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 3mg3_1_B DATA FIRST_RESID 3 DATA SEQUENCE FTIDSARGIF PNTLAADVVP ATIARFSQLN AEDQLALIWF AYLEMGKTLT DATA SEQUENCE IAAPGAASMQ LAENALKEIQ AMGPLQQTQA MCDLANRADT PLCRTYASWS DATA SEQUENCE PNIKLGFWYR LGELMEQGFV APIPAGYQLS ANANAVLATI QGLESGQQIT DATA SEQUENCE VLLNAVVDMG FTXXXXXKRI AEPVVPPQDT ASRTKVSIEG VTNATVLNYM DATA SEQUENCE DNLNANDFDT LIELFTSDGA LQPPFQRPIV GKENVLRFFR EECQNLKLIP DATA SEQUENCE ERGVTEPAED GFTQIKVTGK VQTPWFGGNV GMNIAWRFLL NPEGKIFFVA DATA SEQUENCE IDLLASPKE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.764 175.800 -0.060 0.000 0.967 3 F CA 0.000 57.914 58.000 -0.144 0.000 1.383 3 F CB 0.000 38.880 39.000 -0.200 0.000 1.145 4 T N 0.204 114.945 114.554 0.311 0.000 2.936 4 T HA 0.366 4.717 4.350 0.001 0.000 0.282 4 T C 1.859 176.770 174.700 0.352 0.000 1.003 4 T CA -0.788 61.477 62.100 0.274 0.000 1.005 4 T CB 1.237 70.178 68.868 0.122 0.000 1.097 4 T HN -0.048 nan 8.240 nan 0.000 0.532 5 I N 1.525 122.218 120.570 0.204 0.000 2.208 5 I HA -0.284 3.805 4.170 -0.135 0.000 0.245 5 I C 1.243 177.266 176.117 -0.157 0.000 1.097 5 I CA 0.608 61.875 61.300 -0.056 0.000 1.363 5 I CB -0.581 37.367 38.000 -0.087 0.000 1.051 5 I HN 0.188 nan 8.210 nan 0.000 0.413 6 D N -1.725 118.639 120.400 -0.060 0.000 2.178 6 D HA -0.172 4.401 4.640 -0.112 0.000 0.202 6 D C 2.397 178.622 176.300 -0.127 0.000 0.974 6 D CA 2.300 56.247 54.000 -0.088 0.000 0.841 6 D CB 0.020 40.802 40.800 -0.030 0.000 0.953 6 D HN 0.387 8.750 8.370 -0.005 0.004 0.478 7 S N 0.311 115.959 115.700 -0.085 0.000 2.406 7 S HA -0.171 4.240 4.470 -0.099 0.000 0.228 7 S C 1.897 176.360 174.600 -0.229 0.000 1.020 7 S CA 2.727 60.861 58.200 -0.109 0.000 0.965 7 S CB 0.104 63.279 63.200 -0.041 0.000 0.798 7 S HN -0.381 7.915 8.310 -0.024 0.000 0.488 8 A N 1.510 124.138 122.820 -0.321 0.000 2.125 8 A HA -0.274 3.793 4.320 -0.422 0.000 0.219 8 A C 1.445 178.642 177.584 -0.645 0.000 1.156 8 A CA 2.018 53.746 52.037 -0.515 0.000 0.671 8 A CB -0.638 18.023 19.000 -0.564 0.000 0.794 8 A HN -0.445 7.563 8.150 -0.236 0.000 0.459 9 R N -2.673 117.491 120.500 -0.560 0.000 2.293 9 R HA -0.285 3.942 4.340 -0.188 0.000 0.219 9 R C 1.364 177.616 176.300 -0.080 0.000 1.091 9 R CA 2.123 58.074 56.100 -0.249 0.000 1.004 9 R CB -0.208 30.029 30.300 -0.106 0.000 0.865 9 R HN -0.654 7.181 8.270 -0.486 0.143 0.469 10 G N -2.894 105.831 108.800 -0.126 0.000 3.042 10 G HA2 0.047 3.986 3.960 -0.034 0.000 0.212 10 G HA3 0.047 3.953 3.960 -0.091 0.000 0.212 10 G C -0.398 174.464 174.900 -0.063 0.000 1.166 10 G CA -0.572 44.484 45.100 -0.073 0.000 0.767 10 G HN -0.579 7.527 8.290 -0.190 0.070 0.546 11 I N -2.923 117.608 120.570 -0.065 0.000 2.836 11 I HA -0.028 4.021 4.170 -0.202 0.000 0.285 11 I C -0.367 175.801 176.117 0.085 0.000 1.174 11 I CA 0.440 61.686 61.300 -0.091 0.000 1.405 11 I CB 0.528 38.486 38.000 -0.070 0.000 1.385 11 I HN -0.946 7.173 8.210 -0.074 0.046 0.594 12 F N -3.597 116.363 119.950 0.016 0.000 2.829 12 F HA -0.226 4.314 4.527 0.022 0.000 0.237 12 F C -1.075 174.735 175.800 0.017 0.000 1.017 12 F CA 0.137 58.152 58.000 0.025 0.000 0.882 12 F CB -1.866 37.162 39.000 0.047 0.000 0.795 12 F HN 0.627 8.604 8.300 -0.538 0.000 0.848 13 P HA -0.142 4.319 4.420 0.068 0.000 0.228 13 P C -0.988 176.356 177.300 0.075 0.000 1.151 13 P CA 1.325 64.464 63.100 0.066 0.000 0.770 13 P CB -0.154 31.554 31.700 0.014 0.000 0.786 14 N N -3.097 115.662 118.700 0.098 0.000 2.235 14 N HA 0.069 4.845 4.740 0.061 0.000 0.209 14 N C -0.054 175.504 175.510 0.079 0.000 1.122 14 N CA -0.316 52.781 53.050 0.079 0.000 0.845 14 N CB -0.082 38.448 38.487 0.072 0.000 1.004 14 N HN -0.269 8.121 8.380 0.128 0.067 0.499 15 T N 3.420 118.030 114.554 0.094 0.000 2.902 15 T HA -0.195 4.184 4.350 0.048 0.000 0.301 15 T C -0.337 174.388 174.700 0.042 0.000 1.012 15 T CA 1.549 63.685 62.100 0.059 0.000 1.151 15 T CB 0.558 69.460 68.868 0.055 0.000 0.946 15 T HN -0.530 7.727 8.240 0.122 0.056 0.542 16 L N 4.021 125.261 121.223 0.029 0.000 2.352 16 L HA 0.112 4.475 4.340 0.039 0.000 0.272 16 L C -1.064 175.825 176.870 0.032 0.000 1.109 16 L CA -1.203 53.657 54.840 0.032 0.000 0.952 16 L CB -1.995 40.081 42.059 0.029 0.000 1.314 16 L HN 0.122 8.365 8.230 0.022 0.000 0.427 17 A N 2.754 125.601 122.820 0.045 0.000 2.371 17 A HA 0.021 4.487 4.320 0.024 -0.132 0.257 17 A C 0.273 177.938 177.584 0.135 0.000 1.089 17 A CA -0.774 51.301 52.037 0.064 0.000 0.794 17 A CB 1.673 20.711 19.000 0.062 0.000 1.029 17 A HN -0.444 7.736 8.150 0.049 0.000 0.488 18 A N 1.930 124.872 122.820 0.204 0.000 3.048 18 A HA 0.014 4.407 4.320 0.121 0.000 0.264 18 A C -0.192 177.520 177.584 0.213 0.000 1.796 18 A CA -0.828 51.334 52.037 0.208 0.000 1.445 18 A CB -1.439 17.689 19.000 0.214 0.000 1.074 18 A HN 0.315 8.583 8.150 0.198 0.000 0.621 19 D N 1.205 121.694 120.400 0.149 0.000 2.378 19 D HA -0.227 4.419 4.640 0.010 0.000 0.227 19 D C 1.239 177.485 176.300 -0.090 0.000 1.012 19 D CA 1.508 55.532 54.000 0.041 0.000 0.905 19 D CB -0.689 40.157 40.800 0.078 0.000 0.895 19 D HN -0.150 8.265 8.370 0.133 0.035 0.532 20 V N -0.261 119.616 119.914 -0.061 0.000 2.594 20 V HA -0.405 3.674 4.120 -0.069 0.000 0.253 20 V C 0.864 176.860 176.094 -0.162 0.000 1.069 20 V CA 2.498 64.749 62.300 -0.082 0.000 1.082 20 V CB -0.004 31.794 31.823 -0.042 0.000 0.680 20 V HN -0.573 7.561 8.190 -0.017 0.046 0.469 21 V N 0.543 120.286 119.914 -0.285 0.000 2.244 21 V HA -0.313 3.651 4.120 -0.260 0.000 0.244 21 V C -0.961 174.861 176.094 -0.454 0.000 1.042 21 V CA 6.603 68.656 62.300 -0.411 0.000 1.006 21 V CB -2.582 28.907 31.823 -0.557 0.000 0.641 21 V HN -0.150 7.850 8.190 -0.284 0.020 0.446 22 P HA -0.115 4.121 4.420 -0.306 0.000 0.221 22 P C 0.933 178.130 177.300 -0.172 0.000 1.150 22 P CA 2.743 65.631 63.100 -0.354 0.000 0.800 22 P CB -0.799 30.709 31.700 -0.320 0.000 0.787 23 A N -1.477 121.253 122.820 -0.151 0.000 1.877 23 A HA -0.269 4.019 4.320 -0.054 0.000 0.216 23 A C 2.018 179.571 177.584 -0.051 0.000 1.186 23 A CA 3.511 55.504 52.037 -0.074 0.000 0.620 23 A CB -0.806 18.159 19.000 -0.058 0.000 0.822 23 A HN -0.272 7.752 8.150 -0.184 0.015 0.443 24 T N 1.404 115.915 114.554 -0.072 0.000 2.857 24 T HA -0.317 4.029 4.350 -0.006 0.000 0.266 24 T C 2.026 176.730 174.700 0.006 0.000 1.048 24 T CA 4.669 66.749 62.100 -0.033 0.000 1.139 24 T CB -0.098 68.735 68.868 -0.058 0.000 0.874 24 T HN -0.487 7.687 8.240 -0.110 0.000 0.455 25 I N 1.080 121.626 120.570 -0.040 0.000 2.315 25 I HA -0.410 3.789 4.170 0.048 0.000 0.248 25 I C 1.472 177.646 176.117 0.095 0.000 1.117 25 I CA 1.687 62.998 61.300 0.018 0.000 1.404 25 I CB -1.267 36.703 38.000 -0.050 0.000 1.071 25 I HN -0.259 7.893 8.210 -0.096 0.000 0.419 26 A N -0.422 122.418 122.820 0.033 0.000 1.902 26 A HA -0.340 4.006 4.320 0.044 0.000 0.217 26 A C 2.205 179.817 177.584 0.046 0.000 1.181 26 A CA 3.208 55.266 52.037 0.036 0.000 0.623 26 A CB -0.680 18.323 19.000 0.006 0.000 0.818 26 A HN 0.009 8.156 8.150 -0.005 0.000 0.443 27 R N -1.691 118.839 120.500 0.050 0.000 2.075 27 R HA -0.310 4.041 4.340 0.020 0.000 0.232 27 R C 2.840 179.178 176.300 0.064 0.000 1.126 27 R CA 2.817 58.944 56.100 0.044 0.000 0.963 27 R CB -0.120 30.206 30.300 0.043 0.000 0.858 27 R HN -0.625 7.671 8.270 0.043 0.000 0.435 28 F N 2.218 122.150 119.950 -0.030 0.000 2.126 28 F HA -0.308 4.203 4.527 -0.027 0.000 0.299 28 F C 1.374 177.158 175.800 -0.028 0.000 1.096 28 F CA 3.118 61.100 58.000 -0.030 0.000 1.255 28 F CB 0.171 39.148 39.000 -0.039 0.000 0.997 28 F HN 0.095 8.547 8.300 0.253 0.000 0.479 29 S N -3.814 111.906 115.700 0.032 0.000 2.474 29 S HA -0.203 4.185 4.470 -0.138 0.000 0.235 29 S C 0.795 175.320 174.600 -0.125 0.000 0.997 29 S CA 2.087 60.254 58.200 -0.054 0.000 0.949 29 S CB -0.628 62.614 63.200 0.070 0.000 0.766 29 S HN -0.308 8.083 8.310 0.156 0.013 0.517 30 Q N -2.231 117.505 119.800 -0.107 0.000 2.378 30 Q HA -0.042 4.256 4.340 -0.071 0.000 0.205 30 Q C 0.690 176.610 176.000 -0.133 0.000 0.954 30 Q CA 0.042 55.791 55.803 -0.090 0.000 0.901 30 Q CB 0.668 29.375 28.738 -0.052 0.000 0.981 30 Q HN -0.672 7.395 8.270 -0.082 0.154 0.483 31 L N -1.555 119.533 121.223 -0.225 0.000 2.464 31 L HA -0.139 4.114 4.340 -0.145 0.000 0.264 31 L C -0.303 176.448 176.870 -0.198 0.000 1.199 31 L CA -0.333 54.376 54.840 -0.218 0.000 0.818 31 L CB 0.451 42.324 42.059 -0.310 0.000 1.102 31 L HN -0.681 7.218 8.230 -0.303 0.148 0.473 32 N N -0.836 117.785 118.700 -0.132 0.000 2.441 32 N HA -0.225 4.461 4.740 -0.090 0.000 0.251 32 N C 1.319 176.751 175.510 -0.130 0.000 1.242 32 N CA 0.416 53.406 53.050 -0.100 0.000 0.898 32 N CB 1.412 39.869 38.487 -0.050 0.000 1.100 32 N HN 0.036 8.352 8.380 -0.106 0.000 0.443 33 A N 5.113 127.869 122.820 -0.107 0.000 1.908 33 A HA -0.363 3.864 4.320 -0.155 0.000 0.218 33 A C 1.985 179.501 177.584 -0.114 0.000 1.181 33 A CA 3.566 55.533 52.037 -0.115 0.000 0.627 33 A CB -0.599 18.359 19.000 -0.070 0.000 0.818 33 A HN 0.816 8.917 8.150 -0.083 0.000 0.445 34 E N -1.564 118.586 120.200 -0.083 0.000 2.153 34 E HA -0.328 3.933 4.350 -0.149 0.000 0.194 34 E C 2.043 178.547 176.600 -0.160 0.000 0.988 34 E CA 3.007 59.338 56.400 -0.115 0.000 0.811 34 E CB -0.647 29.023 29.700 -0.049 0.000 0.746 34 E HN 0.487 8.813 8.360 -0.057 0.000 0.466 35 D N -0.945 119.422 120.400 -0.054 0.000 2.144 35 D HA -0.244 4.419 4.640 0.039 0.000 0.200 35 D C 2.419 178.641 176.300 -0.130 0.000 0.978 35 D CA 3.607 57.589 54.000 -0.030 0.000 0.833 35 D CB -0.147 40.658 40.800 0.008 0.000 0.961 35 D HN -0.646 7.706 8.370 -0.031 0.000 0.470 36 Q N 0.288 119.959 119.800 -0.215 0.000 2.030 36 Q HA -0.331 3.829 4.340 -0.299 0.000 0.204 36 Q C 2.803 178.791 176.000 -0.020 0.000 0.986 36 Q CA 3.278 58.927 55.803 -0.256 0.000 0.843 36 Q CB 0.089 28.533 28.738 -0.491 0.000 0.904 36 Q HN -0.303 7.828 8.270 -0.232 0.000 0.420 37 L N -1.865 119.285 121.223 -0.122 0.000 2.093 37 L HA -0.397 3.862 4.340 -0.135 0.000 0.208 37 L C 2.157 178.911 176.870 -0.194 0.000 1.085 37 L CA 2.967 57.717 54.840 -0.149 0.000 0.755 37 L CB -0.543 41.419 42.059 -0.161 0.000 0.904 37 L HN -0.213 7.927 8.230 -0.150 0.000 0.435 38 A N -0.852 121.757 122.820 -0.352 0.000 1.930 38 A HA -0.308 3.706 4.320 -0.510 0.000 0.217 38 A C 1.652 178.877 177.584 -0.600 0.000 1.175 38 A CA 3.006 54.688 52.037 -0.592 0.000 0.627 38 A CB -0.597 17.839 19.000 -0.940 0.000 0.815 38 A HN -0.169 7.761 8.150 -0.367 0.000 0.443 39 L N -0.895 120.152 121.223 -0.294 0.000 2.012 39 L HA -0.416 3.848 4.340 -0.126 0.000 0.210 39 L C 1.712 178.600 176.870 0.030 0.000 1.073 39 L CA 3.418 58.209 54.840 -0.082 0.000 0.748 39 L CB 0.165 42.296 42.059 0.120 0.000 0.891 39 L HN -0.225 7.885 8.230 -0.201 0.000 0.431 40 I N -2.223 118.373 120.570 0.044 0.000 2.315 40 I HA -0.510 3.670 4.170 0.018 0.000 0.248 40 I C 1.360 177.538 176.117 0.102 0.000 1.117 40 I CA 4.107 65.423 61.300 0.026 0.000 1.404 40 I CB -0.140 37.813 38.000 -0.078 0.000 1.071 40 I HN -0.460 7.779 8.210 0.049 0.000 0.419 41 W N 1.076 122.321 121.300 -0.092 0.000 2.335 41 W HA -0.472 4.199 4.660 0.017 0.000 0.311 41 W C 1.728 178.400 176.519 0.255 0.000 1.213 41 W CA 3.731 61.086 57.345 0.017 0.000 1.274 41 W CB 0.299 29.722 29.460 -0.061 0.000 1.148 41 W HN -0.218 8.054 8.180 0.154 0.000 0.498 42 F N -2.379 117.613 119.950 0.070 0.000 2.134 42 F HA -0.386 4.060 4.527 -0.134 0.000 0.299 42 F C 2.485 178.234 175.800 -0.085 0.000 1.097 42 F CA 1.460 59.437 58.000 -0.039 0.000 1.264 42 F CB -1.696 37.354 39.000 0.083 0.000 1.001 42 F HN 0.116 8.566 8.300 0.250 0.000 0.479 43 A N -0.795 122.130 122.820 0.175 0.000 1.898 43 A HA -0.312 4.043 4.320 0.058 0.000 0.216 43 A C 1.743 179.338 177.584 0.019 0.000 1.181 43 A CA 3.049 55.129 52.037 0.073 0.000 0.620 43 A CB -1.008 18.022 19.000 0.050 0.000 0.819 43 A HN 0.028 8.291 8.150 0.189 0.000 0.442 44 Y N 0.069 120.300 120.300 -0.115 0.000 2.163 44 Y HA -0.353 4.141 4.550 -0.095 0.000 0.288 44 Y C 1.784 177.541 175.900 -0.239 0.000 1.136 44 Y CA 4.161 62.169 58.100 -0.154 0.000 1.147 44 Y CB 0.341 38.706 38.460 -0.158 0.000 0.987 44 Y HN -0.129 8.246 8.280 0.157 0.000 0.509 45 L N -2.264 118.816 121.223 -0.238 0.000 2.046 45 L HA -0.433 3.704 4.340 -0.339 0.000 0.208 45 L C 2.020 178.758 176.870 -0.219 0.000 1.077 45 L CA 3.023 57.660 54.840 -0.338 0.000 0.747 45 L CB -0.177 41.586 42.059 -0.493 0.000 0.896 45 L HN -0.162 7.900 8.230 -0.281 0.000 0.432 46 E N -3.297 116.808 120.200 -0.158 0.000 2.107 46 E HA -0.201 4.078 4.350 -0.119 0.000 0.191 46 E C 3.015 179.541 176.600 -0.123 0.000 0.982 46 E CA 2.204 58.533 56.400 -0.119 0.000 0.809 46 E CB 0.002 29.653 29.700 -0.081 0.000 0.756 46 E HN -0.633 7.647 8.360 -0.132 0.000 0.459 47 M N 0.292 119.805 119.600 -0.145 0.000 2.229 47 M HA -0.238 4.169 4.480 -0.120 0.000 0.264 47 M C 2.079 178.281 176.300 -0.164 0.000 1.063 47 M CA 4.002 59.212 55.300 -0.150 0.000 1.114 47 M CB 0.272 32.770 32.600 -0.169 0.000 1.387 47 M HN 0.198 8.399 8.290 -0.148 0.000 0.420 48 G N -2.950 105.710 108.800 -0.234 0.000 2.535 48 G HA2 -0.260 3.792 3.960 -0.198 0.000 0.218 48 G HA3 -0.260 3.538 3.960 -0.270 0.000 0.218 48 G C 0.218 175.046 174.900 -0.119 0.000 1.122 48 G CA 1.245 46.217 45.100 -0.214 0.000 0.769 48 G HN -0.108 7.999 8.290 -0.282 0.013 0.549 49 K N 0.031 120.368 120.400 -0.104 0.000 2.211 49 K HA -0.141 4.141 4.320 -0.063 0.000 0.203 49 K C 1.203 177.774 176.600 -0.048 0.000 1.050 49 K CA 1.906 58.151 56.287 -0.069 0.000 0.945 49 K CB 0.500 32.960 32.500 -0.067 0.000 0.732 49 K HN -0.498 7.526 8.250 -0.117 0.156 0.451 50 T N -5.720 108.805 114.554 -0.050 0.000 3.016 50 T HA 0.125 4.463 4.350 -0.021 0.000 0.271 50 T C -0.067 174.625 174.700 -0.012 0.000 0.968 50 T CA -0.569 61.514 62.100 -0.030 0.000 0.891 50 T CB 1.975 70.822 68.868 -0.035 0.000 1.149 50 T HN -0.430 7.750 8.240 -0.064 0.022 0.524 51 L N 2.530 123.745 121.223 -0.013 0.000 2.406 51 L HA 0.378 4.761 4.340 0.073 0.000 0.272 51 L C -2.073 174.859 176.870 0.105 0.000 0.980 51 L CA 0.072 54.943 54.840 0.051 0.000 0.831 51 L CB 3.270 45.325 42.059 -0.007 0.000 1.253 51 L HN -0.477 7.731 8.230 -0.038 0.000 0.406 52 T N 4.958 119.604 114.554 0.153 0.000 2.795 52 T HA 0.204 4.605 4.350 0.086 0.000 0.282 52 T C -0.356 174.452 174.700 0.180 0.000 0.980 52 T CA -1.578 60.601 62.100 0.132 0.000 1.012 52 T CB 1.365 70.287 68.868 0.091 0.000 0.936 52 T HN 0.014 8.348 8.240 0.158 0.000 0.457 53 I N 7.465 128.123 120.570 0.146 0.000 2.496 53 I HA -0.160 3.912 4.170 -0.366 -0.123 0.285 53 I C 0.099 176.296 176.117 0.134 0.000 1.080 53 I CA -0.116 61.201 61.300 0.028 0.000 1.404 53 I CB 0.590 38.744 38.000 0.257 0.000 1.403 53 I HN 0.242 8.540 8.210 0.146 0.000 0.539 54 A N 7.812 130.631 122.820 -0.002 0.000 2.483 54 A HA -0.090 4.220 4.320 -0.015 0.000 0.238 54 A C -0.948 176.595 177.584 -0.067 0.000 1.070 54 A CA 0.077 52.091 52.037 -0.039 0.000 0.770 54 A CB 0.592 19.479 19.000 -0.189 0.000 1.008 54 A HN 0.311 8.375 8.150 -0.142 0.000 0.497 55 A N 2.755 125.489 122.820 -0.144 0.000 2.462 55 A HA 0.038 4.002 4.320 -0.593 0.000 0.243 55 A C -1.740 175.575 177.584 -0.450 0.000 1.076 55 A CA -1.138 50.699 52.037 -0.334 0.000 0.773 55 A CB -0.402 18.510 19.000 -0.148 0.000 1.010 55 A HN 0.060 8.155 8.150 -0.093 0.000 0.493 56 P HA -0.066 4.083 4.420 -0.452 0.000 0.269 56 P C -0.546 176.586 177.300 -0.280 0.000 1.209 56 P CA 0.085 62.978 63.100 -0.345 0.000 0.776 56 P CB 0.650 32.255 31.700 -0.159 0.000 0.876 57 G N 0.928 109.562 108.800 -0.278 0.000 2.554 57 G HA2 -0.125 3.715 3.960 -0.199 0.000 0.238 57 G HA3 -0.125 3.714 3.960 -0.201 0.000 0.238 57 G C 0.476 175.294 174.900 -0.136 0.000 1.259 57 G CA -0.644 44.336 45.100 -0.201 0.000 0.843 57 G HN 0.158 8.253 8.290 -0.325 0.000 0.582 58 A N 3.452 126.208 122.820 -0.107 0.000 1.908 58 A HA -0.295 3.983 4.320 -0.069 0.000 0.218 58 A C 2.202 179.741 177.584 -0.076 0.000 1.181 58 A CA 2.910 54.901 52.037 -0.077 0.000 0.627 58 A CB -0.142 18.822 19.000 -0.060 0.000 0.818 58 A HN 0.483 8.569 8.150 -0.106 0.000 0.445 59 A N -2.640 120.131 122.820 -0.082 0.000 1.902 59 A HA -0.223 4.056 4.320 -0.067 0.000 0.217 59 A C 2.282 179.805 177.584 -0.103 0.000 1.181 59 A CA 2.917 54.906 52.037 -0.079 0.000 0.623 59 A CB -1.083 17.872 19.000 -0.074 0.000 0.818 59 A HN 0.270 8.368 8.150 -0.087 0.000 0.443 60 S N -1.606 114.023 115.700 -0.118 0.000 2.359 60 S HA -0.443 3.921 4.470 -0.178 0.000 0.224 60 S C 2.116 176.623 174.600 -0.156 0.000 1.035 60 S CA 3.384 61.496 58.200 -0.147 0.000 1.018 60 S CB -0.325 62.808 63.200 -0.113 0.000 0.876 60 S HN -0.147 8.094 8.310 -0.115 0.000 0.448 61 M N 0.198 119.736 119.600 -0.103 0.000 2.229 61 M HA -0.413 4.026 4.480 -0.069 0.000 0.264 61 M C 1.909 178.167 176.300 -0.069 0.000 1.063 61 M CA 3.796 59.054 55.300 -0.070 0.000 1.114 61 M CB 0.035 32.614 32.600 -0.034 0.000 1.387 61 M HN -0.567 7.667 8.290 -0.094 0.000 0.420 62 Q N -1.392 118.365 119.800 -0.071 0.000 2.119 62 Q HA -0.214 4.107 4.340 -0.032 0.000 0.201 62 Q C 3.430 179.390 176.000 -0.067 0.000 0.972 62 Q CA 2.596 58.369 55.803 -0.051 0.000 0.847 62 Q CB -0.221 28.491 28.738 -0.043 0.000 0.903 62 Q HN -0.426 7.702 8.270 -0.075 0.097 0.433 63 L N -1.494 119.653 121.223 -0.127 0.000 2.141 63 L HA -0.259 4.028 4.340 -0.088 0.000 0.209 63 L C 0.821 177.553 176.870 -0.229 0.000 1.094 63 L CA 2.308 57.046 54.840 -0.169 0.000 0.763 63 L CB -0.128 41.782 42.059 -0.248 0.000 0.908 63 L HN -0.219 7.836 8.230 -0.145 0.087 0.437 64 A N -5.037 117.600 122.820 -0.305 0.000 2.238 64 A HA -0.014 4.086 4.320 -0.366 0.000 0.210 64 A C 0.804 178.436 177.584 0.081 0.000 1.179 64 A CA 0.774 52.646 52.037 -0.276 0.000 0.827 64 A CB -0.404 18.372 19.000 -0.374 0.000 0.856 64 A HN -0.518 7.472 8.150 -0.268 0.000 0.488 65 E N 0.434 120.657 120.200 0.038 0.000 2.058 65 E HA -0.445 3.947 4.350 0.070 0.000 0.194 65 E C 1.675 178.340 176.600 0.109 0.000 0.997 65 E CA 3.752 60.193 56.400 0.068 0.000 0.801 65 E CB -0.378 29.340 29.700 0.031 0.000 0.746 65 E HN -0.560 7.625 8.360 -0.009 0.169 0.450 66 N N -1.245 117.526 118.700 0.120 0.000 2.120 66 N HA -0.258 4.536 4.740 0.090 0.000 0.188 66 N C 2.052 177.659 175.510 0.161 0.000 1.024 66 N CA 3.038 56.160 53.050 0.119 0.000 0.852 66 N CB -0.976 37.576 38.487 0.109 0.000 1.003 66 N HN 0.247 8.695 8.380 0.114 0.000 0.424 67 A N 0.188 123.162 122.820 0.257 0.000 1.898 67 A HA -0.208 4.238 4.320 0.209 0.000 0.216 67 A C 1.907 179.696 177.584 0.342 0.000 1.181 67 A CA 2.764 54.985 52.037 0.306 0.000 0.620 67 A CB -0.546 18.717 19.000 0.438 0.000 0.819 67 A HN -0.551 7.783 8.150 0.306 0.000 0.442 68 L N -2.179 119.250 121.223 0.345 0.000 2.046 68 L HA -0.492 3.952 4.340 0.173 0.000 0.208 68 L C 2.268 179.194 176.870 0.093 0.000 1.077 68 L CA 3.174 58.125 54.840 0.184 0.000 0.747 68 L CB -0.302 41.811 42.059 0.091 0.000 0.896 68 L HN -0.232 8.206 8.230 0.345 0.000 0.432 69 K N -1.461 118.992 120.400 0.089 0.000 2.063 69 K HA -0.451 3.888 4.320 0.032 0.000 0.208 69 K C 2.275 178.904 176.600 0.047 0.000 1.048 69 K CA 3.723 60.040 56.287 0.050 0.000 0.928 69 K CB -0.424 32.103 32.500 0.044 0.000 0.713 69 K HN -0.121 8.192 8.250 0.105 0.000 0.442 70 E N -0.449 119.792 120.200 0.069 0.000 2.058 70 E HA -0.302 4.072 4.350 0.040 0.000 0.194 70 E C 2.591 179.219 176.600 0.046 0.000 0.997 70 E CA 2.902 59.335 56.400 0.055 0.000 0.801 70 E CB -0.100 29.640 29.700 0.067 0.000 0.746 70 E HN -0.725 7.691 8.360 0.092 0.000 0.450 71 I N -1.511 119.097 120.570 0.063 0.000 2.226 71 I HA -0.410 3.779 4.170 0.032 0.000 0.245 71 I C 2.806 178.930 176.117 0.013 0.000 1.100 71 I CA 3.607 64.929 61.300 0.037 0.000 1.374 71 I CB 0.028 38.048 38.000 0.034 0.000 1.057 71 I HN -0.596 7.671 8.210 0.095 0.000 0.413 72 Q N -1.268 118.537 119.800 0.009 0.000 2.226 72 Q HA -0.274 4.068 4.340 0.003 0.000 0.204 72 Q C 1.532 177.533 176.000 0.002 0.000 0.975 72 Q CA 2.593 58.398 55.803 0.002 0.000 0.866 72 Q CB -0.087 28.649 28.738 -0.004 0.000 0.915 72 Q HN -0.225 8.055 8.270 0.016 0.000 0.440 73 A N -3.000 119.824 122.820 0.005 0.000 2.123 73 A HA -0.015 4.302 4.320 -0.004 0.000 0.214 73 A C 0.266 177.852 177.584 0.003 0.000 1.152 73 A CA 0.591 52.629 52.037 0.002 0.000 0.728 73 A CB 0.354 19.357 19.000 0.004 0.000 0.814 73 A HN -0.567 7.562 8.150 0.011 0.028 0.464 74 M N -0.325 119.279 119.600 0.006 0.000 2.245 74 M HA -0.147 4.335 4.480 0.003 0.000 0.330 74 M C 0.419 176.721 176.300 0.003 0.000 1.098 74 M CA 0.475 55.778 55.300 0.004 0.000 1.172 74 M CB 0.599 33.201 32.600 0.004 0.000 1.467 74 M HN -0.850 7.308 8.290 0.008 0.137 0.454 75 G N -0.481 108.320 108.800 0.001 0.000 2.636 75 G HA2 0.085 4.047 3.960 0.004 0.000 0.246 75 G HA3 0.085 4.123 3.960 0.000 -0.078 0.246 75 G C -0.984 173.916 174.900 -0.001 0.000 1.216 75 G CA -1.515 43.586 45.100 0.001 0.000 0.854 75 G HN 0.094 8.384 8.290 0.000 0.000 0.572 76 P HA -0.229 4.352 4.420 -0.009 -0.166 0.217 76 P C 1.442 178.734 177.300 -0.013 0.000 1.150 76 P CA 2.033 65.128 63.100 -0.008 0.000 0.832 76 P CB 0.260 31.955 31.700 -0.008 0.000 0.787 77 L N -4.670 116.547 121.223 -0.010 0.000 2.093 77 L HA -0.294 4.037 4.340 -0.015 0.000 0.208 77 L C 2.289 179.152 176.870 -0.012 0.000 1.085 77 L CA 3.178 58.011 54.840 -0.012 0.000 0.755 77 L CB -0.799 41.254 42.059 -0.009 0.000 0.904 77 L HN -0.156 8.069 8.230 -0.008 0.000 0.435 78 Q N -1.917 117.878 119.800 -0.009 0.000 2.123 78 Q HA -0.300 4.035 4.340 -0.009 0.000 0.199 78 Q C 2.596 178.592 176.000 -0.006 0.000 0.966 78 Q CA 3.099 58.898 55.803 -0.008 0.000 0.845 78 Q CB -0.949 27.785 28.738 -0.006 0.000 0.907 78 Q HN -0.312 7.954 8.270 -0.007 0.000 0.439 79 Q N -0.127 119.669 119.800 -0.006 0.000 2.084 79 Q HA -0.306 4.034 4.340 -0.000 0.000 0.202 79 Q C 2.662 178.659 176.000 -0.005 0.000 0.978 79 Q CA 3.316 59.115 55.803 -0.006 0.000 0.844 79 Q CB 0.004 28.735 28.738 -0.012 0.000 0.898 79 Q HN -0.152 8.114 8.270 -0.007 0.000 0.426 80 T N 1.933 116.478 114.554 -0.015 0.000 2.746 80 T HA -0.413 3.924 4.350 -0.021 0.000 0.267 80 T C 1.622 176.317 174.700 -0.008 0.000 1.039 80 T CA 5.056 67.144 62.100 -0.020 0.000 1.142 80 T CB -0.204 68.642 68.868 -0.036 0.000 0.866 80 T HN -0.518 7.711 8.240 -0.019 0.000 0.444 81 Q N 1.604 121.399 119.800 -0.009 0.000 2.124 81 Q HA -0.318 4.015 4.340 -0.012 0.000 0.202 81 Q C 1.506 177.504 176.000 -0.003 0.000 0.977 81 Q CA 2.857 58.654 55.803 -0.009 0.000 0.850 81 Q CB -0.609 28.120 28.738 -0.014 0.000 0.901 81 Q HN -0.434 7.829 8.270 -0.011 0.000 0.429 82 A N -0.453 122.370 122.820 0.004 0.000 1.898 82 A HA -0.184 4.133 4.320 -0.006 0.000 0.216 82 A C 2.143 179.749 177.584 0.037 0.000 1.181 82 A CA 2.803 54.845 52.037 0.009 0.000 0.620 82 A CB -0.578 18.431 19.000 0.014 0.000 0.819 82 A HN -0.285 7.867 8.150 0.003 0.000 0.442 83 M N -2.067 117.578 119.600 0.075 0.000 2.175 83 M HA -0.440 4.194 4.480 0.257 0.000 0.264 83 M C 2.043 178.426 176.300 0.139 0.000 1.063 83 M CA 4.437 59.853 55.300 0.192 0.000 1.119 83 M CB 0.011 32.753 32.600 0.238 0.000 1.377 83 M HN -0.568 7.756 8.290 0.057 0.000 0.415 84 C N -0.076 119.256 119.300 0.053 0.000 2.425 84 C HA -0.519 3.947 4.460 0.010 0.000 0.277 84 C C 1.744 176.737 174.990 0.005 0.000 1.280 84 C CA 5.012 64.039 59.018 0.013 0.000 1.744 84 C CB -0.486 27.247 27.740 -0.012 0.000 1.989 84 C HN 0.027 8.279 8.230 0.036 0.000 0.491 85 D N 0.572 120.971 120.400 -0.002 0.000 2.149 85 D HA -0.256 4.366 4.640 -0.029 0.000 0.198 85 D C 2.251 178.537 176.300 -0.024 0.000 0.990 85 D CA 3.437 57.423 54.000 -0.024 0.000 0.839 85 D CB -0.641 40.134 40.800 -0.042 0.000 0.948 85 D HN -0.329 7.961 8.370 0.001 0.081 0.460 86 L N -0.733 120.479 121.223 -0.018 0.000 2.017 86 L HA -0.255 4.002 4.340 -0.137 0.000 0.208 86 L C 2.610 179.474 176.870 -0.009 0.000 1.073 86 L CA 3.102 57.900 54.840 -0.070 0.000 0.745 86 L CB -0.191 41.828 42.059 -0.068 0.000 0.894 86 L HN -0.551 7.685 8.230 0.010 0.000 0.432 87 A N -1.914 120.929 122.820 0.038 0.000 1.969 87 A HA -0.312 4.034 4.320 0.044 0.000 0.218 87 A C 1.175 178.760 177.584 0.003 0.000 1.169 87 A CA 2.857 54.908 52.037 0.024 0.000 0.635 87 A CB -0.522 18.475 19.000 -0.005 0.000 0.810 87 A HN -0.342 7.843 8.150 0.059 0.000 0.445 88 N N -4.919 113.778 118.700 -0.004 0.000 2.515 88 N HA -0.114 4.617 4.740 -0.015 0.000 0.185 88 N C -0.421 175.106 175.510 0.027 0.000 1.109 88 N CA 0.702 53.749 53.050 -0.005 0.000 0.903 88 N CB 0.630 39.107 38.487 -0.017 0.000 0.969 88 N HN -0.396 7.981 8.380 -0.005 0.000 0.450 89 R N -5.947 114.582 120.500 0.047 0.000 3.531 89 R HA -0.466 4.112 4.340 0.123 -0.165 0.280 89 R C -1.027 175.358 176.300 0.141 0.000 1.130 89 R CA 0.669 56.840 56.100 0.118 0.000 0.757 89 R CB -3.177 27.204 30.300 0.134 0.000 1.218 89 R HN -0.643 7.476 8.270 0.032 0.170 0.454 90 A N -1.376 121.457 122.820 0.022 0.000 2.425 90 A HA -0.093 4.169 4.320 -0.097 0.000 0.242 90 A C -1.198 176.236 177.584 -0.249 0.000 1.077 90 A CA -0.341 51.642 52.037 -0.090 0.000 0.781 90 A CB 1.101 20.046 19.000 -0.091 0.000 1.020 90 A HN -0.351 7.790 8.150 0.005 0.012 0.494 91 D N -0.193 119.871 120.400 -0.560 0.000 2.422 91 D HA 0.062 4.025 4.640 -1.129 0.000 0.227 91 D C -1.088 174.968 176.300 -0.407 0.000 1.190 91 D CA -0.077 53.367 54.000 -0.925 0.000 0.905 91 D CB -0.828 39.178 40.800 -1.323 0.000 1.034 91 D HN -0.016 8.063 8.370 -0.485 0.000 0.507 92 T N 0.837 115.247 114.554 -0.240 0.000 2.883 92 T HA 0.585 4.850 4.350 -0.142 0.000 0.296 92 T C -1.493 173.153 174.700 -0.091 0.000 1.117 92 T CA -3.909 58.107 62.100 -0.140 0.000 1.006 92 T CB 1.714 70.518 68.868 -0.106 0.000 1.191 92 T HN -0.691 7.431 8.240 -0.197 0.000 0.508 93 P HA -0.157 4.236 4.420 -0.045 0.000 0.215 93 P C 1.013 178.266 177.300 -0.078 0.000 1.153 93 P CA 2.813 65.879 63.100 -0.056 0.000 0.853 93 P CB 0.140 31.814 31.700 -0.042 0.000 0.788 94 L N -1.975 119.196 121.223 -0.087 0.000 2.046 94 L HA -0.220 4.034 4.340 -0.143 0.000 0.208 94 L C 1.477 178.238 176.870 -0.182 0.000 1.077 94 L CA 3.156 57.917 54.840 -0.130 0.000 0.747 94 L CB -0.481 41.521 42.059 -0.095 0.000 0.896 94 L HN -0.440 7.746 8.230 -0.073 0.000 0.432 95 C N -2.081 117.147 119.300 -0.120 0.000 2.422 95 C HA -0.486 3.893 4.460 -0.136 0.000 0.279 95 C C 2.007 176.985 174.990 -0.020 0.000 1.305 95 C CA 4.956 63.927 59.018 -0.078 0.000 1.757 95 C CB -0.542 27.192 27.740 -0.010 0.000 1.962 95 C HN -0.324 7.847 8.230 -0.099 0.000 0.499 96 R N -0.282 120.212 120.500 -0.010 0.000 2.092 96 R HA -0.125 4.456 4.340 0.073 -0.197 0.231 96 R C 2.349 178.562 176.300 -0.145 0.000 1.119 96 R CA 3.417 59.520 56.100 0.006 0.000 0.970 96 R CB 0.061 30.389 30.300 0.047 0.000 0.864 96 R HN -0.181 8.075 8.270 -0.023 0.000 0.440 97 T N 2.140 116.548 114.554 -0.244 0.000 2.708 97 T HA -0.419 3.738 4.350 -0.323 0.000 0.266 97 T C 1.154 175.276 174.700 -0.963 0.000 1.037 97 T CA 4.985 66.820 62.100 -0.442 0.000 1.146 97 T CB 0.098 68.743 68.868 -0.371 0.000 0.865 97 T HN -0.348 7.769 8.240 -0.206 0.000 0.435 98 Y N 1.572 121.211 120.300 -1.103 0.000 2.165 98 Y HA -0.526 2.651 4.550 -2.288 0.000 0.286 98 Y C 1.578 177.092 175.900 -0.643 0.000 1.155 98 Y CA 3.605 60.930 58.100 -1.292 0.000 1.164 98 Y CB -0.088 37.910 38.460 -0.770 0.000 0.978 98 Y HN -0.232 7.702 8.280 -0.576 0.000 0.513 99 A N -3.702 119.019 122.820 -0.165 0.000 2.070 99 A HA -0.261 4.066 4.320 0.012 0.000 0.220 99 A C 0.731 178.247 177.584 -0.114 0.000 1.159 99 A CA 2.297 54.295 52.037 -0.065 0.000 0.656 99 A CB -0.610 18.380 19.000 -0.018 0.000 0.800 99 A HN -0.278 7.804 8.150 -0.113 0.000 0.453 100 S N -2.892 112.690 115.700 -0.196 0.000 2.527 100 S HA -0.092 4.361 4.470 -0.029 0.000 0.222 100 S C 0.006 174.660 174.600 0.090 0.000 0.985 100 S CA 1.015 59.176 58.200 -0.063 0.000 0.921 100 S CB 0.487 63.655 63.200 -0.053 0.000 0.772 100 S HN -0.593 7.379 8.310 -0.325 0.143 0.529 101 W N 1.514 122.739 121.300 -0.125 0.000 2.313 101 W HA 0.139 4.875 4.660 -0.103 -0.138 0.328 101 W C 0.474 176.922 176.519 -0.118 0.000 1.197 101 W CA -1.589 55.669 57.345 -0.146 0.000 1.235 101 W CB 0.402 29.707 29.460 -0.258 0.000 1.158 101 W HN -0.804 7.271 8.180 -0.086 0.053 0.578 102 S N 1.008 116.793 115.700 0.142 0.000 2.589 102 S HA 0.152 4.668 4.470 0.077 0.000 0.265 102 S C -0.194 174.455 174.600 0.081 0.000 1.342 102 S CA -1.055 57.192 58.200 0.078 0.000 1.005 102 S CB 0.141 63.361 63.200 0.035 0.000 0.909 102 S HN -0.076 8.305 8.310 0.119 0.000 0.555 103 P HA -0.206 4.271 4.420 0.096 0.000 0.216 103 P C 1.094 178.478 177.300 0.140 0.000 1.150 103 P CA 2.640 65.805 63.100 0.108 0.000 0.837 103 P CB 0.022 31.795 31.700 0.122 0.000 0.786 104 N N -2.761 116.048 118.700 0.181 0.000 2.166 104 N HA -0.269 4.774 4.740 0.505 0.000 0.186 104 N C 2.309 177.943 175.510 0.207 0.000 1.019 104 N CA 3.169 56.410 53.050 0.318 0.000 0.856 104 N CB -0.645 37.994 38.487 0.254 0.000 0.993 104 N HN 0.167 8.635 8.380 0.147 0.000 0.426 105 I N 0.677 121.261 120.570 0.023 0.000 2.353 105 I HA -0.338 3.728 4.170 -0.173 0.000 0.248 105 I C 2.011 178.062 176.117 -0.110 0.000 1.119 105 I CA 3.581 64.764 61.300 -0.194 0.000 1.417 105 I CB -0.127 37.562 38.000 -0.519 0.000 1.078 105 I HN -0.869 7.348 8.210 0.010 0.000 0.421 106 K N 0.084 120.517 120.400 0.055 0.000 2.057 106 K HA -0.320 4.130 4.320 0.218 0.000 0.207 106 K C 2.610 179.445 176.600 0.392 0.000 1.049 106 K CA 3.574 59.961 56.287 0.167 0.000 0.931 106 K CB -0.204 32.273 32.500 -0.040 0.000 0.714 106 K HN -0.716 7.567 8.250 0.055 0.000 0.440 107 L N -1.848 119.520 121.223 0.243 0.000 2.083 107 L HA -0.325 4.153 4.340 0.229 0.000 0.209 107 L C 2.104 179.113 176.870 0.230 0.000 1.083 107 L CA 3.004 57.925 54.840 0.135 0.000 0.752 107 L CB -0.326 41.531 42.059 -0.337 0.000 0.899 107 L HN 0.209 8.544 8.230 0.174 0.000 0.433 108 G N -2.122 106.848 108.800 0.284 0.000 2.421 108 G HA2 -0.312 3.848 3.960 0.333 0.000 0.217 108 G HA3 -0.312 3.785 3.960 0.228 0.000 0.217 108 G C 0.771 175.839 174.900 0.280 0.000 1.143 108 G CA 1.750 47.025 45.100 0.291 0.000 0.784 108 G HN -0.265 8.182 8.290 0.262 0.000 0.541 109 F N 3.236 123.240 119.950 0.090 0.000 2.102 109 F HA -0.312 4.226 4.527 0.018 0.000 0.298 109 F C 0.561 176.406 175.800 0.076 0.000 1.105 109 F CA 3.439 61.465 58.000 0.045 0.000 1.239 109 F CB 0.305 39.365 39.000 0.100 0.000 0.991 109 F HN -0.496 8.012 8.300 0.369 0.013 0.474 110 W N -2.833 118.648 121.300 0.302 0.000 2.436 110 W HA -0.443 4.181 4.660 -0.060 0.000 0.284 110 W C 1.975 178.505 176.519 0.017 0.000 1.225 110 W CA 3.033 60.433 57.345 0.091 0.000 1.271 110 W CB 0.122 29.693 29.460 0.185 0.000 1.114 110 W HN -0.500 8.066 8.180 0.643 0.000 0.559 111 Y N 1.106 121.521 120.300 0.192 0.000 2.165 111 Y HA -0.562 4.061 4.550 0.120 0.000 0.286 111 Y C 1.597 177.557 175.900 0.099 0.000 1.155 111 Y CA 3.581 61.767 58.100 0.144 0.000 1.164 111 Y CB 0.213 38.797 38.460 0.206 0.000 0.978 111 Y HN 0.125 8.692 8.280 0.479 0.000 0.513 112 R N -1.375 119.303 120.500 0.296 0.000 2.073 112 R HA -0.262 4.197 4.340 0.200 0.000 0.229 112 R C 2.169 178.462 176.300 -0.011 0.000 1.120 112 R CA 1.402 57.590 56.100 0.147 0.000 0.967 112 R CB -0.748 29.615 30.300 0.105 0.000 0.862 112 R HN -0.587 7.865 8.270 0.304 0.000 0.436 113 L N -1.958 119.193 121.223 -0.120 0.000 2.131 113 L HA -0.315 3.947 4.340 -0.130 0.000 0.210 113 L C 1.980 178.857 176.870 0.012 0.000 1.092 113 L CA 2.788 57.555 54.840 -0.123 0.000 0.759 113 L CB -0.558 41.353 42.059 -0.247 0.000 0.903 113 L HN -0.327 7.789 8.230 -0.190 0.000 0.435 114 G N -1.727 107.096 108.800 0.037 0.000 2.421 114 G HA2 -0.404 3.688 3.960 0.221 0.000 0.216 114 G HA3 -0.404 3.510 3.960 -0.076 0.000 0.216 114 G C 0.988 175.957 174.900 0.116 0.000 1.171 114 G CA 2.024 47.170 45.100 0.078 0.000 0.775 114 G HN 0.108 8.404 8.290 0.024 0.009 0.543 115 E N 2.969 123.169 120.200 -0.001 0.000 2.077 115 E HA -0.277 4.282 4.350 0.033 -0.190 0.193 115 E C 2.829 179.469 176.600 0.068 0.000 0.989 115 E CA 2.474 58.888 56.400 0.022 0.000 0.800 115 E CB -0.103 29.592 29.700 -0.009 0.000 0.746 115 E HN -0.649 7.670 8.360 -0.067 0.000 0.452 116 L N -1.727 119.537 121.223 0.067 0.000 2.141 116 L HA -0.244 4.186 4.340 0.151 0.000 0.209 116 L C 2.393 179.271 176.870 0.014 0.000 1.094 116 L CA 2.825 57.721 54.840 0.093 0.000 0.763 116 L CB -0.013 42.105 42.059 0.098 0.000 0.908 116 L HN -0.372 7.888 8.230 0.049 0.000 0.437 117 M N -0.446 119.153 119.600 -0.002 0.000 2.132 117 M HA -0.294 4.273 4.480 -0.147 -0.175 0.263 117 M C 3.251 179.517 176.300 -0.056 0.000 1.065 117 M CA 3.770 59.000 55.300 -0.116 0.000 1.122 117 M CB 0.171 32.602 32.600 -0.282 0.000 1.365 117 M HN 0.024 8.332 8.290 0.029 0.000 0.411 118 E N -0.519 119.781 120.200 0.167 0.000 2.160 118 E HA -0.318 4.244 4.350 0.352 0.000 0.195 118 E C 1.969 178.571 176.600 0.003 0.000 0.991 118 E CA 2.502 59.037 56.400 0.226 0.000 0.810 118 E CB -0.488 29.353 29.700 0.234 0.000 0.742 118 E HN -0.309 8.187 8.360 0.227 0.000 0.466 119 Q N -3.604 116.123 119.800 -0.122 0.000 2.424 119 Q HA 0.009 4.175 4.340 -0.290 0.000 0.204 119 Q C 0.533 176.143 176.000 -0.651 0.000 0.933 119 Q CA 0.150 55.724 55.803 -0.382 0.000 0.929 119 Q CB 0.591 29.076 28.738 -0.421 0.000 1.037 119 Q HN -0.469 7.617 8.270 -0.085 0.133 0.511 120 G N -1.819 106.744 108.800 -0.396 0.000 2.157 120 G HA2 -0.303 3.541 3.960 -0.194 0.000 0.248 120 G HA3 -0.303 3.467 3.960 -0.317 0.000 0.248 120 G C 0.230 175.012 174.900 -0.197 0.000 0.979 120 G CA 0.530 45.447 45.100 -0.306 0.000 0.650 120 G HN -0.420 7.556 8.290 -0.258 0.160 0.529 121 F N -1.295 118.644 119.950 -0.019 0.000 2.664 121 F HA 0.099 4.616 4.527 -0.017 0.000 0.296 121 F C -0.702 175.077 175.800 -0.035 0.000 1.125 121 F CA -0.566 57.422 58.000 -0.020 0.000 1.444 121 F CB 0.803 39.796 39.000 -0.011 0.000 1.114 121 F HN -0.491 7.678 8.300 -0.218 0.000 0.576 122 V N -3.223 116.747 119.914 0.094 0.000 2.735 122 V HA 0.172 4.465 4.120 0.028 -0.156 0.310 122 V C -1.036 175.030 176.094 -0.048 0.000 1.061 122 V CA -2.430 59.880 62.300 0.017 0.000 0.913 122 V CB 4.039 35.855 31.823 -0.011 0.000 1.005 122 V HN -0.922 7.296 8.190 0.046 0.000 0.428 123 A N 6.200 128.988 122.820 -0.054 0.000 2.545 123 A HA 0.062 4.337 4.320 -0.075 0.000 0.253 123 A C -2.030 175.458 177.584 -0.161 0.000 1.074 123 A CA -0.687 51.299 52.037 -0.084 0.000 0.760 123 A CB -1.621 17.340 19.000 -0.064 0.000 1.005 123 A HN 0.103 8.479 8.150 -0.038 -0.248 0.506 124 P HA 0.110 4.240 4.420 -0.483 0.000 0.279 124 P C -1.294 175.781 177.300 -0.376 0.000 1.276 124 P CA -1.445 61.429 63.100 -0.377 0.000 0.801 124 P CB 0.804 32.301 31.700 -0.338 0.000 1.127 125 I N -0.908 119.318 120.570 -0.574 0.000 2.775 125 I HA -0.187 3.736 4.170 -0.412 0.000 0.290 125 I C -1.016 174.970 176.117 -0.218 0.000 1.203 125 I CA -2.741 58.292 61.300 -0.446 0.000 1.433 125 I CB -1.387 36.283 38.000 -0.550 0.000 1.354 125 I HN 0.019 7.711 8.210 -0.865 0.000 0.579 126 P HA -0.045 4.371 4.420 -0.006 0.000 0.266 126 P C -1.239 176.124 177.300 0.105 0.000 1.195 126 P CA -0.149 62.969 63.100 0.029 0.000 0.768 126 P CB 0.611 32.386 31.700 0.125 0.000 0.838 127 A N 2.883 125.750 122.820 0.078 0.000 2.511 127 A HA -0.207 4.183 4.320 0.116 0.000 0.242 127 A C 1.324 178.988 177.584 0.134 0.000 1.069 127 A CA 0.996 53.093 52.037 0.100 0.000 0.763 127 A CB 0.128 19.164 19.000 0.060 0.000 1.001 127 A HN 0.015 8.194 8.150 0.048 0.000 0.498 128 G N 2.900 111.794 108.800 0.156 0.000 2.153 128 G HA2 -0.220 3.811 3.960 0.119 0.000 0.252 128 G HA3 -0.220 3.798 3.960 0.097 0.000 0.252 128 G C -0.659 174.359 174.900 0.196 0.000 0.994 128 G CA 0.277 45.461 45.100 0.138 0.000 0.698 128 G HN 0.294 8.682 8.290 0.163 0.000 0.521 129 Y N 1.313 121.714 120.300 0.169 0.000 2.712 129 Y HA -0.311 4.306 4.550 0.112 0.000 0.333 129 Y C -0.991 175.062 175.900 0.255 0.000 1.225 129 Y CA 1.015 59.224 58.100 0.181 0.000 1.499 129 Y CB 0.825 39.388 38.460 0.171 0.000 1.288 129 Y HN -0.627 7.881 8.280 0.434 0.033 0.575 130 Q N 5.810 125.471 119.800 -0.232 0.000 2.316 130 Q HA 0.292 4.734 4.340 0.169 0.000 0.264 130 Q C -0.952 174.932 176.000 -0.194 0.000 0.987 130 Q CA -1.579 54.188 55.803 -0.060 0.000 0.852 130 Q CB 1.998 30.685 28.738 -0.084 0.000 1.287 130 Q HN 0.223 8.156 8.270 -0.563 0.000 0.448 131 L N 2.419 123.722 121.223 0.134 0.000 2.467 131 L HA -0.016 4.574 4.340 0.182 -0.141 0.270 131 L C 1.222 178.106 176.870 0.024 0.000 1.205 131 L CA -0.249 54.671 54.840 0.133 0.000 0.828 131 L CB 0.642 42.824 42.059 0.205 0.000 1.101 131 L HN 0.199 8.596 8.230 0.278 0.000 0.479 132 S N 1.410 117.122 115.700 0.020 0.000 2.587 132 S HA -0.106 4.350 4.470 -0.023 0.000 0.260 132 S C 1.130 175.738 174.600 0.014 0.000 1.353 132 S CA -0.347 57.852 58.200 -0.002 0.000 0.995 132 S CB 1.603 64.800 63.200 -0.004 0.000 0.912 132 S HN -0.104 8.523 8.310 0.044 -0.290 0.568 133 A N 2.012 124.834 122.820 0.003 0.000 1.865 133 A HA -0.308 4.020 4.320 0.013 0.000 0.217 133 A C 2.112 179.706 177.584 0.015 0.000 1.191 133 A CA 3.503 55.546 52.037 0.009 0.000 0.623 133 A CB -0.792 18.209 19.000 0.001 0.000 0.826 133 A HN 0.627 8.774 8.150 -0.005 0.000 0.444 134 N N -2.045 116.660 118.700 0.008 0.000 2.166 134 N HA -0.290 4.457 4.740 0.011 0.000 0.186 134 N C 1.953 177.477 175.510 0.023 0.000 1.019 134 N CA 3.182 56.237 53.050 0.009 0.000 0.856 134 N CB -0.356 38.128 38.487 -0.006 0.000 0.993 134 N HN 0.113 8.494 8.380 0.001 0.000 0.426 135 A N -0.072 122.764 122.820 0.026 0.000 1.898 135 A HA -0.244 4.101 4.320 0.043 0.000 0.216 135 A C 2.054 179.687 177.584 0.083 0.000 1.181 135 A CA 2.956 55.022 52.037 0.048 0.000 0.620 135 A CB -0.594 18.433 19.000 0.046 0.000 0.819 135 A HN -0.399 7.661 8.150 0.020 0.102 0.442 136 N N -1.210 117.540 118.700 0.083 0.000 2.166 136 N HA -0.316 4.502 4.740 0.130 0.000 0.186 136 N C 2.026 177.580 175.510 0.073 0.000 1.019 136 N CA 2.967 56.074 53.050 0.096 0.000 0.856 136 N CB -0.254 38.282 38.487 0.081 0.000 0.993 136 N HN -0.264 8.158 8.380 0.069 0.000 0.426 137 A N 0.138 122.990 122.820 0.052 0.000 1.933 137 A HA -0.226 4.117 4.320 0.037 0.000 0.218 137 A C 2.197 179.809 177.584 0.047 0.000 1.175 137 A CA 3.001 55.062 52.037 0.041 0.000 0.628 137 A CB -0.687 18.330 19.000 0.028 0.000 0.814 137 A HN -0.664 7.514 8.150 0.046 0.000 0.444 138 V N -0.440 119.511 119.914 0.061 0.000 2.358 138 V HA -0.495 3.661 4.120 0.060 0.000 0.246 138 V C 1.600 177.741 176.094 0.079 0.000 1.047 138 V CA 4.035 66.380 62.300 0.076 0.000 1.035 138 V CB -0.038 31.854 31.823 0.116 0.000 0.658 138 V HN -0.559 7.669 8.190 0.063 0.000 0.452 139 L N -0.544 120.737 121.223 0.097 0.000 2.093 139 L HA -0.327 4.066 4.340 0.089 0.000 0.208 139 L C 1.379 178.288 176.870 0.064 0.000 1.085 139 L CA 2.770 57.668 54.840 0.097 0.000 0.755 139 L CB -0.786 41.363 42.059 0.150 0.000 0.904 139 L HN -0.329 7.965 8.230 0.106 0.000 0.435 140 A N -1.572 121.282 122.820 0.056 0.000 1.908 140 A HA -0.361 3.977 4.320 0.031 0.000 0.218 140 A C 2.024 179.620 177.584 0.020 0.000 1.181 140 A CA 3.096 55.154 52.037 0.034 0.000 0.627 140 A CB -0.855 18.163 19.000 0.030 0.000 0.818 140 A HN -0.023 8.165 8.150 0.064 0.000 0.445 141 T N 1.089 115.655 114.554 0.020 0.000 2.684 141 T HA -0.414 3.938 4.350 0.003 0.000 0.267 141 T C 2.502 177.200 174.700 -0.004 0.000 1.036 141 T CA 4.515 66.619 62.100 0.007 0.000 1.148 141 T CB -0.092 68.781 68.868 0.008 0.000 0.863 141 T HN -0.603 7.654 8.240 0.028 0.000 0.436 142 I N 1.856 122.425 120.570 -0.002 0.000 2.163 142 I HA -0.498 3.651 4.170 -0.034 0.000 0.243 142 I C 1.807 177.910 176.117 -0.022 0.000 1.085 142 I CA 3.875 65.162 61.300 -0.020 0.000 1.347 142 I CB -0.168 37.820 38.000 -0.021 0.000 1.044 142 I HN -0.439 7.777 8.210 0.012 0.000 0.408 143 Q N -3.437 116.358 119.800 -0.008 0.000 2.364 143 Q HA -0.185 4.296 4.340 -0.025 -0.155 0.207 143 Q C 1.643 177.632 176.000 -0.019 0.000 0.970 143 Q CA 1.778 57.572 55.803 -0.015 0.000 0.888 143 Q CB 0.102 28.837 28.738 -0.004 0.000 0.951 143 Q HN -0.256 8.017 8.270 0.004 0.000 0.469 144 G N -3.088 105.704 108.800 -0.015 0.000 2.712 144 G HA2 -0.044 3.908 3.960 -0.015 0.000 0.212 144 G HA3 -0.044 3.910 3.960 -0.011 0.000 0.212 144 G C -0.036 174.852 174.900 -0.020 0.000 1.142 144 G CA -0.188 44.903 45.100 -0.015 0.000 0.789 144 G HN -0.647 7.506 8.290 -0.010 0.131 0.535 145 L N -0.728 120.479 121.223 -0.026 0.000 2.439 145 L HA 0.008 4.334 4.340 -0.023 0.000 0.261 145 L C 0.228 177.077 176.870 -0.035 0.000 1.153 145 L CA -0.621 54.201 54.840 -0.030 0.000 0.808 145 L CB 0.706 42.742 42.059 -0.037 0.000 1.126 145 L HN -0.785 7.277 8.230 -0.029 0.151 0.460 146 E N 0.026 120.209 120.200 -0.030 0.000 2.436 146 E HA -0.156 4.173 4.350 -0.035 0.000 0.262 146 E C 0.778 177.344 176.600 -0.057 0.000 1.063 146 E CA 0.585 56.963 56.400 -0.035 0.000 0.944 146 E CB 0.800 30.486 29.700 -0.023 0.000 0.950 146 E HN 0.180 8.527 8.360 -0.022 0.000 0.444 147 S N 1.811 117.466 115.700 -0.074 0.000 2.383 147 S HA -0.347 4.044 4.470 -0.132 0.000 0.229 147 S C 1.889 176.408 174.600 -0.135 0.000 1.030 147 S CA 3.424 61.551 58.200 -0.123 0.000 1.002 147 S CB -0.183 62.931 63.200 -0.143 0.000 0.829 147 S HN 0.477 8.748 8.310 -0.066 0.000 0.467 148 G N -0.404 108.345 108.800 -0.086 0.000 2.422 148 G HA2 -0.237 3.673 3.960 -0.082 0.000 0.218 148 G HA3 -0.237 3.703 3.960 -0.033 0.000 0.218 148 G C 0.833 175.713 174.900 -0.034 0.000 1.140 148 G CA 1.537 46.601 45.100 -0.060 0.000 0.775 148 G HN 0.531 8.773 8.290 -0.065 0.008 0.545 149 Q N 1.369 121.152 119.800 -0.028 0.000 2.123 149 Q HA -0.331 4.021 4.340 0.019 0.000 0.199 149 Q C 2.647 178.616 176.000 -0.051 0.000 0.966 149 Q CA 3.221 59.015 55.803 -0.014 0.000 0.845 149 Q CB -0.230 28.502 28.738 -0.011 0.000 0.907 149 Q HN -0.567 7.684 8.270 -0.033 0.000 0.439 150 Q N -0.321 119.433 119.800 -0.077 0.000 2.061 150 Q HA -0.322 3.965 4.340 -0.088 0.000 0.204 150 Q C 2.700 178.638 176.000 -0.104 0.000 0.984 150 Q CA 3.377 59.122 55.803 -0.096 0.000 0.846 150 Q CB 0.007 28.679 28.738 -0.111 0.000 0.902 150 Q HN -0.249 7.972 8.270 -0.080 0.000 0.421 151 I N -6.025 114.467 120.570 -0.130 0.000 2.493 151 I HA -0.285 3.833 4.170 -0.086 0.000 0.254 151 I C 1.519 177.623 176.117 -0.022 0.000 1.160 151 I CA 3.281 64.521 61.300 -0.100 0.000 1.445 151 I CB -0.511 37.368 38.000 -0.202 0.000 1.086 151 I HN -0.394 7.723 8.210 -0.155 0.000 0.433 152 T N 3.686 118.234 114.554 -0.011 0.000 2.857 152 T HA -0.306 4.078 4.350 0.056 0.000 0.266 152 T C 1.637 176.323 174.700 -0.024 0.000 1.048 152 T CA 4.982 67.101 62.100 0.031 0.000 1.139 152 T CB -0.145 68.782 68.868 0.098 0.000 0.874 152 T HN -0.835 7.282 8.240 -0.021 0.110 0.455 153 V N 2.703 122.570 119.914 -0.079 0.000 2.295 153 V HA -0.562 3.467 4.120 -0.152 0.000 0.246 153 V C 1.427 177.411 176.094 -0.184 0.000 1.049 153 V CA 4.949 67.161 62.300 -0.146 0.000 1.024 153 V CB -0.269 31.456 31.823 -0.163 0.000 0.648 153 V HN -0.310 7.834 8.190 -0.075 0.000 0.447 154 L N -1.959 119.177 121.223 -0.146 0.000 2.046 154 L HA -0.393 3.801 4.340 -0.242 0.000 0.208 154 L C 2.345 179.149 176.870 -0.110 0.000 1.077 154 L CA 2.855 57.603 54.840 -0.154 0.000 0.747 154 L CB -0.674 41.346 42.059 -0.065 0.000 0.896 154 L HN -0.621 7.541 8.230 -0.113 0.000 0.432 155 L N -0.645 120.547 121.223 -0.051 0.000 1.990 155 L HA -0.477 3.849 4.340 -0.024 0.000 0.213 155 L C 1.254 178.124 176.870 0.001 0.000 1.072 155 L CA 3.658 58.489 54.840 -0.014 0.000 0.755 155 L CB -0.437 41.640 42.059 0.030 0.000 0.889 155 L HN -0.133 8.076 8.230 -0.034 0.000 0.432 156 N N -1.579 117.111 118.700 -0.015 0.000 2.166 156 N HA -0.385 4.381 4.740 0.043 0.000 0.186 156 N C 1.943 177.441 175.510 -0.020 0.000 1.019 156 N CA 3.578 56.629 53.050 0.001 0.000 0.856 156 N CB 0.031 38.511 38.487 -0.012 0.000 0.993 156 N HN -0.358 8.004 8.380 -0.029 0.000 0.426 157 A N 0.184 122.922 122.820 -0.136 0.000 1.908 157 A HA -0.265 4.007 4.320 -0.081 0.000 0.218 157 A C 1.491 179.065 177.584 -0.017 0.000 1.181 157 A CA 2.879 54.808 52.037 -0.179 0.000 0.627 157 A CB -0.412 18.217 19.000 -0.619 0.000 0.818 157 A HN -0.366 7.665 8.150 -0.198 0.000 0.445 158 V N -2.149 117.756 119.914 -0.015 0.000 2.307 158 V HA -0.465 3.725 4.120 0.117 0.000 0.245 158 V C 2.567 178.848 176.094 0.311 0.000 1.045 158 V CA 3.936 66.320 62.300 0.140 0.000 1.024 158 V CB 0.173 32.075 31.823 0.132 0.000 0.651 158 V HN -0.537 7.618 8.190 -0.058 0.000 0.449 159 V N 0.699 120.730 119.914 0.195 0.000 2.515 159 V HA -0.515 3.735 4.120 0.217 0.000 0.250 159 V C 1.664 177.893 176.094 0.225 0.000 1.058 159 V CA 4.344 66.764 62.300 0.199 0.000 1.064 159 V CB -0.366 31.536 31.823 0.131 0.000 0.675 159 V HN -0.142 8.125 8.190 0.128 0.000 0.461 160 D N -2.475 118.037 120.400 0.187 0.000 2.371 160 D HA -0.140 4.582 4.640 0.138 0.000 0.221 160 D C 0.166 176.582 176.300 0.193 0.000 0.986 160 D CA 1.200 55.298 54.000 0.163 0.000 0.899 160 D CB -0.330 40.550 40.800 0.132 0.000 0.902 160 D HN -0.495 7.954 8.370 0.159 0.016 0.530 161 M N -1.747 118.018 119.600 0.274 0.000 2.163 161 M HA -0.304 4.307 4.480 0.122 -0.058 0.305 161 M C 0.136 176.545 176.300 0.181 0.000 1.166 161 M CA 1.492 56.898 55.300 0.177 0.000 1.132 161 M CB 1.766 34.420 32.600 0.090 0.000 1.413 161 M HN -0.892 7.560 8.290 0.350 0.048 0.478 162 G N -3.112 105.689 108.800 0.003 0.000 2.698 162 G HA2 -0.287 3.649 3.960 -0.039 0.000 0.225 162 G HA3 -0.287 3.793 3.960 0.201 0.000 0.225 162 G C -2.208 172.794 174.900 0.170 0.000 1.345 162 G CA -0.611 44.529 45.100 0.066 0.000 0.871 162 G HN -0.191 8.070 8.290 -0.048 0.000 0.540 163 F N -1.050 118.899 119.950 -0.002 0.000 2.579 163 F HA 0.340 4.867 4.527 -0.000 0.000 0.325 163 F C -0.909 174.884 175.800 -0.012 0.000 1.162 163 F CA -0.228 57.765 58.000 -0.011 0.000 0.946 163 F CB 1.971 40.952 39.000 -0.032 0.000 1.211 163 F HN -0.175 8.151 8.300 0.199 0.093 0.447 171 R N 1.489 122.009 120.500 0.033 0.000 2.476 171 R HA 0.594 4.934 4.340 0.001 0.000 0.305 171 R C -0.359 175.978 176.300 0.061 0.000 0.965 171 R CA -0.305 55.822 56.100 0.045 0.000 0.867 171 R CB 1.780 32.097 30.300 0.028 0.000 1.176 171 R HN 0.099 nan 8.270 nan 0.000 0.447 172 I N 4.390 125.023 120.570 0.105 0.000 2.362 172 I HA 0.385 4.555 4.170 0.001 0.000 0.289 172 I C -0.395 175.756 176.117 0.058 0.000 0.994 172 I CA -0.371 60.990 61.300 0.103 0.000 1.158 172 I CB 1.680 39.807 38.000 0.212 0.000 1.315 172 I HN 0.469 nan 8.210 nan 0.000 0.451 173 A N 5.896 128.721 122.820 0.007 0.000 2.532 173 A HA 0.570 4.891 4.320 0.001 0.000 0.290 173 A C -0.707 176.850 177.584 -0.044 0.000 1.143 173 A CA -0.824 51.200 52.037 -0.022 0.000 0.728 173 A CB 1.000 19.988 19.000 -0.019 0.000 1.317 173 A HN 0.460 nan 8.150 nan 0.000 0.414 174 E N 0.953 121.119 120.200 -0.057 0.000 2.404 174 E HA 0.342 4.692 4.350 0.001 0.000 0.261 174 E C -2.197 174.379 176.600 -0.040 0.000 1.074 174 E CA -1.158 55.206 56.400 -0.060 0.000 0.917 174 E CB -0.075 29.583 29.700 -0.069 0.000 0.965 174 E HN 0.378 nan 8.360 nan 0.000 0.433 175 P HA -0.040 nan 4.420 nan 0.000 0.267 175 P C -0.776 176.521 177.300 -0.004 0.000 1.200 175 P CA 0.241 63.331 63.100 -0.018 0.000 0.772 175 P CB 0.385 32.072 31.700 -0.022 0.000 0.855 176 V N 3.748 123.674 119.914 0.019 0.000 2.555 176 V HA 0.087 4.207 4.120 0.001 0.000 0.286 176 V C 0.710 176.836 176.094 0.052 0.000 1.044 176 V CA -0.389 61.950 62.300 0.064 0.000 1.026 176 V CB 0.545 32.427 31.823 0.098 0.000 0.981 176 V HN 0.291 nan 8.190 nan 0.000 0.480 177 V N 5.710 125.662 119.914 0.062 0.000 2.775 177 V HA 0.389 4.509 4.120 0.001 0.000 0.299 177 V C -2.291 173.797 176.094 -0.010 0.000 1.062 177 V CA -1.964 60.341 62.300 0.009 0.000 1.063 177 V CB 0.723 32.539 31.823 -0.011 0.000 0.994 177 V HN 0.397 nan 8.190 nan 0.000 0.483 178 P HA 0.315 nan 4.420 nan 0.000 0.275 178 P C -2.459 174.782 177.300 -0.098 0.000 1.228 178 P CA -0.946 62.123 63.100 -0.052 0.000 0.786 178 P CB 0.046 31.719 31.700 -0.045 0.000 0.927 179 P HA 0.053 nan 4.420 nan 0.000 0.270 179 P C -0.362 176.855 177.300 -0.138 0.000 1.223 179 P CA -0.211 62.777 63.100 -0.187 0.000 0.785 179 P CB 0.319 31.907 31.700 -0.187 0.000 0.923 180 Q N 2.121 121.833 119.800 -0.148 0.000 2.337 180 Q HA 0.019 4.359 4.340 0.001 0.000 0.270 180 Q C -0.022 175.924 176.000 -0.090 0.000 1.002 180 Q CA -0.455 55.283 55.803 -0.109 0.000 0.888 180 Q CB 0.290 28.963 28.738 -0.110 0.000 1.222 180 Q HN 0.460 nan 8.270 nan 0.000 0.400 181 D N 3.311 123.669 120.400 -0.070 0.000 2.488 181 D HA -0.120 4.521 4.640 0.001 0.000 0.238 181 D C 0.558 176.824 176.300 -0.058 0.000 1.138 181 D CA 0.518 54.483 54.000 -0.059 0.000 0.873 181 D CB 0.815 41.587 40.800 -0.047 0.000 1.183 181 D HN 0.963 nan 8.370 nan 0.000 0.458 182 T N 1.418 115.940 114.554 -0.054 0.000 2.685 182 T HA -0.299 4.051 4.350 0.001 0.000 0.268 182 T C 1.644 176.317 174.700 -0.045 0.000 1.034 182 T CA 1.811 63.881 62.100 -0.051 0.000 1.149 182 T CB 0.010 68.852 68.868 -0.043 0.000 0.860 182 T HN 0.452 nan 8.240 nan 0.000 0.449 183 A N 0.532 123.329 122.820 -0.039 0.000 1.902 183 A HA -0.071 4.249 4.320 0.001 0.000 0.217 183 A C 2.422 179.985 177.584 -0.036 0.000 1.181 183 A CA 1.827 53.843 52.037 -0.034 0.000 0.623 183 A CB -0.735 18.247 19.000 -0.030 0.000 0.818 183 A HN 0.390 nan 8.150 nan 0.000 0.443 184 S N -0.480 115.196 115.700 -0.040 0.000 2.481 184 S HA 0.019 4.490 4.470 0.001 0.000 0.231 184 S C 0.946 175.519 174.600 -0.045 0.000 0.996 184 S CA 0.063 58.238 58.200 -0.041 0.000 0.942 184 S CB -0.179 62.995 63.200 -0.044 0.000 0.768 184 S HN 0.539 nan 8.310 nan 0.000 0.520 185 R N 2.587 123.057 120.500 -0.051 0.000 2.537 185 R HA 0.161 4.501 4.340 0.001 0.000 0.280 185 R C 0.540 176.811 176.300 -0.048 0.000 1.058 185 R CA 0.546 56.612 56.100 -0.057 0.000 1.057 185 R CB 0.088 30.349 30.300 -0.066 0.000 0.973 185 R HN 0.479 nan 8.270 nan 0.000 0.438 186 T N -0.254 114.272 114.554 -0.047 0.000 2.927 186 T HA 0.371 4.722 4.350 0.001 0.000 0.281 186 T C -0.435 174.238 174.700 -0.045 0.000 0.998 186 T CA -1.010 61.066 62.100 -0.040 0.000 1.019 186 T CB 1.347 70.196 68.868 -0.032 0.000 1.061 186 T HN 0.028 nan 8.240 nan 0.000 0.518 187 K N 2.536 122.912 120.400 -0.041 0.000 2.324 187 K HA 0.372 4.693 4.320 0.001 0.000 0.253 187 K C -0.367 176.207 176.600 -0.044 0.000 0.932 187 K CA -0.988 55.271 56.287 -0.046 0.000 0.799 187 K CB 2.469 34.943 32.500 -0.044 0.000 1.154 187 K HN 0.646 nan 8.250 nan 0.000 0.425 188 V N -1.035 118.847 119.914 -0.053 0.000 3.003 188 V HA 0.345 4.466 4.120 0.001 0.000 0.305 188 V C -0.251 175.812 176.094 -0.052 0.000 1.078 188 V CA -0.239 62.030 62.300 -0.052 0.000 1.083 188 V CB 1.470 33.249 31.823 -0.072 0.000 1.039 188 V HN 0.354 nan 8.190 nan 0.000 0.481 189 S N 4.301 119.975 115.700 -0.044 0.000 2.532 189 S HA 0.686 5.156 4.470 0.001 0.000 0.299 189 S C -0.819 173.757 174.600 -0.041 0.000 1.105 189 S CA -0.758 57.417 58.200 -0.040 0.000 1.018 189 S CB 0.882 64.066 63.200 -0.027 0.000 1.021 189 S HN 0.532 nan 8.310 nan 0.000 0.483 190 I N 3.661 124.202 120.570 -0.048 0.000 2.447 190 I HA 0.331 4.501 4.170 0.001 0.000 0.287 190 I C -0.011 176.089 176.117 -0.029 0.000 1.023 190 I CA -0.682 60.592 61.300 -0.043 0.000 1.083 190 I CB 1.915 39.872 38.000 -0.072 0.000 1.245 190 I HN 0.578 nan 8.210 nan 0.000 0.434 191 E N 4.394 124.586 120.200 -0.014 0.000 2.465 191 E HA 0.181 4.532 4.350 0.001 0.000 0.260 191 E C 1.086 177.681 176.600 -0.009 0.000 0.980 191 E CA 0.911 57.306 56.400 -0.008 0.000 0.927 191 E CB 0.518 30.220 29.700 0.002 0.000 0.934 191 E HN 0.978 nan 8.360 nan 0.000 0.459 192 G N 3.259 112.053 108.800 -0.009 0.000 2.225 192 G HA2 -0.296 3.665 3.960 0.001 0.000 0.254 192 G HA3 -0.296 3.665 3.960 0.001 0.000 0.254 192 G C 0.223 175.113 174.900 -0.015 0.000 0.988 192 G CA -0.151 44.945 45.100 -0.006 0.000 0.625 192 G HN 0.487 nan 8.290 nan 0.000 0.527 193 V N 1.266 121.162 119.914 -0.031 0.000 2.409 193 V HA 0.387 4.508 4.120 0.001 0.000 0.290 193 V C 0.851 176.907 176.094 -0.063 0.000 1.017 193 V CA 0.061 62.331 62.300 -0.051 0.000 0.841 193 V CB 1.896 33.676 31.823 -0.072 0.000 1.003 193 V HN 0.394 nan 8.190 nan 0.000 0.426 194 T N 1.070 115.588 114.554 -0.060 0.000 3.044 194 T HA 0.049 4.400 4.350 0.001 0.000 0.260 194 T C 0.762 175.414 174.700 -0.079 0.000 1.019 194 T CA -0.467 61.595 62.100 -0.062 0.000 0.921 194 T CB 0.336 69.177 68.868 -0.045 0.000 1.053 194 T HN 0.228 nan 8.240 nan 0.000 0.533 195 N N 2.215 120.855 118.700 -0.099 0.000 2.374 195 N HA -0.041 4.700 4.740 0.001 0.000 0.269 195 N C 1.100 176.527 175.510 -0.139 0.000 1.310 195 N CA 0.151 53.129 53.050 -0.121 0.000 0.877 195 N CB 1.006 39.398 38.487 -0.158 0.000 1.096 195 N HN 0.313 nan 8.380 nan 0.000 0.484 196 A N 4.775 127.531 122.820 -0.107 0.000 1.933 196 A HA -0.158 4.162 4.320 0.001 0.000 0.218 196 A C 1.883 179.399 177.584 -0.114 0.000 1.175 196 A CA 1.522 53.502 52.037 -0.095 0.000 0.628 196 A CB -0.495 18.465 19.000 -0.067 0.000 0.814 196 A HN 0.895 nan 8.150 nan 0.000 0.444 197 T N -0.044 114.425 114.554 -0.140 0.000 2.746 197 T HA -0.091 4.259 4.350 0.001 0.000 0.267 197 T C 1.456 176.014 174.700 -0.236 0.000 1.039 197 T CA 1.186 63.194 62.100 -0.153 0.000 1.142 197 T CB -0.080 68.689 68.868 -0.166 0.000 0.866 197 T HN 0.164 nan 8.240 nan 0.000 0.444 198 V N 1.901 121.568 119.914 -0.412 0.000 2.295 198 V HA -0.217 3.903 4.120 0.001 0.000 0.246 198 V C 1.974 177.901 176.094 -0.278 0.000 1.049 198 V CA 1.327 63.251 62.300 -0.628 0.000 1.024 198 V CB -0.108 31.261 31.823 -0.758 0.000 0.648 198 V HN 0.189 nan 8.190 nan 0.000 0.447 199 L N 0.312 121.416 121.223 -0.198 0.000 2.046 199 L HA -0.193 4.148 4.340 0.001 0.000 0.208 199 L C 2.246 179.071 176.870 -0.075 0.000 1.077 199 L CA 1.187 55.953 54.840 -0.124 0.000 0.747 199 L CB -0.681 41.314 42.059 -0.106 0.000 0.896 199 L HN 0.373 nan 8.230 nan 0.000 0.432 200 N N -0.593 118.071 118.700 -0.060 0.000 2.188 200 N HA -0.220 4.520 4.740 0.001 0.000 0.184 200 N C 1.718 177.232 175.510 0.008 0.000 1.018 200 N CA 1.145 54.176 53.050 -0.032 0.000 0.858 200 N CB -0.351 38.122 38.487 -0.023 0.000 0.989 200 N HN 0.370 nan 8.380 nan 0.000 0.426 201 Y N 1.386 121.634 120.300 -0.087 0.000 2.097 201 Y HA -0.198 4.352 4.550 0.001 0.000 0.282 201 Y C 2.282 178.163 175.900 -0.032 0.000 1.152 201 Y CA 1.728 59.823 58.100 -0.008 0.000 1.136 201 Y CB -0.103 38.404 38.460 0.078 0.000 0.975 201 Y HN -0.066 nan 8.280 nan 0.000 0.498 202 M N 0.036 119.693 119.600 0.096 0.000 2.132 202 M HA -0.192 4.288 4.480 0.001 0.000 0.263 202 M C 1.589 177.824 176.300 -0.107 0.000 1.065 202 M CA 1.621 56.899 55.300 -0.036 0.000 1.122 202 M CB -1.006 31.538 32.600 -0.094 0.000 1.365 202 M HN 0.317 nan 8.290 nan 0.000 0.411 203 D N 0.384 120.728 120.400 -0.094 0.000 2.144 203 D HA -0.088 4.553 4.640 0.001 0.000 0.200 203 D C 1.782 178.000 176.300 -0.136 0.000 0.978 203 D CA 0.878 54.818 54.000 -0.100 0.000 0.833 203 D CB -0.379 40.372 40.800 -0.082 0.000 0.961 203 D HN 0.342 nan 8.370 nan 0.000 0.470 204 N N 0.470 119.075 118.700 -0.158 0.000 2.270 204 N HA -0.092 4.648 4.740 0.001 0.000 0.181 204 N C 1.841 177.176 175.510 -0.293 0.000 1.016 204 N CA 0.206 53.132 53.050 -0.207 0.000 0.870 204 N CB -0.015 38.367 38.487 -0.174 0.000 0.979 204 N HN 0.135 nan 8.380 nan 0.000 0.431 205 L N 2.051 123.087 121.223 -0.312 0.000 2.056 205 L HA 0.014 4.354 4.340 0.001 0.000 0.207 205 L C 1.503 178.259 176.870 -0.190 0.000 1.078 205 L CA 1.511 56.173 54.840 -0.297 0.000 0.749 205 L CB -0.878 40.979 42.059 -0.338 0.000 0.901 205 L HN 0.018 nan 8.230 nan 0.000 0.433 206 N N 0.035 118.650 118.700 -0.143 0.000 2.364 206 N HA -0.075 4.665 4.740 0.001 0.000 0.183 206 N C 1.417 176.847 175.510 -0.134 0.000 1.022 206 N CA 1.178 54.169 53.050 -0.098 0.000 0.883 206 N CB -0.159 38.287 38.487 -0.068 0.000 0.965 206 N HN 0.493 nan 8.380 nan 0.000 0.438 207 A N 0.082 122.788 122.820 -0.191 0.000 2.345 207 A HA 0.141 4.462 4.320 0.001 0.000 0.225 207 A C 0.382 177.773 177.584 -0.322 0.000 1.243 207 A CA -0.254 51.657 52.037 -0.210 0.000 0.875 207 A CB 0.012 18.902 19.000 -0.185 0.000 0.929 207 A HN 0.161 nan 8.150 nan 0.000 0.502 208 N N 0.524 118.952 118.700 -0.454 0.000 2.714 208 N HA -0.165 4.576 4.740 0.001 0.000 0.250 208 N C -0.541 174.257 175.510 -1.187 0.000 1.117 208 N CA 1.302 53.809 53.050 -0.906 0.000 0.719 208 N CB -0.975 37.199 38.487 -0.523 0.000 1.081 208 N HN 0.613 nan 8.380 nan 0.000 0.557 209 D N -0.069 119.859 120.400 -0.786 0.000 2.563 209 D HA 0.179 4.819 4.640 0.001 0.000 0.222 209 D C 0.846 176.891 176.300 -0.425 0.000 1.145 209 D CA -0.499 53.195 54.000 -0.510 0.000 1.001 209 D CB -0.473 40.160 40.800 -0.279 0.000 1.049 209 D HN 0.081 nan 8.370 nan 0.000 0.515 210 F N 0.367 120.246 119.950 -0.119 0.000 2.259 210 F HA -0.023 4.505 4.527 0.001 0.000 0.298 210 F C 2.016 177.813 175.800 -0.005 0.000 1.088 210 F CA 0.268 58.194 58.000 -0.124 0.000 1.358 210 F CB -0.193 38.786 39.000 -0.035 0.000 1.040 210 F HN 0.174 nan 8.300 nan 0.000 0.505 211 D N -0.143 120.346 120.400 0.148 0.000 2.144 211 D HA -0.126 4.515 4.640 0.001 0.000 0.200 211 D C 1.983 178.341 176.300 0.096 0.000 0.978 211 D CA 1.526 55.599 54.000 0.123 0.000 0.833 211 D CB -0.604 40.243 40.800 0.078 0.000 0.961 211 D HN 0.385 nan 8.370 nan 0.000 0.470 212 T N 0.505 115.082 114.554 0.038 0.000 2.812 212 T HA -0.085 4.265 4.350 0.001 0.000 0.264 212 T C 1.659 176.408 174.700 0.082 0.000 1.042 212 T CA 0.235 62.358 62.100 0.037 0.000 1.140 212 T CB 0.169 69.027 68.868 -0.017 0.000 0.870 212 T HN -0.065 nan 8.240 nan 0.000 0.445 213 L N 1.859 123.116 121.223 0.057 0.000 2.042 213 L HA -0.104 4.237 4.340 0.001 0.000 0.210 213 L C 2.030 179.133 176.870 0.387 0.000 1.076 213 L CA 1.264 56.169 54.840 0.107 0.000 0.749 213 L CB -0.513 41.459 42.059 -0.145 0.000 0.893 213 L HN 0.105 nan 8.230 nan 0.000 0.432 214 I N -0.190 120.614 120.570 0.390 0.000 2.493 214 I HA -0.216 3.955 4.170 0.001 0.000 0.254 214 I C 2.230 178.616 176.117 0.447 0.000 1.160 214 I CA 1.257 62.847 61.300 0.484 0.000 1.445 214 I CB -0.456 37.737 38.000 0.321 0.000 1.086 214 I HN 0.395 nan 8.210 nan 0.000 0.433 215 E N -0.088 120.293 120.200 0.303 0.000 2.333 215 E HA -0.165 4.185 4.350 0.001 0.000 0.198 215 E C 2.031 178.771 176.600 0.232 0.000 1.007 215 E CA 0.780 57.316 56.400 0.227 0.000 0.845 215 E CB -0.177 29.608 29.700 0.142 0.000 0.766 215 E HN 0.525 nan 8.360 nan 0.000 0.507 216 L N -0.124 121.274 121.223 0.291 0.000 2.418 216 L HA 0.049 4.390 4.340 0.001 0.000 0.218 216 L C 0.602 177.529 176.870 0.095 0.000 1.125 216 L CA 0.044 54.976 54.840 0.153 0.000 0.835 216 L CB -0.023 42.097 42.059 0.102 0.000 0.953 216 L HN -0.009 nan 8.230 nan 0.000 0.454 217 F N 0.656 120.731 119.950 0.208 0.000 2.371 217 F HA 0.222 4.749 4.527 0.000 0.000 0.329 217 F C 1.424 177.328 175.800 0.172 0.000 1.107 217 F CA -1.006 57.118 58.000 0.206 0.000 1.137 217 F CB 0.662 39.786 39.000 0.206 0.000 1.214 217 F HN 0.042 nan 8.300 nan 0.000 0.536 218 T N -1.444 113.326 114.554 0.360 0.000 2.802 218 T HA 0.098 4.449 4.350 0.001 0.000 0.305 218 T C 0.951 175.815 174.700 0.274 0.000 1.053 218 T CA -0.763 61.515 62.100 0.296 0.000 1.058 218 T CB 0.672 69.752 68.868 0.354 0.000 0.988 218 T HN 0.399 nan 8.240 nan 0.000 0.539 219 S N 1.321 117.143 115.700 0.203 0.000 2.399 219 S HA -0.109 4.362 4.470 0.001 0.000 0.231 219 S C 1.067 175.748 174.600 0.135 0.000 1.022 219 S CA 1.267 59.559 58.200 0.153 0.000 0.983 219 S CB -0.279 62.991 63.200 0.118 0.000 0.803 219 S HN 0.849 nan 8.310 nan 0.000 0.480 220 D N 0.781 121.280 120.400 0.165 0.000 2.368 220 D HA 0.220 4.860 4.640 0.001 0.000 0.218 220 D C 0.749 177.093 176.300 0.073 0.000 1.112 220 D CA -0.194 53.878 54.000 0.119 0.000 0.834 220 D CB -0.666 40.227 40.800 0.156 0.000 0.953 220 D HN 0.225 nan 8.370 nan 0.000 0.505 221 G N -0.086 108.804 108.800 0.149 0.000 2.594 221 G HA2 0.472 4.432 3.960 0.001 0.000 0.243 221 G HA3 0.472 4.432 3.960 0.001 0.000 0.243 221 G C -0.409 174.548 174.900 0.095 0.000 1.229 221 G CA -0.011 45.191 45.100 0.169 0.000 0.843 221 G HN 0.419 nan 8.290 nan 0.000 0.578 222 A N 0.317 123.199 122.820 0.102 0.000 2.469 222 A HA 0.777 5.097 4.320 0.001 0.000 0.299 222 A C -1.072 176.514 177.584 0.005 0.000 1.098 222 A CA -0.668 51.385 52.037 0.026 0.000 0.737 222 A CB 1.896 20.931 19.000 0.059 0.000 1.312 222 A HN 1.168 nan 8.150 nan 0.000 0.414 223 L N 0.565 121.703 121.223 -0.143 0.000 2.409 223 L HA 0.610 4.950 4.340 0.001 0.000 0.272 223 L C -0.586 176.105 176.870 -0.299 0.000 0.980 223 L CA -0.276 54.450 54.840 -0.191 0.000 0.826 223 L CB 1.858 43.853 42.059 -0.108 0.000 1.268 223 L HN 0.837 nan 8.230 nan 0.000 0.407 224 Q N 6.605 126.186 119.800 -0.365 0.000 2.394 224 Q HA 0.516 4.856 4.340 0.001 0.000 0.259 224 Q C -2.539 173.320 176.000 -0.235 0.000 1.021 224 Q CA -1.933 53.713 55.803 -0.261 0.000 0.805 224 Q CB 1.824 30.466 28.738 -0.160 0.000 1.226 224 Q HN 0.375 nan 8.270 nan 0.000 0.476 225 P HA 0.136 nan 4.420 nan 0.000 0.274 225 P C -2.404 174.788 177.300 -0.179 0.000 1.256 225 P CA -1.683 61.328 63.100 -0.149 0.000 0.795 225 P CB -0.463 31.170 31.700 -0.112 0.000 1.038 226 P HA -0.029 nan 4.420 nan 0.000 0.262 226 P C 0.111 177.205 177.300 -0.344 0.000 1.199 226 P CA 0.585 63.374 63.100 -0.518 0.000 0.763 226 P CB -0.133 31.250 31.700 -0.528 0.000 0.790 227 F N 0.305 120.241 119.950 -0.023 0.000 2.953 227 F HA -0.251 4.276 4.527 0.000 0.000 0.292 227 F C 0.663 176.454 175.800 -0.015 0.000 0.747 227 F CA 0.886 58.878 58.000 -0.013 0.000 1.222 227 F CB -2.201 36.794 39.000 -0.009 0.000 1.457 227 F HN 0.352 nan 8.300 nan 0.000 0.383 228 Q N 0.237 120.072 119.800 0.059 0.000 2.359 228 Q HA 0.368 4.709 4.340 0.001 0.000 0.275 228 Q C 0.604 176.596 176.000 -0.014 0.000 1.082 228 Q CA -0.996 54.817 55.803 0.016 0.000 0.849 228 Q CB 1.283 29.997 28.738 -0.041 0.000 1.377 228 Q HN -0.270 nan 8.270 nan 0.000 0.452 229 R N 0.929 121.415 120.500 -0.022 0.000 2.637 229 R HA 0.336 4.676 4.340 0.001 0.000 0.269 229 R C -1.899 174.368 176.300 -0.055 0.000 1.089 229 R CA -2.360 53.729 56.100 -0.018 0.000 1.177 229 R CB -1.075 29.216 30.300 -0.015 0.000 1.091 229 R HN 0.300 nan 8.270 nan 0.000 0.540 230 P HA 0.095 nan 4.420 nan 0.000 0.266 230 P C -0.295 176.945 177.300 -0.100 0.000 1.195 230 P CA 0.377 63.466 63.100 -0.018 0.000 0.768 230 P CB 0.338 32.108 31.700 0.117 0.000 0.838 231 I N 4.133 124.588 120.570 -0.191 0.000 2.315 231 I HA 0.264 4.434 4.170 0.001 0.000 0.291 231 I C 0.201 176.211 176.117 -0.177 0.000 1.006 231 I CA -0.413 60.750 61.300 -0.229 0.000 1.265 231 I CB 0.669 38.432 38.000 -0.395 0.000 1.387 231 I HN 0.077 nan 8.210 nan 0.000 0.475 232 V N 6.895 126.734 119.914 -0.125 0.000 2.459 232 V HA 0.702 4.822 4.120 0.001 0.000 0.295 232 V C 0.239 176.284 176.094 -0.083 0.000 1.029 232 V CA -0.433 61.815 62.300 -0.086 0.000 0.874 232 V CB 1.797 33.591 31.823 -0.049 0.000 0.985 232 V HN 0.860 nan 8.190 nan 0.000 0.438 233 G N 4.638 113.396 108.800 -0.070 0.000 2.712 233 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 233 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 233 G C -0.104 174.742 174.900 -0.090 0.000 1.181 233 G CA -0.560 44.514 45.100 -0.044 0.000 0.762 233 G HN 0.650 nan 8.290 nan 0.000 0.641 234 K N 0.102 120.476 120.400 -0.044 0.000 2.097 234 K HA -0.114 4.207 4.320 0.001 0.000 0.206 234 K C 2.297 178.848 176.600 -0.081 0.000 1.049 234 K CA 1.685 57.931 56.287 -0.068 0.000 0.933 234 K CB -0.003 32.512 32.500 0.025 0.000 0.717 234 K HN 0.682 nan 8.250 nan 0.000 0.442 235 E N 1.117 121.289 120.200 -0.048 0.000 2.038 235 E HA -0.226 4.125 4.350 0.001 0.000 0.195 235 E C 1.624 178.178 176.600 -0.077 0.000 1.000 235 E CA 1.352 57.727 56.400 -0.041 0.000 0.803 235 E CB 0.081 29.768 29.700 -0.022 0.000 0.750 235 E HN 0.221 nan 8.360 nan 0.000 0.448 236 N N 0.641 119.282 118.700 -0.098 0.000 2.188 236 N HA -0.120 4.621 4.740 0.001 0.000 0.184 236 N C 1.934 177.330 175.510 -0.189 0.000 1.018 236 N CA 0.879 53.858 53.050 -0.119 0.000 0.858 236 N CB -0.058 38.360 38.487 -0.116 0.000 0.989 236 N HN 0.298 nan 8.380 nan 0.000 0.426 237 V N 0.462 120.196 119.914 -0.301 0.000 2.453 237 V HA -0.190 3.930 4.120 0.001 0.000 0.247 237 V C 1.992 177.707 176.094 -0.630 0.000 1.048 237 V CA 0.706 62.677 62.300 -0.548 0.000 1.049 237 V CB 0.036 31.405 31.823 -0.757 0.000 0.672 237 V HN 0.042 nan 8.190 nan 0.000 0.457 238 L N 0.796 121.826 121.223 -0.322 0.000 2.046 238 L HA -0.180 4.160 4.340 0.001 0.000 0.208 238 L C 2.583 179.398 176.870 -0.093 0.000 1.077 238 L CA 1.674 56.462 54.840 -0.086 0.000 0.747 238 L CB -0.582 41.498 42.059 0.035 0.000 0.896 238 L HN 0.127 nan 8.230 nan 0.000 0.432 239 R N -1.435 119.009 120.500 -0.094 0.000 2.083 239 R HA -0.263 4.077 4.340 0.001 0.000 0.237 239 R C 2.341 178.595 176.300 -0.078 0.000 1.137 239 R CA 2.101 58.161 56.100 -0.066 0.000 0.951 239 R CB -0.645 29.633 30.300 -0.038 0.000 0.851 239 R HN 0.425 nan 8.270 nan 0.000 0.434 240 F N 0.566 120.361 119.950 -0.259 0.000 2.102 240 F HA -0.195 4.333 4.527 0.002 0.000 0.298 240 F C 1.588 177.256 175.800 -0.219 0.000 1.105 240 F CA 1.358 59.210 58.000 -0.247 0.000 1.239 240 F CB -0.424 38.386 39.000 -0.316 0.000 0.991 240 F HN -0.042 nan 8.300 nan 0.000 0.474 241 F N 0.971 120.698 119.950 -0.372 0.000 2.069 241 F HA -0.174 4.354 4.527 0.002 0.000 0.298 241 F C 2.629 177.770 175.800 -1.098 0.000 1.113 241 F CA 1.777 59.333 58.000 -0.739 0.000 1.214 241 F CB -1.332 37.282 39.000 -0.643 0.000 0.978 241 F HN -0.082 nan 8.300 nan 0.000 0.474 242 R N -0.114 120.029 120.500 -0.595 0.000 2.115 242 R HA -0.117 4.223 4.340 0.001 0.000 0.230 242 R C 2.002 178.124 176.300 -0.297 0.000 1.111 242 R CA 1.384 57.191 56.100 -0.489 0.000 0.976 242 R CB -0.331 29.854 30.300 -0.192 0.000 0.870 242 R HN 0.396 nan 8.270 nan 0.000 0.445 243 E N 0.159 120.204 120.200 -0.259 0.000 2.170 243 E HA -0.006 4.345 4.350 0.001 0.000 0.191 243 E C 1.743 178.227 176.600 -0.193 0.000 0.981 243 E CA 0.630 56.930 56.400 -0.167 0.000 0.830 243 E CB 0.415 30.057 29.700 -0.097 0.000 0.775 243 E HN 0.393 nan 8.360 nan 0.000 0.470 244 E N -1.039 118.948 120.200 -0.355 0.000 2.536 244 E HA 0.242 4.592 4.350 0.001 0.000 0.220 244 E C 0.988 177.401 176.600 -0.312 0.000 0.876 244 E CA -0.173 56.017 56.400 -0.350 0.000 1.190 244 E CB 0.702 30.067 29.700 -0.557 0.000 1.191 244 E HN 0.117 nan 8.360 nan 0.000 0.557 245 C N 2.185 121.274 119.300 -0.352 0.000 2.760 245 C HA 0.275 4.735 4.460 0.001 0.000 0.293 245 C C 0.560 175.588 174.990 0.064 0.000 1.383 245 C CA -0.444 58.482 59.018 -0.153 0.000 1.771 245 C CB -0.926 26.756 27.740 -0.096 0.000 2.353 245 C HN 0.261 nan 8.230 nan 0.000 0.578 246 Q N 1.622 121.459 119.800 0.062 0.000 2.293 246 Q HA 0.191 4.532 4.340 0.001 0.000 0.251 246 Q C 0.041 176.082 176.000 0.069 0.000 0.930 246 Q CA 0.096 56.011 55.803 0.188 0.000 0.893 246 Q CB 0.455 29.266 28.738 0.121 0.000 1.215 246 Q HN 0.374 nan 8.270 nan 0.000 0.425 247 N N 0.364 119.093 118.700 0.047 0.000 2.776 247 N HA -0.178 4.562 4.740 0.001 0.000 0.250 247 N C -0.865 174.651 175.510 0.010 0.000 1.112 247 N CA 0.674 53.718 53.050 -0.010 0.000 0.733 247 N CB -1.503 36.949 38.487 -0.059 0.000 1.097 247 N HN 0.505 nan 8.380 nan 0.000 0.558 248 L N 0.227 121.479 121.223 0.048 0.000 2.453 248 L HA 0.260 4.600 4.340 0.001 0.000 0.261 248 L C 1.044 177.952 176.870 0.064 0.000 1.179 248 L CA 0.091 54.978 54.840 0.078 0.000 0.813 248 L CB 0.587 42.718 42.059 0.120 0.000 1.110 248 L HN -0.002 nan 8.230 nan 0.000 0.466 249 K N 2.070 122.523 120.400 0.088 0.000 2.483 249 K HA 0.443 4.764 4.320 0.001 0.000 0.256 249 K C -1.579 175.101 176.600 0.134 0.000 0.961 249 K CA -0.719 55.617 56.287 0.081 0.000 0.873 249 K CB 0.988 33.527 32.500 0.064 0.000 1.107 249 K HN 0.284 nan 8.250 nan 0.000 0.432 250 L N 5.862 127.170 121.223 0.142 0.000 2.276 250 L HA 0.397 4.738 4.340 0.001 0.000 0.286 250 L C -0.099 176.856 176.870 0.142 0.000 1.061 250 L CA 0.025 55.002 54.840 0.227 0.000 0.807 250 L CB 1.155 43.352 42.059 0.230 0.000 1.177 250 L HN 0.566 nan 8.230 nan 0.000 0.429 251 I N 5.164 125.856 120.570 0.204 0.000 2.833 251 I HA 0.257 4.428 4.170 0.001 0.000 0.286 251 I C -2.226 173.980 176.117 0.148 0.000 1.287 251 I CA -1.535 59.841 61.300 0.128 0.000 1.046 251 I CB 0.722 38.789 38.000 0.113 0.000 1.612 251 I HN 0.399 nan 8.210 nan 0.000 0.585 252 P HA 0.173 nan 4.420 nan 0.000 0.271 252 P C -0.166 177.160 177.300 0.042 0.000 1.218 252 P CA 0.166 63.277 63.100 0.018 0.000 0.780 252 P CB 1.775 33.320 31.700 -0.258 0.000 0.901 253 E N 1.835 122.084 120.200 0.080 0.000 2.288 253 E HA 0.084 4.435 4.350 0.001 0.000 0.200 253 E C 0.660 177.279 176.600 0.032 0.000 0.880 253 E CA 0.159 56.590 56.400 0.052 0.000 0.971 253 E CB 0.368 30.108 29.700 0.067 0.000 0.954 253 E HN 0.516 nan 8.360 nan 0.000 0.489 254 R N -0.327 120.198 120.500 0.042 0.000 2.734 254 R HA 0.728 5.068 4.340 0.001 0.000 0.271 254 R C -0.719 175.595 176.300 0.023 0.000 1.021 254 R CA -0.914 55.200 56.100 0.023 0.000 0.893 254 R CB 1.521 31.835 30.300 0.024 0.000 1.244 254 R HN 0.079 nan 8.270 nan 0.000 0.464 255 G N 0.305 109.109 108.800 0.007 0.000 2.687 255 G HA2 0.582 4.543 3.960 0.001 0.000 0.291 255 G HA3 0.582 4.543 3.960 0.001 0.000 0.291 255 G C -1.933 172.968 174.900 0.001 0.000 1.420 255 G CA -0.940 44.158 45.100 -0.003 0.000 0.796 255 G HN 0.603 nan 8.290 nan 0.000 0.485 256 V N -0.432 119.482 119.914 0.001 0.000 2.888 256 V HA 0.614 4.734 4.120 0.001 0.000 0.309 256 V C -1.317 174.846 176.094 0.116 0.000 1.114 256 V CA -0.945 61.388 62.300 0.055 0.000 0.940 256 V CB 2.422 34.290 31.823 0.076 0.000 1.021 256 V HN 0.634 nan 8.190 nan 0.000 0.426 257 T N 6.608 121.238 114.554 0.126 0.000 2.841 257 T HA 0.482 4.833 4.350 0.001 0.000 0.285 257 T C -1.486 173.299 174.700 0.142 0.000 0.991 257 T CA -0.515 61.669 62.100 0.140 0.000 0.966 257 T CB 1.229 70.138 68.868 0.067 0.000 0.962 257 T HN 0.302 nan 8.240 nan 0.000 0.438 258 E N 3.759 124.056 120.200 0.161 0.000 2.383 258 E HA 0.322 4.672 4.350 0.001 0.000 0.275 258 E C -2.656 173.982 176.600 0.063 0.000 0.918 258 E CA -2.248 54.208 56.400 0.094 0.000 0.764 258 E CB 2.492 32.232 29.700 0.066 0.000 1.252 258 E HN 0.260 nan 8.360 nan 0.000 0.449 259 P HA 0.186 nan 4.420 nan 0.000 0.272 259 P C -1.178 176.132 177.300 0.017 0.000 1.223 259 P CA -0.043 63.082 63.100 0.041 0.000 0.784 259 P CB 1.158 32.877 31.700 0.032 0.000 0.923 260 A N 1.755 124.607 122.820 0.053 0.000 2.443 260 A HA 0.475 4.796 4.320 0.001 0.000 0.278 260 A C -0.217 177.399 177.584 0.054 0.000 1.252 260 A CA -0.780 51.260 52.037 0.005 0.000 0.816 260 A CB 0.535 19.536 19.000 0.001 0.000 1.369 260 A HN 0.535 nan 8.150 nan 0.000 0.446 261 E N 0.550 120.746 120.200 -0.007 0.000 2.408 261 E HA 0.232 4.583 4.350 0.001 0.000 0.259 261 E C -0.883 175.851 176.600 0.223 0.000 1.110 261 E CA 0.310 56.761 56.400 0.085 0.000 0.929 261 E CB 0.134 29.880 29.700 0.077 0.000 0.971 261 E HN 0.483 nan 8.360 nan 0.000 0.438 262 D N 0.734 121.238 120.400 0.173 0.000 2.837 262 D HA -0.195 4.446 4.640 0.001 0.000 0.230 262 D C 0.740 177.240 176.300 0.333 0.000 1.152 262 D CA 1.429 55.549 54.000 0.199 0.000 0.736 262 D CB -1.576 39.283 40.800 0.099 0.000 1.084 262 D HN 0.901 nan 8.370 nan 0.000 0.429 263 G N -1.583 107.361 108.800 0.240 0.000 2.162 263 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 263 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 263 G C 0.332 175.347 174.900 0.192 0.000 0.976 263 G CA 0.352 45.554 45.100 0.170 0.000 0.655 263 G HN 0.404 nan 8.290 nan 0.000 0.533 264 F N 0.836 120.824 119.950 0.062 0.000 2.399 264 F HA 0.642 5.170 4.527 0.002 0.000 0.313 264 F C 1.306 177.137 175.800 0.053 0.000 1.202 264 F CA 0.078 58.123 58.000 0.076 0.000 1.192 264 F CB 0.726 39.808 39.000 0.138 0.000 1.256 264 F HN -0.009 nan 8.300 nan 0.000 0.558 265 T N 1.210 115.896 114.554 0.219 0.000 2.893 265 T HA 0.318 4.669 4.350 0.001 0.000 0.293 265 T C -1.421 173.400 174.700 0.202 0.000 1.027 265 T CA -0.845 61.347 62.100 0.152 0.000 0.988 265 T CB 1.385 70.305 68.868 0.087 0.000 1.043 265 T HN 0.365 nan 8.240 nan 0.000 0.461 266 Q N 4.422 124.333 119.800 0.184 0.000 2.337 266 Q HA 0.716 5.057 4.340 0.001 0.000 0.266 266 Q C -1.468 174.804 176.000 0.454 0.000 1.023 266 Q CA -0.913 55.064 55.803 0.291 0.000 0.829 266 Q CB 2.078 30.868 28.738 0.086 0.000 1.306 266 Q HN 0.492 nan 8.270 nan 0.000 0.449 267 I N 1.792 122.684 120.570 0.537 0.000 2.533 267 I HA 0.430 4.600 4.170 0.001 0.000 0.290 267 I C -0.894 175.336 176.117 0.188 0.000 1.056 267 I CA -0.851 60.661 61.300 0.354 0.000 1.057 267 I CB 2.427 40.521 38.000 0.157 0.000 1.240 267 I HN 0.656 nan 8.210 nan 0.000 0.423 268 K N 7.055 127.285 120.400 -0.284 0.000 2.292 268 K HA 0.706 5.026 4.320 0.001 0.000 0.257 268 K C -1.702 174.820 176.600 -0.131 0.000 0.940 268 K CA -0.555 55.421 56.287 -0.517 0.000 0.811 268 K CB 1.857 33.527 32.500 -1.383 0.000 1.120 268 K HN 0.606 nan 8.250 nan 0.000 0.428 269 V N 5.423 125.391 119.914 0.090 0.000 2.604 269 V HA 0.375 4.496 4.120 0.001 0.000 0.305 269 V C -0.441 175.840 176.094 0.312 0.000 1.043 269 V CA -0.796 61.612 62.300 0.180 0.000 0.888 269 V CB 2.405 34.346 31.823 0.196 0.000 0.995 269 V HN 0.844 nan 8.190 nan 0.000 0.429 270 T N 1.830 116.520 114.554 0.225 0.000 2.924 270 T HA 0.823 5.174 4.350 0.001 0.000 0.291 270 T C -0.239 174.642 174.700 0.302 0.000 1.045 270 T CA -0.843 61.402 62.100 0.241 0.000 1.015 270 T CB 2.872 71.796 68.868 0.092 0.000 1.103 270 T HN 0.635 nan 8.240 nan 0.000 0.496 271 G N 1.780 110.764 108.800 0.307 0.000 2.392 271 G HA2 0.358 4.319 3.960 0.001 0.000 0.260 271 G HA3 0.358 4.319 3.960 0.001 0.000 0.260 271 G C -2.082 172.946 174.900 0.213 0.000 1.226 271 G CA -0.931 44.340 45.100 0.285 0.000 0.913 271 G HN 0.615 nan 8.290 nan 0.000 0.483 272 K N -0.651 119.889 120.400 0.234 0.000 2.395 272 K HA 0.766 5.087 4.320 0.001 0.000 0.247 272 K C -1.421 175.309 176.600 0.217 0.000 0.973 272 K CA -0.812 55.567 56.287 0.153 0.000 0.828 272 K CB 3.165 35.730 32.500 0.108 0.000 1.272 272 K HN 0.435 nan 8.250 nan 0.000 0.439 273 V N 1.830 121.830 119.914 0.142 0.000 2.841 273 V HA 0.262 4.382 4.120 0.001 0.000 0.310 273 V C -1.518 174.654 176.094 0.131 0.000 1.090 273 V CA -0.961 61.443 62.300 0.172 0.000 0.930 273 V CB 1.164 33.089 31.823 0.170 0.000 1.014 273 V HN 0.067 nan 8.190 nan 0.000 0.425 274 Q N 4.649 124.533 119.800 0.140 0.000 2.337 274 Q HA 0.373 4.714 4.340 0.001 0.000 0.266 274 Q C -0.569 175.523 176.000 0.154 0.000 1.023 274 Q CA -0.863 55.024 55.803 0.140 0.000 0.829 274 Q CB 1.175 29.984 28.738 0.118 0.000 1.306 274 Q HN -0.107 nan 8.270 nan 0.000 0.449 275 T N 1.106 115.782 114.554 0.203 0.000 2.907 275 T HA 0.345 4.695 4.350 0.001 0.000 0.284 275 T C -1.559 173.243 174.700 0.170 0.000 1.004 275 T CA -3.051 59.181 62.100 0.220 0.000 1.063 275 T CB 1.008 70.084 68.868 0.347 0.000 0.992 275 T HN 0.118 nan 8.240 nan 0.000 0.483 276 P HA -0.071 nan 4.420 nan 0.000 0.228 276 P C 0.426 177.622 177.300 -0.172 0.000 1.151 276 P CA 0.803 63.848 63.100 -0.093 0.000 0.770 276 P CB -0.002 31.571 31.700 -0.212 0.000 0.786 277 W N -0.812 120.429 121.300 -0.099 0.000 2.465 277 W HA -0.073 4.588 4.660 0.001 0.000 0.268 277 W C 1.932 178.033 176.519 -0.697 0.000 1.242 277 W CA 0.411 57.535 57.345 -0.367 0.000 1.248 277 W CB -0.373 28.863 29.460 -0.372 0.000 1.118 277 W HN -0.135 nan 8.180 nan 0.000 0.587 278 F N -2.203 117.884 119.950 0.228 0.000 2.871 278 F HA 0.158 4.685 4.527 0.000 0.000 0.344 278 F C 1.065 176.917 175.800 0.086 0.000 1.078 278 F CA -0.779 57.308 58.000 0.145 0.000 1.149 278 F CB -0.128 38.948 39.000 0.126 0.000 1.087 278 F HN -0.383 nan 8.300 nan 0.000 0.557 279 G N 1.279 110.189 108.800 0.184 0.000 2.582 279 G HA2 -0.142 3.819 3.960 0.001 0.000 0.288 279 G HA3 -0.142 3.819 3.960 0.001 0.000 0.288 279 G C 0.561 175.540 174.900 0.131 0.000 1.247 279 G CA -0.579 44.590 45.100 0.115 0.000 0.972 279 G HN -0.273 nan 8.290 nan 0.000 0.557 280 G N 1.264 110.120 108.800 0.094 0.000 2.848 280 G HA2 0.138 4.099 3.960 0.001 0.000 0.208 280 G HA3 0.138 4.099 3.960 0.001 0.000 0.208 280 G C 0.381 175.331 174.900 0.083 0.000 1.152 280 G CA -0.700 44.448 45.100 0.080 0.000 0.789 280 G HN 0.233 nan 8.290 nan 0.000 0.531 281 N N -0.009 118.759 118.700 0.113 0.000 2.457 281 N HA 0.038 4.779 4.740 0.001 0.000 0.180 281 N C -0.047 175.500 175.510 0.061 0.000 1.050 281 N CA 0.096 53.204 53.050 0.097 0.000 0.906 281 N CB 0.430 39.001 38.487 0.139 0.000 0.968 281 N HN 0.027 nan 8.380 nan 0.000 0.445 282 V N 0.412 120.375 119.914 0.081 0.000 2.482 282 V HA 0.169 4.290 4.120 0.001 0.000 0.295 282 V C -0.391 175.731 176.094 0.047 0.000 1.026 282 V CA -0.461 61.844 62.300 0.008 0.000 0.856 282 V CB 1.984 33.748 31.823 -0.098 0.000 1.001 282 V HN -0.628 nan 8.190 nan 0.000 0.424 283 G N 5.667 114.485 108.800 0.029 0.000 2.415 283 G HA2 0.338 4.298 3.960 0.001 0.000 0.317 283 G HA3 0.338 4.298 3.960 0.001 0.000 0.317 283 G C -0.379 174.539 174.900 0.028 0.000 1.152 283 G CA -0.400 44.727 45.100 0.045 0.000 0.956 283 G HN 0.025 nan 8.290 nan 0.000 0.458 284 M N 2.585 122.205 119.600 0.034 0.000 2.235 284 M HA 0.121 4.601 4.480 0.001 0.000 0.351 284 M C 0.349 176.646 176.300 -0.005 0.000 1.178 284 M CA -0.369 54.936 55.300 0.009 0.000 1.143 284 M CB 1.095 33.701 32.600 0.010 0.000 1.530 284 M HN -0.079 nan 8.290 nan 0.000 0.461 285 N N 4.222 122.911 118.700 -0.019 0.000 2.408 285 N HA 0.255 4.995 4.740 0.001 0.000 0.257 285 N C -0.925 174.528 175.510 -0.096 0.000 1.064 285 N CA -0.115 52.917 53.050 -0.030 0.000 0.952 285 N CB 0.378 38.857 38.487 -0.014 0.000 1.093 285 N HN 0.055 nan 8.380 nan 0.000 0.490 286 I N 2.037 122.513 120.570 -0.157 0.000 2.647 286 I HA 0.271 4.441 4.170 0.001 0.000 0.295 286 I C 0.166 176.054 176.117 -0.382 0.000 1.078 286 I CA -0.688 60.381 61.300 -0.385 0.000 1.048 286 I CB 1.685 39.278 38.000 -0.678 0.000 1.239 286 I HN -0.144 nan 8.210 nan 0.000 0.421 287 A N 6.143 128.723 122.820 -0.399 0.000 2.355 287 A HA 0.770 5.090 4.320 0.001 0.000 0.324 287 A C -1.466 175.897 177.584 -0.369 0.000 1.117 287 A CA -0.605 51.293 52.037 -0.231 0.000 0.785 287 A CB 1.287 20.209 19.000 -0.129 0.000 1.254 287 A HN 0.683 nan 8.150 nan 0.000 0.453 288 W N 1.308 122.539 121.300 -0.115 0.000 2.529 288 W HA 0.513 5.173 4.660 0.001 0.000 0.321 288 W C -0.238 176.130 176.519 -0.251 0.000 1.047 288 W CA -0.517 56.682 57.345 -0.243 0.000 1.216 288 W CB 1.683 31.008 29.460 -0.225 0.000 1.357 288 W HN 0.648 nan 8.180 nan 0.000 0.489 289 R N 2.799 123.229 120.500 -0.117 0.000 2.388 289 R HA 0.415 4.755 4.340 0.001 0.000 0.314 289 R C -1.134 175.176 176.300 0.017 0.000 0.959 289 R CA -0.660 55.470 56.100 0.051 0.000 0.851 289 R CB 1.332 31.756 30.300 0.207 0.000 1.168 289 R HN 0.232 nan 8.270 nan 0.000 0.472 290 F N 2.687 122.746 119.950 0.182 0.000 2.422 290 F HA 0.407 4.935 4.527 0.001 0.000 0.333 290 F C -0.077 175.891 175.800 0.280 0.000 1.095 290 F CA -1.073 57.014 58.000 0.144 0.000 1.038 290 F CB 1.412 40.423 39.000 0.019 0.000 1.156 290 F HN 0.197 nan 8.300 nan 0.000 0.483 291 L N 5.101 126.636 121.223 0.519 0.000 2.343 291 L HA 0.567 4.907 4.340 0.001 0.000 0.278 291 L C -1.397 175.785 176.870 0.520 0.000 0.996 291 L CA -0.414 54.732 54.840 0.511 0.000 0.831 291 L CB 0.877 43.267 42.059 0.552 0.000 1.232 291 L HN 0.465 nan 8.230 nan 0.000 0.413 292 L N 4.616 126.062 121.223 0.371 0.000 2.325 292 L HA 0.547 4.887 4.340 0.001 0.000 0.278 292 L C 0.058 176.875 176.870 -0.087 0.000 1.023 292 L CA -0.979 53.964 54.840 0.170 0.000 0.811 292 L CB 1.623 43.712 42.059 0.050 0.000 1.249 292 L HN 0.736 nan 8.230 nan 0.000 0.431 293 N N 3.152 121.621 118.700 -0.384 0.000 2.327 293 N HA 0.235 4.975 4.740 0.001 0.000 0.257 293 N C -2.257 172.876 175.510 -0.628 0.000 1.281 293 N CA -1.747 50.590 53.050 -1.188 0.000 0.942 293 N CB -0.153 37.807 38.487 -0.878 0.000 1.199 293 N HN 0.181 nan 8.380 nan 0.000 0.532 294 P HA -0.019 nan 4.420 nan 0.000 0.222 294 P C 0.136 177.339 177.300 -0.162 0.000 1.147 294 P CA 1.274 64.219 63.100 -0.257 0.000 0.790 294 P CB 0.173 31.768 31.700 -0.175 0.000 0.780 295 E N -1.676 118.428 120.200 -0.160 0.000 2.489 295 E HA 0.249 4.599 4.350 0.001 0.000 0.193 295 E C 1.398 177.951 176.600 -0.079 0.000 1.057 295 E CA 0.574 56.919 56.400 -0.091 0.000 0.866 295 E CB -0.703 28.961 29.700 -0.060 0.000 0.916 295 E HN 0.130 nan 8.360 nan 0.000 0.500 296 G N 0.423 109.160 108.800 -0.104 0.000 2.157 296 G HA2 -0.237 3.723 3.960 0.001 0.000 0.239 296 G HA3 -0.237 3.723 3.960 0.001 0.000 0.239 296 G C 0.143 175.008 174.900 -0.059 0.000 0.982 296 G CA -0.203 44.849 45.100 -0.079 0.000 0.650 296 G HN 0.015 nan 8.290 nan 0.000 0.527 297 K N 0.327 120.701 120.400 -0.044 0.000 2.144 297 K HA 0.521 4.841 4.320 0.001 0.000 0.270 297 K C 0.835 177.458 176.600 0.038 0.000 1.005 297 K CA -0.730 55.560 56.287 0.005 0.000 0.932 297 K CB 1.089 33.622 32.500 0.055 0.000 1.021 297 K HN 0.298 nan 8.250 nan 0.000 0.462 298 I N 3.489 124.044 120.570 -0.024 0.000 2.363 298 I HA -0.016 4.154 4.170 0.001 0.000 0.292 298 I C 1.229 177.480 176.117 0.224 0.000 1.075 298 I CA -0.064 61.221 61.300 -0.025 0.000 1.333 298 I CB 0.057 37.733 38.000 -0.539 0.000 1.415 298 I HN 0.553 nan 8.210 nan 0.000 0.502 299 F N 9.284 129.393 119.950 0.265 0.000 2.335 299 F HA -0.015 4.512 4.527 -0.001 0.000 0.296 299 F C -0.199 175.886 175.800 0.475 0.000 1.091 299 F CA 0.099 58.340 58.000 0.401 0.000 1.399 299 F CB 0.362 39.705 39.000 0.571 0.000 1.067 299 F HN 0.039 nan 8.300 nan 0.000 0.520 300 F N 1.494 121.597 119.950 0.256 0.000 2.622 300 F HA 0.313 4.841 4.527 0.001 0.000 0.318 300 F C -2.048 173.819 175.800 0.111 0.000 1.135 300 F CA -1.464 56.599 58.000 0.105 0.000 1.015 300 F CB 1.376 40.434 39.000 0.097 0.000 1.275 300 F HN -0.789 nan 8.300 nan 0.000 0.457 301 V N 6.232 125.789 119.914 -0.595 0.000 2.577 301 V HA 0.819 4.939 4.120 0.001 0.000 0.303 301 V C -1.509 174.019 176.094 -0.944 0.000 1.042 301 V CA -0.624 61.257 62.300 -0.699 0.000 0.872 301 V CB 1.546 32.974 31.823 -0.658 0.000 0.998 301 V HN 0.859 nan 8.190 nan 0.000 0.423 302 A N 7.002 129.369 122.820 -0.756 0.000 2.312 302 A HA 0.793 5.114 4.320 0.001 0.000 0.326 302 A C -1.159 176.223 177.584 -0.338 0.000 1.172 302 A CA -0.528 51.224 52.037 -0.475 0.000 0.821 302 A CB 1.101 20.018 19.000 -0.138 0.000 1.166 302 A HN 0.536 nan 8.150 nan 0.000 0.493 303 I N 2.279 122.663 120.570 -0.311 0.000 2.389 303 I HA 0.333 4.504 4.170 0.001 0.000 0.288 303 I C -0.952 174.928 176.117 -0.394 0.000 0.999 303 I CA -0.015 61.044 61.300 -0.402 0.000 1.129 303 I CB 1.961 39.772 38.000 -0.315 0.000 1.288 303 I HN 0.482 nan 8.210 nan 0.000 0.444 304 D N 5.958 126.102 120.400 -0.427 0.000 2.362 304 D HA 0.383 5.023 4.640 0.001 0.000 0.247 304 D C -0.792 175.278 176.300 -0.383 0.000 1.050 304 D CA -0.533 53.226 54.000 -0.402 0.000 0.839 304 D CB 2.934 43.573 40.800 -0.268 0.000 1.283 304 D HN 0.178 nan 8.370 nan 0.000 0.477 305 L N 2.961 123.940 121.223 -0.407 0.000 2.290 305 L HA 0.319 4.660 4.340 0.001 0.000 0.284 305 L C -0.405 176.416 176.870 -0.081 0.000 1.078 305 L CA -0.022 54.703 54.840 -0.192 0.000 0.815 305 L CB 0.309 42.343 42.059 -0.042 0.000 1.162 305 L HN 0.163 nan 8.230 nan 0.000 0.435 306 L N 5.094 126.282 121.223 -0.058 0.000 2.379 306 L HA 0.340 4.681 4.340 0.001 0.000 0.269 306 L C 1.669 178.552 176.870 0.022 0.000 1.084 306 L CA -0.183 54.644 54.840 -0.022 0.000 0.802 306 L CB 1.003 43.041 42.059 -0.035 0.000 1.175 306 L HN 0.511 nan 8.230 nan 0.000 0.448 307 A N 1.799 124.638 122.820 0.031 0.000 1.972 307 A HA -0.074 4.247 4.320 0.001 0.000 0.219 307 A C 0.552 178.150 177.584 0.023 0.000 1.169 307 A CA 0.995 53.054 52.037 0.038 0.000 0.635 307 A CB 0.049 19.070 19.000 0.035 0.000 0.810 307 A HN 0.482 nan 8.150 nan 0.000 0.446 308 S N -3.307 112.402 115.700 0.015 0.000 2.636 308 S HA 0.337 4.807 4.470 0.001 0.000 0.266 308 S C -2.619 171.986 174.600 0.008 0.000 1.147 308 S CA -0.681 57.525 58.200 0.010 0.000 0.815 308 S CB -0.218 62.988 63.200 0.010 0.000 1.119 308 S HN -0.596 nan 8.310 nan 0.000 0.470 309 P HA 0.035 nan 4.420 nan 0.000 0.225 309 P C 0.705 178.013 177.300 0.012 0.000 1.148 309 P CA 0.981 64.087 63.100 0.010 0.000 0.779 309 P CB -0.096 31.611 31.700 0.010 0.000 0.780 310 K N -0.611 119.796 120.400 0.012 0.000 2.288 310 K HA -0.014 4.307 4.320 0.001 0.000 0.201 310 K C 1.073 177.681 176.600 0.014 0.000 1.048 310 K CA 0.519 56.814 56.287 0.013 0.000 0.956 310 K CB -0.126 32.382 32.500 0.013 0.000 0.746 310 K HN 0.160 nan 8.250 nan 0.000 0.461 311 E N 0.000 120.208 120.200 0.013 0.000 2.725 311 E HA 0.000 4.350 4.350 0.001 0.000 0.291 311 E CA 0.000 56.407 56.400 0.011 0.000 0.976 311 E CB 0.000 29.704 29.700 0.006 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440