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 2cih_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 0.000 174.706 174.700 0.010 0.000 1.109 5 T CA 0.000 62.107 62.100 0.012 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 S N 2.727 118.435 115.700 0.014 0.000 2.560 6 S HA 0.099 4.568 4.470 -0.002 0.000 0.284 6 S C 1.770 176.366 174.600 -0.006 0.000 1.327 6 S CA 0.677 58.878 58.200 0.002 0.000 1.055 6 S CB 0.816 64.015 63.200 -0.001 0.000 0.868 6 S HN 0.838 nan 8.310 nan 0.000 0.506 7 Q N 3.215 123.008 119.800 -0.012 0.000 2.297 7 Q HA -0.107 4.232 4.340 -0.002 0.000 0.208 7 Q C 1.497 177.483 176.000 -0.024 0.000 0.981 7 Q CA 1.904 57.698 55.803 -0.016 0.000 0.876 7 Q CB -0.588 28.141 28.738 -0.016 0.000 0.921 7 Q HN 0.732 nan 8.270 nan 0.000 0.446 8 V N -2.036 117.858 119.914 -0.033 0.000 3.506 8 V HA 0.178 4.297 4.120 -0.002 0.000 0.263 8 V C 1.150 177.210 176.094 -0.057 0.000 1.203 8 V CA -0.076 62.193 62.300 -0.052 0.000 1.133 8 V CB -0.529 31.250 31.823 -0.073 0.000 0.802 8 V HN 0.189 nan 8.190 nan 0.000 0.459 9 R N 1.719 122.200 120.500 -0.031 0.000 2.489 9 R HA 0.333 4.671 4.340 -0.002 0.000 0.287 9 R C -0.277 176.022 176.300 -0.001 0.000 1.053 9 R CA 0.261 56.355 56.100 -0.009 0.000 1.036 9 R CB 0.266 30.590 30.300 0.040 0.000 0.966 9 R HN 0.724 nan 8.270 nan 0.000 0.432 10 Q N 3.485 123.288 119.800 0.006 0.000 2.313 10 Q HA 0.054 4.393 4.340 -0.002 0.000 0.255 10 Q C -1.119 174.911 176.000 0.051 0.000 0.944 10 Q CA -0.484 55.327 55.803 0.014 0.000 0.881 10 Q CB 1.060 29.787 28.738 -0.018 0.000 1.375 10 Q HN 0.803 nan 8.270 nan 0.000 0.422 11 N N 2.124 120.867 118.700 0.072 0.000 2.725 11 N HA -0.254 4.485 4.740 -0.002 0.000 0.249 11 N C -2.154 173.469 175.510 0.188 0.000 1.103 11 N CA 1.005 54.115 53.050 0.100 0.000 0.707 11 N CB -0.889 37.645 38.487 0.078 0.000 1.043 11 N HN 0.562 nan 8.380 nan 0.000 0.553 12 Y N 1.340 121.648 120.300 0.014 0.000 2.447 12 Y HA 0.372 4.921 4.550 -0.002 0.000 0.325 12 Y C 0.035 175.958 175.900 0.037 0.000 0.976 12 Y CA -1.178 56.938 58.100 0.025 0.000 1.280 12 Y CB 0.244 38.701 38.460 -0.006 0.000 1.104 12 Y HN 0.179 nan 8.280 nan 0.000 0.486 13 H N 4.494 123.432 119.070 -0.220 0.000 2.707 13 H HA 0.034 4.588 4.556 -0.002 0.000 0.359 13 H C 1.128 176.258 175.328 -0.330 0.000 1.113 13 H CA 0.839 56.764 56.048 -0.206 0.000 1.422 13 H CB 1.436 31.113 29.762 -0.141 0.000 1.443 13 H HN 0.921 nan 8.280 nan 0.000 0.591 14 Q N 2.887 122.469 119.800 -0.364 0.000 2.181 14 Q HA -0.177 4.162 4.340 -0.002 0.000 0.205 14 Q C 0.448 176.432 176.000 -0.026 0.000 0.980 14 Q CA 1.929 57.620 55.803 -0.187 0.000 0.862 14 Q CB 0.230 28.846 28.738 -0.203 0.000 0.905 14 Q HN 0.657 nan 8.270 nan 0.000 0.429 15 D N -0.184 120.375 120.400 0.264 0.000 2.178 15 D HA -0.073 4.566 4.640 -0.002 0.000 0.202 15 D C 1.951 178.222 176.300 -0.047 0.000 0.974 15 D CA 1.228 55.276 54.000 0.080 0.000 0.841 15 D CB -0.118 40.686 40.800 0.008 0.000 0.953 15 D HN 0.170 nan 8.370 nan 0.000 0.478 16 S N 0.351 115.979 115.700 -0.120 0.000 2.368 16 S HA -0.159 4.310 4.470 -0.002 0.000 0.224 16 S C 1.843 176.292 174.600 -0.252 0.000 1.029 16 S CA 0.923 58.999 58.200 -0.206 0.000 0.988 16 S CB -0.115 62.913 63.200 -0.286 0.000 0.838 16 S HN 0.369 nan 8.310 nan 0.000 0.462 17 E N 1.450 121.380 120.200 -0.449 0.000 2.058 17 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 17 E C 2.104 178.688 176.600 -0.026 0.000 0.997 17 E CA 1.205 57.474 56.400 -0.219 0.000 0.801 17 E CB -0.278 29.303 29.700 -0.198 0.000 0.746 17 E HN 0.473 nan 8.360 nan 0.000 0.450 18 A N 1.048 123.845 122.820 -0.039 0.000 1.933 18 A HA -0.058 4.260 4.320 -0.002 0.000 0.218 18 A C 2.391 179.980 177.584 0.008 0.000 1.175 18 A CA 1.749 53.785 52.037 -0.001 0.000 0.628 18 A CB -0.732 18.257 19.000 -0.018 0.000 0.814 18 A HN 0.434 nan 8.150 nan 0.000 0.444 19 A N -0.145 122.669 122.820 -0.010 0.000 1.933 19 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 19 A C 1.999 179.596 177.584 0.022 0.000 1.175 19 A CA 1.512 53.549 52.037 0.001 0.000 0.628 19 A CB -0.435 18.558 19.000 -0.011 0.000 0.814 19 A HN 0.407 nan 8.150 nan 0.000 0.444 20 I N 0.616 121.206 120.570 0.033 0.000 2.315 20 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 20 I C 1.854 178.009 176.117 0.063 0.000 1.117 20 I CA 1.192 62.523 61.300 0.051 0.000 1.404 20 I CB -1.441 36.610 38.000 0.085 0.000 1.071 20 I HN 0.323 nan 8.210 nan 0.000 0.419 21 N N 1.166 119.912 118.700 0.076 0.000 2.120 21 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 21 N C 1.917 177.473 175.510 0.076 0.000 1.024 21 N CA 1.087 54.192 53.050 0.091 0.000 0.852 21 N CB -0.273 38.291 38.487 0.128 0.000 1.003 21 N HN 0.398 nan 8.380 nan 0.000 0.424 22 R N 0.460 120.993 120.500 0.056 0.000 2.096 22 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 22 R C 2.099 178.433 176.300 0.057 0.000 1.127 22 R CA 1.150 57.278 56.100 0.047 0.000 0.968 22 R CB -0.188 30.128 30.300 0.027 0.000 0.861 22 R HN 0.226 nan 8.270 nan 0.000 0.440 23 Q N 1.121 120.954 119.800 0.055 0.000 2.123 23 Q HA -0.047 4.292 4.340 -0.002 0.000 0.199 23 Q C 1.837 177.896 176.000 0.097 0.000 0.966 23 Q CA 1.250 57.092 55.803 0.065 0.000 0.845 23 Q CB -0.076 28.679 28.738 0.030 0.000 0.907 23 Q HN 0.316 nan 8.270 nan 0.000 0.439 24 I N 0.746 121.373 120.570 0.094 0.000 2.163 24 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 24 I C 2.428 178.619 176.117 0.124 0.000 1.085 24 I CA 1.488 62.856 61.300 0.114 0.000 1.347 24 I CB -0.521 37.536 38.000 0.095 0.000 1.044 24 I HN 0.418 nan 8.210 nan 0.000 0.408 25 N N 1.059 119.824 118.700 0.109 0.000 2.120 25 N HA -0.206 4.533 4.740 -0.002 0.000 0.188 25 N C 2.021 177.628 175.510 0.162 0.000 1.024 25 N CA 1.336 54.457 53.050 0.118 0.000 0.852 25 N CB -0.010 38.529 38.487 0.087 0.000 1.003 25 N HN 0.190 nan 8.380 nan 0.000 0.424 26 L N 1.806 123.117 121.223 0.147 0.000 2.046 26 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 26 L C 1.741 178.768 176.870 0.261 0.000 1.077 26 L CA 1.793 56.746 54.840 0.189 0.000 0.747 26 L CB -0.776 41.363 42.059 0.132 0.000 0.896 26 L HN 0.073 nan 8.230 nan 0.000 0.432 27 D N -0.782 119.756 120.400 0.230 0.000 2.144 27 D HA -0.130 4.508 4.640 -0.002 0.000 0.200 27 D C 2.306 178.735 176.300 0.215 0.000 0.978 27 D CA 1.251 55.403 54.000 0.253 0.000 0.833 27 D CB 0.065 41.043 40.800 0.297 0.000 0.961 27 D HN 0.367 nan 8.370 nan 0.000 0.470 28 L N -0.057 121.283 121.223 0.194 0.000 2.046 28 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 28 L C 2.510 179.503 176.870 0.205 0.000 1.077 28 L CA 0.958 55.895 54.840 0.160 0.000 0.747 28 L CB -0.547 41.585 42.059 0.122 0.000 0.896 28 L HN 0.065 nan 8.230 nan 0.000 0.432 29 Y N 0.907 121.288 120.300 0.136 0.000 2.128 29 Y HA -0.326 4.223 4.550 -0.002 0.000 0.284 29 Y C 2.497 178.497 175.900 0.167 0.000 1.154 29 Y CA 1.399 59.601 58.100 0.170 0.000 1.149 29 Y CB -0.382 38.158 38.460 0.134 0.000 0.976 29 Y HN 0.109 nan 8.280 nan 0.000 0.505 30 A N -0.959 121.940 122.820 0.131 0.000 1.908 30 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 30 A C 2.516 180.136 177.584 0.061 0.000 1.181 30 A CA 2.027 54.071 52.037 0.012 0.000 0.627 30 A CB -1.459 17.646 19.000 0.175 0.000 0.818 30 A HN 0.530 nan 8.150 nan 0.000 0.445 31 S N -2.085 113.701 115.700 0.143 0.000 2.383 31 S HA -0.192 4.276 4.470 -0.002 0.000 0.229 31 S C 1.940 176.655 174.600 0.192 0.000 1.030 31 S CA 1.634 59.935 58.200 0.169 0.000 1.002 31 S CB -0.501 62.775 63.200 0.127 0.000 0.829 31 S HN 0.612 nan 8.310 nan 0.000 0.467 32 Y N 2.040 122.318 120.300 -0.036 0.000 2.220 32 Y HA 0.016 4.564 4.550 -0.002 0.000 0.291 32 Y C 2.371 178.204 175.900 -0.112 0.000 1.129 32 Y CA 0.642 58.711 58.100 -0.050 0.000 1.161 32 Y CB -0.917 37.510 38.460 -0.055 0.000 0.997 32 Y HN 0.108 nan 8.280 nan 0.000 0.522 33 V N -0.659 119.115 119.914 -0.233 0.000 2.287 33 V HA -0.355 3.763 4.120 -0.002 0.000 0.248 33 V C 2.077 177.952 176.094 -0.365 0.000 1.053 33 V CA 2.253 64.324 62.300 -0.381 0.000 1.027 33 V CB -1.011 30.464 31.823 -0.579 0.000 0.646 33 V HN 0.324 nan 8.190 nan 0.000 0.447 34 Y N -0.831 119.349 120.300 -0.200 0.000 2.314 34 Y HA -0.115 4.434 4.550 -0.002 0.000 0.293 34 Y C 2.101 177.963 175.900 -0.063 0.000 1.129 34 Y CA 1.133 59.122 58.100 -0.185 0.000 1.201 34 Y CB -0.565 37.852 38.460 -0.073 0.000 0.999 34 Y HN 0.184 nan 8.280 nan 0.000 0.541 35 L N -0.821 120.513 121.223 0.185 0.000 2.012 35 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 35 L C 2.588 179.619 176.870 0.267 0.000 1.073 35 L CA 2.157 57.148 54.840 0.252 0.000 0.748 35 L CB -1.179 41.064 42.059 0.308 0.000 0.891 35 L HN 0.177 nan 8.230 nan 0.000 0.431 36 S N -1.020 114.759 115.700 0.131 0.000 2.356 36 S HA -0.243 4.226 4.470 -0.002 0.000 0.223 36 S C 2.048 176.766 174.600 0.196 0.000 1.032 36 S CA 1.829 60.143 58.200 0.191 0.000 1.005 36 S CB -0.268 63.043 63.200 0.186 0.000 0.867 36 S HN 0.521 nan 8.310 nan 0.000 0.449 37 M N 0.715 120.175 119.600 -0.233 0.000 2.080 37 M HA -0.100 4.379 4.480 -0.002 0.000 0.260 37 M C 2.589 179.014 176.300 0.208 0.000 1.068 37 M CA 1.729 56.729 55.300 -0.501 0.000 1.109 37 M CB -0.703 31.227 32.600 -1.117 0.000 1.342 37 M HN 0.446 nan 8.290 nan 0.000 0.405 38 S N -0.236 115.628 115.700 0.273 0.000 2.359 38 S HA -0.198 4.271 4.470 -0.002 0.000 0.223 38 S C 1.741 176.447 174.600 0.176 0.000 1.039 38 S CA 1.584 59.972 58.200 0.314 0.000 1.042 38 S CB -0.366 62.900 63.200 0.110 0.000 0.915 38 S HN 0.486 nan 8.310 nan 0.000 0.439 39 Y N -0.177 120.272 120.300 0.247 0.000 2.516 39 Y HA 0.055 4.604 4.550 -0.002 0.000 0.291 39 Y C 2.071 178.076 175.900 0.174 0.000 1.131 39 Y CA 0.867 59.082 58.100 0.192 0.000 1.281 39 Y CB -0.541 38.008 38.460 0.148 0.000 1.013 39 Y HN 0.501 nan 8.280 nan 0.000 0.554 40 Y N -0.475 119.928 120.300 0.172 0.000 2.165 40 Y HA -0.294 4.255 4.550 -0.002 0.000 0.286 40 Y C 1.532 177.330 175.900 -0.170 0.000 1.155 40 Y CA 1.539 59.629 58.100 -0.017 0.000 1.164 40 Y CB -0.778 37.661 38.460 -0.035 0.000 0.978 40 Y HN 0.058 nan 8.280 nan 0.000 0.513 41 F N 0.059 120.080 119.950 0.118 0.000 2.604 41 F HA -0.031 4.495 4.527 -0.002 0.000 0.298 41 F C 1.952 177.735 175.800 -0.029 0.000 1.131 41 F CA 1.435 59.442 58.000 0.011 0.000 1.457 41 F CB -0.455 38.666 39.000 0.202 0.000 1.095 41 F HN 0.141 nan 8.300 nan 0.000 0.574 42 D N -0.151 120.304 120.400 0.092 0.000 2.347 42 D HA -0.024 4.615 4.640 -0.002 0.000 0.213 42 D C 0.788 177.108 176.300 0.032 0.000 0.985 42 D CA 0.135 54.169 54.000 0.057 0.000 0.879 42 D CB 0.153 40.976 40.800 0.039 0.000 0.919 42 D HN 0.033 nan 8.370 nan 0.000 0.526 43 R N 0.958 121.429 120.500 -0.049 0.000 2.698 43 R HA 0.008 4.347 4.340 -0.002 0.000 0.266 43 R C 1.400 177.664 176.300 -0.060 0.000 1.026 43 R CA 0.654 56.710 56.100 -0.073 0.000 1.102 43 R CB 0.419 30.602 30.300 -0.195 0.000 0.978 43 R HN 0.331 nan 8.270 nan 0.000 0.436 44 D N 1.798 122.182 120.400 -0.027 0.000 2.263 44 D HA -0.171 4.467 4.640 -0.002 0.000 0.208 44 D C 0.262 176.545 176.300 -0.028 0.000 0.971 44 D CA 1.089 55.081 54.000 -0.013 0.000 0.867 44 D CB 0.027 40.828 40.800 0.001 0.000 0.929 44 D HN 0.605 nan 8.370 nan 0.000 0.492 45 D N 0.178 120.541 120.400 -0.061 0.000 2.342 45 D HA 0.043 4.681 4.640 -0.002 0.000 0.221 45 D C 1.417 177.656 176.300 -0.102 0.000 1.101 45 D CA -0.262 53.701 54.000 -0.062 0.000 0.837 45 D CB 0.692 41.459 40.800 -0.054 0.000 0.938 45 D HN 0.250 nan 8.370 nan 0.000 0.508 46 V N -0.116 119.715 119.914 -0.138 0.000 3.449 46 V HA 0.450 4.569 4.120 -0.002 0.000 0.208 46 V C 0.963 177.050 176.094 -0.013 0.000 1.269 46 V CA 0.286 62.487 62.300 -0.166 0.000 1.301 46 V CB -0.482 31.035 31.823 -0.511 0.000 1.306 46 V HN 0.294 nan 8.190 nan 0.000 0.531 47 A N 0.807 123.630 122.820 0.005 0.000 2.800 47 A HA -0.187 4.132 4.320 -0.002 0.000 0.292 47 A C -0.112 177.551 177.584 0.131 0.000 1.474 47 A CA 0.804 52.881 52.037 0.067 0.000 0.744 47 A CB -2.167 16.866 19.000 0.055 0.000 1.044 47 A HN 0.471 nan 8.150 nan 0.000 0.489 48 L N -0.327 121.015 121.223 0.199 0.000 2.335 48 L HA 0.299 4.638 4.340 -0.002 0.000 0.268 48 L C 1.385 178.381 176.870 0.210 0.000 1.037 48 L CA -0.549 54.428 54.840 0.229 0.000 0.895 48 L CB 0.999 43.221 42.059 0.271 0.000 1.266 48 L HN 0.409 nan 8.230 nan 0.000 0.439 49 K N 0.600 121.063 120.400 0.105 0.000 2.148 49 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 49 K C 1.219 177.828 176.600 0.015 0.000 1.050 49 K CA 0.937 57.258 56.287 0.056 0.000 0.942 49 K CB 0.190 32.698 32.500 0.013 0.000 0.724 49 K HN 0.538 nan 8.250 nan 0.000 0.446 50 N N 0.303 118.985 118.700 -0.030 0.000 2.333 50 N HA -0.031 4.708 4.740 -0.002 0.000 0.178 50 N C 1.636 177.028 175.510 -0.198 0.000 1.018 50 N CA 0.839 53.803 53.050 -0.142 0.000 0.882 50 N CB -0.148 38.189 38.487 -0.250 0.000 0.984 50 N HN 0.069 nan 8.380 nan 0.000 0.434 51 F N 2.019 121.804 119.950 -0.275 0.000 2.126 51 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 51 F C 2.470 178.147 175.800 -0.205 0.000 1.096 51 F CA 1.182 58.909 58.000 -0.455 0.000 1.255 51 F CB -0.481 38.006 39.000 -0.854 0.000 0.997 51 F HN 0.016 nan 8.300 nan 0.000 0.479 52 A N 0.007 122.946 122.820 0.199 0.000 1.883 52 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 52 A C 2.210 179.825 177.584 0.052 0.000 1.186 52 A CA 1.924 54.081 52.037 0.200 0.000 0.624 52 A CB -0.668 18.398 19.000 0.111 0.000 0.822 52 A HN 0.340 nan 8.150 nan 0.000 0.444 53 K N -1.873 118.518 120.400 -0.014 0.000 2.057 53 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 53 K C 1.997 178.562 176.600 -0.057 0.000 1.049 53 K CA 1.703 57.962 56.287 -0.047 0.000 0.931 53 K CB -0.397 32.064 32.500 -0.064 0.000 0.714 53 K HN 0.617 nan 8.250 nan 0.000 0.440 54 Y N 0.566 120.707 120.300 -0.264 0.000 2.128 54 Y HA -0.256 4.293 4.550 -0.002 0.000 0.284 54 Y C 1.792 177.525 175.900 -0.279 0.000 1.154 54 Y CA 1.593 59.474 58.100 -0.364 0.000 1.149 54 Y CB -0.206 37.870 38.460 -0.640 0.000 0.976 54 Y HN -0.083 nan 8.280 nan 0.000 0.505 55 F N -0.895 119.055 119.950 0.001 0.000 2.259 55 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 55 F C 2.109 177.799 175.800 -0.183 0.000 1.088 55 F CA 0.805 58.757 58.000 -0.080 0.000 1.358 55 F CB -1.076 38.028 39.000 0.173 0.000 1.040 55 F HN 0.152 nan 8.300 nan 0.000 0.505 56 L N -0.276 120.942 121.223 -0.008 0.000 2.083 56 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 56 L C 2.498 179.145 176.870 -0.371 0.000 1.083 56 L CA 1.892 56.616 54.840 -0.193 0.000 0.752 56 L CB -1.000 40.956 42.059 -0.171 0.000 0.899 56 L HN 0.232 nan 8.230 nan 0.000 0.433 57 H N -1.274 117.603 119.070 -0.321 0.000 2.319 57 H HA -0.167 4.387 4.556 -0.002 0.000 0.299 57 H C 2.064 177.171 175.328 -0.369 0.000 1.092 57 H CA 2.027 57.898 56.048 -0.295 0.000 1.302 57 H CB 0.147 29.744 29.762 -0.275 0.000 1.373 57 H HN 0.347 nan 8.280 nan 0.000 0.497 58 Q N -0.001 119.453 119.800 -0.577 0.000 2.124 58 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 58 Q C 2.642 178.290 176.000 -0.585 0.000 0.977 58 Q CA 1.333 56.657 55.803 -0.799 0.000 0.850 58 Q CB -0.781 27.101 28.738 -1.427 0.000 0.901 58 Q HN 0.462 nan 8.270 nan 0.000 0.429 59 S N -0.046 115.440 115.700 -0.356 0.000 2.356 59 S HA -0.184 4.285 4.470 -0.002 0.000 0.223 59 S C 1.736 176.282 174.600 -0.089 0.000 1.032 59 S CA 1.287 59.430 58.200 -0.095 0.000 1.005 59 S CB -0.184 62.995 63.200 -0.035 0.000 0.867 59 S HN 0.581 nan 8.310 nan 0.000 0.449 60 H N 0.012 118.987 119.070 -0.158 0.000 2.389 60 H HA 0.006 4.561 4.556 -0.002 0.000 0.299 60 H C 2.338 177.520 175.328 -0.243 0.000 1.081 60 H CA 1.375 57.330 56.048 -0.156 0.000 1.345 60 H CB -0.058 29.623 29.762 -0.134 0.000 1.393 60 H HN 0.543 nan 8.280 nan 0.000 0.520 61 E N 0.846 120.866 120.200 -0.299 0.000 2.077 61 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 61 E C 1.865 178.132 176.600 -0.555 0.000 0.989 61 E CA 0.994 57.144 56.400 -0.416 0.000 0.800 61 E CB 0.247 29.622 29.700 -0.540 0.000 0.746 61 E HN 0.412 nan 8.360 nan 0.000 0.452 62 E N 0.458 120.396 120.200 -0.438 0.000 2.110 62 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 62 E C 2.097 178.644 176.600 -0.089 0.000 0.988 62 E CA 0.686 56.895 56.400 -0.319 0.000 0.804 62 E CB -0.299 29.399 29.700 -0.003 0.000 0.745 62 E HN 0.273 nan 8.360 nan 0.000 0.458 63 R N 0.876 121.356 120.500 -0.033 0.000 2.096 63 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 63 R C 1.859 178.183 176.300 0.040 0.000 1.127 63 R CA 1.104 57.224 56.100 0.034 0.000 0.968 63 R CB 0.142 30.472 30.300 0.050 0.000 0.861 63 R HN 0.035 nan 8.270 nan 0.000 0.440 64 E N -0.079 120.118 120.200 -0.005 0.000 2.110 64 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 64 E C 1.880 178.582 176.600 0.169 0.000 0.988 64 E CA 1.307 57.734 56.400 0.045 0.000 0.804 64 E CB -0.485 29.218 29.700 0.005 0.000 0.745 64 E HN 0.655 nan 8.360 nan 0.000 0.458 65 H N 0.335 119.451 119.070 0.077 0.000 2.352 65 H HA -0.082 4.472 4.556 -0.002 0.000 0.299 65 H C 2.052 177.540 175.328 0.267 0.000 1.097 65 H CA 0.918 57.073 56.048 0.179 0.000 1.311 65 H CB 0.100 29.995 29.762 0.222 0.000 1.377 65 H HN 0.199 nan 8.280 nan 0.000 0.504 66 A N 1.233 124.241 122.820 0.313 0.000 1.898 66 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 66 A C 2.111 179.804 177.584 0.181 0.000 1.181 66 A CA 1.559 53.733 52.037 0.228 0.000 0.620 66 A CB -0.294 18.804 19.000 0.163 0.000 0.819 66 A HN 0.444 nan 8.150 nan 0.000 0.442 67 E N -0.449 119.840 120.200 0.147 0.000 2.110 67 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 67 E C 2.055 178.734 176.600 0.132 0.000 0.988 67 E CA 1.336 57.800 56.400 0.107 0.000 0.804 67 E CB -0.119 29.623 29.700 0.071 0.000 0.745 67 E HN 0.655 nan 8.360 nan 0.000 0.458 68 K N 0.923 121.439 120.400 0.193 0.000 2.148 68 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 68 K C 2.035 178.829 176.600 0.322 0.000 1.050 68 K CA 0.666 57.096 56.287 0.237 0.000 0.942 68 K CB 0.056 32.702 32.500 0.243 0.000 0.724 68 K HN 0.074 nan 8.250 nan 0.000 0.446 69 L N 0.473 121.893 121.223 0.329 0.000 2.093 69 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 69 L C 2.541 179.455 176.870 0.074 0.000 1.085 69 L CA 1.118 56.081 54.840 0.206 0.000 0.755 69 L CB -0.243 41.916 42.059 0.167 0.000 0.904 69 L HN 0.230 nan 8.230 nan 0.000 0.435 70 M N -0.515 119.135 119.600 0.083 0.000 2.117 70 M HA -0.249 4.229 4.480 -0.002 0.000 0.262 70 M C 2.394 178.698 176.300 0.007 0.000 1.065 70 M CA 1.712 57.034 55.300 0.037 0.000 1.114 70 M CB -0.382 32.241 32.600 0.038 0.000 1.361 70 M HN 0.124 nan 8.290 nan 0.000 0.408 71 K N 0.775 121.191 120.400 0.026 0.000 2.032 71 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 71 K C 2.045 178.614 176.600 -0.050 0.000 1.048 71 K CA 1.144 57.433 56.287 0.003 0.000 0.927 71 K CB -0.246 32.277 32.500 0.037 0.000 0.712 71 K HN 0.253 nan 8.250 nan 0.000 0.441 72 L N 1.626 122.795 121.223 -0.090 0.000 2.012 72 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 72 L C 2.373 179.094 176.870 -0.249 0.000 1.073 72 L CA 2.044 56.717 54.840 -0.278 0.000 0.748 72 L CB -1.042 40.601 42.059 -0.694 0.000 0.891 72 L HN 0.383 nan 8.230 nan 0.000 0.431 73 Q N 0.474 120.188 119.800 -0.143 0.000 2.030 73 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 73 Q C 1.946 177.881 176.000 -0.109 0.000 0.986 73 Q CA 2.378 58.138 55.803 -0.073 0.000 0.843 73 Q CB -0.183 28.561 28.738 0.011 0.000 0.904 73 Q HN 0.501 nan 8.270 nan 0.000 0.420 74 N N -0.214 118.432 118.700 -0.090 0.000 2.188 74 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 74 N C 1.637 177.072 175.510 -0.124 0.000 1.018 74 N CA 1.219 54.217 53.050 -0.088 0.000 0.858 74 N CB -0.188 38.261 38.487 -0.063 0.000 0.989 74 N HN 0.420 nan 8.380 nan 0.000 0.426 75 Q N 0.056 119.768 119.800 -0.146 0.000 2.135 75 Q HA -0.030 4.309 4.340 -0.002 0.000 0.204 75 Q C 1.258 177.106 176.000 -0.253 0.000 0.981 75 Q CA 1.080 56.782 55.803 -0.168 0.000 0.856 75 Q CB 0.096 28.745 28.738 -0.149 0.000 0.902 75 Q HN 0.188 nan 8.270 nan 0.000 0.425 76 R N -1.113 119.157 120.500 -0.384 0.000 2.310 76 R HA 0.088 4.426 4.340 -0.002 0.000 0.202 76 R C 1.045 177.116 176.300 -0.381 0.000 0.933 76 R CA 0.786 56.539 56.100 -0.578 0.000 1.054 76 R CB 0.529 30.048 30.300 -1.301 0.000 0.985 76 R HN 0.447 nan 8.270 nan 0.000 0.489 77 G N 0.142 108.821 108.800 -0.203 0.000 2.141 77 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.242 77 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.242 77 G C 0.529 175.453 174.900 0.040 0.000 0.982 77 G CA 0.079 45.141 45.100 -0.064 0.000 0.662 77 G HN 0.586 nan 8.290 nan 0.000 0.527 78 G N -0.839 108.014 108.800 0.089 0.000 2.616 78 G HA2 0.563 4.521 3.960 -0.002 0.000 0.268 78 G HA3 0.563 4.521 3.960 -0.002 0.000 0.268 78 G C -0.077 174.886 174.900 0.105 0.000 1.213 78 G CA -0.574 44.665 45.100 0.231 0.000 0.926 78 G HN 0.320 nan 8.290 nan 0.000 0.523 79 R N -0.165 120.410 120.500 0.125 0.000 2.480 79 R HA 0.304 4.643 4.340 -0.002 0.000 0.306 79 R C -0.328 175.957 176.300 -0.024 0.000 0.958 79 R CA -0.747 55.363 56.100 0.016 0.000 0.861 79 R CB 1.679 32.004 30.300 0.041 0.000 1.171 79 R HN 0.447 nan 8.270 nan 0.000 0.445 80 I N 3.630 124.104 120.570 -0.160 0.000 2.533 80 I HA 0.088 4.256 4.170 -0.002 0.000 0.284 80 I C -0.227 175.662 176.117 -0.381 0.000 1.109 80 I CA 0.569 61.787 61.300 -0.137 0.000 1.412 80 I CB 0.197 38.131 38.000 -0.110 0.000 1.396 80 I HN 0.284 nan 8.210 nan 0.000 0.543 81 F N 6.692 126.655 119.950 0.022 0.000 2.496 81 F HA 0.456 4.982 4.527 -0.002 0.000 0.341 81 F C -0.118 175.694 175.800 0.020 0.000 1.134 81 F CA -0.467 57.544 58.000 0.017 0.000 0.968 81 F CB 1.137 40.145 39.000 0.013 0.000 1.205 81 F HN 0.172 nan 8.300 nan 0.000 0.436 82 L N 4.064 125.369 121.223 0.136 0.000 2.399 82 L HA 0.460 4.799 4.340 -0.002 0.000 0.266 82 L C -0.133 176.802 176.870 0.108 0.000 1.114 82 L CA -0.682 54.215 54.840 0.096 0.000 0.804 82 L CB 0.814 42.902 42.059 0.049 0.000 1.146 82 L HN 0.471 nan 8.230 nan 0.000 0.451 83 Q N 0.443 120.294 119.800 0.085 0.000 2.496 83 Q HA 0.348 4.686 4.340 -0.002 0.000 0.286 83 Q C -1.317 174.721 176.000 0.062 0.000 1.103 83 Q CA -1.003 54.843 55.803 0.072 0.000 0.813 83 Q CB 1.599 30.375 28.738 0.064 0.000 1.444 83 Q HN 0.438 nan 8.270 nan 0.000 0.443 84 D N 0.908 121.342 120.400 0.057 0.000 2.478 84 D HA 0.070 4.709 4.640 -0.002 0.000 0.234 84 D C -0.020 176.329 176.300 0.081 0.000 1.154 84 D CA 0.593 54.629 54.000 0.059 0.000 0.874 84 D CB 0.492 41.329 40.800 0.061 0.000 1.198 84 D HN 0.284 nan 8.370 nan 0.000 0.455 85 I N 2.738 123.359 120.570 0.085 0.000 2.291 85 I HA 0.012 4.181 4.170 -0.002 0.000 0.290 85 I C 0.635 176.906 176.117 0.258 0.000 1.050 85 I CA -0.740 60.651 61.300 0.151 0.000 1.245 85 I CB 0.480 38.505 38.000 0.041 0.000 1.405 85 I HN -0.047 nan 8.210 nan 0.000 0.478 86 Q N 6.211 126.200 119.800 0.315 0.000 2.361 86 Q HA 0.062 4.400 4.340 -0.002 0.000 0.276 86 Q C 0.058 176.356 176.000 0.496 0.000 1.022 86 Q CA -0.030 55.968 55.803 0.325 0.000 0.898 86 Q CB 0.812 29.670 28.738 0.200 0.000 1.246 86 Q HN 0.583 nan 8.270 nan 0.000 0.410 87 K N 2.121 122.726 120.400 0.342 0.000 2.414 87 K HA 0.276 4.594 4.320 -0.002 0.000 0.272 87 K C -2.258 174.427 176.600 0.142 0.000 0.993 87 K CA -1.252 55.138 56.287 0.171 0.000 0.964 87 K CB -0.324 32.220 32.500 0.075 0.000 0.925 87 K HN 0.164 nan 8.250 nan 0.000 0.487 88 P HA -0.008 nan 4.420 nan 0.000 0.270 88 P C -0.261 177.055 177.300 0.027 0.000 1.223 88 P CA -0.254 62.868 63.100 0.037 0.000 0.785 88 P CB 0.424 32.146 31.700 0.037 0.000 0.923 89 D N -0.501 119.936 120.400 0.062 0.000 2.263 89 D HA -0.061 4.578 4.640 -0.002 0.000 0.208 89 D C 0.179 176.327 176.300 -0.254 0.000 0.971 89 D CA 1.154 55.123 54.000 -0.051 0.000 0.867 89 D CB -0.137 40.663 40.800 -0.000 0.000 0.929 89 D HN 0.278 nan 8.370 nan 0.000 0.492 90 C N 0.415 119.399 119.300 -0.527 0.000 2.561 90 C HA 0.307 4.766 4.460 -0.002 0.000 0.319 90 C C 1.180 175.659 174.990 -0.851 0.000 1.198 90 C CA -0.974 57.510 59.018 -0.891 0.000 1.665 90 C CB 2.364 29.101 27.740 -1.672 0.000 2.258 90 C HN 0.183 nan 8.230 nan 0.000 0.493 91 D N 0.038 120.060 120.400 -0.630 0.000 2.323 91 D HA 0.031 4.669 4.640 -0.002 0.000 0.218 91 D C 0.025 176.029 176.300 -0.493 0.000 0.973 91 D CA 1.055 54.803 54.000 -0.420 0.000 0.890 91 D CB 0.219 40.887 40.800 -0.220 0.000 1.011 91 D HN 0.615 nan 8.370 nan 0.000 0.499 92 D N -0.640 119.388 120.400 -0.620 0.000 2.344 92 D HA 0.080 4.719 4.640 -0.002 0.000 0.239 92 D C -0.271 175.462 176.300 -0.944 0.000 1.064 92 D CA -0.605 53.055 54.000 -0.568 0.000 0.829 92 D CB 0.863 41.519 40.800 -0.240 0.000 1.129 92 D HN -0.032 nan 8.370 nan 0.000 0.506 93 W N 3.109 123.668 121.300 -1.234 0.000 3.278 93 W HA 0.167 4.826 4.660 -0.002 0.000 0.308 93 W C 1.454 177.589 176.519 -0.639 0.000 1.253 93 W CA -0.263 56.534 57.345 -0.914 0.000 1.759 93 W CB 0.367 29.285 29.460 -0.904 0.000 1.093 93 W HN 0.598 nan 8.180 nan 0.000 0.648 94 E N -0.971 118.988 120.200 -0.402 0.000 4.625 94 E HA -0.287 4.061 4.350 -0.002 0.000 0.165 94 E C 0.499 177.177 176.600 0.130 0.000 1.173 94 E CA 1.728 58.104 56.400 -0.040 0.000 2.452 94 E CB -1.579 28.104 29.700 -0.028 0.000 1.745 94 E HN 0.223 nan 8.360 nan 0.000 0.486 95 S N -1.977 113.823 115.700 0.168 0.000 2.615 95 S HA 0.546 5.015 4.470 -0.002 0.000 0.268 95 S C 0.780 175.592 174.600 0.352 0.000 1.146 95 S CA -0.322 58.018 58.200 0.233 0.000 0.818 95 S CB 1.263 64.538 63.200 0.126 0.000 1.111 95 S HN 0.367 nan 8.310 nan 0.000 0.465 96 G N 0.443 109.346 108.800 0.172 0.000 2.440 96 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.218 96 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.218 96 G C 1.195 176.186 174.900 0.151 0.000 1.154 96 G CA 1.143 46.109 45.100 -0.223 0.000 0.767 96 G HN 0.794 nan 8.290 nan 0.000 0.552 97 L N 1.335 122.616 121.223 0.097 0.000 2.017 97 L HA -0.034 4.304 4.340 -0.002 0.000 0.208 97 L C 2.293 179.251 176.870 0.146 0.000 1.073 97 L CA 2.552 57.451 54.840 0.098 0.000 0.745 97 L CB -0.956 41.127 42.059 0.041 0.000 0.894 97 L HN 0.300 nan 8.230 nan 0.000 0.432 98 N N -0.387 118.402 118.700 0.149 0.000 2.120 98 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 98 N C 1.800 177.427 175.510 0.195 0.000 1.024 98 N CA 1.580 54.718 53.050 0.146 0.000 0.852 98 N CB -0.251 38.303 38.487 0.113 0.000 1.003 98 N HN 0.503 nan 8.380 nan 0.000 0.424 99 A N 0.480 123.459 122.820 0.264 0.000 1.902 99 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 99 A C 2.187 179.897 177.584 0.209 0.000 1.181 99 A CA 1.438 53.581 52.037 0.177 0.000 0.623 99 A CB -0.519 18.678 19.000 0.327 0.000 0.818 99 A HN 0.308 nan 8.150 nan 0.000 0.443 100 M N -0.378 119.456 119.600 0.390 0.000 2.117 100 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 100 M C 1.934 178.388 176.300 0.256 0.000 1.065 100 M CA 1.596 57.135 55.300 0.397 0.000 1.114 100 M CB -1.464 31.335 32.600 0.331 0.000 1.361 100 M HN 0.544 nan 8.290 nan 0.000 0.408 101 E N -0.508 119.805 120.200 0.188 0.000 2.077 101 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 101 E C 2.189 178.881 176.600 0.155 0.000 0.989 101 E CA 1.419 57.909 56.400 0.149 0.000 0.800 101 E CB -0.123 29.643 29.700 0.110 0.000 0.746 101 E HN 0.491 nan 8.360 nan 0.000 0.452 102 C N 0.648 120.031 119.300 0.138 0.000 2.429 102 C HA -0.091 4.367 4.460 -0.002 0.000 0.277 102 C C 2.917 177.961 174.990 0.091 0.000 1.262 102 C CA 0.821 59.915 59.018 0.126 0.000 1.733 102 C CB -0.939 26.890 27.740 0.150 0.000 2.010 102 C HN 0.523 nan 8.230 nan 0.000 0.483 103 A N 0.227 123.079 122.820 0.054 0.000 1.902 103 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 103 A C 2.038 179.733 177.584 0.184 0.000 1.181 103 A CA 1.737 53.827 52.037 0.088 0.000 0.623 103 A CB -0.698 18.517 19.000 0.360 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 L N -0.595 120.753 121.223 0.209 0.000 2.012 104 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 104 L C 2.329 179.296 176.870 0.162 0.000 1.073 104 L CA 2.975 57.923 54.840 0.180 0.000 0.748 104 L CB -1.019 41.138 42.059 0.164 0.000 0.891 104 L HN 0.635 nan 8.230 nan 0.000 0.431 105 H N -1.194 117.928 119.070 0.086 0.000 2.319 105 H HA -0.214 4.341 4.556 -0.002 0.000 0.299 105 H C 2.050 177.425 175.328 0.078 0.000 1.092 105 H CA 2.351 58.444 56.048 0.076 0.000 1.302 105 H CB -0.272 29.534 29.762 0.073 0.000 1.373 105 H HN 0.358 nan 8.280 nan 0.000 0.497 106 L N 0.719 122.018 121.223 0.128 0.000 2.012 106 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 106 L C 1.951 178.853 176.870 0.054 0.000 1.073 106 L CA 1.949 56.829 54.840 0.068 0.000 0.748 106 L CB -0.578 41.480 42.059 -0.000 0.000 0.891 106 L HN 0.310 nan 8.230 nan 0.000 0.431 107 E N 0.111 120.366 120.200 0.093 0.000 2.150 107 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 107 E C 2.157 178.798 176.600 0.067 0.000 0.985 107 E CA 1.156 57.628 56.400 0.120 0.000 0.814 107 E CB -0.186 29.612 29.700 0.163 0.000 0.752 107 E HN 0.617 nan 8.360 nan 0.000 0.466 108 K N 0.555 120.966 120.400 0.018 0.000 2.097 108 K HA -0.054 4.264 4.320 -0.002 0.000 0.205 108 K C 1.916 178.487 176.600 -0.048 0.000 1.050 108 K CA 0.947 57.224 56.287 -0.017 0.000 0.938 108 K CB -0.159 32.321 32.500 -0.033 0.000 0.718 108 K HN 0.149 nan 8.250 nan 0.000 0.442 109 N N 0.365 119.005 118.700 -0.100 0.000 2.142 109 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 109 N C 1.783 177.301 175.510 0.012 0.000 1.023 109 N CA 0.874 53.880 53.050 -0.073 0.000 0.852 109 N CB 0.037 38.464 38.487 -0.099 0.000 0.998 109 N HN -0.097 nan 8.380 nan 0.000 0.424 110 V N 1.570 121.518 119.914 0.057 0.000 2.343 110 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 110 V C 2.051 178.197 176.094 0.086 0.000 1.051 110 V CA 1.548 63.909 62.300 0.102 0.000 1.036 110 V CB -0.693 31.227 31.823 0.161 0.000 0.654 110 V HN 0.370 nan 8.190 nan 0.000 0.451 111 N N 0.208 118.950 118.700 0.070 0.000 2.069 111 N HA -0.236 4.503 4.740 -0.002 0.000 0.191 111 N C 1.876 177.411 175.510 0.041 0.000 1.031 111 N CA 1.895 54.979 53.050 0.058 0.000 0.852 111 N CB -0.307 38.206 38.487 0.043 0.000 1.018 111 N HN 0.495 nan 8.380 nan 0.000 0.423 112 Q N 0.145 119.960 119.800 0.025 0.000 2.096 112 Q HA -0.078 4.260 4.340 -0.002 0.000 0.204 112 Q C 2.098 178.115 176.000 0.028 0.000 0.982 112 Q CA 1.971 57.785 55.803 0.018 0.000 0.850 112 Q CB -0.953 27.786 28.738 0.002 0.000 0.901 112 Q HN 0.349 nan 8.270 nan 0.000 0.422 113 S N -1.081 114.639 115.700 0.034 0.000 2.368 113 S HA -0.085 4.384 4.470 -0.002 0.000 0.225 113 S C 1.808 176.435 174.600 0.045 0.000 1.030 113 S CA 1.218 59.440 58.200 0.037 0.000 0.999 113 S CB -0.269 62.957 63.200 0.044 0.000 0.844 113 S HN 0.494 nan 8.310 nan 0.000 0.459 114 L N 0.812 122.069 121.223 0.057 0.000 2.093 114 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 114 L C 2.393 179.312 176.870 0.082 0.000 1.085 114 L CA 0.849 55.727 54.840 0.064 0.000 0.755 114 L CB -0.422 41.687 42.059 0.084 0.000 0.904 114 L HN 0.332 nan 8.230 nan 0.000 0.435 115 L N -0.630 120.631 121.223 0.064 0.000 2.093 115 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 115 L C 2.457 179.378 176.870 0.085 0.000 1.085 115 L CA 1.203 56.081 54.840 0.065 0.000 0.755 115 L CB -0.421 41.655 42.059 0.028 0.000 0.904 115 L HN 0.276 nan 8.230 nan 0.000 0.435 116 E N 0.076 120.311 120.200 0.058 0.000 2.106 116 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 116 E C 2.313 178.940 176.600 0.046 0.000 0.984 116 E CA 0.851 57.277 56.400 0.044 0.000 0.806 116 E CB -0.053 29.662 29.700 0.025 0.000 0.750 116 E HN 0.418 nan 8.360 nan 0.000 0.458 117 L N 0.748 122.004 121.223 0.055 0.000 2.056 117 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 117 L C 2.728 179.632 176.870 0.057 0.000 1.078 117 L CA 1.160 56.026 54.840 0.044 0.000 0.749 117 L CB -0.249 41.837 42.059 0.044 0.000 0.901 117 L HN 0.320 nan 8.230 nan 0.000 0.433 118 H N 0.438 119.521 119.070 0.022 0.000 2.353 118 H HA -0.236 4.318 4.556 -0.002 0.000 0.300 118 H C 2.200 177.538 175.328 0.016 0.000 1.090 118 H CA 2.023 58.088 56.048 0.028 0.000 1.327 118 H CB 0.217 29.995 29.762 0.027 0.000 1.383 118 H HN 0.286 nan 8.280 nan 0.000 0.508 119 K N 0.286 120.766 120.400 0.133 0.000 2.057 119 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 119 K C 2.389 178.977 176.600 -0.019 0.000 1.049 119 K CA 1.282 57.611 56.287 0.069 0.000 0.931 119 K CB -0.185 32.352 32.500 0.062 0.000 0.714 119 K HN 0.193 nan 8.250 nan 0.000 0.440 120 L N 1.219 122.423 121.223 -0.032 0.000 2.042 120 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 120 L C 2.258 179.070 176.870 -0.096 0.000 1.076 120 L CA 2.153 56.951 54.840 -0.070 0.000 0.749 120 L CB -0.822 41.199 42.059 -0.063 0.000 0.893 120 L HN 0.249 nan 8.230 nan 0.000 0.432 121 A N -1.557 121.197 122.820 -0.110 0.000 1.908 121 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 121 A C 2.266 179.770 177.584 -0.134 0.000 1.181 121 A CA 2.418 54.381 52.037 -0.123 0.000 0.627 121 A CB -1.291 17.608 19.000 -0.168 0.000 0.818 121 A HN 0.530 nan 8.150 nan 0.000 0.445 122 T N 0.288 114.736 114.554 -0.177 0.000 2.652 122 T HA -0.149 4.199 4.350 -0.002 0.000 0.267 122 T C 1.524 176.190 174.700 -0.057 0.000 1.039 122 T CA 1.662 63.702 62.100 -0.100 0.000 1.153 122 T CB -0.479 68.362 68.868 -0.045 0.000 0.863 122 T HN 0.473 nan 8.240 nan 0.000 0.428 123 D N 0.811 121.173 120.400 -0.063 0.000 2.178 123 D HA -0.043 4.596 4.640 -0.002 0.000 0.201 123 D C 1.813 178.065 176.300 -0.079 0.000 0.980 123 D CA 0.895 54.857 54.000 -0.064 0.000 0.842 123 D CB -0.051 40.703 40.800 -0.076 0.000 0.948 123 D HN 0.235 nan 8.370 nan 0.000 0.472 124 K N 0.830 121.174 120.400 -0.094 0.000 2.410 124 K HA 0.084 4.403 4.320 -0.002 0.000 0.200 124 K C -0.085 176.506 176.600 -0.015 0.000 1.023 124 K CA -0.261 55.976 56.287 -0.082 0.000 1.149 124 K CB -0.137 32.284 32.500 -0.131 0.000 0.859 124 K HN 0.069 nan 8.250 nan 0.000 0.514 125 N N 2.746 121.436 118.700 -0.017 0.000 2.688 125 N HA -0.197 4.542 4.740 -0.002 0.000 0.258 125 N C -0.774 174.753 175.510 0.029 0.000 1.016 125 N CA 0.753 53.806 53.050 0.006 0.000 0.747 125 N CB -0.753 37.743 38.487 0.015 0.000 0.895 125 N HN 0.287 nan 8.380 nan 0.000 0.543 126 D N 0.378 120.792 120.400 0.024 0.000 2.460 126 D HA 0.216 4.855 4.640 -0.002 0.000 0.268 126 D C -1.315 175.021 176.300 0.060 0.000 1.153 126 D CA -1.896 52.146 54.000 0.070 0.000 0.929 126 D CB 0.970 41.830 40.800 0.101 0.000 1.015 126 D HN 0.134 nan 8.370 nan 0.000 0.502 127 P HA -0.158 nan 4.420 nan 0.000 0.221 127 P C 1.404 178.759 177.300 0.092 0.000 1.150 127 P CA 0.762 63.899 63.100 0.061 0.000 0.800 127 P CB 0.226 31.965 31.700 0.064 0.000 0.787 128 H N 0.383 119.489 119.070 0.059 0.000 2.353 128 H HA -0.096 4.459 4.556 -0.002 0.000 0.300 128 H C 1.845 177.246 175.328 0.121 0.000 1.090 128 H CA 1.151 57.246 56.048 0.078 0.000 1.327 128 H CB -0.441 29.348 29.762 0.044 0.000 1.383 128 H HN -0.050 nan 8.280 nan 0.000 0.508 129 L N 0.834 122.125 121.223 0.112 0.000 2.056 129 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 129 L C 2.811 179.731 176.870 0.083 0.000 1.078 129 L CA 1.404 56.306 54.840 0.103 0.000 0.749 129 L CB -1.178 40.974 42.059 0.154 0.000 0.901 129 L HN 0.336 nan 8.230 nan 0.000 0.433 130 C N -0.094 119.202 119.300 -0.006 0.000 2.393 130 C HA -0.219 4.240 4.460 -0.002 0.000 0.276 130 C C 2.561 177.625 174.990 0.123 0.000 1.215 130 C CA 1.300 60.283 59.018 -0.058 0.000 1.743 130 C CB -1.159 26.504 27.740 -0.129 0.000 2.044 130 C HN 0.749 nan 8.230 nan 0.000 0.464 131 D N -0.653 119.786 120.400 0.064 0.000 2.117 131 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 131 D C 1.898 178.226 176.300 0.047 0.000 0.987 131 D CA 1.201 55.224 54.000 0.038 0.000 0.829 131 D CB -0.290 40.507 40.800 -0.006 0.000 0.961 131 D HN 0.490 nan 8.370 nan 0.000 0.460 132 F N 0.734 120.634 119.950 -0.084 0.000 2.102 132 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 132 F C 1.919 177.835 175.800 0.194 0.000 1.105 132 F CA 1.252 59.288 58.000 0.061 0.000 1.239 132 F CB -0.112 38.868 39.000 -0.033 0.000 0.991 132 F HN 0.003 nan 8.300 nan 0.000 0.474 133 I N 0.554 121.265 120.570 0.236 0.000 2.252 133 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 133 I C 2.273 178.464 176.117 0.123 0.000 1.102 133 I CA 1.420 62.829 61.300 0.182 0.000 1.385 133 I CB -1.465 36.685 38.000 0.249 0.000 1.064 133 I HN 0.291 nan 8.210 nan 0.000 0.414 134 E N 0.447 120.712 120.200 0.108 0.000 2.051 134 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 134 E C 2.126 178.670 176.600 -0.093 0.000 0.991 134 E CA 1.986 58.390 56.400 0.006 0.000 0.799 134 E CB -0.070 29.641 29.700 0.020 0.000 0.748 134 E HN 0.426 nan 8.360 nan 0.000 0.449 135 T N -0.181 114.261 114.554 -0.188 0.000 2.812 135 T HA -0.071 4.277 4.350 -0.002 0.000 0.264 135 T C 1.391 175.776 174.700 -0.525 0.000 1.042 135 T CA 0.946 62.807 62.100 -0.397 0.000 1.140 135 T CB -0.063 68.452 68.868 -0.589 0.000 0.870 135 T HN 0.240 nan 8.240 nan 0.000 0.445 136 H N -1.432 117.490 119.070 -0.247 0.000 2.654 136 H HA 0.254 4.809 4.556 -0.002 0.000 0.264 136 H C 0.883 175.797 175.328 -0.689 0.000 0.954 136 H CA 0.464 56.244 56.048 -0.446 0.000 1.199 136 H CB 0.529 29.931 29.762 -0.601 0.000 1.446 136 H HN 0.403 nan 8.280 nan 0.000 0.516 137 Y N -0.438 119.737 120.300 -0.208 0.000 2.736 137 Y HA 0.139 4.688 4.550 -0.002 0.000 0.272 137 Y C 2.373 178.201 175.900 -0.119 0.000 1.118 137 Y CA -0.090 57.900 58.100 -0.182 0.000 1.248 137 Y CB 0.092 38.468 38.460 -0.140 0.000 1.437 137 Y HN -0.109 nan 8.280 nan 0.000 0.481 138 L N 0.146 121.392 121.223 0.037 0.000 2.056 138 L HA -0.187 4.151 4.340 -0.002 0.000 0.207 138 L C 1.877 178.728 176.870 -0.031 0.000 1.078 138 L CA 1.807 56.648 54.840 0.003 0.000 0.749 138 L CB -0.417 41.624 42.059 -0.029 0.000 0.901 138 L HN 0.244 nan 8.230 nan 0.000 0.433 139 N N 0.001 118.664 118.700 -0.061 0.000 2.354 139 N HA -0.177 4.562 4.740 -0.002 0.000 0.179 139 N C 1.714 177.192 175.510 -0.054 0.000 1.021 139 N CA 0.730 53.745 53.050 -0.058 0.000 0.887 139 N CB 0.164 38.610 38.487 -0.068 0.000 0.974 139 N HN 0.106 nan 8.380 nan 0.000 0.437 140 E N 0.163 120.313 120.200 -0.084 0.000 2.085 140 E HA -0.144 4.204 4.350 -0.002 0.000 0.194 140 E C 1.709 178.302 176.600 -0.012 0.000 0.994 140 E CA 1.148 57.505 56.400 -0.072 0.000 0.801 140 E CB -0.113 29.484 29.700 -0.172 0.000 0.743 140 E HN 0.307 nan 8.360 nan 0.000 0.453 141 Q N -0.278 119.522 119.800 -0.000 0.000 2.084 141 Q HA -0.081 4.257 4.340 -0.002 0.000 0.202 141 Q C 2.377 178.397 176.000 0.033 0.000 0.978 141 Q CA 1.078 56.907 55.803 0.043 0.000 0.844 141 Q CB -0.645 28.126 28.738 0.055 0.000 0.898 141 Q HN 0.243 nan 8.270 nan 0.000 0.426 142 V N 1.431 121.351 119.914 0.010 0.000 2.343 142 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 142 V C 2.266 178.363 176.094 0.005 0.000 1.051 142 V CA 1.813 64.116 62.300 0.005 0.000 1.036 142 V CB -0.391 31.426 31.823 -0.010 0.000 0.654 142 V HN 0.359 nan 8.190 nan 0.000 0.451 143 K N 0.060 120.460 120.400 -0.000 0.000 2.057 143 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 143 K C 2.311 178.918 176.600 0.013 0.000 1.049 143 K CA 1.466 57.752 56.287 -0.001 0.000 0.931 143 K CB -0.417 32.078 32.500 -0.008 0.000 0.714 143 K HN 0.477 nan 8.250 nan 0.000 0.440 144 A N 1.482 124.324 122.820 0.037 0.000 1.902 144 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 144 A C 2.134 179.762 177.584 0.073 0.000 1.181 144 A CA 1.313 53.391 52.037 0.068 0.000 0.623 144 A CB -0.585 18.479 19.000 0.107 0.000 0.818 144 A HN 0.173 nan 8.150 nan 0.000 0.443 145 I N -0.637 119.971 120.570 0.064 0.000 2.226 145 I HA -0.244 3.924 4.170 -0.002 0.000 0.245 145 I C 2.508 178.645 176.117 0.032 0.000 1.100 145 I CA 1.821 63.157 61.300 0.061 0.000 1.374 145 I CB -0.140 37.891 38.000 0.051 0.000 1.057 145 I HN 0.267 nan 8.210 nan 0.000 0.413 146 K N 1.392 121.798 120.400 0.010 0.000 2.057 146 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 146 K C 1.970 178.538 176.600 -0.052 0.000 1.049 146 K CA 1.724 58.004 56.287 -0.012 0.000 0.931 146 K CB -0.242 32.249 32.500 -0.015 0.000 0.714 146 K HN 0.360 nan 8.250 nan 0.000 0.440 147 E N -0.047 120.107 120.200 -0.075 0.000 2.051 147 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 147 E C 1.941 178.339 176.600 -0.337 0.000 0.991 147 E CA 1.248 57.519 56.400 -0.215 0.000 0.799 147 E CB -0.127 29.486 29.700 -0.145 0.000 0.748 147 E HN 0.337 nan 8.360 nan 0.000 0.449 148 L N 0.194 121.366 121.223 -0.085 0.000 2.093 148 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 148 L C 2.628 179.527 176.870 0.047 0.000 1.085 148 L CA 1.132 55.999 54.840 0.045 0.000 0.755 148 L CB -0.569 41.600 42.059 0.183 0.000 0.904 148 L HN 0.318 nan 8.230 nan 0.000 0.435 149 G N -0.366 108.449 108.800 0.025 0.000 2.418 149 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.217 149 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.217 149 G C 1.129 176.044 174.900 0.026 0.000 1.158 149 G CA 0.889 46.010 45.100 0.035 0.000 0.771 149 G HN 0.289 nan 8.290 nan 0.000 0.545 150 D N 0.186 120.575 120.400 -0.018 0.000 2.123 150 D HA -0.090 4.548 4.640 -0.002 0.000 0.196 150 D C 2.234 178.608 176.300 0.124 0.000 0.992 150 D CA 0.943 54.951 54.000 0.014 0.000 0.833 150 D CB -0.377 40.399 40.800 -0.041 0.000 0.954 150 D HN 0.287 nan 8.370 nan 0.000 0.455 151 H N 0.108 119.219 119.070 0.067 0.000 2.353 151 H HA -0.021 4.534 4.556 -0.002 0.000 0.300 151 H C 2.447 177.710 175.328 -0.108 0.000 1.090 151 H CA 0.440 56.523 56.048 0.058 0.000 1.327 151 H CB -0.688 29.110 29.762 0.060 0.000 1.383 151 H HN 0.006 nan 8.280 nan 0.000 0.508 152 V N 0.543 120.515 119.914 0.095 0.000 2.287 152 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 152 V C 2.443 178.537 176.094 0.000 0.000 1.053 152 V CA 2.344 64.663 62.300 0.032 0.000 1.027 152 V CB -0.817 31.047 31.823 0.069 0.000 0.646 152 V HN 0.473 nan 8.190 nan 0.000 0.447 153 T N 0.094 114.665 114.554 0.029 0.000 2.684 153 T HA -0.200 4.148 4.350 -0.002 0.000 0.267 153 T C 1.860 176.568 174.700 0.014 0.000 1.036 153 T CA 1.748 63.863 62.100 0.025 0.000 1.148 153 T CB -0.410 68.481 68.868 0.037 0.000 0.863 153 T HN 0.457 nan 8.240 nan 0.000 0.436 154 N N 0.996 119.715 118.700 0.033 0.000 2.084 154 N HA -0.007 4.732 4.740 -0.002 0.000 0.190 154 N C 1.980 177.452 175.510 -0.063 0.000 1.030 154 N CA 0.994 54.071 53.050 0.045 0.000 0.849 154 N CB -0.385 38.231 38.487 0.215 0.000 1.012 154 N HN 0.326 nan 8.380 nan 0.000 0.423 155 L N 1.106 122.181 121.223 -0.246 0.000 2.046 155 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 155 L C 2.612 179.428 176.870 -0.090 0.000 1.077 155 L CA 1.114 55.793 54.840 -0.269 0.000 0.747 155 L CB -0.229 41.611 42.059 -0.365 0.000 0.896 155 L HN 0.111 nan 8.230 nan 0.000 0.432 156 R N -0.048 120.420 120.500 -0.053 0.000 2.073 156 R HA -0.163 4.175 4.340 -0.002 0.000 0.234 156 R C 2.289 178.589 176.300 -0.001 0.000 1.134 156 R CA 1.355 57.447 56.100 -0.013 0.000 0.952 156 R CB -0.211 30.089 30.300 0.000 0.000 0.850 156 R HN 0.311 nan 8.270 nan 0.000 0.433 157 K N 0.091 120.493 120.400 0.004 0.000 2.211 157 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 157 K C 1.924 178.537 176.600 0.021 0.000 1.050 157 K CA 1.156 57.452 56.287 0.015 0.000 0.945 157 K CB 0.019 32.532 32.500 0.022 0.000 0.732 157 K HN 0.198 nan 8.250 nan 0.000 0.451 158 M N -0.794 118.820 119.600 0.023 0.000 2.562 158 M HA 0.019 4.498 4.480 -0.002 0.000 0.257 158 M C 0.936 177.258 176.300 0.036 0.000 1.099 158 M CA 0.960 56.284 55.300 0.040 0.000 1.099 158 M CB 0.560 33.199 32.600 0.064 0.000 1.427 158 M HN 0.413 nan 8.290 nan 0.000 0.489 159 G N 0.309 109.124 108.800 0.024 0.000 2.154 159 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.186 159 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.186 159 G C 0.116 175.031 174.900 0.025 0.000 1.000 159 G CA -0.179 44.936 45.100 0.025 0.000 0.664 159 G HN 0.659 nan 8.290 nan 0.000 0.513 160 A N 0.632 123.462 122.820 0.018 0.000 2.366 160 A HA 0.720 5.038 4.320 -0.002 0.000 0.249 160 A C -0.043 177.551 177.584 0.017 0.000 1.084 160 A CA -0.266 51.782 52.037 0.019 0.000 0.794 160 A CB 0.576 19.576 19.000 -0.001 0.000 1.034 160 A HN 0.158 nan 8.150 nan 0.000 0.491 161 P HA 0.011 nan 4.420 nan 0.000 0.240 161 P C 0.619 177.941 177.300 0.037 0.000 1.190 161 P CA 0.505 63.626 63.100 0.035 0.000 0.781 161 P CB 0.368 32.093 31.700 0.041 0.000 0.931 162 E N 0.582 120.801 120.200 0.031 0.000 2.106 162 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 162 E C 0.900 177.520 176.600 0.033 0.000 0.984 162 E CA 0.780 57.197 56.400 0.028 0.000 0.806 162 E CB -0.485 29.228 29.700 0.022 0.000 0.750 162 E HN 0.144 nan 8.360 nan 0.000 0.458 163 S N 0.534 116.257 115.700 0.038 0.000 2.416 163 S HA 0.271 4.739 4.470 -0.002 0.000 0.302 163 S C 1.155 175.794 174.600 0.065 0.000 1.120 163 S CA -0.034 58.194 58.200 0.047 0.000 1.067 163 S CB 0.732 63.961 63.200 0.049 0.000 1.057 163 S HN 0.213 nan 8.310 nan 0.000 0.518 164 G N 4.709 113.546 108.800 0.061 0.000 2.432 164 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.219 164 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.219 164 G C 1.219 176.192 174.900 0.121 0.000 1.135 164 G CA 0.749 45.898 45.100 0.082 0.000 0.767 164 G HN 0.670 nan 8.290 nan 0.000 0.550 165 L N 1.480 122.757 121.223 0.091 0.000 2.013 165 L HA 0.009 4.347 4.340 -0.002 0.000 0.212 165 L C 3.082 180.070 176.870 0.196 0.000 1.073 165 L CA 2.209 57.121 54.840 0.119 0.000 0.753 165 L CB -0.811 41.288 42.059 0.066 0.000 0.890 165 L HN 0.247 nan 8.230 nan 0.000 0.432 166 A N -0.737 122.173 122.820 0.149 0.000 1.865 166 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 166 A C 2.155 179.872 177.584 0.221 0.000 1.191 166 A CA 2.033 54.165 52.037 0.159 0.000 0.623 166 A CB -0.743 18.316 19.000 0.098 0.000 0.826 166 A HN 0.628 nan 8.150 nan 0.000 0.444 167 E N -1.756 118.566 120.200 0.203 0.000 2.110 167 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 167 E C 1.904 178.715 176.600 0.350 0.000 0.988 167 E CA 1.426 57.982 56.400 0.260 0.000 0.804 167 E CB -0.356 29.420 29.700 0.127 0.000 0.745 167 E HN 0.810 nan 8.360 nan 0.000 0.458 168 Y N 1.688 122.091 120.300 0.172 0.000 2.128 168 Y HA -0.222 4.326 4.550 -0.002 0.000 0.284 168 Y C 2.053 178.041 175.900 0.146 0.000 1.154 168 Y CA 1.511 59.698 58.100 0.146 0.000 1.149 168 Y CB -0.208 38.307 38.460 0.092 0.000 0.976 168 Y HN -0.075 nan 8.280 nan 0.000 0.505 169 L N -1.370 120.029 121.223 0.292 0.000 2.109 169 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 169 L C 2.281 179.233 176.870 0.138 0.000 1.086 169 L CA 1.205 56.169 54.840 0.207 0.000 0.760 169 L CB -0.651 41.585 42.059 0.294 0.000 0.910 169 L HN 0.280 nan 8.230 nan 0.000 0.437 170 F N 1.110 121.078 119.950 0.031 0.000 2.146 170 F HA -0.264 4.262 4.527 -0.001 0.000 0.298 170 F C 2.399 178.071 175.800 -0.214 0.000 1.096 170 F CA 1.786 59.749 58.000 -0.062 0.000 1.275 170 F CB -0.264 38.723 39.000 -0.022 0.000 1.008 170 F HN 0.174 nan 8.300 nan 0.000 0.480 171 D N 0.276 120.675 120.400 -0.002 0.000 2.133 171 D HA -0.212 4.427 4.640 -0.002 0.000 0.195 171 D C 1.827 177.899 176.300 -0.380 0.000 0.997 171 D CA 1.352 55.222 54.000 -0.218 0.000 0.840 171 D CB 0.098 40.931 40.800 0.055 0.000 0.947 171 D HN 0.232 nan 8.370 nan 0.000 0.452 172 K N -0.175 119.994 120.400 -0.386 0.000 2.044 172 K HA -0.057 4.262 4.320 -0.002 0.000 0.204 172 K C 2.214 178.556 176.600 -0.431 0.000 1.049 172 K CA 0.893 56.917 56.287 -0.438 0.000 0.945 172 K CB -0.717 31.470 32.500 -0.521 0.000 0.724 172 K HN 0.419 nan 8.250 nan 0.000 0.440 173 H N -0.120 118.764 119.070 -0.310 0.000 2.547 173 H HA 0.138 4.692 4.556 -0.002 0.000 0.272 173 H C 1.194 176.290 175.328 -0.386 0.000 0.971 173 H CA 0.988 56.872 56.048 -0.273 0.000 1.245 173 H CB 0.788 30.445 29.762 -0.174 0.000 1.440 173 H HN 0.127 nan 8.280 nan 0.000 0.540 174 T N -0.025 114.198 114.554 -0.553 0.000 3.071 174 T HA 0.160 4.508 4.350 -0.002 0.000 0.239 174 T C 1.989 176.243 174.700 -0.743 0.000 0.997 174 T CA -0.023 61.616 62.100 -0.768 0.000 1.134 174 T CB 0.339 68.333 68.868 -1.457 0.000 0.928 174 T HN 0.094 nan 8.240 nan 0.000 0.453 175 L N 1.250 121.958 121.223 -0.858 0.000 2.592 175 L HA 0.340 4.678 4.340 -0.002 0.000 0.227 175 L C 1.600 178.206 176.870 -0.442 0.000 1.127 175 L CA -0.470 53.946 54.840 -0.707 0.000 0.884 175 L CB -0.463 41.052 42.059 -0.905 0.000 1.065 175 L HN 0.200 nan 8.230 nan 0.000 0.457 176 G N 0.000 108.568 108.800 -0.387 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 44.930 45.100 -0.283 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925