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 1tk6_1_B DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 0.001 0.000 0.836 7 A CB 0.000 19.001 19.000 0.001 0.000 0.831 8 R N 0.136 120.636 120.500 -0.000 0.000 2.073 8 R HA 0.265 4.604 4.340 -0.001 0.000 0.229 8 R C 0.813 177.111 176.300 -0.002 0.000 1.120 8 R CA 1.794 57.893 56.100 -0.001 0.000 0.967 8 R CB 0.100 30.399 30.300 -0.002 0.000 0.862 8 R HN 1.105 nan 8.270 nan 0.000 0.436 9 A N -0.678 122.142 122.820 -0.001 0.000 2.572 9 A HA 0.488 4.808 4.320 -0.001 0.000 0.295 9 A C -1.042 176.543 177.584 0.000 0.000 1.072 9 A CA -0.510 51.526 52.037 -0.002 0.000 0.691 9 A CB 2.037 21.034 19.000 -0.005 0.000 1.291 9 A HN -0.004 nan 8.150 nan 0.000 0.404 10 T N 1.442 115.996 114.554 0.000 0.000 2.824 10 T HA 0.599 4.948 4.350 -0.001 0.000 0.280 10 T C 0.449 175.153 174.700 0.007 0.000 0.995 10 T CA 0.462 62.565 62.100 0.004 0.000 1.009 10 T CB 1.060 69.929 68.868 0.003 0.000 0.955 10 T HN 1.510 nan 8.240 nan 0.000 0.452 11 A N 2.243 125.072 122.820 0.015 0.000 2.566 11 A HA 0.476 4.796 4.320 -0.001 0.000 0.245 11 A C 1.609 179.208 177.584 0.025 0.000 1.056 11 A CA 0.687 52.740 52.037 0.026 0.000 0.757 11 A CB -0.896 18.129 19.000 0.042 0.000 0.979 11 A HN 1.567 nan 8.150 nan 0.000 0.508 12 G N 1.870 110.682 108.800 0.021 0.000 2.284 12 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.230 12 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.230 12 G C 0.087 174.987 174.900 0.000 0.000 1.021 12 G CA 0.363 45.473 45.100 0.016 0.000 0.619 12 G HN 0.909 nan 8.290 nan 0.000 0.510 13 E N 0.132 120.330 120.200 -0.003 0.000 2.366 13 E HA 0.523 4.873 4.350 -0.001 0.000 0.266 13 E C -0.396 176.194 176.600 -0.017 0.000 1.051 13 E CA -0.242 56.153 56.400 -0.008 0.000 0.884 13 E CB 2.179 31.875 29.700 -0.007 0.000 1.006 13 E HN 0.215 nan 8.360 nan 0.000 0.417 14 V N 2.355 122.258 119.914 -0.018 0.000 2.525 14 V HA 0.063 4.183 4.120 -0.001 0.000 0.299 14 V C 0.526 176.608 176.094 -0.020 0.000 1.034 14 V CA -0.562 61.724 62.300 -0.024 0.000 0.863 14 V CB 1.327 33.132 31.823 -0.030 0.000 0.999 14 V HN 0.886 nan 8.190 nan 0.000 0.423 15 E N 3.692 123.880 120.200 -0.019 0.000 2.481 15 E HA 0.435 4.785 4.350 -0.001 0.000 0.198 15 E C 0.866 177.456 176.600 -0.017 0.000 1.027 15 E CA 0.447 56.837 56.400 -0.016 0.000 0.900 15 E CB 0.991 30.683 29.700 -0.014 0.000 0.993 15 E HN 1.055 nan 8.360 nan 0.000 0.482 16 G N 1.148 109.936 108.800 -0.021 0.000 2.750 16 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.228 16 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.228 16 G C -0.524 174.364 174.900 -0.019 0.000 1.367 16 G CA -0.078 45.010 45.100 -0.021 0.000 0.871 16 G HN 0.419 nan 8.290 nan 0.000 0.560 17 S N -0.973 114.716 115.700 -0.018 0.000 2.571 17 S HA 0.599 5.069 4.470 -0.001 0.000 0.284 17 S C 0.442 175.034 174.600 -0.013 0.000 1.128 17 S CA 0.335 58.525 58.200 -0.016 0.000 0.970 17 S CB 1.767 64.956 63.200 -0.017 0.000 1.039 17 S HN 0.528 nan 8.310 nan 0.000 0.485 18 D N 3.371 123.764 120.400 -0.011 0.000 2.213 18 D HA 0.118 4.758 4.640 -0.001 0.000 0.205 18 D C 2.133 178.428 176.300 -0.009 0.000 0.961 18 D CA 1.266 55.261 54.000 -0.010 0.000 0.853 18 D CB -0.331 40.464 40.800 -0.008 0.000 0.967 18 D HN 0.621 nan 8.370 nan 0.000 0.496 19 A N 0.942 123.757 122.820 -0.010 0.000 1.883 19 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 19 A C 2.053 179.631 177.584 -0.010 0.000 1.186 19 A CA 1.053 53.084 52.037 -0.009 0.000 0.624 19 A CB -0.710 18.284 19.000 -0.010 0.000 0.822 19 A HN 0.257 nan 8.150 nan 0.000 0.444 20 L N -1.400 119.816 121.223 -0.011 0.000 2.629 20 L HA 0.130 4.470 4.340 -0.001 0.000 0.230 20 L C 0.142 177.005 176.870 -0.011 0.000 1.151 20 L CA -0.410 54.423 54.840 -0.012 0.000 0.924 20 L CB -0.126 41.924 42.059 -0.015 0.000 1.137 20 L HN 0.256 nan 8.230 nan 0.000 0.457 21 R N 0.696 121.190 120.500 -0.010 0.000 3.251 21 R HA -0.194 4.146 4.340 -0.001 0.000 0.249 21 R C -0.352 175.940 176.300 -0.013 0.000 0.949 21 R CA 0.717 56.812 56.100 -0.009 0.000 0.645 21 R CB -1.693 28.603 30.300 -0.006 0.000 1.065 21 R HN 0.328 nan 8.270 nan 0.000 0.452 22 M N 1.807 121.397 119.600 -0.016 0.000 2.093 22 M HA 0.182 4.661 4.480 -0.001 0.000 0.297 22 M C -0.256 176.032 176.300 -0.020 0.000 0.938 22 M CA -0.617 54.670 55.300 -0.021 0.000 0.920 22 M CB 1.103 33.687 32.600 -0.026 0.000 1.517 22 M HN 0.166 nan 8.290 nan 0.000 0.427 23 D N 3.239 123.628 120.400 -0.018 0.000 2.378 23 D HA 0.088 4.728 4.640 -0.001 0.000 0.238 23 D C 0.653 176.941 176.300 -0.020 0.000 1.180 23 D CA 0.167 54.157 54.000 -0.017 0.000 0.895 23 D CB 0.897 41.688 40.800 -0.015 0.000 1.192 23 D HN 0.702 nan 8.370 nan 0.000 0.438 24 A N 1.347 124.156 122.820 -0.018 0.000 1.972 24 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 24 A C 1.857 179.429 177.584 -0.021 0.000 1.169 24 A CA 1.738 53.764 52.037 -0.019 0.000 0.635 24 A CB -0.557 18.434 19.000 -0.016 0.000 0.810 24 A HN 0.804 nan 8.150 nan 0.000 0.446 25 D N -0.302 120.087 120.400 -0.018 0.000 2.108 25 D HA -0.214 4.425 4.640 -0.001 0.000 0.190 25 D C 2.160 178.446 176.300 -0.024 0.000 0.995 25 D CA 1.477 55.466 54.000 -0.019 0.000 0.834 25 D CB -0.233 40.558 40.800 -0.015 0.000 0.967 25 D HN 0.402 nan 8.370 nan 0.000 0.446 26 R N 0.102 120.586 120.500 -0.026 0.000 2.083 26 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 26 R C 2.476 178.752 176.300 -0.039 0.000 1.137 26 R CA 1.264 57.345 56.100 -0.032 0.000 0.951 26 R CB -0.395 29.884 30.300 -0.034 0.000 0.851 26 R HN 0.223 nan 8.270 nan 0.000 0.434 27 A N 0.877 123.675 122.820 -0.037 0.000 1.877 27 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 27 A C 1.992 179.548 177.584 -0.047 0.000 1.186 27 A CA 1.684 53.696 52.037 -0.041 0.000 0.620 27 A CB -0.519 18.460 19.000 -0.036 0.000 0.822 27 A HN 0.413 nan 8.150 nan 0.000 0.443 28 E N -0.294 119.882 120.200 -0.040 0.000 2.130 28 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 28 E C 2.180 178.750 176.600 -0.049 0.000 0.998 28 E CA 1.680 58.055 56.400 -0.041 0.000 0.806 28 E CB -0.162 29.520 29.700 -0.030 0.000 0.738 28 E HN 0.775 nan 8.360 nan 0.000 0.459 29 Q N -0.571 119.200 119.800 -0.047 0.000 2.050 29 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 29 Q C 2.485 178.434 176.000 -0.085 0.000 0.980 29 Q CA 1.682 57.452 55.803 -0.055 0.000 0.840 29 Q CB -0.157 28.556 28.738 -0.042 0.000 0.898 29 Q HN 0.435 nan 8.270 nan 0.000 0.424 30 C N -0.156 119.093 119.300 -0.084 0.000 2.446 30 C HA -0.067 4.393 4.460 -0.001 0.000 0.277 30 C C 2.720 177.637 174.990 -0.122 0.000 1.275 30 C CA 0.226 59.181 59.018 -0.106 0.000 1.727 30 C CB -0.771 26.922 27.740 -0.080 0.000 2.010 30 C HN 0.334 nan 8.230 nan 0.000 0.486 31 V N 1.522 121.377 119.914 -0.098 0.000 2.287 31 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 31 V C 2.152 178.175 176.094 -0.119 0.000 1.053 31 V CA 2.355 64.594 62.300 -0.102 0.000 1.027 31 V CB -0.722 31.052 31.823 -0.083 0.000 0.646 31 V HN 0.475 nan 8.190 nan 0.000 0.447 32 D N 0.321 120.659 120.400 -0.104 0.000 2.123 32 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 32 D C 2.209 178.422 176.300 -0.144 0.000 0.992 32 D CA 1.713 55.658 54.000 -0.092 0.000 0.833 32 D CB -0.393 40.372 40.800 -0.057 0.000 0.954 32 D HN 0.455 nan 8.370 nan 0.000 0.455 33 A N 0.581 123.245 122.820 -0.260 0.000 1.898 33 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 33 A C 2.409 179.760 177.584 -0.388 0.000 1.181 33 A CA 0.876 52.571 52.037 -0.570 0.000 0.620 33 A CB -0.735 17.693 19.000 -0.953 0.000 0.819 33 A HN 0.198 nan 8.150 nan 0.000 0.442 34 L N -0.521 120.559 121.223 -0.239 0.000 2.056 34 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 34 L C 2.361 179.178 176.870 -0.087 0.000 1.078 34 L CA 1.150 55.915 54.840 -0.125 0.000 0.749 34 L CB -0.604 41.391 42.059 -0.106 0.000 0.901 34 L HN 0.353 nan 8.230 nan 0.000 0.433 35 N N 0.233 118.856 118.700 -0.128 0.000 2.223 35 N HA -0.128 4.612 4.740 -0.001 0.000 0.185 35 N C 1.808 177.332 175.510 0.025 0.000 1.016 35 N CA 1.424 54.367 53.050 -0.178 0.000 0.863 35 N CB -0.059 38.175 38.487 -0.421 0.000 0.983 35 N HN 0.304 nan 8.380 nan 0.000 0.429 36 A N 0.746 123.600 122.820 0.058 0.000 1.898 36 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 36 A C 1.839 179.499 177.584 0.127 0.000 1.181 36 A CA 1.496 53.610 52.037 0.128 0.000 0.620 36 A CB -0.388 18.688 19.000 0.127 0.000 0.819 36 A HN 0.130 nan 8.150 nan 0.000 0.442 37 D N -0.405 120.062 120.400 0.113 0.000 2.117 37 D HA -0.125 4.515 4.640 -0.001 0.000 0.197 37 D C 1.855 178.194 176.300 0.066 0.000 0.987 37 D CA 1.252 55.315 54.000 0.106 0.000 0.829 37 D CB -0.425 40.446 40.800 0.119 0.000 0.961 37 D HN 0.342 nan 8.370 nan 0.000 0.460 38 L N 0.869 122.125 121.223 0.055 0.000 2.042 38 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 38 L C 2.037 178.989 176.870 0.137 0.000 1.076 38 L CA 2.011 56.884 54.840 0.056 0.000 0.749 38 L CB -0.778 41.306 42.059 0.041 0.000 0.893 38 L HN -0.013 nan 8.230 nan 0.000 0.432 39 A N -0.615 122.316 122.820 0.185 0.000 1.898 39 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 39 A C 2.103 179.757 177.584 0.117 0.000 1.181 39 A CA 1.599 53.743 52.037 0.179 0.000 0.620 39 A CB -0.772 18.325 19.000 0.162 0.000 0.819 39 A HN 0.591 nan 8.150 nan 0.000 0.442 40 N N 0.226 118.977 118.700 0.085 0.000 2.104 40 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 40 N C 1.627 177.155 175.510 0.030 0.000 1.024 40 N CA 1.692 54.770 53.050 0.046 0.000 0.853 40 N CB -0.487 38.023 38.487 0.037 0.000 1.008 40 N HN 0.255 nan 8.380 nan 0.000 0.424 41 V N -0.194 119.733 119.914 0.021 0.000 2.667 41 V HA -0.146 3.974 4.120 -0.001 0.000 0.252 41 V C 1.670 177.775 176.094 0.019 0.000 1.065 41 V CA 1.060 63.338 62.300 -0.038 0.000 1.083 41 V CB -0.565 31.201 31.823 -0.094 0.000 0.692 41 V HN 0.331 nan 8.190 nan 0.000 0.468 42 Y N -0.206 120.121 120.300 0.045 0.000 2.420 42 Y HA -0.105 4.445 4.550 -0.000 0.000 0.292 42 Y C 2.456 178.447 175.900 0.153 0.000 1.119 42 Y CA 0.988 59.155 58.100 0.113 0.000 1.229 42 Y CB 0.436 38.936 38.460 0.067 0.000 1.026 42 Y HN 0.216 nan 8.280 nan 0.000 0.554 43 V N -0.556 119.484 119.914 0.210 0.000 2.427 43 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 43 V C 2.029 178.171 176.094 0.080 0.000 1.051 43 V CA 1.725 64.086 62.300 0.102 0.000 1.048 43 V CB -0.746 31.091 31.823 0.023 0.000 0.666 43 V HN 0.399 nan 8.190 nan 0.000 0.456 44 L N 0.204 121.446 121.223 0.033 0.000 2.013 44 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 44 L C 2.448 179.300 176.870 -0.030 0.000 1.073 44 L CA 2.959 57.755 54.840 -0.073 0.000 0.753 44 L CB -1.320 40.621 42.059 -0.197 0.000 0.890 44 L HN 0.611 nan 8.230 nan 0.000 0.432 45 Y N -0.488 119.787 120.300 -0.041 0.000 2.114 45 Y HA -0.326 4.224 4.550 -0.001 0.000 0.282 45 Y C 2.644 178.500 175.900 -0.072 0.000 1.165 45 Y CA 2.405 60.483 58.100 -0.037 0.000 1.148 45 Y CB -0.535 37.981 38.460 0.094 0.000 0.972 45 Y HN 0.400 nan 8.280 nan 0.000 0.504 46 H N -0.802 118.185 119.070 -0.139 0.000 2.395 46 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 46 H C 2.134 177.221 175.328 -0.402 0.000 1.070 46 H CA 1.529 57.390 56.048 -0.312 0.000 1.356 46 H CB 0.046 29.781 29.762 -0.045 0.000 1.401 46 H HN 0.498 nan 8.280 nan 0.000 0.524 47 Q N 0.951 120.627 119.800 -0.208 0.000 2.123 47 Q HA -0.067 4.273 4.340 -0.001 0.000 0.199 47 Q C 2.311 177.984 176.000 -0.544 0.000 0.966 47 Q CA 0.635 56.217 55.803 -0.369 0.000 0.845 47 Q CB 0.111 28.705 28.738 -0.240 0.000 0.907 47 Q HN 0.375 nan 8.270 nan 0.000 0.439 48 L N 0.373 121.372 121.223 -0.373 0.000 2.083 48 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 48 L C 2.428 179.010 176.870 -0.480 0.000 1.083 48 L CA 0.901 55.562 54.840 -0.299 0.000 0.752 48 L CB -0.442 41.487 42.059 -0.217 0.000 0.899 48 L HN 0.097 nan 8.230 nan 0.000 0.433 49 K N 0.531 120.456 120.400 -0.792 0.000 2.057 49 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 49 K C 2.015 177.769 176.600 -1.410 0.000 1.049 49 K CA 1.195 56.735 56.287 -1.245 0.000 0.931 49 K CB -0.319 31.228 32.500 -1.589 0.000 0.714 49 K HN 0.257 nan 8.250 nan 0.000 0.440 50 K N 0.727 120.555 120.400 -0.953 0.000 2.034 50 K HA -0.219 4.100 4.320 -0.001 0.000 0.214 50 K C 2.013 178.578 176.600 -0.059 0.000 1.051 50 K CA 1.839 57.906 56.287 -0.368 0.000 0.931 50 K CB -0.195 32.153 32.500 -0.254 0.000 0.715 50 K HN 0.381 nan 8.250 nan 0.000 0.446 51 H N -2.264 116.758 119.070 -0.081 0.000 2.389 51 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 51 H C 2.225 177.604 175.328 0.086 0.000 1.081 51 H CA 1.305 57.373 56.048 0.033 0.000 1.345 51 H CB -0.057 29.726 29.762 0.035 0.000 1.393 51 H HN 0.473 nan 8.280 nan 0.000 0.520 52 H N -0.043 119.018 119.070 -0.015 0.000 2.357 52 H HA -0.170 4.386 4.556 -0.001 0.000 0.301 52 H C 1.633 177.114 175.328 0.256 0.000 1.082 52 H CA 1.624 57.674 56.048 0.003 0.000 1.342 52 H CB -0.151 29.435 29.762 -0.293 0.000 1.389 52 H HN 0.330 nan 8.280 nan 0.000 0.511 53 W N 0.736 122.183 121.300 0.246 0.000 2.374 53 W HA -0.037 4.623 4.660 -0.000 0.000 0.288 53 W C 1.320 177.902 176.519 0.105 0.000 1.218 53 W CA 0.708 58.147 57.345 0.158 0.000 1.245 53 W CB -0.527 29.014 29.460 0.135 0.000 1.126 53 W HN 0.402 nan 8.180 nan 0.000 0.545 54 N N -0.527 118.381 118.700 0.346 0.000 2.220 54 N HA -0.015 4.725 4.740 -0.001 0.000 0.195 54 N C 0.419 176.018 175.510 0.150 0.000 1.123 54 N CA 0.085 53.266 53.050 0.217 0.000 0.874 54 N CB 0.854 39.468 38.487 0.212 0.000 0.995 54 N HN -0.188 nan 8.380 nan 0.000 0.498 55 V N 1.734 121.765 119.914 0.197 0.000 2.763 55 V HA 0.018 4.137 4.120 -0.001 0.000 0.306 55 V C -0.093 176.091 176.094 0.149 0.000 1.059 55 V CA 0.484 62.888 62.300 0.173 0.000 1.138 55 V CB 0.535 32.480 31.823 0.203 0.000 0.940 55 V HN 0.159 nan 8.190 nan 0.000 0.489 56 E N 3.729 123.981 120.200 0.086 0.000 2.429 56 E HA 0.752 5.101 4.350 -0.001 0.000 0.276 56 E C -0.084 176.554 176.600 0.062 0.000 0.953 56 E CA -0.300 56.077 56.400 -0.038 0.000 0.787 56 E CB 2.117 31.756 29.700 -0.103 0.000 1.307 56 E HN 1.246 nan 8.360 nan 0.000 0.458 57 G N 0.048 108.870 108.800 0.037 0.000 2.447 57 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.220 57 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.220 57 G C 0.386 175.388 174.900 0.170 0.000 1.261 57 G CA -0.140 45.007 45.100 0.078 0.000 1.000 57 G HN 0.640 nan 8.290 nan 0.000 0.515 58 A N -0.895 121.991 122.820 0.110 0.000 2.015 58 A HA 0.295 4.615 4.320 -0.001 0.000 0.219 58 A C 1.684 179.328 177.584 0.101 0.000 1.163 58 A CA 2.415 54.512 52.037 0.100 0.000 0.646 58 A CB -0.272 18.763 19.000 0.059 0.000 0.806 58 A HN 0.769 nan 8.150 nan 0.000 0.448 59 E N -0.986 119.268 120.200 0.091 0.000 2.499 59 E HA 0.194 4.544 4.350 -0.001 0.000 0.199 59 E C 0.879 177.484 176.600 0.007 0.000 1.016 59 E CA -0.196 56.230 56.400 0.043 0.000 0.933 59 E CB -0.212 29.503 29.700 0.024 0.000 1.050 59 E HN 0.773 nan 8.360 nan 0.000 0.462 60 F N 0.309 120.260 119.950 0.001 0.000 2.234 60 F HA 0.011 4.537 4.527 -0.000 0.000 0.299 60 F C 1.973 177.796 175.800 0.039 0.000 1.087 60 F CA 0.925 58.927 58.000 0.003 0.000 1.340 60 F CB 0.094 39.083 39.000 -0.018 0.000 1.031 60 F HN -0.083 nan 8.300 nan 0.000 0.500 61 R N 0.526 120.159 120.500 -1.445 0.000 2.073 61 R HA -0.143 4.197 4.340 -0.001 0.000 0.229 61 R C 1.967 178.053 176.300 -0.356 0.000 1.120 61 R CA 1.752 57.132 56.100 -1.200 0.000 0.967 61 R CB -0.674 29.132 30.300 -0.822 0.000 0.862 61 R HN 0.459 nan 8.270 nan 0.000 0.436 62 D N 0.174 120.452 120.400 -0.204 0.000 2.117 62 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 62 D C 1.945 178.298 176.300 0.089 0.000 0.987 62 D CA 1.118 55.121 54.000 0.005 0.000 0.829 62 D CB 0.018 40.858 40.800 0.066 0.000 0.961 62 D HN 0.221 nan 8.370 nan 0.000 0.460 63 L N -0.794 120.429 121.223 -0.001 0.000 2.109 63 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 63 L C 2.342 179.305 176.870 0.156 0.000 1.086 63 L CA 1.131 55.981 54.840 0.017 0.000 0.760 63 L CB -0.475 41.514 42.059 -0.117 0.000 0.910 63 L HN 0.240 nan 8.230 nan 0.000 0.437 64 H N -0.017 119.049 119.070 -0.007 0.000 2.352 64 H HA -0.180 4.376 4.556 -0.001 0.000 0.299 64 H C 2.139 177.550 175.328 0.137 0.000 1.097 64 H CA 1.780 57.832 56.048 0.007 0.000 1.311 64 H CB 0.045 29.749 29.762 -0.097 0.000 1.377 64 H HN 0.173 nan 8.280 nan 0.000 0.504 65 L N -0.980 120.306 121.223 0.105 0.000 2.072 65 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 65 L C 2.219 179.156 176.870 0.112 0.000 1.079 65 L CA 1.167 56.059 54.840 0.087 0.000 0.752 65 L CB -0.433 41.696 42.059 0.116 0.000 0.906 65 L HN 0.322 nan 8.230 nan 0.000 0.436 66 F N 0.404 120.411 119.950 0.095 0.000 2.146 66 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 66 F C 2.041 177.897 175.800 0.093 0.000 1.096 66 F CA 1.458 59.535 58.000 0.129 0.000 1.275 66 F CB -0.157 38.995 39.000 0.255 0.000 1.008 66 F HN -0.123 nan 8.300 nan 0.000 0.480 67 L N 0.032 121.213 121.223 -0.070 0.000 2.156 67 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 67 L C 2.804 179.520 176.870 -0.256 0.000 1.095 67 L CA 1.131 55.875 54.840 -0.161 0.000 0.770 67 L CB -1.382 40.742 42.059 0.109 0.000 0.914 67 L HN 0.336 nan 8.230 nan 0.000 0.439 68 G N -0.240 108.457 108.800 -0.172 0.000 2.421 68 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 68 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 68 G C 1.406 176.126 174.900 -0.300 0.000 1.171 68 G CA 0.557 45.383 45.100 -0.457 0.000 0.775 68 G HN 0.397 nan 8.290 nan 0.000 0.543 69 E N 0.664 120.729 120.200 -0.226 0.000 2.051 69 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 69 E C 2.917 179.362 176.600 -0.258 0.000 0.991 69 E CA 0.892 57.169 56.400 -0.205 0.000 0.799 69 E CB -0.239 29.363 29.700 -0.163 0.000 0.748 69 E HN 0.395 nan 8.360 nan 0.000 0.449 70 A N 1.508 124.070 122.820 -0.429 0.000 1.940 70 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 70 A C 2.404 179.896 177.584 -0.153 0.000 1.176 70 A CA 1.743 53.585 52.037 -0.325 0.000 0.631 70 A CB -0.710 18.024 19.000 -0.443 0.000 0.814 70 A HN 0.299 nan 8.150 nan 0.000 0.446 71 A N -0.545 122.155 122.820 -0.201 0.000 1.902 71 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 71 A C 1.996 179.609 177.584 0.049 0.000 1.181 71 A CA 1.793 53.757 52.037 -0.122 0.000 0.623 71 A CB -0.551 18.238 19.000 -0.352 0.000 0.818 71 A HN 0.638 nan 8.150 nan 0.000 0.443 72 E N -1.016 119.158 120.200 -0.043 0.000 2.085 72 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 72 E C 1.985 178.559 176.600 -0.042 0.000 0.994 72 E CA 1.632 58.019 56.400 -0.022 0.000 0.801 72 E CB -0.087 29.582 29.700 -0.052 0.000 0.743 72 E HN 0.602 nan 8.360 nan 0.000 0.453 73 T N 0.231 114.752 114.554 -0.055 0.000 2.821 73 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 73 T C 1.812 176.482 174.700 -0.050 0.000 1.046 73 T CA 1.010 63.080 62.100 -0.050 0.000 1.139 73 T CB -0.189 68.653 68.868 -0.043 0.000 0.871 73 T HN 0.275 nan 8.240 nan 0.000 0.454 74 A N 1.499 124.303 122.820 -0.027 0.000 1.908 74 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 74 A C 2.260 179.728 177.584 -0.193 0.000 1.181 74 A CA 1.615 53.614 52.037 -0.063 0.000 0.627 74 A CB -0.543 18.453 19.000 -0.006 0.000 0.818 74 A HN 0.476 nan 8.150 nan 0.000 0.445 75 E N -0.195 119.884 120.200 -0.202 0.000 2.110 75 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 75 E C 1.937 178.340 176.600 -0.327 0.000 0.988 75 E CA 1.402 57.530 56.400 -0.452 0.000 0.804 75 E CB -0.104 29.362 29.700 -0.390 0.000 0.745 75 E HN 0.783 nan 8.360 nan 0.000 0.458 76 E N -0.109 119.980 120.200 -0.185 0.000 2.072 76 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 76 E C 2.249 178.768 176.600 -0.135 0.000 0.985 76 E CA 1.105 57.425 56.400 -0.134 0.000 0.801 76 E CB 0.063 29.714 29.700 -0.082 0.000 0.750 76 E HN 0.089 nan 8.360 nan 0.000 0.452 77 V N 1.709 121.542 119.914 -0.135 0.000 2.255 77 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 77 V C 2.418 178.412 176.094 -0.167 0.000 1.051 77 V CA 1.966 64.197 62.300 -0.116 0.000 1.018 77 V CB -0.855 30.917 31.823 -0.084 0.000 0.641 77 V HN 0.337 nan 8.190 nan 0.000 0.445 78 A N 0.053 122.698 122.820 -0.291 0.000 1.892 78 A HA -0.365 3.955 4.320 -0.001 0.000 0.218 78 A C 2.043 179.482 177.584 -0.242 0.000 1.188 78 A CA 2.550 54.355 52.037 -0.386 0.000 0.631 78 A CB -0.871 17.583 19.000 -0.911 0.000 0.822 78 A HN 0.636 nan 8.150 nan 0.000 0.447 79 D N -0.880 119.386 120.400 -0.224 0.000 2.104 79 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 79 D C 1.957 178.212 176.300 -0.074 0.000 0.994 79 D CA 1.550 55.483 54.000 -0.111 0.000 0.830 79 D CB -0.066 40.678 40.800 -0.094 0.000 0.959 79 D HN 0.413 nan 8.370 nan 0.000 0.452 80 E N -0.350 119.806 120.200 -0.074 0.000 2.110 80 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 80 E C 2.260 178.835 176.600 -0.041 0.000 0.988 80 E CA 0.470 56.843 56.400 -0.045 0.000 0.804 80 E CB -0.228 29.452 29.700 -0.033 0.000 0.745 80 E HN 0.326 nan 8.360 nan 0.000 0.458 81 L N 0.785 121.976 121.223 -0.054 0.000 2.017 81 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 81 L C 2.414 179.256 176.870 -0.047 0.000 1.073 81 L CA 1.940 56.752 54.840 -0.047 0.000 0.745 81 L CB -1.297 40.733 42.059 -0.048 0.000 0.894 81 L HN 0.037 nan 8.230 nan 0.000 0.432 82 A N -1.062 121.733 122.820 -0.042 0.000 1.897 82 A HA -0.169 4.151 4.320 -0.001 0.000 0.215 82 A C 2.260 179.826 177.584 -0.030 0.000 1.181 82 A CA 1.291 53.311 52.037 -0.029 0.000 0.620 82 A CB -0.465 18.536 19.000 0.002 0.000 0.821 82 A HN 0.461 nan 8.150 nan 0.000 0.443 83 E N -0.880 119.305 120.200 -0.026 0.000 2.085 83 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 83 E C 2.297 178.881 176.600 -0.026 0.000 0.994 83 E CA 1.364 57.751 56.400 -0.023 0.000 0.801 83 E CB -0.097 29.591 29.700 -0.020 0.000 0.743 83 E HN 0.440 nan 8.360 nan 0.000 0.453 84 R N 0.603 121.086 120.500 -0.029 0.000 2.090 84 R HA -0.078 4.261 4.340 -0.001 0.000 0.228 84 R C 2.087 178.363 176.300 -0.040 0.000 1.110 84 R CA 0.783 56.865 56.100 -0.030 0.000 0.973 84 R CB -0.558 29.727 30.300 -0.026 0.000 0.869 84 R HN 0.003 nan 8.270 nan 0.000 0.440 85 V N 0.831 120.714 119.914 -0.051 0.000 2.332 85 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 85 V C 2.461 178.524 176.094 -0.052 0.000 1.055 85 V CA 2.098 64.360 62.300 -0.064 0.000 1.038 85 V CB -0.527 31.243 31.823 -0.088 0.000 0.651 85 V HN 0.452 nan 8.190 nan 0.000 0.450 86 Q N -0.502 119.273 119.800 -0.042 0.000 2.119 86 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 86 Q C 2.323 178.307 176.000 -0.028 0.000 0.972 86 Q CA 1.795 57.579 55.803 -0.032 0.000 0.847 86 Q CB -0.228 28.496 28.738 -0.023 0.000 0.903 86 Q HN 0.634 nan 8.270 nan 0.000 0.433 87 A N 0.663 123.467 122.820 -0.026 0.000 1.933 87 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 87 A C 1.946 179.515 177.584 -0.025 0.000 1.175 87 A CA 0.852 52.876 52.037 -0.023 0.000 0.628 87 A CB -0.547 18.441 19.000 -0.021 0.000 0.814 87 A HN 0.392 nan 8.150 nan 0.000 0.444 88 L N -0.832 120.373 121.223 -0.031 0.000 2.650 88 L HA 0.154 4.494 4.340 -0.001 0.000 0.235 88 L C 1.516 178.366 176.870 -0.032 0.000 1.149 88 L CA 0.486 55.306 54.840 -0.033 0.000 0.887 88 L CB -0.465 41.570 42.059 -0.041 0.000 1.021 88 L HN 0.602 nan 8.230 nan 0.000 0.441 89 G N -0.295 108.487 108.800 -0.029 0.000 2.132 89 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.234 89 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.234 89 G C 0.370 175.252 174.900 -0.030 0.000 0.989 89 G CA -0.154 44.930 45.100 -0.026 0.000 0.676 89 G HN 0.532 nan 8.290 nan 0.000 0.522 90 G N -1.656 107.121 108.800 -0.039 0.000 2.705 90 G HA2 0.725 4.685 3.960 -0.001 0.000 0.299 90 G HA3 0.725 4.685 3.960 -0.001 0.000 0.299 90 G C -0.667 174.205 174.900 -0.047 0.000 1.315 90 G CA -0.235 44.837 45.100 -0.047 0.000 1.045 90 G HN 0.937 nan 8.290 nan 0.000 0.517 91 V N 2.541 122.421 119.914 -0.056 0.000 2.376 91 V HA 0.362 4.482 4.120 -0.001 0.000 0.287 91 V C -1.964 174.077 176.094 -0.088 0.000 1.015 91 V CA -1.280 60.992 62.300 -0.046 0.000 0.834 91 V CB 1.715 33.527 31.823 -0.020 0.000 1.001 91 V HN 0.640 nan 8.190 nan 0.000 0.428 92 P HA 0.162 nan 4.420 nan 0.000 0.271 92 P C -0.605 176.671 177.300 -0.040 0.000 1.218 92 P CA -0.256 62.774 63.100 -0.118 0.000 0.780 92 P CB 0.551 32.224 31.700 -0.044 0.000 0.901 93 H N 1.397 120.478 119.070 0.018 0.000 2.886 93 H HA 0.204 4.760 4.556 -0.000 0.000 0.329 93 H C 1.060 176.397 175.328 0.014 0.000 1.044 93 H CA 0.233 56.288 56.048 0.012 0.000 1.456 93 H CB 0.662 30.435 29.762 0.017 0.000 1.464 93 H HN 0.540 nan 8.280 nan 0.000 0.573 94 A N 3.171 126.062 122.820 0.118 0.000 1.964 94 A HA 0.077 4.396 4.320 -0.001 0.000 0.198 94 A C 1.065 178.635 177.584 -0.023 0.000 1.599 94 A CA 0.445 52.506 52.037 0.040 0.000 0.968 94 A CB -0.213 18.805 19.000 0.030 0.000 1.029 94 A HN 0.617 nan 8.150 nan 0.000 0.508 95 S N 0.297 115.984 115.700 -0.022 0.000 2.603 95 S HA 0.365 4.835 4.470 -0.001 0.000 0.268 95 S C -1.704 172.841 174.600 -0.091 0.000 1.317 95 S CA -0.650 57.518 58.200 -0.053 0.000 1.012 95 S CB 0.989 64.167 63.200 -0.036 0.000 0.926 95 S HN 0.095 nan 8.310 nan 0.000 0.539 96 P HA -0.141 nan 4.420 nan 0.000 0.216 96 P C 1.551 178.772 177.300 -0.131 0.000 1.153 96 P CA 1.390 64.389 63.100 -0.167 0.000 0.848 96 P CB -0.105 31.502 31.700 -0.154 0.000 0.787 97 E N -0.333 119.814 120.200 -0.089 0.000 2.150 97 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 97 E C 1.321 177.869 176.600 -0.086 0.000 0.985 97 E CA 1.614 57.969 56.400 -0.076 0.000 0.814 97 E CB -1.028 28.640 29.700 -0.053 0.000 0.752 97 E HN 0.108 nan 8.360 nan 0.000 0.466 98 T N 2.055 116.555 114.554 -0.090 0.000 2.746 98 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 98 T C 2.028 176.629 174.700 -0.165 0.000 1.039 98 T CA 1.427 63.451 62.100 -0.127 0.000 1.142 98 T CB -0.233 68.580 68.868 -0.093 0.000 0.866 98 T HN 0.137 nan 8.240 nan 0.000 0.444 99 L N 0.660 121.816 121.223 -0.111 0.000 2.012 99 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 99 L C 2.912 179.737 176.870 -0.075 0.000 1.073 99 L CA 1.568 56.365 54.840 -0.071 0.000 0.748 99 L CB -0.512 41.510 42.059 -0.061 0.000 0.891 99 L HN 0.292 nan 8.230 nan 0.000 0.431 100 Q N -0.343 119.403 119.800 -0.090 0.000 2.123 100 Q HA -0.161 4.179 4.340 -0.001 0.000 0.199 100 Q C 2.262 178.224 176.000 -0.064 0.000 0.966 100 Q CA 1.337 57.098 55.803 -0.069 0.000 0.845 100 Q CB -0.009 28.685 28.738 -0.073 0.000 0.907 100 Q HN 0.502 nan 8.270 nan 0.000 0.439 101 A N 0.734 123.503 122.820 -0.085 0.000 1.902 101 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 101 A C 1.799 179.328 177.584 -0.092 0.000 1.181 101 A CA 1.475 53.462 52.037 -0.082 0.000 0.623 101 A CB -0.328 18.620 19.000 -0.088 0.000 0.818 101 A HN 0.338 nan 8.150 nan 0.000 0.443 102 E N -0.040 120.074 120.200 -0.143 0.000 2.371 102 E HA 0.208 4.558 4.350 -0.001 0.000 0.194 102 E C 0.920 177.494 176.600 -0.044 0.000 1.012 102 E CA 0.590 56.903 56.400 -0.145 0.000 0.860 102 E CB -0.390 29.093 29.700 -0.362 0.000 0.811 102 E HN 0.547 nan 8.360 nan 0.000 0.502 103 A N 1.301 124.104 122.820 -0.028 0.000 2.407 103 A HA 0.177 4.497 4.320 -0.001 0.000 0.248 103 A C 1.288 178.876 177.584 0.007 0.000 1.082 103 A CA 0.337 52.379 52.037 0.008 0.000 0.785 103 A CB 0.389 19.394 19.000 0.008 0.000 1.020 103 A HN 0.145 nan 8.150 nan 0.000 0.489 104 S N 0.651 116.362 115.700 0.019 0.000 2.517 104 S HA 0.188 4.658 4.470 -0.001 0.000 0.214 104 S C 0.656 175.263 174.600 0.011 0.000 0.991 104 S CA 0.429 58.639 58.200 0.015 0.000 0.906 104 S CB -1.138 62.077 63.200 0.024 0.000 0.789 104 S HN 1.378 nan 8.310 nan 0.000 0.513 105 V N 0.367 120.287 119.914 0.010 0.000 2.953 105 V HA 0.467 4.586 4.120 -0.001 0.000 0.304 105 V C -0.513 175.583 176.094 0.004 0.000 1.073 105 V CA -1.052 61.252 62.300 0.007 0.000 1.064 105 V CB 0.393 32.217 31.823 0.001 0.000 1.047 105 V HN 0.103 nan 8.190 nan 0.000 0.478 106 D N 1.810 122.213 120.400 0.005 0.000 2.256 106 D HA 0.482 5.122 4.640 -0.001 0.000 0.250 106 D C -0.102 176.202 176.300 0.006 0.000 1.093 106 D CA 0.076 54.079 54.000 0.005 0.000 0.882 106 D CB 1.911 42.714 40.800 0.004 0.000 1.185 106 D HN 0.819 nan 8.370 nan 0.000 0.437 107 V N -0.103 119.816 119.914 0.007 0.000 2.628 107 V HA 0.406 4.526 4.120 -0.001 0.000 0.306 107 V C -0.083 176.028 176.094 0.028 0.000 1.045 107 V CA -0.792 61.516 62.300 0.012 0.000 0.905 107 V CB 1.966 33.791 31.823 0.004 0.000 0.997 107 V HN 0.395 nan 8.190 nan 0.000 0.436 108 E N 2.739 122.969 120.200 0.049 0.000 2.404 108 E HA 0.216 4.566 4.350 -0.001 0.000 0.261 108 E C -0.309 176.359 176.600 0.113 0.000 1.074 108 E CA 0.286 56.739 56.400 0.090 0.000 0.917 108 E CB 0.681 30.490 29.700 0.181 0.000 0.965 108 E HN 0.994 nan 8.360 nan 0.000 0.433 109 D N 1.074 121.564 120.400 0.150 0.000 2.380 109 D HA -0.054 4.585 4.640 -0.001 0.000 0.254 109 D C 0.541 176.941 176.300 0.165 0.000 1.288 109 D CA -0.322 53.762 54.000 0.141 0.000 1.008 109 D CB 0.503 41.390 40.800 0.145 0.000 1.099 109 D HN 0.231 nan 8.370 nan 0.000 0.537 110 E N -0.708 119.560 120.200 0.112 0.000 2.481 110 E HA -0.001 4.349 4.350 -0.001 0.000 0.195 110 E C -0.320 176.314 176.600 0.058 0.000 1.047 110 E CA 0.300 56.753 56.400 0.088 0.000 0.867 110 E CB -0.234 29.502 29.700 0.061 0.000 0.858 110 E HN 0.414 nan 8.360 nan 0.000 0.513 111 D N 0.108 120.522 120.400 0.024 0.000 2.358 111 D HA 0.094 4.734 4.640 -0.001 0.000 0.244 111 D C -0.021 176.137 176.300 -0.236 0.000 1.163 111 D CA -0.194 53.712 54.000 -0.157 0.000 0.945 111 D CB 1.471 42.080 40.800 -0.317 0.000 1.152 111 D HN -0.270 nan 8.370 nan 0.000 0.451 112 V N 1.953 121.685 119.914 -0.304 0.000 2.394 112 V HA 0.235 4.355 4.120 -0.001 0.000 0.282 112 V C -0.489 175.359 176.094 -0.410 0.000 1.031 112 V CA -0.516 61.686 62.300 -0.164 0.000 0.881 112 V CB 0.233 32.029 31.823 -0.044 0.000 0.982 112 V HN 0.360 nan 8.190 nan 0.000 0.451 113 Y N 1.844 122.181 120.300 0.063 0.000 2.568 113 Y HA 0.455 5.005 4.550 -0.001 0.000 0.327 113 Y C 0.648 176.548 175.900 0.001 0.000 1.163 113 Y CA -1.120 56.997 58.100 0.028 0.000 1.219 113 Y CB 0.823 39.298 38.460 0.026 0.000 1.308 113 Y HN 0.816 nan 8.280 nan 0.000 0.503 114 D N -0.091 120.398 120.400 0.149 0.000 2.362 114 D HA -0.076 4.564 4.640 -0.001 0.000 0.238 114 D C 0.887 177.204 176.300 0.029 0.000 1.212 114 D CA -0.180 53.860 54.000 0.067 0.000 0.902 114 D CB 0.675 41.506 40.800 0.051 0.000 1.180 114 D HN 0.478 nan 8.370 nan 0.000 0.445 115 I N 0.481 121.050 120.570 -0.002 0.000 2.226 115 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 115 I C 2.268 178.347 176.117 -0.062 0.000 1.100 115 I CA 1.409 62.681 61.300 -0.048 0.000 1.374 115 I CB -0.252 37.729 38.000 -0.033 0.000 1.057 115 I HN 0.406 nan 8.210 nan 0.000 0.413 116 R N -0.675 119.809 120.500 -0.027 0.000 2.081 116 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 116 R C 2.161 178.445 176.300 -0.025 0.000 1.131 116 R CA 1.995 58.083 56.100 -0.020 0.000 0.960 116 R CB -0.756 29.542 30.300 -0.003 0.000 0.856 116 R HN 0.386 nan 8.270 nan 0.000 0.436 117 T N 0.346 114.889 114.554 -0.018 0.000 2.737 117 T HA -0.092 4.257 4.350 -0.001 0.000 0.265 117 T C 2.014 176.672 174.700 -0.070 0.000 1.038 117 T CA 1.570 63.650 62.100 -0.032 0.000 1.144 117 T CB -0.126 68.743 68.868 0.001 0.000 0.866 117 T HN 0.196 nan 8.240 nan 0.000 0.434 118 S N 1.347 116.972 115.700 -0.124 0.000 2.356 118 S HA 0.041 4.511 4.470 -0.001 0.000 0.223 118 S C 2.051 176.491 174.600 -0.267 0.000 1.032 118 S CA 0.871 58.852 58.200 -0.365 0.000 1.005 118 S CB -0.483 62.224 63.200 -0.821 0.000 0.867 118 S HN 0.333 nan 8.310 nan 0.000 0.449 119 L N 0.907 122.035 121.223 -0.158 0.000 2.093 119 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 119 L C 2.757 179.662 176.870 0.058 0.000 1.085 119 L CA 1.191 56.028 54.840 -0.005 0.000 0.755 119 L CB -0.714 41.346 42.059 0.000 0.000 0.904 119 L HN 0.343 nan 8.230 nan 0.000 0.435 120 A N 0.139 122.972 122.820 0.022 0.000 1.930 120 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 120 A C 1.973 179.588 177.584 0.052 0.000 1.175 120 A CA 1.563 53.622 52.037 0.037 0.000 0.627 120 A CB -0.469 18.537 19.000 0.010 0.000 0.815 120 A HN 0.414 nan 8.150 nan 0.000 0.443 121 N N 0.969 119.694 118.700 0.042 0.000 2.104 121 N HA -0.147 4.592 4.740 -0.001 0.000 0.190 121 N C 1.120 176.704 175.510 0.123 0.000 1.024 121 N CA 1.691 54.783 53.050 0.069 0.000 0.853 121 N CB -0.493 38.042 38.487 0.079 0.000 1.008 121 N HN 0.459 nan 8.380 nan 0.000 0.424 122 D N 0.583 121.095 120.400 0.187 0.000 2.117 122 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 122 D C 1.969 178.440 176.300 0.285 0.000 0.987 122 D CA 0.534 54.675 54.000 0.234 0.000 0.829 122 D CB -0.282 40.723 40.800 0.342 0.000 0.961 122 D HN 0.242 nan 8.370 nan 0.000 0.460 123 M N 0.615 120.370 119.600 0.258 0.000 2.082 123 M HA -0.222 4.258 4.480 -0.001 0.000 0.258 123 M C 2.073 178.487 176.300 0.190 0.000 1.069 123 M CA 1.796 57.238 55.300 0.236 0.000 1.102 123 M CB 0.025 32.705 32.600 0.133 0.000 1.336 123 M HN 0.026 nan 8.290 nan 0.000 0.404 124 A N 0.428 123.323 122.820 0.124 0.000 1.908 124 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 124 A C 1.935 179.567 177.584 0.081 0.000 1.181 124 A CA 1.777 53.865 52.037 0.085 0.000 0.627 124 A CB -1.015 18.017 19.000 0.054 0.000 0.818 124 A HN 0.603 nan 8.150 nan 0.000 0.445 125 I N -2.155 118.456 120.570 0.069 0.000 2.142 125 I HA -0.309 3.861 4.170 -0.001 0.000 0.240 125 I C 2.437 178.568 176.117 0.024 0.000 1.078 125 I CA 1.735 63.041 61.300 0.011 0.000 1.343 125 I CB -0.623 37.343 38.000 -0.058 0.000 1.046 125 I HN 0.405 nan 8.210 nan 0.000 0.405 126 Y N 1.102 121.431 120.300 0.049 0.000 2.114 126 Y HA -0.259 4.291 4.550 -0.001 0.000 0.282 126 Y C 2.683 178.603 175.900 0.033 0.000 1.165 126 Y CA 1.668 59.796 58.100 0.046 0.000 1.148 126 Y CB -0.890 37.609 38.460 0.065 0.000 0.972 126 Y HN 0.172 nan 8.280 nan 0.000 0.504 127 G N -0.512 108.402 108.800 0.190 0.000 2.418 127 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 127 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 127 G C 1.182 176.122 174.900 0.067 0.000 1.158 127 G CA 1.320 46.486 45.100 0.110 0.000 0.771 127 G HN 0.288 nan 8.290 nan 0.000 0.545 128 D N 0.656 121.089 120.400 0.054 0.000 2.117 128 D HA -0.071 4.569 4.640 -0.001 0.000 0.197 128 D C 2.514 178.822 176.300 0.013 0.000 0.987 128 D CA 0.461 54.476 54.000 0.025 0.000 0.829 128 D CB -0.206 40.606 40.800 0.020 0.000 0.961 128 D HN 0.363 nan 8.370 nan 0.000 0.460 129 I N 0.434 121.020 120.570 0.026 0.000 2.286 129 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 129 I C 2.288 178.416 176.117 0.018 0.000 1.115 129 I CA 0.621 61.932 61.300 0.018 0.000 1.392 129 I CB -0.107 37.902 38.000 0.016 0.000 1.065 129 I HN -0.033 nan 8.210 nan 0.000 0.418 130 I N 0.617 121.217 120.570 0.049 0.000 2.226 130 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 130 I C 2.490 178.602 176.117 -0.009 0.000 1.100 130 I CA 1.517 62.839 61.300 0.037 0.000 1.374 130 I CB -0.243 37.794 38.000 0.062 0.000 1.057 130 I HN 0.214 nan 8.210 nan 0.000 0.413 131 E N 0.574 120.763 120.200 -0.018 0.000 2.072 131 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 131 E C 2.347 178.879 176.600 -0.113 0.000 0.985 131 E CA 1.175 57.547 56.400 -0.045 0.000 0.801 131 E CB -0.156 29.527 29.700 -0.029 0.000 0.750 131 E HN 0.506 nan 8.360 nan 0.000 0.452 132 A N 0.854 123.584 122.820 -0.149 0.000 1.877 132 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 132 A C 2.377 179.656 177.584 -0.507 0.000 1.186 132 A CA 1.961 53.790 52.037 -0.347 0.000 0.620 132 A CB -0.908 17.947 19.000 -0.242 0.000 0.822 132 A HN 0.183 nan 8.150 nan 0.000 0.443 133 T N -0.424 114.004 114.554 -0.211 0.000 2.788 133 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 133 T C 2.035 176.697 174.700 -0.064 0.000 1.044 133 T CA 1.537 63.588 62.100 -0.081 0.000 1.139 133 T CB -0.229 68.638 68.868 -0.002 0.000 0.867 133 T HN 0.509 nan 8.240 nan 0.000 0.454 134 R N 0.774 121.229 120.500 -0.074 0.000 2.081 134 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 134 R C 2.581 178.855 176.300 -0.043 0.000 1.131 134 R CA 1.415 57.490 56.100 -0.042 0.000 0.960 134 R CB -0.155 30.124 30.300 -0.035 0.000 0.856 134 R HN 0.501 nan 8.270 nan 0.000 0.436 135 E N -0.531 119.606 120.200 -0.105 0.000 2.047 135 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 135 E C 1.811 178.433 176.600 0.037 0.000 0.987 135 E CA 1.296 57.654 56.400 -0.070 0.000 0.799 135 E CB -0.022 29.585 29.700 -0.155 0.000 0.752 135 E HN 0.569 nan 8.360 nan 0.000 0.449 136 H N -0.828 118.245 119.070 0.004 0.000 2.421 136 H HA -0.094 4.461 4.556 -0.001 0.000 0.298 136 H C 2.491 177.819 175.328 -0.001 0.000 1.087 136 H CA 1.301 57.349 56.048 0.000 0.000 1.330 136 H CB -0.047 29.715 29.762 -0.001 0.000 1.388 136 H HN 0.257 nan 8.280 nan 0.000 0.526 137 T N -0.747 113.878 114.554 0.119 0.000 2.821 137 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 137 T C 1.746 176.480 174.700 0.057 0.000 1.046 137 T CA 1.361 63.504 62.100 0.071 0.000 1.139 137 T CB -0.051 68.844 68.868 0.044 0.000 0.871 137 T HN 0.427 nan 8.240 nan 0.000 0.454 138 E N 0.644 120.875 120.200 0.052 0.000 2.072 138 E HA 0.013 4.362 4.350 -0.001 0.000 0.191 138 E C 2.081 178.703 176.600 0.038 0.000 0.985 138 E CA 1.000 57.424 56.400 0.041 0.000 0.801 138 E CB -0.290 29.430 29.700 0.033 0.000 0.750 138 E HN 0.359 nan 8.360 nan 0.000 0.452 139 L N 1.220 122.475 121.223 0.054 0.000 1.989 139 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 139 L C 2.251 179.122 176.870 0.002 0.000 1.071 139 L CA 2.242 57.104 54.840 0.036 0.000 0.749 139 L CB -0.762 41.332 42.059 0.059 0.000 0.890 139 L HN 0.066 nan 8.230 nan 0.000 0.431 140 A N -0.847 121.974 122.820 0.002 0.000 1.892 140 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 140 A C 2.211 179.748 177.584 -0.079 0.000 1.188 140 A CA 2.041 54.056 52.037 -0.036 0.000 0.631 140 A CB -0.783 18.208 19.000 -0.015 0.000 0.822 140 A HN 0.622 nan 8.150 nan 0.000 0.447 141 E N -0.301 119.878 120.200 -0.034 0.000 2.110 141 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 141 E C 1.737 178.301 176.600 -0.060 0.000 0.988 141 E CA 1.375 57.750 56.400 -0.041 0.000 0.804 141 E CB -0.377 29.375 29.700 0.086 0.000 0.745 141 E HN 0.784 nan 8.360 nan 0.000 0.458 142 N N 0.201 118.886 118.700 -0.025 0.000 2.354 142 N HA -0.038 4.702 4.740 -0.001 0.000 0.179 142 N C 1.522 177.009 175.510 -0.039 0.000 1.021 142 N CA 0.167 53.208 53.050 -0.015 0.000 0.887 142 N CB 0.094 38.582 38.487 0.002 0.000 0.974 142 N HN 0.048 nan 8.380 nan 0.000 0.437 143 L N -0.286 120.899 121.223 -0.064 0.000 2.599 143 L HA 0.206 4.546 4.340 -0.001 0.000 0.230 143 L C 1.278 178.072 176.870 -0.128 0.000 1.141 143 L CA 0.023 54.818 54.840 -0.076 0.000 0.877 143 L CB -0.284 41.735 42.059 -0.067 0.000 1.009 143 L HN 0.157 nan 8.230 nan 0.000 0.447 144 G N 0.184 108.852 108.800 -0.219 0.000 2.155 144 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 144 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 144 G C 0.138 174.741 174.900 -0.495 0.000 0.983 144 G CA 0.401 45.272 45.100 -0.382 0.000 0.676 144 G HN 0.417 nan 8.290 nan 0.000 0.528 145 D N 0.101 120.283 120.400 -0.363 0.000 2.517 145 D HA 0.303 4.942 4.640 -0.001 0.000 0.220 145 D C 1.482 177.645 176.300 -0.228 0.000 1.158 145 D CA -0.561 53.301 54.000 -0.230 0.000 0.992 145 D CB -0.137 40.592 40.800 -0.118 0.000 1.058 145 D HN 0.420 nan 8.370 nan 0.000 0.516 146 H N 1.684 120.762 119.070 0.013 0.000 2.470 146 H HA 0.042 4.598 4.556 -0.000 0.000 0.289 146 H C 1.733 177.086 175.328 0.041 0.000 1.033 146 H CA 1.039 57.103 56.048 0.028 0.000 1.331 146 H CB 0.244 30.016 29.762 0.017 0.000 1.414 146 H HN 0.488 nan 8.280 nan 0.000 0.545 147 A N 0.517 123.392 122.820 0.092 0.000 1.930 147 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 147 A C 2.553 180.178 177.584 0.069 0.000 1.175 147 A CA 1.903 53.970 52.037 0.050 0.000 0.627 147 A CB -0.714 18.290 19.000 0.007 0.000 0.815 147 A HN 0.325 nan 8.150 nan 0.000 0.443 148 T N 0.183 114.759 114.554 0.038 0.000 2.737 148 T HA 0.031 4.381 4.350 -0.001 0.000 0.265 148 T C 2.289 177.025 174.700 0.061 0.000 1.038 148 T CA 1.515 63.634 62.100 0.031 0.000 1.144 148 T CB -0.477 68.387 68.868 -0.006 0.000 0.866 148 T HN 0.580 nan 8.240 nan 0.000 0.434 149 A N 1.064 123.924 122.820 0.067 0.000 1.883 149 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 149 A C 2.000 179.651 177.584 0.113 0.000 1.186 149 A CA 2.427 54.515 52.037 0.084 0.000 0.624 149 A CB -1.075 17.981 19.000 0.095 0.000 0.822 149 A HN 0.749 nan 8.150 nan 0.000 0.444 150 H N -1.225 117.873 119.070 0.047 0.000 2.353 150 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 150 H C 2.038 177.378 175.328 0.020 0.000 1.090 150 H CA 1.999 58.067 56.048 0.035 0.000 1.327 150 H CB -0.162 29.623 29.762 0.038 0.000 1.383 150 H HN 0.423 nan 8.280 nan 0.000 0.508 151 M N 0.137 119.867 119.600 0.218 0.000 2.117 151 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 151 M C 1.891 178.210 176.300 0.031 0.000 1.065 151 M CA 1.561 56.934 55.300 0.122 0.000 1.114 151 M CB -0.183 32.474 32.600 0.095 0.000 1.361 151 M HN 0.457 nan 8.290 nan 0.000 0.408 152 L N -0.102 121.140 121.223 0.032 0.000 2.079 152 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 152 L C 2.590 179.454 176.870 -0.009 0.000 1.081 152 L CA 1.487 56.340 54.840 0.021 0.000 0.752 152 L CB -0.571 41.515 42.059 0.045 0.000 0.896 152 L HN 0.344 nan 8.230 nan 0.000 0.433 153 R N -0.608 119.868 120.500 -0.041 0.000 2.115 153 R HA -0.091 4.249 4.340 -0.001 0.000 0.226 153 R C 2.191 178.430 176.300 -0.101 0.000 1.100 153 R CA 0.705 56.761 56.100 -0.074 0.000 0.980 153 R CB -0.105 30.131 30.300 -0.107 0.000 0.875 153 R HN 0.357 nan 8.270 nan 0.000 0.445 154 E N -0.173 119.944 120.200 -0.138 0.000 2.110 154 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 154 E C 2.008 178.577 176.600 -0.053 0.000 0.988 154 E CA 1.421 57.754 56.400 -0.112 0.000 0.804 154 E CB -0.083 29.558 29.700 -0.100 0.000 0.745 154 E HN 0.490 nan 8.360 nan 0.000 0.458 155 G N 1.263 110.043 108.800 -0.033 0.000 2.408 155 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.215 155 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.215 155 G C 1.591 176.487 174.900 -0.007 0.000 1.156 155 G CA 0.166 45.255 45.100 -0.018 0.000 0.793 155 G HN 0.151 nan 8.290 nan 0.000 0.535 156 L N 0.921 122.138 121.223 -0.009 0.000 2.043 156 L HA 0.008 4.347 4.340 -0.001 0.000 0.212 156 L C 2.494 179.360 176.870 -0.006 0.000 1.075 156 L CA 1.530 56.370 54.840 -0.000 0.000 0.752 156 L CB -0.448 41.607 42.059 -0.008 0.000 0.891 156 L HN 0.270 nan 8.230 nan 0.000 0.432 157 I N -1.272 119.282 120.570 -0.026 0.000 2.394 157 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 157 I C 2.176 178.273 176.117 -0.033 0.000 1.136 157 I CA 0.874 62.153 61.300 -0.035 0.000 1.425 157 I CB -0.072 37.898 38.000 -0.050 0.000 1.079 157 I HN 0.283 nan 8.210 nan 0.000 0.425 158 E N 0.383 120.567 120.200 -0.025 0.000 2.047 158 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 158 E C 2.103 178.699 176.600 -0.007 0.000 0.987 158 E CA 1.043 57.428 56.400 -0.025 0.000 0.799 158 E CB -0.386 29.302 29.700 -0.021 0.000 0.752 158 E HN 0.300 nan 8.360 nan 0.000 0.449 159 L N 1.561 122.807 121.223 0.039 0.000 2.056 159 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 159 L C 2.087 178.970 176.870 0.022 0.000 1.078 159 L CA 1.544 56.457 54.840 0.122 0.000 0.749 159 L CB -0.830 41.332 42.059 0.173 0.000 0.901 159 L HN 0.161 nan 8.230 nan 0.000 0.433 160 E N -0.746 119.459 120.200 0.008 0.000 2.085 160 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 160 E C 1.735 178.318 176.600 -0.028 0.000 0.994 160 E CA 1.390 57.782 56.400 -0.013 0.000 0.801 160 E CB -0.097 29.596 29.700 -0.011 0.000 0.743 160 E HN 0.465 nan 8.360 nan 0.000 0.453 161 D N 0.930 121.304 120.400 -0.042 0.000 2.117 161 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 161 D C 1.462 177.733 176.300 -0.048 0.000 0.987 161 D CA 1.162 55.142 54.000 -0.033 0.000 0.829 161 D CB -0.026 40.718 40.800 -0.092 0.000 0.961 161 D HN 0.015 nan 8.370 nan 0.000 0.460 162 D N -0.289 120.031 120.400 -0.134 0.000 2.149 162 D HA -0.040 4.600 4.640 -0.001 0.000 0.201 162 D C 1.991 178.162 176.300 -0.216 0.000 0.972 162 D CA 1.252 55.201 54.000 -0.085 0.000 0.835 162 D CB -0.517 40.205 40.800 -0.130 0.000 0.966 162 D HN 0.287 nan 8.370 nan 0.000 0.476 163 A N 0.877 123.389 122.820 -0.515 0.000 1.908 163 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 163 A C 2.098 179.614 177.584 -0.114 0.000 1.181 163 A CA 1.795 53.565 52.037 -0.446 0.000 0.627 163 A CB -0.937 17.908 19.000 -0.258 0.000 0.818 163 A HN 0.408 nan 8.150 nan 0.000 0.445 164 H N -1.089 117.918 119.070 -0.106 0.000 2.395 164 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 164 H C 1.874 177.105 175.328 -0.162 0.000 1.070 164 H CA 1.699 57.676 56.048 -0.118 0.000 1.356 164 H CB -0.451 29.236 29.762 -0.126 0.000 1.401 164 H HN 0.718 nan 8.280 nan 0.000 0.524 165 H N 0.347 119.242 119.070 -0.292 0.000 2.319 165 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 165 H C 2.621 177.723 175.328 -0.377 0.000 1.092 165 H CA 1.565 57.361 56.048 -0.419 0.000 1.302 165 H CB 0.281 29.828 29.762 -0.358 0.000 1.373 165 H HN 0.351 nan 8.280 nan 0.000 0.497 166 I N 0.709 121.254 120.570 -0.041 0.000 2.226 166 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 166 I C 2.689 178.820 176.117 0.023 0.000 1.100 166 I CA 1.167 62.515 61.300 0.079 0.000 1.374 166 I CB -0.281 37.804 38.000 0.142 0.000 1.057 166 I HN 0.309 nan 8.210 nan 0.000 0.413 167 E N 0.598 120.764 120.200 -0.057 0.000 2.097 167 E HA -0.288 4.062 4.350 -0.001 0.000 0.196 167 E C 2.143 178.724 176.600 -0.031 0.000 1.000 167 E CA 1.570 57.942 56.400 -0.046 0.000 0.804 167 E CB -0.101 29.546 29.700 -0.088 0.000 0.740 167 E HN 0.587 nan 8.360 nan 0.000 0.454 168 H N -1.784 117.065 119.070 -0.369 0.000 2.395 168 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 168 H C 1.768 176.929 175.328 -0.278 0.000 1.070 168 H CA 1.016 56.831 56.048 -0.389 0.000 1.356 168 H CB 0.120 29.528 29.762 -0.589 0.000 1.401 168 H HN 0.272 nan 8.280 nan 0.000 0.524 169 Y N 0.802 121.032 120.300 -0.117 0.000 2.256 169 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 169 Y C 2.255 178.105 175.900 -0.085 0.000 1.155 169 Y CA 0.996 59.024 58.100 -0.120 0.000 1.203 169 Y CB -0.189 38.188 38.460 -0.139 0.000 0.980 169 Y HN 0.151 nan 8.280 nan 0.000 0.530 170 L N -0.800 120.475 121.223 0.087 0.000 2.567 170 L HA 0.037 4.377 4.340 -0.001 0.000 0.225 170 L C 0.871 177.739 176.870 -0.003 0.000 1.119 170 L CA -0.030 54.833 54.840 0.039 0.000 0.871 170 L CB -0.118 41.961 42.059 0.034 0.000 1.036 170 L HN -0.021 nan 8.230 nan 0.000 0.459 171 E N 1.423 121.597 120.200 -0.042 0.000 2.392 171 E HA -0.026 4.323 4.350 -0.001 0.000 0.259 171 E C -0.206 176.356 176.600 -0.063 0.000 1.108 171 E CA -0.016 56.339 56.400 -0.076 0.000 0.916 171 E CB 0.790 30.391 29.700 -0.166 0.000 0.989 171 E HN 0.125 nan 8.360 nan 0.000 0.432 172 D N 1.395 121.759 120.400 -0.059 0.000 2.845 172 D HA 0.128 4.768 4.640 -0.001 0.000 0.235 172 D C -0.553 175.715 176.300 -0.053 0.000 1.158 172 D CA -0.191 53.782 54.000 -0.044 0.000 0.990 172 D CB -0.046 40.734 40.800 -0.033 0.000 1.094 172 D HN 0.042 nan 8.370 nan 0.000 0.486 173 D N -0.522 119.841 120.400 -0.062 0.000 2.570 173 D HA 0.655 5.294 4.640 -0.001 0.000 0.244 173 D C -1.407 174.865 176.300 -0.047 0.000 1.178 173 D CA -0.432 53.532 54.000 -0.061 0.000 0.881 173 D CB 2.394 43.141 40.800 -0.088 0.000 1.453 173 D HN 0.099 nan 8.370 nan 0.000 0.447 174 T N 0.744 115.275 114.554 -0.037 0.000 2.831 174 T HA 0.225 4.574 4.350 -0.001 0.000 0.333 174 T C 0.266 174.953 174.700 -0.021 0.000 1.684 174 T CA -0.508 61.578 62.100 -0.024 0.000 1.049 174 T CB 0.495 69.356 68.868 -0.012 0.000 1.518 174 T HN 0.266 nan 8.240 nan 0.000 0.491 175 L N 2.198 123.412 121.223 -0.015 0.000 2.395 175 L HA 0.243 4.582 4.340 -0.001 0.000 0.218 175 L C 0.910 177.776 176.870 -0.007 0.000 1.130 175 L CA 0.296 55.129 54.840 -0.012 0.000 0.826 175 L CB 0.145 42.199 42.059 -0.008 0.000 0.941 175 L HN 0.441 nan 8.230 nan 0.000 0.451 176 V N 0.388 120.299 119.914 -0.004 0.000 2.740 176 V HA 0.072 4.191 4.120 -0.001 0.000 0.303 176 V C 0.585 176.677 176.094 -0.003 0.000 1.054 176 V CA 0.002 62.301 62.300 -0.001 0.000 1.106 176 V CB 0.937 32.761 31.823 0.003 0.000 0.957 176 V HN 0.368 nan 8.190 nan 0.000 0.486 177 T N 1.157 115.710 114.554 -0.002 0.000 2.924 177 T HA 0.396 4.745 4.350 -0.001 0.000 0.291 177 T C 0.461 175.160 174.700 -0.001 0.000 1.045 177 T CA -0.666 61.432 62.100 -0.003 0.000 1.015 177 T CB 1.871 70.737 68.868 -0.003 0.000 1.103 177 T HN 0.421 nan 8.240 nan 0.000 0.496 178 Q N 1.231 121.030 119.800 -0.002 0.000 2.135 178 Q HA 0.015 4.355 4.340 -0.001 0.000 0.204 178 Q C 2.323 178.323 176.000 -0.000 0.000 0.981 178 Q CA 2.386 58.188 55.803 -0.001 0.000 0.856 178 Q CB -1.008 27.729 28.738 -0.002 0.000 0.902 178 Q HN 1.005 nan 8.270 nan 0.000 0.425 179 G N -0.318 108.481 108.800 -0.001 0.000 2.442 179 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.219 179 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.219 179 G C 1.375 176.276 174.900 0.001 0.000 1.141 179 G CA 0.853 45.952 45.100 -0.000 0.000 0.763 179 G HN 0.496 nan 8.290 nan 0.000 0.554 180 A N -0.350 122.471 122.820 0.001 0.000 2.066 180 A HA 0.355 4.674 4.320 -0.001 0.000 0.218 180 A C 1.241 178.827 177.584 0.003 0.000 1.157 180 A CA 0.422 52.461 52.037 0.003 0.000 0.670 180 A CB -0.135 18.866 19.000 0.003 0.000 0.804 180 A HN 0.267 nan 8.150 nan 0.000 0.453 181 L N 0.000 121.225 121.223 0.003 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 181 L CA 0.000 54.842 54.840 0.003 0.000 0.813 181 L CB 0.000 42.061 42.059 0.003 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502