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 1z7j_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 175.011 174.990 0.034 0.000 1.270 10 C CA 0.000 59.030 59.018 0.020 0.000 1.963 10 C CB 0.000 27.759 27.740 0.031 0.000 2.134 11 P HA 0.137 nan 4.420 nan 0.000 0.240 11 P C -0.058 177.276 177.300 0.057 0.000 1.190 11 P CA 0.444 63.610 63.100 0.110 0.000 0.781 11 P CB 0.488 32.334 31.700 0.243 0.000 0.931 12 L N 1.318 122.470 121.223 -0.118 0.000 2.482 12 L HA 0.491 4.830 4.340 -0.003 0.000 0.269 12 L C -0.709 176.120 176.870 -0.068 0.000 0.967 12 L CA -1.069 53.687 54.840 -0.139 0.000 0.851 12 L CB 1.567 43.344 42.059 -0.469 0.000 1.242 12 L HN -0.132 nan 8.230 nan 0.000 0.404 13 M N 4.414 124.004 119.600 -0.018 0.000 2.572 13 M HA 0.922 5.400 4.480 -0.003 0.000 0.299 13 M C -1.722 174.528 176.300 -0.082 0.000 1.205 13 M CA -0.803 54.470 55.300 -0.045 0.000 0.876 13 M CB 2.361 34.987 32.600 0.043 0.000 1.728 13 M HN 0.181 nan 8.290 nan 0.000 0.458 14 V N 1.778 121.601 119.914 -0.153 0.000 2.709 14 V HA 0.679 4.798 4.120 -0.003 0.000 0.308 14 V C -1.006 174.989 176.094 -0.164 0.000 1.062 14 V CA -0.523 61.696 62.300 -0.135 0.000 0.901 14 V CB 2.018 33.763 31.823 -0.130 0.000 1.003 14 V HN 0.914 nan 8.190 nan 0.000 0.425 15 K N 3.348 123.678 120.400 -0.117 0.000 2.463 15 K HA 0.772 5.090 4.320 -0.003 0.000 0.255 15 K C -1.684 174.855 176.600 -0.101 0.000 0.942 15 K CA -0.346 55.877 56.287 -0.107 0.000 0.814 15 K CB 1.942 34.403 32.500 -0.065 0.000 1.122 15 K HN 0.453 nan 8.250 nan 0.000 0.425 16 V N 5.505 125.344 119.914 -0.126 0.000 2.604 16 V HA 0.570 4.689 4.120 -0.003 0.000 0.305 16 V C -0.585 175.426 176.094 -0.138 0.000 1.043 16 V CA -0.876 61.336 62.300 -0.147 0.000 0.888 16 V CB 1.482 33.169 31.823 -0.227 0.000 0.995 16 V HN 0.689 nan 8.190 nan 0.000 0.429 17 L N 2.593 123.755 121.223 -0.101 0.000 2.323 17 L HA 0.657 4.996 4.340 -0.003 0.000 0.265 17 L C -0.905 175.941 176.870 -0.039 0.000 1.012 17 L CA -0.626 54.178 54.840 -0.060 0.000 0.820 17 L CB 2.367 44.421 42.059 -0.008 0.000 1.334 17 L HN 0.576 nan 8.230 nan 0.000 0.427 18 D N 0.831 121.238 120.400 0.012 0.000 2.349 18 D HA 0.379 5.017 4.640 -0.003 0.000 0.232 18 D C 0.285 176.694 176.300 0.182 0.000 1.071 18 D CA -0.307 53.766 54.000 0.121 0.000 0.832 18 D CB 2.273 43.158 40.800 0.142 0.000 1.086 18 D HN 0.612 nan 8.370 nan 0.000 0.504 19 A N 3.302 126.271 122.820 0.248 0.000 2.169 19 A HA 0.053 4.372 4.320 -0.003 0.000 0.212 19 A C 1.828 179.532 177.584 0.199 0.000 1.153 19 A CA 0.365 52.517 52.037 0.193 0.000 0.756 19 A CB 0.196 19.302 19.000 0.176 0.000 0.813 19 A HN 0.479 nan 8.150 nan 0.000 0.471 20 V N -0.449 119.640 119.914 0.291 0.000 2.599 20 V HA -0.053 4.065 4.120 -0.003 0.000 0.245 20 V C 2.234 178.440 176.094 0.186 0.000 1.046 20 V CA 1.539 63.983 62.300 0.239 0.000 1.065 20 V CB -0.522 31.498 31.823 0.329 0.000 0.703 20 V HN 0.522 nan 8.190 nan 0.000 0.464 21 R N 0.018 120.636 120.500 0.197 0.000 2.365 21 R HA 0.315 4.654 4.340 -0.003 0.000 0.223 21 R C 1.316 177.676 176.300 0.100 0.000 0.899 21 R CA 0.599 56.780 56.100 0.135 0.000 1.059 21 R CB 0.558 30.939 30.300 0.134 0.000 1.086 21 R HN 0.488 nan 8.270 nan 0.000 0.522 22 G N 2.382 111.243 108.800 0.102 0.000 2.333 22 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.296 22 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.296 22 G C -0.142 174.793 174.900 0.058 0.000 1.059 22 G CA 0.622 45.765 45.100 0.073 0.000 1.050 22 G HN 0.458 nan 8.290 nan 0.000 0.508 23 S N -1.334 114.403 115.700 0.061 0.000 2.656 23 S HA 0.885 5.353 4.470 -0.003 0.000 0.273 23 S C -3.090 171.524 174.600 0.023 0.000 1.168 23 S CA -0.980 57.245 58.200 0.041 0.000 0.817 23 S CB 3.048 66.277 63.200 0.048 0.000 1.146 23 S HN 0.313 nan 8.310 nan 0.000 0.475 24 P HA 0.381 nan 4.420 nan 0.000 0.274 24 P C -0.835 176.431 177.300 -0.057 0.000 1.231 24 P CA -0.159 62.921 63.100 -0.033 0.000 0.790 24 P CB 0.510 32.193 31.700 -0.029 0.000 0.951 25 A N 4.336 127.060 122.820 -0.160 0.000 2.343 25 A HA 0.404 4.722 4.320 -0.003 0.000 0.305 25 A C 0.470 177.922 177.584 -0.220 0.000 1.308 25 A CA -0.588 51.253 52.037 -0.326 0.000 0.949 25 A CB -0.767 17.790 19.000 -0.738 0.000 1.148 25 A HN 0.454 nan 8.150 nan 0.000 0.545 26 I N 2.143 122.688 120.570 -0.041 0.000 2.440 26 I HA 0.152 4.320 4.170 -0.003 0.000 0.294 26 I C 0.211 176.338 176.117 0.016 0.000 0.995 26 I CA -0.558 60.733 61.300 -0.013 0.000 1.306 26 I CB 0.724 38.736 38.000 0.020 0.000 1.407 26 I HN 0.707 nan 8.210 nan 0.000 0.501 27 N N 2.739 121.425 118.700 -0.025 0.000 2.725 27 N HA -0.138 4.600 4.740 -0.003 0.000 0.251 27 N C -0.905 174.595 175.510 -0.018 0.000 1.031 27 N CA 0.349 53.388 53.050 -0.019 0.000 0.720 27 N CB -0.939 37.551 38.487 0.005 0.000 0.930 27 N HN 0.249 nan 8.380 nan 0.000 0.543 28 V N 0.481 120.342 119.914 -0.089 0.000 2.432 28 V HA 0.548 4.667 4.120 -0.003 0.000 0.275 28 V C 0.984 177.016 176.094 -0.102 0.000 1.043 28 V CA -0.809 61.419 62.300 -0.119 0.000 0.925 28 V CB 1.505 33.164 31.823 -0.274 0.000 0.985 28 V HN 0.411 nan 8.190 nan 0.000 0.466 29 A N 5.493 128.277 122.820 -0.059 0.000 2.440 29 A HA 0.616 4.935 4.320 -0.003 0.000 0.251 29 A C -0.373 177.155 177.584 -0.093 0.000 1.089 29 A CA -0.155 51.835 52.037 -0.079 0.000 0.779 29 A CB 0.415 19.416 19.000 0.003 0.000 1.022 29 A HN 0.719 nan 8.150 nan 0.000 0.492 30 V N 4.704 124.499 119.914 -0.198 0.000 2.577 30 V HA 0.363 4.482 4.120 -0.003 0.000 0.303 30 V C -0.607 175.306 176.094 -0.302 0.000 1.042 30 V CA -0.590 61.614 62.300 -0.160 0.000 0.872 30 V CB 1.562 33.300 31.823 -0.141 0.000 0.998 30 V HN 0.960 nan 8.190 nan 0.000 0.423 31 H N 2.933 121.950 119.070 -0.088 0.000 2.489 31 H HA 0.654 5.208 4.556 -0.003 0.000 0.343 31 H C -1.085 174.116 175.328 -0.210 0.000 1.086 31 H CA -0.476 55.458 56.048 -0.189 0.000 1.198 31 H CB 2.601 32.265 29.762 -0.163 0.000 1.490 31 H HN 0.405 nan 8.280 nan 0.000 0.504 32 V N 4.844 124.633 119.914 -0.208 0.000 2.495 32 V HA 0.326 4.444 4.120 -0.003 0.000 0.298 32 V C -0.553 175.430 176.094 -0.186 0.000 1.031 32 V CA -0.591 61.688 62.300 -0.036 0.000 0.871 32 V CB 1.022 32.952 31.823 0.179 0.000 0.988 32 V HN 0.481 nan 8.190 nan 0.000 0.432 33 F N 2.888 122.935 119.950 0.163 0.000 2.579 33 F HA 0.762 5.287 4.527 -0.004 0.000 0.324 33 F C 0.189 176.104 175.800 0.192 0.000 1.058 33 F CA -0.834 57.286 58.000 0.201 0.000 0.944 33 F CB 1.939 40.995 39.000 0.094 0.000 1.245 33 F HN 0.323 nan 8.300 nan 0.000 0.477 34 R N 1.508 122.229 120.500 0.369 0.000 2.628 34 R HA 0.436 4.774 4.340 -0.003 0.000 0.288 34 R C -1.274 175.022 176.300 -0.007 0.000 0.980 34 R CA -1.041 54.991 56.100 -0.113 0.000 0.891 34 R CB 1.634 31.690 30.300 -0.407 0.000 1.188 34 R HN 0.600 nan 8.270 nan 0.000 0.450 35 K N 2.825 123.054 120.400 -0.285 0.000 2.378 35 K HA 0.239 4.558 4.320 -0.003 0.000 0.288 35 K C -0.547 175.849 176.600 -0.339 0.000 1.057 35 K CA 0.149 56.100 56.287 -0.559 0.000 0.971 35 K CB 0.921 33.012 32.500 -0.682 0.000 0.975 35 K HN 0.632 nan 8.250 nan 0.000 0.475 36 A N 3.735 126.396 122.820 -0.266 0.000 2.280 36 A HA 0.486 4.804 4.320 -0.003 0.000 0.268 36 A C 1.266 178.749 177.584 -0.168 0.000 1.111 36 A CA 0.311 52.252 52.037 -0.160 0.000 0.814 36 A CB 0.194 19.137 19.000 -0.094 0.000 1.093 36 A HN 0.922 nan 8.150 nan 0.000 0.498 37 A N 0.181 122.933 122.820 -0.113 0.000 1.940 37 A HA -0.156 4.163 4.320 -0.003 0.000 0.219 37 A C 1.307 178.828 177.584 -0.106 0.000 1.176 37 A CA 2.104 54.081 52.037 -0.100 0.000 0.631 37 A CB -0.732 18.228 19.000 -0.066 0.000 0.814 37 A HN 0.879 nan 8.150 nan 0.000 0.446 38 D N -1.279 119.060 120.400 -0.102 0.000 2.323 38 D HA -0.009 4.629 4.640 -0.003 0.000 0.239 38 D C 0.231 176.450 176.300 -0.135 0.000 1.129 38 D CA 0.560 54.502 54.000 -0.097 0.000 0.865 38 D CB -0.571 40.186 40.800 -0.071 0.000 0.913 38 D HN 0.432 nan 8.370 nan 0.000 0.517 39 D N 0.016 120.301 120.400 -0.191 0.000 2.800 39 D HA -0.157 4.482 4.640 -0.003 0.000 0.232 39 D C -0.848 175.251 176.300 -0.335 0.000 1.137 39 D CA 1.256 55.093 54.000 -0.271 0.000 0.718 39 D CB -1.229 39.451 40.800 -0.201 0.000 1.084 39 D HN 0.509 nan 8.370 nan 0.000 0.432 40 T N -2.984 111.377 114.554 -0.322 0.000 2.924 40 T HA 0.625 4.974 4.350 -0.003 0.000 0.291 40 T C -0.028 174.470 174.700 -0.336 0.000 1.045 40 T CA -0.888 61.039 62.100 -0.288 0.000 1.015 40 T CB 1.030 69.832 68.868 -0.110 0.000 1.103 40 T HN 0.192 nan 8.240 nan 0.000 0.496 41 W N 1.265 122.528 121.300 -0.062 0.000 2.388 41 W HA 0.454 5.115 4.660 0.001 0.000 0.308 41 W C 0.705 177.285 176.519 0.102 0.000 1.263 41 W CA -0.434 56.889 57.345 -0.037 0.000 1.286 41 W CB 0.529 29.854 29.460 -0.226 0.000 1.294 41 W HN 0.750 nan 8.180 nan 0.000 0.493 42 E N 5.202 125.645 120.200 0.404 0.000 2.156 42 E HA 0.309 4.658 4.350 -0.003 0.000 0.279 42 E C -2.232 174.630 176.600 0.437 0.000 0.965 42 E CA -2.527 54.073 56.400 0.333 0.000 0.789 42 E CB 1.256 31.063 29.700 0.178 0.000 1.098 42 E HN 0.005 nan 8.360 nan 0.000 0.397 43 P HA -0.036 nan 4.420 nan 0.000 0.264 43 P C -0.995 176.384 177.300 0.133 0.000 1.193 43 P CA 0.510 63.668 63.100 0.096 0.000 0.763 43 P CB 0.322 32.062 31.700 0.065 0.000 0.810 44 F N 3.281 123.169 119.950 -0.104 0.000 2.640 44 F HA 0.588 5.112 4.527 -0.005 0.000 0.285 44 F C 0.115 175.889 175.800 -0.043 0.000 1.031 44 F CA 0.457 58.458 58.000 0.001 0.000 1.240 44 F CB 0.595 39.671 39.000 0.128 0.000 1.011 44 F HN 0.389 nan 8.300 nan 0.000 0.656 45 A N -0.175 122.589 122.820 -0.093 0.000 2.567 45 A HA 0.613 4.931 4.320 -0.003 0.000 0.291 45 A C -1.196 176.285 177.584 -0.172 0.000 1.048 45 A CA 0.012 51.936 52.037 -0.187 0.000 0.661 45 A CB 0.428 19.304 19.000 -0.206 0.000 1.288 45 A HN 0.566 nan 8.150 nan 0.000 0.424 46 S N -0.784 114.795 115.700 -0.203 0.000 2.588 46 S HA 0.978 5.446 4.470 -0.003 0.000 0.269 46 S C -0.230 174.222 174.600 -0.246 0.000 1.157 46 S CA 0.054 58.077 58.200 -0.296 0.000 0.824 46 S CB 1.166 64.101 63.200 -0.441 0.000 1.126 46 S HN 2.716 nan 8.310 nan 0.000 0.464 47 G N 0.384 109.018 108.800 -0.277 0.000 2.430 47 G HA2 0.583 4.541 3.960 -0.003 0.000 0.300 47 G HA3 0.583 4.541 3.960 -0.003 0.000 0.300 47 G C -2.322 172.464 174.900 -0.189 0.000 1.330 47 G CA -0.892 44.091 45.100 -0.196 0.000 0.813 47 G HN 0.731 nan 8.290 nan 0.000 0.487 48 K N 0.152 120.469 120.400 -0.139 0.000 2.375 48 K HA 0.631 4.949 4.320 -0.003 0.000 0.249 48 K C 0.047 176.577 176.600 -0.116 0.000 0.942 48 K CA -0.665 55.551 56.287 -0.119 0.000 0.806 48 K CB 2.137 34.586 32.500 -0.085 0.000 1.227 48 K HN 0.794 nan 8.250 nan 0.000 0.430 49 T N -0.994 113.486 114.554 -0.124 0.000 2.898 49 T HA 0.145 4.494 4.350 -0.003 0.000 0.301 49 T C 0.776 175.422 174.700 -0.089 0.000 1.049 49 T CA -0.701 61.321 62.100 -0.130 0.000 1.095 49 T CB 0.992 69.769 68.868 -0.153 0.000 0.976 49 T HN 0.575 nan 8.240 nan 0.000 0.539 50 S N 1.195 116.849 115.700 -0.076 0.000 2.623 50 S HA 0.297 4.765 4.470 -0.003 0.000 0.278 50 S C 1.203 175.784 174.600 -0.031 0.000 1.148 50 S CA -0.884 57.292 58.200 -0.040 0.000 1.028 50 S CB 0.382 63.574 63.200 -0.014 0.000 1.145 50 S HN 0.714 nan 8.310 nan 0.000 0.523 51 E N 1.244 121.435 120.200 -0.014 0.000 2.130 51 E HA -0.114 4.235 4.350 -0.003 0.000 0.196 51 E C 2.039 178.634 176.600 -0.009 0.000 0.998 51 E CA 1.729 58.124 56.400 -0.007 0.000 0.806 51 E CB -0.728 28.972 29.700 -0.001 0.000 0.738 51 E HN 0.766 nan 8.360 nan 0.000 0.459 52 S N -0.979 114.717 115.700 -0.006 0.000 2.605 52 S HA 0.290 4.759 4.470 -0.003 0.000 0.217 52 S C 1.447 176.031 174.600 -0.028 0.000 0.958 52 S CA 0.449 58.646 58.200 -0.005 0.000 0.919 52 S CB 0.265 63.476 63.200 0.017 0.000 0.780 52 S HN 0.306 nan 8.310 nan 0.000 0.507 53 G N 0.699 109.467 108.800 -0.054 0.000 2.153 53 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.252 53 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.252 53 G C -0.293 174.533 174.900 -0.122 0.000 0.994 53 G CA 0.326 45.369 45.100 -0.095 0.000 0.698 53 G HN 0.635 nan 8.290 nan 0.000 0.521 54 E N -1.051 119.075 120.200 -0.124 0.000 2.212 54 E HA 0.724 5.072 4.350 -0.003 0.000 0.270 54 E C -0.767 175.617 176.600 -0.361 0.000 0.956 54 E CA -1.089 55.165 56.400 -0.244 0.000 0.825 54 E CB 2.183 31.772 29.700 -0.185 0.000 1.167 54 E HN 0.201 nan 8.360 nan 0.000 0.400 55 L N 2.845 123.750 121.223 -0.529 0.000 2.404 55 L HA 0.349 4.687 4.340 -0.003 0.000 0.272 55 L C -1.361 175.182 176.870 -0.545 0.000 0.980 55 L CA -0.271 54.318 54.840 -0.418 0.000 0.836 55 L CB 0.820 42.731 42.059 -0.246 0.000 1.238 55 L HN 0.589 nan 8.230 nan 0.000 0.408 56 H N 2.958 121.990 119.070 -0.063 0.000 2.824 56 H HA 0.581 5.135 4.556 -0.003 0.000 0.345 56 H C 0.572 175.859 175.328 -0.067 0.000 1.252 56 H CA -0.440 55.572 56.048 -0.060 0.000 1.246 56 H CB 1.560 31.293 29.762 -0.048 0.000 1.908 56 H HN 0.725 nan 8.280 nan 0.000 0.601 57 G N 0.589 109.437 108.800 0.080 0.000 2.225 57 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.267 57 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.267 57 G C 0.899 175.771 174.900 -0.046 0.000 1.024 57 G CA 0.741 45.844 45.100 0.004 0.000 0.784 57 G HN 0.488 nan 8.290 nan 0.000 0.507 58 L N -1.385 119.798 121.223 -0.065 0.000 2.156 58 L HA 0.233 4.571 4.340 -0.003 0.000 0.208 58 L C 1.689 178.484 176.870 -0.125 0.000 1.095 58 L CA 1.781 56.562 54.840 -0.098 0.000 0.770 58 L CB 0.091 42.097 42.059 -0.089 0.000 0.914 58 L HN 0.486 nan 8.230 nan 0.000 0.439 59 T N -2.317 112.174 114.554 -0.104 0.000 2.661 59 T HA 0.368 4.716 4.350 -0.003 0.000 0.305 59 T C -1.034 173.649 174.700 -0.028 0.000 1.441 59 T CA -0.145 61.903 62.100 -0.087 0.000 0.999 59 T CB 1.513 70.389 68.868 0.014 0.000 1.650 59 T HN 0.131 nan 8.240 nan 0.000 0.489 60 T N -0.524 114.054 114.554 0.042 0.000 2.930 60 T HA 0.507 4.855 4.350 -0.003 0.000 0.290 60 T C 1.186 175.986 174.700 0.166 0.000 1.052 60 T CA -0.210 61.934 62.100 0.073 0.000 1.017 60 T CB 1.733 70.635 68.868 0.056 0.000 1.137 60 T HN 0.722 nan 8.240 nan 0.000 0.511 61 E N 1.007 121.300 120.200 0.155 0.000 2.160 61 E HA -0.262 4.087 4.350 -0.003 0.000 0.195 61 E C 1.427 178.144 176.600 0.193 0.000 0.991 61 E CA 1.612 58.134 56.400 0.203 0.000 0.810 61 E CB -0.391 29.392 29.700 0.139 0.000 0.742 61 E HN 0.904 nan 8.360 nan 0.000 0.466 62 E N 0.799 121.086 120.200 0.145 0.000 2.072 62 E HA -0.190 4.159 4.350 -0.003 0.000 0.191 62 E C 2.069 178.767 176.600 0.163 0.000 0.985 62 E CA 1.290 57.764 56.400 0.124 0.000 0.801 62 E CB 0.028 29.779 29.700 0.085 0.000 0.750 62 E HN 0.466 nan 8.360 nan 0.000 0.452 63 E N -0.660 119.663 120.200 0.205 0.000 2.318 63 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 63 E C 0.126 177.020 176.600 0.490 0.000 0.998 63 E CA -0.148 56.417 56.400 0.276 0.000 0.859 63 E CB 0.091 29.906 29.700 0.192 0.000 0.812 63 E HN 0.108 nan 8.360 nan 0.000 0.492 64 F N 3.547 123.662 119.950 0.274 0.000 2.659 64 F HA 0.123 4.649 4.527 -0.002 0.000 0.360 64 F C 0.129 176.016 175.800 0.144 0.000 1.218 64 F CA -1.104 57.029 58.000 0.222 0.000 1.317 64 F CB -0.633 38.446 39.000 0.130 0.000 1.697 64 F HN -0.198 nan 8.300 nan 0.000 0.637 65 V N 0.507 120.526 119.914 0.174 0.000 3.441 65 V HA 0.327 4.445 4.120 -0.003 0.000 0.300 65 V C 0.418 176.478 176.094 -0.057 0.000 1.062 65 V CA -1.166 61.157 62.300 0.038 0.000 1.064 65 V CB 0.401 32.273 31.823 0.082 0.000 1.197 65 V HN 0.423 nan 8.190 nan 0.000 0.451 66 E N 0.841 121.009 120.200 -0.053 0.000 2.442 66 E HA 0.492 4.840 4.350 -0.003 0.000 0.262 66 E C 0.298 176.867 176.600 -0.052 0.000 1.004 66 E CA 0.673 57.035 56.400 -0.062 0.000 0.928 66 E CB 0.428 30.103 29.700 -0.042 0.000 0.937 66 E HN 1.231 nan 8.360 nan 0.000 0.446 67 G N 1.326 110.091 108.800 -0.058 0.000 2.320 67 G HA2 0.235 4.194 3.960 -0.003 0.000 0.297 67 G HA3 0.235 4.194 3.960 -0.003 0.000 0.297 67 G C -1.406 173.369 174.900 -0.209 0.000 1.344 67 G CA -1.103 43.883 45.100 -0.190 0.000 0.851 67 G HN 0.390 nan 8.290 nan 0.000 0.567 68 I N 1.026 121.401 120.570 -0.326 0.000 2.321 68 I HA 0.440 4.609 4.170 -0.003 0.000 0.291 68 I C -0.797 175.136 176.117 -0.306 0.000 0.998 68 I CA -0.595 60.572 61.300 -0.221 0.000 1.227 68 I CB 1.041 38.962 38.000 -0.131 0.000 1.368 68 I HN 0.376 nan 8.210 nan 0.000 0.466 69 Y N 5.276 125.354 120.300 -0.370 0.000 2.487 69 Y HA 0.499 5.048 4.550 -0.002 0.000 0.337 69 Y C 0.063 175.828 175.900 -0.226 0.000 1.076 69 Y CA -0.878 57.038 58.100 -0.306 0.000 1.115 69 Y CB 1.662 39.740 38.460 -0.637 0.000 1.235 69 Y HN 0.373 nan 8.280 nan 0.000 0.468 70 K N 1.826 122.244 120.400 0.030 0.000 2.426 70 K HA 0.680 4.999 4.320 -0.003 0.000 0.254 70 K C -2.090 174.562 176.600 0.087 0.000 0.936 70 K CA -0.566 55.642 56.287 -0.132 0.000 0.801 70 K CB 1.407 33.414 32.500 -0.820 0.000 1.139 70 K HN 0.548 nan 8.250 nan 0.000 0.424 71 V N 3.979 123.979 119.914 0.144 0.000 2.347 71 V HA 0.269 4.387 4.120 -0.003 0.000 0.280 71 V C -0.430 175.699 176.094 0.059 0.000 1.021 71 V CA -0.654 61.730 62.300 0.139 0.000 0.847 71 V CB 1.277 33.200 31.823 0.168 0.000 0.990 71 V HN 0.817 nan 8.190 nan 0.000 0.444 72 E N 4.749 124.985 120.200 0.061 0.000 2.151 72 E HA 0.567 4.915 4.350 -0.003 0.000 0.275 72 E C -1.221 175.379 176.600 0.000 0.000 0.936 72 E CA -0.586 55.803 56.400 -0.019 0.000 0.777 72 E CB 1.409 31.081 29.700 -0.046 0.000 1.108 72 E HN 0.623 nan 8.360 nan 0.000 0.401 73 I N 3.678 124.226 120.570 -0.036 0.000 2.355 73 I HA 0.112 4.280 4.170 -0.003 0.000 0.288 73 I C -0.296 175.818 176.117 -0.005 0.000 0.999 73 I CA -0.685 60.585 61.300 -0.049 0.000 1.163 73 I CB 1.388 39.318 38.000 -0.117 0.000 1.316 73 I HN 0.467 nan 8.210 nan 0.000 0.454 74 D N 4.797 125.214 120.400 0.028 0.000 2.508 74 D HA 0.013 4.651 4.640 -0.003 0.000 0.224 74 D C 1.465 177.802 176.300 0.061 0.000 1.171 74 D CA -0.062 53.985 54.000 0.078 0.000 1.006 74 D CB 0.629 41.490 40.800 0.101 0.000 1.073 74 D HN 0.668 nan 8.370 nan 0.000 0.513 75 T N 0.494 115.091 114.554 0.071 0.000 2.777 75 T HA -0.198 4.150 4.350 -0.003 0.000 0.266 75 T C 1.877 176.722 174.700 0.241 0.000 1.040 75 T CA 0.901 63.064 62.100 0.105 0.000 1.141 75 T CB -0.097 68.863 68.868 0.154 0.000 0.868 75 T HN 0.179 nan 8.240 nan 0.000 0.444 76 K N 1.699 122.238 120.400 0.232 0.000 2.034 76 K HA -0.105 4.214 4.320 -0.003 0.000 0.214 76 K C 2.518 179.231 176.600 0.188 0.000 1.051 76 K CA 2.043 58.464 56.287 0.223 0.000 0.931 76 K CB -0.894 31.688 32.500 0.135 0.000 0.715 76 K HN 0.375 nan 8.250 nan 0.000 0.446 77 S N -0.620 115.161 115.700 0.134 0.000 2.382 77 S HA -0.138 4.331 4.470 -0.003 0.000 0.228 77 S C 1.608 176.255 174.600 0.078 0.000 1.027 77 S CA 1.151 59.408 58.200 0.096 0.000 0.991 77 S CB -0.574 62.673 63.200 0.079 0.000 0.823 77 S HN 0.453 nan 8.310 nan 0.000 0.469 78 Y N 0.917 121.172 120.300 -0.074 0.000 2.097 78 Y HA -0.201 4.347 4.550 -0.002 0.000 0.282 78 Y C 1.871 177.656 175.900 -0.191 0.000 1.152 78 Y CA 1.327 59.297 58.100 -0.215 0.000 1.136 78 Y CB -0.651 37.556 38.460 -0.423 0.000 0.975 78 Y HN 0.283 nan 8.280 nan 0.000 0.498 79 W N 0.736 122.028 121.300 -0.015 0.000 2.381 79 W HA -0.125 4.534 4.660 -0.003 0.000 0.301 79 W C 2.449 178.909 176.519 -0.097 0.000 1.205 79 W CA 1.300 58.588 57.345 -0.095 0.000 1.285 79 W CB -0.206 29.287 29.460 0.055 0.000 1.133 79 W HN -0.095 nan 8.180 nan 0.000 0.521 80 K N 0.165 120.674 120.400 0.181 0.000 2.097 80 K HA -0.129 4.190 4.320 -0.003 0.000 0.206 80 K C 2.078 178.697 176.600 0.030 0.000 1.049 80 K CA 1.391 57.736 56.287 0.097 0.000 0.933 80 K CB -0.539 32.008 32.500 0.078 0.000 0.717 80 K HN 0.081 nan 8.250 nan 0.000 0.442 81 A N 0.359 123.164 122.820 -0.025 0.000 2.248 81 A HA -0.057 4.262 4.320 -0.003 0.000 0.210 81 A C 1.324 178.859 177.584 -0.081 0.000 1.174 81 A CA 1.034 53.036 52.037 -0.058 0.000 0.750 81 A CB -0.053 18.895 19.000 -0.086 0.000 0.780 81 A HN 0.105 nan 8.150 nan 0.000 0.478 82 L N -2.039 119.145 121.223 -0.066 0.000 2.858 82 L HA 0.355 4.693 4.340 -0.003 0.000 0.251 82 L C 1.473 178.365 176.870 0.037 0.000 1.149 82 L CA 0.832 55.651 54.840 -0.036 0.000 0.955 82 L CB 0.071 42.096 42.059 -0.058 0.000 1.289 82 L HN 0.508 nan 8.230 nan 0.000 0.542 83 G N 0.316 109.141 108.800 0.043 0.000 2.136 83 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.242 83 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.242 83 G C 0.294 175.234 174.900 0.066 0.000 0.989 83 G CA 0.241 45.370 45.100 0.048 0.000 0.682 83 G HN 0.275 nan 8.290 nan 0.000 0.522 84 I N 0.722 121.356 120.570 0.106 0.000 2.441 84 I HA 0.491 4.659 4.170 -0.003 0.000 0.295 84 I C 0.386 176.556 176.117 0.088 0.000 0.994 84 I CA -0.747 60.608 61.300 0.091 0.000 1.144 84 I CB 2.103 40.162 38.000 0.097 0.000 1.314 84 I HN 0.097 nan 8.210 nan 0.000 0.445 85 S N 7.939 123.667 115.700 0.046 0.000 2.464 85 S HA 0.417 4.886 4.470 -0.003 0.000 0.313 85 S C -2.002 172.578 174.600 -0.033 0.000 1.078 85 S CA -1.353 56.865 58.200 0.031 0.000 1.096 85 S CB 0.146 63.367 63.200 0.035 0.000 1.032 85 S HN 0.379 nan 8.310 nan 0.000 0.498 86 P HA 0.191 nan 4.420 nan 0.000 0.276 86 P C 0.423 177.555 177.300 -0.280 0.000 1.252 86 P CA -0.609 62.367 63.100 -0.206 0.000 0.802 86 P CB 0.629 32.328 31.700 -0.001 0.000 1.035 87 F N 1.035 120.572 119.950 -0.689 0.000 2.149 87 F HA 0.011 4.536 4.527 -0.002 0.000 0.294 87 F C 1.000 176.521 175.800 -0.464 0.000 1.095 87 F CA 0.907 58.471 58.000 -0.727 0.000 1.276 87 F CB -0.551 37.796 39.000 -1.089 0.000 1.023 87 F HN 0.322 nan 8.300 nan 0.000 0.480 88 H N 0.419 119.468 119.070 -0.034 0.000 2.562 88 H HA 0.157 4.712 4.556 -0.003 0.000 0.352 88 H C 1.206 176.473 175.328 -0.101 0.000 1.125 88 H CA -0.148 55.865 56.048 -0.058 0.000 1.379 88 H CB 0.695 30.569 29.762 0.187 0.000 1.464 88 H HN 0.055 nan 8.280 nan 0.000 0.563 89 E N 1.490 121.637 120.200 -0.090 0.000 2.107 89 E HA -0.056 4.292 4.350 -0.003 0.000 0.191 89 E C 0.407 177.006 176.600 -0.002 0.000 0.982 89 E CA 1.099 57.433 56.400 -0.111 0.000 0.809 89 E CB 0.199 29.755 29.700 -0.240 0.000 0.756 89 E HN 0.801 nan 8.360 nan 0.000 0.459 90 H N -3.316 115.790 119.070 0.060 0.000 2.876 90 H HA 0.625 5.180 4.556 -0.002 0.000 0.284 90 H C -1.442 173.808 175.328 -0.131 0.000 1.445 90 H CA -0.794 55.245 56.048 -0.015 0.000 1.141 90 H CB 0.826 30.574 29.762 -0.022 0.000 1.816 90 H HN -0.054 nan 8.280 nan 0.000 0.511 91 A N 0.881 123.680 122.820 -0.035 0.000 2.342 91 A HA 0.498 4.816 4.320 -0.003 0.000 0.323 91 A C -0.627 176.939 177.584 -0.029 0.000 1.125 91 A CA -0.660 51.154 52.037 -0.373 0.000 0.785 91 A CB 1.415 19.888 19.000 -0.879 0.000 1.221 91 A HN 0.605 nan 8.150 nan 0.000 0.463 92 E N 1.062 121.302 120.200 0.067 0.000 2.187 92 E HA 0.528 4.877 4.350 -0.003 0.000 0.268 92 E C -1.471 175.184 176.600 0.092 0.000 0.896 92 E CA -0.639 55.806 56.400 0.076 0.000 0.766 92 E CB 2.329 32.092 29.700 0.106 0.000 1.142 92 E HN 0.372 nan 8.360 nan 0.000 0.408 93 V N 3.852 123.821 119.914 0.091 0.000 2.376 93 V HA 0.276 4.395 4.120 -0.003 0.000 0.287 93 V C -0.455 175.793 176.094 0.257 0.000 1.015 93 V CA -0.768 61.628 62.300 0.161 0.000 0.834 93 V CB 1.556 33.456 31.823 0.128 0.000 1.001 93 V HN 0.398 nan 8.190 nan 0.000 0.428 94 V N 6.833 126.900 119.914 0.254 0.000 2.417 94 V HA 0.725 4.844 4.120 -0.003 0.000 0.291 94 V C -0.462 175.859 176.094 0.379 0.000 1.024 94 V CA -0.457 61.995 62.300 0.254 0.000 0.861 94 V CB 1.195 33.120 31.823 0.170 0.000 0.985 94 V HN 0.811 nan 8.190 nan 0.000 0.436 95 F N 1.259 121.281 119.950 0.119 0.000 2.668 95 F HA 0.747 5.274 4.527 -0.001 0.000 0.309 95 F C -0.457 175.402 175.800 0.097 0.000 1.117 95 F CA -1.027 57.027 58.000 0.090 0.000 0.951 95 F CB 1.305 40.333 39.000 0.046 0.000 1.323 95 F HN 0.216 nan 8.300 nan 0.000 0.451 96 T N 2.077 116.697 114.554 0.111 0.000 2.806 96 T HA 0.755 5.103 4.350 -0.003 0.000 0.290 96 T C -0.263 174.473 174.700 0.060 0.000 0.966 96 T CA -0.077 62.031 62.100 0.013 0.000 1.060 96 T CB 0.995 69.895 68.868 0.054 0.000 0.927 96 T HN 0.939 nan 8.240 nan 0.000 0.485 97 A N 3.326 126.096 122.820 -0.084 0.000 2.374 97 A HA 0.692 5.010 4.320 -0.003 0.000 0.317 97 A C 0.586 178.109 177.584 -0.102 0.000 1.094 97 A CA -0.868 51.078 52.037 -0.153 0.000 0.765 97 A CB 0.526 19.129 19.000 -0.662 0.000 1.268 97 A HN 0.823 nan 8.150 nan 0.000 0.438 98 N N 0.733 119.468 118.700 0.059 0.000 2.708 98 N HA -0.184 4.554 4.740 -0.003 0.000 0.251 98 N C 0.337 175.853 175.510 0.010 0.000 1.123 98 N CA 1.327 54.387 53.050 0.016 0.000 0.739 98 N CB -0.775 37.632 38.487 -0.134 0.000 1.113 98 N HN 0.930 nan 8.380 nan 0.000 0.561 99 D N -0.376 120.044 120.400 0.034 0.000 2.378 99 D HA -0.039 4.600 4.640 -0.003 0.000 0.227 99 D C 0.671 176.986 176.300 0.025 0.000 1.012 99 D CA 0.926 54.938 54.000 0.020 0.000 0.905 99 D CB -0.145 40.671 40.800 0.026 0.000 0.895 99 D HN 0.381 nan 8.370 nan 0.000 0.532 100 S N -1.194 114.527 115.700 0.035 0.000 2.901 100 S HA 0.543 5.012 4.470 -0.003 0.000 0.248 100 S C 0.568 175.182 174.600 0.025 0.000 1.021 100 S CA -0.157 58.060 58.200 0.028 0.000 1.090 100 S CB 0.542 63.761 63.200 0.032 0.000 1.039 100 S HN 0.595 nan 8.310 nan 0.000 0.514 101 G N 2.134 110.948 108.800 0.023 0.000 2.619 101 G HA2 0.050 4.008 3.960 -0.003 0.000 0.686 101 G HA3 0.050 4.008 3.960 -0.003 0.000 0.686 101 G C -3.431 171.487 174.900 0.030 0.000 1.256 101 G CA -0.747 44.366 45.100 0.021 0.000 0.826 101 G HN 0.283 nan 8.290 nan 0.000 0.619 102 P HA 0.363 nan 4.420 nan 0.000 0.271 102 P C -0.145 177.184 177.300 0.049 0.000 1.216 102 P CA 0.281 63.416 63.100 0.058 0.000 0.771 102 P CB 0.833 32.574 31.700 0.068 0.000 0.864 103 R N 1.960 122.505 120.500 0.075 0.000 2.855 103 R HA 0.538 4.877 4.340 -0.003 0.000 0.266 103 R C -0.008 176.260 176.300 -0.053 0.000 1.034 103 R CA -1.019 55.036 56.100 -0.076 0.000 0.944 103 R CB 2.237 32.370 30.300 -0.278 0.000 1.219 103 R HN 0.428 nan 8.270 nan 0.000 0.474 104 R N 1.076 121.457 120.500 -0.199 0.000 2.393 104 R HA 0.380 4.718 4.340 -0.003 0.000 0.310 104 R C -1.265 174.880 176.300 -0.257 0.000 0.968 104 R CA -0.536 55.524 56.100 -0.067 0.000 0.867 104 R CB 1.223 31.506 30.300 -0.027 0.000 1.124 104 R HN 0.455 nan 8.270 nan 0.000 0.450 105 Y N 0.298 120.648 120.300 0.082 0.000 2.364 105 Y HA 0.322 4.871 4.550 -0.002 0.000 0.340 105 Y C 0.157 176.032 175.900 -0.041 0.000 0.975 105 Y CA -0.671 57.437 58.100 0.013 0.000 1.089 105 Y CB 2.533 41.017 38.460 0.039 0.000 1.192 105 Y HN 0.395 nan 8.280 nan 0.000 0.454 106 T N 5.211 119.802 114.554 0.062 0.000 2.815 106 T HA 0.481 4.830 4.350 -0.003 0.000 0.289 106 T C -0.601 174.082 174.700 -0.028 0.000 1.000 106 T CA -0.525 61.581 62.100 0.010 0.000 0.958 106 T CB 0.415 69.282 68.868 -0.001 0.000 0.944 106 T HN 0.269 nan 8.240 nan 0.000 0.442 107 I N 3.433 123.970 120.570 -0.055 0.000 2.312 107 I HA 0.559 4.727 4.170 -0.003 0.000 0.290 107 I C 0.472 176.553 176.117 -0.059 0.000 1.008 107 I CA -0.861 60.389 61.300 -0.082 0.000 1.226 107 I CB 0.576 38.517 38.000 -0.099 0.000 1.371 107 I HN 0.648 nan 8.210 nan 0.000 0.468 108 A N 5.672 128.466 122.820 -0.043 0.000 2.324 108 A HA 0.934 5.252 4.320 -0.003 0.000 0.330 108 A C -0.377 177.197 177.584 -0.017 0.000 1.165 108 A CA -0.488 51.529 52.037 -0.033 0.000 0.813 108 A CB 1.448 20.437 19.000 -0.019 0.000 1.197 108 A HN 0.819 nan 8.150 nan 0.000 0.484 109 A N 1.358 124.165 122.820 -0.023 0.000 2.427 109 A HA 0.638 4.956 4.320 -0.003 0.000 0.298 109 A C -1.422 176.169 177.584 0.013 0.000 1.036 109 A CA -0.385 51.654 52.037 0.004 0.000 0.701 109 A CB 1.183 20.160 19.000 -0.038 0.000 1.250 109 A HN 1.578 nan 8.150 nan 0.000 0.412 110 L N 3.225 124.491 121.223 0.071 0.000 2.305 110 L HA 0.735 5.073 4.340 -0.003 0.000 0.284 110 L C -1.187 175.783 176.870 0.168 0.000 1.013 110 L CA -0.258 54.635 54.840 0.089 0.000 0.819 110 L CB 0.935 43.047 42.059 0.088 0.000 1.227 110 L HN 0.622 nan 8.230 nan 0.000 0.417 111 L N 4.108 125.446 121.223 0.191 0.000 2.325 111 L HA 0.734 5.073 4.340 -0.003 0.000 0.278 111 L C 0.054 177.267 176.870 0.572 0.000 1.023 111 L CA -0.437 54.625 54.840 0.370 0.000 0.811 111 L CB 1.771 44.011 42.059 0.300 0.000 1.249 111 L HN 0.607 nan 8.230 nan 0.000 0.431 112 S N 1.005 117.041 115.700 0.560 0.000 2.588 112 S HA 0.425 4.893 4.470 -0.003 0.000 0.275 112 S C -2.108 172.482 174.600 -0.017 0.000 1.130 112 S CA -0.860 57.522 58.200 0.303 0.000 0.855 112 S CB 2.393 65.700 63.200 0.178 0.000 1.116 112 S HN 0.330 nan 8.310 nan 0.000 0.472 113 P HA -0.093 nan 4.420 nan 0.000 0.216 113 P C 0.036 177.230 177.300 -0.177 0.000 1.154 113 P CA 1.544 64.224 63.100 -0.700 0.000 0.865 113 P CB 0.069 31.468 31.700 -0.501 0.000 0.789 114 Y N -1.954 118.300 120.300 -0.077 0.000 2.636 114 Y HA 0.487 5.036 4.550 -0.002 0.000 0.260 114 Y C 0.648 176.619 175.900 0.119 0.000 1.177 114 Y CA -0.105 57.990 58.100 -0.009 0.000 1.209 114 Y CB 0.516 38.880 38.460 -0.159 0.000 1.166 114 Y HN -0.162 nan 8.280 nan 0.000 0.531 115 S N 0.133 116.025 115.700 0.321 0.000 2.565 115 S HA 0.642 5.111 4.470 -0.003 0.000 0.274 115 S C -2.016 172.732 174.600 0.246 0.000 1.144 115 S CA -0.527 57.805 58.200 0.220 0.000 0.849 115 S CB 0.768 64.027 63.200 0.098 0.000 1.103 115 S HN 0.199 nan 8.310 nan 0.000 0.455 116 Y N -0.042 120.285 120.300 0.045 0.000 2.558 116 Y HA 0.790 5.338 4.550 -0.003 0.000 0.333 116 Y C -0.879 175.024 175.900 0.005 0.000 1.125 116 Y CA -0.690 57.428 58.100 0.029 0.000 1.039 116 Y CB 0.910 39.366 38.460 -0.008 0.000 1.331 116 Y HN 0.738 nan 8.280 nan 0.000 0.456 117 S N 1.196 117.008 115.700 0.187 0.000 2.548 117 S HA 0.838 5.306 4.470 -0.003 0.000 0.286 117 S C -1.089 173.610 174.600 0.165 0.000 1.098 117 S CA -0.583 57.675 58.200 0.097 0.000 0.930 117 S CB 2.086 65.311 63.200 0.042 0.000 1.070 117 S HN 1.094 nan 8.310 nan 0.000 0.480 118 T N 0.777 115.409 114.554 0.130 0.000 2.900 118 T HA 0.731 5.079 4.350 -0.003 0.000 0.295 118 T C -1.035 173.694 174.700 0.048 0.000 1.044 118 T CA -0.228 61.930 62.100 0.097 0.000 0.995 118 T CB 1.948 70.889 68.868 0.122 0.000 1.072 118 T HN 0.894 nan 8.240 nan 0.000 0.473 119 T N 1.559 116.125 114.554 0.019 0.000 2.883 119 T HA 0.808 5.156 4.350 -0.003 0.000 0.296 119 T C -1.562 173.124 174.700 -0.023 0.000 1.117 119 T CA -0.312 61.790 62.100 0.003 0.000 1.006 119 T CB 1.371 70.242 68.868 0.005 0.000 1.191 119 T HN 0.966 nan 8.240 nan 0.000 0.508 120 A N 2.022 124.825 122.820 -0.029 0.000 2.386 120 A HA 0.792 5.110 4.320 -0.003 0.000 0.311 120 A C -1.229 176.338 177.584 -0.028 0.000 1.068 120 A CA -0.547 51.461 52.037 -0.049 0.000 0.743 120 A CB 1.622 20.571 19.000 -0.086 0.000 1.258 120 A HN 0.704 nan 8.150 nan 0.000 0.429 121 V N 2.433 122.329 119.914 -0.030 0.000 2.409 121 V HA 0.502 4.620 4.120 -0.003 0.000 0.291 121 V C -0.561 175.489 176.094 -0.075 0.000 1.020 121 V CA -0.476 61.800 62.300 -0.039 0.000 0.848 121 V CB 1.437 33.242 31.823 -0.031 0.000 0.990 121 V HN 0.650 nan 8.190 nan 0.000 0.430 122 V N 4.395 124.244 119.914 -0.108 0.000 2.444 122 V HA 0.675 4.793 4.120 -0.003 0.000 0.294 122 V C 0.175 176.162 176.094 -0.179 0.000 1.022 122 V CA -0.342 61.819 62.300 -0.233 0.000 0.850 122 V CB 2.064 33.746 31.823 -0.235 0.000 0.992 122 V HN 1.016 nan 8.190 nan 0.000 0.426 123 T N 1.001 115.437 114.554 -0.196 0.000 2.887 123 T HA 0.547 4.896 4.350 -0.003 0.000 0.288 123 T C -0.575 174.052 174.700 -0.121 0.000 1.021 123 T CA -0.828 61.199 62.100 -0.121 0.000 1.000 123 T CB 1.802 70.623 68.868 -0.078 0.000 1.034 123 T HN 0.477 nan 8.240 nan 0.000 0.467 124 N N 3.468 122.122 118.700 -0.077 0.000 2.419 124 N HA 0.458 5.196 4.740 -0.003 0.000 0.264 124 N C -1.631 173.859 175.510 -0.033 0.000 1.031 124 N CA -1.468 51.550 53.050 -0.054 0.000 0.951 124 N CB 0.579 39.043 38.487 -0.037 0.000 1.101 124 N HN 0.607 nan 8.380 nan 0.000 0.488 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 125 P CB 0.000 31.705 31.700 0.008 0.000 0.726