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 2chi_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLDLYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IQKPDCDDWE SGLNAMECAL DATA SEQUENCE HLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.705 174.700 0.009 0.000 1.109 5 T CA 0.000 62.107 62.100 0.011 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 S N 2.471 118.178 115.700 0.013 0.000 2.558 6 S HA 0.081 4.550 4.470 -0.002 0.000 0.288 6 S C 1.757 176.353 174.600 -0.007 0.000 1.318 6 S CA 0.706 58.907 58.200 0.001 0.000 1.056 6 S CB 0.751 63.951 63.200 -0.001 0.000 0.853 6 S HN 0.812 nan 8.310 nan 0.000 0.505 7 Q N 3.329 123.121 119.800 -0.013 0.000 2.291 7 Q HA -0.098 4.241 4.340 -0.002 0.000 0.206 7 Q C 1.491 177.476 176.000 -0.025 0.000 0.976 7 Q CA 1.840 57.633 55.803 -0.016 0.000 0.875 7 Q CB -0.540 28.188 28.738 -0.017 0.000 0.927 7 Q HN 0.723 nan 8.270 nan 0.000 0.450 8 V N -2.053 117.841 119.914 -0.034 0.000 3.354 8 V HA 0.175 4.294 4.120 -0.002 0.000 0.258 8 V C 1.166 177.225 176.094 -0.058 0.000 1.159 8 V CA -0.076 62.193 62.300 -0.053 0.000 1.125 8 V CB -0.514 31.264 31.823 -0.074 0.000 0.774 8 V HN 0.186 nan 8.190 nan 0.000 0.464 9 R N 1.784 122.264 120.500 -0.032 0.000 2.522 9 R HA 0.295 4.634 4.340 -0.002 0.000 0.284 9 R C -0.263 176.036 176.300 -0.002 0.000 1.032 9 R CA 0.321 56.415 56.100 -0.010 0.000 1.049 9 R CB 0.201 30.525 30.300 0.040 0.000 0.956 9 R HN 0.732 nan 8.270 nan 0.000 0.422 10 Q N 3.623 123.425 119.800 0.003 0.000 2.313 10 Q HA 0.057 4.396 4.340 -0.002 0.000 0.255 10 Q C -1.089 174.940 176.000 0.049 0.000 0.944 10 Q CA -0.495 55.315 55.803 0.012 0.000 0.881 10 Q CB 1.048 29.774 28.738 -0.021 0.000 1.375 10 Q HN 0.796 nan 8.270 nan 0.000 0.422 11 N N 2.165 120.909 118.700 0.073 0.000 2.725 11 N HA -0.254 4.485 4.740 -0.002 0.000 0.249 11 N C -2.156 173.469 175.510 0.192 0.000 1.103 11 N CA 0.986 54.097 53.050 0.102 0.000 0.707 11 N CB -0.887 37.647 38.487 0.078 0.000 1.043 11 N HN 0.566 nan 8.380 nan 0.000 0.553 12 Y N 1.358 121.669 120.300 0.017 0.000 2.388 12 Y HA 0.375 4.924 4.550 -0.002 0.000 0.328 12 Y C 0.047 175.973 175.900 0.043 0.000 0.963 12 Y CA -1.193 56.924 58.100 0.029 0.000 1.240 12 Y CB 0.274 38.732 38.460 -0.003 0.000 1.118 12 Y HN 0.177 nan 8.280 nan 0.000 0.484 13 H N 5.031 123.977 119.070 -0.205 0.000 2.629 13 H HA 0.042 4.597 4.556 -0.002 0.000 0.357 13 H C 1.054 176.188 175.328 -0.323 0.000 1.121 13 H CA 0.856 56.786 56.048 -0.196 0.000 1.406 13 H CB 1.417 31.097 29.762 -0.136 0.000 1.456 13 H HN 0.918 nan 8.280 nan 0.000 0.579 14 Q N 2.615 122.187 119.800 -0.379 0.000 2.181 14 Q HA -0.176 4.162 4.340 -0.002 0.000 0.205 14 Q C 0.481 176.458 176.000 -0.038 0.000 0.980 14 Q CA 1.923 57.608 55.803 -0.198 0.000 0.862 14 Q CB 0.116 28.739 28.738 -0.193 0.000 0.905 14 Q HN 0.565 nan 8.270 nan 0.000 0.429 15 D N 0.815 121.367 120.400 0.254 0.000 2.144 15 D HA -0.070 4.568 4.640 -0.002 0.000 0.200 15 D C 1.924 178.197 176.300 -0.043 0.000 0.978 15 D CA 1.424 55.480 54.000 0.094 0.000 0.833 15 D CB -0.124 40.696 40.800 0.034 0.000 0.961 15 D HN 0.257 nan 8.370 nan 0.000 0.470 16 S N 0.331 115.961 115.700 -0.116 0.000 2.355 16 S HA -0.173 4.295 4.470 -0.002 0.000 0.222 16 S C 1.850 176.292 174.600 -0.262 0.000 1.031 16 S CA 1.046 59.120 58.200 -0.210 0.000 0.993 16 S CB -0.167 62.850 63.200 -0.304 0.000 0.859 16 S HN 0.372 nan 8.310 nan 0.000 0.453 17 E N 1.357 121.279 120.200 -0.464 0.000 2.058 17 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 17 E C 2.108 178.689 176.600 -0.031 0.000 0.997 17 E CA 1.205 57.466 56.400 -0.232 0.000 0.801 17 E CB -0.282 29.296 29.700 -0.203 0.000 0.746 17 E HN 0.471 nan 8.360 nan 0.000 0.450 18 A N 1.057 123.852 122.820 -0.042 0.000 1.902 18 A HA -0.064 4.254 4.320 -0.002 0.000 0.217 18 A C 2.397 179.986 177.584 0.007 0.000 1.181 18 A CA 1.783 53.819 52.037 -0.001 0.000 0.623 18 A CB -0.757 18.232 19.000 -0.018 0.000 0.818 18 A HN 0.435 nan 8.150 nan 0.000 0.443 19 A N -0.130 122.683 122.820 -0.012 0.000 1.933 19 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 19 A C 2.003 179.597 177.584 0.017 0.000 1.175 19 A CA 1.515 53.552 52.037 -0.001 0.000 0.628 19 A CB -0.448 18.544 19.000 -0.013 0.000 0.814 19 A HN 0.408 nan 8.150 nan 0.000 0.444 20 I N 0.658 121.244 120.570 0.026 0.000 2.226 20 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 20 I C 1.869 178.020 176.117 0.056 0.000 1.100 20 I CA 1.253 62.580 61.300 0.045 0.000 1.374 20 I CB -1.461 36.588 38.000 0.082 0.000 1.057 20 I HN 0.325 nan 8.210 nan 0.000 0.413 21 N N 1.108 119.851 118.700 0.071 0.000 2.166 21 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 21 N C 1.916 177.470 175.510 0.073 0.000 1.019 21 N CA 1.042 54.145 53.050 0.088 0.000 0.856 21 N CB -0.257 38.306 38.487 0.127 0.000 0.993 21 N HN 0.403 nan 8.380 nan 0.000 0.426 22 R N 0.435 120.967 120.500 0.053 0.000 2.096 22 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 22 R C 2.076 178.408 176.300 0.053 0.000 1.127 22 R CA 1.090 57.217 56.100 0.044 0.000 0.968 22 R CB -0.174 30.141 30.300 0.026 0.000 0.861 22 R HN 0.212 nan 8.270 nan 0.000 0.440 23 Q N 1.132 120.961 119.800 0.049 0.000 2.123 23 Q HA -0.048 4.291 4.340 -0.002 0.000 0.199 23 Q C 1.844 177.895 176.000 0.085 0.000 0.966 23 Q CA 1.283 57.118 55.803 0.053 0.000 0.845 23 Q CB -0.084 28.661 28.738 0.011 0.000 0.907 23 Q HN 0.313 nan 8.270 nan 0.000 0.439 24 I N 0.724 121.344 120.570 0.084 0.000 2.163 24 I HA -0.323 3.845 4.170 -0.002 0.000 0.243 24 I C 2.416 178.604 176.117 0.119 0.000 1.085 24 I CA 1.472 62.836 61.300 0.106 0.000 1.347 24 I CB -0.510 37.544 38.000 0.089 0.000 1.044 24 I HN 0.410 nan 8.210 nan 0.000 0.408 25 N N 1.047 119.811 118.700 0.106 0.000 2.166 25 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 25 N C 2.014 177.621 175.510 0.162 0.000 1.019 25 N CA 1.269 54.390 53.050 0.117 0.000 0.856 25 N CB 0.012 38.552 38.487 0.087 0.000 0.993 25 N HN 0.190 nan 8.380 nan 0.000 0.426 26 L N 1.847 123.158 121.223 0.148 0.000 2.046 26 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 26 L C 1.739 178.764 176.870 0.259 0.000 1.077 26 L CA 1.785 56.740 54.840 0.192 0.000 0.747 26 L CB -0.807 41.334 42.059 0.136 0.000 0.896 26 L HN 0.067 nan 8.230 nan 0.000 0.432 27 D N -0.709 119.827 120.400 0.226 0.000 2.144 27 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 27 D C 2.305 178.737 176.300 0.221 0.000 0.978 27 D CA 1.353 55.505 54.000 0.253 0.000 0.833 27 D CB 0.038 41.013 40.800 0.291 0.000 0.961 27 D HN 0.368 nan 8.370 nan 0.000 0.470 28 L N -0.098 121.244 121.223 0.198 0.000 2.046 28 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 28 L C 2.518 179.517 176.870 0.215 0.000 1.077 28 L CA 0.949 55.889 54.840 0.166 0.000 0.747 28 L CB -0.534 41.600 42.059 0.126 0.000 0.896 28 L HN 0.065 nan 8.230 nan 0.000 0.432 29 Y N 0.857 121.243 120.300 0.143 0.000 2.128 29 Y HA -0.308 4.241 4.550 -0.002 0.000 0.284 29 Y C 2.483 178.488 175.900 0.175 0.000 1.154 29 Y CA 1.361 59.569 58.100 0.180 0.000 1.149 29 Y CB -0.350 38.194 38.460 0.140 0.000 0.976 29 Y HN 0.104 nan 8.280 nan 0.000 0.505 30 A N -0.941 121.945 122.820 0.110 0.000 1.902 30 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 30 A C 2.510 180.126 177.584 0.054 0.000 1.181 30 A CA 1.952 53.982 52.037 -0.012 0.000 0.623 30 A CB -1.457 17.636 19.000 0.154 0.000 0.818 30 A HN 0.525 nan 8.150 nan 0.000 0.443 31 S N -2.017 113.776 115.700 0.155 0.000 2.370 31 S HA -0.205 4.264 4.470 -0.002 0.000 0.226 31 S C 1.944 176.671 174.600 0.211 0.000 1.033 31 S CA 1.728 60.041 58.200 0.189 0.000 1.011 31 S CB -0.504 62.784 63.200 0.146 0.000 0.852 31 S HN 0.617 nan 8.310 nan 0.000 0.457 32 Y N 2.024 122.310 120.300 -0.024 0.000 2.220 32 Y HA 0.017 4.566 4.550 -0.002 0.000 0.291 32 Y C 2.376 178.217 175.900 -0.099 0.000 1.129 32 Y CA 0.627 58.705 58.100 -0.037 0.000 1.161 32 Y CB -0.927 37.510 38.460 -0.038 0.000 0.997 32 Y HN 0.107 nan 8.280 nan 0.000 0.522 33 V N -0.641 119.134 119.914 -0.231 0.000 2.282 33 V HA -0.358 3.761 4.120 -0.002 0.000 0.249 33 V C 2.083 177.978 176.094 -0.333 0.000 1.057 33 V CA 2.248 64.327 62.300 -0.369 0.000 1.032 33 V CB -1.014 30.466 31.823 -0.573 0.000 0.645 33 V HN 0.321 nan 8.190 nan 0.000 0.447 34 Y N -0.840 119.348 120.300 -0.187 0.000 2.263 34 Y HA -0.113 4.436 4.550 -0.002 0.000 0.292 34 Y C 2.109 177.981 175.900 -0.047 0.000 1.130 34 Y CA 1.078 59.078 58.100 -0.167 0.000 1.179 34 Y CB -0.597 37.829 38.460 -0.058 0.000 0.998 34 Y HN 0.180 nan 8.280 nan 0.000 0.532 35 L N -0.807 120.543 121.223 0.211 0.000 2.012 35 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 35 L C 2.603 179.642 176.870 0.282 0.000 1.073 35 L CA 2.210 57.213 54.840 0.272 0.000 0.748 35 L CB -1.185 41.075 42.059 0.335 0.000 0.891 35 L HN 0.183 nan 8.230 nan 0.000 0.431 36 S N -1.088 114.699 115.700 0.144 0.000 2.356 36 S HA -0.236 4.233 4.470 -0.002 0.000 0.223 36 S C 2.045 176.779 174.600 0.224 0.000 1.032 36 S CA 1.776 60.096 58.200 0.199 0.000 1.005 36 S CB -0.262 63.046 63.200 0.181 0.000 0.867 36 S HN 0.516 nan 8.310 nan 0.000 0.449 37 M N 0.706 120.193 119.600 -0.190 0.000 2.080 37 M HA -0.099 4.379 4.480 -0.002 0.000 0.260 37 M C 2.599 179.044 176.300 0.241 0.000 1.068 37 M CA 1.744 56.772 55.300 -0.453 0.000 1.109 37 M CB -0.725 31.221 32.600 -1.092 0.000 1.342 37 M HN 0.446 nan 8.290 nan 0.000 0.405 38 S N -0.247 115.634 115.700 0.302 0.000 2.359 38 S HA -0.198 4.271 4.470 -0.002 0.000 0.223 38 S C 1.742 176.460 174.600 0.196 0.000 1.039 38 S CA 1.588 59.989 58.200 0.336 0.000 1.042 38 S CB -0.375 62.897 63.200 0.120 0.000 0.915 38 S HN 0.480 nan 8.310 nan 0.000 0.439 39 Y N -0.152 120.304 120.300 0.260 0.000 2.509 39 Y HA 0.045 4.593 4.550 -0.002 0.000 0.293 39 Y C 2.075 178.084 175.900 0.182 0.000 1.133 39 Y CA 0.887 59.107 58.100 0.200 0.000 1.283 39 Y CB -0.540 38.012 38.460 0.154 0.000 1.001 39 Y HN 0.500 nan 8.280 nan 0.000 0.555 40 Y N -0.452 119.957 120.300 0.182 0.000 2.165 40 Y HA -0.292 4.257 4.550 -0.002 0.000 0.286 40 Y C 1.524 177.328 175.900 -0.160 0.000 1.155 40 Y CA 1.532 59.626 58.100 -0.011 0.000 1.164 40 Y CB -0.796 37.630 38.460 -0.057 0.000 0.978 40 Y HN 0.058 nan 8.280 nan 0.000 0.513 41 F N 0.076 120.105 119.950 0.132 0.000 2.604 41 F HA -0.020 4.505 4.527 -0.002 0.000 0.298 41 F C 1.913 177.696 175.800 -0.029 0.000 1.131 41 F CA 1.398 59.406 58.000 0.013 0.000 1.457 41 F CB -0.440 38.690 39.000 0.216 0.000 1.095 41 F HN 0.151 nan 8.300 nan 0.000 0.574 42 D N -0.176 120.281 120.400 0.094 0.000 2.347 42 D HA -0.016 4.622 4.640 -0.002 0.000 0.213 42 D C 0.781 177.100 176.300 0.032 0.000 0.985 42 D CA 0.112 54.147 54.000 0.058 0.000 0.879 42 D CB 0.166 40.987 40.800 0.036 0.000 0.919 42 D HN 0.030 nan 8.370 nan 0.000 0.526 43 R N 0.991 121.458 120.500 -0.054 0.000 2.640 43 R HA 0.007 4.345 4.340 -0.002 0.000 0.270 43 R C 1.397 177.659 176.300 -0.063 0.000 1.024 43 R CA 0.660 56.712 56.100 -0.080 0.000 1.085 43 R CB 0.430 30.608 30.300 -0.204 0.000 0.963 43 R HN 0.340 nan 8.270 nan 0.000 0.426 44 D N 1.904 122.287 120.400 -0.029 0.000 2.263 44 D HA -0.174 4.464 4.640 -0.002 0.000 0.208 44 D C 0.244 176.527 176.300 -0.028 0.000 0.971 44 D CA 1.113 55.105 54.000 -0.013 0.000 0.867 44 D CB 0.038 40.838 40.800 0.000 0.000 0.929 44 D HN 0.606 nan 8.370 nan 0.000 0.492 45 D N 0.162 120.525 120.400 -0.061 0.000 2.342 45 D HA 0.042 4.680 4.640 -0.002 0.000 0.221 45 D C 1.426 177.664 176.300 -0.103 0.000 1.101 45 D CA -0.257 53.705 54.000 -0.062 0.000 0.837 45 D CB 0.710 41.478 40.800 -0.054 0.000 0.938 45 D HN 0.253 nan 8.370 nan 0.000 0.508 46 V N -0.128 119.701 119.914 -0.141 0.000 3.278 46 V HA 0.440 4.559 4.120 -0.002 0.000 0.215 46 V C 0.986 177.070 176.094 -0.017 0.000 1.287 46 V CA 0.277 62.473 62.300 -0.173 0.000 1.302 46 V CB -0.464 31.040 31.823 -0.531 0.000 1.228 46 V HN 0.292 nan 8.190 nan 0.000 0.523 47 A N 0.817 123.639 122.820 0.002 0.000 2.800 47 A HA -0.193 4.126 4.320 -0.002 0.000 0.292 47 A C -0.077 177.585 177.584 0.129 0.000 1.474 47 A CA 0.821 52.897 52.037 0.066 0.000 0.744 47 A CB -2.162 16.871 19.000 0.055 0.000 1.044 47 A HN 0.473 nan 8.150 nan 0.000 0.489 48 L N -0.387 120.955 121.223 0.198 0.000 2.371 48 L HA 0.290 4.629 4.340 -0.002 0.000 0.262 48 L C 1.380 178.374 176.870 0.207 0.000 1.054 48 L CA -0.520 54.458 54.840 0.229 0.000 0.924 48 L CB 0.930 43.156 42.059 0.278 0.000 1.295 48 L HN 0.420 nan 8.230 nan 0.000 0.441 49 K N 0.581 121.041 120.400 0.100 0.000 2.147 49 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 49 K C 1.347 177.951 176.600 0.007 0.000 1.049 49 K CA 1.127 57.443 56.287 0.049 0.000 0.936 49 K CB 0.148 32.651 32.500 0.006 0.000 0.722 49 K HN 0.532 nan 8.250 nan 0.000 0.446 50 N N 0.159 118.835 118.700 -0.040 0.000 2.333 50 N HA -0.037 4.701 4.740 -0.002 0.000 0.178 50 N C 1.627 177.007 175.510 -0.217 0.000 1.018 50 N CA 0.859 53.817 53.050 -0.153 0.000 0.882 50 N CB -0.151 38.183 38.487 -0.256 0.000 0.984 50 N HN 0.072 nan 8.380 nan 0.000 0.434 51 F N 2.034 121.814 119.950 -0.283 0.000 2.126 51 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 51 F C 2.481 178.151 175.800 -0.217 0.000 1.096 51 F CA 1.261 58.978 58.000 -0.471 0.000 1.255 51 F CB -0.486 37.989 39.000 -0.874 0.000 0.997 51 F HN 0.025 nan 8.300 nan 0.000 0.479 52 A N -0.022 122.912 122.820 0.189 0.000 1.877 52 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 52 A C 2.217 179.829 177.584 0.048 0.000 1.186 52 A CA 1.846 54.001 52.037 0.197 0.000 0.620 52 A CB -0.641 18.421 19.000 0.102 0.000 0.822 52 A HN 0.337 nan 8.150 nan 0.000 0.443 53 K N -1.792 118.594 120.400 -0.023 0.000 2.026 53 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 53 K C 2.009 178.564 176.600 -0.076 0.000 1.048 53 K CA 1.742 57.992 56.287 -0.061 0.000 0.929 53 K CB -0.430 32.023 32.500 -0.078 0.000 0.713 53 K HN 0.612 nan 8.250 nan 0.000 0.439 54 Y N 0.714 120.844 120.300 -0.284 0.000 2.128 54 Y HA -0.273 4.276 4.550 -0.002 0.000 0.284 54 Y C 1.860 177.578 175.900 -0.303 0.000 1.154 54 Y CA 1.623 59.495 58.100 -0.381 0.000 1.149 54 Y CB -0.238 37.825 38.460 -0.662 0.000 0.976 54 Y HN -0.082 nan 8.280 nan 0.000 0.505 55 F N -0.857 119.095 119.950 0.004 0.000 2.234 55 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 55 F C 2.125 177.806 175.800 -0.199 0.000 1.087 55 F CA 0.874 58.824 58.000 -0.084 0.000 1.340 55 F CB -1.122 37.986 39.000 0.179 0.000 1.031 55 F HN 0.160 nan 8.300 nan 0.000 0.500 56 L N -0.287 120.928 121.223 -0.013 0.000 2.046 56 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 56 L C 2.500 179.138 176.870 -0.386 0.000 1.077 56 L CA 1.912 56.636 54.840 -0.194 0.000 0.747 56 L CB -1.040 40.911 42.059 -0.180 0.000 0.896 56 L HN 0.221 nan 8.230 nan 0.000 0.432 57 H N -1.315 117.544 119.070 -0.351 0.000 2.352 57 H HA -0.168 4.387 4.556 -0.002 0.000 0.299 57 H C 2.153 177.251 175.328 -0.383 0.000 1.097 57 H CA 2.010 57.865 56.048 -0.321 0.000 1.311 57 H CB 0.116 29.700 29.762 -0.297 0.000 1.377 57 H HN 0.347 nan 8.280 nan 0.000 0.504 58 Q N -0.032 119.415 119.800 -0.589 0.000 2.096 58 Q HA -0.169 4.170 4.340 -0.002 0.000 0.204 58 Q C 2.643 178.301 176.000 -0.571 0.000 0.982 58 Q CA 1.507 56.821 55.803 -0.815 0.000 0.850 58 Q CB -0.686 27.172 28.738 -1.466 0.000 0.901 58 Q HN 0.479 nan 8.270 nan 0.000 0.422 59 S N -0.300 115.197 115.700 -0.338 0.000 2.359 59 S HA -0.188 4.280 4.470 -0.002 0.000 0.224 59 S C 1.722 176.292 174.600 -0.050 0.000 1.035 59 S CA 1.378 59.540 58.200 -0.063 0.000 1.018 59 S CB -0.201 62.998 63.200 -0.002 0.000 0.876 59 S HN 0.554 nan 8.310 nan 0.000 0.448 60 H N 0.019 118.992 119.070 -0.161 0.000 2.423 60 H HA -0.008 4.546 4.556 -0.002 0.000 0.297 60 H C 2.346 177.522 175.328 -0.254 0.000 1.075 60 H CA 1.330 57.281 56.048 -0.162 0.000 1.342 60 H CB -0.057 29.622 29.762 -0.138 0.000 1.395 60 H HN 0.585 nan 8.280 nan 0.000 0.530 61 E N 0.991 121.003 120.200 -0.312 0.000 2.051 61 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 61 E C 1.840 178.077 176.600 -0.605 0.000 0.991 61 E CA 1.066 57.193 56.400 -0.455 0.000 0.799 61 E CB 0.233 29.596 29.700 -0.562 0.000 0.748 61 E HN 0.404 nan 8.360 nan 0.000 0.449 62 E N 0.593 120.541 120.200 -0.419 0.000 2.110 62 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 62 E C 2.101 178.666 176.600 -0.059 0.000 0.988 62 E CA 0.727 56.975 56.400 -0.253 0.000 0.804 62 E CB -0.359 29.376 29.700 0.058 0.000 0.745 62 E HN 0.301 nan 8.360 nan 0.000 0.458 63 R N 1.118 121.605 120.500 -0.021 0.000 2.081 63 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 63 R C 1.716 178.036 176.300 0.034 0.000 1.131 63 R CA 1.155 57.277 56.100 0.037 0.000 0.960 63 R CB 0.079 30.408 30.300 0.049 0.000 0.856 63 R HN -0.002 nan 8.270 nan 0.000 0.436 64 E N 0.314 120.499 120.200 -0.024 0.000 2.110 64 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 64 E C 1.934 178.621 176.600 0.146 0.000 0.988 64 E CA 1.370 57.782 56.400 0.021 0.000 0.804 64 E CB -0.540 29.145 29.700 -0.025 0.000 0.745 64 E HN 0.666 nan 8.360 nan 0.000 0.458 65 H N 0.155 119.280 119.070 0.091 0.000 2.352 65 H HA -0.074 4.481 4.556 -0.002 0.000 0.299 65 H C 2.030 177.527 175.328 0.281 0.000 1.097 65 H CA 0.910 57.080 56.048 0.203 0.000 1.311 65 H CB 0.097 30.017 29.762 0.264 0.000 1.377 65 H HN 0.199 nan 8.280 nan 0.000 0.504 66 A N 1.230 124.238 122.820 0.314 0.000 1.898 66 A HA -0.185 4.133 4.320 -0.002 0.000 0.216 66 A C 2.105 179.796 177.584 0.178 0.000 1.181 66 A CA 1.598 53.770 52.037 0.224 0.000 0.620 66 A CB -0.288 18.808 19.000 0.160 0.000 0.819 66 A HN 0.448 nan 8.150 nan 0.000 0.442 67 E N -0.492 119.794 120.200 0.145 0.000 2.110 67 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 67 E C 2.056 178.732 176.600 0.128 0.000 0.988 67 E CA 1.305 57.767 56.400 0.103 0.000 0.804 67 E CB -0.119 29.621 29.700 0.066 0.000 0.745 67 E HN 0.659 nan 8.360 nan 0.000 0.458 68 K N 0.939 121.454 120.400 0.191 0.000 2.148 68 K HA -0.123 4.196 4.320 -0.002 0.000 0.204 68 K C 2.026 178.811 176.600 0.309 0.000 1.050 68 K CA 0.710 57.138 56.287 0.235 0.000 0.942 68 K CB 0.056 32.704 32.500 0.246 0.000 0.724 68 K HN 0.073 nan 8.250 nan 0.000 0.446 69 L N 0.392 121.801 121.223 0.311 0.000 2.109 69 L HA -0.113 4.225 4.340 -0.002 0.000 0.207 69 L C 2.497 179.404 176.870 0.062 0.000 1.086 69 L CA 0.977 55.929 54.840 0.187 0.000 0.760 69 L CB -0.209 41.938 42.059 0.146 0.000 0.910 69 L HN 0.233 nan 8.230 nan 0.000 0.437 70 M N -0.501 119.144 119.600 0.074 0.000 2.117 70 M HA -0.237 4.241 4.480 -0.002 0.000 0.262 70 M C 2.376 178.677 176.300 0.001 0.000 1.065 70 M CA 1.679 56.997 55.300 0.030 0.000 1.114 70 M CB -0.346 32.274 32.600 0.033 0.000 1.361 70 M HN 0.117 nan 8.290 nan 0.000 0.408 71 K N 0.804 121.215 120.400 0.019 0.000 2.057 71 K HA -0.178 4.140 4.320 -0.002 0.000 0.207 71 K C 2.045 178.610 176.600 -0.059 0.000 1.049 71 K CA 1.081 57.366 56.287 -0.004 0.000 0.931 71 K CB -0.218 32.301 32.500 0.032 0.000 0.714 71 K HN 0.248 nan 8.250 nan 0.000 0.440 72 L N 1.638 122.799 121.223 -0.105 0.000 2.012 72 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 72 L C 2.352 179.071 176.870 -0.252 0.000 1.073 72 L CA 2.026 56.689 54.840 -0.295 0.000 0.748 72 L CB -1.071 40.554 42.059 -0.723 0.000 0.891 72 L HN 0.378 nan 8.230 nan 0.000 0.431 73 Q N 0.557 120.270 119.800 -0.145 0.000 2.045 73 Q HA -0.246 4.093 4.340 -0.002 0.000 0.206 73 Q C 1.964 177.899 176.000 -0.109 0.000 0.991 73 Q CA 2.507 58.267 55.803 -0.072 0.000 0.851 73 Q CB -0.214 28.529 28.738 0.008 0.000 0.911 73 Q HN 0.507 nan 8.270 nan 0.000 0.418 74 N N -0.295 118.349 118.700 -0.093 0.000 2.188 74 N HA -0.129 4.610 4.740 -0.002 0.000 0.184 74 N C 1.644 177.080 175.510 -0.124 0.000 1.018 74 N CA 1.239 54.235 53.050 -0.089 0.000 0.858 74 N CB -0.194 38.254 38.487 -0.065 0.000 0.989 74 N HN 0.416 nan 8.380 nan 0.000 0.426 75 Q N 0.049 119.761 119.800 -0.147 0.000 2.112 75 Q HA -0.040 4.298 4.340 -0.002 0.000 0.206 75 Q C 1.307 177.158 176.000 -0.248 0.000 0.987 75 Q CA 1.085 56.789 55.803 -0.166 0.000 0.858 75 Q CB 0.080 28.729 28.738 -0.149 0.000 0.905 75 Q HN 0.193 nan 8.270 nan 0.000 0.420 76 R N -1.094 119.180 120.500 -0.377 0.000 2.297 76 R HA 0.075 4.413 4.340 -0.002 0.000 0.197 76 R C 1.106 177.182 176.300 -0.374 0.000 0.943 76 R CA 0.812 56.565 56.100 -0.577 0.000 1.038 76 R CB 0.418 29.948 30.300 -1.283 0.000 0.957 76 R HN 0.456 nan 8.270 nan 0.000 0.484 77 G N 0.099 108.780 108.800 -0.198 0.000 2.141 77 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.242 77 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.242 77 G C 0.514 175.439 174.900 0.041 0.000 0.982 77 G CA 0.095 45.157 45.100 -0.063 0.000 0.662 77 G HN 0.593 nan 8.290 nan 0.000 0.527 78 G N -0.877 107.977 108.800 0.090 0.000 2.616 78 G HA2 0.580 4.539 3.960 -0.002 0.000 0.268 78 G HA3 0.580 4.539 3.960 -0.002 0.000 0.268 78 G C -0.121 174.840 174.900 0.101 0.000 1.213 78 G CA -0.611 44.629 45.100 0.233 0.000 0.926 78 G HN 0.306 nan 8.290 nan 0.000 0.523 79 R N -0.134 120.434 120.500 0.115 0.000 2.480 79 R HA 0.311 4.650 4.340 -0.002 0.000 0.306 79 R C -0.325 175.934 176.300 -0.067 0.000 0.958 79 R CA -0.757 55.336 56.100 -0.011 0.000 0.861 79 R CB 1.652 31.959 30.300 0.012 0.000 1.171 79 R HN 0.448 nan 8.270 nan 0.000 0.445 80 I N 3.675 124.129 120.570 -0.193 0.000 2.533 80 I HA 0.090 4.259 4.170 -0.002 0.000 0.284 80 I C -0.250 175.630 176.117 -0.396 0.000 1.109 80 I CA 0.548 61.753 61.300 -0.157 0.000 1.412 80 I CB 0.218 38.144 38.000 -0.123 0.000 1.396 80 I HN 0.285 nan 8.210 nan 0.000 0.543 81 F N 6.725 126.688 119.950 0.020 0.000 2.496 81 F HA 0.447 4.973 4.527 -0.002 0.000 0.341 81 F C -0.118 175.693 175.800 0.019 0.000 1.134 81 F CA -0.454 57.555 58.000 0.016 0.000 0.968 81 F CB 1.121 40.128 39.000 0.011 0.000 1.205 81 F HN 0.169 nan 8.300 nan 0.000 0.436 82 L N 4.066 125.371 121.223 0.138 0.000 2.399 82 L HA 0.441 4.780 4.340 -0.002 0.000 0.266 82 L C -0.101 176.833 176.870 0.108 0.000 1.114 82 L CA -0.637 54.261 54.840 0.096 0.000 0.804 82 L CB 0.779 42.867 42.059 0.049 0.000 1.146 82 L HN 0.472 nan 8.230 nan 0.000 0.451 83 Q N 0.483 120.334 119.800 0.084 0.000 2.496 83 Q HA 0.343 4.682 4.340 -0.002 0.000 0.286 83 Q C -1.303 174.733 176.000 0.061 0.000 1.103 83 Q CA -0.984 54.861 55.803 0.070 0.000 0.813 83 Q CB 1.555 30.330 28.738 0.062 0.000 1.444 83 Q HN 0.435 nan 8.270 nan 0.000 0.443 84 D N 0.977 121.410 120.400 0.055 0.000 2.506 84 D HA 0.065 4.704 4.640 -0.002 0.000 0.234 84 D C -0.014 176.335 176.300 0.082 0.000 1.143 84 D CA 0.614 54.650 54.000 0.059 0.000 0.871 84 D CB 0.494 41.330 40.800 0.060 0.000 1.190 84 D HN 0.286 nan 8.370 nan 0.000 0.459 85 I N 2.929 123.551 120.570 0.087 0.000 2.291 85 I HA 0.004 4.172 4.170 -0.002 0.000 0.292 85 I C 0.676 176.954 176.117 0.269 0.000 1.064 85 I CA -0.732 60.661 61.300 0.155 0.000 1.269 85 I CB 0.475 38.500 38.000 0.042 0.000 1.418 85 I HN -0.048 nan 8.210 nan 0.000 0.485 86 Q N 6.114 126.111 119.800 0.329 0.000 2.364 86 Q HA 0.081 4.420 4.340 -0.002 0.000 0.267 86 Q C 0.021 176.329 176.000 0.514 0.000 0.999 86 Q CA -0.110 55.890 55.803 0.329 0.000 0.886 86 Q CB 0.820 29.666 28.738 0.179 0.000 1.243 86 Q HN 0.582 nan 8.270 nan 0.000 0.415 87 K N 1.790 122.400 120.400 0.351 0.000 2.319 87 K HA 0.317 4.635 4.320 -0.002 0.000 0.265 87 K C -2.298 174.400 176.600 0.163 0.000 1.000 87 K CA -1.275 55.126 56.287 0.189 0.000 0.943 87 K CB -0.307 32.245 32.500 0.087 0.000 0.950 87 K HN 0.161 nan 8.250 nan 0.000 0.485 88 P HA -0.002 nan 4.420 nan 0.000 0.270 88 P C -0.280 177.044 177.300 0.040 0.000 1.223 88 P CA -0.286 62.849 63.100 0.058 0.000 0.785 88 P CB 0.449 32.165 31.700 0.028 0.000 0.923 89 D N -0.515 119.928 120.400 0.071 0.000 2.219 89 D HA -0.056 4.582 4.640 -0.002 0.000 0.205 89 D C 0.188 176.334 176.300 -0.257 0.000 0.970 89 D CA 1.153 55.123 54.000 -0.051 0.000 0.851 89 D CB -0.132 40.666 40.800 -0.002 0.000 0.943 89 D HN 0.281 nan 8.370 nan 0.000 0.488 90 C N 0.650 119.629 119.300 -0.535 0.000 2.493 90 C HA 0.299 4.758 4.460 -0.002 0.000 0.326 90 C C 1.254 175.740 174.990 -0.840 0.000 1.200 90 C CA -0.972 57.503 59.018 -0.905 0.000 1.739 90 C CB 2.285 29.010 27.740 -1.692 0.000 2.300 90 C HN 0.193 nan 8.230 nan 0.000 0.500 91 D N 0.086 120.116 120.400 -0.616 0.000 2.324 91 D HA 0.028 4.667 4.640 -0.002 0.000 0.212 91 D C 0.056 176.075 176.300 -0.468 0.000 0.984 91 D CA 1.101 54.859 54.000 -0.403 0.000 0.885 91 D CB 0.235 40.907 40.800 -0.212 0.000 0.996 91 D HN 0.622 nan 8.370 nan 0.000 0.505 92 D N -0.708 119.321 120.400 -0.618 0.000 2.408 92 D HA 0.083 4.722 4.640 -0.002 0.000 0.243 92 D C -0.395 175.334 176.300 -0.952 0.000 1.075 92 D CA -0.604 53.058 54.000 -0.563 0.000 0.832 92 D CB 0.928 41.587 40.800 -0.237 0.000 1.162 92 D HN -0.045 nan 8.370 nan 0.000 0.515 93 W N 3.123 123.663 121.300 -1.267 0.000 3.239 93 W HA 0.193 4.852 4.660 -0.002 0.000 0.368 93 W C 1.439 177.560 176.519 -0.663 0.000 1.154 93 W CA -0.295 56.498 57.345 -0.920 0.000 1.860 93 W CB 0.385 29.312 29.460 -0.889 0.000 1.094 93 W HN 0.609 nan 8.180 nan 0.000 0.643 94 E N -0.849 119.104 120.200 -0.412 0.000 4.540 94 E HA -0.294 4.055 4.350 -0.002 0.000 0.175 94 E C 0.494 177.170 176.600 0.126 0.000 1.236 94 E CA 1.856 58.227 56.400 -0.049 0.000 2.396 94 E CB -1.488 28.194 29.700 -0.031 0.000 1.797 94 E HN 0.218 nan 8.360 nan 0.000 0.437 95 S N -2.136 113.664 115.700 0.167 0.000 2.615 95 S HA 0.540 5.008 4.470 -0.002 0.000 0.268 95 S C 0.780 175.590 174.600 0.350 0.000 1.146 95 S CA -0.305 58.033 58.200 0.231 0.000 0.818 95 S CB 1.229 64.502 63.200 0.122 0.000 1.111 95 S HN 0.374 nan 8.310 nan 0.000 0.465 96 G N 0.495 109.391 108.800 0.159 0.000 2.446 96 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.217 96 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.217 96 G C 1.204 176.184 174.900 0.134 0.000 1.168 96 G CA 1.184 46.128 45.100 -0.260 0.000 0.771 96 G HN 0.813 nan 8.290 nan 0.000 0.551 97 L N 1.315 122.587 121.223 0.083 0.000 2.017 97 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 97 L C 2.286 179.238 176.870 0.136 0.000 1.073 97 L CA 2.556 57.446 54.840 0.083 0.000 0.745 97 L CB -0.979 41.098 42.059 0.030 0.000 0.894 97 L HN 0.300 nan 8.230 nan 0.000 0.432 98 N N -0.383 118.403 118.700 0.143 0.000 2.120 98 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 98 N C 1.801 177.426 175.510 0.193 0.000 1.024 98 N CA 1.581 54.718 53.050 0.144 0.000 0.852 98 N CB -0.251 38.304 38.487 0.112 0.000 1.003 98 N HN 0.507 nan 8.380 nan 0.000 0.424 99 A N 0.416 123.396 122.820 0.266 0.000 1.902 99 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 99 A C 2.179 179.890 177.584 0.213 0.000 1.181 99 A CA 1.392 53.538 52.037 0.182 0.000 0.623 99 A CB -0.497 18.723 19.000 0.367 0.000 0.818 99 A HN 0.304 nan 8.150 nan 0.000 0.443 100 M N -0.424 119.407 119.600 0.384 0.000 2.117 100 M HA -0.144 4.334 4.480 -0.002 0.000 0.262 100 M C 1.924 178.374 176.300 0.251 0.000 1.065 100 M CA 1.514 57.049 55.300 0.392 0.000 1.114 100 M CB -1.417 31.369 32.600 0.309 0.000 1.361 100 M HN 0.543 nan 8.290 nan 0.000 0.408 101 E N -0.446 119.863 120.200 0.183 0.000 2.077 101 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 101 E C 2.185 178.875 176.600 0.149 0.000 0.989 101 E CA 1.467 57.954 56.400 0.145 0.000 0.800 101 E CB -0.121 29.644 29.700 0.108 0.000 0.746 101 E HN 0.484 nan 8.360 nan 0.000 0.452 102 C N 0.633 120.009 119.300 0.127 0.000 2.429 102 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 102 C C 2.909 177.941 174.990 0.071 0.000 1.262 102 C CA 0.808 59.889 59.018 0.105 0.000 1.733 102 C CB -0.955 26.857 27.740 0.120 0.000 2.010 102 C HN 0.524 nan 8.230 nan 0.000 0.483 103 A N 0.227 123.074 122.820 0.046 0.000 1.902 103 A HA -0.154 4.164 4.320 -0.002 0.000 0.217 103 A C 2.041 179.738 177.584 0.188 0.000 1.181 103 A CA 1.768 53.862 52.037 0.096 0.000 0.623 103 A CB -0.683 18.558 19.000 0.400 0.000 0.818 103 A HN 0.509 nan 8.150 nan 0.000 0.443 104 L N -0.692 120.657 121.223 0.210 0.000 2.012 104 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 104 L C 2.327 179.295 176.870 0.163 0.000 1.073 104 L CA 2.947 57.895 54.840 0.181 0.000 0.748 104 L CB -0.958 41.198 42.059 0.161 0.000 0.891 104 L HN 0.630 nan 8.230 nan 0.000 0.431 105 H N -1.241 117.878 119.070 0.083 0.000 2.353 105 H HA -0.202 4.353 4.556 -0.002 0.000 0.300 105 H C 2.049 177.421 175.328 0.073 0.000 1.090 105 H CA 2.236 58.328 56.048 0.072 0.000 1.327 105 H CB -0.178 29.626 29.762 0.070 0.000 1.383 105 H HN 0.365 nan 8.280 nan 0.000 0.508 106 L N 0.678 122.000 121.223 0.165 0.000 2.012 106 L HA -0.140 4.198 4.340 -0.002 0.000 0.210 106 L C 1.946 178.860 176.870 0.072 0.000 1.073 106 L CA 1.876 56.773 54.840 0.094 0.000 0.748 106 L CB -0.499 41.551 42.059 -0.015 0.000 0.891 106 L HN 0.318 nan 8.230 nan 0.000 0.431 107 E N -0.018 120.244 120.200 0.103 0.000 2.150 107 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 107 E C 2.153 178.798 176.600 0.076 0.000 0.985 107 E CA 1.053 57.531 56.400 0.130 0.000 0.814 107 E CB -0.119 29.686 29.700 0.174 0.000 0.752 107 E HN 0.608 nan 8.360 nan 0.000 0.466 108 K N 0.676 121.093 120.400 0.028 0.000 2.097 108 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 108 K C 1.888 178.462 176.600 -0.044 0.000 1.050 108 K CA 0.814 57.092 56.287 -0.015 0.000 0.938 108 K CB -0.027 32.447 32.500 -0.044 0.000 0.718 108 K HN -0.011 nan 8.250 nan 0.000 0.442 109 N N 0.744 119.393 118.700 -0.086 0.000 2.120 109 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 109 N C 1.876 177.400 175.510 0.022 0.000 1.024 109 N CA 0.933 53.949 53.050 -0.056 0.000 0.852 109 N CB -0.445 38.005 38.487 -0.061 0.000 1.003 109 N HN -0.073 nan 8.380 nan 0.000 0.424 110 V N 1.639 121.593 119.914 0.067 0.000 2.343 110 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 110 V C 2.182 178.327 176.094 0.085 0.000 1.051 110 V CA 1.547 63.909 62.300 0.104 0.000 1.036 110 V CB -0.688 31.231 31.823 0.160 0.000 0.654 110 V HN 0.316 nan 8.190 nan 0.000 0.451 111 N N 0.183 118.925 118.700 0.070 0.000 2.069 111 N HA -0.233 4.506 4.740 -0.002 0.000 0.191 111 N C 1.874 177.406 175.510 0.038 0.000 1.031 111 N CA 1.863 54.947 53.050 0.055 0.000 0.852 111 N CB -0.303 38.209 38.487 0.041 0.000 1.018 111 N HN 0.473 nan 8.380 nan 0.000 0.423 112 Q N 0.177 119.990 119.800 0.022 0.000 2.096 112 Q HA -0.090 4.249 4.340 -0.002 0.000 0.204 112 Q C 2.122 178.137 176.000 0.025 0.000 0.982 112 Q CA 1.987 57.799 55.803 0.015 0.000 0.850 112 Q CB -0.994 27.743 28.738 -0.002 0.000 0.901 112 Q HN 0.354 nan 8.270 nan 0.000 0.422 113 S N -1.087 114.632 115.700 0.032 0.000 2.368 113 S HA -0.092 4.377 4.470 -0.002 0.000 0.225 113 S C 1.823 176.448 174.600 0.041 0.000 1.030 113 S CA 1.257 59.478 58.200 0.035 0.000 0.999 113 S CB -0.297 62.929 63.200 0.043 0.000 0.844 113 S HN 0.487 nan 8.310 nan 0.000 0.459 114 L N 0.847 122.100 121.223 0.050 0.000 2.093 114 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 114 L C 2.395 179.312 176.870 0.079 0.000 1.085 114 L CA 0.938 55.812 54.840 0.057 0.000 0.755 114 L CB -0.446 41.658 42.059 0.075 0.000 0.904 114 L HN 0.338 nan 8.230 nan 0.000 0.435 115 L N -0.663 120.596 121.223 0.060 0.000 2.093 115 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 115 L C 2.450 179.367 176.870 0.078 0.000 1.085 115 L CA 1.202 56.077 54.840 0.058 0.000 0.755 115 L CB -0.420 41.651 42.059 0.021 0.000 0.904 115 L HN 0.279 nan 8.230 nan 0.000 0.435 116 E N 0.031 120.263 120.200 0.054 0.000 2.106 116 E HA -0.206 4.142 4.350 -0.002 0.000 0.192 116 E C 2.316 178.943 176.600 0.046 0.000 0.984 116 E CA 0.788 57.213 56.400 0.042 0.000 0.806 116 E CB -0.039 29.675 29.700 0.024 0.000 0.750 116 E HN 0.418 nan 8.360 nan 0.000 0.458 117 L N 0.820 122.075 121.223 0.054 0.000 2.046 117 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 117 L C 2.722 179.628 176.870 0.060 0.000 1.077 117 L CA 1.216 56.083 54.840 0.044 0.000 0.747 117 L CB -0.257 41.826 42.059 0.040 0.000 0.896 117 L HN 0.327 nan 8.230 nan 0.000 0.432 118 H N 0.453 119.536 119.070 0.021 0.000 2.353 118 H HA -0.232 4.323 4.556 -0.002 0.000 0.300 118 H C 2.199 177.537 175.328 0.016 0.000 1.090 118 H CA 1.980 58.045 56.048 0.028 0.000 1.327 118 H CB 0.223 30.003 29.762 0.030 0.000 1.383 118 H HN 0.295 nan 8.280 nan 0.000 0.508 119 K N 0.262 120.757 120.400 0.158 0.000 2.063 119 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 119 K C 2.369 178.972 176.600 0.004 0.000 1.048 119 K CA 1.373 57.712 56.287 0.087 0.000 0.928 119 K CB -0.191 32.346 32.500 0.062 0.000 0.713 119 K HN 0.191 nan 8.250 nan 0.000 0.442 120 L N 1.129 122.343 121.223 -0.015 0.000 2.017 120 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 120 L C 2.250 179.071 176.870 -0.081 0.000 1.073 120 L CA 2.198 57.004 54.840 -0.056 0.000 0.745 120 L CB -0.860 41.167 42.059 -0.053 0.000 0.894 120 L HN 0.241 nan 8.230 nan 0.000 0.432 121 A N -1.628 121.139 122.820 -0.087 0.000 1.933 121 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 121 A C 2.250 179.766 177.584 -0.113 0.000 1.175 121 A CA 2.223 54.199 52.037 -0.102 0.000 0.628 121 A CB -1.203 17.715 19.000 -0.137 0.000 0.814 121 A HN 0.536 nan 8.150 nan 0.000 0.444 122 T N 0.263 114.735 114.554 -0.138 0.000 2.708 122 T HA -0.124 4.224 4.350 -0.002 0.000 0.266 122 T C 1.484 176.159 174.700 -0.043 0.000 1.037 122 T CA 1.562 63.616 62.100 -0.076 0.000 1.146 122 T CB -0.418 68.442 68.868 -0.014 0.000 0.865 122 T HN 0.457 nan 8.240 nan 0.000 0.435 123 D N 0.900 121.270 120.400 -0.049 0.000 2.178 123 D HA -0.042 4.597 4.640 -0.002 0.000 0.201 123 D C 1.786 178.041 176.300 -0.075 0.000 0.980 123 D CA 0.877 54.844 54.000 -0.055 0.000 0.842 123 D CB -0.041 40.718 40.800 -0.067 0.000 0.948 123 D HN 0.212 nan 8.370 nan 0.000 0.472 124 K N 0.878 121.223 120.400 -0.092 0.000 2.437 124 K HA 0.077 4.396 4.320 -0.002 0.000 0.198 124 K C -0.056 176.534 176.600 -0.016 0.000 1.024 124 K CA -0.249 55.986 56.287 -0.088 0.000 1.148 124 K CB -0.190 32.224 32.500 -0.143 0.000 0.860 124 K HN 0.064 nan 8.250 nan 0.000 0.515 125 N N 2.641 121.333 118.700 -0.014 0.000 2.705 125 N HA -0.203 4.536 4.740 -0.002 0.000 0.255 125 N C -0.727 174.802 175.510 0.031 0.000 1.008 125 N CA 0.762 53.818 53.050 0.009 0.000 0.742 125 N CB -0.800 37.697 38.487 0.017 0.000 0.906 125 N HN 0.281 nan 8.380 nan 0.000 0.541 126 D N 0.365 120.782 120.400 0.028 0.000 2.485 126 D HA 0.211 4.850 4.640 -0.002 0.000 0.256 126 D C -1.269 175.065 176.300 0.056 0.000 1.141 126 D CA -1.919 52.123 54.000 0.071 0.000 0.942 126 D CB 0.956 41.817 40.800 0.102 0.000 1.003 126 D HN 0.140 nan 8.370 nan 0.000 0.507 127 P HA -0.152 nan 4.420 nan 0.000 0.221 127 P C 1.403 178.757 177.300 0.090 0.000 1.150 127 P CA 0.740 63.875 63.100 0.058 0.000 0.800 127 P CB 0.228 31.967 31.700 0.064 0.000 0.787 128 H N 0.430 119.532 119.070 0.054 0.000 2.353 128 H HA -0.093 4.462 4.556 -0.002 0.000 0.300 128 H C 1.814 177.210 175.328 0.113 0.000 1.090 128 H CA 1.155 57.248 56.048 0.075 0.000 1.327 128 H CB -0.432 29.355 29.762 0.041 0.000 1.383 128 H HN -0.042 nan 8.280 nan 0.000 0.508 129 L N 0.780 122.062 121.223 0.098 0.000 2.093 129 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 129 L C 2.756 179.658 176.870 0.053 0.000 1.085 129 L CA 1.299 56.186 54.840 0.078 0.000 0.755 129 L CB -1.128 41.018 42.059 0.145 0.000 0.904 129 L HN 0.325 nan 8.230 nan 0.000 0.435 130 C N -0.087 119.187 119.300 -0.042 0.000 2.413 130 C HA -0.199 4.260 4.460 -0.002 0.000 0.276 130 C C 2.541 177.582 174.990 0.086 0.000 1.236 130 C CA 1.267 60.193 59.018 -0.154 0.000 1.735 130 C CB -1.109 26.500 27.740 -0.218 0.000 2.031 130 C HN 0.742 nan 8.230 nan 0.000 0.474 131 D N -0.590 119.844 120.400 0.057 0.000 2.117 131 D HA -0.180 4.459 4.640 -0.002 0.000 0.198 131 D C 1.896 178.240 176.300 0.073 0.000 0.982 131 D CA 1.067 55.099 54.000 0.054 0.000 0.828 131 D CB -0.311 40.497 40.800 0.013 0.000 0.967 131 D HN 0.487 nan 8.370 nan 0.000 0.464 132 F N 0.761 120.666 119.950 -0.075 0.000 2.102 132 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 132 F C 1.924 177.862 175.800 0.231 0.000 1.105 132 F CA 1.241 59.287 58.000 0.076 0.000 1.239 132 F CB -0.101 38.870 39.000 -0.048 0.000 0.991 132 F HN -0.008 nan 8.300 nan 0.000 0.474 133 I N 0.630 121.375 120.570 0.292 0.000 2.252 133 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 133 I C 2.240 178.459 176.117 0.169 0.000 1.102 133 I CA 1.490 62.936 61.300 0.244 0.000 1.385 133 I CB -1.424 36.746 38.000 0.284 0.000 1.064 133 I HN 0.290 nan 8.210 nan 0.000 0.414 134 E N 0.480 120.769 120.200 0.148 0.000 2.051 134 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 134 E C 2.136 178.692 176.600 -0.073 0.000 0.991 134 E CA 2.048 58.470 56.400 0.038 0.000 0.799 134 E CB -0.162 29.567 29.700 0.050 0.000 0.748 134 E HN 0.408 nan 8.360 nan 0.000 0.449 135 T N -0.024 114.435 114.554 -0.158 0.000 2.777 135 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 135 T C 1.446 175.824 174.700 -0.536 0.000 1.040 135 T CA 1.122 62.996 62.100 -0.376 0.000 1.141 135 T CB -0.126 68.414 68.868 -0.547 0.000 0.868 135 T HN 0.263 nan 8.240 nan 0.000 0.444 136 H N -1.577 117.318 119.070 -0.292 0.000 2.639 136 H HA 0.225 4.780 4.556 -0.002 0.000 0.267 136 H C 1.052 175.935 175.328 -0.742 0.000 0.958 136 H CA 0.572 56.308 56.048 -0.520 0.000 1.221 136 H CB 0.495 29.816 29.762 -0.735 0.000 1.446 136 H HN 0.412 nan 8.280 nan 0.000 0.512 137 Y N -0.276 119.906 120.300 -0.197 0.000 2.736 137 Y HA 0.135 4.684 4.550 -0.002 0.000 0.272 137 Y C 2.417 178.248 175.900 -0.116 0.000 1.118 137 Y CA -0.056 57.938 58.100 -0.175 0.000 1.248 137 Y CB 0.093 38.478 38.460 -0.125 0.000 1.437 137 Y HN -0.107 nan 8.280 nan 0.000 0.481 138 L N 0.076 121.325 121.223 0.043 0.000 2.056 138 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 138 L C 1.890 178.742 176.870 -0.030 0.000 1.078 138 L CA 1.783 56.627 54.840 0.007 0.000 0.749 138 L CB -0.415 41.630 42.059 -0.022 0.000 0.901 138 L HN 0.237 nan 8.230 nan 0.000 0.433 139 N N -0.234 118.430 118.700 -0.060 0.000 2.354 139 N HA -0.168 4.571 4.740 -0.002 0.000 0.179 139 N C 1.757 177.234 175.510 -0.055 0.000 1.021 139 N CA 0.628 53.642 53.050 -0.058 0.000 0.887 139 N CB 0.148 38.594 38.487 -0.069 0.000 0.974 139 N HN 0.051 nan 8.380 nan 0.000 0.437 140 E N 0.476 120.625 120.200 -0.085 0.000 2.058 140 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 140 E C 1.732 178.323 176.600 -0.016 0.000 0.997 140 E CA 1.057 57.411 56.400 -0.076 0.000 0.801 140 E CB -0.238 29.350 29.700 -0.187 0.000 0.746 140 E HN 0.384 nan 8.360 nan 0.000 0.450 141 Q N -0.136 119.662 119.800 -0.004 0.000 2.050 141 Q HA -0.065 4.274 4.340 -0.002 0.000 0.202 141 Q C 2.422 178.441 176.000 0.031 0.000 0.980 141 Q CA 0.878 56.705 55.803 0.040 0.000 0.840 141 Q CB -0.685 28.085 28.738 0.053 0.000 0.898 141 Q HN 0.204 nan 8.270 nan 0.000 0.424 142 V N 1.573 121.492 119.914 0.008 0.000 2.332 142 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 142 V C 2.249 178.345 176.094 0.005 0.000 1.055 142 V CA 1.908 64.210 62.300 0.003 0.000 1.038 142 V CB -0.414 31.402 31.823 -0.011 0.000 0.651 142 V HN 0.374 nan 8.190 nan 0.000 0.450 143 K N 0.129 120.529 120.400 -0.001 0.000 2.057 143 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 143 K C 2.295 178.903 176.600 0.013 0.000 1.049 143 K CA 1.440 57.726 56.287 -0.001 0.000 0.931 143 K CB -0.405 32.090 32.500 -0.008 0.000 0.714 143 K HN 0.481 nan 8.250 nan 0.000 0.440 144 A N 1.478 124.321 122.820 0.038 0.000 1.898 144 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 144 A C 2.134 179.763 177.584 0.075 0.000 1.181 144 A CA 1.230 53.309 52.037 0.071 0.000 0.620 144 A CB -0.531 18.535 19.000 0.111 0.000 0.819 144 A HN 0.159 nan 8.150 nan 0.000 0.442 145 I N -0.688 119.920 120.570 0.064 0.000 2.252 145 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 145 I C 2.498 178.633 176.117 0.031 0.000 1.102 145 I CA 1.747 63.083 61.300 0.060 0.000 1.385 145 I CB -0.139 37.891 38.000 0.050 0.000 1.064 145 I HN 0.243 nan 8.210 nan 0.000 0.414 146 K N 1.428 121.834 120.400 0.010 0.000 2.057 146 K HA -0.247 4.072 4.320 -0.002 0.000 0.207 146 K C 1.976 178.545 176.600 -0.052 0.000 1.049 146 K CA 1.771 58.050 56.287 -0.012 0.000 0.931 146 K CB -0.271 32.220 32.500 -0.015 0.000 0.714 146 K HN 0.356 nan 8.250 nan 0.000 0.440 147 E N -0.087 120.068 120.200 -0.076 0.000 2.051 147 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 147 E C 1.964 178.358 176.600 -0.343 0.000 0.991 147 E CA 1.310 57.580 56.400 -0.216 0.000 0.799 147 E CB -0.131 29.483 29.700 -0.143 0.000 0.748 147 E HN 0.340 nan 8.360 nan 0.000 0.449 148 L N 0.177 121.345 121.223 -0.092 0.000 2.093 148 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 148 L C 2.618 179.513 176.870 0.042 0.000 1.085 148 L CA 1.060 55.919 54.840 0.031 0.000 0.755 148 L CB -0.557 41.609 42.059 0.177 0.000 0.904 148 L HN 0.314 nan 8.230 nan 0.000 0.435 149 G N -0.264 108.550 108.800 0.023 0.000 2.446 149 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 149 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 149 G C 1.119 176.035 174.900 0.026 0.000 1.168 149 G CA 0.979 46.099 45.100 0.033 0.000 0.771 149 G HN 0.288 nan 8.290 nan 0.000 0.551 150 D N 0.118 120.510 120.400 -0.015 0.000 2.104 150 D HA -0.091 4.548 4.640 -0.002 0.000 0.194 150 D C 2.262 178.642 176.300 0.133 0.000 0.994 150 D CA 0.969 54.981 54.000 0.020 0.000 0.830 150 D CB -0.392 40.388 40.800 -0.034 0.000 0.959 150 D HN 0.295 nan 8.370 nan 0.000 0.452 151 H N 0.009 119.121 119.070 0.070 0.000 2.321 151 H HA -0.026 4.529 4.556 -0.002 0.000 0.300 151 H C 2.426 177.680 175.328 -0.123 0.000 1.087 151 H CA 0.522 56.605 56.048 0.059 0.000 1.319 151 H CB -0.698 29.096 29.762 0.054 0.000 1.379 151 H HN 0.020 nan 8.280 nan 0.000 0.501 152 V N 0.496 120.461 119.914 0.085 0.000 2.295 152 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 152 V C 2.433 178.523 176.094 -0.007 0.000 1.049 152 V CA 2.255 64.567 62.300 0.021 0.000 1.024 152 V CB -0.806 31.055 31.823 0.063 0.000 0.648 152 V HN 0.467 nan 8.190 nan 0.000 0.447 153 T N 0.137 114.706 114.554 0.025 0.000 2.684 153 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 153 T C 1.874 176.582 174.700 0.014 0.000 1.036 153 T CA 1.740 63.854 62.100 0.024 0.000 1.148 153 T CB -0.398 68.492 68.868 0.037 0.000 0.863 153 T HN 0.449 nan 8.240 nan 0.000 0.436 154 N N 0.989 119.709 118.700 0.033 0.000 2.120 154 N HA 0.007 4.745 4.740 -0.002 0.000 0.188 154 N C 1.974 177.447 175.510 -0.061 0.000 1.024 154 N CA 0.939 54.018 53.050 0.049 0.000 0.852 154 N CB -0.361 38.262 38.487 0.226 0.000 1.003 154 N HN 0.331 nan 8.380 nan 0.000 0.424 155 L N 1.057 122.127 121.223 -0.254 0.000 2.046 155 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 155 L C 2.590 179.403 176.870 -0.096 0.000 1.077 155 L CA 1.097 55.768 54.840 -0.282 0.000 0.747 155 L CB -0.220 41.600 42.059 -0.398 0.000 0.896 155 L HN 0.110 nan 8.230 nan 0.000 0.432 156 R N -0.068 120.397 120.500 -0.058 0.000 2.073 156 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 156 R C 2.308 178.607 176.300 -0.002 0.000 1.134 156 R CA 1.252 57.342 56.100 -0.016 0.000 0.952 156 R CB -0.214 30.084 30.300 -0.003 0.000 0.850 156 R HN 0.291 nan 8.270 nan 0.000 0.433 157 K N 0.188 120.590 120.400 0.003 0.000 2.147 157 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 157 K C 1.955 178.567 176.600 0.021 0.000 1.049 157 K CA 1.259 57.555 56.287 0.015 0.000 0.936 157 K CB -0.030 32.483 32.500 0.022 0.000 0.722 157 K HN 0.230 nan 8.250 nan 0.000 0.446 158 M N -0.868 118.746 119.600 0.023 0.000 2.492 158 M HA 0.006 4.485 4.480 -0.002 0.000 0.262 158 M C 0.956 177.278 176.300 0.036 0.000 1.090 158 M CA 0.971 56.296 55.300 0.041 0.000 1.110 158 M CB 0.537 33.176 32.600 0.066 0.000 1.407 158 M HN 0.423 nan 8.290 nan 0.000 0.470 159 G N 0.303 109.117 108.800 0.023 0.000 2.154 159 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.186 159 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.186 159 G C 0.108 175.023 174.900 0.024 0.000 1.000 159 G CA -0.180 44.935 45.100 0.024 0.000 0.664 159 G HN 0.654 nan 8.290 nan 0.000 0.513 160 A N 0.664 123.494 122.820 0.016 0.000 2.386 160 A HA 0.711 5.030 4.320 -0.002 0.000 0.248 160 A C -0.115 177.478 177.584 0.014 0.000 1.082 160 A CA -0.293 51.753 52.037 0.016 0.000 0.789 160 A CB 0.625 19.622 19.000 -0.006 0.000 1.025 160 A HN 0.149 nan 8.150 nan 0.000 0.490 161 P HA 0.050 nan 4.420 nan 0.000 0.251 161 P C 0.398 177.719 177.300 0.035 0.000 1.223 161 P CA 0.597 63.717 63.100 0.033 0.000 0.796 161 P CB 0.369 32.092 31.700 0.039 0.000 1.068 162 E N 0.401 120.618 120.200 0.029 0.000 2.106 162 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 162 E C 1.082 177.701 176.600 0.033 0.000 0.984 162 E CA 0.757 57.174 56.400 0.028 0.000 0.806 162 E CB -0.586 29.127 29.700 0.022 0.000 0.750 162 E HN 0.096 nan 8.360 nan 0.000 0.458 163 S N -0.025 115.698 115.700 0.038 0.000 2.400 163 S HA 0.295 4.763 4.470 -0.002 0.000 0.295 163 S C 1.227 175.866 174.600 0.065 0.000 1.113 163 S CA -0.137 58.092 58.200 0.047 0.000 1.064 163 S CB 0.779 64.009 63.200 0.049 0.000 0.990 163 S HN 0.277 nan 8.310 nan 0.000 0.502 164 G N 4.694 113.531 108.800 0.062 0.000 2.432 164 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.219 164 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.219 164 G C 1.214 176.188 174.900 0.123 0.000 1.135 164 G CA 0.729 45.878 45.100 0.083 0.000 0.767 164 G HN 0.670 nan 8.290 nan 0.000 0.550 165 L N 1.502 122.781 121.223 0.094 0.000 2.013 165 L HA -0.003 4.336 4.340 -0.002 0.000 0.212 165 L C 3.086 180.079 176.870 0.204 0.000 1.073 165 L CA 2.219 57.135 54.840 0.126 0.000 0.753 165 L CB -0.813 41.289 42.059 0.071 0.000 0.890 165 L HN 0.248 nan 8.230 nan 0.000 0.432 166 A N -0.854 122.059 122.820 0.155 0.000 1.883 166 A HA -0.242 4.076 4.320 -0.002 0.000 0.217 166 A C 2.154 179.875 177.584 0.228 0.000 1.186 166 A CA 1.956 54.093 52.037 0.166 0.000 0.624 166 A CB -0.682 18.380 19.000 0.102 0.000 0.822 166 A HN 0.627 nan 8.150 nan 0.000 0.444 167 E N -1.725 118.599 120.200 0.206 0.000 2.106 167 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 167 E C 1.898 178.709 176.600 0.351 0.000 0.984 167 E CA 1.400 57.957 56.400 0.260 0.000 0.806 167 E CB -0.355 29.417 29.700 0.119 0.000 0.750 167 E HN 0.807 nan 8.360 nan 0.000 0.458 168 Y N 1.719 122.125 120.300 0.176 0.000 2.097 168 Y HA -0.235 4.314 4.550 -0.002 0.000 0.282 168 Y C 2.079 178.069 175.900 0.151 0.000 1.152 168 Y CA 1.561 59.749 58.100 0.147 0.000 1.136 168 Y CB -0.232 38.284 38.460 0.093 0.000 0.975 168 Y HN -0.074 nan 8.280 nan 0.000 0.498 169 L N -1.343 120.062 121.223 0.303 0.000 2.093 169 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 169 L C 2.318 179.298 176.870 0.183 0.000 1.085 169 L CA 1.287 56.274 54.840 0.245 0.000 0.755 169 L CB -0.673 41.587 42.059 0.336 0.000 0.904 169 L HN 0.289 nan 8.230 nan 0.000 0.435 170 F N 1.151 121.134 119.950 0.055 0.000 2.134 170 F HA -0.290 4.236 4.527 -0.001 0.000 0.299 170 F C 2.431 178.110 175.800 -0.202 0.000 1.097 170 F CA 1.927 59.900 58.000 -0.046 0.000 1.264 170 F CB -0.282 38.711 39.000 -0.011 0.000 1.001 170 F HN 0.186 nan 8.300 nan 0.000 0.479 171 D N 0.269 120.680 120.400 0.019 0.000 2.133 171 D HA -0.222 4.417 4.640 -0.002 0.000 0.195 171 D C 1.899 177.967 176.300 -0.387 0.000 0.997 171 D CA 1.404 55.278 54.000 -0.210 0.000 0.840 171 D CB 0.060 40.894 40.800 0.057 0.000 0.947 171 D HN 0.237 nan 8.370 nan 0.000 0.452 172 K N -0.256 119.900 120.400 -0.405 0.000 2.044 172 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 172 K C 2.228 178.542 176.600 -0.477 0.000 1.049 172 K CA 1.073 57.070 56.287 -0.484 0.000 0.945 172 K CB -0.748 31.382 32.500 -0.617 0.000 0.724 172 K HN 0.438 nan 8.250 nan 0.000 0.440 173 H N -0.600 118.283 119.070 -0.311 0.000 2.497 173 H HA 0.083 4.637 4.556 -0.002 0.000 0.282 173 H C 1.513 176.608 175.328 -0.389 0.000 1.003 173 H CA 1.243 57.124 56.048 -0.279 0.000 1.307 173 H CB 0.640 30.290 29.762 -0.187 0.000 1.437 173 H HN 0.077 nan 8.280 nan 0.000 0.544 174 T N -0.377 113.848 114.554 -0.549 0.000 3.045 174 T HA 0.123 4.471 4.350 -0.002 0.000 0.239 174 T C 1.689 175.950 174.700 -0.731 0.000 1.008 174 T CA 0.321 61.964 62.100 -0.763 0.000 1.143 174 T CB 0.194 68.191 68.868 -1.451 0.000 0.894 174 T HN 0.125 nan 8.240 nan 0.000 0.451 175 L N 0.818 121.524 121.223 -0.863 0.000 2.558 175 L HA 0.340 4.679 4.340 -0.002 0.000 0.225 175 L C 1.373 177.983 176.870 -0.433 0.000 1.128 175 L CA -0.222 54.206 54.840 -0.688 0.000 0.868 175 L CB -0.194 41.339 42.059 -0.876 0.000 1.006 175 L HN 0.198 nan 8.230 nan 0.000 0.454 176 G N 0.000 108.567 108.800 -0.389 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 44.929 45.100 -0.285 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925