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 2vzk_1_A DATA FIRST_RESID 8 DATA SEQUENCE TPRGFVVHTA PVGLADDGRD DFTVLASTAP ATVSAVFTRS RFAGPSVVLC DATA SEQUENCE REAVADGQAR GVVVLARNAN VATGLEGEEN AREVREAVAR ALGLPEGEML DATA SEQUENCE IASTGVIGRQ YPMESIREHL KTLEWPAGEG GFDRAARAIM TTDTRPKEVR DATA SEQUENCE VSVGGATLVG IAKGVGMLEP DMA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.733 174.700 0.056 0.000 1.109 8 T CA 0.000 62.118 62.100 0.030 0.000 1.349 8 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 9 P HA 0.366 nan 4.420 nan 0.000 0.271 9 P C -0.555 176.919 177.300 0.290 0.000 1.216 9 P CA -0.099 63.092 63.100 0.152 0.000 0.776 9 P CB 0.558 32.335 31.700 0.128 0.000 0.881 10 R N 1.225 121.851 120.500 0.210 0.000 2.537 10 R HA 0.369 4.709 4.340 -0.000 0.000 0.280 10 R C 1.300 177.672 176.300 0.120 0.000 1.058 10 R CA 0.460 56.647 56.100 0.144 0.000 1.057 10 R CB -0.338 30.008 30.300 0.076 0.000 0.973 10 R HN 0.864 nan 8.270 nan 0.000 0.438 11 G N 1.869 110.698 108.800 0.048 0.000 2.175 11 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 11 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 11 G C -0.259 174.527 174.900 -0.190 0.000 0.982 11 G CA -0.463 44.567 45.100 -0.116 0.000 0.641 11 G HN 0.473 nan 8.290 nan 0.000 0.527 12 F N 0.914 120.970 119.950 0.177 0.000 2.420 12 F HA 0.642 5.169 4.527 -0.000 0.000 0.342 12 F C 0.711 176.623 175.800 0.186 0.000 1.113 12 F CA -0.503 57.631 58.000 0.224 0.000 1.059 12 F CB 1.981 41.200 39.000 0.366 0.000 1.128 12 F HN 0.327 nan 8.300 nan 0.000 0.475 13 V N 1.177 121.274 119.914 0.305 0.000 2.960 13 V HA 0.900 5.019 4.120 -0.000 0.000 0.315 13 V C -1.081 175.041 176.094 0.047 0.000 1.087 13 V CA -0.975 61.440 62.300 0.192 0.000 0.982 13 V CB 1.820 33.803 31.823 0.267 0.000 1.039 13 V HN 0.425 nan 8.190 nan 0.000 0.437 14 V N 2.519 122.426 119.914 -0.010 0.000 2.531 14 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 14 V C -0.835 175.279 176.094 0.034 0.000 1.034 14 V CA -0.397 61.854 62.300 -0.082 0.000 0.865 14 V CB 1.419 33.112 31.823 -0.217 0.000 0.995 14 V HN 1.222 nan 8.190 nan 0.000 0.424 15 H N 2.867 121.906 119.070 -0.052 0.000 2.466 15 H HA 0.780 5.336 4.556 -0.000 0.000 0.338 15 H C -0.218 175.129 175.328 0.030 0.000 1.091 15 H CA 0.048 56.105 56.048 0.014 0.000 1.207 15 H CB 1.702 31.488 29.762 0.039 0.000 1.466 15 H HN 0.799 nan 8.280 nan 0.000 0.493 16 T N 2.367 116.678 114.554 -0.405 0.000 2.900 16 T HA 0.856 5.206 4.350 -0.000 0.000 0.295 16 T C -0.815 173.646 174.700 -0.398 0.000 1.044 16 T CA -0.453 61.465 62.100 -0.302 0.000 0.995 16 T CB 1.723 70.505 68.868 -0.143 0.000 1.072 16 T HN 0.916 nan 8.240 nan 0.000 0.473 17 A N 2.574 125.257 122.820 -0.227 0.000 2.605 17 A HA 0.843 5.163 4.320 -0.000 0.000 0.294 17 A C -3.251 174.211 177.584 -0.205 0.000 1.062 17 A CA -1.601 50.284 52.037 -0.253 0.000 0.682 17 A CB 1.300 20.063 19.000 -0.395 0.000 1.278 17 A HN 0.679 nan 8.150 nan 0.000 0.410 18 P HA 0.361 nan 4.420 nan 0.000 0.282 18 P C -0.113 177.045 177.300 -0.238 0.000 1.262 18 P CA 0.077 63.083 63.100 -0.156 0.000 0.773 18 P CB 1.358 32.994 31.700 -0.107 0.000 0.879 19 V N 2.066 121.867 119.914 -0.188 0.000 3.252 19 V HA 0.299 4.419 4.120 -0.000 0.000 0.320 19 V C 1.474 177.505 176.094 -0.105 0.000 1.459 19 V CA 0.422 62.599 62.300 -0.204 0.000 1.095 19 V CB -0.154 31.501 31.823 -0.280 0.000 0.997 19 V HN 0.864 nan 8.190 nan 0.000 0.469 20 G N 1.095 109.854 108.800 -0.069 0.000 2.182 20 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 20 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 20 G C 0.599 175.490 174.900 -0.015 0.000 1.042 20 G CA 0.637 45.715 45.100 -0.037 0.000 0.775 20 G HN 0.466 nan 8.290 nan 0.000 0.501 21 L N -0.711 120.507 121.223 -0.009 0.000 2.141 21 L HA 0.374 4.713 4.340 -0.000 0.000 0.209 21 L C 1.876 178.765 176.870 0.031 0.000 1.094 21 L CA 1.709 56.563 54.840 0.024 0.000 0.763 21 L CB -0.197 41.882 42.059 0.033 0.000 0.908 21 L HN 0.662 nan 8.230 nan 0.000 0.437 22 A N -1.241 121.588 122.820 0.015 0.000 2.430 22 A HA 0.407 4.726 4.320 -0.000 0.000 0.300 22 A C -0.961 176.623 177.584 0.001 0.000 1.124 22 A CA -0.495 51.549 52.037 0.011 0.000 0.766 22 A CB 1.068 20.074 19.000 0.011 0.000 1.328 22 A HN 0.028 nan 8.150 nan 0.000 0.424 23 D N 0.557 120.957 120.400 0.001 0.000 2.943 23 D HA 0.293 4.932 4.640 -0.000 0.000 0.249 23 D C -0.258 176.039 176.300 -0.006 0.000 1.231 23 D CA 0.141 54.139 54.000 -0.004 0.000 0.979 23 D CB 0.120 40.919 40.800 -0.001 0.000 1.053 23 D HN 0.438 nan 8.370 nan 0.000 0.504 24 D N -0.409 119.986 120.400 -0.009 0.000 2.562 24 D HA 0.152 4.792 4.640 -0.000 0.000 0.246 24 D C 1.494 177.785 176.300 -0.015 0.000 1.347 24 D CA 0.024 54.018 54.000 -0.010 0.000 0.800 24 D CB -0.332 40.464 40.800 -0.007 0.000 1.111 24 D HN 0.197 nan 8.370 nan 0.000 0.508 25 G N 0.991 109.778 108.800 -0.021 0.000 2.180 25 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 25 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 25 G C 0.366 175.247 174.900 -0.032 0.000 0.989 25 G CA 0.348 45.431 45.100 -0.028 0.000 0.692 25 G HN 0.521 nan 8.290 nan 0.000 0.526 26 R N 0.648 121.132 120.500 -0.028 0.000 2.459 26 R HA 0.283 4.623 4.340 -0.000 0.000 0.281 26 R C -0.605 175.673 176.300 -0.037 0.000 1.050 26 R CA -0.605 55.479 56.100 -0.028 0.000 1.055 26 R CB 0.281 30.570 30.300 -0.018 0.000 1.045 26 R HN 0.092 nan 8.270 nan 0.000 0.495 27 D N 2.442 122.817 120.400 -0.041 0.000 2.451 27 D HA -0.040 4.599 4.640 -0.000 0.000 0.254 27 D C 0.394 176.678 176.300 -0.027 0.000 1.204 27 D CA 0.694 54.664 54.000 -0.049 0.000 0.896 27 D CB 0.682 41.449 40.800 -0.054 0.000 1.136 27 D HN 0.443 nan 8.370 nan 0.000 0.499 28 D N 1.412 121.806 120.400 -0.011 0.000 2.525 28 D HA 0.034 4.674 4.640 -0.000 0.000 0.231 28 D C -0.257 176.080 176.300 0.061 0.000 1.216 28 D CA -0.457 53.550 54.000 0.013 0.000 0.813 28 D CB -0.549 40.255 40.800 0.008 0.000 1.108 28 D HN 0.264 nan 8.370 nan 0.000 0.524 29 F N 1.382 121.265 119.950 -0.111 0.000 2.499 29 F HA 0.585 5.112 4.527 -0.001 0.000 0.333 29 F C -1.305 174.473 175.800 -0.037 0.000 1.138 29 F CA -0.209 57.741 58.000 -0.083 0.000 0.945 29 F CB 2.024 40.950 39.000 -0.124 0.000 1.181 29 F HN -0.294 nan 8.300 nan 0.000 0.435 30 T N 5.712 120.039 114.554 -0.377 0.000 2.861 30 T HA 0.594 4.943 4.350 -0.000 0.000 0.287 30 T C -1.169 173.344 174.700 -0.312 0.000 1.003 30 T CA -0.635 61.337 62.100 -0.212 0.000 0.977 30 T CB 1.884 70.663 68.868 -0.148 0.000 0.996 30 T HN 0.317 nan 8.240 nan 0.000 0.448 31 V N 4.077 123.946 119.914 -0.074 0.000 2.407 31 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 31 V C -0.611 175.432 176.094 -0.085 0.000 1.018 31 V CA -0.870 61.361 62.300 -0.115 0.000 0.842 31 V CB 1.388 33.142 31.823 -0.114 0.000 0.996 31 V HN 0.680 nan 8.190 nan 0.000 0.426 32 L N 4.858 126.024 121.223 -0.096 0.000 2.307 32 L HA 0.959 5.299 4.340 -0.000 0.000 0.282 32 L C 0.066 176.949 176.870 0.021 0.000 1.051 32 L CA 0.045 54.850 54.840 -0.058 0.000 0.804 32 L CB 1.247 43.272 42.059 -0.057 0.000 1.197 32 L HN 0.842 nan 8.230 nan 0.000 0.431 33 A N 2.859 125.746 122.820 0.111 0.000 2.574 33 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 33 A C -1.257 176.463 177.584 0.228 0.000 1.062 33 A CA -0.477 51.637 52.037 0.129 0.000 0.686 33 A CB 1.566 20.492 19.000 -0.124 0.000 1.285 33 A HN 0.642 nan 8.150 nan 0.000 0.403 34 S N -0.035 115.725 115.700 0.100 0.000 2.462 34 S HA 0.466 4.936 4.470 -0.000 0.000 0.294 34 S C 1.332 175.950 174.600 0.031 0.000 1.144 34 S CA 0.303 58.356 58.200 -0.244 0.000 1.088 34 S CB 0.691 63.602 63.200 -0.481 0.000 1.009 34 S HN 1.407 nan 8.310 nan 0.000 0.484 35 T N 2.041 116.542 114.554 -0.088 0.000 3.113 35 T HA 0.329 4.679 4.350 -0.000 0.000 0.263 35 T C 0.552 175.146 174.700 -0.177 0.000 1.143 35 T CA 0.415 62.386 62.100 -0.215 0.000 1.090 35 T CB -0.162 68.538 68.868 -0.281 0.000 0.922 35 T HN 0.689 nan 8.240 nan 0.000 0.521 36 A N 1.689 124.417 122.820 -0.154 0.000 2.380 36 A HA 0.761 5.081 4.320 -0.000 0.000 0.315 36 A C -2.905 174.639 177.584 -0.066 0.000 1.101 36 A CA -2.471 49.499 52.037 -0.110 0.000 0.771 36 A CB 1.022 19.951 19.000 -0.118 0.000 1.287 36 A HN 0.096 nan 8.150 nan 0.000 0.436 37 P HA 0.320 nan 4.420 nan 0.000 0.265 37 P C -0.564 176.740 177.300 0.007 0.000 1.187 37 P CA 0.486 63.587 63.100 0.001 0.000 0.766 37 P CB 0.705 32.407 31.700 0.004 0.000 0.820 38 A N 1.778 124.621 122.820 0.037 0.000 2.455 38 A HA 0.628 4.948 4.320 -0.000 0.000 0.300 38 A C -0.182 177.448 177.584 0.076 0.000 1.040 38 A CA -0.492 51.587 52.037 0.070 0.000 0.697 38 A CB 0.857 19.926 19.000 0.114 0.000 1.265 38 A HN 0.517 nan 8.150 nan 0.000 0.407 39 T N -0.580 114.019 114.554 0.075 0.000 2.897 39 T HA 0.537 4.886 4.350 -0.000 0.000 0.294 39 T C -0.131 174.617 174.700 0.079 0.000 1.004 39 T CA -0.520 61.619 62.100 0.066 0.000 1.106 39 T CB 1.278 70.178 68.868 0.052 0.000 0.949 39 T HN 1.294 nan 8.240 nan 0.000 0.520 40 V N 1.978 121.934 119.914 0.070 0.000 2.680 40 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 40 V C -0.715 175.408 176.094 0.049 0.000 1.052 40 V CA -0.515 61.828 62.300 0.072 0.000 0.908 40 V CB 2.362 34.238 31.823 0.089 0.000 1.001 40 V HN 1.181 nan 8.190 nan 0.000 0.431 41 S N 4.423 120.139 115.700 0.027 0.000 2.521 41 S HA 0.959 5.428 4.470 -0.000 0.000 0.295 41 S C -0.553 174.013 174.600 -0.056 0.000 1.098 41 S CA -0.215 57.980 58.200 -0.007 0.000 0.999 41 S CB 1.740 64.930 63.200 -0.018 0.000 1.034 41 S HN 1.363 nan 8.310 nan 0.000 0.483 42 A N 1.668 124.411 122.820 -0.128 0.000 2.594 42 A HA 0.882 5.202 4.320 -0.000 0.000 0.295 42 A C -0.897 176.316 177.584 -0.617 0.000 1.071 42 A CA -0.877 50.937 52.037 -0.372 0.000 0.685 42 A CB 1.212 20.028 19.000 -0.307 0.000 1.285 42 A HN 1.339 nan 8.150 nan 0.000 0.405 43 V N -1.427 117.961 119.914 -0.876 0.000 3.007 43 V HA 1.002 5.122 4.120 -0.000 0.000 0.311 43 V C -1.003 174.522 176.094 -0.948 0.000 1.120 43 V CA -1.034 60.828 62.300 -0.731 0.000 0.980 43 V CB 1.382 33.033 31.823 -0.288 0.000 1.033 43 V HN 0.891 nan 8.190 nan 0.000 0.429 44 F N -0.635 119.321 119.950 0.011 0.000 2.643 44 F HA 0.684 5.211 4.527 -0.000 0.000 0.314 44 F C 0.614 176.421 175.800 0.013 0.000 1.096 44 F CA -0.781 57.225 58.000 0.012 0.000 0.953 44 F CB 1.891 40.898 39.000 0.012 0.000 1.345 44 F HN 0.752 nan 8.300 nan 0.000 0.468 45 T N 0.474 115.162 114.554 0.224 0.000 2.934 45 T HA 0.072 4.422 4.350 -0.000 0.000 0.321 45 T C 0.669 175.444 174.700 0.124 0.000 1.080 45 T CA 0.326 62.507 62.100 0.134 0.000 1.132 45 T CB 0.285 69.220 68.868 0.110 0.000 1.039 45 T HN 0.672 nan 8.240 nan 0.000 0.543 46 R N 2.354 122.905 120.500 0.086 0.000 2.613 46 R HA 0.235 4.574 4.340 -0.000 0.000 0.361 46 R C 0.553 176.887 176.300 0.057 0.000 1.072 46 R CA -0.334 55.806 56.100 0.067 0.000 1.089 46 R CB 0.485 30.819 30.300 0.057 0.000 1.343 46 R HN 0.523 nan 8.270 nan 0.000 0.571 47 S N 1.013 116.754 115.700 0.068 0.000 2.552 47 S HA -0.002 4.468 4.470 -0.000 0.000 0.289 47 S C 1.395 176.040 174.600 0.075 0.000 1.304 47 S CA -0.308 57.942 58.200 0.083 0.000 1.063 47 S CB 0.565 63.827 63.200 0.104 0.000 0.848 47 S HN 0.272 nan 8.310 nan 0.000 0.499 48 R N 3.104 123.659 120.500 0.090 0.000 2.241 48 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 48 R C 0.454 176.732 176.300 -0.038 0.000 1.101 48 R CA 1.145 57.266 56.100 0.034 0.000 0.995 48 R CB -0.423 29.919 30.300 0.070 0.000 0.870 48 R HN 0.706 nan 8.270 nan 0.000 0.463 49 F N 0.556 120.503 119.950 -0.005 0.000 2.750 49 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 49 F C 0.699 176.491 175.800 -0.013 0.000 1.138 49 F CA -0.692 57.302 58.000 -0.010 0.000 1.346 49 F CB 0.099 39.094 39.000 -0.009 0.000 0.965 49 F HN -0.152 nan 8.300 nan 0.000 0.514 50 A N 0.894 123.758 122.820 0.074 0.000 2.580 50 A HA 0.334 4.653 4.320 -0.000 0.000 0.244 50 A C 1.153 178.743 177.584 0.011 0.000 1.045 50 A CA 0.592 52.652 52.037 0.038 0.000 0.761 50 A CB -0.502 18.499 19.000 0.002 0.000 0.962 50 A HN 0.439 nan 8.150 nan 0.000 0.512 51 G N 2.898 111.709 108.800 0.018 0.000 2.544 51 G HA2 0.402 4.362 3.960 -0.000 0.000 0.242 51 G HA3 0.402 4.362 3.960 -0.000 0.000 0.242 51 G C -0.816 174.059 174.900 -0.042 0.000 1.247 51 G CA -0.564 44.532 45.100 -0.006 0.000 0.840 51 G HN 0.563 nan 8.290 nan 0.000 0.578 52 P HA -0.129 nan 4.420 nan 0.000 0.218 52 P C 1.884 179.146 177.300 -0.063 0.000 1.146 52 P CA 1.259 64.323 63.100 -0.060 0.000 0.813 52 P CB 0.158 31.824 31.700 -0.057 0.000 0.778 53 S N -0.208 115.463 115.700 -0.048 0.000 2.383 53 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 53 S C 2.079 176.614 174.600 -0.108 0.000 1.030 53 S CA 1.319 59.494 58.200 -0.041 0.000 1.002 53 S CB -1.091 62.110 63.200 0.002 0.000 0.829 53 S HN 0.026 nan 8.310 nan 0.000 0.467 54 V N 1.183 121.014 119.914 -0.138 0.000 2.358 54 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 54 V C 2.286 178.150 176.094 -0.383 0.000 1.047 54 V CA 1.264 63.393 62.300 -0.286 0.000 1.035 54 V CB -0.706 31.016 31.823 -0.168 0.000 0.658 54 V HN 0.340 nan 8.190 nan 0.000 0.452 55 V N -0.037 119.745 119.914 -0.220 0.000 2.343 55 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 55 V C 2.288 178.273 176.094 -0.182 0.000 1.051 55 V CA 1.987 64.177 62.300 -0.182 0.000 1.036 55 V CB -0.537 31.220 31.823 -0.111 0.000 0.654 55 V HN 0.444 nan 8.190 nan 0.000 0.451 56 L N -1.071 120.062 121.223 -0.151 0.000 2.093 56 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 56 L C 2.649 179.441 176.870 -0.130 0.000 1.085 56 L CA 1.195 55.970 54.840 -0.107 0.000 0.755 56 L CB -0.760 41.260 42.059 -0.066 0.000 0.904 56 L HN 0.385 nan 8.230 nan 0.000 0.435 57 C N -0.049 119.117 119.300 -0.223 0.000 2.413 57 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 57 C C 2.949 177.788 174.990 -0.252 0.000 1.236 57 C CA 0.724 59.593 59.018 -0.248 0.000 1.735 57 C CB -0.960 26.518 27.740 -0.438 0.000 2.031 57 C HN 0.449 nan 8.230 nan 0.000 0.474 58 R N 0.737 120.967 120.500 -0.449 0.000 2.080 58 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 58 R C 2.159 178.436 176.300 -0.038 0.000 1.137 58 R CA 1.754 57.741 56.100 -0.189 0.000 0.943 58 R CB -0.418 29.771 30.300 -0.186 0.000 0.846 58 R HN 0.658 nan 8.270 nan 0.000 0.431 59 E N 0.256 120.417 120.200 -0.064 0.000 2.070 59 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 59 E C 2.064 178.665 176.600 0.002 0.000 1.004 59 E CA 1.389 57.774 56.400 -0.025 0.000 0.805 59 E CB -0.192 29.487 29.700 -0.035 0.000 0.744 59 E HN 0.405 nan 8.360 nan 0.000 0.451 60 A N 1.012 123.832 122.820 -0.000 0.000 1.933 60 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 60 A C 2.419 180.039 177.584 0.059 0.000 1.175 60 A CA 1.703 53.757 52.037 0.028 0.000 0.628 60 A CB -0.606 18.411 19.000 0.027 0.000 0.814 60 A HN 0.264 nan 8.150 nan 0.000 0.444 61 V N -3.644 116.324 119.914 0.091 0.000 3.649 61 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 61 V C 2.085 178.232 176.094 0.089 0.000 1.281 61 V CA 0.870 63.239 62.300 0.115 0.000 1.143 61 V CB -0.868 31.071 31.823 0.193 0.000 0.892 61 V HN 0.473 nan 8.190 nan 0.000 0.441 62 A N 2.335 125.196 122.820 0.068 0.000 1.986 62 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 62 A C 1.859 179.470 177.584 0.044 0.000 1.171 62 A CA 2.127 54.196 52.037 0.053 0.000 0.640 62 A CB -0.703 18.319 19.000 0.036 0.000 0.811 62 A HN 0.822 nan 8.150 nan 0.000 0.451 63 D N -2.259 118.166 120.400 0.042 0.000 2.328 63 D HA 0.276 4.916 4.640 -0.000 0.000 0.221 63 D C 1.107 177.430 176.300 0.039 0.000 1.072 63 D CA 0.758 54.779 54.000 0.036 0.000 0.850 63 D CB -0.719 40.099 40.800 0.031 0.000 0.922 63 D HN 0.796 nan 8.370 nan 0.000 0.516 64 G N -0.026 108.803 108.800 0.048 0.000 2.155 64 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.257 64 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.257 64 G C 0.023 174.954 174.900 0.052 0.000 0.983 64 G CA 0.302 45.431 45.100 0.048 0.000 0.676 64 G HN 0.545 nan 8.290 nan 0.000 0.528 65 Q N -0.210 119.623 119.800 0.054 0.000 2.310 65 Q HA 0.803 5.142 4.340 -0.000 0.000 0.270 65 Q C -0.202 175.836 176.000 0.063 0.000 1.025 65 Q CA 0.545 56.380 55.803 0.054 0.000 0.772 65 Q CB 1.808 30.572 28.738 0.043 0.000 1.253 65 Q HN 1.421 nan 8.270 nan 0.000 0.450 66 A N 3.078 125.943 122.820 0.074 0.000 2.608 66 A HA 0.662 4.982 4.320 -0.000 0.000 0.292 66 A C -0.771 176.872 177.584 0.097 0.000 1.066 66 A CA -0.596 51.490 52.037 0.082 0.000 0.676 66 A CB 1.375 20.429 19.000 0.091 0.000 1.277 66 A HN 0.740 nan 8.150 nan 0.000 0.413 67 R N -0.071 120.487 120.500 0.097 0.000 2.487 67 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 67 R C 0.705 177.086 176.300 0.135 0.000 0.928 67 R CA 0.663 56.830 56.100 0.112 0.000 1.077 67 R CB 1.435 31.799 30.300 0.106 0.000 1.265 67 R HN 1.225 nan 8.270 nan 0.000 0.537 68 G N -0.309 108.556 108.800 0.108 0.000 2.340 68 G HA2 0.364 4.324 3.960 -0.000 0.000 0.299 68 G HA3 0.364 4.324 3.960 -0.000 0.000 0.299 68 G C -2.022 172.907 174.900 0.048 0.000 1.291 68 G CA -0.301 44.851 45.100 0.088 0.000 0.841 68 G HN -0.040 nan 8.290 nan 0.000 0.500 69 V N -0.612 119.306 119.914 0.007 0.000 2.852 69 V HA 0.663 4.783 4.120 -0.000 0.000 0.300 69 V C -1.083 174.957 176.094 -0.090 0.000 1.205 69 V CA -0.592 61.698 62.300 -0.016 0.000 0.940 69 V CB 1.431 33.265 31.823 0.018 0.000 1.047 69 V HN 1.486 nan 8.190 nan 0.000 0.429 70 V N 7.557 127.393 119.914 -0.131 0.000 2.509 70 V HA 0.773 4.893 4.120 -0.000 0.000 0.284 70 V C -0.602 175.358 176.094 -0.224 0.000 1.047 70 V CA 0.257 62.401 62.300 -0.261 0.000 0.952 70 V CB 1.746 33.378 31.823 -0.318 0.000 0.988 70 V HN 0.835 nan 8.190 nan 0.000 0.469 71 V N 7.426 127.156 119.914 -0.307 0.000 2.577 71 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 71 V C -0.730 175.243 176.094 -0.202 0.000 1.042 71 V CA -0.614 61.579 62.300 -0.178 0.000 0.872 71 V CB 1.585 33.339 31.823 -0.115 0.000 0.998 71 V HN 0.733 nan 8.190 nan 0.000 0.423 72 L N 4.177 125.353 121.223 -0.078 0.000 2.341 72 L HA 0.904 5.243 4.340 -0.000 0.000 0.278 72 L C 0.247 177.141 176.870 0.039 0.000 1.005 72 L CA -0.197 54.630 54.840 -0.023 0.000 0.818 72 L CB 1.847 43.890 42.059 -0.026 0.000 1.259 72 L HN 0.781 nan 8.230 nan 0.000 0.418 73 A N 2.334 125.173 122.820 0.033 0.000 2.350 73 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 73 A C 0.294 177.908 177.584 0.049 0.000 1.118 73 A CA -0.560 51.500 52.037 0.038 0.000 0.783 73 A CB 0.873 19.882 19.000 0.016 0.000 1.236 73 A HN 0.750 nan 8.150 nan 0.000 0.457 74 R N -0.497 120.035 120.500 0.052 0.000 3.936 74 R HA -0.138 4.202 4.340 -0.000 0.000 0.366 74 R C -0.396 175.954 176.300 0.083 0.000 1.158 74 R CA 1.364 57.496 56.100 0.054 0.000 0.969 74 R CB -2.069 28.253 30.300 0.037 0.000 1.504 74 R HN 0.780 nan 8.270 nan 0.000 0.538 75 N N -1.135 117.641 118.700 0.127 0.000 2.493 75 N HA 0.507 5.246 4.740 -0.000 0.000 0.279 75 N C 0.150 175.764 175.510 0.173 0.000 1.082 75 N CA 0.279 53.427 53.050 0.162 0.000 0.963 75 N CB 1.643 40.287 38.487 0.262 0.000 1.627 75 N HN 0.034 nan 8.380 nan 0.000 0.499 76 A N 2.980 125.846 122.820 0.077 0.000 2.016 76 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 76 A C 0.815 178.387 177.584 -0.021 0.000 1.162 76 A CA 0.961 53.025 52.037 0.044 0.000 0.662 76 A CB -0.510 18.505 19.000 0.024 0.000 0.812 76 A HN 0.852 nan 8.150 nan 0.000 0.450 77 N N -1.197 117.418 118.700 -0.141 0.000 2.708 77 N HA -0.138 4.602 4.740 -0.000 0.000 0.255 77 N C -1.062 174.357 175.510 -0.153 0.000 1.046 77 N CA 0.930 53.786 53.050 -0.322 0.000 0.715 77 N CB -1.494 36.609 38.487 -0.640 0.000 0.895 77 N HN 0.225 nan 8.380 nan 0.000 0.545 78 V N 0.466 120.336 119.914 -0.074 0.000 2.789 78 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 78 V C 0.946 177.060 176.094 0.033 0.000 1.073 78 V CA -0.349 61.952 62.300 0.001 0.000 0.921 78 V CB 1.463 33.306 31.823 0.035 0.000 1.009 78 V HN 0.806 nan 8.190 nan 0.000 0.426 79 A N 2.975 125.854 122.820 0.099 0.000 2.872 79 A HA -0.179 4.141 4.320 -0.000 0.000 0.273 79 A C 1.046 178.663 177.584 0.054 0.000 1.442 79 A CA 1.399 53.524 52.037 0.146 0.000 0.801 79 A CB -2.113 16.992 19.000 0.175 0.000 1.031 79 A HN 1.558 nan 8.150 nan 0.000 0.582 80 T N -3.052 111.504 114.554 0.002 0.000 3.054 80 T HA 0.527 4.876 4.350 -0.000 0.000 0.255 80 T C 2.063 176.748 174.700 -0.024 0.000 1.035 80 T CA 1.174 63.257 62.100 -0.028 0.000 0.941 80 T CB 0.230 69.047 68.868 -0.085 0.000 1.026 80 T HN 2.552 nan 8.240 nan 0.000 0.533 81 G N 1.875 110.666 108.800 -0.015 0.000 2.562 81 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.250 81 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.250 81 G C 0.308 175.191 174.900 -0.028 0.000 1.269 81 G CA -0.092 44.997 45.100 -0.018 0.000 0.919 81 G HN 0.482 nan 8.290 nan 0.000 0.574 82 L N 0.594 121.803 121.223 -0.022 0.000 2.056 82 L HA 0.163 4.503 4.340 -0.000 0.000 0.207 82 L C 2.614 179.473 176.870 -0.018 0.000 1.078 82 L CA 2.955 57.782 54.840 -0.021 0.000 0.749 82 L CB -0.915 41.135 42.059 -0.016 0.000 0.901 82 L HN 0.853 nan 8.230 nan 0.000 0.433 83 E N -0.661 119.531 120.200 -0.014 0.000 2.068 83 E HA -0.287 4.062 4.350 -0.000 0.000 0.207 83 E C 2.020 178.606 176.600 -0.023 0.000 1.032 83 E CA 1.665 58.059 56.400 -0.011 0.000 0.839 83 E CB -0.611 29.084 29.700 -0.008 0.000 0.758 83 E HN 0.633 nan 8.360 nan 0.000 0.457 84 G N 0.043 108.813 108.800 -0.050 0.000 2.432 84 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 84 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 84 G C 1.256 176.114 174.900 -0.071 0.000 1.135 84 G CA 0.897 45.939 45.100 -0.098 0.000 0.767 84 G HN 0.339 nan 8.290 nan 0.000 0.550 85 E N 0.430 120.602 120.200 -0.046 0.000 2.051 85 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 85 E C 2.425 179.019 176.600 -0.011 0.000 0.991 85 E CA 1.127 57.508 56.400 -0.032 0.000 0.799 85 E CB -0.111 29.570 29.700 -0.031 0.000 0.748 85 E HN 0.559 nan 8.360 nan 0.000 0.449 86 E N 0.746 120.943 120.200 -0.004 0.000 2.049 86 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 86 E C 1.949 178.570 176.600 0.035 0.000 1.007 86 E CA 1.252 57.659 56.400 0.012 0.000 0.809 86 E CB -0.095 29.613 29.700 0.012 0.000 0.749 86 E HN 0.170 nan 8.360 nan 0.000 0.450 87 N N 0.586 119.314 118.700 0.046 0.000 2.166 87 N HA -0.141 4.598 4.740 -0.000 0.000 0.186 87 N C 1.620 177.226 175.510 0.160 0.000 1.019 87 N CA 1.292 54.412 53.050 0.118 0.000 0.856 87 N CB -0.443 38.136 38.487 0.152 0.000 0.993 87 N HN 0.176 nan 8.380 nan 0.000 0.426 88 A N 1.321 124.197 122.820 0.093 0.000 1.902 88 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 88 A C 2.286 179.916 177.584 0.077 0.000 1.181 88 A CA 1.153 53.250 52.037 0.101 0.000 0.623 88 A CB -0.337 18.677 19.000 0.024 0.000 0.818 88 A HN 0.189 nan 8.150 nan 0.000 0.443 89 R N -0.851 119.677 120.500 0.046 0.000 2.066 89 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 89 R C 2.368 178.694 176.300 0.042 0.000 1.131 89 R CA 1.452 57.571 56.100 0.032 0.000 0.955 89 R CB -0.349 29.961 30.300 0.017 0.000 0.851 89 R HN 0.811 nan 8.270 nan 0.000 0.432 90 E N 0.588 120.820 120.200 0.053 0.000 2.058 90 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 90 E C 1.860 178.497 176.600 0.062 0.000 0.997 90 E CA 1.652 58.083 56.400 0.051 0.000 0.801 90 E CB 0.084 29.818 29.700 0.056 0.000 0.746 90 E HN 0.072 nan 8.360 nan 0.000 0.450 91 V N 1.466 121.438 119.914 0.095 0.000 2.307 91 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 91 V C 2.707 178.849 176.094 0.080 0.000 1.045 91 V CA 1.887 64.252 62.300 0.108 0.000 1.024 91 V CB -0.740 31.173 31.823 0.151 0.000 0.651 91 V HN 0.303 nan 8.190 nan 0.000 0.449 92 R N 0.627 121.164 120.500 0.062 0.000 2.083 92 R HA -0.232 4.108 4.340 -0.000 0.000 0.237 92 R C 2.364 178.675 176.300 0.017 0.000 1.137 92 R CA 2.440 58.558 56.100 0.030 0.000 0.951 92 R CB -0.380 29.933 30.300 0.022 0.000 0.851 92 R HN 0.775 nan 8.270 nan 0.000 0.434 93 E N -0.121 120.092 120.200 0.021 0.000 2.047 93 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 93 E C 1.821 178.425 176.600 0.006 0.000 0.987 93 E CA 1.545 57.952 56.400 0.012 0.000 0.799 93 E CB -0.340 29.367 29.700 0.013 0.000 0.752 93 E HN 0.309 nan 8.360 nan 0.000 0.449 94 A N 0.718 123.546 122.820 0.013 0.000 1.978 94 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 94 A C 2.460 180.035 177.584 -0.015 0.000 1.170 94 A CA 1.586 53.623 52.037 -0.000 0.000 0.636 94 A CB -0.723 18.280 19.000 0.005 0.000 0.810 94 A HN 0.243 nan 8.150 nan 0.000 0.448 95 V N -0.277 119.636 119.914 -0.000 0.000 2.307 95 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 95 V C 3.059 179.105 176.094 -0.079 0.000 1.045 95 V CA 1.804 64.083 62.300 -0.036 0.000 1.024 95 V CB -1.302 30.509 31.823 -0.020 0.000 0.651 95 V HN 0.621 nan 8.190 nan 0.000 0.449 96 A N 0.371 123.164 122.820 -0.045 0.000 1.873 96 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 96 A C 2.443 180.014 177.584 -0.021 0.000 1.193 96 A CA 2.407 54.425 52.037 -0.032 0.000 0.629 96 A CB -0.682 18.314 19.000 -0.005 0.000 0.826 96 A HN 0.472 nan 8.150 nan 0.000 0.447 97 R N -0.312 120.179 120.500 -0.016 0.000 2.081 97 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 97 R C 2.228 178.519 176.300 -0.016 0.000 1.131 97 R CA 1.587 57.683 56.100 -0.007 0.000 0.960 97 R CB -0.471 29.824 30.300 -0.007 0.000 0.856 97 R HN 0.435 nan 8.270 nan 0.000 0.436 98 A N 0.812 123.602 122.820 -0.051 0.000 2.015 98 A HA -0.032 4.287 4.320 -0.000 0.000 0.219 98 A C 1.947 179.480 177.584 -0.084 0.000 1.163 98 A CA 0.907 52.898 52.037 -0.076 0.000 0.646 98 A CB -0.136 18.787 19.000 -0.128 0.000 0.806 98 A HN 0.368 nan 8.150 nan 0.000 0.448 99 L N -1.296 119.857 121.223 -0.117 0.000 2.667 99 L HA 0.274 4.614 4.340 -0.000 0.000 0.232 99 L C 1.437 178.458 176.870 0.252 0.000 1.138 99 L CA 0.327 55.107 54.840 -0.100 0.000 0.921 99 L CB -0.131 41.585 42.059 -0.572 0.000 1.180 99 L HN 0.479 nan 8.230 nan 0.000 0.487 100 G N 1.289 110.171 108.800 0.137 0.000 2.249 100 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 100 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 100 G C 0.031 175.014 174.900 0.139 0.000 1.036 100 G CA 0.220 45.403 45.100 0.138 0.000 0.824 100 G HN 0.271 nan 8.290 nan 0.000 0.504 101 L N -0.153 121.139 121.223 0.116 0.000 2.352 101 L HA 0.561 4.900 4.340 -0.000 0.000 0.269 101 L C -1.807 175.096 176.870 0.055 0.000 1.034 101 L CA -2.570 52.330 54.840 0.099 0.000 0.806 101 L CB 1.331 43.448 42.059 0.097 0.000 1.244 101 L HN -0.115 nan 8.230 nan 0.000 0.447 102 P HA 0.111 nan 4.420 nan 0.000 0.276 102 P C 0.233 177.549 177.300 0.027 0.000 1.230 102 P CA -0.291 62.829 63.100 0.032 0.000 0.776 102 P CB 0.761 32.479 31.700 0.031 0.000 0.888 103 E N 2.602 122.814 120.200 0.019 0.000 2.132 103 E HA -0.272 4.077 4.350 -0.000 0.000 0.218 103 E C 1.901 178.511 176.600 0.017 0.000 1.058 103 E CA 2.091 58.499 56.400 0.014 0.000 0.882 103 E CB -0.719 28.987 29.700 0.010 0.000 0.774 103 E HN 0.720 nan 8.360 nan 0.000 0.467 104 G N -0.127 108.684 108.800 0.019 0.000 2.708 104 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.210 104 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.210 104 G C 0.753 175.672 174.900 0.032 0.000 1.141 104 G CA 0.143 45.256 45.100 0.022 0.000 0.788 104 G HN 0.246 nan 8.290 nan 0.000 0.531 105 E N -0.979 119.242 120.200 0.035 0.000 2.548 105 E HA 0.227 4.576 4.350 -0.000 0.000 0.206 105 E C -0.222 176.404 176.600 0.044 0.000 1.005 105 E CA -0.359 56.069 56.400 0.046 0.000 0.951 105 E CB 0.495 30.226 29.700 0.052 0.000 1.035 105 E HN 0.261 nan 8.360 nan 0.000 0.470 106 M N 1.998 121.616 119.600 0.029 0.000 2.134 106 M HA 0.309 4.788 4.480 -0.000 0.000 0.310 106 M C -1.448 174.863 176.300 0.017 0.000 0.966 106 M CA -0.680 54.630 55.300 0.015 0.000 0.922 106 M CB 0.796 33.392 32.600 -0.006 0.000 1.537 106 M HN -0.134 nan 8.290 nan 0.000 0.424 107 L N 4.655 125.895 121.223 0.028 0.000 2.431 107 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 107 L C -0.238 176.637 176.870 0.008 0.000 1.098 107 L CA -0.964 53.895 54.840 0.031 0.000 0.800 107 L CB 1.121 43.227 42.059 0.078 0.000 1.210 107 L HN 0.780 nan 8.230 nan 0.000 0.465 108 I N 0.108 120.682 120.570 0.008 0.000 2.686 108 I HA 0.746 4.916 4.170 -0.000 0.000 0.295 108 I C -1.279 174.851 176.117 0.020 0.000 1.114 108 I CA -0.362 60.939 61.300 0.002 0.000 1.038 108 I CB 2.056 40.064 38.000 0.015 0.000 1.238 108 I HN 0.760 nan 8.210 nan 0.000 0.420 109 A N 4.404 127.236 122.820 0.021 0.000 2.515 109 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 109 A C -1.367 176.249 177.584 0.053 0.000 1.059 109 A CA -0.487 51.577 52.037 0.045 0.000 0.698 109 A CB 2.061 21.094 19.000 0.055 0.000 1.289 109 A HN 0.590 nan 8.150 nan 0.000 0.404 110 S N -0.396 115.348 115.700 0.074 0.000 2.543 110 S HA 0.803 5.273 4.470 -0.000 0.000 0.271 110 S C -1.007 173.643 174.600 0.084 0.000 1.148 110 S CA 0.146 58.411 58.200 0.108 0.000 0.914 110 S CB 1.795 65.110 63.200 0.191 0.000 1.096 110 S HN 1.620 nan 8.310 nan 0.000 0.471 111 T N 2.233 116.838 114.554 0.084 0.000 2.923 111 T HA 0.806 5.156 4.350 -0.000 0.000 0.311 111 T C 0.079 174.816 174.700 0.062 0.000 1.183 111 T CA 0.836 62.972 62.100 0.061 0.000 1.020 111 T CB 0.917 69.811 68.868 0.043 0.000 1.165 111 T HN 1.778 nan 8.240 nan 0.000 0.482 112 G N 1.737 110.565 108.800 0.047 0.000 2.250 112 G HA2 0.110 4.070 3.960 -0.000 0.000 0.196 112 G HA3 0.110 4.070 3.960 -0.000 0.000 0.196 112 G C -0.800 174.119 174.900 0.032 0.000 1.308 112 G CA -0.205 44.920 45.100 0.041 0.000 1.207 112 G HN 1.372 nan 8.290 nan 0.000 0.505 113 V N 1.193 121.126 119.914 0.032 0.000 2.763 113 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 113 V C 1.081 177.180 176.094 0.010 0.000 1.059 113 V CA 0.203 62.513 62.300 0.017 0.000 1.138 113 V CB 0.663 32.498 31.823 0.018 0.000 0.940 113 V HN 0.598 nan 8.190 nan 0.000 0.489 114 I N 3.234 123.802 120.570 -0.004 0.000 2.396 114 I HA 0.591 4.760 4.170 -0.000 0.000 0.292 114 I C 1.171 177.278 176.117 -0.016 0.000 0.999 114 I CA 0.508 61.801 61.300 -0.013 0.000 1.310 114 I CB 1.210 39.193 38.000 -0.027 0.000 1.404 114 I HN 0.958 nan 8.210 nan 0.000 0.496 115 G N 4.528 113.320 108.800 -0.014 0.000 2.130 115 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 115 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 115 G C 0.020 174.914 174.900 -0.010 0.000 0.999 115 G CA -0.622 44.472 45.100 -0.010 0.000 0.686 115 G HN 0.519 nan 8.290 nan 0.000 0.515 116 R N 0.186 120.677 120.500 -0.015 0.000 2.532 116 R HA 0.362 4.702 4.340 -0.000 0.000 0.297 116 R C -0.177 176.113 176.300 -0.018 0.000 0.984 116 R CA -0.791 55.307 56.100 -0.003 0.000 0.884 116 R CB 1.328 31.637 30.300 0.016 0.000 1.182 116 R HN 0.277 nan 8.270 nan 0.000 0.442 117 Q N 1.882 121.680 119.800 -0.003 0.000 2.392 117 Q HA 0.117 4.456 4.340 -0.000 0.000 0.262 117 Q C -0.107 175.945 176.000 0.086 0.000 1.003 117 Q CA 0.168 55.969 55.803 -0.004 0.000 0.888 117 Q CB 0.439 29.186 28.738 0.015 0.000 1.260 117 Q HN 0.291 nan 8.270 nan 0.000 0.435 118 Y N 2.380 122.695 120.300 0.024 0.000 2.683 118 Y HA -0.002 4.547 4.550 -0.000 0.000 0.340 118 Y C -1.411 174.503 175.900 0.022 0.000 1.245 118 Y CA -1.836 56.281 58.100 0.029 0.000 1.485 118 Y CB -0.381 38.102 38.460 0.038 0.000 1.328 118 Y HN 0.368 nan 8.280 nan 0.000 0.603 119 P HA 0.049 nan 4.420 nan 0.000 0.260 119 P C 0.371 177.702 177.300 0.051 0.000 1.651 119 P CA -0.002 63.146 63.100 0.080 0.000 1.139 119 P CB 0.346 32.070 31.700 0.041 0.000 1.756 120 M N 1.352 120.995 119.600 0.073 0.000 2.200 120 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 120 M C 1.828 178.140 176.300 0.019 0.000 1.066 120 M CA 1.497 56.833 55.300 0.061 0.000 1.127 120 M CB -1.056 31.594 32.600 0.084 0.000 1.379 120 M HN 0.229 nan 8.290 nan 0.000 0.420 121 E N -0.117 120.092 120.200 0.015 0.000 2.072 121 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 121 E C 2.150 178.741 176.600 -0.015 0.000 0.985 121 E CA 1.661 58.061 56.400 0.000 0.000 0.801 121 E CB -0.105 29.596 29.700 0.003 0.000 0.750 121 E HN 0.308 nan 8.360 nan 0.000 0.452 122 S N -0.658 115.031 115.700 -0.019 0.000 2.370 122 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 122 S C 1.901 176.462 174.600 -0.064 0.000 1.033 122 S CA 1.346 59.523 58.200 -0.039 0.000 1.011 122 S CB -0.321 62.854 63.200 -0.041 0.000 0.852 122 S HN 0.345 nan 8.310 nan 0.000 0.457 123 I N 0.594 121.118 120.570 -0.075 0.000 2.353 123 I HA -0.109 4.060 4.170 -0.000 0.000 0.248 123 I C 2.772 178.838 176.117 -0.085 0.000 1.119 123 I CA 0.943 62.174 61.300 -0.115 0.000 1.417 123 I CB -0.281 37.650 38.000 -0.116 0.000 1.078 123 I HN 0.218 nan 8.210 nan 0.000 0.421 124 R N 0.568 121.040 120.500 -0.046 0.000 2.081 124 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 124 R C 2.224 178.492 176.300 -0.054 0.000 1.131 124 R CA 1.195 57.271 56.100 -0.040 0.000 0.960 124 R CB -0.162 30.127 30.300 -0.018 0.000 0.856 124 R HN 0.284 nan 8.270 nan 0.000 0.436 125 E N -0.455 119.719 120.200 -0.044 0.000 2.106 125 E HA -0.198 4.151 4.350 -0.000 0.000 0.192 125 E C 1.800 178.366 176.600 -0.057 0.000 0.984 125 E CA 1.275 57.650 56.400 -0.042 0.000 0.806 125 E CB -0.260 29.426 29.700 -0.024 0.000 0.750 125 E HN 0.462 nan 8.360 nan 0.000 0.458 126 H N 0.656 119.622 119.070 -0.173 0.000 2.333 126 H HA 0.050 4.606 4.556 -0.000 0.000 0.302 126 H C 2.167 177.353 175.328 -0.236 0.000 1.075 126 H CA 1.210 57.120 56.048 -0.230 0.000 1.348 126 H CB -0.318 29.220 29.762 -0.374 0.000 1.393 126 H HN 0.004 nan 8.280 nan 0.000 0.509 127 L N 0.456 121.475 121.223 -0.340 0.000 2.051 127 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 127 L C 2.379 179.097 176.870 -0.253 0.000 1.076 127 L CA 1.863 56.523 54.840 -0.300 0.000 0.758 127 L CB -0.389 41.589 42.059 -0.134 0.000 0.890 127 L HN 0.297 nan 8.230 nan 0.000 0.433 128 K N -0.742 119.549 120.400 -0.183 0.000 2.281 128 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 128 K C 1.903 178.413 176.600 -0.149 0.000 1.046 128 K CA 1.730 57.938 56.287 -0.132 0.000 0.938 128 K CB -0.254 32.194 32.500 -0.087 0.000 0.737 128 K HN 0.522 nan 8.250 nan 0.000 0.458 129 T N -1.362 113.059 114.554 -0.222 0.000 3.060 129 T HA 0.097 4.447 4.350 -0.000 0.000 0.249 129 T C 0.496 175.057 174.700 -0.231 0.000 1.079 129 T CA -0.485 61.501 62.100 -0.190 0.000 1.013 129 T CB 0.001 68.771 68.868 -0.162 0.000 0.975 129 T HN -0.034 nan 8.240 nan 0.000 0.518 130 L N 3.348 124.366 121.223 -0.342 0.000 2.416 130 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 130 L C -0.100 176.630 176.870 -0.234 0.000 1.161 130 L CA 0.076 54.689 54.840 -0.378 0.000 0.845 130 L CB 0.158 41.940 42.059 -0.463 0.000 1.119 130 L HN 0.538 nan 8.230 nan 0.000 0.464 131 E N 2.513 122.594 120.200 -0.198 0.000 2.449 131 E HA 0.199 4.549 4.350 -0.000 0.000 0.278 131 E C -1.497 175.053 176.600 -0.084 0.000 1.059 131 E CA -1.012 55.322 56.400 -0.110 0.000 0.854 131 E CB 0.130 29.841 29.700 0.019 0.000 1.465 131 E HN 0.484 nan 8.360 nan 0.000 0.462 132 W N 1.746 123.031 121.300 -0.025 0.000 2.347 132 W HA 0.203 4.863 4.660 0.000 0.000 0.333 132 W C -1.872 174.663 176.519 0.028 0.000 1.383 132 W CA -0.354 56.990 57.345 -0.002 0.000 1.283 132 W CB -0.243 29.215 29.460 -0.005 0.000 1.253 132 W HN 0.288 nan 8.180 nan 0.000 0.563 133 P HA 0.049 nan 4.420 nan 0.000 0.264 133 P C -0.342 177.079 177.300 0.203 0.000 1.183 133 P CA 0.053 63.279 63.100 0.209 0.000 0.763 133 P CB 0.437 32.249 31.700 0.187 0.000 0.807 134 A N 3.416 126.321 122.820 0.142 0.000 2.488 134 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 134 A C 0.952 178.596 177.584 0.100 0.000 1.083 134 A CA 0.686 52.786 52.037 0.105 0.000 0.768 134 A CB -1.027 18.019 19.000 0.077 0.000 1.017 134 A HN 0.893 nan 8.150 nan 0.000 0.496 135 G N 2.210 111.062 108.800 0.087 0.000 2.785 135 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.685 135 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.685 135 G C -0.458 174.509 174.900 0.111 0.000 1.480 135 G CA -0.009 45.141 45.100 0.083 0.000 0.915 135 G HN 0.997 nan 8.290 nan 0.000 0.576 136 E N -0.029 120.239 120.200 0.113 0.000 2.280 136 E HA 0.632 4.982 4.350 -0.000 0.000 0.261 136 E C 0.929 177.628 176.600 0.165 0.000 1.088 136 E CA 0.191 56.683 56.400 0.155 0.000 0.915 136 E CB 1.183 30.980 29.700 0.161 0.000 1.141 136 E HN 2.150 nan 8.360 nan 0.000 0.433 137 G N -0.579 108.359 108.800 0.230 0.000 2.660 137 G HA2 0.092 4.052 3.960 -0.000 0.000 0.215 137 G HA3 0.092 4.052 3.960 -0.000 0.000 0.215 137 G C 0.495 175.475 174.900 0.134 0.000 1.345 137 G CA -0.179 45.080 45.100 0.263 0.000 0.877 137 G HN 1.300 nan 8.290 nan 0.000 0.549 138 G N -2.668 106.221 108.800 0.147 0.000 2.145 138 G HA2 0.020 3.980 3.960 -0.000 0.000 0.176 138 G HA3 0.020 3.980 3.960 -0.000 0.000 0.176 138 G C 0.812 175.707 174.900 -0.010 0.000 1.013 138 G CA 0.607 45.733 45.100 0.044 0.000 0.689 138 G HN 1.382 nan 8.290 nan 0.000 0.506 139 F N 0.748 120.709 119.950 0.020 0.000 2.234 139 F HA 0.048 4.575 4.527 -0.001 0.000 0.299 139 F C 2.394 178.190 175.800 -0.006 0.000 1.087 139 F CA 1.569 59.569 58.000 -0.000 0.000 1.340 139 F CB -0.017 38.971 39.000 -0.019 0.000 1.031 139 F HN 0.333 nan 8.300 nan 0.000 0.500 140 D N 0.390 120.890 120.400 0.166 0.000 2.116 140 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 140 D C 2.217 178.542 176.300 0.042 0.000 0.998 140 D CA 1.648 55.699 54.000 0.086 0.000 0.836 140 D CB -0.082 40.760 40.800 0.070 0.000 0.951 140 D HN 0.115 nan 8.370 nan 0.000 0.449 141 R N -0.034 120.479 120.500 0.021 0.000 2.081 141 R HA -0.033 4.306 4.340 -0.000 0.000 0.235 141 R C 2.492 178.773 176.300 -0.031 0.000 1.131 141 R CA 1.247 57.339 56.100 -0.012 0.000 0.960 141 R CB -0.476 29.807 30.300 -0.028 0.000 0.856 141 R HN 0.250 nan 8.270 nan 0.000 0.436 142 A N 1.452 124.241 122.820 -0.052 0.000 1.883 142 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 142 A C 2.423 179.996 177.584 -0.019 0.000 1.186 142 A CA 1.849 53.846 52.037 -0.066 0.000 0.624 142 A CB -0.807 18.113 19.000 -0.134 0.000 0.822 142 A HN 0.415 nan 8.150 nan 0.000 0.444 143 A N -0.260 122.571 122.820 0.019 0.000 1.892 143 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 143 A C 2.272 179.862 177.584 0.010 0.000 1.188 143 A CA 1.929 53.983 52.037 0.028 0.000 0.631 143 A CB -0.504 18.524 19.000 0.047 0.000 0.822 143 A HN 0.589 nan 8.150 nan 0.000 0.447 144 R N -0.898 119.605 120.500 0.004 0.000 2.073 144 R HA 0.031 4.370 4.340 -0.000 0.000 0.229 144 R C 2.406 178.700 176.300 -0.010 0.000 1.120 144 R CA 1.105 57.204 56.100 -0.002 0.000 0.967 144 R CB -0.410 29.888 30.300 -0.004 0.000 0.862 144 R HN 0.496 nan 8.270 nan 0.000 0.436 145 A N 1.523 124.332 122.820 -0.019 0.000 2.121 145 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 145 A C 2.065 179.637 177.584 -0.020 0.000 1.154 145 A CA 0.926 52.948 52.037 -0.025 0.000 0.679 145 A CB -0.583 18.392 19.000 -0.042 0.000 0.795 145 A HN 0.481 nan 8.150 nan 0.000 0.458 146 I N -4.071 116.489 120.570 -0.017 0.000 3.226 146 I HA 0.167 4.337 4.170 -0.000 0.000 0.277 146 I C 0.795 176.913 176.117 0.001 0.000 1.243 146 I CA -0.124 61.170 61.300 -0.010 0.000 1.459 146 I CB -0.295 37.699 38.000 -0.009 0.000 1.093 146 I HN 0.082 nan 8.210 nan 0.000 0.453 147 M N 2.368 121.969 119.600 0.001 0.000 2.250 147 M HA 0.080 4.560 4.480 -0.000 0.000 0.325 147 M C 1.207 177.512 176.300 0.008 0.000 1.084 147 M CA 0.976 56.279 55.300 0.005 0.000 1.161 147 M CB 0.792 33.394 32.600 0.003 0.000 1.481 147 M HN 0.435 nan 8.290 nan 0.000 0.449 148 T N -3.430 111.130 114.554 0.010 0.000 3.216 148 T HA 0.088 4.438 4.350 -0.000 0.000 0.167 148 T C 1.272 175.977 174.700 0.008 0.000 0.905 148 T CA 0.377 62.484 62.100 0.011 0.000 1.042 148 T CB -0.384 68.493 68.868 0.016 0.000 1.787 148 T HN 0.695 nan 8.240 nan 0.000 0.355 149 T N 0.397 114.955 114.554 0.008 0.000 3.169 149 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 149 T C -0.234 174.469 174.700 0.005 0.000 1.111 149 T CA -0.303 61.800 62.100 0.006 0.000 1.010 149 T CB -1.103 67.768 68.868 0.005 0.000 0.984 149 T HN 0.403 nan 8.240 nan 0.000 0.537 150 D N 2.611 123.014 120.400 0.005 0.000 2.449 150 D HA 0.173 4.813 4.640 -0.000 0.000 0.236 150 D C 1.473 177.775 176.300 0.003 0.000 1.149 150 D CA 0.828 54.831 54.000 0.004 0.000 0.878 150 D CB 1.003 41.806 40.800 0.005 0.000 1.198 150 D HN 0.382 nan 8.370 nan 0.000 0.446 151 T N -1.001 113.555 114.554 0.002 0.000 3.044 151 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 151 T C 0.553 175.255 174.700 0.002 0.000 1.081 151 T CA -0.237 61.864 62.100 0.002 0.000 1.040 151 T CB 0.062 68.930 68.868 0.001 0.000 0.962 151 T HN 0.554 nan 8.240 nan 0.000 0.506 152 R N 0.292 120.794 120.500 0.003 0.000 2.707 152 R HA 0.654 4.994 4.340 -0.000 0.000 0.272 152 R C -3.395 172.908 176.300 0.005 0.000 1.011 152 R CA -2.271 53.831 56.100 0.003 0.000 0.893 152 R CB 0.481 30.782 30.300 0.003 0.000 1.233 152 R HN -0.098 nan 8.270 nan 0.000 0.464 153 P HA 0.127 nan 4.420 nan 0.000 0.271 153 P C -1.255 176.051 177.300 0.010 0.000 1.218 153 P CA -0.354 62.752 63.100 0.010 0.000 0.780 153 P CB 0.752 32.460 31.700 0.013 0.000 0.901 154 K N 1.793 122.200 120.400 0.012 0.000 2.413 154 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 154 K C -0.381 176.226 176.600 0.012 0.000 0.946 154 K CA -0.524 55.768 56.287 0.008 0.000 0.823 154 K CB 2.282 34.785 32.500 0.004 0.000 1.109 154 K HN 0.468 nan 8.250 nan 0.000 0.427 155 E N 2.479 122.682 120.200 0.006 0.000 2.352 155 E HA 0.469 4.819 4.350 -0.000 0.000 0.280 155 E C -2.074 174.515 176.600 -0.018 0.000 0.930 155 E CA -0.850 55.552 56.400 0.004 0.000 0.765 155 E CB 2.590 32.303 29.700 0.022 0.000 1.219 155 E HN 0.277 nan 8.360 nan 0.000 0.434 156 V N 3.749 123.637 119.914 -0.043 0.000 3.048 156 V HA 0.641 4.761 4.120 -0.000 0.000 0.303 156 V C -1.762 174.276 176.094 -0.094 0.000 1.214 156 V CA -0.530 61.737 62.300 -0.056 0.000 0.984 156 V CB 2.202 33.997 31.823 -0.048 0.000 1.054 156 V HN 0.700 nan 8.190 nan 0.000 0.430 157 R N 3.571 124.020 120.500 -0.085 0.000 2.538 157 R HA 0.796 5.135 4.340 -0.000 0.000 0.292 157 R C -1.868 174.384 176.300 -0.079 0.000 1.008 157 R CA -0.497 55.540 56.100 -0.106 0.000 0.896 157 R CB 2.304 32.547 30.300 -0.095 0.000 1.187 157 R HN 0.563 nan 8.270 nan 0.000 0.440 158 V N 1.447 121.311 119.914 -0.084 0.000 2.789 158 V HA 0.387 4.507 4.120 -0.000 0.000 0.311 158 V C -0.165 175.895 176.094 -0.056 0.000 1.073 158 V CA -0.856 61.408 62.300 -0.060 0.000 0.921 158 V CB 2.321 34.112 31.823 -0.053 0.000 1.009 158 V HN 0.710 nan 8.190 nan 0.000 0.426 159 S N 2.647 118.323 115.700 -0.039 0.000 2.508 159 S HA 0.765 5.235 4.470 -0.000 0.000 0.284 159 S C -0.439 174.147 174.600 -0.023 0.000 1.192 159 S CA -0.582 57.600 58.200 -0.030 0.000 1.070 159 S CB 1.432 64.619 63.200 -0.021 0.000 1.004 159 S HN 0.711 nan 8.310 nan 0.000 0.493 160 V N 0.037 119.939 119.914 -0.019 0.000 2.612 160 V HA 0.750 4.870 4.120 -0.000 0.000 0.301 160 V C 0.688 176.778 176.094 -0.006 0.000 1.059 160 V CA -0.749 61.543 62.300 -0.013 0.000 0.886 160 V CB 0.593 32.407 31.823 -0.014 0.000 1.007 160 V HN 1.118 nan 8.190 nan 0.000 0.426 161 G N 2.317 111.114 108.800 -0.004 0.000 2.321 161 G HA2 0.109 4.068 3.960 -0.000 0.000 0.287 161 G HA3 0.109 4.068 3.960 -0.000 0.000 0.287 161 G C 1.359 176.260 174.900 0.002 0.000 1.018 161 G CA 1.203 46.303 45.100 -0.001 0.000 0.855 161 G HN 2.736 nan 8.290 nan 0.000 0.507 162 G N -2.548 106.253 108.800 0.001 0.000 2.195 162 G HA2 0.195 4.155 3.960 -0.000 0.000 0.246 162 G HA3 0.195 4.155 3.960 -0.000 0.000 0.246 162 G C 0.714 175.619 174.900 0.008 0.000 0.984 162 G CA 1.203 46.306 45.100 0.004 0.000 0.633 162 G HN 2.274 nan 8.290 nan 0.000 0.525 163 A N -0.545 122.280 122.820 0.007 0.000 2.281 163 A HA 0.902 5.221 4.320 -0.000 0.000 0.329 163 A C 0.250 177.833 177.584 -0.003 0.000 1.122 163 A CA 0.615 52.659 52.037 0.012 0.000 0.850 163 A CB 1.211 20.222 19.000 0.018 0.000 1.207 163 A HN 0.690 nan 8.150 nan 0.000 0.495 164 T N 0.667 115.218 114.554 -0.005 0.000 2.885 164 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 164 T C -1.107 173.549 174.700 -0.073 0.000 1.019 164 T CA -0.209 61.867 62.100 -0.041 0.000 1.010 164 T CB 1.219 70.061 68.868 -0.044 0.000 1.022 164 T HN 0.710 nan 8.240 nan 0.000 0.466 165 L N 3.288 124.444 121.223 -0.113 0.000 2.381 165 L HA 0.806 5.146 4.340 -0.000 0.000 0.274 165 L C -1.491 175.243 176.870 -0.227 0.000 0.988 165 L CA -0.558 54.188 54.840 -0.157 0.000 0.824 165 L CB 1.583 43.579 42.059 -0.104 0.000 1.263 165 L HN 0.455 nan 8.230 nan 0.000 0.410 166 V N 4.161 123.857 119.914 -0.364 0.000 2.540 166 V HA 0.908 5.028 4.120 -0.000 0.000 0.302 166 V C 0.358 176.246 176.094 -0.343 0.000 1.035 166 V CA -0.158 61.869 62.300 -0.455 0.000 0.873 166 V CB 1.638 32.891 31.823 -0.950 0.000 0.992 166 V HN 0.954 nan 8.190 nan 0.000 0.428 167 G N 4.255 112.936 108.800 -0.198 0.000 2.542 167 G HA2 0.817 4.777 3.960 -0.000 0.000 0.311 167 G HA3 0.817 4.777 3.960 -0.000 0.000 0.311 167 G C -1.086 173.795 174.900 -0.032 0.000 1.298 167 G CA -0.629 44.413 45.100 -0.097 0.000 0.973 167 G HN 0.892 nan 8.290 nan 0.000 0.487 168 I N -0.789 119.796 120.570 0.026 0.000 2.785 168 I HA 0.973 5.143 4.170 -0.000 0.000 0.302 168 I C -0.211 175.919 176.117 0.022 0.000 1.069 168 I CA -1.328 59.998 61.300 0.043 0.000 1.045 168 I CB 2.560 40.619 38.000 0.097 0.000 1.236 168 I HN 0.745 nan 8.210 nan 0.000 0.429 169 A N 3.801 126.630 122.820 0.015 0.000 2.587 169 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 169 A C -1.351 176.239 177.584 0.010 0.000 1.087 169 A CA -0.615 51.427 52.037 0.009 0.000 0.692 169 A CB 2.108 21.108 19.000 0.001 0.000 1.291 169 A HN 0.871 nan 8.150 nan 0.000 0.407 170 K N 0.420 120.826 120.400 0.010 0.000 2.533 170 K HA 0.743 5.062 4.320 -0.000 0.000 0.272 170 K C -0.664 175.943 176.600 0.010 0.000 0.985 170 K CA 0.261 56.553 56.287 0.010 0.000 0.876 170 K CB 1.702 34.208 32.500 0.011 0.000 1.452 170 K HN 2.622 nan 8.250 nan 0.000 0.439 171 G N 0.596 109.401 108.800 0.010 0.000 3.305 171 G HA2 0.093 4.053 3.960 -0.000 0.000 0.649 171 G HA3 0.093 4.053 3.960 -0.000 0.000 0.649 171 G C -0.363 174.542 174.900 0.007 0.000 1.255 171 G CA -0.207 44.899 45.100 0.010 0.000 1.137 171 G HN 1.234 nan 8.290 nan 0.000 0.535 172 V N -0.090 119.828 119.914 0.006 0.000 3.337 172 V HA 0.813 4.933 4.120 -0.000 0.000 0.307 172 V C 0.842 176.938 176.094 0.004 0.000 1.505 172 V CA 0.930 63.232 62.300 0.004 0.000 1.072 172 V CB 0.511 32.335 31.823 0.003 0.000 0.929 172 V HN 2.051 nan 8.190 nan 0.000 0.455 173 G N -1.071 107.731 108.800 0.005 0.000 2.695 173 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 173 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 173 G C -0.297 174.606 174.900 0.005 0.000 1.410 173 G CA -0.684 44.418 45.100 0.003 0.000 0.844 173 G HN 0.645 nan 8.290 nan 0.000 0.478 174 M N -0.405 119.197 119.600 0.003 0.000 2.303 174 M HA -0.164 4.316 4.480 -0.000 0.000 0.189 174 M C -1.384 174.921 176.300 0.009 0.000 0.688 174 M CA 0.372 55.675 55.300 0.004 0.000 0.479 174 M CB -0.783 31.820 32.600 0.005 0.000 1.094 174 M HN 0.402 nan 8.290 nan 0.000 0.907 175 L N 1.886 123.113 121.223 0.007 0.000 2.490 175 L HA 0.468 4.808 4.340 -0.000 0.000 0.256 175 L C -0.480 176.394 176.870 0.007 0.000 1.089 175 L CA 0.106 54.951 54.840 0.008 0.000 0.916 175 L CB 1.325 43.387 42.059 0.006 0.000 1.188 175 L HN 0.399 nan 8.230 nan 0.000 0.476 176 E N 4.040 124.245 120.200 0.009 0.000 2.761 176 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 176 E C -2.423 174.184 176.600 0.012 0.000 1.097 176 E CA -1.424 54.981 56.400 0.008 0.000 0.773 176 E CB 0.971 30.676 29.700 0.007 0.000 1.453 176 E HN 0.294 nan 8.360 nan 0.000 0.388 177 P HA 0.175 nan 4.420 nan 0.000 0.268 177 P C -0.917 176.390 177.300 0.011 0.000 1.204 177 P CA -0.067 63.041 63.100 0.013 0.000 0.768 177 P CB 0.643 32.346 31.700 0.006 0.000 0.842 178 D N 2.434 122.845 120.400 0.018 0.000 2.552 178 D HA 0.247 4.887 4.640 -0.000 0.000 0.285 178 D C -0.939 175.375 176.300 0.023 0.000 1.206 178 D CA -0.193 53.817 54.000 0.017 0.000 0.826 178 D CB -0.119 40.693 40.800 0.021 0.000 1.179 178 D HN 0.173 nan 8.370 nan 0.000 0.508 179 M N 1.403 121.009 119.600 0.009 0.000 2.363 179 M HA 0.821 5.301 4.480 -0.000 0.000 0.343 179 M C -0.135 176.161 176.300 -0.007 0.000 1.165 179 M CA -0.673 54.632 55.300 0.007 0.000 1.046 179 M CB 2.138 34.719 32.600 -0.032 0.000 1.648 179 M HN 0.279 nan 8.290 nan 0.000 0.452 180 A N 0.000 122.829 122.820 0.014 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.043 52.037 0.010 0.000 0.836 180 A CB 0.000 19.016 19.000 0.027 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486