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 3ny7_1_A DATA FIRST_RESID 433 DATA SEQUENCE GSHMTRLAPV VVDVPDDVLV LRVIGPLFFA AAEGLFTDLE SRLEGKRIVI DATA SEQUENCE LKWDAVPVLD AGGLDAFQRF VKRLPEGCEL RVCNVEFQPL RTMARAGIQP DATA SEQUENCE IPGRLAFFPN RRAAMADL 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 433 G HA2 0.000 nan 3.960 nan 0.000 0.244 433 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 433 G C 0.000 174.828 174.900 -0.120 0.000 0.946 433 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 434 S N 0.919 116.581 115.700 -0.063 0.000 2.577 434 S HA 0.188 4.657 4.470 -0.001 0.000 0.219 434 S C 1.207 175.875 174.600 0.114 0.000 0.962 434 S CA 0.231 58.459 58.200 0.047 0.000 0.921 434 S CB -0.471 62.744 63.200 0.025 0.000 0.789 434 S HN 0.855 nan 8.310 nan 0.000 0.497 435 H N -0.198 118.855 119.070 -0.029 0.000 2.791 435 H HA -0.165 4.390 4.556 -0.001 0.000 0.302 435 H C 0.897 176.199 175.328 -0.044 0.000 1.198 435 H CA 1.213 57.237 56.048 -0.041 0.000 1.145 435 H CB -1.887 27.852 29.762 -0.038 0.000 1.385 435 H HN 0.444 nan 8.280 nan 0.000 0.409 436 M N -1.214 118.397 119.600 0.018 0.000 2.506 436 M HA 0.006 4.485 4.480 -0.001 0.000 0.260 436 M C 0.461 176.743 176.300 -0.030 0.000 1.104 436 M CA 0.917 56.219 55.300 0.004 0.000 1.112 436 M CB 0.491 33.094 32.600 0.005 0.000 1.401 436 M HN 0.156 nan 8.290 nan 0.000 0.473 437 T N 3.495 118.013 114.554 -0.061 0.000 2.744 437 T HA 0.483 4.832 4.350 -0.001 0.000 0.291 437 T C -0.158 174.469 174.700 -0.121 0.000 0.957 437 T CA -0.598 61.432 62.100 -0.117 0.000 1.002 437 T CB 0.543 69.314 68.868 -0.163 0.000 0.919 437 T HN 0.407 nan 8.240 nan 0.000 0.468 438 R N 2.450 122.875 120.500 -0.124 0.000 2.764 438 R HA 0.608 4.947 4.340 -0.001 0.000 0.270 438 R C -1.683 174.551 176.300 -0.109 0.000 1.014 438 R CA -1.113 54.931 56.100 -0.094 0.000 0.904 438 R CB 1.085 31.360 30.300 -0.042 0.000 1.236 438 R HN 0.360 nan 8.270 nan 0.000 0.466 439 L N 1.431 122.601 121.223 -0.088 0.000 2.292 439 L HA 0.666 5.005 4.340 -0.001 0.000 0.284 439 L C -0.128 176.720 176.870 -0.036 0.000 1.065 439 L CA -0.676 54.124 54.840 -0.066 0.000 0.806 439 L CB 1.671 43.696 42.059 -0.057 0.000 1.175 439 L HN 0.852 nan 8.230 nan 0.000 0.431 440 A N 5.127 127.934 122.820 -0.022 0.000 2.355 440 A HA 0.828 5.147 4.320 -0.001 0.000 0.317 440 A C -2.598 174.987 177.584 0.001 0.000 1.094 440 A CA -1.728 50.302 52.037 -0.011 0.000 0.764 440 A CB 1.151 20.145 19.000 -0.011 0.000 1.230 440 A HN 0.391 nan 8.150 nan 0.000 0.448 441 P HA 0.293 nan 4.420 nan 0.000 0.269 441 P C -0.759 176.546 177.300 0.008 0.000 1.209 441 P CA -0.010 63.094 63.100 0.006 0.000 0.776 441 P CB 0.734 32.436 31.700 0.002 0.000 0.876 442 V N 3.562 123.483 119.914 0.011 0.000 2.487 442 V HA 0.161 4.281 4.120 -0.001 0.000 0.298 442 V C 0.025 176.122 176.094 0.006 0.000 1.028 442 V CA -0.766 61.540 62.300 0.010 0.000 0.860 442 V CB 2.133 33.964 31.823 0.014 0.000 0.991 442 V HN 0.200 nan 8.190 nan 0.000 0.427 443 V N 5.918 125.835 119.914 0.004 0.000 2.370 443 V HA 0.422 4.541 4.120 -0.001 0.000 0.257 443 V C 0.007 176.101 176.094 0.000 0.000 1.064 443 V CA 0.126 62.427 62.300 0.002 0.000 0.975 443 V CB 0.828 32.653 31.823 0.002 0.000 1.067 443 V HN 0.600 nan 8.190 nan 0.000 0.485 444 V N 4.070 123.983 119.914 -0.001 0.000 3.077 444 V HA 0.440 4.559 4.120 -0.001 0.000 0.299 444 V C -1.347 174.743 176.094 -0.006 0.000 1.276 444 V CA -0.749 61.548 62.300 -0.005 0.000 0.993 444 V CB 2.719 34.537 31.823 -0.008 0.000 1.076 444 V HN 0.752 nan 8.190 nan 0.000 0.434 445 D N 4.157 124.553 120.400 -0.008 0.000 2.339 445 D HA 0.487 5.126 4.640 -0.001 0.000 0.256 445 D C -0.123 176.170 176.300 -0.011 0.000 1.214 445 D CA 0.588 54.583 54.000 -0.008 0.000 0.877 445 D CB 1.427 42.223 40.800 -0.007 0.000 1.111 445 D HN 0.753 nan 8.370 nan 0.000 0.478 446 V N 0.765 120.674 119.914 -0.010 0.000 3.078 446 V HA 0.677 4.796 4.120 -0.001 0.000 0.311 446 V C -2.641 173.448 176.094 -0.009 0.000 1.138 446 V CA -2.110 60.183 62.300 -0.012 0.000 1.007 446 V CB 1.352 33.167 31.823 -0.013 0.000 1.045 446 V HN 0.178 nan 8.190 nan 0.000 0.432 447 P HA 0.269 nan 4.420 nan 0.000 0.269 447 P C -0.018 177.279 177.300 -0.004 0.000 1.217 447 P CA -0.071 63.024 63.100 -0.007 0.000 0.783 447 P CB 0.405 32.100 31.700 -0.009 0.000 0.898 448 D N 0.371 120.770 120.400 -0.002 0.000 2.309 448 D HA -0.130 4.509 4.640 -0.001 0.000 0.212 448 D C 0.749 177.051 176.300 0.003 0.000 0.968 448 D CA 1.148 55.148 54.000 0.001 0.000 0.882 448 D CB -0.313 40.488 40.800 0.001 0.000 0.918 448 D HN 0.531 nan 8.370 nan 0.000 0.503 449 D N -0.045 120.355 120.400 0.001 0.000 2.358 449 D HA 0.012 4.651 4.640 -0.001 0.000 0.224 449 D C 0.028 176.330 176.300 0.003 0.000 1.123 449 D CA -0.219 53.783 54.000 0.003 0.000 0.833 449 D CB 0.057 40.857 40.800 0.000 0.000 0.946 449 D HN -0.099 nan 8.370 nan 0.000 0.505 450 V N 0.947 120.863 119.914 0.002 0.000 2.540 450 V HA 0.402 4.522 4.120 -0.001 0.000 0.302 450 V C -0.795 175.305 176.094 0.009 0.000 1.035 450 V CA -1.075 61.226 62.300 0.002 0.000 0.873 450 V CB 2.017 33.834 31.823 -0.011 0.000 0.992 450 V HN 0.114 nan 8.190 nan 0.000 0.428 451 L N 6.260 127.495 121.223 0.020 0.000 2.333 451 L HA 0.789 5.129 4.340 -0.001 0.000 0.280 451 L C -0.741 176.148 176.870 0.031 0.000 1.004 451 L CA -0.096 54.762 54.840 0.030 0.000 0.820 451 L CB 1.886 43.974 42.059 0.048 0.000 1.247 451 L HN 0.441 nan 8.230 nan 0.000 0.416 452 V N 6.666 126.595 119.914 0.025 0.000 2.407 452 V HA 0.570 4.690 4.120 -0.001 0.000 0.291 452 V C -0.280 175.835 176.094 0.035 0.000 1.018 452 V CA -0.454 61.862 62.300 0.025 0.000 0.842 452 V CB 1.445 33.272 31.823 0.007 0.000 0.996 452 V HN 0.657 nan 8.190 nan 0.000 0.426 453 L N 4.341 125.597 121.223 0.053 0.000 2.393 453 L HA 0.676 5.016 4.340 -0.001 0.000 0.260 453 L C -0.181 176.732 176.870 0.072 0.000 1.002 453 L CA -0.831 54.040 54.840 0.052 0.000 0.818 453 L CB 2.888 44.977 42.059 0.050 0.000 1.369 453 L HN 0.482 nan 8.230 nan 0.000 0.412 454 R N 0.444 120.975 120.500 0.052 0.000 2.428 454 R HA 0.620 4.960 4.340 -0.001 0.000 0.294 454 R C -1.149 175.166 176.300 0.025 0.000 1.000 454 R CA -0.714 55.424 56.100 0.064 0.000 0.960 454 R CB 2.096 32.420 30.300 0.041 0.000 1.076 454 R HN 0.274 nan 8.270 nan 0.000 0.475 455 V N 5.375 125.300 119.914 0.018 0.000 2.370 455 V HA 0.353 4.472 4.120 -0.001 0.000 0.279 455 V C 0.036 176.044 176.094 -0.144 0.000 1.029 455 V CA -0.434 61.784 62.300 -0.136 0.000 0.870 455 V CB 1.226 32.841 31.823 -0.346 0.000 0.984 455 V HN 0.589 nan 8.190 nan 0.000 0.451 456 I N 4.697 125.187 120.570 -0.133 0.000 2.355 456 I HA 0.819 4.988 4.170 -0.001 0.000 0.288 456 I C 0.607 176.646 176.117 -0.131 0.000 0.999 456 I CA -0.125 61.113 61.300 -0.104 0.000 1.163 456 I CB 1.501 39.465 38.000 -0.059 0.000 1.316 456 I HN 0.860 nan 8.210 nan 0.000 0.454 457 G N 7.032 115.748 108.800 -0.139 0.000 2.440 457 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.684 457 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.684 457 G C -3.340 171.428 174.900 -0.221 0.000 1.309 457 G CA -1.130 43.886 45.100 -0.139 0.000 0.931 457 G HN 0.385 nan 8.290 nan 0.000 0.612 458 P HA 0.398 nan 4.420 nan 0.000 0.278 458 P C 0.199 177.245 177.300 -0.424 0.000 1.238 458 P CA -0.337 62.524 63.100 -0.398 0.000 0.794 458 P CB 0.943 32.346 31.700 -0.496 0.000 0.955 459 L N 2.900 123.821 121.223 -0.505 0.000 2.783 459 L HA 0.284 4.623 4.340 -0.001 0.000 0.235 459 L C 0.200 176.918 176.870 -0.254 0.000 1.260 459 L CA -0.630 53.994 54.840 -0.360 0.000 1.184 459 L CB -0.874 40.957 42.059 -0.380 0.000 1.472 459 L HN 0.206 nan 8.230 nan 0.000 0.426 460 F N -0.420 119.507 119.950 -0.039 0.000 2.450 460 F HA 0.027 4.553 4.527 -0.001 0.000 0.339 460 F C 1.329 177.172 175.800 0.071 0.000 1.146 460 F CA -0.245 57.777 58.000 0.036 0.000 1.267 460 F CB 0.230 39.245 39.000 0.025 0.000 1.178 460 F HN 0.134 nan 8.300 nan 0.000 0.585 461 F N 2.479 122.564 119.950 0.225 0.000 2.039 461 F HA -0.393 4.134 4.527 -0.001 0.000 0.296 461 F C 2.106 177.971 175.800 0.109 0.000 1.119 461 F CA 2.442 60.529 58.000 0.145 0.000 1.211 461 F CB -0.814 38.254 39.000 0.114 0.000 0.956 461 F HN 0.423 nan 8.300 nan 0.000 0.496 462 A N 0.117 122.890 122.820 -0.078 0.000 1.877 462 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 462 A C 2.410 179.860 177.584 -0.224 0.000 1.186 462 A CA 2.147 54.034 52.037 -0.249 0.000 0.620 462 A CB -1.659 17.333 19.000 -0.013 0.000 0.822 462 A HN 0.661 nan 8.150 nan 0.000 0.443 463 A N -0.228 122.530 122.820 -0.105 0.000 1.898 463 A HA 0.189 4.508 4.320 -0.001 0.000 0.216 463 A C 2.491 179.953 177.584 -0.204 0.000 1.181 463 A CA 2.012 53.968 52.037 -0.136 0.000 0.620 463 A CB -0.967 17.993 19.000 -0.067 0.000 0.819 463 A HN 1.039 nan 8.150 nan 0.000 0.442 464 A N -0.469 122.245 122.820 -0.177 0.000 1.902 464 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 464 A C 1.950 179.472 177.584 -0.104 0.000 1.181 464 A CA 1.651 53.582 52.037 -0.176 0.000 0.623 464 A CB -0.440 18.603 19.000 0.072 0.000 0.818 464 A HN 0.449 nan 8.150 nan 0.000 0.443 465 E N -0.374 119.709 120.200 -0.196 0.000 2.070 465 E HA -0.183 4.167 4.350 -0.001 0.000 0.197 465 E C 2.181 178.722 176.600 -0.099 0.000 1.004 465 E CA 1.439 57.733 56.400 -0.176 0.000 0.805 465 E CB -0.766 28.671 29.700 -0.439 0.000 0.744 465 E HN 0.578 nan 8.360 nan 0.000 0.451 466 G N 1.122 109.829 108.800 -0.155 0.000 2.408 466 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 466 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 466 G C 1.721 176.547 174.900 -0.122 0.000 1.150 466 G CA 0.624 45.655 45.100 -0.115 0.000 0.776 466 G HN 0.249 nan 8.290 nan 0.000 0.542 467 L N -0.945 120.137 121.223 -0.234 0.000 2.027 467 L HA 0.122 4.461 4.340 -0.001 0.000 0.206 467 L C 2.520 179.175 176.870 -0.358 0.000 1.074 467 L CA 1.376 56.008 54.840 -0.348 0.000 0.745 467 L CB -0.193 41.526 42.059 -0.568 0.000 0.898 467 L HN 0.161 nan 8.230 nan 0.000 0.433 468 F N -0.389 119.457 119.950 -0.174 0.000 2.325 468 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 468 F C 2.496 178.284 175.800 -0.020 0.000 1.090 468 F CA 1.379 59.225 58.000 -0.258 0.000 1.392 468 F CB -1.226 37.639 39.000 -0.224 0.000 1.053 468 F HN 0.023 nan 8.300 nan 0.000 0.521 469 T N -0.762 113.888 114.554 0.159 0.000 2.777 469 T HA -0.200 4.150 4.350 -0.001 0.000 0.266 469 T C 1.692 176.455 174.700 0.105 0.000 1.040 469 T CA 1.663 63.847 62.100 0.139 0.000 1.141 469 T CB -0.333 68.582 68.868 0.079 0.000 0.868 469 T HN 0.183 nan 8.240 nan 0.000 0.444 470 D N 0.995 121.422 120.400 0.045 0.000 2.104 470 D HA -0.088 4.551 4.640 -0.001 0.000 0.194 470 D C 2.064 178.403 176.300 0.064 0.000 0.994 470 D CA 0.725 54.745 54.000 0.034 0.000 0.830 470 D CB -0.470 40.325 40.800 -0.009 0.000 0.959 470 D HN 0.162 nan 8.370 nan 0.000 0.452 471 L N 1.238 122.496 121.223 0.058 0.000 2.079 471 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 471 L C 2.019 179.050 176.870 0.268 0.000 1.081 471 L CA 1.778 56.692 54.840 0.122 0.000 0.752 471 L CB -0.692 41.379 42.059 0.021 0.000 0.896 471 L HN 0.102 nan 8.230 nan 0.000 0.433 472 E N -1.069 119.338 120.200 0.345 0.000 2.265 472 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 472 E C 2.012 178.705 176.600 0.155 0.000 0.996 472 E CA 1.167 57.746 56.400 0.299 0.000 0.832 472 E CB -0.115 29.741 29.700 0.261 0.000 0.756 472 E HN 0.705 nan 8.360 nan 0.000 0.491 473 S N 0.126 115.900 115.700 0.123 0.000 2.603 473 S HA 0.040 4.510 4.470 -0.001 0.000 0.220 473 S C 1.442 176.082 174.600 0.068 0.000 0.967 473 S CA -0.020 58.227 58.200 0.078 0.000 0.920 473 S CB 0.106 63.342 63.200 0.060 0.000 0.773 473 S HN 0.144 nan 8.310 nan 0.000 0.529 474 R N 0.275 120.827 120.500 0.086 0.000 2.432 474 R HA 0.428 4.768 4.340 -0.001 0.000 0.260 474 R C 0.793 177.136 176.300 0.071 0.000 0.935 474 R CA -0.053 56.089 56.100 0.070 0.000 1.080 474 R CB 0.007 30.350 30.300 0.071 0.000 1.155 474 R HN 0.385 nan 8.270 nan 0.000 0.531 475 L N 0.555 121.823 121.223 0.075 0.000 2.607 475 L HA 0.148 4.487 4.340 -0.001 0.000 0.228 475 L C 0.777 177.667 176.870 0.033 0.000 1.123 475 L CA 0.100 54.977 54.840 0.062 0.000 0.890 475 L CB -0.022 42.074 42.059 0.063 0.000 1.103 475 L HN 0.220 nan 8.230 nan 0.000 0.468 476 E N 1.049 121.267 120.200 0.029 0.000 2.480 476 E HA 0.096 4.445 4.350 -0.001 0.000 0.258 476 E C 1.132 177.740 176.600 0.014 0.000 0.984 476 E CA 0.769 57.179 56.400 0.017 0.000 0.930 476 E CB 0.358 30.068 29.700 0.016 0.000 0.936 476 E HN 0.333 nan 8.360 nan 0.000 0.466 477 G N 4.041 112.846 108.800 0.008 0.000 2.168 477 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.263 477 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.263 477 G C -0.223 174.681 174.900 0.007 0.000 0.977 477 G CA 0.263 45.367 45.100 0.006 0.000 0.659 477 G HN 0.433 nan 8.290 nan 0.000 0.533 478 K N -0.047 120.359 120.400 0.011 0.000 2.213 478 K HA 0.446 4.766 4.320 -0.001 0.000 0.270 478 K C 1.014 177.618 176.600 0.006 0.000 1.002 478 K CA -0.715 55.580 56.287 0.013 0.000 0.868 478 K CB 1.848 34.365 32.500 0.027 0.000 1.093 478 K HN 0.319 nan 8.250 nan 0.000 0.454 479 R N 2.345 122.847 120.500 0.003 0.000 2.140 479 R HA 0.196 4.536 4.340 -0.001 0.000 0.213 479 R C 0.096 176.396 176.300 -0.001 0.000 1.059 479 R CA 0.771 56.870 56.100 -0.002 0.000 1.000 479 R CB 0.462 30.760 30.300 -0.004 0.000 0.910 479 R HN 0.556 nan 8.270 nan 0.000 0.455 480 I N 1.027 121.600 120.570 0.005 0.000 2.569 480 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 480 I C -1.325 174.806 176.117 0.023 0.000 1.088 480 I CA -1.077 60.227 61.300 0.007 0.000 1.047 480 I CB 2.713 40.706 38.000 -0.011 0.000 1.237 480 I HN -0.255 nan 8.210 nan 0.000 0.421 481 V N 6.903 126.844 119.914 0.045 0.000 2.444 481 V HA 0.486 4.605 4.120 -0.001 0.000 0.294 481 V C -0.174 175.963 176.094 0.073 0.000 1.022 481 V CA -0.423 61.924 62.300 0.078 0.000 0.850 481 V CB 1.933 33.843 31.823 0.145 0.000 0.992 481 V HN 0.456 nan 8.190 nan 0.000 0.426 482 I N 6.023 126.624 120.570 0.052 0.000 2.339 482 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 482 I C -0.612 175.554 176.117 0.081 0.000 0.994 482 I CA -0.369 60.950 61.300 0.032 0.000 1.191 482 I CB 1.450 39.434 38.000 -0.026 0.000 1.343 482 I HN 0.331 nan 8.210 nan 0.000 0.458 483 L N 6.911 128.201 121.223 0.112 0.000 2.305 483 L HA 0.459 4.798 4.340 -0.001 0.000 0.284 483 L C -0.097 176.886 176.870 0.189 0.000 1.013 483 L CA -0.656 54.313 54.840 0.215 0.000 0.819 483 L CB 1.547 43.863 42.059 0.428 0.000 1.227 483 L HN 0.529 nan 8.230 nan 0.000 0.417 484 K N 2.713 123.249 120.400 0.227 0.000 2.234 484 K HA 0.188 4.508 4.320 -0.001 0.000 0.277 484 K C -0.574 176.260 176.600 0.390 0.000 1.038 484 K CA -0.468 55.947 56.287 0.213 0.000 0.888 484 K CB 0.832 33.405 32.500 0.122 0.000 1.091 484 K HN 0.476 nan 8.250 nan 0.000 0.467 485 W N 4.181 125.501 121.300 0.032 0.000 3.067 485 W HA 0.063 4.723 4.660 -0.001 0.000 0.417 485 W C 0.887 177.409 176.519 0.005 0.000 1.029 485 W CA -0.801 56.550 57.345 0.010 0.000 1.992 485 W CB 0.012 29.481 29.460 0.014 0.000 1.122 485 W HN 0.749 nan 8.180 nan 0.000 0.681 486 D N -0.111 120.412 120.400 0.204 0.000 2.182 486 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 486 D C 1.416 177.763 176.300 0.079 0.000 0.986 486 D CA 1.516 55.591 54.000 0.125 0.000 0.847 486 D CB -0.303 40.550 40.800 0.089 0.000 0.942 486 D HN 0.137 nan 8.370 nan 0.000 0.467 487 A N 0.623 123.472 122.820 0.049 0.000 2.507 487 A HA 0.378 4.697 4.320 -0.001 0.000 0.270 487 A C 0.382 177.929 177.584 -0.061 0.000 1.318 487 A CA -0.451 51.584 52.037 -0.003 0.000 0.924 487 A CB 0.289 19.281 19.000 -0.013 0.000 1.061 487 A HN 0.102 nan 8.150 nan 0.000 0.516 488 V N 2.086 121.960 119.914 -0.068 0.000 2.288 488 V HA 0.203 4.322 4.120 -0.001 0.000 0.266 488 V C -1.505 174.527 176.094 -0.104 0.000 1.048 488 V CA -0.892 61.301 62.300 -0.178 0.000 0.842 488 V CB 1.114 32.717 31.823 -0.366 0.000 1.064 488 V HN 0.376 nan 8.190 nan 0.000 0.472 489 P HA 0.104 nan 4.420 nan 0.000 0.230 489 P C 0.121 177.372 177.300 -0.083 0.000 1.168 489 P CA 0.545 63.611 63.100 -0.058 0.000 0.793 489 P CB 0.923 32.597 31.700 -0.042 0.000 0.851 490 V N 0.463 120.256 119.914 -0.202 0.000 2.971 490 V HA 0.429 4.549 4.120 -0.001 0.000 0.309 490 V C -1.008 174.868 176.094 -0.364 0.000 1.130 490 V CA -0.819 61.328 62.300 -0.255 0.000 0.964 490 V CB 2.712 34.330 31.823 -0.341 0.000 1.029 490 V HN -0.158 nan 8.190 nan 0.000 0.427 491 L N 4.252 125.337 121.223 -0.230 0.000 2.441 491 L HA 0.773 5.113 4.340 -0.001 0.000 0.270 491 L C -0.661 176.172 176.870 -0.063 0.000 0.973 491 L CA -0.030 54.704 54.840 -0.177 0.000 0.842 491 L CB 1.607 43.618 42.059 -0.080 0.000 1.239 491 L HN 0.858 nan 8.230 nan 0.000 0.406 492 D N 3.807 124.207 120.400 -0.001 0.000 2.529 492 D HA 0.464 5.104 4.640 -0.001 0.000 0.273 492 D C 0.938 177.320 176.300 0.137 0.000 1.197 492 D CA 0.005 54.079 54.000 0.123 0.000 1.070 492 D CB 1.096 42.064 40.800 0.281 0.000 1.134 492 D HN 0.533 nan 8.370 nan 0.000 0.590 493 A N -0.184 122.714 122.820 0.131 0.000 1.877 493 A HA 0.032 4.352 4.320 -0.001 0.000 0.216 493 A C 2.082 179.752 177.584 0.144 0.000 1.186 493 A CA 2.243 54.346 52.037 0.110 0.000 0.620 493 A CB -1.576 17.466 19.000 0.071 0.000 0.822 493 A HN 0.684 nan 8.150 nan 0.000 0.443 494 G N -0.870 108.032 108.800 0.170 0.000 2.422 494 G HA2 0.087 4.047 3.960 -0.001 0.000 0.218 494 G HA3 0.087 4.047 3.960 -0.001 0.000 0.218 494 G C 1.479 176.652 174.900 0.455 0.000 1.140 494 G CA 1.204 46.464 45.100 0.268 0.000 0.775 494 G HN 0.707 nan 8.290 nan 0.000 0.545 495 G N 0.870 109.881 108.800 0.352 0.000 2.418 495 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 495 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 495 G C 1.713 176.794 174.900 0.302 0.000 1.158 495 G CA 1.034 46.306 45.100 0.287 0.000 0.771 495 G HN 0.384 nan 8.290 nan 0.000 0.545 496 L N 1.101 122.472 121.223 0.247 0.000 2.017 496 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 496 L C 2.137 179.185 176.870 0.297 0.000 1.073 496 L CA 2.101 57.106 54.840 0.275 0.000 0.745 496 L CB -0.681 41.494 42.059 0.193 0.000 0.894 496 L HN 0.088 nan 8.230 nan 0.000 0.432 497 D N 0.104 120.648 120.400 0.240 0.000 2.116 497 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 497 D C 2.184 178.610 176.300 0.210 0.000 0.998 497 D CA 1.787 55.910 54.000 0.204 0.000 0.836 497 D CB -0.309 40.606 40.800 0.193 0.000 0.951 497 D HN 0.511 nan 8.370 nan 0.000 0.449 498 A N 0.318 123.304 122.820 0.276 0.000 1.902 498 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 498 A C 2.138 179.731 177.584 0.015 0.000 1.181 498 A CA 1.197 53.368 52.037 0.224 0.000 0.623 498 A CB -1.001 18.185 19.000 0.311 0.000 0.818 498 A HN 0.264 nan 8.150 nan 0.000 0.443 499 F N 0.818 120.677 119.950 -0.151 0.000 2.095 499 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 499 F C 2.467 178.179 175.800 -0.148 0.000 1.104 499 F CA 2.343 60.094 58.000 -0.416 0.000 1.232 499 F CB -0.568 38.448 39.000 0.027 0.000 0.987 499 F HN 0.329 nan 8.300 nan 0.000 0.475 500 Q N -0.201 119.572 119.800 -0.046 0.000 2.096 500 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 500 Q C 2.419 178.327 176.000 -0.153 0.000 0.982 500 Q CA 1.898 57.624 55.803 -0.130 0.000 0.850 500 Q CB -0.372 28.392 28.738 0.044 0.000 0.901 500 Q HN 0.461 nan 8.270 nan 0.000 0.422 501 R N 0.052 120.511 120.500 -0.069 0.000 2.075 501 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 501 R C 2.090 178.336 176.300 -0.090 0.000 1.126 501 R CA 1.197 57.269 56.100 -0.046 0.000 0.963 501 R CB -0.310 30.009 30.300 0.031 0.000 0.858 501 R HN 0.227 nan 8.270 nan 0.000 0.435 502 F N 0.801 120.577 119.950 -0.291 0.000 2.095 502 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 502 F C 1.865 177.485 175.800 -0.301 0.000 1.104 502 F CA 1.692 59.508 58.000 -0.307 0.000 1.232 502 F CB -0.463 38.202 39.000 -0.559 0.000 0.987 502 F HN -0.171 nan 8.300 nan 0.000 0.475 503 V N 1.051 120.697 119.914 -0.448 0.000 2.295 503 V HA -0.344 3.775 4.120 -0.001 0.000 0.246 503 V C 2.523 178.406 176.094 -0.352 0.000 1.049 503 V CA 2.352 64.367 62.300 -0.474 0.000 1.024 503 V CB -0.879 30.646 31.823 -0.498 0.000 0.648 503 V HN 0.383 nan 8.190 nan 0.000 0.447 504 K N 0.169 120.414 120.400 -0.258 0.000 2.152 504 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 504 K C 2.164 178.653 176.600 -0.184 0.000 1.048 504 K CA 1.613 57.794 56.287 -0.175 0.000 0.933 504 K CB -0.087 32.344 32.500 -0.115 0.000 0.721 504 K HN 0.369 nan 8.250 nan 0.000 0.447 505 R N 0.316 120.674 120.500 -0.236 0.000 2.297 505 R HA 0.179 4.519 4.340 -0.001 0.000 0.197 505 R C 0.163 176.300 176.300 -0.271 0.000 0.943 505 R CA -0.266 55.708 56.100 -0.210 0.000 1.038 505 R CB 0.041 30.244 30.300 -0.161 0.000 0.957 505 R HN 0.118 nan 8.270 nan 0.000 0.484 506 L N 2.757 123.752 121.223 -0.379 0.000 2.525 506 L HA 0.034 4.373 4.340 -0.001 0.000 0.278 506 L C -1.894 174.859 176.870 -0.195 0.000 1.218 506 L CA -1.470 53.159 54.840 -0.352 0.000 0.878 506 L CB -0.040 41.804 42.059 -0.359 0.000 1.127 506 L HN -0.164 nan 8.230 nan 0.000 0.492 507 P HA -0.018 nan 4.420 nan 0.000 0.269 507 P C -0.494 176.759 177.300 -0.078 0.000 1.215 507 P CA -0.358 62.688 63.100 -0.090 0.000 0.780 507 P CB 0.405 32.068 31.700 -0.063 0.000 0.898 508 E N 1.163 121.328 120.200 -0.059 0.000 2.465 508 E HA 0.148 4.497 4.350 -0.001 0.000 0.260 508 E C 0.949 177.525 176.600 -0.040 0.000 0.980 508 E CA 0.830 57.202 56.400 -0.048 0.000 0.927 508 E CB -0.482 29.195 29.700 -0.037 0.000 0.934 508 E HN 0.766 nan 8.360 nan 0.000 0.459 509 G N 3.081 111.859 108.800 -0.037 0.000 2.159 509 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.256 509 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.256 509 G C -0.075 174.809 174.900 -0.027 0.000 0.977 509 G CA 0.091 45.175 45.100 -0.027 0.000 0.652 509 G HN 0.670 nan 8.290 nan 0.000 0.531 510 C N 1.006 120.282 119.300 -0.039 0.000 2.301 510 C HA 0.729 5.188 4.460 -0.001 0.000 0.323 510 C C 0.229 175.193 174.990 -0.043 0.000 1.265 510 C CA -0.746 58.250 59.018 -0.036 0.000 1.503 510 C CB 0.670 28.383 27.740 -0.045 0.000 2.195 510 C HN 0.491 nan 8.230 nan 0.000 0.477 511 E N 4.538 124.725 120.200 -0.022 0.000 2.156 511 E HA 0.469 4.818 4.350 -0.001 0.000 0.279 511 E C -1.067 175.533 176.600 0.000 0.000 0.965 511 E CA -0.646 55.742 56.400 -0.019 0.000 0.789 511 E CB 1.128 30.828 29.700 0.000 0.000 1.098 511 E HN 0.756 nan 8.360 nan 0.000 0.397 512 L N 5.160 126.375 121.223 -0.012 0.000 2.290 512 L HA 0.330 4.670 4.340 -0.001 0.000 0.284 512 L C -0.763 176.101 176.870 -0.010 0.000 1.078 512 L CA 0.152 55.012 54.840 0.033 0.000 0.815 512 L CB 0.558 42.663 42.059 0.076 0.000 1.162 512 L HN 0.532 nan 8.230 nan 0.000 0.435 513 R N 4.553 125.068 120.500 0.025 0.000 2.393 513 R HA 0.624 4.963 4.340 -0.001 0.000 0.315 513 R C -1.353 174.933 176.300 -0.023 0.000 0.952 513 R CA -0.856 55.279 56.100 0.059 0.000 0.842 513 R CB 1.844 32.193 30.300 0.082 0.000 1.163 513 R HN 0.449 nan 8.270 nan 0.000 0.450 514 V N 3.441 123.249 119.914 -0.176 0.000 2.459 514 V HA 0.415 4.534 4.120 -0.001 0.000 0.295 514 V C 0.272 176.308 176.094 -0.097 0.000 1.029 514 V CA -0.735 61.373 62.300 -0.319 0.000 0.874 514 V CB 1.349 32.737 31.823 -0.726 0.000 0.985 514 V HN 1.003 nan 8.190 nan 0.000 0.438 515 C N 2.761 122.014 119.300 -0.077 0.000 2.971 515 C HA 0.661 5.121 4.460 -0.001 0.000 0.310 515 C C 0.277 175.296 174.990 0.048 0.000 1.285 515 C CA -0.853 58.198 59.018 0.055 0.000 1.593 515 C CB 1.582 29.381 27.740 0.099 0.000 2.076 515 C HN 0.919 nan 8.230 nan 0.000 0.472 516 N N 0.060 118.811 118.700 0.084 0.000 2.740 516 N HA -0.133 4.607 4.740 -0.001 0.000 0.248 516 N C -0.349 175.244 175.510 0.138 0.000 1.062 516 N CA 0.791 53.903 53.050 0.103 0.000 0.704 516 N CB -0.835 37.721 38.487 0.114 0.000 0.968 516 N HN 0.801 nan 8.380 nan 0.000 0.547 517 V N 0.767 120.737 119.914 0.094 0.000 2.529 517 V HA 0.019 4.138 4.120 -0.001 0.000 0.292 517 V C 1.157 177.317 176.094 0.109 0.000 1.028 517 V CA 0.304 62.681 62.300 0.128 0.000 1.074 517 V CB 1.102 32.929 31.823 0.006 0.000 0.958 517 V HN 0.109 nan 8.190 nan 0.000 0.481 518 E N 2.388 122.677 120.200 0.148 0.000 2.351 518 E HA 0.179 4.528 4.350 -0.001 0.000 0.255 518 E C 0.733 177.403 176.600 0.118 0.000 1.188 518 E CA -0.473 56.005 56.400 0.130 0.000 0.940 518 E CB 0.590 30.364 29.700 0.124 0.000 1.094 518 E HN 0.539 nan 8.360 nan 0.000 0.474 519 F N 1.149 121.111 119.950 0.020 0.000 2.075 519 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 519 F C 2.421 178.222 175.800 0.003 0.000 1.113 519 F CA 1.932 59.936 58.000 0.007 0.000 1.218 519 F CB 0.148 39.150 39.000 0.004 0.000 0.984 519 F HN 0.337 nan 8.300 nan 0.000 0.472 520 Q N 0.536 120.470 119.800 0.224 0.000 2.046 520 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 520 Q C -0.575 175.422 176.000 -0.004 0.000 0.975 520 Q CA 1.899 57.775 55.803 0.120 0.000 0.836 520 Q CB -1.568 27.244 28.738 0.123 0.000 0.896 520 Q HN 0.240 nan 8.270 nan 0.000 0.428 521 P HA -0.128 nan 4.420 nan 0.000 0.217 521 P C 1.503 178.777 177.300 -0.044 0.000 1.150 521 P CA 0.796 63.906 63.100 0.016 0.000 0.832 521 P CB -0.167 31.604 31.700 0.119 0.000 0.787 522 L N -0.167 120.991 121.223 -0.109 0.000 2.056 522 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 522 L C 2.502 179.210 176.870 -0.270 0.000 1.078 522 L CA 1.814 56.526 54.840 -0.213 0.000 0.749 522 L CB -1.023 40.891 42.059 -0.241 0.000 0.901 522 L HN -0.226 nan 8.230 nan 0.000 0.433 523 R N -1.479 118.810 120.500 -0.351 0.000 2.096 523 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 523 R C 2.003 178.214 176.300 -0.148 0.000 1.127 523 R CA 1.875 57.792 56.100 -0.304 0.000 0.968 523 R CB -0.310 29.775 30.300 -0.359 0.000 0.861 523 R HN 0.392 nan 8.270 nan 0.000 0.440 524 T N 0.817 115.312 114.554 -0.098 0.000 2.708 524 T HA -0.146 4.204 4.350 -0.001 0.000 0.266 524 T C 1.777 176.451 174.700 -0.043 0.000 1.037 524 T CA 1.736 63.811 62.100 -0.041 0.000 1.146 524 T CB -0.091 68.772 68.868 -0.008 0.000 0.865 524 T HN 0.251 nan 8.240 nan 0.000 0.435 525 M N 0.711 120.268 119.600 -0.071 0.000 2.229 525 M HA 0.027 4.506 4.480 -0.001 0.000 0.264 525 M C 2.797 179.033 176.300 -0.106 0.000 1.063 525 M CA 1.170 56.424 55.300 -0.078 0.000 1.114 525 M CB -0.413 32.100 32.600 -0.144 0.000 1.387 525 M HN 0.306 nan 8.290 nan 0.000 0.420 526 A N 0.687 123.422 122.820 -0.142 0.000 1.877 526 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 526 A C 2.171 179.706 177.584 -0.081 0.000 1.186 526 A CA 1.390 53.348 52.037 -0.132 0.000 0.620 526 A CB -0.584 18.322 19.000 -0.158 0.000 0.822 526 A HN 0.401 nan 8.150 nan 0.000 0.443 527 R N -0.599 119.861 120.500 -0.066 0.000 2.120 527 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 527 R C 2.116 178.404 176.300 -0.020 0.000 1.123 527 R CA 1.143 57.221 56.100 -0.036 0.000 0.975 527 R CB -0.387 29.899 30.300 -0.024 0.000 0.866 527 R HN 0.506 nan 8.270 nan 0.000 0.446 528 A N 0.146 122.957 122.820 -0.014 0.000 2.208 528 A HA 0.180 4.500 4.320 -0.001 0.000 0.209 528 A C 1.351 178.937 177.584 0.004 0.000 1.161 528 A CA 0.732 52.773 52.037 0.007 0.000 0.782 528 A CB -0.063 18.956 19.000 0.032 0.000 0.816 528 A HN 0.432 nan 8.150 nan 0.000 0.477 529 G N -0.190 108.599 108.800 -0.019 0.000 2.221 529 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.265 529 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.265 529 G C 0.031 174.925 174.900 -0.010 0.000 1.041 529 G CA 0.123 45.210 45.100 -0.022 0.000 0.807 529 G HN 0.315 nan 8.290 nan 0.000 0.502 530 I N 0.170 120.735 120.570 -0.009 0.000 2.775 530 I HA 0.138 4.307 4.170 -0.001 0.000 0.290 530 I C 0.598 176.715 176.117 -0.001 0.000 1.203 530 I CA 0.595 61.914 61.300 0.032 0.000 1.433 530 I CB 0.511 38.547 38.000 0.060 0.000 1.354 530 I HN 0.217 nan 8.210 nan 0.000 0.579 531 Q N 6.905 126.743 119.800 0.063 0.000 2.433 531 Q HA 0.568 4.907 4.340 -0.001 0.000 0.279 531 Q C -2.241 173.850 176.000 0.153 0.000 1.105 531 Q CA -1.739 54.098 55.803 0.057 0.000 0.815 531 Q CB 1.615 30.369 28.738 0.026 0.000 1.403 531 Q HN 0.370 nan 8.270 nan 0.000 0.435 532 P HA 0.322 nan 4.420 nan 0.000 0.272 532 P C -0.572 176.762 177.300 0.057 0.000 1.240 532 P CA -0.114 63.075 63.100 0.149 0.000 0.791 532 P CB 0.730 32.484 31.700 0.091 0.000 0.978 533 I N 1.418 122.000 120.570 0.020 0.000 2.439 533 I HA 0.253 4.422 4.170 -0.001 0.000 0.285 533 I C -2.412 173.694 176.117 -0.019 0.000 1.021 533 I CA -2.847 58.449 61.300 -0.006 0.000 1.091 533 I CB 1.970 39.956 38.000 -0.024 0.000 1.242 533 I HN 0.066 nan 8.210 nan 0.000 0.439 534 P HA -0.004 nan 4.420 nan 0.000 0.260 534 P C 0.993 178.282 177.300 -0.018 0.000 1.172 534 P CA 0.964 64.056 63.100 -0.013 0.000 0.760 534 P CB 0.442 32.136 31.700 -0.010 0.000 0.773 535 G N 2.950 111.743 108.800 -0.012 0.000 2.189 535 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.267 535 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.267 535 G C 1.083 175.965 174.900 -0.031 0.000 0.975 535 G CA 0.703 45.794 45.100 -0.016 0.000 0.644 535 G HN 0.621 nan 8.290 nan 0.000 0.537 536 R N -1.457 119.016 120.500 -0.044 0.000 2.320 536 R HA 0.594 4.933 4.340 -0.001 0.000 0.193 536 R C 0.080 176.327 176.300 -0.089 0.000 0.885 536 R CA 0.621 56.677 56.100 -0.073 0.000 1.085 536 R CB 0.278 30.526 30.300 -0.086 0.000 1.253 536 R HN 0.642 nan 8.270 nan 0.000 0.636 537 L N 0.944 122.116 121.223 -0.085 0.000 2.476 537 L HA 0.738 5.078 4.340 -0.001 0.000 0.269 537 L C -2.002 174.777 176.870 -0.152 0.000 0.965 537 L CA -0.523 54.234 54.840 -0.139 0.000 0.845 537 L CB 1.976 43.957 42.059 -0.130 0.000 1.259 537 L HN 0.180 nan 8.230 nan 0.000 0.403 538 A N 3.907 126.580 122.820 -0.245 0.000 2.475 538 A HA 0.879 5.199 4.320 -0.001 0.000 0.301 538 A C -1.702 175.570 177.584 -0.521 0.000 1.059 538 A CA -0.376 51.501 52.037 -0.267 0.000 0.710 538 A CB 1.029 19.973 19.000 -0.093 0.000 1.288 538 A HN 0.516 nan 8.150 nan 0.000 0.408 539 F N 0.163 119.864 119.950 -0.414 0.000 2.538 539 F HA 0.845 5.372 4.527 -0.001 0.000 0.325 539 F C -0.553 174.837 175.800 -0.683 0.000 1.066 539 F CA -0.402 57.395 58.000 -0.339 0.000 0.946 539 F CB 2.041 40.899 39.000 -0.237 0.000 1.199 539 F HN 0.466 nan 8.300 nan 0.000 0.473 540 F N 1.173 121.184 119.950 0.101 0.000 2.631 540 F HA 0.384 4.910 4.527 -0.001 0.000 0.308 540 F C -1.826 173.994 175.800 0.034 0.000 1.097 540 F CA -1.652 56.374 58.000 0.044 0.000 0.952 540 F CB 1.629 40.634 39.000 0.007 0.000 1.307 540 F HN 0.165 nan 8.300 nan 0.000 0.450 541 P HA -0.017 nan 4.420 nan 0.000 0.222 541 P C -0.786 176.582 177.300 0.112 0.000 1.153 541 P CA 1.292 64.463 63.100 0.118 0.000 0.798 541 P CB 0.207 31.961 31.700 0.090 0.000 0.796 542 N N -2.704 116.073 118.700 0.127 0.000 3.116 542 N HA 0.170 4.910 4.740 -0.001 0.000 0.244 542 N C 0.477 176.009 175.510 0.038 0.000 1.485 542 N CA -0.953 52.143 53.050 0.076 0.000 0.884 542 N CB 0.414 38.935 38.487 0.057 0.000 1.415 542 N HN -0.399 nan 8.380 nan 0.000 0.524 543 R N -0.312 120.194 120.500 0.009 0.000 2.092 543 R HA 0.027 4.367 4.340 -0.001 0.000 0.231 543 R C 1.875 178.134 176.300 -0.069 0.000 1.119 543 R CA 1.126 57.205 56.100 -0.035 0.000 0.970 543 R CB -0.103 30.188 30.300 -0.015 0.000 0.864 543 R HN 0.649 nan 8.270 nan 0.000 0.440 544 R N 0.171 120.651 120.500 -0.034 0.000 2.080 544 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 544 R C 2.011 178.272 176.300 -0.064 0.000 1.137 544 R CA 1.830 57.908 56.100 -0.038 0.000 0.943 544 R CB -0.368 29.927 30.300 -0.007 0.000 0.846 544 R HN 0.282 nan 8.270 nan 0.000 0.431 545 A N 0.619 123.420 122.820 -0.032 0.000 1.933 545 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 545 A C 2.307 179.700 177.584 -0.320 0.000 1.175 545 A CA 1.619 53.655 52.037 -0.003 0.000 0.628 545 A CB -0.629 18.487 19.000 0.193 0.000 0.814 545 A HN 0.557 nan 8.150 nan 0.000 0.444 546 A N -1.049 121.432 122.820 -0.565 0.000 2.067 546 A HA 0.072 4.391 4.320 -0.001 0.000 0.219 546 A C 1.924 179.112 177.584 -0.661 0.000 1.158 546 A CA 1.485 52.812 52.037 -1.183 0.000 0.661 546 A CB -0.418 18.184 19.000 -0.664 0.000 0.801 546 A HN 0.526 nan 8.150 nan 0.000 0.452 547 M N -1.363 118.030 119.600 -0.345 0.000 2.346 547 M HA 0.239 4.719 4.480 -0.001 0.000 0.280 547 M C 1.805 178.024 176.300 -0.135 0.000 1.075 547 M CA 0.480 55.659 55.300 -0.201 0.000 0.989 547 M CB 0.436 32.959 32.600 -0.128 0.000 1.447 547 M HN 0.355 nan 8.290 nan 0.000 0.511 548 A N 1.412 124.151 122.820 -0.135 0.000 2.019 548 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 548 A C 1.486 179.047 177.584 -0.039 0.000 1.164 548 A CA 1.967 53.968 52.037 -0.061 0.000 0.644 548 A CB -0.502 18.483 19.000 -0.024 0.000 0.805 548 A HN 0.607 nan 8.150 nan 0.000 0.449 549 D N -1.542 118.829 120.400 -0.048 0.000 2.342 549 D HA 0.266 4.906 4.640 -0.001 0.000 0.221 549 D C 0.211 176.493 176.300 -0.028 0.000 1.101 549 D CA -0.205 53.782 54.000 -0.022 0.000 0.837 549 D CB -0.155 40.645 40.800 -0.001 0.000 0.938 549 D HN 0.175 nan 8.370 nan 0.000 0.508 550 L N 0.000 121.197 121.223 -0.043 0.000 2.949 550 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 550 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 550 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 550 L HN 0.000 nan 8.230 nan 0.000 0.502