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 2flm_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.013 174.990 0.039 0.000 1.270 10 C CA 0.000 59.049 59.018 0.052 0.000 1.963 10 C CB 0.000 27.798 27.740 0.097 0.000 2.134 11 P HA 0.039 nan 4.420 nan 0.000 0.226 11 P C -0.033 177.279 177.300 0.020 0.000 1.153 11 P CA 0.708 63.867 63.100 0.098 0.000 0.777 11 P CB 0.479 32.311 31.700 0.220 0.000 0.794 12 L N -0.497 120.633 121.223 -0.153 0.000 2.476 12 L HA 0.580 4.920 4.340 0.001 0.000 0.269 12 L C -1.099 175.682 176.870 -0.148 0.000 0.965 12 L CA -0.676 54.044 54.840 -0.200 0.000 0.845 12 L CB 1.940 43.687 42.059 -0.519 0.000 1.259 12 L HN -0.225 nan 8.230 nan 0.000 0.403 13 M N 4.921 124.449 119.600 -0.119 0.000 2.572 13 M HA 0.689 5.170 4.480 0.001 0.000 0.299 13 M C -1.901 174.298 176.300 -0.168 0.000 1.205 13 M CA -0.642 54.535 55.300 -0.203 0.000 0.876 13 M CB 2.421 34.870 32.600 -0.251 0.000 1.728 13 M HN 0.354 nan 8.290 nan 0.000 0.458 14 V N 4.429 124.220 119.914 -0.206 0.000 2.588 14 V HA 0.571 4.691 4.120 0.001 0.000 0.304 14 V C -0.726 175.272 176.094 -0.160 0.000 1.042 14 V CA -0.838 61.373 62.300 -0.148 0.000 0.877 14 V CB 2.100 33.852 31.823 -0.119 0.000 0.996 14 V HN 0.826 nan 8.190 nan 0.000 0.425 15 K N 3.389 123.717 120.400 -0.119 0.000 2.378 15 K HA 0.896 5.217 4.320 0.001 0.000 0.252 15 K C -1.751 174.795 176.600 -0.090 0.000 0.931 15 K CA -0.771 55.455 56.287 -0.101 0.000 0.794 15 K CB 2.637 35.092 32.500 -0.075 0.000 1.181 15 K HN 0.326 nan 8.250 nan 0.000 0.425 16 V N 3.699 123.551 119.914 -0.103 0.000 2.638 16 V HA 0.435 4.556 4.120 0.001 0.000 0.306 16 V C -0.536 175.488 176.094 -0.117 0.000 1.052 16 V CA -0.904 61.319 62.300 -0.129 0.000 0.885 16 V CB 1.666 33.364 31.823 -0.208 0.000 0.999 16 V HN 0.692 nan 8.190 nan 0.000 0.424 17 L N 2.939 124.112 121.223 -0.082 0.000 2.330 17 L HA 0.655 4.995 4.340 0.001 0.000 0.271 17 L C -0.674 176.178 176.870 -0.030 0.000 1.013 17 L CA -0.563 54.252 54.840 -0.042 0.000 0.816 17 L CB 2.162 44.221 42.059 -0.001 0.000 1.287 17 L HN 0.599 nan 8.230 nan 0.000 0.435 18 D N 1.193 121.603 120.400 0.016 0.000 2.392 18 D HA 0.337 4.977 4.640 0.001 0.000 0.228 18 D C 0.356 176.757 176.300 0.169 0.000 1.074 18 D CA -0.334 53.733 54.000 0.111 0.000 0.838 18 D CB 2.213 43.093 40.800 0.133 0.000 1.067 18 D HN 0.604 nan 8.370 nan 0.000 0.511 19 A N 3.330 126.282 122.820 0.221 0.000 2.169 19 A HA 0.041 4.361 4.320 0.001 0.000 0.212 19 A C 1.835 179.529 177.584 0.184 0.000 1.153 19 A CA 0.450 52.593 52.037 0.175 0.000 0.756 19 A CB 0.158 19.256 19.000 0.164 0.000 0.813 19 A HN 0.482 nan 8.150 nan 0.000 0.471 20 V N -0.665 119.408 119.914 0.265 0.000 2.500 20 V HA -0.064 4.056 4.120 0.001 0.000 0.243 20 V C 2.360 178.561 176.094 0.179 0.000 1.039 20 V CA 1.732 64.169 62.300 0.227 0.000 1.053 20 V CB -0.559 31.452 31.823 0.312 0.000 0.695 20 V HN 0.488 nan 8.190 nan 0.000 0.463 21 R N 0.074 120.690 120.500 0.193 0.000 2.280 21 R HA 0.284 4.625 4.340 0.001 0.000 0.195 21 R C 1.310 177.670 176.300 0.100 0.000 0.935 21 R CA 0.602 56.783 56.100 0.136 0.000 1.033 21 R CB 0.237 30.619 30.300 0.138 0.000 0.964 21 R HN 0.548 nan 8.270 nan 0.000 0.489 22 G N 1.828 110.690 108.800 0.102 0.000 2.359 22 G HA2 -0.279 3.682 3.960 0.001 0.000 0.298 22 G HA3 -0.279 3.682 3.960 0.001 0.000 0.298 22 G C -0.267 174.669 174.900 0.060 0.000 1.030 22 G CA 0.581 45.725 45.100 0.073 0.000 1.149 22 G HN 0.423 nan 8.290 nan 0.000 0.512 23 S N -1.117 114.620 115.700 0.062 0.000 2.625 23 S HA 0.886 5.357 4.470 0.001 0.000 0.271 23 S C -3.029 171.591 174.600 0.033 0.000 1.161 23 S CA -1.302 56.926 58.200 0.048 0.000 0.820 23 S CB 2.985 66.219 63.200 0.056 0.000 1.137 23 S HN 0.211 nan 8.310 nan 0.000 0.470 24 P HA 0.338 nan 4.420 nan 0.000 0.269 24 P C -0.856 176.438 177.300 -0.011 0.000 1.215 24 P CA -0.097 62.999 63.100 -0.007 0.000 0.780 24 P CB 0.162 31.860 31.700 -0.004 0.000 0.898 25 A N 4.029 126.796 122.820 -0.089 0.000 2.316 25 A HA 0.483 4.803 4.320 0.001 0.000 0.311 25 A C 0.590 178.111 177.584 -0.105 0.000 1.339 25 A CA -0.727 51.195 52.037 -0.191 0.000 0.960 25 A CB -0.963 17.673 19.000 -0.607 0.000 1.152 25 A HN 0.598 nan 8.150 nan 0.000 0.547 26 I N -0.398 120.213 120.570 0.068 0.000 2.499 26 I HA 0.459 4.630 4.170 0.001 0.000 0.296 26 I C 0.035 176.209 176.117 0.094 0.000 0.992 26 I CA -0.607 60.725 61.300 0.053 0.000 1.297 26 I CB 0.887 38.914 38.000 0.045 0.000 1.410 26 I HN 0.583 nan 8.210 nan 0.000 0.507 27 N N 2.214 120.934 118.700 0.034 0.000 2.747 27 N HA -0.128 4.612 4.740 0.001 0.000 0.249 27 N C -0.677 174.868 175.510 0.057 0.000 1.107 27 N CA 0.625 53.696 53.050 0.036 0.000 0.707 27 N CB -1.409 37.101 38.487 0.038 0.000 1.054 27 N HN 0.519 nan 8.380 nan 0.000 0.555 28 V N 0.559 120.474 119.914 0.002 0.000 2.455 28 V HA 0.499 4.619 4.120 0.001 0.000 0.273 28 V C 1.151 177.225 176.094 -0.033 0.000 1.045 28 V CA -0.577 61.698 62.300 -0.042 0.000 0.976 28 V CB 1.188 32.881 31.823 -0.216 0.000 0.993 28 V HN 0.394 nan 8.190 nan 0.000 0.475 29 A N 5.645 128.472 122.820 0.011 0.000 2.425 29 A HA 0.628 4.948 4.320 0.001 0.000 0.249 29 A C -0.338 177.266 177.584 0.032 0.000 1.084 29 A CA -0.179 51.870 52.037 0.021 0.000 0.781 29 A CB 0.509 19.573 19.000 0.106 0.000 1.019 29 A HN 0.721 nan 8.150 nan 0.000 0.490 30 V N 3.595 123.485 119.914 -0.041 0.000 2.623 30 V HA 0.377 4.497 4.120 0.001 0.000 0.304 30 V C -1.156 174.847 176.094 -0.152 0.000 1.054 30 V CA -0.542 61.741 62.300 -0.029 0.000 0.882 30 V CB 1.750 33.525 31.823 -0.081 0.000 1.002 30 V HN 0.996 nan 8.190 nan 0.000 0.424 31 H N 2.101 121.118 119.070 -0.088 0.000 2.547 31 H HA 0.734 5.290 4.556 0.001 0.000 0.342 31 H C -0.574 174.581 175.328 -0.289 0.000 1.048 31 H CA -0.514 55.402 56.048 -0.220 0.000 1.204 31 H CB 2.040 31.691 29.762 -0.186 0.000 1.493 31 H HN 0.441 nan 8.280 nan 0.000 0.511 32 V N 4.417 124.155 119.914 -0.294 0.000 2.513 32 V HA 0.434 4.555 4.120 0.001 0.000 0.299 32 V C -0.626 175.276 176.094 -0.319 0.000 1.035 32 V CA -0.658 61.564 62.300 -0.130 0.000 0.889 32 V CB 0.792 32.688 31.823 0.121 0.000 0.988 32 V HN 0.533 nan 8.190 nan 0.000 0.440 33 F N 2.519 122.568 119.950 0.166 0.000 2.593 33 F HA 0.738 5.265 4.527 0.001 0.000 0.320 33 F C 0.120 176.044 175.800 0.206 0.000 1.060 33 F CA -0.844 57.287 58.000 0.219 0.000 0.940 33 F CB 1.922 41.005 39.000 0.139 0.000 1.268 33 F HN 0.304 nan 8.300 nan 0.000 0.475 34 R N 1.822 122.535 120.500 0.355 0.000 2.561 34 R HA 0.357 4.697 4.340 0.001 0.000 0.297 34 R C -0.989 175.310 176.300 -0.001 0.000 0.969 34 R CA -0.855 55.182 56.100 -0.104 0.000 0.879 34 R CB 1.625 31.634 30.300 -0.486 0.000 1.178 34 R HN 0.717 nan 8.270 nan 0.000 0.445 35 K N 2.527 122.784 120.400 -0.240 0.000 2.416 35 K HA 0.202 4.523 4.320 0.001 0.000 0.283 35 K C -0.591 175.817 176.600 -0.320 0.000 1.037 35 K CA 0.086 56.056 56.287 -0.528 0.000 0.995 35 K CB 0.974 33.005 32.500 -0.782 0.000 0.938 35 K HN 0.652 nan 8.250 nan 0.000 0.475 36 A N 3.038 125.703 122.820 -0.258 0.000 2.248 36 A HA 0.515 4.836 4.320 0.001 0.000 0.316 36 A C 1.140 178.630 177.584 -0.157 0.000 1.101 36 A CA 0.193 52.139 52.037 -0.152 0.000 0.875 36 A CB 0.749 19.698 19.000 -0.085 0.000 1.207 36 A HN 0.883 nan 8.150 nan 0.000 0.504 37 A N 0.132 122.889 122.820 -0.105 0.000 2.001 37 A HA -0.282 4.039 4.320 0.001 0.000 0.224 37 A C 1.324 178.851 177.584 -0.094 0.000 1.203 37 A CA 2.841 54.826 52.037 -0.087 0.000 0.667 37 A CB -0.836 18.130 19.000 -0.056 0.000 0.823 37 A HN 0.958 nan 8.150 nan 0.000 0.473 38 D N -3.666 116.674 120.400 -0.100 0.000 2.379 38 D HA 0.078 4.718 4.640 0.001 0.000 0.208 38 D C 0.362 176.584 176.300 -0.130 0.000 1.065 38 D CA 0.566 54.509 54.000 -0.095 0.000 0.848 38 D CB -0.145 40.614 40.800 -0.070 0.000 0.949 38 D HN 0.356 nan 8.370 nan 0.000 0.509 39 D N -0.911 119.376 120.400 -0.188 0.000 3.051 39 D HA -0.154 4.487 4.640 0.001 0.000 0.218 39 D C -0.723 175.385 176.300 -0.320 0.000 1.129 39 D CA 0.841 54.681 54.000 -0.265 0.000 0.868 39 D CB -1.197 39.478 40.800 -0.208 0.000 1.100 39 D HN 0.324 nan 8.370 nan 0.000 0.429 40 T N -1.002 113.385 114.554 -0.278 0.000 2.948 40 T HA 0.506 4.856 4.350 0.001 0.000 0.285 40 T C -0.592 173.898 174.700 -0.351 0.000 1.019 40 T CA -0.373 61.565 62.100 -0.270 0.000 1.013 40 T CB 0.754 69.561 68.868 -0.102 0.000 1.117 40 T HN 0.129 nan 8.240 nan 0.000 0.533 41 W N 2.641 123.902 121.300 -0.065 0.000 2.481 41 W HA 0.363 5.023 4.660 0.001 0.000 0.320 41 W C 0.672 177.256 176.519 0.109 0.000 1.209 41 W CA -0.489 56.832 57.345 -0.040 0.000 1.400 41 W CB 0.199 29.523 29.460 -0.226 0.000 1.361 41 W HN 0.565 nan 8.180 nan 0.000 0.456 42 E N 5.302 125.731 120.200 0.381 0.000 2.227 42 E HA 0.279 4.629 4.350 0.001 0.000 0.282 42 E C -2.178 174.694 176.600 0.453 0.000 1.015 42 E CA -2.406 54.188 56.400 0.323 0.000 0.823 42 E CB 1.201 31.015 29.700 0.190 0.000 1.081 42 E HN 0.015 nan 8.360 nan 0.000 0.396 43 P HA 0.006 nan 4.420 nan 0.000 0.268 43 P C -0.940 176.458 177.300 0.163 0.000 1.205 43 P CA 0.276 63.491 63.100 0.192 0.000 0.771 43 P CB 0.376 32.147 31.700 0.118 0.000 0.858 44 F N 2.811 122.708 119.950 -0.087 0.000 2.549 44 F HA 0.601 5.129 4.527 0.001 0.000 0.275 44 F C 0.146 175.918 175.800 -0.046 0.000 0.990 44 F CA 0.590 58.593 58.000 0.006 0.000 1.274 44 F CB 0.420 39.506 39.000 0.143 0.000 1.064 44 F HN 0.409 nan 8.300 nan 0.000 0.715 45 A N -0.359 122.384 122.820 -0.129 0.000 2.544 45 A HA 0.626 4.947 4.320 0.001 0.000 0.291 45 A C -1.186 176.265 177.584 -0.221 0.000 1.055 45 A CA 0.025 51.928 52.037 -0.223 0.000 0.651 45 A CB 0.422 19.294 19.000 -0.214 0.000 1.296 45 A HN 0.603 nan 8.150 nan 0.000 0.431 46 S N -0.893 114.658 115.700 -0.248 0.000 2.588 46 S HA 0.967 5.437 4.470 0.001 0.000 0.269 46 S C -0.248 174.195 174.600 -0.261 0.000 1.157 46 S CA 0.168 58.162 58.200 -0.344 0.000 0.824 46 S CB 1.138 63.989 63.200 -0.583 0.000 1.126 46 S HN 2.731 nan 8.310 nan 0.000 0.464 47 G N 0.356 108.996 108.800 -0.267 0.000 2.428 47 G HA2 0.650 4.611 3.960 0.001 0.000 0.304 47 G HA3 0.650 4.611 3.960 0.001 0.000 0.304 47 G C -2.209 172.603 174.900 -0.147 0.000 1.303 47 G CA -0.627 44.368 45.100 -0.174 0.000 0.825 47 G HN 1.093 nan 8.290 nan 0.000 0.484 48 K N -1.207 119.135 120.400 -0.096 0.000 2.477 48 K HA 0.733 5.053 4.320 0.001 0.000 0.255 48 K C -0.139 176.426 176.600 -0.058 0.000 0.952 48 K CA -0.621 55.624 56.287 -0.071 0.000 0.826 48 K CB 1.908 34.380 32.500 -0.046 0.000 1.331 48 K HN 0.801 nan 8.250 nan 0.000 0.437 49 T N -0.399 114.119 114.554 -0.061 0.000 2.926 49 T HA 0.148 4.498 4.350 0.001 0.000 0.307 49 T C 0.664 175.349 174.700 -0.026 0.000 1.059 49 T CA -0.379 61.687 62.100 -0.055 0.000 1.122 49 T CB 0.767 69.586 68.868 -0.081 0.000 0.972 49 T HN 0.724 nan 8.240 nan 0.000 0.545 50 S N 1.709 117.404 115.700 -0.010 0.000 2.652 50 S HA 0.247 4.718 4.470 0.001 0.000 0.267 50 S C 1.172 175.775 174.600 0.004 0.000 1.201 50 S CA -0.874 57.329 58.200 0.005 0.000 0.996 50 S CB 0.461 63.676 63.200 0.025 0.000 1.054 50 S HN 0.733 nan 8.310 nan 0.000 0.561 51 E N 0.897 121.101 120.200 0.008 0.000 2.267 51 E HA -0.108 4.242 4.350 0.001 0.000 0.197 51 E C 2.022 178.628 176.600 0.009 0.000 0.998 51 E CA 1.474 57.880 56.400 0.009 0.000 0.830 51 E CB -0.556 29.148 29.700 0.007 0.000 0.751 51 E HN 0.780 nan 8.360 nan 0.000 0.491 52 S N -0.988 114.720 115.700 0.012 0.000 2.593 52 S HA 0.204 4.675 4.470 0.001 0.000 0.217 52 S C 1.563 176.165 174.600 0.003 0.000 0.966 52 S CA 0.585 58.793 58.200 0.014 0.000 0.914 52 S CB 0.271 63.487 63.200 0.028 0.000 0.776 52 S HN 0.290 nan 8.310 nan 0.000 0.523 53 G N 0.630 109.423 108.800 -0.011 0.000 2.162 53 G HA2 -0.241 3.719 3.960 0.001 0.000 0.260 53 G HA3 -0.241 3.719 3.960 0.001 0.000 0.260 53 G C -0.264 174.602 174.900 -0.056 0.000 0.976 53 G CA 0.299 45.373 45.100 -0.044 0.000 0.655 53 G HN 0.629 nan 8.290 nan 0.000 0.533 54 E N -0.758 119.427 120.200 -0.025 0.000 2.222 54 E HA 0.667 5.018 4.350 0.001 0.000 0.272 54 E C -0.804 175.752 176.600 -0.072 0.000 0.982 54 E CA -1.014 55.350 56.400 -0.060 0.000 0.842 54 E CB 2.170 31.891 29.700 0.036 0.000 1.144 54 E HN 0.199 nan 8.360 nan 0.000 0.397 55 L N 2.687 123.785 121.223 -0.208 0.000 2.372 55 L HA 0.361 4.701 4.340 0.001 0.000 0.273 55 L C -1.531 175.150 176.870 -0.316 0.000 0.989 55 L CA -0.277 54.462 54.840 -0.169 0.000 0.841 55 L CB 0.740 42.714 42.059 -0.142 0.000 1.225 55 L HN 0.543 nan 8.230 nan 0.000 0.414 56 H N 2.643 121.678 119.070 -0.058 0.000 2.651 56 H HA 0.726 5.283 4.556 0.001 0.000 0.353 56 H C 0.804 176.093 175.328 -0.065 0.000 1.178 56 H CA -0.013 56.001 56.048 -0.056 0.000 1.224 56 H CB 1.867 31.602 29.762 -0.045 0.000 1.702 56 H HN 0.782 nan 8.280 nan 0.000 0.550 57 G N 0.558 109.402 108.800 0.072 0.000 2.176 57 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 57 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 57 G C 0.801 175.670 174.900 -0.051 0.000 1.024 57 G CA 0.591 45.693 45.100 0.004 0.000 0.755 57 G HN 0.526 nan 8.290 nan 0.000 0.507 58 L N -1.174 120.002 121.223 -0.079 0.000 2.093 58 L HA 0.200 4.541 4.340 0.001 0.000 0.208 58 L C 1.700 178.490 176.870 -0.133 0.000 1.085 58 L CA 1.949 56.722 54.840 -0.112 0.000 0.755 58 L CB -0.014 41.976 42.059 -0.115 0.000 0.904 58 L HN 0.482 nan 8.230 nan 0.000 0.435 59 T N -2.296 112.193 114.554 -0.108 0.000 2.711 59 T HA 0.397 4.748 4.350 0.001 0.000 0.302 59 T C -1.025 173.660 174.700 -0.024 0.000 1.373 59 T CA -0.222 61.827 62.100 -0.085 0.000 1.000 59 T CB 1.630 70.501 68.868 0.004 0.000 1.483 59 T HN 0.144 nan 8.240 nan 0.000 0.499 60 T N -0.131 114.451 114.554 0.047 0.000 2.924 60 T HA 0.554 4.905 4.350 0.001 0.000 0.291 60 T C 0.896 175.699 174.700 0.171 0.000 1.045 60 T CA -0.530 61.618 62.100 0.080 0.000 1.015 60 T CB 1.654 70.557 68.868 0.058 0.000 1.103 60 T HN 0.599 nan 8.240 nan 0.000 0.496 61 E N 1.143 121.434 120.200 0.152 0.000 2.097 61 E HA -0.190 4.160 4.350 0.001 0.000 0.196 61 E C 1.678 178.387 176.600 0.183 0.000 1.000 61 E CA 1.598 58.111 56.400 0.187 0.000 0.804 61 E CB -0.620 29.156 29.700 0.127 0.000 0.740 61 E HN 0.868 nan 8.360 nan 0.000 0.454 62 E N 0.275 120.557 120.200 0.136 0.000 2.110 62 E HA -0.178 4.172 4.350 0.001 0.000 0.193 62 E C 2.074 178.772 176.600 0.164 0.000 0.988 62 E CA 1.091 57.564 56.400 0.122 0.000 0.804 62 E CB -0.006 29.744 29.700 0.084 0.000 0.745 62 E HN 0.437 nan 8.360 nan 0.000 0.458 63 E N -0.293 120.030 120.200 0.204 0.000 2.216 63 E HA -0.118 4.233 4.350 0.001 0.000 0.192 63 E C 0.052 176.957 176.600 0.509 0.000 0.988 63 E CA 0.052 56.614 56.400 0.270 0.000 0.834 63 E CB 0.153 29.953 29.700 0.168 0.000 0.772 63 E HN 0.049 nan 8.360 nan 0.000 0.479 64 F N 3.192 123.316 119.950 0.291 0.000 2.626 64 F HA 0.140 4.667 4.527 0.000 0.000 0.353 64 F C 0.067 175.950 175.800 0.140 0.000 1.230 64 F CA -1.156 56.986 58.000 0.236 0.000 1.298 64 F CB -0.456 38.616 39.000 0.120 0.000 1.670 64 F HN -0.242 nan 8.300 nan 0.000 0.633 65 V N 0.628 120.616 119.914 0.124 0.000 3.441 65 V HA 0.360 4.481 4.120 0.001 0.000 0.300 65 V C 0.722 176.763 176.094 -0.088 0.000 1.062 65 V CA -1.066 61.243 62.300 0.014 0.000 1.064 65 V CB 0.624 32.494 31.823 0.078 0.000 1.197 65 V HN 0.415 nan 8.190 nan 0.000 0.451 66 E N 0.562 120.721 120.200 -0.069 0.000 2.442 66 E HA 0.446 4.797 4.350 0.001 0.000 0.262 66 E C 0.060 176.615 176.600 -0.075 0.000 1.004 66 E CA 1.236 57.593 56.400 -0.073 0.000 0.928 66 E CB 0.620 30.290 29.700 -0.050 0.000 0.937 66 E HN 1.254 nan 8.360 nan 0.000 0.446 67 G N 2.780 111.523 108.800 -0.095 0.000 2.315 67 G HA2 0.222 4.182 3.960 0.001 0.000 0.294 67 G HA3 0.222 4.182 3.960 0.001 0.000 0.294 67 G C -1.219 173.505 174.900 -0.293 0.000 1.300 67 G CA -0.834 44.103 45.100 -0.271 0.000 0.843 67 G HN 0.469 nan 8.290 nan 0.000 0.527 68 I N 0.964 121.304 120.570 -0.383 0.000 2.315 68 I HA 0.405 4.575 4.170 0.001 0.000 0.291 68 I C -0.837 175.055 176.117 -0.376 0.000 1.006 68 I CA -0.536 60.607 61.300 -0.263 0.000 1.265 68 I CB 0.990 38.906 38.000 -0.140 0.000 1.387 68 I HN 0.361 nan 8.210 nan 0.000 0.475 69 Y N 5.148 125.238 120.300 -0.351 0.000 2.446 69 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 69 Y C 0.098 175.806 175.900 -0.320 0.000 1.055 69 Y CA -0.754 57.123 58.100 -0.373 0.000 1.101 69 Y CB 1.749 39.786 38.460 -0.705 0.000 1.221 69 Y HN 0.394 nan 8.280 nan 0.000 0.460 70 K N 2.200 122.561 120.400 -0.065 0.000 2.394 70 K HA 0.628 4.949 4.320 0.001 0.000 0.260 70 K C -1.893 174.724 176.600 0.027 0.000 0.967 70 K CA -0.540 55.607 56.287 -0.234 0.000 0.855 70 K CB 1.009 32.989 32.500 -0.866 0.000 1.101 70 K HN 0.521 nan 8.250 nan 0.000 0.433 71 V N 4.563 124.529 119.914 0.086 0.000 2.333 71 V HA 0.197 4.317 4.120 0.001 0.000 0.274 71 V C -0.202 175.903 176.094 0.018 0.000 1.028 71 V CA -0.581 61.777 62.300 0.096 0.000 0.851 71 V CB 1.036 32.953 31.823 0.158 0.000 1.000 71 V HN 0.793 nan 8.190 nan 0.000 0.456 72 E N 5.636 125.854 120.200 0.030 0.000 2.134 72 E HA 0.492 4.842 4.350 0.001 0.000 0.278 72 E C -1.101 175.491 176.600 -0.014 0.000 0.959 72 E CA -0.587 55.780 56.400 -0.055 0.000 0.783 72 E CB 1.142 30.824 29.700 -0.029 0.000 1.095 72 E HN 0.647 nan 8.360 nan 0.000 0.399 73 I N 4.256 124.786 120.570 -0.067 0.000 2.330 73 I HA 0.145 4.316 4.170 0.001 0.000 0.289 73 I C -0.537 175.568 176.117 -0.020 0.000 1.001 73 I CA -0.809 60.457 61.300 -0.057 0.000 1.193 73 I CB 1.364 39.295 38.000 -0.114 0.000 1.345 73 I HN 0.403 nan 8.210 nan 0.000 0.461 74 D N 5.301 125.719 120.400 0.030 0.000 2.608 74 D HA 0.023 4.663 4.640 0.001 0.000 0.224 74 D C 1.647 177.983 176.300 0.060 0.000 1.123 74 D CA 0.075 54.123 54.000 0.080 0.000 1.030 74 D CB 0.578 41.447 40.800 0.115 0.000 1.093 74 D HN 0.624 nan 8.370 nan 0.000 0.497 75 T N -1.805 112.779 114.554 0.051 0.000 2.904 75 T HA -0.169 4.181 4.350 0.001 0.000 0.267 75 T C 1.749 176.588 174.700 0.231 0.000 1.059 75 T CA 0.621 62.764 62.100 0.073 0.000 1.137 75 T CB 0.219 69.141 68.868 0.090 0.000 0.879 75 T HN 0.186 nan 8.240 nan 0.000 0.467 76 K N 1.073 121.593 120.400 0.200 0.000 2.026 76 K HA -0.075 4.246 4.320 0.001 0.000 0.208 76 K C 2.519 179.220 176.600 0.168 0.000 1.048 76 K CA 1.552 57.957 56.287 0.197 0.000 0.929 76 K CB -0.305 32.237 32.500 0.070 0.000 0.713 76 K HN 0.351 nan 8.250 nan 0.000 0.439 77 S N -0.056 115.715 115.700 0.118 0.000 2.383 77 S HA -0.146 4.324 4.470 0.001 0.000 0.227 77 S C 1.541 176.189 174.600 0.080 0.000 1.026 77 S CA 1.026 59.278 58.200 0.087 0.000 0.981 77 S CB -0.437 62.806 63.200 0.073 0.000 0.818 77 S HN 0.429 nan 8.310 nan 0.000 0.472 78 Y N 1.014 121.274 120.300 -0.067 0.000 2.097 78 Y HA -0.214 4.336 4.550 0.001 0.000 0.282 78 Y C 1.842 177.637 175.900 -0.175 0.000 1.152 78 Y CA 1.447 59.430 58.100 -0.195 0.000 1.136 78 Y CB -0.568 37.659 38.460 -0.389 0.000 0.975 78 Y HN 0.270 nan 8.280 nan 0.000 0.498 79 W N 0.759 122.089 121.300 0.051 0.000 2.388 79 W HA -0.079 4.581 4.660 0.001 0.000 0.294 79 W C 2.369 178.838 176.519 -0.083 0.000 1.212 79 W CA 1.210 58.525 57.345 -0.051 0.000 1.271 79 W CB -0.136 29.367 29.460 0.072 0.000 1.126 79 W HN -0.102 nan 8.180 nan 0.000 0.535 80 K N 0.005 120.502 120.400 0.162 0.000 2.155 80 K HA -0.029 4.292 4.320 0.001 0.000 0.203 80 K C 2.172 178.783 176.600 0.019 0.000 1.052 80 K CA 1.119 57.456 56.287 0.084 0.000 0.948 80 K CB -0.380 32.161 32.500 0.068 0.000 0.728 80 K HN 0.091 nan 8.250 nan 0.000 0.448 81 A N 1.057 123.859 122.820 -0.031 0.000 2.067 81 A HA -0.053 4.267 4.320 0.001 0.000 0.219 81 A C 1.791 179.324 177.584 -0.085 0.000 1.158 81 A CA 0.998 52.999 52.037 -0.060 0.000 0.661 81 A CB -0.299 18.653 19.000 -0.080 0.000 0.801 81 A HN 0.168 nan 8.150 nan 0.000 0.452 82 L N -1.096 120.056 121.223 -0.118 0.000 2.611 82 L HA 0.228 4.568 4.340 0.001 0.000 0.229 82 L C 1.494 178.364 176.870 0.000 0.000 1.137 82 L CA 0.435 55.220 54.840 -0.092 0.000 0.901 82 L CB -0.103 41.856 42.059 -0.168 0.000 1.098 82 L HN 0.526 nan 8.230 nan 0.000 0.456 83 G N 1.105 109.914 108.800 0.016 0.000 2.176 83 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 83 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 83 G C 0.082 175.017 174.900 0.058 0.000 1.024 83 G CA 0.034 45.153 45.100 0.033 0.000 0.755 83 G HN 0.321 nan 8.290 nan 0.000 0.507 84 I N 0.661 121.291 120.570 0.100 0.000 2.530 84 I HA 0.374 4.544 4.170 0.001 0.000 0.297 84 I C 0.203 176.376 176.117 0.092 0.000 1.011 84 I CA -0.841 60.523 61.300 0.108 0.000 1.107 84 I CB 2.120 40.230 38.000 0.183 0.000 1.285 84 I HN 0.056 nan 8.210 nan 0.000 0.436 85 S N 7.053 122.774 115.700 0.035 0.000 2.409 85 S HA 0.356 4.827 4.470 0.001 0.000 0.308 85 S C -2.081 172.474 174.600 -0.075 0.000 1.080 85 S CA -0.956 57.249 58.200 0.009 0.000 1.081 85 S CB 0.029 63.241 63.200 0.020 0.000 1.009 85 S HN 0.457 nan 8.310 nan 0.000 0.502 86 P HA 0.404 nan 4.420 nan 0.000 0.289 86 P C 0.425 177.533 177.300 -0.320 0.000 1.300 86 P CA -0.926 61.996 63.100 -0.295 0.000 0.828 86 P CB 0.983 32.602 31.700 -0.134 0.000 1.235 87 F N 0.039 119.564 119.950 -0.707 0.000 2.118 87 F HA -0.006 4.522 4.527 0.001 0.000 0.293 87 F C 0.997 176.544 175.800 -0.422 0.000 1.102 87 F CA 0.860 58.444 58.000 -0.693 0.000 1.247 87 F CB -0.234 38.198 39.000 -0.947 0.000 1.017 87 F HN 0.290 nan 8.300 nan 0.000 0.475 88 H N 0.153 119.163 119.070 -0.100 0.000 2.505 88 H HA 0.145 4.701 4.556 0.001 0.000 0.351 88 H C 1.064 176.292 175.328 -0.165 0.000 1.151 88 H CA -0.336 55.633 56.048 -0.132 0.000 1.339 88 H CB 0.720 30.568 29.762 0.144 0.000 1.483 88 H HN 0.041 nan 8.280 nan 0.000 0.558 89 E N 1.136 121.249 120.200 -0.146 0.000 2.112 89 E HA -0.037 4.314 4.350 0.001 0.000 0.190 89 E C 0.239 176.677 176.600 -0.271 0.000 0.979 89 E CA 1.072 57.279 56.400 -0.323 0.000 0.814 89 E CB 0.204 29.535 29.700 -0.614 0.000 0.762 89 E HN 0.807 nan 8.360 nan 0.000 0.460 90 H N -3.422 115.641 119.070 -0.012 0.000 2.849 90 H HA 0.657 5.214 4.556 0.001 0.000 0.271 90 H C -1.307 173.884 175.328 -0.228 0.000 1.461 90 H CA -0.921 55.075 56.048 -0.087 0.000 1.146 90 H CB 0.911 30.630 29.762 -0.071 0.000 1.834 90 H HN -0.027 nan 8.280 nan 0.000 0.555 91 A N 0.735 123.467 122.820 -0.145 0.000 2.350 91 A HA 0.573 4.894 4.320 0.001 0.000 0.324 91 A C -0.771 176.693 177.584 -0.200 0.000 1.118 91 A CA -0.490 51.270 52.037 -0.461 0.000 0.783 91 A CB 1.916 20.405 19.000 -0.852 0.000 1.236 91 A HN 0.649 nan 8.150 nan 0.000 0.457 92 E N 0.495 120.636 120.200 -0.097 0.000 2.272 92 E HA 0.630 4.981 4.350 0.001 0.000 0.269 92 E C -1.754 174.847 176.600 0.001 0.000 0.877 92 E CA -0.366 55.968 56.400 -0.110 0.000 0.755 92 E CB 2.230 31.845 29.700 -0.141 0.000 1.192 92 E HN 0.401 nan 8.360 nan 0.000 0.422 93 V N 4.133 124.062 119.914 0.024 0.000 2.488 93 V HA 0.428 4.548 4.120 0.001 0.000 0.293 93 V C -1.006 175.221 176.094 0.221 0.000 1.027 93 V CA -0.791 61.585 62.300 0.127 0.000 0.862 93 V CB 1.668 33.567 31.823 0.126 0.000 1.008 93 V HN 0.496 nan 8.190 nan 0.000 0.428 94 V N 6.560 126.610 119.914 0.228 0.000 2.487 94 V HA 0.755 4.875 4.120 0.001 0.000 0.298 94 V C -0.636 175.662 176.094 0.340 0.000 1.028 94 V CA -0.540 61.877 62.300 0.194 0.000 0.860 94 V CB 1.391 33.281 31.823 0.112 0.000 0.991 94 V HN 0.817 nan 8.190 nan 0.000 0.427 95 F N 0.924 120.938 119.950 0.105 0.000 2.654 95 F HA 0.711 5.238 4.527 0.001 0.000 0.308 95 F C -0.349 175.503 175.800 0.087 0.000 1.108 95 F CA -0.969 57.080 58.000 0.081 0.000 0.957 95 F CB 1.101 40.130 39.000 0.048 0.000 1.309 95 F HN 0.239 nan 8.300 nan 0.000 0.446 96 T N 2.268 116.911 114.554 0.149 0.000 2.832 96 T HA 0.682 5.032 4.350 0.001 0.000 0.296 96 T C -0.120 174.653 174.700 0.121 0.000 0.968 96 T CA 0.160 62.294 62.100 0.056 0.000 1.107 96 T CB 0.872 69.780 68.868 0.065 0.000 0.916 96 T HN 0.939 nan 8.240 nan 0.000 0.517 97 A N 3.425 126.239 122.820 -0.010 0.000 2.374 97 A HA 0.689 5.009 4.320 0.001 0.000 0.317 97 A C 0.541 178.079 177.584 -0.077 0.000 1.094 97 A CA -0.893 51.078 52.037 -0.110 0.000 0.765 97 A CB 0.612 19.290 19.000 -0.536 0.000 1.268 97 A HN 0.816 nan 8.150 nan 0.000 0.438 98 N N 0.515 119.261 118.700 0.077 0.000 2.741 98 N HA -0.185 4.556 4.740 0.001 0.000 0.251 98 N C 0.147 175.666 175.510 0.015 0.000 1.112 98 N CA 1.382 54.445 53.050 0.021 0.000 0.750 98 N CB -0.672 37.725 38.487 -0.150 0.000 1.119 98 N HN 0.831 nan 8.380 nan 0.000 0.561 99 D N 0.033 120.459 120.400 0.042 0.000 2.347 99 D HA 0.097 4.737 4.640 0.001 0.000 0.215 99 D C 0.207 176.525 176.300 0.030 0.000 0.976 99 D CA 0.827 54.843 54.000 0.026 0.000 0.884 99 D CB 0.135 40.952 40.800 0.029 0.000 0.915 99 D HN 0.289 nan 8.370 nan 0.000 0.526 100 S N -0.255 115.471 115.700 0.043 0.000 2.661 100 S HA 0.572 5.043 4.470 0.001 0.000 0.245 100 S C 0.327 174.945 174.600 0.029 0.000 1.117 100 S CA -0.128 58.092 58.200 0.032 0.000 1.091 100 S CB 0.820 64.041 63.200 0.035 0.000 0.887 100 S HN 0.440 nan 8.310 nan 0.000 0.491 101 G N 2.835 111.651 108.800 0.027 0.000 2.756 101 G HA2 -0.107 3.853 3.960 0.001 0.000 0.678 101 G HA3 -0.107 3.853 3.960 0.001 0.000 0.678 101 G C -3.412 171.511 174.900 0.037 0.000 1.349 101 G CA -1.374 43.741 45.100 0.025 0.000 0.847 101 G HN 0.165 nan 8.290 nan 0.000 0.548 102 P HA 0.373 nan 4.420 nan 0.000 0.268 102 P C -0.117 177.217 177.300 0.058 0.000 1.204 102 P CA 0.189 63.328 63.100 0.065 0.000 0.768 102 P CB 0.658 32.399 31.700 0.069 0.000 0.842 103 R N 2.461 123.017 120.500 0.094 0.000 2.888 103 R HA 0.522 4.862 4.340 0.001 0.000 0.264 103 R C 0.132 176.402 176.300 -0.051 0.000 1.045 103 R CA -1.000 55.047 56.100 -0.088 0.000 0.962 103 R CB 1.734 31.821 30.300 -0.355 0.000 1.210 103 R HN 0.454 nan 8.270 nan 0.000 0.479 104 R N 0.984 121.363 120.500 -0.203 0.000 2.393 104 R HA 0.423 4.764 4.340 0.001 0.000 0.310 104 R C -0.925 175.201 176.300 -0.291 0.000 0.968 104 R CA -0.490 55.560 56.100 -0.083 0.000 0.867 104 R CB 1.220 31.496 30.300 -0.039 0.000 1.124 104 R HN 0.446 nan 8.270 nan 0.000 0.450 105 Y N 0.442 120.772 120.300 0.049 0.000 2.341 105 Y HA 0.300 4.851 4.550 0.001 0.000 0.338 105 Y C 0.206 176.061 175.900 -0.076 0.000 0.965 105 Y CA -0.591 57.498 58.100 -0.018 0.000 1.108 105 Y CB 2.495 40.969 38.460 0.023 0.000 1.180 105 Y HN 0.390 nan 8.280 nan 0.000 0.458 106 T N 5.151 119.715 114.554 0.017 0.000 2.792 106 T HA 0.492 4.842 4.350 0.001 0.000 0.280 106 T C -0.644 174.021 174.700 -0.058 0.000 0.990 106 T CA -0.542 61.537 62.100 -0.035 0.000 0.960 106 T CB 0.620 69.459 68.868 -0.049 0.000 0.939 106 T HN 0.229 nan 8.240 nan 0.000 0.439 107 I N 3.305 123.831 120.570 -0.074 0.000 2.312 107 I HA 0.544 4.714 4.170 0.001 0.000 0.290 107 I C 0.433 176.511 176.117 -0.066 0.000 1.008 107 I CA -1.194 60.057 61.300 -0.082 0.000 1.226 107 I CB 0.435 38.389 38.000 -0.076 0.000 1.371 107 I HN 0.678 nan 8.210 nan 0.000 0.468 108 A N 5.651 128.441 122.820 -0.050 0.000 2.317 108 A HA 0.927 5.247 4.320 0.001 0.000 0.327 108 A C -0.254 177.319 177.584 -0.019 0.000 1.178 108 A CA -0.425 51.589 52.037 -0.039 0.000 0.817 108 A CB 1.193 20.175 19.000 -0.030 0.000 1.189 108 A HN 0.814 nan 8.150 nan 0.000 0.489 109 A N 1.472 124.279 122.820 -0.022 0.000 2.435 109 A HA 0.745 5.065 4.320 0.001 0.000 0.304 109 A C -1.454 176.137 177.584 0.012 0.000 1.064 109 A CA -0.453 51.590 52.037 0.009 0.000 0.727 109 A CB 1.400 20.394 19.000 -0.010 0.000 1.284 109 A HN 1.586 nan 8.150 nan 0.000 0.415 110 L N 2.078 123.339 121.223 0.063 0.000 2.356 110 L HA 0.716 5.057 4.340 0.001 0.000 0.277 110 L C -1.433 175.532 176.870 0.157 0.000 0.996 110 L CA -0.284 54.604 54.840 0.080 0.000 0.822 110 L CB 1.260 43.364 42.059 0.076 0.000 1.256 110 L HN 0.620 nan 8.230 nan 0.000 0.413 111 L N 4.226 125.557 121.223 0.180 0.000 2.341 111 L HA 0.721 5.062 4.340 0.001 0.000 0.278 111 L C -0.203 177.002 176.870 0.557 0.000 1.005 111 L CA -0.401 54.657 54.840 0.363 0.000 0.818 111 L CB 1.846 44.069 42.059 0.274 0.000 1.259 111 L HN 0.618 nan 8.230 nan 0.000 0.418 112 S N 1.848 117.861 115.700 0.522 0.000 2.632 112 S HA 0.451 4.921 4.470 0.001 0.000 0.289 112 S C -2.052 172.547 174.600 -0.001 0.000 1.115 112 S CA -1.031 57.364 58.200 0.326 0.000 0.889 112 S CB 2.383 65.688 63.200 0.176 0.000 1.116 112 S HN 0.368 nan 8.310 nan 0.000 0.486 113 P HA -0.092 nan 4.420 nan 0.000 0.217 113 P C 0.008 177.135 177.300 -0.288 0.000 1.148 113 P CA 1.485 64.088 63.100 -0.829 0.000 0.828 113 P CB 0.031 31.322 31.700 -0.682 0.000 0.783 114 Y N -2.290 117.984 120.300 -0.042 0.000 2.612 114 Y HA 0.445 4.996 4.550 0.001 0.000 0.250 114 Y C 0.575 176.596 175.900 0.202 0.000 1.175 114 Y CA -0.125 57.992 58.100 0.029 0.000 1.205 114 Y CB 0.705 39.080 38.460 -0.142 0.000 1.201 114 Y HN -0.193 nan 8.280 nan 0.000 0.532 115 S N 0.278 116.211 115.700 0.388 0.000 2.543 115 S HA 0.603 5.073 4.470 0.001 0.000 0.273 115 S C -1.575 173.189 174.600 0.274 0.000 1.152 115 S CA -0.521 57.842 58.200 0.272 0.000 0.910 115 S CB 0.556 63.835 63.200 0.132 0.000 1.105 115 S HN 0.228 nan 8.310 nan 0.000 0.465 116 Y N 0.532 120.850 120.300 0.031 0.000 2.615 116 Y HA 0.874 5.425 4.550 0.001 0.000 0.341 116 Y C -0.563 175.335 175.900 -0.003 0.000 1.089 116 Y CA -0.991 57.122 58.100 0.020 0.000 1.049 116 Y CB 1.235 39.686 38.460 -0.016 0.000 1.296 116 Y HN 0.561 nan 8.280 nan 0.000 0.470 117 S N 0.620 116.415 115.700 0.159 0.000 2.541 117 S HA 0.702 5.173 4.470 0.001 0.000 0.280 117 S C -1.520 173.168 174.600 0.148 0.000 1.112 117 S CA -0.299 57.932 58.200 0.052 0.000 0.925 117 S CB 1.914 65.128 63.200 0.023 0.000 1.067 117 S HN 1.054 nan 8.310 nan 0.000 0.479 118 T N 2.017 116.636 114.554 0.108 0.000 2.893 118 T HA 0.696 5.047 4.350 0.001 0.000 0.293 118 T C -1.057 173.662 174.700 0.031 0.000 1.027 118 T CA -0.228 61.921 62.100 0.082 0.000 0.988 118 T CB 1.784 70.717 68.868 0.108 0.000 1.043 118 T HN 0.655 nan 8.240 nan 0.000 0.461 119 T N 1.983 116.541 114.554 0.005 0.000 2.906 119 T HA 0.781 5.131 4.350 0.001 0.000 0.295 119 T C -1.276 173.400 174.700 -0.039 0.000 1.061 119 T CA -0.393 61.699 62.100 -0.012 0.000 1.000 119 T CB 1.281 70.144 68.868 -0.009 0.000 1.103 119 T HN 0.908 nan 8.240 nan 0.000 0.486 120 A N 2.616 125.405 122.820 -0.051 0.000 2.330 120 A HA 0.764 5.085 4.320 0.001 0.000 0.327 120 A C -0.907 176.644 177.584 -0.055 0.000 1.155 120 A CA -0.527 51.462 52.037 -0.080 0.000 0.803 120 A CB 1.168 20.099 19.000 -0.115 0.000 1.208 120 A HN 0.687 nan 8.150 nan 0.000 0.477 121 V N 3.284 123.163 119.914 -0.059 0.000 2.357 121 V HA 0.433 4.554 4.120 0.001 0.000 0.284 121 V C -0.476 175.556 176.094 -0.102 0.000 1.018 121 V CA -0.414 61.848 62.300 -0.063 0.000 0.841 121 V CB 1.322 33.114 31.823 -0.051 0.000 0.991 121 V HN 0.634 nan 8.190 nan 0.000 0.437 122 V N 4.567 124.402 119.914 -0.131 0.000 2.409 122 V HA 0.698 4.818 4.120 0.001 0.000 0.291 122 V C 0.231 176.207 176.094 -0.196 0.000 1.020 122 V CA -0.348 61.801 62.300 -0.252 0.000 0.848 122 V CB 1.989 33.661 31.823 -0.252 0.000 0.990 122 V HN 0.995 nan 8.190 nan 0.000 0.430 123 T N 0.987 115.407 114.554 -0.224 0.000 2.916 123 T HA 0.612 4.963 4.350 0.001 0.000 0.292 123 T C -0.553 174.066 174.700 -0.135 0.000 1.055 123 T CA -0.760 61.257 62.100 -0.138 0.000 1.009 123 T CB 2.448 71.262 68.868 -0.090 0.000 1.118 123 T HN 0.482 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.651 118.700 -0.081 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 124 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667