REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vzk_1_G 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 0.000 174.729 174.700 0.049 0.000 1.109 8 T CA 0.000 62.115 62.100 0.024 0.000 1.349 8 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 9 P HA 0.381 nan 4.420 nan 0.000 0.271 9 P C -0.501 176.973 177.300 0.290 0.000 1.216 9 P CA -0.119 63.067 63.100 0.143 0.000 0.776 9 P CB 0.569 32.334 31.700 0.108 0.000 0.881 10 R N 1.279 121.905 120.500 0.209 0.000 2.537 10 R HA 0.350 4.688 4.340 -0.002 0.000 0.280 10 R C 1.325 177.709 176.300 0.139 0.000 1.058 10 R CA 0.538 56.728 56.100 0.150 0.000 1.057 10 R CB -0.388 29.960 30.300 0.080 0.000 0.973 10 R HN 0.863 nan 8.270 nan 0.000 0.438 11 G N 1.765 110.602 108.800 0.063 0.000 2.176 11 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.253 11 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.253 11 G C -0.260 174.530 174.900 -0.184 0.000 0.979 11 G CA -0.407 44.631 45.100 -0.103 0.000 0.641 11 G HN 0.475 nan 8.290 nan 0.000 0.530 12 F N 0.814 120.875 119.950 0.186 0.000 2.427 12 F HA 0.644 5.170 4.527 -0.002 0.000 0.346 12 F C 0.659 176.579 175.800 0.199 0.000 1.120 12 F CA -0.535 57.606 58.000 0.235 0.000 1.033 12 F CB 2.035 41.263 39.000 0.381 0.000 1.126 12 F HN 0.340 nan 8.300 nan 0.000 0.462 13 V N 1.320 121.418 119.914 0.306 0.000 2.960 13 V HA 0.911 5.029 4.120 -0.002 0.000 0.315 13 V C -1.138 174.986 176.094 0.051 0.000 1.087 13 V CA -0.945 61.470 62.300 0.192 0.000 0.982 13 V CB 1.863 33.844 31.823 0.263 0.000 1.039 13 V HN 0.426 nan 8.190 nan 0.000 0.437 14 V N 2.805 122.713 119.914 -0.010 0.000 2.577 14 V HA 0.494 4.613 4.120 -0.002 0.000 0.303 14 V C -0.880 175.230 176.094 0.027 0.000 1.042 14 V CA -0.395 61.851 62.300 -0.090 0.000 0.872 14 V CB 1.424 33.102 31.823 -0.242 0.000 0.998 14 V HN 1.235 nan 8.190 nan 0.000 0.423 15 H N 2.910 121.950 119.070 -0.050 0.000 2.466 15 H HA 0.784 5.339 4.556 -0.003 0.000 0.338 15 H C -0.223 175.123 175.328 0.031 0.000 1.091 15 H CA 0.050 56.108 56.048 0.016 0.000 1.207 15 H CB 1.715 31.504 29.762 0.044 0.000 1.466 15 H HN 0.786 nan 8.280 nan 0.000 0.493 16 T N 2.417 116.706 114.554 -0.442 0.000 2.893 16 T HA 0.854 5.203 4.350 -0.002 0.000 0.293 16 T C -0.792 173.648 174.700 -0.434 0.000 1.027 16 T CA -0.451 61.452 62.100 -0.329 0.000 0.988 16 T CB 1.708 70.484 68.868 -0.154 0.000 1.043 16 T HN 0.899 nan 8.240 nan 0.000 0.461 17 A N 2.690 125.363 122.820 -0.245 0.000 2.608 17 A HA 0.876 5.194 4.320 -0.002 0.000 0.292 17 A C -3.232 174.227 177.584 -0.208 0.000 1.066 17 A CA -1.658 50.229 52.037 -0.250 0.000 0.676 17 A CB 1.338 20.132 19.000 -0.343 0.000 1.277 17 A HN 0.676 nan 8.150 nan 0.000 0.413 18 P HA 0.378 nan 4.420 nan 0.000 0.282 18 P C -0.163 176.992 177.300 -0.241 0.000 1.262 18 P CA 0.038 63.042 63.100 -0.160 0.000 0.773 18 P CB 1.376 33.013 31.700 -0.106 0.000 0.879 19 V N 2.067 121.864 119.914 -0.195 0.000 3.252 19 V HA 0.301 4.419 4.120 -0.002 0.000 0.320 19 V C 1.488 177.516 176.094 -0.109 0.000 1.459 19 V CA 0.414 62.590 62.300 -0.208 0.000 1.095 19 V CB -0.150 31.498 31.823 -0.291 0.000 0.997 19 V HN 0.858 nan 8.190 nan 0.000 0.469 20 G N 1.088 109.844 108.800 -0.073 0.000 2.182 20 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.248 20 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.248 20 G C 0.628 175.517 174.900 -0.020 0.000 1.042 20 G CA 0.656 45.731 45.100 -0.040 0.000 0.775 20 G HN 0.467 nan 8.290 nan 0.000 0.501 21 L N -0.714 120.499 121.223 -0.016 0.000 2.141 21 L HA 0.345 4.683 4.340 -0.002 0.000 0.209 21 L C 1.927 178.813 176.870 0.025 0.000 1.094 21 L CA 1.744 56.593 54.840 0.015 0.000 0.763 21 L CB -0.240 41.832 42.059 0.022 0.000 0.908 21 L HN 0.661 nan 8.230 nan 0.000 0.437 22 A N -1.280 121.546 122.820 0.010 0.000 2.435 22 A HA 0.422 4.741 4.320 -0.002 0.000 0.296 22 A C -1.013 176.570 177.584 -0.001 0.000 1.147 22 A CA -0.483 51.559 52.037 0.009 0.000 0.775 22 A CB 1.061 20.066 19.000 0.009 0.000 1.340 22 A HN 0.025 nan 8.150 nan 0.000 0.427 23 D N 0.320 120.720 120.400 -0.001 0.000 2.781 23 D HA 0.339 4.978 4.640 -0.002 0.000 0.254 23 D C -0.355 175.941 176.300 -0.007 0.000 1.213 23 D CA 0.055 54.052 54.000 -0.005 0.000 0.994 23 D CB 0.170 40.969 40.800 -0.002 0.000 1.019 23 D HN 0.437 nan 8.370 nan 0.000 0.514 24 D N 0.031 120.425 120.400 -0.010 0.000 2.516 24 D HA 0.149 4.788 4.640 -0.002 0.000 0.241 24 D C 1.497 177.788 176.300 -0.016 0.000 1.246 24 D CA 0.130 54.124 54.000 -0.011 0.000 0.808 24 D CB -0.332 40.463 40.800 -0.008 0.000 1.147 24 D HN 0.241 nan 8.370 nan 0.000 0.527 25 G N 0.905 109.692 108.800 -0.022 0.000 2.166 25 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.260 25 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.260 25 G C 0.333 175.214 174.900 -0.032 0.000 0.986 25 G CA 0.297 45.380 45.100 -0.028 0.000 0.683 25 G HN 0.521 nan 8.290 nan 0.000 0.527 26 R N 0.711 121.194 120.500 -0.029 0.000 2.500 26 R HA 0.302 4.641 4.340 -0.002 0.000 0.275 26 R C -0.621 175.656 176.300 -0.038 0.000 1.051 26 R CA -0.574 55.509 56.100 -0.028 0.000 1.088 26 R CB 0.269 30.558 30.300 -0.019 0.000 1.063 26 R HN 0.102 nan 8.270 nan 0.000 0.511 27 D N 2.396 122.771 120.400 -0.042 0.000 2.451 27 D HA -0.021 4.618 4.640 -0.002 0.000 0.254 27 D C 0.319 176.601 176.300 -0.030 0.000 1.204 27 D CA 0.658 54.627 54.000 -0.051 0.000 0.896 27 D CB 0.738 41.504 40.800 -0.057 0.000 1.136 27 D HN 0.443 nan 8.370 nan 0.000 0.499 28 D N 1.192 121.583 120.400 -0.015 0.000 2.538 28 D HA 0.047 4.686 4.640 -0.002 0.000 0.241 28 D C -0.365 175.968 176.300 0.055 0.000 1.297 28 D CA -0.476 53.529 54.000 0.008 0.000 0.804 28 D CB -0.668 40.134 40.800 0.004 0.000 1.122 28 D HN 0.252 nan 8.370 nan 0.000 0.519 29 F N 1.353 121.234 119.950 -0.115 0.000 2.539 29 F HA 0.585 5.111 4.527 -0.002 0.000 0.328 29 F C -1.291 174.487 175.800 -0.036 0.000 1.148 29 F CA -0.191 57.758 58.000 -0.085 0.000 0.940 29 F CB 2.001 40.923 39.000 -0.131 0.000 1.194 29 F HN -0.282 nan 8.300 nan 0.000 0.438 30 T N 5.718 120.074 114.554 -0.331 0.000 2.841 30 T HA 0.598 4.947 4.350 -0.002 0.000 0.283 30 T C -1.122 173.406 174.700 -0.286 0.000 1.000 30 T CA -0.627 61.362 62.100 -0.186 0.000 0.977 30 T CB 1.872 70.654 68.868 -0.143 0.000 0.979 30 T HN 0.308 nan 8.240 nan 0.000 0.446 31 V N 4.032 123.909 119.914 -0.062 0.000 2.409 31 V HA 0.516 4.635 4.120 -0.002 0.000 0.291 31 V C -0.626 175.418 176.094 -0.084 0.000 1.020 31 V CA -0.892 61.343 62.300 -0.110 0.000 0.848 31 V CB 1.486 33.248 31.823 -0.101 0.000 0.990 31 V HN 0.667 nan 8.190 nan 0.000 0.430 32 L N 4.792 125.957 121.223 -0.097 0.000 2.295 32 L HA 0.951 5.290 4.340 -0.002 0.000 0.285 32 L C 0.037 176.919 176.870 0.019 0.000 1.035 32 L CA -0.077 54.725 54.840 -0.063 0.000 0.806 32 L CB 1.196 43.214 42.059 -0.069 0.000 1.214 32 L HN 0.856 nan 8.230 nan 0.000 0.426 33 A N 2.917 125.795 122.820 0.097 0.000 2.547 33 A HA 0.666 4.984 4.320 -0.002 0.000 0.297 33 A C -1.194 176.509 177.584 0.199 0.000 1.056 33 A CA -0.475 51.624 52.037 0.104 0.000 0.688 33 A CB 1.583 20.492 19.000 -0.152 0.000 1.282 33 A HN 0.644 nan 8.150 nan 0.000 0.400 34 S N 0.254 115.997 115.700 0.071 0.000 2.480 34 S HA 0.442 4.910 4.470 -0.002 0.000 0.286 34 S C 1.418 176.035 174.600 0.029 0.000 1.180 34 S CA 0.309 58.346 58.200 -0.272 0.000 1.075 34 S CB 0.632 63.532 63.200 -0.501 0.000 0.996 34 S HN 1.429 nan 8.310 nan 0.000 0.487 35 T N 2.214 116.717 114.554 -0.084 0.000 3.051 35 T HA 0.279 4.627 4.350 -0.002 0.000 0.269 35 T C 0.564 175.169 174.700 -0.160 0.000 1.127 35 T CA 0.524 62.507 62.100 -0.195 0.000 1.107 35 T CB -0.185 68.522 68.868 -0.268 0.000 0.898 35 T HN 0.727 nan 8.240 nan 0.000 0.517 36 A N 1.634 124.370 122.820 -0.140 0.000 2.374 36 A HA 0.755 5.074 4.320 -0.002 0.000 0.317 36 A C -2.910 174.638 177.584 -0.060 0.000 1.094 36 A CA -2.456 49.521 52.037 -0.101 0.000 0.765 36 A CB 1.087 20.023 19.000 -0.108 0.000 1.268 36 A HN 0.093 nan 8.150 nan 0.000 0.438 37 P HA 0.299 nan 4.420 nan 0.000 0.266 37 P C -0.510 176.797 177.300 0.011 0.000 1.186 37 P CA 0.497 63.600 63.100 0.005 0.000 0.767 37 P CB 0.619 32.324 31.700 0.008 0.000 0.820 38 A N 1.472 124.316 122.820 0.041 0.000 2.455 38 A HA 0.613 4.932 4.320 -0.002 0.000 0.300 38 A C -0.244 177.387 177.584 0.078 0.000 1.040 38 A CA -0.496 51.586 52.037 0.074 0.000 0.697 38 A CB 0.818 19.893 19.000 0.124 0.000 1.265 38 A HN 0.518 nan 8.150 nan 0.000 0.407 39 T N -0.425 114.175 114.554 0.077 0.000 2.884 39 T HA 0.518 4.866 4.350 -0.002 0.000 0.298 39 T C -0.088 174.659 174.700 0.078 0.000 0.998 39 T CA -0.483 61.657 62.100 0.066 0.000 1.124 39 T CB 1.194 70.093 68.868 0.051 0.000 0.931 39 T HN 1.301 nan 8.240 nan 0.000 0.531 40 V N 2.203 122.158 119.914 0.069 0.000 2.680 40 V HA 0.712 4.831 4.120 -0.002 0.000 0.309 40 V C -0.734 175.388 176.094 0.046 0.000 1.052 40 V CA -0.529 61.812 62.300 0.070 0.000 0.908 40 V CB 2.388 34.262 31.823 0.085 0.000 1.001 40 V HN 1.173 nan 8.190 nan 0.000 0.431 41 S N 4.437 120.151 115.700 0.024 0.000 2.557 41 S HA 0.940 5.408 4.470 -0.002 0.000 0.291 41 S C -0.609 173.955 174.600 -0.061 0.000 1.116 41 S CA -0.229 57.965 58.200 -0.010 0.000 0.992 41 S CB 1.692 64.881 63.200 -0.019 0.000 1.028 41 S HN 1.356 nan 8.310 nan 0.000 0.484 42 A N 1.893 124.636 122.820 -0.129 0.000 2.549 42 A HA 0.889 5.208 4.320 -0.002 0.000 0.297 42 A C -0.764 176.452 177.584 -0.614 0.000 1.061 42 A CA -0.891 50.932 52.037 -0.357 0.000 0.690 42 A CB 1.242 20.075 19.000 -0.279 0.000 1.287 42 A HN 1.308 nan 8.150 nan 0.000 0.402 43 V N -1.196 118.222 119.914 -0.827 0.000 2.962 43 V HA 1.006 5.124 4.120 -0.002 0.000 0.313 43 V C -0.950 174.590 176.094 -0.923 0.000 1.099 43 V CA -1.033 60.833 62.300 -0.722 0.000 0.971 43 V CB 1.372 33.027 31.823 -0.279 0.000 1.028 43 V HN 0.859 nan 8.190 nan 0.000 0.430 44 F N -0.758 119.198 119.950 0.010 0.000 2.664 44 F HA 0.681 5.208 4.527 -0.001 0.000 0.317 44 F C 0.629 176.436 175.800 0.012 0.000 1.108 44 F CA -0.835 57.172 58.000 0.011 0.000 0.957 44 F CB 1.796 40.802 39.000 0.011 0.000 1.365 44 F HN 0.725 nan 8.300 nan 0.000 0.475 45 T N 0.436 115.125 114.554 0.225 0.000 2.934 45 T HA 0.068 4.416 4.350 -0.002 0.000 0.321 45 T C 0.701 175.474 174.700 0.123 0.000 1.080 45 T CA 0.297 62.478 62.100 0.135 0.000 1.132 45 T CB 0.268 69.201 68.868 0.109 0.000 1.039 45 T HN 0.645 nan 8.240 nan 0.000 0.543 46 R N 2.482 123.032 120.500 0.084 0.000 2.586 46 R HA 0.237 4.576 4.340 -0.002 0.000 0.336 46 R C 0.658 176.991 176.300 0.054 0.000 1.060 46 R CA -0.333 55.806 56.100 0.065 0.000 1.079 46 R CB 0.435 30.768 30.300 0.055 0.000 1.317 46 R HN 0.490 nan 8.270 nan 0.000 0.568 47 S N 1.053 116.792 115.700 0.065 0.000 2.558 47 S HA -0.015 4.454 4.470 -0.002 0.000 0.293 47 S C 1.404 176.044 174.600 0.067 0.000 1.292 47 S CA -0.279 57.969 58.200 0.079 0.000 1.063 47 S CB 0.534 63.795 63.200 0.101 0.000 0.831 47 S HN 0.275 nan 8.310 nan 0.000 0.499 48 R N 3.100 123.650 120.500 0.083 0.000 2.193 48 R HA -0.047 4.291 4.340 -0.002 0.000 0.229 48 R C 0.606 176.866 176.300 -0.067 0.000 1.110 48 R CA 1.210 57.323 56.100 0.022 0.000 0.988 48 R CB -0.426 29.909 30.300 0.059 0.000 0.871 48 R HN 0.697 nan 8.270 nan 0.000 0.458 49 F N 0.693 120.639 119.950 -0.006 0.000 2.730 49 F HA 0.325 4.850 4.527 -0.003 0.000 0.295 49 F C 0.754 176.545 175.800 -0.015 0.000 1.143 49 F CA -0.656 57.337 58.000 -0.011 0.000 1.367 49 F CB 0.028 39.022 39.000 -0.010 0.000 0.970 49 F HN -0.142 nan 8.300 nan 0.000 0.514 50 A N 0.793 123.653 122.820 0.067 0.000 2.584 50 A HA 0.350 4.669 4.320 -0.002 0.000 0.239 50 A C 1.124 178.712 177.584 0.007 0.000 1.043 50 A CA 0.547 52.605 52.037 0.035 0.000 0.756 50 A CB -0.421 18.579 19.000 -0.000 0.000 0.963 50 A HN 0.430 nan 8.150 nan 0.000 0.511 51 G N 2.486 111.293 108.800 0.012 0.000 2.569 51 G HA2 0.421 4.379 3.960 -0.002 0.000 0.249 51 G HA3 0.421 4.379 3.960 -0.002 0.000 0.249 51 G C -0.896 173.976 174.900 -0.046 0.000 1.216 51 G CA -0.653 44.440 45.100 -0.011 0.000 0.845 51 G HN 0.551 nan 8.290 nan 0.000 0.568 52 P HA -0.130 nan 4.420 nan 0.000 0.218 52 P C 1.881 179.141 177.300 -0.067 0.000 1.146 52 P CA 1.250 64.311 63.100 -0.064 0.000 0.813 52 P CB 0.168 31.831 31.700 -0.061 0.000 0.778 53 S N -0.213 115.455 115.700 -0.054 0.000 2.383 53 S HA -0.100 4.369 4.470 -0.002 0.000 0.229 53 S C 2.086 176.618 174.600 -0.114 0.000 1.030 53 S CA 1.301 59.473 58.200 -0.047 0.000 1.002 53 S CB -1.089 62.109 63.200 -0.004 0.000 0.829 53 S HN 0.024 nan 8.310 nan 0.000 0.467 54 V N 1.219 121.045 119.914 -0.146 0.000 2.427 54 V HA -0.105 4.014 4.120 -0.002 0.000 0.248 54 V C 2.275 178.130 176.094 -0.398 0.000 1.051 54 V CA 1.228 63.345 62.300 -0.305 0.000 1.048 54 V CB -0.670 31.044 31.823 -0.181 0.000 0.666 54 V HN 0.336 nan 8.190 nan 0.000 0.456 55 V N -0.075 119.703 119.914 -0.228 0.000 2.343 55 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 55 V C 2.283 178.271 176.094 -0.176 0.000 1.051 55 V CA 1.936 64.126 62.300 -0.184 0.000 1.036 55 V CB -0.505 31.251 31.823 -0.112 0.000 0.654 55 V HN 0.441 nan 8.190 nan 0.000 0.451 56 L N -1.030 120.105 121.223 -0.146 0.000 2.056 56 L HA -0.178 4.160 4.340 -0.002 0.000 0.207 56 L C 2.681 179.476 176.870 -0.125 0.000 1.078 56 L CA 1.369 56.147 54.840 -0.103 0.000 0.749 56 L CB -0.813 41.208 42.059 -0.064 0.000 0.901 56 L HN 0.380 nan 8.230 nan 0.000 0.433 57 C N -0.028 119.147 119.300 -0.210 0.000 2.413 57 C HA -0.177 4.282 4.460 -0.002 0.000 0.276 57 C C 2.959 177.820 174.990 -0.215 0.000 1.236 57 C CA 0.786 59.675 59.018 -0.214 0.000 1.735 57 C CB -1.001 26.517 27.740 -0.370 0.000 2.031 57 C HN 0.444 nan 8.230 nan 0.000 0.474 58 R N 0.691 120.936 120.500 -0.427 0.000 2.080 58 R HA -0.168 4.171 4.340 -0.002 0.000 0.236 58 R C 2.143 178.427 176.300 -0.026 0.000 1.137 58 R CA 1.773 57.775 56.100 -0.162 0.000 0.943 58 R CB -0.421 29.776 30.300 -0.172 0.000 0.846 58 R HN 0.660 nan 8.270 nan 0.000 0.431 59 E N 0.233 120.399 120.200 -0.057 0.000 2.070 59 E HA -0.253 4.096 4.350 -0.002 0.000 0.197 59 E C 2.042 178.646 176.600 0.007 0.000 1.004 59 E CA 1.487 57.875 56.400 -0.020 0.000 0.805 59 E CB -0.192 29.490 29.700 -0.030 0.000 0.744 59 E HN 0.414 nan 8.360 nan 0.000 0.451 60 A N 0.946 123.770 122.820 0.008 0.000 1.933 60 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 60 A C 2.406 180.028 177.584 0.063 0.000 1.175 60 A CA 1.586 53.642 52.037 0.033 0.000 0.628 60 A CB -0.526 18.494 19.000 0.033 0.000 0.814 60 A HN 0.257 nan 8.150 nan 0.000 0.444 61 V N -3.590 116.382 119.914 0.096 0.000 3.649 61 V HA 0.431 4.550 4.120 -0.002 0.000 0.275 61 V C 2.053 178.201 176.094 0.090 0.000 1.281 61 V CA 0.855 63.224 62.300 0.114 0.000 1.143 61 V CB -0.840 31.093 31.823 0.183 0.000 0.892 61 V HN 0.456 nan 8.190 nan 0.000 0.441 62 A N 2.301 125.163 122.820 0.071 0.000 1.978 62 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 62 A C 1.872 179.482 177.584 0.044 0.000 1.170 62 A CA 2.046 54.116 52.037 0.055 0.000 0.636 62 A CB -0.671 18.352 19.000 0.038 0.000 0.810 62 A HN 0.810 nan 8.150 nan 0.000 0.448 63 D N -2.279 118.145 120.400 0.041 0.000 2.339 63 D HA 0.268 4.906 4.640 -0.002 0.000 0.217 63 D C 1.119 177.442 176.300 0.038 0.000 1.050 63 D CA 0.806 54.827 54.000 0.035 0.000 0.856 63 D CB -0.677 40.142 40.800 0.030 0.000 0.922 63 D HN 0.805 nan 8.370 nan 0.000 0.518 64 G N -0.075 108.753 108.800 0.046 0.000 2.143 64 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.248 64 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.248 64 G C -0.021 174.909 174.900 0.050 0.000 0.991 64 G CA 0.224 45.352 45.100 0.047 0.000 0.689 64 G HN 0.535 nan 8.290 nan 0.000 0.522 65 Q N -0.246 119.586 119.800 0.053 0.000 2.310 65 Q HA 0.807 5.145 4.340 -0.002 0.000 0.270 65 Q C -0.203 175.834 176.000 0.062 0.000 1.025 65 Q CA 0.561 56.396 55.803 0.053 0.000 0.772 65 Q CB 1.831 30.594 28.738 0.042 0.000 1.253 65 Q HN 1.448 nan 8.270 nan 0.000 0.450 66 A N 3.021 125.885 122.820 0.073 0.000 2.608 66 A HA 0.681 5.000 4.320 -0.002 0.000 0.292 66 A C -0.825 176.817 177.584 0.095 0.000 1.066 66 A CA -0.609 51.476 52.037 0.080 0.000 0.676 66 A CB 1.383 20.435 19.000 0.088 0.000 1.277 66 A HN 0.728 nan 8.150 nan 0.000 0.413 67 R N -0.071 120.485 120.500 0.093 0.000 2.509 67 R HA 0.446 4.785 4.340 -0.002 0.000 0.297 67 R C 0.636 177.011 176.300 0.125 0.000 0.951 67 R CA 0.606 56.770 56.100 0.107 0.000 1.103 67 R CB 1.449 31.808 30.300 0.098 0.000 1.283 67 R HN 1.323 nan 8.270 nan 0.000 0.534 68 G N -0.277 108.586 108.800 0.104 0.000 2.325 68 G HA2 0.320 4.279 3.960 -0.002 0.000 0.295 68 G HA3 0.320 4.279 3.960 -0.002 0.000 0.295 68 G C -2.022 172.905 174.900 0.045 0.000 1.274 68 G CA -0.273 44.879 45.100 0.087 0.000 0.857 68 G HN -0.027 nan 8.290 nan 0.000 0.499 69 V N -0.680 119.237 119.914 0.004 0.000 2.852 69 V HA 0.662 4.780 4.120 -0.002 0.000 0.300 69 V C -1.120 174.919 176.094 -0.091 0.000 1.205 69 V CA -0.526 61.763 62.300 -0.018 0.000 0.940 69 V CB 1.447 33.279 31.823 0.015 0.000 1.047 69 V HN 1.590 nan 8.190 nan 0.000 0.429 70 V N 7.594 127.431 119.914 -0.128 0.000 2.465 70 V HA 0.767 4.886 4.120 -0.002 0.000 0.279 70 V C -0.623 175.334 176.094 -0.229 0.000 1.045 70 V CA 0.222 62.365 62.300 -0.262 0.000 0.938 70 V CB 1.723 33.365 31.823 -0.302 0.000 0.986 70 V HN 0.822 nan 8.190 nan 0.000 0.467 71 V N 7.634 127.361 119.914 -0.312 0.000 2.531 71 V HA 0.517 4.636 4.120 -0.002 0.000 0.301 71 V C -0.649 175.322 176.094 -0.206 0.000 1.034 71 V CA -0.602 61.590 62.300 -0.179 0.000 0.865 71 V CB 1.580 33.334 31.823 -0.115 0.000 0.995 71 V HN 0.740 nan 8.190 nan 0.000 0.424 72 L N 4.340 125.515 121.223 -0.080 0.000 2.313 72 L HA 0.882 5.221 4.340 -0.002 0.000 0.283 72 L C 0.288 177.180 176.870 0.037 0.000 1.013 72 L CA -0.157 54.668 54.840 -0.025 0.000 0.816 72 L CB 1.792 43.834 42.059 -0.028 0.000 1.236 72 L HN 0.762 nan 8.230 nan 0.000 0.419 73 A N 2.422 125.259 122.820 0.028 0.000 2.337 73 A HA 0.854 5.173 4.320 -0.002 0.000 0.329 73 A C 0.384 177.995 177.584 0.046 0.000 1.146 73 A CA -0.522 51.536 52.037 0.034 0.000 0.800 73 A CB 0.816 19.824 19.000 0.013 0.000 1.220 73 A HN 0.760 nan 8.150 nan 0.000 0.472 74 R N -0.549 119.981 120.500 0.050 0.000 3.963 74 R HA -0.135 4.203 4.340 -0.002 0.000 0.394 74 R C -0.375 175.973 176.300 0.081 0.000 1.131 74 R CA 1.395 57.525 56.100 0.051 0.000 1.059 74 R CB -2.041 28.279 30.300 0.034 0.000 1.614 74 R HN 0.766 nan 8.270 nan 0.000 0.546 75 N N -0.993 117.782 118.700 0.125 0.000 2.503 75 N HA 0.513 5.252 4.740 -0.002 0.000 0.287 75 N C 0.242 175.860 175.510 0.179 0.000 1.096 75 N CA 0.325 53.476 53.050 0.168 0.000 0.936 75 N CB 1.682 40.335 38.487 0.276 0.000 1.570 75 N HN 0.043 nan 8.380 nan 0.000 0.504 76 A N 3.135 126.004 122.820 0.081 0.000 2.016 76 A HA 0.011 4.329 4.320 -0.002 0.000 0.217 76 A C 0.850 178.422 177.584 -0.020 0.000 1.162 76 A CA 1.022 53.087 52.037 0.047 0.000 0.662 76 A CB -0.529 18.485 19.000 0.023 0.000 0.812 76 A HN 0.860 nan 8.150 nan 0.000 0.450 77 N N -1.284 117.334 118.700 -0.138 0.000 2.696 77 N HA -0.136 4.602 4.740 -0.002 0.000 0.256 77 N C -1.030 174.389 175.510 -0.152 0.000 1.031 77 N CA 0.897 53.754 53.050 -0.322 0.000 0.730 77 N CB -1.509 36.579 38.487 -0.664 0.000 0.894 77 N HN 0.210 nan 8.380 nan 0.000 0.544 78 V N 0.551 120.422 119.914 -0.072 0.000 2.656 78 V HA 0.814 4.933 4.120 -0.002 0.000 0.307 78 V C 1.046 177.158 176.094 0.031 0.000 1.051 78 V CA -0.297 62.002 62.300 -0.001 0.000 0.893 78 V CB 1.396 33.237 31.823 0.030 0.000 0.999 78 V HN 0.788 nan 8.190 nan 0.000 0.426 79 A N 3.121 125.996 122.820 0.092 0.000 2.872 79 A HA -0.177 4.141 4.320 -0.002 0.000 0.273 79 A C 1.055 178.671 177.584 0.052 0.000 1.442 79 A CA 1.353 53.474 52.037 0.140 0.000 0.801 79 A CB -2.103 17.004 19.000 0.179 0.000 1.031 79 A HN 1.536 nan 8.150 nan 0.000 0.582 80 T N -3.202 111.353 114.554 0.001 0.000 3.092 80 T HA 0.536 4.884 4.350 -0.002 0.000 0.258 80 T C 2.052 176.736 174.700 -0.027 0.000 1.031 80 T CA 1.196 63.278 62.100 -0.029 0.000 0.925 80 T CB 0.233 69.049 68.868 -0.086 0.000 1.036 80 T HN 2.560 nan 8.240 nan 0.000 0.544 81 G N 1.890 110.679 108.800 -0.017 0.000 2.562 81 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.250 81 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.250 81 G C 0.299 175.182 174.900 -0.029 0.000 1.269 81 G CA -0.082 45.007 45.100 -0.019 0.000 0.919 81 G HN 0.526 nan 8.290 nan 0.000 0.574 82 L N 0.625 121.835 121.223 -0.022 0.000 2.109 82 L HA 0.210 4.549 4.340 -0.002 0.000 0.207 82 L C 2.584 179.443 176.870 -0.019 0.000 1.086 82 L CA 2.887 57.715 54.840 -0.021 0.000 0.760 82 L CB -0.779 41.270 42.059 -0.016 0.000 0.910 82 L HN 0.835 nan 8.230 nan 0.000 0.437 83 E N -0.598 119.593 120.200 -0.015 0.000 2.065 83 E HA -0.260 4.089 4.350 -0.002 0.000 0.201 83 E C 2.039 178.624 176.600 -0.024 0.000 1.016 83 E CA 1.518 57.911 56.400 -0.012 0.000 0.818 83 E CB -0.558 29.137 29.700 -0.008 0.000 0.749 83 E HN 0.616 nan 8.360 nan 0.000 0.453 84 G N 0.149 108.918 108.800 -0.052 0.000 2.432 84 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.219 84 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.219 84 G C 1.266 176.120 174.900 -0.077 0.000 1.135 84 G CA 0.852 45.891 45.100 -0.101 0.000 0.767 84 G HN 0.329 nan 8.290 nan 0.000 0.550 85 E N 0.389 120.560 120.200 -0.049 0.000 2.051 85 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 85 E C 2.434 179.025 176.600 -0.014 0.000 0.991 85 E CA 1.071 57.450 56.400 -0.035 0.000 0.799 85 E CB -0.107 29.574 29.700 -0.033 0.000 0.748 85 E HN 0.548 nan 8.360 nan 0.000 0.449 86 E N 0.699 120.895 120.200 -0.006 0.000 2.058 86 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 86 E C 1.932 178.552 176.600 0.032 0.000 0.997 86 E CA 1.132 57.538 56.400 0.010 0.000 0.801 86 E CB -0.059 29.647 29.700 0.011 0.000 0.746 86 E HN 0.164 nan 8.360 nan 0.000 0.450 87 N N 0.605 119.328 118.700 0.039 0.000 2.120 87 N HA -0.125 4.613 4.740 -0.002 0.000 0.188 87 N C 1.664 177.262 175.510 0.147 0.000 1.024 87 N CA 1.281 54.396 53.050 0.109 0.000 0.852 87 N CB -0.476 38.093 38.487 0.136 0.000 1.003 87 N HN 0.162 nan 8.380 nan 0.000 0.424 88 A N 1.415 124.282 122.820 0.078 0.000 1.883 88 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 88 A C 2.283 179.911 177.584 0.075 0.000 1.186 88 A CA 1.318 53.409 52.037 0.090 0.000 0.624 88 A CB -0.406 18.603 19.000 0.015 0.000 0.822 88 A HN 0.205 nan 8.150 nan 0.000 0.444 89 R N -0.977 119.549 120.500 0.044 0.000 2.073 89 R HA -0.109 4.230 4.340 -0.002 0.000 0.229 89 R C 2.363 178.688 176.300 0.041 0.000 1.120 89 R CA 1.369 57.488 56.100 0.031 0.000 0.967 89 R CB -0.304 30.005 30.300 0.016 0.000 0.862 89 R HN 0.822 nan 8.270 nan 0.000 0.436 90 E N 0.550 120.781 120.200 0.052 0.000 2.058 90 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 90 E C 1.838 178.476 176.600 0.065 0.000 0.997 90 E CA 1.614 58.046 56.400 0.052 0.000 0.801 90 E CB 0.095 29.829 29.700 0.058 0.000 0.746 90 E HN 0.063 nan 8.360 nan 0.000 0.450 91 V N 1.490 121.463 119.914 0.099 0.000 2.307 91 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 91 V C 2.702 178.847 176.094 0.085 0.000 1.045 91 V CA 1.860 64.229 62.300 0.115 0.000 1.024 91 V CB -0.735 31.188 31.823 0.167 0.000 0.651 91 V HN 0.302 nan 8.190 nan 0.000 0.449 92 R N 0.678 121.217 120.500 0.065 0.000 2.083 92 R HA -0.237 4.102 4.340 -0.002 0.000 0.237 92 R C 2.374 178.685 176.300 0.020 0.000 1.137 92 R CA 2.483 58.602 56.100 0.032 0.000 0.951 92 R CB -0.407 29.907 30.300 0.023 0.000 0.851 92 R HN 0.770 nan 8.270 nan 0.000 0.434 93 E N -0.125 120.089 120.200 0.023 0.000 2.047 93 E HA -0.103 4.245 4.350 -0.002 0.000 0.191 93 E C 1.815 178.419 176.600 0.007 0.000 0.987 93 E CA 1.538 57.946 56.400 0.013 0.000 0.799 93 E CB -0.326 29.382 29.700 0.013 0.000 0.752 93 E HN 0.323 nan 8.360 nan 0.000 0.449 94 A N 0.696 123.525 122.820 0.015 0.000 1.978 94 A HA -0.119 4.199 4.320 -0.002 0.000 0.220 94 A C 2.448 180.025 177.584 -0.012 0.000 1.170 94 A CA 1.586 53.624 52.037 0.002 0.000 0.636 94 A CB -0.682 18.324 19.000 0.010 0.000 0.810 94 A HN 0.241 nan 8.150 nan 0.000 0.448 95 V N -0.308 119.608 119.914 0.003 0.000 2.323 95 V HA -0.193 3.925 4.120 -0.002 0.000 0.244 95 V C 3.052 179.100 176.094 -0.077 0.000 1.041 95 V CA 1.722 64.003 62.300 -0.032 0.000 1.025 95 V CB -1.320 30.495 31.823 -0.012 0.000 0.656 95 V HN 0.615 nan 8.190 nan 0.000 0.451 96 A N 0.501 123.294 122.820 -0.045 0.000 1.873 96 A HA -0.324 3.995 4.320 -0.002 0.000 0.218 96 A C 2.442 180.010 177.584 -0.026 0.000 1.193 96 A CA 2.500 54.516 52.037 -0.035 0.000 0.629 96 A CB -0.709 18.287 19.000 -0.007 0.000 0.826 96 A HN 0.471 nan 8.150 nan 0.000 0.447 97 R N -0.303 120.186 120.500 -0.018 0.000 2.081 97 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 97 R C 2.285 178.575 176.300 -0.017 0.000 1.131 97 R CA 1.604 57.699 56.100 -0.008 0.000 0.960 97 R CB -0.527 29.769 30.300 -0.007 0.000 0.856 97 R HN 0.439 nan 8.270 nan 0.000 0.436 98 A N 1.130 123.918 122.820 -0.052 0.000 1.940 98 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 98 A C 2.091 179.628 177.584 -0.077 0.000 1.176 98 A CA 1.262 53.252 52.037 -0.079 0.000 0.631 98 A CB -0.318 18.601 19.000 -0.135 0.000 0.814 98 A HN 0.385 nan 8.150 nan 0.000 0.446 99 L N -1.277 119.873 121.223 -0.121 0.000 2.607 99 L HA 0.253 4.591 4.340 -0.002 0.000 0.228 99 L C 1.436 178.457 176.870 0.253 0.000 1.123 99 L CA 0.330 55.092 54.840 -0.130 0.000 0.890 99 L CB -0.215 41.477 42.059 -0.612 0.000 1.103 99 L HN 0.533 nan 8.230 nan 0.000 0.468 100 G N 1.423 110.304 108.800 0.135 0.000 2.273 100 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.280 100 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.280 100 G C -0.088 174.901 174.900 0.148 0.000 1.047 100 G CA 0.139 45.324 45.100 0.141 0.000 0.869 100 G HN 0.257 nan 8.290 nan 0.000 0.502 101 L N -0.338 120.951 121.223 0.110 0.000 2.334 101 L HA 0.583 4.922 4.340 -0.002 0.000 0.270 101 L C -1.880 175.020 176.870 0.051 0.000 1.018 101 L CA -2.659 52.236 54.840 0.092 0.000 0.811 101 L CB 1.610 43.719 42.059 0.084 0.000 1.271 101 L HN -0.113 nan 8.230 nan 0.000 0.443 102 P HA 0.099 nan 4.420 nan 0.000 0.271 102 P C 0.271 177.587 177.300 0.025 0.000 1.216 102 P CA -0.250 62.869 63.100 0.032 0.000 0.771 102 P CB 0.733 32.452 31.700 0.031 0.000 0.864 103 E N 2.497 122.708 120.200 0.018 0.000 2.132 103 E HA -0.262 4.087 4.350 -0.002 0.000 0.218 103 E C 1.930 178.539 176.600 0.016 0.000 1.058 103 E CA 2.056 58.464 56.400 0.013 0.000 0.882 103 E CB -0.680 29.026 29.700 0.010 0.000 0.774 103 E HN 0.717 nan 8.360 nan 0.000 0.467 104 G N -0.105 108.706 108.800 0.019 0.000 2.776 104 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.209 104 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.209 104 G C 0.839 175.758 174.900 0.032 0.000 1.145 104 G CA 0.156 45.269 45.100 0.022 0.000 0.791 104 G HN 0.244 nan 8.290 nan 0.000 0.530 105 E N -1.039 119.182 120.200 0.034 0.000 2.538 105 E HA 0.219 4.568 4.350 -0.002 0.000 0.207 105 E C -0.105 176.521 176.600 0.043 0.000 1.002 105 E CA -0.381 56.046 56.400 0.045 0.000 0.952 105 E CB 0.476 30.206 29.700 0.050 0.000 1.031 105 E HN 0.272 nan 8.360 nan 0.000 0.476 106 M N 2.075 121.692 119.600 0.028 0.000 2.125 106 M HA 0.299 4.778 4.480 -0.002 0.000 0.321 106 M C -1.274 175.037 176.300 0.019 0.000 0.983 106 M CA -0.659 54.651 55.300 0.015 0.000 0.934 106 M CB 0.684 33.280 32.600 -0.006 0.000 1.542 106 M HN -0.143 nan 8.290 nan 0.000 0.424 107 L N 4.762 126.003 121.223 0.030 0.000 2.454 107 L HA 0.633 4.972 4.340 -0.002 0.000 0.256 107 L C -0.248 176.627 176.870 0.010 0.000 1.136 107 L CA -0.942 53.918 54.840 0.034 0.000 0.804 107 L CB 1.022 43.129 42.059 0.081 0.000 1.181 107 L HN 0.778 nan 8.230 nan 0.000 0.469 108 I N 0.257 120.833 120.570 0.010 0.000 2.619 108 I HA 0.719 4.888 4.170 -0.002 0.000 0.292 108 I C -1.208 174.922 176.117 0.021 0.000 1.100 108 I CA -0.305 60.998 61.300 0.004 0.000 1.043 108 I CB 1.942 39.952 38.000 0.016 0.000 1.239 108 I HN 0.758 nan 8.210 nan 0.000 0.420 109 A N 4.553 127.386 122.820 0.022 0.000 2.498 109 A HA 0.869 5.188 4.320 -0.002 0.000 0.298 109 A C -1.278 176.336 177.584 0.051 0.000 1.075 109 A CA -0.520 51.543 52.037 0.044 0.000 0.714 109 A CB 2.088 21.118 19.000 0.051 0.000 1.299 109 A HN 0.588 nan 8.150 nan 0.000 0.407 110 S N -0.456 115.287 115.700 0.071 0.000 2.543 110 S HA 0.767 5.235 4.470 -0.002 0.000 0.271 110 S C -0.970 173.679 174.600 0.081 0.000 1.148 110 S CA 0.120 58.383 58.200 0.105 0.000 0.914 110 S CB 1.715 65.023 63.200 0.180 0.000 1.096 110 S HN 1.556 nan 8.310 nan 0.000 0.471 111 T N 2.317 116.919 114.554 0.080 0.000 2.900 111 T HA 0.831 5.179 4.350 -0.002 0.000 0.303 111 T C 0.129 174.866 174.700 0.060 0.000 1.142 111 T CA 0.873 63.008 62.100 0.058 0.000 1.007 111 T CB 0.962 69.855 68.868 0.042 0.000 1.156 111 T HN 1.820 nan 8.240 nan 0.000 0.490 112 G N 1.540 110.367 108.800 0.045 0.000 2.295 112 G HA2 0.063 4.022 3.960 -0.002 0.000 0.195 112 G HA3 0.063 4.022 3.960 -0.002 0.000 0.195 112 G C -0.737 174.183 174.900 0.033 0.000 1.269 112 G CA -0.273 44.851 45.100 0.040 0.000 1.170 112 G HN 1.394 nan 8.290 nan 0.000 0.511 113 V N 1.131 121.065 119.914 0.033 0.000 2.788 113 V HA 0.341 4.459 4.120 -0.002 0.000 0.307 113 V C 1.179 177.279 176.094 0.011 0.000 1.069 113 V CA 0.308 62.619 62.300 0.019 0.000 1.173 113 V CB 0.603 32.439 31.823 0.020 0.000 0.925 113 V HN 0.608 nan 8.190 nan 0.000 0.492 114 I N 3.180 123.748 120.570 -0.003 0.000 2.396 114 I HA 0.587 4.756 4.170 -0.002 0.000 0.292 114 I C 1.189 177.297 176.117 -0.015 0.000 0.999 114 I CA 0.615 61.908 61.300 -0.012 0.000 1.310 114 I CB 1.191 39.174 38.000 -0.028 0.000 1.404 114 I HN 0.952 nan 8.210 nan 0.000 0.496 115 G N 4.490 113.282 108.800 -0.014 0.000 2.141 115 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.231 115 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.231 115 G C 0.080 174.975 174.900 -0.009 0.000 0.984 115 G CA -0.630 44.464 45.100 -0.010 0.000 0.660 115 G HN 0.512 nan 8.290 nan 0.000 0.525 116 R N 0.391 120.883 120.500 -0.013 0.000 2.476 116 R HA 0.365 4.703 4.340 -0.002 0.000 0.305 116 R C -0.141 176.152 176.300 -0.012 0.000 0.965 116 R CA -0.768 55.332 56.100 0.001 0.000 0.867 116 R CB 1.295 31.606 30.300 0.019 0.000 1.176 116 R HN 0.267 nan 8.270 nan 0.000 0.447 117 Q N 1.851 121.651 119.800 -0.000 0.000 2.392 117 Q HA 0.093 4.431 4.340 -0.002 0.000 0.262 117 Q C -0.064 175.994 176.000 0.097 0.000 1.003 117 Q CA 0.289 56.093 55.803 0.001 0.000 0.888 117 Q CB 0.414 29.164 28.738 0.020 0.000 1.260 117 Q HN 0.289 nan 8.270 nan 0.000 0.435 118 Y N 2.231 122.545 120.300 0.023 0.000 2.457 118 Y HA 0.041 4.589 4.550 -0.003 0.000 0.341 118 Y C -1.434 174.479 175.900 0.022 0.000 1.240 118 Y CA -1.990 56.127 58.100 0.028 0.000 1.437 118 Y CB -0.286 38.197 38.460 0.038 0.000 1.328 118 Y HN 0.379 nan 8.280 nan 0.000 0.588 119 P HA 0.065 nan 4.420 nan 0.000 0.256 119 P C 0.319 177.647 177.300 0.046 0.000 1.689 119 P CA -0.009 63.135 63.100 0.074 0.000 1.124 119 P CB 0.374 32.095 31.700 0.034 0.000 1.766 120 M N 1.353 120.995 119.600 0.070 0.000 2.200 120 M HA -0.083 4.396 4.480 -0.002 0.000 0.265 120 M C 1.832 178.143 176.300 0.018 0.000 1.066 120 M CA 1.489 56.824 55.300 0.058 0.000 1.127 120 M CB -1.064 31.586 32.600 0.084 0.000 1.379 120 M HN 0.231 nan 8.290 nan 0.000 0.420 121 E N 0.010 120.218 120.200 0.014 0.000 2.077 121 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 121 E C 2.148 178.739 176.600 -0.015 0.000 0.989 121 E CA 1.752 58.152 56.400 -0.000 0.000 0.800 121 E CB -0.132 29.569 29.700 0.002 0.000 0.746 121 E HN 0.316 nan 8.360 nan 0.000 0.452 122 S N -0.686 115.001 115.700 -0.020 0.000 2.370 122 S HA -0.135 4.334 4.470 -0.002 0.000 0.226 122 S C 1.918 176.479 174.600 -0.065 0.000 1.033 122 S CA 1.372 59.548 58.200 -0.040 0.000 1.011 122 S CB -0.336 62.838 63.200 -0.044 0.000 0.852 122 S HN 0.347 nan 8.310 nan 0.000 0.457 123 I N 0.624 121.148 120.570 -0.078 0.000 2.252 123 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 123 I C 2.811 178.878 176.117 -0.084 0.000 1.102 123 I CA 1.064 62.294 61.300 -0.116 0.000 1.385 123 I CB -0.324 37.606 38.000 -0.117 0.000 1.064 123 I HN 0.230 nan 8.210 nan 0.000 0.414 124 R N 0.593 121.065 120.500 -0.046 0.000 2.091 124 R HA -0.165 4.174 4.340 -0.002 0.000 0.238 124 R C 2.271 178.539 176.300 -0.054 0.000 1.136 124 R CA 1.269 57.346 56.100 -0.039 0.000 0.959 124 R CB -0.192 30.098 30.300 -0.018 0.000 0.856 124 R HN 0.294 nan 8.270 nan 0.000 0.437 125 E N -0.395 119.779 120.200 -0.044 0.000 2.110 125 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 125 E C 1.851 178.415 176.600 -0.061 0.000 0.988 125 E CA 1.339 57.713 56.400 -0.043 0.000 0.804 125 E CB -0.313 29.372 29.700 -0.025 0.000 0.745 125 E HN 0.469 nan 8.360 nan 0.000 0.458 126 H N 0.691 119.657 119.070 -0.173 0.000 2.326 126 H HA 0.030 4.585 4.556 -0.002 0.000 0.301 126 H C 2.187 177.372 175.328 -0.238 0.000 1.081 126 H CA 1.294 57.204 56.048 -0.229 0.000 1.334 126 H CB -0.325 29.216 29.762 -0.370 0.000 1.385 126 H HN 0.011 nan 8.280 nan 0.000 0.504 127 L N 0.404 121.438 121.223 -0.316 0.000 2.081 127 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 127 L C 2.390 179.112 176.870 -0.246 0.000 1.080 127 L CA 1.788 56.456 54.840 -0.288 0.000 0.754 127 L CB -0.376 41.606 42.059 -0.128 0.000 0.893 127 L HN 0.306 nan 8.230 nan 0.000 0.433 128 K N -0.699 119.593 120.400 -0.180 0.000 2.281 128 K HA -0.156 4.162 4.320 -0.002 0.000 0.203 128 K C 1.897 178.406 176.600 -0.152 0.000 1.046 128 K CA 1.761 57.969 56.287 -0.131 0.000 0.938 128 K CB -0.256 32.191 32.500 -0.088 0.000 0.737 128 K HN 0.505 nan 8.250 nan 0.000 0.458 129 T N -1.331 113.086 114.554 -0.227 0.000 3.060 129 T HA 0.101 4.449 4.350 -0.002 0.000 0.249 129 T C 0.469 175.022 174.700 -0.245 0.000 1.079 129 T CA -0.483 61.497 62.100 -0.200 0.000 1.013 129 T CB 0.007 68.772 68.868 -0.173 0.000 0.975 129 T HN -0.040 nan 8.240 nan 0.000 0.518 130 L N 3.385 124.398 121.223 -0.349 0.000 2.410 130 L HA 0.451 4.789 4.340 -0.002 0.000 0.273 130 L C -0.125 176.603 176.870 -0.237 0.000 1.152 130 L CA 0.082 54.692 54.840 -0.384 0.000 0.855 130 L CB 0.115 41.902 42.059 -0.453 0.000 1.129 130 L HN 0.543 nan 8.230 nan 0.000 0.463 131 E N 2.616 122.695 120.200 -0.202 0.000 2.447 131 E HA 0.187 4.536 4.350 -0.002 0.000 0.279 131 E C -1.527 175.034 176.600 -0.065 0.000 1.053 131 E CA -1.010 55.324 56.400 -0.110 0.000 0.840 131 E CB 0.123 29.831 29.700 0.014 0.000 1.409 131 E HN 0.469 nan 8.360 nan 0.000 0.461 132 W N 1.750 123.035 121.300 -0.026 0.000 2.347 132 W HA 0.186 4.845 4.660 -0.003 0.000 0.333 132 W C -1.864 174.671 176.519 0.025 0.000 1.383 132 W CA -0.272 57.071 57.345 -0.003 0.000 1.283 132 W CB -0.265 29.192 29.460 -0.005 0.000 1.253 132 W HN 0.299 nan 8.180 nan 0.000 0.563 133 P HA 0.048 nan 4.420 nan 0.000 0.264 133 P C -0.378 177.043 177.300 0.201 0.000 1.183 133 P CA 0.069 63.293 63.100 0.207 0.000 0.763 133 P CB 0.460 32.272 31.700 0.187 0.000 0.807 134 A N 3.454 126.359 122.820 0.141 0.000 2.451 134 A HA 0.522 4.840 4.320 -0.002 0.000 0.266 134 A C 0.922 178.564 177.584 0.097 0.000 1.119 134 A CA 0.656 52.755 52.037 0.104 0.000 0.786 134 A CB -1.085 17.961 19.000 0.077 0.000 1.061 134 A HN 0.887 nan 8.150 nan 0.000 0.503 135 G N 2.457 111.309 108.800 0.087 0.000 2.731 135 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.686 135 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.686 135 G C -0.460 174.507 174.900 0.112 0.000 1.395 135 G CA -0.082 45.068 45.100 0.084 0.000 0.870 135 G HN 0.973 nan 8.290 nan 0.000 0.591 136 E N -0.013 120.256 120.200 0.115 0.000 2.322 136 E HA 0.619 4.967 4.350 -0.002 0.000 0.257 136 E C 0.980 177.682 176.600 0.171 0.000 1.155 136 E CA 0.253 56.748 56.400 0.158 0.000 0.936 136 E CB 1.016 30.814 29.700 0.163 0.000 1.130 136 E HN 2.170 nan 8.360 nan 0.000 0.465 137 G N -0.782 108.164 108.800 0.242 0.000 2.725 137 G HA2 0.088 4.046 3.960 -0.002 0.000 0.220 137 G HA3 0.088 4.046 3.960 -0.002 0.000 0.220 137 G C 0.494 175.487 174.900 0.155 0.000 1.357 137 G CA -0.182 45.083 45.100 0.276 0.000 0.866 137 G HN 1.278 nan 8.290 nan 0.000 0.548 138 G N -2.708 106.194 108.800 0.170 0.000 2.141 138 G HA2 0.033 3.992 3.960 -0.002 0.000 0.164 138 G HA3 0.033 3.992 3.960 -0.002 0.000 0.164 138 G C 0.789 175.694 174.900 0.010 0.000 1.009 138 G CA 0.596 45.731 45.100 0.058 0.000 0.677 138 G HN 1.358 nan 8.290 nan 0.000 0.508 139 F N 0.751 120.714 119.950 0.020 0.000 2.259 139 F HA 0.071 4.597 4.527 -0.002 0.000 0.298 139 F C 2.378 178.175 175.800 -0.005 0.000 1.088 139 F CA 1.462 59.462 58.000 0.001 0.000 1.358 139 F CB 0.024 39.014 39.000 -0.017 0.000 1.040 139 F HN 0.324 nan 8.300 nan 0.000 0.505 140 D N 0.439 120.945 120.400 0.177 0.000 2.116 140 D HA -0.207 4.431 4.640 -0.002 0.000 0.193 140 D C 2.216 178.543 176.300 0.044 0.000 0.998 140 D CA 1.688 55.742 54.000 0.090 0.000 0.836 140 D CB -0.068 40.776 40.800 0.072 0.000 0.951 140 D HN 0.116 nan 8.370 nan 0.000 0.449 141 R N -0.024 120.490 120.500 0.023 0.000 2.073 141 R HA -0.043 4.295 4.340 -0.002 0.000 0.234 141 R C 2.515 178.796 176.300 -0.031 0.000 1.134 141 R CA 1.295 57.388 56.100 -0.012 0.000 0.952 141 R CB -0.511 29.772 30.300 -0.029 0.000 0.850 141 R HN 0.255 nan 8.270 nan 0.000 0.433 142 A N 1.428 124.217 122.820 -0.052 0.000 1.883 142 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 142 A C 2.420 179.992 177.584 -0.020 0.000 1.186 142 A CA 1.874 53.870 52.037 -0.068 0.000 0.624 142 A CB -0.802 18.114 19.000 -0.138 0.000 0.822 142 A HN 0.424 nan 8.150 nan 0.000 0.444 143 A N -0.286 122.545 122.820 0.018 0.000 1.892 143 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 143 A C 2.269 179.858 177.584 0.010 0.000 1.188 143 A CA 1.873 53.926 52.037 0.027 0.000 0.631 143 A CB -0.501 18.527 19.000 0.046 0.000 0.822 143 A HN 0.584 nan 8.150 nan 0.000 0.447 144 R N -0.838 119.664 120.500 0.004 0.000 2.075 144 R HA -0.003 4.335 4.340 -0.002 0.000 0.232 144 R C 2.411 178.705 176.300 -0.011 0.000 1.126 144 R CA 1.177 57.276 56.100 -0.003 0.000 0.963 144 R CB -0.423 29.875 30.300 -0.004 0.000 0.858 144 R HN 0.499 nan 8.270 nan 0.000 0.435 145 A N 1.484 124.291 122.820 -0.021 0.000 2.119 145 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 145 A C 2.062 179.632 177.584 -0.023 0.000 1.153 145 A CA 0.920 52.940 52.037 -0.028 0.000 0.692 145 A CB -0.570 18.403 19.000 -0.045 0.000 0.799 145 A HN 0.483 nan 8.150 nan 0.000 0.458 146 I N -4.022 116.537 120.570 -0.019 0.000 3.419 146 I HA 0.174 4.342 4.170 -0.002 0.000 0.286 146 I C 0.720 176.837 176.117 -0.000 0.000 1.268 146 I CA -0.126 61.166 61.300 -0.012 0.000 1.414 146 I CB -0.301 37.693 38.000 -0.010 0.000 1.074 146 I HN 0.083 nan 8.210 nan 0.000 0.457 147 M N 2.434 122.034 119.600 0.000 0.000 2.252 147 M HA 0.088 4.567 4.480 -0.002 0.000 0.333 147 M C 1.203 177.507 176.300 0.007 0.000 1.111 147 M CA 0.846 56.149 55.300 0.004 0.000 1.140 147 M CB 0.877 33.478 32.600 0.003 0.000 1.538 147 M HN 0.413 nan 8.290 nan 0.000 0.448 148 T N -3.283 111.277 114.554 0.009 0.000 3.257 148 T HA 0.083 4.431 4.350 -0.002 0.000 0.176 148 T C 1.325 176.029 174.700 0.008 0.000 0.892 148 T CA 0.408 62.514 62.100 0.010 0.000 1.147 148 T CB -0.423 68.454 68.868 0.015 0.000 1.840 148 T HN 0.700 nan 8.240 nan 0.000 0.375 149 T N 0.345 114.904 114.554 0.007 0.000 3.129 149 T HA 0.224 4.572 4.350 -0.002 0.000 0.251 149 T C -0.207 174.496 174.700 0.004 0.000 1.117 149 T CA -0.266 61.837 62.100 0.005 0.000 1.034 149 T CB -1.157 67.714 68.868 0.005 0.000 0.968 149 T HN 0.399 nan 8.240 nan 0.000 0.526 150 D N 2.546 122.949 120.400 0.005 0.000 2.449 150 D HA 0.176 4.815 4.640 -0.002 0.000 0.236 150 D C 1.470 177.772 176.300 0.003 0.000 1.149 150 D CA 0.873 54.875 54.000 0.004 0.000 0.878 150 D CB 1.004 41.807 40.800 0.005 0.000 1.198 150 D HN 0.393 nan 8.370 nan 0.000 0.446 151 T N -1.155 113.401 114.554 0.002 0.000 3.014 151 T HA 0.084 4.432 4.350 -0.002 0.000 0.250 151 T C 0.543 175.244 174.700 0.002 0.000 1.060 151 T CA -0.274 61.827 62.100 0.002 0.000 1.040 151 T CB 0.086 68.954 68.868 0.001 0.000 0.971 151 T HN 0.549 nan 8.240 nan 0.000 0.497 152 R N 0.405 120.907 120.500 0.003 0.000 2.668 152 R HA 0.672 5.011 4.340 -0.002 0.000 0.272 152 R C -3.375 172.928 176.300 0.005 0.000 1.019 152 R CA -2.240 53.862 56.100 0.003 0.000 0.894 152 R CB 0.552 30.854 30.300 0.003 0.000 1.228 152 R HN -0.093 nan 8.270 nan 0.000 0.460 153 P HA 0.128 nan 4.420 nan 0.000 0.272 153 P C -1.252 176.054 177.300 0.010 0.000 1.223 153 P CA -0.384 62.722 63.100 0.010 0.000 0.784 153 P CB 0.740 32.448 31.700 0.013 0.000 0.923 154 K N 1.601 122.009 120.400 0.012 0.000 2.502 154 K HA 0.492 4.811 4.320 -0.002 0.000 0.254 154 K C -0.445 176.163 176.600 0.014 0.000 0.947 154 K CA -0.502 55.790 56.287 0.009 0.000 0.834 154 K CB 2.288 34.791 32.500 0.005 0.000 1.112 154 K HN 0.472 nan 8.250 nan 0.000 0.427 155 E N 2.559 122.764 120.200 0.008 0.000 2.352 155 E HA 0.461 4.809 4.350 -0.002 0.000 0.280 155 E C -2.057 174.534 176.600 -0.016 0.000 0.930 155 E CA -0.833 55.571 56.400 0.007 0.000 0.765 155 E CB 2.585 32.300 29.700 0.025 0.000 1.219 155 E HN 0.275 nan 8.360 nan 0.000 0.434 156 V N 3.739 123.629 119.914 -0.040 0.000 3.087 156 V HA 0.671 4.790 4.120 -0.002 0.000 0.306 156 V C -1.712 174.326 176.094 -0.092 0.000 1.187 156 V CA -0.534 61.734 62.300 -0.054 0.000 0.999 156 V CB 2.241 34.036 31.823 -0.047 0.000 1.049 156 V HN 0.704 nan 8.190 nan 0.000 0.431 157 R N 3.402 123.851 120.500 -0.085 0.000 2.533 157 R HA 0.756 5.095 4.340 -0.002 0.000 0.288 157 R C -1.946 174.306 176.300 -0.079 0.000 1.039 157 R CA -0.451 55.585 56.100 -0.107 0.000 0.909 157 R CB 2.282 32.525 30.300 -0.096 0.000 1.195 157 R HN 0.555 nan 8.270 nan 0.000 0.438 158 V N 1.475 121.338 119.914 -0.085 0.000 2.735 158 V HA 0.411 4.530 4.120 -0.002 0.000 0.310 158 V C -0.132 175.927 176.094 -0.058 0.000 1.061 158 V CA -0.832 61.432 62.300 -0.061 0.000 0.913 158 V CB 2.319 34.110 31.823 -0.054 0.000 1.005 158 V HN 0.692 nan 8.190 nan 0.000 0.428 159 S N 2.587 118.262 115.700 -0.041 0.000 2.508 159 S HA 0.774 5.242 4.470 -0.002 0.000 0.284 159 S C -0.469 174.117 174.600 -0.025 0.000 1.192 159 S CA -0.580 57.602 58.200 -0.031 0.000 1.070 159 S CB 1.482 64.669 63.200 -0.023 0.000 1.004 159 S HN 0.693 nan 8.310 nan 0.000 0.493 160 V N 0.183 120.085 119.914 -0.020 0.000 2.612 160 V HA 0.743 4.861 4.120 -0.002 0.000 0.301 160 V C 0.716 176.805 176.094 -0.008 0.000 1.059 160 V CA -0.746 61.545 62.300 -0.014 0.000 0.886 160 V CB 0.590 32.403 31.823 -0.016 0.000 1.007 160 V HN 1.115 nan 8.190 nan 0.000 0.426 161 G N 2.359 111.156 108.800 -0.006 0.000 2.321 161 G HA2 0.104 4.063 3.960 -0.002 0.000 0.287 161 G HA3 0.104 4.063 3.960 -0.002 0.000 0.287 161 G C 1.343 176.243 174.900 0.001 0.000 1.018 161 G CA 1.203 46.302 45.100 -0.002 0.000 0.855 161 G HN 2.716 nan 8.290 nan 0.000 0.507 162 G N -2.602 106.197 108.800 -0.000 0.000 2.195 162 G HA2 0.203 4.161 3.960 -0.002 0.000 0.246 162 G HA3 0.203 4.161 3.960 -0.002 0.000 0.246 162 G C 0.718 175.622 174.900 0.007 0.000 0.984 162 G CA 1.184 46.286 45.100 0.003 0.000 0.633 162 G HN 2.255 nan 8.290 nan 0.000 0.525 163 A N -0.627 122.196 122.820 0.005 0.000 2.269 163 A HA 0.916 5.235 4.320 -0.002 0.000 0.327 163 A C 0.229 177.810 177.584 -0.005 0.000 1.112 163 A CA 0.600 52.643 52.037 0.010 0.000 0.865 163 A CB 1.208 20.218 19.000 0.017 0.000 1.227 163 A HN 0.719 nan 8.150 nan 0.000 0.498 164 T N 0.539 115.087 114.554 -0.010 0.000 2.887 164 T HA 0.557 4.905 4.350 -0.002 0.000 0.288 164 T C -1.209 173.442 174.700 -0.082 0.000 1.021 164 T CA -0.208 61.865 62.100 -0.046 0.000 1.000 164 T CB 1.234 70.073 68.868 -0.048 0.000 1.034 164 T HN 0.714 nan 8.240 nan 0.000 0.467 165 L N 3.493 124.645 121.223 -0.120 0.000 2.409 165 L HA 0.817 5.156 4.340 -0.002 0.000 0.272 165 L C -1.509 175.224 176.870 -0.228 0.000 0.980 165 L CA -0.556 54.186 54.840 -0.162 0.000 0.826 165 L CB 1.582 43.576 42.059 -0.107 0.000 1.268 165 L HN 0.466 nan 8.230 nan 0.000 0.407 166 V N 4.083 123.780 119.914 -0.362 0.000 2.604 166 V HA 0.919 5.037 4.120 -0.002 0.000 0.305 166 V C 0.324 176.213 176.094 -0.341 0.000 1.043 166 V CA -0.171 61.861 62.300 -0.447 0.000 0.888 166 V CB 1.693 32.961 31.823 -0.926 0.000 0.995 166 V HN 0.950 nan 8.190 nan 0.000 0.429 167 G N 4.054 112.736 108.800 -0.196 0.000 2.542 167 G HA2 0.819 4.777 3.960 -0.002 0.000 0.311 167 G HA3 0.819 4.777 3.960 -0.002 0.000 0.311 167 G C -1.122 173.762 174.900 -0.026 0.000 1.298 167 G CA -0.630 44.414 45.100 -0.093 0.000 0.973 167 G HN 0.901 nan 8.290 nan 0.000 0.487 168 I N -0.803 119.787 120.570 0.033 0.000 2.785 168 I HA 0.976 5.145 4.170 -0.002 0.000 0.302 168 I C -0.181 175.951 176.117 0.025 0.000 1.069 168 I CA -1.318 60.011 61.300 0.049 0.000 1.045 168 I CB 2.552 40.615 38.000 0.104 0.000 1.236 168 I HN 0.747 nan 8.210 nan 0.000 0.429 169 A N 3.674 126.504 122.820 0.018 0.000 2.594 169 A HA 0.880 5.198 4.320 -0.002 0.000 0.291 169 A C -1.325 176.266 177.584 0.011 0.000 1.105 169 A CA -0.613 51.430 52.037 0.011 0.000 0.694 169 A CB 2.093 21.095 19.000 0.002 0.000 1.291 169 A HN 0.873 nan 8.150 nan 0.000 0.410 170 K N 0.276 120.683 120.400 0.010 0.000 2.533 170 K HA 0.722 5.040 4.320 -0.002 0.000 0.272 170 K C -0.688 175.919 176.600 0.010 0.000 0.985 170 K CA 0.261 56.554 56.287 0.010 0.000 0.876 170 K CB 1.687 34.194 32.500 0.011 0.000 1.452 170 K HN 2.604 nan 8.250 nan 0.000 0.439 171 G N 0.710 109.516 108.800 0.010 0.000 3.220 171 G HA2 0.074 4.033 3.960 -0.002 0.000 0.636 171 G HA3 0.074 4.033 3.960 -0.002 0.000 0.636 171 G C -0.336 174.569 174.900 0.007 0.000 1.226 171 G CA -0.194 44.913 45.100 0.010 0.000 1.177 171 G HN 1.215 nan 8.290 nan 0.000 0.527 172 V N -0.010 119.908 119.914 0.006 0.000 3.330 172 V HA 0.812 4.931 4.120 -0.002 0.000 0.309 172 V C 0.856 176.952 176.094 0.004 0.000 1.481 172 V CA 0.956 63.259 62.300 0.004 0.000 1.068 172 V CB 0.537 32.362 31.823 0.003 0.000 0.935 172 V HN 1.982 nan 8.190 nan 0.000 0.453 173 G N -1.134 107.669 108.800 0.005 0.000 2.695 173 G HA2 0.528 4.487 3.960 -0.002 0.000 0.290 173 G HA3 0.528 4.487 3.960 -0.002 0.000 0.290 173 G C -0.270 174.633 174.900 0.005 0.000 1.410 173 G CA -0.667 44.435 45.100 0.003 0.000 0.844 173 G HN 0.604 nan 8.290 nan 0.000 0.478 174 M N -0.490 119.112 119.600 0.003 0.000 2.253 174 M HA -0.161 4.318 4.480 -0.002 0.000 0.195 174 M C -1.303 175.003 176.300 0.009 0.000 0.512 174 M CA 0.340 55.643 55.300 0.004 0.000 0.442 174 M CB -0.791 31.812 32.600 0.004 0.000 1.189 174 M HN 0.375 nan 8.290 nan 0.000 0.923 175 L N 1.495 122.723 121.223 0.007 0.000 2.462 175 L HA 0.459 4.797 4.340 -0.002 0.000 0.255 175 L C -0.340 176.534 176.870 0.007 0.000 1.076 175 L CA 0.138 54.983 54.840 0.008 0.000 0.920 175 L CB 1.246 43.309 42.059 0.006 0.000 1.214 175 L HN 0.358 nan 8.230 nan 0.000 0.472 176 E N 3.893 124.099 120.200 0.010 0.000 2.923 176 E HA 0.381 4.730 4.350 -0.002 0.000 0.266 176 E C -2.401 174.206 176.600 0.012 0.000 1.157 176 E CA -1.435 54.970 56.400 0.009 0.000 0.795 176 E CB 0.872 30.576 29.700 0.008 0.000 1.454 176 E HN 0.298 nan 8.360 nan 0.000 0.386 177 P HA 0.163 nan 4.420 nan 0.000 0.268 177 P C -0.919 176.388 177.300 0.011 0.000 1.204 177 P CA -0.063 63.044 63.100 0.013 0.000 0.768 177 P CB 0.661 32.365 31.700 0.006 0.000 0.842 178 D N 2.584 122.995 120.400 0.019 0.000 2.468 178 D HA 0.270 4.909 4.640 -0.002 0.000 0.272 178 D C -0.966 175.348 176.300 0.023 0.000 1.221 178 D CA -0.198 53.812 54.000 0.017 0.000 0.860 178 D CB -0.093 40.719 40.800 0.021 0.000 1.190 178 D HN 0.175 nan 8.370 nan 0.000 0.509 179 M N 1.565 121.171 119.600 0.009 0.000 2.404 179 M HA 0.814 5.293 4.480 -0.002 0.000 0.338 179 M C -0.242 176.054 176.300 -0.008 0.000 1.150 179 M CA -0.688 54.616 55.300 0.007 0.000 1.016 179 M CB 2.182 34.765 32.600 -0.029 0.000 1.672 179 M HN 0.282 nan 8.290 nan 0.000 0.448 180 A N 0.000 122.828 122.820 0.013 0.000 2.254 180 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 180 A CA 0.000 52.043 52.037 0.009 0.000 0.836 180 A CB 0.000 19.016 19.000 0.026 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486