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 3ajq_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IKKPDCDDWE SGLNAMECAL DATA SEQUENCE HLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNQQVKA 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 0.000 174.698 174.700 -0.003 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 6 S N 2.282 117.983 115.700 0.002 0.000 2.552 6 S HA 0.066 4.535 4.470 -0.002 0.000 0.289 6 S C 1.707 176.302 174.600 -0.009 0.000 1.304 6 S CA 0.741 58.940 58.200 -0.002 0.000 1.063 6 S CB 0.685 63.885 63.200 -0.000 0.000 0.848 6 S HN 0.782 nan 8.310 nan 0.000 0.499 7 Q N 3.429 123.221 119.800 -0.013 0.000 2.364 7 Q HA -0.074 4.265 4.340 -0.002 0.000 0.207 7 Q C 1.434 177.420 176.000 -0.023 0.000 0.970 7 Q CA 1.685 57.478 55.803 -0.016 0.000 0.888 7 Q CB -0.471 28.258 28.738 -0.015 0.000 0.951 7 Q HN 0.724 nan 8.270 nan 0.000 0.469 8 V N -2.186 117.709 119.914 -0.031 0.000 3.471 8 V HA 0.201 4.319 4.120 -0.002 0.000 0.258 8 V C 1.118 177.178 176.094 -0.056 0.000 1.192 8 V CA -0.140 62.130 62.300 -0.049 0.000 1.116 8 V CB -0.453 31.330 31.823 -0.066 0.000 0.792 8 V HN 0.174 nan 8.190 nan 0.000 0.459 9 R N 1.802 122.283 120.500 -0.033 0.000 2.522 9 R HA 0.309 4.648 4.340 -0.002 0.000 0.284 9 R C -0.243 176.055 176.300 -0.004 0.000 1.032 9 R CA 0.334 56.427 56.100 -0.012 0.000 1.049 9 R CB 0.182 30.502 30.300 0.033 0.000 0.956 9 R HN 0.733 nan 8.270 nan 0.000 0.422 10 Q N 3.601 123.402 119.800 0.002 0.000 2.313 10 Q HA 0.068 4.407 4.340 -0.002 0.000 0.260 10 Q C -1.080 174.948 176.000 0.047 0.000 0.972 10 Q CA -0.540 55.269 55.803 0.010 0.000 0.886 10 Q CB 1.162 29.888 28.738 -0.021 0.000 1.373 10 Q HN 0.791 nan 8.270 nan 0.000 0.416 11 N N 2.147 120.887 118.700 0.066 0.000 2.725 11 N HA -0.258 4.480 4.740 -0.002 0.000 0.249 11 N C -2.150 173.470 175.510 0.184 0.000 1.103 11 N CA 1.021 54.129 53.050 0.096 0.000 0.707 11 N CB -0.874 37.657 38.487 0.073 0.000 1.043 11 N HN 0.564 nan 8.380 nan 0.000 0.553 12 Y N 1.295 121.599 120.300 0.007 0.000 2.447 12 Y HA 0.365 4.914 4.550 -0.002 0.000 0.325 12 Y C -0.005 175.911 175.900 0.026 0.000 0.976 12 Y CA -1.193 56.918 58.100 0.017 0.000 1.280 12 Y CB 0.214 38.665 38.460 -0.014 0.000 1.104 12 Y HN 0.183 nan 8.280 nan 0.000 0.486 13 H N 4.917 123.852 119.070 -0.224 0.000 2.707 13 H HA 0.034 4.589 4.556 -0.002 0.000 0.359 13 H C 1.017 176.140 175.328 -0.341 0.000 1.113 13 H CA 0.979 56.898 56.048 -0.215 0.000 1.422 13 H CB 1.391 31.066 29.762 -0.146 0.000 1.443 13 H HN 0.910 nan 8.280 nan 0.000 0.591 14 Q N 2.554 122.118 119.800 -0.393 0.000 2.181 14 Q HA -0.170 4.169 4.340 -0.002 0.000 0.205 14 Q C 0.591 176.562 176.000 -0.048 0.000 0.980 14 Q CA 1.871 57.544 55.803 -0.215 0.000 0.862 14 Q CB 0.127 28.734 28.738 -0.219 0.000 0.905 14 Q HN 0.561 nan 8.270 nan 0.000 0.429 15 D N 0.794 121.350 120.400 0.259 0.000 2.144 15 D HA -0.059 4.580 4.640 -0.002 0.000 0.200 15 D C 1.904 178.172 176.300 -0.052 0.000 0.978 15 D CA 1.357 55.405 54.000 0.081 0.000 0.833 15 D CB -0.078 40.726 40.800 0.007 0.000 0.961 15 D HN 0.255 nan 8.370 nan 0.000 0.470 16 S N 0.398 116.026 115.700 -0.120 0.000 2.355 16 S HA -0.158 4.310 4.470 -0.002 0.000 0.222 16 S C 1.837 176.285 174.600 -0.253 0.000 1.031 16 S CA 0.909 58.989 58.200 -0.201 0.000 0.993 16 S CB -0.139 62.900 63.200 -0.268 0.000 0.859 16 S HN 0.359 nan 8.310 nan 0.000 0.453 17 E N 1.448 121.364 120.200 -0.473 0.000 2.070 17 E HA -0.238 4.110 4.350 -0.002 0.000 0.197 17 E C 2.117 178.682 176.600 -0.058 0.000 1.004 17 E CA 1.299 57.549 56.400 -0.250 0.000 0.805 17 E CB -0.289 29.264 29.700 -0.246 0.000 0.744 17 E HN 0.474 nan 8.360 nan 0.000 0.451 18 A N 1.070 123.847 122.820 -0.070 0.000 1.902 18 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 18 A C 2.415 180.000 177.584 0.002 0.000 1.181 18 A CA 1.916 53.937 52.037 -0.027 0.000 0.623 18 A CB -0.823 18.151 19.000 -0.045 0.000 0.818 18 A HN 0.443 nan 8.150 nan 0.000 0.443 19 A N -0.155 122.656 122.820 -0.014 0.000 1.933 19 A HA -0.066 4.252 4.320 -0.002 0.000 0.218 19 A C 2.014 179.612 177.584 0.023 0.000 1.175 19 A CA 1.573 53.611 52.037 0.002 0.000 0.628 19 A CB -0.467 18.525 19.000 -0.012 0.000 0.814 19 A HN 0.418 nan 8.150 nan 0.000 0.444 20 I N 0.612 121.201 120.570 0.032 0.000 2.252 20 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 20 I C 1.889 178.048 176.117 0.069 0.000 1.102 20 I CA 1.244 62.577 61.300 0.055 0.000 1.385 20 I CB -1.487 36.569 38.000 0.093 0.000 1.064 20 I HN 0.328 nan 8.210 nan 0.000 0.414 21 N N 1.163 119.913 118.700 0.084 0.000 2.104 21 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 21 N C 1.921 177.494 175.510 0.105 0.000 1.024 21 N CA 1.136 54.255 53.050 0.115 0.000 0.853 21 N CB -0.294 38.296 38.487 0.171 0.000 1.008 21 N HN 0.407 nan 8.380 nan 0.000 0.424 22 R N 0.426 120.977 120.500 0.084 0.000 2.096 22 R HA -0.109 4.229 4.340 -0.002 0.000 0.235 22 R C 2.097 178.436 176.300 0.065 0.000 1.127 22 R CA 1.034 57.177 56.100 0.072 0.000 0.968 22 R CB -0.181 30.149 30.300 0.049 0.000 0.861 22 R HN 0.205 nan 8.270 nan 0.000 0.440 23 Q N 1.128 120.961 119.800 0.055 0.000 2.119 23 Q HA -0.063 4.276 4.340 -0.002 0.000 0.201 23 Q C 1.847 177.895 176.000 0.081 0.000 0.972 23 Q CA 1.350 57.184 55.803 0.051 0.000 0.847 23 Q CB -0.104 28.639 28.738 0.008 0.000 0.903 23 Q HN 0.319 nan 8.270 nan 0.000 0.433 24 I N 0.668 121.290 120.570 0.086 0.000 2.208 24 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 24 I C 2.404 178.588 176.117 0.110 0.000 1.097 24 I CA 1.436 62.798 61.300 0.104 0.000 1.363 24 I CB -0.513 37.542 38.000 0.091 0.000 1.051 24 I HN 0.410 nan 8.210 nan 0.000 0.413 25 N N 1.112 119.871 118.700 0.098 0.000 2.120 25 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 25 N C 2.027 177.627 175.510 0.151 0.000 1.024 25 N CA 1.312 54.425 53.050 0.104 0.000 0.852 25 N CB -0.006 38.529 38.487 0.080 0.000 1.003 25 N HN 0.186 nan 8.380 nan 0.000 0.424 26 L N 2.231 123.537 121.223 0.140 0.000 2.046 26 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 26 L C 2.167 179.185 176.870 0.247 0.000 1.077 26 L CA 1.649 56.599 54.840 0.183 0.000 0.747 26 L CB -0.645 41.489 42.059 0.126 0.000 0.896 26 L HN 0.096 nan 8.230 nan 0.000 0.432 27 E N -0.334 119.992 120.200 0.211 0.000 2.072 27 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 27 E C 2.321 179.044 176.600 0.205 0.000 0.985 27 E CA 1.391 57.932 56.400 0.235 0.000 0.801 27 E CB -0.390 29.466 29.700 0.260 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 L N -0.063 121.270 121.223 0.183 0.000 2.056 28 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 28 L C 2.606 179.594 176.870 0.196 0.000 1.078 28 L CA 1.224 56.154 54.840 0.150 0.000 0.749 28 L CB -0.564 41.560 42.059 0.109 0.000 0.901 28 L HN 0.123 nan 8.230 nan 0.000 0.433 29 Y N 0.790 121.170 120.300 0.133 0.000 2.165 29 Y HA -0.325 4.224 4.550 -0.002 0.000 0.286 29 Y C 2.507 178.505 175.900 0.163 0.000 1.155 29 Y CA 1.565 59.767 58.100 0.169 0.000 1.164 29 Y CB -0.151 38.386 38.460 0.128 0.000 0.978 29 Y HN 0.111 nan 8.280 nan 0.000 0.513 30 A N -0.137 122.739 122.820 0.093 0.000 1.933 30 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 30 A C 2.446 180.050 177.584 0.033 0.000 1.175 30 A CA 2.143 54.172 52.037 -0.012 0.000 0.628 30 A CB -1.413 17.681 19.000 0.157 0.000 0.814 30 A HN 0.643 nan 8.150 nan 0.000 0.444 31 S N -1.754 114.018 115.700 0.119 0.000 2.382 31 S HA -0.221 4.247 4.470 -0.002 0.000 0.228 31 S C 2.000 176.703 174.600 0.171 0.000 1.027 31 S CA 1.555 59.843 58.200 0.148 0.000 0.991 31 S CB -0.684 62.582 63.200 0.111 0.000 0.823 31 S HN 0.535 nan 8.310 nan 0.000 0.469 32 Y N 2.428 122.696 120.300 -0.053 0.000 2.263 32 Y HA 0.068 4.617 4.550 -0.002 0.000 0.292 32 Y C 2.516 178.345 175.900 -0.118 0.000 1.130 32 Y CA 0.233 58.296 58.100 -0.062 0.000 1.179 32 Y CB -0.861 37.560 38.460 -0.065 0.000 0.998 32 Y HN 0.171 nan 8.280 nan 0.000 0.532 33 V N -0.746 119.032 119.914 -0.227 0.000 2.287 33 V HA -0.338 3.780 4.120 -0.002 0.000 0.248 33 V C 2.072 177.984 176.094 -0.304 0.000 1.053 33 V CA 2.130 64.222 62.300 -0.345 0.000 1.027 33 V CB -1.023 30.477 31.823 -0.537 0.000 0.646 33 V HN 0.293 nan 8.190 nan 0.000 0.447 34 Y N -0.673 119.520 120.300 -0.179 0.000 2.293 34 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 34 Y C 2.117 177.978 175.900 -0.064 0.000 1.137 34 Y CA 1.149 59.142 58.100 -0.178 0.000 1.202 34 Y CB -0.556 37.851 38.460 -0.088 0.000 0.990 34 Y HN 0.192 nan 8.280 nan 0.000 0.537 35 L N -0.894 120.441 121.223 0.186 0.000 2.017 35 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 35 L C 2.573 179.614 176.870 0.285 0.000 1.073 35 L CA 2.151 57.142 54.840 0.253 0.000 0.745 35 L CB -1.198 41.045 42.059 0.308 0.000 0.894 35 L HN 0.163 nan 8.230 nan 0.000 0.432 36 S N -0.998 114.803 115.700 0.168 0.000 2.356 36 S HA -0.231 4.238 4.470 -0.002 0.000 0.223 36 S C 2.057 176.770 174.600 0.187 0.000 1.032 36 S CA 1.761 60.084 58.200 0.205 0.000 1.005 36 S CB -0.271 63.030 63.200 0.169 0.000 0.867 36 S HN 0.521 nan 8.310 nan 0.000 0.449 37 M N 0.754 120.230 119.600 -0.206 0.000 2.108 37 M HA -0.098 4.380 4.480 -0.002 0.000 0.261 37 M C 2.584 178.975 176.300 0.152 0.000 1.066 37 M CA 1.687 56.658 55.300 -0.549 0.000 1.107 37 M CB -0.649 31.258 32.600 -1.155 0.000 1.356 37 M HN 0.461 nan 8.290 nan 0.000 0.406 38 S N -0.222 115.625 115.700 0.244 0.000 2.359 38 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 38 S C 1.723 176.425 174.600 0.170 0.000 1.039 38 S CA 1.569 59.948 58.200 0.298 0.000 1.042 38 S CB -0.364 62.892 63.200 0.093 0.000 0.915 38 S HN 0.493 nan 8.310 nan 0.000 0.439 39 Y N -0.165 120.281 120.300 0.244 0.000 2.516 39 Y HA 0.053 4.602 4.550 -0.002 0.000 0.291 39 Y C 2.076 178.080 175.900 0.174 0.000 1.131 39 Y CA 0.865 59.080 58.100 0.192 0.000 1.281 39 Y CB -0.541 38.009 38.460 0.150 0.000 1.013 39 Y HN 0.494 nan 8.280 nan 0.000 0.554 40 Y N -0.467 119.934 120.300 0.170 0.000 2.165 40 Y HA -0.297 4.252 4.550 -0.002 0.000 0.286 40 Y C 1.454 177.254 175.900 -0.167 0.000 1.155 40 Y CA 1.573 59.663 58.100 -0.017 0.000 1.164 40 Y CB -0.750 37.667 38.460 -0.072 0.000 0.978 40 Y HN 0.064 nan 8.280 nan 0.000 0.513 41 F N -0.158 119.855 119.950 0.105 0.000 2.748 41 F HA 0.019 4.545 4.527 -0.002 0.000 0.299 41 F C 1.827 177.607 175.800 -0.033 0.000 1.154 41 F CA 1.217 59.217 58.000 0.000 0.000 1.446 41 F CB -0.318 38.800 39.000 0.197 0.000 1.112 41 F HN 0.127 nan 8.300 nan 0.000 0.584 42 D N -0.140 120.314 120.400 0.090 0.000 2.349 42 D HA -0.000 4.639 4.640 -0.002 0.000 0.215 42 D C 0.732 177.053 176.300 0.035 0.000 1.016 42 D CA 0.109 54.146 54.000 0.061 0.000 0.870 42 D CB 0.185 41.015 40.800 0.051 0.000 0.917 42 D HN 0.029 nan 8.370 nan 0.000 0.524 43 R N 0.300 120.768 120.500 -0.053 0.000 2.623 43 R HA 0.089 4.428 4.340 -0.002 0.000 0.271 43 R C 1.073 177.336 176.300 -0.062 0.000 1.043 43 R CA 0.575 56.630 56.100 -0.075 0.000 1.083 43 R CB 0.500 30.684 30.300 -0.194 0.000 0.974 43 R HN 0.280 nan 8.270 nan 0.000 0.436 44 D N 0.554 120.938 120.400 -0.027 0.000 2.263 44 D HA -0.187 4.452 4.640 -0.002 0.000 0.208 44 D C 0.516 176.799 176.300 -0.030 0.000 0.971 44 D CA 1.159 55.151 54.000 -0.014 0.000 0.867 44 D CB 0.092 40.892 40.800 0.000 0.000 0.929 44 D HN 0.611 nan 8.370 nan 0.000 0.492 45 D N -0.289 120.074 120.400 -0.062 0.000 2.342 45 D HA 0.010 4.649 4.640 -0.002 0.000 0.221 45 D C 1.245 177.482 176.300 -0.104 0.000 1.101 45 D CA -0.161 53.800 54.000 -0.064 0.000 0.837 45 D CB 0.516 41.284 40.800 -0.054 0.000 0.938 45 D HN 0.358 nan 8.370 nan 0.000 0.508 46 V N -0.082 119.744 119.914 -0.147 0.000 3.278 46 V HA 0.437 4.556 4.120 -0.002 0.000 0.215 46 V C 1.022 177.101 176.094 -0.026 0.000 1.287 46 V CA 0.280 62.474 62.300 -0.177 0.000 1.302 46 V CB -0.491 31.017 31.823 -0.525 0.000 1.228 46 V HN 0.295 nan 8.190 nan 0.000 0.523 47 A N 0.827 123.643 122.820 -0.007 0.000 2.800 47 A HA -0.193 4.126 4.320 -0.002 0.000 0.292 47 A C -0.089 177.569 177.584 0.123 0.000 1.474 47 A CA 0.801 52.874 52.037 0.061 0.000 0.744 47 A CB -2.153 16.878 19.000 0.052 0.000 1.044 47 A HN 0.471 nan 8.150 nan 0.000 0.489 48 L N -0.363 120.973 121.223 0.188 0.000 2.335 48 L HA 0.296 4.635 4.340 -0.002 0.000 0.268 48 L C 1.397 178.388 176.870 0.201 0.000 1.037 48 L CA -0.507 54.462 54.840 0.215 0.000 0.895 48 L CB 0.995 43.202 42.059 0.246 0.000 1.266 48 L HN 0.423 nan 8.230 nan 0.000 0.439 49 K N 0.676 121.135 120.400 0.099 0.000 2.147 49 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 49 K C 1.354 177.961 176.600 0.010 0.000 1.049 49 K CA 1.094 57.411 56.287 0.050 0.000 0.936 49 K CB 0.188 32.693 32.500 0.008 0.000 0.722 49 K HN 0.544 nan 8.250 nan 0.000 0.446 50 N N -0.051 118.631 118.700 -0.029 0.000 2.333 50 N HA -0.037 4.701 4.740 -0.002 0.000 0.178 50 N C 1.581 176.967 175.510 -0.206 0.000 1.018 50 N CA 0.809 53.774 53.050 -0.142 0.000 0.882 50 N CB -0.093 38.249 38.487 -0.242 0.000 0.984 50 N HN 0.067 nan 8.380 nan 0.000 0.434 51 F N 2.013 121.793 119.950 -0.282 0.000 2.126 51 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 51 F C 2.475 178.131 175.800 -0.240 0.000 1.096 51 F CA 1.251 58.962 58.000 -0.482 0.000 1.255 51 F CB -0.455 38.028 39.000 -0.863 0.000 0.997 51 F HN 0.016 nan 8.300 nan 0.000 0.479 52 A N -0.187 122.735 122.820 0.171 0.000 1.877 52 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 52 A C 2.213 179.815 177.584 0.031 0.000 1.186 52 A CA 2.005 54.147 52.037 0.175 0.000 0.620 52 A CB -0.820 18.238 19.000 0.096 0.000 0.822 52 A HN 0.369 nan 8.150 nan 0.000 0.443 53 K N -1.760 118.623 120.400 -0.029 0.000 2.032 53 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 53 K C 1.964 178.525 176.600 -0.066 0.000 1.048 53 K CA 1.915 58.168 56.287 -0.057 0.000 0.927 53 K CB -0.459 31.996 32.500 -0.075 0.000 0.712 53 K HN 0.499 nan 8.250 nan 0.000 0.441 54 Y N 0.444 120.578 120.300 -0.277 0.000 2.128 54 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 54 Y C 1.647 177.380 175.900 -0.278 0.000 1.154 54 Y CA 2.019 59.901 58.100 -0.364 0.000 1.149 54 Y CB -0.453 37.620 38.460 -0.645 0.000 0.976 54 Y HN 0.072 nan 8.280 nan 0.000 0.505 55 F N -1.307 118.600 119.950 -0.073 0.000 2.259 55 F HA -0.169 4.356 4.527 -0.002 0.000 0.298 55 F C 2.176 177.837 175.800 -0.232 0.000 1.088 55 F CA 0.464 58.368 58.000 -0.160 0.000 1.358 55 F CB -0.394 38.680 39.000 0.123 0.000 1.040 55 F HN 0.155 nan 8.300 nan 0.000 0.505 56 L N 0.080 121.290 121.223 -0.022 0.000 2.046 56 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 56 L C 2.377 179.022 176.870 -0.374 0.000 1.077 56 L CA 1.945 56.668 54.840 -0.195 0.000 0.747 56 L CB -0.968 40.990 42.059 -0.169 0.000 0.896 56 L HN 0.124 nan 8.230 nan 0.000 0.432 57 H N -1.258 117.614 119.070 -0.329 0.000 2.353 57 H HA -0.148 4.406 4.556 -0.002 0.000 0.300 57 H C 2.123 177.236 175.328 -0.359 0.000 1.090 57 H CA 1.889 57.768 56.048 -0.283 0.000 1.327 57 H CB 0.165 29.780 29.762 -0.245 0.000 1.383 57 H HN 0.350 nan 8.280 nan 0.000 0.508 58 Q N -0.132 119.330 119.800 -0.564 0.000 2.124 58 Q HA -0.146 4.192 4.340 -0.002 0.000 0.202 58 Q C 2.624 178.280 176.000 -0.572 0.000 0.977 58 Q CA 1.430 56.757 55.803 -0.793 0.000 0.850 58 Q CB -0.793 27.067 28.738 -1.463 0.000 0.901 58 Q HN 0.457 nan 8.270 nan 0.000 0.429 59 S N -0.123 115.358 115.700 -0.364 0.000 2.356 59 S HA -0.184 4.285 4.470 -0.002 0.000 0.223 59 S C 1.740 176.280 174.600 -0.099 0.000 1.032 59 S CA 1.280 59.417 58.200 -0.105 0.000 1.005 59 S CB -0.197 62.973 63.200 -0.050 0.000 0.867 59 S HN 0.566 nan 8.310 nan 0.000 0.449 60 H N 0.441 119.414 119.070 -0.163 0.000 2.387 60 H HA 0.011 4.565 4.556 -0.002 0.000 0.299 60 H C 2.361 177.535 175.328 -0.258 0.000 1.090 60 H CA 1.479 57.426 56.048 -0.169 0.000 1.332 60 H CB -0.030 29.642 29.762 -0.151 0.000 1.386 60 H HN 0.539 nan 8.280 nan 0.000 0.516 61 E N 0.607 120.624 120.200 -0.306 0.000 2.077 61 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 61 E C 2.028 178.258 176.600 -0.617 0.000 0.989 61 E CA 0.859 56.997 56.400 -0.436 0.000 0.800 61 E CB 0.128 29.522 29.700 -0.510 0.000 0.746 61 E HN 0.502 nan 8.360 nan 0.000 0.452 62 E N 0.558 120.495 120.200 -0.439 0.000 2.106 62 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 62 E C 2.058 178.615 176.600 -0.073 0.000 0.984 62 E CA 0.755 56.980 56.400 -0.293 0.000 0.806 62 E CB -0.167 29.537 29.700 0.005 0.000 0.750 62 E HN 0.058 nan 8.360 nan 0.000 0.458 63 R N 1.842 122.323 120.500 -0.031 0.000 2.096 63 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 63 R C 1.846 178.170 176.300 0.039 0.000 1.127 63 R CA 1.671 57.790 56.100 0.032 0.000 0.968 63 R CB -0.239 30.088 30.300 0.046 0.000 0.861 63 R HN 0.162 nan 8.270 nan 0.000 0.440 64 E N -0.918 119.278 120.200 -0.008 0.000 2.110 64 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 64 E C 1.952 178.657 176.600 0.175 0.000 0.988 64 E CA 1.569 57.995 56.400 0.044 0.000 0.804 64 E CB -0.245 29.457 29.700 0.003 0.000 0.745 64 E HN 0.666 nan 8.360 nan 0.000 0.458 65 H N 0.008 119.129 119.070 0.084 0.000 2.353 65 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 65 H C 2.219 177.707 175.328 0.267 0.000 1.090 65 H CA 0.575 56.739 56.048 0.193 0.000 1.327 65 H CB 0.032 29.945 29.762 0.253 0.000 1.383 65 H HN 0.190 nan 8.280 nan 0.000 0.508 66 A N 1.322 124.328 122.820 0.309 0.000 1.873 66 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 66 A C 2.111 179.804 177.584 0.181 0.000 1.186 66 A CA 1.577 53.746 52.037 0.220 0.000 0.616 66 A CB -0.328 18.764 19.000 0.153 0.000 0.823 66 A HN 0.439 nan 8.150 nan 0.000 0.442 67 E N -0.456 119.832 120.200 0.148 0.000 2.118 67 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 67 E C 2.064 178.747 176.600 0.138 0.000 0.992 67 E CA 1.428 57.894 56.400 0.111 0.000 0.804 67 E CB -0.135 29.610 29.700 0.075 0.000 0.741 67 E HN 0.662 nan 8.360 nan 0.000 0.458 68 K N 0.869 121.386 120.400 0.195 0.000 2.148 68 K HA -0.123 4.195 4.320 -0.002 0.000 0.204 68 K C 2.033 178.834 176.600 0.334 0.000 1.050 68 K CA 0.721 57.150 56.287 0.238 0.000 0.942 68 K CB 0.053 32.687 32.500 0.223 0.000 0.724 68 K HN 0.072 nan 8.250 nan 0.000 0.446 69 L N 0.384 121.811 121.223 0.339 0.000 2.109 69 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 69 L C 2.469 179.399 176.870 0.100 0.000 1.086 69 L CA 0.975 55.954 54.840 0.233 0.000 0.760 69 L CB -0.199 41.970 42.059 0.183 0.000 0.910 69 L HN 0.235 nan 8.230 nan 0.000 0.437 70 M N -0.540 119.122 119.600 0.103 0.000 2.117 70 M HA -0.241 4.238 4.480 -0.002 0.000 0.262 70 M C 2.355 178.675 176.300 0.034 0.000 1.065 70 M CA 1.665 57.002 55.300 0.062 0.000 1.114 70 M CB -0.374 32.262 32.600 0.060 0.000 1.361 70 M HN 0.114 nan 8.290 nan 0.000 0.408 71 K N 0.829 121.257 120.400 0.047 0.000 2.057 71 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 71 K C 2.048 178.629 176.600 -0.032 0.000 1.049 71 K CA 1.089 57.388 56.287 0.021 0.000 0.931 71 K CB -0.196 32.333 32.500 0.049 0.000 0.714 71 K HN 0.255 nan 8.250 nan 0.000 0.440 72 L N 1.580 122.758 121.223 -0.074 0.000 2.017 72 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 72 L C 2.338 179.070 176.870 -0.229 0.000 1.073 72 L CA 1.971 56.653 54.840 -0.264 0.000 0.745 72 L CB -1.025 40.624 42.059 -0.685 0.000 0.894 72 L HN 0.361 nan 8.230 nan 0.000 0.432 73 Q N 0.592 120.321 119.800 -0.119 0.000 2.045 73 Q HA -0.237 4.102 4.340 -0.002 0.000 0.206 73 Q C 1.955 177.906 176.000 -0.081 0.000 0.991 73 Q CA 2.421 58.196 55.803 -0.048 0.000 0.851 73 Q CB -0.207 28.555 28.738 0.041 0.000 0.911 73 Q HN 0.502 nan 8.270 nan 0.000 0.418 74 N N -0.230 118.435 118.700 -0.058 0.000 2.188 74 N HA -0.137 4.602 4.740 -0.002 0.000 0.184 74 N C 1.645 177.094 175.510 -0.101 0.000 1.018 74 N CA 1.275 54.291 53.050 -0.056 0.000 0.858 74 N CB -0.184 38.286 38.487 -0.028 0.000 0.989 74 N HN 0.432 nan 8.380 nan 0.000 0.426 75 Q N 0.009 119.731 119.800 -0.130 0.000 2.135 75 Q HA 0.004 4.343 4.340 -0.002 0.000 0.204 75 Q C 1.308 177.167 176.000 -0.235 0.000 0.981 75 Q CA 0.976 56.689 55.803 -0.151 0.000 0.856 75 Q CB 0.124 28.781 28.738 -0.135 0.000 0.902 75 Q HN 0.191 nan 8.270 nan 0.000 0.425 76 R N -1.066 119.218 120.500 -0.361 0.000 2.297 76 R HA 0.090 4.428 4.340 -0.002 0.000 0.197 76 R C 1.053 177.134 176.300 -0.366 0.000 0.943 76 R CA 0.802 56.570 56.100 -0.554 0.000 1.038 76 R CB 0.563 30.120 30.300 -1.237 0.000 0.957 76 R HN 0.433 nan 8.270 nan 0.000 0.484 77 G N 0.192 108.877 108.800 -0.192 0.000 2.141 77 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.242 77 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.242 77 G C 0.517 175.443 174.900 0.043 0.000 0.982 77 G CA 0.078 45.143 45.100 -0.058 0.000 0.662 77 G HN 0.587 nan 8.290 nan 0.000 0.527 78 G N -0.865 107.994 108.800 0.098 0.000 2.616 78 G HA2 0.577 4.536 3.960 -0.002 0.000 0.268 78 G HA3 0.577 4.536 3.960 -0.002 0.000 0.268 78 G C -0.094 174.872 174.900 0.111 0.000 1.213 78 G CA -0.601 44.634 45.100 0.225 0.000 0.926 78 G HN 0.317 nan 8.290 nan 0.000 0.523 79 R N -0.278 120.286 120.500 0.106 0.000 2.480 79 R HA 0.308 4.647 4.340 -0.002 0.000 0.306 79 R C -0.277 176.091 176.300 0.115 0.000 0.958 79 R CA -0.783 55.370 56.100 0.087 0.000 0.861 79 R CB 1.712 32.055 30.300 0.072 0.000 1.171 79 R HN 0.450 nan 8.270 nan 0.000 0.445 80 I N 3.291 123.922 120.570 0.102 0.000 2.618 80 I HA 0.014 4.183 4.170 -0.002 0.000 0.284 80 I C 0.096 176.317 176.117 0.173 0.000 1.146 80 I CA 0.471 61.839 61.300 0.115 0.000 1.425 80 I CB 0.139 38.179 38.000 0.067 0.000 1.383 80 I HN 0.349 nan 8.210 nan 0.000 0.562 81 F N 7.883 127.848 119.950 0.025 0.000 2.499 81 F HA 0.555 5.080 4.527 -0.002 0.000 0.333 81 F C -0.974 174.840 175.800 0.023 0.000 1.138 81 F CA -0.597 57.414 58.000 0.020 0.000 0.945 81 F CB 0.771 39.781 39.000 0.015 0.000 1.181 81 F HN 0.162 nan 8.300 nan 0.000 0.435 82 L N 5.744 126.661 121.223 -0.509 0.000 2.360 82 L HA 0.535 4.873 4.340 -0.002 0.000 0.271 82 L C -0.295 176.257 176.870 -0.530 0.000 1.057 82 L CA -0.645 53.980 54.840 -0.359 0.000 0.803 82 L CB 1.658 43.590 42.059 -0.212 0.000 1.207 82 L HN 0.592 nan 8.230 nan 0.000 0.445 83 Q N 0.266 119.924 119.800 -0.235 0.000 2.496 83 Q HA 0.300 4.639 4.340 -0.002 0.000 0.286 83 Q C -1.444 174.517 176.000 -0.066 0.000 1.103 83 Q CA -1.179 54.536 55.803 -0.148 0.000 0.813 83 Q CB 2.190 30.915 28.738 -0.021 0.000 1.444 83 Q HN 0.465 nan 8.270 nan 0.000 0.443 84 D N 1.229 121.612 120.400 -0.030 0.000 2.506 84 D HA 0.036 4.674 4.640 -0.002 0.000 0.234 84 D C -0.342 175.986 176.300 0.047 0.000 1.143 84 D CA 0.792 54.796 54.000 0.007 0.000 0.871 84 D CB 0.457 41.273 40.800 0.028 0.000 1.190 84 D HN 0.276 nan 8.370 nan 0.000 0.459 85 I N 2.914 123.523 120.570 0.065 0.000 2.301 85 I HA 0.028 4.197 4.170 -0.002 0.000 0.292 85 I C 0.844 177.124 176.117 0.271 0.000 1.046 85 I CA -0.733 60.657 61.300 0.151 0.000 1.282 85 I CB 0.388 38.428 38.000 0.068 0.000 1.409 85 I HN -0.126 nan 8.210 nan 0.000 0.484 86 K N 6.760 127.349 120.400 0.315 0.000 2.436 86 K HA 0.080 4.399 4.320 -0.002 0.000 0.275 86 K C 0.186 177.066 176.600 0.468 0.000 0.999 86 K CA -0.257 56.218 56.287 0.312 0.000 0.980 86 K CB 0.623 33.222 32.500 0.164 0.000 0.919 86 K HN 0.591 nan 8.250 nan 0.000 0.484 87 K N 2.216 122.790 120.400 0.289 0.000 2.380 87 K HA 0.158 4.477 4.320 -0.002 0.000 0.267 87 K C -2.328 174.311 176.600 0.065 0.000 0.990 87 K CA -1.212 55.112 56.287 0.062 0.000 0.946 87 K CB -0.292 32.210 32.500 0.004 0.000 0.937 87 K HN 0.150 nan 8.250 nan 0.000 0.491 88 P HA 0.009 nan 4.420 nan 0.000 0.269 88 P C -0.284 177.022 177.300 0.009 0.000 1.215 88 P CA -0.213 62.863 63.100 -0.039 0.000 0.780 88 P CB 0.517 32.175 31.700 -0.070 0.000 0.898 89 D N 0.136 120.587 120.400 0.085 0.000 2.116 89 D HA -0.121 4.518 4.640 -0.002 0.000 0.193 89 D C 0.250 176.403 176.300 -0.245 0.000 0.998 89 D CA 1.434 55.415 54.000 -0.033 0.000 0.836 89 D CB -0.325 40.485 40.800 0.017 0.000 0.951 89 D HN 0.320 nan 8.370 nan 0.000 0.449 90 C N 0.515 119.490 119.300 -0.542 0.000 2.376 90 C HA 0.280 4.739 4.460 -0.002 0.000 0.335 90 C C 1.389 175.802 174.990 -0.962 0.000 1.229 90 C CA -0.986 57.494 59.018 -0.897 0.000 1.867 90 C CB 1.791 28.700 27.740 -1.385 0.000 2.319 90 C HN 0.263 nan 8.230 nan 0.000 0.515 91 D N 0.222 120.225 120.400 -0.662 0.000 2.259 91 D HA -0.002 4.637 4.640 -0.002 0.000 0.216 91 D C 0.095 176.067 176.300 -0.547 0.000 0.961 91 D CA 1.269 55.001 54.000 -0.448 0.000 0.878 91 D CB 0.197 40.861 40.800 -0.227 0.000 1.009 91 D HN 0.608 nan 8.370 nan 0.000 0.490 92 D N -0.829 119.207 120.400 -0.607 0.000 2.256 92 D HA 0.074 4.713 4.640 -0.002 0.000 0.240 92 D C -0.279 175.532 176.300 -0.816 0.000 1.062 92 D CA -0.558 53.127 54.000 -0.525 0.000 0.832 92 D CB 0.793 41.464 40.800 -0.217 0.000 1.135 92 D HN -0.017 nan 8.370 nan 0.000 0.484 93 W N 2.850 123.583 121.300 -0.946 0.000 3.220 93 W HA 0.191 4.850 4.660 -0.002 0.000 0.328 93 W C 1.367 177.564 176.519 -0.536 0.000 1.205 93 W CA -0.277 56.602 57.345 -0.777 0.000 1.773 93 W CB 0.345 29.257 29.460 -0.914 0.000 1.086 93 W HN 0.583 nan 8.180 nan 0.000 0.622 94 E N -0.751 119.292 120.200 -0.263 0.000 4.724 94 E HA -0.290 4.059 4.350 -0.002 0.000 0.169 94 E C 0.533 177.210 176.600 0.127 0.000 1.223 94 E CA 1.733 58.130 56.400 -0.004 0.000 2.386 94 E CB -1.620 28.072 29.700 -0.013 0.000 1.790 94 E HN 0.217 nan 8.360 nan 0.000 0.449 95 S N -1.833 113.957 115.700 0.151 0.000 2.611 95 S HA 0.562 5.031 4.470 -0.002 0.000 0.268 95 S C 0.824 175.619 174.600 0.325 0.000 1.156 95 S CA -0.360 57.966 58.200 0.211 0.000 0.817 95 S CB 1.288 64.560 63.200 0.119 0.000 1.122 95 S HN 0.379 nan 8.310 nan 0.000 0.466 96 G N 0.468 109.392 108.800 0.206 0.000 2.440 96 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.218 96 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.218 96 G C 1.207 176.224 174.900 0.195 0.000 1.154 96 G CA 1.153 46.210 45.100 -0.071 0.000 0.767 96 G HN 0.806 nan 8.290 nan 0.000 0.552 97 L N 1.362 122.653 121.223 0.112 0.000 2.012 97 L HA -0.059 4.280 4.340 -0.002 0.000 0.210 97 L C 2.283 179.242 176.870 0.148 0.000 1.073 97 L CA 2.575 57.474 54.840 0.099 0.000 0.748 97 L CB -0.945 41.140 42.059 0.043 0.000 0.891 97 L HN 0.299 nan 8.230 nan 0.000 0.431 98 N N -0.404 118.388 118.700 0.153 0.000 2.120 98 N HA -0.154 4.584 4.740 -0.002 0.000 0.188 98 N C 1.785 177.419 175.510 0.207 0.000 1.024 98 N CA 1.573 54.714 53.050 0.151 0.000 0.852 98 N CB -0.245 38.312 38.487 0.116 0.000 1.003 98 N HN 0.510 nan 8.380 nan 0.000 0.424 99 A N 0.367 123.349 122.820 0.270 0.000 1.902 99 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 99 A C 2.170 179.870 177.584 0.193 0.000 1.181 99 A CA 1.318 53.457 52.037 0.170 0.000 0.623 99 A CB -0.483 18.693 19.000 0.295 0.000 0.818 99 A HN 0.292 nan 8.150 nan 0.000 0.443 100 M N -0.287 119.536 119.600 0.370 0.000 2.117 100 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 100 M C 1.897 178.346 176.300 0.248 0.000 1.065 100 M CA 1.549 57.079 55.300 0.382 0.000 1.114 100 M CB -1.433 31.360 32.600 0.320 0.000 1.361 100 M HN 0.546 nan 8.290 nan 0.000 0.408 101 E N -0.737 119.575 120.200 0.187 0.000 2.110 101 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 101 E C 2.228 178.923 176.600 0.158 0.000 0.988 101 E CA 1.392 57.882 56.400 0.151 0.000 0.804 101 E CB -0.263 29.504 29.700 0.113 0.000 0.745 101 E HN 0.564 nan 8.360 nan 0.000 0.458 102 C N 0.793 120.184 119.300 0.151 0.000 2.429 102 C HA -0.037 4.422 4.460 -0.002 0.000 0.277 102 C C 2.900 177.957 174.990 0.111 0.000 1.262 102 C CA 1.109 60.219 59.018 0.154 0.000 1.733 102 C CB -0.893 26.987 27.740 0.233 0.000 2.010 102 C HN 0.478 nan 8.230 nan 0.000 0.483 103 A N 0.281 123.135 122.820 0.057 0.000 1.902 103 A HA -0.099 4.219 4.320 -0.002 0.000 0.217 103 A C 2.094 179.776 177.584 0.163 0.000 1.181 103 A CA 1.865 53.939 52.037 0.063 0.000 0.623 103 A CB -0.887 18.296 19.000 0.305 0.000 0.818 103 A HN 0.646 nan 8.150 nan 0.000 0.443 104 L N -0.626 120.715 121.223 0.197 0.000 2.012 104 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 104 L C 2.325 179.290 176.870 0.158 0.000 1.073 104 L CA 2.938 57.882 54.840 0.173 0.000 0.748 104 L CB -0.989 41.166 42.059 0.159 0.000 0.891 104 L HN 0.641 nan 8.230 nan 0.000 0.431 105 H N -1.203 117.918 119.070 0.084 0.000 2.353 105 H HA -0.198 4.356 4.556 -0.002 0.000 0.300 105 H C 2.043 177.417 175.328 0.077 0.000 1.090 105 H CA 2.265 58.358 56.048 0.074 0.000 1.327 105 H CB -0.217 29.589 29.762 0.073 0.000 1.383 105 H HN 0.362 nan 8.280 nan 0.000 0.508 106 L N 0.654 121.950 121.223 0.122 0.000 2.012 106 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 106 L C 1.953 178.851 176.870 0.046 0.000 1.073 106 L CA 1.929 56.809 54.840 0.066 0.000 0.748 106 L CB -0.533 41.532 42.059 0.009 0.000 0.891 106 L HN 0.295 nan 8.230 nan 0.000 0.431 107 E N 0.132 120.382 120.200 0.082 0.000 2.150 107 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 107 E C 2.165 178.802 176.600 0.062 0.000 0.985 107 E CA 1.181 57.648 56.400 0.111 0.000 0.814 107 E CB -0.170 29.625 29.700 0.158 0.000 0.752 107 E HN 0.616 nan 8.360 nan 0.000 0.466 108 K N 0.623 121.033 120.400 0.016 0.000 2.097 108 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 108 K C 1.907 178.477 176.600 -0.050 0.000 1.050 108 K CA 0.740 57.018 56.287 -0.016 0.000 0.938 108 K CB 0.002 32.485 32.500 -0.029 0.000 0.718 108 K HN -0.022 nan 8.250 nan 0.000 0.442 109 N N 0.682 119.316 118.700 -0.109 0.000 2.120 109 N HA -0.122 4.617 4.740 -0.002 0.000 0.188 109 N C 1.825 177.335 175.510 -0.001 0.000 1.024 109 N CA 0.959 53.956 53.050 -0.088 0.000 0.852 109 N CB -0.332 38.081 38.487 -0.125 0.000 1.003 109 N HN -0.067 nan 8.380 nan 0.000 0.424 110 V N 1.519 121.459 119.914 0.043 0.000 2.343 110 V HA -0.191 3.927 4.120 -0.002 0.000 0.247 110 V C 2.154 178.291 176.094 0.071 0.000 1.051 110 V CA 1.450 63.801 62.300 0.085 0.000 1.036 110 V CB -0.675 31.233 31.823 0.141 0.000 0.654 110 V HN 0.308 nan 8.190 nan 0.000 0.451 111 N N 0.250 118.986 118.700 0.060 0.000 2.069 111 N HA -0.241 4.498 4.740 -0.002 0.000 0.191 111 N C 1.962 177.491 175.510 0.031 0.000 1.031 111 N CA 1.998 55.077 53.050 0.049 0.000 0.852 111 N CB -0.274 38.236 38.487 0.039 0.000 1.018 111 N HN 0.600 nan 8.380 nan 0.000 0.423 112 Q N -0.419 119.391 119.800 0.016 0.000 2.096 112 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 112 Q C 1.998 178.009 176.000 0.019 0.000 0.982 112 Q CA 1.698 57.507 55.803 0.010 0.000 0.850 112 Q CB -0.354 28.382 28.738 -0.004 0.000 0.901 112 Q HN 0.378 nan 8.270 nan 0.000 0.422 113 S N -0.162 115.552 115.700 0.023 0.000 2.368 113 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 113 S C 1.895 176.514 174.600 0.032 0.000 1.030 113 S CA 1.105 59.321 58.200 0.026 0.000 0.999 113 S CB -0.243 62.976 63.200 0.032 0.000 0.844 113 S HN 0.469 nan 8.310 nan 0.000 0.459 114 L N 0.849 122.094 121.223 0.038 0.000 2.093 114 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 114 L C 2.396 179.309 176.870 0.071 0.000 1.085 114 L CA 0.959 55.825 54.840 0.043 0.000 0.755 114 L CB -0.445 41.646 42.059 0.053 0.000 0.904 114 L HN 0.342 nan 8.230 nan 0.000 0.435 115 L N -0.700 120.555 121.223 0.053 0.000 2.093 115 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 115 L C 2.472 179.386 176.870 0.074 0.000 1.085 115 L CA 1.205 56.077 54.840 0.053 0.000 0.755 115 L CB -0.460 41.608 42.059 0.017 0.000 0.904 115 L HN 0.271 nan 8.230 nan 0.000 0.435 116 E N 0.147 120.376 120.200 0.049 0.000 2.077 116 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 116 E C 2.321 178.948 176.600 0.045 0.000 0.989 116 E CA 0.906 57.329 56.400 0.039 0.000 0.800 116 E CB -0.077 29.636 29.700 0.021 0.000 0.746 116 E HN 0.401 nan 8.360 nan 0.000 0.452 117 L N 0.851 122.104 121.223 0.051 0.000 2.083 117 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 117 L C 2.677 179.583 176.870 0.061 0.000 1.083 117 L CA 1.367 56.233 54.840 0.043 0.000 0.752 117 L CB -0.315 41.768 42.059 0.039 0.000 0.899 117 L HN 0.352 nan 8.230 nan 0.000 0.433 118 H N 0.523 119.604 119.070 0.018 0.000 2.357 118 H HA -0.220 4.335 4.556 -0.002 0.000 0.301 118 H C 2.201 177.537 175.328 0.014 0.000 1.082 118 H CA 1.901 57.964 56.048 0.025 0.000 1.342 118 H CB 0.208 29.985 29.762 0.026 0.000 1.389 118 H HN 0.310 nan 8.280 nan 0.000 0.511 119 K N 0.365 120.862 120.400 0.163 0.000 2.063 119 K HA -0.155 4.163 4.320 -0.002 0.000 0.208 119 K C 2.351 178.956 176.600 0.010 0.000 1.048 119 K CA 1.458 57.799 56.287 0.091 0.000 0.928 119 K CB -0.226 32.311 32.500 0.061 0.000 0.713 119 K HN 0.201 nan 8.250 nan 0.000 0.442 120 L N 1.173 122.388 121.223 -0.013 0.000 2.017 120 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 120 L C 2.301 179.123 176.870 -0.080 0.000 1.073 120 L CA 2.188 56.994 54.840 -0.056 0.000 0.745 120 L CB -0.843 41.183 42.059 -0.056 0.000 0.894 120 L HN 0.256 nan 8.230 nan 0.000 0.432 121 A N -1.655 121.113 122.820 -0.087 0.000 1.933 121 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 121 A C 2.261 179.778 177.584 -0.112 0.000 1.175 121 A CA 2.252 54.227 52.037 -0.103 0.000 0.628 121 A CB -1.201 17.713 19.000 -0.144 0.000 0.814 121 A HN 0.534 nan 8.150 nan 0.000 0.444 122 T N 0.150 114.625 114.554 -0.132 0.000 2.737 122 T HA -0.115 4.233 4.350 -0.002 0.000 0.265 122 T C 1.499 176.177 174.700 -0.037 0.000 1.038 122 T CA 1.531 63.590 62.100 -0.068 0.000 1.144 122 T CB -0.400 68.471 68.868 0.004 0.000 0.866 122 T HN 0.453 nan 8.240 nan 0.000 0.434 123 D N 0.933 121.306 120.400 -0.045 0.000 2.178 123 D HA -0.041 4.598 4.640 -0.002 0.000 0.201 123 D C 1.826 178.085 176.300 -0.069 0.000 0.980 123 D CA 0.890 54.860 54.000 -0.051 0.000 0.842 123 D CB -0.040 40.721 40.800 -0.065 0.000 0.948 123 D HN 0.203 nan 8.370 nan 0.000 0.472 124 K N 0.897 121.246 120.400 -0.085 0.000 2.417 124 K HA 0.072 4.390 4.320 -0.002 0.000 0.196 124 K C -0.066 176.527 176.600 -0.012 0.000 1.023 124 K CA -0.201 56.040 56.287 -0.077 0.000 1.122 124 K CB -0.166 32.262 32.500 -0.119 0.000 0.850 124 K HN 0.064 nan 8.250 nan 0.000 0.521 125 N N 2.499 121.192 118.700 -0.012 0.000 2.714 125 N HA -0.196 4.543 4.740 -0.002 0.000 0.253 125 N C -0.754 174.773 175.510 0.030 0.000 1.024 125 N CA 0.747 53.803 53.050 0.009 0.000 0.726 125 N CB -0.935 37.562 38.487 0.017 0.000 0.908 125 N HN 0.282 nan 8.380 nan 0.000 0.542 126 D N 0.451 120.866 120.400 0.026 0.000 2.485 126 D HA 0.219 4.858 4.640 -0.002 0.000 0.256 126 D C -1.285 175.049 176.300 0.056 0.000 1.141 126 D CA -1.880 52.160 54.000 0.067 0.000 0.942 126 D CB 0.976 41.834 40.800 0.097 0.000 1.003 126 D HN 0.135 nan 8.370 nan 0.000 0.507 127 P HA -0.135 nan 4.420 nan 0.000 0.222 127 P C 1.381 178.734 177.300 0.089 0.000 1.153 127 P CA 0.638 63.773 63.100 0.058 0.000 0.798 127 P CB 0.261 31.998 31.700 0.063 0.000 0.796 128 H N 0.492 119.593 119.070 0.051 0.000 2.353 128 H HA -0.091 4.464 4.556 -0.002 0.000 0.300 128 H C 1.787 177.181 175.328 0.110 0.000 1.090 128 H CA 1.110 57.200 56.048 0.071 0.000 1.327 128 H CB -0.394 29.392 29.762 0.039 0.000 1.383 128 H HN -0.047 nan 8.280 nan 0.000 0.508 129 L N 0.814 122.090 121.223 0.089 0.000 2.093 129 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 129 L C 2.747 179.651 176.870 0.056 0.000 1.085 129 L CA 1.288 56.173 54.840 0.075 0.000 0.755 129 L CB -1.161 40.981 42.059 0.139 0.000 0.904 129 L HN 0.334 nan 8.230 nan 0.000 0.435 130 C N -0.141 119.136 119.300 -0.039 0.000 2.413 130 C HA -0.193 4.265 4.460 -0.002 0.000 0.276 130 C C 2.549 177.588 174.990 0.082 0.000 1.236 130 C CA 1.228 60.169 59.018 -0.128 0.000 1.735 130 C CB -1.082 26.540 27.740 -0.198 0.000 2.031 130 C HN 0.731 nan 8.230 nan 0.000 0.474 131 D N -0.581 119.848 120.400 0.048 0.000 2.144 131 D HA -0.192 4.447 4.640 -0.002 0.000 0.199 131 D C 1.877 178.205 176.300 0.046 0.000 0.984 131 D CA 1.106 55.128 54.000 0.037 0.000 0.834 131 D CB -0.289 40.512 40.800 0.002 0.000 0.955 131 D HN 0.511 nan 8.370 nan 0.000 0.465 132 F N 0.705 120.599 119.950 -0.093 0.000 2.102 132 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 132 F C 1.913 177.840 175.800 0.210 0.000 1.105 132 F CA 1.431 59.464 58.000 0.056 0.000 1.239 132 F CB -0.208 38.770 39.000 -0.037 0.000 0.991 132 F HN -0.006 nan 8.300 nan 0.000 0.474 133 I N 0.416 121.149 120.570 0.271 0.000 2.179 133 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 133 I C 2.300 178.503 176.117 0.144 0.000 1.088 133 I CA 1.767 63.202 61.300 0.225 0.000 1.357 133 I CB -0.635 37.530 38.000 0.275 0.000 1.051 133 I HN 0.207 nan 8.210 nan 0.000 0.409 134 E N 0.173 120.445 120.200 0.120 0.000 2.077 134 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 134 E C 2.154 178.699 176.600 -0.092 0.000 0.989 134 E CA 1.875 58.291 56.400 0.027 0.000 0.800 134 E CB -0.083 29.646 29.700 0.049 0.000 0.746 134 E HN 0.456 nan 8.360 nan 0.000 0.452 135 T N -0.291 114.144 114.554 -0.200 0.000 2.851 135 T HA -0.059 4.289 4.350 -0.002 0.000 0.262 135 T C 1.369 175.724 174.700 -0.575 0.000 1.043 135 T CA 0.884 62.730 62.100 -0.425 0.000 1.140 135 T CB -0.046 68.440 68.868 -0.636 0.000 0.872 135 T HN 0.246 nan 8.240 nan 0.000 0.446 136 H N -1.347 117.530 119.070 -0.321 0.000 2.648 136 H HA 0.252 4.806 4.556 -0.002 0.000 0.265 136 H C 0.801 175.612 175.328 -0.862 0.000 0.961 136 H CA 0.454 56.153 56.048 -0.583 0.000 1.185 136 H CB 0.550 29.829 29.762 -0.805 0.000 1.449 136 H HN 0.421 nan 8.280 nan 0.000 0.523 137 Y N -0.605 119.569 120.300 -0.209 0.000 2.723 137 Y HA 0.139 4.688 4.550 -0.002 0.000 0.272 137 Y C 2.347 178.177 175.900 -0.116 0.000 1.142 137 Y CA -0.108 57.884 58.100 -0.181 0.000 1.217 137 Y CB 0.210 38.588 38.460 -0.137 0.000 1.391 137 Y HN -0.104 nan 8.280 nan 0.000 0.479 138 L N 0.142 121.390 121.223 0.042 0.000 2.027 138 L HA -0.180 4.159 4.340 -0.002 0.000 0.206 138 L C 1.909 178.767 176.870 -0.020 0.000 1.074 138 L CA 1.922 56.770 54.840 0.013 0.000 0.745 138 L CB -0.440 41.610 42.059 -0.015 0.000 0.898 138 L HN 0.250 nan 8.230 nan 0.000 0.433 139 N N -0.299 118.371 118.700 -0.050 0.000 2.270 139 N HA -0.167 4.572 4.740 -0.002 0.000 0.181 139 N C 1.844 177.329 175.510 -0.042 0.000 1.016 139 N CA 0.828 53.849 53.050 -0.047 0.000 0.870 139 N CB 0.145 38.596 38.487 -0.060 0.000 0.979 139 N HN 0.162 nan 8.380 nan 0.000 0.431 140 Q N -0.106 119.654 119.800 -0.067 0.000 2.096 140 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 140 Q C 1.895 177.897 176.000 0.002 0.000 0.982 140 Q CA 1.282 57.053 55.803 -0.054 0.000 0.850 140 Q CB -0.182 28.471 28.738 -0.142 0.000 0.901 140 Q HN 0.360 nan 8.270 nan 0.000 0.422 141 Q N -0.362 119.447 119.800 0.015 0.000 2.046 141 Q HA -0.074 4.264 4.340 -0.002 0.000 0.200 141 Q C 2.273 178.297 176.000 0.041 0.000 0.975 141 Q CA 1.067 56.903 55.803 0.055 0.000 0.836 141 Q CB -0.507 28.270 28.738 0.065 0.000 0.896 141 Q HN 0.278 nan 8.270 nan 0.000 0.428 142 V N 1.385 121.309 119.914 0.017 0.000 2.332 142 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 142 V C 2.251 178.352 176.094 0.011 0.000 1.055 142 V CA 1.854 64.160 62.300 0.010 0.000 1.038 142 V CB -0.382 31.438 31.823 -0.004 0.000 0.651 142 V HN 0.353 nan 8.190 nan 0.000 0.450 143 K N -0.028 120.376 120.400 0.006 0.000 2.057 143 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 143 K C 2.291 178.901 176.600 0.016 0.000 1.049 143 K CA 1.435 57.725 56.287 0.004 0.000 0.931 143 K CB -0.397 32.102 32.500 -0.001 0.000 0.714 143 K HN 0.485 nan 8.250 nan 0.000 0.440 144 A N 1.317 124.161 122.820 0.041 0.000 1.898 144 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 144 A C 2.111 179.739 177.584 0.072 0.000 1.181 144 A CA 1.249 53.328 52.037 0.070 0.000 0.620 144 A CB -0.537 18.529 19.000 0.110 0.000 0.819 144 A HN 0.165 nan 8.150 nan 0.000 0.442 145 I N -0.606 120.003 120.570 0.065 0.000 2.226 145 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 145 I C 2.504 178.641 176.117 0.033 0.000 1.100 145 I CA 1.784 63.121 61.300 0.061 0.000 1.374 145 I CB -0.150 37.882 38.000 0.052 0.000 1.057 145 I HN 0.264 nan 8.210 nan 0.000 0.413 146 K N 1.471 121.879 120.400 0.012 0.000 2.057 146 K HA -0.246 4.073 4.320 -0.002 0.000 0.207 146 K C 1.977 178.549 176.600 -0.046 0.000 1.049 146 K CA 1.790 58.072 56.287 -0.008 0.000 0.931 146 K CB -0.280 32.215 32.500 -0.009 0.000 0.714 146 K HN 0.357 nan 8.250 nan 0.000 0.440 147 E N -0.037 120.117 120.200 -0.075 0.000 2.077 147 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 147 E C 1.963 178.348 176.600 -0.358 0.000 0.989 147 E CA 1.273 57.540 56.400 -0.221 0.000 0.800 147 E CB -0.131 29.468 29.700 -0.167 0.000 0.746 147 E HN 0.348 nan 8.360 nan 0.000 0.452 148 L N 0.203 121.360 121.223 -0.109 0.000 2.083 148 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 148 L C 2.623 179.517 176.870 0.040 0.000 1.083 148 L CA 1.116 55.968 54.840 0.020 0.000 0.752 148 L CB -0.588 41.569 42.059 0.164 0.000 0.899 148 L HN 0.314 nan 8.230 nan 0.000 0.433 149 G N -0.279 108.535 108.800 0.023 0.000 2.421 149 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.216 149 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.216 149 G C 1.129 176.051 174.900 0.037 0.000 1.171 149 G CA 0.930 46.053 45.100 0.038 0.000 0.775 149 G HN 0.291 nan 8.290 nan 0.000 0.543 150 D N 0.182 120.581 120.400 -0.001 0.000 2.123 150 D HA -0.096 4.542 4.640 -0.002 0.000 0.196 150 D C 2.234 178.634 176.300 0.166 0.000 0.992 150 D CA 1.012 55.039 54.000 0.044 0.000 0.833 150 D CB -0.387 40.411 40.800 -0.003 0.000 0.954 150 D HN 0.291 nan 8.370 nan 0.000 0.455 151 H N 0.079 119.198 119.070 0.082 0.000 2.321 151 H HA -0.013 4.542 4.556 -0.002 0.000 0.300 151 H C 2.452 177.733 175.328 -0.077 0.000 1.087 151 H CA 0.456 56.557 56.048 0.088 0.000 1.319 151 H CB -0.701 29.111 29.762 0.085 0.000 1.379 151 H HN -0.003 nan 8.280 nan 0.000 0.501 152 V N 0.516 120.496 119.914 0.111 0.000 2.287 152 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 152 V C 2.422 178.525 176.094 0.015 0.000 1.053 152 V CA 2.332 64.657 62.300 0.042 0.000 1.027 152 V CB -0.836 31.032 31.823 0.074 0.000 0.646 152 V HN 0.478 nan 8.190 nan 0.000 0.447 153 T N 0.113 114.693 114.554 0.044 0.000 2.684 153 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 153 T C 1.866 176.585 174.700 0.033 0.000 1.036 153 T CA 1.751 63.874 62.100 0.039 0.000 1.148 153 T CB -0.414 68.483 68.868 0.049 0.000 0.863 153 T HN 0.459 nan 8.240 nan 0.000 0.436 154 N N 1.037 119.773 118.700 0.061 0.000 2.084 154 N HA -0.016 4.723 4.740 -0.002 0.000 0.190 154 N C 1.982 177.482 175.510 -0.017 0.000 1.030 154 N CA 1.012 54.110 53.050 0.081 0.000 0.849 154 N CB -0.409 38.233 38.487 0.258 0.000 1.012 154 N HN 0.329 nan 8.380 nan 0.000 0.423 155 L N 1.140 122.246 121.223 -0.195 0.000 2.046 155 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 155 L C 2.621 179.450 176.870 -0.068 0.000 1.077 155 L CA 1.169 55.872 54.840 -0.227 0.000 0.747 155 L CB -0.270 41.582 42.059 -0.346 0.000 0.896 155 L HN 0.116 nan 8.230 nan 0.000 0.432 156 R N 0.051 120.529 120.500 -0.037 0.000 2.080 156 R HA -0.177 4.162 4.340 -0.002 0.000 0.236 156 R C 2.315 178.620 176.300 0.009 0.000 1.137 156 R CA 1.456 57.554 56.100 -0.003 0.000 0.943 156 R CB -0.279 30.026 30.300 0.008 0.000 0.846 156 R HN 0.317 nan 8.270 nan 0.000 0.431 157 K N 0.143 120.552 120.400 0.015 0.000 2.147 157 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 157 K C 1.979 178.596 176.600 0.029 0.000 1.049 157 K CA 1.283 57.584 56.287 0.024 0.000 0.936 157 K CB -0.023 32.495 32.500 0.029 0.000 0.722 157 K HN 0.207 nan 8.250 nan 0.000 0.446 158 M N -0.955 118.665 119.600 0.033 0.000 2.492 158 M HA 0.006 4.485 4.480 -0.002 0.000 0.262 158 M C 0.989 177.315 176.300 0.043 0.000 1.090 158 M CA 1.032 56.361 55.300 0.049 0.000 1.110 158 M CB 0.589 33.234 32.600 0.076 0.000 1.407 158 M HN 0.441 nan 8.290 nan 0.000 0.470 159 G N 0.096 108.914 108.800 0.030 0.000 2.175 159 G HA2 -0.090 3.868 3.960 -0.002 0.000 0.182 159 G HA3 -0.090 3.868 3.960 -0.002 0.000 0.182 159 G C 0.120 175.037 174.900 0.029 0.000 1.003 159 G CA -0.211 44.906 45.100 0.029 0.000 0.666 159 G HN 0.642 nan 8.290 nan 0.000 0.506 160 A N 0.737 123.570 122.820 0.022 0.000 2.425 160 A HA 0.701 5.020 4.320 -0.002 0.000 0.242 160 A C -0.174 177.422 177.584 0.020 0.000 1.077 160 A CA -0.239 51.811 52.037 0.021 0.000 0.781 160 A CB 0.620 19.621 19.000 0.001 0.000 1.020 160 A HN 0.142 nan 8.150 nan 0.000 0.494 161 P HA 0.077 nan 4.420 nan 0.000 0.257 161 P C 0.445 177.768 177.300 0.037 0.000 1.241 161 P CA 0.462 63.584 63.100 0.036 0.000 0.816 161 P CB 0.407 32.132 31.700 0.042 0.000 1.150 162 E N 0.575 120.794 120.200 0.031 0.000 2.058 162 E HA -0.093 4.256 4.350 -0.002 0.000 0.194 162 E C 1.075 177.695 176.600 0.032 0.000 0.997 162 E CA 0.944 57.361 56.400 0.028 0.000 0.801 162 E CB -0.787 28.927 29.700 0.023 0.000 0.746 162 E HN 0.082 nan 8.360 nan 0.000 0.450 163 S N -0.094 115.628 115.700 0.038 0.000 2.414 163 S HA 0.232 4.701 4.470 -0.002 0.000 0.290 163 S C 1.207 175.844 174.600 0.061 0.000 1.160 163 S CA -0.027 58.201 58.200 0.045 0.000 1.069 163 S CB 0.656 63.886 63.200 0.050 0.000 1.012 163 S HN 0.328 nan 8.310 nan 0.000 0.510 164 G N 4.719 113.553 108.800 0.056 0.000 2.422 164 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.218 164 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.218 164 G C 1.217 176.183 174.900 0.110 0.000 1.140 164 G CA 0.661 45.805 45.100 0.073 0.000 0.775 164 G HN 0.667 nan 8.290 nan 0.000 0.545 165 L N 1.411 122.684 121.223 0.084 0.000 2.046 165 L HA 0.108 4.447 4.340 -0.002 0.000 0.208 165 L C 3.058 180.044 176.870 0.193 0.000 1.077 165 L CA 2.116 57.024 54.840 0.113 0.000 0.747 165 L CB -0.744 41.352 42.059 0.062 0.000 0.896 165 L HN 0.228 nan 8.230 nan 0.000 0.432 166 A N -0.634 122.276 122.820 0.149 0.000 1.865 166 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 166 A C 2.143 179.860 177.584 0.223 0.000 1.191 166 A CA 1.985 54.120 52.037 0.163 0.000 0.623 166 A CB -0.710 18.352 19.000 0.103 0.000 0.826 166 A HN 0.627 nan 8.150 nan 0.000 0.444 167 E N -1.705 118.614 120.200 0.199 0.000 2.110 167 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 167 E C 1.904 178.711 176.600 0.344 0.000 0.988 167 E CA 1.456 58.003 56.400 0.246 0.000 0.804 167 E CB -0.368 29.396 29.700 0.107 0.000 0.745 167 E HN 0.819 nan 8.360 nan 0.000 0.458 168 Y N 1.689 122.088 120.300 0.165 0.000 2.128 168 Y HA -0.213 4.335 4.550 -0.002 0.000 0.284 168 Y C 2.075 178.059 175.900 0.140 0.000 1.154 168 Y CA 1.493 59.677 58.100 0.140 0.000 1.149 168 Y CB -0.169 38.342 38.460 0.085 0.000 0.976 168 Y HN -0.079 nan 8.280 nan 0.000 0.505 169 L N -1.368 120.030 121.223 0.292 0.000 2.109 169 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 169 L C 2.284 179.253 176.870 0.165 0.000 1.086 169 L CA 1.183 56.151 54.840 0.214 0.000 0.760 169 L CB -0.671 41.581 42.059 0.322 0.000 0.910 169 L HN 0.279 nan 8.230 nan 0.000 0.437 170 F N 1.181 121.165 119.950 0.057 0.000 2.134 170 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 170 F C 2.414 178.102 175.800 -0.187 0.000 1.097 170 F CA 1.886 59.864 58.000 -0.038 0.000 1.264 170 F CB -0.257 38.742 39.000 -0.003 0.000 1.001 170 F HN 0.179 nan 8.300 nan 0.000 0.479 171 D N 0.312 120.749 120.400 0.061 0.000 2.133 171 D HA -0.220 4.418 4.640 -0.002 0.000 0.195 171 D C 1.832 177.916 176.300 -0.360 0.000 0.997 171 D CA 1.430 55.333 54.000 -0.162 0.000 0.840 171 D CB 0.073 40.920 40.800 0.079 0.000 0.947 171 D HN 0.265 nan 8.370 nan 0.000 0.452 172 K N -0.178 119.992 120.400 -0.384 0.000 2.044 172 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 172 K C 2.245 178.568 176.600 -0.461 0.000 1.049 172 K CA 0.868 56.880 56.287 -0.457 0.000 0.945 172 K CB -0.700 31.462 32.500 -0.563 0.000 0.724 172 K HN 0.448 nan 8.250 nan 0.000 0.440 173 H N 0.134 119.020 119.070 -0.306 0.000 2.384 173 H HA 0.085 4.640 4.556 -0.002 0.000 0.300 173 H C 1.670 176.756 175.328 -0.404 0.000 1.057 173 H CA 1.305 57.181 56.048 -0.287 0.000 1.370 173 H CB 0.356 29.996 29.762 -0.205 0.000 1.417 173 H HN 0.127 nan 8.280 nan 0.000 0.527 174 T N 0.776 114.994 114.554 -0.560 0.000 2.983 174 T HA 0.117 4.466 4.350 -0.002 0.000 0.250 174 T C 2.123 176.377 174.700 -0.743 0.000 1.037 174 T CA 0.290 61.924 62.100 -0.776 0.000 1.142 174 T CB 0.159 68.138 68.868 -1.481 0.000 0.876 174 T HN 0.110 nan 8.240 nan 0.000 0.455 175 L N 0.571 121.289 121.223 -0.842 0.000 2.585 175 L HA 0.355 4.694 4.340 -0.002 0.000 0.226 175 L C 1.480 178.094 176.870 -0.427 0.000 1.113 175 L CA -0.367 54.065 54.840 -0.680 0.000 0.876 175 L CB -0.206 41.336 42.059 -0.862 0.000 1.072 175 L HN 0.182 nan 8.230 nan 0.000 0.468 176 G N 0.000 108.571 108.800 -0.381 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 44.932 45.100 -0.280 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925