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 3f2z_1_A DATA FIRST_RESID 292 DATA SEQUENCE DKLSKTDWKI VSFTTEEASG EGSNNGHAKH LIDGNIETFW HSRWQGGSDP DATA SEQUENCE LPYEIIIDXN HRVKIAQIEL LPRGRGSNNP IKVVRFEASE DGTNWESIGQ DATA SEQUENCE FGFTNQDAAL KYYVKSSTAR YIKLVIPDGV GNGTVAAIRE LDVRGTVVN 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 292 D HA 0.000 nan 4.640 nan 0.000 0.175 292 D C 0.000 176.279 176.300 -0.035 0.000 2.045 292 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 292 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 293 K N 0.858 121.232 120.400 -0.044 0.000 2.448 293 K HA 0.281 4.605 4.320 0.006 0.000 0.278 293 K C 0.497 177.063 176.600 -0.056 0.000 1.009 293 K CA -0.182 56.078 56.287 -0.045 0.000 0.995 293 K CB 1.225 33.690 32.500 -0.059 0.000 0.917 293 K HN 0.208 nan 8.250 nan 0.000 0.481 294 L N 1.654 122.859 121.223 -0.030 0.000 2.439 294 L HA 0.036 4.379 4.340 0.006 0.000 0.269 294 L C 0.947 177.716 176.870 -0.169 0.000 1.179 294 L CA -0.198 54.616 54.840 -0.044 0.000 0.828 294 L CB 1.083 43.190 42.059 0.080 0.000 1.106 294 L HN 0.646 nan 8.230 nan 0.000 0.467 295 S N 1.324 116.913 115.700 -0.185 0.000 2.537 295 S HA 0.025 4.498 4.470 0.006 0.000 0.286 295 S C 0.750 175.037 174.600 -0.521 0.000 1.299 295 S CA -0.124 57.913 58.200 -0.272 0.000 1.067 295 S CB 0.329 63.422 63.200 -0.178 0.000 0.864 295 S HN 0.608 nan 8.310 nan 0.000 0.494 296 K N 2.504 122.457 120.400 -0.745 0.000 2.372 296 K HA 0.041 4.365 4.320 0.006 0.000 0.200 296 K C 1.903 178.163 176.600 -0.566 0.000 1.022 296 K CA 0.557 56.049 56.287 -1.325 0.000 1.125 296 K CB 0.002 31.767 32.500 -1.225 0.000 0.855 296 K HN 0.873 nan 8.250 nan 0.000 0.524 297 T N -0.478 113.913 114.554 -0.272 0.000 2.803 297 T HA -0.153 4.200 4.350 0.006 0.000 0.269 297 T C 1.190 175.904 174.700 0.024 0.000 1.052 297 T CA 1.348 63.395 62.100 -0.089 0.000 1.136 297 T CB -0.083 68.754 68.868 -0.051 0.000 0.864 297 T HN 0.035 nan 8.240 nan 0.000 0.467 298 D N -0.615 119.859 120.400 0.125 0.000 2.349 298 D HA 0.111 4.754 4.640 0.006 0.000 0.214 298 D C -0.204 176.281 176.300 0.308 0.000 1.063 298 D CA -0.191 53.931 54.000 0.203 0.000 0.847 298 D CB -0.044 40.892 40.800 0.226 0.000 0.933 298 D HN 0.460 nan 8.370 nan 0.000 0.513 299 W N 2.213 123.538 121.300 0.041 0.000 2.190 299 W HA 0.250 4.910 4.660 -0.001 0.000 0.330 299 W C 0.900 177.433 176.519 0.024 0.000 1.299 299 W CA -0.430 56.932 57.345 0.029 0.000 1.215 299 W CB 0.480 29.965 29.460 0.041 0.000 1.147 299 W HN -0.402 nan 8.180 nan 0.000 0.563 300 K N 3.408 123.941 120.400 0.220 0.000 2.426 300 K HA 0.390 4.714 4.320 0.006 0.000 0.251 300 K C -0.595 176.090 176.600 0.141 0.000 0.941 300 K CA -1.128 55.251 56.287 0.152 0.000 0.808 300 K CB 2.303 34.867 32.500 0.106 0.000 1.265 300 K HN 0.156 nan 8.250 nan 0.000 0.432 301 I N 3.234 123.888 120.570 0.141 0.000 2.452 301 I HA -0.023 4.151 4.170 0.006 0.000 0.287 301 I C 1.669 177.886 176.117 0.166 0.000 1.079 301 I CA 0.164 61.557 61.300 0.155 0.000 1.387 301 I CB 0.500 38.601 38.000 0.169 0.000 1.404 301 I HN 0.330 nan 8.210 nan 0.000 0.522 302 V N 5.426 125.439 119.914 0.164 0.000 2.302 302 V HA -0.057 4.067 4.120 0.006 0.000 0.243 302 V C 0.952 177.104 176.094 0.097 0.000 1.036 302 V CA 1.526 63.912 62.300 0.144 0.000 1.020 302 V CB -0.121 31.810 31.823 0.179 0.000 0.657 302 V HN 0.958 nan 8.190 nan 0.000 0.453 303 S N -0.462 115.297 115.700 0.098 0.000 2.595 303 S HA 0.710 5.183 4.470 0.006 0.000 0.270 303 S C -1.209 173.431 174.600 0.067 0.000 1.145 303 S CA -0.834 57.345 58.200 -0.034 0.000 0.825 303 S CB 2.093 65.231 63.200 -0.104 0.000 1.107 303 S HN 0.479 nan 8.310 nan 0.000 0.461 304 F N -2.204 117.729 119.950 -0.029 0.000 2.678 304 F HA 0.718 5.247 4.527 0.003 0.000 0.308 304 F C 0.721 176.510 175.800 -0.018 0.000 1.118 304 F CA -0.962 57.008 58.000 -0.050 0.000 0.959 304 F CB 0.702 39.672 39.000 -0.050 0.000 1.305 304 F HN 0.489 nan 8.300 nan 0.000 0.443 305 T N -0.645 114.003 114.554 0.157 0.000 2.770 305 T HA 0.059 4.412 4.350 0.006 0.000 0.263 305 T C 0.502 175.318 174.700 0.194 0.000 1.039 305 T CA 1.963 64.136 62.100 0.122 0.000 1.142 305 T CB -0.180 68.803 68.868 0.192 0.000 0.868 305 T HN 0.813 nan 8.240 nan 0.000 0.435 306 T N 0.908 115.651 114.554 0.316 0.000 2.932 306 T HA 0.513 4.866 4.350 0.006 0.000 0.318 306 T C -2.170 172.753 174.700 0.372 0.000 1.265 306 T CA -0.945 61.289 62.100 0.224 0.000 1.036 306 T CB 1.841 70.594 68.868 -0.192 0.000 1.209 306 T HN 0.483 nan 8.240 nan 0.000 0.484 307 E N 1.667 121.970 120.200 0.172 0.000 2.437 307 E HA 0.583 4.936 4.350 0.006 0.000 0.280 307 E C -1.593 174.915 176.600 -0.153 0.000 1.044 307 E CA -0.939 55.466 56.400 0.008 0.000 0.826 307 E CB 1.375 30.938 29.700 -0.229 0.000 1.358 307 E HN 0.336 nan 8.360 nan 0.000 0.459 308 E N 0.557 120.617 120.200 -0.232 0.000 2.028 308 E HA 0.455 4.809 4.350 0.006 0.000 0.266 308 E C -0.332 175.999 176.600 -0.449 0.000 0.962 308 E CA -0.112 56.096 56.400 -0.320 0.000 0.784 308 E CB 1.011 30.540 29.700 -0.285 0.000 1.114 308 E HN 0.615 nan 8.360 nan 0.000 0.414 309 A N 2.923 125.446 122.820 -0.495 0.000 2.178 309 A HA 0.096 4.419 4.320 0.006 0.000 0.211 309 A C 1.476 178.884 177.584 -0.294 0.000 1.157 309 A CA 0.773 52.395 52.037 -0.691 0.000 0.780 309 A CB 0.362 19.137 19.000 -0.375 0.000 0.828 309 A HN 0.514 nan 8.150 nan 0.000 0.476 310 S N -1.659 113.884 115.700 -0.260 0.000 2.830 310 S HA 0.166 4.639 4.470 0.006 0.000 0.249 310 S C 1.944 176.430 174.600 -0.189 0.000 1.084 310 S CA 0.406 58.504 58.200 -0.170 0.000 0.852 310 S CB -0.305 62.786 63.200 -0.181 0.000 0.802 310 S HN 0.585 nan 8.310 nan 0.000 0.481 311 G N 1.775 110.344 108.800 -0.384 0.000 2.470 311 G HA2 -0.119 3.845 3.960 0.006 0.000 0.220 311 G HA3 -0.119 3.845 3.960 0.006 0.000 0.220 311 G C 0.942 175.878 174.900 0.060 0.000 1.121 311 G CA 0.648 45.526 45.100 -0.371 0.000 0.766 311 G HN 0.367 nan 8.290 nan 0.000 0.553 312 E N 0.393 120.604 120.200 0.018 0.000 2.476 312 E HA 0.299 4.653 4.350 0.006 0.000 0.196 312 E C 1.335 177.937 176.600 0.004 0.000 1.029 312 E CA 0.427 56.862 56.400 0.058 0.000 0.896 312 E CB 0.359 30.066 29.700 0.011 0.000 1.012 312 E HN 0.412 nan 8.360 nan 0.000 0.475 313 G N 1.051 109.862 108.800 0.017 0.000 2.756 313 G HA2 -0.272 3.692 3.960 0.006 0.000 0.678 313 G HA3 -0.272 3.692 3.960 0.006 0.000 0.678 313 G C 0.755 175.701 174.900 0.077 0.000 1.349 313 G CA -0.137 44.975 45.100 0.021 0.000 0.847 313 G HN 0.076 nan 8.290 nan 0.000 0.548 314 S N 0.248 115.976 115.700 0.048 0.000 2.399 314 S HA -0.082 4.391 4.470 0.006 0.000 0.231 314 S C 1.681 176.251 174.600 -0.049 0.000 1.022 314 S CA 1.589 59.813 58.200 0.041 0.000 0.983 314 S CB -0.160 63.041 63.200 0.001 0.000 0.803 314 S HN 0.612 nan 8.310 nan 0.000 0.480 315 N N 1.616 120.267 118.700 -0.082 0.000 2.279 315 N HA 0.256 5.000 4.740 0.006 0.000 0.226 315 N C -0.504 174.655 175.510 -0.585 0.000 1.126 315 N CA 0.081 53.023 53.050 -0.179 0.000 0.846 315 N CB 0.248 38.660 38.487 -0.124 0.000 1.050 315 N HN 0.247 nan 8.380 nan 0.000 0.502 316 N N -1.436 116.971 118.700 -0.489 0.000 2.708 316 N HA 0.469 5.213 4.740 0.006 0.000 0.257 316 N C 0.650 176.109 175.510 -0.085 0.000 1.373 316 N CA 0.560 53.203 53.050 -0.679 0.000 0.843 316 N CB 1.266 39.418 38.487 -0.559 0.000 1.503 316 N HN 0.038 nan 8.380 nan 0.000 0.504 317 G N -0.125 108.622 108.800 -0.087 0.000 2.253 317 G HA2 -0.250 3.714 3.960 0.006 0.000 0.251 317 G HA3 -0.250 3.714 3.960 0.006 0.000 0.251 317 G C -0.267 174.784 174.900 0.252 0.000 0.998 317 G CA 0.669 45.845 45.100 0.127 0.000 0.621 317 G HN 0.734 nan 8.290 nan 0.000 0.524 318 H N -0.053 119.231 119.070 0.358 0.000 2.547 318 H HA 0.678 5.238 4.556 0.006 0.000 0.362 318 H C 1.603 177.010 175.328 0.133 0.000 1.181 318 H CA 0.440 56.554 56.048 0.112 0.000 1.376 318 H CB 1.103 30.815 29.762 -0.083 0.000 1.488 318 H HN 0.283 nan 8.280 nan 0.000 0.583 319 A N 2.132 124.966 122.820 0.023 0.000 1.948 319 A HA -0.251 4.072 4.320 0.006 0.000 0.220 319 A C 2.026 179.595 177.584 -0.024 0.000 1.177 319 A CA 2.078 54.066 52.037 -0.082 0.000 0.636 319 A CB -0.684 17.977 19.000 -0.563 0.000 0.815 319 A HN 0.854 nan 8.150 nan 0.000 0.449 320 K N -0.824 119.512 120.400 -0.107 0.000 2.280 320 K HA -0.196 4.127 4.320 0.006 0.000 0.202 320 K C 1.281 177.811 176.600 -0.117 0.000 1.047 320 K CA 1.793 58.002 56.287 -0.130 0.000 0.942 320 K CB -0.618 31.750 32.500 -0.221 0.000 0.739 320 K HN 0.683 nan 8.250 nan 0.000 0.457 321 H N -0.029 119.116 119.070 0.125 0.000 2.555 321 H HA 0.042 4.603 4.556 0.008 0.000 0.269 321 H C 1.613 177.050 175.328 0.182 0.000 0.988 321 H CA 0.296 56.416 56.048 0.119 0.000 1.178 321 H CB 0.271 30.084 29.762 0.085 0.000 1.373 321 H HN 0.092 nan 8.280 nan 0.000 0.588 322 L N 1.015 122.411 121.223 0.288 0.000 2.217 322 L HA -0.009 4.335 4.340 0.006 0.000 0.211 322 L C 1.417 178.419 176.870 0.221 0.000 1.107 322 L CA 1.371 56.375 54.840 0.273 0.000 0.783 322 L CB 0.069 42.248 42.059 0.201 0.000 0.919 322 L HN 0.417 nan 8.230 nan 0.000 0.442 323 I N -4.729 115.951 120.570 0.183 0.000 4.102 323 I HA 0.300 4.473 4.170 0.006 0.000 0.325 323 I C 0.668 176.827 176.117 0.070 0.000 1.471 323 I CA 0.020 61.422 61.300 0.170 0.000 1.133 323 I CB -0.157 38.035 38.000 0.321 0.000 1.184 323 I HN 0.016 nan 8.210 nan 0.000 0.451 324 D N 1.559 122.006 120.400 0.077 0.000 2.355 324 D HA 0.073 4.717 4.640 0.006 0.000 0.218 324 D C 1.691 177.997 176.300 0.010 0.000 1.004 324 D CA 0.820 54.847 54.000 0.046 0.000 0.880 324 D CB -0.019 40.838 40.800 0.095 0.000 0.911 324 D HN 0.495 nan 8.370 nan 0.000 0.528 325 G N 0.376 109.175 108.800 -0.002 0.000 2.148 325 G HA2 -0.312 3.651 3.960 0.006 0.000 0.254 325 G HA3 -0.312 3.651 3.960 0.006 0.000 0.254 325 G C -0.006 174.896 174.900 0.004 0.000 0.981 325 G CA 0.137 45.220 45.100 -0.028 0.000 0.670 325 G HN 0.580 nan 8.290 nan 0.000 0.528 326 N N 0.274 118.996 118.700 0.037 0.000 2.457 326 N HA 0.466 5.210 4.740 0.006 0.000 0.250 326 N C 1.595 177.140 175.510 0.059 0.000 0.982 326 N CA -0.621 52.451 53.050 0.037 0.000 0.941 326 N CB 0.668 39.176 38.487 0.035 0.000 1.120 326 N HN 0.140 nan 8.380 nan 0.000 0.505 327 I N 1.654 122.255 120.570 0.050 0.000 2.454 327 I HA -0.152 4.021 4.170 0.006 0.000 0.254 327 I C 1.265 177.439 176.117 0.096 0.000 1.156 327 I CA 0.883 62.227 61.300 0.073 0.000 1.433 327 I CB 0.200 38.230 38.000 0.050 0.000 1.082 327 I HN 0.437 nan 8.210 nan 0.000 0.432 328 E N 0.573 120.809 120.200 0.060 0.000 2.489 328 E HA 0.028 4.382 4.350 0.006 0.000 0.193 328 E C 0.751 177.346 176.600 -0.009 0.000 1.057 328 E CA 0.264 56.695 56.400 0.050 0.000 0.866 328 E CB -0.127 29.581 29.700 0.014 0.000 0.916 328 E HN 0.475 nan 8.360 nan 0.000 0.500 329 T N -1.092 113.450 114.554 -0.020 0.000 2.912 329 T HA 0.659 5.012 4.350 0.006 0.000 0.288 329 T C -0.232 174.491 174.700 0.038 0.000 1.030 329 T CA -0.979 61.007 62.100 -0.190 0.000 1.020 329 T CB 1.207 69.931 68.868 -0.240 0.000 1.056 329 T HN -0.012 nan 8.240 nan 0.000 0.480 330 F N -1.224 118.796 119.950 0.116 0.000 2.601 330 F HA 0.713 5.243 4.527 0.007 0.000 0.309 330 F C -0.863 175.114 175.800 0.296 0.000 1.089 330 F CA -2.378 55.749 58.000 0.212 0.000 0.940 330 F CB 0.742 39.842 39.000 0.166 0.000 1.273 330 F HN 0.885 nan 8.300 nan 0.000 0.450 331 W N 4.435 125.969 121.300 0.390 0.000 2.210 331 W HA 0.385 5.049 4.660 0.006 0.000 0.330 331 W C -1.005 175.756 176.519 0.404 0.000 1.334 331 W CA 0.264 57.788 57.345 0.297 0.000 1.227 331 W CB 0.261 29.815 29.460 0.156 0.000 1.178 331 W HN 0.732 nan 8.180 nan 0.000 0.560 332 H N 4.199 122.893 119.070 -0.626 0.000 2.637 332 H HA 0.289 4.849 4.556 0.005 0.000 0.363 332 H C -0.187 174.426 175.328 -1.192 0.000 1.131 332 H CA -0.297 55.288 56.048 -0.772 0.000 1.183 332 H CB 1.966 31.715 29.762 -0.021 0.000 1.637 332 H HN 0.535 nan 8.280 nan 0.000 0.531 333 S N 3.680 118.758 115.700 -1.036 0.000 2.573 333 S HA 0.082 4.556 4.470 0.006 0.000 0.277 333 S C 0.604 175.181 174.600 -0.039 0.000 1.346 333 S CA -0.672 57.229 58.200 -0.499 0.000 1.034 333 S CB 1.031 64.014 63.200 -0.361 0.000 0.879 333 S HN 0.670 nan 8.310 nan 0.000 0.528 334 R N 1.641 122.081 120.500 -0.099 0.000 2.570 334 R HA 0.072 4.415 4.340 0.006 0.000 0.277 334 R C 0.804 177.143 176.300 0.066 0.000 1.039 334 R CA 0.387 56.439 56.100 -0.081 0.000 1.065 334 R CB 0.093 30.341 30.300 -0.086 0.000 0.964 334 R HN 0.994 nan 8.270 nan 0.000 0.428 335 W N 2.909 124.171 121.300 -0.063 0.000 3.336 335 W HA 0.127 4.791 4.660 0.006 0.000 0.221 335 W C -0.194 176.296 176.519 -0.049 0.000 1.086 335 W CA -0.302 57.014 57.345 -0.049 0.000 1.457 335 W CB 0.061 29.471 29.460 -0.082 0.000 0.756 335 W HN 0.442 nan 8.180 nan 0.000 0.783 336 Q N 1.572 120.913 119.800 -0.764 0.000 2.296 336 Q HA 0.397 4.741 4.340 0.006 0.000 0.262 336 Q C 1.171 177.008 176.000 -0.272 0.000 0.981 336 Q CA 1.389 56.813 55.803 -0.633 0.000 0.905 336 Q CB 0.672 28.771 28.738 -1.065 0.000 1.186 336 Q HN 0.449 nan 8.270 nan 0.000 0.399 337 G N 2.661 111.396 108.800 -0.110 0.000 2.143 337 G HA2 -0.154 3.809 3.960 0.006 0.000 0.249 337 G HA3 -0.154 3.809 3.960 0.006 0.000 0.249 337 G C 0.342 175.233 174.900 -0.016 0.000 0.981 337 G CA -0.019 45.047 45.100 -0.058 0.000 0.665 337 G HN 1.524 nan 8.290 nan 0.000 0.528 338 G N -1.711 107.100 108.800 0.018 0.000 2.570 338 G HA2 0.477 4.440 3.960 0.006 0.000 0.686 338 G HA3 0.477 4.440 3.960 0.006 0.000 0.686 338 G C 0.130 175.067 174.900 0.060 0.000 1.257 338 G CA 0.471 45.603 45.100 0.052 0.000 0.846 338 G HN 2.148 nan 8.290 nan 0.000 0.627 339 S N 0.207 115.963 115.700 0.093 0.000 2.645 339 S HA 0.729 5.202 4.470 0.006 0.000 0.266 339 S C -0.382 174.283 174.600 0.108 0.000 1.258 339 S CA -0.398 57.873 58.200 0.118 0.000 0.990 339 S CB 1.834 65.124 63.200 0.151 0.000 0.967 339 S HN 0.692 nan 8.310 nan 0.000 0.556 340 D N 1.780 122.269 120.400 0.148 0.000 2.198 340 D HA 0.504 5.147 4.640 0.006 0.000 0.247 340 D C -2.451 174.038 176.300 0.314 0.000 1.010 340 D CA -1.350 52.759 54.000 0.182 0.000 0.880 340 D CB 1.488 42.371 40.800 0.138 0.000 1.209 340 D HN 0.392 nan 8.370 nan 0.000 0.451 341 P HA 0.189 nan 4.420 nan 0.000 0.275 341 P C 0.132 177.509 177.300 0.130 0.000 1.228 341 P CA -0.394 62.795 63.100 0.147 0.000 0.786 341 P CB 1.070 32.813 31.700 0.072 0.000 0.927 342 L N 3.640 124.781 121.223 -0.137 0.000 2.482 342 L HA 0.194 4.537 4.340 0.006 0.000 0.273 342 L C -1.390 175.398 176.870 -0.137 0.000 1.228 342 L CA -1.474 53.145 54.840 -0.368 0.000 0.827 342 L CB -0.491 41.322 42.059 -0.410 0.000 1.099 342 L HN 0.341 nan 8.230 nan 0.000 0.494 343 P HA 0.167 nan 4.420 nan 0.000 0.276 343 P C -1.582 175.708 177.300 -0.017 0.000 1.244 343 P CA -0.266 62.728 63.100 -0.176 0.000 0.801 343 P CB 0.622 32.257 31.700 -0.107 0.000 1.006 344 Y N -0.169 120.132 120.300 0.002 0.000 2.387 344 Y HA 0.417 4.971 4.550 0.006 0.000 0.336 344 Y C 0.999 176.863 175.900 -0.060 0.000 1.067 344 Y CA -1.140 56.977 58.100 0.029 0.000 1.114 344 Y CB 1.332 39.878 38.460 0.143 0.000 1.208 344 Y HN 0.459 nan 8.280 nan 0.000 0.458 345 E N 2.017 122.272 120.200 0.091 0.000 2.369 345 E HA 0.836 5.189 4.350 0.006 0.000 0.270 345 E C -1.739 174.807 176.600 -0.090 0.000 0.909 345 E CA -0.928 55.435 56.400 -0.061 0.000 0.775 345 E CB 2.664 32.289 29.700 -0.126 0.000 1.270 345 E HN 0.537 nan 8.360 nan 0.000 0.445 346 I N 2.282 122.760 120.570 -0.154 0.000 2.512 346 I HA 0.359 4.532 4.170 0.006 0.000 0.287 346 I C -0.742 175.337 176.117 -0.063 0.000 1.069 346 I CA -0.851 60.378 61.300 -0.117 0.000 1.056 346 I CB 1.729 39.561 38.000 -0.280 0.000 1.229 346 I HN 0.489 nan 8.210 nan 0.000 0.429 347 I N 6.766 127.337 120.570 0.002 0.000 2.359 347 I HA 0.452 4.625 4.170 0.006 0.000 0.294 347 I C -0.431 175.764 176.117 0.130 0.000 0.987 347 I CA -0.494 60.847 61.300 0.068 0.000 1.225 347 I CB 1.554 39.604 38.000 0.083 0.000 1.366 347 I HN 0.360 nan 8.210 nan 0.000 0.466 348 I N 5.186 125.838 120.570 0.137 0.000 2.406 348 I HA 0.283 4.456 4.170 0.006 0.000 0.290 348 I C -0.207 175.934 176.117 0.040 0.000 0.999 348 I CA -0.472 60.861 61.300 0.055 0.000 1.124 348 I CB 1.676 39.623 38.000 -0.088 0.000 1.289 348 I HN 0.521 nan 8.210 nan 0.000 0.441 352 H N 0.248 119.262 119.070 -0.093 0.000 3.012 352 H HA 0.301 4.863 4.556 0.011 0.000 0.367 352 H C -0.650 174.620 175.328 -0.097 0.000 1.211 352 H CA -0.453 55.566 56.048 -0.049 0.000 1.139 352 H CB 2.572 32.353 29.762 0.030 0.000 1.838 352 H HN -0.062 nan 8.280 nan 0.000 0.550 353 R N 1.731 122.264 120.500 0.055 0.000 2.297 353 R HA 0.509 4.852 4.340 0.006 0.000 0.308 353 R C -1.299 175.015 176.300 0.024 0.000 1.029 353 R CA -0.517 55.583 56.100 -0.000 0.000 0.929 353 R CB 0.567 30.862 30.300 -0.008 0.000 1.046 353 R HN 0.277 nan 8.270 nan 0.000 0.461 354 V N 4.779 124.693 119.914 -0.000 0.000 2.638 354 V HA 0.234 4.357 4.120 0.006 0.000 0.306 354 V C -0.512 175.583 176.094 0.000 0.000 1.052 354 V CA -0.933 61.372 62.300 0.008 0.000 0.885 354 V CB 1.854 33.685 31.823 0.013 0.000 0.999 354 V HN 0.705 nan 8.190 nan 0.000 0.424 355 K N 5.121 125.524 120.400 0.006 0.000 2.292 355 K HA 0.465 4.788 4.320 0.006 0.000 0.290 355 K C -0.612 175.993 176.600 0.008 0.000 1.083 355 K CA -0.297 55.995 56.287 0.008 0.000 0.918 355 K CB 0.221 32.728 32.500 0.011 0.000 1.089 355 K HN 0.608 nan 8.250 nan 0.000 0.473 356 I N 4.165 124.738 120.570 0.006 0.000 2.416 356 I HA 0.065 4.239 4.170 0.006 0.000 0.288 356 I C 0.912 177.031 176.117 0.004 0.000 1.051 356 I CA -0.096 61.202 61.300 -0.003 0.000 1.375 356 I CB 1.687 39.678 38.000 -0.015 0.000 1.407 356 I HN 0.752 nan 8.210 nan 0.000 0.516 357 A N 5.028 127.842 122.820 -0.010 0.000 1.984 357 A HA 0.288 4.612 4.320 0.006 0.000 0.203 357 A C 0.585 178.136 177.584 -0.055 0.000 1.292 357 A CA 0.578 52.615 52.037 -0.000 0.000 0.782 357 A CB 0.310 19.315 19.000 0.008 0.000 0.924 357 A HN 0.702 nan 8.150 nan 0.000 0.475 358 Q N -1.362 118.360 119.800 -0.130 0.000 2.418 358 Q HA 0.713 5.057 4.340 0.006 0.000 0.282 358 Q C -1.471 174.386 176.000 -0.238 0.000 1.044 358 Q CA -0.089 55.560 55.803 -0.256 0.000 0.813 358 Q CB 2.587 31.076 28.738 -0.415 0.000 1.428 358 Q HN 0.389 nan 8.270 nan 0.000 0.402 359 I N 0.908 121.282 120.570 -0.327 0.000 2.509 359 I HA 0.433 4.607 4.170 0.006 0.000 0.293 359 I C -0.497 175.475 176.117 -0.241 0.000 1.020 359 I CA -0.688 60.412 61.300 -0.333 0.000 1.088 359 I CB 1.994 39.566 38.000 -0.714 0.000 1.267 359 I HN 0.480 nan 8.210 nan 0.000 0.430 360 E N 6.096 126.220 120.200 -0.127 0.000 2.212 360 E HA 0.644 4.997 4.350 0.006 0.000 0.268 360 E C -1.347 175.297 176.600 0.073 0.000 0.902 360 E CA -0.804 55.532 56.400 -0.106 0.000 0.779 360 E CB 2.922 32.553 29.700 -0.116 0.000 1.172 360 E HN 0.380 nan 8.360 nan 0.000 0.409 361 L N 2.927 124.217 121.223 0.112 0.000 2.341 361 L HA 0.408 4.751 4.340 0.006 0.000 0.278 361 L C -0.964 175.979 176.870 0.122 0.000 1.005 361 L CA -1.047 53.947 54.840 0.257 0.000 0.818 361 L CB 1.369 43.757 42.059 0.548 0.000 1.259 361 L HN 0.294 nan 8.230 nan 0.000 0.418 362 L N 6.362 127.678 121.223 0.154 0.000 2.264 362 L HA 0.550 4.893 4.340 0.006 0.000 0.287 362 L C -2.383 174.584 176.870 0.161 0.000 1.039 362 L CA -1.642 53.257 54.840 0.098 0.000 0.829 362 L CB 0.833 42.947 42.059 0.093 0.000 1.211 362 L HN 0.243 nan 8.230 nan 0.000 0.427 363 P HA 0.179 nan 4.420 nan 0.000 0.272 363 P C 0.238 177.611 177.300 0.122 0.000 1.240 363 P CA -0.330 62.891 63.100 0.202 0.000 0.791 363 P CB 0.619 32.348 31.700 0.049 0.000 0.978 364 R N 1.549 122.094 120.500 0.074 0.000 2.083 364 R HA -0.102 4.241 4.340 0.006 0.000 0.237 364 R C 1.249 177.535 176.300 -0.025 0.000 1.137 364 R CA 1.932 57.987 56.100 -0.074 0.000 0.951 364 R CB -1.155 28.955 30.300 -0.317 0.000 0.851 364 R HN 0.779 nan 8.270 nan 0.000 0.434 365 G N -0.022 108.776 108.800 -0.003 0.000 2.564 365 G HA2 -0.404 3.560 3.960 0.006 0.000 0.273 365 G HA3 -0.404 3.560 3.960 0.006 0.000 0.273 365 G C -0.357 174.536 174.900 -0.011 0.000 1.242 365 G CA 0.452 45.551 45.100 -0.001 0.000 0.951 365 G HN 0.582 nan 8.290 nan 0.000 0.564 366 R N -0.949 119.550 120.500 -0.003 0.000 3.641 366 R HA -0.143 4.200 4.340 0.006 0.000 0.286 366 R C 1.654 177.949 176.300 -0.007 0.000 1.153 366 R CA 1.708 57.808 56.100 -0.000 0.000 0.775 366 R CB -2.005 28.300 30.300 0.010 0.000 1.215 366 R HN 2.779 nan 8.270 nan 0.000 0.474 367 G N -0.609 108.186 108.800 -0.009 0.000 2.184 367 G HA2 -0.405 3.558 3.960 0.006 0.000 0.264 367 G HA3 -0.405 3.558 3.960 0.006 0.000 0.264 367 G C 0.243 175.132 174.900 -0.020 0.000 0.975 367 G CA 0.478 45.571 45.100 -0.011 0.000 0.642 367 G HN 0.913 nan 8.290 nan 0.000 0.536 368 S N -0.460 115.222 115.700 -0.030 0.000 2.576 368 S HA 0.369 4.843 4.470 0.006 0.000 0.272 368 S C 0.268 174.845 174.600 -0.040 0.000 1.352 368 S CA 0.209 58.379 58.200 -0.050 0.000 1.021 368 S CB 1.358 64.504 63.200 -0.089 0.000 0.887 368 S HN 0.809 nan 8.310 nan 0.000 0.542 369 N N 1.461 120.132 118.700 -0.049 0.000 2.402 369 N HA 0.207 4.951 4.740 0.006 0.000 0.252 369 N C -0.930 174.550 175.510 -0.049 0.000 1.118 369 N CA -0.090 52.937 53.050 -0.039 0.000 0.945 369 N CB -0.197 38.263 38.487 -0.045 0.000 1.147 369 N HN 0.719 nan 8.380 nan 0.000 0.495 370 N N 3.996 122.680 118.700 -0.027 0.000 2.700 370 N HA 0.272 5.016 4.740 0.006 0.000 0.242 370 N C -2.712 172.806 175.510 0.013 0.000 1.541 370 N CA -1.284 51.740 53.050 -0.043 0.000 0.764 370 N CB 1.060 39.528 38.487 -0.031 0.000 1.319 370 N HN 0.379 nan 8.380 nan 0.000 0.518 371 P HA 0.228 nan 4.420 nan 0.000 0.236 371 P C -0.047 177.253 177.300 -0.000 0.000 1.709 371 P CA -0.149 62.966 63.100 0.024 0.000 0.942 371 P CB -0.437 31.268 31.700 0.009 0.000 1.615 372 I N 0.539 121.062 120.570 -0.078 0.000 2.752 372 I HA -0.065 4.108 4.170 0.006 0.000 0.289 372 I C 1.603 177.743 176.117 0.039 0.000 1.197 372 I CA 0.569 61.761 61.300 -0.181 0.000 1.432 372 I CB 0.383 37.951 38.000 -0.720 0.000 1.359 372 I HN -0.018 nan 8.210 nan 0.000 0.571 373 K N 4.240 124.662 120.400 0.037 0.000 2.329 373 K HA 0.296 4.620 4.320 0.006 0.000 0.198 373 K C -0.378 176.301 176.600 0.132 0.000 1.085 373 K CA 0.480 56.833 56.287 0.110 0.000 0.961 373 K CB 0.783 33.316 32.500 0.055 0.000 0.971 373 K HN 0.381 nan 8.250 nan 0.000 0.502 374 V N 2.430 122.376 119.914 0.054 0.000 2.686 374 V HA 0.288 4.411 4.120 0.006 0.000 0.306 374 V C -0.743 175.330 176.094 -0.035 0.000 1.065 374 V CA -1.019 61.301 62.300 0.034 0.000 0.894 374 V CB 1.951 33.768 31.823 -0.011 0.000 1.004 374 V HN 0.032 nan 8.190 nan 0.000 0.424 375 V N 2.870 122.755 119.914 -0.048 0.000 2.960 375 V HA 0.824 4.947 4.120 0.006 0.000 0.315 375 V C -0.610 175.311 176.094 -0.288 0.000 1.087 375 V CA -0.931 61.239 62.300 -0.217 0.000 0.982 375 V CB 2.271 33.923 31.823 -0.285 0.000 1.039 375 V HN 0.865 nan 8.190 nan 0.000 0.437 376 R N 1.595 121.832 120.500 -0.439 0.000 2.837 376 R HA 0.786 5.129 4.340 0.006 0.000 0.271 376 R C -1.863 174.076 176.300 -0.601 0.000 0.993 376 R CA -0.430 55.465 56.100 -0.343 0.000 0.931 376 R CB 2.449 32.641 30.300 -0.180 0.000 1.206 376 R HN 0.699 nan 8.270 nan 0.000 0.474 377 F N 0.326 120.334 119.950 0.097 0.000 2.551 377 F HA 0.440 4.970 4.527 0.005 0.000 0.316 377 F C 0.114 175.975 175.800 0.102 0.000 1.089 377 F CA -0.732 57.321 58.000 0.088 0.000 0.915 377 F CB 2.159 41.230 39.000 0.119 0.000 1.186 377 F HN 0.289 nan 8.300 nan 0.000 0.456 378 E N 1.009 121.388 120.200 0.298 0.000 2.336 378 E HA 0.872 5.226 4.350 0.006 0.000 0.267 378 E C -1.266 175.633 176.600 0.498 0.000 0.906 378 E CA -1.378 55.222 56.400 0.334 0.000 0.781 378 E CB 2.688 32.525 29.700 0.227 0.000 1.261 378 E HN 0.645 nan 8.360 nan 0.000 0.436 379 A N 0.954 124.071 122.820 0.495 0.000 2.498 379 A HA 0.743 5.066 4.320 0.006 0.000 0.298 379 A C -1.177 176.406 177.584 -0.001 0.000 1.075 379 A CA -0.614 51.602 52.037 0.298 0.000 0.714 379 A CB 2.165 21.253 19.000 0.147 0.000 1.299 379 A HN 0.332 nan 8.150 nan 0.000 0.407 380 S N -0.325 115.174 115.700 -0.335 0.000 2.546 380 S HA 0.402 4.876 4.470 0.006 0.000 0.272 380 S C 0.016 174.462 174.600 -0.256 0.000 1.140 380 S CA -0.428 57.410 58.200 -0.604 0.000 0.920 380 S CB 1.323 63.536 63.200 -1.644 0.000 1.083 380 S HN 0.624 nan 8.310 nan 0.000 0.476 381 E N 2.226 122.314 120.200 -0.188 0.000 2.076 381 E HA -0.077 4.276 4.350 0.006 0.000 0.190 381 E C 0.654 177.244 176.600 -0.017 0.000 0.979 381 E CA 1.430 57.783 56.400 -0.077 0.000 0.807 381 E CB 0.049 29.706 29.700 -0.071 0.000 0.761 381 E HN 0.865 nan 8.360 nan 0.000 0.454 382 D N -1.849 118.478 120.400 -0.121 0.000 2.417 382 D HA 0.115 4.758 4.640 0.006 0.000 0.207 382 D C 1.340 177.488 176.300 -0.255 0.000 1.075 382 D CA 0.814 54.756 54.000 -0.096 0.000 0.851 382 D CB 0.485 41.216 40.800 -0.115 0.000 0.976 382 D HN 0.181 nan 8.370 nan 0.000 0.505 383 G N -0.779 107.638 108.800 -0.638 0.000 2.195 383 G HA2 -0.306 3.657 3.960 0.006 0.000 0.246 383 G HA3 -0.306 3.657 3.960 0.006 0.000 0.246 383 G C 1.123 175.680 174.900 -0.573 0.000 0.984 383 G CA 0.729 45.159 45.100 -1.116 0.000 0.633 383 G HN 0.403 nan 8.290 nan 0.000 0.525 384 T N 0.074 114.368 114.554 -0.433 0.000 3.058 384 T HA 0.203 4.557 4.350 0.006 0.000 0.247 384 T C 0.671 175.282 174.700 -0.149 0.000 0.987 384 T CA 0.281 62.281 62.100 -0.166 0.000 1.062 384 T CB 0.173 68.980 68.868 -0.102 0.000 1.048 384 T HN 0.285 nan 8.240 nan 0.000 0.468 385 N N 1.244 119.771 118.700 -0.288 0.000 2.426 385 N HA 0.261 5.005 4.740 0.006 0.000 0.257 385 N C -1.583 173.738 175.510 -0.315 0.000 1.002 385 N CA -0.116 52.829 53.050 -0.174 0.000 0.942 385 N CB 0.952 39.370 38.487 -0.114 0.000 1.112 385 N HN 0.324 nan 8.380 nan 0.000 0.499 386 W N 1.135 122.422 121.300 -0.022 0.000 2.606 386 W HA 0.303 4.965 4.660 0.004 0.000 0.332 386 W C 0.443 176.966 176.519 0.006 0.000 1.052 386 W CA -0.762 56.578 57.345 -0.007 0.000 1.223 386 W CB 1.170 30.622 29.460 -0.015 0.000 1.383 386 W HN 0.379 nan 8.180 nan 0.000 0.524 387 E N 0.665 121.022 120.200 0.262 0.000 2.238 387 E HA 0.544 4.897 4.350 0.006 0.000 0.267 387 E C -0.810 175.909 176.600 0.198 0.000 0.887 387 E CA -1.078 55.426 56.400 0.174 0.000 0.769 387 E CB 1.946 31.708 29.700 0.104 0.000 1.187 387 E HN 0.124 nan 8.360 nan 0.000 0.416 388 S N 2.269 118.053 115.700 0.140 0.000 2.531 388 S HA 0.177 4.650 4.470 0.006 0.000 0.279 388 S C 0.742 175.426 174.600 0.140 0.000 1.305 388 S CA -0.638 57.639 58.200 0.128 0.000 1.058 388 S CB 0.015 63.257 63.200 0.070 0.000 0.899 388 S HN 0.626 nan 8.310 nan 0.000 0.493 389 I N 2.144 122.831 120.570 0.196 0.000 4.009 389 I HA 0.651 4.825 4.170 0.006 0.000 0.331 389 I C 0.557 176.845 176.117 0.285 0.000 1.462 389 I CA -0.364 61.066 61.300 0.218 0.000 1.117 389 I CB -0.125 38.007 38.000 0.220 0.000 1.091 389 I HN 0.747 nan 8.210 nan 0.000 0.410 390 G N 1.530 110.451 108.800 0.202 0.000 2.317 390 G HA2 0.074 4.037 3.960 0.006 0.000 0.445 390 G HA3 0.074 4.037 3.960 0.006 0.000 0.445 390 G C -1.952 172.828 174.900 -0.199 0.000 1.486 390 G CA -0.770 44.303 45.100 -0.044 0.000 0.991 390 G HN 0.398 nan 8.290 nan 0.000 0.660 391 Q N -0.390 119.052 119.800 -0.597 0.000 2.337 391 Q HA 0.840 5.184 4.340 0.006 0.000 0.266 391 Q C -1.346 174.203 176.000 -0.751 0.000 1.023 391 Q CA -0.826 54.710 55.803 -0.445 0.000 0.829 391 Q CB 1.402 29.998 28.738 -0.236 0.000 1.306 391 Q HN 0.489 nan 8.270 nan 0.000 0.449 392 F N -0.012 119.890 119.950 -0.080 0.000 2.643 392 F HA 0.632 5.163 4.527 0.006 0.000 0.314 392 F C 0.570 176.393 175.800 0.038 0.000 1.096 392 F CA -0.831 57.157 58.000 -0.020 0.000 0.953 392 F CB 1.611 40.486 39.000 -0.208 0.000 1.345 392 F HN 0.623 nan 8.300 nan 0.000 0.468 393 G N 0.061 109.085 108.800 0.373 0.000 2.507 393 G HA2 0.480 4.443 3.960 0.006 0.000 0.271 393 G HA3 0.480 4.443 3.960 0.006 0.000 0.271 393 G C -2.027 173.145 174.900 0.454 0.000 1.189 393 G CA -0.184 45.108 45.100 0.320 0.000 0.859 393 G HN 0.474 nan 8.290 nan 0.000 0.542 394 F N -0.129 119.945 119.950 0.207 0.000 2.565 394 F HA 0.675 5.205 4.527 0.005 0.000 0.313 394 F C -0.116 175.764 175.800 0.134 0.000 1.091 394 F CA -0.607 57.520 58.000 0.213 0.000 0.915 394 F CB 2.758 41.861 39.000 0.170 0.000 1.208 394 F HN 0.611 nan 8.300 nan 0.000 0.453 395 T N 3.417 117.888 114.554 -0.138 0.000 2.909 395 T HA 0.234 4.587 4.350 0.006 0.000 0.299 395 T C -0.707 173.884 174.700 -0.181 0.000 1.073 395 T CA -0.651 61.442 62.100 -0.012 0.000 0.999 395 T CB 1.222 70.084 68.868 -0.010 0.000 1.098 395 T HN 0.616 nan 8.240 nan 0.000 0.477 396 N N 3.195 121.929 118.700 0.056 0.000 2.906 396 N HA 0.107 4.851 4.740 0.006 0.000 0.282 396 N C 0.525 176.026 175.510 -0.016 0.000 1.293 396 N CA -0.241 52.854 53.050 0.074 0.000 1.059 396 N CB -0.196 38.375 38.487 0.141 0.000 1.388 396 N HN 0.687 nan 8.380 nan 0.000 0.533 397 Q N -1.387 118.359 119.800 -0.089 0.000 2.407 397 Q HA 0.173 4.516 4.340 0.006 0.000 0.214 397 Q C -0.192 175.773 176.000 -0.058 0.000 1.043 397 Q CA -0.346 55.416 55.803 -0.069 0.000 0.983 397 Q CB 0.822 29.506 28.738 -0.089 0.000 1.211 397 Q HN 0.094 nan 8.270 nan 0.000 0.564 398 D N -0.022 120.355 120.400 -0.039 0.000 2.183 398 D HA 0.077 4.721 4.640 0.006 0.000 0.205 398 D C 0.321 176.602 176.300 -0.032 0.000 0.962 398 D CA 0.807 54.793 54.000 -0.024 0.000 0.849 398 D CB 0.005 40.798 40.800 -0.012 0.000 0.978 398 D HN 0.637 nan 8.370 nan 0.000 0.488 399 A N 0.898 123.688 122.820 -0.049 0.000 2.332 399 A HA 0.534 4.857 4.320 0.006 0.000 0.258 399 A C 0.344 177.876 177.584 -0.087 0.000 1.087 399 A CA -0.148 51.855 52.037 -0.057 0.000 0.802 399 A CB 0.424 19.390 19.000 -0.057 0.000 1.042 399 A HN 0.143 nan 8.150 nan 0.000 0.489 400 A N 0.831 123.600 122.820 -0.084 0.000 2.498 400 A HA 0.466 4.789 4.320 0.006 0.000 0.239 400 A C 0.018 177.484 177.584 -0.198 0.000 1.068 400 A CA 0.014 51.981 52.037 -0.117 0.000 0.766 400 A CB -0.342 18.601 19.000 -0.096 0.000 1.003 400 A HN 0.774 nan 8.150 nan 0.000 0.497 401 L N 2.292 123.341 121.223 -0.291 0.000 2.292 401 L HA 0.330 4.674 4.340 0.006 0.000 0.284 401 L C 0.228 176.673 176.870 -0.707 0.000 1.065 401 L CA -0.048 54.494 54.840 -0.497 0.000 0.806 401 L CB 1.093 42.800 42.059 -0.587 0.000 1.175 401 L HN 0.656 nan 8.230 nan 0.000 0.431 402 K N 3.697 123.707 120.400 -0.650 0.000 2.307 402 K HA 0.475 4.799 4.320 0.006 0.000 0.263 402 K C -1.594 174.624 176.600 -0.636 0.000 0.973 402 K CA -0.604 55.338 56.287 -0.575 0.000 0.846 402 K CB 1.426 33.726 32.500 -0.333 0.000 1.100 402 K HN 0.241 nan 8.250 nan 0.000 0.438 403 Y N 1.711 121.745 120.300 -0.443 0.000 2.328 403 Y HA 0.212 4.765 4.550 0.005 0.000 0.333 403 Y C -0.578 175.005 175.900 -0.528 0.000 0.958 403 Y CA -1.074 56.653 58.100 -0.622 0.000 1.167 403 Y CB 0.761 38.574 38.460 -1.078 0.000 1.151 403 Y HN 0.457 nan 8.280 nan 0.000 0.470 404 Y N 3.344 123.690 120.300 0.077 0.000 2.632 404 Y HA 0.292 4.846 4.550 0.007 0.000 0.336 404 Y C 0.713 176.792 175.900 0.298 0.000 1.237 404 Y CA -0.911 57.280 58.100 0.152 0.000 1.595 404 Y CB -0.126 38.431 38.460 0.161 0.000 1.508 404 Y HN 0.424 nan 8.280 nan 0.000 0.480 405 V N 0.018 120.092 119.914 0.266 0.000 3.185 405 V HA 0.167 4.290 4.120 0.006 0.000 0.305 405 V C 0.470 176.722 176.094 0.263 0.000 1.090 405 V CA -1.594 60.922 62.300 0.360 0.000 1.107 405 V CB 0.910 32.830 31.823 0.163 0.000 1.061 405 V HN 0.610 nan 8.190 nan 0.000 0.480 406 K N 2.236 122.777 120.400 0.236 0.000 2.491 406 K HA 0.037 4.361 4.320 0.006 0.000 0.279 406 K C 0.505 177.176 176.600 0.119 0.000 1.026 406 K CA 0.444 56.823 56.287 0.153 0.000 1.070 406 K CB 0.301 32.877 32.500 0.127 0.000 0.887 406 K HN 1.015 nan 8.250 nan 0.000 0.481 407 S N 2.839 118.598 115.700 0.097 0.000 2.575 407 S HA 0.028 4.502 4.470 0.006 0.000 0.295 407 S C -0.833 173.803 174.600 0.059 0.000 1.267 407 S CA 0.124 58.367 58.200 0.071 0.000 1.074 407 S CB -0.146 63.091 63.200 0.062 0.000 0.829 407 S HN 0.668 nan 8.310 nan 0.000 0.497 408 S N 3.357 119.085 115.700 0.047 0.000 2.547 408 S HA 0.618 5.091 4.470 0.006 0.000 0.270 408 S C -1.049 173.563 174.600 0.021 0.000 1.150 408 S CA -1.004 57.219 58.200 0.038 0.000 0.850 408 S CB 1.679 64.912 63.200 0.054 0.000 1.118 408 S HN 0.555 nan 8.310 nan 0.000 0.461 409 T N 1.424 115.984 114.554 0.010 0.000 2.807 409 T HA 0.896 5.249 4.350 0.006 0.000 0.279 409 T C -0.436 174.253 174.700 -0.018 0.000 0.993 409 T CA -0.343 61.755 62.100 -0.003 0.000 0.970 409 T CB 1.287 70.153 68.868 -0.003 0.000 0.950 409 T HN 1.359 nan 8.240 nan 0.000 0.441 410 A N 2.283 125.084 122.820 -0.030 0.000 2.605 410 A HA 0.686 5.009 4.320 0.006 0.000 0.294 410 A C 0.497 178.030 177.584 -0.086 0.000 1.062 410 A CA -0.787 51.220 52.037 -0.051 0.000 0.682 410 A CB 1.424 20.401 19.000 -0.038 0.000 1.278 410 A HN 0.774 nan 8.150 nan 0.000 0.410 411 R N -0.559 119.867 120.500 -0.122 0.000 2.206 411 R HA 0.236 4.580 4.340 0.006 0.000 0.198 411 R C -0.821 175.199 176.300 -0.467 0.000 0.986 411 R CA 0.825 56.743 56.100 -0.304 0.000 1.029 411 R CB 0.100 30.156 30.300 -0.406 0.000 0.966 411 R HN 0.683 nan 8.270 nan 0.000 0.487 412 Y N 1.005 121.202 120.300 -0.172 0.000 2.429 412 Y HA 0.429 4.981 4.550 0.004 0.000 0.342 412 Y C 0.058 175.966 175.900 0.013 0.000 1.004 412 Y CA -1.277 56.763 58.100 -0.100 0.000 1.075 412 Y CB 1.655 40.050 38.460 -0.108 0.000 1.214 412 Y HN -0.028 nan 8.280 nan 0.000 0.455 413 I N -0.287 120.432 120.570 0.249 0.000 2.785 413 I HA 0.733 4.906 4.170 0.006 0.000 0.302 413 I C -1.274 175.039 176.117 0.326 0.000 1.069 413 I CA -1.229 60.246 61.300 0.291 0.000 1.045 413 I CB 2.623 40.657 38.000 0.055 0.000 1.236 413 I HN 0.510 nan 8.210 nan 0.000 0.429 414 K N 4.359 124.925 120.400 0.278 0.000 2.507 414 K HA 0.486 4.809 4.320 0.006 0.000 0.252 414 K C -1.888 174.766 176.600 0.091 0.000 0.943 414 K CA -0.730 55.576 56.287 0.033 0.000 0.808 414 K CB 2.414 34.693 32.500 -0.369 0.000 1.142 414 K HN 0.738 nan 8.250 nan 0.000 0.426 415 L N 4.959 126.200 121.223 0.029 0.000 2.305 415 L HA 0.427 4.770 4.340 0.006 0.000 0.281 415 L C -1.421 175.332 176.870 -0.195 0.000 1.085 415 L CA -0.076 54.716 54.840 -0.079 0.000 0.813 415 L CB 1.471 43.502 42.059 -0.046 0.000 1.157 415 L HN 0.360 nan 8.230 nan 0.000 0.436 416 V N 6.803 126.553 119.914 -0.274 0.000 2.588 416 V HA 0.439 4.563 4.120 0.006 0.000 0.304 416 V C -0.041 175.930 176.094 -0.205 0.000 1.042 416 V CA -0.442 61.734 62.300 -0.206 0.000 0.877 416 V CB 1.743 33.452 31.823 -0.190 0.000 0.996 416 V HN 0.618 nan 8.190 nan 0.000 0.425 417 I N 7.484 127.981 120.570 -0.121 0.000 2.347 417 I HA 0.326 4.499 4.170 0.006 0.000 0.283 417 I C -2.211 173.805 176.117 -0.167 0.000 1.058 417 I CA -1.753 59.472 61.300 -0.124 0.000 1.202 417 I CB 1.746 39.733 38.000 -0.022 0.000 1.386 417 I HN 0.411 nan 8.210 nan 0.000 0.475 418 P HA 0.112 nan 4.420 nan 0.000 0.274 418 P C -0.628 176.578 177.300 -0.158 0.000 1.237 418 P CA -0.228 62.786 63.100 -0.144 0.000 0.793 418 P CB 1.261 32.891 31.700 -0.116 0.000 0.977 419 D N -0.317 119.999 120.400 -0.140 0.000 2.383 419 D HA 0.335 4.979 4.640 0.006 0.000 0.248 419 D C 1.400 177.647 176.300 -0.089 0.000 1.170 419 D CA 0.884 54.810 54.000 -0.124 0.000 0.977 419 D CB 0.068 40.805 40.800 -0.105 0.000 1.120 419 D HN 0.660 nan 8.370 nan 0.000 0.481 420 G N 0.010 108.766 108.800 -0.073 0.000 2.162 420 G HA2 -0.218 3.745 3.960 0.006 0.000 0.260 420 G HA3 -0.218 3.745 3.960 0.006 0.000 0.260 420 G C 0.663 175.535 174.900 -0.048 0.000 0.976 420 G CA 0.767 45.835 45.100 -0.053 0.000 0.655 420 G HN 1.086 nan 8.290 nan 0.000 0.533 421 V N -3.894 115.988 119.914 -0.054 0.000 3.166 421 V HA 0.700 4.824 4.120 0.006 0.000 0.332 421 V C 1.573 177.646 176.094 -0.035 0.000 1.434 421 V CA 0.932 63.206 62.300 -0.042 0.000 1.121 421 V CB 0.028 31.824 31.823 -0.045 0.000 1.062 421 V HN 2.109 nan 8.190 nan 0.000 0.489 422 G N 1.050 109.827 108.800 -0.039 0.000 2.159 422 G HA2 -0.264 3.699 3.960 0.006 0.000 0.256 422 G HA3 -0.264 3.699 3.960 0.006 0.000 0.256 422 G C 0.093 174.971 174.900 -0.036 0.000 0.977 422 G CA 0.319 45.401 45.100 -0.030 0.000 0.652 422 G HN 0.608 nan 8.290 nan 0.000 0.531 423 N N 0.758 119.422 118.700 -0.060 0.000 2.371 423 N HA 0.502 5.245 4.740 0.006 0.000 0.243 423 N C 0.943 176.407 175.510 -0.077 0.000 1.287 423 N CA 0.966 53.970 53.050 -0.078 0.000 0.911 423 N CB 0.888 39.302 38.487 -0.123 0.000 1.142 423 N HN 0.569 nan 8.380 nan 0.000 0.451 424 G N -1.429 107.333 108.800 -0.063 0.000 3.217 424 G HA2 0.293 4.256 3.960 0.006 0.000 0.213 424 G HA3 0.293 4.256 3.960 0.006 0.000 0.213 424 G C 0.410 175.301 174.900 -0.015 0.000 1.294 424 G CA -0.239 44.839 45.100 -0.037 0.000 0.987 424 G HN 0.487 nan 8.290 nan 0.000 0.584 425 T N -2.167 112.425 114.554 0.063 0.000 3.122 425 T HA 0.271 4.624 4.350 0.006 0.000 0.250 425 T C 0.179 175.008 174.700 0.216 0.000 1.067 425 T CA -0.043 62.182 62.100 0.209 0.000 0.966 425 T CB 0.052 69.045 68.868 0.208 0.000 1.002 425 T HN 0.231 nan 8.240 nan 0.000 0.542 426 V N 1.934 121.906 119.914 0.096 0.000 2.347 426 V HA 0.806 4.929 4.120 0.006 0.000 0.280 426 V C 0.037 176.055 176.094 -0.127 0.000 1.021 426 V CA -0.799 61.510 62.300 0.015 0.000 0.847 426 V CB 0.387 32.216 31.823 0.010 0.000 0.990 426 V HN 0.657 nan 8.190 nan 0.000 0.444 427 A N 4.249 126.850 122.820 -0.365 0.000 2.488 427 A HA 0.975 5.298 4.320 0.006 0.000 0.298 427 A C -0.627 176.450 177.584 -0.846 0.000 1.044 427 A CA -0.155 51.634 52.037 -0.415 0.000 0.693 427 A CB 1.939 20.899 19.000 -0.067 0.000 1.272 427 A HN 1.567 nan 8.150 nan 0.000 0.402 428 A N 2.058 124.571 122.820 -0.512 0.000 2.465 428 A HA 0.742 5.066 4.320 0.006 0.000 0.292 428 A C -1.262 176.324 177.584 0.003 0.000 1.041 428 A CA -0.195 51.585 52.037 -0.428 0.000 0.718 428 A CB 0.684 19.277 19.000 -0.679 0.000 1.266 428 A HN 0.915 nan 8.150 nan 0.000 0.403 429 I N 2.497 123.249 120.570 0.303 0.000 2.534 429 I HA 0.357 4.530 4.170 0.006 0.000 0.288 429 I C 1.015 177.399 176.117 0.444 0.000 1.077 429 I CA -0.618 60.929 61.300 0.412 0.000 1.051 429 I CB 2.366 40.666 38.000 0.499 0.000 1.234 429 I HN 0.861 nan 8.210 nan 0.000 0.425 430 R N 2.447 123.162 120.500 0.358 0.000 2.090 430 R HA 0.079 4.422 4.340 0.006 0.000 0.228 430 R C 0.254 176.719 176.300 0.276 0.000 1.110 430 R CA 1.004 57.309 56.100 0.342 0.000 0.973 430 R CB 0.265 30.720 30.300 0.257 0.000 0.869 430 R HN 0.582 nan 8.270 nan 0.000 0.440 431 E N -0.141 120.207 120.200 0.246 0.000 2.352 431 E HA 0.307 4.660 4.350 0.006 0.000 0.280 431 E C -2.011 174.721 176.600 0.221 0.000 0.930 431 E CA -0.505 56.015 56.400 0.201 0.000 0.765 431 E CB 1.906 31.682 29.700 0.127 0.000 1.219 431 E HN -0.046 nan 8.360 nan 0.000 0.434 432 L N 3.526 124.891 121.223 0.237 0.000 2.322 432 L HA 0.606 4.950 4.340 0.006 0.000 0.281 432 L C -1.349 175.683 176.870 0.270 0.000 1.014 432 L CA -0.355 54.643 54.840 0.263 0.000 0.815 432 L CB 1.050 43.288 42.059 0.299 0.000 1.247 432 L HN 0.545 nan 8.230 nan 0.000 0.421 433 D N 3.387 123.902 120.400 0.192 0.000 2.490 433 D HA 0.516 5.159 4.640 0.006 0.000 0.232 433 D C -1.209 175.195 176.300 0.173 0.000 1.053 433 D CA -0.237 53.866 54.000 0.172 0.000 0.914 433 D CB 3.017 43.839 40.800 0.036 0.000 1.431 433 D HN 0.217 nan 8.370 nan 0.000 0.483 434 V N 1.652 121.711 119.914 0.242 0.000 2.588 434 V HA 0.410 4.533 4.120 0.006 0.000 0.304 434 V C -0.155 175.977 176.094 0.063 0.000 1.042 434 V CA -0.723 61.659 62.300 0.137 0.000 0.877 434 V CB 2.065 34.018 31.823 0.216 0.000 0.996 434 V HN 0.329 nan 8.190 nan 0.000 0.425 435 R N 2.656 123.147 120.500 -0.016 0.000 2.393 435 R HA 0.813 5.156 4.340 0.006 0.000 0.310 435 R C 0.291 176.581 176.300 -0.017 0.000 0.968 435 R CA -0.154 55.931 56.100 -0.026 0.000 0.867 435 R CB 1.891 32.151 30.300 -0.066 0.000 1.124 435 R HN 1.009 nan 8.270 nan 0.000 0.450 436 G N 0.335 109.135 108.800 -0.001 0.000 2.335 436 G HA2 0.192 4.155 3.960 0.006 0.000 0.291 436 G HA3 0.192 4.155 3.960 0.006 0.000 0.291 436 G C -1.378 173.525 174.900 0.005 0.000 1.261 436 G CA -0.610 44.492 45.100 0.004 0.000 0.871 436 G HN 0.498 nan 8.290 nan 0.000 0.491 437 T N -1.812 112.746 114.554 0.007 0.000 2.848 437 T HA 0.634 4.988 4.350 0.006 0.000 0.285 437 T C -0.287 174.416 174.700 0.004 0.000 0.995 437 T CA -0.576 61.525 62.100 0.002 0.000 0.970 437 T CB 1.640 70.509 68.868 0.003 0.000 0.976 437 T HN 0.905 nan 8.240 nan 0.000 0.441 438 V N 3.470 123.380 119.914 -0.006 0.000 2.585 438 V HA 0.174 4.298 4.120 0.006 0.000 0.296 438 V C 0.587 176.688 176.094 0.011 0.000 1.035 438 V CA -0.455 61.845 62.300 0.001 0.000 1.084 438 V CB 0.970 32.770 31.823 -0.039 0.000 0.953 438 V HN 0.832 nan 8.190 nan 0.000 0.483 439 V N 6.997 126.924 119.914 0.022 0.000 2.461 439 V HA 0.225 4.348 4.120 0.006 0.000 0.275 439 V C 0.649 176.758 176.094 0.025 0.000 1.047 439 V CA -0.592 61.719 62.300 0.018 0.000 0.955 439 V CB 0.648 32.478 31.823 0.013 0.000 0.988 439 V HN 1.031 nan 8.190 nan 0.000 0.471 440 N N 0.000 118.711 118.700 0.019 0.000 1.763 440 N HA 0.000 4.743 4.740 0.006 0.000 0.220 440 N CA 0.000 53.063 53.050 0.021 0.000 0.885 440 N CB 0.000 38.497 38.487 0.017 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667