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_K 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 0.000 176.559 176.600 -0.068 0.000 0.988 3 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 3 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 4 K N 2.371 122.746 120.400 -0.041 0.000 2.283 4 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 4 K C 0.901 177.485 176.600 -0.026 0.000 1.048 4 K CA 1.982 58.251 56.287 -0.030 0.000 0.948 4 K CB -0.021 32.468 32.500 -0.018 0.000 0.742 4 K HN 0.090 nan 8.250 nan 0.000 0.458 5 D N 0.363 120.746 120.400 -0.028 0.000 2.162 5 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 5 D C 0.119 176.406 176.300 -0.021 0.000 0.967 5 D CA 0.543 54.533 54.000 -0.016 0.000 0.840 5 D CB -0.191 40.605 40.800 -0.007 0.000 0.972 5 D HN 0.147 nan 8.370 nan 0.000 0.482 6 R N 1.725 122.190 120.500 -0.058 0.000 2.523 6 R HA 0.053 4.393 4.340 -0.000 0.000 0.281 6 R C 0.574 176.855 176.300 -0.031 0.000 0.969 6 R CA 0.559 56.611 56.100 -0.080 0.000 1.093 6 R CB 0.475 30.652 30.300 -0.205 0.000 0.917 6 R HN 0.065 nan 8.270 nan 0.000 0.408 7 R N 2.877 123.383 120.500 0.011 0.000 2.902 7 R HA 0.510 4.850 4.340 -0.000 0.000 0.258 7 R C -0.141 176.198 176.300 0.065 0.000 1.071 7 R CA -1.071 55.053 56.100 0.040 0.000 1.024 7 R CB 1.639 31.974 30.300 0.060 0.000 1.184 7 R HN 0.517 nan 8.270 nan 0.000 0.492 8 R N 0.582 121.130 120.500 0.081 0.000 2.561 8 R HA 0.494 4.834 4.340 -0.000 0.000 0.297 8 R C -0.406 175.984 176.300 0.150 0.000 0.969 8 R CA -0.779 55.388 56.100 0.111 0.000 0.879 8 R CB 2.210 32.569 30.300 0.098 0.000 1.178 8 R HN 0.516 nan 8.270 nan 0.000 0.445 9 V N -0.182 119.836 119.914 0.174 0.000 3.074 9 V HA 0.819 4.939 4.120 -0.000 0.000 0.314 9 V C -0.728 175.483 176.094 0.195 0.000 1.117 9 V CA -1.045 61.340 62.300 0.142 0.000 1.014 9 V CB 1.753 33.663 31.823 0.144 0.000 1.057 9 V HN 0.709 nan 8.190 nan 0.000 0.438 10 F N -0.045 119.977 119.950 0.120 0.000 2.629 10 F HA 0.912 5.439 4.527 -0.000 0.000 0.316 10 F C -1.424 174.443 175.800 0.112 0.000 1.081 10 F CA -1.495 56.571 58.000 0.109 0.000 0.954 10 F CB 1.897 40.943 39.000 0.076 0.000 1.337 10 F HN 0.476 nan 8.300 nan 0.000 0.474 11 L N 2.482 123.884 121.223 0.299 0.000 2.404 11 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 11 L C -1.430 175.626 176.870 0.311 0.000 0.980 11 L CA -0.703 54.271 54.840 0.223 0.000 0.836 11 L CB 1.788 43.984 42.059 0.229 0.000 1.238 11 L HN 0.622 nan 8.230 nan 0.000 0.408 12 D N 3.189 123.774 120.400 0.309 0.000 2.249 12 D HA 0.392 5.032 4.640 -0.000 0.000 0.246 12 D C -0.451 175.958 176.300 0.181 0.000 1.114 12 D CA -0.047 54.094 54.000 0.235 0.000 0.854 12 D CB 2.846 43.780 40.800 0.223 0.000 1.132 12 D HN 0.033 nan 8.370 nan 0.000 0.461 13 V N 2.072 122.085 119.914 0.165 0.000 2.628 13 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 13 V C 0.430 176.595 176.094 0.118 0.000 1.045 13 V CA -0.685 61.713 62.300 0.163 0.000 0.905 13 V CB 2.068 34.010 31.823 0.199 0.000 0.997 13 V HN 0.654 nan 8.190 nan 0.000 0.436 14 T N 1.749 116.370 114.554 0.112 0.000 2.856 14 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 14 T C -0.724 174.029 174.700 0.088 0.000 1.008 14 T CA -0.540 61.611 62.100 0.085 0.000 0.997 14 T CB 1.643 70.553 68.868 0.070 0.000 0.992 14 T HN 0.377 nan 8.240 nan 0.000 0.454 15 I N 2.133 122.745 120.570 0.069 0.000 2.405 15 I HA 0.297 4.467 4.170 -0.000 0.000 0.280 15 I C -0.137 176.011 176.117 0.052 0.000 1.027 15 I CA -0.315 61.024 61.300 0.064 0.000 1.161 15 I CB 1.000 39.033 38.000 0.055 0.000 1.300 15 I HN 0.887 nan 8.210 nan 0.000 0.463 16 D N 4.950 125.381 120.400 0.053 0.000 2.907 16 D HA -0.183 4.457 4.640 -0.000 0.000 0.226 16 D C 1.037 177.360 176.300 0.039 0.000 1.141 16 D CA 1.701 55.727 54.000 0.043 0.000 0.779 16 D CB -0.625 40.198 40.800 0.037 0.000 1.095 16 D HN 1.059 nan 8.370 nan 0.000 0.430 17 G N -1.509 107.316 108.800 0.042 0.000 2.284 17 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.230 17 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.230 17 G C 0.245 175.167 174.900 0.037 0.000 1.021 17 G CA 0.043 45.165 45.100 0.037 0.000 0.619 17 G HN 0.453 nan 8.290 nan 0.000 0.510 18 N N 1.160 119.882 118.700 0.037 0.000 2.530 18 N HA 0.491 5.231 4.740 -0.000 0.000 0.277 18 N C 0.583 176.118 175.510 0.041 0.000 1.168 18 N CA -0.192 52.879 53.050 0.035 0.000 0.979 18 N CB 1.087 39.592 38.487 0.031 0.000 1.141 18 N HN 0.396 nan 8.380 nan 0.000 0.459 19 L N 0.866 122.111 121.223 0.038 0.000 2.416 19 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 19 L C 1.251 178.147 176.870 0.043 0.000 1.161 19 L CA -0.172 54.694 54.840 0.044 0.000 0.845 19 L CB 0.437 42.517 42.059 0.036 0.000 1.119 19 L HN 0.623 nan 8.230 nan 0.000 0.464 20 A N 2.073 124.925 122.820 0.054 0.000 2.469 20 A HA 0.627 4.947 4.320 -0.000 0.000 0.245 20 A C 0.744 178.357 177.584 0.049 0.000 1.221 20 A CA 0.326 52.393 52.037 0.050 0.000 0.946 20 A CB 0.213 19.248 19.000 0.058 0.000 1.049 20 A HN 1.017 nan 8.150 nan 0.000 0.529 21 G N -0.392 108.440 108.800 0.053 0.000 2.498 21 G HA2 0.099 4.059 3.960 -0.000 0.000 0.651 21 G HA3 0.099 4.059 3.960 -0.000 0.000 0.651 21 G C -0.514 174.433 174.900 0.078 0.000 1.284 21 G CA -0.339 44.791 45.100 0.050 0.000 0.950 21 G HN 0.878 nan 8.290 nan 0.000 0.511 22 R N -0.547 119.998 120.500 0.074 0.000 2.562 22 R HA 0.736 5.076 4.340 -0.000 0.000 0.298 22 R C -0.446 175.928 176.300 0.123 0.000 0.961 22 R CA -1.024 55.148 56.100 0.119 0.000 0.881 22 R CB 0.951 31.302 30.300 0.086 0.000 1.159 22 R HN 0.555 nan 8.270 nan 0.000 0.450 23 I N 4.454 125.130 120.570 0.177 0.000 2.336 23 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 23 I C -0.539 175.693 176.117 0.191 0.000 0.991 23 I CA -1.118 60.276 61.300 0.158 0.000 1.227 23 I CB 1.953 40.065 38.000 0.186 0.000 1.366 23 I HN 0.306 nan 8.210 nan 0.000 0.466 24 V N 7.359 127.355 119.914 0.138 0.000 2.417 24 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 24 V C -0.011 176.149 176.094 0.111 0.000 1.024 24 V CA -0.440 61.952 62.300 0.154 0.000 0.861 24 V CB 1.644 33.537 31.823 0.115 0.000 0.985 24 V HN 0.672 nan 8.190 nan 0.000 0.436 25 M N 3.738 123.413 119.600 0.126 0.000 2.465 25 M HA 0.510 4.990 4.480 -0.000 0.000 0.316 25 M C -0.455 175.895 176.300 0.083 0.000 1.121 25 M CA -0.338 55.004 55.300 0.071 0.000 0.934 25 M CB 2.472 35.086 32.600 0.023 0.000 1.692 25 M HN 0.662 nan 8.290 nan 0.000 0.444 26 E N 3.685 123.928 120.200 0.072 0.000 2.109 26 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 26 E C -1.632 175.050 176.600 0.138 0.000 0.954 26 E CA -0.476 55.976 56.400 0.086 0.000 0.779 26 E CB 0.979 30.723 29.700 0.072 0.000 1.093 26 E HN 0.635 nan 8.360 nan 0.000 0.401 27 L N 4.577 125.878 121.223 0.130 0.000 2.292 27 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 27 L C -0.519 176.491 176.870 0.232 0.000 1.065 27 L CA -0.914 54.048 54.840 0.202 0.000 0.806 27 L CB 0.539 42.726 42.059 0.212 0.000 1.175 27 L HN 0.635 nan 8.230 nan 0.000 0.431 28 Y N 2.600 122.924 120.300 0.040 0.000 2.667 28 Y HA 0.090 4.640 4.550 -0.000 0.000 0.340 28 Y C 1.201 177.139 175.900 0.063 0.000 1.303 28 Y CA -0.547 57.576 58.100 0.039 0.000 1.769 28 Y CB -0.771 37.700 38.460 0.018 0.000 1.804 28 Y HN 0.566 nan 8.280 nan 0.000 0.451 29 N N 0.803 119.578 118.700 0.125 0.000 2.149 29 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 29 N C 1.446 177.004 175.510 0.079 0.000 1.019 29 N CA 1.654 54.763 53.050 0.098 0.000 0.857 29 N CB -0.084 38.438 38.487 0.058 0.000 0.997 29 N HN 0.563 nan 8.380 nan 0.000 0.426 30 D N -0.142 120.291 120.400 0.055 0.000 2.392 30 D HA -0.107 4.533 4.640 -0.000 0.000 0.228 30 D C 0.997 177.344 176.300 0.079 0.000 1.003 30 D CA 0.703 54.731 54.000 0.047 0.000 0.917 30 D CB 0.114 40.924 40.800 0.016 0.000 0.890 30 D HN 0.297 nan 8.370 nan 0.000 0.532 31 I N 0.016 120.661 120.570 0.125 0.000 3.971 31 I HA 0.199 4.369 4.170 -0.000 0.000 0.303 31 I C 1.036 177.212 176.117 0.100 0.000 1.233 31 I CA 0.112 61.486 61.300 0.123 0.000 1.346 31 I CB -0.205 37.901 38.000 0.176 0.000 1.273 31 I HN -0.004 nan 8.210 nan 0.000 0.448 32 A N 3.082 125.980 122.820 0.129 0.000 3.317 32 A HA 0.485 4.805 4.320 -0.000 0.000 0.307 32 A C -1.692 175.960 177.584 0.113 0.000 1.003 32 A CA -0.917 51.187 52.037 0.112 0.000 0.882 32 A CB -0.018 19.074 19.000 0.153 0.000 1.136 32 A HN -0.007 nan 8.150 nan 0.000 0.488 33 P HA -0.268 nan 4.420 nan 0.000 0.214 33 P C 1.349 178.689 177.300 0.066 0.000 1.169 33 P CA 1.387 64.527 63.100 0.067 0.000 0.908 33 P CB 0.151 31.875 31.700 0.040 0.000 0.791 34 R N -0.719 119.814 120.500 0.056 0.000 2.081 34 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 34 R C 2.580 178.934 176.300 0.089 0.000 1.131 34 R CA 2.010 58.147 56.100 0.062 0.000 0.960 34 R CB -1.278 29.002 30.300 -0.033 0.000 0.856 34 R HN 0.271 nan 8.270 nan 0.000 0.436 35 T N 0.457 115.094 114.554 0.139 0.000 2.708 35 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 35 T C 2.136 176.784 174.700 -0.086 0.000 1.037 35 T CA 1.353 63.506 62.100 0.088 0.000 1.146 35 T CB -0.376 68.495 68.868 0.005 0.000 0.865 35 T HN 0.344 nan 8.240 nan 0.000 0.435 36 C N 1.646 120.968 119.300 0.036 0.000 2.429 36 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 36 C C 2.813 177.872 174.990 0.115 0.000 1.262 36 C CA 0.636 59.739 59.018 0.142 0.000 1.733 36 C CB -1.365 26.492 27.740 0.195 0.000 2.010 36 C HN 0.637 nan 8.230 nan 0.000 0.483 37 N N 1.501 120.236 118.700 0.059 0.000 2.166 37 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 37 N C 1.401 176.865 175.510 -0.076 0.000 1.019 37 N CA 1.781 54.840 53.050 0.015 0.000 0.856 37 N CB -0.510 37.997 38.487 0.033 0.000 0.993 37 N HN 0.541 nan 8.380 nan 0.000 0.426 38 N N -0.655 117.960 118.700 -0.140 0.000 2.084 38 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 38 N C 1.568 177.003 175.510 -0.125 0.000 1.030 38 N CA 1.275 54.145 53.050 -0.300 0.000 0.849 38 N CB -0.551 37.696 38.487 -0.400 0.000 1.012 38 N HN 0.308 nan 8.380 nan 0.000 0.423 39 F N 0.737 120.608 119.950 -0.132 0.000 2.102 39 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 39 F C 2.169 177.967 175.800 -0.003 0.000 1.105 39 F CA 0.975 58.977 58.000 0.003 0.000 1.239 39 F CB -0.406 38.649 39.000 0.093 0.000 0.991 39 F HN 0.133 nan 8.300 nan 0.000 0.474 40 L N 0.329 121.656 121.223 0.172 0.000 1.971 40 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 40 L C 2.180 178.987 176.870 -0.105 0.000 1.072 40 L CA 2.105 56.978 54.840 0.054 0.000 0.758 40 L CB -1.067 41.032 42.059 0.066 0.000 0.889 40 L HN 0.235 nan 8.230 nan 0.000 0.433 41 M N -0.496 119.016 119.600 -0.148 0.000 2.213 41 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 41 M C 2.383 178.495 176.300 -0.313 0.000 1.062 41 M CA 1.370 56.538 55.300 -0.220 0.000 1.105 41 M CB -1.167 31.289 32.600 -0.240 0.000 1.385 41 M HN 0.309 nan 8.290 nan 0.000 0.417 42 L N -1.445 119.534 121.223 -0.407 0.000 2.291 42 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 42 L C 2.420 178.973 176.870 -0.529 0.000 1.120 42 L CA 0.505 54.950 54.840 -0.657 0.000 0.799 42 L CB -0.457 40.937 42.059 -1.108 0.000 0.925 42 L HN 0.334 nan 8.230 nan 0.000 0.446 43 C N -0.783 118.315 119.300 -0.337 0.000 2.492 43 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 43 C C 2.892 177.823 174.990 -0.099 0.000 1.335 43 C CA 1.335 60.247 59.018 -0.177 0.000 1.734 43 C CB -0.590 27.002 27.740 -0.247 0.000 2.027 43 C HN 0.640 nan 8.230 nan 0.000 0.496 44 T N -2.779 111.672 114.554 -0.171 0.000 3.065 44 T HA 0.263 4.613 4.350 -0.000 0.000 0.252 44 T C 1.564 176.018 174.700 -0.410 0.000 1.099 44 T CA 1.201 63.186 62.100 -0.192 0.000 1.063 44 T CB -0.172 68.606 68.868 -0.149 0.000 0.948 44 T HN 0.798 nan 8.240 nan 0.000 0.506 45 G N 2.140 110.631 108.800 -0.514 0.000 2.203 45 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 45 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 45 G C 0.630 175.260 174.900 -0.451 0.000 1.012 45 G CA 0.515 45.182 45.100 -0.720 0.000 0.749 45 G HN 0.486 nan 8.290 nan 0.000 0.512 46 M N -0.033 119.379 119.600 -0.313 0.000 2.652 46 M HA 0.420 4.900 4.480 -0.000 0.000 0.226 46 M C 1.883 178.070 176.300 -0.188 0.000 1.244 46 M CA 0.688 55.858 55.300 -0.218 0.000 0.986 46 M CB -0.278 32.224 32.600 -0.162 0.000 1.666 46 M HN 0.587 nan 8.290 nan 0.000 0.460 47 A N -0.897 121.793 122.820 -0.217 0.000 2.382 47 A HA 0.571 4.891 4.320 -0.000 0.000 0.228 47 A C 1.340 178.831 177.584 -0.155 0.000 1.217 47 A CA 0.527 52.453 52.037 -0.184 0.000 0.923 47 A CB 0.099 18.966 19.000 -0.221 0.000 0.979 47 A HN 0.559 nan 8.150 nan 0.000 0.515 48 G N -0.330 108.371 108.800 -0.165 0.000 2.496 48 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.243 48 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.243 48 G C 0.361 175.187 174.900 -0.123 0.000 1.176 48 G CA 0.446 45.469 45.100 -0.128 0.000 0.940 48 G HN 1.562 nan 8.290 nan 0.000 0.573 49 T N -1.271 113.235 114.554 -0.080 0.000 2.937 49 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 49 T C 0.822 175.504 174.700 -0.029 0.000 1.012 49 T CA 0.628 62.695 62.100 -0.054 0.000 0.997 49 T CB 1.575 70.426 68.868 -0.028 0.000 1.136 49 T HN 2.102 nan 8.240 nan 0.000 0.551 50 G N 0.495 109.305 108.800 0.017 0.000 2.476 50 G HA2 0.401 4.361 3.960 -0.000 0.000 0.269 50 G HA3 0.401 4.361 3.960 -0.000 0.000 0.269 50 G C 0.711 175.629 174.900 0.030 0.000 1.195 50 G CA -0.830 44.296 45.100 0.043 0.000 0.843 50 G HN 0.653 nan 8.290 nan 0.000 0.545 51 K N 1.387 121.804 120.400 0.028 0.000 2.025 51 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 51 K C 2.221 178.837 176.600 0.027 0.000 1.049 51 K CA 1.129 57.430 56.287 0.024 0.000 0.933 51 K CB -0.223 32.294 32.500 0.028 0.000 0.714 51 K HN 0.597 nan 8.250 nan 0.000 0.438 52 I N 1.069 121.659 120.570 0.033 0.000 2.385 52 I HA -0.173 3.997 4.170 -0.000 0.000 0.244 52 I C 2.581 178.716 176.117 0.029 0.000 1.089 52 I CA 0.900 62.217 61.300 0.028 0.000 1.410 52 I CB -0.477 37.539 38.000 0.027 0.000 1.117 52 I HN 0.095 nan 8.210 nan 0.000 0.429 53 S N 1.131 116.855 115.700 0.040 0.000 2.383 53 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 53 S C 1.947 176.579 174.600 0.053 0.000 1.030 53 S CA 1.082 59.312 58.200 0.049 0.000 1.002 53 S CB -0.814 62.436 63.200 0.084 0.000 0.829 53 S HN 0.676 nan 8.310 nan 0.000 0.467 54 G N 1.005 109.836 108.800 0.051 0.000 2.162 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 54 G C 0.002 174.927 174.900 0.042 0.000 0.976 54 G CA 0.644 45.765 45.100 0.036 0.000 0.655 54 G HN 0.669 nan 8.290 nan 0.000 0.533 55 K N 0.823 121.268 120.400 0.076 0.000 2.185 55 K HA 0.528 4.848 4.320 -0.000 0.000 0.240 55 K C -2.479 174.135 176.600 0.024 0.000 0.983 55 K CA -2.048 54.285 56.287 0.075 0.000 0.873 55 K CB 1.898 34.489 32.500 0.152 0.000 1.118 55 K HN -0.001 nan 8.250 nan 0.000 0.441 56 P HA 0.031 nan 4.420 nan 0.000 0.271 56 P C -0.537 176.547 177.300 -0.360 0.000 1.220 56 P CA 0.134 63.146 63.100 -0.147 0.000 0.768 56 P CB 0.371 32.005 31.700 -0.110 0.000 0.848 57 L N 4.904 125.914 121.223 -0.356 0.000 2.448 57 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 57 L C 0.890 177.384 176.870 -0.627 0.000 1.201 57 L CA 0.440 54.949 54.840 -0.551 0.000 1.036 57 L CB -1.146 40.738 42.059 -0.292 0.000 1.325 57 L HN 0.554 nan 8.230 nan 0.000 0.441 58 H N 0.318 118.743 119.070 -1.076 0.000 3.087 58 H HA 0.111 4.667 4.556 -0.000 0.000 0.348 58 H C -0.341 174.594 175.328 -0.657 0.000 1.092 58 H CA -0.740 54.880 56.048 -0.714 0.000 1.285 58 H CB 1.464 30.971 29.762 -0.425 0.000 1.875 58 H HN 0.254 nan 8.280 nan 0.000 0.512 59 Y N 2.428 122.533 120.300 -0.327 0.000 2.337 59 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 59 Y C 1.406 177.103 175.900 -0.338 0.000 1.123 59 Y CA 0.588 58.540 58.100 -0.246 0.000 1.201 59 Y CB -0.026 38.305 38.460 -0.215 0.000 1.011 59 Y HN 0.393 nan 8.280 nan 0.000 0.545 60 K N 0.490 120.573 120.400 -0.528 0.000 2.477 60 K HA 0.048 4.368 4.320 -0.000 0.000 0.275 60 K C 1.147 177.599 176.600 -0.247 0.000 1.054 60 K CA 1.193 57.196 56.287 -0.473 0.000 1.135 60 K CB -0.363 31.646 32.500 -0.818 0.000 0.854 60 K HN 0.580 nan 8.250 nan 0.000 0.484 61 G N 2.274 111.010 108.800 -0.106 0.000 2.234 61 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.235 61 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.235 61 G C 0.161 175.064 174.900 0.005 0.000 0.997 61 G CA 0.330 45.405 45.100 -0.040 0.000 0.623 61 G HN 0.903 nan 8.290 nan 0.000 0.514 62 S N 0.167 115.881 115.700 0.023 0.000 2.626 62 S HA 0.700 5.170 4.470 -0.000 0.000 0.257 62 S C 0.544 175.146 174.600 0.003 0.000 1.288 62 S CA 1.077 59.320 58.200 0.072 0.000 0.980 62 S CB 1.445 64.758 63.200 0.187 0.000 0.975 62 S HN 1.820 nan 8.310 nan 0.000 0.577 63 T N -2.749 111.798 114.554 -0.010 0.000 2.773 63 T HA 0.684 5.034 4.350 -0.000 0.000 0.278 63 T C -1.159 173.439 174.700 -0.170 0.000 1.011 63 T CA -0.790 61.292 62.100 -0.030 0.000 1.014 63 T CB 0.618 69.526 68.868 0.066 0.000 1.293 63 T HN 0.435 nan 8.240 nan 0.000 0.554 64 F N 2.292 122.263 119.950 0.035 0.000 2.307 64 F HA 0.343 4.870 4.527 -0.000 0.000 0.369 64 F C 1.677 177.439 175.800 -0.064 0.000 1.076 64 F CA -1.060 56.901 58.000 -0.065 0.000 1.149 64 F CB 0.683 39.637 39.000 -0.077 0.000 1.410 64 F HN 0.802 nan 8.300 nan 0.000 0.481 65 H N 1.569 120.683 119.070 0.074 0.000 2.535 65 H HA 0.173 4.729 4.556 -0.000 0.000 0.273 65 H C 0.313 175.660 175.328 0.032 0.000 0.983 65 H CA 0.207 56.280 56.048 0.041 0.000 1.238 65 H CB 0.505 30.270 29.762 0.006 0.000 1.412 65 H HN 0.446 nan 8.280 nan 0.000 0.562 66 R N 1.139 121.355 120.500 -0.474 0.000 2.533 66 R HA 0.448 4.788 4.340 -0.000 0.000 0.288 66 R C -1.781 174.386 176.300 -0.222 0.000 1.039 66 R CA -0.631 55.299 56.100 -0.284 0.000 0.909 66 R CB 2.279 32.384 30.300 -0.324 0.000 1.195 66 R HN 0.101 nan 8.270 nan 0.000 0.438 67 V N 1.994 121.821 119.914 -0.144 0.000 2.760 67 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 67 V C -0.578 175.438 176.094 -0.130 0.000 1.077 67 V CA -0.832 61.370 62.300 -0.164 0.000 0.910 67 V CB 2.044 33.771 31.823 -0.160 0.000 1.008 67 V HN 0.694 nan 8.190 nan 0.000 0.424 68 I N 2.967 123.458 120.570 -0.132 0.000 2.447 68 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 68 I C 0.176 176.210 176.117 -0.139 0.000 1.023 68 I CA -0.784 60.483 61.300 -0.055 0.000 1.083 68 I CB 2.095 40.191 38.000 0.161 0.000 1.245 68 I HN 0.673 nan 8.210 nan 0.000 0.434 69 K N 5.717 125.976 120.400 -0.235 0.000 2.524 69 K HA -0.001 4.319 4.320 -0.000 0.000 0.279 69 K C 0.318 176.798 176.600 -0.200 0.000 0.993 69 K CA 0.327 56.349 56.287 -0.441 0.000 1.030 69 K CB 0.058 32.386 32.500 -0.286 0.000 0.891 69 K HN 0.590 nan 8.250 nan 0.000 0.488 70 N N 0.666 119.246 118.700 -0.200 0.000 2.753 70 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 70 N C -0.381 175.197 175.510 0.114 0.000 1.097 70 N CA 1.439 54.515 53.050 0.044 0.000 0.786 70 N CB -0.992 37.537 38.487 0.069 0.000 1.137 70 N HN 0.567 nan 8.380 nan 0.000 0.566 71 F N -0.135 119.729 119.950 -0.143 0.000 1.885 71 F HA 0.552 5.079 4.527 -0.000 0.000 0.228 71 F C 0.093 175.835 175.800 -0.096 0.000 1.217 71 F CA 1.121 59.063 58.000 -0.097 0.000 1.307 71 F CB -0.035 38.909 39.000 -0.094 0.000 1.822 71 F HN -0.020 nan 8.300 nan 0.000 0.336 72 M N 1.118 120.459 119.600 -0.432 0.000 3.012 72 M HA 0.463 4.943 4.480 -0.000 0.000 0.272 72 M C -1.885 174.197 176.300 -0.364 0.000 1.187 72 M CA -0.951 54.064 55.300 -0.475 0.000 0.813 72 M CB 1.840 34.049 32.600 -0.651 0.000 1.626 72 M HN 0.220 nan 8.290 nan 0.000 0.507 73 I N -0.727 119.672 120.570 -0.285 0.000 2.436 73 I HA 0.764 4.934 4.170 -0.000 0.000 0.289 73 I C -1.225 174.801 176.117 -0.151 0.000 1.010 73 I CA -0.526 60.603 61.300 -0.284 0.000 1.098 73 I CB 1.942 39.647 38.000 -0.492 0.000 1.266 73 I HN 0.951 nan 8.210 nan 0.000 0.434 74 Q N 4.911 124.622 119.800 -0.148 0.000 2.309 74 Q HA 0.830 5.170 4.340 -0.000 0.000 0.264 74 Q C -0.839 175.030 176.000 -0.219 0.000 1.008 74 Q CA -0.572 55.123 55.803 -0.181 0.000 0.853 74 Q CB 2.330 30.901 28.738 -0.278 0.000 1.314 74 Q HN 1.085 nan 8.270 nan 0.000 0.448 75 G N -0.110 108.445 108.800 -0.408 0.000 2.650 75 G HA2 0.537 4.497 3.960 -0.000 0.000 0.310 75 G HA3 0.537 4.497 3.960 -0.000 0.000 0.310 75 G C 0.082 174.766 174.900 -0.359 0.000 1.270 75 G CA -0.067 44.772 45.100 -0.434 0.000 0.810 75 G HN 1.229 nan 8.290 nan 0.000 0.493 76 G N -0.693 108.040 108.800 -0.112 0.000 2.176 76 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 76 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 76 G C 0.133 175.236 174.900 0.338 0.000 0.986 76 G CA 0.814 46.136 45.100 0.370 0.000 0.643 76 G HN 1.080 nan 8.290 nan 0.000 0.522 77 D N 0.889 121.362 120.400 0.121 0.000 2.483 77 D HA 0.444 5.084 4.640 -0.000 0.000 0.220 77 D C 1.465 177.738 176.300 -0.045 0.000 1.173 77 D CA -0.886 53.071 54.000 -0.073 0.000 0.964 77 D CB -0.830 39.869 40.800 -0.168 0.000 1.046 77 D HN 0.390 nan 8.370 nan 0.000 0.517 78 F N 0.739 120.741 119.950 0.085 0.000 2.797 78 F HA 0.128 4.655 4.527 -0.000 0.000 0.302 78 F C 1.813 177.623 175.800 0.016 0.000 1.130 78 F CA 0.403 58.431 58.000 0.047 0.000 1.387 78 F CB -0.423 38.607 39.000 0.051 0.000 1.107 78 F HN 0.186 nan 8.300 nan 0.000 0.577 79 T N -3.166 111.295 114.554 -0.155 0.000 3.033 79 T HA 0.173 4.523 4.350 -0.000 0.000 0.248 79 T C 1.514 176.192 174.700 -0.036 0.000 1.040 79 T CA 0.201 62.279 62.100 -0.037 0.000 1.133 79 T CB 0.014 68.808 68.868 -0.123 0.000 0.895 79 T HN 0.117 nan 8.240 nan 0.000 0.465 80 K N 0.541 120.889 120.400 -0.087 0.000 2.440 80 K HA 0.342 4.661 4.320 -0.000 0.000 0.207 80 K C 1.395 177.945 176.600 -0.084 0.000 1.112 80 K CA 0.529 56.771 56.287 -0.075 0.000 1.036 80 K CB 0.564 33.008 32.500 -0.094 0.000 0.935 80 K HN 0.488 nan 8.250 nan 0.000 0.564 81 G N 4.116 112.861 108.800 -0.091 0.000 2.416 81 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.301 81 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.301 81 G C 0.029 174.836 174.900 -0.156 0.000 0.985 81 G CA 1.403 46.452 45.100 -0.084 0.000 0.934 81 G HN 0.489 nan 8.290 nan 0.000 0.513 82 D N -3.313 116.897 120.400 -0.317 0.000 2.530 82 D HA 0.335 4.975 4.640 -0.000 0.000 0.290 82 D C 1.459 177.423 176.300 -0.561 0.000 1.398 82 D CA 0.838 54.636 54.000 -0.337 0.000 0.848 82 D CB -0.540 40.176 40.800 -0.140 0.000 1.279 82 D HN 1.414 nan 8.370 nan 0.000 0.483 83 G N 0.510 108.824 108.800 -0.810 0.000 2.194 83 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.236 83 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.236 83 G C 1.138 175.931 174.900 -0.178 0.000 0.987 83 G CA 0.881 45.682 45.100 -0.498 0.000 0.635 83 G HN 0.798 nan 8.290 nan 0.000 0.520 84 T N -1.511 112.943 114.554 -0.166 0.000 3.086 84 T HA 0.571 4.921 4.350 -0.000 0.000 0.250 84 T C 1.326 175.971 174.700 -0.091 0.000 1.074 84 T CA 1.213 63.258 62.100 -0.093 0.000 0.988 84 T CB 0.823 69.648 68.868 -0.072 0.000 0.988 84 T HN 1.422 nan 8.240 nan 0.000 0.530 85 G N -0.415 108.307 108.800 -0.129 0.000 3.212 85 G HA2 0.675 4.635 3.960 -0.000 0.000 0.188 85 G HA3 0.675 4.635 3.960 -0.000 0.000 0.188 85 G C 0.046 174.838 174.900 -0.180 0.000 1.254 85 G CA -0.591 44.426 45.100 -0.139 0.000 0.957 85 G HN 1.125 nan 8.290 nan 0.000 0.596 86 G N -1.424 107.192 108.800 -0.308 0.000 2.674 86 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 86 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 86 G C -0.892 173.839 174.900 -0.282 0.000 1.195 86 G CA 0.183 45.000 45.100 -0.471 0.000 0.776 86 G HN 0.814 nan 8.290 nan 0.000 0.654 87 E N -0.285 119.744 120.200 -0.284 0.000 2.352 87 E HA 0.669 5.019 4.350 -0.000 0.000 0.280 87 E C 0.474 177.150 176.600 0.128 0.000 0.930 87 E CA -0.204 56.196 56.400 -0.001 0.000 0.765 87 E CB 1.722 31.446 29.700 0.040 0.000 1.219 87 E HN 1.159 nan 8.360 nan 0.000 0.434 88 S N 2.798 118.582 115.700 0.140 0.000 2.681 88 S HA 0.268 4.738 4.470 -0.000 0.000 0.270 88 S C 1.567 176.090 174.600 -0.128 0.000 1.209 88 S CA -0.460 57.767 58.200 0.046 0.000 0.988 88 S CB 0.482 63.778 63.200 0.161 0.000 1.006 88 S HN 0.648 nan 8.310 nan 0.000 0.558 89 I N -2.369 117.942 120.570 -0.432 0.000 2.830 89 I HA 0.018 4.188 4.170 -0.000 0.000 0.263 89 I C 0.816 176.696 176.117 -0.395 0.000 1.230 89 I CA 0.860 61.887 61.300 -0.456 0.000 1.480 89 I CB -0.606 37.032 38.000 -0.603 0.000 1.095 89 I HN 0.553 nan 8.210 nan 0.000 0.455 90 Y N 2.857 123.090 120.300 -0.112 0.000 2.490 90 Y HA 0.479 5.029 4.550 -0.000 0.000 0.281 90 Y C 1.417 177.310 175.900 -0.011 0.000 1.174 90 Y CA -0.437 57.616 58.100 -0.077 0.000 1.295 90 Y CB -0.812 37.584 38.460 -0.107 0.000 1.062 90 Y HN 0.336 nan 8.280 nan 0.000 0.522 91 G N 0.001 108.855 108.800 0.090 0.000 3.399 91 G HA2 0.293 4.253 3.960 -0.000 0.000 0.685 91 G HA3 0.293 4.253 3.960 -0.000 0.000 0.685 91 G C 0.496 175.467 174.900 0.120 0.000 0.952 91 G CA -0.317 44.834 45.100 0.086 0.000 0.793 91 G HN 1.053 nan 8.290 nan 0.000 0.492 92 G N 2.180 111.040 108.800 0.101 0.000 2.547 92 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.271 92 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.271 92 G C 0.572 175.574 174.900 0.169 0.000 1.209 92 G CA 1.023 46.186 45.100 0.105 0.000 0.959 92 G HN 1.641 nan 8.290 nan 0.000 0.563 93 M N 0.338 120.040 119.600 0.171 0.000 2.613 93 M HA 0.741 5.221 4.480 -0.000 0.000 0.301 93 M C -0.037 176.464 176.300 0.335 0.000 1.205 93 M CA -0.518 54.917 55.300 0.225 0.000 0.950 93 M CB 1.735 34.387 32.600 0.088 0.000 1.585 93 M HN 0.725 nan 8.290 nan 0.000 0.490 94 F N -2.069 117.947 119.950 0.110 0.000 2.620 94 F HA 0.656 5.183 4.527 -0.000 0.000 0.320 94 F C -0.819 175.002 175.800 0.036 0.000 1.069 94 F CA -1.490 56.557 58.000 0.078 0.000 0.953 94 F CB 0.439 39.528 39.000 0.147 0.000 1.322 94 F HN 0.371 nan 8.300 nan 0.000 0.479 95 D N 0.581 121.010 120.400 0.048 0.000 2.360 95 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 95 D C -0.768 175.443 176.300 -0.149 0.000 1.184 95 D CA 0.168 54.129 54.000 -0.065 0.000 0.930 95 D CB 0.538 41.331 40.800 -0.012 0.000 1.161 95 D HN 0.461 nan 8.370 nan 0.000 0.447 96 D N 1.218 121.529 120.400 -0.148 0.000 2.339 96 D HA 0.083 4.723 4.640 -0.000 0.000 0.256 96 D C 0.477 176.611 176.300 -0.277 0.000 1.214 96 D CA 0.109 53.964 54.000 -0.241 0.000 0.877 96 D CB 0.635 41.320 40.800 -0.192 0.000 1.111 96 D HN 0.197 nan 8.370 nan 0.000 0.478 97 E N 0.823 120.865 120.200 -0.263 0.000 2.391 97 E HA 0.025 4.375 4.350 -0.000 0.000 0.255 97 E C 0.366 176.744 176.600 -0.370 0.000 1.187 97 E CA -0.426 55.854 56.400 -0.200 0.000 0.941 97 E CB 0.911 30.560 29.700 -0.085 0.000 1.010 97 E HN 0.367 nan 8.360 nan 0.000 0.458 98 E N 1.065 121.141 120.200 -0.207 0.000 2.558 98 E HA -0.104 4.246 4.350 -0.000 0.000 0.255 98 E C -0.777 175.704 176.600 -0.198 0.000 0.968 98 E CA -0.134 56.167 56.400 -0.165 0.000 0.939 98 E CB 0.259 29.941 29.700 -0.030 0.000 0.921 98 E HN 0.264 nan 8.360 nan 0.000 0.477 99 F N 5.165 125.144 119.950 0.049 0.000 2.626 99 F HA -0.021 4.506 4.527 -0.000 0.000 0.368 99 F C 1.149 176.976 175.800 0.045 0.000 1.227 99 F CA -0.277 57.757 58.000 0.057 0.000 1.302 99 F CB -0.310 38.728 39.000 0.064 0.000 1.733 99 F HN 0.327 nan 8.300 nan 0.000 0.672 100 V N 0.094 120.079 119.914 0.119 0.000 2.249 100 V HA -0.183 3.937 4.120 -0.000 0.000 0.239 100 V C 1.594 177.727 176.094 0.066 0.000 1.038 100 V CA 0.923 63.276 62.300 0.088 0.000 1.005 100 V CB -0.279 31.579 31.823 0.058 0.000 0.646 100 V HN 0.389 nan 8.190 nan 0.000 0.455 101 M N 0.783 120.393 119.600 0.017 0.000 2.250 101 M HA 0.161 4.641 4.480 -0.000 0.000 0.325 101 M C 0.050 176.323 176.300 -0.046 0.000 1.084 101 M CA 0.742 56.002 55.300 -0.067 0.000 1.161 101 M CB 0.317 32.804 32.600 -0.189 0.000 1.481 101 M HN 0.181 nan 8.290 nan 0.000 0.449 102 K N 0.852 121.201 120.400 -0.085 0.000 2.279 102 K HA 0.387 4.707 4.320 -0.000 0.000 0.238 102 K C -0.561 175.940 176.600 -0.164 0.000 1.084 102 K CA -0.689 55.579 56.287 -0.031 0.000 0.885 102 K CB 0.764 33.297 32.500 0.054 0.000 1.319 102 K HN 0.579 nan 8.250 nan 0.000 0.494 103 H N 0.166 119.241 119.070 0.008 0.000 2.524 103 H HA 0.192 4.748 4.556 -0.000 0.000 0.297 103 H C -0.265 175.070 175.328 0.011 0.000 1.115 103 H CA -0.054 55.992 56.048 -0.003 0.000 1.027 103 H CB 0.131 29.910 29.762 0.028 0.000 1.591 103 H HN 0.436 nan 8.280 nan 0.000 0.543 104 D N 0.412 120.864 120.400 0.087 0.000 2.194 104 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 104 D C 1.037 177.369 176.300 0.052 0.000 0.964 104 D CA 0.825 54.867 54.000 0.069 0.000 0.846 104 D CB 0.338 41.166 40.800 0.048 0.000 0.962 104 D HN 0.724 nan 8.370 nan 0.000 0.490 105 E N 0.968 121.185 120.200 0.028 0.000 2.232 105 E HA 0.436 4.786 4.350 -0.000 0.000 0.265 105 E C -2.613 174.002 176.600 0.024 0.000 1.001 105 E CA -1.992 54.426 56.400 0.031 0.000 0.870 105 E CB 1.916 31.631 29.700 0.024 0.000 1.175 105 E HN -0.131 nan 8.360 nan 0.000 0.407 106 P HA 0.115 nan 4.420 nan 0.000 0.278 106 P C -0.434 176.889 177.300 0.039 0.000 1.266 106 P CA -0.402 62.674 63.100 -0.040 0.000 0.807 106 P CB 0.152 31.821 31.700 -0.052 0.000 1.094 107 F N -3.476 116.453 119.950 -0.035 0.000 3.080 107 F HA -0.203 4.324 4.527 -0.000 0.000 0.292 107 F C 0.809 176.528 175.800 -0.136 0.000 0.891 107 F CA 0.602 58.559 58.000 -0.070 0.000 1.086 107 F CB -2.451 36.523 39.000 -0.043 0.000 1.095 107 F HN 0.109 nan 8.300 nan 0.000 0.633 108 V N -2.331 117.513 119.914 -0.117 0.000 2.837 108 V HA 0.846 4.966 4.120 -0.000 0.000 0.310 108 V C 0.279 176.139 176.094 -0.390 0.000 1.059 108 V CA -1.057 61.087 62.300 -0.261 0.000 1.004 108 V CB 2.035 33.653 31.823 -0.340 0.000 1.045 108 V HN -0.023 nan 8.190 nan 0.000 0.465 109 V N 2.757 122.327 119.914 -0.573 0.000 2.398 109 V HA 0.682 4.802 4.120 -0.000 0.000 0.286 109 V C 0.200 175.695 176.094 -0.997 0.000 1.026 109 V CA 0.146 61.993 62.300 -0.755 0.000 0.868 109 V CB 1.021 32.265 31.823 -0.965 0.000 0.982 109 V HN 1.146 nan 8.190 nan 0.000 0.443 110 S N 4.808 120.037 115.700 -0.786 0.000 2.569 110 S HA 0.705 5.175 4.470 -0.000 0.000 0.280 110 S C -0.704 174.055 174.600 0.265 0.000 1.111 110 S CA -0.794 57.180 58.200 -0.377 0.000 0.887 110 S CB 1.552 64.364 63.200 -0.647 0.000 1.095 110 S HN 0.545 nan 8.310 nan 0.000 0.476 111 M N 3.180 123.178 119.600 0.664 0.000 2.185 111 M HA 0.410 4.890 4.480 -0.000 0.000 0.357 111 M C 0.437 177.171 176.300 0.723 0.000 1.260 111 M CA -0.326 55.364 55.300 0.650 0.000 1.124 111 M CB 0.431 33.260 32.600 0.382 0.000 1.600 111 M HN 0.777 nan 8.290 nan 0.000 0.467 112 A N 4.472 127.646 122.820 0.590 0.000 2.302 112 A HA 0.678 4.998 4.320 -0.000 0.000 0.285 112 A C 0.094 177.871 177.584 0.321 0.000 1.105 112 A CA -0.411 51.858 52.037 0.386 0.000 0.816 112 A CB 0.384 19.522 19.000 0.230 0.000 1.067 112 A HN 0.965 nan 8.150 nan 0.000 0.489 113 N N -0.863 118.004 118.700 0.279 0.000 3.344 113 N HA 0.460 5.200 4.740 -0.000 0.000 0.296 113 N C -1.059 174.514 175.510 0.105 0.000 1.571 113 N CA -0.556 52.587 53.050 0.154 0.000 0.844 113 N CB 0.810 39.357 38.487 0.099 0.000 1.718 113 N HN 0.468 nan 8.380 nan 0.000 0.589 114 K N -1.332 119.097 120.400 0.049 0.000 3.165 114 K HA 0.601 4.921 4.320 -0.000 0.000 0.206 114 K C -0.032 176.573 176.600 0.007 0.000 1.123 114 K CA -0.386 55.919 56.287 0.031 0.000 0.978 114 K CB 0.096 32.610 32.500 0.024 0.000 0.749 114 K HN 0.965 nan 8.250 nan 0.000 0.454 115 G N 1.380 110.174 108.800 -0.011 0.000 2.353 115 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.615 115 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.615 115 G C -3.173 171.711 174.900 -0.028 0.000 1.280 115 G CA -1.201 43.883 45.100 -0.025 0.000 1.000 115 G HN 0.048 nan 8.290 nan 0.000 0.516 116 P HA 0.232 nan 4.420 nan 0.000 0.269 116 P C 0.146 177.445 177.300 -0.001 0.000 1.215 116 P CA 0.179 63.285 63.100 0.011 0.000 0.780 116 P CB 0.219 31.932 31.700 0.022 0.000 0.898 117 N N -0.478 118.217 118.700 -0.008 0.000 2.708 117 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 117 N C -0.233 175.237 175.510 -0.067 0.000 1.017 117 N CA 1.520 54.538 53.050 -0.052 0.000 0.742 117 N CB -1.912 36.561 38.487 -0.022 0.000 0.943 117 N HN 0.570 nan 8.380 nan 0.000 0.539 118 T N -3.597 110.911 114.554 -0.077 0.000 3.374 118 T HA 0.175 4.525 4.350 -0.000 0.000 0.267 118 T C 0.051 174.697 174.700 -0.090 0.000 0.996 118 T CA -0.704 61.363 62.100 -0.056 0.000 0.977 118 T CB 0.264 69.124 68.868 -0.013 0.000 1.149 118 T HN 0.023 nan 8.240 nan 0.000 0.517 119 N N 1.289 119.825 118.700 -0.272 0.000 2.470 119 N HA 0.411 5.151 4.740 -0.000 0.000 0.268 119 N C 0.742 176.158 175.510 -0.156 0.000 1.136 119 N CA 0.150 52.962 53.050 -0.397 0.000 0.961 119 N CB 1.857 39.673 38.487 -1.118 0.000 1.067 119 N HN 0.596 nan 8.380 nan 0.000 0.468 120 G N 0.688 109.554 108.800 0.109 0.000 2.667 120 G HA2 0.031 3.991 3.960 -0.000 0.000 0.209 120 G HA3 0.031 3.991 3.960 -0.000 0.000 0.209 120 G C 0.728 175.826 174.900 0.330 0.000 1.963 120 G CA 0.132 45.373 45.100 0.236 0.000 0.728 120 G HN 0.535 nan 8.290 nan 0.000 0.807 121 S N -1.078 114.776 115.700 0.257 0.000 2.628 121 S HA 0.271 4.741 4.470 -0.000 0.000 0.246 121 S C 0.603 175.563 174.600 0.599 0.000 1.062 121 S CA -0.123 58.315 58.200 0.396 0.000 1.028 121 S CB 0.169 63.544 63.200 0.292 0.000 0.985 121 S HN 0.367 nan 8.310 nan 0.000 0.551 122 Q N 1.353 121.398 119.800 0.409 0.000 2.352 122 Q HA 0.511 4.851 4.340 -0.000 0.000 0.260 122 Q C -0.705 175.642 176.000 0.578 0.000 0.976 122 Q CA -0.049 56.004 55.803 0.417 0.000 0.881 122 Q CB 0.532 29.410 28.738 0.233 0.000 1.235 122 Q HN 0.647 nan 8.270 nan 0.000 0.419 123 F N 0.112 120.296 119.950 0.389 0.000 2.726 123 F HA 0.804 5.331 4.527 -0.000 0.000 0.324 123 F C -1.312 174.772 175.800 0.474 0.000 1.140 123 F CA -1.827 56.460 58.000 0.478 0.000 0.964 123 F CB 1.010 40.340 39.000 0.551 0.000 1.399 123 F HN 0.416 nan 8.300 nan 0.000 0.491 124 F N -0.580 119.439 119.950 0.114 0.000 2.645 124 F HA 0.845 5.372 4.527 -0.000 0.000 0.310 124 F C -2.001 173.817 175.800 0.031 0.000 1.102 124 F CA -2.213 55.728 58.000 -0.098 0.000 0.952 124 F CB 1.453 40.327 39.000 -0.209 0.000 1.326 124 F HN 0.498 nan 8.300 nan 0.000 0.456 125 I N 2.257 122.819 120.570 -0.013 0.000 2.439 125 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 125 I C -0.277 175.745 176.117 -0.158 0.000 1.021 125 I CA -0.720 60.514 61.300 -0.110 0.000 1.091 125 I CB 2.368 40.385 38.000 0.029 0.000 1.242 125 I HN 0.886 nan 8.210 nan 0.000 0.439 126 T N 0.436 114.859 114.554 -0.218 0.000 2.899 126 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 126 T C 0.757 175.146 174.700 -0.519 0.000 1.004 126 T CA -0.326 61.628 62.100 -0.243 0.000 1.043 126 T CB 1.501 70.309 68.868 -0.100 0.000 1.013 126 T HN 0.710 nan 8.240 nan 0.000 0.518 127 T N -2.145 112.095 114.554 -0.523 0.000 3.132 127 T HA 0.415 4.765 4.350 -0.000 0.000 0.274 127 T C 0.369 174.784 174.700 -0.475 0.000 1.011 127 T CA -0.203 61.365 62.100 -0.887 0.000 0.899 127 T CB -0.042 68.581 68.868 -0.410 0.000 1.089 127 T HN 0.890 nan 8.240 nan 0.000 0.543 128 T N 1.345 115.748 114.554 -0.250 0.000 2.775 128 T HA 0.485 4.835 4.350 -0.000 0.000 0.320 128 T C -3.232 171.482 174.700 0.023 0.000 1.597 128 T CA -1.108 60.956 62.100 -0.061 0.000 1.022 128 T CB 1.415 70.299 68.868 0.027 0.000 1.485 128 T HN -0.193 nan 8.240 nan 0.000 0.494 129 P HA 0.441 nan 4.420 nan 0.000 0.268 129 P C -1.303 176.095 177.300 0.164 0.000 1.205 129 P CA -0.039 63.119 63.100 0.097 0.000 0.771 129 P CB 0.573 32.320 31.700 0.078 0.000 0.858 130 A N 4.999 127.935 122.820 0.193 0.000 3.365 130 A HA 0.312 4.632 4.320 -0.000 0.000 0.258 130 A C -1.558 176.052 177.584 0.044 0.000 0.964 130 A CA -0.767 51.391 52.037 0.203 0.000 0.988 130 A CB 0.194 19.338 19.000 0.240 0.000 1.193 130 A HN 0.338 nan 8.150 nan 0.000 0.508 131 P HA -0.244 nan 4.420 nan 0.000 0.220 131 P C 1.004 178.327 177.300 0.038 0.000 1.144 131 P CA 1.503 64.661 63.100 0.097 0.000 0.800 131 P CB -0.365 31.396 31.700 0.103 0.000 0.772 132 H N -0.792 118.260 119.070 -0.029 0.000 2.567 132 H HA 0.088 4.644 4.556 -0.000 0.000 0.276 132 H C 1.478 176.770 175.328 -0.059 0.000 1.016 132 H CA 0.372 56.389 56.048 -0.051 0.000 1.186 132 H CB -0.997 28.718 29.762 -0.078 0.000 1.351 132 H HN 0.223 nan 8.280 nan 0.000 0.605 133 L N 0.302 121.216 121.223 -0.516 0.000 2.616 133 L HA 0.115 4.455 4.340 -0.000 0.000 0.229 133 L C 0.122 176.887 176.870 -0.174 0.000 1.110 133 L CA -0.339 54.251 54.840 -0.416 0.000 0.884 133 L CB -0.095 41.470 42.059 -0.823 0.000 1.115 133 L HN 0.001 nan 8.230 nan 0.000 0.481 134 N N 1.531 120.196 118.700 -0.058 0.000 2.395 134 N HA -0.038 4.702 4.740 -0.000 0.000 0.246 134 N C 0.682 176.114 175.510 -0.129 0.000 1.246 134 N CA 0.401 53.504 53.050 0.089 0.000 0.879 134 N CB 0.113 38.654 38.487 0.090 0.000 1.098 134 N HN 0.116 nan 8.380 nan 0.000 0.444 135 N N -0.502 118.016 118.700 -0.304 0.000 2.929 135 N HA -0.220 4.520 4.740 -0.000 0.000 0.234 135 N C 0.653 175.213 175.510 -1.582 0.000 0.908 135 N CA 1.606 54.085 53.050 -0.951 0.000 0.993 135 N CB -1.054 37.180 38.487 -0.421 0.000 1.075 135 N HN 0.764 nan 8.380 nan 0.000 0.603 136 I N -4.724 115.329 120.570 -0.861 0.000 4.403 136 I HA 0.222 4.392 4.170 -0.000 0.000 0.331 136 I C -0.199 175.692 176.117 -0.377 0.000 1.327 136 I CA 0.119 61.049 61.300 -0.618 0.000 1.175 136 I CB 0.457 38.224 38.000 -0.388 0.000 1.165 136 I HN -0.061 nan 8.210 nan 0.000 0.413 137 H N 2.315 121.537 119.070 0.253 0.000 2.924 137 H HA 0.388 4.944 4.556 -0.000 0.000 0.333 137 H C -0.819 174.942 175.328 0.722 0.000 0.979 137 H CA -0.622 55.750 56.048 0.539 0.000 1.326 137 H CB 2.828 32.878 29.762 0.480 0.000 1.600 137 H HN -0.129 nan 8.280 nan 0.000 0.520 138 V N 4.562 124.871 119.914 0.658 0.000 2.425 138 V HA -0.037 4.083 4.120 -0.000 0.000 0.276 138 V C 0.770 177.069 176.094 0.342 0.000 1.017 138 V CA -0.117 62.391 62.300 0.347 0.000 1.062 138 V CB 0.163 32.035 31.823 0.081 0.000 0.997 138 V HN 0.391 nan 8.190 nan 0.000 0.476 139 V N 7.346 127.354 119.914 0.157 0.000 2.498 139 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 139 V C 0.536 176.643 176.094 0.022 0.000 1.048 139 V CA 0.084 62.326 62.300 -0.095 0.000 0.967 139 V CB 0.801 32.400 31.823 -0.374 0.000 0.988 139 V HN 0.923 nan 8.190 nan 0.000 0.473 140 F N 1.676 121.515 119.950 -0.186 0.000 2.856 140 F HA 0.799 5.326 4.527 -0.000 0.000 0.338 140 F C 0.509 176.227 175.800 -0.138 0.000 1.100 140 F CA -0.202 57.724 58.000 -0.123 0.000 1.150 140 F CB 0.088 39.059 39.000 -0.050 0.000 1.101 140 F HN 0.533 nan 8.300 nan 0.000 0.548 141 G N 0.517 108.880 108.800 -0.728 0.000 2.649 141 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 141 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 141 G C -2.310 172.320 174.900 -0.451 0.000 1.426 141 G CA -1.071 43.733 45.100 -0.493 0.000 0.794 141 G HN 0.188 nan 8.290 nan 0.000 0.483 142 K N -0.482 119.803 120.400 -0.191 0.000 2.469 142 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 142 K C -0.959 175.622 176.600 -0.032 0.000 0.939 142 K CA -0.575 55.644 56.287 -0.113 0.000 0.812 142 K CB 2.358 34.849 32.500 -0.015 0.000 1.301 142 K HN 0.397 nan 8.250 nan 0.000 0.433 143 V N 4.973 124.888 119.914 0.002 0.000 2.432 143 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 143 V C 0.975 177.065 176.094 -0.006 0.000 1.046 143 V CA -0.141 62.170 62.300 0.018 0.000 0.945 143 V CB 0.982 32.839 31.823 0.057 0.000 0.992 143 V HN 0.730 nan 8.190 nan 0.000 0.471 144 V N 1.710 121.626 119.914 0.004 0.000 3.431 144 V HA 0.369 4.489 4.120 -0.000 0.000 0.253 144 V C 0.678 176.753 176.094 -0.032 0.000 1.184 144 V CA 0.684 62.981 62.300 -0.006 0.000 1.104 144 V CB 0.573 32.408 31.823 0.019 0.000 0.799 144 V HN 0.713 nan 8.190 nan 0.000 0.462 145 S N -0.654 115.029 115.700 -0.028 0.000 2.537 145 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 145 S C 0.332 174.911 174.600 -0.034 0.000 1.142 145 S CA 0.646 58.824 58.200 -0.038 0.000 0.870 145 S CB 1.252 64.448 63.200 -0.007 0.000 1.112 145 S HN 2.040 nan 8.310 nan 0.000 0.466 146 G N 3.014 111.779 108.800 -0.058 0.000 2.132 146 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.228 146 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.228 146 G C 0.473 175.325 174.900 -0.079 0.000 1.000 146 G CA 0.724 45.801 45.100 -0.037 0.000 0.693 146 G HN 0.727 nan 8.290 nan 0.000 0.515 147 Q N 0.344 120.012 119.800 -0.221 0.000 2.197 147 Q HA -0.088 4.252 4.340 -0.000 0.000 0.207 147 Q C 2.446 178.349 176.000 -0.161 0.000 0.984 147 Q CA 1.914 57.447 55.803 -0.450 0.000 0.869 147 Q CB -0.097 28.028 28.738 -1.022 0.000 0.906 147 Q HN 0.825 nan 8.270 nan 0.000 0.426 148 E N -0.148 119.996 120.200 -0.094 0.000 2.418 148 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 148 E C 1.494 178.114 176.600 0.032 0.000 1.026 148 E CA 0.835 57.231 56.400 -0.007 0.000 0.862 148 E CB -0.096 29.592 29.700 -0.021 0.000 0.799 148 E HN 0.281 nan 8.360 nan 0.000 0.518 149 V N 1.024 120.956 119.914 0.029 0.000 2.535 149 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 149 V C 2.637 178.750 176.094 0.032 0.000 1.045 149 V CA 1.049 63.370 62.300 0.036 0.000 1.058 149 V CB -0.232 31.617 31.823 0.045 0.000 0.689 149 V HN 0.084 nan 8.190 nan 0.000 0.461 150 V N 0.404 120.356 119.914 0.064 0.000 2.287 150 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 150 V C 2.627 178.771 176.094 0.083 0.000 1.053 150 V CA 2.759 65.091 62.300 0.053 0.000 1.027 150 V CB -1.136 30.824 31.823 0.229 0.000 0.646 150 V HN 0.595 nan 8.190 nan 0.000 0.447 151 T N -0.565 114.108 114.554 0.199 0.000 2.746 151 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 151 T C 1.951 176.784 174.700 0.222 0.000 1.039 151 T CA 1.832 64.081 62.100 0.249 0.000 1.142 151 T CB -0.217 68.794 68.868 0.238 0.000 0.866 151 T HN 0.448 nan 8.240 nan 0.000 0.444 152 K N 0.689 121.160 120.400 0.118 0.000 2.009 152 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 152 K C 2.220 178.869 176.600 0.081 0.000 1.049 152 K CA 1.440 57.781 56.287 0.090 0.000 0.929 152 K CB -0.339 32.190 32.500 0.049 0.000 0.714 152 K HN 0.317 nan 8.250 nan 0.000 0.440 153 I N 0.839 121.417 120.570 0.014 0.000 2.142 153 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 153 I C 2.600 178.673 176.117 -0.073 0.000 1.078 153 I CA 1.526 62.791 61.300 -0.057 0.000 1.343 153 I CB -0.445 37.435 38.000 -0.200 0.000 1.046 153 I HN 0.383 nan 8.210 nan 0.000 0.405 154 E N 0.801 120.943 120.200 -0.096 0.000 2.130 154 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 154 E C 1.486 177.917 176.600 -0.282 0.000 0.998 154 E CA 1.661 57.936 56.400 -0.209 0.000 0.806 154 E CB -0.084 29.464 29.700 -0.254 0.000 0.738 154 E HN 0.565 nan 8.360 nan 0.000 0.459 155 Y N 0.289 120.571 120.300 -0.031 0.000 2.470 155 Y HA 0.231 4.781 4.550 -0.000 0.000 0.284 155 Y C 0.301 176.195 175.900 -0.010 0.000 1.188 155 Y CA -0.298 57.794 58.100 -0.014 0.000 1.269 155 Y CB 0.179 38.637 38.460 -0.004 0.000 1.094 155 Y HN -0.028 nan 8.280 nan 0.000 0.518 156 L N 1.047 122.309 121.223 0.064 0.000 2.439 156 L HA 0.061 4.401 4.340 -0.000 0.000 0.269 156 L C 0.697 177.585 176.870 0.029 0.000 1.179 156 L CA -0.248 54.620 54.840 0.047 0.000 0.828 156 L CB 0.581 42.656 42.059 0.026 0.000 1.106 156 L HN 0.080 nan 8.230 nan 0.000 0.467 157 K N 1.741 122.162 120.400 0.035 0.000 2.447 157 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 157 K C -0.048 176.561 176.600 0.016 0.000 1.031 157 K CA -0.128 56.174 56.287 0.026 0.000 1.019 157 K CB 0.538 33.055 32.500 0.028 0.000 0.918 157 K HN 0.738 nan 8.250 nan 0.000 0.476 158 T N 0.626 115.184 114.554 0.008 0.000 2.870 158 T HA 0.380 4.730 4.350 -0.000 0.000 0.277 158 T C -0.030 174.676 174.700 0.009 0.000 1.000 158 T CA -0.995 61.108 62.100 0.006 0.000 0.982 158 T CB 0.992 69.856 68.868 -0.007 0.000 1.249 158 T HN 0.722 nan 8.240 nan 0.000 0.589 159 N N -0.685 118.022 118.700 0.011 0.000 2.643 159 N HA 0.284 5.024 4.740 -0.000 0.000 0.305 159 N C 1.424 176.939 175.510 0.009 0.000 1.283 159 N CA -0.233 52.824 53.050 0.012 0.000 0.946 159 N CB -0.106 38.391 38.487 0.016 0.000 1.149 159 N HN 0.659 nan 8.380 nan 0.000 0.600 160 S N -1.014 114.691 115.700 0.008 0.000 2.420 160 S HA -0.166 4.304 4.470 -0.000 0.000 0.237 160 S C 0.909 175.513 174.600 0.007 0.000 1.023 160 S CA 0.983 59.186 58.200 0.006 0.000 0.991 160 S CB -0.540 62.663 63.200 0.005 0.000 0.792 160 S HN 0.630 nan 8.310 nan 0.000 0.488 161 K N 1.109 121.517 120.400 0.013 0.000 2.410 161 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 161 K C -0.336 176.276 176.600 0.019 0.000 1.023 161 K CA -0.099 56.199 56.287 0.018 0.000 1.149 161 K CB -0.023 32.493 32.500 0.027 0.000 0.859 161 K HN 0.232 nan 8.250 nan 0.000 0.514 162 N N 1.785 120.490 118.700 0.008 0.000 2.780 162 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 162 N C -0.538 174.970 175.510 -0.003 0.000 1.102 162 N CA 0.770 53.817 53.050 -0.005 0.000 0.697 162 N CB -0.989 37.489 38.487 -0.015 0.000 1.028 162 N HN 0.423 nan 8.380 nan 0.000 0.554 163 R N 0.702 121.213 120.500 0.018 0.000 2.393 163 R HA 0.449 4.789 4.340 -0.000 0.000 0.310 163 R C -2.736 173.580 176.300 0.027 0.000 0.968 163 R CA -1.385 54.735 56.100 0.034 0.000 0.867 163 R CB 1.292 31.629 30.300 0.061 0.000 1.124 163 R HN -0.232 nan 8.270 nan 0.000 0.450 164 P HA -0.064 nan 4.420 nan 0.000 0.264 164 P C 0.323 177.644 177.300 0.036 0.000 1.183 164 P CA 0.188 63.304 63.100 0.028 0.000 0.763 164 P CB 0.579 32.302 31.700 0.039 0.000 0.807 165 L N 1.742 122.983 121.223 0.030 0.000 2.141 165 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 165 L C 1.246 178.137 176.870 0.035 0.000 1.094 165 L CA 0.916 55.773 54.840 0.030 0.000 0.763 165 L CB -0.591 41.483 42.059 0.025 0.000 0.908 165 L HN 0.381 nan 8.230 nan 0.000 0.437 166 A N -0.058 122.784 122.820 0.038 0.000 2.331 166 A HA 0.171 4.491 4.320 -0.000 0.000 0.283 166 A C -0.375 177.241 177.584 0.054 0.000 1.142 166 A CA -0.549 51.513 52.037 0.042 0.000 0.812 166 A CB 0.190 19.214 19.000 0.041 0.000 1.074 166 A HN 0.074 nan 8.150 nan 0.000 0.497 167 D N 1.929 122.362 120.400 0.055 0.000 2.382 167 D HA 0.217 4.857 4.640 -0.000 0.000 0.259 167 D C -0.415 175.935 176.300 0.084 0.000 1.224 167 D CA 0.559 54.599 54.000 0.067 0.000 0.894 167 D CB 0.968 41.802 40.800 0.057 0.000 1.127 167 D HN 0.159 nan 8.370 nan 0.000 0.487 168 V N 4.407 124.389 119.914 0.114 0.000 2.288 168 V HA 0.145 4.265 4.120 -0.000 0.000 0.266 168 V C 0.562 176.763 176.094 0.178 0.000 1.048 168 V CA -0.629 61.768 62.300 0.162 0.000 0.842 168 V CB 1.142 33.093 31.823 0.213 0.000 1.064 168 V HN 0.180 nan 8.190 nan 0.000 0.472 169 V N 5.638 125.633 119.914 0.135 0.000 2.612 169 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 169 V C 0.331 176.489 176.094 0.106 0.000 1.046 169 V CA -0.645 61.713 62.300 0.097 0.000 0.946 169 V CB 2.438 34.301 31.823 0.066 0.000 1.003 169 V HN 0.641 nan 8.190 nan 0.000 0.459 170 I N 4.250 124.852 120.570 0.054 0.000 2.224 170 I HA 0.046 4.216 4.170 -0.000 0.000 0.293 170 I C 1.287 177.425 176.117 0.036 0.000 1.155 170 I CA -0.136 61.196 61.300 0.053 0.000 1.297 170 I CB 0.675 38.664 38.000 -0.018 0.000 1.487 170 I HN 0.631 nan 8.210 nan 0.000 0.564 171 L N 4.945 126.209 121.223 0.067 0.000 2.021 171 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 171 L C 0.547 177.448 176.870 0.051 0.000 1.074 171 L CA 2.063 56.938 54.840 0.057 0.000 0.760 171 L CB -0.359 41.745 42.059 0.075 0.000 0.889 171 L HN 0.642 nan 8.230 nan 0.000 0.433 172 N N -2.457 116.296 118.700 0.088 0.000 2.598 172 N HA 0.483 5.223 4.740 -0.000 0.000 0.263 172 N C -1.549 174.035 175.510 0.124 0.000 1.254 172 N CA -0.078 53.038 53.050 0.110 0.000 0.863 172 N CB 1.544 40.143 38.487 0.187 0.000 1.586 172 N HN 0.334 nan 8.380 nan 0.000 0.491 173 C N -0.146 119.146 119.300 -0.015 0.000 3.318 173 C HA 1.091 5.551 4.460 -0.000 0.000 0.322 173 C C 0.331 174.951 174.990 -0.618 0.000 1.398 173 C CA -0.155 58.624 59.018 -0.399 0.000 1.339 173 C CB 1.124 28.710 27.740 -0.256 0.000 1.668 173 C HN 0.963 nan 8.230 nan 0.000 0.462 174 G N 0.102 108.194 108.800 -1.180 0.000 2.333 174 G HA2 0.464 4.424 3.960 -0.000 0.000 0.288 174 G HA3 0.464 4.424 3.960 -0.000 0.000 0.288 174 G C -2.135 172.462 174.900 -0.506 0.000 1.286 174 G CA -0.100 44.626 45.100 -0.624 0.000 0.865 174 G HN 1.191 nan 8.290 nan 0.000 0.506 175 E N -0.496 119.692 120.200 -0.021 0.000 2.191 175 E HA 0.594 4.944 4.350 -0.000 0.000 0.274 175 E C -0.626 176.146 176.600 0.287 0.000 0.948 175 E CA -0.798 55.672 56.400 0.118 0.000 0.802 175 E CB 1.467 31.204 29.700 0.063 0.000 1.137 175 E HN 0.360 nan 8.360 nan 0.000 0.397 176 L N 5.513 126.898 121.223 0.270 0.000 2.358 176 L HA 0.228 4.568 4.340 -0.000 0.000 0.274 176 L C 0.488 177.425 176.870 0.112 0.000 1.136 176 L CA -0.531 54.430 54.840 0.201 0.000 0.970 176 L CB 0.820 42.984 42.059 0.176 0.000 1.314 176 L HN 0.473 nan 8.230 nan 0.000 0.427 177 V N 0.000 119.969 119.914 0.091 0.000 2.409 177 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 177 V CA 0.000 62.333 62.300 0.055 0.000 1.235 177 V CB 0.000 31.850 31.823 0.045 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556