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 1lqg_1_A DATA FIRST_RESID 3 DATA SEQUENCE NELTWHDVLA EEKQQPYFLN TLQTVASERQ SGVTIYPPQK DVFNAFRFTE DATA SEQUENCE LGDVKVVILG QDPYHGPGQA HGLAFSVRPG IAIPPSLLNM YKELENTIPG DATA SEQUENCE FTRPNHGYLE SWARQGVLLL NTVLTVRAGQ AHSHASLGWE TFTDKVISLI DATA SEQUENCE NQHREGVVFL LWGSHAQKKG AIIDKQRHHV LKAPHPSPLS AHRGFFGCNH DATA SEQUENCE FVLANQWLEQ RGETPIDWMP VLPAES 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.548 175.510 0.064 0.000 1.280 3 N CA 0.000 53.069 53.050 0.031 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 E N -0.025 120.243 120.200 0.113 0.000 0.936 4 E HA 0.044 4.393 4.350 -0.002 0.000 0.278 4 E C 0.730 177.419 176.600 0.149 0.000 0.848 4 E CA 1.317 57.845 56.400 0.213 0.000 0.960 4 E CB -1.735 28.129 29.700 0.273 0.000 0.813 4 E HN 2.121 nan 8.360 nan 0.000 0.302 5 L N -0.846 120.424 121.223 0.078 0.000 3.288 5 L HA 0.668 5.007 4.340 -0.002 0.000 0.293 5 L C 0.161 176.892 176.870 -0.231 0.000 1.294 5 L CA -0.289 54.513 54.840 -0.062 0.000 1.006 5 L CB 0.736 42.788 42.059 -0.012 0.000 1.407 5 L HN 0.296 nan 8.230 nan 0.000 0.592 6 T N -1.899 112.345 114.554 -0.517 0.000 2.681 6 T HA 0.335 4.684 4.350 -0.002 0.000 0.296 6 T C -1.511 172.772 174.700 -0.695 0.000 1.157 6 T CA -0.332 61.431 62.100 -0.562 0.000 1.025 6 T CB 1.283 70.021 68.868 -0.217 0.000 1.441 6 T HN 0.299 nan 8.240 nan 0.000 0.504 7 W N 2.872 124.018 121.300 -0.256 0.000 1.496 7 W HA 0.221 4.881 4.660 -0.001 0.000 0.422 7 W C 0.920 177.340 176.519 -0.164 0.000 0.638 7 W CA -0.266 56.964 57.345 -0.191 0.000 2.105 7 W CB -0.142 29.278 29.460 -0.066 0.000 1.639 7 W HN 0.796 nan 8.180 nan 0.000 0.304 8 H N -2.577 116.576 119.070 0.138 0.000 3.854 8 H HA 0.017 4.571 4.556 -0.002 0.000 0.264 8 H C 0.171 175.519 175.328 0.032 0.000 1.170 8 H CA -0.535 55.546 56.048 0.055 0.000 1.167 8 H CB -0.875 28.908 29.762 0.034 0.000 1.558 8 H HN -0.015 nan 8.280 nan 0.000 0.751 9 D N 2.977 123.334 120.400 -0.073 0.000 2.356 9 D HA 0.206 4.845 4.640 -0.002 0.000 0.272 9 D C 1.687 178.013 176.300 0.043 0.000 1.337 9 D CA 0.903 54.900 54.000 -0.004 0.000 0.970 9 D CB 0.498 41.145 40.800 -0.254 0.000 1.092 9 D HN 0.645 nan 8.370 nan 0.000 0.516 10 V N 2.012 121.980 119.914 0.090 0.000 0.417 10 V HA -0.436 3.683 4.120 -0.002 0.000 0.090 10 V C 1.875 177.983 176.094 0.024 0.000 2.688 10 V CA 2.307 64.636 62.300 0.049 0.000 3.781 10 V CB -1.684 nan 31.823 nan 0.000 1.055 10 V HN 0.500 nan 8.190 nan 0.000 1.103 11 L N 0.659 121.897 121.223 0.025 0.000 2.642 11 L HA 0.330 4.669 4.340 -0.002 0.000 0.236 11 L C 2.390 179.220 176.870 -0.066 0.000 1.169 11 L CA 1.974 56.788 54.840 -0.044 0.000 0.851 11 L CB -0.481 41.562 42.059 -0.026 0.000 0.968 11 L HN 0.876 nan 8.230 nan 0.000 0.453 12 A N -1.930 120.888 122.820 -0.002 0.000 2.197 12 A HA 0.103 4.422 4.320 -0.002 0.000 0.210 12 A C 2.081 179.644 177.584 -0.035 0.000 1.180 12 A CA 0.368 52.400 52.037 -0.010 0.000 0.846 12 A CB 0.129 19.146 19.000 0.029 0.000 0.884 12 A HN 0.361 nan 8.150 nan 0.000 0.487 13 E N -0.601 119.580 120.200 -0.032 0.000 2.306 13 E HA 0.060 4.409 4.350 -0.002 0.000 0.201 13 E C 0.646 177.207 176.600 -0.064 0.000 0.874 13 E CA 0.064 56.448 56.400 -0.027 0.000 0.972 13 E CB 0.260 29.966 29.700 0.011 0.000 0.957 13 E HN 0.222 nan 8.360 nan 0.000 0.492 14 E N 0.957 121.108 120.200 -0.083 0.000 2.322 14 E HA 0.005 4.354 4.350 -0.002 0.000 0.195 14 E C 0.288 176.572 176.600 -0.527 0.000 1.198 14 E CA 0.462 56.779 56.400 -0.138 0.000 1.132 14 E CB 0.168 29.865 29.700 -0.006 0.000 1.213 14 E HN 0.135 nan 8.360 nan 0.000 0.450 15 K N -0.895 119.252 120.400 -0.421 0.000 2.588 15 K HA 0.138 4.457 4.320 -0.002 0.000 0.216 15 K C 1.250 177.779 176.600 -0.119 0.000 1.382 15 K CA -0.060 55.937 56.287 -0.484 0.000 1.008 15 K CB 0.875 33.160 32.500 -0.358 0.000 1.138 15 K HN -0.080 nan 8.250 nan 0.000 0.619 16 Q N 0.504 120.234 119.800 -0.116 0.000 2.378 16 Q HA 0.122 4.461 4.340 -0.002 0.000 0.229 16 Q C -0.061 175.906 176.000 -0.055 0.000 0.882 16 Q CA 0.295 56.065 55.803 -0.056 0.000 0.936 16 Q CB 0.855 29.568 28.738 -0.042 0.000 1.092 16 Q HN 0.106 nan 8.270 nan 0.000 0.535 17 Q N 1.007 120.753 119.800 -0.089 0.000 2.330 17 Q HA -0.008 4.331 4.340 -0.002 0.000 0.279 17 Q C -1.791 174.138 176.000 -0.118 0.000 1.024 17 Q CA -0.883 54.877 55.803 -0.071 0.000 0.900 17 Q CB 1.018 29.724 28.738 -0.053 0.000 1.221 17 Q HN -0.002 nan 8.270 nan 0.000 0.396 18 P HA -0.226 nan 4.420 nan 0.000 0.216 18 P C 0.615 177.885 177.300 -0.049 0.000 1.153 18 P CA 1.543 64.625 63.100 -0.030 0.000 0.858 18 P CB -0.232 31.480 31.700 0.021 0.000 0.789 19 Y N -1.755 118.554 120.300 0.015 0.000 2.165 19 Y HA -0.213 4.336 4.550 -0.002 0.000 0.286 19 Y C 2.191 178.068 175.900 -0.040 0.000 1.155 19 Y CA 1.102 59.196 58.100 -0.011 0.000 1.164 19 Y CB -1.592 36.885 38.460 0.028 0.000 0.978 19 Y HN -0.116 nan 8.280 nan 0.000 0.513 20 F N 0.304 119.528 119.950 -1.209 0.000 2.163 20 F HA -0.076 4.450 4.527 -0.001 0.000 0.297 20 F C 1.957 177.438 175.800 -0.531 0.000 1.094 20 F CA 0.992 58.422 58.000 -0.949 0.000 1.290 20 F CB -0.334 38.045 39.000 -1.035 0.000 1.017 20 F HN 0.142 nan 8.300 nan 0.000 0.483 21 L N 1.000 122.068 121.223 -0.257 0.000 2.012 21 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 21 L C 1.954 178.653 176.870 -0.285 0.000 1.073 21 L CA 1.970 56.675 54.840 -0.225 0.000 0.748 21 L CB -1.417 40.573 42.059 -0.116 0.000 0.891 21 L HN 0.199 nan 8.230 nan 0.000 0.431 22 N N -1.972 116.582 118.700 -0.244 0.000 2.120 22 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 22 N C 1.546 176.869 175.510 -0.311 0.000 1.024 22 N CA 1.530 54.451 53.050 -0.215 0.000 0.852 22 N CB -0.095 38.307 38.487 -0.141 0.000 1.003 22 N HN 0.341 nan 8.380 nan 0.000 0.424 23 T N 1.571 115.854 114.554 -0.452 0.000 2.652 23 T HA -0.115 4.235 4.350 -0.002 0.000 0.267 23 T C 1.864 176.183 174.700 -0.634 0.000 1.039 23 T CA 0.796 62.504 62.100 -0.653 0.000 1.153 23 T CB -0.314 67.926 68.868 -1.047 0.000 0.863 23 T HN 0.031 nan 8.240 nan 0.000 0.428 24 L N 1.191 122.009 121.223 -0.676 0.000 2.013 24 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 24 L C 2.592 179.311 176.870 -0.252 0.000 1.073 24 L CA 1.772 56.349 54.840 -0.439 0.000 0.753 24 L CB -1.043 40.759 42.059 -0.429 0.000 0.890 24 L HN 0.367 nan 8.230 nan 0.000 0.432 25 Q N -2.083 117.577 119.800 -0.234 0.000 2.046 25 Q HA -0.208 4.131 4.340 -0.002 0.000 0.200 25 Q C 2.193 178.106 176.000 -0.145 0.000 0.975 25 Q CA 1.931 57.642 55.803 -0.154 0.000 0.836 25 Q CB -0.492 28.166 28.738 -0.133 0.000 0.896 25 Q HN 0.428 nan 8.270 nan 0.000 0.428 26 T N -0.044 114.398 114.554 -0.186 0.000 2.849 26 T HA -0.119 4.230 4.350 -0.002 0.000 0.270 26 T C 1.697 176.299 174.700 -0.164 0.000 1.066 26 T CA 0.915 62.913 62.100 -0.171 0.000 1.130 26 T CB -0.041 68.702 68.868 -0.208 0.000 0.864 26 T HN 0.052 nan 8.240 nan 0.000 0.481 27 V N 0.822 120.627 119.914 -0.182 0.000 2.446 27 V HA 0.109 4.228 4.120 -0.002 0.000 0.244 27 V C 2.837 178.912 176.094 -0.032 0.000 1.039 27 V CA 1.301 63.539 62.300 -0.104 0.000 1.045 27 V CB -0.953 30.836 31.823 -0.057 0.000 0.681 27 V HN 0.526 nan 8.190 nan 0.000 0.459 28 A N -0.318 122.471 122.820 -0.052 0.000 1.883 28 A HA -0.263 4.057 4.320 -0.002 0.000 0.217 28 A C 2.562 180.131 177.584 -0.026 0.000 1.186 28 A CA 2.481 54.500 52.037 -0.030 0.000 0.624 28 A CB -0.859 18.115 19.000 -0.043 0.000 0.822 28 A HN 0.492 nan 8.150 nan 0.000 0.444 29 S N -0.669 115.007 115.700 -0.040 0.000 2.343 29 S HA -0.225 4.245 4.470 -0.002 0.000 0.219 29 S C 1.928 176.518 174.600 -0.017 0.000 1.033 29 S CA 1.676 59.857 58.200 -0.031 0.000 1.014 29 S CB -0.510 62.666 63.200 -0.041 0.000 0.915 29 S HN 0.614 nan 8.310 nan 0.000 0.435 30 E N 0.605 120.798 120.200 -0.011 0.000 2.108 30 E HA -0.241 4.108 4.350 -0.002 0.000 0.203 30 E C 2.479 179.086 176.600 0.011 0.000 1.022 30 E CA 1.557 57.966 56.400 0.015 0.000 0.823 30 E CB -0.205 29.533 29.700 0.063 0.000 0.744 30 E HN 0.509 nan 8.360 nan 0.000 0.456 31 R N 0.421 120.927 120.500 0.010 0.000 2.096 31 R HA -0.194 4.145 4.340 -0.002 0.000 0.229 31 R C 2.550 178.844 176.300 -0.010 0.000 1.134 31 R CA 1.581 57.679 56.100 -0.003 0.000 0.917 31 R CB -0.613 29.688 30.300 0.001 0.000 0.832 31 R HN 0.256 nan 8.270 nan 0.000 0.430 32 Q N 0.584 120.379 119.800 -0.008 0.000 2.308 32 Q HA -0.173 4.166 4.340 -0.002 0.000 0.209 32 Q C 2.029 178.022 176.000 -0.010 0.000 0.985 32 Q CA 1.903 57.700 55.803 -0.010 0.000 0.881 32 Q CB -0.095 28.637 28.738 -0.010 0.000 0.917 32 Q HN 0.492 nan 8.270 nan 0.000 0.443 33 S N -1.037 114.657 115.700 -0.010 0.000 2.481 33 S HA 0.129 4.598 4.470 -0.002 0.000 0.231 33 S C 1.417 176.011 174.600 -0.010 0.000 0.996 33 S CA 1.232 59.426 58.200 -0.009 0.000 0.942 33 S CB 0.055 63.250 63.200 -0.007 0.000 0.768 33 S HN 0.601 nan 8.310 nan 0.000 0.520 34 G N -0.664 108.129 108.800 -0.013 0.000 2.617 34 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.197 34 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.197 34 G C 0.384 175.269 174.900 -0.024 0.000 1.017 34 G CA 0.137 45.228 45.100 -0.016 0.000 0.713 34 G HN 1.372 nan 8.290 nan 0.000 0.481 35 V N 2.717 122.618 119.914 -0.022 0.000 2.637 35 V HA 0.681 4.800 4.120 -0.002 0.000 0.296 35 V C 0.725 176.780 176.094 -0.065 0.000 1.046 35 V CA 1.089 63.368 62.300 -0.036 0.000 1.066 35 V CB 1.460 33.273 31.823 -0.017 0.000 0.968 35 V HN 1.120 nan 8.190 nan 0.000 0.483 36 T N 7.515 121.998 114.554 -0.117 0.000 2.762 36 T HA 0.479 4.829 4.350 -0.002 0.000 0.303 36 T C -0.177 174.341 174.700 -0.303 0.000 0.977 36 T CA -0.484 61.492 62.100 -0.207 0.000 0.961 36 T CB -0.423 68.285 68.868 -0.267 0.000 0.944 36 T HN 0.619 nan 8.240 nan 0.000 0.481 37 I N 4.393 124.841 120.570 -0.204 0.000 2.886 37 I HA 0.246 4.415 4.170 -0.002 0.000 0.299 37 I C 0.712 176.667 176.117 -0.271 0.000 1.044 37 I CA -0.727 60.481 61.300 -0.152 0.000 1.310 37 I CB 0.807 38.831 38.000 0.040 0.000 1.441 37 I HN 0.614 nan 8.210 nan 0.000 0.578 38 Y N 3.129 123.436 120.300 0.012 0.000 2.226 38 Y HA 0.136 4.685 4.550 -0.002 0.000 0.281 38 Y C -1.499 174.409 175.900 0.013 0.000 1.107 38 Y CA -0.044 58.066 58.100 0.016 0.000 1.109 38 Y CB -1.251 37.223 38.460 0.023 0.000 1.047 38 Y HN 0.314 nan 8.280 nan 0.000 0.494 39 P HA 0.024 nan 4.420 nan 0.000 0.257 39 P C -2.594 174.753 177.300 0.079 0.000 1.189 39 P CA -0.730 62.431 63.100 0.102 0.000 0.780 39 P CB 0.031 31.715 31.700 -0.028 0.000 0.772 40 P HA -0.088 nan 4.420 nan 0.000 0.263 40 P C 1.196 178.532 177.300 0.059 0.000 1.175 40 P CA 0.306 63.454 63.100 0.079 0.000 0.761 40 P CB 0.402 32.160 31.700 0.096 0.000 0.794 41 Q N 4.371 124.204 119.800 0.054 0.000 2.197 41 Q HA -0.292 4.047 4.340 -0.002 0.000 0.211 41 Q C 2.337 178.390 176.000 0.088 0.000 0.993 41 Q CA 2.910 58.753 55.803 0.067 0.000 0.883 41 Q CB -1.089 27.690 28.738 0.069 0.000 0.916 41 Q HN 0.516 nan 8.270 nan 0.000 0.418 42 K N 0.068 120.518 120.400 0.083 0.000 2.209 42 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 42 K C 1.576 178.234 176.600 0.096 0.000 1.048 42 K CA 1.754 58.098 56.287 0.094 0.000 0.940 42 K CB -0.440 32.111 32.500 0.084 0.000 0.729 42 K HN 0.393 nan 8.250 nan 0.000 0.451 43 D N -0.391 120.055 120.400 0.077 0.000 2.338 43 D HA 0.028 4.667 4.640 -0.002 0.000 0.208 43 D C 1.918 178.199 176.300 -0.031 0.000 0.997 43 D CA 0.775 54.809 54.000 0.057 0.000 0.880 43 D CB 0.161 41.020 40.800 0.097 0.000 0.980 43 D HN 0.114 nan 8.370 nan 0.000 0.509 44 V N 0.781 120.641 119.914 -0.089 0.000 2.353 44 V HA -0.291 3.828 4.120 -0.002 0.000 0.260 44 V C 1.579 177.348 176.094 -0.542 0.000 1.091 44 V CA 1.613 63.703 62.300 -0.349 0.000 1.088 44 V CB -0.582 30.983 31.823 -0.430 0.000 0.672 44 V HN 0.163 nan 8.190 nan 0.000 0.455 45 F N -0.418 119.537 119.950 0.008 0.000 2.639 45 F HA 0.270 4.796 4.527 -0.002 0.000 0.302 45 F C 1.695 177.481 175.800 -0.023 0.000 1.097 45 F CA -0.289 57.773 58.000 0.103 0.000 1.294 45 F CB -0.929 38.174 39.000 0.171 0.000 1.027 45 F HN 0.114 nan 8.300 nan 0.000 0.550 46 N N 0.824 119.474 118.700 -0.083 0.000 2.133 46 N HA -0.293 4.446 4.740 -0.002 0.000 0.193 46 N C 2.193 177.445 175.510 -0.430 0.000 1.012 46 N CA 1.073 53.899 53.050 -0.374 0.000 0.871 46 N CB -0.079 38.215 38.487 -0.322 0.000 1.011 46 N HN 0.346 nan 8.380 nan 0.000 0.435 47 A N 0.771 123.393 122.820 -0.329 0.000 1.917 47 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 47 A C 1.664 179.005 177.584 -0.405 0.000 1.182 47 A CA 1.443 53.241 52.037 -0.398 0.000 0.633 47 A CB -0.804 17.801 19.000 -0.658 0.000 0.819 47 A HN 0.298 nan 8.150 nan 0.000 0.448 48 F N -1.195 118.667 119.950 -0.147 0.000 2.512 48 F HA 0.144 4.670 4.527 -0.002 0.000 0.296 48 F C 2.317 178.121 175.800 0.007 0.000 1.110 48 F CA 0.988 58.842 58.000 -0.243 0.000 1.446 48 F CB -0.280 38.346 39.000 -0.624 0.000 1.092 48 F HN 0.073 nan 8.300 nan 0.000 0.554 49 R N -0.173 120.366 120.500 0.065 0.000 2.066 49 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 49 R C 1.793 178.147 176.300 0.090 0.000 1.131 49 R CA 1.547 57.648 56.100 0.003 0.000 0.955 49 R CB -0.332 29.825 30.300 -0.239 0.000 0.851 49 R HN 0.135 nan 8.270 nan 0.000 0.432 50 F N -0.940 119.106 119.950 0.160 0.000 2.456 50 F HA 0.090 4.616 4.527 -0.002 0.000 0.298 50 F C 0.999 176.890 175.800 0.151 0.000 1.104 50 F CA 0.656 58.739 58.000 0.138 0.000 1.435 50 F CB -0.077 38.987 39.000 0.107 0.000 1.078 50 F HN -0.105 nan 8.300 nan 0.000 0.546 51 T N -0.098 114.664 114.554 0.346 0.000 3.008 51 T HA 0.319 4.668 4.350 -0.002 0.000 0.328 51 T C -0.729 174.237 174.700 0.443 0.000 1.020 51 T CA -0.615 61.672 62.100 0.312 0.000 1.043 51 T CB 0.300 69.317 68.868 0.250 0.000 1.010 51 T HN -0.028 nan 8.240 nan 0.000 0.466 52 E N 2.848 123.240 120.200 0.321 0.000 2.404 52 E HA 0.218 4.567 4.350 -0.002 0.000 0.261 52 E C 1.330 177.861 176.600 -0.116 0.000 1.074 52 E CA -0.488 56.027 56.400 0.191 0.000 0.917 52 E CB 0.622 30.360 29.700 0.062 0.000 0.965 52 E HN 0.547 nan 8.360 nan 0.000 0.433 53 L N 3.624 124.322 121.223 -0.874 0.000 2.064 53 L HA -0.130 4.209 4.340 -0.002 0.000 0.216 53 L C 1.741 178.387 176.870 -0.374 0.000 1.077 53 L CA 2.834 57.097 54.840 -0.962 0.000 0.766 53 L CB -0.937 40.276 42.059 -1.410 0.000 0.890 53 L HN 0.709 nan 8.230 nan 0.000 0.435 54 G N -2.023 106.624 108.800 -0.256 0.000 2.572 54 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 54 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 54 G C 1.058 175.930 174.900 -0.046 0.000 1.133 54 G CA 0.606 45.636 45.100 -0.117 0.000 0.791 54 G HN 0.469 nan 8.290 nan 0.000 0.538 55 D N 0.121 120.506 120.400 -0.025 0.000 2.354 55 D HA 0.045 4.685 4.640 -0.002 0.000 0.209 55 D C 1.005 177.322 176.300 0.030 0.000 1.015 55 D CA -0.028 53.983 54.000 0.018 0.000 0.867 55 D CB 0.547 41.377 40.800 0.050 0.000 0.933 55 D HN 0.029 nan 8.370 nan 0.000 0.520 56 V N 2.098 122.027 119.914 0.026 0.000 2.441 56 V HA -0.082 4.037 4.120 -0.002 0.000 0.279 56 V C 1.474 177.572 176.094 0.007 0.000 0.990 56 V CA 0.815 63.130 62.300 0.026 0.000 1.116 56 V CB 0.588 32.427 31.823 0.026 0.000 0.977 56 V HN -0.007 nan 8.190 nan 0.000 0.470 57 K N 3.430 123.833 120.400 0.006 0.000 2.240 57 K HA 0.268 4.587 4.320 -0.002 0.000 0.202 57 K C 0.129 176.728 176.600 -0.002 0.000 1.053 57 K CA 0.423 56.727 56.287 0.028 0.000 0.973 57 K CB 0.815 33.329 32.500 0.023 0.000 0.924 57 K HN 0.481 nan 8.250 nan 0.000 0.477 58 V N 1.217 121.110 119.914 -0.036 0.000 2.864 58 V HA 0.368 4.487 4.120 -0.002 0.000 0.314 58 V C -0.885 175.119 176.094 -0.150 0.000 1.073 58 V CA -0.861 61.399 62.300 -0.067 0.000 0.956 58 V CB 2.354 34.219 31.823 0.071 0.000 1.023 58 V HN -0.189 nan 8.190 nan 0.000 0.435 59 V N 4.561 124.309 119.914 -0.277 0.000 2.524 59 V HA 0.505 4.624 4.120 -0.002 0.000 0.297 59 V C -0.678 175.294 176.094 -0.203 0.000 1.035 59 V CA -0.229 61.894 62.300 -0.295 0.000 0.867 59 V CB 1.655 33.087 31.823 -0.653 0.000 1.004 59 V HN 0.653 nan 8.190 nan 0.000 0.426 60 I N 5.790 126.294 120.570 -0.110 0.000 2.362 60 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 60 I C -0.834 175.254 176.117 -0.048 0.000 0.994 60 I CA -0.763 60.434 61.300 -0.171 0.000 1.158 60 I CB 1.763 39.693 38.000 -0.117 0.000 1.315 60 I HN 0.306 nan 8.210 nan 0.000 0.451 61 L N 5.683 126.868 121.223 -0.064 0.000 2.292 61 L HA 0.659 4.999 4.340 -0.002 0.000 0.284 61 L C 0.509 177.428 176.870 0.081 0.000 1.065 61 L CA 0.248 55.097 54.840 0.015 0.000 0.806 61 L CB 1.285 43.364 42.059 0.033 0.000 1.175 61 L HN 0.664 nan 8.230 nan 0.000 0.431 62 G N 2.459 111.245 108.800 -0.023 0.000 2.600 62 G HA2 0.524 4.483 3.960 -0.002 0.000 0.303 62 G HA3 0.524 4.483 3.960 -0.002 0.000 0.303 62 G C -0.201 174.641 174.900 -0.098 0.000 1.253 62 G CA -0.345 44.644 45.100 -0.184 0.000 0.974 62 G HN 0.586 nan 8.290 nan 0.000 0.483 63 Q N -0.734 118.982 119.800 -0.141 0.000 1.714 63 Q HA 0.155 4.494 4.340 -0.002 0.000 0.383 63 Q C -0.097 175.844 176.000 -0.099 0.000 0.936 63 Q CA 0.486 56.251 55.803 -0.064 0.000 0.888 63 Q CB 0.005 28.666 28.738 -0.129 0.000 0.973 63 Q HN 0.717 nan 8.270 nan 0.000 0.420 64 D N 0.304 120.620 120.400 -0.140 0.000 2.450 64 D HA 0.359 4.998 4.640 -0.002 0.000 0.238 64 D C -2.590 173.544 176.300 -0.277 0.000 1.020 64 D CA -2.066 51.843 54.000 -0.152 0.000 1.010 64 D CB 0.815 41.590 40.800 -0.042 0.000 1.342 64 D HN -0.072 nan 8.370 nan 0.000 0.530 65 P HA 0.129 nan 4.420 nan 0.000 0.274 65 P C -0.570 176.553 177.300 -0.294 0.000 1.256 65 P CA -0.274 62.624 63.100 -0.335 0.000 0.795 65 P CB 0.140 31.720 31.700 -0.201 0.000 1.038 66 Y N 0.316 120.505 120.300 -0.185 0.000 2.569 66 Y HA 0.021 4.570 4.550 -0.002 0.000 0.332 66 Y C 1.903 177.627 175.900 -0.294 0.000 1.120 66 Y CA 0.606 58.528 58.100 -0.296 0.000 1.416 66 Y CB -0.504 37.788 38.460 -0.281 0.000 1.210 66 Y HN 0.479 nan 8.280 nan 0.000 0.528 67 H N -0.107 118.981 119.070 0.029 0.000 2.536 67 H HA 0.342 4.897 4.556 -0.002 0.000 0.276 67 H C 0.753 176.017 175.328 -0.107 0.000 1.019 67 H CA -0.290 55.784 56.048 0.044 0.000 1.159 67 H CB -0.153 29.657 29.762 0.080 0.000 1.373 67 H HN 0.608 nan 8.280 nan 0.000 0.584 68 G N 1.099 109.696 108.800 -0.338 0.000 2.437 68 G HA2 0.393 4.353 3.960 -0.002 0.000 0.319 68 G HA3 0.393 4.353 3.960 -0.002 0.000 0.319 68 G C -2.634 171.853 174.900 -0.689 0.000 1.158 68 G CA -2.217 42.694 45.100 -0.315 0.000 0.899 68 G HN 0.094 nan 8.290 nan 0.000 0.502 69 P HA 0.149 nan 4.420 nan 0.000 0.271 69 P C 0.901 178.092 177.300 -0.182 0.000 1.226 69 P CA 1.111 64.082 63.100 -0.214 0.000 0.765 69 P CB 1.073 32.802 31.700 0.049 0.000 0.835 70 G N 3.051 111.772 108.800 -0.132 0.000 2.184 70 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.264 70 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.264 70 G C 0.876 175.725 174.900 -0.085 0.000 0.975 70 G CA 0.475 45.540 45.100 -0.058 0.000 0.642 70 G HN 0.533 nan 8.290 nan 0.000 0.536 71 Q N 0.120 119.814 119.800 -0.177 0.000 1.911 71 Q HA 0.437 4.776 4.340 -0.002 0.000 0.202 71 Q C 1.994 177.996 176.000 0.003 0.000 0.976 71 Q CA 0.779 56.474 55.803 -0.181 0.000 0.845 71 Q CB -0.078 28.456 28.738 -0.340 0.000 0.903 71 Q HN 0.887 nan 8.270 nan 0.000 0.437 72 A N 1.411 124.288 122.820 0.095 0.000 2.462 72 A HA 0.091 4.410 4.320 -0.002 0.000 0.243 72 A C -0.191 177.516 177.584 0.204 0.000 1.076 72 A CA 0.344 52.505 52.037 0.206 0.000 0.773 72 A CB -0.243 18.833 19.000 0.127 0.000 1.010 72 A HN 0.682 nan 8.150 nan 0.000 0.493 73 H N -0.664 118.471 119.070 0.107 0.000 2.904 73 H HA 0.487 5.042 4.556 -0.002 0.000 0.242 73 H C 0.669 176.047 175.328 0.083 0.000 1.193 73 H CA 0.267 56.384 56.048 0.115 0.000 0.946 73 H CB -0.083 29.792 29.762 0.188 0.000 2.135 73 H HN 1.468 nan 8.280 nan 0.000 0.652 74 G N 0.383 109.070 108.800 -0.188 0.000 2.195 74 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.224 74 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.224 74 G C -0.263 174.458 174.900 -0.298 0.000 0.990 74 G CA 0.075 45.042 45.100 -0.222 0.000 0.639 74 G HN 0.364 nan 8.290 nan 0.000 0.514 75 L N 0.991 121.956 121.223 -0.429 0.000 2.346 75 L HA 0.786 5.125 4.340 -0.002 0.000 0.276 75 L C 0.975 177.705 176.870 -0.232 0.000 1.006 75 L CA -0.742 53.922 54.840 -0.292 0.000 0.817 75 L CB 1.906 43.814 42.059 -0.251 0.000 1.272 75 L HN 0.304 nan 8.230 nan 0.000 0.421 76 A N 2.102 124.823 122.820 -0.166 0.000 2.520 76 A HA 0.269 4.588 4.320 -0.002 0.000 0.235 76 A C 0.628 178.209 177.584 -0.004 0.000 1.065 76 A CA 0.331 52.244 52.037 -0.206 0.000 0.764 76 A CB -0.362 18.547 19.000 -0.151 0.000 1.002 76 A HN 0.798 nan 8.150 nan 0.000 0.502 77 F N 0.268 120.206 119.950 -0.019 0.000 2.604 77 F HA -0.274 4.252 4.527 -0.002 0.000 0.625 77 F C 1.620 177.549 175.800 0.215 0.000 0.493 77 F CA 1.857 59.932 58.000 0.125 0.000 0.728 77 F CB -1.775 37.314 39.000 0.149 0.000 1.616 77 F HN 0.724 nan 8.300 nan 0.000 0.257 78 S N 0.537 116.390 115.700 0.256 0.000 2.566 78 S HA 0.475 4.944 4.470 -0.002 0.000 0.280 78 S C -0.101 174.659 174.600 0.266 0.000 1.343 78 S CA 0.046 58.347 58.200 0.168 0.000 1.036 78 S CB 0.716 63.942 63.200 0.044 0.000 0.866 78 S HN 0.782 nan 8.310 nan 0.000 0.526 79 V N 2.257 122.309 119.914 0.231 0.000 3.160 79 V HA 0.670 4.789 4.120 -0.002 0.000 0.310 79 V C -0.143 176.129 176.094 0.296 0.000 1.181 79 V CA -1.478 60.927 62.300 0.175 0.000 1.047 79 V CB 1.320 33.086 31.823 -0.095 0.000 1.068 79 V HN 0.929 nan 8.190 nan 0.000 0.441 80 R N 0.997 121.607 120.500 0.182 0.000 2.738 80 R HA 0.244 4.583 4.340 -0.002 0.000 0.268 80 R C -1.729 174.586 176.300 0.025 0.000 1.062 80 R CA -1.110 55.038 56.100 0.081 0.000 1.158 80 R CB 0.007 30.303 30.300 -0.007 0.000 1.046 80 R HN 0.519 nan 8.270 nan 0.000 0.493 81 P HA -0.209 nan 4.420 nan 0.000 0.220 81 P C 0.655 177.915 177.300 -0.066 0.000 1.144 81 P CA 1.624 64.609 63.100 -0.192 0.000 0.808 81 P CB 0.155 31.632 31.700 -0.371 0.000 0.763 82 G N -3.289 105.485 108.800 -0.042 0.000 3.829 82 G HA2 0.249 4.209 3.960 -0.002 0.000 0.279 82 G HA3 0.249 4.209 3.960 -0.002 0.000 0.279 82 G C -0.024 174.866 174.900 -0.015 0.000 1.008 82 G CA -0.040 45.049 45.100 -0.019 0.000 0.840 82 G HN 0.076 nan 8.290 nan 0.000 0.474 83 I N 2.110 122.668 120.570 -0.020 0.000 2.532 83 I HA 0.531 4.700 4.170 -0.002 0.000 0.292 83 I C 1.045 177.131 176.117 -0.050 0.000 1.014 83 I CA -0.604 60.664 61.300 -0.053 0.000 1.340 83 I CB 1.672 39.615 38.000 -0.095 0.000 1.422 83 I HN 0.122 nan 8.210 nan 0.000 0.528 84 A N 6.877 129.658 122.820 -0.066 0.000 2.565 84 A HA 0.157 4.476 4.320 -0.002 0.000 0.237 84 A C 0.205 177.738 177.584 -0.085 0.000 1.053 84 A CA 0.034 52.035 52.037 -0.059 0.000 0.755 84 A CB -0.514 18.450 19.000 -0.059 0.000 0.980 84 A HN 0.607 nan 8.150 nan 0.000 0.506 85 I N 4.490 125.025 120.570 -0.058 0.000 2.587 85 I HA 0.093 4.262 4.170 -0.002 0.000 0.284 85 I C -1.758 174.299 176.117 -0.101 0.000 1.134 85 I CA -1.209 60.037 61.300 -0.091 0.000 1.410 85 I CB 0.488 38.437 38.000 -0.085 0.000 1.392 85 I HN 0.461 nan 8.210 nan 0.000 0.545 86 P HA 0.124 nan 4.420 nan 0.000 0.271 86 P C -2.034 175.249 177.300 -0.028 0.000 1.218 86 P CA -1.196 61.863 63.100 -0.068 0.000 0.780 86 P CB 0.053 31.731 31.700 -0.036 0.000 0.901 87 P HA -0.258 nan 4.420 nan 0.000 0.218 87 P C 1.426 178.714 177.300 -0.020 0.000 1.165 87 P CA 1.997 65.099 63.100 0.004 0.000 0.922 87 P CB -0.305 31.408 31.700 0.022 0.000 0.794 88 S N -1.406 114.308 115.700 0.022 0.000 2.402 88 S HA -0.103 4.366 4.470 -0.002 0.000 0.229 88 S C 1.738 176.247 174.600 -0.152 0.000 1.021 88 S CA 0.741 58.916 58.200 -0.042 0.000 0.974 88 S CB -0.881 62.445 63.200 0.209 0.000 0.800 88 S HN 0.045 nan 8.310 nan 0.000 0.484 89 L N 0.999 122.175 121.223 -0.079 0.000 2.240 89 L HA 0.224 4.563 4.340 -0.002 0.000 0.211 89 L C 1.817 178.428 176.870 -0.432 0.000 1.106 89 L CA 0.997 55.687 54.840 -0.250 0.000 0.793 89 L CB -0.466 41.468 42.059 -0.208 0.000 0.927 89 L HN 0.212 nan 8.230 nan 0.000 0.446 90 L N -0.281 120.792 121.223 -0.250 0.000 2.046 90 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 90 L C 2.089 178.949 176.870 -0.017 0.000 1.077 90 L CA 1.942 56.693 54.840 -0.148 0.000 0.747 90 L CB -0.718 41.315 42.059 -0.043 0.000 0.896 90 L HN 0.408 nan 8.230 nan 0.000 0.432 91 N N -1.411 117.271 118.700 -0.031 0.000 2.216 91 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 91 N C 1.870 177.439 175.510 0.098 0.000 1.017 91 N CA 1.176 54.278 53.050 0.086 0.000 0.861 91 N CB -0.155 38.238 38.487 -0.157 0.000 0.986 91 N HN 0.319 nan 8.380 nan 0.000 0.428 92 M N 0.031 119.566 119.600 -0.107 0.000 2.149 92 M HA -0.218 4.261 4.480 -0.002 0.000 0.261 92 M C 1.478 177.866 176.300 0.146 0.000 1.064 92 M CA 1.618 56.922 55.300 0.006 0.000 1.102 92 M CB -0.222 32.334 32.600 -0.073 0.000 1.369 92 M HN 0.306 nan 8.290 nan 0.000 0.408 93 Y N -0.275 120.033 120.300 0.012 0.000 2.200 93 Y HA -0.259 4.290 4.550 -0.002 0.000 0.290 93 Y C 2.426 178.327 175.900 0.003 0.000 1.137 93 Y CA 0.627 58.748 58.100 0.034 0.000 1.163 93 Y CB -0.166 38.368 38.460 0.123 0.000 0.988 93 Y HN 0.203 nan 8.280 nan 0.000 0.518 94 K N 0.251 120.794 120.400 0.239 0.000 2.020 94 K HA -0.231 4.088 4.320 -0.002 0.000 0.212 94 K C 1.931 178.577 176.600 0.077 0.000 1.050 94 K CA 1.539 57.909 56.287 0.138 0.000 0.929 94 K CB -0.204 32.380 32.500 0.141 0.000 0.714 94 K HN 0.182 nan 8.250 nan 0.000 0.443 95 E N 0.621 120.937 120.200 0.194 0.000 2.130 95 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 95 E C 1.974 178.486 176.600 -0.148 0.000 0.998 95 E CA 1.045 57.486 56.400 0.068 0.000 0.806 95 E CB 0.022 29.781 29.700 0.098 0.000 0.738 95 E HN 0.103 nan 8.360 nan 0.000 0.459 96 L N 1.244 122.244 121.223 -0.373 0.000 2.044 96 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 96 L C 2.208 178.717 176.870 -0.602 0.000 1.075 96 L CA 1.428 55.788 54.840 -0.800 0.000 0.747 96 L CB -1.032 40.086 42.059 -1.567 0.000 0.903 96 L HN 0.106 nan 8.230 nan 0.000 0.435 97 E N -0.296 119.735 120.200 -0.281 0.000 2.233 97 E HA -0.243 4.106 4.350 -0.002 0.000 0.199 97 E C 1.525 178.131 176.600 0.011 0.000 1.004 97 E CA 1.273 57.718 56.400 0.077 0.000 0.819 97 E CB 0.128 29.899 29.700 0.119 0.000 0.738 97 E HN 0.560 nan 8.360 nan 0.000 0.478 98 N N -0.912 117.753 118.700 -0.059 0.000 2.420 98 N HA -0.060 4.679 4.740 -0.002 0.000 0.185 98 N C 1.816 177.296 175.510 -0.049 0.000 1.033 98 N CA 0.879 53.901 53.050 -0.046 0.000 0.879 98 N CB -0.798 37.651 38.487 -0.064 0.000 1.071 98 N HN -0.016 nan 8.380 nan 0.000 0.437 99 T N 1.183 115.688 114.554 -0.081 0.000 2.643 99 T HA 0.026 4.375 4.350 -0.002 0.000 0.264 99 T C 0.871 175.548 174.700 -0.039 0.000 1.045 99 T CA 0.468 62.531 62.100 -0.061 0.000 1.155 99 T CB -0.291 68.536 68.868 -0.068 0.000 0.863 99 T HN 0.172 nan 8.240 nan 0.000 0.420 100 I N 3.877 124.400 120.570 -0.079 0.000 2.294 100 I HA 0.254 4.423 4.170 -0.002 0.000 0.295 100 I C -1.567 174.595 176.117 0.075 0.000 1.098 100 I CA -2.356 58.947 61.300 0.006 0.000 1.277 100 I CB 1.538 39.532 38.000 -0.010 0.000 1.434 100 I HN 0.094 nan 8.210 nan 0.000 0.498 101 P HA -0.094 nan 4.420 nan 0.000 0.223 101 P C 1.257 178.618 177.300 0.102 0.000 1.144 101 P CA 1.200 64.346 63.100 0.077 0.000 0.783 101 P CB 0.111 31.843 31.700 0.053 0.000 0.771 102 G N -1.060 107.818 108.800 0.131 0.000 2.430 102 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.216 102 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.216 102 G C 0.505 175.495 174.900 0.150 0.000 1.146 102 G CA -0.318 44.854 45.100 0.119 0.000 0.793 102 G HN 0.191 nan 8.290 nan 0.000 0.537 103 F N 1.179 121.139 119.950 0.017 0.000 2.696 103 F HA 0.333 4.859 4.527 -0.002 0.000 0.319 103 F C 0.803 176.589 175.800 -0.023 0.000 1.218 103 F CA 1.777 59.775 58.000 -0.003 0.000 1.369 103 F CB 0.703 39.694 39.000 -0.015 0.000 1.111 103 F HN 0.129 nan 8.300 nan 0.000 0.615 104 T N 2.052 116.405 114.554 -0.336 0.000 0.000 104 T HA 0.245 4.594 4.350 -0.002 0.000 0.000 104 T C -1.363 172.974 174.700 -0.605 0.000 0.000 104 T CA -1.009 60.949 62.100 -0.237 0.000 0.000 104 T CB 0.549 69.304 68.868 -0.188 0.000 0.000 104 T HN 0.918 nan 8.240 nan 0.000 0.000 105 R N 4.847 125.179 120.500 -0.279 0.000 2.438 105 R HA 0.563 4.902 4.340 -0.002 0.000 0.287 105 R C -1.733 174.352 176.300 -0.359 0.000 1.077 105 R CA -0.853 55.044 56.100 -0.339 0.000 1.034 105 R CB 0.210 30.463 30.300 -0.077 0.000 0.993 105 R HN 0.419 nan 8.270 nan 0.000 0.459 106 P HA 0.078 nan 4.420 nan 0.000 0.336 106 P C -0.203 176.963 177.300 -0.224 0.000 1.435 106 P CA 0.485 63.361 63.100 -0.372 0.000 0.860 106 P CB 0.056 31.399 31.700 -0.595 0.000 2.095 107 N N -2.015 116.531 118.700 -0.257 0.000 2.228 107 N HA 0.243 4.982 4.740 -0.002 0.000 0.237 107 N C -0.125 175.416 175.510 0.051 0.000 1.382 107 N CA -0.151 52.885 53.050 -0.024 0.000 0.787 107 N CB -0.337 38.195 38.487 0.074 0.000 1.320 107 N HN 0.883 nan 8.380 nan 0.000 0.507 108 H N -5.499 113.642 119.070 0.119 0.000 2.917 108 H HA 0.622 5.177 4.556 -0.002 0.000 0.299 108 H C 0.384 175.822 175.328 0.183 0.000 1.418 108 H CA -0.221 55.893 56.048 0.110 0.000 1.138 108 H CB 1.177 30.983 29.762 0.074 0.000 1.830 108 H HN 0.086 nan 8.280 nan 0.000 0.514 109 G N -0.221 108.718 108.800 0.232 0.000 4.044 109 G HA2 0.104 4.063 3.960 -0.002 0.000 0.297 109 G HA3 0.104 4.063 3.960 -0.002 0.000 0.297 109 G C -1.145 173.888 174.900 0.221 0.000 1.101 109 G CA -0.185 44.999 45.100 0.141 0.000 0.884 109 G HN 0.479 nan 8.290 nan 0.000 0.538 110 Y N 1.526 122.004 120.300 0.296 0.000 2.436 110 Y HA 0.414 4.963 4.550 -0.002 0.000 0.343 110 Y C 0.861 176.794 175.900 0.055 0.000 1.008 110 Y CA -0.742 57.443 58.100 0.142 0.000 1.241 110 Y CB 0.816 39.268 38.460 -0.013 0.000 1.153 110 Y HN 0.033 nan 8.280 nan 0.000 0.521 111 L N 5.293 126.268 121.223 -0.412 0.000 2.818 111 L HA 0.191 4.530 4.340 -0.002 0.000 0.243 111 L C 1.736 178.355 176.870 -0.418 0.000 1.185 111 L CA 0.063 54.594 54.840 -0.515 0.000 0.988 111 L CB 0.017 41.708 42.059 -0.612 0.000 1.292 111 L HN 0.642 nan 8.230 nan 0.000 0.519 112 E N 0.965 120.782 120.200 -0.639 0.000 2.333 112 E HA -0.187 4.162 4.350 -0.002 0.000 0.200 112 E C 1.629 178.097 176.600 -0.220 0.000 1.010 112 E CA 1.266 57.363 56.400 -0.505 0.000 0.841 112 E CB 0.319 29.626 29.700 -0.655 0.000 0.757 112 E HN 0.541 nan 8.360 nan 0.000 0.508 113 S N 0.258 115.902 115.700 -0.094 0.000 2.345 113 S HA -0.149 4.320 4.470 -0.002 0.000 0.220 113 S C 1.315 176.039 174.600 0.208 0.000 1.031 113 S CA 1.161 59.403 58.200 0.070 0.000 0.996 113 S CB -0.469 62.822 63.200 0.153 0.000 0.882 113 S HN 0.450 nan 8.310 nan 0.000 0.445 114 W N 2.033 123.347 121.300 0.024 0.000 2.342 114 W HA 0.031 4.690 4.660 -0.001 0.000 0.297 114 W C 2.820 179.345 176.519 0.009 0.000 1.213 114 W CA 0.096 57.452 57.345 0.019 0.000 1.251 114 W CB -1.563 27.987 29.460 0.150 0.000 1.136 114 W HN 0.356 nan 8.180 nan 0.000 0.526 115 A N 1.001 123.973 122.820 0.252 0.000 1.865 115 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 115 A C 2.009 179.692 177.584 0.165 0.000 1.191 115 A CA 1.874 54.029 52.037 0.197 0.000 0.623 115 A CB -0.904 18.198 19.000 0.169 0.000 0.826 115 A HN 0.320 nan 8.150 nan 0.000 0.444 116 R N -0.269 120.291 120.500 0.100 0.000 2.346 116 R HA 0.014 4.353 4.340 -0.002 0.000 0.199 116 R C 0.814 177.159 176.300 0.075 0.000 1.015 116 R CA 0.673 56.830 56.100 0.095 0.000 1.058 116 R CB -0.140 30.186 30.300 0.043 0.000 0.921 116 R HN 0.675 nan 8.270 nan 0.000 0.475 117 Q N -0.594 119.245 119.800 0.065 0.000 2.217 117 Q HA 0.153 4.492 4.340 -0.002 0.000 0.217 117 Q C 0.485 176.483 176.000 -0.003 0.000 0.844 117 Q CA 0.268 56.076 55.803 0.008 0.000 0.957 117 Q CB 1.547 30.254 28.738 -0.051 0.000 1.127 117 Q HN 0.504 nan 8.270 nan 0.000 0.503 118 G N 0.623 109.452 108.800 0.049 0.000 2.144 118 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 118 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 118 G C -0.036 174.891 174.900 0.046 0.000 0.988 118 G CA -0.163 44.966 45.100 0.049 0.000 0.659 118 G HN 0.165 nan 8.290 nan 0.000 0.522 119 V N 1.443 121.402 119.914 0.075 0.000 2.353 119 V HA 0.567 4.686 4.120 -0.002 0.000 0.264 119 V C 0.655 176.839 176.094 0.149 0.000 1.049 119 V CA -0.694 61.674 62.300 0.114 0.000 0.896 119 V CB 1.359 33.305 31.823 0.205 0.000 1.025 119 V HN 0.400 nan 8.190 nan 0.000 0.475 120 L N 6.963 128.236 121.223 0.083 0.000 2.315 120 L HA 0.373 4.712 4.340 -0.002 0.000 0.283 120 L C -0.019 176.874 176.870 0.038 0.000 1.089 120 L CA 0.449 55.318 54.840 0.048 0.000 0.833 120 L CB 0.464 42.532 42.059 0.014 0.000 1.170 120 L HN 0.565 nan 8.230 nan 0.000 0.442 121 L N 6.839 128.086 121.223 0.039 0.000 2.556 121 L HA 0.312 4.651 4.340 -0.002 0.000 0.245 121 L C -0.568 176.252 176.870 -0.083 0.000 1.174 121 L CA -0.381 54.492 54.840 0.055 0.000 1.117 121 L CB 0.481 42.611 42.059 0.119 0.000 1.409 121 L HN 0.489 nan 8.230 nan 0.000 0.411 122 L N 1.892 123.050 121.223 -0.108 0.000 2.265 122 L HA 0.431 4.770 4.340 -0.002 0.000 0.288 122 L C -0.033 176.758 176.870 -0.132 0.000 1.058 122 L CA 0.166 54.898 54.840 -0.179 0.000 0.809 122 L CB 0.632 42.594 42.059 -0.162 0.000 1.179 122 L HN 0.291 nan 8.230 nan 0.000 0.429 123 N N 1.810 120.404 118.700 -0.177 0.000 2.509 123 N HA 0.250 4.989 4.740 -0.002 0.000 0.287 123 N C 0.944 176.411 175.510 -0.073 0.000 1.121 123 N CA 0.449 53.404 53.050 -0.160 0.000 0.977 123 N CB 1.790 40.134 38.487 -0.239 0.000 1.167 123 N HN 0.773 nan 8.380 nan 0.000 0.476 124 T N -2.213 112.342 114.554 0.002 0.000 2.942 124 T HA -0.005 4.344 4.350 -0.002 0.000 0.265 124 T C 0.939 175.716 174.700 0.128 0.000 1.062 124 T CA 0.413 62.566 62.100 0.088 0.000 1.139 124 T CB -0.030 68.932 68.868 0.156 0.000 0.883 124 T HN 0.264 nan 8.240 nan 0.000 0.468 125 V N 1.703 121.648 119.914 0.051 0.000 2.487 125 V HA 0.505 4.624 4.120 -0.002 0.000 0.298 125 V C 0.528 176.456 176.094 -0.277 0.000 1.028 125 V CA -1.104 61.223 62.300 0.046 0.000 0.860 125 V CB 1.424 33.309 31.823 0.104 0.000 0.991 125 V HN 0.393 nan 8.190 nan 0.000 0.427 126 L N 4.606 125.330 121.223 -0.830 0.000 2.418 126 L HA 0.194 4.533 4.340 -0.002 0.000 0.218 126 L C 1.069 177.501 176.870 -0.731 0.000 1.125 126 L CA 1.026 55.251 54.840 -1.025 0.000 0.835 126 L CB -0.238 40.843 42.059 -1.630 0.000 0.953 126 L HN 0.921 nan 8.230 nan 0.000 0.454 127 T N -3.083 111.195 114.554 -0.459 0.000 2.901 127 T HA 0.685 5.034 4.350 -0.002 0.000 0.293 127 T C -0.705 174.038 174.700 0.072 0.000 1.084 127 T CA -0.716 61.373 62.100 -0.017 0.000 1.008 127 T CB 2.896 71.959 68.868 0.324 0.000 1.170 127 T HN -0.186 nan 8.240 nan 0.000 0.509 128 V N -0.043 119.865 119.914 -0.011 0.000 3.147 128 V HA 0.585 4.704 4.120 -0.002 0.000 0.299 128 V C -1.334 174.657 176.094 -0.171 0.000 1.302 128 V CA -1.100 61.120 62.300 -0.135 0.000 1.015 128 V CB 2.422 34.252 31.823 0.012 0.000 1.086 128 V HN 1.024 nan 8.190 nan 0.000 0.437 129 R N 2.793 123.141 120.500 -0.253 0.000 2.459 129 R HA 0.695 5.034 4.340 -0.002 0.000 0.281 129 R C 0.188 176.515 176.300 0.045 0.000 1.050 129 R CA 0.123 56.128 56.100 -0.157 0.000 1.055 129 R CB 1.422 31.611 30.300 -0.186 0.000 1.045 129 R HN 0.985 nan 8.270 nan 0.000 0.495 130 A N 1.649 124.502 122.820 0.053 0.000 2.553 130 A HA 0.249 4.568 4.320 -0.002 0.000 0.258 130 A C 1.285 178.977 177.584 0.181 0.000 1.069 130 A CA 0.934 53.140 52.037 0.281 0.000 0.767 130 A CB -0.769 18.307 19.000 0.127 0.000 0.997 130 A HN 0.982 nan 8.150 nan 0.000 0.512 131 G N 1.856 110.793 108.800 0.229 0.000 2.166 131 G HA2 -0.258 3.702 3.960 -0.002 0.000 0.260 131 G HA3 -0.258 3.702 3.960 -0.002 0.000 0.260 131 G C 0.101 174.833 174.900 -0.280 0.000 0.986 131 G CA 0.785 45.858 45.100 -0.045 0.000 0.683 131 G HN 0.992 nan 8.290 nan 0.000 0.527 132 Q N 0.025 119.704 119.800 -0.202 0.000 2.464 132 Q HA 0.626 4.965 4.340 -0.002 0.000 0.256 132 Q C 0.235 176.154 176.000 -0.136 0.000 1.020 132 Q CA -0.050 55.648 55.803 -0.175 0.000 0.716 132 Q CB 1.667 30.351 28.738 -0.091 0.000 1.230 132 Q HN 0.668 nan 8.270 nan 0.000 0.494 133 A N 1.616 124.326 122.820 -0.183 0.000 2.477 133 A HA 0.082 4.401 4.320 -0.002 0.000 0.246 133 A C 0.486 178.134 177.584 0.106 0.000 1.078 133 A CA 0.447 52.496 52.037 0.020 0.000 0.770 133 A CB -0.044 18.977 19.000 0.036 0.000 1.011 133 A HN 0.986 nan 8.150 nan 0.000 0.494 134 H N 0.978 120.037 119.070 -0.018 0.000 2.958 134 H HA -0.221 4.334 4.556 -0.002 0.000 0.274 134 H C 1.448 176.786 175.328 0.016 0.000 1.184 134 H CA 0.875 56.919 56.048 -0.006 0.000 1.143 134 H CB -1.080 28.666 29.762 -0.027 0.000 1.297 134 H HN 0.927 nan 8.280 nan 0.000 0.356 135 S N -1.413 114.288 115.700 0.002 0.000 2.428 135 S HA -0.073 4.396 4.470 -0.002 0.000 0.230 135 S C 1.209 175.846 174.600 0.062 0.000 1.014 135 S CA 1.068 59.262 58.200 -0.011 0.000 0.957 135 S CB -0.184 62.969 63.200 -0.078 0.000 0.784 135 S HN 0.691 nan 8.310 nan 0.000 0.499 136 H N 0.807 119.870 119.070 -0.012 0.000 2.519 136 H HA 0.486 5.041 4.556 -0.002 0.000 0.289 136 H C 1.339 176.663 175.328 -0.007 0.000 1.040 136 H CA -0.083 55.982 56.048 0.028 0.000 1.165 136 H CB 0.094 29.938 29.762 0.138 0.000 1.462 136 H HN 0.516 nan 8.280 nan 0.000 0.555 137 A N 0.479 123.265 122.820 -0.055 0.000 2.236 137 A HA 0.022 4.341 4.320 -0.002 0.000 0.214 137 A C 0.889 178.439 177.584 -0.055 0.000 1.287 137 A CA 0.456 52.362 52.037 -0.219 0.000 0.909 137 A CB -0.101 18.412 19.000 -0.813 0.000 0.839 137 A HN 0.233 nan 8.150 nan 0.000 0.486 138 S N -1.359 114.343 115.700 0.003 0.000 3.093 138 S HA 0.235 4.704 4.470 -0.002 0.000 0.251 138 S C 0.313 174.894 174.600 -0.032 0.000 0.905 138 S CA -0.254 57.946 58.200 -0.000 0.000 1.124 138 S CB 0.121 63.325 63.200 0.007 0.000 1.124 138 S HN 0.274 nan 8.310 nan 0.000 0.574 139 L N 1.111 122.300 121.223 -0.057 0.000 2.609 139 L HA 0.485 4.824 4.340 -0.002 0.000 0.230 139 L C 1.684 178.432 176.870 -0.203 0.000 1.087 139 L CA 1.283 56.013 54.840 -0.185 0.000 0.874 139 L CB 0.037 41.891 42.059 -0.341 0.000 1.114 139 L HN 0.552 nan 8.230 nan 0.000 0.488 140 G N -2.474 106.283 108.800 -0.071 0.000 2.192 140 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.193 140 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.193 140 G C 0.886 175.901 174.900 0.190 0.000 0.999 140 G CA 0.123 45.243 45.100 0.034 0.000 0.659 140 G HN 0.295 nan 8.290 nan 0.000 0.503 141 W N 0.717 122.129 121.300 0.187 0.000 2.342 141 W HA 0.100 4.759 4.660 -0.002 0.000 0.297 141 W C 2.370 179.074 176.519 0.310 0.000 1.213 141 W CA 1.365 58.878 57.345 0.280 0.000 1.251 141 W CB 0.051 29.609 29.460 0.163 0.000 1.136 141 W HN 0.448 nan 8.180 nan 0.000 0.526 142 E N -0.528 119.914 120.200 0.403 0.000 2.110 142 E HA -0.242 4.108 4.350 -0.002 0.000 0.193 142 E C 2.286 178.990 176.600 0.174 0.000 0.988 142 E CA 1.900 58.448 56.400 0.247 0.000 0.804 142 E CB -0.226 29.573 29.700 0.164 0.000 0.745 142 E HN 0.192 nan 8.360 nan 0.000 0.458 143 T N -1.087 113.541 114.554 0.123 0.000 2.995 143 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 143 T C 1.591 176.345 174.700 0.089 0.000 1.091 143 T CA 0.661 62.736 62.100 -0.043 0.000 1.128 143 T CB -0.233 68.436 68.868 -0.332 0.000 0.891 143 T HN 0.195 nan 8.240 nan 0.000 0.492 144 F N 1.830 121.941 119.950 0.268 0.000 2.187 144 F HA 0.187 4.713 4.527 -0.002 0.000 0.295 144 F C 2.357 178.346 175.800 0.315 0.000 1.091 144 F CA 1.302 59.582 58.000 0.466 0.000 1.308 144 F CB -0.701 38.765 39.000 0.777 0.000 1.030 144 F HN 0.104 nan 8.300 nan 0.000 0.487 145 T N 0.164 114.815 114.554 0.161 0.000 2.904 145 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 145 T C 1.404 176.088 174.700 -0.027 0.000 1.059 145 T CA 1.507 63.597 62.100 -0.016 0.000 1.137 145 T CB -0.312 68.652 68.868 0.160 0.000 0.879 145 T HN 0.228 nan 8.240 nan 0.000 0.467 146 D N 0.937 121.347 120.400 0.017 0.000 2.097 146 D HA -0.054 4.585 4.640 -0.002 0.000 0.195 146 D C 2.152 178.441 176.300 -0.018 0.000 0.989 146 D CA 1.029 55.028 54.000 -0.001 0.000 0.827 146 D CB -0.197 40.600 40.800 -0.005 0.000 0.966 146 D HN 0.220 nan 8.370 nan 0.000 0.456 147 K N 0.944 121.325 120.400 -0.031 0.000 2.020 147 K HA -0.138 4.181 4.320 -0.002 0.000 0.212 147 K C 1.963 178.537 176.600 -0.043 0.000 1.050 147 K CA 1.061 57.332 56.287 -0.027 0.000 0.929 147 K CB -0.712 31.786 32.500 -0.004 0.000 0.714 147 K HN -0.062 nan 8.250 nan 0.000 0.443 148 V N 1.264 121.096 119.914 -0.137 0.000 2.222 148 V HA -0.343 3.776 4.120 -0.002 0.000 0.252 148 V C 2.323 178.471 176.094 0.089 0.000 1.060 148 V CA 2.508 64.778 62.300 -0.051 0.000 1.027 148 V CB -0.499 31.244 31.823 -0.132 0.000 0.644 148 V HN 0.378 nan 8.190 nan 0.000 0.448 149 I N -0.322 120.291 120.570 0.071 0.000 2.248 149 I HA -0.293 3.876 4.170 -0.002 0.000 0.248 149 I C 2.686 178.849 176.117 0.077 0.000 1.107 149 I CA 1.837 63.206 61.300 0.115 0.000 1.373 149 I CB -0.529 37.516 38.000 0.075 0.000 1.055 149 I HN 0.319 nan 8.210 nan 0.000 0.418 150 S N 0.975 116.699 115.700 0.040 0.000 2.343 150 S HA -0.156 4.313 4.470 -0.002 0.000 0.219 150 S C 2.036 176.676 174.600 0.067 0.000 1.033 150 S CA 1.462 59.685 58.200 0.039 0.000 1.014 150 S CB -0.372 62.845 63.200 0.027 0.000 0.915 150 S HN 0.290 nan 8.310 nan 0.000 0.435 151 L N 1.170 122.418 121.223 0.043 0.000 2.021 151 L HA -0.192 4.147 4.340 -0.002 0.000 0.215 151 L C 2.342 179.237 176.870 0.041 0.000 1.074 151 L CA 1.573 56.397 54.840 -0.026 0.000 0.760 151 L CB -0.663 41.351 42.059 -0.075 0.000 0.889 151 L HN 0.374 nan 8.230 nan 0.000 0.433 152 I N -0.349 120.286 120.570 0.108 0.000 2.208 152 I HA -0.327 3.842 4.170 -0.002 0.000 0.245 152 I C 2.436 178.640 176.117 0.144 0.000 1.097 152 I CA 1.619 62.995 61.300 0.128 0.000 1.363 152 I CB -0.506 37.606 38.000 0.187 0.000 1.051 152 I HN 0.450 nan 8.210 nan 0.000 0.413 153 N N 0.323 119.094 118.700 0.119 0.000 2.459 153 N HA -0.203 4.536 4.740 -0.002 0.000 0.181 153 N C 1.815 177.512 175.510 0.310 0.000 1.046 153 N CA 0.946 54.098 53.050 0.171 0.000 0.904 153 N CB 0.288 38.797 38.487 0.037 0.000 0.964 153 N HN 0.385 nan 8.380 nan 0.000 0.444 154 Q N -0.224 119.729 119.800 0.255 0.000 2.042 154 Q HA 0.022 4.362 4.340 -0.002 0.000 0.194 154 Q C 1.022 177.214 176.000 0.321 0.000 0.978 154 Q CA 1.282 57.261 55.803 0.294 0.000 0.828 154 Q CB -0.054 28.919 28.738 0.391 0.000 0.901 154 Q HN 0.388 nan 8.270 nan 0.000 0.461 155 H N -0.336 118.780 119.070 0.077 0.000 2.547 155 H HA 0.273 4.828 4.556 -0.001 0.000 0.266 155 H C -0.184 175.181 175.328 0.061 0.000 0.988 155 H CA 0.310 56.385 56.048 0.046 0.000 1.147 155 H CB 0.287 30.046 29.762 -0.004 0.000 1.365 155 H HN -0.081 nan 8.280 nan 0.000 0.589 156 R N 0.067 120.722 120.500 0.258 0.000 2.912 156 R HA 0.473 4.812 4.340 -0.002 0.000 0.262 156 R C -0.435 176.076 176.300 0.352 0.000 1.057 156 R CA -0.639 55.615 56.100 0.256 0.000 0.981 156 R CB 2.348 32.792 30.300 0.239 0.000 1.201 156 R HN 0.165 nan 8.270 nan 0.000 0.484 157 E N -0.715 119.635 120.200 0.250 0.000 2.343 157 E HA 0.339 4.688 4.350 -0.002 0.000 0.278 157 E C -0.260 176.456 176.600 0.194 0.000 0.910 157 E CA 0.064 56.523 56.400 0.100 0.000 0.757 157 E CB 1.839 31.547 29.700 0.015 0.000 1.218 157 E HN 0.717 nan 8.360 nan 0.000 0.435 158 G N 1.938 110.871 108.800 0.221 0.000 2.160 158 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.251 158 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.251 158 G C 0.168 175.443 174.900 0.625 0.000 1.008 158 G CA 0.428 45.819 45.100 0.484 0.000 0.724 158 G HN 0.320 nan 8.290 nan 0.000 0.514 159 V N 0.396 120.694 119.914 0.641 0.000 2.649 159 V HA 0.461 4.581 4.120 -0.002 0.000 0.292 159 V C 1.046 177.283 176.094 0.238 0.000 1.055 159 V CA -0.528 61.974 62.300 0.337 0.000 1.023 159 V CB 1.783 33.659 31.823 0.089 0.000 0.992 159 V HN 0.303 nan 8.190 nan 0.000 0.480 160 V N 4.840 124.759 119.914 0.007 0.000 2.407 160 V HA 0.413 4.532 4.120 -0.002 0.000 0.278 160 V C -0.491 175.481 176.094 -0.203 0.000 1.037 160 V CA -0.335 61.914 62.300 -0.084 0.000 0.900 160 V CB 0.854 32.622 31.823 -0.091 0.000 0.983 160 V HN 0.609 nan 8.190 nan 0.000 0.459 161 F N 4.833 124.686 119.950 -0.162 0.000 2.402 161 F HA 0.523 5.049 4.527 -0.002 0.000 0.355 161 F C -0.235 175.430 175.800 -0.225 0.000 1.123 161 F CA -0.822 57.078 58.000 -0.167 0.000 1.021 161 F CB 1.571 40.478 39.000 -0.154 0.000 1.160 161 F HN 0.192 nan 8.300 nan 0.000 0.451 162 L N 5.555 126.677 121.223 -0.168 0.000 2.270 162 L HA 0.353 4.692 4.340 -0.002 0.000 0.286 162 L C -0.408 176.163 176.870 -0.497 0.000 1.059 162 L CA -0.406 54.235 54.840 -0.332 0.000 0.839 162 L CB 0.395 42.114 42.059 -0.567 0.000 1.221 162 L HN 0.463 nan 8.230 nan 0.000 0.431 163 L N 3.834 124.929 121.223 -0.213 0.000 2.277 163 L HA 0.363 4.702 4.340 -0.002 0.000 0.284 163 L C -0.894 176.037 176.870 0.103 0.000 1.028 163 L CA -0.488 54.296 54.840 -0.093 0.000 0.835 163 L CB 0.874 42.938 42.059 0.008 0.000 1.215 163 L HN 0.451 nan 8.230 nan 0.000 0.425 164 W N 2.842 124.184 121.300 0.069 0.000 2.475 164 W HA 0.651 5.310 4.660 -0.001 0.000 0.317 164 W C 0.604 177.194 176.519 0.118 0.000 1.046 164 W CA -1.087 56.273 57.345 0.025 0.000 1.215 164 W CB 1.492 30.882 29.460 -0.116 0.000 1.335 164 W HN 0.643 nan 8.180 nan 0.000 0.471 165 G N 1.274 110.271 108.800 0.328 0.000 2.879 165 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.686 165 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.686 165 G C 0.667 175.693 174.900 0.211 0.000 1.115 165 G CA -0.244 45.029 45.100 0.288 0.000 0.770 165 G HN 0.508 nan 8.290 nan 0.000 0.601 166 S N 0.325 116.117 115.700 0.153 0.000 2.423 166 S HA -0.240 4.230 4.470 -0.002 0.000 0.238 166 S C 1.816 176.487 174.600 0.118 0.000 1.028 166 S CA 2.511 60.778 58.200 0.111 0.000 1.000 166 S CB -0.203 63.047 63.200 0.083 0.000 0.797 166 S HN 1.024 nan 8.310 nan 0.000 0.487 167 H N 0.137 119.248 119.070 0.068 0.000 2.343 167 H HA 0.287 4.842 4.556 -0.002 0.000 0.303 167 H C 2.013 177.383 175.328 0.070 0.000 1.068 167 H CA 1.486 57.568 56.048 0.058 0.000 1.359 167 H CB -0.440 29.349 29.762 0.046 0.000 1.402 167 H HN 0.342 nan 8.280 nan 0.000 0.515 168 A N 0.858 123.792 122.820 0.190 0.000 1.831 168 A HA -0.054 4.265 4.320 -0.002 0.000 0.213 168 A C 1.035 178.643 177.584 0.040 0.000 1.223 168 A CA 0.656 52.759 52.037 0.110 0.000 0.604 168 A CB -0.927 18.179 19.000 0.177 0.000 0.878 168 A HN 0.705 nan 8.150 nan 0.000 0.450 169 Q N -0.645 119.205 119.800 0.083 0.000 2.310 169 Q HA 0.302 4.641 4.340 -0.002 0.000 0.315 169 Q C 0.632 176.634 176.000 0.004 0.000 1.081 169 Q CA 0.911 56.742 55.803 0.048 0.000 0.981 169 Q CB -0.106 28.686 28.738 0.091 0.000 1.184 169 Q HN 0.952 nan 8.270 nan 0.000 0.389 170 K N 1.090 121.474 120.400 -0.026 0.000 2.076 170 K HA -0.356 3.963 4.320 -0.002 0.000 0.110 170 K C 1.258 177.824 176.600 -0.057 0.000 1.313 170 K CA 4.236 60.496 56.287 -0.044 0.000 0.536 170 K CB -2.755 29.729 32.500 -0.027 0.000 0.519 170 K HN 2.000 nan 8.250 nan 0.000 0.982 171 K N -3.185 117.183 120.400 -0.053 0.000 1.804 171 K HA -0.138 4.181 4.320 -0.002 0.000 0.138 171 K C 2.677 179.219 176.600 -0.095 0.000 0.925 171 K CA 3.213 59.452 56.287 -0.080 0.000 0.308 171 K CB -2.099 30.326 32.500 -0.125 0.000 0.710 171 K HN 2.632 nan 8.250 nan 0.000 0.806 172 G N 0.040 108.758 108.800 -0.137 0.000 3.636 172 G HA2 0.658 4.617 3.960 -0.002 0.000 0.260 172 G HA3 0.658 4.617 3.960 -0.002 0.000 0.260 172 G C 0.289 175.138 174.900 -0.085 0.000 1.014 172 G CA 1.221 46.255 45.100 -0.109 0.000 1.797 172 G HN 2.067 nan 8.290 nan 0.000 0.637 173 A N 1.636 124.402 122.820 -0.090 0.000 2.730 173 A HA 0.437 4.756 4.320 -0.002 0.000 0.280 173 A C -0.878 176.619 177.584 -0.145 0.000 1.307 173 A CA -0.430 51.534 52.037 -0.121 0.000 0.933 173 A CB 0.182 19.121 19.000 -0.100 0.000 1.431 173 A HN 0.248 nan 8.150 nan 0.000 0.601 174 I N 2.938 123.425 120.570 -0.138 0.000 2.557 174 I HA 0.387 4.556 4.170 -0.002 0.000 0.277 174 I C -0.288 175.742 176.117 -0.145 0.000 1.106 174 I CA -0.771 60.456 61.300 -0.122 0.000 1.180 174 I CB -0.131 37.823 38.000 -0.077 0.000 1.392 174 I HN 0.414 nan 8.210 nan 0.000 0.506 175 I N 2.657 123.092 120.570 -0.224 0.000 2.783 175 I HA 0.233 4.402 4.170 -0.002 0.000 0.312 175 I C 1.021 177.077 176.117 -0.103 0.000 0.988 175 I CA -0.373 60.779 61.300 -0.247 0.000 1.182 175 I CB 0.695 38.338 38.000 -0.595 0.000 1.368 175 I HN 0.311 nan 8.210 nan 0.000 0.511 176 D N 3.207 123.613 120.400 0.010 0.000 2.342 176 D HA 0.054 4.693 4.640 -0.002 0.000 0.260 176 D C 1.035 177.360 176.300 0.041 0.000 1.278 176 D CA 0.117 54.140 54.000 0.038 0.000 0.910 176 D CB 1.025 41.866 40.800 0.069 0.000 1.079 176 D HN 0.654 nan 8.370 nan 0.000 0.496 177 K N 3.451 123.852 120.400 0.003 0.000 2.160 177 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 177 K C 1.866 178.498 176.600 0.055 0.000 1.047 177 K CA 1.662 57.952 56.287 0.006 0.000 0.930 177 K CB -0.400 32.094 32.500 -0.009 0.000 0.720 177 K HN 0.499 nan 8.250 nan 0.000 0.450 178 Q N -1.549 118.284 119.800 0.055 0.000 2.391 178 Q HA 0.227 4.566 4.340 -0.002 0.000 0.211 178 Q C 2.198 178.234 176.000 0.061 0.000 0.908 178 Q CA 0.007 55.862 55.803 0.087 0.000 0.920 178 Q CB 0.566 29.340 28.738 0.061 0.000 1.056 178 Q HN 0.459 nan 8.270 nan 0.000 0.523 179 R N -0.635 119.837 120.500 -0.047 0.000 2.148 179 R HA 0.015 4.354 4.340 -0.002 0.000 0.223 179 R C -0.177 175.809 176.300 -0.524 0.000 1.088 179 R CA 0.949 56.881 56.100 -0.280 0.000 0.985 179 R CB 0.237 30.331 30.300 -0.344 0.000 0.880 179 R HN 0.333 nan 8.270 nan 0.000 0.451 180 H N -2.996 116.195 119.070 0.203 0.000 2.946 180 H HA 0.250 4.805 4.556 -0.001 0.000 0.365 180 H C -1.284 174.108 175.328 0.106 0.000 1.197 180 H CA -0.804 55.394 56.048 0.250 0.000 1.131 180 H CB 1.405 31.352 29.762 0.308 0.000 1.849 180 H HN -0.085 nan 8.280 nan 0.000 0.555 181 H N 0.839 119.839 119.070 -0.116 0.000 2.597 181 H HA 0.421 4.977 4.556 -0.001 0.000 0.303 181 H C -1.230 173.948 175.328 -0.250 0.000 1.057 181 H CA -0.535 55.174 56.048 -0.565 0.000 1.261 181 H CB 0.296 29.038 29.762 -1.700 0.000 1.397 181 H HN 0.288 nan 8.280 nan 0.000 0.461 182 V N 8.071 127.740 119.914 -0.409 0.000 2.311 182 V HA 0.222 4.342 4.120 -0.002 0.000 0.275 182 V C -0.129 175.715 176.094 -0.417 0.000 1.022 182 V CA -0.595 61.525 62.300 -0.299 0.000 0.830 182 V CB 0.639 32.340 31.823 -0.203 0.000 1.012 182 V HN 0.616 nan 8.190 nan 0.000 0.452 183 L N 5.372 126.360 121.223 -0.392 0.000 2.322 183 L HA 0.633 4.972 4.340 -0.002 0.000 0.279 183 L C 0.089 176.919 176.870 -0.067 0.000 1.036 183 L CA -0.499 54.094 54.840 -0.411 0.000 0.807 183 L CB 1.478 43.048 42.059 -0.814 0.000 1.226 183 L HN 0.482 nan 8.230 nan 0.000 0.433 184 K N 1.703 122.142 120.400 0.064 0.000 2.340 184 K HA 0.953 5.272 4.320 -0.002 0.000 0.244 184 K C -1.090 175.700 176.600 0.315 0.000 0.973 184 K CA -0.729 55.678 56.287 0.200 0.000 0.828 184 K CB 2.552 35.097 32.500 0.074 0.000 1.226 184 K HN 0.722 nan 8.250 nan 0.000 0.437 185 A N 1.431 124.401 122.820 0.251 0.000 2.549 185 A HA 0.495 4.814 4.320 -0.002 0.000 0.291 185 A C -3.070 174.588 177.584 0.123 0.000 1.034 185 A CA -1.159 50.947 52.037 0.114 0.000 0.655 185 A CB 1.033 19.951 19.000 -0.138 0.000 1.299 185 A HN 0.390 nan 8.150 nan 0.000 0.427 186 P HA 0.270 nan 4.420 nan 0.000 0.277 186 P C -0.433 176.868 177.300 0.002 0.000 1.240 186 P CA -0.118 63.019 63.100 0.062 0.000 0.798 186 P CB 0.302 32.020 31.700 0.030 0.000 0.979 187 H N 4.114 123.163 119.070 -0.035 0.000 3.038 187 H HA -0.038 4.517 4.556 -0.002 0.000 0.338 187 H C -1.285 173.759 175.328 -0.473 0.000 1.041 187 H CA -0.417 55.556 56.048 -0.126 0.000 1.394 187 H CB 0.504 30.248 29.762 -0.030 0.000 1.357 187 H HN 0.264 nan 8.280 nan 0.000 0.600 188 P HA -0.049 nan 4.420 nan 0.000 0.247 188 P C 0.311 177.246 177.300 -0.609 0.000 1.225 188 P CA 0.152 62.385 63.100 -1.444 0.000 0.768 188 P CB -0.055 30.434 31.700 -2.020 0.000 1.020 189 S N 2.052 117.715 115.700 -0.062 0.000 2.549 189 S HA 0.130 4.599 4.470 -0.002 0.000 0.283 189 S C -0.942 173.613 174.600 -0.075 0.000 1.320 189 S CA -1.258 56.946 58.200 0.006 0.000 1.058 189 S CB 0.160 63.385 63.200 0.041 0.000 0.882 189 S HN -0.026 nan 8.310 nan 0.000 0.498 190 P HA -0.191 nan 4.420 nan 0.000 0.219 190 P C 1.460 178.784 177.300 0.040 0.000 1.153 190 P CA 0.913 64.032 63.100 0.032 0.000 0.865 190 P CB -0.016 31.713 31.700 0.048 0.000 0.788 191 L N -0.378 120.851 121.223 0.009 0.000 2.353 191 L HA -0.080 4.259 4.340 -0.002 0.000 0.220 191 L C 1.811 178.688 176.870 0.011 0.000 1.133 191 L CA 2.244 57.089 54.840 0.009 0.000 0.798 191 L CB -0.622 41.430 42.059 -0.011 0.000 0.922 191 L HN 0.107 nan 8.230 nan 0.000 0.445 192 S N -3.803 111.891 115.700 -0.010 0.000 2.820 192 S HA 0.324 4.793 4.470 -0.002 0.000 0.265 192 S C 1.714 176.262 174.600 -0.087 0.000 1.043 192 S CA 0.090 58.281 58.200 -0.015 0.000 1.245 192 S CB -0.347 62.848 63.200 -0.010 0.000 1.187 192 S HN 0.232 nan 8.310 nan 0.000 0.673 193 A N 2.724 125.419 122.820 -0.209 0.000 1.859 193 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 193 A C 1.284 178.644 177.584 -0.374 0.000 1.198 193 A CA 1.262 52.953 52.037 -0.576 0.000 0.629 193 A CB -1.237 17.265 19.000 -0.829 0.000 0.830 193 A HN 0.723 nan 8.150 nan 0.000 0.446 194 H N -2.204 116.878 119.070 0.020 0.000 2.730 194 H HA 0.363 4.918 4.556 -0.001 0.000 0.376 194 H C 1.343 176.734 175.328 0.106 0.000 1.299 194 H CA 1.227 57.434 56.048 0.263 0.000 1.447 194 H CB 0.138 30.043 29.762 0.238 0.000 1.493 194 H HN 0.706 nan 8.280 nan 0.000 0.619 195 R N 0.160 120.815 120.500 0.257 0.000 3.059 195 R HA -0.168 4.171 4.340 -0.002 0.000 0.251 195 R C 1.015 177.360 176.300 0.076 0.000 0.886 195 R CA 1.780 57.962 56.100 0.136 0.000 0.634 195 R CB -2.752 27.615 30.300 0.110 0.000 1.282 195 R HN 1.292 nan 8.270 nan 0.000 0.487 196 G N -1.691 107.143 108.800 0.056 0.000 3.736 196 G HA2 0.042 4.001 3.960 -0.002 0.000 0.196 196 G HA3 0.042 4.001 3.960 -0.002 0.000 0.196 196 G C 0.906 175.788 174.900 -0.031 0.000 1.811 196 G CA 0.713 45.823 45.100 0.016 0.000 1.175 196 G HN 1.516 nan 8.290 nan 0.000 0.429 197 F N 1.404 121.196 119.950 -0.262 0.000 2.094 197 F HA 0.398 4.925 4.527 -0.002 0.000 0.291 197 F C 2.453 178.045 175.800 -0.346 0.000 1.109 197 F CA 1.808 59.545 58.000 -0.439 0.000 1.221 197 F CB -0.332 38.246 39.000 -0.704 0.000 1.014 197 F HN 0.141 nan 8.300 nan 0.000 0.473 198 F N 0.639 120.503 119.950 -0.143 0.000 2.214 198 F HA -0.244 4.282 4.527 -0.002 0.000 0.302 198 F C 2.429 178.055 175.800 -0.291 0.000 1.063 198 F CA 0.875 58.729 58.000 -0.243 0.000 1.319 198 F CB -0.743 38.152 39.000 -0.175 0.000 1.046 198 F HN 0.201 nan 8.300 nan 0.000 0.505 199 G N -1.038 107.725 108.800 -0.061 0.000 2.603 199 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.214 199 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.214 199 G C 0.443 175.261 174.900 -0.136 0.000 1.140 199 G CA 0.323 45.379 45.100 -0.074 0.000 0.800 199 G HN 0.436 nan 8.290 nan 0.000 0.533 200 C N 0.512 119.665 119.300 -0.246 0.000 2.642 200 C HA 0.402 4.861 4.460 -0.002 0.000 0.420 200 C C 0.604 175.486 174.990 -0.180 0.000 1.349 200 C CA -1.079 57.826 59.018 -0.188 0.000 1.821 200 C CB -0.534 27.031 27.740 -0.291 0.000 2.637 200 C HN 0.341 nan 8.230 nan 0.000 0.605 201 N N 1.054 119.725 118.700 -0.049 0.000 2.546 201 N HA 0.175 4.914 4.740 -0.002 0.000 0.286 201 N C 1.138 176.614 175.510 -0.056 0.000 1.259 201 N CA -0.346 52.669 53.050 -0.058 0.000 0.939 201 N CB -0.274 38.196 38.487 -0.029 0.000 1.243 201 N HN 0.751 nan 8.380 nan 0.000 0.511 202 H N -0.009 118.854 119.070 -0.345 0.000 2.325 202 H HA -0.214 4.341 4.556 -0.001 0.000 0.293 202 H C 0.906 175.962 175.328 -0.455 0.000 1.106 202 H CA 1.579 57.383 56.048 -0.406 0.000 1.247 202 H CB 0.006 29.466 29.762 -0.502 0.000 1.359 202 H HN 0.367 nan 8.280 nan 0.000 0.488 203 F N -0.217 119.604 119.950 -0.215 0.000 2.134 203 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 203 F C 2.691 178.400 175.800 -0.151 0.000 1.097 203 F CA 0.891 58.558 58.000 -0.554 0.000 1.264 203 F CB -0.905 37.491 39.000 -1.007 0.000 1.001 203 F HN -0.036 nan 8.300 nan 0.000 0.479 204 V N -0.242 119.715 119.914 0.072 0.000 2.323 204 V HA -0.199 3.920 4.120 -0.002 0.000 0.244 204 V C 2.262 178.430 176.094 0.122 0.000 1.041 204 V CA 1.407 63.778 62.300 0.119 0.000 1.025 204 V CB -0.367 31.495 31.823 0.064 0.000 0.656 204 V HN 0.162 nan 8.190 nan 0.000 0.451 205 L N 0.823 122.082 121.223 0.060 0.000 2.012 205 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 205 L C 2.705 179.649 176.870 0.123 0.000 1.073 205 L CA 2.456 57.336 54.840 0.067 0.000 0.748 205 L CB -1.507 40.546 42.059 -0.011 0.000 0.891 205 L HN 0.378 nan 8.230 nan 0.000 0.431 206 A N -1.106 121.780 122.820 0.110 0.000 2.076 206 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 206 A C 2.105 179.858 177.584 0.280 0.000 1.160 206 A CA 1.798 53.941 52.037 0.177 0.000 0.653 206 A CB -0.495 18.633 19.000 0.213 0.000 0.801 206 A HN 0.486 nan 8.150 nan 0.000 0.455 207 N N -1.268 117.604 118.700 0.286 0.000 2.415 207 N HA 0.004 4.743 4.740 -0.002 0.000 0.174 207 N C 1.742 177.360 175.510 0.181 0.000 1.048 207 N CA 0.672 53.869 53.050 0.246 0.000 0.895 207 N CB -0.180 38.479 38.487 0.286 0.000 1.036 207 N HN 0.640 nan 8.380 nan 0.000 0.449 208 Q N -0.802 119.103 119.800 0.175 0.000 2.123 208 Q HA -0.108 4.231 4.340 -0.002 0.000 0.199 208 Q C 1.609 177.697 176.000 0.147 0.000 0.966 208 Q CA 0.874 56.756 55.803 0.132 0.000 0.845 208 Q CB -0.078 28.730 28.738 0.115 0.000 0.907 208 Q HN 0.497 nan 8.270 nan 0.000 0.439 209 W N 0.775 122.054 121.300 -0.036 0.000 2.518 209 W HA -0.080 4.580 4.660 -0.001 0.000 0.273 209 W C 0.964 177.449 176.519 -0.057 0.000 1.247 209 W CA 0.545 57.831 57.345 -0.099 0.000 1.288 209 W CB -0.305 29.021 29.460 -0.224 0.000 1.107 209 W HN 0.142 nan 8.180 nan 0.000 0.586 210 L N 0.911 122.246 121.223 0.187 0.000 1.993 210 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 210 L C 2.697 179.537 176.870 -0.050 0.000 1.074 210 L CA 1.803 56.679 54.840 0.060 0.000 0.746 210 L CB -0.959 41.171 42.059 0.118 0.000 0.896 210 L HN -0.137 nan 8.230 nan 0.000 0.435 211 E N -0.224 119.971 120.200 -0.009 0.000 2.130 211 E HA -0.324 4.025 4.350 -0.002 0.000 0.196 211 E C 2.148 178.704 176.600 -0.073 0.000 0.998 211 E CA 1.214 57.597 56.400 -0.029 0.000 0.806 211 E CB -0.163 29.536 29.700 -0.001 0.000 0.738 211 E HN 0.486 nan 8.360 nan 0.000 0.459 212 Q N 0.155 119.896 119.800 -0.099 0.000 2.197 212 Q HA -0.166 4.173 4.340 -0.002 0.000 0.207 212 Q C 1.722 177.593 176.000 -0.214 0.000 0.984 212 Q CA 1.197 56.910 55.803 -0.151 0.000 0.869 212 Q CB 0.050 28.675 28.738 -0.187 0.000 0.906 212 Q HN 0.182 nan 8.270 nan 0.000 0.426 213 R N -2.057 118.287 120.500 -0.261 0.000 2.334 213 R HA 0.103 4.442 4.340 -0.002 0.000 0.216 213 R C 1.164 177.374 176.300 -0.150 0.000 0.905 213 R CA 0.519 56.464 56.100 -0.259 0.000 1.064 213 R CB 0.878 30.966 30.300 -0.354 0.000 1.046 213 R HN 0.365 nan 8.270 nan 0.000 0.508 214 G N 1.097 109.830 108.800 -0.111 0.000 2.284 214 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.230 214 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.230 214 G C -0.060 174.808 174.900 -0.052 0.000 1.021 214 G CA -0.256 44.802 45.100 -0.071 0.000 0.619 214 G HN 0.375 nan 8.290 nan 0.000 0.510 215 E N 1.745 121.911 120.200 -0.057 0.000 2.414 215 E HA 0.343 4.692 4.350 -0.002 0.000 0.263 215 E C 0.713 177.300 176.600 -0.020 0.000 1.000 215 E CA 0.584 56.965 56.400 -0.031 0.000 0.914 215 E CB 0.624 30.313 29.700 -0.019 0.000 0.948 215 E HN 0.213 nan 8.360 nan 0.000 0.444 216 T N 4.347 118.891 114.554 -0.017 0.000 2.934 216 T HA 0.072 4.421 4.350 -0.002 0.000 0.306 216 T C -2.024 172.661 174.700 -0.024 0.000 1.042 216 T CA -1.442 60.647 62.100 -0.018 0.000 1.145 216 T CB 0.421 69.277 68.868 -0.019 0.000 0.982 216 T HN 0.238 nan 8.240 nan 0.000 0.544 217 P HA 0.301 nan 4.420 nan 0.000 0.273 217 P C -0.399 176.828 177.300 -0.122 0.000 1.250 217 P CA -0.365 62.715 63.100 -0.034 0.000 0.793 217 P CB 0.536 32.239 31.700 0.004 0.000 1.011 218 I N 0.640 121.060 120.570 -0.251 0.000 2.353 218 I HA 0.168 4.337 4.170 -0.002 0.000 0.293 218 I C 0.683 176.445 176.117 -0.591 0.000 0.992 218 I CA -0.523 60.458 61.300 -0.533 0.000 1.268 218 I CB 0.733 38.105 38.000 -1.047 0.000 1.387 218 I HN 0.211 nan 8.210 nan 0.000 0.478 219 D N 5.816 125.996 120.400 -0.367 0.000 2.338 219 D HA 0.051 4.690 4.640 -0.002 0.000 0.255 219 D C 0.106 176.288 176.300 -0.196 0.000 1.237 219 D CA -0.033 53.873 54.000 -0.158 0.000 0.883 219 D CB 0.508 41.296 40.800 -0.019 0.000 1.087 219 D HN 0.369 nan 8.370 nan 0.000 0.485 220 W N 3.191 124.506 121.300 0.024 0.000 3.345 220 W HA 0.154 4.813 4.660 -0.001 0.000 0.282 220 W C 0.809 177.668 176.519 0.567 0.000 1.302 220 W CA -0.781 56.521 57.345 -0.071 0.000 1.724 220 W CB -0.024 29.269 29.460 -0.278 0.000 1.104 220 W HN 0.301 nan 8.180 nan 0.000 0.694 221 M N 2.105 122.101 119.600 0.661 0.000 2.113 221 M HA 0.409 4.888 4.480 -0.002 0.000 0.352 221 M C -2.528 173.982 176.300 0.350 0.000 1.170 221 M CA -2.096 53.460 55.300 0.428 0.000 1.053 221 M CB 0.773 33.375 32.600 0.004 0.000 1.601 221 M HN -0.344 nan 8.290 nan 0.000 0.459 222 P HA 0.070 nan 4.420 nan 0.000 0.265 222 P C -1.164 176.243 177.300 0.178 0.000 1.193 222 P CA -0.187 63.025 63.100 0.187 0.000 0.765 222 P CB 0.615 32.377 31.700 0.103 0.000 0.823 223 V N 4.203 124.222 119.914 0.174 0.000 3.046 223 V HA 0.554 4.673 4.120 -0.002 0.000 0.316 223 V C -0.628 175.514 176.094 0.081 0.000 1.104 223 V CA -0.817 61.552 62.300 0.115 0.000 1.006 223 V CB 2.194 34.066 31.823 0.080 0.000 1.058 223 V HN 0.285 nan 8.190 nan 0.000 0.440 224 L N 5.151 126.375 121.223 0.001 0.000 2.457 224 L HA 0.658 4.998 4.340 -0.002 0.000 0.266 224 L C -1.857 174.958 176.870 -0.091 0.000 0.979 224 L CA -0.554 54.230 54.840 -0.094 0.000 0.857 224 L CB 1.389 43.304 42.059 -0.241 0.000 1.213 224 L HN 0.677 nan 8.230 nan 0.000 0.418 225 P HA 0.875 nan 4.420 nan 0.000 0.288 225 P C -0.467 176.762 177.300 -0.117 0.000 1.333 225 P CA 0.530 63.586 63.100 -0.075 0.000 0.806 225 P CB 0.402 32.081 31.700 -0.036 0.000 2.004 226 A N -2.271 120.485 122.820 -0.106 0.000 4.972 226 A HA 0.465 4.784 4.320 -0.002 0.000 0.209 226 A C -0.860 176.688 177.584 -0.061 0.000 2.318 226 A CA 0.479 52.446 52.037 -0.117 0.000 0.683 226 A CB -1.553 nan 19.000 nan 0.000 0.976 226 A HN 1.364 nan 8.150 nan 0.000 0.452 227 E N -1.925 118.243 120.200 -0.052 0.000 4.236 227 E HA 0.714 5.063 4.350 -0.002 0.000 0.367 227 E C -0.159 176.430 176.600 -0.019 0.000 1.096 227 E CA 1.066 57.450 56.400 -0.026 0.000 0.849 227 E CB -0.263 nan 29.700 nan 0.000 1.173 227 E HN 2.672 nan 8.360 nan 0.000 0.561 228 S N 0.000 115.690 115.700 -0.016 0.000 2.498 228 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 228 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 228 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517