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 1a6u_1_H DATA FIRST_RESID 301 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARYD DATA SEQUENCE YYGSSYFDYW GQGTTVTVSS 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 0.000 175.949 176.000 -0.085 0.000 1.003 301 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 301 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 302 V N 3.055 122.829 119.914 -0.232 0.000 2.572 302 V HA 0.479 4.610 4.120 0.020 0.000 0.291 302 V C -0.097 175.841 176.094 -0.260 0.000 1.039 302 V CA 0.298 62.364 62.300 -0.390 0.000 1.055 302 V CB 1.114 32.238 31.823 -1.165 0.000 0.969 302 V HN 0.617 nan 8.190 nan 0.000 0.482 303 Q N 4.679 124.432 119.800 -0.078 0.000 2.268 303 Q HA 0.514 4.865 4.340 0.020 0.000 0.266 303 Q C -1.584 174.452 176.000 0.060 0.000 1.006 303 Q CA -0.594 55.214 55.803 0.008 0.000 0.824 303 Q CB 2.838 31.582 28.738 0.011 0.000 1.306 303 Q HN 0.605 nan 8.270 nan 0.000 0.424 304 L N 2.417 123.687 121.223 0.079 0.000 2.298 304 L HA 0.447 4.799 4.340 0.020 0.000 0.284 304 L C -0.292 176.611 176.870 0.054 0.000 1.013 304 L CA -0.553 54.330 54.840 0.070 0.000 0.824 304 L CB 1.577 43.681 42.059 0.075 0.000 1.221 304 L HN 0.414 nan 8.230 nan 0.000 0.418 305 Q N 3.975 123.788 119.800 0.023 0.000 2.322 305 Q HA 0.456 4.808 4.340 0.020 0.000 0.265 305 Q C -1.135 174.876 176.000 0.019 0.000 0.985 305 Q CA -0.428 55.388 55.803 0.023 0.000 0.849 305 Q CB 3.065 31.808 28.738 0.008 0.000 1.274 305 Q HN 0.591 nan 8.270 nan 0.000 0.449 306 Q N 2.213 122.037 119.800 0.039 0.000 2.394 306 Q HA 0.533 4.885 4.340 0.020 0.000 0.273 306 Q C -2.330 173.701 176.000 0.053 0.000 1.089 306 Q CA -2.005 53.830 55.803 0.053 0.000 0.812 306 Q CB 1.928 30.706 28.738 0.065 0.000 1.353 306 Q HN 0.371 nan 8.270 nan 0.000 0.438 307 P HA 0.065 nan 4.420 nan 0.000 0.274 307 P C 0.503 177.830 177.300 0.046 0.000 1.231 307 P CA -0.154 62.975 63.100 0.048 0.000 0.790 307 P CB 0.585 32.315 31.700 0.051 0.000 0.951 308 G N 0.445 109.267 108.800 0.037 0.000 2.408 308 G HA2 0.220 4.192 3.960 0.020 0.000 0.217 308 G HA3 0.220 4.192 3.960 0.020 0.000 0.217 308 G C 0.338 175.257 174.900 0.031 0.000 1.150 308 G CA 1.006 46.124 45.100 0.031 0.000 0.776 308 G HN 0.874 nan 8.290 nan 0.000 0.542 309 A N -1.656 121.185 122.820 0.035 0.000 2.544 309 A HA 0.655 4.987 4.320 0.020 0.000 0.291 309 A C -1.859 175.746 177.584 0.035 0.000 1.055 309 A CA -0.654 51.405 52.037 0.037 0.000 0.651 309 A CB 1.058 20.076 19.000 0.031 0.000 1.296 309 A HN -0.017 nan 8.150 nan 0.000 0.431 310 E N 0.640 120.861 120.200 0.036 0.000 2.274 310 E HA 0.340 4.702 4.350 0.020 0.000 0.269 310 E C -1.758 174.858 176.600 0.027 0.000 0.891 310 E CA -0.315 56.100 56.400 0.026 0.000 0.784 310 E CB 2.105 31.815 29.700 0.016 0.000 1.225 310 E HN 0.604 nan 8.360 nan 0.000 0.412 311 L N 4.182 125.417 121.223 0.020 0.000 2.262 311 L HA 0.473 4.825 4.340 0.020 0.000 0.288 311 L C -0.637 176.240 176.870 0.012 0.000 1.035 311 L CA -0.684 54.167 54.840 0.019 0.000 0.820 311 L CB 0.607 42.676 42.059 0.016 0.000 1.204 311 L HN 0.327 nan 8.230 nan 0.000 0.424 312 V N 1.427 121.349 119.914 0.013 0.000 3.102 312 V HA 0.585 4.717 4.120 0.020 0.000 0.312 312 V C -0.651 175.448 176.094 0.007 0.000 1.135 312 V CA -1.209 61.095 62.300 0.006 0.000 1.022 312 V CB 2.010 33.832 31.823 -0.001 0.000 1.056 312 V HN 0.602 nan 8.190 nan 0.000 0.436 313 K N 1.672 122.074 120.400 0.002 0.000 2.110 313 K HA 0.591 4.923 4.320 0.020 0.000 0.263 313 K C -2.716 173.885 176.600 0.003 0.000 0.975 313 K CA -1.953 54.336 56.287 0.003 0.000 0.895 313 K CB 1.364 33.864 32.500 0.000 0.000 1.060 313 K HN 0.539 nan 8.250 nan 0.000 0.448 314 P HA -0.057 nan 4.420 nan 0.000 0.262 314 P C 0.389 177.689 177.300 0.000 0.000 1.182 314 P CA 0.922 64.026 63.100 0.006 0.000 0.761 314 P CB 0.483 32.188 31.700 0.007 0.000 0.795 315 G N 1.255 110.054 108.800 -0.002 0.000 2.179 315 G HA2 -0.169 3.803 3.960 0.020 0.000 0.260 315 G HA3 -0.169 3.803 3.960 0.020 0.000 0.260 315 G C 0.522 175.414 174.900 -0.014 0.000 0.977 315 G CA 0.193 45.288 45.100 -0.008 0.000 0.641 315 G HN 0.848 nan 8.290 nan 0.000 0.533 316 A N -0.583 122.228 122.820 -0.014 0.000 2.529 316 A HA 0.925 5.257 4.320 0.020 0.000 0.269 316 A C 0.704 178.269 177.584 -0.031 0.000 1.509 316 A CA 0.813 52.837 52.037 -0.022 0.000 0.857 316 A CB 0.726 19.715 19.000 -0.019 0.000 1.531 316 A HN 1.125 nan 8.150 nan 0.000 0.541 317 S N -2.157 113.518 115.700 -0.040 0.000 2.632 317 S HA 0.691 5.173 4.470 0.020 0.000 0.289 317 S C -0.972 173.590 174.600 -0.063 0.000 1.115 317 S CA -0.053 58.113 58.200 -0.058 0.000 0.889 317 S CB 1.760 64.923 63.200 -0.063 0.000 1.116 317 S HN 1.565 nan 8.310 nan 0.000 0.486 318 V N -0.459 119.402 119.914 -0.088 0.000 2.971 318 V HA 0.713 4.845 4.120 0.020 0.000 0.309 318 V C -1.133 174.892 176.094 -0.115 0.000 1.130 318 V CA -1.008 61.239 62.300 -0.089 0.000 0.964 318 V CB 1.786 33.555 31.823 -0.089 0.000 1.029 318 V HN 0.812 nan 8.190 nan 0.000 0.427 319 K N 3.084 123.435 120.400 -0.081 0.000 2.265 319 K HA 0.730 5.062 4.320 0.020 0.000 0.267 319 K C -1.284 175.311 176.600 -0.008 0.000 0.994 319 K CA -0.646 55.601 56.287 -0.066 0.000 0.860 319 K CB 1.333 33.798 32.500 -0.059 0.000 1.099 319 K HN 0.824 nan 8.250 nan 0.000 0.448 320 L N 3.301 124.496 121.223 -0.047 0.000 2.309 320 L HA 0.419 4.771 4.340 0.020 0.000 0.282 320 L C -0.002 176.986 176.870 0.197 0.000 1.036 320 L CA -0.690 54.169 54.840 0.031 0.000 0.806 320 L CB 1.744 43.751 42.059 -0.087 0.000 1.220 320 L HN 0.726 nan 8.230 nan 0.000 0.429 321 S N 1.422 117.266 115.700 0.240 0.000 2.566 321 S HA 0.655 5.137 4.470 0.020 0.000 0.298 321 S C -0.811 173.872 174.600 0.140 0.000 1.083 321 S CA -0.795 57.484 58.200 0.133 0.000 0.978 321 S CB 2.042 65.278 63.200 0.060 0.000 1.073 321 S HN 0.764 nan 8.310 nan 0.000 0.491 322 c N 3.550 122.157 118.600 0.011 0.000 2.679 322 c HA 0.605 5.187 4.570 0.020 0.000 0.354 322 c C -0.832 173.197 174.090 -0.102 0.000 1.067 322 c CA -0.533 55.774 56.329 -0.036 0.000 1.317 322 c CB 0.039 42.469 42.510 -0.133 0.000 1.843 322 c HN 1.026 nan 8.230 nan 0.000 0.459 323 K N 4.232 124.576 120.400 -0.094 0.000 2.234 323 K HA 0.676 5.008 4.320 0.020 0.000 0.277 323 K C 0.091 176.637 176.600 -0.090 0.000 1.038 323 K CA 0.050 56.256 56.287 -0.136 0.000 0.888 323 K CB 1.550 33.980 32.500 -0.117 0.000 1.091 323 K HN 0.903 nan 8.250 nan 0.000 0.467 324 A N 2.489 125.229 122.820 -0.133 0.000 2.303 324 A HA 0.610 4.942 4.320 0.020 0.000 0.317 324 A C -0.585 176.898 177.584 -0.169 0.000 1.149 324 A CA -0.434 51.576 52.037 -0.044 0.000 0.822 324 A CB 0.785 19.828 19.000 0.072 0.000 1.131 324 A HN 0.780 nan 8.150 nan 0.000 0.493 325 S N -0.486 115.161 115.700 -0.088 0.000 2.596 325 S HA 0.697 5.179 4.470 0.020 0.000 0.270 325 S C 0.338 174.924 174.600 -0.024 0.000 1.155 325 S CA 0.050 58.177 58.200 -0.121 0.000 0.827 325 S CB 1.030 64.184 63.200 -0.076 0.000 1.130 325 S HN 2.601 nan 8.310 nan 0.000 0.467 326 G N 0.120 108.895 108.800 -0.043 0.000 2.143 326 G HA2 -0.091 3.880 3.960 0.020 0.000 0.248 326 G HA3 -0.091 3.880 3.960 0.020 0.000 0.248 326 G C -0.290 174.688 174.900 0.130 0.000 0.991 326 G CA 1.174 46.290 45.100 0.026 0.000 0.689 326 G HN 2.172 nan 8.290 nan 0.000 0.522 327 Y N -3.667 116.614 120.300 -0.032 0.000 2.779 327 Y HA 0.661 5.221 4.550 0.017 0.000 0.340 327 Y C -0.159 175.801 175.900 0.101 0.000 1.252 327 Y CA -0.863 57.244 58.100 0.012 0.000 1.072 327 Y CB 0.233 38.641 38.460 -0.086 0.000 1.343 327 Y HN 0.156 nan 8.280 nan 0.000 0.450 328 T N 3.731 118.420 114.554 0.225 0.000 2.992 328 T HA 0.096 4.458 4.350 0.020 0.000 0.299 328 T C 0.608 175.459 174.700 0.252 0.000 1.027 328 T CA -0.125 62.079 62.100 0.174 0.000 1.001 328 T CB -0.541 68.464 68.868 0.227 0.000 1.005 328 T HN 0.604 nan 8.240 nan 0.000 0.599 329 F N 3.872 123.689 119.950 -0.222 0.000 2.106 329 F HA -0.281 4.261 4.527 0.024 0.000 0.299 329 F C 2.397 178.308 175.800 0.185 0.000 1.082 329 F CA 2.394 60.319 58.000 -0.124 0.000 1.244 329 F CB -0.699 38.205 39.000 -0.161 0.000 0.997 329 F HN 0.549 nan 8.300 nan 0.000 0.486 330 T N -2.840 111.773 114.554 0.097 0.000 3.148 330 T HA 0.041 4.403 4.350 0.020 0.000 0.253 330 T C 1.472 176.273 174.700 0.168 0.000 1.134 330 T CA 0.563 62.676 62.100 0.021 0.000 1.051 330 T CB -0.759 68.147 68.868 0.065 0.000 0.959 330 T HN 0.345 nan 8.240 nan 0.000 0.525 331 S N -0.272 115.601 115.700 0.287 0.000 2.614 331 S HA 0.402 4.884 4.470 0.020 0.000 0.230 331 S C -0.563 174.178 174.600 0.235 0.000 0.952 331 S CA -0.833 57.513 58.200 0.244 0.000 0.949 331 S CB -0.581 62.711 63.200 0.152 0.000 0.786 331 S HN 0.541 nan 8.310 nan 0.000 0.478 332 Y N -1.194 119.301 120.300 0.325 0.000 2.581 332 Y HA 0.539 5.099 4.550 0.017 0.000 0.337 332 Y C -0.922 175.178 175.900 0.333 0.000 1.108 332 Y CA -1.599 56.663 58.100 0.269 0.000 1.033 332 Y CB 0.555 39.121 38.460 0.177 0.000 1.318 332 Y HN 0.123 nan 8.280 nan 0.000 0.459 333 W N 2.167 123.564 121.300 0.161 0.000 2.359 333 W HA 0.648 5.347 4.660 0.065 0.000 0.344 333 W C -0.392 176.145 176.519 0.029 0.000 1.170 333 W CA -1.282 56.064 57.345 0.001 0.000 1.296 333 W CB 1.009 30.405 29.460 -0.106 0.000 1.197 333 W HN 0.312 nan 8.180 nan 0.000 0.618 334 M N 2.521 122.163 119.600 0.070 0.000 2.253 334 M HA 0.321 4.813 4.480 0.020 0.000 0.314 334 M C -0.956 175.269 176.300 -0.126 0.000 1.019 334 M CA -0.135 55.169 55.300 0.007 0.000 0.932 334 M CB 0.974 33.571 32.600 -0.005 0.000 1.606 334 M HN 0.318 nan 8.290 nan 0.000 0.430 335 H N 2.314 121.419 119.070 0.058 0.000 2.573 335 H HA 0.443 5.015 4.556 0.027 0.000 0.351 335 H C -1.537 173.707 175.328 -0.139 0.000 1.163 335 H CA -0.208 55.913 56.048 0.121 0.000 1.205 335 H CB 1.342 31.324 29.762 0.366 0.000 1.605 335 H HN 0.715 nan 8.280 nan 0.000 0.525 336 W N 1.105 122.440 121.300 0.058 0.000 2.632 336 W HA 0.488 5.156 4.660 0.013 0.000 0.328 336 W C -0.826 175.689 176.519 -0.007 0.000 1.044 336 W CA -0.460 56.888 57.345 0.005 0.000 1.225 336 W CB 1.644 31.055 29.460 -0.080 0.000 1.396 336 W HN 0.136 nan 8.180 nan 0.000 0.499 337 V N 2.945 123.057 119.914 0.330 0.000 2.789 337 V HA 0.427 4.559 4.120 0.020 0.000 0.311 337 V C -0.584 175.693 176.094 0.305 0.000 1.073 337 V CA -1.592 60.882 62.300 0.290 0.000 0.921 337 V CB 1.932 33.955 31.823 0.334 0.000 1.009 337 V HN 0.408 nan 8.190 nan 0.000 0.426 338 K N 2.997 123.481 120.400 0.139 0.000 2.206 338 K HA 0.592 4.924 4.320 0.020 0.000 0.264 338 K C -0.786 175.829 176.600 0.026 0.000 0.967 338 K CA -0.515 55.730 56.287 -0.071 0.000 0.844 338 K CB 1.485 33.919 32.500 -0.111 0.000 1.099 338 K HN 0.768 nan 8.250 nan 0.000 0.441 339 Q N 4.176 123.958 119.800 -0.030 0.000 2.320 339 Q HA 0.290 4.641 4.340 0.020 0.000 0.268 339 Q C -1.300 174.682 176.000 -0.031 0.000 1.023 339 Q CA -0.739 55.092 55.803 0.047 0.000 0.744 339 Q CB 1.357 30.216 28.738 0.200 0.000 1.246 339 Q HN 0.543 nan 8.270 nan 0.000 0.462 340 R N 3.452 123.947 120.500 -0.008 0.000 2.540 340 R HA 0.486 4.838 4.340 0.020 0.000 0.287 340 R C -2.398 173.907 176.300 0.009 0.000 0.980 340 R CA -1.918 54.178 56.100 -0.007 0.000 0.966 340 R CB 1.084 31.392 30.300 0.014 0.000 1.106 340 R HN 0.462 nan 8.270 nan 0.000 0.480 341 P HA -0.117 nan 4.420 nan 0.000 0.264 341 P C 0.452 177.759 177.300 0.011 0.000 1.173 341 P CA 1.152 64.258 63.100 0.010 0.000 0.761 341 P CB 0.432 32.139 31.700 0.011 0.000 0.794 342 G N 1.228 110.033 108.800 0.007 0.000 2.230 342 G HA2 -0.338 3.634 3.960 0.020 0.000 0.270 342 G HA3 -0.338 3.634 3.960 0.020 0.000 0.270 342 G C 0.514 175.417 174.900 0.005 0.000 0.987 342 G CA 0.716 45.818 45.100 0.004 0.000 0.664 342 G HN 0.721 nan 8.290 nan 0.000 0.539 343 R N -0.529 119.977 120.500 0.009 0.000 2.944 343 R HA 0.645 4.997 4.340 0.020 0.000 0.233 343 R C 1.185 177.490 176.300 0.008 0.000 1.346 343 R CA -0.002 56.106 56.100 0.013 0.000 1.082 343 R CB 0.634 30.950 30.300 0.026 0.000 1.434 343 R HN 0.195 nan 8.270 nan 0.000 0.510 344 G N 0.302 109.109 108.800 0.012 0.000 2.849 344 G HA2 0.360 4.332 3.960 0.020 0.000 0.174 344 G HA3 0.360 4.332 3.960 0.020 0.000 0.174 344 G C -0.660 174.259 174.900 0.031 0.000 1.370 344 G CA -0.832 44.270 45.100 0.003 0.000 1.040 344 G HN 0.363 nan 8.290 nan 0.000 0.582 345 L N 0.360 121.602 121.223 0.031 0.000 2.350 345 L HA 0.476 4.828 4.340 0.020 0.000 0.275 345 L C -0.248 176.699 176.870 0.128 0.000 1.099 345 L CA -0.173 54.712 54.840 0.075 0.000 0.808 345 L CB 1.200 43.286 42.059 0.044 0.000 1.149 345 L HN 0.441 nan 8.230 nan 0.000 0.442 346 E N 1.610 121.919 120.200 0.182 0.000 2.224 346 E HA 0.167 4.529 4.350 0.020 0.000 0.265 346 E C -1.586 175.203 176.600 0.315 0.000 0.878 346 E CA -0.692 55.873 56.400 0.276 0.000 0.759 346 E CB 2.292 32.193 29.700 0.336 0.000 1.164 346 E HN 0.416 nan 8.360 nan 0.000 0.414 347 W N 4.909 126.311 121.300 0.169 0.000 2.287 347 W HA 0.257 4.922 4.660 0.009 0.000 0.313 347 W C -0.044 176.592 176.519 0.197 0.000 1.267 347 W CA -0.020 57.413 57.345 0.147 0.000 1.201 347 W CB 0.439 29.974 29.460 0.125 0.000 1.196 347 W HN 0.648 nan 8.180 nan 0.000 0.536 348 I N 3.926 124.210 120.570 -0.478 0.000 2.685 348 I HA 0.361 4.543 4.170 0.020 0.000 0.251 348 I C 1.404 177.037 176.117 -0.806 0.000 1.102 348 I CA 1.017 61.957 61.300 -0.600 0.000 1.442 348 I CB -0.230 37.450 38.000 -0.533 0.000 1.194 348 I HN 0.577 nan 8.210 nan 0.000 0.448 349 G N 0.231 108.298 108.800 -1.223 0.000 2.321 349 G HA2 0.494 4.466 3.960 0.020 0.000 0.296 349 G HA3 0.494 4.466 3.960 0.020 0.000 0.296 349 G C -1.706 172.877 174.900 -0.529 0.000 1.287 349 G CA -0.777 43.602 45.100 -1.202 0.000 0.846 349 G HN 0.234 nan 8.290 nan 0.000 0.508 350 R N -1.469 118.835 120.500 -0.327 0.000 2.799 350 R HA 0.879 5.231 4.340 0.020 0.000 0.270 350 R C -1.556 174.499 176.300 -0.408 0.000 1.010 350 R CA -0.909 55.028 56.100 -0.270 0.000 0.916 350 R CB 1.741 31.910 30.300 -0.218 0.000 1.228 350 R HN 0.985 nan 8.270 nan 0.000 0.469 351 I N 0.879 121.193 120.570 -0.426 0.000 2.607 351 I HA 0.330 4.512 4.170 0.020 0.000 0.290 351 I C -1.506 174.232 176.117 -0.630 0.000 1.129 351 I CA -0.710 60.322 61.300 -0.447 0.000 1.042 351 I CB 2.317 40.191 38.000 -0.209 0.000 1.242 351 I HN 0.823 nan 8.210 nan 0.000 0.421 352 D N 9.264 129.202 120.400 -0.770 0.000 2.347 352 D HA 0.311 4.963 4.640 0.020 0.000 0.235 352 D C -1.823 174.273 176.300 -0.339 0.000 1.149 352 D CA -2.440 51.103 54.000 -0.761 0.000 0.850 352 D CB 1.705 42.037 40.800 -0.780 0.000 1.061 352 D HN 0.243 nan 8.370 nan 0.000 0.487 353 P HA -0.114 nan 4.420 nan 0.000 0.220 353 P C 0.974 178.196 177.300 -0.130 0.000 1.148 353 P CA 0.830 63.765 63.100 -0.276 0.000 0.803 353 P CB 0.315 31.585 31.700 -0.716 0.000 0.782 354 N N -0.028 118.628 118.700 -0.073 0.000 2.396 354 N HA -0.093 4.659 4.740 0.020 0.000 0.180 354 N C 1.540 177.055 175.510 0.008 0.000 1.028 354 N CA 1.357 54.411 53.050 0.007 0.000 0.893 354 N CB 0.028 38.557 38.487 0.070 0.000 0.967 354 N HN 0.086 nan 8.380 nan 0.000 0.440 355 S N -2.589 113.095 115.700 -0.028 0.000 2.589 355 S HA 0.305 4.787 4.470 0.020 0.000 0.235 355 S C 1.389 175.962 174.600 -0.045 0.000 1.051 355 S CA 0.330 58.516 58.200 -0.022 0.000 0.978 355 S CB 0.375 63.567 63.200 -0.014 0.000 0.929 355 S HN 0.344 nan 8.310 nan 0.000 0.523 356 G N 1.083 109.836 108.800 -0.079 0.000 2.168 356 G HA2 -0.130 3.842 3.960 0.020 0.000 0.263 356 G HA3 -0.130 3.842 3.960 0.020 0.000 0.263 356 G C 0.486 175.321 174.900 -0.108 0.000 0.977 356 G CA -0.010 45.047 45.100 -0.072 0.000 0.659 356 G HN 1.206 nan 8.290 nan 0.000 0.533 357 G N 0.160 108.868 108.800 -0.153 0.000 2.406 357 G HA2 0.641 4.613 3.960 0.020 0.000 0.251 357 G HA3 0.641 4.613 3.960 0.020 0.000 0.251 357 G C 0.331 175.067 174.900 -0.274 0.000 1.271 357 G CA 1.001 45.999 45.100 -0.169 0.000 0.859 357 G HN 1.366 nan 8.290 nan 0.000 0.540 358 T N -2.410 112.014 114.554 -0.217 0.000 2.907 358 T HA 0.865 5.226 4.350 0.020 0.000 0.292 358 T C -0.442 174.115 174.700 -0.240 0.000 1.043 358 T CA -0.641 61.263 62.100 -0.327 0.000 1.003 358 T CB 1.980 70.616 68.868 -0.386 0.000 1.084 358 T HN 0.912 nan 8.240 nan 0.000 0.483 359 K N 1.334 121.538 120.400 -0.327 0.000 2.507 359 K HA 0.660 4.992 4.320 0.020 0.000 0.252 359 K C -1.787 174.680 176.600 -0.222 0.000 0.943 359 K CA -0.939 55.292 56.287 -0.094 0.000 0.808 359 K CB 1.080 33.628 32.500 0.080 0.000 1.142 359 K HN 0.744 nan 8.250 nan 0.000 0.426 360 Y N 0.859 121.164 120.300 0.007 0.000 2.509 360 Y HA 0.434 4.968 4.550 -0.027 0.000 0.341 360 Y C 0.709 176.643 175.900 0.056 0.000 1.038 360 Y CA -1.206 56.852 58.100 -0.070 0.000 1.089 360 Y CB 2.139 40.585 38.460 -0.023 0.000 1.241 360 Y HN 0.757 nan 8.280 nan 0.000 0.468 361 N N 1.924 120.745 118.700 0.202 0.000 2.452 361 N HA 0.003 4.755 4.740 0.020 0.000 0.266 361 N C 0.996 176.671 175.510 0.275 0.000 1.209 361 N CA 0.939 54.205 53.050 0.360 0.000 0.929 361 N CB 1.201 39.989 38.487 0.500 0.000 1.063 361 N HN 0.991 nan 8.380 nan 0.000 0.472 362 E N 4.377 124.699 120.200 0.204 0.000 2.208 362 E HA -0.282 4.080 4.350 0.020 0.000 0.202 362 E C 1.622 178.229 176.600 0.011 0.000 1.014 362 E CA 1.926 58.387 56.400 0.101 0.000 0.819 362 E CB -0.576 29.173 29.700 0.082 0.000 0.735 362 E HN 0.820 nan 8.360 nan 0.000 0.469 363 K N -1.586 118.783 120.400 -0.051 0.000 2.147 363 K HA -0.066 4.266 4.320 0.020 0.000 0.205 363 K C 1.174 177.525 176.600 -0.415 0.000 1.049 363 K CA 1.562 57.674 56.287 -0.292 0.000 0.936 363 K CB -0.196 31.995 32.500 -0.514 0.000 0.722 363 K HN 0.457 nan 8.250 nan 0.000 0.446 364 F N 0.269 120.235 119.950 0.026 0.000 2.695 364 F HA 0.163 4.698 4.527 0.012 0.000 0.303 364 F C 2.234 177.967 175.800 -0.112 0.000 1.091 364 F CA 0.476 58.471 58.000 -0.009 0.000 1.300 364 F CB 0.041 39.062 39.000 0.034 0.000 1.071 364 F HN -0.020 nan 8.300 nan 0.000 0.578 365 K N -0.184 120.204 120.400 -0.019 0.000 2.074 365 K HA -0.123 4.209 4.320 0.020 0.000 0.209 365 K C 1.793 178.247 176.600 -0.243 0.000 1.048 365 K CA 2.063 58.210 56.287 -0.234 0.000 0.926 365 K CB -1.253 31.165 32.500 -0.136 0.000 0.713 365 K HN 0.229 nan 8.250 nan 0.000 0.444 366 S N -0.404 115.218 115.700 -0.129 0.000 2.618 366 S HA 0.253 4.735 4.470 0.020 0.000 0.242 366 S C 1.063 175.617 174.600 -0.077 0.000 0.972 366 S CA 0.388 58.523 58.200 -0.109 0.000 1.004 366 S CB 0.265 63.418 63.200 -0.077 0.000 0.778 366 S HN 0.589 nan 8.310 nan 0.000 0.459 367 K N 1.319 121.679 120.400 -0.066 0.000 2.606 367 K HA 0.493 4.825 4.320 0.020 0.000 0.199 367 K C 0.256 176.829 176.600 -0.044 0.000 1.403 367 K CA 0.499 56.783 56.287 -0.004 0.000 1.011 367 K CB 0.340 32.921 32.500 0.136 0.000 1.623 367 K HN 0.163 nan 8.250 nan 0.000 0.512 368 A N 0.057 122.840 122.820 -0.062 0.000 2.337 368 A HA 0.729 5.061 4.320 0.020 0.000 0.331 368 A C -1.100 176.423 177.584 -0.102 0.000 1.137 368 A CA -0.457 51.529 52.037 -0.085 0.000 0.807 368 A CB 1.474 20.456 19.000 -0.032 0.000 1.250 368 A HN 0.144 nan 8.150 nan 0.000 0.468 369 T N 2.255 116.788 114.554 -0.035 0.000 3.031 369 T HA 0.457 4.819 4.350 0.020 0.000 0.305 369 T C -0.753 173.956 174.700 0.014 0.000 0.985 369 T CA -0.225 61.911 62.100 0.060 0.000 1.008 369 T CB 0.507 69.355 68.868 -0.034 0.000 1.005 369 T HN 0.476 nan 8.240 nan 0.000 0.444 370 L N 4.078 125.354 121.223 0.088 0.000 2.289 370 L HA 0.758 5.110 4.340 0.020 0.000 0.285 370 L C 0.732 177.602 176.870 0.000 0.000 1.049 370 L CA -0.650 54.141 54.840 -0.083 0.000 0.804 370 L CB 1.241 43.169 42.059 -0.218 0.000 1.195 370 L HN 0.790 nan 8.230 nan 0.000 0.428 371 T N 0.104 114.695 114.554 0.063 0.000 2.841 371 T HA 0.782 5.144 4.350 0.020 0.000 0.296 371 T C -0.515 174.337 174.700 0.253 0.000 1.166 371 T CA -0.719 61.455 62.100 0.123 0.000 1.007 371 T CB 2.124 71.053 68.868 0.102 0.000 1.253 371 T HN 0.455 nan 8.240 nan 0.000 0.511 372 V N -1.839 118.229 119.914 0.256 0.000 3.160 372 V HA 0.899 5.031 4.120 0.020 0.000 0.310 372 V C -1.731 174.555 176.094 0.319 0.000 1.181 372 V CA -1.046 61.456 62.300 0.337 0.000 1.047 372 V CB 1.940 33.963 31.823 0.334 0.000 1.068 372 V HN 1.155 nan 8.190 nan 0.000 0.441 373 D N 0.066 120.656 120.400 0.316 0.000 2.375 373 D HA 0.399 5.051 4.640 0.020 0.000 0.259 373 D C 0.751 177.147 176.300 0.160 0.000 1.235 373 D CA -0.425 53.706 54.000 0.219 0.000 0.924 373 D CB 1.564 42.504 40.800 0.234 0.000 1.143 373 D HN 0.616 nan 8.370 nan 0.000 0.529 374 K N 2.149 122.686 120.400 0.229 0.000 2.059 374 K HA -0.132 4.200 4.320 0.020 0.000 0.212 374 K C -0.861 175.800 176.600 0.101 0.000 1.050 374 K CA 1.674 58.130 56.287 0.282 0.000 0.927 374 K CB -0.524 32.100 32.500 0.206 0.000 0.714 374 K HN 0.400 nan 8.250 nan 0.000 0.447 375 P HA -0.129 nan 4.420 nan 0.000 0.217 375 P C 1.127 178.391 177.300 -0.061 0.000 1.150 375 P CA 1.489 64.590 63.100 0.003 0.000 0.832 375 P CB 0.075 31.784 31.700 0.016 0.000 0.787 376 S N -1.511 114.140 115.700 -0.082 0.000 2.575 376 S HA 0.081 4.563 4.470 0.020 0.000 0.215 376 S C 0.739 175.154 174.600 -0.310 0.000 0.966 376 S CA 0.359 58.480 58.200 -0.132 0.000 0.911 376 S CB -1.306 61.860 63.200 -0.056 0.000 0.780 376 S HN 0.192 nan 8.310 nan 0.000 0.514 377 S N -0.487 114.906 115.700 -0.512 0.000 3.550 377 S HA -0.148 4.334 4.470 0.020 0.000 0.372 377 S C -0.063 173.815 174.600 -1.202 0.000 0.966 377 S CA 0.729 58.127 58.200 -1.336 0.000 1.229 377 S CB -2.862 59.760 63.200 -0.964 0.000 0.917 377 S HN 0.629 nan 8.310 nan 0.000 0.496 378 T N 1.399 115.523 114.554 -0.717 0.000 2.861 378 T HA 0.782 5.144 4.350 0.020 0.000 0.287 378 T C 0.039 174.604 174.700 -0.225 0.000 1.003 378 T CA -0.001 61.842 62.100 -0.430 0.000 0.977 378 T CB 1.846 70.467 68.868 -0.413 0.000 0.996 378 T HN 1.155 nan 8.240 nan 0.000 0.448 379 A N 2.792 125.543 122.820 -0.114 0.000 2.305 379 A HA 0.832 5.164 4.320 0.020 0.000 0.322 379 A C -1.495 176.086 177.584 -0.006 0.000 1.187 379 A CA -0.560 51.555 52.037 0.131 0.000 0.825 379 A CB 0.488 19.687 19.000 0.332 0.000 1.164 379 A HN 0.798 nan 8.150 nan 0.000 0.498 380 Y N 0.281 120.765 120.300 0.307 0.000 2.536 380 Y HA 0.681 5.240 4.550 0.014 0.000 0.347 380 Y C 0.004 175.746 175.900 -0.264 0.000 1.000 380 Y CA -0.684 57.471 58.100 0.090 0.000 1.051 380 Y CB 2.418 40.878 38.460 0.000 0.000 1.259 380 Y HN 0.711 nan 8.280 nan 0.000 0.468 381 M N 2.848 122.188 119.600 -0.433 0.000 2.263 381 M HA 0.377 4.869 4.480 0.020 0.000 0.295 381 M C -1.755 174.292 176.300 -0.421 0.000 1.028 381 M CA -0.418 54.440 55.300 -0.736 0.000 0.921 381 M CB 1.832 33.502 32.600 -1.551 0.000 1.601 381 M HN 0.759 nan 8.290 nan 0.000 0.440 382 Q N 4.398 124.023 119.800 -0.292 0.000 2.282 382 Q HA 0.641 4.992 4.340 0.020 0.000 0.260 382 Q C -1.943 173.923 176.000 -0.222 0.000 0.964 382 Q CA -0.623 55.051 55.803 -0.214 0.000 0.880 382 Q CB 1.770 30.419 28.738 -0.147 0.000 1.286 382 Q HN 0.800 nan 8.270 nan 0.000 0.445 383 L N 2.245 123.343 121.223 -0.208 0.000 2.356 383 L HA 0.455 4.807 4.340 0.020 0.000 0.277 383 L C -0.617 176.186 176.870 -0.112 0.000 0.996 383 L CA -0.547 54.188 54.840 -0.175 0.000 0.822 383 L CB 2.185 44.104 42.059 -0.234 0.000 1.256 383 L HN 0.591 nan 8.230 nan 0.000 0.413 384 S N 0.508 116.160 115.700 -0.081 0.000 2.617 384 S HA 0.324 4.805 4.470 0.020 0.000 0.283 384 S C 0.205 174.783 174.600 -0.037 0.000 1.189 384 S CA -0.656 57.508 58.200 -0.060 0.000 1.036 384 S CB 1.578 64.742 63.200 -0.061 0.000 1.014 384 S HN 0.649 nan 8.310 nan 0.000 0.522 385 S N 0.956 116.637 115.700 -0.031 0.000 3.292 385 S HA -0.149 4.333 4.470 0.020 0.000 0.360 385 S C 0.051 174.648 174.600 -0.006 0.000 0.930 385 S CA 0.023 58.212 58.200 -0.018 0.000 1.317 385 S CB -1.506 61.684 63.200 -0.017 0.000 0.920 385 S HN 0.550 nan 8.310 nan 0.000 0.540 386 L N 1.929 123.149 121.223 -0.006 0.000 2.455 386 L HA 0.290 4.642 4.340 0.020 0.000 0.272 386 L C 1.277 178.159 176.870 0.021 0.000 1.174 386 L CA 0.344 55.190 54.840 0.010 0.000 0.869 386 L CB 0.561 42.621 42.059 0.001 0.000 1.130 386 L HN 0.658 nan 8.230 nan 0.000 0.474 387 T N -2.220 112.356 114.554 0.037 0.000 2.724 387 T HA 0.227 4.589 4.350 0.020 0.000 0.274 387 T C 1.052 175.781 174.700 0.047 0.000 0.984 387 T CA -0.052 62.069 62.100 0.035 0.000 1.024 387 T CB 1.303 70.189 68.868 0.030 0.000 1.320 387 T HN 0.522 nan 8.240 nan 0.000 0.555 388 S N -0.055 115.669 115.700 0.040 0.000 2.399 388 S HA -0.176 4.306 4.470 0.020 0.000 0.231 388 S C 1.713 176.348 174.600 0.057 0.000 1.022 388 S CA 1.579 59.805 58.200 0.043 0.000 0.983 388 S CB -0.984 62.235 63.200 0.031 0.000 0.803 388 S HN 0.946 nan 8.310 nan 0.000 0.480 389 E N 1.371 121.609 120.200 0.062 0.000 2.418 389 E HA -0.091 4.271 4.350 0.020 0.000 0.197 389 E C 1.041 177.715 176.600 0.124 0.000 1.026 389 E CA 1.281 57.729 56.400 0.079 0.000 0.862 389 E CB -0.361 29.381 29.700 0.069 0.000 0.799 389 E HN 0.471 nan 8.360 nan 0.000 0.518 390 D N 0.354 120.835 120.400 0.135 0.000 2.348 390 D HA 0.041 4.693 4.640 0.020 0.000 0.211 390 D C -0.119 176.319 176.300 0.231 0.000 0.998 390 D CA 0.272 54.398 54.000 0.210 0.000 0.873 390 D CB 0.183 41.078 40.800 0.158 0.000 0.925 390 D HN 0.046 nan 8.370 nan 0.000 0.524 391 S N 0.728 116.512 115.700 0.139 0.000 2.498 391 S HA 0.478 4.960 4.470 0.020 0.000 0.281 391 S C 0.296 174.936 174.600 0.066 0.000 1.265 391 S CA -0.269 58.000 58.200 0.114 0.000 1.071 391 S CB 1.068 64.310 63.200 0.069 0.000 0.894 391 S HN 0.349 nan 8.310 nan 0.000 0.491 392 A N 3.127 125.970 122.820 0.039 0.000 2.415 392 A HA 0.582 4.914 4.320 0.020 0.000 0.294 392 A C -1.457 176.016 177.584 -0.185 0.000 1.019 392 A CA -0.782 51.171 52.037 -0.140 0.000 0.603 392 A CB 0.482 19.265 19.000 -0.362 0.000 1.382 392 A HN 0.529 nan 8.150 nan 0.000 0.483 393 V N 0.598 120.354 119.914 -0.264 0.000 2.427 393 V HA 0.544 4.676 4.120 0.020 0.000 0.286 393 V C -1.236 174.584 176.094 -0.457 0.000 1.034 393 V CA -0.160 61.979 62.300 -0.269 0.000 0.893 393 V CB 0.816 32.500 31.823 -0.232 0.000 0.982 393 V HN 0.659 nan 8.190 nan 0.000 0.452 394 Y N 3.943 124.119 120.300 -0.207 0.000 2.328 394 Y HA 0.633 5.194 4.550 0.019 0.000 0.336 394 Y C -0.431 175.389 175.900 -0.133 0.000 0.960 394 Y CA -0.608 57.472 58.100 -0.034 0.000 1.134 394 Y CB 1.380 39.902 38.460 0.102 0.000 1.166 394 Y HN 0.543 nan 8.280 nan 0.000 0.464 395 Y N 1.787 122.279 120.300 0.320 0.000 2.420 395 Y HA 0.587 5.147 4.550 0.018 0.000 0.334 395 Y C 0.284 176.131 175.900 -0.088 0.000 1.094 395 Y CA -1.418 56.794 58.100 0.186 0.000 1.126 395 Y CB 1.252 39.915 38.460 0.338 0.000 1.217 395 Y HN 0.677 nan 8.280 nan 0.000 0.462 396 c N 0.564 119.046 118.600 -0.196 0.000 2.435 396 c HA 1.025 5.606 4.570 0.020 0.000 0.333 396 c C -0.198 173.669 174.090 -0.372 0.000 1.202 396 c CA -0.840 55.049 56.329 -0.734 0.000 1.830 396 c CB 0.326 42.144 42.510 -1.153 0.000 2.326 396 c HN 1.049 nan 8.230 nan 0.000 0.507 397 A N 2.608 125.175 122.820 -0.420 0.000 2.547 397 A HA 0.780 5.111 4.320 0.020 0.000 0.297 397 A C -0.793 176.719 177.584 -0.120 0.000 1.056 397 A CA -0.560 51.182 52.037 -0.492 0.000 0.688 397 A CB 1.091 19.333 19.000 -1.264 0.000 1.282 397 A HN 1.013 nan 8.150 nan 0.000 0.400 398 R N 1.039 121.494 120.500 -0.075 0.000 2.308 398 R HA 0.462 4.814 4.340 0.020 0.000 0.305 398 R C -1.692 174.750 176.300 0.237 0.000 1.053 398 R CA -0.197 55.951 56.100 0.081 0.000 0.957 398 R CB 0.610 30.857 30.300 -0.087 0.000 1.022 398 R HN 0.717 nan 8.270 nan 0.000 0.461 399 Y N 3.148 123.565 120.300 0.195 0.000 2.331 399 Y HA 0.137 4.698 4.550 0.019 0.000 0.334 399 Y C -0.551 175.439 175.900 0.151 0.000 0.960 399 Y CA -1.361 56.766 58.100 0.044 0.000 1.130 399 Y CB 1.446 39.886 38.460 -0.034 0.000 1.164 399 Y HN 0.577 nan 8.280 nan 0.000 0.458 400 D N 4.783 124.934 120.400 -0.415 0.000 2.671 400 D HA -0.087 4.565 4.640 0.020 0.000 0.228 400 D C 0.759 176.551 176.300 -0.847 0.000 1.102 400 D CA 0.341 54.125 54.000 -0.360 0.000 1.044 400 D CB -0.466 40.179 40.800 -0.257 0.000 1.113 400 D HN 0.687 nan 8.370 nan 0.000 0.480 401 Y N 1.703 121.456 120.300 -0.912 0.000 2.403 401 Y HA -0.203 4.368 4.550 0.036 0.000 0.291 401 Y C 0.439 175.743 175.900 -0.994 0.000 1.143 401 Y CA 1.586 59.064 58.100 -1.037 0.000 1.257 401 Y CB -0.060 37.525 38.460 -1.458 0.000 0.984 401 Y HN 0.315 nan 8.280 nan 0.000 0.550 402 Y N -1.506 118.441 120.300 -0.590 0.000 2.442 402 Y HA 0.358 4.918 4.550 0.016 0.000 0.250 402 Y C 1.746 177.372 175.900 -0.457 0.000 1.113 402 Y CA -0.064 57.713 58.100 -0.539 0.000 1.273 402 Y CB -0.276 37.951 38.460 -0.388 0.000 1.138 402 Y HN -0.015 nan 8.280 nan 0.000 0.522 403 G N -0.638 107.936 108.800 -0.376 0.000 3.182 403 G HA2 0.089 4.061 3.960 0.020 0.000 0.167 403 G HA3 0.089 4.061 3.960 0.020 0.000 0.167 403 G C 0.825 175.450 174.900 -0.458 0.000 1.537 403 G CA -0.103 44.786 45.100 -0.352 0.000 1.046 403 G HN 0.054 nan 8.290 nan 0.000 0.580 404 S N 0.312 115.656 115.700 -0.593 0.000 2.720 404 S HA 0.200 4.682 4.470 0.020 0.000 0.222 404 S C 0.967 175.129 174.600 -0.730 0.000 0.958 404 S CA 0.799 58.598 58.200 -0.669 0.000 0.943 404 S CB -0.181 62.506 63.200 -0.855 0.000 0.779 404 S HN 0.630 nan 8.310 nan 0.000 0.526 405 S N 1.336 116.578 115.700 -0.763 0.000 3.706 405 S HA -0.159 4.323 4.470 0.020 0.000 0.363 405 S C -0.546 173.812 174.600 -0.403 0.000 0.999 405 S CA 0.709 58.501 58.200 -0.680 0.000 1.143 405 S CB -1.583 61.468 63.200 -0.248 0.000 0.902 405 S HN 0.747 nan 8.310 nan 0.000 0.476 406 Y N -2.483 117.559 120.300 -0.430 0.000 2.499 406 Y HA 0.795 5.356 4.550 0.019 0.000 0.347 406 Y C -0.377 175.479 175.900 -0.074 0.000 0.987 406 Y CA -2.763 55.280 58.100 -0.095 0.000 1.044 406 Y CB 0.308 38.767 38.460 -0.000 0.000 1.245 406 Y HN 0.016 nan 8.280 nan 0.000 0.461 407 F N 3.339 123.583 119.950 0.489 0.000 2.567 407 F HA 0.190 4.726 4.527 0.015 0.000 0.352 407 F C 0.707 176.626 175.800 0.197 0.000 1.229 407 F CA -0.523 57.656 58.000 0.298 0.000 1.228 407 F CB -0.005 39.146 39.000 0.250 0.000 1.568 407 F HN 0.641 nan 8.300 nan 0.000 0.634 408 D N 0.364 120.868 120.400 0.172 0.000 2.201 408 D HA -0.098 4.554 4.640 0.020 0.000 0.209 408 D C -0.054 176.093 176.300 -0.255 0.000 0.961 408 D CA 0.904 54.807 54.000 -0.162 0.000 0.861 408 D CB -0.349 40.195 40.800 -0.426 0.000 0.997 408 D HN 0.261 nan 8.370 nan 0.000 0.486 409 Y N -1.173 119.138 120.300 0.018 0.000 2.393 409 Y HA 0.456 5.017 4.550 0.018 0.000 0.341 409 Y C -0.748 175.170 175.900 0.030 0.000 0.988 409 Y CA -1.077 57.057 58.100 0.057 0.000 1.078 409 Y CB 1.546 39.960 38.460 -0.078 0.000 1.203 409 Y HN -0.187 nan 8.280 nan 0.000 0.453 410 W N 1.008 122.382 121.300 0.123 0.000 2.819 410 W HA 0.650 5.325 4.660 0.026 0.000 0.337 410 W C 0.312 176.900 176.519 0.114 0.000 1.077 410 W CA -1.131 56.267 57.345 0.088 0.000 1.226 410 W CB 1.590 31.053 29.460 0.004 0.000 1.419 410 W HN 0.701 nan 8.180 nan 0.000 0.502 411 G N 0.699 109.680 108.800 0.303 0.000 2.684 411 G HA2 0.079 4.051 3.960 0.020 0.000 0.255 411 G HA3 0.079 4.051 3.960 0.020 0.000 0.255 411 G C 0.330 175.432 174.900 0.336 0.000 1.219 411 G CA -0.336 44.903 45.100 0.232 0.000 0.901 411 G HN 0.615 nan 8.290 nan 0.000 0.548 412 Q N -0.431 119.504 119.800 0.225 0.000 2.432 412 Q HA 0.216 4.568 4.340 0.020 0.000 0.205 412 Q C 1.196 177.305 176.000 0.182 0.000 0.945 412 Q CA 0.636 56.572 55.803 0.220 0.000 0.924 412 Q CB 0.253 29.069 28.738 0.129 0.000 1.016 412 Q HN 1.015 nan 8.270 nan 0.000 0.503 413 G N 0.948 109.782 108.800 0.056 0.000 2.777 413 G HA2 -0.173 3.799 3.960 0.020 0.000 0.686 413 G HA3 -0.173 3.799 3.960 0.020 0.000 0.686 413 G C -0.583 174.239 174.900 -0.131 0.000 1.177 413 G CA -0.583 44.327 45.100 -0.317 0.000 0.775 413 G HN 0.050 nan 8.290 nan 0.000 0.613 414 T N 2.315 116.829 114.554 -0.067 0.000 2.758 414 T HA 0.610 4.972 4.350 0.020 0.000 0.285 414 T C 0.519 175.251 174.700 0.052 0.000 0.981 414 T CA -0.064 62.055 62.100 0.032 0.000 0.965 414 T CB 1.352 70.281 68.868 0.102 0.000 0.927 414 T HN 0.754 nan 8.240 nan 0.000 0.448 415 T N 3.614 118.188 114.554 0.033 0.000 2.723 415 T HA 0.336 4.698 4.350 0.020 0.000 0.297 415 T C 0.276 175.031 174.700 0.092 0.000 0.925 415 T CA -0.408 61.721 62.100 0.048 0.000 1.030 415 T CB 0.271 69.152 68.868 0.022 0.000 0.905 415 T HN 0.301 nan 8.240 nan 0.000 0.502 416 V N 4.583 124.594 119.914 0.163 0.000 2.407 416 V HA 0.429 4.561 4.120 0.020 0.000 0.278 416 V C 0.435 176.598 176.094 0.116 0.000 1.037 416 V CA -0.507 61.883 62.300 0.149 0.000 0.900 416 V CB 1.619 33.573 31.823 0.218 0.000 0.983 416 V HN 0.905 nan 8.190 nan 0.000 0.459 417 T N 4.541 119.139 114.554 0.073 0.000 2.847 417 T HA 0.455 4.817 4.350 0.020 0.000 0.291 417 T C -0.418 174.309 174.700 0.044 0.000 0.998 417 T CA -0.318 61.815 62.100 0.055 0.000 0.967 417 T CB 1.425 70.317 68.868 0.040 0.000 0.954 417 T HN 0.314 nan 8.240 nan 0.000 0.441 418 V N 3.259 123.201 119.914 0.046 0.000 2.439 418 V HA 0.813 4.945 4.120 0.020 0.000 0.282 418 V C 0.205 176.315 176.094 0.026 0.000 1.039 418 V CA -0.342 61.979 62.300 0.034 0.000 0.913 418 V CB 1.507 33.353 31.823 0.038 0.000 0.983 418 V HN 0.909 nan 8.190 nan 0.000 0.460 419 S N 3.218 118.930 115.700 0.020 0.000 2.542 419 S HA 0.580 5.062 4.470 0.020 0.000 0.276 419 S C -0.346 174.261 174.600 0.012 0.000 1.148 419 S CA -0.228 57.981 58.200 0.016 0.000 0.886 419 S CB 1.929 65.138 63.200 0.016 0.000 1.109 419 S HN 0.976 nan 8.310 nan 0.000 0.458 420 S N 0.000 115.706 115.700 0.010 0.000 2.498 420 S HA 0.000 4.482 4.470 0.020 0.000 0.327 420 S CA 0.000 58.204 58.200 0.007 0.000 1.107 420 S CB 0.000 63.203 63.200 0.006 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517