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 2fbr_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 0.000 174.993 174.990 0.006 0.000 1.270 10 C CA 0.000 59.032 59.018 0.023 0.000 1.963 10 C CB 0.000 27.745 27.740 0.008 0.000 2.134 11 P HA 0.235 nan 4.420 nan 0.000 0.249 11 P C -0.242 177.045 177.300 -0.023 0.000 1.229 11 P CA 0.572 63.721 63.100 0.082 0.000 0.788 11 P CB 0.285 32.156 31.700 0.285 0.000 1.072 12 L N 0.045 121.141 121.223 -0.211 0.000 2.482 12 L HA 0.574 4.913 4.340 -0.003 0.000 0.269 12 L C -1.159 175.587 176.870 -0.205 0.000 0.967 12 L CA -0.591 54.089 54.840 -0.267 0.000 0.851 12 L CB 1.949 43.634 42.059 -0.624 0.000 1.242 12 L HN -0.224 nan 8.230 nan 0.000 0.404 13 M N 4.969 124.468 119.600 -0.168 0.000 2.518 13 M HA 0.700 5.178 4.480 -0.003 0.000 0.300 13 M C -1.861 174.334 176.300 -0.175 0.000 1.175 13 M CA -0.651 54.505 55.300 -0.240 0.000 0.890 13 M CB 2.394 34.793 32.600 -0.336 0.000 1.710 13 M HN 0.350 nan 8.290 nan 0.000 0.453 14 V N 4.126 123.931 119.914 -0.183 0.000 2.588 14 V HA 0.566 4.684 4.120 -0.003 0.000 0.304 14 V C -0.848 175.176 176.094 -0.117 0.000 1.042 14 V CA -0.824 61.403 62.300 -0.122 0.000 0.877 14 V CB 2.141 33.905 31.823 -0.098 0.000 0.996 14 V HN 0.851 nan 8.190 nan 0.000 0.425 15 K N 3.254 123.602 120.400 -0.087 0.000 2.443 15 K HA 0.914 5.232 4.320 -0.003 0.000 0.252 15 K C -1.798 174.764 176.600 -0.063 0.000 0.933 15 K CA -0.797 55.450 56.287 -0.065 0.000 0.792 15 K CB 2.574 35.047 32.500 -0.045 0.000 1.185 15 K HN 0.321 nan 8.250 nan 0.000 0.425 16 V N 3.877 123.745 119.914 -0.076 0.000 2.709 16 V HA 0.452 4.570 4.120 -0.003 0.000 0.308 16 V C -0.673 175.365 176.094 -0.094 0.000 1.062 16 V CA -0.901 61.336 62.300 -0.105 0.000 0.901 16 V CB 1.663 33.375 31.823 -0.185 0.000 1.003 16 V HN 0.710 nan 8.190 nan 0.000 0.425 17 L N 2.927 124.112 121.223 -0.064 0.000 2.342 17 L HA 0.647 4.986 4.340 -0.003 0.000 0.271 17 L C -0.718 176.145 176.870 -0.012 0.000 1.008 17 L CA -0.540 54.285 54.840 -0.026 0.000 0.818 17 L CB 2.165 44.231 42.059 0.012 0.000 1.296 17 L HN 0.598 nan 8.230 nan 0.000 0.427 18 D N 1.309 121.729 120.400 0.032 0.000 2.329 18 D HA 0.348 4.986 4.640 -0.003 0.000 0.232 18 D C 0.320 176.728 176.300 0.180 0.000 1.088 18 D CA -0.308 53.773 54.000 0.134 0.000 0.835 18 D CB 2.278 43.173 40.800 0.159 0.000 1.078 18 D HN 0.616 nan 8.370 nan 0.000 0.495 19 A N 3.347 126.305 122.820 0.229 0.000 2.169 19 A HA 0.055 4.373 4.320 -0.003 0.000 0.212 19 A C 1.828 179.520 177.584 0.180 0.000 1.153 19 A CA 0.371 52.514 52.037 0.177 0.000 0.756 19 A CB 0.182 19.281 19.000 0.164 0.000 0.813 19 A HN 0.481 nan 8.150 nan 0.000 0.471 20 V N -0.542 119.524 119.914 0.252 0.000 2.500 20 V HA -0.078 4.040 4.120 -0.003 0.000 0.243 20 V C 2.375 178.572 176.094 0.171 0.000 1.039 20 V CA 1.752 64.178 62.300 0.211 0.000 1.053 20 V CB -0.570 31.417 31.823 0.275 0.000 0.695 20 V HN 0.497 nan 8.190 nan 0.000 0.463 21 R N 0.134 120.748 120.500 0.189 0.000 2.254 21 R HA 0.287 4.626 4.340 -0.003 0.000 0.195 21 R C 1.371 177.731 176.300 0.100 0.000 0.957 21 R CA 0.627 56.809 56.100 0.135 0.000 1.024 21 R CB 0.169 30.553 30.300 0.140 0.000 0.952 21 R HN 0.542 nan 8.270 nan 0.000 0.484 22 G N 1.838 110.700 108.800 0.102 0.000 2.333 22 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.296 22 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.296 22 G C -0.249 174.688 174.900 0.062 0.000 1.059 22 G CA 0.528 45.673 45.100 0.075 0.000 1.050 22 G HN 0.430 nan 8.290 nan 0.000 0.508 23 S N -1.164 114.576 115.700 0.067 0.000 2.607 23 S HA 0.884 5.353 4.470 -0.003 0.000 0.273 23 S C -2.891 171.733 174.600 0.040 0.000 1.148 23 S CA -1.209 57.023 58.200 0.053 0.000 0.833 23 S CB 3.133 66.370 63.200 0.062 0.000 1.130 23 S HN 0.263 nan 8.310 nan 0.000 0.470 24 P HA 0.255 nan 4.420 nan 0.000 0.267 24 P C -0.659 176.641 177.300 -0.000 0.000 1.200 24 P CA 0.029 63.131 63.100 0.003 0.000 0.772 24 P CB 0.131 31.834 31.700 0.004 0.000 0.855 25 A N 4.775 127.548 122.820 -0.077 0.000 2.415 25 A HA 0.430 4.749 4.320 -0.003 0.000 0.309 25 A C 0.735 178.260 177.584 -0.097 0.000 1.356 25 A CA -0.723 51.207 52.037 -0.180 0.000 0.998 25 A CB -1.022 17.626 19.000 -0.588 0.000 1.145 25 A HN 0.610 nan 8.150 nan 0.000 0.545 26 I N -0.448 120.163 120.570 0.070 0.000 2.499 26 I HA 0.442 4.610 4.170 -0.003 0.000 0.296 26 I C 0.216 176.391 176.117 0.096 0.000 0.992 26 I CA -0.559 60.775 61.300 0.055 0.000 1.297 26 I CB 0.727 38.758 38.000 0.050 0.000 1.410 26 I HN 0.828 nan 8.210 nan 0.000 0.507 27 N N 1.576 120.299 118.700 0.039 0.000 2.747 27 N HA -0.132 4.606 4.740 -0.003 0.000 0.249 27 N C -0.827 174.719 175.510 0.061 0.000 1.107 27 N CA 0.335 53.410 53.050 0.041 0.000 0.707 27 N CB -1.214 37.297 38.487 0.042 0.000 1.054 27 N HN 0.455 nan 8.380 nan 0.000 0.555 28 V N 0.714 120.629 119.914 0.002 0.000 2.455 28 V HA 0.506 4.625 4.120 -0.003 0.000 0.273 28 V C 0.992 177.065 176.094 -0.034 0.000 1.045 28 V CA -0.323 61.952 62.300 -0.042 0.000 0.976 28 V CB 1.104 32.796 31.823 -0.217 0.000 0.993 28 V HN 0.343 nan 8.190 nan 0.000 0.475 29 A N 5.545 128.369 122.820 0.007 0.000 2.425 29 A HA 0.626 4.945 4.320 -0.003 0.000 0.249 29 A C -0.307 177.283 177.584 0.009 0.000 1.084 29 A CA -0.199 51.841 52.037 0.005 0.000 0.781 29 A CB 0.515 19.567 19.000 0.086 0.000 1.019 29 A HN 0.726 nan 8.150 nan 0.000 0.490 30 V N 4.286 124.156 119.914 -0.073 0.000 2.577 30 V HA 0.369 4.487 4.120 -0.003 0.000 0.303 30 V C -0.603 175.383 176.094 -0.180 0.000 1.042 30 V CA -0.550 61.716 62.300 -0.056 0.000 0.872 30 V CB 1.577 33.349 31.823 -0.085 0.000 0.998 30 V HN 0.968 nan 8.190 nan 0.000 0.423 31 H N 2.939 121.960 119.070 -0.083 0.000 2.489 31 H HA 0.636 5.189 4.556 -0.004 0.000 0.343 31 H C -1.098 174.061 175.328 -0.281 0.000 1.086 31 H CA -0.566 55.358 56.048 -0.207 0.000 1.198 31 H CB 2.614 32.271 29.762 -0.175 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.593 124.329 119.914 -0.297 0.000 2.513 32 V HA 0.332 4.450 4.120 -0.003 0.000 0.299 32 V C -0.514 175.353 176.094 -0.379 0.000 1.035 32 V CA -0.587 61.620 62.300 -0.155 0.000 0.889 32 V CB 1.014 32.890 31.823 0.088 0.000 0.988 32 V HN 0.479 nan 8.190 nan 0.000 0.440 33 F N 2.676 122.698 119.950 0.119 0.000 2.561 33 F HA 0.743 5.267 4.527 -0.005 0.000 0.321 33 F C 0.146 176.050 175.800 0.175 0.000 1.065 33 F CA -0.834 57.269 58.000 0.172 0.000 0.934 33 F CB 1.922 40.959 39.000 0.061 0.000 1.215 33 F HN 0.312 nan 8.300 nan 0.000 0.471 34 R N 1.736 122.438 120.500 0.337 0.000 2.561 34 R HA 0.382 4.720 4.340 -0.003 0.000 0.297 34 R C -1.057 175.261 176.300 0.030 0.000 0.969 34 R CA -0.916 55.123 56.100 -0.101 0.000 0.879 34 R CB 1.522 31.549 30.300 -0.455 0.000 1.178 34 R HN 0.699 nan 8.270 nan 0.000 0.445 35 K N 2.622 122.905 120.400 -0.196 0.000 2.412 35 K HA 0.168 4.486 4.320 -0.003 0.000 0.284 35 K C -0.370 176.061 176.600 -0.283 0.000 1.046 35 K CA 0.077 56.084 56.287 -0.465 0.000 0.999 35 K CB 0.883 32.961 32.500 -0.704 0.000 0.941 35 K HN 0.646 nan 8.250 nan 0.000 0.474 36 A N 3.278 125.971 122.820 -0.211 0.000 2.259 36 A HA 0.456 4.775 4.320 -0.003 0.000 0.278 36 A C 1.152 178.647 177.584 -0.148 0.000 1.107 36 A CA 0.328 52.286 52.037 -0.132 0.000 0.828 36 A CB 0.481 19.438 19.000 -0.071 0.000 1.111 36 A HN 0.887 nan 8.150 nan 0.000 0.498 37 A N -0.063 122.697 122.820 -0.101 0.000 1.978 37 A HA -0.133 4.185 4.320 -0.003 0.000 0.220 37 A C 1.346 178.872 177.584 -0.095 0.000 1.170 37 A CA 2.096 54.078 52.037 -0.091 0.000 0.636 37 A CB -0.694 18.270 19.000 -0.060 0.000 0.810 37 A HN 0.875 nan 8.150 nan 0.000 0.448 38 D N -1.922 118.423 120.400 -0.092 0.000 2.336 38 D HA 0.051 4.689 4.640 -0.003 0.000 0.229 38 D C 0.171 176.395 176.300 -0.126 0.000 1.061 38 D CA 0.718 54.665 54.000 -0.089 0.000 0.875 38 D CB -0.476 40.286 40.800 -0.064 0.000 0.904 38 D HN 0.403 nan 8.370 nan 0.000 0.525 39 D N -1.082 119.210 120.400 -0.180 0.000 3.077 39 D HA -0.165 4.473 4.640 -0.003 0.000 0.212 39 D C -0.503 175.598 176.300 -0.332 0.000 1.125 39 D CA 1.504 55.347 54.000 -0.261 0.000 0.970 39 D CB -1.335 39.343 40.800 -0.202 0.000 1.110 39 D HN 0.535 nan 8.370 nan 0.000 0.419 40 T N -3.268 111.130 114.554 -0.260 0.000 2.918 40 T HA 0.505 4.853 4.350 -0.003 0.000 0.283 40 T C 0.148 174.682 174.700 -0.277 0.000 1.001 40 T CA -0.656 61.307 62.100 -0.228 0.000 1.041 40 T CB 0.851 69.674 68.868 -0.076 0.000 1.028 40 T HN 0.231 nan 8.240 nan 0.000 0.511 41 W N 1.458 122.724 121.300 -0.056 0.000 2.481 41 W HA 0.355 5.015 4.660 -0.000 0.000 0.320 41 W C 0.790 177.375 176.519 0.110 0.000 1.209 41 W CA -0.632 56.698 57.345 -0.026 0.000 1.400 41 W CB 0.380 29.722 29.460 -0.197 0.000 1.361 41 W HN 0.745 nan 8.180 nan 0.000 0.456 42 E N 5.313 125.747 120.200 0.390 0.000 2.259 42 E HA 0.248 4.596 4.350 -0.003 0.000 0.281 42 E C -2.169 174.702 176.600 0.451 0.000 1.027 42 E CA -2.339 54.260 56.400 0.333 0.000 0.838 42 E CB 1.128 30.944 29.700 0.193 0.000 1.066 42 E HN 0.017 nan 8.360 nan 0.000 0.401 43 P HA -0.008 nan 4.420 nan 0.000 0.267 43 P C -0.963 176.411 177.300 0.122 0.000 1.205 43 P CA 0.347 63.523 63.100 0.126 0.000 0.765 43 P CB 0.323 32.082 31.700 0.098 0.000 0.828 44 F N 3.520 123.404 119.950 -0.110 0.000 2.549 44 F HA 0.592 5.116 4.527 -0.005 0.000 0.275 44 F C 0.128 175.895 175.800 -0.054 0.000 0.990 44 F CA 0.507 58.500 58.000 -0.011 0.000 1.274 44 F CB 0.426 39.494 39.000 0.114 0.000 1.064 44 F HN 0.369 nan 8.300 nan 0.000 0.715 45 A N -0.274 122.473 122.820 -0.122 0.000 2.597 45 A HA 0.632 4.950 4.320 -0.003 0.000 0.292 45 A C -1.149 176.311 177.584 -0.206 0.000 1.057 45 A CA 0.049 51.961 52.037 -0.209 0.000 0.674 45 A CB 0.598 19.487 19.000 -0.185 0.000 1.278 45 A HN 0.509 nan 8.150 nan 0.000 0.416 46 S N -0.479 115.079 115.700 -0.236 0.000 2.596 46 S HA 0.985 5.453 4.470 -0.003 0.000 0.270 46 S C -0.189 174.255 174.600 -0.259 0.000 1.155 46 S CA 0.039 58.038 58.200 -0.335 0.000 0.827 46 S CB 1.354 64.214 63.200 -0.565 0.000 1.130 46 S HN 2.677 nan 8.310 nan 0.000 0.467 47 G N 0.322 108.963 108.800 -0.265 0.000 2.428 47 G HA2 0.633 4.591 3.960 -0.003 0.000 0.304 47 G HA3 0.633 4.591 3.960 -0.003 0.000 0.304 47 G C -2.247 172.566 174.900 -0.146 0.000 1.303 47 G CA -0.750 44.247 45.100 -0.171 0.000 0.825 47 G HN 1.041 nan 8.290 nan 0.000 0.484 48 K N -1.036 119.309 120.400 -0.092 0.000 2.477 48 K HA 0.709 5.027 4.320 -0.003 0.000 0.255 48 K C -0.176 176.396 176.600 -0.047 0.000 0.952 48 K CA -0.624 55.623 56.287 -0.066 0.000 0.826 48 K CB 1.890 34.363 32.500 -0.044 0.000 1.331 48 K HN 0.825 nan 8.250 nan 0.000 0.437 49 T N -0.526 114.000 114.554 -0.047 0.000 2.926 49 T HA 0.113 4.461 4.350 -0.003 0.000 0.307 49 T C 0.727 175.418 174.700 -0.014 0.000 1.059 49 T CA -0.346 61.733 62.100 -0.034 0.000 1.122 49 T CB 0.726 69.559 68.868 -0.059 0.000 0.972 49 T HN 0.713 nan 8.240 nan 0.000 0.545 50 S N 1.684 117.384 115.700 0.001 0.000 2.632 50 S HA 0.246 4.714 4.470 -0.003 0.000 0.267 50 S C 1.163 175.765 174.600 0.003 0.000 1.193 50 S CA -0.842 57.360 58.200 0.004 0.000 1.003 50 S CB 0.419 63.626 63.200 0.011 0.000 1.073 50 S HN 0.734 nan 8.310 nan 0.000 0.553 51 E N 0.872 121.073 120.200 0.002 0.000 2.204 51 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 51 E C 2.069 178.672 176.600 0.005 0.000 0.990 51 E CA 1.431 57.833 56.400 0.004 0.000 0.821 51 E CB -0.550 29.150 29.700 0.000 0.000 0.750 51 E HN 0.777 nan 8.360 nan 0.000 0.477 52 S N -0.961 114.742 115.700 0.005 0.000 2.603 52 S HA 0.180 4.648 4.470 -0.003 0.000 0.220 52 S C 1.572 176.177 174.600 0.009 0.000 0.967 52 S CA 0.618 58.824 58.200 0.009 0.000 0.920 52 S CB 0.189 63.396 63.200 0.012 0.000 0.773 52 S HN 0.278 nan 8.310 nan 0.000 0.529 53 G N 0.625 109.425 108.800 0.000 0.000 2.168 53 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.263 53 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.263 53 G C -0.254 174.635 174.900 -0.019 0.000 0.977 53 G CA 0.371 45.457 45.100 -0.023 0.000 0.659 53 G HN 0.633 nan 8.290 nan 0.000 0.533 54 E N -0.814 119.401 120.200 0.025 0.000 2.222 54 E HA 0.658 5.006 4.350 -0.003 0.000 0.272 54 E C -0.770 175.869 176.600 0.065 0.000 0.982 54 E CA -1.035 55.397 56.400 0.052 0.000 0.842 54 E CB 2.124 31.942 29.700 0.197 0.000 1.144 54 E HN 0.203 nan 8.360 nan 0.000 0.397 55 L N 2.787 123.994 121.223 -0.026 0.000 2.372 55 L HA 0.365 4.703 4.340 -0.003 0.000 0.273 55 L C -1.569 175.212 176.870 -0.150 0.000 0.989 55 L CA -0.344 54.473 54.840 -0.038 0.000 0.841 55 L CB 0.622 42.633 42.059 -0.080 0.000 1.225 55 L HN 0.511 nan 8.230 nan 0.000 0.414 56 H N 2.773 121.808 119.070 -0.058 0.000 2.616 56 H HA 0.757 5.311 4.556 -0.003 0.000 0.353 56 H C 0.852 176.142 175.328 -0.063 0.000 1.170 56 H CA -0.031 55.984 56.048 -0.056 0.000 1.212 56 H CB 1.975 31.710 29.762 -0.044 0.000 1.653 56 H HN 0.757 nan 8.280 nan 0.000 0.537 57 G N 0.615 109.438 108.800 0.039 0.000 2.136 57 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.242 57 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.242 57 G C 0.947 175.813 174.900 -0.057 0.000 0.989 57 G CA 0.504 45.602 45.100 -0.005 0.000 0.682 57 G HN 0.559 nan 8.290 nan 0.000 0.522 58 L N -0.878 120.292 121.223 -0.088 0.000 2.083 58 L HA 0.178 4.516 4.340 -0.003 0.000 0.209 58 L C 1.725 178.521 176.870 -0.124 0.000 1.083 58 L CA 2.096 56.868 54.840 -0.113 0.000 0.752 58 L CB -0.078 41.907 42.059 -0.123 0.000 0.899 58 L HN 0.483 nan 8.230 nan 0.000 0.433 59 T N -2.476 112.014 114.554 -0.107 0.000 2.671 59 T HA 0.411 4.759 4.350 -0.003 0.000 0.300 59 T C -0.938 173.748 174.700 -0.022 0.000 1.238 59 T CA -0.190 61.865 62.100 -0.075 0.000 1.020 59 T CB 1.616 70.489 68.868 0.008 0.000 1.503 59 T HN 0.158 nan 8.240 nan 0.000 0.497 60 T N -0.823 113.759 114.554 0.048 0.000 2.930 60 T HA 0.552 4.900 4.350 -0.003 0.000 0.290 60 T C 0.899 175.699 174.700 0.166 0.000 1.052 60 T CA -0.630 61.516 62.100 0.077 0.000 1.017 60 T CB 1.637 70.539 68.868 0.057 0.000 1.137 60 T HN 0.647 nan 8.240 nan 0.000 0.511 61 E N 0.453 120.743 120.200 0.149 0.000 2.097 61 E HA -0.193 4.155 4.350 -0.003 0.000 0.196 61 E C 1.884 178.591 176.600 0.178 0.000 1.000 61 E CA 1.568 58.078 56.400 0.183 0.000 0.804 61 E CB -0.015 29.759 29.700 0.123 0.000 0.740 61 E HN 0.755 nan 8.360 nan 0.000 0.454 62 E N 0.513 120.793 120.200 0.134 0.000 2.072 62 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 62 E C 1.914 178.608 176.600 0.158 0.000 0.985 62 E CA 0.847 57.318 56.400 0.118 0.000 0.801 62 E CB 0.065 29.814 29.700 0.081 0.000 0.750 62 E HN 0.299 nan 8.360 nan 0.000 0.452 63 E N -0.255 120.063 120.200 0.196 0.000 2.299 63 E HA -0.070 4.278 4.350 -0.003 0.000 0.193 63 E C 0.220 177.115 176.600 0.490 0.000 0.998 63 E CA -0.075 56.480 56.400 0.259 0.000 0.851 63 E CB 0.137 29.928 29.700 0.151 0.000 0.795 63 E HN 0.046 nan 8.360 nan 0.000 0.492 64 F N 2.925 123.039 119.950 0.272 0.000 2.626 64 F HA 0.086 4.611 4.527 -0.003 0.000 0.353 64 F C 0.262 176.151 175.800 0.149 0.000 1.230 64 F CA -1.242 56.896 58.000 0.230 0.000 1.298 64 F CB -0.528 38.540 39.000 0.112 0.000 1.670 64 F HN -0.318 nan 8.300 nan 0.000 0.633 65 V N 0.667 120.659 119.914 0.129 0.000 3.441 65 V HA 0.330 4.448 4.120 -0.003 0.000 0.300 65 V C 0.774 176.812 176.094 -0.094 0.000 1.062 65 V CA -1.077 61.228 62.300 0.009 0.000 1.064 65 V CB 0.588 32.455 31.823 0.073 0.000 1.197 65 V HN 0.425 nan 8.190 nan 0.000 0.451 66 E N 0.581 120.737 120.200 -0.073 0.000 2.481 66 E HA 0.417 4.766 4.350 -0.003 0.000 0.263 66 E C 0.075 176.636 176.600 -0.066 0.000 0.992 66 E CA 1.306 57.663 56.400 -0.071 0.000 0.938 66 E CB 0.556 30.227 29.700 -0.048 0.000 0.933 66 E HN 1.275 nan 8.360 nan 0.000 0.453 67 G N 2.696 111.450 108.800 -0.078 0.000 2.313 67 G HA2 0.234 4.192 3.960 -0.003 0.000 0.296 67 G HA3 0.234 4.192 3.960 -0.003 0.000 0.296 67 G C -1.207 173.531 174.900 -0.270 0.000 1.356 67 G CA -0.830 44.114 45.100 -0.261 0.000 0.833 67 G HN 0.465 nan 8.290 nan 0.000 0.552 68 I N 0.906 121.262 120.570 -0.356 0.000 2.315 68 I HA 0.410 4.579 4.170 -0.003 0.000 0.291 68 I C -0.822 175.099 176.117 -0.326 0.000 1.006 68 I CA -0.557 60.605 61.300 -0.230 0.000 1.265 68 I CB 1.011 38.938 38.000 -0.121 0.000 1.387 68 I HN 0.361 nan 8.210 nan 0.000 0.475 69 Y N 5.063 125.162 120.300 -0.335 0.000 2.446 69 Y HA 0.449 4.998 4.550 -0.002 0.000 0.338 69 Y C 0.082 175.783 175.900 -0.331 0.000 1.055 69 Y CA -0.792 57.088 58.100 -0.367 0.000 1.101 69 Y CB 1.750 39.789 38.460 -0.702 0.000 1.221 69 Y HN 0.396 nan 8.280 nan 0.000 0.460 70 K N 2.153 122.483 120.400 -0.118 0.000 2.358 70 K HA 0.640 4.958 4.320 -0.003 0.000 0.260 70 K C -1.901 174.692 176.600 -0.013 0.000 0.956 70 K CA -0.545 55.577 56.287 -0.276 0.000 0.834 70 K CB 1.025 32.958 32.500 -0.944 0.000 1.102 70 K HN 0.527 nan 8.250 nan 0.000 0.431 71 V N 4.310 124.263 119.914 0.066 0.000 2.333 71 V HA 0.206 4.324 4.120 -0.003 0.000 0.274 71 V C -0.290 175.816 176.094 0.021 0.000 1.028 71 V CA -0.616 61.736 62.300 0.087 0.000 0.851 71 V CB 1.013 32.927 31.823 0.151 0.000 1.000 71 V HN 0.801 nan 8.190 nan 0.000 0.456 72 E N 5.012 125.229 120.200 0.030 0.000 2.134 72 E HA 0.514 4.862 4.350 -0.003 0.000 0.278 72 E C -0.956 175.641 176.600 -0.004 0.000 0.959 72 E CA -0.468 55.904 56.400 -0.047 0.000 0.783 72 E CB 1.050 30.725 29.700 -0.042 0.000 1.095 72 E HN 0.636 nan 8.360 nan 0.000 0.399 73 I N 4.063 124.605 120.570 -0.046 0.000 2.339 73 I HA 0.163 4.331 4.170 -0.003 0.000 0.290 73 I C -0.503 175.610 176.117 -0.006 0.000 0.994 73 I CA -0.763 60.513 61.300 -0.040 0.000 1.191 73 I CB 1.376 39.321 38.000 -0.091 0.000 1.343 73 I HN 0.410 nan 8.210 nan 0.000 0.458 74 D N 5.153 125.576 120.400 0.039 0.000 2.619 74 D HA 0.038 4.676 4.640 -0.003 0.000 0.224 74 D C 1.609 177.952 176.300 0.071 0.000 1.133 74 D CA 0.056 54.110 54.000 0.090 0.000 1.017 74 D CB 0.648 41.523 40.800 0.125 0.000 1.077 74 D HN 0.623 nan 8.370 nan 0.000 0.503 75 T N -1.819 112.771 114.554 0.061 0.000 2.904 75 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 75 T C 1.745 176.587 174.700 0.237 0.000 1.059 75 T CA 0.644 62.799 62.100 0.091 0.000 1.137 75 T CB 0.241 69.182 68.868 0.122 0.000 0.879 75 T HN 0.186 nan 8.240 nan 0.000 0.467 76 K N 0.993 121.513 120.400 0.200 0.000 2.057 76 K HA -0.050 4.269 4.320 -0.003 0.000 0.207 76 K C 2.572 179.268 176.600 0.160 0.000 1.049 76 K CA 1.403 57.807 56.287 0.195 0.000 0.931 76 K CB -0.325 32.220 32.500 0.075 0.000 0.714 76 K HN 0.312 nan 8.250 nan 0.000 0.440 77 S N 0.013 115.782 115.700 0.116 0.000 2.382 77 S HA -0.166 4.302 4.470 -0.003 0.000 0.228 77 S C 1.541 176.187 174.600 0.077 0.000 1.027 77 S CA 1.220 59.471 58.200 0.086 0.000 0.991 77 S CB -0.437 62.811 63.200 0.081 0.000 0.823 77 S HN 0.437 nan 8.310 nan 0.000 0.469 78 Y N 0.897 121.153 120.300 -0.073 0.000 2.089 78 Y HA -0.203 4.345 4.550 -0.003 0.000 0.282 78 Y C 1.865 177.649 175.900 -0.195 0.000 1.139 78 Y CA 1.470 59.448 58.100 -0.203 0.000 1.123 78 Y CB -0.690 37.531 38.460 -0.399 0.000 0.980 78 Y HN 0.283 nan 8.280 nan 0.000 0.493 79 W N 0.865 122.181 121.300 0.026 0.000 2.363 79 W HA -0.126 4.532 4.660 -0.003 0.000 0.296 79 W C 2.398 178.861 176.519 -0.093 0.000 1.212 79 W CA 1.363 58.663 57.345 -0.075 0.000 1.260 79 W CB -0.187 29.304 29.460 0.051 0.000 1.131 79 W HN -0.065 nan 8.180 nan 0.000 0.530 80 K N -0.051 120.437 120.400 0.146 0.000 2.155 80 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 80 K C 2.197 178.805 176.600 0.013 0.000 1.052 80 K CA 1.129 57.461 56.287 0.074 0.000 0.948 80 K CB -0.386 32.150 32.500 0.061 0.000 0.728 80 K HN 0.096 nan 8.250 nan 0.000 0.448 81 A N 0.955 123.754 122.820 -0.036 0.000 2.067 81 A HA -0.051 4.267 4.320 -0.003 0.000 0.219 81 A C 1.782 179.311 177.584 -0.092 0.000 1.158 81 A CA 0.988 52.987 52.037 -0.065 0.000 0.661 81 A CB -0.295 18.655 19.000 -0.082 0.000 0.801 81 A HN 0.169 nan 8.150 nan 0.000 0.452 82 L N -1.165 119.982 121.223 -0.126 0.000 2.592 82 L HA 0.217 4.555 4.340 -0.003 0.000 0.227 82 L C 1.506 178.377 176.870 0.001 0.000 1.127 82 L CA 0.444 55.229 54.840 -0.092 0.000 0.884 82 L CB -0.124 41.843 42.059 -0.153 0.000 1.065 82 L HN 0.527 nan 8.230 nan 0.000 0.457 83 G N 0.957 109.767 108.800 0.016 0.000 2.176 83 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.252 83 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.252 83 G C 0.042 174.976 174.900 0.056 0.000 1.024 83 G CA -0.124 44.995 45.100 0.032 0.000 0.755 83 G HN 0.171 nan 8.290 nan 0.000 0.507 84 I N 0.309 120.938 120.570 0.098 0.000 2.493 84 I HA 0.504 4.673 4.170 -0.003 0.000 0.298 84 I C 0.519 176.682 176.117 0.077 0.000 0.998 84 I CA -0.906 60.454 61.300 0.100 0.000 1.137 84 I CB 1.750 39.862 38.000 0.187 0.000 1.310 84 I HN 0.094 nan 8.210 nan 0.000 0.445 85 S N 7.785 123.495 115.700 0.017 0.000 2.409 85 S HA 0.485 4.953 4.470 -0.003 0.000 0.308 85 S C -2.080 172.450 174.600 -0.117 0.000 1.080 85 S CA -0.929 57.263 58.200 -0.014 0.000 1.081 85 S CB 0.005 63.206 63.200 0.003 0.000 1.009 85 S HN 0.445 nan 8.310 nan 0.000 0.502 86 P HA 0.338 nan 4.420 nan 0.000 0.289 86 P C 0.375 177.448 177.300 -0.380 0.000 1.300 86 P CA -0.771 62.118 63.100 -0.352 0.000 0.828 86 P CB 0.766 32.368 31.700 -0.163 0.000 1.235 87 F N -0.213 119.284 119.950 -0.754 0.000 2.179 87 F HA 0.059 4.584 4.527 -0.003 0.000 0.292 87 F C 1.072 176.629 175.800 -0.405 0.000 1.089 87 F CA 0.805 58.384 58.000 -0.701 0.000 1.295 87 F CB -0.230 38.181 39.000 -0.983 0.000 1.041 87 F HN 0.283 nan 8.300 nan 0.000 0.487 88 H N 0.074 119.107 119.070 -0.063 0.000 2.505 88 H HA 0.139 4.694 4.556 -0.003 0.000 0.351 88 H C 1.015 176.248 175.328 -0.158 0.000 1.151 88 H CA -0.424 55.572 56.048 -0.086 0.000 1.339 88 H CB 0.931 30.791 29.762 0.163 0.000 1.483 88 H HN 0.030 nan 8.280 nan 0.000 0.558 89 E N 1.279 121.393 120.200 -0.143 0.000 2.072 89 E HA -0.050 4.299 4.350 -0.003 0.000 0.190 89 E C 0.237 176.660 176.600 -0.296 0.000 0.982 89 E CA 1.140 57.341 56.400 -0.331 0.000 0.803 89 E CB 0.216 29.539 29.700 -0.628 0.000 0.755 89 E HN 0.755 nan 8.360 nan 0.000 0.453 90 H N -3.376 115.681 119.070 -0.022 0.000 2.917 90 H HA 0.648 5.202 4.556 -0.003 0.000 0.299 90 H C -1.304 173.856 175.328 -0.281 0.000 1.418 90 H CA -0.903 55.084 56.048 -0.102 0.000 1.138 90 H CB 0.950 30.667 29.762 -0.075 0.000 1.830 90 H HN -0.023 nan 8.280 nan 0.000 0.514 91 A N 1.034 123.720 122.820 -0.223 0.000 2.304 91 A HA 0.463 4.781 4.320 -0.003 0.000 0.323 91 A C -0.525 176.962 177.584 -0.161 0.000 1.195 91 A CA -0.557 51.176 52.037 -0.506 0.000 0.826 91 A CB 1.040 19.563 19.000 -0.795 0.000 1.184 91 A HN 0.641 nan 8.150 nan 0.000 0.496 92 E N 1.191 121.363 120.200 -0.048 0.000 2.165 92 E HA 0.513 4.861 4.350 -0.003 0.000 0.266 92 E C -1.368 175.256 176.600 0.040 0.000 0.889 92 E CA -0.292 56.084 56.400 -0.040 0.000 0.756 92 E CB 1.856 31.519 29.700 -0.061 0.000 1.131 92 E HN 0.369 nan 8.360 nan 0.000 0.411 93 V N 4.845 124.789 119.914 0.049 0.000 2.350 93 V HA 0.347 4.465 4.120 -0.003 0.000 0.285 93 V C -0.611 175.623 176.094 0.233 0.000 1.014 93 V CA -0.759 61.633 62.300 0.154 0.000 0.831 93 V CB 1.428 33.344 31.823 0.155 0.000 1.000 93 V HN 0.415 nan 8.190 nan 0.000 0.433 94 V N 6.922 126.975 119.914 0.233 0.000 2.448 94 V HA 0.719 4.837 4.120 -0.003 0.000 0.295 94 V C -0.554 175.742 176.094 0.336 0.000 1.025 94 V CA -0.528 61.892 62.300 0.200 0.000 0.859 94 V CB 1.271 33.173 31.823 0.132 0.000 0.988 94 V HN 0.809 nan 8.190 nan 0.000 0.431 95 F N 1.069 121.088 119.950 0.114 0.000 2.665 95 F HA 0.684 5.211 4.527 -0.001 0.000 0.308 95 F C -0.361 175.497 175.800 0.098 0.000 1.112 95 F CA -0.914 57.141 58.000 0.091 0.000 0.972 95 F CB 1.085 40.120 39.000 0.058 0.000 1.295 95 F HN 0.236 nan 8.300 nan 0.000 0.440 96 T N 2.473 117.129 114.554 0.170 0.000 2.851 96 T HA 0.660 5.009 4.350 -0.003 0.000 0.298 96 T C -0.054 174.740 174.700 0.157 0.000 0.977 96 T CA 0.215 62.364 62.100 0.082 0.000 1.126 96 T CB 0.819 69.736 68.868 0.081 0.000 0.916 96 T HN 0.930 nan 8.240 nan 0.000 0.529 97 A N 3.507 126.341 122.820 0.024 0.000 2.374 97 A HA 0.685 5.003 4.320 -0.003 0.000 0.317 97 A C 0.594 178.147 177.584 -0.050 0.000 1.094 97 A CA -0.886 51.104 52.037 -0.078 0.000 0.765 97 A CB 0.566 19.244 19.000 -0.536 0.000 1.268 97 A HN 0.827 nan 8.150 nan 0.000 0.438 98 N N 0.479 119.233 118.700 0.090 0.000 2.741 98 N HA -0.182 4.557 4.740 -0.003 0.000 0.251 98 N C 0.121 175.644 175.510 0.021 0.000 1.112 98 N CA 1.366 54.433 53.050 0.028 0.000 0.750 98 N CB -0.637 37.761 38.487 -0.149 0.000 1.119 98 N HN 0.824 nan 8.380 nan 0.000 0.561 99 D N 0.033 120.463 120.400 0.050 0.000 2.347 99 D HA 0.106 4.744 4.640 -0.003 0.000 0.215 99 D C 0.299 176.618 176.300 0.032 0.000 0.976 99 D CA 0.779 54.797 54.000 0.030 0.000 0.884 99 D CB 0.135 40.955 40.800 0.033 0.000 0.915 99 D HN 0.300 nan 8.370 nan 0.000 0.526 100 S N -0.332 115.394 115.700 0.043 0.000 2.624 100 S HA 0.578 5.046 4.470 -0.003 0.000 0.246 100 S C 0.404 175.019 174.600 0.026 0.000 1.072 100 S CA -0.106 58.112 58.200 0.031 0.000 1.045 100 S CB 0.876 64.095 63.200 0.031 0.000 0.851 100 S HN 0.422 nan 8.310 nan 0.000 0.480 101 G N 2.752 111.567 108.800 0.025 0.000 2.612 101 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.686 101 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.686 101 G C -3.482 171.438 174.900 0.033 0.000 1.274 101 G CA -1.372 43.742 45.100 0.022 0.000 0.849 101 G HN 0.095 nan 8.290 nan 0.000 0.595 102 P HA 0.365 nan 4.420 nan 0.000 0.267 102 P C -0.208 177.124 177.300 0.053 0.000 1.205 102 P CA 0.178 63.314 63.100 0.059 0.000 0.765 102 P CB 0.697 32.436 31.700 0.066 0.000 0.828 103 R N 2.579 123.131 120.500 0.087 0.000 2.912 103 R HA 0.532 4.870 4.340 -0.003 0.000 0.262 103 R C 0.235 176.517 176.300 -0.029 0.000 1.057 103 R CA -1.012 55.041 56.100 -0.079 0.000 0.981 103 R CB 1.666 31.755 30.300 -0.351 0.000 1.201 103 R HN 0.461 nan 8.270 nan 0.000 0.484 104 R N 1.056 121.440 120.500 -0.193 0.000 2.387 104 R HA 0.406 4.744 4.340 -0.003 0.000 0.314 104 R C -0.920 175.212 176.300 -0.280 0.000 0.958 104 R CA -0.496 55.558 56.100 -0.077 0.000 0.846 104 R CB 1.254 31.526 30.300 -0.047 0.000 1.147 104 R HN 0.472 nan 8.270 nan 0.000 0.447 105 Y N 0.505 120.822 120.300 0.029 0.000 2.341 105 Y HA 0.287 4.835 4.550 -0.003 0.000 0.338 105 Y C 0.311 176.150 175.900 -0.102 0.000 0.965 105 Y CA -0.589 57.486 58.100 -0.041 0.000 1.108 105 Y CB 2.472 40.927 38.460 -0.008 0.000 1.180 105 Y HN 0.372 nan 8.280 nan 0.000 0.458 106 T N 5.186 119.737 114.554 -0.006 0.000 2.792 106 T HA 0.484 4.832 4.350 -0.003 0.000 0.280 106 T C -0.571 174.090 174.700 -0.065 0.000 0.990 106 T CA -0.556 61.512 62.100 -0.052 0.000 0.960 106 T CB 0.569 69.398 68.868 -0.066 0.000 0.939 106 T HN 0.256 nan 8.240 nan 0.000 0.439 107 I N 3.291 123.816 120.570 -0.075 0.000 2.312 107 I HA 0.529 4.697 4.170 -0.003 0.000 0.290 107 I C 0.413 176.497 176.117 -0.055 0.000 1.008 107 I CA -1.021 60.235 61.300 -0.074 0.000 1.226 107 I CB 0.556 38.517 38.000 -0.065 0.000 1.371 107 I HN 0.663 nan 8.210 nan 0.000 0.468 108 A N 5.769 128.565 122.820 -0.040 0.000 2.304 108 A HA 0.903 5.221 4.320 -0.003 0.000 0.323 108 A C -0.235 177.346 177.584 -0.005 0.000 1.195 108 A CA -0.437 51.584 52.037 -0.027 0.000 0.826 108 A CB 1.151 20.138 19.000 -0.021 0.000 1.184 108 A HN 0.814 nan 8.150 nan 0.000 0.496 109 A N 1.717 124.534 122.820 -0.005 0.000 2.414 109 A HA 0.734 5.052 4.320 -0.003 0.000 0.306 109 A C -1.382 176.220 177.584 0.030 0.000 1.054 109 A CA -0.447 51.606 52.037 0.027 0.000 0.724 109 A CB 1.331 20.338 19.000 0.011 0.000 1.267 109 A HN 1.502 nan 8.150 nan 0.000 0.418 110 L N 2.295 123.566 121.223 0.080 0.000 2.356 110 L HA 0.724 5.063 4.340 -0.003 0.000 0.277 110 L C -1.362 175.614 176.870 0.176 0.000 0.996 110 L CA -0.289 54.608 54.840 0.096 0.000 0.822 110 L CB 1.277 43.389 42.059 0.088 0.000 1.256 110 L HN 0.634 nan 8.230 nan 0.000 0.413 111 L N 4.190 125.534 121.223 0.201 0.000 2.346 111 L HA 0.723 5.062 4.340 -0.003 0.000 0.276 111 L C -0.252 176.948 176.870 0.551 0.000 1.006 111 L CA -0.390 54.680 54.840 0.383 0.000 0.817 111 L CB 1.916 44.142 42.059 0.277 0.000 1.272 111 L HN 0.630 nan 8.230 nan 0.000 0.421 112 S N 1.728 117.744 115.700 0.527 0.000 2.632 112 S HA 0.458 4.926 4.470 -0.003 0.000 0.289 112 S C -2.115 172.465 174.600 -0.034 0.000 1.115 112 S CA -1.004 57.381 58.200 0.308 0.000 0.889 112 S CB 2.356 65.654 63.200 0.163 0.000 1.116 112 S HN 0.359 nan 8.310 nan 0.000 0.486 113 P HA -0.049 nan 4.420 nan 0.000 0.218 113 P C 0.079 177.141 177.300 -0.397 0.000 1.148 113 P CA 1.393 63.951 63.100 -0.904 0.000 0.822 113 P CB 0.035 31.301 31.700 -0.724 0.000 0.784 114 Y N -2.406 117.813 120.300 -0.135 0.000 2.481 114 Y HA 0.390 4.939 4.550 -0.003 0.000 0.247 114 Y C 0.900 176.830 175.900 0.050 0.000 1.151 114 Y CA -0.056 57.976 58.100 -0.113 0.000 1.238 114 Y CB 0.705 39.037 38.460 -0.212 0.000 1.179 114 Y HN -0.173 nan 8.280 nan 0.000 0.524 115 S N -0.251 115.637 115.700 0.314 0.000 2.588 115 S HA 0.693 5.162 4.470 -0.003 0.000 0.275 115 S C -1.633 173.216 174.600 0.414 0.000 1.130 115 S CA -0.472 57.923 58.200 0.324 0.000 0.855 115 S CB 1.078 64.369 63.200 0.151 0.000 1.116 115 S HN 0.186 nan 8.310 nan 0.000 0.472 116 Y N -0.670 119.736 120.300 0.176 0.000 2.638 116 Y HA 0.847 5.395 4.550 -0.003 0.000 0.335 116 Y C -1.008 174.926 175.900 0.056 0.000 1.155 116 Y CA -0.937 57.232 58.100 0.114 0.000 1.046 116 Y CB 1.044 39.562 38.460 0.095 0.000 1.303 116 Y HN 0.446 nan 8.280 nan 0.000 0.460 117 S N 0.817 116.620 115.700 0.172 0.000 2.548 117 S HA 0.662 5.131 4.470 -0.003 0.000 0.276 117 S C -1.312 173.371 174.600 0.138 0.000 1.129 117 S CA -0.765 57.474 58.200 0.065 0.000 0.931 117 S CB 1.949 65.168 63.200 0.031 0.000 1.068 117 S HN 0.867 nan 8.310 nan 0.000 0.480 118 T N 1.967 116.583 114.554 0.103 0.000 2.893 118 T HA 0.765 5.113 4.350 -0.003 0.000 0.293 118 T C -1.195 173.525 174.700 0.035 0.000 1.027 118 T CA -0.236 61.914 62.100 0.084 0.000 0.988 118 T CB 1.272 70.211 68.868 0.118 0.000 1.043 118 T HN 0.580 nan 8.240 nan 0.000 0.461 119 T N 2.561 117.121 114.554 0.011 0.000 2.900 119 T HA 0.782 5.130 4.350 -0.003 0.000 0.295 119 T C -0.829 173.850 174.700 -0.035 0.000 1.044 119 T CA -0.768 61.327 62.100 -0.009 0.000 0.995 119 T CB 1.683 70.547 68.868 -0.007 0.000 1.072 119 T HN 0.839 nan 8.240 nan 0.000 0.473 120 A N 1.763 124.553 122.820 -0.050 0.000 2.304 120 A HA 0.747 5.065 4.320 -0.003 0.000 0.323 120 A C -0.555 176.992 177.584 -0.061 0.000 1.195 120 A CA -0.660 51.329 52.037 -0.080 0.000 0.826 120 A CB 0.687 19.615 19.000 -0.120 0.000 1.184 120 A HN 0.690 nan 8.150 nan 0.000 0.496 121 V N 3.500 123.374 119.914 -0.067 0.000 2.357 121 V HA 0.414 4.532 4.120 -0.003 0.000 0.284 121 V C -0.416 175.607 176.094 -0.118 0.000 1.018 121 V CA -0.446 61.810 62.300 -0.073 0.000 0.841 121 V CB 1.236 33.023 31.823 -0.060 0.000 0.991 121 V HN 0.613 nan 8.190 nan 0.000 0.437 122 V N 4.709 124.534 119.914 -0.149 0.000 2.409 122 V HA 0.678 4.796 4.120 -0.003 0.000 0.291 122 V C 0.290 176.255 176.094 -0.215 0.000 1.020 122 V CA -0.296 61.835 62.300 -0.282 0.000 0.848 122 V CB 1.914 33.571 31.823 -0.276 0.000 0.990 122 V HN 1.010 nan 8.190 nan 0.000 0.430 123 T N 1.115 115.531 114.554 -0.231 0.000 2.930 123 T HA 0.650 4.998 4.350 -0.003 0.000 0.290 123 T C -0.557 174.061 174.700 -0.137 0.000 1.052 123 T CA -0.779 61.236 62.100 -0.142 0.000 1.017 123 T CB 2.531 71.342 68.868 -0.095 0.000 1.137 123 T HN 0.489 nan 8.240 nan 0.000 0.511 124 N N 0.000 118.650 118.700 -0.083 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 124 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667