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 2p0f_1_A DATA FIRST_RESID 320 DATA SEQUENCE SHEVEKSGLL NMTKIAQGGR KLRKNWGPSW VVLTGNSLVF YREPPPTAPS DATA SEQUENCE SGWGPAGSRP ESSVDLRGAA LAHGRHLSSR RNVLHIRTIP GHEFLLQSDH DATA SEQUENCE ETELRAWHRA LRTVIERLV 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 320 S HA 0.000 nan 4.470 nan 0.000 0.327 320 S C 0.000 174.546 174.600 -0.090 0.000 1.055 320 S CA 0.000 58.112 58.200 -0.147 0.000 1.107 320 S CB 0.000 63.167 63.200 -0.056 0.000 0.593 321 H N 0.590 119.733 119.070 0.121 0.000 2.555 321 H HA 0.271 4.905 4.556 0.130 0.000 0.269 321 H C 0.306 175.797 175.328 0.271 0.000 0.988 321 H CA 0.587 56.764 56.048 0.215 0.000 1.178 321 H CB -0.189 29.693 29.762 0.200 0.000 1.373 321 H HN 0.624 nan 8.280 nan 0.000 0.588 322 E N 1.285 121.632 120.200 0.245 0.000 2.502 322 E HA 0.017 4.527 4.350 0.267 0.000 0.261 322 E C -0.156 176.495 176.600 0.085 0.000 0.974 322 E CA -0.056 56.443 56.400 0.166 0.000 0.936 322 E CB 1.259 31.007 29.700 0.081 0.000 0.926 322 E HN -0.069 nan 8.360 nan 0.000 0.459 323 V N 4.612 124.516 119.914 -0.018 0.000 2.470 323 V HA -0.050 4.230 4.120 0.267 0.000 0.276 323 V C 1.257 177.262 176.094 -0.148 0.000 1.040 323 V CA 0.178 62.361 62.300 -0.195 0.000 1.008 323 V CB 0.949 32.532 31.823 -0.400 0.000 0.990 323 V HN 0.695 nan 8.190 nan 0.000 0.477 324 E N 3.338 123.446 120.200 -0.154 0.000 2.140 324 E HA 0.094 4.604 4.350 0.267 0.000 0.191 324 E C 0.612 177.069 176.600 -0.238 0.000 0.973 324 E CA 0.574 56.881 56.400 -0.155 0.000 0.829 324 E CB 0.547 30.171 29.700 -0.127 0.000 0.781 324 E HN 0.641 nan 8.360 nan 0.000 0.466 325 K N -0.039 120.173 120.400 -0.314 0.000 2.598 325 K HA 0.218 4.698 4.320 0.267 0.000 0.271 325 K C -1.668 174.676 176.600 -0.427 0.000 0.947 325 K CA -0.279 55.723 56.287 -0.475 0.000 0.854 325 K CB 1.671 33.673 32.500 -0.830 0.000 1.401 325 K HN 0.055 nan 8.250 nan 0.000 0.415 326 S N 0.597 116.072 115.700 -0.374 0.000 2.579 326 S HA 0.961 5.591 4.470 0.267 0.000 0.272 326 S C -0.586 173.843 174.600 -0.285 0.000 1.141 326 S CA -0.291 57.699 58.200 -0.349 0.000 0.843 326 S CB 2.037 64.994 63.200 -0.405 0.000 1.122 326 S HN 1.031 nan 8.310 nan 0.000 0.468 327 G N -0.063 108.368 108.800 -0.614 0.000 2.355 327 G HA2 0.441 4.561 3.960 0.267 0.000 0.296 327 G HA3 0.441 4.561 3.960 0.267 0.000 0.296 327 G C -2.274 172.530 174.900 -0.159 0.000 1.507 327 G CA -0.912 44.099 45.100 -0.148 0.000 0.823 327 G HN 0.997 nan 8.290 nan 0.000 0.569 328 L N 0.377 121.737 121.223 0.229 0.000 2.290 328 L HA 0.814 5.314 4.340 0.267 0.000 0.284 328 L C -0.331 176.589 176.870 0.082 0.000 1.078 328 L CA -0.334 54.654 54.840 0.246 0.000 0.815 328 L CB 0.639 42.903 42.059 0.341 0.000 1.162 328 L HN 0.485 nan 8.230 nan 0.000 0.435 329 L N 4.141 125.355 121.223 -0.014 0.000 2.350 329 L HA 0.527 5.027 4.340 0.267 0.000 0.260 329 L C -0.529 176.358 176.870 0.028 0.000 1.015 329 L CA -1.064 53.733 54.840 -0.071 0.000 0.821 329 L CB 2.015 43.901 42.059 -0.290 0.000 1.370 329 L HN 0.524 nan 8.230 nan 0.000 0.416 330 N N 2.524 121.251 118.700 0.046 0.000 2.529 330 N HA 0.431 5.331 4.740 0.267 0.000 0.278 330 N C -0.795 174.909 175.510 0.323 0.000 1.146 330 N CA -0.036 53.104 53.050 0.150 0.000 0.980 330 N CB 1.590 40.086 38.487 0.014 0.000 1.124 330 N HN 0.425 nan 8.380 nan 0.000 0.458 331 M N 0.960 120.767 119.600 0.345 0.000 2.484 331 M HA 0.326 4.966 4.480 0.267 0.000 0.289 331 M C -1.377 174.868 176.300 -0.091 0.000 1.206 331 M CA -0.402 54.988 55.300 0.149 0.000 0.892 331 M CB 2.133 34.683 32.600 -0.084 0.000 1.712 331 M HN 0.467 nan 8.290 nan 0.000 0.462 332 T N 3.266 117.523 114.554 -0.494 0.000 2.916 332 T HA 0.496 5.006 4.350 0.267 0.000 0.298 332 T C -0.931 173.540 174.700 -0.381 0.000 1.031 332 T CA -0.577 61.165 62.100 -0.597 0.000 0.993 332 T CB 1.449 69.630 68.868 -1.145 0.000 1.045 332 T HN 0.746 nan 8.240 nan 0.000 0.454 333 K N 3.887 124.112 120.400 -0.291 0.000 2.436 333 K HA 0.315 4.795 4.320 0.267 0.000 0.275 333 K C 0.610 177.113 176.600 -0.161 0.000 0.999 333 K CA -0.056 56.132 56.287 -0.166 0.000 0.980 333 K CB 0.740 33.142 32.500 -0.165 0.000 0.919 333 K HN 0.532 nan 8.250 nan 0.000 0.484 334 I N 0.549 121.077 120.570 -0.070 0.000 4.338 334 I HA 0.109 4.439 4.170 0.267 0.000 0.315 334 I C 0.055 176.158 176.117 -0.024 0.000 1.262 334 I CA 0.028 61.283 61.300 -0.074 0.000 1.298 334 I CB 0.976 38.939 38.000 -0.062 0.000 1.257 334 I HN 0.628 nan 8.210 nan 0.000 0.444 335 A N 0.624 123.459 122.820 0.025 0.000 2.604 335 A HA 0.716 5.197 4.320 0.267 0.000 0.295 335 A C -1.370 176.272 177.584 0.097 0.000 1.067 335 A CA -0.291 51.774 52.037 0.047 0.000 0.683 335 A CB 1.820 20.854 19.000 0.057 0.000 1.281 335 A HN 0.063 nan 8.150 nan 0.000 0.407 336 Q N 0.298 120.158 119.800 0.100 0.000 2.275 336 Q HA 0.520 5.020 4.340 0.267 0.000 0.266 336 Q C 0.423 176.546 176.000 0.206 0.000 1.002 336 Q CA 0.784 56.693 55.803 0.177 0.000 0.761 336 Q CB 1.512 30.270 28.738 0.033 0.000 1.255 336 Q HN 2.494 nan 8.270 nan 0.000 0.446 337 G N 2.666 111.672 108.800 0.343 0.000 2.321 337 G HA2 -0.132 3.988 3.960 0.267 0.000 0.287 337 G HA3 -0.132 3.988 3.960 0.267 0.000 0.287 337 G C 0.809 175.734 174.900 0.042 0.000 1.018 337 G CA 0.853 46.021 45.100 0.113 0.000 0.855 337 G HN 1.871 nan 8.290 nan 0.000 0.507 338 G N -1.780 107.044 108.800 0.039 0.000 2.195 338 G HA2 -0.260 3.860 3.960 0.267 0.000 0.246 338 G HA3 -0.260 3.860 3.960 0.267 0.000 0.246 338 G C 0.420 175.333 174.900 0.022 0.000 0.984 338 G CA 0.674 45.785 45.100 0.018 0.000 0.633 338 G HN 1.031 nan 8.290 nan 0.000 0.525 339 R N 1.001 121.520 120.500 0.032 0.000 2.229 339 R HA 0.431 4.932 4.340 0.267 0.000 0.328 339 R C 0.253 176.561 176.300 0.013 0.000 1.009 339 R CA -0.566 55.545 56.100 0.018 0.000 0.864 339 R CB 0.997 31.307 30.300 0.016 0.000 1.085 339 R HN 0.207 nan 8.270 nan 0.000 0.453 340 K N 3.168 123.569 120.400 0.001 0.000 2.382 340 K HA 0.213 4.693 4.320 0.267 0.000 0.275 340 K C -0.147 176.442 176.600 -0.019 0.000 1.009 340 K CA 0.121 56.402 56.287 -0.010 0.000 0.970 340 K CB 0.636 33.127 32.500 -0.015 0.000 0.934 340 K HN 0.309 nan 8.250 nan 0.000 0.479 341 L N 2.032 123.235 121.223 -0.034 0.000 2.354 341 L HA 0.461 4.961 4.340 0.267 0.000 0.269 341 L C 0.191 177.023 176.870 -0.064 0.000 1.005 341 L CA -1.079 53.732 54.840 -0.048 0.000 0.819 341 L CB 1.886 43.908 42.059 -0.061 0.000 1.311 341 L HN 0.558 nan 8.230 nan 0.000 0.423 342 R N 1.930 122.394 120.500 -0.059 0.000 2.543 342 R HA 0.192 4.693 4.340 0.267 0.000 0.277 342 R C -0.380 175.859 176.300 -0.102 0.000 1.074 342 R CA -0.479 55.583 56.100 -0.063 0.000 1.076 342 R CB 0.721 30.996 30.300 -0.041 0.000 0.993 342 R HN 0.522 nan 8.270 nan 0.000 0.459 343 K N 2.443 122.767 120.400 -0.127 0.000 2.485 343 K HA -0.077 4.403 4.320 0.267 0.000 0.277 343 K C 0.002 176.501 176.600 -0.168 0.000 0.990 343 K CA 0.420 56.568 56.287 -0.231 0.000 0.994 343 K CB 0.253 32.591 32.500 -0.271 0.000 0.906 343 K HN 0.402 nan 8.250 nan 0.000 0.488 344 N N 3.362 121.923 118.700 -0.231 0.000 2.685 344 N HA 0.116 5.016 4.740 0.267 0.000 0.252 344 N C -1.735 173.732 175.510 -0.072 0.000 1.261 344 N CA -0.496 52.496 53.050 -0.095 0.000 0.768 344 N CB 0.337 38.779 38.487 -0.076 0.000 1.304 344 N HN 0.430 nan 8.380 nan 0.000 0.536 345 W N 1.936 123.217 121.300 -0.032 0.000 2.216 345 W HA 0.526 5.346 4.660 0.265 0.000 0.326 345 W C 1.213 177.713 176.519 -0.031 0.000 1.319 345 W CA 0.182 57.507 57.345 -0.034 0.000 1.213 345 W CB 1.260 30.704 29.460 -0.027 0.000 1.171 345 W HN 0.468 nan 8.180 nan 0.000 0.557 346 G N 3.365 112.333 108.800 0.280 0.000 2.646 346 G HA2 0.532 4.652 3.960 0.267 0.000 0.291 346 G HA3 0.532 4.652 3.960 0.267 0.000 0.291 346 G C -3.124 171.865 174.900 0.148 0.000 1.445 346 G CA -1.362 43.835 45.100 0.162 0.000 0.814 346 G HN 0.101 nan 8.290 nan 0.000 0.495 347 P HA 0.443 nan 4.420 nan 0.000 0.275 347 P C -0.532 176.848 177.300 0.133 0.000 1.228 347 P CA -0.160 63.010 63.100 0.117 0.000 0.786 347 P CB 1.817 33.582 31.700 0.108 0.000 0.927 348 S N 1.914 117.709 115.700 0.159 0.000 2.546 348 S HA 0.342 4.972 4.470 0.267 0.000 0.272 348 S C -1.720 173.044 174.600 0.273 0.000 1.140 348 S CA -0.783 57.544 58.200 0.212 0.000 0.920 348 S CB 0.698 64.004 63.200 0.178 0.000 1.083 348 S HN 0.518 nan 8.310 nan 0.000 0.476 349 W N 6.767 128.171 121.300 0.174 0.000 2.388 349 W HA 0.546 5.360 4.660 0.255 0.000 0.308 349 W C -1.681 174.967 176.519 0.216 0.000 1.263 349 W CA -0.418 57.025 57.345 0.164 0.000 1.286 349 W CB 0.771 30.308 29.460 0.128 0.000 1.294 349 W HN 0.450 nan 8.180 nan 0.000 0.493 350 V N 7.481 127.076 119.914 -0.532 0.000 2.513 350 V HA 0.392 4.672 4.120 0.267 0.000 0.299 350 V C -0.214 175.570 176.094 -0.517 0.000 1.035 350 V CA -0.862 61.164 62.300 -0.457 0.000 0.889 350 V CB 1.540 33.052 31.823 -0.518 0.000 0.988 350 V HN 0.282 nan 8.190 nan 0.000 0.440 351 V N 5.630 125.354 119.914 -0.317 0.000 2.483 351 V HA 0.457 4.737 4.120 0.267 0.000 0.297 351 V C -0.620 175.369 176.094 -0.175 0.000 1.027 351 V CA -0.560 61.578 62.300 -0.271 0.000 0.855 351 V CB 1.727 33.364 31.823 -0.310 0.000 0.995 351 V HN 0.685 nan 8.190 nan 0.000 0.424 352 L N 6.196 127.357 121.223 -0.103 0.000 2.272 352 L HA 0.801 5.301 4.340 0.267 0.000 0.289 352 L C 0.503 177.314 176.870 -0.099 0.000 1.032 352 L CA 0.640 55.456 54.840 -0.040 0.000 0.810 352 L CB 1.603 43.690 42.059 0.047 0.000 1.205 352 L HN 0.901 nan 8.230 nan 0.000 0.422 353 T N 0.737 115.283 114.554 -0.014 0.000 2.876 353 T HA 0.507 5.017 4.350 0.267 0.000 0.277 353 T C 1.036 175.762 174.700 0.044 0.000 0.997 353 T CA -0.182 61.943 62.100 0.041 0.000 0.966 353 T CB 0.923 69.916 68.868 0.209 0.000 1.312 353 T HN 0.584 nan 8.240 nan 0.000 0.598 354 G N 0.290 109.121 108.800 0.051 0.000 2.598 354 G HA2 -0.023 4.097 3.960 0.267 0.000 0.215 354 G HA3 -0.023 4.097 3.960 0.267 0.000 0.215 354 G C 0.904 175.823 174.900 0.033 0.000 1.131 354 G CA 0.756 45.871 45.100 0.025 0.000 0.785 354 G HN 0.934 nan 8.290 nan 0.000 0.539 355 N N -2.357 116.381 118.700 0.063 0.000 2.067 355 N HA 0.178 5.078 4.740 0.267 0.000 0.227 355 N C 0.012 175.577 175.510 0.092 0.000 1.348 355 N CA -0.138 52.951 53.050 0.065 0.000 0.879 355 N CB 0.855 39.372 38.487 0.050 0.000 1.109 355 N HN -0.003 nan 8.380 nan 0.000 0.501 356 S N -0.057 115.708 115.700 0.109 0.000 2.588 356 S HA 0.584 5.214 4.470 0.267 0.000 0.275 356 S C -1.893 172.737 174.600 0.051 0.000 1.130 356 S CA -0.710 57.551 58.200 0.101 0.000 0.855 356 S CB 1.990 65.275 63.200 0.141 0.000 1.116 356 S HN 0.152 nan 8.310 nan 0.000 0.472 357 L N 2.466 123.682 121.223 -0.012 0.000 2.333 357 L HA 0.733 5.233 4.340 0.267 0.000 0.280 357 L C -1.342 175.254 176.870 -0.456 0.000 1.004 357 L CA -0.401 54.312 54.840 -0.211 0.000 0.820 357 L CB 1.429 43.394 42.059 -0.156 0.000 1.247 357 L HN 0.495 nan 8.230 nan 0.000 0.416 358 V N 5.237 124.833 119.914 -0.531 0.000 2.540 358 V HA 0.499 4.779 4.120 0.267 0.000 0.302 358 V C -0.697 175.025 176.094 -0.620 0.000 1.035 358 V CA -0.551 61.504 62.300 -0.407 0.000 0.873 358 V CB 1.532 33.394 31.823 0.066 0.000 0.992 358 V HN 0.472 nan 8.190 nan 0.000 0.428 359 F N 3.813 123.676 119.950 -0.144 0.000 2.458 359 F HA 0.687 5.381 4.527 0.278 0.000 0.336 359 F C -0.377 175.339 175.800 -0.140 0.000 1.114 359 F CA -0.585 57.353 58.000 -0.102 0.000 0.987 359 F CB 1.387 40.284 39.000 -0.173 0.000 1.130 359 F HN 0.347 nan 8.300 nan 0.000 0.458 360 Y N 0.364 120.836 120.300 0.286 0.000 2.468 360 Y HA 0.566 5.269 4.550 0.254 0.000 0.342 360 Y C 1.282 177.322 175.900 0.233 0.000 1.021 360 Y CA -0.996 57.268 58.100 0.273 0.000 1.079 360 Y CB 1.352 40.040 38.460 0.379 0.000 1.226 360 Y HN 0.603 nan 8.280 nan 0.000 0.460 361 R N 1.498 122.181 120.500 0.306 0.000 2.115 361 R HA -0.010 4.491 4.340 0.267 0.000 0.230 361 R C 0.320 176.742 176.300 0.204 0.000 1.111 361 R CA 1.975 58.194 56.100 0.200 0.000 0.976 361 R CB -0.911 29.465 30.300 0.127 0.000 0.870 361 R HN 0.815 nan 8.270 nan 0.000 0.445 362 E N -0.407 119.925 120.200 0.220 0.000 2.393 362 E HA 0.488 4.999 4.350 0.267 0.000 0.273 362 E C -2.984 173.646 176.600 0.051 0.000 0.918 362 E CA -2.513 53.966 56.400 0.131 0.000 0.773 362 E CB 2.914 32.647 29.700 0.055 0.000 1.275 362 E HN 0.048 nan 8.360 nan 0.000 0.451 363 P HA 0.220 nan 4.420 nan 0.000 0.272 363 P C -2.459 174.461 177.300 -0.633 0.000 1.230 363 P CA -1.240 61.458 63.100 -0.670 0.000 0.788 363 P CB -0.635 30.713 31.700 -0.587 0.000 0.949 364 P HA 0.034 nan 4.420 nan 0.000 0.266 364 P C -1.428 175.678 177.300 -0.323 0.000 1.193 364 P CA -0.720 62.085 63.100 -0.491 0.000 0.770 364 P CB -0.714 30.697 31.700 -0.482 0.000 0.836 365 P HA -0.082 nan 4.420 nan 0.000 0.225 365 P C 0.273 177.501 177.300 -0.120 0.000 1.148 365 P CA 1.443 64.464 63.100 -0.131 0.000 0.779 365 P CB 0.430 32.080 31.700 -0.084 0.000 0.780 366 T N -2.672 111.801 114.554 -0.136 0.000 2.733 366 T HA 0.484 4.994 4.350 0.267 0.000 0.312 366 T C -1.354 173.279 174.700 -0.112 0.000 1.590 366 T CA 0.192 62.230 62.100 -0.104 0.000 1.005 366 T CB 0.524 69.353 68.868 -0.065 0.000 1.528 366 T HN 0.008 nan 8.240 nan 0.000 0.496 367 A N 2.593 125.366 122.820 -0.078 0.000 2.511 367 A HA -0.077 4.403 4.320 0.267 0.000 0.297 367 A C -1.174 176.364 177.584 -0.077 0.000 1.476 367 A CA 0.960 52.964 52.037 -0.055 0.000 0.757 367 A CB -1.501 17.482 19.000 -0.028 0.000 1.072 367 A HN 0.664 nan 8.150 nan 0.000 0.413 368 P HA -0.163 nan 4.420 nan 0.000 0.221 368 P C 1.525 178.883 177.300 0.096 0.000 1.150 368 P CA 1.483 64.452 63.100 -0.218 0.000 0.800 368 P CB -0.444 31.031 31.700 -0.376 0.000 0.787 369 S N 0.379 116.133 115.700 0.090 0.000 2.500 369 S HA -0.116 4.514 4.470 0.267 0.000 0.239 369 S C 1.993 176.635 174.600 0.071 0.000 0.989 369 S CA 1.282 59.548 58.200 0.109 0.000 0.951 369 S CB -1.558 61.675 63.200 0.056 0.000 0.759 369 S HN 0.344 nan 8.310 nan 0.000 0.523 370 S N 0.720 116.455 115.700 0.059 0.000 2.515 370 S HA 0.311 4.941 4.470 0.267 0.000 0.231 370 S C 1.871 176.478 174.600 0.012 0.000 0.987 370 S CA 0.831 59.057 58.200 0.045 0.000 0.936 370 S CB -1.020 62.216 63.200 0.060 0.000 0.766 370 S HN 1.268 nan 8.310 nan 0.000 0.528 371 G N 1.250 110.111 108.800 0.102 0.000 5.229 371 G HA2 -0.386 3.734 3.960 0.267 0.000 0.250 371 G HA3 -0.386 3.734 3.960 0.267 0.000 0.250 371 G C 0.802 175.801 174.900 0.164 0.000 1.380 371 G CA 0.287 45.428 45.100 0.067 0.000 0.933 371 G HN 0.603 nan 8.290 nan 0.000 0.731 372 W N 1.781 123.167 121.300 0.144 0.000 2.402 372 W HA 0.329 5.084 4.660 0.158 0.000 0.286 372 W C 2.182 178.653 176.519 -0.080 0.000 1.221 372 W CA 1.191 58.570 57.345 0.057 0.000 1.257 372 W CB -0.419 29.088 29.460 0.079 0.000 1.120 372 W HN 1.334 nan 8.180 nan 0.000 0.551 373 G N 0.663 109.555 108.800 0.153 0.000 2.578 373 G HA2 -0.304 3.816 3.960 0.267 0.000 0.275 373 G HA3 -0.304 3.816 3.960 0.267 0.000 0.275 373 G C -2.378 172.565 174.900 0.072 0.000 1.271 373 G CA -0.555 44.559 45.100 0.024 0.000 0.941 373 G HN -0.025 nan 8.290 nan 0.000 0.564 374 P HA 0.448 nan 4.420 nan 0.000 0.268 374 P C 0.805 178.130 177.300 0.040 0.000 1.205 374 P CA 0.742 63.857 63.100 0.025 0.000 0.771 374 P CB 0.768 32.470 31.700 0.003 0.000 0.858 375 A N 3.162 125.994 122.820 0.021 0.000 2.067 375 A HA -0.028 4.452 4.320 0.267 0.000 0.219 375 A C 2.084 179.666 177.584 -0.004 0.000 1.158 375 A CA 1.792 53.822 52.037 -0.011 0.000 0.661 375 A CB -1.398 17.579 19.000 -0.039 0.000 0.801 375 A HN 0.647 nan 8.150 nan 0.000 0.452 376 G N -0.796 108.010 108.800 0.011 0.000 2.920 376 G HA2 0.194 4.314 3.960 0.267 0.000 0.208 376 G HA3 0.194 4.314 3.960 0.267 0.000 0.208 376 G C 0.522 175.453 174.900 0.051 0.000 1.159 376 G CA 0.400 45.510 45.100 0.018 0.000 0.784 376 G HN 0.367 nan 8.290 nan 0.000 0.535 377 S N 0.878 116.629 115.700 0.084 0.000 2.498 377 S HA 0.518 5.148 4.470 0.267 0.000 0.281 377 S C 0.725 175.485 174.600 0.267 0.000 1.265 377 S CA -0.255 58.038 58.200 0.156 0.000 1.071 377 S CB 0.569 63.851 63.200 0.138 0.000 0.894 377 S HN 0.703 nan 8.310 nan 0.000 0.491 378 R N 4.406 125.036 120.500 0.218 0.000 2.265 378 R HA 0.624 5.124 4.340 0.267 0.000 0.319 378 R C -2.846 173.506 176.300 0.087 0.000 1.006 378 R CA -2.097 54.087 56.100 0.141 0.000 0.880 378 R CB -0.817 29.514 30.300 0.051 0.000 1.077 378 R HN 0.502 nan 8.270 nan 0.000 0.454 379 P HA 0.080 nan 4.420 nan 0.000 0.272 379 P C -0.113 177.053 177.300 -0.224 0.000 1.230 379 P CA -0.178 62.551 63.100 -0.619 0.000 0.788 379 P CB 1.010 32.250 31.700 -0.767 0.000 0.949 380 E N 0.625 120.731 120.200 -0.157 0.000 2.112 380 E HA 0.025 4.535 4.350 0.267 0.000 0.190 380 E C 0.327 176.893 176.600 -0.057 0.000 0.979 380 E CA 0.287 56.654 56.400 -0.055 0.000 0.814 380 E CB -0.021 29.676 29.700 -0.005 0.000 0.762 380 E HN 0.495 nan 8.360 nan 0.000 0.460 381 S N -1.146 114.533 115.700 -0.034 0.000 2.636 381 S HA 0.532 5.162 4.470 0.267 0.000 0.266 381 S C -0.996 173.650 174.600 0.077 0.000 1.147 381 S CA -0.539 57.666 58.200 0.008 0.000 0.815 381 S CB 1.831 65.018 63.200 -0.021 0.000 1.119 381 S HN 0.134 nan 8.310 nan 0.000 0.470 382 S N -0.449 115.298 115.700 0.079 0.000 2.537 382 S HA 0.766 5.396 4.470 0.267 0.000 0.271 382 S C -1.522 173.143 174.600 0.109 0.000 1.148 382 S CA -0.065 58.164 58.200 0.048 0.000 0.868 382 S CB 1.255 64.466 63.200 0.017 0.000 1.115 382 S HN 2.063 nan 8.310 nan 0.000 0.461 383 V N 0.861 120.851 119.914 0.126 0.000 2.925 383 V HA 0.701 4.981 4.120 0.267 0.000 0.311 383 V C -0.899 175.288 176.094 0.155 0.000 1.104 383 V CA -0.922 61.497 62.300 0.198 0.000 0.954 383 V CB 1.886 33.909 31.823 0.332 0.000 1.022 383 V HN 0.844 nan 8.190 nan 0.000 0.427 384 D N 2.274 122.763 120.400 0.148 0.000 2.312 384 D HA 0.324 5.124 4.640 0.267 0.000 0.252 384 D C 0.679 177.042 176.300 0.106 0.000 1.150 384 D CA -0.012 54.054 54.000 0.110 0.000 0.870 384 D CB 1.545 42.398 40.800 0.088 0.000 1.153 384 D HN 0.660 nan 8.370 nan 0.000 0.457 385 L N 3.178 124.456 121.223 0.091 0.000 2.591 385 L HA 0.150 4.651 4.340 0.267 0.000 0.228 385 L C 1.215 178.114 176.870 0.047 0.000 1.133 385 L CA -0.038 54.848 54.840 0.078 0.000 0.880 385 L CB -0.036 42.070 42.059 0.078 0.000 1.033 385 L HN 0.154 nan 8.230 nan 0.000 0.450 386 R N 0.795 121.320 120.500 0.041 0.000 2.458 386 R HA 0.143 4.643 4.340 0.267 0.000 0.303 386 R C 1.178 177.487 176.300 0.015 0.000 1.013 386 R CA 0.774 56.889 56.100 0.025 0.000 1.026 386 R CB 0.044 30.357 30.300 0.022 0.000 0.948 386 R HN 0.311 nan 8.270 nan 0.000 0.417 387 G N 1.652 110.457 108.800 0.007 0.000 2.162 387 G HA2 -0.345 3.775 3.960 0.267 0.000 0.260 387 G HA3 -0.345 3.775 3.960 0.267 0.000 0.260 387 G C 0.315 175.207 174.900 -0.014 0.000 0.976 387 G CA 0.159 45.257 45.100 -0.003 0.000 0.655 387 G HN 0.856 nan 8.290 nan 0.000 0.533 388 A N -0.377 122.437 122.820 -0.010 0.000 2.406 388 A HA 0.844 5.325 4.320 0.267 0.000 0.243 388 A C 0.723 178.274 177.584 -0.054 0.000 1.082 388 A CA 1.044 53.062 52.037 -0.032 0.000 0.786 388 A CB 0.748 19.741 19.000 -0.011 0.000 1.029 388 A HN 2.127 nan 8.150 nan 0.000 0.495 389 A N 0.724 123.482 122.820 -0.103 0.000 2.365 389 A HA 0.697 5.178 4.320 0.267 0.000 0.318 389 A C -1.015 176.464 177.584 -0.175 0.000 1.091 389 A CA -0.421 51.552 52.037 -0.107 0.000 0.763 389 A CB 0.975 19.917 19.000 -0.096 0.000 1.248 389 A HN 0.889 nan 8.150 nan 0.000 0.442 390 L N 1.122 122.269 121.223 -0.127 0.000 2.346 390 L HA 0.914 5.414 4.340 0.267 0.000 0.274 390 L C 0.133 176.947 176.870 -0.092 0.000 1.007 390 L CA 0.269 55.005 54.840 -0.173 0.000 0.818 390 L CB 1.862 43.824 42.059 -0.162 0.000 1.284 390 L HN 1.174 nan 8.230 nan 0.000 0.424 391 A N 1.533 124.306 122.820 -0.078 0.000 2.612 391 A HA 0.497 4.977 4.320 0.267 0.000 0.293 391 A C -1.604 176.053 177.584 0.122 0.000 1.075 391 A CA -0.622 51.466 52.037 0.085 0.000 0.680 391 A CB 0.719 19.808 19.000 0.149 0.000 1.279 391 A HN 0.786 nan 8.150 nan 0.000 0.411 392 H N -0.164 118.986 119.070 0.133 0.000 2.707 392 H HA 0.409 5.126 4.556 0.268 0.000 0.359 392 H C 1.337 176.730 175.328 0.108 0.000 1.113 392 H CA 1.470 57.591 56.048 0.122 0.000 1.422 392 H CB 1.239 31.067 29.762 0.110 0.000 1.443 392 H HN 0.723 nan 8.280 nan 0.000 0.591 393 G N 3.504 112.247 108.800 -0.096 0.000 3.371 393 G HA2 -0.058 4.062 3.960 0.267 0.000 0.248 393 G HA3 -0.058 4.062 3.960 0.267 0.000 0.248 393 G C 1.291 176.235 174.900 0.074 0.000 1.161 393 G CA -0.046 45.066 45.100 0.020 0.000 0.796 393 G HN 0.800 nan 8.290 nan 0.000 0.539 394 R N -0.619 120.018 120.500 0.228 0.000 2.152 394 R HA -0.076 4.424 4.340 0.267 0.000 0.232 394 R C 1.461 177.676 176.300 -0.142 0.000 1.117 394 R CA 1.190 57.326 56.100 0.061 0.000 0.981 394 R CB -0.603 29.688 30.300 -0.016 0.000 0.870 394 R HN 0.334 nan 8.270 nan 0.000 0.451 395 H N 0.201 119.315 119.070 0.072 0.000 2.546 395 H HA 0.101 4.817 4.556 0.266 0.000 0.277 395 H C 1.552 176.874 175.328 -0.011 0.000 1.004 395 H CA 0.949 57.008 56.048 0.019 0.000 1.231 395 H CB 0.345 30.108 29.762 0.002 0.000 1.382 395 H HN 0.291 nan 8.280 nan 0.000 0.580 396 L N -0.999 120.255 121.223 0.052 0.000 2.781 396 L HA 0.178 4.678 4.340 0.267 0.000 0.245 396 L C 0.405 177.301 176.870 0.044 0.000 1.118 396 L CA -0.003 54.837 54.840 -0.001 0.000 0.918 396 L CB 0.913 42.901 42.059 -0.118 0.000 1.246 396 L HN -0.084 nan 8.230 nan 0.000 0.526 397 S N -1.318 114.430 115.700 0.080 0.000 2.537 397 S HA 0.256 4.886 4.470 0.267 0.000 0.270 397 S C 0.623 175.275 174.600 0.087 0.000 1.142 397 S CA -0.094 58.191 58.200 0.140 0.000 0.870 397 S CB 1.669 65.032 63.200 0.272 0.000 1.112 397 S HN 0.134 nan 8.310 nan 0.000 0.466 398 S N 2.749 118.492 115.700 0.071 0.000 2.558 398 S HA 0.226 4.856 4.470 0.267 0.000 0.217 398 S C 0.651 175.253 174.600 0.004 0.000 0.975 398 S CA -0.271 57.947 58.200 0.030 0.000 0.912 398 S CB -0.260 62.951 63.200 0.018 0.000 0.776 398 S HN 0.695 nan 8.310 nan 0.000 0.526 399 R N 1.475 121.966 120.500 -0.016 0.000 2.623 399 R HA 0.202 4.702 4.340 0.267 0.000 0.271 399 R C 1.569 177.842 176.300 -0.045 0.000 1.043 399 R CA -0.140 55.902 56.100 -0.096 0.000 1.083 399 R CB 0.382 30.535 30.300 -0.246 0.000 0.974 399 R HN 0.320 nan 8.270 nan 0.000 0.436 400 R N 1.667 122.133 120.500 -0.056 0.000 2.070 400 R HA -0.093 4.407 4.340 0.267 0.000 0.233 400 R C -0.129 176.195 176.300 0.040 0.000 1.137 400 R CA 1.337 57.437 56.100 -0.000 0.000 0.945 400 R CB 0.166 30.457 30.300 -0.014 0.000 0.845 400 R HN 0.528 nan 8.270 nan 0.000 0.430 401 N N 0.760 119.454 118.700 -0.010 0.000 2.621 401 N HA 0.165 5.066 4.740 0.267 0.000 0.237 401 N C -1.526 173.950 175.510 -0.057 0.000 0.997 401 N CA -0.125 52.928 53.050 0.006 0.000 0.918 401 N CB 1.972 40.470 38.487 0.019 0.000 1.122 401 N HN 0.005 nan 8.380 nan 0.000 0.510 402 V N 3.278 123.093 119.914 -0.165 0.000 2.841 402 V HA 0.596 4.877 4.120 0.267 0.000 0.310 402 V C -1.453 174.491 176.094 -0.251 0.000 1.090 402 V CA -0.721 61.511 62.300 -0.113 0.000 0.930 402 V CB 2.122 33.949 31.823 0.006 0.000 1.014 402 V HN 0.377 nan 8.190 nan 0.000 0.425 403 L N 5.409 126.579 121.223 -0.088 0.000 2.362 403 L HA 0.639 5.139 4.340 0.267 0.000 0.271 403 L C -1.067 175.790 176.870 -0.022 0.000 1.002 403 L CA -0.897 53.878 54.840 -0.108 0.000 0.818 403 L CB 1.885 43.872 42.059 -0.120 0.000 1.298 403 L HN 0.813 nan 8.230 nan 0.000 0.420 404 H N 3.004 121.976 119.070 -0.163 0.000 2.481 404 H HA 0.620 5.337 4.556 0.268 0.000 0.333 404 H C -1.198 173.961 175.328 -0.282 0.000 1.066 404 H CA -0.478 55.455 56.048 -0.192 0.000 1.209 404 H CB 1.090 30.789 29.762 -0.105 0.000 1.445 404 H HN 0.430 nan 8.280 nan 0.000 0.488 405 I N 6.357 126.506 120.570 -0.703 0.000 2.433 405 I HA 0.410 4.740 4.170 0.267 0.000 0.292 405 I C -0.256 175.322 176.117 -0.897 0.000 1.001 405 I CA -0.998 59.802 61.300 -0.832 0.000 1.119 405 I CB 1.658 39.051 38.000 -1.011 0.000 1.289 405 I HN 0.590 nan 8.210 nan 0.000 0.438 406 R N 3.155 123.285 120.500 -0.617 0.000 2.599 406 R HA 0.739 5.239 4.340 0.267 0.000 0.295 406 R C -0.797 175.397 176.300 -0.178 0.000 0.963 406 R CA -0.604 55.282 56.100 -0.357 0.000 0.883 406 R CB 1.828 31.959 30.300 -0.281 0.000 1.171 406 R HN 0.655 nan 8.270 nan 0.000 0.450 407 T N -0.598 113.914 114.554 -0.070 0.000 2.942 407 T HA 0.328 4.838 4.350 0.267 0.000 0.289 407 T C 1.451 176.116 174.700 -0.059 0.000 1.044 407 T CA -1.116 60.974 62.100 -0.016 0.000 1.023 407 T CB 1.064 69.996 68.868 0.107 0.000 1.123 407 T HN 0.428 nan 8.240 nan 0.000 0.512 408 I N 1.336 121.876 120.570 -0.049 0.000 2.264 408 I HA -0.034 4.296 4.170 0.267 0.000 0.248 408 I C -0.241 175.808 176.117 -0.114 0.000 1.111 408 I CA 1.011 62.272 61.300 -0.064 0.000 1.382 408 I CB -2.189 35.790 38.000 -0.034 0.000 1.060 408 I HN 0.664 nan 8.210 nan 0.000 0.418 409 P HA 0.086 nan 4.420 nan 0.000 0.247 409 P C 0.931 177.988 177.300 -0.406 0.000 1.225 409 P CA 1.026 63.941 63.100 -0.308 0.000 0.768 409 P CB 0.041 31.491 31.700 -0.418 0.000 1.020 410 G N 0.036 108.671 108.800 -0.274 0.000 2.141 410 G HA2 -0.178 3.943 3.960 0.267 0.000 0.242 410 G HA3 -0.178 3.943 3.960 0.267 0.000 0.242 410 G C -0.059 174.799 174.900 -0.069 0.000 0.982 410 G CA -0.400 44.609 45.100 -0.152 0.000 0.662 410 G HN 0.472 nan 8.290 nan 0.000 0.527 411 H N 1.082 120.186 119.070 0.055 0.000 2.580 411 H HA 0.591 5.306 4.556 0.265 0.000 0.322 411 H C 0.352 175.746 175.328 0.110 0.000 1.082 411 H CA 0.055 56.160 56.048 0.095 0.000 1.383 411 H CB 0.884 30.729 29.762 0.138 0.000 1.450 411 H HN 0.579 nan 8.280 nan 0.000 0.505 412 E N 2.651 122.993 120.200 0.236 0.000 2.293 412 E HA 0.476 4.986 4.350 0.267 0.000 0.270 412 E C -0.891 175.811 176.600 0.170 0.000 0.879 412 E CA -0.782 55.675 56.400 0.095 0.000 0.756 412 E CB 2.424 32.203 29.700 0.132 0.000 1.208 412 E HN 0.465 nan 8.360 nan 0.000 0.428 413 F N -0.567 119.397 119.950 0.023 0.000 2.662 413 F HA 0.602 5.289 4.527 0.266 0.000 0.312 413 F C -1.604 174.192 175.800 -0.007 0.000 1.113 413 F CA -1.340 56.617 58.000 -0.071 0.000 0.951 413 F CB 0.966 39.859 39.000 -0.178 0.000 1.344 413 F HN 0.190 nan 8.300 nan 0.000 0.462 414 L N 2.672 123.918 121.223 0.038 0.000 2.325 414 L HA 0.673 5.173 4.340 0.267 0.000 0.278 414 L C -0.845 176.131 176.870 0.176 0.000 1.023 414 L CA -0.924 53.936 54.840 0.033 0.000 0.811 414 L CB 1.931 43.933 42.059 -0.095 0.000 1.249 414 L HN 0.591 nan 8.230 nan 0.000 0.431 415 L N 2.993 124.347 121.223 0.218 0.000 2.362 415 L HA 0.616 5.116 4.340 0.267 0.000 0.271 415 L C -0.526 176.459 176.870 0.192 0.000 1.002 415 L CA -0.495 54.469 54.840 0.207 0.000 0.818 415 L CB 1.995 44.096 42.059 0.072 0.000 1.298 415 L HN 0.558 nan 8.230 nan 0.000 0.420 416 Q N 2.004 121.893 119.800 0.150 0.000 2.391 416 Q HA 0.552 5.052 4.340 0.267 0.000 0.279 416 Q C -1.981 173.976 176.000 -0.072 0.000 1.028 416 Q CA -0.267 55.538 55.803 0.002 0.000 0.836 416 Q CB 2.855 31.483 28.738 -0.184 0.000 1.414 416 Q HN 0.627 nan 8.270 nan 0.000 0.397 417 S N 1.688 117.337 115.700 -0.084 0.000 2.541 417 S HA 0.346 4.976 4.470 0.267 0.000 0.271 417 S C -0.436 174.063 174.600 -0.169 0.000 1.133 417 S CA -0.426 57.718 58.200 -0.094 0.000 0.876 417 S CB 1.250 64.463 63.200 0.022 0.000 1.105 417 S HN 0.608 nan 8.310 nan 0.000 0.470 418 D N 1.294 121.494 120.400 -0.333 0.000 2.310 418 D HA 0.020 4.820 4.640 0.267 0.000 0.212 418 D C -0.010 176.059 176.300 -0.385 0.000 0.965 418 D CA 1.088 54.841 54.000 -0.412 0.000 0.879 418 D CB -0.087 40.397 40.800 -0.526 0.000 0.921 418 D HN 0.529 nan 8.370 nan 0.000 0.510 419 H N 0.708 119.791 119.070 0.021 0.000 2.641 419 H HA 0.146 4.862 4.556 0.266 0.000 0.295 419 H C 1.088 176.449 175.328 0.056 0.000 1.070 419 H CA -0.210 55.862 56.048 0.040 0.000 1.257 419 H CB 1.180 30.974 29.762 0.053 0.000 1.393 419 H HN 0.146 nan 8.280 nan 0.000 0.464 420 E N 2.494 122.778 120.200 0.140 0.000 2.085 420 E HA -0.160 4.350 4.350 0.267 0.000 0.194 420 E C 0.906 177.581 176.600 0.125 0.000 0.994 420 E CA 1.608 58.074 56.400 0.110 0.000 0.801 420 E CB 0.416 30.166 29.700 0.082 0.000 0.743 420 E HN 0.506 nan 8.360 nan 0.000 0.453 421 T N 1.105 115.730 114.554 0.119 0.000 2.788 421 T HA -0.135 4.375 4.350 0.267 0.000 0.268 421 T C 1.523 176.298 174.700 0.124 0.000 1.044 421 T CA 1.117 63.275 62.100 0.097 0.000 1.139 421 T CB -0.099 68.808 68.868 0.066 0.000 0.867 421 T HN 0.166 nan 8.240 nan 0.000 0.454 422 E N 0.769 121.075 120.200 0.176 0.000 2.047 422 E HA -0.015 4.495 4.350 0.267 0.000 0.191 422 E C 2.231 179.038 176.600 0.344 0.000 0.987 422 E CA 0.662 57.207 56.400 0.242 0.000 0.799 422 E CB -0.565 29.311 29.700 0.294 0.000 0.752 422 E HN 0.303 nan 8.360 nan 0.000 0.449 423 L N 1.451 122.841 121.223 0.279 0.000 2.046 423 L HA -0.145 4.356 4.340 0.267 0.000 0.208 423 L C 2.573 179.616 176.870 0.288 0.000 1.077 423 L CA 1.588 56.594 54.840 0.276 0.000 0.747 423 L CB -0.333 41.817 42.059 0.152 0.000 0.896 423 L HN -0.004 nan 8.230 nan 0.000 0.432 424 R N -0.652 119.972 120.500 0.206 0.000 2.096 424 R HA -0.231 4.269 4.340 0.267 0.000 0.240 424 R C 2.170 178.562 176.300 0.154 0.000 1.139 424 R CA 1.697 57.893 56.100 0.161 0.000 0.952 424 R CB -0.471 29.884 30.300 0.092 0.000 0.854 424 R HN 0.485 nan 8.270 nan 0.000 0.436 425 A N -0.197 122.692 122.820 0.116 0.000 1.940 425 A HA -0.194 4.286 4.320 0.267 0.000 0.219 425 A C 1.903 179.497 177.584 0.016 0.000 1.176 425 A CA 1.408 53.455 52.037 0.016 0.000 0.631 425 A CB -0.972 17.984 19.000 -0.075 0.000 0.814 425 A HN 0.625 nan 8.150 nan 0.000 0.446 426 W N -1.398 119.940 121.300 0.063 0.000 2.381 426 W HA -0.128 4.690 4.660 0.262 0.000 0.301 426 W C 2.491 179.070 176.519 0.100 0.000 1.205 426 W CA 1.345 58.724 57.345 0.056 0.000 1.285 426 W CB -0.300 29.190 29.460 0.050 0.000 1.133 426 W HN 0.551 nan 8.180 nan 0.000 0.521 427 H N 0.843 120.068 119.070 0.258 0.000 2.319 427 H HA -0.096 4.620 4.556 0.266 0.000 0.299 427 H C 2.138 177.527 175.328 0.101 0.000 1.092 427 H CA 1.904 58.047 56.048 0.158 0.000 1.302 427 H CB -0.107 29.730 29.762 0.124 0.000 1.373 427 H HN 0.087 nan 8.280 nan 0.000 0.497 428 R N -0.107 120.540 120.500 0.246 0.000 2.075 428 R HA -0.033 4.467 4.340 0.267 0.000 0.232 428 R C 2.563 178.912 176.300 0.082 0.000 1.126 428 R CA 0.973 57.142 56.100 0.116 0.000 0.963 428 R CB -0.310 30.006 30.300 0.027 0.000 0.858 428 R HN 0.317 nan 8.270 nan 0.000 0.435 429 A N 1.313 124.158 122.820 0.041 0.000 1.902 429 A HA -0.115 4.365 4.320 0.267 0.000 0.217 429 A C 2.212 179.819 177.584 0.039 0.000 1.181 429 A CA 1.067 53.093 52.037 -0.019 0.000 0.623 429 A CB -0.491 18.415 19.000 -0.156 0.000 0.818 429 A HN 0.159 nan 8.150 nan 0.000 0.443 430 L N -0.961 120.331 121.223 0.116 0.000 2.046 430 L HA -0.173 4.327 4.340 0.267 0.000 0.208 430 L C 2.816 179.737 176.870 0.085 0.000 1.077 430 L CA 1.728 56.640 54.840 0.120 0.000 0.747 430 L CB -0.398 41.747 42.059 0.143 0.000 0.896 430 L HN 0.470 nan 8.230 nan 0.000 0.432 431 R N -0.472 120.094 120.500 0.110 0.000 2.081 431 R HA -0.161 4.339 4.340 0.267 0.000 0.235 431 R C 2.152 178.488 176.300 0.059 0.000 1.131 431 R CA 2.007 58.165 56.100 0.096 0.000 0.960 431 R CB -0.335 30.055 30.300 0.150 0.000 0.856 431 R HN 0.249 nan 8.270 nan 0.000 0.436 432 T N 0.687 115.270 114.554 0.048 0.000 2.708 432 T HA -0.106 4.404 4.350 0.267 0.000 0.266 432 T C 1.855 176.566 174.700 0.018 0.000 1.037 432 T CA 1.518 63.632 62.100 0.023 0.000 1.146 432 T CB -0.170 68.701 68.868 0.006 0.000 0.865 432 T HN 0.048 nan 8.240 nan 0.000 0.435 433 V N 1.298 121.224 119.914 0.020 0.000 2.295 433 V HA -0.152 4.128 4.120 0.267 0.000 0.246 433 V C 2.379 178.487 176.094 0.024 0.000 1.049 433 V CA 1.555 63.866 62.300 0.019 0.000 1.024 433 V CB -0.582 31.256 31.823 0.025 0.000 0.648 433 V HN 0.481 nan 8.190 nan 0.000 0.447 434 I N -0.282 120.307 120.570 0.031 0.000 2.163 434 I HA -0.271 4.060 4.170 0.267 0.000 0.243 434 I C 2.549 178.678 176.117 0.020 0.000 1.085 434 I CA 1.757 63.072 61.300 0.026 0.000 1.347 434 I CB -0.460 37.554 38.000 0.024 0.000 1.044 434 I HN 0.379 nan 8.210 nan 0.000 0.408 435 E N 0.591 120.804 120.200 0.021 0.000 2.085 435 E HA -0.224 4.286 4.350 0.267 0.000 0.194 435 E C 2.267 178.874 176.600 0.011 0.000 0.994 435 E CA 1.010 57.420 56.400 0.016 0.000 0.801 435 E CB -0.101 29.610 29.700 0.018 0.000 0.743 435 E HN 0.414 nan 8.360 nan 0.000 0.453 436 R N 0.217 120.723 120.500 0.010 0.000 2.237 436 R HA -0.059 4.441 4.340 0.267 0.000 0.219 436 R C 2.082 178.386 176.300 0.006 0.000 1.080 436 R CA 0.582 56.686 56.100 0.006 0.000 0.995 436 R CB -0.069 30.233 30.300 0.003 0.000 0.875 436 R HN 0.236 nan 8.270 nan 0.000 0.462 437 L N 0.271 121.499 121.223 0.009 0.000 2.446 437 L HA 0.046 4.546 4.340 0.267 0.000 0.219 437 L C 0.939 177.813 176.870 0.007 0.000 1.116 437 L CA -0.019 54.827 54.840 0.009 0.000 0.844 437 L CB 0.103 42.170 42.059 0.014 0.000 0.970 437 L HN -0.107 nan 8.230 nan 0.000 0.457 438 V N 0.000 119.918 119.914 0.007 0.000 2.409 438 V HA 0.000 4.280 4.120 0.267 0.000 0.244 438 V CA 0.000 62.303 62.300 0.005 0.000 1.235 438 V CB 0.000 31.826 31.823 0.006 0.000 1.184 438 V HN 0.000 nan 8.190 nan 0.000 0.556