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 3cjt_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGAHKP GREKVGRXXX DATA SEQUENCE XXXXEIAKQK MPXXXXXXLE AAARMIAGSA RSMGVEVVG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.700 176.600 0.166 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.324 32.500 -0.294 0.000 1.064 3 K N 2.793 123.343 120.400 0.250 0.000 2.376 3 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 3 K C -0.732 175.975 176.600 0.178 0.000 0.939 3 K CA -0.738 55.656 56.287 0.177 0.000 0.809 3 K CB 1.947 34.502 32.500 0.091 0.000 1.121 3 K HN 0.382 nan 8.250 nan 0.000 0.425 4 V N 4.966 124.903 119.914 0.039 0.000 2.521 4 V HA -0.012 4.108 4.120 -0.000 0.000 0.286 4 V C 1.403 177.406 176.094 -0.151 0.000 1.034 4 V CA -0.014 62.174 62.300 -0.188 0.000 1.045 4 V CB 0.992 32.695 31.823 -0.200 0.000 0.974 4 V HN 0.714 nan 8.190 nan 0.000 0.480 5 V N 2.140 121.924 119.914 -0.218 0.000 3.125 5 V HA 0.706 4.826 4.120 -0.000 0.000 0.249 5 V C 0.647 176.535 176.094 -0.342 0.000 1.113 5 V CA 0.848 63.027 62.300 -0.202 0.000 1.106 5 V CB 0.130 31.866 31.823 -0.145 0.000 0.768 5 V HN 0.975 nan 8.190 nan 0.000 0.468 6 A N -0.581 121.985 122.820 -0.423 0.000 2.589 6 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 6 A C -1.322 176.085 177.584 -0.294 0.000 1.062 6 A CA -0.321 51.459 52.037 -0.428 0.000 0.686 6 A CB 2.039 20.539 19.000 -0.832 0.000 1.282 6 A HN 0.468 nan 8.150 nan 0.000 0.404 7 V N 1.945 121.744 119.914 -0.191 0.000 2.376 7 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 7 V C -0.547 175.487 176.094 -0.100 0.000 1.015 7 V CA -0.508 61.714 62.300 -0.131 0.000 0.834 7 V CB 1.407 33.176 31.823 -0.089 0.000 1.001 7 V HN 0.709 nan 8.190 nan 0.000 0.428 8 V N 5.934 125.785 119.914 -0.106 0.000 2.370 8 V HA 0.444 4.564 4.120 -0.000 0.000 0.283 8 V C 0.035 176.076 176.094 -0.089 0.000 1.023 8 V CA -0.841 61.397 62.300 -0.103 0.000 0.857 8 V CB 1.602 33.335 31.823 -0.151 0.000 0.985 8 V HN 0.798 nan 8.190 nan 0.000 0.443 9 K N 6.548 126.909 120.400 -0.065 0.000 2.293 9 K HA 0.743 5.063 4.320 -0.000 0.000 0.267 9 K C -1.149 175.416 176.600 -0.058 0.000 1.010 9 K CA -0.421 55.841 56.287 -0.042 0.000 0.875 9 K CB 1.680 34.169 32.500 -0.019 0.000 1.106 9 K HN 0.481 nan 8.250 nan 0.000 0.450 10 L N 1.696 122.882 121.223 -0.062 0.000 2.309 10 L HA 0.464 4.804 4.340 -0.000 0.000 0.261 10 L C -0.437 176.410 176.870 -0.039 0.000 1.021 10 L CA -1.177 53.617 54.840 -0.077 0.000 0.823 10 L CB 2.047 44.020 42.059 -0.144 0.000 1.366 10 L HN 0.460 nan 8.230 nan 0.000 0.423 11 Q N 2.078 121.851 119.800 -0.046 0.000 2.321 11 Q HA 0.698 5.037 4.340 -0.000 0.000 0.270 11 Q C -1.533 174.436 176.000 -0.053 0.000 1.032 11 Q CA -0.513 55.276 55.803 -0.024 0.000 0.784 11 Q CB 3.113 31.842 28.738 -0.015 0.000 1.264 11 Q HN 0.435 nan 8.270 nan 0.000 0.448 12 L N 2.641 123.840 121.223 -0.040 0.000 2.333 12 L HA 0.631 4.970 4.340 -0.000 0.000 0.263 12 L C -2.399 174.506 176.870 0.057 0.000 1.014 12 L CA -2.490 52.306 54.840 -0.074 0.000 0.820 12 L CB 2.317 44.158 42.059 -0.364 0.000 1.352 12 L HN 0.399 nan 8.230 nan 0.000 0.421 13 P HA 0.135 nan 4.420 nan 0.000 0.276 13 P C -0.619 176.792 177.300 0.185 0.000 1.243 13 P CA -0.304 62.839 63.100 0.073 0.000 0.768 13 P CB 1.008 32.730 31.700 0.038 0.000 0.856 14 A N 3.568 126.458 122.820 0.118 0.000 2.584 14 A HA 0.339 4.659 4.320 -0.000 0.000 0.239 14 A C 1.651 179.256 177.584 0.035 0.000 1.043 14 A CA 0.876 52.942 52.037 0.047 0.000 0.756 14 A CB -1.432 17.551 19.000 -0.028 0.000 0.963 14 A HN 0.909 nan 8.150 nan 0.000 0.511 15 G N 1.433 110.212 108.800 -0.034 0.000 2.196 15 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.268 15 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.268 15 G C 0.563 175.495 174.900 0.053 0.000 0.975 15 G CA 1.174 46.260 45.100 -0.023 0.000 0.648 15 G HN 0.895 nan 8.290 nan 0.000 0.538 16 K N 0.011 120.491 120.400 0.133 0.000 2.619 16 K HA 0.662 4.981 4.320 -0.000 0.000 0.201 16 K C 0.951 177.599 176.600 0.080 0.000 1.090 16 K CA 0.536 56.877 56.287 0.089 0.000 1.063 16 K CB 0.601 33.137 32.500 0.061 0.000 0.810 16 K HN 0.719 nan 8.250 nan 0.000 0.506 17 A N 0.761 123.653 122.820 0.120 0.000 2.498 17 A HA 0.376 4.695 4.320 -0.000 0.000 0.239 17 A C 0.479 178.056 177.584 -0.011 0.000 1.068 17 A CA 0.448 52.469 52.037 -0.026 0.000 0.766 17 A CB -0.080 18.822 19.000 -0.163 0.000 1.003 17 A HN 0.346 nan 8.150 nan 0.000 0.497 18 T N -1.113 113.426 114.554 -0.025 0.000 2.864 18 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 18 T C -2.601 172.092 174.700 -0.012 0.000 1.082 18 T CA -1.396 60.697 62.100 -0.012 0.000 1.009 18 T CB 1.644 70.506 68.868 -0.010 0.000 1.234 18 T HN 0.258 nan 8.240 nan 0.000 0.526 19 P HA 0.288 nan 4.420 nan 0.000 0.245 19 P C 0.525 177.811 177.300 -0.023 0.000 1.212 19 P CA -0.010 63.086 63.100 -0.007 0.000 0.774 19 P CB -0.414 31.285 31.700 -0.001 0.000 0.999 20 A N 1.265 124.071 122.820 -0.024 0.000 2.409 20 A HA 0.317 4.637 4.320 -0.000 0.000 0.246 20 A C -2.129 175.429 177.584 -0.043 0.000 1.099 20 A CA -0.939 51.080 52.037 -0.030 0.000 0.789 20 A CB -1.249 17.737 19.000 -0.024 0.000 1.053 20 A HN 0.038 nan 8.150 nan 0.000 0.503 21 P HA 0.102 nan 4.420 nan 0.000 0.266 21 P C -1.744 175.521 177.300 -0.059 0.000 1.195 21 P CA -0.645 62.421 63.100 -0.056 0.000 0.768 21 P CB 0.109 31.780 31.700 -0.048 0.000 0.838 22 P HA -0.015 nan 4.420 nan 0.000 0.235 22 P C 1.155 178.385 177.300 -0.117 0.000 1.177 22 P CA 0.518 63.564 63.100 -0.091 0.000 0.785 22 P CB 0.146 31.788 31.700 -0.097 0.000 0.885 23 V N 1.321 121.166 119.914 -0.115 0.000 2.233 23 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 23 V C 2.828 178.839 176.094 -0.139 0.000 1.050 23 V CA 2.534 64.748 62.300 -0.144 0.000 1.010 23 V CB -1.757 30.034 31.823 -0.053 0.000 0.637 23 V HN 0.182 nan 8.190 nan 0.000 0.444 24 G N 1.297 110.043 108.800 -0.090 0.000 2.586 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 24 G C 0.096 174.937 174.900 -0.097 0.000 1.216 24 G CA 1.483 46.535 45.100 -0.080 0.000 0.786 24 G HN 0.575 nan 8.290 nan 0.000 0.583 25 P HA -0.008 nan 4.420 nan 0.000 0.217 25 P C 2.019 179.242 177.300 -0.128 0.000 1.150 25 P CA 2.023 65.062 63.100 -0.102 0.000 0.832 25 P CB -0.214 31.435 31.700 -0.085 0.000 0.787 26 A N -0.511 122.227 122.820 -0.136 0.000 1.898 26 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 26 A C 2.211 179.708 177.584 -0.145 0.000 1.181 26 A CA 1.429 53.382 52.037 -0.140 0.000 0.620 26 A CB -1.431 17.472 19.000 -0.161 0.000 0.819 26 A HN 0.099 nan 8.150 nan 0.000 0.442 27 L N -0.599 120.500 121.223 -0.205 0.000 2.127 27 L HA 0.116 4.456 4.340 -0.000 0.000 0.203 27 L C 2.724 179.511 176.870 -0.138 0.000 1.080 27 L CA 1.556 56.263 54.840 -0.222 0.000 0.768 27 L CB -0.944 40.898 42.059 -0.362 0.000 0.924 27 L HN 0.375 nan 8.230 nan 0.000 0.444 28 G N -1.332 107.388 108.800 -0.133 0.000 2.450 28 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.220 28 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.220 28 G C 1.496 176.314 174.900 -0.136 0.000 1.130 28 G CA 0.777 45.814 45.100 -0.105 0.000 0.760 28 G HN 0.443 nan 8.290 nan 0.000 0.557 29 Q N -0.409 119.259 119.800 -0.219 0.000 2.197 29 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 29 Q C 1.512 177.223 176.000 -0.480 0.000 0.984 29 Q CA 1.283 56.858 55.803 -0.379 0.000 0.869 29 Q CB -0.093 28.328 28.738 -0.529 0.000 0.906 29 Q HN 0.634 nan 8.270 nan 0.000 0.426 30 H N -2.241 116.791 119.070 -0.064 0.000 2.594 30 H HA 0.237 4.792 4.556 -0.001 0.000 0.279 30 H C 0.940 176.254 175.328 -0.023 0.000 1.042 30 H CA 0.614 56.635 56.048 -0.045 0.000 1.177 30 H CB 1.155 30.880 29.762 -0.061 0.000 1.524 30 H HN 0.466 nan 8.280 nan 0.000 0.537 31 G N 1.317 110.135 108.800 0.029 0.000 2.153 31 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 31 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 31 G C 0.616 175.551 174.900 0.058 0.000 0.994 31 G CA 0.326 45.447 45.100 0.035 0.000 0.698 31 G HN 0.687 nan 8.290 nan 0.000 0.521 32 A N -0.258 122.581 122.820 0.032 0.000 2.425 32 A HA 0.529 4.849 4.320 -0.000 0.000 0.242 32 A C 0.800 178.392 177.584 0.014 0.000 1.077 32 A CA 0.257 52.312 52.037 0.030 0.000 0.781 32 A CB 0.275 19.160 19.000 -0.191 0.000 1.020 32 A HN 0.639 nan 8.150 nan 0.000 0.494 33 N N 1.849 120.651 118.700 0.169 0.000 2.406 33 N HA 0.049 4.789 4.740 -0.000 0.000 0.269 33 N C 0.996 176.567 175.510 0.103 0.000 1.210 33 N CA 0.062 53.223 53.050 0.185 0.000 0.966 33 N CB -0.293 38.380 38.487 0.311 0.000 1.293 33 N HN 0.572 nan 8.380 nan 0.000 0.491 34 I N 2.743 123.326 120.570 0.021 0.000 2.118 34 I HA -0.342 3.827 4.170 -0.000 0.000 0.241 34 I C 2.378 178.553 176.117 0.096 0.000 1.070 34 I CA 1.201 62.509 61.300 0.014 0.000 1.327 34 I CB -0.177 37.817 38.000 -0.010 0.000 1.034 34 I HN 0.554 nan 8.210 nan 0.000 0.405 35 M N 0.504 120.157 119.600 0.087 0.000 2.108 35 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 35 M C 2.249 178.621 176.300 0.120 0.000 1.066 35 M CA 1.949 57.300 55.300 0.084 0.000 1.107 35 M CB -0.114 32.526 32.600 0.067 0.000 1.356 35 M HN 0.124 nan 8.290 nan 0.000 0.406 36 E N 0.260 120.575 120.200 0.191 0.000 2.077 36 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 36 E C 1.635 178.440 176.600 0.342 0.000 0.989 36 E CA 1.726 58.285 56.400 0.264 0.000 0.800 36 E CB -0.646 29.257 29.700 0.338 0.000 0.746 36 E HN 0.578 nan 8.360 nan 0.000 0.452 37 F N 0.219 120.310 119.950 0.234 0.000 2.075 37 F HA -0.188 4.334 4.527 -0.007 0.000 0.297 37 F C 2.084 177.874 175.800 -0.018 0.000 1.113 37 F CA 1.565 59.606 58.000 0.068 0.000 1.218 37 F CB -0.721 38.094 39.000 -0.307 0.000 0.984 37 F HN -0.060 nan 8.300 nan 0.000 0.472 38 V N 0.931 120.742 119.914 -0.171 0.000 2.250 38 V HA -0.406 3.713 4.120 -0.000 0.000 0.250 38 V C 2.471 178.474 176.094 -0.151 0.000 1.060 38 V CA 2.613 64.789 62.300 -0.208 0.000 1.030 38 V CB -0.834 30.970 31.823 -0.031 0.000 0.643 38 V HN 0.320 nan 8.190 nan 0.000 0.445 39 K N -0.155 120.214 120.400 -0.051 0.000 2.026 39 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 39 K C 2.301 178.890 176.600 -0.019 0.000 1.048 39 K CA 1.566 57.845 56.287 -0.012 0.000 0.929 39 K CB -0.472 32.047 32.500 0.032 0.000 0.713 39 K HN 0.490 nan 8.250 nan 0.000 0.439 40 A N 0.804 123.629 122.820 0.009 0.000 1.898 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 40 A C 2.014 179.613 177.584 0.024 0.000 1.181 40 A CA 1.099 53.206 52.037 0.115 0.000 0.620 40 A CB -0.706 18.520 19.000 0.378 0.000 0.819 40 A HN 0.362 nan 8.150 nan 0.000 0.442 41 F N 1.662 121.287 119.950 -0.542 0.000 2.095 41 F HA -0.241 4.283 4.527 -0.005 0.000 0.298 41 F C 2.011 177.653 175.800 -0.262 0.000 1.104 41 F CA 2.230 59.843 58.000 -0.645 0.000 1.232 41 F CB -0.232 38.020 39.000 -1.246 0.000 0.987 41 F HN 0.213 nan 8.300 nan 0.000 0.475 42 N N 0.745 119.343 118.700 -0.170 0.000 2.188 42 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 42 N C 2.013 177.425 175.510 -0.164 0.000 1.018 42 N CA 1.388 54.342 53.050 -0.159 0.000 0.858 42 N CB -0.886 37.586 38.487 -0.025 0.000 0.989 42 N HN 0.437 nan 8.380 nan 0.000 0.426 43 A N 0.986 123.747 122.820 -0.099 0.000 1.877 43 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 43 A C 2.292 179.825 177.584 -0.084 0.000 1.186 43 A CA 1.946 53.946 52.037 -0.062 0.000 0.620 43 A CB -0.826 18.166 19.000 -0.013 0.000 0.822 43 A HN 0.308 nan 8.150 nan 0.000 0.443 44 A N -0.704 122.060 122.820 -0.094 0.000 2.067 44 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 44 A C 1.922 179.399 177.584 -0.178 0.000 1.158 44 A CA 1.979 53.968 52.037 -0.080 0.000 0.661 44 A CB -0.764 18.270 19.000 0.056 0.000 0.801 44 A HN 0.841 nan 8.150 nan 0.000 0.452 45 T N -4.499 109.858 114.554 -0.327 0.000 3.266 45 T HA 0.594 4.944 4.350 -0.000 0.000 0.278 45 T C 1.155 175.734 174.700 -0.201 0.000 1.010 45 T CA 0.552 62.456 62.100 -0.327 0.000 0.909 45 T CB 0.455 68.959 68.868 -0.607 0.000 1.122 45 T HN 0.355 nan 8.240 nan 0.000 0.536 46 A N 2.421 125.158 122.820 -0.138 0.000 1.969 46 A HA 0.046 4.365 4.320 -0.000 0.000 0.218 46 A C 1.936 179.488 177.584 -0.055 0.000 1.169 46 A CA 0.723 52.710 52.037 -0.083 0.000 0.635 46 A CB -0.338 18.625 19.000 -0.062 0.000 0.810 46 A HN 0.523 nan 8.150 nan 0.000 0.445 47 N N -0.637 118.032 118.700 -0.052 0.000 2.327 47 N HA 0.235 4.975 4.740 -0.000 0.000 0.231 47 N C 0.454 175.950 175.510 -0.022 0.000 1.130 47 N CA 0.212 53.244 53.050 -0.030 0.000 0.845 47 N CB 0.461 38.933 38.487 -0.025 0.000 1.073 47 N HN 0.521 nan 8.380 nan 0.000 0.496 48 M N -0.923 118.659 119.600 -0.030 0.000 2.346 48 M HA 0.189 4.669 4.480 -0.000 0.000 0.280 48 M C 1.055 177.363 176.300 0.013 0.000 1.075 48 M CA -0.198 55.094 55.300 -0.014 0.000 0.989 48 M CB 0.712 33.288 32.600 -0.040 0.000 1.447 48 M HN 0.151 nan 8.290 nan 0.000 0.511 49 G N 1.607 110.415 108.800 0.012 0.000 2.550 49 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.277 49 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.277 49 G C -0.233 174.689 174.900 0.036 0.000 1.190 49 G CA 0.194 45.313 45.100 0.032 0.000 0.971 49 G HN 0.460 nan 8.290 nan 0.000 0.559 50 D N 2.020 122.460 120.400 0.068 0.000 2.615 50 D HA 0.521 5.161 4.640 -0.000 0.000 0.236 50 D C 1.149 177.483 176.300 0.057 0.000 1.233 50 D CA 0.695 54.734 54.000 0.066 0.000 0.829 50 D CB 0.110 40.959 40.800 0.080 0.000 1.024 50 D HN 0.825 nan 8.370 nan 0.000 0.490 51 A N 0.511 123.342 122.820 0.017 0.000 2.425 51 A HA 0.295 4.615 4.320 -0.000 0.000 0.242 51 A C 0.527 177.908 177.584 -0.339 0.000 1.077 51 A CA -0.184 51.730 52.037 -0.205 0.000 0.781 51 A CB 0.347 19.308 19.000 -0.064 0.000 1.020 51 A HN 0.227 nan 8.150 nan 0.000 0.494 52 I N 1.300 121.449 120.570 -0.701 0.000 2.416 52 I HA 0.233 4.402 4.170 -0.000 0.000 0.288 52 I C -0.587 175.420 176.117 -0.183 0.000 1.051 52 I CA -0.092 60.989 61.300 -0.365 0.000 1.375 52 I CB 1.060 38.826 38.000 -0.390 0.000 1.407 52 I HN 0.212 nan 8.210 nan 0.000 0.516 53 V N 8.352 128.267 119.914 0.003 0.000 2.326 53 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 53 V C -2.280 173.903 176.094 0.147 0.000 1.015 53 V CA -1.889 60.476 62.300 0.109 0.000 0.823 53 V CB 1.271 33.234 31.823 0.233 0.000 1.009 53 V HN 0.570 nan 8.190 nan 0.000 0.436 54 P HA 0.196 nan 4.420 nan 0.000 0.268 54 P C -0.744 176.661 177.300 0.175 0.000 1.204 54 P CA 0.238 63.398 63.100 0.099 0.000 0.768 54 P CB 1.138 32.881 31.700 0.071 0.000 0.842 55 V N 2.883 122.896 119.914 0.166 0.000 2.733 55 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 55 V C -1.119 175.069 176.094 0.157 0.000 1.084 55 V CA -0.681 61.772 62.300 0.256 0.000 0.905 55 V CB 1.950 34.006 31.823 0.387 0.000 1.010 55 V HN 0.453 nan 8.190 nan 0.000 0.424 56 E N 5.113 125.435 120.200 0.204 0.000 2.155 56 E HA 0.574 4.924 4.350 -0.000 0.000 0.264 56 E C -1.487 175.209 176.600 0.160 0.000 0.886 56 E CA -0.713 55.758 56.400 0.119 0.000 0.752 56 E CB 1.498 31.258 29.700 0.099 0.000 1.133 56 E HN 0.660 nan 8.360 nan 0.000 0.414 57 I N 3.309 123.900 120.570 0.035 0.000 2.321 57 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 57 I C -0.050 176.061 176.117 -0.011 0.000 0.998 57 I CA -0.255 61.065 61.300 0.033 0.000 1.227 57 I CB 1.911 39.751 38.000 -0.267 0.000 1.368 57 I HN 0.311 nan 8.210 nan 0.000 0.466 58 T N 7.230 121.818 114.554 0.057 0.000 2.756 58 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 58 T C 0.019 174.609 174.700 -0.183 0.000 0.985 58 T CA -0.261 61.772 62.100 -0.111 0.000 0.955 58 T CB 0.336 69.148 68.868 -0.093 0.000 0.930 58 T HN 0.255 nan 8.240 nan 0.000 0.451 59 I N 3.179 123.552 120.570 -0.328 0.000 2.441 59 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 59 I C -0.708 175.162 176.117 -0.411 0.000 0.994 59 I CA -1.071 60.102 61.300 -0.212 0.000 1.144 59 I CB 1.393 39.306 38.000 -0.144 0.000 1.314 59 I HN 0.527 nan 8.210 nan 0.000 0.445 60 Y N 2.261 122.595 120.300 0.057 0.000 2.596 60 Y HA 0.480 5.029 4.550 -0.000 0.000 0.326 60 Y C 1.189 177.109 175.900 0.033 0.000 1.167 60 Y CA -0.611 57.508 58.100 0.032 0.000 1.246 60 Y CB 1.348 39.830 38.460 0.038 0.000 1.347 60 Y HN 0.587 nan 8.280 nan 0.000 0.515 61 A N -0.020 122.921 122.820 0.201 0.000 2.168 61 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 61 A C 1.100 178.749 177.584 0.109 0.000 1.152 61 A CA 1.520 53.626 52.037 0.115 0.000 0.716 61 A CB -0.702 18.351 19.000 0.087 0.000 0.794 61 A HN 0.756 nan 8.150 nan 0.000 0.465 62 D N -1.886 118.591 120.400 0.128 0.000 2.368 62 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 62 D C 0.751 177.123 176.300 0.120 0.000 1.112 62 D CA -0.111 53.948 54.000 0.100 0.000 0.834 62 D CB -0.265 40.578 40.800 0.072 0.000 0.953 62 D HN 0.451 nan 8.370 nan 0.000 0.505 63 R N -0.963 119.630 120.500 0.155 0.000 3.426 63 R HA -0.154 4.186 4.340 -0.000 0.000 0.478 63 R C 0.390 176.853 176.300 0.272 0.000 0.673 63 R CA 1.010 57.220 56.100 0.183 0.000 1.455 63 R CB -2.622 27.765 30.300 0.146 0.000 2.122 63 R HN 0.382 nan 8.270 nan 0.000 0.418 64 S N 1.205 117.053 115.700 0.247 0.000 2.576 64 S HA 0.456 4.926 4.470 -0.000 0.000 0.272 64 S C 0.130 174.996 174.600 0.443 0.000 1.352 64 S CA 0.087 58.435 58.200 0.247 0.000 1.021 64 S CB 0.505 63.768 63.200 0.105 0.000 0.887 64 S HN 0.405 nan 8.310 nan 0.000 0.542 65 F N -2.096 118.011 119.950 0.261 0.000 2.686 65 F HA 0.812 5.341 4.527 0.002 0.000 0.311 65 F C -0.653 175.322 175.800 0.292 0.000 1.128 65 F CA -0.653 57.509 58.000 0.269 0.000 0.946 65 F CB 1.263 40.354 39.000 0.153 0.000 1.336 65 F HN 0.850 nan 8.300 nan 0.000 0.457 66 T N -0.352 114.458 114.554 0.427 0.000 2.901 66 T HA 0.851 5.201 4.350 -0.000 0.000 0.293 66 T C -1.259 173.754 174.700 0.521 0.000 1.084 66 T CA -0.722 61.569 62.100 0.318 0.000 1.008 66 T CB 2.221 71.189 68.868 0.167 0.000 1.170 66 T HN 1.312 nan 8.240 nan 0.000 0.509 67 F N -0.657 119.484 119.950 0.318 0.000 2.613 67 F HA 0.859 5.390 4.527 0.008 0.000 0.310 67 F C -1.916 174.016 175.800 0.220 0.000 1.085 67 F CA -1.454 56.728 58.000 0.304 0.000 0.945 67 F CB 1.323 40.617 39.000 0.490 0.000 1.298 67 F HN 0.503 nan 8.300 nan 0.000 0.455 68 V N 1.621 121.706 119.914 0.285 0.000 2.540 68 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 68 V C -0.197 176.091 176.094 0.323 0.000 1.035 68 V CA -0.387 62.010 62.300 0.161 0.000 0.873 68 V CB 1.854 33.733 31.823 0.094 0.000 0.992 68 V HN 1.087 nan 8.190 nan 0.000 0.428 69 T N 2.094 116.821 114.554 0.288 0.000 2.928 69 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 69 T C -0.410 174.383 174.700 0.156 0.000 1.008 69 T CA -0.817 61.453 62.100 0.283 0.000 1.057 69 T CB 1.955 70.993 68.868 0.283 0.000 1.018 69 T HN 0.452 nan 8.240 nan 0.000 0.493 70 K N 0.703 121.187 120.400 0.140 0.000 2.312 70 K HA 0.532 4.852 4.320 -0.000 0.000 0.236 70 K C 0.188 176.832 176.600 0.073 0.000 1.079 70 K CA -0.806 55.536 56.287 0.091 0.000 0.900 70 K CB 1.468 34.017 32.500 0.082 0.000 1.297 70 K HN 0.739 nan 8.250 nan 0.000 0.498 71 T N 2.202 116.792 114.554 0.059 0.000 2.910 71 T HA 0.284 4.634 4.350 -0.000 0.000 0.293 71 T C -2.378 172.355 174.700 0.056 0.000 1.015 71 T CA -1.546 60.587 62.100 0.054 0.000 1.094 71 T CB 0.632 69.530 68.868 0.050 0.000 0.968 71 T HN 0.108 nan 8.240 nan 0.000 0.521 72 P HA 0.185 nan 4.420 nan 0.000 0.268 72 P C -2.550 174.806 177.300 0.093 0.000 1.208 72 P CA -1.076 62.054 63.100 0.050 0.000 0.777 72 P CB -0.439 31.329 31.700 0.114 0.000 0.875 73 P HA -0.067 nan 4.420 nan 0.000 0.265 73 P C 0.599 177.984 177.300 0.142 0.000 1.187 73 P CA 0.461 63.621 63.100 0.100 0.000 0.766 73 P CB 0.286 32.039 31.700 0.089 0.000 0.820 74 A N 3.452 126.330 122.820 0.096 0.000 1.892 74 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 74 A C 2.212 179.844 177.584 0.080 0.000 1.188 74 A CA 2.588 54.673 52.037 0.080 0.000 0.631 74 A CB -1.841 17.190 19.000 0.053 0.000 0.822 74 A HN 0.625 nan 8.150 nan 0.000 0.447 75 S N -1.521 114.229 115.700 0.083 0.000 2.383 75 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 75 S C 1.916 176.572 174.600 0.094 0.000 1.030 75 S CA 1.601 59.845 58.200 0.074 0.000 1.002 75 S CB -0.886 62.357 63.200 0.072 0.000 0.829 75 S HN 0.690 nan 8.310 nan 0.000 0.467 76 Y N 2.424 122.737 120.300 0.022 0.000 2.181 76 Y HA 0.017 4.567 4.550 0.000 0.000 0.288 76 Y C 1.994 177.906 175.900 0.021 0.000 1.146 76 Y CA 1.327 59.441 58.100 0.023 0.000 1.164 76 Y CB -0.423 38.053 38.460 0.027 0.000 0.982 76 Y HN 0.202 nan 8.280 nan 0.000 0.515 77 L N -0.432 120.809 121.223 0.030 0.000 2.005 77 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 77 L C 2.423 179.232 176.870 -0.102 0.000 1.072 77 L CA 1.574 56.381 54.840 -0.055 0.000 0.744 77 L CB -0.666 41.430 42.059 0.061 0.000 0.895 77 L HN 0.224 nan 8.230 nan 0.000 0.433 78 I N -0.357 120.185 120.570 -0.047 0.000 2.151 78 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 78 I C 2.802 178.874 176.117 -0.076 0.000 1.080 78 I CA 1.528 62.802 61.300 -0.044 0.000 1.339 78 I CB -0.342 37.650 38.000 -0.013 0.000 1.039 78 I HN 0.168 nan 8.210 nan 0.000 0.409 79 R N 0.401 120.840 120.500 -0.102 0.000 2.073 79 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 79 R C 2.344 178.546 176.300 -0.163 0.000 1.134 79 R CA 1.367 57.401 56.100 -0.111 0.000 0.952 79 R CB -0.251 29.992 30.300 -0.095 0.000 0.850 79 R HN 0.071 nan 8.270 nan 0.000 0.433 80 K N 0.541 120.764 120.400 -0.295 0.000 2.097 80 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 80 K C 1.740 178.245 176.600 -0.158 0.000 1.050 80 K CA 1.581 57.690 56.287 -0.296 0.000 0.938 80 K CB -0.240 31.940 32.500 -0.533 0.000 0.718 80 K HN 0.181 nan 8.250 nan 0.000 0.442 81 A N -0.195 122.547 122.820 -0.130 0.000 2.066 81 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 81 A C 1.972 179.524 177.584 -0.054 0.000 1.157 81 A CA 1.517 53.510 52.037 -0.073 0.000 0.670 81 A CB -0.456 18.511 19.000 -0.055 0.000 0.804 81 A HN 0.315 nan 8.150 nan 0.000 0.453 82 A N -1.986 120.799 122.820 -0.059 0.000 2.308 82 A HA 0.450 4.769 4.320 -0.000 0.000 0.217 82 A C 1.682 179.247 177.584 -0.033 0.000 1.216 82 A CA 1.036 53.051 52.037 -0.038 0.000 0.864 82 A CB -0.721 18.260 19.000 -0.032 0.000 0.902 82 A HN 1.738 nan 8.150 nan 0.000 0.499 83 G N -0.815 107.958 108.800 -0.044 0.000 2.176 83 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 83 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 83 G C 0.167 175.049 174.900 -0.030 0.000 0.979 83 G CA 0.177 45.256 45.100 -0.035 0.000 0.641 83 G HN 0.435 nan 8.290 nan 0.000 0.530 84 L N 1.617 122.821 121.223 -0.033 0.000 2.500 84 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 84 L C 0.811 177.668 176.870 -0.021 0.000 1.149 84 L CA 0.625 55.458 54.840 -0.013 0.000 0.897 84 L CB 0.178 42.233 42.059 -0.007 0.000 1.178 84 L HN 0.673 nan 8.230 nan 0.000 0.473 85 E N 4.005 124.195 120.200 -0.017 0.000 2.429 85 E HA 0.499 4.849 4.350 -0.000 0.000 0.276 85 E C -1.358 175.207 176.600 -0.057 0.000 0.953 85 E CA -1.212 55.170 56.400 -0.030 0.000 0.787 85 E CB 2.007 31.682 29.700 -0.042 0.000 1.307 85 E HN 0.482 nan 8.360 nan 0.000 0.458 86 K N 0.370 120.743 120.400 -0.044 0.000 2.098 86 K HA 0.642 4.962 4.320 -0.000 0.000 0.257 86 K C 0.532 177.050 176.600 -0.136 0.000 0.999 86 K CA 0.202 56.448 56.287 -0.068 0.000 0.924 86 K CB 1.392 33.890 32.500 -0.003 0.000 1.028 86 K HN 0.857 nan 8.250 nan 0.000 0.466 87 G N 1.156 109.849 108.800 -0.179 0.000 2.601 87 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.233 87 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.233 87 G C 0.096 174.874 174.900 -0.204 0.000 1.896 87 G CA -0.192 44.823 45.100 -0.141 0.000 1.514 87 G HN 0.984 nan 8.290 nan 0.000 0.512 88 A N 1.857 124.549 122.820 -0.214 0.000 3.004 88 A HA 0.462 4.782 4.320 -0.000 0.000 0.252 88 A C 0.317 177.815 177.584 -0.144 0.000 1.802 88 A CA 0.186 52.138 52.037 -0.142 0.000 1.424 88 A CB -1.032 17.916 19.000 -0.088 0.000 1.005 88 A HN 0.555 nan 8.150 nan 0.000 0.631 89 H N 1.248 120.320 119.070 0.003 0.000 2.969 89 H HA 0.271 4.827 4.556 -0.000 0.000 0.269 89 H C -0.024 175.305 175.328 0.002 0.000 1.223 89 H CA 0.338 56.387 56.048 0.002 0.000 1.400 89 H CB 0.313 30.076 29.762 0.002 0.000 1.500 89 H HN 0.434 nan 8.280 nan 0.000 0.486 90 K N 3.791 124.259 120.400 0.113 0.000 2.156 90 K HA 0.333 4.652 4.320 -0.000 0.000 0.250 90 K C -2.067 174.562 176.600 0.048 0.000 0.955 90 K CA -1.810 54.514 56.287 0.062 0.000 0.855 90 K CB 0.981 33.503 32.500 0.037 0.000 1.101 90 K HN 0.354 nan 8.250 nan 0.000 0.434 91 P HA 0.047 nan 4.420 nan 0.000 0.266 91 P C 0.260 177.570 177.300 0.018 0.000 1.193 91 P CA 0.368 63.480 63.100 0.020 0.000 0.770 91 P CB 0.448 32.157 31.700 0.015 0.000 0.836 92 G N 1.461 110.269 108.800 0.013 0.000 2.512 92 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.210 92 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.210 92 G C -0.594 174.314 174.900 0.013 0.000 1.295 92 G CA -0.829 44.277 45.100 0.011 0.000 0.934 92 G HN 0.676 nan 8.290 nan 0.000 0.554 93 R N 1.598 122.105 120.500 0.012 0.000 2.583 93 R HA 0.249 4.589 4.340 -0.000 0.000 0.274 93 R C 0.227 176.540 176.300 0.021 0.000 0.998 93 R CA 0.804 56.912 56.100 0.013 0.000 1.081 93 R CB -0.181 30.126 30.300 0.011 0.000 0.940 93 R HN 0.640 nan 8.270 nan 0.000 0.413 94 E N 2.376 122.589 120.200 0.021 0.000 2.290 94 E HA 0.221 4.571 4.350 -0.000 0.000 0.274 94 E C -0.870 175.745 176.600 0.025 0.000 0.889 94 E CA -0.721 55.700 56.400 0.034 0.000 0.760 94 E CB 2.465 32.196 29.700 0.052 0.000 1.206 94 E HN 0.199 nan 8.360 nan 0.000 0.419 95 K N 1.732 122.148 120.400 0.027 0.000 2.249 95 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 95 K C 0.077 176.690 176.600 0.020 0.000 1.033 95 K CA -0.460 55.838 56.287 0.018 0.000 0.946 95 K CB 1.477 33.986 32.500 0.014 0.000 1.005 95 K HN 0.192 nan 8.250 nan 0.000 0.469 96 V N 1.833 121.755 119.914 0.013 0.000 3.566 96 V HA 0.049 4.169 4.120 -0.000 0.000 0.301 96 V C 0.985 177.084 176.094 0.008 0.000 1.105 96 V CA 0.224 62.530 62.300 0.010 0.000 1.142 96 V CB 1.096 32.922 31.823 0.005 0.000 1.107 96 V HN 0.971 nan 8.190 nan 0.000 0.481 97 G N 1.338 110.141 108.800 0.006 0.000 2.434 97 G HA2 0.764 4.723 3.960 -0.000 0.000 0.330 97 G HA3 0.764 4.723 3.960 -0.000 0.000 0.330 97 G C -0.701 174.197 174.900 -0.004 0.000 1.155 97 G CA -0.710 44.390 45.100 -0.000 0.000 0.917 97 G HN 0.857 nan 8.290 nan 0.000 0.493 107 I N 2.195 122.775 120.570 0.015 0.000 2.394 107 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 107 I C 2.381 178.512 176.117 0.023 0.000 1.136 107 I CA 1.314 62.628 61.300 0.022 0.000 1.425 107 I CB -0.277 37.735 38.000 0.019 0.000 1.079 107 I HN 0.441 nan 8.210 nan 0.000 0.425 108 A N 0.788 123.619 122.820 0.018 0.000 1.908 108 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 108 A C 2.314 179.909 177.584 0.018 0.000 1.181 108 A CA 1.755 53.803 52.037 0.017 0.000 0.627 108 A CB -0.384 18.624 19.000 0.013 0.000 0.818 108 A HN 0.319 nan 8.150 nan 0.000 0.445 109 K N -1.076 119.334 120.400 0.017 0.000 2.116 109 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 109 K C 2.322 178.934 176.600 0.019 0.000 1.052 109 K CA 1.201 57.497 56.287 0.016 0.000 0.952 109 K CB -0.081 32.426 32.500 0.013 0.000 0.729 109 K HN 0.620 nan 8.250 nan 0.000 0.446 110 Q N 0.391 120.205 119.800 0.023 0.000 2.230 110 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 110 Q C 1.056 177.076 176.000 0.032 0.000 0.963 110 Q CA 1.098 56.919 55.803 0.029 0.000 0.866 110 Q CB 0.437 29.196 28.738 0.034 0.000 0.931 110 Q HN -0.012 nan 8.270 nan 0.000 0.452 111 K N -0.249 120.170 120.400 0.032 0.000 2.355 111 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 111 K C 1.647 178.263 176.600 0.027 0.000 1.039 111 K CA -0.055 56.252 56.287 0.034 0.000 1.075 111 K CB 0.136 32.658 32.500 0.038 0.000 0.870 111 K HN 0.300 nan 8.250 nan 0.000 0.540 112 M N 2.194 121.808 119.600 0.023 0.000 2.080 112 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 112 M C -1.326 174.985 176.300 0.019 0.000 1.068 112 M CA 1.461 56.773 55.300 0.019 0.000 1.109 112 M CB -1.308 31.301 32.600 0.016 0.000 1.342 112 M HN -0.091 nan 8.290 nan 0.000 0.405 121 E N 0.382 120.586 120.200 0.008 0.000 4.442 121 E HA 0.568 4.917 4.350 -0.000 0.000 0.185 121 E C 0.243 176.847 176.600 0.007 0.000 1.080 121 E CA -0.157 56.247 56.400 0.007 0.000 0.993 121 E CB 0.384 30.087 29.700 0.006 0.000 1.905 121 E HN 0.041 nan 8.360 nan 0.000 0.416 122 A N 0.529 123.353 122.820 0.007 0.000 3.026 122 A HA 0.456 4.776 4.320 -0.000 0.000 0.272 122 A C 0.768 178.357 177.584 0.008 0.000 1.782 122 A CA 0.479 52.520 52.037 0.007 0.000 1.451 122 A CB -1.205 17.798 19.000 0.006 0.000 1.081 122 A HN 0.522 nan 8.150 nan 0.000 0.611 123 A N 1.036 123.862 122.820 0.009 0.000 2.251 123 A HA 0.401 4.721 4.320 -0.000 0.000 0.209 123 A C 1.888 179.478 177.584 0.010 0.000 1.187 123 A CA 0.827 52.870 52.037 0.010 0.000 0.823 123 A CB -0.201 18.805 19.000 0.012 0.000 0.846 123 A HN 1.318 nan 8.150 nan 0.000 0.486 124 A N 0.786 123.612 122.820 0.010 0.000 2.277 124 A HA -0.030 4.290 4.320 -0.000 0.000 0.208 124 A C 1.947 179.536 177.584 0.008 0.000 1.202 124 A CA 1.076 53.119 52.037 0.009 0.000 0.762 124 A CB -0.613 18.392 19.000 0.008 0.000 0.770 124 A HN 0.744 nan 8.150 nan 0.000 0.487 125 R N -1.574 118.931 120.500 0.008 0.000 2.093 125 R HA 0.195 4.535 4.340 -0.000 0.000 0.224 125 R C 1.651 177.955 176.300 0.008 0.000 1.101 125 R CA 1.354 57.459 56.100 0.007 0.000 0.979 125 R CB -0.258 30.046 30.300 0.007 0.000 0.877 125 R HN 0.381 nan 8.270 nan 0.000 0.441 126 M N 0.473 120.079 119.600 0.009 0.000 2.475 126 M HA 0.269 4.749 4.480 -0.000 0.000 0.261 126 M C 0.511 176.819 176.300 0.012 0.000 1.177 126 M CA 0.145 55.451 55.300 0.010 0.000 0.979 126 M CB 0.434 33.041 32.600 0.011 0.000 1.482 126 M HN 0.224 nan 8.290 nan 0.000 0.484 127 I N -0.746 119.831 120.570 0.011 0.000 2.947 127 I HA 0.043 4.212 4.170 -0.000 0.000 0.263 127 I C 2.335 178.457 176.117 0.009 0.000 1.130 127 I CA 0.670 61.977 61.300 0.012 0.000 1.448 127 I CB -0.048 37.960 38.000 0.014 0.000 1.222 127 I HN 0.283 nan 8.210 nan 0.000 0.453 128 A N 0.553 123.377 122.820 0.007 0.000 1.933 128 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 128 A C 2.335 179.922 177.584 0.005 0.000 1.175 128 A CA 1.850 53.890 52.037 0.005 0.000 0.628 128 A CB -1.404 17.598 19.000 0.004 0.000 0.814 128 A HN 0.453 nan 8.150 nan 0.000 0.444 129 G N -1.045 107.758 108.800 0.006 0.000 2.408 129 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 129 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 129 G C 1.789 176.694 174.900 0.007 0.000 1.150 129 G CA 1.178 46.282 45.100 0.006 0.000 0.776 129 G HN 0.470 nan 8.290 nan 0.000 0.542 130 S N 0.866 116.571 115.700 0.009 0.000 2.382 130 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 130 S C 2.756 177.361 174.600 0.009 0.000 1.027 130 S CA 1.088 59.294 58.200 0.011 0.000 0.991 130 S CB -0.268 62.941 63.200 0.014 0.000 0.823 130 S HN 0.564 nan 8.310 nan 0.000 0.469 131 A N 1.652 124.476 122.820 0.006 0.000 1.933 131 A HA -0.075 4.244 4.320 -0.000 0.000 0.218 131 A C 2.124 179.709 177.584 0.002 0.000 1.175 131 A CA 1.196 53.234 52.037 0.003 0.000 0.628 131 A CB -0.363 18.637 19.000 0.000 0.000 0.814 131 A HN 0.404 nan 8.150 nan 0.000 0.444 132 R N -0.166 120.335 120.500 0.003 0.000 2.153 132 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 132 R C 1.697 177.999 176.300 0.003 0.000 1.072 132 R CA 1.073 57.174 56.100 0.002 0.000 0.990 132 R CB -0.118 30.183 30.300 0.002 0.000 0.889 132 R HN 0.462 nan 8.270 nan 0.000 0.452 133 S N 0.527 116.229 115.700 0.005 0.000 2.603 133 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 133 S C 1.433 176.036 174.600 0.005 0.000 0.972 133 S CA 0.596 58.799 58.200 0.005 0.000 0.935 133 S CB 0.143 63.347 63.200 0.007 0.000 0.769 133 S HN 0.281 nan 8.310 nan 0.000 0.536 134 M N 0.832 120.435 119.600 0.005 0.000 2.491 134 M HA 0.247 4.727 4.480 -0.000 0.000 0.259 134 M C 0.672 176.974 176.300 0.004 0.000 1.163 134 M CA 0.081 55.384 55.300 0.006 0.000 1.109 134 M CB 0.735 33.338 32.600 0.006 0.000 1.353 134 M HN 0.275 nan 8.290 nan 0.000 0.500 135 G N 1.163 109.964 108.800 0.002 0.000 2.468 135 G HA2 0.530 4.490 3.960 -0.000 0.000 0.320 135 G HA3 0.530 4.490 3.960 -0.000 0.000 0.320 135 G C -1.240 173.660 174.900 0.001 0.000 1.137 135 G CA -0.324 44.777 45.100 0.001 0.000 0.984 135 G HN 0.038 nan 8.290 nan 0.000 0.462 136 V N 3.229 123.143 119.914 0.000 0.000 2.427 136 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 136 V C -0.079 176.014 176.094 -0.002 0.000 1.034 136 V CA -0.932 61.367 62.300 -0.002 0.000 0.893 136 V CB 1.676 33.496 31.823 -0.005 0.000 0.982 136 V HN 0.670 nan 8.190 nan 0.000 0.452 137 E N 3.444 123.643 120.200 -0.002 0.000 2.316 137 E HA 0.289 4.639 4.350 -0.000 0.000 0.275 137 E C -0.683 175.915 176.600 -0.002 0.000 1.029 137 E CA -0.217 56.182 56.400 -0.001 0.000 0.871 137 E CB 1.798 31.498 29.700 -0.001 0.000 1.022 137 E HN 0.413 nan 8.360 nan 0.000 0.418 138 V N 3.199 123.112 119.914 -0.002 0.000 2.481 138 V HA 0.074 4.194 4.120 -0.000 0.000 0.286 138 V C 1.429 177.522 176.094 -0.002 0.000 1.042 138 V CA -0.534 61.765 62.300 -0.002 0.000 0.928 138 V CB 1.343 33.166 31.823 -0.001 0.000 0.986 138 V HN 0.512 nan 8.190 nan 0.000 0.462 139 V N 3.462 123.375 119.914 -0.002 0.000 2.239 139 V HA 0.097 4.217 4.120 -0.000 0.000 0.236 139 V C 1.601 177.694 176.094 -0.001 0.000 1.040 139 V CA 1.920 64.220 62.300 -0.001 0.000 0.996 139 V CB -0.808 31.014 31.823 -0.002 0.000 0.640 139 V HN 1.005 nan 8.190 nan 0.000 0.456 140 G N 0.000 108.800 108.800 -0.001 0.000 5.446 140 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 140 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925