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 3erz_1_E DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYDQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERC HAEKLMKLQN QRGGRIFLQD IKKPDRDDWE SGLNAMEAAL DATA SEQUENCE QLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNCQVCA IKCLGDHVTN 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 0.000 174.712 174.700 0.020 0.000 1.109 5 T CA 0.000 62.115 62.100 0.024 0.000 1.349 5 T CB 0.000 68.881 68.868 0.021 0.000 0.612 6 S N 1.985 117.699 115.700 0.024 0.000 2.546 6 S HA -0.001 4.467 4.470 -0.004 0.000 0.290 6 S C 1.780 176.383 174.600 0.005 0.000 1.290 6 S CA 0.157 58.364 58.200 0.013 0.000 1.069 6 S CB 0.587 63.796 63.200 0.015 0.000 0.846 6 S HN 0.788 nan 8.310 nan 0.000 0.495 7 Q N 4.015 123.813 119.800 -0.003 0.000 2.226 7 Q HA -0.107 4.231 4.340 -0.004 0.000 0.204 7 Q C 1.559 177.550 176.000 -0.015 0.000 0.975 7 Q CA 1.954 57.752 55.803 -0.007 0.000 0.866 7 Q CB -0.472 28.261 28.738 -0.009 0.000 0.915 7 Q HN 0.738 nan 8.270 nan 0.000 0.440 8 V N -1.231 118.669 119.914 -0.023 0.000 3.608 8 V HA 0.184 4.302 4.120 -0.004 0.000 0.269 8 V C 1.030 177.096 176.094 -0.046 0.000 1.245 8 V CA -0.005 62.271 62.300 -0.041 0.000 1.138 8 V CB -0.660 31.129 31.823 -0.057 0.000 0.841 8 V HN 0.211 nan 8.190 nan 0.000 0.451 9 R N 1.841 122.331 120.500 -0.017 0.000 2.489 9 R HA 0.374 4.711 4.340 -0.004 0.000 0.287 9 R C -0.181 176.126 176.300 0.011 0.000 1.053 9 R CA 0.359 56.465 56.100 0.010 0.000 1.036 9 R CB 0.184 30.519 30.300 0.058 0.000 0.966 9 R HN 0.751 nan 8.270 nan 0.000 0.432 10 Q N 3.759 123.568 119.800 0.016 0.000 2.429 10 Q HA 0.070 4.408 4.340 -0.004 0.000 0.247 10 Q C -1.236 174.786 176.000 0.038 0.000 0.915 10 Q CA -0.506 55.305 55.803 0.014 0.000 0.971 10 Q CB 1.041 29.767 28.738 -0.020 0.000 1.468 10 Q HN 0.837 nan 8.270 nan 0.000 0.439 11 N N 2.287 121.021 118.700 0.057 0.000 2.735 11 N HA -0.258 4.480 4.740 -0.004 0.000 0.248 11 N C -2.141 173.459 175.510 0.151 0.000 1.083 11 N CA 1.115 54.208 53.050 0.071 0.000 0.703 11 N CB -0.829 37.686 38.487 0.046 0.000 1.005 11 N HN 0.570 nan 8.380 nan 0.000 0.550 12 Y N 0.946 121.237 120.300 -0.016 0.000 2.686 12 Y HA 0.331 4.879 4.550 -0.003 0.000 0.331 12 Y C -0.148 175.748 175.900 -0.006 0.000 0.996 12 Y CA -1.714 56.378 58.100 -0.012 0.000 1.293 12 Y CB 0.098 38.545 38.460 -0.022 0.000 1.092 12 Y HN 0.180 nan 8.280 nan 0.000 0.524 13 D N 3.427 123.752 120.400 -0.125 0.000 2.472 13 D HA -0.066 4.572 4.640 -0.004 0.000 0.237 13 D C 0.740 176.867 176.300 -0.290 0.000 1.141 13 D CA 0.238 54.141 54.000 -0.161 0.000 0.875 13 D CB 1.348 42.089 40.800 -0.098 0.000 1.192 13 D HN 0.611 nan 8.370 nan 0.000 0.450 14 Q N 2.665 122.356 119.800 -0.181 0.000 2.152 14 Q HA -0.176 4.162 4.340 -0.004 0.000 0.206 14 Q C 1.309 177.209 176.000 -0.168 0.000 0.985 14 Q CA 1.389 57.093 55.803 -0.164 0.000 0.863 14 Q CB -0.107 28.579 28.738 -0.086 0.000 0.904 14 Q HN 0.624 nan 8.270 nan 0.000 0.422 15 D N 0.018 120.335 120.400 -0.138 0.000 2.144 15 D HA -0.066 4.571 4.640 -0.004 0.000 0.199 15 D C 1.950 178.171 176.300 -0.132 0.000 0.984 15 D CA 0.879 54.816 54.000 -0.106 0.000 0.834 15 D CB 0.094 40.849 40.800 -0.074 0.000 0.955 15 D HN 0.106 nan 8.370 nan 0.000 0.465 16 S N 0.815 116.393 115.700 -0.204 0.000 2.344 16 S HA -0.202 4.266 4.470 -0.004 0.000 0.217 16 S C 1.874 176.328 174.600 -0.243 0.000 1.033 16 S CA 1.227 59.299 58.200 -0.214 0.000 1.017 16 S CB -0.323 62.702 63.200 -0.293 0.000 0.941 16 S HN 0.374 nan 8.310 nan 0.000 0.430 17 E N 1.294 121.182 120.200 -0.520 0.000 2.086 17 E HA -0.282 4.065 4.350 -0.004 0.000 0.205 17 E C 2.098 178.666 176.600 -0.053 0.000 1.027 17 E CA 1.443 57.666 56.400 -0.295 0.000 0.830 17 E CB -0.359 29.154 29.700 -0.312 0.000 0.751 17 E HN 0.458 nan 8.360 nan 0.000 0.456 18 A N 0.968 123.750 122.820 -0.063 0.000 1.908 18 A HA -0.122 4.195 4.320 -0.004 0.000 0.218 18 A C 2.415 180.001 177.584 0.002 0.000 1.181 18 A CA 2.098 54.132 52.037 -0.006 0.000 0.627 18 A CB -0.847 18.134 19.000 -0.032 0.000 0.818 18 A HN 0.476 nan 8.150 nan 0.000 0.445 19 A N -0.589 122.219 122.820 -0.020 0.000 1.933 19 A HA -0.035 4.282 4.320 -0.004 0.000 0.218 19 A C 1.991 179.585 177.584 0.016 0.000 1.175 19 A CA 1.661 53.695 52.037 -0.005 0.000 0.628 19 A CB -0.501 18.490 19.000 -0.015 0.000 0.814 19 A HN 0.400 nan 8.150 nan 0.000 0.444 20 I N 0.877 121.466 120.570 0.033 0.000 2.142 20 I HA -0.226 3.941 4.170 -0.004 0.000 0.240 20 I C 2.100 178.252 176.117 0.060 0.000 1.078 20 I CA 1.249 62.581 61.300 0.054 0.000 1.343 20 I CB -0.645 37.416 38.000 0.102 0.000 1.046 20 I HN 0.298 nan 8.210 nan 0.000 0.405 21 N N 0.247 118.993 118.700 0.078 0.000 2.094 21 N HA -0.256 4.482 4.740 -0.004 0.000 0.191 21 N C 2.089 177.643 175.510 0.075 0.000 1.023 21 N CA 1.329 54.435 53.050 0.094 0.000 0.857 21 N CB -0.366 38.209 38.487 0.147 0.000 1.013 21 N HN 0.273 nan 8.380 nan 0.000 0.426 22 R N 1.095 121.627 120.500 0.053 0.000 2.080 22 R HA -0.164 4.174 4.340 -0.004 0.000 0.236 22 R C 2.239 178.561 176.300 0.037 0.000 1.137 22 R CA 1.606 57.727 56.100 0.035 0.000 0.943 22 R CB -0.372 29.938 30.300 0.016 0.000 0.846 22 R HN 0.111 nan 8.270 nan 0.000 0.431 23 Q N 0.454 120.273 119.800 0.031 0.000 2.135 23 Q HA -0.109 4.229 4.340 -0.004 0.000 0.204 23 Q C 1.861 177.897 176.000 0.060 0.000 0.981 23 Q CA 1.909 57.727 55.803 0.025 0.000 0.856 23 Q CB -0.226 28.502 28.738 -0.017 0.000 0.902 23 Q HN 0.514 nan 8.270 nan 0.000 0.425 24 I N 0.606 121.220 120.570 0.072 0.000 2.208 24 I HA -0.297 3.871 4.170 -0.004 0.000 0.245 24 I C 2.387 178.570 176.117 0.110 0.000 1.097 24 I CA 1.414 62.774 61.300 0.100 0.000 1.363 24 I CB -0.578 37.475 38.000 0.089 0.000 1.051 24 I HN 0.394 nan 8.210 nan 0.000 0.413 25 N N 1.426 120.183 118.700 0.095 0.000 2.142 25 N HA -0.188 4.549 4.740 -0.004 0.000 0.186 25 N C 2.020 177.614 175.510 0.141 0.000 1.023 25 N CA 1.271 54.384 53.050 0.105 0.000 0.852 25 N CB -0.080 38.451 38.487 0.074 0.000 0.998 25 N HN 0.203 nan 8.380 nan 0.000 0.424 26 L N 2.198 123.489 121.223 0.114 0.000 2.042 26 L HA -0.090 4.247 4.340 -0.004 0.000 0.210 26 L C 2.125 179.126 176.870 0.219 0.000 1.076 26 L CA 1.742 56.670 54.840 0.146 0.000 0.749 26 L CB -0.822 41.289 42.059 0.087 0.000 0.893 26 L HN 0.087 nan 8.230 nan 0.000 0.432 27 E N -0.188 120.123 120.200 0.185 0.000 2.047 27 E HA -0.194 4.154 4.350 -0.004 0.000 0.191 27 E C 2.346 179.074 176.600 0.213 0.000 0.987 27 E CA 1.529 58.056 56.400 0.210 0.000 0.799 27 E CB -0.487 29.354 29.700 0.235 0.000 0.752 27 E HN 0.530 nan 8.360 nan 0.000 0.449 28 L N 0.191 121.531 121.223 0.194 0.000 2.079 28 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 28 L C 2.599 179.597 176.870 0.214 0.000 1.081 28 L CA 1.299 56.242 54.840 0.172 0.000 0.752 28 L CB -0.561 41.577 42.059 0.131 0.000 0.896 28 L HN 0.140 nan 8.230 nan 0.000 0.433 29 Y N 0.842 121.216 120.300 0.122 0.000 2.089 29 Y HA -0.306 4.242 4.550 -0.003 0.000 0.282 29 Y C 2.554 178.525 175.900 0.118 0.000 1.139 29 Y CA 1.403 59.589 58.100 0.144 0.000 1.123 29 Y CB -0.577 37.942 38.460 0.098 0.000 0.980 29 Y HN 0.087 nan 8.280 nan 0.000 0.493 30 A N -0.556 122.296 122.820 0.053 0.000 1.903 30 A HA -0.315 4.003 4.320 -0.004 0.000 0.219 30 A C 2.540 180.041 177.584 -0.138 0.000 1.191 30 A CA 2.546 54.489 52.037 -0.157 0.000 0.638 30 A CB -1.659 17.352 19.000 0.018 0.000 0.823 30 A HN 0.579 nan 8.150 nan 0.000 0.451 31 S N -2.163 113.603 115.700 0.109 0.000 2.370 31 S HA -0.213 4.255 4.470 -0.004 0.000 0.226 31 S C 1.950 176.666 174.600 0.194 0.000 1.033 31 S CA 1.749 60.076 58.200 0.212 0.000 1.011 31 S CB -0.526 62.795 63.200 0.201 0.000 0.852 31 S HN 0.624 nan 8.310 nan 0.000 0.457 32 Y N 2.136 122.411 120.300 -0.042 0.000 2.200 32 Y HA -0.021 4.527 4.550 -0.004 0.000 0.290 32 Y C 2.344 178.165 175.900 -0.132 0.000 1.137 32 Y CA 0.798 58.865 58.100 -0.055 0.000 1.163 32 Y CB -0.961 37.468 38.460 -0.052 0.000 0.988 32 Y HN 0.126 nan 8.280 nan 0.000 0.518 33 V N -0.538 119.213 119.914 -0.271 0.000 2.233 33 V HA -0.382 3.736 4.120 -0.004 0.000 0.247 33 V C 2.141 178.027 176.094 -0.348 0.000 1.050 33 V CA 2.300 64.346 62.300 -0.423 0.000 1.010 33 V CB -1.161 30.283 31.823 -0.631 0.000 0.637 33 V HN 0.414 nan 8.190 nan 0.000 0.444 34 Y N -0.755 119.422 120.300 -0.205 0.000 2.114 34 Y HA -0.320 4.228 4.550 -0.003 0.000 0.282 34 Y C 2.426 178.273 175.900 -0.088 0.000 1.165 34 Y CA 1.581 59.573 58.100 -0.180 0.000 1.148 34 Y CB -0.350 38.084 38.460 -0.042 0.000 0.972 34 Y HN 0.232 nan 8.280 nan 0.000 0.504 35 L N -0.188 121.146 121.223 0.184 0.000 2.042 35 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 35 L C 2.621 179.628 176.870 0.229 0.000 1.076 35 L CA 2.177 57.157 54.840 0.234 0.000 0.749 35 L CB -1.185 41.054 42.059 0.301 0.000 0.893 35 L HN 0.215 nan 8.230 nan 0.000 0.432 36 S N -0.750 115.004 115.700 0.090 0.000 2.353 36 S HA -0.290 4.177 4.470 -0.004 0.000 0.222 36 S C 2.066 176.749 174.600 0.139 0.000 1.035 36 S CA 2.032 60.309 58.200 0.128 0.000 1.025 36 S CB -0.333 62.935 63.200 0.114 0.000 0.902 36 S HN 0.547 nan 8.310 nan 0.000 0.440 37 M N 0.952 120.398 119.600 -0.257 0.000 2.108 37 M HA -0.092 4.386 4.480 -0.004 0.000 0.261 37 M C 2.653 179.057 176.300 0.174 0.000 1.066 37 M CA 1.733 56.733 55.300 -0.500 0.000 1.107 37 M CB -0.760 31.123 32.600 -1.194 0.000 1.356 37 M HN 0.491 nan 8.290 nan 0.000 0.406 38 S N -0.124 115.718 115.700 0.236 0.000 2.359 38 S HA -0.181 4.287 4.470 -0.004 0.000 0.223 38 S C 1.532 176.237 174.600 0.175 0.000 1.039 38 S CA 1.448 59.827 58.200 0.298 0.000 1.042 38 S CB -0.345 62.946 63.200 0.152 0.000 0.915 38 S HN 0.506 nan 8.310 nan 0.000 0.439 39 Y N 0.026 120.469 120.300 0.238 0.000 2.477 39 Y HA 0.162 4.710 4.550 -0.004 0.000 0.303 39 Y C 1.578 177.599 175.900 0.203 0.000 1.202 39 Y CA 0.169 58.389 58.100 0.200 0.000 1.282 39 Y CB -0.334 38.217 38.460 0.152 0.000 1.071 39 Y HN 0.526 nan 8.280 nan 0.000 0.510 40 Y N -1.345 119.063 120.300 0.180 0.000 2.347 40 Y HA -0.030 4.518 4.550 -0.004 0.000 0.294 40 Y C 1.211 177.045 175.900 -0.110 0.000 1.117 40 Y CA 0.959 59.068 58.100 0.016 0.000 1.184 40 Y CB -0.542 37.886 38.460 -0.053 0.000 1.047 40 Y HN 0.044 nan 8.280 nan 0.000 0.546 41 F N 0.147 120.122 119.950 0.042 0.000 2.780 41 F HA 0.051 4.576 4.527 -0.003 0.000 0.299 41 F C 1.633 177.402 175.800 -0.052 0.000 1.146 41 F CA 1.012 58.980 58.000 -0.053 0.000 1.428 41 F CB -0.197 38.902 39.000 0.165 0.000 1.115 41 F HN 0.096 nan 8.300 nan 0.000 0.583 42 D N 0.101 120.560 120.400 0.099 0.000 2.340 42 D HA -0.001 4.637 4.640 -0.004 0.000 0.220 42 D C 0.575 176.895 176.300 0.033 0.000 1.039 42 D CA 0.125 54.155 54.000 0.050 0.000 0.866 42 D CB 0.176 40.968 40.800 -0.014 0.000 0.913 42 D HN 0.051 nan 8.370 nan 0.000 0.523 43 R N 1.068 121.542 120.500 -0.043 0.000 2.442 43 R HA 0.051 4.389 4.340 -0.004 0.000 0.291 43 R C 1.228 177.492 176.300 -0.061 0.000 1.069 43 R CA 0.195 56.254 56.100 -0.068 0.000 1.022 43 R CB 0.634 30.824 30.300 -0.184 0.000 0.976 43 R HN 0.256 nan 8.270 nan 0.000 0.443 44 D N 2.775 123.164 120.400 -0.020 0.000 2.315 44 D HA -0.209 4.429 4.640 -0.004 0.000 0.211 44 D C 0.301 176.587 176.300 -0.025 0.000 0.977 44 D CA 1.307 55.301 54.000 -0.008 0.000 0.894 44 D CB 0.070 40.873 40.800 0.004 0.000 0.910 44 D HN 0.608 nan 8.370 nan 0.000 0.490 45 D N -0.233 120.133 120.400 -0.057 0.000 2.369 45 D HA 0.018 4.656 4.640 -0.004 0.000 0.211 45 D C 1.740 177.982 176.300 -0.096 0.000 1.077 45 D CA -0.185 53.779 54.000 -0.060 0.000 0.842 45 D CB 0.310 41.079 40.800 -0.052 0.000 0.947 45 D HN 0.274 nan 8.370 nan 0.000 0.509 46 V N 0.327 120.150 119.914 -0.150 0.000 2.911 46 V HA 0.352 4.470 4.120 -0.004 0.000 0.237 46 V C 0.896 176.977 176.094 -0.022 0.000 1.156 46 V CA 0.293 62.482 62.300 -0.185 0.000 1.180 46 V CB -0.412 31.089 31.823 -0.536 0.000 0.932 46 V HN 0.347 nan 8.190 nan 0.000 0.483 47 A N 1.249 124.069 122.820 0.001 0.000 1.833 47 A HA -0.195 4.123 4.320 -0.004 0.000 0.244 47 A C -0.105 177.569 177.584 0.149 0.000 1.289 47 A CA 1.036 53.118 52.037 0.075 0.000 0.735 47 A CB -1.609 17.430 19.000 0.065 0.000 1.194 47 A HN 0.530 nan 8.150 nan 0.000 0.272 48 L N 2.179 123.525 121.223 0.206 0.000 2.472 48 L HA 0.190 4.528 4.340 -0.004 0.000 0.256 48 L C 1.132 178.130 176.870 0.214 0.000 1.560 48 L CA -0.878 54.108 54.840 0.245 0.000 0.805 48 L CB 0.808 43.046 42.059 0.299 0.000 1.017 48 L HN 0.438 nan 8.230 nan 0.000 0.519 49 K N 0.317 120.788 120.400 0.117 0.000 2.173 49 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 49 K C 1.352 177.955 176.600 0.006 0.000 1.046 49 K CA 1.326 57.646 56.287 0.055 0.000 0.929 49 K CB -0.002 32.509 32.500 0.018 0.000 0.720 49 K HN 0.474 nan 8.250 nan 0.000 0.453 50 N N -0.253 118.428 118.700 -0.031 0.000 2.354 50 N HA -0.034 4.704 4.740 -0.004 0.000 0.179 50 N C 1.755 177.123 175.510 -0.238 0.000 1.021 50 N CA 0.638 53.592 53.050 -0.160 0.000 0.887 50 N CB -0.187 38.144 38.487 -0.260 0.000 0.974 50 N HN 0.142 nan 8.380 nan 0.000 0.437 51 F N 1.542 121.336 119.950 -0.261 0.000 2.206 51 F HA 0.032 4.557 4.527 -0.003 0.000 0.298 51 F C 2.352 178.013 175.800 -0.232 0.000 1.090 51 F CA 0.727 58.451 58.000 -0.461 0.000 1.323 51 F CB -0.317 38.128 39.000 -0.925 0.000 1.028 51 F HN -0.015 nan 8.300 nan 0.000 0.492 52 A N 0.070 122.969 122.820 0.133 0.000 1.858 52 A HA -0.234 4.083 4.320 -0.004 0.000 0.216 52 A C 2.164 179.771 177.584 0.039 0.000 1.190 52 A CA 1.951 54.087 52.037 0.165 0.000 0.617 52 A CB -0.647 18.405 19.000 0.086 0.000 0.827 52 A HN 0.277 nan 8.150 nan 0.000 0.443 53 K N -1.711 118.671 120.400 -0.031 0.000 2.002 53 K HA -0.147 4.171 4.320 -0.004 0.000 0.209 53 K C 1.942 178.493 176.600 -0.082 0.000 1.048 53 K CA 1.668 57.917 56.287 -0.063 0.000 0.930 53 K CB -0.499 31.950 32.500 -0.084 0.000 0.714 53 K HN 0.545 nan 8.250 nan 0.000 0.438 54 Y N 0.479 120.595 120.300 -0.305 0.000 2.069 54 Y HA -0.302 4.246 4.550 -0.004 0.000 0.278 54 Y C 1.704 177.376 175.900 -0.381 0.000 1.175 54 Y CA 1.767 59.607 58.100 -0.433 0.000 1.134 54 Y CB -0.449 37.556 38.460 -0.760 0.000 0.965 54 Y HN 0.024 nan 8.280 nan 0.000 0.498 55 F N -1.495 118.357 119.950 -0.162 0.000 2.206 55 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 55 F C 2.200 177.850 175.800 -0.250 0.000 1.090 55 F CA 0.612 58.464 58.000 -0.247 0.000 1.323 55 F CB -0.495 38.520 39.000 0.026 0.000 1.028 55 F HN 0.137 nan 8.300 nan 0.000 0.492 56 L N -0.020 121.195 121.223 -0.014 0.000 2.083 56 L HA -0.249 4.089 4.340 -0.004 0.000 0.209 56 L C 2.357 179.054 176.870 -0.289 0.000 1.083 56 L CA 1.926 56.673 54.840 -0.156 0.000 0.752 56 L CB -0.935 41.035 42.059 -0.147 0.000 0.899 56 L HN 0.140 nan 8.230 nan 0.000 0.433 57 H N -1.438 117.467 119.070 -0.274 0.000 2.357 57 H HA -0.146 4.408 4.556 -0.003 0.000 0.301 57 H C 2.223 177.386 175.328 -0.274 0.000 1.082 57 H CA 1.865 57.781 56.048 -0.220 0.000 1.342 57 H CB 0.087 29.717 29.762 -0.221 0.000 1.389 57 H HN 0.308 nan 8.280 nan 0.000 0.511 58 Q N -0.053 119.427 119.800 -0.533 0.000 2.096 58 Q HA -0.136 4.202 4.340 -0.004 0.000 0.204 58 Q C 2.716 178.436 176.000 -0.466 0.000 0.982 58 Q CA 1.718 57.084 55.803 -0.728 0.000 0.850 58 Q CB -0.648 27.355 28.738 -1.224 0.000 0.901 58 Q HN 0.433 nan 8.270 nan 0.000 0.422 59 S N -1.085 114.465 115.700 -0.250 0.000 2.348 59 S HA -0.198 4.270 4.470 -0.004 0.000 0.221 59 S C 1.653 176.282 174.600 0.049 0.000 1.033 59 S CA 1.451 59.674 58.200 0.038 0.000 1.010 59 S CB -0.380 62.847 63.200 0.046 0.000 0.891 59 S HN 0.663 nan 8.310 nan 0.000 0.442 60 H N 0.158 119.197 119.070 -0.052 0.000 2.489 60 H HA -0.003 4.551 4.556 -0.004 0.000 0.293 60 H C 2.330 177.576 175.328 -0.137 0.000 1.066 60 H CA 1.260 57.268 56.048 -0.066 0.000 1.305 60 H CB 0.072 29.797 29.762 -0.063 0.000 1.386 60 H HN 0.562 nan 8.280 nan 0.000 0.551 61 E N 0.742 120.868 120.200 -0.123 0.000 2.051 61 E HA -0.138 4.210 4.350 -0.004 0.000 0.189 61 E C 1.758 178.360 176.600 0.002 0.000 0.979 61 E CA 0.518 56.806 56.400 -0.187 0.000 0.803 61 E CB 0.326 29.843 29.700 -0.306 0.000 0.761 61 E HN 0.449 nan 8.360 nan 0.000 0.451 62 E N 0.701 121.002 120.200 0.167 0.000 2.150 62 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 62 E C 2.097 178.843 176.600 0.243 0.000 0.985 62 E CA 0.459 57.055 56.400 0.328 0.000 0.814 62 E CB -0.227 29.677 29.700 0.341 0.000 0.752 62 E HN 0.186 nan 8.360 nan 0.000 0.466 63 R N 0.756 121.353 120.500 0.161 0.000 2.096 63 R HA -0.086 4.252 4.340 -0.004 0.000 0.235 63 R C 2.182 178.534 176.300 0.087 0.000 1.127 63 R CA 0.988 57.166 56.100 0.131 0.000 0.968 63 R CB -0.681 29.694 30.300 0.124 0.000 0.861 63 R HN 0.189 nan 8.270 nan 0.000 0.440 64 C N 0.192 119.498 119.300 0.010 0.000 2.435 64 C HA -0.036 4.422 4.460 -0.004 0.000 0.279 64 C C 2.595 177.560 174.990 -0.042 0.000 1.321 64 C CA 0.330 59.309 59.018 -0.065 0.000 1.752 64 C CB -1.168 26.465 27.740 -0.178 0.000 1.959 64 C HN 0.504 nan 8.230 nan 0.000 0.500 65 H N 0.225 119.336 119.070 0.068 0.000 2.389 65 H HA -0.045 4.509 4.556 -0.003 0.000 0.299 65 H C 2.387 177.871 175.328 0.261 0.000 1.081 65 H CA 1.732 57.872 56.048 0.154 0.000 1.345 65 H CB -0.488 29.398 29.762 0.206 0.000 1.393 65 H HN 0.528 nan 8.280 nan 0.000 0.520 66 A N 1.082 124.086 122.820 0.306 0.000 1.858 66 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 66 A C 2.347 180.039 177.584 0.180 0.000 1.190 66 A CA 1.677 53.852 52.037 0.229 0.000 0.617 66 A CB -0.463 18.640 19.000 0.171 0.000 0.827 66 A HN 0.400 nan 8.150 nan 0.000 0.443 67 E N -0.614 119.664 120.200 0.131 0.000 2.118 67 E HA -0.198 4.150 4.350 -0.004 0.000 0.195 67 E C 2.054 178.722 176.600 0.113 0.000 0.992 67 E CA 1.386 57.840 56.400 0.090 0.000 0.804 67 E CB -0.080 29.647 29.700 0.046 0.000 0.741 67 E HN 0.589 nan 8.360 nan 0.000 0.458 68 K N 0.144 120.640 120.400 0.160 0.000 2.288 68 K HA -0.121 4.197 4.320 -0.004 0.000 0.201 68 K C 1.733 178.526 176.600 0.321 0.000 1.048 68 K CA 0.381 56.802 56.287 0.223 0.000 0.956 68 K CB 0.163 32.791 32.500 0.212 0.000 0.746 68 K HN 0.046 nan 8.250 nan 0.000 0.461 69 L N 0.781 122.190 121.223 0.309 0.000 2.131 69 L HA 0.011 4.349 4.340 -0.004 0.000 0.206 69 L C 1.999 178.925 176.870 0.093 0.000 1.087 69 L CA 1.429 56.406 54.840 0.229 0.000 0.767 69 L CB -0.338 41.851 42.059 0.216 0.000 0.917 69 L HN 0.205 nan 8.230 nan 0.000 0.441 70 M N -1.246 118.406 119.600 0.088 0.000 2.159 70 M HA -0.230 4.248 4.480 -0.004 0.000 0.263 70 M C 2.201 178.508 176.300 0.012 0.000 1.063 70 M CA 1.402 56.725 55.300 0.039 0.000 1.110 70 M CB -0.353 32.267 32.600 0.035 0.000 1.374 70 M HN 0.123 nan 8.290 nan 0.000 0.411 71 K N 0.793 121.212 120.400 0.032 0.000 2.032 71 K HA -0.206 4.112 4.320 -0.004 0.000 0.209 71 K C 1.992 178.568 176.600 -0.040 0.000 1.048 71 K CA 1.411 57.705 56.287 0.013 0.000 0.927 71 K CB -0.317 32.217 32.500 0.056 0.000 0.712 71 K HN 0.172 nan 8.250 nan 0.000 0.441 72 L N 1.844 123.015 121.223 -0.087 0.000 2.012 72 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 72 L C 2.504 179.248 176.870 -0.210 0.000 1.073 72 L CA 1.938 56.621 54.840 -0.261 0.000 0.748 72 L CB -0.758 40.963 42.059 -0.563 0.000 0.891 72 L HN 0.232 nan 8.230 nan 0.000 0.431 73 Q N -0.159 119.575 119.800 -0.109 0.000 1.985 73 Q HA -0.262 4.076 4.340 -0.004 0.000 0.207 73 Q C 2.136 178.085 176.000 -0.086 0.000 0.996 73 Q CA 2.425 58.199 55.803 -0.048 0.000 0.851 73 Q CB -0.400 28.352 28.738 0.024 0.000 0.921 73 Q HN 0.557 nan 8.270 nan 0.000 0.418 74 N N 0.055 118.714 118.700 -0.068 0.000 2.094 74 N HA -0.223 4.515 4.740 -0.004 0.000 0.191 74 N C 1.593 177.045 175.510 -0.095 0.000 1.023 74 N CA 1.547 54.557 53.050 -0.067 0.000 0.857 74 N CB -0.359 38.097 38.487 -0.052 0.000 1.013 74 N HN 0.431 nan 8.380 nan 0.000 0.426 75 Q N 0.154 119.885 119.800 -0.115 0.000 2.297 75 Q HA -0.007 4.330 4.340 -0.004 0.000 0.208 75 Q C 0.953 176.829 176.000 -0.205 0.000 0.981 75 Q CA 1.094 56.819 55.803 -0.131 0.000 0.876 75 Q CB 0.160 28.833 28.738 -0.109 0.000 0.921 75 Q HN 0.274 nan 8.270 nan 0.000 0.446 76 R N -2.081 118.234 120.500 -0.308 0.000 2.509 76 R HA 0.151 4.488 4.340 -0.004 0.000 0.300 76 R C 0.646 176.770 176.300 -0.293 0.000 0.985 76 R CA 0.495 56.323 56.100 -0.452 0.000 1.092 76 R CB 1.060 30.800 30.300 -0.932 0.000 1.237 76 R HN 0.359 nan 8.270 nan 0.000 0.546 77 G N 0.082 108.801 108.800 -0.135 0.000 2.195 77 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.246 77 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.246 77 G C 0.511 175.461 174.900 0.084 0.000 0.984 77 G CA -0.195 44.897 45.100 -0.013 0.000 0.633 77 G HN 0.523 nan 8.290 nan 0.000 0.525 78 G N -0.421 108.476 108.800 0.161 0.000 2.699 78 G HA2 0.480 4.438 3.960 -0.004 0.000 0.246 78 G HA3 0.480 4.438 3.960 -0.004 0.000 0.246 78 G C -0.009 174.945 174.900 0.090 0.000 1.219 78 G CA -0.274 45.000 45.100 0.290 0.000 0.866 78 G HN 0.381 nan 8.290 nan 0.000 0.572 79 R N -0.190 120.341 120.500 0.052 0.000 2.534 79 R HA 0.308 4.646 4.340 -0.004 0.000 0.301 79 R C -0.193 175.946 176.300 -0.268 0.000 0.961 79 R CA -0.708 55.318 56.100 -0.125 0.000 0.871 79 R CB 1.786 32.004 30.300 -0.137 0.000 1.170 79 R HN 0.458 nan 8.270 nan 0.000 0.446 80 I N 3.048 123.416 120.570 -0.336 0.000 2.529 80 I HA 0.176 4.344 4.170 -0.004 0.000 0.284 80 I C -0.116 175.640 176.117 -0.601 0.000 1.082 80 I CA 0.371 61.495 61.300 -0.293 0.000 1.406 80 I CB 0.315 38.219 38.000 -0.159 0.000 1.405 80 I HN 0.368 nan 8.210 nan 0.000 0.548 81 F N 6.313 126.277 119.950 0.022 0.000 2.810 81 F HA 0.388 4.913 4.527 -0.003 0.000 0.373 81 F C -0.173 175.638 175.800 0.018 0.000 1.174 81 F CA -0.589 57.420 58.000 0.016 0.000 1.141 81 F CB 0.924 39.930 39.000 0.010 0.000 1.420 81 F HN 0.189 nan 8.300 nan 0.000 0.518 82 L N 3.358 124.672 121.223 0.152 0.000 2.439 82 L HA 0.364 4.702 4.340 -0.004 0.000 0.269 82 L C -0.220 176.719 176.870 0.114 0.000 1.179 82 L CA -0.112 54.792 54.840 0.107 0.000 0.828 82 L CB 0.766 42.863 42.059 0.064 0.000 1.106 82 L HN 0.557 nan 8.230 nan 0.000 0.467 83 Q N 0.487 120.339 119.800 0.086 0.000 2.458 83 Q HA 0.325 4.663 4.340 -0.004 0.000 0.282 83 Q C -1.250 174.785 176.000 0.058 0.000 1.106 83 Q CA -1.061 54.782 55.803 0.067 0.000 0.814 83 Q CB 1.702 30.472 28.738 0.054 0.000 1.425 83 Q HN 0.424 nan 8.270 nan 0.000 0.437 84 D N 0.703 121.134 120.400 0.050 0.000 2.474 84 D HA -0.010 4.627 4.640 -0.004 0.000 0.232 84 D C -0.580 175.766 176.300 0.077 0.000 1.177 84 D CA 0.897 54.931 54.000 0.055 0.000 0.876 84 D CB 0.461 41.292 40.800 0.052 0.000 1.208 84 D HN 0.303 nan 8.370 nan 0.000 0.464 85 I N 2.266 122.893 120.570 0.095 0.000 2.337 85 I HA 0.076 4.244 4.170 -0.004 0.000 0.285 85 I C 0.388 176.665 176.117 0.267 0.000 1.041 85 I CA -0.893 60.505 61.300 0.164 0.000 1.199 85 I CB 0.857 38.909 38.000 0.086 0.000 1.370 85 I HN -0.036 nan 8.210 nan 0.000 0.470 86 K N 6.394 126.961 120.400 0.279 0.000 2.448 86 K HA 0.024 4.342 4.320 -0.004 0.000 0.278 86 K C 0.162 177.037 176.600 0.459 0.000 1.009 86 K CA 0.031 56.490 56.287 0.287 0.000 0.995 86 K CB 0.431 33.013 32.500 0.135 0.000 0.917 86 K HN 0.488 nan 8.250 nan 0.000 0.481 87 K N 3.252 123.831 120.400 0.300 0.000 2.276 87 K HA 0.228 4.546 4.320 -0.004 0.000 0.259 87 K C -2.144 174.509 176.600 0.088 0.000 1.001 87 K CA -1.348 55.017 56.287 0.130 0.000 0.927 87 K CB -0.017 32.517 32.500 0.057 0.000 0.969 87 K HN 0.213 nan 8.250 nan 0.000 0.490 88 P HA 0.023 nan 4.420 nan 0.000 0.271 88 P C -0.217 177.083 177.300 -0.001 0.000 1.233 88 P CA -0.327 62.741 63.100 -0.054 0.000 0.789 88 P CB 0.442 32.106 31.700 -0.060 0.000 0.951 89 D N 0.222 120.641 120.400 0.032 0.000 2.158 89 D HA -0.113 4.525 4.640 -0.004 0.000 0.197 89 D C 0.585 176.748 176.300 -0.228 0.000 0.995 89 D CA 1.711 55.674 54.000 -0.061 0.000 0.846 89 D CB 0.153 40.925 40.800 -0.046 0.000 0.941 89 D HN 0.359 nan 8.370 nan 0.000 0.456 90 R N -1.184 119.052 120.500 -0.441 0.000 2.885 90 R HA 0.414 4.752 4.340 -0.004 0.000 0.260 90 R C 0.196 176.141 176.300 -0.592 0.000 1.107 90 R CA -0.631 55.101 56.100 -0.613 0.000 0.978 90 R CB 0.977 30.712 30.300 -0.941 0.000 1.227 90 R HN -0.245 nan 8.270 nan 0.000 0.473 91 D N -0.918 119.158 120.400 -0.540 0.000 2.531 91 D HA -0.003 4.635 4.640 -0.004 0.000 0.263 91 D C -0.540 175.498 176.300 -0.435 0.000 1.057 91 D CA 0.511 54.317 54.000 -0.324 0.000 0.909 91 D CB 0.657 41.358 40.800 -0.165 0.000 1.236 91 D HN 0.364 nan 8.370 nan 0.000 0.494 92 D N -0.440 119.603 120.400 -0.594 0.000 2.233 92 D HA 0.084 4.722 4.640 -0.004 0.000 0.240 92 D C -0.412 175.240 176.300 -1.080 0.000 1.074 92 D CA -0.529 53.095 54.000 -0.627 0.000 0.838 92 D CB 1.036 41.675 40.800 -0.269 0.000 1.124 92 D HN -0.015 nan 8.370 nan 0.000 0.475 93 W N 3.459 123.958 121.300 -1.336 0.000 3.223 93 W HA 0.133 4.792 4.660 -0.003 0.000 0.389 93 W C 1.355 177.546 176.519 -0.547 0.000 1.118 93 W CA -0.379 56.435 57.345 -0.886 0.000 1.902 93 W CB 0.341 29.270 29.460 -0.885 0.000 1.094 93 W HN 0.475 nan 8.180 nan 0.000 0.666 94 E N -0.559 119.461 120.200 -0.299 0.000 4.312 94 E HA -0.309 4.039 4.350 -0.004 0.000 0.192 94 E C 0.645 177.318 176.600 0.122 0.000 1.286 94 E CA 2.255 58.641 56.400 -0.024 0.000 2.287 94 E CB -1.893 27.795 29.700 -0.021 0.000 1.864 94 E HN 0.339 nan 8.360 nan 0.000 0.348 95 S N -1.538 114.251 115.700 0.149 0.000 2.643 95 S HA 0.620 5.088 4.470 -0.004 0.000 0.270 95 S C 1.034 175.831 174.600 0.329 0.000 1.166 95 S CA 0.017 58.346 58.200 0.214 0.000 0.815 95 S CB 1.401 64.674 63.200 0.122 0.000 1.139 95 S HN 0.452 nan 8.310 nan 0.000 0.472 96 G N 0.413 109.353 108.800 0.234 0.000 2.440 96 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.218 96 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.218 96 G C 1.227 176.250 174.900 0.205 0.000 1.154 96 G CA 1.168 46.268 45.100 -0.001 0.000 0.767 96 G HN 0.808 nan 8.290 nan 0.000 0.552 97 L N 1.341 122.630 121.223 0.109 0.000 2.012 97 L HA -0.038 4.300 4.340 -0.004 0.000 0.210 97 L C 2.250 179.214 176.870 0.156 0.000 1.073 97 L CA 2.647 57.545 54.840 0.097 0.000 0.748 97 L CB -1.014 41.071 42.059 0.043 0.000 0.891 97 L HN 0.290 nan 8.230 nan 0.000 0.431 98 N N -0.299 118.499 118.700 0.164 0.000 2.120 98 N HA -0.163 4.575 4.740 -0.004 0.000 0.188 98 N C 1.813 177.467 175.510 0.240 0.000 1.024 98 N CA 1.633 54.785 53.050 0.170 0.000 0.852 98 N CB -0.286 38.282 38.487 0.136 0.000 1.003 98 N HN 0.530 nan 8.380 nan 0.000 0.424 99 A N 0.458 123.471 122.820 0.323 0.000 1.883 99 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 99 A C 2.181 179.972 177.584 0.344 0.000 1.186 99 A CA 1.491 53.717 52.037 0.314 0.000 0.624 99 A CB -0.540 18.814 19.000 0.590 0.000 0.822 99 A HN 0.297 nan 8.150 nan 0.000 0.444 100 M N -0.352 119.510 119.600 0.436 0.000 2.080 100 M HA -0.168 4.309 4.480 -0.004 0.000 0.260 100 M C 1.944 178.414 176.300 0.284 0.000 1.068 100 M CA 1.774 57.322 55.300 0.412 0.000 1.109 100 M CB -1.603 31.177 32.600 0.300 0.000 1.342 100 M HN 0.552 nan 8.290 nan 0.000 0.405 101 E N 0.149 120.474 120.200 0.208 0.000 2.110 101 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 101 E C 2.092 178.785 176.600 0.156 0.000 0.988 101 E CA 1.266 57.760 56.400 0.158 0.000 0.804 101 E CB -0.183 29.591 29.700 0.123 0.000 0.745 101 E HN 0.515 nan 8.360 nan 0.000 0.458 102 A N 1.708 124.629 122.820 0.169 0.000 1.851 102 A HA -0.208 4.110 4.320 -0.004 0.000 0.216 102 A C 2.457 180.102 177.584 0.102 0.000 1.195 102 A CA 2.008 54.133 52.037 0.148 0.000 0.622 102 A CB -0.984 18.131 19.000 0.191 0.000 0.831 102 A HN 0.312 nan 8.150 nan 0.000 0.444 103 A N -0.589 122.307 122.820 0.126 0.000 1.883 103 A HA -0.111 4.207 4.320 -0.004 0.000 0.217 103 A C 2.138 179.848 177.584 0.210 0.000 1.186 103 A CA 1.964 54.122 52.037 0.202 0.000 0.624 103 A CB -0.752 18.558 19.000 0.517 0.000 0.822 103 A HN 0.840 nan 8.150 nan 0.000 0.444 104 L N -0.613 120.736 121.223 0.209 0.000 2.013 104 L HA -0.230 4.108 4.340 -0.004 0.000 0.212 104 L C 2.353 179.296 176.870 0.122 0.000 1.073 104 L CA 2.547 57.485 54.840 0.163 0.000 0.753 104 L CB -0.982 41.161 42.059 0.139 0.000 0.890 104 L HN 0.409 nan 8.230 nan 0.000 0.432 105 Q N -0.672 119.193 119.800 0.108 0.000 1.993 105 Q HA -0.200 4.138 4.340 -0.004 0.000 0.202 105 Q C 2.309 178.358 176.000 0.082 0.000 0.984 105 Q CA 2.087 57.943 55.803 0.087 0.000 0.837 105 Q CB -0.901 27.888 28.738 0.084 0.000 0.902 105 Q HN 0.527 nan 8.270 nan 0.000 0.423 106 L N 1.786 123.052 121.223 0.073 0.000 2.010 106 L HA -0.236 4.102 4.340 -0.004 0.000 0.219 106 L C 2.058 178.974 176.870 0.076 0.000 1.077 106 L CA 2.075 56.945 54.840 0.051 0.000 0.773 106 L CB -0.728 41.297 42.059 -0.058 0.000 0.892 106 L HN 0.187 nan 8.230 nan 0.000 0.436 107 E N -0.050 120.215 120.200 0.108 0.000 2.118 107 E HA -0.242 4.106 4.350 -0.004 0.000 0.195 107 E C 2.195 178.850 176.600 0.093 0.000 0.992 107 E CA 1.424 57.898 56.400 0.124 0.000 0.804 107 E CB -0.223 29.573 29.700 0.159 0.000 0.741 107 E HN 0.615 nan 8.360 nan 0.000 0.458 108 K N 0.418 120.868 120.400 0.083 0.000 2.148 108 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 108 K C 1.912 178.547 176.600 0.059 0.000 1.050 108 K CA 1.013 57.339 56.287 0.065 0.000 0.942 108 K CB -0.109 32.427 32.500 0.060 0.000 0.724 108 K HN 0.168 nan 8.250 nan 0.000 0.446 109 N N 0.215 118.953 118.700 0.064 0.000 2.135 109 N HA -0.113 4.625 4.740 -0.004 0.000 0.186 109 N C 1.753 177.299 175.510 0.060 0.000 1.027 109 N CA 0.843 53.927 53.050 0.058 0.000 0.849 109 N CB 0.056 38.582 38.487 0.064 0.000 1.002 109 N HN -0.107 nan 8.380 nan 0.000 0.425 110 V N 1.760 121.719 119.914 0.074 0.000 2.392 110 V HA -0.233 3.885 4.120 -0.004 0.000 0.249 110 V C 2.038 178.170 176.094 0.064 0.000 1.059 110 V CA 1.616 63.962 62.300 0.077 0.000 1.051 110 V CB -0.720 31.161 31.823 0.096 0.000 0.658 110 V HN 0.372 nan 8.190 nan 0.000 0.455 111 N N 0.177 118.915 118.700 0.064 0.000 2.106 111 N HA -0.214 4.524 4.740 -0.004 0.000 0.188 111 N C 1.866 177.403 175.510 0.044 0.000 1.029 111 N CA 1.685 54.769 53.050 0.056 0.000 0.848 111 N CB -0.261 38.258 38.487 0.053 0.000 1.007 111 N HN 0.435 nan 8.380 nan 0.000 0.423 112 Q N 0.317 120.141 119.800 0.040 0.000 2.061 112 Q HA -0.102 4.236 4.340 -0.004 0.000 0.204 112 Q C 2.112 178.131 176.000 0.032 0.000 0.984 112 Q CA 2.014 57.837 55.803 0.033 0.000 0.846 112 Q CB -1.071 27.686 28.738 0.030 0.000 0.902 112 Q HN 0.369 nan 8.270 nan 0.000 0.421 113 S N -0.960 114.759 115.700 0.032 0.000 2.359 113 S HA -0.138 4.330 4.470 -0.004 0.000 0.224 113 S C 1.843 176.458 174.600 0.025 0.000 1.035 113 S CA 1.458 59.674 58.200 0.025 0.000 1.018 113 S CB -0.351 62.865 63.200 0.026 0.000 0.876 113 S HN 0.494 nan 8.310 nan 0.000 0.448 114 L N 0.773 122.012 121.223 0.027 0.000 2.141 114 L HA -0.039 4.299 4.340 -0.004 0.000 0.209 114 L C 2.427 179.337 176.870 0.067 0.000 1.094 114 L CA 0.860 55.717 54.840 0.028 0.000 0.763 114 L CB -0.441 41.639 42.059 0.035 0.000 0.908 114 L HN 0.345 nan 8.230 nan 0.000 0.437 115 L N -0.590 120.667 121.223 0.057 0.000 2.046 115 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 115 L C 2.506 179.428 176.870 0.086 0.000 1.077 115 L CA 1.351 56.228 54.840 0.062 0.000 0.747 115 L CB -0.465 41.610 42.059 0.027 0.000 0.896 115 L HN 0.273 nan 8.230 nan 0.000 0.432 116 E N -0.117 120.118 120.200 0.058 0.000 2.110 116 E HA -0.251 4.097 4.350 -0.004 0.000 0.193 116 E C 2.075 178.710 176.600 0.057 0.000 0.988 116 E CA 0.932 57.363 56.400 0.051 0.000 0.804 116 E CB -0.156 29.561 29.700 0.030 0.000 0.745 116 E HN 0.228 nan 8.360 nan 0.000 0.458 117 L N 1.125 122.381 121.223 0.055 0.000 2.046 117 L HA -0.199 4.138 4.340 -0.004 0.000 0.208 117 L C 2.278 179.187 176.870 0.065 0.000 1.077 117 L CA 1.909 56.775 54.840 0.043 0.000 0.747 117 L CB -0.657 41.417 42.059 0.025 0.000 0.896 117 L HN 0.233 nan 8.230 nan 0.000 0.432 118 H N -0.128 118.953 119.070 0.019 0.000 2.389 118 H HA -0.147 4.407 4.556 -0.004 0.000 0.299 118 H C 2.153 177.497 175.328 0.026 0.000 1.081 118 H CA 1.785 57.850 56.048 0.029 0.000 1.345 118 H CB 0.323 30.102 29.762 0.028 0.000 1.393 118 H HN 0.365 nan 8.280 nan 0.000 0.520 119 K N 0.080 120.588 120.400 0.181 0.000 2.057 119 K HA -0.122 4.195 4.320 -0.004 0.000 0.206 119 K C 2.288 178.912 176.600 0.039 0.000 1.050 119 K CA 0.959 57.318 56.287 0.119 0.000 0.935 119 K CB -0.101 32.452 32.500 0.088 0.000 0.715 119 K HN 0.137 nan 8.250 nan 0.000 0.439 120 L N 0.775 122.010 121.223 0.021 0.000 2.131 120 L HA -0.108 4.230 4.340 -0.004 0.000 0.210 120 L C 2.028 178.884 176.870 -0.022 0.000 1.092 120 L CA 1.777 56.616 54.840 -0.003 0.000 0.759 120 L CB -0.474 41.582 42.059 -0.006 0.000 0.903 120 L HN 0.088 nan 8.230 nan 0.000 0.435 121 A N -1.841 120.949 122.820 -0.050 0.000 1.929 121 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 121 A C 2.222 179.759 177.584 -0.077 0.000 1.176 121 A CA 1.856 53.851 52.037 -0.069 0.000 0.628 121 A CB -0.973 17.951 19.000 -0.126 0.000 0.816 121 A HN 0.481 nan 8.150 nan 0.000 0.444 122 T N 0.326 114.823 114.554 -0.094 0.000 2.737 122 T HA -0.108 4.240 4.350 -0.004 0.000 0.265 122 T C 1.462 176.159 174.700 -0.006 0.000 1.038 122 T CA 1.613 63.688 62.100 -0.042 0.000 1.144 122 T CB -0.404 68.476 68.868 0.021 0.000 0.866 122 T HN 0.445 nan 8.240 nan 0.000 0.434 123 D N 0.940 121.340 120.400 -0.000 0.000 2.144 123 D HA -0.038 4.600 4.640 -0.004 0.000 0.199 123 D C 1.918 178.217 176.300 -0.002 0.000 0.984 123 D CA 0.870 54.872 54.000 0.004 0.000 0.834 123 D CB -0.062 40.741 40.800 0.004 0.000 0.955 123 D HN 0.145 nan 8.370 nan 0.000 0.465 124 K N 0.776 121.171 120.400 -0.008 0.000 2.505 124 K HA 0.058 4.376 4.320 -0.004 0.000 0.192 124 K C -0.088 176.515 176.600 0.006 0.000 1.025 124 K CA -0.153 56.131 56.287 -0.005 0.000 1.086 124 K CB -0.260 32.232 32.500 -0.015 0.000 0.840 124 K HN 0.081 nan 8.250 nan 0.000 0.514 125 N N 2.680 121.383 118.700 0.006 0.000 2.667 125 N HA -0.203 4.534 4.740 -0.004 0.000 0.263 125 N C -0.921 174.605 175.510 0.027 0.000 1.038 125 N CA 0.801 53.859 53.050 0.014 0.000 0.749 125 N CB -0.735 37.761 38.487 0.016 0.000 0.892 125 N HN 0.271 nan 8.380 nan 0.000 0.546 126 D N 0.179 120.595 120.400 0.028 0.000 2.412 126 D HA 0.240 4.878 4.640 -0.004 0.000 0.276 126 D C -1.191 175.141 176.300 0.054 0.000 1.196 126 D CA -1.846 52.192 54.000 0.064 0.000 0.905 126 D CB 1.069 41.930 40.800 0.102 0.000 1.081 126 D HN 0.108 nan 8.370 nan 0.000 0.502 127 P HA -0.234 nan 4.420 nan 0.000 0.216 127 P C 1.329 178.674 177.300 0.076 0.000 1.153 127 P CA 1.253 64.383 63.100 0.051 0.000 0.858 127 P CB 0.346 32.081 31.700 0.057 0.000 0.789 128 H N 0.101 119.185 119.070 0.024 0.000 2.290 128 H HA -0.130 4.424 4.556 -0.004 0.000 0.298 128 H C 2.001 177.372 175.328 0.071 0.000 1.087 128 H CA 1.701 57.772 56.048 0.038 0.000 1.291 128 H CB -0.849 28.918 29.762 0.008 0.000 1.369 128 H HN -0.067 nan 8.280 nan 0.000 0.492 129 L N -0.130 121.150 121.223 0.095 0.000 2.131 129 L HA -0.134 4.204 4.340 -0.004 0.000 0.210 129 L C 2.296 179.176 176.870 0.017 0.000 1.092 129 L CA 1.454 56.330 54.840 0.059 0.000 0.759 129 L CB -0.951 41.184 42.059 0.127 0.000 0.903 129 L HN 0.518 nan 8.230 nan 0.000 0.435 130 C N -0.506 118.761 119.300 -0.055 0.000 2.462 130 C HA -0.135 4.322 4.460 -0.004 0.000 0.278 130 C C 2.506 177.504 174.990 0.014 0.000 1.253 130 C CA 0.951 59.871 59.018 -0.164 0.000 1.713 130 C CB -0.884 26.725 27.740 -0.218 0.000 2.049 130 C HN 0.696 nan 8.230 nan 0.000 0.477 131 D N -0.164 120.237 120.400 0.003 0.000 2.092 131 D HA -0.205 4.433 4.640 -0.004 0.000 0.193 131 D C 1.892 178.160 176.300 -0.052 0.000 0.994 131 D CA 1.357 55.349 54.000 -0.012 0.000 0.828 131 D CB -0.405 40.372 40.800 -0.038 0.000 0.963 131 D HN 0.439 nan 8.370 nan 0.000 0.450 132 F N 0.698 120.506 119.950 -0.238 0.000 2.115 132 F HA -0.186 4.339 4.527 -0.004 0.000 0.300 132 F C 1.994 177.785 175.800 -0.015 0.000 1.092 132 F CA 1.616 59.482 58.000 -0.223 0.000 1.245 132 F CB -0.175 38.680 39.000 -0.242 0.000 0.995 132 F HN 0.069 nan 8.300 nan 0.000 0.481 133 I N -0.222 120.455 120.570 0.179 0.000 2.406 133 I HA -0.199 3.969 4.170 -0.004 0.000 0.249 133 I C 2.152 178.365 176.117 0.159 0.000 1.122 133 I CA 1.175 62.604 61.300 0.215 0.000 1.431 133 I CB -0.663 37.469 38.000 0.220 0.000 1.087 133 I HN 0.138 nan 8.210 nan 0.000 0.424 134 E N 0.749 121.025 120.200 0.127 0.000 2.085 134 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 134 E C 2.093 178.695 176.600 0.005 0.000 0.994 134 E CA 2.115 58.564 56.400 0.082 0.000 0.801 134 E CB -0.140 29.611 29.700 0.087 0.000 0.743 134 E HN 0.607 nan 8.360 nan 0.000 0.453 135 T N -3.046 111.454 114.554 -0.090 0.000 3.037 135 T HA 0.035 4.383 4.350 -0.004 0.000 0.252 135 T C 1.431 176.075 174.700 -0.092 0.000 1.073 135 T CA 0.476 62.495 62.100 -0.135 0.000 1.091 135 T CB -0.133 68.594 68.868 -0.235 0.000 0.935 135 T HN 0.255 nan 8.240 nan 0.000 0.488 136 H N -1.270 117.672 119.070 -0.213 0.000 2.622 136 H HA 0.321 4.875 4.556 -0.004 0.000 0.269 136 H C 0.602 175.672 175.328 -0.431 0.000 0.977 136 H CA 0.175 56.014 56.048 -0.349 0.000 1.179 136 H CB 0.559 29.939 29.762 -0.637 0.000 1.458 136 H HN 0.335 nan 8.280 nan 0.000 0.531 137 Y N -1.412 118.895 120.300 0.011 0.000 2.844 137 Y HA 0.066 4.614 4.550 -0.003 0.000 0.256 137 Y C 1.874 177.765 175.900 -0.016 0.000 1.134 137 Y CA -0.269 57.820 58.100 -0.017 0.000 1.209 137 Y CB 0.071 38.526 38.460 -0.008 0.000 1.418 137 Y HN -0.083 nan 8.280 nan 0.000 0.459 138 L N 1.089 122.412 121.223 0.165 0.000 1.956 138 L HA -0.316 4.022 4.340 -0.004 0.000 0.216 138 L C 1.864 178.758 176.870 0.040 0.000 1.073 138 L CA 2.559 57.447 54.840 0.080 0.000 0.762 138 L CB -0.835 41.251 42.059 0.046 0.000 0.889 138 L HN 0.440 nan 8.230 nan 0.000 0.433 139 N N -0.722 117.993 118.700 0.025 0.000 2.309 139 N HA -0.175 4.563 4.740 -0.004 0.000 0.182 139 N C 1.823 177.339 175.510 0.010 0.000 1.018 139 N CA 1.264 54.320 53.050 0.011 0.000 0.876 139 N CB -1.005 37.484 38.487 0.003 0.000 0.972 139 N HN 0.358 nan 8.380 nan 0.000 0.434 140 C N -0.165 119.140 119.300 0.008 0.000 2.457 140 C HA 0.126 4.584 4.460 -0.004 0.000 0.278 140 C C 2.471 177.466 174.990 0.009 0.000 1.309 140 C CA 0.476 59.494 59.018 0.000 0.000 1.735 140 C CB -0.972 26.754 27.740 -0.025 0.000 1.992 140 C HN 0.390 nan 8.230 nan 0.000 0.493 141 Q N 0.422 120.232 119.800 0.016 0.000 2.172 141 Q HA -0.061 4.277 4.340 -0.004 0.000 0.200 141 Q C 2.393 178.415 176.000 0.036 0.000 0.964 141 Q CA 1.395 57.217 55.803 0.032 0.000 0.855 141 Q CB -0.409 28.360 28.738 0.052 0.000 0.918 141 Q HN 0.653 nan 8.270 nan 0.000 0.444 142 V N 0.045 119.975 119.914 0.026 0.000 2.237 142 V HA -0.310 3.808 4.120 -0.004 0.000 0.245 142 V C 2.511 178.616 176.094 0.019 0.000 1.046 142 V CA 1.690 64.002 62.300 0.020 0.000 1.007 142 V CB -0.843 30.987 31.823 0.011 0.000 0.638 142 V HN 0.350 nan 8.190 nan 0.000 0.445 143 C N 0.330 119.639 119.300 0.014 0.000 2.396 143 C HA -0.204 4.254 4.460 -0.004 0.000 0.277 143 C C 3.091 178.093 174.990 0.020 0.000 1.231 143 C CA 0.942 59.966 59.018 0.010 0.000 1.775 143 C CB -1.482 26.264 27.740 0.010 0.000 2.036 143 C HN 0.663 nan 8.230 nan 0.000 0.484 144 A N 0.365 123.206 122.820 0.036 0.000 1.877 144 A HA -0.140 4.178 4.320 -0.004 0.000 0.216 144 A C 2.005 179.630 177.584 0.069 0.000 1.186 144 A CA 1.819 53.892 52.037 0.060 0.000 0.620 144 A CB -0.578 18.465 19.000 0.071 0.000 0.822 144 A HN 0.604 nan 8.150 nan 0.000 0.443 145 I N -0.772 119.833 120.570 0.059 0.000 2.202 145 I HA -0.232 3.936 4.170 -0.004 0.000 0.242 145 I C 2.516 178.649 176.117 0.026 0.000 1.091 145 I CA 1.806 63.140 61.300 0.058 0.000 1.368 145 I CB -0.251 37.779 38.000 0.051 0.000 1.058 145 I HN 0.266 nan 8.210 nan 0.000 0.410 146 K N 1.074 121.478 120.400 0.005 0.000 2.063 146 K HA -0.168 4.150 4.320 -0.004 0.000 0.208 146 K C 2.095 178.650 176.600 -0.074 0.000 1.048 146 K CA 1.871 58.144 56.287 -0.022 0.000 0.928 146 K CB -0.614 31.874 32.500 -0.019 0.000 0.713 146 K HN 0.334 nan 8.250 nan 0.000 0.442 147 C N 0.113 119.359 119.300 -0.090 0.000 2.473 147 C HA 0.000 4.458 4.460 -0.004 0.000 0.279 147 C C 2.543 177.287 174.990 -0.410 0.000 1.250 147 C CA 0.617 59.490 59.018 -0.240 0.000 1.713 147 C CB -1.050 26.623 27.740 -0.112 0.000 2.066 147 C HN 0.494 nan 8.230 nan 0.000 0.474 148 L N 1.015 122.174 121.223 -0.106 0.000 2.081 148 L HA -0.155 4.183 4.340 -0.004 0.000 0.212 148 L C 2.744 179.620 176.870 0.009 0.000 1.080 148 L CA 1.827 56.697 54.840 0.050 0.000 0.754 148 L CB -1.096 41.072 42.059 0.182 0.000 0.893 148 L HN 0.584 nan 8.230 nan 0.000 0.433 149 G N -0.625 108.162 108.800 -0.022 0.000 2.421 149 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.216 149 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.216 149 G C 1.105 175.991 174.900 -0.023 0.000 1.171 149 G CA 0.861 45.961 45.100 -0.001 0.000 0.775 149 G HN 0.298 nan 8.290 nan 0.000 0.543 150 D N 0.210 120.551 120.400 -0.098 0.000 2.133 150 D HA -0.104 4.534 4.640 -0.004 0.000 0.195 150 D C 2.251 178.575 176.300 0.040 0.000 0.997 150 D CA 0.987 54.948 54.000 -0.064 0.000 0.840 150 D CB -0.377 40.346 40.800 -0.128 0.000 0.947 150 D HN 0.312 nan 8.370 nan 0.000 0.452 151 H N 0.206 119.314 119.070 0.063 0.000 2.290 151 H HA -0.052 4.502 4.556 -0.004 0.000 0.298 151 H C 2.517 177.779 175.328 -0.111 0.000 1.087 151 H CA 0.802 56.874 56.048 0.041 0.000 1.291 151 H CB -0.838 28.953 29.762 0.047 0.000 1.369 151 H HN 0.025 nan 8.280 nan 0.000 0.492 152 V N 0.753 120.723 119.914 0.094 0.000 2.282 152 V HA -0.303 3.815 4.120 -0.004 0.000 0.249 152 V C 2.508 178.603 176.094 0.001 0.000 1.057 152 V CA 2.397 64.719 62.300 0.035 0.000 1.032 152 V CB -1.042 30.820 31.823 0.065 0.000 0.645 152 V HN 0.462 nan 8.190 nan 0.000 0.447 153 T N -0.082 114.484 114.554 0.021 0.000 2.622 153 T HA -0.228 4.120 4.350 -0.004 0.000 0.266 153 T C 1.759 176.467 174.700 0.014 0.000 1.047 153 T CA 2.165 64.276 62.100 0.019 0.000 1.159 153 T CB -0.553 68.331 68.868 0.027 0.000 0.863 153 T HN 0.600 nan 8.240 nan 0.000 0.422 154 N N 0.565 119.289 118.700 0.040 0.000 2.061 154 N HA -0.065 4.673 4.740 -0.004 0.000 0.193 154 N C 1.883 177.373 175.510 -0.035 0.000 1.030 154 N CA 0.998 54.088 53.050 0.067 0.000 0.856 154 N CB -0.300 38.343 38.487 0.260 0.000 1.023 154 N HN 0.236 nan 8.380 nan 0.000 0.424 155 L N 0.755 121.842 121.223 -0.226 0.000 2.046 155 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 155 L C 2.618 179.439 176.870 -0.082 0.000 1.077 155 L CA 1.071 55.757 54.840 -0.256 0.000 0.747 155 L CB -0.273 41.568 42.059 -0.363 0.000 0.896 155 L HN 0.185 nan 8.230 nan 0.000 0.432 156 R N 0.182 120.653 120.500 -0.048 0.000 2.073 156 R HA -0.159 4.179 4.340 -0.004 0.000 0.234 156 R C 2.148 178.450 176.300 0.003 0.000 1.134 156 R CA 1.413 57.508 56.100 -0.010 0.000 0.952 156 R CB -0.042 30.259 30.300 0.002 0.000 0.850 156 R HN 0.309 nan 8.270 nan 0.000 0.433 157 K N -0.338 120.067 120.400 0.009 0.000 2.432 157 K HA -0.008 4.310 4.320 -0.004 0.000 0.196 157 K C 1.719 178.334 176.600 0.025 0.000 1.038 157 K CA 0.705 57.004 56.287 0.018 0.000 0.986 157 K CB 0.170 32.684 32.500 0.023 0.000 0.782 157 K HN 0.217 nan 8.250 nan 0.000 0.485 158 M N -0.781 118.835 119.600 0.027 0.000 2.509 158 M HA 0.073 4.551 4.480 -0.004 0.000 0.250 158 M C 0.619 176.943 176.300 0.040 0.000 1.132 158 M CA 0.502 55.828 55.300 0.043 0.000 1.080 158 M CB 0.898 33.538 32.600 0.068 0.000 1.408 158 M HN 0.323 nan 8.290 nan 0.000 0.484 159 G N 1.042 109.859 108.800 0.027 0.000 2.145 159 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.176 159 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.176 159 G C -0.114 174.803 174.900 0.029 0.000 1.013 159 G CA -0.137 44.980 45.100 0.028 0.000 0.689 159 G HN 0.609 nan 8.290 nan 0.000 0.506 160 A N 0.395 123.226 122.820 0.019 0.000 2.293 160 A HA 0.885 5.203 4.320 -0.004 0.000 0.302 160 A C -0.566 177.031 177.584 0.021 0.000 1.119 160 A CA -0.968 51.081 52.037 0.020 0.000 0.823 160 A CB 1.186 20.185 19.000 -0.000 0.000 1.097 160 A HN 0.140 nan 8.150 nan 0.000 0.491 161 P HA 0.043 nan 4.420 nan 0.000 0.267 161 P C 0.615 177.936 177.300 0.035 0.000 1.289 161 P CA 0.199 63.320 63.100 0.035 0.000 0.866 161 P CB 0.494 32.220 31.700 0.043 0.000 1.309 162 E N 0.749 120.967 120.200 0.029 0.000 2.070 162 E HA -0.132 4.216 4.350 -0.004 0.000 0.197 162 E C 0.848 177.467 176.600 0.030 0.000 1.004 162 E CA 0.996 57.412 56.400 0.026 0.000 0.805 162 E CB -1.322 28.391 29.700 0.022 0.000 0.744 162 E HN 0.126 nan 8.360 nan 0.000 0.451 163 S N 0.552 116.274 115.700 0.036 0.000 2.448 163 S HA 0.384 4.852 4.470 -0.004 0.000 0.279 163 S C 0.980 175.616 174.600 0.060 0.000 1.195 163 S CA -0.014 58.213 58.200 0.044 0.000 1.051 163 S CB 1.013 64.243 63.200 0.049 0.000 0.948 163 S HN 0.316 nan 8.310 nan 0.000 0.493 164 G N 4.414 113.249 108.800 0.057 0.000 2.430 164 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.216 164 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.216 164 G C 1.181 176.153 174.900 0.119 0.000 1.146 164 G CA 0.427 45.572 45.100 0.075 0.000 0.793 164 G HN 0.675 nan 8.290 nan 0.000 0.537 165 L N 1.435 122.716 121.223 0.097 0.000 2.127 165 L HA 0.102 4.440 4.340 -0.004 0.000 0.211 165 L C 2.950 179.946 176.870 0.209 0.000 1.089 165 L CA 1.959 56.881 54.840 0.137 0.000 0.757 165 L CB -0.577 41.532 42.059 0.084 0.000 0.899 165 L HN 0.225 nan 8.230 nan 0.000 0.434 166 A N -0.663 122.252 122.820 0.158 0.000 1.845 166 A HA -0.205 4.112 4.320 -0.004 0.000 0.215 166 A C 2.124 179.846 177.584 0.229 0.000 1.195 166 A CA 1.704 53.841 52.037 0.167 0.000 0.616 166 A CB -0.708 18.355 19.000 0.105 0.000 0.832 166 A HN 0.569 nan 8.150 nan 0.000 0.443 167 E N -1.511 118.808 120.200 0.198 0.000 2.130 167 E HA -0.258 4.090 4.350 -0.004 0.000 0.196 167 E C 1.866 178.674 176.600 0.345 0.000 0.998 167 E CA 1.664 58.208 56.400 0.240 0.000 0.806 167 E CB -0.381 29.379 29.700 0.100 0.000 0.738 167 E HN 0.799 nan 8.360 nan 0.000 0.459 168 Y N 1.514 121.920 120.300 0.177 0.000 2.145 168 Y HA -0.193 4.355 4.550 -0.003 0.000 0.286 168 Y C 2.083 178.085 175.900 0.171 0.000 1.145 168 Y CA 1.422 59.617 58.100 0.158 0.000 1.148 168 Y CB -0.250 38.271 38.460 0.102 0.000 0.981 168 Y HN -0.083 nan 8.280 nan 0.000 0.507 169 L N -1.342 120.017 121.223 0.227 0.000 2.056 169 L HA -0.183 4.154 4.340 -0.004 0.000 0.207 169 L C 2.362 179.327 176.870 0.160 0.000 1.078 169 L CA 1.510 56.457 54.840 0.178 0.000 0.749 169 L CB -0.794 41.431 42.059 0.276 0.000 0.901 169 L HN 0.280 nan 8.230 nan 0.000 0.433 170 F N 1.477 121.468 119.950 0.068 0.000 2.126 170 F HA -0.309 4.216 4.527 -0.003 0.000 0.299 170 F C 2.207 177.937 175.800 -0.117 0.000 1.096 170 F CA 2.124 60.127 58.000 0.006 0.000 1.255 170 F CB -0.218 38.813 39.000 0.052 0.000 0.997 170 F HN 0.193 nan 8.300 nan 0.000 0.479 171 D N -0.235 120.232 120.400 0.111 0.000 2.123 171 D HA -0.207 4.431 4.640 -0.004 0.000 0.196 171 D C 2.048 178.144 176.300 -0.341 0.000 0.992 171 D CA 1.514 55.446 54.000 -0.115 0.000 0.833 171 D CB 0.019 40.916 40.800 0.162 0.000 0.954 171 D HN 0.089 nan 8.370 nan 0.000 0.455 172 K N -0.407 119.777 120.400 -0.360 0.000 2.076 172 K HA -0.066 4.252 4.320 -0.004 0.000 0.204 172 K C 2.240 178.553 176.600 -0.478 0.000 1.051 172 K CA 1.003 57.021 56.287 -0.449 0.000 0.949 172 K CB -0.506 31.656 32.500 -0.564 0.000 0.726 172 K HN 0.492 nan 8.250 nan 0.000 0.443 173 H N -0.109 118.774 119.070 -0.311 0.000 2.384 173 H HA 0.063 4.617 4.556 -0.004 0.000 0.300 173 H C 1.688 176.777 175.328 -0.399 0.000 1.057 173 H CA 1.272 57.146 56.048 -0.290 0.000 1.370 173 H CB 0.404 30.043 29.762 -0.205 0.000 1.417 173 H HN 0.114 nan 8.280 nan 0.000 0.527 174 T N 0.901 115.124 114.554 -0.551 0.000 2.925 174 T HA 0.097 4.445 4.350 -0.004 0.000 0.245 174 T C 2.198 176.479 174.700 -0.699 0.000 1.025 174 T CA 0.203 61.866 62.100 -0.729 0.000 1.149 174 T CB 0.024 68.088 68.868 -1.341 0.000 0.866 174 T HN 0.094 nan 8.240 nan 0.000 0.437 175 L N 0.860 121.569 121.223 -0.857 0.000 2.492 175 L HA 0.283 4.621 4.340 -0.004 0.000 0.223 175 L C 1.555 178.154 176.870 -0.453 0.000 1.132 175 L CA -0.283 54.136 54.840 -0.703 0.000 0.850 175 L CB -0.512 41.003 42.059 -0.905 0.000 0.966 175 L HN 0.186 nan 8.230 nan 0.000 0.454 176 G N 0.000 108.554 108.800 -0.409 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 176 G CA 0.000 44.917 45.100 -0.306 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925