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 3hw5_1_D DATA FIRST_RESID -3 DATA SEQUENCE PLGSMEDFVR QCFNPMIVEL AEKAMKEYGE DPKIETNKFA AICTHLEVCF DATA SEQUENCE MYSXXXXXXX XXXXXXXXXX XXXXXXXXRF EIIEGRDRTM AWTVVNSICN DATA SEQUENCE TTGVEKPKFL PDLYDYKENR FIEIGVTRRE VHTYYLEKAN KIKSEKTHIH DATA SEQUENCE IFSFTGEEMA TKADYTLDEE SRARIKTRLF TIRQEMASRG LWDSFRQSER DATA SEQUENCE G 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.304 177.300 0.007 0.000 1.155 -3 P CA 0.000 63.104 63.100 0.006 0.000 0.800 -3 P CB 0.000 31.704 31.700 0.008 0.000 0.726 -2 L N 2.082 123.309 121.223 0.008 0.000 2.377 -2 L HA 0.735 5.074 4.340 -0.001 0.000 0.270 -2 L C 0.470 177.348 176.870 0.013 0.000 0.991 -2 L CA -0.038 54.806 54.840 0.006 0.000 0.851 -2 L CB 1.487 43.547 42.059 0.001 0.000 1.218 -2 L HN 0.713 nan 8.230 nan 0.000 0.420 -1 G N 2.250 111.063 108.800 0.021 0.000 2.562 -1 G HA2 0.473 4.433 3.960 -0.001 0.000 0.275 -1 G HA3 0.473 4.433 3.960 -0.001 0.000 0.275 -1 G C -0.382 174.539 174.900 0.036 0.000 1.196 -1 G CA -0.039 45.083 45.100 0.036 0.000 0.908 -1 G HN 0.775 nan 8.290 nan 0.000 0.524 0 S N 0.411 116.142 115.700 0.052 0.000 2.610 0 S HA 0.241 4.711 4.470 -0.001 0.000 0.273 0 S C 1.503 176.152 174.600 0.081 0.000 1.274 0 S CA -0.260 57.972 58.200 0.053 0.000 1.023 0 S CB 1.467 64.703 63.200 0.060 0.000 0.962 0 S HN 0.559 nan 8.310 nan 0.000 0.523 1 M N 1.362 120.997 119.600 0.059 0.000 2.082 1 M HA -0.150 4.329 4.480 -0.001 0.000 0.258 1 M C 2.011 178.414 176.300 0.173 0.000 1.069 1 M CA 2.263 57.609 55.300 0.076 0.000 1.102 1 M CB -1.116 31.496 32.600 0.021 0.000 1.336 1 M HN 0.986 nan 8.290 nan 0.000 0.404 2 E N -0.470 119.835 120.200 0.176 0.000 2.070 2 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 2 E C 1.504 178.221 176.600 0.194 0.000 1.004 2 E CA 1.926 58.473 56.400 0.245 0.000 0.805 2 E CB -0.263 29.576 29.700 0.231 0.000 0.744 2 E HN 0.559 nan 8.360 nan 0.000 0.451 3 D N -0.142 120.345 120.400 0.144 0.000 2.182 3 D HA -0.170 4.470 4.640 -0.001 0.000 0.201 3 D C 1.641 177.998 176.300 0.096 0.000 0.986 3 D CA 0.818 54.882 54.000 0.106 0.000 0.847 3 D CB -0.444 40.407 40.800 0.084 0.000 0.942 3 D HN 0.263 nan 8.370 nan 0.000 0.467 4 F N 1.386 121.334 119.950 -0.004 0.000 2.102 4 F HA -0.213 4.315 4.527 0.001 0.000 0.298 4 F C 2.135 177.918 175.800 -0.028 0.000 1.105 4 F CA 1.057 59.038 58.000 -0.031 0.000 1.239 4 F CB -0.358 38.611 39.000 -0.052 0.000 0.991 4 F HN -0.208 nan 8.300 nan 0.000 0.474 5 V N 1.492 121.397 119.914 -0.015 0.000 2.287 5 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 5 V C 2.506 178.503 176.094 -0.161 0.000 1.053 5 V CA 2.398 64.609 62.300 -0.149 0.000 1.027 5 V CB -0.787 30.771 31.823 -0.441 0.000 0.646 5 V HN 0.315 nan 8.190 nan 0.000 0.447 6 R N 0.422 120.873 120.500 -0.082 0.000 2.152 6 R HA -0.213 4.127 4.340 -0.001 0.000 0.232 6 R C 2.312 178.569 176.300 -0.072 0.000 1.117 6 R CA 1.645 57.731 56.100 -0.023 0.000 0.981 6 R CB -0.234 30.101 30.300 0.058 0.000 0.870 6 R HN 0.773 nan 8.270 nan 0.000 0.451 7 Q N -0.389 119.321 119.800 -0.150 0.000 2.297 7 Q HA -0.038 4.302 4.340 -0.001 0.000 0.203 7 Q C 2.031 177.849 176.000 -0.303 0.000 0.931 7 Q CA 1.031 56.726 55.803 -0.180 0.000 0.885 7 Q CB -0.655 27.996 28.738 -0.144 0.000 0.991 7 Q HN 0.219 nan 8.270 nan 0.000 0.498 8 C N -0.127 118.854 119.300 -0.532 0.000 2.475 8 C HA 0.363 4.823 4.460 -0.001 0.000 0.279 8 C C 0.217 174.807 174.990 -0.667 0.000 1.322 8 C CA -0.250 58.291 59.018 -0.794 0.000 1.734 8 C CB -0.623 26.183 27.740 -1.558 0.000 2.005 8 C HN 0.437 nan 8.230 nan 0.000 0.495 9 F N 1.583 121.346 119.950 -0.312 0.000 2.470 9 F HA 0.369 4.895 4.527 -0.001 0.000 0.329 9 F C 0.443 176.146 175.800 -0.162 0.000 1.072 9 F CA -0.722 57.151 58.000 -0.211 0.000 0.989 9 F CB 0.253 39.126 39.000 -0.212 0.000 1.193 9 F HN 0.024 nan 8.300 nan 0.000 0.481 10 N N 3.310 122.047 118.700 0.062 0.000 2.458 10 N HA 0.035 4.775 4.740 -0.001 0.000 0.258 10 N C -1.747 173.763 175.510 -0.000 0.000 1.219 10 N CA -1.308 51.739 53.050 -0.004 0.000 0.902 10 N CB 1.160 39.629 38.487 -0.030 0.000 1.076 10 N HN 0.185 nan 8.380 nan 0.000 0.455 11 P HA -0.207 nan 4.420 nan 0.000 0.216 11 P C 1.676 178.966 177.300 -0.016 0.000 1.150 11 P CA 1.293 64.390 63.100 -0.006 0.000 0.843 11 P CB 0.074 31.770 31.700 -0.007 0.000 0.787 12 M N -0.951 118.623 119.600 -0.044 0.000 2.108 12 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 12 M C 1.816 178.058 176.300 -0.097 0.000 1.066 12 M CA 1.972 57.228 55.300 -0.073 0.000 1.107 12 M CB -0.453 32.076 32.600 -0.118 0.000 1.356 12 M HN -0.201 nan 8.290 nan 0.000 0.406 13 I N -0.039 120.463 120.570 -0.113 0.000 2.142 13 I HA -0.226 3.943 4.170 -0.001 0.000 0.240 13 I C 2.482 178.556 176.117 -0.071 0.000 1.078 13 I CA 1.098 62.326 61.300 -0.119 0.000 1.343 13 I CB -1.448 36.500 38.000 -0.087 0.000 1.046 13 I HN 0.186 nan 8.210 nan 0.000 0.405 14 V N 0.920 120.810 119.914 -0.039 0.000 2.282 14 V HA -0.310 3.810 4.120 -0.001 0.000 0.249 14 V C 2.586 178.738 176.094 0.097 0.000 1.057 14 V CA 2.146 64.457 62.300 0.018 0.000 1.032 14 V CB -0.730 31.119 31.823 0.043 0.000 0.645 14 V HN 0.464 nan 8.190 nan 0.000 0.447 15 E N -0.159 120.073 120.200 0.053 0.000 2.077 15 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 15 E C 2.194 178.829 176.600 0.059 0.000 0.989 15 E CA 1.247 57.680 56.400 0.055 0.000 0.800 15 E CB -0.117 29.600 29.700 0.029 0.000 0.746 15 E HN 0.586 nan 8.360 nan 0.000 0.452 16 L N 0.225 121.474 121.223 0.042 0.000 2.141 16 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 16 L C 2.580 179.507 176.870 0.094 0.000 1.094 16 L CA 0.983 55.862 54.840 0.065 0.000 0.763 16 L CB -0.376 41.720 42.059 0.062 0.000 0.908 16 L HN 0.183 nan 8.230 nan 0.000 0.437 17 A N -0.040 122.843 122.820 0.105 0.000 1.898 17 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 17 A C 2.203 179.891 177.584 0.174 0.000 1.181 17 A CA 1.568 53.703 52.037 0.163 0.000 0.620 17 A CB -0.375 18.742 19.000 0.196 0.000 0.819 17 A HN 0.423 nan 8.150 nan 0.000 0.442 18 E N -0.379 119.914 120.200 0.155 0.000 2.047 18 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 18 E C 2.082 178.701 176.600 0.032 0.000 0.987 18 E CA 1.390 57.807 56.400 0.029 0.000 0.799 18 E CB -0.119 29.591 29.700 0.016 0.000 0.752 18 E HN 0.418 nan 8.360 nan 0.000 0.449 19 K N 0.765 121.198 120.400 0.055 0.000 2.044 19 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 19 K C 1.927 178.572 176.600 0.074 0.000 1.049 19 K CA 1.559 57.880 56.287 0.056 0.000 0.927 19 K CB -0.460 32.075 32.500 0.059 0.000 0.713 19 K HN 0.142 nan 8.250 nan 0.000 0.443 20 A N 0.123 123.003 122.820 0.100 0.000 1.933 20 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 20 A C 2.125 179.814 177.584 0.175 0.000 1.175 20 A CA 1.799 53.917 52.037 0.134 0.000 0.628 20 A CB -0.438 18.653 19.000 0.151 0.000 0.814 20 A HN 0.249 nan 8.150 nan 0.000 0.444 21 M N -0.986 118.689 119.600 0.124 0.000 2.156 21 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 21 M C 2.096 178.460 176.300 0.106 0.000 1.067 21 M CA 1.490 56.854 55.300 0.106 0.000 1.131 21 M CB -0.282 32.320 32.600 0.003 0.000 1.368 21 M HN 0.276 nan 8.290 nan 0.000 0.416 22 K N 0.332 120.765 120.400 0.056 0.000 2.103 22 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 22 K C 1.800 178.436 176.600 0.061 0.000 1.048 22 K CA 1.392 57.705 56.287 0.042 0.000 0.930 22 K CB -0.246 32.264 32.500 0.017 0.000 0.716 22 K HN 0.350 nan 8.250 nan 0.000 0.444 23 E N -0.250 119.988 120.200 0.065 0.000 2.273 23 E HA -0.210 4.140 4.350 -0.001 0.000 0.198 23 E C 0.870 177.481 176.600 0.019 0.000 1.002 23 E CA 1.220 57.633 56.400 0.021 0.000 0.828 23 E CB 0.081 29.774 29.700 -0.013 0.000 0.747 23 E HN 0.431 nan 8.360 nan 0.000 0.491 24 Y N -1.695 118.614 120.300 0.015 0.000 2.481 24 Y HA 0.229 4.779 4.550 -0.001 0.000 0.247 24 Y C 1.194 177.097 175.900 0.005 0.000 1.151 24 Y CA 0.048 58.157 58.100 0.015 0.000 1.238 24 Y CB 1.638 40.108 38.460 0.016 0.000 1.179 24 Y HN 0.190 nan 8.280 nan 0.000 0.524 25 G N 1.031 109.924 108.800 0.155 0.000 2.143 25 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.249 25 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.249 25 G C -0.126 174.802 174.900 0.047 0.000 0.981 25 G CA 0.079 45.227 45.100 0.080 0.000 0.665 25 G HN 0.399 nan 8.290 nan 0.000 0.528 26 E N 0.504 120.732 120.200 0.047 0.000 2.301 26 E HA 0.429 4.779 4.350 -0.001 0.000 0.275 26 E C -0.575 175.996 176.600 -0.047 0.000 1.030 26 E CA -0.541 55.852 56.400 -0.012 0.000 0.852 26 E CB 0.999 30.679 29.700 -0.032 0.000 1.060 26 E HN 0.174 nan 8.360 nan 0.000 0.401 27 D N 3.258 123.615 120.400 -0.071 0.000 2.280 27 D HA 0.157 4.797 4.640 -0.001 0.000 0.236 27 D C -1.978 174.210 176.300 -0.186 0.000 1.082 27 D CA -2.431 51.502 54.000 -0.111 0.000 0.834 27 D CB 1.631 42.384 40.800 -0.077 0.000 1.100 27 D HN 0.085 nan 8.370 nan 0.000 0.486 28 P HA -0.064 nan 4.420 nan 0.000 0.223 28 P C 0.593 177.689 177.300 -0.340 0.000 1.144 28 P CA 1.085 63.788 63.100 -0.663 0.000 0.783 28 P CB 0.354 31.287 31.700 -1.278 0.000 0.771 29 K N -1.583 118.704 120.400 -0.188 0.000 2.426 29 K HA 0.164 4.484 4.320 -0.001 0.000 0.193 29 K C 1.489 178.070 176.600 -0.031 0.000 1.028 29 K CA 0.546 56.791 56.287 -0.071 0.000 1.047 29 K CB 0.126 32.593 32.500 -0.055 0.000 0.821 29 K HN 0.222 nan 8.250 nan 0.000 0.513 30 I N -0.176 120.368 120.570 -0.044 0.000 3.565 30 I HA -0.006 4.164 4.170 -0.001 0.000 0.287 30 I C 0.466 176.581 176.117 -0.004 0.000 1.193 30 I CA 0.122 61.410 61.300 -0.019 0.000 1.402 30 I CB 0.568 38.553 38.000 -0.025 0.000 1.284 30 I HN -0.032 nan 8.210 nan 0.000 0.454 31 E N 2.192 122.384 120.200 -0.014 0.000 2.127 31 E HA 0.091 4.441 4.350 -0.001 0.000 0.262 31 E C 0.829 177.472 176.600 0.071 0.000 1.144 31 E CA -0.008 56.399 56.400 0.012 0.000 1.144 31 E CB 0.498 30.190 29.700 -0.013 0.000 1.297 31 E HN 0.399 nan 8.360 nan 0.000 0.469 32 T N -1.229 113.383 114.554 0.097 0.000 3.014 32 T HA -0.037 4.312 4.350 -0.001 0.000 0.263 32 T C 1.390 176.208 174.700 0.196 0.000 1.078 32 T CA 0.362 62.569 62.100 0.178 0.000 1.135 32 T CB 0.167 69.119 68.868 0.139 0.000 0.895 32 T HN 0.077 nan 8.240 nan 0.000 0.480 33 N N 1.698 120.494 118.700 0.160 0.000 2.216 33 N HA -0.013 4.726 4.740 -0.001 0.000 0.183 33 N C 1.773 177.451 175.510 0.280 0.000 1.017 33 N CA 1.139 54.336 53.050 0.245 0.000 0.861 33 N CB -0.245 38.379 38.487 0.229 0.000 0.986 33 N HN 0.565 nan 8.380 nan 0.000 0.428 34 K N 0.305 120.817 120.400 0.186 0.000 2.148 34 K HA -0.039 4.281 4.320 -0.001 0.000 0.204 34 K C 2.017 178.752 176.600 0.224 0.000 1.050 34 K CA 0.512 56.896 56.287 0.163 0.000 0.942 34 K CB -0.195 32.346 32.500 0.068 0.000 0.724 34 K HN 0.104 nan 8.250 nan 0.000 0.446 35 F N 0.930 120.902 119.950 0.037 0.000 2.046 35 F HA -0.295 4.232 4.527 -0.001 0.000 0.297 35 F C 2.160 177.950 175.800 -0.017 0.000 1.123 35 F CA 1.158 59.161 58.000 0.005 0.000 1.199 35 F CB -0.199 38.804 39.000 0.005 0.000 0.972 35 F HN 0.168 nan 8.300 nan 0.000 0.474 36 A N 0.483 123.316 122.820 0.022 0.000 1.892 36 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 36 A C 2.277 179.887 177.584 0.042 0.000 1.188 36 A CA 2.095 54.054 52.037 -0.130 0.000 0.631 36 A CB -1.535 17.270 19.000 -0.325 0.000 0.822 36 A HN 0.555 nan 8.150 nan 0.000 0.447 37 A N -0.400 122.586 122.820 0.278 0.000 1.902 37 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 37 A C 2.131 179.851 177.584 0.228 0.000 1.181 37 A CA 1.532 53.806 52.037 0.394 0.000 0.623 37 A CB -0.582 18.630 19.000 0.353 0.000 0.818 37 A HN 0.515 nan 8.150 nan 0.000 0.443 38 I N -0.739 119.913 120.570 0.137 0.000 2.252 38 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 38 I C 2.437 178.563 176.117 0.016 0.000 1.102 38 I CA 0.913 62.281 61.300 0.112 0.000 1.385 38 I CB -0.416 37.661 38.000 0.129 0.000 1.064 38 I HN 0.370 nan 8.210 nan 0.000 0.414 39 C N 0.319 119.477 119.300 -0.237 0.000 2.429 39 C HA -0.162 4.298 4.460 -0.001 0.000 0.277 39 C C 3.018 177.733 174.990 -0.458 0.000 1.262 39 C CA 1.522 60.165 59.018 -0.625 0.000 1.733 39 C CB -1.137 25.590 27.740 -1.689 0.000 2.010 39 C HN 0.512 nan 8.230 nan 0.000 0.483 40 T N -0.801 113.645 114.554 -0.179 0.000 2.674 40 T HA -0.221 4.129 4.350 -0.001 0.000 0.265 40 T C 1.820 176.630 174.700 0.183 0.000 1.039 40 T CA 1.697 63.936 62.100 0.231 0.000 1.150 40 T CB -0.632 68.539 68.868 0.505 0.000 0.864 40 T HN 0.645 nan 8.240 nan 0.000 0.427 41 H N 0.724 119.860 119.070 0.109 0.000 2.319 41 H HA -0.095 4.460 4.556 -0.000 0.000 0.297 41 H C 2.237 177.626 175.328 0.101 0.000 1.097 41 H CA 1.364 57.474 56.048 0.104 0.000 1.285 41 H CB -0.368 29.467 29.762 0.122 0.000 1.368 41 H HN 0.121 nan 8.280 nan 0.000 0.495 42 L N 1.483 122.801 121.223 0.158 0.000 2.012 42 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 42 L C 2.710 179.695 176.870 0.192 0.000 1.073 42 L CA 1.846 56.794 54.840 0.181 0.000 0.748 42 L CB -1.346 40.809 42.059 0.160 0.000 0.891 42 L HN 0.403 nan 8.230 nan 0.000 0.431 43 E N -0.908 119.358 120.200 0.110 0.000 2.058 43 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 43 E C 2.192 178.843 176.600 0.085 0.000 0.997 43 E CA 1.706 58.180 56.400 0.123 0.000 0.801 43 E CB 0.090 29.907 29.700 0.195 0.000 0.746 43 E HN 0.260 nan 8.360 nan 0.000 0.450 44 V N 0.387 120.297 119.914 -0.007 0.000 2.295 44 V HA -0.358 3.761 4.120 -0.001 0.000 0.246 44 V C 2.560 178.595 176.094 -0.099 0.000 1.049 44 V CA 1.752 63.980 62.300 -0.121 0.000 1.024 44 V CB -0.589 31.109 31.823 -0.208 0.000 0.648 44 V HN 0.565 nan 8.190 nan 0.000 0.447 45 C N -0.525 118.678 119.300 -0.162 0.000 2.398 45 C HA -0.215 4.244 4.460 -0.001 0.000 0.276 45 C C 2.521 177.450 174.990 -0.102 0.000 1.222 45 C CA 1.243 60.150 59.018 -0.185 0.000 1.746 45 C CB -1.364 26.225 27.740 -0.252 0.000 2.039 45 C HN 0.556 nan 8.230 nan 0.000 0.470 46 F N 0.073 119.983 119.950 -0.067 0.000 2.134 46 F HA -0.146 4.381 4.527 0.001 0.000 0.299 46 F C 2.608 178.389 175.800 -0.032 0.000 1.097 46 F CA 1.542 59.525 58.000 -0.029 0.000 1.264 46 F CB -0.483 38.511 39.000 -0.010 0.000 1.001 46 F HN 0.137 nan 8.300 nan 0.000 0.479 47 M N -1.625 118.052 119.600 0.128 0.000 2.117 47 M HA -0.279 4.200 4.480 -0.001 0.000 0.262 47 M C 2.187 178.460 176.300 -0.045 0.000 1.065 47 M CA 1.756 57.067 55.300 0.019 0.000 1.114 47 M CB -0.555 32.017 32.600 -0.047 0.000 1.361 47 M HN 0.208 nan 8.290 nan 0.000 0.408 48 Y N 0.837 121.011 120.300 -0.211 0.000 2.181 48 Y HA -0.147 4.403 4.550 -0.001 0.000 0.288 48 Y C 1.881 177.496 175.900 -0.476 0.000 1.146 48 Y CA 1.186 59.097 58.100 -0.315 0.000 1.164 48 Y CB -0.103 38.160 38.460 -0.328 0.000 0.982 48 Y HN 0.228 nan 8.280 nan 0.000 0.515 76 F N 1.696 121.755 119.950 0.180 0.000 2.522 76 F HA 0.489 5.016 4.527 -0.001 0.000 0.324 76 F C -0.057 175.849 175.800 0.175 0.000 1.077 76 F CA -0.863 57.218 58.000 0.135 0.000 0.944 76 F CB 1.981 41.034 39.000 0.088 0.000 1.175 76 F HN -0.078 nan 8.300 nan 0.000 0.468 77 E N 2.164 122.568 120.200 0.340 0.000 2.191 77 E HA 0.539 4.889 4.350 -0.001 0.000 0.278 77 E C -1.170 175.518 176.600 0.146 0.000 0.972 77 E CA -0.374 56.175 56.400 0.250 0.000 0.804 77 E CB 1.042 30.882 29.700 0.234 0.000 1.110 77 E HN 0.425 nan 8.360 nan 0.000 0.394 78 I N 5.891 126.483 120.570 0.038 0.000 2.331 78 I HA 0.224 4.394 4.170 -0.001 0.000 0.292 78 I C 0.655 176.746 176.117 -0.044 0.000 0.998 78 I CA -0.060 61.187 61.300 -0.088 0.000 1.267 78 I CB 1.033 38.834 38.000 -0.333 0.000 1.386 78 I HN 0.666 nan 8.210 nan 0.000 0.476 79 I N 2.543 123.094 120.570 -0.032 0.000 3.445 79 I HA 0.081 4.250 4.170 -0.001 0.000 0.288 79 I C 1.018 177.110 176.117 -0.042 0.000 1.198 79 I CA 0.132 61.414 61.300 -0.029 0.000 1.417 79 I CB 0.148 38.132 38.000 -0.027 0.000 1.205 79 I HN 0.530 nan 8.210 nan 0.000 0.448 80 E N 1.238 121.419 120.200 -0.031 0.000 2.415 80 E HA 0.228 4.578 4.350 -0.001 0.000 0.262 80 E C 0.931 177.569 176.600 0.064 0.000 1.038 80 E CA 1.069 57.489 56.400 0.033 0.000 0.921 80 E CB 0.546 30.297 29.700 0.084 0.000 0.950 80 E HN 0.396 nan 8.360 nan 0.000 0.438 81 G N 3.622 112.500 108.800 0.129 0.000 2.194 81 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.236 81 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.236 81 G C 0.147 175.128 174.900 0.135 0.000 0.987 81 G CA 0.260 45.476 45.100 0.194 0.000 0.635 81 G HN 0.509 nan 8.290 nan 0.000 0.520 82 R N 1.064 121.611 120.500 0.079 0.000 2.598 82 R HA 0.533 4.872 4.340 -0.001 0.000 0.279 82 R C -0.207 176.118 176.300 0.042 0.000 0.984 82 R CA -0.299 55.836 56.100 0.058 0.000 0.999 82 R CB 0.671 30.991 30.300 0.032 0.000 1.114 82 R HN 0.405 nan 8.270 nan 0.000 0.493 83 D N 0.598 121.023 120.400 0.042 0.000 2.371 83 D HA 0.040 4.679 4.640 -0.001 0.000 0.242 83 D C 0.893 177.208 176.300 0.026 0.000 1.218 83 D CA -0.577 53.441 54.000 0.030 0.000 0.945 83 D CB 0.711 41.530 40.800 0.032 0.000 1.137 83 D HN 0.205 nan 8.370 nan 0.000 0.464 84 R N 0.155 120.671 120.500 0.027 0.000 2.103 84 R HA -0.135 4.205 4.340 -0.001 0.000 0.242 84 R C 1.974 178.371 176.300 0.162 0.000 1.142 84 R CA 1.643 57.790 56.100 0.078 0.000 0.960 84 R CB -0.923 29.433 30.300 0.094 0.000 0.858 84 R HN 0.583 nan 8.270 nan 0.000 0.439 85 T N 1.154 115.780 114.554 0.120 0.000 2.737 85 T HA -0.102 4.248 4.350 -0.001 0.000 0.265 85 T C 1.873 176.646 174.700 0.123 0.000 1.038 85 T CA 1.090 63.269 62.100 0.132 0.000 1.144 85 T CB -0.059 68.854 68.868 0.076 0.000 0.866 85 T HN 0.021 nan 8.240 nan 0.000 0.434 86 M N 1.217 120.864 119.600 0.079 0.000 2.117 86 M HA 0.117 4.597 4.480 -0.001 0.000 0.262 86 M C 2.692 179.020 176.300 0.047 0.000 1.065 86 M CA 1.027 56.365 55.300 0.063 0.000 1.114 86 M CB -1.571 31.060 32.600 0.051 0.000 1.361 86 M HN 0.298 nan 8.290 nan 0.000 0.408 87 A N -1.134 121.688 122.820 0.003 0.000 1.865 87 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 87 A C 2.101 179.599 177.584 -0.143 0.000 1.191 87 A CA 1.679 53.649 52.037 -0.112 0.000 0.623 87 A CB -1.346 17.521 19.000 -0.222 0.000 0.826 87 A HN 0.632 nan 8.150 nan 0.000 0.444 88 W N -0.138 121.159 121.300 -0.005 0.000 2.402 88 W HA -0.094 4.566 4.660 -0.000 0.000 0.286 88 W C 2.915 179.431 176.519 -0.006 0.000 1.221 88 W CA 1.614 58.948 57.345 -0.019 0.000 1.257 88 W CB -0.379 29.062 29.460 -0.031 0.000 1.120 88 W HN 0.451 nan 8.180 nan 0.000 0.551 89 T N -1.257 113.422 114.554 0.209 0.000 2.788 89 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 89 T C 1.864 176.628 174.700 0.107 0.000 1.044 89 T CA 1.686 63.869 62.100 0.138 0.000 1.139 89 T CB -0.672 68.254 68.868 0.097 0.000 0.867 89 T HN 0.002 nan 8.240 nan 0.000 0.454 90 V N 0.793 120.758 119.914 0.086 0.000 2.358 90 V HA -0.059 4.061 4.120 -0.001 0.000 0.246 90 V C 2.664 178.812 176.094 0.091 0.000 1.047 90 V CA 1.962 64.308 62.300 0.077 0.000 1.035 90 V CB -0.582 31.279 31.823 0.063 0.000 0.658 90 V HN 0.487 nan 8.190 nan 0.000 0.452 91 V N 0.838 120.800 119.914 0.081 0.000 2.295 91 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 91 V C 2.223 178.416 176.094 0.165 0.000 1.049 91 V CA 2.840 65.207 62.300 0.112 0.000 1.024 91 V CB -1.123 30.658 31.823 -0.071 0.000 0.648 91 V HN 0.670 nan 8.190 nan 0.000 0.447 92 N N 0.372 119.180 118.700 0.181 0.000 2.166 92 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 92 N C 2.031 177.596 175.510 0.091 0.000 1.019 92 N CA 1.513 54.648 53.050 0.141 0.000 0.856 92 N CB -0.177 38.386 38.487 0.128 0.000 0.993 92 N HN 0.624 nan 8.380 nan 0.000 0.426 93 S N 0.956 116.704 115.700 0.081 0.000 2.368 93 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 93 S C 1.933 176.554 174.600 0.035 0.000 1.030 93 S CA 0.739 58.973 58.200 0.056 0.000 0.999 93 S CB -0.693 62.542 63.200 0.058 0.000 0.844 93 S HN 0.239 nan 8.310 nan 0.000 0.459 94 I N 1.572 122.148 120.570 0.011 0.000 2.151 94 I HA -0.239 3.931 4.170 -0.001 0.000 0.243 94 I C 2.682 178.744 176.117 -0.091 0.000 1.080 94 I CA 1.312 62.539 61.300 -0.121 0.000 1.339 94 I CB -0.763 37.013 38.000 -0.373 0.000 1.039 94 I HN 0.414 nan 8.210 nan 0.000 0.409 95 C N 1.430 120.744 119.300 0.025 0.000 2.425 95 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 95 C C 2.522 177.533 174.990 0.034 0.000 1.280 95 C CA 1.148 60.202 59.018 0.059 0.000 1.744 95 C CB -1.535 26.276 27.740 0.119 0.000 1.989 95 C HN 0.604 nan 8.230 nan 0.000 0.491 96 N N 0.378 119.098 118.700 0.034 0.000 2.409 96 N HA -0.082 4.658 4.740 -0.001 0.000 0.179 96 N C 1.296 176.819 175.510 0.022 0.000 1.032 96 N CA 1.414 54.480 53.050 0.028 0.000 0.898 96 N CB -0.525 37.978 38.487 0.027 0.000 0.971 96 N HN 0.485 nan 8.380 nan 0.000 0.441 97 T N 0.674 115.239 114.554 0.018 0.000 2.901 97 T HA -0.057 4.293 4.350 -0.001 0.000 0.252 97 T C 2.287 177.002 174.700 0.025 0.000 1.035 97 T CA 1.699 63.812 62.100 0.022 0.000 1.142 97 T CB -0.211 68.674 68.868 0.030 0.000 0.869 97 T HN 0.510 nan 8.240 nan 0.000 0.442 98 T N -1.228 113.334 114.554 0.013 0.000 3.057 98 T HA 0.382 4.732 4.350 -0.001 0.000 0.254 98 T C 1.914 176.631 174.700 0.029 0.000 1.094 98 T CA 1.030 63.148 62.100 0.030 0.000 1.088 98 T CB -0.057 68.822 68.868 0.018 0.000 0.934 98 T HN 0.516 nan 8.240 nan 0.000 0.497 99 G N 0.735 109.548 108.800 0.022 0.000 2.225 99 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 99 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 99 G C 0.192 175.123 174.900 0.051 0.000 0.988 99 G CA 0.030 45.151 45.100 0.035 0.000 0.625 99 G HN 0.691 nan 8.290 nan 0.000 0.527 100 V N 1.226 121.172 119.914 0.054 0.000 3.096 100 V HA 0.283 4.403 4.120 -0.001 0.000 0.306 100 V C 1.234 177.414 176.094 0.143 0.000 1.088 100 V CA 0.234 62.594 62.300 0.101 0.000 1.129 100 V CB 1.503 33.392 31.823 0.110 0.000 1.014 100 V HN 0.494 nan 8.190 nan 0.000 0.486 101 E N 2.620 122.914 120.200 0.155 0.000 2.465 101 E HA -0.010 4.339 4.350 -0.001 0.000 0.260 101 E C 0.147 176.856 176.600 0.182 0.000 0.980 101 E CA -0.070 56.414 56.400 0.139 0.000 0.927 101 E CB 0.376 30.147 29.700 0.118 0.000 0.934 101 E HN 0.490 nan 8.360 nan 0.000 0.459 102 K N 5.937 126.407 120.400 0.116 0.000 2.368 102 K HA 0.168 4.488 4.320 -0.001 0.000 0.282 102 K C -2.102 174.522 176.600 0.040 0.000 1.035 102 K CA -1.476 54.867 56.287 0.093 0.000 0.973 102 K CB 0.579 33.123 32.500 0.072 0.000 0.957 102 K HN 0.371 nan 8.250 nan 0.000 0.474 103 P HA 0.123 nan 4.420 nan 0.000 0.276 103 P C -0.210 177.091 177.300 0.003 0.000 1.244 103 P CA -0.439 62.622 63.100 -0.065 0.000 0.801 103 P CB 0.973 32.520 31.700 -0.256 0.000 1.006 104 K N 0.197 120.534 120.400 -0.105 0.000 2.186 104 K HA 0.101 4.420 4.320 -0.001 0.000 0.202 104 K C 0.417 176.747 176.600 -0.452 0.000 1.052 104 K CA 1.049 57.128 56.287 -0.346 0.000 0.965 104 K CB -0.134 32.019 32.500 -0.579 0.000 0.746 104 K HN 0.450 nan 8.250 nan 0.000 0.457 105 F N 0.648 120.656 119.950 0.096 0.000 2.508 105 F HA 0.346 4.872 4.527 -0.001 0.000 0.325 105 F C 0.482 176.201 175.800 -0.135 0.000 1.090 105 F CA -1.096 56.941 58.000 0.061 0.000 0.945 105 F CB 0.813 39.815 39.000 0.002 0.000 1.156 105 F HN -0.279 nan 8.300 nan 0.000 0.463 106 L N 5.383 126.532 121.223 -0.123 0.000 2.628 106 L HA 0.051 4.390 4.340 -0.001 0.000 0.274 106 L C -1.693 175.041 176.870 -0.227 0.000 1.209 106 L CA -1.137 53.410 54.840 -0.489 0.000 0.930 106 L CB -0.024 41.716 42.059 -0.532 0.000 1.183 106 L HN 0.406 nan 8.230 nan 0.000 0.492 107 P HA 0.183 nan 4.420 nan 0.000 0.302 107 P C -0.453 176.819 177.300 -0.047 0.000 1.307 107 P CA -0.422 62.617 63.100 -0.103 0.000 0.754 107 P CB 1.324 32.975 31.700 -0.081 0.000 1.298 108 D N -1.429 118.985 120.400 0.022 0.000 2.323 108 D HA 0.229 4.868 4.640 -0.001 0.000 0.218 108 D C 0.609 176.913 176.300 0.006 0.000 0.973 108 D CA 0.928 54.937 54.000 0.016 0.000 0.890 108 D CB 0.380 41.190 40.800 0.015 0.000 1.011 108 D HN 0.234 nan 8.370 nan 0.000 0.499 109 L N -0.888 120.377 121.223 0.070 0.000 2.409 109 L HA 0.412 4.752 4.340 -0.001 0.000 0.255 109 L C -1.416 175.622 176.870 0.281 0.000 1.027 109 L CA -1.200 53.707 54.840 0.112 0.000 0.834 109 L CB 2.423 44.484 42.059 0.003 0.000 1.426 109 L HN -0.181 nan 8.230 nan 0.000 0.411 110 Y N 0.531 120.875 120.300 0.074 0.000 2.376 110 Y HA 0.418 4.967 4.550 -0.001 0.000 0.340 110 Y C -0.995 174.797 175.900 -0.180 0.000 0.965 110 Y CA -0.743 57.241 58.100 -0.193 0.000 1.078 110 Y CB 1.702 39.843 38.460 -0.531 0.000 1.193 110 Y HN 0.459 nan 8.280 nan 0.000 0.452 111 D N 4.501 124.363 120.400 -0.896 0.000 2.373 111 D HA 0.098 4.737 4.640 -0.001 0.000 0.227 111 D C -0.173 175.534 176.300 -0.989 0.000 1.091 111 D CA -0.041 53.551 54.000 -0.680 0.000 0.840 111 D CB 0.563 41.155 40.800 -0.346 0.000 1.060 111 D HN 0.655 nan 8.370 nan 0.000 0.502 112 Y N 2.483 122.485 120.300 -0.497 0.000 2.571 112 Y HA -0.024 4.526 4.550 -0.001 0.000 0.294 112 Y C 2.303 178.059 175.900 -0.241 0.000 1.141 112 Y CA 0.536 58.495 58.100 -0.235 0.000 1.308 112 Y CB 0.253 38.669 38.460 -0.074 0.000 1.002 112 Y HN 0.334 nan 8.280 nan 0.000 0.551 113 K N 0.462 120.743 120.400 -0.199 0.000 2.099 113 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 113 K C 1.074 177.582 176.600 -0.154 0.000 1.047 113 K CA 1.060 57.253 56.287 -0.156 0.000 0.963 113 K CB 0.195 32.582 32.500 -0.189 0.000 0.759 113 K HN 0.189 nan 8.250 nan 0.000 0.451 114 E N 1.168 121.238 120.200 -0.216 0.000 2.489 114 E HA -0.022 4.327 4.350 -0.001 0.000 0.193 114 E C -0.516 175.959 176.600 -0.209 0.000 1.057 114 E CA -0.066 56.224 56.400 -0.184 0.000 0.866 114 E CB -0.472 29.114 29.700 -0.191 0.000 0.916 114 E HN 0.286 nan 8.360 nan 0.000 0.500 115 N N 1.933 120.460 118.700 -0.289 0.000 2.666 115 N HA -0.247 4.492 4.740 -0.001 0.000 0.274 115 N C -0.828 174.480 175.510 -0.336 0.000 1.043 115 N CA 0.903 53.766 53.050 -0.312 0.000 0.782 115 N CB -0.749 37.725 38.487 -0.022 0.000 0.912 115 N HN 0.321 nan 8.380 nan 0.000 0.556 116 R N -0.873 119.204 120.500 -0.703 0.000 2.634 116 R HA 0.447 4.787 4.340 -0.001 0.000 0.263 116 R C -1.296 174.732 176.300 -0.454 0.000 1.060 116 R CA -0.937 54.980 56.100 -0.305 0.000 0.898 116 R CB 0.589 30.825 30.300 -0.107 0.000 1.253 116 R HN -0.079 nan 8.270 nan 0.000 0.461 117 F N 1.777 121.791 119.950 0.107 0.000 2.450 117 F HA 0.409 4.936 4.527 -0.001 0.000 0.339 117 F C 0.628 176.471 175.800 0.070 0.000 1.146 117 F CA -0.042 58.043 58.000 0.143 0.000 1.267 117 F CB 0.816 39.915 39.000 0.166 0.000 1.178 117 F HN 0.244 nan 8.300 nan 0.000 0.585 118 I N 1.509 122.239 120.570 0.267 0.000 2.498 118 I HA 0.238 4.407 4.170 -0.001 0.000 0.290 118 I C -0.875 175.291 176.117 0.082 0.000 1.032 118 I CA -0.890 60.499 61.300 0.147 0.000 1.073 118 I CB 2.120 40.148 38.000 0.048 0.000 1.251 118 I HN 0.425 nan 8.210 nan 0.000 0.426 119 E N 6.818 127.051 120.200 0.055 0.000 2.156 119 E HA 0.449 4.798 4.350 -0.001 0.000 0.279 119 E C -1.288 175.322 176.600 0.016 0.000 0.965 119 E CA -0.392 56.018 56.400 0.016 0.000 0.789 119 E CB 0.905 30.588 29.700 -0.028 0.000 1.098 119 E HN 0.286 nan 8.360 nan 0.000 0.397 120 I N 3.983 124.585 120.570 0.052 0.000 2.377 120 I HA 0.526 4.695 4.170 -0.001 0.000 0.293 120 I C 0.617 176.901 176.117 0.279 0.000 0.987 120 I CA -0.464 60.884 61.300 0.080 0.000 1.185 120 I CB 1.073 39.013 38.000 -0.101 0.000 1.341 120 I HN 0.621 nan 8.210 nan 0.000 0.455 121 G N 5.247 114.232 108.800 0.309 0.000 2.481 121 G HA2 0.642 4.601 3.960 -0.001 0.000 0.315 121 G HA3 0.642 4.601 3.960 -0.001 0.000 0.315 121 G C -1.375 173.859 174.900 0.557 0.000 1.231 121 G CA -0.371 45.032 45.100 0.504 0.000 0.968 121 G HN 0.301 nan 8.290 nan 0.000 0.482 122 V N 0.517 120.747 119.914 0.527 0.000 2.487 122 V HA 0.678 4.798 4.120 -0.001 0.000 0.298 122 V C 0.047 176.214 176.094 0.121 0.000 1.028 122 V CA -0.600 61.873 62.300 0.289 0.000 0.860 122 V CB 1.615 33.543 31.823 0.175 0.000 0.991 122 V HN 0.841 nan 8.190 nan 0.000 0.427 123 T N 4.048 118.657 114.554 0.092 0.000 2.887 123 T HA 0.410 4.760 4.350 -0.001 0.000 0.288 123 T C 0.876 175.745 174.700 0.281 0.000 1.021 123 T CA -0.743 61.317 62.100 -0.067 0.000 1.000 123 T CB 1.245 69.996 68.868 -0.195 0.000 1.034 123 T HN 0.780 nan 8.240 nan 0.000 0.467 124 R N 3.118 123.706 120.500 0.146 0.000 2.310 124 R HA 0.293 4.633 4.340 -0.001 0.000 0.202 124 R C 0.745 177.103 176.300 0.097 0.000 0.933 124 R CA -0.285 55.922 56.100 0.179 0.000 1.054 124 R CB 0.339 30.401 30.300 -0.397 0.000 0.985 124 R HN 0.402 nan 8.270 nan 0.000 0.489 125 R N 0.919 121.446 120.500 0.044 0.000 2.936 125 R HA 0.305 4.645 4.340 -0.001 0.000 0.218 125 R C -0.252 176.118 176.300 0.117 0.000 1.528 125 R CA -0.947 55.180 56.100 0.046 0.000 1.005 125 R CB 0.255 30.549 30.300 -0.010 0.000 2.099 125 R HN 0.014 nan 8.270 nan 0.000 0.527 126 E N 1.879 122.148 120.200 0.114 0.000 2.301 126 E HA 0.040 4.390 4.350 -0.001 0.000 0.275 126 E C 1.319 178.031 176.600 0.186 0.000 1.030 126 E CA -0.036 56.451 56.400 0.146 0.000 0.852 126 E CB 1.551 31.329 29.700 0.130 0.000 1.060 126 E HN 0.459 nan 8.360 nan 0.000 0.401 127 V N 0.609 120.645 119.914 0.204 0.000 2.407 127 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 127 V C 2.059 178.330 176.094 0.296 0.000 1.055 127 V CA 1.771 64.219 62.300 0.247 0.000 1.049 127 V CB -0.735 31.205 31.823 0.195 0.000 0.662 127 V HN 0.654 nan 8.190 nan 0.000 0.455 128 H N 1.590 120.734 119.070 0.122 0.000 2.387 128 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 128 H C 2.289 177.715 175.328 0.163 0.000 1.090 128 H CA 2.232 58.344 56.048 0.108 0.000 1.332 128 H CB -0.752 29.033 29.762 0.038 0.000 1.386 128 H HN 0.525 nan 8.280 nan 0.000 0.516 129 T N -0.184 114.463 114.554 0.154 0.000 2.684 129 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 129 T C 1.702 176.499 174.700 0.162 0.000 1.036 129 T CA 1.630 63.783 62.100 0.088 0.000 1.148 129 T CB -0.700 68.224 68.868 0.093 0.000 0.863 129 T HN 0.342 nan 8.240 nan 0.000 0.436 130 Y N 0.632 120.974 120.300 0.070 0.000 2.200 130 Y HA -0.119 4.431 4.550 -0.001 0.000 0.290 130 Y C 2.264 178.196 175.900 0.055 0.000 1.137 130 Y CA 0.462 58.595 58.100 0.056 0.000 1.163 130 Y CB -0.839 37.672 38.460 0.086 0.000 0.988 130 Y HN 0.314 nan 8.280 nan 0.000 0.518 131 Y N -0.030 120.297 120.300 0.045 0.000 2.114 131 Y HA -0.338 4.212 4.550 -0.001 0.000 0.282 131 Y C 2.181 178.018 175.900 -0.105 0.000 1.165 131 Y CA 2.275 60.346 58.100 -0.048 0.000 1.148 131 Y CB -0.612 37.880 38.460 0.055 0.000 0.972 131 Y HN 0.121 nan 8.280 nan 0.000 0.504 132 L N -0.075 121.184 121.223 0.058 0.000 2.056 132 L HA -0.210 4.130 4.340 -0.001 0.000 0.207 132 L C 2.520 179.297 176.870 -0.155 0.000 1.078 132 L CA 1.624 56.430 54.840 -0.057 0.000 0.749 132 L CB -0.665 41.326 42.059 -0.113 0.000 0.901 132 L HN 0.273 nan 8.230 nan 0.000 0.433 133 E N 0.076 120.198 120.200 -0.131 0.000 2.108 133 E HA -0.284 4.066 4.350 -0.001 0.000 0.203 133 E C 2.210 178.657 176.600 -0.255 0.000 1.022 133 E CA 1.502 57.810 56.400 -0.152 0.000 0.823 133 E CB 0.091 29.732 29.700 -0.099 0.000 0.744 133 E HN 0.286 nan 8.360 nan 0.000 0.456 134 K N -0.304 119.863 120.400 -0.388 0.000 2.057 134 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 134 K C 1.999 178.380 176.600 -0.365 0.000 1.050 134 K CA 0.991 57.020 56.287 -0.430 0.000 0.935 134 K CB -0.335 31.844 32.500 -0.534 0.000 0.715 134 K HN 0.099 nan 8.250 nan 0.000 0.439 135 A N 1.918 124.480 122.820 -0.431 0.000 2.067 135 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 135 A C 2.024 179.503 177.584 -0.176 0.000 1.158 135 A CA 1.240 53.080 52.037 -0.330 0.000 0.661 135 A CB -0.404 18.371 19.000 -0.376 0.000 0.801 135 A HN 0.300 nan 8.150 nan 0.000 0.452 136 N N -0.183 118.417 118.700 -0.166 0.000 2.092 136 N HA -0.139 4.601 4.740 -0.001 0.000 0.189 136 N C 1.898 177.350 175.510 -0.097 0.000 1.040 136 N CA 1.555 54.541 53.050 -0.107 0.000 0.845 136 N CB -0.168 38.255 38.487 -0.106 0.000 1.017 136 N HN 0.586 nan 8.380 nan 0.000 0.426 137 K N 1.445 121.751 120.400 -0.156 0.000 1.991 137 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 137 K C 2.245 178.751 176.600 -0.156 0.000 1.045 137 K CA 1.018 57.185 56.287 -0.200 0.000 0.937 137 K CB -0.302 32.005 32.500 -0.322 0.000 0.720 137 K HN 0.279 nan 8.250 nan 0.000 0.438 138 I N -0.854 119.612 120.570 -0.173 0.000 3.083 138 I HA -0.044 4.126 4.170 -0.001 0.000 0.273 138 I C -0.137 176.073 176.117 0.155 0.000 1.297 138 I CA 0.597 61.914 61.300 0.028 0.000 1.452 138 I CB -0.348 37.651 38.000 -0.002 0.000 1.078 138 I HN 0.107 nan 8.210 nan 0.000 0.484 139 K N 2.152 122.585 120.400 0.055 0.000 3.356 139 K HA -0.205 4.115 4.320 -0.001 0.000 0.270 139 K C 0.891 177.524 176.600 0.056 0.000 0.901 139 K CA 0.624 56.943 56.287 0.053 0.000 0.688 139 K CB -1.199 31.352 32.500 0.086 0.000 1.460 139 K HN 0.892 nan 8.250 nan 0.000 0.458 140 S N 0.199 115.915 115.700 0.026 0.000 2.459 140 S HA 0.081 4.551 4.470 -0.001 0.000 0.231 140 S C 1.112 175.734 174.600 0.037 0.000 1.353 140 S CA 0.744 58.965 58.200 0.035 0.000 0.988 140 S CB 0.545 63.746 63.200 0.002 0.000 0.860 140 S HN 0.630 nan 8.310 nan 0.000 0.494 141 E N -1.282 118.943 120.200 0.042 0.000 1.216 141 E HA -0.070 4.279 4.350 -0.001 0.000 0.213 141 E C 0.585 177.225 176.600 0.067 0.000 1.056 141 E CA 0.276 56.704 56.400 0.047 0.000 1.039 141 E CB -1.069 28.660 29.700 0.049 0.000 4.770 141 E HN 0.553 nan 8.360 nan 0.000 0.649 142 K N 0.713 121.167 120.400 0.091 0.000 2.521 142 K HA 0.271 4.590 4.320 -0.001 0.000 0.213 142 K C -0.504 176.198 176.600 0.170 0.000 1.223 142 K CA 0.652 57.014 56.287 0.125 0.000 1.013 142 K CB 1.540 34.117 32.500 0.129 0.000 1.017 142 K HN 0.037 nan 8.250 nan 0.000 0.591 143 T N 1.191 115.839 114.554 0.156 0.000 2.739 143 T HA 0.092 4.442 4.350 -0.001 0.000 0.298 143 T C -0.613 174.169 174.700 0.136 0.000 0.929 143 T CA -0.154 62.054 62.100 0.181 0.000 1.014 143 T CB 0.111 69.063 68.868 0.139 0.000 0.914 143 T HN 0.134 nan 8.240 nan 0.000 0.509 144 H N 2.974 122.087 119.070 0.072 0.000 2.815 144 H HA 0.373 4.928 4.556 -0.001 0.000 0.350 144 H C -0.040 175.311 175.328 0.039 0.000 1.080 144 H CA 0.143 56.222 56.048 0.052 0.000 1.433 144 H CB 0.340 30.136 29.762 0.057 0.000 1.432 144 H HN 0.515 nan 8.280 nan 0.000 0.592 145 I N 3.741 124.240 120.570 -0.118 0.000 2.530 145 I HA 0.235 4.405 4.170 -0.001 0.000 0.297 145 I C -0.623 175.551 176.117 0.095 0.000 1.011 145 I CA -0.504 60.775 61.300 -0.035 0.000 1.107 145 I CB 1.648 39.509 38.000 -0.231 0.000 1.285 145 I HN 0.658 nan 8.210 nan 0.000 0.436 146 H N 5.889 124.977 119.070 0.029 0.000 3.018 146 H HA 0.493 5.049 4.556 -0.000 0.000 0.334 146 H C -1.344 173.965 175.328 -0.031 0.000 0.983 146 H CA -0.773 55.273 56.048 -0.002 0.000 1.363 146 H CB 1.151 30.953 29.762 0.065 0.000 1.668 146 H HN 0.317 nan 8.280 nan 0.000 0.513 147 I N 5.542 126.234 120.570 0.203 0.000 2.460 147 I HA 0.269 4.439 4.170 -0.001 0.000 0.298 147 I C -0.526 175.616 176.117 0.043 0.000 0.989 147 I CA -0.482 60.953 61.300 0.225 0.000 1.173 147 I CB 0.832 39.009 38.000 0.295 0.000 1.338 147 I HN 0.496 nan 8.210 nan 0.000 0.456 148 F N 2.743 122.853 119.950 0.266 0.000 2.546 148 F HA 0.499 5.026 4.527 0.000 0.000 0.320 148 F C 0.682 176.554 175.800 0.120 0.000 1.076 148 F CA -0.518 57.587 58.000 0.175 0.000 0.928 148 F CB 2.106 41.155 39.000 0.081 0.000 1.189 148 F HN 0.490 nan 8.300 nan 0.000 0.465 149 S N 0.742 116.624 115.700 0.304 0.000 2.747 149 S HA 0.517 4.987 4.470 -0.001 0.000 0.300 149 S C 0.116 174.824 174.600 0.180 0.000 1.121 149 S CA -0.570 57.778 58.200 0.247 0.000 0.995 149 S CB 0.912 64.277 63.200 0.275 0.000 1.113 149 S HN 0.469 nan 8.310 nan 0.000 0.547 150 F N 0.757 120.864 119.950 0.262 0.000 2.710 150 F HA 0.102 4.628 4.527 -0.001 0.000 0.298 150 F C 2.569 178.435 175.800 0.109 0.000 1.137 150 F CA 0.777 58.892 58.000 0.191 0.000 1.444 150 F CB -0.308 38.818 39.000 0.210 0.000 1.111 150 F HN 0.782 nan 8.300 nan 0.000 0.580 151 T N -3.604 111.136 114.554 0.311 0.000 3.129 151 T HA 0.380 4.729 4.350 -0.001 0.000 0.251 151 T C 1.824 176.665 174.700 0.235 0.000 1.117 151 T CA 0.643 62.886 62.100 0.239 0.000 1.034 151 T CB 0.078 69.063 68.868 0.195 0.000 0.968 151 T HN 0.394 nan 8.240 nan 0.000 0.526 152 G N 1.554 110.492 108.800 0.230 0.000 2.195 152 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.224 152 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.224 152 G C -0.176 174.827 174.900 0.173 0.000 0.990 152 G CA -0.142 45.067 45.100 0.182 0.000 0.639 152 G HN 0.739 nan 8.290 nan 0.000 0.514 153 E N 1.062 121.368 120.200 0.177 0.000 2.371 153 E HA 0.596 4.945 4.350 -0.001 0.000 0.257 153 E C 0.327 177.035 176.600 0.180 0.000 1.134 153 E CA -0.107 56.384 56.400 0.151 0.000 0.919 153 E CB 0.678 30.456 29.700 0.129 0.000 1.025 153 E HN 0.723 nan 8.360 nan 0.000 0.438 154 E N 1.077 121.355 120.200 0.129 0.000 2.413 154 E HA 0.570 4.920 4.350 -0.001 0.000 0.277 154 E C -1.258 175.374 176.600 0.052 0.000 0.958 154 E CA -1.055 55.391 56.400 0.076 0.000 0.779 154 E CB 1.842 31.577 29.700 0.058 0.000 1.278 154 E HN 0.498 nan 8.360 nan 0.000 0.456 155 M N 1.378 120.961 119.600 -0.028 0.000 2.371 155 M HA 0.683 5.162 4.480 -0.001 0.000 0.287 155 M C -2.163 173.950 176.300 -0.311 0.000 1.149 155 M CA -0.435 54.772 55.300 -0.154 0.000 0.929 155 M CB 2.359 34.857 32.600 -0.171 0.000 1.683 155 M HN 0.860 nan 8.290 nan 0.000 0.470 156 A N 2.059 124.540 122.820 -0.565 0.000 2.454 156 A HA 0.767 5.087 4.320 -0.001 0.000 0.302 156 A C -0.571 176.712 177.584 -0.501 0.000 1.079 156 A CA -0.634 51.053 52.037 -0.583 0.000 0.731 156 A CB 1.377 19.809 19.000 -0.946 0.000 1.299 156 A HN 0.719 nan 8.150 nan 0.000 0.413 157 T N 2.330 116.675 114.554 -0.349 0.000 2.819 157 T HA 0.101 4.451 4.350 -0.001 0.000 0.282 157 T C 0.457 174.970 174.700 -0.313 0.000 1.013 157 T CA 1.428 63.313 62.100 -0.359 0.000 1.159 157 T CB -0.423 68.005 68.868 -0.734 0.000 1.007 157 T HN 0.716 nan 8.240 nan 0.000 0.514 158 K N 1.790 122.062 120.400 -0.213 0.000 3.088 158 K HA -0.236 4.084 4.320 -0.001 0.000 0.273 158 K C 0.753 177.252 176.600 -0.168 0.000 1.111 158 K CA 0.448 56.655 56.287 -0.133 0.000 0.803 158 K CB -1.963 30.514 32.500 -0.038 0.000 1.226 158 K HN 1.093 nan 8.250 nan 0.000 0.485 159 A N 0.330 122.965 122.820 -0.310 0.000 2.748 159 A HA -0.239 4.081 4.320 -0.001 0.000 0.297 159 A C -0.039 177.311 177.584 -0.390 0.000 1.508 159 A CA 1.463 53.259 52.037 -0.403 0.000 0.799 159 A CB -1.050 17.881 19.000 -0.115 0.000 1.011 159 A HN 0.540 nan 8.150 nan 0.000 0.500 160 D N -1.408 118.778 120.400 -0.356 0.000 2.441 160 D HA 0.555 5.195 4.640 -0.001 0.000 0.231 160 D C 0.305 176.488 176.300 -0.196 0.000 1.073 160 D CA -0.524 53.400 54.000 -0.128 0.000 0.850 160 D CB 0.249 41.084 40.800 0.059 0.000 1.062 160 D HN 0.291 nan 8.370 nan 0.000 0.524 161 Y N 2.555 122.885 120.300 0.050 0.000 2.490 161 Y HA 0.046 4.596 4.550 -0.001 0.000 0.281 161 Y C 2.003 178.044 175.900 0.235 0.000 1.174 161 Y CA 0.312 58.453 58.100 0.069 0.000 1.295 161 Y CB 0.238 38.743 38.460 0.074 0.000 1.062 161 Y HN 0.468 nan 8.280 nan 0.000 0.522 162 T N -0.492 114.210 114.554 0.247 0.000 12.532 162 T HA -0.316 4.034 4.350 -0.001 0.000 0.419 162 T C 0.367 175.186 174.700 0.200 0.000 1.444 162 T CA 1.725 63.954 62.100 0.215 0.000 2.384 162 T CB -1.357 67.718 68.868 0.346 0.000 2.842 162 T HN 0.159 nan 8.240 nan 0.000 0.787 163 L N 2.747 124.075 121.223 0.176 0.000 2.399 163 L HA 0.506 4.846 4.340 -0.001 0.000 0.265 163 L C 0.695 177.616 176.870 0.085 0.000 1.089 163 L CA -0.974 53.899 54.840 0.055 0.000 0.802 163 L CB 0.556 42.520 42.059 -0.157 0.000 1.180 163 L HN 0.505 nan 8.230 nan 0.000 0.454 164 D N -0.191 120.234 120.400 0.042 0.000 2.377 164 D HA -0.010 4.630 4.640 -0.001 0.000 0.245 164 D C 0.667 176.976 176.300 0.015 0.000 1.196 164 D CA -0.375 53.643 54.000 0.031 0.000 0.962 164 D CB 0.644 41.455 40.800 0.018 0.000 1.127 164 D HN 0.375 nan 8.370 nan 0.000 0.471 165 E N -0.021 120.177 120.200 -0.003 0.000 2.153 165 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 165 E C 1.524 178.115 176.600 -0.014 0.000 0.988 165 E CA 1.032 57.421 56.400 -0.018 0.000 0.811 165 E CB -0.076 29.600 29.700 -0.039 0.000 0.746 165 E HN 0.783 nan 8.360 nan 0.000 0.466 166 E N 0.620 120.811 120.200 -0.015 0.000 2.072 166 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 166 E C 2.015 178.600 176.600 -0.026 0.000 0.982 166 E CA 1.047 57.435 56.400 -0.020 0.000 0.803 166 E CB 0.197 29.887 29.700 -0.017 0.000 0.755 166 E HN 0.004 nan 8.360 nan 0.000 0.453 167 S N 0.508 116.189 115.700 -0.031 0.000 2.355 167 S HA -0.107 4.363 4.470 -0.001 0.000 0.222 167 S C 1.868 176.425 174.600 -0.071 0.000 1.031 167 S CA 0.994 59.156 58.200 -0.064 0.000 0.993 167 S CB -0.213 62.933 63.200 -0.091 0.000 0.859 167 S HN 0.271 nan 8.310 nan 0.000 0.453 168 R N 1.268 121.760 120.500 -0.012 0.000 2.096 168 R HA 0.008 4.348 4.340 -0.001 0.000 0.235 168 R C 2.567 178.897 176.300 0.051 0.000 1.127 168 R CA 1.175 57.325 56.100 0.082 0.000 0.968 168 R CB -0.520 29.904 30.300 0.207 0.000 0.861 168 R HN 0.414 nan 8.270 nan 0.000 0.440 169 A N 1.160 123.987 122.820 0.012 0.000 1.933 169 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 169 A C 2.102 179.668 177.584 -0.029 0.000 1.175 169 A CA 1.105 53.138 52.037 -0.007 0.000 0.628 169 A CB -0.357 18.629 19.000 -0.023 0.000 0.814 169 A HN 0.192 nan 8.150 nan 0.000 0.444 170 R N -0.765 119.707 120.500 -0.046 0.000 2.075 170 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 170 R C 1.998 178.247 176.300 -0.084 0.000 1.126 170 R CA 1.540 57.606 56.100 -0.056 0.000 0.963 170 R CB -0.398 29.868 30.300 -0.057 0.000 0.858 170 R HN 0.602 nan 8.270 nan 0.000 0.435 171 I N 0.850 121.334 120.570 -0.144 0.000 2.202 171 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 171 I C 2.094 178.098 176.117 -0.188 0.000 1.091 171 I CA 1.496 62.639 61.300 -0.260 0.000 1.368 171 I CB -0.167 37.478 38.000 -0.591 0.000 1.058 171 I HN 0.080 nan 8.210 nan 0.000 0.410 172 K N 0.114 120.466 120.400 -0.080 0.000 2.103 172 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 172 K C 2.035 178.667 176.600 0.054 0.000 1.048 172 K CA 1.839 58.148 56.287 0.036 0.000 0.930 172 K CB -0.356 32.210 32.500 0.109 0.000 0.716 172 K HN 0.317 nan 8.250 nan 0.000 0.444 173 T N 0.677 115.242 114.554 0.019 0.000 2.857 173 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 173 T C 1.792 176.549 174.700 0.095 0.000 1.048 173 T CA 1.168 63.298 62.100 0.051 0.000 1.139 173 T CB -0.095 68.772 68.868 -0.001 0.000 0.874 173 T HN 0.114 nan 8.240 nan 0.000 0.455 174 R N 1.278 121.796 120.500 0.029 0.000 2.075 174 R HA 0.113 4.452 4.340 -0.001 0.000 0.232 174 R C 2.113 178.450 176.300 0.062 0.000 1.126 174 R CA 1.333 57.445 56.100 0.019 0.000 0.963 174 R CB -0.976 29.308 30.300 -0.027 0.000 0.858 174 R HN 0.392 nan 8.270 nan 0.000 0.435 175 L N -0.761 120.496 121.223 0.056 0.000 2.072 175 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 175 L C 2.194 179.209 176.870 0.242 0.000 1.079 175 L CA 1.076 55.971 54.840 0.092 0.000 0.752 175 L CB -0.564 41.431 42.059 -0.106 0.000 0.906 175 L HN 0.137 nan 8.230 nan 0.000 0.436 176 F N 1.115 121.100 119.950 0.059 0.000 2.120 176 F HA -0.286 4.241 4.527 -0.001 0.000 0.300 176 F C 2.454 178.263 175.800 0.014 0.000 1.095 176 F CA 2.182 60.201 58.000 0.031 0.000 1.249 176 F CB -0.357 38.644 39.000 0.002 0.000 0.995 176 F HN -0.047 nan 8.300 nan 0.000 0.480 177 T N 1.395 116.014 114.554 0.110 0.000 2.746 177 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 177 T C 2.068 176.750 174.700 -0.030 0.000 1.039 177 T CA 1.950 64.055 62.100 0.008 0.000 1.142 177 T CB -0.501 68.394 68.868 0.045 0.000 0.866 177 T HN 0.277 nan 8.240 nan 0.000 0.444 178 I N 0.756 121.360 120.570 0.057 0.000 2.163 178 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 178 I C 2.805 178.973 176.117 0.086 0.000 1.085 178 I CA 1.443 62.837 61.300 0.157 0.000 1.347 178 I CB -0.384 37.813 38.000 0.329 0.000 1.044 178 I HN 0.132 nan 8.210 nan 0.000 0.408 179 R N 0.861 121.348 120.500 -0.021 0.000 2.083 179 R HA -0.262 4.078 4.340 -0.001 0.000 0.237 179 R C 2.387 178.412 176.300 -0.459 0.000 1.137 179 R CA 1.991 57.846 56.100 -0.408 0.000 0.951 179 R CB -0.350 29.513 30.300 -0.727 0.000 0.851 179 R HN 0.427 nan 8.270 nan 0.000 0.434 180 Q N 0.624 120.143 119.800 -0.468 0.000 2.014 180 Q HA -0.254 4.086 4.340 -0.001 0.000 0.207 180 Q C 1.675 177.559 176.000 -0.194 0.000 0.993 180 Q CA 2.411 57.983 55.803 -0.385 0.000 0.850 180 Q CB -0.099 28.399 28.738 -0.399 0.000 0.916 180 Q HN 0.532 nan 8.270 nan 0.000 0.417 181 E N -0.026 120.125 120.200 -0.082 0.000 2.110 181 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 181 E C 2.158 178.709 176.600 -0.082 0.000 0.988 181 E CA 1.463 57.887 56.400 0.041 0.000 0.804 181 E CB -0.129 29.724 29.700 0.255 0.000 0.745 181 E HN 0.472 nan 8.360 nan 0.000 0.458 182 M N 0.539 119.963 119.600 -0.293 0.000 2.067 182 M HA -0.136 4.344 4.480 -0.001 0.000 0.260 182 M C 2.606 178.802 176.300 -0.174 0.000 1.069 182 M CA 1.538 56.542 55.300 -0.494 0.000 1.117 182 M CB -0.343 32.020 32.600 -0.396 0.000 1.334 182 M HN 0.150 nan 8.290 nan 0.000 0.407 183 A N 0.264 123.034 122.820 -0.083 0.000 1.978 183 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 183 A C 2.247 179.799 177.584 -0.053 0.000 1.170 183 A CA 2.139 54.162 52.037 -0.023 0.000 0.636 183 A CB -0.926 17.995 19.000 -0.132 0.000 0.810 183 A HN 0.608 nan 8.150 nan 0.000 0.448 184 S N -0.908 114.744 115.700 -0.080 0.000 2.481 184 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 184 S C 1.578 176.156 174.600 -0.037 0.000 0.996 184 S CA 0.895 59.065 58.200 -0.051 0.000 0.942 184 S CB -0.235 62.938 63.200 -0.046 0.000 0.768 184 S HN 0.593 nan 8.310 nan 0.000 0.520 185 R N 0.104 120.569 120.500 -0.058 0.000 2.432 185 R HA 0.333 4.673 4.340 -0.001 0.000 0.260 185 R C 1.192 177.459 176.300 -0.055 0.000 0.935 185 R CA 0.380 56.451 56.100 -0.048 0.000 1.080 185 R CB 0.331 30.598 30.300 -0.055 0.000 1.155 185 R HN 0.503 nan 8.270 nan 0.000 0.531 186 G N 0.855 109.628 108.800 -0.046 0.000 2.147 186 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 186 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 186 G C 0.293 175.167 174.900 -0.043 0.000 1.005 186 G CA -0.200 44.883 45.100 -0.028 0.000 0.713 186 G HN 0.171 nan 8.290 nan 0.000 0.515 187 L N -0.979 120.198 121.223 -0.077 0.000 2.701 187 L HA 0.371 4.711 4.340 -0.001 0.000 0.238 187 L C 2.140 178.960 176.870 -0.084 0.000 1.106 187 L CA 0.321 55.085 54.840 -0.128 0.000 0.898 187 L CB -0.817 41.071 42.059 -0.285 0.000 1.188 187 L HN 0.578 nan 8.230 nan 0.000 0.508 188 W N 1.032 122.230 121.300 -0.170 0.000 2.407 188 W HA -0.173 4.487 4.660 -0.001 0.000 0.305 188 W C 1.390 177.879 176.519 -0.049 0.000 1.196 188 W CA 1.255 58.530 57.345 -0.117 0.000 1.311 188 W CB 0.178 29.551 29.460 -0.145 0.000 1.135 188 W HN 0.170 nan 8.180 nan 0.000 0.514 189 D N 0.063 120.332 120.400 -0.218 0.000 2.149 189 D HA -0.182 4.458 4.640 -0.001 0.000 0.198 189 D C 2.286 178.374 176.300 -0.352 0.000 0.990 189 D CA 1.889 55.712 54.000 -0.296 0.000 0.839 189 D CB -0.652 40.111 40.800 -0.062 0.000 0.948 189 D HN 0.068 nan 8.370 nan 0.000 0.460 190 S N -0.908 114.648 115.700 -0.241 0.000 2.395 190 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 190 S C 1.700 176.178 174.600 -0.204 0.000 1.027 190 S CA 0.064 58.154 58.200 -0.184 0.000 0.965 190 S CB -0.350 62.789 63.200 -0.101 0.000 0.812 190 S HN 0.155 nan 8.310 nan 0.000 0.482 191 F N 3.157 122.859 119.950 -0.413 0.000 2.065 191 F HA -0.132 4.395 4.527 0.000 0.000 0.298 191 F C 2.320 177.752 175.800 -0.612 0.000 1.112 191 F CA 2.213 59.931 58.000 -0.469 0.000 1.212 191 F CB -0.825 37.867 39.000 -0.513 0.000 0.975 191 F HN 0.157 nan 8.300 nan 0.000 0.476 192 R N 0.411 120.263 120.500 -1.080 0.000 2.097 192 R HA -0.288 4.052 4.340 -0.001 0.000 0.236 192 R C 2.462 178.426 176.300 -0.559 0.000 1.135 192 R CA 2.431 57.926 56.100 -1.007 0.000 0.934 192 R CB -0.698 28.974 30.300 -1.047 0.000 0.846 192 R HN 0.651 nan 8.270 nan 0.000 0.431 193 Q N -0.098 119.462 119.800 -0.400 0.000 2.291 193 Q HA -0.109 4.231 4.340 -0.001 0.000 0.206 193 Q C 1.622 177.490 176.000 -0.220 0.000 0.976 193 Q CA 1.784 57.438 55.803 -0.248 0.000 0.875 193 Q CB -0.111 28.523 28.738 -0.173 0.000 0.927 193 Q HN 0.408 nan 8.270 nan 0.000 0.450 194 S N -0.247 115.301 115.700 -0.254 0.000 2.522 194 S HA -0.110 4.360 4.470 -0.001 0.000 0.227 194 S C 1.691 176.169 174.600 -0.203 0.000 0.986 194 S CA 0.552 58.639 58.200 -0.188 0.000 0.929 194 S CB 0.031 63.150 63.200 -0.135 0.000 0.769 194 S HN 0.564 nan 8.310 nan 0.000 0.529 195 E N 1.664 121.692 120.200 -0.286 0.000 2.049 195 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 195 E C 1.497 178.003 176.600 -0.157 0.000 1.007 195 E CA 1.394 57.637 56.400 -0.261 0.000 0.809 195 E CB -0.062 29.441 29.700 -0.328 0.000 0.749 195 E HN 0.512 nan 8.360 nan 0.000 0.450 196 R N -1.254 119.169 120.500 -0.129 0.000 3.987 196 R HA -0.242 4.097 4.340 -0.001 0.000 0.298 196 R C 0.192 176.461 176.300 -0.051 0.000 0.268 196 R CA 1.766 57.818 56.100 -0.080 0.000 1.023 196 R CB -1.704 28.551 30.300 -0.074 0.000 0.974 196 R HN 0.487 nan 8.270 nan 0.000 0.570 197 G N 0.000 108.776 108.800 -0.040 0.000 5.446 197 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 197 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 197 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925