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 1nfd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DSGVVQSPRH IIKEKGGRSV LTcIPISGHS NVVWYQQTLG KELKFLIQHY DATA SEQUENCE EKVERDKGFL PSXRFSVQQF DDYHSEMNMS ALELEDSAMY FcASSLRWGD DATA SEQUENCE XXXXEQYFGP GTRLTLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY SLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.254 176.300 -0.077 0.000 2.045 1 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 S N 0.106 115.757 115.700 -0.082 0.000 2.580 2 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 2 S C 0.562 175.099 174.600 -0.104 0.000 1.329 2 S CA 0.866 59.000 58.200 -0.109 0.000 1.036 2 S CB 0.643 63.781 63.200 -0.103 0.000 0.919 2 S HN 1.168 nan 8.310 nan 0.000 0.515 3 G N 1.673 110.392 108.800 -0.135 0.000 2.722 3 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.686 3 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.686 3 G C -0.572 174.289 174.900 -0.066 0.000 1.282 3 G CA -0.493 44.546 45.100 -0.103 0.000 0.817 3 G HN 1.303 nan 8.290 nan 0.000 0.605 4 V N 1.346 121.242 119.914 -0.029 0.000 2.843 4 V HA 0.433 4.552 4.120 -0.000 0.000 0.305 4 V C 1.113 177.194 176.094 -0.022 0.000 1.065 4 V CA 0.306 62.592 62.300 -0.024 0.000 1.116 4 V CB 1.297 33.118 31.823 -0.003 0.000 0.968 4 V HN 1.209 nan 8.190 nan 0.000 0.487 5 V N 3.783 123.676 119.914 -0.035 0.000 2.656 5 V HA 0.577 4.697 4.120 -0.000 0.000 0.307 5 V C -0.492 175.582 176.094 -0.033 0.000 1.051 5 V CA -0.784 61.501 62.300 -0.025 0.000 0.893 5 V CB 1.635 33.445 31.823 -0.022 0.000 0.999 5 V HN 0.855 nan 8.190 nan 0.000 0.426 6 Q N 1.856 121.642 119.800 -0.022 0.000 2.375 6 Q HA 0.776 5.116 4.340 -0.000 0.000 0.271 6 Q C -0.833 175.162 176.000 -0.008 0.000 1.074 6 Q CA -0.463 55.326 55.803 -0.023 0.000 0.808 6 Q CB 2.588 31.302 28.738 -0.041 0.000 1.327 6 Q HN 1.010 nan 8.270 nan 0.000 0.441 7 S N 1.917 117.625 115.700 0.012 0.000 2.543 7 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 7 S C -2.972 171.630 174.600 0.003 0.000 1.148 7 S CA -1.161 57.038 58.200 -0.001 0.000 0.914 7 S CB 2.146 65.343 63.200 -0.005 0.000 1.096 7 S HN 0.295 nan 8.310 nan 0.000 0.471 8 P HA 0.530 nan 4.420 nan 0.000 0.281 8 P C 0.076 177.338 177.300 -0.063 0.000 1.264 8 P CA -0.683 62.391 63.100 -0.043 0.000 0.824 8 P CB 1.012 32.678 31.700 -0.057 0.000 1.092 9 R N -0.348 120.118 120.500 -0.057 0.000 2.236 9 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 9 R C -0.019 176.067 176.300 -0.357 0.000 1.036 9 R CA 1.156 57.181 56.100 -0.125 0.000 1.001 9 R CB -0.323 29.977 30.300 0.000 0.000 0.896 9 R HN 0.616 nan 8.270 nan 0.000 0.464 10 H N -1.250 117.658 119.070 -0.270 0.000 2.877 10 H HA 0.416 4.972 4.556 -0.000 0.000 0.347 10 H C -1.188 173.943 175.328 -0.329 0.000 1.042 10 H CA -0.670 55.157 56.048 -0.369 0.000 1.276 10 H CB 1.453 30.852 29.762 -0.605 0.000 1.681 10 H HN -0.054 nan 8.280 nan 0.000 0.521 11 I N 3.572 124.017 120.570 -0.209 0.000 2.512 11 I HA 0.416 4.585 4.170 -0.000 0.000 0.287 11 I C -0.842 175.192 176.117 -0.138 0.000 1.069 11 I CA -0.605 60.605 61.300 -0.150 0.000 1.056 11 I CB 2.013 39.959 38.000 -0.091 0.000 1.229 11 I HN 0.380 nan 8.210 nan 0.000 0.429 12 I N 6.586 127.082 120.570 -0.123 0.000 2.389 12 I HA 0.464 4.633 4.170 -0.000 0.000 0.288 12 I C -0.365 175.757 176.117 0.008 0.000 0.999 12 I CA -0.353 60.915 61.300 -0.053 0.000 1.129 12 I CB 1.394 39.349 38.000 -0.076 0.000 1.288 12 I HN 0.518 nan 8.210 nan 0.000 0.444 13 K N 5.195 125.623 120.400 0.046 0.000 2.512 13 K HA 0.522 4.842 4.320 -0.000 0.000 0.263 13 K C -1.084 175.573 176.600 0.096 0.000 0.966 13 K CA -0.948 55.378 56.287 0.065 0.000 0.851 13 K CB 2.720 35.245 32.500 0.042 0.000 1.395 13 K HN 0.448 nan 8.250 nan 0.000 0.440 14 E N 1.679 121.938 120.200 0.099 0.000 2.250 14 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 14 E C -0.551 176.103 176.600 0.089 0.000 1.018 14 E CA -0.629 55.834 56.400 0.105 0.000 0.873 14 E CB 1.105 30.865 29.700 0.099 0.000 1.134 14 E HN 0.275 nan 8.360 nan 0.000 0.403 15 K N 0.319 120.773 120.400 0.091 0.000 2.455 15 K HA 0.026 4.346 4.320 -0.000 0.000 0.269 15 K C 0.937 177.576 176.600 0.064 0.000 0.972 15 K CA 0.639 56.974 56.287 0.080 0.000 0.938 15 K CB 0.052 32.598 32.500 0.077 0.000 0.931 15 K HN 0.864 nan 8.250 nan 0.000 0.507 16 G N 0.814 109.650 108.800 0.059 0.000 2.328 16 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 16 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 16 G C 0.630 175.559 174.900 0.048 0.000 1.014 16 G CA 0.249 45.378 45.100 0.047 0.000 0.620 16 G HN 1.003 nan 8.290 nan 0.000 0.530 17 G N 0.057 108.890 108.800 0.054 0.000 2.562 17 G HA2 0.432 4.392 3.960 -0.000 0.000 0.233 17 G HA3 0.432 4.392 3.960 -0.000 0.000 0.233 17 G C 0.093 175.018 174.900 0.042 0.000 1.266 17 G CA 0.148 45.276 45.100 0.047 0.000 0.852 17 G HN 0.710 nan 8.290 nan 0.000 0.581 18 R N 0.851 121.366 120.500 0.024 0.000 2.451 18 R HA 0.511 4.851 4.340 -0.000 0.000 0.307 18 R C -0.472 175.814 176.300 -0.024 0.000 0.965 18 R CA -0.480 55.626 56.100 0.009 0.000 0.865 18 R CB 2.018 32.326 30.300 0.013 0.000 1.174 18 R HN 0.503 nan 8.270 nan 0.000 0.455 19 S N 1.518 117.179 115.700 -0.065 0.000 2.715 19 S HA 0.743 5.212 4.470 -0.000 0.000 0.307 19 S C -1.069 173.434 174.600 -0.162 0.000 1.119 19 S CA -0.615 57.524 58.200 -0.102 0.000 0.937 19 S CB 1.671 64.802 63.200 -0.114 0.000 1.150 19 S HN 0.235 nan 8.310 nan 0.000 0.521 20 V N 2.859 122.679 119.914 -0.158 0.000 2.612 20 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 20 V C -1.232 174.757 176.094 -0.175 0.000 1.059 20 V CA -0.690 61.496 62.300 -0.189 0.000 0.886 20 V CB 1.515 33.266 31.823 -0.121 0.000 1.007 20 V HN 0.718 nan 8.190 nan 0.000 0.426 21 L N 3.407 124.482 121.223 -0.247 0.000 2.375 21 L HA 0.807 5.146 4.340 -0.000 0.000 0.268 21 L C 0.570 177.432 176.870 -0.012 0.000 1.058 21 L CA 0.526 55.294 54.840 -0.119 0.000 0.803 21 L CB 1.819 43.800 42.059 -0.130 0.000 1.212 21 L HN 0.710 nan 8.230 nan 0.000 0.451 22 T N -0.289 114.352 114.554 0.146 0.000 2.901 22 T HA 0.591 4.941 4.350 -0.000 0.000 0.293 22 T C -1.561 173.275 174.700 0.227 0.000 1.084 22 T CA -0.446 61.751 62.100 0.161 0.000 1.008 22 T CB 1.743 70.656 68.868 0.075 0.000 1.170 22 T HN 0.671 nan 8.240 nan 0.000 0.509 23 c N 3.546 122.228 118.600 0.136 0.000 2.817 23 c HA 0.542 5.112 4.570 -0.000 0.000 0.385 23 c C -1.672 172.412 174.090 -0.010 0.000 1.050 23 c CA -0.842 55.472 56.329 -0.025 0.000 1.245 23 c CB -0.543 41.798 42.510 -0.283 0.000 1.706 23 c HN 0.782 nan 8.230 nan 0.000 0.488 24 I N 8.113 128.681 120.570 -0.003 0.000 2.310 24 I HA 0.325 4.494 4.170 -0.000 0.000 0.287 24 I C -1.759 174.344 176.117 -0.023 0.000 1.073 24 I CA -1.784 59.531 61.300 0.025 0.000 1.216 24 I CB 0.770 38.778 38.000 0.013 0.000 1.415 24 I HN 0.492 nan 8.210 nan 0.000 0.480 25 P HA 0.126 nan 4.420 nan 0.000 0.271 25 P C 0.133 177.396 177.300 -0.061 0.000 1.233 25 P CA -0.181 62.897 63.100 -0.037 0.000 0.789 25 P CB 1.145 32.837 31.700 -0.012 0.000 0.951 26 I N 0.725 121.239 120.570 -0.095 0.000 2.668 26 I HA -0.061 4.109 4.170 -0.000 0.000 0.285 26 I C 1.008 176.935 176.117 -0.316 0.000 1.168 26 I CA 0.111 61.259 61.300 -0.253 0.000 1.424 26 I CB -0.235 37.480 38.000 -0.475 0.000 1.377 26 I HN 0.332 nan 8.210 nan 0.000 0.560 27 S N 5.018 120.575 115.700 -0.238 0.000 2.599 27 S HA 0.148 4.617 4.470 -0.000 0.000 0.303 27 S C 1.256 175.700 174.600 -0.261 0.000 1.267 27 S CA 0.029 58.110 58.200 -0.199 0.000 1.055 27 S CB 0.634 63.746 63.200 -0.146 0.000 0.790 27 S HN 1.162 nan 8.310 nan 0.000 0.500 28 G N 1.800 110.469 108.800 -0.219 0.000 2.527 28 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 28 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 28 G C -0.069 174.749 174.900 -0.137 0.000 1.177 28 G CA 0.013 45.005 45.100 -0.180 0.000 0.695 28 G HN 0.913 nan 8.290 nan 0.000 0.517 29 H N 1.861 120.815 119.070 -0.194 0.000 2.964 29 H HA 0.351 4.907 4.556 -0.000 0.000 0.328 29 H C 1.565 176.692 175.328 -0.335 0.000 1.030 29 H CA 0.215 56.130 56.048 -0.222 0.000 1.445 29 H CB 0.965 30.641 29.762 -0.143 0.000 1.449 29 H HN 0.418 nan 8.280 nan 0.000 0.581 30 S N 2.244 117.738 115.700 -0.343 0.000 2.452 30 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 30 S C 0.941 175.253 174.600 -0.480 0.000 1.057 30 S CA -0.392 57.524 58.200 -0.473 0.000 0.949 30 S CB 0.083 62.821 63.200 -0.771 0.000 0.836 30 S HN 0.707 nan 8.310 nan 0.000 0.518 31 N N 2.068 120.338 118.700 -0.718 0.000 2.434 31 N HA 0.126 4.866 4.740 -0.000 0.000 0.268 31 N C -1.458 173.904 175.510 -0.247 0.000 1.256 31 N CA 0.200 52.956 53.050 -0.491 0.000 0.914 31 N CB 0.449 38.614 38.487 -0.537 0.000 1.088 31 N HN 0.049 nan 8.380 nan 0.000 0.478 32 V N 4.993 124.831 119.914 -0.125 0.000 2.419 32 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 32 V C 0.003 176.023 176.094 -0.123 0.000 1.017 32 V CA -0.833 61.388 62.300 -0.131 0.000 0.844 32 V CB 1.244 33.023 31.823 -0.073 0.000 1.011 32 V HN 0.495 nan 8.190 nan 0.000 0.429 33 V N 4.634 124.382 119.914 -0.277 0.000 2.881 33 V HA 0.783 4.903 4.120 -0.000 0.000 0.316 33 V C -1.625 174.150 176.094 -0.533 0.000 1.070 33 V CA -0.557 61.505 62.300 -0.396 0.000 0.976 33 V CB 2.367 33.847 31.823 -0.572 0.000 1.038 33 V HN 0.836 nan 8.190 nan 0.000 0.446 34 W N 3.687 124.635 121.300 -0.587 0.000 2.587 34 W HA 0.722 5.382 4.660 -0.000 0.000 0.324 34 W C -1.218 175.047 176.519 -0.424 0.000 1.040 34 W CA -0.197 56.935 57.345 -0.355 0.000 1.222 34 W CB 1.790 31.130 29.460 -0.201 0.000 1.381 34 W HN 0.556 nan 8.180 nan 0.000 0.483 35 Y N 1.461 121.892 120.300 0.219 0.000 2.562 35 Y HA 0.443 4.993 4.550 -0.000 0.000 0.343 35 Y C -0.071 176.034 175.900 0.341 0.000 1.025 35 Y CA -1.353 56.888 58.100 0.235 0.000 1.082 35 Y CB 2.248 40.845 38.460 0.228 0.000 1.264 35 Y HN 0.241 nan 8.280 nan 0.000 0.478 36 Q N 2.197 122.277 119.800 0.468 0.000 2.356 36 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 36 Q C -1.761 174.322 176.000 0.138 0.000 1.058 36 Q CA -0.878 55.053 55.803 0.213 0.000 0.802 36 Q CB 2.283 31.184 28.738 0.273 0.000 1.303 36 Q HN 0.843 nan 8.270 nan 0.000 0.444 37 Q N 2.517 122.337 119.800 0.032 0.000 2.339 37 Q HA 0.400 4.740 4.340 -0.000 0.000 0.268 37 Q C -1.174 174.805 176.000 -0.035 0.000 1.027 37 Q CA -0.284 55.547 55.803 0.047 0.000 0.759 37 Q CB 1.436 30.263 28.738 0.149 0.000 1.244 37 Q HN 0.772 nan 8.270 nan 0.000 0.464 38 T N 0.071 114.614 114.554 -0.019 0.000 2.948 38 T HA 0.346 4.695 4.350 -0.000 0.000 0.285 38 T C 1.031 175.723 174.700 -0.013 0.000 1.019 38 T CA -0.815 61.271 62.100 -0.024 0.000 1.013 38 T CB 1.110 69.979 68.868 0.001 0.000 1.117 38 T HN 0.577 nan 8.240 nan 0.000 0.533 39 L N 1.568 122.787 121.223 -0.008 0.000 2.701 39 L HA -0.195 4.145 4.340 -0.000 0.000 0.245 39 L C 1.914 178.778 176.870 -0.008 0.000 2.082 39 L CA 2.758 57.596 54.840 -0.003 0.000 0.826 39 L CB -1.378 40.686 42.059 0.007 0.000 1.551 39 L HN 1.127 nan 8.230 nan 0.000 0.398 40 G N 0.773 109.569 108.800 -0.007 0.000 2.819 40 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.272 40 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.272 40 G C 0.024 174.913 174.900 -0.019 0.000 0.701 40 G CA -0.023 45.069 45.100 -0.012 0.000 2.095 40 G HN 0.532 nan 8.290 nan 0.000 0.577 41 K N 0.787 121.174 120.400 -0.022 0.000 2.790 41 K HA -0.212 4.107 4.320 -0.000 0.000 0.244 41 K C 0.089 176.665 176.600 -0.040 0.000 1.188 41 K CA 0.965 57.233 56.287 -0.031 0.000 1.186 41 K CB -0.075 32.400 32.500 -0.041 0.000 1.014 41 K HN 0.681 nan 8.250 nan 0.000 0.523 42 E N 3.350 123.529 120.200 -0.035 0.000 2.448 42 E HA 0.115 4.465 4.350 -0.000 0.000 0.288 42 E C -1.085 175.496 176.600 -0.032 0.000 0.936 42 E CA -0.672 55.703 56.400 -0.041 0.000 0.809 42 E CB 0.574 30.253 29.700 -0.035 0.000 1.408 42 E HN 0.154 nan 8.360 nan 0.000 0.393 43 L N 3.845 125.030 121.223 -0.062 0.000 2.628 43 L HA 0.106 4.445 4.340 -0.000 0.000 0.274 43 L C 0.116 177.015 176.870 0.048 0.000 1.209 43 L CA 1.067 55.871 54.840 -0.060 0.000 0.930 43 L CB 0.057 41.957 42.059 -0.265 0.000 1.183 43 L HN 0.601 nan 8.230 nan 0.000 0.492 44 K N 5.294 125.805 120.400 0.184 0.000 2.339 44 K HA 0.198 4.517 4.320 -0.000 0.000 0.264 44 K C -0.658 176.267 176.600 0.541 0.000 0.986 44 K CA -0.683 55.747 56.287 0.238 0.000 0.866 44 K CB 0.690 33.248 32.500 0.097 0.000 1.103 44 K HN 0.250 nan 8.250 nan 0.000 0.441 45 F N 5.837 126.068 119.950 0.468 0.000 2.543 45 F HA 0.037 4.564 4.527 -0.000 0.000 0.375 45 F C 0.417 176.414 175.800 0.328 0.000 1.075 45 F CA 0.127 58.377 58.000 0.416 0.000 1.225 45 F CB 0.461 39.700 39.000 0.397 0.000 1.099 45 F HN 0.595 nan 8.300 nan 0.000 0.561 46 L N 5.952 127.089 121.223 -0.143 0.000 2.356 46 L HA 0.379 4.718 4.340 -0.000 0.000 0.193 46 L C 0.079 176.975 176.870 0.045 0.000 1.087 46 L CA 0.157 55.047 54.840 0.084 0.000 0.817 46 L CB 0.258 42.389 42.059 0.120 0.000 1.035 46 L HN 0.585 nan 8.230 nan 0.000 0.482 47 I N -0.385 120.012 120.570 -0.289 0.000 2.739 47 I HA 0.111 4.280 4.170 -0.000 0.000 0.287 47 I C -1.575 174.534 176.117 -0.013 0.000 1.558 47 I CA -0.432 60.896 61.300 0.047 0.000 1.050 47 I CB 2.114 40.222 38.000 0.180 0.000 1.432 47 I HN 0.082 nan 8.210 nan 0.000 0.432 48 Q N 6.967 126.932 119.800 0.276 0.000 2.266 48 Q HA 0.533 4.873 4.340 -0.000 0.000 0.261 48 Q C -1.740 174.402 176.000 0.236 0.000 0.985 48 Q CA -0.574 55.396 55.803 0.278 0.000 0.873 48 Q CB 1.622 30.663 28.738 0.505 0.000 1.306 48 Q HN 0.717 nan 8.270 nan 0.000 0.447 49 H N 2.236 121.359 119.070 0.090 0.000 2.771 49 H HA 0.364 4.920 4.556 -0.000 0.000 0.361 49 H C -1.851 173.534 175.328 0.095 0.000 1.108 49 H CA -0.542 55.566 56.048 0.100 0.000 1.201 49 H CB 1.782 31.595 29.762 0.086 0.000 1.681 49 H HN 0.652 nan 8.280 nan 0.000 0.534 50 Y N 1.653 121.996 120.300 0.073 0.000 2.562 50 Y HA 0.198 4.748 4.550 -0.000 0.000 0.345 50 Y C 0.550 176.499 175.900 0.080 0.000 1.045 50 Y CA -0.483 57.622 58.100 0.009 0.000 1.028 50 Y CB 1.161 39.531 38.460 -0.151 0.000 1.297 50 Y HN 0.847 nan 8.280 nan 0.000 0.463 51 E N 1.428 122.090 120.200 0.770 0.000 3.213 51 E HA -0.280 4.069 4.350 -0.000 0.000 0.374 51 E C -1.163 175.612 176.600 0.292 0.000 1.500 51 E CA 1.543 58.256 56.400 0.522 0.000 1.497 51 E CB -0.757 29.159 29.700 0.360 0.000 1.692 51 E HN 0.501 nan 8.360 nan 0.000 0.494 52 K N 0.555 121.050 120.400 0.158 0.000 2.535 52 K HA 0.443 4.762 4.320 -0.000 0.000 0.253 52 K C -0.269 176.377 176.600 0.076 0.000 0.953 52 K CA 0.202 56.515 56.287 0.043 0.000 0.863 52 K CB 0.975 33.450 32.500 -0.042 0.000 1.111 52 K HN 0.437 nan 8.250 nan 0.000 0.431 53 V N 0.832 120.839 119.914 0.155 0.000 2.956 53 V HA -0.291 3.829 4.120 -0.000 0.000 0.165 53 V C 0.636 176.732 176.094 0.004 0.000 0.450 53 V CA 1.561 63.969 62.300 0.180 0.000 1.165 53 V CB -2.050 29.818 31.823 0.075 0.000 1.346 53 V HN 0.863 nan 8.190 nan 0.000 1.106 54 E N 0.932 121.137 120.200 0.008 0.000 2.373 54 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 54 E C 0.218 176.683 176.600 -0.225 0.000 1.032 54 E CA -0.580 55.792 56.400 -0.045 0.000 0.889 54 E CB 0.750 30.474 29.700 0.040 0.000 0.984 54 E HN 0.503 nan 8.360 nan 0.000 0.425 55 R N 2.478 122.866 120.500 -0.187 0.000 2.670 55 R HA 0.233 4.573 4.340 -0.000 0.000 0.289 55 R C -1.548 174.718 176.300 -0.057 0.000 0.965 55 R CA -0.637 55.328 56.100 -0.225 0.000 0.899 55 R CB 1.304 31.495 30.300 -0.182 0.000 1.173 55 R HN 0.484 nan 8.270 nan 0.000 0.456 56 D N 3.165 123.573 120.400 0.013 0.000 2.620 56 D HA 0.249 4.888 4.640 -0.000 0.000 0.252 56 D C -1.319 175.075 176.300 0.158 0.000 1.207 56 D CA -0.467 53.581 54.000 0.079 0.000 0.884 56 D CB 1.378 42.256 40.800 0.130 0.000 1.262 56 D HN 0.348 nan 8.370 nan 0.000 0.552 57 K N 1.717 122.158 120.400 0.069 0.000 2.123 57 K HA 0.757 5.076 4.320 -0.000 0.000 0.248 57 K C 0.279 176.891 176.600 0.019 0.000 0.969 57 K CA -0.597 55.749 56.287 0.099 0.000 0.882 57 K CB 1.756 34.274 32.500 0.031 0.000 1.080 57 K HN 0.476 nan 8.250 nan 0.000 0.441 58 G N 0.663 109.521 108.800 0.097 0.000 3.246 58 G HA2 0.142 4.102 3.960 -0.000 0.000 0.160 58 G HA3 0.142 4.102 3.960 -0.000 0.000 0.160 58 G C -0.817 173.940 174.900 -0.239 0.000 1.458 58 G CA -0.297 44.771 45.100 -0.053 0.000 1.139 58 G HN 0.455 nan 8.290 nan 0.000 0.750 59 F N 1.155 121.242 119.950 0.227 0.000 2.879 59 F HA 0.562 5.089 4.527 -0.000 0.000 0.354 59 F C -0.259 175.634 175.800 0.156 0.000 1.291 59 F CA -0.553 57.546 58.000 0.166 0.000 1.238 59 F CB 1.237 40.341 39.000 0.173 0.000 1.005 59 F HN 0.118 nan 8.300 nan 0.000 0.508 60 L N 3.227 124.608 121.223 0.262 0.000 2.275 60 L HA 0.687 5.027 4.340 -0.000 0.000 0.288 60 L C -2.363 174.555 176.870 0.080 0.000 1.046 60 L CA -2.242 52.716 54.840 0.196 0.000 0.805 60 L CB 0.358 42.522 42.059 0.175 0.000 1.193 60 L HN -0.111 nan 8.230 nan 0.000 0.426 61 P HA 0.158 nan 4.420 nan 0.000 0.264 61 P C -0.459 176.720 177.300 -0.200 0.000 1.193 61 P CA -0.076 62.893 63.100 -0.218 0.000 0.763 61 P CB 0.250 31.573 31.700 -0.628 0.000 0.810 65 F N 3.939 123.838 119.950 -0.085 0.000 2.404 65 F HA 0.542 5.069 4.527 -0.000 0.000 0.354 65 F C 0.395 176.120 175.800 -0.125 0.000 1.122 65 F CA -1.738 56.178 58.000 -0.141 0.000 1.080 65 F CB 1.741 40.627 39.000 -0.191 0.000 1.131 65 F HN -0.044 nan 8.300 nan 0.000 0.471 66 S N 2.446 118.176 115.700 0.049 0.000 2.774 66 S HA 0.626 5.096 4.470 -0.000 0.000 0.297 66 S C -0.654 173.899 174.600 -0.079 0.000 1.143 66 S CA -0.809 57.387 58.200 -0.007 0.000 1.090 66 S CB 1.005 64.208 63.200 0.004 0.000 1.019 66 S HN 0.567 nan 8.310 nan 0.000 0.482 67 V N 1.095 120.938 119.914 -0.119 0.000 2.713 67 V HA 0.905 5.025 4.120 -0.000 0.000 0.307 67 V C -0.665 175.369 176.094 -0.100 0.000 1.052 67 V CA -0.454 61.725 62.300 -0.201 0.000 0.967 67 V CB 1.660 33.232 31.823 -0.418 0.000 1.019 67 V HN 1.037 nan 8.190 nan 0.000 0.459 68 Q N 2.704 122.446 119.800 -0.098 0.000 2.418 68 Q HA 0.512 4.852 4.340 -0.000 0.000 0.282 68 Q C -1.566 174.419 176.000 -0.025 0.000 1.044 68 Q CA -0.695 55.071 55.803 -0.063 0.000 0.813 68 Q CB 2.382 31.093 28.738 -0.044 0.000 1.428 68 Q HN 0.879 nan 8.270 nan 0.000 0.402 69 Q N 0.625 120.392 119.800 -0.055 0.000 2.199 69 Q HA 0.604 4.944 4.340 -0.000 0.000 0.232 69 Q C -0.979 175.148 176.000 0.212 0.000 0.969 69 Q CA -0.395 55.464 55.803 0.092 0.000 0.925 69 Q CB 0.937 29.690 28.738 0.024 0.000 1.198 69 Q HN 0.514 nan 8.270 nan 0.000 0.494 70 F N -0.696 119.227 119.950 -0.046 0.000 2.712 70 F HA 0.204 4.731 4.527 -0.000 0.000 0.367 70 F C 1.021 176.765 175.800 -0.094 0.000 1.132 70 F CA -0.871 57.137 58.000 0.013 0.000 1.066 70 F CB 0.434 39.566 39.000 0.221 0.000 1.416 70 F HN 0.512 nan 8.300 nan 0.000 0.515 71 D N 0.065 120.545 120.400 0.133 0.000 2.078 71 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 71 D C 1.294 177.624 176.300 0.051 0.000 0.990 71 D CA 1.843 55.843 54.000 0.000 0.000 0.827 71 D CB -0.775 40.053 40.800 0.046 0.000 0.975 71 D HN 0.557 nan 8.370 nan 0.000 0.451 72 D N -0.404 120.095 120.400 0.165 0.000 2.411 72 D HA -0.224 4.416 4.640 -0.000 0.000 0.226 72 D C 0.258 176.766 176.300 0.346 0.000 0.988 72 D CA 0.309 54.432 54.000 0.206 0.000 0.938 72 D CB -0.464 40.397 40.800 0.101 0.000 0.883 72 D HN 0.371 nan 8.370 nan 0.000 0.525 73 Y N -0.961 119.437 120.300 0.163 0.000 4.936 73 Y HA -0.299 4.251 4.550 -0.000 0.000 0.260 73 Y C 0.841 176.820 175.900 0.132 0.000 0.928 73 Y CA 0.660 58.837 58.100 0.129 0.000 1.869 73 Y CB -2.361 36.134 38.460 0.058 0.000 1.344 73 Y HN 0.491 nan 8.280 nan 0.000 0.521 74 H N 0.944 120.083 119.070 0.116 0.000 2.551 74 H HA 0.651 5.206 4.556 -0.000 0.000 0.358 74 H C 0.089 175.413 175.328 -0.007 0.000 1.151 74 H CA 0.556 56.602 56.048 -0.002 0.000 1.374 74 H CB 1.883 31.571 29.762 -0.123 0.000 1.473 74 H HN 0.203 nan 8.280 nan 0.000 0.574 75 S N 2.677 118.043 115.700 -0.557 0.000 2.570 75 S HA 0.509 4.979 4.470 -0.000 0.000 0.286 75 S C -1.207 173.181 174.600 -0.353 0.000 1.099 75 S CA -0.928 57.020 58.200 -0.420 0.000 0.913 75 S CB 2.305 65.476 63.200 -0.049 0.000 1.085 75 S HN 0.809 nan 8.310 nan 0.000 0.480 76 E N 1.616 121.657 120.200 -0.264 0.000 2.266 76 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 76 E C -1.192 175.189 176.600 -0.365 0.000 0.879 76 E CA -0.785 55.491 56.400 -0.207 0.000 0.762 76 E CB 2.139 31.737 29.700 -0.171 0.000 1.199 76 E HN 0.699 nan 8.360 nan 0.000 0.422 77 M N 3.065 122.285 119.600 -0.634 0.000 2.061 77 M HA 0.287 4.767 4.480 -0.000 0.000 0.346 77 M C -1.051 174.923 176.300 -0.543 0.000 1.112 77 M CA -0.429 54.355 55.300 -0.859 0.000 1.021 77 M CB 0.663 32.351 32.600 -1.521 0.000 1.530 77 M HN 0.249 nan 8.290 nan 0.000 0.437 78 N N 6.452 124.936 118.700 -0.360 0.000 2.439 78 N HA 0.269 5.009 4.740 -0.000 0.000 0.243 78 N C -1.349 174.031 175.510 -0.216 0.000 1.088 78 N CA 0.061 52.974 53.050 -0.228 0.000 0.940 78 N CB 0.484 38.911 38.487 -0.100 0.000 1.180 78 N HN 0.738 nan 8.380 nan 0.000 0.505 79 M N 1.341 120.734 119.600 -0.345 0.000 2.188 79 M HA 0.301 4.781 4.480 -0.000 0.000 0.357 79 M C -0.128 176.191 176.300 0.032 0.000 1.204 79 M CA -0.254 54.833 55.300 -0.357 0.000 1.095 79 M CB 0.956 33.159 32.600 -0.661 0.000 1.604 79 M HN 0.220 nan 8.290 nan 0.000 0.464 80 S N 1.294 117.165 115.700 0.284 0.000 2.541 80 S HA 0.667 5.136 4.470 -0.000 0.000 0.271 80 S C -0.266 174.422 174.600 0.147 0.000 1.133 80 S CA -0.016 58.272 58.200 0.147 0.000 0.876 80 S CB 1.933 65.187 63.200 0.089 0.000 1.105 80 S HN 0.930 nan 8.310 nan 0.000 0.470 81 A N 2.009 124.881 122.820 0.086 0.000 2.791 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.292 81 A C 0.127 177.764 177.584 0.089 0.000 1.487 81 A CA 0.512 52.586 52.037 0.062 0.000 0.760 81 A CB -2.395 16.620 19.000 0.025 0.000 1.031 81 A HN 0.727 nan 8.150 nan 0.000 0.503 82 L N -0.920 120.380 121.223 0.129 0.000 2.516 82 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 82 L C 0.883 177.825 176.870 0.119 0.000 1.246 82 L CA 0.882 55.819 54.840 0.161 0.000 0.844 82 L CB 0.094 42.230 42.059 0.127 0.000 1.106 82 L HN 0.586 nan 8.230 nan 0.000 0.509 83 E N 0.857 121.137 120.200 0.133 0.000 2.356 83 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 83 E C 0.431 177.107 176.600 0.128 0.000 0.904 83 E CA -0.810 55.655 56.400 0.108 0.000 0.757 83 E CB 1.857 31.604 29.700 0.079 0.000 1.232 83 E HN 0.419 nan 8.360 nan 0.000 0.442 84 L N 0.808 122.103 121.223 0.120 0.000 2.211 84 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 84 L C 1.742 178.687 176.870 0.125 0.000 1.092 84 L CA 1.447 56.364 54.840 0.128 0.000 0.767 84 L CB -0.838 41.296 42.059 0.125 0.000 0.894 84 L HN 0.538 nan 8.230 nan 0.000 0.437 85 E N 0.179 120.448 120.200 0.115 0.000 2.208 85 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 85 E C 1.097 177.790 176.600 0.154 0.000 0.988 85 E CA 1.019 57.486 56.400 0.112 0.000 0.828 85 E CB -0.302 29.452 29.700 0.090 0.000 0.763 85 E HN 0.611 nan 8.360 nan 0.000 0.478 86 D N 1.259 121.777 120.400 0.197 0.000 2.378 86 D HA 0.006 4.646 4.640 -0.000 0.000 0.227 86 D C 0.025 176.527 176.300 0.337 0.000 1.012 86 D CA 0.353 54.543 54.000 0.318 0.000 0.905 86 D CB 0.026 41.046 40.800 0.367 0.000 0.895 86 D HN -0.125 nan 8.370 nan 0.000 0.532 87 S N 0.376 116.202 115.700 0.210 0.000 2.455 87 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 87 S C 0.183 174.825 174.600 0.069 0.000 1.216 87 S CA -0.336 57.959 58.200 0.157 0.000 1.055 87 S CB 0.897 64.166 63.200 0.115 0.000 0.939 87 S HN 0.350 nan 8.310 nan 0.000 0.494 88 A N 3.966 126.768 122.820 -0.031 0.000 2.489 88 A HA 0.471 4.791 4.320 -0.000 0.000 0.293 88 A C -1.194 176.091 177.584 -0.499 0.000 1.004 88 A CA -0.899 50.990 52.037 -0.247 0.000 0.626 88 A CB 0.612 19.446 19.000 -0.277 0.000 1.345 88 A HN 0.573 nan 8.150 nan 0.000 0.447 89 M N 1.104 120.439 119.600 -0.441 0.000 2.188 89 M HA 0.243 4.723 4.480 -0.000 0.000 0.354 89 M C -1.324 174.584 176.300 -0.654 0.000 1.342 89 M CA 0.564 55.571 55.300 -0.489 0.000 1.117 89 M CB -0.433 31.944 32.600 -0.373 0.000 1.670 89 M HN 0.583 nan 8.290 nan 0.000 0.466 90 Y N 3.134 123.331 120.300 -0.172 0.000 2.931 90 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 90 Y C -0.380 175.534 175.900 0.023 0.000 1.115 90 Y CA -0.580 57.538 58.100 0.029 0.000 1.283 90 Y CB -0.160 38.350 38.460 0.084 0.000 1.215 90 Y HN 0.422 nan 8.280 nan 0.000 0.534 91 F N 0.774 120.856 119.950 0.220 0.000 2.459 91 F HA 0.256 4.783 4.527 -0.000 0.000 0.346 91 F C 0.601 176.373 175.800 -0.047 0.000 1.128 91 F CA -0.386 57.699 58.000 0.142 0.000 1.268 91 F CB 0.644 39.809 39.000 0.275 0.000 1.161 91 F HN 0.269 nan 8.300 nan 0.000 0.583 92 c N 4.155 122.698 118.600 -0.095 0.000 2.356 92 c HA 0.859 5.429 4.570 -0.000 0.000 0.324 92 c C -0.140 173.693 174.090 -0.427 0.000 1.167 92 c CA -0.515 55.428 56.329 -0.644 0.000 1.420 92 c CB -1.216 40.580 42.510 -1.191 0.000 2.036 92 c HN 0.911 nan 8.230 nan 0.000 0.435 93 A N 4.544 127.059 122.820 -0.509 0.000 2.294 93 A HA 0.932 5.252 4.320 -0.000 0.000 0.330 93 A C -0.007 177.353 177.584 -0.374 0.000 1.133 93 A CA -0.038 51.664 52.037 -0.558 0.000 0.836 93 A CB 1.264 19.629 19.000 -1.058 0.000 1.190 93 A HN 1.573 nan 8.150 nan 0.000 0.492 94 S N 0.035 115.600 115.700 -0.225 0.000 2.661 94 S HA 0.901 5.371 4.470 -0.000 0.000 0.285 94 S C -0.516 173.977 174.600 -0.178 0.000 1.138 94 S CA 0.295 58.423 58.200 -0.120 0.000 0.855 94 S CB 1.581 64.816 63.200 0.059 0.000 1.136 94 S HN 2.377 nan 8.310 nan 0.000 0.484 95 S N 0.606 116.051 115.700 -0.426 0.000 2.595 95 S HA 0.524 4.994 4.470 -0.000 0.000 0.270 95 S C -1.272 172.688 174.600 -1.066 0.000 1.145 95 S CA -0.781 56.864 58.200 -0.924 0.000 0.825 95 S CB 0.887 63.802 63.200 -0.475 0.000 1.107 95 S HN 1.068 nan 8.310 nan 0.000 0.461 96 L N 2.897 123.574 121.223 -0.910 0.000 2.873 96 L HA 0.427 4.767 4.340 -0.000 0.000 0.236 96 L C 0.701 177.475 176.870 -0.160 0.000 1.375 96 L CA 0.473 55.166 54.840 -0.246 0.000 1.239 96 L CB -1.528 40.574 42.059 0.072 0.000 1.603 96 L HN 0.856 nan 8.230 nan 0.000 0.430 97 R N -0.567 119.736 120.500 -0.328 0.000 2.331 97 R HA -0.258 4.082 4.340 -0.000 0.000 0.335 97 R C -0.637 175.717 176.300 0.091 0.000 1.089 97 R CA 0.673 56.614 56.100 -0.264 0.000 0.921 97 R CB -2.456 27.886 30.300 0.070 0.000 2.657 97 R HN 0.538 nan 8.270 nan 0.000 0.496 98 W N -1.664 119.699 121.300 0.105 0.000 2.323 98 W HA -0.231 4.429 4.660 -0.000 0.000 0.261 98 W C 0.870 177.400 176.519 0.017 0.000 1.029 98 W CA 1.550 58.938 57.345 0.071 0.000 0.499 98 W CB -2.048 27.472 29.460 0.101 0.000 2.045 98 W HN 0.946 nan 8.180 nan 0.000 1.374 99 G N 1.643 110.523 108.800 0.132 0.000 2.559 99 G HA2 0.279 4.239 3.960 -0.000 0.000 0.235 99 G HA3 0.279 4.239 3.960 -0.000 0.000 0.235 99 G C 0.317 175.230 174.900 0.022 0.000 1.266 99 G CA 0.509 45.650 45.100 0.068 0.000 0.847 99 G HN 0.178 nan 8.290 nan 0.000 0.583 106 Q N 2.243 121.741 119.800 -0.504 0.000 2.509 106 Q HA 0.269 4.609 4.340 -0.000 0.000 0.230 106 Q C -0.681 175.119 176.000 -0.333 0.000 1.089 106 Q CA -0.554 55.015 55.803 -0.389 0.000 0.901 106 Q CB 0.515 29.134 28.738 -0.199 0.000 1.208 106 Q HN 0.308 nan 8.270 nan 0.000 0.529 107 Y N 1.315 121.626 120.300 0.019 0.000 2.465 107 Y HA 0.113 4.663 4.550 -0.000 0.000 0.331 107 Y C 0.178 176.108 175.900 0.050 0.000 1.102 107 Y CA -0.156 58.010 58.100 0.110 0.000 1.358 107 Y CB 0.204 38.726 38.460 0.103 0.000 1.213 107 Y HN 0.381 nan 8.280 nan 0.000 0.525 108 F N 1.364 121.358 119.950 0.073 0.000 2.371 108 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 108 F C 1.031 176.873 175.800 0.071 0.000 1.107 108 F CA -0.719 57.292 58.000 0.019 0.000 1.137 108 F CB 0.856 39.776 39.000 -0.132 0.000 1.214 108 F HN 0.566 nan 8.300 nan 0.000 0.536 109 G N 1.437 110.387 108.800 0.250 0.000 2.488 109 G HA2 0.408 4.368 3.960 -0.000 0.000 0.318 109 G HA3 0.408 4.368 3.960 -0.000 0.000 0.318 109 G C -1.949 173.127 174.900 0.294 0.000 1.188 109 G CA -1.429 43.778 45.100 0.178 0.000 0.944 109 G HN 0.390 nan 8.290 nan 0.000 0.495 110 P HA -0.076 nan 4.420 nan 0.000 0.218 110 P C 1.107 178.462 177.300 0.091 0.000 1.154 110 P CA 2.031 65.221 63.100 0.150 0.000 0.872 110 P CB -0.113 31.618 31.700 0.052 0.000 0.790 111 G N -1.986 106.792 108.800 -0.037 0.000 2.699 111 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 111 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 111 G C -0.832 173.891 174.900 -0.295 0.000 1.301 111 G CA -0.491 44.388 45.100 -0.368 0.000 0.816 111 G HN 0.227 nan 8.290 nan 0.000 0.595 112 T N 1.359 115.769 114.554 -0.241 0.000 2.855 112 T HA 0.676 5.026 4.350 -0.000 0.000 0.281 112 T C 0.327 174.911 174.700 -0.194 0.000 1.007 112 T CA -0.603 61.407 62.100 -0.150 0.000 1.009 112 T CB 1.721 70.603 68.868 0.022 0.000 0.983 112 T HN 0.598 nan 8.240 nan 0.000 0.455 113 R N 2.860 123.215 120.500 -0.243 0.000 2.272 113 R HA 0.415 4.755 4.340 -0.000 0.000 0.323 113 R C -1.225 175.079 176.300 0.007 0.000 1.002 113 R CA -0.616 55.394 56.100 -0.151 0.000 0.900 113 R CB 0.554 30.730 30.300 -0.206 0.000 1.151 113 R HN 0.500 nan 8.270 nan 0.000 0.507 114 L N 2.514 123.786 121.223 0.082 0.000 2.334 114 L HA 0.562 4.901 4.340 -0.000 0.000 0.275 114 L C -0.483 176.470 176.870 0.138 0.000 1.036 114 L CA 0.225 55.133 54.840 0.113 0.000 0.807 114 L CB 2.129 44.295 42.059 0.179 0.000 1.231 114 L HN 0.488 nan 8.230 nan 0.000 0.438 115 T N 3.490 118.121 114.554 0.129 0.000 2.647 115 T HA 0.725 5.074 4.350 -0.000 0.000 0.295 115 T C -1.519 173.248 174.700 0.111 0.000 1.126 115 T CA -0.603 61.574 62.100 0.127 0.000 1.040 115 T CB 1.182 70.146 68.868 0.160 0.000 1.472 115 T HN 0.545 nan 8.240 nan 0.000 0.500 116 L N 0.354 121.682 121.223 0.175 0.000 2.794 116 L HA 0.340 4.680 4.340 -0.000 0.000 0.261 116 L C 0.669 177.673 176.870 0.223 0.000 0.989 116 L CA -0.725 54.266 54.840 0.251 0.000 0.900 116 L CB 2.251 44.484 42.059 0.291 0.000 1.473 116 L HN 0.781 nan 8.230 nan 0.000 0.414 117 E N 0.231 120.588 120.200 0.261 0.000 2.158 117 E HA -0.057 4.292 4.350 -0.000 0.000 0.191 117 E C -0.412 176.257 176.600 0.115 0.000 0.982 117 E CA 1.199 57.708 56.400 0.183 0.000 0.823 117 E CB 0.446 30.280 29.700 0.222 0.000 0.766 117 E HN 0.512 nan 8.360 nan 0.000 0.468 118 D N -1.116 119.358 120.400 0.123 0.000 2.764 118 D HA 0.110 4.750 4.640 -0.000 0.000 0.227 118 D C -0.024 176.367 176.300 0.152 0.000 1.347 118 D CA -0.468 53.574 54.000 0.070 0.000 0.953 118 D CB 1.489 42.262 40.800 -0.046 0.000 1.476 118 D HN -0.016 nan 8.370 nan 0.000 0.585 119 L N 3.039 124.361 121.223 0.164 0.000 2.013 119 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 119 L C 2.004 179.118 176.870 0.407 0.000 1.073 119 L CA 1.891 56.912 54.840 0.301 0.000 0.753 119 L CB -0.270 41.967 42.059 0.297 0.000 0.890 119 L HN 0.419 nan 8.230 nan 0.000 0.432 120 R N -0.662 119.882 120.500 0.074 0.000 2.261 120 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 120 R C 1.934 178.372 176.300 0.231 0.000 1.141 120 R CA 1.054 57.119 56.100 -0.058 0.000 1.001 120 R CB -0.731 29.421 30.300 -0.246 0.000 0.866 120 R HN 0.501 nan 8.270 nan 0.000 0.468 121 N N 0.190 119.018 118.700 0.213 0.000 2.396 121 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 121 N C -0.229 175.550 175.510 0.448 0.000 1.028 121 N CA 0.380 53.535 53.050 0.176 0.000 0.893 121 N CB 0.321 38.809 38.487 0.002 0.000 0.967 121 N HN -0.008 nan 8.380 nan 0.000 0.440 122 V N 2.073 122.323 119.914 0.560 0.000 2.599 122 V HA 0.038 4.158 4.120 -0.000 0.000 0.300 122 V C 0.235 176.565 176.094 0.394 0.000 1.034 122 V CA 0.481 63.095 62.300 0.522 0.000 1.115 122 V CB 1.009 33.044 31.823 0.353 0.000 0.934 122 V HN 0.182 nan 8.190 nan 0.000 0.485 123 T N 4.835 119.598 114.554 0.348 0.000 2.956 123 T HA 0.482 4.832 4.350 -0.000 0.000 0.312 123 T C -2.972 171.597 174.700 -0.218 0.000 1.151 123 T CA -1.584 60.590 62.100 0.123 0.000 1.024 123 T CB 2.112 71.066 68.868 0.143 0.000 1.140 123 T HN 0.358 nan 8.240 nan 0.000 0.473 124 P HA 0.331 nan 4.420 nan 0.000 0.272 124 P C -2.472 174.526 177.300 -0.503 0.000 1.240 124 P CA -1.324 61.247 63.100 -0.881 0.000 0.791 124 P CB -0.405 31.046 31.700 -0.415 0.000 0.978 125 P HA 0.268 nan 4.420 nan 0.000 0.276 125 P C -0.919 176.325 177.300 -0.093 0.000 1.261 125 P CA -0.182 62.800 63.100 -0.197 0.000 0.800 125 P CB 0.443 31.917 31.700 -0.378 0.000 1.066 126 K N 0.649 121.052 120.400 0.004 0.000 2.621 126 K HA 0.395 4.715 4.320 -0.000 0.000 0.233 126 K C -1.656 174.957 176.600 0.022 0.000 0.972 126 K CA -0.863 55.430 56.287 0.011 0.000 0.988 126 K CB 0.265 32.794 32.500 0.048 0.000 1.187 126 K HN 0.179 nan 8.250 nan 0.000 0.471 127 V N 3.495 123.398 119.914 -0.018 0.000 2.439 127 V HA 0.665 4.785 4.120 -0.000 0.000 0.282 127 V C -1.056 175.043 176.094 0.007 0.000 1.039 127 V CA -0.039 62.251 62.300 -0.015 0.000 0.913 127 V CB 1.483 33.260 31.823 -0.077 0.000 0.983 127 V HN 0.846 nan 8.190 nan 0.000 0.460 128 S N 6.912 122.652 115.700 0.068 0.000 2.538 128 S HA 0.614 5.084 4.470 -0.000 0.000 0.288 128 S C -1.025 173.662 174.600 0.144 0.000 1.108 128 S CA -0.529 57.706 58.200 0.059 0.000 0.971 128 S CB 1.726 64.962 63.200 0.060 0.000 1.041 128 S HN 0.721 nan 8.310 nan 0.000 0.483 129 L N 3.482 124.724 121.223 0.031 0.000 2.277 129 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 129 L C -1.712 175.199 176.870 0.068 0.000 1.028 129 L CA -0.458 54.460 54.840 0.130 0.000 0.835 129 L CB -0.462 41.651 42.059 0.089 0.000 1.215 129 L HN 0.517 nan 8.230 nan 0.000 0.425 130 F N 3.026 122.986 119.950 0.016 0.000 2.420 130 F HA 0.406 4.932 4.527 -0.000 0.000 0.352 130 F C 0.956 176.711 175.800 -0.076 0.000 1.108 130 F CA -0.612 57.379 58.000 -0.015 0.000 1.162 130 F CB 0.528 39.519 39.000 -0.016 0.000 1.118 130 F HN 0.497 nan 8.300 nan 0.000 0.510 131 E N 3.999 124.214 120.200 0.025 0.000 2.371 131 E HA 0.246 4.596 4.350 -0.000 0.000 0.257 131 E C -2.148 174.301 176.600 -0.251 0.000 1.134 131 E CA -1.750 54.539 56.400 -0.184 0.000 0.919 131 E CB -0.025 29.654 29.700 -0.034 0.000 1.025 131 E HN 0.292 nan 8.360 nan 0.000 0.438 132 P HA -0.091 nan 4.420 nan 0.000 0.272 132 P C -0.658 176.522 177.300 -0.200 0.000 1.243 132 P CA -0.005 62.817 63.100 -0.464 0.000 0.803 132 P CB 0.391 31.585 31.700 -0.844 0.000 0.974 133 S N -0.472 115.152 115.700 -0.126 0.000 2.433 133 S HA 0.268 4.738 4.470 -0.000 0.000 0.310 133 S C 0.808 175.417 174.600 0.014 0.000 1.097 133 S CA -0.595 57.584 58.200 -0.035 0.000 1.103 133 S CB 0.717 63.899 63.200 -0.030 0.000 0.992 133 S HN 0.167 nan 8.310 nan 0.000 0.469 134 K N 3.916 124.347 120.400 0.051 0.000 2.077 134 K HA -0.161 4.159 4.320 -0.000 0.000 0.213 134 K C 2.256 178.898 176.600 0.069 0.000 1.051 134 K CA 2.039 58.377 56.287 0.085 0.000 0.929 134 K CB -1.024 31.520 32.500 0.074 0.000 0.715 134 K HN 0.713 nan 8.250 nan 0.000 0.451 135 A N 1.310 124.155 122.820 0.041 0.000 1.834 135 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 135 A C 2.242 179.842 177.584 0.026 0.000 1.203 135 A CA 1.852 53.907 52.037 0.030 0.000 0.621 135 A CB -0.844 18.166 19.000 0.017 0.000 0.841 135 A HN 0.417 nan 8.150 nan 0.000 0.446 136 E N -0.693 119.512 120.200 0.009 0.000 2.113 136 E HA -0.283 4.067 4.350 -0.000 0.000 0.210 136 E C 1.904 178.514 176.600 0.017 0.000 1.040 136 E CA 2.057 58.455 56.400 -0.003 0.000 0.847 136 E CB -0.345 29.336 29.700 -0.032 0.000 0.755 136 E HN 0.475 nan 8.360 nan 0.000 0.459 137 I N 1.058 121.654 120.570 0.043 0.000 2.087 137 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 137 I C 2.458 178.617 176.117 0.071 0.000 1.054 137 I CA 1.851 63.206 61.300 0.091 0.000 1.311 137 I CB -0.916 37.209 38.000 0.209 0.000 1.024 137 I HN 0.174 nan 8.210 nan 0.000 0.402 138 A N 0.367 123.230 122.820 0.072 0.000 1.841 138 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 138 A C 2.083 179.685 177.584 0.031 0.000 1.199 138 A CA 2.517 54.585 52.037 0.053 0.000 0.621 138 A CB -1.293 17.739 19.000 0.053 0.000 0.835 138 A HN 0.537 nan 8.150 nan 0.000 0.445 139 N N -0.161 118.554 118.700 0.024 0.000 2.004 139 N HA -0.149 4.591 4.740 -0.000 0.000 0.196 139 N C 1.574 177.090 175.510 0.010 0.000 1.064 139 N CA 1.888 54.947 53.050 0.014 0.000 0.855 139 N CB -0.274 38.219 38.487 0.010 0.000 1.056 139 N HN 0.444 nan 8.380 nan 0.000 0.423 140 K N 0.291 120.694 120.400 0.006 0.000 2.486 140 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 140 K C -0.346 176.257 176.600 0.005 0.000 1.033 140 K CA 0.204 56.492 56.287 0.001 0.000 1.004 140 K CB 0.245 32.741 32.500 -0.008 0.000 0.798 140 K HN 0.105 nan 8.250 nan 0.000 0.495 141 Q N 0.089 119.897 119.800 0.013 0.000 2.463 141 Q HA -0.204 4.136 4.340 -0.000 0.000 0.299 141 Q C -1.190 174.823 176.000 0.021 0.000 1.353 141 Q CA 1.275 57.088 55.803 0.017 0.000 0.828 141 Q CB -1.389 27.355 28.738 0.009 0.000 1.157 141 Q HN 0.355 nan 8.270 nan 0.000 0.436 142 K N -1.118 119.295 120.400 0.022 0.000 2.575 142 K HA 0.800 5.120 4.320 -0.000 0.000 0.279 142 K C -1.265 175.328 176.600 -0.012 0.000 0.969 142 K CA -0.156 56.137 56.287 0.011 0.000 0.868 142 K CB 1.882 34.371 32.500 -0.019 0.000 1.457 142 K HN 0.118 nan 8.250 nan 0.000 0.426 143 A N 1.167 123.956 122.820 -0.052 0.000 2.332 143 A HA 0.531 4.850 4.320 -0.000 0.000 0.300 143 A C -0.999 176.417 177.584 -0.279 0.000 1.153 143 A CA -0.569 51.345 52.037 -0.205 0.000 0.764 143 A CB 0.969 19.804 19.000 -0.275 0.000 1.174 143 A HN 0.479 nan 8.150 nan 0.000 0.467 144 T N 3.960 118.343 114.554 -0.285 0.000 2.801 144 T HA 0.407 4.756 4.350 -0.000 0.000 0.306 144 T C -0.113 174.399 174.700 -0.314 0.000 1.020 144 T CA -0.053 61.887 62.100 -0.267 0.000 0.948 144 T CB 0.077 68.842 68.868 -0.172 0.000 0.962 144 T HN 0.497 nan 8.240 nan 0.000 0.465 145 L N 3.950 124.939 121.223 -0.391 0.000 2.319 145 L HA 0.436 4.775 4.340 -0.000 0.000 0.280 145 L C -0.229 176.608 176.870 -0.055 0.000 1.099 145 L CA -0.632 54.020 54.840 -0.313 0.000 0.828 145 L CB 0.915 42.718 42.059 -0.428 0.000 1.150 145 L HN 0.338 nan 8.230 nan 0.000 0.442 146 V N 3.408 123.367 119.914 0.075 0.000 2.417 146 V HA 0.264 4.383 4.120 -0.000 0.000 0.291 146 V C -0.182 176.077 176.094 0.275 0.000 1.024 146 V CA -0.605 61.786 62.300 0.153 0.000 0.861 146 V CB 1.785 33.598 31.823 -0.016 0.000 0.985 146 V HN 0.855 nan 8.190 nan 0.000 0.436 147 c N 6.996 125.773 118.600 0.296 0.000 2.382 147 c HA 0.838 5.407 4.570 -0.000 0.000 0.327 147 c C -0.655 173.477 174.090 0.070 0.000 1.250 147 c CA -0.550 55.872 56.329 0.155 0.000 1.707 147 c CB 0.667 43.081 42.510 -0.160 0.000 2.272 147 c HN 0.832 nan 8.230 nan 0.000 0.506 148 L N 6.219 127.500 121.223 0.097 0.000 2.415 148 L HA 0.725 5.065 4.340 -0.000 0.000 0.268 148 L C 0.012 176.941 176.870 0.099 0.000 0.984 148 L CA -0.072 54.803 54.840 0.059 0.000 0.853 148 L CB 1.136 43.177 42.059 -0.031 0.000 1.215 148 L HN 0.882 nan 8.230 nan 0.000 0.419 149 A N 5.718 128.590 122.820 0.086 0.000 2.301 149 A HA 0.848 5.167 4.320 -0.000 0.000 0.298 149 A C -0.078 177.663 177.584 0.262 0.000 1.185 149 A CA -0.418 51.677 52.037 0.097 0.000 0.830 149 A CB 0.413 19.395 19.000 -0.030 0.000 1.112 149 A HN 0.787 nan 8.150 nan 0.000 0.508 150 R N 0.956 121.618 120.500 0.271 0.000 2.867 150 R HA 0.604 4.944 4.340 -0.000 0.000 0.268 150 R C 0.243 176.733 176.300 0.317 0.000 1.014 150 R CA -0.282 55.992 56.100 0.289 0.000 0.946 150 R CB 1.847 32.242 30.300 0.157 0.000 1.208 150 R HN 1.460 nan 8.270 nan 0.000 0.477 151 G N 2.172 111.071 108.800 0.165 0.000 2.193 151 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 151 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 151 G C -0.536 174.475 174.900 0.185 0.000 0.628 151 G CA 0.898 46.050 45.100 0.088 0.000 1.056 151 G HN 0.469 nan 8.290 nan 0.000 0.328 152 F N -0.094 119.957 119.950 0.168 0.000 2.668 152 F HA 0.884 5.411 4.527 -0.000 0.000 0.309 152 F C -1.017 175.041 175.800 0.429 0.000 1.117 152 F CA -2.848 55.230 58.000 0.131 0.000 0.951 152 F CB 1.488 40.470 39.000 -0.031 0.000 1.323 152 F HN 0.426 nan 8.300 nan 0.000 0.451 153 F N 2.942 123.129 119.950 0.395 0.000 2.639 153 F HA 0.642 5.169 4.527 -0.000 0.000 0.320 153 F C -2.934 173.175 175.800 0.514 0.000 1.128 153 F CA -1.743 56.499 58.000 0.403 0.000 1.037 153 F CB 2.198 41.386 39.000 0.312 0.000 1.288 153 F HN 0.410 nan 8.300 nan 0.000 0.463 154 P HA 0.184 nan 4.420 nan 0.000 0.312 154 P C -0.671 176.660 177.300 0.051 0.000 1.308 154 P CA -0.002 62.849 63.100 -0.414 0.000 0.743 154 P CB 0.752 32.203 31.700 -0.415 0.000 1.364 155 D N -1.491 118.709 120.400 -0.333 0.000 2.870 155 D HA -0.015 4.624 4.640 -0.000 0.000 0.241 155 D C -0.021 176.203 176.300 -0.127 0.000 1.234 155 D CA 0.067 53.969 54.000 -0.162 0.000 0.844 155 D CB -1.111 39.309 40.800 -0.632 0.000 1.051 155 D HN 0.377 nan 8.370 nan 0.000 0.469 156 H N 0.998 120.090 119.070 0.037 0.000 2.680 156 H HA 0.228 4.784 4.556 -0.000 0.000 0.224 156 H C 0.370 175.678 175.328 -0.033 0.000 1.866 156 H CA -0.275 55.817 56.048 0.073 0.000 1.302 156 H CB 0.253 30.081 29.762 0.110 0.000 1.709 156 H HN 0.169 nan 8.280 nan 0.000 0.537 157 V N -0.690 119.236 119.914 0.021 0.000 3.019 157 V HA 0.581 4.701 4.120 -0.000 0.000 0.317 157 V C -0.108 175.935 176.094 -0.085 0.000 1.094 157 V CA -1.117 61.106 62.300 -0.128 0.000 1.000 157 V CB 3.007 34.664 31.823 -0.276 0.000 1.060 157 V HN 0.293 nan 8.190 nan 0.000 0.443 158 E N 1.759 121.879 120.200 -0.133 0.000 2.409 158 E HA 0.459 4.808 4.350 -0.000 0.000 0.259 158 E C -1.167 175.377 176.600 -0.093 0.000 0.932 158 E CA -0.326 56.033 56.400 -0.068 0.000 0.809 158 E CB 2.157 31.841 29.700 -0.027 0.000 1.341 158 E HN 0.789 nan 8.360 nan 0.000 0.405 159 L N 2.324 123.488 121.223 -0.099 0.000 2.417 159 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 159 L C -0.792 175.988 176.870 -0.150 0.000 1.158 159 L CA 0.236 54.985 54.840 -0.152 0.000 0.819 159 L CB 0.656 42.615 42.059 -0.167 0.000 1.112 159 L HN 0.523 nan 8.230 nan 0.000 0.458 160 S N 2.016 117.598 115.700 -0.196 0.000 2.546 160 S HA 0.407 4.876 4.470 -0.000 0.000 0.272 160 S C -1.565 172.897 174.600 -0.231 0.000 1.140 160 S CA -0.780 57.312 58.200 -0.181 0.000 0.920 160 S CB 0.792 64.001 63.200 0.015 0.000 1.083 160 S HN 0.564 nan 8.310 nan 0.000 0.476 161 W N 1.195 122.345 121.300 -0.250 0.000 2.417 161 W HA 0.658 5.318 4.660 -0.000 0.000 0.317 161 W C -1.201 175.124 176.519 -0.323 0.000 1.121 161 W CA -0.150 57.110 57.345 -0.142 0.000 1.208 161 W CB 1.094 30.471 29.460 -0.139 0.000 1.253 161 W HN 0.668 nan 8.180 nan 0.000 0.533 162 W N 4.222 125.664 121.300 0.236 0.000 2.647 162 W HA 0.509 5.169 4.660 -0.000 0.000 0.328 162 W C -1.129 175.451 176.519 0.101 0.000 1.018 162 W CA -1.037 56.385 57.345 0.129 0.000 1.245 162 W CB 1.183 30.688 29.460 0.076 0.000 1.356 162 W HN 0.000 nan 8.180 nan 0.000 0.443 163 V N 5.881 125.925 119.914 0.216 0.000 2.409 163 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 163 V C 0.174 176.342 176.094 0.123 0.000 1.020 163 V CA -0.503 61.820 62.300 0.039 0.000 0.848 163 V CB 1.000 32.755 31.823 -0.115 0.000 0.990 163 V HN 0.710 nan 8.190 nan 0.000 0.430 164 N N 4.868 123.665 118.700 0.162 0.000 2.740 164 N HA -0.197 4.542 4.740 -0.000 0.000 0.248 164 N C 1.113 176.759 175.510 0.226 0.000 1.062 164 N CA 1.475 54.658 53.050 0.221 0.000 0.704 164 N CB -1.327 37.269 38.487 0.182 0.000 0.968 164 N HN 1.807 nan 8.380 nan 0.000 0.547 165 G N -1.288 107.686 108.800 0.290 0.000 2.245 165 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 165 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 165 G C 0.181 175.308 174.900 0.378 0.000 0.985 165 G CA 1.170 46.433 45.100 0.272 0.000 0.625 165 G HN 0.528 nan 8.290 nan 0.000 0.536 166 K N 0.877 121.467 120.400 0.317 0.000 2.159 166 K HA 0.540 4.860 4.320 -0.000 0.000 0.266 166 K C 0.294 176.991 176.600 0.163 0.000 0.975 166 K CA -0.551 55.889 56.287 0.255 0.000 0.865 166 K CB 1.334 33.921 32.500 0.145 0.000 1.087 166 K HN 0.346 nan 8.250 nan 0.000 0.446 167 E N 1.844 122.000 120.200 -0.073 0.000 2.404 167 E HA 0.201 4.550 4.350 -0.000 0.000 0.261 167 E C -1.197 175.298 176.600 -0.176 0.000 1.074 167 E CA -0.396 55.691 56.400 -0.521 0.000 0.917 167 E CB 0.972 30.175 29.700 -0.828 0.000 0.965 167 E HN 0.246 nan 8.360 nan 0.000 0.433 168 V N 2.970 122.765 119.914 -0.197 0.000 3.130 168 V HA 0.342 4.462 4.120 -0.000 0.000 0.310 168 V C -1.142 174.905 176.094 -0.078 0.000 1.158 168 V CA -0.291 61.996 62.300 -0.022 0.000 1.029 168 V CB 2.007 33.792 31.823 -0.063 0.000 1.057 168 V HN 0.930 nan 8.190 nan 0.000 0.436 169 H N 0.754 119.769 119.070 -0.092 0.000 3.412 169 H HA 0.338 4.893 4.556 -0.000 0.000 0.233 169 H C 1.010 176.292 175.328 -0.078 0.000 0.953 169 H CA 0.709 56.717 56.048 -0.066 0.000 1.049 169 H CB 0.164 29.892 29.762 -0.058 0.000 1.406 169 H HN 0.560 nan 8.280 nan 0.000 0.557 170 S N 0.570 116.296 115.700 0.043 0.000 2.544 170 S HA 0.297 4.767 4.470 -0.000 0.000 0.290 170 S C 1.586 176.135 174.600 -0.085 0.000 1.276 170 S CA 1.134 59.320 58.200 -0.024 0.000 1.075 170 S CB -0.214 62.961 63.200 -0.041 0.000 0.849 170 S HN 0.890 nan 8.310 nan 0.000 0.494 171 G N 2.448 111.197 108.800 -0.086 0.000 2.234 171 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 171 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 171 G C 0.350 175.142 174.900 -0.180 0.000 0.987 171 G CA 0.275 45.295 45.100 -0.133 0.000 0.625 171 G HN 1.934 nan 8.290 nan 0.000 0.532 172 V N -1.133 118.680 119.914 -0.167 0.000 2.649 172 V HA 0.839 4.959 4.120 -0.000 0.000 0.292 172 V C 0.232 176.311 176.094 -0.024 0.000 1.055 172 V CA 0.407 62.604 62.300 -0.171 0.000 1.023 172 V CB 1.861 33.623 31.823 -0.102 0.000 0.992 172 V HN 1.453 nan 8.190 nan 0.000 0.480 173 S N 3.169 118.895 115.700 0.043 0.000 2.511 173 S HA 0.463 4.932 4.470 -0.000 0.000 0.233 173 S C -0.304 174.372 174.600 0.127 0.000 1.104 173 S CA -0.365 57.876 58.200 0.068 0.000 1.129 173 S CB 0.602 63.819 63.200 0.028 0.000 1.159 173 S HN 1.115 nan 8.310 nan 0.000 0.451 174 T N 3.583 118.216 114.554 0.130 0.000 2.889 174 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 174 T C -0.229 174.531 174.700 0.099 0.000 0.995 174 T CA -0.492 61.682 62.100 0.124 0.000 1.092 174 T CB 0.529 69.448 68.868 0.085 0.000 0.954 174 T HN 0.549 nan 8.240 nan 0.000 0.506 175 D N 3.736 124.208 120.400 0.119 0.000 2.525 175 D HA 0.023 4.663 4.640 -0.000 0.000 0.235 175 D C -0.904 175.444 176.300 0.080 0.000 1.137 175 D CA -1.399 52.685 54.000 0.139 0.000 0.868 175 D CB 0.801 41.743 40.800 0.238 0.000 1.180 175 D HN 0.282 nan 8.370 nan 0.000 0.465 176 P HA -0.156 nan 4.420 nan 0.000 0.210 176 P C 0.242 177.530 177.300 -0.021 0.000 1.189 176 P CA 1.157 64.262 63.100 0.009 0.000 0.920 176 P CB 0.347 32.044 31.700 -0.005 0.000 0.782 177 Q N -0.216 119.530 119.800 -0.089 0.000 2.333 177 Q HA 0.573 4.912 4.340 -0.000 0.000 0.267 177 Q C -0.943 174.937 176.000 -0.200 0.000 1.012 177 Q CA -0.966 54.763 55.803 -0.122 0.000 0.824 177 Q CB 1.894 30.545 28.738 -0.144 0.000 1.290 177 Q HN 0.108 nan 8.270 nan 0.000 0.449 178 A N 3.084 125.891 122.820 -0.022 0.000 2.448 178 A HA 0.264 4.584 4.320 -0.000 0.000 0.239 178 A C -1.137 176.503 177.584 0.094 0.000 1.080 178 A CA 0.153 52.283 52.037 0.155 0.000 0.779 178 A CB 0.063 19.273 19.000 0.350 0.000 1.026 178 A HN 0.704 nan 8.150 nan 0.000 0.499 179 Y N -0.070 120.381 120.300 0.251 0.000 2.453 179 Y HA 0.367 4.917 4.550 -0.000 0.000 0.326 179 Y C 0.890 176.798 175.900 0.014 0.000 1.186 179 Y CA -0.639 57.546 58.100 0.141 0.000 1.200 179 Y CB 1.184 39.676 38.460 0.054 0.000 1.247 179 Y HN 0.468 nan 8.280 nan 0.000 0.482 180 K N 2.116 122.483 120.400 -0.054 0.000 2.180 180 K HA 0.030 4.350 4.320 -0.000 0.000 0.250 180 K C 0.539 177.003 176.600 -0.227 0.000 1.135 180 K CA 0.074 56.081 56.287 -0.466 0.000 1.037 180 K CB 0.571 32.786 32.500 -0.475 0.000 1.624 180 K HN 0.772 nan 8.250 nan 0.000 0.382 181 E N 1.113 121.213 120.200 -0.167 0.000 2.171 181 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 181 E C 0.594 177.117 176.600 -0.129 0.000 0.997 181 E CA 1.143 57.481 56.400 -0.103 0.000 0.810 181 E CB 0.319 29.978 29.700 -0.069 0.000 0.738 181 E HN 0.477 nan 8.360 nan 0.000 0.467 190 Y N 2.001 122.093 120.300 -0.345 0.000 2.545 190 Y HA 0.828 5.378 4.550 -0.000 0.000 0.324 190 Y C 1.018 176.566 175.900 -0.585 0.000 1.220 190 Y CA -0.235 57.576 58.100 -0.480 0.000 1.290 190 Y CB 2.092 40.164 38.460 -0.646 0.000 1.355 190 Y HN 0.674 nan 8.280 nan 0.000 0.516 191 S N 0.587 116.329 115.700 0.070 0.000 2.570 191 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 191 S C -2.212 172.697 174.600 0.516 0.000 1.149 191 S CA -0.674 57.734 58.200 0.348 0.000 0.837 191 S CB 1.770 65.085 63.200 0.193 0.000 1.124 191 S HN 0.507 nan 8.310 nan 0.000 0.465 192 L N 2.393 123.888 121.223 0.453 0.000 2.676 192 L HA 0.706 5.045 4.340 -0.000 0.000 0.262 192 L C -0.729 176.255 176.870 0.190 0.000 0.932 192 L CA 0.018 55.059 54.840 0.335 0.000 0.932 192 L CB 1.718 43.957 42.059 0.299 0.000 1.355 192 L HN 0.691 nan 8.230 nan 0.000 0.421 193 S N 3.001 118.796 115.700 0.159 0.000 2.664 193 S HA 0.959 5.429 4.470 -0.000 0.000 0.304 193 S C -0.506 174.158 174.600 0.107 0.000 1.099 193 S CA 0.071 58.324 58.200 0.088 0.000 1.003 193 S CB 1.912 65.131 63.200 0.032 0.000 1.092 193 S HN 1.183 nan 8.310 nan 0.000 0.525 194 S N 0.503 116.280 115.700 0.129 0.000 2.550 194 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 194 S C -1.460 173.354 174.600 0.357 0.000 1.145 194 S CA -1.026 57.314 58.200 0.232 0.000 0.852 194 S CB 1.298 64.646 63.200 0.247 0.000 1.119 194 S HN 1.146 nan 8.310 nan 0.000 0.465 195 R N 1.895 122.572 120.500 0.295 0.000 2.686 195 R HA 0.851 5.191 4.340 -0.000 0.000 0.286 195 R C -1.772 174.430 176.300 -0.162 0.000 0.969 195 R CA -1.040 55.131 56.100 0.118 0.000 0.898 195 R CB 1.425 31.727 30.300 0.004 0.000 1.183 195 R HN 0.530 nan 8.270 nan 0.000 0.456 196 L N 1.394 122.293 121.223 -0.540 0.000 2.409 196 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 196 L C -1.163 175.400 176.870 -0.511 0.000 0.980 196 L CA -0.569 53.771 54.840 -0.832 0.000 0.826 196 L CB 2.096 43.077 42.059 -1.798 0.000 1.268 196 L HN 0.785 nan 8.230 nan 0.000 0.407 197 R N 4.055 124.349 120.500 -0.344 0.000 2.494 197 R HA 0.851 5.190 4.340 -0.000 0.000 0.305 197 R C -1.262 174.928 176.300 -0.182 0.000 0.959 197 R CA -0.564 55.393 56.100 -0.237 0.000 0.864 197 R CB 1.808 32.009 30.300 -0.164 0.000 1.159 197 R HN 0.669 nan 8.270 nan 0.000 0.446 198 V N 0.235 120.077 119.914 -0.121 0.000 3.141 198 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 198 V C -0.121 176.009 176.094 0.060 0.000 1.157 198 V CA -0.946 61.327 62.300 -0.044 0.000 1.041 198 V CB 1.798 33.630 31.823 0.015 0.000 1.071 198 V HN 0.901 nan 8.190 nan 0.000 0.441 199 S N 1.070 116.845 115.700 0.126 0.000 2.584 199 S HA 0.494 4.964 4.470 -0.000 0.000 0.270 199 S C 1.257 176.001 174.600 0.239 0.000 1.346 199 S CA 0.109 58.401 58.200 0.153 0.000 1.018 199 S CB 1.037 64.334 63.200 0.162 0.000 0.899 199 S HN 2.052 nan 8.310 nan 0.000 0.542 200 A N 1.685 124.600 122.820 0.159 0.000 2.121 200 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 200 A C 2.033 179.670 177.584 0.088 0.000 1.154 200 A CA 1.407 53.546 52.037 0.170 0.000 0.679 200 A CB -1.353 17.662 19.000 0.024 0.000 0.795 200 A HN 0.916 nan 8.150 nan 0.000 0.458 201 T N -1.539 113.080 114.554 0.108 0.000 2.852 201 T HA -0.021 4.328 4.350 -0.000 0.000 0.256 201 T C 1.631 176.456 174.700 0.208 0.000 1.038 201 T CA 1.119 63.267 62.100 0.079 0.000 1.141 201 T CB -0.408 68.504 68.868 0.072 0.000 0.869 201 T HN 0.368 nan 8.240 nan 0.000 0.439 202 F N 0.956 121.019 119.950 0.188 0.000 2.171 202 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 202 F C 2.147 178.192 175.800 0.409 0.000 1.090 202 F CA 0.688 58.842 58.000 0.257 0.000 1.293 202 F CB -0.267 38.886 39.000 0.256 0.000 1.013 202 F HN 0.304 nan 8.300 nan 0.000 0.486 203 W N 0.042 121.650 121.300 0.513 0.000 2.436 203 W HA -0.205 4.454 4.660 -0.000 0.000 0.284 203 W C 1.652 178.375 176.519 0.341 0.000 1.225 203 W CA 1.498 59.087 57.345 0.407 0.000 1.271 203 W CB -0.510 29.091 29.460 0.235 0.000 1.114 203 W HN 0.070 nan 8.180 nan 0.000 0.559 204 H N 0.222 119.230 119.070 -0.103 0.000 2.495 204 H HA -0.022 4.533 4.556 -0.000 0.000 0.287 204 H C 0.954 176.156 175.328 -0.210 0.000 1.033 204 H CA 0.966 56.867 56.048 -0.245 0.000 1.307 204 H CB -0.551 29.175 29.762 -0.060 0.000 1.401 204 H HN -0.050 nan 8.280 nan 0.000 0.555 205 N N 2.056 120.736 118.700 -0.034 0.000 2.416 205 N HA -0.042 4.698 4.740 -0.000 0.000 0.271 205 N C -1.996 173.459 175.510 -0.091 0.000 1.245 205 N CA -1.097 51.898 53.050 -0.092 0.000 0.940 205 N CB 1.086 39.465 38.487 -0.180 0.000 1.175 205 N HN 0.075 nan 8.380 nan 0.000 0.483 206 P HA -0.011 nan 4.420 nan 0.000 0.231 206 P C 0.442 177.684 177.300 -0.097 0.000 1.158 206 P CA 0.723 63.764 63.100 -0.098 0.000 0.763 206 P CB 0.293 31.912 31.700 -0.135 0.000 0.805 207 R N -0.419 120.031 120.500 -0.082 0.000 2.586 207 R HA 0.255 4.594 4.340 -0.000 0.000 0.306 207 R C -0.316 176.027 176.300 0.072 0.000 1.079 207 R CA -0.305 55.743 56.100 -0.086 0.000 1.083 207 R CB -1.017 29.216 30.300 -0.111 0.000 1.306 207 R HN 0.100 nan 8.270 nan 0.000 0.567 208 N N 0.421 119.254 118.700 0.223 0.000 2.483 208 N HA 0.069 4.809 4.740 -0.000 0.000 0.267 208 N C -1.231 174.566 175.510 0.479 0.000 0.998 208 N CA -0.307 52.873 53.050 0.217 0.000 0.918 208 N CB 0.998 39.451 38.487 -0.056 0.000 1.215 208 N HN 0.182 nan 8.380 nan 0.000 0.500 209 H N 2.875 122.069 119.070 0.206 0.000 2.548 209 H HA 0.321 4.877 4.556 -0.000 0.000 0.331 209 H C -0.935 174.207 175.328 -0.310 0.000 1.093 209 H CA 0.058 55.966 56.048 -0.232 0.000 1.367 209 H CB 0.700 30.197 29.762 -0.441 0.000 1.455 209 H HN 0.306 nan 8.280 nan 0.000 0.519 210 F N 3.900 123.512 119.950 -0.563 0.000 2.539 210 F HA 0.411 4.938 4.527 -0.000 0.000 0.318 210 F C 0.180 175.733 175.800 -0.412 0.000 1.135 210 F CA -0.768 57.099 58.000 -0.222 0.000 0.915 210 F CB 1.590 40.657 39.000 0.111 0.000 1.176 210 F HN 0.346 nan 8.300 nan 0.000 0.440 211 R N 2.379 122.909 120.500 0.049 0.000 2.574 211 R HA 0.514 4.854 4.340 -0.000 0.000 0.288 211 R C -1.826 174.569 176.300 0.158 0.000 1.004 211 R CA -0.434 55.686 56.100 0.034 0.000 0.895 211 R CB 1.824 32.124 30.300 -0.000 0.000 1.191 211 R HN 0.843 nan 8.270 nan 0.000 0.444 212 c N 5.266 123.829 118.600 -0.063 0.000 2.225 212 c HA 0.354 4.924 4.570 -0.000 0.000 0.323 212 c C -0.063 173.906 174.090 -0.202 0.000 1.164 212 c CA -0.356 55.748 56.329 -0.376 0.000 1.565 212 c CB 0.307 42.452 42.510 -0.609 0.000 2.124 212 c HN 0.729 nan 8.230 nan 0.000 0.461 213 Q N 4.434 124.202 119.800 -0.054 0.000 2.303 213 Q HA 0.455 4.794 4.340 -0.000 0.000 0.257 213 Q C -1.258 174.697 176.000 -0.074 0.000 0.941 213 Q CA -0.126 55.661 55.803 -0.026 0.000 0.931 213 Q CB 1.627 30.414 28.738 0.082 0.000 1.215 213 Q HN 0.685 nan 8.270 nan 0.000 0.437 214 V N 5.529 125.369 119.914 -0.123 0.000 2.293 214 V HA 0.130 4.250 4.120 -0.000 0.000 0.275 214 V C -0.099 175.910 176.094 -0.142 0.000 1.021 214 V CA -0.452 61.755 62.300 -0.156 0.000 0.815 214 V CB 1.431 33.133 31.823 -0.202 0.000 1.025 214 V HN 0.746 nan 8.190 nan 0.000 0.448 215 Q N 4.412 124.125 119.800 -0.145 0.000 2.281 215 Q HA 0.274 4.614 4.340 -0.000 0.000 0.267 215 Q C -1.079 174.734 176.000 -0.312 0.000 1.053 215 Q CA -0.135 55.542 55.803 -0.209 0.000 0.905 215 Q CB 0.568 29.174 28.738 -0.220 0.000 1.195 215 Q HN 0.613 nan 8.270 nan 0.000 0.398 216 F N 3.911 123.611 119.950 -0.417 0.000 2.450 216 F HA 0.378 4.905 4.527 -0.000 0.000 0.332 216 F C -1.102 174.444 175.800 -0.424 0.000 1.093 216 F CA -0.660 57.106 58.000 -0.390 0.000 1.003 216 F CB 1.245 40.101 39.000 -0.239 0.000 1.151 216 F HN 0.625 nan 8.300 nan 0.000 0.474 217 H N 3.903 122.333 119.070 -1.067 0.000 2.685 217 H HA 0.511 5.066 4.556 -0.000 0.000 0.307 217 H C 0.358 174.997 175.328 -1.147 0.000 1.017 217 H CA -0.552 54.965 56.048 -0.885 0.000 1.237 217 H CB 1.135 30.445 29.762 -0.754 0.000 1.409 217 H HN 0.849 nan 8.280 nan 0.000 0.488 218 G N 2.074 110.514 108.800 -0.601 0.000 2.940 218 G HA2 0.363 4.323 3.960 -0.000 0.000 0.164 218 G HA3 0.363 4.323 3.960 -0.000 0.000 0.164 218 G C -0.604 174.165 174.900 -0.217 0.000 1.326 218 G CA -0.585 44.310 45.100 -0.341 0.000 1.020 218 G HN 0.239 nan 8.290 nan 0.000 0.586 219 L N -0.414 120.717 121.223 -0.154 0.000 2.468 219 L HA 0.619 4.959 4.340 -0.000 0.000 0.254 219 L C 1.010 177.816 176.870 -0.106 0.000 1.171 219 L CA 0.074 54.842 54.840 -0.121 0.000 0.809 219 L CB 1.335 43.332 42.059 -0.103 0.000 1.155 219 L HN 0.512 nan 8.230 nan 0.000 0.473 220 S N -1.460 114.195 115.700 -0.075 0.000 3.379 220 S HA 0.294 4.764 4.470 -0.000 0.000 0.273 220 S C 1.047 175.625 174.600 -0.036 0.000 1.027 220 S CA -0.408 57.756 58.200 -0.061 0.000 1.098 220 S CB 0.443 63.606 63.200 -0.062 0.000 1.317 220 S HN 0.631 nan 8.310 nan 0.000 0.715 221 E N 1.064 121.247 120.200 -0.028 0.000 2.147 221 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 221 E C 0.812 177.411 176.600 -0.001 0.000 1.005 221 E CA 1.591 57.983 56.400 -0.014 0.000 0.810 221 E CB -0.465 29.227 29.700 -0.014 0.000 0.736 221 E HN 0.664 nan 8.360 nan 0.000 0.460 222 E N 2.767 122.966 120.200 -0.003 0.000 2.780 222 E HA -0.076 4.274 4.350 -0.000 0.000 0.234 222 E C -0.076 176.544 176.600 0.034 0.000 1.425 222 E CA 0.180 56.588 56.400 0.013 0.000 1.481 222 E CB -0.775 28.928 29.700 0.006 0.000 1.357 222 E HN 0.094 nan 8.360 nan 0.000 0.431 223 D N 1.982 122.404 120.400 0.035 0.000 2.419 223 D HA -0.126 4.514 4.640 -0.000 0.000 0.281 223 D C -0.371 176.002 176.300 0.122 0.000 1.398 223 D CA 0.116 54.156 54.000 0.066 0.000 1.047 223 D CB 0.616 41.447 40.800 0.052 0.000 1.115 223 D HN 0.117 nan 8.370 nan 0.000 0.540 224 K N 3.935 124.441 120.400 0.178 0.000 3.045 224 K HA 0.057 4.377 4.320 -0.000 0.000 0.214 224 K C -0.699 176.109 176.600 0.347 0.000 1.213 224 K CA -0.560 55.846 56.287 0.198 0.000 1.111 224 K CB 0.338 32.928 32.500 0.150 0.000 1.454 224 K HN 0.571 nan 8.250 nan 0.000 0.498 225 W N 3.594 124.908 121.300 0.023 0.000 2.332 225 W HA 0.191 4.851 4.660 -0.000 0.000 0.306 225 W C -2.097 174.435 176.519 0.021 0.000 1.149 225 W CA -2.028 55.333 57.345 0.027 0.000 1.271 225 W CB 1.231 30.709 29.460 0.030 0.000 1.243 225 W HN 0.074 nan 8.180 nan 0.000 0.459 226 P HA -0.134 nan 4.420 nan 0.000 0.252 226 P C -0.273 176.868 177.300 -0.265 0.000 1.183 226 P CA 0.497 63.395 63.100 -0.336 0.000 0.973 226 P CB -0.093 31.338 31.700 -0.449 0.000 0.990 227 E N 2.519 122.665 120.200 -0.091 0.000 3.446 227 E HA -0.008 4.342 4.350 -0.000 0.000 0.221 227 E C 1.379 177.945 176.600 -0.057 0.000 1.014 227 E CA 1.384 57.768 56.400 -0.027 0.000 0.913 227 E CB -1.138 28.558 29.700 -0.007 0.000 0.913 227 E HN 0.678 nan 8.360 nan 0.000 0.561 228 G N 1.101 109.871 108.800 -0.049 0.000 4.260 228 G HA2 0.086 4.046 3.960 -0.000 0.000 0.164 228 G HA3 0.086 4.046 3.960 -0.000 0.000 0.164 228 G C -0.037 174.870 174.900 0.011 0.000 0.955 228 G CA 0.348 45.421 45.100 -0.045 0.000 0.797 228 G HN 0.761 nan 8.290 nan 0.000 0.516 229 S N 0.255 116.007 115.700 0.086 0.000 2.595 229 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 229 S C -3.306 171.537 174.600 0.404 0.000 1.145 229 S CA -0.634 57.687 58.200 0.203 0.000 0.825 229 S CB 1.593 64.917 63.200 0.206 0.000 1.107 229 S HN 0.107 nan 8.310 nan 0.000 0.461 230 P HA 0.158 nan 4.420 nan 0.000 0.266 230 P C -0.992 176.331 177.300 0.040 0.000 1.195 230 P CA -0.065 63.143 63.100 0.180 0.000 0.768 230 P CB 0.179 31.928 31.700 0.082 0.000 0.838 231 K N 4.932 125.195 120.400 -0.228 0.000 2.339 231 K HA 0.222 4.542 4.320 -0.000 0.000 0.286 231 K C -2.051 174.217 176.600 -0.553 0.000 1.050 231 K CA -1.742 54.039 56.287 -0.843 0.000 0.956 231 K CB 0.096 32.336 32.500 -0.432 0.000 0.990 231 K HN 0.279 nan 8.250 nan 0.000 0.475 232 P HA 0.055 nan 4.420 nan 0.000 0.266 232 P C -0.766 176.471 177.300 -0.104 0.000 1.586 232 P CA -0.388 62.565 63.100 -0.245 0.000 1.088 232 P CB 0.457 32.064 31.700 -0.154 0.000 1.584 233 V N 1.991 121.867 119.914 -0.063 0.000 2.973 233 V HA 0.424 4.543 4.120 -0.000 0.000 0.314 233 V C 0.989 177.103 176.094 0.034 0.000 1.066 233 V CA -0.824 61.447 62.300 -0.047 0.000 1.021 233 V CB 0.468 32.251 31.823 -0.068 0.000 1.076 233 V HN 0.506 nan 8.190 nan 0.000 0.462 234 T N 1.730 116.254 114.554 -0.049 0.000 2.933 234 T HA 0.383 4.733 4.350 -0.000 0.000 0.306 234 T C -0.311 174.387 174.700 -0.002 0.000 1.045 234 T CA -0.281 61.779 62.100 -0.066 0.000 1.143 234 T CB -0.140 68.698 68.868 -0.051 0.000 1.003 234 T HN 1.004 nan 8.240 nan 0.000 0.540 235 Q N 1.002 120.817 119.800 0.024 0.000 2.578 235 Q HA 0.462 4.802 4.340 -0.000 0.000 0.284 235 Q C -1.839 174.144 176.000 -0.029 0.000 0.960 235 Q CA -1.238 54.566 55.803 0.002 0.000 0.809 235 Q CB 1.220 29.972 28.738 0.024 0.000 1.462 235 Q HN 0.424 nan 8.270 nan 0.000 0.392 236 N N 1.105 119.769 118.700 -0.059 0.000 2.469 236 N HA 0.512 5.252 4.740 -0.000 0.000 0.253 236 N C -1.301 174.156 175.510 -0.088 0.000 0.970 236 N CA -0.227 52.773 53.050 -0.084 0.000 0.940 236 N CB 1.053 39.478 38.487 -0.102 0.000 1.128 236 N HN 0.513 nan 8.380 nan 0.000 0.503 237 I N 1.378 121.891 120.570 -0.095 0.000 2.378 237 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 237 I C -0.031 176.022 176.117 -0.106 0.000 0.992 237 I CA -0.396 60.846 61.300 -0.097 0.000 1.154 237 I CB 1.198 39.136 38.000 -0.104 0.000 1.315 237 I HN 0.352 nan 8.210 nan 0.000 0.448 238 S N 4.275 119.916 115.700 -0.097 0.000 2.667 238 S HA 0.928 5.398 4.470 -0.000 0.000 0.292 238 S C -0.780 173.775 174.600 -0.075 0.000 1.126 238 S CA -0.938 57.202 58.200 -0.099 0.000 0.881 238 S CB 2.352 65.486 63.200 -0.111 0.000 1.132 238 S HN 0.719 nan 8.310 nan 0.000 0.492 239 A N 1.096 123.872 122.820 -0.073 0.000 2.402 239 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 239 A C -0.879 176.682 177.584 -0.039 0.000 1.051 239 A CA -0.813 51.195 52.037 -0.048 0.000 0.716 239 A CB 0.949 19.924 19.000 -0.043 0.000 1.223 239 A HN 0.855 nan 8.150 nan 0.000 0.425 240 E N 1.242 121.419 120.200 -0.038 0.000 2.378 240 E HA 0.917 5.267 4.350 -0.000 0.000 0.265 240 E C -0.322 176.231 176.600 -0.077 0.000 0.932 240 E CA -0.799 55.547 56.400 -0.090 0.000 0.795 240 E CB 2.080 31.680 29.700 -0.167 0.000 1.296 240 E HN 1.323 nan 8.360 nan 0.000 0.438 241 A N -0.033 122.711 122.820 -0.126 0.000 2.599 241 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 241 A C -1.823 175.734 177.584 -0.046 0.000 1.101 241 A CA -0.980 51.047 52.037 -0.016 0.000 0.674 241 A CB 0.446 19.551 19.000 0.176 0.000 1.277 241 A HN 0.659 nan 8.150 nan 0.000 0.419 242 W N -0.252 121.219 121.300 0.285 0.000 2.474 242 W HA 0.556 5.216 4.660 -0.000 0.000 0.567 242 W C 1.386 177.943 176.519 0.065 0.000 1.678 242 W CA 0.339 57.833 57.345 0.248 0.000 1.707 242 W CB 0.086 29.618 29.460 0.121 0.000 2.723 242 W HN 1.030 nan 8.180 nan 0.000 0.739 243 G N 0.253 109.202 108.800 0.249 0.000 2.421 243 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.238 243 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.238 243 G C -0.357 174.013 174.900 -0.884 0.000 1.544 243 G CA -0.619 44.305 45.100 -0.293 0.000 1.044 243 G HN 0.447 nan 8.290 nan 0.000 0.537 244 R N 0.371 120.390 120.500 -0.803 0.000 2.486 244 R HA 0.252 4.591 4.340 -0.000 0.000 0.304 244 R C 0.787 176.850 176.300 -0.396 0.000 0.913 244 R CA 0.357 55.997 56.100 -0.768 0.000 1.124 244 R CB -0.481 29.505 30.300 -0.523 0.000 0.891 244 R HN 0.601 nan 8.270 nan 0.000 0.410 245 A N 4.118 126.805 122.820 -0.222 0.000 2.577 245 A HA -0.068 4.252 4.320 -0.000 0.000 0.233 245 A C -0.223 177.342 177.584 -0.033 0.000 1.076 245 A CA 0.575 52.608 52.037 -0.007 0.000 0.767 245 A CB 0.176 19.247 19.000 0.119 0.000 1.017 245 A HN 0.874 nan 8.150 nan 0.000 0.511 246 D N -0.864 119.541 120.400 0.009 0.000 2.391 246 D HA 0.573 5.212 4.640 -0.000 0.000 0.245 246 D C -0.566 175.740 176.300 0.010 0.000 1.069 246 D CA -0.116 53.883 54.000 -0.002 0.000 0.831 246 D CB 1.055 41.857 40.800 0.003 0.000 1.204 246 D HN 0.659 nan 8.370 nan 0.000 0.503 247 C N 0.000 119.301 119.300 0.002 0.000 2.653 247 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 247 C CA 0.000 59.022 59.018 0.007 0.000 1.963 247 C CB 0.000 27.745 27.740 0.009 0.000 2.134 247 C HN 0.000 nan 8.230 nan 0.000 0.568