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 3pmi_1_B DATA FIRST_RESID 409 DATA SEQUENCE SFEVGXLVWH KHKKYPFWPA VVKSVRQRDK KASVLYIEGH XNPKXKGFTV DATA SEQUENCE SLKSLKHFDC KEKQTLLNQA REDFNQDIGW CVSLITDYRV RLGCGSFAGS DATA SEQUENCE FLEYYAADIS YPVRKSIQQD VL 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 409 S HA 0.000 nan 4.470 nan 0.000 0.327 409 S C 0.000 174.501 174.600 -0.165 0.000 1.055 409 S CA 0.000 58.090 58.200 -0.183 0.000 1.107 409 S CB 0.000 63.063 63.200 -0.229 0.000 0.593 410 F N 2.914 122.945 119.950 0.134 0.000 2.361 410 F HA 0.541 5.069 4.527 0.000 0.000 0.364 410 F C 0.716 176.554 175.800 0.064 0.000 1.117 410 F CA -0.294 57.757 58.000 0.084 0.000 1.071 410 F CB 0.799 39.800 39.000 0.001 0.000 1.188 410 F HN -0.012 nan 8.300 nan 0.000 0.464 411 E N 1.660 122.013 120.200 0.256 0.000 2.249 411 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 411 E C -0.807 175.874 176.600 0.134 0.000 0.950 411 E CA -1.085 55.409 56.400 0.156 0.000 0.827 411 E CB 2.926 32.696 29.700 0.117 0.000 1.220 411 E HN 0.200 nan 8.360 nan 0.000 0.411 412 V N 1.470 121.437 119.914 0.089 0.000 2.872 412 V HA 0.293 4.413 4.120 -0.000 0.000 0.307 412 V C 0.677 176.816 176.094 0.076 0.000 1.072 412 V CA 1.582 63.921 62.300 0.066 0.000 1.148 412 V CB 0.427 32.277 31.823 0.045 0.000 0.954 412 V HN 0.957 nan 8.190 nan 0.000 0.490 416 V N -2.567 117.317 119.914 -0.051 0.000 3.182 416 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 416 V C -1.879 174.205 176.094 -0.016 0.000 1.240 416 V CA -0.820 61.519 62.300 0.066 0.000 1.063 416 V CB 2.286 34.101 31.823 -0.015 0.000 1.076 416 V HN 0.721 nan 8.190 nan 0.000 0.446 417 W N -0.062 121.379 121.300 0.235 0.000 2.551 417 W HA 0.833 5.493 4.660 -0.000 0.000 0.330 417 W C -0.385 176.448 176.519 0.525 0.000 1.063 417 W CA 0.077 57.638 57.345 0.359 0.000 1.222 417 W CB 1.288 30.872 29.460 0.206 0.000 1.349 417 W HN 0.985 nan 8.180 nan 0.000 0.536 418 H N 0.616 120.130 119.070 0.740 0.000 2.856 418 H HA 0.570 5.126 4.556 -0.000 0.000 0.355 418 H C -0.733 174.837 175.328 0.403 0.000 1.079 418 H CA -0.717 55.674 56.048 0.572 0.000 1.240 418 H CB 0.996 30.962 29.762 0.340 0.000 1.701 418 H HN 0.382 nan 8.280 nan 0.000 0.527 419 K N 2.844 122.821 120.400 -0.705 0.000 2.281 419 K HA 0.299 4.619 4.320 -0.000 0.000 0.272 419 K C -0.836 175.420 176.600 -0.574 0.000 1.048 419 K CA -0.681 55.144 56.287 -0.771 0.000 0.898 419 K CB 0.008 31.696 32.500 -1.353 0.000 1.128 419 K HN 0.874 nan 8.250 nan 0.000 0.460 420 H N 1.373 120.300 119.070 -0.237 0.000 2.652 420 H HA 0.483 5.039 4.556 -0.000 0.000 0.349 420 H C 0.988 176.316 175.328 -0.000 0.000 1.099 420 H CA 0.914 56.930 56.048 -0.053 0.000 1.417 420 H CB 1.031 30.742 29.762 -0.084 0.000 1.457 420 H HN 0.901 nan 8.280 nan 0.000 0.568 421 K N 2.703 123.094 120.400 -0.015 0.000 2.550 421 K HA -0.060 4.260 4.320 -0.000 0.000 0.280 421 K C 0.926 177.671 176.600 0.242 0.000 0.987 421 K CA 0.532 56.866 56.287 0.079 0.000 1.048 421 K CB -0.354 32.169 32.500 0.038 0.000 0.879 421 K HN 0.945 nan 8.250 nan 0.000 0.491 422 K N -1.763 118.697 120.400 0.100 0.000 3.529 422 K HA -0.161 4.159 4.320 -0.000 0.000 0.313 422 K C -0.925 175.593 176.600 -0.138 0.000 1.316 422 K CA 2.025 58.311 56.287 -0.001 0.000 0.988 422 K CB -2.357 30.134 32.500 -0.016 0.000 1.252 422 K HN 0.796 nan 8.250 nan 0.000 0.438 423 Y N 0.055 120.354 120.300 -0.002 0.000 2.509 423 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 423 Y C -1.931 173.952 175.900 -0.028 0.000 1.038 423 Y CA -2.294 55.796 58.100 -0.018 0.000 1.089 423 Y CB 1.552 39.937 38.460 -0.126 0.000 1.241 423 Y HN -0.173 nan 8.280 nan 0.000 0.468 424 P HA 0.160 nan 4.420 nan 0.000 0.276 424 P C -0.897 176.551 177.300 0.247 0.000 1.252 424 P CA -0.398 62.832 63.100 0.217 0.000 0.802 424 P CB 0.698 32.617 31.700 0.365 0.000 1.035 425 F N 0.409 120.533 119.950 0.290 0.000 2.623 425 F HA -0.005 4.522 4.527 0.000 0.000 0.383 425 F C 1.035 177.241 175.800 0.676 0.000 1.077 425 F CA 0.843 59.100 58.000 0.428 0.000 1.268 425 F CB 0.037 39.229 39.000 0.320 0.000 1.053 425 F HN 0.231 nan 8.300 nan 0.000 0.571 426 W N 6.060 127.695 121.300 0.558 0.000 2.736 426 W HA 0.316 4.976 4.660 0.000 0.000 0.335 426 W C -2.573 174.086 176.519 0.233 0.000 1.059 426 W CA -2.509 55.034 57.345 0.330 0.000 1.226 426 W CB 2.226 31.660 29.460 -0.044 0.000 1.416 426 W HN 0.261 nan 8.180 nan 0.000 0.505 427 P HA 0.151 nan 4.420 nan 0.000 0.266 427 P C -0.759 176.498 177.300 -0.071 0.000 1.195 427 P CA 0.686 63.459 63.100 -0.545 0.000 0.768 427 P CB 0.938 32.167 31.700 -0.785 0.000 0.838 428 A N 2.534 125.264 122.820 -0.150 0.000 2.583 428 A HA 0.727 5.047 4.320 -0.000 0.000 0.289 428 A C -1.400 176.060 177.584 -0.206 0.000 1.151 428 A CA -0.658 51.327 52.037 -0.086 0.000 0.695 428 A CB 1.496 20.472 19.000 -0.040 0.000 1.290 428 A HN 0.405 nan 8.150 nan 0.000 0.419 429 V N 0.334 120.149 119.914 -0.166 0.000 2.769 429 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 429 V C -0.845 175.192 176.094 -0.095 0.000 1.061 429 V CA -0.570 61.645 62.300 -0.141 0.000 0.931 429 V CB 2.049 33.805 31.823 -0.112 0.000 1.010 429 V HN 0.851 nan 8.190 nan 0.000 0.433 430 V N 7.454 127.333 119.914 -0.059 0.000 2.387 430 V HA 0.296 4.416 4.120 -0.000 0.000 0.260 430 V C 1.105 177.184 176.094 -0.025 0.000 1.054 430 V CA -0.030 62.240 62.300 -0.050 0.000 0.967 430 V CB 0.533 32.354 31.823 -0.003 0.000 1.036 430 V HN 0.927 nan 8.190 nan 0.000 0.481 431 K N 2.062 122.437 120.400 -0.042 0.000 2.242 431 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 431 K C 0.328 176.916 176.600 -0.019 0.000 1.050 431 K CA 0.532 56.804 56.287 -0.026 0.000 0.981 431 K CB 0.484 32.963 32.500 -0.035 0.000 0.795 431 K HN 0.696 nan 8.250 nan 0.000 0.477 432 S N -0.098 115.584 115.700 -0.031 0.000 2.556 432 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 432 S C -1.006 173.581 174.600 -0.021 0.000 1.135 432 S CA -0.892 57.295 58.200 -0.023 0.000 0.858 432 S CB 2.841 66.021 63.200 -0.034 0.000 1.114 432 S HN -0.147 nan 8.310 nan 0.000 0.468 433 V N 2.185 122.098 119.914 -0.003 0.000 2.462 433 V HA 0.412 4.532 4.120 -0.000 0.000 0.288 433 V C -0.418 175.681 176.094 0.008 0.000 1.020 433 V CA -0.603 61.703 62.300 0.011 0.000 0.857 433 V CB 1.400 33.252 31.823 0.048 0.000 1.013 433 V HN 0.822 nan 8.190 nan 0.000 0.431 434 R N 3.295 123.793 120.500 -0.003 0.000 3.570 434 R HA 0.326 4.666 4.340 -0.000 0.000 0.233 434 R C 1.522 177.830 176.300 0.013 0.000 1.492 434 R CA 0.203 56.302 56.100 -0.002 0.000 1.504 434 R CB 0.829 31.118 30.300 -0.018 0.000 1.314 434 R HN 0.875 nan 8.270 nan 0.000 0.687 435 Q N 2.376 122.193 119.800 0.028 0.000 2.096 435 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 435 Q C 2.012 178.032 176.000 0.034 0.000 0.982 435 Q CA 1.831 57.660 55.803 0.044 0.000 0.850 435 Q CB -0.465 28.304 28.738 0.051 0.000 0.901 435 Q HN 0.465 nan 8.270 nan 0.000 0.422 436 R N 0.653 121.167 120.500 0.023 0.000 2.237 436 R HA -0.062 4.278 4.340 -0.000 0.000 0.219 436 R C -0.043 176.265 176.300 0.013 0.000 1.080 436 R CA 1.586 57.696 56.100 0.017 0.000 0.995 436 R CB -0.331 29.976 30.300 0.012 0.000 0.875 436 R HN 0.548 nan 8.270 nan 0.000 0.462 437 D N 1.050 121.455 120.400 0.009 0.000 2.402 437 D HA 0.090 4.729 4.640 -0.000 0.000 0.216 437 D C 0.378 176.681 176.300 0.004 0.000 1.128 437 D CA 0.821 54.822 54.000 0.002 0.000 0.833 437 D CB 0.559 41.353 40.800 -0.009 0.000 0.971 437 D HN 0.340 nan 8.370 nan 0.000 0.503 438 K N 1.038 121.449 120.400 0.018 0.000 3.012 438 K HA -0.282 4.038 4.320 -0.000 0.000 0.259 438 K C 0.202 176.808 176.600 0.010 0.000 0.989 438 K CA 1.373 57.677 56.287 0.029 0.000 0.728 438 K CB -2.635 29.884 32.500 0.033 0.000 1.260 438 K HN 0.401 nan 8.250 nan 0.000 0.480 439 K N -1.754 118.641 120.400 -0.008 0.000 2.480 439 K HA 0.902 5.222 4.320 -0.000 0.000 0.258 439 K C -0.611 175.954 176.600 -0.058 0.000 0.990 439 K CA -0.434 55.826 56.287 -0.045 0.000 0.857 439 K CB 2.512 34.975 32.500 -0.062 0.000 1.384 439 K HN 0.837 nan 8.250 nan 0.000 0.446 440 A N 0.381 123.138 122.820 -0.105 0.000 2.606 440 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 440 A C -1.490 176.005 177.584 -0.149 0.000 1.082 440 A CA -0.574 51.394 52.037 -0.114 0.000 0.685 440 A CB 1.960 20.875 19.000 -0.142 0.000 1.284 440 A HN 0.401 nan 8.150 nan 0.000 0.408 441 S N -0.352 115.275 115.700 -0.122 0.000 2.475 441 S HA 0.766 5.236 4.470 -0.000 0.000 0.298 441 S C -1.219 173.311 174.600 -0.118 0.000 1.119 441 S CA -0.409 57.717 58.200 -0.124 0.000 1.085 441 S CB 1.088 64.233 63.200 -0.091 0.000 1.028 441 S HN 1.368 nan 8.310 nan 0.000 0.489 442 V N 4.563 124.404 119.914 -0.122 0.000 2.969 442 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 442 V C -1.615 174.363 176.094 -0.193 0.000 1.192 442 V CA -0.739 61.463 62.300 -0.163 0.000 0.962 442 V CB 2.158 33.845 31.823 -0.227 0.000 1.045 442 V HN 0.786 nan 8.190 nan 0.000 0.428 443 L N 5.585 126.693 121.223 -0.191 0.000 2.343 443 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 443 L C -0.745 176.030 176.870 -0.157 0.000 0.996 443 L CA -0.212 54.521 54.840 -0.178 0.000 0.831 443 L CB 1.205 43.215 42.059 -0.082 0.000 1.232 443 L HN 0.573 nan 8.230 nan 0.000 0.413 444 Y N 4.723 125.008 120.300 -0.025 0.000 2.683 444 Y HA 0.096 4.646 4.550 0.000 0.000 0.340 444 Y C 0.620 176.557 175.900 0.062 0.000 1.245 444 Y CA 0.459 58.586 58.100 0.045 0.000 1.485 444 Y CB 0.166 38.605 38.460 -0.035 0.000 1.328 444 Y HN 0.381 nan 8.280 nan 0.000 0.603 445 I N 4.292 125.061 120.570 0.331 0.000 2.312 445 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 445 I C -0.285 176.076 176.117 0.406 0.000 1.008 445 I CA -0.337 61.080 61.300 0.196 0.000 1.226 445 I CB 0.521 38.459 38.000 -0.105 0.000 1.371 445 I HN 0.662 nan 8.210 nan 0.000 0.468 446 E N 4.151 124.550 120.200 0.332 0.000 2.416 446 E HA 0.408 4.758 4.350 -0.000 0.000 0.273 446 E C 0.529 177.337 176.600 0.346 0.000 0.935 446 E CA -0.933 55.721 56.400 0.423 0.000 0.784 446 E CB 1.445 31.340 29.700 0.326 0.000 1.301 446 E HN 0.487 nan 8.360 nan 0.000 0.454 447 G N 0.467 109.514 108.800 0.411 0.000 2.469 447 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 447 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 447 G C 0.267 175.103 174.900 -0.107 0.000 1.150 447 G CA 1.262 46.413 45.100 0.086 0.000 0.763 447 G HN 0.542 nan 8.290 nan 0.000 0.561 451 P HA -0.041 nan 4.420 nan 0.000 0.220 451 P C 0.022 177.286 177.300 -0.061 0.000 1.148 451 P CA 1.131 64.147 63.100 -0.141 0.000 0.803 451 P CB 0.433 32.064 31.700 -0.115 0.000 0.782 455 G N 1.063 109.852 108.800 -0.018 0.000 2.467 455 G HA2 0.321 4.281 3.960 -0.000 0.000 0.243 455 G HA3 0.321 4.281 3.960 -0.000 0.000 0.243 455 G C -1.021 173.913 174.900 0.056 0.000 1.521 455 G CA 0.246 45.337 45.100 -0.015 0.000 1.055 455 G HN 0.496 nan 8.290 nan 0.000 0.553 456 F N 0.413 120.261 119.950 -0.169 0.000 2.630 456 F HA 0.436 4.963 4.527 0.000 0.000 0.325 456 F C 0.170 175.858 175.800 -0.185 0.000 1.184 456 F CA -0.819 57.083 58.000 -0.163 0.000 1.011 456 F CB 1.320 40.194 39.000 -0.210 0.000 1.268 456 F HN 0.621 nan 8.300 nan 0.000 0.480 457 T N 3.951 118.086 114.554 -0.697 0.000 2.851 457 T HA 0.590 4.940 4.350 -0.000 0.000 0.298 457 T C -0.193 174.156 174.700 -0.587 0.000 0.977 457 T CA -0.038 61.758 62.100 -0.507 0.000 1.126 457 T CB 0.918 69.568 68.868 -0.363 0.000 0.916 457 T HN 1.095 nan 8.240 nan 0.000 0.529 458 V N -0.202 119.501 119.914 -0.353 0.000 3.160 458 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 458 V C -0.034 175.974 176.094 -0.144 0.000 1.181 458 V CA -1.122 61.016 62.300 -0.270 0.000 1.047 458 V CB 1.685 33.218 31.823 -0.484 0.000 1.068 458 V HN 1.009 nan 8.190 nan 0.000 0.441 459 S N 0.984 116.661 115.700 -0.037 0.000 2.528 459 S HA 0.362 4.832 4.470 -0.000 0.000 0.277 459 S C 0.933 175.532 174.600 -0.001 0.000 1.297 459 S CA -0.367 57.835 58.200 0.003 0.000 1.052 459 S CB 0.121 63.355 63.200 0.056 0.000 0.917 459 S HN 0.786 nan 8.310 nan 0.000 0.492 460 L N 4.477 125.695 121.223 -0.009 0.000 2.079 460 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 460 L C 3.065 179.993 176.870 0.096 0.000 1.081 460 L CA 1.959 56.795 54.840 -0.006 0.000 0.752 460 L CB -0.917 41.196 42.059 0.089 0.000 0.896 460 L HN 0.857 nan 8.230 nan 0.000 0.433 461 K N -0.111 120.362 120.400 0.123 0.000 2.281 461 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 461 K C 1.900 178.602 176.600 0.169 0.000 1.046 461 K CA 1.643 58.020 56.287 0.151 0.000 0.938 461 K CB -1.091 31.477 32.500 0.114 0.000 0.737 461 K HN 0.569 nan 8.250 nan 0.000 0.458 462 S N -0.541 115.261 115.700 0.169 0.000 2.660 462 S HA 0.391 4.861 4.470 -0.000 0.000 0.227 462 S C 0.084 174.893 174.600 0.348 0.000 0.948 462 S CA -0.471 57.882 58.200 0.255 0.000 0.948 462 S CB -0.299 63.067 63.200 0.277 0.000 0.779 462 S HN 0.186 nan 8.310 nan 0.000 0.487 463 L N 1.827 123.167 121.223 0.195 0.000 2.334 463 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 463 L C -0.310 176.687 176.870 0.210 0.000 1.013 463 L CA -0.489 54.402 54.840 0.085 0.000 0.816 463 L CB 1.878 43.610 42.059 -0.545 0.000 1.278 463 L HN 0.173 nan 8.230 nan 0.000 0.431 464 K N 2.041 122.597 120.400 0.261 0.000 2.371 464 K HA 0.458 4.778 4.320 -0.000 0.000 0.251 464 K C -0.921 175.935 176.600 0.426 0.000 0.934 464 K CA -0.911 55.564 56.287 0.314 0.000 0.798 464 K CB 1.934 34.494 32.500 0.101 0.000 1.204 464 K HN 0.502 nan 8.250 nan 0.000 0.427 465 H N 1.912 121.274 119.070 0.487 0.000 2.815 465 H HA -0.049 4.507 4.556 -0.000 0.000 0.350 465 H C 0.889 176.498 175.328 0.468 0.000 1.080 465 H CA 0.413 56.728 56.048 0.444 0.000 1.433 465 H CB 0.544 30.461 29.762 0.258 0.000 1.432 465 H HN 0.620 nan 8.280 nan 0.000 0.592 466 F N 2.307 122.468 119.950 0.352 0.000 2.154 466 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 466 F C 1.196 177.251 175.800 0.424 0.000 1.087 466 F CA 1.504 59.664 58.000 0.268 0.000 1.274 466 F CB 0.199 39.170 39.000 -0.048 0.000 1.009 466 F HN 0.528 nan 8.300 nan 0.000 0.485 467 D N 0.686 121.213 120.400 0.212 0.000 2.587 467 D HA 0.106 4.746 4.640 -0.000 0.000 0.233 467 D C 0.795 177.119 176.300 0.041 0.000 1.213 467 D CA 0.295 54.317 54.000 0.038 0.000 0.827 467 D CB -0.599 40.255 40.800 0.089 0.000 1.006 467 D HN 0.246 nan 8.370 nan 0.000 0.490 468 C N -0.730 118.618 119.300 0.080 0.000 2.779 468 C HA 0.375 4.835 4.460 -0.000 0.000 0.334 468 C C 2.349 177.303 174.990 -0.060 0.000 1.406 468 C CA -0.064 58.967 59.018 0.022 0.000 2.281 468 C CB 0.315 28.072 27.740 0.030 0.000 2.437 468 C HN 0.353 nan 8.230 nan 0.000 0.748 469 K N 0.450 120.809 120.400 -0.069 0.000 2.097 469 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 469 K C 1.704 178.229 176.600 -0.125 0.000 1.050 469 K CA 1.929 58.167 56.287 -0.083 0.000 0.938 469 K CB -0.696 31.764 32.500 -0.066 0.000 0.718 469 K HN 0.961 nan 8.250 nan 0.000 0.442 470 E N 0.252 120.344 120.200 -0.180 0.000 2.419 470 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 470 E C 1.467 177.854 176.600 -0.356 0.000 1.040 470 E CA 0.061 56.319 56.400 -0.238 0.000 0.900 470 E CB 0.406 29.961 29.700 -0.243 0.000 1.054 470 E HN 0.582 nan 8.360 nan 0.000 0.462 471 K N 1.084 121.285 120.400 -0.332 0.000 2.074 471 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 471 K C 1.886 178.292 176.600 -0.323 0.000 1.048 471 K CA 1.693 57.742 56.287 -0.397 0.000 0.926 471 K CB 0.152 32.514 32.500 -0.230 0.000 0.713 471 K HN 0.000 nan 8.250 nan 0.000 0.444 472 Q N 0.344 120.022 119.800 -0.203 0.000 2.119 472 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 472 Q C 1.818 177.735 176.000 -0.140 0.000 0.972 472 Q CA 2.148 57.873 55.803 -0.130 0.000 0.847 472 Q CB -0.408 28.277 28.738 -0.088 0.000 0.903 472 Q HN 0.381 nan 8.270 nan 0.000 0.433 473 T N 0.691 115.139 114.554 -0.177 0.000 2.746 473 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 473 T C 1.699 176.292 174.700 -0.178 0.000 1.039 473 T CA 1.312 63.321 62.100 -0.151 0.000 1.142 473 T CB -0.241 68.534 68.868 -0.156 0.000 0.866 473 T HN 0.223 nan 8.240 nan 0.000 0.444 474 L N 0.340 121.350 121.223 -0.355 0.000 2.056 474 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 474 L C 2.522 179.268 176.870 -0.207 0.000 1.078 474 L CA 1.039 55.611 54.840 -0.448 0.000 0.749 474 L CB -0.723 40.593 42.059 -1.238 0.000 0.901 474 L HN 0.236 nan 8.230 nan 0.000 0.433 475 L N -0.079 121.061 121.223 -0.138 0.000 2.079 475 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 475 L C 2.324 179.217 176.870 0.037 0.000 1.081 475 L CA 1.128 56.006 54.840 0.064 0.000 0.752 475 L CB -0.539 41.565 42.059 0.075 0.000 0.896 475 L HN 0.349 nan 8.230 nan 0.000 0.433 476 N N -0.356 118.340 118.700 -0.007 0.000 2.142 476 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 476 N C 1.864 177.392 175.510 0.031 0.000 1.023 476 N CA 1.050 54.103 53.050 0.005 0.000 0.852 476 N CB -0.120 38.356 38.487 -0.018 0.000 0.998 476 N HN 0.366 nan 8.380 nan 0.000 0.424 477 Q N -0.138 119.685 119.800 0.037 0.000 2.123 477 Q HA 0.104 4.444 4.340 -0.000 0.000 0.199 477 Q C 1.928 178.024 176.000 0.159 0.000 0.966 477 Q CA 1.248 57.098 55.803 0.079 0.000 0.845 477 Q CB -0.066 28.721 28.738 0.080 0.000 0.907 477 Q HN 0.382 nan 8.270 nan 0.000 0.439 478 A N 1.086 124.031 122.820 0.208 0.000 1.969 478 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 478 A C 1.898 179.664 177.584 0.303 0.000 1.169 478 A CA 0.947 53.194 52.037 0.350 0.000 0.635 478 A CB -0.228 18.928 19.000 0.260 0.000 0.810 478 A HN 0.178 nan 8.150 nan 0.000 0.445 479 R N -0.400 120.192 120.500 0.153 0.000 2.189 479 R HA -0.059 4.281 4.340 -0.000 0.000 0.218 479 R C 1.822 178.147 176.300 0.042 0.000 1.074 479 R CA 1.047 57.204 56.100 0.095 0.000 0.991 479 R CB -0.205 30.124 30.300 0.048 0.000 0.883 479 R HN 0.676 nan 8.270 nan 0.000 0.457 480 E N 0.531 120.751 120.200 0.034 0.000 2.070 480 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 480 E C 0.971 177.500 176.600 -0.118 0.000 1.004 480 E CA 1.636 58.019 56.400 -0.029 0.000 0.805 480 E CB 0.073 29.763 29.700 -0.017 0.000 0.744 480 E HN 0.263 nan 8.360 nan 0.000 0.451 481 D N -1.513 118.759 120.400 -0.214 0.000 2.463 481 D HA 0.051 4.691 4.640 -0.000 0.000 0.237 481 D C -0.060 175.819 176.300 -0.700 0.000 1.013 481 D CA 0.467 54.107 54.000 -0.600 0.000 0.910 481 D CB 0.428 40.615 40.800 -1.022 0.000 1.080 481 D HN 0.041 nan 8.370 nan 0.000 0.498 482 F N 0.790 120.802 119.950 0.104 0.000 2.627 482 F HA 0.316 4.843 4.527 0.000 0.000 0.329 482 F C 1.277 177.130 175.800 0.087 0.000 1.378 482 F CA -0.775 57.301 58.000 0.126 0.000 1.134 482 F CB -0.071 39.094 39.000 0.276 0.000 1.229 482 F HN -0.282 nan 8.300 nan 0.000 0.537 483 N N 1.059 119.808 118.700 0.081 0.000 2.036 483 N HA -0.252 4.488 4.740 -0.000 0.000 0.195 483 N C 1.950 177.421 175.510 -0.065 0.000 1.037 483 N CA 1.899 54.959 53.050 0.017 0.000 0.855 483 N CB 0.071 38.542 38.487 -0.026 0.000 1.033 483 N HN 0.559 nan 8.380 nan 0.000 0.423 484 Q N -0.632 119.066 119.800 -0.172 0.000 2.123 484 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 484 Q C 0.907 176.386 176.000 -0.868 0.000 0.966 484 Q CA 1.528 57.034 55.803 -0.495 0.000 0.845 484 Q CB -0.002 28.430 28.738 -0.510 0.000 0.907 484 Q HN 0.449 nan 8.270 nan 0.000 0.439 485 D N 0.461 120.610 120.400 -0.419 0.000 2.092 485 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 485 D C 1.642 178.084 176.300 0.236 0.000 0.994 485 D CA 0.993 54.976 54.000 -0.028 0.000 0.828 485 D CB -0.102 40.944 40.800 0.409 0.000 0.963 485 D HN 0.196 nan 8.370 nan 0.000 0.450 486 I N 0.548 121.238 120.570 0.200 0.000 2.361 486 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 486 I C 2.135 178.239 176.117 -0.022 0.000 1.133 486 I CA 1.243 62.505 61.300 -0.064 0.000 1.413 486 I CB -0.571 37.343 38.000 -0.143 0.000 1.073 486 I HN 0.044 nan 8.210 nan 0.000 0.424 487 G N -0.213 108.549 108.800 -0.064 0.000 2.422 487 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 487 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 487 G C 1.305 176.270 174.900 0.108 0.000 1.146 487 G CA 0.662 45.742 45.100 -0.034 0.000 0.769 487 G HN 0.424 nan 8.290 nan 0.000 0.547 488 W N 0.590 121.972 121.300 0.136 0.000 2.381 488 W HA -0.017 4.643 4.660 -0.000 0.000 0.301 488 W C 2.713 179.312 176.519 0.134 0.000 1.205 488 W CA 0.344 57.767 57.345 0.130 0.000 1.285 488 W CB -1.570 27.979 29.460 0.148 0.000 1.133 488 W HN 0.210 nan 8.180 nan 0.000 0.521 489 C N -0.175 119.325 119.300 0.335 0.000 2.413 489 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 489 C C 2.819 177.873 174.990 0.106 0.000 1.236 489 C CA 0.881 60.001 59.018 0.170 0.000 1.735 489 C CB -1.478 26.244 27.740 -0.030 0.000 2.031 489 C HN 0.098 nan 8.230 nan 0.000 0.474 490 V N 0.699 120.670 119.914 0.095 0.000 2.407 490 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 490 V C 2.596 178.780 176.094 0.150 0.000 1.055 490 V CA 2.301 64.671 62.300 0.116 0.000 1.049 490 V CB -0.745 31.146 31.823 0.113 0.000 0.662 490 V HN 0.588 nan 8.190 nan 0.000 0.455 491 S N -0.454 115.357 115.700 0.185 0.000 2.383 491 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 491 S C 1.856 176.585 174.600 0.216 0.000 1.026 491 S CA 1.340 59.655 58.200 0.192 0.000 0.981 491 S CB -0.218 63.114 63.200 0.220 0.000 0.818 491 S HN 0.462 nan 8.310 nan 0.000 0.472 492 L N 0.730 122.117 121.223 0.273 0.000 2.027 492 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 492 L C 2.103 179.225 176.870 0.420 0.000 1.074 492 L CA 1.108 56.185 54.840 0.395 0.000 0.745 492 L CB -0.439 41.926 42.059 0.510 0.000 0.898 492 L HN 0.301 nan 8.230 nan 0.000 0.433 493 I N -0.807 119.931 120.570 0.281 0.000 2.315 493 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 493 I C 2.339 178.557 176.117 0.169 0.000 1.117 493 I CA 1.337 62.738 61.300 0.169 0.000 1.404 493 I CB -0.417 37.484 38.000 -0.165 0.000 1.071 493 I HN 0.270 nan 8.210 nan 0.000 0.419 494 T N -0.727 113.912 114.554 0.142 0.000 2.851 494 T HA -0.157 4.193 4.350 -0.000 0.000 0.262 494 T C 1.539 176.278 174.700 0.065 0.000 1.043 494 T CA 1.392 63.555 62.100 0.105 0.000 1.140 494 T CB -0.299 68.635 68.868 0.109 0.000 0.872 494 T HN 0.303 nan 8.240 nan 0.000 0.446 495 D N 0.179 120.634 120.400 0.091 0.000 2.149 495 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 495 D C 1.770 178.014 176.300 -0.093 0.000 0.990 495 D CA 0.857 54.895 54.000 0.063 0.000 0.839 495 D CB -0.188 40.716 40.800 0.173 0.000 0.948 495 D HN 0.406 nan 8.370 nan 0.000 0.460 496 Y N 1.267 121.322 120.300 -0.407 0.000 2.145 496 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 496 Y C 2.058 177.796 175.900 -0.270 0.000 1.145 496 Y CA 1.678 59.311 58.100 -0.778 0.000 1.148 496 Y CB -0.278 37.795 38.460 -0.644 0.000 0.981 496 Y HN -0.122 nan 8.280 nan 0.000 0.507 497 R N -0.601 119.709 120.500 -0.316 0.000 2.092 497 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 497 R C 2.228 178.411 176.300 -0.195 0.000 1.119 497 R CA 1.389 57.299 56.100 -0.317 0.000 0.970 497 R CB -0.587 29.652 30.300 -0.100 0.000 0.864 497 R HN 0.282 nan 8.270 nan 0.000 0.440 498 V N 1.101 120.949 119.914 -0.110 0.000 2.295 498 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 498 V C 2.301 178.360 176.094 -0.058 0.000 1.049 498 V CA 1.672 63.939 62.300 -0.055 0.000 1.024 498 V CB -0.442 31.373 31.823 -0.013 0.000 0.648 498 V HN 0.178 nan 8.190 nan 0.000 0.447 499 R N 0.069 120.521 120.500 -0.081 0.000 2.097 499 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 499 R C 2.168 178.473 176.300 0.007 0.000 1.135 499 R CA 1.671 57.767 56.100 -0.006 0.000 0.934 499 R CB -1.334 28.964 30.300 -0.003 0.000 0.846 499 R HN 0.446 nan 8.270 nan 0.000 0.431 500 L N -1.003 120.153 121.223 -0.111 0.000 1.956 500 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 500 L C 2.402 179.235 176.870 -0.062 0.000 1.073 500 L CA 1.975 56.750 54.840 -0.109 0.000 0.762 500 L CB -1.226 40.676 42.059 -0.262 0.000 0.889 500 L HN 0.414 nan 8.230 nan 0.000 0.433 501 G N -1.336 107.418 108.800 -0.076 0.000 2.448 501 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 501 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 501 G C 1.261 176.150 174.900 -0.018 0.000 1.127 501 G CA 0.942 46.017 45.100 -0.042 0.000 0.766 501 G HN 0.515 nan 8.290 nan 0.000 0.552 502 C N -0.097 119.197 119.300 -0.010 0.000 2.906 502 C HA 0.586 5.046 4.460 -0.000 0.000 0.274 502 C C 2.149 177.148 174.990 0.016 0.000 1.257 502 C CA -0.129 58.892 59.018 0.004 0.000 1.695 502 C CB -0.565 27.180 27.740 0.008 0.000 1.958 502 C HN 0.757 nan 8.230 nan 0.000 0.619 503 G N 1.150 109.962 108.800 0.019 0.000 2.232 503 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.226 503 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.226 503 G C 1.106 176.040 174.900 0.057 0.000 0.996 503 G CA 0.577 45.693 45.100 0.027 0.000 0.626 503 G HN 0.455 nan 8.290 nan 0.000 0.509 504 S N -0.645 115.104 115.700 0.083 0.000 2.383 504 S HA 0.163 4.633 4.470 -0.000 0.000 0.229 504 S C 0.681 175.420 174.600 0.232 0.000 1.030 504 S CA 1.405 59.681 58.200 0.127 0.000 1.002 504 S CB 0.030 63.301 63.200 0.119 0.000 0.829 504 S HN 0.744 nan 8.310 nan 0.000 0.467 505 F N 0.761 120.724 119.950 0.023 0.000 2.532 505 F HA 0.654 5.181 4.527 0.000 0.000 0.321 505 F C -0.793 175.026 175.800 0.032 0.000 1.089 505 F CA -1.740 56.290 58.000 0.050 0.000 0.926 505 F CB 1.622 40.678 39.000 0.094 0.000 1.168 505 F HN -0.062 nan 8.300 nan 0.000 0.459 506 A N 3.615 126.138 122.820 -0.495 0.000 2.702 506 A HA 0.771 5.091 4.320 -0.000 0.000 0.305 506 A C -0.567 176.638 177.584 -0.631 0.000 1.213 506 A CA 0.169 51.977 52.037 -0.381 0.000 0.745 506 A CB 0.185 19.069 19.000 -0.195 0.000 1.161 506 A HN 1.288 nan 8.150 nan 0.000 0.445 507 G N 0.104 108.564 108.800 -0.567 0.000 2.523 507 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 507 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 507 G C -0.363 174.652 174.900 0.192 0.000 1.450 507 G CA 0.192 45.047 45.100 -0.407 0.000 0.790 507 G HN 1.428 nan 8.290 nan 0.000 0.496 508 S N -0.574 115.262 115.700 0.227 0.000 2.632 508 S HA 0.439 4.909 4.470 -0.000 0.000 0.267 508 S C 1.276 175.999 174.600 0.205 0.000 1.276 508 S CA -0.015 58.340 58.200 0.259 0.000 0.998 508 S CB 1.005 64.297 63.200 0.154 0.000 0.953 508 S HN 1.107 nan 8.310 nan 0.000 0.547 509 F N 1.785 121.585 119.950 -0.250 0.000 2.115 509 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 509 F C 1.736 177.470 175.800 -0.110 0.000 1.092 509 F CA 1.829 59.448 58.000 -0.635 0.000 1.245 509 F CB -0.396 38.249 39.000 -0.591 0.000 0.995 509 F HN 0.601 nan 8.300 nan 0.000 0.481 510 L N -0.216 121.011 121.223 0.008 0.000 2.056 510 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 510 L C 2.399 179.270 176.870 0.002 0.000 1.078 510 L CA 1.671 56.499 54.840 -0.021 0.000 0.749 510 L CB -0.948 41.141 42.059 0.050 0.000 0.901 510 L HN 0.181 nan 8.230 nan 0.000 0.433 511 E N -0.364 119.900 120.200 0.107 0.000 2.070 511 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 511 E C 2.029 178.760 176.600 0.218 0.000 1.004 511 E CA 2.055 58.581 56.400 0.210 0.000 0.805 511 E CB -0.356 29.525 29.700 0.303 0.000 0.744 511 E HN 0.458 nan 8.360 nan 0.000 0.451 512 Y N 0.333 120.657 120.300 0.041 0.000 2.128 512 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 512 Y C 2.163 177.840 175.900 -0.370 0.000 1.154 512 Y CA 1.939 59.833 58.100 -0.344 0.000 1.149 512 Y CB -0.715 37.511 38.460 -0.391 0.000 0.976 512 Y HN 0.105 nan 8.280 nan 0.000 0.505 513 Y N 0.377 120.259 120.300 -0.696 0.000 2.256 513 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 513 Y C 2.384 178.014 175.900 -0.449 0.000 1.155 513 Y CA 1.757 59.439 58.100 -0.696 0.000 1.203 513 Y CB -0.446 37.690 38.460 -0.539 0.000 0.980 513 Y HN 0.249 nan 8.280 nan 0.000 0.530 514 A N 0.080 122.840 122.820 -0.100 0.000 2.030 514 A HA 0.384 4.704 4.320 -0.000 0.000 0.215 514 A C 1.404 178.917 177.584 -0.119 0.000 1.164 514 A CA 0.445 52.449 52.037 -0.056 0.000 0.697 514 A CB -0.946 18.067 19.000 0.021 0.000 0.827 514 A HN 0.381 nan 8.150 nan 0.000 0.457 515 A N -0.035 122.690 122.820 -0.159 0.000 2.386 515 A HA 0.346 4.666 4.320 -0.000 0.000 0.248 515 A C 0.636 178.107 177.584 -0.189 0.000 1.082 515 A CA 0.017 51.984 52.037 -0.116 0.000 0.789 515 A CB 0.139 19.107 19.000 -0.055 0.000 1.025 515 A HN 0.244 nan 8.150 nan 0.000 0.490 516 D N 0.662 121.003 120.400 -0.097 0.000 2.311 516 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 516 D C 1.531 177.770 176.300 -0.101 0.000 0.972 516 D CA 0.997 54.953 54.000 -0.073 0.000 0.887 516 D CB -0.097 40.664 40.800 -0.064 0.000 0.915 516 D HN 0.553 nan 8.370 nan 0.000 0.497 517 I N 0.890 121.366 120.570 -0.157 0.000 2.264 517 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 517 I C 2.029 178.027 176.117 -0.198 0.000 1.111 517 I CA 1.337 62.542 61.300 -0.157 0.000 1.382 517 I CB -0.049 37.818 38.000 -0.222 0.000 1.060 517 I HN -0.054 nan 8.210 nan 0.000 0.418 518 S N -1.438 113.987 115.700 -0.459 0.000 2.593 518 S HA -0.107 4.363 4.470 -0.000 0.000 0.217 518 S C 1.940 176.318 174.600 -0.369 0.000 0.966 518 S CA -0.003 57.820 58.200 -0.628 0.000 0.914 518 S CB -0.989 61.341 63.200 -1.450 0.000 0.776 518 S HN 0.577 nan 8.310 nan 0.000 0.523 519 Y N 3.683 123.781 120.300 -0.335 0.000 2.102 519 Y HA -0.112 4.438 4.550 -0.000 0.000 0.280 519 Y C -0.979 174.802 175.900 -0.197 0.000 1.178 519 Y CA 2.186 60.132 58.100 -0.256 0.000 1.146 519 Y CB -1.310 37.041 38.460 -0.181 0.000 0.968 519 Y HN 0.303 nan 8.280 nan 0.000 0.504 520 P HA -0.152 nan 4.420 nan 0.000 0.220 520 P C 1.660 178.922 177.300 -0.065 0.000 1.148 520 P CA 1.666 64.787 63.100 0.036 0.000 0.803 520 P CB 0.023 31.757 31.700 0.056 0.000 0.782 521 V N -0.495 119.360 119.914 -0.098 0.000 2.591 521 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 521 V C 2.399 178.371 176.094 -0.203 0.000 1.053 521 V CA 1.489 63.738 62.300 -0.084 0.000 1.068 521 V CB -0.839 30.987 31.823 0.005 0.000 0.689 521 V HN 0.051 nan 8.190 nan 0.000 0.462 522 R N 0.434 120.721 120.500 -0.354 0.000 2.119 522 R HA -0.072 4.268 4.340 -0.000 0.000 0.222 522 R C 2.586 178.609 176.300 -0.461 0.000 1.088 522 R CA 1.524 57.336 56.100 -0.480 0.000 0.984 522 R CB -0.295 29.620 30.300 -0.642 0.000 0.884 522 R HN 0.563 nan 8.270 nan 0.000 0.447 523 K N 0.624 120.750 120.400 -0.457 0.000 2.062 523 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 523 K C 1.827 178.307 176.600 -0.200 0.000 1.051 523 K CA 1.595 57.672 56.287 -0.351 0.000 0.941 523 K CB -1.076 31.243 32.500 -0.301 0.000 0.719 523 K HN 0.256 nan 8.250 nan 0.000 0.440 524 S N 0.295 115.909 115.700 -0.143 0.000 2.440 524 S HA -0.137 4.333 4.470 -0.000 0.000 0.240 524 S C 2.032 176.584 174.600 -0.079 0.000 1.014 524 S CA 1.419 59.581 58.200 -0.064 0.000 0.980 524 S CB -0.632 62.561 63.200 -0.012 0.000 0.775 524 S HN 0.510 nan 8.310 nan 0.000 0.499 525 I N 1.254 121.691 120.570 -0.221 0.000 2.233 525 I HA -0.082 4.088 4.170 -0.000 0.000 0.243 525 I C 3.395 179.346 176.117 -0.276 0.000 1.093 525 I CA 1.342 62.403 61.300 -0.397 0.000 1.380 525 I CB -1.049 36.473 38.000 -0.796 0.000 1.067 525 I HN 0.539 nan 8.210 nan 0.000 0.413 526 Q N 0.702 120.367 119.800 -0.225 0.000 2.077 526 Q HA -0.346 3.994 4.340 -0.000 0.000 0.206 526 Q C 2.035 178.012 176.000 -0.038 0.000 0.989 526 Q CA 2.341 58.079 55.803 -0.109 0.000 0.853 526 Q CB -1.272 27.400 28.738 -0.111 0.000 0.907 526 Q HN 0.630 nan 8.270 nan 0.000 0.418 527 Q N -0.050 119.731 119.800 -0.032 0.000 2.181 527 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 527 Q C 1.625 177.667 176.000 0.070 0.000 0.980 527 Q CA 1.366 57.180 55.803 0.018 0.000 0.862 527 Q CB 0.067 28.815 28.738 0.017 0.000 0.905 527 Q HN 0.725 nan 8.270 nan 0.000 0.429 528 D N -0.513 119.954 120.400 0.112 0.000 2.162 528 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 528 D C 0.914 177.356 176.300 0.237 0.000 0.967 528 D CA 0.692 54.831 54.000 0.231 0.000 0.840 528 D CB 0.234 41.315 40.800 0.468 0.000 0.972 528 D HN 0.022 nan 8.370 nan 0.000 0.482 529 V N 1.386 121.401 119.914 0.169 0.000 3.292 529 V HA 0.198 4.318 4.120 -0.000 0.000 0.372 529 V C 0.488 176.633 176.094 0.086 0.000 1.249 529 V CA 0.228 62.620 62.300 0.153 0.000 1.378 529 V CB -0.884 31.007 31.823 0.114 0.000 1.245 529 V HN 0.065 nan 8.190 nan 0.000 0.467 530 L N 0.000 121.271 121.223 0.081 0.000 2.949 530 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 530 L CA 0.000 54.871 54.840 0.053 0.000 0.813 530 L CB 0.000 42.078 42.059 0.032 0.000 0.961 530 L HN 0.000 nan 8.230 nan 0.000 0.502