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 1a6v_1_H DATA FIRST_RESID 301 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARYD DATA SEQUENCE YYGSSYFDYW GQGTTVTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.884 176.000 -0.193 0.000 1.003 301 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 301 Q CB 0.000 28.712 28.738 -0.042 0.000 1.108 302 V N 1.941 121.576 119.914 -0.465 0.000 2.834 302 V HA 0.482 4.602 4.120 0.000 0.000 0.301 302 V C 0.125 175.924 176.094 -0.492 0.000 1.066 302 V CA 0.072 62.029 62.300 -0.573 0.000 1.052 302 V CB 1.653 32.822 31.823 -1.091 0.000 1.021 302 V HN 0.494 nan 8.190 nan 0.000 0.480 303 Q N 3.398 123.065 119.800 -0.222 0.000 2.352 303 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 303 Q C -1.776 174.225 176.000 0.001 0.000 1.006 303 Q CA -0.600 55.146 55.803 -0.095 0.000 0.880 303 Q CB 2.840 31.549 28.738 -0.048 0.000 1.392 303 Q HN 0.566 nan 8.270 nan 0.000 0.401 304 L N 2.417 123.655 121.223 0.026 0.000 2.342 304 L HA 0.415 4.755 4.340 0.000 0.000 0.276 304 L C -0.599 176.296 176.870 0.043 0.000 0.997 304 L CA -0.395 54.469 54.840 0.040 0.000 0.838 304 L CB 1.728 43.810 42.059 0.040 0.000 1.224 304 L HN 0.441 nan 8.230 nan 0.000 0.416 305 Q N 3.617 123.431 119.800 0.023 0.000 2.314 305 Q HA 0.473 4.813 4.340 0.000 0.000 0.259 305 Q C -1.010 175.018 176.000 0.048 0.000 0.951 305 Q CA -0.355 55.468 55.803 0.034 0.000 0.909 305 Q CB 2.219 30.966 28.738 0.015 0.000 1.236 305 Q HN 0.474 nan 8.270 nan 0.000 0.444 306 Q N 2.710 122.555 119.800 0.075 0.000 2.356 306 Q HA 0.440 4.780 4.340 0.000 0.000 0.270 306 Q C -2.401 173.656 176.000 0.094 0.000 1.058 306 Q CA -2.268 53.599 55.803 0.106 0.000 0.802 306 Q CB 2.045 30.860 28.738 0.129 0.000 1.303 306 Q HN 0.405 nan 8.270 nan 0.000 0.444 307 P HA -0.002 nan 4.420 nan 0.000 0.269 307 P C 0.546 177.891 177.300 0.075 0.000 1.209 307 P CA 0.092 63.239 63.100 0.077 0.000 0.776 307 P CB 0.632 32.379 31.700 0.078 0.000 0.876 308 G N 1.162 109.997 108.800 0.059 0.000 2.421 308 G HA2 0.139 4.099 3.960 0.000 0.000 0.216 308 G HA3 0.139 4.099 3.960 0.000 0.000 0.216 308 G C 0.415 175.342 174.900 0.045 0.000 1.171 308 G CA 1.124 46.254 45.100 0.050 0.000 0.775 308 G HN 0.855 nan 8.290 nan 0.000 0.543 309 A N -1.943 120.905 122.820 0.046 0.000 2.568 309 A HA 0.758 5.078 4.320 0.000 0.000 0.291 309 A C -1.719 175.892 177.584 0.046 0.000 1.159 309 A CA -0.578 51.486 52.037 0.045 0.000 0.679 309 A CB 1.428 20.447 19.000 0.033 0.000 1.285 309 A HN 0.014 nan 8.150 nan 0.000 0.428 310 E N -0.028 120.199 120.200 0.046 0.000 2.347 310 E HA 0.374 4.724 4.350 0.000 0.000 0.285 310 E C -2.010 174.612 176.600 0.037 0.000 0.925 310 E CA -0.223 56.201 56.400 0.040 0.000 0.779 310 E CB 1.924 31.649 29.700 0.043 0.000 1.233 310 E HN 0.588 nan 8.360 nan 0.000 0.414 311 L N 3.196 124.435 121.223 0.027 0.000 2.401 311 L HA 0.502 4.842 4.340 0.000 0.000 0.263 311 L C -1.299 175.582 176.870 0.018 0.000 1.004 311 L CA -0.670 54.184 54.840 0.023 0.000 0.881 311 L CB 0.817 42.887 42.059 0.018 0.000 1.219 311 L HN 0.275 nan 8.230 nan 0.000 0.441 312 V N 1.817 121.743 119.914 0.020 0.000 2.962 312 V HA 0.524 4.644 4.120 0.000 0.000 0.313 312 V C -0.681 175.421 176.094 0.013 0.000 1.099 312 V CA -1.240 61.068 62.300 0.013 0.000 0.971 312 V CB 1.972 33.800 31.823 0.009 0.000 1.028 312 V HN 0.604 nan 8.190 nan 0.000 0.430 313 K N 1.856 122.261 120.400 0.009 0.000 2.258 313 K HA 0.543 4.863 4.320 0.000 0.000 0.264 313 K C -2.794 173.811 176.600 0.008 0.000 1.007 313 K CA -1.964 54.327 56.287 0.008 0.000 0.941 313 K CB -0.759 31.743 32.500 0.004 0.000 0.966 313 K HN 0.371 nan 8.250 nan 0.000 0.480 314 P HA 0.045 nan 4.420 nan 0.000 0.267 314 P C 0.317 177.619 177.300 0.004 0.000 1.201 314 P CA 0.800 63.905 63.100 0.009 0.000 0.775 314 P CB 0.291 31.997 31.700 0.010 0.000 0.854 315 G N 0.736 109.538 108.800 0.004 0.000 2.273 315 G HA2 -0.051 3.909 3.960 0.000 0.000 0.280 315 G HA3 -0.051 3.909 3.960 0.000 0.000 0.280 315 G C 0.183 175.079 174.900 -0.007 0.000 1.047 315 G CA 0.036 45.135 45.100 -0.002 0.000 0.869 315 G HN 0.828 nan 8.290 nan 0.000 0.502 316 A N 0.410 123.226 122.820 -0.006 0.000 2.323 316 A HA 0.819 5.139 4.320 0.000 0.000 0.305 316 A C 0.630 178.202 177.584 -0.021 0.000 1.275 316 A CA 0.604 52.633 52.037 -0.012 0.000 0.804 316 A CB 0.595 19.590 19.000 -0.008 0.000 1.152 316 A HN 1.939 nan 8.150 nan 0.000 0.487 317 S N 1.298 116.979 115.700 -0.031 0.000 2.558 317 S HA 0.374 4.844 4.470 0.000 0.000 0.287 317 S C 0.061 174.628 174.600 -0.055 0.000 1.321 317 S CA -0.061 58.110 58.200 -0.048 0.000 1.048 317 S CB 1.089 64.257 63.200 -0.053 0.000 0.844 317 S HN 1.766 nan 8.310 nan 0.000 0.512 318 V N 2.064 121.931 119.914 -0.079 0.000 2.932 318 V HA 0.582 4.702 4.120 0.000 0.000 0.307 318 V C -0.888 175.134 176.094 -0.120 0.000 1.147 318 V CA -0.946 61.304 62.300 -0.082 0.000 0.951 318 V CB 2.133 33.920 31.823 -0.059 0.000 1.031 318 V HN 1.126 nan 8.190 nan 0.000 0.426 319 K N 6.048 126.384 120.400 -0.106 0.000 2.183 319 K HA 0.662 4.982 4.320 0.000 0.000 0.274 319 K C -1.487 175.065 176.600 -0.079 0.000 1.009 319 K CA -0.590 55.622 56.287 -0.125 0.000 0.888 319 K CB 1.212 33.624 32.500 -0.145 0.000 1.078 319 K HN 0.714 nan 8.250 nan 0.000 0.459 320 L N 2.974 124.130 121.223 -0.112 0.000 2.334 320 L HA 0.389 4.729 4.340 0.000 0.000 0.276 320 L C -0.127 176.832 176.870 0.149 0.000 1.014 320 L CA -0.752 54.061 54.840 -0.045 0.000 0.815 320 L CB 2.002 43.927 42.059 -0.223 0.000 1.268 320 L HN 0.804 nan 8.230 nan 0.000 0.428 321 S N 1.158 117.023 115.700 0.276 0.000 2.600 321 S HA 0.643 5.113 4.470 0.000 0.000 0.300 321 S C -0.894 173.886 174.600 0.300 0.000 1.087 321 S CA -0.729 57.647 58.200 0.293 0.000 0.965 321 S CB 2.080 65.440 63.200 0.267 0.000 1.089 321 S HN 0.749 nan 8.310 nan 0.000 0.496 322 c N 3.085 121.778 118.600 0.156 0.000 2.679 322 c HA 0.648 5.218 4.570 0.000 0.000 0.354 322 c C -0.657 173.402 174.090 -0.052 0.000 1.067 322 c CA -0.538 55.837 56.329 0.076 0.000 1.317 322 c CB -0.206 42.305 42.510 0.001 0.000 1.843 322 c HN 1.138 nan 8.230 nan 0.000 0.459 323 K N 4.414 124.776 120.400 -0.064 0.000 2.172 323 K HA 0.757 5.077 4.320 0.000 0.000 0.276 323 K C -0.070 176.460 176.600 -0.117 0.000 1.013 323 K CA -0.026 56.176 56.287 -0.141 0.000 0.913 323 K CB 1.248 33.681 32.500 -0.110 0.000 1.055 323 K HN 0.889 nan 8.250 nan 0.000 0.461 324 A N 2.484 125.172 122.820 -0.219 0.000 2.325 324 A HA 0.685 5.005 4.320 0.000 0.000 0.333 324 A C -1.069 176.410 177.584 -0.175 0.000 1.155 324 A CA -0.521 51.462 52.037 -0.090 0.000 0.814 324 A CB 1.122 20.121 19.000 -0.001 0.000 1.206 324 A HN 0.841 nan 8.150 nan 0.000 0.482 325 S N -0.435 115.233 115.700 -0.054 0.000 2.567 325 S HA 0.663 5.133 4.470 0.000 0.000 0.270 325 S C 0.340 174.960 174.600 0.034 0.000 1.152 325 S CA 0.161 58.313 58.200 -0.080 0.000 0.835 325 S CB 0.907 64.068 63.200 -0.065 0.000 1.115 325 S HN 2.648 nan 8.310 nan 0.000 0.459 326 G N 0.130 108.930 108.800 -0.000 0.000 2.179 326 G HA2 -0.139 3.821 3.960 0.000 0.000 0.260 326 G HA3 -0.139 3.821 3.960 0.000 0.000 0.260 326 G C -0.246 174.740 174.900 0.144 0.000 0.977 326 G CA 1.212 46.340 45.100 0.046 0.000 0.641 326 G HN 2.179 nan 8.290 nan 0.000 0.533 327 Y N -2.110 118.175 120.300 -0.024 0.000 2.840 327 Y HA 0.733 5.283 4.550 -0.000 0.000 0.324 327 Y C -0.163 175.801 175.900 0.107 0.000 1.378 327 Y CA -0.769 57.348 58.100 0.030 0.000 1.077 327 Y CB 0.329 38.764 38.460 -0.041 0.000 1.361 327 Y HN 0.145 nan 8.280 nan 0.000 0.459 328 T N 3.572 118.176 114.554 0.083 0.000 2.875 328 T HA 0.150 4.500 4.350 0.000 0.000 0.307 328 T C 0.479 175.244 174.700 0.109 0.000 1.013 328 T CA -0.265 61.876 62.100 0.069 0.000 0.970 328 T CB -0.197 68.777 68.868 0.176 0.000 0.986 328 T HN 0.591 nan 8.240 nan 0.000 0.536 329 F N 4.310 124.072 119.950 -0.313 0.000 2.052 329 F HA -0.293 4.234 4.527 -0.000 0.000 0.297 329 F C 2.681 178.572 175.800 0.151 0.000 1.166 329 F CA 2.730 60.626 58.000 -0.173 0.000 1.218 329 F CB -1.200 37.700 39.000 -0.167 0.000 0.943 329 F HN 0.595 nan 8.300 nan 0.000 0.521 330 T N -2.007 112.526 114.554 -0.035 0.000 2.969 330 T HA -0.148 4.202 4.350 0.000 0.000 0.271 330 T C 1.775 176.530 174.700 0.093 0.000 1.127 330 T CA 1.285 63.331 62.100 -0.090 0.000 1.102 330 T CB -0.868 68.000 68.868 -0.000 0.000 0.855 330 T HN 0.299 nan 8.240 nan 0.000 0.536 331 S N -0.047 115.767 115.700 0.190 0.000 2.593 331 S HA 0.261 4.731 4.470 0.000 0.000 0.217 331 S C -0.355 174.300 174.600 0.091 0.000 0.966 331 S CA -0.256 58.034 58.200 0.151 0.000 0.914 331 S CB -0.216 63.018 63.200 0.058 0.000 0.776 331 S HN 0.655 nan 8.310 nan 0.000 0.523 332 Y N -1.266 119.211 120.300 0.296 0.000 2.576 332 Y HA 0.528 5.078 4.550 0.000 0.000 0.346 332 Y C -0.621 175.484 175.900 0.340 0.000 1.018 332 Y CA -1.827 56.432 58.100 0.266 0.000 1.050 332 Y CB 0.605 39.216 38.460 0.251 0.000 1.280 332 Y HN 0.045 nan 8.280 nan 0.000 0.474 333 W N 1.966 123.342 121.300 0.127 0.000 2.375 333 W HA 0.604 5.264 4.660 -0.000 0.000 0.336 333 W C -0.453 176.085 176.519 0.033 0.000 1.160 333 W CA -1.329 56.013 57.345 -0.006 0.000 1.266 333 W CB 1.018 30.445 29.460 -0.056 0.000 1.195 333 W HN 0.281 nan 8.180 nan 0.000 0.599 334 M N 2.311 121.936 119.600 0.041 0.000 2.190 334 M HA 0.302 4.782 4.480 0.000 0.000 0.312 334 M C -1.528 174.690 176.300 -0.137 0.000 0.990 334 M CA -0.208 55.075 55.300 -0.029 0.000 0.927 334 M CB 0.844 33.427 32.600 -0.028 0.000 1.571 334 M HN 0.396 nan 8.290 nan 0.000 0.427 335 H N 2.484 121.555 119.070 0.002 0.000 2.495 335 H HA 0.535 5.091 4.556 0.000 0.000 0.348 335 H C -1.759 173.456 175.328 -0.187 0.000 1.113 335 H CA -0.073 56.005 56.048 0.050 0.000 1.195 335 H CB 1.330 31.276 29.762 0.306 0.000 1.521 335 H HN 0.688 nan 8.280 nan 0.000 0.509 336 W N 2.987 124.271 121.300 -0.027 0.000 2.529 336 W HA 0.563 5.223 4.660 -0.000 0.000 0.321 336 W C -0.964 175.526 176.519 -0.048 0.000 1.047 336 W CA -0.483 56.838 57.345 -0.039 0.000 1.216 336 W CB 1.383 30.767 29.460 -0.127 0.000 1.357 336 W HN 0.235 nan 8.180 nan 0.000 0.489 337 V N 3.113 123.213 119.914 0.310 0.000 2.864 337 V HA 0.498 4.618 4.120 0.000 0.000 0.314 337 V C -0.445 175.854 176.094 0.342 0.000 1.073 337 V CA -1.591 60.880 62.300 0.286 0.000 0.956 337 V CB 1.919 33.941 31.823 0.330 0.000 1.023 337 V HN 0.394 nan 8.190 nan 0.000 0.435 338 K N 2.477 123.000 120.400 0.205 0.000 2.270 338 K HA 0.628 4.948 4.320 0.000 0.000 0.255 338 K C -1.032 175.621 176.600 0.088 0.000 0.936 338 K CA -0.542 55.785 56.287 0.066 0.000 0.809 338 K CB 2.045 34.569 32.500 0.039 0.000 1.131 338 K HN 0.806 nan 8.250 nan 0.000 0.427 339 Q N 2.855 122.658 119.800 0.004 0.000 2.394 339 Q HA 0.499 4.839 4.340 0.000 0.000 0.273 339 Q C -1.745 174.234 176.000 -0.035 0.000 1.089 339 Q CA -0.922 54.915 55.803 0.057 0.000 0.812 339 Q CB 1.739 30.597 28.738 0.200 0.000 1.353 339 Q HN 0.734 nan 8.270 nan 0.000 0.438 340 R N 1.554 122.053 120.500 -0.002 0.000 4.706 340 R HA 0.233 4.573 4.340 0.000 0.000 0.289 340 R C -2.956 173.349 176.300 0.008 0.000 0.971 340 R CA -1.282 54.812 56.100 -0.009 0.000 1.370 340 R CB -0.492 29.801 30.300 -0.011 0.000 1.266 340 R HN 0.452 nan 8.270 nan 0.000 0.563 341 P HA -0.067 nan 4.420 nan 0.000 0.267 341 P C 0.840 178.146 177.300 0.010 0.000 1.145 341 P CA 1.955 65.058 63.100 0.004 0.000 0.753 341 P CB 0.392 32.093 31.700 0.000 0.000 0.748 342 G N 1.891 110.696 108.800 0.008 0.000 2.672 342 G HA2 -0.098 3.862 3.960 0.000 0.000 0.197 342 G HA3 -0.098 3.862 3.960 0.000 0.000 0.197 342 G C 0.489 175.397 174.900 0.013 0.000 0.995 342 G CA 0.410 45.517 45.100 0.012 0.000 0.754 342 G HN 0.639 nan 8.290 nan 0.000 0.505 343 R N -2.759 117.747 120.500 0.010 0.000 1.692 343 R HA 0.193 4.533 4.340 0.000 0.000 0.032 343 R C 2.118 178.423 176.300 0.008 0.000 0.827 343 R CA 1.592 57.695 56.100 0.005 0.000 3.485 343 R CB -1.309 28.998 30.300 0.013 0.000 0.697 343 R HN 1.906 nan 8.270 nan 0.000 0.587 344 G N 0.985 109.802 108.800 0.028 0.000 2.267 344 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 344 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 344 G C -0.128 174.808 174.900 0.060 0.000 0.998 344 G CA 0.634 45.758 45.100 0.040 0.000 0.620 344 G HN 0.185 nan 8.290 nan 0.000 0.529 345 L N 1.089 122.342 121.223 0.050 0.000 2.295 345 L HA 0.668 5.008 4.340 0.000 0.000 0.288 345 L C 0.144 177.089 176.870 0.124 0.000 1.079 345 L CA -0.411 54.475 54.840 0.076 0.000 0.830 345 L CB 1.195 43.267 42.059 0.021 0.000 1.200 345 L HN 0.213 nan 8.230 nan 0.000 0.438 346 E N 3.023 123.325 120.200 0.171 0.000 2.187 346 E HA 0.217 4.567 4.350 0.000 0.000 0.268 346 E C -1.294 175.447 176.600 0.235 0.000 0.896 346 E CA -0.601 55.944 56.400 0.243 0.000 0.766 346 E CB 1.285 31.187 29.700 0.338 0.000 1.142 346 E HN 0.343 nan 8.360 nan 0.000 0.408 347 W N 7.598 128.948 121.300 0.083 0.000 2.419 347 W HA 0.249 4.909 4.660 -0.000 0.000 0.312 347 W C -0.004 176.527 176.519 0.020 0.000 1.323 347 W CA -0.284 57.098 57.345 0.062 0.000 1.293 347 W CB 0.344 29.853 29.460 0.082 0.000 1.324 347 W HN 0.682 nan 8.180 nan 0.000 0.512 348 I N 5.141 125.429 120.570 -0.470 0.000 2.296 348 I HA 0.268 4.438 4.170 0.000 0.000 0.242 348 I C 1.460 177.036 176.117 -0.900 0.000 1.087 348 I CA 0.985 61.867 61.300 -0.697 0.000 1.393 348 I CB -0.794 36.854 38.000 -0.586 0.000 1.093 348 I HN 0.570 nan 8.210 nan 0.000 0.421 349 G N 0.537 108.593 108.800 -1.240 0.000 2.313 349 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 349 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 349 G C -1.767 172.765 174.900 -0.613 0.000 1.356 349 G CA -0.681 43.613 45.100 -1.342 0.000 0.833 349 G HN 0.094 nan 8.290 nan 0.000 0.552 350 R N -0.361 119.931 120.500 -0.346 0.000 2.892 350 R HA 0.891 5.231 4.340 0.000 0.000 0.265 350 R C -1.694 174.380 176.300 -0.377 0.000 1.025 350 R CA -1.236 54.717 56.100 -0.246 0.000 0.982 350 R CB 1.390 31.614 30.300 -0.127 0.000 1.185 350 R HN 1.010 nan 8.270 nan 0.000 0.484 351 I N 1.366 121.680 120.570 -0.427 0.000 2.644 351 I HA 0.264 4.434 4.170 0.000 0.000 0.291 351 I C -1.635 174.069 176.117 -0.689 0.000 1.180 351 I CA -0.586 60.444 61.300 -0.449 0.000 1.040 351 I CB 2.228 40.091 38.000 -0.228 0.000 1.255 351 I HN 0.664 nan 8.210 nan 0.000 0.422 352 D N 8.923 128.858 120.400 -0.776 0.000 2.454 352 D HA 0.401 5.041 4.640 0.000 0.000 0.225 352 D C -1.997 174.061 176.300 -0.404 0.000 1.081 352 D CA -2.410 51.053 54.000 -0.894 0.000 0.864 352 D CB 1.935 42.038 40.800 -1.161 0.000 1.040 352 D HN 0.163 nan 8.370 nan 0.000 0.517 353 P HA -0.237 nan 4.420 nan 0.000 0.219 353 P C 0.949 178.170 177.300 -0.132 0.000 1.161 353 P CA 1.520 64.460 63.100 -0.267 0.000 0.909 353 P CB 0.187 31.594 31.700 -0.488 0.000 0.793 354 N N -1.000 117.652 118.700 -0.080 0.000 2.000 354 N HA -0.174 4.566 4.740 0.000 0.000 0.198 354 N C 1.976 177.473 175.510 -0.022 0.000 1.057 354 N CA 2.003 55.046 53.050 -0.012 0.000 0.858 354 N CB -0.561 37.961 38.487 0.057 0.000 1.057 354 N HN 0.226 nan 8.380 nan 0.000 0.423 355 S N -0.388 115.287 115.700 -0.042 0.000 2.356 355 S HA -0.029 4.441 4.470 0.000 0.000 0.223 355 S C 1.757 176.324 174.600 -0.055 0.000 1.032 355 S CA 1.555 59.727 58.200 -0.047 0.000 1.005 355 S CB -0.475 62.678 63.200 -0.078 0.000 0.867 355 S HN 0.615 nan 8.310 nan 0.000 0.449 356 G N 0.543 109.287 108.800 -0.094 0.000 2.195 356 G HA2 -0.074 3.886 3.960 0.000 0.000 0.246 356 G HA3 -0.074 3.886 3.960 0.000 0.000 0.246 356 G C 0.401 175.246 174.900 -0.091 0.000 0.984 356 G CA 0.088 45.145 45.100 -0.071 0.000 0.633 356 G HN 1.202 nan 8.290 nan 0.000 0.525 357 G N 0.434 109.159 108.800 -0.126 0.000 2.442 357 G HA2 0.639 4.599 3.960 0.000 0.000 0.249 357 G HA3 0.639 4.599 3.960 0.000 0.000 0.249 357 G C 0.303 175.073 174.900 -0.218 0.000 1.263 357 G CA 1.223 46.246 45.100 -0.129 0.000 0.846 357 G HN 1.414 nan 8.290 nan 0.000 0.555 358 T N -0.982 113.495 114.554 -0.129 0.000 2.901 358 T HA 0.737 5.087 4.350 0.000 0.000 0.293 358 T C -0.999 173.689 174.700 -0.019 0.000 1.084 358 T CA -1.181 60.814 62.100 -0.175 0.000 1.008 358 T CB 2.552 71.287 68.868 -0.223 0.000 1.170 358 T HN 0.375 nan 8.240 nan 0.000 0.509 359 K N 1.733 122.108 120.400 -0.041 0.000 2.613 359 K HA 0.391 4.711 4.320 0.000 0.000 0.248 359 K C -1.738 174.918 176.600 0.093 0.000 0.959 359 K CA -0.522 55.865 56.287 0.166 0.000 0.855 359 K CB 1.412 34.093 32.500 0.301 0.000 1.143 359 K HN 0.693 nan 8.250 nan 0.000 0.437 360 Y N 0.391 120.719 120.300 0.048 0.000 2.457 360 Y HA 0.255 4.805 4.550 -0.000 0.000 0.333 360 Y C 0.905 176.846 175.900 0.069 0.000 1.119 360 Y CA -1.140 56.912 58.100 -0.081 0.000 1.143 360 Y CB 1.061 39.502 38.460 -0.031 0.000 1.230 360 Y HN 0.475 nan 8.280 nan 0.000 0.469 361 N N 2.369 121.152 118.700 0.138 0.000 2.452 361 N HA -0.057 4.683 4.740 0.000 0.000 0.266 361 N C 0.727 176.463 175.510 0.376 0.000 1.209 361 N CA 0.391 53.710 53.050 0.448 0.000 0.929 361 N CB 0.655 39.449 38.487 0.511 0.000 1.063 361 N HN 0.738 nan 8.380 nan 0.000 0.472 362 E N 2.604 122.982 120.200 0.297 0.000 2.333 362 E HA -0.230 4.120 4.350 0.000 0.000 0.200 362 E C 1.018 177.673 176.600 0.092 0.000 1.010 362 E CA 0.738 57.238 56.400 0.167 0.000 0.841 362 E CB 0.260 30.038 29.700 0.130 0.000 0.757 362 E HN 0.595 nan 8.360 nan 0.000 0.508 363 K N 0.235 120.688 120.400 0.088 0.000 2.103 363 K HA -0.071 4.249 4.320 0.000 0.000 0.204 363 K C 1.209 177.635 176.600 -0.290 0.000 1.052 363 K CA 0.748 56.947 56.287 -0.147 0.000 0.945 363 K CB 0.011 32.346 32.500 -0.276 0.000 0.722 363 K HN 0.087 nan 8.250 nan 0.000 0.443 364 F N 1.155 121.146 119.950 0.069 0.000 2.645 364 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 364 F C 1.806 177.609 175.800 0.006 0.000 1.115 364 F CA -0.133 57.896 58.000 0.048 0.000 1.355 364 F CB 0.368 39.408 39.000 0.067 0.000 1.026 364 F HN -0.180 nan 8.300 nan 0.000 0.536 365 K N 0.463 120.902 120.400 0.065 0.000 2.002 365 K HA -0.117 4.203 4.320 0.000 0.000 0.209 365 K C 1.929 178.445 176.600 -0.139 0.000 1.048 365 K CA 1.687 57.909 56.287 -0.108 0.000 0.930 365 K CB -0.678 31.753 32.500 -0.115 0.000 0.714 365 K HN 0.300 nan 8.250 nan 0.000 0.438 366 S N 0.685 116.337 115.700 -0.080 0.000 2.803 366 S HA 0.109 4.579 4.470 0.000 0.000 0.228 366 S C 1.083 175.654 174.600 -0.048 0.000 0.953 366 S CA 0.167 58.323 58.200 -0.074 0.000 0.983 366 S CB 0.168 63.332 63.200 -0.060 0.000 0.784 366 S HN 0.100 nan 8.310 nan 0.000 0.498 367 K N 1.021 121.409 120.400 -0.021 0.000 2.446 367 K HA 0.453 4.773 4.320 0.000 0.000 0.238 367 K C 0.733 177.338 176.600 0.008 0.000 1.193 367 K CA 0.490 56.788 56.287 0.018 0.000 0.782 367 K CB -0.400 32.166 32.500 0.109 0.000 1.506 367 K HN 0.323 nan 8.250 nan 0.000 0.417 368 A N 1.928 124.783 122.820 0.058 0.000 2.354 368 A HA 0.433 4.753 4.320 0.000 0.000 0.269 368 A C -0.486 177.179 177.584 0.135 0.000 1.109 368 A CA 0.275 52.337 52.037 0.041 0.000 0.800 368 A CB 0.429 19.454 19.000 0.042 0.000 1.045 368 A HN 0.240 nan 8.150 nan 0.000 0.489 369 T N 3.202 117.782 114.554 0.043 0.000 2.847 369 T HA 0.495 4.845 4.350 0.000 0.000 0.291 369 T C -0.478 174.216 174.700 -0.010 0.000 0.998 369 T CA -0.171 61.983 62.100 0.090 0.000 0.967 369 T CB 0.441 69.307 68.868 -0.003 0.000 0.954 369 T HN 0.474 nan 8.240 nan 0.000 0.441 370 L N 3.993 125.236 121.223 0.034 0.000 2.322 370 L HA 0.816 5.156 4.340 0.000 0.000 0.279 370 L C 0.606 177.472 176.870 -0.006 0.000 1.036 370 L CA -0.675 54.097 54.840 -0.112 0.000 0.807 370 L CB 1.520 43.392 42.059 -0.312 0.000 1.226 370 L HN 0.788 nan 8.230 nan 0.000 0.433 371 T N -0.230 114.352 114.554 0.047 0.000 2.802 371 T HA 0.689 5.039 4.350 0.000 0.000 0.311 371 T C -0.718 174.114 174.700 0.221 0.000 1.405 371 T CA -0.739 61.432 62.100 0.117 0.000 1.016 371 T CB 1.833 70.775 68.868 0.125 0.000 1.352 371 T HN 0.532 nan 8.240 nan 0.000 0.498 372 V N -1.899 118.145 119.914 0.217 0.000 3.181 372 V HA 0.935 5.055 4.120 0.000 0.000 0.308 372 V C -1.901 174.352 176.094 0.265 0.000 1.214 372 V CA -0.921 61.512 62.300 0.222 0.000 1.053 372 V CB 2.133 34.065 31.823 0.181 0.000 1.069 372 V HN 1.071 nan 8.190 nan 0.000 0.441 373 D N 0.283 120.820 120.400 0.228 0.000 2.375 373 D HA 0.427 5.067 4.640 0.000 0.000 0.259 373 D C 0.616 177.020 176.300 0.174 0.000 1.235 373 D CA -0.372 53.753 54.000 0.207 0.000 0.924 373 D CB 1.863 42.824 40.800 0.268 0.000 1.143 373 D HN 0.653 nan 8.370 nan 0.000 0.529 374 K N 2.164 122.680 120.400 0.193 0.000 2.074 374 K HA -0.111 4.209 4.320 0.000 0.000 0.209 374 K C -0.850 175.830 176.600 0.133 0.000 1.048 374 K CA 1.687 58.107 56.287 0.223 0.000 0.926 374 K CB -0.277 32.314 32.500 0.151 0.000 0.713 374 K HN 0.371 nan 8.250 nan 0.000 0.444 375 P HA -0.085 nan 4.420 nan 0.000 0.219 375 P C 0.766 178.051 177.300 -0.025 0.000 1.150 375 P CA 1.300 64.416 63.100 0.027 0.000 0.814 375 P CB 0.176 31.894 31.700 0.030 0.000 0.787 376 S N -2.622 113.052 115.700 -0.044 0.000 2.548 376 S HA 0.132 4.602 4.470 0.000 0.000 0.215 376 S C 0.772 175.214 174.600 -0.263 0.000 0.976 376 S CA 0.086 58.224 58.200 -0.104 0.000 0.908 376 S CB -0.844 62.329 63.200 -0.046 0.000 0.781 376 S HN -0.031 nan 8.310 nan 0.000 0.519 377 S N 1.198 116.660 115.700 -0.396 0.000 3.783 377 S HA -0.113 4.357 4.470 0.000 0.000 0.360 377 S C -0.230 173.683 174.600 -1.145 0.000 1.006 377 S CA 0.848 58.390 58.200 -1.097 0.000 1.115 377 S CB -2.014 60.641 63.200 -0.908 0.000 0.893 377 S HN 0.800 nan 8.310 nan 0.000 0.475 378 T N 1.405 115.593 114.554 -0.609 0.000 2.812 378 T HA 0.708 5.058 4.350 0.000 0.000 0.282 378 T C 0.042 174.520 174.700 -0.370 0.000 0.990 378 T CA 0.022 61.849 62.100 -0.456 0.000 0.960 378 T CB 1.865 70.473 68.868 -0.434 0.000 0.948 378 T HN 0.559 nan 8.240 nan 0.000 0.438 379 A N 3.122 125.839 122.820 -0.172 0.000 2.310 379 A HA 0.788 5.108 4.320 0.000 0.000 0.299 379 A C -1.217 176.311 177.584 -0.093 0.000 1.147 379 A CA -0.519 51.540 52.037 0.037 0.000 0.818 379 A CB 0.283 19.478 19.000 0.325 0.000 1.096 379 A HN 0.777 nan 8.150 nan 0.000 0.495 380 Y N 0.056 120.498 120.300 0.236 0.000 2.598 380 Y HA 0.743 5.293 4.550 -0.000 0.000 0.340 380 Y C 0.078 175.786 175.900 -0.321 0.000 1.038 380 Y CA -1.014 57.089 58.100 0.006 0.000 1.100 380 Y CB 2.170 40.607 38.460 -0.037 0.000 1.281 380 Y HN 0.680 nan 8.280 nan 0.000 0.488 381 M N 2.302 121.659 119.600 -0.405 0.000 2.265 381 M HA 0.267 4.747 4.480 0.000 0.000 0.251 381 M C -1.934 174.097 176.300 -0.448 0.000 1.005 381 M CA -0.277 54.601 55.300 -0.703 0.000 0.998 381 M CB 1.595 33.281 32.600 -1.524 0.000 2.070 381 M HN 0.841 nan 8.290 nan 0.000 0.476 382 Q N 3.772 123.399 119.800 -0.287 0.000 2.214 382 Q HA 0.745 5.085 4.340 0.000 0.000 0.251 382 Q C -1.852 174.020 176.000 -0.213 0.000 0.936 382 Q CA -0.680 54.995 55.803 -0.213 0.000 0.894 382 Q CB 1.670 30.323 28.738 -0.143 0.000 1.252 382 Q HN 0.840 nan 8.270 nan 0.000 0.448 383 L N 2.495 123.608 121.223 -0.182 0.000 2.404 383 L HA 0.260 4.600 4.340 0.000 0.000 0.272 383 L C 0.763 177.579 176.870 -0.090 0.000 0.980 383 L CA -0.422 54.330 54.840 -0.148 0.000 0.836 383 L CB 1.935 43.865 42.059 -0.214 0.000 1.238 383 L HN 0.899 nan 8.230 nan 0.000 0.408 384 S N 1.129 116.793 115.700 -0.059 0.000 2.396 384 S HA -0.068 4.402 4.470 0.000 0.000 0.204 384 S C 0.962 175.541 174.600 -0.034 0.000 1.060 384 S CA 0.546 58.718 58.200 -0.046 0.000 1.098 384 S CB -0.154 63.023 63.200 -0.040 0.000 1.022 384 S HN 0.481 nan 8.310 nan 0.000 0.413 385 S N 1.533 117.220 115.700 -0.021 0.000 2.695 385 S HA 0.445 4.915 4.470 0.000 0.000 0.275 385 S C -0.232 174.368 174.600 -0.000 0.000 1.203 385 S CA -0.736 57.456 58.200 -0.013 0.000 1.061 385 S CB -0.965 62.227 63.200 -0.013 0.000 1.152 385 S HN 0.444 nan 8.310 nan 0.000 0.495 386 L N 5.267 126.492 121.223 0.003 0.000 2.699 386 L HA 0.051 4.391 4.340 0.000 0.000 0.283 386 L C 1.955 178.838 176.870 0.022 0.000 1.166 386 L CA -0.290 54.563 54.840 0.022 0.000 1.043 386 L CB -0.750 41.322 42.059 0.022 0.000 1.369 386 L HN 0.708 nan 8.230 nan 0.000 0.462 387 T N -1.970 112.598 114.554 0.024 0.000 2.746 387 T HA -0.168 4.182 4.350 0.000 0.000 0.267 387 T C 1.064 175.778 174.700 0.023 0.000 1.039 387 T CA 0.898 63.008 62.100 0.017 0.000 1.142 387 T CB -0.007 68.869 68.868 0.012 0.000 0.866 387 T HN 0.580 nan 8.240 nan 0.000 0.444 388 S N 0.007 115.728 115.700 0.035 0.000 4.016 388 S HA -0.073 4.397 4.470 0.000 0.000 0.330 388 S C 0.375 175.003 174.600 0.046 0.000 0.956 388 S CA 0.166 58.390 58.200 0.040 0.000 0.885 388 S CB -1.528 61.689 63.200 0.029 0.000 0.707 388 S HN 0.681 nan 8.310 nan 0.000 0.643 389 E N 0.441 120.681 120.200 0.067 0.000 2.228 389 E HA 0.021 4.371 4.350 0.000 0.000 0.197 389 E C 0.881 177.533 176.600 0.088 0.000 0.909 389 E CA 0.262 56.704 56.400 0.070 0.000 0.911 389 E CB -0.220 29.527 29.700 0.078 0.000 0.887 389 E HN 0.543 nan 8.360 nan 0.000 0.481 390 D N 1.885 122.365 120.400 0.133 0.000 2.346 390 D HA -0.136 4.504 4.640 0.000 0.000 0.202 390 D C 0.403 176.795 176.300 0.153 0.000 1.007 390 D CA 0.912 55.042 54.000 0.217 0.000 0.923 390 D CB -0.499 40.439 40.800 0.230 0.000 0.891 390 D HN -0.087 nan 8.370 nan 0.000 0.460 391 S N 0.603 116.351 115.700 0.080 0.000 2.711 391 S HA 0.358 4.828 4.470 0.000 0.000 0.335 391 S C 0.382 174.963 174.600 -0.031 0.000 1.175 391 S CA 0.110 58.331 58.200 0.034 0.000 1.372 391 S CB -0.052 63.164 63.200 0.027 0.000 1.337 391 S HN 0.429 nan 8.310 nan 0.000 0.572 392 A N 3.147 125.895 122.820 -0.121 0.000 2.493 392 A HA 0.748 5.068 4.320 0.000 0.000 0.300 392 A C -1.027 176.286 177.584 -0.452 0.000 1.152 392 A CA -0.760 51.105 52.037 -0.286 0.000 0.643 392 A CB 0.793 19.571 19.000 -0.370 0.000 1.316 392 A HN 0.386 nan 8.150 nan 0.000 0.469 393 V N 0.104 119.724 119.914 -0.490 0.000 2.532 393 V HA 0.549 4.669 4.120 0.000 0.000 0.295 393 V C -1.327 174.329 176.094 -0.730 0.000 1.041 393 V CA -0.271 61.719 62.300 -0.516 0.000 0.926 393 V CB 0.999 32.534 31.823 -0.479 0.000 0.992 393 V HN 0.653 nan 8.190 nan 0.000 0.457 394 Y N 3.111 123.232 120.300 -0.298 0.000 2.326 394 Y HA 0.638 5.188 4.550 0.000 0.000 0.331 394 Y C -0.499 175.317 175.900 -0.141 0.000 0.962 394 Y CA -0.833 57.219 58.100 -0.080 0.000 1.167 394 Y CB 1.348 39.846 38.460 0.063 0.000 1.148 394 Y HN 0.522 nan 8.280 nan 0.000 0.463 395 Y N 1.732 122.252 120.300 0.366 0.000 2.457 395 Y HA 0.595 5.145 4.550 -0.000 0.000 0.333 395 Y C 0.298 176.132 175.900 -0.109 0.000 1.119 395 Y CA -1.451 56.777 58.100 0.213 0.000 1.143 395 Y CB 1.409 40.072 38.460 0.339 0.000 1.230 395 Y HN 0.691 nan 8.280 nan 0.000 0.469 396 c N 0.793 119.290 118.600 -0.171 0.000 2.456 396 c HA 1.026 5.596 4.570 0.000 0.000 0.325 396 c C -0.356 173.520 174.090 -0.357 0.000 1.217 396 c CA -0.730 55.172 56.329 -0.712 0.000 1.687 396 c CB 0.162 42.026 42.510 -1.077 0.000 2.270 396 c HN 1.044 nan 8.230 nan 0.000 0.499 397 A N 3.266 125.820 122.820 -0.443 0.000 2.572 397 A HA 0.825 5.145 4.320 0.000 0.000 0.295 397 A C -0.779 176.689 177.584 -0.194 0.000 1.072 397 A CA -0.694 51.002 52.037 -0.569 0.000 0.691 397 A CB 1.143 19.210 19.000 -1.556 0.000 1.291 397 A HN 1.044 nan 8.150 nan 0.000 0.404 398 R N 0.520 120.930 120.500 -0.151 0.000 2.340 398 R HA 0.464 4.804 4.340 0.000 0.000 0.300 398 R C -1.755 174.655 176.300 0.183 0.000 1.069 398 R CA 0.062 56.166 56.100 0.007 0.000 0.984 398 R CB 0.429 30.638 30.300 -0.152 0.000 1.003 398 R HN 0.683 nan 8.270 nan 0.000 0.459 399 Y N 2.705 123.085 120.300 0.134 0.000 2.354 399 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 399 Y C -1.211 174.793 175.900 0.174 0.000 1.011 399 Y CA -1.631 56.508 58.100 0.064 0.000 1.099 399 Y CB 1.562 40.040 38.460 0.029 0.000 1.179 399 Y HN 0.657 nan 8.280 nan 0.000 0.442 400 D N 5.586 125.668 120.400 -0.530 0.000 2.545 400 D HA -0.006 4.634 4.640 0.000 0.000 0.227 400 D C 0.750 176.503 176.300 -0.912 0.000 1.150 400 D CA 0.255 53.940 54.000 -0.526 0.000 1.046 400 D CB -0.277 40.309 40.800 -0.357 0.000 1.098 400 D HN 0.599 nan 8.370 nan 0.000 0.502 401 Y N 1.103 120.793 120.300 -1.017 0.000 2.207 401 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 401 Y C 0.417 175.698 175.900 -1.031 0.000 1.156 401 Y CA 1.450 58.778 58.100 -1.287 0.000 1.182 401 Y CB -0.023 36.994 38.460 -2.404 0.000 0.979 401 Y HN 0.300 nan 8.280 nan 0.000 0.521 402 Y N 0.398 120.360 120.300 -0.563 0.000 2.882 402 Y HA 0.477 5.027 4.550 0.000 0.000 0.361 402 Y C 0.913 176.566 175.900 -0.412 0.000 1.058 402 Y CA -0.243 57.580 58.100 -0.462 0.000 1.575 402 Y CB -0.010 38.254 38.460 -0.325 0.000 1.383 402 Y HN 0.121 nan 8.280 nan 0.000 0.515 403 G N -1.098 107.471 108.800 -0.385 0.000 3.159 403 G HA2 0.062 4.022 3.960 0.000 0.000 0.150 403 G HA3 0.062 4.022 3.960 0.000 0.000 0.150 403 G C 0.114 174.799 174.900 -0.359 0.000 1.193 403 G CA -0.101 44.802 45.100 -0.328 0.000 1.177 403 G HN -0.054 nan 8.290 nan 0.000 0.635 404 S N 0.616 116.062 115.700 -0.423 0.000 2.631 404 S HA 0.218 4.688 4.470 0.000 0.000 0.217 404 S C 1.310 175.514 174.600 -0.659 0.000 0.958 404 S CA 1.361 59.221 58.200 -0.566 0.000 0.920 404 S CB -0.879 61.862 63.200 -0.766 0.000 0.776 404 S HN 1.997 nan 8.310 nan 0.000 0.517 405 S N 0.662 116.040 115.700 -0.537 0.000 3.608 405 S HA -0.195 4.275 4.470 0.000 0.000 0.382 405 S C -0.403 174.181 174.600 -0.026 0.000 0.945 405 S CA 1.079 59.062 58.200 -0.362 0.000 1.256 405 S CB -2.962 60.140 63.200 -0.164 0.000 0.913 405 S HN 0.749 nan 8.310 nan 0.000 0.518 406 Y N -2.929 117.354 120.300 -0.028 0.000 2.576 406 Y HA 0.831 5.381 4.550 0.000 0.000 0.346 406 Y C -0.364 175.628 175.900 0.153 0.000 1.018 406 Y CA -3.388 54.791 58.100 0.132 0.000 1.050 406 Y CB 0.245 38.759 38.460 0.090 0.000 1.280 406 Y HN 0.060 nan 8.280 nan 0.000 0.474 407 F N 3.161 123.378 119.950 0.445 0.000 2.541 407 F HA 0.215 4.742 4.527 0.000 0.000 0.351 407 F C 0.811 176.672 175.800 0.102 0.000 1.209 407 F CA -0.751 57.367 58.000 0.197 0.000 1.277 407 F CB -0.044 39.016 39.000 0.100 0.000 1.632 407 F HN 0.637 nan 8.300 nan 0.000 0.619 408 D N 0.545 120.994 120.400 0.082 0.000 2.087 408 D HA -0.180 4.460 4.640 0.000 0.000 0.201 408 D C 0.167 176.320 176.300 -0.245 0.000 0.980 408 D CA 1.247 55.103 54.000 -0.240 0.000 0.849 408 D CB -0.724 39.810 40.800 -0.442 0.000 1.001 408 D HN 0.190 nan 8.370 nan 0.000 0.452 409 Y N -0.599 119.659 120.300 -0.069 0.000 2.313 409 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 409 Y C -0.256 175.594 175.900 -0.083 0.000 1.071 409 Y CA -0.771 57.304 58.100 -0.041 0.000 1.169 409 Y CB 0.854 39.219 38.460 -0.158 0.000 1.192 409 Y HN -0.029 nan 8.280 nan 0.000 0.487 410 W N 1.012 122.373 121.300 0.101 0.000 2.706 410 W HA 0.663 5.323 4.660 0.000 0.000 0.346 410 W C 0.268 176.829 176.519 0.071 0.000 1.071 410 W CA -1.156 56.214 57.345 0.042 0.000 1.206 410 W CB 1.426 30.845 29.460 -0.068 0.000 1.413 410 W HN 0.676 nan 8.180 nan 0.000 0.542 411 G N 0.495 109.474 108.800 0.298 0.000 2.537 411 G HA2 0.284 4.244 3.960 0.000 0.000 0.273 411 G HA3 0.284 4.244 3.960 0.000 0.000 0.273 411 G C 0.062 175.160 174.900 0.330 0.000 1.189 411 G CA -0.434 44.806 45.100 0.232 0.000 0.881 411 G HN 0.557 nan 8.290 nan 0.000 0.535 412 Q N -0.106 119.837 119.800 0.239 0.000 2.364 412 Q HA 0.285 4.625 4.340 0.000 0.000 0.207 412 Q C 1.336 177.512 176.000 0.294 0.000 0.970 412 Q CA 0.886 56.832 55.803 0.238 0.000 0.888 412 Q CB -0.087 28.738 28.738 0.144 0.000 0.951 412 Q HN 1.234 nan 8.270 nan 0.000 0.469 413 G N -0.401 108.546 108.800 0.245 0.000 2.721 413 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 413 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 413 G C -0.629 174.261 174.900 -0.016 0.000 1.236 413 G CA -0.507 44.563 45.100 -0.050 0.000 0.786 413 G HN 0.024 nan 8.290 nan 0.000 0.616 414 T N 2.814 117.372 114.554 0.006 0.000 2.770 414 T HA 0.606 4.956 4.350 0.000 0.000 0.297 414 T C 0.714 175.443 174.700 0.048 0.000 0.997 414 T CA 0.103 62.251 62.100 0.081 0.000 0.949 414 T CB 1.091 70.059 68.868 0.167 0.000 0.941 414 T HN 0.769 nan 8.240 nan 0.000 0.457 415 T N 3.106 117.671 114.554 0.017 0.000 2.897 415 T HA 0.425 4.775 4.350 0.000 0.000 0.294 415 T C 0.033 174.772 174.700 0.066 0.000 1.004 415 T CA -0.437 61.661 62.100 -0.003 0.000 1.106 415 T CB 0.732 69.594 68.868 -0.009 0.000 0.949 415 T HN 0.311 nan 8.240 nan 0.000 0.520 416 V N 3.347 123.309 119.914 0.080 0.000 2.409 416 V HA 0.370 4.490 4.120 0.000 0.000 0.290 416 V C 0.071 176.210 176.094 0.076 0.000 1.017 416 V CA -0.737 61.642 62.300 0.131 0.000 0.841 416 V CB 1.793 33.791 31.823 0.291 0.000 1.003 416 V HN 0.952 nan 8.190 nan 0.000 0.426 417 T N 4.928 119.513 114.554 0.053 0.000 2.821 417 T HA 0.526 4.876 4.350 0.000 0.000 0.307 417 T C 0.121 174.844 174.700 0.038 0.000 1.034 417 T CA -0.155 61.967 62.100 0.036 0.000 0.953 417 T CB 1.221 70.102 68.868 0.022 0.000 0.968 417 T HN 0.351 nan 8.240 nan 0.000 0.462 418 V N 0.000 119.938 119.914 0.041 0.000 2.409 418 V HA 0.000 4.120 4.120 0.000 0.000 0.244 418 V CA 0.000 62.321 62.300 0.035 0.000 1.235 418 V CB 0.000 31.848 31.823 0.041 0.000 1.184 418 V HN 0.000 nan 8.190 nan 0.000 0.556