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_A 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 0.000 174.484 174.600 -0.194 0.000 1.055 409 S CA 0.000 58.118 58.200 -0.137 0.000 1.107 409 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 410 F N 2.440 122.462 119.950 0.120 0.000 2.391 410 F HA 0.538 5.065 4.527 -0.000 0.000 0.359 410 F C 0.922 176.761 175.800 0.066 0.000 1.122 410 F CA -0.449 57.611 58.000 0.100 0.000 1.120 410 F CB 0.807 39.804 39.000 -0.005 0.000 1.142 410 F HN 0.210 nan 8.300 nan 0.000 0.483 411 E N 1.819 122.148 120.200 0.216 0.000 2.250 411 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 411 E C -0.641 176.028 176.600 0.115 0.000 1.018 411 E CA -0.762 55.717 56.400 0.131 0.000 0.873 411 E CB 2.538 32.295 29.700 0.095 0.000 1.134 411 E HN 0.214 nan 8.360 nan 0.000 0.403 412 V N 1.890 121.849 119.914 0.075 0.000 2.585 412 V HA 0.314 4.434 4.120 -0.000 0.000 0.296 412 V C 0.775 176.906 176.094 0.061 0.000 1.035 412 V CA 1.217 63.548 62.300 0.051 0.000 1.084 412 V CB 0.094 31.935 31.823 0.030 0.000 0.953 412 V HN 0.940 nan 8.190 nan 0.000 0.483 416 V N -1.734 118.164 119.914 -0.027 0.000 3.158 416 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 416 V C -1.462 174.658 176.094 0.044 0.000 1.181 416 V CA -0.816 61.541 62.300 0.096 0.000 1.054 416 V CB 2.389 34.224 31.823 0.020 0.000 1.085 416 V HN 0.673 nan 8.190 nan 0.000 0.446 417 W N 0.127 121.584 121.300 0.262 0.000 2.551 417 W HA 0.744 5.404 4.660 -0.000 0.000 0.330 417 W C -0.063 176.748 176.519 0.487 0.000 1.063 417 W CA -0.068 57.506 57.345 0.381 0.000 1.222 417 W CB 0.922 30.579 29.460 0.327 0.000 1.349 417 W HN 0.848 nan 8.180 nan 0.000 0.536 418 H N 0.928 120.404 119.070 0.677 0.000 2.771 418 H HA 0.542 5.098 4.556 -0.000 0.000 0.361 418 H C -1.016 174.491 175.328 0.297 0.000 1.108 418 H CA -0.647 55.674 56.048 0.456 0.000 1.201 418 H CB 1.628 31.565 29.762 0.292 0.000 1.681 418 H HN 0.529 nan 8.280 nan 0.000 0.534 419 K N 1.342 121.288 120.400 -0.758 0.000 2.316 419 K HA 0.491 4.811 4.320 -0.000 0.000 0.267 419 K C -0.221 176.106 176.600 -0.455 0.000 1.025 419 K CA -0.046 55.817 56.287 -0.706 0.000 0.896 419 K CB -0.573 31.138 32.500 -1.315 0.000 1.124 419 K HN 0.883 nan 8.250 nan 0.000 0.451 420 H N 0.401 119.437 119.070 -0.056 0.000 2.652 420 H HA 0.676 5.232 4.556 -0.000 0.000 0.349 420 H C 1.017 176.373 175.328 0.046 0.000 1.099 420 H CA -0.066 56.011 56.048 0.048 0.000 1.417 420 H CB 0.128 29.919 29.762 0.048 0.000 1.457 420 H HN 1.260 nan 8.280 nan 0.000 0.568 421 K N 0.786 121.215 120.400 0.048 0.000 2.561 421 K HA 0.494 4.814 4.320 -0.000 0.000 0.280 421 K C 1.659 178.332 176.600 0.123 0.000 0.975 421 K CA 1.473 57.790 56.287 0.050 0.000 1.024 421 K CB -1.697 30.828 32.500 0.042 0.000 0.883 421 K HN 2.403 nan 8.250 nan 0.000 0.496 422 K N -0.950 119.470 120.400 0.034 0.000 3.529 422 K HA -0.177 4.143 4.320 -0.000 0.000 0.313 422 K C 0.096 176.579 176.600 -0.196 0.000 1.316 422 K CA 2.252 58.502 56.287 -0.062 0.000 0.988 422 K CB -2.885 29.566 32.500 -0.082 0.000 1.252 422 K HN 1.117 nan 8.250 nan 0.000 0.438 423 Y N 0.319 120.594 120.300 -0.042 0.000 2.509 423 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 423 Y C -1.954 173.919 175.900 -0.044 0.000 1.038 423 Y CA -2.004 56.070 58.100 -0.044 0.000 1.089 423 Y CB 2.257 40.641 38.460 -0.128 0.000 1.241 423 Y HN 0.065 nan 8.280 nan 0.000 0.468 424 P HA 0.160 nan 4.420 nan 0.000 0.277 424 P C -0.861 176.590 177.300 0.251 0.000 1.240 424 P CA -0.384 62.838 63.100 0.203 0.000 0.798 424 P CB 0.632 32.506 31.700 0.290 0.000 0.979 425 F N 0.901 120.984 119.950 0.222 0.000 2.623 425 F HA -0.045 4.482 4.527 -0.000 0.000 0.386 425 F C 1.082 177.265 175.800 0.638 0.000 1.068 425 F CA 0.915 59.127 58.000 0.354 0.000 1.265 425 F CB 0.091 39.191 39.000 0.167 0.000 1.026 425 F HN 0.264 nan 8.300 nan 0.000 0.568 426 W N 6.610 128.272 121.300 0.604 0.000 2.844 426 W HA 0.325 4.985 4.660 -0.000 0.000 0.340 426 W C -2.522 174.201 176.519 0.341 0.000 1.093 426 W CA -2.253 55.328 57.345 0.392 0.000 1.212 426 W CB 2.373 31.786 29.460 -0.078 0.000 1.422 426 W HN 0.258 nan 8.180 nan 0.000 0.515 427 P HA 0.377 nan 4.420 nan 0.000 0.274 427 P C -1.113 176.207 177.300 0.034 0.000 1.246 427 P CA 0.194 63.008 63.100 -0.476 0.000 0.795 427 P CB 1.730 32.920 31.700 -0.850 0.000 1.006 428 A N 0.342 123.097 122.820 -0.109 0.000 2.586 428 A HA 0.583 4.903 4.320 -0.000 0.000 0.290 428 A C -1.607 175.856 177.584 -0.202 0.000 1.086 428 A CA -0.586 51.427 52.037 -0.041 0.000 0.665 428 A CB 1.314 20.321 19.000 0.012 0.000 1.279 428 A HN 0.389 nan 8.150 nan 0.000 0.423 429 V N 0.642 120.449 119.914 -0.178 0.000 2.680 429 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 429 V C -0.667 175.343 176.094 -0.140 0.000 1.052 429 V CA -0.551 61.654 62.300 -0.158 0.000 0.908 429 V CB 1.837 33.586 31.823 -0.122 0.000 1.001 429 V HN 0.971 nan 8.190 nan 0.000 0.431 430 V N 7.448 127.303 119.914 -0.098 0.000 2.530 430 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 430 V C 0.737 176.787 176.094 -0.074 0.000 1.048 430 V CA -0.033 62.204 62.300 -0.104 0.000 0.997 430 V CB 1.051 32.852 31.823 -0.037 0.000 0.987 430 V HN 1.014 nan 8.190 nan 0.000 0.477 431 K N 1.714 122.052 120.400 -0.104 0.000 2.380 431 K HA 0.255 4.575 4.320 -0.000 0.000 0.200 431 K C 0.210 176.775 176.600 -0.059 0.000 1.201 431 K CA 0.226 56.471 56.287 -0.071 0.000 0.916 431 K CB 0.745 33.193 32.500 -0.087 0.000 1.187 431 K HN 0.634 nan 8.250 nan 0.000 0.498 432 S N 0.925 116.574 115.700 -0.084 0.000 2.542 432 S HA 0.517 4.987 4.470 -0.000 0.000 0.293 432 S C -0.792 173.771 174.600 -0.062 0.000 1.089 432 S CA -0.810 57.354 58.200 -0.061 0.000 0.961 432 S CB 2.826 65.986 63.200 -0.066 0.000 1.062 432 S HN -0.108 nan 8.310 nan 0.000 0.483 433 V N 2.573 122.472 119.914 -0.026 0.000 2.525 433 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 433 V C -0.334 175.760 176.094 -0.001 0.000 1.034 433 V CA -0.783 61.513 62.300 -0.008 0.000 0.863 433 V CB 1.770 33.616 31.823 0.038 0.000 0.999 433 V HN 0.848 nan 8.190 nan 0.000 0.423 434 R N 3.462 123.959 120.500 -0.006 0.000 4.017 434 R HA 0.336 4.676 4.340 -0.000 0.000 0.272 434 R C 1.554 177.865 176.300 0.019 0.000 1.516 434 R CA 0.236 56.337 56.100 0.002 0.000 1.519 434 R CB 0.539 30.832 30.300 -0.010 0.000 1.422 434 R HN 0.888 nan 8.270 nan 0.000 0.719 435 Q N 0.824 120.644 119.800 0.032 0.000 2.142 435 Q HA -0.312 4.028 4.340 -0.000 0.000 0.213 435 Q C 2.299 178.322 176.000 0.040 0.000 1.004 435 Q CA 2.732 58.563 55.803 0.047 0.000 0.883 435 Q CB -0.883 27.881 28.738 0.043 0.000 0.939 435 Q HN 0.728 nan 8.270 nan 0.000 0.413 436 R N 1.654 122.171 120.500 0.027 0.000 2.319 436 R HA 0.177 4.517 4.340 -0.000 0.000 0.204 436 R C 0.806 177.119 176.300 0.022 0.000 0.954 436 R CA 1.174 57.288 56.100 0.023 0.000 1.066 436 R CB -0.341 29.970 30.300 0.017 0.000 0.991 436 R HN 0.947 nan 8.270 nan 0.000 0.486 437 D N -4.099 116.315 120.400 0.023 0.000 2.996 437 D HA 0.142 4.782 4.640 -0.000 0.000 0.343 437 D C 0.463 176.776 176.300 0.021 0.000 1.574 437 D CA 0.240 54.251 54.000 0.020 0.000 0.773 437 D CB -0.419 40.389 40.800 0.013 0.000 1.241 437 D HN 0.385 nan 8.370 nan 0.000 0.469 438 K N 0.029 120.449 120.400 0.032 0.000 3.500 438 K HA -0.254 4.066 4.320 -0.000 0.000 0.313 438 K C 0.175 176.789 176.600 0.022 0.000 1.338 438 K CA 1.763 58.074 56.287 0.040 0.000 0.963 438 K CB -2.644 29.879 32.500 0.038 0.000 1.267 438 K HN 0.546 nan 8.250 nan 0.000 0.448 439 K N -0.919 119.483 120.400 0.003 0.000 2.328 439 K HA 0.883 5.203 4.320 -0.000 0.000 0.246 439 K C -0.005 176.563 176.600 -0.054 0.000 0.955 439 K CA -0.267 56.002 56.287 -0.031 0.000 0.817 439 K CB 2.314 34.794 32.500 -0.033 0.000 1.208 439 K HN 0.732 nan 8.250 nan 0.000 0.432 440 A N 0.553 123.305 122.820 -0.114 0.000 2.524 440 A HA 0.706 5.026 4.320 -0.000 0.000 0.286 440 A C -1.307 176.139 177.584 -0.229 0.000 1.203 440 A CA -0.624 51.323 52.037 -0.150 0.000 0.736 440 A CB 1.925 20.820 19.000 -0.175 0.000 1.322 440 A HN 0.469 nan 8.150 nan 0.000 0.424 441 S N -0.947 114.605 115.700 -0.247 0.000 2.521 441 S HA 0.744 5.214 4.470 -0.000 0.000 0.295 441 S C -1.518 172.847 174.600 -0.392 0.000 1.098 441 S CA -0.414 57.590 58.200 -0.326 0.000 0.999 441 S CB 1.282 64.357 63.200 -0.209 0.000 1.034 441 S HN 1.318 nan 8.310 nan 0.000 0.483 442 V N 4.033 123.578 119.914 -0.614 0.000 3.087 442 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 442 V C -1.524 174.175 176.094 -0.659 0.000 1.187 442 V CA -0.747 61.171 62.300 -0.636 0.000 0.999 442 V CB 2.191 33.543 31.823 -0.785 0.000 1.049 442 V HN 0.860 nan 8.190 nan 0.000 0.431 443 L N 3.481 124.492 121.223 -0.353 0.000 2.438 443 L HA 0.663 5.003 4.340 -0.000 0.000 0.270 443 L C -1.321 175.530 176.870 -0.031 0.000 0.972 443 L CA -0.188 54.573 54.840 -0.132 0.000 0.831 443 L CB 1.740 43.763 42.059 -0.060 0.000 1.273 443 L HN 0.568 nan 8.230 nan 0.000 0.405 444 Y N 4.993 125.400 120.300 0.177 0.000 2.620 444 Y HA 0.220 4.770 4.550 -0.000 0.000 0.330 444 Y C 0.470 176.433 175.900 0.106 0.000 1.186 444 Y CA 0.284 58.486 58.100 0.170 0.000 1.467 444 Y CB 0.197 38.737 38.460 0.133 0.000 1.262 444 Y HN 0.417 nan 8.280 nan 0.000 0.550 445 I N 4.774 125.517 120.570 0.288 0.000 2.416 445 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 445 I C 0.054 176.399 176.117 0.381 0.000 1.051 445 I CA 0.229 61.625 61.300 0.159 0.000 1.375 445 I CB 0.333 38.238 38.000 -0.159 0.000 1.407 445 I HN 0.699 nan 8.210 nan 0.000 0.516 446 E N 3.908 124.295 120.200 0.312 0.000 2.430 446 E HA 0.405 4.755 4.350 -0.000 0.000 0.279 446 E C 0.481 177.282 176.600 0.335 0.000 1.003 446 E CA -0.782 55.855 56.400 0.395 0.000 0.801 446 E CB 0.966 30.830 29.700 0.273 0.000 1.313 446 E HN 0.456 nan 8.360 nan 0.000 0.459 447 G N -0.063 108.985 108.800 0.413 0.000 2.476 447 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 447 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 447 G C 0.797 175.776 174.900 0.133 0.000 1.164 447 G CA 1.767 47.015 45.100 0.247 0.000 0.768 447 G HN 0.884 nan 8.290 nan 0.000 0.560 451 P HA 0.163 nan 4.420 nan 0.000 0.245 451 P C 0.209 177.489 177.300 -0.033 0.000 1.212 451 P CA 0.720 63.761 63.100 -0.099 0.000 0.774 451 P CB 0.141 31.801 31.700 -0.067 0.000 0.999 455 G N 1.438 110.207 108.800 -0.052 0.000 2.355 455 G HA2 0.478 4.438 3.960 -0.000 0.000 0.276 455 G HA3 0.478 4.438 3.960 -0.000 0.000 0.276 455 G C -0.242 174.583 174.900 -0.124 0.000 1.198 455 G CA -0.530 44.496 45.100 -0.123 0.000 0.876 455 G HN 0.465 nan 8.290 nan 0.000 0.478 456 F N 1.158 121.001 119.950 -0.179 0.000 2.459 456 F HA 0.556 5.083 4.527 -0.000 0.000 0.346 456 F C 0.524 176.202 175.800 -0.203 0.000 1.128 456 F CA -1.052 56.843 58.000 -0.174 0.000 1.268 456 F CB 0.494 39.383 39.000 -0.184 0.000 1.161 456 F HN 0.263 nan 8.300 nan 0.000 0.583 457 T N 3.696 118.178 114.554 -0.120 0.000 2.832 457 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 457 T C 0.106 174.682 174.700 -0.207 0.000 0.968 457 T CA -0.235 61.750 62.100 -0.191 0.000 1.107 457 T CB 0.968 69.791 68.868 -0.076 0.000 0.916 457 T HN 0.743 nan 8.240 nan 0.000 0.517 458 V N 0.684 120.427 119.914 -0.285 0.000 3.119 458 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 458 V C -0.384 175.643 176.094 -0.113 0.000 1.259 458 V CA -1.155 61.026 62.300 -0.199 0.000 1.067 458 V CB 1.937 33.521 31.823 -0.399 0.000 1.123 458 V HN 0.840 nan 8.190 nan 0.000 0.463 459 S N -0.116 115.560 115.700 -0.040 0.000 2.482 459 S HA 0.575 5.045 4.470 -0.000 0.000 0.303 459 S C 0.556 175.129 174.600 -0.046 0.000 1.091 459 S CA -0.559 57.625 58.200 -0.027 0.000 1.057 459 S CB 1.391 64.601 63.200 0.018 0.000 1.031 459 S HN 0.875 nan 8.310 nan 0.000 0.485 460 L N 2.732 123.928 121.223 -0.046 0.000 2.085 460 L HA -0.185 4.155 4.340 -0.000 0.000 0.218 460 L C 3.145 180.032 176.870 0.028 0.000 1.080 460 L CA 2.900 57.717 54.840 -0.038 0.000 0.776 460 L CB -1.272 40.875 42.059 0.147 0.000 0.891 460 L HN 0.983 nan 8.230 nan 0.000 0.437 461 K N -0.874 119.572 120.400 0.076 0.000 2.211 461 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 461 K C 2.114 178.777 176.600 0.105 0.000 1.047 461 K CA 1.648 57.998 56.287 0.106 0.000 0.935 461 K CB -1.315 31.237 32.500 0.085 0.000 0.728 461 K HN 0.659 nan 8.250 nan 0.000 0.452 462 S N -0.558 115.191 115.700 0.082 0.000 2.575 462 S HA 0.275 4.745 4.470 -0.000 0.000 0.215 462 S C 0.483 175.188 174.600 0.176 0.000 0.966 462 S CA -0.510 57.765 58.200 0.126 0.000 0.911 462 S CB -0.405 62.868 63.200 0.121 0.000 0.780 462 S HN 0.380 nan 8.310 nan 0.000 0.514 463 L N 2.264 123.503 121.223 0.026 0.000 2.275 463 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 463 L C 0.094 177.027 176.870 0.104 0.000 1.046 463 L CA -0.582 54.219 54.840 -0.065 0.000 0.805 463 L CB 1.265 42.877 42.059 -0.744 0.000 1.193 463 L HN 0.029 nan 8.230 nan 0.000 0.426 464 K N 1.849 122.395 120.400 0.244 0.000 2.130 464 K HA 0.374 4.694 4.320 -0.000 0.000 0.268 464 K C -0.619 176.221 176.600 0.401 0.000 0.983 464 K CA -0.915 55.534 56.287 0.270 0.000 0.893 464 K CB 1.316 33.866 32.500 0.082 0.000 1.066 464 K HN 0.464 nan 8.250 nan 0.000 0.450 465 H N 0.856 120.217 119.070 0.484 0.000 2.790 465 H HA -0.071 4.485 4.556 -0.000 0.000 0.358 465 H C 0.858 176.478 175.328 0.487 0.000 1.103 465 H CA 0.139 56.455 56.048 0.447 0.000 1.426 465 H CB 0.375 30.296 29.762 0.265 0.000 1.424 465 H HN 0.567 nan 8.280 nan 0.000 0.599 466 F N 1.279 121.443 119.950 0.357 0.000 2.126 466 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 466 F C 1.024 177.059 175.800 0.391 0.000 1.096 466 F CA 1.452 59.587 58.000 0.226 0.000 1.255 466 F CB 0.208 39.170 39.000 -0.063 0.000 0.997 466 F HN 0.579 nan 8.300 nan 0.000 0.479 467 D N 0.969 121.516 120.400 0.245 0.000 3.072 467 D HA 0.123 4.763 4.640 -0.000 0.000 0.250 467 D C 0.365 176.707 176.300 0.070 0.000 1.304 467 D CA 0.148 54.191 54.000 0.072 0.000 0.861 467 D CB -0.561 40.304 40.800 0.109 0.000 1.062 467 D HN 0.189 nan 8.370 nan 0.000 0.481 468 C N -1.828 117.528 119.300 0.092 0.000 2.470 468 C HA 0.586 5.046 4.460 -0.000 0.000 0.350 468 C C 2.205 177.167 174.990 -0.046 0.000 1.341 468 C CA -0.482 58.560 59.018 0.040 0.000 2.440 468 C CB 0.836 28.606 27.740 0.050 0.000 2.295 468 C HN 0.357 nan 8.230 nan 0.000 0.645 469 K N -0.277 120.088 120.400 -0.057 0.000 2.152 469 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 469 K C 1.482 178.006 176.600 -0.126 0.000 1.048 469 K CA 2.354 58.594 56.287 -0.078 0.000 0.933 469 K CB -1.019 31.444 32.500 -0.063 0.000 0.721 469 K HN 0.890 nan 8.250 nan 0.000 0.447 470 E N 0.084 120.175 120.200 -0.180 0.000 2.478 470 E HA -0.015 4.335 4.350 -0.000 0.000 0.198 470 E C 1.731 178.123 176.600 -0.346 0.000 1.046 470 E CA 0.689 56.928 56.400 -0.268 0.000 0.870 470 E CB 0.078 29.561 29.700 -0.362 0.000 0.818 470 E HN 0.700 nan 8.360 nan 0.000 0.527 471 K N 0.726 120.950 120.400 -0.293 0.000 2.015 471 K HA -0.353 3.967 4.320 -0.000 0.000 0.216 471 K C 2.110 178.554 176.600 -0.260 0.000 1.052 471 K CA 1.822 57.927 56.287 -0.304 0.000 0.937 471 K CB -0.033 32.356 32.500 -0.184 0.000 0.719 471 K HN -0.024 nan 8.250 nan 0.000 0.446 472 Q N 0.332 120.032 119.800 -0.167 0.000 2.061 472 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 472 Q C 1.864 177.786 176.000 -0.131 0.000 0.984 472 Q CA 2.622 58.356 55.803 -0.115 0.000 0.846 472 Q CB -0.678 28.011 28.738 -0.081 0.000 0.902 472 Q HN 0.481 nan 8.270 nan 0.000 0.421 473 T N 0.841 115.296 114.554 -0.165 0.000 2.684 473 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 473 T C 1.775 176.352 174.700 -0.205 0.000 1.036 473 T CA 1.563 63.566 62.100 -0.160 0.000 1.148 473 T CB -0.357 68.411 68.868 -0.167 0.000 0.863 473 T HN 0.239 nan 8.240 nan 0.000 0.436 474 L N 0.101 121.097 121.223 -0.379 0.000 2.083 474 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 474 L C 2.516 179.198 176.870 -0.313 0.000 1.083 474 L CA 0.999 55.516 54.840 -0.538 0.000 0.752 474 L CB -0.569 40.708 42.059 -1.304 0.000 0.899 474 L HN 0.234 nan 8.230 nan 0.000 0.433 475 L N -0.286 120.824 121.223 -0.188 0.000 2.093 475 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 475 L C 2.351 179.239 176.870 0.030 0.000 1.085 475 L CA 0.845 55.709 54.840 0.039 0.000 0.755 475 L CB -0.480 41.629 42.059 0.083 0.000 0.904 475 L HN 0.351 nan 8.230 nan 0.000 0.435 476 N N -0.311 118.383 118.700 -0.010 0.000 2.120 476 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 476 N C 1.792 177.325 175.510 0.039 0.000 1.024 476 N CA 1.039 54.095 53.050 0.010 0.000 0.852 476 N CB -0.272 38.208 38.487 -0.012 0.000 1.003 476 N HN 0.414 nan 8.380 nan 0.000 0.424 477 Q N 0.413 120.231 119.800 0.031 0.000 2.135 477 Q HA -0.017 4.323 4.340 -0.000 0.000 0.204 477 Q C 1.920 178.019 176.000 0.165 0.000 0.981 477 Q CA 1.481 57.330 55.803 0.077 0.000 0.856 477 Q CB -0.179 28.597 28.738 0.064 0.000 0.902 477 Q HN 0.421 nan 8.270 nan 0.000 0.425 478 A N 1.078 124.015 122.820 0.194 0.000 2.014 478 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 478 A C 1.864 179.642 177.584 0.323 0.000 1.163 478 A CA 0.739 52.972 52.037 0.325 0.000 0.652 478 A CB -0.212 18.929 19.000 0.235 0.000 0.808 478 A HN 0.191 nan 8.150 nan 0.000 0.449 479 R N -0.312 120.293 120.500 0.175 0.000 2.307 479 R HA -0.001 4.339 4.340 -0.000 0.000 0.199 479 R C 1.512 177.864 176.300 0.087 0.000 1.000 479 R CA 0.678 56.851 56.100 0.122 0.000 1.023 479 R CB -0.100 30.238 30.300 0.063 0.000 0.908 479 R HN 0.673 nan 8.270 nan 0.000 0.473 480 E N 0.880 121.141 120.200 0.102 0.000 2.017 480 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 480 E C 0.787 177.367 176.600 -0.034 0.000 0.997 480 E CA 1.406 57.830 56.400 0.040 0.000 0.804 480 E CB 0.166 29.898 29.700 0.053 0.000 0.757 480 E HN 0.323 nan 8.360 nan 0.000 0.448 481 D N -1.511 118.839 120.400 -0.082 0.000 2.433 481 D HA 0.060 4.700 4.640 -0.000 0.000 0.211 481 D C -0.234 175.664 176.300 -0.671 0.000 1.114 481 D CA 0.169 53.910 54.000 -0.432 0.000 0.837 481 D CB 0.614 41.012 40.800 -0.670 0.000 0.984 481 D HN 0.123 nan 8.370 nan 0.000 0.505 482 F N 0.807 120.808 119.950 0.086 0.000 2.688 482 F HA 0.235 4.762 4.527 -0.000 0.000 0.376 482 F C 1.320 177.153 175.800 0.056 0.000 1.428 482 F CA -0.742 57.327 58.000 0.114 0.000 1.156 482 F CB 0.076 39.256 39.000 0.301 0.000 1.141 482 F HN -0.308 nan 8.300 nan 0.000 0.521 483 N N 0.992 119.737 118.700 0.075 0.000 2.058 483 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 483 N C 1.964 177.409 175.510 -0.108 0.000 1.037 483 N CA 1.827 54.879 53.050 0.003 0.000 0.848 483 N CB 0.053 38.522 38.487 -0.029 0.000 1.021 483 N HN 0.499 nan 8.380 nan 0.000 0.422 484 Q N -0.634 119.028 119.800 -0.230 0.000 2.170 484 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 484 Q C 0.644 176.047 176.000 -0.996 0.000 0.976 484 Q CA 1.953 57.406 55.803 -0.584 0.000 0.858 484 Q CB 0.005 28.390 28.738 -0.588 0.000 0.907 484 Q HN 0.541 nan 8.270 nan 0.000 0.433 485 D N -0.221 119.924 120.400 -0.425 0.000 2.149 485 D HA -0.099 4.541 4.640 -0.000 0.000 0.206 485 D C 1.539 177.965 176.300 0.210 0.000 0.967 485 D CA 0.582 54.558 54.000 -0.040 0.000 0.848 485 D CB -0.012 41.038 40.800 0.417 0.000 0.998 485 D HN 0.138 nan 8.370 nan 0.000 0.474 486 I N 1.244 121.920 120.570 0.177 0.000 2.361 486 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 486 I C 2.161 178.268 176.117 -0.017 0.000 1.133 486 I CA 1.148 62.416 61.300 -0.054 0.000 1.413 486 I CB -0.699 37.242 38.000 -0.099 0.000 1.073 486 I HN 0.063 nan 8.210 nan 0.000 0.424 487 G N -0.206 108.560 108.800 -0.057 0.000 2.446 487 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 487 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 487 G C 1.363 176.340 174.900 0.127 0.000 1.168 487 G CA 0.792 45.873 45.100 -0.031 0.000 0.771 487 G HN 0.413 nan 8.290 nan 0.000 0.551 488 W N 0.495 121.881 121.300 0.142 0.000 2.363 488 W HA -0.037 4.623 4.660 -0.000 0.000 0.296 488 W C 2.745 179.359 176.519 0.158 0.000 1.212 488 W CA 0.199 57.637 57.345 0.155 0.000 1.260 488 W CB -1.562 28.006 29.460 0.180 0.000 1.131 488 W HN 0.209 nan 8.180 nan 0.000 0.530 489 C N -0.258 119.239 119.300 0.328 0.000 2.413 489 C HA -0.189 4.271 4.460 -0.000 0.000 0.278 489 C C 2.857 177.918 174.990 0.119 0.000 1.224 489 C CA 1.165 60.278 59.018 0.157 0.000 1.732 489 C CB -1.364 26.332 27.740 -0.073 0.000 2.050 489 C HN 0.100 nan 8.230 nan 0.000 0.463 490 V N 1.030 121.005 119.914 0.101 0.000 2.392 490 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 490 V C 2.474 178.655 176.094 0.145 0.000 1.059 490 V CA 2.358 64.725 62.300 0.112 0.000 1.051 490 V CB -0.829 31.057 31.823 0.104 0.000 0.658 490 V HN 0.588 nan 8.190 nan 0.000 0.455 491 S N 0.149 115.961 115.700 0.187 0.000 2.353 491 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 491 S C 1.887 176.622 174.600 0.224 0.000 1.035 491 S CA 1.788 60.108 58.200 0.201 0.000 1.025 491 S CB -0.393 62.952 63.200 0.241 0.000 0.902 491 S HN 0.458 nan 8.310 nan 0.000 0.440 492 L N 1.017 122.417 121.223 0.295 0.000 2.005 492 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 492 L C 2.296 179.384 176.870 0.363 0.000 1.072 492 L CA 1.224 56.319 54.840 0.426 0.000 0.744 492 L CB -0.584 41.847 42.059 0.619 0.000 0.895 492 L HN 0.281 nan 8.230 nan 0.000 0.433 493 I N -0.737 119.996 120.570 0.272 0.000 2.264 493 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 493 I C 2.442 178.625 176.117 0.109 0.000 1.111 493 I CA 1.561 62.941 61.300 0.133 0.000 1.382 493 I CB -0.634 37.261 38.000 -0.174 0.000 1.060 493 I HN 0.310 nan 8.210 nan 0.000 0.418 494 T N -0.435 114.179 114.554 0.100 0.000 2.812 494 T HA -0.189 4.161 4.350 -0.000 0.000 0.264 494 T C 1.564 176.282 174.700 0.031 0.000 1.042 494 T CA 1.699 63.843 62.100 0.072 0.000 1.140 494 T CB -0.291 68.630 68.868 0.089 0.000 0.870 494 T HN 0.354 nan 8.240 nan 0.000 0.445 495 D N -0.056 120.375 120.400 0.052 0.000 2.117 495 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 495 D C 1.800 178.006 176.300 -0.157 0.000 0.987 495 D CA 0.804 54.821 54.000 0.030 0.000 0.829 495 D CB -0.196 40.709 40.800 0.175 0.000 0.961 495 D HN 0.403 nan 8.370 nan 0.000 0.460 496 Y N 1.422 121.357 120.300 -0.608 0.000 2.128 496 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 496 Y C 2.034 177.755 175.900 -0.298 0.000 1.154 496 Y CA 1.751 59.317 58.100 -0.890 0.000 1.149 496 Y CB -0.291 37.607 38.460 -0.937 0.000 0.976 496 Y HN -0.118 nan 8.280 nan 0.000 0.505 497 R N -0.622 119.669 120.500 -0.349 0.000 2.193 497 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 497 R C 2.183 178.371 176.300 -0.187 0.000 1.110 497 R CA 1.202 57.112 56.100 -0.316 0.000 0.988 497 R CB -0.450 29.773 30.300 -0.128 0.000 0.871 497 R HN 0.297 nan 8.270 nan 0.000 0.458 498 V N 1.070 120.912 119.914 -0.119 0.000 2.323 498 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 498 V C 2.345 178.412 176.094 -0.045 0.000 1.041 498 V CA 1.559 63.827 62.300 -0.054 0.000 1.025 498 V CB -0.357 31.460 31.823 -0.011 0.000 0.656 498 V HN 0.251 nan 8.190 nan 0.000 0.451 499 R N -0.344 120.126 120.500 -0.050 0.000 2.096 499 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 499 R C 2.127 178.457 176.300 0.050 0.000 1.139 499 R CA 1.332 57.452 56.100 0.033 0.000 0.952 499 R CB -1.278 29.057 30.300 0.059 0.000 0.854 499 R HN 0.330 nan 8.270 nan 0.000 0.436 500 L N 0.334 121.519 121.223 -0.064 0.000 1.976 500 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 500 L C 2.349 179.196 176.870 -0.039 0.000 1.071 500 L CA 2.319 57.120 54.840 -0.064 0.000 0.746 500 L CB -1.444 40.447 42.059 -0.280 0.000 0.890 500 L HN 0.309 nan 8.230 nan 0.000 0.432 501 G N -2.231 106.532 108.800 -0.062 0.000 2.403 501 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 501 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 501 G C 1.223 176.117 174.900 -0.010 0.000 1.154 501 G CA 0.802 45.881 45.100 -0.034 0.000 0.784 501 G HN 0.514 nan 8.290 nan 0.000 0.538 502 C N 1.133 120.432 119.300 -0.001 0.000 2.454 502 C HA 0.524 4.984 4.460 -0.000 0.000 0.321 502 C C 2.163 177.169 174.990 0.026 0.000 1.299 502 C CA -0.345 58.681 59.018 0.013 0.000 1.683 502 C CB -1.235 26.515 27.740 0.016 0.000 1.772 502 C HN 0.760 nan 8.230 nan 0.000 0.596 503 G N 1.574 110.391 108.800 0.028 0.000 2.257 503 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.267 503 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.267 503 G C 1.299 176.237 174.900 0.064 0.000 0.984 503 G CA 1.093 46.214 45.100 0.036 0.000 0.626 503 G HN 0.740 nan 8.290 nan 0.000 0.540 504 S N -1.145 114.609 115.700 0.089 0.000 2.537 504 S HA 0.374 4.844 4.470 -0.000 0.000 0.240 504 S C 0.529 175.270 174.600 0.236 0.000 0.981 504 S CA 1.376 59.652 58.200 0.127 0.000 0.948 504 S CB -0.137 63.131 63.200 0.114 0.000 0.759 504 S HN 1.532 nan 8.310 nan 0.000 0.531 505 F N -1.900 118.071 119.950 0.035 0.000 2.725 505 F HA 0.576 5.104 4.527 -0.000 0.000 0.309 505 F C -0.185 175.644 175.800 0.049 0.000 1.132 505 F CA -0.174 57.864 58.000 0.063 0.000 0.957 505 F CB 0.600 39.671 39.000 0.120 0.000 1.286 505 F HN -0.149 nan 8.300 nan 0.000 0.440 506 A N 2.195 124.700 122.820 -0.526 0.000 2.530 506 A HA 0.556 4.876 4.320 -0.000 0.000 0.214 506 A C 0.734 178.169 177.584 -0.248 0.000 1.352 506 A CA 0.393 52.275 52.037 -0.259 0.000 1.035 506 A CB -0.443 18.448 19.000 -0.182 0.000 1.296 506 A HN 1.091 nan 8.150 nan 0.000 0.563 507 G N 0.596 108.997 108.800 -0.665 0.000 2.468 507 G HA2 0.401 4.361 3.960 -0.000 0.000 0.264 507 G HA3 0.401 4.361 3.960 -0.000 0.000 0.264 507 G C 0.526 175.681 174.900 0.424 0.000 1.460 507 G CA 0.562 45.610 45.100 -0.086 0.000 1.060 507 G HN 0.887 nan 8.290 nan 0.000 0.543 508 S N -1.741 114.176 115.700 0.361 0.000 2.687 508 S HA 0.353 4.823 4.470 -0.000 0.000 0.283 508 S C 0.966 175.630 174.600 0.106 0.000 1.170 508 S CA -0.389 57.988 58.200 0.295 0.000 1.008 508 S CB 1.350 64.652 63.200 0.170 0.000 1.026 508 S HN 0.508 nan 8.310 nan 0.000 0.541 509 F N 1.242 120.961 119.950 -0.384 0.000 2.087 509 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 509 F C 1.754 177.420 175.800 -0.224 0.000 1.100 509 F CA 1.802 59.308 58.000 -0.823 0.000 1.226 509 F CB -0.553 38.079 39.000 -0.614 0.000 0.983 509 F HN 0.593 nan 8.300 nan 0.000 0.479 510 L N -0.173 121.049 121.223 -0.002 0.000 2.046 510 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 510 L C 2.387 179.247 176.870 -0.018 0.000 1.077 510 L CA 1.806 56.643 54.840 -0.005 0.000 0.747 510 L CB -0.899 41.194 42.059 0.056 0.000 0.896 510 L HN 0.164 nan 8.230 nan 0.000 0.432 511 E N -0.695 119.544 120.200 0.064 0.000 2.118 511 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 511 E C 1.999 178.676 176.600 0.129 0.000 0.992 511 E CA 1.571 58.067 56.400 0.160 0.000 0.804 511 E CB -0.253 29.620 29.700 0.289 0.000 0.741 511 E HN 0.458 nan 8.360 nan 0.000 0.458 512 Y N 0.192 120.385 120.300 -0.179 0.000 2.081 512 Y HA -0.362 4.188 4.550 -0.000 0.000 0.280 512 Y C 2.107 177.753 175.900 -0.423 0.000 1.163 512 Y CA 1.961 59.727 58.100 -0.556 0.000 1.135 512 Y CB -0.596 37.400 38.460 -0.774 0.000 0.970 512 Y HN 0.102 nan 8.280 nan 0.000 0.498 513 Y N 0.269 120.179 120.300 -0.651 0.000 2.333 513 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 513 Y C 2.366 178.042 175.900 -0.375 0.000 1.144 513 Y CA 1.439 59.187 58.100 -0.588 0.000 1.228 513 Y CB -0.410 37.807 38.460 -0.406 0.000 0.985 513 Y HN 0.261 nan 8.280 nan 0.000 0.542 514 A N -0.025 122.738 122.820 -0.095 0.000 2.030 514 A HA 0.397 4.717 4.320 -0.000 0.000 0.215 514 A C 1.444 178.964 177.584 -0.107 0.000 1.164 514 A CA 0.446 52.454 52.037 -0.049 0.000 0.697 514 A CB -0.924 18.090 19.000 0.024 0.000 0.827 514 A HN 0.348 nan 8.150 nan 0.000 0.457 515 A N -0.205 122.533 122.820 -0.137 0.000 2.366 515 A HA 0.313 4.633 4.320 -0.000 0.000 0.249 515 A C 0.869 178.359 177.584 -0.157 0.000 1.084 515 A CA 0.181 52.165 52.037 -0.088 0.000 0.794 515 A CB 0.106 19.112 19.000 0.011 0.000 1.034 515 A HN 0.251 nan 8.150 nan 0.000 0.491 516 D N 0.287 120.644 120.400 -0.072 0.000 2.351 516 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 516 D C 1.591 177.849 176.300 -0.070 0.000 0.968 516 D CA 1.514 55.481 54.000 -0.054 0.000 0.899 516 D CB -0.040 40.735 40.800 -0.042 0.000 0.907 516 D HN 0.616 nan 8.370 nan 0.000 0.514 517 I N -2.013 118.487 120.570 -0.116 0.000 3.059 517 I HA -0.060 4.110 4.170 -0.000 0.000 0.270 517 I C 1.696 177.692 176.117 -0.203 0.000 1.238 517 I CA 0.325 61.563 61.300 -0.104 0.000 1.478 517 I CB -0.144 37.823 38.000 -0.056 0.000 1.097 517 I HN -0.192 nan 8.210 nan 0.000 0.455 518 S N 0.507 115.922 115.700 -0.474 0.000 2.461 518 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 518 S C 1.751 176.163 174.600 -0.312 0.000 1.005 518 S CA 0.571 58.373 58.200 -0.665 0.000 0.942 518 S CB -0.764 61.771 63.200 -1.109 0.000 0.776 518 S HN 0.604 nan 8.310 nan 0.000 0.514 519 Y N 4.199 124.310 120.300 -0.315 0.000 1.997 519 Y HA -0.260 4.290 4.550 -0.000 0.000 0.265 519 Y C -0.718 175.087 175.900 -0.159 0.000 1.193 519 Y CA 2.651 60.617 58.100 -0.223 0.000 1.106 519 Y CB -1.385 36.980 38.460 -0.159 0.000 0.940 519 Y HN 0.214 nan 8.280 nan 0.000 0.494 520 P HA -0.184 nan 4.420 nan 0.000 0.222 520 P C 1.419 178.724 177.300 0.009 0.000 1.142 520 P CA 1.974 65.147 63.100 0.122 0.000 0.788 520 P CB -0.028 31.731 31.700 0.099 0.000 0.767 521 V N -0.266 119.621 119.914 -0.045 0.000 2.788 521 V HA 0.057 4.177 4.120 -0.000 0.000 0.241 521 V C 2.777 178.798 176.094 -0.122 0.000 1.083 521 V CA 0.812 63.096 62.300 -0.026 0.000 1.103 521 V CB -0.617 31.244 31.823 0.064 0.000 0.800 521 V HN -0.030 nan 8.190 nan 0.000 0.476 522 R N 0.165 120.510 120.500 -0.257 0.000 2.127 522 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 522 R C 2.363 178.451 176.300 -0.353 0.000 1.134 522 R CA 1.240 57.126 56.100 -0.356 0.000 0.975 522 R CB -0.241 29.743 30.300 -0.526 0.000 0.865 522 R HN 0.364 nan 8.270 nan 0.000 0.447 523 K N 0.621 120.794 120.400 -0.379 0.000 1.985 523 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 523 K C 2.278 178.767 176.600 -0.184 0.000 1.047 523 K CA 2.012 58.103 56.287 -0.327 0.000 0.932 523 K CB -0.208 32.127 32.500 -0.276 0.000 0.716 523 K HN 0.201 nan 8.250 nan 0.000 0.439 524 S N 1.086 116.724 115.700 -0.105 0.000 2.372 524 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 524 S C 2.145 176.701 174.600 -0.074 0.000 1.044 524 S CA 1.586 59.766 58.200 -0.034 0.000 1.050 524 S CB -0.786 62.436 63.200 0.037 0.000 0.901 524 S HN 0.296 nan 8.310 nan 0.000 0.447 525 I N 1.736 122.193 120.570 -0.189 0.000 2.060 525 I HA -0.208 3.962 4.170 -0.000 0.000 0.233 525 I C 3.191 178.996 176.117 -0.519 0.000 1.054 525 I CA 1.748 62.737 61.300 -0.518 0.000 1.318 525 I CB -0.628 36.996 38.000 -0.627 0.000 1.054 525 I HN 0.309 nan 8.210 nan 0.000 0.395 526 Q N 0.602 120.161 119.800 -0.401 0.000 2.156 526 Q HA -0.330 4.010 4.340 -0.000 0.000 0.211 526 Q C 2.171 178.047 176.000 -0.208 0.000 0.995 526 Q CA 2.638 58.257 55.803 -0.306 0.000 0.877 526 Q CB -0.521 28.065 28.738 -0.252 0.000 0.920 526 Q HN 0.722 nan 8.270 nan 0.000 0.416 527 Q N 0.093 119.800 119.800 -0.156 0.000 2.123 527 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 527 Q C 1.719 177.704 176.000 -0.025 0.000 0.966 527 Q CA 1.892 57.650 55.803 -0.076 0.000 0.845 527 Q CB -0.972 27.735 28.738 -0.052 0.000 0.907 527 Q HN 0.426 nan 8.270 nan 0.000 0.439 528 D N 1.393 121.789 120.400 -0.005 0.000 2.228 528 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 528 D C 1.523 177.934 176.300 0.185 0.000 0.988 528 D CA 1.419 55.507 54.000 0.147 0.000 0.864 528 D CB -0.638 40.378 40.800 0.359 0.000 0.928 528 D HN 0.215 nan 8.370 nan 0.000 0.469 529 V N -0.047 119.907 119.914 0.067 0.000 3.199 529 V HA 0.308 4.428 4.120 -0.000 0.000 0.327 529 V C -0.167 175.957 176.094 0.049 0.000 1.237 529 V CA 0.497 62.841 62.300 0.073 0.000 1.415 529 V CB -1.467 30.336 31.823 -0.033 0.000 1.084 529 V HN 0.425 nan 8.190 nan 0.000 0.416 530 L N 0.000 121.263 121.223 0.066 0.000 2.949 530 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 530 L CA 0.000 54.867 54.840 0.044 0.000 0.813 530 L CB 0.000 42.071 42.059 0.020 0.000 0.961 530 L HN 0.000 nan 8.230 nan 0.000 0.502