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 1uxo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKQVYIIHGY RASSTNHWFP WLKKRLLADG VQADILNXPN PLQPRLEDWL DATA SEQUENCE DTLSLYQHTL HENTYLVAHS LGCPAILRFL EHLQLRAALG GIILVSGFAK DATA SEQUENCE SLPTLQXLDE FTQGSFDHQK IIESAKHRAV IASKDDQIVP FSFSKDLAQQ DATA SEQUENCE IDAALYEVQH GGHFLEDEGF TSLPIVYDVL TSYFSK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.761 174.700 0.102 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 3 K N 1.980 122.395 120.400 0.025 0.000 2.414 3 K HA 0.380 4.698 4.320 -0.004 0.000 0.272 3 K C 0.066 176.673 176.600 0.011 0.000 0.993 3 K CA -0.225 56.072 56.287 0.017 0.000 0.964 3 K CB 0.444 32.796 32.500 -0.247 0.000 0.925 3 K HN 0.481 nan 8.250 nan 0.000 0.487 4 Q N 1.503 121.316 119.800 0.022 0.000 2.289 4 Q HA 0.340 4.678 4.340 -0.004 0.000 0.270 4 Q C -1.928 174.011 176.000 -0.103 0.000 1.038 4 Q CA -0.637 55.096 55.803 -0.116 0.000 0.812 4 Q CB 1.976 30.595 28.738 -0.197 0.000 1.300 4 Q HN 0.328 nan 8.270 nan 0.000 0.427 5 V N 4.654 124.471 119.914 -0.162 0.000 2.487 5 V HA 0.525 4.643 4.120 -0.004 0.000 0.298 5 V C -1.161 174.810 176.094 -0.205 0.000 1.028 5 V CA -0.650 61.635 62.300 -0.025 0.000 0.860 5 V CB 1.245 33.123 31.823 0.092 0.000 0.991 5 V HN 0.743 nan 8.190 nan 0.000 0.427 6 Y N 4.402 124.726 120.300 0.041 0.000 2.360 6 Y HA 0.679 5.226 4.550 -0.005 0.000 0.337 6 Y C 0.123 175.997 175.900 -0.043 0.000 1.039 6 Y CA -0.976 57.087 58.100 -0.063 0.000 1.109 6 Y CB 1.715 40.084 38.460 -0.151 0.000 1.201 6 Y HN 0.443 nan 8.280 nan 0.000 0.458 7 I N 4.974 125.585 120.570 0.068 0.000 2.406 7 I HA 0.419 4.587 4.170 -0.004 0.000 0.290 7 I C -1.174 174.804 176.117 -0.232 0.000 0.999 7 I CA -0.601 60.677 61.300 -0.037 0.000 1.124 7 I CB 1.324 39.316 38.000 -0.013 0.000 1.289 7 I HN 0.346 nan 8.210 nan 0.000 0.441 8 I N 5.690 126.099 120.570 -0.268 0.000 2.447 8 I HA 0.286 4.454 4.170 -0.004 0.000 0.287 8 I C 0.038 175.903 176.117 -0.420 0.000 1.023 8 I CA -0.468 60.598 61.300 -0.389 0.000 1.083 8 I CB 1.256 39.094 38.000 -0.269 0.000 1.245 8 I HN 0.573 nan 8.210 nan 0.000 0.434 9 H N 3.739 122.531 119.070 -0.463 0.000 2.490 9 H HA 0.896 5.450 4.556 -0.004 0.000 0.354 9 H C 0.399 175.811 175.328 0.140 0.000 1.365 9 H CA -0.606 55.266 56.048 -0.293 0.000 1.413 9 H CB 0.291 29.878 29.762 -0.292 0.000 1.631 9 H HN 0.583 nan 8.280 nan 0.000 0.607 10 G N -1.552 107.624 108.800 0.627 0.000 2.990 10 G HA2 0.228 4.185 3.960 -0.004 0.000 0.208 10 G HA3 0.228 4.185 3.960 -0.004 0.000 0.208 10 G C -1.236 174.114 174.900 0.750 0.000 1.334 10 G CA -0.931 44.531 45.100 0.603 0.000 1.024 10 G HN 0.726 nan 8.290 nan 0.000 0.574 11 Y N 1.026 121.537 120.300 0.351 0.000 2.717 11 Y HA 0.177 4.724 4.550 -0.004 0.000 0.330 11 Y C 1.512 177.567 175.900 0.258 0.000 1.217 11 Y CA 0.399 58.645 58.100 0.243 0.000 1.506 11 Y CB 0.150 38.659 38.460 0.082 0.000 1.268 11 Y HN 0.634 nan 8.280 nan 0.000 0.561 12 R N 2.019 122.371 120.500 -0.246 0.000 3.422 12 R HA -0.169 4.169 4.340 -0.004 0.000 0.267 12 R C -1.008 175.228 176.300 -0.107 0.000 1.074 12 R CA 0.819 56.711 56.100 -0.346 0.000 0.718 12 R CB -1.691 28.210 30.300 -0.665 0.000 1.157 12 R HN 0.744 nan 8.270 nan 0.000 0.440 13 A N -0.285 122.497 122.820 -0.065 0.000 2.569 13 A HA 0.837 5.155 4.320 -0.004 0.000 0.290 13 A C -0.155 177.068 177.584 -0.602 0.000 1.136 13 A CA 0.164 52.097 52.037 -0.172 0.000 0.710 13 A CB 2.070 21.143 19.000 0.122 0.000 1.303 13 A HN 0.380 nan 8.150 nan 0.000 0.413 14 S N -1.194 114.204 115.700 -0.504 0.000 2.794 14 S HA 0.552 5.020 4.470 -0.004 0.000 0.299 14 S C 0.895 175.396 174.600 -0.164 0.000 1.179 14 S CA 0.391 58.284 58.200 -0.511 0.000 0.838 14 S CB 0.708 63.765 63.200 -0.237 0.000 1.206 14 S HN 1.936 nan 8.310 nan 0.000 0.523 15 S N -0.024 115.645 115.700 -0.052 0.000 2.500 15 S HA -0.077 4.391 4.470 -0.004 0.000 0.239 15 S C 1.522 176.184 174.600 0.104 0.000 0.989 15 S CA 1.433 59.669 58.200 0.060 0.000 0.951 15 S CB -1.389 61.823 63.200 0.020 0.000 0.759 15 S HN 1.159 nan 8.310 nan 0.000 0.523 16 T N -1.735 112.826 114.554 0.011 0.000 3.081 16 T HA 0.255 4.603 4.350 -0.004 0.000 0.250 16 T C 0.396 175.035 174.700 -0.102 0.000 1.100 16 T CA -0.399 61.687 62.100 -0.023 0.000 1.038 16 T CB -0.584 68.258 68.868 -0.044 0.000 0.962 16 T HN 0.427 nan 8.240 nan 0.000 0.516 17 N N 1.100 119.686 118.700 -0.190 0.000 2.463 17 N HA 0.395 5.133 4.740 -0.004 0.000 0.270 17 N C -0.190 174.849 175.510 -0.785 0.000 1.205 17 N CA -0.642 52.089 53.050 -0.531 0.000 0.974 17 N CB 0.416 38.384 38.487 -0.865 0.000 1.197 17 N HN 0.206 nan 8.380 nan 0.000 0.504 18 H N -0.072 118.726 119.070 -0.453 0.000 1.452 18 H HA -0.241 4.313 4.556 -0.004 0.000 0.090 18 H C 0.402 175.403 175.328 -0.545 0.000 0.789 18 H CA 1.412 57.085 56.048 -0.625 0.000 1.901 18 H CB -0.965 28.119 29.762 -1.129 0.000 2.257 18 H HN 0.884 nan 8.280 nan 0.000 0.961 19 W N 0.808 121.848 121.300 -0.434 0.000 3.316 19 W HA 0.251 4.908 4.660 -0.005 0.000 0.327 19 W C 1.243 177.779 176.519 0.027 0.000 1.232 19 W CA 0.003 57.260 57.345 -0.146 0.000 1.805 19 W CB -0.832 28.577 29.460 -0.085 0.000 1.090 19 W HN 0.128 nan 8.180 nan 0.000 0.654 20 F N 2.178 122.071 119.950 -0.096 0.000 2.113 20 F HA 0.023 4.548 4.527 -0.003 0.000 0.297 20 F C -0.174 175.685 175.800 0.098 0.000 1.103 20 F CA 0.173 58.146 58.000 -0.045 0.000 1.248 20 F CB -2.487 36.397 39.000 -0.193 0.000 0.999 20 F HN -0.205 nan 8.300 nan 0.000 0.475 21 P HA -0.201 nan 4.420 nan 0.000 0.215 21 P C 1.572 178.983 177.300 0.186 0.000 1.153 21 P CA 1.590 64.782 63.100 0.154 0.000 0.853 21 P CB -0.296 31.463 31.700 0.100 0.000 0.788 22 W N 0.512 121.858 121.300 0.078 0.000 2.335 22 W HA -0.202 4.456 4.660 -0.003 0.000 0.311 22 W C 2.027 178.601 176.519 0.092 0.000 1.213 22 W CA 1.158 58.547 57.345 0.073 0.000 1.274 22 W CB -1.016 28.496 29.460 0.086 0.000 1.148 22 W HN -0.166 nan 8.180 nan 0.000 0.498 23 L N 1.810 123.286 121.223 0.421 0.000 2.017 23 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 23 L C 2.578 179.462 176.870 0.022 0.000 1.073 23 L CA 2.653 57.639 54.840 0.242 0.000 0.745 23 L CB -1.359 41.029 42.059 0.548 0.000 0.894 23 L HN 0.093 nan 8.230 nan 0.000 0.432 24 K N -0.228 120.221 120.400 0.081 0.000 2.020 24 K HA -0.259 4.058 4.320 -0.004 0.000 0.212 24 K C 2.100 178.655 176.600 -0.075 0.000 1.050 24 K CA 2.145 58.444 56.287 0.021 0.000 0.929 24 K CB -0.131 32.399 32.500 0.049 0.000 0.714 24 K HN 0.345 nan 8.250 nan 0.000 0.443 25 K N -0.099 120.220 120.400 -0.135 0.000 2.148 25 K HA -0.153 4.165 4.320 -0.004 0.000 0.204 25 K C 2.256 178.659 176.600 -0.327 0.000 1.050 25 K CA 1.218 57.388 56.287 -0.196 0.000 0.942 25 K CB -0.102 32.294 32.500 -0.174 0.000 0.724 25 K HN 0.037 nan 8.250 nan 0.000 0.446 26 R N 1.534 121.695 120.500 -0.565 0.000 2.092 26 R HA -0.020 4.318 4.340 -0.004 0.000 0.231 26 R C 1.851 177.901 176.300 -0.416 0.000 1.119 26 R CA 1.220 56.872 56.100 -0.746 0.000 0.970 26 R CB -0.519 28.927 30.300 -1.423 0.000 0.864 26 R HN 0.126 nan 8.270 nan 0.000 0.440 27 L N -0.075 121.032 121.223 -0.193 0.000 2.056 27 L HA -0.125 4.212 4.340 -0.004 0.000 0.207 27 L C 2.174 179.031 176.870 -0.022 0.000 1.078 27 L CA 0.820 55.672 54.840 0.019 0.000 0.749 27 L CB -0.552 41.558 42.059 0.085 0.000 0.901 27 L HN 0.232 nan 8.230 nan 0.000 0.433 28 L N 0.315 121.497 121.223 -0.069 0.000 2.127 28 L HA -0.177 4.161 4.340 -0.004 0.000 0.211 28 L C 2.564 179.394 176.870 -0.066 0.000 1.089 28 L CA 1.930 56.734 54.840 -0.060 0.000 0.757 28 L CB -0.695 41.325 42.059 -0.066 0.000 0.899 28 L HN 0.168 nan 8.230 nan 0.000 0.434 29 A N -1.210 121.546 122.820 -0.107 0.000 2.070 29 A HA -0.173 4.144 4.320 -0.004 0.000 0.220 29 A C 1.669 179.222 177.584 -0.053 0.000 1.159 29 A CA 1.752 53.730 52.037 -0.098 0.000 0.656 29 A CB -0.587 18.317 19.000 -0.159 0.000 0.800 29 A HN 0.545 nan 8.150 nan 0.000 0.453 30 D N -1.379 119.009 120.400 -0.021 0.000 2.339 30 D HA 0.285 4.923 4.640 -0.004 0.000 0.217 30 D C 1.284 177.588 176.300 0.008 0.000 1.050 30 D CA 0.948 54.963 54.000 0.025 0.000 0.856 30 D CB 0.054 40.917 40.800 0.104 0.000 0.922 30 D HN 0.541 nan 8.370 nan 0.000 0.518 31 G N 0.488 109.281 108.800 -0.012 0.000 2.147 31 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.244 31 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.244 31 G C 0.216 175.096 174.900 -0.032 0.000 1.005 31 G CA 0.200 45.287 45.100 -0.021 0.000 0.713 31 G HN 0.281 nan 8.290 nan 0.000 0.515 32 V N 0.610 120.509 119.914 -0.025 0.000 2.394 32 V HA 0.549 4.667 4.120 -0.004 0.000 0.282 32 V C 0.543 176.616 176.094 -0.035 0.000 1.031 32 V CA -0.707 61.564 62.300 -0.048 0.000 0.881 32 V CB 1.761 33.567 31.823 -0.028 0.000 0.982 32 V HN 0.428 nan 8.190 nan 0.000 0.451 33 Q N 3.676 123.444 119.800 -0.053 0.000 2.293 33 Q HA 0.601 4.938 4.340 -0.004 0.000 0.263 33 Q C -0.383 175.575 176.000 -0.069 0.000 1.002 33 Q CA 0.181 55.953 55.803 -0.051 0.000 0.910 33 Q CB 1.155 29.862 28.738 -0.051 0.000 1.185 33 Q HN 0.952 nan 8.270 nan 0.000 0.401 34 A N 4.587 127.376 122.820 -0.052 0.000 2.393 34 A HA 0.647 4.965 4.320 -0.004 0.000 0.306 34 A C -1.389 176.169 177.584 -0.043 0.000 1.050 34 A CA -0.796 51.210 52.037 -0.052 0.000 0.724 34 A CB 1.321 20.328 19.000 0.012 0.000 1.248 34 A HN 0.780 nan 8.150 nan 0.000 0.424 35 D N 2.320 122.684 120.400 -0.060 0.000 2.593 35 D HA 0.383 5.020 4.640 -0.004 0.000 0.251 35 D C -0.743 175.580 176.300 0.038 0.000 1.140 35 D CA 0.012 54.019 54.000 0.012 0.000 0.855 35 D CB 1.878 42.712 40.800 0.056 0.000 1.267 35 D HN 0.468 nan 8.370 nan 0.000 0.532 36 I N 2.561 123.137 120.570 0.010 0.000 2.352 36 I HA 0.163 4.331 4.170 -0.004 0.000 0.290 36 I C 0.277 176.340 176.117 -0.091 0.000 1.036 36 I CA -0.320 60.953 61.300 -0.045 0.000 1.336 36 I CB 0.686 38.677 38.000 -0.015 0.000 1.407 36 I HN 0.135 nan 8.210 nan 0.000 0.497 37 L N 6.998 128.107 121.223 -0.190 0.000 2.289 37 L HA 0.409 4.747 4.340 -0.004 0.000 0.285 37 L C 0.292 177.024 176.870 -0.230 0.000 1.049 37 L CA -0.530 54.149 54.840 -0.268 0.000 0.804 37 L CB 0.686 42.465 42.059 -0.466 0.000 1.195 37 L HN 0.628 nan 8.230 nan 0.000 0.428 41 N N 1.829 120.668 118.700 0.232 0.000 2.667 41 N HA -0.126 4.612 4.740 -0.004 0.000 0.263 41 N C -1.206 174.524 175.510 0.367 0.000 1.038 41 N CA 0.947 54.153 53.050 0.259 0.000 0.749 41 N CB -0.110 38.526 38.487 0.249 0.000 0.892 41 N HN 0.315 nan 8.380 nan 0.000 0.546 42 P HA -0.124 nan 4.420 nan 0.000 0.225 42 P C 1.650 179.142 177.300 0.320 0.000 1.148 42 P CA 0.748 64.106 63.100 0.429 0.000 0.779 42 P CB 0.203 32.049 31.700 0.242 0.000 0.780 43 L N -1.338 120.017 121.223 0.219 0.000 2.341 43 L HA 0.034 4.371 4.340 -0.004 0.000 0.214 43 L C 1.229 178.295 176.870 0.326 0.000 1.115 43 L CA 0.975 55.941 54.840 0.210 0.000 0.820 43 L CB -0.427 41.702 42.059 0.117 0.000 0.944 43 L HN -0.033 nan 8.230 nan 0.000 0.452 44 Q N 0.456 120.420 119.800 0.274 0.000 3.394 44 Q HA 0.261 4.599 4.340 -0.004 0.000 0.285 44 Q C -2.442 173.689 176.000 0.218 0.000 0.866 44 Q CA -1.572 54.360 55.803 0.215 0.000 0.844 44 Q CB 1.541 30.372 28.738 0.156 0.000 1.472 44 Q HN 0.024 nan 8.270 nan 0.000 0.401 45 P HA 0.193 nan 4.420 nan 0.000 0.275 45 P C -0.592 176.817 177.300 0.180 0.000 1.228 45 P CA -0.366 62.850 63.100 0.193 0.000 0.786 45 P CB 0.924 32.520 31.700 -0.173 0.000 0.927 46 R N 2.143 122.745 120.500 0.170 0.000 2.513 46 R HA 0.234 4.572 4.340 -0.004 0.000 0.301 46 R C 0.891 177.086 176.300 -0.176 0.000 0.968 46 R CA -1.072 55.054 56.100 0.043 0.000 0.872 46 R CB 1.172 31.517 30.300 0.076 0.000 1.177 46 R HN 0.358 nan 8.270 nan 0.000 0.444 47 L N 2.507 123.288 121.223 -0.737 0.000 2.013 47 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 47 L C 1.616 178.329 176.870 -0.261 0.000 1.073 47 L CA 2.052 56.302 54.840 -0.984 0.000 0.753 47 L CB -0.030 41.398 42.059 -1.052 0.000 0.890 47 L HN 0.516 nan 8.230 nan 0.000 0.432 48 E N -0.059 120.055 120.200 -0.144 0.000 2.118 48 E HA -0.209 4.139 4.350 -0.004 0.000 0.195 48 E C 1.927 178.572 176.600 0.076 0.000 0.992 48 E CA 1.452 57.844 56.400 -0.014 0.000 0.804 48 E CB -0.447 29.247 29.700 -0.010 0.000 0.741 48 E HN 0.636 nan 8.360 nan 0.000 0.458 49 D N -0.623 119.856 120.400 0.131 0.000 2.149 49 D HA -0.123 4.515 4.640 -0.004 0.000 0.201 49 D C 1.796 178.272 176.300 0.293 0.000 0.972 49 D CA 0.512 54.634 54.000 0.203 0.000 0.835 49 D CB -0.313 40.631 40.800 0.241 0.000 0.966 49 D HN 0.239 nan 8.370 nan 0.000 0.476 50 W N 1.546 122.874 121.300 0.047 0.000 2.355 50 W HA 0.020 4.678 4.660 -0.003 0.000 0.309 50 W C 2.410 178.913 176.519 -0.027 0.000 1.206 50 W CA 0.307 57.680 57.345 0.047 0.000 1.284 50 W CB -1.015 28.552 29.460 0.179 0.000 1.145 50 W HN -0.043 nan 8.180 nan 0.000 0.502 51 L N -0.254 121.095 121.223 0.210 0.000 2.042 51 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 51 L C 2.078 179.012 176.870 0.108 0.000 1.076 51 L CA 1.443 56.368 54.840 0.143 0.000 0.749 51 L CB -0.919 41.252 42.059 0.187 0.000 0.893 51 L HN -0.093 nan 8.230 nan 0.000 0.432 52 D N -0.530 119.932 120.400 0.103 0.000 2.117 52 D HA -0.145 4.493 4.640 -0.004 0.000 0.197 52 D C 2.188 178.510 176.300 0.036 0.000 0.987 52 D CA 1.625 55.672 54.000 0.078 0.000 0.829 52 D CB -0.208 40.633 40.800 0.069 0.000 0.961 52 D HN 0.261 nan 8.370 nan 0.000 0.460 53 T N 1.123 115.681 114.554 0.006 0.000 2.708 53 T HA -0.067 4.281 4.350 -0.004 0.000 0.266 53 T C 2.252 176.920 174.700 -0.052 0.000 1.037 53 T CA 0.535 62.616 62.100 -0.032 0.000 1.146 53 T CB -0.304 68.510 68.868 -0.091 0.000 0.865 53 T HN 0.113 nan 8.240 nan 0.000 0.435 54 L N 0.940 122.036 121.223 -0.211 0.000 2.079 54 L HA -0.104 4.233 4.340 -0.004 0.000 0.210 54 L C 2.746 179.480 176.870 -0.227 0.000 1.081 54 L CA 0.945 55.502 54.840 -0.470 0.000 0.752 54 L CB -0.581 40.758 42.059 -1.199 0.000 0.896 54 L HN 0.201 nan 8.230 nan 0.000 0.433 55 S N -0.200 115.507 115.700 0.013 0.000 2.474 55 S HA -0.051 4.417 4.470 -0.004 0.000 0.235 55 S C 1.880 176.543 174.600 0.105 0.000 0.997 55 S CA 0.761 59.102 58.200 0.236 0.000 0.949 55 S CB -0.234 63.117 63.200 0.252 0.000 0.766 55 S HN 0.320 nan 8.310 nan 0.000 0.517 56 L N -0.577 120.638 121.223 -0.013 0.000 2.265 56 L HA -0.090 4.248 4.340 -0.004 0.000 0.215 56 L C 1.245 177.885 176.870 -0.385 0.000 1.117 56 L CA 1.138 55.859 54.840 -0.198 0.000 0.782 56 L CB -0.385 41.452 42.059 -0.371 0.000 0.914 56 L HN 0.384 nan 8.230 nan 0.000 0.441 57 Y N -1.699 118.527 120.300 -0.125 0.000 2.467 57 Y HA 0.050 4.597 4.550 -0.005 0.000 0.250 57 Y C 2.345 178.089 175.900 -0.260 0.000 1.155 57 Y CA -0.184 57.745 58.100 -0.285 0.000 1.249 57 Y CB 0.041 38.210 38.460 -0.485 0.000 1.146 57 Y HN 0.122 nan 8.280 nan 0.000 0.524 58 Q N 0.592 120.431 119.800 0.066 0.000 2.124 58 Q HA -0.218 4.120 4.340 -0.004 0.000 0.202 58 Q C 2.022 178.074 176.000 0.086 0.000 0.977 58 Q CA 1.935 57.846 55.803 0.180 0.000 0.850 58 Q CB -0.161 28.722 28.738 0.241 0.000 0.901 58 Q HN 0.707 nan 8.270 nan 0.000 0.429 59 H N -1.475 117.671 119.070 0.127 0.000 2.546 59 H HA -0.007 4.545 4.556 -0.006 0.000 0.277 59 H C 1.410 176.833 175.328 0.159 0.000 1.004 59 H CA 1.445 57.559 56.048 0.110 0.000 1.231 59 H CB -0.233 29.571 29.762 0.070 0.000 1.382 59 H HN 0.318 nan 8.280 nan 0.000 0.580 60 T N -0.816 113.632 114.554 -0.176 0.000 3.107 60 T HA 0.250 4.597 4.350 -0.004 0.000 0.249 60 T C 0.758 175.593 174.700 0.226 0.000 1.096 60 T CA -0.424 61.738 62.100 0.104 0.000 1.012 60 T CB -0.332 68.608 68.868 0.120 0.000 0.977 60 T HN 0.137 nan 8.240 nan 0.000 0.527 61 L N 3.992 125.301 121.223 0.143 0.000 2.265 61 L HA 0.524 4.862 4.340 -0.004 0.000 0.288 61 L C 0.636 177.542 176.870 0.061 0.000 1.058 61 L CA -0.911 53.958 54.840 0.048 0.000 0.809 61 L CB 0.424 42.535 42.059 0.087 0.000 1.179 61 L HN 0.469 nan 8.230 nan 0.000 0.429 62 H N 0.659 119.757 119.070 0.046 0.000 3.038 62 H HA 0.327 4.886 4.556 0.006 0.000 0.289 62 H C -0.272 175.040 175.328 -0.026 0.000 1.510 62 H CA -0.823 55.234 56.048 0.016 0.000 1.227 62 H CB 1.225 31.003 29.762 0.027 0.000 1.880 62 H HN 0.420 nan 8.280 nan 0.000 0.594 63 E N -0.140 120.152 120.200 0.153 0.000 2.338 63 E HA -0.080 4.268 4.350 -0.004 0.000 0.197 63 E C 0.068 176.678 176.600 0.016 0.000 1.007 63 E CA 0.893 57.318 56.400 0.042 0.000 0.849 63 E CB -0.078 29.658 29.700 0.059 0.000 0.774 63 E HN 0.456 nan 8.360 nan 0.000 0.506 64 N N 0.073 118.884 118.700 0.185 0.000 2.321 64 N HA 0.050 4.788 4.740 -0.004 0.000 0.242 64 N C -1.058 174.415 175.510 -0.062 0.000 1.141 64 N CA -0.042 53.092 53.050 0.141 0.000 0.864 64 N CB 1.186 39.838 38.487 0.276 0.000 1.100 64 N HN -0.143 nan 8.380 nan 0.000 0.510 65 T N 0.192 114.497 114.554 -0.414 0.000 2.867 65 T HA 0.368 4.716 4.350 -0.004 0.000 0.282 65 T C -0.836 173.634 174.700 -0.384 0.000 1.000 65 T CA -0.086 61.804 62.100 -0.350 0.000 1.042 65 T CB 0.877 69.497 68.868 -0.414 0.000 0.973 65 T HN 0.015 nan 8.240 nan 0.000 0.465 66 Y N 1.371 121.711 120.300 0.066 0.000 2.442 66 Y HA 0.570 5.118 4.550 -0.005 0.000 0.344 66 Y C -0.370 175.627 175.900 0.161 0.000 0.976 66 Y CA -1.238 56.963 58.100 0.168 0.000 1.040 66 Y CB 1.486 40.110 38.460 0.274 0.000 1.228 66 Y HN 0.354 nan 8.280 nan 0.000 0.451 67 L N 4.216 125.619 121.223 0.300 0.000 2.333 67 L HA 0.716 5.054 4.340 -0.004 0.000 0.280 67 L C -1.027 175.984 176.870 0.235 0.000 1.004 67 L CA -1.074 53.910 54.840 0.240 0.000 0.820 67 L CB 1.513 43.683 42.059 0.185 0.000 1.247 67 L HN 0.326 nan 8.230 nan 0.000 0.416 68 V N 2.479 122.520 119.914 0.212 0.000 2.409 68 V HA 0.796 4.914 4.120 -0.004 0.000 0.291 68 V C 0.100 176.317 176.094 0.205 0.000 1.020 68 V CA -0.355 62.082 62.300 0.229 0.000 0.848 68 V CB 1.519 33.503 31.823 0.268 0.000 0.990 68 V HN 0.888 nan 8.190 nan 0.000 0.430 69 A N 3.446 126.406 122.820 0.233 0.000 2.413 69 A HA 0.788 5.106 4.320 -0.004 0.000 0.307 69 A C -1.044 176.767 177.584 0.380 0.000 1.087 69 A CA -0.605 51.557 52.037 0.208 0.000 0.750 69 A CB 1.589 20.675 19.000 0.143 0.000 1.296 69 A HN 0.938 nan 8.150 nan 0.000 0.423 70 H N 1.207 120.426 119.070 0.249 0.000 2.547 70 H HA 0.510 5.064 4.556 -0.004 0.000 0.342 70 H C 0.772 176.306 175.328 0.343 0.000 1.048 70 H CA 0.539 56.813 56.048 0.376 0.000 1.204 70 H CB 1.539 31.604 29.762 0.505 0.000 1.493 70 H HN 1.159 nan 8.280 nan 0.000 0.511 71 S N 2.678 118.405 115.700 0.046 0.000 4.139 71 S HA -0.347 4.120 4.470 -0.004 0.000 0.603 71 S C 1.476 176.270 174.600 0.324 0.000 1.897 71 S CA 1.586 59.908 58.200 0.203 0.000 4.241 71 S CB -1.157 62.013 63.200 -0.051 0.000 0.221 71 S HN 0.630 nan 8.310 nan 0.000 0.488 72 L N 2.912 124.326 121.223 0.318 0.000 2.187 72 L HA 0.134 4.472 4.340 -0.004 0.000 0.213 72 L C 2.399 179.307 176.870 0.063 0.000 1.100 72 L CA 2.759 57.646 54.840 0.079 0.000 0.765 72 L CB -1.267 40.702 42.059 -0.149 0.000 0.904 72 L HN 0.680 nan 8.230 nan 0.000 0.437 73 G N -1.655 107.294 108.800 0.248 0.000 2.448 73 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.219 73 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.219 73 G C 1.550 176.535 174.900 0.143 0.000 1.127 73 G CA 0.919 46.178 45.100 0.265 0.000 0.766 73 G HN 0.531 nan 8.290 nan 0.000 0.552 74 C N 1.409 120.742 119.300 0.056 0.000 2.418 74 C HA -0.037 4.420 4.460 -0.004 0.000 0.280 74 C C 0.843 175.791 174.990 -0.070 0.000 1.223 74 C CA 1.501 60.507 59.018 -0.019 0.000 1.736 74 C CB -1.065 26.641 27.740 -0.056 0.000 2.056 74 C HN 0.395 nan 8.230 nan 0.000 0.459 75 P HA -0.072 nan 4.420 nan 0.000 0.220 75 P C 1.331 178.758 177.300 0.211 0.000 1.148 75 P CA 2.540 65.608 63.100 -0.053 0.000 0.803 75 P CB -0.162 31.454 31.700 -0.140 0.000 0.782 76 A N 1.227 124.203 122.820 0.261 0.000 1.877 76 A HA -0.172 4.146 4.320 -0.004 0.000 0.216 76 A C 2.294 180.035 177.584 0.261 0.000 1.186 76 A CA 2.025 54.270 52.037 0.347 0.000 0.620 76 A CB -1.649 17.681 19.000 0.550 0.000 0.822 76 A HN 0.342 nan 8.150 nan 0.000 0.443 77 I N -2.713 117.979 120.570 0.203 0.000 2.546 77 I HA -0.098 4.070 4.170 -0.004 0.000 0.255 77 I C 2.043 178.308 176.117 0.247 0.000 1.163 77 I CA 0.996 62.426 61.300 0.218 0.000 1.457 77 I CB -0.377 37.712 38.000 0.149 0.000 1.092 77 I HN 0.201 nan 8.210 nan 0.000 0.434 78 L N 0.632 121.971 121.223 0.193 0.000 2.017 78 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 78 L C 2.965 179.993 176.870 0.263 0.000 1.073 78 L CA 1.171 56.132 54.840 0.202 0.000 0.745 78 L CB -0.698 41.418 42.059 0.096 0.000 0.894 78 L HN 0.215 nan 8.230 nan 0.000 0.432 79 R N -0.452 120.218 120.500 0.284 0.000 2.096 79 R HA -0.166 4.171 4.340 -0.004 0.000 0.235 79 R C 2.191 178.524 176.300 0.055 0.000 1.127 79 R CA 1.359 57.505 56.100 0.077 0.000 0.968 79 R CB -0.996 29.323 30.300 0.031 0.000 0.861 79 R HN 0.247 nan 8.270 nan 0.000 0.440 80 F N 1.718 121.681 119.950 0.021 0.000 2.095 80 F HA -0.160 4.364 4.527 -0.005 0.000 0.298 80 F C 2.120 177.934 175.800 0.024 0.000 1.104 80 F CA 1.397 59.418 58.000 0.034 0.000 1.232 80 F CB -0.404 38.629 39.000 0.054 0.000 0.987 80 F HN -0.114 nan 8.300 nan 0.000 0.475 81 L N -0.200 121.029 121.223 0.010 0.000 2.141 81 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 81 L C 2.339 179.144 176.870 -0.107 0.000 1.094 81 L CA 1.358 56.139 54.840 -0.098 0.000 0.763 81 L CB -0.799 41.272 42.059 0.020 0.000 0.908 81 L HN 0.178 nan 8.230 nan 0.000 0.437 82 E N -0.392 119.747 120.200 -0.101 0.000 2.118 82 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 82 E C 1.402 177.941 176.600 -0.103 0.000 0.992 82 E CA 1.317 57.627 56.400 -0.150 0.000 0.804 82 E CB -0.066 29.437 29.700 -0.329 0.000 0.741 82 E HN 0.672 nan 8.360 nan 0.000 0.458 83 H N -1.057 117.950 119.070 -0.106 0.000 2.549 83 H HA 0.131 4.684 4.556 -0.004 0.000 0.279 83 H C -0.358 174.864 175.328 -0.176 0.000 1.018 83 H CA -0.862 55.116 56.048 -0.117 0.000 1.175 83 H CB 0.574 30.287 29.762 -0.082 0.000 1.485 83 H HN -0.038 nan 8.280 nan 0.000 0.543 84 L N 2.043 123.179 121.223 -0.145 0.000 2.276 84 L HA 0.144 4.482 4.340 -0.004 0.000 0.286 84 L C 0.099 176.902 176.870 -0.112 0.000 1.061 84 L CA -0.285 54.421 54.840 -0.223 0.000 0.807 84 L CB 1.338 43.163 42.059 -0.389 0.000 1.177 84 L HN 0.163 nan 8.230 nan 0.000 0.429 85 Q N 4.558 124.310 119.800 -0.081 0.000 2.337 85 Q HA 0.493 4.831 4.340 -0.004 0.000 0.255 85 Q C -1.637 174.338 176.000 -0.041 0.000 0.997 85 Q CA 0.065 55.840 55.803 -0.047 0.000 0.925 85 Q CB 0.505 29.225 28.738 -0.031 0.000 1.212 85 Q HN 0.694 nan 8.270 nan 0.000 0.436 86 L N 4.409 125.611 121.223 -0.035 0.000 2.346 86 L HA 0.486 4.824 4.340 -0.004 0.000 0.276 86 L C 0.942 177.805 176.870 -0.012 0.000 1.006 86 L CA -0.761 54.065 54.840 -0.024 0.000 0.817 86 L CB 1.753 43.792 42.059 -0.033 0.000 1.272 86 L HN 0.725 nan 8.230 nan 0.000 0.421 87 R N 1.663 122.163 120.500 0.001 0.000 2.119 87 R HA 0.242 4.579 4.340 -0.004 0.000 0.222 87 R C 0.221 176.521 176.300 0.000 0.000 1.088 87 R CA 0.793 56.895 56.100 0.003 0.000 0.984 87 R CB 0.187 30.495 30.300 0.013 0.000 0.884 87 R HN 0.689 nan 8.270 nan 0.000 0.447 88 A N 0.009 122.829 122.820 0.000 0.000 2.609 88 A HA 0.687 5.005 4.320 -0.004 0.000 0.291 88 A C -1.362 176.211 177.584 -0.019 0.000 1.096 88 A CA -0.659 51.373 52.037 -0.008 0.000 0.684 88 A CB 1.036 20.035 19.000 -0.000 0.000 1.282 88 A HN 0.157 nan 8.150 nan 0.000 0.412 89 A N 0.584 123.383 122.820 -0.035 0.000 2.498 89 A HA 0.509 4.827 4.320 -0.004 0.000 0.239 89 A C 0.431 177.975 177.584 -0.068 0.000 1.068 89 A CA -0.052 51.952 52.037 -0.055 0.000 0.766 89 A CB -0.469 18.486 19.000 -0.075 0.000 1.003 89 A HN 0.881 nan 8.150 nan 0.000 0.497 90 L N 2.098 123.273 121.223 -0.081 0.000 2.492 90 L HA 0.064 4.402 4.340 -0.004 0.000 0.280 90 L C 1.974 178.714 176.870 -0.217 0.000 1.240 90 L CA 0.326 55.085 54.840 -0.136 0.000 0.831 90 L CB -0.013 41.985 42.059 -0.101 0.000 1.100 90 L HN 0.969 nan 8.230 nan 0.000 0.505 91 G N 0.680 109.225 108.800 -0.425 0.000 2.440 91 G HA2 0.182 4.140 3.960 -0.004 0.000 0.218 91 G HA3 0.182 4.140 3.960 -0.004 0.000 0.218 91 G C 0.582 175.270 174.900 -0.353 0.000 1.154 91 G CA 0.805 45.530 45.100 -0.625 0.000 0.767 91 G HN 0.954 nan 8.290 nan 0.000 0.552 92 G N -1.194 107.439 108.800 -0.279 0.000 2.328 92 G HA2 0.467 4.425 3.960 -0.004 0.000 0.295 92 G HA3 0.467 4.425 3.960 -0.004 0.000 0.295 92 G C -1.514 173.526 174.900 0.233 0.000 1.413 92 G CA -0.372 44.775 45.100 0.077 0.000 0.817 92 G HN 0.888 nan 8.290 nan 0.000 0.546 93 I N -2.075 118.653 120.570 0.263 0.000 2.686 93 I HA 0.839 5.007 4.170 -0.004 0.000 0.295 93 I C -1.160 175.139 176.117 0.305 0.000 1.114 93 I CA -1.424 60.031 61.300 0.259 0.000 1.038 93 I CB 2.402 40.499 38.000 0.161 0.000 1.238 93 I HN 0.427 nan 8.210 nan 0.000 0.420 94 I N 6.104 126.829 120.570 0.258 0.000 2.447 94 I HA 0.386 4.554 4.170 -0.004 0.000 0.287 94 I C -0.860 175.360 176.117 0.172 0.000 1.023 94 I CA -0.579 60.841 61.300 0.200 0.000 1.083 94 I CB 2.157 40.230 38.000 0.122 0.000 1.245 94 I HN 0.451 nan 8.210 nan 0.000 0.434 95 L N 7.199 128.513 121.223 0.151 0.000 2.313 95 L HA 0.435 4.773 4.340 -0.004 0.000 0.273 95 L C -0.437 176.533 176.870 0.167 0.000 1.028 95 L CA -0.824 54.108 54.840 0.153 0.000 0.871 95 L CB 1.174 43.297 42.059 0.106 0.000 1.242 95 L HN 0.285 nan 8.230 nan 0.000 0.434 96 V N 2.007 122.057 119.914 0.227 0.000 2.427 96 V HA 0.089 4.207 4.120 -0.004 0.000 0.268 96 V C 0.956 177.284 176.094 0.389 0.000 1.046 96 V CA -0.062 62.374 62.300 0.226 0.000 0.970 96 V CB 0.927 32.869 31.823 0.199 0.000 1.001 96 V HN 1.000 nan 8.190 nan 0.000 0.476 97 S N 2.637 118.559 115.700 0.370 0.000 3.641 97 S HA -0.146 4.322 4.470 -0.004 0.000 0.346 97 S C 0.926 175.778 174.600 0.419 0.000 1.074 97 S CA 0.442 58.900 58.200 0.429 0.000 1.026 97 S CB -1.339 62.163 63.200 0.503 0.000 0.908 97 S HN 1.418 nan 8.310 nan 0.000 0.479 98 G N 0.491 109.471 108.800 0.300 0.000 2.544 98 G HA2 0.526 4.483 3.960 -0.004 0.000 0.242 98 G HA3 0.526 4.483 3.960 -0.004 0.000 0.242 98 G C -0.350 174.739 174.900 0.316 0.000 1.247 98 G CA -0.179 45.051 45.100 0.217 0.000 0.840 98 G HN 0.854 nan 8.290 nan 0.000 0.578 99 F N -1.829 118.160 119.950 0.064 0.000 2.693 99 F HA 0.689 5.214 4.527 -0.003 0.000 0.309 99 F C -0.025 175.761 175.800 -0.023 0.000 1.129 99 F CA -1.068 56.977 58.000 0.075 0.000 0.948 99 F CB 1.806 40.925 39.000 0.197 0.000 1.315 99 F HN 0.638 nan 8.300 nan 0.000 0.447 100 A N 1.628 124.446 122.820 -0.002 0.000 2.568 100 A HA 0.474 4.791 4.320 -0.004 0.000 0.287 100 A C -0.439 177.230 177.584 0.142 0.000 0.967 100 A CA -0.302 51.617 52.037 -0.198 0.000 1.004 100 A CB -0.109 18.538 19.000 -0.588 0.000 1.233 100 A HN 0.773 nan 8.150 nan 0.000 0.513 101 K N -1.337 119.218 120.400 0.259 0.000 2.522 101 K HA 0.604 4.922 4.320 -0.004 0.000 0.275 101 K C -0.436 176.343 176.600 0.299 0.000 1.006 101 K CA -0.471 55.931 56.287 0.191 0.000 0.890 101 K CB 0.902 33.371 32.500 -0.053 0.000 1.475 101 K HN 0.055 nan 8.250 nan 0.000 0.441 102 S N 0.949 116.767 115.700 0.197 0.000 2.558 102 S HA 0.079 4.546 4.470 -0.004 0.000 0.293 102 S C 0.106 174.850 174.600 0.240 0.000 1.292 102 S CA -0.496 57.821 58.200 0.194 0.000 1.063 102 S CB -0.308 62.961 63.200 0.116 0.000 0.831 102 S HN 0.436 nan 8.310 nan 0.000 0.499 103 L N 7.696 128.981 121.223 0.103 0.000 2.261 103 L HA 0.276 4.614 4.340 -0.004 0.000 0.289 103 L C -1.491 175.359 176.870 -0.032 0.000 1.059 103 L CA -1.909 52.909 54.840 -0.037 0.000 0.816 103 L CB 0.993 42.859 42.059 -0.322 0.000 1.191 103 L HN 0.561 nan 8.230 nan 0.000 0.431 104 P HA -0.173 nan 4.420 nan 0.000 0.217 104 P C 1.415 178.683 177.300 -0.053 0.000 1.148 104 P CA 1.239 64.334 63.100 -0.008 0.000 0.828 104 P CB 0.131 31.837 31.700 0.010 0.000 0.783 105 T N -4.645 109.847 114.554 -0.103 0.000 3.100 105 T HA 0.140 4.487 4.350 -0.004 0.000 0.253 105 T C 0.744 175.383 174.700 -0.101 0.000 1.118 105 T CA 0.302 62.344 62.100 -0.096 0.000 1.058 105 T CB -0.496 68.305 68.868 -0.113 0.000 0.953 105 T HN 0.017 nan 8.240 nan 0.000 0.515 106 L N 1.496 122.643 121.223 -0.128 0.000 2.725 106 L HA 0.365 4.703 4.340 -0.004 0.000 0.270 106 L C 0.125 176.919 176.870 -0.127 0.000 1.422 106 L CA -0.605 54.139 54.840 -0.160 0.000 0.770 106 L CB 0.803 42.719 42.059 -0.238 0.000 1.081 106 L HN 0.159 nan 8.230 nan 0.000 0.527 110 D N 1.966 122.416 120.400 0.083 0.000 2.221 110 D HA -0.193 4.445 4.640 -0.004 0.000 0.204 110 D C 1.899 178.276 176.300 0.127 0.000 0.982 110 D CA 1.822 55.889 54.000 0.112 0.000 0.857 110 D CB 0.241 41.080 40.800 0.064 0.000 0.934 110 D HN 0.687 nan 8.370 nan 0.000 0.475 111 E N -0.385 119.885 120.200 0.116 0.000 2.268 111 E HA -0.163 4.185 4.350 -0.004 0.000 0.195 111 E C 1.619 178.218 176.600 -0.001 0.000 0.995 111 E CA 0.551 56.969 56.400 0.030 0.000 0.836 111 E CB -0.568 29.110 29.700 -0.037 0.000 0.763 111 E HN 0.267 nan 8.360 nan 0.000 0.491 112 F N 1.882 121.816 119.950 -0.026 0.000 2.407 112 F HA -0.035 4.490 4.527 -0.004 0.000 0.299 112 F C 2.111 177.956 175.800 0.074 0.000 1.097 112 F CA 1.512 59.502 58.000 -0.018 0.000 1.422 112 F CB 0.372 39.333 39.000 -0.065 0.000 1.067 112 F HN 0.182 nan 8.300 nan 0.000 0.539 113 T N -3.200 111.519 114.554 0.275 0.000 3.043 113 T HA 0.100 4.448 4.350 -0.004 0.000 0.272 113 T C 0.423 175.229 174.700 0.177 0.000 0.990 113 T CA -0.573 61.718 62.100 0.318 0.000 0.897 113 T CB -0.402 68.687 68.868 0.370 0.000 1.111 113 T HN 0.270 nan 8.240 nan 0.000 0.529 114 Q N 1.588 121.428 119.800 0.066 0.000 2.304 114 Q HA 0.505 4.842 4.340 -0.004 0.000 0.260 114 Q C 0.366 176.318 176.000 -0.079 0.000 0.965 114 Q CA 0.061 55.872 55.803 0.013 0.000 0.898 114 Q CB 0.293 29.032 28.738 0.003 0.000 1.196 114 Q HN 0.575 nan 8.270 nan 0.000 0.402 115 G N 1.911 110.672 108.800 -0.065 0.000 2.712 115 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.686 115 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.686 115 G C -0.724 174.085 174.900 -0.152 0.000 1.181 115 G CA -0.395 44.631 45.100 -0.123 0.000 0.762 115 G HN 0.726 nan 8.290 nan 0.000 0.641 116 S N 0.333 115.969 115.700 -0.107 0.000 2.573 116 S HA 0.565 5.033 4.470 -0.004 0.000 0.277 116 S C 0.214 174.667 174.600 -0.244 0.000 1.346 116 S CA 0.242 58.406 58.200 -0.061 0.000 1.034 116 S CB 0.409 63.579 63.200 -0.051 0.000 0.879 116 S HN 0.501 nan 8.310 nan 0.000 0.528 117 F N 0.819 120.647 119.950 -0.203 0.000 2.432 117 F HA 0.257 4.781 4.527 -0.004 0.000 0.329 117 F C 0.761 176.284 175.800 -0.461 0.000 1.076 117 F CA -0.881 56.966 58.000 -0.255 0.000 1.018 117 F CB 0.845 39.760 39.000 -0.141 0.000 1.201 117 F HN 0.384 nan 8.300 nan 0.000 0.489 118 D N 1.453 121.766 120.400 -0.146 0.000 2.422 118 D HA 0.091 4.729 4.640 -0.004 0.000 0.227 118 D C 0.885 177.140 176.300 -0.076 0.000 1.190 118 D CA 0.238 54.148 54.000 -0.150 0.000 0.905 118 D CB 0.012 40.764 40.800 -0.080 0.000 1.034 118 D HN 0.559 nan 8.370 nan 0.000 0.507 119 H N 1.563 120.671 119.070 0.064 0.000 2.387 119 H HA -0.129 4.425 4.556 -0.004 0.000 0.299 119 H C 1.793 177.130 175.328 0.016 0.000 1.090 119 H CA 1.299 57.370 56.048 0.038 0.000 1.332 119 H CB 0.373 30.148 29.762 0.021 0.000 1.386 119 H HN 0.453 nan 8.280 nan 0.000 0.516 120 Q N 1.162 121.022 119.800 0.100 0.000 2.084 120 Q HA -0.207 4.131 4.340 -0.004 0.000 0.202 120 Q C 2.145 178.163 176.000 0.030 0.000 0.978 120 Q CA 1.505 57.340 55.803 0.053 0.000 0.844 120 Q CB 0.121 28.877 28.738 0.031 0.000 0.898 120 Q HN 0.146 nan 8.270 nan 0.000 0.426 121 K N 0.723 121.135 120.400 0.021 0.000 2.057 121 K HA -0.112 4.206 4.320 -0.004 0.000 0.207 121 K C 1.735 178.343 176.600 0.014 0.000 1.049 121 K CA 1.535 57.826 56.287 0.007 0.000 0.931 121 K CB -0.379 32.118 32.500 -0.005 0.000 0.714 121 K HN 0.330 nan 8.250 nan 0.000 0.440 122 I N 0.350 120.944 120.570 0.040 0.000 2.179 122 I HA -0.270 3.898 4.170 -0.004 0.000 0.242 122 I C 2.180 178.312 176.117 0.025 0.000 1.088 122 I CA 1.290 62.617 61.300 0.045 0.000 1.357 122 I CB -0.270 37.780 38.000 0.082 0.000 1.051 122 I HN 0.120 nan 8.210 nan 0.000 0.409 123 I N 0.416 121.002 120.570 0.028 0.000 2.208 123 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 123 I C 2.317 178.424 176.117 -0.018 0.000 1.097 123 I CA 1.330 62.632 61.300 0.004 0.000 1.363 123 I CB -0.380 37.625 38.000 0.009 0.000 1.051 123 I HN 0.240 nan 8.210 nan 0.000 0.413 124 E N 0.189 120.381 120.200 -0.013 0.000 2.427 124 E HA -0.040 4.308 4.350 -0.004 0.000 0.196 124 E C 2.054 178.635 176.600 -0.033 0.000 1.028 124 E CA 0.514 56.899 56.400 -0.025 0.000 0.864 124 E CB 0.063 29.752 29.700 -0.018 0.000 0.813 124 E HN 0.353 nan 8.360 nan 0.000 0.514 125 S N -0.161 115.523 115.700 -0.027 0.000 2.524 125 S HA 0.243 4.711 4.470 -0.004 0.000 0.216 125 S C 0.606 175.182 174.600 -0.039 0.000 0.987 125 S CA 0.192 58.374 58.200 -0.031 0.000 0.909 125 S CB 0.590 63.778 63.200 -0.021 0.000 0.781 125 S HN 0.223 nan 8.310 nan 0.000 0.521 126 A N 0.923 123.713 122.820 -0.049 0.000 2.476 126 A HA 0.515 4.833 4.320 -0.004 0.000 0.280 126 A C 0.600 178.110 177.584 -0.123 0.000 1.081 126 A CA -0.664 51.333 52.037 -0.067 0.000 0.753 126 A CB 1.067 20.056 19.000 -0.019 0.000 1.248 126 A HN 0.119 nan 8.150 nan 0.000 0.424 127 K N 1.182 121.467 120.400 -0.191 0.000 2.057 127 K HA -0.085 4.232 4.320 -0.004 0.000 0.207 127 K C -0.051 176.231 176.600 -0.530 0.000 1.049 127 K CA 1.280 57.359 56.287 -0.348 0.000 0.931 127 K CB -0.107 32.159 32.500 -0.391 0.000 0.714 127 K HN 0.810 nan 8.250 nan 0.000 0.440 128 H N 0.336 119.243 119.070 -0.271 0.000 2.489 128 H HA 0.372 4.926 4.556 -0.005 0.000 0.343 128 H C -0.690 174.450 175.328 -0.314 0.000 1.086 128 H CA -0.625 55.133 56.048 -0.482 0.000 1.198 128 H CB 1.514 30.516 29.762 -1.267 0.000 1.490 128 H HN 0.084 nan 8.280 nan 0.000 0.504 129 R N 1.438 121.935 120.500 -0.004 0.000 2.574 129 R HA 0.757 5.095 4.340 -0.004 0.000 0.288 129 R C -1.205 175.226 176.300 0.217 0.000 1.004 129 R CA -0.902 55.268 56.100 0.116 0.000 0.895 129 R CB 2.596 32.928 30.300 0.053 0.000 1.191 129 R HN 0.650 nan 8.270 nan 0.000 0.444 130 A N 1.954 124.937 122.820 0.271 0.000 2.549 130 A HA 0.684 5.002 4.320 -0.004 0.000 0.297 130 A C -1.312 176.391 177.584 0.199 0.000 1.061 130 A CA -0.684 51.520 52.037 0.278 0.000 0.690 130 A CB 1.976 21.221 19.000 0.408 0.000 1.287 130 A HN 0.353 nan 8.150 nan 0.000 0.402 131 V N 2.513 122.533 119.914 0.176 0.000 2.448 131 V HA 0.481 4.599 4.120 -0.004 0.000 0.295 131 V C -0.520 175.687 176.094 0.187 0.000 1.025 131 V CA -0.205 62.178 62.300 0.139 0.000 0.859 131 V CB 1.399 33.268 31.823 0.075 0.000 0.988 131 V HN 0.706 nan 8.190 nan 0.000 0.431 132 I N 4.125 124.778 120.570 0.138 0.000 2.378 132 I HA 0.832 5.000 4.170 -0.004 0.000 0.291 132 I C 0.127 176.357 176.117 0.189 0.000 0.992 132 I CA -0.393 60.974 61.300 0.111 0.000 1.154 132 I CB 1.792 39.703 38.000 -0.149 0.000 1.315 132 I HN 0.721 nan 8.210 nan 0.000 0.448 133 A N 4.049 127.085 122.820 0.359 0.000 2.549 133 A HA 0.679 4.997 4.320 -0.004 0.000 0.297 133 A C -0.819 177.111 177.584 0.577 0.000 1.061 133 A CA -0.560 51.789 52.037 0.521 0.000 0.690 133 A CB 2.042 21.269 19.000 0.378 0.000 1.287 133 A HN 0.557 nan 8.150 nan 0.000 0.402 134 S N 0.487 116.432 115.700 0.408 0.000 2.457 134 S HA 0.351 4.819 4.470 -0.004 0.000 0.289 134 S C 0.951 175.562 174.600 0.017 0.000 1.163 134 S CA -0.397 57.821 58.200 0.030 0.000 1.078 134 S CB 1.124 64.055 63.200 -0.448 0.000 0.987 134 S HN 0.706 nan 8.310 nan 0.000 0.482 135 K N 2.996 123.240 120.400 -0.261 0.000 2.152 135 K HA -0.092 4.226 4.320 -0.004 0.000 0.206 135 K C 0.852 177.337 176.600 -0.191 0.000 1.048 135 K CA 2.107 58.123 56.287 -0.452 0.000 0.933 135 K CB -0.159 31.983 32.500 -0.598 0.000 0.721 135 K HN 0.806 nan 8.250 nan 0.000 0.447 136 D N -0.871 119.443 120.400 -0.142 0.000 2.388 136 D HA -0.012 4.625 4.640 -0.004 0.000 0.221 136 D C -0.522 175.741 176.300 -0.061 0.000 1.133 136 D CA -0.340 53.619 54.000 -0.069 0.000 0.831 136 D CB -0.405 40.397 40.800 0.003 0.000 0.962 136 D HN -0.005 nan 8.370 nan 0.000 0.502 137 D N 1.235 121.597 120.400 -0.063 0.000 2.412 137 D HA -0.045 4.593 4.640 -0.004 0.000 0.257 137 D C 0.633 176.872 176.300 -0.103 0.000 1.217 137 D CA 0.211 54.172 54.000 -0.064 0.000 0.897 137 D CB 0.978 41.780 40.800 0.002 0.000 1.132 137 D HN 0.040 nan 8.370 nan 0.000 0.493 138 Q N 3.313 123.040 119.800 -0.123 0.000 2.319 138 Q HA 0.151 4.489 4.340 -0.004 0.000 0.202 138 Q C 1.332 177.198 176.000 -0.223 0.000 0.896 138 Q CA 0.060 55.776 55.803 -0.145 0.000 0.942 138 Q CB 0.786 29.466 28.738 -0.096 0.000 1.083 138 Q HN 0.659 nan 8.270 nan 0.000 0.510 139 I N -0.969 119.407 120.570 -0.324 0.000 2.900 139 I HA 0.019 4.187 4.170 -0.004 0.000 0.251 139 I C 0.449 176.255 176.117 -0.518 0.000 1.102 139 I CA 0.382 61.410 61.300 -0.454 0.000 1.457 139 I CB 0.693 38.275 38.000 -0.697 0.000 1.285 139 I HN -0.249 nan 8.210 nan 0.000 0.459 140 V N 3.787 123.406 119.914 -0.491 0.000 2.294 140 V HA 0.283 4.401 4.120 -0.004 0.000 0.272 140 V C -2.390 173.504 176.094 -0.333 0.000 1.027 140 V CA -1.648 60.397 62.300 -0.424 0.000 0.823 140 V CB 0.413 32.145 31.823 -0.151 0.000 1.030 140 V HN 0.024 nan 8.190 nan 0.000 0.457 141 P HA 0.030 nan 4.420 nan 0.000 0.265 141 P C 0.729 177.971 177.300 -0.097 0.000 1.193 141 P CA -0.031 62.839 63.100 -0.383 0.000 0.765 141 P CB 0.444 31.738 31.700 -0.676 0.000 0.823 142 F N 3.788 123.696 119.950 -0.070 0.000 2.115 142 F HA -0.318 4.207 4.527 -0.004 0.000 0.300 142 F C 2.198 178.054 175.800 0.093 0.000 1.092 142 F CA 2.612 60.627 58.000 0.025 0.000 1.245 142 F CB -0.714 38.291 39.000 0.008 0.000 0.995 142 F HN 0.338 nan 8.300 nan 0.000 0.481 143 S N -0.145 115.615 115.700 0.101 0.000 2.400 143 S HA -0.239 4.229 4.470 -0.004 0.000 0.232 143 S C 1.989 176.678 174.600 0.148 0.000 1.025 143 S CA 1.278 59.527 58.200 0.082 0.000 0.993 143 S CB -1.386 61.944 63.200 0.216 0.000 0.808 143 S HN 0.303 nan 8.310 nan 0.000 0.478 144 F N 2.452 122.356 119.950 -0.076 0.000 2.234 144 F HA 0.105 4.630 4.527 -0.004 0.000 0.299 144 F C 2.857 178.623 175.800 -0.057 0.000 1.087 144 F CA 0.321 58.301 58.000 -0.033 0.000 1.340 144 F CB -1.180 37.833 39.000 0.023 0.000 1.031 144 F HN 0.217 nan 8.300 nan 0.000 0.500 145 S N -0.571 115.176 115.700 0.078 0.000 2.395 145 S HA -0.138 4.330 4.470 -0.004 0.000 0.225 145 S C 2.034 176.531 174.600 -0.170 0.000 1.027 145 S CA 0.831 59.018 58.200 -0.022 0.000 0.965 145 S CB -0.135 63.053 63.200 -0.021 0.000 0.812 145 S HN 0.306 nan 8.310 nan 0.000 0.482 146 K N 1.236 121.418 120.400 -0.364 0.000 2.057 146 K HA -0.138 4.180 4.320 -0.004 0.000 0.206 146 K C 1.351 177.851 176.600 -0.166 0.000 1.050 146 K CA 1.539 57.629 56.287 -0.329 0.000 0.935 146 K CB -0.113 32.116 32.500 -0.451 0.000 0.715 146 K HN 0.081 nan 8.250 nan 0.000 0.439 147 D N 0.800 121.126 120.400 -0.124 0.000 2.104 147 D HA -0.184 4.453 4.640 -0.004 0.000 0.194 147 D C 1.806 178.031 176.300 -0.126 0.000 0.994 147 D CA 0.962 54.898 54.000 -0.106 0.000 0.830 147 D CB -0.215 40.526 40.800 -0.098 0.000 0.959 147 D HN 0.160 nan 8.370 nan 0.000 0.452 148 L N 0.779 121.938 121.223 -0.107 0.000 2.046 148 L HA -0.056 4.282 4.340 -0.004 0.000 0.208 148 L C 2.066 178.857 176.870 -0.132 0.000 1.077 148 L CA 1.955 56.717 54.840 -0.130 0.000 0.747 148 L CB -0.928 41.078 42.059 -0.089 0.000 0.896 148 L HN -0.008 nan 8.230 nan 0.000 0.432 149 A N -0.920 121.840 122.820 -0.100 0.000 1.917 149 A HA -0.300 4.017 4.320 -0.004 0.000 0.219 149 A C 2.186 179.711 177.584 -0.098 0.000 1.182 149 A CA 2.099 54.087 52.037 -0.082 0.000 0.633 149 A CB -0.635 18.321 19.000 -0.073 0.000 0.819 149 A HN 0.698 nan 8.150 nan 0.000 0.448 150 Q N -0.854 118.877 119.800 -0.115 0.000 2.079 150 Q HA -0.210 4.128 4.340 -0.004 0.000 0.200 150 Q C 2.320 178.222 176.000 -0.163 0.000 0.974 150 Q CA 1.645 57.379 55.803 -0.116 0.000 0.840 150 Q CB -0.222 28.453 28.738 -0.104 0.000 0.898 150 Q HN 0.778 nan 8.270 nan 0.000 0.430 151 Q N 0.337 119.986 119.800 -0.252 0.000 2.124 151 Q HA -0.127 4.210 4.340 -0.004 0.000 0.202 151 Q C 1.696 177.462 176.000 -0.389 0.000 0.977 151 Q CA 1.221 56.732 55.803 -0.486 0.000 0.850 151 Q CB -0.076 28.203 28.738 -0.766 0.000 0.901 151 Q HN 0.562 nan 8.270 nan 0.000 0.429 152 I N -2.902 117.542 120.570 -0.211 0.000 3.877 152 I HA 0.273 4.441 4.170 -0.004 0.000 0.332 152 I C -0.522 175.564 176.117 -0.052 0.000 1.525 152 I CA -0.394 60.854 61.300 -0.086 0.000 1.146 152 I CB 0.322 38.297 38.000 -0.040 0.000 1.137 152 I HN -0.100 nan 8.210 nan 0.000 0.424 153 D N 2.611 122.973 120.400 -0.064 0.000 2.740 153 D HA -0.220 4.418 4.640 -0.004 0.000 0.231 153 D C 0.083 176.370 176.300 -0.022 0.000 1.194 153 D CA 1.010 54.985 54.000 -0.041 0.000 0.673 153 D CB -0.479 40.303 40.800 -0.030 0.000 0.995 153 D HN 0.724 nan 8.370 nan 0.000 0.411 154 A N 0.510 123.318 122.820 -0.020 0.000 2.325 154 A HA 0.814 5.132 4.320 -0.004 0.000 0.333 154 A C 0.406 177.991 177.584 0.000 0.000 1.155 154 A CA -0.077 51.969 52.037 0.015 0.000 0.814 154 A CB 1.501 20.519 19.000 0.030 0.000 1.206 154 A HN 0.846 nan 8.150 nan 0.000 0.482 155 A N 1.171 124.007 122.820 0.027 0.000 2.492 155 A HA 0.458 4.776 4.320 -0.004 0.000 0.254 155 A C -0.225 177.284 177.584 -0.126 0.000 1.091 155 A CA 0.026 52.019 52.037 -0.073 0.000 0.768 155 A CB -0.318 18.674 19.000 -0.012 0.000 1.028 155 A HN 1.389 nan 8.150 nan 0.000 0.498 156 L N 3.567 124.646 121.223 -0.240 0.000 2.296 156 L HA 0.617 4.955 4.340 -0.004 0.000 0.286 156 L C -1.409 175.273 176.870 -0.314 0.000 1.023 156 L CA -0.173 54.581 54.840 -0.143 0.000 0.812 156 L CB 0.772 42.788 42.059 -0.072 0.000 1.223 156 L HN 0.572 nan 8.230 nan 0.000 0.421 157 Y N 3.628 123.976 120.300 0.079 0.000 2.345 157 Y HA 0.404 4.951 4.550 -0.004 0.000 0.331 157 Y C 0.056 176.047 175.900 0.151 0.000 0.959 157 Y CA -0.558 57.590 58.100 0.079 0.000 1.204 157 Y CB 1.236 39.705 38.460 0.016 0.000 1.135 157 Y HN 0.577 nan 8.280 nan 0.000 0.477 158 E N 2.944 123.310 120.200 0.277 0.000 2.227 158 E HA 0.531 4.879 4.350 -0.004 0.000 0.282 158 E C -1.446 175.237 176.600 0.138 0.000 1.015 158 E CA -0.548 56.005 56.400 0.254 0.000 0.823 158 E CB 0.993 30.755 29.700 0.104 0.000 1.081 158 E HN 0.428 nan 8.360 nan 0.000 0.396 159 V N 5.573 125.566 119.914 0.132 0.000 2.378 159 V HA 0.048 4.165 4.120 -0.004 0.000 0.288 159 V C 1.113 177.155 176.094 -0.087 0.000 1.016 159 V CA -0.441 61.909 62.300 0.083 0.000 0.840 159 V CB 1.259 33.226 31.823 0.240 0.000 0.994 159 V HN 0.887 nan 8.190 nan 0.000 0.431 160 Q N 2.744 122.440 119.800 -0.172 0.000 2.084 160 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 160 Q C 0.187 175.842 176.000 -0.575 0.000 0.978 160 Q CA 1.386 56.945 55.803 -0.407 0.000 0.844 160 Q CB 0.190 28.672 28.738 -0.428 0.000 0.898 160 Q HN 0.780 nan 8.270 nan 0.000 0.426 161 H N -1.434 117.608 119.070 -0.047 0.000 2.541 161 H HA 0.286 4.839 4.556 -0.004 0.000 0.246 161 H C -0.161 175.158 175.328 -0.014 0.000 1.341 161 H CA 0.145 56.169 56.048 -0.040 0.000 1.469 161 H CB 1.077 30.831 29.762 -0.013 0.000 1.472 161 H HN 0.317 nan 8.280 nan 0.000 0.503 162 G N 0.425 109.148 108.800 -0.128 0.000 3.192 162 G HA2 0.295 4.253 3.960 -0.004 0.000 0.239 162 G HA3 0.295 4.253 3.960 -0.004 0.000 0.239 162 G C 1.126 175.593 174.900 -0.722 0.000 1.084 162 G CA 0.202 44.995 45.100 -0.511 0.000 0.784 162 G HN 0.778 nan 8.290 nan 0.000 0.540 163 G N 0.953 109.593 108.800 -0.267 0.000 2.672 163 G HA2 -0.412 3.545 3.960 -0.004 0.000 0.324 163 G HA3 -0.412 3.545 3.960 -0.004 0.000 0.324 163 G C 0.669 175.400 174.900 -0.282 0.000 1.286 163 G CA 1.007 46.002 45.100 -0.175 0.000 1.004 163 G HN 0.838 nan 8.290 nan 0.000 0.548 164 H N 0.110 119.003 119.070 -0.294 0.000 2.486 164 H HA 0.466 5.020 4.556 -0.004 0.000 0.284 164 H C 0.717 176.044 175.328 -0.003 0.000 1.103 164 H CA -0.370 55.581 56.048 -0.162 0.000 1.089 164 H CB -0.707 29.046 29.762 -0.014 0.000 1.603 164 H HN 0.772 nan 8.280 nan 0.000 0.557 165 F N -0.460 119.281 119.950 -0.347 0.000 3.039 165 F HA -0.260 4.265 4.527 -0.003 0.000 0.287 165 F C -0.601 175.098 175.800 -0.169 0.000 0.956 165 F CA 0.361 57.999 58.000 -0.603 0.000 0.971 165 F CB -2.128 36.570 39.000 -0.504 0.000 0.943 165 F HN 0.136 nan 8.300 nan 0.000 0.766 166 L N 0.447 121.702 121.223 0.054 0.000 2.344 166 L HA 0.328 4.665 4.340 -0.004 0.000 0.272 166 L C 1.792 178.802 176.870 0.233 0.000 1.035 166 L CA -0.692 54.097 54.840 -0.086 0.000 0.807 166 L CB 1.191 43.222 42.059 -0.047 0.000 1.237 166 L HN 0.320 nan 8.230 nan 0.000 0.442 167 E N -0.285 120.122 120.200 0.346 0.000 2.118 167 E HA -0.244 4.104 4.350 -0.004 0.000 0.195 167 E C 0.302 176.988 176.600 0.144 0.000 0.992 167 E CA 1.582 58.129 56.400 0.245 0.000 0.804 167 E CB -0.032 29.781 29.700 0.187 0.000 0.741 167 E HN 0.622 nan 8.360 nan 0.000 0.458 168 D N 0.968 121.455 120.400 0.145 0.000 2.363 168 D HA -0.025 4.613 4.640 -0.004 0.000 0.220 168 D C 0.729 177.075 176.300 0.077 0.000 0.994 168 D CA 0.582 54.635 54.000 0.088 0.000 0.890 168 D CB 0.152 41.003 40.800 0.084 0.000 0.906 168 D HN 0.425 nan 8.370 nan 0.000 0.530 169 E N -0.932 119.344 120.200 0.128 0.000 2.481 169 E HA 0.290 4.638 4.350 -0.004 0.000 0.198 169 E C 1.177 177.760 176.600 -0.027 0.000 1.027 169 E CA 0.157 56.634 56.400 0.128 0.000 0.900 169 E CB 0.815 30.690 29.700 0.290 0.000 0.993 169 E HN 0.179 nan 8.360 nan 0.000 0.482 170 G N 1.000 109.759 108.800 -0.069 0.000 2.179 170 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.220 170 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.220 170 G C 0.100 174.796 174.900 -0.340 0.000 0.990 170 G CA -0.516 44.434 45.100 -0.250 0.000 0.646 170 G HN 0.238 nan 8.290 nan 0.000 0.517 171 F N 2.920 122.885 119.950 0.026 0.000 2.669 171 F HA 0.359 4.883 4.527 -0.004 0.000 0.353 171 F C 2.003 177.865 175.800 0.103 0.000 1.192 171 F CA 0.715 58.751 58.000 0.060 0.000 1.317 171 F CB 0.338 39.432 39.000 0.157 0.000 1.652 171 F HN 0.141 nan 8.300 nan 0.000 0.608 172 T N -3.645 110.953 114.554 0.073 0.000 3.129 172 T HA 0.105 4.453 4.350 -0.004 0.000 0.251 172 T C 0.685 175.382 174.700 -0.005 0.000 1.117 172 T CA 0.347 62.480 62.100 0.055 0.000 1.034 172 T CB -0.207 68.668 68.868 0.012 0.000 0.968 172 T HN 0.300 nan 8.240 nan 0.000 0.526 173 S N 0.294 115.871 115.700 -0.205 0.000 2.627 173 S HA 0.760 5.227 4.470 -0.004 0.000 0.283 173 S C -1.347 172.958 174.600 -0.491 0.000 1.127 173 S CA -1.048 56.726 58.200 -0.710 0.000 0.863 173 S CB 2.194 64.480 63.200 -1.524 0.000 1.121 173 S HN 0.165 nan 8.310 nan 0.000 0.479 174 L N 1.609 122.396 121.223 -0.728 0.000 2.422 174 L HA 0.481 4.819 4.340 -0.004 0.000 0.263 174 L C -2.522 174.125 176.870 -0.372 0.000 1.372 174 L CA -1.365 53.171 54.840 -0.507 0.000 0.857 174 L CB 1.206 42.770 42.059 -0.826 0.000 1.024 174 L HN 0.462 nan 8.230 nan 0.000 0.507 175 P HA -0.132 nan 4.420 nan 0.000 0.216 175 P C 1.835 179.142 177.300 0.012 0.000 1.150 175 P CA 1.362 64.470 63.100 0.013 0.000 0.843 175 P CB 0.350 32.038 31.700 -0.021 0.000 0.787 176 I N -0.873 119.610 120.570 -0.145 0.000 2.264 176 I HA -0.241 3.927 4.170 -0.004 0.000 0.248 176 I C 1.747 177.678 176.117 -0.309 0.000 1.111 176 I CA 1.478 62.638 61.300 -0.233 0.000 1.382 176 I CB -0.163 37.679 38.000 -0.264 0.000 1.060 176 I HN -0.201 nan 8.210 nan 0.000 0.418 177 V N 0.399 120.127 119.914 -0.310 0.000 2.343 177 V HA -0.325 3.793 4.120 -0.004 0.000 0.247 177 V C 2.240 178.216 176.094 -0.197 0.000 1.051 177 V CA 2.297 64.417 62.300 -0.299 0.000 1.036 177 V CB -1.113 30.502 31.823 -0.346 0.000 0.654 177 V HN 0.617 nan 8.190 nan 0.000 0.451 178 Y N 1.469 121.710 120.300 -0.099 0.000 2.181 178 Y HA -0.233 4.314 4.550 -0.004 0.000 0.288 178 Y C 2.326 178.088 175.900 -0.229 0.000 1.146 178 Y CA 2.051 60.097 58.100 -0.091 0.000 1.164 178 Y CB -0.365 38.139 38.460 0.074 0.000 0.982 178 Y HN 0.299 nan 8.280 nan 0.000 0.515 179 D N -0.406 119.774 120.400 -0.367 0.000 2.117 179 D HA -0.154 4.484 4.640 -0.004 0.000 0.198 179 D C 2.420 178.376 176.300 -0.574 0.000 0.982 179 D CA 1.599 55.325 54.000 -0.457 0.000 0.828 179 D CB -0.337 40.344 40.800 -0.199 0.000 0.967 179 D HN 0.345 nan 8.370 nan 0.000 0.464 180 V N 1.267 120.826 119.914 -0.593 0.000 2.343 180 V HA -0.214 3.903 4.120 -0.004 0.000 0.247 180 V C 2.504 177.967 176.094 -1.052 0.000 1.051 180 V CA 1.013 62.883 62.300 -0.716 0.000 1.036 180 V CB -0.426 30.963 31.823 -0.722 0.000 0.654 180 V HN 0.124 nan 8.190 nan 0.000 0.451 181 L N 0.085 120.700 121.223 -1.014 0.000 2.012 181 L HA -0.177 4.160 4.340 -0.004 0.000 0.210 181 L C 2.498 178.440 176.870 -1.548 0.000 1.073 181 L CA 2.547 56.651 54.840 -1.227 0.000 0.748 181 L CB -1.075 40.524 42.059 -0.766 0.000 0.891 181 L HN 0.334 nan 8.230 nan 0.000 0.431 182 T N -0.927 112.826 114.554 -1.335 0.000 2.833 182 T HA -0.164 4.183 4.350 -0.004 0.000 0.269 182 T C 2.056 176.294 174.700 -0.771 0.000 1.054 182 T CA 1.460 62.831 62.100 -1.214 0.000 1.135 182 T CB -0.419 67.883 68.868 -0.944 0.000 0.869 182 T HN 0.696 nan 8.240 nan 0.000 0.466 183 S N 0.780 116.107 115.700 -0.622 0.000 2.399 183 S HA -0.152 4.316 4.470 -0.004 0.000 0.231 183 S C 1.786 176.261 174.600 -0.209 0.000 1.022 183 S CA 0.806 58.810 58.200 -0.326 0.000 0.983 183 S CB -0.721 62.332 63.200 -0.246 0.000 0.803 183 S HN 0.467 nan 8.310 nan 0.000 0.480 184 Y N 1.259 121.249 120.300 -0.517 0.000 2.224 184 Y HA 0.083 4.631 4.550 -0.004 0.000 0.289 184 Y C 2.100 177.896 175.900 -0.175 0.000 1.146 184 Y CA -0.259 57.529 58.100 -0.520 0.000 1.182 184 Y CB -1.237 36.983 38.460 -0.400 0.000 0.983 184 Y HN 0.266 nan 8.280 nan 0.000 0.524 185 F N 0.042 119.943 119.950 -0.082 0.000 2.234 185 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 185 F C 2.603 178.397 175.800 -0.010 0.000 1.087 185 F CA 0.890 58.858 58.000 -0.053 0.000 1.340 185 F CB -1.578 37.342 39.000 -0.133 0.000 1.031 185 F HN 0.038 nan 8.300 nan 0.000 0.500 186 S N -0.577 115.198 115.700 0.125 0.000 2.387 186 S HA -0.073 4.395 4.470 -0.004 0.000 0.226 186 S C 1.111 175.760 174.600 0.081 0.000 1.026 186 S CA 0.192 58.439 58.200 0.078 0.000 0.972 186 S CB -0.441 62.774 63.200 0.024 0.000 0.814 186 S HN 0.195 nan 8.310 nan 0.000 0.477 187 K N 0.000 120.441 120.400 0.069 0.000 2.780 187 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 187 K CA 0.000 56.348 56.287 0.102 0.000 0.838 187 K CB 0.000 32.544 32.500 0.074 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543