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 2vre_1_B DATA FIRST_RESID 23 DATA SEQUENCE MAPDHSYESL RVTSAQKHVL HVQLNRPNKR NAMNKVFWRE MVECFNKISR DATA SEQUENCE DADCRAVVIS GAGKMFTAGI DLMDMASDIL QPKGDDVARI SWYLRDIITR DATA SEQUENCE YQETFNVIER CPKPVIAAVH GGCIGGGVDL VTACDIRYCA QDAFFQVKEV DATA SEQUENCE DVGLAADVGT LQRLPKVIGN QSLVNELAFT ARKMMADEAL GSGLVSRVFP DATA SEQUENCE DKEVMLDAAL ALAAEISSKS PVAVQSTKVN LLYSRDHSVA ESLNYVASWN DATA SEQUENCE MSMLQTQDLV 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.305 176.300 0.009 0.000 1.140 23 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 23 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 24 A N 3.627 126.464 122.820 0.029 0.000 2.440 24 A HA 0.738 5.060 4.320 0.003 0.000 0.251 24 A C -2.292 175.338 177.584 0.077 0.000 1.089 24 A CA -1.002 51.077 52.037 0.070 0.000 0.779 24 A CB -0.484 18.586 19.000 0.117 0.000 1.022 24 A HN 0.485 nan 8.150 nan 0.000 0.492 25 P HA 0.169 nan 4.420 nan 0.000 0.268 25 P C -0.214 177.059 177.300 -0.046 0.000 1.204 25 P CA 0.635 63.733 63.100 -0.005 0.000 0.768 25 P CB 0.911 32.605 31.700 -0.010 0.000 0.842 26 D N 0.009 120.333 120.400 -0.127 0.000 2.839 26 D HA -0.135 4.507 4.640 0.003 0.000 0.194 26 D C -0.675 175.350 176.300 -0.459 0.000 0.988 26 D CA 0.969 54.810 54.000 -0.265 0.000 1.009 26 D CB -1.739 38.893 40.800 -0.281 0.000 1.067 26 D HN 0.552 nan 8.370 nan 0.000 0.444 27 H N 0.205 119.172 119.070 -0.173 0.000 2.866 27 H HA 0.591 5.148 4.556 0.003 0.000 0.287 27 H C -0.851 174.158 175.328 -0.531 0.000 1.106 27 H CA -0.113 55.744 56.048 -0.317 0.000 1.396 27 H CB 1.308 31.048 29.762 -0.035 0.000 1.469 27 H HN 0.016 nan 8.280 nan 0.000 0.500 28 S N 3.977 119.174 115.700 -0.837 0.000 2.557 28 S HA 0.655 5.127 4.470 0.003 0.000 0.291 28 S C -1.668 172.412 174.600 -0.866 0.000 1.116 28 S CA -0.448 57.388 58.200 -0.607 0.000 0.992 28 S CB 0.708 63.723 63.200 -0.307 0.000 1.028 28 S HN 0.408 nan 8.310 nan 0.000 0.484 29 Y N 1.440 121.744 120.300 0.006 0.000 2.571 29 Y HA 0.384 4.936 4.550 0.003 0.000 0.341 29 Y C 1.068 176.967 175.900 -0.001 0.000 1.076 29 Y CA -1.006 57.095 58.100 0.001 0.000 1.029 29 Y CB 1.136 39.594 38.460 -0.003 0.000 1.308 29 Y HN 0.625 nan 8.280 nan 0.000 0.461 30 E N 0.337 120.637 120.200 0.166 0.000 2.072 30 E HA -0.114 4.238 4.350 0.003 0.000 0.190 30 E C 1.314 177.967 176.600 0.089 0.000 0.982 30 E CA 1.812 58.269 56.400 0.096 0.000 0.803 30 E CB 0.132 29.878 29.700 0.077 0.000 0.755 30 E HN 0.596 nan 8.360 nan 0.000 0.453 31 S N -0.390 115.374 115.700 0.107 0.000 2.524 31 S HA 0.186 4.658 4.470 0.003 0.000 0.215 31 S C 0.597 175.240 174.600 0.072 0.000 0.986 31 S CA -0.342 57.906 58.200 0.079 0.000 0.911 31 S CB 0.256 63.525 63.200 0.115 0.000 0.805 31 S HN -0.032 nan 8.310 nan 0.000 0.501 32 L N 1.276 122.557 121.223 0.097 0.000 2.381 32 L HA 0.617 4.959 4.340 0.003 0.000 0.268 32 L C -0.238 176.704 176.870 0.119 0.000 0.997 32 L CA -0.831 54.048 54.840 0.065 0.000 0.818 32 L CB 2.201 44.227 42.059 -0.056 0.000 1.310 32 L HN 0.036 nan 8.230 nan 0.000 0.416 33 R N 1.714 122.232 120.500 0.031 0.000 2.393 33 R HA 0.672 5.014 4.340 0.003 0.000 0.315 33 R C -1.672 174.595 176.300 -0.054 0.000 0.952 33 R CA -0.516 55.589 56.100 0.007 0.000 0.842 33 R CB 1.894 32.169 30.300 -0.042 0.000 1.163 33 R HN 0.434 nan 8.270 nan 0.000 0.450 34 V N 4.091 123.996 119.914 -0.016 0.000 2.357 34 V HA 0.394 4.516 4.120 0.003 0.000 0.284 34 V C 0.118 176.168 176.094 -0.074 0.000 1.018 34 V CA -0.623 61.619 62.300 -0.096 0.000 0.841 34 V CB 1.426 33.144 31.823 -0.176 0.000 0.991 34 V HN 0.947 nan 8.190 nan 0.000 0.437 35 T N 0.610 115.120 114.554 -0.075 0.000 2.924 35 T HA 0.707 5.059 4.350 0.003 0.000 0.291 35 T C -0.091 174.616 174.700 0.012 0.000 1.045 35 T CA -0.454 61.635 62.100 -0.019 0.000 1.015 35 T CB 2.000 70.866 68.868 -0.003 0.000 1.103 35 T HN 0.740 nan 8.240 nan 0.000 0.496 36 S N -0.244 115.466 115.700 0.015 0.000 2.359 36 S HA 0.613 5.085 4.470 0.003 0.000 0.148 36 S C 1.066 175.671 174.600 0.009 0.000 1.610 36 S CA -0.281 57.928 58.200 0.015 0.000 1.274 36 S CB 0.294 63.498 63.200 0.006 0.000 1.380 36 S HN 1.077 nan 8.310 nan 0.000 0.380 37 A N 1.820 124.651 122.820 0.018 0.000 1.832 37 A HA 0.338 4.659 4.320 0.003 0.000 0.214 37 A C 1.563 179.141 177.584 -0.009 0.000 1.200 37 A CA 1.500 53.540 52.037 0.005 0.000 0.610 37 A CB -1.225 17.782 19.000 0.011 0.000 0.842 37 A HN 1.186 nan 8.150 nan 0.000 0.444 38 Q N 0.294 120.089 119.800 -0.007 0.000 2.352 38 Q HA 0.423 4.765 4.340 0.003 0.000 0.260 38 Q C 0.108 176.091 176.000 -0.029 0.000 0.976 38 Q CA -0.009 55.786 55.803 -0.014 0.000 0.881 38 Q CB -0.275 28.460 28.738 -0.005 0.000 1.235 38 Q HN 0.597 nan 8.270 nan 0.000 0.419 39 K N 1.011 121.375 120.400 -0.060 0.000 2.491 39 K HA -0.022 4.300 4.320 0.003 0.000 0.279 39 K C -0.417 176.122 176.600 -0.102 0.000 1.026 39 K CA 0.717 56.901 56.287 -0.171 0.000 1.070 39 K CB -0.027 32.357 32.500 -0.192 0.000 0.887 39 K HN 0.988 nan 8.250 nan 0.000 0.481 40 H N -0.801 118.276 119.070 0.012 0.000 3.641 40 H HA -0.168 4.390 4.556 0.003 0.000 0.193 40 H C -0.639 174.697 175.328 0.012 0.000 1.013 40 H CA 1.005 57.062 56.048 0.015 0.000 1.212 40 H CB -1.547 28.224 29.762 0.016 0.000 1.089 40 H HN 0.277 nan 8.280 nan 0.000 0.339 41 V N 2.187 122.152 119.914 0.085 0.000 2.435 41 V HA 0.414 4.536 4.120 0.003 0.000 0.290 41 V C 0.763 176.877 176.094 0.034 0.000 1.030 41 V CA -0.509 61.824 62.300 0.055 0.000 0.881 41 V CB 2.381 34.224 31.823 0.033 0.000 0.983 41 V HN 0.068 nan 8.190 nan 0.000 0.445 42 L N 4.322 125.560 121.223 0.025 0.000 2.325 42 L HA 0.553 4.895 4.340 0.003 0.000 0.278 42 L C -0.185 176.720 176.870 0.059 0.000 1.023 42 L CA -0.515 54.325 54.840 -0.000 0.000 0.811 42 L CB 1.514 43.521 42.059 -0.087 0.000 1.249 42 L HN 0.692 nan 8.230 nan 0.000 0.431 43 H N 2.962 121.995 119.070 -0.061 0.000 2.638 43 H HA 0.453 5.011 4.556 0.003 0.000 0.317 43 H C -1.412 173.887 175.328 -0.047 0.000 1.006 43 H CA -0.837 55.192 56.048 -0.032 0.000 1.222 43 H CB 1.510 31.263 29.762 -0.015 0.000 1.419 43 H HN 0.296 nan 8.280 nan 0.000 0.489 44 V N 6.083 126.035 119.914 0.063 0.000 2.383 44 V HA 0.114 4.236 4.120 0.003 0.000 0.275 44 V C 0.057 176.106 176.094 -0.074 0.000 1.036 44 V CA -0.299 61.961 62.300 -0.068 0.000 0.889 44 V CB 1.285 33.085 31.823 -0.039 0.000 0.985 44 V HN 0.774 nan 8.190 nan 0.000 0.459 45 Q N 3.989 123.674 119.800 -0.192 0.000 2.333 45 Q HA 0.472 4.813 4.340 0.003 0.000 0.268 45 Q C -1.276 174.678 176.000 -0.076 0.000 1.007 45 Q CA -1.013 54.697 55.803 -0.154 0.000 0.810 45 Q CB 1.631 30.210 28.738 -0.266 0.000 1.264 45 Q HN 0.595 nan 8.270 nan 0.000 0.452 46 L N 3.872 125.048 121.223 -0.078 0.000 2.513 46 L HA 0.054 4.396 4.340 0.003 0.000 0.272 46 L C 0.238 177.049 176.870 -0.097 0.000 1.187 46 L CA 0.852 55.626 54.840 -0.110 0.000 0.895 46 L CB 0.052 41.941 42.059 -0.283 0.000 1.147 46 L HN 0.570 nan 8.230 nan 0.000 0.483 47 N N 3.243 121.905 118.700 -0.064 0.000 2.723 47 N HA 0.279 5.021 4.740 0.003 0.000 0.290 47 N C -0.680 174.807 175.510 -0.040 0.000 1.882 47 N CA -0.309 52.715 53.050 -0.044 0.000 0.851 47 N CB 0.261 38.736 38.487 -0.021 0.000 1.234 47 N HN 0.458 nan 8.380 nan 0.000 0.491 48 R N 1.029 121.489 120.500 -0.067 0.000 2.701 48 R HA 0.253 4.594 4.340 0.003 0.000 0.281 48 R C -1.821 174.443 176.300 -0.060 0.000 1.367 48 R CA -1.259 54.806 56.100 -0.057 0.000 1.510 48 R CB 1.144 31.401 30.300 -0.072 0.000 1.306 48 R HN 0.257 nan 8.270 nan 0.000 0.682 49 P HA -0.250 nan 4.420 nan 0.000 0.216 49 P C 0.540 177.825 177.300 -0.024 0.000 1.150 49 P CA 1.408 64.490 63.100 -0.030 0.000 0.843 49 P CB 0.084 31.779 31.700 -0.008 0.000 0.787 50 N N 0.979 119.668 118.700 -0.019 0.000 2.133 50 N HA -0.193 4.548 4.740 0.003 0.000 0.193 50 N C 0.979 176.478 175.510 -0.018 0.000 1.012 50 N CA 1.442 54.484 53.050 -0.013 0.000 0.871 50 N CB -0.765 37.716 38.487 -0.009 0.000 1.011 50 N HN 0.236 nan 8.380 nan 0.000 0.435 51 K N 0.480 120.861 120.400 -0.032 0.000 2.618 51 K HA 0.229 4.551 4.320 0.003 0.000 0.207 51 K C -0.191 176.373 176.600 -0.061 0.000 1.058 51 K CA -0.387 55.878 56.287 -0.038 0.000 1.086 51 K CB 0.701 33.179 32.500 -0.036 0.000 0.827 51 K HN 0.184 nan 8.250 nan 0.000 0.481 52 R N 1.392 121.854 120.500 -0.063 0.000 3.516 52 R HA -0.185 4.157 4.340 0.003 0.000 0.271 52 R C -0.535 175.676 176.300 -0.149 0.000 1.098 52 R CA 0.551 56.598 56.100 -0.089 0.000 0.732 52 R CB -2.094 28.164 30.300 -0.070 0.000 1.152 52 R HN 0.381 nan 8.270 nan 0.000 0.455 53 N N -2.693 115.909 118.700 -0.163 0.000 2.696 53 N HA -0.243 4.498 4.740 0.003 0.000 0.249 53 N C 0.176 175.495 175.510 -0.317 0.000 1.090 53 N CA 1.439 54.339 53.050 -0.250 0.000 0.716 53 N CB -1.095 37.200 38.487 -0.319 0.000 1.020 53 N HN 0.687 nan 8.380 nan 0.000 0.548 54 A N 0.138 122.826 122.820 -0.219 0.000 2.561 54 A HA 0.209 4.531 4.320 0.003 0.000 0.234 54 A C 0.986 178.392 177.584 -0.297 0.000 1.055 54 A CA 0.310 52.226 52.037 -0.201 0.000 0.756 54 A CB 0.135 19.079 19.000 -0.093 0.000 0.986 54 A HN 0.328 nan 8.150 nan 0.000 0.505 55 M N 4.076 123.464 119.600 -0.353 0.000 2.261 55 M HA 0.139 4.621 4.480 0.003 0.000 0.349 55 M C 0.234 176.506 176.300 -0.046 0.000 1.305 55 M CA -0.510 54.444 55.300 -0.577 0.000 1.240 55 M CB -0.077 31.966 32.600 -0.929 0.000 1.394 55 M HN 0.858 nan 8.290 nan 0.000 0.438 56 N N 2.841 121.540 118.700 -0.002 0.000 2.405 56 N HA 0.267 5.009 4.740 0.003 0.000 0.269 56 N C 0.264 175.970 175.510 0.326 0.000 1.249 56 N CA -0.557 52.599 53.050 0.178 0.000 0.974 56 N CB 0.701 39.248 38.487 0.100 0.000 1.204 56 N HN 0.347 nan 8.380 nan 0.000 0.565 57 K N -0.539 120.054 120.400 0.322 0.000 2.097 57 K HA -0.060 4.262 4.320 0.003 0.000 0.206 57 K C 1.715 178.473 176.600 0.263 0.000 1.049 57 K CA 1.200 57.705 56.287 0.362 0.000 0.933 57 K CB -0.445 32.194 32.500 0.232 0.000 0.717 57 K HN 0.248 nan 8.250 nan 0.000 0.442 58 V N 1.530 121.545 119.914 0.169 0.000 2.332 58 V HA -0.270 3.852 4.120 0.003 0.000 0.248 58 V C 2.024 178.150 176.094 0.054 0.000 1.055 58 V CA 1.885 64.248 62.300 0.105 0.000 1.038 58 V CB -0.592 31.285 31.823 0.091 0.000 0.651 58 V HN 0.253 nan 8.190 nan 0.000 0.450 59 F N 0.131 120.002 119.950 -0.132 0.000 2.091 59 F HA -0.244 4.285 4.527 0.003 0.000 0.299 59 F C 2.014 177.585 175.800 -0.383 0.000 1.103 59 F CA 1.838 59.652 58.000 -0.309 0.000 1.228 59 F CB -0.516 38.194 39.000 -0.483 0.000 0.984 59 F HN 0.185 nan 8.300 nan 0.000 0.477 60 W N 0.842 121.975 121.300 -0.278 0.000 2.338 60 W HA -0.130 4.531 4.660 0.003 0.000 0.304 60 W C 2.682 178.931 176.519 -0.450 0.000 1.212 60 W CA 1.696 58.728 57.345 -0.522 0.000 1.264 60 W CB -0.616 28.478 29.460 -0.610 0.000 1.142 60 W HN -0.108 nan 8.180 nan 0.000 0.512 61 R N 0.094 120.546 120.500 -0.081 0.000 2.073 61 R HA -0.088 4.254 4.340 0.003 0.000 0.229 61 R C 1.885 178.097 176.300 -0.146 0.000 1.120 61 R CA 1.457 57.517 56.100 -0.066 0.000 0.967 61 R CB -0.479 29.828 30.300 0.012 0.000 0.862 61 R HN 0.310 nan 8.270 nan 0.000 0.436 62 E N 0.057 120.124 120.200 -0.222 0.000 2.216 62 E HA -0.070 4.282 4.350 0.003 0.000 0.192 62 E C 2.033 178.361 176.600 -0.454 0.000 0.988 62 E CA 0.571 56.809 56.400 -0.271 0.000 0.834 62 E CB 0.130 29.694 29.700 -0.226 0.000 0.772 62 E HN 0.200 nan 8.360 nan 0.000 0.479 63 M N 0.457 119.736 119.600 -0.535 0.000 2.086 63 M HA -0.144 4.338 4.480 0.003 0.000 0.261 63 M C 2.446 178.654 176.300 -0.152 0.000 1.067 63 M CA 1.155 56.204 55.300 -0.417 0.000 1.116 63 M CB -0.651 31.522 32.600 -0.711 0.000 1.348 63 M HN 0.054 nan 8.290 nan 0.000 0.407 64 V N 0.346 120.155 119.914 -0.175 0.000 2.255 64 V HA -0.294 3.828 4.120 0.003 0.000 0.247 64 V C 2.370 178.461 176.094 -0.005 0.000 1.051 64 V CA 2.238 64.504 62.300 -0.058 0.000 1.018 64 V CB -0.870 30.919 31.823 -0.056 0.000 0.641 64 V HN 0.524 nan 8.190 nan 0.000 0.445 65 E N -0.835 119.346 120.200 -0.032 0.000 2.070 65 E HA -0.321 4.031 4.350 0.003 0.000 0.197 65 E C 2.331 178.964 176.600 0.055 0.000 1.004 65 E CA 2.041 58.460 56.400 0.032 0.000 0.805 65 E CB -0.284 29.468 29.700 0.088 0.000 0.744 65 E HN 0.665 nan 8.360 nan 0.000 0.451 66 C N -0.305 118.949 119.300 -0.077 0.000 2.436 66 C HA -0.123 4.339 4.460 0.003 0.000 0.277 66 C C 2.462 177.402 174.990 -0.084 0.000 1.241 66 C CA 0.801 59.764 59.018 -0.091 0.000 1.721 66 C CB -1.374 26.055 27.740 -0.518 0.000 2.043 66 C HN 0.533 nan 8.230 nan 0.000 0.472 67 F N 1.424 121.354 119.950 -0.034 0.000 2.325 67 F HA 0.011 4.539 4.527 0.003 0.000 0.299 67 F C 2.336 178.157 175.800 0.036 0.000 1.090 67 F CA 1.413 59.415 58.000 0.003 0.000 1.392 67 F CB -0.512 38.475 39.000 -0.022 0.000 1.053 67 F HN 0.284 nan 8.300 nan 0.000 0.521 68 N N 0.486 119.284 118.700 0.163 0.000 2.142 68 N HA -0.134 4.607 4.740 0.003 0.000 0.186 68 N C 1.758 177.323 175.510 0.092 0.000 1.023 68 N CA 1.075 54.194 53.050 0.115 0.000 0.852 68 N CB -0.311 38.226 38.487 0.083 0.000 0.998 68 N HN 0.243 nan 8.380 nan 0.000 0.424 69 K N 0.731 121.183 120.400 0.087 0.000 2.009 69 K HA -0.059 4.263 4.320 0.003 0.000 0.210 69 K C 2.086 178.745 176.600 0.099 0.000 1.049 69 K CA 1.010 57.342 56.287 0.076 0.000 0.929 69 K CB -0.247 32.291 32.500 0.064 0.000 0.714 69 K HN 0.155 nan 8.250 nan 0.000 0.440 70 I N 0.953 121.583 120.570 0.099 0.000 2.208 70 I HA -0.318 3.854 4.170 0.003 0.000 0.245 70 I C 2.169 178.335 176.117 0.081 0.000 1.097 70 I CA 1.193 62.525 61.300 0.053 0.000 1.363 70 I CB -0.295 37.631 38.000 -0.122 0.000 1.051 70 I HN 0.104 nan 8.210 nan 0.000 0.413 71 S N 0.359 116.123 115.700 0.106 0.000 2.399 71 S HA -0.131 4.340 4.470 0.003 0.000 0.231 71 S C 1.838 176.492 174.600 0.089 0.000 1.022 71 S CA 1.162 59.428 58.200 0.110 0.000 0.983 71 S CB -0.257 63.015 63.200 0.121 0.000 0.803 71 S HN 0.440 nan 8.310 nan 0.000 0.480 72 R N 0.832 121.378 120.500 0.077 0.000 2.317 72 R HA 0.146 4.488 4.340 0.003 0.000 0.208 72 R C -0.284 176.050 176.300 0.057 0.000 0.914 72 R CA 0.066 56.203 56.100 0.062 0.000 1.060 72 R CB 0.048 30.378 30.300 0.050 0.000 1.015 72 R HN 0.159 nan 8.270 nan 0.000 0.498 73 D N 0.634 121.074 120.400 0.067 0.000 2.393 73 D HA 0.151 4.793 4.640 0.003 0.000 0.232 73 D C 0.827 177.169 176.300 0.070 0.000 1.192 73 D CA -0.219 53.822 54.000 0.068 0.000 0.882 73 D CB 1.288 42.141 40.800 0.087 0.000 1.038 73 D HN 0.106 nan 8.370 nan 0.000 0.499 74 A N 3.636 126.492 122.820 0.061 0.000 2.019 74 A HA -0.179 4.143 4.320 0.003 0.000 0.219 74 A C 1.809 179.440 177.584 0.078 0.000 1.164 74 A CA 1.273 53.346 52.037 0.059 0.000 0.644 74 A CB -0.177 18.851 19.000 0.047 0.000 0.805 74 A HN 0.575 nan 8.150 nan 0.000 0.449 75 D N -1.301 119.161 120.400 0.103 0.000 2.269 75 D HA -0.055 4.587 4.640 0.003 0.000 0.208 75 D C 0.634 177.071 176.300 0.229 0.000 0.963 75 D CA 0.546 54.652 54.000 0.177 0.000 0.864 75 D CB -0.181 40.693 40.800 0.124 0.000 0.936 75 D HN 0.354 nan 8.370 nan 0.000 0.505 76 C N 0.609 119.990 119.300 0.137 0.000 2.435 76 C HA 0.468 4.930 4.460 0.003 0.000 0.375 76 C C 1.334 176.377 174.990 0.088 0.000 1.281 76 C CA -0.510 58.580 59.018 0.120 0.000 1.963 76 C CB -0.193 27.594 27.740 0.078 0.000 2.490 76 C HN 0.292 nan 8.230 nan 0.000 0.557 77 R N 3.019 123.570 120.500 0.086 0.000 2.394 77 R HA 0.428 4.770 4.340 0.003 0.000 0.220 77 R C 0.111 176.437 176.300 0.043 0.000 0.887 77 R CA 0.325 56.445 56.100 0.033 0.000 1.034 77 R CB 0.601 30.882 30.300 -0.031 0.000 1.179 77 R HN 0.747 nan 8.270 nan 0.000 0.561 78 A N 0.463 123.317 122.820 0.057 0.000 2.604 78 A HA 0.613 4.935 4.320 0.003 0.000 0.295 78 A C -1.440 176.174 177.584 0.050 0.000 1.067 78 A CA -0.550 51.515 52.037 0.047 0.000 0.683 78 A CB 1.780 20.797 19.000 0.028 0.000 1.281 78 A HN -0.076 nan 8.150 nan 0.000 0.407 79 V N 0.606 120.556 119.914 0.060 0.000 2.709 79 V HA 0.665 4.787 4.120 0.003 0.000 0.308 79 V C -0.553 175.588 176.094 0.079 0.000 1.062 79 V CA -0.673 61.675 62.300 0.079 0.000 0.901 79 V CB 1.718 33.630 31.823 0.148 0.000 1.003 79 V HN 0.805 nan 8.190 nan 0.000 0.425 80 V N 5.122 125.087 119.914 0.085 0.000 2.555 80 V HA 0.578 4.700 4.120 0.003 0.000 0.302 80 V C -0.395 175.845 176.094 0.243 0.000 1.038 80 V CA -0.460 61.889 62.300 0.082 0.000 0.887 80 V CB 1.944 33.722 31.823 -0.076 0.000 0.991 80 V HN 0.701 nan 8.190 nan 0.000 0.434 81 I N 4.190 124.912 120.570 0.254 0.000 2.436 81 I HA 0.652 4.823 4.170 0.003 0.000 0.289 81 I C 0.104 176.477 176.117 0.428 0.000 1.010 81 I CA -0.061 61.448 61.300 0.349 0.000 1.098 81 I CB 1.971 40.188 38.000 0.363 0.000 1.266 81 I HN 0.786 nan 8.210 nan 0.000 0.434 82 S N 3.807 119.780 115.700 0.454 0.000 2.806 82 S HA 0.903 5.375 4.470 0.003 0.000 0.306 82 S C -0.502 174.266 174.600 0.280 0.000 1.167 82 S CA -0.835 57.675 58.200 0.517 0.000 0.847 82 S CB 2.005 65.481 63.200 0.461 0.000 1.216 82 S HN 0.732 nan 8.310 nan 0.000 0.532 83 G N -0.317 108.656 108.800 0.289 0.000 2.513 83 G HA2 0.699 4.661 3.960 0.003 0.000 0.317 83 G HA3 0.699 4.661 3.960 0.003 0.000 0.317 83 G C -0.315 174.686 174.900 0.169 0.000 1.277 83 G CA -0.555 44.567 45.100 0.036 0.000 0.955 83 G HN 1.092 nan 8.290 nan 0.000 0.484 84 A N 0.832 123.681 122.820 0.047 0.000 2.386 84 A HA 0.831 5.153 4.320 0.003 0.000 0.248 84 A C 1.300 178.934 177.584 0.083 0.000 1.082 84 A CA 1.106 53.176 52.037 0.056 0.000 0.789 84 A CB 0.007 19.007 19.000 0.000 0.000 1.025 84 A HN 2.688 nan 8.150 nan 0.000 0.490 85 G N 1.169 110.024 108.800 0.091 0.000 2.512 85 G HA2 -0.201 3.761 3.960 0.003 0.000 0.240 85 G HA3 -0.201 3.761 3.960 0.003 0.000 0.240 85 G C 0.588 175.612 174.900 0.207 0.000 1.246 85 G CA 0.240 45.397 45.100 0.094 0.000 0.919 85 G HN 0.752 nan 8.290 nan 0.000 0.577 86 K N 0.386 120.865 120.400 0.131 0.000 2.296 86 K HA 0.126 4.448 4.320 0.003 0.000 0.200 86 K C 1.388 178.025 176.600 0.062 0.000 1.048 86 K CA 1.857 58.228 56.287 0.141 0.000 0.966 86 K CB -0.134 32.404 32.500 0.063 0.000 0.754 86 K HN 0.842 nan 8.250 nan 0.000 0.466 87 M N -3.634 115.897 119.600 -0.115 0.000 2.578 87 M HA 0.277 4.758 4.480 0.003 0.000 0.276 87 M C 0.163 176.205 176.300 -0.431 0.000 1.245 87 M CA -0.720 54.315 55.300 -0.441 0.000 0.871 87 M CB 1.077 33.516 32.600 -0.270 0.000 1.722 87 M HN -0.208 nan 8.290 nan 0.000 0.473 88 F N 1.600 121.159 119.950 -0.653 0.000 2.026 88 F HA 0.057 4.586 4.527 0.003 0.000 0.296 88 F C 0.808 176.449 175.800 -0.265 0.000 1.133 88 F CA 2.578 60.352 58.000 -0.377 0.000 1.188 88 F CB 0.147 38.935 39.000 -0.354 0.000 0.968 88 F HN 0.819 nan 8.300 nan 0.000 0.476 89 T N -1.967 112.414 114.554 -0.287 0.000 3.087 89 T HA 0.520 4.872 4.350 0.003 0.000 0.351 89 T C 0.014 174.593 174.700 -0.202 0.000 1.520 89 T CA -0.302 61.607 62.100 -0.319 0.000 1.111 89 T CB 1.126 69.729 68.868 -0.443 0.000 1.353 89 T HN 0.267 nan 8.240 nan 0.000 0.481 90 A N 2.176 124.895 122.820 -0.168 0.000 2.208 90 A HA 0.641 4.963 4.320 0.003 0.000 0.209 90 A C 1.527 179.075 177.584 -0.060 0.000 1.161 90 A CA 1.406 53.389 52.037 -0.090 0.000 0.782 90 A CB -1.169 17.794 19.000 -0.062 0.000 0.816 90 A HN 2.135 nan 8.150 nan 0.000 0.477 91 G N -0.775 107.963 108.800 -0.104 0.000 2.482 91 G HA2 -0.151 3.811 3.960 0.003 0.000 0.214 91 G HA3 -0.151 3.811 3.960 0.003 0.000 0.214 91 G C -0.013 174.875 174.900 -0.020 0.000 1.271 91 G CA -0.296 44.778 45.100 -0.042 0.000 0.944 91 G HN 0.807 nan 8.290 nan 0.000 0.568 92 I N 1.439 122.081 120.570 0.120 0.000 2.692 92 I HA 0.175 4.347 4.170 0.003 0.000 0.284 92 I C 0.272 176.469 176.117 0.132 0.000 1.159 92 I CA -0.095 61.338 61.300 0.222 0.000 1.423 92 I CB 0.521 38.728 38.000 0.346 0.000 1.380 92 I HN 0.560 nan 8.210 nan 0.000 0.580 93 D N 7.426 127.911 120.400 0.142 0.000 2.348 93 D HA 0.035 4.677 4.640 0.003 0.000 0.259 93 D C 1.062 177.430 176.300 0.114 0.000 1.296 93 D CA 0.126 54.185 54.000 0.098 0.000 0.931 93 D CB 0.717 41.574 40.800 0.094 0.000 1.067 93 D HN 0.518 nan 8.370 nan 0.000 0.503 94 L N 3.579 124.853 121.223 0.086 0.000 2.265 94 L HA -0.210 4.132 4.340 0.003 0.000 0.215 94 L C 2.381 179.294 176.870 0.071 0.000 1.117 94 L CA 0.555 55.443 54.840 0.079 0.000 0.782 94 L CB -0.279 41.817 42.059 0.062 0.000 0.914 94 L HN 0.460 nan 8.230 nan 0.000 0.441 95 M N -0.618 119.022 119.600 0.067 0.000 2.065 95 M HA -0.205 4.277 4.480 0.003 0.000 0.259 95 M C 1.731 178.076 176.300 0.076 0.000 1.069 95 M CA 1.837 57.174 55.300 0.062 0.000 1.110 95 M CB -1.337 31.296 32.600 0.056 0.000 1.328 95 M HN 0.159 nan 8.290 nan 0.000 0.405 96 D N 0.542 121.002 120.400 0.100 0.000 2.183 96 D HA -0.033 4.609 4.640 0.003 0.000 0.203 96 D C 2.402 178.773 176.300 0.118 0.000 0.969 96 D CA 1.912 55.985 54.000 0.120 0.000 0.842 96 D CB -0.386 40.513 40.800 0.164 0.000 0.957 96 D HN 0.394 nan 8.370 nan 0.000 0.484 97 M N 0.473 120.145 119.600 0.120 0.000 2.229 97 M HA 0.245 4.727 4.480 0.003 0.000 0.264 97 M C 2.375 178.707 176.300 0.053 0.000 1.063 97 M CA 1.940 57.293 55.300 0.088 0.000 1.114 97 M CB -1.514 31.145 32.600 0.098 0.000 1.387 97 M HN 0.172 nan 8.290 nan 0.000 0.420 98 A N 0.675 123.530 122.820 0.058 0.000 1.877 98 A HA 0.118 4.439 4.320 0.003 0.000 0.216 98 A C 2.796 180.408 177.584 0.047 0.000 1.186 98 A CA 2.822 54.886 52.037 0.046 0.000 0.620 98 A CB -1.380 17.647 19.000 0.044 0.000 0.822 98 A HN 1.134 nan 8.150 nan 0.000 0.443 99 S N 0.356 116.089 115.700 0.056 0.000 2.372 99 S HA -0.309 4.162 4.470 0.003 0.000 0.227 99 S C 1.692 176.334 174.600 0.069 0.000 1.044 99 S CA 2.109 60.345 58.200 0.060 0.000 1.050 99 S CB -0.620 62.622 63.200 0.069 0.000 0.901 99 S HN 0.558 nan 8.310 nan 0.000 0.447 100 D N 0.465 120.902 120.400 0.061 0.000 2.117 100 D HA 0.021 4.662 4.640 0.003 0.000 0.198 100 D C 2.096 178.447 176.300 0.085 0.000 0.982 100 D CA 1.713 55.751 54.000 0.062 0.000 0.828 100 D CB -0.446 40.319 40.800 -0.058 0.000 0.967 100 D HN 0.575 nan 8.370 nan 0.000 0.464 101 I N 0.257 120.853 120.570 0.043 0.000 3.081 101 I HA 0.248 4.419 4.170 0.003 0.000 0.274 101 I C 2.652 178.793 176.117 0.041 0.000 1.178 101 I CA 1.120 62.444 61.300 0.039 0.000 1.460 101 I CB -1.426 36.581 38.000 0.012 0.000 1.137 101 I HN 0.130 nan 8.210 nan 0.000 0.443 102 L N -0.444 120.800 121.223 0.036 0.000 2.270 102 L HA 0.563 4.905 4.340 0.003 0.000 0.210 102 L C 1.948 178.831 176.870 0.021 0.000 1.104 102 L CA 1.834 56.690 54.840 0.027 0.000 0.804 102 L CB -1.681 40.393 42.059 0.026 0.000 0.937 102 L HN 1.102 nan 8.230 nan 0.000 0.450 103 Q N 1.529 121.346 119.800 0.027 0.000 2.788 103 Q HA 0.572 4.913 4.340 0.003 0.000 0.261 103 Q C -2.792 173.207 176.000 -0.002 0.000 1.029 103 Q CA -1.464 54.343 55.803 0.007 0.000 0.848 103 Q CB -0.304 28.439 28.738 0.008 0.000 1.185 103 Q HN 0.677 nan 8.270 nan 0.000 0.482 104 P HA 0.491 nan 4.420 nan 0.000 0.286 104 P C -0.248 176.813 177.300 -0.398 0.000 1.269 104 P CA -0.127 62.913 63.100 -0.100 0.000 0.787 104 P CB 1.030 32.756 31.700 0.043 0.000 0.920 105 K N 1.339 121.146 120.400 -0.988 0.000 2.298 105 K HA 0.598 4.919 4.320 0.003 0.000 0.280 105 K C 0.627 176.899 176.600 -0.547 0.000 1.032 105 K CA 0.246 56.078 56.287 -0.758 0.000 0.958 105 K CB -0.421 31.621 32.500 -0.763 0.000 0.978 105 K HN 1.049 nan 8.250 nan 0.000 0.472 106 G N -0.540 108.106 108.800 -0.258 0.000 2.528 106 G HA2 0.411 4.372 3.960 0.003 0.000 0.681 106 G HA3 0.411 4.372 3.960 0.003 0.000 0.681 106 G C 0.251 175.104 174.900 -0.079 0.000 1.340 106 G CA 0.803 45.827 45.100 -0.126 0.000 0.855 106 G HN 1.069 nan 8.290 nan 0.000 0.649 107 D N 0.880 121.254 120.400 -0.043 0.000 2.096 107 D HA 0.328 4.970 4.640 0.003 0.000 0.207 107 D C 1.187 177.480 176.300 -0.012 0.000 0.976 107 D CA 2.179 56.162 54.000 -0.028 0.000 0.875 107 D CB -0.494 40.293 40.800 -0.021 0.000 1.009 107 D HN 1.127 nan 8.370 nan 0.000 0.449 108 D N -1.381 119.021 120.400 0.005 0.000 2.451 108 D HA 0.287 4.929 4.640 0.003 0.000 0.259 108 D C 1.329 177.649 176.300 0.034 0.000 1.201 108 D CA -0.128 53.883 54.000 0.017 0.000 1.028 108 D CB 1.295 42.108 40.800 0.021 0.000 1.095 108 D HN 0.105 nan 8.370 nan 0.000 0.539 109 V N 0.244 120.179 119.914 0.035 0.000 2.287 109 V HA -0.236 3.886 4.120 0.003 0.000 0.248 109 V C 2.506 178.641 176.094 0.068 0.000 1.053 109 V CA 2.611 64.935 62.300 0.041 0.000 1.027 109 V CB -1.235 30.604 31.823 0.027 0.000 0.646 109 V HN 0.775 nan 8.190 nan 0.000 0.447 110 A N 0.002 122.874 122.820 0.087 0.000 1.908 110 A HA -0.266 4.056 4.320 0.003 0.000 0.218 110 A C 2.357 180.101 177.584 0.266 0.000 1.181 110 A CA 2.135 54.261 52.037 0.148 0.000 0.627 110 A CB -0.516 18.581 19.000 0.162 0.000 0.818 110 A HN 0.547 nan 8.150 nan 0.000 0.445 111 R N -0.611 120.009 120.500 0.200 0.000 2.075 111 R HA 0.005 4.347 4.340 0.003 0.000 0.232 111 R C 2.005 178.426 176.300 0.202 0.000 1.126 111 R CA 1.440 57.660 56.100 0.201 0.000 0.963 111 R CB -0.507 29.838 30.300 0.075 0.000 0.858 111 R HN 0.581 nan 8.270 nan 0.000 0.435 112 I N 0.572 121.219 120.570 0.129 0.000 2.163 112 I HA -0.329 3.843 4.170 0.003 0.000 0.243 112 I C 2.171 178.408 176.117 0.199 0.000 1.085 112 I CA 1.330 62.712 61.300 0.137 0.000 1.347 112 I CB -0.334 37.709 38.000 0.072 0.000 1.044 112 I HN 0.102 nan 8.210 nan 0.000 0.408 113 S N -0.146 115.635 115.700 0.135 0.000 2.365 113 S HA -0.238 4.234 4.470 0.003 0.000 0.225 113 S C 1.606 176.241 174.600 0.059 0.000 1.039 113 S CA 1.656 59.885 58.200 0.048 0.000 1.033 113 S CB -0.502 62.671 63.200 -0.045 0.000 0.887 113 S HN 0.446 nan 8.310 nan 0.000 0.447 114 W N 0.546 121.874 121.300 0.047 0.000 2.363 114 W HA -0.126 4.535 4.660 0.003 0.000 0.296 114 W C 2.309 178.860 176.519 0.053 0.000 1.212 114 W CA 1.068 58.435 57.345 0.037 0.000 1.260 114 W CB -0.716 28.768 29.460 0.040 0.000 1.131 114 W HN 0.402 nan 8.180 nan 0.000 0.530 115 Y N 0.440 120.853 120.300 0.189 0.000 2.145 115 Y HA -0.241 4.311 4.550 0.003 0.000 0.286 115 Y C 2.129 178.033 175.900 0.006 0.000 1.145 115 Y CA 1.928 60.075 58.100 0.079 0.000 1.148 115 Y CB -0.784 37.705 38.460 0.048 0.000 0.981 115 Y HN -0.159 nan 8.280 nan 0.000 0.507 116 L N -0.010 121.183 121.223 -0.050 0.000 2.083 116 L HA -0.210 4.131 4.340 0.003 0.000 0.209 116 L C 2.789 179.531 176.870 -0.213 0.000 1.083 116 L CA 1.627 56.346 54.840 -0.202 0.000 0.752 116 L CB -0.612 41.412 42.059 -0.059 0.000 0.899 116 L HN 0.184 nan 8.230 nan 0.000 0.433 117 R N 0.501 120.922 120.500 -0.131 0.000 2.083 117 R HA -0.247 4.095 4.340 0.003 0.000 0.237 117 R C 1.981 178.200 176.300 -0.134 0.000 1.137 117 R CA 2.315 58.333 56.100 -0.136 0.000 0.951 117 R CB -0.267 29.941 30.300 -0.153 0.000 0.851 117 R HN 0.335 nan 8.270 nan 0.000 0.434 118 D N -0.067 120.268 120.400 -0.109 0.000 2.123 118 D HA -0.160 4.482 4.640 0.003 0.000 0.196 118 D C 1.870 178.050 176.300 -0.201 0.000 0.992 118 D CA 1.394 55.331 54.000 -0.106 0.000 0.833 118 D CB -0.016 40.749 40.800 -0.057 0.000 0.954 118 D HN 0.318 nan 8.370 nan 0.000 0.455 119 I N 0.037 120.393 120.570 -0.357 0.000 2.252 119 I HA -0.204 3.968 4.170 0.003 0.000 0.245 119 I C 2.330 178.150 176.117 -0.495 0.000 1.102 119 I CA 0.710 61.709 61.300 -0.502 0.000 1.385 119 I CB -0.172 37.412 38.000 -0.693 0.000 1.064 119 I HN 0.125 nan 8.210 nan 0.000 0.414 120 I N 0.161 120.512 120.570 -0.365 0.000 2.163 120 I HA -0.317 3.855 4.170 0.003 0.000 0.243 120 I C 2.501 178.538 176.117 -0.132 0.000 1.085 120 I CA 1.693 62.841 61.300 -0.253 0.000 1.347 120 I CB -0.642 37.257 38.000 -0.168 0.000 1.044 120 I HN 0.238 nan 8.210 nan 0.000 0.408 121 T N 0.393 114.883 114.554 -0.106 0.000 2.746 121 T HA -0.146 4.205 4.350 0.003 0.000 0.267 121 T C 2.002 176.697 174.700 -0.010 0.000 1.039 121 T CA 1.168 63.242 62.100 -0.044 0.000 1.142 121 T CB -0.229 68.617 68.868 -0.037 0.000 0.866 121 T HN 0.303 nan 8.240 nan 0.000 0.444 122 R N -0.025 120.465 120.500 -0.017 0.000 2.073 122 R HA -0.088 4.254 4.340 0.003 0.000 0.234 122 R C 2.323 178.716 176.300 0.156 0.000 1.134 122 R CA 1.425 57.559 56.100 0.057 0.000 0.952 122 R CB -0.486 29.849 30.300 0.058 0.000 0.850 122 R HN 0.386 nan 8.270 nan 0.000 0.433 123 Y N 1.537 121.715 120.300 -0.204 0.000 2.274 123 Y HA -0.171 4.381 4.550 0.003 0.000 0.290 123 Y C 2.343 178.181 175.900 -0.103 0.000 1.145 123 Y CA 0.873 58.800 58.100 -0.287 0.000 1.203 123 Y CB -0.576 37.499 38.460 -0.641 0.000 0.984 123 Y HN 0.165 nan 8.280 nan 0.000 0.533 124 Q N -0.495 119.364 119.800 0.098 0.000 2.124 124 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 124 Q C 2.087 178.117 176.000 0.051 0.000 0.977 124 Q CA 1.472 57.336 55.803 0.102 0.000 0.850 124 Q CB -0.114 28.668 28.738 0.073 0.000 0.901 124 Q HN 0.285 nan 8.270 nan 0.000 0.429 125 E N 0.210 120.422 120.200 0.019 0.000 2.160 125 E HA -0.154 4.198 4.350 0.003 0.000 0.195 125 E C 1.702 178.253 176.600 -0.082 0.000 0.991 125 E CA 1.581 57.975 56.400 -0.009 0.000 0.810 125 E CB -0.207 29.495 29.700 0.004 0.000 0.742 125 E HN 0.244 nan 8.360 nan 0.000 0.466 126 T N -0.141 114.309 114.554 -0.174 0.000 2.721 126 T HA -0.187 4.165 4.350 0.003 0.000 0.268 126 T C 1.028 175.431 174.700 -0.496 0.000 1.038 126 T CA 1.671 63.515 62.100 -0.426 0.000 1.145 126 T CB -0.323 68.212 68.868 -0.555 0.000 0.858 126 T HN 0.175 nan 8.240 nan 0.000 0.459 127 F N 0.579 120.535 119.950 0.010 0.000 2.622 127 F HA 0.334 4.862 4.527 0.003 0.000 0.288 127 F C 2.061 177.814 175.800 -0.078 0.000 1.120 127 F CA -0.697 57.270 58.000 -0.056 0.000 1.423 127 F CB -0.757 38.256 39.000 0.023 0.000 1.127 127 F HN -0.011 nan 8.300 nan 0.000 0.588 128 N N 1.104 119.859 118.700 0.092 0.000 2.094 128 N HA -0.163 4.578 4.740 0.003 0.000 0.191 128 N C 2.221 177.733 175.510 0.002 0.000 1.023 128 N CA 1.939 55.014 53.050 0.042 0.000 0.857 128 N CB -0.784 37.724 38.487 0.034 0.000 1.013 128 N HN 0.304 nan 8.380 nan 0.000 0.426 129 V N -1.056 118.841 119.914 -0.028 0.000 2.594 129 V HA -0.100 4.022 4.120 0.003 0.000 0.253 129 V C 2.052 178.103 176.094 -0.073 0.000 1.069 129 V CA 1.161 63.453 62.300 -0.013 0.000 1.082 129 V CB -0.767 31.072 31.823 0.026 0.000 0.680 129 V HN 0.160 nan 8.190 nan 0.000 0.469 130 I N 0.660 121.078 120.570 -0.254 0.000 2.252 130 I HA -0.196 3.976 4.170 0.003 0.000 0.245 130 I C 2.778 178.823 176.117 -0.119 0.000 1.102 130 I CA 2.274 63.328 61.300 -0.410 0.000 1.385 130 I CB -0.352 37.370 38.000 -0.464 0.000 1.064 130 I HN 0.406 nan 8.210 nan 0.000 0.414 131 E N 1.093 121.257 120.200 -0.060 0.000 2.107 131 E HA -0.177 4.175 4.350 0.003 0.000 0.191 131 E C 2.370 178.976 176.600 0.009 0.000 0.982 131 E CA 0.781 57.169 56.400 -0.019 0.000 0.809 131 E CB 0.115 29.808 29.700 -0.010 0.000 0.756 131 E HN 0.298 nan 8.360 nan 0.000 0.459 132 R N -0.103 120.411 120.500 0.024 0.000 2.148 132 R HA -0.029 4.312 4.340 0.003 0.000 0.227 132 R C 0.876 177.223 176.300 0.078 0.000 1.103 132 R CA 0.459 56.590 56.100 0.051 0.000 0.983 132 R CB -0.435 29.901 30.300 0.059 0.000 0.874 132 R HN 0.207 nan 8.270 nan 0.000 0.451 133 C N 3.286 122.646 119.300 0.099 0.000 2.648 133 C HA 0.097 4.558 4.460 0.003 0.000 0.406 133 C C -1.110 173.944 174.990 0.106 0.000 1.406 133 C CA -1.722 57.383 59.018 0.145 0.000 1.610 133 C CB 0.537 28.433 27.740 0.260 0.000 2.451 133 C HN 0.308 nan 8.230 nan 0.000 0.608 134 P HA 0.042 nan 4.420 nan 0.000 0.249 134 P C -0.150 177.191 177.300 0.069 0.000 1.229 134 P CA 0.686 63.830 63.100 0.074 0.000 0.788 134 P CB 0.021 31.776 31.700 0.093 0.000 1.072 135 K N 1.533 121.985 120.400 0.086 0.000 2.322 135 K HA 0.280 4.601 4.320 0.003 0.000 0.283 135 K C -2.373 174.270 176.600 0.072 0.000 1.042 135 K CA -2.125 54.207 56.287 0.075 0.000 0.958 135 K CB -0.795 31.756 32.500 0.086 0.000 0.984 135 K HN 0.007 nan 8.250 nan 0.000 0.473 136 P HA -0.016 nan 4.420 nan 0.000 0.266 136 P C -0.895 176.435 177.300 0.049 0.000 1.195 136 P CA -0.171 62.947 63.100 0.030 0.000 0.768 136 P CB 0.589 32.293 31.700 0.006 0.000 0.838 137 V N 5.347 125.288 119.914 0.045 0.000 2.444 137 V HA 0.371 4.493 4.120 0.003 0.000 0.294 137 V C 0.262 176.360 176.094 0.007 0.000 1.022 137 V CA -0.406 61.937 62.300 0.072 0.000 0.850 137 V CB 1.345 33.235 31.823 0.112 0.000 0.992 137 V HN 0.356 nan 8.190 nan 0.000 0.426 138 I N 4.193 124.756 120.570 -0.012 0.000 2.339 138 I HA 0.650 4.822 4.170 0.003 0.000 0.290 138 I C 0.609 176.699 176.117 -0.044 0.000 0.994 138 I CA -0.301 60.940 61.300 -0.099 0.000 1.191 138 I CB 1.694 39.578 38.000 -0.193 0.000 1.343 138 I HN 0.683 nan 8.210 nan 0.000 0.458 139 A N 5.375 128.162 122.820 -0.054 0.000 2.328 139 A HA 0.797 5.119 4.320 0.003 0.000 0.284 139 A C 0.054 177.609 177.584 -0.048 0.000 1.160 139 A CA -0.396 51.623 52.037 -0.031 0.000 0.818 139 A CB 0.581 19.530 19.000 -0.085 0.000 1.087 139 A HN 0.802 nan 8.150 nan 0.000 0.504 140 A N 3.134 125.950 122.820 -0.008 0.000 2.431 140 A HA 0.574 4.896 4.320 0.003 0.000 0.318 140 A C -0.607 176.978 177.584 0.001 0.000 1.330 140 A CA -0.354 51.715 52.037 0.055 0.000 0.804 140 A CB 0.315 19.363 19.000 0.081 0.000 1.135 140 A HN 0.843 nan 8.150 nan 0.000 0.483 141 V N 5.562 125.412 119.914 -0.106 0.000 2.427 141 V HA 0.478 4.599 4.120 0.003 0.000 0.286 141 V C 0.056 176.138 176.094 -0.021 0.000 1.034 141 V CA -0.464 61.656 62.300 -0.301 0.000 0.893 141 V CB 1.090 32.591 31.823 -0.536 0.000 0.982 141 V HN 0.960 nan 8.190 nan 0.000 0.452 142 H N 2.618 121.647 119.070 -0.068 0.000 2.797 142 H HA 0.767 5.325 4.556 0.003 0.000 0.372 142 H C 0.263 175.528 175.328 -0.105 0.000 1.168 142 H CA -0.132 55.886 56.048 -0.050 0.000 1.163 142 H CB 1.717 31.489 29.762 0.017 0.000 1.778 142 H HN 1.002 nan 8.280 nan 0.000 0.551 143 G N 0.271 108.950 108.800 -0.202 0.000 2.633 143 G HA2 -0.173 3.788 3.960 0.003 0.000 0.263 143 G HA3 -0.173 3.788 3.960 0.003 0.000 0.263 143 G C 0.352 174.867 174.900 -0.643 0.000 1.310 143 G CA -0.031 44.895 45.100 -0.291 0.000 0.914 143 G HN 1.115 nan 8.290 nan 0.000 0.569 144 G N -1.522 106.777 108.800 -0.833 0.000 2.441 144 G HA2 0.497 4.459 3.960 0.003 0.000 0.243 144 G HA3 0.497 4.459 3.960 0.003 0.000 0.243 144 G C 0.223 174.600 174.900 -0.872 0.000 1.281 144 G CA 0.895 45.034 45.100 -1.601 0.000 0.854 144 G HN 1.782 nan 8.290 nan 0.000 0.560 145 C N 4.890 123.654 119.300 -0.893 0.000 2.437 145 C HA 0.678 5.139 4.460 0.003 0.000 0.307 145 C C -0.163 174.701 174.990 -0.209 0.000 1.093 145 C CA -1.012 57.770 59.018 -0.392 0.000 1.463 145 C CB -1.701 25.713 27.740 -0.543 0.000 1.926 145 C HN 0.540 nan 8.230 nan 0.000 0.420 146 I N 6.153 126.664 120.570 -0.099 0.000 2.433 146 I HA 0.594 4.766 4.170 0.003 0.000 0.292 146 I C 1.178 177.318 176.117 0.037 0.000 1.001 146 I CA 0.797 62.099 61.300 0.004 0.000 1.119 146 I CB 1.800 39.820 38.000 0.034 0.000 1.289 146 I HN 0.922 nan 8.210 nan 0.000 0.438 147 G N 4.485 113.329 108.800 0.072 0.000 2.686 147 G HA2 -0.359 3.603 3.960 0.003 0.000 0.329 147 G HA3 -0.359 3.603 3.960 0.003 0.000 0.329 147 G C 1.115 176.073 174.900 0.096 0.000 1.187 147 G CA 0.584 45.738 45.100 0.089 0.000 0.965 147 G HN 0.947 nan 8.290 nan 0.000 0.549 148 G N 0.816 109.698 108.800 0.136 0.000 2.462 148 G HA2 0.191 4.152 3.960 0.003 0.000 0.220 148 G HA3 0.191 4.152 3.960 0.003 0.000 0.220 148 G C 1.806 176.719 174.900 0.022 0.000 1.121 148 G CA 1.954 47.176 45.100 0.204 0.000 0.758 148 G HN 1.716 nan 8.290 nan 0.000 0.559 149 G N 0.330 109.130 108.800 0.001 0.000 2.422 149 G HA2 -0.096 3.866 3.960 0.003 0.000 0.218 149 G HA3 -0.096 3.866 3.960 0.003 0.000 0.218 149 G C 1.707 176.632 174.900 0.040 0.000 1.140 149 G CA 1.096 46.220 45.100 0.039 0.000 0.775 149 G HN 0.329 nan 8.290 nan 0.000 0.545 150 V N 1.374 121.306 119.914 0.030 0.000 2.427 150 V HA -0.141 3.981 4.120 0.003 0.000 0.248 150 V C 2.435 178.469 176.094 -0.101 0.000 1.051 150 V CA 1.899 64.215 62.300 0.026 0.000 1.048 150 V CB -0.378 31.485 31.823 0.068 0.000 0.666 150 V HN 0.361 nan 8.190 nan 0.000 0.456 151 D N 0.068 120.368 120.400 -0.166 0.000 2.123 151 D HA -0.186 4.456 4.640 0.003 0.000 0.196 151 D C 2.130 177.988 176.300 -0.737 0.000 0.992 151 D CA 1.435 55.255 54.000 -0.300 0.000 0.833 151 D CB 0.069 40.790 40.800 -0.132 0.000 0.954 151 D HN 0.389 nan 8.370 nan 0.000 0.455 152 L N 1.328 121.950 121.223 -1.002 0.000 1.976 152 L HA -0.169 4.172 4.340 0.003 0.000 0.209 152 L C 2.676 179.365 176.870 -0.302 0.000 1.071 152 L CA 1.252 55.542 54.840 -0.916 0.000 0.746 152 L CB -0.213 41.596 42.059 -0.416 0.000 0.890 152 L HN -0.039 nan 8.230 nan 0.000 0.432 153 V N -3.285 116.549 119.914 -0.133 0.000 2.809 153 V HA -0.151 3.971 4.120 0.003 0.000 0.256 153 V C 2.313 178.347 176.094 -0.100 0.000 1.080 153 V CA 1.684 63.941 62.300 -0.071 0.000 1.102 153 V CB -1.566 30.227 31.823 -0.050 0.000 0.705 153 V HN 0.694 nan 8.190 nan 0.000 0.475 154 T N -2.107 112.374 114.554 -0.122 0.000 3.085 154 T HA 0.304 4.655 4.350 0.003 0.000 0.263 154 T C 1.703 176.348 174.700 -0.092 0.000 1.127 154 T CA 0.984 63.020 62.100 -0.107 0.000 1.103 154 T CB -0.053 68.755 68.868 -0.099 0.000 0.921 154 T HN 0.762 nan 8.240 nan 0.000 0.510 155 A N 0.128 122.886 122.820 -0.104 0.000 2.178 155 A HA 0.381 4.703 4.320 0.003 0.000 0.211 155 A C 1.315 178.857 177.584 -0.069 0.000 1.157 155 A CA -0.351 51.646 52.037 -0.067 0.000 0.780 155 A CB -0.661 18.322 19.000 -0.029 0.000 0.828 155 A HN 0.641 nan 8.150 nan 0.000 0.476 156 C N 0.350 119.606 119.300 -0.073 0.000 2.500 156 C HA 0.240 4.701 4.460 0.003 0.000 0.367 156 C C 1.318 176.276 174.990 -0.054 0.000 1.283 156 C CA -0.534 58.450 59.018 -0.056 0.000 2.456 156 C CB 0.469 28.184 27.740 -0.042 0.000 2.457 156 C HN 0.591 nan 8.230 nan 0.000 0.632 157 D N 0.282 120.656 120.400 -0.044 0.000 2.162 157 D HA 0.114 4.756 4.640 0.003 0.000 0.203 157 D C 0.242 176.509 176.300 -0.055 0.000 0.967 157 D CA 1.461 55.435 54.000 -0.044 0.000 0.840 157 D CB 0.272 41.053 40.800 -0.031 0.000 0.972 157 D HN 0.497 nan 8.370 nan 0.000 0.482 158 I N -0.071 120.454 120.570 -0.075 0.000 2.686 158 I HA 0.332 4.504 4.170 0.003 0.000 0.295 158 I C -0.538 175.514 176.117 -0.109 0.000 1.114 158 I CA -0.761 60.481 61.300 -0.096 0.000 1.038 158 I CB 2.686 40.591 38.000 -0.158 0.000 1.238 158 I HN -0.426 nan 8.210 nan 0.000 0.420 159 R N 4.286 124.756 120.500 -0.050 0.000 2.476 159 R HA 0.568 4.910 4.340 0.003 0.000 0.305 159 R C -1.665 174.778 176.300 0.238 0.000 0.965 159 R CA -0.748 55.358 56.100 0.010 0.000 0.867 159 R CB 1.889 32.165 30.300 -0.041 0.000 1.176 159 R HN 0.345 nan 8.270 nan 0.000 0.447 160 Y N 1.128 121.462 120.300 0.057 0.000 2.528 160 Y HA 0.595 5.147 4.550 0.003 0.000 0.335 160 Y C 0.463 176.453 175.900 0.151 0.000 1.093 160 Y CA -1.948 56.244 58.100 0.154 0.000 1.134 160 Y CB 1.801 40.388 38.460 0.212 0.000 1.253 160 Y HN 0.701 nan 8.280 nan 0.000 0.478 161 C N -0.092 119.418 119.300 0.351 0.000 3.241 161 C HA 0.982 5.444 4.460 0.003 0.000 0.312 161 C C -0.234 174.910 174.990 0.257 0.000 1.350 161 C CA -1.119 58.053 59.018 0.257 0.000 1.415 161 C CB 0.848 28.745 27.740 0.261 0.000 1.770 161 C HN 1.090 nan 8.230 nan 0.000 0.466 162 A N 0.697 123.634 122.820 0.194 0.000 2.271 162 A HA 0.535 4.857 4.320 0.003 0.000 0.288 162 A C 1.040 178.699 177.584 0.125 0.000 1.094 162 A CA -0.008 52.135 52.037 0.175 0.000 0.828 162 A CB 0.451 19.550 19.000 0.164 0.000 1.091 162 A HN 1.103 nan 8.150 nan 0.000 0.493 163 Q N 0.228 120.090 119.800 0.103 0.000 2.291 163 Q HA -0.159 4.183 4.340 0.003 0.000 0.206 163 Q C 0.965 177.015 176.000 0.085 0.000 0.976 163 Q CA 2.332 58.181 55.803 0.076 0.000 0.875 163 Q CB -0.126 28.646 28.738 0.056 0.000 0.927 163 Q HN 0.876 nan 8.270 nan 0.000 0.450 164 D N -1.189 119.268 120.400 0.094 0.000 2.349 164 D HA 0.093 4.735 4.640 0.003 0.000 0.224 164 D C 0.052 176.412 176.300 0.101 0.000 1.029 164 D CA 0.422 54.485 54.000 0.105 0.000 0.879 164 D CB -0.399 40.466 40.800 0.108 0.000 0.906 164 D HN 0.227 nan 8.370 nan 0.000 0.528 165 A N 0.180 123.029 122.820 0.048 0.000 2.386 165 A HA 0.537 4.858 4.320 0.003 0.000 0.248 165 A C -0.255 177.314 177.584 -0.025 0.000 1.082 165 A CA -0.477 51.490 52.037 -0.116 0.000 0.789 165 A CB 0.001 18.899 19.000 -0.170 0.000 1.025 165 A HN 0.382 nan 8.150 nan 0.000 0.490 166 F N -1.508 118.238 119.950 -0.341 0.000 2.654 166 F HA 0.797 5.325 4.527 0.003 0.000 0.308 166 F C -1.672 173.834 175.800 -0.491 0.000 1.108 166 F CA -1.744 56.117 58.000 -0.231 0.000 0.957 166 F CB 1.040 39.995 39.000 -0.075 0.000 1.309 166 F HN 0.332 nan 8.300 nan 0.000 0.446 167 F N 1.547 121.596 119.950 0.166 0.000 2.532 167 F HA 0.652 5.181 4.527 0.003 0.000 0.321 167 F C -0.402 175.495 175.800 0.162 0.000 1.089 167 F CA -0.625 57.411 58.000 0.061 0.000 0.926 167 F CB 2.250 41.248 39.000 -0.003 0.000 1.168 167 F HN 0.713 nan 8.300 nan 0.000 0.459 168 Q N 2.092 122.050 119.800 0.264 0.000 2.275 168 Q HA 0.441 4.782 4.340 0.003 0.000 0.258 168 Q C -1.839 174.243 176.000 0.137 0.000 0.960 168 Q CA -0.501 55.428 55.803 0.211 0.000 0.801 168 Q CB 2.267 31.158 28.738 0.255 0.000 1.302 168 Q HN 0.577 nan 8.270 nan 0.000 0.433 169 V N 5.025 124.999 119.914 0.100 0.000 2.153 169 V HA 0.045 4.166 4.120 0.003 0.000 0.250 169 V C 1.018 177.153 176.094 0.068 0.000 1.334 169 V CA 0.076 62.415 62.300 0.065 0.000 1.249 169 V CB 0.210 32.048 31.823 0.024 0.000 1.371 169 V HN 0.663 nan 8.190 nan 0.000 0.498 170 K N 2.529 122.978 120.400 0.081 0.000 2.366 170 K HA -0.061 4.261 4.320 0.003 0.000 0.198 170 K C 1.633 178.277 176.600 0.073 0.000 1.044 170 K CA 1.009 57.344 56.287 0.080 0.000 0.973 170 K CB 0.116 32.669 32.500 0.088 0.000 0.767 170 K HN 0.571 nan 8.250 nan 0.000 0.475 171 E N -0.090 120.154 120.200 0.073 0.000 2.114 171 E HA -0.212 4.140 4.350 0.003 0.000 0.199 171 E C 1.794 178.433 176.600 0.064 0.000 1.008 171 E CA 1.881 58.324 56.400 0.070 0.000 0.810 171 E CB -0.468 29.274 29.700 0.071 0.000 0.739 171 E HN 0.312 nan 8.360 nan 0.000 0.456 172 V N -0.473 119.481 119.914 0.068 0.000 2.469 172 V HA -0.251 3.871 4.120 0.003 0.000 0.251 172 V C 1.431 177.561 176.094 0.060 0.000 1.064 172 V CA 2.117 64.460 62.300 0.071 0.000 1.066 172 V CB -0.501 31.380 31.823 0.097 0.000 0.667 172 V HN 0.031 nan 8.190 nan 0.000 0.461 173 D N 0.655 121.090 120.400 0.058 0.000 2.264 173 D HA -0.046 4.596 4.640 0.003 0.000 0.208 173 D C 1.884 178.211 176.300 0.045 0.000 0.966 173 D CA 1.426 55.455 54.000 0.049 0.000 0.864 173 D CB 0.033 40.862 40.800 0.048 0.000 0.933 173 D HN 0.526 nan 8.370 nan 0.000 0.499 174 V N -1.010 118.933 119.914 0.049 0.000 3.647 174 V HA 0.281 4.403 4.120 0.003 0.000 0.279 174 V C 1.523 177.641 176.094 0.039 0.000 1.314 174 V CA 0.618 62.946 62.300 0.046 0.000 1.125 174 V CB 0.217 32.072 31.823 0.054 0.000 0.907 174 V HN 0.294 nan 8.190 nan 0.000 0.434 175 G N 1.302 110.125 108.800 0.039 0.000 2.131 175 G HA2 -0.168 3.793 3.960 0.003 0.000 0.201 175 G HA3 -0.168 3.793 3.960 0.003 0.000 0.201 175 G C -0.178 174.740 174.900 0.031 0.000 1.000 175 G CA 0.203 45.322 45.100 0.032 0.000 0.680 175 G HN 0.742 nan 8.290 nan 0.000 0.514 176 L N -3.090 118.156 121.223 0.038 0.000 2.424 176 L HA 0.994 5.336 4.340 0.003 0.000 0.258 176 L C 0.196 177.093 176.870 0.045 0.000 0.995 176 L CA -0.957 53.904 54.840 0.034 0.000 0.821 176 L CB 1.621 43.695 42.059 0.025 0.000 1.383 176 L HN 0.830 nan 8.230 nan 0.000 0.410 177 A N 1.893 124.738 122.820 0.042 0.000 2.450 177 A HA 0.642 4.964 4.320 0.003 0.000 0.255 177 A C 0.770 178.379 177.584 0.040 0.000 1.096 177 A CA 0.197 52.263 52.037 0.047 0.000 0.778 177 A CB 0.166 19.192 19.000 0.043 0.000 1.031 177 A HN 1.307 nan 8.150 nan 0.000 0.494 178 A N 2.909 125.756 122.820 0.045 0.000 2.561 178 A HA 0.308 4.630 4.320 0.003 0.000 0.251 178 A C 0.558 178.171 177.584 0.049 0.000 1.062 178 A CA 0.630 52.700 52.037 0.055 0.000 0.761 178 A CB -0.131 18.900 19.000 0.052 0.000 0.986 178 A HN 0.906 nan 8.150 nan 0.000 0.510 179 D N 1.600 122.036 120.400 0.059 0.000 2.500 179 D HA 0.100 4.742 4.640 0.003 0.000 0.217 179 D C 0.610 176.956 176.300 0.078 0.000 1.159 179 D CA 0.276 54.302 54.000 0.043 0.000 0.828 179 D CB -0.233 40.569 40.800 0.004 0.000 1.039 179 D HN 0.187 nan 8.370 nan 0.000 0.512 180 V N -0.150 119.853 119.914 0.148 0.000 3.052 180 V HA 0.452 4.574 4.120 0.003 0.000 0.254 180 V C 1.830 178.086 176.094 0.271 0.000 1.100 180 V CA 1.397 63.851 62.300 0.257 0.000 1.112 180 V CB 0.505 32.603 31.823 0.459 0.000 0.738 180 V HN 0.566 nan 8.190 nan 0.000 0.469 181 G N -1.453 107.448 108.800 0.169 0.000 3.751 181 G HA2 -0.151 3.811 3.960 0.003 0.000 0.216 181 G HA3 -0.151 3.811 3.960 0.003 0.000 0.216 181 G C 0.977 175.902 174.900 0.041 0.000 0.911 181 G CA 0.465 45.633 45.100 0.114 0.000 0.869 181 G HN 0.168 nan 8.290 nan 0.000 0.462 182 T N 2.222 116.796 114.554 0.033 0.000 2.684 182 T HA -0.060 4.292 4.350 0.003 0.000 0.267 182 T C 2.362 177.049 174.700 -0.022 0.000 1.036 182 T CA 1.530 63.626 62.100 -0.007 0.000 1.148 182 T CB -0.284 68.585 68.868 0.002 0.000 0.863 182 T HN 0.217 nan 8.240 nan 0.000 0.436 183 L N 0.507 121.722 121.223 -0.013 0.000 2.362 183 L HA -0.065 4.276 4.340 0.003 0.000 0.219 183 L C 2.505 179.355 176.870 -0.033 0.000 1.134 183 L CA 0.911 55.731 54.840 -0.033 0.000 0.807 183 L CB -0.446 41.599 42.059 -0.023 0.000 0.927 183 L HN 0.239 nan 8.230 nan 0.000 0.447 184 Q N -0.649 119.138 119.800 -0.021 0.000 2.297 184 Q HA 0.033 4.374 4.340 0.003 0.000 0.203 184 Q C 2.089 178.066 176.000 -0.039 0.000 0.931 184 Q CA 0.848 56.635 55.803 -0.028 0.000 0.885 184 Q CB 0.241 28.970 28.738 -0.015 0.000 0.991 184 Q HN 0.346 nan 8.270 nan 0.000 0.498 185 R N -0.888 119.589 120.500 -0.038 0.000 2.191 185 R HA 0.167 4.509 4.340 0.003 0.000 0.196 185 R C 1.835 178.097 176.300 -0.064 0.000 0.991 185 R CA 0.073 56.143 56.100 -0.050 0.000 1.075 185 R CB -0.253 30.020 30.300 -0.045 0.000 1.040 185 R HN 0.111 nan 8.270 nan 0.000 0.526 186 L N 3.137 124.319 121.223 -0.067 0.000 2.013 186 L HA -0.095 4.247 4.340 0.003 0.000 0.212 186 L C -1.081 175.740 176.870 -0.083 0.000 1.073 186 L CA 2.108 56.899 54.840 -0.082 0.000 0.753 186 L CB -0.913 41.097 42.059 -0.082 0.000 0.890 186 L HN 0.027 nan 8.230 nan 0.000 0.432 187 P HA -0.146 nan 4.420 nan 0.000 0.226 187 P C 0.786 178.046 177.300 -0.066 0.000 1.153 187 P CA 1.351 64.406 63.100 -0.074 0.000 0.777 187 P CB -0.136 31.522 31.700 -0.070 0.000 0.794 188 K N -0.182 120.179 120.400 -0.065 0.000 2.393 188 K HA 0.090 4.412 4.320 0.003 0.000 0.193 188 K C 1.674 178.237 176.600 -0.062 0.000 1.026 188 K CA 0.677 56.927 56.287 -0.061 0.000 1.064 188 K CB 0.148 32.611 32.500 -0.062 0.000 0.833 188 K HN 0.186 nan 8.250 nan 0.000 0.521 189 V N -1.094 118.777 119.914 -0.071 0.000 3.644 189 V HA 0.263 4.384 4.120 0.003 0.000 0.267 189 V C 0.862 176.909 176.094 -0.077 0.000 1.277 189 V CA -0.203 62.053 62.300 -0.074 0.000 1.096 189 V CB -0.653 31.118 31.823 -0.086 0.000 0.828 189 V HN 0.162 nan 8.190 nan 0.000 0.446 190 I N -3.503 117.020 120.570 -0.078 0.000 3.042 190 I HA 0.916 5.088 4.170 0.003 0.000 0.310 190 I C 1.175 177.256 176.117 -0.060 0.000 1.117 190 I CA -0.432 60.823 61.300 -0.074 0.000 1.003 190 I CB 1.658 39.604 38.000 -0.090 0.000 1.228 190 I HN -0.078 nan 8.210 nan 0.000 0.443 191 G N 1.327 110.096 108.800 -0.052 0.000 2.426 191 G HA2 -0.110 3.852 3.960 0.003 0.000 0.214 191 G HA3 -0.110 3.852 3.960 0.003 0.000 0.214 191 G C 0.575 175.450 174.900 -0.041 0.000 1.156 191 G CA 0.164 45.239 45.100 -0.042 0.000 0.802 191 G HN 0.642 nan 8.290 nan 0.000 0.534 192 N N 1.193 119.867 118.700 -0.044 0.000 2.421 192 N HA 0.081 4.823 4.740 0.003 0.000 0.260 192 N C 1.304 176.788 175.510 -0.043 0.000 1.173 192 N CA -0.183 52.844 53.050 -0.038 0.000 0.960 192 N CB 0.819 39.285 38.487 -0.036 0.000 1.273 192 N HN 0.092 nan 8.380 nan 0.000 0.497 193 Q N 1.126 120.903 119.800 -0.038 0.000 2.230 193 Q HA -0.084 4.257 4.340 0.003 0.000 0.202 193 Q C 1.553 177.530 176.000 -0.038 0.000 0.963 193 Q CA 0.592 56.369 55.803 -0.044 0.000 0.866 193 Q CB -0.346 28.371 28.738 -0.035 0.000 0.931 193 Q HN 0.614 nan 8.270 nan 0.000 0.452 194 S N 0.957 116.646 115.700 -0.019 0.000 2.359 194 S HA -0.157 4.315 4.470 0.003 0.000 0.224 194 S C 1.870 176.460 174.600 -0.016 0.000 1.035 194 S CA 1.164 59.363 58.200 -0.003 0.000 1.018 194 S CB -0.166 63.037 63.200 0.004 0.000 0.876 194 S HN 0.335 nan 8.310 nan 0.000 0.448 195 L N 1.690 122.896 121.223 -0.028 0.000 1.994 195 L HA 0.004 4.346 4.340 0.003 0.000 0.208 195 L C 2.303 179.133 176.870 -0.065 0.000 1.071 195 L CA 1.778 56.596 54.840 -0.036 0.000 0.745 195 L CB -0.962 41.076 42.059 -0.036 0.000 0.892 195 L HN 0.214 nan 8.230 nan 0.000 0.431 196 V N 0.844 120.707 119.914 -0.085 0.000 2.282 196 V HA -0.355 3.766 4.120 0.003 0.000 0.249 196 V C 2.472 178.445 176.094 -0.202 0.000 1.057 196 V CA 2.152 64.378 62.300 -0.123 0.000 1.032 196 V CB -1.049 30.704 31.823 -0.117 0.000 0.645 196 V HN 0.560 nan 8.190 nan 0.000 0.447 197 N N 0.001 118.569 118.700 -0.220 0.000 2.058 197 N HA -0.193 4.549 4.740 0.003 0.000 0.191 197 N C 1.901 177.179 175.510 -0.387 0.000 1.037 197 N CA 1.733 54.521 53.050 -0.437 0.000 0.848 197 N CB -0.488 37.882 38.487 -0.196 0.000 1.021 197 N HN 0.712 nan 8.380 nan 0.000 0.422 198 E N 1.104 121.257 120.200 -0.079 0.000 2.070 198 E HA -0.175 4.177 4.350 0.003 0.000 0.197 198 E C 1.965 178.554 176.600 -0.019 0.000 1.004 198 E CA 1.004 57.419 56.400 0.024 0.000 0.805 198 E CB -0.164 29.560 29.700 0.041 0.000 0.744 198 E HN 0.269 nan 8.360 nan 0.000 0.451 199 L N 0.345 121.530 121.223 -0.063 0.000 2.012 199 L HA -0.203 4.139 4.340 0.003 0.000 0.210 199 L C 2.768 179.601 176.870 -0.062 0.000 1.073 199 L CA 1.278 56.093 54.840 -0.042 0.000 0.748 199 L CB -0.604 41.433 42.059 -0.038 0.000 0.891 199 L HN 0.267 nan 8.230 nan 0.000 0.431 200 A N -0.319 122.393 122.820 -0.181 0.000 1.930 200 A HA -0.170 4.152 4.320 0.003 0.000 0.217 200 A C 1.928 179.448 177.584 -0.107 0.000 1.175 200 A CA 1.472 53.384 52.037 -0.208 0.000 0.627 200 A CB -0.600 18.168 19.000 -0.387 0.000 0.815 200 A HN 0.328 nan 8.150 nan 0.000 0.443 201 F N 0.349 120.307 119.950 0.013 0.000 2.416 201 F HA 0.017 4.546 4.527 0.003 0.000 0.296 201 F C 2.604 178.412 175.800 0.013 0.000 1.099 201 F CA 1.416 59.422 58.000 0.011 0.000 1.427 201 F CB -0.694 38.310 39.000 0.006 0.000 1.079 201 F HN 0.362 nan 8.300 nan 0.000 0.536 202 T N -3.670 110.985 114.554 0.168 0.000 2.990 202 T HA 0.517 4.868 4.350 0.003 0.000 0.250 202 T C 1.486 176.231 174.700 0.074 0.000 1.041 202 T CA 0.397 62.562 62.100 0.109 0.000 1.010 202 T CB 0.043 68.963 68.868 0.086 0.000 1.003 202 T HN 0.236 nan 8.240 nan 0.000 0.499 203 A N 1.897 124.757 122.820 0.067 0.000 2.816 203 A HA -0.242 4.080 4.320 0.003 0.000 0.270 203 A C 0.725 178.342 177.584 0.056 0.000 1.413 203 A CA 1.229 53.302 52.037 0.060 0.000 0.866 203 A CB -2.604 16.433 19.000 0.062 0.000 1.032 203 A HN 1.067 nan 8.150 nan 0.000 0.642 204 R N -0.170 120.359 120.500 0.048 0.000 2.582 204 R HA 0.563 4.905 4.340 0.003 0.000 0.271 204 R C -0.129 176.203 176.300 0.053 0.000 1.078 204 R CA -0.199 55.922 56.100 0.035 0.000 1.127 204 R CB 0.586 30.901 30.300 0.025 0.000 1.038 204 R HN 0.347 nan 8.270 nan 0.000 0.500 205 K N 2.167 122.581 120.400 0.023 0.000 2.298 205 K HA 0.101 4.422 4.320 0.003 0.000 0.280 205 K C -0.322 176.332 176.600 0.090 0.000 1.032 205 K CA -0.120 56.201 56.287 0.057 0.000 0.958 205 K CB 1.005 33.412 32.500 -0.155 0.000 0.978 205 K HN 0.557 nan 8.250 nan 0.000 0.472 206 M N 4.310 124.025 119.600 0.192 0.000 2.114 206 M HA 0.244 4.726 4.480 0.003 0.000 0.332 206 M C -1.105 175.359 176.300 0.274 0.000 1.014 206 M CA -0.776 54.633 55.300 0.182 0.000 0.956 206 M CB 0.893 33.589 32.600 0.159 0.000 1.551 206 M HN 0.501 nan 8.290 nan 0.000 0.427 207 M N 3.124 122.834 119.600 0.184 0.000 2.114 207 M HA 0.434 4.915 4.480 0.003 0.000 0.280 207 M C 1.236 177.656 176.300 0.199 0.000 1.209 207 M CA 0.518 55.937 55.300 0.198 0.000 1.044 207 M CB 0.609 33.273 32.600 0.106 0.000 1.404 207 M HN 0.846 nan 8.290 nan 0.000 0.499 208 A N -0.121 122.804 122.820 0.174 0.000 1.902 208 A HA -0.151 4.170 4.320 0.003 0.000 0.217 208 A C 1.630 179.268 177.584 0.090 0.000 1.181 208 A CA 2.011 54.146 52.037 0.162 0.000 0.623 208 A CB -0.852 18.220 19.000 0.120 0.000 0.818 208 A HN 0.854 nan 8.150 nan 0.000 0.443 209 D N -0.756 119.678 120.400 0.057 0.000 2.117 209 D HA -0.136 4.506 4.640 0.003 0.000 0.197 209 D C 1.919 178.227 176.300 0.014 0.000 0.987 209 D CA 1.475 55.487 54.000 0.020 0.000 0.829 209 D CB -0.292 40.516 40.800 0.014 0.000 0.961 209 D HN 0.708 nan 8.370 nan 0.000 0.460 210 E N 0.108 120.327 120.200 0.031 0.000 2.072 210 E HA -0.101 4.251 4.350 0.003 0.000 0.191 210 E C 1.985 178.583 176.600 -0.003 0.000 0.985 210 E CA 0.797 57.206 56.400 0.016 0.000 0.801 210 E CB 0.031 29.748 29.700 0.028 0.000 0.750 210 E HN 0.164 nan 8.360 nan 0.000 0.452 211 A N 1.020 123.850 122.820 0.017 0.000 1.940 211 A HA -0.183 4.138 4.320 0.003 0.000 0.219 211 A C 2.095 179.630 177.584 -0.082 0.000 1.176 211 A CA 1.197 53.191 52.037 -0.070 0.000 0.631 211 A CB -0.567 18.398 19.000 -0.058 0.000 0.814 211 A HN 0.363 nan 8.150 nan 0.000 0.446 212 L N -0.093 121.108 121.223 -0.038 0.000 2.027 212 L HA 0.022 4.364 4.340 0.003 0.000 0.206 212 L C 2.430 179.268 176.870 -0.054 0.000 1.074 212 L CA 2.369 57.178 54.840 -0.052 0.000 0.745 212 L CB -1.085 40.942 42.059 -0.053 0.000 0.898 212 L HN 0.287 nan 8.230 nan 0.000 0.433 213 G N -1.534 107.241 108.800 -0.043 0.000 2.422 213 G HA2 -0.255 3.706 3.960 0.003 0.000 0.218 213 G HA3 -0.255 3.706 3.960 0.003 0.000 0.218 213 G C 1.580 176.454 174.900 -0.044 0.000 1.140 213 G CA 0.933 46.009 45.100 -0.039 0.000 0.775 213 G HN 0.576 nan 8.290 nan 0.000 0.545 214 S N -0.455 115.213 115.700 -0.053 0.000 2.522 214 S HA 0.308 4.780 4.470 0.003 0.000 0.227 214 S C 1.978 176.534 174.600 -0.073 0.000 0.986 214 S CA 1.084 59.247 58.200 -0.062 0.000 0.929 214 S CB -0.204 62.953 63.200 -0.073 0.000 0.769 214 S HN 1.558 nan 8.310 nan 0.000 0.529 215 G N 0.701 109.454 108.800 -0.077 0.000 2.159 215 G HA2 -0.269 3.693 3.960 0.003 0.000 0.256 215 G HA3 -0.269 3.693 3.960 0.003 0.000 0.256 215 G C 0.489 175.324 174.900 -0.108 0.000 0.977 215 G CA 0.387 45.441 45.100 -0.077 0.000 0.652 215 G HN 0.619 nan 8.290 nan 0.000 0.531 216 L N 0.714 121.840 121.223 -0.162 0.000 2.083 216 L HA 0.304 4.646 4.340 0.003 0.000 0.209 216 L C 1.670 178.395 176.870 -0.241 0.000 1.083 216 L CA 2.448 57.137 54.840 -0.251 0.000 0.752 216 L CB -0.159 41.651 42.059 -0.415 0.000 0.899 216 L HN 0.926 nan 8.230 nan 0.000 0.433 217 V N -3.391 116.412 119.914 -0.184 0.000 2.769 217 V HA 0.549 4.670 4.120 0.003 0.000 0.312 217 V C 0.906 176.993 176.094 -0.012 0.000 1.058 217 V CA 0.060 62.321 62.300 -0.064 0.000 0.952 217 V CB 1.318 33.137 31.823 -0.006 0.000 1.019 217 V HN 0.235 nan 8.190 nan 0.000 0.445 218 S N 2.142 117.890 115.700 0.079 0.000 2.503 218 S HA 0.395 4.866 4.470 0.003 0.000 0.215 218 S C 0.684 175.272 174.600 -0.021 0.000 1.003 218 S CA -0.260 57.978 58.200 0.063 0.000 0.910 218 S CB -0.090 63.186 63.200 0.128 0.000 0.790 218 S HN 0.825 nan 8.310 nan 0.000 0.514 219 R N 0.141 120.587 120.500 -0.090 0.000 2.668 219 R HA 0.677 5.019 4.340 0.003 0.000 0.272 219 R C -1.982 174.064 176.300 -0.422 0.000 1.019 219 R CA -0.575 55.268 56.100 -0.429 0.000 0.894 219 R CB 2.458 32.253 30.300 -0.841 0.000 1.228 219 R HN 0.051 nan 8.270 nan 0.000 0.460 220 V N 3.122 122.709 119.914 -0.544 0.000 2.555 220 V HA 0.582 4.704 4.120 0.003 0.000 0.302 220 V C -0.939 174.773 176.094 -0.637 0.000 1.038 220 V CA -0.623 61.464 62.300 -0.356 0.000 0.887 220 V CB 1.594 33.325 31.823 -0.153 0.000 0.991 220 V HN 0.515 nan 8.190 nan 0.000 0.434 221 F N 3.892 123.801 119.950 -0.068 0.000 2.561 221 F HA 0.511 5.039 4.527 0.003 0.000 0.321 221 F C -1.533 174.254 175.800 -0.022 0.000 1.065 221 F CA -2.119 55.846 58.000 -0.058 0.000 0.934 221 F CB 1.684 40.645 39.000 -0.065 0.000 1.215 221 F HN 0.305 nan 8.300 nan 0.000 0.471 222 P HA -0.118 nan 4.420 nan 0.000 0.216 222 P C -0.802 176.551 177.300 0.088 0.000 1.150 222 P CA 1.694 64.847 63.100 0.088 0.000 0.843 222 P CB -0.040 31.701 31.700 0.068 0.000 0.787 223 D N -4.731 115.729 120.400 0.099 0.000 2.643 223 D HA 0.141 4.782 4.640 0.003 0.000 0.283 223 D C 0.620 176.943 176.300 0.038 0.000 1.242 223 D CA -0.975 53.063 54.000 0.062 0.000 0.863 223 D CB 0.419 41.239 40.800 0.032 0.000 1.382 223 D HN -0.283 nan 8.370 nan 0.000 0.444 224 K N -0.487 119.903 120.400 -0.016 0.000 2.074 224 K HA -0.239 4.083 4.320 0.003 0.000 0.209 224 K C 1.147 177.690 176.600 -0.095 0.000 1.048 224 K CA 1.843 58.071 56.287 -0.099 0.000 0.926 224 K CB -0.008 32.308 32.500 -0.306 0.000 0.713 224 K HN 0.417 nan 8.250 nan 0.000 0.444 225 E N 0.195 120.349 120.200 -0.077 0.000 2.031 225 E HA -0.149 4.202 4.350 0.003 0.000 0.193 225 E C 1.985 178.529 176.600 -0.093 0.000 0.994 225 E CA 1.343 57.699 56.400 -0.074 0.000 0.800 225 E CB -0.270 29.401 29.700 -0.049 0.000 0.752 225 E HN 0.060 nan 8.360 nan 0.000 0.447 226 V N 1.358 121.227 119.914 -0.073 0.000 2.407 226 V HA -0.285 3.837 4.120 0.003 0.000 0.248 226 V C 2.317 178.212 176.094 -0.332 0.000 1.055 226 V CA 1.978 64.214 62.300 -0.107 0.000 1.049 226 V CB -0.504 31.328 31.823 0.015 0.000 0.662 226 V HN 0.371 nan 8.190 nan 0.000 0.455 227 M N -0.629 118.793 119.600 -0.297 0.000 2.086 227 M HA -0.202 4.280 4.480 0.003 0.000 0.261 227 M C 2.219 178.279 176.300 -0.400 0.000 1.067 227 M CA 2.096 57.069 55.300 -0.544 0.000 1.116 227 M CB -0.227 32.327 32.600 -0.078 0.000 1.348 227 M HN 0.351 nan 8.290 nan 0.000 0.407 228 L N 0.760 121.858 121.223 -0.208 0.000 2.046 228 L HA -0.258 4.083 4.340 0.003 0.000 0.208 228 L C 1.818 178.576 176.870 -0.188 0.000 1.077 228 L CA 1.881 56.624 54.840 -0.161 0.000 0.747 228 L CB -0.583 41.407 42.059 -0.114 0.000 0.896 228 L HN 0.309 nan 8.230 nan 0.000 0.432 229 D N -0.164 120.123 120.400 -0.188 0.000 2.104 229 D HA -0.214 4.428 4.640 0.003 0.000 0.194 229 D C 2.180 178.384 176.300 -0.161 0.000 0.994 229 D CA 1.592 55.501 54.000 -0.152 0.000 0.830 229 D CB -0.196 40.531 40.800 -0.123 0.000 0.959 229 D HN 0.497 nan 8.370 nan 0.000 0.452 230 A N 0.841 123.490 122.820 -0.286 0.000 1.898 230 A HA -0.023 4.299 4.320 0.003 0.000 0.216 230 A C 2.312 179.911 177.584 0.024 0.000 1.181 230 A CA 2.235 54.143 52.037 -0.216 0.000 0.620 230 A CB -0.783 17.798 19.000 -0.699 0.000 0.819 230 A HN 0.233 nan 8.150 nan 0.000 0.442 231 A N -0.151 122.665 122.820 -0.006 0.000 1.908 231 A HA -0.104 4.218 4.320 0.003 0.000 0.218 231 A C 2.170 179.699 177.584 -0.092 0.000 1.181 231 A CA 1.653 53.668 52.037 -0.037 0.000 0.627 231 A CB -0.625 18.328 19.000 -0.078 0.000 0.818 231 A HN 0.487 nan 8.150 nan 0.000 0.445 232 L N -1.117 120.041 121.223 -0.109 0.000 2.109 232 L HA -0.116 4.226 4.340 0.003 0.000 0.207 232 L C 3.049 179.892 176.870 -0.046 0.000 1.086 232 L CA 0.868 55.648 54.840 -0.099 0.000 0.760 232 L CB -0.516 41.468 42.059 -0.124 0.000 0.910 232 L HN 0.432 nan 8.230 nan 0.000 0.437 233 A N 0.104 122.907 122.820 -0.027 0.000 1.930 233 A HA -0.199 4.123 4.320 0.003 0.000 0.217 233 A C 2.204 179.804 177.584 0.026 0.000 1.175 233 A CA 1.391 53.430 52.037 0.004 0.000 0.627 233 A CB -0.560 18.448 19.000 0.013 0.000 0.815 233 A HN 0.326 nan 8.150 nan 0.000 0.443 234 L N -0.231 121.016 121.223 0.040 0.000 2.046 234 L HA -0.048 4.294 4.340 0.003 0.000 0.208 234 L C 2.579 179.446 176.870 -0.006 0.000 1.077 234 L CA 2.180 57.040 54.840 0.033 0.000 0.747 234 L CB -0.685 41.385 42.059 0.018 0.000 0.896 234 L HN 0.314 nan 8.230 nan 0.000 0.432 235 A N -0.520 122.284 122.820 -0.027 0.000 1.930 235 A HA -0.027 4.294 4.320 0.003 0.000 0.217 235 A C 2.457 180.048 177.584 0.011 0.000 1.175 235 A CA 1.559 53.586 52.037 -0.017 0.000 0.627 235 A CB -1.091 17.892 19.000 -0.028 0.000 0.815 235 A HN 0.577 nan 8.150 nan 0.000 0.443 236 A N 0.044 122.872 122.820 0.013 0.000 1.883 236 A HA -0.192 4.130 4.320 0.003 0.000 0.217 236 A C 1.978 179.581 177.584 0.033 0.000 1.186 236 A CA 2.228 54.283 52.037 0.029 0.000 0.624 236 A CB -0.572 18.441 19.000 0.022 0.000 0.822 236 A HN 0.559 nan 8.150 nan 0.000 0.444 237 E N 0.430 120.646 120.200 0.027 0.000 2.058 237 E HA -0.180 4.172 4.350 0.003 0.000 0.194 237 E C 1.720 178.334 176.600 0.023 0.000 0.997 237 E CA 1.741 58.158 56.400 0.028 0.000 0.801 237 E CB -0.455 29.266 29.700 0.034 0.000 0.746 237 E HN 0.639 nan 8.360 nan 0.000 0.450 238 I N 0.214 120.794 120.570 0.017 0.000 2.163 238 I HA -0.280 3.892 4.170 0.003 0.000 0.243 238 I C 2.180 178.302 176.117 0.009 0.000 1.085 238 I CA 1.489 62.796 61.300 0.011 0.000 1.347 238 I CB -0.398 37.605 38.000 0.005 0.000 1.044 238 I HN 0.063 nan 8.210 nan 0.000 0.408 239 S N 0.445 116.157 115.700 0.020 0.000 2.474 239 S HA -0.104 4.368 4.470 0.003 0.000 0.235 239 S C 2.026 176.630 174.600 0.008 0.000 0.997 239 S CA 1.256 59.467 58.200 0.017 0.000 0.949 239 S CB -0.269 62.986 63.200 0.092 0.000 0.766 239 S HN 0.623 nan 8.310 nan 0.000 0.517 240 S N 0.782 116.496 115.700 0.023 0.000 2.522 240 S HA 0.090 4.561 4.470 0.003 0.000 0.227 240 S C 0.635 175.237 174.600 0.003 0.000 0.986 240 S CA 0.131 58.345 58.200 0.023 0.000 0.929 240 S CB -0.039 63.179 63.200 0.030 0.000 0.769 240 S HN 0.119 nan 8.310 nan 0.000 0.529 241 K N 2.205 122.602 120.400 -0.005 0.000 2.090 241 K HA 0.335 4.657 4.320 0.003 0.000 0.250 241 K C 0.147 176.733 176.600 -0.024 0.000 1.004 241 K CA -0.415 55.868 56.287 -0.007 0.000 0.919 241 K CB 0.681 33.182 32.500 0.001 0.000 1.045 241 K HN 0.202 nan 8.250 nan 0.000 0.471 242 S N 2.551 118.243 115.700 -0.013 0.000 2.596 242 S HA 0.003 4.475 4.470 0.003 0.000 0.298 242 S C -1.283 173.309 174.600 -0.015 0.000 1.255 242 S CA -0.924 57.266 58.200 -0.016 0.000 1.083 242 S CB 0.157 63.357 63.200 0.001 0.000 0.837 242 S HN 0.293 nan 8.310 nan 0.000 0.499 243 P HA -0.051 nan 4.420 nan 0.000 0.221 243 P C 1.573 178.888 177.300 0.025 0.000 1.150 243 P CA 0.541 63.631 63.100 -0.018 0.000 0.800 243 P CB -0.073 31.599 31.700 -0.046 0.000 0.787 244 V N 1.057 120.988 119.914 0.030 0.000 2.287 244 V HA -0.256 3.866 4.120 0.003 0.000 0.248 244 V C 2.790 178.939 176.094 0.092 0.000 1.053 244 V CA 2.413 64.751 62.300 0.064 0.000 1.027 244 V CB -1.629 30.219 31.823 0.042 0.000 0.646 244 V HN 0.116 nan 8.190 nan 0.000 0.447 245 A N -0.487 122.369 122.820 0.060 0.000 1.855 245 A HA -0.146 4.176 4.320 0.003 0.000 0.215 245 A C 2.396 180.012 177.584 0.053 0.000 1.191 245 A CA 2.016 54.090 52.037 0.061 0.000 0.613 245 A CB -0.739 18.284 19.000 0.037 0.000 0.829 245 A HN 0.305 nan 8.150 nan 0.000 0.442 246 V N 0.133 120.068 119.914 0.036 0.000 2.295 246 V HA -0.327 3.794 4.120 0.003 0.000 0.246 246 V C 2.668 178.781 176.094 0.032 0.000 1.049 246 V CA 2.389 64.705 62.300 0.025 0.000 1.024 246 V CB -0.910 30.921 31.823 0.015 0.000 0.648 246 V HN 0.663 nan 8.190 nan 0.000 0.447 247 Q N -0.635 119.197 119.800 0.054 0.000 2.172 247 Q HA -0.123 4.219 4.340 0.003 0.000 0.200 247 Q C 2.438 178.475 176.000 0.061 0.000 0.964 247 Q CA 1.599 57.441 55.803 0.066 0.000 0.855 247 Q CB -0.189 28.606 28.738 0.094 0.000 0.918 247 Q HN 0.560 nan 8.270 nan 0.000 0.444 248 S N 0.168 115.937 115.700 0.116 0.000 2.383 248 S HA -0.107 4.364 4.470 0.003 0.000 0.227 248 S C 1.998 176.541 174.600 -0.096 0.000 1.026 248 S CA 1.353 59.605 58.200 0.087 0.000 0.981 248 S CB -0.215 63.187 63.200 0.336 0.000 0.818 248 S HN 0.400 nan 8.310 nan 0.000 0.472 249 T N 1.924 116.464 114.554 -0.024 0.000 2.708 249 T HA -0.120 4.232 4.350 0.003 0.000 0.266 249 T C 1.835 176.497 174.700 -0.063 0.000 1.037 249 T CA 1.472 63.549 62.100 -0.037 0.000 1.146 249 T CB -0.188 68.676 68.868 -0.006 0.000 0.865 249 T HN 0.424 nan 8.240 nan 0.000 0.435 250 K N 0.748 121.116 120.400 -0.054 0.000 2.026 250 K HA -0.072 4.250 4.320 0.003 0.000 0.208 250 K C 2.212 178.754 176.600 -0.097 0.000 1.048 250 K CA 1.029 57.284 56.287 -0.053 0.000 0.929 250 K CB -0.386 32.101 32.500 -0.023 0.000 0.713 250 K HN 0.101 nan 8.250 nan 0.000 0.439 251 V N 2.321 122.127 119.914 -0.179 0.000 2.287 251 V HA -0.294 3.828 4.120 0.003 0.000 0.248 251 V C 2.043 177.988 176.094 -0.248 0.000 1.053 251 V CA 2.064 64.190 62.300 -0.291 0.000 1.027 251 V CB -0.566 30.859 31.823 -0.662 0.000 0.646 251 V HN 0.456 nan 8.190 nan 0.000 0.447 252 N N -0.327 118.214 118.700 -0.264 0.000 2.300 252 N HA 0.004 4.746 4.740 0.003 0.000 0.179 252 N C 1.837 177.337 175.510 -0.018 0.000 1.016 252 N CA 0.972 53.947 53.050 -0.124 0.000 0.876 252 N CB -0.058 38.346 38.487 -0.138 0.000 0.979 252 N HN 0.395 nan 8.380 nan 0.000 0.432 253 L N 0.927 122.129 121.223 -0.036 0.000 2.046 253 L HA -0.112 4.230 4.340 0.003 0.000 0.208 253 L C 2.271 179.138 176.870 -0.004 0.000 1.077 253 L CA 0.859 55.692 54.840 -0.011 0.000 0.747 253 L CB -0.349 41.697 42.059 -0.021 0.000 0.896 253 L HN 0.107 nan 8.230 nan 0.000 0.432 254 L N -1.885 119.328 121.223 -0.017 0.000 2.056 254 L HA -0.260 4.082 4.340 0.003 0.000 0.207 254 L C 2.548 179.420 176.870 0.003 0.000 1.078 254 L CA 1.278 56.108 54.840 -0.018 0.000 0.749 254 L CB -0.606 41.437 42.059 -0.026 0.000 0.901 254 L HN 0.179 nan 8.230 nan 0.000 0.433 255 Y N 0.232 120.463 120.300 -0.113 0.000 2.145 255 Y HA -0.331 4.220 4.550 0.003 0.000 0.286 255 Y C 3.046 178.980 175.900 0.057 0.000 1.145 255 Y CA 1.848 59.875 58.100 -0.121 0.000 1.148 255 Y CB -0.157 38.044 38.460 -0.432 0.000 0.981 255 Y HN 0.194 nan 8.280 nan 0.000 0.507 256 S N 0.249 116.042 115.700 0.155 0.000 2.382 256 S HA -0.272 4.200 4.470 0.003 0.000 0.228 256 S C 2.291 176.905 174.600 0.023 0.000 1.027 256 S CA 1.465 59.730 58.200 0.109 0.000 0.991 256 S CB -0.595 62.655 63.200 0.084 0.000 0.823 256 S HN 0.606 nan 8.310 nan 0.000 0.469 257 R N 0.526 121.018 120.500 -0.013 0.000 2.091 257 R HA -0.107 4.235 4.340 0.003 0.000 0.238 257 R C 0.882 177.113 176.300 -0.116 0.000 1.136 257 R CA 2.018 58.085 56.100 -0.056 0.000 0.959 257 R CB -0.404 29.860 30.300 -0.060 0.000 0.856 257 R HN 0.424 nan 8.270 nan 0.000 0.437 258 D N -0.828 119.461 120.400 -0.185 0.000 2.339 258 D HA 0.072 4.714 4.640 0.003 0.000 0.217 258 D C -0.319 175.560 176.300 -0.703 0.000 1.050 258 D CA 0.506 54.254 54.000 -0.420 0.000 0.856 258 D CB 0.317 40.801 40.800 -0.527 0.000 0.922 258 D HN 0.348 nan 8.370 nan 0.000 0.518 259 H N -1.197 117.715 119.070 -0.263 0.000 2.894 259 H HA 0.350 4.907 4.556 0.003 0.000 0.368 259 H C 0.178 175.457 175.328 -0.081 0.000 1.181 259 H CA -0.950 54.972 56.048 -0.210 0.000 1.146 259 H CB 1.179 30.741 29.762 -0.333 0.000 1.839 259 H HN -0.226 nan 8.280 nan 0.000 0.557 260 S N -0.209 115.541 115.700 0.082 0.000 2.569 260 S HA -0.017 4.455 4.470 0.003 0.000 0.274 260 S C 1.281 175.937 174.600 0.093 0.000 1.353 260 S CA -0.315 57.923 58.200 0.065 0.000 1.023 260 S CB 0.468 63.703 63.200 0.057 0.000 0.876 260 S HN 0.403 nan 8.310 nan 0.000 0.540 261 V N 2.346 122.299 119.914 0.065 0.000 2.287 261 V HA -0.219 3.903 4.120 0.003 0.000 0.248 261 V C 2.990 179.133 176.094 0.083 0.000 1.053 261 V CA 2.452 64.794 62.300 0.070 0.000 1.027 261 V CB -1.894 29.956 31.823 0.046 0.000 0.646 261 V HN 1.036 nan 8.190 nan 0.000 0.447 262 A N -0.579 122.285 122.820 0.074 0.000 1.902 262 A HA -0.204 4.117 4.320 0.003 0.000 0.217 262 A C 2.212 179.856 177.584 0.101 0.000 1.181 262 A CA 1.670 53.751 52.037 0.073 0.000 0.623 262 A CB -0.427 18.608 19.000 0.059 0.000 0.818 262 A HN 0.550 nan 8.150 nan 0.000 0.443 263 E N 0.304 120.582 120.200 0.130 0.000 2.110 263 E HA -0.105 4.247 4.350 0.003 0.000 0.193 263 E C 2.278 179.025 176.600 0.244 0.000 0.988 263 E CA 1.407 57.916 56.400 0.182 0.000 0.804 263 E CB -0.365 29.462 29.700 0.212 0.000 0.745 263 E HN 0.594 nan 8.360 nan 0.000 0.458 264 S N 1.014 116.865 115.700 0.251 0.000 2.406 264 S HA -0.017 4.455 4.470 0.003 0.000 0.228 264 S C 2.163 176.856 174.600 0.155 0.000 1.020 264 S CA 0.464 58.830 58.200 0.276 0.000 0.965 264 S CB -0.086 63.265 63.200 0.252 0.000 0.798 264 S HN 0.154 nan 8.310 nan 0.000 0.488 265 L N 1.571 122.863 121.223 0.114 0.000 2.093 265 L HA -0.083 4.259 4.340 0.003 0.000 0.208 265 L C 2.404 179.312 176.870 0.062 0.000 1.085 265 L CA 1.072 55.957 54.840 0.075 0.000 0.755 265 L CB -0.602 41.493 42.059 0.060 0.000 0.904 265 L HN 0.291 nan 8.230 nan 0.000 0.435 266 N N -0.455 118.289 118.700 0.074 0.000 2.104 266 N HA -0.289 4.453 4.740 0.003 0.000 0.190 266 N C 1.914 177.440 175.510 0.027 0.000 1.024 266 N CA 1.453 54.535 53.050 0.054 0.000 0.853 266 N CB -0.221 38.310 38.487 0.074 0.000 1.008 266 N HN 0.266 nan 8.380 nan 0.000 0.424 267 Y N 0.050 120.271 120.300 -0.131 0.000 2.163 267 Y HA -0.072 4.479 4.550 0.002 0.000 0.288 267 Y C 2.348 178.161 175.900 -0.144 0.000 1.136 267 Y CA 1.215 59.143 58.100 -0.285 0.000 1.147 267 Y CB -0.693 37.248 38.460 -0.864 0.000 0.987 267 Y HN -0.015 nan 8.280 nan 0.000 0.509 268 V N 0.248 120.172 119.914 0.017 0.000 2.392 268 V HA -0.306 3.815 4.120 0.003 0.000 0.249 268 V C 2.357 178.467 176.094 0.025 0.000 1.059 268 V CA 1.967 64.288 62.300 0.035 0.000 1.051 268 V CB -1.039 30.816 31.823 0.052 0.000 0.658 268 V HN 0.565 nan 8.190 nan 0.000 0.455 269 A N -1.054 121.762 122.820 -0.006 0.000 1.902 269 A HA -0.177 4.144 4.320 0.003 0.000 0.217 269 A C 2.437 179.987 177.584 -0.057 0.000 1.181 269 A CA 2.272 54.298 52.037 -0.018 0.000 0.623 269 A CB -0.759 18.233 19.000 -0.013 0.000 0.818 269 A HN 0.568 nan 8.150 nan 0.000 0.443 270 S N -1.726 113.906 115.700 -0.113 0.000 2.402 270 S HA -0.126 4.346 4.470 0.003 0.000 0.229 270 S C 1.573 176.045 174.600 -0.214 0.000 1.021 270 S CA 0.742 58.839 58.200 -0.172 0.000 0.974 270 S CB -0.348 62.720 63.200 -0.220 0.000 0.800 270 S HN 0.759 nan 8.310 nan 0.000 0.484 271 W N 2.684 123.749 121.300 -0.393 0.000 2.413 271 W HA -0.004 4.657 4.660 0.001 0.000 0.315 271 W C 1.317 177.732 176.519 -0.174 0.000 1.186 271 W CA 0.970 58.117 57.345 -0.331 0.000 1.326 271 W CB -0.603 28.640 29.460 -0.361 0.000 1.153 271 W HN 0.246 nan 8.180 nan 0.000 0.489 272 N N 0.864 119.602 118.700 0.064 0.000 2.512 272 N HA -0.149 4.593 4.740 0.003 0.000 0.183 272 N C 1.857 177.327 175.510 -0.067 0.000 1.073 272 N CA 1.609 54.673 53.050 0.024 0.000 0.911 272 N CB -0.716 37.820 38.487 0.082 0.000 0.964 272 N HN 0.405 nan 8.380 nan 0.000 0.447 273 M N -1.106 118.433 119.600 -0.102 0.000 2.279 273 M HA -0.053 4.429 4.480 0.003 0.000 0.264 273 M C 1.570 177.796 176.300 -0.123 0.000 1.062 273 M CA 1.482 56.724 55.300 -0.098 0.000 1.099 273 M CB -0.242 32.301 32.600 -0.095 0.000 1.394 273 M HN 0.004 nan 8.290 nan 0.000 0.426 274 S N 0.348 115.934 115.700 -0.190 0.000 2.404 274 S HA 0.132 4.604 4.470 0.003 0.000 0.223 274 S C 1.927 176.428 174.600 -0.165 0.000 1.040 274 S CA 0.431 58.515 58.200 -0.194 0.000 0.957 274 S CB -0.262 62.773 63.200 -0.275 0.000 0.826 274 S HN 0.391 nan 8.310 nan 0.000 0.491 275 M N 1.666 121.154 119.600 -0.186 0.000 2.394 275 M HA 0.251 4.733 4.480 0.003 0.000 0.264 275 M C 1.865 178.140 176.300 -0.041 0.000 1.073 275 M CA 0.741 55.978 55.300 -0.105 0.000 1.111 275 M CB -1.432 31.139 32.600 -0.048 0.000 1.401 275 M HN 0.312 nan 8.290 nan 0.000 0.448 276 L N -0.120 121.080 121.223 -0.039 0.000 2.362 276 L HA -0.147 4.195 4.340 0.003 0.000 0.219 276 L C 0.926 177.780 176.870 -0.027 0.000 1.134 276 L CA 0.643 55.470 54.840 -0.021 0.000 0.807 276 L CB -0.421 41.627 42.059 -0.017 0.000 0.927 276 L HN 0.378 nan 8.230 nan 0.000 0.447 277 Q N 0.187 119.961 119.800 -0.043 0.000 3.122 277 Q HA 0.111 4.452 4.340 0.003 0.000 0.360 277 Q C 0.073 176.051 176.000 -0.036 0.000 1.300 277 Q CA -0.054 55.725 55.803 -0.040 0.000 0.982 277 Q CB 0.231 28.939 28.738 -0.050 0.000 1.534 277 Q HN 0.061 nan 8.270 nan 0.000 0.474 278 T N -1.048 113.491 114.554 -0.024 0.000 2.908 278 T HA 0.330 4.682 4.350 0.003 0.000 0.290 278 T C 1.052 175.745 174.700 -0.012 0.000 1.034 278 T CA 0.256 62.345 62.100 -0.018 0.000 1.010 278 T CB 1.714 70.575 68.868 -0.012 0.000 1.068 278 T HN 0.418 nan 8.240 nan 0.000 0.481 279 Q N 1.595 121.389 119.800 -0.010 0.000 2.119 279 Q HA -0.059 4.283 4.340 0.003 0.000 0.201 279 Q C 1.500 177.498 176.000 -0.003 0.000 0.972 279 Q CA 2.337 58.136 55.803 -0.006 0.000 0.847 279 Q CB -1.009 27.726 28.738 -0.005 0.000 0.903 279 Q HN 0.921 nan 8.270 nan 0.000 0.433 280 D N -0.262 120.136 120.400 -0.003 0.000 2.389 280 D HA -0.052 4.590 4.640 0.003 0.000 0.221 280 D C 1.404 177.705 176.300 0.002 0.000 0.974 280 D CA 0.918 54.917 54.000 -0.001 0.000 0.923 280 D CB 0.113 40.912 40.800 -0.001 0.000 0.892 280 D HN 0.442 nan 8.370 nan 0.000 0.518 281 L N 0.229 121.452 121.223 0.001 0.000 2.453 281 L HA 0.303 4.644 4.340 0.003 0.000 0.190 281 L C 1.369 178.240 176.870 0.000 0.000 1.093 281 L CA 0.438 55.279 54.840 0.002 0.000 0.834 281 L CB -0.956 41.104 42.059 0.001 0.000 1.090 281 L HN -0.010 nan 8.230 nan 0.000 0.489 282 V N 0.000 119.913 119.914 -0.002 0.000 2.409 282 V HA 0.000 4.122 4.120 0.003 0.000 0.244 282 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 282 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556