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 2pzw_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKX XXXXVEKYGP DATA SEQUENCE EASAFTKKMN ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.017 176.870 0.244 0.000 1.165 7 L CA 0.000 54.960 54.840 0.201 0.000 0.813 7 L CB 0.000 42.177 42.059 0.196 0.000 0.961 8 H N 0.339 119.486 119.070 0.128 0.000 2.851 8 H HA 0.560 5.105 4.556 -0.018 0.000 0.372 8 H C -1.774 173.623 175.328 0.115 0.000 1.158 8 H CA -0.996 55.108 56.048 0.094 0.000 1.159 8 H CB 2.165 31.977 29.762 0.084 0.000 1.757 8 H HN 0.509 nan 8.280 nan 0.000 0.546 9 K N 2.214 122.516 120.400 -0.163 0.000 2.174 9 K HA 0.329 4.638 4.320 -0.018 0.000 0.275 9 K C -0.420 176.042 176.600 -0.230 0.000 1.015 9 K CA -0.438 55.726 56.287 -0.204 0.000 0.933 9 K CB 1.339 33.721 32.500 -0.196 0.000 1.025 9 K HN 0.590 nan 8.250 nan 0.000 0.463 10 E N 2.778 122.903 120.200 -0.125 0.000 2.266 10 E HA 0.280 4.619 4.350 -0.018 0.000 0.268 10 E C -2.505 174.132 176.600 0.061 0.000 0.879 10 E CA -2.268 54.138 56.400 0.011 0.000 0.762 10 E CB 1.961 31.775 29.700 0.189 0.000 1.199 10 E HN 0.355 nan 8.360 nan 0.000 0.422 11 P HA 0.221 nan 4.420 nan 0.000 0.274 11 P C -1.258 176.096 177.300 0.090 0.000 1.231 11 P CA -0.111 63.018 63.100 0.049 0.000 0.790 11 P CB 1.202 32.921 31.700 0.033 0.000 0.951 12 A N 1.730 124.583 122.820 0.054 0.000 2.594 12 A HA 0.749 5.058 4.320 -0.018 0.000 0.291 12 A C -1.002 176.599 177.584 0.028 0.000 1.105 12 A CA -0.456 51.621 52.037 0.067 0.000 0.694 12 A CB 1.202 20.200 19.000 -0.004 0.000 1.291 12 A HN 0.423 nan 8.150 nan 0.000 0.410 13 T N 1.824 116.401 114.554 0.039 0.000 2.841 13 T HA 0.440 4.779 4.350 -0.018 0.000 0.285 13 T C -0.432 174.282 174.700 0.023 0.000 0.991 13 T CA -0.432 61.682 62.100 0.024 0.000 0.966 13 T CB 1.122 70.009 68.868 0.031 0.000 0.962 13 T HN 0.615 nan 8.240 nan 0.000 0.438 14 L N 4.845 126.072 121.223 0.006 0.000 2.499 14 L HA 0.280 4.609 4.340 -0.018 0.000 0.273 14 L C 0.335 177.218 176.870 0.022 0.000 1.195 14 L CA 0.480 55.324 54.840 0.006 0.000 0.882 14 L CB 0.240 42.294 42.059 -0.008 0.000 1.133 14 L HN 0.804 nan 8.230 nan 0.000 0.483 15 I N 3.518 124.109 120.570 0.034 0.000 3.136 15 I HA 0.111 4.270 4.170 -0.018 0.000 0.262 15 I C 0.393 176.526 176.117 0.027 0.000 1.132 15 I CA 0.204 61.526 61.300 0.037 0.000 1.450 15 I CB 0.301 38.333 38.000 0.054 0.000 1.315 15 I HN 0.552 nan 8.210 nan 0.000 0.460 16 K N 0.936 121.353 120.400 0.029 0.000 2.583 16 K HA 0.526 4.835 4.320 -0.018 0.000 0.260 16 K C -1.685 174.927 176.600 0.020 0.000 0.931 16 K CA -0.545 55.754 56.287 0.020 0.000 0.849 16 K CB 1.869 34.381 32.500 0.021 0.000 1.347 16 K HN 0.029 nan 8.250 nan 0.000 0.425 17 A N 4.524 127.350 122.820 0.010 0.000 2.362 17 A HA 0.429 4.738 4.320 -0.018 0.000 0.276 17 A C 0.544 178.135 177.584 0.011 0.000 1.153 17 A CA -0.396 51.647 52.037 0.009 0.000 0.813 17 A CB -0.061 18.940 19.000 0.002 0.000 1.081 17 A HN 0.758 nan 8.150 nan 0.000 0.507 18 I N 0.327 120.905 120.570 0.012 0.000 3.039 18 I HA 0.168 4.327 4.170 -0.018 0.000 0.270 18 I C 0.454 176.572 176.117 0.001 0.000 1.150 18 I CA 0.505 61.808 61.300 0.006 0.000 1.448 18 I CB 0.320 38.322 38.000 0.004 0.000 1.197 18 I HN 0.610 nan 8.210 nan 0.000 0.450 19 D N -1.206 119.197 120.400 0.004 0.000 2.759 19 D HA 0.282 4.911 4.640 -0.018 0.000 0.321 19 D C 0.649 176.957 176.300 0.014 0.000 1.267 19 D CA 0.060 54.061 54.000 0.002 0.000 0.933 19 D CB 1.184 41.977 40.800 -0.012 0.000 1.431 19 D HN -0.050 nan 8.370 nan 0.000 0.504 20 G N -0.331 108.478 108.800 0.015 0.000 2.432 20 G HA2 -0.161 3.788 3.960 -0.018 0.000 0.219 20 G HA3 -0.161 3.788 3.960 -0.018 0.000 0.219 20 G C 0.755 175.668 174.900 0.021 0.000 1.135 20 G CA 1.431 46.550 45.100 0.030 0.000 0.767 20 G HN 0.557 nan 8.290 nan 0.000 0.550 21 D N -1.151 119.251 120.400 0.002 0.000 2.398 21 D HA 0.127 4.756 4.640 -0.018 0.000 0.210 21 D C 0.300 176.598 176.300 -0.003 0.000 1.094 21 D CA 0.049 54.046 54.000 -0.006 0.000 0.839 21 D CB 0.098 40.886 40.800 -0.020 0.000 0.963 21 D HN 0.046 nan 8.370 nan 0.000 0.506 22 T N 0.266 114.822 114.554 0.004 0.000 2.921 22 T HA 0.570 4.909 4.350 -0.018 0.000 0.297 22 T C -0.645 174.073 174.700 0.030 0.000 1.013 22 T CA -0.727 61.382 62.100 0.015 0.000 0.990 22 T CB 2.300 71.165 68.868 -0.005 0.000 1.023 22 T HN 0.126 nan 8.240 nan 0.000 0.447 23 V N 0.090 120.040 119.914 0.061 0.000 2.925 23 V HA 0.759 4.868 4.120 -0.018 0.000 0.311 23 V C -1.048 175.117 176.094 0.119 0.000 1.104 23 V CA -1.092 61.245 62.300 0.062 0.000 0.954 23 V CB 2.305 34.144 31.823 0.027 0.000 1.022 23 V HN 0.631 nan 8.190 nan 0.000 0.427 24 K N 2.644 123.101 120.400 0.095 0.000 2.234 24 K HA 0.697 5.006 4.320 -0.018 0.000 0.277 24 K C -1.611 175.068 176.600 0.131 0.000 1.038 24 K CA -0.450 55.911 56.287 0.124 0.000 0.888 24 K CB 1.414 33.960 32.500 0.077 0.000 1.091 24 K HN 0.645 nan 8.250 nan 0.000 0.467 25 L N 2.972 124.324 121.223 0.215 0.000 2.371 25 L HA 0.484 4.813 4.340 -0.018 0.000 0.262 25 L C -0.570 176.435 176.870 0.226 0.000 1.006 25 L CA -0.831 54.109 54.840 0.166 0.000 0.818 25 L CB 1.553 43.645 42.059 0.055 0.000 1.354 25 L HN 0.551 nan 8.230 nan 0.000 0.415 26 M N 2.949 122.649 119.600 0.167 0.000 2.069 26 M HA 0.329 4.798 4.480 -0.018 0.000 0.349 26 M C -1.802 174.641 176.300 0.239 0.000 1.194 26 M CA -0.131 55.273 55.300 0.173 0.000 1.081 26 M CB 0.238 32.898 32.600 0.100 0.000 1.500 26 M HN 0.365 nan 8.290 nan 0.000 0.438 27 Y N 4.964 125.364 120.300 0.166 0.000 2.328 27 Y HA 0.413 4.952 4.550 -0.018 0.000 0.336 27 Y C -0.100 175.894 175.900 0.156 0.000 0.960 27 Y CA -0.782 57.432 58.100 0.190 0.000 1.134 27 Y CB 0.924 39.611 38.460 0.378 0.000 1.166 27 Y HN 0.802 nan 8.280 nan 0.000 0.464 28 K N 5.058 125.250 120.400 -0.346 0.000 3.156 28 K HA -0.250 4.059 4.320 -0.018 0.000 0.266 28 K C 0.880 177.411 176.600 -0.114 0.000 0.966 28 K CA 1.025 57.124 56.287 -0.313 0.000 0.719 28 K CB -1.658 30.525 32.500 -0.528 0.000 1.333 28 K HN 1.342 nan 8.250 nan 0.000 0.468 29 G N -0.203 108.576 108.800 -0.035 0.000 2.217 29 G HA2 -0.348 3.601 3.960 -0.018 0.000 0.246 29 G HA3 -0.348 3.601 3.960 -0.018 0.000 0.246 29 G C -0.160 174.761 174.900 0.034 0.000 0.990 29 G CA 0.655 45.756 45.100 0.002 0.000 0.627 29 G HN 0.619 nan 8.290 nan 0.000 0.522 30 Q N 0.037 119.877 119.800 0.067 0.000 2.389 30 Q HA 0.708 5.037 4.340 -0.018 0.000 0.277 30 Q C -3.154 172.930 176.000 0.139 0.000 1.082 30 Q CA -2.482 53.374 55.803 0.089 0.000 0.810 30 Q CB 3.046 31.831 28.738 0.078 0.000 1.374 30 Q HN 0.203 nan 8.270 nan 0.000 0.422 31 P HA 0.039 nan 4.420 nan 0.000 0.268 31 P C -1.041 176.344 177.300 0.142 0.000 1.205 31 P CA 0.163 63.339 63.100 0.126 0.000 0.771 31 P CB 0.722 32.472 31.700 0.083 0.000 0.858 32 M N 1.216 120.922 119.600 0.176 0.000 2.414 32 M HA 0.206 4.675 4.480 -0.018 0.000 0.287 32 M C -1.220 175.143 176.300 0.104 0.000 1.181 32 M CA -0.280 55.086 55.300 0.110 0.000 0.933 32 M CB 2.356 35.039 32.600 0.139 0.000 1.732 32 M HN 0.114 nan 8.290 nan 0.000 0.486 33 T N 3.888 118.423 114.554 -0.031 0.000 2.771 33 T HA 0.569 4.908 4.350 -0.018 0.000 0.291 33 T C -1.113 173.493 174.700 -0.155 0.000 0.954 33 T CA 0.086 62.186 62.100 -0.000 0.000 1.045 33 T CB 0.132 68.993 68.868 -0.011 0.000 0.917 33 T HN 0.306 nan 8.240 nan 0.000 0.484 34 F N 2.185 122.115 119.950 -0.034 0.000 2.469 34 F HA 0.622 5.138 4.527 -0.019 0.000 0.332 34 F C 0.436 176.193 175.800 -0.073 0.000 1.103 34 F CA -1.220 56.736 58.000 -0.073 0.000 0.979 34 F CB 1.596 40.518 39.000 -0.131 0.000 1.137 34 F HN 0.267 nan 8.300 nan 0.000 0.463 35 R N 2.999 123.535 120.500 0.060 0.000 2.295 35 R HA 0.559 4.888 4.340 -0.018 0.000 0.324 35 R C -1.638 174.657 176.300 -0.008 0.000 0.968 35 R CA -0.646 55.457 56.100 0.006 0.000 0.837 35 R CB 0.439 30.716 30.300 -0.039 0.000 1.133 35 R HN 0.521 nan 8.270 nan 0.000 0.450 36 L N 5.392 126.604 121.223 -0.019 0.000 2.534 36 L HA 0.143 4.472 4.340 -0.018 0.000 0.271 36 L C 0.260 177.082 176.870 -0.081 0.000 1.178 36 L CA 0.607 55.414 54.840 -0.054 0.000 0.907 36 L CB -0.002 42.037 42.059 -0.033 0.000 1.164 36 L HN 0.595 nan 8.230 nan 0.000 0.482 37 L N 5.248 126.369 121.223 -0.170 0.000 2.483 37 L HA 0.023 4.352 4.340 -0.018 0.000 0.276 37 L C 1.087 177.928 176.870 -0.048 0.000 1.213 37 L CA -0.264 54.462 54.840 -0.190 0.000 0.843 37 L CB 0.184 41.919 42.059 -0.540 0.000 1.107 37 L HN 0.586 nan 8.230 nan 0.000 0.487 38 L N 1.582 122.815 121.223 0.017 0.000 4.367 38 L HA -0.215 4.114 4.340 -0.018 0.000 0.424 38 L C -0.277 176.622 176.870 0.049 0.000 1.152 38 L CA 0.255 55.139 54.840 0.073 0.000 0.974 38 L CB -1.868 40.282 42.059 0.151 0.000 2.012 38 L HN 0.526 nan 8.230 nan 0.000 0.922 39 V N -4.634 115.293 119.914 0.021 0.000 2.789 39 V HA 0.800 4.909 4.120 -0.018 0.000 0.311 39 V C -0.506 175.584 176.094 -0.008 0.000 1.073 39 V CA -0.739 61.564 62.300 0.006 0.000 0.921 39 V CB 2.648 34.471 31.823 0.000 0.000 1.009 39 V HN 0.052 nan 8.190 nan 0.000 0.426 40 D N 3.189 123.578 120.400 -0.017 0.000 2.471 40 D HA 0.546 5.175 4.640 -0.018 0.000 0.245 40 D C 0.114 176.386 176.300 -0.046 0.000 1.116 40 D CA 0.092 54.078 54.000 -0.022 0.000 0.853 40 D CB 2.069 42.862 40.800 -0.012 0.000 1.123 40 D HN 1.025 nan 8.370 nan 0.000 0.540 41 T N -0.656 113.873 114.554 -0.043 0.000 2.943 41 T HA 0.691 5.030 4.350 -0.018 0.000 0.284 41 T C -2.605 172.068 174.700 -0.044 0.000 1.015 41 T CA -2.218 59.850 62.100 -0.054 0.000 1.042 41 T CB 1.759 70.605 68.868 -0.038 0.000 1.055 41 T HN -0.105 nan 8.240 nan 0.000 0.500 42 P HA 0.362 nan 4.420 nan 0.000 0.268 42 P C -0.464 176.824 177.300 -0.019 0.000 1.205 42 P CA -0.249 62.837 63.100 -0.024 0.000 0.771 42 P CB 0.380 32.084 31.700 0.007 0.000 0.858 43 E N 0.222 120.408 120.200 -0.024 0.000 2.313 43 E HA 0.232 4.571 4.350 -0.018 0.000 0.272 43 E C 0.893 177.479 176.600 -0.024 0.000 1.038 43 E CA -0.052 56.333 56.400 -0.026 0.000 0.863 43 E CB 0.580 30.261 29.700 -0.032 0.000 1.060 43 E HN 0.457 nan 8.360 nan 0.000 0.402 44 T N -0.300 114.240 114.554 -0.023 0.000 2.990 44 T HA 0.099 4.438 4.350 -0.018 0.000 0.249 44 T C 0.702 175.387 174.700 -0.025 0.000 1.039 44 T CA -0.144 61.943 62.100 -0.022 0.000 1.036 44 T CB -0.067 68.792 68.868 -0.015 0.000 0.994 44 T HN 0.395 nan 8.240 nan 0.000 0.489 52 E N 2.220 122.396 120.200 -0.040 0.000 2.392 52 E HA 0.267 4.606 4.350 -0.018 0.000 0.259 52 E C 0.012 176.574 176.600 -0.064 0.000 1.108 52 E CA -0.579 55.795 56.400 -0.044 0.000 0.916 52 E CB 1.276 30.958 29.700 -0.030 0.000 0.989 52 E HN 0.527 nan 8.360 nan 0.000 0.432 53 K N 1.369 121.717 120.400 -0.087 0.000 2.412 53 K HA -0.074 4.235 4.320 -0.018 0.000 0.281 53 K C -0.853 175.680 176.600 -0.112 0.000 1.027 53 K CA 0.205 56.375 56.287 -0.196 0.000 0.989 53 K CB 0.125 32.487 32.500 -0.230 0.000 0.935 53 K HN 0.535 nan 8.250 nan 0.000 0.475 54 Y N 0.464 120.722 120.300 -0.070 0.000 4.936 54 Y HA -0.267 4.278 4.550 -0.008 0.000 0.260 54 Y C 1.337 177.197 175.900 -0.068 0.000 0.928 54 Y CA 1.096 59.149 58.100 -0.079 0.000 1.869 54 Y CB -2.029 36.360 38.460 -0.119 0.000 1.344 54 Y HN 0.896 nan 8.280 nan 0.000 0.521 55 G N 0.446 109.266 108.800 0.032 0.000 2.433 55 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.216 55 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.216 55 G C -0.200 174.711 174.900 0.019 0.000 1.186 55 G CA 1.543 46.651 45.100 0.014 0.000 0.779 55 G HN 0.420 nan 8.290 nan 0.000 0.543 56 P HA -0.009 nan 4.420 nan 0.000 0.221 56 P C 1.095 178.422 177.300 0.045 0.000 1.150 56 P CA 1.199 64.307 63.100 0.014 0.000 0.800 56 P CB 0.174 31.870 31.700 -0.006 0.000 0.787 57 E N 0.509 120.750 120.200 0.068 0.000 2.072 57 E HA -0.067 4.272 4.350 -0.018 0.000 0.191 57 E C 2.344 179.013 176.600 0.115 0.000 0.985 57 E CA 1.485 57.950 56.400 0.109 0.000 0.801 57 E CB -1.078 28.727 29.700 0.175 0.000 0.750 57 E HN 0.152 nan 8.360 nan 0.000 0.452 58 A N 0.306 123.173 122.820 0.078 0.000 1.902 58 A HA -0.188 4.121 4.320 -0.018 0.000 0.217 58 A C 2.342 179.991 177.584 0.110 0.000 1.181 58 A CA 1.810 53.881 52.037 0.055 0.000 0.623 58 A CB -0.694 18.308 19.000 0.003 0.000 0.818 58 A HN 0.181 nan 8.150 nan 0.000 0.443 59 S N -0.297 115.448 115.700 0.074 0.000 2.356 59 S HA -0.075 4.384 4.470 -0.018 0.000 0.223 59 S C 2.328 176.974 174.600 0.076 0.000 1.032 59 S CA 1.303 59.540 58.200 0.061 0.000 1.005 59 S CB -0.474 62.746 63.200 0.033 0.000 0.867 59 S HN 0.802 nan 8.310 nan 0.000 0.449 60 A N 0.607 123.478 122.820 0.085 0.000 1.902 60 A HA -0.068 4.241 4.320 -0.018 0.000 0.217 60 A C 1.895 179.535 177.584 0.093 0.000 1.181 60 A CA 1.377 53.458 52.037 0.073 0.000 0.623 60 A CB -0.846 18.197 19.000 0.072 0.000 0.818 60 A HN 0.504 nan 8.150 nan 0.000 0.443 61 F N 1.230 121.178 119.950 -0.004 0.000 2.046 61 F HA -0.184 4.332 4.527 -0.017 0.000 0.297 61 F C 2.596 178.386 175.800 -0.016 0.000 1.123 61 F CA 2.475 60.470 58.000 -0.009 0.000 1.199 61 F CB -0.657 38.337 39.000 -0.010 0.000 0.972 61 F HN 0.212 nan 8.300 nan 0.000 0.474 62 T N 0.569 115.250 114.554 0.212 0.000 2.684 62 T HA -0.278 4.061 4.350 -0.018 0.000 0.267 62 T C 1.966 176.653 174.700 -0.022 0.000 1.036 62 T CA 1.850 64.001 62.100 0.085 0.000 1.148 62 T CB -0.393 68.534 68.868 0.099 0.000 0.863 62 T HN 0.254 nan 8.240 nan 0.000 0.436 63 K N 1.159 121.554 120.400 -0.008 0.000 2.009 63 K HA -0.177 4.132 4.320 -0.018 0.000 0.210 63 K C 2.398 178.959 176.600 -0.065 0.000 1.049 63 K CA 1.685 57.956 56.287 -0.026 0.000 0.929 63 K CB -0.165 32.331 32.500 -0.008 0.000 0.714 63 K HN 0.205 nan 8.250 nan 0.000 0.440 64 K N 0.497 120.841 120.400 -0.093 0.000 2.032 64 K HA -0.198 4.111 4.320 -0.018 0.000 0.209 64 K C 2.282 178.778 176.600 -0.173 0.000 1.048 64 K CA 1.907 58.117 56.287 -0.128 0.000 0.927 64 K CB -0.172 32.238 32.500 -0.150 0.000 0.712 64 K HN 0.228 nan 8.250 nan 0.000 0.441 65 M N 0.843 120.283 119.600 -0.268 0.000 2.108 65 M HA -0.199 4.270 4.480 -0.018 0.000 0.261 65 M C 1.535 177.748 176.300 -0.145 0.000 1.066 65 M CA 1.648 56.790 55.300 -0.263 0.000 1.107 65 M CB -0.076 32.302 32.600 -0.370 0.000 1.356 65 M HN 0.228 nan 8.290 nan 0.000 0.406 66 N N -0.126 118.508 118.700 -0.109 0.000 2.207 66 N HA -0.116 4.612 4.740 -0.018 0.000 0.182 66 N C 1.469 176.945 175.510 -0.057 0.000 1.020 66 N CA 1.275 54.282 53.050 -0.072 0.000 0.858 66 N CB -0.218 38.235 38.487 -0.057 0.000 0.991 66 N HN 0.525 nan 8.380 nan 0.000 0.427 67 E N 0.826 120.992 120.200 -0.057 0.000 2.106 67 E HA -0.075 4.264 4.350 -0.018 0.000 0.192 67 E C 0.902 177.477 176.600 -0.043 0.000 0.984 67 E CA 0.811 57.186 56.400 -0.042 0.000 0.806 67 E CB -0.161 29.516 29.700 -0.038 0.000 0.750 67 E HN 0.453 nan 8.360 nan 0.000 0.458 68 N N 0.197 118.862 118.700 -0.057 0.000 2.467 68 N HA 0.067 4.796 4.740 -0.018 0.000 0.184 68 N C -0.055 175.428 175.510 -0.045 0.000 1.106 68 N CA -0.297 52.722 53.050 -0.051 0.000 0.892 68 N CB 0.440 38.887 38.487 -0.065 0.000 0.969 68 N HN -0.006 nan 8.380 nan 0.000 0.454 69 A N 0.894 123.687 122.820 -0.045 0.000 2.340 69 A HA 0.223 4.532 4.320 -0.018 0.000 0.268 69 A C 0.789 178.359 177.584 -0.023 0.000 1.100 69 A CA -0.401 51.616 52.037 -0.034 0.000 0.803 69 A CB 0.727 19.707 19.000 -0.034 0.000 1.043 69 A HN 0.144 nan 8.150 nan 0.000 0.488 70 K N 0.437 120.827 120.400 -0.017 0.000 2.186 70 K HA 0.035 4.344 4.320 -0.018 0.000 0.202 70 K C -0.117 176.477 176.600 -0.009 0.000 1.052 70 K CA 1.069 57.349 56.287 -0.012 0.000 0.965 70 K CB 0.048 32.542 32.500 -0.010 0.000 0.746 70 K HN 0.593 nan 8.250 nan 0.000 0.457 71 K N 0.967 121.362 120.400 -0.008 0.000 2.443 71 K HA 0.372 4.681 4.320 -0.018 0.000 0.252 71 K C -1.177 175.421 176.600 -0.003 0.000 0.933 71 K CA -0.535 55.749 56.287 -0.005 0.000 0.792 71 K CB 2.247 34.745 32.500 -0.004 0.000 1.185 71 K HN -0.146 nan 8.250 nan 0.000 0.425 72 I N 2.638 123.204 120.570 -0.006 0.000 2.433 72 I HA 0.356 4.515 4.170 -0.018 0.000 0.292 72 I C -0.267 175.844 176.117 -0.010 0.000 1.001 72 I CA -0.557 60.735 61.300 -0.013 0.000 1.119 72 I CB 1.779 39.755 38.000 -0.039 0.000 1.289 72 I HN 0.673 nan 8.210 nan 0.000 0.438 73 E N 4.348 124.555 120.200 0.012 0.000 2.317 73 E HA 0.614 4.953 4.350 -0.018 0.000 0.270 73 E C -1.101 175.499 176.600 0.000 0.000 0.885 73 E CA -0.821 55.583 56.400 0.007 0.000 0.760 73 E CB 3.399 33.097 29.700 -0.004 0.000 1.227 73 E HN 0.427 nan 8.360 nan 0.000 0.434 74 V N -0.839 119.021 119.914 -0.089 0.000 2.628 74 V HA 0.635 4.744 4.120 -0.018 0.000 0.306 74 V C -0.593 175.434 176.094 -0.111 0.000 1.045 74 V CA -0.641 61.518 62.300 -0.235 0.000 0.905 74 V CB 1.758 33.188 31.823 -0.655 0.000 0.997 74 V HN 0.815 nan 8.190 nan 0.000 0.436 75 E N 3.447 123.625 120.200 -0.036 0.000 2.255 75 E HA 0.479 4.818 4.350 -0.018 0.000 0.256 75 E C -1.602 175.066 176.600 0.113 0.000 0.887 75 E CA -0.650 55.830 56.400 0.133 0.000 0.782 75 E CB 1.314 31.257 29.700 0.405 0.000 1.214 75 E HN 0.689 nan 8.360 nan 0.000 0.417 76 F N 2.296 122.348 119.950 0.170 0.000 2.410 76 F HA 0.171 4.687 4.527 -0.018 0.000 0.334 76 F C 1.305 177.231 175.800 0.211 0.000 1.134 76 F CA 0.073 58.164 58.000 0.152 0.000 1.227 76 F CB 0.707 39.784 39.000 0.128 0.000 1.194 76 F HN 0.494 nan 8.300 nan 0.000 0.571 77 D N 0.883 121.498 120.400 0.359 0.000 2.507 77 D HA 0.117 4.746 4.640 -0.018 0.000 0.280 77 D C 0.679 177.120 176.300 0.235 0.000 1.219 77 D CA -0.265 53.922 54.000 0.313 0.000 1.085 77 D CB 0.951 41.906 40.800 0.257 0.000 1.134 77 D HN 0.602 nan 8.370 nan 0.000 0.583 78 K N -0.640 119.858 120.400 0.164 0.000 2.404 78 K HA 0.276 4.585 4.320 -0.018 0.000 0.194 78 K C 0.934 177.583 176.600 0.083 0.000 1.023 78 K CA -0.422 55.932 56.287 0.113 0.000 1.094 78 K CB 0.424 32.972 32.500 0.081 0.000 0.841 78 K HN 0.195 nan 8.250 nan 0.000 0.523 79 G N 1.003 109.858 108.800 0.092 0.000 2.641 79 G HA2 0.116 4.064 3.960 -0.018 0.000 0.239 79 G HA3 0.116 4.064 3.960 -0.018 0.000 0.239 79 G C -0.943 173.995 174.900 0.064 0.000 1.402 79 G CA -0.803 44.330 45.100 0.055 0.000 1.046 79 G HN 0.205 nan 8.290 nan 0.000 0.565 80 Q N -0.151 119.674 119.800 0.042 0.000 2.315 80 Q HA 0.093 4.421 4.340 -0.018 0.000 0.289 80 Q C 0.893 176.973 176.000 0.134 0.000 1.044 80 Q CA 0.027 55.869 55.803 0.064 0.000 0.920 80 Q CB 0.893 29.660 28.738 0.048 0.000 1.214 80 Q HN 0.329 nan 8.270 nan 0.000 0.392 81 R N 0.738 121.297 120.500 0.099 0.000 2.300 81 R HA 0.055 4.384 4.340 -0.018 0.000 0.199 81 R C 0.573 176.980 176.300 0.178 0.000 0.920 81 R CA 0.438 56.633 56.100 0.159 0.000 1.046 81 R CB 0.186 30.419 30.300 -0.112 0.000 0.984 81 R HN 0.742 nan 8.270 nan 0.000 0.493 82 T N -1.058 113.562 114.554 0.110 0.000 2.916 82 T HA 0.354 4.693 4.350 -0.018 0.000 0.305 82 T C -0.685 174.066 174.700 0.086 0.000 1.119 82 T CA -1.132 61.008 62.100 0.066 0.000 1.008 82 T CB 2.713 71.589 68.868 0.013 0.000 1.129 82 T HN -0.002 nan 8.240 nan 0.000 0.480 83 D N 0.805 121.230 120.400 0.041 0.000 2.506 83 D HA 0.253 4.882 4.640 -0.018 0.000 0.272 83 D C 1.394 177.688 176.300 -0.010 0.000 1.214 83 D CA -0.968 53.048 54.000 0.026 0.000 1.067 83 D CB 0.723 41.488 40.800 -0.058 0.000 1.117 83 D HN 0.758 nan 8.370 nan 0.000 0.578 84 K N -0.967 119.376 120.400 -0.095 0.000 2.280 84 K HA -0.165 4.144 4.320 -0.018 0.000 0.202 84 K C 1.050 177.438 176.600 -0.354 0.000 1.047 84 K CA 1.069 57.207 56.287 -0.248 0.000 0.942 84 K CB -0.570 31.703 32.500 -0.377 0.000 0.739 84 K HN 0.424 nan 8.250 nan 0.000 0.457 85 Y N 0.880 121.163 120.300 -0.029 0.000 2.461 85 Y HA 0.212 4.751 4.550 -0.017 0.000 0.277 85 Y C 1.380 177.258 175.900 -0.037 0.000 1.182 85 Y CA 0.259 58.340 58.100 -0.032 0.000 1.276 85 Y CB 0.589 39.025 38.460 -0.040 0.000 1.087 85 Y HN 0.378 nan 8.280 nan 0.000 0.519 86 G N 0.810 109.637 108.800 0.045 0.000 2.143 86 G HA2 -0.295 3.654 3.960 -0.018 0.000 0.249 86 G HA3 -0.295 3.654 3.960 -0.018 0.000 0.249 86 G C 0.208 175.093 174.900 -0.025 0.000 0.981 86 G CA -0.386 44.719 45.100 0.009 0.000 0.665 86 G HN 0.349 nan 8.290 nan 0.000 0.528 87 R N 0.361 120.850 120.500 -0.018 0.000 2.357 87 R HA 0.515 4.844 4.340 -0.018 0.000 0.296 87 R C 1.012 177.215 176.300 -0.161 0.000 1.052 87 R CA 0.019 56.057 56.100 -0.103 0.000 0.988 87 R CB 0.978 31.247 30.300 -0.053 0.000 1.025 87 R HN 0.268 nan 8.270 nan 0.000 0.469 88 G N 2.688 111.245 108.800 -0.404 0.000 2.442 88 G HA2 0.284 4.233 3.960 -0.018 0.000 0.249 88 G HA3 0.284 4.233 3.960 -0.018 0.000 0.249 88 G C -0.285 174.549 174.900 -0.110 0.000 1.263 88 G CA -0.606 44.287 45.100 -0.346 0.000 0.846 88 G HN 0.366 nan 8.290 nan 0.000 0.555 89 L N 1.864 123.137 121.223 0.083 0.000 2.276 89 L HA 0.673 5.001 4.340 -0.018 0.000 0.286 89 L C 0.432 177.273 176.870 -0.049 0.000 1.024 89 L CA -0.373 54.486 54.840 0.032 0.000 0.826 89 L CB 1.152 43.259 42.059 0.079 0.000 1.211 89 L HN 0.708 nan 8.230 nan 0.000 0.422 90 A N 2.631 125.346 122.820 -0.175 0.000 2.581 90 A HA 0.746 5.055 4.320 -0.018 0.000 0.290 90 A C -1.966 175.389 177.584 -0.382 0.000 1.119 90 A CA -0.527 51.294 52.037 -0.360 0.000 0.670 90 A CB 1.043 19.723 19.000 -0.534 0.000 1.280 90 A HN 0.410 nan 8.150 nan 0.000 0.425 91 Y N 0.575 120.822 120.300 -0.088 0.000 2.320 91 Y HA 0.576 5.114 4.550 -0.019 0.000 0.334 91 Y C 0.324 176.086 175.900 -0.229 0.000 1.055 91 Y CA -0.616 57.406 58.100 -0.131 0.000 1.143 91 Y CB 1.106 39.556 38.460 -0.017 0.000 1.193 91 Y HN 0.345 nan 8.280 nan 0.000 0.477 92 I N 4.064 124.521 120.570 -0.188 0.000 2.441 92 I HA 0.273 4.432 4.170 -0.018 0.000 0.295 92 I C -0.908 175.019 176.117 -0.317 0.000 0.994 92 I CA -1.454 59.724 61.300 -0.203 0.000 1.144 92 I CB 1.144 39.030 38.000 -0.190 0.000 1.314 92 I HN 0.558 nan 8.210 nan 0.000 0.445 93 Y N 3.337 123.590 120.300 -0.077 0.000 2.364 93 Y HA 0.641 5.181 4.550 -0.017 0.000 0.340 93 Y C 0.319 176.179 175.900 -0.066 0.000 0.975 93 Y CA -0.880 57.184 58.100 -0.060 0.000 1.089 93 Y CB 2.117 40.543 38.460 -0.056 0.000 1.192 93 Y HN 0.636 nan 8.280 nan 0.000 0.454 94 A N 2.542 125.398 122.820 0.061 0.000 2.285 94 A HA 0.524 4.833 4.320 -0.018 0.000 0.310 94 A C -0.545 177.055 177.584 0.028 0.000 1.266 94 A CA -0.702 51.342 52.037 0.012 0.000 0.832 94 A CB 0.097 19.073 19.000 -0.039 0.000 1.163 94 A HN 0.897 nan 8.150 nan 0.000 0.499 95 D N 2.043 122.458 120.400 0.025 0.000 2.689 95 D HA -0.204 4.425 4.640 -0.018 0.000 0.237 95 D C 1.245 177.565 176.300 0.034 0.000 1.148 95 D CA 2.594 56.603 54.000 0.016 0.000 0.656 95 D CB -1.211 39.587 40.800 -0.002 0.000 1.050 95 D HN 1.884 nan 8.370 nan 0.000 0.426 96 G N -0.699 108.140 108.800 0.065 0.000 2.212 96 G HA2 -0.377 3.572 3.960 -0.018 0.000 0.266 96 G HA3 -0.377 3.572 3.960 -0.018 0.000 0.266 96 G C 0.332 175.343 174.900 0.186 0.000 0.978 96 G CA 0.781 45.927 45.100 0.075 0.000 0.632 96 G HN 0.485 nan 8.290 nan 0.000 0.537 97 K N 0.439 120.930 120.400 0.151 0.000 2.213 97 K HA 0.521 4.830 4.320 -0.018 0.000 0.270 97 K C 0.370 176.990 176.600 0.033 0.000 1.002 97 K CA -0.718 55.631 56.287 0.104 0.000 0.868 97 K CB 1.435 33.955 32.500 0.034 0.000 1.093 97 K HN 0.227 nan 8.250 nan 0.000 0.454 98 M N 4.331 123.865 119.600 -0.111 0.000 2.268 98 M HA -0.036 4.433 4.480 -0.018 0.000 0.349 98 M C 0.821 176.982 176.300 -0.232 0.000 1.485 98 M CA -0.001 55.000 55.300 -0.498 0.000 1.094 98 M CB 0.819 33.044 32.600 -0.625 0.000 1.843 98 M HN 0.502 nan 8.290 nan 0.000 0.460 99 V N 5.006 124.794 119.914 -0.209 0.000 2.343 99 V HA -0.305 3.804 4.120 -0.018 0.000 0.247 99 V C 1.636 177.723 176.094 -0.012 0.000 1.051 99 V CA 2.226 64.492 62.300 -0.056 0.000 1.036 99 V CB -1.013 30.776 31.823 -0.056 0.000 0.654 99 V HN 0.836 nan 8.190 nan 0.000 0.451 100 N N 0.410 119.072 118.700 -0.064 0.000 2.069 100 N HA -0.224 4.505 4.740 -0.018 0.000 0.191 100 N C 1.874 177.380 175.510 -0.007 0.000 1.031 100 N CA 1.794 54.840 53.050 -0.008 0.000 0.852 100 N CB -0.352 38.169 38.487 0.058 0.000 1.018 100 N HN 0.634 nan 8.380 nan 0.000 0.423 101 E N 0.304 120.477 120.200 -0.045 0.000 2.072 101 E HA -0.101 4.238 4.350 -0.018 0.000 0.191 101 E C 1.886 178.481 176.600 -0.008 0.000 0.985 101 E CA 0.962 57.340 56.400 -0.037 0.000 0.801 101 E CB -0.102 29.551 29.700 -0.079 0.000 0.750 101 E HN 0.374 nan 8.360 nan 0.000 0.452 102 A N 1.279 124.119 122.820 0.034 0.000 1.908 102 A HA -0.193 4.116 4.320 -0.018 0.000 0.218 102 A C 2.226 179.808 177.584 -0.003 0.000 1.181 102 A CA 1.276 53.383 52.037 0.118 0.000 0.627 102 A CB -0.771 18.408 19.000 0.298 0.000 0.818 102 A HN 0.317 nan 8.150 nan 0.000 0.445 103 L N -0.663 120.544 121.223 -0.027 0.000 2.012 103 L HA -0.191 4.138 4.340 -0.018 0.000 0.210 103 L C 2.584 179.329 176.870 -0.209 0.000 1.073 103 L CA 1.350 56.039 54.840 -0.251 0.000 0.748 103 L CB -0.513 41.484 42.059 -0.102 0.000 0.891 103 L HN 0.279 nan 8.230 nan 0.000 0.431 104 V N -0.419 119.444 119.914 -0.086 0.000 2.307 104 V HA -0.265 3.844 4.120 -0.018 0.000 0.245 104 V C 2.614 178.696 176.094 -0.020 0.000 1.045 104 V CA 1.783 64.065 62.300 -0.029 0.000 1.024 104 V CB -0.587 31.242 31.823 0.010 0.000 0.651 104 V HN 0.399 nan 8.190 nan 0.000 0.449 105 R N 0.615 121.093 120.500 -0.036 0.000 2.127 105 R HA -0.182 4.147 4.340 -0.018 0.000 0.238 105 R C 2.096 178.368 176.300 -0.047 0.000 1.134 105 R CA 1.618 57.702 56.100 -0.026 0.000 0.975 105 R CB -0.576 29.716 30.300 -0.013 0.000 0.865 105 R HN 0.485 nan 8.270 nan 0.000 0.447 106 Q N -0.746 118.974 119.800 -0.132 0.000 2.444 106 Q HA 0.169 4.498 4.340 -0.018 0.000 0.206 106 Q C 0.421 176.308 176.000 -0.187 0.000 0.948 106 Q CA 0.862 56.551 55.803 -0.191 0.000 0.946 106 Q CB 0.214 28.694 28.738 -0.430 0.000 1.027 106 Q HN 0.520 nan 8.270 nan 0.000 0.513 107 G N 0.116 108.849 108.800 -0.110 0.000 2.176 107 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.252 107 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.252 107 G C 0.269 174.970 174.900 -0.331 0.000 1.024 107 G CA 0.546 45.591 45.100 -0.091 0.000 0.755 107 G HN 0.416 nan 8.290 nan 0.000 0.507 108 L N -0.604 120.422 121.223 -0.328 0.000 2.728 108 L HA 0.647 4.976 4.340 -0.018 0.000 0.238 108 L C 1.082 177.805 176.870 -0.246 0.000 1.143 108 L CA 0.621 55.255 54.840 -0.342 0.000 0.937 108 L CB 0.197 42.014 42.059 -0.404 0.000 1.225 108 L HN 0.665 nan 8.230 nan 0.000 0.507 109 A N -0.232 122.463 122.820 -0.208 0.000 2.605 109 A HA 0.619 4.928 4.320 -0.018 0.000 0.294 109 A C -1.269 176.270 177.584 -0.075 0.000 1.062 109 A CA -0.730 51.225 52.037 -0.136 0.000 0.682 109 A CB 1.366 20.313 19.000 -0.088 0.000 1.278 109 A HN 0.013 nan 8.150 nan 0.000 0.410 110 K N 0.388 120.756 120.400 -0.054 0.000 2.123 110 K HA 0.649 4.958 4.320 -0.018 0.000 0.248 110 K C -0.655 175.959 176.600 0.024 0.000 0.969 110 K CA -0.802 55.511 56.287 0.044 0.000 0.882 110 K CB 2.093 34.599 32.500 0.010 0.000 1.080 110 K HN 0.394 nan 8.250 nan 0.000 0.441 111 V N 2.275 122.212 119.914 0.038 0.000 2.555 111 V HA 0.185 4.294 4.120 -0.018 0.000 0.286 111 V C 0.293 176.347 176.094 -0.067 0.000 1.044 111 V CA -0.252 62.050 62.300 0.002 0.000 1.026 111 V CB 0.923 32.750 31.823 0.007 0.000 0.981 111 V HN 0.900 nan 8.190 nan 0.000 0.480 112 A N 4.747 127.542 122.820 -0.043 0.000 2.257 112 A HA 0.702 5.011 4.320 -0.018 0.000 0.289 112 A C -0.647 176.899 177.584 -0.063 0.000 1.095 112 A CA -0.475 51.525 52.037 -0.063 0.000 0.836 112 A CB 0.238 19.268 19.000 0.049 0.000 1.111 112 A HN 0.688 nan 8.150 nan 0.000 0.497 113 Y N -0.061 120.284 120.300 0.075 0.000 2.480 113 Y HA 0.276 4.814 4.550 -0.019 0.000 0.338 113 Y C 0.950 176.915 175.900 0.109 0.000 1.220 113 Y CA -0.056 58.094 58.100 0.084 0.000 1.430 113 Y CB 0.113 38.622 38.460 0.081 0.000 1.311 113 Y HN 0.319 nan 8.280 nan 0.000 0.575 114 V N 3.131 123.193 119.914 0.247 0.000 2.788 114 V HA -0.167 3.942 4.120 -0.018 0.000 0.307 114 V C -0.552 175.685 176.094 0.239 0.000 1.069 114 V CA 0.091 62.510 62.300 0.199 0.000 1.173 114 V CB -0.269 31.637 31.823 0.138 0.000 0.925 114 V HN 0.649 nan 8.190 nan 0.000 0.492 115 Y N 5.328 125.678 120.300 0.084 0.000 2.338 115 Y HA 0.407 4.946 4.550 -0.018 0.000 0.328 115 Y C 0.491 176.420 175.900 0.048 0.000 0.965 115 Y CA -1.460 56.678 58.100 0.063 0.000 1.208 115 Y CB 0.751 39.246 38.460 0.057 0.000 1.132 115 Y HN 0.675 nan 8.280 nan 0.000 0.469 116 K N 4.617 124.729 120.400 -0.480 0.000 3.156 116 K HA -0.219 4.090 4.320 -0.018 0.000 0.266 116 K C 0.867 177.385 176.600 -0.137 0.000 0.966 116 K CA 1.098 57.153 56.287 -0.388 0.000 0.719 116 K CB -1.955 30.182 32.500 -0.604 0.000 1.333 116 K HN 1.482 nan 8.250 nan 0.000 0.468 117 G N -0.132 108.636 108.800 -0.054 0.000 2.179 117 G HA2 -0.305 3.644 3.960 -0.018 0.000 0.260 117 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.260 117 G C -0.107 174.822 174.900 0.049 0.000 0.977 117 G CA 0.181 45.282 45.100 0.002 0.000 0.641 117 G HN 0.395 nan 8.290 nan 0.000 0.533 118 N N 1.343 120.089 118.700 0.077 0.000 2.868 118 N HA 0.292 5.021 4.740 -0.018 0.000 0.252 118 N C 0.744 176.342 175.510 0.147 0.000 1.130 118 N CA 0.460 53.582 53.050 0.120 0.000 1.026 118 N CB 0.644 39.205 38.487 0.123 0.000 1.335 118 N HN 0.704 nan 8.380 nan 0.000 0.516 119 N N -1.232 117.547 118.700 0.133 0.000 2.143 119 N HA 0.019 4.748 4.740 -0.018 0.000 0.229 119 N C 0.809 176.374 175.510 0.091 0.000 1.294 119 N CA -0.256 52.870 53.050 0.128 0.000 0.883 119 N CB -0.065 38.475 38.487 0.088 0.000 1.148 119 N HN -0.097 nan 8.380 nan 0.000 0.511 120 T N 0.116 114.699 114.554 0.049 0.000 2.653 120 T HA -0.179 4.160 4.350 -0.018 0.000 0.268 120 T C 0.586 175.140 174.700 -0.244 0.000 1.035 120 T CA 1.632 63.642 62.100 -0.149 0.000 1.154 120 T CB -0.353 68.326 68.868 -0.317 0.000 0.862 120 T HN 0.438 nan 8.240 nan 0.000 0.441 121 H N 0.254 119.336 119.070 0.021 0.000 2.520 121 H HA 0.292 4.837 4.556 -0.018 0.000 0.284 121 H C 1.926 177.273 175.328 0.031 0.000 1.037 121 H CA -0.065 55.938 56.048 -0.074 0.000 1.168 121 H CB -0.038 29.503 29.762 -0.369 0.000 1.497 121 H HN 0.576 nan 8.280 nan 0.000 0.547 122 E N 0.939 121.234 120.200 0.157 0.000 2.085 122 E HA -0.190 4.149 4.350 -0.018 0.000 0.194 122 E C 1.330 177.977 176.600 0.078 0.000 0.994 122 E CA 0.974 57.447 56.400 0.122 0.000 0.801 122 E CB 0.461 30.221 29.700 0.100 0.000 0.743 122 E HN 0.247 nan 8.360 nan 0.000 0.453 123 Q N 0.402 120.240 119.800 0.064 0.000 2.079 123 Q HA -0.143 4.186 4.340 -0.018 0.000 0.200 123 Q C 2.369 178.390 176.000 0.035 0.000 0.974 123 Q CA 0.806 56.633 55.803 0.040 0.000 0.840 123 Q CB -0.544 28.213 28.738 0.032 0.000 0.898 123 Q HN 0.327 nan 8.270 nan 0.000 0.430 124 L N 0.507 121.760 121.223 0.051 0.000 2.013 124 L HA -0.176 4.153 4.340 -0.018 0.000 0.212 124 L C 2.088 178.967 176.870 0.015 0.000 1.073 124 L CA 1.593 56.450 54.840 0.028 0.000 0.753 124 L CB -0.520 41.553 42.059 0.023 0.000 0.890 124 L HN 0.151 nan 8.230 nan 0.000 0.432 125 L N -1.323 119.923 121.223 0.037 0.000 2.109 125 L HA -0.101 4.228 4.340 -0.018 0.000 0.207 125 L C 2.759 179.639 176.870 0.017 0.000 1.086 125 L CA 0.533 55.392 54.840 0.032 0.000 0.760 125 L CB -0.673 41.426 42.059 0.067 0.000 0.910 125 L HN 0.225 nan 8.230 nan 0.000 0.437 126 R N 0.878 121.387 120.500 0.016 0.000 2.081 126 R HA -0.130 4.199 4.340 -0.018 0.000 0.235 126 R C 2.172 178.456 176.300 -0.027 0.000 1.131 126 R CA 1.219 57.315 56.100 -0.007 0.000 0.960 126 R CB -0.382 29.915 30.300 -0.005 0.000 0.856 126 R HN 0.420 nan 8.270 nan 0.000 0.436 127 K N 0.124 120.512 120.400 -0.020 0.000 2.057 127 K HA -0.034 4.275 4.320 -0.018 0.000 0.206 127 K C 2.135 178.712 176.600 -0.039 0.000 1.050 127 K CA 1.318 57.586 56.287 -0.032 0.000 0.935 127 K CB -0.150 32.338 32.500 -0.020 0.000 0.715 127 K HN 0.106 nan 8.250 nan 0.000 0.439 128 A N 1.665 124.469 122.820 -0.026 0.000 1.902 128 A HA -0.244 4.065 4.320 -0.018 0.000 0.217 128 A C 2.089 179.654 177.584 -0.031 0.000 1.181 128 A CA 1.709 53.731 52.037 -0.024 0.000 0.623 128 A CB -0.458 18.534 19.000 -0.013 0.000 0.818 128 A HN 0.406 nan 8.150 nan 0.000 0.443 129 E N -0.190 119.994 120.200 -0.026 0.000 2.077 129 E HA -0.121 4.218 4.350 -0.018 0.000 0.193 129 E C 2.166 178.651 176.600 -0.191 0.000 0.989 129 E CA 0.975 57.355 56.400 -0.034 0.000 0.800 129 E CB -0.255 29.449 29.700 0.006 0.000 0.746 129 E HN 0.533 nan 8.360 nan 0.000 0.452 130 A N 0.778 123.493 122.820 -0.175 0.000 1.908 130 A HA -0.260 4.049 4.320 -0.018 0.000 0.218 130 A C 2.130 179.586 177.584 -0.213 0.000 1.181 130 A CA 1.825 53.728 52.037 -0.222 0.000 0.627 130 A CB -0.618 18.297 19.000 -0.143 0.000 0.818 130 A HN 0.268 nan 8.150 nan 0.000 0.445 131 Q N -0.273 119.443 119.800 -0.139 0.000 2.079 131 Q HA 0.002 4.331 4.340 -0.018 0.000 0.200 131 Q C 2.104 178.035 176.000 -0.114 0.000 0.974 131 Q CA 2.094 57.833 55.803 -0.106 0.000 0.840 131 Q CB -0.669 28.031 28.738 -0.063 0.000 0.898 131 Q HN 0.562 nan 8.270 nan 0.000 0.430 132 A N 0.290 123.046 122.820 -0.107 0.000 1.933 132 A HA -0.192 4.117 4.320 -0.018 0.000 0.218 132 A C 2.059 179.549 177.584 -0.156 0.000 1.175 132 A CA 1.675 53.689 52.037 -0.039 0.000 0.628 132 A CB -0.509 18.556 19.000 0.108 0.000 0.814 132 A HN 0.364 nan 8.150 nan 0.000 0.444 133 K N -0.103 119.970 120.400 -0.545 0.000 2.025 133 K HA -0.131 4.178 4.320 -0.018 0.000 0.207 133 K C 2.018 178.426 176.600 -0.321 0.000 1.049 133 K CA 1.550 57.347 56.287 -0.816 0.000 0.933 133 K CB -0.169 31.703 32.500 -1.047 0.000 0.714 133 K HN 0.400 nan 8.250 nan 0.000 0.438 134 K N 0.519 120.777 120.400 -0.237 0.000 2.103 134 K HA -0.169 4.140 4.320 -0.018 0.000 0.207 134 K C 1.603 178.158 176.600 -0.076 0.000 1.048 134 K CA 1.608 57.816 56.287 -0.133 0.000 0.930 134 K CB 0.015 32.450 32.500 -0.108 0.000 0.716 134 K HN 0.307 nan 8.250 nan 0.000 0.444 135 E N 0.535 120.699 120.200 -0.060 0.000 2.489 135 E HA -0.004 4.335 4.350 -0.018 0.000 0.193 135 E C -0.506 176.102 176.600 0.013 0.000 1.057 135 E CA -0.025 56.364 56.400 -0.019 0.000 0.866 135 E CB 0.183 29.875 29.700 -0.012 0.000 0.916 135 E HN 0.126 nan 8.360 nan 0.000 0.500 136 K N 0.940 121.358 120.400 0.029 0.000 3.148 136 K HA -0.198 4.111 4.320 -0.018 0.000 0.267 136 K C -0.566 176.098 176.600 0.107 0.000 0.996 136 K CA 0.221 56.568 56.287 0.101 0.000 0.737 136 K CB -1.618 30.921 32.500 0.065 0.000 1.308 136 K HN 0.255 nan 8.250 nan 0.000 0.470 137 L N 1.296 122.594 121.223 0.126 0.000 2.331 137 L HA 0.098 4.426 4.340 -0.018 0.000 0.278 137 L C 1.533 178.354 176.870 -0.082 0.000 1.106 137 L CA -0.210 54.653 54.840 0.038 0.000 0.824 137 L CB 0.576 42.652 42.059 0.029 0.000 1.142 137 L HN 0.387 nan 8.230 nan 0.000 0.443 138 N N 2.440 121.014 118.700 -0.211 0.000 1.537 138 N HA -0.386 4.343 4.740 -0.018 0.000 0.143 138 N C 1.271 176.280 175.510 -0.835 0.000 0.407 138 N CA 2.536 55.213 53.050 -0.623 0.000 1.184 138 N CB -0.689 37.314 38.487 -0.807 0.000 1.383 138 N HN 0.593 nan 8.380 nan 0.000 0.425 139 I N -0.043 119.885 120.570 -1.071 0.000 2.300 139 I HA -0.229 3.930 4.170 -0.018 0.000 0.252 139 I C 1.615 177.348 176.117 -0.640 0.000 1.119 139 I CA 1.594 62.375 61.300 -0.865 0.000 1.384 139 I CB -0.369 37.033 38.000 -0.997 0.000 1.062 139 I HN 0.399 nan 8.210 nan 0.000 0.426 140 W N 0.537 121.734 121.300 -0.173 0.000 3.388 140 W HA 0.170 4.821 4.660 -0.015 0.000 0.324 140 W C 1.450 177.934 176.519 -0.058 0.000 1.250 140 W CA -0.601 56.689 57.345 -0.092 0.000 1.809 140 W CB -0.324 29.081 29.460 -0.092 0.000 1.083 140 W HN -0.143 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.747 115.700 0.078 0.000 2.498 141 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 141 S CA 0.000 58.252 58.200 0.087 0.000 1.107 141 S CB 0.000 63.260 63.200 0.100 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517