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 2v4i_1_A DATA FIRST_RESID 8 DATA SEQUENCE TPRGFVVHTA PVGLADDGRD DFTVLASTAP ATVSAVFTRS RFAGPSVVLC DATA SEQUENCE REAVADGQAR GVVVLARNAN VATGLEGEEN AREVREAVAR ALGLPEGEML DATA SEQUENCE IASTGVIGRQ YPMESIREHL KTLEWPAGEG GFDRAARAIM TTDTRPKEVR DATA SEQUENCE VSVGGATLVG IAKGVGMLEP DMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.824 174.700 0.206 0.000 1.109 8 T CA 0.000 62.211 62.100 0.185 0.000 1.349 8 T CB 0.000 68.940 68.868 0.120 0.000 0.612 9 P HA 0.500 nan 4.420 nan 0.000 0.281 9 P C -0.306 177.246 177.300 0.421 0.000 1.252 9 P CA -0.392 62.934 63.100 0.376 0.000 0.778 9 P CB 0.472 32.448 31.700 0.460 0.000 0.895 10 R N 2.256 122.915 120.500 0.265 0.000 2.570 10 R HA 0.305 4.643 4.340 -0.003 0.000 0.277 10 R C 1.416 177.712 176.300 -0.006 0.000 1.039 10 R CA 0.598 56.773 56.100 0.125 0.000 1.065 10 R CB -1.025 29.314 30.300 0.064 0.000 0.964 10 R HN 0.876 nan 8.270 nan 0.000 0.428 11 G N 2.052 110.817 108.800 -0.058 0.000 2.221 11 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.265 11 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.265 11 G C -0.559 174.089 174.900 -0.420 0.000 1.041 11 G CA -0.069 44.907 45.100 -0.208 0.000 0.807 11 G HN 0.432 nan 8.290 nan 0.000 0.502 12 F N -0.146 119.867 119.950 0.104 0.000 2.445 12 F HA 0.567 5.092 4.527 -0.003 0.000 0.348 12 F C 0.586 176.367 175.800 -0.032 0.000 1.125 12 F CA -0.874 57.177 58.000 0.084 0.000 0.983 12 F CB 1.811 40.924 39.000 0.189 0.000 1.198 12 F HN 0.317 nan 8.300 nan 0.000 0.436 13 V N 1.141 121.141 119.914 0.144 0.000 2.966 13 V HA 0.880 4.998 4.120 -0.003 0.000 0.317 13 V C -0.706 175.347 176.094 -0.067 0.000 1.070 13 V CA -0.880 61.447 62.300 0.045 0.000 1.008 13 V CB 1.889 33.797 31.823 0.142 0.000 1.070 13 V HN 0.366 nan 8.190 nan 0.000 0.457 14 V N 2.521 122.375 119.914 -0.099 0.000 2.524 14 V HA 0.403 4.521 4.120 -0.003 0.000 0.297 14 V C -0.725 175.368 176.094 -0.002 0.000 1.035 14 V CA -0.380 61.853 62.300 -0.112 0.000 0.867 14 V CB 1.099 32.774 31.823 -0.247 0.000 1.004 14 V HN 1.202 nan 8.190 nan 0.000 0.426 15 H N 3.233 122.276 119.070 -0.044 0.000 2.467 15 H HA 0.809 5.363 4.556 -0.004 0.000 0.331 15 H C -0.100 175.256 175.328 0.046 0.000 1.120 15 H CA 0.378 56.432 56.048 0.011 0.000 1.270 15 H CB 1.757 31.532 29.762 0.022 0.000 1.466 15 H HN 0.782 nan 8.280 nan 0.000 0.504 16 T N 2.386 116.557 114.554 -0.638 0.000 2.982 16 T HA 0.753 5.101 4.350 -0.003 0.000 0.321 16 T C -1.383 173.071 174.700 -0.410 0.000 1.229 16 T CA -0.192 61.685 62.100 -0.372 0.000 1.044 16 T CB 1.096 69.870 68.868 -0.157 0.000 1.184 16 T HN 1.112 nan 8.240 nan 0.000 0.477 17 A N 3.132 125.828 122.820 -0.207 0.000 2.590 17 A HA 0.764 5.082 4.320 -0.003 0.000 0.296 17 A C -3.440 174.034 177.584 -0.184 0.000 1.050 17 A CA -1.327 50.591 52.037 -0.198 0.000 0.697 17 A CB 0.983 19.853 19.000 -0.217 0.000 1.277 17 A HN 0.649 nan 8.150 nan 0.000 0.411 18 P HA 0.353 nan 4.420 nan 0.000 0.271 18 P C 0.281 177.447 177.300 -0.222 0.000 1.226 18 P CA 0.187 63.206 63.100 -0.135 0.000 0.765 18 P CB 0.983 32.631 31.700 -0.088 0.000 0.835 19 V N 2.014 121.832 119.914 -0.160 0.000 3.432 19 V HA 0.315 4.433 4.120 -0.003 0.000 0.298 19 V C 1.408 177.461 176.094 -0.068 0.000 1.464 19 V CA 0.493 62.686 62.300 -0.178 0.000 1.046 19 V CB -0.190 31.510 31.823 -0.204 0.000 0.887 19 V HN 0.823 nan 8.190 nan 0.000 0.441 20 G N 1.161 109.940 108.800 -0.035 0.000 2.149 20 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.235 20 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.235 20 G C 0.563 175.476 174.900 0.022 0.000 1.018 20 G CA 0.447 45.543 45.100 -0.007 0.000 0.728 20 G HN 0.443 nan 8.290 nan 0.000 0.508 21 L N -0.510 120.736 121.223 0.039 0.000 2.450 21 L HA 0.375 4.713 4.340 -0.003 0.000 0.224 21 L C 1.571 178.475 176.870 0.057 0.000 1.149 21 L CA 1.535 56.419 54.840 0.075 0.000 0.816 21 L CB -0.159 41.959 42.059 0.099 0.000 0.932 21 L HN 0.818 nan 8.230 nan 0.000 0.449 22 A N -1.814 121.026 122.820 0.035 0.000 2.566 22 A HA 0.510 4.828 4.320 -0.003 0.000 0.297 22 A C -0.535 177.057 177.584 0.014 0.000 1.059 22 A CA -0.111 51.941 52.037 0.025 0.000 0.691 22 A CB 0.526 19.540 19.000 0.023 0.000 1.282 22 A HN 0.057 nan 8.150 nan 0.000 0.401 23 D N 1.424 121.831 120.400 0.011 0.000 2.671 23 D HA 0.396 5.034 4.640 -0.003 0.000 0.228 23 D C 0.076 176.377 176.300 0.003 0.000 1.102 23 D CA 0.451 54.454 54.000 0.006 0.000 1.044 23 D CB -0.336 40.468 40.800 0.006 0.000 1.113 23 D HN 0.574 nan 8.370 nan 0.000 0.480 24 D N -2.086 118.314 120.400 0.000 0.000 2.525 24 D HA 0.242 4.880 4.640 -0.003 0.000 0.231 24 D C 1.594 177.890 176.300 -0.006 0.000 1.216 24 D CA 0.642 54.641 54.000 -0.002 0.000 0.813 24 D CB -0.170 40.630 40.800 -0.000 0.000 1.108 24 D HN 0.717 nan 8.370 nan 0.000 0.524 25 G N 0.798 109.592 108.800 -0.010 0.000 2.189 25 G HA2 -0.349 3.608 3.960 -0.003 0.000 0.267 25 G HA3 -0.349 3.608 3.960 -0.003 0.000 0.267 25 G C 0.426 175.314 174.900 -0.020 0.000 0.975 25 G CA 0.274 45.364 45.100 -0.017 0.000 0.644 25 G HN 0.516 nan 8.290 nan 0.000 0.537 26 R N 0.955 121.446 120.500 -0.015 0.000 2.641 26 R HA 0.246 4.584 4.340 -0.003 0.000 0.269 26 R C -0.587 175.700 176.300 -0.023 0.000 1.074 26 R CA -0.380 55.711 56.100 -0.016 0.000 1.133 26 R CB 0.114 30.410 30.300 -0.008 0.000 1.029 26 R HN 0.118 nan 8.270 nan 0.000 0.488 27 D N 2.349 122.733 120.400 -0.027 0.000 2.389 27 D HA -0.020 4.618 4.640 -0.003 0.000 0.263 27 D C 0.327 176.621 176.300 -0.011 0.000 1.255 27 D CA 0.559 54.539 54.000 -0.033 0.000 0.914 27 D CB 0.645 41.421 40.800 -0.041 0.000 1.116 27 D HN 0.418 nan 8.370 nan 0.000 0.502 28 D N 1.341 121.746 120.400 0.008 0.000 2.527 28 D HA 0.045 4.683 4.640 -0.003 0.000 0.224 28 D C -0.301 176.040 176.300 0.068 0.000 1.217 28 D CA -0.459 53.558 54.000 0.029 0.000 0.819 28 D CB -0.518 40.301 40.800 0.031 0.000 1.061 28 D HN 0.240 nan 8.370 nan 0.000 0.515 29 F N 1.167 121.060 119.950 -0.094 0.000 2.539 29 F HA 0.560 5.085 4.527 -0.003 0.000 0.328 29 F C -1.185 174.597 175.800 -0.030 0.000 1.148 29 F CA -0.175 57.781 58.000 -0.073 0.000 0.940 29 F CB 2.016 40.937 39.000 -0.132 0.000 1.194 29 F HN -0.296 nan 8.300 nan 0.000 0.438 30 T N 5.297 119.725 114.554 -0.211 0.000 2.900 30 T HA 0.698 5.046 4.350 -0.003 0.000 0.295 30 T C -1.302 173.347 174.700 -0.085 0.000 1.044 30 T CA -0.648 61.425 62.100 -0.045 0.000 0.995 30 T CB 2.067 70.900 68.868 -0.060 0.000 1.072 30 T HN 0.298 nan 8.240 nan 0.000 0.473 31 V N 3.217 123.198 119.914 0.113 0.000 2.638 31 V HA 0.644 4.762 4.120 -0.003 0.000 0.306 31 V C -1.011 175.099 176.094 0.026 0.000 1.052 31 V CA -0.908 61.409 62.300 0.029 0.000 0.885 31 V CB 1.855 33.689 31.823 0.018 0.000 0.999 31 V HN 0.728 nan 8.190 nan 0.000 0.424 32 L N 4.009 125.236 121.223 0.007 0.000 2.346 32 L HA 1.017 5.354 4.340 -0.003 0.000 0.276 32 L C -0.159 176.747 176.870 0.058 0.000 1.006 32 L CA -0.116 54.744 54.840 0.035 0.000 0.817 32 L CB 1.537 43.648 42.059 0.087 0.000 1.272 32 L HN 0.916 nan 8.230 nan 0.000 0.421 33 A N 2.717 125.593 122.820 0.094 0.000 2.549 33 A HA 0.671 4.988 4.320 -0.003 0.000 0.297 33 A C -1.151 176.580 177.584 0.245 0.000 1.061 33 A CA -0.428 51.679 52.037 0.117 0.000 0.690 33 A CB 1.640 20.557 19.000 -0.139 0.000 1.287 33 A HN 0.693 nan 8.150 nan 0.000 0.402 34 S N 0.535 116.358 115.700 0.204 0.000 2.489 34 S HA 0.375 4.843 4.470 -0.003 0.000 0.277 34 S C 1.505 176.183 174.600 0.130 0.000 1.230 34 S CA 0.307 58.456 58.200 -0.084 0.000 1.053 34 S CB 0.347 63.397 63.200 -0.251 0.000 0.955 34 S HN 1.402 nan 8.310 nan 0.000 0.488 35 T N 2.752 117.349 114.554 0.072 0.000 2.977 35 T HA 0.161 4.509 4.350 -0.003 0.000 0.271 35 T C 0.664 175.308 174.700 -0.093 0.000 1.105 35 T CA 0.701 62.794 62.100 -0.011 0.000 1.116 35 T CB -0.242 68.549 68.868 -0.128 0.000 0.878 35 T HN 0.738 nan 8.240 nan 0.000 0.509 36 A N 1.677 124.439 122.820 -0.097 0.000 2.356 36 A HA 0.740 5.058 4.320 -0.003 0.000 0.323 36 A C -2.870 174.696 177.584 -0.030 0.000 1.119 36 A CA -2.514 49.474 52.037 -0.082 0.000 0.790 36 A CB 0.964 19.898 19.000 -0.111 0.000 1.273 36 A HN 0.091 nan 8.150 nan 0.000 0.452 37 P HA 0.301 nan 4.420 nan 0.000 0.265 37 P C -0.564 176.754 177.300 0.029 0.000 1.187 37 P CA 0.638 63.753 63.100 0.024 0.000 0.766 37 P CB 0.749 32.459 31.700 0.018 0.000 0.820 38 A N 1.898 124.755 122.820 0.062 0.000 2.449 38 A HA 0.639 4.957 4.320 -0.003 0.000 0.302 38 A C -0.360 177.277 177.584 0.088 0.000 1.048 38 A CA -0.496 51.595 52.037 0.090 0.000 0.708 38 A CB 0.852 19.944 19.000 0.154 0.000 1.274 38 A HN 0.495 nan 8.150 nan 0.000 0.410 39 T N -0.352 114.252 114.554 0.084 0.000 2.851 39 T HA 0.478 4.826 4.350 -0.003 0.000 0.298 39 T C -0.076 174.674 174.700 0.082 0.000 0.977 39 T CA -0.437 61.706 62.100 0.072 0.000 1.126 39 T CB 1.049 69.951 68.868 0.057 0.000 0.916 39 T HN 1.340 nan 8.240 nan 0.000 0.529 40 V N 2.682 122.640 119.914 0.074 0.000 2.513 40 V HA 0.670 4.788 4.120 -0.003 0.000 0.299 40 V C -0.531 175.593 176.094 0.051 0.000 1.035 40 V CA -0.481 61.862 62.300 0.072 0.000 0.889 40 V CB 2.083 33.959 31.823 0.089 0.000 0.988 40 V HN 1.153 nan 8.190 nan 0.000 0.440 41 S N 4.763 120.478 115.700 0.026 0.000 2.503 41 S HA 0.969 5.437 4.470 -0.003 0.000 0.301 41 S C -0.491 174.082 174.600 -0.045 0.000 1.087 41 S CA -0.214 57.985 58.200 -0.001 0.000 1.042 41 S CB 1.729 64.919 63.200 -0.016 0.000 1.043 41 S HN 1.461 nan 8.310 nan 0.000 0.489 42 A N 1.496 124.265 122.820 -0.086 0.000 2.566 42 A HA 0.771 5.089 4.320 -0.003 0.000 0.297 42 A C -1.028 176.280 177.584 -0.461 0.000 1.059 42 A CA -0.845 51.014 52.037 -0.297 0.000 0.691 42 A CB 1.027 19.917 19.000 -0.182 0.000 1.282 42 A HN 1.354 nan 8.150 nan 0.000 0.401 43 V N -1.004 118.447 119.914 -0.772 0.000 2.925 43 V HA 0.996 5.114 4.120 -0.003 0.000 0.311 43 V C -1.022 174.554 176.094 -0.863 0.000 1.104 43 V CA -1.002 60.946 62.300 -0.586 0.000 0.954 43 V CB 1.288 32.968 31.823 -0.239 0.000 1.022 43 V HN 0.852 nan 8.190 nan 0.000 0.427 44 F N -0.119 119.834 119.950 0.005 0.000 2.629 44 F HA 0.736 5.262 4.527 -0.002 0.000 0.316 44 F C 0.767 176.572 175.800 0.008 0.000 1.081 44 F CA -0.743 57.261 58.000 0.007 0.000 0.954 44 F CB 1.856 40.861 39.000 0.008 0.000 1.337 44 F HN 0.770 nan 8.300 nan 0.000 0.474 45 T N 0.132 114.809 114.554 0.204 0.000 2.785 45 T HA 0.080 4.428 4.350 -0.003 0.000 0.341 45 T C 0.752 175.524 174.700 0.119 0.000 1.093 45 T CA 0.436 62.610 62.100 0.124 0.000 1.103 45 T CB 0.342 69.271 68.868 0.102 0.000 1.011 45 T HN 0.704 nan 8.240 nan 0.000 0.549 46 R N 1.263 121.811 120.500 0.080 0.000 2.600 46 R HA 0.234 4.572 4.340 -0.003 0.000 0.392 46 R C 0.562 176.894 176.300 0.053 0.000 1.032 46 R CA -0.261 55.877 56.100 0.063 0.000 1.139 46 R CB 0.430 30.762 30.300 0.053 0.000 1.400 46 R HN 0.619 nan 8.270 nan 0.000 0.566 47 S N 0.738 116.477 115.700 0.065 0.000 2.553 47 S HA -0.073 4.395 4.470 -0.003 0.000 0.293 47 S C 1.327 175.968 174.600 0.067 0.000 1.296 47 S CA 0.108 58.355 58.200 0.080 0.000 1.046 47 S CB 0.564 63.825 63.200 0.103 0.000 0.810 47 S HN 0.288 nan 8.310 nan 0.000 0.505 48 R N 2.714 123.263 120.500 0.082 0.000 2.276 48 R HA 0.048 4.385 4.340 -0.003 0.000 0.203 48 R C 0.455 176.715 176.300 -0.067 0.000 1.017 48 R CA 0.775 56.881 56.100 0.009 0.000 1.010 48 R CB -0.263 30.049 30.300 0.020 0.000 0.900 48 R HN 0.689 nan 8.270 nan 0.000 0.469 49 F N 0.688 120.636 119.950 -0.004 0.000 2.708 49 F HA 0.335 4.860 4.527 -0.004 0.000 0.300 49 F C 0.702 176.496 175.800 -0.010 0.000 1.118 49 F CA -0.629 57.366 58.000 -0.009 0.000 1.307 49 F CB 0.391 39.386 39.000 -0.008 0.000 0.986 49 F HN -0.153 nan 8.300 nan 0.000 0.522 50 A N 1.012 123.889 122.820 0.094 0.000 2.545 50 A HA 0.393 4.711 4.320 -0.003 0.000 0.253 50 A C 1.093 178.693 177.584 0.027 0.000 1.074 50 A CA 0.523 52.595 52.037 0.058 0.000 0.760 50 A CB -0.585 18.432 19.000 0.029 0.000 1.005 50 A HN 0.405 nan 8.150 nan 0.000 0.506 51 G N 2.999 111.820 108.800 0.034 0.000 2.667 51 G HA2 0.393 4.351 3.960 -0.003 0.000 0.250 51 G HA3 0.393 4.351 3.960 -0.003 0.000 0.250 51 G C -1.286 173.603 174.900 -0.018 0.000 1.212 51 G CA -0.778 44.328 45.100 0.010 0.000 0.874 51 G HN 0.475 nan 8.290 nan 0.000 0.561 52 P HA -0.127 nan 4.420 nan 0.000 0.216 52 P C 2.224 179.503 177.300 -0.036 0.000 1.153 52 P CA 1.795 64.876 63.100 -0.031 0.000 0.858 52 P CB 0.073 31.761 31.700 -0.021 0.000 0.789 53 S N -0.508 115.183 115.700 -0.015 0.000 2.380 53 S HA -0.158 4.310 4.470 -0.003 0.000 0.229 53 S C 2.029 176.581 174.600 -0.081 0.000 1.043 53 S CA 1.571 59.762 58.200 -0.014 0.000 1.038 53 S CB -1.481 61.736 63.200 0.030 0.000 0.872 53 S HN -0.023 nan 8.310 nan 0.000 0.456 54 V N 1.583 121.441 119.914 -0.094 0.000 2.343 54 V HA -0.167 3.950 4.120 -0.003 0.000 0.247 54 V C 2.353 178.244 176.094 -0.338 0.000 1.051 54 V CA 1.538 63.706 62.300 -0.219 0.000 1.036 54 V CB -0.867 30.894 31.823 -0.103 0.000 0.654 54 V HN 0.363 nan 8.190 nan 0.000 0.451 55 V N 0.062 119.860 119.914 -0.193 0.000 2.255 55 V HA -0.304 3.814 4.120 -0.003 0.000 0.247 55 V C 2.320 178.307 176.094 -0.179 0.000 1.051 55 V CA 2.313 64.511 62.300 -0.169 0.000 1.018 55 V CB -0.706 31.057 31.823 -0.099 0.000 0.641 55 V HN 0.450 nan 8.190 nan 0.000 0.445 56 L N -0.761 120.380 121.223 -0.138 0.000 2.012 56 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 56 L C 2.732 179.517 176.870 -0.142 0.000 1.073 56 L CA 1.775 56.553 54.840 -0.103 0.000 0.748 56 L CB -1.038 40.988 42.059 -0.055 0.000 0.891 56 L HN 0.373 nan 8.230 nan 0.000 0.431 57 C N -0.103 119.062 119.300 -0.225 0.000 2.398 57 C HA -0.184 4.273 4.460 -0.003 0.000 0.276 57 C C 2.986 177.778 174.990 -0.329 0.000 1.222 57 C CA 0.793 59.653 59.018 -0.264 0.000 1.746 57 C CB -1.060 26.424 27.740 -0.427 0.000 2.039 57 C HN 0.436 nan 8.230 nan 0.000 0.470 58 R N 0.682 120.834 120.500 -0.581 0.000 2.112 58 R HA -0.199 4.139 4.340 -0.003 0.000 0.242 58 R C 2.103 178.346 176.300 -0.094 0.000 1.137 58 R CA 1.954 57.864 56.100 -0.316 0.000 0.944 58 R CB -0.549 29.582 30.300 -0.280 0.000 0.857 58 R HN 0.691 nan 8.270 nan 0.000 0.435 59 E N 0.396 120.538 120.200 -0.095 0.000 2.033 59 E HA -0.221 4.127 4.350 -0.003 0.000 0.199 59 E C 2.032 178.627 176.600 -0.008 0.000 1.011 59 E CA 1.428 57.804 56.400 -0.039 0.000 0.815 59 E CB -0.244 29.432 29.700 -0.041 0.000 0.755 59 E HN 0.400 nan 8.360 nan 0.000 0.451 60 A N 1.060 123.874 122.820 -0.009 0.000 2.076 60 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 60 A C 2.294 179.910 177.584 0.054 0.000 1.160 60 A CA 1.517 53.568 52.037 0.023 0.000 0.653 60 A CB -0.492 18.523 19.000 0.025 0.000 0.801 60 A HN 0.254 nan 8.150 nan 0.000 0.455 61 V N -4.407 115.552 119.914 0.075 0.000 3.542 61 V HA 0.537 4.655 4.120 -0.003 0.000 0.296 61 V C 1.855 178.000 176.094 0.084 0.000 1.364 61 V CA 0.630 62.996 62.300 0.109 0.000 1.118 61 V CB -0.725 31.217 31.823 0.198 0.000 0.972 61 V HN 0.411 nan 8.190 nan 0.000 0.430 62 A N 2.619 125.474 122.820 0.057 0.000 1.865 62 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 62 A C 1.920 179.528 177.584 0.041 0.000 1.191 62 A CA 2.229 54.293 52.037 0.045 0.000 0.623 62 A CB -0.876 18.141 19.000 0.027 0.000 0.826 62 A HN 0.768 nan 8.150 nan 0.000 0.444 63 D N -1.985 118.438 120.400 0.038 0.000 2.348 63 D HA 0.223 4.861 4.640 -0.003 0.000 0.216 63 D C 1.215 177.538 176.300 0.039 0.000 0.970 63 D CA 1.197 55.218 54.000 0.034 0.000 0.889 63 D CB -0.693 40.125 40.800 0.030 0.000 0.912 63 D HN 1.031 nan 8.370 nan 0.000 0.524 64 G N -0.448 108.381 108.800 0.048 0.000 2.141 64 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.242 64 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.242 64 G C -0.033 174.900 174.900 0.054 0.000 0.982 64 G CA 0.183 45.313 45.100 0.051 0.000 0.662 64 G HN 0.590 nan 8.290 nan 0.000 0.527 65 Q N -0.001 119.833 119.800 0.055 0.000 2.310 65 Q HA 0.805 5.143 4.340 -0.003 0.000 0.270 65 Q C -0.235 175.805 176.000 0.065 0.000 1.025 65 Q CA 0.545 56.383 55.803 0.057 0.000 0.772 65 Q CB 1.754 30.520 28.738 0.046 0.000 1.253 65 Q HN 1.543 nan 8.270 nan 0.000 0.450 66 A N 3.327 126.193 122.820 0.077 0.000 2.599 66 A HA 0.633 4.951 4.320 -0.003 0.000 0.294 66 A C -0.848 176.799 177.584 0.106 0.000 1.055 66 A CA -0.582 51.507 52.037 0.086 0.000 0.683 66 A CB 1.290 20.346 19.000 0.092 0.000 1.278 66 A HN 0.775 nan 8.150 nan 0.000 0.412 67 R N 0.023 120.590 120.500 0.111 0.000 2.492 67 R HA 0.365 4.703 4.340 -0.003 0.000 0.219 67 R C 0.852 177.248 176.300 0.158 0.000 0.886 67 R CA 0.712 56.895 56.100 0.139 0.000 1.003 67 R CB 1.489 31.870 30.300 0.135 0.000 1.345 67 R HN 0.985 nan 8.270 nan 0.000 0.631 68 G N -0.134 108.733 108.800 0.110 0.000 2.827 68 G HA2 0.546 4.504 3.960 -0.003 0.000 0.296 68 G HA3 0.546 4.504 3.960 -0.003 0.000 0.296 68 G C -1.782 173.155 174.900 0.061 0.000 1.362 68 G CA -0.315 44.836 45.100 0.085 0.000 0.809 68 G HN -0.054 nan 8.290 nan 0.000 0.522 69 V N -0.585 119.348 119.914 0.031 0.000 2.823 69 V HA 0.577 4.695 4.120 -0.003 0.000 0.296 69 V C -1.262 174.809 176.094 -0.039 0.000 1.250 69 V CA -0.699 61.610 62.300 0.014 0.000 0.939 69 V CB 1.464 33.312 31.823 0.042 0.000 1.062 69 V HN 1.124 nan 8.190 nan 0.000 0.433 70 V N 7.771 127.637 119.914 -0.080 0.000 2.465 70 V HA 0.765 4.883 4.120 -0.003 0.000 0.279 70 V C -0.655 175.308 176.094 -0.218 0.000 1.045 70 V CA 0.207 62.388 62.300 -0.199 0.000 0.938 70 V CB 1.723 33.403 31.823 -0.238 0.000 0.986 70 V HN 0.823 nan 8.190 nan 0.000 0.467 71 V N 7.805 127.542 119.914 -0.295 0.000 2.443 71 V HA 0.479 4.597 4.120 -0.003 0.000 0.293 71 V C -0.636 175.298 176.094 -0.267 0.000 1.021 71 V CA -0.602 61.580 62.300 -0.197 0.000 0.848 71 V CB 1.333 33.099 31.823 -0.096 0.000 0.998 71 V HN 0.746 nan 8.190 nan 0.000 0.424 72 L N 4.264 125.379 121.223 -0.179 0.000 2.295 72 L HA 0.920 5.258 4.340 -0.003 0.000 0.285 72 L C 0.392 177.271 176.870 0.014 0.000 1.035 72 L CA -0.194 54.583 54.840 -0.105 0.000 0.806 72 L CB 1.535 43.544 42.059 -0.082 0.000 1.214 72 L HN 0.725 nan 8.230 nan 0.000 0.426 73 A N 2.027 124.862 122.820 0.026 0.000 2.356 73 A HA 0.885 5.203 4.320 -0.003 0.000 0.323 73 A C 0.320 177.940 177.584 0.060 0.000 1.119 73 A CA -0.610 51.451 52.037 0.040 0.000 0.790 73 A CB 0.924 19.935 19.000 0.018 0.000 1.273 73 A HN 0.735 nan 8.150 nan 0.000 0.452 74 R N -0.709 119.823 120.500 0.054 0.000 3.908 74 R HA -0.129 4.209 4.340 -0.003 0.000 0.381 74 R C -0.435 175.910 176.300 0.076 0.000 1.135 74 R CA 1.316 57.448 56.100 0.053 0.000 0.990 74 R CB -2.059 28.268 30.300 0.044 0.000 1.557 74 R HN 0.786 nan 8.270 nan 0.000 0.535 75 N N -1.093 117.670 118.700 0.104 0.000 2.600 75 N HA 0.465 5.203 4.740 -0.003 0.000 0.272 75 N C 0.001 175.568 175.510 0.095 0.000 1.095 75 N CA 0.336 53.449 53.050 0.104 0.000 0.993 75 N CB 1.528 40.123 38.487 0.180 0.000 1.603 75 N HN 0.054 nan 8.380 nan 0.000 0.526 76 A N 3.041 125.874 122.820 0.022 0.000 2.123 76 A HA 0.067 4.385 4.320 -0.003 0.000 0.214 76 A C 0.819 178.375 177.584 -0.047 0.000 1.152 76 A CA 0.720 52.765 52.037 0.012 0.000 0.728 76 A CB -0.505 18.498 19.000 0.006 0.000 0.814 76 A HN 0.834 nan 8.150 nan 0.000 0.464 77 N N -0.896 117.702 118.700 -0.169 0.000 2.667 77 N HA -0.140 4.598 4.740 -0.003 0.000 0.263 77 N C -0.932 174.496 175.510 -0.137 0.000 1.038 77 N CA 0.906 53.769 53.050 -0.312 0.000 0.749 77 N CB -1.357 36.777 38.487 -0.589 0.000 0.892 77 N HN 0.193 nan 8.380 nan 0.000 0.546 78 V N 0.739 120.609 119.914 -0.074 0.000 2.823 78 V HA 0.825 4.943 4.120 -0.003 0.000 0.312 78 V C 0.837 176.943 176.094 0.021 0.000 1.072 78 V CA -0.571 61.727 62.300 -0.003 0.000 0.937 78 V CB 1.566 33.403 31.823 0.024 0.000 1.013 78 V HN 0.752 nan 8.190 nan 0.000 0.430 79 A N 2.755 125.630 122.820 0.091 0.000 2.415 79 A HA -0.161 4.157 4.320 -0.003 0.000 0.292 79 A C 0.884 178.488 177.584 0.034 0.000 1.452 79 A CA 1.270 53.377 52.037 0.117 0.000 0.750 79 A CB -1.655 17.446 19.000 0.168 0.000 1.099 79 A HN 1.494 nan 8.150 nan 0.000 0.391 80 T N -2.182 112.370 114.554 -0.004 0.000 3.132 80 T HA 0.532 4.880 4.350 -0.003 0.000 0.274 80 T C 1.837 176.524 174.700 -0.021 0.000 1.011 80 T CA 0.983 63.062 62.100 -0.034 0.000 0.899 80 T CB 0.136 68.948 68.868 -0.093 0.000 1.089 80 T HN 2.539 nan 8.240 nan 0.000 0.543 81 G N 2.130 110.926 108.800 -0.006 0.000 2.575 81 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.267 81 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.267 81 G C 0.431 175.323 174.900 -0.014 0.000 1.264 81 G CA -0.006 45.089 45.100 -0.008 0.000 0.935 81 G HN 0.521 nan 8.290 nan 0.000 0.568 82 L N 0.663 121.879 121.223 -0.010 0.000 2.056 82 L HA 0.099 4.437 4.340 -0.003 0.000 0.207 82 L C 2.701 179.569 176.870 -0.003 0.000 1.078 82 L CA 3.059 57.894 54.840 -0.008 0.000 0.749 82 L CB -0.879 41.176 42.059 -0.005 0.000 0.901 82 L HN 0.888 nan 8.230 nan 0.000 0.433 83 E N -0.846 119.353 120.200 -0.001 0.000 2.130 83 E HA -0.234 4.114 4.350 -0.003 0.000 0.196 83 E C 2.018 178.620 176.600 0.002 0.000 0.998 83 E CA 1.368 57.772 56.400 0.006 0.000 0.806 83 E CB -0.510 29.193 29.700 0.006 0.000 0.738 83 E HN 0.616 nan 8.360 nan 0.000 0.459 84 G N 0.133 108.920 108.800 -0.023 0.000 2.448 84 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 84 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 84 G C 1.204 176.089 174.900 -0.025 0.000 1.135 84 G CA 0.636 45.703 45.100 -0.055 0.000 0.784 84 G HN 0.330 nan 8.290 nan 0.000 0.543 85 E N 0.598 120.791 120.200 -0.011 0.000 2.047 85 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 85 E C 2.340 178.951 176.600 0.019 0.000 0.987 85 E CA 0.994 57.393 56.400 -0.002 0.000 0.799 85 E CB -0.119 29.576 29.700 -0.010 0.000 0.752 85 E HN 0.505 nan 8.360 nan 0.000 0.449 86 E N 0.976 121.190 120.200 0.022 0.000 2.038 86 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 86 E C 1.985 178.623 176.600 0.063 0.000 1.000 86 E CA 1.118 57.539 56.400 0.035 0.000 0.803 86 E CB -0.079 29.638 29.700 0.029 0.000 0.750 86 E HN 0.141 nan 8.360 nan 0.000 0.448 87 N N 0.526 119.278 118.700 0.087 0.000 2.137 87 N HA -0.179 4.559 4.740 -0.003 0.000 0.190 87 N C 1.595 177.226 175.510 0.202 0.000 1.017 87 N CA 1.336 54.486 53.050 0.168 0.000 0.859 87 N CB -0.412 38.221 38.487 0.244 0.000 1.002 87 N HN 0.189 nan 8.380 nan 0.000 0.428 88 A N 1.665 124.577 122.820 0.153 0.000 1.877 88 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 88 A C 2.228 179.864 177.584 0.088 0.000 1.186 88 A CA 1.291 53.411 52.037 0.139 0.000 0.620 88 A CB -0.377 18.667 19.000 0.073 0.000 0.822 88 A HN 0.302 nan 8.150 nan 0.000 0.443 89 R N -0.434 120.100 120.500 0.058 0.000 2.073 89 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 89 R C 2.308 178.635 176.300 0.044 0.000 1.134 89 R CA 1.422 57.545 56.100 0.038 0.000 0.952 89 R CB -0.564 29.751 30.300 0.025 0.000 0.850 89 R HN 0.793 nan 8.270 nan 0.000 0.433 90 E N 1.192 121.425 120.200 0.054 0.000 2.049 90 E HA -0.208 4.140 4.350 -0.003 0.000 0.198 90 E C 1.965 178.597 176.600 0.054 0.000 1.007 90 E CA 1.861 58.292 56.400 0.051 0.000 0.809 90 E CB 0.041 29.776 29.700 0.058 0.000 0.749 90 E HN 0.124 nan 8.360 nan 0.000 0.450 91 V N 1.449 121.408 119.914 0.075 0.000 2.427 91 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 91 V C 2.664 178.795 176.094 0.061 0.000 1.051 91 V CA 1.829 64.175 62.300 0.077 0.000 1.048 91 V CB -0.686 31.182 31.823 0.074 0.000 0.666 91 V HN 0.298 nan 8.190 nan 0.000 0.456 92 R N 0.516 121.044 120.500 0.048 0.000 2.066 92 R HA -0.147 4.191 4.340 -0.003 0.000 0.232 92 R C 2.391 178.704 176.300 0.021 0.000 1.131 92 R CA 2.081 58.197 56.100 0.028 0.000 0.955 92 R CB -0.391 29.922 30.300 0.023 0.000 0.851 92 R HN 0.625 nan 8.270 nan 0.000 0.432 93 E N 0.511 120.725 120.200 0.024 0.000 2.031 93 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 93 E C 2.014 178.622 176.600 0.013 0.000 0.994 93 E CA 1.488 57.899 56.400 0.018 0.000 0.800 93 E CB -0.950 28.761 29.700 0.018 0.000 0.752 93 E HN 0.575 nan 8.360 nan 0.000 0.447 94 A N 0.443 123.273 122.820 0.017 0.000 1.869 94 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 94 A C 2.749 180.329 177.584 -0.006 0.000 1.203 94 A CA 2.405 54.446 52.037 0.006 0.000 0.638 94 A CB -0.982 18.025 19.000 0.013 0.000 0.831 94 A HN 0.571 nan 8.150 nan 0.000 0.450 95 V N -0.254 119.666 119.914 0.009 0.000 2.392 95 V HA -0.287 3.831 4.120 -0.003 0.000 0.249 95 V C 3.030 179.092 176.094 -0.054 0.000 1.059 95 V CA 2.089 64.377 62.300 -0.019 0.000 1.051 95 V CB -1.314 30.515 31.823 0.009 0.000 0.658 95 V HN 0.686 nan 8.190 nan 0.000 0.455 96 A N 0.278 123.085 122.820 -0.022 0.000 1.845 96 A HA -0.258 4.060 4.320 -0.003 0.000 0.215 96 A C 2.552 180.140 177.584 0.006 0.000 1.195 96 A CA 2.961 54.994 52.037 -0.007 0.000 0.616 96 A CB -0.876 18.131 19.000 0.012 0.000 0.832 96 A HN 0.503 nan 8.150 nan 0.000 0.443 97 R N -0.742 119.762 120.500 0.007 0.000 2.083 97 R HA 0.012 4.350 4.340 -0.003 0.000 0.237 97 R C 2.621 178.930 176.300 0.015 0.000 1.137 97 R CA 2.588 58.698 56.100 0.016 0.000 0.951 97 R CB -1.838 28.467 30.300 0.007 0.000 0.851 97 R HN 1.097 nan 8.270 nan 0.000 0.434 98 A N 0.649 123.455 122.820 -0.023 0.000 1.917 98 A HA 0.003 4.321 4.320 -0.003 0.000 0.219 98 A C 2.275 179.845 177.584 -0.023 0.000 1.182 98 A CA 1.609 53.618 52.037 -0.047 0.000 0.633 98 A CB -0.203 18.729 19.000 -0.114 0.000 0.819 98 A HN 0.461 nan 8.150 nan 0.000 0.448 99 L N -0.966 120.215 121.223 -0.069 0.000 2.607 99 L HA 0.215 4.552 4.340 -0.003 0.000 0.228 99 L C 1.154 178.307 176.870 0.472 0.000 1.123 99 L CA 0.297 55.121 54.840 -0.027 0.000 0.890 99 L CB -0.732 40.915 42.059 -0.688 0.000 1.103 99 L HN 0.590 nan 8.230 nan 0.000 0.468 100 G N 1.941 110.876 108.800 0.224 0.000 2.392 100 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.256 100 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.256 100 G C -0.714 174.303 174.900 0.195 0.000 0.920 100 G CA 0.014 45.226 45.100 0.187 0.000 1.316 100 G HN 0.246 nan 8.290 nan 0.000 0.416 101 L N 2.212 123.510 121.223 0.126 0.000 2.540 101 L HA 0.527 4.865 4.340 -0.003 0.000 0.256 101 L C -2.221 174.689 176.870 0.067 0.000 1.001 101 L CA -2.429 52.478 54.840 0.110 0.000 0.843 101 L CB 2.448 44.580 42.059 0.121 0.000 1.436 101 L HN 0.161 nan 8.230 nan 0.000 0.410 102 P HA 0.059 nan 4.420 nan 0.000 0.267 102 P C 0.269 177.591 177.300 0.037 0.000 1.200 102 P CA -0.066 63.059 63.100 0.042 0.000 0.772 102 P CB 0.775 32.499 31.700 0.040 0.000 0.855 103 E N 1.964 122.181 120.200 0.028 0.000 2.070 103 E HA -0.164 4.184 4.350 -0.003 0.000 0.197 103 E C 1.686 178.301 176.600 0.025 0.000 1.004 103 E CA 1.479 57.893 56.400 0.023 0.000 0.805 103 E CB -0.630 29.081 29.700 0.017 0.000 0.744 103 E HN 0.685 nan 8.360 nan 0.000 0.451 104 G N -0.230 108.585 108.800 0.026 0.000 3.295 104 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.231 104 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.231 104 G C 0.526 175.449 174.900 0.039 0.000 1.277 104 G CA -0.011 45.106 45.100 0.027 0.000 1.013 104 G HN 0.244 nan 8.290 nan 0.000 0.509 105 E N -1.060 119.166 120.200 0.044 0.000 2.641 105 E HA 0.128 4.476 4.350 -0.003 0.000 0.224 105 E C -0.123 176.511 176.600 0.057 0.000 0.951 105 E CA -0.374 56.060 56.400 0.057 0.000 1.102 105 E CB 0.584 30.322 29.700 0.064 0.000 1.091 105 E HN 0.296 nan 8.360 nan 0.000 0.507 106 M N 2.444 122.068 119.600 0.041 0.000 2.088 106 M HA 0.313 4.791 4.480 -0.003 0.000 0.346 106 M C -1.050 175.268 176.300 0.031 0.000 1.111 106 M CA -0.718 54.599 55.300 0.029 0.000 1.017 106 M CB 0.370 32.977 32.600 0.010 0.000 1.568 106 M HN -0.113 nan 8.290 nan 0.000 0.445 107 L N 5.211 126.460 121.223 0.043 0.000 2.416 107 L HA 0.592 4.930 4.340 -0.003 0.000 0.262 107 L C -0.270 176.616 176.870 0.026 0.000 1.093 107 L CA -0.813 54.057 54.840 0.050 0.000 0.801 107 L CB 1.318 43.436 42.059 0.098 0.000 1.191 107 L HN 0.725 nan 8.230 nan 0.000 0.459 108 I N 0.983 121.569 120.570 0.027 0.000 2.512 108 I HA 0.627 4.795 4.170 -0.003 0.000 0.287 108 I C -0.914 175.224 176.117 0.035 0.000 1.069 108 I CA -0.250 61.057 61.300 0.011 0.000 1.056 108 I CB 1.650 39.658 38.000 0.013 0.000 1.229 108 I HN 0.691 nan 8.210 nan 0.000 0.429 109 A N 4.694 127.529 122.820 0.025 0.000 2.355 109 A HA 0.839 5.157 4.320 -0.003 0.000 0.324 109 A C -0.946 176.663 177.584 0.041 0.000 1.117 109 A CA -0.546 51.522 52.037 0.050 0.000 0.785 109 A CB 1.838 20.872 19.000 0.056 0.000 1.254 109 A HN 0.590 nan 8.150 nan 0.000 0.453 110 S N 0.269 116.009 115.700 0.066 0.000 2.750 110 S HA 0.622 5.090 4.470 -0.003 0.000 0.276 110 S C -0.737 173.905 174.600 0.070 0.000 1.165 110 S CA -0.073 58.182 58.200 0.091 0.000 1.047 110 S CB 1.120 64.410 63.200 0.150 0.000 1.056 110 S HN 1.266 nan 8.310 nan 0.000 0.481 111 T N 2.963 117.554 114.554 0.062 0.000 2.908 111 T HA 0.888 5.236 4.350 -0.003 0.000 0.290 111 T C 0.431 175.158 174.700 0.045 0.000 1.034 111 T CA 0.833 62.959 62.100 0.045 0.000 1.010 111 T CB 1.042 69.929 68.868 0.032 0.000 1.068 111 T HN 1.592 nan 8.240 nan 0.000 0.481 112 G N 1.714 110.533 108.800 0.031 0.000 2.295 112 G HA2 0.029 3.987 3.960 -0.003 0.000 0.195 112 G HA3 0.029 3.987 3.960 -0.003 0.000 0.195 112 G C -0.628 174.281 174.900 0.015 0.000 1.269 112 G CA -0.336 44.779 45.100 0.026 0.000 1.170 112 G HN 1.073 nan 8.290 nan 0.000 0.511 113 V N 1.198 121.121 119.914 0.014 0.000 2.928 113 V HA 0.292 4.410 4.120 -0.003 0.000 0.307 113 V C 1.059 177.146 176.094 -0.012 0.000 1.105 113 V CA 0.840 63.140 62.300 0.001 0.000 1.223 113 V CB 0.554 32.380 31.823 0.005 0.000 0.930 113 V HN 0.576 nan 8.190 nan 0.000 0.499 114 I N 2.379 122.935 120.570 -0.022 0.000 2.607 114 I HA 0.611 4.779 4.170 -0.003 0.000 0.305 114 I C 1.163 177.259 176.117 -0.034 0.000 0.995 114 I CA 0.107 61.389 61.300 -0.031 0.000 1.148 114 I CB 1.572 39.550 38.000 -0.038 0.000 1.323 114 I HN 0.828 nan 8.210 nan 0.000 0.461 115 G N 2.595 111.375 108.800 -0.033 0.000 2.179 115 G HA2 -0.239 3.718 3.960 -0.003 0.000 0.257 115 G HA3 -0.239 3.718 3.960 -0.003 0.000 0.257 115 G C 0.119 175.001 174.900 -0.031 0.000 1.010 115 G CA 0.489 45.573 45.100 -0.026 0.000 0.736 115 G HN 0.962 nan 8.290 nan 0.000 0.513 116 R N -0.109 120.364 120.500 -0.046 0.000 2.480 116 R HA 0.770 5.108 4.340 -0.003 0.000 0.306 116 R C 0.279 176.534 176.300 -0.074 0.000 0.958 116 R CA -0.599 55.478 56.100 -0.038 0.000 0.861 116 R CB 0.734 31.024 30.300 -0.016 0.000 1.171 116 R HN 0.361 nan 8.270 nan 0.000 0.445 117 Q N 1.078 120.849 119.800 -0.049 0.000 2.454 117 Q HA 0.182 4.520 4.340 -0.003 0.000 0.247 117 Q C -0.369 175.635 176.000 0.006 0.000 1.028 117 Q CA 0.047 55.815 55.803 -0.058 0.000 0.910 117 Q CB 0.232 28.969 28.738 -0.003 0.000 1.276 117 Q HN 0.638 nan 8.270 nan 0.000 0.489 118 Y N 1.026 121.345 120.300 0.031 0.000 2.330 118 Y HA 0.098 4.646 4.550 -0.004 0.000 0.341 118 Y C -1.420 174.500 175.900 0.034 0.000 1.278 118 Y CA -1.950 56.173 58.100 0.039 0.000 1.453 118 Y CB -0.384 38.107 38.460 0.052 0.000 1.342 118 Y HN 0.381 nan 8.280 nan 0.000 0.590 119 P HA 0.133 nan 4.420 nan 0.000 0.247 119 P C 0.265 177.615 177.300 0.083 0.000 1.756 119 P CA -0.006 63.161 63.100 0.113 0.000 1.117 119 P CB 0.190 31.933 31.700 0.073 0.000 1.869 120 M N 1.175 120.834 119.600 0.098 0.000 2.319 120 M HA -0.069 4.409 4.480 -0.003 0.000 0.265 120 M C 2.139 178.459 176.300 0.032 0.000 1.068 120 M CA 1.478 56.821 55.300 0.072 0.000 1.118 120 M CB -1.562 31.095 32.600 0.095 0.000 1.395 120 M HN 0.320 nan 8.290 nan 0.000 0.435 121 E N -0.121 120.097 120.200 0.029 0.000 2.110 121 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 121 E C 2.222 178.823 176.600 0.001 0.000 0.988 121 E CA 1.810 58.218 56.400 0.013 0.000 0.804 121 E CB -0.890 28.818 29.700 0.014 0.000 0.745 121 E HN 0.503 nan 8.360 nan 0.000 0.458 122 S N -0.873 114.826 115.700 -0.001 0.000 2.425 122 S HA 0.050 4.518 4.470 -0.003 0.000 0.225 122 S C 2.087 176.662 174.600 -0.042 0.000 1.024 122 S CA 0.748 58.937 58.200 -0.018 0.000 0.951 122 S CB -0.334 62.856 63.200 -0.018 0.000 0.796 122 S HN 0.529 nan 8.310 nan 0.000 0.498 123 I N 0.791 121.333 120.570 -0.045 0.000 2.353 123 I HA -0.070 4.098 4.170 -0.003 0.000 0.248 123 I C 2.753 178.829 176.117 -0.068 0.000 1.119 123 I CA 0.802 62.051 61.300 -0.086 0.000 1.417 123 I CB -0.305 37.649 38.000 -0.077 0.000 1.078 123 I HN 0.222 nan 8.210 nan 0.000 0.421 124 R N 1.011 121.491 120.500 -0.033 0.000 2.073 124 R HA -0.180 4.158 4.340 -0.003 0.000 0.234 124 R C 2.665 178.937 176.300 -0.046 0.000 1.134 124 R CA 2.017 58.099 56.100 -0.030 0.000 0.952 124 R CB -0.709 29.584 30.300 -0.010 0.000 0.850 124 R HN 0.452 nan 8.270 nan 0.000 0.433 125 E N 0.449 120.628 120.200 -0.034 0.000 2.085 125 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 125 E C 1.684 178.254 176.600 -0.050 0.000 0.994 125 E CA 1.936 58.315 56.400 -0.034 0.000 0.801 125 E CB -0.955 28.735 29.700 -0.017 0.000 0.743 125 E HN 0.651 nan 8.360 nan 0.000 0.453 126 H N -0.405 118.566 119.070 -0.166 0.000 2.524 126 H HA 0.212 4.766 4.556 -0.004 0.000 0.282 126 H C 1.961 177.138 175.328 -0.251 0.000 1.016 126 H CA 0.945 56.856 56.048 -0.227 0.000 1.270 126 H CB -0.142 29.408 29.762 -0.353 0.000 1.394 126 H HN 0.333 nan 8.280 nan 0.000 0.568 127 L N -0.087 120.987 121.223 -0.248 0.000 2.217 127 L HA -0.061 4.277 4.340 -0.003 0.000 0.211 127 L C 2.743 179.482 176.870 -0.218 0.000 1.107 127 L CA 1.327 56.024 54.840 -0.238 0.000 0.783 127 L CB -0.455 41.537 42.059 -0.111 0.000 0.919 127 L HN 0.418 nan 8.230 nan 0.000 0.442 128 K N -0.140 120.155 120.400 -0.175 0.000 2.365 128 K HA -0.099 4.219 4.320 -0.003 0.000 0.199 128 K C 1.768 178.276 176.600 -0.154 0.000 1.045 128 K CA 1.531 57.740 56.287 -0.130 0.000 0.962 128 K CB -1.083 31.365 32.500 -0.085 0.000 0.759 128 K HN 0.520 nan 8.250 nan 0.000 0.469 129 T N -2.081 112.328 114.554 -0.242 0.000 3.085 129 T HA 0.339 4.687 4.350 -0.003 0.000 0.264 129 T C 0.301 174.834 174.700 -0.279 0.000 1.019 129 T CA -0.345 61.625 62.100 -0.217 0.000 0.910 129 T CB -0.283 68.471 68.868 -0.190 0.000 1.059 129 T HN 0.155 nan 8.240 nan 0.000 0.542 130 L N 2.917 123.932 121.223 -0.346 0.000 2.433 130 L HA 0.647 4.985 4.340 -0.003 0.000 0.275 130 L C 0.027 176.754 176.870 -0.238 0.000 1.128 130 L CA 0.362 54.973 54.840 -0.383 0.000 0.875 130 L CB -0.550 41.279 42.059 -0.383 0.000 1.171 130 L HN 0.464 nan 8.230 nan 0.000 0.463 131 E N 4.055 124.132 120.200 -0.205 0.000 2.393 131 E HA 0.399 4.747 4.350 -0.003 0.000 0.273 131 E C -1.460 175.104 176.600 -0.059 0.000 0.918 131 E CA -0.787 55.571 56.400 -0.071 0.000 0.773 131 E CB 0.548 30.253 29.700 0.009 0.000 1.275 131 E HN 0.596 nan 8.360 nan 0.000 0.451 132 W N 1.846 123.119 121.300 -0.045 0.000 2.347 132 W HA 0.372 5.029 4.660 -0.004 0.000 0.333 132 W C -1.949 174.570 176.519 0.001 0.000 1.383 132 W CA -0.218 57.114 57.345 -0.021 0.000 1.283 132 W CB 0.201 29.649 29.460 -0.019 0.000 1.253 132 W HN 0.404 nan 8.180 nan 0.000 0.563 133 P HA 0.270 nan 4.420 nan 0.000 0.280 133 P C -0.409 176.989 177.300 0.163 0.000 1.244 133 P CA -0.400 62.799 63.100 0.165 0.000 0.784 133 P CB 0.785 32.568 31.700 0.139 0.000 0.913 134 A N 2.892 125.779 122.820 0.112 0.000 2.425 134 A HA 0.527 4.845 4.320 -0.003 0.000 0.242 134 A C 0.869 178.495 177.584 0.070 0.000 1.077 134 A CA 0.601 52.686 52.037 0.080 0.000 0.781 134 A CB -1.000 18.033 19.000 0.055 0.000 1.020 134 A HN 0.879 nan 8.150 nan 0.000 0.494 135 G N 0.803 109.635 108.800 0.054 0.000 2.870 135 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.685 135 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.685 135 G C -0.457 174.475 174.900 0.054 0.000 1.556 135 G CA 0.218 45.345 45.100 0.046 0.000 1.042 135 G HN 0.993 nan 8.290 nan 0.000 0.592 136 E N -0.119 120.108 120.200 0.046 0.000 2.259 136 E HA 0.732 5.080 4.350 -0.003 0.000 0.257 136 E C 0.782 177.392 176.600 0.017 0.000 0.998 136 E CA -0.121 56.306 56.400 0.046 0.000 0.866 136 E CB 1.585 31.324 29.700 0.065 0.000 1.220 136 E HN 2.129 nan 8.360 nan 0.000 0.415 137 G N -0.734 108.048 108.800 -0.030 0.000 2.627 137 G HA2 0.126 4.084 3.960 -0.003 0.000 0.214 137 G HA3 0.126 4.084 3.960 -0.003 0.000 0.214 137 G C 0.456 175.244 174.900 -0.188 0.000 1.331 137 G CA -0.139 44.907 45.100 -0.090 0.000 0.891 137 G HN 1.319 nan 8.290 nan 0.000 0.539 138 G N -2.710 106.012 108.800 -0.131 0.000 2.145 138 G HA2 0.053 4.011 3.960 -0.003 0.000 0.176 138 G HA3 0.053 4.011 3.960 -0.003 0.000 0.176 138 G C 0.769 175.596 174.900 -0.122 0.000 1.013 138 G CA 0.584 45.622 45.100 -0.104 0.000 0.689 138 G HN 1.435 nan 8.290 nan 0.000 0.506 139 F N 0.763 120.725 119.950 0.019 0.000 2.234 139 F HA 0.065 4.591 4.527 -0.002 0.000 0.299 139 F C 2.746 178.542 175.800 -0.007 0.000 1.087 139 F CA 2.215 60.214 58.000 -0.001 0.000 1.340 139 F CB -0.597 38.394 39.000 -0.015 0.000 1.031 139 F HN 0.369 nan 8.300 nan 0.000 0.500 140 D N 0.809 121.309 120.400 0.165 0.000 2.149 140 D HA -0.194 4.444 4.640 -0.003 0.000 0.198 140 D C 2.082 178.415 176.300 0.055 0.000 0.990 140 D CA 1.704 55.758 54.000 0.091 0.000 0.839 140 D CB -0.830 40.009 40.800 0.064 0.000 0.948 140 D HN 0.460 nan 8.370 nan 0.000 0.460 141 R N -0.908 119.612 120.500 0.035 0.000 2.300 141 R HA 0.561 4.899 4.340 -0.003 0.000 0.199 141 R C 2.358 178.660 176.300 0.003 0.000 0.920 141 R CA 0.956 57.060 56.100 0.008 0.000 1.046 141 R CB 0.162 30.454 30.300 -0.012 0.000 0.984 141 R HN 0.325 nan 8.270 nan 0.000 0.493 142 A N 1.910 124.744 122.820 0.023 0.000 1.874 142 A HA 0.181 4.499 4.320 -0.003 0.000 0.214 142 A C 2.491 180.099 177.584 0.041 0.000 1.189 142 A CA 1.023 53.077 52.037 0.028 0.000 0.615 142 A CB -0.576 18.458 19.000 0.058 0.000 0.830 142 A HN 0.406 nan 8.150 nan 0.000 0.443 143 A N 0.224 123.083 122.820 0.065 0.000 1.927 143 A HA -0.272 4.046 4.320 -0.003 0.000 0.220 143 A C 2.256 179.853 177.584 0.022 0.000 1.185 143 A CA 2.008 54.071 52.037 0.043 0.000 0.639 143 A CB -0.515 18.512 19.000 0.045 0.000 0.820 143 A HN 0.564 nan 8.150 nan 0.000 0.451 144 R N -1.102 119.409 120.500 0.018 0.000 2.090 144 R HA 0.071 4.409 4.340 -0.003 0.000 0.228 144 R C 2.249 178.550 176.300 0.002 0.000 1.110 144 R CA 0.999 57.103 56.100 0.008 0.000 0.973 144 R CB -0.318 29.985 30.300 0.005 0.000 0.869 144 R HN 0.493 nan 8.270 nan 0.000 0.440 145 A N 1.265 124.084 122.820 -0.002 0.000 2.206 145 A HA 0.011 4.329 4.320 -0.003 0.000 0.211 145 A C 1.902 179.482 177.584 -0.007 0.000 1.158 145 A CA 0.475 52.507 52.037 -0.009 0.000 0.761 145 A CB -0.438 18.550 19.000 -0.021 0.000 0.801 145 A HN 0.456 nan 8.150 nan 0.000 0.473 146 I N -4.544 116.025 120.570 -0.002 0.000 3.645 146 I HA 0.253 4.421 4.170 -0.003 0.000 0.300 146 I C 0.551 176.671 176.117 0.004 0.000 1.260 146 I CA -0.206 61.093 61.300 -0.001 0.000 1.365 146 I CB -0.254 37.747 38.000 0.001 0.000 1.077 146 I HN 0.046 nan 8.210 nan 0.000 0.439 147 M N 2.670 122.273 119.600 0.005 0.000 2.252 147 M HA 0.065 4.543 4.480 -0.003 0.000 0.329 147 M C 1.170 177.475 176.300 0.008 0.000 1.101 147 M CA 0.934 56.237 55.300 0.005 0.000 1.117 147 M CB 0.691 33.293 32.600 0.004 0.000 1.563 147 M HN 0.381 nan 8.290 nan 0.000 0.445 148 T N -3.114 111.445 114.554 0.008 0.000 3.409 148 T HA 0.070 4.418 4.350 -0.003 0.000 0.188 148 T C 1.348 176.052 174.700 0.006 0.000 0.929 148 T CA 0.452 62.558 62.100 0.009 0.000 1.184 148 T CB -0.383 68.492 68.868 0.012 0.000 1.570 148 T HN 0.719 nan 8.240 nan 0.000 0.367 149 T N 0.394 114.951 114.554 0.004 0.000 3.144 149 T HA 0.257 4.605 4.350 -0.003 0.000 0.249 149 T C -0.251 174.450 174.700 0.001 0.000 1.089 149 T CA -0.366 61.735 62.100 0.002 0.000 0.989 149 T CB -0.919 67.950 68.868 0.001 0.000 0.992 149 T HN 0.315 nan 8.240 nan 0.000 0.540 150 D N 2.280 122.681 120.400 0.001 0.000 2.378 150 D HA 0.270 4.908 4.640 -0.003 0.000 0.238 150 D C 1.479 177.779 176.300 -0.000 0.000 1.180 150 D CA 0.674 54.674 54.000 -0.000 0.000 0.895 150 D CB 0.945 41.745 40.800 -0.000 0.000 1.192 150 D HN 0.370 nan 8.370 nan 0.000 0.438 151 T N -3.498 111.055 114.554 -0.001 0.000 2.955 151 T HA 0.341 4.689 4.350 -0.003 0.000 0.251 151 T C 0.815 175.515 174.700 -0.001 0.000 1.002 151 T CA -0.051 62.048 62.100 -0.001 0.000 0.970 151 T CB 0.108 68.975 68.868 -0.002 0.000 1.091 151 T HN 0.466 nan 8.240 nan 0.000 0.495 152 R N 1.343 121.842 120.500 -0.001 0.000 2.807 152 R HA 0.864 5.202 4.340 -0.003 0.000 0.276 152 R C -3.490 172.810 176.300 -0.001 0.000 0.979 152 R CA -2.167 53.933 56.100 -0.001 0.000 0.928 152 R CB -0.297 30.001 30.300 -0.002 0.000 1.191 152 R HN 0.262 nan 8.270 nan 0.000 0.471 153 P HA 0.371 nan 4.420 nan 0.000 0.277 153 P C -1.220 176.080 177.300 -0.000 0.000 1.240 153 P CA -0.435 62.667 63.100 0.003 0.000 0.798 153 P CB 0.769 32.474 31.700 0.008 0.000 0.979 154 K N 1.610 122.008 120.400 -0.003 0.000 2.502 154 K HA 0.497 4.814 4.320 -0.003 0.000 0.254 154 K C -0.718 175.870 176.600 -0.019 0.000 0.947 154 K CA -0.521 55.759 56.287 -0.012 0.000 0.834 154 K CB 2.070 34.560 32.500 -0.016 0.000 1.112 154 K HN 0.429 nan 8.250 nan 0.000 0.427 155 E N 2.731 122.915 120.200 -0.027 0.000 2.347 155 E HA 0.325 4.673 4.350 -0.003 0.000 0.285 155 E C -2.044 174.522 176.600 -0.057 0.000 0.925 155 E CA -0.741 55.633 56.400 -0.042 0.000 0.779 155 E CB 2.230 31.924 29.700 -0.010 0.000 1.233 155 E HN 0.277 nan 8.360 nan 0.000 0.414 156 V N 2.601 122.459 119.914 -0.093 0.000 2.789 156 V HA 0.949 5.067 4.120 -0.003 0.000 0.311 156 V C -1.009 175.016 176.094 -0.115 0.000 1.073 156 V CA -0.041 62.207 62.300 -0.087 0.000 0.921 156 V CB 1.657 33.431 31.823 -0.081 0.000 1.009 156 V HN 0.809 nan 8.190 nan 0.000 0.426 157 R N 4.102 124.553 120.500 -0.082 0.000 2.513 157 R HA 0.897 5.235 4.340 -0.003 0.000 0.301 157 R C -1.769 174.496 176.300 -0.058 0.000 0.968 157 R CA -0.274 55.777 56.100 -0.082 0.000 0.872 157 R CB 1.674 31.944 30.300 -0.050 0.000 1.177 157 R HN 0.899 nan 8.270 nan 0.000 0.444 158 V N 0.955 120.832 119.914 -0.062 0.000 2.808 158 V HA 0.830 4.948 4.120 -0.003 0.000 0.308 158 V C 0.160 176.236 176.094 -0.030 0.000 1.099 158 V CA -0.417 61.858 62.300 -0.042 0.000 0.920 158 V CB 2.007 33.803 31.823 -0.045 0.000 1.014 158 V HN 1.289 nan 8.190 nan 0.000 0.425 159 S N 2.928 118.618 115.700 -0.016 0.000 2.462 159 S HA 0.832 5.300 4.470 -0.003 0.000 0.294 159 S C -0.593 174.005 174.600 -0.005 0.000 1.144 159 S CA -0.578 57.619 58.200 -0.005 0.000 1.088 159 S CB 1.205 64.406 63.200 0.002 0.000 1.009 159 S HN 0.737 nan 8.310 nan 0.000 0.484 160 V N 1.364 121.278 119.914 -0.000 0.000 2.482 160 V HA 0.703 4.820 4.120 -0.003 0.000 0.295 160 V C 0.953 177.052 176.094 0.007 0.000 1.026 160 V CA -0.188 62.112 62.300 0.001 0.000 0.856 160 V CB 0.504 32.325 31.823 -0.003 0.000 1.001 160 V HN 1.709 nan 8.190 nan 0.000 0.424 161 G N 2.988 111.792 108.800 0.007 0.000 2.441 161 G HA2 0.090 4.048 3.960 -0.003 0.000 0.298 161 G HA3 0.090 4.048 3.960 -0.003 0.000 0.298 161 G C 1.315 176.223 174.900 0.014 0.000 0.949 161 G CA 1.188 46.293 45.100 0.009 0.000 1.072 161 G HN 2.498 nan 8.290 nan 0.000 0.512 162 G N -2.230 106.580 108.800 0.015 0.000 2.217 162 G HA2 0.166 4.124 3.960 -0.003 0.000 0.246 162 G HA3 0.166 4.124 3.960 -0.003 0.000 0.246 162 G C 0.753 175.670 174.900 0.028 0.000 0.990 162 G CA 1.195 46.307 45.100 0.020 0.000 0.627 162 G HN 2.252 nan 8.290 nan 0.000 0.522 163 A N -0.377 122.461 122.820 0.030 0.000 2.282 163 A HA 0.824 5.142 4.320 -0.003 0.000 0.319 163 A C 0.229 177.836 177.584 0.038 0.000 1.121 163 A CA 0.636 52.698 52.037 0.043 0.000 0.836 163 A CB 1.073 20.101 19.000 0.045 0.000 1.146 163 A HN 0.646 nan 8.150 nan 0.000 0.494 164 T N 1.449 116.037 114.554 0.056 0.000 2.770 164 T HA 0.479 4.827 4.350 -0.003 0.000 0.283 164 T C -0.866 173.839 174.700 0.008 0.000 0.988 164 T CA -0.054 62.069 62.100 0.039 0.000 0.957 164 T CB 0.519 69.428 68.868 0.068 0.000 0.930 164 T HN 0.547 nan 8.240 nan 0.000 0.443 165 L N 5.803 126.999 121.223 -0.045 0.000 2.313 165 L HA 0.835 5.173 4.340 -0.003 0.000 0.283 165 L C -1.241 175.519 176.870 -0.184 0.000 1.013 165 L CA -0.402 54.371 54.840 -0.112 0.000 0.816 165 L CB 1.300 43.306 42.059 -0.089 0.000 1.236 165 L HN 0.414 nan 8.230 nan 0.000 0.419 166 V N 4.365 124.078 119.914 -0.335 0.000 2.686 166 V HA 0.847 4.965 4.120 -0.003 0.000 0.306 166 V C 0.118 175.862 176.094 -0.583 0.000 1.065 166 V CA -0.208 61.806 62.300 -0.477 0.000 0.894 166 V CB 1.847 33.271 31.823 -0.665 0.000 1.004 166 V HN 0.940 nan 8.190 nan 0.000 0.424 167 G N 4.430 112.991 108.800 -0.399 0.000 2.542 167 G HA2 0.807 4.765 3.960 -0.003 0.000 0.311 167 G HA3 0.807 4.765 3.960 -0.003 0.000 0.311 167 G C -1.015 173.748 174.900 -0.229 0.000 1.298 167 G CA -0.650 44.265 45.100 -0.308 0.000 0.973 167 G HN 0.900 nan 8.290 nan 0.000 0.487 168 I N -0.579 119.893 120.570 -0.163 0.000 2.693 168 I HA 0.963 5.131 4.170 -0.003 0.000 0.303 168 I C -0.089 175.996 176.117 -0.052 0.000 1.025 168 I CA -1.253 60.004 61.300 -0.072 0.000 1.086 168 I CB 2.490 40.491 38.000 0.002 0.000 1.268 168 I HN 0.688 nan 8.210 nan 0.000 0.440 169 A N 3.943 126.742 122.820 -0.034 0.000 2.594 169 A HA 0.858 5.176 4.320 -0.003 0.000 0.291 169 A C -1.290 176.285 177.584 -0.015 0.000 1.105 169 A CA -0.649 51.371 52.037 -0.028 0.000 0.694 169 A CB 2.084 21.062 19.000 -0.036 0.000 1.291 169 A HN 0.831 nan 8.150 nan 0.000 0.410 170 K N 0.453 120.846 120.400 -0.011 0.000 2.551 170 K HA 0.669 4.987 4.320 -0.003 0.000 0.269 170 K C -0.717 175.881 176.600 -0.004 0.000 0.949 170 K CA 0.344 56.628 56.287 -0.005 0.000 0.849 170 K CB 1.773 34.273 32.500 0.001 0.000 1.411 170 K HN 2.629 nan 8.250 nan 0.000 0.432 171 G N 0.915 109.713 108.800 -0.002 0.000 3.400 171 G HA2 0.054 4.012 3.960 -0.003 0.000 0.679 171 G HA3 0.054 4.012 3.960 -0.003 0.000 0.679 171 G C -0.416 174.481 174.900 -0.004 0.000 1.239 171 G CA -0.241 44.858 45.100 -0.001 0.000 1.049 171 G HN 1.145 nan 8.290 nan 0.000 0.539 172 V N -0.220 119.693 119.914 -0.003 0.000 3.261 172 V HA 0.811 4.929 4.120 -0.003 0.000 0.330 172 V C 0.873 176.965 176.094 -0.004 0.000 1.461 172 V CA 0.746 63.043 62.300 -0.004 0.000 1.127 172 V CB 0.395 32.216 31.823 -0.004 0.000 1.044 172 V HN 2.190 nan 8.190 nan 0.000 0.499 173 G N -1.063 107.736 108.800 -0.003 0.000 2.660 173 G HA2 0.513 4.471 3.960 -0.003 0.000 0.290 173 G HA3 0.513 4.471 3.960 -0.003 0.000 0.290 173 G C -0.290 174.608 174.900 -0.003 0.000 1.432 173 G CA -0.527 44.571 45.100 -0.004 0.000 0.807 173 G HN 0.720 nan 8.290 nan 0.000 0.485 174 M N -0.662 118.936 119.600 -0.004 0.000 2.206 174 M HA -0.179 4.299 4.480 -0.003 0.000 0.197 174 M C -1.290 175.010 176.300 0.000 0.000 0.375 174 M CA 0.430 55.728 55.300 -0.003 0.000 0.410 174 M CB -0.842 31.756 32.600 -0.003 0.000 1.204 174 M HN 0.565 nan 8.290 nan 0.000 0.932 175 L N 1.588 122.810 121.223 -0.001 0.000 2.442 175 L HA 0.523 4.861 4.340 -0.003 0.000 0.261 175 L C -0.567 176.302 176.870 -0.001 0.000 1.000 175 L CA 0.219 55.059 54.840 -0.000 0.000 0.882 175 L CB 1.445 43.503 42.059 -0.003 0.000 1.207 175 L HN 0.347 nan 8.230 nan 0.000 0.443 176 E N 4.625 124.826 120.200 0.001 0.000 2.759 176 E HA 0.421 4.769 4.350 -0.003 0.000 0.318 176 E C -2.525 174.077 176.600 0.002 0.000 1.093 176 E CA -1.235 55.165 56.400 0.000 0.000 0.762 176 E CB 0.893 30.593 29.700 0.001 0.000 1.543 176 E HN 0.381 nan 8.360 nan 0.000 0.381 177 P HA 0.276 nan 4.420 nan 0.000 0.271 177 P C -1.021 176.279 177.300 0.000 0.000 1.218 177 P CA -0.121 62.979 63.100 0.000 0.000 0.780 177 P CB 0.636 32.330 31.700 -0.010 0.000 0.901 178 D N 1.173 121.577 120.400 0.006 0.000 2.752 178 D HA 0.255 4.893 4.640 -0.003 0.000 0.242 178 D C -1.115 175.194 176.300 0.015 0.000 1.295 178 D CA -0.145 53.859 54.000 0.007 0.000 0.846 178 D CB -0.199 40.608 40.800 0.013 0.000 1.454 178 D HN 0.125 nan 8.370 nan 0.000 0.535 179 M N 1.452 121.053 119.600 0.002 0.000 2.478 179 M HA 0.854 5.332 4.480 -0.003 0.000 0.327 179 M C -0.025 176.276 176.300 0.002 0.000 1.187 179 M CA -0.523 54.780 55.300 0.004 0.000 1.022 179 M CB 2.132 34.705 32.600 -0.046 0.000 1.629 179 M HN 0.322 nan 8.290 nan 0.000 0.461 180 A N 0.000 122.840 122.820 0.034 0.000 2.254 180 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 180 A CA 0.000 52.059 52.037 0.037 0.000 0.836 180 A CB 0.000 19.027 19.000 0.046 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486