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 2bbz_1_C DATA FIRST_RESID 2 DATA SEQUENCE SDSKEVPSLP FLRHLLEELD SHEDSLLLFL CHDAAPGCTT VTQALCSLSQ DATA SEQUENCE QRKLTLAALV EMLYVLQRMD LLKSRFGLSK EGAEQLLGTS FLTRYRKLMV DATA SEQUENCE CVGEELDSSE LRALRLFACN LNPSLSTALS ESSRFVELVL ALENVGLVSP DATA SEQUENCE SSVSVLADML RTLRRLDLCQ QLVEYEQQEQ ARYRYCYAAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 D N 0.854 121.266 120.400 0.020 0.000 2.689 3 D HA 0.509 5.149 4.640 0.000 0.000 0.255 3 D C -0.436 175.876 176.300 0.020 0.000 1.113 3 D CA -0.376 53.634 54.000 0.017 0.000 1.115 3 D CB 1.097 41.906 40.800 0.015 0.000 1.334 3 D HN 0.189 nan 8.370 nan 0.000 0.621 4 S N -0.692 115.016 115.700 0.012 0.000 2.743 4 S HA 0.001 4.471 4.470 0.000 0.000 0.230 4 S C 0.986 175.596 174.600 0.016 0.000 0.950 4 S CA 0.034 58.238 58.200 0.007 0.000 0.976 4 S CB -0.266 62.926 63.200 -0.013 0.000 0.779 4 S HN 0.313 nan 8.310 nan 0.000 0.487 5 K N -0.210 120.210 120.400 0.032 0.000 2.533 5 K HA 0.344 4.664 4.320 0.000 0.000 0.202 5 K C -0.127 176.512 176.600 0.065 0.000 1.096 5 K CA -0.220 56.096 56.287 0.048 0.000 1.056 5 K CB 0.505 33.027 32.500 0.036 0.000 0.890 5 K HN -0.057 nan 8.250 nan 0.000 0.552 6 E N 0.656 120.896 120.200 0.066 0.000 2.703 6 E HA 0.142 4.492 4.350 0.000 0.000 0.214 6 E C -0.814 175.833 176.600 0.079 0.000 0.944 6 E CA -0.015 56.429 56.400 0.074 0.000 1.299 6 E CB 1.867 31.600 29.700 0.056 0.000 1.189 6 E HN 0.047 nan 8.360 nan 0.000 0.597 7 V N 3.281 123.244 119.914 0.081 0.000 2.509 7 V HA 0.322 4.442 4.120 0.000 0.000 0.289 7 V C -2.481 173.681 176.094 0.113 0.000 1.026 7 V CA -1.492 60.858 62.300 0.084 0.000 0.872 7 V CB 2.038 33.895 31.823 0.057 0.000 1.017 7 V HN -0.058 nan 8.190 nan 0.000 0.436 8 P HA 0.453 nan 4.420 nan 0.000 0.274 8 P C 0.053 177.512 177.300 0.264 0.000 1.256 8 P CA -0.118 63.152 63.100 0.284 0.000 0.795 8 P CB 0.668 32.574 31.700 0.343 0.000 1.038 9 S N -0.457 115.524 115.700 0.468 0.000 2.671 9 S HA 0.318 4.788 4.470 0.000 0.000 0.272 9 S C 1.169 175.858 174.600 0.149 0.000 1.174 9 S CA -0.539 57.856 58.200 0.326 0.000 1.004 9 S CB 0.124 63.603 63.200 0.466 0.000 1.077 9 S HN 0.314 nan 8.310 nan 0.000 0.553 10 L N 0.382 121.660 121.223 0.091 0.000 2.526 10 L HA 0.157 4.497 4.340 0.000 0.000 0.210 10 L C -1.276 175.576 176.870 -0.031 0.000 1.048 10 L CA -0.046 54.785 54.840 -0.016 0.000 0.852 10 L CB -1.044 41.015 42.059 0.000 0.000 1.128 10 L HN 0.404 nan 8.230 nan 0.000 0.482 11 P HA -0.182 nan 4.420 nan 0.000 0.217 11 P C 1.486 178.905 177.300 0.199 0.000 1.150 11 P CA 1.332 64.495 63.100 0.105 0.000 0.832 11 P CB -0.001 31.791 31.700 0.152 0.000 0.787 12 F N -0.480 119.544 119.950 0.123 0.000 2.367 12 F HA 0.047 4.574 4.527 0.000 0.000 0.298 12 F C 1.853 177.729 175.800 0.126 0.000 1.094 12 F CA 0.406 58.496 58.000 0.150 0.000 1.409 12 F CB -1.247 37.779 39.000 0.044 0.000 1.064 12 F HN -0.223 nan 8.300 nan 0.000 0.528 13 L N 0.749 121.408 121.223 -0.940 0.000 1.989 13 L HA -0.180 4.160 4.340 0.000 0.000 0.211 13 L C 2.673 179.363 176.870 -0.300 0.000 1.071 13 L CA 1.579 55.955 54.840 -0.774 0.000 0.749 13 L CB -0.461 41.278 42.059 -0.534 0.000 0.890 13 L HN 0.067 nan 8.230 nan 0.000 0.431 14 R N -0.599 119.767 120.500 -0.223 0.000 2.127 14 R HA -0.167 4.173 4.340 0.000 0.000 0.238 14 R C 2.263 178.451 176.300 -0.187 0.000 1.134 14 R CA 1.509 57.491 56.100 -0.197 0.000 0.975 14 R CB -0.612 29.541 30.300 -0.245 0.000 0.865 14 R HN 0.568 nan 8.270 nan 0.000 0.447 15 H N -1.316 117.740 119.070 -0.024 0.000 2.535 15 H HA 0.014 4.570 4.556 0.000 0.000 0.273 15 H C 1.531 176.895 175.328 0.061 0.000 0.983 15 H CA 0.881 56.952 56.048 0.038 0.000 1.238 15 H CB 0.247 30.061 29.762 0.087 0.000 1.412 15 H HN 0.114 nan 8.280 nan 0.000 0.562 16 L N 0.516 121.816 121.223 0.129 0.000 2.145 16 L HA -0.014 4.326 4.340 0.000 0.000 0.201 16 L C 1.987 178.905 176.870 0.079 0.000 1.075 16 L CA 0.863 55.791 54.840 0.146 0.000 0.773 16 L CB -0.602 41.550 42.059 0.156 0.000 0.936 16 L HN 0.067 nan 8.230 nan 0.000 0.451 17 L N -0.206 121.024 121.223 0.012 0.000 2.651 17 L HA -0.135 4.205 4.340 0.000 0.000 0.236 17 L C 1.934 178.813 176.870 0.015 0.000 1.173 17 L CA 1.417 56.259 54.840 0.002 0.000 0.843 17 L CB -0.785 41.253 42.059 -0.035 0.000 0.964 17 L HN 0.435 nan 8.230 nan 0.000 0.454 18 E N -0.739 119.482 120.200 0.035 0.000 2.057 18 E HA -0.089 4.261 4.350 0.000 0.000 0.190 18 E C 1.613 178.245 176.600 0.055 0.000 0.969 18 E CA 0.674 57.099 56.400 0.042 0.000 0.812 18 E CB -0.015 29.723 29.700 0.063 0.000 0.777 18 E HN 0.568 nan 8.360 nan 0.000 0.455 19 E N 0.491 120.735 120.200 0.074 0.000 2.515 19 E HA -0.035 4.315 4.350 0.000 0.000 0.201 19 E C -0.090 176.545 176.600 0.058 0.000 1.071 19 E CA 0.168 56.609 56.400 0.069 0.000 0.880 19 E CB 0.148 29.899 29.700 0.085 0.000 0.828 19 E HN 0.169 nan 8.360 nan 0.000 0.540 20 L N 2.622 123.876 121.223 0.053 0.000 2.255 20 L HA 0.119 4.459 4.340 0.000 0.000 0.289 20 L C 0.354 177.248 176.870 0.040 0.000 1.046 20 L CA -0.931 53.936 54.840 0.045 0.000 0.816 20 L CB 0.578 42.660 42.059 0.038 0.000 1.197 20 L HN 0.072 nan 8.230 nan 0.000 0.427 21 D N 1.008 121.436 120.400 0.046 0.000 2.192 21 D HA -0.162 4.478 4.640 0.000 0.000 0.238 21 D C 1.229 177.559 176.300 0.051 0.000 1.348 21 D CA 0.095 54.125 54.000 0.049 0.000 0.938 21 D CB 0.422 41.259 40.800 0.062 0.000 1.256 21 D HN 0.352 nan 8.370 nan 0.000 0.529 22 S N -2.196 113.539 115.700 0.058 0.000 2.436 22 S HA -0.170 4.300 4.470 0.000 0.000 0.228 22 S C 1.708 176.353 174.600 0.075 0.000 1.014 22 S CA 1.020 59.252 58.200 0.053 0.000 0.950 22 S CB -0.604 62.622 63.200 0.045 0.000 0.784 22 S HN 0.582 nan 8.310 nan 0.000 0.504 23 H N 1.453 120.519 119.070 -0.007 0.000 2.276 23 H HA 0.135 4.691 4.556 0.000 0.000 0.301 23 H C 1.839 177.159 175.328 -0.013 0.000 1.073 23 H CA 2.180 58.220 56.048 -0.014 0.000 1.311 23 H CB -0.364 29.388 29.762 -0.018 0.000 1.379 23 H HN 0.466 nan 8.280 nan 0.000 0.494 24 E N -0.332 119.867 120.200 -0.001 0.000 2.463 24 E HA -0.129 4.221 4.350 0.000 0.000 0.201 24 E C 0.892 177.458 176.600 -0.057 0.000 1.045 24 E CA 0.887 57.248 56.400 -0.064 0.000 0.872 24 E CB 0.101 29.809 29.700 0.013 0.000 0.797 24 E HN 0.626 nan 8.360 nan 0.000 0.538 25 D N -0.333 120.044 120.400 -0.038 0.000 2.255 25 D HA -0.073 4.567 4.640 0.000 0.000 0.224 25 D C 1.866 178.147 176.300 -0.033 0.000 0.997 25 D CA 0.860 54.848 54.000 -0.020 0.000 0.906 25 D CB -0.327 40.472 40.800 -0.001 0.000 1.047 25 D HN -0.100 nan 8.370 nan 0.000 0.458 26 S N -0.352 115.321 115.700 -0.045 0.000 2.402 26 S HA -0.150 4.320 4.470 0.000 0.000 0.233 26 S C 1.888 176.447 174.600 -0.068 0.000 1.030 26 S CA 0.750 58.923 58.200 -0.044 0.000 1.003 26 S CB -0.339 62.831 63.200 -0.049 0.000 0.813 26 S HN 0.194 nan 8.310 nan 0.000 0.477 27 L N 0.575 121.706 121.223 -0.154 0.000 2.056 27 L HA 0.081 4.421 4.340 0.000 0.000 0.207 27 L C 2.190 179.034 176.870 -0.043 0.000 1.078 27 L CA 1.339 56.067 54.840 -0.186 0.000 0.749 27 L CB -0.416 41.433 42.059 -0.351 0.000 0.901 27 L HN 0.395 nan 8.230 nan 0.000 0.433 28 L N -0.662 120.543 121.223 -0.031 0.000 2.093 28 L HA -0.140 4.200 4.340 0.000 0.000 0.208 28 L C 2.259 179.164 176.870 0.058 0.000 1.085 28 L CA 1.840 56.690 54.840 0.015 0.000 0.755 28 L CB -0.716 41.348 42.059 0.008 0.000 0.904 28 L HN 0.438 nan 8.230 nan 0.000 0.435 29 L N -0.984 120.273 121.223 0.057 0.000 2.042 29 L HA -0.222 4.118 4.340 0.000 0.000 0.210 29 L C 2.340 179.276 176.870 0.110 0.000 1.076 29 L CA 2.300 57.185 54.840 0.075 0.000 0.749 29 L CB -1.406 40.686 42.059 0.054 0.000 0.893 29 L HN 0.330 nan 8.230 nan 0.000 0.432 30 F N 0.261 120.177 119.950 -0.056 0.000 2.046 30 F HA -0.252 4.275 4.527 0.000 0.000 0.297 30 F C 2.213 177.987 175.800 -0.044 0.000 1.123 30 F CA 2.107 60.059 58.000 -0.080 0.000 1.199 30 F CB -0.549 38.359 39.000 -0.152 0.000 0.972 30 F HN 0.079 nan 8.300 nan 0.000 0.474 31 L N 0.265 121.573 121.223 0.141 0.000 2.369 31 L HA -0.255 4.085 4.340 0.000 0.000 0.220 31 L C 0.456 177.231 176.870 -0.159 0.000 1.119 31 L CA 1.248 56.065 54.840 -0.039 0.000 0.780 31 L CB -0.744 41.313 42.059 -0.002 0.000 0.906 31 L HN 0.609 nan 8.230 nan 0.000 0.442 32 C N -3.958 115.322 119.300 -0.033 0.000 3.452 32 C HA 0.392 4.852 4.460 0.000 0.000 0.251 32 C C 0.523 175.586 174.990 0.123 0.000 1.160 32 C CA -0.820 58.286 59.018 0.147 0.000 1.328 32 C CB -0.540 27.444 27.740 0.406 0.000 1.819 32 C HN 0.416 nan 8.230 nan 0.000 0.543 33 H N -0.282 118.731 119.070 -0.094 0.000 3.170 33 H HA 0.315 4.871 4.556 0.000 0.000 0.264 33 H C 1.000 176.290 175.328 -0.064 0.000 1.113 33 H CA 0.617 56.607 56.048 -0.097 0.000 1.194 33 H CB 0.452 30.096 29.762 -0.197 0.000 1.553 33 H HN 0.500 nan 8.280 nan 0.000 0.538 34 D N -0.266 120.055 120.400 -0.130 0.000 2.366 34 D HA 0.195 4.835 4.640 0.000 0.000 0.205 34 D C 1.479 177.746 176.300 -0.054 0.000 1.022 34 D CA 0.882 54.800 54.000 -0.137 0.000 0.868 34 D CB 0.772 41.544 40.800 -0.047 0.000 0.953 34 D HN 0.501 nan 8.370 nan 0.000 0.514 35 A N 0.514 123.345 122.820 0.018 0.000 2.013 35 A HA 0.459 4.779 4.320 0.000 0.000 0.204 35 A C 1.493 179.021 177.584 -0.094 0.000 1.262 35 A CA 0.535 52.549 52.037 -0.039 0.000 0.800 35 A CB 0.402 19.333 19.000 -0.114 0.000 0.909 35 A HN 0.092 nan 8.150 nan 0.000 0.472 36 A N 1.462 124.247 122.820 -0.058 0.000 3.257 36 A HA 0.532 4.852 4.320 0.000 0.000 0.308 36 A C -2.489 175.066 177.584 -0.048 0.000 1.175 36 A CA -1.400 50.604 52.037 -0.055 0.000 1.018 36 A CB -0.452 18.531 19.000 -0.028 0.000 1.088 36 A HN 0.266 nan 8.150 nan 0.000 0.567 37 P HA 0.105 nan 4.420 nan 0.000 0.255 37 P C 1.004 178.280 177.300 -0.041 0.000 1.173 37 P CA 2.124 65.153 63.100 -0.118 0.000 0.780 37 P CB 0.419 32.036 31.700 -0.138 0.000 0.758 38 G N 2.873 111.681 108.800 0.014 0.000 2.659 38 G HA2 -0.245 3.715 3.960 0.000 0.000 0.202 38 G HA3 -0.245 3.715 3.960 0.000 0.000 0.202 38 G C 0.284 175.208 174.900 0.041 0.000 1.186 38 G CA -0.135 44.985 45.100 0.033 0.000 0.783 38 G HN 0.649 nan 8.290 nan 0.000 0.521 39 C N 2.256 121.572 119.300 0.027 0.000 2.591 39 C HA 0.435 4.895 4.460 0.000 0.000 0.391 39 C C 1.956 176.968 174.990 0.035 0.000 1.324 39 C CA 1.189 60.222 59.018 0.024 0.000 1.675 39 C CB 0.233 27.983 27.740 0.018 0.000 2.600 39 C HN 0.727 nan 8.230 nan 0.000 0.609 40 T N 0.690 115.258 114.554 0.023 0.000 3.066 40 T HA 0.103 4.453 4.350 0.000 0.000 0.176 40 T C 0.533 175.243 174.700 0.017 0.000 0.826 40 T CA -0.028 62.085 62.100 0.021 0.000 1.280 40 T CB -0.538 68.338 68.868 0.014 0.000 2.214 40 T HN 0.741 nan 8.240 nan 0.000 0.399 41 T N 2.725 117.285 114.554 0.009 0.000 2.870 41 T HA -0.032 4.318 4.350 0.000 0.000 0.311 41 T C 1.657 176.362 174.700 0.008 0.000 1.052 41 T CA 0.007 62.111 62.100 0.005 0.000 1.131 41 T CB 0.260 69.127 68.868 -0.002 0.000 1.082 41 T HN 0.149 nan 8.240 nan 0.000 0.511 42 V N 3.372 123.290 119.914 0.007 0.000 2.380 42 V HA -0.223 3.897 4.120 0.000 0.000 0.251 42 V C 2.687 178.783 176.094 0.005 0.000 1.063 42 V CA 2.415 64.722 62.300 0.012 0.000 1.055 42 V CB -1.137 30.691 31.823 0.008 0.000 0.657 42 V HN 1.055 nan 8.190 nan 0.000 0.455 43 T N -1.183 113.366 114.554 -0.007 0.000 2.652 43 T HA -0.261 4.089 4.350 0.000 0.000 0.267 43 T C 1.980 176.673 174.700 -0.013 0.000 1.039 43 T CA 1.527 63.616 62.100 -0.018 0.000 1.153 43 T CB -0.322 68.531 68.868 -0.026 0.000 0.863 43 T HN 0.371 nan 8.240 nan 0.000 0.428 44 Q N 0.635 120.430 119.800 -0.007 0.000 2.082 44 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 44 Q C 2.655 178.653 176.000 -0.004 0.000 1.002 44 Q CA 2.253 58.053 55.803 -0.005 0.000 0.868 44 Q CB -0.785 27.954 28.738 0.003 0.000 0.931 44 Q HN 0.583 nan 8.270 nan 0.000 0.414 45 A N 0.551 123.375 122.820 0.007 0.000 1.858 45 A HA -0.173 4.147 4.320 0.000 0.000 0.216 45 A C 2.326 179.907 177.584 -0.004 0.000 1.190 45 A CA 1.518 53.563 52.037 0.013 0.000 0.617 45 A CB -0.887 18.139 19.000 0.043 0.000 0.827 45 A HN 0.378 nan 8.150 nan 0.000 0.443 46 L N -0.970 120.253 121.223 -0.000 0.000 2.012 46 L HA -0.274 4.066 4.340 0.000 0.000 0.210 46 L C 2.813 179.663 176.870 -0.032 0.000 1.073 46 L CA 1.486 56.319 54.840 -0.013 0.000 0.748 46 L CB -0.944 41.107 42.059 -0.014 0.000 0.891 46 L HN 0.627 nan 8.230 nan 0.000 0.431 47 C N -0.679 118.603 119.300 -0.030 0.000 2.391 47 C HA -0.243 4.217 4.460 0.000 0.000 0.276 47 C C 3.386 178.352 174.990 -0.040 0.000 1.217 47 C CA 1.761 60.759 59.018 -0.033 0.000 1.766 47 C CB -0.580 27.144 27.740 -0.027 0.000 2.046 47 C HN 0.610 nan 8.230 nan 0.000 0.475 48 S N -0.993 114.680 115.700 -0.044 0.000 2.436 48 S HA 0.078 4.548 4.470 0.000 0.000 0.228 48 S C 1.691 176.237 174.600 -0.089 0.000 1.014 48 S CA 0.878 59.043 58.200 -0.058 0.000 0.950 48 S CB -0.197 62.971 63.200 -0.054 0.000 0.784 48 S HN 0.679 nan 8.310 nan 0.000 0.504 49 L N 0.624 121.784 121.223 -0.106 0.000 2.131 49 L HA 0.026 4.366 4.340 0.000 0.000 0.206 49 L C 2.797 179.595 176.870 -0.120 0.000 1.087 49 L CA 1.102 55.840 54.840 -0.171 0.000 0.767 49 L CB -0.793 41.148 42.059 -0.197 0.000 0.917 49 L HN 0.349 nan 8.230 nan 0.000 0.441 50 S N -0.177 115.480 115.700 -0.072 0.000 2.359 50 S HA -0.336 4.134 4.470 0.000 0.000 0.222 50 S C 2.007 176.580 174.600 -0.045 0.000 1.038 50 S CA 2.182 60.355 58.200 -0.045 0.000 1.051 50 S CB -0.181 63.000 63.200 -0.032 0.000 0.944 50 S HN 0.464 nan 8.310 nan 0.000 0.433 51 Q N 0.180 119.951 119.800 -0.047 0.000 1.993 51 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 51 Q C 2.341 178.310 176.000 -0.051 0.000 0.984 51 Q CA 1.774 57.552 55.803 -0.041 0.000 0.837 51 Q CB -0.460 28.255 28.738 -0.038 0.000 0.902 51 Q HN 0.684 nan 8.270 nan 0.000 0.423 52 Q N -0.352 119.405 119.800 -0.072 0.000 2.458 52 Q HA -0.215 4.125 4.340 0.000 0.000 0.215 52 Q C 0.321 176.274 176.000 -0.078 0.000 0.989 52 Q CA 1.089 56.843 55.803 -0.082 0.000 0.895 52 Q CB 0.112 28.778 28.738 -0.121 0.000 0.934 52 Q HN 0.267 nan 8.270 nan 0.000 0.475 53 R N -1.411 119.046 120.500 -0.071 0.000 3.919 53 R HA -0.200 4.140 4.340 0.000 0.000 0.412 53 R C 0.198 176.458 176.300 -0.067 0.000 1.102 53 R CA 1.524 57.594 56.100 -0.051 0.000 1.082 53 R CB -1.344 28.938 30.300 -0.031 0.000 1.671 53 R HN 0.346 nan 8.270 nan 0.000 0.540 54 K N -0.158 120.160 120.400 -0.137 0.000 2.166 54 K HA 0.049 4.369 4.320 0.000 0.000 0.201 54 K C 1.144 177.637 176.600 -0.179 0.000 1.052 54 K CA 0.546 56.709 56.287 -0.207 0.000 0.969 54 K CB 0.019 32.257 32.500 -0.436 0.000 0.761 54 K HN -0.022 nan 8.250 nan 0.000 0.459 55 L N 3.753 124.875 121.223 -0.167 0.000 3.515 55 L HA -0.046 4.294 4.340 0.000 0.000 0.248 55 L C 0.361 177.265 176.870 0.057 0.000 1.499 55 L CA 0.590 55.407 54.840 -0.039 0.000 1.101 55 L CB -1.651 40.386 42.059 -0.036 0.000 1.434 55 L HN 0.145 nan 8.230 nan 0.000 0.451 56 T N -2.037 112.574 114.554 0.095 0.000 2.698 56 T HA 0.045 4.395 4.350 0.000 0.000 0.295 56 T C 1.227 176.019 174.700 0.154 0.000 1.007 56 T CA -0.301 61.866 62.100 0.112 0.000 0.980 56 T CB 0.695 69.629 68.868 0.111 0.000 1.036 56 T HN 0.292 nan 8.240 nan 0.000 0.526 57 L N 0.706 122.023 121.223 0.156 0.000 2.068 57 L HA 0.134 4.474 4.340 0.000 0.000 0.204 57 L C 2.765 179.749 176.870 0.190 0.000 1.076 57 L CA 2.326 57.292 54.840 0.210 0.000 0.753 57 L CB -1.947 40.228 42.059 0.193 0.000 0.910 57 L HN 0.966 nan 8.230 nan 0.000 0.439 58 A N 0.448 123.349 122.820 0.135 0.000 1.851 58 A HA -0.207 4.113 4.320 0.000 0.000 0.216 58 A C 2.504 180.140 177.584 0.087 0.000 1.195 58 A CA 2.372 54.464 52.037 0.092 0.000 0.622 58 A CB -1.188 17.854 19.000 0.070 0.000 0.831 58 A HN 0.561 nan 8.150 nan 0.000 0.444 59 A N -0.665 122.230 122.820 0.126 0.000 1.971 59 A HA -0.185 4.135 4.320 0.000 0.000 0.222 59 A C 2.163 179.819 177.584 0.121 0.000 1.182 59 A CA 1.935 54.060 52.037 0.147 0.000 0.649 59 A CB -0.608 18.598 19.000 0.343 0.000 0.818 59 A HN 0.539 nan 8.150 nan 0.000 0.458 60 L N 0.150 121.464 121.223 0.153 0.000 2.005 60 L HA -0.103 4.237 4.340 0.000 0.000 0.207 60 L C 2.507 179.391 176.870 0.023 0.000 1.072 60 L CA 2.199 57.117 54.840 0.129 0.000 0.744 60 L CB -1.179 41.005 42.059 0.209 0.000 0.895 60 L HN 0.277 nan 8.230 nan 0.000 0.433 61 V N 0.554 120.460 119.914 -0.013 0.000 2.527 61 V HA -0.313 3.807 4.120 0.000 0.000 0.255 61 V C 2.512 178.565 176.094 -0.068 0.000 1.081 61 V CA 1.891 64.101 62.300 -0.149 0.000 1.092 61 V CB -0.673 31.090 31.823 -0.100 0.000 0.673 61 V HN 0.514 nan 8.190 nan 0.000 0.470 62 E N -0.332 119.865 120.200 -0.006 0.000 2.021 62 E HA -0.125 4.225 4.350 0.000 0.000 0.189 62 E C 2.279 178.904 176.600 0.042 0.000 0.980 62 E CA 1.208 57.641 56.400 0.055 0.000 0.803 62 E CB -0.265 29.442 29.700 0.013 0.000 0.766 62 E HN 0.509 nan 8.360 nan 0.000 0.449 63 M N 0.875 120.469 119.600 -0.011 0.000 2.146 63 M HA -0.237 4.243 4.480 0.000 0.000 0.256 63 M C 2.470 178.761 176.300 -0.014 0.000 1.075 63 M CA 1.444 56.731 55.300 -0.021 0.000 1.082 63 M CB -0.384 32.218 32.600 0.002 0.000 1.355 63 M HN 0.165 nan 8.290 nan 0.000 0.402 64 L N -1.277 119.932 121.223 -0.023 0.000 2.068 64 L HA -0.192 4.148 4.340 0.000 0.000 0.204 64 L C 2.572 179.445 176.870 0.005 0.000 1.076 64 L CA 1.050 55.866 54.840 -0.040 0.000 0.753 64 L CB -0.418 41.553 42.059 -0.147 0.000 0.910 64 L HN 0.188 nan 8.230 nan 0.000 0.439 65 Y N -0.067 120.167 120.300 -0.111 0.000 2.298 65 Y HA -0.243 4.307 4.550 0.000 0.000 0.287 65 Y C 2.091 177.956 175.900 -0.059 0.000 1.164 65 Y CA 1.724 59.775 58.100 -0.082 0.000 1.229 65 Y CB -0.372 38.043 38.460 -0.076 0.000 0.977 65 Y HN -0.008 nan 8.280 nan 0.000 0.538 66 V N -0.067 119.780 119.914 -0.111 0.000 2.379 66 V HA -0.242 3.878 4.120 0.000 0.000 0.243 66 V C 2.196 178.204 176.094 -0.144 0.000 1.035 66 V CA 1.440 63.635 62.300 -0.176 0.000 1.035 66 V CB -0.670 31.097 31.823 -0.094 0.000 0.673 66 V HN 0.313 nan 8.190 nan 0.000 0.457 67 L N 0.240 121.411 121.223 -0.087 0.000 2.721 67 L HA -0.045 4.295 4.340 0.000 0.000 0.241 67 L C 0.655 177.488 176.870 -0.062 0.000 1.168 67 L CA 0.523 55.327 54.840 -0.061 0.000 0.866 67 L CB -1.302 40.737 42.059 -0.032 0.000 0.996 67 L HN 0.509 nan 8.230 nan 0.000 0.451 68 Q N 1.145 120.878 119.800 -0.111 0.000 2.448 68 Q HA -0.193 4.147 4.340 0.000 0.000 0.356 68 Q C 0.009 175.982 176.000 -0.046 0.000 1.430 68 Q CA 0.617 56.352 55.803 -0.113 0.000 1.011 68 Q CB -0.896 27.773 28.738 -0.114 0.000 1.203 68 Q HN 0.534 nan 8.270 nan 0.000 0.351 69 R N 1.065 121.553 120.500 -0.020 0.000 2.651 69 R HA 0.181 4.521 4.340 0.000 0.000 0.282 69 R C 0.509 176.826 176.300 0.029 0.000 1.565 69 R CA -0.537 55.568 56.100 0.009 0.000 1.661 69 R CB 0.427 30.737 30.300 0.017 0.000 1.189 69 R HN 0.267 nan 8.270 nan 0.000 0.621 70 M N 0.973 120.594 119.600 0.036 0.000 2.202 70 M HA -0.212 4.268 4.480 0.000 0.000 0.262 70 M C 1.823 178.156 176.300 0.055 0.000 1.063 70 M CA 1.684 57.017 55.300 0.055 0.000 1.097 70 M CB -0.395 32.237 32.600 0.053 0.000 1.382 70 M HN 0.412 nan 8.290 nan 0.000 0.413 71 D N 0.026 120.455 120.400 0.048 0.000 2.103 71 D HA -0.238 4.402 4.640 0.000 0.000 0.190 71 D C 1.984 178.332 176.300 0.080 0.000 0.997 71 D CA 1.572 55.605 54.000 0.055 0.000 0.833 71 D CB -0.858 39.969 40.800 0.046 0.000 0.961 71 D HN 0.388 nan 8.370 nan 0.000 0.447 72 L N -0.075 121.200 121.223 0.086 0.000 2.275 72 L HA -0.019 4.321 4.340 0.000 0.000 0.215 72 L C 2.694 179.668 176.870 0.173 0.000 1.119 72 L CA 0.231 55.151 54.840 0.134 0.000 0.790 72 L CB -0.157 41.974 42.059 0.120 0.000 0.919 72 L HN 0.048 nan 8.230 nan 0.000 0.443 73 L N -0.845 120.432 121.223 0.090 0.000 2.395 73 L HA -0.138 4.202 4.340 0.000 0.000 0.218 73 L C 2.200 179.169 176.870 0.165 0.000 1.130 73 L CA 0.973 55.849 54.840 0.060 0.000 0.826 73 L CB -0.095 41.968 42.059 0.007 0.000 0.941 73 L HN 0.246 nan 8.230 nan 0.000 0.451 74 K N -0.752 119.732 120.400 0.140 0.000 2.240 74 K HA 0.024 4.344 4.320 0.000 0.000 0.202 74 K C 2.094 178.761 176.600 0.112 0.000 1.053 74 K CA 0.971 57.327 56.287 0.115 0.000 0.973 74 K CB 0.084 32.628 32.500 0.073 0.000 0.924 74 K HN 0.142 nan 8.250 nan 0.000 0.477 75 S N 0.945 116.710 115.700 0.109 0.000 2.595 75 S HA 0.005 4.475 4.470 0.000 0.000 0.235 75 S C 1.509 176.160 174.600 0.085 0.000 0.974 75 S CA 0.583 58.832 58.200 0.083 0.000 0.942 75 S CB 0.007 63.254 63.200 0.078 0.000 0.766 75 S HN 0.139 nan 8.310 nan 0.000 0.536 76 R N -1.210 119.381 120.500 0.153 0.000 2.650 76 R HA 0.325 4.665 4.340 0.000 0.000 0.212 76 R C 0.243 176.437 176.300 -0.176 0.000 0.904 76 R CA 0.331 56.457 56.100 0.044 0.000 1.021 76 R CB -0.321 30.128 30.300 0.248 0.000 1.519 76 R HN 0.526 nan 8.270 nan 0.000 0.639 77 F N 0.312 120.255 119.950 -0.012 0.000 2.682 77 F HA 0.349 4.876 4.527 0.000 0.000 0.308 77 F C 1.573 177.361 175.800 -0.020 0.000 1.093 77 F CA 0.319 58.306 58.000 -0.022 0.000 1.244 77 F CB 0.422 39.429 39.000 0.011 0.000 1.052 77 F HN 0.256 nan 8.300 nan 0.000 0.573 78 G N 1.134 110.018 108.800 0.139 0.000 2.343 78 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 78 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 78 G C 0.501 175.447 174.900 0.078 0.000 0.989 78 G CA 0.506 45.651 45.100 0.076 0.000 0.627 78 G HN 0.294 nan 8.290 nan 0.000 0.549 79 L N 1.400 122.688 121.223 0.108 0.000 2.367 79 L HA 0.510 4.850 4.340 0.000 0.000 0.275 79 L C 1.083 177.984 176.870 0.051 0.000 1.129 79 L CA -0.027 54.852 54.840 0.066 0.000 0.839 79 L CB 1.391 43.485 42.059 0.059 0.000 1.133 79 L HN 0.251 nan 8.230 nan 0.000 0.453 80 S N 1.938 117.658 115.700 0.033 0.000 2.713 80 S HA 0.130 4.600 4.470 0.000 0.000 0.277 80 S C 1.157 175.774 174.600 0.028 0.000 1.168 80 S CA -0.561 57.660 58.200 0.035 0.000 0.994 80 S CB 1.165 64.383 63.200 0.030 0.000 1.054 80 S HN 0.672 nan 8.310 nan 0.000 0.555 81 K N 1.018 121.449 120.400 0.052 0.000 2.160 81 K HA -0.160 4.160 4.320 0.000 0.000 0.206 81 K C 1.438 178.051 176.600 0.023 0.000 1.047 81 K CA 2.234 58.569 56.287 0.080 0.000 0.930 81 K CB -0.641 31.925 32.500 0.111 0.000 0.720 81 K HN 0.792 nan 8.250 nan 0.000 0.450 82 E N -1.656 118.552 120.200 0.014 0.000 2.478 82 E HA -0.014 4.336 4.350 0.000 0.000 0.198 82 E C 1.275 177.860 176.600 -0.024 0.000 1.046 82 E CA 1.063 57.462 56.400 -0.002 0.000 0.870 82 E CB -0.133 29.572 29.700 0.007 0.000 0.818 82 E HN 0.285 nan 8.360 nan 0.000 0.527 83 G N -0.542 108.236 108.800 -0.037 0.000 3.651 83 G HA2 0.406 4.366 3.960 0.000 0.000 0.267 83 G HA3 0.406 4.366 3.960 0.000 0.000 0.267 83 G C 1.013 175.861 174.900 -0.086 0.000 1.009 83 G CA 0.097 45.170 45.100 -0.045 0.000 0.866 83 G HN 0.317 nan 8.290 nan 0.000 0.488 84 A N 0.960 123.681 122.820 -0.164 0.000 2.085 84 A HA 0.299 4.619 4.320 0.000 0.000 0.208 84 A C 1.786 179.096 177.584 -0.456 0.000 1.191 84 A CA 1.027 52.891 52.037 -0.289 0.000 0.799 84 A CB 0.124 18.920 19.000 -0.340 0.000 0.877 84 A HN 0.233 nan 8.150 nan 0.000 0.473 85 E N 0.951 120.884 120.200 -0.445 0.000 2.516 85 E HA -0.087 4.263 4.350 0.000 0.000 0.199 85 E C 0.852 177.341 176.600 -0.184 0.000 1.069 85 E CA 0.522 56.696 56.400 -0.377 0.000 0.876 85 E CB -0.399 29.178 29.700 -0.204 0.000 0.843 85 E HN 0.687 nan 8.360 nan 0.000 0.530 86 Q N 0.830 120.542 119.800 -0.147 0.000 2.247 86 Q HA 0.235 4.575 4.340 0.000 0.000 0.234 86 Q C 0.310 176.274 176.000 -0.060 0.000 0.899 86 Q CA 0.061 55.817 55.803 -0.078 0.000 0.951 86 Q CB -0.157 28.549 28.738 -0.053 0.000 1.057 86 Q HN 0.432 nan 8.270 nan 0.000 0.444 87 L N -4.803 116.376 121.223 -0.075 0.000 3.982 87 L HA 0.308 4.648 4.340 0.000 0.000 0.402 87 L C -0.823 176.026 176.870 -0.035 0.000 1.254 87 L CA -0.355 54.462 54.840 -0.040 0.000 1.286 87 L CB -0.491 41.553 42.059 -0.025 0.000 1.420 87 L HN -0.016 nan 8.230 nan 0.000 0.591 88 L N 1.586 122.780 121.223 -0.048 0.000 2.418 88 L HA 0.676 5.016 4.340 0.000 0.000 0.265 88 L C 1.544 178.420 176.870 0.010 0.000 1.143 88 L CA 0.934 55.763 54.840 -0.018 0.000 0.809 88 L CB 1.142 43.197 42.059 -0.006 0.000 1.124 88 L HN 0.446 nan 8.230 nan 0.000 0.456 89 G N 0.385 109.195 108.800 0.018 0.000 2.299 89 G HA2 -0.357 3.603 3.960 0.000 0.000 0.237 89 G HA3 -0.357 3.603 3.960 0.000 0.000 0.237 89 G C 0.888 175.812 174.900 0.040 0.000 1.027 89 G CA 0.513 45.631 45.100 0.030 0.000 0.619 89 G HN 0.703 nan 8.290 nan 0.000 0.513 90 T N 0.027 114.604 114.554 0.039 0.000 3.400 90 T HA 0.481 4.831 4.350 0.000 0.000 0.254 90 T C 1.118 175.866 174.700 0.080 0.000 1.153 90 T CA 1.446 63.579 62.100 0.054 0.000 1.012 90 T CB -0.347 68.549 68.868 0.046 0.000 0.994 90 T HN 1.668 nan 8.240 nan 0.000 0.555 91 S N 0.650 116.393 115.700 0.072 0.000 2.801 91 S HA 0.640 5.110 4.470 0.000 0.000 0.312 91 S C 0.392 175.078 174.600 0.143 0.000 1.112 91 S CA -1.081 57.190 58.200 0.117 0.000 0.943 91 S CB 0.531 63.729 63.200 -0.003 0.000 1.269 91 S HN 0.387 nan 8.310 nan 0.000 0.558 92 F N -0.591 119.368 119.950 0.015 0.000 2.641 92 F HA 0.533 5.060 4.527 0.000 0.000 0.302 92 F C -0.254 175.544 175.800 -0.004 0.000 1.098 92 F CA -0.937 57.066 58.000 0.005 0.000 1.318 92 F CB -0.279 38.718 39.000 -0.003 0.000 1.035 92 F HN 0.138 nan 8.300 nan 0.000 0.551 93 L N 3.097 124.029 121.223 -0.485 0.000 2.268 93 L HA 0.303 4.643 4.340 0.000 0.000 0.289 93 L C 0.370 177.138 176.870 -0.170 0.000 1.064 93 L CA -0.721 53.861 54.840 -0.431 0.000 0.824 93 L CB 0.670 42.481 42.059 -0.413 0.000 1.202 93 L HN 0.214 nan 8.230 nan 0.000 0.433 94 T N -0.594 113.890 114.554 -0.116 0.000 2.903 94 T HA 0.024 4.374 4.350 0.000 0.000 0.314 94 T C 1.132 175.833 174.700 0.001 0.000 1.078 94 T CA -0.644 61.442 62.100 -0.023 0.000 1.114 94 T CB 1.323 70.213 68.868 0.038 0.000 0.987 94 T HN 0.484 nan 8.240 nan 0.000 0.548 95 R N 0.351 120.888 120.500 0.061 0.000 2.105 95 R HA -0.116 4.224 4.340 0.000 0.000 0.239 95 R C 1.965 178.298 176.300 0.055 0.000 1.135 95 R CA 1.403 57.563 56.100 0.100 0.000 0.967 95 R CB -1.143 29.282 30.300 0.210 0.000 0.861 95 R HN 0.825 nan 8.270 nan 0.000 0.442 96 Y N 1.005 121.245 120.300 -0.100 0.000 2.070 96 Y HA -0.218 4.332 4.550 0.000 0.000 0.279 96 Y C 1.921 177.743 175.900 -0.130 0.000 1.134 96 Y CA 1.713 59.655 58.100 -0.262 0.000 1.113 96 Y CB -0.406 37.966 38.460 -0.148 0.000 0.981 96 Y HN -0.079 nan 8.280 nan 0.000 0.487 97 R N 0.979 121.286 120.500 -0.323 0.000 2.136 97 R HA -0.218 4.122 4.340 0.000 0.000 0.242 97 R C 2.137 178.393 176.300 -0.073 0.000 1.131 97 R CA 2.092 58.019 56.100 -0.289 0.000 0.937 97 R CB -0.983 29.149 30.300 -0.280 0.000 0.863 97 R HN 0.465 nan 8.270 nan 0.000 0.435 98 K N 0.495 120.842 120.400 -0.089 0.000 2.286 98 K HA -0.164 4.156 4.320 0.000 0.000 0.203 98 K C 2.041 178.593 176.600 -0.081 0.000 1.045 98 K CA 0.918 57.166 56.287 -0.065 0.000 0.935 98 K CB -0.221 32.248 32.500 -0.052 0.000 0.737 98 K HN 0.030 nan 8.250 nan 0.000 0.460 99 L N 0.660 121.810 121.223 -0.122 0.000 2.013 99 L HA -0.104 4.236 4.340 0.000 0.000 0.204 99 L C 2.076 178.888 176.870 -0.096 0.000 1.081 99 L CA 1.466 56.234 54.840 -0.121 0.000 0.751 99 L CB -0.455 41.486 42.059 -0.197 0.000 0.901 99 L HN 0.050 nan 8.230 nan 0.000 0.440 100 M N -0.686 118.835 119.600 -0.131 0.000 2.128 100 M HA -0.279 4.201 4.480 0.000 0.000 0.253 100 M C 2.192 178.485 176.300 -0.010 0.000 1.079 100 M CA 1.911 57.190 55.300 -0.035 0.000 1.082 100 M CB -1.609 30.838 32.600 -0.256 0.000 1.335 100 M HN 0.255 nan 8.290 nan 0.000 0.401 101 V N -0.782 119.053 119.914 -0.131 0.000 2.244 101 V HA -0.269 3.851 4.120 0.000 0.000 0.244 101 V C 2.311 178.353 176.094 -0.087 0.000 1.042 101 V CA 1.702 63.922 62.300 -0.134 0.000 1.006 101 V CB -0.800 30.958 31.823 -0.108 0.000 0.641 101 V HN 0.580 nan 8.190 nan 0.000 0.446 102 C N -0.249 118.998 119.300 -0.089 0.000 2.452 102 C HA 0.026 4.486 4.460 0.000 0.000 0.300 102 C C 2.173 177.100 174.990 -0.105 0.000 1.509 102 C CA 0.801 59.761 59.018 -0.096 0.000 1.722 102 C CB -1.733 25.951 27.740 -0.093 0.000 1.591 102 C HN 0.445 nan 8.230 nan 0.000 0.592 103 V N -0.920 118.922 119.914 -0.119 0.000 3.058 103 V HA 0.226 4.346 4.120 0.000 0.000 0.233 103 V C 2.352 178.210 176.094 -0.393 0.000 1.255 103 V CA 1.282 63.453 62.300 -0.215 0.000 1.267 103 V CB -0.797 30.919 31.823 -0.178 0.000 1.049 103 V HN 0.406 nan 8.190 nan 0.000 0.486 104 G N 0.157 108.763 108.800 -0.324 0.000 2.843 104 G HA2 -0.107 3.853 3.960 0.000 0.000 0.205 104 G HA3 -0.107 3.853 3.960 0.000 0.000 0.205 104 G C 1.088 175.897 174.900 -0.152 0.000 1.160 104 G CA 0.477 45.377 45.100 -0.333 0.000 0.819 104 G HN 0.455 nan 8.290 nan 0.000 0.516 105 E N 0.121 120.227 120.200 -0.156 0.000 2.290 105 E HA 0.025 4.375 4.350 0.000 0.000 0.199 105 E C 1.872 178.398 176.600 -0.122 0.000 0.912 105 E CA 0.256 56.604 56.400 -0.088 0.000 0.924 105 E CB 0.146 29.805 29.700 -0.068 0.000 0.901 105 E HN 0.541 nan 8.360 nan 0.000 0.487 106 E N 0.564 120.665 120.200 -0.165 0.000 2.435 106 E HA 0.087 4.437 4.350 0.000 0.000 0.195 106 E C 0.394 176.891 176.600 -0.172 0.000 1.029 106 E CA 0.042 56.352 56.400 -0.151 0.000 0.865 106 E CB 0.380 29.992 29.700 -0.146 0.000 0.833 106 E HN 0.051 nan 8.360 nan 0.000 0.510 107 L N 1.996 123.080 121.223 -0.232 0.000 2.334 107 L HA 0.184 4.524 4.340 0.000 0.000 0.277 107 L C -0.015 176.769 176.870 -0.144 0.000 1.075 107 L CA -0.710 53.997 54.840 -0.222 0.000 0.804 107 L CB 0.864 42.715 42.059 -0.347 0.000 1.174 107 L HN 0.064 nan 8.230 nan 0.000 0.438 108 D N -0.776 119.560 120.400 -0.106 0.000 2.449 108 D HA 0.224 4.864 4.640 0.000 0.000 0.250 108 D C 0.935 177.201 176.300 -0.056 0.000 1.050 108 D CA -0.328 53.626 54.000 -0.077 0.000 1.024 108 D CB 1.116 41.876 40.800 -0.066 0.000 1.218 108 D HN 0.437 nan 8.370 nan 0.000 0.566 109 S N -0.271 115.402 115.700 -0.046 0.000 2.407 109 S HA -0.302 4.168 4.470 0.000 0.000 0.235 109 S C 1.837 176.426 174.600 -0.019 0.000 1.036 109 S CA 1.592 59.774 58.200 -0.029 0.000 1.013 109 S CB -0.732 62.449 63.200 -0.031 0.000 0.820 109 S HN 0.437 nan 8.310 nan 0.000 0.476 110 S N 1.307 116.993 115.700 -0.023 0.000 2.387 110 S HA 0.021 4.491 4.470 0.000 0.000 0.221 110 S C 1.909 176.502 174.600 -0.013 0.000 1.041 110 S CA 0.665 58.857 58.200 -0.014 0.000 0.959 110 S CB -0.380 62.810 63.200 -0.016 0.000 0.843 110 S HN 0.718 nan 8.310 nan 0.000 0.488 111 E N 0.773 120.955 120.200 -0.029 0.000 2.106 111 E HA -0.112 4.238 4.350 0.000 0.000 0.192 111 E C 1.926 178.510 176.600 -0.027 0.000 0.984 111 E CA 0.876 57.254 56.400 -0.037 0.000 0.806 111 E CB -0.237 29.422 29.700 -0.068 0.000 0.750 111 E HN 0.321 nan 8.360 nan 0.000 0.458 112 L N 1.344 122.552 121.223 -0.025 0.000 2.201 112 L HA -0.102 4.238 4.340 0.000 0.000 0.212 112 L C 2.146 179.041 176.870 0.041 0.000 1.105 112 L CA 1.640 56.487 54.840 0.011 0.000 0.775 112 L CB -0.314 41.750 42.059 0.009 0.000 0.913 112 L HN -0.084 nan 8.230 nan 0.000 0.440 113 R N -1.306 119.211 120.500 0.027 0.000 2.276 113 R HA 0.121 4.461 4.340 0.000 0.000 0.196 113 R C 1.949 178.280 176.300 0.052 0.000 0.961 113 R CA 0.749 56.871 56.100 0.037 0.000 1.024 113 R CB 0.059 30.373 30.300 0.023 0.000 0.940 113 R HN 0.395 nan 8.270 nan 0.000 0.480 114 A N 0.834 123.684 122.820 0.049 0.000 1.898 114 A HA -0.009 4.311 4.320 0.000 0.000 0.214 114 A C 1.974 179.631 177.584 0.122 0.000 1.183 114 A CA 0.602 52.685 52.037 0.076 0.000 0.622 114 A CB -0.275 18.756 19.000 0.051 0.000 0.824 114 A HN 0.283 nan 8.150 nan 0.000 0.444 115 L N -1.222 120.049 121.223 0.079 0.000 2.083 115 L HA -0.169 4.171 4.340 0.000 0.000 0.209 115 L C 2.759 179.722 176.870 0.155 0.000 1.083 115 L CA 1.388 56.282 54.840 0.090 0.000 0.752 115 L CB -0.454 41.645 42.059 0.068 0.000 0.899 115 L HN 0.289 nan 8.230 nan 0.000 0.433 116 R N 0.605 121.173 120.500 0.114 0.000 2.096 116 R HA -0.128 4.212 4.340 0.000 0.000 0.229 116 R C 2.120 178.488 176.300 0.113 0.000 1.134 116 R CA 1.558 57.715 56.100 0.095 0.000 0.917 116 R CB -0.734 29.604 30.300 0.064 0.000 0.832 116 R HN 0.173 nan 8.270 nan 0.000 0.430 117 L N 0.262 121.547 121.223 0.102 0.000 2.651 117 L HA -0.162 4.178 4.340 0.000 0.000 0.236 117 L C 1.658 178.595 176.870 0.112 0.000 1.173 117 L CA 0.585 55.475 54.840 0.084 0.000 0.843 117 L CB -0.287 41.810 42.059 0.063 0.000 0.964 117 L HN 0.239 nan 8.230 nan 0.000 0.454 118 F N -0.109 119.850 119.950 0.016 0.000 2.222 118 F HA 0.043 4.570 4.527 0.000 0.000 0.285 118 F C 2.485 178.294 175.800 0.016 0.000 1.068 118 F CA 0.964 58.974 58.000 0.017 0.000 1.265 118 F CB -0.104 38.909 39.000 0.023 0.000 1.087 118 F HN -0.042 nan 8.300 nan 0.000 0.511 119 A N -0.285 122.743 122.820 0.346 0.000 1.927 119 A HA -0.291 4.029 4.320 0.000 0.000 0.220 119 A C 1.961 179.594 177.584 0.082 0.000 1.185 119 A CA 1.918 54.080 52.037 0.209 0.000 0.639 119 A CB -1.868 17.216 19.000 0.140 0.000 0.820 119 A HN 0.566 nan 8.150 nan 0.000 0.451 120 C N 0.212 119.544 119.300 0.054 0.000 2.514 120 C HA 0.053 4.513 4.460 0.000 0.000 0.289 120 C C 2.041 177.012 174.990 -0.031 0.000 1.458 120 C CA 0.620 59.644 59.018 0.011 0.000 1.669 120 C CB -1.971 25.777 27.740 0.014 0.000 1.613 120 C HN 0.580 nan 8.230 nan 0.000 0.594 121 N N 0.569 119.223 118.700 -0.077 0.000 2.672 121 N HA 0.089 4.829 4.740 0.000 0.000 0.229 121 N C 1.464 176.908 175.510 -0.111 0.000 1.043 121 N CA 0.401 53.371 53.050 -0.133 0.000 0.932 121 N CB -0.449 37.879 38.487 -0.265 0.000 1.500 121 N HN 0.539 nan 8.380 nan 0.000 0.445 122 L N -0.568 120.590 121.223 -0.109 0.000 2.711 122 L HA 0.314 4.654 4.340 0.000 0.000 0.242 122 L C -0.183 176.679 176.870 -0.012 0.000 1.153 122 L CA 0.730 55.541 54.840 -0.049 0.000 0.898 122 L CB -0.605 41.455 42.059 0.003 0.000 1.044 122 L HN 0.137 nan 8.230 nan 0.000 0.437 123 N N 0.409 119.100 118.700 -0.015 0.000 4.190 123 N HA 0.109 4.849 4.740 0.000 0.000 0.184 123 N C -2.612 172.896 175.510 -0.004 0.000 1.230 123 N CA -0.547 52.502 53.050 -0.002 0.000 0.927 123 N CB 1.366 39.862 38.487 0.014 0.000 1.653 123 N HN -0.163 nan 8.380 nan 0.000 0.832 124 P HA 0.016 nan 4.420 nan 0.000 0.253 124 P C 0.617 177.916 177.300 -0.001 0.000 1.281 124 P CA 0.408 63.504 63.100 -0.008 0.000 0.792 124 P CB -0.026 31.666 31.700 -0.012 0.000 1.193 125 S N -1.702 114.000 115.700 0.002 0.000 2.597 125 S HA 0.191 4.662 4.470 0.000 0.000 0.224 125 S C 1.377 175.981 174.600 0.007 0.000 0.955 125 S CA -0.261 57.941 58.200 0.005 0.000 0.933 125 S CB -0.750 62.454 63.200 0.006 0.000 0.788 125 S HN 0.089 nan 8.310 nan 0.000 0.488 126 L N 1.444 122.672 121.223 0.009 0.000 2.609 126 L HA 0.205 4.545 4.340 0.000 0.000 0.230 126 L C 1.914 178.790 176.870 0.010 0.000 1.087 126 L CA 0.605 55.452 54.840 0.012 0.000 0.874 126 L CB 0.026 42.097 42.059 0.020 0.000 1.114 126 L HN 0.474 nan 8.230 nan 0.000 0.488 127 S N -1.607 114.097 115.700 0.008 0.000 2.786 127 S HA -0.044 4.426 4.470 0.000 0.000 0.223 127 S C 1.206 175.809 174.600 0.005 0.000 0.956 127 S CA 0.546 58.750 58.200 0.007 0.000 0.961 127 S CB -0.761 62.441 63.200 0.005 0.000 0.784 127 S HN 0.457 nan 8.310 nan 0.000 0.519 128 T N -3.786 110.771 114.554 0.005 0.000 3.288 128 T HA 0.730 5.080 4.350 0.000 0.000 0.293 128 T C 0.489 175.191 174.700 0.003 0.000 1.008 128 T CA 0.098 62.200 62.100 0.003 0.000 0.929 128 T CB 0.500 69.370 68.868 0.003 0.000 1.152 128 T HN 0.545 nan 8.240 nan 0.000 0.517 129 A N 1.004 123.825 122.820 0.002 0.000 2.504 129 A HA 0.559 4.879 4.320 0.000 0.000 0.233 129 A C -0.334 177.248 177.584 -0.003 0.000 1.079 129 A CA -0.318 51.718 52.037 -0.001 0.000 1.080 129 A CB 0.338 19.337 19.000 -0.001 0.000 1.144 129 A HN 0.460 nan 8.150 nan 0.000 0.491 130 L N 2.060 123.283 121.223 0.001 0.000 2.568 130 L HA 0.394 4.734 4.340 0.000 0.000 0.262 130 L C -0.259 176.615 176.870 0.007 0.000 0.980 130 L CA -0.416 54.425 54.840 0.003 0.000 0.882 130 L CB 2.100 44.164 42.059 0.008 0.000 1.198 130 L HN 0.339 nan 8.230 nan 0.000 0.425 131 S N 0.108 115.811 115.700 0.006 0.000 2.541 131 S HA 0.377 4.848 4.470 0.000 0.000 0.283 131 S C 0.312 174.919 174.600 0.011 0.000 1.196 131 S CA -0.955 57.249 58.200 0.008 0.000 1.062 131 S CB 1.624 64.827 63.200 0.006 0.000 1.009 131 S HN 0.472 nan 8.310 nan 0.000 0.502 132 E N 1.928 122.136 120.200 0.014 0.000 3.079 132 E HA 0.044 4.394 4.350 0.000 0.000 0.267 132 E C 0.497 177.106 176.600 0.014 0.000 1.509 132 E CA 0.131 56.541 56.400 0.017 0.000 1.630 132 E CB -1.053 28.658 29.700 0.018 0.000 1.373 132 E HN 0.793 nan 8.360 nan 0.000 0.439 133 S N -2.153 113.555 115.700 0.014 0.000 2.998 133 S HA 0.163 4.633 4.470 0.000 0.000 0.256 133 S C 0.254 174.864 174.600 0.017 0.000 0.970 133 S CA -0.618 57.590 58.200 0.013 0.000 1.238 133 S CB 0.387 63.592 63.200 0.009 0.000 1.170 133 S HN -0.017 nan 8.310 nan 0.000 0.663 134 S N 2.504 118.214 115.700 0.016 0.000 2.508 134 S HA 0.634 5.104 4.470 0.000 0.000 0.284 134 S C 0.088 174.702 174.600 0.022 0.000 1.192 134 S CA -0.716 57.490 58.200 0.010 0.000 1.070 134 S CB 0.896 64.094 63.200 -0.004 0.000 1.004 134 S HN 0.411 nan 8.310 nan 0.000 0.493 135 R N 0.906 121.419 120.500 0.023 0.000 2.774 135 R HA 0.195 4.535 4.340 0.000 0.000 0.269 135 R C 1.082 177.401 176.300 0.033 0.000 1.068 135 R CA -0.357 55.775 56.100 0.054 0.000 1.180 135 R CB -0.158 30.163 30.300 0.035 0.000 1.077 135 R HN 0.648 nan 8.270 nan 0.000 0.513 136 F N 1.742 121.639 119.950 -0.088 0.000 2.025 136 F HA -0.253 4.274 4.527 0.000 0.000 0.297 136 F C 1.712 177.386 175.800 -0.209 0.000 1.132 136 F CA 2.036 59.958 58.000 -0.130 0.000 1.191 136 F CB -0.626 38.290 39.000 -0.141 0.000 0.963 136 F HN 0.189 nan 8.300 nan 0.000 0.481 137 V N 0.471 120.155 119.914 -0.383 0.000 2.495 137 V HA -0.380 3.740 4.120 0.000 0.000 0.260 137 V C 2.196 177.945 176.094 -0.574 0.000 1.097 137 V CA 2.359 64.210 62.300 -0.748 0.000 1.105 137 V CB -1.147 30.277 31.823 -0.664 0.000 0.678 137 V HN 0.496 nan 8.190 nan 0.000 0.469 138 E N -0.229 119.775 120.200 -0.328 0.000 2.045 138 E HA -0.020 4.330 4.350 0.000 0.000 0.190 138 E C 2.175 178.651 176.600 -0.206 0.000 0.968 138 E CA 0.838 57.119 56.400 -0.198 0.000 0.813 138 E CB -0.209 29.424 29.700 -0.111 0.000 0.780 138 E HN 0.519 nan 8.360 nan 0.000 0.455 139 L N 1.501 122.598 121.223 -0.209 0.000 2.270 139 L HA -0.217 4.123 4.340 0.000 0.000 0.217 139 L C 2.120 178.848 176.870 -0.236 0.000 1.107 139 L CA 0.781 55.519 54.840 -0.169 0.000 0.772 139 L CB -0.011 41.984 42.059 -0.107 0.000 0.902 139 L HN 0.004 nan 8.230 nan 0.000 0.439 140 V N -0.096 119.561 119.914 -0.429 0.000 2.283 140 V HA -0.294 3.826 4.120 0.000 0.000 0.243 140 V C 2.354 178.384 176.094 -0.108 0.000 1.039 140 V CA 1.903 63.991 62.300 -0.354 0.000 1.016 140 V CB -0.424 31.071 31.823 -0.547 0.000 0.650 140 V HN 0.409 nan 8.190 nan 0.000 0.449 141 L N 0.300 121.479 121.223 -0.073 0.000 2.127 141 L HA -0.169 4.171 4.340 0.000 0.000 0.211 141 L C 2.675 179.532 176.870 -0.023 0.000 1.089 141 L CA 1.504 56.335 54.840 -0.014 0.000 0.757 141 L CB -0.816 41.200 42.059 -0.071 0.000 0.899 141 L HN 0.380 nan 8.230 nan 0.000 0.434 142 A N -0.010 122.784 122.820 -0.044 0.000 1.969 142 A HA -0.099 4.221 4.320 0.000 0.000 0.218 142 A C 2.250 179.834 177.584 -0.001 0.000 1.169 142 A CA 1.122 53.147 52.037 -0.020 0.000 0.635 142 A CB -0.475 18.510 19.000 -0.025 0.000 0.810 142 A HN 0.357 nan 8.150 nan 0.000 0.445 143 L N -0.960 120.260 121.223 -0.005 0.000 2.156 143 L HA -0.122 4.218 4.340 0.000 0.000 0.208 143 L C 2.490 179.379 176.870 0.033 0.000 1.095 143 L CA 1.115 55.966 54.840 0.018 0.000 0.770 143 L CB -0.412 41.657 42.059 0.016 0.000 0.914 143 L HN 0.469 nan 8.230 nan 0.000 0.439 144 E N 0.101 120.325 120.200 0.041 0.000 2.204 144 E HA -0.197 4.153 4.350 0.000 0.000 0.195 144 E C 1.696 178.327 176.600 0.051 0.000 0.990 144 E CA 0.755 57.193 56.400 0.063 0.000 0.821 144 E CB 0.116 29.875 29.700 0.099 0.000 0.750 144 E HN 0.501 nan 8.360 nan 0.000 0.477 145 N N -0.129 118.595 118.700 0.040 0.000 2.300 145 N HA -0.082 4.658 4.740 0.000 0.000 0.179 145 N C 1.612 177.139 175.510 0.029 0.000 1.016 145 N CA 0.696 53.768 53.050 0.036 0.000 0.876 145 N CB 0.307 38.812 38.487 0.030 0.000 0.979 145 N HN 0.032 nan 8.380 nan 0.000 0.432 146 V N 0.125 120.055 119.914 0.027 0.000 3.573 146 V HA 0.153 4.273 4.120 0.000 0.000 0.270 146 V C 1.202 177.311 176.094 0.026 0.000 1.221 146 V CA 0.664 62.979 62.300 0.025 0.000 1.163 146 V CB -0.705 31.134 31.823 0.026 0.000 0.847 146 V HN 0.416 nan 8.190 nan 0.000 0.468 147 G N 0.785 109.602 108.800 0.028 0.000 2.248 147 G HA2 -0.231 3.729 3.960 0.000 0.000 0.263 147 G HA3 -0.231 3.729 3.960 0.000 0.000 0.263 147 G C 0.351 175.267 174.900 0.027 0.000 1.082 147 G CA 0.472 45.587 45.100 0.025 0.000 0.863 147 G HN 0.477 nan 8.290 nan 0.000 0.495 148 L N -1.285 119.958 121.223 0.034 0.000 2.638 148 L HA 0.391 4.731 4.340 0.000 0.000 0.232 148 L C 1.277 178.172 176.870 0.040 0.000 1.099 148 L CA 0.724 55.588 54.840 0.041 0.000 0.883 148 L CB 0.228 42.318 42.059 0.052 0.000 1.136 148 L HN 0.521 nan 8.230 nan 0.000 0.492 149 V N -4.032 115.905 119.914 0.038 0.000 3.181 149 V HA 0.956 5.076 4.120 0.000 0.000 0.307 149 V C -0.653 175.440 176.094 -0.000 0.000 1.310 149 V CA -0.241 62.081 62.300 0.037 0.000 1.067 149 V CB 1.723 33.599 31.823 0.087 0.000 1.081 149 V HN 0.169 nan 8.190 nan 0.000 0.453 150 S N -1.330 114.312 115.700 -0.096 0.000 2.686 150 S HA 0.367 4.837 4.470 0.000 0.000 0.272 150 S C -2.917 171.313 174.600 -0.616 0.000 0.937 150 S CA 0.045 58.095 58.200 -0.249 0.000 1.009 150 S CB 0.513 63.640 63.200 -0.121 0.000 1.276 150 S HN 0.929 nan 8.310 nan 0.000 0.459 151 P HA 0.231 nan 4.420 nan 0.000 0.242 151 P C 0.534 177.724 177.300 -0.183 0.000 1.197 151 P CA 0.473 63.197 63.100 -0.628 0.000 0.765 151 P CB -0.082 31.381 31.700 -0.394 0.000 0.936 152 S N -1.617 113.993 115.700 -0.151 0.000 2.632 152 S HA 0.118 4.588 4.470 0.000 0.000 0.237 152 S C 0.699 175.276 174.600 -0.038 0.000 1.037 152 S CA -0.064 58.096 58.200 -0.067 0.000 1.009 152 S CB 0.250 63.423 63.200 -0.045 0.000 0.974 152 S HN 0.067 nan 8.310 nan 0.000 0.544 153 S N 1.865 117.540 115.700 -0.042 0.000 2.317 153 S HA 0.228 4.698 4.470 0.000 0.000 0.144 153 S C 0.612 175.219 174.600 0.011 0.000 1.660 153 S CA -0.426 57.769 58.200 -0.008 0.000 1.273 153 S CB 0.118 63.314 63.200 -0.006 0.000 1.330 153 S HN 0.227 nan 8.310 nan 0.000 0.395 154 V N 1.561 121.501 119.914 0.043 0.000 3.406 154 V HA 0.089 4.209 4.120 0.000 0.000 0.263 154 V C 2.134 178.266 176.094 0.064 0.000 1.172 154 V CA 1.318 63.661 62.300 0.073 0.000 1.140 154 V CB -0.889 31.013 31.823 0.132 0.000 0.784 154 V HN 0.757 nan 8.190 nan 0.000 0.467 155 S N 1.797 117.526 115.700 0.049 0.000 2.377 155 S HA -0.294 4.176 4.470 0.000 0.000 0.224 155 S C 1.863 176.486 174.600 0.039 0.000 1.042 155 S CA 2.023 60.248 58.200 0.040 0.000 1.086 155 S CB -1.509 61.710 63.200 0.032 0.000 0.995 155 S HN 0.556 nan 8.310 nan 0.000 0.428 156 V N 2.237 122.177 119.914 0.044 0.000 2.353 156 V HA -0.237 3.883 4.120 0.000 0.000 0.260 156 V C 2.514 178.632 176.094 0.039 0.000 1.091 156 V CA 2.290 64.622 62.300 0.054 0.000 1.088 156 V CB -1.152 30.708 31.823 0.062 0.000 0.672 156 V HN 0.508 nan 8.190 nan 0.000 0.455 157 L N 0.035 121.281 121.223 0.038 0.000 2.049 157 L HA 0.154 4.494 4.340 0.000 0.000 0.203 157 L C 2.449 179.318 176.870 -0.002 0.000 1.074 157 L CA 2.071 56.926 54.840 0.026 0.000 0.749 157 L CB -1.098 41.007 42.059 0.076 0.000 0.907 157 L HN 0.194 nan 8.230 nan 0.000 0.439 158 A N 0.677 123.511 122.820 0.022 0.000 1.877 158 A HA -0.342 3.978 4.320 0.000 0.000 0.218 158 A C 1.669 179.240 177.584 -0.022 0.000 1.301 158 A CA 2.457 54.500 52.037 0.011 0.000 0.699 158 A CB -1.666 17.351 19.000 0.028 0.000 0.844 158 A HN 0.703 nan 8.150 nan 0.000 0.464 159 D N -0.782 119.610 120.400 -0.013 0.000 2.368 159 D HA -0.027 4.613 4.640 0.000 0.000 0.250 159 D C 1.159 177.413 176.300 -0.077 0.000 1.142 159 D CA 0.792 54.778 54.000 -0.023 0.000 0.925 159 D CB -0.386 40.420 40.800 0.010 0.000 0.896 159 D HN 0.593 nan 8.370 nan 0.000 0.525 160 M N -0.636 118.876 119.600 -0.147 0.000 2.567 160 M HA 0.153 4.633 4.480 0.000 0.000 0.261 160 M C 1.286 177.389 176.300 -0.329 0.000 1.180 160 M CA 0.406 55.477 55.300 -0.383 0.000 1.143 160 M CB 0.330 32.707 32.600 -0.372 0.000 1.319 160 M HN 0.004 nan 8.290 nan 0.000 0.490 161 L N -0.645 120.474 121.223 -0.172 0.000 2.145 161 L HA 0.030 4.370 4.340 0.000 0.000 0.201 161 L C 2.456 179.267 176.870 -0.098 0.000 1.075 161 L CA 0.679 55.441 54.840 -0.130 0.000 0.773 161 L CB -0.550 41.456 42.059 -0.089 0.000 0.936 161 L HN 0.231 nan 8.230 nan 0.000 0.451 162 R N -0.423 120.035 120.500 -0.070 0.000 2.261 162 R HA -0.164 4.176 4.340 0.000 0.000 0.236 162 R C 2.024 178.298 176.300 -0.042 0.000 1.141 162 R CA 1.545 57.619 56.100 -0.043 0.000 1.001 162 R CB -0.142 30.145 30.300 -0.023 0.000 0.866 162 R HN 0.289 nan 8.270 nan 0.000 0.468 163 T N 0.669 115.181 114.554 -0.071 0.000 2.732 163 T HA -0.022 4.328 4.350 0.000 0.000 0.261 163 T C 1.302 175.976 174.700 -0.043 0.000 1.040 163 T CA 0.620 62.690 62.100 -0.050 0.000 1.145 163 T CB 0.044 68.849 68.868 -0.105 0.000 0.866 163 T HN 0.106 nan 8.240 nan 0.000 0.427 164 L N 1.378 122.554 121.223 -0.078 0.000 2.700 164 L HA 0.133 4.473 4.340 0.000 0.000 0.240 164 L C 0.761 177.604 176.870 -0.045 0.000 1.162 164 L CA 0.974 55.779 54.840 -0.057 0.000 0.874 164 L CB -1.112 40.899 42.059 -0.080 0.000 1.001 164 L HN 0.367 nan 8.230 nan 0.000 0.447 165 R N -0.019 120.457 120.500 -0.039 0.000 3.770 165 R HA -0.190 4.150 4.340 0.000 0.000 0.305 165 R C 0.383 176.661 176.300 -0.037 0.000 1.184 165 R CA 0.460 56.542 56.100 -0.030 0.000 0.823 165 R CB -2.025 28.262 30.300 -0.021 0.000 1.285 165 R HN 0.414 nan 8.270 nan 0.000 0.499 166 R N 1.447 121.917 120.500 -0.050 0.000 4.017 166 R HA 0.174 4.514 4.340 0.000 0.000 0.272 166 R C 1.564 177.837 176.300 -0.046 0.000 1.516 166 R CA -0.565 55.503 56.100 -0.054 0.000 1.519 166 R CB 0.265 30.519 30.300 -0.076 0.000 1.422 166 R HN -0.065 nan 8.270 nan 0.000 0.719 167 L N 1.323 122.526 121.223 -0.032 0.000 2.054 167 L HA -0.346 3.994 4.340 0.000 0.000 0.220 167 L C 1.983 178.839 176.870 -0.024 0.000 1.081 167 L CA 2.069 56.895 54.840 -0.023 0.000 0.780 167 L CB -1.286 40.763 42.059 -0.016 0.000 0.893 167 L HN 0.494 nan 8.230 nan 0.000 0.438 168 D N 0.285 120.668 120.400 -0.028 0.000 2.177 168 D HA -0.272 4.368 4.640 0.000 0.000 0.189 168 D C 2.214 178.495 176.300 -0.031 0.000 1.002 168 D CA 1.397 55.380 54.000 -0.028 0.000 0.845 168 D CB -0.781 39.998 40.800 -0.035 0.000 0.960 168 D HN 0.213 nan 8.370 nan 0.000 0.447 169 L N 0.674 121.868 121.223 -0.050 0.000 2.012 169 L HA -0.139 4.201 4.340 0.000 0.000 0.210 169 L C 3.096 179.950 176.870 -0.028 0.000 1.073 169 L CA 1.059 55.865 54.840 -0.056 0.000 0.748 169 L CB -1.235 40.766 42.059 -0.098 0.000 0.891 169 L HN 0.380 nan 8.230 nan 0.000 0.431 170 C N -0.475 118.808 119.300 -0.027 0.000 2.401 170 C HA -0.263 4.197 4.460 0.000 0.000 0.276 170 C C 3.054 178.049 174.990 0.009 0.000 1.233 170 C CA 1.714 60.726 59.018 -0.010 0.000 1.753 170 C CB -0.778 26.952 27.740 -0.016 0.000 2.029 170 C HN 0.725 nan 8.230 nan 0.000 0.478 171 Q N -0.283 119.520 119.800 0.005 0.000 1.994 171 Q HA -0.238 4.102 4.340 0.000 0.000 0.198 171 Q C 2.330 178.348 176.000 0.030 0.000 0.976 171 Q CA 1.677 57.489 55.803 0.016 0.000 0.828 171 Q CB -0.770 27.972 28.738 0.008 0.000 0.894 171 Q HN 0.805 nan 8.270 nan 0.000 0.432 172 Q N -0.106 119.706 119.800 0.020 0.000 2.376 172 Q HA -0.175 4.165 4.340 0.000 0.000 0.211 172 Q C 1.524 177.563 176.000 0.065 0.000 0.986 172 Q CA 0.989 56.811 55.803 0.032 0.000 0.886 172 Q CB 0.053 28.793 28.738 0.003 0.000 0.927 172 Q HN 0.423 nan 8.270 nan 0.000 0.457 173 L N -0.930 120.333 121.223 0.067 0.000 2.607 173 L HA 0.097 4.437 4.340 0.000 0.000 0.228 173 L C 0.879 177.843 176.870 0.157 0.000 1.123 173 L CA 0.416 55.322 54.840 0.110 0.000 0.890 173 L CB 1.060 43.165 42.059 0.076 0.000 1.103 173 L HN 0.015 nan 8.230 nan 0.000 0.468 174 V N -2.005 117.976 119.914 0.111 0.000 3.612 174 V HA 0.125 4.245 4.120 0.000 0.000 0.268 174 V C 1.888 178.023 176.094 0.069 0.000 1.365 174 V CA 0.192 62.543 62.300 0.086 0.000 1.044 174 V CB 0.366 32.218 31.823 0.048 0.000 0.820 174 V HN 0.267 nan 8.190 nan 0.000 0.444 175 E N -0.023 120.228 120.200 0.084 0.000 2.268 175 E HA -0.199 4.151 4.350 0.000 0.000 0.195 175 E C 1.853 178.507 176.600 0.089 0.000 0.995 175 E CA 1.415 57.855 56.400 0.067 0.000 0.836 175 E CB 0.016 29.755 29.700 0.066 0.000 0.763 175 E HN 0.786 nan 8.360 nan 0.000 0.491 176 Y N 1.569 121.879 120.300 0.016 0.000 2.201 176 Y HA -0.073 4.478 4.550 0.000 0.000 0.292 176 Y C 2.078 177.980 175.900 0.003 0.000 1.119 176 Y CA 1.548 59.659 58.100 0.019 0.000 1.127 176 Y CB -0.274 38.211 38.460 0.040 0.000 1.019 176 Y HN -0.119 nan 8.280 nan 0.000 0.514 177 E N -0.004 120.117 120.200 -0.131 0.000 2.352 177 E HA -0.299 4.051 4.350 0.000 0.000 0.203 177 E C 1.881 178.339 176.600 -0.237 0.000 1.024 177 E CA 1.611 57.872 56.400 -0.232 0.000 0.842 177 E CB -0.022 29.671 29.700 -0.011 0.000 0.753 177 E HN 0.714 nan 8.360 nan 0.000 0.508 178 Q N -0.395 119.304 119.800 -0.168 0.000 2.019 178 Q HA -0.109 4.231 4.340 0.000 0.000 0.195 178 Q C 2.257 178.155 176.000 -0.169 0.000 0.981 178 Q CA 0.899 56.627 55.803 -0.125 0.000 0.832 178 Q CB -0.125 28.583 28.738 -0.051 0.000 0.902 178 Q HN 0.269 nan 8.270 nan 0.000 0.461 179 Q N 0.698 120.417 119.800 -0.135 0.000 2.028 179 Q HA -0.269 4.071 4.340 0.000 0.000 0.213 179 Q C 2.112 178.011 176.000 -0.168 0.000 1.017 179 Q CA 1.829 57.568 55.803 -0.107 0.000 0.875 179 Q CB -0.174 28.537 28.738 -0.045 0.000 0.962 179 Q HN 0.266 nan 8.270 nan 0.000 0.413 180 E N 0.732 120.731 120.200 -0.334 0.000 2.013 180 E HA -0.255 4.095 4.350 0.000 0.000 0.202 180 E C 1.928 178.385 176.600 -0.238 0.000 1.018 180 E CA 1.417 57.602 56.400 -0.358 0.000 0.834 180 E CB -0.231 29.011 29.700 -0.763 0.000 0.770 180 E HN 0.365 nan 8.360 nan 0.000 0.459 181 Q N -0.441 119.181 119.800 -0.298 0.000 2.585 181 Q HA -0.150 4.190 4.340 0.000 0.000 0.219 181 Q C 1.194 177.015 176.000 -0.299 0.000 0.984 181 Q CA 0.817 56.489 55.803 -0.218 0.000 0.915 181 Q CB 0.061 28.674 28.738 -0.209 0.000 0.967 181 Q HN 0.262 nan 8.270 nan 0.000 0.530 182 A N 0.828 123.476 122.820 -0.287 0.000 2.686 182 A HA -0.009 4.311 4.320 0.000 0.000 0.221 182 A C 1.608 179.025 177.584 -0.278 0.000 2.249 182 A CA 0.535 52.318 52.037 -0.424 0.000 1.005 182 A CB -0.587 18.297 19.000 -0.193 0.000 1.391 182 A HN 0.429 nan 8.150 nan 0.000 0.536 183 R N -1.278 119.201 120.500 -0.035 0.000 2.206 183 R HA -0.314 4.026 4.340 0.000 0.000 0.240 183 R C 1.692 178.124 176.300 0.220 0.000 1.117 183 R CA 2.406 58.584 56.100 0.130 0.000 0.915 183 R CB -1.503 28.896 30.300 0.166 0.000 0.888 183 R HN 0.482 nan 8.270 nan 0.000 0.432 184 Y N 2.084 122.391 120.300 0.011 0.000 2.940 184 Y HA -0.178 4.372 4.550 0.000 0.000 0.313 184 Y C 0.955 176.779 175.900 -0.126 0.000 1.178 184 Y CA 0.907 58.921 58.100 -0.143 0.000 1.441 184 Y CB 0.026 38.340 38.460 -0.244 0.000 0.997 184 Y HN 0.246 nan 8.280 nan 0.000 0.553 185 R N -3.441 117.037 120.500 -0.036 0.000 2.700 185 R HA 0.027 4.367 4.340 0.000 0.000 0.151 185 R C 1.213 177.631 176.300 0.198 0.000 0.918 185 R CA 0.370 56.434 56.100 -0.060 0.000 1.891 185 R CB -0.347 29.849 30.300 -0.173 0.000 1.667 185 R HN 0.439 nan 8.270 nan 0.000 0.523 186 Y N -0.277 120.057 120.300 0.057 0.000 2.509 186 Y HA 0.040 4.590 4.550 0.000 0.000 0.270 186 Y C 2.362 178.299 175.900 0.061 0.000 1.103 186 Y CA 0.204 58.332 58.100 0.046 0.000 1.278 186 Y CB 0.520 39.002 38.460 0.038 0.000 1.087 186 Y HN 0.074 nan 8.280 nan 0.000 0.542 187 C N -0.390 119.070 119.300 0.266 0.000 2.543 187 C HA -0.024 4.436 4.460 0.000 0.000 0.289 187 C C 1.786 176.846 174.990 0.117 0.000 1.368 187 C CA 0.241 59.355 59.018 0.159 0.000 1.778 187 C CB -1.018 26.803 27.740 0.135 0.000 2.155 187 C HN 0.461 nan 8.230 nan 0.000 0.529 188 Y N 1.715 122.031 120.300 0.027 0.000 2.497 188 Y HA 0.312 4.862 4.550 0.000 0.000 0.345 188 Y C 1.462 177.351 175.900 -0.019 0.000 1.204 188 Y CA 0.372 58.466 58.100 -0.010 0.000 1.265 188 Y CB -1.005 37.416 38.460 -0.065 0.000 1.121 188 Y HN 0.445 nan 8.280 nan 0.000 0.493 189 A N 0.566 123.469 122.820 0.139 0.000 2.984 189 A HA 0.566 4.886 4.320 0.000 0.000 0.212 189 A C 1.480 179.093 177.584 0.049 0.000 2.164 189 A CA 0.248 52.341 52.037 0.093 0.000 0.982 189 A CB -0.939 18.132 19.000 0.119 0.000 1.352 189 A HN 0.227 nan 8.150 nan 0.000 0.491 190 A N 0.515 123.355 122.820 0.033 0.000 3.074 190 A HA 0.553 4.873 4.320 0.000 0.000 0.251 190 A C 0.309 177.895 177.584 0.002 0.000 1.695 190 A CA 0.682 52.726 52.037 0.011 0.000 1.343 190 A CB -1.516 17.484 19.000 -0.001 0.000 1.078 190 A HN 1.572 nan 8.150 nan 0.000 0.644 191 S N 0.000 115.701 115.700 0.002 0.000 2.498 191 S HA 0.000 4.470 4.470 0.000 0.000 0.327 191 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 191 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 191 S HN 0.000 nan 8.310 nan 0.000 0.517