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_I DATA FIRST_RESID 301 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARYD DATA SEQUENCE YYGSSYFDYW GQGTTVTVS 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 0.000 175.929 176.000 -0.118 0.000 1.003 301 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 301 Q CB 0.000 28.727 28.738 -0.017 0.000 1.108 302 V N 2.100 121.843 119.914 -0.285 0.000 2.644 302 V HA -0.037 4.084 4.120 0.003 0.000 0.305 302 V C 0.308 176.191 176.094 -0.351 0.000 1.053 302 V CA 0.857 62.899 62.300 -0.430 0.000 1.186 302 V CB 0.766 31.934 31.823 -1.092 0.000 0.895 302 V HN 0.551 nan 8.190 nan 0.000 0.490 303 Q N 5.185 124.905 119.800 -0.133 0.000 2.284 303 Q HA 0.525 4.867 4.340 0.003 0.000 0.269 303 Q C -2.120 173.898 176.000 0.030 0.000 1.026 303 Q CA -0.784 54.998 55.803 -0.036 0.000 0.831 303 Q CB 2.147 30.875 28.738 -0.016 0.000 1.322 303 Q HN 0.723 nan 8.270 nan 0.000 0.419 304 L N 3.571 124.827 121.223 0.054 0.000 2.343 304 L HA 0.428 4.770 4.340 0.003 0.000 0.278 304 L C -0.751 176.150 176.870 0.052 0.000 0.996 304 L CA -0.596 54.284 54.840 0.067 0.000 0.831 304 L CB 2.067 44.171 42.059 0.075 0.000 1.232 304 L HN 0.694 nan 8.230 nan 0.000 0.413 305 Q N 3.352 123.169 119.800 0.029 0.000 2.314 305 Q HA 0.385 4.727 4.340 0.003 0.000 0.259 305 Q C -1.225 174.787 176.000 0.021 0.000 0.951 305 Q CA -0.257 55.560 55.803 0.025 0.000 0.909 305 Q CB 1.509 30.253 28.738 0.010 0.000 1.236 305 Q HN 0.499 nan 8.270 nan 0.000 0.444 306 Q N 4.034 123.857 119.800 0.038 0.000 2.375 306 Q HA 0.510 4.851 4.340 0.003 0.000 0.271 306 Q C -2.295 173.733 176.000 0.047 0.000 1.074 306 Q CA -2.230 53.602 55.803 0.048 0.000 0.808 306 Q CB 1.861 30.632 28.738 0.056 0.000 1.327 306 Q HN 0.548 nan 8.270 nan 0.000 0.441 307 P HA 0.022 nan 4.420 nan 0.000 0.269 307 P C 0.539 177.862 177.300 0.038 0.000 1.215 307 P CA -0.053 63.072 63.100 0.041 0.000 0.780 307 P CB 0.594 32.319 31.700 0.042 0.000 0.898 308 G N 0.573 109.392 108.800 0.032 0.000 2.402 308 G HA2 0.219 4.180 3.960 0.003 0.000 0.216 308 G HA3 0.219 4.180 3.960 0.003 0.000 0.216 308 G C 0.293 175.210 174.900 0.028 0.000 1.162 308 G CA 1.009 46.126 45.100 0.029 0.000 0.777 308 G HN 0.880 nan 8.290 nan 0.000 0.539 309 A N -1.530 121.307 122.820 0.029 0.000 2.567 309 A HA 0.622 4.944 4.320 0.003 0.000 0.291 309 A C -1.868 175.731 177.584 0.025 0.000 1.048 309 A CA -0.671 51.385 52.037 0.031 0.000 0.661 309 A CB 0.975 19.992 19.000 0.028 0.000 1.288 309 A HN -0.006 nan 8.150 nan 0.000 0.424 310 E N 1.157 121.373 120.200 0.026 0.000 2.244 310 E HA 0.314 4.665 4.350 0.003 0.000 0.260 310 E C -1.533 175.078 176.600 0.018 0.000 0.884 310 E CA -0.342 56.066 56.400 0.014 0.000 0.777 310 E CB 2.118 31.817 29.700 -0.002 0.000 1.197 310 E HN 0.601 nan 8.360 nan 0.000 0.416 311 L N 4.425 125.657 121.223 0.014 0.000 2.272 311 L HA 0.400 4.741 4.340 0.003 0.000 0.284 311 L C -0.540 176.336 176.870 0.009 0.000 1.045 311 L CA -0.640 54.209 54.840 0.015 0.000 0.842 311 L CB 0.459 42.527 42.059 0.014 0.000 1.224 311 L HN 0.317 nan 8.230 nan 0.000 0.430 312 V N 1.811 121.731 119.914 0.009 0.000 3.074 312 V HA 0.633 4.755 4.120 0.003 0.000 0.314 312 V C -0.420 175.678 176.094 0.007 0.000 1.117 312 V CA -1.202 61.100 62.300 0.003 0.000 1.014 312 V CB 1.865 33.684 31.823 -0.006 0.000 1.057 312 V HN 0.486 nan 8.190 nan 0.000 0.438 313 K N 1.542 121.944 120.400 0.003 0.000 2.168 313 K HA 0.518 4.839 4.320 0.003 0.000 0.258 313 K C -2.681 173.922 176.600 0.005 0.000 1.010 313 K CA -2.237 54.053 56.287 0.004 0.000 0.929 313 K CB 0.262 32.763 32.500 0.001 0.000 0.998 313 K HN 0.590 nan 8.250 nan 0.000 0.479 314 P HA 0.191 nan 4.420 nan 0.000 0.281 314 P C 0.338 177.640 177.300 0.004 0.000 1.252 314 P CA 0.002 63.107 63.100 0.008 0.000 0.778 314 P CB 0.702 32.408 31.700 0.011 0.000 0.895 315 G N 1.414 110.215 108.800 0.003 0.000 2.144 315 G HA2 -0.023 3.939 3.960 0.003 0.000 0.218 315 G HA3 -0.023 3.939 3.960 0.003 0.000 0.218 315 G C 0.296 175.192 174.900 -0.007 0.000 0.988 315 G CA -0.039 45.061 45.100 -0.001 0.000 0.659 315 G HN 0.834 nan 8.290 nan 0.000 0.522 316 A N -0.473 122.342 122.820 -0.009 0.000 2.242 316 A HA 0.936 5.257 4.320 0.003 0.000 0.304 316 A C 0.601 178.170 177.584 -0.025 0.000 1.100 316 A CA 0.643 52.670 52.037 -0.016 0.000 0.860 316 A CB 1.384 20.376 19.000 -0.014 0.000 1.168 316 A HN 1.826 nan 8.150 nan 0.000 0.503 317 S N -1.010 114.669 115.700 -0.034 0.000 2.542 317 S HA 0.732 5.203 4.470 0.003 0.000 0.293 317 S C -0.656 173.907 174.600 -0.061 0.000 1.089 317 S CA 0.079 58.248 58.200 -0.051 0.000 0.961 317 S CB 1.155 64.326 63.200 -0.049 0.000 1.062 317 S HN 2.060 nan 8.310 nan 0.000 0.483 318 V N 0.657 120.519 119.914 -0.088 0.000 3.130 318 V HA 0.859 4.981 4.120 0.003 0.000 0.310 318 V C -1.748 174.273 176.094 -0.123 0.000 1.158 318 V CA -1.106 61.136 62.300 -0.097 0.000 1.029 318 V CB 2.161 33.919 31.823 -0.109 0.000 1.057 318 V HN 1.002 nan 8.190 nan 0.000 0.436 319 K N 3.101 123.443 120.400 -0.098 0.000 2.613 319 K HA 0.561 4.882 4.320 0.003 0.000 0.248 319 K C -1.329 175.249 176.600 -0.037 0.000 0.959 319 K CA -0.480 55.754 56.287 -0.088 0.000 0.855 319 K CB 1.861 34.331 32.500 -0.051 0.000 1.143 319 K HN 0.829 nan 8.250 nan 0.000 0.437 320 L N 1.970 123.133 121.223 -0.100 0.000 2.326 320 L HA 0.371 4.713 4.340 0.003 0.000 0.278 320 L C 0.237 177.193 176.870 0.144 0.000 1.092 320 L CA -0.628 54.205 54.840 -0.011 0.000 0.810 320 L CB 1.177 43.167 42.059 -0.115 0.000 1.153 320 L HN 0.696 nan 8.230 nan 0.000 0.439 321 S N 1.074 116.895 115.700 0.202 0.000 2.503 321 S HA 0.552 5.024 4.470 0.003 0.000 0.301 321 S C -0.689 173.992 174.600 0.134 0.000 1.087 321 S CA -0.814 57.451 58.200 0.109 0.000 1.042 321 S CB 1.966 65.183 63.200 0.028 0.000 1.043 321 S HN 0.708 nan 8.310 nan 0.000 0.489 322 c N 3.146 121.760 118.600 0.023 0.000 2.547 322 c HA 0.550 5.121 4.570 0.003 0.000 0.327 322 c C -0.515 173.539 174.090 -0.061 0.000 1.076 322 c CA -0.548 55.762 56.329 -0.032 0.000 1.390 322 c CB -0.448 41.963 42.510 -0.165 0.000 1.918 322 c HN 1.027 nan 8.230 nan 0.000 0.438 323 K N 4.038 124.405 120.400 -0.056 0.000 2.253 323 K HA 0.666 4.988 4.320 0.003 0.000 0.277 323 K C 0.179 176.762 176.600 -0.029 0.000 1.053 323 K CA -0.031 56.206 56.287 -0.083 0.000 0.892 323 K CB 1.270 33.715 32.500 -0.092 0.000 1.102 323 K HN 0.837 nan 8.250 nan 0.000 0.469 324 A N 2.455 125.264 122.820 -0.017 0.000 2.316 324 A HA 0.428 4.750 4.320 0.003 0.000 0.284 324 A C -0.304 177.241 177.584 -0.065 0.000 1.115 324 A CA -0.323 51.759 52.037 0.074 0.000 0.812 324 A CB 1.224 20.408 19.000 0.307 0.000 1.064 324 A HN 0.648 nan 8.150 nan 0.000 0.489 325 S N 0.116 115.817 115.700 0.003 0.000 2.667 325 S HA 0.617 5.089 4.470 0.003 0.000 0.292 325 S C 0.756 175.374 174.600 0.030 0.000 1.126 325 S CA 0.587 58.763 58.200 -0.040 0.000 0.881 325 S CB 1.092 64.277 63.200 -0.025 0.000 1.132 325 S HN 2.603 nan 8.310 nan 0.000 0.492 326 G N 0.963 109.770 108.800 0.013 0.000 2.212 326 G HA2 -0.206 3.756 3.960 0.003 0.000 0.267 326 G HA3 -0.206 3.756 3.960 0.003 0.000 0.267 326 G C -0.223 174.789 174.900 0.186 0.000 1.002 326 G CA 1.610 46.751 45.100 0.069 0.000 0.729 326 G HN 1.846 nan 8.290 nan 0.000 0.517 327 Y N -4.200 116.114 120.300 0.023 0.000 2.750 327 Y HA 0.651 5.202 4.550 0.002 0.000 0.335 327 Y C -0.047 175.962 175.900 0.181 0.000 1.252 327 Y CA -1.077 57.079 58.100 0.093 0.000 1.064 327 Y CB 0.150 38.621 38.460 0.019 0.000 1.321 327 Y HN 0.134 nan 8.280 nan 0.000 0.451 328 T N 3.505 118.264 114.554 0.342 0.000 2.848 328 T HA 0.060 4.411 4.350 0.003 0.000 0.283 328 T C 0.646 175.530 174.700 0.306 0.000 0.919 328 T CA -0.010 62.235 62.100 0.242 0.000 1.071 328 T CB -0.488 68.519 68.868 0.232 0.000 0.912 328 T HN 0.620 nan 8.240 nan 0.000 0.570 329 F N 3.816 123.675 119.950 -0.153 0.000 2.141 329 F HA -0.266 4.262 4.527 0.002 0.000 0.300 329 F C 2.501 178.426 175.800 0.208 0.000 1.079 329 F CA 2.242 60.166 58.000 -0.127 0.000 1.264 329 F CB -0.474 38.427 39.000 -0.166 0.000 1.011 329 F HN 0.601 nan 8.300 nan 0.000 0.487 330 T N -3.287 111.400 114.554 0.222 0.000 3.081 330 T HA 0.007 4.358 4.350 0.003 0.000 0.255 330 T C 1.657 176.519 174.700 0.271 0.000 1.113 330 T CA 0.579 62.787 62.100 0.180 0.000 1.082 330 T CB -0.728 68.240 68.868 0.167 0.000 0.939 330 T HN 0.317 nan 8.240 nan 0.000 0.506 331 S N -0.252 115.639 115.700 0.318 0.000 2.660 331 S HA 0.362 4.834 4.470 0.003 0.000 0.227 331 S C -0.488 174.182 174.600 0.118 0.000 0.948 331 S CA -0.838 57.486 58.200 0.207 0.000 0.948 331 S CB -0.701 62.552 63.200 0.087 0.000 0.779 331 S HN 0.588 nan 8.310 nan 0.000 0.487 332 Y N -1.622 118.934 120.300 0.427 0.000 2.609 332 Y HA 0.556 5.108 4.550 0.003 0.000 0.336 332 Y C -0.907 175.300 175.900 0.511 0.000 1.129 332 Y CA -1.552 56.767 58.100 0.365 0.000 1.040 332 Y CB 0.512 39.096 38.460 0.206 0.000 1.310 332 Y HN 0.114 nan 8.280 nan 0.000 0.460 333 W N 2.006 123.475 121.300 0.282 0.000 2.359 333 W HA 0.686 5.347 4.660 0.001 0.000 0.344 333 W C -0.500 176.069 176.519 0.084 0.000 1.170 333 W CA -1.261 56.161 57.345 0.129 0.000 1.296 333 W CB 1.246 30.819 29.460 0.188 0.000 1.197 333 W HN 0.327 nan 8.180 nan 0.000 0.618 334 M N 2.000 121.594 119.600 -0.010 0.000 2.197 334 M HA 0.318 4.799 4.480 0.003 0.000 0.301 334 M C -1.506 174.626 176.300 -0.280 0.000 0.987 334 M CA -0.180 55.066 55.300 -0.091 0.000 0.921 334 M CB 0.982 33.509 32.600 -0.121 0.000 1.569 334 M HN 0.416 nan 8.290 nan 0.000 0.431 335 H N 2.045 121.075 119.070 -0.066 0.000 2.670 335 H HA 0.701 5.258 4.556 0.003 0.000 0.361 335 H C -1.747 173.395 175.328 -0.311 0.000 1.169 335 H CA -0.053 55.978 56.048 -0.029 0.000 1.198 335 H CB 1.324 31.250 29.762 0.274 0.000 1.700 335 H HN 0.693 nan 8.280 nan 0.000 0.542 336 W N 1.013 122.267 121.300 -0.077 0.000 2.656 336 W HA 0.610 5.271 4.660 0.002 0.000 0.327 336 W C -1.220 175.226 176.519 -0.122 0.000 1.041 336 W CA -0.592 56.681 57.345 -0.120 0.000 1.229 336 W CB 1.577 30.921 29.460 -0.192 0.000 1.397 336 W HN 0.227 nan 8.180 nan 0.000 0.479 337 V N 3.226 123.272 119.914 0.221 0.000 2.709 337 V HA 0.457 4.579 4.120 0.003 0.000 0.308 337 V C -0.430 175.819 176.094 0.257 0.000 1.062 337 V CA -1.529 60.897 62.300 0.211 0.000 0.901 337 V CB 1.799 33.750 31.823 0.214 0.000 1.003 337 V HN 0.434 nan 8.190 nan 0.000 0.425 338 K N 3.691 124.149 120.400 0.095 0.000 2.207 338 K HA 0.659 4.980 4.320 0.003 0.000 0.255 338 K C -1.002 175.590 176.600 -0.014 0.000 0.941 338 K CA -0.572 55.648 56.287 -0.111 0.000 0.825 338 K CB 1.916 34.289 32.500 -0.211 0.000 1.119 338 K HN 0.797 nan 8.250 nan 0.000 0.430 339 Q N 3.923 123.675 119.800 -0.079 0.000 2.274 339 Q HA 0.322 4.664 4.340 0.003 0.000 0.268 339 Q C -1.534 174.441 176.000 -0.041 0.000 1.015 339 Q CA -0.881 54.934 55.803 0.020 0.000 0.775 339 Q CB 1.431 30.271 28.738 0.170 0.000 1.256 339 Q HN 0.600 nan 8.270 nan 0.000 0.442 340 R N 2.880 123.373 120.500 -0.011 0.000 2.787 340 R HA 0.572 4.913 4.340 0.003 0.000 0.271 340 R C -2.396 173.911 176.300 0.012 0.000 0.993 340 R CA -1.823 54.274 56.100 -0.005 0.000 0.993 340 R CB 0.158 30.464 30.300 0.010 0.000 1.155 340 R HN 0.491 nan 8.270 nan 0.000 0.486 341 P HA -0.056 nan 4.420 nan 0.000 0.261 341 P C 0.548 177.856 177.300 0.013 0.000 1.173 341 P CA 1.295 64.403 63.100 0.013 0.000 0.760 341 P CB 0.484 32.193 31.700 0.014 0.000 0.783 342 G N 3.146 111.951 108.800 0.009 0.000 3.031 342 G HA2 -0.375 3.586 3.960 0.003 0.000 0.289 342 G HA3 -0.375 3.586 3.960 0.003 0.000 0.289 342 G C 1.165 176.070 174.900 0.007 0.000 1.393 342 G CA 0.496 45.600 45.100 0.007 0.000 1.010 342 G HN 0.698 nan 8.290 nan 0.000 0.579 343 R N 1.305 121.813 120.500 0.013 0.000 2.491 343 R HA -0.018 4.323 4.340 0.003 0.000 0.201 343 R C 1.607 177.915 176.300 0.013 0.000 1.000 343 R CA 3.887 59.997 56.100 0.017 0.000 0.746 343 R CB -1.081 29.236 30.300 0.028 0.000 0.823 343 R HN 2.122 nan 8.270 nan 0.000 0.407 344 G N -2.395 106.417 108.800 0.020 0.000 2.441 344 G HA2 0.253 4.214 3.960 0.003 0.000 0.225 344 G HA3 0.253 4.214 3.960 0.003 0.000 0.225 344 G C -1.483 173.439 174.900 0.037 0.000 1.200 344 G CA -0.552 44.557 45.100 0.015 0.000 0.947 344 G HN 0.268 nan 8.290 nan 0.000 0.484 345 L N 0.551 121.799 121.223 0.041 0.000 2.357 345 L HA 0.700 5.041 4.340 0.003 0.000 0.273 345 L C -0.091 176.857 176.870 0.130 0.000 1.080 345 L CA -0.475 54.413 54.840 0.079 0.000 0.803 345 L CB 1.427 43.519 42.059 0.056 0.000 1.174 345 L HN 0.475 nan 8.230 nan 0.000 0.443 346 E N 1.330 121.634 120.200 0.173 0.000 2.281 346 E HA 0.112 4.464 4.350 0.003 0.000 0.266 346 E C -1.751 175.003 176.600 0.257 0.000 0.893 346 E CA -0.619 55.940 56.400 0.265 0.000 0.798 346 E CB 2.083 31.992 29.700 0.348 0.000 1.245 346 E HN 0.441 nan 8.360 nan 0.000 0.410 347 W N 5.820 127.193 121.300 0.122 0.000 2.368 347 W HA 0.203 4.864 4.660 0.002 0.000 0.316 347 W C 0.066 176.609 176.519 0.040 0.000 1.375 347 W CA 0.053 57.445 57.345 0.078 0.000 1.261 347 W CB 0.323 29.855 29.460 0.121 0.000 1.298 347 W HN 0.648 nan 8.180 nan 0.000 0.539 348 I N 4.670 124.904 120.570 -0.561 0.000 2.364 348 I HA 0.313 4.484 4.170 0.003 0.000 0.241 348 I C 1.483 177.043 176.117 -0.928 0.000 1.082 348 I CA 0.929 61.737 61.300 -0.820 0.000 1.401 348 I CB -0.589 36.976 38.000 -0.724 0.000 1.126 348 I HN 0.524 nan 8.210 nan 0.000 0.429 349 G N 0.071 108.107 108.800 -1.274 0.000 2.451 349 G HA2 0.418 4.379 3.960 0.003 0.000 0.292 349 G HA3 0.418 4.379 3.960 0.003 0.000 0.292 349 G C -1.802 172.646 174.900 -0.755 0.000 1.427 349 G CA -0.609 43.715 45.100 -1.293 0.000 0.792 349 G HN -0.045 nan 8.290 nan 0.000 0.498 350 R N -0.456 119.727 120.500 -0.529 0.000 2.888 350 R HA 0.860 5.201 4.340 0.003 0.000 0.266 350 R C -1.717 174.277 176.300 -0.510 0.000 1.020 350 R CA -0.884 54.915 56.100 -0.501 0.000 0.963 350 R CB 1.956 32.042 30.300 -0.356 0.000 1.197 350 R HN 0.697 nan 8.270 nan 0.000 0.481 351 I N 1.085 121.312 120.570 -0.571 0.000 2.752 351 I HA 0.191 4.362 4.170 0.003 0.000 0.295 351 I C -1.628 174.026 176.117 -0.771 0.000 1.219 351 I CA -0.602 60.378 61.300 -0.534 0.000 1.030 351 I CB 2.386 40.227 38.000 -0.265 0.000 1.259 351 I HN 0.557 nan 8.210 nan 0.000 0.423 352 D N 8.354 128.250 120.400 -0.839 0.000 2.443 352 D HA 0.393 5.035 4.640 0.003 0.000 0.221 352 D C -2.025 174.120 176.300 -0.260 0.000 1.097 352 D CA -2.375 51.158 54.000 -0.777 0.000 0.865 352 D CB 1.848 42.259 40.800 -0.648 0.000 1.034 352 D HN 0.156 nan 8.370 nan 0.000 0.511 353 P HA -0.095 nan 4.420 nan 0.000 0.219 353 P C 1.227 178.543 177.300 0.026 0.000 1.146 353 P CA 0.565 63.576 63.100 -0.149 0.000 0.808 353 P CB 0.331 31.738 31.700 -0.490 0.000 0.779 354 N N -0.707 118.050 118.700 0.094 0.000 2.142 354 N HA -0.080 4.662 4.740 0.003 0.000 0.186 354 N C 1.188 176.758 175.510 0.101 0.000 1.023 354 N CA 1.924 55.054 53.050 0.134 0.000 0.852 354 N CB 0.094 38.710 38.487 0.215 0.000 0.998 354 N HN 0.170 nan 8.380 nan 0.000 0.424 355 S N -2.555 113.194 115.700 0.081 0.000 2.604 355 S HA 0.371 4.843 4.470 0.003 0.000 0.235 355 S C 1.172 175.785 174.600 0.022 0.000 1.043 355 S CA 0.317 58.552 58.200 0.059 0.000 0.997 355 S CB 1.498 64.747 63.200 0.082 0.000 0.956 355 S HN 0.379 nan 8.310 nan 0.000 0.535 356 G N 1.325 110.117 108.800 -0.013 0.000 2.176 356 G HA2 -0.099 3.862 3.960 0.003 0.000 0.232 356 G HA3 -0.099 3.862 3.960 0.003 0.000 0.232 356 G C 0.421 175.268 174.900 -0.089 0.000 0.986 356 G CA -0.377 44.704 45.100 -0.033 0.000 0.643 356 G HN 1.061 nan 8.290 nan 0.000 0.522 357 G N 1.016 109.735 108.800 -0.136 0.000 2.248 357 G HA2 0.551 4.512 3.960 0.003 0.000 0.260 357 G HA3 0.551 4.512 3.960 0.003 0.000 0.260 357 G C 0.408 175.102 174.900 -0.343 0.000 1.214 357 G CA 1.265 46.244 45.100 -0.200 0.000 0.979 357 G HN 1.412 nan 8.290 nan 0.000 0.454 358 T N -0.276 114.155 114.554 -0.205 0.000 2.861 358 T HA 0.670 5.022 4.350 0.003 0.000 0.287 358 T C -0.590 174.096 174.700 -0.024 0.000 1.003 358 T CA -1.075 60.915 62.100 -0.182 0.000 0.977 358 T CB 2.681 71.541 68.868 -0.012 0.000 0.996 358 T HN 0.399 nan 8.240 nan 0.000 0.448 359 K N 1.598 121.962 120.400 -0.061 0.000 2.397 359 K HA 0.670 4.991 4.320 0.003 0.000 0.253 359 K C -1.659 175.005 176.600 0.108 0.000 0.932 359 K CA -0.641 55.734 56.287 0.147 0.000 0.795 359 K CB 1.212 33.812 32.500 0.167 0.000 1.159 359 K HN 0.611 nan 8.250 nan 0.000 0.424 360 Y N 0.303 120.608 120.300 0.008 0.000 2.675 360 Y HA 0.431 4.982 4.550 0.002 0.000 0.328 360 Y C 0.219 176.167 175.900 0.080 0.000 1.092 360 Y CA -1.254 56.771 58.100 -0.125 0.000 1.190 360 Y CB 0.989 39.410 38.460 -0.066 0.000 1.350 360 Y HN 0.509 nan 8.280 nan 0.000 0.525 361 N N 0.887 119.739 118.700 0.254 0.000 2.426 361 N HA 0.100 4.842 4.740 0.003 0.000 0.275 361 N C 0.475 176.172 175.510 0.313 0.000 1.019 361 N CA 0.005 53.317 53.050 0.437 0.000 0.941 361 N CB 1.383 40.232 38.487 0.603 0.000 1.123 361 N HN 0.663 nan 8.380 nan 0.000 0.486 362 E N 2.521 122.852 120.200 0.218 0.000 2.086 362 E HA -0.244 4.107 4.350 0.003 0.000 0.205 362 E C 1.086 177.701 176.600 0.024 0.000 1.027 362 E CA 1.682 58.142 56.400 0.100 0.000 0.830 362 E CB 0.068 29.807 29.700 0.064 0.000 0.751 362 E HN 0.607 nan 8.360 nan 0.000 0.456 363 K N -1.042 119.321 120.400 -0.061 0.000 2.293 363 K HA -0.183 4.139 4.320 0.003 0.000 0.204 363 K C 0.905 177.213 176.600 -0.488 0.000 1.045 363 K CA 1.190 57.288 56.287 -0.315 0.000 0.933 363 K CB -0.051 32.140 32.500 -0.515 0.000 0.736 363 K HN 0.180 nan 8.250 nan 0.000 0.463 364 F N 0.287 120.279 119.950 0.070 0.000 2.752 364 F HA 0.110 4.638 4.527 0.002 0.000 0.310 364 F C 0.341 176.177 175.800 0.059 0.000 1.097 364 F CA -0.346 57.692 58.000 0.064 0.000 1.238 364 F CB 0.287 39.326 39.000 0.065 0.000 1.061 364 F HN -0.181 nan 8.300 nan 0.000 0.591 365 K N 1.129 121.639 120.400 0.184 0.000 2.121 365 K HA 0.359 4.680 4.320 0.003 0.000 0.235 365 K C 0.254 176.814 176.600 -0.067 0.000 1.200 365 K CA 0.707 56.970 56.287 -0.039 0.000 1.115 365 K CB -0.401 31.959 32.500 -0.233 0.000 1.474 365 K HN 0.195 nan 8.250 nan 0.000 0.295 366 S N 0.856 116.542 115.700 -0.023 0.000 4.246 366 S HA -0.096 4.375 4.470 0.003 0.000 0.077 366 S C 0.722 175.324 174.600 0.003 0.000 0.840 366 S CA -0.158 58.025 58.200 -0.028 0.000 1.204 366 S CB -0.771 62.412 63.200 -0.027 0.000 0.696 366 S HN 0.602 nan 8.310 nan 0.000 0.766 367 K N 1.436 121.865 120.400 0.048 0.000 2.529 367 K HA 0.757 5.079 4.320 0.003 0.000 0.215 367 K C 0.153 176.781 176.600 0.047 0.000 1.286 367 K CA 0.515 56.836 56.287 0.057 0.000 0.997 367 K CB 1.457 34.017 32.500 0.099 0.000 1.063 367 K HN 0.567 nan 8.250 nan 0.000 0.590 368 A N 0.436 123.299 122.820 0.072 0.000 2.454 368 A HA 0.722 5.043 4.320 0.003 0.000 0.302 368 A C -1.218 176.422 177.584 0.093 0.000 1.079 368 A CA -0.701 51.347 52.037 0.018 0.000 0.731 368 A CB 1.982 20.973 19.000 -0.016 0.000 1.299 368 A HN 0.114 nan 8.150 nan 0.000 0.413 369 T N 2.050 116.601 114.554 -0.006 0.000 2.991 369 T HA 0.547 4.898 4.350 0.003 0.000 0.303 369 T C -0.750 173.894 174.700 -0.094 0.000 1.015 369 T CA -0.299 61.831 62.100 0.051 0.000 1.007 369 T CB 0.745 69.610 68.868 -0.006 0.000 1.034 369 T HN 0.529 nan 8.240 nan 0.000 0.446 370 L N 3.225 124.403 121.223 -0.075 0.000 2.325 370 L HA 0.896 5.238 4.340 0.003 0.000 0.278 370 L C 0.532 177.398 176.870 -0.007 0.000 1.023 370 L CA -0.853 53.900 54.840 -0.146 0.000 0.811 370 L CB 1.699 43.593 42.059 -0.276 0.000 1.249 370 L HN 0.868 nan 8.230 nan 0.000 0.431 371 T N -0.662 113.930 114.554 0.065 0.000 2.739 371 T HA 0.766 5.117 4.350 0.003 0.000 0.303 371 T C -0.694 174.160 174.700 0.257 0.000 1.389 371 T CA -0.709 61.469 62.100 0.130 0.000 1.001 371 T CB 1.905 70.836 68.868 0.106 0.000 1.436 371 T HN 0.575 nan 8.240 nan 0.000 0.500 372 V N -2.049 118.028 119.914 0.271 0.000 3.181 372 V HA 0.846 4.967 4.120 0.003 0.000 0.308 372 V C -1.701 174.595 176.094 0.336 0.000 1.214 372 V CA -0.840 61.679 62.300 0.366 0.000 1.053 372 V CB 2.187 34.247 31.823 0.395 0.000 1.069 372 V HN 1.168 nan 8.190 nan 0.000 0.441 373 D N 1.604 122.204 120.400 0.332 0.000 2.346 373 D HA 0.260 4.901 4.640 0.003 0.000 0.255 373 D C 0.820 177.182 176.300 0.103 0.000 1.276 373 D CA -0.442 53.684 54.000 0.210 0.000 0.941 373 D CB 1.719 42.674 40.800 0.258 0.000 1.199 373 D HN 0.761 nan 8.370 nan 0.000 0.537 374 K N 2.286 122.773 120.400 0.144 0.000 2.063 374 K HA -0.084 4.237 4.320 0.003 0.000 0.208 374 K C -1.168 175.406 176.600 -0.043 0.000 1.048 374 K CA 0.837 57.189 56.287 0.108 0.000 0.928 374 K CB -1.716 30.907 32.500 0.205 0.000 0.713 374 K HN 0.294 nan 8.250 nan 0.000 0.442 375 P HA -0.116 nan 4.420 nan 0.000 0.216 375 P C 1.343 178.585 177.300 -0.097 0.000 1.150 375 P CA 1.907 64.982 63.100 -0.042 0.000 0.837 375 P CB -0.091 31.602 31.700 -0.011 0.000 0.786 376 S N -2.085 113.539 115.700 -0.127 0.000 2.540 376 S HA 0.126 4.598 4.470 0.003 0.000 0.218 376 S C 0.676 175.067 174.600 -0.348 0.000 0.977 376 S CA 0.305 58.407 58.200 -0.164 0.000 0.918 376 S CB -1.179 61.975 63.200 -0.077 0.000 0.806 376 S HN 0.180 nan 8.310 nan 0.000 0.496 377 S N -0.160 115.189 115.700 -0.584 0.000 3.477 377 S HA -0.158 4.314 4.470 0.003 0.000 0.371 377 S C -0.070 173.730 174.600 -1.333 0.000 0.965 377 S CA 0.781 58.116 58.200 -1.442 0.000 1.239 377 S CB -2.853 59.701 63.200 -1.076 0.000 0.918 377 S HN 0.635 nan 8.310 nan 0.000 0.498 378 T N 1.462 115.597 114.554 -0.698 0.000 2.824 378 T HA 0.759 5.110 4.350 0.003 0.000 0.282 378 T C 0.049 174.710 174.700 -0.065 0.000 0.993 378 T CA -0.001 61.902 62.100 -0.328 0.000 0.967 378 T CB 1.806 70.447 68.868 -0.378 0.000 0.960 378 T HN 1.093 nan 8.240 nan 0.000 0.441 379 A N 3.221 126.051 122.820 0.016 0.000 2.276 379 A HA 0.778 5.099 4.320 0.003 0.000 0.316 379 A C -1.252 176.335 177.584 0.005 0.000 1.229 379 A CA -0.503 51.639 52.037 0.175 0.000 0.851 379 A CB 0.262 19.432 19.000 0.283 0.000 1.165 379 A HN 0.786 nan 8.150 nan 0.000 0.513 380 Y N 0.505 120.981 120.300 0.293 0.000 2.602 380 Y HA 0.748 5.299 4.550 0.002 0.000 0.330 380 Y C 0.186 175.926 175.900 -0.266 0.000 1.114 380 Y CA -0.897 57.266 58.100 0.105 0.000 1.182 380 Y CB 2.153 40.619 38.460 0.009 0.000 1.305 380 Y HN 0.662 nan 8.280 nan 0.000 0.502 381 M N 1.968 121.333 119.600 -0.392 0.000 2.255 381 M HA 0.274 4.755 4.480 0.003 0.000 0.275 381 M C -2.008 174.027 176.300 -0.442 0.000 1.050 381 M CA -0.352 54.491 55.300 -0.762 0.000 0.978 381 M CB 1.708 33.273 32.600 -1.724 0.000 1.761 381 M HN 0.776 nan 8.290 nan 0.000 0.479 382 Q N 5.104 124.721 119.800 -0.305 0.000 2.347 382 Q HA 0.585 4.927 4.340 0.003 0.000 0.262 382 Q C -1.829 174.055 176.000 -0.193 0.000 0.980 382 Q CA -0.530 55.148 55.803 -0.208 0.000 0.867 382 Q CB 1.295 29.951 28.738 -0.137 0.000 1.242 382 Q HN 0.760 nan 8.270 nan 0.000 0.453 383 L N 3.001 124.105 121.223 -0.198 0.000 2.280 383 L HA 0.449 4.791 4.340 0.003 0.000 0.287 383 L C -0.249 176.565 176.870 -0.093 0.000 1.023 383 L CA -0.620 54.127 54.840 -0.154 0.000 0.819 383 L CB 1.626 43.546 42.059 -0.233 0.000 1.212 383 L HN 0.578 nan 8.230 nan 0.000 0.420 384 S N 0.929 116.596 115.700 -0.054 0.000 2.610 384 S HA 0.093 4.565 4.470 0.003 0.000 0.273 384 S C 0.773 175.362 174.600 -0.018 0.000 1.274 384 S CA -0.418 57.761 58.200 -0.036 0.000 1.023 384 S CB 1.435 64.618 63.200 -0.027 0.000 0.962 384 S HN 0.735 nan 8.310 nan 0.000 0.523 385 S N 1.355 117.045 115.700 -0.017 0.000 3.410 385 S HA -0.168 4.304 4.470 0.003 0.000 0.369 385 S C 0.266 174.868 174.600 0.003 0.000 0.961 385 S CA -0.191 58.005 58.200 -0.007 0.000 1.248 385 S CB -1.675 61.522 63.200 -0.005 0.000 0.914 385 S HN 0.549 nan 8.310 nan 0.000 0.497 386 L N 1.409 122.632 121.223 -0.000 0.000 2.628 386 L HA 0.034 4.375 4.340 0.003 0.000 0.292 386 L C 1.091 177.976 176.870 0.025 0.000 1.250 386 L CA 0.957 55.805 54.840 0.014 0.000 0.892 386 L CB 0.090 42.150 42.059 0.002 0.000 1.138 386 L HN 0.497 nan 8.230 nan 0.000 0.502 387 T N -0.030 114.550 114.554 0.043 0.000 2.841 387 T HA 0.286 4.638 4.350 0.003 0.000 0.276 387 T C 1.035 175.766 174.700 0.051 0.000 1.003 387 T CA -0.002 62.123 62.100 0.042 0.000 0.995 387 T CB 1.597 70.490 68.868 0.042 0.000 1.260 387 T HN 0.698 nan 8.240 nan 0.000 0.581 388 S N 0.064 115.791 115.700 0.044 0.000 2.461 388 S HA -0.001 4.470 4.470 0.003 0.000 0.228 388 S C 1.463 176.097 174.600 0.057 0.000 1.005 388 S CA 0.646 58.873 58.200 0.045 0.000 0.942 388 S CB -0.255 62.965 63.200 0.034 0.000 0.776 388 S HN 0.759 nan 8.310 nan 0.000 0.514 389 E N 1.171 121.408 120.200 0.063 0.000 2.502 389 E HA -0.061 4.291 4.350 0.003 0.000 0.194 389 E C 0.038 176.708 176.600 0.116 0.000 1.062 389 E CA 0.413 56.858 56.400 0.076 0.000 0.867 389 E CB -0.041 29.696 29.700 0.062 0.000 0.888 389 E HN 0.511 nan 8.360 nan 0.000 0.510 390 D N -0.205 120.271 120.400 0.128 0.000 2.417 390 D HA 0.045 4.687 4.640 0.003 0.000 0.207 390 D C -0.088 176.351 176.300 0.231 0.000 1.075 390 D CA 0.085 54.209 54.000 0.208 0.000 0.851 390 D CB 0.451 41.362 40.800 0.186 0.000 0.976 390 D HN -0.099 nan 8.370 nan 0.000 0.505 391 S N 1.137 116.922 115.700 0.143 0.000 2.506 391 S HA 0.468 4.939 4.470 0.003 0.000 0.291 391 S C 0.318 174.969 174.600 0.086 0.000 1.230 391 S CA -0.203 58.070 58.200 0.121 0.000 1.107 391 S CB 0.677 63.922 63.200 0.075 0.000 0.942 391 S HN 0.357 nan 8.310 nan 0.000 0.502 392 A N 3.355 126.220 122.820 0.075 0.000 2.467 392 A HA 0.695 5.017 4.320 0.003 0.000 0.301 392 A C -1.427 176.063 177.584 -0.157 0.000 1.126 392 A CA -0.758 51.214 52.037 -0.109 0.000 0.632 392 A CB 0.709 19.495 19.000 -0.357 0.000 1.331 392 A HN 0.508 nan 8.150 nan 0.000 0.482 393 V N 0.575 120.325 119.914 -0.274 0.000 2.417 393 V HA 0.533 4.654 4.120 0.003 0.000 0.291 393 V C -1.430 174.370 176.094 -0.490 0.000 1.024 393 V CA -0.256 61.892 62.300 -0.253 0.000 0.861 393 V CB 0.868 32.594 31.823 -0.161 0.000 0.985 393 V HN 0.652 nan 8.190 nan 0.000 0.436 394 Y N 4.105 124.246 120.300 -0.266 0.000 2.328 394 Y HA 0.652 5.203 4.550 0.002 0.000 0.337 394 Y C -0.406 175.343 175.900 -0.251 0.000 0.966 394 Y CA -0.642 57.381 58.100 -0.128 0.000 1.136 394 Y CB 1.264 39.749 38.460 0.043 0.000 1.170 394 Y HN 0.548 nan 8.280 nan 0.000 0.470 395 Y N 1.678 122.151 120.300 0.289 0.000 2.446 395 Y HA 0.582 5.133 4.550 0.002 0.000 0.338 395 Y C 0.186 176.004 175.900 -0.136 0.000 1.055 395 Y CA -1.614 56.580 58.100 0.156 0.000 1.101 395 Y CB 1.249 39.903 38.460 0.323 0.000 1.221 395 Y HN 0.677 nan 8.280 nan 0.000 0.460 396 c N 0.660 119.109 118.600 -0.252 0.000 2.382 396 c HA 1.007 5.579 4.570 0.003 0.000 0.327 396 c C -0.156 173.668 174.090 -0.444 0.000 1.250 396 c CA -0.775 55.057 56.329 -0.829 0.000 1.707 396 c CB 0.003 41.773 42.510 -1.233 0.000 2.272 396 c HN 1.024 nan 8.230 nan 0.000 0.506 397 A N 3.704 126.214 122.820 -0.515 0.000 2.422 397 A HA 0.824 5.146 4.320 0.003 0.000 0.302 397 A C -0.564 176.937 177.584 -0.138 0.000 1.041 397 A CA -0.614 51.079 52.037 -0.574 0.000 0.708 397 A CB 1.113 19.323 19.000 -1.316 0.000 1.257 397 A HN 1.043 nan 8.150 nan 0.000 0.414 398 R N 1.220 121.691 120.500 -0.048 0.000 2.404 398 R HA 0.519 4.861 4.340 0.003 0.000 0.291 398 R C -1.711 174.777 176.300 0.312 0.000 1.025 398 R CA -0.268 55.914 56.100 0.138 0.000 0.991 398 R CB 0.798 31.090 30.300 -0.013 0.000 1.053 398 R HN 0.746 nan 8.270 nan 0.000 0.479 399 Y N 2.020 122.489 120.300 0.280 0.000 2.446 399 Y HA 0.189 4.741 4.550 0.002 0.000 0.345 399 Y C -0.641 175.431 175.900 0.287 0.000 0.984 399 Y CA -1.142 57.094 58.100 0.226 0.000 1.058 399 Y CB 1.815 40.453 38.460 0.296 0.000 1.220 399 Y HN 0.584 nan 8.280 nan 0.000 0.455 400 D N 4.266 124.529 120.400 -0.228 0.000 2.767 400 D HA -0.011 4.631 4.640 0.003 0.000 0.241 400 D C 0.525 176.347 176.300 -0.797 0.000 1.187 400 D CA 0.170 53.991 54.000 -0.298 0.000 0.999 400 D CB -0.416 40.289 40.800 -0.158 0.000 1.042 400 D HN 0.681 nan 8.370 nan 0.000 0.510 401 Y N 1.432 121.171 120.300 -0.935 0.000 2.242 401 Y HA -0.202 4.349 4.550 0.002 0.000 0.291 401 Y C 0.764 176.114 175.900 -0.917 0.000 1.137 401 Y CA 1.584 59.028 58.100 -1.094 0.000 1.181 401 Y CB -0.074 37.275 38.460 -1.852 0.000 0.989 401 Y HN 0.223 nan 8.280 nan 0.000 0.527 402 Y N -0.195 119.726 120.300 -0.631 0.000 2.546 402 Y HA 0.262 4.814 4.550 0.003 0.000 0.287 402 Y C 1.505 177.116 175.900 -0.481 0.000 1.158 402 Y CA 0.141 57.921 58.100 -0.533 0.000 1.307 402 Y CB -0.246 37.999 38.460 -0.358 0.000 1.036 402 Y HN 0.117 nan 8.280 nan 0.000 0.532 403 G N -1.946 106.605 108.800 -0.414 0.000 3.291 403 G HA2 0.141 4.102 3.960 0.003 0.000 0.173 403 G HA3 0.141 4.102 3.960 0.003 0.000 0.173 403 G C 0.912 175.515 174.900 -0.495 0.000 1.099 403 G CA 0.016 44.892 45.100 -0.373 0.000 0.794 403 G HN -0.093 nan 8.290 nan 0.000 0.651 404 S N 0.469 115.829 115.700 -0.568 0.000 2.461 404 S HA -0.051 4.420 4.470 0.003 0.000 0.246 404 S C 1.154 175.286 174.600 -0.781 0.000 1.007 404 S CA 1.536 59.297 58.200 -0.731 0.000 0.976 404 S CB -0.400 62.127 63.200 -1.121 0.000 0.763 404 S HN 1.158 nan 8.310 nan 0.000 0.508 405 S N 0.472 115.663 115.700 -0.849 0.000 3.858 405 S HA -0.137 4.335 4.470 0.003 0.000 0.356 405 S C -0.571 173.667 174.600 -0.602 0.000 1.013 405 S CA 0.757 58.438 58.200 -0.864 0.000 1.083 405 S CB -1.839 61.085 63.200 -0.459 0.000 0.883 405 S HN 0.701 nan 8.310 nan 0.000 0.475 406 Y N -2.319 117.691 120.300 -0.483 0.000 2.570 406 Y HA 0.837 5.388 4.550 0.003 0.000 0.345 406 Y C -0.401 175.460 175.900 -0.065 0.000 1.014 406 Y CA -2.738 55.264 58.100 -0.164 0.000 1.063 406 Y CB 0.400 38.832 38.460 -0.047 0.000 1.272 406 Y HN 0.026 nan 8.280 nan 0.000 0.477 407 F N 2.624 122.795 119.950 0.367 0.000 2.425 407 F HA 0.235 4.764 4.527 0.003 0.000 0.354 407 F C 0.800 176.705 175.800 0.175 0.000 1.162 407 F CA -0.822 57.309 58.000 0.218 0.000 1.250 407 F CB 0.248 39.314 39.000 0.109 0.000 1.579 407 F HN 0.650 nan 8.300 nan 0.000 0.589 408 D N 0.668 121.164 120.400 0.160 0.000 2.149 408 D HA -0.127 4.514 4.640 0.003 0.000 0.206 408 D C -0.005 176.164 176.300 -0.220 0.000 0.967 408 D CA 1.154 55.028 54.000 -0.211 0.000 0.848 408 D CB -0.288 40.206 40.800 -0.509 0.000 0.998 408 D HN 0.238 nan 8.370 nan 0.000 0.474 409 Y N -1.230 119.107 120.300 0.062 0.000 2.429 409 Y HA 0.457 5.009 4.550 0.002 0.000 0.342 409 Y C -0.750 175.203 175.900 0.088 0.000 1.004 409 Y CA -1.002 57.153 58.100 0.091 0.000 1.075 409 Y CB 1.581 40.000 38.460 -0.068 0.000 1.214 409 Y HN -0.150 nan 8.280 nan 0.000 0.455 410 W N 0.822 122.203 121.300 0.134 0.000 2.915 410 W HA 0.657 5.319 4.660 0.003 0.000 0.337 410 W C 0.168 176.747 176.519 0.101 0.000 1.102 410 W CA -1.371 56.021 57.345 0.078 0.000 1.224 410 W CB 1.567 31.022 29.460 -0.010 0.000 1.416 410 W HN 0.705 nan 8.180 nan 0.000 0.503 411 G N 0.652 109.639 108.800 0.313 0.000 2.599 411 G HA2 0.173 4.135 3.960 0.003 0.000 0.264 411 G HA3 0.173 4.135 3.960 0.003 0.000 0.264 411 G C 0.263 175.371 174.900 0.347 0.000 1.200 411 G CA -0.439 44.800 45.100 0.232 0.000 0.896 411 G HN 0.618 nan 8.290 nan 0.000 0.536 412 Q N -0.284 119.653 119.800 0.228 0.000 2.488 412 Q HA 0.204 4.545 4.340 0.003 0.000 0.211 412 Q C 1.246 177.359 176.000 0.188 0.000 0.967 412 Q CA 0.597 56.538 55.803 0.229 0.000 0.926 412 Q CB 0.082 28.899 28.738 0.132 0.000 0.992 412 Q HN 1.011 nan 8.270 nan 0.000 0.506 413 G N 0.711 109.541 108.800 0.050 0.000 2.721 413 G HA2 -0.177 3.784 3.960 0.003 0.000 0.686 413 G HA3 -0.177 3.784 3.960 0.003 0.000 0.686 413 G C -0.580 174.245 174.900 -0.125 0.000 1.236 413 G CA -0.625 44.283 45.100 -0.319 0.000 0.786 413 G HN 0.062 nan 8.290 nan 0.000 0.616 414 T N 2.010 116.510 114.554 -0.090 0.000 2.772 414 T HA 0.582 4.934 4.350 0.003 0.000 0.288 414 T C 0.474 175.206 174.700 0.052 0.000 0.994 414 T CA -0.111 62.004 62.100 0.025 0.000 0.951 414 T CB 1.384 70.301 68.868 0.082 0.000 0.933 414 T HN 0.758 nan 8.240 nan 0.000 0.447 415 T N 3.751 118.327 114.554 0.037 0.000 2.776 415 T HA 0.288 4.640 4.350 0.003 0.000 0.292 415 T C 0.363 175.118 174.700 0.091 0.000 0.921 415 T CA -0.367 61.764 62.100 0.052 0.000 1.038 415 T CB -0.028 68.858 68.868 0.029 0.000 0.910 415 T HN 0.322 nan 8.240 nan 0.000 0.536 416 V N 4.263 124.274 119.914 0.163 0.000 2.383 416 V HA 0.498 4.619 4.120 0.003 0.000 0.275 416 V C 0.672 176.836 176.094 0.116 0.000 1.036 416 V CA -0.598 61.788 62.300 0.143 0.000 0.889 416 V CB 1.464 33.389 31.823 0.169 0.000 0.985 416 V HN 0.887 nan 8.190 nan 0.000 0.459 417 T N 4.976 119.572 114.554 0.071 0.000 2.809 417 T HA 0.598 4.950 4.350 0.003 0.000 0.284 417 T C -0.944 173.781 174.700 0.043 0.000 0.992 417 T CA -0.418 61.714 62.100 0.054 0.000 0.957 417 T CB 1.290 70.181 68.868 0.039 0.000 0.942 417 T HN 0.322 nan 8.240 nan 0.000 0.439 418 V N 5.583 125.523 119.914 0.044 0.000 2.347 418 V HA 0.666 4.788 4.120 0.003 0.000 0.280 418 V C -0.041 176.069 176.094 0.027 0.000 1.021 418 V CA -0.259 62.061 62.300 0.033 0.000 0.847 418 V CB 1.349 33.194 31.823 0.036 0.000 0.990 418 V HN 1.120 nan 8.190 nan 0.000 0.444 419 S N 0.000 115.712 115.700 0.020 0.000 2.498 419 S HA 0.000 4.472 4.470 0.003 0.000 0.327 419 S CA 0.000 58.210 58.200 0.017 0.000 1.107 419 S CB 0.000 63.209 63.200 0.016 0.000 0.593 419 S HN 0.000 nan 8.310 nan 0.000 0.517