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 2q7n_1_B DATA FIRST_RESID 1 DATA SEQUENCE SPLPITPVNA TcAIRHPcHN NLMNQIRSQL AQLNGSANAL FILYYTAQGE DATA SEQUENCE PFPNNLDKLc GPNVTDFPPF HANGTEKAKL VELYRIVVYL GTSLGNITRD DATA SEQUENCE QKILNPSALS LHSKLNATAD ILRGLLSNVL cRLcSKYHVG HVDVTYGPDT DATA SEQUENCE SGKDVFQKKK LGcQLLGKYK QIIAVLAQAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 P HA 0.320 nan 4.420 nan 0.000 0.261 2 P C -1.351 175.962 177.300 0.021 0.000 1.203 2 P CA 0.002 63.117 63.100 0.025 0.000 0.767 2 P CB -0.038 31.689 31.700 0.046 0.000 0.785 3 L N 6.498 127.727 121.223 0.010 0.000 2.283 3 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 3 L C -1.205 175.663 176.870 -0.004 0.000 1.033 3 L CA -1.449 53.393 54.840 0.003 0.000 0.848 3 L CB 0.994 43.054 42.059 0.002 0.000 1.226 3 L HN 0.312 nan 8.230 nan 0.000 0.429 4 P HA 0.134 nan 4.420 nan 0.000 0.197 4 P C -0.352 176.936 177.300 -0.020 0.000 1.076 4 P CA 0.057 63.145 63.100 -0.021 0.000 0.876 4 P CB 0.238 31.917 31.700 -0.035 0.000 0.705 5 I N -2.526 118.030 120.570 -0.023 0.000 8.150 5 I HA -0.149 4.021 4.170 -0.000 0.000 0.126 5 I C -0.958 175.148 176.117 -0.018 0.000 1.852 5 I CA 0.698 61.988 61.300 -0.017 0.000 2.037 5 I CB -1.469 36.528 38.000 -0.004 0.000 3.778 5 I HN 0.068 nan 8.210 nan 0.000 0.169 6 T N 7.226 121.767 114.554 -0.022 0.000 2.840 6 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 6 T C -2.428 172.261 174.700 -0.018 0.000 0.991 6 T CA -1.319 60.763 62.100 -0.030 0.000 0.964 6 T CB 1.627 70.462 68.868 -0.055 0.000 0.954 6 T HN 0.295 nan 8.240 nan 0.000 0.438 7 P HA 0.247 nan 4.420 nan 0.000 0.271 7 P C 0.588 177.890 177.300 0.002 0.000 1.216 7 P CA -0.432 62.677 63.100 0.015 0.000 0.771 7 P CB 0.779 32.504 31.700 0.042 0.000 0.864 8 V N 1.718 121.642 119.914 0.015 0.000 2.374 8 V HA -0.087 4.033 4.120 -0.000 0.000 0.241 8 V C 0.923 177.038 176.094 0.035 0.000 1.034 8 V CA 1.279 63.583 62.300 0.007 0.000 1.037 8 V CB -1.314 30.515 31.823 0.010 0.000 0.682 8 V HN 0.621 nan 8.190 nan 0.000 0.463 9 N N 2.027 120.749 118.700 0.036 0.000 2.892 9 N HA 0.307 5.047 4.740 -0.000 0.000 0.300 9 N C -0.344 175.194 175.510 0.046 0.000 1.211 9 N CA 0.407 53.479 53.050 0.037 0.000 1.158 9 N CB -0.070 38.429 38.487 0.020 0.000 1.455 9 N HN 0.454 nan 8.380 nan 0.000 0.524 10 A N 1.393 124.268 122.820 0.092 0.000 2.327 10 A HA 0.747 5.067 4.320 -0.000 0.000 0.283 10 A C -0.107 177.519 177.584 0.071 0.000 1.127 10 A CA -0.304 51.800 52.037 0.112 0.000 0.810 10 A CB 0.566 19.724 19.000 0.263 0.000 1.066 10 A HN 0.556 nan 8.150 nan 0.000 0.492 11 T N 0.561 115.134 114.554 0.032 0.000 3.159 11 T HA 0.118 4.468 4.350 -0.000 0.000 0.343 11 T C 0.327 175.020 174.700 -0.011 0.000 1.364 11 T CA -0.443 61.661 62.100 0.008 0.000 1.102 11 T CB 0.834 69.684 68.868 -0.030 0.000 1.263 11 T HN 0.641 nan 8.240 nan 0.000 0.477 12 c N 1.595 120.190 118.600 -0.008 0.000 2.430 12 c HA 0.101 4.671 4.570 -0.000 0.000 0.288 12 c C 2.662 176.737 174.090 -0.026 0.000 1.448 12 c CA 1.381 57.698 56.329 -0.021 0.000 1.784 12 c CB -1.724 40.775 42.510 -0.018 0.000 1.776 12 c HN 0.997 nan 8.230 nan 0.000 0.547 13 A N 0.720 123.521 122.820 -0.031 0.000 1.832 13 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 13 A C 0.819 178.375 177.584 -0.047 0.000 1.204 13 A CA 1.342 53.355 52.037 -0.039 0.000 0.606 13 A CB -0.308 18.661 19.000 -0.051 0.000 0.849 13 A HN 0.649 nan 8.150 nan 0.000 0.445 14 I N -1.567 118.970 120.570 -0.055 0.000 2.439 14 I HA 0.683 4.853 4.170 -0.000 0.000 0.283 14 I C -0.563 175.491 176.117 -0.104 0.000 1.023 14 I CA -0.851 60.399 61.300 -0.082 0.000 1.100 14 I CB 1.664 39.615 38.000 -0.080 0.000 1.238 14 I HN 0.528 nan 8.210 nan 0.000 0.445 15 R N 2.948 123.358 120.500 -0.150 0.000 2.728 15 R HA 0.491 4.830 4.340 -0.000 0.000 0.274 15 R C -1.553 174.606 176.300 -0.235 0.000 1.030 15 R CA -0.986 55.015 56.100 -0.164 0.000 0.876 15 R CB 1.190 31.469 30.300 -0.034 0.000 1.259 15 R HN 0.495 nan 8.270 nan 0.000 0.468 16 H N 1.303 120.376 119.070 0.005 0.000 2.562 16 H HA 0.305 4.861 4.556 -0.000 0.000 0.314 16 H C -1.842 173.478 175.328 -0.014 0.000 1.079 16 H CA -1.444 54.600 56.048 -0.007 0.000 1.349 16 H CB 1.310 31.063 29.762 -0.014 0.000 1.432 16 H HN 0.426 nan 8.280 nan 0.000 0.479 17 P HA 0.084 nan 4.420 nan 0.000 0.272 17 P C -0.175 177.135 177.300 0.016 0.000 1.254 17 P CA -0.250 62.876 63.100 0.044 0.000 0.795 17 P CB 0.850 32.574 31.700 0.040 0.000 1.022 18 c N -2.160 116.442 118.600 0.004 0.000 3.161 18 c HA 0.469 5.038 4.570 -0.000 0.000 0.330 18 c C 1.352 175.460 174.090 0.031 0.000 1.396 18 c CA -0.432 55.866 56.329 -0.052 0.000 1.536 18 c CB 0.676 43.171 42.510 -0.025 0.000 1.978 18 c HN 0.669 nan 8.230 nan 0.000 0.454 19 H N 0.064 119.153 119.070 0.032 0.000 2.849 19 H HA 0.255 4.811 4.556 -0.000 0.000 0.178 19 H C -0.182 175.162 175.328 0.026 0.000 1.509 19 H CA -0.048 56.015 56.048 0.026 0.000 1.586 19 H CB 0.179 29.954 29.762 0.022 0.000 1.446 19 H HN 0.547 nan 8.280 nan 0.000 0.793 20 N N -0.770 118.044 118.700 0.190 0.000 2.531 20 N HA 0.136 4.876 4.740 -0.000 0.000 0.290 20 N C 0.046 175.609 175.510 0.088 0.000 1.257 20 N CA -0.202 52.908 53.050 0.100 0.000 0.863 20 N CB 1.473 39.996 38.487 0.060 0.000 1.320 20 N HN 0.632 nan 8.380 nan 0.000 0.538 21 N N -0.340 118.400 118.700 0.066 0.000 1.710 21 N HA -0.278 4.462 4.740 -0.000 0.000 0.213 21 N C 0.309 175.860 175.510 0.067 0.000 1.023 21 N CA 2.178 55.264 53.050 0.060 0.000 4.075 21 N CB -1.002 37.518 38.487 0.054 0.000 0.686 21 N HN 0.552 nan 8.380 nan 0.000 0.276 22 L N -2.647 118.620 121.223 0.074 0.000 3.542 22 L HA -0.432 3.908 4.340 -0.000 0.000 0.053 22 L C 2.143 179.062 176.870 0.081 0.000 4.355 22 L CA 3.369 58.255 54.840 0.077 0.000 0.629 22 L CB -1.803 40.304 42.059 0.079 0.000 3.504 22 L HN 0.415 nan 8.230 nan 0.000 0.781 23 M N -0.865 118.790 119.600 0.092 0.000 2.073 23 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 23 M C 1.826 178.172 176.300 0.075 0.000 1.070 23 M CA 2.196 57.560 55.300 0.107 0.000 1.103 23 M CB -1.208 31.463 32.600 0.119 0.000 1.321 23 M HN 0.481 nan 8.290 nan 0.000 0.405 24 N N -0.202 118.533 118.700 0.059 0.000 2.571 24 N HA -0.128 4.612 4.740 -0.000 0.000 0.189 24 N C 1.621 177.149 175.510 0.029 0.000 1.154 24 N CA 0.486 53.558 53.050 0.037 0.000 0.907 24 N CB 0.108 38.615 38.487 0.034 0.000 0.977 24 N HN 0.545 nan 8.380 nan 0.000 0.449 25 Q N 0.818 120.642 119.800 0.041 0.000 2.061 25 Q HA 0.037 4.377 4.340 -0.000 0.000 0.195 25 Q C 2.261 178.274 176.000 0.021 0.000 0.967 25 Q CA 0.551 56.376 55.803 0.037 0.000 0.829 25 Q CB 0.189 28.959 28.738 0.053 0.000 0.900 25 Q HN 0.442 nan 8.270 nan 0.000 0.450 26 I N -1.973 118.615 120.570 0.030 0.000 2.830 26 I HA -0.107 4.063 4.170 -0.000 0.000 0.263 26 I C 2.248 178.329 176.117 -0.061 0.000 1.230 26 I CA 0.833 62.141 61.300 0.013 0.000 1.480 26 I CB -0.190 37.854 38.000 0.073 0.000 1.095 26 I HN 0.059 nan 8.210 nan 0.000 0.455 27 R N 1.259 121.724 120.500 -0.059 0.000 2.055 27 R HA -0.142 4.197 4.340 -0.000 0.000 0.228 27 R C 2.616 178.865 176.300 -0.086 0.000 1.143 27 R CA 1.790 57.824 56.100 -0.111 0.000 0.945 27 R CB -0.384 29.879 30.300 -0.061 0.000 0.841 27 R HN 0.437 nan 8.270 nan 0.000 0.429 28 S N 0.306 115.981 115.700 -0.041 0.000 2.359 28 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 28 S C 1.951 176.533 174.600 -0.030 0.000 1.038 28 S CA 1.735 59.918 58.200 -0.028 0.000 1.051 28 S CB -0.236 62.960 63.200 -0.007 0.000 0.944 28 S HN 0.445 nan 8.310 nan 0.000 0.433 29 Q N -0.234 119.554 119.800 -0.020 0.000 2.112 29 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 29 Q C 2.190 178.173 176.000 -0.028 0.000 0.987 29 Q CA 1.536 57.332 55.803 -0.012 0.000 0.858 29 Q CB -0.339 28.400 28.738 0.002 0.000 0.905 29 Q HN 0.439 nan 8.270 nan 0.000 0.420 30 L N 0.551 121.734 121.223 -0.066 0.000 1.948 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 30 L C 2.172 178.986 176.870 -0.093 0.000 1.074 30 L CA 2.287 57.065 54.840 -0.103 0.000 0.753 30 L CB -1.065 40.864 42.059 -0.217 0.000 0.888 30 L HN 0.141 nan 8.230 nan 0.000 0.432 31 A N -1.716 121.041 122.820 -0.106 0.000 2.225 31 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 31 A C 2.182 179.734 177.584 -0.053 0.000 1.164 31 A CA 1.405 53.389 52.037 -0.089 0.000 0.710 31 A CB -0.573 18.375 19.000 -0.087 0.000 0.780 31 A HN 0.670 nan 8.150 nan 0.000 0.473 32 Q N -0.620 119.160 119.800 -0.034 0.000 2.020 32 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 32 Q C 1.906 177.910 176.000 0.006 0.000 0.974 32 Q CA 1.272 57.069 55.803 -0.010 0.000 0.829 32 Q CB -0.188 28.549 28.738 -0.001 0.000 0.894 32 Q HN 0.683 nan 8.270 nan 0.000 0.433 33 L N 1.244 122.479 121.223 0.020 0.000 2.081 33 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 33 L C 2.356 179.244 176.870 0.029 0.000 1.080 33 L CA 1.294 56.180 54.840 0.077 0.000 0.754 33 L CB -0.654 41.478 42.059 0.121 0.000 0.893 33 L HN 0.387 nan 8.230 nan 0.000 0.433 34 N N -0.017 118.651 118.700 -0.054 0.000 2.149 34 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 34 N C 1.765 177.238 175.510 -0.061 0.000 1.019 34 N CA 1.253 54.236 53.050 -0.111 0.000 0.857 34 N CB -0.020 38.397 38.487 -0.118 0.000 0.997 34 N HN 0.398 nan 8.380 nan 0.000 0.426 35 G N 0.857 109.643 108.800 -0.023 0.000 2.666 35 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.215 35 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.215 35 G C 1.613 176.529 174.900 0.027 0.000 1.294 35 G CA 2.006 47.106 45.100 -0.000 0.000 0.811 35 G HN 0.536 nan 8.290 nan 0.000 0.594 36 S N 1.854 117.586 115.700 0.053 0.000 2.401 36 S HA -0.244 4.226 4.470 -0.000 0.000 0.236 36 S C 2.544 177.216 174.600 0.120 0.000 1.058 36 S CA 2.949 61.201 58.200 0.086 0.000 1.151 36 S CB -1.263 62.001 63.200 0.106 0.000 1.049 36 S HN 1.590 nan 8.310 nan 0.000 0.432 37 A N 3.089 126.000 122.820 0.152 0.000 2.262 37 A HA -0.487 3.833 4.320 -0.000 0.000 0.280 37 A C 2.004 179.700 177.584 0.186 0.000 3.215 37 A CA 2.955 55.091 52.037 0.165 0.000 1.023 37 A CB -2.151 16.776 19.000 -0.122 0.000 0.585 37 A HN 0.819 nan 8.150 nan 0.000 0.462 38 N N -0.412 118.349 118.700 0.102 0.000 2.055 38 N HA -0.267 4.473 4.740 -0.000 0.000 0.200 38 N C 1.982 177.631 175.510 0.232 0.000 1.037 38 N CA 2.502 55.647 53.050 0.160 0.000 0.881 38 N CB -0.368 38.175 38.487 0.094 0.000 1.075 38 N HN 0.710 nan 8.380 nan 0.000 0.470 39 A N 1.266 124.176 122.820 0.149 0.000 1.948 39 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 39 A C 2.269 179.925 177.584 0.120 0.000 1.177 39 A CA 1.537 53.643 52.037 0.115 0.000 0.636 39 A CB -0.805 18.238 19.000 0.072 0.000 0.815 39 A HN 0.550 nan 8.150 nan 0.000 0.449 40 L N -2.284 119.036 121.223 0.162 0.000 2.156 40 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 40 L C 2.244 179.241 176.870 0.212 0.000 1.095 40 L CA 1.885 56.816 54.840 0.153 0.000 0.770 40 L CB -0.279 41.876 42.059 0.160 0.000 0.914 40 L HN 0.371 nan 8.230 nan 0.000 0.439 41 F N 0.172 120.215 119.950 0.155 0.000 2.128 41 F HA -0.156 4.371 4.527 -0.000 0.000 0.295 41 F C 2.163 178.122 175.800 0.265 0.000 1.100 41 F CA 1.364 59.502 58.000 0.231 0.000 1.260 41 F CB -0.101 39.039 39.000 0.235 0.000 1.009 41 F HN -0.041 nan 8.300 nan 0.000 0.476 42 I N 0.494 121.215 120.570 0.251 0.000 2.087 42 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 42 I C 2.596 178.370 176.117 -0.572 0.000 1.054 42 I CA 1.294 62.483 61.300 -0.184 0.000 1.311 42 I CB -1.534 36.457 38.000 -0.015 0.000 1.024 42 I HN 0.231 nan 8.210 nan 0.000 0.402 43 L N -0.141 120.949 121.223 -0.222 0.000 2.043 43 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 43 L C 2.574 179.292 176.870 -0.252 0.000 1.075 43 L CA 2.031 56.747 54.840 -0.207 0.000 0.752 43 L CB -1.315 40.703 42.059 -0.067 0.000 0.891 43 L HN 0.265 nan 8.230 nan 0.000 0.432 44 Y N 0.586 120.715 120.300 -0.286 0.000 2.034 44 Y HA -0.382 4.168 4.550 -0.000 0.000 0.269 44 Y C 2.887 178.579 175.900 -0.346 0.000 1.125 44 Y CA 2.502 60.438 58.100 -0.274 0.000 1.097 44 Y CB -1.155 37.174 38.460 -0.220 0.000 0.978 44 Y HN 0.376 nan 8.280 nan 0.000 0.480 45 Y N -0.428 119.652 120.300 -0.367 0.000 2.193 45 Y HA -0.186 4.364 4.550 -0.000 0.000 0.285 45 Y C 2.148 177.850 175.900 -0.329 0.000 1.166 45 Y CA 1.576 59.417 58.100 -0.432 0.000 1.181 45 Y CB -1.812 36.423 38.460 -0.375 0.000 0.976 45 Y HN 0.102 nan 8.280 nan 0.000 0.520 46 T N 1.199 115.252 114.554 -0.835 0.000 2.592 46 T HA -0.331 4.019 4.350 -0.000 0.000 0.267 46 T C 1.954 176.484 174.700 -0.284 0.000 1.060 46 T CA 2.559 64.340 62.100 -0.530 0.000 1.167 46 T CB -0.894 67.680 68.868 -0.489 0.000 0.863 46 T HN 0.614 nan 8.240 nan 0.000 0.431 47 A N 0.651 123.271 122.820 -0.335 0.000 2.275 47 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 47 A C 1.898 179.305 177.584 -0.295 0.000 1.201 47 A CA 0.086 51.969 52.037 -0.256 0.000 0.843 47 A CB -0.081 18.788 19.000 -0.219 0.000 0.873 47 A HN 0.279 nan 8.150 nan 0.000 0.492 48 Q N 0.080 119.623 119.800 -0.429 0.000 2.466 48 Q HA 0.218 4.558 4.340 -0.000 0.000 0.210 48 Q C 0.983 176.875 176.000 -0.180 0.000 0.961 48 Q CA 0.675 56.176 55.803 -0.504 0.000 0.953 48 Q CB -0.672 27.431 28.738 -1.058 0.000 1.011 48 Q HN 0.857 nan 8.270 nan 0.000 0.516 49 G N 0.927 109.694 108.800 -0.056 0.000 2.781 49 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.683 49 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.683 49 G C -0.702 174.314 174.900 0.192 0.000 1.390 49 G CA -0.767 44.373 45.100 0.067 0.000 0.850 49 G HN 0.148 nan 8.290 nan 0.000 0.557 50 E N 0.579 120.863 120.200 0.140 0.000 2.383 50 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 50 E C -1.448 175.240 176.600 0.146 0.000 1.050 50 E CA -0.692 55.790 56.400 0.137 0.000 0.896 50 E CB 0.989 30.735 29.700 0.076 0.000 0.982 50 E HN 0.325 nan 8.360 nan 0.000 0.424 51 P HA 0.203 nan 4.420 nan 0.000 0.231 51 P C 0.250 177.564 177.300 0.024 0.000 1.833 51 P CA -0.086 63.037 63.100 0.038 0.000 1.023 51 P CB -0.321 31.366 31.700 -0.021 0.000 1.643 52 F N 1.891 121.880 119.950 0.065 0.000 2.234 52 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 52 F C -0.362 175.473 175.800 0.059 0.000 1.087 52 F CA 1.170 59.211 58.000 0.067 0.000 1.340 52 F CB -1.157 37.883 39.000 0.067 0.000 1.031 52 F HN 0.162 nan 8.300 nan 0.000 0.500 53 P HA 0.007 nan 4.420 nan 0.000 0.251 53 P C 0.471 177.810 177.300 0.065 0.000 1.223 53 P CA 1.009 64.224 63.100 0.192 0.000 0.796 53 P CB 0.171 32.057 31.700 0.309 0.000 1.068 54 N N -0.146 118.584 118.700 0.049 0.000 2.322 54 N HA 0.065 4.804 4.740 -0.000 0.000 0.181 54 N C 0.603 176.106 175.510 -0.012 0.000 1.088 54 N CA 0.353 53.413 53.050 0.018 0.000 0.885 54 N CB 0.106 38.606 38.487 0.021 0.000 1.013 54 N HN 0.174 nan 8.380 nan 0.000 0.472 55 N N 1.232 119.911 118.700 -0.035 0.000 2.458 55 N HA 0.059 4.798 4.740 -0.000 0.000 0.274 55 N C 1.029 176.511 175.510 -0.047 0.000 1.242 55 N CA -0.116 52.902 53.050 -0.053 0.000 0.904 55 N CB 0.902 39.337 38.487 -0.087 0.000 1.206 55 N HN 0.032 nan 8.380 nan 0.000 0.510 56 L N 1.755 122.951 121.223 -0.044 0.000 2.129 56 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 56 L C 1.484 178.356 176.870 0.003 0.000 1.087 56 L CA 2.075 56.880 54.840 -0.059 0.000 0.757 56 L CB -0.160 41.814 42.059 -0.142 0.000 0.896 56 L HN 0.247 nan 8.230 nan 0.000 0.434 57 D N -2.626 117.772 120.400 -0.003 0.000 2.301 57 D HA -0.102 4.538 4.640 -0.000 0.000 0.206 57 D C 1.821 178.126 176.300 0.009 0.000 0.979 57 D CA 0.563 54.567 54.000 0.006 0.000 0.874 57 D CB -0.337 40.459 40.800 -0.006 0.000 0.968 57 D HN 0.179 nan 8.370 nan 0.000 0.510 58 K N -0.003 120.397 120.400 -0.000 0.000 2.167 58 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 58 K C 1.996 178.604 176.600 0.013 0.000 1.052 58 K CA 0.372 56.659 56.287 0.001 0.000 0.956 58 K CB 0.121 32.614 32.500 -0.012 0.000 0.735 58 K HN 0.262 nan 8.250 nan 0.000 0.451 59 L N -0.518 120.711 121.223 0.010 0.000 2.262 59 L HA -0.002 4.338 4.340 -0.000 0.000 0.197 59 L C 1.197 178.146 176.870 0.131 0.000 1.073 59 L CA 0.455 55.319 54.840 0.040 0.000 0.800 59 L CB 0.337 42.346 42.059 -0.083 0.000 0.987 59 L HN 0.008 nan 8.230 nan 0.000 0.470 60 c N 1.189 119.889 118.600 0.166 0.000 2.306 60 c HA 0.407 4.977 4.570 -0.000 0.000 0.341 60 c C 1.143 175.341 174.090 0.181 0.000 1.381 60 c CA -1.314 55.158 56.329 0.238 0.000 1.784 60 c CB -1.607 41.099 42.510 0.328 0.000 2.555 60 c HN 0.384 nan 8.230 nan 0.000 0.565 61 G N 2.323 111.175 108.800 0.087 0.000 2.343 61 G HA2 0.318 4.278 3.960 -0.000 0.000 0.254 61 G HA3 0.318 4.278 3.960 -0.000 0.000 0.254 61 G C -2.288 172.608 174.900 -0.007 0.000 1.277 61 G CA -0.458 44.658 45.100 0.028 0.000 0.909 61 G HN 0.268 nan 8.290 nan 0.000 0.502 62 P HA -0.007 nan 4.420 nan 0.000 0.229 62 P C 0.185 177.421 177.300 -0.106 0.000 1.485 62 P CA 0.481 63.516 63.100 -0.109 0.000 1.217 62 P CB 0.130 31.752 31.700 -0.130 0.000 1.852 63 N N -0.564 118.075 118.700 -0.102 0.000 2.372 63 N HA -0.016 4.724 4.740 -0.000 0.000 0.242 63 N C -0.139 175.315 175.510 -0.093 0.000 1.124 63 N CA 0.045 53.049 53.050 -0.077 0.000 0.824 63 N CB 0.069 38.538 38.487 -0.031 0.000 1.468 63 N HN 0.041 nan 8.380 nan 0.000 0.470 64 V N 4.168 124.013 119.914 -0.114 0.000 2.539 64 V HA -0.061 4.059 4.120 -0.000 0.000 0.294 64 V C 0.901 176.964 176.094 -0.052 0.000 0.994 64 V CA 0.571 62.830 62.300 -0.068 0.000 1.169 64 V CB -0.785 31.009 31.823 -0.049 0.000 0.898 64 V HN 0.499 nan 8.190 nan 0.000 0.471 65 T N 3.953 118.519 114.554 0.021 0.000 3.568 65 T HA 0.071 4.421 4.350 -0.000 0.000 0.406 65 T C 1.048 175.820 174.700 0.120 0.000 1.191 65 T CA 0.378 62.514 62.100 0.059 0.000 1.041 65 T CB -0.138 68.762 68.868 0.053 0.000 1.593 65 T HN 1.190 nan 8.240 nan 0.000 0.529 66 D N -1.830 118.639 120.400 0.114 0.000 3.043 66 D HA -0.255 4.385 4.640 -0.000 0.000 0.215 66 D C -0.130 176.234 176.300 0.107 0.000 1.165 66 D CA 0.640 54.713 54.000 0.122 0.000 0.953 66 D CB -1.959 38.931 40.800 0.150 0.000 1.115 66 D HN 0.412 nan 8.370 nan 0.000 0.392 67 F N 2.865 122.743 119.950 -0.119 0.000 2.529 67 F HA 0.292 4.819 4.527 -0.000 0.000 0.365 67 F C -1.373 174.282 175.800 -0.242 0.000 1.102 67 F CA -2.254 55.565 58.000 -0.301 0.000 1.271 67 F CB 0.268 39.149 39.000 -0.198 0.000 1.120 67 F HN -0.201 nan 8.300 nan 0.000 0.579 68 P HA 0.051 nan 4.420 nan 0.000 0.260 68 P C -2.607 174.488 177.300 -0.341 0.000 1.185 68 P CA -0.748 62.045 63.100 -0.511 0.000 0.763 68 P CB -0.274 31.059 31.700 -0.611 0.000 0.776 69 P HA 0.240 nan 4.420 nan 0.000 0.272 69 P C -1.035 176.325 177.300 0.100 0.000 1.230 69 P CA -0.023 63.085 63.100 0.013 0.000 0.788 69 P CB 0.601 32.334 31.700 0.055 0.000 0.949 70 F N 0.943 120.915 119.950 0.038 0.000 2.547 70 F HA 0.355 4.882 4.527 -0.000 0.000 0.316 70 F C -0.065 175.831 175.800 0.160 0.000 1.121 70 F CA -0.550 57.498 58.000 0.080 0.000 0.911 70 F CB 1.543 40.571 39.000 0.046 0.000 1.179 70 F HN 0.310 nan 8.300 nan 0.000 0.443 71 H N 4.193 122.901 119.070 -0.603 0.000 2.458 71 H HA 0.454 5.010 4.556 -0.000 0.000 0.330 71 H C 0.443 175.508 175.328 -0.438 0.000 1.111 71 H CA -0.067 55.750 56.048 -0.386 0.000 1.245 71 H CB 2.202 31.758 29.762 -0.344 0.000 1.456 71 H HN 0.879 nan 8.280 nan 0.000 0.488 72 A N 4.079 126.894 122.820 -0.008 0.000 1.877 72 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 72 A C 0.967 178.599 177.584 0.079 0.000 1.186 72 A CA 1.647 53.760 52.037 0.127 0.000 0.620 72 A CB -0.343 18.713 19.000 0.092 0.000 0.822 72 A HN 0.825 nan 8.150 nan 0.000 0.443 73 N N -2.058 116.647 118.700 0.008 0.000 2.868 73 N HA 0.497 5.237 4.740 -0.000 0.000 0.301 73 N C 0.646 176.126 175.510 -0.050 0.000 1.364 73 N CA -0.181 52.872 53.050 0.005 0.000 0.767 73 N CB -0.423 38.070 38.487 0.010 0.000 1.120 73 N HN 0.784 nan 8.380 nan 0.000 0.470 74 G N -0.436 108.340 108.800 -0.041 0.000 2.785 74 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.685 74 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.685 74 G C -0.178 174.675 174.900 -0.079 0.000 1.480 74 G CA -0.282 44.775 45.100 -0.071 0.000 0.915 74 G HN 0.841 nan 8.290 nan 0.000 0.576 75 T N -0.916 113.597 114.554 -0.068 0.000 2.906 75 T HA 0.314 4.664 4.350 -0.000 0.000 0.320 75 T C 1.373 176.012 174.700 -0.102 0.000 1.088 75 T CA 0.829 62.904 62.100 -0.041 0.000 1.120 75 T CB 1.411 70.287 68.868 0.012 0.000 1.000 75 T HN 0.907 nan 8.240 nan 0.000 0.550 76 E N 1.056 121.224 120.200 -0.054 0.000 2.149 76 E HA -0.356 3.994 4.350 -0.000 0.000 0.215 76 E C 2.086 178.484 176.600 -0.337 0.000 1.055 76 E CA 2.166 58.486 56.400 -0.132 0.000 0.870 76 E CB -0.132 29.600 29.700 0.053 0.000 0.764 76 E HN 0.781 nan 8.360 nan 0.000 0.463 77 K N -0.220 119.944 120.400 -0.392 0.000 2.000 77 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 77 K C 2.035 178.396 176.600 -0.398 0.000 1.053 77 K CA 1.753 57.683 56.287 -0.594 0.000 0.946 77 K CB -0.346 31.941 32.500 -0.354 0.000 0.723 77 K HN 0.221 nan 8.250 nan 0.000 0.446 78 A N 1.452 124.094 122.820 -0.297 0.000 1.852 78 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 78 A C 1.922 179.286 177.584 -0.367 0.000 1.215 78 A CA 2.533 54.389 52.037 -0.303 0.000 0.641 78 A CB -0.806 18.028 19.000 -0.277 0.000 0.838 78 A HN 0.436 nan 8.150 nan 0.000 0.450 79 K N -0.475 119.667 120.400 -0.431 0.000 2.049 79 K HA -0.226 4.094 4.320 -0.000 0.000 0.219 79 K C 1.970 178.277 176.600 -0.487 0.000 1.056 79 K CA 1.885 57.849 56.287 -0.538 0.000 0.946 79 K CB -0.661 31.373 32.500 -0.778 0.000 0.723 79 K HN 0.482 nan 8.250 nan 0.000 0.453 80 L N 0.600 121.508 121.223 -0.525 0.000 1.994 80 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 80 L C 2.597 179.391 176.870 -0.127 0.000 1.071 80 L CA 1.247 55.907 54.840 -0.301 0.000 0.745 80 L CB -0.907 40.967 42.059 -0.308 0.000 0.892 80 L HN 0.152 nan 8.230 nan 0.000 0.431 81 V N 0.273 120.063 119.914 -0.205 0.000 2.231 81 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 81 V C 2.405 178.490 176.094 -0.014 0.000 1.054 81 V CA 2.263 64.476 62.300 -0.145 0.000 1.015 81 V CB -0.211 31.488 31.823 -0.207 0.000 0.638 81 V HN 0.470 nan 8.190 nan 0.000 0.444 82 E N -0.503 119.658 120.200 -0.065 0.000 2.048 82 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 82 E C 2.110 178.814 176.600 0.173 0.000 1.021 82 E CA 2.106 58.512 56.400 0.009 0.000 0.825 82 E CB -0.442 29.183 29.700 -0.125 0.000 0.756 82 E HN 0.609 nan 8.360 nan 0.000 0.454 83 L N 0.328 121.722 121.223 0.284 0.000 2.010 83 L HA -0.299 4.040 4.340 -0.000 0.000 0.219 83 L C 2.248 179.236 176.870 0.196 0.000 1.077 83 L CA 2.166 57.182 54.840 0.292 0.000 0.773 83 L CB -0.829 41.471 42.059 0.402 0.000 0.892 83 L HN 0.259 nan 8.230 nan 0.000 0.436 84 Y N 0.509 120.847 120.300 0.063 0.000 2.132 84 Y HA -0.360 4.190 4.550 -0.000 0.000 0.280 84 Y C 2.656 178.569 175.900 0.022 0.000 1.193 84 Y CA 2.408 60.527 58.100 0.032 0.000 1.157 84 Y CB -0.212 38.244 38.460 -0.007 0.000 0.966 84 Y HN 0.237 nan 8.280 nan 0.000 0.511 85 R N -0.223 120.373 120.500 0.160 0.000 2.073 85 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 85 R C 2.310 178.606 176.300 -0.007 0.000 1.134 85 R CA 1.951 58.087 56.100 0.061 0.000 0.952 85 R CB -0.777 29.545 30.300 0.037 0.000 0.850 85 R HN 0.403 nan 8.270 nan 0.000 0.433 86 I N 0.636 121.185 120.570 -0.035 0.000 2.163 86 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 86 I C 2.385 178.521 176.117 0.032 0.000 1.085 86 I CA 1.274 62.521 61.300 -0.088 0.000 1.347 86 I CB -0.232 37.707 38.000 -0.101 0.000 1.044 86 I HN -0.056 nan 8.210 nan 0.000 0.408 87 V N 0.010 119.924 119.914 -0.001 0.000 2.220 87 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 87 V C 2.414 178.475 176.094 -0.056 0.000 1.049 87 V CA 1.992 64.277 62.300 -0.025 0.000 1.003 87 V CB -0.806 30.963 31.823 -0.090 0.000 0.634 87 V HN 0.241 nan 8.190 nan 0.000 0.444 88 V N -0.928 118.888 119.914 -0.164 0.000 2.252 88 V HA -0.399 3.720 4.120 -0.000 0.000 0.255 88 V C 2.174 178.254 176.094 -0.024 0.000 1.071 88 V CA 2.930 65.143 62.300 -0.145 0.000 1.050 88 V CB -0.855 30.871 31.823 -0.162 0.000 0.654 88 V HN 0.627 nan 8.190 nan 0.000 0.448 89 Y N 0.074 120.332 120.300 -0.071 0.000 2.070 89 Y HA -0.250 4.300 4.550 0.000 0.000 0.280 89 Y C 2.237 178.161 175.900 0.040 0.000 1.148 89 Y CA 2.086 60.183 58.100 -0.005 0.000 1.125 89 Y CB -0.248 38.194 38.460 -0.031 0.000 0.975 89 Y HN 0.145 nan 8.280 nan 0.000 0.492 90 L N -0.857 120.524 121.223 0.264 0.000 1.943 90 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 90 L C 2.788 179.648 176.870 -0.017 0.000 1.074 90 L CA 1.497 56.429 54.840 0.153 0.000 0.759 90 L CB -1.539 40.595 42.059 0.124 0.000 0.888 90 L HN 0.334 nan 8.230 nan 0.000 0.433 91 G N -0.410 108.366 108.800 -0.040 0.000 2.562 91 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.223 91 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.223 91 G C 1.656 176.510 174.900 -0.076 0.000 1.102 91 G CA 1.672 46.730 45.100 -0.071 0.000 0.742 91 G HN 0.531 nan 8.290 nan 0.000 0.587 92 T N -2.590 111.910 114.554 -0.089 0.000 2.732 92 T HA -0.026 4.324 4.350 -0.000 0.000 0.261 92 T C 2.441 177.074 174.700 -0.113 0.000 1.040 92 T CA 1.821 63.861 62.100 -0.099 0.000 1.145 92 T CB -0.445 68.346 68.868 -0.128 0.000 0.866 92 T HN 0.125 nan 8.240 nan 0.000 0.427 93 S N 0.597 116.209 115.700 -0.146 0.000 2.414 93 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 93 S C 1.848 176.385 174.600 -0.105 0.000 1.022 93 S CA 0.595 58.719 58.200 -0.126 0.000 0.958 93 S CB -0.569 62.558 63.200 -0.122 0.000 0.797 93 S HN 0.428 nan 8.310 nan 0.000 0.493 94 L N 1.918 123.076 121.223 -0.109 0.000 2.046 94 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 94 L C 2.197 178.995 176.870 -0.120 0.000 1.077 94 L CA 2.222 56.980 54.840 -0.138 0.000 0.747 94 L CB -1.395 40.566 42.059 -0.165 0.000 0.896 94 L HN 0.302 nan 8.230 nan 0.000 0.432 95 G N -0.173 108.571 108.800 -0.095 0.000 2.553 95 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.218 95 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.218 95 G C 1.443 176.300 174.900 -0.072 0.000 1.195 95 G CA 1.108 46.163 45.100 -0.075 0.000 0.779 95 G HN 0.503 nan 8.290 nan 0.000 0.577 96 N N 0.943 119.601 118.700 -0.070 0.000 2.007 96 N HA -0.139 4.601 4.740 -0.000 0.000 0.197 96 N C 2.181 177.654 175.510 -0.062 0.000 1.050 96 N CA 1.450 54.465 53.050 -0.058 0.000 0.856 96 N CB -0.574 37.878 38.487 -0.058 0.000 1.050 96 N HN 0.195 nan 8.380 nan 0.000 0.423 97 I N 1.397 121.917 120.570 -0.083 0.000 2.367 97 I HA -0.251 3.919 4.170 -0.000 0.000 0.256 97 I C 1.926 178.005 176.117 -0.063 0.000 1.132 97 I CA 1.300 62.548 61.300 -0.088 0.000 1.397 97 I CB -1.937 35.953 38.000 -0.184 0.000 1.074 97 I HN 0.156 nan 8.210 nan 0.000 0.435 98 T N 0.388 114.884 114.554 -0.096 0.000 2.706 98 T HA -0.142 4.208 4.350 -0.000 0.000 0.255 98 T C 1.945 176.597 174.700 -0.080 0.000 1.048 98 T CA 1.189 63.209 62.100 -0.135 0.000 1.153 98 T CB -0.292 68.490 68.868 -0.142 0.000 0.865 98 T HN 0.201 nan 8.240 nan 0.000 0.414 99 R N 1.235 121.709 120.500 -0.042 0.000 2.388 99 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 99 R C 1.330 177.630 176.300 -0.001 0.000 1.156 99 R CA 1.361 57.455 56.100 -0.010 0.000 1.036 99 R CB -0.289 30.003 30.300 -0.014 0.000 0.847 99 R HN 0.324 nan 8.270 nan 0.000 0.483 100 D N -0.501 119.894 120.400 -0.008 0.000 2.278 100 D HA -0.059 4.580 4.640 -0.000 0.000 0.228 100 D C 1.638 177.944 176.300 0.011 0.000 1.020 100 D CA 0.670 54.673 54.000 0.004 0.000 0.922 100 D CB -0.362 40.444 40.800 0.010 0.000 1.051 100 D HN 0.094 nan 8.370 nan 0.000 0.452 101 Q N 0.886 120.685 119.800 -0.002 0.000 2.308 101 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 101 Q C 1.804 177.858 176.000 0.090 0.000 0.985 101 Q CA 0.759 56.561 55.803 -0.002 0.000 0.881 101 Q CB -0.299 28.396 28.738 -0.072 0.000 0.917 101 Q HN 0.280 nan 8.270 nan 0.000 0.443 102 K N -0.111 120.352 120.400 0.105 0.000 2.360 102 K HA -0.107 4.212 4.320 -0.000 0.000 0.201 102 K C 1.013 177.675 176.600 0.104 0.000 1.046 102 K CA 0.787 57.204 56.287 0.216 0.000 0.945 102 K CB 0.178 32.769 32.500 0.152 0.000 0.750 102 K HN 0.106 nan 8.250 nan 0.000 0.464 103 I N -1.140 119.465 120.570 0.059 0.000 4.526 103 I HA 0.008 4.178 4.170 -0.000 0.000 0.330 103 I C 0.726 176.854 176.117 0.018 0.000 1.323 103 I CA 0.104 61.422 61.300 0.030 0.000 1.218 103 I CB 0.752 38.765 38.000 0.021 0.000 1.233 103 I HN -0.050 nan 8.210 nan 0.000 0.430 104 L N -0.251 120.982 121.223 0.016 0.000 2.262 104 L HA 0.239 4.579 4.340 -0.000 0.000 0.197 104 L C 0.512 177.375 176.870 -0.010 0.000 1.073 104 L CA 0.893 55.730 54.840 -0.004 0.000 0.800 104 L CB 0.039 42.083 42.059 -0.025 0.000 0.987 104 L HN 0.086 nan 8.230 nan 0.000 0.470 105 N N 0.449 119.153 118.700 0.005 0.000 2.904 105 N HA 0.228 4.968 4.740 -0.000 0.000 0.257 105 N C -2.170 173.386 175.510 0.076 0.000 1.363 105 N CA -0.787 52.268 53.050 0.008 0.000 0.856 105 N CB 1.173 39.636 38.487 -0.040 0.000 1.166 105 N HN 0.084 nan 8.380 nan 0.000 0.499 106 P HA 0.206 nan 4.420 nan 0.000 0.256 106 P C 0.607 177.847 177.300 -0.100 0.000 1.384 106 P CA 0.199 63.276 63.100 -0.037 0.000 0.879 106 P CB 0.806 32.488 31.700 -0.031 0.000 1.403 107 S N -0.073 115.592 115.700 -0.058 0.000 2.545 107 S HA 0.235 4.705 4.470 -0.000 0.000 0.232 107 S C 1.295 175.859 174.600 -0.060 0.000 1.070 107 S CA -0.032 58.129 58.200 -0.065 0.000 0.923 107 S CB -0.129 63.044 63.200 -0.044 0.000 0.806 107 S HN 0.199 nan 8.310 nan 0.000 0.506 108 A N 2.693 125.498 122.820 -0.025 0.000 2.981 108 A HA 0.324 4.644 4.320 -0.000 0.000 0.280 108 A C 1.302 178.904 177.584 0.029 0.000 1.797 108 A CA -0.207 51.829 52.037 -0.002 0.000 1.456 108 A CB -1.019 17.981 19.000 -0.001 0.000 1.057 108 A HN 0.534 nan 8.150 nan 0.000 0.602 109 L N 0.699 121.897 121.223 -0.041 0.000 2.137 109 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 109 L C 2.252 179.141 176.870 0.032 0.000 1.085 109 L CA 2.217 57.031 54.840 -0.044 0.000 0.760 109 L CB -1.400 40.626 42.059 -0.054 0.000 0.893 109 L HN 0.410 nan 8.230 nan 0.000 0.434 110 S N 0.411 116.123 115.700 0.021 0.000 2.374 110 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 110 S C 1.997 176.620 174.600 0.039 0.000 1.037 110 S CA 1.883 60.094 58.200 0.019 0.000 1.024 110 S CB -0.564 62.633 63.200 -0.005 0.000 0.861 110 S HN 0.448 nan 8.310 nan 0.000 0.456 111 L N 0.032 121.296 121.223 0.068 0.000 2.068 111 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 111 L C 2.433 179.346 176.870 0.072 0.000 1.076 111 L CA 1.329 56.203 54.840 0.057 0.000 0.753 111 L CB -0.329 41.754 42.059 0.041 0.000 0.910 111 L HN 0.279 nan 8.230 nan 0.000 0.439 112 H N -0.154 118.908 119.070 -0.013 0.000 2.253 112 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 112 H C 2.488 177.811 175.328 -0.009 0.000 1.067 112 H CA 1.904 57.946 56.048 -0.010 0.000 1.245 112 H CB -0.759 28.995 29.762 -0.014 0.000 1.364 112 H HN 0.427 nan 8.280 nan 0.000 0.494 113 S N 1.010 116.792 115.700 0.136 0.000 2.457 113 S HA -0.363 4.107 4.470 -0.000 0.000 0.269 113 S C 2.013 176.637 174.600 0.040 0.000 1.139 113 S CA 1.953 60.192 58.200 0.064 0.000 1.176 113 S CB -0.375 62.851 63.200 0.044 0.000 1.088 113 S HN 0.297 nan 8.310 nan 0.000 0.443 114 K N 1.412 121.833 120.400 0.035 0.000 1.965 114 K HA 0.087 4.407 4.320 -0.000 0.000 0.214 114 K C 2.362 178.962 176.600 -0.001 0.000 1.046 114 K CA 1.536 57.837 56.287 0.023 0.000 0.944 114 K CB -1.054 31.464 32.500 0.031 0.000 0.726 114 K HN 0.448 nan 8.250 nan 0.000 0.441 115 L N 1.509 122.717 121.223 -0.026 0.000 2.085 115 L HA -0.324 4.016 4.340 -0.000 0.000 0.218 115 L C 2.189 179.021 176.870 -0.064 0.000 1.080 115 L CA 1.488 56.283 54.840 -0.076 0.000 0.776 115 L CB -0.668 41.309 42.059 -0.138 0.000 0.891 115 L HN 0.253 nan 8.230 nan 0.000 0.437 116 N N -0.387 118.297 118.700 -0.027 0.000 2.106 116 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 116 N C 1.836 177.338 175.510 -0.012 0.000 1.029 116 N CA 1.542 54.585 53.050 -0.012 0.000 0.848 116 N CB -0.349 38.151 38.487 0.023 0.000 1.007 116 N HN 0.335 nan 8.380 nan 0.000 0.423 117 A N -0.121 122.698 122.820 -0.002 0.000 1.930 117 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 117 A C 2.023 179.604 177.584 -0.005 0.000 1.175 117 A CA 1.731 53.768 52.037 0.001 0.000 0.627 117 A CB -0.956 18.051 19.000 0.012 0.000 0.815 117 A HN 0.332 nan 8.150 nan 0.000 0.443 118 T N -0.061 114.484 114.554 -0.014 0.000 3.155 118 T HA 0.223 4.573 4.350 -0.000 0.000 0.264 118 T C 1.701 176.362 174.700 -0.065 0.000 1.160 118 T CA 0.967 63.051 62.100 -0.027 0.000 1.075 118 T CB -0.082 68.757 68.868 -0.049 0.000 0.921 118 T HN 0.561 nan 8.240 nan 0.000 0.533 119 A N 1.382 124.169 122.820 -0.056 0.000 1.920 119 A HA 0.138 4.458 4.320 -0.000 0.000 0.209 119 A C 1.960 179.524 177.584 -0.034 0.000 1.229 119 A CA 0.886 52.888 52.037 -0.058 0.000 0.671 119 A CB -0.525 18.439 19.000 -0.060 0.000 0.886 119 A HN 0.409 nan 8.150 nan 0.000 0.461 120 D N 0.001 120.387 120.400 -0.023 0.000 2.103 120 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 120 D C 1.638 177.931 176.300 -0.012 0.000 0.997 120 D CA 1.863 55.853 54.000 -0.016 0.000 0.833 120 D CB -0.176 40.618 40.800 -0.010 0.000 0.961 120 D HN 0.229 nan 8.370 nan 0.000 0.447 121 I N 0.326 120.894 120.570 -0.003 0.000 2.286 121 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 121 I C 2.088 178.209 176.117 0.006 0.000 1.115 121 I CA 0.890 62.193 61.300 0.006 0.000 1.392 121 I CB -0.351 37.659 38.000 0.017 0.000 1.065 121 I HN 0.271 nan 8.210 nan 0.000 0.418 122 L N 0.366 121.590 121.223 0.000 0.000 2.046 122 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 122 L C 2.647 179.509 176.870 -0.014 0.000 1.077 122 L CA 1.725 56.564 54.840 -0.002 0.000 0.747 122 L CB -0.777 41.269 42.059 -0.023 0.000 0.896 122 L HN 0.334 nan 8.230 nan 0.000 0.432 123 R N -0.247 120.242 120.500 -0.019 0.000 2.081 123 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 123 R C 2.075 178.372 176.300 -0.007 0.000 1.131 123 R CA 1.500 57.589 56.100 -0.019 0.000 0.960 123 R CB -0.428 29.860 30.300 -0.019 0.000 0.856 123 R HN 0.462 nan 8.270 nan 0.000 0.436 124 G N 1.712 110.508 108.800 -0.006 0.000 2.511 124 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 124 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 124 G C 1.435 176.345 174.900 0.017 0.000 1.218 124 G CA 0.807 45.907 45.100 -0.001 0.000 0.788 124 G HN 0.349 nan 8.290 nan 0.000 0.560 125 L N 0.079 121.314 121.223 0.021 0.000 2.123 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.217 125 L C 2.682 179.585 176.870 0.055 0.000 1.081 125 L CA 1.834 56.697 54.840 0.038 0.000 0.772 125 L CB -0.325 41.753 42.059 0.033 0.000 0.890 125 L HN 0.322 nan 8.230 nan 0.000 0.437 126 L N -1.595 119.643 121.223 0.025 0.000 1.948 126 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 126 L C 2.580 179.516 176.870 0.110 0.000 1.074 126 L CA 2.093 56.946 54.840 0.021 0.000 0.753 126 L CB -0.564 41.450 42.059 -0.075 0.000 0.888 126 L HN 0.233 nan 8.230 nan 0.000 0.432 127 S N -0.296 115.457 115.700 0.088 0.000 2.365 127 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 127 S C 1.649 176.304 174.600 0.091 0.000 1.039 127 S CA 2.078 60.341 58.200 0.106 0.000 1.033 127 S CB -0.743 62.514 63.200 0.096 0.000 0.887 127 S HN 0.524 nan 8.310 nan 0.000 0.447 128 N N -0.017 118.724 118.700 0.068 0.000 2.205 128 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 128 N C 1.585 177.152 175.510 0.096 0.000 1.015 128 N CA 1.053 54.142 53.050 0.065 0.000 0.862 128 N CB -0.086 38.432 38.487 0.051 0.000 0.986 128 N HN 0.135 nan 8.380 nan 0.000 0.429 129 V N 1.307 121.300 119.914 0.132 0.000 2.283 129 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 129 V C 2.111 178.287 176.094 0.136 0.000 1.039 129 V CA 1.224 63.623 62.300 0.166 0.000 1.016 129 V CB -0.364 31.598 31.823 0.232 0.000 0.650 129 V HN 0.337 nan 8.190 nan 0.000 0.449 130 L N -0.713 120.616 121.223 0.177 0.000 2.141 130 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 130 L C 2.370 179.256 176.870 0.026 0.000 1.094 130 L CA 2.189 57.061 54.840 0.054 0.000 0.763 130 L CB -0.867 41.252 42.059 0.100 0.000 0.908 130 L HN 0.357 nan 8.230 nan 0.000 0.437 131 c N 0.308 118.942 118.600 0.057 0.000 2.403 131 c HA -0.170 4.400 4.570 -0.000 0.000 0.279 131 c C 3.046 177.158 174.090 0.036 0.000 1.269 131 c CA 1.462 57.814 56.329 0.038 0.000 1.774 131 c CB -0.953 41.584 42.510 0.045 0.000 1.993 131 c HN 0.768 nan 8.230 nan 0.000 0.496 132 R N -0.343 120.191 120.500 0.056 0.000 2.090 132 R HA 0.110 4.450 4.340 -0.000 0.000 0.219 132 R C 1.647 177.999 176.300 0.087 0.000 1.100 132 R CA 0.913 57.063 56.100 0.084 0.000 0.991 132 R CB -0.801 29.562 30.300 0.106 0.000 0.893 132 R HN 0.323 nan 8.270 nan 0.000 0.443 133 L N 0.189 121.412 121.223 -0.000 0.000 2.784 133 L HA -0.062 4.278 4.340 -0.000 0.000 0.247 133 L C 0.668 177.521 176.870 -0.028 0.000 1.162 133 L CA 0.950 55.739 54.840 -0.085 0.000 0.881 133 L CB -0.717 41.227 42.059 -0.192 0.000 1.032 133 L HN 0.444 nan 8.230 nan 0.000 0.446 134 c N -3.099 115.497 118.600 -0.007 0.000 2.709 134 c HA 0.258 4.828 4.570 -0.000 0.000 0.504 134 c C 1.378 175.353 174.090 -0.191 0.000 1.338 134 c CA -0.286 55.992 56.329 -0.085 0.000 2.606 134 c CB -0.069 42.394 42.510 -0.078 0.000 3.196 134 c HN 0.366 nan 8.230 nan 0.000 0.538 135 S N 1.561 117.205 115.700 -0.094 0.000 2.576 135 S HA 0.136 4.606 4.470 -0.000 0.000 0.276 135 S C 0.081 174.650 174.600 -0.052 0.000 1.339 135 S CA -0.051 58.088 58.200 -0.101 0.000 1.039 135 S CB 0.204 63.393 63.200 -0.018 0.000 0.902 135 S HN 0.434 nan 8.310 nan 0.000 0.516 136 K N 1.459 121.828 120.400 -0.052 0.000 4.478 136 K HA -0.240 4.080 4.320 -0.000 0.000 0.268 136 K C -0.675 175.825 176.600 -0.167 0.000 0.711 136 K CA 0.979 57.255 56.287 -0.019 0.000 0.607 136 K CB -0.793 31.660 32.500 -0.079 0.000 2.082 136 K HN 0.730 nan 8.250 nan 0.000 0.394 137 Y N -1.656 118.710 120.300 0.110 0.000 2.623 137 Y HA -0.032 4.518 4.550 -0.000 0.000 0.274 137 Y C 0.702 176.694 175.900 0.155 0.000 1.126 137 Y CA -0.424 57.732 58.100 0.093 0.000 1.061 137 Y CB 0.574 39.027 38.460 -0.011 0.000 1.370 137 Y HN 0.498 nan 8.280 nan 0.000 0.537 138 H N -1.115 118.024 119.070 0.115 0.000 2.936 138 H HA -0.197 4.359 4.556 -0.000 0.000 0.276 138 H C 1.417 176.764 175.328 0.031 0.000 1.216 138 H CA 0.667 56.745 56.048 0.049 0.000 1.132 138 H CB -1.526 28.250 29.762 0.023 0.000 1.303 138 H HN 0.324 nan 8.280 nan 0.000 0.370 139 V N -0.122 119.841 119.914 0.082 0.000 2.490 139 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 139 V C 2.002 178.103 176.094 0.011 0.000 1.061 139 V CA 2.918 65.219 62.300 0.002 0.000 1.064 139 V CB -0.254 31.511 31.823 -0.097 0.000 0.670 139 V HN 0.945 nan 8.190 nan 0.000 0.461 140 G N -0.312 108.515 108.800 0.044 0.000 2.527 140 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 140 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 140 G C 0.267 175.297 174.900 0.217 0.000 1.177 140 G CA 0.351 45.536 45.100 0.141 0.000 0.695 140 G HN 1.478 nan 8.290 nan 0.000 0.517 141 H N -1.033 117.988 119.070 -0.083 0.000 3.188 141 H HA 0.536 5.092 4.556 -0.000 0.000 0.325 141 H C -0.694 174.550 175.328 -0.140 0.000 1.033 141 H CA -0.335 55.652 56.048 -0.101 0.000 1.443 141 H CB 0.226 29.954 29.762 -0.056 0.000 1.968 141 H HN 0.538 nan 8.280 nan 0.000 0.449 142 V N 3.083 122.845 119.914 -0.254 0.000 2.485 142 V HA -0.035 4.085 4.120 -0.000 0.000 0.287 142 V C 0.819 176.837 176.094 -0.127 0.000 1.022 142 V CA 0.385 62.495 62.300 -0.318 0.000 1.067 142 V CB 0.377 31.798 31.823 -0.669 0.000 0.967 142 V HN 0.695 nan 8.190 nan 0.000 0.479 143 D N 3.518 123.826 120.400 -0.153 0.000 2.382 143 D HA 0.494 5.134 4.640 -0.000 0.000 0.245 143 D C -0.206 176.077 176.300 -0.028 0.000 1.120 143 D CA 0.249 54.200 54.000 -0.082 0.000 0.890 143 D CB 1.531 42.263 40.800 -0.114 0.000 1.201 143 D HN 0.466 nan 8.370 nan 0.000 0.433 144 V N -0.536 119.355 119.914 -0.038 0.000 3.206 144 V HA 0.727 4.847 4.120 -0.000 0.000 0.305 144 V C -0.200 175.809 176.094 -0.142 0.000 1.257 144 V CA -1.052 61.224 62.300 -0.040 0.000 1.057 144 V CB 1.645 33.474 31.823 0.010 0.000 1.075 144 V HN 0.580 nan 8.190 nan 0.000 0.443 145 T N -0.325 114.182 114.554 -0.079 0.000 2.932 145 T HA 0.809 5.158 4.350 -0.000 0.000 0.289 145 T C -1.164 173.518 174.700 -0.030 0.000 1.039 145 T CA -0.474 61.598 62.100 -0.048 0.000 1.024 145 T CB 1.484 70.461 68.868 0.180 0.000 1.090 145 T HN 0.706 nan 8.240 nan 0.000 0.496 146 Y N -0.015 120.301 120.300 0.027 0.000 2.361 146 Y HA 0.671 5.221 4.550 -0.000 0.000 0.332 146 Y C 1.056 176.769 175.900 -0.312 0.000 1.101 146 Y CA -1.693 56.344 58.100 -0.106 0.000 1.137 146 Y CB -0.056 38.362 38.460 -0.070 0.000 1.207 146 Y HN 1.007 nan 8.280 nan 0.000 0.463 147 G N 2.361 110.874 108.800 -0.479 0.000 2.661 147 G HA2 0.303 4.263 3.960 -0.000 0.000 0.272 147 G HA3 0.303 4.263 3.960 -0.000 0.000 0.272 147 G C -2.307 172.401 174.900 -0.320 0.000 1.296 147 G CA -0.980 43.560 45.100 -0.933 0.000 0.998 147 G HN 0.522 nan 8.290 nan 0.000 0.553 148 P HA 0.229 nan 4.420 nan 0.000 0.277 148 P C -0.808 176.462 177.300 -0.050 0.000 1.276 148 P CA -0.196 62.889 63.100 -0.026 0.000 0.788 148 P CB 0.541 32.273 31.700 0.053 0.000 1.114 149 D N -1.803 118.583 120.400 -0.023 0.000 3.975 149 D HA -0.099 4.541 4.640 -0.000 0.000 0.251 149 D C 0.784 177.060 176.300 -0.041 0.000 1.046 149 D CA 0.584 54.567 54.000 -0.028 0.000 1.135 149 D CB -1.354 39.426 40.800 -0.034 0.000 0.911 149 D HN 0.370 nan 8.370 nan 0.000 0.415 150 T N -0.760 113.773 114.554 -0.034 0.000 2.706 150 T HA -0.036 4.314 4.350 -0.000 0.000 0.255 150 T C 1.716 176.399 174.700 -0.029 0.000 1.048 150 T CA 2.160 64.233 62.100 -0.044 0.000 1.153 150 T CB 0.335 69.176 68.868 -0.046 0.000 0.865 150 T HN 0.473 nan 8.240 nan 0.000 0.414 151 S N -1.306 114.385 115.700 -0.014 0.000 3.037 151 S HA 0.553 5.023 4.470 -0.000 0.000 0.173 151 S C 1.782 176.382 174.600 0.001 0.000 0.681 151 S CA 1.045 59.242 58.200 -0.005 0.000 0.807 151 S CB 0.188 63.389 63.200 0.002 0.000 0.789 151 S HN 0.954 nan 8.310 nan 0.000 0.637 152 G N 1.299 110.106 108.800 0.012 0.000 2.284 152 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 152 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 152 G C 0.481 175.401 174.900 0.034 0.000 0.998 152 G CA 0.804 45.916 45.100 0.021 0.000 0.651 152 G HN 0.699 nan 8.290 nan 0.000 0.489 153 K N 0.076 120.494 120.400 0.030 0.000 2.026 153 K HA -0.285 4.035 4.320 -0.000 0.000 0.145 153 K C -0.006 176.626 176.600 0.054 0.000 0.872 153 K CA 2.351 58.661 56.287 0.038 0.000 0.349 153 K CB -1.523 31.000 32.500 0.039 0.000 0.715 153 K HN 0.427 nan 8.250 nan 0.000 0.815 154 D N 1.944 122.391 120.400 0.078 0.000 2.662 154 D HA -0.030 4.610 4.640 -0.000 0.000 0.233 154 D C 1.717 178.088 176.300 0.118 0.000 1.129 154 D CA 0.795 54.861 54.000 0.111 0.000 0.851 154 D CB 0.476 41.378 40.800 0.170 0.000 1.152 154 D HN 0.411 nan 8.370 nan 0.000 0.507 155 V N 1.643 121.619 119.914 0.104 0.000 2.258 155 V HA -0.424 3.696 4.120 -0.000 0.000 0.259 155 V C 2.020 178.198 176.094 0.140 0.000 1.076 155 V CA 2.053 64.414 62.300 0.102 0.000 1.084 155 V CB -1.411 30.477 31.823 0.108 0.000 0.706 155 V HN 0.527 nan 8.190 nan 0.000 0.461 156 F N 2.128 122.121 119.950 0.071 0.000 2.027 156 F HA -0.233 4.293 4.527 -0.000 0.000 0.297 156 F C 2.762 178.641 175.800 0.131 0.000 1.129 156 F CA 2.652 60.719 58.000 0.113 0.000 1.195 156 F CB -0.784 38.273 39.000 0.095 0.000 0.960 156 F HN 0.181 nan 8.300 nan 0.000 0.485 157 Q N 0.573 120.402 119.800 0.049 0.000 2.077 157 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 157 Q C 2.252 178.203 176.000 -0.081 0.000 0.989 157 Q CA 2.113 57.881 55.803 -0.058 0.000 0.853 157 Q CB -0.735 28.051 28.738 0.079 0.000 0.907 157 Q HN 0.531 nan 8.270 nan 0.000 0.418 158 K N 0.572 120.961 120.400 -0.018 0.000 2.281 158 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 158 K C 2.059 178.651 176.600 -0.014 0.000 1.046 158 K CA 0.902 57.184 56.287 -0.008 0.000 0.938 158 K CB 0.112 32.619 32.500 0.012 0.000 0.737 158 K HN 0.161 nan 8.250 nan 0.000 0.458 159 K N 0.405 120.763 120.400 -0.069 0.000 2.044 159 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 159 K C 2.073 178.650 176.600 -0.038 0.000 1.045 159 K CA 0.765 56.997 56.287 -0.091 0.000 0.951 159 K CB -0.049 32.302 32.500 -0.250 0.000 0.738 159 K HN 0.017 nan 8.250 nan 0.000 0.443 160 K N 1.556 121.887 120.400 -0.114 0.000 2.009 160 K HA -0.127 4.192 4.320 -0.000 0.000 0.210 160 K C 2.180 178.785 176.600 0.009 0.000 1.049 160 K CA 1.223 57.495 56.287 -0.024 0.000 0.929 160 K CB -0.164 32.226 32.500 -0.184 0.000 0.714 160 K HN 0.020 nan 8.250 nan 0.000 0.440 161 L N -0.125 121.084 121.223 -0.024 0.000 2.127 161 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 161 L C 2.390 179.235 176.870 -0.041 0.000 1.089 161 L CA 1.379 56.211 54.840 -0.014 0.000 0.757 161 L CB -0.399 41.655 42.059 -0.009 0.000 0.899 161 L HN 0.448 nan 8.230 nan 0.000 0.434 162 G N -2.182 106.579 108.800 -0.064 0.000 2.494 162 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 162 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 162 G C 1.603 176.283 174.900 -0.367 0.000 1.140 162 G CA 0.462 45.414 45.100 -0.246 0.000 0.801 162 G HN 0.385 nan 8.290 nan 0.000 0.536 163 c N -0.301 118.283 118.600 -0.026 0.000 2.464 163 c HA 0.180 4.750 4.570 -0.000 0.000 0.278 163 c C 2.710 176.909 174.090 0.181 0.000 1.375 163 c CA 0.811 57.220 56.329 0.134 0.000 1.761 163 c CB -0.513 42.163 42.510 0.277 0.000 1.944 163 c HN 0.523 nan 8.230 nan 0.000 0.509 164 Q N -0.267 119.586 119.800 0.089 0.000 2.033 164 Q HA -0.095 4.245 4.340 -0.000 0.000 0.196 164 Q C 2.132 178.138 176.000 0.010 0.000 0.970 164 Q CA 1.340 57.181 55.803 0.063 0.000 0.828 164 Q CB -0.235 28.517 28.738 0.024 0.000 0.895 164 Q HN 0.659 nan 8.270 nan 0.000 0.440 165 L N 0.666 121.870 121.223 -0.031 0.000 1.990 165 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 165 L C 1.995 178.863 176.870 -0.003 0.000 1.072 165 L CA 1.705 56.515 54.840 -0.051 0.000 0.755 165 L CB -0.476 41.560 42.059 -0.039 0.000 0.889 165 L HN 0.273 nan 8.230 nan 0.000 0.432 166 L N -0.561 120.675 121.223 0.021 0.000 2.127 166 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 166 L C 2.530 179.545 176.870 0.242 0.000 1.089 166 L CA 1.362 56.314 54.840 0.186 0.000 0.757 166 L CB -1.545 40.641 42.059 0.212 0.000 0.899 166 L HN 0.574 nan 8.230 nan 0.000 0.434 167 G N 0.224 109.130 108.800 0.177 0.000 2.480 167 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.216 167 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.216 167 G C 1.630 176.397 174.900 -0.221 0.000 1.200 167 G CA 1.072 46.067 45.100 -0.175 0.000 0.782 167 G HN 0.195 nan 8.290 nan 0.000 0.554 168 K N -0.184 120.113 120.400 -0.172 0.000 2.032 168 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 168 K C 2.154 178.680 176.600 -0.123 0.000 1.048 168 K CA 1.594 57.738 56.287 -0.239 0.000 0.927 168 K CB -0.816 31.372 32.500 -0.519 0.000 0.712 168 K HN 0.363 nan 8.250 nan 0.000 0.441 169 Y N 1.581 121.799 120.300 -0.136 0.000 2.030 169 Y HA -0.385 4.165 4.550 -0.000 0.000 0.272 169 Y C 2.063 177.927 175.900 -0.060 0.000 1.185 169 Y CA 2.630 60.717 58.100 -0.022 0.000 1.120 169 Y CB -0.526 37.940 38.460 0.010 0.000 0.955 169 Y HN 0.082 nan 8.280 nan 0.000 0.495 170 K N -0.150 120.072 120.400 -0.296 0.000 2.089 170 K HA -0.306 4.014 4.320 -0.000 0.000 0.210 170 K C 2.314 178.710 176.600 -0.340 0.000 1.048 170 K CA 2.092 58.130 56.287 -0.414 0.000 0.926 170 K CB -0.376 31.885 32.500 -0.399 0.000 0.714 170 K HN 0.538 nan 8.250 nan 0.000 0.448 171 Q N -0.060 119.582 119.800 -0.262 0.000 2.297 171 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 171 Q C 1.799 177.712 176.000 -0.146 0.000 0.962 171 Q CA 0.731 56.420 55.803 -0.189 0.000 0.879 171 Q CB 0.280 28.921 28.738 -0.161 0.000 0.947 171 Q HN 0.325 nan 8.270 nan 0.000 0.462 172 I N -0.142 120.343 120.570 -0.141 0.000 2.810 172 I HA -0.107 4.063 4.170 -0.000 0.000 0.262 172 I C 2.127 178.144 176.117 -0.166 0.000 1.131 172 I CA 0.277 61.532 61.300 -0.076 0.000 1.453 172 I CB -0.519 37.551 38.000 0.115 0.000 1.161 172 I HN 0.128 nan 8.210 nan 0.000 0.444 173 I N 1.679 122.092 120.570 -0.262 0.000 2.264 173 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 173 I C 2.501 178.475 176.117 -0.239 0.000 1.111 173 I CA 1.699 62.828 61.300 -0.286 0.000 1.382 173 I CB -0.227 37.492 38.000 -0.470 0.000 1.060 173 I HN 0.159 nan 8.210 nan 0.000 0.418 174 A N -0.695 121.992 122.820 -0.223 0.000 2.019 174 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 174 A C 2.212 179.713 177.584 -0.139 0.000 1.164 174 A CA 1.998 53.935 52.037 -0.166 0.000 0.644 174 A CB -0.970 17.941 19.000 -0.148 0.000 0.805 174 A HN 0.334 nan 8.150 nan 0.000 0.449 175 V N -0.084 119.741 119.914 -0.149 0.000 2.261 175 V HA -0.190 3.930 4.120 -0.000 0.000 0.235 175 V C 2.348 178.316 176.094 -0.209 0.000 1.044 175 V CA 1.407 63.624 62.300 -0.137 0.000 1.007 175 V CB -1.353 30.398 31.823 -0.121 0.000 0.647 175 V HN 0.539 nan 8.190 nan 0.000 0.462 176 L N 0.656 121.672 121.223 -0.346 0.000 2.125 176 L HA -0.371 3.969 4.340 -0.000 0.000 0.234 176 L C 2.456 179.126 176.870 -0.333 0.000 1.110 176 L CA 2.319 56.908 54.840 -0.418 0.000 0.832 176 L CB -0.956 40.894 42.059 -0.348 0.000 0.922 176 L HN 0.510 nan 8.230 nan 0.000 0.449 177 A N -1.865 120.790 122.820 -0.275 0.000 2.239 177 A HA -0.145 4.174 4.320 -0.000 0.000 0.209 177 A C 2.167 179.634 177.584 -0.195 0.000 1.171 177 A CA 1.134 53.012 52.037 -0.265 0.000 0.768 177 A CB -0.279 18.603 19.000 -0.197 0.000 0.790 177 A HN 0.600 nan 8.150 nan 0.000 0.478 178 Q N -1.006 118.709 119.800 -0.142 0.000 2.324 178 Q HA 0.122 4.462 4.340 -0.000 0.000 0.207 178 Q C 2.121 178.114 176.000 -0.013 0.000 0.928 178 Q CA 0.812 56.573 55.803 -0.070 0.000 0.890 178 Q CB -0.044 28.668 28.738 -0.043 0.000 1.001 178 Q HN 0.559 nan 8.270 nan 0.000 0.517 179 A N 0.694 123.537 122.820 0.038 0.000 1.902 179 A HA 0.035 4.354 4.320 -0.000 0.000 0.217 179 A C 0.782 178.554 177.584 0.312 0.000 1.181 179 A CA 1.439 53.612 52.037 0.227 0.000 0.623 179 A CB -0.173 19.093 19.000 0.443 0.000 0.818 179 A HN 0.515 nan 8.150 nan 0.000 0.443 180 F N 0.000 119.990 119.950 0.066 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 180 F CA 0.000 58.040 58.000 0.066 0.000 1.383 180 F CB 0.000 39.059 39.000 0.099 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574