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 2w4n_1_E 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 0.000 174.796 174.700 0.159 0.000 1.109 8 T CA 0.000 62.185 62.100 0.142 0.000 1.349 8 T CB 0.000 68.914 68.868 0.076 0.000 0.612 9 P HA 0.384 nan 4.420 nan 0.000 0.269 9 P C -0.518 176.977 177.300 0.324 0.000 1.209 9 P CA -0.113 63.130 63.100 0.237 0.000 0.776 9 P CB 0.601 32.443 31.700 0.236 0.000 0.876 10 R N 1.109 121.755 120.500 0.243 0.000 2.490 10 R HA 0.351 4.691 4.340 -0.000 0.000 0.280 10 R C 1.519 177.889 176.300 0.117 0.000 1.077 10 R CA 0.551 56.746 56.100 0.158 0.000 1.065 10 R CB -0.526 29.827 30.300 0.089 0.000 1.003 10 R HN 0.912 nan 8.270 nan 0.000 0.470 11 G N 1.630 110.452 108.800 0.037 0.000 2.155 11 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.257 11 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.257 11 G C -0.333 174.439 174.900 -0.214 0.000 0.983 11 G CA -0.058 44.980 45.100 -0.104 0.000 0.676 11 G HN 0.436 nan 8.290 nan 0.000 0.528 12 F N 0.271 120.314 119.950 0.154 0.000 2.411 12 F HA 0.629 5.156 4.527 0.000 0.000 0.352 12 F C 0.630 176.483 175.800 0.088 0.000 1.123 12 F CA -0.576 57.530 58.000 0.176 0.000 1.044 12 F CB 1.956 41.140 39.000 0.307 0.000 1.135 12 F HN 0.356 nan 8.300 nan 0.000 0.461 13 V N 2.164 122.207 119.914 0.215 0.000 2.960 13 V HA 0.905 5.025 4.120 -0.000 0.000 0.315 13 V C -1.363 174.706 176.094 -0.043 0.000 1.087 13 V CA -0.836 61.518 62.300 0.089 0.000 0.982 13 V CB 2.045 33.980 31.823 0.187 0.000 1.039 13 V HN 0.389 nan 8.190 nan 0.000 0.437 14 V N 3.535 123.385 119.914 -0.106 0.000 2.482 14 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 14 V C -0.640 175.446 176.094 -0.013 0.000 1.026 14 V CA -0.406 61.806 62.300 -0.146 0.000 0.856 14 V CB 1.265 32.871 31.823 -0.361 0.000 1.001 14 V HN 1.239 nan 8.190 nan 0.000 0.424 15 H N 3.403 122.430 119.070 -0.073 0.000 2.473 15 H HA 0.775 5.331 4.556 -0.000 0.000 0.327 15 H C -0.144 175.189 175.328 0.008 0.000 1.105 15 H CA 0.074 56.118 56.048 -0.007 0.000 1.280 15 H CB 1.567 31.344 29.762 0.024 0.000 1.450 15 H HN 0.733 nan 8.280 nan 0.000 0.492 16 T N 2.365 116.724 114.554 -0.326 0.000 2.916 16 T HA 0.761 5.111 4.350 -0.000 0.000 0.298 16 T C -0.934 173.562 174.700 -0.341 0.000 1.031 16 T CA -0.633 61.343 62.100 -0.206 0.000 0.993 16 T CB 1.569 70.382 68.868 -0.091 0.000 1.045 16 T HN 0.851 nan 8.240 nan 0.000 0.454 17 A N 3.309 126.055 122.820 -0.123 0.000 2.549 17 A HA 0.903 5.223 4.320 -0.000 0.000 0.297 17 A C -3.146 174.362 177.584 -0.127 0.000 1.061 17 A CA -1.938 49.985 52.037 -0.190 0.000 0.690 17 A CB 1.539 20.306 19.000 -0.388 0.000 1.287 17 A HN 0.655 nan 8.150 nan 0.000 0.402 18 P HA 0.234 nan 4.420 nan 0.000 0.276 18 P C -0.077 177.101 177.300 -0.203 0.000 1.230 18 P CA 0.197 63.223 63.100 -0.123 0.000 0.776 18 P CB 1.620 33.260 31.700 -0.100 0.000 0.888 19 V N 2.261 122.087 119.914 -0.146 0.000 3.276 19 V HA 0.315 4.435 4.120 -0.000 0.000 0.319 19 V C 1.270 177.306 176.094 -0.097 0.000 1.476 19 V CA 0.702 62.896 62.300 -0.178 0.000 1.097 19 V CB -0.224 31.454 31.823 -0.240 0.000 0.988 19 V HN 0.881 nan 8.190 nan 0.000 0.473 20 G N 0.578 109.341 108.800 -0.062 0.000 2.132 20 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 20 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 20 G C 0.695 175.583 174.900 -0.020 0.000 1.000 20 G CA 0.502 45.579 45.100 -0.038 0.000 0.693 20 G HN 0.465 nan 8.290 nan 0.000 0.515 21 L N -0.661 120.552 121.223 -0.017 0.000 2.127 21 L HA 0.224 4.564 4.340 -0.000 0.000 0.211 21 L C 1.796 178.678 176.870 0.019 0.000 1.089 21 L CA 1.668 56.511 54.840 0.006 0.000 0.757 21 L CB -0.368 41.696 42.059 0.008 0.000 0.899 21 L HN 0.682 nan 8.230 nan 0.000 0.434 22 A N -1.188 121.637 122.820 0.009 0.000 2.401 22 A HA 0.524 4.844 4.320 -0.000 0.000 0.310 22 A C -0.433 177.150 177.584 -0.001 0.000 1.075 22 A CA -0.002 52.040 52.037 0.009 0.000 0.746 22 A CB 0.720 19.726 19.000 0.010 0.000 1.277 22 A HN 0.178 nan 8.150 nan 0.000 0.425 23 D N 1.309 121.709 120.400 -0.000 0.000 2.551 23 D HA 0.402 5.042 4.640 -0.000 0.000 0.223 23 D C 0.001 176.297 176.300 -0.006 0.000 1.144 23 D CA 0.302 54.299 54.000 -0.005 0.000 1.025 23 D CB -0.139 40.659 40.800 -0.003 0.000 1.085 23 D HN 0.587 nan 8.370 nan 0.000 0.506 24 D N -1.036 119.358 120.400 -0.010 0.000 2.530 24 D HA 0.209 4.848 4.640 -0.000 0.000 0.253 24 D C 1.302 177.593 176.300 -0.016 0.000 1.338 24 D CA 0.586 54.580 54.000 -0.010 0.000 0.806 24 D CB -0.424 40.373 40.800 -0.006 0.000 1.160 24 D HN 0.843 nan 8.370 nan 0.000 0.514 25 G N 1.406 110.193 108.800 -0.022 0.000 2.283 25 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 25 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 25 G C 0.166 175.048 174.900 -0.030 0.000 1.029 25 G CA 0.311 45.393 45.100 -0.031 0.000 0.840 25 G HN 0.480 nan 8.290 nan 0.000 0.505 26 R N -0.093 120.392 120.500 -0.025 0.000 2.532 26 R HA 0.339 4.678 4.340 -0.000 0.000 0.272 26 R C -0.519 175.765 176.300 -0.027 0.000 1.032 26 R CA -0.709 55.377 56.100 -0.022 0.000 1.089 26 R CB 0.440 30.733 30.300 -0.012 0.000 1.098 26 R HN 0.143 nan 8.270 nan 0.000 0.526 27 D N 1.686 122.069 120.400 -0.027 0.000 2.417 27 D HA 0.040 4.679 4.640 -0.000 0.000 0.250 27 D C 0.245 176.546 176.300 0.001 0.000 1.166 27 D CA 0.537 54.523 54.000 -0.024 0.000 0.881 27 D CB 0.847 41.629 40.800 -0.030 0.000 1.164 27 D HN 0.425 nan 8.370 nan 0.000 0.467 28 D N 0.468 120.884 120.400 0.027 0.000 2.497 28 D HA 0.065 4.704 4.640 -0.000 0.000 0.256 28 D C -0.442 175.915 176.300 0.096 0.000 1.273 28 D CA -0.463 53.562 54.000 0.042 0.000 0.812 28 D CB -0.562 40.254 40.800 0.027 0.000 1.190 28 D HN 0.279 nan 8.370 nan 0.000 0.524 29 F N 1.576 121.499 119.950 -0.044 0.000 2.496 29 F HA 0.598 5.125 4.527 -0.000 0.000 0.341 29 F C -1.243 174.608 175.800 0.085 0.000 1.134 29 F CA -0.215 57.783 58.000 -0.003 0.000 0.968 29 F CB 1.849 40.835 39.000 -0.023 0.000 1.205 29 F HN -0.277 nan 8.300 nan 0.000 0.436 30 T N 5.530 119.902 114.554 -0.304 0.000 2.856 30 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 30 T C -1.107 173.409 174.700 -0.306 0.000 1.008 30 T CA -0.647 61.366 62.100 -0.146 0.000 0.997 30 T CB 1.957 70.768 68.868 -0.096 0.000 0.992 30 T HN 0.315 nan 8.240 nan 0.000 0.454 31 V N 3.828 123.682 119.914 -0.100 0.000 2.525 31 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 31 V C -0.929 175.118 176.094 -0.078 0.000 1.034 31 V CA -0.894 61.307 62.300 -0.166 0.000 0.863 31 V CB 1.576 33.257 31.823 -0.236 0.000 0.999 31 V HN 0.691 nan 8.190 nan 0.000 0.423 32 L N 5.207 126.396 121.223 -0.057 0.000 2.287 32 L HA 0.962 5.302 4.340 -0.000 0.000 0.287 32 L C 0.001 176.907 176.870 0.061 0.000 1.022 32 L CA -0.149 54.696 54.840 0.008 0.000 0.814 32 L CB 0.899 43.001 42.059 0.072 0.000 1.217 32 L HN 0.800 nan 8.230 nan 0.000 0.420 33 A N 3.202 126.076 122.820 0.089 0.000 2.498 33 A HA 0.755 5.074 4.320 -0.000 0.000 0.298 33 A C -0.986 176.706 177.584 0.180 0.000 1.075 33 A CA -0.488 51.602 52.037 0.089 0.000 0.714 33 A CB 1.685 20.574 19.000 -0.186 0.000 1.299 33 A HN 0.705 nan 8.150 nan 0.000 0.407 34 S N 0.106 115.848 115.700 0.071 0.000 2.480 34 S HA 0.418 4.888 4.470 -0.000 0.000 0.286 34 S C 1.366 176.002 174.600 0.060 0.000 1.180 34 S CA 0.229 58.280 58.200 -0.247 0.000 1.075 34 S CB 0.582 63.575 63.200 -0.344 0.000 0.996 34 S HN 1.233 nan 8.310 nan 0.000 0.487 35 T N 2.772 117.326 114.554 -0.001 0.000 2.915 35 T HA 0.194 4.544 4.350 -0.000 0.000 0.269 35 T C 0.805 175.444 174.700 -0.102 0.000 1.071 35 T CA 0.647 62.696 62.100 -0.085 0.000 1.132 35 T CB -0.274 68.457 68.868 -0.227 0.000 0.878 35 T HN 0.750 nan 8.240 nan 0.000 0.479 36 A N 2.362 125.107 122.820 -0.125 0.000 2.295 36 A HA 0.664 4.984 4.320 -0.000 0.000 0.318 36 A C -2.652 174.902 177.584 -0.051 0.000 1.134 36 A CA -2.237 49.745 52.037 -0.092 0.000 0.827 36 A CB 0.304 19.239 19.000 -0.109 0.000 1.136 36 A HN 0.155 nan 8.150 nan 0.000 0.493 37 P HA 0.247 nan 4.420 nan 0.000 0.261 37 P C -0.577 176.731 177.300 0.015 0.000 1.173 37 P CA 0.774 63.879 63.100 0.008 0.000 0.760 37 P CB 0.622 32.327 31.700 0.009 0.000 0.783 38 A N 2.419 125.265 122.820 0.043 0.000 2.414 38 A HA 0.662 4.981 4.320 -0.000 0.000 0.306 38 A C -0.176 177.455 177.584 0.079 0.000 1.054 38 A CA -0.479 51.602 52.037 0.075 0.000 0.724 38 A CB 0.959 20.034 19.000 0.125 0.000 1.267 38 A HN 0.500 nan 8.150 nan 0.000 0.418 39 T N -0.580 114.021 114.554 0.079 0.000 2.817 39 T HA 0.530 4.880 4.350 -0.000 0.000 0.293 39 T C -0.174 174.573 174.700 0.078 0.000 0.964 39 T CA -0.516 61.624 62.100 0.067 0.000 1.085 39 T CB 1.075 69.973 68.868 0.051 0.000 0.921 39 T HN 1.385 nan 8.240 nan 0.000 0.502 40 V N 2.601 122.557 119.914 0.070 0.000 2.628 40 V HA 0.751 4.871 4.120 -0.000 0.000 0.306 40 V C -0.747 175.375 176.094 0.047 0.000 1.045 40 V CA -0.509 61.832 62.300 0.068 0.000 0.905 40 V CB 2.256 34.130 31.823 0.084 0.000 0.997 40 V HN 1.190 nan 8.190 nan 0.000 0.436 41 S N 4.873 120.586 115.700 0.022 0.000 2.521 41 S HA 0.932 5.402 4.470 -0.000 0.000 0.295 41 S C -0.514 174.052 174.600 -0.057 0.000 1.098 41 S CA -0.276 57.922 58.200 -0.004 0.000 0.999 41 S CB 1.702 64.892 63.200 -0.016 0.000 1.034 41 S HN 1.386 nan 8.310 nan 0.000 0.483 42 A N 1.887 124.645 122.820 -0.104 0.000 2.435 42 A HA 0.921 5.241 4.320 -0.000 0.000 0.304 42 A C -0.472 176.760 177.584 -0.587 0.000 1.064 42 A CA -0.924 50.900 52.037 -0.354 0.000 0.727 42 A CB 1.251 20.099 19.000 -0.254 0.000 1.284 42 A HN 1.336 nan 8.150 nan 0.000 0.415 43 V N -1.249 118.164 119.914 -0.835 0.000 3.001 43 V HA 1.017 5.137 4.120 -0.000 0.000 0.314 43 V C -0.939 174.540 176.094 -1.025 0.000 1.099 43 V CA -1.020 60.855 62.300 -0.708 0.000 0.989 43 V CB 1.359 33.023 31.823 -0.266 0.000 1.040 43 V HN 0.858 nan 8.190 nan 0.000 0.434 44 F N -0.977 118.978 119.950 0.007 0.000 2.685 44 F HA 0.697 5.224 4.527 -0.000 0.000 0.315 44 F C 0.532 176.339 175.800 0.011 0.000 1.126 44 F CA -0.599 57.407 58.000 0.010 0.000 0.950 44 F CB 1.525 40.532 39.000 0.011 0.000 1.360 44 F HN 0.792 nan 8.300 nan 0.000 0.469 45 T N 0.516 115.200 114.554 0.217 0.000 2.854 45 T HA 0.090 4.440 4.350 -0.000 0.000 0.336 45 T C 0.771 175.541 174.700 0.115 0.000 1.095 45 T CA 0.131 62.308 62.100 0.128 0.000 1.118 45 T CB 0.354 69.285 68.868 0.104 0.000 1.025 45 T HN 0.696 nan 8.240 nan 0.000 0.549 46 R N 1.972 122.520 120.500 0.080 0.000 2.577 46 R HA 0.219 4.559 4.340 -0.000 0.000 0.344 46 R C 0.648 176.982 176.300 0.058 0.000 1.037 46 R CA -0.358 55.780 56.100 0.063 0.000 1.102 46 R CB 0.223 30.555 30.300 0.053 0.000 1.313 46 R HN 0.506 nan 8.270 nan 0.000 0.561 47 S N 1.558 117.300 115.700 0.069 0.000 2.544 47 S HA 0.004 4.473 4.470 -0.000 0.000 0.290 47 S C 1.449 176.104 174.600 0.092 0.000 1.276 47 S CA -0.411 57.841 58.200 0.087 0.000 1.075 47 S CB 0.549 63.810 63.200 0.102 0.000 0.849 47 S HN 0.217 nan 8.310 nan 0.000 0.494 48 R N 3.449 124.015 120.500 0.111 0.000 2.174 48 R HA -0.143 4.197 4.340 -0.000 0.000 0.253 48 R C 0.598 176.941 176.300 0.070 0.000 1.165 48 R CA 1.616 57.776 56.100 0.099 0.000 0.984 48 R CB -0.629 29.760 30.300 0.148 0.000 0.873 48 R HN 0.746 nan 8.270 nan 0.000 0.456 49 F N 0.581 120.529 119.950 -0.003 0.000 2.819 49 F HA 0.337 4.864 4.527 -0.000 0.000 0.294 49 F C 0.741 176.537 175.800 -0.008 0.000 1.166 49 F CA -0.676 57.320 58.000 -0.007 0.000 1.374 49 F CB -0.213 38.784 39.000 -0.005 0.000 0.956 49 F HN -0.122 nan 8.300 nan 0.000 0.509 50 A N 0.698 123.577 122.820 0.100 0.000 2.587 50 A HA 0.355 4.675 4.320 -0.000 0.000 0.235 50 A C 1.096 178.694 177.584 0.023 0.000 1.044 50 A CA 0.665 52.732 52.037 0.050 0.000 0.754 50 A CB -0.351 18.656 19.000 0.011 0.000 0.968 50 A HN 0.464 nan 8.150 nan 0.000 0.509 51 G N 1.895 110.708 108.800 0.022 0.000 2.504 51 G HA2 0.489 4.449 3.960 -0.000 0.000 0.288 51 G HA3 0.489 4.449 3.960 -0.000 0.000 0.288 51 G C -1.067 173.811 174.900 -0.036 0.000 1.182 51 G CA -0.852 44.247 45.100 -0.002 0.000 0.894 51 G HN 0.502 nan 8.290 nan 0.000 0.521 52 P HA -0.143 nan 4.420 nan 0.000 0.216 52 P C 1.851 179.116 177.300 -0.058 0.000 1.150 52 P CA 1.558 64.620 63.100 -0.063 0.000 0.843 52 P CB 0.095 31.748 31.700 -0.077 0.000 0.787 53 S N -0.103 115.573 115.700 -0.041 0.000 2.399 53 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 53 S C 2.152 176.712 174.600 -0.067 0.000 1.022 53 S CA 1.243 59.429 58.200 -0.024 0.000 0.983 53 S CB -1.317 61.897 63.200 0.024 0.000 0.803 53 S HN 0.020 nan 8.310 nan 0.000 0.480 54 V N 1.461 121.322 119.914 -0.088 0.000 2.453 54 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 54 V C 2.345 178.248 176.094 -0.320 0.000 1.048 54 V CA 1.129 63.317 62.300 -0.187 0.000 1.049 54 V CB -0.776 30.983 31.823 -0.106 0.000 0.672 54 V HN 0.355 nan 8.190 nan 0.000 0.457 55 V N -0.313 119.484 119.914 -0.194 0.000 2.358 55 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 55 V C 2.299 178.292 176.094 -0.169 0.000 1.047 55 V CA 1.771 63.965 62.300 -0.177 0.000 1.035 55 V CB -0.419 31.337 31.823 -0.112 0.000 0.658 55 V HN 0.428 nan 8.190 nan 0.000 0.452 56 L N -0.927 120.219 121.223 -0.128 0.000 2.109 56 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 56 L C 2.600 179.407 176.870 -0.105 0.000 1.086 56 L CA 1.359 56.145 54.840 -0.090 0.000 0.760 56 L CB -0.533 41.495 42.059 -0.051 0.000 0.910 56 L HN 0.432 nan 8.230 nan 0.000 0.437 57 C N -0.287 118.920 119.300 -0.155 0.000 2.413 57 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 57 C C 2.842 177.667 174.990 -0.276 0.000 1.265 57 C CA 0.562 59.480 59.018 -0.166 0.000 1.752 57 C CB -1.049 26.587 27.740 -0.172 0.000 1.998 57 C HN 0.447 nan 8.230 nan 0.000 0.489 58 R N 0.797 121.013 120.500 -0.473 0.000 2.092 58 R HA -0.107 4.232 4.340 -0.000 0.000 0.231 58 R C 1.971 178.208 176.300 -0.105 0.000 1.119 58 R CA 1.220 57.122 56.100 -0.330 0.000 0.970 58 R CB -0.366 29.755 30.300 -0.298 0.000 0.864 58 R HN 0.650 nan 8.270 nan 0.000 0.440 59 E N 0.784 120.927 120.200 -0.096 0.000 2.106 59 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 59 E C 2.035 178.628 176.600 -0.012 0.000 0.984 59 E CA 1.025 57.400 56.400 -0.042 0.000 0.806 59 E CB -0.048 29.627 29.700 -0.041 0.000 0.750 59 E HN 0.330 nan 8.360 nan 0.000 0.458 60 A N 0.878 123.694 122.820 -0.007 0.000 1.883 60 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 60 A C 2.434 180.050 177.584 0.053 0.000 1.186 60 A CA 1.810 53.863 52.037 0.027 0.000 0.624 60 A CB -0.780 18.243 19.000 0.038 0.000 0.822 60 A HN 0.259 nan 8.150 nan 0.000 0.444 61 V N -3.276 116.686 119.914 0.081 0.000 3.461 61 V HA 0.339 4.459 4.120 -0.000 0.000 0.267 61 V C 2.218 178.360 176.094 0.080 0.000 1.186 61 V CA 1.045 63.410 62.300 0.107 0.000 1.154 61 V CB -0.991 30.945 31.823 0.190 0.000 0.802 61 V HN 0.495 nan 8.190 nan 0.000 0.474 62 A N 2.248 125.102 122.820 0.057 0.000 2.024 62 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 62 A C 1.836 179.443 177.584 0.039 0.000 1.164 62 A CA 1.811 53.875 52.037 0.045 0.000 0.643 62 A CB -0.718 18.297 19.000 0.026 0.000 0.806 62 A HN 0.805 nan 8.150 nan 0.000 0.451 63 D N -1.469 118.952 120.400 0.036 0.000 2.319 63 D HA 0.237 4.876 4.640 -0.000 0.000 0.230 63 D C 1.089 177.411 176.300 0.037 0.000 1.094 63 D CA 0.590 54.610 54.000 0.033 0.000 0.856 63 D CB -0.990 39.827 40.800 0.027 0.000 0.915 63 D HN 0.663 nan 8.370 nan 0.000 0.517 64 G N 0.257 109.084 108.800 0.046 0.000 2.258 64 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.274 64 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.274 64 G C 0.023 174.952 174.900 0.050 0.000 1.021 64 G CA 0.528 45.656 45.100 0.048 0.000 0.798 64 G HN 0.590 nan 8.290 nan 0.000 0.507 65 Q N -0.446 119.385 119.800 0.052 0.000 2.303 65 Q HA 0.763 5.102 4.340 -0.000 0.000 0.267 65 Q C -0.212 175.824 176.000 0.060 0.000 1.011 65 Q CA 0.463 56.297 55.803 0.052 0.000 0.740 65 Q CB 1.529 30.292 28.738 0.041 0.000 1.250 65 Q HN 1.227 nan 8.270 nan 0.000 0.458 66 A N 3.183 126.046 122.820 0.072 0.000 2.593 66 A HA 0.776 5.096 4.320 -0.000 0.000 0.290 66 A C -0.527 177.113 177.584 0.092 0.000 1.126 66 A CA -0.568 51.516 52.037 0.079 0.000 0.695 66 A CB 1.534 20.587 19.000 0.089 0.000 1.290 66 A HN 0.747 nan 8.150 nan 0.000 0.414 67 R N -0.543 120.012 120.500 0.092 0.000 2.507 67 R HA 0.388 4.728 4.340 -0.000 0.000 0.230 67 R C 0.713 177.088 176.300 0.125 0.000 0.897 67 R CA 0.670 56.832 56.100 0.105 0.000 1.006 67 R CB 1.525 31.878 30.300 0.088 0.000 1.341 67 R HN 1.044 nan 8.270 nan 0.000 0.604 68 G N -0.013 108.845 108.800 0.095 0.000 2.494 68 G HA2 0.401 4.361 3.960 -0.000 0.000 0.308 68 G HA3 0.401 4.361 3.960 -0.000 0.000 0.308 68 G C -2.008 172.925 174.900 0.055 0.000 1.263 68 G CA -0.292 44.865 45.100 0.096 0.000 0.840 68 G HN -0.054 nan 8.290 nan 0.000 0.479 69 V N -0.874 119.055 119.914 0.025 0.000 2.971 69 V HA 0.764 4.884 4.120 -0.000 0.000 0.309 69 V C -1.062 174.987 176.094 -0.075 0.000 1.130 69 V CA -0.789 61.510 62.300 -0.002 0.000 0.964 69 V CB 1.893 33.734 31.823 0.031 0.000 1.029 69 V HN 1.221 nan 8.190 nan 0.000 0.427 70 V N 6.739 126.586 119.914 -0.112 0.000 2.435 70 V HA 0.759 4.879 4.120 -0.000 0.000 0.290 70 V C -0.926 175.047 176.094 -0.202 0.000 1.030 70 V CA -0.032 62.120 62.300 -0.247 0.000 0.881 70 V CB 1.840 33.470 31.823 -0.323 0.000 0.983 70 V HN 0.736 nan 8.190 nan 0.000 0.445 71 V N 7.886 127.639 119.914 -0.269 0.000 2.443 71 V HA 0.496 4.616 4.120 -0.000 0.000 0.293 71 V C -0.517 175.472 176.094 -0.176 0.000 1.021 71 V CA -0.535 61.681 62.300 -0.139 0.000 0.848 71 V CB 1.517 33.291 31.823 -0.083 0.000 0.998 71 V HN 0.764 nan 8.190 nan 0.000 0.424 72 L N 4.271 125.452 121.223 -0.070 0.000 2.309 72 L HA 0.906 5.246 4.340 -0.000 0.000 0.282 72 L C 0.360 177.249 176.870 0.032 0.000 1.036 72 L CA -0.144 54.680 54.840 -0.026 0.000 0.806 72 L CB 1.639 43.662 42.059 -0.060 0.000 1.220 72 L HN 0.725 nan 8.230 nan 0.000 0.429 73 A N 2.025 124.863 122.820 0.030 0.000 2.365 73 A HA 0.844 5.164 4.320 -0.000 0.000 0.318 73 A C 0.223 177.833 177.584 0.043 0.000 1.091 73 A CA -0.619 51.442 52.037 0.039 0.000 0.763 73 A CB 1.000 20.015 19.000 0.025 0.000 1.248 73 A HN 0.741 nan 8.150 nan 0.000 0.442 74 R N -0.385 120.145 120.500 0.050 0.000 3.936 74 R HA -0.136 4.204 4.340 -0.000 0.000 0.366 74 R C -0.390 175.957 176.300 0.079 0.000 1.158 74 R CA 1.355 57.486 56.100 0.052 0.000 0.969 74 R CB -2.018 28.304 30.300 0.036 0.000 1.504 74 R HN 0.759 nan 8.270 nan 0.000 0.538 75 N N -0.934 117.838 118.700 0.119 0.000 2.578 75 N HA 0.476 5.216 4.740 -0.000 0.000 0.282 75 N C 0.118 175.757 175.510 0.215 0.000 1.119 75 N CA 0.339 53.496 53.050 0.178 0.000 0.948 75 N CB 1.601 40.249 38.487 0.268 0.000 1.546 75 N HN 0.062 nan 8.380 nan 0.000 0.525 76 A N 3.072 125.973 122.820 0.135 0.000 2.123 76 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 76 A C 0.839 178.466 177.584 0.072 0.000 1.152 76 A CA 0.703 52.803 52.037 0.105 0.000 0.728 76 A CB -0.461 18.579 19.000 0.066 0.000 0.814 76 A HN 0.829 nan 8.150 nan 0.000 0.464 77 N N -1.119 117.595 118.700 0.023 0.000 2.708 77 N HA -0.137 4.603 4.740 -0.000 0.000 0.255 77 N C -1.058 174.393 175.510 -0.098 0.000 1.046 77 N CA 0.924 53.875 53.050 -0.166 0.000 0.715 77 N CB -1.495 36.714 38.487 -0.464 0.000 0.895 77 N HN 0.206 nan 8.380 nan 0.000 0.545 78 V N 0.510 120.407 119.914 -0.029 0.000 2.656 78 V HA 0.811 4.931 4.120 -0.000 0.000 0.307 78 V C 1.016 177.136 176.094 0.044 0.000 1.051 78 V CA -0.388 61.924 62.300 0.020 0.000 0.893 78 V CB 1.392 33.245 31.823 0.050 0.000 0.999 78 V HN 0.762 nan 8.190 nan 0.000 0.426 79 A N 3.147 126.014 122.820 0.078 0.000 2.822 79 A HA -0.175 4.145 4.320 -0.000 0.000 0.287 79 A C 1.013 178.619 177.584 0.037 0.000 1.479 79 A CA 1.279 53.378 52.037 0.102 0.000 0.779 79 A CB -2.044 17.063 19.000 0.178 0.000 1.022 79 A HN 1.502 nan 8.150 nan 0.000 0.532 80 T N -2.462 112.086 114.554 -0.010 0.000 3.145 80 T HA 0.517 4.867 4.350 -0.000 0.000 0.255 80 T C 1.953 176.633 174.700 -0.033 0.000 1.039 80 T CA 1.022 63.103 62.100 -0.031 0.000 0.928 80 T CB -0.004 68.816 68.868 -0.080 0.000 1.029 80 T HN 2.501 nan 8.240 nan 0.000 0.554 81 G N 2.081 110.865 108.800 -0.027 0.000 2.601 81 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 81 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 81 G C 0.465 175.341 174.900 -0.040 0.000 1.289 81 G CA -0.001 45.081 45.100 -0.031 0.000 0.920 81 G HN 0.634 nan 8.290 nan 0.000 0.571 82 L N 0.340 121.542 121.223 -0.034 0.000 2.093 82 L HA 0.122 4.461 4.340 -0.000 0.000 0.208 82 L C 2.590 179.441 176.870 -0.032 0.000 1.085 82 L CA 2.964 57.785 54.840 -0.033 0.000 0.755 82 L CB -0.515 41.529 42.059 -0.025 0.000 0.904 82 L HN 0.854 nan 8.230 nan 0.000 0.435 83 E N -0.588 119.596 120.200 -0.027 0.000 2.118 83 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 83 E C 2.028 178.600 176.600 -0.046 0.000 0.992 83 E CA 1.197 57.582 56.400 -0.024 0.000 0.804 83 E CB -0.412 29.280 29.700 -0.014 0.000 0.741 83 E HN 0.638 nan 8.360 nan 0.000 0.458 84 G N 0.457 109.213 108.800 -0.073 0.000 2.403 84 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 84 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 84 G C 1.226 176.050 174.900 -0.125 0.000 1.154 84 G CA 0.662 45.681 45.100 -0.136 0.000 0.784 84 G HN 0.317 nan 8.290 nan 0.000 0.538 85 E N 0.816 120.968 120.200 -0.080 0.000 2.007 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 85 E C 2.341 178.916 176.600 -0.042 0.000 0.999 85 E CA 1.244 57.607 56.400 -0.061 0.000 0.811 85 E CB -0.241 29.429 29.700 -0.049 0.000 0.762 85 E HN 0.515 nan 8.360 nan 0.000 0.450 86 E N 0.857 121.039 120.200 -0.029 0.000 2.086 86 E HA -0.255 4.095 4.350 -0.000 0.000 0.205 86 E C 2.026 178.629 176.600 0.006 0.000 1.027 86 E CA 1.406 57.800 56.400 -0.009 0.000 0.830 86 E CB -0.225 29.473 29.700 -0.005 0.000 0.751 86 E HN 0.173 nan 8.360 nan 0.000 0.456 87 N N 0.372 119.070 118.700 -0.004 0.000 2.104 87 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 87 N C 1.616 177.181 175.510 0.093 0.000 1.024 87 N CA 1.393 54.471 53.050 0.046 0.000 0.853 87 N CB -0.467 38.014 38.487 -0.010 0.000 1.008 87 N HN 0.218 nan 8.380 nan 0.000 0.424 88 A N 1.787 124.610 122.820 0.006 0.000 1.835 88 A HA -0.114 4.205 4.320 -0.000 0.000 0.215 88 A C 2.163 179.785 177.584 0.062 0.000 1.199 88 A CA 1.231 53.294 52.037 0.044 0.000 0.615 88 A CB -0.517 18.469 19.000 -0.024 0.000 0.838 88 A HN 0.206 nan 8.150 nan 0.000 0.444 89 R N -0.453 120.063 120.500 0.026 0.000 2.119 89 R HA -0.234 4.105 4.340 -0.000 0.000 0.246 89 R C 2.241 178.564 176.300 0.039 0.000 1.146 89 R CA 1.814 57.928 56.100 0.023 0.000 0.962 89 R CB -0.468 29.837 30.300 0.009 0.000 0.863 89 R HN 0.849 nan 8.270 nan 0.000 0.442 90 E N 0.561 120.793 120.200 0.054 0.000 2.076 90 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 90 E C 1.923 178.568 176.600 0.074 0.000 0.979 90 E CA 0.796 57.229 56.400 0.055 0.000 0.807 90 E CB 0.254 29.991 29.700 0.061 0.000 0.761 90 E HN 0.085 nan 8.360 nan 0.000 0.454 91 V N 1.722 121.709 119.914 0.122 0.000 2.453 91 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 91 V C 2.636 178.796 176.094 0.111 0.000 1.048 91 V CA 1.750 64.143 62.300 0.155 0.000 1.049 91 V CB -0.594 31.386 31.823 0.261 0.000 0.672 91 V HN 0.279 nan 8.190 nan 0.000 0.457 92 R N 0.619 121.169 120.500 0.083 0.000 2.119 92 R HA -0.110 4.230 4.340 -0.000 0.000 0.222 92 R C 2.240 178.555 176.300 0.024 0.000 1.088 92 R CA 1.736 57.862 56.100 0.043 0.000 0.984 92 R CB -0.165 30.155 30.300 0.034 0.000 0.884 92 R HN 0.604 nan 8.270 nan 0.000 0.447 93 E N 0.657 120.872 120.200 0.026 0.000 2.028 93 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 93 E C 1.944 178.549 176.600 0.008 0.000 0.988 93 E CA 1.344 57.753 56.400 0.014 0.000 0.799 93 E CB -0.817 28.892 29.700 0.015 0.000 0.755 93 E HN 0.584 nan 8.360 nan 0.000 0.447 94 A N 0.434 123.263 122.820 0.015 0.000 1.972 94 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 94 A C 2.681 180.253 177.584 -0.018 0.000 1.169 94 A CA 1.841 53.877 52.037 -0.002 0.000 0.635 94 A CB -0.439 18.561 19.000 -0.001 0.000 0.810 94 A HN 0.489 nan 8.150 nan 0.000 0.446 95 V N -0.375 119.537 119.914 -0.003 0.000 2.379 95 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 95 V C 2.969 179.019 176.094 -0.073 0.000 1.044 95 V CA 1.620 63.894 62.300 -0.043 0.000 1.036 95 V CB -1.438 30.363 31.823 -0.038 0.000 0.664 95 V HN 0.558 nan 8.190 nan 0.000 0.453 96 A N 0.640 123.436 122.820 -0.039 0.000 1.908 96 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 96 A C 2.561 180.135 177.584 -0.017 0.000 1.181 96 A CA 2.795 54.816 52.037 -0.026 0.000 0.627 96 A CB -0.737 18.261 19.000 -0.003 0.000 0.818 96 A HN 0.523 nan 8.150 nan 0.000 0.445 97 R N -0.752 119.740 120.500 -0.014 0.000 2.075 97 R HA 0.215 4.555 4.340 -0.000 0.000 0.232 97 R C 2.545 178.839 176.300 -0.010 0.000 1.126 97 R CA 2.075 58.172 56.100 -0.004 0.000 0.963 97 R CB -1.672 28.623 30.300 -0.008 0.000 0.858 97 R HN 0.917 nan 8.270 nan 0.000 0.435 98 A N 0.782 123.576 122.820 -0.043 0.000 1.933 98 A HA 0.109 4.428 4.320 -0.000 0.000 0.218 98 A C 2.231 179.785 177.584 -0.050 0.000 1.175 98 A CA 1.386 53.387 52.037 -0.060 0.000 0.628 98 A CB -0.146 18.783 19.000 -0.117 0.000 0.814 98 A HN 0.439 nan 8.150 nan 0.000 0.444 99 L N -0.833 120.331 121.223 -0.098 0.000 2.592 99 L HA 0.259 4.599 4.340 -0.000 0.000 0.227 99 L C 1.355 178.391 176.870 0.277 0.000 1.127 99 L CA 0.346 55.142 54.840 -0.073 0.000 0.884 99 L CB -0.309 41.397 42.059 -0.587 0.000 1.065 99 L HN 0.504 nan 8.230 nan 0.000 0.457 100 G N 1.414 110.303 108.800 0.149 0.000 2.314 100 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.292 100 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.292 100 G C -0.230 174.759 174.900 0.149 0.000 1.059 100 G CA 0.524 45.711 45.100 0.145 0.000 0.982 100 G HN 0.311 nan 8.290 nan 0.000 0.505 101 L N -2.519 118.767 121.223 0.105 0.000 2.256 101 L HA 0.978 5.318 4.340 -0.000 0.000 0.261 101 L C -2.228 174.671 176.870 0.049 0.000 1.022 101 L CA -3.043 51.849 54.840 0.087 0.000 0.828 101 L CB 0.567 42.688 42.059 0.102 0.000 1.374 101 L HN -0.088 nan 8.230 nan 0.000 0.436 102 P HA 0.169 nan 4.420 nan 0.000 0.278 102 P C 0.188 177.502 177.300 0.024 0.000 1.238 102 P CA -0.421 62.697 63.100 0.030 0.000 0.794 102 P CB 1.022 32.740 31.700 0.029 0.000 0.955 103 E N 2.218 122.429 120.200 0.018 0.000 2.070 103 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 103 E C 1.851 178.460 176.600 0.015 0.000 1.004 103 E CA 1.694 58.102 56.400 0.013 0.000 0.805 103 E CB -0.827 28.879 29.700 0.010 0.000 0.744 103 E HN 0.682 nan 8.360 nan 0.000 0.451 104 G N -0.172 108.638 108.800 0.016 0.000 2.708 104 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.210 104 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.210 104 G C 0.925 175.841 174.900 0.027 0.000 1.141 104 G CA 0.235 45.346 45.100 0.018 0.000 0.788 104 G HN 0.302 nan 8.290 nan 0.000 0.531 105 E N -1.096 119.122 120.200 0.031 0.000 2.501 105 E HA 0.233 4.583 4.350 -0.000 0.000 0.201 105 E C 0.080 176.704 176.600 0.040 0.000 1.016 105 E CA -0.381 56.044 56.400 0.041 0.000 0.920 105 E CB 0.328 30.055 29.700 0.046 0.000 1.023 105 E HN 0.298 nan 8.360 nan 0.000 0.474 106 M N 1.746 121.363 119.600 0.027 0.000 2.190 106 M HA 0.323 4.803 4.480 -0.000 0.000 0.312 106 M C -1.536 174.777 176.300 0.022 0.000 0.990 106 M CA -0.655 54.656 55.300 0.018 0.000 0.927 106 M CB 0.807 33.404 32.600 -0.005 0.000 1.571 106 M HN -0.174 nan 8.290 nan 0.000 0.427 107 L N 4.735 125.978 121.223 0.034 0.000 2.416 107 L HA 0.697 5.037 4.340 -0.000 0.000 0.263 107 L C -0.407 176.480 176.870 0.028 0.000 1.065 107 L CA -1.123 53.744 54.840 0.044 0.000 0.798 107 L CB 1.350 43.462 42.059 0.088 0.000 1.267 107 L HN 0.837 nan 8.230 nan 0.000 0.467 108 I N 0.193 120.784 120.570 0.036 0.000 2.656 108 I HA 0.707 4.877 4.170 -0.000 0.000 0.292 108 I C -1.247 174.902 176.117 0.053 0.000 1.144 108 I CA -0.206 61.113 61.300 0.031 0.000 1.038 108 I CB 1.907 39.932 38.000 0.042 0.000 1.244 108 I HN 0.691 nan 8.210 nan 0.000 0.420 109 A N 4.546 127.395 122.820 0.048 0.000 2.435 109 A HA 0.872 5.192 4.320 -0.000 0.000 0.304 109 A C -1.132 176.498 177.584 0.076 0.000 1.064 109 A CA -0.541 51.537 52.037 0.068 0.000 0.727 109 A CB 1.965 21.005 19.000 0.066 0.000 1.284 109 A HN 0.587 nan 8.150 nan 0.000 0.415 110 S N 0.057 115.816 115.700 0.099 0.000 2.677 110 S HA 0.717 5.186 4.470 -0.000 0.000 0.283 110 S C -0.762 173.902 174.600 0.107 0.000 1.159 110 S CA -0.234 58.049 58.200 0.138 0.000 1.001 110 S CB 1.490 64.834 63.200 0.239 0.000 1.032 110 S HN 1.030 nan 8.310 nan 0.000 0.487 111 T N 2.616 117.225 114.554 0.093 0.000 2.916 111 T HA 0.893 5.243 4.350 -0.000 0.000 0.292 111 T C 0.136 174.880 174.700 0.073 0.000 1.055 111 T CA 0.780 62.923 62.100 0.071 0.000 1.009 111 T CB 1.190 70.089 68.868 0.051 0.000 1.118 111 T HN 1.361 nan 8.240 nan 0.000 0.497 112 G N 1.094 109.929 108.800 0.059 0.000 2.306 112 G HA2 0.040 3.999 3.960 -0.000 0.000 0.262 112 G HA3 0.040 3.999 3.960 -0.000 0.000 0.262 112 G C -0.877 174.053 174.900 0.051 0.000 1.263 112 G CA -0.367 44.766 45.100 0.055 0.000 1.088 112 G HN 1.022 nan 8.290 nan 0.000 0.489 113 V N 1.204 121.148 119.914 0.051 0.000 2.694 113 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 113 V C 1.283 177.402 176.094 0.042 0.000 1.054 113 V CA 0.523 62.847 62.300 0.041 0.000 1.161 113 V CB 0.323 32.172 31.823 0.042 0.000 0.916 113 V HN 0.586 nan 8.190 nan 0.000 0.490 114 I N 3.150 123.735 120.570 0.025 0.000 2.577 114 I HA 0.538 4.707 4.170 -0.000 0.000 0.300 114 I C 1.439 177.568 176.117 0.020 0.000 0.990 114 I CA 0.480 61.793 61.300 0.021 0.000 1.283 114 I CB 1.188 39.191 38.000 0.005 0.000 1.411 114 I HN 0.871 nan 8.210 nan 0.000 0.515 115 G N 2.607 111.422 108.800 0.024 0.000 2.175 115 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 115 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 115 G C 0.290 175.202 174.900 0.021 0.000 0.979 115 G CA 0.579 45.693 45.100 0.024 0.000 0.663 115 G HN 0.949 nan 8.290 nan 0.000 0.533 116 R N 0.156 120.672 120.500 0.025 0.000 2.445 116 R HA 0.763 5.102 4.340 -0.000 0.000 0.308 116 R C 0.270 176.592 176.300 0.036 0.000 0.961 116 R CA -0.534 55.587 56.100 0.035 0.000 0.862 116 R CB 0.606 30.935 30.300 0.048 0.000 1.144 116 R HN 0.415 nan 8.270 nan 0.000 0.447 117 Q N 1.735 121.556 119.800 0.035 0.000 2.352 117 Q HA 0.161 4.501 4.340 -0.000 0.000 0.260 117 Q C -0.412 175.667 176.000 0.131 0.000 0.976 117 Q CA -0.187 55.637 55.803 0.034 0.000 0.881 117 Q CB 0.506 29.259 28.738 0.026 0.000 1.235 117 Q HN 0.631 nan 8.270 nan 0.000 0.419 118 Y N 2.601 122.920 120.300 0.032 0.000 2.757 118 Y HA -0.062 4.487 4.550 -0.000 0.000 0.344 118 Y C -1.401 174.516 175.900 0.029 0.000 1.263 118 Y CA -1.540 56.582 58.100 0.037 0.000 1.493 118 Y CB -0.506 37.983 38.460 0.047 0.000 1.342 118 Y HN 0.387 nan 8.280 nan 0.000 0.627 119 P HA 0.059 nan 4.420 nan 0.000 0.247 119 P C 0.333 177.665 177.300 0.054 0.000 1.756 119 P CA -0.007 63.139 63.100 0.076 0.000 1.117 119 P CB 0.271 31.990 31.700 0.032 0.000 1.869 120 M N 1.808 121.456 119.600 0.081 0.000 2.156 120 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 120 M C 2.394 178.709 176.300 0.024 0.000 1.067 120 M CA 1.955 57.295 55.300 0.068 0.000 1.131 120 M CB -1.868 30.784 32.600 0.086 0.000 1.368 120 M HN 0.326 nan 8.290 nan 0.000 0.416 121 E N 0.378 120.589 120.200 0.018 0.000 2.070 121 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 121 E C 2.238 178.830 176.600 -0.014 0.000 1.004 121 E CA 2.145 58.547 56.400 0.003 0.000 0.805 121 E CB -1.218 28.485 29.700 0.004 0.000 0.744 121 E HN 0.506 nan 8.360 nan 0.000 0.451 122 S N -0.329 115.359 115.700 -0.019 0.000 2.359 122 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 122 S C 2.148 176.712 174.600 -0.060 0.000 1.038 122 S CA 1.507 59.683 58.200 -0.039 0.000 1.051 122 S CB -0.456 62.717 63.200 -0.046 0.000 0.944 122 S HN 0.546 nan 8.310 nan 0.000 0.433 123 I N 1.245 121.772 120.570 -0.071 0.000 2.226 123 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 123 I C 2.734 178.787 176.117 -0.107 0.000 1.100 123 I CA 1.271 62.499 61.300 -0.121 0.000 1.374 123 I CB -0.374 37.566 38.000 -0.101 0.000 1.057 123 I HN 0.301 nan 8.210 nan 0.000 0.413 124 R N 0.780 121.247 120.500 -0.055 0.000 2.073 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 124 R C 2.513 178.774 176.300 -0.066 0.000 1.134 124 R CA 1.763 57.831 56.100 -0.052 0.000 0.952 124 R CB -0.988 29.299 30.300 -0.022 0.000 0.850 124 R HN 0.455 nan 8.270 nan 0.000 0.433 125 E N 1.444 121.618 120.200 -0.043 0.000 2.097 125 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 125 E C 1.729 178.309 176.600 -0.034 0.000 1.000 125 E CA 2.033 58.413 56.400 -0.032 0.000 0.804 125 E CB -1.027 28.663 29.700 -0.017 0.000 0.740 125 E HN 0.629 nan 8.360 nan 0.000 0.454 126 H N -0.156 118.818 119.070 -0.161 0.000 2.363 126 H HA 0.178 4.734 4.556 -0.000 0.000 0.301 126 H C 2.125 177.324 175.328 -0.215 0.000 1.074 126 H CA 1.384 57.308 56.048 -0.205 0.000 1.354 126 H CB -0.309 29.250 29.762 -0.337 0.000 1.397 126 H HN 0.319 nan 8.280 nan 0.000 0.516 127 L N 0.297 121.247 121.223 -0.456 0.000 2.079 127 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 127 L C 2.854 179.565 176.870 -0.265 0.000 1.081 127 L CA 1.821 56.415 54.840 -0.411 0.000 0.752 127 L CB -0.724 41.204 42.059 -0.217 0.000 0.896 127 L HN 0.521 nan 8.230 nan 0.000 0.433 128 K N -0.246 120.051 120.400 -0.172 0.000 2.286 128 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 128 K C 1.873 178.410 176.600 -0.105 0.000 1.045 128 K CA 2.007 58.232 56.287 -0.104 0.000 0.935 128 K CB -1.480 30.983 32.500 -0.062 0.000 0.737 128 K HN 0.641 nan 8.250 nan 0.000 0.460 129 T N -2.561 111.902 114.554 -0.152 0.000 3.022 129 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 129 T C 0.670 175.299 174.700 -0.118 0.000 1.060 129 T CA -0.128 61.914 62.100 -0.097 0.000 1.013 129 T CB -0.146 68.707 68.868 -0.024 0.000 0.982 129 T HN 0.202 nan 8.240 nan 0.000 0.508 130 L N 2.982 124.052 121.223 -0.254 0.000 2.559 130 L HA 0.525 4.865 4.340 -0.000 0.000 0.274 130 L C 0.106 176.904 176.870 -0.121 0.000 1.205 130 L CA 0.772 55.467 54.840 -0.243 0.000 0.907 130 L CB -0.767 41.065 42.059 -0.379 0.000 1.153 130 L HN 0.551 nan 8.230 nan 0.000 0.490 131 E N 4.043 124.215 120.200 -0.046 0.000 2.390 131 E HA 0.335 4.684 4.350 -0.000 0.000 0.277 131 E C -1.413 175.216 176.600 0.048 0.000 0.939 131 E CA -0.736 55.676 56.400 0.021 0.000 0.769 131 E CB 0.326 30.073 29.700 0.078 0.000 1.251 131 E HN 0.609 nan 8.360 nan 0.000 0.450 132 W N 2.087 123.398 121.300 0.017 0.000 2.385 132 W HA 0.340 4.999 4.660 -0.001 0.000 0.336 132 W C -1.826 174.719 176.519 0.043 0.000 1.351 132 W CA 0.039 57.398 57.345 0.023 0.000 1.295 132 W CB 0.025 29.490 29.460 0.007 0.000 1.239 132 W HN 0.463 nan 8.180 nan 0.000 0.565 133 P HA 0.104 nan 4.420 nan 0.000 0.268 133 P C -0.544 176.870 177.300 0.190 0.000 1.208 133 P CA -0.110 63.105 63.100 0.191 0.000 0.777 133 P CB 0.555 32.342 31.700 0.145 0.000 0.875 134 A N 2.338 125.232 122.820 0.123 0.000 2.401 134 A HA 0.571 4.891 4.320 -0.000 0.000 0.259 134 A C 0.741 178.373 177.584 0.079 0.000 1.103 134 A CA 0.521 52.612 52.037 0.090 0.000 0.789 134 A CB -0.864 18.174 19.000 0.062 0.000 1.035 134 A HN 0.865 nan 8.150 nan 0.000 0.491 135 G N 1.514 110.355 108.800 0.068 0.000 2.755 135 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 135 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 135 G C -0.446 174.498 174.900 0.074 0.000 1.427 135 G CA 0.045 45.180 45.100 0.057 0.000 0.873 135 G HN 0.985 nan 8.290 nan 0.000 0.580 136 E N -0.364 119.878 120.200 0.070 0.000 2.254 136 E HA 0.651 5.001 4.350 -0.000 0.000 0.258 136 E C 0.886 177.527 176.600 0.068 0.000 1.033 136 E CA 0.200 56.653 56.400 0.088 0.000 0.893 136 E CB 1.326 31.087 29.700 0.103 0.000 1.204 136 E HN 2.209 nan 8.360 nan 0.000 0.425 137 G N -0.915 107.930 108.800 0.076 0.000 2.855 137 G HA2 0.068 4.028 3.960 -0.000 0.000 0.352 137 G HA3 0.068 4.028 3.960 -0.000 0.000 0.352 137 G C 0.438 175.258 174.900 -0.134 0.000 1.415 137 G CA -0.140 44.975 45.100 0.024 0.000 0.871 137 G HN 1.208 nan 8.290 nan 0.000 0.543 138 G N -2.632 106.091 108.800 -0.128 0.000 2.157 138 G HA2 0.154 4.114 3.960 -0.000 0.000 0.114 138 G HA3 0.154 4.114 3.960 -0.000 0.000 0.114 138 G C 0.705 175.501 174.900 -0.172 0.000 1.041 138 G CA 0.500 45.524 45.100 -0.126 0.000 0.714 138 G HN 1.294 nan 8.290 nan 0.000 0.492 139 F N 1.091 121.052 119.950 0.019 0.000 2.171 139 F HA 0.040 4.567 4.527 -0.001 0.000 0.300 139 F C 2.818 178.615 175.800 -0.004 0.000 1.090 139 F CA 2.451 60.452 58.000 0.001 0.000 1.293 139 F CB -0.636 38.356 39.000 -0.014 0.000 1.013 139 F HN 0.354 nan 8.300 nan 0.000 0.486 140 D N 0.878 121.375 120.400 0.161 0.000 2.126 140 D HA -0.262 4.377 4.640 -0.000 0.000 0.190 140 D C 2.095 178.428 176.300 0.055 0.000 1.001 140 D CA 2.156 56.208 54.000 0.087 0.000 0.841 140 D CB -0.975 39.859 40.800 0.058 0.000 0.949 140 D HN 0.483 nan 8.370 nan 0.000 0.446 141 R N -0.365 120.151 120.500 0.027 0.000 2.200 141 R HA 0.460 4.800 4.340 -0.000 0.000 0.208 141 R C 2.641 178.941 176.300 -0.001 0.000 1.033 141 R CA 1.138 57.239 56.100 0.002 0.000 1.000 141 R CB -0.140 30.149 30.300 -0.019 0.000 0.906 141 R HN 0.358 nan 8.270 nan 0.000 0.462 142 A N 2.129 124.950 122.820 0.002 0.000 1.865 142 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 142 A C 2.563 180.174 177.584 0.045 0.000 1.191 142 A CA 1.842 53.890 52.037 0.019 0.000 0.623 142 A CB -0.911 18.113 19.000 0.040 0.000 0.826 142 A HN 0.515 nan 8.150 nan 0.000 0.444 143 A N -0.238 122.626 122.820 0.073 0.000 1.978 143 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 143 A C 2.226 179.827 177.584 0.030 0.000 1.170 143 A CA 1.602 53.672 52.037 0.054 0.000 0.636 143 A CB -0.454 18.581 19.000 0.057 0.000 0.810 143 A HN 0.610 nan 8.150 nan 0.000 0.448 144 R N -0.625 119.890 120.500 0.024 0.000 2.119 144 R HA 0.097 4.437 4.340 -0.000 0.000 0.222 144 R C 2.398 178.702 176.300 0.008 0.000 1.088 144 R CA 0.948 57.055 56.100 0.013 0.000 0.984 144 R CB -0.412 29.892 30.300 0.008 0.000 0.884 144 R HN 0.461 nan 8.270 nan 0.000 0.447 145 A N 2.148 124.971 122.820 0.006 0.000 1.969 145 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 145 A C 2.194 179.782 177.584 0.007 0.000 1.169 145 A CA 1.287 53.326 52.037 0.003 0.000 0.635 145 A CB -0.528 18.470 19.000 -0.002 0.000 0.810 145 A HN 0.476 nan 8.150 nan 0.000 0.445 146 I N -3.431 117.145 120.570 0.010 0.000 3.226 146 I HA 0.146 4.316 4.170 -0.000 0.000 0.277 146 I C 0.684 176.809 176.117 0.015 0.000 1.243 146 I CA -0.096 61.211 61.300 0.011 0.000 1.459 146 I CB -0.269 37.740 38.000 0.015 0.000 1.093 146 I HN 0.106 nan 8.210 nan 0.000 0.453 147 M N 2.528 122.136 119.600 0.014 0.000 2.245 147 M HA 0.053 4.532 4.480 -0.000 0.000 0.335 147 M C 1.213 177.522 176.300 0.014 0.000 1.155 147 M CA 0.998 56.306 55.300 0.013 0.000 1.055 147 M CB 0.442 33.048 32.600 0.010 0.000 1.670 147 M HN 0.454 nan 8.290 nan 0.000 0.447 148 T N -2.789 111.774 114.554 0.015 0.000 3.330 148 T HA 0.066 4.415 4.350 -0.000 0.000 0.185 148 T C 1.325 176.033 174.700 0.012 0.000 0.874 148 T CA 0.451 62.560 62.100 0.016 0.000 1.268 148 T CB -0.417 68.463 68.868 0.021 0.000 1.866 148 T HN 0.712 nan 8.240 nan 0.000 0.395 149 T N 0.822 115.383 114.554 0.011 0.000 3.317 149 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 149 T C -0.422 174.282 174.700 0.006 0.000 1.106 149 T CA -0.405 61.700 62.100 0.008 0.000 0.986 149 T CB -1.170 67.702 68.868 0.007 0.000 1.010 149 T HN 0.420 nan 8.240 nan 0.000 0.560 150 D N 2.029 122.433 120.400 0.007 0.000 2.357 150 D HA 0.293 4.933 4.640 -0.000 0.000 0.242 150 D C 1.432 177.735 176.300 0.004 0.000 1.153 150 D CA 0.213 54.216 54.000 0.005 0.000 0.918 150 D CB 1.035 41.839 40.800 0.005 0.000 1.181 150 D HN 0.348 nan 8.370 nan 0.000 0.435 151 T N -3.584 110.972 114.554 0.003 0.000 2.985 151 T HA 0.334 4.684 4.350 -0.000 0.000 0.254 151 T C 0.808 175.509 174.700 0.002 0.000 1.021 151 T CA -0.196 61.906 62.100 0.002 0.000 0.957 151 T CB 0.037 68.906 68.868 0.001 0.000 1.047 151 T HN 0.482 nan 8.240 nan 0.000 0.511 152 R N 1.536 122.038 120.500 0.002 0.000 2.575 152 R HA 0.828 5.168 4.340 -0.000 0.000 0.293 152 R C -3.564 172.738 176.300 0.004 0.000 0.983 152 R CA -2.092 54.010 56.100 0.002 0.000 0.887 152 R CB 0.155 30.455 30.300 0.001 0.000 1.184 152 R HN 0.264 nan 8.270 nan 0.000 0.445 153 P HA 0.427 nan 4.420 nan 0.000 0.279 153 P C -1.174 176.130 177.300 0.006 0.000 1.252 153 P CA -0.533 62.572 63.100 0.009 0.000 0.811 153 P CB 0.825 32.534 31.700 0.014 0.000 1.035 154 K N 1.096 121.499 120.400 0.006 0.000 2.579 154 K HA 0.420 4.740 4.320 -0.000 0.000 0.250 154 K C -0.773 175.823 176.600 -0.006 0.000 0.952 154 K CA -0.446 55.840 56.287 -0.003 0.000 0.857 154 K CB 1.984 34.480 32.500 -0.007 0.000 1.123 154 K HN 0.451 nan 8.250 nan 0.000 0.433 155 E N 2.654 122.847 120.200 -0.012 0.000 2.331 155 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 155 E C -1.859 174.717 176.600 -0.040 0.000 0.895 155 E CA -0.909 55.477 56.400 -0.023 0.000 0.753 155 E CB 2.395 32.099 29.700 0.005 0.000 1.216 155 E HN 0.226 nan 8.360 nan 0.000 0.434 156 V N 1.702 121.573 119.914 -0.072 0.000 2.932 156 V HA 0.857 4.977 4.120 -0.000 0.000 0.307 156 V C -1.227 174.808 176.094 -0.098 0.000 1.147 156 V CA -0.141 62.117 62.300 -0.070 0.000 0.951 156 V CB 1.912 33.697 31.823 -0.064 0.000 1.031 156 V HN 0.833 nan 8.190 nan 0.000 0.426 157 R N 3.527 123.981 120.500 -0.077 0.000 2.502 157 R HA 0.886 5.226 4.340 -0.000 0.000 0.300 157 R C -1.881 174.381 176.300 -0.063 0.000 0.984 157 R CA -0.303 55.745 56.100 -0.086 0.000 0.882 157 R CB 1.622 31.885 30.300 -0.062 0.000 1.180 157 R HN 0.743 nan 8.270 nan 0.000 0.444 158 V N 1.405 121.277 119.914 -0.069 0.000 2.604 158 V HA 0.839 4.959 4.120 -0.000 0.000 0.305 158 V C 0.526 176.597 176.094 -0.038 0.000 1.043 158 V CA -0.254 62.018 62.300 -0.048 0.000 0.888 158 V CB 1.867 33.662 31.823 -0.047 0.000 0.995 158 V HN 1.252 nan 8.190 nan 0.000 0.429 159 S N 3.768 119.454 115.700 -0.024 0.000 2.489 159 S HA 0.700 5.170 4.470 -0.000 0.000 0.277 159 S C -0.553 174.040 174.600 -0.012 0.000 1.230 159 S CA -0.432 57.760 58.200 -0.013 0.000 1.053 159 S CB 0.845 64.042 63.200 -0.005 0.000 0.955 159 S HN 0.565 nan 8.310 nan 0.000 0.488 160 V N 2.392 122.301 119.914 -0.009 0.000 2.419 160 V HA 0.649 4.769 4.120 -0.000 0.000 0.287 160 V C 0.998 177.091 176.094 -0.000 0.000 1.017 160 V CA 0.154 62.450 62.300 -0.007 0.000 0.844 160 V CB 0.452 32.270 31.823 -0.010 0.000 1.011 160 V HN 1.693 nan 8.190 nan 0.000 0.429 161 G N 3.452 112.253 108.800 0.001 0.000 2.305 161 G HA2 0.039 3.999 3.960 -0.000 0.000 0.287 161 G HA3 0.039 3.999 3.960 -0.000 0.000 0.287 161 G C 1.253 176.157 174.900 0.008 0.000 1.036 161 G CA 0.938 46.040 45.100 0.004 0.000 0.887 161 G HN 2.304 nan 8.290 nan 0.000 0.505 162 G N -2.242 106.563 108.800 0.009 0.000 2.234 162 G HA2 0.155 4.114 3.960 -0.000 0.000 0.260 162 G HA3 0.155 4.114 3.960 -0.000 0.000 0.260 162 G C 0.783 175.694 174.900 0.019 0.000 0.987 162 G CA 1.342 46.450 45.100 0.013 0.000 0.625 162 G HN 2.332 nan 8.290 nan 0.000 0.532 163 A N -0.454 122.377 122.820 0.018 0.000 2.294 163 A HA 0.883 5.203 4.320 -0.000 0.000 0.330 163 A C 0.270 177.863 177.584 0.016 0.000 1.133 163 A CA 0.663 52.716 52.037 0.027 0.000 0.836 163 A CB 1.170 20.187 19.000 0.028 0.000 1.190 163 A HN 0.720 nan 8.150 nan 0.000 0.492 164 T N 0.763 115.329 114.554 0.021 0.000 2.888 164 T HA 0.577 4.927 4.350 -0.000 0.000 0.284 164 T C -0.952 173.724 174.700 -0.040 0.000 1.017 164 T CA -0.204 61.894 62.100 -0.004 0.000 1.022 164 T CB 1.205 70.082 68.868 0.014 0.000 1.013 164 T HN 0.649 nan 8.240 nan 0.000 0.465 165 L N 3.007 124.182 121.223 -0.081 0.000 2.406 165 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 165 L C -1.356 175.395 176.870 -0.199 0.000 0.980 165 L CA -0.518 54.239 54.840 -0.139 0.000 0.831 165 L CB 1.473 43.468 42.059 -0.107 0.000 1.253 165 L HN 0.474 nan 8.230 nan 0.000 0.406 166 V N 3.889 123.600 119.914 -0.339 0.000 2.581 166 V HA 0.921 5.040 4.120 -0.000 0.000 0.303 166 V C 0.410 176.245 176.094 -0.432 0.000 1.041 166 V CA -0.146 61.907 62.300 -0.410 0.000 0.907 166 V CB 1.799 33.278 31.823 -0.575 0.000 0.994 166 V HN 0.895 nan 8.190 nan 0.000 0.442 167 G N 3.601 112.220 108.800 -0.302 0.000 2.519 167 G HA2 0.812 4.771 3.960 -0.000 0.000 0.307 167 G HA3 0.812 4.771 3.960 -0.000 0.000 0.307 167 G C -1.167 173.627 174.900 -0.176 0.000 1.266 167 G CA -0.631 44.323 45.100 -0.242 0.000 0.970 167 G HN 0.904 nan 8.290 nan 0.000 0.481 168 I N -1.234 119.262 120.570 -0.123 0.000 2.730 168 I HA 0.947 5.117 4.170 -0.000 0.000 0.298 168 I C -0.379 175.719 176.117 -0.032 0.000 1.089 168 I CA -1.253 60.020 61.300 -0.045 0.000 1.041 168 I CB 2.342 40.360 38.000 0.030 0.000 1.235 168 I HN 0.830 nan 8.210 nan 0.000 0.423 169 A N 4.643 127.453 122.820 -0.017 0.000 2.602 169 A HA 0.864 5.183 4.320 -0.000 0.000 0.290 169 A C -1.544 176.038 177.584 -0.003 0.000 1.114 169 A CA -0.672 51.356 52.037 -0.014 0.000 0.683 169 A CB 2.225 21.212 19.000 -0.023 0.000 1.281 169 A HN 0.844 nan 8.150 nan 0.000 0.416 170 K N 0.283 120.682 120.400 -0.001 0.000 2.557 170 K HA 0.615 4.935 4.320 -0.000 0.000 0.261 170 K C -0.848 175.755 176.600 0.005 0.000 0.932 170 K CA 0.344 56.634 56.287 0.005 0.000 0.829 170 K CB 1.800 34.306 32.500 0.011 0.000 1.358 170 K HN 2.639 nan 8.250 nan 0.000 0.430 171 G N 1.103 109.907 108.800 0.006 0.000 2.760 171 G HA2 0.100 4.060 3.960 -0.000 0.000 0.540 171 G HA3 0.100 4.060 3.960 -0.000 0.000 0.540 171 G C -0.452 174.450 174.900 0.004 0.000 1.476 171 G CA -0.210 44.895 45.100 0.007 0.000 0.949 171 G HN 1.050 nan 8.290 nan 0.000 0.633 172 V N -0.489 119.428 119.914 0.004 0.000 3.329 172 V HA 0.815 4.935 4.120 -0.000 0.000 0.317 172 V C 0.758 176.853 176.094 0.002 0.000 1.495 172 V CA 0.669 62.970 62.300 0.002 0.000 1.105 172 V CB 0.536 32.361 31.823 0.002 0.000 0.985 172 V HN 2.345 nan 8.190 nan 0.000 0.475 173 G N -0.232 108.570 108.800 0.003 0.000 2.655 173 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 173 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 173 G C -0.430 174.472 174.900 0.003 0.000 1.485 173 G CA -0.252 44.849 45.100 0.002 0.000 0.869 173 G HN 1.162 nan 8.290 nan 0.000 0.540 174 M N 0.179 119.779 119.600 0.001 0.000 2.297 174 M HA -0.152 4.328 4.480 -0.000 0.000 0.200 174 M C -1.522 174.782 176.300 0.005 0.000 0.414 174 M CA 0.503 55.804 55.300 0.001 0.000 0.449 174 M CB -0.998 31.604 32.600 0.003 0.000 1.436 174 M HN 0.709 nan 8.290 nan 0.000 0.912 175 L N 1.875 123.100 121.223 0.003 0.000 2.442 175 L HA 0.560 4.900 4.340 -0.000 0.000 0.261 175 L C -0.542 176.330 176.870 0.003 0.000 1.000 175 L CA 0.041 54.883 54.840 0.004 0.000 0.882 175 L CB 1.334 43.395 42.059 0.003 0.000 1.207 175 L HN 0.405 nan 8.230 nan 0.000 0.443 176 E N 4.942 125.145 120.200 0.005 0.000 2.874 176 E HA 0.383 4.733 4.350 -0.000 0.000 0.320 176 E C -2.509 174.095 176.600 0.006 0.000 1.141 176 E CA -1.219 55.183 56.400 0.003 0.000 0.774 176 E CB 0.846 30.547 29.700 0.003 0.000 1.542 176 E HN 0.359 nan 8.360 nan 0.000 0.380 177 P HA 0.235 nan 4.420 nan 0.000 0.271 177 P C -0.915 176.389 177.300 0.006 0.000 1.216 177 P CA -0.130 62.974 63.100 0.007 0.000 0.776 177 P CB 0.694 32.393 31.700 -0.001 0.000 0.881 178 D N 1.929 122.337 120.400 0.013 0.000 2.846 178 D HA 0.231 4.871 4.640 -0.000 0.000 0.279 178 D C -0.944 175.369 176.300 0.021 0.000 1.222 178 D CA -0.183 53.825 54.000 0.013 0.000 0.769 178 D CB -0.254 40.556 40.800 0.017 0.000 1.299 178 D HN 0.150 nan 8.370 nan 0.000 0.537 179 M N 1.271 120.877 119.600 0.010 0.000 2.367 179 M HA 0.816 5.295 4.480 -0.000 0.000 0.339 179 M C -0.001 176.305 176.300 0.010 0.000 1.177 179 M CA -0.551 54.759 55.300 0.017 0.000 1.068 179 M CB 2.111 34.698 32.600 -0.021 0.000 1.602 179 M HN 0.292 nan 8.290 nan 0.000 0.457 180 A N 0.000 122.847 122.820 0.045 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.064 52.037 0.044 0.000 0.836 180 A CB 0.000 19.028 19.000 0.046 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486