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 2r97_1_C DATA FIRST_RESID 1 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELXXX DATA SEQUENCE XXXRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 1.361 121.776 120.400 0.025 0.000 2.276 2 K HA 0.577 4.872 4.320 -0.041 0.000 0.285 2 K C -1.231 175.483 176.600 0.189 0.000 1.062 2 K CA -0.144 56.192 56.287 0.081 0.000 0.918 2 K CB 2.018 34.503 32.500 -0.025 0.000 1.055 2 K HN 0.136 nan 8.250 nan 0.000 0.477 3 V N 4.741 124.771 119.914 0.194 0.000 2.444 3 V HA 0.247 4.343 4.120 -0.041 0.000 0.294 3 V C -0.754 175.350 176.094 0.017 0.000 1.022 3 V CA -1.039 61.318 62.300 0.095 0.000 0.850 3 V CB 1.452 33.282 31.823 0.013 0.000 0.992 3 V HN 0.556 nan 8.190 nan 0.000 0.426 4 L N 6.643 127.725 121.223 -0.235 0.000 2.282 4 L HA 0.661 4.976 4.340 -0.041 0.000 0.288 4 L C -0.355 176.328 176.870 -0.313 0.000 1.033 4 L CA 0.059 54.578 54.840 -0.536 0.000 0.807 4 L CB 1.747 43.058 42.059 -1.247 0.000 1.209 4 L HN 0.437 nan 8.230 nan 0.000 0.423 5 V N 6.695 126.499 119.914 -0.183 0.000 2.320 5 V HA 0.319 4.415 4.120 -0.041 0.000 0.265 5 V C -0.245 175.832 176.094 -0.028 0.000 1.048 5 V CA -0.428 61.846 62.300 -0.042 0.000 0.865 5 V CB 0.901 32.745 31.823 0.034 0.000 1.043 5 V HN 0.643 nan 8.190 nan 0.000 0.474 6 L N 8.289 129.435 121.223 -0.129 0.000 2.280 6 L HA 0.681 4.997 4.340 -0.041 0.000 0.287 6 L C -0.729 176.117 176.870 -0.039 0.000 1.023 6 L CA -0.172 54.551 54.840 -0.195 0.000 0.819 6 L CB 0.914 42.713 42.059 -0.435 0.000 1.212 6 L HN 0.653 nan 8.230 nan 0.000 0.420 7 Y N 3.768 123.989 120.300 -0.131 0.000 2.581 7 Y HA 0.642 5.166 4.550 -0.043 0.000 0.345 7 Y C -1.968 173.898 175.900 -0.057 0.000 1.036 7 Y CA -1.527 56.515 58.100 -0.096 0.000 1.042 7 Y CB 1.085 39.530 38.460 -0.025 0.000 1.289 7 Y HN 0.586 nan 8.280 nan 0.000 0.471 8 Y N 1.881 122.156 120.300 -0.042 0.000 2.393 8 Y HA 0.705 5.230 4.550 -0.042 0.000 0.341 8 Y C -0.954 175.051 175.900 0.174 0.000 0.988 8 Y CA -0.754 57.312 58.100 -0.058 0.000 1.078 8 Y CB 1.942 40.360 38.460 -0.070 0.000 1.203 8 Y HN 0.862 nan 8.280 nan 0.000 0.453 9 S N 6.524 121.659 115.700 -0.941 0.000 2.572 9 S HA 0.350 4.795 4.470 -0.041 0.000 0.274 9 S C -0.081 174.054 174.600 -0.775 0.000 1.150 9 S CA -0.707 57.162 58.200 -0.551 0.000 0.944 9 S CB 1.295 64.494 63.200 -0.001 0.000 1.071 9 S HN 1.046 nan 8.310 nan 0.000 0.479 10 M N 3.756 123.060 119.600 -0.494 0.000 2.556 10 M HA 0.329 4.784 4.480 -0.041 0.000 0.264 10 M C -0.249 175.705 176.300 -0.577 0.000 1.163 10 M CA 1.081 56.116 55.300 -0.441 0.000 1.186 10 M CB 0.269 32.563 32.600 -0.510 0.000 1.321 10 M HN 0.831 nan 8.290 nan 0.000 0.485 11 Y N -0.602 119.699 120.300 0.003 0.000 2.612 11 Y HA 0.475 4.999 4.550 -0.043 0.000 0.250 11 Y C 1.215 177.064 175.900 -0.085 0.000 1.175 11 Y CA 0.077 58.173 58.100 -0.006 0.000 1.205 11 Y CB 0.541 39.046 38.460 0.075 0.000 1.201 11 Y HN 0.441 nan 8.280 nan 0.000 0.532 12 G N -0.604 108.200 108.800 0.006 0.000 2.217 12 G HA2 -0.376 3.559 3.960 -0.041 0.000 0.246 12 G HA3 -0.376 3.559 3.960 -0.041 0.000 0.246 12 G C 0.856 175.673 174.900 -0.139 0.000 0.990 12 G CA 0.684 45.728 45.100 -0.093 0.000 0.627 12 G HN 0.525 nan 8.290 nan 0.000 0.522 13 H N 0.241 119.332 119.070 0.036 0.000 2.357 13 H HA 0.170 4.702 4.556 -0.040 0.000 0.301 13 H C 2.696 178.037 175.328 0.021 0.000 1.082 13 H CA 1.525 57.591 56.048 0.030 0.000 1.342 13 H CB -0.036 29.756 29.762 0.048 0.000 1.389 13 H HN 0.395 nan 8.280 nan 0.000 0.511 14 I N 0.820 121.470 120.570 0.134 0.000 2.315 14 I HA -0.180 3.965 4.170 -0.041 0.000 0.248 14 I C 2.379 178.428 176.117 -0.112 0.000 1.117 14 I CA 1.172 62.530 61.300 0.098 0.000 1.404 14 I CB -0.866 37.191 38.000 0.095 0.000 1.071 14 I HN 0.447 nan 8.210 nan 0.000 0.419 15 E N 0.900 120.943 120.200 -0.261 0.000 2.058 15 E HA -0.220 4.105 4.350 -0.041 0.000 0.194 15 E C 2.018 178.425 176.600 -0.322 0.000 0.997 15 E CA 2.203 58.276 56.400 -0.545 0.000 0.801 15 E CB 0.106 29.666 29.700 -0.234 0.000 0.746 15 E HN 0.370 nan 8.360 nan 0.000 0.450 16 T N 1.314 115.770 114.554 -0.163 0.000 2.708 16 T HA -0.168 4.157 4.350 -0.041 0.000 0.266 16 T C 1.851 176.491 174.700 -0.101 0.000 1.037 16 T CA 1.511 63.544 62.100 -0.112 0.000 1.146 16 T CB -0.108 68.715 68.868 -0.074 0.000 0.865 16 T HN 0.189 nan 8.240 nan 0.000 0.435 17 M N 1.137 120.711 119.600 -0.043 0.000 2.108 17 M HA -0.024 4.432 4.480 -0.041 0.000 0.261 17 M C 2.817 178.973 176.300 -0.239 0.000 1.066 17 M CA 1.478 56.746 55.300 -0.053 0.000 1.107 17 M CB -1.368 31.336 32.600 0.173 0.000 1.356 17 M HN 0.335 nan 8.290 nan 0.000 0.406 18 A N -0.185 122.546 122.820 -0.148 0.000 1.930 18 A HA -0.190 4.105 4.320 -0.041 0.000 0.217 18 A C 2.320 179.771 177.584 -0.222 0.000 1.175 18 A CA 1.800 53.720 52.037 -0.195 0.000 0.627 18 A CB -0.727 18.122 19.000 -0.252 0.000 0.815 18 A HN 0.503 nan 8.150 nan 0.000 0.443 19 R N -0.274 120.105 120.500 -0.201 0.000 2.081 19 R HA -0.103 4.212 4.340 -0.041 0.000 0.235 19 R C 2.248 178.467 176.300 -0.135 0.000 1.131 19 R CA 1.529 57.545 56.100 -0.140 0.000 0.960 19 R CB -0.415 29.817 30.300 -0.113 0.000 0.856 19 R HN 0.416 nan 8.270 nan 0.000 0.436 20 A N 0.338 123.064 122.820 -0.156 0.000 1.902 20 A HA -0.088 4.208 4.320 -0.041 0.000 0.217 20 A C 2.278 179.756 177.584 -0.177 0.000 1.181 20 A CA 1.545 53.498 52.037 -0.142 0.000 0.623 20 A CB -0.599 18.323 19.000 -0.129 0.000 0.818 20 A HN 0.223 nan 8.150 nan 0.000 0.443 21 V N 0.073 119.812 119.914 -0.293 0.000 2.252 21 V HA -0.324 3.771 4.120 -0.041 0.000 0.249 21 V C 3.084 179.072 176.094 -0.178 0.000 1.056 21 V CA 2.181 64.294 62.300 -0.311 0.000 1.022 21 V CB -1.385 30.089 31.823 -0.581 0.000 0.641 21 V HN 0.629 nan 8.190 nan 0.000 0.445 22 A N -0.788 121.943 122.820 -0.147 0.000 1.908 22 A HA -0.297 3.998 4.320 -0.041 0.000 0.218 22 A C 2.199 179.742 177.584 -0.068 0.000 1.181 22 A CA 2.183 54.168 52.037 -0.087 0.000 0.627 22 A CB -0.545 18.415 19.000 -0.067 0.000 0.818 22 A HN 0.648 nan 8.150 nan 0.000 0.445 23 E N -0.975 119.181 120.200 -0.073 0.000 2.051 23 E HA -0.118 4.207 4.350 -0.041 0.000 0.192 23 E C 2.212 178.785 176.600 -0.045 0.000 0.991 23 E CA 0.811 57.180 56.400 -0.051 0.000 0.799 23 E CB -0.376 29.294 29.700 -0.050 0.000 0.748 23 E HN 0.614 nan 8.360 nan 0.000 0.449 24 G N 0.983 109.749 108.800 -0.057 0.000 2.421 24 G HA2 -0.280 3.655 3.960 -0.041 0.000 0.216 24 G HA3 -0.280 3.655 3.960 -0.041 0.000 0.216 24 G C 1.670 176.542 174.900 -0.046 0.000 1.171 24 G CA 0.944 46.017 45.100 -0.045 0.000 0.775 24 G HN 0.360 nan 8.290 nan 0.000 0.543 25 A N 0.719 123.503 122.820 -0.060 0.000 1.933 25 A HA 0.013 4.308 4.320 -0.041 0.000 0.218 25 A C 2.626 180.190 177.584 -0.033 0.000 1.175 25 A CA 2.187 54.193 52.037 -0.052 0.000 0.628 25 A CB -0.562 18.405 19.000 -0.056 0.000 0.814 25 A HN 0.303 nan 8.150 nan 0.000 0.444 26 S N -0.309 115.374 115.700 -0.029 0.000 2.507 26 S HA -0.079 4.366 4.470 -0.041 0.000 0.235 26 S C 1.633 176.226 174.600 -0.012 0.000 0.988 26 S CA 1.149 59.339 58.200 -0.017 0.000 0.944 26 S CB -0.157 63.032 63.200 -0.017 0.000 0.762 26 S HN 0.629 nan 8.310 nan 0.000 0.526 27 K N 0.941 121.333 120.400 -0.013 0.000 2.365 27 K HA 0.043 4.338 4.320 -0.041 0.000 0.199 27 K C 0.057 176.656 176.600 -0.002 0.000 1.045 27 K CA 0.454 56.739 56.287 -0.004 0.000 0.962 27 K CB 0.030 32.531 32.500 0.001 0.000 0.759 27 K HN 0.163 nan 8.250 nan 0.000 0.469 28 V N 3.439 123.349 119.914 -0.007 0.000 2.408 28 V HA 0.010 4.105 4.120 -0.041 0.000 0.267 28 V C -0.203 175.888 176.094 -0.004 0.000 1.047 28 V CA -0.596 61.701 62.300 -0.005 0.000 0.937 28 V CB 0.844 32.659 31.823 -0.013 0.000 0.999 28 V HN 0.153 nan 8.190 nan 0.000 0.472 29 D N 4.619 125.019 120.400 -0.000 0.000 2.472 29 D HA 0.350 4.965 4.640 -0.041 0.000 0.248 29 D C 1.084 177.383 176.300 -0.002 0.000 1.174 29 D CA 1.566 55.566 54.000 -0.000 0.000 0.883 29 D CB 1.352 42.153 40.800 0.002 0.000 1.149 29 D HN 0.900 nan 8.370 nan 0.000 0.488 30 G N 1.627 110.425 108.800 -0.002 0.000 2.699 30 G HA2 -0.116 3.819 3.960 -0.041 0.000 0.198 30 G HA3 -0.116 3.819 3.960 -0.041 0.000 0.198 30 G C 0.296 175.195 174.900 -0.003 0.000 1.033 30 G CA -0.001 45.097 45.100 -0.003 0.000 0.728 30 G HN 0.795 nan 8.290 nan 0.000 0.484 31 A N 1.055 123.873 122.820 -0.003 0.000 2.309 31 A HA 0.643 4.938 4.320 -0.041 0.000 0.290 31 A C 0.047 177.636 177.584 0.008 0.000 1.206 31 A CA 0.020 52.058 52.037 0.001 0.000 0.850 31 A CB 0.192 19.187 19.000 -0.007 0.000 1.118 31 A HN 0.359 nan 8.150 nan 0.000 0.523 32 E N 2.021 122.233 120.200 0.019 0.000 2.014 32 E HA 0.321 4.647 4.350 -0.041 0.000 0.275 32 E C -0.720 175.914 176.600 0.057 0.000 0.997 32 E CA -0.338 56.080 56.400 0.029 0.000 0.804 32 E CB 1.588 31.302 29.700 0.024 0.000 1.090 32 E HN 0.473 nan 8.360 nan 0.000 0.401 33 V N 3.744 123.682 119.914 0.040 0.000 2.472 33 V HA 0.573 4.668 4.120 -0.041 0.000 0.290 33 V C -0.764 175.356 176.094 0.044 0.000 1.037 33 V CA -0.468 61.855 62.300 0.038 0.000 0.908 33 V CB 1.701 33.525 31.823 0.001 0.000 0.985 33 V HN 0.372 nan 8.190 nan 0.000 0.454 34 V N 6.537 126.478 119.914 0.044 0.000 2.841 34 V HA 0.683 4.778 4.120 -0.041 0.000 0.310 34 V C -0.833 175.250 176.094 -0.019 0.000 1.090 34 V CA -0.311 62.011 62.300 0.036 0.000 0.930 34 V CB 2.511 34.397 31.823 0.105 0.000 1.014 34 V HN 0.881 nan 8.190 nan 0.000 0.425 35 V N 6.854 126.773 119.914 0.008 0.000 2.435 35 V HA 0.646 4.742 4.120 -0.041 0.000 0.290 35 V C -0.027 176.091 176.094 0.040 0.000 1.030 35 V CA -0.618 61.706 62.300 0.040 0.000 0.881 35 V CB 1.476 33.347 31.823 0.081 0.000 0.983 35 V HN 0.915 nan 8.190 nan 0.000 0.445 36 K N 3.736 124.137 120.400 0.002 0.000 2.509 36 K HA 0.672 4.967 4.320 -0.041 0.000 0.266 36 K C -0.921 175.519 176.600 -0.267 0.000 0.987 36 K CA -1.063 55.170 56.287 -0.089 0.000 0.868 36 K CB 3.407 35.833 32.500 -0.123 0.000 1.421 36 K HN 0.813 nan 8.250 nan 0.000 0.444 37 R N -0.848 119.403 120.500 -0.414 0.000 2.787 37 R HA 0.570 4.885 4.340 -0.041 0.000 0.271 37 R C -0.074 175.927 176.300 -0.499 0.000 0.993 37 R CA -0.879 54.789 56.100 -0.719 0.000 0.993 37 R CB 0.964 30.749 30.300 -0.858 0.000 1.155 37 R HN 0.366 nan 8.270 nan 0.000 0.486 38 V N -1.462 118.145 119.914 -0.512 0.000 2.834 38 V HA 0.412 4.508 4.120 -0.041 0.000 0.301 38 V C -2.270 173.727 176.094 -0.162 0.000 1.066 38 V CA -2.268 59.766 62.300 -0.445 0.000 1.052 38 V CB 0.291 31.817 31.823 -0.496 0.000 1.021 38 V HN 0.709 nan 8.190 nan 0.000 0.480 39 P HA 0.163 nan 4.420 nan 0.000 0.266 39 P C -0.486 176.819 177.300 0.008 0.000 1.195 39 P CA 0.184 63.275 63.100 -0.014 0.000 0.768 39 P CB 0.349 32.072 31.700 0.038 0.000 0.838 40 E N 1.388 121.578 120.200 -0.017 0.000 2.344 40 E HA 0.091 4.416 4.350 -0.041 0.000 0.270 40 E C 0.477 177.067 176.600 -0.016 0.000 1.021 40 E CA 0.453 56.860 56.400 0.011 0.000 0.887 40 E CB 0.142 29.754 29.700 -0.147 0.000 0.997 40 E HN 0.263 nan 8.360 nan 0.000 0.429 41 T N 4.235 118.788 114.554 -0.001 0.000 3.044 41 T HA 0.091 4.416 4.350 -0.041 0.000 0.255 41 T C 0.610 175.317 174.700 0.011 0.000 1.073 41 T CA 0.382 62.476 62.100 -0.009 0.000 1.125 41 T CB -0.123 68.722 68.868 -0.038 0.000 0.908 41 T HN 0.656 nan 8.240 nan 0.000 0.480 42 M N 1.836 121.465 119.600 0.048 0.000 2.211 42 M HA 0.468 4.924 4.480 -0.041 0.000 0.356 42 M C -2.869 173.469 176.300 0.062 0.000 1.216 42 M CA -2.053 53.292 55.300 0.075 0.000 1.134 42 M CB 0.328 33.006 32.600 0.129 0.000 1.564 42 M HN -0.286 nan 8.290 nan 0.000 0.463 43 P HA 0.184 nan 4.420 nan 0.000 0.268 43 P C -2.148 175.191 177.300 0.065 0.000 1.204 43 P CA -0.867 62.255 63.100 0.036 0.000 0.768 43 P CB -0.149 31.572 31.700 0.034 0.000 0.842 44 P HA -0.264 nan 4.420 nan 0.000 0.219 44 P C 1.513 178.889 177.300 0.127 0.000 1.149 44 P CA 1.470 64.605 63.100 0.058 0.000 0.835 44 P CB -0.008 31.698 31.700 0.009 0.000 0.778 45 Q N -0.879 118.976 119.800 0.092 0.000 2.046 45 Q HA -0.119 4.196 4.340 -0.041 0.000 0.200 45 Q C 1.960 178.019 176.000 0.099 0.000 0.975 45 Q CA 1.227 57.080 55.803 0.083 0.000 0.836 45 Q CB -0.418 28.354 28.738 0.056 0.000 0.896 45 Q HN 0.237 nan 8.270 nan 0.000 0.428 46 L N -0.672 120.617 121.223 0.111 0.000 2.209 46 L HA -0.047 4.268 4.340 -0.041 0.000 0.207 46 L C 2.142 179.089 176.870 0.128 0.000 1.094 46 L CA 0.287 55.188 54.840 0.102 0.000 0.790 46 L CB -0.353 41.758 42.059 0.087 0.000 0.932 46 L HN 0.238 nan 8.230 nan 0.000 0.447 47 F N 1.231 121.193 119.950 0.019 0.000 2.069 47 F HA -0.286 4.216 4.527 -0.043 0.000 0.298 47 F C 2.712 178.524 175.800 0.021 0.000 1.113 47 F CA 1.996 60.001 58.000 0.009 0.000 1.214 47 F CB -0.081 38.917 39.000 -0.002 0.000 0.978 47 F HN 0.062 nan 8.300 nan 0.000 0.474 48 E N 0.614 120.936 120.200 0.203 0.000 2.150 48 E HA -0.244 4.081 4.350 -0.041 0.000 0.193 48 E C 2.250 178.871 176.600 0.036 0.000 0.985 48 E CA 0.975 57.438 56.400 0.105 0.000 0.814 48 E CB -0.249 29.533 29.700 0.138 0.000 0.752 48 E HN 0.466 nan 8.360 nan 0.000 0.466 49 K N 0.197 120.624 120.400 0.044 0.000 2.057 49 K HA -0.096 4.199 4.320 -0.041 0.000 0.207 49 K C 1.816 178.426 176.600 0.018 0.000 1.049 49 K CA 1.297 57.604 56.287 0.032 0.000 0.931 49 K CB -0.147 32.377 32.500 0.040 0.000 0.714 49 K HN 0.068 nan 8.250 nan 0.000 0.440 50 A N 0.001 122.821 122.820 -0.000 0.000 2.235 50 A HA 0.172 4.467 4.320 -0.041 0.000 0.208 50 A C 1.155 178.786 177.584 0.078 0.000 1.172 50 A CA 0.889 52.941 52.037 0.025 0.000 0.786 50 A CB -0.358 18.653 19.000 0.018 0.000 0.804 50 A HN 0.599 nan 8.150 nan 0.000 0.479 51 G N -1.620 107.186 108.800 0.009 0.000 2.132 51 G HA2 0.004 3.940 3.960 -0.041 0.000 0.228 51 G HA3 0.004 3.940 3.960 -0.041 0.000 0.228 51 G C 0.637 175.561 174.900 0.041 0.000 1.000 51 G CA 0.193 45.331 45.100 0.063 0.000 0.693 51 G HN 1.341 nan 8.290 nan 0.000 0.515 52 G N -0.498 108.039 108.800 -0.438 0.000 2.594 52 G HA2 0.447 4.382 3.960 -0.041 0.000 0.243 52 G HA3 0.447 4.382 3.960 -0.041 0.000 0.243 52 G C 0.115 174.826 174.900 -0.316 0.000 1.229 52 G CA 0.156 44.621 45.100 -1.059 0.000 0.843 52 G HN 0.515 nan 8.290 nan 0.000 0.578 53 K N 0.939 121.287 120.400 -0.086 0.000 2.253 53 K HA 0.246 4.541 4.320 -0.041 0.000 0.277 53 K C -0.020 176.775 176.600 0.326 0.000 1.053 53 K CA -0.358 56.016 56.287 0.144 0.000 0.892 53 K CB 0.433 32.977 32.500 0.072 0.000 1.102 53 K HN 0.384 nan 8.250 nan 0.000 0.469 54 T N 4.696 119.419 114.554 0.283 0.000 2.867 54 T HA 0.007 4.333 4.350 -0.041 0.000 0.297 54 T C -0.179 174.548 174.700 0.045 0.000 0.989 54 T CA -0.080 62.100 62.100 0.134 0.000 1.159 54 T CB 0.529 69.440 68.868 0.072 0.000 0.928 54 T HN 0.437 nan 8.240 nan 0.000 0.538 55 Q N 2.498 122.280 119.800 -0.029 0.000 2.243 55 Q HA 0.284 4.599 4.340 -0.041 0.000 0.252 55 Q C 0.983 176.966 176.000 -0.029 0.000 0.909 55 Q CA -0.117 55.678 55.803 -0.012 0.000 0.922 55 Q CB 1.561 30.269 28.738 -0.050 0.000 1.215 55 Q HN 0.641 nan 8.270 nan 0.000 0.427 56 T N -0.080 114.481 114.554 0.012 0.000 3.023 56 T HA 0.157 4.482 4.350 -0.041 0.000 0.249 56 T C 0.677 175.381 174.700 0.008 0.000 1.050 56 T CA 0.396 62.499 62.100 0.006 0.000 1.088 56 T CB 0.330 69.209 68.868 0.019 0.000 0.946 56 T HN 0.679 nan 8.240 nan 0.000 0.480 57 A N 3.389 126.230 122.820 0.036 0.000 2.520 57 A HA 0.398 4.693 4.320 -0.041 0.000 0.235 57 A C -2.200 175.372 177.584 -0.019 0.000 1.065 57 A CA -1.028 51.032 52.037 0.039 0.000 0.764 57 A CB -0.311 18.764 19.000 0.125 0.000 1.002 57 A HN 0.139 nan 8.150 nan 0.000 0.502 58 P HA 0.140 nan 4.420 nan 0.000 0.266 58 P C -0.498 176.767 177.300 -0.058 0.000 1.195 58 P CA 0.022 63.108 63.100 -0.023 0.000 0.768 58 P CB 0.341 32.041 31.700 -0.001 0.000 0.838 59 V N 2.866 122.750 119.914 -0.051 0.000 2.461 59 V HA 0.343 4.438 4.120 -0.041 0.000 0.275 59 V C 0.916 176.998 176.094 -0.021 0.000 1.047 59 V CA -0.335 61.926 62.300 -0.066 0.000 0.955 59 V CB 0.540 32.338 31.823 -0.041 0.000 0.988 59 V HN 0.704 nan 8.190 nan 0.000 0.471 60 A N 4.347 127.140 122.820 -0.045 0.000 2.322 60 A HA 0.671 4.967 4.320 -0.041 0.000 0.269 60 A C 0.593 178.316 177.584 0.231 0.000 1.094 60 A CA -0.145 51.923 52.037 0.051 0.000 0.807 60 A CB 0.473 19.453 19.000 -0.034 0.000 1.047 60 A HN 0.941 nan 8.150 nan 0.000 0.487 61 T N -0.432 114.262 114.554 0.233 0.000 2.918 61 T HA 0.507 4.833 4.350 -0.041 0.000 0.283 61 T C -2.155 172.692 174.700 0.245 0.000 1.001 61 T CA -1.645 60.593 62.100 0.230 0.000 1.041 61 T CB 1.201 70.135 68.868 0.109 0.000 1.028 61 T HN 0.292 nan 8.240 nan 0.000 0.511 62 P HA -0.070 nan 4.420 nan 0.000 0.217 62 P C 1.444 178.720 177.300 -0.040 0.000 1.150 62 P CA 0.958 63.858 63.100 -0.333 0.000 0.832 62 P CB 0.043 31.432 31.700 -0.519 0.000 0.787 63 Q N 0.040 119.843 119.800 0.006 0.000 2.167 63 Q HA -0.174 4.141 4.340 -0.041 0.000 0.202 63 Q C 1.967 178.019 176.000 0.087 0.000 0.970 63 Q CA 1.436 57.264 55.803 0.043 0.000 0.855 63 Q CB -0.943 27.814 28.738 0.032 0.000 0.911 63 Q HN 0.541 nan 8.270 nan 0.000 0.438 64 E N 0.369 120.647 120.200 0.129 0.000 2.418 64 E HA -0.115 4.210 4.350 -0.041 0.000 0.197 64 E C 1.407 178.174 176.600 0.278 0.000 1.026 64 E CA 0.317 56.822 56.400 0.174 0.000 0.862 64 E CB -0.305 29.518 29.700 0.206 0.000 0.799 64 E HN 0.317 nan 8.360 nan 0.000 0.518 65 L N 0.858 122.227 121.223 0.244 0.000 2.129 65 L HA -0.205 4.110 4.340 -0.041 0.000 0.212 65 L C 2.663 179.694 176.870 0.267 0.000 1.087 65 L CA 1.303 56.297 54.840 0.257 0.000 0.757 65 L CB -0.687 41.471 42.059 0.166 0.000 0.896 65 L HN 0.320 nan 8.230 nan 0.000 0.434 66 A N -0.411 122.506 122.820 0.163 0.000 2.015 66 A HA -0.243 4.053 4.320 -0.041 0.000 0.219 66 A C 1.946 179.563 177.584 0.055 0.000 1.163 66 A CA 1.726 53.825 52.037 0.103 0.000 0.646 66 A CB -0.449 18.595 19.000 0.073 0.000 0.806 66 A HN 0.359 nan 8.150 nan 0.000 0.448 67 D N -1.696 118.703 120.400 -0.002 0.000 2.310 67 D HA -0.038 4.578 4.640 -0.041 0.000 0.212 67 D C -0.071 176.020 176.300 -0.348 0.000 0.965 67 D CA 0.553 54.422 54.000 -0.219 0.000 0.879 67 D CB -0.123 40.464 40.800 -0.354 0.000 0.921 67 D HN 0.516 nan 8.370 nan 0.000 0.510 68 Y N 0.120 120.421 120.300 0.002 0.000 2.376 68 Y HA 0.240 4.766 4.550 -0.040 0.000 0.325 68 Y C 1.553 177.449 175.900 -0.007 0.000 1.199 68 Y CA -0.704 57.390 58.100 -0.010 0.000 1.206 68 Y CB 1.076 39.519 38.460 -0.028 0.000 1.229 68 Y HN -0.212 nan 8.280 nan 0.000 0.480 69 D N 0.891 121.371 120.400 0.133 0.000 2.240 69 D HA 0.170 4.786 4.640 -0.041 0.000 0.206 69 D C 0.023 176.359 176.300 0.059 0.000 0.963 69 D CA 0.734 54.775 54.000 0.069 0.000 0.863 69 D CB 0.452 41.272 40.800 0.034 0.000 0.973 69 D HN 0.485 nan 8.370 nan 0.000 0.501 70 A N 0.535 123.397 122.820 0.070 0.000 2.486 70 A HA 0.652 4.947 4.320 -0.041 0.000 0.300 70 A C -1.120 176.450 177.584 -0.023 0.000 1.048 70 A CA -0.556 51.492 52.037 0.019 0.000 0.696 70 A CB 1.513 20.504 19.000 -0.016 0.000 1.278 70 A HN 0.009 nan 8.150 nan 0.000 0.405 71 I N 2.514 123.042 120.570 -0.069 0.000 2.418 71 I HA 0.390 4.535 4.170 -0.041 0.000 0.287 71 I C -0.866 175.103 176.117 -0.246 0.000 1.008 71 I CA -0.284 60.843 61.300 -0.288 0.000 1.104 71 I CB 1.802 39.496 38.000 -0.510 0.000 1.264 71 I HN 0.487 nan 8.210 nan 0.000 0.438 72 I N 6.213 126.652 120.570 -0.218 0.000 2.328 72 I HA 0.337 4.482 4.170 -0.041 0.000 0.287 72 I C -0.742 175.408 176.117 0.054 0.000 1.012 72 I CA -0.362 60.968 61.300 0.051 0.000 1.195 72 I CB 0.506 38.600 38.000 0.157 0.000 1.350 72 I HN 0.337 nan 8.210 nan 0.000 0.464 73 F N 3.834 123.865 119.950 0.134 0.000 2.404 73 F HA 0.578 5.087 4.527 -0.031 0.000 0.345 73 F C 1.073 176.637 175.800 -0.394 0.000 1.110 73 F CA -0.512 57.469 58.000 -0.032 0.000 1.130 73 F CB 1.485 40.478 39.000 -0.011 0.000 1.129 73 F HN 0.414 nan 8.300 nan 0.000 0.500 74 G N 1.355 109.851 108.800 -0.507 0.000 2.470 74 G HA2 0.636 4.571 3.960 -0.041 0.000 0.320 74 G HA3 0.636 4.571 3.960 -0.041 0.000 0.320 74 G C -1.253 173.444 174.900 -0.337 0.000 1.245 74 G CA -0.647 43.753 45.100 -1.167 0.000 0.935 74 G HN 0.584 nan 8.290 nan 0.000 0.476 75 T N 2.015 116.429 114.554 -0.234 0.000 2.933 75 T HA 0.650 4.975 4.350 -0.041 0.000 0.305 75 T C -3.000 171.705 174.700 0.008 0.000 1.092 75 T CA -1.577 60.513 62.100 -0.016 0.000 1.008 75 T CB 2.677 71.545 68.868 -0.001 0.000 1.102 75 T HN 0.319 nan 8.240 nan 0.000 0.469 76 P HA 0.188 nan 4.420 nan 0.000 0.271 76 P C 0.135 177.446 177.300 0.019 0.000 1.233 76 P CA -0.170 62.971 63.100 0.069 0.000 0.789 76 P CB 0.150 31.925 31.700 0.125 0.000 0.951 77 T N 1.645 116.191 114.554 -0.013 0.000 2.780 77 T HA 0.277 4.602 4.350 -0.041 0.000 0.294 77 T C 0.026 174.669 174.700 -0.095 0.000 0.949 77 T CA -0.657 61.418 62.100 -0.043 0.000 1.074 77 T CB -0.323 68.524 68.868 -0.036 0.000 0.910 77 T HN 0.137 nan 8.240 nan 0.000 0.501 78 R N 4.425 124.861 120.500 -0.105 0.000 2.363 78 R HA 0.246 4.561 4.340 -0.041 0.000 0.297 78 R C -0.460 175.779 176.300 -0.103 0.000 1.208 78 R CA -0.853 55.120 56.100 -0.212 0.000 1.121 78 R CB -0.510 29.715 30.300 -0.124 0.000 1.124 78 R HN 0.833 nan 8.270 nan 0.000 0.561 79 F N 1.265 121.212 119.950 -0.005 0.000 3.027 79 F HA -0.265 4.232 4.527 -0.050 0.000 0.276 79 F C 1.350 177.136 175.800 -0.023 0.000 0.967 79 F CA 1.333 59.326 58.000 -0.013 0.000 0.929 79 F CB -1.969 37.024 39.000 -0.012 0.000 0.873 79 F HN 0.865 nan 8.300 nan 0.000 0.787 80 G N -0.889 107.966 108.800 0.091 0.000 2.148 80 G HA2 -0.324 3.611 3.960 -0.041 0.000 0.254 80 G HA3 -0.324 3.611 3.960 -0.041 0.000 0.254 80 G C 0.101 175.000 174.900 -0.001 0.000 0.981 80 G CA 0.309 45.428 45.100 0.032 0.000 0.670 80 G HN 0.625 nan 8.290 nan 0.000 0.528 81 N N -0.526 118.177 118.700 0.005 0.000 2.469 81 N HA 0.733 5.449 4.740 -0.041 0.000 0.286 81 N C 0.767 176.256 175.510 -0.035 0.000 1.275 81 N CA -0.434 52.604 53.050 -0.020 0.000 0.790 81 N CB 0.810 39.296 38.487 -0.001 0.000 1.446 81 N HN 0.496 nan 8.380 nan 0.000 0.501 82 M N -0.591 118.981 119.600 -0.047 0.000 2.184 82 M HA 0.275 4.731 4.480 -0.041 0.000 0.296 82 M C 0.415 176.687 176.300 -0.046 0.000 1.165 82 M CA -0.207 55.067 55.300 -0.044 0.000 1.175 82 M CB 0.153 32.722 32.600 -0.051 0.000 1.392 82 M HN 0.487 nan 8.290 nan 0.000 0.457 83 S N 0.584 116.250 115.700 -0.056 0.000 2.603 83 S HA 0.366 4.811 4.470 -0.041 0.000 0.268 83 S C 1.135 175.641 174.600 -0.157 0.000 1.317 83 S CA -0.457 57.671 58.200 -0.121 0.000 1.012 83 S CB 0.922 63.993 63.200 -0.215 0.000 0.926 83 S HN 0.902 nan 8.310 nan 0.000 0.539 84 G N 0.892 109.596 108.800 -0.159 0.000 2.450 84 G HA2 -0.193 3.743 3.960 -0.041 0.000 0.220 84 G HA3 -0.193 3.743 3.960 -0.041 0.000 0.220 84 G C 1.221 176.015 174.900 -0.176 0.000 1.130 84 G CA 0.862 45.883 45.100 -0.130 0.000 0.760 84 G HN 0.725 nan 8.290 nan 0.000 0.557 85 Q N -0.794 118.794 119.800 -0.352 0.000 2.079 85 Q HA 0.044 4.360 4.340 -0.041 0.000 0.200 85 Q C 2.382 178.267 176.000 -0.191 0.000 0.974 85 Q CA 1.421 56.999 55.803 -0.375 0.000 0.840 85 Q CB -0.352 27.860 28.738 -0.876 0.000 0.898 85 Q HN 0.480 nan 8.270 nan 0.000 0.430 86 M N -0.056 119.428 119.600 -0.193 0.000 2.200 86 M HA -0.043 4.412 4.480 -0.041 0.000 0.265 86 M C 1.832 178.161 176.300 0.049 0.000 1.066 86 M CA 1.487 56.776 55.300 -0.019 0.000 1.127 86 M CB 0.004 32.601 32.600 -0.004 0.000 1.379 86 M HN -0.036 nan 8.290 nan 0.000 0.420 87 R N -0.738 119.751 120.500 -0.019 0.000 2.090 87 R HA -0.016 4.299 4.340 -0.041 0.000 0.228 87 R C 1.755 178.060 176.300 0.007 0.000 1.110 87 R CA 2.186 58.279 56.100 -0.012 0.000 0.973 87 R CB -1.039 29.235 30.300 -0.043 0.000 0.869 87 R HN 0.430 nan 8.270 nan 0.000 0.440 88 T N 0.513 115.071 114.554 0.006 0.000 2.674 88 T HA -0.136 4.189 4.350 -0.041 0.000 0.265 88 T C 1.407 176.143 174.700 0.060 0.000 1.039 88 T CA 1.598 63.707 62.100 0.015 0.000 1.150 88 T CB -0.494 68.374 68.868 0.000 0.000 0.864 88 T HN 0.264 nan 8.240 nan 0.000 0.427 89 F N 1.737 121.665 119.950 -0.036 0.000 2.069 89 F HA -0.071 4.429 4.527 -0.044 0.000 0.298 89 F C 1.988 177.799 175.800 0.018 0.000 1.113 89 F CA 1.286 59.283 58.000 -0.006 0.000 1.214 89 F CB -0.473 38.528 39.000 0.002 0.000 0.978 89 F HN 0.023 nan 8.300 nan 0.000 0.474 90 L N 0.002 121.355 121.223 0.216 0.000 2.187 90 L HA -0.234 4.081 4.340 -0.041 0.000 0.213 90 L C 1.574 178.441 176.870 -0.004 0.000 1.100 90 L CA 1.255 56.157 54.840 0.103 0.000 0.765 90 L CB -0.771 41.360 42.059 0.120 0.000 0.904 90 L HN 0.120 nan 8.230 nan 0.000 0.437 91 D N -0.450 119.929 120.400 -0.035 0.000 2.348 91 D HA -0.116 4.499 4.640 -0.041 0.000 0.216 91 D C 1.639 177.893 176.300 -0.077 0.000 0.970 91 D CA 0.782 54.746 54.000 -0.061 0.000 0.889 91 D CB 0.090 40.855 40.800 -0.058 0.000 0.912 91 D HN 0.387 nan 8.370 nan 0.000 0.524 92 Q N -0.805 118.918 119.800 -0.129 0.000 2.204 92 Q HA 0.083 4.398 4.340 -0.041 0.000 0.209 92 Q C 0.786 176.703 176.000 -0.137 0.000 0.861 92 Q CA 0.176 55.890 55.803 -0.150 0.000 0.971 92 Q CB 0.548 29.154 28.738 -0.221 0.000 1.095 92 Q HN 0.186 nan 8.270 nan 0.000 0.486 93 T N -4.723 109.797 114.554 -0.056 0.000 3.134 93 T HA 0.171 4.497 4.350 -0.041 0.000 0.260 93 T C 1.582 176.418 174.700 0.226 0.000 1.027 93 T CA 0.254 62.396 62.100 0.070 0.000 0.913 93 T CB 0.562 69.492 68.868 0.103 0.000 1.046 93 T HN 0.227 nan 8.240 nan 0.000 0.553 94 G N 1.760 110.631 108.800 0.119 0.000 2.442 94 G HA2 -0.009 3.926 3.960 -0.041 0.000 0.219 94 G HA3 -0.009 3.926 3.960 -0.041 0.000 0.219 94 G C 1.490 176.541 174.900 0.252 0.000 1.141 94 G CA 0.565 45.753 45.100 0.147 0.000 0.763 94 G HN 0.612 nan 8.290 nan 0.000 0.554 95 G N 0.705 109.604 108.800 0.165 0.000 2.402 95 G HA2 -0.108 3.827 3.960 -0.041 0.000 0.216 95 G HA3 -0.108 3.827 3.960 -0.041 0.000 0.216 95 G C 1.763 176.763 174.900 0.167 0.000 1.162 95 G CA 0.568 45.754 45.100 0.143 0.000 0.777 95 G HN 0.399 nan 8.290 nan 0.000 0.539 96 L N -1.048 120.297 121.223 0.202 0.000 2.046 96 L HA -0.065 4.251 4.340 -0.041 0.000 0.208 96 L C 2.615 179.678 176.870 0.320 0.000 1.077 96 L CA 1.506 56.485 54.840 0.230 0.000 0.747 96 L CB -0.456 41.741 42.059 0.230 0.000 0.896 96 L HN 0.511 nan 8.230 nan 0.000 0.432 97 W N 1.103 122.543 121.300 0.233 0.000 2.355 97 W HA -0.246 4.390 4.660 -0.039 0.000 0.309 97 W C 2.544 179.093 176.519 0.052 0.000 1.206 97 W CA 1.945 59.335 57.345 0.074 0.000 1.284 97 W CB -0.218 29.133 29.460 -0.183 0.000 1.145 97 W HN 0.095 nan 8.180 nan 0.000 0.502 98 A N 0.171 123.038 122.820 0.078 0.000 1.940 98 A HA -0.247 4.049 4.320 -0.041 0.000 0.219 98 A C 2.105 179.559 177.584 -0.216 0.000 1.176 98 A CA 2.716 54.632 52.037 -0.202 0.000 0.631 98 A CB -1.477 17.583 19.000 0.101 0.000 0.814 98 A HN 0.455 nan 8.150 nan 0.000 0.446 99 S N -1.818 113.838 115.700 -0.074 0.000 2.496 99 S HA 0.335 4.780 4.470 -0.041 0.000 0.224 99 S C 1.456 176.011 174.600 -0.075 0.000 0.996 99 S CA 1.164 59.329 58.200 -0.057 0.000 0.927 99 S CB -0.474 62.729 63.200 0.005 0.000 0.774 99 S HN 2.002 nan 8.310 nan 0.000 0.524 100 G N 0.862 109.612 108.800 -0.084 0.000 2.176 100 G HA2 -0.177 3.758 3.960 -0.041 0.000 0.252 100 G HA3 -0.177 3.758 3.960 -0.041 0.000 0.252 100 G C 0.877 175.840 174.900 0.106 0.000 1.024 100 G CA 0.275 45.365 45.100 -0.017 0.000 0.755 100 G HN 1.138 nan 8.290 nan 0.000 0.507 101 A N -0.477 122.417 122.820 0.124 0.000 1.902 101 A HA 0.184 4.480 4.320 -0.041 0.000 0.217 101 A C 2.275 179.950 177.584 0.151 0.000 1.181 101 A CA 1.721 53.829 52.037 0.120 0.000 0.623 101 A CB -0.227 18.838 19.000 0.108 0.000 0.818 101 A HN 0.914 nan 8.150 nan 0.000 0.443 102 L N -1.637 119.707 121.223 0.200 0.000 2.599 102 L HA 0.080 4.395 4.340 -0.041 0.000 0.230 102 L C 0.690 177.663 176.870 0.171 0.000 1.141 102 L CA -0.412 54.531 54.840 0.171 0.000 0.877 102 L CB -0.511 41.624 42.059 0.128 0.000 1.009 102 L HN 0.473 nan 8.230 nan 0.000 0.447 103 Y N 1.175 121.536 120.300 0.101 0.000 2.632 103 Y HA 0.209 4.735 4.550 -0.040 0.000 0.329 103 Y C 1.435 177.367 175.900 0.054 0.000 1.174 103 Y CA 0.912 59.056 58.100 0.073 0.000 1.469 103 Y CB 0.599 39.074 38.460 0.025 0.000 1.242 103 Y HN 0.245 nan 8.280 nan 0.000 0.540 104 G N 3.808 112.301 108.800 -0.512 0.000 2.212 104 G HA2 -0.330 3.606 3.960 -0.041 0.000 0.266 104 G HA3 -0.330 3.606 3.960 -0.041 0.000 0.266 104 G C 0.417 175.267 174.900 -0.083 0.000 0.978 104 G CA 0.315 45.261 45.100 -0.257 0.000 0.632 104 G HN 0.601 nan 8.290 nan 0.000 0.537 105 K N -0.065 120.315 120.400 -0.034 0.000 2.219 105 K HA 0.540 4.835 4.320 -0.041 0.000 0.258 105 K C 0.866 177.462 176.600 -0.006 0.000 1.008 105 K CA -0.426 55.866 56.287 0.008 0.000 0.928 105 K CB 0.553 33.086 32.500 0.054 0.000 0.983 105 K HN 0.230 nan 8.250 nan 0.000 0.484 106 L N 1.818 123.041 121.223 -0.000 0.000 2.349 106 L HA 0.360 4.676 4.340 -0.041 0.000 0.275 106 L C -0.008 176.889 176.870 0.045 0.000 1.115 106 L CA -0.317 54.517 54.840 -0.012 0.000 0.820 106 L CB 1.133 43.164 42.059 -0.046 0.000 1.135 106 L HN 0.675 nan 8.230 nan 0.000 0.445 107 A N 2.534 125.393 122.820 0.066 0.000 2.475 107 A HA 0.818 5.114 4.320 -0.041 0.000 0.301 107 A C -0.785 176.903 177.584 0.173 0.000 1.059 107 A CA -0.431 51.729 52.037 0.205 0.000 0.710 107 A CB 2.131 21.288 19.000 0.261 0.000 1.288 107 A HN 0.527 nan 8.150 nan 0.000 0.408 108 S N -0.059 115.826 115.700 0.308 0.000 2.547 108 S HA 0.674 5.119 4.470 -0.041 0.000 0.270 108 S C -1.721 173.155 174.600 0.459 0.000 1.150 108 S CA -0.324 58.065 58.200 0.316 0.000 0.850 108 S CB 1.543 64.866 63.200 0.204 0.000 1.118 108 S HN 1.266 nan 8.310 nan 0.000 0.461 109 V N 4.294 124.500 119.914 0.487 0.000 2.709 109 V HA 0.759 4.854 4.120 -0.041 0.000 0.308 109 V C -0.958 175.385 176.094 0.415 0.000 1.062 109 V CA -0.717 61.831 62.300 0.413 0.000 0.901 109 V CB 1.328 33.346 31.823 0.326 0.000 1.003 109 V HN 0.790 nan 8.190 nan 0.000 0.425 110 F N 1.510 121.570 119.950 0.183 0.000 2.593 110 F HA 0.948 5.451 4.527 -0.040 0.000 0.320 110 F C -0.202 175.661 175.800 0.106 0.000 1.060 110 F CA -0.964 57.113 58.000 0.127 0.000 0.940 110 F CB 1.925 40.984 39.000 0.099 0.000 1.268 110 F HN 0.435 nan 8.300 nan 0.000 0.475 111 S N 0.052 115.848 115.700 0.160 0.000 2.720 111 S HA 0.885 5.330 4.470 -0.041 0.000 0.287 111 S C -1.334 173.327 174.600 0.101 0.000 1.168 111 S CA -0.253 57.979 58.200 0.053 0.000 0.832 111 S CB 1.570 64.786 63.200 0.027 0.000 1.166 111 S HN 1.227 nan 8.310 nan 0.000 0.493 112 S N 0.337 116.070 115.700 0.056 0.000 2.564 112 S HA 0.857 5.302 4.470 -0.041 0.000 0.274 112 S C -0.907 173.687 174.600 -0.010 0.000 1.124 112 S CA -0.707 57.516 58.200 0.039 0.000 0.869 112 S CB 1.348 64.583 63.200 0.058 0.000 1.105 112 S HN 0.923 nan 8.310 nan 0.000 0.472 113 T N -1.164 113.364 114.554 -0.043 0.000 2.901 113 T HA 0.835 5.160 4.350 -0.041 0.000 0.293 113 T C 0.723 175.358 174.700 -0.109 0.000 1.084 113 T CA -0.389 61.674 62.100 -0.063 0.000 1.008 113 T CB 1.338 70.184 68.868 -0.036 0.000 1.170 113 T HN 0.877 nan 8.240 nan 0.000 0.509 114 G N 0.371 109.110 108.800 -0.102 0.000 2.543 114 G HA2 0.239 4.174 3.960 -0.041 0.000 0.221 114 G HA3 0.239 4.174 3.960 -0.041 0.000 0.221 114 G C 1.207 176.059 174.900 -0.080 0.000 1.902 114 G CA 0.414 45.443 45.100 -0.119 0.000 0.838 114 G HN 0.683 nan 8.290 nan 0.000 0.650 115 T N 0.219 114.739 114.554 -0.056 0.000 2.668 115 T HA 0.376 4.701 4.350 -0.041 0.000 0.262 115 T C 0.920 175.606 174.700 -0.022 0.000 1.045 115 T CA 1.738 63.818 62.100 -0.032 0.000 1.152 115 T CB -0.412 68.447 68.868 -0.014 0.000 0.864 115 T HN 1.211 nan 8.240 nan 0.000 0.419 116 G N -1.385 107.406 108.800 -0.015 0.000 2.329 116 G HA2 0.488 4.423 3.960 -0.041 0.000 0.308 116 G HA3 0.488 4.423 3.960 -0.041 0.000 0.308 116 G C -0.429 174.476 174.900 0.009 0.000 1.587 116 G CA -0.316 44.780 45.100 -0.006 0.000 0.978 116 G HN 0.931 nan 8.290 nan 0.000 0.685 117 G N -1.294 107.514 108.800 0.012 0.000 3.067 117 G HA2 0.569 4.505 3.960 -0.041 0.000 0.686 117 G HA3 0.569 4.505 3.960 -0.041 0.000 0.686 117 G C 1.365 176.279 174.900 0.023 0.000 1.119 117 G CA 1.184 46.298 45.100 0.023 0.000 0.790 117 G HN 3.003 nan 8.290 nan 0.000 0.605 118 G N 1.226 110.039 108.800 0.022 0.000 2.238 118 G HA2 -0.111 3.824 3.960 -0.041 0.000 0.217 118 G HA3 -0.111 3.824 3.960 -0.041 0.000 0.217 118 G C 1.331 176.228 174.900 -0.005 0.000 0.996 118 G CA 1.092 46.201 45.100 0.014 0.000 0.632 118 G HN 2.108 nan 8.290 nan 0.000 0.503 119 Q N 0.874 120.676 119.800 0.003 0.000 2.135 119 Q HA 0.033 4.348 4.340 -0.041 0.000 0.204 119 Q C 1.956 177.954 176.000 -0.003 0.000 0.981 119 Q CA 2.121 57.925 55.803 0.002 0.000 0.856 119 Q CB -0.543 28.207 28.738 0.020 0.000 0.902 119 Q HN 0.663 nan 8.270 nan 0.000 0.425 120 E N 0.499 120.714 120.200 0.025 0.000 2.072 120 E HA -0.161 4.164 4.350 -0.041 0.000 0.191 120 E C 2.249 178.732 176.600 -0.195 0.000 0.985 120 E CA 1.003 57.412 56.400 0.015 0.000 0.801 120 E CB -0.072 29.720 29.700 0.153 0.000 0.750 120 E HN 0.395 nan 8.360 nan 0.000 0.452 121 Q N 0.318 120.041 119.800 -0.128 0.000 2.124 121 Q HA -0.093 4.223 4.340 -0.041 0.000 0.202 121 Q C 2.285 178.187 176.000 -0.163 0.000 0.977 121 Q CA 1.319 57.032 55.803 -0.149 0.000 0.850 121 Q CB -0.635 28.059 28.738 -0.073 0.000 0.901 121 Q HN 0.259 nan 8.270 nan 0.000 0.429 122 T N 1.789 116.271 114.554 -0.121 0.000 2.684 122 T HA -0.090 4.236 4.350 -0.041 0.000 0.267 122 T C 2.060 176.650 174.700 -0.184 0.000 1.036 122 T CA 1.107 63.138 62.100 -0.114 0.000 1.148 122 T CB -0.222 68.604 68.868 -0.070 0.000 0.863 122 T HN 0.193 nan 8.240 nan 0.000 0.436 123 I N 1.580 122.001 120.570 -0.248 0.000 2.163 123 I HA -0.179 3.966 4.170 -0.041 0.000 0.240 123 I C 2.968 178.617 176.117 -0.779 0.000 1.081 123 I CA 1.664 62.727 61.300 -0.395 0.000 1.353 123 I CB -0.787 37.023 38.000 -0.317 0.000 1.054 123 I HN 0.404 nan 8.210 nan 0.000 0.407 124 T N -1.737 112.302 114.554 -0.858 0.000 2.904 124 T HA -0.113 4.213 4.350 -0.041 0.000 0.267 124 T C 1.938 176.441 174.700 -0.329 0.000 1.059 124 T CA 1.204 62.778 62.100 -0.875 0.000 1.137 124 T CB -0.597 67.815 68.868 -0.760 0.000 0.879 124 T HN 0.444 nan 8.240 nan 0.000 0.467 125 S N 1.011 116.567 115.700 -0.240 0.000 2.428 125 S HA -0.081 4.365 4.470 -0.041 0.000 0.230 125 S C 2.062 176.618 174.600 -0.073 0.000 1.014 125 S CA 1.083 59.217 58.200 -0.110 0.000 0.957 125 S CB -1.201 61.943 63.200 -0.093 0.000 0.784 125 S HN 0.539 nan 8.310 nan 0.000 0.499 126 T N 0.993 115.481 114.554 -0.109 0.000 2.777 126 T HA -0.041 4.284 4.350 -0.041 0.000 0.266 126 T C 1.297 176.029 174.700 0.053 0.000 1.040 126 T CA 1.171 63.226 62.100 -0.075 0.000 1.141 126 T CB -0.430 68.376 68.868 -0.102 0.000 0.868 126 T HN 0.498 nan 8.240 nan 0.000 0.444 127 W N 2.009 123.266 121.300 -0.072 0.000 2.305 127 W HA -0.145 4.498 4.660 -0.029 0.000 0.308 127 W C 2.649 179.162 176.519 -0.010 0.000 1.226 127 W CA 0.786 58.109 57.345 -0.037 0.000 1.253 127 W CB -1.850 27.600 29.460 -0.018 0.000 1.146 127 W HN 0.256 nan 8.180 nan 0.000 0.507 128 T N 0.026 114.721 114.554 0.235 0.000 2.597 128 T HA -0.256 4.069 4.350 -0.041 0.000 0.267 128 T C 1.703 176.540 174.700 0.228 0.000 1.053 128 T CA 3.020 65.239 62.100 0.198 0.000 1.165 128 T CB -0.925 68.018 68.868 0.125 0.000 0.863 128 T HN 0.085 nan 8.240 nan 0.000 0.427 129 T N 2.661 117.273 114.554 0.097 0.000 2.699 129 T HA -0.055 4.270 4.350 -0.041 0.000 0.268 129 T C 1.988 176.793 174.700 0.175 0.000 1.036 129 T CA 1.172 63.308 62.100 0.060 0.000 1.147 129 T CB -0.585 68.259 68.868 -0.041 0.000 0.862 129 T HN 0.330 nan 8.240 nan 0.000 0.446 130 L N 0.855 122.141 121.223 0.105 0.000 2.083 130 L HA -0.056 4.259 4.340 -0.041 0.000 0.209 130 L C 3.085 180.059 176.870 0.173 0.000 1.083 130 L CA 1.242 56.155 54.840 0.121 0.000 0.752 130 L CB -0.918 41.166 42.059 0.041 0.000 0.899 130 L HN 0.213 nan 8.230 nan 0.000 0.433 131 A N -0.686 122.224 122.820 0.150 0.000 1.933 131 A HA -0.215 4.080 4.320 -0.041 0.000 0.218 131 A C 2.160 179.808 177.584 0.107 0.000 1.175 131 A CA 1.367 53.459 52.037 0.092 0.000 0.628 131 A CB -0.832 18.209 19.000 0.069 0.000 0.814 131 A HN 0.456 nan 8.150 nan 0.000 0.444 132 H N -1.515 117.619 119.070 0.105 0.000 2.389 132 H HA -0.093 4.433 4.556 -0.051 0.000 0.299 132 H C 1.463 176.939 175.328 0.247 0.000 1.081 132 H CA 1.515 57.641 56.048 0.130 0.000 1.345 132 H CB -0.135 29.607 29.762 -0.033 0.000 1.393 132 H HN 0.597 nan 8.280 nan 0.000 0.520 133 H N -0.160 119.142 119.070 0.387 0.000 2.563 133 H HA -0.010 4.519 4.556 -0.044 0.000 0.272 133 H C 1.385 176.814 175.328 0.168 0.000 1.005 133 H CA 0.843 57.095 56.048 0.339 0.000 1.171 133 H CB 0.169 30.084 29.762 0.256 0.000 1.351 133 H HN 0.614 nan 8.280 nan 0.000 0.602 134 G N 0.900 109.785 108.800 0.142 0.000 2.143 134 G HA2 -0.291 3.644 3.960 -0.041 0.000 0.248 134 G HA3 -0.291 3.644 3.960 -0.041 0.000 0.248 134 G C 0.350 175.020 174.900 -0.383 0.000 0.991 134 G CA 0.264 45.230 45.100 -0.223 0.000 0.689 134 G HN 0.254 nan 8.290 nan 0.000 0.522 135 M N 0.537 120.077 119.600 -0.100 0.000 2.233 135 M HA 0.374 4.829 4.480 -0.041 0.000 0.350 135 M C 0.866 177.094 176.300 -0.120 0.000 1.176 135 M CA -0.320 54.931 55.300 -0.082 0.000 1.150 135 M CB 1.305 33.937 32.600 0.052 0.000 1.530 135 M HN -0.086 nan 8.290 nan 0.000 0.459 136 V N 4.882 124.720 119.914 -0.126 0.000 2.479 136 V HA 0.126 4.221 4.120 -0.041 0.000 0.281 136 V C 0.215 176.231 176.094 -0.132 0.000 1.031 136 V CA 0.102 62.326 62.300 -0.126 0.000 1.038 136 V CB -0.033 31.726 31.823 -0.107 0.000 0.981 136 V HN 0.607 nan 8.190 nan 0.000 0.478 137 I N 5.492 125.938 120.570 -0.207 0.000 2.331 137 I HA 0.319 4.464 4.170 -0.041 0.000 0.292 137 I C -0.305 175.625 176.117 -0.313 0.000 0.998 137 I CA -0.376 60.718 61.300 -0.342 0.000 1.267 137 I CB 1.668 39.289 38.000 -0.631 0.000 1.386 137 I HN 0.287 nan 8.210 nan 0.000 0.476 138 V N 8.542 128.335 119.914 -0.201 0.000 2.304 138 V HA 0.316 4.411 4.120 -0.041 0.000 0.278 138 V C -2.217 173.927 176.094 0.084 0.000 1.018 138 V CA -1.601 60.662 62.300 -0.062 0.000 0.814 138 V CB 0.810 32.583 31.823 -0.083 0.000 1.021 138 V HN 0.568 nan 8.190 nan 0.000 0.440 139 P HA 0.390 nan 4.420 nan 0.000 0.278 139 P C 1.017 178.520 177.300 0.337 0.000 1.258 139 P CA -0.527 62.782 63.100 0.348 0.000 0.811 139 P CB 1.018 32.947 31.700 0.381 0.000 1.063 140 I N -2.783 117.963 120.570 0.294 0.000 3.226 140 I HA 0.232 4.377 4.170 -0.041 0.000 0.277 140 I C 1.118 177.294 176.117 0.098 0.000 1.243 140 I CA 0.345 61.793 61.300 0.248 0.000 1.459 140 I CB -0.994 37.160 38.000 0.257 0.000 1.093 140 I HN 0.502 nan 8.210 nan 0.000 0.453 141 G N 1.965 110.793 108.800 0.047 0.000 2.574 141 G HA2 -0.336 3.599 3.960 -0.041 0.000 0.282 141 G HA3 -0.336 3.599 3.960 -0.041 0.000 0.282 141 G C -0.519 174.239 174.900 -0.237 0.000 1.257 141 G CA 0.492 45.583 45.100 -0.014 0.000 0.956 141 G HN 0.499 nan 8.290 nan 0.000 0.560 142 Y N 1.779 122.047 120.300 -0.054 0.000 2.902 142 Y HA 0.579 5.102 4.550 -0.044 0.000 0.353 142 Y C 1.382 177.197 175.900 -0.142 0.000 1.116 142 Y CA 0.180 58.227 58.100 -0.088 0.000 1.222 142 Y CB 0.420 38.837 38.460 -0.071 0.000 1.302 142 Y HN 0.823 nan 8.280 nan 0.000 0.590 143 A N 1.405 124.122 122.820 -0.172 0.000 2.172 143 A HA 0.416 4.711 4.320 -0.041 0.000 0.215 143 A C 1.742 179.140 177.584 -0.310 0.000 1.610 143 A CA 1.464 53.282 52.037 -0.364 0.000 0.606 143 A CB -0.682 17.784 19.000 -0.889 0.000 1.182 143 A HN 0.570 nan 8.150 nan 0.000 0.499 144 A N -4.246 118.347 122.820 -0.378 0.000 1.773 144 A HA 0.559 4.854 4.320 -0.041 0.000 0.210 144 A C 1.118 178.462 177.584 -0.400 0.000 1.775 144 A CA 1.654 53.287 52.037 -0.674 0.000 1.157 144 A CB 0.262 19.060 19.000 -0.336 0.000 1.119 144 A HN 1.662 nan 8.150 nan 0.000 0.501 145 Q N 0.049 119.739 119.800 -0.183 0.000 3.051 145 Q HA 0.430 4.745 4.340 -0.041 0.000 0.235 145 Q C -0.440 175.524 176.000 -0.061 0.000 0.657 145 Q CA 0.478 56.221 55.803 -0.101 0.000 1.017 145 Q CB -1.115 27.595 28.738 -0.046 0.000 1.508 145 Q HN 0.900 nan 8.270 nan 0.000 0.357 146 E N -0.185 119.978 120.200 -0.061 0.000 2.702 146 E HA 0.225 4.550 4.350 -0.041 0.000 0.225 146 E C 0.245 176.812 176.600 -0.054 0.000 0.942 146 E CA -0.191 56.157 56.400 -0.087 0.000 1.210 146 E CB 0.044 29.692 29.700 -0.087 0.000 1.143 146 E HN 0.583 nan 8.360 nan 0.000 0.544 155 G N 1.343 110.146 108.800 0.004 0.000 3.015 155 G HA2 0.375 4.311 3.960 -0.041 0.000 0.227 155 G HA3 0.375 4.311 3.960 -0.041 0.000 0.227 155 G C 0.837 175.732 174.900 -0.007 0.000 0.885 155 G CA 0.919 46.021 45.100 0.003 0.000 1.812 155 G HN 1.407 nan 8.290 nan 0.000 0.563 156 G N -1.105 107.683 108.800 -0.021 0.000 2.572 156 G HA2 0.488 4.423 3.960 -0.041 0.000 0.261 156 G HA3 0.488 4.423 3.960 -0.041 0.000 0.261 156 G C -0.347 174.484 174.900 -0.116 0.000 1.197 156 G CA 0.095 45.160 45.100 -0.059 0.000 0.870 156 G HN 0.388 nan 8.290 nan 0.000 0.548 157 T N 0.064 114.502 114.554 -0.194 0.000 2.923 157 T HA 0.560 4.885 4.350 -0.041 0.000 0.311 157 T C -1.884 172.521 174.700 -0.491 0.000 1.183 157 T CA -1.264 60.627 62.100 -0.350 0.000 1.020 157 T CB 2.321 71.058 68.868 -0.219 0.000 1.165 157 T HN 0.255 nan 8.240 nan 0.000 0.482 158 P HA 0.025 nan 4.420 nan 0.000 0.233 158 P C 0.717 177.917 177.300 -0.166 0.000 1.167 158 P CA 0.805 63.563 63.100 -0.569 0.000 0.770 158 P CB -0.056 31.340 31.700 -0.507 0.000 0.837 159 Y N 0.325 120.671 120.300 0.077 0.000 2.337 159 Y HA 0.230 4.785 4.550 0.007 0.000 0.293 159 Y C 1.711 177.786 175.900 0.291 0.000 1.123 159 Y CA 0.296 58.522 58.100 0.210 0.000 1.201 159 Y CB -0.165 38.214 38.460 -0.135 0.000 1.011 159 Y HN 0.030 nan 8.280 nan 0.000 0.545 160 G N -1.033 107.925 108.800 0.263 0.000 2.328 160 G HA2 0.484 4.419 3.960 -0.041 0.000 0.295 160 G HA3 0.484 4.419 3.960 -0.041 0.000 0.295 160 G C -1.723 173.286 174.900 0.182 0.000 1.413 160 G CA -0.665 44.596 45.100 0.268 0.000 0.817 160 G HN 0.210 nan 8.290 nan 0.000 0.546 161 A N -0.155 122.789 122.820 0.207 0.000 2.445 161 A HA 0.766 5.061 4.320 -0.041 0.000 0.242 161 A C 0.914 178.605 177.584 0.179 0.000 1.075 161 A CA 1.080 53.208 52.037 0.151 0.000 0.777 161 A CB 0.071 19.133 19.000 0.104 0.000 1.013 161 A HN 2.167 nan 8.150 nan 0.000 0.493 162 T N -1.434 113.187 114.554 0.113 0.000 2.865 162 T HA 0.775 5.100 4.350 -0.041 0.000 0.294 162 T C -0.414 174.334 174.700 0.080 0.000 1.119 162 T CA -0.273 61.890 62.100 0.105 0.000 1.007 162 T CB 1.854 70.760 68.868 0.063 0.000 1.225 162 T HN 1.062 nan 8.240 nan 0.000 0.515 163 T N 0.198 114.796 114.554 0.072 0.000 2.916 163 T HA 0.631 4.957 4.350 -0.041 0.000 0.305 163 T C -1.474 173.234 174.700 0.014 0.000 1.119 163 T CA -0.760 61.371 62.100 0.052 0.000 1.008 163 T CB 0.956 69.874 68.868 0.083 0.000 1.129 163 T HN 0.665 nan 8.240 nan 0.000 0.480 164 I N 3.785 124.353 120.570 -0.004 0.000 2.315 164 I HA 0.483 4.628 4.170 -0.041 0.000 0.291 164 I C 1.203 177.270 176.117 -0.084 0.000 1.006 164 I CA -0.493 60.781 61.300 -0.044 0.000 1.265 164 I CB 1.697 39.681 38.000 -0.027 0.000 1.387 164 I HN 0.841 nan 8.210 nan 0.000 0.475 165 A N 4.808 127.501 122.820 -0.213 0.000 2.147 165 A HA 0.550 4.845 4.320 -0.041 0.000 0.211 165 A C 1.129 178.603 177.584 -0.183 0.000 1.160 165 A CA 0.474 52.283 52.037 -0.380 0.000 0.781 165 A CB -0.426 17.989 19.000 -0.974 0.000 0.842 165 A HN 1.037 nan 8.150 nan 0.000 0.475 166 G N -2.307 106.418 108.800 -0.126 0.000 2.758 166 G HA2 0.157 4.092 3.960 -0.041 0.000 0.686 166 G HA3 0.157 4.092 3.960 -0.041 0.000 0.686 166 G C 0.871 175.714 174.900 -0.095 0.000 1.389 166 G CA -0.316 44.735 45.100 -0.082 0.000 0.845 166 G HN 1.151 nan 8.290 nan 0.000 0.572 167 G N -0.871 107.889 108.800 -0.067 0.000 2.470 167 G HA2 -0.048 3.887 3.960 -0.041 0.000 0.220 167 G HA3 -0.048 3.887 3.960 -0.041 0.000 0.220 167 G C 1.255 176.108 174.900 -0.079 0.000 1.121 167 G CA 1.688 46.749 45.100 -0.065 0.000 0.766 167 G HN 0.830 nan 8.290 nan 0.000 0.553 168 D N 0.343 120.697 120.400 -0.076 0.000 2.213 168 D HA 0.039 4.654 4.640 -0.041 0.000 0.205 168 D C 2.225 178.456 176.300 -0.115 0.000 0.961 168 D CA 1.241 55.192 54.000 -0.081 0.000 0.853 168 D CB -0.216 40.553 40.800 -0.052 0.000 0.967 168 D HN 0.323 nan 8.370 nan 0.000 0.496 169 G N 0.152 108.882 108.800 -0.117 0.000 2.162 169 G HA2 -0.347 3.589 3.960 -0.041 0.000 0.260 169 G HA3 -0.347 3.589 3.960 -0.041 0.000 0.260 169 G C 1.184 176.121 174.900 0.063 0.000 0.976 169 G CA 1.262 46.300 45.100 -0.103 0.000 0.655 169 G HN 0.452 nan 8.290 nan 0.000 0.533 170 S N -0.773 114.941 115.700 0.025 0.000 2.414 170 S HA 0.162 4.608 4.470 -0.041 0.000 0.227 170 S C 1.260 175.919 174.600 0.098 0.000 1.022 170 S CA 0.853 59.084 58.200 0.052 0.000 0.958 170 S CB 0.157 63.362 63.200 0.008 0.000 0.797 170 S HN 0.744 nan 8.310 nan 0.000 0.493 171 R N 1.843 122.394 120.500 0.086 0.000 2.570 171 R HA 0.087 4.403 4.340 -0.041 0.000 0.277 171 R C -0.450 175.955 176.300 0.174 0.000 1.039 171 R CA 0.228 56.377 56.100 0.082 0.000 1.065 171 R CB 0.275 30.592 30.300 0.028 0.000 0.964 171 R HN 0.293 nan 8.270 nan 0.000 0.428 172 Q N 3.688 123.554 119.800 0.109 0.000 2.257 172 Q HA 0.382 4.697 4.340 -0.041 0.000 0.262 172 Q C -2.235 173.819 176.000 0.091 0.000 0.997 172 Q CA -2.289 53.576 55.803 0.103 0.000 0.873 172 Q CB 1.419 30.175 28.738 0.029 0.000 1.312 172 Q HN 0.549 nan 8.270 nan 0.000 0.450 173 P HA -0.034 nan 4.420 nan 0.000 0.265 173 P C -0.346 176.972 177.300 0.030 0.000 1.193 173 P CA 0.264 63.401 63.100 0.062 0.000 0.765 173 P CB 0.479 32.211 31.700 0.052 0.000 0.823 174 S N 1.897 117.611 115.700 0.023 0.000 2.614 174 S HA 0.026 4.472 4.470 -0.041 0.000 0.265 174 S C 1.314 175.918 174.600 0.005 0.000 1.303 174 S CA -0.517 57.690 58.200 0.012 0.000 1.000 174 S CB 0.689 63.894 63.200 0.009 0.000 0.935 174 S HN 0.597 nan 8.310 nan 0.000 0.551 175 Q N 0.412 120.212 119.800 0.001 0.000 2.152 175 Q HA -0.242 4.073 4.340 -0.041 0.000 0.206 175 Q C 1.804 177.802 176.000 -0.004 0.000 0.985 175 Q CA 1.983 57.784 55.803 -0.003 0.000 0.863 175 Q CB -0.246 28.490 28.738 -0.004 0.000 0.904 175 Q HN 0.940 nan 8.270 nan 0.000 0.422 176 E N -0.093 120.105 120.200 -0.003 0.000 2.107 176 E HA -0.158 4.167 4.350 -0.041 0.000 0.191 176 E C 1.719 178.317 176.600 -0.002 0.000 0.982 176 E CA 0.791 57.188 56.400 -0.005 0.000 0.809 176 E CB 0.152 29.848 29.700 -0.007 0.000 0.756 176 E HN 0.461 nan 8.360 nan 0.000 0.459 177 E N 0.445 120.647 120.200 0.003 0.000 2.110 177 E HA -0.177 4.148 4.350 -0.041 0.000 0.193 177 E C 2.239 178.841 176.600 0.003 0.000 0.988 177 E CA 0.844 57.250 56.400 0.009 0.000 0.804 177 E CB -0.010 29.701 29.700 0.020 0.000 0.745 177 E HN 0.286 nan 8.360 nan 0.000 0.458 178 L N 0.632 121.853 121.223 -0.004 0.000 2.046 178 L HA -0.184 4.131 4.340 -0.041 0.000 0.208 178 L C 2.495 179.356 176.870 -0.014 0.000 1.077 178 L CA 0.897 55.725 54.840 -0.020 0.000 0.747 178 L CB -0.340 41.706 42.059 -0.022 0.000 0.896 178 L HN 0.066 nan 8.230 nan 0.000 0.432 179 S N 0.013 115.713 115.700 -0.001 0.000 2.383 179 S HA -0.085 4.360 4.470 -0.041 0.000 0.227 179 S C 1.954 176.581 174.600 0.044 0.000 1.026 179 S CA 1.078 59.287 58.200 0.014 0.000 0.981 179 S CB -0.209 62.994 63.200 0.005 0.000 0.818 179 S HN 0.289 nan 8.310 nan 0.000 0.472 180 I N 1.641 122.231 120.570 0.033 0.000 2.252 180 I HA -0.197 3.948 4.170 -0.041 0.000 0.245 180 I C 2.690 178.863 176.117 0.092 0.000 1.102 180 I CA 1.083 62.424 61.300 0.069 0.000 1.385 180 I CB -0.483 37.534 38.000 0.028 0.000 1.064 180 I HN 0.262 nan 8.210 nan 0.000 0.414 181 A N 1.006 123.831 122.820 0.009 0.000 1.877 181 A HA -0.195 4.100 4.320 -0.041 0.000 0.216 181 A C 2.409 179.937 177.584 -0.093 0.000 1.186 181 A CA 1.433 53.418 52.037 -0.086 0.000 0.620 181 A CB -0.563 18.340 19.000 -0.163 0.000 0.822 181 A HN 0.298 nan 8.150 nan 0.000 0.443 182 R N -1.990 118.483 120.500 -0.044 0.000 2.083 182 R HA -0.195 4.120 4.340 -0.041 0.000 0.237 182 R C 2.192 178.502 176.300 0.018 0.000 1.137 182 R CA 1.793 57.877 56.100 -0.027 0.000 0.951 182 R CB -0.746 29.553 30.300 -0.003 0.000 0.851 182 R HN 0.683 nan 8.270 nan 0.000 0.434 183 Y N 2.091 122.378 120.300 -0.021 0.000 2.114 183 Y HA -0.366 4.158 4.550 -0.043 0.000 0.282 183 Y C 2.601 178.539 175.900 0.062 0.000 1.165 183 Y CA 2.171 60.278 58.100 0.012 0.000 1.148 183 Y CB -0.546 37.909 38.460 -0.008 0.000 0.972 183 Y HN 0.115 nan 8.280 nan 0.000 0.504 184 Q N -0.348 119.398 119.800 -0.089 0.000 2.061 184 Q HA -0.159 4.157 4.340 -0.041 0.000 0.204 184 Q C 2.479 178.401 176.000 -0.130 0.000 0.984 184 Q CA 2.116 57.858 55.803 -0.100 0.000 0.846 184 Q CB -0.795 27.965 28.738 0.038 0.000 0.902 184 Q HN 0.626 nan 8.270 nan 0.000 0.421 185 G N 0.468 109.190 108.800 -0.130 0.000 2.446 185 G HA2 -0.336 3.599 3.960 -0.041 0.000 0.217 185 G HA3 -0.336 3.599 3.960 -0.041 0.000 0.217 185 G C 1.232 176.062 174.900 -0.116 0.000 1.168 185 G CA 0.943 45.970 45.100 -0.121 0.000 0.771 185 G HN 0.570 nan 8.290 nan 0.000 0.551 186 E N -0.878 119.249 120.200 -0.120 0.000 2.072 186 E HA -0.171 4.154 4.350 -0.041 0.000 0.191 186 E C 2.093 178.628 176.600 -0.107 0.000 0.985 186 E CA 0.761 57.107 56.400 -0.091 0.000 0.801 186 E CB -0.291 29.381 29.700 -0.047 0.000 0.750 186 E HN 0.474 nan 8.360 nan 0.000 0.452 187 Y N 1.189 121.248 120.300 -0.401 0.000 2.114 187 Y HA -0.216 4.308 4.550 -0.044 0.000 0.284 187 Y C 2.221 178.001 175.900 -0.200 0.000 1.143 187 Y CA 1.780 59.641 58.100 -0.398 0.000 1.135 187 Y CB -0.844 37.138 38.460 -0.797 0.000 0.980 187 Y HN 0.035 nan 8.280 nan 0.000 0.499 188 V N 0.947 120.628 119.914 -0.389 0.000 2.515 188 V HA -0.132 3.963 4.120 -0.041 0.000 0.250 188 V C 2.245 178.207 176.094 -0.219 0.000 1.058 188 V CA 2.093 64.171 62.300 -0.371 0.000 1.064 188 V CB -1.418 30.270 31.823 -0.225 0.000 0.675 188 V HN 0.500 nan 8.190 nan 0.000 0.461 189 A N 0.797 123.530 122.820 -0.146 0.000 1.902 189 A HA 0.012 4.307 4.320 -0.041 0.000 0.217 189 A C 2.416 179.952 177.584 -0.080 0.000 1.181 189 A CA 1.976 53.960 52.037 -0.089 0.000 0.623 189 A CB -1.556 17.407 19.000 -0.062 0.000 0.818 189 A HN 0.777 nan 8.150 nan 0.000 0.443 190 G N -0.665 108.084 108.800 -0.086 0.000 2.408 190 G HA2 -0.065 3.871 3.960 -0.041 0.000 0.217 190 G HA3 -0.065 3.871 3.960 -0.041 0.000 0.217 190 G C 1.433 176.288 174.900 -0.075 0.000 1.150 190 G CA 1.078 46.146 45.100 -0.053 0.000 0.776 190 G HN 0.371 nan 8.290 nan 0.000 0.542 191 L N 1.294 122.424 121.223 -0.154 0.000 2.027 191 L HA 0.163 4.478 4.340 -0.041 0.000 0.206 191 L C 3.174 179.982 176.870 -0.103 0.000 1.074 191 L CA 1.871 56.613 54.840 -0.163 0.000 0.745 191 L CB -0.782 41.088 42.059 -0.316 0.000 0.898 191 L HN 0.250 nan 8.230 nan 0.000 0.433 192 A N -1.435 121.327 122.820 -0.098 0.000 1.908 192 A HA -0.165 4.130 4.320 -0.041 0.000 0.218 192 A C 2.303 179.866 177.584 -0.035 0.000 1.181 192 A CA 2.025 54.029 52.037 -0.055 0.000 0.627 192 A CB -0.983 17.992 19.000 -0.041 0.000 0.818 192 A HN 0.268 nan 8.150 nan 0.000 0.445 193 V N -0.064 119.830 119.914 -0.034 0.000 2.307 193 V HA -0.257 3.839 4.120 -0.041 0.000 0.245 193 V C 2.478 178.562 176.094 -0.017 0.000 1.045 193 V CA 2.319 64.606 62.300 -0.020 0.000 1.024 193 V CB -0.669 31.144 31.823 -0.016 0.000 0.651 193 V HN 0.658 nan 8.190 nan 0.000 0.449 194 K N -0.269 120.119 120.400 -0.020 0.000 2.089 194 K HA -0.221 4.074 4.320 -0.041 0.000 0.210 194 K C 1.934 178.527 176.600 -0.012 0.000 1.048 194 K CA 1.831 58.111 56.287 -0.013 0.000 0.926 194 K CB -0.205 32.286 32.500 -0.014 0.000 0.714 194 K HN 0.405 nan 8.250 nan 0.000 0.448 195 L N -0.078 121.134 121.223 -0.018 0.000 2.375 195 L HA -0.011 4.305 4.340 -0.041 0.000 0.215 195 L C 1.479 178.345 176.870 -0.007 0.000 1.108 195 L CA 0.385 55.218 54.840 -0.012 0.000 0.830 195 L CB -0.018 42.031 42.059 -0.018 0.000 0.959 195 L HN 0.170 nan 8.230 nan 0.000 0.457 196 N N -0.483 118.212 118.700 -0.008 0.000 2.227 196 N HA 0.111 4.827 4.740 -0.041 0.000 0.196 196 N C 0.780 176.287 175.510 -0.005 0.000 1.142 196 N CA 0.347 53.393 53.050 -0.005 0.000 0.887 196 N CB 0.912 39.397 38.487 -0.004 0.000 1.022 196 N HN 0.177 nan 8.380 nan 0.000 0.500 197 G N 0.000 108.797 108.800 -0.006 0.000 5.446 197 G HA2 0.000 3.935 3.960 -0.041 0.000 0.244 197 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 197 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925