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 2uxn_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 0.000 176.286 176.300 -0.024 0.000 0.893 308 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 308 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 309 K N 1.498 121.879 120.400 -0.032 0.000 2.482 309 K HA 0.582 4.902 4.320 0.001 0.000 0.257 309 K C -2.524 174.043 176.600 -0.056 0.000 0.969 309 K CA -1.628 54.631 56.287 -0.046 0.000 0.842 309 K CB 2.116 34.584 32.500 -0.052 0.000 1.359 309 K HN -0.231 nan 8.250 nan 0.000 0.441 310 P HA 0.185 nan 4.420 nan 0.000 0.270 310 P C -2.550 174.688 177.300 -0.103 0.000 1.223 310 P CA -0.944 62.102 63.100 -0.089 0.000 0.785 310 P CB -0.301 31.323 31.700 -0.127 0.000 0.923 311 P HA 0.051 nan 4.420 nan 0.000 0.269 311 P C -0.419 176.807 177.300 -0.123 0.000 1.217 311 P CA 0.048 63.100 63.100 -0.081 0.000 0.783 311 P CB 0.355 32.021 31.700 -0.055 0.000 0.898 312 K N 1.065 121.406 120.400 -0.098 0.000 2.448 312 K HA 0.217 4.537 4.320 0.001 0.000 0.278 312 K C 1.394 177.927 176.600 -0.112 0.000 1.009 312 K CA 0.851 57.071 56.287 -0.111 0.000 0.995 312 K CB -0.411 32.053 32.500 -0.060 0.000 0.917 312 K HN 0.819 nan 8.250 nan 0.000 0.481 313 G N 1.942 110.648 108.800 -0.156 0.000 2.284 313 G HA2 -0.328 3.632 3.960 0.001 0.000 0.261 313 G HA3 -0.328 3.632 3.960 0.001 0.000 0.261 313 G C 0.102 174.969 174.900 -0.055 0.000 0.997 313 G CA 0.454 45.533 45.100 -0.035 0.000 0.621 313 G HN 0.525 nan 8.290 nan 0.000 0.534 314 M N 0.386 119.857 119.600 -0.215 0.000 2.249 314 M HA 0.726 5.206 4.480 0.001 0.000 0.351 314 M C -0.874 175.202 176.300 -0.373 0.000 1.180 314 M CA -0.357 54.872 55.300 -0.118 0.000 1.127 314 M CB 0.406 32.955 32.600 -0.085 0.000 1.546 314 M HN 0.043 nan 8.290 nan 0.000 0.461 315 F N 5.608 125.559 119.950 0.001 0.000 2.499 315 F HA 0.595 5.122 4.527 0.000 0.000 0.333 315 F C -1.215 174.585 175.800 0.001 0.000 1.138 315 F CA -0.515 57.485 58.000 0.001 0.000 0.945 315 F CB 1.069 40.069 39.000 0.001 0.000 1.181 315 F HN 0.298 nan 8.300 nan 0.000 0.435 316 L N 3.738 125.027 121.223 0.110 0.000 2.573 316 L HA 0.395 4.736 4.340 0.001 0.000 0.260 316 L C -0.512 176.390 176.870 0.054 0.000 0.997 316 L CA -0.374 54.508 54.840 0.070 0.000 0.890 316 L CB 1.712 43.788 42.059 0.028 0.000 1.179 316 L HN 0.563 nan 8.230 nan 0.000 0.439 317 S N -0.130 115.608 115.700 0.065 0.000 2.638 317 S HA 0.454 4.924 4.470 0.001 0.000 0.298 317 S C 0.584 175.203 174.600 0.032 0.000 1.111 317 S CA -0.684 57.545 58.200 0.048 0.000 1.027 317 S CB 2.410 65.645 63.200 0.057 0.000 1.064 317 S HN 0.549 nan 8.310 nan 0.000 0.525 318 Q N 0.970 120.784 119.800 0.023 0.000 2.061 318 Q HA -0.164 4.176 4.340 0.001 0.000 0.204 318 Q C 1.942 177.952 176.000 0.017 0.000 0.984 318 Q CA 2.256 58.069 55.803 0.017 0.000 0.846 318 Q CB -0.457 28.289 28.738 0.013 0.000 0.902 318 Q HN 0.909 nan 8.270 nan 0.000 0.421 319 E N -0.609 119.603 120.200 0.019 0.000 2.097 319 E HA -0.239 4.111 4.350 0.001 0.000 0.196 319 E C 1.173 177.783 176.600 0.017 0.000 1.000 319 E CA 1.568 57.978 56.400 0.016 0.000 0.804 319 E CB -0.047 29.663 29.700 0.017 0.000 0.740 319 E HN 0.443 nan 8.360 nan 0.000 0.454 320 D N -0.327 120.087 120.400 0.023 0.000 2.123 320 D HA -0.114 4.527 4.640 0.001 0.000 0.200 320 D C 2.054 178.366 176.300 0.020 0.000 0.976 320 D CA 0.753 54.766 54.000 0.022 0.000 0.831 320 D CB -0.223 40.596 40.800 0.032 0.000 0.974 320 D HN 0.060 nan 8.370 nan 0.000 0.469 321 V N 1.308 121.235 119.914 0.022 0.000 2.287 321 V HA -0.259 3.861 4.120 0.001 0.000 0.248 321 V C 2.223 178.324 176.094 0.013 0.000 1.053 321 V CA 1.782 64.093 62.300 0.018 0.000 1.027 321 V CB -0.472 31.361 31.823 0.017 0.000 0.646 321 V HN 0.248 nan 8.190 nan 0.000 0.447 322 E N 0.061 120.268 120.200 0.012 0.000 2.118 322 E HA -0.211 4.140 4.350 0.001 0.000 0.195 322 E C 2.296 178.901 176.600 0.008 0.000 0.992 322 E CA 1.290 57.696 56.400 0.009 0.000 0.804 322 E CB -0.316 29.389 29.700 0.009 0.000 0.741 322 E HN 0.633 nan 8.360 nan 0.000 0.458 323 A N 0.847 123.673 122.820 0.009 0.000 1.898 323 A HA -0.105 4.216 4.320 0.001 0.000 0.216 323 A C 2.403 179.991 177.584 0.007 0.000 1.181 323 A CA 0.924 52.965 52.037 0.007 0.000 0.620 323 A CB -0.453 18.551 19.000 0.007 0.000 0.819 323 A HN 0.134 nan 8.150 nan 0.000 0.442 324 V N 0.870 120.789 119.914 0.008 0.000 3.141 324 V HA -0.082 4.039 4.120 0.001 0.000 0.265 324 V C 1.874 177.973 176.094 0.007 0.000 1.126 324 V CA 1.853 64.158 62.300 0.008 0.000 1.141 324 V CB -0.214 31.616 31.823 0.010 0.000 0.743 324 V HN 0.755 nan 8.190 nan 0.000 0.492 325 S N -1.214 114.490 115.700 0.007 0.000 2.754 325 S HA 0.414 4.884 4.470 0.001 0.000 0.247 325 S C 1.396 175.999 174.600 0.005 0.000 1.031 325 S CA 0.316 58.520 58.200 0.006 0.000 1.014 325 S CB 0.891 64.095 63.200 0.007 0.000 0.918 325 S HN 0.349 nan 8.310 nan 0.000 0.519 326 A N 2.175 124.998 122.820 0.005 0.000 1.968 326 A HA 0.226 4.546 4.320 0.001 0.000 0.217 326 A C 0.866 178.452 177.584 0.003 0.000 1.169 326 A CA 1.153 53.193 52.037 0.004 0.000 0.638 326 A CB -0.539 18.463 19.000 0.004 0.000 0.812 326 A HN 0.869 nan 8.150 nan 0.000 0.446 327 N N -4.795 113.907 118.700 0.003 0.000 3.039 327 N HA 0.547 5.288 4.740 0.001 0.000 0.257 327 N C 0.327 175.838 175.510 0.003 0.000 1.497 327 N CA -0.074 52.977 53.050 0.003 0.000 0.861 327 N CB 0.704 39.192 38.487 0.002 0.000 1.479 327 N HN -0.001 nan 8.380 nan 0.000 0.547 328 A N -0.932 121.889 122.820 0.002 0.000 2.019 328 A HA -0.064 4.256 4.320 0.001 0.000 0.219 328 A C 1.539 179.124 177.584 0.002 0.000 1.164 328 A CA 2.188 54.226 52.037 0.002 0.000 0.644 328 A CB -1.245 17.756 19.000 0.002 0.000 0.805 328 A HN 0.846 nan 8.150 nan 0.000 0.449 329 T N -4.424 110.131 114.554 0.002 0.000 3.010 329 T HA 0.515 4.865 4.350 0.001 0.000 0.257 329 T C 1.735 176.436 174.700 0.002 0.000 1.020 329 T CA 0.869 62.970 62.100 0.002 0.000 0.938 329 T CB 0.079 68.948 68.868 0.001 0.000 1.049 329 T HN 0.515 nan 8.240 nan 0.000 0.522 330 A N 2.373 125.195 122.820 0.002 0.000 1.909 330 A HA -0.063 4.258 4.320 0.001 0.000 0.221 330 A C 2.748 180.333 177.584 0.003 0.000 1.223 330 A CA 2.607 54.646 52.037 0.002 0.000 0.658 330 A CB -1.586 17.416 19.000 0.003 0.000 0.831 330 A HN 0.852 nan 8.150 nan 0.000 0.462 331 A N -1.376 121.446 122.820 0.003 0.000 1.865 331 A HA -0.138 4.182 4.320 0.001 0.000 0.217 331 A C 2.333 179.918 177.584 0.002 0.000 1.191 331 A CA 2.616 54.655 52.037 0.004 0.000 0.623 331 A CB -1.491 17.512 19.000 0.005 0.000 0.826 331 A HN 0.549 nan 8.150 nan 0.000 0.444 332 T N -0.337 114.218 114.554 0.002 0.000 2.788 332 T HA -0.115 4.235 4.350 0.001 0.000 0.268 332 T C 1.922 176.622 174.700 -0.000 0.000 1.044 332 T CA 1.854 63.954 62.100 0.001 0.000 1.139 332 T CB -0.619 68.250 68.868 0.001 0.000 0.867 332 T HN 0.553 nan 8.240 nan 0.000 0.454 333 T N 1.820 116.374 114.554 -0.000 0.000 2.777 333 T HA -0.042 4.308 4.350 0.001 0.000 0.266 333 T C 2.227 176.926 174.700 -0.002 0.000 1.040 333 T CA 0.757 62.857 62.100 -0.001 0.000 1.141 333 T CB -0.496 68.372 68.868 -0.000 0.000 0.868 333 T HN 0.159 nan 8.240 nan 0.000 0.444 334 V N 1.626 121.539 119.914 -0.001 0.000 2.295 334 V HA -0.101 4.019 4.120 0.001 0.000 0.246 334 V C 2.493 178.584 176.094 -0.004 0.000 1.049 334 V CA 1.483 63.782 62.300 -0.002 0.000 1.024 334 V CB -0.652 31.170 31.823 -0.001 0.000 0.648 334 V HN 0.439 nan 8.190 nan 0.000 0.447 335 L N -0.488 120.733 121.223 -0.004 0.000 2.131 335 L HA -0.180 4.160 4.340 0.001 0.000 0.210 335 L C 2.690 179.556 176.870 -0.006 0.000 1.092 335 L CA 1.705 56.542 54.840 -0.005 0.000 0.759 335 L CB -0.591 41.466 42.059 -0.003 0.000 0.903 335 L HN 0.284 nan 8.230 nan 0.000 0.435 336 R N 0.265 120.762 120.500 -0.004 0.000 2.062 336 R HA -0.195 4.146 4.340 0.001 0.000 0.231 336 R C 2.303 178.599 176.300 -0.005 0.000 1.136 336 R CA 1.426 57.524 56.100 -0.004 0.000 0.948 336 R CB -0.109 30.190 30.300 -0.003 0.000 0.845 336 R HN 0.193 nan 8.270 nan 0.000 0.430 337 Q N 0.152 119.949 119.800 -0.005 0.000 2.376 337 Q HA -0.104 4.237 4.340 0.001 0.000 0.211 337 Q C 1.753 177.749 176.000 -0.008 0.000 0.986 337 Q CA 1.248 57.047 55.803 -0.006 0.000 0.886 337 Q CB 0.070 28.805 28.738 -0.005 0.000 0.927 337 Q HN 0.424 nan 8.270 nan 0.000 0.457 338 L N -1.035 120.182 121.223 -0.009 0.000 2.253 338 L HA -0.029 4.311 4.340 0.001 0.000 0.205 338 L C 1.422 178.285 176.870 -0.012 0.000 1.078 338 L CA 0.374 55.206 54.840 -0.012 0.000 0.805 338 L CB -0.100 41.950 42.059 -0.016 0.000 0.963 338 L HN 0.081 nan 8.230 nan 0.000 0.459 339 D N 0.170 120.564 120.400 -0.010 0.000 2.178 339 D HA -0.153 4.487 4.640 0.001 0.000 0.201 339 D C 2.265 178.560 176.300 -0.008 0.000 0.980 339 D CA 1.336 55.331 54.000 -0.008 0.000 0.842 339 D CB 0.073 40.869 40.800 -0.007 0.000 0.948 339 D HN 0.248 nan 8.370 nan 0.000 0.472 340 M N -0.086 119.510 119.600 -0.007 0.000 2.160 340 M HA -0.069 4.412 4.480 0.001 0.000 0.264 340 M C 2.012 178.308 176.300 -0.007 0.000 1.073 340 M CA 0.878 56.175 55.300 -0.006 0.000 1.142 340 M CB 0.011 32.608 32.600 -0.005 0.000 1.358 340 M HN -0.150 nan 8.290 nan 0.000 0.422 341 E N 0.650 120.845 120.200 -0.008 0.000 2.160 341 E HA -0.199 4.152 4.350 0.001 0.000 0.195 341 E C 1.973 178.567 176.600 -0.010 0.000 0.991 341 E CA 1.191 57.585 56.400 -0.009 0.000 0.810 341 E CB -0.274 29.419 29.700 -0.011 0.000 0.742 341 E HN 0.344 nan 8.360 nan 0.000 0.466 342 L N 0.114 121.330 121.223 -0.011 0.000 2.093 342 L HA -0.120 4.221 4.340 0.001 0.000 0.208 342 L C 2.286 179.151 176.870 -0.009 0.000 1.085 342 L CA 1.015 55.848 54.840 -0.011 0.000 0.755 342 L CB -0.204 41.847 42.059 -0.012 0.000 0.904 342 L HN -0.108 nan 8.230 nan 0.000 0.435 343 V N -0.586 119.323 119.914 -0.007 0.000 2.358 343 V HA -0.222 3.899 4.120 0.001 0.000 0.246 343 V C 2.673 178.764 176.094 -0.006 0.000 1.047 343 V CA 1.678 63.974 62.300 -0.006 0.000 1.035 343 V CB -0.601 31.219 31.823 -0.005 0.000 0.658 343 V HN 0.747 nan 8.190 nan 0.000 0.452 344 S N -0.876 114.821 115.700 -0.006 0.000 2.507 344 S HA -0.068 4.402 4.470 0.001 0.000 0.235 344 S C 1.681 176.277 174.600 -0.006 0.000 0.988 344 S CA 1.300 59.497 58.200 -0.005 0.000 0.944 344 S CB 0.092 63.289 63.200 -0.005 0.000 0.762 344 S HN 0.311 nan 8.310 nan 0.000 0.526 345 V N 0.947 120.857 119.914 -0.007 0.000 2.949 345 V HA 0.145 4.266 4.120 0.001 0.000 0.245 345 V C 2.525 178.615 176.094 -0.006 0.000 1.086 345 V CA 0.941 63.237 62.300 -0.007 0.000 1.097 345 V CB -0.303 31.515 31.823 -0.008 0.000 0.762 345 V HN 0.397 nan 8.190 nan 0.000 0.470 346 K N 0.828 121.224 120.400 -0.006 0.000 2.097 346 K HA -0.167 4.154 4.320 0.001 0.000 0.205 346 K C 2.292 178.890 176.600 -0.004 0.000 1.050 346 K CA 1.612 57.896 56.287 -0.005 0.000 0.938 346 K CB -0.149 32.347 32.500 -0.005 0.000 0.718 346 K HN 0.518 nan 8.250 nan 0.000 0.442 347 R N 0.696 121.193 120.500 -0.004 0.000 2.189 347 R HA -0.088 4.253 4.340 0.001 0.000 0.218 347 R C 1.977 178.275 176.300 -0.003 0.000 1.074 347 R CA 1.185 57.283 56.100 -0.003 0.000 0.991 347 R CB -0.197 30.101 30.300 -0.003 0.000 0.883 347 R HN 0.157 nan 8.270 nan 0.000 0.457 348 Q N 0.752 120.550 119.800 -0.004 0.000 2.245 348 Q HA 0.014 4.354 4.340 0.001 0.000 0.201 348 Q C 1.932 177.930 176.000 -0.003 0.000 0.955 348 Q CA 0.844 56.645 55.803 -0.003 0.000 0.870 348 Q CB 0.138 28.874 28.738 -0.004 0.000 0.945 348 Q HN 0.485 nan 8.270 nan 0.000 0.461 349 I N 0.330 120.898 120.570 -0.003 0.000 2.193 349 I HA -0.282 3.888 4.170 0.001 0.000 0.240 349 I C 2.375 178.490 176.117 -0.002 0.000 1.084 349 I CA 1.088 62.387 61.300 -0.003 0.000 1.365 349 I CB -0.145 37.853 38.000 -0.004 0.000 1.064 349 I HN 0.230 nan 8.210 nan 0.000 0.410 350 Q N 0.261 120.060 119.800 -0.002 0.000 2.170 350 Q HA -0.226 4.114 4.340 0.001 0.000 0.203 350 Q C 2.015 178.015 176.000 -0.001 0.000 0.976 350 Q CA 1.207 57.009 55.803 -0.002 0.000 0.858 350 Q CB -0.252 28.485 28.738 -0.002 0.000 0.907 350 Q HN 0.484 nan 8.270 nan 0.000 0.433 351 N N 0.881 119.580 118.700 -0.001 0.000 2.084 351 N HA -0.129 4.611 4.740 0.001 0.000 0.190 351 N C 1.699 177.208 175.510 -0.001 0.000 1.030 351 N CA 1.091 54.140 53.050 -0.001 0.000 0.849 351 N CB -0.019 38.468 38.487 -0.002 0.000 1.012 351 N HN 0.233 nan 8.380 nan 0.000 0.423 352 I N 0.881 121.450 120.570 -0.001 0.000 2.546 352 I HA -0.155 4.015 4.170 0.001 0.000 0.255 352 I C 2.482 178.599 176.117 -0.000 0.000 1.163 352 I CA 0.602 61.902 61.300 -0.001 0.000 1.457 352 I CB -0.111 37.888 38.000 -0.001 0.000 1.092 352 I HN 0.117 nan 8.210 nan 0.000 0.434 353 K N 0.822 121.222 120.400 -0.000 0.000 2.097 353 K HA -0.232 4.088 4.320 0.001 0.000 0.205 353 K C 2.190 178.791 176.600 0.001 0.000 1.050 353 K CA 1.399 57.687 56.287 0.000 0.000 0.938 353 K CB 0.037 32.537 32.500 -0.000 0.000 0.718 353 K HN 0.269 nan 8.250 nan 0.000 0.442 354 Q N -0.544 119.256 119.800 0.000 0.000 2.187 354 Q HA -0.072 4.268 4.340 0.001 0.000 0.199 354 Q C 1.499 177.499 176.000 0.001 0.000 0.957 354 Q CA 1.476 57.279 55.803 0.001 0.000 0.857 354 Q CB 0.302 29.041 28.738 0.000 0.000 0.929 354 Q HN 0.258 nan 8.270 nan 0.000 0.453 355 T N 0.876 115.430 114.554 0.001 0.000 2.821 355 T HA -0.059 4.291 4.350 0.001 0.000 0.267 355 T C 1.348 176.049 174.700 0.002 0.000 1.046 355 T CA 1.184 63.285 62.100 0.001 0.000 1.139 355 T CB -0.125 68.743 68.868 0.000 0.000 0.871 355 T HN 0.276 nan 8.240 nan 0.000 0.454 356 N N 0.742 119.443 118.700 0.002 0.000 2.354 356 N HA 0.037 4.777 4.740 0.001 0.000 0.179 356 N C 2.023 177.535 175.510 0.003 0.000 1.021 356 N CA 0.540 53.592 53.050 0.002 0.000 0.887 356 N CB -0.400 38.088 38.487 0.002 0.000 0.974 356 N HN 0.228 nan 8.380 nan 0.000 0.437 357 S N 0.147 115.848 115.700 0.003 0.000 2.383 357 S HA 0.036 4.506 4.470 0.001 0.000 0.227 357 S C 1.884 176.487 174.600 0.004 0.000 1.026 357 S CA 1.103 59.305 58.200 0.003 0.000 0.981 357 S CB -0.093 63.108 63.200 0.003 0.000 0.818 357 S HN 0.380 nan 8.310 nan 0.000 0.472 358 A N 1.255 124.078 122.820 0.004 0.000 1.929 358 A HA 0.158 4.478 4.320 0.001 0.000 0.216 358 A C 2.127 179.714 177.584 0.005 0.000 1.176 358 A CA 1.006 53.045 52.037 0.004 0.000 0.628 358 A CB -0.641 18.361 19.000 0.003 0.000 0.816 358 A HN 0.557 nan 8.150 nan 0.000 0.444 359 L N -0.896 120.330 121.223 0.005 0.000 2.141 359 L HA -0.155 4.185 4.340 0.001 0.000 0.209 359 L C 2.512 179.386 176.870 0.007 0.000 1.094 359 L CA 1.408 56.251 54.840 0.005 0.000 0.763 359 L CB -0.387 41.674 42.059 0.004 0.000 0.908 359 L HN 0.359 nan 8.230 nan 0.000 0.437 360 K N 0.025 120.429 120.400 0.007 0.000 2.103 360 K HA -0.197 4.124 4.320 0.001 0.000 0.204 360 K C 2.000 178.606 176.600 0.011 0.000 1.052 360 K CA 1.092 57.385 56.287 0.009 0.000 0.945 360 K CB 0.009 32.513 32.500 0.007 0.000 0.722 360 K HN 0.223 nan 8.250 nan 0.000 0.443 361 E N 1.002 121.208 120.200 0.010 0.000 2.204 361 E HA -0.155 4.195 4.350 0.001 0.000 0.194 361 E C 1.384 177.992 176.600 0.014 0.000 0.989 361 E CA 1.020 57.427 56.400 0.011 0.000 0.824 361 E CB 0.273 29.978 29.700 0.008 0.000 0.756 361 E HN 0.139 nan 8.360 nan 0.000 0.477 362 K N -0.208 120.200 120.400 0.014 0.000 2.296 362 K HA 0.010 4.331 4.320 0.001 0.000 0.200 362 K C 1.239 177.853 176.600 0.024 0.000 1.048 362 K CA 0.409 56.706 56.287 0.017 0.000 0.966 362 K CB 0.251 32.759 32.500 0.013 0.000 0.754 362 K HN 0.201 nan 8.250 nan 0.000 0.466 363 L N 1.168 122.405 121.223 0.023 0.000 2.728 363 L HA 0.098 4.438 4.340 0.001 0.000 0.235 363 L C -0.057 176.833 176.870 0.033 0.000 1.197 363 L CA -0.397 54.461 54.840 0.030 0.000 0.992 363 L CB -0.114 41.959 42.059 0.023 0.000 1.263 363 L HN 0.019 nan 8.230 nan 0.000 0.484 364 D N 0.383 120.801 120.400 0.030 0.000 2.450 364 D HA 0.305 4.945 4.640 0.001 0.000 0.247 364 D C 1.278 177.598 176.300 0.032 0.000 1.162 364 D CA 1.486 55.501 54.000 0.025 0.000 0.879 364 D CB 0.759 41.570 40.800 0.019 0.000 1.163 364 D HN 0.281 nan 8.370 nan 0.000 0.472 365 G N 2.196 111.011 108.800 0.025 0.000 2.234 365 G HA2 -0.153 3.807 3.960 0.001 0.000 0.235 365 G HA3 -0.153 3.807 3.960 0.001 0.000 0.235 365 G C 1.050 175.971 174.900 0.035 0.000 0.997 365 G CA 0.308 45.420 45.100 0.020 0.000 0.623 365 G HN 1.530 nan 8.290 nan 0.000 0.514 366 G N 0.425 109.258 108.800 0.054 0.000 2.561 366 G HA2 -0.105 3.855 3.960 0.001 0.000 0.289 366 G HA3 -0.105 3.855 3.960 0.001 0.000 0.289 366 G C 0.850 175.826 174.900 0.126 0.000 1.169 366 G CA 1.795 46.936 45.100 0.068 0.000 0.980 366 G HN 2.065 nan 8.290 nan 0.000 0.550 367 I N -2.358 118.290 120.570 0.130 0.000 3.491 367 I HA 0.513 4.683 4.170 0.001 0.000 0.332 367 I C 1.237 177.444 176.117 0.150 0.000 1.565 367 I CA -0.012 61.435 61.300 0.246 0.000 1.050 367 I CB 0.942 39.058 38.000 0.193 0.000 1.348 367 I HN 0.240 nan 8.210 nan 0.000 0.506 368 E N 2.347 122.569 120.200 0.037 0.000 2.072 368 E HA -0.059 4.291 4.350 0.001 0.000 0.191 368 E C -0.502 176.031 176.600 -0.112 0.000 0.985 368 E CA 1.392 57.777 56.400 -0.025 0.000 0.801 368 E CB -1.508 28.173 29.700 -0.032 0.000 0.750 368 E HN 0.509 nan 8.360 nan 0.000 0.452 369 P HA -0.051 nan 4.420 nan 0.000 0.242 369 P C 0.186 177.175 177.300 -0.519 0.000 1.197 369 P CA 0.836 63.669 63.100 -0.446 0.000 0.765 369 P CB -0.220 31.099 31.700 -0.636 0.000 0.936 370 Y N -1.659 118.642 120.300 0.002 0.000 2.531 370 Y HA 0.311 4.862 4.550 0.001 0.000 0.249 370 Y C 1.105 177.007 175.900 0.002 0.000 1.168 370 Y CA -0.683 57.419 58.100 0.002 0.000 1.226 370 Y CB 0.018 38.480 38.460 0.004 0.000 1.177 370 Y HN -0.223 nan 8.280 nan 0.000 0.527 371 R N 1.373 121.924 120.500 0.085 0.000 2.357 371 R HA 0.528 4.868 4.340 0.001 0.000 0.296 371 R C -0.988 175.331 176.300 0.033 0.000 1.052 371 R CA -0.272 55.862 56.100 0.057 0.000 0.988 371 R CB 0.577 30.897 30.300 0.034 0.000 1.025 371 R HN 0.168 nan 8.270 nan 0.000 0.469 372 L N 4.735 125.977 121.223 0.031 0.000 2.331 372 L HA 0.512 4.852 4.340 0.001 0.000 0.275 372 L C -1.768 175.107 176.870 0.009 0.000 1.022 372 L CA -2.267 52.584 54.840 0.019 0.000 0.812 372 L CB 1.500 43.572 42.059 0.021 0.000 1.257 372 L HN 0.534 nan 8.230 nan 0.000 0.435 373 P HA 0.157 nan 4.420 nan 0.000 0.271 373 P C -0.746 176.552 177.300 -0.003 0.000 1.218 373 P CA -0.452 62.648 63.100 -0.002 0.000 0.780 373 P CB 0.482 32.179 31.700 -0.004 0.000 0.901 374 E N -0.005 120.192 120.200 -0.006 0.000 2.408 374 E HA 0.015 4.365 4.350 0.001 0.000 0.259 374 E C 1.083 177.675 176.600 -0.013 0.000 1.110 374 E CA -0.489 55.905 56.400 -0.009 0.000 0.929 374 E CB 0.538 30.232 29.700 -0.010 0.000 0.971 374 E HN 0.108 nan 8.360 nan 0.000 0.438 375 V N 2.556 122.459 119.914 -0.017 0.000 2.358 375 V HA -0.205 3.916 4.120 0.001 0.000 0.246 375 V C 0.998 177.078 176.094 -0.024 0.000 1.047 375 V CA 1.034 63.320 62.300 -0.022 0.000 1.035 375 V CB -0.987 30.819 31.823 -0.029 0.000 0.658 375 V HN 0.749 nan 8.190 nan 0.000 0.452 376 I N 1.617 122.173 120.570 -0.023 0.000 6.400 376 I HA -0.264 3.906 4.170 0.001 0.000 0.126 376 I C 0.034 176.135 176.117 -0.027 0.000 1.494 376 I CA 0.608 61.894 61.300 -0.023 0.000 2.484 376 I CB -1.562 36.427 38.000 -0.018 0.000 2.837 376 I HN 0.759 nan 8.210 nan 0.000 0.286 377 Q N 3.687 123.467 119.800 -0.033 0.000 2.377 377 Q HA 0.644 4.984 4.340 0.001 0.000 0.279 377 Q C -1.126 174.848 176.000 -0.044 0.000 1.049 377 Q CA -1.375 54.405 55.803 -0.038 0.000 0.825 377 Q CB 2.197 30.909 28.738 -0.044 0.000 1.401 377 Q HN 0.294 nan 8.270 nan 0.000 0.404 378 K N 0.665 121.039 120.400 -0.043 0.000 2.326 378 K HA 0.213 4.533 4.320 0.001 0.000 0.275 378 K C -0.463 176.099 176.600 -0.063 0.000 1.018 378 K CA -0.392 55.868 56.287 -0.046 0.000 0.962 378 K CB 1.098 33.576 32.500 -0.038 0.000 0.953 378 K HN 0.692 nan 8.250 nan 0.000 0.475 379 C N 4.443 123.705 119.300 -0.065 0.000 2.566 379 C HA 0.138 4.598 4.460 0.001 0.000 0.393 379 C C 0.087 175.021 174.990 -0.093 0.000 1.309 379 C CA -0.575 58.391 59.018 -0.087 0.000 1.801 379 C CB -1.147 26.549 27.740 -0.073 0.000 2.493 379 C HN 0.681 nan 8.230 nan 0.000 0.575 380 N N 3.820 122.442 118.700 -0.131 0.000 2.408 380 N HA 0.379 5.119 4.740 0.001 0.000 0.280 380 N C 0.666 176.076 175.510 -0.167 0.000 1.002 380 N CA 0.235 53.210 53.050 -0.126 0.000 0.907 380 N CB 2.005 40.418 38.487 -0.122 0.000 1.161 380 N HN 0.852 nan 8.380 nan 0.000 0.488 381 A N 4.429 127.192 122.820 -0.095 0.000 1.933 381 A HA -0.057 4.264 4.320 0.001 0.000 0.218 381 A C 1.234 178.786 177.584 -0.053 0.000 1.175 381 A CA 0.924 52.928 52.037 -0.056 0.000 0.628 381 A CB -0.053 18.954 19.000 0.012 0.000 0.814 381 A HN 0.679 nan 8.150 nan 0.000 0.444 382 R N -1.457 119.017 120.500 -0.044 0.000 2.543 382 R HA 0.175 4.515 4.340 0.001 0.000 0.277 382 R C -1.494 174.773 176.300 -0.055 0.000 1.074 382 R CA -0.188 55.932 56.100 0.034 0.000 1.076 382 R CB 0.344 30.671 30.300 0.045 0.000 0.993 382 R HN 0.507 nan 8.270 nan 0.000 0.459 383 W N 2.281 123.617 121.300 0.059 0.000 2.329 383 W HA 0.172 4.832 4.660 0.001 0.000 0.312 383 W C 0.389 176.931 176.519 0.037 0.000 1.054 383 W CA -0.367 57.003 57.345 0.042 0.000 1.245 383 W CB 1.571 31.081 29.460 0.083 0.000 1.255 383 W HN 0.527 nan 8.180 nan 0.000 0.436 384 T N -1.248 113.420 114.554 0.190 0.000 2.899 384 T HA 0.210 4.560 4.350 0.001 0.000 0.284 384 T C 1.136 175.933 174.700 0.162 0.000 1.004 384 T CA -0.402 61.779 62.100 0.135 0.000 1.043 384 T CB 1.465 70.367 68.868 0.056 0.000 1.013 384 T HN 0.378 nan 8.240 nan 0.000 0.518 385 T N 1.197 115.827 114.554 0.126 0.000 2.759 385 T HA -0.119 4.231 4.350 0.001 0.000 0.269 385 T C 1.712 176.457 174.700 0.076 0.000 1.042 385 T CA 1.818 63.987 62.100 0.116 0.000 1.140 385 T CB -0.410 68.514 68.868 0.093 0.000 0.864 385 T HN 0.738 nan 8.240 nan 0.000 0.455 386 E N 1.005 121.235 120.200 0.051 0.000 2.110 386 E HA -0.089 4.262 4.350 0.001 0.000 0.193 386 E C 2.290 178.896 176.600 0.010 0.000 0.988 386 E CA 1.021 57.432 56.400 0.018 0.000 0.804 386 E CB -0.153 29.551 29.700 0.007 0.000 0.745 386 E HN 0.593 nan 8.360 nan 0.000 0.458 387 E N 0.234 120.457 120.200 0.039 0.000 2.072 387 E HA -0.193 4.158 4.350 0.001 0.000 0.191 387 E C 2.133 178.794 176.600 0.102 0.000 0.985 387 E CA 0.999 57.423 56.400 0.040 0.000 0.801 387 E CB -0.041 29.653 29.700 -0.010 0.000 0.750 387 E HN 0.294 nan 8.360 nan 0.000 0.452 388 Q N 0.316 120.209 119.800 0.155 0.000 2.084 388 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 388 Q C 2.286 178.161 176.000 -0.208 0.000 0.978 388 Q CA 1.061 56.850 55.803 -0.024 0.000 0.844 388 Q CB -0.089 28.719 28.738 0.116 0.000 0.898 388 Q HN 0.306 nan 8.270 nan 0.000 0.426 389 L N 0.165 121.298 121.223 -0.151 0.000 2.141 389 L HA -0.178 4.162 4.340 0.001 0.000 0.209 389 L C 2.208 178.987 176.870 -0.151 0.000 1.094 389 L CA 0.692 55.416 54.840 -0.193 0.000 0.763 389 L CB -0.247 41.747 42.059 -0.108 0.000 0.908 389 L HN 0.256 nan 8.230 nan 0.000 0.437 390 L N -0.683 120.478 121.223 -0.102 0.000 2.056 390 L HA -0.180 4.160 4.340 0.001 0.000 0.207 390 L C 2.888 179.701 176.870 -0.095 0.000 1.078 390 L CA 1.091 55.887 54.840 -0.075 0.000 0.749 390 L CB -0.662 41.366 42.059 -0.052 0.000 0.901 390 L HN 0.240 nan 8.230 nan 0.000 0.433 391 A N -0.148 122.576 122.820 -0.160 0.000 1.859 391 A HA -0.215 4.106 4.320 0.001 0.000 0.217 391 A C 2.330 179.818 177.584 -0.159 0.000 1.198 391 A CA 2.129 54.032 52.037 -0.222 0.000 0.629 391 A CB -1.084 17.535 19.000 -0.636 0.000 0.830 391 A HN 0.174 nan 8.150 nan 0.000 0.446 392 V N -0.028 119.769 119.914 -0.197 0.000 2.317 392 V HA -0.390 3.730 4.120 0.001 0.000 0.251 392 V C 2.705 178.733 176.094 -0.110 0.000 1.065 392 V CA 2.578 64.773 62.300 -0.176 0.000 1.049 392 V CB -0.884 30.741 31.823 -0.331 0.000 0.651 392 V HN 0.688 nan 8.190 nan 0.000 0.450 393 Q N -0.956 118.787 119.800 -0.096 0.000 2.172 393 Q HA -0.062 4.278 4.340 0.001 0.000 0.200 393 Q C 2.365 178.351 176.000 -0.023 0.000 0.964 393 Q CA 1.414 57.184 55.803 -0.055 0.000 0.855 393 Q CB -0.323 28.388 28.738 -0.046 0.000 0.918 393 Q HN 0.699 nan 8.270 nan 0.000 0.444 394 A N 0.764 123.595 122.820 0.018 0.000 1.930 394 A HA -0.129 4.191 4.320 0.001 0.000 0.217 394 A C 1.969 179.621 177.584 0.114 0.000 1.175 394 A CA 0.922 53.050 52.037 0.151 0.000 0.627 394 A CB -0.456 18.631 19.000 0.144 0.000 0.815 394 A HN 0.291 nan 8.150 nan 0.000 0.443 395 I N -1.091 119.485 120.570 0.009 0.000 2.394 395 I HA -0.187 3.984 4.170 0.001 0.000 0.251 395 I C 2.607 178.676 176.117 -0.081 0.000 1.136 395 I CA 1.477 62.758 61.300 -0.033 0.000 1.425 395 I CB -0.177 37.764 38.000 -0.098 0.000 1.079 395 I HN 0.294 nan 8.210 nan 0.000 0.425 396 R N 1.513 121.986 120.500 -0.045 0.000 2.115 396 R HA -0.130 4.210 4.340 0.001 0.000 0.226 396 R C 2.127 178.434 176.300 0.012 0.000 1.100 396 R CA 1.561 57.663 56.100 0.004 0.000 0.980 396 R CB -0.168 30.130 30.300 -0.003 0.000 0.875 396 R HN 0.182 nan 8.270 nan 0.000 0.445 397 K N -1.662 118.653 120.400 -0.143 0.000 2.308 397 K HA -0.003 4.317 4.320 0.001 0.000 0.197 397 K C 0.587 176.875 176.600 -0.520 0.000 1.049 397 K CA 0.667 56.760 56.287 -0.324 0.000 0.991 397 K CB 0.286 32.427 32.500 -0.598 0.000 0.836 397 K HN 0.214 nan 8.250 nan 0.000 0.500 398 Y N -1.021 119.137 120.300 -0.236 0.000 2.430 398 Y HA 0.258 4.808 4.550 0.000 0.000 0.248 398 Y C 1.458 176.686 175.900 -1.121 0.000 1.108 398 Y CA 0.173 58.030 58.100 -0.404 0.000 1.264 398 Y CB 0.856 39.190 38.460 -0.211 0.000 1.172 398 Y HN 0.252 nan 8.280 nan 0.000 0.520 399 G N 1.315 109.375 108.800 -1.232 0.000 4.610 399 G HA2 -0.398 3.562 3.960 0.001 0.000 0.323 399 G HA3 -0.398 3.562 3.960 0.001 0.000 0.323 399 G C 1.292 175.801 174.900 -0.652 0.000 1.377 399 G CA 0.944 45.210 45.100 -1.391 0.000 1.023 399 G HN 0.359 nan 8.290 nan 0.000 0.755 400 R N 0.677 120.696 120.500 -0.802 0.000 2.535 400 R HA 0.219 4.560 4.340 0.001 0.000 0.323 400 R C -0.104 175.570 176.300 -1.045 0.000 0.979 400 R CA 0.193 55.782 56.100 -0.852 0.000 1.120 400 R CB 0.567 30.477 30.300 -0.651 0.000 1.306 400 R HN 0.338 nan 8.270 nan 0.000 0.540 401 D N 0.759 120.806 120.400 -0.588 0.000 2.545 401 D HA -0.033 4.607 4.640 0.001 0.000 0.227 401 D C 0.623 176.755 176.300 -0.280 0.000 1.150 401 D CA -0.089 53.689 54.000 -0.370 0.000 1.046 401 D CB -0.099 40.595 40.800 -0.177 0.000 1.098 401 D HN -0.003 nan 8.370 nan 0.000 0.502 402 F N 1.158 121.069 119.950 -0.064 0.000 2.147 402 F HA -0.232 4.295 4.527 0.000 0.000 0.301 402 F C 2.450 178.229 175.800 -0.035 0.000 1.084 402 F CA 0.855 58.844 58.000 -0.018 0.000 1.268 402 F CB -0.744 38.235 39.000 -0.035 0.000 1.009 402 F HN 0.315 nan 8.300 nan 0.000 0.486 403 Q N 0.961 120.825 119.800 0.107 0.000 2.061 403 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 403 Q C 2.240 178.197 176.000 -0.073 0.000 0.984 403 Q CA 2.108 57.924 55.803 0.021 0.000 0.846 403 Q CB -0.750 27.990 28.738 0.004 0.000 0.902 403 Q HN 0.329 nan 8.270 nan 0.000 0.421 404 A N 0.239 122.954 122.820 -0.176 0.000 1.877 404 A HA -0.137 4.183 4.320 0.001 0.000 0.216 404 A C 2.217 179.588 177.584 -0.355 0.000 1.186 404 A CA 1.556 53.363 52.037 -0.384 0.000 0.620 404 A CB -0.834 17.732 19.000 -0.723 0.000 0.822 404 A HN 0.482 nan 8.150 nan 0.000 0.443 405 I N -0.331 120.114 120.570 -0.207 0.000 2.163 405 I HA -0.269 3.902 4.170 0.001 0.000 0.243 405 I C 2.884 178.986 176.117 -0.025 0.000 1.085 405 I CA 1.728 62.998 61.300 -0.049 0.000 1.347 405 I CB -0.335 37.734 38.000 0.115 0.000 1.044 405 I HN 0.465 nan 8.210 nan 0.000 0.408 406 S N 0.546 116.249 115.700 0.005 0.000 2.382 406 S HA -0.226 4.245 4.470 0.001 0.000 0.228 406 S C 1.700 176.266 174.600 -0.056 0.000 1.027 406 S CA 1.815 60.010 58.200 -0.010 0.000 0.991 406 S CB -0.338 62.873 63.200 0.018 0.000 0.823 406 S HN 0.376 nan 8.310 nan 0.000 0.469 407 D N 0.635 120.988 120.400 -0.077 0.000 2.178 407 D HA -0.024 4.617 4.640 0.001 0.000 0.202 407 D C 2.092 178.345 176.300 -0.078 0.000 0.974 407 D CA 0.940 54.891 54.000 -0.082 0.000 0.841 407 D CB -0.387 40.354 40.800 -0.100 0.000 0.953 407 D HN 0.339 nan 8.370 nan 0.000 0.478 408 V N 1.311 121.173 119.914 -0.087 0.000 2.323 408 V HA -0.176 3.944 4.120 0.001 0.000 0.244 408 V C 2.513 178.577 176.094 -0.050 0.000 1.041 408 V CA 1.009 63.278 62.300 -0.051 0.000 1.025 408 V CB -0.256 31.557 31.823 -0.017 0.000 0.656 408 V HN 0.161 nan 8.190 nan 0.000 0.451 409 I N -0.162 120.368 120.570 -0.067 0.000 2.315 409 I HA -0.029 4.142 4.170 0.001 0.000 0.248 409 I C 2.182 178.233 176.117 -0.109 0.000 1.117 409 I CA 1.356 62.598 61.300 -0.097 0.000 1.404 409 I CB -0.662 37.253 38.000 -0.141 0.000 1.071 409 I HN 0.514 nan 8.210 nan 0.000 0.419 410 G N 1.594 110.335 108.800 -0.099 0.000 3.206 410 G HA2 -0.345 3.616 3.960 0.001 0.000 0.217 410 G HA3 -0.345 3.616 3.960 0.001 0.000 0.217 410 G C 0.695 175.530 174.900 -0.108 0.000 1.350 410 G CA 0.394 45.439 45.100 -0.091 0.000 0.836 410 G HN 0.487 nan 8.290 nan 0.000 0.548 411 N N 0.832 119.442 118.700 -0.150 0.000 2.320 411 N HA 0.291 5.031 4.740 0.001 0.000 0.237 411 N C -0.130 175.243 175.510 -0.229 0.000 1.129 411 N CA 0.116 53.066 53.050 -0.166 0.000 0.854 411 N CB 0.446 38.837 38.487 -0.159 0.000 1.083 411 N HN 0.396 nan 8.380 nan 0.000 0.504 412 K N 0.460 120.725 120.400 -0.225 0.000 2.378 412 K HA 0.286 4.606 4.320 0.001 0.000 0.252 412 K C -0.069 176.467 176.600 -0.108 0.000 0.931 412 K CA -0.478 55.663 56.287 -0.244 0.000 0.794 412 K CB 2.312 34.573 32.500 -0.399 0.000 1.181 412 K HN 0.287 nan 8.250 nan 0.000 0.425 413 S N 0.179 115.841 115.700 -0.063 0.000 2.641 413 S HA 0.162 4.632 4.470 0.001 0.000 0.261 413 S C 1.427 176.040 174.600 0.021 0.000 1.257 413 S CA -0.602 57.587 58.200 -0.019 0.000 0.983 413 S CB 0.590 63.782 63.200 -0.013 0.000 0.990 413 S HN 0.222 nan 8.310 nan 0.000 0.572 414 V N 0.727 120.651 119.914 0.017 0.000 2.358 414 V HA -0.099 4.021 4.120 0.001 0.000 0.246 414 V C 2.538 178.617 176.094 -0.026 0.000 1.047 414 V CA 1.688 64.002 62.300 0.024 0.000 1.035 414 V CB -0.871 30.958 31.823 0.011 0.000 0.658 414 V HN 0.754 nan 8.190 nan 0.000 0.452 415 V N -0.409 119.488 119.914 -0.027 0.000 2.343 415 V HA -0.309 3.811 4.120 0.001 0.000 0.247 415 V C 2.471 178.600 176.094 0.058 0.000 1.051 415 V CA 2.241 64.519 62.300 -0.036 0.000 1.036 415 V CB -0.301 31.510 31.823 -0.020 0.000 0.654 415 V HN 0.626 nan 8.190 nan 0.000 0.451 416 Q N -0.865 119.010 119.800 0.126 0.000 2.181 416 Q HA -0.179 4.162 4.340 0.001 0.000 0.205 416 Q C 2.205 178.473 176.000 0.447 0.000 0.980 416 Q CA 2.001 57.971 55.803 0.279 0.000 0.862 416 Q CB -0.224 28.648 28.738 0.225 0.000 0.905 416 Q HN 0.628 nan 8.270 nan 0.000 0.429 417 V N 1.118 121.244 119.914 0.353 0.000 2.270 417 V HA -0.253 3.867 4.120 0.001 0.000 0.245 417 V C 2.162 178.579 176.094 0.539 0.000 1.043 417 V CA 1.628 64.219 62.300 0.485 0.000 1.014 417 V CB -0.449 31.630 31.823 0.427 0.000 0.645 417 V HN 0.282 nan 8.190 nan 0.000 0.447 418 K N 0.150 120.632 120.400 0.137 0.000 2.063 418 K HA -0.196 4.124 4.320 0.001 0.000 0.208 418 K C 2.015 178.730 176.600 0.192 0.000 1.048 418 K CA 1.580 57.825 56.287 -0.069 0.000 0.928 418 K CB -0.410 31.824 32.500 -0.442 0.000 0.713 418 K HN 0.536 nan 8.250 nan 0.000 0.442 419 N N 0.140 118.966 118.700 0.209 0.000 2.188 419 N HA -0.159 4.581 4.740 0.001 0.000 0.184 419 N C 1.798 177.465 175.510 0.262 0.000 1.018 419 N CA 0.838 54.011 53.050 0.205 0.000 0.858 419 N CB -0.174 38.435 38.487 0.203 0.000 0.989 419 N HN 0.093 nan 8.380 nan 0.000 0.426 420 F N 1.440 121.505 119.950 0.192 0.000 2.095 420 F HA -0.153 4.374 4.527 0.001 0.000 0.298 420 F C 1.900 177.778 175.800 0.130 0.000 1.104 420 F CA 1.264 59.293 58.000 0.048 0.000 1.232 420 F CB -0.503 38.406 39.000 -0.151 0.000 0.987 420 F HN -0.128 nan 8.300 nan 0.000 0.475 421 F N -0.186 119.877 119.950 0.188 0.000 2.154 421 F HA -0.259 4.269 4.527 0.001 0.000 0.301 421 F C 2.246 178.046 175.800 -0.001 0.000 1.087 421 F CA 1.774 59.841 58.000 0.113 0.000 1.274 421 F CB -0.902 38.221 39.000 0.207 0.000 1.009 421 F HN -0.153 nan 8.300 nan 0.000 0.485 422 V N -0.658 119.360 119.914 0.173 0.000 2.426 422 V HA -0.159 3.961 4.120 0.001 0.000 0.242 422 V C 1.972 178.021 176.094 -0.076 0.000 1.036 422 V CA 1.406 63.736 62.300 0.050 0.000 1.044 422 V CB -0.607 31.245 31.823 0.048 0.000 0.688 422 V HN 0.256 nan 8.190 nan 0.000 0.462 423 N N -0.362 118.272 118.700 -0.110 0.000 2.289 423 N HA -0.140 4.600 4.740 0.001 0.000 0.184 423 N C 1.007 176.160 175.510 -0.596 0.000 1.016 423 N CA 1.505 54.380 53.050 -0.292 0.000 0.872 423 N CB -0.117 38.237 38.487 -0.222 0.000 0.973 423 N HN 0.598 nan 8.380 nan 0.000 0.433 424 Y N -0.363 119.630 120.300 -0.511 0.000 2.682 424 Y HA 0.321 4.871 4.550 0.001 0.000 0.251 424 Y C 1.732 177.378 175.900 -0.423 0.000 1.172 424 Y CA -0.592 57.135 58.100 -0.621 0.000 1.186 424 Y CB 0.323 38.171 38.460 -1.019 0.000 1.216 424 Y HN -0.159 nan 8.280 nan 0.000 0.540 425 R N 0.559 120.954 120.500 -0.175 0.000 2.113 425 R HA -0.212 4.129 4.340 0.001 0.000 0.244 425 R C 2.006 178.267 176.300 -0.064 0.000 1.142 425 R CA 1.975 58.029 56.100 -0.077 0.000 0.953 425 R CB 0.096 30.379 30.300 -0.028 0.000 0.860 425 R HN 0.364 nan 8.270 nan 0.000 0.438 426 R N -0.378 120.059 120.500 -0.106 0.000 2.056 426 R HA -0.024 4.317 4.340 0.001 0.000 0.227 426 R C 2.404 178.649 176.300 -0.092 0.000 1.149 426 R CA 1.269 57.318 56.100 -0.085 0.000 0.937 426 R CB -0.312 29.928 30.300 -0.101 0.000 0.835 426 R HN 0.201 nan 8.270 nan 0.000 0.430 427 R N -0.315 120.072 120.500 -0.188 0.000 2.174 427 R HA -0.164 4.177 4.340 0.001 0.000 0.253 427 R C 1.091 177.312 176.300 -0.131 0.000 1.165 427 R CA 1.380 57.333 56.100 -0.246 0.000 0.984 427 R CB -0.153 29.873 30.300 -0.456 0.000 0.873 427 R HN 0.155 nan 8.270 nan 0.000 0.456 428 F N 0.476 120.403 119.950 -0.037 0.000 2.684 428 F HA 0.198 4.725 4.527 0.000 0.000 0.298 428 F C 0.008 175.783 175.800 -0.042 0.000 1.120 428 F CA -1.340 56.634 58.000 -0.044 0.000 1.332 428 F CB -0.799 38.148 39.000 -0.088 0.000 0.986 428 F HN -0.036 nan 8.300 nan 0.000 0.524 429 N N 0.451 119.228 118.700 0.127 0.000 2.701 429 N HA -0.266 4.475 4.740 0.001 0.000 0.252 429 N C 1.303 176.854 175.510 0.069 0.000 1.002 429 N CA 0.445 53.540 53.050 0.076 0.000 0.758 429 N CB -1.220 37.309 38.487 0.071 0.000 0.937 429 N HN 0.373 nan 8.380 nan 0.000 0.538 430 I N -0.266 120.340 120.570 0.060 0.000 2.194 430 I HA -0.310 3.861 4.170 0.001 0.000 0.246 430 I C 1.891 178.054 176.117 0.078 0.000 1.093 430 I CA 1.346 62.668 61.300 0.037 0.000 1.355 430 I CB -0.212 37.776 38.000 -0.019 0.000 1.046 430 I HN 0.284 nan 8.210 nan 0.000 0.413 431 D N 0.566 121.014 120.400 0.081 0.000 2.104 431 D HA -0.234 4.406 4.640 0.001 0.000 0.194 431 D C 2.058 178.410 176.300 0.087 0.000 0.994 431 D CA 1.335 55.390 54.000 0.092 0.000 0.830 431 D CB -0.238 40.604 40.800 0.070 0.000 0.959 431 D HN 0.421 nan 8.370 nan 0.000 0.452 432 E N 0.197 120.439 120.200 0.069 0.000 2.106 432 E HA -0.116 4.235 4.350 0.001 0.000 0.192 432 E C 2.071 178.715 176.600 0.074 0.000 0.984 432 E CA 0.514 56.952 56.400 0.064 0.000 0.806 432 E CB 0.267 29.997 29.700 0.051 0.000 0.750 432 E HN 0.017 nan 8.360 nan 0.000 0.458 433 V N 1.073 121.031 119.914 0.074 0.000 2.453 433 V HA -0.225 3.896 4.120 0.001 0.000 0.247 433 V C 2.327 178.495 176.094 0.123 0.000 1.048 433 V CA 1.152 63.497 62.300 0.076 0.000 1.049 433 V CB -0.323 31.525 31.823 0.042 0.000 0.672 433 V HN 0.312 nan 8.190 nan 0.000 0.457 434 L N 0.426 121.734 121.223 0.141 0.000 2.093 434 L HA -0.233 4.108 4.340 0.001 0.000 0.208 434 L C 2.818 179.829 176.870 0.235 0.000 1.085 434 L CA 1.994 56.957 54.840 0.206 0.000 0.755 434 L CB -0.585 41.597 42.059 0.204 0.000 0.904 434 L HN 0.526 nan 8.230 nan 0.000 0.435 435 Q N -0.155 119.739 119.800 0.158 0.000 2.224 435 Q HA -0.215 4.125 4.340 0.001 0.000 0.203 435 Q C 1.656 177.721 176.000 0.108 0.000 0.970 435 Q CA 1.376 57.252 55.803 0.122 0.000 0.865 435 Q CB -0.254 28.532 28.738 0.081 0.000 0.922 435 Q HN 0.532 nan 8.270 nan 0.000 0.445 436 E N 0.313 120.585 120.200 0.121 0.000 2.072 436 E HA -0.180 4.170 4.350 0.001 0.000 0.191 436 E C 1.496 178.172 176.600 0.126 0.000 0.985 436 E CA 1.163 57.621 56.400 0.097 0.000 0.801 436 E CB -0.227 29.527 29.700 0.089 0.000 0.750 436 E HN 0.534 nan 8.360 nan 0.000 0.452 437 W N 2.207 123.508 121.300 0.002 0.000 2.374 437 W HA -0.137 4.523 4.660 0.000 0.000 0.288 437 W C 1.569 178.086 176.519 -0.004 0.000 1.218 437 W CA 1.329 58.670 57.345 -0.007 0.000 1.245 437 W CB 0.103 29.566 29.460 0.006 0.000 1.126 437 W HN 0.004 nan 8.180 nan 0.000 0.545 438 E N -0.234 119.959 120.200 -0.011 0.000 2.204 438 E HA -0.128 4.222 4.350 0.001 0.000 0.194 438 E C 2.121 178.602 176.600 -0.200 0.000 0.989 438 E CA 1.071 57.363 56.400 -0.181 0.000 0.824 438 E CB -0.390 29.308 29.700 -0.003 0.000 0.756 438 E HN 0.260 nan 8.360 nan 0.000 0.477 439 A N 0.797 123.547 122.820 -0.117 0.000 2.239 439 A HA -0.041 4.280 4.320 0.001 0.000 0.209 439 A C 0.482 177.985 177.584 -0.136 0.000 1.171 439 A CA 0.614 52.593 52.037 -0.098 0.000 0.768 439 A CB 0.000 18.974 19.000 -0.044 0.000 0.790 439 A HN 0.117 nan 8.150 nan 0.000 0.478 440 E N 0.000 120.063 120.200 -0.229 0.000 2.725 440 E HA 0.000 4.350 4.350 0.001 0.000 0.291 440 E CA 0.000 56.262 56.400 -0.230 0.000 0.976 440 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440