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 2qud_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TADRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVVXXXXX XXXXXPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 K N 2.494 122.911 120.400 0.029 0.000 2.319 2 K HA 0.505 4.827 4.320 0.004 0.000 0.265 2 K C 0.311 177.021 176.600 0.183 0.000 1.000 2 K CA 0.889 57.229 56.287 0.088 0.000 0.943 2 K CB 0.620 33.179 32.500 0.099 0.000 0.950 2 K HN 0.555 nan 8.250 nan 0.000 0.485 3 T N -1.101 113.565 114.554 0.187 0.000 2.883 3 T HA 0.636 4.988 4.350 0.004 0.000 0.296 3 T C -0.811 173.932 174.700 0.071 0.000 1.117 3 T CA -0.951 61.262 62.100 0.188 0.000 1.006 3 T CB 1.092 70.014 68.868 0.090 0.000 1.191 3 T HN 0.542 nan 8.240 nan 0.000 0.508 4 I N 1.476 122.021 120.570 -0.043 0.000 2.533 4 I HA 0.663 4.835 4.170 0.004 0.000 0.290 4 I C -1.612 174.445 176.117 -0.099 0.000 1.056 4 I CA -1.147 60.057 61.300 -0.158 0.000 1.057 4 I CB 1.734 39.501 38.000 -0.388 0.000 1.240 4 I HN 0.611 nan 8.210 nan 0.000 0.423 5 V N 7.962 127.831 119.914 -0.076 0.000 2.384 5 V HA 0.427 4.549 4.120 0.004 0.000 0.287 5 V C -0.104 175.954 176.094 -0.060 0.000 1.020 5 V CA -0.543 61.727 62.300 -0.050 0.000 0.850 5 V CB 1.437 33.242 31.823 -0.031 0.000 0.987 5 V HN 0.516 nan 8.190 nan 0.000 0.436 6 L N 3.966 125.157 121.223 -0.054 0.000 2.296 6 L HA 0.568 4.911 4.340 0.004 0.000 0.286 6 L C 0.126 176.973 176.870 -0.038 0.000 1.023 6 L CA -0.142 54.665 54.840 -0.055 0.000 0.812 6 L CB 1.788 43.810 42.059 -0.061 0.000 1.223 6 L HN 0.564 nan 8.230 nan 0.000 0.421 7 S N 2.471 118.149 115.700 -0.036 0.000 2.437 7 S HA 0.546 5.019 4.470 0.004 0.000 0.305 7 S C -0.217 174.368 174.600 -0.026 0.000 1.109 7 S CA -0.577 57.607 58.200 -0.026 0.000 1.099 7 S CB 1.923 65.109 63.200 -0.023 0.000 1.004 7 S HN 0.305 nan 8.310 nan 0.000 0.475 8 V N 3.566 123.469 119.914 -0.018 0.000 2.305 8 V HA 0.634 4.757 4.120 0.004 0.000 0.275 8 V C 0.989 177.078 176.094 -0.009 0.000 1.020 8 V CA 0.177 62.469 62.300 -0.015 0.000 0.811 8 V CB 0.097 31.914 31.823 -0.011 0.000 1.031 8 V HN 1.210 nan 8.190 nan 0.000 0.439 9 G N 4.818 113.612 108.800 -0.009 0.000 2.622 9 G HA2 -0.263 3.699 3.960 0.004 0.000 0.307 9 G HA3 -0.263 3.699 3.960 0.004 0.000 0.307 9 G C 0.606 175.502 174.900 -0.007 0.000 1.226 9 G CA 0.576 45.673 45.100 -0.006 0.000 0.997 9 G HN 0.573 nan 8.290 nan 0.000 0.551 10 E N 1.663 121.860 120.200 -0.004 0.000 2.489 10 E HA 0.426 4.779 4.350 0.004 0.000 0.193 10 E C 1.371 177.969 176.600 -0.004 0.000 1.057 10 E CA 0.716 57.114 56.400 -0.004 0.000 0.866 10 E CB 0.070 29.768 29.700 -0.003 0.000 0.916 10 E HN 0.891 nan 8.360 nan 0.000 0.500 11 A N 0.965 123.782 122.820 -0.004 0.000 2.363 11 A HA 0.382 4.704 4.320 0.004 0.000 0.270 11 A C 0.159 177.738 177.584 -0.007 0.000 1.121 11 A CA 0.006 52.041 52.037 -0.004 0.000 0.800 11 A CB 0.534 19.532 19.000 -0.002 0.000 1.052 11 A HN -0.064 nan 8.150 nan 0.000 0.493 12 T N 3.427 117.977 114.554 -0.006 0.000 2.807 12 T HA 0.570 4.922 4.350 0.004 0.000 0.279 12 T C -0.498 174.198 174.700 -0.007 0.000 0.993 12 T CA -0.582 61.512 62.100 -0.009 0.000 0.970 12 T CB 0.699 69.563 68.868 -0.007 0.000 0.950 12 T HN 0.569 nan 8.240 nan 0.000 0.441 13 R N 2.597 123.091 120.500 -0.011 0.000 2.435 13 R HA 0.429 4.772 4.340 0.004 0.000 0.308 13 R C -0.860 175.435 176.300 -0.008 0.000 0.975 13 R CA -0.638 55.458 56.100 -0.007 0.000 0.867 13 R CB 1.377 31.671 30.300 -0.010 0.000 1.171 13 R HN 0.519 nan 8.270 nan 0.000 0.470 14 T N 4.266 118.822 114.554 0.003 0.000 2.743 14 T HA 0.440 4.793 4.350 0.004 0.000 0.292 14 T C 0.004 174.724 174.700 0.032 0.000 0.972 14 T CA -0.481 61.626 62.100 0.011 0.000 0.967 14 T CB 0.892 69.770 68.868 0.016 0.000 0.926 14 T HN 0.144 nan 8.240 nan 0.000 0.459 15 L N 3.613 124.860 121.223 0.040 0.000 2.296 15 L HA 0.475 4.817 4.340 0.004 0.000 0.286 15 L C 0.576 177.583 176.870 0.227 0.000 1.023 15 L CA -0.181 54.723 54.840 0.107 0.000 0.812 15 L CB 1.669 43.773 42.059 0.075 0.000 1.223 15 L HN 0.584 nan 8.230 nan 0.000 0.421 16 T N 2.020 116.708 114.554 0.225 0.000 2.797 16 T HA 0.235 4.587 4.350 0.004 0.000 0.279 16 T C -0.224 174.535 174.700 0.098 0.000 0.991 16 T CA -0.602 61.612 62.100 0.190 0.000 0.979 16 T CB 1.262 70.175 68.868 0.075 0.000 0.943 16 T HN 0.490 nan 8.240 nan 0.000 0.444 17 E N 2.581 122.717 120.200 -0.107 0.000 2.406 17 E HA 0.072 4.424 4.350 0.004 0.000 0.258 17 E C 0.811 177.243 176.600 -0.280 0.000 1.043 17 E CA -0.029 56.009 56.400 -0.603 0.000 0.929 17 E CB 0.207 29.497 29.700 -0.683 0.000 0.969 17 E HN 0.697 nan 8.360 nan 0.000 0.462 18 I N 1.012 121.432 120.570 -0.249 0.000 4.181 18 I HA 0.264 4.436 4.170 0.004 0.000 0.331 18 I C 0.359 176.400 176.117 -0.125 0.000 1.312 18 I CA -0.358 60.863 61.300 -0.131 0.000 1.146 18 I CB 0.483 38.441 38.000 -0.069 0.000 1.074 18 I HN 0.322 nan 8.210 nan 0.000 0.402 19 Q N 2.028 121.725 119.800 -0.172 0.000 2.386 19 Q HA 0.487 4.830 4.340 0.004 0.000 0.274 19 Q C -1.675 174.234 176.000 -0.152 0.000 1.011 19 Q CA -0.432 55.297 55.803 -0.123 0.000 0.867 19 Q CB 2.600 31.292 28.738 -0.077 0.000 1.409 19 Q HN 0.398 nan 8.270 nan 0.000 0.395 20 S N 0.701 116.338 115.700 -0.104 0.000 2.652 20 S HA 0.593 5.065 4.470 0.004 0.000 0.273 20 S C -0.489 174.083 174.600 -0.047 0.000 1.172 20 S CA -0.346 57.800 58.200 -0.089 0.000 1.009 20 S CB 1.406 64.541 63.200 -0.108 0.000 1.094 20 S HN 0.695 nan 8.310 nan 0.000 0.471 21 T N -0.156 114.382 114.554 -0.027 0.000 2.804 21 T HA 0.825 5.178 4.350 0.004 0.000 0.272 21 T C 1.708 176.407 174.700 -0.002 0.000 0.986 21 T CA -0.363 61.730 62.100 -0.012 0.000 0.999 21 T CB 0.598 69.463 68.868 -0.006 0.000 1.307 21 T HN 1.244 nan 8.240 nan 0.000 0.586 22 A N 0.346 123.169 122.820 0.005 0.000 1.915 22 A HA -0.128 4.195 4.320 0.004 0.000 0.220 22 A C 1.589 179.185 177.584 0.020 0.000 1.198 22 A CA 2.284 54.328 52.037 0.012 0.000 0.647 22 A CB -0.938 18.070 19.000 0.014 0.000 0.825 22 A HN 0.905 nan 8.150 nan 0.000 0.456 23 D N -2.557 117.858 120.400 0.025 0.000 2.651 23 D HA 0.202 4.844 4.640 0.004 0.000 0.280 23 D C -0.186 176.139 176.300 0.042 0.000 1.496 23 D CA -0.093 53.930 54.000 0.037 0.000 0.792 23 D CB 0.389 41.217 40.800 0.046 0.000 1.144 23 D HN 0.405 nan 8.370 nan 0.000 0.470 24 R N 1.017 121.536 120.500 0.032 0.000 2.564 24 R HA 0.365 4.707 4.340 0.004 0.000 0.284 24 R C -1.370 174.942 176.300 0.020 0.000 1.031 24 R CA -0.315 55.808 56.100 0.037 0.000 0.904 24 R CB 1.814 32.133 30.300 0.032 0.000 1.199 24 R HN -0.131 nan 8.270 nan 0.000 0.443 25 Q N 3.803 123.627 119.800 0.040 0.000 2.394 25 Q HA 0.549 4.891 4.340 0.004 0.000 0.273 25 Q C -0.852 175.153 176.000 0.008 0.000 1.089 25 Q CA -0.832 54.958 55.803 -0.021 0.000 0.812 25 Q CB 3.209 31.951 28.738 0.005 0.000 1.353 25 Q HN 0.485 nan 8.270 nan 0.000 0.438 26 I N 1.895 122.393 120.570 -0.119 0.000 2.466 26 I HA 0.461 4.633 4.170 0.004 0.000 0.289 26 I C -1.192 174.813 176.117 -0.186 0.000 1.026 26 I CA -0.657 60.623 61.300 -0.034 0.000 1.078 26 I CB 1.027 39.014 38.000 -0.022 0.000 1.249 26 I HN 0.451 nan 8.210 nan 0.000 0.429 27 F N 3.816 123.771 119.950 0.009 0.000 2.508 27 F HA 0.557 5.086 4.527 0.004 0.000 0.325 27 F C 0.191 175.995 175.800 0.007 0.000 1.090 27 F CA -0.631 57.372 58.000 0.004 0.000 0.945 27 F CB 1.818 40.818 39.000 0.001 0.000 1.156 27 F HN 0.391 nan 8.300 nan 0.000 0.463 28 E N 1.210 121.513 120.200 0.170 0.000 2.314 28 E HA 0.190 4.543 4.350 0.004 0.000 0.272 28 E C -1.503 175.149 176.600 0.087 0.000 0.884 28 E CA -0.733 55.728 56.400 0.101 0.000 0.753 28 E CB 1.783 31.514 29.700 0.053 0.000 1.213 28 E HN 0.704 nan 8.360 nan 0.000 0.432 29 E N 3.492 123.730 120.200 0.063 0.000 2.070 29 E HA 0.083 4.435 4.350 0.004 0.000 0.282 29 E C -0.733 175.886 176.600 0.032 0.000 1.104 29 E CA -0.122 56.305 56.400 0.045 0.000 0.876 29 E CB 0.437 30.156 29.700 0.032 0.000 1.055 29 E HN 0.262 nan 8.360 nan 0.000 0.401 30 K N 4.075 124.492 120.400 0.030 0.000 2.502 30 K HA 0.131 4.454 4.320 0.004 0.000 0.244 30 K C -0.495 176.113 176.600 0.014 0.000 1.249 30 K CA -0.228 56.071 56.287 0.020 0.000 1.193 30 K CB -0.006 32.504 32.500 0.018 0.000 1.674 30 K HN 0.320 nan 8.250 nan 0.000 0.302 31 V N -3.131 116.790 119.914 0.012 0.000 3.178 31 V HA 0.870 4.993 4.120 0.004 0.000 0.302 31 V C 0.101 176.199 176.094 0.005 0.000 1.262 31 V CA -0.207 62.098 62.300 0.008 0.000 1.030 31 V CB 1.324 33.152 31.823 0.009 0.000 1.074 31 V HN 0.633 nan 8.190 nan 0.000 0.438 32 G N 2.461 111.262 108.800 0.003 0.000 2.642 32 G HA2 -0.062 3.900 3.960 0.004 0.000 0.231 32 G HA3 -0.062 3.900 3.960 0.004 0.000 0.231 32 G C -2.512 172.388 174.900 -0.002 0.000 1.338 32 G CA -0.131 44.969 45.100 0.000 0.000 0.883 32 G HN 1.173 nan 8.290 nan 0.000 0.570 33 P HA 0.294 nan 4.420 nan 0.000 0.265 33 P C 1.475 178.772 177.300 -0.004 0.000 1.187 33 P CA -0.289 62.808 63.100 -0.006 0.000 0.766 33 P CB 0.228 31.921 31.700 -0.011 0.000 0.820 34 L N 1.438 122.659 121.223 -0.003 0.000 2.127 34 L HA -0.098 4.244 4.340 0.004 0.000 0.211 34 L C 0.791 177.659 176.870 -0.002 0.000 1.089 34 L CA 1.033 55.872 54.840 -0.002 0.000 0.757 34 L CB -0.257 41.801 42.059 -0.002 0.000 0.899 34 L HN 0.195 nan 8.230 nan 0.000 0.434 35 V N 0.154 120.064 119.914 -0.006 0.000 2.583 35 V HA 0.336 4.458 4.120 0.004 0.000 0.287 35 V C 1.171 177.258 176.094 -0.012 0.000 1.051 35 V CA 0.224 62.519 62.300 -0.009 0.000 1.010 35 V CB 0.722 32.538 31.823 -0.013 0.000 0.988 35 V HN 0.526 nan 8.190 nan 0.000 0.478 36 G N 4.024 112.818 108.800 -0.010 0.000 2.249 36 G HA2 -0.277 3.685 3.960 0.004 0.000 0.273 36 G HA3 -0.277 3.685 3.960 0.004 0.000 0.273 36 G C 0.268 175.165 174.900 -0.005 0.000 1.036 36 G CA 0.152 45.243 45.100 -0.013 0.000 0.824 36 G HN 0.710 nan 8.290 nan 0.000 0.504 37 R N -1.035 119.468 120.500 0.005 0.000 2.590 37 R HA 0.354 4.696 4.340 0.004 0.000 0.274 37 R C 0.933 177.247 176.300 0.024 0.000 1.061 37 R CA -0.745 55.362 56.100 0.013 0.000 1.081 37 R CB 0.518 30.828 30.300 0.016 0.000 0.984 37 R HN 0.290 nan 8.270 nan 0.000 0.448 38 L N 2.814 124.053 121.223 0.027 0.000 2.540 38 L HA 0.003 4.345 4.340 0.004 0.000 0.276 38 L C 0.122 177.024 176.870 0.053 0.000 1.212 38 L CA 1.237 56.100 54.840 0.038 0.000 0.893 38 L CB 0.107 42.185 42.059 0.033 0.000 1.138 38 L HN 0.520 nan 8.230 nan 0.000 0.491 39 R N 4.459 124.997 120.500 0.064 0.000 2.628 39 R HA 0.660 5.003 4.340 0.004 0.000 0.288 39 R C -1.977 174.382 176.300 0.098 0.000 0.980 39 R CA -0.947 55.203 56.100 0.084 0.000 0.891 39 R CB 1.475 31.818 30.300 0.072 0.000 1.188 39 R HN 0.616 nan 8.270 nan 0.000 0.450 40 L N 2.587 123.891 121.223 0.135 0.000 2.381 40 L HA 0.519 4.861 4.340 0.004 0.000 0.274 40 L C -1.330 175.660 176.870 0.200 0.000 0.988 40 L CA 0.086 55.007 54.840 0.135 0.000 0.824 40 L CB 2.353 44.453 42.059 0.069 0.000 1.263 40 L HN 0.600 nan 8.230 nan 0.000 0.410 41 T N 4.454 119.101 114.554 0.155 0.000 2.792 41 T HA 0.874 5.226 4.350 0.004 0.000 0.280 41 T C -0.588 174.199 174.700 0.145 0.000 0.990 41 T CA -0.332 61.858 62.100 0.151 0.000 0.960 41 T CB 1.458 70.390 68.868 0.107 0.000 0.939 41 T HN 0.805 nan 8.240 nan 0.000 0.439 42 A N 2.651 125.567 122.820 0.162 0.000 2.371 42 A HA 0.898 5.220 4.320 0.004 0.000 0.311 42 A C -0.151 177.498 177.584 0.108 0.000 1.068 42 A CA -0.791 51.325 52.037 0.132 0.000 0.744 42 A CB 1.299 20.390 19.000 0.151 0.000 1.239 42 A HN 0.922 nan 8.150 nan 0.000 0.435 43 S N 0.820 116.574 115.700 0.089 0.000 2.588 43 S HA 0.803 5.276 4.470 0.004 0.000 0.275 43 S C -1.390 173.256 174.600 0.076 0.000 1.130 43 S CA -0.654 57.593 58.200 0.077 0.000 0.855 43 S CB 1.499 64.741 63.200 0.069 0.000 1.116 43 S HN 1.694 nan 8.310 nan 0.000 0.472 44 L N 1.721 122.989 121.223 0.075 0.000 2.409 44 L HA 0.822 5.165 4.340 0.004 0.000 0.272 44 L C -0.690 176.240 176.870 0.101 0.000 0.980 44 L CA -0.341 54.554 54.840 0.092 0.000 0.826 44 L CB 1.775 43.882 42.059 0.081 0.000 1.268 44 L HN 1.071 nan 8.230 nan 0.000 0.407 45 R N 2.862 123.431 120.500 0.116 0.000 2.808 45 R HA 0.663 5.006 4.340 0.004 0.000 0.272 45 R C -1.346 175.007 176.300 0.089 0.000 0.995 45 R CA -0.964 55.191 56.100 0.092 0.000 0.917 45 R CB 1.498 31.831 30.300 0.055 0.000 1.217 45 R HN 0.610 nan 8.270 nan 0.000 0.471 46 Q N 1.341 121.151 119.800 0.016 0.000 2.230 46 Q HA 0.180 4.523 4.340 0.004 0.000 0.248 46 Q C -0.398 175.554 176.000 -0.080 0.000 0.915 46 Q CA -1.016 54.716 55.803 -0.119 0.000 0.900 46 Q CB 1.336 29.979 28.738 -0.158 0.000 1.229 46 Q HN 0.667 nan 8.270 nan 0.000 0.439 47 N N 0.013 118.649 118.700 -0.108 0.000 2.317 47 N HA 0.014 4.756 4.740 0.004 0.000 0.245 47 N C 0.974 176.448 175.510 -0.060 0.000 1.294 47 N CA 0.256 53.269 53.050 -0.062 0.000 0.924 47 N CB 0.070 38.524 38.487 -0.055 0.000 1.186 47 N HN 0.653 nan 8.380 nan 0.000 0.495 48 G N -1.006 107.772 108.800 -0.037 0.000 2.442 48 G HA2 -0.205 3.758 3.960 0.004 0.000 0.219 48 G HA3 -0.205 3.758 3.960 0.004 0.000 0.219 48 G C 1.197 176.075 174.900 -0.037 0.000 1.141 48 G CA 1.192 46.273 45.100 -0.031 0.000 0.763 48 G HN 0.831 nan 8.290 nan 0.000 0.554 49 A N -0.669 122.125 122.820 -0.044 0.000 2.208 49 A HA 0.327 4.649 4.320 0.004 0.000 0.209 49 A C 1.553 179.098 177.584 -0.064 0.000 1.161 49 A CA 1.283 53.294 52.037 -0.045 0.000 0.782 49 A CB -0.248 18.730 19.000 -0.037 0.000 0.816 49 A HN 0.335 nan 8.150 nan 0.000 0.477 50 K N -0.864 119.479 120.400 -0.095 0.000 3.088 50 K HA -0.197 4.125 4.320 0.004 0.000 0.273 50 K C 0.786 177.288 176.600 -0.162 0.000 1.111 50 K CA 1.296 57.498 56.287 -0.142 0.000 0.803 50 K CB -1.783 30.660 32.500 -0.095 0.000 1.226 50 K HN 0.759 nan 8.250 nan 0.000 0.485 51 T N -3.575 110.894 114.554 -0.142 0.000 3.023 51 T HA 0.550 4.902 4.350 0.004 0.000 0.253 51 T C 0.332 174.959 174.700 -0.120 0.000 1.038 51 T CA 0.240 62.278 62.100 -0.104 0.000 0.962 51 T CB 0.734 69.570 68.868 -0.053 0.000 1.018 51 T HN 0.406 nan 8.240 nan 0.000 0.521 52 A N 0.188 122.889 122.820 -0.198 0.000 2.587 52 A HA 0.726 5.048 4.320 0.004 0.000 0.293 52 A C -1.986 175.417 177.584 -0.303 0.000 1.087 52 A CA -1.129 50.819 52.037 -0.148 0.000 0.692 52 A CB 0.994 19.978 19.000 -0.026 0.000 1.291 52 A HN 0.321 nan 8.150 nan 0.000 0.407 53 Y N -0.116 120.195 120.300 0.019 0.000 2.387 53 Y HA 0.723 5.275 4.550 0.004 0.000 0.336 53 Y C 0.488 176.404 175.900 0.027 0.000 1.067 53 Y CA -0.478 57.635 58.100 0.021 0.000 1.114 53 Y CB 1.787 40.258 38.460 0.019 0.000 1.208 53 Y HN 0.667 nan 8.280 nan 0.000 0.458 54 R N 1.480 122.081 120.500 0.168 0.000 2.360 54 R HA 0.613 4.956 4.340 0.004 0.000 0.318 54 R C -1.871 174.501 176.300 0.119 0.000 0.950 54 R CA -0.578 55.592 56.100 0.117 0.000 0.837 54 R CB 1.037 31.383 30.300 0.076 0.000 1.165 54 R HN 0.558 nan 8.270 nan 0.000 0.458 55 V N 4.868 124.847 119.914 0.109 0.000 2.394 55 V HA 0.421 4.544 4.120 0.004 0.000 0.282 55 V C -0.362 175.792 176.094 0.100 0.000 1.031 55 V CA -0.744 61.612 62.300 0.093 0.000 0.881 55 V CB 1.608 33.474 31.823 0.073 0.000 0.982 55 V HN 0.779 nan 8.190 nan 0.000 0.451 56 N N 4.676 123.435 118.700 0.097 0.000 2.342 56 N HA 0.736 5.479 4.740 0.004 0.000 0.293 56 N C -1.314 174.267 175.510 0.118 0.000 1.026 56 N CA -0.520 52.598 53.050 0.114 0.000 0.857 56 N CB 1.874 40.420 38.487 0.098 0.000 1.256 56 N HN 0.533 nan 8.380 nan 0.000 0.484 57 L N 1.668 122.987 121.223 0.161 0.000 2.381 57 L HA 0.513 4.855 4.340 0.004 0.000 0.274 57 L C -0.477 176.531 176.870 0.230 0.000 0.988 57 L CA -0.698 54.232 54.840 0.150 0.000 0.824 57 L CB 1.965 44.060 42.059 0.059 0.000 1.263 57 L HN 0.393 nan 8.230 nan 0.000 0.410 58 K N 3.826 124.331 120.400 0.175 0.000 2.535 58 K HA 0.466 4.788 4.320 0.004 0.000 0.253 58 K C -1.678 175.016 176.600 0.155 0.000 0.953 58 K CA -0.715 55.678 56.287 0.176 0.000 0.863 58 K CB 1.783 34.361 32.500 0.130 0.000 1.111 58 K HN 0.395 nan 8.250 nan 0.000 0.431 59 L N 4.438 125.768 121.223 0.180 0.000 2.257 59 L HA 0.386 4.729 4.340 0.004 0.000 0.290 59 L C -1.199 175.756 176.870 0.141 0.000 1.044 59 L CA 0.089 55.012 54.840 0.138 0.000 0.810 59 L CB 1.063 43.195 42.059 0.123 0.000 1.193 59 L HN 0.565 nan 8.230 nan 0.000 0.425 60 D N 4.708 125.174 120.400 0.109 0.000 2.303 60 D HA 0.248 4.890 4.640 0.004 0.000 0.236 60 D C -0.808 175.542 176.300 0.084 0.000 1.068 60 D CA 0.038 54.096 54.000 0.097 0.000 0.830 60 D CB 1.649 42.497 40.800 0.080 0.000 1.109 60 D HN 0.520 nan 8.370 nan 0.000 0.496 61 Q N 1.641 121.496 119.800 0.092 0.000 2.381 61 Q HA 0.570 4.913 4.340 0.004 0.000 0.263 61 Q C -1.247 174.787 176.000 0.057 0.000 1.030 61 Q CA -0.796 55.051 55.803 0.074 0.000 0.772 61 Q CB 1.284 30.077 28.738 0.092 0.000 1.232 61 Q HN 0.510 nan 8.270 nan 0.000 0.476 62 A N 3.629 126.457 122.820 0.013 0.000 2.340 62 A HA 0.284 4.606 4.320 0.004 0.000 0.268 62 A C -0.717 176.791 177.584 -0.127 0.000 1.100 62 A CA -0.362 51.648 52.037 -0.045 0.000 0.803 62 A CB 0.755 19.733 19.000 -0.038 0.000 1.043 62 A HN 0.850 nan 8.150 nan 0.000 0.488 63 D N 1.176 121.382 120.400 -0.323 0.000 2.392 63 D HA 0.468 5.111 4.640 0.004 0.000 0.228 63 D C -0.841 175.254 176.300 -0.342 0.000 1.074 63 D CA -0.037 53.696 54.000 -0.445 0.000 0.838 63 D CB 1.104 41.259 40.800 -1.076 0.000 1.067 63 D HN 0.223 nan 8.370 nan 0.000 0.511 64 V N 4.440 124.242 119.914 -0.186 0.000 2.427 64 V HA 0.470 4.592 4.120 0.004 0.000 0.286 64 V C 0.186 176.223 176.094 -0.094 0.000 1.034 64 V CA -0.603 61.627 62.300 -0.118 0.000 0.893 64 V CB 1.469 33.250 31.823 -0.070 0.000 0.982 64 V HN 0.391 nan 8.190 nan 0.000 0.452 77 K N 1.497 121.885 120.400 -0.020 0.000 2.541 77 K HA 0.478 4.800 4.320 0.004 0.000 0.250 77 K C -0.897 175.680 176.600 -0.039 0.000 0.950 77 K CA -0.510 55.765 56.287 -0.021 0.000 0.805 77 K CB 2.947 35.439 32.500 -0.013 0.000 1.166 77 K HN -0.234 nan 8.250 nan 0.000 0.430 78 V N 6.177 126.068 119.914 -0.038 0.000 2.439 78 V HA 0.072 4.195 4.120 0.004 0.000 0.271 78 V C 1.480 177.540 176.094 -0.058 0.000 1.040 78 V CA 0.032 62.293 62.300 -0.065 0.000 1.002 78 V CB 0.640 32.437 31.823 -0.044 0.000 1.000 78 V HN 0.814 nan 8.190 nan 0.000 0.477 79 R N 4.722 125.155 120.500 -0.111 0.000 2.100 79 R HA 0.093 4.435 4.340 0.004 0.000 0.220 79 R C 0.245 176.591 176.300 0.076 0.000 1.091 79 R CA 0.721 56.804 56.100 -0.029 0.000 0.986 79 R CB 0.035 30.330 30.300 -0.008 0.000 0.888 79 R HN 0.678 nan 8.270 nan 0.000 0.444 80 Y N -2.321 117.987 120.300 0.012 0.000 2.656 80 Y HA 0.611 5.162 4.550 0.002 0.000 0.334 80 Y C -1.514 174.397 175.900 0.018 0.000 1.179 80 Y CA -1.507 56.600 58.100 0.013 0.000 1.050 80 Y CB 1.163 39.629 38.460 0.011 0.000 1.308 80 Y HN -0.174 nan 8.280 nan 0.000 0.456 81 T N 2.355 117.060 114.554 0.252 0.000 2.848 81 T HA 0.468 4.821 4.350 0.004 0.000 0.285 81 T C -1.016 173.806 174.700 0.202 0.000 0.995 81 T CA -0.823 61.381 62.100 0.172 0.000 0.970 81 T CB 1.674 70.598 68.868 0.093 0.000 0.976 81 T HN 0.640 nan 8.240 nan 0.000 0.441 82 Q N 1.363 121.281 119.800 0.197 0.000 2.306 82 Q HA 0.795 5.138 4.340 0.004 0.000 0.265 82 Q C -1.140 174.938 176.000 0.129 0.000 1.022 82 Q CA -1.003 54.889 55.803 0.148 0.000 0.853 82 Q CB 2.520 31.356 28.738 0.165 0.000 1.327 82 Q HN 0.389 nan 8.270 nan 0.000 0.449 83 V N 1.403 121.382 119.914 0.108 0.000 2.686 83 V HA 0.410 4.532 4.120 0.004 0.000 0.306 83 V C -1.496 174.696 176.094 0.163 0.000 1.065 83 V CA -0.885 61.490 62.300 0.126 0.000 0.894 83 V CB 2.160 34.033 31.823 0.083 0.000 1.004 83 V HN 0.729 nan 8.190 nan 0.000 0.424 84 W N 5.185 126.491 121.300 0.010 0.000 2.463 84 W HA 0.679 5.341 4.660 0.003 0.000 0.316 84 W C -0.041 176.445 176.519 -0.055 0.000 1.004 84 W CA -0.746 56.574 57.345 -0.042 0.000 1.309 84 W CB 1.817 31.265 29.460 -0.020 0.000 1.288 84 W HN 0.692 nan 8.180 nan 0.000 0.423 85 S N 4.518 120.357 115.700 0.231 0.000 2.578 85 S HA 0.648 5.121 4.470 0.004 0.000 0.301 85 S C -0.889 173.710 174.600 -0.002 0.000 1.091 85 S CA -0.471 57.831 58.200 0.169 0.000 1.032 85 S CB 2.266 65.535 63.200 0.116 0.000 1.064 85 S HN 0.480 nan 8.310 nan 0.000 0.508 86 H N 1.027 120.215 119.070 0.197 0.000 2.538 86 H HA 0.497 5.055 4.556 0.004 0.000 0.353 86 H C -1.430 173.962 175.328 0.108 0.000 1.109 86 H CA -0.533 55.611 56.048 0.160 0.000 1.192 86 H CB 1.953 31.788 29.762 0.123 0.000 1.555 86 H HN 0.698 nan 8.280 nan 0.000 0.518 87 D N 3.135 123.646 120.400 0.185 0.000 2.469 87 D HA 0.233 4.876 4.640 0.004 0.000 0.251 87 D C -1.038 175.337 176.300 0.124 0.000 1.173 87 D CA -0.532 53.547 54.000 0.131 0.000 0.882 87 D CB 1.378 42.230 40.800 0.087 0.000 1.129 87 D HN 0.168 nan 8.370 nan 0.000 0.549 88 V N 3.295 123.282 119.914 0.122 0.000 2.384 88 V HA 0.451 4.574 4.120 0.004 0.000 0.287 88 V C 0.497 176.650 176.094 0.098 0.000 1.020 88 V CA -0.633 61.733 62.300 0.109 0.000 0.850 88 V CB 1.630 33.518 31.823 0.108 0.000 0.987 88 V HN 0.513 nan 8.190 nan 0.000 0.436 89 T N 6.678 121.285 114.554 0.088 0.000 2.743 89 T HA 0.546 4.898 4.350 0.004 0.000 0.292 89 T C -0.293 174.463 174.700 0.093 0.000 0.972 89 T CA -0.170 61.980 62.100 0.085 0.000 0.967 89 T CB 0.409 69.315 68.868 0.063 0.000 0.926 89 T HN 0.303 nan 8.240 nan 0.000 0.459 90 I N 4.340 124.986 120.570 0.126 0.000 2.382 90 I HA 0.307 4.480 4.170 0.004 0.000 0.286 90 I C 0.191 176.416 176.117 0.180 0.000 1.002 90 I CA -0.844 60.540 61.300 0.139 0.000 1.135 90 I CB 1.597 39.678 38.000 0.135 0.000 1.288 90 I HN 0.310 nan 8.210 nan 0.000 0.448 91 V N 6.276 126.264 119.914 0.125 0.000 2.555 91 V HA 0.183 4.306 4.120 0.004 0.000 0.286 91 V C 1.478 177.662 176.094 0.150 0.000 1.044 91 V CA 0.065 62.428 62.300 0.104 0.000 1.026 91 V CB 1.318 33.179 31.823 0.062 0.000 0.981 91 V HN 0.951 nan 8.190 nan 0.000 0.480 92 A N 4.757 127.661 122.820 0.140 0.000 1.902 92 A HA -0.140 4.182 4.320 0.004 0.000 0.217 92 A C 1.595 179.265 177.584 0.142 0.000 1.181 92 A CA 1.868 54.035 52.037 0.217 0.000 0.623 92 A CB -0.527 18.520 19.000 0.078 0.000 0.818 92 A HN 0.976 nan 8.150 nan 0.000 0.443 93 N N 0.543 119.291 118.700 0.080 0.000 2.346 93 N HA 0.048 4.790 4.740 0.004 0.000 0.225 93 N C 0.122 175.661 175.510 0.048 0.000 1.144 93 N CA 0.521 53.605 53.050 0.056 0.000 0.837 93 N CB -0.742 37.767 38.487 0.037 0.000 1.069 93 N HN 0.369 nan 8.380 nan 0.000 0.487 94 S N -0.674 115.061 115.700 0.058 0.000 2.603 94 S HA 0.315 4.787 4.470 0.004 0.000 0.268 94 S C 0.506 175.126 174.600 0.034 0.000 1.317 94 S CA -0.571 57.656 58.200 0.045 0.000 1.012 94 S CB 0.423 63.654 63.200 0.052 0.000 0.926 94 S HN 0.421 nan 8.310 nan 0.000 0.539 95 T N -1.526 113.044 114.554 0.026 0.000 2.899 95 T HA 0.262 4.615 4.350 0.004 0.000 0.295 95 T C 0.926 175.636 174.700 0.016 0.000 1.033 95 T CA -0.325 61.787 62.100 0.019 0.000 1.084 95 T CB 0.880 69.758 68.868 0.017 0.000 0.979 95 T HN 0.850 nan 8.240 nan 0.000 0.532 96 E N 1.493 121.697 120.200 0.007 0.000 2.085 96 E HA -0.175 4.178 4.350 0.004 0.000 0.194 96 E C 2.317 178.922 176.600 0.009 0.000 0.994 96 E CA 1.255 57.656 56.400 0.001 0.000 0.801 96 E CB -0.632 29.064 29.700 -0.008 0.000 0.743 96 E HN 0.846 nan 8.360 nan 0.000 0.453 97 A N 0.873 123.700 122.820 0.012 0.000 1.917 97 A HA -0.267 4.056 4.320 0.004 0.000 0.219 97 A C 2.386 179.986 177.584 0.026 0.000 1.182 97 A CA 2.450 54.498 52.037 0.018 0.000 0.633 97 A CB -0.987 18.022 19.000 0.015 0.000 0.819 97 A HN 0.502 nan 8.150 nan 0.000 0.448 98 S N -0.252 115.464 115.700 0.026 0.000 2.383 98 S HA -0.168 4.305 4.470 0.004 0.000 0.227 98 S C 2.017 176.642 174.600 0.043 0.000 1.026 98 S CA 1.164 59.384 58.200 0.033 0.000 0.981 98 S CB -0.447 62.772 63.200 0.031 0.000 0.818 98 S HN 0.636 nan 8.310 nan 0.000 0.472 99 R N 1.187 121.711 120.500 0.040 0.000 2.073 99 R HA 0.067 4.410 4.340 0.004 0.000 0.229 99 R C 2.463 178.807 176.300 0.074 0.000 1.120 99 R CA 1.392 57.521 56.100 0.048 0.000 0.967 99 R CB -0.348 29.966 30.300 0.023 0.000 0.862 99 R HN 0.358 nan 8.270 nan 0.000 0.436 100 K N 1.376 121.812 120.400 0.059 0.000 2.063 100 K HA -0.125 4.198 4.320 0.004 0.000 0.208 100 K C 2.032 178.709 176.600 0.128 0.000 1.048 100 K CA 2.190 58.532 56.287 0.090 0.000 0.928 100 K CB -0.293 32.236 32.500 0.048 0.000 0.713 100 K HN 0.180 nan 8.250 nan 0.000 0.442 101 S N 0.001 115.748 115.700 0.079 0.000 2.387 101 S HA -0.107 4.365 4.470 0.004 0.000 0.226 101 S C 1.973 176.606 174.600 0.055 0.000 1.026 101 S CA 0.886 59.122 58.200 0.060 0.000 0.972 101 S CB -0.589 62.635 63.200 0.038 0.000 0.814 101 S HN 0.286 nan 8.310 nan 0.000 0.477 102 L N 0.687 121.952 121.223 0.069 0.000 2.012 102 L HA -0.021 4.322 4.340 0.004 0.000 0.210 102 L C 2.343 179.251 176.870 0.063 0.000 1.073 102 L CA 1.934 56.812 54.840 0.063 0.000 0.748 102 L CB -1.091 41.012 42.059 0.073 0.000 0.891 102 L HN 0.435 nan 8.230 nan 0.000 0.431 103 Y N 0.404 120.707 120.300 0.005 0.000 2.097 103 Y HA -0.286 4.266 4.550 0.004 0.000 0.282 103 Y C 2.296 178.193 175.900 -0.005 0.000 1.152 103 Y CA 2.215 60.312 58.100 -0.005 0.000 1.136 103 Y CB -0.480 37.968 38.460 -0.019 0.000 0.975 103 Y HN 0.307 nan 8.280 nan 0.000 0.498 104 D N 0.262 120.614 120.400 -0.080 0.000 2.117 104 D HA -0.183 4.460 4.640 0.004 0.000 0.197 104 D C 2.310 178.515 176.300 -0.158 0.000 0.987 104 D CA 1.642 55.559 54.000 -0.138 0.000 0.829 104 D CB -0.411 40.404 40.800 0.024 0.000 0.961 104 D HN 0.426 nan 8.370 nan 0.000 0.460 105 L N 0.473 121.643 121.223 -0.089 0.000 2.093 105 L HA -0.130 4.213 4.340 0.004 0.000 0.208 105 L C 2.461 179.281 176.870 -0.083 0.000 1.085 105 L CA 1.050 55.853 54.840 -0.061 0.000 0.755 105 L CB -0.443 41.604 42.059 -0.020 0.000 0.904 105 L HN 0.011 nan 8.230 nan 0.000 0.435 106 T N -0.827 113.654 114.554 -0.122 0.000 2.812 106 T HA -0.196 4.157 4.350 0.004 0.000 0.264 106 T C 1.891 176.492 174.700 -0.164 0.000 1.042 106 T CA 1.166 63.204 62.100 -0.104 0.000 1.140 106 T CB -0.050 68.776 68.868 -0.071 0.000 0.870 106 T HN 0.224 nan 8.240 nan 0.000 0.445 107 K N 1.089 121.283 120.400 -0.343 0.000 2.044 107 K HA -0.139 4.184 4.320 0.004 0.000 0.210 107 K C 2.451 178.956 176.600 -0.159 0.000 1.049 107 K CA 1.682 57.781 56.287 -0.315 0.000 0.927 107 K CB -0.186 32.022 32.500 -0.487 0.000 0.713 107 K HN 0.174 nan 8.250 nan 0.000 0.443 108 S N 1.116 116.738 115.700 -0.130 0.000 2.368 108 S HA -0.145 4.328 4.470 0.004 0.000 0.225 108 S C 1.742 176.320 174.600 -0.036 0.000 1.030 108 S CA 1.174 59.334 58.200 -0.067 0.000 0.999 108 S CB -0.347 62.822 63.200 -0.052 0.000 0.844 108 S HN 0.312 nan 8.310 nan 0.000 0.459 109 L N 2.157 123.363 121.223 -0.028 0.000 1.989 109 L HA -0.060 4.283 4.340 0.004 0.000 0.211 109 L C 2.189 179.082 176.870 0.039 0.000 1.071 109 L CA 1.724 56.570 54.840 0.011 0.000 0.749 109 L CB -0.833 41.240 42.059 0.023 0.000 0.890 109 L HN 0.146 nan 8.230 nan 0.000 0.431 110 V N 0.161 120.096 119.914 0.034 0.000 2.407 110 V HA -0.237 3.885 4.120 0.004 0.000 0.248 110 V C 2.696 178.808 176.094 0.031 0.000 1.055 110 V CA 1.504 63.842 62.300 0.064 0.000 1.049 110 V CB -1.356 30.460 31.823 -0.012 0.000 0.662 110 V HN 0.617 nan 8.190 nan 0.000 0.455 111 A N 0.215 123.030 122.820 -0.008 0.000 2.168 111 A HA -0.017 4.306 4.320 0.004 0.000 0.215 111 A C 1.498 179.088 177.584 0.009 0.000 1.152 111 A CA 1.036 53.067 52.037 -0.010 0.000 0.716 111 A CB -0.803 18.180 19.000 -0.029 0.000 0.794 111 A HN 0.625 nan 8.150 nan 0.000 0.465 112 T N -2.925 111.641 114.554 0.021 0.000 2.926 112 T HA 0.243 4.595 4.350 0.004 0.000 0.307 112 T C 1.120 175.838 174.700 0.030 0.000 1.059 112 T CA 0.295 62.407 62.100 0.021 0.000 1.122 112 T CB 1.274 70.156 68.868 0.022 0.000 0.972 112 T HN 0.167 nan 8.240 nan 0.000 0.545 113 S N 1.218 116.931 115.700 0.022 0.000 2.374 113 S HA -0.214 4.258 4.470 0.004 0.000 0.227 113 S C 2.060 176.676 174.600 0.026 0.000 1.037 113 S CA 1.746 59.960 58.200 0.023 0.000 1.024 113 S CB -0.548 62.660 63.200 0.015 0.000 0.861 113 S HN 0.807 nan 8.310 nan 0.000 0.456 114 Q N -0.199 119.615 119.800 0.023 0.000 2.084 114 Q HA -0.080 4.263 4.340 0.004 0.000 0.202 114 Q C 2.297 178.315 176.000 0.030 0.000 0.978 114 Q CA 1.759 57.574 55.803 0.021 0.000 0.844 114 Q CB -0.282 28.465 28.738 0.015 0.000 0.898 114 Q HN 0.470 nan 8.270 nan 0.000 0.426 115 V N 1.035 120.979 119.914 0.050 0.000 2.427 115 V HA -0.247 3.875 4.120 0.004 0.000 0.248 115 V C 2.148 178.300 176.094 0.097 0.000 1.051 115 V CA 1.865 64.213 62.300 0.080 0.000 1.048 115 V CB -0.513 31.392 31.823 0.136 0.000 0.666 115 V HN 0.405 nan 8.190 nan 0.000 0.456 116 E N 0.065 120.319 120.200 0.091 0.000 2.058 116 E HA -0.315 4.038 4.350 0.004 0.000 0.194 116 E C 1.978 178.610 176.600 0.054 0.000 0.997 116 E CA 1.742 58.194 56.400 0.086 0.000 0.801 116 E CB -0.143 29.596 29.700 0.063 0.000 0.746 116 E HN 0.542 nan 8.360 nan 0.000 0.450 117 D N -0.013 120.407 120.400 0.033 0.000 2.149 117 D HA -0.160 4.483 4.640 0.004 0.000 0.198 117 D C 1.971 178.272 176.300 0.003 0.000 0.990 117 D CA 0.551 54.561 54.000 0.016 0.000 0.839 117 D CB -0.137 40.669 40.800 0.010 0.000 0.948 117 D HN 0.182 nan 8.370 nan 0.000 0.460 118 L N 0.014 121.236 121.223 -0.002 0.000 1.994 118 L HA -0.121 4.222 4.340 0.004 0.000 0.208 118 L C 2.284 179.125 176.870 -0.048 0.000 1.071 118 L CA 1.495 56.317 54.840 -0.030 0.000 0.745 118 L CB -0.698 41.336 42.059 -0.041 0.000 0.892 118 L HN -0.078 nan 8.230 nan 0.000 0.431 119 V N -1.240 118.651 119.914 -0.039 0.000 2.453 119 V HA -0.186 3.936 4.120 0.004 0.000 0.247 119 V C 2.378 178.464 176.094 -0.013 0.000 1.048 119 V CA 1.471 63.737 62.300 -0.057 0.000 1.049 119 V CB -0.181 31.624 31.823 -0.029 0.000 0.672 119 V HN 0.352 nan 8.190 nan 0.000 0.457 120 V N 0.238 120.161 119.914 0.016 0.000 2.446 120 V HA 0.004 4.126 4.120 0.004 0.000 0.244 120 V C 1.576 177.669 176.094 -0.000 0.000 1.039 120 V CA 1.511 63.822 62.300 0.019 0.000 1.045 120 V CB -0.425 31.419 31.823 0.036 0.000 0.681 120 V HN 0.570 nan 8.190 nan 0.000 0.459 121 N N -0.437 118.260 118.700 -0.005 0.000 2.171 121 N HA 0.293 5.036 4.740 0.004 0.000 0.212 121 N C 0.535 176.033 175.510 -0.021 0.000 1.184 121 N CA -0.006 53.037 53.050 -0.011 0.000 0.888 121 N CB 1.201 39.686 38.487 -0.004 0.000 1.038 121 N HN 0.286 nan 8.380 nan 0.000 0.517 122 L N 0.290 121.495 121.223 -0.030 0.000 3.717 122 L HA -0.181 4.162 4.340 0.004 0.000 0.414 122 L C -0.768 176.083 176.870 -0.032 0.000 1.228 122 L CA 0.143 54.959 54.840 -0.039 0.000 0.918 122 L CB -2.098 39.936 42.059 -0.042 0.000 1.865 122 L HN -0.127 nan 8.230 nan 0.000 0.922 123 V N 0.175 120.075 119.914 -0.025 0.000 2.364 123 V HA 0.333 4.456 4.120 0.004 0.000 0.272 123 V C -1.527 174.554 176.094 -0.022 0.000 1.036 123 V CA -1.328 60.961 62.300 -0.019 0.000 0.880 123 V CB 1.258 33.074 31.823 -0.011 0.000 0.991 123 V HN -0.031 nan 8.190 nan 0.000 0.460 124 P HA 0.107 nan 4.420 nan 0.000 0.268 124 P C 0.024 177.314 177.300 -0.016 0.000 1.208 124 P CA -0.113 62.973 63.100 -0.024 0.000 0.777 124 P CB 0.468 32.155 31.700 -0.022 0.000 0.875 125 L N 1.408 122.622 121.223 -0.016 0.000 2.482 125 L HA 0.378 4.720 4.340 0.004 0.000 0.273 125 L C 1.092 177.958 176.870 -0.007 0.000 1.228 125 L CA 0.583 55.418 54.840 -0.008 0.000 0.827 125 L CB -0.777 41.278 42.059 -0.006 0.000 1.099 125 L HN 0.691 nan 8.230 nan 0.000 0.494 126 G N 1.637 110.435 108.800 -0.003 0.000 3.233 126 G HA2 -0.030 3.933 3.960 0.004 0.000 0.686 126 G HA3 -0.030 3.933 3.960 0.004 0.000 0.686 126 G C -1.080 173.819 174.900 -0.002 0.000 1.153 126 G CA -0.949 44.149 45.100 -0.002 0.000 0.853 126 G HN 0.468 nan 8.290 nan 0.000 0.582 127 R N 0.000 120.499 120.500 -0.001 0.000 2.786 127 R HA 0.000 4.342 4.340 0.004 0.000 0.208 127 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 127 R CB 0.000 30.300 30.300 0.000 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535