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 3kee_1_D 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 ESMETTMR 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 0.000 176.065 176.117 -0.086 0.000 1.063 3 I CA 0.000 61.219 61.300 -0.135 0.000 1.566 3 I CB 0.000 37.839 38.000 -0.269 0.000 1.214 4 T N 1.139 115.670 114.554 -0.038 0.000 2.888 4 T HA 0.981 5.331 4.350 0.000 0.000 0.284 4 T C -0.335 174.371 174.700 0.010 0.000 1.017 4 T CA -0.516 61.586 62.100 0.003 0.000 1.022 4 T CB 2.301 71.192 68.868 0.038 0.000 1.013 4 T HN 0.868 nan 8.240 nan 0.000 0.465 5 A N 2.756 125.596 122.820 0.033 0.000 2.381 5 A HA 0.720 5.040 4.320 0.000 0.000 0.299 5 A C -1.067 176.571 177.584 0.090 0.000 1.049 5 A CA -1.118 50.918 52.037 -0.003 0.000 0.715 5 A CB 0.813 19.793 19.000 -0.034 0.000 1.222 5 A HN 1.061 nan 8.150 nan 0.000 0.428 6 Y N 0.842 121.146 120.300 0.007 0.000 2.549 6 Y HA 0.826 5.375 4.550 -0.001 0.000 0.339 6 Y C 0.365 176.271 175.900 0.010 0.000 1.053 6 Y CA -0.635 57.471 58.100 0.011 0.000 1.105 6 Y CB 1.355 39.820 38.460 0.008 0.000 1.258 6 Y HN 0.694 nan 8.280 nan 0.000 0.478 7 S N 1.149 116.940 115.700 0.152 0.000 2.722 7 S HA 0.682 5.152 4.470 0.000 0.000 0.292 7 S C -0.966 173.719 174.600 0.141 0.000 1.135 7 S CA -0.936 57.304 58.200 0.067 0.000 1.003 7 S CB 1.776 65.007 63.200 0.051 0.000 1.067 7 S HN 0.797 nan 8.310 nan 0.000 0.546 8 Q N 0.475 120.318 119.800 0.072 0.000 2.334 8 Q HA 0.263 4.603 4.340 0.000 0.000 0.249 8 Q C -1.544 174.475 176.000 0.032 0.000 0.909 8 Q CA -0.123 55.728 55.803 0.080 0.000 0.823 8 Q CB 2.275 31.071 28.738 0.097 0.000 1.353 8 Q HN 0.783 nan 8.270 nan 0.000 0.433 9 Q N 0.873 120.691 119.800 0.031 0.000 2.313 9 Q HA 0.157 4.497 4.340 0.000 0.000 0.266 9 Q C 0.553 176.555 176.000 0.003 0.000 0.989 9 Q CA 0.592 56.402 55.803 0.011 0.000 0.890 9 Q CB 0.807 29.554 28.738 0.015 0.000 1.200 9 Q HN 0.793 nan 8.270 nan 0.000 0.396 10 T N 0.291 114.838 114.554 -0.012 0.000 2.975 10 T HA 0.242 4.592 4.350 0.000 0.000 0.257 10 T C 0.074 174.761 174.700 -0.022 0.000 1.003 10 T CA -0.401 61.689 62.100 -0.017 0.000 0.932 10 T CB 0.308 69.160 68.868 -0.026 0.000 1.087 10 T HN 0.690 nan 8.240 nan 0.000 0.512 11 R N -0.402 120.083 120.500 -0.025 0.000 2.734 11 R HA 0.759 5.099 4.340 0.000 0.000 0.271 11 R C -0.115 176.174 176.300 -0.019 0.000 1.021 11 R CA -1.147 54.938 56.100 -0.024 0.000 0.893 11 R CB 0.733 31.012 30.300 -0.034 0.000 1.244 11 R HN 0.064 nan 8.270 nan 0.000 0.464 12 G N 0.249 109.040 108.800 -0.015 0.000 2.537 12 G HA2 0.350 4.310 3.960 0.000 0.000 0.297 12 G HA3 0.350 4.310 3.960 0.000 0.000 0.297 12 G C 0.266 175.159 174.900 -0.011 0.000 1.310 12 G CA -0.931 44.163 45.100 -0.009 0.000 1.027 12 G HN 0.375 nan 8.290 nan 0.000 0.505 13 L N -0.801 120.419 121.223 -0.005 0.000 2.012 13 L HA -0.050 4.290 4.340 0.000 0.000 0.210 13 L C 2.687 179.553 176.870 -0.007 0.000 1.073 13 L CA 1.423 56.261 54.840 -0.003 0.000 0.748 13 L CB -0.524 41.537 42.059 0.003 0.000 0.891 13 L HN 0.480 nan 8.230 nan 0.000 0.431 14 L N -0.942 120.277 121.223 -0.006 0.000 2.095 14 L HA 0.069 4.409 4.340 0.000 0.000 0.204 14 L C 2.373 179.235 176.870 -0.013 0.000 1.080 14 L CA 1.789 56.624 54.840 -0.008 0.000 0.759 14 L CB -1.291 40.765 42.059 -0.006 0.000 0.914 14 L HN 0.256 nan 8.230 nan 0.000 0.439 15 G N -0.961 107.830 108.800 -0.015 0.000 2.545 15 G HA2 -0.413 3.547 3.960 0.000 0.000 0.222 15 G HA3 -0.413 3.547 3.960 0.000 0.000 0.222 15 G C 1.834 176.717 174.900 -0.029 0.000 1.126 15 G CA 1.230 46.317 45.100 -0.021 0.000 0.754 15 G HN 0.584 nan 8.290 nan 0.000 0.583 16 C N -0.008 119.275 119.300 -0.029 0.000 2.500 16 C HA 0.195 4.655 4.460 0.000 0.000 0.279 16 C C 2.852 177.823 174.990 -0.032 0.000 1.288 16 C CA 0.660 59.655 59.018 -0.037 0.000 1.710 16 C CB -1.054 26.663 27.740 -0.037 0.000 2.052 16 C HN 0.460 nan 8.230 nan 0.000 0.488 17 I N 0.991 121.549 120.570 -0.020 0.000 2.151 17 I HA -0.225 3.945 4.170 0.000 0.000 0.243 17 I C 2.412 178.518 176.117 -0.019 0.000 1.080 17 I CA 2.039 63.330 61.300 -0.015 0.000 1.339 17 I CB -0.459 37.536 38.000 -0.008 0.000 1.039 17 I HN 0.348 nan 8.210 nan 0.000 0.409 18 I N 0.375 120.933 120.570 -0.020 0.000 2.118 18 I HA -0.332 3.838 4.170 0.000 0.000 0.241 18 I C 2.541 178.641 176.117 -0.028 0.000 1.070 18 I CA 1.947 63.235 61.300 -0.021 0.000 1.327 18 I CB -0.606 37.382 38.000 -0.020 0.000 1.034 18 I HN 0.249 nan 8.210 nan 0.000 0.405 19 T N -0.421 114.111 114.554 -0.037 0.000 2.788 19 T HA -0.201 4.149 4.350 0.000 0.000 0.268 19 T C 2.065 176.734 174.700 -0.052 0.000 1.044 19 T CA 1.630 63.700 62.100 -0.049 0.000 1.139 19 T CB -0.409 68.422 68.868 -0.061 0.000 0.867 19 T HN 0.508 nan 8.240 nan 0.000 0.454 20 S N 1.309 116.981 115.700 -0.046 0.000 2.370 20 S HA -0.096 4.374 4.470 0.000 0.000 0.226 20 S C 2.012 176.596 174.600 -0.028 0.000 1.033 20 S CA 0.733 58.909 58.200 -0.040 0.000 1.011 20 S CB -0.445 62.738 63.200 -0.028 0.000 0.852 20 S HN 0.180 nan 8.310 nan 0.000 0.457 21 L N 2.063 123.273 121.223 -0.022 0.000 2.027 21 L HA 0.021 4.361 4.340 0.000 0.000 0.206 21 L C 3.154 180.012 176.870 -0.020 0.000 1.074 21 L CA 2.353 57.183 54.840 -0.016 0.000 0.745 21 L CB -2.146 39.906 42.059 -0.013 0.000 0.898 21 L HN 0.741 nan 8.230 nan 0.000 0.433 22 T N -3.340 111.198 114.554 -0.026 0.000 2.896 22 T HA 0.071 4.421 4.350 0.000 0.000 0.263 22 T C 1.597 176.277 174.700 -0.033 0.000 1.050 22 T CA 1.152 63.236 62.100 -0.027 0.000 1.140 22 T CB -0.141 68.710 68.868 -0.028 0.000 0.877 22 T HN 0.447 nan 8.240 nan 0.000 0.457 23 G N 1.298 110.072 108.800 -0.044 0.000 2.159 23 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 23 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 23 G C 0.192 175.052 174.900 -0.067 0.000 0.977 23 G CA 0.211 45.277 45.100 -0.057 0.000 0.652 23 G HN 0.833 nan 8.290 nan 0.000 0.531 24 R N 0.632 121.096 120.500 -0.059 0.000 2.312 24 R HA 0.456 4.796 4.340 0.000 0.000 0.310 24 R C -1.521 174.741 176.300 -0.063 0.000 1.064 24 R CA -0.642 55.423 56.100 -0.058 0.000 0.983 24 R CB 0.515 30.789 30.300 -0.043 0.000 1.139 24 R HN 0.125 nan 8.270 nan 0.000 0.536 25 D N 2.666 123.019 120.400 -0.078 0.000 2.329 25 D HA 0.151 4.791 4.640 0.000 0.000 0.232 25 D C 0.198 176.457 176.300 -0.067 0.000 1.088 25 D CA -0.348 53.604 54.000 -0.079 0.000 0.835 25 D CB 1.355 42.093 40.800 -0.105 0.000 1.078 25 D HN 0.247 nan 8.370 nan 0.000 0.495 26 K N 2.316 122.684 120.400 -0.054 0.000 2.361 26 K HA 0.127 4.447 4.320 0.000 0.000 0.194 26 K C 0.090 176.664 176.600 -0.043 0.000 1.032 26 K CA -0.117 56.143 56.287 -0.045 0.000 1.048 26 K CB -0.197 32.282 32.500 -0.036 0.000 0.842 26 K HN 0.540 nan 8.250 nan 0.000 0.526 27 N N 2.208 120.880 118.700 -0.047 0.000 2.345 27 N HA -0.108 4.632 4.740 0.000 0.000 0.243 27 N C 0.225 175.710 175.510 -0.043 0.000 1.246 27 N CA 0.241 53.266 53.050 -0.043 0.000 0.863 27 N CB 0.388 38.847 38.487 -0.046 0.000 1.096 27 N HN 0.081 nan 8.380 nan 0.000 0.446 28 Q N 1.975 121.755 119.800 -0.033 0.000 2.304 28 Q HA 0.149 4.489 4.340 0.000 0.000 0.260 28 Q C -1.161 174.818 176.000 -0.035 0.000 0.965 28 Q CA -0.278 55.507 55.803 -0.030 0.000 0.898 28 Q CB 0.774 29.500 28.738 -0.021 0.000 1.196 28 Q HN 0.296 nan 8.270 nan 0.000 0.402 29 V N 4.947 124.838 119.914 -0.039 0.000 2.427 29 V HA 0.383 4.503 4.120 0.000 0.000 0.286 29 V C -0.121 175.953 176.094 -0.034 0.000 1.034 29 V CA -0.313 61.960 62.300 -0.044 0.000 0.893 29 V CB 1.362 33.151 31.823 -0.056 0.000 0.982 29 V HN 0.926 nan 8.190 nan 0.000 0.452 30 E N 3.268 123.448 120.200 -0.034 0.000 2.429 30 E HA 0.772 5.122 4.350 0.000 0.000 0.276 30 E C -0.230 176.346 176.600 -0.041 0.000 0.953 30 E CA -0.479 55.904 56.400 -0.030 0.000 0.787 30 E CB 2.430 32.119 29.700 -0.018 0.000 1.307 30 E HN 1.255 nan 8.360 nan 0.000 0.458 31 G N 1.184 109.958 108.800 -0.043 0.000 2.699 31 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 31 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 31 G C -0.163 174.715 174.900 -0.036 0.000 1.301 31 G CA 0.005 45.071 45.100 -0.057 0.000 0.816 31 G HN 0.542 nan 8.290 nan 0.000 0.595 32 E N -1.347 118.833 120.200 -0.034 0.000 2.318 32 E HA 0.278 4.628 4.350 0.000 0.000 0.193 32 E C 1.097 177.703 176.600 0.009 0.000 0.998 32 E CA 1.026 57.423 56.400 -0.005 0.000 0.859 32 E CB 0.527 30.224 29.700 -0.005 0.000 0.812 32 E HN 0.590 nan 8.360 nan 0.000 0.492 33 V N 2.484 122.389 119.914 -0.015 0.000 2.407 33 V HA 0.251 4.371 4.120 0.000 0.000 0.291 33 V C -0.577 175.499 176.094 -0.030 0.000 1.018 33 V CA -0.944 61.352 62.300 -0.006 0.000 0.842 33 V CB 1.448 33.261 31.823 -0.016 0.000 0.996 33 V HN 0.013 nan 8.190 nan 0.000 0.426 34 Q N 3.139 122.925 119.800 -0.024 0.000 2.241 34 Q HA 0.521 4.861 4.340 0.000 0.000 0.254 34 Q C -0.449 175.503 176.000 -0.080 0.000 0.917 34 Q CA -0.593 55.174 55.803 -0.061 0.000 0.919 34 Q CB 2.354 31.044 28.738 -0.079 0.000 1.237 34 Q HN 0.530 nan 8.270 nan 0.000 0.434 35 V N 3.279 123.136 119.914 -0.096 0.000 2.432 35 V HA 0.323 4.443 4.120 0.000 0.000 0.271 35 V C 0.404 176.386 176.094 -0.186 0.000 1.046 35 V CA -0.497 61.730 62.300 -0.122 0.000 0.945 35 V CB 0.828 32.598 31.823 -0.089 0.000 0.992 35 V HN 0.576 nan 8.190 nan 0.000 0.471 36 V N 2.287 122.020 119.914 -0.302 0.000 2.960 36 V HA 0.945 5.065 4.120 0.000 0.000 0.315 36 V C -0.338 175.445 176.094 -0.518 0.000 1.087 36 V CA -0.415 61.628 62.300 -0.428 0.000 0.982 36 V CB 2.211 33.705 31.823 -0.548 0.000 1.039 36 V HN 0.697 nan 8.190 nan 0.000 0.437 37 S N 0.873 116.347 115.700 -0.376 0.000 2.540 37 S HA 0.812 5.282 4.470 0.000 0.000 0.275 37 S C -0.199 174.342 174.600 -0.098 0.000 1.123 37 S CA 0.072 58.150 58.200 -0.203 0.000 0.907 37 S CB 2.041 65.177 63.200 -0.105 0.000 1.081 37 S HN 1.498 nan 8.310 nan 0.000 0.476 38 T N 0.290 114.878 114.554 0.058 0.000 2.876 38 T HA 0.717 5.067 4.350 0.000 0.000 0.277 38 T C 1.471 176.202 174.700 0.051 0.000 0.997 38 T CA -0.068 62.079 62.100 0.080 0.000 0.966 38 T CB 0.552 69.517 68.868 0.162 0.000 1.312 38 T HN 0.644 nan 8.240 nan 0.000 0.598 39 A N 0.171 123.016 122.820 0.041 0.000 2.070 39 A HA 0.061 4.381 4.320 0.000 0.000 0.220 39 A C 2.177 179.783 177.584 0.037 0.000 1.159 39 A CA 2.146 54.200 52.037 0.028 0.000 0.656 39 A CB -1.374 17.639 19.000 0.022 0.000 0.800 39 A HN 1.115 nan 8.150 nan 0.000 0.453 40 T N -4.305 110.282 114.554 0.055 0.000 3.010 40 T HA 0.249 4.599 4.350 0.000 0.000 0.253 40 T C 0.436 175.180 174.700 0.074 0.000 0.939 40 T CA 0.249 62.381 62.100 0.053 0.000 0.910 40 T CB -0.076 68.816 68.868 0.041 0.000 1.226 40 T HN 0.628 nan 8.240 nan 0.000 0.508 41 Q N 0.528 120.399 119.800 0.118 0.000 2.421 41 Q HA 0.772 5.112 4.340 0.000 0.000 0.280 41 Q C -1.557 174.616 176.000 0.289 0.000 1.085 41 Q CA -0.919 54.986 55.803 0.169 0.000 0.807 41 Q CB 2.262 31.074 28.738 0.124 0.000 1.405 41 Q HN 0.035 nan 8.270 nan 0.000 0.419 42 S N 1.312 117.173 115.700 0.269 0.000 2.503 42 S HA 0.877 5.347 4.470 0.000 0.000 0.301 42 S C -1.241 173.579 174.600 0.368 0.000 1.087 42 S CA -0.399 57.927 58.200 0.210 0.000 1.042 42 S CB 0.519 63.745 63.200 0.045 0.000 1.043 42 S HN 0.543 nan 8.310 nan 0.000 0.489 43 F N 1.831 121.772 119.950 -0.015 0.000 3.413 43 F HA 0.720 5.247 4.527 -0.001 0.000 0.328 43 F C -1.580 174.219 175.800 -0.002 0.000 1.209 43 F CA -1.296 56.695 58.000 -0.014 0.000 0.930 43 F CB 0.371 39.351 39.000 -0.033 0.000 1.559 43 F HN 0.382 nan 8.300 nan 0.000 0.523 44 L N 0.669 121.964 121.223 0.121 0.000 2.309 44 L HA 0.934 5.274 4.340 0.000 0.000 0.261 44 L C -0.764 176.172 176.870 0.109 0.000 1.021 44 L CA -1.265 53.596 54.840 0.035 0.000 0.823 44 L CB 1.938 44.044 42.059 0.080 0.000 1.366 44 L HN 0.979 nan 8.230 nan 0.000 0.423 45 A N 0.296 123.165 122.820 0.082 0.000 2.498 45 A HA 0.896 5.216 4.320 0.000 0.000 0.298 45 A C -0.929 176.748 177.584 0.155 0.000 1.075 45 A CA -0.444 51.702 52.037 0.182 0.000 0.714 45 A CB 2.053 21.196 19.000 0.239 0.000 1.299 45 A HN 0.584 nan 8.150 nan 0.000 0.407 46 T N 0.604 115.289 114.554 0.218 0.000 2.893 46 T HA 0.485 4.835 4.350 0.000 0.000 0.293 46 T C -0.786 174.070 174.700 0.260 0.000 1.027 46 T CA -0.218 61.995 62.100 0.189 0.000 0.988 46 T CB 0.944 69.915 68.868 0.171 0.000 1.043 46 T HN 0.746 nan 8.240 nan 0.000 0.461 47 C N 3.185 122.596 119.300 0.185 0.000 2.307 47 C HA 0.813 5.273 4.460 0.000 0.000 0.340 47 C C -0.010 175.113 174.990 0.221 0.000 1.275 47 C CA -0.693 58.444 59.018 0.197 0.000 1.811 47 C CB -0.424 27.375 27.740 0.099 0.000 2.372 47 C HN 0.682 nan 8.230 nan 0.000 0.531 48 V N 4.265 124.390 119.914 0.352 0.000 2.668 48 V HA 0.431 4.551 4.120 0.000 0.000 0.304 48 V C -0.390 175.922 176.094 0.362 0.000 1.071 48 V CA -0.585 61.895 62.300 0.300 0.000 0.894 48 V CB 1.804 33.779 31.823 0.252 0.000 1.008 48 V HN 0.911 nan 8.190 nan 0.000 0.425 49 N N 3.310 122.132 118.700 0.203 0.000 2.725 49 N HA -0.198 4.542 4.740 0.000 0.000 0.249 49 N C 1.091 176.699 175.510 0.162 0.000 1.103 49 N CA 2.025 55.182 53.050 0.179 0.000 0.707 49 N CB -1.197 37.412 38.487 0.205 0.000 1.043 49 N HN 1.726 nan 8.380 nan 0.000 0.553 50 G N -3.360 105.511 108.800 0.119 0.000 2.176 50 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 50 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 50 G C -0.106 174.802 174.900 0.013 0.000 0.979 50 G CA 0.279 45.415 45.100 0.061 0.000 0.641 50 G HN 0.581 nan 8.290 nan 0.000 0.530 51 V N 0.439 120.342 119.914 -0.018 0.000 2.555 51 V HA 0.578 4.698 4.120 0.000 0.000 0.302 51 V C 0.664 176.536 176.094 -0.369 0.000 1.038 51 V CA -0.496 61.621 62.300 -0.305 0.000 0.887 51 V CB 1.777 33.221 31.823 -0.631 0.000 0.991 51 V HN 0.647 nan 8.190 nan 0.000 0.434 52 C N 6.643 125.810 119.300 -0.221 0.000 2.256 52 C HA 0.588 5.048 4.460 0.000 0.000 0.333 52 C C -0.511 174.502 174.990 0.038 0.000 1.183 52 C CA -0.880 58.148 59.018 0.018 0.000 1.692 52 C CB -1.400 26.436 27.740 0.161 0.000 2.274 52 C HN 0.804 nan 8.230 nan 0.000 0.509 53 W N 4.481 125.896 121.300 0.192 0.000 2.496 53 W HA 0.657 5.316 4.660 -0.000 0.000 0.327 53 W C 0.609 177.223 176.519 0.159 0.000 1.086 53 W CA -0.273 57.148 57.345 0.125 0.000 1.222 53 W CB 1.438 30.946 29.460 0.080 0.000 1.304 53 W HN 0.694 nan 8.180 nan 0.000 0.547 54 T N -0.012 114.748 114.554 0.344 0.000 2.645 54 T HA 0.517 4.867 4.350 0.000 0.000 0.300 54 T C -1.197 173.614 174.700 0.184 0.000 1.210 54 T CA -0.722 61.558 62.100 0.301 0.000 1.034 54 T CB 0.450 69.576 68.868 0.430 0.000 1.537 54 T HN 0.387 nan 8.240 nan 0.000 0.492 55 V N 2.001 121.976 119.914 0.101 0.000 2.546 55 V HA 0.439 4.559 4.120 0.000 0.000 0.284 55 V C 1.125 177.154 176.094 -0.109 0.000 1.050 55 V CA -0.449 61.816 62.300 -0.058 0.000 0.981 55 V CB 0.489 32.105 31.823 -0.345 0.000 0.990 55 V HN 0.923 nan 8.190 nan 0.000 0.474 56 Y N 4.008 124.251 120.300 -0.095 0.000 2.207 56 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 56 Y C 2.537 178.368 175.900 -0.115 0.000 1.156 56 Y CA 2.551 60.607 58.100 -0.073 0.000 1.182 56 Y CB -0.155 38.295 38.460 -0.015 0.000 0.979 56 Y HN 0.922 nan 8.280 nan 0.000 0.521 57 H N -2.282 116.780 119.070 -0.013 0.000 2.563 57 H HA 0.128 4.684 4.556 -0.000 0.000 0.272 57 H C 1.743 176.872 175.328 -0.331 0.000 1.005 57 H CA 0.945 56.924 56.048 -0.115 0.000 1.171 57 H CB -0.301 29.418 29.762 -0.071 0.000 1.351 57 H HN 0.471 nan 8.280 nan 0.000 0.602 58 G N 0.377 108.671 108.800 -0.843 0.000 2.692 58 G HA2 0.170 4.130 3.960 0.000 0.000 0.209 58 G HA3 0.170 4.130 3.960 0.000 0.000 0.209 58 G C 1.698 176.158 174.900 -0.733 0.000 1.166 58 G CA 0.435 44.709 45.100 -1.375 0.000 0.844 58 G HN 0.485 nan 8.290 nan 0.000 0.596 59 A N -0.016 122.621 122.820 -0.304 0.000 2.132 59 A HA 0.510 4.830 4.320 0.000 0.000 0.213 59 A C 1.911 179.413 177.584 -0.136 0.000 1.154 59 A CA 1.428 53.535 52.037 0.116 0.000 0.753 59 A CB -0.742 18.485 19.000 0.378 0.000 0.826 59 A HN 1.657 nan 8.150 nan 0.000 0.469 60 G N -0.441 108.044 108.800 -0.525 0.000 2.594 60 G HA2 -0.339 3.621 3.960 0.000 0.000 0.297 60 G HA3 -0.339 3.621 3.960 0.000 0.000 0.297 60 G C 1.019 175.566 174.900 -0.589 0.000 1.273 60 G CA 0.585 45.178 45.100 -0.845 0.000 0.974 60 G HN 0.839 nan 8.290 nan 0.000 0.552 61 S N 0.696 116.258 115.700 -0.229 0.000 2.605 61 S HA 0.207 4.677 4.470 0.000 0.000 0.217 61 S C 1.072 175.697 174.600 0.042 0.000 0.958 61 S CA 0.744 58.934 58.200 -0.017 0.000 0.919 61 S CB -0.341 62.900 63.200 0.068 0.000 0.780 61 S HN 0.497 nan 8.310 nan 0.000 0.507 62 K N 2.667 123.110 120.400 0.071 0.000 2.414 62 K HA 0.076 4.396 4.320 0.000 0.000 0.272 62 K C 0.725 177.537 176.600 0.354 0.000 0.993 62 K CA 0.150 56.539 56.287 0.170 0.000 0.964 62 K CB 0.371 32.967 32.500 0.160 0.000 0.925 62 K HN 0.344 nan 8.250 nan 0.000 0.487 63 T N -0.326 114.377 114.554 0.248 0.000 2.813 63 T HA 0.262 4.612 4.350 0.000 0.000 0.297 63 T C -0.133 174.598 174.700 0.052 0.000 1.036 63 T CA -0.925 61.325 62.100 0.251 0.000 1.044 63 T CB 0.657 69.578 68.868 0.088 0.000 0.993 63 T HN 0.310 nan 8.240 nan 0.000 0.535 64 L N 1.760 122.787 121.223 -0.327 0.000 2.307 64 L HA 0.668 5.008 4.340 0.000 0.000 0.284 64 L C 0.232 176.862 176.870 -0.400 0.000 1.023 64 L CA -0.694 53.696 54.840 -0.751 0.000 0.810 64 L CB 0.759 41.858 42.059 -1.599 0.000 1.231 64 L HN 0.987 nan 8.230 nan 0.000 0.423 65 A N 4.009 126.642 122.820 -0.312 0.000 2.484 65 A HA 0.568 4.888 4.320 0.000 0.000 0.268 65 A C 0.450 177.912 177.584 -0.202 0.000 1.114 65 A CA 0.525 52.441 52.037 -0.202 0.000 0.780 65 A CB -0.813 18.093 19.000 -0.157 0.000 1.061 65 A HN 0.930 nan 8.150 nan 0.000 0.505 66 G N 1.756 110.464 108.800 -0.154 0.000 3.013 66 G HA2 0.616 4.576 3.960 0.000 0.000 0.278 66 G HA3 0.616 4.576 3.960 0.000 0.000 0.278 66 G C -2.273 172.573 174.900 -0.090 0.000 1.353 66 G CA -1.188 43.835 45.100 -0.130 0.000 1.043 66 G HN 0.316 nan 8.290 nan 0.000 0.523 67 P HA 0.151 nan 4.420 nan 0.000 0.227 67 P C 0.620 177.892 177.300 -0.046 0.000 1.161 67 P CA 0.945 64.011 63.100 -0.056 0.000 0.788 67 P CB 0.351 32.022 31.700 -0.050 0.000 0.822 68 K N -0.275 120.097 120.400 -0.046 0.000 2.896 68 K HA 0.493 4.813 4.320 0.000 0.000 0.210 68 K C 0.237 176.815 176.600 -0.036 0.000 1.116 68 K CA -0.150 56.115 56.287 -0.037 0.000 1.050 68 K CB 0.524 33.005 32.500 -0.031 0.000 0.812 68 K HN 0.079 nan 8.250 nan 0.000 0.462 69 G N 1.591 110.366 108.800 -0.043 0.000 2.710 69 G HA2 -0.167 3.793 3.960 0.000 0.000 0.668 69 G HA3 -0.167 3.793 3.960 0.000 0.000 0.668 69 G C -2.997 171.872 174.900 -0.052 0.000 1.320 69 G CA -1.365 43.711 45.100 -0.041 0.000 0.860 69 G HN -0.005 nan 8.290 nan 0.000 0.538 70 P HA 0.461 nan 4.420 nan 0.000 0.271 70 P C 0.003 177.279 177.300 -0.039 0.000 1.216 70 P CA -0.125 62.942 63.100 -0.055 0.000 0.776 70 P CB 0.465 32.146 31.700 -0.032 0.000 0.881 71 I N 2.129 122.662 120.570 -0.063 0.000 2.297 71 I HA 0.146 4.316 4.170 0.000 0.000 0.291 71 I C 0.629 176.833 176.117 0.144 0.000 1.033 71 I CA -0.326 60.973 61.300 -0.003 0.000 1.253 71 I CB 0.548 38.512 38.000 -0.059 0.000 1.396 71 I HN 0.178 nan 8.210 nan 0.000 0.476 72 T N 5.742 120.371 114.554 0.125 0.000 2.928 72 T HA 0.022 4.372 4.350 0.000 0.000 0.305 72 T C 0.269 175.073 174.700 0.173 0.000 1.035 72 T CA -0.247 61.936 62.100 0.139 0.000 1.145 72 T CB 0.235 69.130 68.868 0.044 0.000 0.963 72 T HN 0.514 nan 8.240 nan 0.000 0.545 73 Q N 2.497 122.348 119.800 0.085 0.000 2.300 73 Q HA 0.097 4.437 4.340 0.000 0.000 0.280 73 Q C 1.211 177.077 176.000 -0.223 0.000 1.033 73 Q CA 0.089 55.768 55.803 -0.207 0.000 0.903 73 Q CB 0.510 29.061 28.738 -0.311 0.000 1.195 73 Q HN 0.684 nan 8.270 nan 0.000 0.386 74 M N 1.873 121.254 119.600 -0.365 0.000 2.248 74 M HA -0.032 4.448 4.480 0.000 0.000 0.265 74 M C -0.461 175.380 176.300 -0.765 0.000 1.079 74 M CA 1.285 56.215 55.300 -0.617 0.000 1.150 74 M CB 0.458 32.525 32.600 -0.887 0.000 1.366 74 M HN 0.528 nan 8.290 nan 0.000 0.433 75 Y N -1.038 119.166 120.300 -0.159 0.000 2.442 75 Y HA 0.379 4.929 4.550 -0.000 0.000 0.344 75 Y C -0.489 175.363 175.900 -0.080 0.000 0.976 75 Y CA -1.296 56.766 58.100 -0.063 0.000 1.040 75 Y CB 1.377 39.867 38.460 0.050 0.000 1.228 75 Y HN -0.241 nan 8.280 nan 0.000 0.451 76 T N 2.273 116.897 114.554 0.118 0.000 2.892 76 T HA 0.245 4.595 4.350 0.000 0.000 0.311 76 T C -0.608 174.146 174.700 0.090 0.000 1.033 76 T CA -0.888 61.273 62.100 0.100 0.000 0.991 76 T CB 0.324 69.247 68.868 0.092 0.000 0.981 76 T HN 0.720 nan 8.240 nan 0.000 0.457 77 N N 3.414 122.166 118.700 0.086 0.000 2.976 77 N HA 0.221 4.961 4.740 0.000 0.000 0.255 77 N C 1.258 176.723 175.510 -0.075 0.000 1.312 77 N CA -0.353 52.707 53.050 0.017 0.000 0.897 77 N CB 0.548 39.062 38.487 0.045 0.000 1.184 77 N HN 0.264 nan 8.380 nan 0.000 0.497 78 V N 1.108 120.885 119.914 -0.228 0.000 2.453 78 V HA -0.245 3.875 4.120 0.000 0.000 0.252 78 V C 1.448 177.395 176.094 -0.245 0.000 1.068 78 V CA 1.565 63.579 62.300 -0.476 0.000 1.070 78 V CB -0.371 31.058 31.823 -0.657 0.000 0.664 78 V HN 0.551 nan 8.190 nan 0.000 0.461 79 D N -0.469 119.843 120.400 -0.146 0.000 2.144 79 D HA -0.108 4.533 4.640 0.000 0.000 0.200 79 D C 2.265 178.526 176.300 -0.066 0.000 0.978 79 D CA 0.979 54.922 54.000 -0.094 0.000 0.833 79 D CB -0.169 40.588 40.800 -0.072 0.000 0.961 79 D HN 0.408 nan 8.370 nan 0.000 0.470 80 Q N 0.099 119.869 119.800 -0.050 0.000 2.319 80 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 80 Q C -0.239 175.765 176.000 0.007 0.000 0.896 80 Q CA 0.151 55.936 55.803 -0.030 0.000 0.942 80 Q CB 0.716 29.433 28.738 -0.036 0.000 1.083 80 Q HN 0.150 nan 8.270 nan 0.000 0.510 81 D N 0.219 120.632 120.400 0.023 0.000 2.746 81 D HA -0.183 4.457 4.640 0.000 0.000 0.236 81 D C -1.171 175.208 176.300 0.133 0.000 1.129 81 D CA 0.359 54.427 54.000 0.114 0.000 0.691 81 D CB -1.031 39.854 40.800 0.142 0.000 1.077 81 D HN 0.206 nan 8.370 nan 0.000 0.432 82 L N 0.644 121.940 121.223 0.121 0.000 2.381 82 L HA 0.662 5.002 4.340 0.000 0.000 0.274 82 L C -0.226 176.751 176.870 0.178 0.000 0.988 82 L CA -0.869 54.057 54.840 0.144 0.000 0.824 82 L CB 1.771 43.888 42.059 0.096 0.000 1.263 82 L HN 0.033 nan 8.230 nan 0.000 0.410 83 V N 1.273 121.274 119.914 0.145 0.000 3.001 83 V HA 1.050 5.170 4.120 0.000 0.000 0.314 83 V C -0.438 175.594 176.094 -0.104 0.000 1.099 83 V CA -0.334 61.955 62.300 -0.019 0.000 0.989 83 V CB 1.934 33.609 31.823 -0.246 0.000 1.040 83 V HN 0.814 nan 8.190 nan 0.000 0.434 84 G N 2.168 110.760 108.800 -0.345 0.000 2.731 84 G HA2 0.617 4.577 3.960 0.000 0.000 0.298 84 G HA3 0.617 4.577 3.960 0.000 0.000 0.298 84 G C -1.501 173.037 174.900 -0.603 0.000 1.424 84 G CA -0.609 44.159 45.100 -0.554 0.000 1.029 84 G HN 0.772 nan 8.290 nan 0.000 0.518 85 W N 0.834 121.986 121.300 -0.246 0.000 2.639 85 W HA 0.423 5.082 4.660 -0.000 0.000 0.347 85 W C 0.328 176.700 176.519 -0.245 0.000 1.067 85 W CA -0.957 56.261 57.345 -0.212 0.000 1.218 85 W CB 1.672 31.050 29.460 -0.136 0.000 1.393 85 W HN 0.537 nan 8.180 nan 0.000 0.557 86 Q N 1.786 121.600 119.800 0.022 0.000 2.339 86 Q HA 0.196 4.536 4.340 0.000 0.000 0.308 86 Q C 0.333 176.337 176.000 0.007 0.000 1.097 86 Q CA 0.077 55.869 55.803 -0.018 0.000 1.007 86 Q CB 0.519 29.242 28.738 -0.025 0.000 1.051 86 Q HN 0.443 nan 8.270 nan 0.000 0.381 87 A N 7.136 129.948 122.820 -0.014 0.000 2.567 87 A HA 0.184 4.504 4.320 0.000 0.000 0.240 87 A C -2.016 175.552 177.584 -0.028 0.000 1.053 87 A CA -0.987 51.044 52.037 -0.011 0.000 0.755 87 A CB -0.252 18.746 19.000 -0.004 0.000 0.978 87 A HN 0.686 nan 8.150 nan 0.000 0.507 88 P HA 0.207 nan 4.420 nan 0.000 0.269 88 P C -2.692 174.581 177.300 -0.045 0.000 1.209 88 P CA -1.216 61.845 63.100 -0.065 0.000 0.776 88 P CB -0.395 31.245 31.700 -0.100 0.000 0.876 89 P HA 0.074 nan 4.420 nan 0.000 0.260 89 P C 1.045 178.328 177.300 -0.030 0.000 1.185 89 P CA 1.324 64.407 63.100 -0.030 0.000 0.763 89 P CB -0.260 31.423 31.700 -0.028 0.000 0.776 90 G N 2.269 111.055 108.800 -0.023 0.000 2.218 90 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 90 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 90 G C 0.352 175.240 174.900 -0.021 0.000 0.994 90 G CA -0.115 44.972 45.100 -0.021 0.000 0.637 90 G HN 0.823 nan 8.290 nan 0.000 0.505 91 A N 0.637 123.443 122.820 -0.022 0.000 2.454 91 A HA 0.727 5.047 4.320 0.000 0.000 0.260 91 A C 0.619 178.200 177.584 -0.005 0.000 1.106 91 A CA 0.317 52.344 52.037 -0.016 0.000 0.780 91 A CB 0.166 19.157 19.000 -0.015 0.000 1.044 91 A HN 0.492 nan 8.150 nan 0.000 0.498 92 R N 1.705 122.202 120.500 -0.004 0.000 2.349 92 R HA 0.491 4.831 4.340 0.000 0.000 0.299 92 R C -0.295 176.013 176.300 0.013 0.000 1.027 92 R CA 0.087 56.187 56.100 -0.001 0.000 0.958 92 R CB 1.427 31.720 30.300 -0.011 0.000 1.047 92 R HN 0.644 nan 8.270 nan 0.000 0.468 93 S N 2.669 118.379 115.700 0.016 0.000 2.462 93 S HA 0.386 4.856 4.470 0.000 0.000 0.294 93 S C -0.113 174.491 174.600 0.007 0.000 1.144 93 S CA -0.760 57.460 58.200 0.034 0.000 1.088 93 S CB 0.669 63.898 63.200 0.049 0.000 1.009 93 S HN 0.323 nan 8.310 nan 0.000 0.484 94 L N 2.769 124.001 121.223 0.015 0.000 2.439 94 L HA 0.293 4.633 4.340 0.000 0.000 0.269 94 L C 1.202 178.032 176.870 -0.067 0.000 1.179 94 L CA -0.352 54.470 54.840 -0.029 0.000 0.828 94 L CB 0.457 42.516 42.059 -0.000 0.000 1.106 94 L HN 0.617 nan 8.230 nan 0.000 0.467 95 T N 0.728 115.162 114.554 -0.199 0.000 2.875 95 T HA 0.460 4.810 4.350 0.000 0.000 0.284 95 T C -2.511 172.089 174.700 -0.166 0.000 0.995 95 T CA -1.976 59.981 62.100 -0.238 0.000 1.060 95 T CB 1.604 70.242 68.868 -0.384 0.000 0.967 95 T HN 0.224 nan 8.240 nan 0.000 0.476 96 P HA 0.197 nan 4.420 nan 0.000 0.271 96 P C -0.156 177.244 177.300 0.166 0.000 1.218 96 P CA -0.679 62.446 63.100 0.042 0.000 0.780 96 P CB 0.283 31.997 31.700 0.023 0.000 0.901 97 C N 3.362 122.755 119.300 0.155 0.000 2.576 97 C HA 0.298 4.758 4.460 0.000 0.000 0.401 97 C C 1.485 176.526 174.990 0.084 0.000 1.314 97 C CA 0.629 59.741 59.018 0.157 0.000 1.855 97 C CB -1.302 26.486 27.740 0.079 0.000 2.537 97 C HN 0.757 nan 8.230 nan 0.000 0.578 98 T N 0.854 115.443 114.554 0.058 0.000 3.132 98 T HA 0.061 4.411 4.350 0.000 0.000 0.274 98 T C 0.929 175.623 174.700 -0.009 0.000 1.011 98 T CA 0.433 62.550 62.100 0.028 0.000 0.899 98 T CB -0.819 68.076 68.868 0.045 0.000 1.089 98 T HN 0.993 nan 8.240 nan 0.000 0.543 99 C N 0.369 119.645 119.300 -0.040 0.000 2.791 99 C HA 0.727 5.187 4.460 0.000 0.000 0.270 99 C C 2.377 177.352 174.990 -0.026 0.000 1.257 99 C CA -0.205 58.783 59.018 -0.050 0.000 1.699 99 C CB -1.447 26.236 27.740 -0.095 0.000 1.904 99 C HN 0.776 nan 8.230 nan 0.000 0.603 100 G N 1.399 110.193 108.800 -0.010 0.000 2.205 100 G HA2 -0.316 3.644 3.960 0.000 0.000 0.269 100 G HA3 -0.316 3.644 3.960 0.000 0.000 0.269 100 G C 0.411 175.311 174.900 0.001 0.000 0.977 100 G CA 0.802 45.902 45.100 0.001 0.000 0.652 100 G HN 1.057 nan 8.290 nan 0.000 0.539 101 S N -0.423 115.272 115.700 -0.007 0.000 2.558 101 S HA 0.393 4.863 4.470 0.000 0.000 0.287 101 S C 1.395 175.993 174.600 -0.003 0.000 1.321 101 S CA 0.941 59.138 58.200 -0.006 0.000 1.048 101 S CB 0.609 63.805 63.200 -0.007 0.000 0.844 101 S HN 0.614 nan 8.310 nan 0.000 0.512 102 S N 2.085 117.780 115.700 -0.008 0.000 2.650 102 S HA 0.213 4.683 4.470 0.000 0.000 0.240 102 S C -0.831 173.740 174.600 -0.049 0.000 1.007 102 S CA -0.454 57.737 58.200 -0.014 0.000 0.984 102 S CB 0.185 63.383 63.200 -0.003 0.000 0.910 102 S HN 0.661 nan 8.310 nan 0.000 0.509 103 D N 2.381 122.749 120.400 -0.054 0.000 2.467 103 D HA 0.424 5.064 4.640 0.000 0.000 0.220 103 D C -0.344 175.846 176.300 -0.183 0.000 1.103 103 D CA 0.028 53.959 54.000 -0.115 0.000 0.886 103 D CB 0.506 41.294 40.800 -0.019 0.000 1.025 103 D HN 0.236 nan 8.370 nan 0.000 0.514 104 L N 1.550 122.564 121.223 -0.348 0.000 2.331 104 L HA 0.581 4.921 4.340 0.000 0.000 0.268 104 L C -0.789 175.691 176.870 -0.650 0.000 1.015 104 L CA -1.116 53.535 54.840 -0.315 0.000 0.807 104 L CB 1.160 43.067 42.059 -0.254 0.000 1.293 104 L HN 0.208 nan 8.230 nan 0.000 0.451 105 Y N 0.853 121.087 120.300 -0.110 0.000 2.332 105 Y HA 0.388 4.937 4.550 -0.001 0.000 0.325 105 Y C -0.668 175.159 175.900 -0.122 0.000 1.054 105 Y CA -0.557 57.489 58.100 -0.091 0.000 1.119 105 Y CB 1.984 40.409 38.460 -0.058 0.000 1.168 105 Y HN 0.253 nan 8.280 nan 0.000 0.439 106 L N 4.589 125.785 121.223 -0.046 0.000 2.292 106 L HA 0.693 5.033 4.340 0.000 0.000 0.284 106 L C -0.967 175.874 176.870 -0.049 0.000 1.065 106 L CA -0.449 54.322 54.840 -0.115 0.000 0.806 106 L CB 0.920 42.815 42.059 -0.275 0.000 1.175 106 L HN 0.422 nan 8.230 nan 0.000 0.431 107 V N 4.462 124.349 119.914 -0.044 0.000 2.394 107 V HA 0.535 4.655 4.120 0.000 0.000 0.282 107 V C 0.569 176.637 176.094 -0.044 0.000 1.031 107 V CA -0.200 62.084 62.300 -0.026 0.000 0.881 107 V CB 1.271 33.087 31.823 -0.012 0.000 0.982 107 V HN 0.961 nan 8.190 nan 0.000 0.451 108 T N 1.989 116.506 114.554 -0.061 0.000 2.910 108 T HA 0.390 4.740 4.350 0.000 0.000 0.279 108 T C 1.100 175.726 174.700 -0.123 0.000 0.989 108 T CA -0.496 61.542 62.100 -0.103 0.000 0.968 108 T CB 1.121 69.876 68.868 -0.189 0.000 1.135 108 T HN 0.698 nan 8.240 nan 0.000 0.562 109 R N -0.512 119.845 120.500 -0.239 0.000 2.237 109 R HA 0.024 4.364 4.340 0.000 0.000 0.219 109 R C 0.900 177.033 176.300 -0.278 0.000 1.080 109 R CA 1.315 57.245 56.100 -0.283 0.000 0.995 109 R CB -0.802 29.287 30.300 -0.351 0.000 0.875 109 R HN 0.833 nan 8.270 nan 0.000 0.462 110 H N -0.126 118.916 119.070 -0.047 0.000 2.505 110 H HA 0.459 5.016 4.556 0.001 0.000 0.286 110 H C 0.444 175.766 175.328 -0.010 0.000 1.072 110 H CA 0.061 56.091 56.048 -0.030 0.000 1.141 110 H CB 1.161 30.890 29.762 -0.054 0.000 1.550 110 H HN 0.388 nan 8.280 nan 0.000 0.547 111 A N 0.611 123.459 122.820 0.047 0.000 2.847 111 A HA -0.229 4.091 4.320 0.000 0.000 0.263 111 A C -0.186 177.430 177.584 0.054 0.000 1.391 111 A CA 0.845 52.905 52.037 0.038 0.000 0.866 111 A CB -1.851 17.185 19.000 0.060 0.000 1.057 111 A HN 0.440 nan 8.150 nan 0.000 0.673 112 D N -0.389 120.044 120.400 0.055 0.000 2.341 112 D HA 0.442 5.082 4.640 0.000 0.000 0.245 112 D C 0.419 176.753 176.300 0.055 0.000 1.106 112 D CA 0.839 54.885 54.000 0.077 0.000 0.905 112 D CB 1.687 42.557 40.800 0.118 0.000 1.202 112 D HN 1.013 nan 8.370 nan 0.000 0.426 113 V N 1.800 121.761 119.914 0.078 0.000 2.350 113 V HA 0.545 4.665 4.120 0.000 0.000 0.285 113 V C -0.290 175.887 176.094 0.139 0.000 1.014 113 V CA -0.798 61.556 62.300 0.090 0.000 0.831 113 V CB 0.805 32.671 31.823 0.072 0.000 1.000 113 V HN 0.475 nan 8.190 nan 0.000 0.433 114 I N 4.385 125.021 120.570 0.109 0.000 2.441 114 I HA 0.772 4.942 4.170 0.000 0.000 0.295 114 I C -2.572 173.551 176.117 0.011 0.000 0.994 114 I CA -2.661 58.694 61.300 0.091 0.000 1.144 114 I CB 2.381 40.440 38.000 0.098 0.000 1.314 114 I HN 0.389 nan 8.210 nan 0.000 0.445 115 P HA 0.147 nan 4.420 nan 0.000 0.271 115 P C -0.620 176.531 177.300 -0.247 0.000 1.216 115 P CA -0.005 62.920 63.100 -0.291 0.000 0.771 115 P CB 1.650 33.233 31.700 -0.195 0.000 0.864 116 V N 3.357 123.076 119.914 -0.325 0.000 3.007 116 V HA 0.598 4.718 4.120 0.000 0.000 0.311 116 V C -0.923 175.059 176.094 -0.187 0.000 1.120 116 V CA -1.103 61.083 62.300 -0.189 0.000 0.980 116 V CB 2.679 34.423 31.823 -0.131 0.000 1.033 116 V HN 0.321 nan 8.190 nan 0.000 0.429 117 R N 3.462 123.901 120.500 -0.102 0.000 2.207 117 R HA 0.416 4.756 4.340 0.000 0.000 0.334 117 R C 0.002 176.292 176.300 -0.017 0.000 1.013 117 R CA -0.559 55.499 56.100 -0.070 0.000 0.858 117 R CB 0.961 31.233 30.300 -0.046 0.000 1.094 117 R HN 0.944 nan 8.270 nan 0.000 0.457 118 R N 3.045 123.542 120.500 -0.005 0.000 2.522 118 R HA 0.020 4.360 4.340 0.000 0.000 0.284 118 R C 0.316 176.649 176.300 0.054 0.000 1.032 118 R CA 0.584 56.724 56.100 0.068 0.000 1.049 118 R CB 0.536 30.881 30.300 0.074 0.000 0.956 118 R HN 0.533 nan 8.270 nan 0.000 0.422 119 R N 2.744 123.286 120.500 0.070 0.000 2.572 119 R HA 0.235 4.575 4.340 0.000 0.000 0.370 119 R C -0.111 176.203 176.300 0.023 0.000 1.005 119 R CA 0.152 56.273 56.100 0.035 0.000 1.146 119 R CB 1.765 32.080 30.300 0.026 0.000 1.390 119 R HN 0.866 nan 8.270 nan 0.000 0.553 120 G N 0.762 109.581 108.800 0.032 0.000 2.428 120 G HA2 0.036 3.996 3.960 0.000 0.000 0.304 120 G HA3 0.036 3.996 3.960 0.000 0.000 0.304 120 G C -1.050 173.848 174.900 -0.003 0.000 1.303 120 G CA -0.478 44.617 45.100 -0.008 0.000 0.825 120 G HN 0.071 nan 8.290 nan 0.000 0.484 121 D N -1.875 118.491 120.400 -0.056 0.000 2.349 121 D HA 0.130 4.770 4.640 0.000 0.000 0.214 121 D C 1.497 177.660 176.300 -0.227 0.000 1.063 121 D CA 1.081 55.058 54.000 -0.039 0.000 0.847 121 D CB 0.514 41.304 40.800 -0.016 0.000 0.933 121 D HN 0.519 nan 8.370 nan 0.000 0.513 122 S N -1.380 114.036 115.700 -0.473 0.000 2.900 122 S HA 0.342 4.812 4.470 0.000 0.000 0.253 122 S C 0.378 174.318 174.600 -1.100 0.000 1.029 122 S CA -0.815 56.732 58.200 -1.088 0.000 1.096 122 S CB 0.444 63.297 63.200 -0.578 0.000 1.067 122 S HN -0.057 nan 8.310 nan 0.000 0.610 123 R N 0.760 120.982 120.500 -0.464 0.000 2.621 123 R HA 0.744 5.084 4.340 0.000 0.000 0.284 123 R C -0.573 175.857 176.300 0.217 0.000 0.998 123 R CA -0.203 55.863 56.100 -0.056 0.000 0.895 123 R CB 1.815 32.086 30.300 -0.049 0.000 1.195 123 R HN 0.337 nan 8.270 nan 0.000 0.450 124 G N 0.381 109.335 108.800 0.257 0.000 2.682 124 G HA2 0.404 4.364 3.960 0.000 0.000 0.300 124 G HA3 0.404 4.364 3.960 0.000 0.000 0.300 124 G C -0.848 174.104 174.900 0.088 0.000 1.391 124 G CA -0.464 44.735 45.100 0.166 0.000 0.990 124 G HN 0.483 nan 8.290 nan 0.000 0.501 125 S N 1.208 116.932 115.700 0.041 0.000 2.554 125 S HA 0.616 5.086 4.470 0.000 0.000 0.278 125 S C 0.136 174.734 174.600 -0.002 0.000 1.242 125 S CA -0.753 57.461 58.200 0.023 0.000 1.051 125 S CB 1.430 64.638 63.200 0.013 0.000 0.986 125 S HN 0.526 nan 8.310 nan 0.000 0.502 126 L N 2.927 124.152 121.223 0.003 0.000 2.367 126 L HA 0.207 4.547 4.340 0.000 0.000 0.275 126 L C 1.238 178.099 176.870 -0.015 0.000 1.129 126 L CA -0.506 54.328 54.840 -0.010 0.000 0.839 126 L CB 0.380 42.446 42.059 0.012 0.000 1.133 126 L HN 0.751 nan 8.230 nan 0.000 0.453 127 L N 1.539 122.745 121.223 -0.028 0.000 2.313 127 L HA 0.005 4.345 4.340 0.000 0.000 0.214 127 L C 0.324 177.184 176.870 -0.017 0.000 1.119 127 L CA 0.680 55.504 54.840 -0.026 0.000 0.809 127 L CB -0.237 41.800 42.059 -0.037 0.000 0.933 127 L HN 0.627 nan 8.230 nan 0.000 0.449 128 S N -0.882 114.809 115.700 -0.016 0.000 2.672 128 S HA 0.492 4.962 4.470 0.000 0.000 0.291 128 S C -2.532 172.057 174.600 -0.018 0.000 1.145 128 S CA -1.251 56.937 58.200 -0.020 0.000 1.013 128 S CB 1.757 64.939 63.200 -0.030 0.000 1.017 128 S HN -0.173 nan 8.310 nan 0.000 0.487 129 P HA 0.356 nan 4.420 nan 0.000 0.269 129 P C -0.520 176.767 177.300 -0.023 0.000 1.215 129 P CA -0.418 62.681 63.100 -0.002 0.000 0.780 129 P CB 0.471 32.172 31.700 0.001 0.000 0.898 130 R N 2.032 122.536 120.500 0.007 0.000 2.750 130 R HA 0.488 4.828 4.340 0.000 0.000 0.281 130 R C -2.634 173.691 176.300 0.041 0.000 0.972 130 R CA -2.620 53.466 56.100 -0.023 0.000 0.912 130 R CB 0.924 31.270 30.300 0.077 0.000 1.187 130 R HN 0.304 nan 8.270 nan 0.000 0.464 131 P HA -0.018 nan 4.420 nan 0.000 0.265 131 P C 1.031 178.432 177.300 0.169 0.000 1.193 131 P CA -0.036 63.114 63.100 0.083 0.000 0.765 131 P CB 0.645 32.386 31.700 0.070 0.000 0.823 132 V N 2.853 122.850 119.914 0.138 0.000 2.317 132 V HA -0.297 3.823 4.120 0.000 0.000 0.251 132 V C 2.572 178.772 176.094 0.177 0.000 1.065 132 V CA 2.891 65.282 62.300 0.152 0.000 1.049 132 V CB -1.578 30.306 31.823 0.103 0.000 0.651 132 V HN 0.741 nan 8.190 nan 0.000 0.450 133 S N -1.056 114.743 115.700 0.165 0.000 2.469 133 S HA -0.255 4.215 4.470 0.000 0.000 0.238 133 S C 1.878 176.623 174.600 0.242 0.000 0.998 133 S CA 1.588 59.890 58.200 0.171 0.000 0.957 133 S CB -0.680 62.603 63.200 0.138 0.000 0.764 133 S HN 0.688 nan 8.310 nan 0.000 0.514 134 Y N 1.140 121.519 120.300 0.131 0.000 2.337 134 Y HA 0.267 4.818 4.550 0.002 0.000 0.293 134 Y C 1.719 177.737 175.900 0.196 0.000 1.123 134 Y CA 0.706 58.903 58.100 0.161 0.000 1.201 134 Y CB -0.028 38.501 38.460 0.113 0.000 1.011 134 Y HN 0.223 nan 8.280 nan 0.000 0.545 135 L N 0.052 121.413 121.223 0.230 0.000 2.416 135 L HA 0.077 4.417 4.340 0.000 0.000 0.216 135 L C 0.651 177.662 176.870 0.236 0.000 1.098 135 L CA 0.603 55.586 54.840 0.238 0.000 0.840 135 L CB -1.111 41.185 42.059 0.396 0.000 0.981 135 L HN -0.110 nan 8.230 nan 0.000 0.462 136 K N 0.947 121.447 120.400 0.167 0.000 2.451 136 K HA 0.297 4.617 4.320 0.000 0.000 0.280 136 K C 1.158 177.814 176.600 0.093 0.000 1.020 136 K CA 0.783 57.142 56.287 0.119 0.000 1.008 136 K CB -0.105 32.459 32.500 0.107 0.000 0.917 136 K HN 0.341 nan 8.250 nan 0.000 0.478 137 G N 1.952 110.808 108.800 0.093 0.000 2.141 137 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 137 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 137 G C 0.611 175.563 174.900 0.086 0.000 0.982 137 G CA 0.488 45.646 45.100 0.096 0.000 0.662 137 G HN 0.489 nan 8.290 nan 0.000 0.527 138 S N -0.202 115.578 115.700 0.133 0.000 2.603 138 S HA 0.359 4.829 4.470 0.000 0.000 0.232 138 S C 1.242 176.048 174.600 0.343 0.000 1.016 138 S CA 0.599 58.924 58.200 0.208 0.000 0.976 138 S CB 0.465 63.801 63.200 0.226 0.000 0.921 138 S HN 1.471 nan 8.310 nan 0.000 0.516 139 S N 0.986 116.768 115.700 0.135 0.000 2.563 139 S HA 0.447 4.917 4.470 0.000 0.000 0.284 139 S C 1.383 176.088 174.600 0.176 0.000 1.331 139 S CA 0.540 58.742 58.200 0.004 0.000 1.047 139 S CB 0.606 63.738 63.200 -0.114 0.000 0.859 139 S HN 0.807 nan 8.310 nan 0.000 0.514 140 G N 1.811 110.730 108.800 0.200 0.000 2.217 140 G HA2 -0.097 3.863 3.960 0.000 0.000 0.246 140 G HA3 -0.097 3.863 3.960 0.000 0.000 0.246 140 G C 0.488 175.519 174.900 0.218 0.000 0.990 140 G CA -0.030 45.208 45.100 0.230 0.000 0.627 140 G HN 1.465 nan 8.290 nan 0.000 0.522 141 G N 0.804 109.746 108.800 0.238 0.000 2.507 141 G HA2 0.644 4.604 3.960 0.000 0.000 0.271 141 G HA3 0.644 4.604 3.960 0.000 0.000 0.271 141 G C -2.174 172.814 174.900 0.146 0.000 1.189 141 G CA -0.550 44.654 45.100 0.174 0.000 0.859 141 G HN 0.284 nan 8.290 nan 0.000 0.542 142 P HA 0.320 nan 4.420 nan 0.000 0.290 142 P C -0.843 176.438 177.300 -0.032 0.000 1.276 142 P CA -0.562 62.557 63.100 0.032 0.000 0.808 142 P CB 1.733 33.449 31.700 0.026 0.000 0.966 143 L N 3.813 124.971 121.223 -0.109 0.000 2.276 143 L HA 0.310 4.650 4.340 0.000 0.000 0.286 143 L C 0.347 177.145 176.870 -0.121 0.000 1.061 143 L CA -0.380 54.341 54.840 -0.199 0.000 0.807 143 L CB 0.418 42.188 42.059 -0.483 0.000 1.177 143 L HN 0.191 nan 8.230 nan 0.000 0.429 144 L N 2.622 123.829 121.223 -0.026 0.000 2.334 144 L HA 0.538 4.878 4.340 0.000 0.000 0.272 144 L C 0.295 177.220 176.870 0.092 0.000 1.020 144 L CA -0.639 54.228 54.840 0.044 0.000 0.812 144 L CB 1.393 43.493 42.059 0.068 0.000 1.264 144 L HN 0.829 nan 8.230 nan 0.000 0.439 145 C N 0.975 120.324 119.300 0.081 0.000 2.365 145 C HA 0.567 5.027 4.460 0.000 0.000 0.374 145 C C -1.223 173.840 174.990 0.122 0.000 1.318 145 C CA -1.290 57.780 59.018 0.087 0.000 2.239 145 C CB 0.851 28.601 27.740 0.016 0.000 2.144 145 C HN 0.736 nan 8.230 nan 0.000 0.581 146 P HA 0.020 nan 4.420 nan 0.000 0.226 146 P C 1.295 178.584 177.300 -0.019 0.000 1.153 146 P CA 1.225 64.365 63.100 0.066 0.000 0.777 146 P CB -0.085 31.669 31.700 0.090 0.000 0.794 147 S N -1.201 114.481 115.700 -0.030 0.000 2.603 147 S HA 0.258 4.728 4.470 0.000 0.000 0.220 147 S C 1.543 176.192 174.600 0.082 0.000 0.967 147 S CA 0.675 58.857 58.200 -0.031 0.000 0.920 147 S CB -0.922 62.175 63.200 -0.172 0.000 0.773 147 S HN 0.335 nan 8.310 nan 0.000 0.529 148 G N 1.515 110.359 108.800 0.075 0.000 2.147 148 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 148 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 148 G C -0.213 174.806 174.900 0.198 0.000 1.005 148 G CA -0.058 45.102 45.100 0.099 0.000 0.713 148 G HN 0.537 nan 8.290 nan 0.000 0.515 149 H N 0.009 119.077 119.070 -0.005 0.000 2.488 149 H HA 0.699 5.255 4.556 -0.000 0.000 0.347 149 H C 0.761 176.084 175.328 -0.009 0.000 1.174 149 H CA -0.004 56.043 56.048 -0.002 0.000 1.307 149 H CB 1.312 31.075 29.762 0.000 0.000 1.517 149 H HN 0.526 nan 8.280 nan 0.000 0.554 150 A N 1.763 124.639 122.820 0.094 0.000 2.309 150 A HA 0.346 4.666 4.320 0.000 0.000 0.290 150 A C 0.719 178.311 177.584 0.015 0.000 1.206 150 A CA -0.464 51.592 52.037 0.031 0.000 0.850 150 A CB 0.096 19.104 19.000 0.013 0.000 1.118 150 A HN 0.583 nan 8.150 nan 0.000 0.523 151 V N 2.479 122.369 119.914 -0.039 0.000 3.125 151 V HA 0.401 4.521 4.120 0.000 0.000 0.249 151 V C 1.330 177.399 176.094 -0.042 0.000 1.113 151 V CA 1.467 63.730 62.300 -0.061 0.000 1.106 151 V CB -0.361 31.362 31.823 -0.166 0.000 0.768 151 V HN 1.263 nan 8.190 nan 0.000 0.468 152 G N 0.052 108.801 108.800 -0.084 0.000 2.321 152 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 152 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 152 G C -1.785 173.141 174.900 0.043 0.000 1.287 152 G CA -0.293 44.842 45.100 0.059 0.000 0.846 152 G HN 0.303 nan 8.290 nan 0.000 0.508 153 I N -2.584 118.079 120.570 0.155 0.000 2.474 153 I HA 0.762 4.932 4.170 0.000 0.000 0.294 153 I C -0.480 175.838 176.117 0.335 0.000 1.005 153 I CA -1.157 60.259 61.300 0.192 0.000 1.113 153 I CB 1.962 40.061 38.000 0.165 0.000 1.289 153 I HN 0.368 nan 8.210 nan 0.000 0.436 154 F N 5.878 125.914 119.950 0.143 0.000 2.593 154 F HA 0.124 4.651 4.527 0.001 0.000 0.393 154 F C 1.144 177.050 175.800 0.177 0.000 1.037 154 F CA 0.206 58.306 58.000 0.168 0.000 1.195 154 F CB 0.365 39.432 39.000 0.112 0.000 1.034 154 F HN 0.752 nan 8.300 nan 0.000 0.552 155 R N 3.609 124.169 120.500 0.101 0.000 2.194 155 R HA 0.598 4.938 4.340 0.000 0.000 0.194 155 R C -0.638 175.540 176.300 -0.203 0.000 0.985 155 R CA 0.743 56.834 56.100 -0.015 0.000 1.104 155 R CB 0.394 30.737 30.300 0.072 0.000 1.092 155 R HN 0.661 nan 8.270 nan 0.000 0.555 156 A N -0.046 122.615 122.820 -0.264 0.000 2.608 156 A HA 0.725 5.045 4.320 0.000 0.000 0.292 156 A C -1.809 175.785 177.584 0.016 0.000 1.066 156 A CA -0.427 51.483 52.037 -0.211 0.000 0.676 156 A CB 1.365 20.295 19.000 -0.117 0.000 1.277 156 A HN 0.270 nan 8.150 nan 0.000 0.413 157 A N 0.297 123.154 122.820 0.062 0.000 2.342 157 A HA 0.695 5.015 4.320 0.000 0.000 0.323 157 A C -0.614 177.031 177.584 0.103 0.000 1.125 157 A CA -0.493 51.667 52.037 0.204 0.000 0.785 157 A CB 1.107 20.274 19.000 0.278 0.000 1.221 157 A HN 1.477 nan 8.150 nan 0.000 0.463 158 V N 1.391 121.367 119.914 0.104 0.000 2.488 158 V HA 0.246 4.366 4.120 0.000 0.000 0.277 158 V C -0.175 175.955 176.094 0.059 0.000 1.046 158 V CA -0.278 62.058 62.300 0.062 0.000 0.986 158 V CB 0.391 32.245 31.823 0.052 0.000 0.989 158 V HN 0.919 nan 8.190 nan 0.000 0.475 159 C N 3.590 122.915 119.300 0.041 0.000 2.322 159 C HA 0.423 4.883 4.460 0.000 0.000 0.324 159 C C 1.181 176.186 174.990 0.024 0.000 1.284 159 C CA -0.592 58.448 59.018 0.037 0.000 1.606 159 C CB 0.698 28.460 27.740 0.036 0.000 2.251 159 C HN 0.877 nan 8.230 nan 0.000 0.502 160 T N 3.297 117.864 114.554 0.023 0.000 3.240 160 T HA 0.216 4.566 4.350 0.000 0.000 0.248 160 T C 0.733 175.442 174.700 0.015 0.000 0.929 160 T CA 0.147 62.257 62.100 0.016 0.000 0.939 160 T CB -0.444 68.432 68.868 0.013 0.000 1.114 160 T HN 0.669 nan 8.240 nan 0.000 0.558 161 R N -0.489 120.021 120.500 0.017 0.000 2.466 161 R HA -0.045 4.295 4.340 0.000 0.000 0.436 161 R C 0.892 177.204 176.300 0.020 0.000 0.938 161 R CA 0.599 56.709 56.100 0.016 0.000 0.790 161 R CB -1.500 28.808 30.300 0.012 0.000 1.888 161 R HN 0.599 nan 8.270 nan 0.000 0.430 162 G N -0.633 108.183 108.800 0.026 0.000 2.241 162 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 162 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 162 G C 0.087 175.011 174.900 0.039 0.000 0.998 162 G CA 0.509 45.628 45.100 0.030 0.000 0.621 162 G HN 0.955 nan 8.290 nan 0.000 0.519 163 V N -1.231 118.705 119.914 0.037 0.000 2.667 163 V HA 0.951 5.071 4.120 0.000 0.000 0.308 163 V C 0.366 176.492 176.094 0.054 0.000 1.048 163 V CA -0.268 62.058 62.300 0.044 0.000 0.928 163 V CB 1.706 33.545 31.823 0.026 0.000 1.004 163 V HN 1.804 nan 8.190 nan 0.000 0.444 164 A N 3.160 126.024 122.820 0.075 0.000 2.331 164 A HA 0.708 5.028 4.320 0.000 0.000 0.283 164 A C 0.515 178.138 177.584 0.066 0.000 1.142 164 A CA -0.433 51.658 52.037 0.089 0.000 0.812 164 A CB 0.877 19.960 19.000 0.138 0.000 1.074 164 A HN 1.010 nan 8.150 nan 0.000 0.497 165 K N 0.413 120.849 120.400 0.060 0.000 2.425 165 K HA 0.481 4.801 4.320 0.000 0.000 0.201 165 K C 0.188 176.816 176.600 0.048 0.000 1.128 165 K CA 1.063 57.375 56.287 0.043 0.000 1.000 165 K CB 1.111 33.630 32.500 0.031 0.000 0.961 165 K HN 0.856 nan 8.250 nan 0.000 0.555 166 A N 0.260 123.122 122.820 0.071 0.000 2.606 166 A HA 0.656 4.976 4.320 0.000 0.000 0.293 166 A C -1.460 176.206 177.584 0.137 0.000 1.082 166 A CA -0.768 51.318 52.037 0.082 0.000 0.685 166 A CB 1.344 20.383 19.000 0.065 0.000 1.284 166 A HN -0.013 nan 8.150 nan 0.000 0.408 167 V N -0.993 119.023 119.914 0.170 0.000 2.735 167 V HA 0.701 4.821 4.120 0.000 0.000 0.310 167 V C -0.767 175.510 176.094 0.305 0.000 1.061 167 V CA -0.729 61.752 62.300 0.303 0.000 0.913 167 V CB 1.869 33.841 31.823 0.249 0.000 1.005 167 V HN 0.856 nan 8.190 nan 0.000 0.428 168 D N 3.337 123.918 120.400 0.303 0.000 2.177 168 D HA 0.595 5.235 4.640 0.000 0.000 0.247 168 D C -1.156 175.335 176.300 0.317 0.000 1.063 168 D CA -0.109 53.983 54.000 0.154 0.000 0.867 168 D CB 1.804 42.626 40.800 0.036 0.000 1.168 168 D HN 0.656 nan 8.370 nan 0.000 0.445 169 F N 0.339 120.366 119.950 0.128 0.000 2.601 169 F HA 0.426 4.953 4.527 0.000 0.000 0.309 169 F C -1.153 174.677 175.800 0.050 0.000 1.089 169 F CA -1.236 56.841 58.000 0.128 0.000 0.940 169 F CB 0.548 39.631 39.000 0.138 0.000 1.273 169 F HN -0.047 nan 8.300 nan 0.000 0.450 170 V N 3.496 123.537 119.914 0.212 0.000 2.479 170 V HA 0.232 4.352 4.120 0.000 0.000 0.281 170 V C -2.011 174.191 176.094 0.180 0.000 1.031 170 V CA -1.266 61.080 62.300 0.077 0.000 1.038 170 V CB 0.227 32.067 31.823 0.028 0.000 0.981 170 V HN 0.594 nan 8.190 nan 0.000 0.478 171 P HA 0.077 nan 4.420 nan 0.000 0.271 171 P C 0.897 178.205 177.300 0.012 0.000 1.218 171 P CA 0.004 63.191 63.100 0.146 0.000 0.780 171 P CB 0.931 32.647 31.700 0.027 0.000 0.901 172 V N 2.873 122.793 119.914 0.010 0.000 2.407 172 V HA -0.231 3.889 4.120 0.000 0.000 0.248 172 V C 1.960 177.974 176.094 -0.134 0.000 1.055 172 V CA 1.983 64.219 62.300 -0.106 0.000 1.049 172 V CB -0.981 30.803 31.823 -0.064 0.000 0.662 172 V HN 0.610 nan 8.190 nan 0.000 0.455 173 E N 0.613 120.772 120.200 -0.069 0.000 2.267 173 E HA -0.197 4.153 4.350 0.000 0.000 0.197 173 E C 2.182 178.718 176.600 -0.107 0.000 0.998 173 E CA 1.582 57.940 56.400 -0.071 0.000 0.830 173 E CB -0.697 28.982 29.700 -0.035 0.000 0.751 173 E HN 0.775 nan 8.360 nan 0.000 0.491 174 S N -0.169 115.451 115.700 -0.133 0.000 2.501 174 S HA 0.070 4.540 4.470 0.000 0.000 0.220 174 S C 2.033 176.479 174.600 -0.258 0.000 0.997 174 S CA -0.000 58.108 58.200 -0.154 0.000 0.919 174 S CB -0.178 62.950 63.200 -0.121 0.000 0.778 174 S HN 0.110 nan 8.310 nan 0.000 0.523 175 M N 1.341 120.708 119.600 -0.389 0.000 2.156 175 M HA 0.017 4.497 4.480 0.000 0.000 0.264 175 M C 2.250 178.257 176.300 -0.488 0.000 1.067 175 M CA 1.561 56.413 55.300 -0.747 0.000 1.131 175 M CB -0.350 31.575 32.600 -1.125 0.000 1.368 175 M HN 0.390 nan 8.290 nan 0.000 0.416 176 E N -0.486 119.553 120.200 -0.269 0.000 2.106 176 E HA -0.132 4.218 4.350 0.000 0.000 0.192 176 E C 1.952 178.495 176.600 -0.095 0.000 0.984 176 E CA 1.476 57.804 56.400 -0.121 0.000 0.806 176 E CB -0.132 29.525 29.700 -0.071 0.000 0.750 176 E HN 0.424 nan 8.360 nan 0.000 0.458 177 T N 0.396 114.883 114.554 -0.112 0.000 2.746 177 T HA -0.164 4.186 4.350 0.000 0.000 0.267 177 T C 2.197 176.844 174.700 -0.088 0.000 1.039 177 T CA 1.863 63.915 62.100 -0.080 0.000 1.142 177 T CB -0.389 68.436 68.868 -0.073 0.000 0.866 177 T HN 0.402 nan 8.240 nan 0.000 0.444 178 T N 0.547 115.012 114.554 -0.149 0.000 2.995 178 T HA 0.049 4.399 4.350 0.000 0.000 0.269 178 T C 1.572 176.118 174.700 -0.257 0.000 1.091 178 T CA 0.563 62.565 62.100 -0.163 0.000 1.128 178 T CB -0.544 68.222 68.868 -0.170 0.000 0.891 178 T HN 0.288 nan 8.240 nan 0.000 0.492 179 M N 1.608 121.059 119.600 -0.250 0.000 2.804 179 M HA 0.172 4.652 4.480 0.000 0.000 0.208 179 M C 0.141 176.488 176.300 0.078 0.000 1.109 179 M CA 0.381 55.620 55.300 -0.101 0.000 1.029 179 M CB -0.374 32.257 32.600 0.052 0.000 1.806 179 M HN 0.201 nan 8.290 nan 0.000 0.491 180 R N 0.000 120.538 120.500 0.064 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.142 56.100 0.071 0.000 0.921 180 R CB 0.000 30.319 30.300 0.032 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535