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 2clu_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IQKPDCDDWE SGLNAMECAL DATA SEQUENCE HLDKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.705 174.700 0.008 0.000 1.109 5 T CA 0.000 62.107 62.100 0.012 0.000 1.349 5 T CB 0.000 68.871 68.868 0.006 0.000 0.612 6 S N 3.165 118.870 115.700 0.010 0.000 2.552 6 S HA 0.089 4.557 4.470 -0.002 0.000 0.289 6 S C 1.800 176.394 174.600 -0.009 0.000 1.304 6 S CA 0.639 58.837 58.200 -0.003 0.000 1.063 6 S CB 0.826 64.021 63.200 -0.009 0.000 0.848 6 S HN 0.857 nan 8.310 nan 0.000 0.499 7 Q N 3.727 123.518 119.800 -0.015 0.000 2.248 7 Q HA -0.130 4.209 4.340 -0.002 0.000 0.208 7 Q C 1.579 177.564 176.000 -0.025 0.000 0.984 7 Q CA 2.043 57.836 55.803 -0.017 0.000 0.875 7 Q CB -0.615 28.113 28.738 -0.018 0.000 0.910 7 Q HN 0.770 nan 8.270 nan 0.000 0.433 8 V N -1.567 118.325 119.914 -0.036 0.000 3.235 8 V HA 0.129 4.248 4.120 -0.002 0.000 0.259 8 V C 1.245 177.304 176.094 -0.058 0.000 1.133 8 V CA 0.124 62.391 62.300 -0.054 0.000 1.128 8 V CB -0.637 31.140 31.823 -0.077 0.000 0.757 8 V HN 0.217 nan 8.190 nan 0.000 0.469 9 R N 1.714 122.193 120.500 -0.034 0.000 2.538 9 R HA 0.228 4.567 4.340 -0.002 0.000 0.282 9 R C -0.198 176.102 176.300 0.001 0.000 1.009 9 R CA 0.451 56.546 56.100 -0.009 0.000 1.063 9 R CB 0.080 30.403 30.300 0.039 0.000 0.945 9 R HN 0.751 nan 8.270 nan 0.000 0.414 10 Q N 3.579 123.385 119.800 0.009 0.000 2.313 10 Q HA 0.056 4.395 4.340 -0.002 0.000 0.255 10 Q C -1.073 174.962 176.000 0.059 0.000 0.944 10 Q CA -0.521 55.294 55.803 0.019 0.000 0.881 10 Q CB 1.094 29.823 28.738 -0.015 0.000 1.375 10 Q HN 0.794 nan 8.270 nan 0.000 0.422 11 N N 2.091 120.839 118.700 0.080 0.000 2.747 11 N HA -0.255 4.484 4.740 -0.002 0.000 0.249 11 N C -2.112 173.515 175.510 0.195 0.000 1.107 11 N CA 1.001 54.115 53.050 0.108 0.000 0.707 11 N CB -0.930 37.608 38.487 0.085 0.000 1.054 11 N HN 0.569 nan 8.380 nan 0.000 0.555 12 Y N 1.377 121.688 120.300 0.017 0.000 2.464 12 Y HA 0.361 4.910 4.550 -0.002 0.000 0.326 12 Y C 0.033 175.957 175.900 0.039 0.000 0.969 12 Y CA -1.129 56.988 58.100 0.027 0.000 1.270 12 Y CB 0.228 38.685 38.460 -0.006 0.000 1.103 12 Y HN 0.164 nan 8.280 nan 0.000 0.491 13 H N 5.038 123.975 119.070 -0.222 0.000 2.732 13 H HA 0.056 4.611 4.556 -0.002 0.000 0.351 13 H C 0.966 176.106 175.328 -0.313 0.000 1.090 13 H CA 0.860 56.786 56.048 -0.203 0.000 1.431 13 H CB 1.258 30.935 29.762 -0.142 0.000 1.447 13 H HN 0.890 nan 8.280 nan 0.000 0.582 14 Q N 2.529 122.085 119.800 -0.407 0.000 2.156 14 Q HA -0.225 4.114 4.340 -0.002 0.000 0.211 14 Q C 0.985 176.952 176.000 -0.056 0.000 0.995 14 Q CA 2.202 57.877 55.803 -0.214 0.000 0.877 14 Q CB 0.175 28.781 28.738 -0.220 0.000 0.920 14 Q HN 0.686 nan 8.270 nan 0.000 0.416 15 D N -0.714 119.813 120.400 0.212 0.000 2.144 15 D HA -0.069 4.570 4.640 -0.002 0.000 0.200 15 D C 1.971 178.248 176.300 -0.038 0.000 0.978 15 D CA 0.900 54.959 54.000 0.098 0.000 0.833 15 D CB -0.169 40.681 40.800 0.083 0.000 0.961 15 D HN 0.051 nan 8.370 nan 0.000 0.470 16 S N 0.394 116.022 115.700 -0.120 0.000 2.356 16 S HA -0.178 4.291 4.470 -0.002 0.000 0.223 16 S C 1.847 176.289 174.600 -0.263 0.000 1.032 16 S CA 1.062 59.129 58.200 -0.221 0.000 1.005 16 S CB -0.191 62.804 63.200 -0.341 0.000 0.867 16 S HN 0.361 nan 8.310 nan 0.000 0.449 17 E N 1.302 121.224 120.200 -0.464 0.000 2.065 17 E HA -0.239 4.110 4.350 -0.002 0.000 0.201 17 E C 2.106 178.693 176.600 -0.022 0.000 1.016 17 E CA 1.319 57.600 56.400 -0.199 0.000 0.818 17 E CB -0.296 29.303 29.700 -0.168 0.000 0.749 17 E HN 0.475 nan 8.360 nan 0.000 0.453 18 A N 0.894 123.696 122.820 -0.030 0.000 1.902 18 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 18 A C 2.374 179.966 177.584 0.013 0.000 1.181 18 A CA 1.822 53.866 52.037 0.011 0.000 0.623 18 A CB -0.729 18.269 19.000 -0.003 0.000 0.818 18 A HN 0.439 nan 8.150 nan 0.000 0.443 19 A N -0.111 122.703 122.820 -0.009 0.000 1.930 19 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 19 A C 1.979 179.570 177.584 0.012 0.000 1.175 19 A CA 1.463 53.499 52.037 -0.002 0.000 0.627 19 A CB -0.445 18.546 19.000 -0.016 0.000 0.815 19 A HN 0.396 nan 8.150 nan 0.000 0.443 20 I N 0.780 121.362 120.570 0.021 0.000 2.226 20 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 20 I C 1.929 178.073 176.117 0.044 0.000 1.100 20 I CA 1.326 62.646 61.300 0.033 0.000 1.374 20 I CB -1.535 36.506 38.000 0.068 0.000 1.057 20 I HN 0.315 nan 8.210 nan 0.000 0.413 21 N N 0.967 119.704 118.700 0.062 0.000 2.188 21 N HA -0.137 4.602 4.740 -0.002 0.000 0.184 21 N C 1.945 177.495 175.510 0.067 0.000 1.018 21 N CA 0.984 54.081 53.050 0.079 0.000 0.858 21 N CB -0.186 38.372 38.487 0.118 0.000 0.989 21 N HN 0.395 nan 8.380 nan 0.000 0.426 22 R N 0.379 120.909 120.500 0.049 0.000 2.081 22 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 22 R C 2.058 178.386 176.300 0.045 0.000 1.131 22 R CA 1.049 57.173 56.100 0.040 0.000 0.960 22 R CB -0.219 30.095 30.300 0.023 0.000 0.856 22 R HN 0.172 nan 8.270 nan 0.000 0.436 23 Q N 1.114 120.936 119.800 0.037 0.000 2.124 23 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 23 Q C 1.850 177.892 176.000 0.070 0.000 0.977 23 Q CA 1.436 57.261 55.803 0.037 0.000 0.850 23 Q CB -0.141 28.591 28.738 -0.010 0.000 0.901 23 Q HN 0.336 nan 8.270 nan 0.000 0.429 24 I N 0.429 121.042 120.570 0.071 0.000 2.179 24 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 24 I C 2.381 178.564 176.117 0.110 0.000 1.088 24 I CA 1.337 62.694 61.300 0.095 0.000 1.357 24 I CB -0.475 37.572 38.000 0.078 0.000 1.051 24 I HN 0.394 nan 8.210 nan 0.000 0.409 25 N N 1.089 119.847 118.700 0.097 0.000 2.120 25 N HA -0.203 4.536 4.740 -0.002 0.000 0.188 25 N C 2.015 177.615 175.510 0.150 0.000 1.024 25 N CA 1.285 54.400 53.050 0.109 0.000 0.852 25 N CB 0.022 38.557 38.487 0.080 0.000 1.003 25 N HN 0.181 nan 8.380 nan 0.000 0.424 26 L N 2.164 123.469 121.223 0.136 0.000 2.093 26 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 26 L C 2.142 179.159 176.870 0.245 0.000 1.085 26 L CA 1.589 56.539 54.840 0.183 0.000 0.755 26 L CB -0.573 41.562 42.059 0.126 0.000 0.904 26 L HN 0.084 nan 8.230 nan 0.000 0.435 27 E N -0.288 120.040 120.200 0.213 0.000 2.072 27 E HA -0.195 4.153 4.350 -0.002 0.000 0.191 27 E C 2.325 179.055 176.600 0.216 0.000 0.985 27 E CA 1.355 57.899 56.400 0.241 0.000 0.801 27 E CB -0.430 29.430 29.700 0.266 0.000 0.750 27 E HN 0.514 nan 8.360 nan 0.000 0.452 28 L N 0.058 121.397 121.223 0.193 0.000 2.046 28 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 28 L C 2.637 179.635 176.870 0.213 0.000 1.077 28 L CA 1.389 56.327 54.840 0.165 0.000 0.747 28 L CB -0.604 41.529 42.059 0.123 0.000 0.896 28 L HN 0.118 nan 8.230 nan 0.000 0.432 29 Y N 0.860 121.244 120.300 0.140 0.000 2.114 29 Y HA -0.303 4.246 4.550 -0.002 0.000 0.284 29 Y C 2.515 178.517 175.900 0.171 0.000 1.143 29 Y CA 1.395 59.602 58.100 0.178 0.000 1.135 29 Y CB -0.408 38.134 38.460 0.136 0.000 0.980 29 Y HN 0.096 nan 8.280 nan 0.000 0.499 30 A N -0.658 122.216 122.820 0.090 0.000 1.917 30 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 30 A C 2.517 180.124 177.584 0.039 0.000 1.182 30 A CA 2.187 54.202 52.037 -0.036 0.000 0.633 30 A CB -1.588 17.499 19.000 0.144 0.000 0.819 30 A HN 0.556 nan 8.150 nan 0.000 0.448 31 S N -1.987 113.811 115.700 0.163 0.000 2.365 31 S HA -0.232 4.237 4.470 -0.002 0.000 0.225 31 S C 1.951 176.681 174.600 0.216 0.000 1.039 31 S CA 1.872 60.194 58.200 0.204 0.000 1.033 31 S CB -0.539 62.759 63.200 0.163 0.000 0.887 31 S HN 0.611 nan 8.310 nan 0.000 0.447 32 Y N 2.030 122.321 120.300 -0.015 0.000 2.181 32 Y HA -0.047 4.502 4.550 -0.002 0.000 0.288 32 Y C 2.455 178.293 175.900 -0.103 0.000 1.146 32 Y CA 0.867 58.947 58.100 -0.034 0.000 1.164 32 Y CB -1.002 37.436 38.460 -0.038 0.000 0.982 32 Y HN 0.124 nan 8.280 nan 0.000 0.515 33 V N -0.741 119.024 119.914 -0.248 0.000 2.287 33 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 33 V C 2.117 177.992 176.094 -0.365 0.000 1.053 33 V CA 2.184 64.245 62.300 -0.397 0.000 1.027 33 V CB -1.018 30.430 31.823 -0.625 0.000 0.646 33 V HN 0.319 nan 8.190 nan 0.000 0.447 34 Y N -0.723 119.461 120.300 -0.192 0.000 2.242 34 Y HA -0.159 4.390 4.550 -0.001 0.000 0.291 34 Y C 2.140 178.015 175.900 -0.041 0.000 1.137 34 Y CA 1.193 59.198 58.100 -0.159 0.000 1.181 34 Y CB -0.671 37.760 38.460 -0.049 0.000 0.989 34 Y HN 0.192 nan 8.280 nan 0.000 0.527 35 L N -0.801 120.547 121.223 0.209 0.000 2.017 35 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 35 L C 2.571 179.611 176.870 0.283 0.000 1.073 35 L CA 2.186 57.191 54.840 0.275 0.000 0.745 35 L CB -1.255 41.009 42.059 0.342 0.000 0.894 35 L HN 0.182 nan 8.230 nan 0.000 0.432 36 S N -1.119 114.668 115.700 0.146 0.000 2.368 36 S HA -0.216 4.253 4.470 -0.002 0.000 0.225 36 S C 2.035 176.758 174.600 0.204 0.000 1.030 36 S CA 1.683 60.003 58.200 0.200 0.000 0.999 36 S CB -0.242 63.082 63.200 0.206 0.000 0.844 36 S HN 0.522 nan 8.310 nan 0.000 0.459 37 M N 0.687 120.171 119.600 -0.194 0.000 2.117 37 M HA -0.077 4.402 4.480 -0.002 0.000 0.262 37 M C 2.595 179.021 176.300 0.210 0.000 1.065 37 M CA 1.615 56.640 55.300 -0.459 0.000 1.114 37 M CB -0.629 31.354 32.600 -1.028 0.000 1.361 37 M HN 0.458 nan 8.290 nan 0.000 0.408 38 S N -0.125 115.746 115.700 0.285 0.000 2.359 38 S HA -0.196 4.273 4.470 -0.002 0.000 0.223 38 S C 1.766 176.474 174.600 0.181 0.000 1.039 38 S CA 1.565 59.955 58.200 0.316 0.000 1.042 38 S CB -0.380 62.871 63.200 0.085 0.000 0.915 38 S HN 0.477 nan 8.310 nan 0.000 0.439 39 Y N -0.016 120.431 120.300 0.245 0.000 2.439 39 Y HA 0.023 4.572 4.550 -0.002 0.000 0.292 39 Y C 2.136 178.133 175.900 0.161 0.000 1.130 39 Y CA 0.996 59.207 58.100 0.186 0.000 1.254 39 Y CB -0.655 37.893 38.460 0.146 0.000 1.000 39 Y HN 0.504 nan 8.280 nan 0.000 0.554 40 Y N -0.361 120.032 120.300 0.155 0.000 2.165 40 Y HA -0.316 4.233 4.550 -0.002 0.000 0.286 40 Y C 1.549 177.341 175.900 -0.181 0.000 1.155 40 Y CA 1.613 59.689 58.100 -0.040 0.000 1.164 40 Y CB -0.802 37.602 38.460 -0.093 0.000 0.978 40 Y HN 0.061 nan 8.280 nan 0.000 0.513 41 F N -0.070 119.959 119.950 0.132 0.000 2.604 41 F HA -0.012 4.514 4.527 -0.002 0.000 0.298 41 F C 1.886 177.669 175.800 -0.028 0.000 1.131 41 F CA 1.352 59.361 58.000 0.015 0.000 1.457 41 F CB -0.451 38.675 39.000 0.211 0.000 1.095 41 F HN 0.127 nan 8.300 nan 0.000 0.574 42 D N -0.194 120.263 120.400 0.095 0.000 2.355 42 D HA -0.004 4.635 4.640 -0.002 0.000 0.218 42 D C 0.759 177.081 176.300 0.036 0.000 1.004 42 D CA 0.106 54.146 54.000 0.067 0.000 0.880 42 D CB 0.170 41.018 40.800 0.079 0.000 0.911 42 D HN 0.041 nan 8.370 nan 0.000 0.528 43 R N 0.777 121.245 120.500 -0.055 0.000 2.679 43 R HA 0.038 4.376 4.340 -0.002 0.000 0.268 43 R C 1.360 177.623 176.300 -0.062 0.000 1.044 43 R CA 0.541 56.594 56.100 -0.078 0.000 1.105 43 R CB 0.465 30.647 30.300 -0.198 0.000 0.989 43 R HN 0.299 nan 8.270 nan 0.000 0.447 44 D N 1.478 121.860 120.400 -0.030 0.000 2.310 44 D HA -0.150 4.489 4.640 -0.002 0.000 0.212 44 D C 0.164 176.447 176.300 -0.028 0.000 0.965 44 D CA 0.926 54.918 54.000 -0.014 0.000 0.879 44 D CB 0.087 40.886 40.800 -0.001 0.000 0.921 44 D HN 0.595 nan 8.370 nan 0.000 0.510 45 D N 0.149 120.512 120.400 -0.062 0.000 2.363 45 D HA 0.034 4.673 4.640 -0.002 0.000 0.214 45 D C 1.490 177.730 176.300 -0.099 0.000 1.093 45 D CA -0.237 53.727 54.000 -0.061 0.000 0.837 45 D CB 0.598 41.367 40.800 -0.051 0.000 0.948 45 D HN 0.235 nan 8.370 nan 0.000 0.507 46 V N 0.017 119.845 119.914 -0.144 0.000 3.054 46 V HA 0.426 4.545 4.120 -0.002 0.000 0.227 46 V C 1.122 177.200 176.094 -0.027 0.000 1.252 46 V CA 0.304 62.501 62.300 -0.171 0.000 1.279 46 V CB -0.477 31.035 31.823 -0.518 0.000 1.118 46 V HN 0.290 nan 8.190 nan 0.000 0.504 47 A N 0.842 123.657 122.820 -0.009 0.000 2.739 47 A HA -0.203 4.116 4.320 -0.002 0.000 0.296 47 A C -0.053 177.594 177.584 0.105 0.000 1.488 47 A CA 0.896 52.965 52.037 0.054 0.000 0.746 47 A CB -2.166 16.862 19.000 0.046 0.000 1.047 47 A HN 0.488 nan 8.150 nan 0.000 0.477 48 L N -0.373 120.949 121.223 0.165 0.000 2.356 48 L HA 0.337 4.676 4.340 -0.002 0.000 0.264 48 L C 1.314 178.297 176.870 0.187 0.000 1.029 48 L CA 0.021 54.970 54.840 0.180 0.000 0.897 48 L CB 1.196 43.363 42.059 0.181 0.000 1.256 48 L HN 0.516 nan 8.230 nan 0.000 0.444 49 K N 1.800 122.254 120.400 0.089 0.000 2.211 49 K HA -0.097 4.221 4.320 -0.002 0.000 0.203 49 K C 1.221 177.826 176.600 0.009 0.000 1.050 49 K CA 1.269 57.584 56.287 0.047 0.000 0.945 49 K CB 0.322 32.828 32.500 0.009 0.000 0.732 49 K HN 0.555 nan 8.250 nan 0.000 0.451 50 N N -0.140 118.542 118.700 -0.029 0.000 2.368 50 N HA -0.033 4.706 4.740 -0.002 0.000 0.176 50 N C 1.527 176.925 175.510 -0.187 0.000 1.021 50 N CA 0.727 53.697 53.050 -0.132 0.000 0.888 50 N CB -0.173 38.175 38.487 -0.231 0.000 0.995 50 N HN 0.106 nan 8.380 nan 0.000 0.437 51 F N 2.164 121.952 119.950 -0.270 0.000 2.091 51 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 51 F C 2.502 178.199 175.800 -0.171 0.000 1.103 51 F CA 1.372 59.111 58.000 -0.435 0.000 1.228 51 F CB -0.564 37.934 39.000 -0.836 0.000 0.984 51 F HN 0.018 nan 8.300 nan 0.000 0.477 52 A N -0.028 122.920 122.820 0.214 0.000 1.883 52 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 52 A C 2.220 179.830 177.584 0.043 0.000 1.186 52 A CA 1.965 54.125 52.037 0.204 0.000 0.624 52 A CB -0.683 18.384 19.000 0.110 0.000 0.822 52 A HN 0.355 nan 8.150 nan 0.000 0.444 53 K N -1.871 118.515 120.400 -0.024 0.000 2.057 53 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 53 K C 2.011 178.563 176.600 -0.080 0.000 1.049 53 K CA 1.715 57.964 56.287 -0.064 0.000 0.931 53 K CB -0.419 32.035 32.500 -0.077 0.000 0.714 53 K HN 0.611 nan 8.250 nan 0.000 0.440 54 Y N 0.754 120.889 120.300 -0.276 0.000 2.097 54 Y HA -0.264 4.285 4.550 -0.002 0.000 0.282 54 Y C 1.865 177.581 175.900 -0.307 0.000 1.152 54 Y CA 1.621 59.491 58.100 -0.383 0.000 1.136 54 Y CB -0.280 37.775 38.460 -0.676 0.000 0.975 54 Y HN -0.085 nan 8.280 nan 0.000 0.498 55 F N -0.924 119.014 119.950 -0.020 0.000 2.259 55 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 55 F C 2.118 177.804 175.800 -0.190 0.000 1.088 55 F CA 0.839 58.781 58.000 -0.097 0.000 1.358 55 F CB -1.071 38.030 39.000 0.169 0.000 1.040 55 F HN 0.157 nan 8.300 nan 0.000 0.505 56 L N -0.486 120.720 121.223 -0.028 0.000 2.056 56 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 56 L C 2.660 179.300 176.870 -0.382 0.000 1.078 56 L CA 1.863 56.582 54.840 -0.201 0.000 0.749 56 L CB -1.036 40.899 42.059 -0.206 0.000 0.901 56 L HN 0.230 nan 8.230 nan 0.000 0.433 57 H N -0.864 117.992 119.070 -0.356 0.000 2.289 57 H HA -0.189 4.365 4.556 -0.002 0.000 0.296 57 H C 1.969 177.072 175.328 -0.375 0.000 1.091 57 H CA 2.066 57.915 56.048 -0.332 0.000 1.274 57 H CB 0.272 29.846 29.762 -0.313 0.000 1.364 57 H HN 0.373 nan 8.280 nan 0.000 0.490 58 Q N 0.464 119.937 119.800 -0.545 0.000 2.112 58 Q HA -0.137 4.202 4.340 -0.002 0.000 0.206 58 Q C 2.582 178.275 176.000 -0.512 0.000 0.987 58 Q CA 1.395 56.765 55.803 -0.722 0.000 0.858 58 Q CB -0.922 27.023 28.738 -1.322 0.000 0.905 58 Q HN 0.353 nan 8.270 nan 0.000 0.420 59 S N -0.233 115.282 115.700 -0.309 0.000 2.359 59 S HA -0.197 4.271 4.470 -0.002 0.000 0.224 59 S C 1.757 176.356 174.600 -0.002 0.000 1.035 59 S CA 1.395 59.578 58.200 -0.028 0.000 1.018 59 S CB -0.206 63.020 63.200 0.042 0.000 0.876 59 S HN 0.599 nan 8.310 nan 0.000 0.448 60 H N 0.187 119.168 119.070 -0.148 0.000 2.423 60 H HA 0.047 4.601 4.556 -0.002 0.000 0.297 60 H C 2.375 177.557 175.328 -0.243 0.000 1.075 60 H CA 1.258 57.214 56.048 -0.154 0.000 1.342 60 H CB 0.033 29.704 29.762 -0.150 0.000 1.395 60 H HN 0.536 nan 8.280 nan 0.000 0.530 61 E N 0.702 120.731 120.200 -0.285 0.000 2.051 61 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 61 E C 2.066 178.346 176.600 -0.534 0.000 0.991 61 E CA 0.783 56.915 56.400 -0.447 0.000 0.799 61 E CB 0.137 29.509 29.700 -0.547 0.000 0.748 61 E HN 0.465 nan 8.360 nan 0.000 0.449 62 E N 0.574 120.592 120.200 -0.304 0.000 2.118 62 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 62 E C 2.074 178.680 176.600 0.009 0.000 0.992 62 E CA 0.970 57.306 56.400 -0.108 0.000 0.804 62 E CB -0.205 29.565 29.700 0.117 0.000 0.741 62 E HN 0.092 nan 8.360 nan 0.000 0.458 63 R N 1.510 122.019 120.500 0.015 0.000 2.081 63 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 63 R C 2.071 178.398 176.300 0.044 0.000 1.131 63 R CA 1.855 57.986 56.100 0.052 0.000 0.960 63 R CB -0.322 30.009 30.300 0.052 0.000 0.856 63 R HN 0.093 nan 8.270 nan 0.000 0.436 64 E N -0.783 119.407 120.200 -0.016 0.000 2.077 64 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 64 E C 1.781 178.462 176.600 0.136 0.000 0.989 64 E CA 1.778 58.185 56.400 0.012 0.000 0.800 64 E CB -0.106 29.563 29.700 -0.051 0.000 0.746 64 E HN 0.637 nan 8.360 nan 0.000 0.452 65 H N -0.885 118.233 119.070 0.080 0.000 2.352 65 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 65 H C 2.061 177.558 175.328 0.281 0.000 1.097 65 H CA 0.573 56.737 56.048 0.193 0.000 1.311 65 H CB -0.014 29.910 29.762 0.270 0.000 1.377 65 H HN 0.248 nan 8.280 nan 0.000 0.504 66 A N 1.346 124.354 122.820 0.313 0.000 1.877 66 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 66 A C 2.117 179.805 177.584 0.174 0.000 1.186 66 A CA 1.794 53.962 52.037 0.219 0.000 0.620 66 A CB -0.374 18.718 19.000 0.155 0.000 0.822 66 A HN 0.468 nan 8.150 nan 0.000 0.443 67 E N -0.583 119.702 120.200 0.141 0.000 2.110 67 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 67 E C 2.075 178.750 176.600 0.124 0.000 0.988 67 E CA 1.352 57.812 56.400 0.100 0.000 0.804 67 E CB -0.131 29.607 29.700 0.062 0.000 0.745 67 E HN 0.659 nan 8.360 nan 0.000 0.458 68 K N 0.854 121.367 120.400 0.189 0.000 2.148 68 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 68 K C 2.024 178.807 176.600 0.304 0.000 1.050 68 K CA 0.643 57.067 56.287 0.229 0.000 0.942 68 K CB 0.087 32.724 32.500 0.228 0.000 0.724 68 K HN 0.084 nan 8.250 nan 0.000 0.446 69 L N 0.300 121.704 121.223 0.303 0.000 2.109 69 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 69 L C 2.473 179.370 176.870 0.045 0.000 1.086 69 L CA 0.896 55.834 54.840 0.164 0.000 0.760 69 L CB -0.200 41.940 42.059 0.134 0.000 0.910 69 L HN 0.220 nan 8.230 nan 0.000 0.437 70 M N -0.491 119.147 119.600 0.065 0.000 2.117 70 M HA -0.241 4.238 4.480 -0.002 0.000 0.262 70 M C 2.367 178.662 176.300 -0.008 0.000 1.065 70 M CA 1.689 57.001 55.300 0.021 0.000 1.114 70 M CB -0.371 32.245 32.600 0.026 0.000 1.361 70 M HN 0.104 nan 8.290 nan 0.000 0.408 71 K N 0.834 121.242 120.400 0.012 0.000 2.032 71 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 71 K C 2.044 178.608 176.600 -0.060 0.000 1.048 71 K CA 1.150 57.432 56.287 -0.008 0.000 0.927 71 K CB -0.242 32.275 32.500 0.029 0.000 0.712 71 K HN 0.272 nan 8.250 nan 0.000 0.441 72 L N 1.500 122.661 121.223 -0.105 0.000 2.013 72 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 72 L C 2.414 179.131 176.870 -0.256 0.000 1.073 72 L CA 2.011 56.679 54.840 -0.288 0.000 0.753 72 L CB -0.899 40.734 42.059 -0.710 0.000 0.890 72 L HN 0.374 nan 8.230 nan 0.000 0.432 73 Q N 0.526 120.230 119.800 -0.160 0.000 2.062 73 Q HA -0.246 4.093 4.340 -0.002 0.000 0.209 73 Q C 1.939 177.857 176.000 -0.136 0.000 0.996 73 Q CA 2.493 58.238 55.803 -0.096 0.000 0.859 73 Q CB -0.237 28.491 28.738 -0.016 0.000 0.920 73 Q HN 0.501 nan 8.270 nan 0.000 0.415 74 N N -0.318 118.316 118.700 -0.110 0.000 2.188 74 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 74 N C 1.634 177.064 175.510 -0.135 0.000 1.018 74 N CA 1.091 54.079 53.050 -0.104 0.000 0.858 74 N CB -0.188 38.254 38.487 -0.076 0.000 0.989 74 N HN 0.405 nan 8.380 nan 0.000 0.426 75 Q N 0.125 119.833 119.800 -0.154 0.000 2.112 75 Q HA -0.047 4.292 4.340 -0.002 0.000 0.206 75 Q C 1.336 177.180 176.000 -0.260 0.000 0.987 75 Q CA 1.162 56.861 55.803 -0.172 0.000 0.858 75 Q CB 0.095 28.744 28.738 -0.148 0.000 0.905 75 Q HN 0.198 nan 8.270 nan 0.000 0.420 76 R N -1.234 119.026 120.500 -0.401 0.000 2.297 76 R HA 0.069 4.408 4.340 -0.002 0.000 0.197 76 R C 1.118 177.176 176.300 -0.403 0.000 0.943 76 R CA 0.845 56.581 56.100 -0.606 0.000 1.038 76 R CB 0.442 29.919 30.300 -1.371 0.000 0.957 76 R HN 0.466 nan 8.270 nan 0.000 0.484 77 G N -0.006 108.658 108.800 -0.226 0.000 2.141 77 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.231 77 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.231 77 G C 0.508 175.419 174.900 0.018 0.000 0.984 77 G CA 0.028 45.078 45.100 -0.083 0.000 0.660 77 G HN 0.597 nan 8.290 nan 0.000 0.525 78 G N -0.931 107.898 108.800 0.048 0.000 2.588 78 G HA2 0.595 4.554 3.960 -0.002 0.000 0.281 78 G HA3 0.595 4.554 3.960 -0.002 0.000 0.281 78 G C -0.196 174.740 174.900 0.059 0.000 1.236 78 G CA -0.580 44.640 45.100 0.200 0.000 0.969 78 G HN 0.307 nan 8.290 nan 0.000 0.504 79 R N -0.457 120.076 120.500 0.055 0.000 2.513 79 R HA 0.336 4.675 4.340 -0.002 0.000 0.301 79 R C -0.492 175.693 176.300 -0.191 0.000 0.968 79 R CA -0.775 55.262 56.100 -0.104 0.000 0.872 79 R CB 1.561 31.803 30.300 -0.098 0.000 1.177 79 R HN 0.452 nan 8.270 nan 0.000 0.444 80 I N 3.712 124.112 120.570 -0.284 0.000 2.471 80 I HA 0.173 4.342 4.170 -0.002 0.000 0.286 80 I C -0.297 175.549 176.117 -0.452 0.000 1.079 80 I CA 0.284 61.453 61.300 -0.218 0.000 1.398 80 I CB 0.296 38.212 38.000 -0.139 0.000 1.403 80 I HN 0.276 nan 8.210 nan 0.000 0.530 81 F N 6.709 126.670 119.950 0.018 0.000 2.496 81 F HA 0.457 4.983 4.527 -0.001 0.000 0.341 81 F C -0.140 175.670 175.800 0.016 0.000 1.134 81 F CA -0.459 57.549 58.000 0.014 0.000 0.968 81 F CB 1.109 40.115 39.000 0.010 0.000 1.205 81 F HN 0.160 nan 8.300 nan 0.000 0.436 82 L N 4.093 125.410 121.223 0.157 0.000 2.375 82 L HA 0.468 4.807 4.340 -0.002 0.000 0.271 82 L C -0.140 176.794 176.870 0.106 0.000 1.107 82 L CA -0.718 54.183 54.840 0.102 0.000 0.806 82 L CB 0.937 43.031 42.059 0.058 0.000 1.146 82 L HN 0.459 nan 8.230 nan 0.000 0.447 83 Q N 0.647 120.496 119.800 0.081 0.000 2.416 83 Q HA 0.327 4.666 4.340 -0.002 0.000 0.279 83 Q C -1.233 174.802 176.000 0.058 0.000 1.101 83 Q CA -1.001 54.841 55.803 0.066 0.000 0.830 83 Q CB 1.668 30.440 28.738 0.056 0.000 1.402 83 Q HN 0.439 nan 8.270 nan 0.000 0.445 84 D N 1.018 121.449 120.400 0.052 0.000 2.548 84 D HA 0.010 4.649 4.640 -0.002 0.000 0.231 84 D C -0.039 176.307 176.300 0.077 0.000 1.142 84 D CA 0.767 54.800 54.000 0.056 0.000 0.866 84 D CB 0.408 41.243 40.800 0.057 0.000 1.190 84 D HN 0.282 nan 8.370 nan 0.000 0.469 85 I N 2.790 123.408 120.570 0.080 0.000 2.312 85 I HA 0.019 4.188 4.170 -0.002 0.000 0.291 85 I C 0.658 176.934 176.117 0.265 0.000 1.031 85 I CA -0.739 60.648 61.300 0.146 0.000 1.293 85 I CB 0.630 38.650 38.000 0.034 0.000 1.403 85 I HN -0.051 nan 8.210 nan 0.000 0.484 86 Q N 6.227 126.233 119.800 0.344 0.000 2.332 86 Q HA 0.134 4.473 4.340 -0.002 0.000 0.263 86 Q C -0.067 176.234 176.000 0.502 0.000 0.979 86 Q CA -0.294 55.706 55.803 0.329 0.000 0.885 86 Q CB 1.102 29.946 28.738 0.176 0.000 1.218 86 Q HN 0.579 nan 8.270 nan 0.000 0.405 87 K N 2.040 122.645 120.400 0.341 0.000 2.380 87 K HA 0.280 4.599 4.320 -0.002 0.000 0.267 87 K C -2.263 174.416 176.600 0.132 0.000 0.990 87 K CA -1.184 55.201 56.287 0.163 0.000 0.946 87 K CB -0.324 32.221 32.500 0.075 0.000 0.937 87 K HN 0.165 nan 8.250 nan 0.000 0.491 88 P HA 0.034 nan 4.420 nan 0.000 0.273 88 P C -0.255 177.068 177.300 0.037 0.000 1.250 88 P CA -0.363 62.761 63.100 0.040 0.000 0.793 88 P CB 0.454 32.164 31.700 0.016 0.000 1.011 89 D N -0.759 119.683 120.400 0.070 0.000 2.144 89 D HA -0.065 4.574 4.640 -0.002 0.000 0.199 89 D C 0.264 176.397 176.300 -0.278 0.000 0.984 89 D CA 1.256 55.223 54.000 -0.056 0.000 0.834 89 D CB -0.232 40.568 40.800 0.000 0.000 0.955 89 D HN 0.296 nan 8.370 nan 0.000 0.465 90 C N 0.372 119.308 119.300 -0.606 0.000 2.529 90 C HA 0.344 4.803 4.460 -0.002 0.000 0.329 90 C C 1.235 175.718 174.990 -0.844 0.000 1.194 90 C CA -0.950 57.517 59.018 -0.918 0.000 1.779 90 C CB 2.133 28.961 27.740 -1.520 0.000 2.322 90 C HN 0.225 nan 8.230 nan 0.000 0.500 91 D N -0.080 119.948 120.400 -0.621 0.000 2.380 91 D HA 0.038 4.677 4.640 -0.002 0.000 0.212 91 D C -0.097 175.944 176.300 -0.432 0.000 1.021 91 D CA 0.998 54.765 54.000 -0.390 0.000 0.884 91 D CB 0.233 40.913 40.800 -0.200 0.000 1.001 91 D HN 0.617 nan 8.370 nan 0.000 0.506 92 D N -0.578 119.460 120.400 -0.604 0.000 2.481 92 D HA 0.082 4.721 4.640 -0.002 0.000 0.246 92 D C -0.359 175.401 176.300 -0.900 0.000 1.109 92 D CA -0.627 53.069 54.000 -0.507 0.000 0.845 92 D CB 0.758 41.426 40.800 -0.220 0.000 1.160 92 D HN -0.057 nan 8.370 nan 0.000 0.534 93 W N 3.177 123.704 121.300 -1.288 0.000 3.316 93 W HA 0.174 4.833 4.660 -0.001 0.000 0.327 93 W C 1.695 177.781 176.519 -0.723 0.000 1.232 93 W CA -0.237 56.535 57.345 -0.956 0.000 1.805 93 W CB 0.276 29.204 29.460 -0.887 0.000 1.090 93 W HN 0.694 nan 8.180 nan 0.000 0.654 94 E N -0.088 119.812 120.200 -0.500 0.000 4.625 94 E HA -0.324 4.025 4.350 -0.002 0.000 0.165 94 E C 0.306 176.985 176.600 0.130 0.000 1.173 94 E CA 1.915 58.277 56.400 -0.064 0.000 2.452 94 E CB -1.489 28.179 29.700 -0.054 0.000 1.745 94 E HN 0.154 nan 8.360 nan 0.000 0.486 95 S N -2.519 113.281 115.700 0.167 0.000 2.615 95 S HA 0.585 5.054 4.470 -0.002 0.000 0.268 95 S C 0.879 175.703 174.600 0.372 0.000 1.146 95 S CA -0.199 58.153 58.200 0.253 0.000 0.818 95 S CB 0.950 64.227 63.200 0.129 0.000 1.111 95 S HN 0.532 nan 8.310 nan 0.000 0.465 96 G N 0.299 109.188 108.800 0.149 0.000 2.418 96 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.217 96 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.217 96 G C 1.174 176.175 174.900 0.170 0.000 1.158 96 G CA 1.097 46.046 45.100 -0.253 0.000 0.771 96 G HN 0.767 nan 8.290 nan 0.000 0.545 97 L N 1.224 122.505 121.223 0.098 0.000 2.027 97 L HA 0.028 4.367 4.340 -0.002 0.000 0.206 97 L C 2.296 179.252 176.870 0.142 0.000 1.074 97 L CA 2.443 57.339 54.840 0.095 0.000 0.745 97 L CB -0.891 41.188 42.059 0.034 0.000 0.898 97 L HN 0.280 nan 8.230 nan 0.000 0.433 98 N N -0.256 118.531 118.700 0.144 0.000 2.120 98 N HA -0.177 4.562 4.740 -0.002 0.000 0.188 98 N C 1.815 177.437 175.510 0.186 0.000 1.024 98 N CA 1.667 54.801 53.050 0.140 0.000 0.852 98 N CB -0.274 38.278 38.487 0.108 0.000 1.003 98 N HN 0.501 nan 8.380 nan 0.000 0.424 99 A N 0.424 123.398 122.820 0.256 0.000 1.902 99 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 99 A C 2.191 179.895 177.584 0.200 0.000 1.181 99 A CA 1.434 53.572 52.037 0.170 0.000 0.623 99 A CB -0.499 18.704 19.000 0.340 0.000 0.818 99 A HN 0.329 nan 8.150 nan 0.000 0.443 100 M N -0.630 119.199 119.600 0.381 0.000 2.175 100 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 100 M C 1.907 178.360 176.300 0.254 0.000 1.063 100 M CA 1.407 56.945 55.300 0.397 0.000 1.119 100 M CB -1.273 31.521 32.600 0.322 0.000 1.377 100 M HN 0.538 nan 8.290 nan 0.000 0.415 101 E N -0.363 119.948 120.200 0.185 0.000 2.077 101 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 101 E C 2.164 178.857 176.600 0.155 0.000 0.989 101 E CA 1.382 57.870 56.400 0.147 0.000 0.800 101 E CB -0.036 29.728 29.700 0.106 0.000 0.746 101 E HN 0.486 nan 8.360 nan 0.000 0.452 102 C N 0.487 119.867 119.300 0.135 0.000 2.440 102 C HA -0.034 4.425 4.460 -0.002 0.000 0.278 102 C C 2.857 177.901 174.990 0.090 0.000 1.295 102 C CA 0.648 59.741 59.018 0.125 0.000 1.738 102 C CB -0.891 26.938 27.740 0.148 0.000 1.987 102 C HN 0.515 nan 8.230 nan 0.000 0.492 103 A N 0.518 123.372 122.820 0.057 0.000 1.883 103 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 103 A C 2.044 179.755 177.584 0.212 0.000 1.186 103 A CA 1.878 53.996 52.037 0.134 0.000 0.624 103 A CB -0.791 18.473 19.000 0.440 0.000 0.822 103 A HN 0.484 nan 8.150 nan 0.000 0.444 104 L N -0.602 120.757 121.223 0.226 0.000 1.990 104 L HA -0.232 4.107 4.340 -0.002 0.000 0.213 104 L C 2.348 179.320 176.870 0.171 0.000 1.072 104 L CA 3.037 57.991 54.840 0.190 0.000 0.755 104 L CB -1.100 41.060 42.059 0.168 0.000 0.889 104 L HN 0.638 nan 8.230 nan 0.000 0.432 105 H N -1.140 117.985 119.070 0.091 0.000 2.319 105 H HA -0.229 4.326 4.556 -0.002 0.000 0.297 105 H C 2.038 177.414 175.328 0.080 0.000 1.097 105 H CA 2.494 58.589 56.048 0.079 0.000 1.285 105 H CB -0.280 29.527 29.762 0.076 0.000 1.368 105 H HN 0.391 nan 8.280 nan 0.000 0.495 106 L N 0.244 121.533 121.223 0.110 0.000 2.027 106 L HA -0.101 4.238 4.340 -0.002 0.000 0.206 106 L C 1.575 178.473 176.870 0.047 0.000 1.074 106 L CA 2.150 57.019 54.840 0.048 0.000 0.745 106 L CB -0.598 41.449 42.059 -0.019 0.000 0.898 106 L HN 0.211 nan 8.230 nan 0.000 0.433 107 D N -0.219 120.240 120.400 0.099 0.000 2.178 107 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 107 D C 2.129 178.473 176.300 0.074 0.000 0.980 107 D CA 1.250 55.328 54.000 0.130 0.000 0.842 107 D CB -0.013 40.896 40.800 0.181 0.000 0.948 107 D HN 0.418 nan 8.370 nan 0.000 0.472 108 K N 0.135 120.549 120.400 0.024 0.000 2.103 108 K HA -0.055 4.264 4.320 -0.002 0.000 0.204 108 K C 1.883 178.461 176.600 -0.038 0.000 1.052 108 K CA 0.554 56.836 56.287 -0.008 0.000 0.945 108 K CB -0.068 32.418 32.500 -0.024 0.000 0.722 108 K HN 0.132 nan 8.250 nan 0.000 0.443 109 N N 1.148 119.792 118.700 -0.092 0.000 2.120 109 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 109 N C 1.723 177.239 175.510 0.010 0.000 1.024 109 N CA 1.163 54.169 53.050 -0.073 0.000 0.852 109 N CB 0.140 38.558 38.487 -0.114 0.000 1.003 109 N HN -0.070 nan 8.380 nan 0.000 0.424 110 V N 1.654 121.600 119.914 0.053 0.000 2.358 110 V HA -0.172 3.947 4.120 -0.002 0.000 0.246 110 V C 2.337 178.481 176.094 0.083 0.000 1.047 110 V CA 1.617 63.974 62.300 0.095 0.000 1.035 110 V CB -0.923 30.991 31.823 0.152 0.000 0.658 110 V HN 0.402 nan 8.190 nan 0.000 0.452 111 N N 0.283 119.027 118.700 0.073 0.000 2.069 111 N HA -0.244 4.494 4.740 -0.002 0.000 0.191 111 N C 1.957 177.492 175.510 0.041 0.000 1.031 111 N CA 2.008 55.095 53.050 0.062 0.000 0.852 111 N CB -0.283 38.234 38.487 0.050 0.000 1.018 111 N HN 0.589 nan 8.380 nan 0.000 0.423 112 Q N -0.493 119.322 119.800 0.025 0.000 2.135 112 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 112 Q C 1.980 177.995 176.000 0.024 0.000 0.981 112 Q CA 1.662 57.476 55.803 0.017 0.000 0.856 112 Q CB -0.293 28.447 28.738 0.003 0.000 0.902 112 Q HN 0.381 nan 8.270 nan 0.000 0.425 113 S N -0.247 115.471 115.700 0.030 0.000 2.355 113 S HA -0.090 4.379 4.470 -0.002 0.000 0.222 113 S C 1.931 176.552 174.600 0.035 0.000 1.031 113 S CA 0.839 59.057 58.200 0.030 0.000 0.993 113 S CB -0.269 62.952 63.200 0.035 0.000 0.859 113 S HN 0.459 nan 8.310 nan 0.000 0.453 114 L N 1.161 122.410 121.223 0.044 0.000 2.013 114 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 114 L C 2.474 179.388 176.870 0.073 0.000 1.073 114 L CA 1.480 56.350 54.840 0.049 0.000 0.753 114 L CB -0.633 41.467 42.059 0.069 0.000 0.890 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 L N -0.753 120.504 121.223 0.057 0.000 2.083 115 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 115 L C 2.486 179.402 176.870 0.076 0.000 1.083 115 L CA 1.341 56.214 54.840 0.056 0.000 0.752 115 L CB -0.535 41.537 42.059 0.021 0.000 0.899 115 L HN 0.299 nan 8.230 nan 0.000 0.433 116 E N -0.033 120.198 120.200 0.052 0.000 2.150 116 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 116 E C 2.331 178.958 176.600 0.045 0.000 0.985 116 E CA 0.732 57.156 56.400 0.041 0.000 0.814 116 E CB -0.020 29.693 29.700 0.022 0.000 0.752 116 E HN 0.433 nan 8.360 nan 0.000 0.466 117 L N 0.691 121.945 121.223 0.052 0.000 2.056 117 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 117 L C 2.673 179.577 176.870 0.057 0.000 1.078 117 L CA 1.170 56.034 54.840 0.040 0.000 0.749 117 L CB -0.245 41.834 42.059 0.033 0.000 0.901 117 L HN 0.324 nan 8.230 nan 0.000 0.433 118 H N 0.437 119.518 119.070 0.018 0.000 2.389 118 H HA -0.209 4.346 4.556 -0.002 0.000 0.299 118 H C 2.170 177.507 175.328 0.014 0.000 1.081 118 H CA 1.768 57.831 56.048 0.026 0.000 1.345 118 H CB 0.284 30.062 29.762 0.028 0.000 1.393 118 H HN 0.291 nan 8.280 nan 0.000 0.520 119 K N 0.305 120.801 120.400 0.161 0.000 2.026 119 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 119 K C 2.379 178.987 176.600 0.013 0.000 1.048 119 K CA 1.292 57.636 56.287 0.094 0.000 0.929 119 K CB -0.211 32.326 32.500 0.062 0.000 0.713 119 K HN 0.192 nan 8.250 nan 0.000 0.439 120 L N 1.191 122.408 121.223 -0.010 0.000 2.042 120 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 120 L C 2.231 179.052 176.870 -0.081 0.000 1.076 120 L CA 2.227 57.034 54.840 -0.054 0.000 0.749 120 L CB -0.728 41.300 42.059 -0.053 0.000 0.893 120 L HN 0.258 nan 8.230 nan 0.000 0.432 121 A N -1.720 121.045 122.820 -0.091 0.000 1.933 121 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 121 A C 2.257 179.775 177.584 -0.110 0.000 1.175 121 A CA 2.150 54.123 52.037 -0.107 0.000 0.628 121 A CB -1.184 17.725 19.000 -0.151 0.000 0.814 121 A HN 0.526 nan 8.150 nan 0.000 0.444 122 T N 0.366 114.843 114.554 -0.128 0.000 2.708 122 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 122 T C 1.462 176.140 174.700 -0.036 0.000 1.037 122 T CA 1.654 63.717 62.100 -0.061 0.000 1.146 122 T CB -0.444 68.429 68.868 0.009 0.000 0.865 122 T HN 0.458 nan 8.240 nan 0.000 0.435 123 D N 0.774 121.147 120.400 -0.045 0.000 2.218 123 D HA -0.035 4.604 4.640 -0.002 0.000 0.204 123 D C 1.840 178.093 176.300 -0.079 0.000 0.976 123 D CA 0.852 54.819 54.000 -0.055 0.000 0.853 123 D CB -0.030 40.729 40.800 -0.068 0.000 0.939 123 D HN 0.202 nan 8.370 nan 0.000 0.481 124 K N 0.719 121.063 120.400 -0.094 0.000 2.387 124 K HA 0.089 4.408 4.320 -0.002 0.000 0.198 124 K C -0.121 176.465 176.600 -0.023 0.000 1.022 124 K CA -0.216 56.014 56.287 -0.096 0.000 1.128 124 K CB -0.085 32.327 32.500 -0.146 0.000 0.853 124 K HN 0.070 nan 8.250 nan 0.000 0.523 125 N N 2.773 121.463 118.700 -0.017 0.000 2.688 125 N HA -0.204 4.535 4.740 -0.002 0.000 0.258 125 N C -0.744 174.784 175.510 0.029 0.000 1.016 125 N CA 0.740 53.794 53.050 0.007 0.000 0.747 125 N CB -0.807 37.689 38.487 0.015 0.000 0.895 125 N HN 0.256 nan 8.380 nan 0.000 0.543 126 D N 0.379 120.795 120.400 0.025 0.000 2.460 126 D HA 0.217 4.856 4.640 -0.002 0.000 0.268 126 D C -1.320 175.015 176.300 0.059 0.000 1.153 126 D CA -1.916 52.127 54.000 0.071 0.000 0.929 126 D CB 0.974 41.832 40.800 0.097 0.000 1.015 126 D HN 0.135 nan 8.370 nan 0.000 0.502 127 P HA -0.148 nan 4.420 nan 0.000 0.221 127 P C 1.414 178.767 177.300 0.089 0.000 1.150 127 P CA 0.741 63.876 63.100 0.059 0.000 0.800 127 P CB 0.205 31.943 31.700 0.064 0.000 0.787 128 H N 0.396 119.499 119.070 0.055 0.000 2.353 128 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 128 H C 1.790 177.188 175.328 0.117 0.000 1.090 128 H CA 1.197 57.291 56.048 0.077 0.000 1.327 128 H CB -0.470 29.320 29.762 0.047 0.000 1.383 128 H HN -0.049 nan 8.280 nan 0.000 0.508 129 L N 0.827 122.106 121.223 0.093 0.000 2.056 129 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 129 L C 2.845 179.739 176.870 0.040 0.000 1.078 129 L CA 1.321 56.202 54.840 0.068 0.000 0.749 129 L CB -1.165 40.972 42.059 0.131 0.000 0.901 129 L HN 0.345 nan 8.230 nan 0.000 0.433 130 C N -0.275 118.987 119.300 -0.062 0.000 2.398 130 C HA -0.200 4.259 4.460 -0.002 0.000 0.276 130 C C 2.528 177.556 174.990 0.064 0.000 1.222 130 C CA 1.347 60.250 59.018 -0.192 0.000 1.746 130 C CB -1.040 26.558 27.740 -0.237 0.000 2.039 130 C HN 0.683 nan 8.230 nan 0.000 0.470 131 D N -0.792 119.637 120.400 0.048 0.000 2.149 131 D HA -0.124 4.514 4.640 -0.002 0.000 0.201 131 D C 1.849 178.177 176.300 0.046 0.000 0.972 131 D CA 0.741 54.770 54.000 0.047 0.000 0.835 131 D CB -0.288 40.521 40.800 0.014 0.000 0.966 131 D HN 0.464 nan 8.370 nan 0.000 0.476 132 F N 0.959 120.851 119.950 -0.097 0.000 2.065 132 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 132 F C 1.920 177.847 175.800 0.212 0.000 1.112 132 F CA 1.680 59.709 58.000 0.049 0.000 1.212 132 F CB -0.359 38.602 39.000 -0.066 0.000 0.975 132 F HN -0.008 nan 8.300 nan 0.000 0.476 133 I N 0.398 121.151 120.570 0.305 0.000 2.226 133 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 133 I C 2.268 178.482 176.117 0.162 0.000 1.100 133 I CA 1.857 63.311 61.300 0.258 0.000 1.374 133 I CB -0.623 37.549 38.000 0.286 0.000 1.057 133 I HN 0.226 nan 8.210 nan 0.000 0.413 134 E N 0.022 120.302 120.200 0.133 0.000 2.106 134 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 134 E C 2.136 178.682 176.600 -0.091 0.000 0.984 134 E CA 1.716 58.135 56.400 0.032 0.000 0.806 134 E CB -0.109 29.619 29.700 0.047 0.000 0.750 134 E HN 0.443 nan 8.360 nan 0.000 0.458 135 T N -0.223 114.210 114.554 -0.202 0.000 2.851 135 T HA -0.060 4.289 4.350 -0.002 0.000 0.262 135 T C 1.409 175.769 174.700 -0.566 0.000 1.043 135 T CA 0.917 62.762 62.100 -0.426 0.000 1.140 135 T CB -0.052 68.438 68.868 -0.631 0.000 0.872 135 T HN 0.272 nan 8.240 nan 0.000 0.446 136 H N -1.465 117.405 119.070 -0.333 0.000 2.639 136 H HA 0.229 4.784 4.556 -0.002 0.000 0.267 136 H C 1.181 176.078 175.328 -0.717 0.000 0.958 136 H CA 0.584 56.301 56.048 -0.552 0.000 1.221 136 H CB 0.432 29.709 29.762 -0.808 0.000 1.446 136 H HN 0.396 nan 8.280 nan 0.000 0.512 137 Y N 0.094 120.270 120.300 -0.207 0.000 2.594 137 Y HA 0.126 4.675 4.550 -0.001 0.000 0.283 137 Y C 2.515 178.350 175.900 -0.108 0.000 1.140 137 Y CA -0.003 57.987 58.100 -0.183 0.000 1.261 137 Y CB 0.066 38.450 38.460 -0.127 0.000 1.358 137 Y HN -0.104 nan 8.280 nan 0.000 0.513 138 L N 0.022 121.278 121.223 0.056 0.000 2.027 138 L HA -0.193 4.146 4.340 -0.002 0.000 0.206 138 L C 2.004 178.865 176.870 -0.014 0.000 1.074 138 L CA 1.795 56.648 54.840 0.021 0.000 0.745 138 L CB -0.465 41.587 42.059 -0.011 0.000 0.898 138 L HN 0.236 nan 8.230 nan 0.000 0.433 139 N N -0.306 118.367 118.700 -0.045 0.000 2.270 139 N HA -0.163 4.576 4.740 -0.002 0.000 0.181 139 N C 1.779 177.267 175.510 -0.037 0.000 1.016 139 N CA 0.842 53.865 53.050 -0.044 0.000 0.870 139 N CB 0.124 38.577 38.487 -0.057 0.000 0.979 139 N HN 0.116 nan 8.380 nan 0.000 0.431 140 E N 0.225 120.390 120.200 -0.057 0.000 2.110 140 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 140 E C 1.732 178.341 176.600 0.014 0.000 0.988 140 E CA 0.812 57.190 56.400 -0.037 0.000 0.804 140 E CB -0.280 29.365 29.700 -0.091 0.000 0.745 140 E HN 0.467 nan 8.360 nan 0.000 0.458 141 Q N 0.381 120.195 119.800 0.023 0.000 2.083 141 Q HA -0.045 4.294 4.340 -0.002 0.000 0.198 141 Q C 2.203 178.233 176.000 0.050 0.000 0.969 141 Q CA 0.855 56.697 55.803 0.065 0.000 0.838 141 Q CB -0.193 28.595 28.738 0.085 0.000 0.900 141 Q HN 0.072 nan 8.270 nan 0.000 0.436 142 V N 0.885 120.814 119.914 0.025 0.000 2.392 142 V HA -0.300 3.819 4.120 -0.002 0.000 0.249 142 V C 2.058 178.159 176.094 0.013 0.000 1.059 142 V CA 2.089 64.399 62.300 0.015 0.000 1.051 142 V CB -0.413 31.410 31.823 -0.000 0.000 0.658 142 V HN 0.371 nan 8.190 nan 0.000 0.455 143 K N -0.105 120.300 120.400 0.008 0.000 2.057 143 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 143 K C 2.323 178.930 176.600 0.012 0.000 1.050 143 K CA 1.356 57.645 56.287 0.002 0.000 0.935 143 K CB -0.386 32.112 32.500 -0.003 0.000 0.715 143 K HN 0.475 nan 8.250 nan 0.000 0.439 144 A N 1.596 124.437 122.820 0.036 0.000 1.877 144 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 144 A C 2.132 179.755 177.584 0.064 0.000 1.186 144 A CA 1.367 53.440 52.037 0.059 0.000 0.620 144 A CB -0.601 18.455 19.000 0.094 0.000 0.822 144 A HN 0.171 nan 8.150 nan 0.000 0.443 145 I N -0.692 119.915 120.570 0.063 0.000 2.315 145 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 145 I C 2.490 178.626 176.117 0.031 0.000 1.117 145 I CA 1.742 63.080 61.300 0.063 0.000 1.404 145 I CB -0.138 37.896 38.000 0.057 0.000 1.071 145 I HN 0.267 nan 8.210 nan 0.000 0.419 146 K N 1.489 121.895 120.400 0.010 0.000 2.057 146 K HA -0.231 4.087 4.320 -0.002 0.000 0.206 146 K C 1.949 178.517 176.600 -0.053 0.000 1.050 146 K CA 1.714 57.994 56.287 -0.012 0.000 0.935 146 K CB -0.275 32.217 32.500 -0.013 0.000 0.715 146 K HN 0.333 nan 8.250 nan 0.000 0.439 147 E N 0.032 120.183 120.200 -0.083 0.000 2.058 147 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 147 E C 1.968 178.355 176.600 -0.355 0.000 0.997 147 E CA 1.447 57.709 56.400 -0.230 0.000 0.801 147 E CB -0.159 29.438 29.700 -0.171 0.000 0.746 147 E HN 0.344 nan 8.360 nan 0.000 0.450 148 L N 0.077 121.239 121.223 -0.100 0.000 2.083 148 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 148 L C 2.605 179.502 176.870 0.046 0.000 1.083 148 L CA 1.122 55.984 54.840 0.037 0.000 0.752 148 L CB -0.597 41.568 42.059 0.176 0.000 0.899 148 L HN 0.330 nan 8.230 nan 0.000 0.433 149 G N -0.363 108.451 108.800 0.024 0.000 2.421 149 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.216 149 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.216 149 G C 1.116 176.032 174.900 0.027 0.000 1.171 149 G CA 0.863 45.984 45.100 0.035 0.000 0.775 149 G HN 0.289 nan 8.290 nan 0.000 0.543 150 D N 0.240 120.631 120.400 -0.015 0.000 2.116 150 D HA -0.108 4.531 4.640 -0.002 0.000 0.193 150 D C 2.235 178.618 176.300 0.138 0.000 0.998 150 D CA 1.050 55.063 54.000 0.022 0.000 0.836 150 D CB -0.408 40.371 40.800 -0.035 0.000 0.951 150 D HN 0.285 nan 8.370 nan 0.000 0.449 151 H N 0.222 119.332 119.070 0.067 0.000 2.293 151 H HA -0.039 4.515 4.556 -0.002 0.000 0.300 151 H C 2.505 177.766 175.328 -0.112 0.000 1.082 151 H CA 0.612 56.697 56.048 0.062 0.000 1.308 151 H CB -0.787 28.992 29.762 0.029 0.000 1.375 151 H HN -0.006 nan 8.280 nan 0.000 0.495 152 V N 0.617 120.585 119.914 0.090 0.000 2.282 152 V HA -0.313 3.806 4.120 -0.002 0.000 0.249 152 V C 2.477 178.571 176.094 0.001 0.000 1.057 152 V CA 2.435 64.751 62.300 0.025 0.000 1.032 152 V CB -0.962 30.902 31.823 0.067 0.000 0.645 152 V HN 0.485 nan 8.190 nan 0.000 0.447 153 T N 0.086 114.659 114.554 0.032 0.000 2.652 153 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 153 T C 1.862 176.578 174.700 0.025 0.000 1.039 153 T CA 1.824 63.943 62.100 0.031 0.000 1.153 153 T CB -0.428 68.466 68.868 0.044 0.000 0.863 153 T HN 0.466 nan 8.240 nan 0.000 0.428 154 N N 0.984 119.715 118.700 0.051 0.000 2.120 154 N HA 0.004 4.743 4.740 -0.002 0.000 0.188 154 N C 1.989 177.481 175.510 -0.030 0.000 1.024 154 N CA 0.934 54.032 53.050 0.079 0.000 0.852 154 N CB -0.398 38.255 38.487 0.275 0.000 1.003 154 N HN 0.329 nan 8.380 nan 0.000 0.424 155 L N 1.050 122.134 121.223 -0.232 0.000 2.042 155 L HA -0.149 4.189 4.340 -0.002 0.000 0.210 155 L C 2.636 179.456 176.870 -0.082 0.000 1.076 155 L CA 1.178 55.860 54.840 -0.263 0.000 0.749 155 L CB -0.236 41.596 42.059 -0.379 0.000 0.893 155 L HN 0.121 nan 8.230 nan 0.000 0.432 156 R N -0.112 120.360 120.500 -0.047 0.000 2.066 156 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 156 R C 2.334 178.638 176.300 0.007 0.000 1.131 156 R CA 1.251 57.345 56.100 -0.009 0.000 0.955 156 R CB -0.175 30.127 30.300 0.003 0.000 0.851 156 R HN 0.304 nan 8.270 nan 0.000 0.432 157 K N 0.170 120.578 120.400 0.014 0.000 2.147 157 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 157 K C 1.957 178.577 176.600 0.034 0.000 1.049 157 K CA 1.330 57.633 56.287 0.026 0.000 0.936 157 K CB -0.061 32.460 32.500 0.034 0.000 0.722 157 K HN 0.204 nan 8.250 nan 0.000 0.446 158 M N -0.744 118.880 119.600 0.039 0.000 2.557 158 M HA -0.010 4.469 4.480 -0.002 0.000 0.259 158 M C 0.936 177.265 176.300 0.047 0.000 1.086 158 M CA 1.035 56.369 55.300 0.057 0.000 1.096 158 M CB 0.463 33.116 32.600 0.089 0.000 1.424 158 M HN 0.436 nan 8.290 nan 0.000 0.488 159 G N 0.218 109.037 108.800 0.032 0.000 2.138 159 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.193 159 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.193 159 G C 0.107 175.023 174.900 0.027 0.000 0.998 159 G CA -0.177 44.940 45.100 0.029 0.000 0.668 159 G HN 0.675 nan 8.290 nan 0.000 0.516 160 A N 0.541 123.372 122.820 0.019 0.000 2.366 160 A HA 0.718 5.037 4.320 -0.002 0.000 0.249 160 A C -0.082 177.511 177.584 0.015 0.000 1.084 160 A CA -0.263 51.784 52.037 0.016 0.000 0.794 160 A CB 0.604 19.600 19.000 -0.006 0.000 1.034 160 A HN 0.161 nan 8.150 nan 0.000 0.491 161 P HA 0.025 nan 4.420 nan 0.000 0.245 161 P C 0.625 177.945 177.300 0.033 0.000 1.203 161 P CA 0.433 63.551 63.100 0.030 0.000 0.792 161 P CB 0.369 32.091 31.700 0.037 0.000 0.997 162 E N 0.698 120.915 120.200 0.028 0.000 2.077 162 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 162 E C 0.936 177.554 176.600 0.030 0.000 0.989 162 E CA 0.880 57.296 56.400 0.026 0.000 0.800 162 E CB -0.833 28.880 29.700 0.022 0.000 0.746 162 E HN 0.142 nan 8.360 nan 0.000 0.452 163 S N 0.631 116.352 115.700 0.035 0.000 2.423 163 S HA 0.247 4.716 4.470 -0.002 0.000 0.302 163 S C 1.146 175.780 174.600 0.057 0.000 1.143 163 S CA 0.040 58.266 58.200 0.043 0.000 1.080 163 S CB 0.615 63.844 63.200 0.049 0.000 1.081 163 S HN 0.254 nan 8.310 nan 0.000 0.522 164 G N 4.906 113.738 108.800 0.052 0.000 2.443 164 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.219 164 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.219 164 G C 1.226 176.188 174.900 0.104 0.000 1.131 164 G CA 0.460 45.602 45.100 0.070 0.000 0.775 164 G HN 0.656 nan 8.290 nan 0.000 0.547 165 L N 1.583 122.852 121.223 0.078 0.000 2.013 165 L HA -0.058 4.281 4.340 -0.002 0.000 0.212 165 L C 3.097 180.073 176.870 0.176 0.000 1.073 165 L CA 2.206 57.109 54.840 0.105 0.000 0.753 165 L CB -0.917 41.178 42.059 0.061 0.000 0.890 165 L HN 0.259 nan 8.230 nan 0.000 0.432 166 A N -0.926 121.977 122.820 0.139 0.000 1.865 166 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 166 A C 2.122 179.830 177.584 0.206 0.000 1.191 166 A CA 1.885 54.015 52.037 0.155 0.000 0.623 166 A CB -0.679 18.381 19.000 0.101 0.000 0.826 166 A HN 0.619 nan 8.150 nan 0.000 0.444 167 E N -1.671 118.633 120.200 0.174 0.000 2.110 167 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 167 E C 1.904 178.676 176.600 0.286 0.000 0.988 167 E CA 1.487 58.010 56.400 0.205 0.000 0.804 167 E CB -0.367 29.366 29.700 0.055 0.000 0.745 167 E HN 0.814 nan 8.360 nan 0.000 0.458 168 Y N 1.613 121.987 120.300 0.124 0.000 2.145 168 Y HA -0.208 4.341 4.550 -0.002 0.000 0.286 168 Y C 2.056 177.997 175.900 0.068 0.000 1.145 168 Y CA 1.474 59.628 58.100 0.089 0.000 1.148 168 Y CB -0.154 38.333 38.460 0.045 0.000 0.981 168 Y HN -0.079 nan 8.280 nan 0.000 0.507 169 L N -1.416 119.948 121.223 0.235 0.000 2.109 169 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 169 L C 2.263 179.151 176.870 0.030 0.000 1.086 169 L CA 1.099 55.999 54.840 0.100 0.000 0.760 169 L CB -0.660 41.559 42.059 0.267 0.000 0.910 169 L HN 0.265 nan 8.230 nan 0.000 0.437 170 F N 1.232 121.185 119.950 0.005 0.000 2.102 170 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 170 F C 2.461 178.134 175.800 -0.212 0.000 1.105 170 F CA 2.007 59.970 58.000 -0.061 0.000 1.239 170 F CB -0.285 38.713 39.000 -0.004 0.000 0.991 170 F HN 0.184 nan 8.300 nan 0.000 0.474 171 D N 0.313 120.718 120.400 0.009 0.000 2.116 171 D HA -0.223 4.416 4.640 -0.002 0.000 0.193 171 D C 1.936 178.007 176.300 -0.383 0.000 0.998 171 D CA 1.437 55.319 54.000 -0.197 0.000 0.836 171 D CB 0.020 40.860 40.800 0.068 0.000 0.951 171 D HN 0.233 nan 8.370 nan 0.000 0.449 172 K N -0.177 119.952 120.400 -0.451 0.000 2.001 172 K HA -0.103 4.216 4.320 -0.002 0.000 0.208 172 K C 2.215 178.546 176.600 -0.448 0.000 1.048 172 K CA 1.045 57.021 56.287 -0.519 0.000 0.932 172 K CB -0.675 31.396 32.500 -0.715 0.000 0.715 172 K HN 0.438 nan 8.250 nan 0.000 0.437 173 H N -0.351 118.538 119.070 -0.301 0.000 2.520 173 H HA 0.126 4.681 4.556 -0.002 0.000 0.279 173 H C 1.576 176.673 175.328 -0.386 0.000 0.990 173 H CA 0.967 56.851 56.048 -0.274 0.000 1.288 173 H CB 0.515 30.161 29.762 -0.194 0.000 1.446 173 H HN 0.126 nan 8.280 nan 0.000 0.538 174 T N 0.368 114.604 114.554 -0.530 0.000 3.045 174 T HA 0.152 4.501 4.350 -0.002 0.000 0.239 174 T C 2.105 176.387 174.700 -0.696 0.000 1.008 174 T CA 0.055 61.710 62.100 -0.742 0.000 1.143 174 T CB 0.202 68.211 68.868 -1.432 0.000 0.894 174 T HN 0.086 nan 8.240 nan 0.000 0.451 175 L N 0.964 121.707 121.223 -0.800 0.000 2.509 175 L HA 0.310 4.648 4.340 -0.002 0.000 0.222 175 L C 1.571 178.203 176.870 -0.397 0.000 1.123 175 L CA -0.260 54.195 54.840 -0.642 0.000 0.856 175 L CB -0.469 41.100 42.059 -0.816 0.000 0.985 175 L HN 0.194 nan 8.230 nan 0.000 0.456 176 G N 0.000 108.589 108.800 -0.351 0.000 5.446 176 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 176 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 176 G CA 0.000 44.951 45.100 -0.249 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925