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 1c5f_1_M DATA FIRST_RESID 3 DATA SEQUENCE KKDRRRVFLD VTIDGNLAGR IVMELYNDIA PRTCNNFLML CTGMAGTGKI DATA SEQUENCE SGKPLHYKGS TFHRVIKNFM IQGGDFTKGD GTGGESIYGG MFDDEEFVMK DATA SEQUENCE HDEPFVVSMA NKGPNTNGSQ FFITTTPAPH LNNIHVVFGK VVSGQEVVTK DATA SEQUENCE IEYLKTNSKN RPLADVVILN CGELV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.565 176.600 -0.059 0.000 0.988 3 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 3 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 4 K N 1.741 122.120 120.400 -0.035 0.000 2.442 4 K HA -0.109 4.212 4.320 0.000 0.000 0.199 4 K C 0.490 177.076 176.600 -0.024 0.000 1.044 4 K CA 1.617 57.888 56.287 -0.028 0.000 0.941 4 K CB -0.027 32.463 32.500 -0.016 0.000 0.759 4 K HN 0.395 nan 8.250 nan 0.000 0.472 5 D N 0.379 120.765 120.400 -0.023 0.000 2.368 5 D HA -0.030 4.611 4.640 0.000 0.000 0.218 5 D C -0.006 176.285 176.300 -0.015 0.000 1.112 5 D CA -0.163 53.829 54.000 -0.012 0.000 0.834 5 D CB 0.105 40.904 40.800 -0.002 0.000 0.953 5 D HN -0.010 nan 8.370 nan 0.000 0.505 6 R N 1.337 121.811 120.500 -0.043 0.000 2.347 6 R HA 0.273 4.613 4.340 0.000 0.000 0.304 6 R C 0.414 176.702 176.300 -0.021 0.000 1.072 6 R CA -0.426 55.641 56.100 -0.056 0.000 0.980 6 R CB 1.032 31.234 30.300 -0.163 0.000 0.986 6 R HN -0.062 nan 8.270 nan 0.000 0.448 7 R N 2.677 123.188 120.500 0.019 0.000 2.532 7 R HA 0.379 4.720 4.340 0.000 0.000 0.272 7 R C 0.141 176.480 176.300 0.065 0.000 1.032 7 R CA -0.609 55.519 56.100 0.045 0.000 1.089 7 R CB 0.998 31.338 30.300 0.066 0.000 1.098 7 R HN 0.486 nan 8.270 nan 0.000 0.526 8 R N 0.671 121.220 120.500 0.081 0.000 2.480 8 R HA 0.426 4.766 4.340 0.000 0.000 0.306 8 R C -0.355 176.040 176.300 0.159 0.000 0.958 8 R CA -0.746 55.419 56.100 0.107 0.000 0.861 8 R CB 2.030 32.381 30.300 0.085 0.000 1.171 8 R HN 0.511 nan 8.270 nan 0.000 0.445 9 V N 0.246 120.275 119.914 0.191 0.000 3.046 9 V HA 0.839 4.959 4.120 0.000 0.000 0.316 9 V C -0.729 175.518 176.094 0.256 0.000 1.104 9 V CA -0.946 61.475 62.300 0.202 0.000 1.006 9 V CB 1.766 33.712 31.823 0.206 0.000 1.058 9 V HN 0.710 nan 8.190 nan 0.000 0.440 10 F N 0.669 120.686 119.950 0.111 0.000 2.629 10 F HA 0.914 5.441 4.527 0.000 0.000 0.316 10 F C -1.652 174.208 175.800 0.100 0.000 1.081 10 F CA -1.476 56.583 58.000 0.098 0.000 0.954 10 F CB 1.879 40.919 39.000 0.067 0.000 1.337 10 F HN 0.518 nan 8.300 nan 0.000 0.474 11 L N 2.744 124.101 121.223 0.224 0.000 2.441 11 L HA 0.387 4.727 4.340 0.000 0.000 0.270 11 L C -1.471 175.573 176.870 0.290 0.000 0.973 11 L CA -0.751 54.172 54.840 0.139 0.000 0.842 11 L CB 1.802 43.967 42.059 0.176 0.000 1.239 11 L HN 0.588 nan 8.230 nan 0.000 0.406 12 D N 2.642 123.219 120.400 0.295 0.000 2.264 12 D HA 0.472 5.112 4.640 0.000 0.000 0.250 12 D C -0.402 176.004 176.300 0.178 0.000 1.113 12 D CA -0.001 54.144 54.000 0.243 0.000 0.871 12 D CB 2.676 43.620 40.800 0.239 0.000 1.167 12 D HN 0.022 nan 8.370 nan 0.000 0.447 13 V N 1.698 121.708 119.914 0.159 0.000 2.715 13 V HA 0.592 4.712 4.120 0.000 0.000 0.310 13 V C 0.380 176.543 176.094 0.115 0.000 1.054 13 V CA -0.757 61.638 62.300 0.158 0.000 0.928 13 V CB 2.149 34.085 31.823 0.187 0.000 1.007 13 V HN 0.699 nan 8.190 nan 0.000 0.437 14 T N 1.005 115.625 114.554 0.110 0.000 2.908 14 T HA 0.821 5.171 4.350 0.000 0.000 0.290 14 T C -0.818 173.934 174.700 0.086 0.000 1.034 14 T CA -0.610 61.540 62.100 0.083 0.000 1.010 14 T CB 1.877 70.787 68.868 0.070 0.000 1.068 14 T HN 0.399 nan 8.240 nan 0.000 0.481 15 I N 1.591 122.202 120.570 0.068 0.000 2.439 15 I HA 0.318 4.488 4.170 0.000 0.000 0.285 15 I C -0.187 175.961 176.117 0.052 0.000 1.021 15 I CA -0.467 60.871 61.300 0.063 0.000 1.091 15 I CB 1.615 39.648 38.000 0.055 0.000 1.242 15 I HN 0.928 nan 8.210 nan 0.000 0.439 16 D N 5.007 125.438 120.400 0.052 0.000 2.811 16 D HA -0.208 4.433 4.640 0.000 0.000 0.231 16 D C 1.080 177.403 176.300 0.039 0.000 1.157 16 D CA 1.808 55.834 54.000 0.043 0.000 0.716 16 D CB -0.564 40.258 40.800 0.037 0.000 1.077 16 D HN 1.114 nan 8.370 nan 0.000 0.428 17 G N -1.573 107.253 108.800 0.044 0.000 2.299 17 G HA2 -0.321 3.639 3.960 0.000 0.000 0.237 17 G HA3 -0.321 3.639 3.960 0.000 0.000 0.237 17 G C 0.325 175.249 174.900 0.039 0.000 1.027 17 G CA 0.125 45.249 45.100 0.039 0.000 0.619 17 G HN 0.505 nan 8.290 nan 0.000 0.513 18 N N 0.821 119.544 118.700 0.039 0.000 2.515 18 N HA 0.507 5.247 4.740 0.000 0.000 0.279 18 N C 0.728 176.264 175.510 0.042 0.000 1.164 18 N CA -0.354 52.717 53.050 0.036 0.000 0.982 18 N CB 1.065 39.570 38.487 0.031 0.000 1.170 18 N HN 0.326 nan 8.380 nan 0.000 0.474 19 L N 0.818 122.065 121.223 0.039 0.000 2.467 19 L HA 0.127 4.467 4.340 0.000 0.000 0.270 19 L C 1.230 178.126 176.870 0.044 0.000 1.205 19 L CA 0.025 54.892 54.840 0.045 0.000 0.828 19 L CB 0.427 42.508 42.059 0.038 0.000 1.101 19 L HN 0.651 nan 8.230 nan 0.000 0.479 20 A N 1.445 124.296 122.820 0.052 0.000 2.600 20 A HA 0.586 4.906 4.320 0.000 0.000 0.252 20 A C 0.586 178.196 177.584 0.043 0.000 1.200 20 A CA 0.377 52.442 52.037 0.046 0.000 0.981 20 A CB 0.412 19.445 19.000 0.054 0.000 1.207 20 A HN 1.025 nan 8.150 nan 0.000 0.577 21 G N -0.353 108.477 108.800 0.050 0.000 2.525 21 G HA2 0.113 4.073 3.960 0.000 0.000 0.685 21 G HA3 0.113 4.073 3.960 0.000 0.000 0.685 21 G C -0.509 174.434 174.900 0.073 0.000 1.290 21 G CA -0.309 44.818 45.100 0.045 0.000 0.915 21 G HN 0.895 nan 8.290 nan 0.000 0.548 22 R N -0.716 119.825 120.500 0.068 0.000 2.589 22 R HA 0.771 5.112 4.340 0.000 0.000 0.293 22 R C -0.571 175.792 176.300 0.105 0.000 0.963 22 R CA -1.013 55.155 56.100 0.114 0.000 0.905 22 R CB 1.016 31.370 30.300 0.090 0.000 1.144 22 R HN 0.540 nan 8.270 nan 0.000 0.459 23 I N 4.220 124.885 120.570 0.158 0.000 2.362 23 I HA 0.291 4.461 4.170 0.000 0.000 0.289 23 I C -0.735 175.486 176.117 0.173 0.000 0.994 23 I CA -1.008 60.371 61.300 0.132 0.000 1.158 23 I CB 2.057 40.151 38.000 0.157 0.000 1.315 23 I HN 0.325 nan 8.210 nan 0.000 0.451 24 V N 7.459 127.445 119.914 0.120 0.000 2.459 24 V HA 0.507 4.628 4.120 0.000 0.000 0.295 24 V C -0.059 176.096 176.094 0.100 0.000 1.029 24 V CA -0.457 61.927 62.300 0.141 0.000 0.874 24 V CB 1.768 33.651 31.823 0.100 0.000 0.985 24 V HN 0.659 nan 8.190 nan 0.000 0.438 25 M N 3.639 123.312 119.600 0.121 0.000 2.465 25 M HA 0.516 4.996 4.480 0.000 0.000 0.316 25 M C -0.515 175.834 176.300 0.082 0.000 1.121 25 M CA -0.372 54.973 55.300 0.075 0.000 0.934 25 M CB 2.506 35.128 32.600 0.036 0.000 1.692 25 M HN 0.646 nan 8.290 nan 0.000 0.444 26 E N 3.405 123.644 120.200 0.066 0.000 2.134 26 E HA 0.492 4.842 4.350 0.000 0.000 0.278 26 E C -1.594 175.081 176.600 0.125 0.000 0.959 26 E CA -0.461 55.974 56.400 0.059 0.000 0.783 26 E CB 1.001 30.705 29.700 0.006 0.000 1.095 26 E HN 0.619 nan 8.360 nan 0.000 0.399 27 L N 4.463 125.763 121.223 0.129 0.000 2.334 27 L HA 0.249 4.589 4.340 0.000 0.000 0.277 27 L C -0.593 176.416 176.870 0.232 0.000 1.075 27 L CA -0.880 54.106 54.840 0.244 0.000 0.804 27 L CB 0.562 42.768 42.059 0.244 0.000 1.174 27 L HN 0.644 nan 8.230 nan 0.000 0.438 28 Y N 2.132 122.481 120.300 0.081 0.000 2.817 28 Y HA 0.148 4.698 4.550 0.000 0.000 0.339 28 Y C 1.115 177.063 175.900 0.080 0.000 1.281 28 Y CA -0.733 57.404 58.100 0.063 0.000 1.564 28 Y CB -0.566 37.920 38.460 0.044 0.000 1.628 28 Y HN 0.545 nan 8.280 nan 0.000 0.489 29 N N 0.920 119.712 118.700 0.154 0.000 2.149 29 N HA -0.209 4.532 4.740 0.000 0.000 0.188 29 N C 1.570 177.138 175.510 0.096 0.000 1.019 29 N CA 1.703 54.822 53.050 0.115 0.000 0.857 29 N CB -0.032 38.498 38.487 0.071 0.000 0.997 29 N HN 0.573 nan 8.380 nan 0.000 0.426 30 D N 0.215 120.664 120.400 0.082 0.000 2.263 30 D HA -0.135 4.505 4.640 0.000 0.000 0.208 30 D C 1.504 177.858 176.300 0.091 0.000 0.971 30 D CA 0.930 54.971 54.000 0.068 0.000 0.867 30 D CB -0.202 40.626 40.800 0.046 0.000 0.929 30 D HN 0.401 nan 8.370 nan 0.000 0.492 31 I N -0.181 120.472 120.570 0.138 0.000 3.039 31 I HA 0.155 4.325 4.170 0.000 0.000 0.270 31 I C 1.109 177.287 176.117 0.101 0.000 1.150 31 I CA 0.417 61.792 61.300 0.125 0.000 1.448 31 I CB 0.253 38.351 38.000 0.164 0.000 1.197 31 I HN -0.021 nan 8.210 nan 0.000 0.450 32 A N 1.893 124.792 122.820 0.132 0.000 3.258 32 A HA 0.395 4.715 4.320 0.000 0.000 0.318 32 A C -1.788 175.865 177.584 0.115 0.000 0.990 32 A CA -1.022 51.083 52.037 0.115 0.000 0.885 32 A CB -0.314 18.777 19.000 0.152 0.000 1.090 32 A HN -0.010 nan 8.150 nan 0.000 0.479 33 P HA -0.231 nan 4.420 nan 0.000 0.216 33 P C 1.418 178.759 177.300 0.069 0.000 1.150 33 P CA 1.106 64.249 63.100 0.072 0.000 0.843 33 P CB 0.312 32.040 31.700 0.047 0.000 0.787 34 R N -0.459 120.077 120.500 0.060 0.000 2.073 34 R HA -0.029 4.311 4.340 0.000 0.000 0.229 34 R C 2.316 178.682 176.300 0.111 0.000 1.120 34 R CA 1.961 58.099 56.100 0.063 0.000 0.967 34 R CB -0.785 29.502 30.300 -0.021 0.000 0.862 34 R HN 0.128 nan 8.270 nan 0.000 0.436 35 T N -0.793 113.844 114.554 0.139 0.000 2.904 35 T HA -0.095 4.255 4.350 0.000 0.000 0.267 35 T C 1.866 176.470 174.700 -0.160 0.000 1.059 35 T CA 1.019 63.166 62.100 0.078 0.000 1.137 35 T CB -0.206 68.666 68.868 0.008 0.000 0.879 35 T HN 0.342 nan 8.240 nan 0.000 0.467 36 C N 1.692 120.986 119.300 -0.010 0.000 2.457 36 C HA 0.028 4.488 4.460 0.000 0.000 0.278 36 C C 2.784 177.820 174.990 0.076 0.000 1.309 36 C CA 0.438 59.508 59.018 0.085 0.000 1.735 36 C CB -1.184 26.663 27.740 0.178 0.000 1.992 36 C HN 0.634 nan 8.230 nan 0.000 0.493 37 N N 1.492 120.215 118.700 0.038 0.000 2.244 37 N HA -0.120 4.620 4.740 0.000 0.000 0.183 37 N C 1.409 176.854 175.510 -0.107 0.000 1.016 37 N CA 1.591 54.639 53.050 -0.004 0.000 0.866 37 N CB -0.422 38.078 38.487 0.020 0.000 0.980 37 N HN 0.519 nan 8.380 nan 0.000 0.430 38 N N -0.505 118.094 118.700 -0.169 0.000 2.058 38 N HA -0.158 4.582 4.740 0.000 0.000 0.191 38 N C 1.528 176.944 175.510 -0.157 0.000 1.037 38 N CA 1.273 54.124 53.050 -0.331 0.000 0.848 38 N CB -0.609 37.637 38.487 -0.401 0.000 1.021 38 N HN 0.262 nan 8.380 nan 0.000 0.422 39 F N 0.961 120.802 119.950 -0.182 0.000 2.069 39 F HA -0.102 4.425 4.527 0.000 0.000 0.298 39 F C 2.226 178.015 175.800 -0.019 0.000 1.113 39 F CA 1.287 59.258 58.000 -0.048 0.000 1.214 39 F CB -0.631 38.369 39.000 -0.001 0.000 0.978 39 F HN 0.184 nan 8.300 nan 0.000 0.474 40 L N -0.456 120.848 121.223 0.135 0.000 2.012 40 L HA -0.299 4.042 4.340 0.000 0.000 0.210 40 L C 2.371 179.171 176.870 -0.117 0.000 1.073 40 L CA 1.405 56.266 54.840 0.035 0.000 0.748 40 L CB -0.350 41.751 42.059 0.071 0.000 0.891 40 L HN 0.162 nan 8.230 nan 0.000 0.431 41 M N -0.537 118.965 119.600 -0.163 0.000 2.108 41 M HA -0.232 4.248 4.480 0.000 0.000 0.261 41 M C 2.317 178.433 176.300 -0.306 0.000 1.066 41 M CA 1.756 56.920 55.300 -0.226 0.000 1.107 41 M CB -1.199 31.244 32.600 -0.262 0.000 1.356 41 M HN 0.327 nan 8.290 nan 0.000 0.406 42 L N -1.197 119.779 121.223 -0.411 0.000 2.265 42 L HA -0.238 4.102 4.340 0.000 0.000 0.215 42 L C 2.460 179.060 176.870 -0.449 0.000 1.117 42 L CA 0.573 55.035 54.840 -0.630 0.000 0.782 42 L CB -0.476 40.920 42.059 -1.104 0.000 0.914 42 L HN 0.356 nan 8.230 nan 0.000 0.441 43 C N -0.922 118.199 119.300 -0.297 0.000 2.467 43 C HA -0.076 4.384 4.460 0.000 0.000 0.279 43 C C 2.890 177.849 174.990 -0.051 0.000 1.347 43 C CA 1.337 60.263 59.018 -0.154 0.000 1.748 43 C CB -0.624 26.987 27.740 -0.216 0.000 1.977 43 C HN 0.654 nan 8.230 nan 0.000 0.501 44 T N -2.958 111.519 114.554 -0.127 0.000 3.037 44 T HA 0.272 4.622 4.350 0.000 0.000 0.251 44 T C 1.536 175.992 174.700 -0.407 0.000 1.079 44 T CA 1.197 63.202 62.100 -0.159 0.000 1.067 44 T CB -0.135 68.652 68.868 -0.134 0.000 0.948 44 T HN 0.814 nan 8.240 nan 0.000 0.496 45 G N 1.836 110.340 108.800 -0.492 0.000 2.225 45 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 45 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 45 G C 0.777 175.410 174.900 -0.446 0.000 1.024 45 G CA 0.564 45.238 45.100 -0.709 0.000 0.784 45 G HN 0.426 nan 8.290 nan 0.000 0.507 46 M N -0.311 119.102 119.600 -0.311 0.000 2.558 46 M HA 0.244 4.724 4.480 0.000 0.000 0.255 46 M C 2.512 178.698 176.300 -0.191 0.000 1.113 46 M CA 1.167 56.335 55.300 -0.220 0.000 1.097 46 M CB -0.518 31.982 32.600 -0.167 0.000 1.426 46 M HN 0.621 nan 8.290 nan 0.000 0.488 47 A N 0.190 122.880 122.820 -0.217 0.000 2.235 47 A HA 0.435 4.755 4.320 0.000 0.000 0.208 47 A C 1.477 178.963 177.584 -0.164 0.000 1.172 47 A CA 0.865 52.788 52.037 -0.189 0.000 0.786 47 A CB -0.736 18.125 19.000 -0.230 0.000 0.804 47 A HN 0.561 nan 8.150 nan 0.000 0.479 48 G N -1.053 107.641 108.800 -0.176 0.000 2.512 48 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 48 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 48 G C 0.153 174.976 174.900 -0.128 0.000 1.199 48 G CA -0.006 45.010 45.100 -0.142 0.000 0.941 48 G HN 0.777 nan 8.290 nan 0.000 0.569 49 T N 1.318 115.822 114.554 -0.083 0.000 2.909 49 T HA 0.570 4.920 4.350 0.000 0.000 0.289 49 T C 0.914 175.596 174.700 -0.030 0.000 1.005 49 T CA 0.602 62.672 62.100 -0.050 0.000 1.084 49 T CB 1.371 70.221 68.868 -0.029 0.000 0.975 49 T HN 1.519 nan 8.240 nan 0.000 0.509 50 G N 1.609 110.416 108.800 0.012 0.000 2.370 50 G HA2 0.310 4.270 3.960 0.000 0.000 0.272 50 G HA3 0.310 4.270 3.960 0.000 0.000 0.272 50 G C 0.636 175.554 174.900 0.029 0.000 1.208 50 G CA -0.671 44.453 45.100 0.040 0.000 0.856 50 G HN 0.547 nan 8.290 nan 0.000 0.500 51 K N 2.211 122.623 120.400 0.021 0.000 2.001 51 K HA -0.129 4.191 4.320 0.000 0.000 0.214 51 K C 2.176 178.789 176.600 0.022 0.000 1.050 51 K CA 1.331 57.629 56.287 0.018 0.000 0.934 51 K CB -0.332 32.180 32.500 0.020 0.000 0.718 51 K HN 0.602 nan 8.250 nan 0.000 0.443 52 I N -0.303 120.284 120.570 0.028 0.000 2.186 52 I HA -0.283 3.887 4.170 0.000 0.000 0.228 52 I C 2.383 178.513 176.117 0.022 0.000 1.062 52 I CA 1.218 62.531 61.300 0.023 0.000 1.347 52 I CB -0.779 37.234 38.000 0.022 0.000 1.122 52 I HN 0.240 nan 8.210 nan 0.000 0.402 53 S N 0.282 115.997 115.700 0.025 0.000 2.406 53 S HA -0.329 4.141 4.470 0.000 0.000 0.242 53 S C 1.746 176.369 174.600 0.038 0.000 1.079 53 S CA 2.868 61.085 58.200 0.029 0.000 1.133 53 S CB -0.860 62.375 63.200 0.059 0.000 1.005 53 S HN 0.905 nan 8.310 nan 0.000 0.443 54 G N 0.441 109.269 108.800 0.046 0.000 2.241 54 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 54 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 54 G C 0.153 175.079 174.900 0.044 0.000 0.998 54 G CA 0.525 45.645 45.100 0.034 0.000 0.621 54 G HN 0.691 nan 8.290 nan 0.000 0.519 55 K N 0.938 121.386 120.400 0.081 0.000 2.098 55 K HA 0.470 4.790 4.320 0.000 0.000 0.244 55 K C -2.568 174.085 176.600 0.088 0.000 1.014 55 K CA -1.793 54.555 56.287 0.102 0.000 0.917 55 K CB 0.690 33.291 32.500 0.168 0.000 1.072 55 K HN -0.013 nan 8.250 nan 0.000 0.477 56 P HA 0.058 nan 4.420 nan 0.000 0.271 56 P C -0.628 176.509 177.300 -0.272 0.000 1.226 56 P CA 0.097 63.148 63.100 -0.082 0.000 0.765 56 P CB 0.309 31.969 31.700 -0.067 0.000 0.835 57 L N 4.658 125.704 121.223 -0.295 0.000 2.400 57 L HA 0.125 4.465 4.340 0.000 0.000 0.262 57 L C 0.647 177.130 176.870 -0.646 0.000 1.309 57 L CA 0.540 55.068 54.840 -0.520 0.000 1.186 57 L CB -1.181 40.712 42.059 -0.277 0.000 1.375 57 L HN 0.540 nan 8.230 nan 0.000 0.433 58 H N -0.242 118.172 119.070 -1.093 0.000 3.029 58 H HA 0.113 4.669 4.556 0.000 0.000 0.358 58 H C -0.382 174.511 175.328 -0.726 0.000 1.129 58 H CA -0.734 54.864 56.048 -0.751 0.000 1.230 58 H CB 1.559 31.066 29.762 -0.425 0.000 1.827 58 H HN 0.189 nan 8.280 nan 0.000 0.530 59 Y N 2.178 122.193 120.300 -0.476 0.000 2.420 59 Y HA -0.006 4.544 4.550 0.000 0.000 0.292 59 Y C 1.372 177.030 175.900 -0.404 0.000 1.119 59 Y CA 0.392 58.284 58.100 -0.347 0.000 1.229 59 Y CB 0.063 38.358 38.460 -0.275 0.000 1.026 59 Y HN 0.347 nan 8.280 nan 0.000 0.554 60 K N 0.661 120.689 120.400 -0.619 0.000 2.405 60 K HA 0.087 4.407 4.320 0.000 0.000 0.273 60 K C 1.035 177.495 176.600 -0.234 0.000 1.116 60 K CA 1.183 57.174 56.287 -0.494 0.000 1.155 60 K CB -0.495 31.541 32.500 -0.774 0.000 0.858 60 K HN 0.580 nan 8.250 nan 0.000 0.477 61 G N 2.256 110.994 108.800 -0.104 0.000 2.232 61 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 61 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 61 G C 0.200 175.103 174.900 0.004 0.000 0.996 61 G CA 0.209 45.289 45.100 -0.033 0.000 0.626 61 G HN 0.850 nan 8.290 nan 0.000 0.509 62 S N 0.165 115.874 115.700 0.015 0.000 2.641 62 S HA 0.629 5.099 4.470 0.000 0.000 0.251 62 S C 0.441 175.035 174.600 -0.010 0.000 1.332 62 S CA 1.347 59.586 58.200 0.064 0.000 0.968 62 S CB 1.191 64.493 63.200 0.171 0.000 0.987 62 S HN 2.002 nan 8.310 nan 0.000 0.587 63 T N -3.047 111.483 114.554 -0.040 0.000 2.816 63 T HA 0.624 4.974 4.350 0.000 0.000 0.299 63 T C -1.259 173.335 174.700 -0.177 0.000 1.230 63 T CA -0.824 61.238 62.100 -0.064 0.000 1.007 63 T CB 0.573 69.472 68.868 0.053 0.000 1.289 63 T HN 0.408 nan 8.240 nan 0.000 0.508 64 F N 3.080 123.059 119.950 0.048 0.000 2.335 64 F HA 0.311 4.838 4.527 0.000 0.000 0.365 64 F C 1.878 177.673 175.800 -0.008 0.000 1.122 64 F CA -0.807 57.175 58.000 -0.029 0.000 1.151 64 F CB 0.653 39.617 39.000 -0.060 0.000 1.282 64 F HN 0.797 nan 8.300 nan 0.000 0.513 65 H N 2.207 121.315 119.070 0.063 0.000 2.539 65 H HA 0.211 4.767 4.556 0.000 0.000 0.267 65 H C 0.206 175.555 175.328 0.035 0.000 0.982 65 H CA 0.059 56.130 56.048 0.039 0.000 1.146 65 H CB 0.399 30.166 29.762 0.008 0.000 1.382 65 H HN 0.522 nan 8.280 nan 0.000 0.577 66 R N 1.090 121.362 120.500 -0.380 0.000 2.508 66 R HA 0.400 4.740 4.340 0.000 0.000 0.283 66 R C -1.901 174.283 176.300 -0.194 0.000 1.120 66 R CA -0.542 55.386 56.100 -0.286 0.000 0.958 66 R CB 2.069 32.111 30.300 -0.429 0.000 1.215 66 R HN 0.090 nan 8.270 nan 0.000 0.427 67 V N 2.321 122.160 119.914 -0.126 0.000 2.656 67 V HA 0.693 4.813 4.120 0.000 0.000 0.307 67 V C -0.730 175.297 176.094 -0.112 0.000 1.051 67 V CA -0.883 61.336 62.300 -0.135 0.000 0.893 67 V CB 2.096 33.839 31.823 -0.132 0.000 0.999 67 V HN 0.579 nan 8.190 nan 0.000 0.426 68 I N 2.996 123.500 120.570 -0.110 0.000 2.439 68 I HA 0.436 4.606 4.170 0.000 0.000 0.285 68 I C 0.303 176.355 176.117 -0.109 0.000 1.021 68 I CA -0.736 60.535 61.300 -0.048 0.000 1.091 68 I CB 1.736 39.810 38.000 0.125 0.000 1.242 68 I HN 0.802 nan 8.210 nan 0.000 0.439 69 K N 6.416 126.705 120.400 -0.186 0.000 2.491 69 K HA -0.017 4.303 4.320 0.000 0.000 0.279 69 K C 0.340 176.849 176.600 -0.152 0.000 1.026 69 K CA 0.429 56.521 56.287 -0.325 0.000 1.070 69 K CB 0.207 32.553 32.500 -0.257 0.000 0.887 69 K HN 0.513 nan 8.250 nan 0.000 0.481 70 N N 0.793 119.401 118.700 -0.153 0.000 2.948 70 N HA -0.238 4.502 4.740 0.000 0.000 0.239 70 N C -0.161 175.409 175.510 0.099 0.000 0.954 70 N CA 1.417 54.471 53.050 0.006 0.000 0.941 70 N CB -1.034 37.468 38.487 0.026 0.000 1.101 70 N HN 0.515 nan 8.380 nan 0.000 0.579 71 F N 0.502 120.378 119.950 -0.124 0.000 2.129 71 F HA 0.588 5.115 4.527 0.000 0.000 0.234 71 F C 0.520 176.271 175.800 -0.082 0.000 1.092 71 F CA 1.211 59.159 58.000 -0.087 0.000 1.242 71 F CB -0.032 38.914 39.000 -0.089 0.000 1.604 71 F HN -0.004 nan 8.300 nan 0.000 0.527 72 M N 0.814 120.191 119.600 -0.372 0.000 3.084 72 M HA 0.446 4.926 4.480 0.000 0.000 0.273 72 M C -1.718 174.404 176.300 -0.295 0.000 1.242 72 M CA -1.074 53.973 55.300 -0.422 0.000 0.819 72 M CB 1.696 33.918 32.600 -0.630 0.000 1.625 72 M HN 0.211 nan 8.290 nan 0.000 0.493 73 I N -1.198 119.239 120.570 -0.222 0.000 2.569 73 I HA 0.808 4.978 4.170 0.000 0.000 0.296 73 I C -1.319 174.744 176.117 -0.089 0.000 1.028 73 I CA -0.587 60.588 61.300 -0.207 0.000 1.082 73 I CB 2.064 39.835 38.000 -0.381 0.000 1.264 73 I HN 0.925 nan 8.210 nan 0.000 0.429 74 Q N 3.836 123.599 119.800 -0.062 0.000 2.356 74 Q HA 0.768 5.108 4.340 0.000 0.000 0.270 74 Q C -0.982 174.950 176.000 -0.114 0.000 1.058 74 Q CA -0.623 55.112 55.803 -0.113 0.000 0.802 74 Q CB 2.540 31.132 28.738 -0.243 0.000 1.303 74 Q HN 1.110 nan 8.270 nan 0.000 0.444 75 G N -0.120 108.452 108.800 -0.381 0.000 2.650 75 G HA2 0.553 4.513 3.960 0.000 0.000 0.310 75 G HA3 0.553 4.513 3.960 0.000 0.000 0.310 75 G C 0.067 174.767 174.900 -0.334 0.000 1.270 75 G CA -0.015 44.827 45.100 -0.429 0.000 0.810 75 G HN 1.149 nan 8.290 nan 0.000 0.493 76 G N -0.724 108.053 108.800 -0.040 0.000 2.157 76 G HA2 -0.151 3.809 3.960 0.000 0.000 0.239 76 G HA3 -0.151 3.809 3.960 0.000 0.000 0.239 76 G C -0.013 175.170 174.900 0.471 0.000 0.982 76 G CA 0.764 46.191 45.100 0.546 0.000 0.650 76 G HN 1.020 nan 8.290 nan 0.000 0.527 77 D N 0.594 121.097 120.400 0.172 0.000 2.479 77 D HA 0.509 5.149 4.640 0.000 0.000 0.218 77 D C 1.230 177.509 176.300 -0.036 0.000 1.131 77 D CA -1.051 52.917 54.000 -0.054 0.000 0.916 77 D CB -0.586 40.102 40.800 -0.186 0.000 1.022 77 D HN 0.328 nan 8.370 nan 0.000 0.515 78 F N 1.020 121.006 119.950 0.060 0.000 2.693 78 F HA 0.209 4.736 4.527 0.000 0.000 0.303 78 F C 1.651 177.453 175.800 0.004 0.000 1.097 78 F CA 0.058 58.075 58.000 0.028 0.000 1.330 78 F CB -0.317 38.701 39.000 0.030 0.000 1.067 78 F HN 0.183 nan 8.300 nan 0.000 0.565 79 T N -2.248 112.112 114.554 -0.324 0.000 3.021 79 T HA 0.206 4.556 4.350 0.000 0.000 0.245 79 T C 1.469 176.113 174.700 -0.092 0.000 1.028 79 T CA 0.439 62.437 62.100 -0.170 0.000 1.139 79 T CB -0.095 68.617 68.868 -0.259 0.000 0.884 79 T HN 0.319 nan 8.240 nan 0.000 0.457 80 K N 0.244 120.568 120.400 -0.126 0.000 2.464 80 K HA 0.414 4.734 4.320 0.000 0.000 0.206 80 K C 1.152 177.693 176.600 -0.097 0.000 1.186 80 K CA 0.255 56.486 56.287 -0.092 0.000 0.990 80 K CB 0.832 33.273 32.500 -0.099 0.000 1.003 80 K HN 0.388 nan 8.250 nan 0.000 0.562 81 G N 3.808 112.531 108.800 -0.128 0.000 2.356 81 G HA2 -0.252 3.708 3.960 0.000 0.000 0.296 81 G HA3 -0.252 3.708 3.960 0.000 0.000 0.296 81 G C -0.119 174.664 174.900 -0.194 0.000 1.022 81 G CA 1.187 46.209 45.100 -0.130 0.000 0.961 81 G HN 0.570 nan 8.290 nan 0.000 0.510 82 D N -3.258 116.937 120.400 -0.341 0.000 2.523 82 D HA 0.381 5.021 4.640 0.000 0.000 0.269 82 D C 1.514 177.532 176.300 -0.470 0.000 1.374 82 D CA 0.958 54.771 54.000 -0.313 0.000 0.820 82 D CB -0.438 40.294 40.800 -0.114 0.000 1.211 82 D HN 1.451 nan 8.370 nan 0.000 0.502 83 G N 0.379 108.724 108.800 -0.758 0.000 2.232 83 G HA2 -0.322 3.638 3.960 0.000 0.000 0.226 83 G HA3 -0.322 3.638 3.960 0.000 0.000 0.226 83 G C 1.215 176.040 174.900 -0.124 0.000 0.996 83 G CA 0.728 45.613 45.100 -0.358 0.000 0.626 83 G HN 0.762 nan 8.290 nan 0.000 0.509 84 T N -0.970 113.505 114.554 -0.132 0.000 3.081 84 T HA 0.552 4.902 4.350 0.000 0.000 0.250 84 T C 1.444 176.094 174.700 -0.084 0.000 1.100 84 T CA 1.340 63.396 62.100 -0.074 0.000 1.038 84 T CB 0.694 69.528 68.868 -0.057 0.000 0.962 84 T HN 1.329 nan 8.240 nan 0.000 0.516 85 G N -0.132 108.589 108.800 -0.131 0.000 2.857 85 G HA2 0.649 4.609 3.960 0.000 0.000 0.217 85 G HA3 0.649 4.609 3.960 0.000 0.000 0.217 85 G C 0.201 174.990 174.900 -0.185 0.000 1.357 85 G CA -0.502 44.505 45.100 -0.155 0.000 1.033 85 G HN 1.152 nan 8.290 nan 0.000 0.571 86 G N -1.622 106.978 108.800 -0.333 0.000 2.617 86 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 86 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 86 G C -0.832 173.906 174.900 -0.270 0.000 1.214 86 G CA 0.212 45.053 45.100 -0.432 0.000 0.796 86 G HN 0.922 nan 8.290 nan 0.000 0.654 87 E N -0.534 119.541 120.200 -0.209 0.000 2.378 87 E HA 0.591 4.941 4.350 0.000 0.000 0.283 87 E C 0.299 177.002 176.600 0.172 0.000 0.979 87 E CA -0.152 56.266 56.400 0.029 0.000 0.795 87 E CB 1.471 31.189 29.700 0.030 0.000 1.221 87 E HN 1.290 nan 8.360 nan 0.000 0.428 88 S N 2.975 118.783 115.700 0.180 0.000 2.669 88 S HA 0.283 4.753 4.470 0.000 0.000 0.270 88 S C 1.500 176.057 174.600 -0.071 0.000 1.225 88 S CA -0.375 57.893 58.200 0.113 0.000 0.991 88 S CB 0.580 63.956 63.200 0.293 0.000 0.987 88 S HN 0.656 nan 8.310 nan 0.000 0.552 89 I N -2.372 117.986 120.570 -0.353 0.000 3.111 89 I HA 0.075 4.246 4.170 0.000 0.000 0.272 89 I C 0.651 176.537 176.117 -0.386 0.000 1.268 89 I CA 0.674 61.725 61.300 -0.416 0.000 1.467 89 I CB -0.514 37.143 38.000 -0.572 0.000 1.087 89 I HN 0.573 nan 8.210 nan 0.000 0.467 90 Y N 2.891 123.112 120.300 -0.131 0.000 2.462 90 Y HA 0.495 5.046 4.550 0.000 0.000 0.293 90 Y C 1.364 177.256 175.900 -0.014 0.000 1.195 90 Y CA -0.455 57.589 58.100 -0.093 0.000 1.276 90 Y CB -0.704 37.674 38.460 -0.138 0.000 1.082 90 Y HN 0.325 nan 8.280 nan 0.000 0.514 91 G N 0.071 108.929 108.800 0.098 0.000 3.450 91 G HA2 0.243 4.203 3.960 0.000 0.000 0.668 91 G HA3 0.243 4.203 3.960 0.000 0.000 0.668 91 G C 0.613 175.589 174.900 0.126 0.000 0.941 91 G CA -0.268 44.887 45.100 0.090 0.000 0.766 91 G HN 1.078 nan 8.290 nan 0.000 0.451 92 G N 2.267 111.132 108.800 0.110 0.000 2.543 92 G HA2 -0.059 3.901 3.960 0.000 0.000 0.286 92 G HA3 -0.059 3.901 3.960 0.000 0.000 0.286 92 G C 0.533 175.544 174.900 0.185 0.000 1.153 92 G CA 1.403 46.572 45.100 0.115 0.000 0.968 92 G HN 1.709 nan 8.290 nan 0.000 0.544 93 M N 0.379 120.095 119.600 0.193 0.000 2.777 93 M HA 0.778 5.258 4.480 0.000 0.000 0.307 93 M C -0.395 176.118 176.300 0.355 0.000 1.228 93 M CA -0.675 54.773 55.300 0.246 0.000 0.871 93 M CB 2.163 34.818 32.600 0.092 0.000 1.721 93 M HN 0.743 nan 8.290 nan 0.000 0.487 94 F N -2.011 117.997 119.950 0.097 0.000 2.599 94 F HA 0.646 5.173 4.527 0.000 0.000 0.311 94 F C -0.910 174.897 175.800 0.012 0.000 1.076 94 F CA -1.507 56.518 58.000 0.042 0.000 0.937 94 F CB 0.449 39.482 39.000 0.054 0.000 1.282 94 F HN 0.387 nan 8.300 nan 0.000 0.460 95 D N 1.157 121.574 120.400 0.027 0.000 2.368 95 D HA 0.060 4.700 4.640 0.000 0.000 0.240 95 D C -0.530 175.683 176.300 -0.144 0.000 1.169 95 D CA 0.163 54.118 54.000 -0.074 0.000 0.906 95 D CB 0.668 41.445 40.800 -0.037 0.000 1.187 95 D HN 0.485 nan 8.370 nan 0.000 0.435 96 D N 1.514 121.805 120.400 -0.181 0.000 2.417 96 D HA 0.031 4.671 4.640 0.000 0.000 0.250 96 D C 0.701 176.818 176.300 -0.305 0.000 1.166 96 D CA 0.354 54.183 54.000 -0.284 0.000 0.881 96 D CB 0.926 41.497 40.800 -0.382 0.000 1.164 96 D HN 0.261 nan 8.370 nan 0.000 0.467 97 E N 0.789 120.837 120.200 -0.254 0.000 2.620 97 E HA 0.049 4.399 4.350 0.000 0.000 0.255 97 E C 0.371 176.760 176.600 -0.351 0.000 1.346 97 E CA -0.512 55.774 56.400 -0.190 0.000 1.013 97 E CB 0.778 30.437 29.700 -0.068 0.000 1.131 97 E HN 0.390 nan 8.360 nan 0.000 0.608 98 E N 0.446 120.521 120.200 -0.208 0.000 2.413 98 E HA -0.075 4.275 4.350 0.000 0.000 0.263 98 E C -0.765 175.720 176.600 -0.191 0.000 1.015 98 E CA -0.188 56.099 56.400 -0.189 0.000 0.916 98 E CB 0.325 29.996 29.700 -0.048 0.000 0.947 98 E HN 0.248 nan 8.360 nan 0.000 0.440 99 F N 4.950 124.922 119.950 0.036 0.000 2.668 99 F HA 0.031 4.558 4.527 0.000 0.000 0.365 99 F C 1.126 176.941 175.800 0.024 0.000 1.165 99 F CA -0.264 57.760 58.000 0.039 0.000 1.344 99 F CB -0.340 38.689 39.000 0.048 0.000 1.658 99 F HN 0.324 nan 8.300 nan 0.000 0.620 100 V N -0.312 119.683 119.914 0.134 0.000 2.216 100 V HA -0.252 3.868 4.120 0.000 0.000 0.243 100 V C 1.609 177.735 176.094 0.054 0.000 1.044 100 V CA 1.271 63.621 62.300 0.084 0.000 0.995 100 V CB -0.382 31.472 31.823 0.052 0.000 0.633 100 V HN 0.345 nan 8.190 nan 0.000 0.446 101 M N 0.755 120.356 119.600 0.003 0.000 2.243 101 M HA 0.218 4.699 4.480 0.000 0.000 0.341 101 M C 0.024 176.275 176.300 -0.082 0.000 1.130 101 M CA 0.649 55.896 55.300 -0.089 0.000 1.162 101 M CB 0.436 32.900 32.600 -0.228 0.000 1.497 101 M HN 0.207 nan 8.290 nan 0.000 0.456 102 K N 0.951 121.285 120.400 -0.110 0.000 2.316 102 K HA 0.379 4.699 4.320 0.000 0.000 0.234 102 K C -0.623 175.865 176.600 -0.188 0.000 1.054 102 K CA -0.797 55.445 56.287 -0.075 0.000 0.879 102 K CB 0.891 33.407 32.500 0.027 0.000 1.252 102 K HN 0.596 nan 8.250 nan 0.000 0.471 103 H N 0.385 119.449 119.070 -0.011 0.000 2.655 103 H HA 0.160 4.717 4.556 0.000 0.000 0.309 103 H C -0.157 175.169 175.328 -0.004 0.000 1.180 103 H CA -0.040 55.999 56.048 -0.016 0.000 1.087 103 H CB -0.059 29.713 29.762 0.017 0.000 1.494 103 H HN 0.417 nan 8.280 nan 0.000 0.515 104 D N 0.696 121.136 120.400 0.066 0.000 2.347 104 D HA -0.040 4.600 4.640 0.000 0.000 0.213 104 D C 0.615 176.935 176.300 0.034 0.000 0.985 104 D CA 0.568 54.599 54.000 0.053 0.000 0.879 104 D CB 0.570 41.392 40.800 0.037 0.000 0.919 104 D HN 0.725 nan 8.370 nan 0.000 0.526 105 E N 0.568 120.777 120.200 0.015 0.000 2.343 105 E HA 0.460 4.810 4.350 0.000 0.000 0.270 105 E C -2.877 173.716 176.600 -0.012 0.000 0.895 105 E CA -2.028 54.380 56.400 0.013 0.000 0.767 105 E CB 2.572 32.285 29.700 0.021 0.000 1.248 105 E HN -0.233 nan 8.360 nan 0.000 0.440 106 P HA 0.057 nan 4.420 nan 0.000 0.274 106 P C -0.311 176.929 177.300 -0.099 0.000 1.256 106 P CA -0.210 62.775 63.100 -0.192 0.000 0.795 106 P CB 0.095 31.598 31.700 -0.328 0.000 1.038 107 F N -3.497 116.435 119.950 -0.031 0.000 3.074 107 F HA -0.189 4.338 4.527 0.000 0.000 0.287 107 F C 0.594 176.326 175.800 -0.114 0.000 0.932 107 F CA 0.521 58.485 58.000 -0.060 0.000 0.995 107 F CB -2.526 36.455 39.000 -0.033 0.000 0.966 107 F HN 0.134 nan 8.300 nan 0.000 0.721 108 V N -2.342 117.519 119.914 -0.088 0.000 2.630 108 V HA 0.891 5.011 4.120 0.000 0.000 0.305 108 V C 0.113 175.988 176.094 -0.365 0.000 1.046 108 V CA -1.154 61.011 62.300 -0.226 0.000 0.934 108 V CB 2.094 33.749 31.823 -0.279 0.000 1.003 108 V HN 0.014 nan 8.190 nan 0.000 0.451 109 V N 3.298 122.882 119.914 -0.551 0.000 2.370 109 V HA 0.692 4.812 4.120 0.000 0.000 0.279 109 V C 0.340 175.826 176.094 -1.013 0.000 1.029 109 V CA 0.211 62.054 62.300 -0.762 0.000 0.870 109 V CB 0.857 32.086 31.823 -0.991 0.000 0.984 109 V HN 1.166 nan 8.190 nan 0.000 0.451 110 S N 5.126 120.331 115.700 -0.824 0.000 2.599 110 S HA 0.731 5.201 4.470 0.000 0.000 0.287 110 S C -0.699 173.941 174.600 0.066 0.000 1.105 110 S CA -0.862 57.048 58.200 -0.484 0.000 0.899 110 S CB 1.640 64.418 63.200 -0.703 0.000 1.100 110 S HN 0.522 nan 8.310 nan 0.000 0.482 111 M N 3.078 122.984 119.600 0.510 0.000 2.185 111 M HA 0.441 4.921 4.480 0.000 0.000 0.357 111 M C 0.404 177.133 176.300 0.714 0.000 1.260 111 M CA -0.416 55.244 55.300 0.599 0.000 1.124 111 M CB 0.433 33.286 32.600 0.421 0.000 1.600 111 M HN 0.791 nan 8.290 nan 0.000 0.467 112 A N 4.382 127.573 122.820 0.619 0.000 2.302 112 A HA 0.674 4.995 4.320 0.000 0.000 0.285 112 A C 0.121 177.924 177.584 0.365 0.000 1.105 112 A CA -0.378 51.930 52.037 0.452 0.000 0.816 112 A CB 0.361 19.547 19.000 0.310 0.000 1.067 112 A HN 0.980 nan 8.150 nan 0.000 0.489 113 N N -0.732 118.165 118.700 0.327 0.000 3.439 113 N HA 0.498 5.238 4.740 0.000 0.000 0.313 113 N C -1.051 174.542 175.510 0.138 0.000 1.598 113 N CA -0.429 52.739 53.050 0.195 0.000 0.830 113 N CB 0.761 39.334 38.487 0.144 0.000 1.849 113 N HN 0.455 nan 8.380 nan 0.000 0.598 114 K N -1.499 118.945 120.400 0.074 0.000 3.257 114 K HA 0.612 4.932 4.320 0.000 0.000 0.196 114 K C -0.143 176.470 176.600 0.022 0.000 1.089 114 K CA -0.432 55.885 56.287 0.049 0.000 0.959 114 K CB 0.241 32.767 32.500 0.042 0.000 0.719 114 K HN 0.957 nan 8.250 nan 0.000 0.446 115 G N 1.241 110.043 108.800 0.004 0.000 2.353 115 G HA2 -0.013 3.947 3.960 0.000 0.000 0.424 115 G HA3 -0.013 3.947 3.960 0.000 0.000 0.424 115 G C -3.250 171.643 174.900 -0.012 0.000 1.320 115 G CA -1.175 43.919 45.100 -0.009 0.000 0.995 115 G HN -0.004 nan 8.290 nan 0.000 0.580 116 P HA 0.241 nan 4.420 nan 0.000 0.268 116 P C -0.094 177.208 177.300 0.004 0.000 1.205 116 P CA 0.095 63.207 63.100 0.021 0.000 0.771 116 P CB 0.240 31.958 31.700 0.031 0.000 0.858 117 N N 0.558 119.251 118.700 -0.011 0.000 2.696 117 N HA -0.139 4.601 4.740 0.000 0.000 0.256 117 N C -0.159 175.314 175.510 -0.062 0.000 1.031 117 N CA 1.444 54.459 53.050 -0.058 0.000 0.730 117 N CB -1.811 36.656 38.487 -0.033 0.000 0.894 117 N HN 0.607 nan 8.380 nan 0.000 0.544 118 T N -4.185 110.323 114.554 -0.076 0.000 3.460 118 T HA 0.101 4.451 4.350 0.000 0.000 0.304 118 T C 0.097 174.755 174.700 -0.070 0.000 0.991 118 T CA -0.598 61.475 62.100 -0.044 0.000 0.975 118 T CB 0.251 69.119 68.868 0.001 0.000 1.196 118 T HN 0.103 nan 8.240 nan 0.000 0.490 119 N N 2.073 120.623 118.700 -0.251 0.000 2.434 119 N HA 0.232 4.973 4.740 0.000 0.000 0.268 119 N C 0.909 176.354 175.510 -0.108 0.000 1.256 119 N CA 0.585 53.420 53.050 -0.359 0.000 0.914 119 N CB 1.502 39.315 38.487 -1.122 0.000 1.088 119 N HN 0.606 nan 8.380 nan 0.000 0.478 120 G N 1.091 109.976 108.800 0.142 0.000 2.754 120 G HA2 0.032 3.993 3.960 0.000 0.000 0.210 120 G HA3 0.032 3.993 3.960 0.000 0.000 0.210 120 G C 0.865 175.982 174.900 0.362 0.000 2.092 120 G CA 0.310 45.561 45.100 0.250 0.000 0.766 120 G HN 0.543 nan 8.290 nan 0.000 0.745 121 S N -1.361 114.526 115.700 0.313 0.000 2.631 121 S HA 0.247 4.717 4.470 0.000 0.000 0.246 121 S C 0.689 175.679 174.600 0.650 0.000 1.068 121 S CA -0.098 58.369 58.200 0.446 0.000 0.995 121 S CB 0.060 63.521 63.200 0.435 0.000 0.944 121 S HN 0.373 nan 8.310 nan 0.000 0.529 122 Q N 1.439 121.520 119.800 0.467 0.000 2.330 122 Q HA 0.445 4.785 4.340 0.000 0.000 0.279 122 Q C -0.740 175.628 176.000 0.613 0.000 1.024 122 Q CA 0.184 56.269 55.803 0.470 0.000 0.900 122 Q CB 0.392 29.296 28.738 0.276 0.000 1.221 122 Q HN 0.658 nan 8.270 nan 0.000 0.396 123 F N 0.447 120.647 119.950 0.417 0.000 2.664 123 F HA 0.788 5.315 4.527 0.000 0.000 0.317 123 F C -1.414 174.642 175.800 0.427 0.000 1.108 123 F CA -1.881 56.386 58.000 0.446 0.000 0.957 123 F CB 1.041 40.338 39.000 0.494 0.000 1.365 123 F HN 0.384 nan 8.300 nan 0.000 0.475 124 F N -0.228 119.771 119.950 0.082 0.000 2.613 124 F HA 0.835 5.362 4.527 0.000 0.000 0.310 124 F C -1.860 173.944 175.800 0.008 0.000 1.085 124 F CA -2.148 55.787 58.000 -0.108 0.000 0.945 124 F CB 1.459 40.325 39.000 -0.224 0.000 1.298 124 F HN 0.500 nan 8.300 nan 0.000 0.455 125 I N 2.746 123.321 120.570 0.009 0.000 2.382 125 I HA 0.323 4.493 4.170 0.000 0.000 0.286 125 I C 0.044 176.099 176.117 -0.105 0.000 1.002 125 I CA -0.750 60.510 61.300 -0.068 0.000 1.135 125 I CB 2.153 40.184 38.000 0.051 0.000 1.288 125 I HN 0.886 nan 8.210 nan 0.000 0.448 126 T N 0.706 115.167 114.554 -0.155 0.000 2.860 126 T HA 0.188 4.538 4.350 0.000 0.000 0.299 126 T C 0.896 175.371 174.700 -0.376 0.000 1.045 126 T CA -0.097 61.892 62.100 -0.185 0.000 1.071 126 T CB 1.354 70.174 68.868 -0.081 0.000 0.985 126 T HN 0.757 nan 8.240 nan 0.000 0.537 127 T N -2.829 111.490 114.554 -0.391 0.000 3.043 127 T HA 0.392 4.742 4.350 0.000 0.000 0.272 127 T C 0.512 174.937 174.700 -0.458 0.000 0.990 127 T CA 0.242 61.935 62.100 -0.678 0.000 0.897 127 T CB -0.270 68.404 68.868 -0.323 0.000 1.111 127 T HN 1.175 nan 8.240 nan 0.000 0.529 128 T N -1.370 113.048 114.554 -0.226 0.000 2.786 128 T HA 0.603 4.953 4.350 0.000 0.000 0.316 128 T C -3.491 171.212 174.700 0.005 0.000 1.503 128 T CA -1.486 60.565 62.100 -0.082 0.000 1.019 128 T CB 1.105 69.976 68.868 0.005 0.000 1.415 128 T HN -0.208 nan 8.240 nan 0.000 0.496 129 P HA 0.471 nan 4.420 nan 0.000 0.268 129 P C -0.589 176.800 177.300 0.150 0.000 1.208 129 P CA -0.239 62.911 63.100 0.083 0.000 0.777 129 P CB 0.399 32.139 31.700 0.066 0.000 0.875 130 A N 3.658 126.585 122.820 0.178 0.000 3.234 130 A HA 0.296 4.616 4.320 0.000 0.000 0.247 130 A C -1.574 176.004 177.584 -0.010 0.000 0.938 130 A CA -0.691 51.453 52.037 0.178 0.000 1.039 130 A CB 0.052 19.210 19.000 0.262 0.000 1.197 130 A HN 0.357 nan 8.150 nan 0.000 0.498 131 P HA -0.251 nan 4.420 nan 0.000 0.221 131 P C 0.927 178.239 177.300 0.019 0.000 1.141 131 P CA 1.548 64.690 63.100 0.070 0.000 0.794 131 P CB -0.411 31.340 31.700 0.085 0.000 0.764 132 H N -1.047 117.988 119.070 -0.058 0.000 2.555 132 H HA 0.118 4.674 4.556 0.000 0.000 0.269 132 H C 1.537 176.817 175.328 -0.080 0.000 0.988 132 H CA 0.299 56.303 56.048 -0.074 0.000 1.178 132 H CB -0.941 28.761 29.762 -0.100 0.000 1.373 132 H HN 0.224 nan 8.280 nan 0.000 0.588 133 L N 0.491 121.400 121.223 -0.525 0.000 2.616 133 L HA 0.110 4.450 4.340 0.000 0.000 0.229 133 L C 0.159 176.921 176.870 -0.180 0.000 1.110 133 L CA -0.290 54.303 54.840 -0.411 0.000 0.884 133 L CB -0.117 41.463 42.059 -0.799 0.000 1.115 133 L HN 0.011 nan 8.230 nan 0.000 0.481 134 N N 2.278 120.938 118.700 -0.066 0.000 2.412 134 N HA -0.046 4.694 4.740 0.000 0.000 0.254 134 N C 0.314 175.711 175.510 -0.188 0.000 1.232 134 N CA 0.453 53.540 53.050 0.062 0.000 0.880 134 N CB 0.291 38.822 38.487 0.073 0.000 1.076 134 N HN 0.174 nan 8.380 nan 0.000 0.458 135 N N 0.133 118.556 118.700 -0.462 0.000 2.925 135 N HA -0.189 4.551 4.740 0.000 0.000 0.244 135 N C 0.485 175.086 175.510 -1.515 0.000 1.000 135 N CA 1.189 53.572 53.050 -1.112 0.000 0.895 135 N CB -1.340 36.886 38.487 -0.434 0.000 1.119 135 N HN 0.797 nan 8.380 nan 0.000 0.569 136 I N -5.821 114.129 120.570 -1.033 0.000 4.665 136 I HA 0.249 4.419 4.170 0.000 0.000 0.360 136 I C -0.455 175.420 176.117 -0.404 0.000 1.259 136 I CA -0.140 60.800 61.300 -0.599 0.000 1.301 136 I CB 0.589 38.353 38.000 -0.392 0.000 1.746 136 I HN -0.101 nan 8.210 nan 0.000 0.598 137 H N 2.112 121.253 119.070 0.118 0.000 2.877 137 H HA 0.483 5.039 4.556 0.000 0.000 0.347 137 H C -0.878 174.809 175.328 0.599 0.000 1.042 137 H CA -0.546 55.760 56.048 0.429 0.000 1.276 137 H CB 3.123 33.156 29.762 0.451 0.000 1.681 137 H HN -0.124 nan 8.280 nan 0.000 0.521 138 V N 4.001 124.310 119.914 0.657 0.000 2.508 138 V HA 0.096 4.216 4.120 0.000 0.000 0.281 138 V C 0.580 176.881 176.094 0.344 0.000 1.041 138 V CA -0.515 62.064 62.300 0.464 0.000 1.016 138 V CB 1.102 33.072 31.823 0.245 0.000 0.984 138 V HN 0.387 nan 8.190 nan 0.000 0.478 139 V N 6.481 126.484 119.914 0.149 0.000 2.394 139 V HA 0.374 4.494 4.120 0.000 0.000 0.282 139 V C 0.282 176.366 176.094 -0.017 0.000 1.031 139 V CA -0.171 62.058 62.300 -0.118 0.000 0.881 139 V CB 0.987 32.576 31.823 -0.390 0.000 0.982 139 V HN 0.921 nan 8.190 nan 0.000 0.451 140 F N 1.687 121.532 119.950 -0.175 0.000 2.798 140 F HA 0.824 5.351 4.527 0.000 0.000 0.328 140 F C 0.596 176.327 175.800 -0.115 0.000 1.098 140 F CA -0.266 57.665 58.000 -0.115 0.000 1.172 140 F CB 0.186 39.169 39.000 -0.028 0.000 1.072 140 F HN 0.516 nan 8.300 nan 0.000 0.555 141 G N 0.633 109.005 108.800 -0.713 0.000 2.682 141 G HA2 0.547 4.507 3.960 0.000 0.000 0.290 141 G HA3 0.547 4.507 3.960 0.000 0.000 0.290 141 G C -2.237 172.453 174.900 -0.349 0.000 1.425 141 G CA -1.077 43.775 45.100 -0.414 0.000 0.807 141 G HN 0.220 nan 8.290 nan 0.000 0.482 142 K N -0.099 120.259 120.400 -0.071 0.000 2.498 142 K HA 0.593 4.913 4.320 0.000 0.000 0.254 142 K C -1.043 175.571 176.600 0.023 0.000 0.933 142 K CA -0.662 55.613 56.287 -0.020 0.000 0.806 142 K CB 2.645 35.198 32.500 0.089 0.000 1.301 142 K HN 0.336 nan 8.250 nan 0.000 0.432 143 V N 4.720 124.656 119.914 0.036 0.000 2.508 143 V HA 0.036 4.156 4.120 0.000 0.000 0.281 143 V C 1.194 177.288 176.094 0.001 0.000 1.041 143 V CA -0.141 62.173 62.300 0.024 0.000 1.016 143 V CB 1.000 32.836 31.823 0.021 0.000 0.984 143 V HN 0.730 nan 8.190 nan 0.000 0.478 144 V N 1.710 121.625 119.914 0.001 0.000 3.565 144 V HA 0.355 4.475 4.120 0.000 0.000 0.260 144 V C 0.668 176.739 176.094 -0.038 0.000 1.231 144 V CA 0.852 63.146 62.300 -0.009 0.000 1.100 144 V CB 0.316 32.144 31.823 0.008 0.000 0.807 144 V HN 0.871 nan 8.190 nan 0.000 0.454 145 S N -1.327 114.346 115.700 -0.045 0.000 2.547 145 S HA 0.635 5.105 4.470 0.000 0.000 0.270 145 S C 0.347 174.907 174.600 -0.067 0.000 1.150 145 S CA 0.517 58.681 58.200 -0.060 0.000 0.850 145 S CB 1.122 64.304 63.200 -0.030 0.000 1.118 145 S HN 2.042 nan 8.310 nan 0.000 0.461 146 G N 2.402 111.149 108.800 -0.090 0.000 2.149 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 146 G C 0.788 175.601 174.900 -0.145 0.000 1.018 146 G CA 0.568 45.621 45.100 -0.077 0.000 0.728 146 G HN 1.056 nan 8.290 nan 0.000 0.508 147 Q N 0.557 120.172 119.800 -0.307 0.000 2.291 147 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 147 Q C 1.988 177.802 176.000 -0.308 0.000 0.976 147 Q CA 1.577 57.019 55.803 -0.602 0.000 0.875 147 Q CB -0.361 27.493 28.738 -1.473 0.000 0.927 147 Q HN 0.790 nan 8.270 nan 0.000 0.450 148 E N 1.440 121.537 120.200 -0.172 0.000 2.274 148 E HA -0.067 4.283 4.350 0.000 0.000 0.194 148 E C 1.911 178.508 176.600 -0.005 0.000 0.996 148 E CA 0.803 57.172 56.400 -0.052 0.000 0.840 148 E CB -0.512 29.161 29.700 -0.045 0.000 0.772 148 E HN 0.226 nan 8.360 nan 0.000 0.491 149 V N 1.384 121.286 119.914 -0.021 0.000 2.453 149 V HA -0.170 3.950 4.120 0.000 0.000 0.247 149 V C 2.648 178.745 176.094 0.004 0.000 1.048 149 V CA 1.253 63.554 62.300 0.003 0.000 1.049 149 V CB -0.228 31.602 31.823 0.011 0.000 0.672 149 V HN 0.106 nan 8.190 nan 0.000 0.457 150 V N -0.101 119.826 119.914 0.022 0.000 2.343 150 V HA -0.256 3.864 4.120 0.000 0.000 0.247 150 V C 2.553 178.713 176.094 0.110 0.000 1.051 150 V CA 2.582 64.914 62.300 0.053 0.000 1.036 150 V CB -1.027 30.931 31.823 0.224 0.000 0.654 150 V HN 0.582 nan 8.190 nan 0.000 0.451 151 T N -0.275 114.406 114.554 0.212 0.000 2.643 151 T HA -0.259 4.091 4.350 0.000 0.000 0.264 151 T C 1.970 176.828 174.700 0.263 0.000 1.045 151 T CA 1.987 64.255 62.100 0.280 0.000 1.155 151 T CB -0.255 68.773 68.868 0.267 0.000 0.863 151 T HN 0.445 nan 8.240 nan 0.000 0.420 152 K N 0.668 121.157 120.400 0.149 0.000 2.059 152 K HA -0.124 4.196 4.320 0.000 0.000 0.212 152 K C 2.223 178.887 176.600 0.107 0.000 1.050 152 K CA 1.532 57.894 56.287 0.125 0.000 0.927 152 K CB -0.406 32.129 32.500 0.060 0.000 0.714 152 K HN 0.332 nan 8.250 nan 0.000 0.447 153 I N 0.844 121.432 120.570 0.030 0.000 2.286 153 I HA -0.248 3.922 4.170 0.000 0.000 0.248 153 I C 2.546 178.627 176.117 -0.059 0.000 1.115 153 I CA 1.351 62.626 61.300 -0.041 0.000 1.392 153 I CB -0.308 37.586 38.000 -0.176 0.000 1.065 153 I HN 0.398 nan 8.210 nan 0.000 0.418 154 E N 0.652 120.818 120.200 -0.056 0.000 2.204 154 E HA -0.215 4.135 4.350 0.000 0.000 0.194 154 E C 1.108 177.519 176.600 -0.314 0.000 0.989 154 E CA 1.194 57.480 56.400 -0.190 0.000 0.824 154 E CB 0.079 29.642 29.700 -0.228 0.000 0.756 154 E HN 0.551 nan 8.360 nan 0.000 0.477 155 Y N 0.279 120.569 120.300 -0.016 0.000 2.583 155 Y HA 0.255 4.805 4.550 0.000 0.000 0.294 155 Y C 0.278 176.176 175.900 -0.003 0.000 1.170 155 Y CA -0.278 57.819 58.100 -0.005 0.000 1.265 155 Y CB 0.224 38.685 38.460 0.002 0.000 1.119 155 Y HN -0.055 nan 8.280 nan 0.000 0.522 156 L N 0.756 122.014 121.223 0.059 0.000 2.436 156 L HA 0.165 4.505 4.340 0.000 0.000 0.265 156 L C 0.473 177.360 176.870 0.028 0.000 1.168 156 L CA -0.479 54.389 54.840 0.048 0.000 0.815 156 L CB 0.658 42.734 42.059 0.029 0.000 1.109 156 L HN 0.063 nan 8.230 nan 0.000 0.462 157 K N 1.111 121.531 120.400 0.033 0.000 2.401 157 K HA 0.182 4.502 4.320 0.000 0.000 0.278 157 K C 0.032 176.640 176.600 0.014 0.000 1.018 157 K CA -0.010 56.291 56.287 0.023 0.000 0.981 157 K CB 0.730 33.245 32.500 0.026 0.000 0.933 157 K HN 0.712 nan 8.250 nan 0.000 0.477 158 T N -0.809 113.748 114.554 0.006 0.000 2.858 158 T HA 0.369 4.719 4.350 0.000 0.000 0.285 158 T C -0.204 174.500 174.700 0.006 0.000 1.052 158 T CA -1.074 61.028 62.100 0.003 0.000 1.009 158 T CB 1.140 70.001 68.868 -0.010 0.000 1.241 158 T HN 0.634 nan 8.240 nan 0.000 0.542 159 N N -0.545 118.160 118.700 0.008 0.000 2.681 159 N HA 0.326 5.066 4.740 0.000 0.000 0.311 159 N C 1.556 177.068 175.510 0.004 0.000 1.303 159 N CA -0.144 52.911 53.050 0.008 0.000 0.926 159 N CB -0.007 38.488 38.487 0.014 0.000 1.136 159 N HN 0.699 nan 8.380 nan 0.000 0.592 160 S N -0.661 115.042 115.700 0.005 0.000 2.387 160 S HA -0.219 4.252 4.470 0.000 0.000 0.230 160 S C 1.168 175.769 174.600 0.002 0.000 1.035 160 S CA 1.124 59.325 58.200 0.002 0.000 1.014 160 S CB -0.587 62.615 63.200 0.003 0.000 0.836 160 S HN 0.615 nan 8.310 nan 0.000 0.466 161 K N 0.886 121.290 120.400 0.008 0.000 2.426 161 K HA 0.195 4.515 4.320 0.000 0.000 0.193 161 K C -0.041 176.563 176.600 0.007 0.000 1.028 161 K CA 0.292 56.587 56.287 0.012 0.000 1.047 161 K CB -0.035 32.480 32.500 0.025 0.000 0.821 161 K HN 0.311 nan 8.250 nan 0.000 0.513 162 N N 0.838 119.538 118.700 -0.001 0.000 2.994 162 N HA -0.168 4.572 4.740 0.000 0.000 0.246 162 N C -0.528 174.974 175.510 -0.013 0.000 1.061 162 N CA 0.497 53.538 53.050 -0.015 0.000 0.845 162 N CB -0.896 37.574 38.487 -0.028 0.000 1.119 162 N HN 0.306 nan 8.380 nan 0.000 0.551 163 R N 1.551 122.057 120.500 0.011 0.000 2.265 163 R HA 0.325 4.665 4.340 0.000 0.000 0.314 163 R C -2.543 173.771 176.300 0.024 0.000 1.053 163 R CA -1.088 55.029 56.100 0.028 0.000 0.931 163 R CB 0.769 31.102 30.300 0.054 0.000 1.024 163 R HN -0.211 nan 8.270 nan 0.000 0.457 164 P HA -0.067 nan 4.420 nan 0.000 0.262 164 P C 0.266 177.587 177.300 0.034 0.000 1.182 164 P CA 0.308 63.424 63.100 0.027 0.000 0.761 164 P CB 0.546 32.269 31.700 0.039 0.000 0.795 165 L N 1.582 122.822 121.223 0.029 0.000 2.376 165 L HA -0.012 4.328 4.340 0.000 0.000 0.219 165 L C 1.077 177.967 176.870 0.034 0.000 1.133 165 L CA 0.695 55.552 54.840 0.029 0.000 0.816 165 L CB -0.354 41.719 42.059 0.025 0.000 0.933 165 L HN 0.377 nan 8.230 nan 0.000 0.449 166 A N -0.491 122.352 122.820 0.039 0.000 2.318 166 A HA 0.361 4.681 4.320 0.000 0.000 0.324 166 A C -0.764 176.853 177.584 0.055 0.000 1.170 166 A CA -0.729 51.334 52.037 0.043 0.000 0.810 166 A CB 0.543 19.569 19.000 0.042 0.000 1.198 166 A HN -0.026 nan 8.150 nan 0.000 0.484 167 D N 1.739 122.174 120.400 0.057 0.000 2.434 167 D HA 0.251 4.891 4.640 0.000 0.000 0.252 167 D C -0.286 176.067 176.300 0.088 0.000 1.185 167 D CA 0.673 54.715 54.000 0.070 0.000 0.886 167 D CB 1.004 41.840 40.800 0.059 0.000 1.148 167 D HN 0.129 nan 8.370 nan 0.000 0.483 168 V N 4.029 124.015 119.914 0.121 0.000 2.275 168 V HA 0.174 4.294 4.120 0.000 0.000 0.272 168 V C 0.326 176.536 176.094 0.193 0.000 1.028 168 V CA -0.696 61.708 62.300 0.175 0.000 0.810 168 V CB 1.342 33.304 31.823 0.232 0.000 1.043 168 V HN 0.200 nan 8.190 nan 0.000 0.453 169 V N 5.767 125.768 119.914 0.144 0.000 2.483 169 V HA 0.456 4.576 4.120 0.000 0.000 0.295 169 V C 0.221 176.380 176.094 0.108 0.000 1.035 169 V CA -0.623 61.737 62.300 0.100 0.000 0.896 169 V CB 2.272 34.135 31.823 0.067 0.000 0.986 169 V HN 0.638 nan 8.190 nan 0.000 0.447 170 I N 4.889 125.490 120.570 0.052 0.000 2.329 170 I HA 0.053 4.223 4.170 0.000 0.000 0.295 170 I C 1.028 177.160 176.117 0.024 0.000 1.109 170 I CA -0.053 61.276 61.300 0.049 0.000 1.297 170 I CB 0.932 38.911 38.000 -0.035 0.000 1.433 170 I HN 0.618 nan 8.210 nan 0.000 0.509 171 L N 7.527 128.785 121.223 0.059 0.000 1.988 171 L HA 0.022 4.363 4.340 0.000 0.000 0.207 171 L C 0.660 177.550 176.870 0.033 0.000 1.071 171 L CA 1.920 56.790 54.840 0.050 0.000 0.744 171 L CB -0.185 41.919 42.059 0.076 0.000 0.893 171 L HN 0.590 nan 8.230 nan 0.000 0.433 172 N N -1.690 117.053 118.700 0.072 0.000 2.469 172 N HA 0.598 5.338 4.740 0.000 0.000 0.286 172 N C -1.168 174.308 175.510 -0.057 0.000 1.275 172 N CA 0.140 53.231 53.050 0.070 0.000 0.790 172 N CB 1.776 40.403 38.487 0.234 0.000 1.446 172 N HN 0.423 nan 8.380 nan 0.000 0.501 173 C N -2.682 116.456 119.300 -0.270 0.000 3.292 173 C HA 0.965 5.425 4.460 0.000 0.000 0.338 173 C C 0.186 174.740 174.990 -0.727 0.000 1.323 173 C CA -0.240 58.333 59.018 -0.742 0.000 1.232 173 C CB 1.150 28.655 27.740 -0.391 0.000 1.517 173 C HN 0.980 nan 8.230 nan 0.000 0.470 174 G N 0.375 108.637 108.800 -0.896 0.000 2.351 174 G HA2 0.449 4.409 3.960 0.000 0.000 0.279 174 G HA3 0.449 4.409 3.960 0.000 0.000 0.279 174 G C -2.004 172.793 174.900 -0.172 0.000 1.297 174 G CA 0.052 44.949 45.100 -0.338 0.000 0.886 174 G HN 1.245 nan 8.290 nan 0.000 0.493 175 E N -0.416 119.833 120.200 0.081 0.000 2.191 175 E HA 0.585 4.935 4.350 0.000 0.000 0.274 175 E C -0.460 176.304 176.600 0.273 0.000 0.948 175 E CA -0.763 55.733 56.400 0.161 0.000 0.802 175 E CB 1.363 31.116 29.700 0.089 0.000 1.137 175 E HN 0.351 nan 8.360 nan 0.000 0.397 176 L N 5.687 127.068 121.223 0.263 0.000 2.422 176 L HA 0.208 4.548 4.340 0.000 0.000 0.256 176 L C 0.519 177.446 176.870 0.096 0.000 1.202 176 L CA -0.467 54.477 54.840 0.173 0.000 1.119 176 L CB 0.626 42.767 42.059 0.137 0.000 1.383 176 L HN 0.454 nan 8.230 nan 0.000 0.411 177 V N 0.000 119.962 119.914 0.080 0.000 2.409 177 V HA 0.000 4.120 4.120 0.000 0.000 0.244 177 V CA 0.000 62.329 62.300 0.048 0.000 1.235 177 V CB 0.000 31.846 31.823 0.039 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556