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 2j0v_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMSVSKFIK CVTVGDGAVG KTCMLICYTS NKFPTDYIPT VFDNFSANVA DATA SEQUENCE VDGQIVNLGL WDTAGQEDYX XXRPLSYRGA DIFVLAFSLI SKASYENVLK DATA SEQUENCE KWMPELRRFA PNVPIVLVGT KLDLRDDKGY LADHTNVITS TQGEELRKQI DATA SEQUENCE GAAAYIECSS KTQQNVKAVF DTAIKVVLQP P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.607 174.600 0.012 0.000 1.055 -1 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 -1 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 0 H N -0.012 119.061 119.070 0.005 0.000 2.990 0 H HA 0.649 5.205 4.556 -0.000 0.000 0.336 0 H C -1.562 173.768 175.328 0.003 0.000 1.306 0 H CA -1.106 54.945 56.048 0.004 0.000 1.118 0 H CB 1.489 31.254 29.762 0.006 0.000 1.856 0 H HN 0.805 nan 8.280 nan 0.000 0.538 1 M N 2.528 122.260 119.600 0.221 0.000 2.238 1 M HA 0.362 4.842 4.480 -0.000 0.000 0.350 1 M C -0.685 175.754 176.300 0.231 0.000 1.138 1 M CA -0.184 55.206 55.300 0.150 0.000 1.040 1 M CB 1.184 33.824 32.600 0.068 0.000 1.639 1 M HN 0.860 nan 8.290 nan 0.000 0.451 2 S N 2.991 118.794 115.700 0.171 0.000 2.903 2 S HA 0.758 5.228 4.470 -0.000 0.000 0.314 2 S C -1.159 173.466 174.600 0.041 0.000 1.177 2 S CA -0.929 57.344 58.200 0.123 0.000 0.859 2 S CB 1.499 64.812 63.200 0.189 0.000 1.265 2 S HN 0.469 nan 8.310 nan 0.000 0.584 3 V N 2.308 122.230 119.914 0.014 0.000 2.384 3 V HA 0.558 4.678 4.120 -0.000 0.000 0.287 3 V C 0.674 176.762 176.094 -0.009 0.000 1.020 3 V CA 0.003 62.239 62.300 -0.106 0.000 0.850 3 V CB 1.093 32.736 31.823 -0.301 0.000 0.987 3 V HN 1.089 nan 8.190 nan 0.000 0.436 4 S N 2.779 118.481 115.700 0.003 0.000 2.526 4 S HA 0.311 4.781 4.470 -0.000 0.000 0.220 4 S C 0.420 175.141 174.600 0.202 0.000 1.017 4 S CA -0.359 57.942 58.200 0.168 0.000 0.930 4 S CB 0.136 63.402 63.200 0.110 0.000 0.856 4 S HN 0.623 nan 8.310 nan 0.000 0.497 5 K N 1.181 121.551 120.400 -0.050 0.000 2.339 5 K HA 0.522 4.842 4.320 -0.000 0.000 0.264 5 K C -1.771 174.699 176.600 -0.218 0.000 0.986 5 K CA -0.345 55.941 56.287 -0.002 0.000 0.866 5 K CB 1.193 33.680 32.500 -0.021 0.000 1.103 5 K HN 0.187 nan 8.250 nan 0.000 0.441 6 F N 3.638 123.605 119.950 0.027 0.000 2.467 6 F HA 0.483 5.010 4.527 -0.000 0.000 0.336 6 F C 0.143 175.963 175.800 0.033 0.000 1.123 6 F CA -0.916 57.104 58.000 0.034 0.000 0.964 6 F CB 1.192 40.212 39.000 0.033 0.000 1.136 6 F HN 0.187 nan 8.300 nan 0.000 0.447 7 I N 3.499 124.162 120.570 0.156 0.000 2.418 7 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 7 I C -0.544 175.645 176.117 0.120 0.000 1.008 7 I CA -0.826 60.535 61.300 0.103 0.000 1.104 7 I CB 2.015 40.052 38.000 0.062 0.000 1.264 7 I HN 0.500 nan 8.210 nan 0.000 0.438 8 K N 6.263 126.704 120.400 0.068 0.000 2.253 8 K HA 0.400 4.720 4.320 -0.000 0.000 0.277 8 K C -1.184 175.384 176.600 -0.054 0.000 1.053 8 K CA -0.342 55.968 56.287 0.039 0.000 0.892 8 K CB 1.173 33.623 32.500 -0.082 0.000 1.102 8 K HN 0.683 nan 8.250 nan 0.000 0.469 9 C N 5.588 124.918 119.300 0.051 0.000 2.319 9 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 9 C C -0.707 174.307 174.990 0.039 0.000 1.277 9 C CA -0.514 58.506 59.018 0.004 0.000 1.517 9 C CB 0.138 27.950 27.740 0.119 0.000 2.206 9 C HN 0.603 nan 8.230 nan 0.000 0.486 10 V N 6.552 126.365 119.914 -0.169 0.000 2.398 10 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 10 V C 0.468 176.612 176.094 0.084 0.000 1.026 10 V CA -0.092 62.184 62.300 -0.040 0.000 0.868 10 V CB 1.895 33.567 31.823 -0.252 0.000 0.982 10 V HN 0.932 nan 8.190 nan 0.000 0.443 11 T N 5.277 119.934 114.554 0.172 0.000 2.744 11 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 11 T C -0.108 174.639 174.700 0.079 0.000 0.957 11 T CA -0.318 61.853 62.100 0.118 0.000 1.002 11 T CB 1.224 70.169 68.868 0.129 0.000 0.919 11 T HN 0.720 nan 8.240 nan 0.000 0.468 12 V N 0.249 120.131 119.914 -0.054 0.000 3.141 12 V HA 1.108 5.228 4.120 -0.000 0.000 0.312 12 V C 0.041 175.752 176.094 -0.639 0.000 1.157 12 V CA -0.602 61.520 62.300 -0.295 0.000 1.041 12 V CB 1.473 33.097 31.823 -0.331 0.000 1.071 12 V HN 1.266 nan 8.190 nan 0.000 0.441 13 G N 0.393 108.465 108.800 -1.214 0.000 2.326 13 G HA2 0.244 4.204 3.960 -0.000 0.000 0.413 13 G HA3 0.244 4.204 3.960 -0.000 0.000 0.413 13 G C -1.482 173.308 174.900 -0.182 0.000 1.444 13 G CA -0.527 43.974 45.100 -0.999 0.000 1.002 13 G HN 1.002 nan 8.290 nan 0.000 0.649 14 D N -0.097 120.429 120.400 0.210 0.000 2.406 14 D HA 0.426 5.066 4.640 -0.000 0.000 0.234 14 D C 1.415 177.829 176.300 0.190 0.000 1.196 14 D CA 1.306 55.523 54.000 0.360 0.000 0.881 14 D CB 0.436 41.425 40.800 0.315 0.000 1.205 14 D HN 0.873 nan 8.370 nan 0.000 0.453 15 G N -0.275 108.633 108.800 0.180 0.000 2.414 15 G HA2 0.331 4.291 3.960 -0.000 0.000 0.236 15 G HA3 0.331 4.291 3.960 -0.000 0.000 0.236 15 G C 0.712 175.661 174.900 0.083 0.000 1.293 15 G CA 0.200 45.367 45.100 0.113 0.000 0.869 15 G HN 0.941 nan 8.290 nan 0.000 0.556 16 A N 0.238 123.090 122.820 0.054 0.000 2.887 16 A HA -0.195 4.125 4.320 -0.000 0.000 0.257 16 A C 1.773 179.377 177.584 0.032 0.000 1.372 16 A CA 1.979 54.038 52.037 0.036 0.000 0.879 16 A CB -2.159 16.864 19.000 0.037 0.000 1.082 16 A HN 2.230 nan 8.150 nan 0.000 0.703 17 V N -4.015 115.918 119.914 0.031 0.000 3.235 17 V HA 0.541 4.661 4.120 -0.000 0.000 0.259 17 V C 1.766 177.849 176.094 -0.018 0.000 1.133 17 V CA 1.373 63.679 62.300 0.010 0.000 1.128 17 V CB -0.005 31.827 31.823 0.015 0.000 0.757 17 V HN 2.496 nan 8.190 nan 0.000 0.469 18 G N 0.242 109.038 108.800 -0.007 0.000 2.157 18 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.118 18 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.118 18 G C 0.485 175.379 174.900 -0.011 0.000 1.032 18 G CA 0.227 45.327 45.100 -0.000 0.000 0.697 18 G HN 0.447 nan 8.290 nan 0.000 0.495 19 K N -0.246 120.146 120.400 -0.015 0.000 2.002 19 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 19 K C 2.569 179.162 176.600 -0.013 0.000 1.048 19 K CA 1.904 58.186 56.287 -0.009 0.000 0.930 19 K CB -0.293 32.208 32.500 0.000 0.000 0.714 19 K HN 0.295 nan 8.250 nan 0.000 0.438 20 T N 1.105 115.649 114.554 -0.017 0.000 2.708 20 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 20 T C 2.193 176.824 174.700 -0.116 0.000 1.037 20 T CA 1.302 63.374 62.100 -0.046 0.000 1.146 20 T CB -0.471 68.386 68.868 -0.018 0.000 0.865 20 T HN 0.296 nan 8.240 nan 0.000 0.435 21 C N 1.185 120.445 119.300 -0.067 0.000 2.425 21 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 21 C C 2.820 177.801 174.990 -0.014 0.000 1.280 21 C CA 0.485 59.482 59.018 -0.036 0.000 1.744 21 C CB -1.164 26.640 27.740 0.107 0.000 1.989 21 C HN 0.546 nan 8.230 nan 0.000 0.491 22 M N 0.091 119.688 119.600 -0.005 0.000 2.080 22 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 22 M C 2.127 178.397 176.300 -0.050 0.000 1.068 22 M CA 1.865 57.191 55.300 0.043 0.000 1.109 22 M CB -0.434 32.222 32.600 0.095 0.000 1.342 22 M HN 0.412 nan 8.290 nan 0.000 0.405 23 L N -0.480 120.585 121.223 -0.263 0.000 2.072 23 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 23 L C 2.285 178.580 176.870 -0.958 0.000 1.079 23 L CA 0.969 55.394 54.840 -0.692 0.000 0.752 23 L CB -0.448 41.114 42.059 -0.828 0.000 0.906 23 L HN 0.275 nan 8.230 nan 0.000 0.436 24 I N -0.940 119.178 120.570 -0.753 0.000 2.226 24 I HA -0.363 3.806 4.170 -0.000 0.000 0.245 24 I C 2.826 178.784 176.117 -0.265 0.000 1.100 24 I CA 1.061 62.062 61.300 -0.498 0.000 1.374 24 I CB -0.303 37.560 38.000 -0.228 0.000 1.057 24 I HN 0.446 nan 8.210 nan 0.000 0.413 25 C N 0.219 119.432 119.300 -0.145 0.000 2.436 25 C HA -0.261 4.199 4.460 -0.000 0.000 0.277 25 C C 2.889 177.849 174.990 -0.051 0.000 1.241 25 C CA 0.940 59.940 59.018 -0.029 0.000 1.721 25 C CB -0.939 26.839 27.740 0.063 0.000 2.043 25 C HN 0.580 nan 8.230 nan 0.000 0.472 26 Y N 2.248 122.417 120.300 -0.217 0.000 2.081 26 Y HA -0.211 4.339 4.550 -0.000 0.000 0.280 26 Y C 2.811 178.539 175.900 -0.288 0.000 1.163 26 Y CA 2.961 60.910 58.100 -0.251 0.000 1.135 26 Y CB -0.832 37.329 38.460 -0.498 0.000 0.970 26 Y HN 0.548 nan 8.280 nan 0.000 0.498 27 T N -3.247 111.034 114.554 -0.456 0.000 2.985 27 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 27 T C 1.706 176.251 174.700 -0.258 0.000 1.076 27 T CA 1.200 62.995 62.100 -0.508 0.000 1.135 27 T CB -0.601 67.835 68.868 -0.721 0.000 0.890 27 T HN 0.414 nan 8.240 nan 0.000 0.480 28 S N 0.564 116.151 115.700 -0.188 0.000 2.604 28 S HA 0.180 4.650 4.470 -0.000 0.000 0.235 28 S C 0.696 175.257 174.600 -0.065 0.000 1.043 28 S CA -0.104 58.044 58.200 -0.087 0.000 0.997 28 S CB -0.340 62.837 63.200 -0.038 0.000 0.956 28 S HN 0.453 nan 8.310 nan 0.000 0.535 29 N N 1.019 119.672 118.700 -0.077 0.000 2.714 29 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 29 N C -0.101 175.407 175.510 -0.002 0.000 1.117 29 N CA 1.571 54.598 53.050 -0.039 0.000 0.719 29 N CB -1.873 36.588 38.487 -0.044 0.000 1.081 29 N HN 0.935 nan 8.380 nan 0.000 0.557 30 K N 0.202 120.608 120.400 0.009 0.000 2.371 30 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 30 K C -1.037 175.621 176.600 0.097 0.000 0.934 30 K CA -0.682 55.633 56.287 0.048 0.000 0.798 30 K CB 1.510 34.024 32.500 0.023 0.000 1.204 30 K HN 0.136 nan 8.250 nan 0.000 0.427 31 F N 4.899 124.828 119.950 -0.035 0.000 2.411 31 F HA 0.496 5.023 4.527 -0.000 0.000 0.350 31 F C -1.854 173.930 175.800 -0.026 0.000 1.114 31 F CA -2.760 55.218 58.000 -0.038 0.000 1.135 31 F CB 1.478 40.457 39.000 -0.035 0.000 1.120 31 F HN 0.410 nan 8.300 nan 0.000 0.495 32 P HA 0.151 nan 4.420 nan 0.000 0.276 32 P C 0.074 177.087 177.300 -0.479 0.000 1.235 32 P CA -0.110 62.748 63.100 -0.403 0.000 0.772 32 P CB 1.010 32.498 31.700 -0.353 0.000 0.871 33 T N -1.818 112.616 114.554 -0.201 0.000 2.990 33 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 33 T C 0.814 175.477 174.700 -0.062 0.000 1.039 33 T CA 0.273 62.311 62.100 -0.104 0.000 1.036 33 T CB -0.047 68.815 68.868 -0.011 0.000 0.994 33 T HN 0.451 nan 8.240 nan 0.000 0.489 34 D N 0.290 120.665 120.400 -0.043 0.000 3.016 34 D HA 0.055 4.695 4.640 -0.000 0.000 0.237 34 D C 0.141 176.456 176.300 0.025 0.000 1.275 34 D CA -0.524 53.481 54.000 0.008 0.000 1.231 34 D CB -0.734 40.090 40.800 0.040 0.000 0.924 34 D HN 0.246 nan 8.370 nan 0.000 0.200 35 Y N 1.179 121.446 120.300 -0.055 0.000 2.526 35 Y HA 0.361 4.911 4.550 -0.000 0.000 0.330 35 Y C -0.237 175.624 175.900 -0.065 0.000 1.156 35 Y CA 0.137 58.208 58.100 -0.048 0.000 1.419 35 Y CB 0.226 38.666 38.460 -0.032 0.000 1.250 35 Y HN 0.075 nan 8.280 nan 0.000 0.540 36 I N 9.313 129.495 120.570 -0.647 0.000 2.418 36 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 36 I C -2.164 173.391 176.117 -0.937 0.000 1.008 36 I CA -2.228 58.707 61.300 -0.608 0.000 1.104 36 I CB 1.773 39.569 38.000 -0.341 0.000 1.264 36 I HN 0.551 nan 8.210 nan 0.000 0.438 37 P HA 0.173 nan 4.420 nan 0.000 0.274 37 P C 0.568 177.754 177.300 -0.190 0.000 1.237 37 P CA -0.230 62.599 63.100 -0.451 0.000 0.793 37 P CB 0.911 32.572 31.700 -0.065 0.000 0.977 38 T N -0.000 114.507 114.554 -0.078 0.000 2.635 38 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 38 T C 0.985 175.698 174.700 0.021 0.000 1.040 38 T CA 1.663 63.754 62.100 -0.014 0.000 1.156 38 T CB -0.446 68.438 68.868 0.025 0.000 0.863 38 T HN 0.541 nan 8.240 nan 0.000 0.430 39 V N -1.388 118.553 119.914 0.044 0.000 2.709 39 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 39 V C -0.512 175.649 176.094 0.112 0.000 1.062 39 V CA -1.844 60.508 62.300 0.087 0.000 0.901 39 V CB 1.306 33.181 31.823 0.087 0.000 1.003 39 V HN 0.148 nan 8.190 nan 0.000 0.425 40 F N 3.174 123.111 119.950 -0.022 0.000 2.563 40 F HA 0.352 4.879 4.527 -0.000 0.000 0.363 40 F C 0.820 176.603 175.800 -0.028 0.000 1.123 40 F CA 0.079 58.057 58.000 -0.036 0.000 1.307 40 F CB 0.244 39.209 39.000 -0.058 0.000 1.115 40 F HN 0.755 nan 8.300 nan 0.000 0.592 41 D N 3.521 123.547 120.400 -0.623 0.000 2.478 41 D HA -0.104 4.536 4.640 -0.000 0.000 0.234 41 D C -0.050 175.966 176.300 -0.473 0.000 1.154 41 D CA 0.366 54.065 54.000 -0.503 0.000 0.874 41 D CB 0.101 40.605 40.800 -0.494 0.000 1.198 41 D HN 0.498 nan 8.370 nan 0.000 0.455 42 N N 1.023 119.527 118.700 -0.328 0.000 2.359 42 N HA -0.008 4.732 4.740 -0.000 0.000 0.261 42 N C -1.369 174.026 175.510 -0.193 0.000 1.267 42 N CA 0.337 53.175 53.050 -0.354 0.000 0.864 42 N CB -0.019 38.180 38.487 -0.479 0.000 1.063 42 N HN 0.302 nan 8.380 nan 0.000 0.474 43 F N 2.538 122.342 119.950 -0.244 0.000 2.539 43 F HA 0.492 5.019 4.527 -0.000 0.000 0.318 43 F C -0.711 175.077 175.800 -0.020 0.000 1.135 43 F CA -0.618 57.324 58.000 -0.096 0.000 0.915 43 F CB 1.531 40.594 39.000 0.105 0.000 1.176 43 F HN 0.362 nan 8.300 nan 0.000 0.440 44 S N 4.719 120.080 115.700 -0.565 0.000 2.736 44 S HA 0.905 5.375 4.470 -0.000 0.000 0.285 44 S C -1.383 172.865 174.600 -0.586 0.000 1.163 44 S CA -0.081 57.908 58.200 -0.352 0.000 1.025 44 S CB 0.867 63.990 63.200 -0.128 0.000 1.030 44 S HN 1.206 nan 8.310 nan 0.000 0.486 45 A N 4.202 126.748 122.820 -0.457 0.000 2.574 45 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 45 A C -1.166 176.352 177.584 -0.110 0.000 1.062 45 A CA -0.942 50.889 52.037 -0.343 0.000 0.686 45 A CB 0.956 19.666 19.000 -0.483 0.000 1.285 45 A HN 0.674 nan 8.150 nan 0.000 0.403 46 N N 0.121 118.766 118.700 -0.091 0.000 2.483 46 N HA 0.411 5.151 4.740 -0.000 0.000 0.264 46 N C -0.758 174.746 175.510 -0.011 0.000 1.197 46 N CA 0.314 53.326 53.050 -0.064 0.000 0.927 46 N CB 1.105 39.553 38.487 -0.066 0.000 1.065 46 N HN 0.400 nan 8.380 nan 0.000 0.461 47 V N 0.951 120.867 119.914 0.004 0.000 2.686 47 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 47 V C -0.346 175.763 176.094 0.024 0.000 1.065 47 V CA -1.155 61.172 62.300 0.045 0.000 0.894 47 V CB 1.823 33.722 31.823 0.127 0.000 1.004 47 V HN 0.746 nan 8.190 nan 0.000 0.424 48 A N 4.623 127.458 122.820 0.024 0.000 2.309 48 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 48 A C -0.615 176.989 177.584 0.033 0.000 1.206 48 A CA -0.268 51.779 52.037 0.017 0.000 0.850 48 A CB 0.622 19.627 19.000 0.009 0.000 1.118 48 A HN 0.757 nan 8.150 nan 0.000 0.523 49 V N 2.663 122.593 119.914 0.027 0.000 2.447 49 V HA 0.519 4.639 4.120 -0.000 0.000 0.292 49 V C 0.341 176.447 176.094 0.019 0.000 1.021 49 V CA 0.413 62.733 62.300 0.034 0.000 0.850 49 V CB 0.738 32.587 31.823 0.043 0.000 1.005 49 V HN 1.400 nan 8.190 nan 0.000 0.426 50 D N 3.048 123.459 120.400 0.018 0.000 3.142 50 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 50 D C 1.280 177.584 176.300 0.007 0.000 1.193 50 D CA 1.112 55.119 54.000 0.012 0.000 0.900 50 D CB -1.161 nan 40.800 nan 0.000 0.886 50 D HN 2.528 nan 8.370 nan 0.000 0.399 51 G N -0.299 108.504 108.800 0.005 0.000 2.338 51 G HA2 0.106 4.066 3.960 -0.000 0.000 0.296 51 G HA3 0.106 4.066 3.960 -0.000 0.000 0.296 51 G C 0.133 175.033 174.900 -0.002 0.000 1.040 51 G CA 1.355 46.456 45.100 0.002 0.000 1.004 51 G HN 1.826 nan 8.290 nan 0.000 0.509 52 Q N -1.408 118.390 119.800 -0.003 0.000 2.541 52 Q HA 0.537 4.877 4.340 -0.000 0.000 0.259 52 Q C -1.134 174.858 176.000 -0.014 0.000 0.974 52 Q CA -0.856 54.941 55.803 -0.009 0.000 0.955 52 Q CB 1.334 30.067 28.738 -0.007 0.000 1.517 52 Q HN 0.376 nan 8.270 nan 0.000 0.412 53 I N 4.130 124.682 120.570 -0.029 0.000 2.382 53 I HA 0.512 4.682 4.170 -0.000 0.000 0.286 53 I C -0.110 175.953 176.117 -0.091 0.000 1.002 53 I CA -0.995 60.278 61.300 -0.046 0.000 1.135 53 I CB 1.465 39.438 38.000 -0.044 0.000 1.288 53 I HN 0.435 nan 8.210 nan 0.000 0.448 54 V N 2.866 122.724 119.914 -0.093 0.000 2.881 54 V HA 0.526 4.646 4.120 -0.000 0.000 0.316 54 V C -0.245 175.724 176.094 -0.208 0.000 1.070 54 V CA -0.775 61.428 62.300 -0.162 0.000 0.976 54 V CB 1.934 33.707 31.823 -0.083 0.000 1.038 54 V HN 0.794 nan 8.190 nan 0.000 0.446 55 N N 2.182 120.654 118.700 -0.381 0.000 2.439 55 N HA 0.335 5.075 4.740 -0.000 0.000 0.249 55 N C -1.305 174.167 175.510 -0.062 0.000 1.003 55 N CA -0.441 52.439 53.050 -0.283 0.000 0.942 55 N CB 1.506 39.696 38.487 -0.495 0.000 1.115 55 N HN 0.805 nan 8.380 nan 0.000 0.505 56 L N 3.828 125.070 121.223 0.032 0.000 2.265 56 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 56 L C 0.195 177.173 176.870 0.180 0.000 1.033 56 L CA -0.360 54.558 54.840 0.130 0.000 0.814 56 L CB 1.006 43.176 42.059 0.186 0.000 1.203 56 L HN 0.503 nan 8.230 nan 0.000 0.423 57 G N 6.438 115.377 108.800 0.231 0.000 2.327 57 G HA2 0.500 4.460 3.960 -0.000 0.000 0.302 57 G HA3 0.500 4.460 3.960 -0.000 0.000 0.302 57 G C -0.853 174.298 174.900 0.419 0.000 1.113 57 G CA -0.524 44.763 45.100 0.310 0.000 0.921 57 G HN 0.599 nan 8.290 nan 0.000 0.425 58 L N 2.598 124.065 121.223 0.406 0.000 2.276 58 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 58 L C -0.882 176.202 176.870 0.357 0.000 1.024 58 L CA -0.803 54.270 54.840 0.388 0.000 0.826 58 L CB 1.284 43.531 42.059 0.314 0.000 1.211 58 L HN 0.487 nan 8.230 nan 0.000 0.422 59 W N 2.676 124.066 121.300 0.150 0.000 2.376 59 W HA 0.319 4.979 4.660 -0.000 0.000 0.312 59 W C 0.302 176.912 176.519 0.152 0.000 1.060 59 W CA -0.466 56.967 57.345 0.145 0.000 1.221 59 W CB 0.949 30.475 29.460 0.110 0.000 1.281 59 W HN 0.323 nan 8.180 nan 0.000 0.456 60 D N 1.318 121.914 120.400 0.326 0.000 2.348 60 D HA 0.484 5.124 4.640 -0.000 0.000 0.249 60 D C 0.057 176.516 176.300 0.266 0.000 1.110 60 D CA 0.233 54.387 54.000 0.257 0.000 0.967 60 D CB 1.345 42.283 40.800 0.230 0.000 1.139 60 D HN 0.334 nan 8.370 nan 0.000 0.466 61 T N -1.831 112.852 114.554 0.215 0.000 2.883 61 T HA 0.825 5.175 4.350 -0.000 0.000 0.296 61 T C -1.017 173.782 174.700 0.164 0.000 1.117 61 T CA -0.980 61.251 62.100 0.218 0.000 1.006 61 T CB 1.536 70.569 68.868 0.275 0.000 1.191 61 T HN 0.394 nan 8.240 nan 0.000 0.508 62 A N 0.524 123.440 122.820 0.160 0.000 2.393 62 A HA 0.873 5.193 4.320 -0.000 0.000 0.306 62 A C 0.452 178.123 177.584 0.146 0.000 1.050 62 A CA -0.507 51.610 52.037 0.133 0.000 0.724 62 A CB 1.085 20.143 19.000 0.097 0.000 1.248 62 A HN 1.465 nan 8.150 nan 0.000 0.424 63 G N 1.019 109.913 108.800 0.157 0.000 2.414 63 G HA2 0.444 4.404 3.960 -0.000 0.000 0.236 63 G HA3 0.444 4.404 3.960 -0.000 0.000 0.236 63 G C -0.279 174.657 174.900 0.059 0.000 1.293 63 G CA 0.056 45.238 45.100 0.137 0.000 0.869 63 G HN 0.751 nan 8.290 nan 0.000 0.556 64 Q N 0.706 120.512 119.800 0.011 0.000 2.372 64 Q HA 0.244 4.584 4.340 -0.000 0.000 0.273 64 Q C -0.887 175.044 176.000 -0.114 0.000 1.078 64 Q CA -0.694 55.089 55.803 -0.033 0.000 0.806 64 Q CB 2.907 31.627 28.738 -0.031 0.000 1.332 64 Q HN 0.715 nan 8.270 nan 0.000 0.435 65 E N 2.155 122.271 120.200 -0.140 0.000 1.996 65 E HA 0.170 4.520 4.350 -0.000 0.000 0.280 65 E C -1.428 174.912 176.600 -0.434 0.000 1.092 65 E CA 0.193 56.402 56.400 -0.317 0.000 0.862 65 E CB 0.368 29.950 29.700 -0.196 0.000 1.066 65 E HN 0.476 nan 8.360 nan 0.000 0.396 66 D N 3.427 123.452 120.400 -0.624 0.000 2.266 66 D HA 0.215 4.855 4.640 -0.000 0.000 0.174 66 D C -1.904 174.310 176.300 -0.144 0.000 1.096 66 D CA -0.192 53.642 54.000 -0.277 0.000 0.853 66 D CB 0.174 40.937 40.800 -0.062 0.000 3.128 66 D HN 0.288 nan 8.370 nan 0.000 0.484 72 P HA 0.036 nan 4.420 nan 0.000 0.263 72 P C 1.295 178.408 177.300 -0.312 0.000 1.195 72 P CA 0.182 62.928 63.100 -0.589 0.000 0.762 72 P CB 0.653 31.812 31.700 -0.901 0.000 0.799 73 L N 3.191 124.327 121.223 -0.144 0.000 2.089 73 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 73 L C 2.418 179.266 176.870 -0.036 0.000 1.079 73 L CA 2.786 57.598 54.840 -0.046 0.000 0.758 73 L CB -2.368 39.704 42.059 0.023 0.000 0.891 73 L HN 0.592 nan 8.230 nan 0.000 0.433 74 S N -2.552 113.163 115.700 0.024 0.000 2.442 74 S HA -0.207 4.263 4.470 -0.000 0.000 0.236 74 S C 2.046 176.627 174.600 -0.033 0.000 1.007 74 S CA 1.443 59.651 58.200 0.014 0.000 0.965 74 S CB -0.841 62.557 63.200 0.329 0.000 0.773 74 S HN 0.714 nan 8.310 nan 0.000 0.504 75 Y N 1.859 122.097 120.300 -0.102 0.000 2.395 75 Y HA 0.304 4.853 4.550 -0.000 0.000 0.293 75 Y C 1.545 177.387 175.900 -0.097 0.000 1.123 75 Y CA -0.646 57.460 58.100 0.010 0.000 1.227 75 Y CB -0.735 37.826 38.460 0.168 0.000 1.012 75 Y HN 0.276 nan 8.280 nan 0.000 0.552 76 R N 0.458 120.969 120.500 0.020 0.000 2.504 76 R HA 0.138 4.478 4.340 -0.000 0.000 0.291 76 R C 1.187 177.413 176.300 -0.122 0.000 0.974 76 R CA 1.112 57.196 56.100 -0.028 0.000 1.077 76 R CB -0.262 30.013 30.300 -0.041 0.000 0.926 76 R HN 0.597 nan 8.270 nan 0.000 0.407 77 G N 2.266 111.024 108.800 -0.071 0.000 2.155 77 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 77 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 77 G C 0.185 174.984 174.900 -0.168 0.000 0.983 77 G CA 0.217 45.259 45.100 -0.097 0.000 0.676 77 G HN 0.960 nan 8.290 nan 0.000 0.528 78 A N 0.019 122.691 122.820 -0.247 0.000 2.546 78 A HA 0.464 4.784 4.320 -0.000 0.000 0.243 78 A C 1.217 178.638 177.584 -0.272 0.000 1.063 78 A CA 0.955 52.751 52.037 -0.403 0.000 0.757 78 A CB 0.272 18.787 19.000 -0.808 0.000 0.991 78 A HN 0.285 nan 8.150 nan 0.000 0.503 79 D N 0.705 120.968 120.400 -0.229 0.000 2.305 79 D HA 0.182 4.822 4.640 -0.000 0.000 0.206 79 D C 0.148 176.362 176.300 -0.143 0.000 0.974 79 D CA 1.165 55.089 54.000 -0.127 0.000 0.871 79 D CB 0.341 41.104 40.800 -0.061 0.000 0.947 79 D HN 0.569 nan 8.370 nan 0.000 0.516 80 I N -0.580 119.832 120.570 -0.264 0.000 2.785 80 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 80 I C -1.774 174.103 176.117 -0.399 0.000 1.446 80 I CA -0.639 60.537 61.300 -0.207 0.000 1.028 80 I CB 1.754 39.701 38.000 -0.088 0.000 1.349 80 I HN -0.376 nan 8.210 nan 0.000 0.438 81 F N 5.919 125.815 119.950 -0.090 0.000 2.450 81 F HA 0.599 5.126 4.527 -0.000 0.000 0.332 81 F C -0.100 175.633 175.800 -0.111 0.000 1.093 81 F CA -0.714 57.214 58.000 -0.119 0.000 1.003 81 F CB 1.897 40.798 39.000 -0.164 0.000 1.151 81 F HN -0.012 nan 8.300 nan 0.000 0.474 82 V N 4.953 124.902 119.914 0.059 0.000 2.333 82 V HA 0.271 4.391 4.120 -0.000 0.000 0.274 82 V C -0.737 175.331 176.094 -0.044 0.000 1.028 82 V CA -0.605 61.666 62.300 -0.049 0.000 0.851 82 V CB 1.252 32.987 31.823 -0.146 0.000 1.000 82 V HN 0.448 nan 8.190 nan 0.000 0.456 83 L N 6.392 127.579 121.223 -0.060 0.000 2.276 83 L HA 0.828 5.168 4.340 -0.000 0.000 0.286 83 L C 0.251 177.071 176.870 -0.084 0.000 1.024 83 L CA -0.367 54.400 54.840 -0.123 0.000 0.826 83 L CB 0.810 42.812 42.059 -0.095 0.000 1.211 83 L HN 0.648 nan 8.230 nan 0.000 0.422 84 A N 5.509 128.240 122.820 -0.149 0.000 2.305 84 A HA 0.775 5.095 4.320 -0.000 0.000 0.322 84 A C -0.884 176.699 177.584 -0.002 0.000 1.187 84 A CA -0.452 51.518 52.037 -0.112 0.000 0.825 84 A CB 0.343 19.254 19.000 -0.147 0.000 1.164 84 A HN 0.758 nan 8.150 nan 0.000 0.498 85 F N 0.850 120.772 119.950 -0.047 0.000 2.603 85 F HA 0.771 5.298 4.527 -0.000 0.000 0.317 85 F C -0.011 175.810 175.800 0.035 0.000 1.066 85 F CA -0.954 57.052 58.000 0.010 0.000 0.941 85 F CB 1.403 40.432 39.000 0.049 0.000 1.291 85 F HN 0.422 nan 8.300 nan 0.000 0.472 86 S N 2.142 117.894 115.700 0.087 0.000 2.523 86 S HA 0.322 4.792 4.470 -0.000 0.000 0.275 86 S C 0.822 175.451 174.600 0.049 0.000 1.281 86 S CA -0.702 57.478 58.200 -0.033 0.000 1.050 86 S CB 0.393 63.616 63.200 0.039 0.000 0.937 86 S HN 0.813 nan 8.310 nan 0.000 0.492 87 L N 4.696 125.852 121.223 -0.113 0.000 2.450 87 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 87 L C 1.430 178.337 176.870 0.062 0.000 1.149 87 L CA 0.927 55.790 54.840 0.037 0.000 0.816 87 L CB -0.497 41.532 42.059 -0.051 0.000 0.932 87 L HN 0.803 nan 8.230 nan 0.000 0.449 88 I N -5.576 114.980 120.570 -0.023 0.000 3.927 88 I HA 0.224 4.394 4.170 -0.000 0.000 0.332 88 I C 0.539 176.670 176.117 0.022 0.000 1.485 88 I CA -0.152 61.099 61.300 -0.082 0.000 1.131 88 I CB 0.616 38.389 38.000 -0.379 0.000 1.092 88 I HN -0.080 nan 8.210 nan 0.000 0.410 89 S N 1.989 117.756 115.700 0.112 0.000 2.745 89 S HA 0.261 4.731 4.470 -0.000 0.000 0.283 89 S C 0.986 175.692 174.600 0.178 0.000 1.170 89 S CA -0.758 57.521 58.200 0.131 0.000 1.119 89 S CB 0.909 64.189 63.200 0.133 0.000 1.035 89 S HN 0.526 nan 8.310 nan 0.000 0.483 90 K N 4.146 124.612 120.400 0.110 0.000 2.113 90 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 90 K C 1.795 178.472 176.600 0.127 0.000 1.047 90 K CA 1.884 58.211 56.287 0.067 0.000 0.928 90 K CB -0.467 32.037 32.500 0.006 0.000 0.716 90 K HN 0.572 nan 8.250 nan 0.000 0.446 91 A N 1.486 124.377 122.820 0.119 0.000 1.902 91 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 91 A C 2.305 179.985 177.584 0.160 0.000 1.181 91 A CA 2.099 54.208 52.037 0.120 0.000 0.623 91 A CB -0.915 18.143 19.000 0.096 0.000 0.818 91 A HN 0.665 nan 8.150 nan 0.000 0.443 92 S N -1.585 114.237 115.700 0.202 0.000 2.382 92 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 92 S C 1.933 176.679 174.600 0.244 0.000 1.027 92 S CA 1.421 59.775 58.200 0.257 0.000 0.991 92 S CB -0.907 62.469 63.200 0.293 0.000 0.823 92 S HN 0.637 nan 8.310 nan 0.000 0.469 93 Y N 2.362 122.684 120.300 0.038 0.000 2.097 93 Y HA -0.182 4.368 4.550 -0.000 0.000 0.282 93 Y C 2.419 178.221 175.900 -0.163 0.000 1.152 93 Y CA 2.239 60.175 58.100 -0.273 0.000 1.136 93 Y CB -0.464 37.840 38.460 -0.259 0.000 0.975 93 Y HN 0.326 nan 8.280 nan 0.000 0.498 94 E N 0.014 120.353 120.200 0.231 0.000 2.118 94 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 94 E C 1.818 178.441 176.600 0.038 0.000 0.992 94 E CA 1.571 58.049 56.400 0.130 0.000 0.804 94 E CB -0.319 29.453 29.700 0.121 0.000 0.741 94 E HN 0.649 nan 8.360 nan 0.000 0.458 95 N N -0.124 118.621 118.700 0.075 0.000 2.381 95 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 95 N C 1.682 177.274 175.510 0.137 0.000 1.025 95 N CA 0.289 53.386 53.050 0.077 0.000 0.888 95 N CB 0.210 38.785 38.487 0.145 0.000 0.965 95 N HN -0.052 nan 8.380 nan 0.000 0.438 96 V N 1.432 121.424 119.914 0.130 0.000 2.287 96 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 96 V C 2.087 178.190 176.094 0.016 0.000 1.053 96 V CA 1.587 63.955 62.300 0.113 0.000 1.027 96 V CB -0.437 31.287 31.823 -0.166 0.000 0.646 96 V HN 0.322 nan 8.190 nan 0.000 0.447 97 L N -0.917 120.259 121.223 -0.078 0.000 2.072 97 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 97 L C 2.507 179.345 176.870 -0.053 0.000 1.079 97 L CA 1.522 56.319 54.840 -0.071 0.000 0.752 97 L CB -0.547 41.461 42.059 -0.085 0.000 0.906 97 L HN 0.229 nan 8.230 nan 0.000 0.436 98 K N -0.139 120.229 120.400 -0.053 0.000 2.167 98 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 98 K C 2.042 178.565 176.600 -0.128 0.000 1.052 98 K CA 1.111 57.355 56.287 -0.072 0.000 0.956 98 K CB 0.160 32.627 32.500 -0.054 0.000 0.735 98 K HN 0.134 nan 8.250 nan 0.000 0.451 99 K N -0.728 119.551 120.400 -0.202 0.000 2.309 99 K HA 0.032 4.352 4.320 -0.000 0.000 0.210 99 K C 1.512 177.868 176.600 -0.406 0.000 1.114 99 K CA -0.014 56.025 56.287 -0.413 0.000 0.912 99 K CB -0.013 32.062 32.500 -0.709 0.000 1.198 99 K HN 0.043 nan 8.250 nan 0.000 0.471 100 W N 1.421 122.706 121.300 -0.025 0.000 2.441 100 W HA 0.030 4.690 4.660 -0.000 0.000 0.302 100 W C 2.362 178.839 176.519 -0.070 0.000 1.191 100 W CA 0.843 58.167 57.345 -0.035 0.000 1.327 100 W CB -0.151 29.286 29.460 -0.037 0.000 1.128 100 W HN 0.136 nan 8.180 nan 0.000 0.522 101 M N 1.038 120.703 119.600 0.107 0.000 2.082 101 M HA -0.146 4.334 4.480 -0.000 0.000 0.258 101 M C -1.053 175.237 176.300 -0.018 0.000 1.069 101 M CA 2.161 57.471 55.300 0.016 0.000 1.102 101 M CB -1.540 31.050 32.600 -0.018 0.000 1.336 101 M HN -0.240 nan 8.290 nan 0.000 0.404 102 P HA -0.201 nan 4.420 nan 0.000 0.215 102 P C 1.132 178.386 177.300 -0.076 0.000 1.157 102 P CA 1.860 64.917 63.100 -0.073 0.000 0.868 102 P CB -0.185 31.460 31.700 -0.092 0.000 0.788 103 E N -0.263 119.922 120.200 -0.025 0.000 2.051 103 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 103 E C 1.870 178.574 176.600 0.173 0.000 0.991 103 E CA 1.108 57.563 56.400 0.091 0.000 0.799 103 E CB -0.763 29.043 29.700 0.177 0.000 0.748 103 E HN 0.103 nan 8.360 nan 0.000 0.449 104 L N -0.055 121.219 121.223 0.086 0.000 2.156 104 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 104 L C 2.761 179.609 176.870 -0.037 0.000 1.095 104 L CA 0.802 55.607 54.840 -0.057 0.000 0.770 104 L CB -0.305 41.592 42.059 -0.270 0.000 0.914 104 L HN 0.075 nan 8.230 nan 0.000 0.439 105 R N -0.061 120.412 120.500 -0.045 0.000 2.092 105 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 105 R C 2.431 178.681 176.300 -0.083 0.000 1.119 105 R CA 1.292 57.361 56.100 -0.052 0.000 0.970 105 R CB -0.184 30.081 30.300 -0.059 0.000 0.864 105 R HN 0.250 nan 8.270 nan 0.000 0.440 106 R N -0.328 120.069 120.500 -0.173 0.000 2.062 106 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 106 R C 1.000 177.094 176.300 -0.343 0.000 1.128 106 R CA 1.428 57.309 56.100 -0.365 0.000 0.960 106 R CB 0.066 29.964 30.300 -0.670 0.000 0.855 106 R HN 0.104 nan 8.270 nan 0.000 0.432 107 F N -1.151 118.855 119.950 0.093 0.000 2.704 107 F HA 0.437 4.964 4.527 -0.000 0.000 0.304 107 F C 0.290 176.203 175.800 0.188 0.000 1.094 107 F CA -0.016 58.077 58.000 0.155 0.000 1.275 107 F CB 1.331 40.481 39.000 0.250 0.000 1.073 107 F HN 0.074 nan 8.300 nan 0.000 0.586 108 A N 0.659 123.634 122.820 0.259 0.000 3.426 108 A HA 0.358 4.678 4.320 -0.000 0.000 0.222 108 A C -2.801 174.857 177.584 0.122 0.000 1.090 108 A CA -0.726 51.444 52.037 0.221 0.000 1.026 108 A CB -0.493 18.710 19.000 0.338 0.000 1.342 108 A HN -0.132 nan 8.150 nan 0.000 0.695 109 P HA 0.272 nan 4.420 nan 0.000 0.274 109 P C 0.178 177.512 177.300 0.058 0.000 1.231 109 P CA 0.360 63.487 63.100 0.044 0.000 0.790 109 P CB 0.719 32.432 31.700 0.021 0.000 0.951 110 N N -2.284 116.444 118.700 0.047 0.000 2.972 110 N HA -0.110 4.630 4.740 -0.000 0.000 0.225 110 N C -0.306 175.243 175.510 0.065 0.000 0.883 110 N CA 0.677 53.755 53.050 0.047 0.000 1.010 110 N CB -1.803 36.708 38.487 0.040 0.000 1.052 110 N HN 0.226 nan 8.380 nan 0.000 0.598 111 V N 3.878 123.856 119.914 0.106 0.000 2.461 111 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 111 V C -1.324 174.852 176.094 0.137 0.000 1.047 111 V CA -0.919 61.461 62.300 0.134 0.000 0.955 111 V CB 1.257 33.233 31.823 0.256 0.000 0.988 111 V HN 0.030 nan 8.190 nan 0.000 0.471 112 P HA 0.369 nan 4.420 nan 0.000 0.272 112 P C -0.837 176.528 177.300 0.108 0.000 1.240 112 P CA -0.141 63.001 63.100 0.071 0.000 0.791 112 P CB 1.198 32.919 31.700 0.034 0.000 0.978 113 I N -0.106 120.508 120.570 0.073 0.000 2.582 113 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 113 I C -0.467 175.670 176.117 0.033 0.000 1.066 113 I CA -1.195 60.151 61.300 0.077 0.000 1.053 113 I CB 2.531 40.563 38.000 0.053 0.000 1.241 113 I HN -0.038 nan 8.210 nan 0.000 0.421 114 V N 6.136 126.055 119.914 0.009 0.000 2.347 114 V HA 0.308 4.428 4.120 -0.000 0.000 0.280 114 V C -0.255 175.834 176.094 -0.009 0.000 1.021 114 V CA -0.619 61.668 62.300 -0.022 0.000 0.847 114 V CB 1.608 33.375 31.823 -0.094 0.000 0.990 114 V HN 0.398 nan 8.190 nan 0.000 0.444 115 L N 7.488 128.749 121.223 0.063 0.000 2.290 115 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 115 L C -0.358 176.600 176.870 0.147 0.000 1.078 115 L CA 0.493 55.424 54.840 0.152 0.000 0.815 115 L CB 1.338 43.542 42.059 0.240 0.000 1.162 115 L HN 0.437 nan 8.230 nan 0.000 0.435 116 V N 4.767 124.709 119.914 0.047 0.000 2.483 116 V HA 0.624 4.744 4.120 -0.000 0.000 0.297 116 V C 0.470 176.342 176.094 -0.370 0.000 1.027 116 V CA -0.502 61.695 62.300 -0.172 0.000 0.855 116 V CB 1.436 33.107 31.823 -0.254 0.000 0.995 116 V HN 0.906 nan 8.190 nan 0.000 0.424 117 G N 2.676 111.174 108.800 -0.503 0.000 2.319 117 G HA2 0.570 4.530 3.960 -0.000 0.000 0.308 117 G HA3 0.570 4.530 3.960 -0.000 0.000 0.308 117 G C 0.140 174.733 174.900 -0.513 0.000 1.117 117 G CA -0.076 44.507 45.100 -0.862 0.000 0.903 117 G HN 0.769 nan 8.290 nan 0.000 0.436 118 T N -0.579 113.692 114.554 -0.472 0.000 2.897 118 T HA 0.488 4.838 4.350 -0.000 0.000 0.278 118 T C 0.486 175.055 174.700 -0.219 0.000 0.981 118 T CA -0.707 61.228 62.100 -0.277 0.000 0.973 118 T CB 1.191 69.936 68.868 -0.204 0.000 1.092 118 T HN 0.650 nan 8.240 nan 0.000 0.543 119 K N -0.419 119.878 120.400 -0.173 0.000 3.129 119 K HA -0.154 4.166 4.320 -0.000 0.000 0.273 119 K C 0.775 177.273 176.600 -0.170 0.000 1.123 119 K CA 0.449 56.637 56.287 -0.165 0.000 0.800 119 K CB -1.717 30.692 32.500 -0.152 0.000 1.238 119 K HN 0.490 nan 8.250 nan 0.000 0.492 120 L N 2.186 123.313 121.223 -0.160 0.000 2.129 120 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 120 L C 2.265 179.066 176.870 -0.115 0.000 1.087 120 L CA 2.616 57.379 54.840 -0.128 0.000 0.757 120 L CB -0.348 41.636 42.059 -0.126 0.000 0.896 120 L HN 0.436 nan 8.230 nan 0.000 0.434 121 D N -1.156 119.162 120.400 -0.136 0.000 2.263 121 D HA -0.248 4.392 4.640 -0.000 0.000 0.208 121 D C 1.986 178.217 176.300 -0.116 0.000 0.971 121 D CA 1.593 55.519 54.000 -0.123 0.000 0.867 121 D CB -0.340 40.366 40.800 -0.157 0.000 0.929 121 D HN 0.492 nan 8.370 nan 0.000 0.492 122 L N -0.404 120.721 121.223 -0.164 0.000 2.145 122 L HA 0.060 4.400 4.340 -0.000 0.000 0.201 122 L C 2.932 179.637 176.870 -0.275 0.000 1.075 122 L CA 0.025 54.722 54.840 -0.237 0.000 0.773 122 L CB -0.472 41.393 42.059 -0.323 0.000 0.936 122 L HN -0.095 nan 8.230 nan 0.000 0.451 123 R N 0.809 121.174 120.500 -0.226 0.000 2.091 123 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 123 R C 1.156 177.534 176.300 0.130 0.000 1.136 123 R CA 1.778 57.841 56.100 -0.062 0.000 0.959 123 R CB -0.326 29.968 30.300 -0.009 0.000 0.856 123 R HN 0.318 nan 8.270 nan 0.000 0.437 124 D N 0.657 121.085 120.400 0.047 0.000 2.340 124 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 124 D C 0.024 176.364 176.300 0.068 0.000 1.039 124 D CA 0.211 54.246 54.000 0.059 0.000 0.866 124 D CB -0.237 40.572 40.800 0.014 0.000 0.913 124 D HN 0.234 nan 8.370 nan 0.000 0.523 125 D N 1.237 121.685 120.400 0.081 0.000 2.417 125 D HA -0.046 4.594 4.640 -0.000 0.000 0.250 125 D C 0.969 177.346 176.300 0.128 0.000 1.166 125 D CA 0.113 54.165 54.000 0.087 0.000 0.881 125 D CB 0.904 41.750 40.800 0.076 0.000 1.164 125 D HN -0.003 nan 8.370 nan 0.000 0.467 126 K N 2.637 123.084 120.400 0.078 0.000 2.147 126 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 126 K C 1.889 178.530 176.600 0.068 0.000 1.049 126 K CA 0.955 57.281 56.287 0.064 0.000 0.936 126 K CB -0.036 32.486 32.500 0.037 0.000 0.722 126 K HN 0.542 nan 8.250 nan 0.000 0.446 127 G N 0.802 109.652 108.800 0.083 0.000 2.418 127 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 127 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 127 G C 1.423 176.407 174.900 0.139 0.000 1.158 127 G CA 0.714 45.866 45.100 0.087 0.000 0.771 127 G HN 0.332 nan 8.290 nan 0.000 0.545 128 Y N 1.155 121.497 120.300 0.071 0.000 2.163 128 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 128 Y C 2.466 178.474 175.900 0.179 0.000 1.136 128 Y CA 1.280 59.457 58.100 0.127 0.000 1.147 128 Y CB -0.312 38.171 38.460 0.037 0.000 0.987 128 Y HN 0.100 nan 8.280 nan 0.000 0.509 129 L N -0.054 121.146 121.223 -0.038 0.000 2.141 129 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 129 L C 2.718 179.525 176.870 -0.105 0.000 1.094 129 L CA 0.990 55.749 54.840 -0.136 0.000 0.763 129 L CB -0.833 41.231 42.059 0.009 0.000 0.908 129 L HN 0.359 nan 8.230 nan 0.000 0.437 130 A N -0.634 122.156 122.820 -0.050 0.000 2.015 130 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 130 A C 1.773 179.299 177.584 -0.096 0.000 1.163 130 A CA 1.584 53.590 52.037 -0.052 0.000 0.646 130 A CB -0.242 18.745 19.000 -0.022 0.000 0.806 130 A HN 0.305 nan 8.150 nan 0.000 0.448 131 D N -1.089 119.231 120.400 -0.135 0.000 2.354 131 D HA 0.085 4.725 4.640 -0.000 0.000 0.209 131 D C -0.111 175.862 176.300 -0.545 0.000 1.015 131 D CA 0.485 54.315 54.000 -0.284 0.000 0.867 131 D CB 0.038 40.677 40.800 -0.269 0.000 0.933 131 D HN 0.533 nan 8.370 nan 0.000 0.520 132 H N -0.754 118.152 119.070 -0.273 0.000 2.609 132 H HA 0.230 4.786 4.556 -0.000 0.000 0.344 132 H C 0.698 175.893 175.328 -0.221 0.000 1.040 132 H CA -0.002 55.872 56.048 -0.290 0.000 1.216 132 H CB 1.968 31.415 29.762 -0.525 0.000 1.529 132 H HN -0.105 nan 8.280 nan 0.000 0.519 133 T N -1.294 113.233 114.554 -0.045 0.000 2.990 133 T HA -0.052 4.298 4.350 -0.000 0.000 0.249 133 T C 0.801 175.489 174.700 -0.020 0.000 1.039 133 T CA -0.188 61.888 62.100 -0.040 0.000 1.036 133 T CB 0.201 69.043 68.868 -0.042 0.000 0.994 133 T HN 0.262 nan 8.240 nan 0.000 0.489 134 N N 2.707 121.406 118.700 -0.002 0.000 2.918 134 N HA 0.346 5.086 4.740 -0.000 0.000 0.247 134 N C -0.525 174.990 175.510 0.008 0.000 1.117 134 N CA -0.546 52.502 53.050 -0.003 0.000 1.005 134 N CB 0.574 39.063 38.487 0.003 0.000 1.297 134 N HN 0.449 nan 8.380 nan 0.000 0.513 135 V N 0.353 120.269 119.914 0.004 0.000 2.815 135 V HA 0.626 4.746 4.120 -0.000 0.000 0.314 135 V C 0.355 176.466 176.094 0.027 0.000 1.064 135 V CA -1.096 61.232 62.300 0.046 0.000 0.952 135 V CB 1.461 33.329 31.823 0.074 0.000 1.020 135 V HN 0.197 nan 8.190 nan 0.000 0.439 136 I N 4.182 124.791 120.570 0.066 0.000 2.421 136 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 136 I C 0.986 177.179 176.117 0.127 0.000 1.089 136 I CA 0.264 61.601 61.300 0.062 0.000 1.354 136 I CB 0.765 38.864 38.000 0.164 0.000 1.413 136 I HN 0.958 nan 8.210 nan 0.000 0.513 137 T N 0.897 115.505 114.554 0.091 0.000 2.927 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.281 137 T C 1.206 176.005 174.700 0.164 0.000 0.998 137 T CA -0.812 61.354 62.100 0.110 0.000 1.019 137 T CB 1.654 70.561 68.868 0.064 0.000 1.061 137 T HN 0.478 nan 8.240 nan 0.000 0.518 138 S N 0.962 116.773 115.700 0.185 0.000 2.387 138 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 138 S C 2.173 176.866 174.600 0.155 0.000 1.035 138 S CA 1.866 60.227 58.200 0.269 0.000 1.014 138 S CB -0.998 62.333 63.200 0.218 0.000 0.836 138 S HN 0.888 nan 8.310 nan 0.000 0.466 139 T N 2.272 116.878 114.554 0.087 0.000 2.720 139 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 139 T C 1.923 176.626 174.700 0.005 0.000 1.037 139 T CA 1.429 63.551 62.100 0.036 0.000 1.144 139 T CB -0.305 68.580 68.868 0.029 0.000 0.864 139 T HN 0.490 nan 8.240 nan 0.000 0.444 140 Q N 0.008 119.824 119.800 0.026 0.000 2.123 140 Q HA 0.057 4.397 4.340 -0.000 0.000 0.199 140 Q C 2.749 178.791 176.000 0.071 0.000 0.966 140 Q CA 1.111 56.943 55.803 0.047 0.000 0.845 140 Q CB -0.339 28.387 28.738 -0.020 0.000 0.907 140 Q HN 0.586 nan 8.270 nan 0.000 0.439 141 G N 0.921 109.702 108.800 -0.033 0.000 2.422 141 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 141 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 141 G C 1.323 175.683 174.900 -0.900 0.000 1.146 141 G CA 1.111 45.917 45.100 -0.491 0.000 0.769 141 G HN 0.321 nan 8.290 nan 0.000 0.547 142 E N 0.756 120.616 120.200 -0.566 0.000 2.152 142 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 142 E C 2.178 178.670 176.600 -0.180 0.000 0.983 142 E CA 1.393 57.606 56.400 -0.311 0.000 0.818 142 E CB -0.293 29.363 29.700 -0.073 0.000 0.758 142 E HN 0.401 nan 8.360 nan 0.000 0.467 143 E N -0.272 119.853 120.200 -0.124 0.000 2.110 143 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 143 E C 1.848 178.383 176.600 -0.107 0.000 0.988 143 E CA 1.034 57.392 56.400 -0.070 0.000 0.804 143 E CB -0.421 29.271 29.700 -0.014 0.000 0.745 143 E HN 0.353 nan 8.360 nan 0.000 0.458 144 L N 1.007 122.124 121.223 -0.178 0.000 2.017 144 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 144 L C 2.421 179.153 176.870 -0.230 0.000 1.073 144 L CA 1.946 56.604 54.840 -0.303 0.000 0.745 144 L CB -0.641 41.035 42.059 -0.639 0.000 0.894 144 L HN 0.093 nan 8.230 nan 0.000 0.432 145 R N -0.062 120.310 120.500 -0.214 0.000 2.094 145 R HA -0.275 4.065 4.340 -0.000 0.000 0.239 145 R C 2.457 178.714 176.300 -0.071 0.000 1.137 145 R CA 2.296 58.333 56.100 -0.105 0.000 0.943 145 R CB -0.388 29.875 30.300 -0.061 0.000 0.850 145 R HN 0.447 nan 8.270 nan 0.000 0.433 146 K N 0.403 120.761 120.400 -0.071 0.000 2.044 146 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 146 K C 2.136 178.705 176.600 -0.051 0.000 1.049 146 K CA 2.152 58.411 56.287 -0.047 0.000 0.927 146 K CB -0.066 32.410 32.500 -0.039 0.000 0.713 146 K HN 0.375 nan 8.250 nan 0.000 0.443 147 Q N 0.267 120.024 119.800 -0.071 0.000 2.167 147 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 147 Q C 2.146 178.107 176.000 -0.065 0.000 0.970 147 Q CA 1.677 57.440 55.803 -0.067 0.000 0.855 147 Q CB -0.154 28.534 28.738 -0.083 0.000 0.911 147 Q HN 0.621 nan 8.270 nan 0.000 0.438 148 I N -4.472 116.053 120.570 -0.076 0.000 3.603 148 I HA 0.340 4.510 4.170 -0.000 0.000 0.297 148 I C 1.001 177.097 176.117 -0.036 0.000 1.269 148 I CA 0.675 61.939 61.300 -0.059 0.000 1.361 148 I CB 0.177 38.135 38.000 -0.070 0.000 1.063 148 I HN 0.177 nan 8.210 nan 0.000 0.448 149 G N 1.846 110.628 108.800 -0.031 0.000 2.149 149 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 149 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 149 G C 0.340 175.237 174.900 -0.004 0.000 1.018 149 G CA 0.037 45.128 45.100 -0.015 0.000 0.728 149 G HN 0.929 nan 8.290 nan 0.000 0.508 150 A N -0.372 122.445 122.820 -0.004 0.000 2.386 150 A HA 0.837 5.157 4.320 -0.000 0.000 0.248 150 A C 1.660 179.256 177.584 0.021 0.000 1.082 150 A CA 0.854 52.899 52.037 0.014 0.000 0.789 150 A CB 0.600 19.614 19.000 0.024 0.000 1.025 150 A HN 1.734 nan 8.150 nan 0.000 0.490 151 A N 0.996 123.830 122.820 0.023 0.000 1.970 151 A HA 0.486 4.805 4.320 -0.000 0.000 0.216 151 A C 1.138 178.738 177.584 0.026 0.000 1.170 151 A CA 1.731 53.779 52.037 0.020 0.000 0.645 151 A CB -0.361 18.647 19.000 0.013 0.000 0.816 151 A HN 2.223 nan 8.150 nan 0.000 0.447 152 A N -2.475 120.368 122.820 0.038 0.000 2.609 152 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 152 A C -1.662 175.996 177.584 0.123 0.000 1.096 152 A CA -0.399 51.671 52.037 0.055 0.000 0.684 152 A CB 0.669 19.672 19.000 0.006 0.000 1.282 152 A HN 0.783 nan 8.150 nan 0.000 0.412 153 Y N 0.480 120.770 120.300 -0.017 0.000 2.373 153 Y HA 0.769 5.319 4.550 -0.000 0.000 0.336 153 Y C -1.392 174.492 175.900 -0.027 0.000 0.979 153 Y CA -1.354 56.743 58.100 -0.004 0.000 1.080 153 Y CB 1.303 39.782 38.460 0.031 0.000 1.190 153 Y HN 0.594 nan 8.280 nan 0.000 0.446 154 I N 5.277 125.508 120.570 -0.565 0.000 2.582 154 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 154 I C -1.033 174.647 176.117 -0.728 0.000 1.066 154 I CA -0.785 60.176 61.300 -0.566 0.000 1.053 154 I CB 2.383 40.187 38.000 -0.327 0.000 1.241 154 I HN 0.533 nan 8.210 nan 0.000 0.421 155 E N 5.013 124.852 120.200 -0.601 0.000 2.156 155 E HA 0.555 4.905 4.350 -0.000 0.000 0.279 155 E C -1.017 175.419 176.600 -0.273 0.000 0.965 155 E CA -0.637 55.513 56.400 -0.417 0.000 0.789 155 E CB 1.847 31.371 29.700 -0.293 0.000 1.098 155 E HN 0.721 nan 8.360 nan 0.000 0.397 156 C N 0.460 119.614 119.300 -0.244 0.000 3.236 156 C HA 0.829 5.289 4.460 -0.000 0.000 0.312 156 C C -0.473 174.417 174.990 -0.167 0.000 1.374 156 C CA -0.902 58.006 59.018 -0.183 0.000 1.455 156 C CB 1.510 29.146 27.740 -0.173 0.000 1.834 156 C HN 0.602 nan 8.230 nan 0.000 0.460 157 S N 0.637 116.251 115.700 -0.144 0.000 2.733 157 S HA 0.477 4.947 4.470 -0.000 0.000 0.294 157 S C 0.585 175.091 174.600 -0.156 0.000 1.149 157 S CA -0.144 57.958 58.200 -0.164 0.000 1.034 157 S CB 1.408 64.501 63.200 -0.180 0.000 1.015 157 S HN 0.884 nan 8.310 nan 0.000 0.486 158 S N 4.243 119.861 115.700 -0.136 0.000 2.419 158 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 158 S C 1.799 176.211 174.600 -0.313 0.000 1.016 158 S CA 0.963 59.123 58.200 -0.068 0.000 0.974 158 S CB -0.159 63.131 63.200 0.151 0.000 0.786 158 S HN 0.797 nan 8.310 nan 0.000 0.492 159 K N 0.974 120.928 120.400 -0.744 0.000 2.057 159 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 159 K C 2.115 178.422 176.600 -0.488 0.000 1.050 159 K CA 1.704 57.307 56.287 -1.141 0.000 0.935 159 K CB -0.212 31.674 32.500 -1.023 0.000 0.715 159 K HN 0.533 nan 8.250 nan 0.000 0.439 160 T N -2.578 111.797 114.554 -0.299 0.000 3.060 160 T HA 0.105 4.455 4.350 -0.000 0.000 0.249 160 T C 0.534 175.168 174.700 -0.110 0.000 1.079 160 T CA 0.181 62.180 62.100 -0.168 0.000 1.013 160 T CB 0.202 68.989 68.868 -0.135 0.000 0.975 160 T HN 0.378 nan 8.240 nan 0.000 0.518 161 Q N -0.244 119.491 119.800 -0.109 0.000 2.342 161 Q HA -0.192 4.148 4.340 -0.000 0.000 0.196 161 Q C -0.522 175.451 176.000 -0.045 0.000 0.629 161 Q CA 0.823 56.595 55.803 -0.051 0.000 1.365 161 Q CB -1.831 26.893 28.738 -0.023 0.000 1.406 161 Q HN 0.724 nan 8.270 nan 0.000 0.840 162 Q N 1.097 120.855 119.800 -0.070 0.000 2.247 162 Q HA 0.045 4.385 4.340 -0.000 0.000 0.288 162 Q C 0.394 176.352 176.000 -0.069 0.000 1.079 162 Q CA 0.382 56.146 55.803 -0.065 0.000 0.932 162 Q CB 0.223 28.914 28.738 -0.078 0.000 1.133 162 Q HN 0.198 nan 8.270 nan 0.000 0.377 163 N N 0.594 119.263 118.700 -0.053 0.000 2.863 163 N HA -0.200 4.540 4.740 -0.000 0.000 0.245 163 N C 0.466 175.943 175.510 -0.056 0.000 1.001 163 N CA 0.944 53.955 53.050 -0.067 0.000 0.901 163 N CB -1.518 36.901 38.487 -0.113 0.000 1.124 163 N HN 0.401 nan 8.380 nan 0.000 0.582 164 V N 0.945 120.856 119.914 -0.005 0.000 2.307 164 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 164 V C 2.507 178.710 176.094 0.183 0.000 1.045 164 V CA 2.273 64.610 62.300 0.062 0.000 1.024 164 V CB -0.327 31.562 31.823 0.111 0.000 0.651 164 V HN 0.432 nan 8.190 nan 0.000 0.449 165 K N 0.534 121.065 120.400 0.218 0.000 2.063 165 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 165 K C 2.116 178.822 176.600 0.177 0.000 1.048 165 K CA 1.724 58.207 56.287 0.328 0.000 0.928 165 K CB -0.347 32.278 32.500 0.208 0.000 0.713 165 K HN 0.421 nan 8.250 nan 0.000 0.442 166 A N 0.768 123.615 122.820 0.046 0.000 1.972 166 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 166 A C 2.197 179.704 177.584 -0.129 0.000 1.169 166 A CA 1.564 53.583 52.037 -0.030 0.000 0.635 166 A CB -0.550 18.418 19.000 -0.054 0.000 0.810 166 A HN 0.189 nan 8.150 nan 0.000 0.446 167 V N -1.266 118.500 119.914 -0.246 0.000 2.255 167 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 167 V C 2.278 178.006 176.094 -0.610 0.000 1.051 167 V CA 2.367 64.352 62.300 -0.525 0.000 1.018 167 V CB -0.967 30.340 31.823 -0.860 0.000 0.641 167 V HN 0.599 nan 8.190 nan 0.000 0.445 168 F N -0.019 119.754 119.950 -0.296 0.000 2.335 168 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 168 F C 2.185 177.887 175.800 -0.163 0.000 1.091 168 F CA 0.897 58.667 58.000 -0.383 0.000 1.399 168 F CB -0.648 37.717 39.000 -1.058 0.000 1.067 168 F HN 0.154 nan 8.300 nan 0.000 0.520 169 D N -0.087 120.360 120.400 0.078 0.000 2.123 169 D HA -0.144 4.495 4.640 -0.000 0.000 0.196 169 D C 2.258 178.565 176.300 0.011 0.000 0.992 169 D CA 1.908 55.953 54.000 0.076 0.000 0.833 169 D CB -0.739 40.108 40.800 0.078 0.000 0.954 169 D HN 0.158 nan 8.370 nan 0.000 0.455 170 T N 0.498 115.025 114.554 -0.044 0.000 2.737 170 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 170 T C 2.030 176.696 174.700 -0.056 0.000 1.038 170 T CA 1.455 63.521 62.100 -0.057 0.000 1.144 170 T CB -0.406 68.408 68.868 -0.091 0.000 0.866 170 T HN 0.192 nan 8.240 nan 0.000 0.434 171 A N 1.338 124.104 122.820 -0.091 0.000 1.892 171 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 171 A C 2.289 179.865 177.584 -0.013 0.000 1.188 171 A CA 1.615 53.614 52.037 -0.063 0.000 0.631 171 A CB -0.932 18.022 19.000 -0.077 0.000 0.822 171 A HN 0.532 nan 8.150 nan 0.000 0.447 172 I N -0.771 119.808 120.570 0.015 0.000 2.179 172 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 172 I C 2.494 178.621 176.117 0.017 0.000 1.088 172 I CA 1.738 63.056 61.300 0.031 0.000 1.357 172 I CB -0.293 37.741 38.000 0.058 0.000 1.051 172 I HN 0.277 nan 8.210 nan 0.000 0.409 173 K N 0.321 120.728 120.400 0.012 0.000 2.103 173 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 173 K C 2.051 178.652 176.600 0.003 0.000 1.048 173 K CA 1.284 57.575 56.287 0.007 0.000 0.930 173 K CB -0.265 32.238 32.500 0.005 0.000 0.716 173 K HN 0.147 nan 8.250 nan 0.000 0.444 174 V N 0.970 120.882 119.914 -0.003 0.000 2.332 174 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 174 V C 2.220 178.316 176.094 0.002 0.000 1.055 174 V CA 1.588 63.886 62.300 -0.002 0.000 1.038 174 V CB -0.341 31.478 31.823 -0.007 0.000 0.651 174 V HN 0.101 nan 8.190 nan 0.000 0.450 175 V N -0.364 119.551 119.914 0.002 0.000 2.358 175 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 175 V C 2.179 178.279 176.094 0.010 0.000 1.047 175 V CA 1.787 64.090 62.300 0.005 0.000 1.035 175 V CB -0.500 31.326 31.823 0.006 0.000 0.658 175 V HN 0.444 nan 8.190 nan 0.000 0.452 176 L N -1.034 120.196 121.223 0.010 0.000 2.209 176 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 176 L C 1.284 178.160 176.870 0.009 0.000 1.094 176 L CA 0.645 55.492 54.840 0.011 0.000 0.790 176 L CB -0.259 41.805 42.059 0.010 0.000 0.932 176 L HN 0.388 nan 8.230 nan 0.000 0.447 177 Q N 0.277 120.082 119.800 0.008 0.000 2.312 177 Q HA 0.254 4.594 4.340 -0.000 0.000 0.236 177 Q C -2.080 173.925 176.000 0.008 0.000 0.965 177 Q CA -2.048 53.760 55.803 0.007 0.000 0.894 177 Q CB 0.143 28.884 28.738 0.006 0.000 1.225 177 Q HN -0.041 nan 8.270 nan 0.000 0.478 178 P HA -0.006 nan 4.420 nan 0.000 0.266 178 P C -2.166 175.139 177.300 0.008 0.000 1.193 178 P CA -0.569 62.535 63.100 0.008 0.000 0.770 178 P CB -0.219 31.485 31.700 0.007 0.000 0.836 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.106 63.100 0.010 0.000 0.800 179 P CB 0.000 31.706 31.700 0.011 0.000 0.726