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 1ys3_1_C DATA FIRST_RESID 300 DATA SEQUENCE DHVPVDITDL LDRAAHDAAR IYPDLDVSLV PSPTCIIVGL PAGLRLAVDN DATA SEQUENCE AIANAVKHGG ATLVQLSAVS SRAGVEIAID DNGSGVPEGE RQVVFERFSX DATA SEQUENCE XXXXXXXXXX LGLALVAQQA QLHGGTASLE NSPLGGARLV LRLPGPS 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 300 D HA 0.000 nan 4.640 nan 0.000 0.175 300 D C 0.000 176.422 176.300 0.203 0.000 2.045 300 D CA 0.000 54.088 54.000 0.147 0.000 0.868 300 D CB 0.000 40.840 40.800 0.067 0.000 0.688 301 H N 0.749 119.809 119.070 -0.017 0.000 2.582 301 H HA 0.608 5.144 4.556 -0.034 0.000 0.345 301 H C 0.102 175.438 175.328 0.012 0.000 1.104 301 H CA -0.623 55.422 56.048 -0.005 0.000 1.390 301 H CB 1.528 31.274 29.762 -0.027 0.000 1.461 301 H HN 0.253 nan 8.280 nan 0.000 0.551 302 V N 0.385 120.361 119.914 0.104 0.000 3.114 302 V HA 0.409 4.507 4.120 -0.036 0.000 0.308 302 V C -2.928 173.198 176.094 0.054 0.000 1.168 302 V CA -2.914 59.425 62.300 0.066 0.000 1.015 302 V CB 1.930 33.779 31.823 0.042 0.000 1.050 302 V HN 0.520 nan 8.190 nan 0.000 0.433 303 P HA 0.329 nan 4.420 nan 0.000 0.264 303 P C -0.853 176.463 177.300 0.026 0.000 1.193 303 P CA 0.208 63.329 63.100 0.035 0.000 0.763 303 P CB 0.761 32.477 31.700 0.027 0.000 0.810 304 V N 3.388 123.316 119.914 0.023 0.000 2.525 304 V HA 0.181 4.280 4.120 -0.036 0.000 0.299 304 V C -0.158 175.941 176.094 0.008 0.000 1.034 304 V CA -0.604 61.703 62.300 0.012 0.000 0.863 304 V CB 1.908 33.735 31.823 0.006 0.000 0.999 304 V HN 0.435 nan 8.190 nan 0.000 0.423 305 D N 4.695 125.099 120.400 0.006 0.000 2.383 305 D HA 0.160 4.778 4.640 -0.036 0.000 0.245 305 D C 1.110 177.410 176.300 0.001 0.000 1.263 305 D CA -0.170 53.832 54.000 0.005 0.000 0.936 305 D CB 0.839 41.643 40.800 0.006 0.000 1.053 305 D HN 0.321 nan 8.370 nan 0.000 0.507 306 I N 2.811 123.379 120.570 -0.004 0.000 2.315 306 I HA -0.219 3.930 4.170 -0.036 0.000 0.248 306 I C 1.960 178.075 176.117 -0.004 0.000 1.117 306 I CA 0.932 62.225 61.300 -0.012 0.000 1.404 306 I CB -0.917 37.072 38.000 -0.019 0.000 1.071 306 I HN 0.376 nan 8.210 nan 0.000 0.419 307 T N 0.053 114.608 114.554 0.002 0.000 2.777 307 T HA -0.196 4.132 4.350 -0.036 0.000 0.266 307 T C 1.611 176.320 174.700 0.016 0.000 1.040 307 T CA 1.723 63.827 62.100 0.007 0.000 1.141 307 T CB -0.321 68.552 68.868 0.008 0.000 0.868 307 T HN 0.314 nan 8.240 nan 0.000 0.444 308 D N 0.865 121.273 120.400 0.014 0.000 2.117 308 D HA -0.044 4.575 4.640 -0.036 0.000 0.198 308 D C 2.052 178.365 176.300 0.021 0.000 0.982 308 D CA 0.569 54.579 54.000 0.018 0.000 0.828 308 D CB -0.343 40.462 40.800 0.009 0.000 0.967 308 D HN 0.277 nan 8.370 nan 0.000 0.464 309 L N -0.047 121.184 121.223 0.014 0.000 2.012 309 L HA -0.174 4.145 4.340 -0.036 0.000 0.210 309 L C 2.310 179.194 176.870 0.023 0.000 1.073 309 L CA 1.245 56.093 54.840 0.014 0.000 0.748 309 L CB -0.254 41.805 42.059 0.000 0.000 0.891 309 L HN 0.178 nan 8.230 nan 0.000 0.431 310 L N -0.452 120.783 121.223 0.019 0.000 2.042 310 L HA -0.258 4.061 4.340 -0.036 0.000 0.210 310 L C 2.311 179.209 176.870 0.048 0.000 1.076 310 L CA 1.591 56.445 54.840 0.024 0.000 0.749 310 L CB -0.770 41.296 42.059 0.013 0.000 0.893 310 L HN 0.381 nan 8.230 nan 0.000 0.432 311 D N 0.165 120.604 120.400 0.065 0.000 2.117 311 D HA -0.161 4.458 4.640 -0.036 0.000 0.197 311 D C 2.337 178.764 176.300 0.210 0.000 0.987 311 D CA 1.275 55.352 54.000 0.127 0.000 0.829 311 D CB 0.108 40.979 40.800 0.119 0.000 0.961 311 D HN 0.104 nan 8.370 nan 0.000 0.460 312 R N -0.078 120.496 120.500 0.124 0.000 2.120 312 R HA 0.014 4.333 4.340 -0.036 0.000 0.234 312 R C 2.275 178.644 176.300 0.116 0.000 1.123 312 R CA 1.095 57.260 56.100 0.108 0.000 0.975 312 R CB -0.219 30.106 30.300 0.042 0.000 0.866 312 R HN 0.127 nan 8.270 nan 0.000 0.446 313 A N 1.139 124.009 122.820 0.083 0.000 1.930 313 A HA -0.044 4.254 4.320 -0.036 0.000 0.217 313 A C 2.323 179.952 177.584 0.075 0.000 1.175 313 A CA 1.485 53.564 52.037 0.070 0.000 0.627 313 A CB -0.436 18.593 19.000 0.049 0.000 0.815 313 A HN 0.375 nan 8.150 nan 0.000 0.443 314 A N -1.058 121.797 122.820 0.059 0.000 1.873 314 A HA -0.160 4.139 4.320 -0.036 0.000 0.215 314 A C 2.059 179.640 177.584 -0.005 0.000 1.186 314 A CA 1.436 53.475 52.037 0.004 0.000 0.616 314 A CB -0.947 18.019 19.000 -0.057 0.000 0.823 314 A HN 0.653 nan 8.150 nan 0.000 0.442 315 H N -0.082 119.003 119.070 0.026 0.000 2.352 315 H HA -0.121 4.437 4.556 0.003 0.000 0.299 315 H C 1.399 176.745 175.328 0.030 0.000 1.097 315 H CA 1.826 57.888 56.048 0.024 0.000 1.311 315 H CB -0.071 29.700 29.762 0.016 0.000 1.377 315 H HN 0.454 nan 8.280 nan 0.000 0.504 316 D N 0.293 120.783 120.400 0.151 0.000 2.149 316 D HA -0.035 4.584 4.640 -0.036 0.000 0.201 316 D C 2.251 178.603 176.300 0.086 0.000 0.972 316 D CA 0.901 54.958 54.000 0.094 0.000 0.835 316 D CB -0.227 40.616 40.800 0.073 0.000 0.966 316 D HN 0.306 nan 8.370 nan 0.000 0.476 317 A N 1.027 123.918 122.820 0.119 0.000 1.930 317 A HA 0.029 4.328 4.320 -0.036 0.000 0.217 317 A C 2.289 180.000 177.584 0.211 0.000 1.175 317 A CA 1.769 53.934 52.037 0.214 0.000 0.627 317 A CB -0.595 18.541 19.000 0.226 0.000 0.815 317 A HN 0.207 nan 8.150 nan 0.000 0.443 318 A N 0.892 123.778 122.820 0.110 0.000 1.978 318 A HA -0.192 4.107 4.320 -0.036 0.000 0.220 318 A C 2.153 179.777 177.584 0.067 0.000 1.170 318 A CA 1.631 53.712 52.037 0.075 0.000 0.636 318 A CB -0.494 18.512 19.000 0.010 0.000 0.810 318 A HN 0.718 nan 8.150 nan 0.000 0.448 319 R N -0.865 119.665 120.500 0.050 0.000 2.297 319 R HA 0.316 4.635 4.340 -0.036 0.000 0.197 319 R C 1.284 177.564 176.300 -0.033 0.000 0.943 319 R CA 0.801 56.910 56.100 0.016 0.000 1.038 319 R CB -0.291 30.019 30.300 0.018 0.000 0.957 319 R HN 0.485 nan 8.270 nan 0.000 0.484 320 I N -0.275 120.248 120.570 -0.078 0.000 3.081 320 I HA 0.060 4.209 4.170 -0.036 0.000 0.274 320 I C 0.009 175.918 176.117 -0.346 0.000 1.178 320 I CA 0.143 61.282 61.300 -0.269 0.000 1.460 320 I CB 0.388 38.115 38.000 -0.455 0.000 1.137 320 I HN 0.006 nan 8.210 nan 0.000 0.443 321 Y N 2.803 123.096 120.300 -0.011 0.000 2.342 321 Y HA 0.342 4.868 4.550 -0.040 0.000 0.338 321 Y C -2.127 173.764 175.900 -0.016 0.000 0.965 321 Y CA -3.209 54.881 58.100 -0.017 0.000 1.159 321 Y CB 0.281 38.728 38.460 -0.022 0.000 1.157 321 Y HN -0.067 nan 8.280 nan 0.000 0.486 322 P HA 0.038 nan 4.420 nan 0.000 0.271 322 P C -0.536 176.802 177.300 0.064 0.000 1.216 322 P CA 0.092 63.229 63.100 0.062 0.000 0.771 322 P CB 0.768 32.489 31.700 0.035 0.000 0.864 323 D N -0.306 120.119 120.400 0.042 0.000 2.737 323 D HA -0.155 4.463 4.640 -0.036 0.000 0.243 323 D C -0.684 175.628 176.300 0.022 0.000 1.109 323 D CA 0.838 54.853 54.000 0.024 0.000 0.702 323 D CB -1.255 39.556 40.800 0.018 0.000 1.068 323 D HN 0.240 nan 8.370 nan 0.000 0.432 324 L N 0.893 122.134 121.223 0.029 0.000 2.409 324 L HA 0.483 4.801 4.340 -0.036 0.000 0.272 324 L C -0.949 175.919 176.870 -0.003 0.000 0.980 324 L CA -0.659 54.185 54.840 0.006 0.000 0.826 324 L CB 1.989 44.061 42.059 0.022 0.000 1.268 324 L HN -0.105 nan 8.230 nan 0.000 0.407 325 D N 4.204 124.591 120.400 -0.022 0.000 2.396 325 D HA 0.342 4.960 4.640 -0.036 0.000 0.225 325 D C -1.349 174.926 176.300 -0.041 0.000 1.121 325 D CA 0.197 54.180 54.000 -0.029 0.000 0.853 325 D CB 1.240 42.023 40.800 -0.027 0.000 1.043 325 D HN 0.368 nan 8.370 nan 0.000 0.500 326 V N 3.502 123.388 119.914 -0.047 0.000 2.577 326 V HA 0.753 4.851 4.120 -0.036 0.000 0.303 326 V C -1.074 174.974 176.094 -0.077 0.000 1.042 326 V CA -0.204 62.062 62.300 -0.055 0.000 0.872 326 V CB 1.631 33.428 31.823 -0.043 0.000 0.998 326 V HN 0.683 nan 8.190 nan 0.000 0.423 327 S N 5.956 121.615 115.700 -0.067 0.000 2.570 327 S HA 0.681 5.129 4.470 -0.036 0.000 0.270 327 S C -1.234 173.338 174.600 -0.046 0.000 1.149 327 S CA -0.813 57.340 58.200 -0.078 0.000 0.837 327 S CB 1.654 64.812 63.200 -0.070 0.000 1.124 327 S HN 1.246 nan 8.310 nan 0.000 0.465 328 L N 3.360 124.562 121.223 -0.036 0.000 2.315 328 L HA 0.557 4.876 4.340 -0.036 0.000 0.283 328 L C 0.086 176.950 176.870 -0.009 0.000 1.089 328 L CA -0.399 54.434 54.840 -0.011 0.000 0.833 328 L CB 0.694 42.759 42.059 0.011 0.000 1.170 328 L HN 0.789 nan 8.230 nan 0.000 0.442 329 V N 4.497 124.405 119.914 -0.009 0.000 2.843 329 V HA 0.430 4.528 4.120 -0.036 0.000 0.305 329 V C -2.068 174.026 176.094 -0.000 0.000 1.065 329 V CA -1.563 60.733 62.300 -0.006 0.000 1.116 329 V CB -0.357 31.462 31.823 -0.008 0.000 0.968 329 V HN 0.804 nan 8.190 nan 0.000 0.487 330 P HA 0.147 nan 4.420 nan 0.000 0.259 330 P C -0.525 176.777 177.300 0.003 0.000 1.163 330 P CA 0.869 63.971 63.100 0.004 0.000 0.760 330 P CB 0.201 31.903 31.700 0.003 0.000 0.762 331 S N 3.552 119.255 115.700 0.005 0.000 2.543 331 S HA 0.451 4.900 4.470 -0.036 0.000 0.271 331 S C -2.654 171.949 174.600 0.005 0.000 1.148 331 S CA -1.052 57.151 58.200 0.004 0.000 0.914 331 S CB 1.333 64.535 63.200 0.003 0.000 1.096 331 S HN 0.357 nan 8.310 nan 0.000 0.471 332 P HA 0.126 nan 4.420 nan 0.000 0.268 332 P C -0.473 176.830 177.300 0.005 0.000 1.208 332 P CA -0.131 62.972 63.100 0.004 0.000 0.777 332 P CB 0.055 31.756 31.700 0.003 0.000 0.875 333 T N 1.795 116.352 114.554 0.006 0.000 2.902 333 T HA 0.154 4.482 4.350 -0.036 0.000 0.301 333 T C 0.172 174.874 174.700 0.005 0.000 1.012 333 T CA 0.228 62.331 62.100 0.006 0.000 1.151 333 T CB -0.274 68.597 68.868 0.006 0.000 0.946 333 T HN 0.552 nan 8.240 nan 0.000 0.542 334 C N 6.950 126.253 119.300 0.004 0.000 2.397 334 C HA 0.629 5.067 4.460 -0.036 0.000 0.325 334 C C -0.913 174.080 174.990 0.005 0.000 1.201 334 C CA -1.064 57.956 59.018 0.004 0.000 1.377 334 C CB -0.649 27.092 27.740 0.001 0.000 2.038 334 C HN 0.728 nan 8.230 nan 0.000 0.457 335 I N 7.598 128.173 120.570 0.008 0.000 2.359 335 I HA 0.529 4.677 4.170 -0.036 0.000 0.294 335 I C 0.392 176.519 176.117 0.017 0.000 0.987 335 I CA -0.288 61.020 61.300 0.012 0.000 1.225 335 I CB 0.976 38.984 38.000 0.014 0.000 1.366 335 I HN 0.748 nan 8.210 nan 0.000 0.466 336 I N 3.419 124.002 120.570 0.022 0.000 3.294 336 I HA 0.749 4.898 4.170 -0.036 0.000 0.311 336 I C -0.765 175.386 176.117 0.056 0.000 1.111 336 I CA -1.125 60.198 61.300 0.038 0.000 0.976 336 I CB 2.098 40.120 38.000 0.037 0.000 1.260 336 I HN 0.073 nan 8.210 nan 0.000 0.474 337 V N 1.461 121.429 119.914 0.089 0.000 2.398 337 V HA 0.906 5.004 4.120 -0.036 0.000 0.286 337 V C 0.443 176.644 176.094 0.179 0.000 1.026 337 V CA 0.306 62.676 62.300 0.117 0.000 0.868 337 V CB 0.463 32.354 31.823 0.114 0.000 0.982 337 V HN 1.130 nan 8.190 nan 0.000 0.443 338 G N 3.572 112.433 108.800 0.101 0.000 2.489 338 G HA2 0.508 4.446 3.960 -0.036 0.000 0.305 338 G HA3 0.508 4.446 3.960 -0.036 0.000 0.305 338 G C -1.865 172.950 174.900 -0.142 0.000 1.311 338 G CA -0.863 44.242 45.100 0.009 0.000 0.813 338 G HN 0.524 nan 8.290 nan 0.000 0.480 339 L N 1.949 123.157 121.223 -0.025 0.000 2.297 339 L HA 0.329 4.648 4.340 -0.036 0.000 0.277 339 L C -1.493 175.388 176.870 0.018 0.000 1.040 339 L CA -1.764 53.030 54.840 -0.078 0.000 0.867 339 L CB 2.149 44.139 42.059 -0.114 0.000 1.244 339 L HN 0.308 nan 8.230 nan 0.000 0.433 340 P HA -0.203 nan 4.420 nan 0.000 0.216 340 P C 1.412 178.717 177.300 0.009 0.000 1.150 340 P CA 1.240 64.343 63.100 0.004 0.000 0.837 340 P CB 0.367 32.070 31.700 0.006 0.000 0.786 341 A N -0.045 122.785 122.820 0.017 0.000 1.898 341 A HA -0.015 4.283 4.320 -0.036 0.000 0.216 341 A C 2.552 180.155 177.584 0.032 0.000 1.181 341 A CA 1.963 54.014 52.037 0.023 0.000 0.620 341 A CB -1.841 17.174 19.000 0.025 0.000 0.819 341 A HN 0.276 nan 8.150 nan 0.000 0.442 342 G N -0.126 108.701 108.800 0.045 0.000 2.418 342 G HA2 -0.151 3.788 3.960 -0.036 0.000 0.217 342 G HA3 -0.151 3.788 3.960 -0.036 0.000 0.217 342 G C 1.569 176.489 174.900 0.034 0.000 1.158 342 G CA 1.044 46.182 45.100 0.065 0.000 0.771 342 G HN 0.418 nan 8.290 nan 0.000 0.545 343 L N -0.016 121.202 121.223 -0.007 0.000 2.017 343 L HA -0.050 4.268 4.340 -0.036 0.000 0.208 343 L C 2.904 179.756 176.870 -0.030 0.000 1.073 343 L CA 1.376 56.169 54.840 -0.078 0.000 0.745 343 L CB -0.344 41.633 42.059 -0.137 0.000 0.894 343 L HN 0.171 nan 8.230 nan 0.000 0.432 344 R N 0.889 121.385 120.500 -0.007 0.000 2.081 344 R HA -0.199 4.120 4.340 -0.036 0.000 0.235 344 R C 2.106 178.422 176.300 0.026 0.000 1.131 344 R CA 1.668 57.774 56.100 0.011 0.000 0.960 344 R CB -0.985 29.325 30.300 0.017 0.000 0.856 344 R HN 0.232 nan 8.270 nan 0.000 0.436 345 L N 0.456 121.698 121.223 0.032 0.000 2.013 345 L HA -0.070 4.249 4.340 -0.036 0.000 0.212 345 L C 2.198 179.098 176.870 0.049 0.000 1.073 345 L CA 2.460 57.328 54.840 0.048 0.000 0.753 345 L CB -1.184 40.910 42.059 0.057 0.000 0.890 345 L HN 0.289 nan 8.230 nan 0.000 0.432 346 A N -0.951 121.891 122.820 0.037 0.000 1.873 346 A HA -0.224 4.075 4.320 -0.036 0.000 0.218 346 A C 2.282 179.886 177.584 0.033 0.000 1.193 346 A CA 2.565 54.623 52.037 0.035 0.000 0.629 346 A CB -1.352 17.655 19.000 0.012 0.000 0.826 346 A HN 0.355 nan 8.150 nan 0.000 0.447 347 V N 0.635 120.561 119.914 0.021 0.000 2.295 347 V HA -0.270 3.828 4.120 -0.036 0.000 0.246 347 V C 2.237 178.353 176.094 0.036 0.000 1.049 347 V CA 2.360 64.673 62.300 0.021 0.000 1.024 347 V CB -0.941 30.890 31.823 0.013 0.000 0.648 347 V HN 0.526 nan 8.190 nan 0.000 0.447 348 D N -0.063 120.368 120.400 0.050 0.000 2.133 348 D HA -0.203 4.415 4.640 -0.036 0.000 0.195 348 D C 2.090 178.438 176.300 0.079 0.000 0.997 348 D CA 1.536 55.582 54.000 0.076 0.000 0.840 348 D CB -0.549 40.300 40.800 0.081 0.000 0.947 348 D HN 0.517 nan 8.370 nan 0.000 0.452 349 N N 0.308 119.049 118.700 0.068 0.000 2.188 349 N HA -0.129 4.590 4.740 -0.036 0.000 0.184 349 N C 1.723 177.262 175.510 0.047 0.000 1.018 349 N CA 1.099 54.190 53.050 0.069 0.000 0.858 349 N CB 0.140 38.667 38.487 0.067 0.000 0.989 349 N HN 0.065 nan 8.380 nan 0.000 0.426 350 A N 1.372 124.212 122.820 0.034 0.000 1.898 350 A HA -0.066 4.233 4.320 -0.036 0.000 0.216 350 A C 2.220 179.797 177.584 -0.013 0.000 1.181 350 A CA 0.826 52.871 52.037 0.013 0.000 0.620 350 A CB -0.557 18.455 19.000 0.020 0.000 0.819 350 A HN 0.312 nan 8.150 nan 0.000 0.442 351 I N -0.224 120.336 120.570 -0.017 0.000 2.179 351 I HA -0.272 3.876 4.170 -0.036 0.000 0.242 351 I C 3.003 179.028 176.117 -0.154 0.000 1.088 351 I CA 1.009 62.258 61.300 -0.086 0.000 1.357 351 I CB -0.382 37.582 38.000 -0.060 0.000 1.051 351 I HN 0.353 nan 8.210 nan 0.000 0.409 352 A N 0.968 123.765 122.820 -0.037 0.000 1.892 352 A HA -0.294 4.005 4.320 -0.036 0.000 0.218 352 A C 2.030 179.603 177.584 -0.018 0.000 1.188 352 A CA 2.635 54.679 52.037 0.011 0.000 0.631 352 A CB -1.005 18.083 19.000 0.148 0.000 0.822 352 A HN 0.453 nan 8.150 nan 0.000 0.447 353 N N -0.179 118.549 118.700 0.046 0.000 2.142 353 N HA 0.000 4.719 4.740 -0.036 0.000 0.186 353 N C 1.867 177.397 175.510 0.033 0.000 1.023 353 N CA 1.505 54.632 53.050 0.127 0.000 0.852 353 N CB -0.342 38.188 38.487 0.073 0.000 0.998 353 N HN 0.476 nan 8.380 nan 0.000 0.424 354 A N 0.097 122.890 122.820 -0.045 0.000 1.877 354 A HA -0.099 4.200 4.320 -0.036 0.000 0.216 354 A C 2.303 179.817 177.584 -0.116 0.000 1.186 354 A CA 1.416 53.409 52.037 -0.073 0.000 0.620 354 A CB -0.803 18.142 19.000 -0.091 0.000 0.822 354 A HN 0.114 nan 8.150 nan 0.000 0.443 355 V N -0.031 119.756 119.914 -0.212 0.000 2.302 355 V HA -0.199 3.900 4.120 -0.036 0.000 0.243 355 V C 2.417 178.397 176.094 -0.189 0.000 1.036 355 V CA 2.244 64.385 62.300 -0.264 0.000 1.020 355 V CB -0.660 30.820 31.823 -0.572 0.000 0.657 355 V HN 0.535 nan 8.190 nan 0.000 0.453 356 K N -0.880 119.387 120.400 -0.222 0.000 2.103 356 K HA -0.070 4.228 4.320 -0.036 0.000 0.204 356 K C 2.023 178.370 176.600 -0.423 0.000 1.052 356 K CA 1.286 57.384 56.287 -0.315 0.000 0.945 356 K CB -0.143 32.097 32.500 -0.434 0.000 0.722 356 K HN 0.570 nan 8.250 nan 0.000 0.443 357 H N -1.608 117.448 119.070 -0.024 0.000 2.681 357 H HA 0.139 4.673 4.556 -0.036 0.000 0.268 357 H C 1.980 177.288 175.328 -0.035 0.000 0.967 357 H CA 0.870 56.904 56.048 -0.025 0.000 1.233 357 H CB 0.487 30.232 29.762 -0.028 0.000 1.445 357 H HN 0.271 nan 8.280 nan 0.000 0.494 358 G N -0.025 108.798 108.800 0.039 0.000 2.838 358 G HA2 0.162 4.101 3.960 -0.036 0.000 0.210 358 G HA3 0.162 4.101 3.960 -0.036 0.000 0.210 358 G C 1.292 176.180 174.900 -0.021 0.000 1.153 358 G CA 0.415 45.517 45.100 0.003 0.000 0.778 358 G HN 0.533 nan 8.290 nan 0.000 0.539 359 G N -0.364 108.412 108.800 -0.040 0.000 2.179 359 G HA2 0.065 4.004 3.960 -0.036 0.000 0.257 359 G HA3 0.065 4.004 3.960 -0.036 0.000 0.257 359 G C 0.587 175.456 174.900 -0.052 0.000 1.010 359 G CA 0.399 45.473 45.100 -0.043 0.000 0.736 359 G HN 1.391 nan 8.290 nan 0.000 0.513 360 A N -0.092 122.685 122.820 -0.071 0.000 2.540 360 A HA 0.584 4.883 4.320 -0.036 0.000 0.239 360 A C 1.546 179.082 177.584 -0.080 0.000 1.061 360 A CA 1.571 53.563 52.037 -0.075 0.000 0.758 360 A CB 0.245 19.188 19.000 -0.095 0.000 0.991 360 A HN 1.587 nan 8.150 nan 0.000 0.502 361 T N -0.301 114.219 114.554 -0.058 0.000 3.044 361 T HA 0.408 4.736 4.350 -0.036 0.000 0.260 361 T C -0.027 174.644 174.700 -0.048 0.000 1.019 361 T CA 0.219 62.290 62.100 -0.048 0.000 0.921 361 T CB -0.219 68.631 68.868 -0.029 0.000 1.053 361 T HN 0.780 nan 8.240 nan 0.000 0.533 362 L N 1.346 122.537 121.223 -0.053 0.000 2.470 362 L HA 0.798 5.117 4.340 -0.036 0.000 0.268 362 L C -1.781 175.055 176.870 -0.056 0.000 0.964 362 L CA -0.956 53.855 54.840 -0.048 0.000 0.839 362 L CB 2.344 44.382 42.059 -0.035 0.000 1.276 362 L HN -0.021 nan 8.230 nan 0.000 0.403 363 V N 4.595 124.473 119.914 -0.059 0.000 2.709 363 V HA 0.568 4.667 4.120 -0.036 0.000 0.308 363 V C -0.768 175.299 176.094 -0.045 0.000 1.062 363 V CA -0.492 61.773 62.300 -0.059 0.000 0.901 363 V CB 2.062 33.836 31.823 -0.082 0.000 1.003 363 V HN 0.805 nan 8.190 nan 0.000 0.425 364 Q N 4.172 123.950 119.800 -0.035 0.000 2.340 364 Q HA 0.694 5.013 4.340 -0.036 0.000 0.268 364 Q C -1.373 174.614 176.000 -0.022 0.000 1.031 364 Q CA -0.560 55.226 55.803 -0.028 0.000 0.804 364 Q CB 2.814 31.539 28.738 -0.022 0.000 1.286 364 Q HN 0.587 nan 8.270 nan 0.000 0.448 365 L N 1.530 122.741 121.223 -0.019 0.000 2.334 365 L HA 0.703 5.021 4.340 -0.036 0.000 0.275 365 L C -0.057 176.808 176.870 -0.009 0.000 1.036 365 L CA -0.597 54.236 54.840 -0.012 0.000 0.807 365 L CB 1.551 43.605 42.059 -0.008 0.000 1.231 365 L HN 0.710 nan 8.230 nan 0.000 0.438 366 S N 0.834 116.530 115.700 -0.007 0.000 2.570 366 S HA 0.891 5.340 4.470 -0.036 0.000 0.270 366 S C -1.078 173.519 174.600 -0.005 0.000 1.149 366 S CA -0.801 57.396 58.200 -0.005 0.000 0.837 366 S CB 2.223 65.420 63.200 -0.005 0.000 1.124 366 S HN 0.799 nan 8.310 nan 0.000 0.465 367 A N 1.124 123.942 122.820 -0.004 0.000 2.381 367 A HA 0.763 5.062 4.320 -0.036 0.000 0.299 367 A C -1.220 176.362 177.584 -0.004 0.000 1.049 367 A CA -0.756 51.278 52.037 -0.006 0.000 0.715 367 A CB 1.493 20.491 19.000 -0.005 0.000 1.222 367 A HN 1.079 nan 8.150 nan 0.000 0.428 368 V N 2.710 122.621 119.914 -0.005 0.000 2.378 368 V HA 0.445 4.543 4.120 -0.036 0.000 0.288 368 V C 0.160 176.252 176.094 -0.004 0.000 1.016 368 V CA -0.417 61.881 62.300 -0.004 0.000 0.840 368 V CB 1.564 33.385 31.823 -0.004 0.000 0.994 368 V HN 0.937 nan 8.190 nan 0.000 0.431 369 S N 3.520 119.219 115.700 -0.002 0.000 2.616 369 S HA 0.851 5.299 4.470 -0.036 0.000 0.277 369 S C 0.140 174.740 174.600 -0.000 0.000 1.234 369 S CA -0.523 57.676 58.200 -0.001 0.000 1.028 369 S CB 1.710 64.910 63.200 0.001 0.000 0.988 369 S HN 1.040 nan 8.310 nan 0.000 0.522 370 S N 1.061 116.761 115.700 0.001 0.000 2.727 370 S HA 0.448 4.896 4.470 -0.036 0.000 0.278 370 S C 0.107 174.709 174.600 0.002 0.000 1.186 370 S CA -1.151 57.050 58.200 0.001 0.000 0.836 370 S CB 0.832 64.032 63.200 -0.000 0.000 1.186 370 S HN 0.526 nan 8.310 nan 0.000 0.499 371 R N 0.349 120.850 120.500 0.002 0.000 2.189 371 R HA 0.194 4.513 4.340 -0.036 0.000 0.223 371 R C 2.173 178.475 176.300 0.004 0.000 1.092 371 R CA 1.264 57.367 56.100 0.003 0.000 0.989 371 R CB -0.747 29.555 30.300 0.003 0.000 0.876 371 R HN 0.704 nan 8.270 nan 0.000 0.457 372 A N 0.393 123.215 122.820 0.003 0.000 2.066 372 A HA 0.285 4.584 4.320 -0.036 0.000 0.218 372 A C 1.201 178.789 177.584 0.006 0.000 1.157 372 A CA 1.268 53.307 52.037 0.004 0.000 0.670 372 A CB -0.052 18.948 19.000 0.001 0.000 0.804 372 A HN 0.468 nan 8.150 nan 0.000 0.453 373 G N -2.460 106.343 108.800 0.005 0.000 2.295 373 G HA2 0.302 4.241 3.960 -0.036 0.000 0.155 373 G HA3 0.302 4.241 3.960 -0.036 0.000 0.155 373 G C -0.866 174.035 174.900 0.002 0.000 1.307 373 G CA 0.104 45.208 45.100 0.007 0.000 1.140 373 G HN 1.098 nan 8.290 nan 0.000 0.470 374 V N 0.770 120.682 119.914 -0.003 0.000 2.789 374 V HA 0.780 4.878 4.120 -0.036 0.000 0.311 374 V C -0.988 175.097 176.094 -0.014 0.000 1.073 374 V CA -0.288 62.007 62.300 -0.008 0.000 0.921 374 V CB 1.742 33.558 31.823 -0.012 0.000 1.009 374 V HN 0.930 nan 8.190 nan 0.000 0.426 375 E N 5.848 126.040 120.200 -0.013 0.000 2.114 375 E HA 0.479 4.808 4.350 -0.036 0.000 0.266 375 E C -1.109 175.482 176.600 -0.015 0.000 0.896 375 E CA -0.560 55.831 56.400 -0.015 0.000 0.750 375 E CB 1.227 30.919 29.700 -0.012 0.000 1.121 375 E HN 0.697 nan 8.360 nan 0.000 0.413 376 I N 3.553 124.111 120.570 -0.020 0.000 2.342 376 I HA 0.421 4.569 4.170 -0.036 0.000 0.291 376 I C 0.038 176.149 176.117 -0.010 0.000 1.010 376 I CA -0.428 60.861 61.300 -0.017 0.000 1.308 376 I CB 1.478 39.462 38.000 -0.027 0.000 1.400 376 I HN 0.515 nan 8.210 nan 0.000 0.488 377 A N 7.335 130.152 122.820 -0.006 0.000 2.365 377 A HA 0.852 5.151 4.320 -0.036 0.000 0.318 377 A C -0.866 176.717 177.584 -0.002 0.000 1.091 377 A CA -0.478 51.559 52.037 -0.001 0.000 0.763 377 A CB 1.062 20.061 19.000 -0.001 0.000 1.248 377 A HN 0.605 nan 8.150 nan 0.000 0.442 378 I N 2.096 122.668 120.570 0.003 0.000 2.390 378 I HA 0.301 4.450 4.170 -0.036 0.000 0.283 378 I C -1.028 175.084 176.117 -0.007 0.000 1.016 378 I CA 0.096 61.394 61.300 -0.005 0.000 1.151 378 I CB 1.629 39.628 38.000 -0.002 0.000 1.293 378 I HN 0.555 nan 8.210 nan 0.000 0.458 379 D N 4.469 124.861 120.400 -0.014 0.000 2.181 379 D HA 0.576 5.194 4.640 -0.036 0.000 0.248 379 D C -0.871 175.413 176.300 -0.027 0.000 1.020 379 D CA -0.213 53.778 54.000 -0.016 0.000 0.891 379 D CB 1.429 42.220 40.800 -0.014 0.000 1.187 379 D HN 0.650 nan 8.370 nan 0.000 0.443 380 D N -1.155 119.228 120.400 -0.028 0.000 2.570 380 D HA 0.248 4.867 4.640 -0.036 0.000 0.244 380 D C -0.337 175.944 176.300 -0.032 0.000 1.178 380 D CA -0.869 53.108 54.000 -0.038 0.000 0.881 380 D CB 0.727 41.496 40.800 -0.051 0.000 1.453 380 D HN 0.170 nan 8.370 nan 0.000 0.447 381 N N -0.009 118.670 118.700 -0.035 0.000 2.251 381 N HA 0.192 4.910 4.740 -0.036 0.000 0.217 381 N C 0.543 176.036 175.510 -0.029 0.000 1.124 381 N CA -0.362 52.671 53.050 -0.029 0.000 0.843 381 N CB 0.348 38.819 38.487 -0.027 0.000 1.024 381 N HN 0.511 nan 8.380 nan 0.000 0.501 382 G N 0.502 109.282 108.800 -0.033 0.000 2.489 382 G HA2 0.172 4.111 3.960 -0.036 0.000 0.271 382 G HA3 0.172 4.111 3.960 -0.036 0.000 0.271 382 G C 0.800 175.687 174.900 -0.021 0.000 1.427 382 G CA 0.199 45.281 45.100 -0.030 0.000 1.057 382 G HN 0.307 nan 8.290 nan 0.000 0.532 383 S N -1.438 114.252 115.700 -0.016 0.000 2.562 383 S HA 0.405 4.853 4.470 -0.036 0.000 0.221 383 S C 1.312 175.904 174.600 -0.014 0.000 0.975 383 S CA 0.767 58.959 58.200 -0.012 0.000 0.918 383 S CB -0.581 62.615 63.200 -0.007 0.000 0.772 383 S HN 2.329 nan 8.310 nan 0.000 0.531 384 G N 0.145 108.934 108.800 -0.018 0.000 2.698 384 G HA2 -0.075 3.863 3.960 -0.036 0.000 0.225 384 G HA3 -0.075 3.863 3.960 -0.036 0.000 0.225 384 G C -0.898 173.985 174.900 -0.029 0.000 1.345 384 G CA -0.539 44.548 45.100 -0.021 0.000 0.871 384 G HN 0.877 nan 8.290 nan 0.000 0.540 385 V N 2.140 122.033 119.914 -0.035 0.000 2.409 385 V HA 0.518 4.617 4.120 -0.036 0.000 0.291 385 V C -1.756 174.317 176.094 -0.034 0.000 1.020 385 V CA -1.097 61.173 62.300 -0.049 0.000 0.848 385 V CB 1.746 33.522 31.823 -0.077 0.000 0.990 385 V HN 0.695 nan 8.190 nan 0.000 0.430 386 P HA -0.004 nan 4.420 nan 0.000 0.264 386 P C 0.863 178.152 177.300 -0.019 0.000 1.183 386 P CA 0.222 63.309 63.100 -0.022 0.000 0.763 386 P CB 0.716 32.402 31.700 -0.023 0.000 0.807 387 E N 3.094 123.288 120.200 -0.010 0.000 2.097 387 E HA -0.194 4.135 4.350 -0.036 0.000 0.196 387 E C 1.931 178.530 176.600 -0.002 0.000 1.000 387 E CA 2.262 58.660 56.400 -0.003 0.000 0.804 387 E CB -1.078 28.622 29.700 0.000 0.000 0.740 387 E HN 0.566 nan 8.360 nan 0.000 0.454 388 G N -0.483 108.313 108.800 -0.006 0.000 2.598 388 G HA2 -0.162 3.776 3.960 -0.036 0.000 0.215 388 G HA3 -0.162 3.776 3.960 -0.036 0.000 0.215 388 G C 1.105 176.000 174.900 -0.009 0.000 1.131 388 G CA 0.507 45.604 45.100 -0.004 0.000 0.785 388 G HN 0.360 nan 8.290 nan 0.000 0.539 389 E N -0.243 119.945 120.200 -0.020 0.000 2.472 389 E HA 0.094 4.422 4.350 -0.036 0.000 0.196 389 E C 2.250 178.824 176.600 -0.043 0.000 1.033 389 E CA -0.371 56.007 56.400 -0.037 0.000 0.886 389 E CB 0.199 29.866 29.700 -0.054 0.000 0.944 389 E HN 0.301 nan 8.360 nan 0.000 0.492 390 R N 0.454 120.945 120.500 -0.015 0.000 2.237 390 R HA -0.100 4.218 4.340 -0.036 0.000 0.219 390 R C 1.501 177.862 176.300 0.102 0.000 1.080 390 R CA 0.908 57.015 56.100 0.012 0.000 0.995 390 R CB 0.102 30.426 30.300 0.040 0.000 0.875 390 R HN 0.080 nan 8.270 nan 0.000 0.462 391 Q N -0.728 119.128 119.800 0.093 0.000 2.387 391 Q HA 0.059 4.377 4.340 -0.036 0.000 0.208 391 Q C 1.984 178.061 176.000 0.130 0.000 0.935 391 Q CA 0.553 56.453 55.803 0.161 0.000 0.891 391 Q CB 0.189 28.982 28.738 0.092 0.000 1.007 391 Q HN -0.002 nan 8.270 nan 0.000 0.548 392 V N 0.418 120.356 119.914 0.040 0.000 2.759 392 V HA -0.146 3.953 4.120 -0.036 0.000 0.256 392 V C 1.998 178.066 176.094 -0.043 0.000 1.080 392 V CA 1.219 63.525 62.300 0.010 0.000 1.101 392 V CB -0.248 31.572 31.823 -0.005 0.000 0.698 392 V HN 0.236 nan 8.190 nan 0.000 0.477 393 V N -0.292 119.550 119.914 -0.121 0.000 2.469 393 V HA -0.234 3.865 4.120 -0.036 0.000 0.251 393 V C 2.030 177.914 176.094 -0.350 0.000 1.064 393 V CA 2.054 64.196 62.300 -0.264 0.000 1.066 393 V CB -0.487 31.113 31.823 -0.371 0.000 0.667 393 V HN 0.541 nan 8.190 nan 0.000 0.461 394 F N 0.660 120.556 119.950 -0.091 0.000 2.699 394 F HA 0.043 4.548 4.527 -0.037 0.000 0.298 394 F C 2.218 177.926 175.800 -0.153 0.000 1.154 394 F CA 1.137 59.067 58.000 -0.117 0.000 1.457 394 F CB -0.256 38.696 39.000 -0.080 0.000 1.106 394 F HN 0.336 nan 8.300 nan 0.000 0.585 395 E N -0.268 119.931 120.200 -0.002 0.000 2.452 395 E HA 0.082 4.411 4.350 -0.036 0.000 0.197 395 E C 0.351 176.887 176.600 -0.106 0.000 1.022 395 E CA 0.028 56.404 56.400 -0.041 0.000 0.890 395 E CB 0.305 30.012 29.700 0.011 0.000 0.918 395 E HN 0.331 nan 8.360 nan 0.000 0.496 396 R N 0.497 120.901 120.500 -0.160 0.000 2.664 396 R HA 0.471 4.790 4.340 -0.036 0.000 0.286 396 R C -0.699 175.461 176.300 -0.233 0.000 0.967 396 R CA -0.649 55.395 56.100 -0.094 0.000 0.933 396 R CB 1.160 31.429 30.300 -0.051 0.000 1.146 396 R HN -0.143 nan 8.270 nan 0.000 0.468 397 F N 0.429 120.369 119.950 -0.016 0.000 2.399 397 F HA 0.281 4.786 4.527 -0.036 0.000 0.328 397 F C 1.100 176.881 175.800 -0.031 0.000 1.084 397 F CA -0.521 57.473 58.000 -0.011 0.000 1.053 397 F CB 1.474 40.478 39.000 0.007 0.000 1.209 397 F HN 0.538 nan 8.300 nan 0.000 0.502 411 G N 0.740 109.402 108.800 -0.230 0.000 2.608 411 G HA2 0.535 4.474 3.960 -0.036 0.000 0.285 411 G HA3 0.535 4.474 3.960 -0.036 0.000 0.285 411 G C -0.859 173.928 174.900 -0.188 0.000 1.407 411 G CA -0.245 44.743 45.100 -0.187 0.000 1.276 411 G HN 0.039 nan 8.290 nan 0.000 0.587 412 L N 2.357 123.415 121.223 -0.275 0.000 3.168 412 L HA 0.238 4.557 4.340 -0.036 0.000 0.277 412 L C 2.228 179.019 176.870 -0.131 0.000 1.245 412 L CA -0.001 54.705 54.840 -0.223 0.000 1.035 412 L CB 0.910 42.701 42.059 -0.447 0.000 1.399 412 L HN 0.646 nan 8.230 nan 0.000 0.580 413 A N 0.548 123.165 122.820 -0.338 0.000 1.940 413 A HA -0.177 4.122 4.320 -0.036 0.000 0.219 413 A C 2.123 179.518 177.584 -0.315 0.000 1.176 413 A CA 1.526 53.269 52.037 -0.490 0.000 0.631 413 A CB -0.345 17.863 19.000 -1.320 0.000 0.814 413 A HN 0.436 nan 8.150 nan 0.000 0.446 414 L N -0.604 120.490 121.223 -0.214 0.000 2.079 414 L HA -0.194 4.125 4.340 -0.036 0.000 0.210 414 L C 2.535 179.431 176.870 0.043 0.000 1.081 414 L CA 1.217 56.065 54.840 0.013 0.000 0.752 414 L CB -0.640 41.474 42.059 0.092 0.000 0.896 414 L HN 0.274 nan 8.230 nan 0.000 0.433 415 V N 0.077 120.027 119.914 0.060 0.000 2.261 415 V HA -0.316 3.782 4.120 -0.036 0.000 0.246 415 V C 2.797 178.934 176.094 0.072 0.000 1.047 415 V CA 1.885 64.244 62.300 0.099 0.000 1.015 415 V CB -1.066 30.869 31.823 0.186 0.000 0.642 415 V HN 0.494 nan 8.190 nan 0.000 0.446 416 A N -0.812 122.069 122.820 0.102 0.000 1.917 416 A HA -0.361 3.938 4.320 -0.036 0.000 0.219 416 A C 2.275 179.858 177.584 -0.002 0.000 1.182 416 A CA 2.454 54.483 52.037 -0.014 0.000 0.633 416 A CB -0.650 18.371 19.000 0.034 0.000 0.819 416 A HN 0.628 nan 8.150 nan 0.000 0.448 417 Q N -1.308 118.507 119.800 0.026 0.000 2.050 417 Q HA -0.237 4.082 4.340 -0.036 0.000 0.202 417 Q C 2.265 178.314 176.000 0.081 0.000 0.980 417 Q CA 1.695 57.530 55.803 0.055 0.000 0.840 417 Q CB -0.125 28.661 28.738 0.080 0.000 0.898 417 Q HN 0.661 nan 8.270 nan 0.000 0.424 418 Q N -0.232 119.621 119.800 0.090 0.000 2.079 418 Q HA -0.104 4.215 4.340 -0.036 0.000 0.200 418 Q C 2.073 178.183 176.000 0.182 0.000 0.974 418 Q CA 1.244 57.137 55.803 0.149 0.000 0.840 418 Q CB -0.539 28.251 28.738 0.087 0.000 0.898 418 Q HN 0.462 nan 8.270 nan 0.000 0.430 419 A N 1.501 124.356 122.820 0.058 0.000 1.896 419 A HA -0.312 3.987 4.320 -0.036 0.000 0.220 419 A C 2.115 179.744 177.584 0.076 0.000 1.206 419 A CA 2.201 54.253 52.037 0.025 0.000 0.647 419 A CB -0.846 18.115 19.000 -0.066 0.000 0.828 419 A HN 0.444 nan 8.150 nan 0.000 0.455 420 Q N -0.604 119.227 119.800 0.051 0.000 2.084 420 Q HA -0.106 4.213 4.340 -0.036 0.000 0.202 420 Q C 2.080 178.120 176.000 0.067 0.000 0.978 420 Q CA 1.452 57.280 55.803 0.042 0.000 0.844 420 Q CB -0.202 28.550 28.738 0.023 0.000 0.898 420 Q HN 0.724 nan 8.270 nan 0.000 0.426 421 L N -0.283 120.997 121.223 0.095 0.000 2.265 421 L HA -0.170 4.148 4.340 -0.036 0.000 0.215 421 L C 1.292 178.152 176.870 -0.016 0.000 1.117 421 L CA 0.993 55.859 54.840 0.044 0.000 0.782 421 L CB -0.203 41.876 42.059 0.034 0.000 0.914 421 L HN 0.282 nan 8.230 nan 0.000 0.441 422 H N -0.844 118.282 119.070 0.094 0.000 2.549 422 H HA 0.226 4.762 4.556 -0.035 0.000 0.279 422 H C 1.463 176.828 175.328 0.061 0.000 1.018 422 H CA 0.326 56.439 56.048 0.109 0.000 1.175 422 H CB 0.290 30.081 29.762 0.048 0.000 1.485 422 H HN 0.246 nan 8.280 nan 0.000 0.543 423 G N 0.642 109.508 108.800 0.110 0.000 2.283 423 G HA2 -0.251 3.688 3.960 -0.036 0.000 0.280 423 G HA3 -0.251 3.688 3.960 -0.036 0.000 0.280 423 G C 0.676 175.605 174.900 0.048 0.000 1.029 423 G CA 0.400 45.534 45.100 0.056 0.000 0.840 423 G HN 0.732 nan 8.290 nan 0.000 0.505 424 G N -1.484 107.350 108.800 0.055 0.000 2.828 424 G HA2 0.974 4.912 3.960 -0.036 0.000 0.244 424 G HA3 0.974 4.912 3.960 -0.036 0.000 0.244 424 G C 0.019 174.904 174.900 -0.025 0.000 1.365 424 G CA 0.572 45.681 45.100 0.016 0.000 1.041 424 G HN 1.467 nan 8.290 nan 0.000 0.560 425 T N -3.827 110.691 114.554 -0.061 0.000 2.883 425 T HA 0.735 5.063 4.350 -0.036 0.000 0.301 425 T C -0.824 173.774 174.700 -0.170 0.000 1.158 425 T CA -0.239 61.790 62.100 -0.118 0.000 1.007 425 T CB 1.826 70.632 68.868 -0.103 0.000 1.186 425 T HN 1.582 nan 8.240 nan 0.000 0.499 426 A N 1.423 124.053 122.820 -0.316 0.000 2.393 426 A HA 0.939 5.237 4.320 -0.036 0.000 0.306 426 A C -0.052 177.173 177.584 -0.599 0.000 1.050 426 A CA -0.486 51.308 52.037 -0.405 0.000 0.724 426 A CB 1.382 20.081 19.000 -0.501 0.000 1.248 426 A HN 1.869 nan 8.150 nan 0.000 0.424 427 S N 1.316 116.868 115.700 -0.247 0.000 2.638 427 S HA 0.836 5.285 4.470 -0.036 0.000 0.274 427 S C -1.594 173.127 174.600 0.201 0.000 1.157 427 S CA -0.717 57.437 58.200 -0.078 0.000 0.826 427 S CB 1.210 64.372 63.200 -0.064 0.000 1.139 427 S HN 0.718 nan 8.310 nan 0.000 0.474 428 L N 1.733 123.106 121.223 0.251 0.000 2.365 428 L HA 0.708 5.026 4.340 -0.036 0.000 0.273 428 L C -0.038 176.883 176.870 0.084 0.000 1.000 428 L CA -0.270 54.673 54.840 0.172 0.000 0.819 428 L CB 1.512 43.662 42.059 0.151 0.000 1.284 428 L HN 1.109 nan 8.230 nan 0.000 0.418 429 E N 1.568 121.798 120.200 0.051 0.000 2.446 429 E HA 0.492 4.821 4.350 -0.036 0.000 0.267 429 E C -1.041 175.569 176.600 0.016 0.000 0.955 429 E CA -1.103 55.314 56.400 0.028 0.000 0.842 429 E CB 1.087 30.800 29.700 0.021 0.000 1.504 429 E HN 0.310 nan 8.360 nan 0.000 0.438 430 N N 0.749 119.454 118.700 0.009 0.000 2.513 430 N HA 0.094 4.813 4.740 -0.036 0.000 0.268 430 N C -0.801 174.710 175.510 0.001 0.000 1.180 430 N CA -0.028 53.024 53.050 0.003 0.000 0.948 430 N CB 1.421 39.909 38.487 0.001 0.000 1.083 430 N HN 0.386 nan 8.380 nan 0.000 0.455 431 S N 1.700 117.399 115.700 -0.002 0.000 2.525 431 S HA 0.369 4.817 4.470 -0.036 0.000 0.290 431 S C -1.421 173.175 174.600 -0.006 0.000 1.152 431 S CA -1.721 56.476 58.200 -0.004 0.000 1.072 431 S CB 0.916 64.111 63.200 -0.008 0.000 1.027 431 S HN 0.295 nan 8.310 nan 0.000 0.500 432 P HA -0.087 nan 4.420 nan 0.000 0.218 432 P C 1.076 178.371 177.300 -0.009 0.000 1.146 432 P CA 1.117 64.213 63.100 -0.007 0.000 0.813 432 P CB -0.039 31.657 31.700 -0.006 0.000 0.778 433 L N -2.472 118.745 121.223 -0.011 0.000 2.478 433 L HA 0.159 4.478 4.340 -0.036 0.000 0.223 433 L C 1.920 178.781 176.870 -0.014 0.000 1.140 433 L CA 0.954 55.786 54.840 -0.014 0.000 0.842 433 L CB -0.767 41.282 42.059 -0.018 0.000 0.953 433 L HN 0.150 nan 8.230 nan 0.000 0.452 434 G N -1.092 107.700 108.800 -0.012 0.000 2.352 434 G HA2 -0.188 3.751 3.960 -0.036 0.000 0.204 434 G HA3 -0.188 3.751 3.960 -0.036 0.000 0.204 434 G C 0.570 175.462 174.900 -0.013 0.000 1.004 434 G CA -0.230 44.863 45.100 -0.012 0.000 0.648 434 G HN 0.436 nan 8.290 nan 0.000 0.491 435 G N 0.473 109.263 108.800 -0.016 0.000 3.365 435 G HA2 0.768 4.707 3.960 -0.036 0.000 0.185 435 G HA3 0.768 4.707 3.960 -0.036 0.000 0.185 435 G C 0.420 175.310 174.900 -0.016 0.000 1.565 435 G CA 0.681 45.770 45.100 -0.018 0.000 0.984 435 G HN 1.520 nan 8.290 nan 0.000 0.604 436 A N -0.636 122.172 122.820 -0.019 0.000 2.312 436 A HA 0.741 5.039 4.320 -0.036 0.000 0.328 436 A C -0.014 177.566 177.584 -0.007 0.000 1.158 436 A CA -0.565 51.463 52.037 -0.014 0.000 0.821 436 A CB 0.917 19.903 19.000 -0.023 0.000 1.170 436 A HN 0.524 nan 8.150 nan 0.000 0.490 437 R N 2.301 122.804 120.500 0.005 0.000 2.320 437 R HA 0.447 4.766 4.340 -0.036 0.000 0.319 437 R C -1.672 174.648 176.300 0.034 0.000 0.969 437 R CA -0.611 55.496 56.100 0.012 0.000 0.857 437 R CB 0.770 31.076 30.300 0.010 0.000 1.160 437 R HN 0.571 nan 8.270 nan 0.000 0.491 438 L N 6.166 127.413 121.223 0.040 0.000 2.257 438 L HA 0.395 4.713 4.340 -0.036 0.000 0.290 438 L C -1.273 175.632 176.870 0.059 0.000 1.044 438 L CA -0.453 54.437 54.840 0.083 0.000 0.810 438 L CB 1.637 43.751 42.059 0.090 0.000 1.193 438 L HN 0.362 nan 8.230 nan 0.000 0.425 439 V N 6.708 126.655 119.914 0.056 0.000 2.370 439 V HA 0.399 4.497 4.120 -0.036 0.000 0.283 439 V C -0.375 175.713 176.094 -0.011 0.000 1.023 439 V CA -0.646 61.662 62.300 0.014 0.000 0.857 439 V CB 1.449 33.274 31.823 0.004 0.000 0.985 439 V HN 0.635 nan 8.190 nan 0.000 0.443 440 L N 7.116 128.327 121.223 -0.019 0.000 2.294 440 L HA 0.590 4.909 4.340 -0.036 0.000 0.283 440 L C -0.062 176.781 176.870 -0.045 0.000 1.015 440 L CA -0.140 54.674 54.840 -0.043 0.000 0.831 440 L CB 1.058 43.094 42.059 -0.038 0.000 1.217 440 L HN 0.550 nan 8.230 nan 0.000 0.420 441 R N 6.133 126.603 120.500 -0.049 0.000 2.338 441 R HA 0.679 4.998 4.340 -0.036 0.000 0.317 441 R C -1.348 174.935 176.300 -0.028 0.000 0.968 441 R CA -0.724 55.355 56.100 -0.035 0.000 0.849 441 R CB 1.514 31.795 30.300 -0.031 0.000 1.128 441 R HN 0.589 nan 8.270 nan 0.000 0.448 442 L N 4.689 125.900 121.223 -0.020 0.000 2.362 442 L HA 0.498 4.816 4.340 -0.036 0.000 0.275 442 L C -2.174 174.706 176.870 0.017 0.000 0.998 442 L CA -2.455 52.385 54.840 -0.000 0.000 0.820 442 L CB 2.384 44.426 42.059 -0.029 0.000 1.270 442 L HN 0.340 nan 8.230 nan 0.000 0.415 443 P HA 0.087 nan 4.420 nan 0.000 0.271 443 P C -0.005 177.318 177.300 0.039 0.000 1.216 443 P CA -0.074 63.045 63.100 0.033 0.000 0.776 443 P CB 0.927 32.650 31.700 0.037 0.000 0.881 444 G N 2.942 111.759 108.800 0.027 0.000 2.634 444 G HA2 0.282 4.220 3.960 -0.036 0.000 0.255 444 G HA3 0.282 4.220 3.960 -0.036 0.000 0.255 444 G C -1.242 173.678 174.900 0.032 0.000 1.205 444 G CA -0.884 44.233 45.100 0.028 0.000 0.884 444 G HN 0.392 nan 8.290 nan 0.000 0.549 445 P HA 0.122 nan 4.420 nan 0.000 0.240 445 P C 0.714 178.027 177.300 0.022 0.000 1.190 445 P CA 0.177 63.296 63.100 0.033 0.000 0.781 445 P CB 0.593 32.314 31.700 0.035 0.000 0.931 446 S N 0.000 115.710 115.700 0.017 0.000 2.498 446 S HA 0.000 4.449 4.470 -0.036 0.000 0.327 446 S CA 0.000 58.207 58.200 0.012 0.000 1.107 446 S CB 0.000 63.206 63.200 0.011 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517