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 3eey_1_C DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE YLPSGDHSIS TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKISEG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.877 176.870 0.012 0.000 1.165 1 L CA 0.000 54.845 54.840 0.009 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 T N 5.263 119.825 114.554 0.013 0.000 2.893 2 T HA 0.607 4.957 4.350 -0.000 0.000 0.293 2 T C -0.015 174.702 174.700 0.029 0.000 1.027 2 T CA -0.476 61.633 62.100 0.016 0.000 0.988 2 T CB 1.794 70.663 68.868 0.002 0.000 1.043 2 T HN 0.501 nan 8.240 nan 0.000 0.461 3 I N 2.982 123.584 120.570 0.052 0.000 2.662 3 I HA 0.070 4.239 4.170 -0.000 0.000 0.285 3 I C 0.868 177.033 176.117 0.078 0.000 1.161 3 I CA 0.111 61.469 61.300 0.097 0.000 1.415 3 I CB 0.357 38.456 38.000 0.167 0.000 1.385 3 I HN 0.377 nan 8.210 nan 0.000 0.552 4 K N 5.591 126.044 120.400 0.090 0.000 2.154 4 K HA 0.152 4.471 4.320 -0.000 0.000 0.264 4 K C 0.135 176.781 176.600 0.076 0.000 1.008 4 K CA -0.741 55.574 56.287 0.047 0.000 0.937 4 K CB 0.478 33.005 32.500 0.045 0.000 1.002 4 K HN 0.581 nan 8.250 nan 0.000 0.469 5 N N 0.005 118.664 118.700 -0.069 0.000 2.260 5 N HA -0.056 4.684 4.740 -0.000 0.000 0.230 5 N C 0.349 175.943 175.510 0.140 0.000 1.323 5 N CA 0.123 53.099 53.050 -0.125 0.000 0.897 5 N CB 0.241 38.610 38.487 -0.197 0.000 1.146 5 N HN 0.363 nan 8.380 nan 0.000 0.460 6 S N -0.599 115.237 115.700 0.227 0.000 2.370 6 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 6 S C 1.655 176.328 174.600 0.121 0.000 1.033 6 S CA 0.983 59.306 58.200 0.206 0.000 1.011 6 S CB -0.495 62.794 63.200 0.149 0.000 0.852 6 S HN 0.563 nan 8.310 nan 0.000 0.457 7 L N 1.988 123.251 121.223 0.066 0.000 2.046 7 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 7 L C 2.240 179.107 176.870 -0.005 0.000 1.077 7 L CA 2.031 56.905 54.840 0.056 0.000 0.747 7 L CB -1.223 40.863 42.059 0.045 0.000 0.896 7 L HN 0.302 nan 8.230 nan 0.000 0.432 8 G N -1.728 107.054 108.800 -0.030 0.000 2.408 8 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 8 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 8 G C 1.465 176.397 174.900 0.052 0.000 1.150 8 G CA 0.565 45.625 45.100 -0.068 0.000 0.776 8 G HN 0.521 nan 8.290 nan 0.000 0.542 9 Q N 0.725 120.609 119.800 0.139 0.000 2.167 9 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 9 Q C 3.009 179.216 176.000 0.346 0.000 0.970 9 Q CA 1.440 57.380 55.803 0.228 0.000 0.855 9 Q CB -0.136 28.778 28.738 0.294 0.000 0.911 9 Q HN 0.646 nan 8.270 nan 0.000 0.438 10 S N 0.207 116.086 115.700 0.297 0.000 2.370 10 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 10 S C 1.684 176.475 174.600 0.319 0.000 1.033 10 S CA 1.209 59.589 58.200 0.301 0.000 1.011 10 S CB -0.759 62.581 63.200 0.232 0.000 0.852 10 S HN 0.468 nan 8.310 nan 0.000 0.457 11 H N 1.451 120.546 119.070 0.042 0.000 2.353 11 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 11 H C 1.774 177.215 175.328 0.189 0.000 1.090 11 H CA 1.534 57.541 56.048 -0.069 0.000 1.327 11 H CB -0.249 29.228 29.762 -0.475 0.000 1.383 11 H HN 0.452 nan 8.280 nan 0.000 0.508 12 D N 0.347 120.901 120.400 0.256 0.000 2.117 12 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 12 D C 1.933 178.332 176.300 0.165 0.000 0.987 12 D CA 1.039 55.135 54.000 0.161 0.000 0.829 12 D CB -0.538 40.285 40.800 0.037 0.000 0.961 12 D HN 0.401 nan 8.370 nan 0.000 0.460 13 Y N 0.401 120.831 120.300 0.216 0.000 2.242 13 Y HA -0.116 4.433 4.550 -0.000 0.000 0.291 13 Y C 2.346 178.439 175.900 0.322 0.000 1.137 13 Y CA 0.360 58.615 58.100 0.258 0.000 1.181 13 Y CB 0.061 38.621 38.460 0.167 0.000 0.989 13 Y HN -0.028 nan 8.280 nan 0.000 0.527 14 I N 0.200 121.026 120.570 0.427 0.000 2.252 14 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 14 I C 2.036 178.341 176.117 0.312 0.000 1.102 14 I CA 1.525 63.036 61.300 0.352 0.000 1.385 14 I CB -1.003 37.214 38.000 0.361 0.000 1.064 14 I HN 0.183 nan 8.210 nan 0.000 0.414 15 K N 0.127 120.724 120.400 0.328 0.000 2.103 15 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 15 K C 2.158 178.849 176.600 0.152 0.000 1.048 15 K CA 1.421 57.836 56.287 0.213 0.000 0.930 15 K CB -0.131 32.510 32.500 0.236 0.000 0.716 15 K HN 0.205 nan 8.250 nan 0.000 0.444 16 M N -1.103 118.608 119.600 0.186 0.000 2.175 16 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 16 M C 1.309 177.602 176.300 -0.010 0.000 1.063 16 M CA 1.636 56.977 55.300 0.070 0.000 1.119 16 M CB 0.062 32.706 32.600 0.073 0.000 1.377 16 M HN 0.090 nan 8.290 nan 0.000 0.415 17 F N -1.471 118.530 119.950 0.086 0.000 2.505 17 F HA 0.109 4.636 4.527 0.000 0.000 0.289 17 F C 0.663 176.491 175.800 0.046 0.000 1.101 17 F CA -0.083 57.962 58.000 0.075 0.000 1.446 17 F CB 0.428 39.490 39.000 0.103 0.000 1.123 17 F HN -0.322 nan 8.300 nan 0.000 0.564 18 V N 3.591 123.625 119.914 0.199 0.000 2.406 18 V HA 0.170 4.290 4.120 -0.000 0.000 0.272 18 V C 0.015 176.129 176.094 0.034 0.000 1.043 18 V CA -0.716 61.639 62.300 0.091 0.000 0.915 18 V CB 0.454 32.293 31.823 0.027 0.000 0.988 18 V HN 0.074 nan 8.190 nan 0.000 0.466 19 K N 3.825 124.240 120.400 0.025 0.000 2.280 19 K HA 0.646 4.966 4.320 -0.000 0.000 0.234 19 K C -0.527 176.069 176.600 -0.007 0.000 1.028 19 K CA -0.953 55.336 56.287 0.003 0.000 0.882 19 K CB 1.780 34.283 32.500 0.005 0.000 1.194 19 K HN 0.471 nan 8.250 nan 0.000 0.458 20 E N -0.119 120.073 120.200 -0.013 0.000 2.360 20 E HA 0.156 4.506 4.350 -0.000 0.000 0.269 20 E C 0.477 177.071 176.600 -0.010 0.000 1.022 20 E CA 0.557 56.946 56.400 -0.018 0.000 0.887 20 E CB 0.603 30.292 29.700 -0.019 0.000 0.990 20 E HN 0.927 nan 8.360 nan 0.000 0.426 21 G N 3.193 111.985 108.800 -0.014 0.000 2.195 21 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 21 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 21 G C 0.080 174.983 174.900 0.005 0.000 0.984 21 G CA -0.068 45.029 45.100 -0.006 0.000 0.633 21 G HN 0.543 nan 8.290 nan 0.000 0.525 22 D N 0.785 121.190 120.400 0.008 0.000 2.360 22 D HA 0.504 5.144 4.640 -0.000 0.000 0.242 22 D C 0.436 176.756 176.300 0.033 0.000 1.184 22 D CA 0.691 54.708 54.000 0.027 0.000 0.930 22 D CB 0.771 41.592 40.800 0.034 0.000 1.161 22 D HN 0.066 nan 8.370 nan 0.000 0.447 23 T N 0.557 115.152 114.554 0.068 0.000 2.758 23 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 23 T C 0.018 174.792 174.700 0.122 0.000 0.981 23 T CA -0.679 61.485 62.100 0.108 0.000 0.965 23 T CB 0.801 69.775 68.868 0.177 0.000 0.927 23 T HN 0.229 nan 8.240 nan 0.000 0.448 24 V N 1.216 121.197 119.914 0.112 0.000 3.074 24 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 24 V C -0.829 175.360 176.094 0.159 0.000 1.117 24 V CA -0.958 61.404 62.300 0.103 0.000 1.014 24 V CB 2.054 33.898 31.823 0.035 0.000 1.057 24 V HN 0.532 nan 8.190 nan 0.000 0.438 25 V N 1.377 121.368 119.914 0.129 0.000 2.588 25 V HA 0.507 4.626 4.120 -0.000 0.000 0.304 25 V C -1.110 175.024 176.094 0.067 0.000 1.042 25 V CA -0.186 62.211 62.300 0.161 0.000 0.877 25 V CB 1.559 33.483 31.823 0.168 0.000 0.996 25 V HN 1.048 nan 8.190 nan 0.000 0.425 26 D N 3.382 123.834 120.400 0.087 0.000 2.412 26 D HA 0.548 5.188 4.640 -0.000 0.000 0.224 26 D C 0.677 177.025 176.300 0.079 0.000 1.093 26 D CA -0.115 53.909 54.000 0.040 0.000 0.850 26 D CB 1.970 42.798 40.800 0.047 0.000 1.046 26 D HN 0.613 nan 8.370 nan 0.000 0.507 27 A N 2.934 125.685 122.820 -0.115 0.000 2.169 27 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 27 A C 0.884 178.539 177.584 0.118 0.000 1.153 27 A CA 0.593 52.548 52.037 -0.136 0.000 0.756 27 A CB 0.012 18.444 19.000 -0.946 0.000 0.813 27 A HN 0.523 nan 8.150 nan 0.000 0.471 28 T N -4.516 110.085 114.554 0.078 0.000 3.209 28 T HA 0.284 4.634 4.350 -0.000 0.000 0.366 28 T C 0.563 175.317 174.700 0.090 0.000 1.293 28 T CA -0.248 61.934 62.100 0.137 0.000 1.417 28 T CB -0.226 68.747 68.868 0.175 0.000 1.013 28 T HN 0.109 nan 8.240 nan 0.000 0.572 29 C N 2.007 121.353 119.300 0.076 0.000 2.388 29 C HA 0.290 4.750 4.460 -0.000 0.000 0.277 29 C C 2.561 177.576 174.990 0.042 0.000 1.210 29 C CA 2.018 61.064 59.018 0.047 0.000 1.743 29 C CB -1.347 26.405 27.740 0.021 0.000 2.047 29 C HN 1.345 nan 8.230 nan 0.000 0.458 30 G N 0.298 109.118 108.800 0.034 0.000 2.591 30 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.298 30 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.298 30 G C 0.614 175.523 174.900 0.015 0.000 1.195 30 G CA 0.709 45.823 45.100 0.024 0.000 0.989 30 G HN 0.448 nan 8.290 nan 0.000 0.551 31 N N 2.715 121.426 118.700 0.018 0.000 2.463 31 N HA 0.227 4.966 4.740 -0.000 0.000 0.181 31 N C 1.804 177.327 175.510 0.022 0.000 1.078 31 N CA 2.086 55.145 53.050 0.015 0.000 0.902 31 N CB 0.234 38.730 38.487 0.014 0.000 0.970 31 N HN 2.019 nan 8.380 nan 0.000 0.451 32 G N 0.629 109.449 108.800 0.034 0.000 2.148 32 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.203 32 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.203 32 G C 0.876 175.814 174.900 0.063 0.000 0.993 32 G CA 0.044 45.167 45.100 0.038 0.000 0.661 32 G HN 0.241 nan 8.290 nan 0.000 0.518 33 N N 0.816 119.564 118.700 0.080 0.000 2.058 33 N HA -0.071 4.668 4.740 -0.000 0.000 0.191 33 N C 1.419 177.036 175.510 0.178 0.000 1.037 33 N CA 1.587 54.706 53.050 0.116 0.000 0.848 33 N CB -0.187 38.363 38.487 0.104 0.000 1.021 33 N HN 0.371 nan 8.380 nan 0.000 0.422 34 D N 0.241 120.744 120.400 0.172 0.000 2.219 34 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 34 D C 1.707 178.116 176.300 0.182 0.000 0.970 34 D CA 0.894 55.015 54.000 0.202 0.000 0.851 34 D CB -0.367 40.522 40.800 0.149 0.000 0.943 34 D HN 0.294 nan 8.370 nan 0.000 0.488 35 T N 0.324 114.943 114.554 0.108 0.000 2.777 35 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 35 T C 2.062 176.788 174.700 0.043 0.000 1.040 35 T CA 1.334 63.465 62.100 0.052 0.000 1.141 35 T CB -0.189 68.691 68.868 0.019 0.000 0.868 35 T HN 0.171 nan 8.240 nan 0.000 0.444 36 A N 1.151 124.018 122.820 0.078 0.000 1.929 36 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 36 A C 1.987 179.630 177.584 0.099 0.000 1.176 36 A CA 0.931 53.010 52.037 0.069 0.000 0.628 36 A CB -0.897 18.151 19.000 0.080 0.000 0.816 36 A HN 0.445 nan 8.150 nan 0.000 0.444 37 F N 0.822 120.780 119.950 0.013 0.000 2.069 37 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 37 F C 1.833 177.618 175.800 -0.025 0.000 1.113 37 F CA 1.839 59.841 58.000 0.004 0.000 1.214 37 F CB -0.463 38.524 39.000 -0.021 0.000 0.978 37 F HN 0.138 nan 8.300 nan 0.000 0.474 38 L N -0.039 121.021 121.223 -0.272 0.000 2.083 38 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 38 L C 2.805 179.535 176.870 -0.233 0.000 1.083 38 L CA 1.139 55.772 54.840 -0.345 0.000 0.752 38 L CB -1.120 40.862 42.059 -0.127 0.000 0.899 38 L HN 0.307 nan 8.230 nan 0.000 0.433 39 A N 0.007 122.746 122.820 -0.135 0.000 1.902 39 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 39 A C 2.520 180.044 177.584 -0.101 0.000 1.181 39 A CA 1.962 53.938 52.037 -0.102 0.000 0.623 39 A CB -0.662 18.298 19.000 -0.067 0.000 0.818 39 A HN 0.526 nan 8.150 nan 0.000 0.443 40 S N -0.130 115.508 115.700 -0.103 0.000 2.402 40 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 40 S C 1.816 176.349 174.600 -0.113 0.000 1.021 40 S CA 1.290 59.442 58.200 -0.079 0.000 0.974 40 S CB -0.609 62.573 63.200 -0.029 0.000 0.800 40 S HN 0.447 nan 8.310 nan 0.000 0.484 41 L N 0.486 121.583 121.223 -0.209 0.000 2.217 41 L HA 0.128 4.468 4.340 -0.000 0.000 0.211 41 L C 2.531 179.328 176.870 -0.123 0.000 1.107 41 L CA 0.645 55.366 54.840 -0.198 0.000 0.783 41 L CB -0.280 41.575 42.059 -0.340 0.000 0.919 41 L HN 0.307 nan 8.230 nan 0.000 0.442 42 V N -0.803 119.041 119.914 -0.117 0.000 3.471 42 V HA 0.265 4.385 4.120 -0.000 0.000 0.258 42 V C 1.154 177.213 176.094 -0.058 0.000 1.192 42 V CA 0.834 63.087 62.300 -0.079 0.000 1.116 42 V CB -0.023 31.752 31.823 -0.081 0.000 0.792 42 V HN 0.650 nan 8.190 nan 0.000 0.459 43 G N 0.090 108.855 108.800 -0.059 0.000 2.693 43 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.226 43 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.226 43 G C 0.405 175.280 174.900 -0.043 0.000 1.354 43 G CA 0.384 45.458 45.100 -0.043 0.000 0.873 43 G HN 0.305 nan 8.290 nan 0.000 0.562 44 E N -0.338 119.841 120.200 -0.034 0.000 2.158 44 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 44 E C 1.875 178.454 176.600 -0.035 0.000 0.982 44 E CA 0.913 57.293 56.400 -0.034 0.000 0.823 44 E CB -0.066 29.619 29.700 -0.026 0.000 0.766 44 E HN 0.392 nan 8.360 nan 0.000 0.468 45 N N 0.062 118.744 118.700 -0.029 0.000 2.336 45 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 45 N C 0.222 175.716 175.510 -0.027 0.000 1.113 45 N CA 0.267 53.302 53.050 -0.025 0.000 0.858 45 N CB 0.994 39.472 38.487 -0.015 0.000 0.970 45 N HN 0.023 nan 8.380 nan 0.000 0.471 46 G N 0.336 109.113 108.800 -0.038 0.000 2.511 46 G HA2 0.525 4.484 3.960 -0.000 0.000 0.316 46 G HA3 0.525 4.484 3.960 -0.000 0.000 0.316 46 G C -0.513 174.344 174.900 -0.072 0.000 1.210 46 G CA -0.227 44.848 45.100 -0.042 0.000 0.969 46 G HN 0.075 nan 8.290 nan 0.000 0.492 47 R N -0.927 119.526 120.500 -0.080 0.000 2.574 47 R HA 0.548 4.888 4.340 -0.000 0.000 0.288 47 R C -1.545 174.650 176.300 -0.174 0.000 1.004 47 R CA -0.558 55.440 56.100 -0.169 0.000 0.895 47 R CB 1.798 31.984 30.300 -0.189 0.000 1.191 47 R HN 0.365 nan 8.270 nan 0.000 0.444 48 V N 5.457 125.214 119.914 -0.261 0.000 2.409 48 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 48 V C -0.732 175.164 176.094 -0.330 0.000 1.020 48 V CA -0.626 61.564 62.300 -0.184 0.000 0.848 48 V CB 1.217 32.965 31.823 -0.124 0.000 0.990 48 V HN 0.585 nan 8.190 nan 0.000 0.430 49 F N 2.725 122.637 119.950 -0.064 0.000 2.411 49 F HA 0.714 5.240 4.527 -0.000 0.000 0.350 49 F C 0.979 176.653 175.800 -0.211 0.000 1.114 49 F CA -0.152 57.750 58.000 -0.162 0.000 1.135 49 F CB 1.688 40.651 39.000 -0.063 0.000 1.120 49 F HN 0.563 nan 8.300 nan 0.000 0.495 50 G N 3.211 111.871 108.800 -0.233 0.000 2.452 50 G HA2 0.671 4.631 3.960 -0.000 0.000 0.324 50 G HA3 0.671 4.631 3.960 -0.000 0.000 0.324 50 G C -1.801 172.825 174.900 -0.457 0.000 1.214 50 G CA -0.446 44.534 45.100 -0.199 0.000 0.947 50 G HN 0.384 nan 8.290 nan 0.000 0.478 51 F N 0.784 120.713 119.950 -0.034 0.000 2.540 51 F HA 0.558 5.085 4.527 -0.000 0.000 0.317 51 F C -0.135 175.625 175.800 -0.067 0.000 1.104 51 F CA -0.698 57.261 58.000 -0.069 0.000 0.913 51 F CB 3.002 41.968 39.000 -0.057 0.000 1.170 51 F HN 0.284 nan 8.300 nan 0.000 0.450 52 D N 2.083 122.533 120.400 0.082 0.000 2.654 52 D HA 0.326 4.966 4.640 -0.000 0.000 0.231 52 D C 0.123 176.422 176.300 -0.002 0.000 1.239 52 D CA -0.343 53.670 54.000 0.022 0.000 0.790 52 D CB 2.326 43.130 40.800 0.007 0.000 1.480 52 D HN 0.574 nan 8.370 nan 0.000 0.442 53 I N -1.356 119.199 120.570 -0.026 0.000 3.883 53 I HA 0.243 4.413 4.170 -0.000 0.000 0.326 53 I C 0.267 176.377 176.117 -0.013 0.000 1.283 53 I CA 0.003 61.289 61.300 -0.023 0.000 1.161 53 I CB 0.204 38.180 38.000 -0.039 0.000 1.012 53 I HN 0.007 nan 8.210 nan 0.000 0.421 54 Q N 1.660 121.453 119.800 -0.013 0.000 2.282 54 Q HA 0.224 4.564 4.340 -0.000 0.000 0.260 54 Q C -0.165 175.827 176.000 -0.013 0.000 0.964 54 Q CA -0.653 55.143 55.803 -0.011 0.000 0.880 54 Q CB 2.341 31.072 28.738 -0.012 0.000 1.286 54 Q HN 0.166 nan 8.270 nan 0.000 0.445 55 D N 1.473 121.866 120.400 -0.012 0.000 2.178 55 D HA -0.142 4.497 4.640 -0.000 0.000 0.202 55 D C 1.434 177.726 176.300 -0.014 0.000 0.974 55 D CA 1.202 55.194 54.000 -0.013 0.000 0.841 55 D CB 0.351 41.145 40.800 -0.010 0.000 0.953 55 D HN 0.472 nan 8.370 nan 0.000 0.478 56 K N 0.919 121.311 120.400 -0.014 0.000 2.057 56 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 56 K C 1.992 178.583 176.600 -0.015 0.000 1.049 56 K CA 1.201 57.479 56.287 -0.015 0.000 0.931 56 K CB 0.055 32.544 32.500 -0.018 0.000 0.714 56 K HN -0.028 nan 8.250 nan 0.000 0.440 57 A N 1.294 124.106 122.820 -0.015 0.000 1.929 57 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 57 A C 1.998 179.573 177.584 -0.015 0.000 1.176 57 A CA 0.950 52.980 52.037 -0.012 0.000 0.628 57 A CB -0.343 18.652 19.000 -0.007 0.000 0.816 57 A HN 0.263 nan 8.150 nan 0.000 0.444 58 I N 0.000 120.558 120.570 -0.021 0.000 2.252 58 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 58 I C 2.909 179.009 176.117 -0.028 0.000 1.102 58 I CA 1.451 62.732 61.300 -0.031 0.000 1.385 58 I CB -1.521 36.456 38.000 -0.038 0.000 1.064 58 I HN 0.363 nan 8.210 nan 0.000 0.414 59 A N 1.188 123.995 122.820 -0.021 0.000 1.898 59 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 59 A C 2.072 179.647 177.584 -0.015 0.000 1.181 59 A CA 1.738 53.764 52.037 -0.018 0.000 0.620 59 A CB -0.659 18.332 19.000 -0.015 0.000 0.819 59 A HN 0.390 nan 8.150 nan 0.000 0.442 60 N N -0.164 118.528 118.700 -0.013 0.000 2.166 60 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 60 N C 1.681 177.187 175.510 -0.007 0.000 1.019 60 N CA 1.919 54.964 53.050 -0.008 0.000 0.856 60 N CB -0.771 37.712 38.487 -0.006 0.000 0.993 60 N HN 0.500 nan 8.380 nan 0.000 0.426 61 T N -0.002 114.546 114.554 -0.010 0.000 2.857 61 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 61 T C 1.843 176.532 174.700 -0.019 0.000 1.048 61 T CA 1.445 63.538 62.100 -0.011 0.000 1.139 61 T CB -0.482 68.376 68.868 -0.016 0.000 0.874 61 T HN 0.295 nan 8.240 nan 0.000 0.455 62 T N 1.881 116.420 114.554 -0.025 0.000 2.746 62 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 62 T C 1.932 176.620 174.700 -0.020 0.000 1.039 62 T CA 1.193 63.276 62.100 -0.028 0.000 1.142 62 T CB -0.139 68.712 68.868 -0.030 0.000 0.866 62 T HN 0.388 nan 8.240 nan 0.000 0.444 63 K N 1.007 121.399 120.400 -0.014 0.000 2.026 63 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 63 K C 2.413 179.009 176.600 -0.005 0.000 1.048 63 K CA 1.032 57.313 56.287 -0.009 0.000 0.929 63 K CB -0.017 32.479 32.500 -0.007 0.000 0.713 63 K HN 0.026 nan 8.250 nan 0.000 0.439 64 K N 0.853 121.251 120.400 -0.002 0.000 2.001 64 K HA -0.167 4.153 4.320 -0.000 0.000 0.214 64 K C 2.205 178.807 176.600 0.002 0.000 1.050 64 K CA 1.608 57.898 56.287 0.005 0.000 0.934 64 K CB -0.426 32.081 32.500 0.012 0.000 0.718 64 K HN 0.227 nan 8.250 nan 0.000 0.443 65 L N 0.476 121.696 121.223 -0.006 0.000 2.093 65 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 65 L C 2.392 179.253 176.870 -0.015 0.000 1.085 65 L CA 1.207 56.040 54.840 -0.012 0.000 0.755 65 L CB -0.579 41.465 42.059 -0.026 0.000 0.904 65 L HN 0.176 nan 8.230 nan 0.000 0.435 66 T N -1.364 113.180 114.554 -0.016 0.000 2.821 66 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 66 T C 1.421 176.115 174.700 -0.009 0.000 1.046 66 T CA 1.224 63.315 62.100 -0.015 0.000 1.139 66 T CB -0.226 68.632 68.868 -0.016 0.000 0.871 66 T HN 0.261 nan 8.240 nan 0.000 0.454 67 D N 1.327 121.724 120.400 -0.005 0.000 2.178 67 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 67 D C 1.615 177.916 176.300 0.001 0.000 0.980 67 D CA 0.834 54.833 54.000 -0.001 0.000 0.842 67 D CB -0.133 40.668 40.800 0.002 0.000 0.948 67 D HN 0.375 nan 8.370 nan 0.000 0.472 68 L N -0.376 120.848 121.223 0.001 0.000 2.667 68 L HA 0.173 4.513 4.340 -0.000 0.000 0.232 68 L C 0.255 177.124 176.870 -0.002 0.000 1.138 68 L CA -0.272 54.571 54.840 0.004 0.000 0.921 68 L CB -0.267 41.799 42.059 0.012 0.000 1.180 68 L HN -0.116 nan 8.230 nan 0.000 0.487 69 N N 0.858 119.553 118.700 -0.007 0.000 2.758 69 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 69 N C 0.107 175.606 175.510 -0.019 0.000 1.076 69 N CA 0.587 53.630 53.050 -0.013 0.000 0.696 69 N CB -1.104 37.377 38.487 -0.010 0.000 0.979 69 N HN 0.375 nan 8.380 nan 0.000 0.550 70 L N -0.891 120.318 121.223 -0.022 0.000 2.966 70 L HA 0.327 4.667 4.340 -0.000 0.000 0.262 70 L C 1.659 178.503 176.870 -0.044 0.000 1.165 70 L CA -0.295 54.526 54.840 -0.031 0.000 0.978 70 L CB 0.135 42.180 42.059 -0.024 0.000 1.337 70 L HN 0.213 nan 8.230 nan 0.000 0.563 71 I N 0.449 120.994 120.570 -0.042 0.000 2.614 71 I HA -0.197 3.973 4.170 -0.000 0.000 0.258 71 I C 1.816 177.894 176.117 -0.065 0.000 1.189 71 I CA 1.512 62.781 61.300 -0.053 0.000 1.462 71 I CB -0.061 37.914 38.000 -0.042 0.000 1.092 71 I HN 0.199 nan 8.210 nan 0.000 0.442 72 D N 0.852 121.217 120.400 -0.059 0.000 2.224 72 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 72 D C 1.871 178.120 176.300 -0.084 0.000 0.965 72 D CA 0.937 54.900 54.000 -0.062 0.000 0.852 72 D CB -0.085 40.686 40.800 -0.048 0.000 0.947 72 D HN 0.564 nan 8.370 nan 0.000 0.494 73 R N 0.233 120.676 120.500 -0.094 0.000 2.334 73 R HA 0.190 4.529 4.340 -0.000 0.000 0.216 73 R C 0.165 176.361 176.300 -0.174 0.000 0.905 73 R CA -0.000 56.028 56.100 -0.120 0.000 1.064 73 R CB 0.385 30.627 30.300 -0.098 0.000 1.046 73 R HN -0.129 nan 8.270 nan 0.000 0.508 74 V N 1.872 121.687 119.914 -0.166 0.000 2.398 74 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 74 V C -0.234 175.720 176.094 -0.234 0.000 1.026 74 V CA -0.565 61.613 62.300 -0.203 0.000 0.868 74 V CB 1.803 33.542 31.823 -0.139 0.000 0.982 74 V HN 0.124 nan 8.190 nan 0.000 0.443 75 T N 6.717 121.064 114.554 -0.344 0.000 2.781 75 T HA 0.523 4.873 4.350 -0.000 0.000 0.305 75 T C -0.195 174.352 174.700 -0.255 0.000 1.001 75 T CA -0.215 61.709 62.100 -0.292 0.000 0.950 75 T CB 0.216 68.858 68.868 -0.377 0.000 0.955 75 T HN 0.344 nan 8.240 nan 0.000 0.471 76 L N 4.590 125.691 121.223 -0.203 0.000 2.276 76 L HA 0.548 4.888 4.340 -0.000 0.000 0.286 76 L C -0.234 176.485 176.870 -0.250 0.000 1.061 76 L CA -0.614 54.093 54.840 -0.221 0.000 0.807 76 L CB 0.775 42.748 42.059 -0.144 0.000 1.177 76 L HN 0.525 nan 8.230 nan 0.000 0.429 77 I N 4.184 124.520 120.570 -0.391 0.000 2.418 77 I HA 0.216 4.385 4.170 -0.000 0.000 0.287 77 I C 0.171 176.137 176.117 -0.251 0.000 1.008 77 I CA -0.455 60.593 61.300 -0.420 0.000 1.104 77 I CB 1.806 39.301 38.000 -0.842 0.000 1.264 77 I HN 0.470 nan 8.210 nan 0.000 0.438 78 K N 5.461 125.781 120.400 -0.133 0.000 2.142 78 K HA 0.202 4.521 4.320 -0.000 0.000 0.250 78 K C -1.186 175.411 176.600 -0.006 0.000 1.148 78 K CA 0.218 56.475 56.287 -0.050 0.000 1.040 78 K CB -0.009 32.475 32.500 -0.027 0.000 1.569 78 K HN 0.531 nan 8.250 nan 0.000 0.361 79 D N 0.647 121.068 120.400 0.034 0.000 2.639 79 D HA 0.308 4.948 4.640 -0.000 0.000 0.271 79 D C -0.809 175.549 176.300 0.097 0.000 1.254 79 D CA -0.368 53.688 54.000 0.093 0.000 0.810 79 D CB 1.512 42.406 40.800 0.156 0.000 1.351 79 D HN 0.371 nan 8.370 nan 0.000 0.427 80 G N -0.080 108.735 108.800 0.024 0.000 2.441 80 G HA2 0.144 4.104 3.960 -0.000 0.000 0.243 80 G HA3 0.144 4.104 3.960 -0.000 0.000 0.243 80 G C 1.176 175.987 174.900 -0.149 0.000 1.281 80 G CA 0.022 45.060 45.100 -0.103 0.000 0.854 80 G HN 0.670 nan 8.290 nan 0.000 0.560 81 H N 0.620 119.581 119.070 -0.182 0.000 2.518 81 H HA -0.175 4.381 4.556 -0.000 0.000 0.292 81 H C 1.899 177.059 175.328 -0.281 0.000 1.068 81 H CA 1.106 56.889 56.048 -0.440 0.000 1.275 81 H CB 0.125 29.737 29.762 -0.250 0.000 1.375 81 H HN 0.637 nan 8.280 nan 0.000 0.563 82 Q N 1.629 121.521 119.800 0.153 0.000 2.437 82 Q HA -0.088 4.251 4.340 -0.000 0.000 0.210 82 Q C 0.281 176.277 176.000 -0.006 0.000 0.972 82 Q CA 0.760 56.602 55.803 0.065 0.000 0.903 82 Q CB -0.232 28.549 28.738 0.071 0.000 0.967 82 Q HN 0.505 nan 8.270 nan 0.000 0.486 83 N N 1.041 119.730 118.700 -0.019 0.000 2.273 83 N HA 0.121 4.861 4.740 -0.000 0.000 0.231 83 N C 1.405 176.961 175.510 0.077 0.000 1.134 83 N CA 0.278 53.356 53.050 0.047 0.000 0.856 83 N CB 0.210 38.793 38.487 0.160 0.000 1.068 83 N HN 0.500 nan 8.380 nan 0.000 0.510 84 M N -0.085 119.424 119.600 -0.150 0.000 2.279 84 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 84 M C 1.059 177.390 176.300 0.052 0.000 1.062 84 M CA 1.554 56.729 55.300 -0.210 0.000 1.099 84 M CB -0.289 31.985 32.600 -0.542 0.000 1.394 84 M HN -0.173 nan 8.290 nan 0.000 0.426 85 D N 0.997 121.397 120.400 -0.000 0.000 2.264 85 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 85 D C 1.380 177.653 176.300 -0.045 0.000 0.966 85 D CA 1.179 55.168 54.000 -0.018 0.000 0.864 85 D CB -0.581 40.204 40.800 -0.024 0.000 0.933 85 D HN 0.542 nan 8.370 nan 0.000 0.499 86 K N -0.859 119.495 120.400 -0.077 0.000 2.365 86 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 86 K C 0.939 177.278 176.600 -0.435 0.000 1.045 86 K CA 0.802 56.906 56.287 -0.304 0.000 0.962 86 K CB -0.032 32.169 32.500 -0.499 0.000 0.759 86 K HN 0.297 nan 8.250 nan 0.000 0.469 87 Y N -0.553 119.743 120.300 -0.006 0.000 2.430 87 Y HA 0.302 4.852 4.550 -0.000 0.000 0.254 87 Y C 0.450 176.213 175.900 -0.227 0.000 1.088 87 Y CA -0.474 57.606 58.100 -0.034 0.000 1.267 87 Y CB 0.852 39.354 38.460 0.069 0.000 1.204 87 Y HN -0.176 nan 8.280 nan 0.000 0.515 88 I N 1.237 121.721 120.570 -0.142 0.000 2.498 88 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 88 I C -0.399 175.656 176.117 -0.104 0.000 1.032 88 I CA -0.472 60.652 61.300 -0.293 0.000 1.073 88 I CB 1.885 39.633 38.000 -0.421 0.000 1.251 88 I HN 0.035 nan 8.210 nan 0.000 0.426 89 D N 2.636 123.007 120.400 -0.048 0.000 2.480 89 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 89 D C 0.557 176.867 176.300 0.015 0.000 1.120 89 D CA 0.049 54.044 54.000 -0.009 0.000 0.835 89 D CB -0.085 40.716 40.800 0.002 0.000 1.204 89 D HN 0.498 nan 8.370 nan 0.000 0.513 90 C N 0.668 119.989 119.300 0.035 0.000 2.443 90 C HA 0.769 5.229 4.460 -0.000 0.000 0.369 90 C C -2.336 172.687 174.990 0.055 0.000 1.241 90 C CA -1.668 57.383 59.018 0.056 0.000 2.413 90 C CB 0.931 28.724 27.740 0.089 0.000 2.451 90 C HN -0.028 nan 8.230 nan 0.000 0.595 91 P HA 0.325 nan 4.420 nan 0.000 0.271 91 P C -0.123 177.225 177.300 0.080 0.000 1.216 91 P CA 0.047 63.184 63.100 0.062 0.000 0.771 91 P CB 0.484 32.218 31.700 0.056 0.000 0.864 92 V N 0.684 120.649 119.914 0.085 0.000 2.630 92 V HA 0.493 4.612 4.120 -0.000 0.000 0.305 92 V C 1.143 177.294 176.094 0.095 0.000 1.046 92 V CA -0.562 61.798 62.300 0.100 0.000 0.934 92 V CB 2.021 33.910 31.823 0.109 0.000 1.003 92 V HN 0.232 nan 8.190 nan 0.000 0.451 93 K N 2.890 123.349 120.400 0.097 0.000 2.098 93 K HA 0.536 4.856 4.320 -0.000 0.000 0.203 93 K C 0.565 177.221 176.600 0.094 0.000 1.051 93 K CA 1.353 57.703 56.287 0.106 0.000 0.957 93 K CB 0.057 32.623 32.500 0.110 0.000 0.738 93 K HN 1.206 nan 8.250 nan 0.000 0.447 94 A N -0.428 122.440 122.820 0.079 0.000 2.539 94 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 94 A C -1.591 176.025 177.584 0.053 0.000 1.073 94 A CA -0.759 51.311 52.037 0.055 0.000 0.700 94 A CB 1.961 20.997 19.000 0.059 0.000 1.296 94 A HN -0.101 nan 8.150 nan 0.000 0.405 95 V N 1.941 121.879 119.914 0.040 0.000 2.638 95 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 95 V C -0.388 175.704 176.094 -0.003 0.000 1.052 95 V CA -0.249 62.053 62.300 0.002 0.000 0.885 95 V CB 1.701 33.531 31.823 0.012 0.000 0.999 95 V HN 0.916 nan 8.190 nan 0.000 0.424 96 M N 4.905 124.463 119.600 -0.070 0.000 2.205 96 M HA 0.591 5.071 4.480 -0.000 0.000 0.344 96 M C -1.470 174.736 176.300 -0.157 0.000 1.085 96 M CA -0.073 55.219 55.300 -0.014 0.000 1.001 96 M CB 1.491 34.119 32.600 0.048 0.000 1.626 96 M HN 0.482 nan 8.290 nan 0.000 0.442 97 F N 2.127 122.100 119.950 0.039 0.000 2.467 97 F HA 0.394 4.921 4.527 -0.000 0.000 0.336 97 F C 0.350 176.196 175.800 0.076 0.000 1.123 97 F CA -0.635 57.385 58.000 0.034 0.000 0.964 97 F CB 1.250 40.228 39.000 -0.037 0.000 1.136 97 F HN 0.504 nan 8.300 nan 0.000 0.447 98 N N 5.431 124.295 118.700 0.274 0.000 2.569 98 N HA 0.352 5.092 4.740 -0.000 0.000 0.254 98 N C -1.445 174.220 175.510 0.259 0.000 1.004 98 N CA -0.227 52.983 53.050 0.267 0.000 0.904 98 N CB 1.015 39.633 38.487 0.218 0.000 1.165 98 N HN 0.581 nan 8.380 nan 0.000 0.513 99 L N 2.821 124.217 121.223 0.287 0.000 2.305 99 L HA 0.584 4.923 4.340 -0.000 0.000 0.281 99 L C 1.237 178.189 176.870 0.137 0.000 1.085 99 L CA -0.135 54.832 54.840 0.211 0.000 0.813 99 L CB 1.193 43.345 42.059 0.156 0.000 1.157 99 L HN 0.743 nan 8.230 nan 0.000 0.436 100 G N 2.374 111.178 108.800 0.007 0.000 2.240 100 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.199 100 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.199 100 G C -1.584 173.206 174.900 -0.183 0.000 1.342 100 G CA -0.581 44.376 45.100 -0.239 0.000 1.145 100 G HN 0.496 nan 8.290 nan 0.000 0.477 101 Y N -0.693 119.613 120.300 0.009 0.000 2.528 101 Y HA 0.803 5.353 4.550 -0.000 0.000 0.335 101 Y C 0.319 176.169 175.900 -0.083 0.000 1.093 101 Y CA -1.509 56.578 58.100 -0.021 0.000 1.134 101 Y CB 1.415 39.878 38.460 0.005 0.000 1.253 101 Y HN 0.629 nan 8.280 nan 0.000 0.478 102 L N 5.301 126.572 121.223 0.080 0.000 2.477 102 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 102 L C -2.483 174.341 176.870 -0.076 0.000 1.157 102 L CA -1.855 52.978 54.840 -0.012 0.000 0.889 102 L CB -0.028 42.011 42.059 -0.034 0.000 1.158 102 L HN 0.459 nan 8.230 nan 0.000 0.473 103 P HA 0.099 nan 4.420 nan 0.000 0.276 103 P C -0.188 177.088 177.300 -0.041 0.000 1.230 103 P CA -0.043 63.047 63.100 -0.015 0.000 0.776 103 P CB 1.002 32.710 31.700 0.013 0.000 0.888 104 S N 0.298 115.981 115.700 -0.029 0.000 3.706 104 S HA -0.077 4.393 4.470 -0.000 0.000 0.363 104 S C 0.582 175.140 174.600 -0.070 0.000 0.999 104 S CA 1.077 59.263 58.200 -0.024 0.000 1.143 104 S CB -1.681 61.517 63.200 -0.004 0.000 0.902 104 S HN 1.060 nan 8.310 nan 0.000 0.476 105 G N 0.081 108.781 108.800 -0.167 0.000 2.871 105 G HA2 0.572 4.531 3.960 -0.000 0.000 0.282 105 G HA3 0.572 4.531 3.960 -0.000 0.000 0.282 105 G C -1.705 173.053 174.900 -0.238 0.000 1.212 105 G CA -0.461 44.542 45.100 -0.162 0.000 0.812 105 G HN 0.209 nan 8.290 nan 0.000 0.547 106 D N -0.611 119.685 120.400 -0.174 0.000 2.325 106 D HA 0.289 4.928 4.640 -0.000 0.000 0.251 106 D C 0.927 177.108 176.300 -0.197 0.000 1.196 106 D CA -0.240 53.681 54.000 -0.132 0.000 0.866 106 D CB 0.397 41.163 40.800 -0.056 0.000 1.101 106 D HN 0.375 nan 8.370 nan 0.000 0.476 107 H N 1.661 120.643 119.070 -0.147 0.000 2.548 107 H HA -0.025 4.530 4.556 -0.000 0.000 0.268 107 H C 1.639 176.821 175.328 -0.243 0.000 0.975 107 H CA 0.807 56.649 56.048 -0.343 0.000 1.195 107 H CB 0.420 29.866 29.762 -0.526 0.000 1.397 107 H HN 0.403 nan 8.280 nan 0.000 0.572 108 S N 0.481 116.175 115.700 -0.010 0.000 2.470 108 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 108 S C 1.036 175.671 174.600 0.058 0.000 1.006 108 S CA 0.008 58.223 58.200 0.024 0.000 0.934 108 S CB -0.231 62.978 63.200 0.015 0.000 0.778 108 S HN 0.149 nan 8.310 nan 0.000 0.517 109 I N 3.679 124.278 120.570 0.049 0.000 2.269 109 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 109 I C 0.018 176.205 176.117 0.117 0.000 1.106 109 I CA -0.320 61.016 61.300 0.061 0.000 1.248 109 I CB 0.279 38.294 38.000 0.024 0.000 1.444 109 I HN 0.255 nan 8.210 nan 0.000 0.497 110 S N 2.235 118.024 115.700 0.148 0.000 2.667 110 S HA 0.579 5.049 4.470 -0.000 0.000 0.292 110 S C -0.012 174.657 174.600 0.114 0.000 1.126 110 S CA -0.907 57.400 58.200 0.178 0.000 0.881 110 S CB 1.550 64.932 63.200 0.302 0.000 1.132 110 S HN 0.551 nan 8.310 nan 0.000 0.492 111 T N 0.109 114.728 114.554 0.108 0.000 2.940 111 T HA 0.367 4.716 4.350 -0.000 0.000 0.309 111 T C -0.099 174.659 174.700 0.097 0.000 1.056 111 T CA -0.373 61.801 62.100 0.123 0.000 1.137 111 T CB -0.158 68.817 68.868 0.178 0.000 0.976 111 T HN 0.679 nan 8.240 nan 0.000 0.547 112 R N 3.272 123.824 120.500 0.087 0.000 2.664 112 R HA 0.344 4.684 4.340 -0.000 0.000 0.286 112 R C -1.784 174.529 176.300 0.021 0.000 0.967 112 R CA -2.451 53.679 56.100 0.051 0.000 0.933 112 R CB 1.428 31.752 30.300 0.039 0.000 1.146 112 R HN 0.375 nan 8.270 nan 0.000 0.468 113 P HA -0.171 nan 4.420 nan 0.000 0.215 113 P C 0.286 177.527 177.300 -0.099 0.000 1.153 113 P CA 1.323 64.387 63.100 -0.060 0.000 0.853 113 P CB 0.370 32.036 31.700 -0.057 0.000 0.788 114 E N -0.729 119.427 120.200 -0.073 0.000 2.051 114 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 114 E C 2.043 178.583 176.600 -0.100 0.000 0.991 114 E CA 2.146 58.490 56.400 -0.095 0.000 0.799 114 E CB -1.490 28.177 29.700 -0.056 0.000 0.748 114 E HN 0.401 nan 8.360 nan 0.000 0.449 115 T N -2.580 111.953 114.554 -0.036 0.000 2.942 115 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 115 T C 1.971 176.688 174.700 0.029 0.000 1.062 115 T CA 1.246 63.358 62.100 0.019 0.000 1.139 115 T CB -0.495 68.420 68.868 0.079 0.000 0.883 115 T HN -0.011 nan 8.240 nan 0.000 0.468 116 T N 2.346 116.886 114.554 -0.022 0.000 2.737 116 T HA 0.118 4.467 4.350 -0.000 0.000 0.265 116 T C 1.898 176.389 174.700 -0.349 0.000 1.038 116 T CA 1.192 63.183 62.100 -0.182 0.000 1.144 116 T CB -0.444 68.330 68.868 -0.156 0.000 0.866 116 T HN 0.348 nan 8.240 nan 0.000 0.434 117 I N 0.916 121.261 120.570 -0.374 0.000 2.226 117 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 117 I C 2.897 178.667 176.117 -0.580 0.000 1.100 117 I CA 1.320 62.223 61.300 -0.662 0.000 1.374 117 I CB -0.379 37.129 38.000 -0.821 0.000 1.057 117 I HN 0.301 nan 8.210 nan 0.000 0.413 118 Q N 0.419 120.013 119.800 -0.344 0.000 2.030 118 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 118 Q C 2.483 178.395 176.000 -0.147 0.000 0.986 118 Q CA 2.025 57.703 55.803 -0.208 0.000 0.843 118 Q CB -0.309 28.361 28.738 -0.113 0.000 0.904 118 Q HN 0.604 nan 8.270 nan 0.000 0.420 119 A N 0.678 123.427 122.820 -0.118 0.000 1.940 119 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 119 A C 2.064 179.638 177.584 -0.016 0.000 1.176 119 A CA 1.121 53.135 52.037 -0.038 0.000 0.631 119 A CB -0.670 18.303 19.000 -0.046 0.000 0.814 119 A HN 0.303 nan 8.150 nan 0.000 0.446 120 L N -0.389 120.700 121.223 -0.223 0.000 2.017 120 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 120 L C 2.899 179.725 176.870 -0.072 0.000 1.073 120 L CA 1.530 56.235 54.840 -0.225 0.000 0.745 120 L CB -0.447 41.435 42.059 -0.295 0.000 0.894 120 L HN 0.356 nan 8.230 nan 0.000 0.432 121 S N -0.361 115.304 115.700 -0.058 0.000 2.370 121 S HA -0.161 4.308 4.470 -0.000 0.000 0.226 121 S C 1.936 176.532 174.600 -0.007 0.000 1.033 121 S CA 1.113 59.313 58.200 0.000 0.000 1.011 121 S CB -0.155 63.037 63.200 -0.013 0.000 0.852 121 S HN 0.299 nan 8.310 nan 0.000 0.457 122 K N 1.858 122.248 120.400 -0.016 0.000 2.057 122 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 122 K C 2.403 179.016 176.600 0.021 0.000 1.050 122 K CA 1.216 57.502 56.287 -0.001 0.000 0.935 122 K CB -0.904 31.584 32.500 -0.021 0.000 0.715 122 K HN 0.370 nan 8.250 nan 0.000 0.439 123 A N 1.458 124.305 122.820 0.044 0.000 1.902 123 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 123 A C 2.317 179.941 177.584 0.067 0.000 1.181 123 A CA 1.703 53.788 52.037 0.079 0.000 0.623 123 A CB -0.472 18.645 19.000 0.194 0.000 0.818 123 A HN 0.207 nan 8.150 nan 0.000 0.443 124 M N -1.023 118.582 119.600 0.008 0.000 2.159 124 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 124 M C 2.038 178.458 176.300 0.200 0.000 1.063 124 M CA 1.748 57.046 55.300 -0.003 0.000 1.110 124 M CB -0.370 31.984 32.600 -0.410 0.000 1.374 124 M HN 0.518 nan 8.290 nan 0.000 0.411 125 E N 0.224 120.498 120.200 0.124 0.000 2.072 125 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 125 E C 1.887 178.547 176.600 0.101 0.000 0.985 125 E CA 0.967 57.441 56.400 0.124 0.000 0.801 125 E CB -0.050 29.694 29.700 0.073 0.000 0.750 125 E HN 0.469 nan 8.360 nan 0.000 0.452 126 L N 0.901 122.172 121.223 0.079 0.000 2.376 126 L HA 0.002 4.342 4.340 -0.000 0.000 0.219 126 L C 0.808 177.727 176.870 0.082 0.000 1.133 126 L CA -0.031 54.847 54.840 0.063 0.000 0.816 126 L CB 0.017 42.100 42.059 0.041 0.000 0.933 126 L HN 0.116 nan 8.230 nan 0.000 0.449 127 L N 0.408 121.699 121.223 0.113 0.000 2.453 127 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 127 L C 0.289 177.217 176.870 0.098 0.000 1.182 127 L CA -0.008 54.904 54.840 0.120 0.000 0.858 127 L CB 1.273 43.436 42.059 0.173 0.000 1.120 127 L HN -0.157 nan 8.230 nan 0.000 0.474 128 V N 3.708 123.673 119.914 0.084 0.000 2.924 128 V HA 0.073 4.193 4.120 -0.000 0.000 0.305 128 V C 0.605 176.737 176.094 0.062 0.000 1.073 128 V CA -0.517 61.823 62.300 0.067 0.000 1.098 128 V CB 1.729 33.594 31.823 0.070 0.000 1.000 128 V HN 0.942 nan 8.190 nan 0.000 0.484 129 T N 2.890 117.464 114.554 0.034 0.000 2.902 129 T HA 0.409 4.758 4.350 -0.000 0.000 0.301 129 T C 1.083 175.822 174.700 0.066 0.000 1.012 129 T CA 0.237 62.347 62.100 0.017 0.000 1.151 129 T CB 0.579 69.441 68.868 -0.010 0.000 0.946 129 T HN 2.121 nan 8.240 nan 0.000 0.542 130 G N 1.839 110.696 108.800 0.095 0.000 2.143 130 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.249 130 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.249 130 G C 0.335 175.413 174.900 0.296 0.000 0.981 130 G CA -0.197 45.022 45.100 0.198 0.000 0.665 130 G HN 1.287 nan 8.290 nan 0.000 0.528 131 G N -0.884 108.019 108.800 0.171 0.000 2.437 131 G HA2 0.714 4.674 3.960 -0.000 0.000 0.319 131 G HA3 0.714 4.674 3.960 -0.000 0.000 0.319 131 G C -0.549 174.319 174.900 -0.054 0.000 1.158 131 G CA -0.452 44.718 45.100 0.118 0.000 0.899 131 G HN 0.904 nan 8.290 nan 0.000 0.502 132 I N -0.029 120.426 120.570 -0.191 0.000 2.569 132 I HA 0.591 4.760 4.170 -0.000 0.000 0.296 132 I C -0.794 175.243 176.117 -0.132 0.000 1.028 132 I CA -1.054 60.031 61.300 -0.357 0.000 1.082 132 I CB 1.878 39.344 38.000 -0.890 0.000 1.264 132 I HN 0.328 nan 8.210 nan 0.000 0.429 133 I N 5.688 126.201 120.570 -0.095 0.000 2.404 133 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 133 I C -0.348 175.749 176.117 -0.033 0.000 0.992 133 I CA -0.454 60.848 61.300 0.002 0.000 1.149 133 I CB 2.051 40.085 38.000 0.057 0.000 1.315 133 I HN 0.581 nan 8.210 nan 0.000 0.446 134 T N 3.129 117.706 114.554 0.039 0.000 2.797 134 T HA 0.715 5.064 4.350 -0.000 0.000 0.279 134 T C -0.637 174.132 174.700 0.115 0.000 0.991 134 T CA -0.702 61.411 62.100 0.023 0.000 0.979 134 T CB 1.538 70.433 68.868 0.044 0.000 0.943 134 T HN 0.216 nan 8.240 nan 0.000 0.444 135 V N 3.815 123.758 119.914 0.047 0.000 2.349 135 V HA 0.370 4.490 4.120 -0.000 0.000 0.284 135 V C -0.058 176.057 176.094 0.035 0.000 1.014 135 V CA -0.952 61.387 62.300 0.065 0.000 0.826 135 V CB 1.338 33.122 31.823 -0.065 0.000 1.009 135 V HN 0.900 nan 8.190 nan 0.000 0.431 136 V N 6.550 126.516 119.914 0.086 0.000 2.408 136 V HA 0.397 4.517 4.120 -0.000 0.000 0.267 136 V C 0.121 176.211 176.094 -0.008 0.000 1.047 136 V CA -0.085 62.226 62.300 0.019 0.000 0.937 136 V CB 1.081 32.944 31.823 0.065 0.000 0.999 136 V HN 0.673 nan 8.190 nan 0.000 0.472 137 I N 5.951 126.461 120.570 -0.100 0.000 2.321 137 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 137 I C -0.723 175.342 176.117 -0.086 0.000 0.998 137 I CA -0.445 60.840 61.300 -0.025 0.000 1.227 137 I CB 0.894 38.876 38.000 -0.030 0.000 1.368 137 I HN 0.486 nan 8.210 nan 0.000 0.466 138 Y N 5.957 126.325 120.300 0.113 0.000 2.320 138 Y HA 0.225 4.774 4.550 -0.000 0.000 0.334 138 Y C 0.296 176.305 175.900 0.182 0.000 1.055 138 Y CA -0.507 57.656 58.100 0.104 0.000 1.143 138 Y CB 0.848 39.285 38.460 -0.037 0.000 1.193 138 Y HN 0.531 nan 8.280 nan 0.000 0.477 139 Y N -1.176 119.206 120.300 0.136 0.000 2.675 139 Y HA 0.420 4.970 4.550 -0.000 0.000 0.248 139 Y C 1.491 177.496 175.900 0.176 0.000 1.161 139 Y CA -0.922 57.262 58.100 0.141 0.000 1.203 139 Y CB -0.478 38.057 38.460 0.125 0.000 1.262 139 Y HN 0.639 nan 8.280 nan 0.000 0.544 140 G N 1.440 110.217 108.800 -0.039 0.000 2.597 140 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.222 140 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.222 140 G C 0.979 175.936 174.900 0.095 0.000 1.135 140 G CA 1.004 46.104 45.100 -0.000 0.000 0.759 140 G HN 0.740 nan 8.290 nan 0.000 0.595 141 G N -0.678 108.224 108.800 0.170 0.000 2.705 141 G HA2 0.414 4.374 3.960 -0.000 0.000 0.299 141 G HA3 0.414 4.374 3.960 -0.000 0.000 0.299 141 G C 0.730 175.747 174.900 0.195 0.000 1.315 141 G CA 0.630 45.833 45.100 0.173 0.000 1.045 141 G HN 0.147 nan 8.290 nan 0.000 0.517 142 D N -1.345 119.147 120.400 0.154 0.000 2.178 142 D HA -0.163 4.476 4.640 -0.000 0.000 0.201 142 D C 1.811 178.248 176.300 0.229 0.000 0.980 142 D CA 1.823 55.923 54.000 0.166 0.000 0.842 142 D CB -0.450 40.411 40.800 0.102 0.000 0.948 142 D HN 0.344 nan 8.370 nan 0.000 0.472 143 T N -0.547 114.134 114.554 0.211 0.000 2.939 143 T HA 0.114 4.464 4.350 -0.000 0.000 0.254 143 T C 2.064 176.874 174.700 0.184 0.000 1.041 143 T CA 1.452 63.667 62.100 0.192 0.000 1.142 143 T CB -0.601 68.389 68.868 0.204 0.000 0.874 143 T HN 0.262 nan 8.240 nan 0.000 0.452 144 G N 0.399 109.320 108.800 0.202 0.000 2.476 144 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 144 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 144 G C 1.356 176.401 174.900 0.241 0.000 1.164 144 G CA 0.929 46.142 45.100 0.188 0.000 0.768 144 G HN 0.566 nan 8.290 nan 0.000 0.560 145 F N 1.300 121.341 119.950 0.153 0.000 2.126 145 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 145 F C 2.649 178.495 175.800 0.075 0.000 1.096 145 F CA 2.029 60.114 58.000 0.142 0.000 1.255 145 F CB 0.048 39.123 39.000 0.124 0.000 0.997 145 F HN 0.181 nan 8.300 nan 0.000 0.479 146 E N 0.431 120.689 120.200 0.097 0.000 2.106 146 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 146 E C 2.086 178.631 176.600 -0.092 0.000 0.984 146 E CA 1.453 57.844 56.400 -0.015 0.000 0.806 146 E CB -0.249 29.511 29.700 0.099 0.000 0.750 146 E HN 0.652 nan 8.360 nan 0.000 0.458 147 E N 0.303 120.479 120.200 -0.040 0.000 2.046 147 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 147 E C 1.995 178.532 176.600 -0.104 0.000 0.982 147 E CA 1.018 57.389 56.400 -0.048 0.000 0.800 147 E CB -0.041 29.662 29.700 0.004 0.000 0.756 147 E HN 0.054 nan 8.360 nan 0.000 0.449 148 K N 0.444 120.766 120.400 -0.129 0.000 2.034 148 K HA -0.254 4.065 4.320 -0.000 0.000 0.214 148 K C 2.035 178.483 176.600 -0.253 0.000 1.051 148 K CA 1.925 58.088 56.287 -0.206 0.000 0.931 148 K CB -0.067 32.258 32.500 -0.293 0.000 0.715 148 K HN 0.122 nan 8.250 nan 0.000 0.446 149 E N 0.728 120.722 120.200 -0.342 0.000 2.049 149 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 149 E C 2.087 178.583 176.600 -0.174 0.000 1.007 149 E CA 1.594 57.812 56.400 -0.303 0.000 0.809 149 E CB -0.114 29.358 29.700 -0.381 0.000 0.749 149 E HN 0.366 nan 8.360 nan 0.000 0.450 150 K N 0.304 120.620 120.400 -0.140 0.000 2.062 150 K HA -0.051 4.268 4.320 -0.000 0.000 0.205 150 K C 2.294 178.865 176.600 -0.048 0.000 1.051 150 K CA 0.773 57.010 56.287 -0.082 0.000 0.941 150 K CB -0.093 32.361 32.500 -0.077 0.000 0.719 150 K HN -0.088 nan 8.250 nan 0.000 0.440 151 V N 1.704 121.575 119.914 -0.072 0.000 2.295 151 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 151 V C 2.159 178.244 176.094 -0.014 0.000 1.049 151 V CA 1.619 63.895 62.300 -0.040 0.000 1.024 151 V CB -0.374 31.389 31.823 -0.099 0.000 0.648 151 V HN 0.279 nan 8.190 nan 0.000 0.447 152 L N -0.714 120.459 121.223 -0.084 0.000 2.056 152 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 152 L C 2.773 179.592 176.870 -0.085 0.000 1.078 152 L CA 1.339 56.115 54.840 -0.105 0.000 0.749 152 L CB -0.659 41.315 42.059 -0.142 0.000 0.901 152 L HN 0.311 nan 8.230 nan 0.000 0.433 153 E N 0.051 120.214 120.200 -0.062 0.000 2.049 153 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 153 E C 2.012 178.605 176.600 -0.012 0.000 1.007 153 E CA 1.748 58.124 56.400 -0.039 0.000 0.809 153 E CB -0.429 29.254 29.700 -0.028 0.000 0.749 153 E HN 0.373 nan 8.360 nan 0.000 0.450 154 F N 1.327 121.207 119.950 -0.117 0.000 2.095 154 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 154 F C 2.243 177.966 175.800 -0.129 0.000 1.104 154 F CA 1.322 59.250 58.000 -0.120 0.000 1.232 154 F CB -0.477 38.441 39.000 -0.137 0.000 0.987 154 F HN -0.055 nan 8.300 nan 0.000 0.475 155 L N 0.045 121.054 121.223 -0.357 0.000 2.275 155 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 155 L C 2.297 178.958 176.870 -0.347 0.000 1.119 155 L CA 1.158 55.717 54.840 -0.469 0.000 0.790 155 L CB -0.620 41.282 42.059 -0.260 0.000 0.919 155 L HN 0.110 nan 8.230 nan 0.000 0.443 156 K N -0.084 120.173 120.400 -0.239 0.000 2.209 156 K HA -0.081 4.238 4.320 -0.000 0.000 0.204 156 K C 1.901 178.394 176.600 -0.180 0.000 1.048 156 K CA 1.101 57.284 56.287 -0.172 0.000 0.940 156 K CB -0.217 32.211 32.500 -0.119 0.000 0.729 156 K HN 0.365 nan 8.250 nan 0.000 0.451 157 G N 0.421 109.074 108.800 -0.245 0.000 2.939 157 G HA2 0.036 3.996 3.960 -0.000 0.000 0.210 157 G HA3 0.036 3.996 3.960 -0.000 0.000 0.210 157 G C 0.282 175.041 174.900 -0.235 0.000 1.160 157 G CA -0.286 44.691 45.100 -0.205 0.000 0.770 157 G HN -0.021 nan 8.290 nan 0.000 0.543 158 V N 1.653 121.369 119.914 -0.329 0.000 2.655 158 V HA 0.033 4.152 4.120 -0.000 0.000 0.300 158 V C 0.317 176.363 176.094 -0.080 0.000 1.044 158 V CA -0.743 61.400 62.300 -0.263 0.000 1.095 158 V CB 1.240 32.841 31.823 -0.369 0.000 0.952 158 V HN 0.216 nan 8.190 nan 0.000 0.485 159 D N 4.018 124.426 120.400 0.013 0.000 2.472 159 D HA -0.015 4.625 4.640 -0.000 0.000 0.248 159 D C 1.317 177.656 176.300 0.065 0.000 1.174 159 D CA 0.231 54.256 54.000 0.042 0.000 0.883 159 D CB 0.996 41.833 40.800 0.062 0.000 1.149 159 D HN 0.735 nan 8.370 nan 0.000 0.488 160 Q N 3.442 123.251 119.800 0.016 0.000 2.297 160 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 160 Q C 0.958 176.954 176.000 -0.007 0.000 0.962 160 Q CA 0.639 56.448 55.803 0.010 0.000 0.879 160 Q CB 0.102 28.834 28.738 -0.009 0.000 0.947 160 Q HN 0.303 nan 8.270 nan 0.000 0.462 161 K N 0.468 120.857 120.400 -0.019 0.000 2.288 161 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 161 K C 1.482 178.025 176.600 -0.095 0.000 1.048 161 K CA 0.688 56.949 56.287 -0.044 0.000 0.956 161 K CB 0.278 32.756 32.500 -0.036 0.000 0.746 161 K HN 0.219 nan 8.250 nan 0.000 0.461 162 K N -0.514 119.812 120.400 -0.124 0.000 2.350 162 K HA 0.191 4.511 4.320 -0.000 0.000 0.196 162 K C 0.414 176.615 176.600 -0.665 0.000 1.084 162 K CA 0.444 56.510 56.287 -0.369 0.000 0.967 162 K CB 0.491 32.790 32.500 -0.335 0.000 0.950 162 K HN -0.040 nan 8.250 nan 0.000 0.512 163 F N 0.475 120.398 119.950 -0.044 0.000 2.578 163 F HA 0.452 4.979 4.527 -0.000 0.000 0.311 163 F C -0.029 175.737 175.800 -0.057 0.000 1.094 163 F CA -1.014 56.955 58.000 -0.052 0.000 0.923 163 F CB 1.516 40.470 39.000 -0.075 0.000 1.230 163 F HN -0.302 nan 8.300 nan 0.000 0.450 164 I N 3.596 124.244 120.570 0.130 0.000 2.312 164 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 164 I C -0.816 175.316 176.117 0.026 0.000 1.031 164 I CA -0.699 60.635 61.300 0.056 0.000 1.293 164 I CB 0.992 39.017 38.000 0.042 0.000 1.403 164 I HN 0.209 nan 8.210 nan 0.000 0.484 165 V N 6.934 126.836 119.914 -0.020 0.000 2.334 165 V HA 0.278 4.398 4.120 -0.000 0.000 0.281 165 V C -0.043 176.001 176.094 -0.084 0.000 1.016 165 V CA -0.538 61.716 62.300 -0.077 0.000 0.832 165 V CB 1.241 32.992 31.823 -0.120 0.000 0.999 165 V HN 0.708 nan 8.190 nan 0.000 0.439 166 Q N 4.895 124.633 119.800 -0.103 0.000 2.322 166 Q HA 0.529 4.869 4.340 -0.000 0.000 0.265 166 Q C -0.510 175.415 176.000 -0.123 0.000 0.985 166 Q CA -0.745 54.998 55.803 -0.100 0.000 0.849 166 Q CB 1.837 30.517 28.738 -0.096 0.000 1.274 166 Q HN 0.757 nan 8.270 nan 0.000 0.449 167 R N 2.297 122.733 120.500 -0.107 0.000 2.393 167 R HA 0.478 4.817 4.340 -0.000 0.000 0.310 167 R C -1.285 174.946 176.300 -0.116 0.000 0.968 167 R CA -0.130 55.900 56.100 -0.115 0.000 0.867 167 R CB 1.540 31.773 30.300 -0.112 0.000 1.124 167 R HN 0.516 nan 8.270 nan 0.000 0.450 168 T N 3.155 117.631 114.554 -0.129 0.000 2.824 168 T HA 0.296 4.646 4.350 -0.000 0.000 0.282 168 T C -1.436 173.119 174.700 -0.242 0.000 0.993 168 T CA -0.578 61.413 62.100 -0.181 0.000 0.967 168 T CB 1.391 70.177 68.868 -0.137 0.000 0.960 168 T HN 0.504 nan 8.240 nan 0.000 0.441 169 D N 1.416 121.600 120.400 -0.360 0.000 2.990 169 D HA 0.366 5.006 4.640 -0.000 0.000 0.227 169 D C -1.439 174.613 176.300 -0.413 0.000 1.249 169 D CA -0.687 53.157 54.000 -0.260 0.000 0.891 169 D CB 1.156 41.884 40.800 -0.121 0.000 1.647 169 D HN 0.310 nan 8.370 nan 0.000 0.530 170 F N 3.874 123.842 119.950 0.031 0.000 2.334 170 F HA 0.276 4.802 4.527 -0.000 0.000 0.365 170 F C 1.796 177.617 175.800 0.036 0.000 1.124 170 F CA -0.694 57.325 58.000 0.031 0.000 1.166 170 F CB 0.476 39.493 39.000 0.029 0.000 1.355 170 F HN 0.364 nan 8.300 nan 0.000 0.532 171 I N -0.330 120.316 120.570 0.127 0.000 3.251 171 I HA -0.032 4.138 4.170 -0.000 0.000 0.277 171 I C 1.490 177.662 176.117 0.092 0.000 1.268 171 I CA 0.641 61.993 61.300 0.087 0.000 1.449 171 I CB -0.122 37.900 38.000 0.036 0.000 1.083 171 I HN 0.464 nan 8.210 nan 0.000 0.464 172 N N 0.894 119.659 118.700 0.108 0.000 2.236 172 N HA 0.055 4.795 4.740 -0.000 0.000 0.196 172 N C 0.073 175.630 175.510 0.078 0.000 1.114 172 N CA -0.158 52.941 53.050 0.082 0.000 0.859 172 N CB 0.038 38.567 38.487 0.071 0.000 0.982 172 N HN 0.551 nan 8.380 nan 0.000 0.493 173 Q N 0.412 120.273 119.800 0.101 0.000 2.230 173 Q HA 0.646 4.986 4.340 -0.000 0.000 0.253 173 Q C -0.430 175.610 176.000 0.065 0.000 0.919 173 Q CA -0.722 55.123 55.803 0.071 0.000 0.908 173 Q CB 1.934 30.712 28.738 0.067 0.000 1.245 173 Q HN 0.332 nan 8.270 nan 0.000 0.437 174 A N 2.211 125.054 122.820 0.038 0.000 2.239 174 A HA 0.397 4.716 4.320 -0.000 0.000 0.303 174 A C 0.211 177.803 177.584 0.013 0.000 1.114 174 A CA -0.255 51.801 52.037 0.032 0.000 0.871 174 A CB 0.339 19.351 19.000 0.021 0.000 1.201 174 A HN 0.911 nan 8.150 nan 0.000 0.506 175 N N -2.122 116.579 118.700 0.001 0.000 2.727 175 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 175 N C -0.189 175.272 175.510 -0.082 0.000 1.040 175 N CA 0.796 53.828 53.050 -0.029 0.000 0.712 175 N CB -2.220 36.253 38.487 -0.023 0.000 0.912 175 N HN 1.320 nan 8.380 nan 0.000 0.545 176 C N -1.744 117.487 119.300 -0.114 0.000 3.268 176 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 176 C C -1.803 173.003 174.990 -0.307 0.000 1.259 176 C CA -0.231 58.550 59.018 -0.395 0.000 2.353 176 C CB -2.044 25.227 27.740 -0.782 0.000 1.482 176 C HN 0.517 nan 8.230 nan 0.000 0.513 177 P HA 0.247 nan 4.420 nan 0.000 0.267 177 P C -2.053 175.318 177.300 0.117 0.000 1.205 177 P CA -0.613 62.513 63.100 0.044 0.000 0.765 177 P CB 0.087 31.869 31.700 0.138 0.000 0.828 178 P HA 0.119 nan 4.420 nan 0.000 0.266 178 P C 0.047 177.397 177.300 0.083 0.000 1.195 178 P CA 0.611 63.666 63.100 -0.075 0.000 0.768 178 P CB 0.320 31.772 31.700 -0.413 0.000 0.838 179 I N 2.914 123.523 120.570 0.065 0.000 2.437 179 I HA 0.281 4.451 4.170 -0.000 0.000 0.298 179 I C 0.081 176.184 176.117 -0.023 0.000 0.984 179 I CA -0.904 60.414 61.300 0.031 0.000 1.214 179 I CB 1.252 39.227 38.000 -0.042 0.000 1.365 179 I HN 0.171 nan 8.210 nan 0.000 0.469 180 L N 7.840 129.052 121.223 -0.018 0.000 2.307 180 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 180 L C -0.827 175.989 176.870 -0.090 0.000 1.023 180 L CA -0.284 54.535 54.840 -0.035 0.000 0.810 180 L CB 1.536 43.601 42.059 0.011 0.000 1.231 180 L HN 0.275 nan 8.230 nan 0.000 0.423 181 V N 4.529 124.380 119.914 -0.105 0.000 2.448 181 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 181 V C -0.560 175.430 176.094 -0.175 0.000 1.025 181 V CA -0.534 61.681 62.300 -0.140 0.000 0.859 181 V CB 1.459 33.201 31.823 -0.135 0.000 0.988 181 V HN 0.877 nan 8.190 nan 0.000 0.431 182 C N 6.474 125.632 119.300 -0.236 0.000 2.298 182 C HA 0.664 5.124 4.460 -0.000 0.000 0.323 182 C C 0.066 174.934 174.990 -0.202 0.000 1.284 182 C CA -0.695 58.146 59.018 -0.294 0.000 1.577 182 C CB 0.048 27.464 27.740 -0.541 0.000 2.249 182 C HN 0.721 nan 8.230 nan 0.000 0.497 183 I N 3.043 123.515 120.570 -0.164 0.000 2.382 183 I HA 0.414 4.583 4.170 -0.000 0.000 0.286 183 I C -0.025 176.063 176.117 -0.049 0.000 1.002 183 I CA -0.012 61.231 61.300 -0.095 0.000 1.135 183 I CB 1.027 38.950 38.000 -0.129 0.000 1.288 183 I HN 0.634 nan 8.210 nan 0.000 0.448 184 E N 6.723 126.940 120.200 0.028 0.000 2.187 184 E HA 0.278 4.627 4.350 -0.000 0.000 0.268 184 E C -0.963 175.739 176.600 0.169 0.000 0.896 184 E CA -0.928 55.500 56.400 0.046 0.000 0.766 184 E CB 1.810 31.520 29.700 0.017 0.000 1.142 184 E HN 0.442 nan 8.360 nan 0.000 0.408 185 K N 5.217 125.705 120.400 0.147 0.000 2.339 185 K HA 0.160 4.480 4.320 -0.000 0.000 0.286 185 K C 0.853 177.381 176.600 -0.121 0.000 1.050 185 K CA 0.004 56.228 56.287 -0.105 0.000 0.956 185 K CB 0.419 32.882 32.500 -0.063 0.000 0.990 185 K HN 0.637 nan 8.250 nan 0.000 0.475 186 I N -0.767 119.669 120.570 -0.225 0.000 4.312 186 I HA 0.248 4.418 4.170 -0.000 0.000 0.324 186 I C -0.274 175.759 176.117 -0.140 0.000 1.298 186 I CA -0.483 60.746 61.300 -0.119 0.000 1.231 186 I CB 1.020 38.978 38.000 -0.069 0.000 1.152 186 I HN 0.185 nan 8.210 nan 0.000 0.421 187 S N 0.854 116.415 115.700 -0.232 0.000 2.537 187 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 187 S C -0.717 173.754 174.600 -0.215 0.000 1.142 187 S CA -0.713 57.381 58.200 -0.177 0.000 0.870 187 S CB 2.510 65.629 63.200 -0.135 0.000 1.112 187 S HN 0.147 nan 8.310 nan 0.000 0.466 188 E N 0.528 120.651 120.200 -0.127 0.000 2.330 188 E HA 0.741 5.091 4.350 -0.000 0.000 0.256 188 E C 0.622 177.182 176.600 -0.067 0.000 1.146 188 E CA -0.072 56.271 56.400 -0.095 0.000 0.945 188 E CB 1.182 30.851 29.700 -0.050 0.000 1.182 188 E HN 1.021 nan 8.360 nan 0.000 0.480 189 G N 0.000 108.780 108.800 -0.034 0.000 5.446 189 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 189 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 189 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925