.011 0.000 0.946 318 Q HN 0.971 nan 8.270 nan 0.000 0.413 319 E N -0.843 119.369 120.200 0.021 0.000 2.049 319 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 319 E C 1.429 178.042 176.600 0.021 0.000 1.007 319 E CA 1.560 57.971 56.400 0.020 0.000 0.809 319 E CB -0.120 29.593 29.700 0.022 0.000 0.749 319 E HN 0.496 nan 8.360 nan 0.000 0.450 320 D N -0.204 120.213 120.400 0.029 0.000 2.144 320 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 320 D C 2.097 178.412 176.300 0.024 0.000 0.978 320 D CA 0.864 54.882 54.000 0.029 0.000 0.833 320 D CB -0.160 40.666 40.800 0.043 0.000 0.961 320 D HN 0.124 nan 8.370 nan 0.000 0.470 321 V N 1.321 121.249 119.914 0.025 0.000 2.255 321 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 321 V C 2.260 178.363 176.094 0.014 0.000 1.051 321 V CA 1.744 64.056 62.300 0.020 0.000 1.018 321 V CB -0.678 31.155 31.823 0.017 0.000 0.641 321 V HN 0.158 nan 8.190 nan 0.000 0.445 322 E N 0.339 120.547 120.200 0.013 0.000 2.160 322 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 322 E C 2.199 178.805 176.600 0.009 0.000 0.991 322 E CA 1.311 57.717 56.400 0.010 0.000 0.810 322 E CB -0.303 29.403 29.700 0.009 0.000 0.742 322 E HN 0.634 nan 8.360 nan 0.000 0.466 323 A N 0.436 123.263 122.820 0.010 0.000 1.975 323 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 323 A C 2.069 179.657 177.584 0.008 0.000 1.170 323 A CA 0.451 52.493 52.037 0.008 0.000 0.656 323 A CB 0.240 19.246 19.000 0.009 0.000 0.821 323 A HN 0.107 nan 8.150 nan 0.000 0.449 324 V N 1.087 121.007 119.914 0.010 0.000 3.620 324 V HA 0.009 4.129 4.120 -0.000 0.000 0.286 324 V C 1.715 177.814 176.094 0.008 0.000 1.288 324 V CA 1.412 63.718 62.300 0.009 0.000 1.178 324 V CB -0.607 31.223 31.823 0.011 0.000 0.986 324 V HN 0.741 nan 8.190 nan 0.000 0.431 325 S N -0.647 115.058 115.700 0.008 0.000 2.663 325 S HA 0.235 4.705 4.470 -0.000 0.000 0.247 325 S C 1.917 176.520 174.600 0.005 0.000 1.074 325 S CA 0.562 58.766 58.200 0.006 0.000 0.955 325 S CB 0.214 63.419 63.200 0.007 0.000 0.901 325 S HN 0.392 nan 8.310 nan 0.000 0.505 326 A N 2.596 125.419 122.820 0.005 0.000 2.159 326 A HA -0.004 4.316 4.320 -0.000 0.000 0.222 326 A C 0.890 178.476 177.584 0.003 0.000 1.163 326 A CA 1.762 53.802 52.037 0.004 0.000 0.664 326 A CB -1.054 17.949 19.000 0.004 0.000 0.803 326 A HN 0.953 nan 8.150 nan 0.000 0.470 327 N N -5.483 113.219 118.700 0.003 0.000 3.277 327 N HA 0.556 5.296 4.740 -0.000 0.000 0.278 327 N C 0.486 175.998 175.510 0.003 0.000 1.544 327 N CA 0.034 53.086 53.050 0.003 0.000 0.869 327 N CB 0.302 38.790 38.487 0.002 0.000 1.584 327 N HN 0.054 nan 8.380 nan 0.000 0.564 328 A N -0.771 122.051 122.820 0.002 0.000 1.902 328 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 328 A C 1.583 179.169 177.584 0.002 0.000 1.181 328 A CA 2.548 54.587 52.037 0.002 0.000 0.623 328 A CB -1.387 17.614 19.000 0.002 0.000 0.818 328 A HN 0.888 nan 8.150 nan 0.000 0.443 329 T N -3.817 110.738 114.554 0.002 0.000 3.044 329 T HA 0.530 4.880 4.350 -0.000 0.000 0.260 329 T C 1.496 176.197 174.700 0.002 0.000 1.019 329 T CA 0.677 62.778 62.100 0.002 0.000 0.921 329 T CB 0.301 69.170 68.868 0.001 0.000 1.053 329 T HN 0.531 nan 8.240 nan 0.000 0.533 330 A N 1.362 124.184 122.820 0.002 0.000 2.139 330 A HA 0.217 4.537 4.320 -0.000 0.000 0.221 330 A C 2.450 180.035 177.584 0.003 0.000 1.159 330 A CA 1.595 53.634 52.037 0.002 0.000 0.662 330 A CB -1.055 17.947 19.000 0.003 0.000 0.796 330 A HN 0.728 nan 8.150 nan 0.000 0.463 331 A N -0.245 122.577 122.820 0.003 0.000 1.826 331 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 331 A C 2.411 179.996 177.584 0.002 0.000 1.212 331 A CA 2.265 54.304 52.037 0.003 0.000 0.605 331 A CB -1.418 17.584 19.000 0.004 0.000 0.861 331 A HN 0.714 nan 8.150 nan 0.000 0.447 332 T N -2.647 111.908 114.554 0.001 0.000 2.915 332 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 332 T C 1.762 176.461 174.700 -0.001 0.000 1.071 332 T CA 1.806 63.906 62.100 0.000 0.000 1.132 332 T CB -0.857 68.011 68.868 0.000 0.000 0.878 332 T HN 0.341 nan 8.240 nan 0.000 0.479 333 T N 2.101 116.655 114.554 -0.000 0.000 2.595 333 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 333 T C 2.130 176.829 174.700 -0.002 0.000 1.058 333 T CA 1.502 63.602 62.100 -0.001 0.000 1.166 333 T CB -0.772 68.096 68.868 -0.000 0.000 0.863 333 T HN 0.210 nan 8.240 nan 0.000 0.415 334 V N 1.574 121.487 119.914 -0.001 0.000 2.324 334 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 334 V C 2.231 178.322 176.094 -0.005 0.000 1.060 334 V CA 1.569 63.867 62.300 -0.002 0.000 1.042 334 V CB -0.644 31.178 31.823 -0.001 0.000 0.650 334 V HN 0.476 nan 8.190 nan 0.000 0.450 335 L N -0.865 120.355 121.223 -0.004 0.000 2.675 335 L HA 0.015 4.355 4.340 -0.000 0.000 0.238 335 L C 2.310 179.177 176.870 -0.006 0.000 1.155 335 L CA 0.732 55.568 54.840 -0.006 0.000 0.881 335 L CB -0.476 41.580 42.059 -0.005 0.000 1.008 335 L HN 0.223 nan 8.230 nan 0.000 0.443 336 R N -1.058 119.438 120.500 -0.005 0.000 2.225 336 R HA 0.025 4.365 4.340 -0.000 0.000 0.194 336 R C 2.047 178.344 176.300 -0.006 0.000 0.949 336 R CA 0.081 56.178 56.100 -0.005 0.000 1.088 336 R CB 0.229 30.527 30.300 -0.004 0.000 1.106 336 R HN 0.136 nan 8.270 nan 0.000 0.566 337 Q N 0.910 120.706 119.800 -0.006 0.000 2.096 337 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 337 Q C 1.939 177.934 176.000 -0.009 0.000 0.993 337 Q CA 1.689 57.488 55.803 -0.006 0.000 0.862 337 Q CB -0.099 28.636 28.738 -0.006 0.000 0.915 337 Q HN 0.277 nan 8.270 nan 0.000 0.416 338 L N -0.261 120.956 121.223 -0.010 0.000 2.044 338 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 338 L C 1.726 178.588 176.870 -0.013 0.000 1.075 338 L CA 1.234 56.065 54.840 -0.014 0.000 0.747 338 L CB -0.547 41.502 42.059 -0.018 0.000 0.903 338 L HN 0.211 nan 8.230 nan 0.000 0.435 339 D N -0.452 119.942 120.400 -0.011 0.000 2.265 339 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 339 D C 2.199 178.494 176.300 -0.009 0.000 0.977 339 D CA 1.161 55.155 54.000 -0.010 0.000 0.871 339 D CB 0.132 40.927 40.800 -0.008 0.000 0.925 339 D HN 0.241 nan 8.370 nan 0.000 0.485 340 M N -0.545 119.050 119.600 -0.008 0.000 2.369 340 M HA -0.033 4.447 4.480 -0.000 0.000 0.254 340 M C 1.908 178.203 176.300 -0.008 0.000 1.136 340 M CA 0.518 55.813 55.300 -0.007 0.000 1.190 340 M CB 0.013 32.609 32.600 -0.006 0.000 1.289 340 M HN -0.185 nan 8.290 nan 0.000 0.468 341 E N 0.858 121.053 120.200 -0.009 0.000 2.233 341 E HA -0.285 4.064 4.350 -0.000 0.000 0.210 341 E C 1.842 178.435 176.600 -0.011 0.000 1.046 341 E CA 1.587 57.981 56.400 -0.010 0.000 0.844 341 E CB -0.537 29.156 29.700 -0.012 0.000 0.741 341 E HN 0.361 nan 8.360 nan 0.000 0.465 342 L N -0.330 120.885 121.223 -0.012 0.000 2.095 342 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 342 L C 2.365 179.229 176.870 -0.010 0.000 1.080 342 L CA 0.956 55.788 54.840 -0.013 0.000 0.759 342 L CB -0.225 41.825 42.059 -0.015 0.000 0.914 342 L HN -0.096 nan 8.230 nan 0.000 0.439 343 V N -0.774 119.134 119.914 -0.009 0.000 2.548 343 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 343 V C 2.580 178.670 176.094 -0.007 0.000 1.055 343 V CA 1.611 63.907 62.300 -0.007 0.000 1.065 343 V CB -0.043 31.776 31.823 -0.007 0.000 0.681 343 V HN 0.723 nan 8.190 nan 0.000 0.462 344 S N -1.484 114.212 115.700 -0.007 0.000 2.607 344 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 344 S C 1.369 175.965 174.600 -0.007 0.000 0.969 344 S CA 1.100 59.296 58.200 -0.006 0.000 0.927 344 S CB 0.459 63.655 63.200 -0.006 0.000 0.772 344 S HN 0.321 nan 8.310 nan 0.000 0.533 345 V N 0.269 120.178 119.914 -0.008 0.000 3.484 345 V HA 0.271 4.391 4.120 -0.000 0.000 0.252 345 V C 2.196 178.285 176.094 -0.007 0.000 1.282 345 V CA 0.354 62.649 62.300 -0.008 0.000 1.104 345 V CB -0.003 31.815 31.823 -0.010 0.000 0.868 345 V HN 0.313 nan 8.190 nan 0.000 0.457 346 K N 0.817 121.212 120.400 -0.008 0.000 2.211 346 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 346 K C 2.265 178.862 176.600 -0.006 0.000 1.050 346 K CA 1.526 57.809 56.287 -0.007 0.000 0.945 346 K CB -0.015 32.480 32.500 -0.007 0.000 0.732 346 K HN 0.514 nan 8.250 nan 0.000 0.451 347 R N 0.548 121.045 120.500 -0.005 0.000 2.075 347 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 347 R C 2.088 178.385 176.300 -0.004 0.000 1.114 347 R CA 1.105 57.202 56.100 -0.005 0.000 0.972 347 R CB -0.422 29.875 30.300 -0.004 0.000 0.869 347 R HN 0.046 nan 8.270 nan 0.000 0.437 348 Q N 0.782 120.579 119.800 -0.005 0.000 2.082 348 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 348 Q C 2.097 178.094 176.000 -0.005 0.000 1.002 348 Q CA 2.642 58.442 55.803 -0.005 0.000 0.868 348 Q CB -0.231 28.504 28.738 -0.005 0.000 0.931 348 Q HN 0.477 nan 8.270 nan 0.000 0.414 349 I N 0.319 120.886 120.570 -0.005 0.000 2.091 349 I HA -0.381 3.789 4.170 -0.000 0.000 0.239 349 I C 2.560 178.675 176.117 -0.004 0.000 1.061 349 I CA 1.617 62.914 61.300 -0.005 0.000 1.317 349 I CB -0.238 37.759 38.000 -0.005 0.000 1.031 349 I HN 0.342 nan 8.210 nan 0.000 0.401 350 Q N -0.153 119.645 119.800 -0.004 0.000 2.226 350 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 350 Q C 2.005 178.004 176.000 -0.003 0.000 0.975 350 Q CA 1.176 56.977 55.803 -0.003 0.000 0.866 350 Q CB -0.420 28.316 28.738 -0.003 0.000 0.915 350 Q HN 0.587 nan 8.270 nan 0.000 0.440 351 N N 0.749 119.447 118.700 -0.003 0.000 2.106 351 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 351 N C 1.835 177.343 175.510 -0.003 0.000 1.029 351 N CA 0.867 53.916 53.050 -0.003 0.000 0.848 351 N CB 0.033 38.518 38.487 -0.003 0.000 1.007 351 N HN 0.221 nan 8.380 nan 0.000 0.423 352 I N 1.008 121.576 120.570 -0.003 0.000 2.353 352 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 352 I C 2.471 178.586 176.117 -0.003 0.000 1.119 352 I CA 0.700 61.998 61.300 -0.003 0.000 1.417 352 I CB -0.180 37.818 38.000 -0.003 0.000 1.078 352 I HN 0.119 nan 8.210 nan 0.000 0.421 353 K N 0.649 121.047 120.400 -0.003 0.000 2.074 353 K HA -0.292 4.028 4.320 -0.000 0.000 0.209 353 K C 2.200 178.799 176.600 -0.002 0.000 1.048 353 K CA 1.787 58.072 56.287 -0.002 0.000 0.926 353 K CB -0.062 32.436 32.500 -0.002 0.000 0.713 353 K HN 0.262 nan 8.250 nan 0.000 0.444 354 Q N -0.707 119.092 119.800 -0.002 0.000 2.123 354 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 354 Q C 1.729 177.728 176.000 -0.002 0.000 0.966 354 Q CA 1.508 57.310 55.803 -0.002 0.000 0.845 354 Q CB 0.224 28.961 28.738 -0.002 0.000 0.907 354 Q HN 0.278 nan 8.270 nan 0.000 0.439 355 T N 0.942 115.494 114.554 -0.002 0.000 2.614 355 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 355 T C 1.437 176.136 174.700 -0.002 0.000 1.055 355 T CA 1.498 63.596 62.100 -0.003 0.000 1.162 355 T CB -0.355 68.511 68.868 -0.003 0.000 0.863 355 T HN 0.320 nan 8.240 nan 0.000 0.414 356 N N 0.976 119.675 118.700 -0.003 0.000 2.192 356 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 356 N C 2.023 177.532 175.510 -0.002 0.000 1.013 356 N CA 0.966 54.015 53.050 -0.002 0.000 0.863 356 N CB -0.663 37.822 38.487 -0.002 0.000 0.990 356 N HN 0.187 nan 8.380 nan 0.000 0.430 357 S N -0.411 115.288 115.700 -0.001 0.000 2.382 357 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 357 S C 1.834 176.433 174.600 -0.000 0.000 1.027 357 S CA 1.130 59.330 58.200 -0.001 0.000 0.991 357 S CB -0.160 63.040 63.200 -0.000 0.000 0.823 357 S HN 0.482 nan 8.310 nan 0.000 0.469 358 A N 0.927 123.746 122.820 -0.001 0.000 1.930 358 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 358 A C 2.054 179.637 177.584 -0.001 0.000 1.176 358 A CA 0.641 52.678 52.037 -0.001 0.000 0.632 358 A CB -0.488 18.511 19.000 -0.001 0.000 0.819 358 A HN 0.513 nan 8.150 nan 0.000 0.445 359 L N -0.679 120.542 121.223 -0.002 0.000 2.141 359 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 359 L C 2.469 179.337 176.870 -0.003 0.000 1.094 359 L CA 1.496 56.334 54.840 -0.004 0.000 0.763 359 L CB -0.511 41.545 42.059 -0.005 0.000 0.908 359 L HN 0.414 nan 8.230 nan 0.000 0.437 360 K N -0.180 120.219 120.400 -0.002 0.000 2.148 360 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 360 K C 1.959 178.560 176.600 0.001 0.000 1.050 360 K CA 0.876 57.163 56.287 -0.000 0.000 0.942 360 K CB 0.082 32.582 32.500 0.001 0.000 0.724 360 K HN 0.256 nan 8.250 nan 0.000 0.446 361 E N 0.527 120.728 120.200 0.002 0.000 2.285 361 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 361 E C 1.421 178.024 176.600 0.005 0.000 0.997 361 E CA 0.816 57.219 56.400 0.004 0.000 0.845 361 E CB 0.307 30.010 29.700 0.004 0.000 0.782 361 E HN 0.194 nan 8.360 nan 0.000 0.491 362 K N 0.149 120.550 120.400 0.001 0.000 2.116 362 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 362 K C 1.856 178.455 176.600 -0.002 0.000 1.052 362 K CA 0.440 56.727 56.287 -0.000 0.000 0.952 362 K CB 0.110 32.607 32.500 -0.005 0.000 0.729 362 K HN 0.107 nan 8.250 nan 0.000 0.446 363 L N 1.689 122.910 121.223 -0.004 0.000 2.700 363 L HA -0.062 4.278 4.340 -0.000 0.000 0.240 363 L C 0.129 177.003 176.870 0.007 0.000 1.162 363 L CA 0.149 54.987 54.840 -0.004 0.000 0.874 363 L CB -0.575 41.480 42.059 -0.006 0.000 1.001 363 L HN 0.168 nan 8.230 nan 0.000 0.447 364 D N 0.145 120.552 120.400 0.012 0.000 2.371 364 D HA 0.332 4.971 4.640 -0.000 0.000 0.256 364 D C 1.012 177.331 176.300 0.032 0.000 1.193 364 D CA 1.213 55.224 54.000 0.019 0.000 0.881 364 D CB 0.804 41.614 40.800 0.016 0.000 1.143 364 D HN 0.250 nan 8.370 nan 0.000 0.473 365 G N 2.150 110.971 108.800 0.035 0.000 2.229 365 G HA2 0.076 4.036 3.960 -0.000 0.000 0.189 365 G HA3 0.076 4.036 3.960 -0.000 0.000 0.189 365 G C 0.861 175.799 174.900 0.063 0.000 1.000 365 G CA 0.142 45.273 45.100 0.051 0.000 0.663 365 G HN 1.373 nan 8.290 nan 0.000 0.493 366 G N 0.203 109.032 108.800 0.048 0.000 2.641 366 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.254 366 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.254 366 G C 0.770 175.712 174.900 0.070 0.000 1.315 366 G CA 0.588 45.715 45.100 0.046 0.000 0.907 366 G HN 1.844 nan 8.290 nan 0.000 0.572 367 I N -2.538 118.077 120.570 0.074 0.000 3.850 367 I HA 0.426 4.596 4.170 -0.000 0.000 0.333 367 I C 1.394 177.657 176.117 0.244 0.000 1.511 367 I CA -0.002 61.375 61.300 0.129 0.000 1.199 367 I CB 0.428 38.449 38.000 0.034 0.000 1.217 367 I HN 0.287 nan 8.210 nan 0.000 0.423 368 E N 2.742 123.051 120.200 0.181 0.000 2.031 368 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 368 E C -0.638 176.007 176.600 0.074 0.000 0.994 368 E CA 1.429 57.893 56.400 0.107 0.000 0.800 368 E CB -1.674 28.061 29.700 0.058 0.000 0.752 368 E HN 0.480 nan 8.360 nan 0.000 0.447 369 P HA -0.005 nan 4.420 nan 0.000 0.263 369 P C -0.300 176.688 177.300 -0.520 0.000 1.386 369 P CA 0.692 63.632 63.100 -0.266 0.000 0.797 369 P CB -0.639 30.823 31.700 -0.396 0.000 1.381 370 Y N -2.319 117.983 120.300 0.004 0.000 2.728 370 Y HA 0.293 4.843 4.550 -0.000 0.000 0.256 370 Y C 1.072 176.975 175.900 0.005 0.000 1.112 370 Y CA -0.666 57.438 58.100 0.005 0.000 1.240 370 Y CB 0.479 38.942 38.460 0.006 0.000 1.337 370 Y HN -0.209 nan 8.280 nan 0.000 0.559 371 R N 1.679 122.246 120.500 0.112 0.000 2.357 371 R HA 0.462 4.802 4.340 -0.000 0.000 0.296 371 R C -0.970 175.354 176.300 0.040 0.000 1.052 371 R CA -0.261 55.882 56.100 0.072 0.000 0.988 371 R CB 0.527 30.860 30.300 0.054 0.000 1.025 371 R HN 0.151 nan 8.270 nan 0.000 0.469 372 L N 6.690 127.935 121.223 0.036 0.000 2.262 372 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 372 L C -1.687 175.192 176.870 0.014 0.000 1.035 372 L CA -2.126 52.728 54.840 0.023 0.000 0.820 372 L CB 1.269 43.344 42.059 0.026 0.000 1.204 372 L HN 0.546 nan 8.230 nan 0.000 0.424 373 P HA -0.161 nan 4.420 nan 0.000 0.268 373 P C -0.214 177.088 177.300 0.004 0.000 1.171 373 P CA 0.107 63.210 63.100 0.004 0.000 0.761 373 P CB 0.418 32.118 31.700 0.000 0.000 0.786 374 E N 2.198 122.400 120.200 0.002 0.000 2.292 374 E HA 0.102 4.452 4.350 -0.000 0.000 0.265 374 E C -0.990 175.609 176.600 -0.002 0.000 1.093 374 E CA 0.175 56.576 56.400 0.001 0.000 0.922 374 E CB -0.193 29.507 29.700 0.000 0.000 1.001 374 E HN 0.077 nan 8.360 nan 0.000 0.444 375 V N 7.557 127.469 119.914 -0.003 0.000 2.318 375 V HA 0.279 4.399 4.120 -0.000 0.000 0.271 375 V C 0.304 176.393 176.094 -0.008 0.000 1.030 375 V CA -0.383 61.914 62.300 -0.005 0.000 0.844 375 V CB 0.559 32.379 31.823 -0.005 0.000 1.015 375 V HN 0.617 nan 8.190 nan 0.000 0.460 376 I N 6.446 127.011 120.570 -0.009 0.000 2.460 376 I HA 0.340 4.510 4.170 -0.000 0.000 0.277 376 I C 0.019 176.128 176.117 -0.014 0.000 1.057 376 I CA -0.361 60.932 61.300 -0.011 0.000 1.179 376 I CB 1.149 39.144 38.000 -0.009 0.000 1.329 376 I HN 0.715 nan 8.210 nan 0.000 0.478 377 Q N 5.897 125.687 119.800 -0.018 0.000 2.301 377 Q HA 0.558 4.898 4.340 -0.000 0.000 0.267 377 Q C -1.102 174.882 176.000 -0.027 0.000 1.035 377 Q CA -1.163 54.626 55.803 -0.022 0.000 0.856 377 Q CB 1.829 30.553 28.738 -0.023 0.000 1.337 377 Q HN 0.161 nan 8.270 nan 0.000 0.450 378 K N 0.938 121.320 120.400 -0.030 0.000 2.298 378 K HA 0.218 4.538 4.320 -0.000 0.000 0.280 378 K C -0.113 176.459 176.600 -0.048 0.000 1.032 378 K CA -0.551 55.715 56.287 -0.034 0.000 0.958 378 K CB 1.184 33.666 32.500 -0.030 0.000 0.978 378 K HN 0.751 nan 8.250 nan 0.000 0.472 379 C N 2.716 121.986 119.300 -0.051 0.000 2.745 379 C HA 0.102 4.562 4.460 -0.000 0.000 0.387 379 C C 0.668 175.607 174.990 -0.085 0.000 1.312 379 C CA 0.125 59.101 59.018 -0.070 0.000 2.204 379 C CB -0.449 27.256 27.740 -0.059 0.000 2.686 379 C HN 0.916 nan 8.230 nan 0.000 0.705 380 N N 0.207 118.831 118.700 -0.126 0.000 2.647 380 N HA 0.571 5.311 4.740 -0.000 0.000 0.266 380 N C -0.063 175.332 175.510 -0.190 0.000 1.373 380 N CA 0.179 53.143 53.050 -0.144 0.000 0.807 380 N CB 2.042 40.434 38.487 -0.158 0.000 1.513 380 N HN 0.690 nan 8.380 nan 0.000 0.505 381 A N 0.786 123.508 122.820 -0.164 0.000 2.013 381 A HA 0.237 4.557 4.320 -0.000 0.000 0.204 381 A C 0.887 178.352 177.584 -0.199 0.000 1.262 381 A CA 0.215 52.161 52.037 -0.150 0.000 0.800 381 A CB 0.056 19.020 19.000 -0.060 0.000 0.909 381 A HN 0.566 nan 8.150 nan 0.000 0.472 382 R N -0.601 119.809 120.500 -0.149 0.000 2.357 382 R HA 0.263 4.602 4.340 -0.000 0.000 0.296 382 R C -1.541 174.689 176.300 -0.116 0.000 1.052 382 R CA -0.602 55.462 56.100 -0.059 0.000 0.988 382 R CB 0.409 30.720 30.300 0.018 0.000 1.025 382 R HN 0.460 nan 8.270 nan 0.000 0.469 383 W N 4.479 125.849 121.300 0.116 0.000 2.422 383 W HA 0.103 4.763 4.660 -0.000 0.000 0.349 383 W C 0.590 177.163 176.519 0.089 0.000 1.062 383 W CA -0.479 56.941 57.345 0.124 0.000 1.497 383 W CB 0.918 30.497 29.460 0.199 0.000 1.407 383 W HN 0.516 nan 8.180 nan 0.000 0.393 384 T N -0.986 113.704 114.554 0.226 0.000 2.932 384 T HA -0.005 4.345 4.350 -0.000 0.000 0.312 384 T C 1.337 176.150 174.700 0.189 0.000 1.071 384 T CA 0.097 62.294 62.100 0.161 0.000 1.128 384 T CB 1.268 70.190 68.868 0.089 0.000 0.984 384 T HN 0.450 nan 8.240 nan 0.000 0.549 385 T N 1.346 115.984 114.554 0.141 0.000 2.721 385 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 385 T C 1.650 176.397 174.700 0.079 0.000 1.038 385 T CA 1.667 63.836 62.100 0.115 0.000 1.145 385 T CB -0.434 68.483 68.868 0.082 0.000 0.858 385 T HN 0.838 nan 8.240 nan 0.000 0.459 386 E N 1.129 121.370 120.200 0.068 0.000 2.058 386 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 386 E C 2.107 178.737 176.600 0.050 0.000 0.997 386 E CA 1.485 57.910 56.400 0.041 0.000 0.801 386 E CB -0.073 29.649 29.700 0.036 0.000 0.746 386 E HN 0.642 nan 8.360 nan 0.000 0.450 387 E N 0.049 120.314 120.200 0.109 0.000 2.152 387 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 387 E C 2.253 178.972 176.600 0.198 0.000 0.983 387 E CA 0.807 57.305 56.400 0.163 0.000 0.818 387 E CB -0.003 29.825 29.700 0.214 0.000 0.758 387 E HN 0.349 nan 8.360 nan 0.000 0.467 388 Q N 0.258 120.182 119.800 0.205 0.000 2.170 388 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 388 Q C 2.193 178.085 176.000 -0.180 0.000 0.976 388 Q CA 0.897 56.741 55.803 0.069 0.000 0.858 388 Q CB -0.030 28.790 28.738 0.137 0.000 0.907 388 Q HN 0.343 nan 8.270 nan 0.000 0.433 389 L N 0.127 121.261 121.223 -0.148 0.000 2.131 389 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 389 L C 2.257 179.033 176.870 -0.157 0.000 1.087 389 L CA 0.467 55.180 54.840 -0.211 0.000 0.767 389 L CB -0.250 41.727 42.059 -0.137 0.000 0.917 389 L HN 0.219 nan 8.230 nan 0.000 0.441 390 L N -0.250 120.920 121.223 -0.089 0.000 1.971 390 L HA -0.283 4.056 4.340 -0.000 0.000 0.215 390 L C 2.922 179.727 176.870 -0.109 0.000 1.072 390 L CA 1.427 56.229 54.840 -0.063 0.000 0.758 390 L CB -0.924 41.124 42.059 -0.019 0.000 0.889 390 L HN 0.280 nan 8.230 nan 0.000 0.433 391 A N 0.045 122.751 122.820 -0.191 0.000 1.863 391 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 391 A C 2.311 179.718 177.584 -0.295 0.000 1.233 391 A CA 2.659 54.475 52.037 -0.368 0.000 0.655 391 A CB -1.295 17.152 19.000 -0.922 0.000 0.839 391 A HN 0.208 nan 8.150 nan 0.000 0.454 392 V N 0.157 119.892 119.914 -0.299 0.000 2.370 392 V HA -0.374 3.746 4.120 -0.000 0.000 0.252 392 V C 2.706 178.720 176.094 -0.133 0.000 1.068 392 V CA 2.549 64.715 62.300 -0.225 0.000 1.061 392 V CB -0.934 30.688 31.823 -0.335 0.000 0.656 392 V HN 0.702 nan 8.190 nan 0.000 0.455 393 Q N -0.534 119.200 119.800 -0.110 0.000 2.062 393 Q HA -0.050 4.290 4.340 -0.000 0.000 0.196 393 Q C 2.484 178.487 176.000 0.005 0.000 0.967 393 Q CA 1.386 57.161 55.803 -0.047 0.000 0.832 393 Q CB -0.424 28.292 28.738 -0.037 0.000 0.899 393 Q HN 0.636 nan 8.270 nan 0.000 0.442 394 A N 1.439 124.280 122.820 0.035 0.000 1.948 394 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 394 A C 2.089 179.774 177.584 0.169 0.000 1.177 394 A CA 1.375 53.523 52.037 0.184 0.000 0.636 394 A CB -0.769 18.298 19.000 0.113 0.000 0.815 394 A HN 0.307 nan 8.150 nan 0.000 0.449 395 I N -1.326 119.254 120.570 0.017 0.000 2.142 395 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 395 I C 2.617 178.715 176.117 -0.032 0.000 1.078 395 I CA 1.731 63.020 61.300 -0.018 0.000 1.343 395 I CB -0.318 37.622 38.000 -0.100 0.000 1.046 395 I HN 0.310 nan 8.210 nan 0.000 0.405 396 R N 1.563 122.073 120.500 0.016 0.000 2.185 396 R HA -0.217 4.123 4.340 -0.000 0.000 0.247 396 R C 2.039 178.449 176.300 0.183 0.000 1.159 396 R CA 1.756 57.912 56.100 0.093 0.000 0.988 396 R CB -0.356 29.975 30.300 0.052 0.000 0.871 396 R HN 0.282 nan 8.270 nan 0.000 0.458 397 K N -2.003 118.426 120.400 0.049 0.000 2.308 397 K HA -0.001 4.319 4.320 -0.000 0.000 0.197 397 K C 0.399 176.910 176.600 -0.148 0.000 1.049 397 K CA 0.605 56.840 56.287 -0.088 0.000 0.991 397 K CB 0.355 32.612 32.500 -0.406 0.000 0.836 397 K HN 0.224 nan 8.250 nan 0.000 0.500 398 Y N -0.468 119.820 120.300 -0.020 0.000 2.500 398 Y HA 0.231 4.780 4.550 -0.000 0.000 0.246 398 Y C 1.213 176.670 175.900 -0.738 0.000 1.146 398 Y CA 0.085 58.107 58.100 -0.130 0.000 1.230 398 Y CB 0.935 39.351 38.460 -0.075 0.000 1.214 398 Y HN 0.252 nan 8.280 nan 0.000 0.526 399 G N 1.580 109.453 108.800 -1.546 0.000 2.686 399 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.329 399 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.329 399 G C 1.274 175.716 174.900 -0.764 0.000 1.187 399 G CA 1.133 45.083 45.100 -1.917 0.000 0.965 399 G HN 0.406 nan 8.290 nan 0.000 0.549 400 R N 0.836 120.865 120.500 -0.786 0.000 2.472 400 R HA 0.213 4.553 4.340 -0.000 0.000 0.279 400 R C 0.223 175.883 176.300 -1.065 0.000 0.953 400 R CA 0.256 55.839 56.100 -0.863 0.000 1.088 400 R CB 0.388 30.220 30.300 -0.779 0.000 1.197 400 R HN 0.393 nan 8.270 nan 0.000 0.536 401 D N 0.784 120.855 120.400 -0.548 0.000 2.598 401 D HA -0.078 4.562 4.640 -0.000 0.000 0.231 401 D C 0.523 176.677 176.300 -0.245 0.000 1.127 401 D CA -0.002 53.786 54.000 -0.353 0.000 1.126 401 D CB -0.152 40.570 40.800 -0.131 0.000 1.124 401 D HN 0.012 nan 8.370 nan 0.000 0.485 402 F N 0.947 120.858 119.950 -0.066 0.000 2.225 402 F HA -0.200 4.327 4.527 -0.000 0.000 0.302 402 F C 2.396 178.180 175.800 -0.027 0.000 1.068 402 F CA 0.781 58.769 58.000 -0.021 0.000 1.327 402 F CB -0.778 38.199 39.000 -0.037 0.000 1.043 402 F HN 0.332 nan 8.300 nan 0.000 0.506 403 Q N 0.856 120.712 119.800 0.092 0.000 2.046 403 Q HA -0.072 4.267 4.340 -0.000 0.000 0.200 403 Q C 2.235 178.202 176.000 -0.055 0.000 0.975 403 Q CA 1.888 57.707 55.803 0.026 0.000 0.836 403 Q CB -0.640 28.101 28.738 0.004 0.000 0.896 403 Q HN 0.289 nan 8.270 nan 0.000 0.428 404 A N 0.759 123.488 122.820 -0.152 0.000 1.845 404 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 404 A C 2.179 179.570 177.584 -0.322 0.000 1.195 404 A CA 1.719 53.546 52.037 -0.351 0.000 0.616 404 A CB -1.027 17.561 19.000 -0.687 0.000 0.832 404 A HN 0.494 nan 8.150 nan 0.000 0.443 405 I N -0.199 120.243 120.570 -0.214 0.000 2.145 405 I HA -0.309 3.861 4.170 -0.000 0.000 0.244 405 I C 2.805 178.912 176.117 -0.017 0.000 1.075 405 I CA 1.809 63.074 61.300 -0.058 0.000 1.332 405 I CB -0.568 37.495 38.000 0.105 0.000 1.033 405 I HN 0.454 nan 8.210 nan 0.000 0.410 406 S N 0.532 116.244 115.700 0.020 0.000 2.383 406 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 406 S C 1.662 176.250 174.600 -0.020 0.000 1.030 406 S CA 1.917 60.131 58.200 0.024 0.000 1.002 406 S CB -0.289 62.937 63.200 0.044 0.000 0.829 406 S HN 0.417 nan 8.310 nan 0.000 0.467 407 D N 0.364 120.732 120.400 -0.053 0.000 2.162 407 D HA 0.019 4.658 4.640 -0.000 0.000 0.203 407 D C 2.133 178.402 176.300 -0.051 0.000 0.967 407 D CA 0.734 54.701 54.000 -0.055 0.000 0.840 407 D CB -0.452 40.306 40.800 -0.069 0.000 0.972 407 D HN 0.297 nan 8.370 nan 0.000 0.482 408 V N 1.745 121.617 119.914 -0.069 0.000 2.295 408 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 408 V C 2.516 178.602 176.094 -0.014 0.000 1.049 408 V CA 1.211 63.491 62.300 -0.033 0.000 1.024 408 V CB -0.313 31.497 31.823 -0.022 0.000 0.648 408 V HN 0.170 nan 8.190 nan 0.000 0.447 409 I N -0.330 120.232 120.570 -0.014 0.000 2.493 409 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 409 I C 2.110 178.212 176.117 -0.024 0.000 1.160 409 I CA 1.197 62.493 61.300 -0.006 0.000 1.445 409 I CB -0.608 37.402 38.000 0.017 0.000 1.086 409 I HN 0.538 nan 8.210 nan 0.000 0.433 410 G N 1.666 110.448 108.800 -0.030 0.000 2.579 410 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.222 410 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.222 410 G C 0.499 175.370 174.900 -0.048 0.000 1.201 410 G CA 0.431 45.511 45.100 -0.034 0.000 0.710 410 G HN 0.527 nan 8.290 nan 0.000 0.516 411 N N -0.038 118.618 118.700 -0.073 0.000 2.599 411 N HA 0.407 5.147 4.740 -0.000 0.000 0.309 411 N C -0.523 174.891 175.510 -0.160 0.000 1.743 411 N CA -0.390 52.600 53.050 -0.100 0.000 0.918 411 N CB 0.667 39.096 38.487 -0.097 0.000 1.339 411 N HN 0.371 nan 8.380 nan 0.000 0.493 412 K N 0.288 120.609 120.400 -0.131 0.000 2.513 412 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 412 K C -0.416 176.157 176.600 -0.046 0.000 0.939 412 K CA -0.432 55.766 56.287 -0.148 0.000 0.793 412 K CB 2.237 34.608 32.500 -0.215 0.000 1.241 412 K HN 0.373 nan 8.250 nan 0.000 0.431 413 S N -0.037 115.644 115.700 -0.032 0.000 2.600 413 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 413 S C 1.461 176.085 174.600 0.040 0.000 1.325 413 S CA -0.654 57.548 58.200 0.002 0.000 1.002 413 S CB 0.677 63.874 63.200 -0.005 0.000 0.921 413 S HN 0.270 nan 8.310 nan 0.000 0.554 414 V N 1.523 121.460 119.914 0.039 0.000 2.594 414 V HA -0.111 4.009 4.120 -0.000 0.000 0.253 414 V C 2.356 178.439 176.094 -0.018 0.000 1.069 414 V CA 1.538 63.870 62.300 0.053 0.000 1.082 414 V CB -1.250 30.612 31.823 0.065 0.000 0.680 414 V HN 0.788 nan 8.190 nan 0.000 0.469 415 V N -0.185 119.722 119.914 -0.011 0.000 2.323 415 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 415 V C 2.440 178.562 176.094 0.045 0.000 1.041 415 V CA 2.112 64.394 62.300 -0.030 0.000 1.025 415 V CB -0.147 31.669 31.823 -0.012 0.000 0.656 415 V HN 0.571 nan 8.190 nan 0.000 0.451 416 Q N -0.315 119.551 119.800 0.110 0.000 2.061 416 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 416 Q C 2.274 178.541 176.000 0.445 0.000 0.984 416 Q CA 2.447 58.401 55.803 0.252 0.000 0.846 416 Q CB -0.443 28.391 28.738 0.159 0.000 0.902 416 Q HN 0.630 nan 8.270 nan 0.000 0.421 417 V N 1.259 121.381 119.914 0.346 0.000 2.324 417 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 417 V C 2.224 178.561 176.094 0.406 0.000 1.060 417 V CA 1.995 64.535 62.300 0.399 0.000 1.042 417 V CB -0.517 31.490 31.823 0.306 0.000 0.650 417 V HN 0.314 nan 8.190 nan 0.000 0.450 418 K N -0.156 120.256 120.400 0.021 0.000 2.062 418 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 418 K C 2.127 178.785 176.600 0.097 0.000 1.051 418 K CA 1.292 57.418 56.287 -0.268 0.000 0.941 418 K CB -0.130 31.985 32.500 -0.642 0.000 0.719 418 K HN 0.469 nan 8.250 nan 0.000 0.440 419 N N 0.877 119.670 118.700 0.154 0.000 2.043 419 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 419 N C 1.641 177.295 175.510 0.241 0.000 1.037 419 N CA 1.269 54.424 53.050 0.175 0.000 0.851 419 N CB -0.665 37.940 38.487 0.197 0.000 1.027 419 N HN 0.149 nan 8.380 nan 0.000 0.422 420 F N 1.165 121.239 119.950 0.208 0.000 2.085 420 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 420 F C 1.991 177.846 175.800 0.091 0.000 1.096 420 F CA 1.504 59.562 58.000 0.096 0.000 1.227 420 F CB -0.464 38.481 39.000 -0.092 0.000 0.983 420 F HN -0.083 nan 8.300 nan 0.000 0.482 421 F N -0.306 119.825 119.950 0.303 0.000 2.236 421 F HA -0.235 4.292 4.527 -0.000 0.000 0.302 421 F C 2.042 177.873 175.800 0.051 0.000 1.073 421 F CA 1.534 59.659 58.000 0.208 0.000 1.336 421 F CB -0.688 38.422 39.000 0.183 0.000 1.040 421 F HN -0.115 nan 8.300 nan 0.000 0.507 422 V N -1.172 118.835 119.914 0.155 0.000 2.492 422 V HA -0.112 4.008 4.120 -0.000 0.000 0.241 422 V C 1.919 177.932 176.094 -0.135 0.000 1.041 422 V CA 1.186 63.499 62.300 0.022 0.000 1.057 422 V CB -0.724 31.106 31.823 0.011 0.000 0.711 422 V HN 0.221 nan 8.190 nan 0.000 0.468 423 N N 0.096 118.643 118.700 -0.255 0.000 2.289 423 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 423 N C 1.171 176.173 175.510 -0.847 0.000 1.016 423 N CA 1.606 54.321 53.050 -0.557 0.000 0.872 423 N CB -0.176 37.883 38.487 -0.713 0.000 0.973 423 N HN 0.605 nan 8.380 nan 0.000 0.433 424 Y N -0.029 119.937 120.300 -0.557 0.000 2.660 424 Y HA 0.335 4.885 4.550 -0.000 0.000 0.254 424 Y C 1.851 177.509 175.900 -0.403 0.000 1.176 424 Y CA -0.641 57.054 58.100 -0.675 0.000 1.195 424 Y CB 0.129 37.889 38.460 -1.168 0.000 1.190 424 Y HN -0.148 nan 8.280 nan 0.000 0.535 425 R N 0.565 120.981 120.500 -0.140 0.000 2.112 425 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 425 R C 2.075 178.356 176.300 -0.031 0.000 1.137 425 R CA 1.826 57.906 56.100 -0.033 0.000 0.944 425 R CB 0.125 30.421 30.300 -0.006 0.000 0.857 425 R HN 0.202 nan 8.270 nan 0.000 0.435 426 R N -0.243 120.209 120.500 -0.079 0.000 2.075 426 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 426 R C 2.326 178.589 176.300 -0.062 0.000 1.114 426 R CA 1.134 57.199 56.100 -0.058 0.000 0.972 426 R CB -0.248 30.009 30.300 -0.073 0.000 0.869 426 R HN 0.306 nan 8.270 nan 0.000 0.437 427 R N -0.430 119.982 120.500 -0.148 0.000 2.073 427 R HA -0.014 4.325 4.340 -0.000 0.000 0.229 427 R C 0.698 176.966 176.300 -0.053 0.000 1.120 427 R CA 0.918 56.900 56.100 -0.196 0.000 0.967 427 R CB -0.003 30.059 30.300 -0.397 0.000 0.862 427 R HN 0.056 nan 8.270 nan 0.000 0.436 428 F N 1.618 121.554 119.950 -0.023 0.000 2.916 428 F HA 0.212 4.739 4.527 -0.000 0.000 0.294 428 F C -0.171 175.622 175.800 -0.013 0.000 1.189 428 F CA -1.855 56.127 58.000 -0.029 0.000 1.369 428 F CB -1.057 37.911 39.000 -0.053 0.000 0.961 428 F HN -0.117 nan 8.300 nan 0.000 0.508 429 N N 1.235 120.029 118.700 0.156 0.000 2.860 429 N HA -0.247 4.493 4.740 -0.000 0.000 0.284 429 N C 1.306 176.878 175.510 0.103 0.000 0.991 429 N CA 0.341 53.451 53.050 0.099 0.000 0.858 429 N CB -0.847 37.688 38.487 0.081 0.000 0.933 429 N HN 0.456 nan 8.380 nan 0.000 0.593 430 I N -1.120 119.513 120.570 0.106 0.000 2.756 430 I HA -0.198 3.971 4.170 -0.000 0.000 0.262 430 I C 1.399 177.591 176.117 0.126 0.000 1.225 430 I CA 0.744 62.107 61.300 0.104 0.000 1.472 430 I CB -0.154 37.895 38.000 0.083 0.000 1.094 430 I HN 0.208 nan 8.210 nan 0.000 0.454 431 D N 1.419 121.886 120.400 0.111 0.000 2.078 431 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 431 D C 2.113 178.476 176.300 0.105 0.000 0.990 431 D CA 1.294 55.360 54.000 0.109 0.000 0.827 431 D CB -0.118 40.732 40.800 0.083 0.000 0.975 431 D HN 0.329 nan 8.370 nan 0.000 0.451 432 E N 0.020 120.273 120.200 0.088 0.000 2.038 432 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 432 E C 2.278 178.936 176.600 0.097 0.000 1.000 432 E CA 0.935 57.384 56.400 0.081 0.000 0.803 432 E CB -0.030 29.709 29.700 0.065 0.000 0.750 432 E HN 0.029 nan 8.360 nan 0.000 0.448 433 V N 1.415 121.387 119.914 0.095 0.000 2.282 433 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 433 V C 2.367 178.553 176.094 0.153 0.000 1.057 433 V CA 1.667 64.028 62.300 0.102 0.000 1.032 433 V CB -0.482 31.383 31.823 0.070 0.000 0.645 433 V HN 0.277 nan 8.190 nan 0.000 0.447 434 L N 0.148 121.467 121.223 0.161 0.000 2.056 434 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 434 L C 2.772 179.801 176.870 0.265 0.000 1.078 434 L CA 2.002 56.967 54.840 0.208 0.000 0.749 434 L CB -0.565 41.606 42.059 0.187 0.000 0.901 434 L HN 0.542 nan 8.230 nan 0.000 0.433 435 Q N -0.766 119.146 119.800 0.186 0.000 2.435 435 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 435 Q C 1.416 177.496 176.000 0.134 0.000 0.956 435 Q CA 0.810 56.706 55.803 0.155 0.000 0.917 435 Q CB 0.018 28.820 28.738 0.106 0.000 0.997 435 Q HN 0.516 nan 8.270 nan 0.000 0.497 436 E N 0.410 120.699 120.200 0.149 0.000 2.086 436 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 436 E C 1.428 178.110 176.600 0.137 0.000 0.975 436 E CA 0.670 57.138 56.400 0.113 0.000 0.813 436 E CB -0.223 29.536 29.700 0.098 0.000 0.768 436 E HN 0.569 nan 8.360 nan 0.000 0.457 437 W N 2.518 123.824 121.300 0.010 0.000 2.374 437 W HA -0.140 4.520 4.660 -0.000 0.000 0.288 437 W C 1.758 178.277 176.519 0.001 0.000 1.218 437 W CA 1.397 58.741 57.345 -0.000 0.000 1.245 437 W CB 0.129 29.597 29.460 0.014 0.000 1.126 437 W HN 0.054 nan 8.180 nan 0.000 0.545 438 E N 0.190 120.499 120.200 0.181 0.000 2.077 438 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 438 E C 2.163 178.664 176.600 -0.166 0.000 0.989 438 E CA 1.333 57.711 56.400 -0.037 0.000 0.800 438 E CB -0.530 29.261 29.700 0.152 0.000 0.746 438 E HN 0.234 nan 8.360 nan 0.000 0.452 439 A N 0.836 123.606 122.820 -0.083 0.000 2.276 439 A HA -0.117 4.203 4.320 -0.000 0.000 0.205 439 A C 0.333 177.825 177.584 -0.154 0.000 1.234 439 A CA 0.897 52.878 52.037 -0.093 0.000 0.797 439 A CB -0.307 18.669 19.000 -0.041 0.000 0.769 439 A HN 0.172 nan 8.150 nan 0.000 0.491 440 E N 0.000 120.034 120.200 -0.277 0.000 2.725 440 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 440 E CA 0.000 56.214 56.400 -0.311 0.000 0.976 440 E CB 0.000 29.510 29.700 -0.317 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440