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 2p0h_1_A DATA FIRST_RESID 321 DATA SEQUENCE HEVEKSGLLN MTKIAQGGRK LRKNWGPSWV VLTGNSLVFY REPPPTAPSS DATA SEQUENCE GWGPAGSRPE SSVDLRGAAL AHGRHLSSRR NVLHIRTIPG HEFLLQSDHE DATA SEQUENCE TELRAWHRAL RTVIERLV 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 321 H HA 0.000 nan 4.556 nan 0.000 0.296 321 H C 0.000 175.478 175.328 0.250 0.000 0.993 321 H CA 0.000 56.133 56.048 0.142 0.000 1.023 321 H CB 0.000 29.835 29.762 0.122 0.000 1.292 322 E N -0.573 119.785 120.200 0.263 0.000 2.493 322 E HA 0.502 4.974 4.350 0.203 0.000 0.243 322 E C -0.359 176.310 176.600 0.116 0.000 0.875 322 E CA -0.914 55.692 56.400 0.344 0.000 0.872 322 E CB 1.703 31.645 29.700 0.403 0.000 1.476 322 E HN 0.036 nan 8.360 nan 0.000 0.394 323 V N 2.601 122.521 119.914 0.011 0.000 2.432 323 V HA 0.075 4.317 4.120 0.203 0.000 0.271 323 V C 0.748 176.752 176.094 -0.149 0.000 1.046 323 V CA -0.006 62.183 62.300 -0.185 0.000 0.945 323 V CB 0.976 32.584 31.823 -0.359 0.000 0.992 323 V HN 0.563 nan 8.190 nan 0.000 0.471 324 E N 3.071 123.171 120.200 -0.167 0.000 2.140 324 E HA 0.121 4.592 4.350 0.203 0.000 0.191 324 E C 0.592 177.041 176.600 -0.252 0.000 0.973 324 E CA 0.644 56.942 56.400 -0.170 0.000 0.829 324 E CB 0.506 30.119 29.700 -0.145 0.000 0.781 324 E HN 0.646 nan 8.360 nan 0.000 0.466 325 K N -0.170 120.031 120.400 -0.332 0.000 2.562 325 K HA 0.273 4.715 4.320 0.203 0.000 0.267 325 K C -1.549 174.780 176.600 -0.452 0.000 0.938 325 K CA -0.340 55.645 56.287 -0.504 0.000 0.840 325 K CB 1.783 33.751 32.500 -0.887 0.000 1.390 325 K HN 0.044 nan 8.250 nan 0.000 0.428 326 S N 0.711 116.169 115.700 -0.403 0.000 2.556 326 S HA 0.949 5.540 4.470 0.203 0.000 0.271 326 S C -0.659 173.731 174.600 -0.350 0.000 1.135 326 S CA -0.257 57.713 58.200 -0.383 0.000 0.858 326 S CB 2.058 65.022 63.200 -0.393 0.000 1.114 326 S HN 0.978 nan 8.310 nan 0.000 0.468 327 G N 0.243 108.644 108.800 -0.665 0.000 2.338 327 G HA2 0.448 4.530 3.960 0.203 0.000 0.295 327 G HA3 0.448 4.530 3.960 0.203 0.000 0.295 327 G C -2.238 172.523 174.900 -0.231 0.000 1.461 327 G CA -0.876 44.093 45.100 -0.218 0.000 0.817 327 G HN 1.022 nan 8.290 nan 0.000 0.556 328 L N 0.209 121.558 121.223 0.210 0.000 2.305 328 L HA 0.843 5.305 4.340 0.203 0.000 0.281 328 L C -0.351 176.580 176.870 0.102 0.000 1.085 328 L CA -0.324 54.669 54.840 0.255 0.000 0.813 328 L CB 0.749 43.015 42.059 0.346 0.000 1.157 328 L HN 0.509 nan 8.230 nan 0.000 0.436 329 L N 3.803 125.037 121.223 0.019 0.000 2.359 329 L HA 0.535 4.997 4.340 0.203 0.000 0.256 329 L C -0.673 176.235 176.870 0.064 0.000 1.026 329 L CA -1.061 53.759 54.840 -0.033 0.000 0.828 329 L CB 2.083 43.987 42.059 -0.258 0.000 1.406 329 L HN 0.513 nan 8.230 nan 0.000 0.413 330 N N 2.086 120.844 118.700 0.096 0.000 2.518 330 N HA 0.528 5.390 4.740 0.203 0.000 0.283 330 N C -0.901 174.821 175.510 0.353 0.000 1.119 330 N CA -0.171 53.005 53.050 0.209 0.000 0.983 330 N CB 1.671 40.235 38.487 0.128 0.000 1.139 330 N HN 0.403 nan 8.380 nan 0.000 0.465 331 M N 0.936 120.744 119.600 0.345 0.000 2.433 331 M HA 0.338 4.940 4.480 0.203 0.000 0.290 331 M C -1.359 174.856 176.300 -0.143 0.000 1.173 331 M CA -0.392 54.973 55.300 0.109 0.000 0.905 331 M CB 2.015 34.578 32.600 -0.062 0.000 1.692 331 M HN 0.502 nan 8.290 nan 0.000 0.462 332 T N 3.041 117.266 114.554 -0.547 0.000 2.912 332 T HA 0.544 5.016 4.350 0.203 0.000 0.299 332 T C -0.995 173.470 174.700 -0.391 0.000 1.052 332 T CA -0.564 61.152 62.100 -0.640 0.000 0.996 332 T CB 1.550 69.659 68.868 -1.266 0.000 1.070 332 T HN 0.758 nan 8.240 nan 0.000 0.465 333 K N 3.461 123.679 120.400 -0.304 0.000 2.295 333 K HA 0.349 4.791 4.320 0.203 0.000 0.270 333 K C 0.528 177.042 176.600 -0.142 0.000 1.011 333 K CA -0.566 55.619 56.287 -0.170 0.000 0.953 333 K CB 0.636 33.023 32.500 -0.188 0.000 0.956 333 K HN 0.405 nan 8.250 nan 0.000 0.477 334 I N 0.567 121.112 120.570 -0.041 0.000 3.971 334 I HA 0.177 4.469 4.170 0.203 0.000 0.303 334 I C 0.244 176.363 176.117 0.004 0.000 1.233 334 I CA 0.390 61.672 61.300 -0.029 0.000 1.346 334 I CB 0.376 38.398 38.000 0.037 0.000 1.273 334 I HN 0.638 nan 8.210 nan 0.000 0.448 335 A N 0.751 123.596 122.820 0.042 0.000 2.594 335 A HA 0.703 5.145 4.320 0.203 0.000 0.295 335 A C -1.106 176.535 177.584 0.095 0.000 1.071 335 A CA -0.334 51.736 52.037 0.055 0.000 0.685 335 A CB 2.015 21.056 19.000 0.067 0.000 1.285 335 A HN 0.096 nan 8.150 nan 0.000 0.405 336 Q N 0.347 120.203 119.800 0.094 0.000 2.304 336 Q HA 0.524 4.986 4.340 0.203 0.000 0.270 336 Q C 0.464 176.592 176.000 0.214 0.000 1.035 336 Q CA 0.619 56.520 55.803 0.163 0.000 0.781 336 Q CB 1.630 30.371 28.738 0.004 0.000 1.261 336 Q HN 2.479 nan 8.270 nan 0.000 0.444 337 G N 2.780 111.797 108.800 0.363 0.000 2.390 337 G HA2 -0.155 3.927 3.960 0.203 0.000 0.299 337 G HA3 -0.155 3.927 3.960 0.203 0.000 0.299 337 G C 0.831 175.765 174.900 0.057 0.000 1.002 337 G CA 0.773 45.946 45.100 0.122 0.000 0.979 337 G HN 1.856 nan 8.290 nan 0.000 0.513 338 G N -1.577 107.256 108.800 0.055 0.000 2.189 338 G HA2 -0.326 3.755 3.960 0.203 0.000 0.267 338 G HA3 -0.326 3.755 3.960 0.203 0.000 0.267 338 G C 0.512 175.430 174.900 0.030 0.000 0.975 338 G CA 0.929 46.047 45.100 0.031 0.000 0.644 338 G HN 1.054 nan 8.290 nan 0.000 0.537 339 R N 0.920 121.443 120.500 0.038 0.000 2.254 339 R HA 0.591 5.053 4.340 0.203 0.000 0.318 339 R C 0.668 176.979 176.300 0.019 0.000 1.031 339 R CA 0.116 56.230 56.100 0.023 0.000 0.905 339 R CB 0.790 31.102 30.300 0.020 0.000 1.050 339 R HN 0.417 nan 8.270 nan 0.000 0.456 340 K N 3.539 123.944 120.400 0.009 0.000 2.414 340 K HA 0.272 4.714 4.320 0.203 0.000 0.272 340 K C -0.149 176.446 176.600 -0.008 0.000 0.993 340 K CA 0.205 56.493 56.287 0.002 0.000 0.964 340 K CB 0.236 32.734 32.500 -0.004 0.000 0.925 340 K HN 0.540 nan 8.250 nan 0.000 0.487 341 L N 0.923 122.134 121.223 -0.020 0.000 2.371 341 L HA 0.554 5.016 4.340 0.203 0.000 0.262 341 L C 0.145 176.988 176.870 -0.046 0.000 1.006 341 L CA -1.527 53.292 54.840 -0.035 0.000 0.818 341 L CB 2.174 44.203 42.059 -0.050 0.000 1.354 341 L HN 0.631 nan 8.230 nan 0.000 0.415 342 R N 2.341 122.814 120.500 -0.045 0.000 2.401 342 R HA 0.191 4.653 4.340 0.203 0.000 0.299 342 R C -0.524 175.730 176.300 -0.076 0.000 1.064 342 R CA -0.098 55.976 56.100 -0.044 0.000 1.000 342 R CB 0.349 30.632 30.300 -0.028 0.000 0.973 342 R HN 0.497 nan 8.270 nan 0.000 0.438 343 K N 2.902 123.244 120.400 -0.096 0.000 2.518 343 K HA -0.089 4.352 4.320 0.203 0.000 0.276 343 K C 0.353 176.872 176.600 -0.134 0.000 0.974 343 K CA 0.491 56.665 56.287 -0.188 0.000 0.986 343 K CB 0.302 32.672 32.500 -0.216 0.000 0.901 343 K HN 0.381 nan 8.250 nan 0.000 0.497 344 N N 2.962 121.541 118.700 -0.202 0.000 2.751 344 N HA 0.100 4.962 4.740 0.203 0.000 0.238 344 N C -1.750 173.732 175.510 -0.048 0.000 1.351 344 N CA -0.447 52.561 53.050 -0.070 0.000 0.751 344 N CB 0.215 38.662 38.487 -0.066 0.000 1.342 344 N HN 0.443 nan 8.380 nan 0.000 0.540 345 W N 1.912 123.202 121.300 -0.016 0.000 2.158 345 W HA 0.524 5.305 4.660 0.202 0.000 0.339 345 W C 1.247 177.758 176.519 -0.014 0.000 1.294 345 W CA 0.503 57.839 57.345 -0.015 0.000 1.231 345 W CB 1.208 30.664 29.460 -0.007 0.000 1.143 345 W HN 0.500 nan 8.180 nan 0.000 0.571 346 G N 2.906 111.893 108.800 0.312 0.000 2.519 346 G HA2 0.345 4.427 3.960 0.203 0.000 0.292 346 G HA3 0.345 4.427 3.960 0.203 0.000 0.292 346 G C -3.121 171.880 174.900 0.168 0.000 1.507 346 G CA -1.309 43.901 45.100 0.182 0.000 0.806 346 G HN 0.133 nan 8.290 nan 0.000 0.523 347 P HA 0.367 nan 4.420 nan 0.000 0.268 347 P C -0.411 176.981 177.300 0.154 0.000 1.205 347 P CA 0.182 63.365 63.100 0.138 0.000 0.771 347 P CB 1.686 33.461 31.700 0.124 0.000 0.858 348 S N 2.708 118.517 115.700 0.181 0.000 2.546 348 S HA 0.288 4.880 4.470 0.203 0.000 0.272 348 S C -1.474 173.305 174.600 0.299 0.000 1.140 348 S CA -0.811 57.534 58.200 0.241 0.000 0.920 348 S CB 0.752 64.093 63.200 0.235 0.000 1.083 348 S HN 0.516 nan 8.310 nan 0.000 0.476 349 W N 6.700 128.099 121.300 0.166 0.000 2.419 349 W HA 0.487 5.263 4.660 0.193 0.000 0.312 349 W C -1.548 175.081 176.519 0.184 0.000 1.323 349 W CA -0.328 57.106 57.345 0.149 0.000 1.293 349 W CB 0.549 30.079 29.460 0.117 0.000 1.324 349 W HN 0.430 nan 8.180 nan 0.000 0.512 350 V N 7.596 127.173 119.914 -0.561 0.000 2.513 350 V HA 0.387 4.629 4.120 0.203 0.000 0.299 350 V C -0.199 175.562 176.094 -0.556 0.000 1.035 350 V CA -0.867 61.123 62.300 -0.517 0.000 0.889 350 V CB 1.584 33.029 31.823 -0.631 0.000 0.988 350 V HN 0.269 nan 8.190 nan 0.000 0.440 351 V N 5.604 125.301 119.914 -0.362 0.000 2.483 351 V HA 0.455 4.697 4.120 0.203 0.000 0.297 351 V C -0.617 175.362 176.094 -0.192 0.000 1.027 351 V CA -0.531 61.584 62.300 -0.307 0.000 0.855 351 V CB 1.711 33.327 31.823 -0.345 0.000 0.995 351 V HN 0.687 nan 8.190 nan 0.000 0.424 352 L N 6.125 127.284 121.223 -0.107 0.000 2.295 352 L HA 0.835 5.297 4.340 0.203 0.000 0.285 352 L C 0.520 177.316 176.870 -0.124 0.000 1.035 352 L CA 0.679 55.490 54.840 -0.049 0.000 0.806 352 L CB 1.793 43.876 42.059 0.039 0.000 1.214 352 L HN 0.895 nan 8.230 nan 0.000 0.426 353 T N 0.636 115.158 114.554 -0.052 0.000 2.844 353 T HA 0.494 4.966 4.350 0.203 0.000 0.274 353 T C 1.004 175.651 174.700 -0.089 0.000 0.991 353 T CA -0.179 61.890 62.100 -0.051 0.000 0.983 353 T CB 0.814 69.721 68.868 0.065 0.000 1.310 353 T HN 0.590 nan 8.240 nan 0.000 0.596 354 G N 0.386 109.097 108.800 -0.149 0.000 2.598 354 G HA2 -0.023 4.059 3.960 0.203 0.000 0.215 354 G HA3 -0.023 4.059 3.960 0.203 0.000 0.215 354 G C 0.896 175.722 174.900 -0.124 0.000 1.131 354 G CA 0.783 45.806 45.100 -0.127 0.000 0.785 354 G HN 0.939 nan 8.290 nan 0.000 0.539 355 N N -2.366 116.234 118.700 -0.166 0.000 2.036 355 N HA 0.185 5.047 4.740 0.203 0.000 0.228 355 N C -0.064 175.470 175.510 0.040 0.000 1.368 355 N CA -0.136 52.879 53.050 -0.058 0.000 0.846 355 N CB 0.856 39.309 38.487 -0.057 0.000 1.145 355 N HN -0.006 nan 8.380 nan 0.000 0.502 356 S N -0.225 115.515 115.700 0.067 0.000 2.607 356 S HA 0.589 5.181 4.470 0.203 0.000 0.273 356 S C -2.033 172.610 174.600 0.070 0.000 1.148 356 S CA -0.709 57.566 58.200 0.126 0.000 0.833 356 S CB 1.843 65.190 63.200 0.245 0.000 1.130 356 S HN 0.137 nan 8.310 nan 0.000 0.470 357 L N 2.227 123.461 121.223 0.019 0.000 2.356 357 L HA 0.765 5.227 4.340 0.203 0.000 0.277 357 L C -1.367 175.300 176.870 -0.339 0.000 0.996 357 L CA -0.398 54.329 54.840 -0.187 0.000 0.822 357 L CB 1.534 43.485 42.059 -0.180 0.000 1.256 357 L HN 0.511 nan 8.230 nan 0.000 0.413 358 V N 4.830 124.492 119.914 -0.421 0.000 2.604 358 V HA 0.532 4.773 4.120 0.203 0.000 0.305 358 V C -0.775 175.007 176.094 -0.519 0.000 1.043 358 V CA -0.588 61.533 62.300 -0.297 0.000 0.888 358 V CB 1.711 33.585 31.823 0.086 0.000 0.995 358 V HN 0.474 nan 8.190 nan 0.000 0.429 359 F N 3.303 123.151 119.950 -0.169 0.000 2.482 359 F HA 0.704 5.359 4.527 0.213 0.000 0.331 359 F C -0.490 175.203 175.800 -0.178 0.000 1.115 359 F CA -0.603 57.326 58.000 -0.119 0.000 0.955 359 F CB 1.579 40.468 39.000 -0.184 0.000 1.136 359 F HN 0.337 nan 8.300 nan 0.000 0.452 360 Y N 0.284 120.749 120.300 0.276 0.000 2.468 360 Y HA 0.560 5.224 4.550 0.190 0.000 0.342 360 Y C 1.249 177.283 175.900 0.223 0.000 1.021 360 Y CA -0.999 57.260 58.100 0.265 0.000 1.079 360 Y CB 1.456 40.139 38.460 0.372 0.000 1.226 360 Y HN 0.609 nan 8.280 nan 0.000 0.460 361 R N 1.512 122.190 120.500 0.296 0.000 2.096 361 R HA -0.007 4.455 4.340 0.203 0.000 0.235 361 R C 0.250 176.671 176.300 0.202 0.000 1.127 361 R CA 2.148 58.363 56.100 0.192 0.000 0.968 361 R CB -0.931 29.445 30.300 0.128 0.000 0.861 361 R HN 0.810 nan 8.270 nan 0.000 0.440 362 E N -1.164 119.170 120.200 0.222 0.000 2.449 362 E HA 0.456 4.928 4.350 0.203 0.000 0.278 362 E C -3.050 173.580 176.600 0.051 0.000 0.992 362 E CA -2.417 54.072 56.400 0.148 0.000 0.807 362 E CB 2.259 31.994 29.700 0.060 0.000 1.350 362 E HN 0.091 nan 8.360 nan 0.000 0.462 363 P HA 0.274 nan 4.420 nan 0.000 0.274 363 P C -2.471 174.452 177.300 -0.627 0.000 1.237 363 P CA -1.293 61.385 63.100 -0.703 0.000 0.793 363 P CB -0.596 30.750 31.700 -0.591 0.000 0.977 364 P HA -0.015 nan 4.420 nan 0.000 0.267 364 P C -1.333 175.787 177.300 -0.300 0.000 1.195 364 P CA -0.458 62.357 63.100 -0.475 0.000 0.773 364 P CB -0.732 30.684 31.700 -0.474 0.000 0.837 365 P HA -0.093 nan 4.420 nan 0.000 0.222 365 P C 0.313 177.542 177.300 -0.117 0.000 1.147 365 P CA 1.537 64.563 63.100 -0.123 0.000 0.790 365 P CB 0.377 32.029 31.700 -0.080 0.000 0.780 366 T N -3.163 111.311 114.554 -0.134 0.000 2.722 366 T HA 0.454 4.926 4.350 0.203 0.000 0.314 366 T C -1.432 173.206 174.700 -0.103 0.000 1.675 366 T CA 0.215 62.254 62.100 -0.102 0.000 1.003 366 T CB 0.202 69.033 68.868 -0.063 0.000 1.602 366 T HN 0.045 nan 8.240 nan 0.000 0.496 367 A N 2.410 125.188 122.820 -0.070 0.000 2.466 367 A HA -0.071 4.371 4.320 0.203 0.000 0.295 367 A C -1.091 176.459 177.584 -0.057 0.000 1.465 367 A CA 0.978 52.989 52.037 -0.043 0.000 0.744 367 A CB -1.522 17.467 19.000 -0.019 0.000 1.098 367 A HN 0.691 nan 8.150 nan 0.000 0.402 368 P HA -0.163 nan 4.420 nan 0.000 0.222 368 P C 1.499 178.875 177.300 0.126 0.000 1.147 368 P CA 1.477 64.494 63.100 -0.139 0.000 0.790 368 P CB -0.410 31.140 31.700 -0.249 0.000 0.780 369 S N 0.391 116.146 115.700 0.091 0.000 2.469 369 S HA -0.108 4.484 4.470 0.203 0.000 0.238 369 S C 2.028 176.674 174.600 0.077 0.000 0.998 369 S CA 1.241 59.501 58.200 0.100 0.000 0.957 369 S CB -1.464 61.764 63.200 0.046 0.000 0.764 369 S HN 0.340 nan 8.310 nan 0.000 0.514 370 S N 0.689 116.432 115.700 0.073 0.000 2.561 370 S HA 0.375 4.967 4.470 0.203 0.000 0.225 370 S C 1.706 176.332 174.600 0.043 0.000 0.977 370 S CA 0.770 59.007 58.200 0.061 0.000 0.926 370 S CB -0.815 62.428 63.200 0.073 0.000 0.769 370 S HN 1.221 nan 8.310 nan 0.000 0.533 371 G N 1.179 110.050 108.800 0.118 0.000 5.353 371 G HA2 -0.364 3.718 3.960 0.203 0.000 0.283 371 G HA3 -0.364 3.718 3.960 0.203 0.000 0.283 371 G C 0.718 175.688 174.900 0.116 0.000 1.457 371 G CA 0.164 45.273 45.100 0.015 0.000 0.951 371 G HN 0.578 nan 8.290 nan 0.000 0.731 372 W N 2.041 123.432 121.300 0.151 0.000 2.467 372 W HA 0.366 5.098 4.660 0.120 0.000 0.275 372 W C 2.056 178.535 176.519 -0.067 0.000 1.239 372 W CA 1.404 58.791 57.345 0.070 0.000 1.266 372 W CB -0.282 29.229 29.460 0.085 0.000 1.112 372 W HN 1.478 nan 8.180 nan 0.000 0.576 373 G N 0.425 109.329 108.800 0.173 0.000 2.645 373 G HA2 -0.278 3.804 3.960 0.203 0.000 0.246 373 G HA3 -0.278 3.804 3.960 0.203 0.000 0.246 373 G C -2.430 172.515 174.900 0.075 0.000 1.322 373 G CA -0.871 44.243 45.100 0.025 0.000 0.898 373 G HN -0.058 nan 8.290 nan 0.000 0.573 374 P HA 0.435 nan 4.420 nan 0.000 0.267 374 P C 0.947 178.274 177.300 0.045 0.000 1.200 374 P CA 0.747 63.864 63.100 0.029 0.000 0.772 374 P CB 0.671 32.375 31.700 0.008 0.000 0.855 375 A N 3.127 125.960 122.820 0.021 0.000 2.019 375 A HA -0.069 4.372 4.320 0.203 0.000 0.219 375 A C 2.111 179.699 177.584 0.007 0.000 1.164 375 A CA 1.918 53.950 52.037 -0.009 0.000 0.644 375 A CB -1.469 17.506 19.000 -0.042 0.000 0.805 375 A HN 0.661 nan 8.150 nan 0.000 0.449 376 G N -0.890 107.921 108.800 0.019 0.000 2.744 376 G HA2 0.189 4.271 3.960 0.203 0.000 0.211 376 G HA3 0.189 4.271 3.960 0.203 0.000 0.211 376 G C 0.538 175.474 174.900 0.060 0.000 1.143 376 G CA 0.444 45.559 45.100 0.026 0.000 0.788 376 G HN 0.374 nan 8.290 nan 0.000 0.534 377 S N 0.979 116.735 115.700 0.093 0.000 2.465 377 S HA 0.521 5.113 4.470 0.203 0.000 0.280 377 S C 0.757 175.523 174.600 0.276 0.000 1.232 377 S CA -0.301 57.995 58.200 0.159 0.000 1.066 377 S CB 0.509 63.786 63.200 0.129 0.000 0.929 377 S HN 0.710 nan 8.310 nan 0.000 0.494 378 R N 4.188 124.820 120.500 0.220 0.000 2.297 378 R HA 0.628 5.090 4.340 0.203 0.000 0.308 378 R C -2.895 173.475 176.300 0.115 0.000 1.029 378 R CA -1.995 54.201 56.100 0.159 0.000 0.929 378 R CB -0.965 29.375 30.300 0.066 0.000 1.046 378 R HN 0.467 nan 8.270 nan 0.000 0.461 379 P HA 0.156 nan 4.420 nan 0.000 0.274 379 P C -0.207 176.973 177.300 -0.200 0.000 1.237 379 P CA -0.277 62.494 63.100 -0.549 0.000 0.793 379 P CB 1.011 32.349 31.700 -0.604 0.000 0.977 380 E N 0.203 120.316 120.200 -0.146 0.000 2.170 380 E HA 0.077 4.549 4.350 0.203 0.000 0.191 380 E C 0.305 176.858 176.600 -0.078 0.000 0.981 380 E CA 0.196 56.554 56.400 -0.070 0.000 0.830 380 E CB -0.019 29.658 29.700 -0.039 0.000 0.775 380 E HN 0.447 nan 8.360 nan 0.000 0.470 381 S N -0.497 115.168 115.700 -0.060 0.000 2.615 381 S HA 0.541 5.133 4.470 0.203 0.000 0.268 381 S C -0.961 173.687 174.600 0.079 0.000 1.146 381 S CA -0.418 57.767 58.200 -0.025 0.000 0.818 381 S CB 1.437 64.578 63.200 -0.097 0.000 1.111 381 S HN 0.476 nan 8.310 nan 0.000 0.465 382 S N -0.413 115.333 115.700 0.076 0.000 2.570 382 S HA 0.860 5.452 4.470 0.203 0.000 0.270 382 S C -0.774 173.900 174.600 0.123 0.000 1.149 382 S CA -0.275 57.989 58.200 0.106 0.000 0.837 382 S CB 0.916 64.148 63.200 0.054 0.000 1.124 382 S HN 2.205 nan 8.310 nan 0.000 0.465 383 V N -1.029 118.979 119.914 0.156 0.000 2.914 383 V HA 0.714 4.956 4.120 0.203 0.000 0.314 383 V C -0.858 175.340 176.094 0.174 0.000 1.084 383 V CA -0.815 61.608 62.300 0.205 0.000 0.963 383 V CB 1.705 33.720 31.823 0.319 0.000 1.025 383 V HN 0.984 nan 8.190 nan 0.000 0.432 384 D N 1.877 122.375 120.400 0.163 0.000 2.348 384 D HA 0.296 5.058 4.640 0.203 0.000 0.253 384 D C 0.722 177.090 176.300 0.113 0.000 1.161 384 D CA 0.071 54.145 54.000 0.124 0.000 0.876 384 D CB 1.467 42.326 40.800 0.098 0.000 1.160 384 D HN 0.652 nan 8.370 nan 0.000 0.459 385 L N 3.158 124.436 121.223 0.092 0.000 2.509 385 L HA 0.146 4.607 4.340 0.203 0.000 0.222 385 L C 1.155 178.052 176.870 0.044 0.000 1.123 385 L CA -0.033 54.852 54.840 0.074 0.000 0.856 385 L CB -0.027 42.073 42.059 0.068 0.000 0.985 385 L HN 0.149 nan 8.230 nan 0.000 0.456 386 R N 0.915 121.439 120.500 0.040 0.000 2.480 386 R HA 0.109 4.571 4.340 0.203 0.000 0.303 386 R C 1.222 177.533 176.300 0.018 0.000 0.985 386 R CA 0.740 56.855 56.100 0.025 0.000 1.051 386 R CB -0.103 30.212 30.300 0.025 0.000 0.935 386 R HN 0.303 nan 8.270 nan 0.000 0.410 387 G N 1.781 110.588 108.800 0.012 0.000 2.187 387 G HA2 -0.364 3.718 3.960 0.203 0.000 0.261 387 G HA3 -0.364 3.718 3.960 0.203 0.000 0.261 387 G C 0.375 175.273 174.900 -0.003 0.000 1.000 387 G CA 0.276 45.378 45.100 0.004 0.000 0.718 387 G HN 0.878 nan 8.290 nan 0.000 0.519 388 A N -0.541 122.278 122.820 -0.001 0.000 2.406 388 A HA 0.780 5.222 4.320 0.203 0.000 0.243 388 A C 0.794 178.355 177.584 -0.039 0.000 1.082 388 A CA 0.992 53.016 52.037 -0.022 0.000 0.786 388 A CB 0.628 19.623 19.000 -0.007 0.000 1.029 388 A HN 2.119 nan 8.150 nan 0.000 0.495 389 A N 0.894 123.667 122.820 -0.079 0.000 2.331 389 A HA 0.648 5.090 4.320 0.203 0.000 0.320 389 A C -0.877 176.634 177.584 -0.122 0.000 1.138 389 A CA -0.439 51.556 52.037 -0.069 0.000 0.790 389 A CB 0.597 19.573 19.000 -0.040 0.000 1.206 389 A HN 0.679 nan 8.150 nan 0.000 0.470 390 L N 1.286 122.464 121.223 -0.075 0.000 2.331 390 L HA 0.914 5.376 4.340 0.203 0.000 0.275 390 L C 0.386 177.246 176.870 -0.018 0.000 1.022 390 L CA 0.039 54.809 54.840 -0.116 0.000 0.812 390 L CB 1.528 43.514 42.059 -0.122 0.000 1.257 390 L HN 1.094 nan 8.230 nan 0.000 0.435 391 A N 1.052 123.869 122.820 -0.004 0.000 2.597 391 A HA 0.424 4.865 4.320 0.203 0.000 0.292 391 A C -1.401 176.275 177.584 0.154 0.000 1.057 391 A CA -0.680 51.438 52.037 0.135 0.000 0.674 391 A CB 0.464 19.585 19.000 0.202 0.000 1.278 391 A HN 0.776 nan 8.150 nan 0.000 0.416 392 H N 0.233 119.371 119.070 0.115 0.000 2.928 392 H HA 0.356 5.034 4.556 0.204 0.000 0.338 392 H C 1.398 176.759 175.328 0.054 0.000 1.047 392 H CA 1.313 57.414 56.048 0.089 0.000 1.435 392 H CB 1.092 30.890 29.762 0.060 0.000 1.428 392 H HN 0.782 nan 8.280 nan 0.000 0.590 393 G N 4.130 113.005 108.800 0.126 0.000 3.379 393 G HA2 -0.063 4.019 3.960 0.203 0.000 0.253 393 G HA3 -0.063 4.019 3.960 0.203 0.000 0.253 393 G C 1.246 176.240 174.900 0.156 0.000 1.262 393 G CA -0.122 45.063 45.100 0.142 0.000 0.959 393 G HN 0.807 nan 8.290 nan 0.000 0.524 394 R N -0.933 119.690 120.500 0.204 0.000 2.120 394 R HA -0.044 4.418 4.340 0.203 0.000 0.234 394 R C 1.427 177.645 176.300 -0.137 0.000 1.123 394 R CA 1.113 57.197 56.100 -0.026 0.000 0.975 394 R CB -0.427 29.694 30.300 -0.298 0.000 0.866 394 R HN 0.305 nan 8.270 nan 0.000 0.446 395 H N 0.129 119.223 119.070 0.041 0.000 2.548 395 H HA 0.201 4.878 4.556 0.203 0.000 0.265 395 H C 1.493 176.814 175.328 -0.011 0.000 0.969 395 H CA 0.636 56.683 56.048 -0.002 0.000 1.155 395 H CB 0.500 30.241 29.762 -0.036 0.000 1.394 395 H HN 0.252 nan 8.280 nan 0.000 0.570 396 L N -1.075 120.200 121.223 0.087 0.000 2.701 396 L HA 0.216 4.678 4.340 0.203 0.000 0.238 396 L C 0.491 177.427 176.870 0.110 0.000 1.106 396 L CA 0.004 54.876 54.840 0.053 0.000 0.898 396 L CB 0.807 42.849 42.059 -0.028 0.000 1.188 396 L HN -0.091 nan 8.230 nan 0.000 0.508 397 S N -1.012 114.773 115.700 0.141 0.000 2.550 397 S HA 0.291 4.883 4.470 0.203 0.000 0.270 397 S C 0.484 175.158 174.600 0.123 0.000 1.145 397 S CA -0.103 58.221 58.200 0.206 0.000 0.852 397 S CB 1.741 65.163 63.200 0.370 0.000 1.119 397 S HN 0.119 nan 8.310 nan 0.000 0.465 398 S N 2.145 117.899 115.700 0.089 0.000 2.575 398 S HA 0.293 4.885 4.470 0.203 0.000 0.215 398 S C 0.456 175.058 174.600 0.002 0.000 0.966 398 S CA -0.407 57.816 58.200 0.038 0.000 0.911 398 S CB -0.206 63.007 63.200 0.021 0.000 0.780 398 S HN 0.636 nan 8.310 nan 0.000 0.514 399 R N 1.625 122.113 120.500 -0.019 0.000 2.491 399 R HA 0.259 4.721 4.340 0.203 0.000 0.283 399 R C 1.499 177.771 176.300 -0.048 0.000 1.072 399 R CA -0.309 55.726 56.100 -0.108 0.000 1.048 399 R CB 0.475 30.620 30.300 -0.259 0.000 0.983 399 R HN 0.317 nan 8.270 nan 0.000 0.450 400 R N 1.947 122.412 120.500 -0.058 0.000 2.094 400 R HA -0.156 4.306 4.340 0.203 0.000 0.239 400 R C -0.142 176.157 176.300 -0.001 0.000 1.137 400 R CA 1.548 57.639 56.100 -0.015 0.000 0.943 400 R CB 0.119 30.402 30.300 -0.028 0.000 0.850 400 R HN 0.540 nan 8.270 nan 0.000 0.433 401 N N 0.717 119.394 118.700 -0.039 0.000 2.626 401 N HA 0.191 5.053 4.740 0.203 0.000 0.242 401 N C -1.307 174.176 175.510 -0.044 0.000 1.005 401 N CA -0.217 52.809 53.050 -0.039 0.000 0.905 401 N CB 1.973 40.451 38.487 -0.015 0.000 1.128 401 N HN 0.043 nan 8.380 nan 0.000 0.512 402 V N 0.030 119.888 119.914 -0.093 0.000 2.686 402 V HA 0.617 4.858 4.120 0.203 0.000 0.306 402 V C -0.413 175.624 176.094 -0.096 0.000 1.065 402 V CA -0.990 61.306 62.300 -0.007 0.000 0.894 402 V CB 2.434 34.318 31.823 0.101 0.000 1.004 402 V HN 0.419 nan 8.190 nan 0.000 0.424 403 L N 3.697 124.912 121.223 -0.014 0.000 2.365 403 L HA 0.765 5.226 4.340 0.203 0.000 0.273 403 L C -1.080 175.778 176.870 -0.020 0.000 1.000 403 L CA -0.550 54.247 54.840 -0.071 0.000 0.819 403 L CB 1.967 43.958 42.059 -0.113 0.000 1.284 403 L HN 1.064 nan 8.230 nan 0.000 0.418 404 H N 4.757 123.744 119.070 -0.139 0.000 2.459 404 H HA 0.631 5.310 4.556 0.205 0.000 0.332 404 H C -1.299 173.858 175.328 -0.286 0.000 1.094 404 H CA -0.323 55.618 56.048 -0.177 0.000 1.224 404 H CB 1.310 31.021 29.762 -0.084 0.000 1.449 404 H HN 0.543 nan 8.280 nan 0.000 0.484 405 I N 5.088 125.033 120.570 -1.042 0.000 2.498 405 I HA 0.407 4.699 4.170 0.203 0.000 0.290 405 I C -0.449 175.016 176.117 -1.088 0.000 1.032 405 I CA -0.811 59.883 61.300 -1.011 0.000 1.073 405 I CB 1.929 39.243 38.000 -1.143 0.000 1.251 405 I HN 0.490 nan 8.210 nan 0.000 0.426 406 R N 3.896 124.019 120.500 -0.628 0.000 2.513 406 R HA 0.598 5.059 4.340 0.203 0.000 0.301 406 R C -0.710 175.491 176.300 -0.166 0.000 0.968 406 R CA -0.353 55.540 56.100 -0.345 0.000 0.872 406 R CB 1.806 31.985 30.300 -0.201 0.000 1.177 406 R HN 0.829 nan 8.270 nan 0.000 0.444 407 T N 1.014 115.530 114.554 -0.063 0.000 2.936 407 T HA 0.259 4.731 4.350 0.203 0.000 0.282 407 T C 1.613 176.279 174.700 -0.057 0.000 1.003 407 T CA -0.857 61.237 62.100 -0.010 0.000 1.005 407 T CB 0.973 69.902 68.868 0.102 0.000 1.097 407 T HN 0.666 nan 8.240 nan 0.000 0.532 408 I N -1.907 118.634 120.570 -0.049 0.000 2.676 408 I HA 0.187 4.479 4.170 0.203 0.000 0.259 408 I C -0.958 175.091 176.117 -0.114 0.000 1.194 408 I CA -0.101 61.162 61.300 -0.062 0.000 1.473 408 I CB -1.720 36.259 38.000 -0.035 0.000 1.096 408 I HN 0.411 nan 8.210 nan 0.000 0.443 409 P HA 0.169 nan 4.420 nan 0.000 0.242 409 P C 1.089 178.158 177.300 -0.383 0.000 1.197 409 P CA 1.174 64.079 63.100 -0.324 0.000 0.765 409 P CB -0.037 31.355 31.700 -0.513 0.000 0.936 410 G N -1.050 107.591 108.800 -0.265 0.000 2.141 410 G HA2 -0.192 3.890 3.960 0.203 0.000 0.242 410 G HA3 -0.192 3.890 3.960 0.203 0.000 0.242 410 G C -0.062 174.820 174.900 -0.030 0.000 0.982 410 G CA -0.479 44.547 45.100 -0.124 0.000 0.662 410 G HN 0.390 nan 8.290 nan 0.000 0.527 411 H N 1.021 120.118 119.070 0.045 0.000 2.683 411 H HA 0.586 5.262 4.556 0.201 0.000 0.339 411 H C 0.460 175.832 175.328 0.074 0.000 1.081 411 H CA 0.159 56.254 56.048 0.079 0.000 1.432 411 H CB 0.813 30.649 29.762 0.124 0.000 1.462 411 H HN 0.558 nan 8.280 nan 0.000 0.557 412 E N 2.170 122.495 120.200 0.209 0.000 2.314 412 E HA 0.456 4.928 4.350 0.203 0.000 0.272 412 E C -0.946 175.720 176.600 0.111 0.000 0.884 412 E CA -0.731 55.682 56.400 0.020 0.000 0.753 412 E CB 2.307 32.076 29.700 0.115 0.000 1.213 412 E HN 0.464 nan 8.360 nan 0.000 0.432 413 F N -0.446 119.438 119.950 -0.110 0.000 2.711 413 F HA 0.590 5.238 4.527 0.202 0.000 0.313 413 F C -1.712 174.033 175.800 -0.092 0.000 1.141 413 F CA -1.294 56.622 58.000 -0.140 0.000 0.941 413 F CB 0.931 39.797 39.000 -0.223 0.000 1.349 413 F HN 0.190 nan 8.300 nan 0.000 0.464 414 L N 2.604 123.848 121.223 0.035 0.000 2.325 414 L HA 0.674 5.136 4.340 0.203 0.000 0.278 414 L C -0.814 176.147 176.870 0.150 0.000 1.023 414 L CA -0.914 53.944 54.840 0.030 0.000 0.811 414 L CB 1.918 43.941 42.059 -0.059 0.000 1.249 414 L HN 0.577 nan 8.230 nan 0.000 0.431 415 L N 2.831 124.167 121.223 0.188 0.000 2.342 415 L HA 0.630 5.091 4.340 0.203 0.000 0.271 415 L C -0.546 176.444 176.870 0.201 0.000 1.008 415 L CA -0.542 54.407 54.840 0.181 0.000 0.818 415 L CB 2.055 44.132 42.059 0.031 0.000 1.296 415 L HN 0.569 nan 8.230 nan 0.000 0.427 416 Q N 1.933 121.837 119.800 0.173 0.000 2.386 416 Q HA 0.453 4.914 4.340 0.203 0.000 0.274 416 Q C -2.050 173.953 176.000 0.004 0.000 1.011 416 Q CA -0.208 55.642 55.803 0.078 0.000 0.867 416 Q CB 2.792 31.523 28.738 -0.013 0.000 1.409 416 Q HN 0.649 nan 8.270 nan 0.000 0.395 417 S N 1.795 117.487 115.700 -0.012 0.000 2.569 417 S HA 0.415 5.007 4.470 0.203 0.000 0.280 417 S C -0.375 174.169 174.600 -0.093 0.000 1.111 417 S CA -0.413 57.786 58.200 -0.002 0.000 0.887 417 S CB 1.346 64.613 63.200 0.111 0.000 1.095 417 S HN 0.621 nan 8.310 nan 0.000 0.476 418 D N 0.966 121.234 120.400 -0.219 0.000 2.347 418 D HA 0.081 4.843 4.640 0.203 0.000 0.215 418 D C -0.122 175.871 176.300 -0.512 0.000 0.976 418 D CA 0.919 54.679 54.000 -0.399 0.000 0.884 418 D CB -0.040 40.452 40.800 -0.513 0.000 0.915 418 D HN 0.514 nan 8.370 nan 0.000 0.526 419 H N 1.317 120.401 119.070 0.023 0.000 2.581 419 H HA 0.084 4.762 4.556 0.203 0.000 0.308 419 H C 1.346 176.702 175.328 0.046 0.000 1.040 419 H CA -0.194 55.875 56.048 0.035 0.000 1.231 419 H CB 1.491 31.282 29.762 0.049 0.000 1.396 419 H HN 0.084 nan 8.280 nan 0.000 0.467 420 E N 2.135 122.400 120.200 0.108 0.000 2.204 420 E HA -0.138 4.334 4.350 0.203 0.000 0.194 420 E C 1.318 177.981 176.600 0.105 0.000 0.989 420 E CA 1.333 57.785 56.400 0.086 0.000 0.824 420 E CB -0.467 29.265 29.700 0.054 0.000 0.756 420 E HN 0.629 nan 8.360 nan 0.000 0.477 421 T N -0.896 113.725 114.554 0.111 0.000 2.904 421 T HA -0.059 4.413 4.350 0.203 0.000 0.267 421 T C 1.701 176.466 174.700 0.108 0.000 1.059 421 T CA 0.890 63.042 62.100 0.087 0.000 1.137 421 T CB 0.019 68.923 68.868 0.061 0.000 0.879 421 T HN -0.004 nan 8.240 nan 0.000 0.467 422 E N 1.003 121.300 120.200 0.162 0.000 2.028 422 E HA 0.015 4.487 4.350 0.203 0.000 0.191 422 E C 2.169 178.959 176.600 0.317 0.000 0.988 422 E CA 0.774 57.305 56.400 0.218 0.000 0.799 422 E CB -0.507 29.351 29.700 0.265 0.000 0.755 422 E HN 0.394 nan 8.360 nan 0.000 0.447 423 L N 1.473 122.855 121.223 0.264 0.000 2.093 423 L HA -0.112 4.350 4.340 0.203 0.000 0.208 423 L C 2.547 179.576 176.870 0.266 0.000 1.085 423 L CA 1.472 56.473 54.840 0.270 0.000 0.755 423 L CB -0.304 41.843 42.059 0.145 0.000 0.904 423 L HN -0.020 nan 8.230 nan 0.000 0.435 424 R N -0.533 120.075 120.500 0.179 0.000 2.091 424 R HA -0.187 4.275 4.340 0.203 0.000 0.238 424 R C 2.115 178.496 176.300 0.135 0.000 1.136 424 R CA 1.470 57.651 56.100 0.135 0.000 0.959 424 R CB -0.368 29.971 30.300 0.066 0.000 0.856 424 R HN 0.466 nan 8.270 nan 0.000 0.437 425 A N -0.147 122.734 122.820 0.102 0.000 1.933 425 A HA -0.161 4.281 4.320 0.203 0.000 0.218 425 A C 1.815 179.396 177.584 -0.004 0.000 1.175 425 A CA 1.135 53.171 52.037 -0.002 0.000 0.628 425 A CB -0.863 18.081 19.000 -0.093 0.000 0.814 425 A HN 0.594 nan 8.150 nan 0.000 0.444 426 W N -1.296 120.028 121.300 0.040 0.000 2.381 426 W HA -0.123 4.655 4.660 0.197 0.000 0.301 426 W C 2.481 179.043 176.519 0.072 0.000 1.205 426 W CA 1.359 58.722 57.345 0.030 0.000 1.285 426 W CB -0.328 29.146 29.460 0.024 0.000 1.133 426 W HN 0.528 nan 8.180 nan 0.000 0.521 427 H N 0.953 120.166 119.070 0.239 0.000 2.319 427 H HA -0.123 4.555 4.556 0.203 0.000 0.299 427 H C 2.092 177.470 175.328 0.083 0.000 1.092 427 H CA 2.037 58.165 56.048 0.133 0.000 1.302 427 H CB -0.085 29.729 29.762 0.086 0.000 1.373 427 H HN 0.123 nan 8.280 nan 0.000 0.497 428 R N -0.136 120.503 120.500 0.232 0.000 2.090 428 R HA 0.015 4.476 4.340 0.203 0.000 0.228 428 R C 2.597 178.939 176.300 0.070 0.000 1.110 428 R CA 0.870 57.035 56.100 0.109 0.000 0.973 428 R CB -0.216 30.095 30.300 0.018 0.000 0.869 428 R HN 0.280 nan 8.270 nan 0.000 0.440 429 A N 1.544 124.382 122.820 0.030 0.000 1.873 429 A HA -0.100 4.341 4.320 0.203 0.000 0.215 429 A C 2.211 179.810 177.584 0.025 0.000 1.186 429 A CA 1.010 53.026 52.037 -0.034 0.000 0.616 429 A CB -0.529 18.368 19.000 -0.172 0.000 0.823 429 A HN 0.150 nan 8.150 nan 0.000 0.442 430 L N -0.943 120.341 121.223 0.101 0.000 2.042 430 L HA -0.210 4.252 4.340 0.203 0.000 0.210 430 L C 2.833 179.746 176.870 0.071 0.000 1.076 430 L CA 1.782 56.685 54.840 0.106 0.000 0.749 430 L CB -0.430 41.708 42.059 0.130 0.000 0.893 430 L HN 0.462 nan 8.230 nan 0.000 0.432 431 R N -0.400 120.157 120.500 0.096 0.000 2.073 431 R HA -0.172 4.289 4.340 0.203 0.000 0.234 431 R C 2.203 178.532 176.300 0.048 0.000 1.134 431 R CA 2.129 58.279 56.100 0.084 0.000 0.952 431 R CB -0.377 30.002 30.300 0.132 0.000 0.850 431 R HN 0.264 nan 8.270 nan 0.000 0.433 432 T N 0.610 115.187 114.554 0.037 0.000 2.759 432 T HA -0.119 4.352 4.350 0.203 0.000 0.269 432 T C 1.826 176.529 174.700 0.005 0.000 1.042 432 T CA 1.480 63.587 62.100 0.012 0.000 1.140 432 T CB -0.151 68.715 68.868 -0.003 0.000 0.864 432 T HN 0.053 nan 8.240 nan 0.000 0.455 433 V N 1.071 120.988 119.914 0.005 0.000 2.261 433 V HA -0.123 4.119 4.120 0.203 0.000 0.246 433 V C 2.352 178.451 176.094 0.007 0.000 1.047 433 V CA 1.502 63.801 62.300 -0.001 0.000 1.015 433 V CB -0.526 31.297 31.823 -0.000 0.000 0.642 433 V HN 0.464 nan 8.190 nan 0.000 0.446 434 I N -0.265 120.316 120.570 0.018 0.000 2.226 434 I HA -0.254 4.038 4.170 0.203 0.000 0.245 434 I C 2.513 178.638 176.117 0.013 0.000 1.100 434 I CA 1.651 62.961 61.300 0.017 0.000 1.374 434 I CB -0.346 37.666 38.000 0.019 0.000 1.057 434 I HN 0.362 nan 8.210 nan 0.000 0.413 435 E N 0.451 120.660 120.200 0.014 0.000 2.150 435 E HA -0.169 4.303 4.350 0.203 0.000 0.193 435 E C 2.044 178.647 176.600 0.006 0.000 0.985 435 E CA 0.763 57.170 56.400 0.012 0.000 0.814 435 E CB 0.022 29.730 29.700 0.014 0.000 0.752 435 E HN 0.415 nan 8.360 nan 0.000 0.466 436 R N 0.015 120.516 120.500 0.002 0.000 2.323 436 R HA 0.064 4.526 4.340 0.203 0.000 0.198 436 R C 1.538 177.836 176.300 -0.002 0.000 0.988 436 R CA 0.247 56.345 56.100 -0.002 0.000 1.041 436 R CB 0.209 30.504 30.300 -0.009 0.000 0.926 436 R HN 0.162 nan 8.270 nan 0.000 0.476 437 L N -0.306 120.918 121.223 0.002 0.000 2.638 437 L HA 0.134 4.596 4.340 0.203 0.000 0.232 437 L C 0.665 177.539 176.870 0.006 0.000 1.099 437 L CA -0.178 54.664 54.840 0.004 0.000 0.883 437 L CB 0.392 42.455 42.059 0.006 0.000 1.136 437 L HN -0.112 nan 8.230 nan 0.000 0.492 438 V N 0.000 119.918 119.914 0.006 0.000 2.409 438 V HA 0.000 4.242 4.120 0.203 0.000 0.244 438 V CA 0.000 62.304 62.300 0.007 0.000 1.235 438 V CB 0.000 31.827 31.823 0.007 0.000 1.184 438 V HN 0.000 nan 8.190 nan 0.000 0.556