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 1jxp_1_B DATA FIRST_RESID 3 DATA SEQUENCE ITAYSQQTRG LLGCIITSLT GRDKNQVEGE VQVVSTATQS FLATCVNGVC DATA SEQUENCE WTVYHGAGSK TLAGPKGPIT QMYTNVDQDL VGWQAPPGAR SLTPCTCGSS DATA SEQUENCE DLYLVTRHAD VIPVRRRGDS RGSLLSPRPV SYLKGSSGGP LLCPSGHAVG DATA SEQUENCE IFRAAVCTRG VAKAVDFVPV ESMETTM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.084 176.117 -0.054 0.000 1.063 3 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 3 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 4 T N 2.213 116.759 114.554 -0.012 0.000 2.903 4 T HA 0.945 5.295 4.350 0.000 0.000 0.299 4 T C -0.572 174.152 174.700 0.040 0.000 1.093 4 T CA -0.836 61.267 62.100 0.005 0.000 1.002 4 T CB 2.694 71.578 68.868 0.027 0.000 1.127 4 T HN 0.698 nan 8.240 nan 0.000 0.488 5 A N 1.392 124.240 122.820 0.048 0.000 2.469 5 A HA 0.950 5.270 4.320 0.000 0.000 0.299 5 A C -1.699 175.961 177.584 0.126 0.000 1.098 5 A CA -1.193 50.860 52.037 0.027 0.000 0.737 5 A CB 1.362 20.336 19.000 -0.042 0.000 1.312 5 A HN 1.362 nan 8.150 nan 0.000 0.414 6 Y N -0.541 119.750 120.300 -0.014 0.000 2.479 6 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 6 Y C -0.030 175.865 175.900 -0.009 0.000 1.055 6 Y CA -0.629 57.466 58.100 -0.008 0.000 1.023 6 Y CB 0.835 39.291 38.460 -0.006 0.000 1.287 6 Y HN 0.868 nan 8.280 nan 0.000 0.447 7 S N 2.725 118.488 115.700 0.104 0.000 2.632 7 S HA 0.577 5.047 4.470 0.000 0.000 0.267 7 S C -0.619 174.035 174.600 0.090 0.000 1.276 7 S CA -0.576 57.639 58.200 0.026 0.000 0.998 7 S CB 1.769 64.990 63.200 0.034 0.000 0.953 7 S HN 0.900 nan 8.310 nan 0.000 0.547 8 Q N 0.476 120.292 119.800 0.026 0.000 2.280 8 Q HA 0.232 4.572 4.340 0.000 0.000 0.259 8 Q C -1.666 174.340 176.000 0.010 0.000 0.964 8 Q CA -0.269 55.564 55.803 0.050 0.000 0.844 8 Q CB 1.823 30.592 28.738 0.052 0.000 1.334 8 Q HN 0.876 nan 8.270 nan 0.000 0.423 9 Q N 1.581 121.391 119.800 0.016 0.000 2.267 9 Q HA 0.250 4.591 4.340 0.000 0.000 0.255 9 Q C 0.304 176.300 176.000 -0.007 0.000 0.923 9 Q CA 0.383 56.185 55.803 -0.001 0.000 0.925 9 Q CB 1.050 29.792 28.738 0.007 0.000 1.195 9 Q HN 0.827 nan 8.270 nan 0.000 0.417 10 T N 0.831 115.372 114.554 -0.022 0.000 3.001 10 T HA 0.351 4.701 4.350 0.000 0.000 0.251 10 T C 0.408 175.091 174.700 -0.028 0.000 1.040 10 T CA -0.186 61.899 62.100 -0.025 0.000 0.985 10 T CB 0.471 69.317 68.868 -0.037 0.000 1.011 10 T HN 0.505 nan 8.240 nan 0.000 0.509 11 R N -0.277 120.205 120.500 -0.029 0.000 2.626 11 R HA 0.619 4.959 4.340 0.000 0.000 0.274 11 R C -0.069 176.218 176.300 -0.022 0.000 1.031 11 R CA -0.767 55.316 56.100 -0.029 0.000 0.898 11 R CB 2.090 32.366 30.300 -0.040 0.000 1.222 11 R HN 0.269 nan 8.270 nan 0.000 0.455 12 G N 0.765 109.555 108.800 -0.017 0.000 2.641 12 G HA2 0.248 4.208 3.960 0.000 0.000 0.239 12 G HA3 0.248 4.208 3.960 0.000 0.000 0.239 12 G C 0.393 175.286 174.900 -0.012 0.000 1.402 12 G CA -0.483 44.611 45.100 -0.011 0.000 1.046 12 G HN 0.391 nan 8.290 nan 0.000 0.565 13 L N -0.415 120.805 121.223 -0.006 0.000 1.988 13 L HA 0.087 4.428 4.340 0.000 0.000 0.207 13 L C 2.632 179.497 176.870 -0.008 0.000 1.071 13 L CA 1.461 56.298 54.840 -0.005 0.000 0.744 13 L CB -0.750 41.309 42.059 -0.000 0.000 0.893 13 L HN 0.452 nan 8.230 nan 0.000 0.433 14 L N -0.559 120.659 121.223 -0.008 0.000 2.043 14 L HA -0.224 4.116 4.340 0.000 0.000 0.212 14 L C 2.330 179.192 176.870 -0.014 0.000 1.075 14 L CA 1.926 56.760 54.840 -0.009 0.000 0.752 14 L CB -1.233 40.821 42.059 -0.008 0.000 0.891 14 L HN 0.566 nan 8.230 nan 0.000 0.432 15 G N -0.767 108.023 108.800 -0.017 0.000 2.480 15 G HA2 -0.384 3.576 3.960 0.000 0.000 0.216 15 G HA3 -0.384 3.576 3.960 0.000 0.000 0.216 15 G C 1.881 176.763 174.900 -0.030 0.000 1.200 15 G CA 0.911 45.997 45.100 -0.024 0.000 0.782 15 G HN 0.595 nan 8.290 nan 0.000 0.554 16 C N 1.504 120.786 119.300 -0.031 0.000 2.413 16 C HA -0.032 4.428 4.460 0.000 0.000 0.276 16 C C 3.049 178.022 174.990 -0.029 0.000 1.248 16 C CA 1.187 60.182 59.018 -0.037 0.000 1.742 16 C CB -1.272 26.447 27.740 -0.036 0.000 2.017 16 C HN 0.555 nan 8.230 nan 0.000 0.481 17 I N -0.018 120.540 120.570 -0.019 0.000 2.226 17 I HA -0.083 4.087 4.170 0.000 0.000 0.245 17 I C 2.461 178.569 176.117 -0.015 0.000 1.100 17 I CA 2.142 63.435 61.300 -0.013 0.000 1.374 17 I CB -0.743 37.253 38.000 -0.007 0.000 1.057 17 I HN 0.303 nan 8.210 nan 0.000 0.413 18 I N 1.425 121.984 120.570 -0.018 0.000 2.233 18 I HA -0.191 3.980 4.170 0.000 0.000 0.243 18 I C 2.508 178.610 176.117 -0.025 0.000 1.093 18 I CA 1.700 62.989 61.300 -0.018 0.000 1.380 18 I CB -0.641 37.348 38.000 -0.018 0.000 1.067 18 I HN 0.249 nan 8.210 nan 0.000 0.413 19 T N -0.440 114.094 114.554 -0.033 0.000 2.977 19 T HA -0.148 4.202 4.350 0.000 0.000 0.271 19 T C 1.961 176.632 174.700 -0.049 0.000 1.105 19 T CA 1.576 63.650 62.100 -0.044 0.000 1.116 19 T CB -0.130 68.705 68.868 -0.055 0.000 0.878 19 T HN 0.284 nan 8.240 nan 0.000 0.509 20 S N -0.212 115.465 115.700 -0.039 0.000 2.470 20 S HA 0.238 4.708 4.470 0.000 0.000 0.222 20 S C 1.772 176.360 174.600 -0.021 0.000 1.024 20 S CA -0.201 57.978 58.200 -0.034 0.000 0.931 20 S CB -0.182 63.003 63.200 -0.025 0.000 0.791 20 S HN 0.399 nan 8.310 nan 0.000 0.513 21 L N 1.510 122.723 121.223 -0.017 0.000 1.973 21 L HA -0.079 4.261 4.340 0.000 0.000 0.208 21 L C 2.922 179.784 176.870 -0.013 0.000 1.073 21 L CA 2.211 57.045 54.840 -0.011 0.000 0.746 21 L CB -1.098 40.956 42.059 -0.009 0.000 0.891 21 L HN 0.567 nan 8.230 nan 0.000 0.433 22 T N -3.142 111.401 114.554 -0.018 0.000 2.821 22 T HA -0.044 4.306 4.350 0.000 0.000 0.267 22 T C 1.404 176.089 174.700 -0.026 0.000 1.046 22 T CA 1.006 63.094 62.100 -0.020 0.000 1.139 22 T CB -0.393 68.462 68.868 -0.022 0.000 0.871 22 T HN 0.636 nan 8.240 nan 0.000 0.454 23 G N 1.219 109.997 108.800 -0.037 0.000 2.137 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 23 G C 0.077 174.941 174.900 -0.059 0.000 1.002 23 G CA 0.078 45.147 45.100 -0.052 0.000 0.702 23 G HN 0.778 nan 8.290 nan 0.000 0.515 24 R N 0.525 120.994 120.500 -0.052 0.000 2.272 24 R HA 0.434 4.774 4.340 0.000 0.000 0.323 24 R C -1.439 174.827 176.300 -0.056 0.000 1.002 24 R CA -0.634 55.436 56.100 -0.050 0.000 0.900 24 R CB 0.621 30.899 30.300 -0.036 0.000 1.151 24 R HN 0.115 nan 8.270 nan 0.000 0.507 25 D N 2.895 123.254 120.400 -0.068 0.000 2.461 25 D HA 0.128 4.768 4.640 0.000 0.000 0.240 25 D C -0.287 175.977 176.300 -0.060 0.000 1.094 25 D CA -0.371 53.587 54.000 -0.070 0.000 0.868 25 D CB 1.125 41.868 40.800 -0.095 0.000 1.062 25 D HN 0.314 nan 8.370 nan 0.000 0.530 26 K N 2.459 122.831 120.400 -0.048 0.000 2.684 26 K HA 0.198 4.518 4.320 0.000 0.000 0.215 26 K C 0.103 176.680 176.600 -0.038 0.000 1.073 26 K CA -0.283 55.980 56.287 -0.040 0.000 1.197 26 K CB 0.176 32.657 32.500 -0.031 0.000 0.955 26 K HN 0.330 nan 8.250 nan 0.000 0.473 27 N N 2.134 120.807 118.700 -0.046 0.000 2.479 27 N HA 0.018 4.758 4.740 0.000 0.000 0.285 27 N C -0.601 174.883 175.510 -0.043 0.000 1.075 27 N CA -0.180 52.845 53.050 -0.043 0.000 0.967 27 N CB 1.201 39.659 38.487 -0.049 0.000 1.137 27 N HN 0.178 nan 8.380 nan 0.000 0.472 28 Q N 2.945 122.725 119.800 -0.034 0.000 2.293 28 Q HA 0.131 4.471 4.340 0.000 0.000 0.263 28 Q C -0.791 175.187 176.000 -0.036 0.000 1.002 28 Q CA -0.373 55.411 55.803 -0.032 0.000 0.910 28 Q CB 0.808 29.532 28.738 -0.023 0.000 1.185 28 Q HN 0.304 nan 8.270 nan 0.000 0.401 29 V N 4.766 124.656 119.914 -0.040 0.000 2.637 29 V HA 0.152 4.272 4.120 0.000 0.000 0.296 29 V C 0.058 176.132 176.094 -0.034 0.000 1.046 29 V CA 0.361 62.635 62.300 -0.043 0.000 1.066 29 V CB 1.120 32.915 31.823 -0.046 0.000 0.968 29 V HN 0.852 nan 8.190 nan 0.000 0.483 30 E N 1.763 121.940 120.200 -0.038 0.000 2.393 30 E HA 0.649 4.999 4.350 0.000 0.000 0.273 30 E C 0.026 176.597 176.600 -0.049 0.000 0.918 30 E CA -0.234 56.145 56.400 -0.034 0.000 0.773 30 E CB 2.204 31.887 29.700 -0.028 0.000 1.275 30 E HN 1.085 nan 8.360 nan 0.000 0.451 31 G N 1.112 109.881 108.800 -0.051 0.000 2.846 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.660 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.660 31 G C 0.039 174.911 174.900 -0.046 0.000 1.464 31 G CA 0.053 45.111 45.100 -0.071 0.000 0.891 31 G HN 0.609 nan 8.290 nan 0.000 0.552 32 E N -1.359 118.814 120.200 -0.044 0.000 2.318 32 E HA 0.301 4.652 4.350 0.000 0.000 0.193 32 E C 1.215 177.815 176.600 0.000 0.000 0.998 32 E CA 0.802 57.195 56.400 -0.012 0.000 0.859 32 E CB 0.775 30.473 29.700 -0.004 0.000 0.812 32 E HN 0.879 nan 8.360 nan 0.000 0.492 33 V N 1.406 121.304 119.914 -0.026 0.000 2.448 33 V HA 0.263 4.383 4.120 0.000 0.000 0.295 33 V C -1.459 174.613 176.094 -0.037 0.000 1.025 33 V CA -0.757 61.536 62.300 -0.012 0.000 0.859 33 V CB 1.541 33.357 31.823 -0.011 0.000 0.988 33 V HN -0.041 nan 8.190 nan 0.000 0.431 34 Q N 4.636 124.421 119.800 -0.024 0.000 2.256 34 Q HA 0.489 4.829 4.340 0.000 0.000 0.257 34 Q C -0.693 175.257 176.000 -0.084 0.000 0.936 34 Q CA -0.513 55.253 55.803 -0.061 0.000 0.903 34 Q CB 2.115 30.811 28.738 -0.070 0.000 1.263 34 Q HN 0.616 nan 8.270 nan 0.000 0.440 35 V N 3.571 123.418 119.914 -0.111 0.000 2.389 35 V HA 0.242 4.362 4.120 0.000 0.000 0.264 35 V C 0.292 176.266 176.094 -0.200 0.000 1.049 35 V CA -0.417 61.799 62.300 -0.140 0.000 0.932 35 V CB 0.791 32.544 31.823 -0.117 0.000 1.011 35 V HN 0.559 nan 8.190 nan 0.000 0.475 36 V N 2.840 122.560 119.914 -0.323 0.000 2.919 36 V HA 1.000 5.120 4.120 0.000 0.000 0.316 36 V C -0.260 175.468 176.094 -0.610 0.000 1.077 36 V CA -0.431 61.596 62.300 -0.457 0.000 0.977 36 V CB 2.062 33.570 31.823 -0.526 0.000 1.039 36 V HN 0.758 nan 8.190 nan 0.000 0.441 37 S N 1.463 116.906 115.700 -0.428 0.000 2.556 37 S HA 0.865 5.335 4.470 0.000 0.000 0.271 37 S C -0.326 174.223 174.600 -0.085 0.000 1.135 37 S CA 0.171 58.224 58.200 -0.244 0.000 0.858 37 S CB 2.096 65.231 63.200 -0.109 0.000 1.114 37 S HN 1.775 nan 8.310 nan 0.000 0.468 38 T N 0.046 114.657 114.554 0.096 0.000 2.762 38 T HA 0.766 5.116 4.350 0.000 0.000 0.272 38 T C 1.452 176.202 174.700 0.084 0.000 0.982 38 T CA -0.159 62.014 62.100 0.121 0.000 1.013 38 T CB 0.538 69.540 68.868 0.224 0.000 1.309 38 T HN 1.072 nan 8.240 nan 0.000 0.572 39 A N 0.231 123.094 122.820 0.070 0.000 2.070 39 A HA 0.070 4.390 4.320 0.000 0.000 0.220 39 A C 2.246 179.865 177.584 0.058 0.000 1.159 39 A CA 2.253 54.320 52.037 0.050 0.000 0.656 39 A CB -1.528 17.496 19.000 0.040 0.000 0.800 39 A HN 1.046 nan 8.150 nan 0.000 0.453 40 T N -2.996 111.607 114.554 0.080 0.000 3.234 40 T HA 0.207 4.557 4.350 0.000 0.000 0.235 40 T C 1.041 175.804 174.700 0.104 0.000 0.971 40 T CA 0.289 62.434 62.100 0.076 0.000 1.292 40 T CB -0.276 68.629 68.868 0.061 0.000 0.994 40 T HN 0.488 nan 8.240 nan 0.000 0.412 41 Q N 0.860 120.754 119.800 0.157 0.000 2.166 41 Q HA 0.716 5.056 4.340 0.000 0.000 0.226 41 Q C -0.843 175.337 176.000 0.300 0.000 0.989 41 Q CA -0.888 55.045 55.803 0.217 0.000 0.966 41 Q CB 1.238 30.100 28.738 0.207 0.000 1.173 41 Q HN 0.387 nan 8.270 nan 0.000 0.509 42 S N 0.074 115.977 115.700 0.337 0.000 2.720 42 S HA 0.620 5.090 4.470 0.000 0.000 0.278 42 S C -1.537 173.239 174.600 0.294 0.000 1.172 42 S CA -0.673 57.635 58.200 0.179 0.000 1.019 42 S CB 0.209 63.447 63.200 0.064 0.000 1.049 42 S HN 0.526 nan 8.310 nan 0.000 0.483 43 F N 2.972 122.936 119.950 0.023 0.000 3.043 43 F HA 0.786 5.313 4.527 0.000 0.000 0.357 43 F C -0.936 174.882 175.800 0.029 0.000 1.302 43 F CA -1.368 56.652 58.000 0.034 0.000 1.069 43 F CB 0.347 39.363 39.000 0.026 0.000 1.539 43 F HN 0.379 nan 8.300 nan 0.000 0.505 44 L N 0.370 121.701 121.223 0.181 0.000 2.309 44 L HA 0.875 5.215 4.340 0.000 0.000 0.261 44 L C -1.003 175.955 176.870 0.148 0.000 1.021 44 L CA -1.330 53.555 54.840 0.074 0.000 0.823 44 L CB 2.075 44.191 42.059 0.096 0.000 1.366 44 L HN 0.952 nan 8.230 nan 0.000 0.423 45 A N 0.384 123.267 122.820 0.104 0.000 2.486 45 A HA 0.811 5.131 4.320 0.000 0.000 0.300 45 A C -0.998 176.681 177.584 0.158 0.000 1.048 45 A CA -0.394 51.754 52.037 0.185 0.000 0.696 45 A CB 1.896 21.010 19.000 0.191 0.000 1.278 45 A HN 0.565 nan 8.150 nan 0.000 0.405 46 T N 1.129 115.817 114.554 0.224 0.000 2.848 46 T HA 0.458 4.808 4.350 0.000 0.000 0.285 46 T C -0.469 174.383 174.700 0.253 0.000 0.995 46 T CA -0.305 61.911 62.100 0.194 0.000 0.970 46 T CB 0.747 69.723 68.868 0.180 0.000 0.976 46 T HN 0.733 nan 8.240 nan 0.000 0.441 47 C N 3.461 122.863 119.300 0.170 0.000 2.303 47 C HA 0.630 5.090 4.460 0.000 0.000 0.341 47 C C 0.452 175.558 174.990 0.193 0.000 1.244 47 C CA -0.948 58.163 59.018 0.155 0.000 1.765 47 C CB -1.131 26.657 27.740 0.080 0.000 2.379 47 C HN 0.673 nan 8.230 nan 0.000 0.530 48 V N 4.778 124.872 119.914 0.300 0.000 2.407 48 V HA 0.391 4.511 4.120 0.000 0.000 0.291 48 V C -0.298 175.926 176.094 0.218 0.000 1.018 48 V CA -0.313 62.147 62.300 0.265 0.000 0.842 48 V CB 1.157 33.163 31.823 0.306 0.000 0.996 48 V HN 0.941 nan 8.190 nan 0.000 0.426 49 N N 4.396 123.176 118.700 0.134 0.000 2.641 49 N HA -0.189 4.551 4.740 0.000 0.000 0.267 49 N C 1.161 176.719 175.510 0.080 0.000 1.087 49 N CA 1.563 54.671 53.050 0.096 0.000 0.731 49 N CB -0.943 37.599 38.487 0.091 0.000 0.886 49 N HN 1.489 nan 8.380 nan 0.000 0.547 50 G N -2.349 106.489 108.800 0.064 0.000 2.189 50 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 50 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 50 G C 0.090 175.004 174.900 0.022 0.000 0.975 50 G CA 0.700 45.828 45.100 0.046 0.000 0.644 50 G HN 1.339 nan 8.290 nan 0.000 0.537 51 V N 0.038 119.936 119.914 -0.027 0.000 2.588 51 V HA 0.642 4.762 4.120 0.000 0.000 0.304 51 V C 0.356 176.295 176.094 -0.260 0.000 1.042 51 V CA -0.642 61.540 62.300 -0.197 0.000 0.877 51 V CB 1.612 33.200 31.823 -0.392 0.000 0.996 51 V HN 0.587 nan 8.190 nan 0.000 0.425 52 C N 8.270 127.503 119.300 -0.111 0.000 2.492 52 C HA 0.419 4.879 4.460 0.000 0.000 0.362 52 C C -0.019 175.042 174.990 0.118 0.000 1.207 52 C CA -0.638 58.427 59.018 0.077 0.000 1.626 52 C CB -1.672 26.173 27.740 0.175 0.000 2.239 52 C HN 0.875 nan 8.230 nan 0.000 0.547 53 W N 3.158 124.584 121.300 0.210 0.000 2.375 53 W HA 0.576 5.236 4.660 0.000 0.000 0.336 53 W C 0.723 177.354 176.519 0.185 0.000 1.160 53 W CA -0.079 57.361 57.345 0.159 0.000 1.266 53 W CB 1.242 30.762 29.460 0.100 0.000 1.195 53 W HN 0.486 nan 8.180 nan 0.000 0.599 54 T N -0.080 114.768 114.554 0.489 0.000 2.718 54 T HA 0.334 4.684 4.350 0.000 0.000 0.306 54 T C -1.366 173.460 174.700 0.210 0.000 1.485 54 T CA -0.796 61.517 62.100 0.355 0.000 0.997 54 T CB 0.446 69.603 68.868 0.482 0.000 1.504 54 T HN 0.422 nan 8.240 nan 0.000 0.497 55 V N 2.970 122.940 119.914 0.094 0.000 2.530 55 V HA 0.447 4.567 4.120 0.000 0.000 0.282 55 V C 1.163 177.171 176.094 -0.144 0.000 1.048 55 V CA -0.273 61.980 62.300 -0.078 0.000 0.997 55 V CB 0.493 32.130 31.823 -0.310 0.000 0.987 55 V HN 0.932 nan 8.190 nan 0.000 0.477 56 Y N 5.221 125.439 120.300 -0.136 0.000 2.256 56 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 56 Y C 2.500 178.318 175.900 -0.137 0.000 1.155 56 Y CA 2.404 60.440 58.100 -0.108 0.000 1.203 56 Y CB -0.448 37.984 38.460 -0.046 0.000 0.980 56 Y HN 0.940 nan 8.280 nan 0.000 0.530 57 H N -2.320 116.542 119.070 -0.347 0.000 2.387 57 H HA -0.051 4.505 4.556 0.000 0.000 0.299 57 H C 2.236 177.271 175.328 -0.489 0.000 1.090 57 H CA 1.321 57.111 56.048 -0.429 0.000 1.332 57 H CB -0.963 28.649 29.762 -0.250 0.000 1.386 57 H HN 0.418 nan 8.280 nan 0.000 0.516 58 G N 0.768 108.992 108.800 -0.960 0.000 2.424 58 G HA2 -0.065 3.895 3.960 0.000 0.000 0.214 58 G HA3 -0.065 3.895 3.960 0.000 0.000 0.214 58 G C 1.966 176.434 174.900 -0.720 0.000 1.202 58 G CA 1.233 45.535 45.100 -1.329 0.000 0.793 58 G HN 0.615 nan 8.290 nan 0.000 0.534 59 A N -0.144 122.488 122.820 -0.313 0.000 2.119 59 A HA 0.434 4.754 4.320 0.000 0.000 0.216 59 A C 2.167 179.790 177.584 0.065 0.000 1.152 59 A CA 1.477 53.621 52.037 0.177 0.000 0.708 59 A CB -0.800 18.477 19.000 0.462 0.000 0.805 59 A HN 1.683 nan 8.150 nan 0.000 0.460 60 G N -0.227 108.448 108.800 -0.208 0.000 2.602 60 G HA2 -0.366 3.594 3.960 0.000 0.000 0.310 60 G HA3 -0.366 3.594 3.960 0.000 0.000 0.310 60 G C 0.880 175.886 174.900 0.177 0.000 1.183 60 G CA 1.748 46.729 45.100 -0.199 0.000 0.979 60 G HN 1.709 nan 8.290 nan 0.000 0.545 61 S N -0.198 115.611 115.700 0.183 0.000 2.937 61 S HA 0.469 4.939 4.470 0.000 0.000 0.252 61 S C 0.387 175.105 174.600 0.197 0.000 1.022 61 S CA 0.477 58.788 58.200 0.186 0.000 1.079 61 S CB 0.610 63.906 63.200 0.160 0.000 1.035 61 S HN 0.809 nan 8.310 nan 0.000 0.594 62 K N 2.793 123.338 120.400 0.242 0.000 2.397 62 K HA 0.258 4.578 4.320 0.000 0.000 0.265 62 K C 0.516 177.363 176.600 0.411 0.000 0.982 62 K CA 0.436 56.879 56.287 0.260 0.000 0.931 62 K CB 0.178 32.817 32.500 0.231 0.000 0.943 62 K HN 0.471 nan 8.250 nan 0.000 0.501 63 T N -0.611 114.098 114.554 0.257 0.000 2.899 63 T HA 0.347 4.698 4.350 0.000 0.000 0.284 63 T C -0.176 174.484 174.700 -0.068 0.000 1.004 63 T CA -1.059 61.176 62.100 0.226 0.000 1.043 63 T CB 0.849 69.769 68.868 0.087 0.000 1.013 63 T HN 0.294 nan 8.240 nan 0.000 0.518 64 L N 1.517 122.419 121.223 -0.535 0.000 2.399 64 L HA 0.674 5.014 4.340 0.000 0.000 0.266 64 L C 0.258 176.883 176.870 -0.408 0.000 1.114 64 L CA -0.631 53.699 54.840 -0.850 0.000 0.804 64 L CB 0.510 41.701 42.059 -1.446 0.000 1.146 64 L HN 0.971 nan 8.230 nan 0.000 0.451 65 A N 3.025 125.650 122.820 -0.325 0.000 2.404 65 A HA 0.636 4.956 4.320 0.000 0.000 0.273 65 A C 0.210 177.682 177.584 -0.188 0.000 1.144 65 A CA 0.331 52.249 52.037 -0.199 0.000 0.806 65 A CB -0.643 18.262 19.000 -0.158 0.000 1.080 65 A HN 0.944 nan 8.150 nan 0.000 0.509 66 G N 1.821 110.537 108.800 -0.139 0.000 2.630 66 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 66 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 66 G C -1.790 173.063 174.900 -0.079 0.000 1.285 66 G CA -1.278 43.753 45.100 -0.115 0.000 0.958 66 G HN 0.345 nan 8.290 nan 0.000 0.479 67 P HA -0.141 nan 4.420 nan 0.000 0.215 67 P C 1.274 178.550 177.300 -0.040 0.000 1.153 67 P CA 1.481 64.552 63.100 -0.049 0.000 0.853 67 P CB 0.214 31.888 31.700 -0.043 0.000 0.788 68 K N -0.831 119.546 120.400 -0.039 0.000 2.400 68 K HA 0.306 4.626 4.320 0.000 0.000 0.194 68 K C 1.052 177.633 176.600 -0.031 0.000 1.033 68 K CA 0.802 57.071 56.287 -0.030 0.000 1.021 68 K CB 0.064 32.549 32.500 -0.027 0.000 0.808 68 K HN 0.190 nan 8.250 nan 0.000 0.505 69 G N 1.154 109.930 108.800 -0.041 0.000 2.280 69 G HA2 -0.092 3.868 3.960 0.000 0.000 0.277 69 G HA3 -0.092 3.868 3.960 0.000 0.000 0.277 69 G C -3.047 171.821 174.900 -0.053 0.000 1.288 69 G CA -1.099 43.976 45.100 -0.041 0.000 1.075 69 G HN -0.000 nan 8.290 nan 0.000 0.480 70 P HA 0.393 nan 4.420 nan 0.000 0.266 70 P C -0.088 177.193 177.300 -0.031 0.000 1.215 70 P CA 0.136 63.209 63.100 -0.046 0.000 0.763 70 P CB 0.316 32.005 31.700 -0.018 0.000 0.806 71 I N 3.316 123.853 120.570 -0.055 0.000 2.287 71 I HA 0.101 4.271 4.170 0.000 0.000 0.290 71 I C 0.706 176.903 176.117 0.134 0.000 1.069 71 I CA -0.243 61.056 61.300 -0.002 0.000 1.237 71 I CB 0.446 38.410 38.000 -0.060 0.000 1.418 71 I HN 0.189 nan 8.210 nan 0.000 0.481 72 T N 6.417 121.047 114.554 0.125 0.000 2.940 72 T HA 0.039 4.389 4.350 0.000 0.000 0.309 72 T C 0.396 175.227 174.700 0.220 0.000 1.056 72 T CA -0.355 61.843 62.100 0.163 0.000 1.137 72 T CB 0.380 69.288 68.868 0.068 0.000 0.976 72 T HN 0.569 nan 8.240 nan 0.000 0.547 73 Q N 3.185 123.094 119.800 0.181 0.000 2.394 73 Q HA 0.326 4.667 4.340 0.000 0.000 0.248 73 Q C 0.954 176.806 176.000 -0.246 0.000 0.992 73 Q CA -0.380 55.325 55.803 -0.163 0.000 0.888 73 Q CB 0.859 29.189 28.738 -0.681 0.000 1.257 73 Q HN 0.670 nan 8.270 nan 0.000 0.462 74 M N 0.846 120.186 119.600 -0.433 0.000 2.329 74 M HA 0.105 4.585 4.480 0.000 0.000 0.244 74 M C -0.452 175.488 176.300 -0.600 0.000 1.156 74 M CA 0.642 55.566 55.300 -0.625 0.000 1.192 74 M CB 0.552 32.522 32.600 -1.051 0.000 1.241 74 M HN 0.667 nan 8.290 nan 0.000 0.465 75 Y N 0.042 120.246 120.300 -0.161 0.000 2.310 75 Y HA 0.468 5.018 4.550 0.000 0.000 0.326 75 Y C -0.512 175.381 175.900 -0.011 0.000 1.151 75 Y CA -0.819 57.263 58.100 -0.031 0.000 1.195 75 Y CB 0.749 39.281 38.460 0.120 0.000 1.210 75 Y HN 0.019 nan 8.280 nan 0.000 0.483 76 T N 2.824 117.462 114.554 0.141 0.000 3.176 76 T HA 0.145 4.495 4.350 0.000 0.000 0.337 76 T C -0.841 173.851 174.700 -0.013 0.000 0.957 76 T CA -0.886 61.230 62.100 0.026 0.000 1.092 76 T CB -0.061 68.760 68.868 -0.078 0.000 1.018 76 T HN 0.752 nan 8.240 nan 0.000 0.473 77 N N 3.590 122.289 118.700 -0.003 0.000 3.044 77 N HA 0.231 4.971 4.740 0.000 0.000 0.254 77 N C 1.336 176.768 175.510 -0.131 0.000 1.253 77 N CA -0.292 52.722 53.050 -0.060 0.000 0.944 77 N CB 0.631 39.096 38.487 -0.037 0.000 1.217 77 N HN 0.204 nan 8.380 nan 0.000 0.498 78 V N 1.881 121.633 119.914 -0.271 0.000 2.324 78 V HA -0.248 3.872 4.120 0.000 0.000 0.250 78 V C 1.335 177.303 176.094 -0.210 0.000 1.060 78 V CA 1.722 63.725 62.300 -0.496 0.000 1.042 78 V CB -0.273 31.120 31.823 -0.716 0.000 0.650 78 V HN 0.595 nan 8.190 nan 0.000 0.450 79 D N -1.027 119.291 120.400 -0.136 0.000 2.378 79 D HA -0.104 4.536 4.640 0.000 0.000 0.222 79 D C 1.955 178.227 176.300 -0.046 0.000 0.980 79 D CA 0.725 54.684 54.000 -0.069 0.000 0.907 79 D CB -0.030 40.733 40.800 -0.061 0.000 0.899 79 D HN 0.439 nan 8.370 nan 0.000 0.527 80 Q N 0.120 119.889 119.800 -0.051 0.000 2.159 80 Q HA 0.087 4.427 4.340 0.000 0.000 0.217 80 Q C -0.702 175.291 176.000 -0.011 0.000 0.818 80 Q CA -0.003 55.774 55.803 -0.043 0.000 1.008 80 Q CB 0.363 29.062 28.738 -0.065 0.000 1.148 80 Q HN -0.042 nan 8.270 nan 0.000 0.491 81 D N -0.736 119.683 120.400 0.032 0.000 2.723 81 D HA -0.216 4.424 4.640 0.000 0.000 0.236 81 D C -1.488 174.881 176.300 0.115 0.000 1.138 81 D CA 0.564 54.651 54.000 0.145 0.000 0.676 81 D CB -0.972 39.919 40.800 0.151 0.000 1.069 81 D HN 0.294 nan 8.370 nan 0.000 0.430 82 L N 0.178 121.436 121.223 0.059 0.000 2.381 82 L HA 0.851 5.191 4.340 0.000 0.000 0.268 82 L C -0.813 176.136 176.870 0.131 0.000 0.997 82 L CA -0.678 54.204 54.840 0.070 0.000 0.818 82 L CB 2.100 44.130 42.059 -0.048 0.000 1.310 82 L HN 0.177 nan 8.230 nan 0.000 0.416 83 V N 0.734 120.780 119.914 0.220 0.000 3.216 83 V HA 1.092 5.212 4.120 0.000 0.000 0.302 83 V C -0.810 175.387 176.094 0.172 0.000 1.286 83 V CA 0.220 62.583 62.300 0.105 0.000 1.048 83 V CB 1.566 33.286 31.823 -0.172 0.000 1.081 83 V HN 1.137 nan 8.190 nan 0.000 0.442 84 G N 0.673 109.295 108.800 -0.297 0.000 2.673 84 G HA2 0.629 4.589 3.960 0.000 0.000 0.292 84 G HA3 0.629 4.589 3.960 0.000 0.000 0.292 84 G C -1.926 172.603 174.900 -0.619 0.000 1.450 84 G CA -0.631 44.143 45.100 -0.544 0.000 0.837 84 G HN 0.867 nan 8.290 nan 0.000 0.505 85 W N 0.044 121.194 121.300 -0.250 0.000 2.799 85 W HA 0.466 5.126 4.660 0.000 0.000 0.349 85 W C 0.072 176.452 176.519 -0.232 0.000 1.100 85 W CA -0.831 56.383 57.345 -0.220 0.000 1.174 85 W CB 2.101 31.488 29.460 -0.123 0.000 1.427 85 W HN 0.675 nan 8.180 nan 0.000 0.547 86 Q N 1.804 121.612 119.800 0.013 0.000 2.271 86 Q HA 0.378 4.718 4.340 0.000 0.000 0.273 86 Q C 0.225 176.237 176.000 0.020 0.000 1.051 86 Q CA 0.006 55.797 55.803 -0.020 0.000 0.901 86 Q CB 0.860 29.571 28.738 -0.045 0.000 1.174 86 Q HN 0.426 nan 8.270 nan 0.000 0.385 87 A N 5.851 128.678 122.820 0.011 0.000 2.603 87 A HA 0.149 4.469 4.320 0.000 0.000 0.235 87 A C -2.135 175.444 177.584 -0.008 0.000 1.035 87 A CA -0.743 51.298 52.037 0.006 0.000 0.755 87 A CB -0.405 18.601 19.000 0.009 0.000 0.954 87 A HN 0.723 nan 8.150 nan 0.000 0.511 88 P HA 0.366 nan 4.420 nan 0.000 0.276 88 P C -2.478 174.808 177.300 -0.025 0.000 1.261 88 P CA -1.320 61.758 63.100 -0.037 0.000 0.800 88 P CB -0.241 31.423 31.700 -0.061 0.000 1.066 89 P HA 0.024 nan 4.420 nan 0.000 0.265 89 P C 1.031 178.321 177.300 -0.017 0.000 1.187 89 P CA 1.641 64.730 63.100 -0.018 0.000 0.766 89 P CB -0.036 31.652 31.700 -0.019 0.000 0.820 90 G N 2.764 111.558 108.800 -0.010 0.000 4.526 90 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 90 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 90 G C 0.426 175.323 174.900 -0.005 0.000 1.428 90 G CA 0.514 45.609 45.100 -0.008 0.000 0.928 90 G HN 0.946 nan 8.290 nan 0.000 0.639 91 A N 1.208 124.022 122.820 -0.010 0.000 1.661 91 A HA 0.031 4.351 4.320 0.000 0.000 0.334 91 A C 0.927 178.514 177.584 0.005 0.000 0.971 91 A CA 1.711 53.745 52.037 -0.005 0.000 1.497 91 A CB -0.480 18.518 19.000 -0.004 0.000 0.699 91 A HN 0.872 nan 8.150 nan 0.000 0.197 92 R N 2.935 123.437 120.500 0.003 0.000 2.435 92 R HA 0.144 4.484 4.340 0.000 0.000 0.325 92 R C 0.404 176.717 176.300 0.022 0.000 1.149 92 R CA 0.179 56.285 56.100 0.010 0.000 0.995 92 R CB -0.001 30.299 30.300 0.001 0.000 1.008 92 R HN 0.688 nan 8.270 nan 0.000 0.470 93 S N 2.379 118.100 115.700 0.034 0.000 2.600 93 S HA 0.331 4.801 4.470 0.000 0.000 0.265 93 S C 0.718 175.354 174.600 0.060 0.000 1.325 93 S CA -0.426 57.807 58.200 0.055 0.000 1.002 93 S CB 0.783 64.021 63.200 0.062 0.000 0.921 93 S HN 0.357 nan 8.310 nan 0.000 0.554 94 L N 1.055 122.327 121.223 0.082 0.000 2.332 94 L HA 0.493 4.833 4.340 0.000 0.000 0.269 94 L C 0.127 177.065 176.870 0.113 0.000 1.016 94 L CA -0.658 54.234 54.840 0.086 0.000 0.809 94 L CB 1.735 43.844 42.059 0.083 0.000 1.280 94 L HN 0.540 nan 8.230 nan 0.000 0.447 95 T N 0.897 115.547 114.554 0.159 0.000 2.895 95 T HA 0.398 4.749 4.350 0.000 0.000 0.283 95 T C -2.398 172.384 174.700 0.136 0.000 1.014 95 T CA -1.296 60.900 62.100 0.160 0.000 1.037 95 T CB 1.871 70.875 68.868 0.227 0.000 1.006 95 T HN 0.272 nan 8.240 nan 0.000 0.468 96 P HA 0.110 nan 4.420 nan 0.000 0.281 96 P C 0.830 178.119 177.300 -0.018 0.000 1.274 96 P CA -0.433 62.675 63.100 0.013 0.000 0.794 96 P CB 0.298 31.992 31.700 -0.011 0.000 1.201 97 C N -1.209 118.071 119.300 -0.034 0.000 3.954 97 C HA -0.063 4.397 4.460 0.000 0.000 0.296 97 C C 0.246 175.159 174.990 -0.129 0.000 1.240 97 C CA 1.869 60.860 59.018 -0.045 0.000 1.821 97 C CB -1.681 26.040 27.740 -0.030 0.000 2.078 97 C HN 0.715 nan 8.230 nan 0.000 0.434 98 T N -1.081 113.410 114.554 -0.105 0.000 1.309 98 T HA -0.128 4.222 4.350 0.000 0.000 0.685 98 T C -0.159 174.492 174.700 -0.082 0.000 0.967 98 T CA 0.359 62.389 62.100 -0.116 0.000 3.630 98 T CB -1.419 67.329 68.868 -0.200 0.000 2.070 98 T HN 0.868 nan 8.240 nan 0.000 0.393 99 C N 0.992 120.265 119.300 -0.045 0.000 5.956 99 C HA 0.298 4.758 4.460 0.000 0.000 0.226 99 C C 2.366 177.343 174.990 -0.020 0.000 0.499 99 C CA 0.895 59.899 59.018 -0.024 0.000 2.336 99 C CB -0.889 26.844 27.740 -0.012 0.000 1.408 99 C HN 2.331 nan 8.230 nan 0.000 0.306 100 G N 0.461 109.248 108.800 -0.022 0.000 2.304 100 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 100 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 100 G C 0.248 175.140 174.900 -0.015 0.000 1.014 100 G CA 1.130 46.221 45.100 -0.015 0.000 0.619 100 G HN 1.715 nan 8.290 nan 0.000 0.525 101 S N 0.677 116.364 115.700 -0.022 0.000 2.715 101 S HA 0.269 4.739 4.470 0.000 0.000 0.318 101 S C 1.566 176.145 174.600 -0.034 0.000 1.242 101 S CA 1.069 59.250 58.200 -0.032 0.000 1.044 101 S CB 0.363 63.534 63.200 -0.048 0.000 0.760 101 S HN 0.942 nan 8.310 nan 0.000 0.501 102 S N 2.773 118.457 115.700 -0.027 0.000 2.575 102 S HA 0.119 4.589 4.470 0.000 0.000 0.215 102 S C -0.273 174.306 174.600 -0.036 0.000 0.966 102 S CA -0.302 57.890 58.200 -0.013 0.000 0.911 102 S CB 0.000 63.202 63.200 0.003 0.000 0.780 102 S HN 0.707 nan 8.310 nan 0.000 0.514 103 D N 2.162 122.511 120.400 -0.084 0.000 2.411 103 D HA 0.453 5.094 4.640 0.000 0.000 0.225 103 D C -0.256 175.864 176.300 -0.300 0.000 1.156 103 D CA 0.017 53.926 54.000 -0.152 0.000 0.874 103 D CB 0.457 41.166 40.800 -0.152 0.000 1.034 103 D HN 0.209 nan 8.370 nan 0.000 0.502 104 L N 1.696 122.772 121.223 -0.245 0.000 2.376 104 L HA 0.575 4.915 4.340 0.000 0.000 0.267 104 L C -0.749 175.955 176.870 -0.278 0.000 1.035 104 L CA -1.047 53.618 54.840 -0.292 0.000 0.800 104 L CB 0.802 42.772 42.059 -0.148 0.000 1.290 104 L HN 0.194 nan 8.230 nan 0.000 0.462 105 Y N 0.411 120.687 120.300 -0.041 0.000 2.504 105 Y HA 0.479 5.029 4.550 0.000 0.000 0.344 105 Y C -0.674 175.188 175.900 -0.064 0.000 1.023 105 Y CA -0.983 57.095 58.100 -0.037 0.000 1.020 105 Y CB 1.801 40.242 38.460 -0.032 0.000 1.282 105 Y HN 0.195 nan 8.280 nan 0.000 0.454 106 L N 3.964 125.246 121.223 0.099 0.000 2.317 106 L HA 0.753 5.093 4.340 0.000 0.000 0.281 106 L C -1.277 175.560 176.870 -0.056 0.000 1.024 106 L CA -0.905 53.914 54.840 -0.034 0.000 0.810 106 L CB 1.558 43.540 42.059 -0.129 0.000 1.240 106 L HN 0.484 nan 8.230 nan 0.000 0.427 107 V N 3.334 123.202 119.914 -0.076 0.000 2.459 107 V HA 0.489 4.609 4.120 0.000 0.000 0.295 107 V C 0.585 176.602 176.094 -0.128 0.000 1.029 107 V CA -0.593 61.660 62.300 -0.080 0.000 0.874 107 V CB 1.676 33.470 31.823 -0.048 0.000 0.985 107 V HN 0.926 nan 8.190 nan 0.000 0.438 108 T N 1.234 115.697 114.554 -0.152 0.000 2.897 108 T HA 0.367 4.717 4.350 0.000 0.000 0.278 108 T C 1.051 175.630 174.700 -0.202 0.000 0.981 108 T CA -0.659 61.320 62.100 -0.202 0.000 0.973 108 T CB 0.942 69.652 68.868 -0.263 0.000 1.092 108 T HN 0.750 nan 8.240 nan 0.000 0.543 109 R N -0.266 120.051 120.500 -0.304 0.000 2.377 109 R HA -0.027 4.313 4.340 0.000 0.000 0.207 109 R C 0.614 176.601 176.300 -0.521 0.000 1.075 109 R CA 0.974 56.842 56.100 -0.387 0.000 1.035 109 R CB -0.566 29.489 30.300 -0.408 0.000 0.857 109 R HN 0.680 nan 8.270 nan 0.000 0.475 110 H N -0.100 118.925 119.070 -0.075 0.000 2.923 110 H HA 0.350 4.906 4.556 0.000 0.000 0.268 110 H C 0.350 175.655 175.328 -0.039 0.000 1.148 110 H CA 0.053 56.070 56.048 -0.051 0.000 1.146 110 H CB 1.277 31.002 29.762 -0.061 0.000 1.607 110 H HN 0.326 nan 8.280 nan 0.000 0.566 111 A N 1.633 124.449 122.820 -0.007 0.000 2.839 111 A HA -0.159 4.161 4.320 0.000 0.000 0.290 111 A C -1.007 176.579 177.584 0.003 0.000 1.436 111 A CA 0.431 52.464 52.037 -0.006 0.000 0.731 111 A CB -1.963 17.056 19.000 0.032 0.000 1.068 111 A HN 0.279 nan 8.150 nan 0.000 0.457 112 D N 0.408 120.789 120.400 -0.031 0.000 2.392 112 D HA 0.447 5.087 4.640 0.000 0.000 0.228 112 D C 0.111 176.381 176.300 -0.050 0.000 1.074 112 D CA -0.088 53.898 54.000 -0.024 0.000 0.838 112 D CB 1.675 42.448 40.800 -0.046 0.000 1.067 112 D HN 0.296 nan 8.370 nan 0.000 0.511 113 V N 4.515 124.391 119.914 -0.063 0.000 2.313 113 V HA 0.208 4.328 4.120 0.000 0.000 0.252 113 V C 0.613 176.632 176.094 -0.126 0.000 1.112 113 V CA -0.554 61.673 62.300 -0.122 0.000 0.984 113 V CB -0.598 31.095 31.823 -0.216 0.000 1.157 113 V HN 0.353 nan 8.190 nan 0.000 0.493 114 I N 2.683 123.230 120.570 -0.038 0.000 2.362 114 I HA 0.615 4.785 4.170 0.000 0.000 0.289 114 I C -2.720 173.468 176.117 0.118 0.000 0.994 114 I CA -2.800 58.515 61.300 0.024 0.000 1.158 114 I CB 1.789 39.829 38.000 0.067 0.000 1.315 114 I HN 0.266 nan 8.210 nan 0.000 0.451 115 P HA 0.067 nan 4.420 nan 0.000 0.262 115 P C -0.686 176.717 177.300 0.171 0.000 1.182 115 P CA 0.167 63.444 63.100 0.295 0.000 0.761 115 P CB 0.800 32.636 31.700 0.227 0.000 0.795 116 V N 5.339 125.341 119.914 0.146 0.000 2.925 116 V HA 0.483 4.603 4.120 0.000 0.000 0.311 116 V C -0.221 175.919 176.094 0.077 0.000 1.104 116 V CA -0.761 61.605 62.300 0.110 0.000 0.954 116 V CB 2.670 34.566 31.823 0.121 0.000 1.022 116 V HN 0.353 nan 8.190 nan 0.000 0.427 117 R N 2.271 122.821 120.500 0.084 0.000 2.360 117 R HA 0.432 4.773 4.340 0.000 0.000 0.318 117 R C -0.301 176.053 176.300 0.090 0.000 0.950 117 R CA -1.147 54.990 56.100 0.062 0.000 0.837 117 R CB 1.131 31.462 30.300 0.051 0.000 1.165 117 R HN 0.604 nan 8.270 nan 0.000 0.458 118 R N 2.220 122.772 120.500 0.087 0.000 2.936 118 R HA -0.102 4.238 4.340 0.000 0.000 0.361 118 R C 0.662 177.019 176.300 0.094 0.000 0.873 118 R CA 0.430 56.611 56.100 0.134 0.000 1.041 118 R CB -0.098 30.262 30.300 0.099 0.000 0.924 118 R HN 0.277 nan 8.270 nan 0.000 0.401 119 R N 1.701 122.256 120.500 0.092 0.000 2.317 119 R HA 0.326 4.666 4.340 0.000 0.000 0.208 119 R C 0.255 176.561 176.300 0.010 0.000 0.914 119 R CA 0.639 56.764 56.100 0.042 0.000 1.060 119 R CB 0.577 30.898 30.300 0.035 0.000 1.015 119 R HN 0.816 nan 8.270 nan 0.000 0.498 120 G N -2.009 106.796 108.800 0.008 0.000 2.393 120 G HA2 -0.019 3.941 3.960 0.000 0.000 0.264 120 G HA3 -0.019 3.941 3.960 0.000 0.000 0.264 120 G C -0.598 174.285 174.900 -0.028 0.000 1.221 120 G CA -0.144 44.941 45.100 -0.025 0.000 0.912 120 G HN 0.035 nan 8.290 nan 0.000 0.483 121 D N 0.009 120.371 120.400 -0.063 0.000 2.123 121 D HA -0.034 4.606 4.640 0.000 0.000 0.200 121 D C 2.145 178.361 176.300 -0.141 0.000 0.976 121 D CA 2.060 56.029 54.000 -0.052 0.000 0.831 121 D CB 0.171 40.938 40.800 -0.056 0.000 0.974 121 D HN 0.341 nan 8.370 nan 0.000 0.469 122 S N -0.664 114.840 115.700 -0.327 0.000 2.649 122 S HA 0.208 4.678 4.470 0.000 0.000 0.246 122 S C 0.787 174.801 174.600 -0.976 0.000 1.057 122 S CA -0.530 57.205 58.200 -0.775 0.000 1.051 122 S CB 1.030 63.949 63.200 -0.468 0.000 1.018 122 S HN -0.062 nan 8.310 nan 0.000 0.569 123 R N 1.281 121.506 120.500 -0.458 0.000 2.615 123 R HA 0.678 5.018 4.340 0.000 0.000 0.270 123 R C 0.204 176.444 176.300 -0.100 0.000 1.081 123 R CA 0.575 56.525 56.100 -0.250 0.000 1.154 123 R CB 0.592 30.823 30.300 -0.115 0.000 1.063 123 R HN 0.358 nan 8.270 nan 0.000 0.519 124 G N -0.119 108.703 108.800 0.038 0.000 2.682 124 G HA2 0.253 4.213 3.960 0.000 0.000 0.300 124 G HA3 0.253 4.213 3.960 0.000 0.000 0.300 124 G C -1.201 173.780 174.900 0.134 0.000 1.396 124 G CA -0.652 44.547 45.100 0.165 0.000 1.104 124 G HN 0.458 nan 8.290 nan 0.000 0.587 125 S N 0.165 115.927 115.700 0.104 0.000 2.601 125 S HA 0.538 5.008 4.470 0.000 0.000 0.271 125 S C -0.140 174.517 174.600 0.095 0.000 1.305 125 S CA -0.384 57.867 58.200 0.086 0.000 1.022 125 S CB 1.479 64.716 63.200 0.062 0.000 0.940 125 S HN 0.559 nan 8.310 nan 0.000 0.525 126 L N 3.349 124.624 121.223 0.086 0.000 2.296 126 L HA 0.403 4.743 4.340 0.000 0.000 0.286 126 L C 0.819 177.729 176.870 0.068 0.000 1.023 126 L CA -0.021 54.870 54.840 0.085 0.000 0.812 126 L CB 0.775 42.885 42.059 0.086 0.000 1.223 126 L HN 0.723 nan 8.230 nan 0.000 0.421 127 L N 1.820 123.084 121.223 0.069 0.000 2.042 127 L HA -0.097 4.243 4.340 0.000 0.000 0.210 127 L C 0.679 177.573 176.870 0.040 0.000 1.076 127 L CA 1.200 56.073 54.840 0.055 0.000 0.749 127 L CB -0.485 41.610 42.059 0.060 0.000 0.893 127 L HN 0.782 nan 8.230 nan 0.000 0.432 128 S N -1.348 114.375 115.700 0.038 0.000 2.707 128 S HA 0.528 4.998 4.470 0.000 0.000 0.312 128 S C -2.586 172.025 174.600 0.019 0.000 1.116 128 S CA -1.537 56.675 58.200 0.020 0.000 1.078 128 S CB 1.659 64.862 63.200 0.006 0.000 0.997 128 S HN -0.187 nan 8.310 nan 0.000 0.477 129 P HA 0.312 nan 4.420 nan 0.000 0.269 129 P C -0.369 176.924 177.300 -0.012 0.000 1.209 129 P CA -0.303 62.808 63.100 0.020 0.000 0.776 129 P CB 0.486 32.198 31.700 0.021 0.000 0.876 130 R N 2.561 123.058 120.500 -0.005 0.000 2.905 130 R HA 0.603 4.944 4.340 0.000 0.000 0.260 130 R C -2.878 173.421 176.300 -0.003 0.000 1.086 130 R CA -2.371 53.687 56.100 -0.071 0.000 0.978 130 R CB -0.627 29.551 30.300 -0.203 0.000 1.215 130 R HN 0.225 nan 8.270 nan 0.000 0.480 131 P HA 0.003 nan 4.420 nan 0.000 0.272 131 P C 0.850 178.220 177.300 0.116 0.000 1.223 131 P CA -0.304 62.821 63.100 0.043 0.000 0.784 131 P CB 0.959 32.675 31.700 0.026 0.000 0.923 132 V N 2.137 122.115 119.914 0.107 0.000 3.078 132 V HA -0.168 3.952 4.120 0.000 0.000 0.265 132 V C 2.132 178.317 176.094 0.152 0.000 1.122 132 V CA 2.463 64.842 62.300 0.132 0.000 1.141 132 V CB -1.243 30.640 31.823 0.100 0.000 0.735 132 V HN 0.749 nan 8.190 nan 0.000 0.498 133 S N -1.279 114.510 115.700 0.148 0.000 2.453 133 S HA -0.186 4.284 4.470 0.000 0.000 0.231 133 S C 1.931 176.665 174.600 0.222 0.000 1.005 133 S CA 1.117 59.409 58.200 0.154 0.000 0.949 133 S CB -0.683 62.591 63.200 0.125 0.000 0.774 133 S HN 0.682 nan 8.310 nan 0.000 0.510 134 Y N 1.698 122.040 120.300 0.069 0.000 2.224 134 Y HA 0.162 4.712 4.550 0.000 0.000 0.289 134 Y C 1.539 177.496 175.900 0.096 0.000 1.146 134 Y CA 0.729 58.872 58.100 0.072 0.000 1.182 134 Y CB -0.284 38.202 38.460 0.044 0.000 0.983 134 Y HN 0.263 nan 8.280 nan 0.000 0.524 135 L N 0.157 121.460 121.223 0.134 0.000 2.592 135 L HA 0.112 4.452 4.340 0.000 0.000 0.227 135 L C 0.492 177.449 176.870 0.145 0.000 1.127 135 L CA 0.238 55.114 54.840 0.060 0.000 0.884 135 L CB -0.811 41.327 42.059 0.131 0.000 1.065 135 L HN -0.117 nan 8.230 nan 0.000 0.457 136 K N 0.773 121.262 120.400 0.148 0.000 2.472 136 K HA 0.333 4.653 4.320 0.000 0.000 0.280 136 K C 1.219 177.904 176.600 0.143 0.000 1.028 136 K CA 1.039 57.419 56.287 0.155 0.000 1.045 136 K CB -0.042 32.541 32.500 0.140 0.000 0.902 136 K HN 0.244 nan 8.250 nan 0.000 0.478 137 G N 2.588 111.493 108.800 0.174 0.000 2.147 137 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 137 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 137 G C 0.469 175.463 174.900 0.156 0.000 1.005 137 G CA 0.406 45.607 45.100 0.168 0.000 0.713 137 G HN 0.558 nan 8.290 nan 0.000 0.515 138 S N -0.360 115.478 115.700 0.231 0.000 2.559 138 S HA 0.321 4.791 4.470 0.000 0.000 0.226 138 S C 1.294 176.198 174.600 0.508 0.000 1.000 138 S CA 0.539 58.887 58.200 0.247 0.000 0.948 138 S CB 0.374 63.613 63.200 0.065 0.000 0.870 138 S HN 1.273 nan 8.310 nan 0.000 0.497 139 S N 0.869 116.848 115.700 0.465 0.000 2.549 139 S HA 0.520 4.990 4.470 0.000 0.000 0.286 139 S C 1.304 176.073 174.600 0.282 0.000 1.314 139 S CA 0.336 58.706 58.200 0.283 0.000 1.062 139 S CB 0.907 64.160 63.200 0.087 0.000 0.865 139 S HN 0.628 nan 8.310 nan 0.000 0.498 140 G N 1.967 110.915 108.800 0.247 0.000 2.259 140 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 140 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 140 G C 0.531 175.577 174.900 0.245 0.000 1.001 140 G CA -0.109 45.143 45.100 0.253 0.000 0.627 140 G HN 1.338 nan 8.290 nan 0.000 0.501 141 G N 1.244 110.212 108.800 0.280 0.000 2.716 141 G HA2 0.513 4.473 3.960 0.000 0.000 0.251 141 G HA3 0.513 4.473 3.960 0.000 0.000 0.251 141 G C -1.987 173.018 174.900 0.176 0.000 1.224 141 G CA 0.092 45.306 45.100 0.191 0.000 0.891 141 G HN 0.438 nan 8.290 nan 0.000 0.561 142 P HA 0.391 nan 4.420 nan 0.000 0.290 142 P C -1.055 176.241 177.300 -0.007 0.000 1.275 142 P CA -0.578 62.547 63.100 0.041 0.000 0.841 142 P CB 2.068 33.783 31.700 0.024 0.000 1.042 143 L N 2.987 124.158 121.223 -0.088 0.000 2.353 143 L HA 0.303 4.643 4.340 0.000 0.000 0.270 143 L C -0.033 176.728 176.870 -0.182 0.000 1.003 143 L CA -0.737 53.990 54.840 -0.189 0.000 0.862 143 L CB 0.959 42.732 42.059 -0.478 0.000 1.221 143 L HN 0.221 nan 8.230 nan 0.000 0.430 144 L N 2.510 123.678 121.223 -0.090 0.000 2.448 144 L HA 0.523 4.864 4.340 0.000 0.000 0.258 144 L C 0.364 177.155 176.870 -0.131 0.000 1.104 144 L CA -0.340 54.459 54.840 -0.068 0.000 0.800 144 L CB 1.334 43.398 42.059 0.008 0.000 1.241 144 L HN 0.664 nan 8.230 nan 0.000 0.472 145 C N -0.051 119.188 119.300 -0.102 0.000 2.451 145 C HA 0.616 5.076 4.460 0.000 0.000 0.391 145 C C -1.160 173.723 174.990 -0.178 0.000 1.286 145 C CA -1.366 57.566 59.018 -0.143 0.000 1.935 145 C CB 1.385 29.105 27.740 -0.033 0.000 2.188 145 C HN 0.756 nan 8.230 nan 0.000 0.523 146 P HA -0.139 nan 4.420 nan 0.000 0.215 146 P C 1.291 178.600 177.300 0.014 0.000 1.157 146 P CA 2.904 65.938 63.100 -0.111 0.000 0.874 146 P CB -0.261 31.399 31.700 -0.067 0.000 0.790 147 S N -1.968 113.744 115.700 0.021 0.000 2.607 147 S HA 0.304 4.774 4.470 0.000 0.000 0.224 147 S C 1.589 176.119 174.600 -0.116 0.000 0.969 147 S CA 0.461 58.668 58.200 0.012 0.000 0.927 147 S CB -0.949 62.310 63.200 0.097 0.000 0.772 147 S HN 0.405 nan 8.310 nan 0.000 0.533 148 G N 0.705 109.448 108.800 -0.095 0.000 2.131 148 G HA2 -0.205 3.755 3.960 0.000 0.000 0.223 148 G HA3 -0.205 3.755 3.960 0.000 0.000 0.223 148 G C -0.234 174.518 174.900 -0.247 0.000 0.990 148 G CA -0.258 44.755 45.100 -0.145 0.000 0.671 148 G HN 0.673 nan 8.290 nan 0.000 0.521 149 H N 0.158 119.222 119.070 -0.011 0.000 2.505 149 H HA 0.609 5.165 4.556 0.000 0.000 0.351 149 H C 0.863 176.171 175.328 -0.033 0.000 1.151 149 H CA 0.332 56.370 56.048 -0.016 0.000 1.339 149 H CB 1.380 31.130 29.762 -0.019 0.000 1.483 149 H HN 0.480 nan 8.280 nan 0.000 0.558 150 A N 2.762 125.646 122.820 0.106 0.000 2.545 150 A HA 0.139 4.459 4.320 0.000 0.000 0.297 150 A C 1.284 178.863 177.584 -0.009 0.000 1.340 150 A CA -0.097 51.960 52.037 0.032 0.000 1.016 150 A CB -0.594 18.438 19.000 0.053 0.000 1.122 150 A HN 0.686 nan 8.150 nan 0.000 0.537 151 V N 2.602 122.471 119.914 -0.075 0.000 3.174 151 V HA 0.510 4.630 4.120 0.000 0.000 0.254 151 V C 0.782 176.759 176.094 -0.195 0.000 1.120 151 V CA 1.438 63.666 62.300 -0.119 0.000 1.114 151 V CB -0.217 31.523 31.823 -0.138 0.000 0.756 151 V HN 1.178 nan 8.190 nan 0.000 0.467 152 G N -0.081 108.558 108.800 -0.269 0.000 2.667 152 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 152 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 152 G C -1.588 173.225 174.900 -0.145 0.000 1.467 152 G CA -0.612 44.322 45.100 -0.277 0.000 0.852 152 G HN 0.002 nan 8.290 nan 0.000 0.521 153 I N 2.141 122.703 120.570 -0.014 0.000 2.297 153 I HA 0.234 4.404 4.170 0.000 0.000 0.291 153 I C 0.029 176.257 176.117 0.186 0.000 1.033 153 I CA -0.569 60.772 61.300 0.068 0.000 1.253 153 I CB 0.948 38.948 38.000 0.000 0.000 1.396 153 I HN 0.487 nan 8.210 nan 0.000 0.476 154 F N 8.056 128.065 119.950 0.099 0.000 2.590 154 F HA 0.026 4.553 4.527 0.000 0.000 0.389 154 F C 1.234 177.130 175.800 0.161 0.000 1.049 154 F CA 0.590 58.687 58.000 0.161 0.000 1.199 154 F CB 0.410 39.477 39.000 0.112 0.000 1.058 154 F HN 0.488 nan 8.300 nan 0.000 0.556 155 R N 3.770 123.878 120.500 -0.654 0.000 2.142 155 R HA 0.560 4.900 4.340 0.000 0.000 0.204 155 R C -0.290 175.559 176.300 -0.751 0.000 1.059 155 R CA 0.482 56.253 56.100 -0.549 0.000 1.055 155 R CB 0.205 30.381 30.300 -0.207 0.000 0.976 155 R HN 0.645 nan 8.270 nan 0.000 0.483 156 A N 0.196 122.445 122.820 -0.952 0.000 2.583 156 A HA 0.633 4.954 4.320 0.000 0.000 0.292 156 A C -1.688 175.899 177.584 0.006 0.000 1.045 156 A CA -0.535 51.257 52.037 -0.409 0.000 0.672 156 A CB 0.744 19.628 19.000 -0.193 0.000 1.283 156 A HN 0.183 nan 8.150 nan 0.000 0.419 157 A N 0.064 123.032 122.820 0.246 0.000 2.286 157 A HA 0.667 4.987 4.320 0.000 0.000 0.286 157 A C -0.316 177.348 177.584 0.133 0.000 1.097 157 A CA -0.313 51.893 52.037 0.283 0.000 0.821 157 A CB 0.578 19.739 19.000 0.268 0.000 1.076 157 A HN 1.594 nan 8.150 nan 0.000 0.490 158 V N 1.341 121.325 119.914 0.117 0.000 2.347 158 V HA 0.455 4.576 4.120 0.000 0.000 0.280 158 V C -0.099 176.034 176.094 0.065 0.000 1.021 158 V CA -0.198 62.140 62.300 0.063 0.000 0.847 158 V CB 0.230 32.081 31.823 0.048 0.000 0.990 158 V HN 1.218 nan 8.190 nan 0.000 0.444 159 C N 2.496 121.825 119.300 0.049 0.000 2.994 159 C HA 0.982 5.442 4.460 0.000 0.000 0.305 159 C C -0.221 174.787 174.990 0.030 0.000 1.251 159 C CA -0.602 58.444 59.018 0.046 0.000 1.478 159 C CB 1.398 29.173 27.740 0.058 0.000 1.922 159 C HN 0.773 nan 8.230 nan 0.000 0.472 160 T N 0.007 114.577 114.554 0.027 0.000 2.916 160 T HA 0.717 5.067 4.350 0.000 0.000 0.298 160 T C -0.320 174.391 174.700 0.019 0.000 1.031 160 T CA -0.640 61.471 62.100 0.019 0.000 0.993 160 T CB 1.297 70.174 68.868 0.014 0.000 1.045 160 T HN 1.034 nan 8.240 nan 0.000 0.454 161 R N 1.113 121.623 120.500 0.016 0.000 3.336 161 R HA -0.122 4.218 4.340 0.000 0.000 0.260 161 R C 1.353 177.664 176.300 0.018 0.000 1.032 161 R CA 1.094 57.203 56.100 0.015 0.000 0.693 161 R CB -1.958 28.349 30.300 0.011 0.000 1.134 161 R HN 1.691 nan 8.270 nan 0.000 0.433 162 G N -1.664 107.150 108.800 0.024 0.000 2.186 162 G HA2 -0.354 3.606 3.960 0.000 0.000 0.266 162 G HA3 -0.354 3.606 3.960 0.000 0.000 0.266 162 G C 0.187 175.107 174.900 0.034 0.000 0.982 162 G CA 0.441 45.559 45.100 0.030 0.000 0.670 162 G HN 0.473 nan 8.290 nan 0.000 0.533 163 V N -0.165 119.768 119.914 0.031 0.000 2.417 163 V HA 0.819 4.940 4.120 0.000 0.000 0.291 163 V C 0.474 176.595 176.094 0.046 0.000 1.024 163 V CA -0.605 61.714 62.300 0.032 0.000 0.861 163 V CB 1.610 33.446 31.823 0.022 0.000 0.985 163 V HN 1.084 nan 8.190 nan 0.000 0.436 164 A N 4.220 127.077 122.820 0.062 0.000 2.276 164 A HA 0.776 5.096 4.320 0.000 0.000 0.316 164 A C 0.468 178.097 177.584 0.075 0.000 1.229 164 A CA -0.636 51.450 52.037 0.082 0.000 0.851 164 A CB 0.916 19.986 19.000 0.117 0.000 1.165 164 A HN 1.029 nan 8.150 nan 0.000 0.513 165 K N 1.098 121.541 120.400 0.071 0.000 2.450 165 K HA 0.641 4.961 4.320 0.000 0.000 0.206 165 K C 0.195 176.841 176.600 0.077 0.000 1.148 165 K CA 0.728 57.053 56.287 0.064 0.000 1.014 165 K CB 0.734 33.261 32.500 0.046 0.000 0.966 165 K HN 0.792 nan 8.250 nan 0.000 0.566 166 A N 0.528 123.403 122.820 0.092 0.000 2.569 166 A HA 0.775 5.095 4.320 0.000 0.000 0.290 166 A C -1.170 176.509 177.584 0.158 0.000 1.136 166 A CA -0.368 51.732 52.037 0.106 0.000 0.710 166 A CB 1.452 20.495 19.000 0.070 0.000 1.303 166 A HN 0.332 nan 8.150 nan 0.000 0.413 167 V N -1.581 118.449 119.914 0.194 0.000 3.001 167 V HA 0.861 4.981 4.120 0.000 0.000 0.314 167 V C -1.149 175.045 176.094 0.166 0.000 1.099 167 V CA -0.547 61.941 62.300 0.313 0.000 0.989 167 V CB 1.917 34.038 31.823 0.497 0.000 1.040 167 V HN 1.009 nan 8.190 nan 0.000 0.434 168 D N 2.132 122.599 120.400 0.111 0.000 2.469 168 D HA 0.633 5.273 4.640 0.000 0.000 0.251 168 D C -0.745 175.515 176.300 -0.067 0.000 1.173 168 D CA -0.372 53.574 54.000 -0.090 0.000 0.882 168 D CB 1.226 41.964 40.800 -0.104 0.000 1.129 168 D HN 0.689 nan 8.370 nan 0.000 0.549 169 F N 2.086 122.041 119.950 0.007 0.000 2.618 169 F HA 0.719 5.246 4.527 0.000 0.000 0.332 169 F C -1.258 174.519 175.800 -0.039 0.000 1.061 169 F CA -1.604 56.392 58.000 -0.007 0.000 0.974 169 F CB 0.739 39.788 39.000 0.082 0.000 1.310 169 F HN 0.093 nan 8.300 nan 0.000 0.491 170 V N 3.812 123.889 119.914 0.271 0.000 2.439 170 V HA 0.555 4.675 4.120 0.000 0.000 0.282 170 V C -2.277 173.990 176.094 0.289 0.000 1.039 170 V CA -2.535 59.839 62.300 0.122 0.000 0.913 170 V CB 1.360 33.161 31.823 -0.036 0.000 0.983 170 V HN 0.776 nan 8.190 nan 0.000 0.460 171 P HA 0.051 nan 4.420 nan 0.000 0.274 171 P C 0.825 178.120 177.300 -0.008 0.000 1.231 171 P CA 0.205 63.426 63.100 0.201 0.000 0.790 171 P CB 1.720 33.520 31.700 0.167 0.000 0.951 172 V N 2.536 122.425 119.914 -0.042 0.000 2.594 172 V HA -0.224 3.896 4.120 0.000 0.000 0.253 172 V C 2.287 178.326 176.094 -0.090 0.000 1.069 172 V CA 2.295 64.538 62.300 -0.095 0.000 1.082 172 V CB -1.099 30.688 31.823 -0.060 0.000 0.680 172 V HN 0.646 nan 8.190 nan 0.000 0.469 173 E N 0.846 121.015 120.200 -0.052 0.000 2.150 173 E HA -0.167 4.183 4.350 0.000 0.000 0.193 173 E C 2.096 178.655 176.600 -0.068 0.000 0.985 173 E CA 1.625 57.997 56.400 -0.048 0.000 0.814 173 E CB -0.696 28.990 29.700 -0.024 0.000 0.752 173 E HN 0.782 nan 8.360 nan 0.000 0.466 174 S N 0.478 116.126 115.700 -0.087 0.000 2.496 174 S HA 0.060 4.530 4.470 0.000 0.000 0.224 174 S C 2.141 176.641 174.600 -0.168 0.000 0.996 174 S CA 0.292 58.430 58.200 -0.103 0.000 0.927 174 S CB -0.280 62.864 63.200 -0.094 0.000 0.774 174 S HN 0.124 nan 8.310 nan 0.000 0.524 175 M N 1.664 121.111 119.600 -0.255 0.000 2.099 175 M HA -0.074 4.407 4.480 0.000 0.000 0.262 175 M C 2.272 178.460 176.300 -0.187 0.000 1.067 175 M CA 1.659 56.699 55.300 -0.433 0.000 1.124 175 M CB -0.659 31.561 32.600 -0.633 0.000 1.353 175 M HN 0.368 nan 8.290 nan 0.000 0.410 176 E N 0.023 120.157 120.200 -0.111 0.000 2.110 176 E HA -0.127 4.223 4.350 0.000 0.000 0.193 176 E C 1.887 178.456 176.600 -0.052 0.000 0.988 176 E CA 1.634 57.999 56.400 -0.057 0.000 0.804 176 E CB -0.207 29.470 29.700 -0.038 0.000 0.745 176 E HN 0.461 nan 8.360 nan 0.000 0.458 177 T N 0.527 115.047 114.554 -0.056 0.000 2.897 177 T HA -0.121 4.229 4.350 0.000 0.000 0.271 177 T C 1.785 176.470 174.700 -0.026 0.000 1.084 177 T CA 1.435 63.513 62.100 -0.038 0.000 1.123 177 T CB -0.291 68.553 68.868 -0.041 0.000 0.865 177 T HN 0.179 nan 8.240 nan 0.000 0.496 178 T N 1.631 116.165 114.554 -0.034 0.000 2.995 178 T HA 0.180 4.530 4.350 0.000 0.000 0.269 178 T C 0.794 175.519 174.700 0.042 0.000 1.091 178 T CA 0.765 62.874 62.100 0.016 0.000 1.128 178 T CB -0.164 68.738 68.868 0.056 0.000 0.891 178 T HN 0.361 nan 8.240 nan 0.000 0.492 179 M N 0.000 119.592 119.600 -0.013 0.000 2.572 179 M HA 0.000 4.480 4.480 0.000 0.000 0.227 179 M CA 0.000 55.304 55.300 0.006 0.000 0.988 179 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411